       5
Molecule          1  -401.01494625   C
C     -0.01269814     1.08580416     0.00800100
H      0.00215042    -0.00603132     0.00197612
H      1.01173084     1.46375116     0.00027657
H     -0.54081507     1.44752661    -0.87664372
H     -0.52381363     1.43793264     0.90639729
       4
Molecule          2  -280.39946868   N
N     -0.04042605     1.02410775     0.06256380
H      0.01725746     0.01254521    -0.02737716
H      0.91578937     1.35874519    -0.02875776
H     -0.52027774     1.34353213    -0.77554261
       3
Molecule          3  -215.15981922   O
O     -0.03436050     0.97753957     0.00760159
H      0.06476649     0.02057220     0.00153463
H      0.87179037     1.30079240     0.00069313
       4
Molecule          4  -389.01633769   C#C
C      0.59953949     0.00000000     1.00000000
C     -0.59953949     0.00000000     1.00000000
H     -1.66163859     0.00000000     1.00000000
H      1.66163859     0.00000000     1.00000000
       3
Molecule          5  -304.09171619   C#N
C     -0.01332393     1.13246572     0.00827589
N      0.00231072    -0.01915859     0.00192873
H     -0.02780270     2.19894930     0.01415379
       4
Molecule          6  -362.29133691   C=O
C     -0.01397770     1.18021143     0.00775250
O      0.00231399    -0.01966366     0.00216107
H      0.91496029     1.78951117     0.00395656
H     -0.95910972     1.76401798     0.01718284
       8
Molecule          7  -679.86132899   CC
C     -0.01870400     1.52558201     0.01043281
C      0.00210374    -0.00388191     0.00199882
H      0.99487275     1.93974324     0.00294120
H     -0.54207611     1.92361063    -0.86511735
H     -0.52524112     1.91417308     0.90002399
H      0.52548654    -0.40190784     0.87754395
H     -1.01147651    -0.41803380     0.00950849
H      0.50862619    -0.39247040    -0.88760117
       6
Molecule          8  -487.32008858   CO
C     -0.00828817     1.39046978    -0.00560069
O     -0.00797038    -0.02504537     0.02030606
H      1.00658338     1.81556366     0.00348335
H     -0.54657475     1.79916975    -0.87390126
H     -0.52288871     1.72555240     0.89907326
H      0.44142019    -0.33354425    -0.77152059
       7
Molecule          9  -677.53766143   CC#C
C     -0.01782102     1.46435788     0.01009397
C      0.00208816     0.00950777     0.00201200
C      0.01834085    -1.19180518    -0.00450508
H      0.99782210     1.87425349     0.00260606
H     -0.54220434     1.85801178    -0.86721192
H     -0.52533306     1.84834356     0.90148138
H      0.03231658    -2.25314823    -0.01025999
       6
Molecule         10  -595.85789139   CC#N
C     -0.01788629     1.46712787     0.01011311
C      0.00173819     0.01035260     0.00207588
N      0.01765235    -1.14452926    -0.00420445
H      1.00202941     1.86089927     0.00245401
H     -0.54398848     1.84479901    -0.87075460
H     -0.52707783     1.83518166     0.90486329
       7
Molecule         11  -652.66946117   CC=O
C     -0.00294482     1.50991366     0.00867278
C      0.02608284     0.00327563    -0.03745912
O      0.94228801    -0.65507035    -0.45682576
H      0.92278802     1.92634242    -0.39146557
H     -0.86201540     1.87852481    -0.56479538
H     -0.15050638     1.84393383     1.04289100
H     -0.89443009    -0.48643408     0.35774865
       6
Molecule         12  -548.50037928   NC=O
N     -0.02589986     1.34614561     0.00889391
C      0.04646728    -0.01174341     0.00120425
O      1.07183520    -0.65258782    -0.01113313
H      0.82535497     1.88504948     0.00373769
H     -0.90837680     1.82679638     0.01891992
H     -0.96144100    -0.47500376     0.00807391
      11
Molecule         13  -960.37437688   CCC
C     -0.03113825     1.54081582     0.03192126
C      0.01215347     0.01092235    -0.01603259
C      0.72169129    -0.52583353    -1.26230570
H      0.97955987     1.96459116     0.03098367
H     -0.55840223     1.94831192    -0.83816075
H     -0.54252252     1.90153531     0.93005671
H      0.51522791    -0.36840234     0.88231134
H     -1.01070641    -0.38456999     0.02051783
H      1.75851210    -0.17376585    -1.30871516
H      0.74087192    -1.62024959    -1.27516511
H      0.22023351    -0.19051179    -2.17729020
       9
Molecule         14  -771.18027198   CCO
C     -0.00860504     1.50203829    -0.00681217
C      0.01099310    -0.01764877    -0.01377035
O      0.68088841    -0.44041803    -1.19313210
H      1.01153334     1.89662030    -0.01920155
H     -0.53159862     1.88076109    -0.88974659
H     -0.51674572     1.87611771     0.88710739
H      0.52377121    -0.38912295     0.88824082
H     -1.02027544    -0.40507261     0.01690670
H      0.69529573    -1.40179568    -1.20148495
       9
Molecule         15  -763.41986237   COC
C     -0.01482147     1.39241234     0.00567104
O     -0.00471537    -0.01360660     0.01459658
C      0.63794893    -0.55329676    -1.11358232
H      1.00528358     1.81015807     0.00465631
H     -0.54689560     1.79343530    -0.87251051
H     -0.53002895     1.72291969     0.91101696
H      0.13993792    -0.25599333    -2.05098375
H      1.69265275    -0.23868382    -1.17477743
H      0.59959435    -1.64180161    -1.02407616
       9
Molecule         16  -815.62237510   C1CC1
C     -0.01193280     1.51433198     0.01031700
C      1.30299118     0.77886562    -0.00617842
C      0.00867174     0.00767042     0.00201032
H     -0.30541464     2.01702117     0.92533239
H     -0.32275498     2.02680156    -0.89347839
H      1.88493396     0.79145020    -0.92119393
H      1.90226631     0.78165391     0.89766373
H     -0.27088043    -0.51289125     0.91137474
H     -0.28821983    -0.50310409    -0.90740824
       7
Molecule         17  -624.85949652   C1CO1
C      0.01537720     1.41764380     0.00956287
C      1.26478161     0.64923984    -0.00655044
O     -0.00024018    -0.00771006     0.00204055
H     -0.31763326     1.88586598     0.93475751
H     -0.33527583     1.89576673    -0.90397578
H      1.83246682     0.56256848    -0.93193290
H      1.85008258     0.55267938     0.90680147
      10
Molecule         18  -940.69944499   CC(C)=O
C     -0.00310189     1.48050328    -0.17259867
C     -0.04527202    -0.02887059     0.00139493
C      1.29705800    -0.72194415     0.16889042
O     -1.08643172    -0.64273343     0.00630393
H      0.59403529     1.74668579    -1.05225043
H     -1.01540407     1.87034023    -0.28382265
H      0.48099600     1.95070605     0.69099376
H      1.82512144    -0.32470731     1.04328658
H      1.14892507    -1.79597689     0.28554393
H      1.93682635    -0.52949692    -0.69995403
       9
Molecule         19  -835.19878801   CC(N)=O
C      0.00679889     1.49969736    -0.02567030
C     -0.02740385    -0.01752051    -0.14894811
N      1.17826667    -0.63324298     0.05691721
O     -1.03721965    -0.63980649    -0.40727572
H      0.91390280     1.92923755    -0.46100067
H     -0.87080896     1.91124186    -0.52345176
H     -0.02826124     1.78517271     1.03149125
H      1.98405139    -0.13175861     0.38674906
H      1.19049421    -1.63919563     0.10006209
       8
Molecule         20  -724.67993779   NC(N)=O
N      0.03605270     1.36077873    -0.12416403
C     -0.02591138    -0.02076560     0.00200645
N      1.21968479    -0.62334220     0.11963222
O     -1.06822866    -0.64174597     0.00865573
H      0.80749439     1.83455148     0.32144915
H     -0.85825775     1.80373500     0.02243770
H      1.99927148    -0.17303054    -0.33602496
H      1.18204327    -1.62147901    -0.02109234
      14
Molecule         21 -1241.77472317   CC(C)C
C     -0.03215888     1.54021598     0.01074456
C      0.03381741     0.00745852     0.00180716
C      0.71375572    -0.50856404    -1.27296949
C      0.73848999    -0.52220886     1.25750907
H      0.97522736     1.97414341     0.00528362
H     -0.56196769     1.92232326    -0.86835418
H     -0.54817239     1.91268414     0.90208039
H     -0.99752525    -0.37310578     0.00977297
H      1.75070021    -0.15586784    -1.33269631
H      0.73446691    -1.60328288    -1.29939696
H      0.19367011    -0.16085589    -2.17195508
H      0.23611990    -0.18382017     2.17005260
H      0.75964083    -1.61713153     1.27226101
H      1.77635866    -0.16985318     1.30053019
      12
Molecule         22 -1055.50606740   CC(C)O
C     -0.03315871     1.54782566    -0.00438815
C     -0.01108534     0.01859095     0.01676117
C      0.70938384    -0.53596711     1.23978444
O     -1.33219841    -0.51712554     0.05236057
H      0.98215692     1.95715900    -0.03182225
H     -0.56388100     1.92087623    -0.88845865
H     -0.54082548     1.93340945     0.88575489
H      0.51042122    -0.33767241    -0.88819176
H      0.22240492    -0.18785860     2.15650245
H      0.68242024    -1.62887638     1.23305141
H      1.75434301    -0.21246950     1.25524188
H     -1.81818681    -0.15577435    -0.69553962
       6
Molecule         23  -678.35656128   C#CC#C
C      0.68098021     0.00000000     0.00000000
C     -0.68098021     0.00000000     0.00000000
C     -1.88766603     0.00000000     0.00000000
C      1.88766603     0.00000000     0.00000000
H     -2.94960000     0.00000000     0.00000000
H      2.94960000     0.00000000     0.00000000
       5
Molecule         24  -589.96808752   C#CC#N
C      0.01510390     0.00000000     1.00000000
C      1.38233149     0.00000000     1.00000000
C     -1.18862525     0.00000000     1.00000000
H     -2.25177201     0.00000000     1.00000000
N      2.54296187     0.00000000     1.00000000
       4
Molecule         25  -497.02263999   N#CC#N
N      0.01745734    -1.16134217    -0.00415342
C      0.00253212    -0.00344278     0.00179939
C     -0.01611419     1.37220987     0.00934873
N     -0.03264302     2.53008276     0.01609090
       6
Molecule         26  -645.16946800   O=CC#C
O     -0.06776120    -0.04233838     0.00282489
C     -0.00562945     1.16382879     0.00743862
C      1.22985272     1.91339997     0.00028781
C      2.23625322     2.57430970    -0.00529277
H     -0.91670701     1.79467546     0.01781352
H      3.13429662     3.14370267    -0.01037656
       5
Molecule         27  -556.27271156   O=CC#N
O     -0.04055978    -0.03799144     0.00266513
C     -0.01768870     1.16193251     0.00746008
C      1.23315534     1.93381336     0.00043371
N      2.19857378     2.57055097    -0.00483320
H     -0.92627534     1.78959196     0.01764859
       6
Molecule         28  -617.80942764   O=CC=O
O      0.00337122    -0.03146586     0.00157206
C     -0.01713174     1.17081409     0.00676444
C      1.26555783     1.99719410    -0.00007703
O      1.24507069     3.19946589     0.00681275
H     -0.94690483     1.77678142     0.01852668
H      2.19534410     1.39121374    -0.01006739
      10
Molecule         29  -964.55735500   CC#CC
C     -0.01787959     1.46676893     0.01011180
C      0.00186644     0.01072913     0.00211109
C      0.01819704    -1.19272861    -0.00450723
C      0.03795170    -2.64876793    -0.01251193
H      0.86460312     1.87589979     0.51479719
H     -0.03217624     1.87210581    -1.00791002
H     -0.90233115     1.85185524     0.53003953
H     -0.83477011    -3.06339007     0.50451436
H      0.03276422    -3.04315564    -1.03491223
H      0.93213486    -3.03931642     0.48626606
      10
Molecule         30  -957.72440440   CCC#C
C     -0.03095840     1.54775025     0.03167945
C      0.01485375     0.00962471    -0.02082154
C      0.69099073    -0.49954575    -1.20857624
C      1.25222275    -0.89514467    -2.19527879
H      0.97899300     1.96621609     0.03373834
H     -0.56082354     1.95002902    -0.83580745
H     -0.54576708     1.88225519     0.93709062
H      0.51920135    -0.37425398     0.87496224
H     -1.00644802    -0.39030838     0.01340632
H      1.74594541    -1.25604187    -3.06299415
       9
Molecule         31  -876.14691841   CCC#N
C     -0.02522005     1.54773054     0.02133370
C      0.01183939     0.00999278    -0.01556702
C      0.68915114    -0.50836846    -1.20331488
N      1.22565733    -0.90360846    -2.14737482
H      0.98571620     1.96212990     0.02370153
H     -0.55522192     1.94599662    -0.84711771
H     -0.53962556     1.88294354     0.92536604
H      0.52481910    -0.38226048     0.86933355
H     -1.00453542    -0.39832109     0.00530071
       8
Molecule         32  -748.65770212   NCC#N
N     -0.03608099     1.48762533     0.03678072
C     -0.01039471     0.02517605    -0.01506608
C     -1.37180956    -0.52108920     0.02739272
N     -2.44026695    -0.95956444     0.03370519
H      0.91729752     1.83547547     0.05202682
H     -0.47162178     1.85677205    -0.80275569
H      0.48946161    -0.40880401    -0.89715168
H      0.52827150    -0.34533338     0.86469547
       8
Molecule         33  -764.29461057   OCC#C
O     -0.02013197     1.45738137     0.01010195
C      0.00168478     0.03579980     0.00224736
C     -1.36366691    -0.47481101     0.01255056
C     -2.47902835    -0.91970202     0.02082451
H      0.89446911     1.75736553     0.00327363
H      0.51979028    -0.35175413    -0.88980302
H      0.53670458    -0.36127661     0.88000894
H     -3.46773502    -1.30737009     0.02818120
       7
Molecule         34  -680.84338131   OCC#N
O     -0.03738221     1.44547841     0.01010769
C      0.01292906     0.03441661     0.00209165
C     -1.35747452    -0.48874523     0.01239738
N     -2.42135277    -0.93685184     0.02016053
H      0.86898057     1.76972949     0.00417577
H      0.51692713    -0.36329790    -0.89215814
H      0.53387616    -0.37278749     0.88223921
      10
Molecule         35  -932.63406579   CCC=O
C      0.16879340     1.52513042    -0.15747056
C     -0.18737625     0.06194763     0.14679374
C      0.50917645    -0.43996215     1.39125850
O      1.18191079    -1.43565585     1.45816384
H      1.23126511     1.63137254    -0.39632693
H     -0.40744668     1.89431681    -1.00969246
H     -0.04931034     2.17266260     0.69857432
H     -1.26905160    -0.01668067     0.32854433
H      0.06279062    -0.60250479    -0.68474036
H      0.35384841     0.20663370     2.28871052
       9
Molecule         36  -826.38604502   CNC=O
C      0.01474916     1.47888256    -0.03509326
N      0.18708077     0.03831317    -0.02906851
C      0.45703661    -0.66858895     1.10069001
O      0.58457996    -0.19876202     2.21119705
H      0.76025289     1.96736104    -0.67198126
H     -0.98462423     1.75984483    -0.38485103
H      0.14269849     1.82387718     0.99149397
H      0.10386349    -0.46937726    -0.89461379
H      0.55047568    -1.75253452     0.88868242
       8
Molecule         37  -754.98864515   COC=O
C      0.10653781     1.43512049     0.03336100
O      0.42686564     0.04716929     0.09309945
C      0.50714862    -0.63652665    -1.06318297
O      0.76927014    -1.79955017    -1.11010475
H      0.92349251     2.00385139     0.48465728
H     -0.03757815     1.76927183    -1.00057425
H     -0.81269569     1.60801916     0.59873287
H      0.30458460    -0.00231902    -1.94965553
       8
Molecule         38  -741.66410908   OCC=O
O      0.19375856     1.37170995     0.31398297
C      0.04992637     0.01405481    -0.04526239
C     -1.40888025    -0.39635680    -0.20601574
O     -1.77729462    -1.37233860    -0.80361689
H     -0.01723186     1.91269132    -0.45337758
H      0.60440478    -0.26519766    -0.95205725
H      0.46740406    -0.57521679     0.78176270
H     -2.11835055     0.30075962     0.29870515
      14
Molecule         39 -1240.87612961   CCCC
C     -0.03007624     1.55804912     0.02980774
C      0.00707277     0.02834877    -0.00712529
C      0.71320792    -0.52989340    -1.24765581
C      0.75036895    -2.05959366    -1.28458957
H      0.98195330     1.97845113     0.02800797
H     -0.55582433     1.96212343    -0.84270157
H     -0.54083762     1.92692755     0.92493697
H      0.50928672    -0.34909049     0.89361319
H     -1.01733481    -0.36542299     0.03207393
H      0.21098948    -0.15245770    -2.14839302
H      1.73761331    -0.13611625    -1.28685672
H      1.27616854    -2.46366410    -0.41210980
H     -0.26165699    -2.48000447    -1.28273552
H      1.26108491    -2.42846444    -2.17974803
      12
Molecule         40 -1051.58225069   CCCO
C     -0.00379012     1.52196790     0.01027996
C     -0.03589372    -0.00778254     0.00225671
C     -1.45219016    -0.56653711     0.01284386
O     -1.36799785    -1.98394604     0.00453606
H      1.02477576     1.89411231     0.00239793
H     -0.51286674     1.93764614    -0.86653888
H     -0.49584080     1.92801344     0.90121721
H      0.48140784    -0.39530552    -0.88316064
H      0.49828589    -0.40486256     0.87330348
H     -1.98734220    -0.20399494     0.90666062
H     -2.00431485    -0.19459473    -0.86666460
H     -2.26171819    -2.33824298     0.01034748
      12
Molecule         41 -1047.24616026   CCOC
C     -0.00519551     1.50868224     0.03308760
C      0.01316580    -0.01037819     0.01988643
O      0.69758944    -0.46344140     1.16868979
C      0.76688491    -1.86508183     1.24602669
H      1.01445476     1.90423799     0.02996018
H     -0.52990866     1.89184059    -0.84726911
H     -0.51263765     1.87805843     0.92875424
H     -1.01599507    -0.40998729     0.00714282
H      0.51093143    -0.38369435    -0.89219395
H     -0.23415841    -2.32451489     1.28977780
H      1.30129276    -2.29853663     0.38486095
H      1.30990287    -2.11811998     2.16013206
      10
Molecule         42  -863.48252230   OCCO
O     -0.01418735     1.42642242    -0.05423651
C     -0.00391839     0.00717714     0.03496062
C     -1.42317019    -0.55560600    -0.01256639
O     -2.11229413    -0.10563875    -1.17228313
H     -0.18987882     1.64154705    -0.97555148
H      0.59659504    -0.43315430    -0.77409095
H      0.47311116    -0.24903733     0.98747216
H     -1.39494859    -1.64975279    -0.06283188
H     -1.96497417    -0.27216915     0.90131972
H     -2.35925991     0.80944396    -1.00614597
      12
Molecule         43 -1098.27083772   CC1CC1
C     -0.03602245     1.52092949     0.01569161
C      0.01938487     0.01004403     0.04814953
C      1.30891671    -0.71251995    -0.24920416
C      0.75347423    -0.70267714     1.15564676
H      0.90105691     1.95389291     0.38283338
H     -0.19640365     1.89437369    -1.00208569
H     -0.84685273     1.90588930     0.64451322
H     -0.88416809    -0.48001889    -0.30566335
H      1.26900901    -1.63903068    -0.81150371
H      2.19010738    -0.11131209    -0.44927513
H      1.26248862    -0.09487455     1.89690028
H      0.33540836    -1.62248918     1.54980695
      10
Molecule         44  -910.71578754   CC1CO1
C     -0.01646343     1.51830705     0.00771445
C     -0.02743227     0.01657694    -0.10889741
C      0.77296553    -0.70131886    -1.10863115
O      1.17212293    -0.66702969     0.26278829
H      0.91865980     1.92914217    -0.38285880
H     -0.85158014     1.95456506    -0.55109460
H     -0.11487702     1.82596470     1.05397777
H     -0.93582598    -0.47350600     0.24682793
H      0.44443922    -1.67201495    -1.47810622
H      1.40538284    -0.13600339    -1.79271491
      11
Molecule         45  -967.79593137   CN1CC1
C     -0.05275541     1.47419574     0.00999108
N      0.01940516     0.02189947     0.06334866
C      1.32511048    -0.56446850    -0.21420725
C      0.78051759    -0.54057993     1.17242760
H      0.86784202     1.97176076     0.36297285
H     -0.23845155     1.79095005    -1.02142866
H     -0.88683448     1.81938959     0.62950398
H      1.31992909    -1.48186782    -0.79602038
H      2.15202820     0.11020204    -0.43285248
H      1.24563570     0.14996098     1.87499245
H      0.37013358    -1.44020447     1.62233365
      10
Molecule         46  -907.68428930   OC1CC1
O      0.21577583     1.35386859    -0.10695107
C      0.01628099    -0.02832718    -0.02915694
C     -0.39081465    -0.71497009     1.24315669
C     -1.35118138    -0.64280380     0.06273589
H     -0.43642338     1.79062849     0.45006761
H      0.74981167    -0.52404050    -0.65624767
H      0.05959375    -1.66840483     1.49729237
H     -0.61369353    -0.08848006     2.10170640
H     -2.19821932     0.03058430     0.15411451
H     -1.56395912    -1.54640426    -0.49826515
      12
Molecule         47 -1097.78891044   C1CCC1
C     -0.02542957     1.54032578    -0.04215944
C      1.52564399     1.50419989     0.04121276
C      1.42146727     0.06146790     0.60844885
C     -0.02638833    -0.01070956     0.04935088
H     -0.46591372     1.99639894     0.84962894
H     -0.47900239     2.00028207    -0.92365389
H      1.98248278     1.51375334    -0.95303183
H      2.02191365     2.25986579     0.65522129
H      2.14291679    -0.67956358     0.25531480
H      1.43105853     0.05751479     1.70261879
H     -0.79053440    -0.48530296     0.66996573
H     -0.05233245    -0.47238446    -0.94236394
      10
Molecule         48  -907.44144313   C1COC1
C     -0.03489789     1.55259455    -0.08507691
C      1.49349183     1.45459700     0.10114677
O      1.42725884     0.02348990     0.27254886
C     -0.00634758     0.02236494     0.10944630
H     -0.56579210     2.11301721     0.68591527
H     -0.36628352     1.89393380    -1.06692327
H      2.10031724     1.73525720    -0.76898349
H      1.90023090     1.95506611     0.98896748
H     -0.51987849    -0.35595179     1.00235948
H     -0.31970062    -0.57567421    -0.75559275
      12
Molecule         49 -1070.24375479   CC(C)=NO
C     -0.10255370     1.49907127    -0.00133642
C     -0.00519774    -0.00343114    -0.02723470
C     -0.00688536    -0.76890740     1.26434744
N      0.08186799    -0.69202791    -1.10087306
O      0.07439067     0.13215394    -2.24195258
H      0.78342093     1.94690862    -0.46354050
H     -0.96150430     1.83614082    -0.59021965
H     -0.19854173     1.87462989     1.01931607
H     -0.92620012    -0.57297946     1.82982479
H      0.07256154    -1.84064782     1.07516863
H      0.82937178    -0.45553340     1.90133089
H      0.13975924    -0.51254299    -2.95389260
      10
Molecule         50 -1034.24039901   N1C=CC=C1
N     -0.00829694     1.35362838     0.00995971
C      1.28033254     1.82457421    -0.00022459
C      2.12216639     0.73698898    -0.01445600
C      1.30849904    -0.43109580    -0.01284154
C     -0.00342782    -0.01836884     0.00235736
H     -0.83243234     1.92772668     0.02122995
H      1.48471820     2.88312630     0.00354313
H      3.20066918     0.77343077    -0.02488416
H      1.64810599    -1.45539683    -0.02180394
H     -0.92551647    -0.57697054     0.00839402
       9
Molecule         51  -921.34768048   N1C=CN=C1
N     -0.00996090     1.35636172     0.01000855
C      1.29535422     1.79575578    -0.00047017
C      2.05550519     0.65637438    -0.01422927
N      1.25385745    -0.46275132    -0.01260894
C      0.02301170    -0.00706382     0.00200146
H     -0.83195718     1.93618436     0.02132575
H      1.54553961     2.84344998     0.00289054
H      3.13177434     0.57569766    -0.02524155
H     -0.87667864    -0.60414531     0.00750794
       9
Molecule         52  -961.94628810   O1C=CC=C1
O     -0.03255819     1.35065130     0.00967376
C      1.25319237     1.79167710    -0.00030351
C      2.11664681     0.74375623    -0.01441494
C      1.30397796    -0.43852387    -0.01283316
C      0.01629568    -0.00777185     0.00191294
H      1.37951089     2.86161135     0.00427433
H      3.19376406     0.79865501    -0.02458604
H      1.63858893    -1.46383271    -0.02156949
H     -0.93736295    -0.50899925     0.00843891
       8
Molecule         53  -849.63527085   O1C=CN=C1
O     -0.03808298     1.35643965     0.00975193
C      1.26496982     1.76855319    -0.00061744
C      2.04955750     0.66630033    -0.01406047
N      1.24227075    -0.46732066    -0.01237541
C      0.04019820     0.00561577     0.00183569
H      1.43513907     2.83095265     0.00340823
H      3.12532898     0.59783015    -0.02480757
H     -0.89387707    -0.53342154     0.00796935
      17
Molecule         54 -1523.15247911   CC(C)(C)C
C     -0.01859029     1.53486266     0.01039904
C      0.00210320    -0.00413672     0.00196980
C      0.74643954    -0.51390760     1.24887638
C     -1.44190166    -0.53673615     0.01311457
C      0.72234971    -0.50049606    -1.26445632
H      0.99776928     1.94420529     0.00435474
H     -0.54181883     1.92841415    -0.86819911
H     -0.52758402     1.91888376     0.90148530
H      0.25549576    -0.17602728     2.16833067
H      0.77815389    -1.60892372     1.27088904
H      1.77964786    -0.14975834     1.26944035
H     -1.99871895    -0.18888794    -0.86408066
H     -1.45956909    -1.63227235     0.00649916
H     -1.98088827    -0.19979639     0.90561580
H      1.75482473    -0.13554018    -1.30118083
H      0.75396989    -1.59524036    -1.29822280
H      0.21358221    -0.15343900    -2.17067181
      15
Molecule         55 -1339.01170796   CC(C)(C)O
C     -0.00855999     1.54270147     0.00152717
C      0.00506780     0.00702635     0.01856160
C      0.76137731    -0.51839196     1.24766443
C     -1.42012774    -0.54933183    -0.02116008
O      0.62590477    -0.48363745    -1.17657057
H      1.01361406     1.94020776     0.00281128
H     -0.51459669     1.90702466    -0.89705781
H     -0.52214815     1.94882514     0.87918344
H      0.28130613    -0.20165548     2.17943598
H      0.79965506    -1.61131746     1.23022549
H      1.79096916    -0.14072935     1.26083003
H     -1.93854829    -0.19910724    -0.91828281
H     -1.39937632    -1.64259062    -0.04563833
H     -1.98850725    -0.23059656     0.85726520
H      1.53111188    -0.15488046    -1.19210222
       9
Molecule         56  -934.46576593   CC(=O)C#C
C     -0.00693851     1.49559567    -0.01063358
C     -0.02986170    -0.01594623     0.06248673
O     -0.08815239    -0.63215062     1.10334812
C      0.02336981    -0.70256747    -1.22062379
C      0.06738132    -1.26058341    -2.28623129
H      0.90429806     1.83281887    -0.51655384
H     -0.85338524     1.85556926    -0.60552819
H     -0.05237764     1.91099807     0.99695949
H      0.10466868    -1.77036047    -3.21832617
       8
Molecule         57  -847.38313937   CC(=O)C#N
C     -0.01171097     1.49973776    -0.01213268
C     -0.02919740    -0.00338745     0.07151218
O     -0.09164028    -0.64592927     1.08732241
C      0.03831104    -0.69690258    -1.23748557
N      0.09136286    -1.22982650    -2.26228068
H      0.90093132     1.83370670    -0.51814928
H     -0.85663933     1.84864400    -0.61618135
H     -0.06416540     1.92131542     0.99203818
       8
Molecule         59  -828.70343749   NC(=O)C#C
N     -0.04133932     1.33647789     0.00877872
C      0.06568443    -0.02249664     0.00114234
O      1.12420269    -0.61777745    -0.01161312
C     -1.22282756    -0.70874857     0.00971907
C     -2.26318627    -1.31095629     0.01643814
H      0.80414868     1.88310104     0.00374163
H     -0.93417211     1.79718316     0.01949885
H     -3.17503226    -1.85696932     0.02232619
       9
Molecule         60  -908.25406790   CC(=O)C=O
C     -0.43126066     1.30586664    -0.12758585
C      0.25285715    -0.01026988     0.13138867
O      0.69872099    -0.36890333     1.19604690
C      0.38978943    -0.96773680    -1.06226208
O     -0.01611268    -0.71564293    -2.16583718
H      0.10006565     1.85324490    -0.91332597
H     -1.44270433     1.13069361    -0.50923371
H     -0.46757554     1.89548158     0.78836479
H      0.90329886    -1.91558845    -0.79531972
       8
Molecule         62  -799.33473932   NC(=O)C=O
N     -0.05525471     1.32548527     0.00897211
C      0.08914463    -0.02926482     0.00067442
O      1.14625432    -0.61557106    -0.01184766
C     -1.26572030    -0.76623579     0.00970082
O     -1.34633733    -1.95993712     0.00463162
H      0.76915658     1.90387101     0.00448062
H     -0.95542294     1.77238646     0.01979397
H     -2.17175944    -0.11397285     0.02137746
      13
Molecule         63 -1238.79844575   CC(C)C#C
C     -0.01763434     1.54859468    -0.00253584
C     -0.01719180     0.00735789     0.03269604
C      0.75818463    -0.52820155     1.25278862
C     -1.38213303    -0.51768438     0.00775516
C     -2.50796392    -0.94005629     0.00478552
H      1.00944396     1.92639613    -0.02632830
H     -0.54514614     1.92217052    -0.88393459
H     -0.51243000     1.95339892     0.88560642
H      0.49366179    -0.34904155    -0.87265890
H      0.28968458    -0.19345372     2.18334679
H      0.77833392    -1.62102506     1.25783727
H      1.78952492    -0.16181727     1.23574954
H     -3.49998244    -1.31810165    -0.00723572
      12
Molecule         64 -1157.34583415   CC(C)C#N
C     -0.00242350     1.55035837     0.01056187
C     -0.01856600     0.01004352    -0.02261770
C     -1.45045318    -0.55766178     0.01293347
C      0.70125749    -0.48583168    -1.20172764
N      1.26190946    -0.87126766    -2.13619740
H      1.01959496     1.93673215     0.00349668
H     -0.52972844     1.96141639    -0.85498386
H     -0.50134251     1.90346839     0.91755862
H      0.52481877    -0.36222456     0.85525462
H     -2.02427903    -0.21428716    -0.85251869
H     -1.44438296    -1.65026927     0.00754107
H     -1.95805494    -0.21725882     0.91996760
      11
Molecule         65 -1033.88585616   CC(N)C#N
C     -0.01064295     1.54128691     0.00722087
C     -0.00203811     0.00756015     0.03863463
N      0.76268677    -0.47101822     1.19250856
C     -1.38541954    -0.52099256    -0.00194097
N     -2.45680847    -0.95636072     0.00694969
H      1.02043523     1.90106589     0.00392365
H     -0.52873161     1.91193452    -0.88031480
H     -0.51849536     1.94150431     0.89013197
H      0.50418828    -0.35805500    -0.86276072
H      0.30070681    -0.18364934     2.05155305
H      0.78148992    -1.48670299     1.20428183
      11
Molecule         66 -1050.45900874   CC(O)C#C
C     -0.00754278     1.55566144     0.08650633
C      0.01207541     0.02096553     0.04935916
O     -1.29150251    -0.52785128     0.22126386
C      0.65093362    -0.47718651    -1.17430507
C      1.13902673    -0.86577343    -2.20205518
H      1.00824243     1.95969458     0.04929733
H     -0.56272245     1.95192010    -0.76978085
H     -0.49328161     1.88929438     1.00704123
H      0.57811967    -0.34464907     0.91458864
H     -1.78516532    -0.35903262    -0.58909400
H      1.58078877    -1.22365060    -3.09919447
      10
Molecule         67  -967.43448592   CC(O)C#N
C     -0.00992462     1.54951908     0.00732200
C      0.00740485     0.01722020     0.05031270
O      0.72085722    -0.49630479     1.15864583
C     -1.36995095    -0.52355929     0.00894432
N     -2.45081572    -0.93233138     0.00716912
H      1.01892314     1.91630447     0.02724149
H     -0.50261490     1.90969362    -0.89997951
H     -0.54800426     1.95377611     0.87053664
H      0.53602846    -0.36494195    -0.82970945
H      0.27702643    -0.20644534     1.96421773
      13
Molecule         68 -1213.90075255   CC(C)C=O
C     -0.02629647     1.53877116    -0.00783747
C      0.01468904     0.00095310     0.00166037
C      0.74737862    -0.53388859     1.24420471
C     -1.40211264    -0.53859257    -0.01557820
O     -1.87620455    -1.23582351    -0.87399559
H      0.98823696     1.94625080     0.03705522
H     -0.50725090     1.92153422    -0.91285565
H     -0.57756514     1.92360883     0.85796386
H      0.50584680    -0.36421091    -0.90619124
H      0.22958380    -0.23909403     2.16431052
H      0.81692736    -1.62559499     1.22973438
H      1.76267153    -0.12846566     1.29050755
H     -2.00861510    -0.22792742     0.87121666
      11
Molecule         69 -1026.24028079   CC(O)C=O
C     -0.05483118     1.46032843    -0.17068647
C      0.07105714    -0.03524485     0.11225841
O      0.58204486    -0.33316656     1.40176256
C     -1.27639279    -0.74383027     0.03051185
O     -2.11855775    -0.49643175    -0.79163412
H      0.93158072     1.93091398    -0.23353204
H     -0.57713995     1.61290939    -1.11835562
H     -0.62444315     1.94776119     0.62573670
H      0.69687521    -0.50071620    -0.67159471
H      1.45603316     0.06066659     1.47858584
H     -1.40723217    -1.53388627     0.80211181
      12
Molecule         70 -1105.06174519   CN(C)C=O
C     -0.09776499     1.44917268     0.04561984
N      0.01043053     0.00373818    -0.00070600
C      0.05323028    -0.71432112     1.25264891
C      0.06728716    -0.64067225    -1.20060778
O      0.03636432    -0.11006515    -2.29109228
H      0.75650660     1.88747109     0.57647421
H     -0.11648577     1.81632103    -0.98049172
H     -1.01641106     1.75521548     0.56151415
H     -0.85453556    -0.53657675     1.84390168
H      0.13297722    -1.78696336     1.05851351
H      0.91637348    -0.40737846     1.85761345
H      0.14762240    -1.73801339    -1.06805139
      11
Molecule         71 -1034.76123187   CC(=O)CO
C     -0.01708808     1.44281136     0.03225501
C     -0.05544542    -0.06560572    -0.02375999
O     -0.17379913    -0.76196233     0.96223129
C      0.06068107    -0.73615179    -1.38825252
O      0.00877771    -2.12574390    -1.27749486
H      0.92062950     1.81463913    -0.39522215
H     -0.83050523     1.86542281    -0.56780350
H     -0.10911975     1.78049045     1.06493675
H     -0.75015067    -0.35235060    -2.03056074
H      1.00312898    -0.40389029    -1.85592942
H     -0.09063255    -2.29450960    -0.32608019
      13
Molecule         72 -1221.74211088   CCC(C)=O
C     -0.04384102     1.54099793    -0.03913814
C      0.02765132     0.01885817     0.04778773
C      0.76814644    -0.48842218     1.28000847
C      0.87850208    -1.99746312     1.42393323
O      1.24179142     0.26651340     2.09788702
H      0.95796454     1.97690198    -0.06816012
H     -0.58447717     1.85356031    -0.93690369
H     -0.55173626     1.95737759     0.83440529
H     -0.97692824    -0.42709877     0.05353178
H      0.51853486    -0.40806507    -0.83809409
H      1.39924980    -2.42678188     0.56053177
H      1.42001187    -2.24449367     2.33776426
H     -0.11750602    -2.45360651     1.45141965
      12
Molecule         73 -1116.15548509   CCC(N)=O
C     -0.00220144     1.53344329    -0.05960369
C     -0.03235837     0.01206167     0.06840265
C      0.69666086    -0.48196462     1.31828322
N      0.98104007    -1.82034162     1.31984698
O      1.00392124     0.24606232     2.24136749
H      1.02111190     1.89525169    -0.19182672
H     -0.59707204     1.86206427    -0.91645604
H     -0.39728839     1.99920712     0.84545201
H     -1.06936083    -0.34552935     0.13040806
H      0.39947165    -0.46906818    -0.81777020
H      0.63281951    -2.43917647     0.60874785
H      1.35708014    -2.22217793     2.16303522
      12
Molecule         74 -1112.96208941   CNC(C)=O
C      0.00619941     1.45933202    -0.03893859
N     -0.06411616     0.01422963    -0.12046901
C     -1.20595394    -0.68196796     0.16117120
C     -1.08982704    -2.19284899     0.02095775
O     -2.24482911    -0.14443077     0.49994418
H      0.75053989     1.78372520     0.69715573
H      0.25692001     1.90395263    -1.00876215
H     -0.97856026     1.81121438     0.27082194
H      0.75820982    -0.49543660    -0.39464024
H     -0.09909703    -2.53543104    -0.28970003
H     -1.34097671    -2.65395851     0.97972885
H     -1.82903100    -2.53483935    -0.70813076
      11
Molecule         75 -1001.50071997   CNC(N)=O
C      0.00922630     1.45021814    -0.03194543
N     -0.01429488    -0.00054646    -0.01782667
C     -1.21576579    -0.67252403     0.04421896
N     -1.09733352    -2.04644898    -0.15997741
O     -2.28599299    -0.12893711     0.24196027
H      0.89659038     1.81885022     0.49120949
H      0.00233950     1.86388504    -1.04914155
H     -0.88562684     1.79943346     0.48353298
H      0.75257305    -0.47506631    -0.46719265
H     -0.24882333    -2.48772194     0.16375654
H     -1.93419610    -2.53898393     0.11482880
      12
Molecule         76 -1096.30736059   COC(C)=N
C     -0.09160695     1.37540046    -0.00729426
O     -0.06964534    -0.04831581    -0.11148812
C      0.68114625    -0.56142673    -1.10732458
C      0.60405298    -2.06701550    -1.08766892
N      1.32645533     0.19266343    -1.89967731
H      0.91463916     1.76843655     0.16257460
H     -0.48562826     1.82624615    -0.92235216
H     -0.73971430     1.60007423     0.84110605
H     -0.43430065    -2.39242162    -1.20325205
H      1.20627110    -2.50049977    -1.88745640
H      0.95651337    -2.44976670    -0.12501838
H      1.83504115    -0.36104361    -2.58486055
      11
Molecule         77 -1047.29008593   COC(C)=O
C      0.07295254     1.38840919     0.06442046
O      0.21049114    -0.03740028     0.04612736
C      0.50102805    -0.57224288    -1.15975346
C      0.62218715    -2.07378323    -1.06030684
O      0.63922154     0.08224418    -2.16157325
H      1.00029720     1.87062570    -0.25532064
H     -0.73338957     1.70782089    -0.60080454
H     -0.15751280     1.65154060     1.09692954
H     -0.31330001    -2.50202851    -0.68941906
H      0.85646588    -2.48430275    -2.04157352
H      1.40651685    -2.34055496    -0.34634301
      10
Molecule         78  -937.55938761   COC(N)=O
C     -0.02645771     1.38305753     0.02085660
O      0.04139566    -0.04439503    -0.00277452
C      0.66775338    -0.56001625    -1.09000344
N      0.72605063    -1.92219983    -0.98822954
O      1.12952381     0.09648143    -1.99322180
H      0.97529779     1.82044307     0.02387306
H     -0.57085698     1.76214621    -0.84790425
H     -0.55410722     1.63835731     0.94043594
H      0.12662696    -2.38401590    -0.32566929
H      0.97230070    -2.41798421    -1.82732573
      10
Molecule         79  -921.73799137   NC(=O)CO
N     -0.08115607     1.31807026     0.01276742
C      0.05442259    -0.04477733     0.08155388
O      1.12163074    -0.59783950     0.20940553
C     -1.28687786    -0.79011642     0.06178435
O     -1.04605114    -2.13954195    -0.23957158
H      0.76623366     1.85991128    -0.04483425
H     -0.93021346     1.74567447    -0.31565615
H     -1.74559696    -0.65521334     1.05526700
H     -1.96026061    -0.31149222    -0.67026256
H     -1.85637296    -2.63017646    -0.07625478
      15
Molecule         81 -1333.21603050   CC(C)CO
C      0.00121309     1.54943838     0.01952415
C     -0.00083712     0.01699130    -0.03374704
C     -1.42460163    -0.55003061     0.00670373
C      0.74149800    -0.49463841    -1.26825461
O      2.09147597    -0.05694190    -1.19974889
H      1.02079793     1.93724468    -0.03489005
H     -0.56593135     1.96844780    -0.82122213
H     -0.46014381     1.91192379     0.94389884
H      0.54965307    -0.35808983     0.83978855
H     -2.00694938    -0.21645377    -0.86084236
H     -1.42443767    -1.64544246     0.00789494
H     -1.95295448    -0.21505456     0.90473980
H      0.68570646    -1.59488776    -1.30216540
H      0.24549680    -0.11288816    -2.17713300
H      2.53788024    -0.32812589    -2.00660551
      13
Molecule         82 -1149.02129353   CC(O)CO
C     -0.02775167     1.53421433     0.00651151
C      0.08343246     0.01218277     0.05258986
O      0.95856392    -0.48200710    -0.96694113
C      0.69767574    -0.49516451     1.35948812
O      2.02247062    -0.02842530     1.52222186
H      0.94333763     1.98841434     0.21841589
H     -0.37320516     1.87354041    -0.97716908
H     -0.74773817     1.89256394     0.74926853
H     -0.91671848    -0.43697036    -0.06040528
H      0.76726710    -0.01412177    -1.78502043
H      0.11650002    -0.13351914     2.21392431
H      0.65814685    -1.59563445     1.36274474
H      2.46378566    -0.22762476     0.68698431
      17
Molecule         83 -1521.32266150   CCC(C)C
C      0.05879035     1.56174169    -0.01945240
C     -0.01544024     0.03182306     0.00308332
C     -1.44103237    -0.54862028     0.05028629
C     -1.40777007    -2.07231030    -0.13012010
C     -2.18400529    -0.17659759     1.34114303
H      1.09435638     1.90233607    -0.11900072
H     -0.50689566     1.97217319    -0.86388098
H     -0.34407951     2.00628082     0.89579522
H      0.48926758    -0.36011214    -0.88953902
H      0.55254938    -0.35139446     0.86269887
H     -2.00031575    -0.12153682    -0.79559684
H     -0.85501131    -2.55065810     0.68775438
H     -2.41787513    -2.49543628    -0.13720127
H     -0.91928762    -2.35363802    -1.06914014
H     -3.19100197    -0.60699559     1.35137051
H     -1.65197294    -0.56010584     2.22063481
H     -2.28793759     0.90575132     1.46079572
      15
Molecule         84 -1336.10320157   CCC(C)O
C     -0.03841227     1.55621396     0.00935837
C      0.01907135     0.02716079    -0.02074203
C      0.73141506    -0.52709328    -1.25454422
C      0.83975868    -2.05206973    -1.22872655
O     -0.01226470    -0.08514394    -2.38973758
H      0.96845664     1.98863424     0.03526234
H     -0.54377006     1.93824134    -0.88074407
H     -0.57652955     1.91383386     0.89256698
H      0.53166867    -0.34991486     0.87240999
H     -0.99727186    -0.38638654    -0.00185289
H      1.74909346    -0.09943025    -1.28826184
H      1.34143968    -2.42487137    -2.12957624
H      1.41822012    -2.39229108    -0.36340871
H     -0.15616765    -2.50443859    -1.18308875
H      0.43090825    -0.40901616    -3.17979642
      15
Molecule         85 -1329.75970834   COC(C)C
C     -0.00857605     1.38097833     0.09454670
O     -0.02255106    -0.00739461    -0.13062576
C     -1.30243341    -0.61997805    -0.02088309
C     -1.18687286    -1.97885751    -0.70303918
C     -1.75587824    -0.74662760     1.43714508
H      1.00321550     1.73258087    -0.12443496
H     -0.71511468     1.90838275    -0.56674280
H     -0.24909065     1.64967237     1.13384681
H     -2.03737978    -0.00432241    -0.56884198
H     -0.44792779    -2.59945605    -0.18596870
H     -2.14751041    -2.50225525    -0.69102581
H     -0.86524212    -1.85860679    -1.74077836
H     -2.73321482    -1.23674908     1.49205117
H     -1.03621350    -1.34483828     2.00544671
H     -1.84898410     0.22935483     1.92198087
      15
Molecule         86 -1381.32278892   CC1(C)CC1
C     -0.03913204     1.50456305     0.04978913
C      0.00985856    -0.01113880     0.01248619
C     -1.24167981    -0.66663044    -0.53989979
C      1.33803387    -0.66895748    -0.27400430
C      0.75126442    -0.72221586     1.11862571
H      0.88633040     1.92490040     0.45579358
H     -0.18183878     1.92045743    -0.95489291
H     -0.86832076     1.85815718     0.67439648
H     -1.43570890    -0.34344387    -1.56976411
H     -1.15326757    -1.75757800    -0.54433832
H     -2.12221416    -0.40570820     0.05951361
H      1.34398374    -1.58235208    -0.86005084
H      2.20196897    -0.03329084    -0.43929326
H      1.21949576    -0.12246018     1.89246580
H      0.36153319    -1.67153717     1.47171932
      13
Molecule         87 -1195.95649178   CC1(C)CO1
C     -0.03970330     1.50954998    -0.04112233
C     -0.03023556    -0.00335329    -0.06498361
C     -1.24613189    -0.68356648     0.52531190
C      0.78937201    -0.71129193    -1.06027559
O      1.22546798    -0.60059036     0.29712283
H      0.88992772     1.90948478    -0.45296558
H     -0.87952723     1.90350108    -0.62376642
H     -0.14448576     1.87590604     0.98604429
H     -2.15218727    -0.41012616    -0.02629495
H     -1.13412584    -1.77005431     0.49747032
H     -1.38586631    -0.38055453     1.56882757
H      0.50712690    -1.71386874    -1.38085018
H      1.37088104    -0.14369322    -1.78640853
      13
Molecule         88 -1194.54647800   CC1(O)CC1
C     -0.03714052     1.53215920     0.01332310
C      0.01344335     0.02117019     0.01922005
O     -1.17476104    -0.59735284    -0.40931260
C      1.30744798    -0.69902106    -0.27389650
C      0.70844749    -0.71373504     1.12226318
H      0.89026861     1.96240279     0.40276135
H     -0.17846151     1.91561262    -1.00518522
H     -0.87011232     1.88955201     0.62730953
H     -1.28352265    -0.40225391    -1.34690641
H      1.23973813    -1.61642115    -0.84783774
H      2.20543993    -0.11523820    -0.44744474
H      1.19539159    -0.13889834     1.90240284
H      0.24735439    -1.63670241     1.45378480
      10
Molecule         89  -959.61383541   N=C1CCO1
N     -0.04445152     1.25623533     0.31681915
C     -0.03914559     0.04913710    -0.01670558
C     -1.08749619    -1.04164446    -0.11488033
C      0.09869688    -1.90754844    -0.58225894
O      0.99647508    -0.76306629    -0.44028010
H      0.88935980     1.66481350     0.24916893
H     -1.54324114    -1.32235812     0.83572172
H     -1.86910036    -0.85713839    -0.85325910
H      0.39739753    -2.72227350     0.08158721
H      0.06945080    -2.25418345    -1.61796084
      11
Molecule         90 -1080.90012060   O=C1CCC1
O     -0.00101746     0.01846628    -0.20114742
C     -0.01405811     1.19658059     0.00205306
C     -1.13542911     2.22979148     0.21957980
C     -0.03500884     3.29097637     0.53052223
C      1.08469664     2.25947795     0.18994331
H     -1.71642814     2.41772662    -0.68901078
H     -1.83392757     1.98415059     1.02444244
H     -0.05534741     4.17585264    -0.10670963
H     -0.02541477     3.61399048     1.57278917
H      1.81074389     2.03288534     0.97578973
H      1.63600801     2.46255380    -0.73376244
      10
Molecule         91  -974.79830954   O=C1CCN1
O      0.03184134    -0.03461682     0.00849836
C     -0.02440334     1.16440533     0.02160811
C     -1.14541322     2.23712809     0.03012901
C      0.00928805     3.27945878     0.04557758
N      0.93843838     2.14652109     0.03554396
H     -1.77030529     2.23779730    -0.86428437
H     -1.77632809     2.21765386     0.92007934
H      0.07170564     3.91863516    -0.84072193
H      0.06622603     3.89826625     0.94657952
H      1.94616840     2.09535713     0.03855945
       9
Molecule         92  -910.93416084   O=C1CCO1
O      0.04424004     0.03933243    -0.33071104
C     -0.04854479     1.17416230     0.00410076
C     -1.14211656     2.23611850     0.15338361
C      0.02332538     3.12357010     0.61681625
O      0.95663808     2.01190122     0.42603746
H     -1.62573755     2.51482212    -0.78401102
H     -1.90009213     1.99553386     0.90028663
H      0.28368077     3.96172751    -0.03229287
H      0.00782250     3.43942655     1.66162725
      10
Molecule         93  -952.61333977   O=C1CNC1
O      0.00053891     0.00665475    -0.09743049
C     -0.01371990     1.19213881     0.03139936
C     -1.10668681     2.26612284     0.17247913
N     -0.03543445     3.25123475     0.48533693
C      1.05328615     2.29521506     0.14383904
H     -1.65047970     2.42796175    -0.76886054
H     -1.83606786     2.11370530     0.97567410
H     -0.05434600     4.07193609    -0.10727051
H      1.80754206     2.16277968     0.92736250
H      1.56737937     2.47130277    -0.81152688
       9
Molecule         94  -887.11829396   O=C1COC1
O     -0.00031692     0.00676321    -0.17139774
C     -0.01417098     1.18672865    -0.00980279
C     -1.08283120     2.27653381     0.15574094
O     -0.03856115     3.26460423     0.27513986
C      1.02857270     2.30515693     0.12774311
H     -1.72923855     2.43647507    -0.71671274
H     -1.70219898     2.19346725     1.05800754
H      1.67366781     2.23923293     1.01324179
H      1.64705068     2.48224548    -0.76148355
      15
Molecule         95 -1380.72790995   CC1CCC1
C     -0.47005934     1.44206547    -0.06684548
C      0.14287306     0.05485144     0.03747984
C      1.37254693    -0.30295273    -0.84679168
C      1.95947994    -1.09364561     0.35326039
C      0.99887433    -0.30768787     1.28563099
H      0.29210839     2.21844829     0.06844100
H     -0.93614604     1.60094605    -1.04612799
H     -1.24148161     1.59707353     0.69627593
H     -0.63517341    -0.70560132    -0.10055095
H      1.19338376    -0.84118177    -1.78129390
H      1.96867777     0.58857708    -1.07004184
H      1.69873597    -2.15500718     0.30521100
H      3.03253510    -1.01077235     0.54148058
H      1.48290386     0.58242428     1.70211026
H      0.51304296    -0.84979686     2.10121062
      13
Molecule         96 -1193.38119292   CC1CCO1
C     -0.32308228     1.53751451     0.01947624
C      0.11847214     0.08900172    -0.00523140
C      0.87489284    -0.43763303    -1.24721738
C      1.97841048    -0.80657483    -0.23740356
O      1.27344926    -0.15419108     0.83794040
H      0.49211985     2.19658795    -0.29527664
H     -1.17615835     1.68923490    -0.65134808
H     -0.62776963     1.82747912     1.03013205
H     -0.71410200    -0.56389187     0.29597305
H      0.41033314    -1.26269706    -1.78910031
H      1.15560811     0.34596269    -1.95459519
H      2.09501012    -1.88349764    -0.05606083
H      2.96970344    -0.36924147    -0.40408009
      13
Molecule         97 -1190.03719496   CC1COC1
C     -0.18371124     1.54668909    -0.01671129
C      0.04513382     0.04386724     0.02270494
C      1.20301104    -0.54034580    -0.81983464
O      1.80061686    -1.15530615     0.33924991
C      0.83391983    -0.54313754     1.21648003
H      0.75102609     2.09256015     0.15344911
H     -0.58319248     1.86155707    -0.98694169
H     -0.89843724     1.85917126     0.75244153
H     -0.89506736    -0.48768372    -0.14843995
H      0.93560472    -1.27857588    -1.58543917
H      1.86392938     0.21379924    -1.27081649
H      1.29414565     0.20948993     1.87273952
H      0.31517042    -1.28326856     1.83756393
      13
Molecule         98 -1194.77426394   OC1CCC1
O      0.54622847     1.03270424    -0.58398083
C     -0.00112269    -0.11036621     0.01898238
C      0.13945950    -0.34310429     1.54777117
C     -1.26863784    -0.99876517     1.51632654
C     -1.53844651    -0.26418236     0.17423510
H      0.20332379     1.80433874    -0.12071219
H      0.41296647    -0.95857955    -0.53560402
H      0.98890738    -0.92719626     1.90921867
H      0.11786549     0.61323034     2.08356053
H     -1.20828813    -2.08191064     1.38036699
H     -1.94143614    -0.79119746     2.35014116
H     -2.00495682     0.71307933     0.34581493
H     -2.09160311    -0.78230202    -0.61249171
      11
Molecule         99 -1002.22486590   OC1COC1
O      0.07721714     1.41738724    -0.14439016
C      0.01675156     0.02484791     0.03233817
C      0.11193823    -0.54392541     1.47000744
O     -1.16387804    -1.20093191     1.32441605
C     -1.41930178    -0.52040930     0.07750673
H      1.00022214     1.67889479    -0.21697466
H      0.66036495    -0.50380879    -0.68180327
H      0.91806589    -1.25385265     1.68878628
H      0.09146208     0.24427487     2.23499232
H     -2.16139683     0.28183960     0.18222436
H     -1.72867456    -1.20941157    -0.71550887
      15
Molecule        100 -1379.40449248   CC1CC1C
C     -0.05189850     1.55217435    -0.10318438
C      0.01226648     0.04690675     0.03747520
C      1.30115692    -0.70661553    -0.19725724
C      0.70431939    -0.64893239     1.19003562
C      1.39750324     0.09481280     2.31078011
H      0.87404209     2.03543171     0.22162228
H     -0.21641357     1.83695278    -1.14852958
H     -0.87157646     1.97673684     0.48797046
H     -0.88508206    -0.45596941    -0.31580786
H      1.27663658    -1.64149022    -0.74697967
H      2.19424067    -0.11404121    -0.37569359
H      0.21672461    -1.56377934     1.51902400
H      1.91317356     0.99051175     1.95271747
H      0.68738009     0.40901468     3.08446972
H      2.14934633    -0.54151807     2.79111543
      13
Molecule        101 -1191.78104377   CC1CC1O
C     -0.07992786     1.55914739    -0.03875994
C      0.00042206     0.05111569     0.04346551
C      1.31748624    -0.66230034    -0.20269965
C      0.71624326    -0.61854924     1.18128126
O      1.28134126     0.21474798     2.15341739
H      0.80207677     2.01979988     0.41147972
H     -0.15235410     1.89225261    -1.07968732
H     -0.95836082     1.93564781     0.49643179
H     -0.88615174    -0.46939753    -0.30918496
H      1.32384464    -1.60086657    -0.74666557
H      2.18619315    -0.03316813    -0.37068758
H      0.28509951    -1.54025035     1.57291630
H      2.12931661    -0.16234387     2.40895930
      14
Molecule        102 -1249.36445019   CC1CN1C
C     -0.17034561     1.55765735    -0.10065470
C      0.01075256     0.05574638    -0.05225833
C      0.71794239    -0.67802425    -1.14204150
N      1.29811574    -0.59777508     0.19386866
C      2.50047290     0.20256923     0.36428818
H      0.60876703     2.05717913    -0.68119301
H     -1.13238698     1.79957181    -0.56489127
H     -0.17350949     1.98946323     0.90659028
H     -0.81010441    -0.46148051     0.44427396
H      0.39136106    -1.66274618    -1.46771171
H      1.16668484    -0.06908735    -1.92776126
H      2.58340476     1.06745445    -0.31262255
H      2.55143652     0.56892747     1.39502638
H      3.37185012    -0.43769461     0.19201862
      13
Molecule        103 -1195.07107592   CC1OC1C
C     -0.03345961     1.54674842    -0.13373520
C     -0.04966080     0.05914273     0.10861437
O      1.17261123    -0.65888877    -0.09925231
C      0.62653087    -0.62548063     1.22492030
C      1.43849738     0.05647689     2.29618065
H      0.84261573     2.02417904     0.30895947
H     -0.02020603     1.75197977    -1.20938503
H     -0.93419215     2.01073729     0.28317577
H     -0.92262410    -0.44789053    -0.31001063
H      0.19593793    -1.58039168     1.53656778
H      1.84118250     1.01302927     1.95813013
H      0.82514514     0.22925358     3.18745348
H      2.28152757    -0.57796414     2.58961605
      11
Molecule        104 -1003.86768569   OC1CC1O
O     -0.21698881     1.38232771    -0.01065487
C     -0.04264742    -0.01056277     0.00359496
C     -0.44537712    -0.78810109     1.23942002
C     -1.33875879    -0.77006164     0.01454137
O     -2.51912350    -0.03512818     0.03493490
H      0.31132294     1.76666219     0.69585205
H      0.79150680    -0.36804586    -0.59698311
H      0.10762966    -1.68832059     1.48585311
H     -0.79729457    -0.21163045     2.08918306
H     -1.42235166    -1.67564341    -0.57866479
H     -2.25168682     0.89376328    -0.01140936
      13
Molecule        105 -1222.68902267   C1C2CC1C2
C     -0.04457743     1.57042376     0.01104178
C      1.47408968     1.22984265    -0.00672639
C      1.16829931     0.14431094     1.06637449
C      0.03912537     0.01620934     0.00242630
C      1.14621190     0.15421908    -1.08267767
H     -0.43297940     2.03652309     0.92125393
H     -0.45229209     2.04572916    -0.88591629
H      2.30711561     1.93440788    -0.01214045
H      1.87347297    -0.68893115     1.13733056
H      0.87209634     0.50200285     2.05682325
H     -0.79393529    -0.68831643     0.00764131
H      0.82998902     0.52071432    -2.06362038
H      1.84971192    -0.67827993    -1.17564181
      11
Molecule        106 -1027.33716734   C1C2CC1O2
C     -0.06177998     1.59313455     0.02471779
C      1.43253619     1.19109025     0.01306213
C      1.15434719     0.13753120     1.11187258
C      0.05958965     0.05040606     0.02161003
O      1.11842613     0.16487101    -1.00957673
H     -0.46081010     2.08011238     0.91855004
H     -0.43075606     2.03028060    -0.90367915
H      2.31662132     1.80865434    -0.14903494
H      1.85113524    -0.70095314     1.13619797
H      0.86848731     0.48905350     2.10687140
H     -0.71067215    -0.70650958    -0.13018970
       9
Molecule        107  -951.22717135   C#CCC#C
C     -0.04786540    -1.22494590    -0.00405774
C     -0.00749909    -0.02540897     0.00197990
C      0.02535789     1.43802958     0.00953012
C      1.37953427     1.99382442    -0.00043174
C      2.48460828     2.46211798    -0.00847000
H     -0.07824013    -2.28633031    -0.00943810
H     -0.53039772     1.81873471    -0.85834805
H     -0.51366390     1.80932944     0.89191589
H      3.46440661     2.87130270    -0.01559421
       8
Molecule        108  -868.05518380   C#CCC#N
C     -0.02167348    -1.21621657    -0.00424959
C      0.00116655    -0.01717279     0.00197241
C      0.01168920     1.44329124     0.00971706
C      1.36634983     2.01054037    -0.00017460
N      2.42418274     2.47247645    -0.00781024
H     -0.03718228    -2.27841774    -0.00980756
H     -0.53080302     1.83302883    -0.86101750
H     -0.51402369     1.82359337     0.89479428
       7
Molecule        109  -782.39700374   N#CCC#N
N     -0.05885437    -1.17085188    -0.00372224
C     -0.01281654    -0.01810076     0.00217705
C      0.01202439     1.44723605     0.00972361
C      1.37094458     1.99598734    -0.00030096
N      2.43024509     2.45294513    -0.00795472
H     -0.53420960     1.82140946    -0.86407366
H     -0.51742530     1.81203065     0.89770079
       9
Molecule        110  -928.66632341   O=CCC#C
O      0.02288185    -0.12839048     0.03675179
C      0.03901545     1.04886743    -0.19473289
C      1.30811732     1.90472284    -0.12877938
C      1.32924147     2.94497176    -1.14493712
C      1.29967905     3.78538451    -2.00294455
H     -0.88068328     1.61350602    -0.45941970
H      1.33022896     2.35753589     0.87426640
H      2.17452575     1.23909463    -0.19557638
H      1.29204166     4.53341450    -2.75677565
       8
Molecule        111  -844.83482341   O=CCC#N
O      0.00423837    -0.10570923     0.10784033
C      0.02504622     1.05363532    -0.19220174
C      1.31230484     1.89239896    -0.14806839
C      1.33885248     2.93417003    -1.16681832
N      1.32162444     3.74818332    -1.98625861
H     -0.88515960     1.61026147    -0.49608445
H      1.36181072     2.36103267     0.84466242
H      2.17343522     1.22474279    -0.23805407
       9
Molecule        112  -858.99708462   N=CNC=O
N      0.18920638     1.34147548     0.00721611
C      0.05659154     0.08288992     0.00224848
N     -1.17494459    -0.57400815     0.00989887
C     -2.45703294    -0.04186309     0.02474791
O     -2.75564241     1.12017140     0.03401111
H      1.17930042     1.58227742    -0.00039765
H      0.87627846    -0.64706954    -0.00869251
H     -1.12988435    -1.58147544     0.00403888
H     -3.20223151    -0.86479402     0.02708466
       8
Molecule        113  -791.99413355   N=COC=O
N     -0.09456416     1.29314898     0.01018238
C     -0.01870573     0.04053228     0.00235715
O     -1.17596082    -0.69143895     0.00941646
C     -1.07736786    -2.05189556     0.00139508
O     -2.03638475    -2.75384737     0.00685244
H      0.83744295     1.70423233     0.00354371
H      0.88756115    -0.57589772    -0.00980765
H     -0.03112112    -2.40801115    -0.01041992
       8
Molecule        114  -806.54984320   O=CNC=O
O     -0.29935484    -0.00601791     0.00417166
C     -0.10217292     1.17544617     0.00826071
N      1.14479361     1.80389642     0.00038478
C      2.40833958     1.20960320    -0.01396334
O      2.63748579     0.03394146    -0.02214413
H     -0.91105992     1.93407138     0.01931404
H      1.13109141     2.81444605     0.00571015
H      3.19636210     1.98995277    -0.01676663
       9
Molecule        115  -967.62587631   CC#CC#C
C     -0.01794521     1.47217115     0.01016868
C      0.00200250     0.02103433     0.00188028
C      0.01845465    -1.18856630    -0.00475155
C      0.03668616    -2.54929406    -0.01212422
C      0.05290770    -3.75680152    -0.01854364
H      0.99849069     1.88141173     0.00275419
H     -0.54276740     1.86521009    -0.86775934
H     -0.52586997     1.85522199     0.90232682
H      0.06711451    -4.81818340    -0.02414960
       8
Molecule        116  -881.05780751   CC#CC#N
C     -0.01790107     1.46957838     0.01014232
C      0.00207009     0.02020217     0.00195640
C      0.01849535    -1.18729671    -0.00462041
C      0.03665928    -2.55216237    -0.01201798
N      0.05202188    -3.71382595    -0.01820716
H      1.00008128     1.87313448     0.00262373
H     -0.54339159     1.85677844    -0.86914530
H     -0.52649734     1.84688778     0.90353577
       9
Molecule        117  -934.93326048   CC#CC=O
C     -0.00046457     1.47471886     0.01007674
C     -0.00352294     0.02301574     0.00230807
C     -0.02467295    -1.18438407    -0.00397895
C     -0.00500955    -2.62356973    -0.01203393
O     -0.99063428    -3.32538167    -0.00298573
H      1.01831822     1.87507043     0.00468279
H     -0.52596739     1.86636881    -0.86765833
H     -0.51310167     1.85706484     0.89943145
H      1.01386203    -3.06230140    -0.02769139
      11
Molecule        118 -1051.97444411   CC#CCO
C     -0.01325056     1.45420894    -0.00939127
C     -0.01884196    -0.00054470     0.02730829
C     -0.03097501    -1.20335788     0.05453359
C     -0.02240571    -2.65947038     0.09715214
O     -1.25712243    -3.16273437    -0.40257610
H      0.79565266     1.83590134    -0.64203922
H     -0.95711505     1.83787341    -0.41201478
H      0.11654201     1.87973689     0.99177630
H      0.82731091    -3.03355831    -0.49762646
H      0.14863759    -2.98976361     1.13511775
H     -1.21231396    -4.12334203    -0.35818314
      13
Molecule        119 -1244.71837008   CCC#CC
C     -0.17305474     1.53383987     0.04528290
C      0.15145079     0.03160838    -0.04705361
C      0.80565302    -0.48780860     1.14992371
C      1.34430837    -0.89303422     2.14786119
C      1.99623134    -1.39332973     3.35019421
H      0.73871568     2.11953282     0.19118791
H     -0.66112100     1.87766151    -0.87179819
H     -0.84040371     1.73560959     0.88765118
H     -0.77359001    -0.53012400    -0.23157592
H      0.79023749    -0.14991847    -0.92129130
H      1.40972941    -2.19022716     3.82120402
H      2.98809565    -1.80223166     3.12684631
H      2.12769887    -0.59857454     4.09313806
      12
Molecule        120 -1082.79457168   COC=NC
C     -0.04271613     1.37837249    -0.04136654
O     -0.00256618    -0.00750145     0.27198837
C     -1.15418995    -0.68093501     0.07566972
N     -1.22880734    -1.91137057     0.32094184
C     -2.49961170    -2.56197013     0.08422589
H      0.95286033     1.77034178     0.16999168
H     -0.27569360     1.54606009    -1.10021629
H     -0.77551428     1.91093156     0.57746232
H     -1.98427283    -0.06346065    -0.30557568
H     -2.85894803    -3.01761579     1.01411885
H     -3.28595136    -1.88871793    -0.29611194
H     -2.36757928    -3.37658330    -0.63716530
      13
Molecule        121 -1238.44390290   CCCC#C
C     -0.02645508     1.55479743    -0.00198634
C      0.00071004     0.02539199     0.00080343
C      0.73660637    -0.54427331     1.23133930
C      0.77362889    -2.00129961     1.25348874
C      0.78969969    -3.20334966     1.24544746
H      0.98737363     1.97049419    -0.01213719
H     -0.55219364     1.93870486    -0.88126398
H     -0.53475569     1.94509661     0.88686745
H     -1.02036537    -0.37140993    -0.01468827
H      0.48998355    -0.34620060    -0.90629098
H      1.76216256    -0.15200198     1.25500412
H      0.25253664    -0.17708829     2.14622723
H      0.81156116    -4.26453943     1.25040318
      12
Molecule        122 -1156.96179835   CCCC#N
C     -0.00381907     1.54869381     0.01034491
C      0.00474836     0.01937385     0.00220484
C     -1.42415299    -0.56159879     0.01271698
C     -1.44076478    -2.02261947     0.00479354
N     -1.43396131    -3.17820026    -0.00135557
H      1.01583841     1.94371752     0.00268278
H     -0.52336443     1.94877337    -0.86719231
H     -0.50646103     1.93943706     0.90182108
H      0.53210465    -0.35288637    -0.88235869
H      0.54885634    -0.36216334     0.87255954
H     -1.96784266    -0.21268522     0.89881524
H     -1.98465070    -0.20315351    -0.85895144
      11
Molecule        123 -1025.52994007   CNCC#N
C     -0.03522587     1.46708498     0.01482994
N      0.04494773     0.01168302    -0.01759446
C      0.69693512    -0.53159403     1.16629953
C      0.71968141    -1.99679019     1.13478311
N      0.71756747    -3.15163119     1.12393683
H      0.97514894     1.88887642    -0.03114703
H     -0.58245716     1.81585781    -0.86435094
H     -0.52793961     1.87386785     0.91570227
H     -0.88338421    -0.38782550    -0.10357453
H      1.73347571    -0.17128145     1.19376724
H      0.23527052    -0.21963576     2.12231631
      11
Molecule        124 -1040.29084531   COCC#C
C     -0.00992851     1.40100128     0.00153372
O     -0.01611057    -0.00761749     0.03482257
C      0.62696596    -0.56571309    -1.09317692
C      0.59937560    -2.02050467    -1.01706931
C      0.59165304    -3.22060743    -0.98089963
H      1.01465021     1.80627659    -0.00383800
H     -0.53766139     1.79236508    -0.88298937
H     -0.52277140     1.74678311     0.90148738
H      0.13278925    -0.23382876    -2.02315435
H      1.67310723    -0.21756350    -1.15305886
H      0.58103983    -4.28177019    -0.94218204
      10
Molecule        125  -956.81388816   COCC#N
C     -0.01299152     1.38927500     0.01050685
O     -0.00650561    -0.02404698    -0.01107329
C      0.65827925    -0.56505279     1.10064318
C      0.63218909    -2.02865283     1.01677561
N      0.62965117    -3.18241553     0.98107070
H      1.00802336     1.79980901    -0.00844635
H     -0.54619374     1.71662536    -0.88349651
H     -0.52951319     1.77895399     0.90086128
H      1.70996212    -0.23567725     1.14666718
H      0.18283166    -0.26003873     2.04804618
      11
Molecule        126 -1049.12806116   OCCC#C
O     -0.07586969     1.43841466     0.01025677
C      0.03488548     0.02583041     0.00169163
C     -1.39321489    -0.53139522     0.01239206
C     -1.42189465    -1.98720139     0.00503363
C     -1.41732166    -3.18900209    -0.00142440
H      0.81027403     1.81122989     0.00379386
H      0.56146929    -0.33800420    -0.89299801
H      0.57843398    -0.34742513     0.88224261
H     -1.91058735    -0.14333477     0.89789846
H     -1.92733703    -0.13409915    -0.85896657
H     -1.42708043    -4.25054432    -0.00717166
      10
Molecule        127  -967.12575126   OCCC#N
O     -0.07952370     1.43066420     0.01042979
C      0.04308916     0.02237600     0.00164663
C     -1.38913814    -0.52769476     0.01241522
C     -1.42045437    -1.98625802     0.00466443
N     -1.42538425    -3.14158166    -0.00163297
H      0.80263158     1.81343239     0.00492980
H      0.56814471    -0.34129031    -0.89346500
H      0.58521026    -0.35091258     0.88250607
H     -1.91075062    -0.15589442     0.90053385
H     -1.92773655    -0.14614441    -0.86132184
      13
Molecule        128 -1213.08875530   CCCC=O
C      0.01125206     1.56257543    -0.10803209
C     -0.01721506     0.03309775    -0.15967566
C     -1.37790695    -0.54953299     0.26217735
C     -1.35727370    -2.05934474     0.30824205
O     -2.10144343    -2.78365432    -0.30084554
H      0.98676087     1.94917759    -0.41808599
H     -0.74590677     1.99498393    -0.77061410
H     -0.18757019     1.92772716     0.90548017
H      0.21977199    -0.30767376    -1.17476680
H      0.76796050    -0.37260352     0.49138793
H     -1.62067169    -0.19177545     1.27404734
H     -2.17960748    -0.23048177    -0.41069367
H     -0.56398806    -2.48328760     0.97011297
      12
Molecule        129 -1108.62850901   CCNC=O
C     -0.04097773     1.44151117    -0.21571010
C      0.03793543     0.02785268     0.36341283
N     -1.26151612    -0.62336573     0.44406527
C     -1.60985949    -1.69287393    -0.32039046
O     -0.89100260    -2.24839382    -1.12392049
H      0.95452000     1.89516473    -0.24950545
H     -0.44600661     1.42227308    -1.23144376
H     -0.68134692     2.08819358     0.39449276
H      0.65497401    -0.61504629    -0.26767423
H      0.49337075     0.05131277     1.36113851
H     -1.96092654    -0.23575440     1.05755506
H     -2.65150803    -2.01505155    -0.11934467
      11
Molecule        130 -1039.09543977   CCOC=O
C     -0.04697242     1.35693819     0.15622675
C      0.25372274    -0.06627659    -0.28655946
O      1.16598010    -0.69497629     0.62600490
C      0.68824278    -1.64804117     1.44515298
O      1.36217346    -2.20082012     2.26115719
H      0.87783856     1.93145622     0.25433963
H     -0.68679031     1.85220526    -0.58085731
H     -0.56170051     1.36647224     1.12159701
H     -0.66557014    -0.66167444    -0.35989971
H      0.74221044    -0.08213476    -1.26502797
H     -0.38579772    -1.86263917     1.27223332
      11
Molecule        131 -1017.15833624   COCC=O
C      0.09347973     1.41101297     0.05865801
O      0.06697802     0.00201386     0.04643091
C      0.44998295    -0.54839059    -1.18548411
C      0.38076457    -2.06158404    -1.07103534
O      0.65145195    -2.81136950    -1.97038544
H      1.10349729     1.80005512    -0.14331526
H     -0.59488915     1.83673044    -0.68779446
H     -0.21880637     1.73348408     1.05447623
H     -0.20979612    -0.22434325    -2.00920104
H      1.47771888    -0.26075765    -1.46816579
H      0.05337696    -2.41620194    -0.06879462
      11
Molecule        132 -1023.16360186   OCCC=O
O      0.15250068     1.40589203    -0.21768624
C      0.09885827     0.00927773    -0.00041723
C     -1.34580637    -0.51512430     0.10339839
C     -1.39590060    -2.02501026     0.10434570
O     -1.79896883    -2.70183071     1.01479915
H     -0.19451281     1.84274788     0.56674795
H      0.59841361    -0.44476570    -0.86328273
H      0.66537449    -0.28472693     0.89572604
H     -1.83505559    -0.14613078     1.01038396
H     -1.89566113    -0.14746929    -0.77295673
H     -1.00693397    -2.49663563    -0.82878375
      17
Molecule        133 -1521.31952395   CCCCC
C     -0.04069251     1.56663811     0.04871379
C      0.00169193     0.03691167     0.00196838
C      0.71006362    -0.50958844    -1.24221731
C      0.75841230    -2.04024537    -1.29878555
C      1.46778065    -2.57554469    -2.54549988
H      0.96982980     1.99052048     0.04887643
H     -0.56785862     1.97447046    -0.82112077
H     -0.55248221     1.92727012     0.94661763
H      0.50496374    -0.34393357     0.90071169
H     -1.02166620    -0.35990130     0.03854119
H      0.20719356    -0.12892399    -2.14262257
H      1.73447357    -0.11254000    -1.28032159
H      1.26141880    -2.41925970    -0.39912249
H     -0.26544828    -2.43563891    -1.26086481
H      0.96608069    -2.24081255    -3.46042531
H      2.50470690    -2.22418958    -2.59209807
H      1.48684015    -3.66993393    -2.55832213
      15
Molecule        134 -1331.92461601   CCCCO
C     -0.01164712     1.54383441     0.01049466
C     -0.01513943     0.01266513     0.00227875
C     -1.42738766    -0.57991157     0.01258424
C     -1.43637430    -2.10228544     0.00445685
O     -2.78890823    -2.53594410     0.01502160
H      1.00801855     1.94142496     0.00288857
H     -0.53290115     1.94464849    -0.86580063
H     -0.51601189     1.93513102     0.90086211
H      0.52662486    -0.34894743    -0.88192396
H      0.54338842    -0.35839587     0.87201843
H     -1.97480182    -0.23402256     0.89834248
H     -1.99159954    -0.22454553    -0.85876501
H     -0.90671609    -2.47216878    -0.88937326
H     -0.88979484    -2.48173748     0.88397321
H     -2.79608548    -3.49737401     0.01000812
      15
Molecule        135 -1327.58476052   CCCOC
C     -0.03313621     1.52005186    -0.01321339
C      0.01926597    -0.00901854     0.02901686
C      0.75064147    -0.53312825     1.25706533
O      0.75400381    -1.94362267     1.21854426
C      1.41086236    -2.52028827     2.31915302
H      0.97268701     1.95413476    -0.03413795
H     -0.56361871     1.87078403    -0.90310469
H     -0.55038945     1.92669717     0.86294580
H     -0.99470199    -0.42512460     0.02483774
H      0.51961870    -0.39780574    -0.86529142
H      1.78581197    -0.14742604     1.28092166
H      0.25759700    -0.17560754     2.17901396
H      2.46947974    -2.21755159     2.37113430
H      0.93255531    -2.24581745     3.27356776
H      1.36124107    -3.60565778     2.20063475
      15
Molecule        136 -1331.01033472   CCOCC
C     -0.00127375     1.50942774    -0.02114853
C      0.01472449    -0.00996872    -0.01832307
O      0.67555178    -0.45707601    -1.18252294
C      0.74568062    -1.86334712    -1.27969261
C      1.47375877    -2.22662213    -2.56295539
H      1.01891652     1.90346907    -0.03572296
H     -0.52533547     1.88571480    -0.90434109
H     -0.50784064     1.88812541     0.87171323
H      0.52880098    -0.38931263     0.88202612
H     -1.01486509    -0.40718646     0.01267352
H      1.27357617    -2.28068655    -0.40450591
H     -0.26936996    -2.29746297    -1.27515764
H      0.94233275    -1.82717737    -3.43145842
H      2.48537444    -1.81081902    -2.56066463
H      1.54448801    -3.31345728    -2.66788890
      13
Molecule        137 -1140.22800334   COCCO
C      0.03478065     1.29137686     0.12474595
O     -0.01245136    -0.11056955     0.00352151
C     -1.32819195    -0.63202215    -0.01276074
C     -1.19673007    -2.14682665     0.00647868
O     -0.50314469    -2.58734327     1.15641866
H      1.08734141     1.58468281     0.13917868
H     -0.46080008     1.78906680    -0.72314389
H     -0.44532077     1.63650494     1.05363860
H     -1.88399814    -0.29110837     0.87591611
H     -1.87497924    -0.29566834    -0.90961968
H     -2.19094111    -2.60511789     0.02835311
H     -0.69377419    -2.47321009    -0.91806168
H      0.28959677    -2.03984426     1.20527670
      13
Molecule        138 -1141.95177185   OCCCO
O     -0.08888010     1.42632630     0.01038119
C      0.01430791     0.01061540     0.00190509
C     -1.39785242    -0.55802483     0.01241219
C     -1.42193579    -2.08019920     0.00446213
O     -2.78038953    -2.49184210     0.01499609
H      0.80034555     1.79201672     0.00423081
H      0.55476371    -0.34330426    -0.89197420
H      0.57174113    -0.35268832     0.88147624
H     -1.92627449    -0.19394097     0.89995720
H     -1.94315831    -0.18451256    -0.86088985
H     -0.89856727    -2.45915983    -0.88932135
H     -0.88191942    -2.46869181     0.88413222
H     -2.80266682    -3.45307819     0.01066755
      11
Molecule        139 -1096.68637631   C#CC1CC1
C      0.00263672    -1.19100885    -0.01452020
C      0.00695100     0.01203142     0.00564850
C      0.00985841     1.44524832     0.02825084
C      0.49273293     2.18908846     1.26382698
C      1.32615275     2.20707602     0.01754929
H     -0.00187580    -2.25221636    -0.03374599
H     -0.80909846     1.91017937    -0.51269592
H     -0.04672158     3.08731686     1.54198573
H      0.83402118     1.58717755     2.09735418
H      2.23477993     1.61740331     0.00268109
H      1.36509830     3.11778983    -0.56920611
      10
Molecule        140  -970.70067271   C#CC1CN1
C      0.01639867    -1.18250622    -0.01334625
C     -0.00131356     0.01990541     0.02307427
C     -0.01033873     1.45507447     0.04368572
C      0.50905649     2.18265776     1.24133581
N      1.26903191     2.20505933    -0.01113567
H      0.02752198    -2.24393252    -0.04216832
H     -0.80380951     1.92193355    -0.53395404
H      0.05442123     3.12890729     1.52001259
H      0.87160587     1.58136287     2.06953470
H      2.03847491     1.54157075     0.04269713
       9
Molecule        141  -905.01611904   C#CC1CO1
C      0.01724943    -1.18639736    -0.03287921
C      0.01926858     0.01404845     0.02269891
C     -0.01069774     1.45108019     0.07034908
C      0.52197316     2.19921956     1.22654789
O      1.24666068     2.14209745     0.00556835
H      0.02287315    -2.24757995    -0.07874381
H     -0.80098947     1.91936400    -0.51511925
H      0.08663998     3.16624352     1.47516089
H      0.95415323     1.64467707     2.05702400
      10
Molecule        142 -1014.71544188   N#CC1CC1
N      0.00458564    -1.14024891    -0.01290896
C      0.00346327     0.01671680     0.00353288
C      0.00469137     1.45263857     0.02495537
C      0.49667343     2.18234778     1.26492584
C      1.32865730     2.20040326     0.02040660
H     -0.81823339     1.90329207    -0.51868154
H     -0.04495296     3.07807931     1.54504213
H      0.83053721     1.57253317     2.09543206
H      2.23181460     1.60297554    -0.00062676
H      1.36837893     3.10875784    -0.56906155
       9
Molecule        143  -887.13962928   N#CC1CN1
N      0.04031732    -1.13401397    -0.00846991
C      0.01155577     0.02223935     0.01748637
C     -0.00671090     1.46262893     0.03404686
C      0.51093971     2.17317556     1.24355821
N      1.26808905     2.20883485    -0.00657549
H     -0.80724424     1.91000636    -0.54677975
H      0.04583138     3.11177576     1.52828270
H      0.87078912     1.56245355     2.06588286
H      2.04957847     1.55862356     0.03178003
       8
Molecule        144  -820.27661283   N#CC1CO1
N      0.01009072    -1.13753953    -0.03333921
C      0.01304612     0.01707673     0.01220346
C     -0.01573956     1.46364866     0.06110179
C      0.52359503     2.18505015     1.23034757
O      1.24319325     2.13086439     0.00501866
H     -0.81113787     1.91964326    -0.52476238
H      0.09439393     3.15187476     1.48588904
H      0.95006943     1.61478561     2.05230490
      11
Molecule        145 -1074.18451426   O=CC1CC1
O     -0.07559013     0.02319461    -0.23047857
C      0.04268013     1.17203800     0.11479333
C      1.29916569     1.94993537     0.07715612
C      1.20413323     3.44140491    -0.21891481
C      1.52320602     2.99287838     1.16493784
H     -0.83102396     1.75150155     0.50376497
H      2.15995119     1.40776873    -0.29702915
H      1.99148695     3.86399029    -0.83166738
H      0.21679183     3.84803524    -0.41196445
H      0.75584606     3.09029163     1.92594187
H      2.53678380     3.09744049     1.53330806
      10
Molecule        146  -948.83322273   O=CC1CN1
O     -0.10675227     0.26893375     0.60579611
C      0.10926724     1.16761529    -0.17492163
C      1.27907368     2.07823433    -0.05884675
C      1.49644894     2.70139591     1.29275372
N      2.38361269     1.65520956     0.81542406
H     -0.56964524     1.36253565    -1.03159008
H      1.55810015     2.63261290    -0.95002819
H      1.92544369     3.69806506     1.33856460
H      0.76909447     2.46193303     2.06354649
H      2.10106354     0.76826904     1.23501240
       9
Molecule        147  -881.78948355   O=CC1CO1
O     -0.29761245     0.29106866    -0.65414514
C      0.22359520     0.85926140     0.26969316
C      1.44006550     1.71604163     0.14505428
C      1.50357526     2.96965151     0.92809627
O      2.22490554     1.82271579     1.33734558
H     -0.16335058     0.79548017     1.31170307
H      1.99025483     1.63912874    -0.79049371
H      2.09531311     3.79295673     0.53221672
H      0.66575257     3.25173271     1.56464146
      10
Molecule        148  -953.92044199   O=CN1CC1
O      0.11870921     0.05834668    -0.23990978
C      0.09230793     1.22695518     0.05558767
N      1.17033793     1.94560890     0.54751969
C      2.51385438     1.81875599     0.03706992
C      1.75336407     3.10791846    -0.09762656
H     -0.82744066     1.84262064     0.02761830
H      3.29999579     1.73637043     0.78161935
H      2.64688028     1.20641930    -0.85052649
H      1.38920006     3.37525884    -1.08678396
H      1.98601420     3.94753529     0.55118153
      15
Molecule        149 -1378.80961350   CCC1CC1
C      0.15231093     1.47920477     0.10849392
C     -0.16481079    -0.00175254    -0.12774315
C      0.58260508    -0.58658672    -1.30809466
C      1.98825959    -1.10788717    -1.13885008
C      0.84977922    -2.06676558    -1.39510344
H      1.22071432     1.62693121     0.29756747
H     -0.11437634     2.08355239    -0.76572238
H     -0.40083039     1.87418982     0.96652788
H      0.08194989    -0.57924247     0.77298553
H     -1.24519634    -0.12590508    -0.28067649
H      0.37860995    -0.08878505    -2.25387205
H      2.70844790    -0.93812058    -1.93170818
H      2.41640538    -1.08871147    -0.14141143
H      0.51801504    -2.68953106    -0.57031038
H      0.79088220    -2.54995011    -2.36428804
      13
Molecule        150 -1191.26272095   CCC1CO1
C      0.15552565     1.47176254    -0.07039247
C     -0.19217474    -0.00972293     0.11596869
C      0.48563650    -0.60691987     1.32497744
C      0.98992405    -1.98462257     1.35255979
O      1.88547602    -0.88151792     1.20135895
H      1.23617566     1.59969315    -0.18284946
H     -0.33194535     1.88382515    -0.95871805
H     -0.16477337     2.06589084     0.79255513
H     -1.27774325    -0.13207225     0.22488005
H      0.10677851    -0.57972145    -0.77110698
H      0.21591066    -0.15219278     2.28132402
H      1.06193559    -2.52135850     2.29781911
H      0.87316184    -2.61508054     0.47143418
      14
Molecule        151 -1250.17456492   CCN1CC1
C      0.18181563     1.47362091     0.07376594
C     -0.19183586     0.00404333    -0.09700848
N      0.49961403    -0.57851318    -1.24354611
C      1.81655914    -1.14780154    -0.97780584
C      0.64494690    -2.02832094    -1.24328290
H      1.25253029     1.58485070     0.27405592
H     -0.05127818     2.03611429    -0.83467652
H     -0.36682149     1.91796126     0.90989795
H      0.02527530    -0.55038889     0.83549231
H     -1.26934364    -0.09066079    -0.27837143
H      2.57107792    -0.98250777    -1.74158054
H      2.18875777    -1.11605894     0.04571306
H      0.24082019    -2.58311514    -0.39739812
H      0.52571095    -2.51765725    -2.20591812
      13
Molecule        152 -1184.51134657   COC1CC1
C     -0.25331429     1.21347471     0.11578345
O      0.51037519     0.05422044    -0.14548647
C      0.95221746    -0.57471574     1.01491774
C      0.03274183    -1.53446018     1.72889467
C      1.21118176    -2.04137086     0.91783789
H      0.33047312     1.96932528     0.66354274
H     -0.54953808     1.62936806    -0.85022242
H     -1.15502240     0.98387157     0.70190352
H      1.62442194     0.03161461     1.62498377
H      0.07433750    -1.59620277     2.81083951
H     -0.95309546    -1.67657872     1.30025948
H      0.98883642    -2.50547542    -0.03610172
H      2.06943245    -2.45217093     1.43722430
      13
Molecule        153 -1189.22645272   OCC1CC1
O     -0.04464372     1.30841840    -0.44754741
C     -0.00602644    -0.00019957     0.10712655
C     -1.39682914    -0.57230959     0.08121560
C     -1.92219120    -1.21108688    -1.17732275
C     -1.58817010    -2.06675398     0.01903131
H      0.82361530     1.70598449    -0.33295874
H      0.66849802    -0.65758176    -0.46756280
H      0.36901386     0.02289135     1.14335383
H     -2.11327380    -0.01252937     0.67547629
H     -2.96571951    -1.06339105    -1.43128676
H     -1.25812135    -1.25295369    -2.03422130
H     -0.70236175    -2.69156728    -0.03431699
H     -2.40123731    -2.50285309     0.58839791
      12
Molecule        154 -1063.95924746   OCC1CN1
O     -0.02545703     1.27898740     0.46232932
C      0.00035798    -0.00856288    -0.13617367
C     -1.39461574    -0.57118828    -0.11185872
C     -1.58898951    -2.03512750     0.03242160
N     -1.94970133    -1.12511088     1.13051408
H      0.84016445     1.68169309     0.34624556
H      0.35587767     0.04278629    -1.17808566
H      0.67651785    -0.69087480     0.40800946
H     -2.11631391     0.00013801    -0.69171383
H     -2.42763420    -2.52360821    -0.45505150
H     -0.70356360    -2.65854820     0.13519860
H     -1.23030739    -1.13874258     1.85015800
      11
Molecule        155 -1002.38613583   OCC1CO1
O      0.10161204     1.31834853     0.24982641
C      0.06557779    -0.01644571    -0.22279582
C     -1.34178383    -0.55563213    -0.24343827
C     -1.65198313    -1.93616643     0.14303486
O     -1.88204271    -0.85903195     1.05236465
H     -0.29978423     1.31233587     1.12630464
H      0.47820964     0.00414719    -1.23747790
H      0.69686462    -0.68151742     0.38686947
H     -2.03650023    -0.02659043    -0.89674912
H     -2.54668326    -2.41675626    -0.24946161
H     -0.84422856    -2.61405061     0.41641802
      13
Molecule        156 -1264.50437115   C1CC=CC1
C      0.04741877     1.48873578    -0.22616450
C      1.46416970     1.94266852     0.21663715
C      2.19057605     0.63549203     0.43367234
C      1.36133447    -0.40639989     0.43611869
C     -0.07600407     0.00753343     0.22118085
H     -0.74536982     2.12067388     0.18175859
H     -0.02615492     1.54473241    -1.31672382
H      1.94935208     2.58325095    -0.52881378
H      1.43614144     2.52739514     1.14746533
H      3.26067178     0.58405364     0.60354959
H      1.65197909    -1.43717147     0.60829543
H     -0.64997658    -0.09368594     1.15361965
H     -0.59307877    -0.61115963    -0.52131333
      10
Molecule        157  -968.43975609   C1CN=CO1
C     -0.01247007     1.42333551    -0.06590225
C      1.49700067     1.75926279     0.06250529
N      2.13732343     0.48030773     0.42595436
C      1.19930599    -0.36738233     0.48502327
O     -0.07838059     0.00627698     0.23326968
H     -0.64382100     1.95177579     0.65339352
H     -0.41370937     1.57697414    -1.07120802
H      1.92566085     2.13478167    -0.87208949
H      1.69758851     2.50630245     0.83705427
H      1.31488797    -1.41773573     0.72873261
      11
Molecule        158 -1072.92824030   C1OCC=C1
C     -0.03011411     1.51092769     0.09420600
O      1.28251868     1.93409314    -0.26672541
C      2.09135908     0.80600244    -0.59158429
C      1.19565780    -0.38753848    -0.41195750
C     -0.00858072     0.01260911    -0.02267181
H     -0.26497446     1.85043483     1.11586829
H     -0.77064517     1.97519376    -0.57683289
H      2.46676400     0.89946669    -1.62335901
H      2.97252883     0.77467349     0.06930704
H      1.52297617    -1.40503383    -0.58476115
H     -0.86863453    -0.61034370     0.18835598
      15
Molecule        159 -1396.51479317   C1CCCC1
C     -0.02004148     1.54484082     0.01353843
C      1.46238127     1.98740823    -0.00629250
C      2.22194813     0.79311445     0.59265936
C      1.49527394    -0.41685841    -0.01577743
C      0.00097924    -0.01419560    -0.00030204
H     -0.51157117     1.90796374     0.92180807
H     -0.57939067     1.95989868    -0.82952932
H      1.79421445     2.14686556    -1.03963043
H      1.63230327     2.92398245     0.53272800
H      3.29397861     0.80843344     0.37429938
H      2.11088116     0.78758273     1.68489695
H      1.83550573    -0.56228216    -1.04841548
H      1.68768263    -1.35160198     0.51879127
H     -0.48936601    -0.40734059     0.89597536
H     -0.53885998    -0.42820005    -0.85647255
      13
Molecule        160 -1206.52563376   C1CCOC1
C     -0.02024369     1.54053054    -0.11840502
C      1.45445960     1.96543645     0.12259076
C      2.17039159     0.62453553     0.39489451
O      1.36081530    -0.37475370    -0.20368549
C      0.01985159     0.00745332     0.05646095
H     -0.71508451     2.01093915     0.58163524
H     -0.33990220     1.80686797    -1.12882421
H      1.86725670     2.45357766    -0.76356560
H      1.56185798     2.65887416     0.96030962
H      3.16873796     0.55669812    -0.04464226
H      2.25823985     0.44776883     1.48008984
H     -0.26622682    -0.27122628     1.08470781
H     -0.62596996    -0.53614793    -0.63772060
      11
Molecule        161 -1018.40268752   C1COCO1
C      0.00777931     1.39500298    -0.04597892
C      1.46936654     1.87496902     0.11825608
O      2.22082360     0.67032193     0.25427753
C      1.33347563    -0.39738605     0.00330333
O      0.05300472     0.03955232     0.37580654
H     -0.70611560     1.92981179     0.58370232
H     -0.31722070     1.46720201    -1.09463599
H      1.81064628     2.45102813    -0.75076056
H      1.61584245     2.47945516     1.01962284
H      1.35613047    -0.67339214    -1.06824935
H      1.61301116    -1.25643237     0.61991550
      13
Molecule        162 -1235.59124486   C1C2CCC12
C      0.02150805     1.45939036     0.10043617
C      1.33503024     0.74821394    -0.06780214
C      1.75359985     0.09378929     1.25471471
C      0.40806740    -0.70754852     1.26350293
C      0.01918463    -0.03526261    -0.05913272
H     -0.24152350     1.91171302     1.05521530
H     -0.31830153     2.02060724    -0.76430931
H      1.99567956     0.96589543    -0.89852591
H      2.62023768    -0.56361633     1.15502566
H      1.93155674     0.77726913     2.09202606
H      0.57230667    -1.78326062     1.16834584
H     -0.26950068    -0.53364539     2.10644683
H     -0.49506663    -0.51711615    -0.88211976
      11
Molecule        163 -1042.09116998   C1C2COC12
C      0.00653681     1.47564395     0.09518615
C      1.34839575     0.78894326    -0.07013958
C      1.68632477     0.04252615     1.21566915
O      0.39164825    -0.61980651     1.22110414
C      0.06879542    -0.01261302    -0.03265975
H     -0.27718754     1.91756403     1.04677349
H     -0.33683823     2.00970820    -0.78542153
H      2.03043720     1.00071729    -0.88194779
H      2.49065452    -0.69274460     1.09838032
H      1.85699592     0.63516194     2.12284391
H     -0.45289358    -0.61193833    -0.76999729
      11
Molecule        164 -1047.71741987   C1CC2OC12
C     -0.03926024     1.51040886     0.05349706
C      1.53237531     1.53072209     0.03598170
C      1.50079029     0.00160841    -0.10592870
O      0.78389259    -0.51234420     1.02159912
C      0.02860132    -0.01745375    -0.08928884
H     -0.53179242     1.86764473     0.96069749
H     -0.47099476     2.00816176    -0.81798654
H      1.93157189     2.03929515    -0.84471352
H      2.03562902     1.90072108     0.93212073
H      2.21696972    -0.66032445    -0.57917357
H     -0.68070112    -0.69785346    -0.54642895
       9
Molecule        165  -911.02891477   N1C=CC=N1
N      0.02000905     1.35217553     0.00968555
C      1.28570438     1.83705605    -0.00025745
C      2.11837216     0.73821724    -0.01456598
C      1.24128229    -0.36831613    -0.01194766
N     -0.03491934     0.00735553     0.00282687
H     -0.84005024     1.87321964     0.02106328
H      1.48768101     2.89640052     0.00356815
H      3.19602196     0.73583557    -0.02528860
H      1.48750688    -1.41996326    -0.02018789
       8
Molecule        166  -783.48071259   N1C=CN=N1
N      0.01827400     1.30629685     0.00929094
C      1.29027710     1.76785111    -0.00036639
C      2.04783136     0.62289966    -0.01453345
N      1.21261599    -0.45465475    -0.01214999
N     -0.02069135    -0.03995386     0.00278309
H     -0.84581342     1.82413625     0.02056334
H      1.53253284     2.81682095     0.00314025
H      3.11942379     0.51010893    -0.02592241
       8
Molecule        167  -799.49287171   N1C=NC=N1
N      0.00686371     1.35438864     0.00980307
C      1.28773088     1.77512242    -0.00063034
N      2.10222283     0.73789960    -0.01438373
C      1.23867596    -0.31719021    -0.01155358
N     -0.04528114     0.00146338     0.00294128
H     -0.84598909     1.88908841     0.02119173
H      1.56942631     2.81725458     0.00225483
H      1.56610644    -1.34578230    -0.02041905
       8
Molecule        168  -793.62879572   N1C=NN=C1
N     -0.02995449     1.36073825     0.01023082
C      1.28241968     1.73872704    -0.00060935
N      2.05996834     0.68809354    -0.01433073
N      1.24291139    -0.42815579    -0.01233997
C      0.00641623    -0.00452156     0.00232268
H     -0.84193279     1.95509952     0.02158256
H      1.60452086     2.76817260     0.00194389
H     -0.87750346    -0.62272109     0.00768224
       8
Molecule        169  -787.18176344   N1N=CC=N1
N      0.01513317     1.26105680     0.00927893
N      1.22023483     1.81324228     0.00033138
C      2.03196628     0.75443579    -0.01350017
C      1.25040542    -0.41179396    -0.01227904
N     -0.03747855    -0.06349662     0.00239228
H     -0.82150344     1.82174866     0.02069989
H      3.10292147     0.87670680    -0.02340001
H      1.54443329    -1.44884078    -0.02094650
       8
Molecule        170  -827.60153086   O1C=CC=N1
O     -0.01536265     1.28205296     0.00915619
C      1.25469689     1.70875368    -0.00069209
C      2.11084961     0.65546407    -0.01469056
C      1.23518394    -0.46428101    -0.01231641
N     -0.02593467    -0.10938396     0.00162962
H      1.39054017     2.77903679     0.00384190
H      3.18734538     0.66969651    -0.02497044
H      1.48165413    -1.51657414    -0.02040735
       7
Molecule        171  -703.28751249   O1C=CN=N1
O     -0.01407110     1.31731351     0.00931443
C      1.25702549     1.70028598    -0.00082079
C      2.05020717     0.59966426    -0.01435907
N      1.20496915    -0.48731937    -0.01215341
N      0.00498781    -0.12177531     0.00141811
H      1.45532400     2.75964293     0.00298619
H      3.12108430     0.49643889    -0.02519244
       7
Molecule        172  -716.81222407   O1C=NC=N1
O     -0.02242012     1.28927031     0.00924265
C      1.26115785     1.64857049    -0.00117622
N      2.09532699     0.65691977    -0.01443547
C      1.23267778    -0.41520619    -0.01187453
N     -0.03562822    -0.11103003     0.00175362
H      1.47672965     2.70679206     0.00243154
H      1.56135152    -1.44396341    -0.02055866
       7
Molecule        173  -722.42592378   O1C=NN=C1
O     -0.05179574     1.36542457     0.00986073
C      1.25875828     1.71123841    -0.00084374
N      2.05571143     0.69885596    -0.01393857
N      1.23078996    -0.43484352    -0.01193464
C      0.02234523     0.01202309     0.00205342
H      1.50430633     2.76032711     0.00231869
H     -0.90030925    -0.54436199     0.00799679
       6
Molecule        174  -578.78900633   O1C=NN=N1
O     -0.02492353     1.32396406     0.00953308
C      1.25403248     1.64708146    -0.00112079
N      2.05601292     0.62805132    -0.01416894
N      1.19465550    -0.45341183    -0.01183373
N     -0.00443226    -0.11034324     0.00141800
H      1.52560210     2.69085416     0.00196734
       7
Molecule        175  -692.44226633   O1N=CC=N1
O      0.04558883     1.36887904     0.00897914
N      1.33048580     1.83031944    -0.00087387
C      2.08348121     0.76477892    -0.01383522
C      1.24812323    -0.38381398    -0.01197261
N      0.00244431     0.00430142     0.00208488
H      3.15919757     0.84201285    -0.02375108
H      1.50604855    -1.43101888    -0.02006538
       6
Molecule        176  -568.49345847   O1N=CN=N1
O     -0.05933259     1.26842012     0.00951785
N      1.19462937     1.77177651     0.00012292
C      1.95902174     0.72105174    -0.01280696
N      1.22704220    -0.44794065    -0.01215597
N      0.01193022    -0.12463383     0.00129737
H      3.03555467     0.75523133    -0.02298648
       5
Molecule        177  -432.39041970   O1N=NN=N1
O     -0.07917475     1.25317484     0.00951152
N      1.21134778     1.71305973    -0.00023814
N      1.97370325     0.72386087    -0.01295114
N      1.19418251    -0.44184731    -0.01176913
N     -0.01120644    -0.11516437     0.00157419
      11
Molecule        178 -1066.30048529   CC(=NO)C#C
C     -0.03517282     1.49427684     0.01630543
C      0.00613323    -0.01410348     0.04413248
N      0.07726024    -0.71494032     1.12275483
O      0.11035314     0.10741320     2.24681619
C     -0.03450775    -0.73662546    -1.18262842
C     -0.07219620    -1.28331278    -2.25460471
H      0.85787928     1.90279591     0.49945723
H     -0.09548258     1.86337311    -1.00710771
H     -0.89658791     1.85631606     0.58616686
H      0.16238488    -0.53152060     2.96611813
H     -0.10427214    -1.78533923    -3.18987874
      13
Molecule        179 -1162.62946388   CC(CO)=NO
C      0.00746527     1.47503498     0.02480432
C     -0.00933674    -0.02527130     0.01805198
C     -0.11587560    -0.77223771     1.32542431
O     -0.12159317    -2.16686572     1.18762359
N      0.06046246    -0.75373977    -1.02580639
O      0.15728625    -0.00336313    -2.20289930
H      0.92724776     1.84795793    -0.43675547
H     -0.82408885     1.86810238    -0.56859585
H     -0.06454331     1.86751826     1.04174433
H      0.72237838    -0.45308638     1.96879009
H     -1.03309215    -0.43289363     1.83728457
H     -0.05249835    -2.34054443     0.23834660
H      0.20028099    -0.68487514    -2.88211584
      15
Molecule        180 -1350.04206940   CCC(C)=NO
C     -0.02713464     1.52212031     0.05213059
C      0.03236936    -0.01247496    -0.03041202
C      0.72826930    -0.50928692    -1.27110776
C      0.11972400    -0.26183186    -2.62643497
N      1.83264397    -1.12828016    -1.09134245
O      2.40562882    -1.53112682    -2.31247910
H      0.98033230     1.94814825     0.08274920
H     -0.54839405     1.95407649    -0.80822386
H     -0.55803176     1.83839217     0.95498804
H      0.55623459    -0.41490437     0.84077602
H     -0.99012536    -0.41392582    -0.01365764
H      0.73403834     0.43562635    -3.20640850
H      0.08487047    -1.19288048    -3.19957378
H     -0.88854740     0.14908164    -2.54285791
H      3.19706369    -1.99349405    -2.01821526
      13
Molecule        181 -1207.45874034   ON=C1CCC1
O     -0.15009506     1.34386998     0.18280519
N      0.02502549    -0.05403921     0.13519005
C     -1.07979108    -0.63915333    -0.06096152
C     -2.52173729    -0.21181747    -0.25410648
C     -2.89393982    -1.72352746    -0.38965117
C     -1.39239410    -2.11778066    -0.18580208
H      0.74914467     1.65411045     0.33368477
H     -2.95412290     0.31153386     0.60390656
H     -2.69288754     0.40378845    -1.14223810
H     -3.56473104    -2.09392099     0.38724184
H     -3.30293042    -2.00149867    -1.36236571
H     -0.91969608    -2.61455206    -1.03802837
H     -1.18145854    -2.70690277     0.71139208
      12
Molecule        182 -1079.08724574   ON=C1CNC1
O     -0.13450684     1.34596519     0.06911658
N      0.03582861    -0.05074227     0.03834495
C     -1.07966906    -0.63814821    -0.03445133
C     -2.54138118    -0.25827197    -0.13109919
N     -2.84481897    -1.69251925    -0.41932159
C     -1.44120044    -2.10504915    -0.10898313
H      0.77505155     1.66064963     0.10679303
H     -2.94821216     0.13643824     0.81011961
H     -2.81142545     0.42953676    -0.93974332
H     -3.52967010    -2.09409577     0.21004791
H     -0.96482967    -2.69078456    -0.90261250
H     -1.30888934    -2.63517412     0.84417352
      11
Molecule        183 -1013.82500594   ON=C1COC1
O     -0.12939452     1.34848788     0.08804205
N      0.03973461    -0.04619873     0.06426981
C     -1.07301683    -0.63275215    -0.03095078
C     -2.53775422    -0.28487953    -0.12735873
O     -2.85603573    -1.69607216    -0.18653995
C     -1.46349218    -2.08778277    -0.09651395
H      0.77782661     1.66490135     0.16150605
H     -2.96826405     0.21241434     0.75118575
H     -2.84001251     0.25825396    -1.03186361
H     -1.12510823    -2.63784351    -0.98371776
H     -1.25338444    -2.68383562     0.80057725
       5
Molecule        184  -483.25759227   FC(F)(F)F
F      0.00109218     0.07354511     0.00249963
C     -0.01688876     1.39476843     0.00969265
F      1.22277137     1.85221342     0.00031389
F     -0.65597015     1.83250275    -1.06091258
F     -0.63540262     1.82085759     1.09690631
      10
Molecule        187 -1035.10887211   O=C1NC=CN1
O      0.00274980    -0.05050332     0.00301558
C     -0.01374389     1.16427796     0.00988280
N     -1.11166858     2.01802643     0.02866430
C     -0.71752252     3.35374529     0.03095802
C      0.63032376     3.37214597     0.01329044
N      1.06058607     2.04768091     0.00030873
H     -2.05233486     1.66718998     0.03912103
H     -1.42664053     4.16275381     0.04458936
H      1.31721069     4.20021206     0.00862083
H      2.01043465     1.72265137    -0.01355215
       9
Molecule        188  -964.97402129   O=C1NC=CO1
O      0.01148078    -0.02265841     0.00286483
C     -0.03562913     1.17582958     0.01010343
N     -1.12351059     2.02231405     0.02906201
C     -0.70301967     3.35155594     0.03034898
C      0.63408596     3.31714976     0.01204912
O      1.07050549     2.01052207    -0.00079533
H     -2.06743693     1.68001055     0.03991789
H     -1.38851327     4.18077627     0.04390180
H      1.38823892     4.08358493     0.00577903
       8
Molecule        189  -894.00709291   O=C1OC=CO1
O      0.00203230     0.00309763     0.00319742
C     -0.01408764     1.18957879     0.00953024
O     -1.13213011     1.98230796     0.02876766
C     -0.70689282     3.29549738     0.02990749
C      0.62125041     3.31363735     0.01217811
O      1.08200308     2.01254743    -0.00083483
H     -1.46209937     4.06074486     0.04406355
H      1.35539152     4.09922297     0.00645122
      13
Molecule        190 -1318.91383468   CC1=CC=CN1
C     -0.01845011     1.50197780     0.05923605
C     -0.00264102     0.01245846    -0.04578772
C     -0.05928074    -0.82133156    -1.14113931
C     -0.00846094    -2.16608898    -0.67451617
C      0.07788739    -2.11877271     0.69543126
N      0.08122803    -0.79504066     1.06537688
H      0.89459217     1.89675177     0.52317658
H     -0.09684019     1.94252411    -0.93728330
H     -0.86795247     1.86886028     0.64948990
H     -0.12990235    -0.49515736    -2.16808829
H     -0.03297111    -3.06150671    -1.27632372
H      0.13679570    -2.90198757     1.43398877
H      0.13662065    -0.46153232     2.01188428
      12
Molecule        191 -1248.44954139   CC1=CC=CO1
C      0.05763201     1.47942554     0.03130541
C     -0.07734552    -0.00076549     0.00778745
C     -1.12104355    -0.84522094    -0.21546619
C     -0.60409372    -2.17836697    -0.09811475
C      0.71479480    -2.04232648     0.18761915
O      1.05306316    -0.72507487     0.25591001
H      0.77747436     1.83056865    -0.71687486
H     -0.90853833     1.94241101    -0.18098043
H      0.40169498     1.83746164     1.00838815
H     -2.13630920    -0.55478356    -0.43691370
H     -1.14506273    -3.10463033    -0.21190082
H      1.51651542    -2.73998519     0.36438119
      11
Molecule        192 -1136.57652574   CC1=CN=CO1
C      0.06151957     1.48873487     0.06141622
C     -0.06700112     0.01202136    -0.00220066
C     -1.07235502    -0.85563392    -0.27555616
N     -0.60416708    -2.16305407    -0.18449371
C      0.63879653    -2.02438025     0.13369285
O      1.05038010    -0.74065855     0.26524474
H      0.80417782     1.85885579    -0.65400409
H     -0.89962134     1.95159504    -0.17310794
H      0.36904323     1.82303907     1.05842755
H     -2.09714531    -0.63679672    -0.53080702
H      1.37897407    -2.79000833     0.30528068
      11
Molecule        193 -1137.72612309   CC1=NC=CO1
C     -0.01794271     1.46288552     0.06364156
C     -0.01103459    -0.01801286    -0.05676002
N     -0.17363322    -0.74420077    -1.11816278
C     -0.07505219    -2.05541013    -0.66513017
C      0.14545089    -2.04721756     0.66790850
O      0.18963932    -0.74241922     1.07675592
H      0.93562818     1.83108787     0.45591727
H     -0.18905915     1.89619319    -0.92186438
H     -0.80651870     1.79953806     0.74451548
H     -0.17039388    -2.89656211    -1.33298232
H      0.28479530    -2.79589503     1.42822448
      12
Molecule        194 -1196.66683250   NC1=CC=CN1
N      0.13698710     1.40948990     0.13341532
C     -0.02113829     0.00794301     0.03977935
C     -1.12079678    -0.82118589    -0.01282781
C     -0.64116196    -2.16342722    -0.03816406
C      0.73127780    -2.11393613    -0.01027549
N      1.09680256    -0.78894770     0.04257497
H      0.27754284     1.84047757    -0.77659622
H     -0.68879087     1.83185141     0.54051441
H     -2.15047943    -0.49795754    -0.04424987
H     -1.23940040    -3.06060033    -0.08508794
H      1.47334319    -2.89541801    -0.02543617
H      2.03004301    -0.43179063     0.15239068
      11
Molecule        195 -1127.33770383   NC1=CC=CO1
N      0.08580480     1.37210779     0.17829773
C     -0.06693548    -0.00260837     0.05220431
C     -1.14889338    -0.83140091     0.00269944
C     -0.61132989    -2.16490972    -0.02715328
C      0.73599486    -2.04391493     0.00065415
O      1.08486050    -0.71296658     0.05239794
H      0.92734412     1.71092747    -0.27109331
H     -0.72204738     1.88364013    -0.14873471
H     -2.18610885    -0.53828272    -0.01041212
H     -1.16924465    -3.08750843    -0.06949052
H      1.55941507    -2.73644097    -0.01058548
      10
Molecule        196 -1014.96393563   NC1=CN=CO1
N      0.10193903     1.37925949     0.18613579
C     -0.05183259     0.01075347     0.04737799
C     -1.10587335    -0.84584857    -0.02633465
N     -0.61759845    -2.15186902    -0.05073549
C      0.66068125    -2.02321611     0.00033347
O      1.09267836    -0.72515686     0.06647000
H      0.91279629     1.73942077    -0.30149555
H     -0.72906367     1.89233864    -0.07354491
H     -2.15997874    -0.62611210    -0.06264267
H      1.42636757    -2.78133375    -0.00753985
      10
Molecule        197 -1019.84031171   NC1=NC=CO1
N      0.05117660     1.33954189     0.16024629
C     -0.04713463    -0.02464876     0.04719808
N     -1.12404401    -0.74791570     0.01029035
C     -0.63629135    -2.05442999    -0.02084308
C      0.71133749    -2.04119858    -0.00914151
O      1.11323354    -0.71660960     0.03713277
H      0.87949013     1.73988890    -0.25524074
H     -0.80029150     1.81461051    -0.10002116
H     -1.30167560    -2.90258647    -0.05385248
H      1.49576979    -2.77609476    -0.02970854
      11
Molecule        198 -1131.41086779   OC1=CC=CN1
O      0.11066744     1.33953106     0.21171867
C      0.07271927    -0.00205183    -0.00162070
C      0.08092541    -0.78257994    -1.13247431
C      0.02188584    -2.14054748    -0.68373408
C     -0.01893812    -2.13344916     0.68517319
N      0.01276126    -0.81108419     1.09439919
H      0.15410192     1.77757103    -0.64321232
H      0.12340332    -0.43042912    -2.15149283
H      0.01144585    -3.01828008    -1.31131490
H     -0.06724423    -2.93239703     1.40581832
H     -0.00476510    -0.47508710     2.04111114
      10
Molecule        199 -1017.77392303   OC1=CN=CN1
O      0.11446149     1.35011990     0.21520305
C      0.07332918     0.01293445     0.00326871
C      0.07763096    -0.80154969    -1.09819765
N      0.01843193    -2.12382480    -0.69695653
C     -0.02051205    -2.10112270     0.60894953
N      0.01088641    -0.81498404     1.09328940
H      0.15745709     1.79264740    -0.63797278
H      0.11916469    -0.52143602    -2.13949112
H     -0.07096818    -2.95687794     1.26455924
H     -0.00735272    -0.51102805     2.05245767
      10
Molecule        200 -1024.92627596   OC1=NC=CN1
O      0.11155166     1.31437064     0.17065965
C      0.07473842    -0.02175529     0.02567797
N      0.10561484    -0.69228736    -1.09355811
C      0.04378524    -2.02171439    -0.70149967
C     -0.02400301    -2.12754381     0.65563901
N     -0.00285149    -0.81580440     1.12224848
H      0.16552829     1.67795410    -0.72206645
H      0.05229974    -2.81690978    -1.43043336
H     -0.08320766    -2.96708122     1.32676007
H     -0.03800057    -0.50337757     2.07703473
      13
Molecule        201 -1317.61677261   CC1=CNC=C1
C     -0.01852853     1.52082441     0.01561348
C      0.00280067     0.02147446     0.01390585
C     -0.05838962    -0.79716085    -1.09174238
N     -0.01152171    -2.10245654    -0.66555485
C      0.07908398    -2.13681427     0.70175375
C      0.09012965    -0.83803940     1.15139495
H      0.88793122     1.94078091     0.46761010
H     -0.09126563     1.91571375    -1.00218726
H     -0.86941917     1.91564549     0.58344843
H     -0.13098408    -0.55567278    -2.14061953
H     -0.03989716    -2.90772212    -1.26476116
H      0.12756865    -3.07387032     1.23298578
H      0.15382608    -0.52798119     2.18398056
      12
Molecule        202 -1206.65803826   CC1=CNC=N1
C      0.01242431     1.49934214     0.03742028
C      0.02777850     0.00656663    -0.02889810
C     -0.14094684    -0.80366211    -1.12264414
N     -0.03870019    -2.09542737    -0.64858846
C      0.18417860    -2.01121508     0.69200293
N      0.23022724    -0.76488233     1.09902421
H      0.96265459     1.88650505     0.42074984
H     -0.16055714     1.93594612    -0.95008934
H     -0.77405539     1.85572453     0.71137012
H     -0.31885255    -0.59157788    -2.16389409
H     -0.11493626    -2.93762995    -1.19293501
H      0.30345590    -2.88720165     1.31239900
      12
Molecule        203 -1245.88240015   CC1=COC=C1
C     -0.01777568     1.52340602     0.01358548
C      0.00114797     0.02636611     0.01460421
C     -0.06304067    -0.80211042    -1.06214823
O     -0.02077620    -2.10879624    -0.68127144
C      0.07392990    -2.11500070     0.67334407
C      0.09182090    -0.84686648     1.15590281
H      0.89286081     1.93711634     0.46156818
H     -0.09605127     1.91672854    -1.00377417
H     -0.86479959     1.91499338     0.58829082
H     -0.13902745    -0.62547377    -2.12271823
H      0.11814387    -3.08765057     1.13495717
H      0.16044808    -0.55526398     2.19288659
      11
Molecule        204 -1135.60765112   CC1=COC=N1
C     -0.01154500     1.50026321     0.04340359
C      0.00268386     0.01102368    -0.02729363
C     -0.07746809    -0.81008164    -1.10247752
O     -0.02266155    -2.10698190    -0.66424723
C      0.08966832    -1.99353242     0.67647176
N      0.11074416    -0.78062990     1.11868673
H      0.90683655     1.87733159     0.50527238
H     -0.10197430     1.94064600    -0.95280662
H     -0.84891919     1.85349888     0.65410834
H     -0.16965172    -0.66589414    -2.16502369
H      0.14979667    -2.91302753     1.23755386
      12
Molecule        205 -1194.71339552   NC1=CNC=C1
N      0.01529947     1.43315186     0.17124818
C      0.01313700     0.02773152     0.04722564
C     -1.08571412    -0.80501520     0.01281844
N     -0.62109216    -2.10577061    -0.02389983
C      0.74349103    -2.11015348    -0.02224876
C      1.17225393    -0.80231735     0.02423922
H      0.77821388     1.85512034    -0.34381650
H     -0.85143135     1.84656453    -0.14949245
H     -2.14092596    -0.58558742     0.02016412
H     -1.20368832    -2.92207523    -0.05959413
H      1.29994243    -3.03300217    -0.05386447
H      2.19882198    -0.46885639     0.04891499
      11
Molecule        206 -1086.30109460   NC1=CNC=N1
N      0.01028416     1.40419161     0.16849857
C     -0.04212632     0.01132033     0.05530803
C     -1.13733949    -0.82034793     0.02957344
N     -0.60551637    -2.10123809    -0.01977030
C      0.74331281    -1.98064521    -0.01790242
N      1.12030698    -0.71934500     0.02378467
H      0.92059243     1.74555087    -0.11262924
H     -0.71573188     1.87887896    -0.35110064
H     -2.19796546    -0.63955175     0.05034949
H     -1.13056690    -2.95791203    -0.05269193
H      1.40312210    -2.83438550    -0.05035558
      11
Molecule        207 -1123.23881198   NC1=COC=C1
N      0.02186405     1.43028828     0.17181615
C      0.01183920     0.03307645     0.04179213
C     -1.05918072    -0.81015853    -0.00503573
O     -0.63694316    -2.11379742    -0.04255347
C      0.71421627    -2.08806924    -0.02746944
C      1.17509973    -0.81168532     0.02621571
H      0.77289192     1.86228130    -0.35133564
H     -0.85531380     1.85563028    -0.09946250
H     -2.12512542    -0.65870247    -0.00861622
H      1.20302473    -3.04804769    -0.05877200
H      2.20635147    -0.49541699     0.05940817
      10
Molecule        208 -1015.22560708   NC1=COC=N1
N      0.02653953     1.39803232     0.17016943
C     -0.04152005     0.01560416     0.05134550
C     -1.10837190    -0.82783344     0.00496775
O     -0.61398843    -2.11603426    -0.03967386
C      0.71744996    -1.96215878    -0.01769555
N      1.12709645    -0.73487218     0.03454928
H      0.91547543     1.75446403    -0.15392093
H     -0.74311143     1.89121470    -0.25965157
H     -2.17746261    -0.71882636     0.00115184
H      1.31571199    -2.85930634    -0.04697189
      11
Molecule        209 -1129.02507679   OC1=CNC=C1
O      0.10816835     1.38120882    -0.11207890
C      0.06946172     0.01724853    -0.03638924
C     -0.00703246    -0.81106976    -1.13260255
N     -0.02504424    -2.10577815    -0.65488796
C      0.03841257    -2.10624441     0.70801504
C      0.09851381    -0.79525894     1.13135507
H      0.15986331     1.73076798     0.78167775
H     -0.04894323    -0.58683498    -2.18438583
H     -0.07697694    -2.92576612    -1.23132513
H      0.03600230    -3.02685710     1.26855513
H      0.15647031    -0.45698769     2.15532244
      10
Molecule        210 -1022.56997790   OC1=CNC=N1
O      0.10952549     1.35463514    -0.06717359
C      0.06931300     0.00404673    -0.07588522
C     -0.02536001    -0.81257160    -1.17355843
N     -0.02866061    -2.09328104    -0.63962158
C      0.06157874    -1.97953479     0.70679528
N      0.12280393    -0.71632163     1.08291745
H      0.17674061     1.61251478     0.86012828
H     -0.08764156    -0.61832655    -2.22891022
H     -0.08762711    -2.94940820    -1.16360243
H      0.07885576    -2.83503052     1.36430311
       9
Molecule        211  -950.27335696   OC1=COC=N1
O      0.11629761     1.35055442    -0.06812991
C      0.06819537     0.00689462    -0.07937981
C     -0.03869309    -0.82640886    -1.14535322
O     -0.04757438    -2.11040853    -0.64376398
C      0.05472298    -1.95955920     0.68454565
N      0.12722478    -0.72906839     1.08809609
H      0.19293951     1.61662838     0.85627455
H     -0.11198674    -0.70824679    -2.20979181
H      0.06669452    -2.85660784     1.28296521
      13
Molecule        212 -1312.76424189   CN1C=CC=C1
C      0.00000220     1.44626181     0.00983122
N     -0.03958535    -0.00014812     0.00226282
C     -0.01020314    -0.79142949    -1.11977119
C      0.04244805    -2.10712374    -0.72052924
C      0.05141609    -2.11480794     0.70118508
C      0.00296735    -0.80353958     1.11523677
H      1.02792613     1.82813223     0.00285540
H     -0.52117911     1.83373742    -0.86903294
H     -0.50544820     1.82378381     0.90208020
H     -0.03043068    -0.34643817    -2.10230117
H      0.05710952    -2.96563708    -1.37433099
H      0.07418698    -2.98033489     1.34543403
H     -0.00558910    -0.36919458     2.10268853
      12
Molecule        213 -1200.31580006   CN1C=CN=C1
C     -0.01417826     1.45757867     0.00175157
N      0.00211666     0.00939673    -0.01678359
C      0.07527837    -0.80178518    -1.12880674
C      0.06382907    -2.08580224    -0.65038170
N     -0.01510151    -2.09023355     0.72239799
C     -0.05000677    -0.82249652     1.06370779
H      0.90221783     1.86597448    -0.43555940
H     -0.87325868     1.84667372    -0.55343679
H     -0.08670715     1.79767012     1.03652844
H      0.12720815    -0.39156704    -2.12412449
H      0.10725399    -3.00462057    -1.21539848
H     -0.11251420    -0.43592626     2.07089233
      12
Molecule        214 -1321.09945016   C1=CC=CC=C1
C     -0.02636211     1.38350863     0.01038703
C      1.17080193     2.09658101     0.00230458
C      2.38689153     1.41637530    -0.01313804
C      2.40572965     0.02309785    -0.02051161
C      1.20856091    -0.68997268    -0.01240638
C     -0.00752477    -0.00977184     0.00304522
H     -0.97334147     1.91323295     0.02244981
H      1.15604365     3.18160752     0.00802240
H      3.31913946     1.97172688    -0.01945674
H      3.35271137    -0.50662196    -0.03251124
H      1.22332642    -1.77500015    -0.01814567
H     -0.93977572    -0.56511807     0.00932652
      11
Molecule        215 -1200.80525744   C1=CC=NC=C1
C     -0.02942029     1.38966408     0.01042856
C      1.18390091     2.06999044     0.00224458
C      2.36044978     1.32567605    -0.01365795
N      2.39361029    -0.00996669    -0.02155206
C      1.22005791    -0.64856812    -0.01352595
C     -0.01253395    -0.00127486     0.00237641
H     -0.96899821     1.93239264     0.02283335
H      1.22180666     3.15367791     0.00801450
H      3.32593537     1.82611249    -0.02038351
H      1.26894475    -1.73494275    -0.02017551
H     -0.93233052    -0.57554647     0.00825553
      10
Molecule        216 -1078.19178973   C1=CN=CC=N1
C     -0.01312769     1.30298350     0.00980233
C      1.18407561     2.01612206     0.00179986
N      2.37129026     1.40717474    -0.01303115
C      2.34129242     0.07316814    -0.01972950
C      1.14409023    -0.63996992    -0.01173353
N     -0.04312580    -0.03102207     0.00310111
H     -0.96964662     1.81953060     0.02189488
H      1.18544644     3.10325646     0.00748034
H      3.29781198    -0.44337766    -0.03180949
H      1.14271768    -1.72710411    -0.01742494
      10
Molecule        217 -1082.08234844   C1=CN=CN=C1
C     -0.02983728     1.38932595     0.01040001
C      1.19493815     2.04659982     0.00192288
N      2.35820892     1.39057388    -0.01314465
C      2.27236778     0.05904376    -0.01958512
N      1.16162382    -0.68026391    -0.01270333
C      0.01233891    -0.00002818     0.00235833
H     -0.96795931     1.93140628     0.02263008
H      1.25037690     3.13306872     0.00732870
H      3.21405342    -0.48508942    -0.03188151
H     -0.90126955    -0.59062372     0.00812210
       9
Molecule        218  -964.82969411   C1=NC=NC=N1
C      0.01104469     1.30305018     0.00964974
N      1.11950042     2.04485320     0.00271072
C      2.24768673     1.33350653    -0.01231236
N      2.33586007     0.00265685    -0.02042071
C      1.15566680    -0.61872992    -0.01211924
N     -0.04095539    -0.02971728     0.00291525
H     -0.93830741     1.83409910     0.02192420
H      3.18227012     1.89023377    -0.01853304
H      1.17041125    -1.70646182    -0.01817720
      16
Molecule        219 -1520.02810946   CC(C)(C)C#C
C     -0.01570164     1.54146396     0.00535094
C      0.00217348    -0.00383586     0.00195004
C      0.75370886    -0.51858612     1.25043419
C     -1.44678750    -0.54176119     0.00760211
C      0.68885012    -0.47716228    -1.20561087
C      1.25141477    -0.86550001    -2.19496486
H      1.00120373     1.94361539    -0.00200788
H     -0.54067144     1.92828572    -0.87250913
H     -0.52577516     1.90863979     0.90236211
H      0.24990475    -0.17399763     2.15993493
H      0.78345036    -1.61163407     1.26583949
H      1.78333574    -0.15039655     1.26624173
H     -1.99715595    -0.19173744    -0.87020302
H     -1.45819639    -1.63529805     0.00179172
H     -1.97193016    -0.19612995     0.90452699
H      1.74817324    -1.20865838    -3.06835755
      15
Molecule        220 -1438.76375070   CC(C)(C)C#N
C     -0.01219910     1.54317162    -0.00124423
C     -0.00223545    -0.00121827     0.00945478
C      0.75953499    -0.52299947     1.24759263
C     -1.44741083    -0.54604170     0.00086346
C      0.68756381    -0.47614798    -1.20293971
N      1.22884780    -0.84866274    -2.15411810
H      1.00475791     1.94424073    -0.00898210
H     -0.53853582     1.92740174    -0.87900085
H     -0.52148137     1.91041238     0.89523743
H      0.25836285    -0.17577589     2.15648505
H      0.78485891    -1.61578384     1.26339515
H      1.78932878    -0.15630545     1.25993648
H     -1.99583368    -0.19475528    -0.87714970
H     -1.45617424    -1.63919906    -0.00468474
H     -1.97207838    -0.20066725     0.89712474
      14
Molecule        221 -1316.87003634   CC(C)(N)C#N
C     -0.03028201     1.53786553     0.00163756
C     -0.00084138    -0.00016229     0.01242217
C      0.74353650    -0.52527705     1.25202973
N     -1.38394892    -0.49200660     0.05686848
C      0.70471798    -0.47502686    -1.20760081
N      1.21446497    -0.86631542    -2.16942145
H      0.98260935     1.94751863    -0.00769005
H     -0.55674385     1.91182104    -0.88143890
H     -0.55482254     1.88708466     0.89444899
H      0.22143313    -0.18241110     2.14871874
H      0.76747561    -1.61899435     1.25850154
H      1.77406062    -0.16263629     1.27111719
H     -1.89046885    -0.18250327    -0.76832019
H     -1.39321009    -1.50824032     0.03509291
      14
Molecule        222 -1332.27476630   CC(C)(O)C#C
C     -0.03526856     1.54310735     0.00618299
C     -0.00490658     0.00281860     0.01801012
C      0.73847861    -0.52817929     1.25851910
O     -1.34147210    -0.51378598    -0.01072940
C      0.65145535    -0.48848445    -1.20009863
C      1.22672178    -0.86790781    -2.18361935
H      0.97552406     1.95835999    -0.03125457
H     -0.59485502     1.89780627    -0.86188591
H     -0.52364593     1.91213881     0.91574976
H      0.25081167    -0.16120431     2.16931228
H      0.71944189    -1.62001039     1.26505997
H      1.77914611    -0.19289159     1.26960024
H     -1.78076695    -0.19802241     0.78705937
H      1.72180046    -1.21076017    -3.05840876
      13
Molecule        223 -1249.62486662   CC(C)(O)C#N
C     -0.03053432     1.54614647     0.00141386
C     -0.01070165     0.00753015     0.02888144
C      0.74537342    -0.53086663     1.25647015
O     -1.33497277    -0.51764644    -0.02154202
C      0.65207767    -0.48621669    -1.19809042
N      1.21068643    -0.84827981    -2.14159016
H      0.98203523     1.95609302    -0.04032032
H     -0.59280683     1.89899033    -0.86540939
H     -0.51359919     1.91754908     0.91184116
H      0.26310826    -0.16184360     2.16829326
H      0.72277866    -1.62241626     1.26240902
H      1.78616719    -0.19646265     1.26049970
H     -1.79236513    -0.21048829     0.76940579
      16
Molecule        224 -1496.20408496   CC(C)(C)C=O
C     -0.02490135     1.57178425     0.02427018
C     -0.00235381     0.04046807     0.01297609
C      0.75867208    -0.51552352     1.23558908
C     -1.43324334    -0.53859060    -0.00842948
C      0.70926972    -0.47525915    -1.23156578
O      1.19343015     0.20492518    -2.09820706
H      0.98974370     1.97883141     0.01419211
H     -0.54242140     1.96268503    -0.85587082
H     -0.53673441     1.94097532     0.91880503
H      0.23581692    -0.24411996     2.15839420
H      0.82904189    -1.60836949     1.20197749
H      1.77432633    -0.11099267     1.28974524
H     -2.00684542    -0.15054165    -0.85608514
H     -1.42304641    -1.63205049    -0.07650294
H     -1.96164906    -0.26749360     0.91129576
H      0.75386925    -1.59020549    -1.28876047
      14
Molecule        225 -1310.29436462   CC(C)(O)C=O
C     -0.20833928     1.56201546     0.01641164
C     -0.04984783     0.03139675     0.01544567
C      0.86969340    -0.44320719     1.14591609
O     -1.32038112    -0.61331155     0.06045077
C      0.53201832    -0.37887902    -1.33926627
O      1.67998989    -0.21058769    -1.65605930
H      0.76080663     2.04988887    -0.11741693
H     -0.87846972     1.88081471    -0.78720921
H     -0.63389334     1.89377229     0.97053050
H      0.51227681    -0.07211801     2.11280229
H      0.89344563    -1.53571956     1.18066343
H      1.88614963    -0.07635536     0.98412497
H     -1.75759587    -0.35556264     0.87824132
H     -0.21686058    -0.83531706    -2.02302362
      18
Molecule        226 -1614.59943403   CC(C)(C)CO
C     -0.00808502     1.54340524     0.01118985
C      0.01905565     0.00440593     0.00534280
C      0.75962792    -0.51064961     1.25255183
C     -1.41784493    -0.54334459    -0.01234925
C      0.73543414    -0.49253765    -1.25998189
O      2.06863602    -0.00049296    -1.26884537
H      1.00567912     1.94936665    -0.02304461
H     -0.55623050     1.93079686    -0.85537703
H     -0.50138472     1.91989744     0.91364345
H      0.27410060    -0.15459811     2.16742987
H      0.76568658    -1.60634518     1.28237503
H      1.79714904    -0.16824908     1.25658174
H     -1.96900381    -0.19459764    -0.89313331
H     -1.42903811    -1.63924535    -0.02021266
H     -1.96753904    -0.21259052     0.87506839
H      0.72408608    -1.59486014    -1.27369902
H      0.18336763    -0.14569647    -2.14901351
H      2.50296962    -0.32025621    -2.06419563
      16
Molecule        227 -1430.32500336   CC(C)(O)CO
C     -0.02293714     1.55074422     0.02004171
C      0.03328075     0.01860382     0.02020469
C      0.74850721    -0.51345395     1.26759624
O     -1.28597155    -0.53040480    -0.07223916
C      0.71570609    -0.49603738    -1.25333822
O      2.05042160    -0.01324918    -1.27746447
H      0.98249931     1.97497278    -0.03628503
H     -0.60145523     1.90531445    -0.83822401
H     -0.50213044     1.92090983     0.93387411
H      0.26704503    -0.14001835     2.17890106
H      0.71196879    -1.60680290     1.28394440
H      1.79468022    -0.19808329     1.27820840
H     -1.77573848    -0.24259557     0.70486076
H      0.68046667    -1.59546590    -1.24724014
H      0.14012051    -0.14557342    -2.12274329
H      2.47241807    -0.33635529    -2.07788806
      20
Molecule        228 -1801.60666843   CCC(C)(C)C
C      0.12476854     1.56698924     0.00903883
C     -0.02677276     0.04155904     0.00267118
C     -1.47154772    -0.51958734     0.01340029
C     -2.24753368    -0.05932653    -1.23446707
C     -1.38187481    -2.05742562     0.00412700
C     -2.22356175    -0.07309467     1.28079444
H      1.18414042     1.84301006     0.00038474
H     -0.33836120     2.02915857    -0.86819305
H     -0.32156112     2.02011214     0.89959439
H      0.48787115    -0.36049195    -0.88038530
H      0.50441442    -0.36948924     0.87167807
H     -1.72445597    -0.34613358    -2.15387697
H     -3.24294974    -0.51608990    -1.26245138
H     -2.38507649     1.02615047    -1.25168989
H     -0.84049809    -2.42816405     0.88183774
H     -2.37902478    -2.51143433     0.01109575
H     -0.85728136    -2.41847071    -0.88770357
H     -2.36081182     1.01209202     1.31243072
H     -3.21823769    -0.53039236     1.32283061
H     -1.68299807    -0.36973187     2.18687449
      18
Molecule        229 -1618.51321058   CCC(C)(C)O
C      0.02497974     1.56062132     0.12265048
C     -0.00504725     0.03831557    -0.04045818
C      0.69277535    -0.49773846    -1.30468243
C      0.65706431    -2.03319975    -1.30499253
C      0.06278446     0.05021503    -2.59397662
O      2.05252179    -0.05211373    -1.20197418
H      1.05085104     1.93161676     0.06090027
H     -0.56654190     2.06826041    -0.64572509
H     -0.38683204     1.84991086     1.09450895
H      0.48893635    -0.42410609     0.82225889
H     -1.04080334    -0.32208977    -0.03862314
H     -0.37058290    -2.41036437    -1.33508585
H      1.18255151    -2.43358342    -2.18027307
H      1.14514513    -2.42390160    -0.40754179
H      0.15710533     1.13742610    -2.64431310
H      0.56363838    -0.37269834    -3.47317106
H     -0.99836223    -0.21138553    -2.66262855
H      2.51963016    -0.34971056    -1.98959491
      18
Molecule        230 -1610.97556684   COC(C)(C)C
C      0.08703848     1.39437665     0.00872385
O     -0.03001724    -0.00899527     0.00240018
C     -1.35028024    -0.57467614     0.01194133
C     -2.13712157    -0.16623887    -1.24401296
C     -1.08852889    -2.08444943     0.00128594
C     -2.11294702    -0.17991501     1.28703546
H      1.15824847     1.61394298    -0.00014292
H     -0.36554214     1.86579975    -0.87537568
H     -0.34886389     1.85638956     0.90607211
H     -1.55871495    -0.39291000    -2.14471571
H     -3.08213427    -0.71569532    -1.29483470
H     -2.37894225     0.90057992    -1.24794530
H     -0.50392850    -2.37240869     0.87950229
H     -2.02831442    -2.64442639     0.00725423
H     -0.52086644    -2.36285268    -0.89101029
H     -2.35453224     0.88677570     1.30712204
H     -3.05687985    -0.72997631     1.34995636
H     -1.51746750    -0.41625302     2.17402290
      12
Molecule        231 -1223.67233000   CC#CC(C)=O
C     -0.03619347     1.45102688    -0.10285281
C     -0.01089354    -0.00112847    -0.07161950
C      0.02887280    -1.20727405    -0.04804964
C      0.07476848    -2.65693775    -0.01937412
C     -1.26525040    -3.34689110     0.14371269
O      1.11927338    -3.26536468    -0.11982778
H      0.56604009     1.86610938     0.71264864
H      0.38265556     1.82458977    -1.04365816
H     -1.05476630     1.84045738    -0.00588393
H     -1.74395395    -3.02301206     1.07420520
H     -1.93572086    -3.06395600    -0.67500108
H     -1.12169529    -4.42834335     0.15327373
      11
Molecule        232 -1117.59812936   CC#CC(N)=O
C     -0.02654734     1.46398640     0.01189506
C     -0.02064658     0.01064041    -0.00074985
C     -0.00724612    -1.19445010    -0.01183665
C      0.08432347    -2.64704300    -0.02347610
N     -1.12916014    -3.27448714    -0.03262794
O      1.14345209    -3.24441165    -0.03281986
H      0.99306203     1.86294745     0.01820589
H     -0.53924078     1.86190957    -0.87052052
H     -0.54426615     1.84689049     0.89803123
H     -1.98875604    -2.75913935     0.03569770
H     -1.14590149    -4.28031876     0.00578472
      16
Molecule        233 -1525.77233114   CC#CC(C)C
C     -0.00456619     1.48740707     0.02004792
C      0.01919156     0.03142425    -0.01096431
C      0.04380082    -1.17278079    -0.03013471
C      0.05907728    -2.63587216    -0.07274177
C     -1.35355237    -3.21330488     0.14577734
C      0.67374613    -3.14738833    -1.39078380
H      0.60217245     1.87949125     0.84408472
H      0.38839169     1.91345314    -0.90996574
H     -1.02381386     1.86778406     0.15159368
H      0.69478966    -2.99138973     0.75074952
H     -1.77570062    -2.87112094     1.09432514
H     -2.02653627    -2.89731120    -0.65748499
H     -1.32070122    -4.30771826     0.15561147
H      1.68598395    -2.75854989    -1.52942201
H      0.71954332    -4.24138063    -1.39074309
H      0.06915982    -2.82918811    -2.24589447
      14
Molecule        234 -1338.02275303   CC#CC(C)O
C     -0.00873633     1.43763389    -0.06104498
C     -0.00924968    -0.01695036    -0.00156432
C      0.00140534    -1.21996668     0.06188436
C     -0.00068019    -2.68634700     0.08334012
C     -1.42092504    -3.25228756    -0.06124021
O      0.87933145    -3.23159971    -0.89975026
H      0.82667858     1.80835957    -0.66513957
H     -0.93478607     1.82224356    -0.50230274
H      0.08880144     1.87382402     0.93919848
H      0.41608198    -3.02975614     1.03826268
H     -2.06320103    -2.90638815     0.75400747
H     -1.86716078    -2.92731843    -1.00674503
H     -1.38115019    -4.34470479    -0.04770429
H      0.65960069    -2.81497522    -1.74040598
      12
Molecule        235 -1217.11297352   CC(=O)CC#C
C      0.87850321     0.62835790     0.10823408
C     -0.52401204     0.06385569     0.12925362
O     -1.39221582     0.48317394     0.85327422
C     -0.84615755    -1.07218816    -0.86820776
C      0.23445561    -2.01038304    -1.12865078
C      1.13166122    -2.78451308    -1.32951157
H      1.58852425    -0.13571595     0.44060154
H      1.16999529     0.89797413    -0.91284549
H      0.93391268     1.49994772     0.76068681
H     -1.73896370    -1.58230029    -0.49427551
H     -1.14043852    -0.57805610    -1.80626749
H      1.91983031    -3.47287490    -1.51039882
      11
Molecule        236 -1133.27268839   CC(=O)CC#N
C     -0.06449493     1.50877027     0.01134422
C      0.09951975     0.00264943     0.00137829
O      1.16803060    -0.54774086    -0.01184240
C     -1.22634171    -0.78869556     0.00921348
C     -1.04747649    -2.23461107    -0.00023353
N     -0.93030054    -3.38293382    -0.00748636
H      0.91716368     1.98240157     0.00519896
H     -0.63845245     1.83744082    -0.86240107
H     -0.62276159     1.82760762     0.89877924
H     -1.80918181    -0.49476194     0.89115202
H     -1.82500221    -0.48531000    -0.85883099
      11
Molecule        237 -1110.10190125   NC(=O)CC#C
N     -0.08827425     1.33551913     0.15635217
C      0.08569543     0.02139969    -0.17712227
O      1.15369487    -0.44058191    -0.50608076
C     -1.22569882    -0.79258988    -0.16498647
C     -1.02124371    -2.21964928     0.01537676
C     -0.87646928    -3.40081853     0.17213022
H      0.73143121     1.91916424     0.19746293
H     -0.93963891     1.67954040     0.56410413
H     -1.90399391    -0.40632332     0.60615708
H     -1.72223257    -0.60276326    -1.12663030
H     -0.73199709    -4.44386280     0.30754140
      10
Molecule        238 -1027.32336213   NC(=O)CC#N
N     -0.07608423     1.33986543    -0.07265551
C      0.09151555    -0.00008442     0.10863743
O      1.16270780    -0.52437901     0.30058887
C     -1.23808294    -0.78586742     0.10087447
C     -1.04522978    -2.21564327    -0.10351663
N     -0.93459108    -3.35186020    -0.27352988
H      0.74678108     1.92027804    -0.08404908
H     -0.95904056     1.75291602    -0.31587445
H     -1.73319707    -0.62565604     1.06653192
H     -1.91646662    -0.40071007    -0.66858588
      12
Molecule        239 -1151.68318870   CC(=N)NC=O
C     -0.89408942     0.61699807     0.15639617
C      0.42188225    -0.08923952     0.34516292
N      1.35879894     0.22540658     1.14947194
N      0.66964631    -1.22723893    -0.44181711
C     -0.11182999    -1.83183006    -1.39423242
O     -1.21285472    -1.48522942    -1.75382399
H     -1.01373623     0.95382742    -0.87597960
H     -1.73205684    -0.05568175     0.35351275
H     -0.94308524     1.47401526     0.83139989
H      1.10624893     1.05559727     1.68255669
H      1.57339154    -1.64061082    -0.25299914
H      0.40661011    -2.71528858    -1.81503614
      11
Molecule        240 -1082.07607334   CC(=N)OC=O
C     -0.09004409     1.43636992    -0.06708663
C      0.15425272    -0.03555570     0.10475064
N      0.53241391    -0.67795014     1.12402400
O     -0.08206943    -0.67833872    -1.09357932
C     -0.17009380    -2.05035519    -1.12488465
O     -0.28904307    -2.62262107    -2.16232220
H      0.12080774     1.97724712     0.85652639
H      0.54321314     1.82750621    -0.86916774
H     -1.12892916     1.61203874    -0.36286847
H      0.65575368    -0.05506428     1.91888667
H     -0.13031997    -2.49901362    -0.12530893
      12
Molecule        241 -1192.38721792   CC(=O)CC=O
C      0.32257777     1.43042638    -0.09229448
C     -0.30023358     0.06716678     0.11169404
O     -0.56522671    -0.38021850     1.20285678
C     -0.57401981    -0.76038120    -1.14824414
C      0.03204826    -2.15190024    -1.02527115
O      0.63925318    -2.69719676    -1.90749940
H      1.28726429     1.32713737    -0.60314207
H     -0.31289581     2.04296052    -0.74232462
H      0.46176750     1.92745001     0.86828264
H     -1.66350053    -0.89199709    -1.20494061
H     -0.22930081    -0.28763292    -2.06980143
H     -0.13476139    -2.62628360    -0.03661128
      12
Molecule        242 -1145.76891195   CC(=O)NC=N
C     -0.13136106     1.54484376     0.01236339
C      0.18715135     0.05453367     0.00084078
O      1.30747201    -0.38608788    -0.01278615
N     -0.96665752    -0.73681835     0.00778784
C     -1.08492520    -2.12526627     0.00107532
N     -0.10950386    -2.93283524    -0.01228238
H      0.80677722     2.09796893     0.00711269
H     -0.72211359     1.82728656    -0.86582266
H     -0.70631504     1.81712638     0.90413009
H     -1.84194728    -0.23790859     0.01908064
H     -2.14543784    -2.41117704     0.00921992
H     -0.46081460    -3.88936726    -0.01440541
      11
Molecule        243 -1094.03201125   CC(=O)NC=O
C     -0.01170241     1.54062951    -0.06224830
C     -0.02622079     0.03740781     0.16590250
O     -0.09250507    -0.47775858     1.24980656
N      0.04899586    -0.69385160    -1.03584329
C      0.06147208    -2.07695326    -1.20014234
O      0.00945113    -2.90357066    -0.33369963
H      0.90816798     1.84882124    -0.57087292
H     -0.85769790     1.84892489    -0.68598669
H     -0.07454216     2.03918466     0.90395796
H      0.10123660    -0.15810454    -1.89017252
H      0.12820000    -2.32746736    -2.27956914
      11
Molecule        244 -1084.62313428   CC(=O)OC=N
C     -0.01456700     1.45319158    -0.08292794
C     -0.14478527    -0.03588988     0.08046824
O     -0.43919533    -0.62198620     1.08470254
O      0.12853141    -0.65735749    -1.11789669
C      0.05963964    -2.02793015    -1.16468537
N      0.30986400    -2.59161630    -2.26067040
H      0.99704209     1.70243274    -0.41572922
H     -0.70394276     1.80285779    -0.85672208
H     -0.23137458     1.94363985     0.86488168
H     -0.21421231    -2.47196816    -0.20756257
H      0.22289478    -3.60156169    -2.15518957
      11
Molecule        246 -1087.68412547   NC(=O)CC=O
N     -0.03264157     1.28808424     0.24997408
C      0.01599515     0.03530294    -0.27985730
O      0.99220832    -0.40839606    -0.85189434
C     -1.25233855    -0.79916589    -0.10471449
C     -0.91706095    -2.17181629     0.46137255
O     -1.58021185    -2.72828996     1.29591422
H      0.78963058     1.86599334     0.18309949
H     -0.82583855     1.62881953     0.76304428
H     -2.02584587    -0.33213338     0.50909830
H     -1.65848125    -0.96035810    -1.11233725
H     -0.00111022    -2.62202795     0.02886913
      11
Molecule        247 -1035.05239626   NC(=O)NC=N
N     -0.15577511     1.38136350    -0.08626219
C      0.17954524     0.03051421    -0.01476574
O      1.31253114    -0.37087139     0.05640076
N     -0.97001459    -0.77449896     0.03399274
C     -1.04796489    -2.16255017     0.00264742
N     -0.08183791    -2.93326428    -0.27341043
H      0.65255960     1.96006397    -0.26128705
H     -0.96231143     1.63673854    -0.63724498
H     -1.83344087    -0.30027179     0.24328615
H     -2.07231597    -2.48508440     0.23269255
H     -0.39678828    -3.90120996    -0.23605888
      10
Molecule        248  -983.88025408   NC(=O)NC=O
N     -0.12977919     1.40372916     0.10528850
C      0.13846306     0.04394905     0.10152928
O      1.24507471    -0.42432974     0.15712715
N     -1.05249850    -0.71782784     0.09288482
C     -1.16358881    -2.09396358    -0.05837362
O     -0.27981631    -2.86565192    -0.30565966
H      0.69870069     1.96532913    -0.02295452
H     -0.94292863     1.74027307    -0.38785798
H     -1.91233783    -0.23095954     0.29825500
H     -2.22301086    -2.39969600     0.06939369
      10
Molecule        249  -976.49258510   NC(=O)OC=N
N     -0.11097149     1.28787896    -0.02307417
C      0.09244523    -0.04882556    -0.00617098
O      1.15716026    -0.61311316    -0.00411075
O     -1.13859900    -0.67831010    -0.00130333
C     -1.13724125    -2.04722019     0.00019790
N     -2.24746566    -2.63894326     0.00934750
H      0.68899680     1.89218783     0.02789540
H     -1.03933975     1.66687408     0.03448360
H     -0.13014414    -2.46511447    -0.00711020
H     -2.09743982    -3.64664340     0.00881620
      16
Molecule        250 -1519.82103134   CC(C)CC#C
C      0.03240754     1.55976517     0.01735039
C      0.01653274     0.02744101     0.03050547
C      0.74013062    -0.52951583     1.26180548
C     -1.42918373    -0.52602729    -0.02983773
C     -2.15051226    -0.16299955    -1.24368912
C     -2.72622027     0.13926209    -2.25517612
H      1.05895791     1.93993876     0.00963483
H     -0.48454643     1.95343381    -0.86203064
H     -0.46436633     1.96237744     0.90873596
H      0.53647223    -0.32918925    -0.86796115
H      0.24281912    -0.21187000     2.18628001
H      0.76348093    -1.62449270     1.25415858
H      1.77381736    -0.17204170     1.30335422
H     -1.39961848    -1.61997140     0.05626070
H     -1.98584556    -0.16760379     0.84749745
H     -3.24446608     0.40188845    -3.14372531
      15
Molecule        251 -1438.43493573   CC(C)CC#N
C     -0.03227897     1.54226152     0.00609695
C      0.01800512     0.01048234     0.03644433
C      0.79092460    -0.50575515     1.25507486
C     -1.42267621    -0.55646931    -0.00289309
C     -1.46644781    -2.01399385    -0.09944276
N     -1.48151169    -3.16694890    -0.17959710
H      0.97807793     1.96186320    -0.00015154
H     -0.55487739     1.91184782    -0.88235957
H     -0.54938157     1.93617101     0.88906722
H      0.52831421    -0.33827188    -0.87007387
H      1.81791669    -0.12830505     1.24888622
H      0.31928311    -0.17197005     2.18716834
H      0.83237345    -1.59864329     1.27057654
H     -1.96785282    -0.25119665     0.89919486
H     -1.96865157    -0.13971670    -0.85704522
      14
Molecule        252 -1333.59316369   CC(O)CC#C
C     -0.05103299     0.85851904    -0.65707337
C      0.17356545    -0.11768428     0.49483893
O      0.48177305     0.55823192     1.70886785
C     -1.07666285    -0.95677313     0.81694531
C     -1.46715359    -1.85202719    -0.26268534
C     -1.77347882    -2.58855894    -1.16204351
H      0.86164736     1.42833926    -0.86636051
H     -0.33096029     0.32428234    -1.56917080
H     -0.84737136     1.56660810    -0.40486097
H      0.98669876    -0.81097688     0.22711740
H      1.21322885     1.15911984     1.53674464
H     -0.86910261    -1.53183734     1.72668236
H     -1.89914391    -0.27303350     1.06237414
H     -2.05244211    -3.24279059    -1.95034646
      13
Molecule        253 -1251.03362538   CC(O)CC#N
C     -0.01266245     1.54092379    -0.02893079
C      0.02469540     0.01372848     0.03018681
O      0.67925475    -0.45307704     1.19893583
C     -1.39472623    -0.57614233     0.08649430
C     -1.40491947    -2.03444939    -0.00389108
N     -1.41926837    -3.18568627    -0.09780114
H      1.00507388     1.94458517    -0.03959043
H     -0.51999372     1.89336147    -0.93288217
H     -0.52890537     1.94555079     0.84724746
H      0.52186783    -0.37474741    -0.87169909
H      1.61091373    -0.22011730     1.14043408
H     -1.86252159    -0.27367741     1.03011364
H     -2.00083787    -0.16927000    -0.72941759
      14
Molecule        254 -1303.51161476   CN(C)CC#N
C     -0.02899804     1.45840102     0.01477433
N      0.01148375     0.00370528     0.02698567
C      0.80746021    -0.51103865     1.13404552
C     -1.33350903    -0.55122921     0.00551059
C     -1.33203919    -2.00133380    -0.22487905
N     -1.34504598    -3.14367066    -0.39484192
H      0.99193634     1.84681358    -0.03409477
H     -0.56902627     1.81047685    -0.86976722
H     -0.51499823     1.88983761     0.91075245
H      0.40066092    -0.23032282     2.12414354
H      0.85946210    -1.60160601     1.08078767
H      1.82471770    -0.11717930     1.05977685
H     -1.90135356    -0.35795377     0.93799497
H     -1.89740523    -0.08204374    -0.80863904
      16
Molecule        255 -1494.24751044   CC(C)CC=O
C     -0.03015022     1.54036298    -0.04166951
C      0.02178946     0.01173512     0.06858576
C      0.85183367    -0.43159637     1.28130607
C     -1.40264127    -0.58190367     0.11939853
C     -1.40905070    -2.08623843    -0.02008380
O     -1.92941868    -2.85713567     0.74453724
H      0.97816200     1.96319954    -0.09728911
H     -0.57949927     1.85947913    -0.93346805
H     -0.52663896     1.97926234     0.83150757
H      0.50871527    -0.37544769    -0.83848692
H      0.40980346    -0.05782057     2.21221173
H      0.90892798    -1.52210188     1.35962420
H      1.87413012    -0.04557264     1.21835698
H     -1.91670031    -0.31070330     1.04746537
H     -1.98638931    -0.18018997    -0.72201661
H     -0.87261534    -2.45784311    -0.92686851
      15
Molecule        256 -1391.16590245   CC(C)NC=O
C     -0.03197078     1.39379836    -0.17776621
C      0.06255377    -0.09510377     0.17374364
C      0.80466929    -0.33149770     1.49387844
N     -1.26719714    -0.70124168     0.21358877
C     -1.66805794    -1.70076227    -0.61561157
O     -0.99110525    -2.21381522    -1.48216386
H      0.96596958     1.83749828    -0.24828287
H     -0.54097573     1.53633921    -1.13476296
H     -0.58685206     1.94585619     0.59059266
H      0.58117972    -0.62318815    -0.63081307
H      0.88299364    -1.40023634     1.71046208
H      1.81516875     0.08630497     1.44842230
H      0.28399616     0.15003179     2.33057693
H     -1.92817937    -0.36042076     0.89519263
H     -2.71355214    -2.00727259    -0.40883483
      14
Molecule        257 -1323.10371541   CC(C)OC=O
C     -0.00076388     1.67800806     0.06807552
C     -0.05477507     0.15791747    -0.02965708
C      0.61398187    -0.54898449     1.14345064
O     -1.44428426    -0.23905960    -0.05724489
C     -1.91019916    -0.88746032    -1.13669035
O     -3.04408184    -1.24991575    -1.23942507
H      1.03820245     2.01994727     0.09515922
H     -0.49534401     2.14108821    -0.79008277
H     -0.50179206     2.01920733     0.97877528
H      0.41404713    -0.16641611    -0.96929362
H      0.12997757    -0.26821912     2.08351879
H      0.54660790    -1.63471723     1.03334741
H      1.67076726    -0.27156246     1.20129863
H     -1.13332594    -1.04624927    -1.91165851
      14
Molecule        258 -1307.81758474   CC(O)CC=O
C     -0.08350654     1.56166432     0.05005557
C     -0.06225865     0.03460067     0.02330597
O      0.20318629    -0.46561363    -1.28417213
C      0.93027544    -0.54800778     1.04895985
C      0.88838674    -2.06083183     1.10672899
O      0.86327556    -2.70038317     2.12779138
H      0.91318096     1.96716551    -0.16604907
H     -0.78003866     1.94101237    -0.70247483
H     -0.38952777     1.93793993     1.03103379
H     -1.06724931    -0.33850105     0.25566173
H      1.02086463    -0.05974924    -1.59418288
H      1.94784966    -0.25072028     0.75006168
H      0.75201601    -0.15420969     2.05406519
H      0.88006653    -2.55594820     0.11244394
      15
Molecule        259 -1361.90388089   CN(C)CC=O
C     -0.12803033     1.49351273     0.11524930
N      0.02214238     0.04673368     0.03966477
C      0.76335867    -0.47733327     1.17636486
C     -1.25229078    -0.61892836    -0.15581131
C     -1.78639421    -0.39591236    -1.56258733
O     -2.95259299    -0.37878953    -1.85571920
H      0.85807867     1.96505092     0.16166843
H     -0.63849261     1.86806947    -0.77787395
H     -0.70896569     1.82162277     0.99808713
H      0.25606598    -0.31026927     2.14525080
H      0.91859593    -1.55382177     1.05540477
H      1.74537572     0.00359393     1.22585856
H     -1.09876289    -1.70353415    -0.06025994
H     -2.03498134    -0.33964211     0.57304537
H     -0.98145283    -0.27481232    -2.32331592
      14
Molecule        260 -1312.76298687   CC(=O)CCO
C     -0.07427520     1.49049396     0.01098897
C      0.06476539    -0.02115337     0.00143721
O      1.14755549    -0.56393208    -0.01206339
C     -1.22938682    -0.81714567     0.00924819
C     -1.01284935    -2.32268769    -0.00053092
O     -2.29695028    -2.93153859     0.00806517
H      0.91298933     1.95337550     0.00341192
H     -0.64734010     1.82609934    -0.86066233
H     -0.62928008     1.81651809     0.89783600
H     -1.82133476    -0.52952121     0.88833477
H     -1.83726545    -0.52053968    -0.85588368
H     -0.43375377    -2.60631737    -0.89052626
H     -0.41758444    -2.61547659     0.87572753
H     -2.17321231    -3.88501222     0.00257316
      16
Molecule        261 -1502.11898922   CCCC(C)=O
C     -0.10233947     1.55953991     0.05946649
C      0.05364474     0.04019693    -0.03770121
C      0.68136658    -0.57118216     1.21445180
C      0.85061909    -2.08429888     1.14941595
C      1.47091152    -2.74394466     2.37032024
O      0.51142744    -2.72696150     0.18209602
H      0.86606178     2.05314359     0.20035237
H     -0.55353408     1.96893829    -0.84952741
H     -0.74130290     1.84314685     0.90361539
H     -0.92007327    -0.42965994    -0.21255683
H      0.66636148    -0.22239882    -0.90665902
H      1.66855768    -0.12921166     1.41522183
H      0.08461325    -0.33616445     2.10823245
H      2.46810062    -2.33210973     2.56251096
H      0.86782604    -2.54121957     3.26257716
H      1.54304510    -3.82080352     2.21355440
      15
Molecule        262 -1396.56687645   CCCC(N)=O
C     -0.01789152     1.56257583     0.02438858
C     -0.01419712     0.03370981     0.07994114
C     -1.41220686    -0.56896159    -0.07540477
C     -1.38717769    -2.09433464    -0.16304693
N     -2.55036773    -2.70894393     0.21045900
O     -0.41681272    -2.72212789    -0.53987051
H      0.99382454     1.96349770     0.13903859
H     -0.41231693     1.92527117    -0.93177902
H     -0.63692240     1.99314360     0.81994401
H      0.62587039    -0.38007020    -0.70456713
H      0.41859989    -0.30472517     1.02870813
H     -2.07038092    -0.24927965     0.74244833
H     -1.87587523    -0.19836227    -1.00100677
H     -3.38109159    -2.18961583     0.43327250
H     -2.62701634    -3.70294086     0.06850464
      15
Molecule        263 -1395.17631547   CCNC(C)=O
C     -0.05927972     1.34542992     0.30733516
C      0.00282487     0.01806922    -0.45219534
N     -1.28420864    -0.65380565    -0.53130570
C     -1.58507143    -1.76299723     0.20896165
C     -3.00729506    -2.28039998     0.04667990
O     -0.78308150    -2.30356236     0.94947384
H      0.92847100     1.81657277     0.33502278
H     -0.75122309     2.04802231    -0.17045150
H     -0.39311355     1.18507508     1.33648042
H      0.38623520     0.17945023    -1.46713739
H      0.67357810    -0.68055938     0.05219374
H     -2.01033460    -0.23247367    -1.08662453
H     -3.56002385    -1.80537616    -0.76838516
H     -2.96885243    -3.35828091    -0.12528263
H     -3.55136677    -2.11784961     0.98191715
      14
Molecule        264 -1283.72310366   CCNC(N)=O
C     -0.19566033     1.47609883     0.12108951
C      0.27382575     0.04436542    -0.13132428
N      0.95222999    -0.51946683     1.02552013
C      0.71336610    -1.81288491     1.43241788
N      1.57713091    -2.25080230     2.43563159
O     -0.15217745    -2.52571981     0.95938196
H      0.64638740     2.14000336     0.34846618
H     -0.70000159     1.87413799    -0.76495814
H     -0.89226494     1.51409945     0.96358609
H     -0.56996733    -0.61775780    -0.33446174
H      0.92663077     0.01343679    -1.01567988
H      1.83639750    -0.10947823     1.28296295
H      1.90088009    -1.56079588     3.09781963
H      1.24448984    -3.09819452     2.87118358
      14
Molecule        265 -1330.98837188   CCOC(C)=O
C      0.17341587     1.48939772    -0.00118798
C     -0.04379142    -0.01067316     0.05120306
O      0.74434068    -0.52782398     1.14161003
C      0.67186672    -1.86092395     1.33773139
C      1.53805319    -2.27631497     2.50335236
O      0.00091554    -2.60021862     0.66268209
H      1.22805828     1.72602769    -0.16811951
H     -0.41042186     1.92089253    -0.81969092
H     -0.14101050     1.96278064     0.93324971
H     -1.09441264    -0.26758864     0.21960090
H      0.26671755    -0.50293628    -0.87585109
H      1.46503289    -3.35402520     2.64339189
H      2.57808272    -1.99300493     2.31823981
H      1.21803669    -1.75885302     3.41222515
      13
Molecule        266 -1221.28465647   CCOC(N)=O
C     -0.10783606     1.49519012     0.01001002
C     -0.01342997    -0.01869571     0.00142678
O     -1.35437982    -0.53644494     0.04230982
C     -1.44756392    -1.88823914     0.04376651
N     -2.76017326    -2.26343436     0.14044824
O     -0.50660089    -2.64561277    -0.00132648
H      0.89576013     1.92963900    -0.02045553
H     -0.66635293     1.85724044    -0.85797812
H     -0.61003131     1.85029782     0.91439974
H      0.48732633    -0.39106188    -0.89788161
H      0.54264704    -0.39734006     0.86480077
H     -3.47202582    -1.58143623    -0.05948589
H     -2.95895769    -3.22611826    -0.07078345
      14
Molecule        268 -1303.91008328   COCC(C)=O
C     -0.01747012     1.39564060     0.05267855
O     -0.04342943    -0.01156195     0.00241902
C      0.64249475    -0.60414435     1.06066982
C      0.59532462    -2.12662207     0.94601004
C      1.23430600    -2.87266213     2.10609535
O      0.08672355    -2.68769498     0.00954678
H      1.01078173     1.78840495     0.00496995
H     -0.57574785     1.75985936    -0.81252698
H     -0.48945276     1.78226959     0.97009532
H      1.70585475    -0.29729669     1.08588999
H      0.22227865    -0.31243484     2.04190244
H      0.62421320    -2.75069788     3.00884131
H      1.30238014    -3.93350787     1.86311126
H      2.22977750    -2.47758676     2.33547352
      13
Molecule        269 -1197.55789594   COCC(N)=O
C     -0.05558812     1.38579589     0.07388226
O     -0.01266689    -0.02010043     0.13019054
C     -1.26020393    -0.60727275    -0.08216067
C     -1.09813755    -2.13187140    -0.12571720
N     -2.27482641    -2.80688405     0.06821069
O     -0.05092092    -2.68387187    -0.37140461
H      0.96197163     1.74624001     0.23962395
H     -0.40673606     1.74454731    -0.90684862
H     -0.71422298     1.80938539     0.84932459
H     -1.98146460    -0.32139826     0.70535114
H     -1.70068879    -0.28711021    -1.04407340
H     -3.07895726    -2.36079610     0.47515659
H     -2.22792000    -3.81261203     0.10302764
      13
Molecule        270 -1207.41857974   NC(=O)CCO
N     -0.08145655     1.32264717    -0.07285499
C      0.06384129    -0.03169183     0.03294347
O      1.15538248    -0.56344243     0.11065160
C     -1.24474465    -0.81304056     0.03593315
C     -1.01403461    -2.31609087    -0.02120356
O     -2.29228258    -2.93583342     0.01467254
H      0.74337535     1.89552081    -0.00270592
H     -0.98203001     1.76782125    -0.05373823
H     -1.81081922    -0.56775776     0.94351281
H     -1.87025744    -0.50110557    -0.80884752
H     -0.46386933    -2.57034153    -0.93823252
H     -0.38560995    -2.62156883     0.82582348
H     -2.15990652    -3.88779346    -0.00631807
      13
Molecule        271 -1161.16862183   [NH3+]CCC([O-])=O
N     -0.11545946     0.95946063    -0.04183135
H     -0.32570141    -0.03597985     0.05875100
H      0.88986943     1.04283784    -0.20373610
H     -0.61521117     1.31761225    -0.86173762
C     -0.51305946     1.67549729     1.28474205
C      0.16330280     1.07590966     2.47548135
C     -0.82948427     1.31177625     3.76775501
O     -2.02931855     1.34171784     3.43750269
O     -0.22949976     1.38770195     4.83391899
H     -0.28373603     2.72936228     1.11456651
H     -1.59189412     1.52768456     1.41158509
H      0.22640128    -0.01726122     2.38316536
H      1.15956479     1.47485978     2.67393388
      18
Molecule        272 -1612.22493820   CC(C)CCO
C     -0.05788346     1.52456368    -0.00541102
C      0.00675639    -0.00811341     0.04435851
C      0.84005828    -0.47227701     1.24876565
C     -1.41234686    -0.60109779     0.04239710
C     -1.47490689    -2.11718124    -0.09997997
O     -2.84416967    -2.48128575    -0.21469970
H      0.94470564     1.96300509    -0.04765076
H     -0.61510627     1.87225664    -0.88152850
H     -0.55719687     1.92381676     0.88555315
H      0.51494695    -0.35073516    -0.86928194
H      1.83361778    -0.01180092     1.23700608
H      0.35469239    -0.18805026     2.19043547
H      0.98160652    -1.55712322     1.26198473
H     -1.93761079    -0.31222477     0.96237440
H     -1.98533423    -0.17112214    -0.78813605
H     -0.90524726    -2.42893719    -0.99188616
H     -1.01157077    -2.60753496     0.76963098
H     -2.89595724    -3.44002475    -0.26562198
      16
Molecule        273 -1427.34935346   CC(O)CCO
C     -0.02268481     1.54338368     0.04721581
C     -0.01233110     0.01480285     0.03112301
O      0.73113443    -0.50704045     1.13390654
C     -1.42567474    -0.57481525    -0.02383168
C     -1.43645137    -2.09554630    -0.10561884
O     -2.79237551    -2.52079932    -0.12146574
H      0.99871413     1.92863458     0.10779121
H     -0.49604486     1.94757200    -0.85334269
H     -0.58266333     1.91801920     0.91344164
H      0.54808563    -0.32589388    -0.84932705
H      0.30505540    -0.19657081     1.94105439
H     -1.98815806    -0.26476432     0.86810338
H     -1.96347813    -0.16649536    -0.88785491
H     -0.90672634    -2.41945730    -1.01710185
H     -0.89016493    -2.51030903     0.75270637
H     -2.80292596    -3.48219173    -0.12277444
      20
Molecule        274 -1801.66502681   CCCC(C)C
C     -0.01735176     1.60416338     0.07768439
C      0.01374527     0.07605075    -0.02189152
C     -1.38712662    -0.54705126    -0.03198111
C     -1.42477956    -2.08622501    -0.03939616
C     -2.86143157    -2.58960204     0.15705800
C     -0.81657167    -2.68431000    -1.31633718
H      0.99262557     2.02620606     0.08360805
H     -0.55699546     2.04494556    -0.76811301
H     -0.52048668     1.93157031     0.99453439
H      0.56004445    -0.21370822    -0.92735747
H      0.58489550    -0.33362003     0.82227266
H     -1.93393152    -0.18948239     0.85156710
H     -1.94594998    -0.17165131    -0.90218882
H     -0.82682608    -2.43690974     0.81499723
H     -3.50569283    -2.26611164    -0.66956492
H     -2.89880829    -3.68345330     0.19603873
H     -3.29625109    -2.20510574     1.08582032
H      0.23431616    -2.40821518    -1.44204969
H     -0.86978604    -3.77808187    -1.30007586
H     -1.36083826    -2.34033619    -2.20463136
      18
Molecule        275 -1616.65641007   CCCC(C)O
C      0.02186298     1.56857736    -0.00914763
C      0.00120860     0.03814749    -0.00335820
C     -1.41407004    -0.54559284     0.04560638
C     -1.44857553    -2.07795433    -0.02197299
C     -2.86622235    -2.63656333     0.10592973
O     -0.81088753    -2.56515017    -1.20320328
H      1.04600832     1.95361773    -0.04016189
H     -0.50967245     1.96956516    -0.87978756
H     -0.46007698     1.97782045     0.88613240
H      0.50925165    -0.35068017    -0.89218770
H      0.57144698    -0.33362427     0.85842818
H     -1.92279706    -0.21793654     0.96241490
H     -2.00967279    -0.14486536    -0.78980714
H     -0.83403269    -2.47852940     0.79486781
H     -3.51028647    -2.24676486    -0.69285671
H     -2.85341974    -3.72733328     0.03134725
H     -3.31972868    -2.35752411     1.06261739
H     -1.33907027    -2.27511133    -1.95567511
      18
Molecule        276 -1613.46740694   CCOC(C)C
C      0.07015952     1.50737896     0.00747886
C     -0.11140445     0.00147211    -0.09831586
O      0.71736682    -0.47199429    -1.13952336
C      0.77134655    -1.88632851    -1.28272749
C     -0.50071352    -2.44854106    -1.92639158
C      2.01283379    -2.18661681    -2.11629656
H      1.11386277     1.75377350     0.22228809
H     -0.20845439     1.99306785    -0.93213870
H     -0.55688362     1.91321435     0.80718831
H      0.15984159    -0.48690478     0.85353661
H     -1.16973777    -0.23645364    -0.28999007
H      0.89281015    -2.33939532    -0.28320916
H     -0.42088766    -3.53387490    -2.04542542
H     -1.38815643    -2.24716352    -1.31975454
H     -0.65186270    -2.00230757    -2.91479806
H      2.90416781    -1.77694160    -1.63401499
H      2.14543905    -3.26535114    -2.24168219
H      1.92161559    -1.73158116    -3.10782306
      18
Molecule        277 -1609.17210463   COCC(C)C
C     -0.01318134     1.38958523    -0.00498292
O      0.00853638    -0.01568554    -0.01922536
C     -1.28164436    -0.58821400     0.01441030
C     -1.15971602    -2.11085773    -0.02874377
C     -2.53832442    -2.75898810     0.14609559
C     -0.47377386    -2.57646720    -1.31887485
H      1.02326059     1.73557746    -0.03125595
H     -0.54699213     1.80085623    -0.87700893
H     -0.49520713     1.78301733     0.90471586
H     -1.81229876    -0.27346056     0.93009368
H     -1.88094657    -0.23198158    -0.84382317
H     -0.52754567    -2.40025447     0.82143130
H     -3.21110814    -2.48262468    -0.67469351
H     -2.45761672    -3.85038395     0.15113439
H     -3.01320541    -2.45394495     1.08479708
H     -1.08831501    -2.33438513    -2.19492823
H      0.49490682    -2.08667425    -1.44076037
H     -0.31717319    -3.66006002    -1.31261357
      16
Molecule        278 -1424.02041572   COCC(C)O
C     -0.18500352     1.33524773    -0.04582555
O     -0.06457203    -0.06731955    -0.02337354
C      0.69724330    -0.58654660    -1.09840581
C      0.62358932    -2.11105286    -1.00591848
C      1.32425919    -2.65693867     0.24165033
O     -0.73415376    -2.52522423    -1.06570919
H      0.79612115     1.82781016     0.03605987
H     -0.67037941     1.68725255    -0.96924348
H     -0.79834337     1.62616027     0.81052315
H      0.27188108    -0.25338593    -2.05834021
H      1.74053661    -0.23459585    -1.04415487
H      1.10275652    -2.52498624    -1.90149975
H      0.90386587    -2.20489002     1.14472212
H      1.18989428    -3.74004635     0.29723673
H      2.39785873    -2.43950952     0.21891448
H     -1.20494983    -1.96041877    -0.44033332
      12
Molecule        279 -1197.81454731   CC(=O)C(C)=O
C      0.21935502     1.49856608    -0.00095752
C      0.25586112    -0.00860580     0.03560712
O      0.30518785    -0.66609798     1.04912665
C      0.22675521    -0.72454184    -1.33884411
C      0.26313305    -2.23171692    -1.30227044
O      0.17764042    -0.06704363    -2.35236987
H      1.06583342     1.87991788    -0.58089011
H     -0.68122072     1.83895491    -0.52191195
H      0.24435459     1.89293956     1.01493690
H     -0.58391306    -2.61293801    -0.72306356
H      0.23883264    -2.62608318    -2.31818439
H      1.16319788    -2.57225062    -0.78054777
      11
Molecule        281 -1095.78841026   CC(=O)C(N)=O
C      0.01176798     1.47892044     0.00226059
C     -0.00942904    -0.02462919     0.02361619
O     -0.10097642    -0.69614822     1.02651131
C      0.09627627    -0.71052336    -1.36130773
N      0.07054840    -2.05753156    -1.26564306
O      0.18975066    -0.06389333    -2.38726851
H      0.93245473     1.82861583    -0.47546659
H     -0.80783242     1.85122918    -0.62044484
H     -0.06762922     1.86793366     1.01729043
H     -0.00964133    -2.47693701    -0.35342760
H      0.13265426    -2.62357757    -2.09443983
      10
Molecule        282  -976.01693293   NC(=[NH2+])C([O-])=O
N     -0.00560146     1.36431852     0.00796871
C      0.10968593     0.06019909     0.00083755
N      1.20126359    -0.66250490    -0.01385870
H      0.97710188    -1.65982688    -0.01627147
H      2.14818369    -0.31925546    -0.02192775
C     -1.25492654    -0.75249034     0.01148705
O     -2.23638532    -0.00154953     0.02516436
O     -1.06230656    -1.97324845     0.00395157
H      0.74732571     2.03336747     0.00377002
H     -0.98915841     1.64245516     0.01945639
      10
Molecule        283  -994.56987789   NC(=O)C(N)=O
N     -0.04456220     1.29024820     0.00886061
C      0.05734764    -0.05134920     0.00069174
O      1.08648684    -0.70423153    -0.01259086
C     -1.33715382    -0.72157717     0.00997162
N     -1.23523494    -2.06317983     0.00281126
O     -2.36629010    -0.06869537     0.02351635
H      0.77949811     1.86587838     0.00445312
H     -0.96953888     1.69162401     0.01990427
H     -0.31025270    -2.46455900    -0.00763135
H     -2.05928518    -2.63881511     0.00829819
      16
Molecule        284 -1501.61007904   CC(C)C(C)=O
C      0.01258172     1.48245070     0.05889561
C     -0.02412131    -0.05892602    -0.01847183
C     -1.46152079    -0.58514205     0.02020633
C      0.69226505    -0.49384942    -1.30171416
C      2.19171649    -0.71368783    -1.20204225
O      0.09501707    -0.64022247    -2.34367471
H      1.03522717     1.87256487     0.03944419
H     -0.53243016     1.91814123    -0.78449845
H     -0.45868753     1.82658920     0.98448128
H      0.54000256    -0.45322925     0.83672720
H     -2.00863530    -0.25335248    -0.86561858
H     -1.48494357    -1.67901047     0.03261929
H     -1.98156428    -0.22249142     0.91213144
H      2.68146338     0.11147258    -0.67449401
H      2.38432124    -1.62063700    -0.61568779
H      2.62217754    -0.83251661    -2.19711581
      15
Molecule        285 -1396.91702674   CC(C)C(N)=O
C     -0.33270314     1.62338997    -0.18530194
C      0.05209167     0.14276754    -0.03822650
C     -1.18083241    -0.72882108     0.24572368
C      0.71261037    -0.33168709    -1.33738637
N      2.00688501    -0.74881514    -1.22338619
O      0.12073506    -0.33386969    -2.40052733
H      0.54871566     2.25463634    -0.33712332
H     -0.99212300     1.75013840    -1.04808997
H     -0.85393616     1.97588794     0.71001211
H      0.76156259     0.03991202     0.79305318
H     -1.86604356    -0.68747854    -0.60515027
H     -0.90440214    -1.77568273     0.40703974
H     -1.70556450    -0.37371292     1.13798107
H      2.49963974    -0.74877160    -0.34870186
H      2.48303695    -1.06589084    -2.05232279
      14
Molecule        287 -1318.14137053   CC(O)C(C)=O
C      0.10689243     1.46697816    -0.27755239
C      0.07332582    -0.02720967     0.07563913
O      0.70152983    -0.25145584     1.30793723
C     -1.35449574    -0.58077072     0.11427125
C     -2.21608813    -0.45721720    -1.12099747
O     -1.75240628    -1.10619770     1.13322011
H      1.14075769     1.81726529    -0.23145799
H     -0.27682643     1.65635323    -1.28443556
H     -0.47993551     2.04387483     0.44377619
H      0.59781329    -0.58304891    -0.72328460
H      0.04206291    -0.72055336     1.84546698
H     -2.59222303     0.56908756    -1.20279556
H     -1.64381867    -0.66457015    -2.03010439
H     -3.06665128    -1.13585971    -1.04586629
      13
Molecule        288 -1213.20233451   CC(O)C(N)=O
C     -0.01819891     1.60112340     0.01154568
C      0.06835703     0.06796249    -0.00674204
O      0.83528894    -0.39603937     1.07095913
C     -1.32407598    -0.58128692     0.07659511
N     -2.16258820    -0.36547212    -0.96594665
O     -1.63100233    -1.24486416     1.05396585
H      0.99311951     2.01495737     0.02645195
H     -0.53969822     1.99543496    -0.86705174
H     -0.54139764     1.93949679     0.91068675
H      0.53364593    -0.25128987    -0.95425505
H      0.21554549    -0.92519853     1.60260557
H     -1.87131480     0.12780952    -1.79130756
H     -3.07093812    -0.79968187    -0.95520347
      15
Molecule        289 -1388.44376638   CN(C)C(C)=O
C      0.16457390     1.26478245     0.22619540
N      0.00011910    -0.14325549    -0.09133200
C      0.12438135    -1.05164975     1.02910771
C     -0.25349179    -0.50944620    -1.39189945
C     -0.41953224    -1.99600478    -1.68460287
O     -0.34496194     0.31357574    -2.28818044
H      1.15807189     1.45223958     0.65386314
H      0.04864976     1.83734778    -0.69208464
H     -0.58698875     1.58722360     0.95846425
H     -0.62649879    -0.82615301     1.79892290
H     -0.00943296    -2.08557435     0.71854718
H      1.11452120    -0.96074037     1.49673009
H     -1.25820163    -2.43226172    -1.13287936
H     -0.61195631    -2.09014610    -2.75258219
H      0.47997154    -2.56718723    -1.43417305
      14
Molecule        290 -1277.48314950   CN(C)C(N)=O
C      0.15158205     1.42293024     0.02330054
N     -0.03103085    -0.01609754     0.00232798
C     -0.04517469    -0.70527916     1.27608565
C     -0.13019276    -0.65389696    -1.21368205
N     -0.18643400    -2.04813779    -1.15220262
O     -0.21412175    -0.06186999    -2.27720809
H      1.11056859     1.69448411     0.48485385
H      0.13043706     1.78151625    -1.00442234
H     -0.65079790     1.90905856     0.59275803
H     -0.64931424    -1.61285570     1.21481702
H      0.96235728    -0.96973341     1.63370767
H     -0.50086232    -0.05668525     2.03132182
H      0.38810392    -2.51358151    -0.46594405
H     -0.10018759    -2.44411830    -2.07664545
      20
Molecule        291 -1800.63151872   CC(C)C(C)C
C     -0.04725553     1.55108827     0.04925074
C     -0.02604557     0.01524940    -0.00937909
C     -1.46717524    -0.51588013     0.05177977
C      0.74631404    -0.51682000    -1.24538032
C      2.18740552     0.01440610    -1.30656870
C      0.76762808    -2.05265992    -1.30398085
H      0.95347578     1.97970016     0.14339144
H     -0.50823976     1.97067673    -0.85362636
H     -0.63353007     1.89620960     0.90730225
H      0.50409670    -0.34783755     0.88478543
H     -2.02523926    -0.23766397    -0.85094313
H     -1.50810417    -1.60359907     0.14782189
H     -1.99869410    -0.09099829     0.90970877
H      0.21613902    -0.15378090    -2.13954483
H      2.74551071    -0.26378755    -0.40386457
H      2.71893117    -0.41042371    -2.16451916
H      2.22825608     1.10213067    -1.40259065
H      1.22861957    -2.47220164    -0.40108554
H     -0.23306998    -2.48134291    -1.39814063
H      1.35394790    -2.39775584    -2.16201169
      18
Molecule        292 -1616.11173185   CC(C)C(C)O
C     -0.04044328     1.53230625     0.03610531
C      0.06128988     0.00161548    -0.03007773
C      0.73580915    -0.44540325    -1.33543453
C      0.77105717    -0.54283657     1.22420763
C      0.75902228    -2.06837159     1.33670722
O      2.10705165    -0.04000854     1.20199403
H      0.95612753     1.98257282     0.04985464
H     -0.58339899     1.92678960    -0.82875757
H     -0.56745762     1.85781768     0.93987785
H     -0.95752227    -0.40941187    -0.00636348
H      1.77939855    -0.12010454    -1.35782184
H      0.71757830    -1.53243755    -1.45775678
H      0.22317827    -0.00966427    -2.19890471
H      0.23923046    -0.13272804     2.10031231
H      1.22093808    -2.38749782     2.27868430
H     -0.26529263    -2.45582155     1.32599196
H      1.31632242    -2.52985679     0.51707678
H      2.56579347    -0.37827561     1.97669529
      16
Molecule        293 -1432.06508711   CC(O)C(C)O
C      0.10359641     1.50685471     0.18023441
C     -0.03125338    -0.00155917    -0.00967737
O     -1.40356776    -0.39745309    -0.05621405
C      0.68990814    -0.49725569    -1.28247050
C      0.83932750    -2.01601417    -1.30728145
O     -0.00697999    -0.02608296    -2.43766488
H      1.14686738     1.79066928     0.35268377
H     -0.24074295     2.03017279    -0.71877202
H     -0.49141643     1.83935866     1.03513871
H      0.38718752    -0.52333493     0.85947864
H     -1.83968443     0.20989871    -0.66442720
H      1.67919481    -0.02669850    -1.33406429
H      1.26907537    -2.34250464    -2.25816552
H      1.48900181    -2.36142096    -0.49652740
H     -0.13933087    -2.49119941    -1.17662954
H     -0.78335924    -0.58917372    -2.53339465
      18
Molecule        294 -1662.79529879   CC1(C)CCC1
C     -0.35094359     1.59151659    -0.03565215
C      0.04979940     0.12087975     0.01679351
C     -1.16415443    -0.78322194    -0.21197715
C      1.26498555    -0.29689042    -0.87580007
C      1.85438859    -1.08578534     0.32360120
C      0.88249644    -0.32480243     1.26415699
H      0.51296992     2.24487861     0.12728304
H     -0.78620566     1.84966531    -1.00869490
H     -1.09744017     1.82695310     0.73260465
H     -1.61885767    -0.58969367    -1.19057111
H     -0.89082349    -1.84334221    -0.17695020
H     -1.93051929    -0.61243696     0.55311877
H      1.03793495    -0.85793936    -1.78708539
H      1.88432920     0.56359974    -1.14695241
H      1.63258893    -2.15490216     0.27001267
H      2.92352910    -0.97142111     0.51618767
H      1.36569843     0.52575285     1.75469243
H      0.35641248    -0.90767322     2.02590900
      16
Molecule        295 -1478.14875501   CC1(C)CCO1
C     -0.22630654     1.59596350    -0.03560933
C      0.00748311     0.09123056    -0.04978403
C     -1.25754159    -0.69088444     0.27747097
C      0.83458436    -0.44612474    -1.25041772
C      1.90122431    -0.78245655    -0.19280636
O      1.08229712    -0.26708372     0.87332556
H      0.70066074     2.13439294    -0.25265524
H     -0.97600764     1.88053849    -0.78220938
H     -0.58376091     1.91605018     0.94852551
H     -2.04325205    -0.48592897    -0.45812273
H     -1.05837815    -1.76633984     0.28123608
H     -1.63272906    -0.41043773     1.26708406
H      0.39635544    -1.30249438    -1.76645036
H      1.12219638     0.30682786    -1.98665544
H      2.12286769    -1.84906283    -0.06185678
H      2.84960876    -0.23798145    -0.28243256
      16
Molecule        296 -1472.78668660   CC1(C)COC1
C     -0.13901809     1.56136565     0.00279491
C      0.00425196     0.04243529     0.00761157
C     -1.33056005    -0.65265644    -0.25187823
C      1.18288578    -0.51753414    -0.83365938
O      1.80453802    -1.10127212     0.32750653
C      0.80252771    -0.54695716     1.20170256
H      0.82093491     2.05356771     0.18930421
H     -0.51733184     1.91780523    -0.96220695
H     -0.84209925     1.89268342     0.77564960
H     -1.74286883    -0.36162211    -1.22481119
H     -1.21816557    -1.74166255    -0.24662024
H     -2.06785639    -0.38676673     0.51427768
H      0.92037904    -1.27385207    -1.58467803
H      1.82216311     0.24213496    -1.30395469
H      1.22489854     0.19593253     1.89211417
H      0.29051492    -1.32257632     1.78583727
      16
Molecule        297 -1478.99150023   CC1(O)CCC1
C     -0.10089243     1.53840957    -0.02208239
C     -0.00962949     0.01573157    -0.01554561
O     -1.28676518    -0.57079311    -0.18877509
C      1.14623672    -0.54230337    -0.90715777
C      2.01385742    -0.68857190     0.37237966
C      0.72028461    -0.56427427     1.22241708
H      0.87465077     1.99974982     0.16168129
H     -0.45686241     1.90192253    -0.99484423
H     -0.79692282     1.88079251     0.75020820
H     -1.71122421    -0.15093999    -0.94503356
H      0.86069986    -1.51343126    -1.31935446
H      1.52099150     0.09581747    -1.71276047
H      2.59023884    -1.60938133     0.47879927
H      2.69049711     0.15800989     0.51575506
H      0.74844300     0.05392032     2.12348942
H      0.29975137    -1.54124809     1.47234673
      14
Molecule        298 -1287.61805493   CC1(O)COC1
C     -0.12831624     1.54797514    -0.02864303
C     -0.00210632     0.03157037    -0.01510662
O     -1.24578021    -0.60751692    -0.19970398
C      1.19903112    -0.52375932    -0.83081460
O      1.93849845    -0.77792670     0.38085208
C      0.76716631    -0.54716158     1.19029611
H      0.83822811     2.02092384     0.16805119
H     -0.47811266     1.90117513    -1.00717792
H     -0.84139415     1.87896294     0.73300770
H     -1.72632201    -0.14537550    -0.89449635
H      0.94924707    -1.44815240    -1.36803945
H      1.72715893     0.16633287    -1.49973312
H      0.96829281     0.12553258     2.03160456
H      0.32273143    -1.48095168     1.55714440
      16
Molecule        299 -1474.94280913   CC1(C)CC1O
C     -0.08610254     1.55215566    -0.00430994
C     -0.01353636     0.03799103     0.01168558
C     -1.24151264    -0.66228252    -0.53775787
C      1.33937263    -0.61237366    -0.23474634
C      0.71829927    -0.63192485     1.14324773
O      1.24388311     0.18183248     2.15316082
H      0.78388225     1.99598487     0.48262392
H     -0.14202635     1.92704453    -1.03274983
H     -0.97840286     1.90372730     0.52675945
H     -1.40334405    -0.40146528    -1.59037230
H     -1.14647659    -1.75128541    -0.47818548
H     -2.14090120    -0.37337620     0.01871586
H      1.38587982    -1.53673746    -0.80187019
H      2.18771085     0.05013651    -0.37471497
H      0.31431083    -1.58154214     1.49715890
H      2.10550213    -0.17096300     2.39788469
      14
Molecule        300 -1288.24493689   CC1(O)CC1O
C     -0.03337073     1.55005307     0.01905216
C      0.00427929     0.04063436     0.03793516
O     -1.17242335    -0.58795020    -0.40290793
C      1.31084373    -0.69306208    -0.22030882
C      0.67198487    -0.68759859     1.15765956
O      1.23379050     0.07719827     2.18295231
H      0.85253333     1.96847924     0.50009652
H     -0.08097623     1.92606424    -1.01021457
H     -0.91796397     1.90834760     0.55462825
H     -1.25844220    -0.41658524    -1.34747793
H      1.27123940    -1.61425064    -0.79122191
H      2.20528060    -0.09309356    -0.35401752
H      0.18180611    -1.60821206     1.47223000
H      2.05272393    -0.34996219     2.45446660
      18
Molecule        301 -1662.36670983   CC1CC1(C)C
C     -0.06409377     1.52666238    -0.10061463
C      0.04494314     0.02229214     0.02347548
C      1.36300170    -0.69272442    -0.18158202
C      0.71321159    -0.68653937     1.18569592
C      1.36892397     0.10893896     2.29929365
C      0.07444358    -1.97877807     1.66167146
H      0.83900902     2.03604969     0.24680654
H     -0.21732346     1.81707102    -1.14620451
H     -0.90885017     1.91819510     0.47786525
H     -0.82333086    -0.50175835    -0.37099115
H      1.37577236    -1.61744372    -0.74993012
H      2.24690576    -0.07718792    -0.32229659
H      1.85910065     1.01471817     1.93409440
H      0.63629639     0.40858130     3.05869938
H      2.13309960    -0.49531845     2.80273940
H      0.81544355    -2.63645519     2.13240075
H     -0.71081276    -1.78358249     2.40228452
H     -0.37981013    -2.53050435     0.83253371
      16
Molecule        302 -1476.16457007   CC1CC1(C)O
C     -0.06873976     1.52222985    -0.09060263
C      0.02745447     0.02091456     0.06077300
C      1.33146326    -0.72310284    -0.18078620
C      0.72357263    -0.66111125     1.20322979
C      1.40611727     0.10090081     2.31651894
O      0.04319447    -1.81198032     1.64681372
H      0.85349802     2.02556525     0.21496193
H     -0.25438771     1.79264361    -1.13594348
H     -0.88746102     1.93489751     0.50946343
H     -0.85678541    -0.52062087    -0.26423714
H      1.28551798    -1.67127658    -0.70509321
H      2.22255035    -0.13408041    -0.37786517
H      1.89947912     1.00551181     1.95263364
H      0.68237061     0.38557471     3.08720164
H      2.17493830    -0.52184342     2.79128019
H      0.70437243    -2.43936563     1.96073774
      16
Molecule        303 -1480.12038976   CC1OC1(C)C
C     -0.02566681     1.52996963    -0.13741455
C     -0.00195890     0.03908654     0.08552894
O      1.25008603    -0.63910415    -0.08252013
C      0.63589391    -0.65928392     1.21974810
C      1.38730669     0.08028453     2.30568449
C      0.10159932    -2.01548797     1.63311069
H      0.81248008     2.03313938     0.34755696
H      0.02634771     1.74836171    -1.20945521
H     -0.95946697     1.95759654     0.24425524
H     -0.83947008    -0.48458706    -0.38374687
H      1.80347348     1.02220394     1.94648018
H      0.73080985     0.28952106     3.15750725
H      2.21751428    -0.53481917     2.67014692
H      0.91967760    -2.66383188     1.96621241
H     -0.60782202    -1.92061362     2.46263035
H     -0.40257093    -2.50619346     0.79704370
      17
Molecule        304 -1533.60051177   CN1CC1(C)C
C     -0.19619757     1.46625133    -0.04922956
N      0.01739756     0.03323307     0.07137741
C      1.35757129    -0.48304741    -0.19334048
C      0.78992125    -0.52424739     1.18928412
C      1.38825323     0.37252709     2.25853906
C      0.23224705    -1.83027227     1.72207476
H      0.68044154     2.08840036     0.18934488
H     -0.48896987     1.68877358    -1.08080645
H     -1.01968285     1.76999036     0.60573177
H      1.41436909    -1.38190088    -0.80373894
H      2.15200315     0.23955552    -0.38233668
H      1.84582490     1.27509217     1.84852922
H      0.62626974     0.67639830     2.98622586
H      2.16572000    -0.16921486     2.80786391
H      1.02014818    -2.43130296     2.19052548
H     -0.54024010    -1.64461764     2.47768380
H     -0.21934828    -2.41147815     0.91488033
      13
Molecule        305 -1245.41867065   CC1CC(=N)O1
C     -0.40673528     1.51255217     0.01649519
C      0.08732885     0.08408953    -0.00701547
C      0.88891831    -0.40061208    -1.23639483
C      2.02230440    -0.54798265    -0.24401116
N      3.21258253    -0.93584889    -0.31119875
O      1.28403510    -0.09939006     0.83148578
H      0.37728748     2.20124001    -0.31295380
H     -1.26954729     1.62332828    -0.64888878
H     -0.71525671     1.79776783     1.02654741
H     -0.68790729    -0.61397248     0.32354441
H      0.55773211    -1.33239955    -1.69707499
H      1.05719859     0.35002364    -2.01131342
H      3.66593150    -0.89450173     0.60328895
      14
Molecule        306 -1363.07606858   CC1CC(=O)C1
C     -0.46025810     1.46044029    -0.06696724
C      0.10687918     0.05191189     0.03174253
C      1.33502931    -0.29765703    -0.87076557
C      2.01971622    -0.88250917     0.37451228
O      2.97578305    -1.58125605     0.54523618
C      0.94243353    -0.30326651     1.30483657
H      0.32548332     2.21149312     0.07675789
H     -0.91486926     1.63842620    -1.04737471
H     -1.22902926     1.63393773     0.69358429
H     -0.68937260    -0.68411723    -0.11384251
H      1.18917121    -0.98212471    -1.71034129
H      1.86346261     0.59093068    -1.23639443
H      1.30894502     0.58301122     1.83652861
H      0.51294120    -0.99177917     2.03705525
      13
Molecule        307 -1258.78022978   CC1CC(=O)N1
C     -0.06495272     1.58660315     0.01950975
C      0.01109873     0.06787876    -0.01508968
C      0.71813522    -0.58922713    -1.24040598
C      1.72746195    -1.16314710    -0.21511085
O      2.69226945    -1.87775349    -0.25105153
N      1.07083866    -0.53018965     0.81315785
H      0.90929322     2.02921292    -0.21080858
H     -0.79437461     1.94956214    -0.71198942
H     -0.37738274     1.94449232     1.00640997
H     -0.97352032    -0.36925388     0.19022128
H      0.14226343    -1.34787434    -1.77295391
H      1.15284407     0.11254535    -1.95515151
H      1.21301472    -0.55980372     1.81236942
      12
Molecule        308 -1196.64988974   CC1CC(=O)O1
C     -0.35827961     1.52849267     0.02739263
C      0.06993391     0.07941633    -0.01578543
C      0.86372277    -0.41793639    -1.23989348
C      1.98795624    -0.62302985    -0.22373133
O      3.10892959    -1.01670307    -0.21310413
O      1.24759709    -0.16997459     0.83781982
H      0.46026667     2.18615956    -0.28081435
H     -1.20708928     1.69004872    -0.64515378
H     -0.66456270     1.80993254     1.03886839
H     -0.73613569    -0.59049476     0.29574388
H      0.51353135    -1.33578599    -1.71446349
H      1.08081354     0.33142605    -2.00369042
      13
Molecule        309 -1231.67746830   CN1CC(=O)C1
C     -0.04558692     1.51211839     0.11186701
N     -0.00517702     0.06654278     0.05713874
C     -1.24069014    -0.67209400     0.40426800
C     -0.36955543    -1.61841271     1.24404813
O     -0.53145873    -2.66876235     1.78563707
C      0.80310730    -0.64041757     1.07667751
H      0.94821662     1.91930890    -0.09887525
H     -0.73115675     1.89328196    -0.65139598
H     -0.37492480     1.90236549     1.09449855
H     -1.94562857    -0.11182654     1.04253535
H     -1.79049908    -1.09985641    -0.44076827
H      1.75888237    -1.04484496     0.72697860
H      0.97552184    -0.06655228     2.00359441
      12
Molecule        310 -1175.46266003   OC1CC(=O)C1
O      0.28669769     1.26651329    -0.42010429
C      0.00169344    -0.03356196     0.03594530
C      0.12663879    -0.30483491     1.57230223
C     -1.30976398    -0.85064723     1.52412914
O     -1.97020945    -1.51450166     2.26843794
C     -1.52292089    -0.30938763     0.10332392
H      1.24080891     1.39237255    -0.40503437
H      0.52960890    -0.79479274    -0.55298916
H      0.90274700    -0.98356818     1.93405277
H      0.17401263     0.63609258     2.13183846
H     -2.08066800     0.63361047     0.11544972
H     -1.97202925    -0.98327977    -0.62889236
      18
Molecule        311 -1663.54015253   CC1CC(C)C1
C     -0.08931569     1.58672799     0.01467608
C      0.04900343     0.07248144     0.01784368
C      1.11937309    -0.59453598    -0.89165456
C      1.40032778    -1.61786805     0.24485034
C      2.83012324    -2.06513901     0.50507966
C      0.72281384    -0.62628715     1.23254005
H      0.87700018     2.06911747     0.20219192
H     -0.46169083     1.95196308    -0.94933372
H     -0.78616751     1.92594317     0.78972916
H     -0.92766831    -0.38839127    -0.17138008
H      0.80486707    -0.97691000    -1.86670152
H      1.97775171     0.07163333    -1.04093016
H      0.75684098    -2.49551622     0.11160190
H      3.49219826    -1.20221307     0.64162124
H      2.89764333    -2.68218312     1.40844723
H      3.22230303    -2.65610686    -0.33058065
H      1.46595003     0.03065664     1.70057059
H      0.07982903    -1.03495677     2.01701455
      16
Molecule        312 -1479.24689658   CC1CC(C)O1
C      0.21833826     1.53780225     0.07725893
C     -0.00794959     0.04627590    -0.05663456
C      0.59190079    -0.69940442    -1.26852233
C      1.24841549    -1.60668567    -0.20533788
C      2.75114591    -1.79454142    -0.22251332
O      0.80855145    -0.72606075     0.85822466
H      1.26989511     1.78722997    -0.09487289
H     -0.39529932     2.08482847    -0.64723858
H     -0.05487434     1.87774148     1.08138182
H     -1.07217058    -0.18766731     0.09641468
H     -0.10920786    -1.17014563    -1.95937745
H      1.31196826    -0.10122517    -1.83406195
H      0.74852362    -2.58310201    -0.11908477
H      3.26080215    -0.83215148    -0.33054786
H      3.08944163    -2.25911355     0.70925693
H      3.04650550    -2.44349398    -1.05456383
      16
Molecule        313 -1476.94519185   CC1CC(O)C1
C     -0.00545327     1.55859692     0.00132625
C      0.06925905     0.04012665     0.02945332
C      1.11638210    -0.68023330    -0.86899876
C      1.34695337    -1.68649530     0.27407949
O      2.69295449    -2.06832402     0.44198152
C      0.71868176    -0.66113436     1.25797323
H      0.98012896     2.00260908     0.18108315
H     -0.36266119     1.92190854    -0.96900947
H     -0.68781010     1.93853496     0.77014292
H     -0.92559432    -0.38203674    -0.15241875
H      0.80254617    -1.06310063    -1.84280250
H      2.01343425    -0.06557439    -0.99718470
H      0.69647887    -2.56639845     0.16067177
H      2.74214141    -2.68641186     1.17814380
H      1.50804658    -0.03895169     1.69302660
H      0.06719483    -1.02889338     2.05543559
      15
Molecule        314 -1347.38017423   CN1CC(O)C1
C      0.01663721     1.45539395    -0.03981093
N      0.00654813     0.01998214     0.12033869
C     -1.24664774    -0.64703069     0.52969093
C     -0.38690601    -1.66511832     1.32456903
O     -0.08868296    -2.85871104     0.64123604
C      0.71921540    -0.57848393     1.26790952
H      1.03311386     1.79921399    -0.25936562
H     -0.62332147     1.74145717    -0.88139401
H     -0.34003767     1.99318848     0.86006372
H     -1.87557377    -0.02820818     1.19247778
H     -1.86158796    -1.04033621    -0.28754712
H     -0.74742397    -1.95567433     2.31160192
H      0.23155699    -2.61239351    -0.23442614
H      1.74237324    -0.91467116     1.06580820
H      0.71793776     0.06222370     2.16639034
      14
Molecule        315 -1290.15507572   OC1CC(O)C1
O      0.68064748     0.88250177    -0.75394030
C      0.04913469    -0.14297856    -0.03186671
C      0.13193122    -0.17367855     1.51892251
C     -1.31425413    -0.74055458     1.51960123
O     -2.21276508    -0.38570569     2.53870310
C     -1.49950015    -0.18020970     0.08278451
H      0.37238143     1.72593186    -0.40646675
H      0.42971635    -1.07462987    -0.45997962
H      0.92938255    -0.74332453     2.00028579
H      0.13693361     0.84971024     1.91753394
H     -1.30309392    -1.83413293     1.51191172
H     -2.25355693     0.57544331     2.57955382
H     -1.90010058     0.84157270     0.12426634
H     -2.07551502    -0.75535033    -0.64492140
      16
Molecule        316 -1508.15061023   CC12CC(C1)C2
C     -0.01777984     1.48095457     0.01169773
C      0.00179308    -0.02486574     0.00066158
C      0.62602261    -0.96034790    -1.08410509
C      0.02606769    -1.91251369    -0.01294329
C      0.64206286    -0.97565071     1.06254490
C     -1.22542103    -0.99207124     0.00280381
H      0.99931896     1.88848173     0.00577789
H     -0.54163764     1.87510240    -0.86628330
H     -0.52636041     1.86199039     0.90429798
H      0.14470382    -0.95834288    -2.06700620
H      1.71657482    -0.94458329    -1.17453294
H      0.04004104    -3.00280022    -0.02070496
H      1.73381256    -0.96108086     1.13670114
H      0.17578842    -0.98780956     2.05254610
H     -1.83546343    -1.00528754     0.91119193
H     -1.84938578    -0.99273720    -0.89637279
      14
Molecule        317 -1315.34958090   CC12CC(C1)O2
C     -0.06984804     1.44284969     0.00981171
C      0.07635777    -0.04631184    -0.00230487
C      0.62595325    -0.98605099    -1.11273626
C     -0.03934766    -1.83809586    -0.01038770
C      0.67451156    -0.99903942     1.07135500
O     -1.16386376    -0.87640931     0.02033758
H      0.91495095     1.92027227    -0.00919550
H     -0.63547387     1.77997492    -0.86405525
H     -0.59606283     1.76938468     0.91186633
H      0.08402703    -0.94711105    -2.05883668
H      1.70981601    -1.05520045    -1.24037761
H     -0.28847893    -2.89885358    -0.01115830
H      1.76295767    -1.06941445     1.14986783
H      0.17517916    -0.97149211     2.04100178
      15
Molecule        318 -1372.82631071   CC12CN(C1)C2
C     -0.02334589     1.51525150     0.01903682
C     -0.00603186     0.00683391     0.01404737
C      0.55329725    -0.96813537    -1.05209093
N      0.01661321    -1.94536372     0.00722337
C      0.65149671    -0.97409735     1.01682422
C     -1.18930173    -0.99224067     0.06743006
H      0.99333338     1.92056168    -0.02806894
H     -0.58031042     1.90517792    -0.83994095
H     -0.49655146     1.90037428     0.92888904
H      0.03305617    -1.03719818    -2.01230767
H      1.63817281    -1.02142689    -1.18473743
H      1.74408726    -1.02789741     1.04583984
H      0.22436081    -1.04894681     2.02151172
H     -1.75951882    -1.06850460     0.99833957
H     -1.84502337    -1.06288129    -0.80579069
      14
Molecule        319 -1323.42939282   OC12CC(C1)C2
O     -0.07246672     1.34926068     0.00925989
C      0.02137792    -0.02949363     0.00174629
C      0.66049802    -0.96999021     1.07447562
C      0.03136185    -1.89249145    -0.00753918
C     -1.21440360    -0.95784861     0.00631549
C      0.64445291    -0.95928916    -1.08958783
H      0.81862575     1.71505553     0.00442945
H      1.75261824    -0.97193450     1.14360457
H      0.18997573    -0.97587315     2.06108732
H      0.03183964    -2.97948796    -0.01291798
H     -1.81980445    -0.95934145     0.91640651
H     -1.83322464    -0.95038567    -0.89467433
H      0.15935519    -0.95545151    -2.06912557
H      1.73542780    -0.96046854    -1.17491679
      13
Molecule        320 -1189.56530783   OC12CN(C1)C2
O     -0.07662090     1.38502646     0.00617583
C      0.01683343     0.00506711    -0.01043870
C      0.67351729    -0.97598791     0.99652148
N      0.01745533    -1.91368331    -0.02703772
C     -1.18203484    -0.94988201     0.04159701
C      0.56835486    -0.95793011    -1.09493759
H      0.81188009     1.75582394    -0.03522832
H      1.76441957    -1.05174762     1.01659574
H      0.24307473    -1.05300936     1.99808626
H     -1.74500889    -1.02135877     0.97535969
H     -1.83589383    -1.00575337    -0.83207777
H      0.03955699    -1.01806182    -2.04945412
H      1.65167651    -1.03238878    -1.22563351
       8
Molecule        321  -926.45623506   O=C(C#C)C#C
O      0.00308197    -0.07659124     0.00284131
C     -0.01341724     1.13744774     0.00668574
C      1.19483426     1.93610794     0.00044973
C      2.20300497     2.59323400    -0.00477346
C     -1.24292918     1.90291981     0.01770199
C     -2.26858023     2.53236901     0.02686118
H      3.09735343     3.16795749    -0.00939499
H     -3.17814653     3.08265235     0.03492273
       7
Molecule        322  -837.84938800   O=C(C#C)C#N
O     -0.02583999    -0.07605588     0.00332191
C      0.00077905     1.13121415     0.00632532
C      1.20035686     1.92544404     0.00009994
C      2.20041064     2.59454014    -0.00502006
C     -1.24355546     1.92074667     0.01788343
N     -2.22386477     2.53362021     0.02695775
H      3.08770277     3.18129868    -0.00937146
       6
Molecule        323  -745.55780534   O=C(C#N)C#N
O      0.00293553    -0.06519702     0.00277240
C     -0.01338257     1.13617766     0.00668386
C      1.20435519     1.94847013     0.00058799
N      2.16985353     2.58426972    -0.00427053
C     -1.25273212     1.91504083     0.01793366
N     -2.23514316     2.52433657     0.02682625
       8
Molecule        324  -896.93191455   O=CC(=O)C#C
O     -0.09586243     0.01863152     0.00040782
C     -0.00837612     1.21242759     0.00630875
C      1.36715896     1.92897650    -0.00063116
O      2.40064454     1.30661605    -0.01219220
C      1.28274518     3.37311919     0.00788178
C      1.15595905     4.57089501     0.01541524
H     -0.88964242     1.88890644     0.01693809
H      1.06665885     5.63087149     0.02219110
       7
Molecule        325  -806.96274443   O=CC(=O)C#N
O     -0.07785845     0.00619140     0.00123993
C     -0.01684095     1.19986045     0.00689372
C      1.35358973     1.92440990    -0.00055120
O      2.40141422     1.34161084    -0.01207399
C      1.25517328     3.39469734     0.00786181
N      1.11410537     4.54275218     0.01494004
H     -0.90359424     1.86625304     0.01760723
      12
Molecule        327 -1232.52021352   CC(C#C)C#C
C     -0.01523356     1.54741734     0.01686845
C     -0.02475150    -0.00112154    -0.04339701
C     -1.39439521    -0.52462645     0.00681942
C     -2.52414219    -0.92771459     0.06473625
C      0.69395049    -0.48949326    -1.22554103
C      1.30047063    -0.86340379    -2.19222679
H      1.01434519     1.91330585     0.01901374
H     -0.53372812     1.96252409    -0.84994756
H     -0.51989266     1.88750361     0.92437714
H      0.50619328    -0.37094906     0.84579724
H     -3.51929119    -1.29549288     0.10984359
H      1.82969783    -1.20574161    -3.04682452
      11
Molecule        328 -1149.65821564   CC(C#C)C#N
C     -0.00662914     1.55339313     0.01165127
C     -0.02568626     0.00495651    -0.03170107
C     -1.38874852    -0.52822676     0.00168928
C     -2.51538503    -0.93900664     0.04607108
C      0.70324443    -0.48779821    -1.21343984
N      1.29411523    -0.85377326    -2.13576183
H      1.02359077     1.91643472     0.01592750
H     -0.52398211     1.96416806    -0.85737849
H     -0.51276309     1.89519037     0.91677254
H      0.51548679    -0.36957669     0.84798809
H     -3.50903655    -1.31329013     0.08000769
      10
Molecule        329 -1064.48133534   CC(C#N)C#N
C     -0.01799589     1.55317232     0.00864997
C     -0.01782321     0.00450261     0.03705540
C      0.71910704    -0.50784083     1.20179704
N      1.32551753    -0.88184034     2.10996434
C     -1.38748463    -0.52989900     0.01202382
N     -2.47225779    -0.92160875    -0.03496524
H      1.01090312     1.91748186    -0.00923096
H     -0.53957649     1.90124780    -0.88492231
H     -0.52083842     1.95112259     0.89159467
H      0.49300787    -0.36741779    -0.86051826
      10
Molecule        330 -1024.26488098   NC(C#C)C#N
N     -0.02821609     1.49202627     0.06698004
C     -0.02653946     0.02764617    -0.02212095
C     -1.38368604    -0.50475544     0.11364812
C     -2.49722583    -0.93823579     0.21826063
C      0.60106644    -0.48915607    -1.26696165
N      1.12367574    -0.83319763    -2.23864053
H      0.92005820     1.83751449    -0.05303784
H     -0.58361486     1.87628924    -0.69217746
H      0.57974468    -0.34762473     0.81353064
H     -3.48265722    -1.32359897     0.31350712
       9
Molecule        331  -938.24902052   NC(C#N)C#N
N     -0.04402903     1.48690146     0.06458081
C     -0.01697675     0.02974588    -0.02716606
C     -1.38044944    -0.51065668     0.12140482
N     -2.44847493    -0.93073610     0.24017721
C      0.60245932    -0.49967612    -1.26743080
N      1.12711833    -0.84485408    -2.23689015
H      0.90523311     1.84573960     0.02802834
H     -0.54876812     1.87885219    -0.72495699
H      0.57384973    -0.34870815     0.81688689
      10
Molecule        332 -1042.17274621   OC(C#C)C#C
O     -0.05586285     1.44524500     0.01036493
C      0.04391537     0.02492214     0.00177300
C      0.69367317    -0.47709386    -1.21834728
C      1.23006819    -0.85796638    -2.22320199
C      0.71679621    -0.49012139     1.20379632
C      1.27223273    -0.88171971     2.19407787
H      0.84283087     1.79535517     0.00367864
H     -0.99789769    -0.31997583     0.00986320
H      1.69973386    -1.20058317    -3.11217660
H      1.75870128    -1.23379494     3.07022813
       9
Molecule        333  -957.84488621   OC(C#C)C#N
O     -0.05251696     1.44478012     0.02860641
C      0.03714857     0.03434591    -0.00578184
C      0.69353380    -0.47719376    -1.21300763
C      1.23904335    -0.86248319    -2.21030689
C      0.71132242    -0.49421429     1.20667376
N      1.23632061    -0.88007581     2.16012337
H      0.83671509     1.80323222    -0.08037917
H     -1.00089250    -0.31927721     0.01964567
H      1.71781057    -1.21113921    -3.09288907
       8
Molecule        334  -870.83254071   OC(C#N)C#N
O     -0.04620593     1.43962356     0.01025273
C      0.03760755     0.03758999     0.00191279
C      0.69185038    -0.48424123    -1.21907633
N      1.19958306    -0.85570607    -2.18688145
C      0.71496113    -0.49727637     1.20452034
N      1.24101968    -0.87907682     2.15841560
H      0.84664754     1.80730874     0.00372451
H     -0.99735168    -0.32424583     0.00983540
      12
Molecule        335 -1209.86963172   CC(C=O)C#C
C      0.03783324     1.51565432     0.01263792
C     -0.03207925    -0.03071129    -0.02385863
C      0.71275404    -0.58169833     1.19758466
O      1.81002699    -1.06614401     1.15240965
C     -1.40729107    -0.51463267    -0.01929474
C     -2.53788578    -0.92008479     0.03025209
H      1.07908565     1.84544081    -0.03380129
H     -0.50571029     1.93479757    -0.83707083
H     -0.41507172     1.90343798     0.92985681
H      0.49911245    -0.39693411    -0.90909531
H      0.15461042    -0.46886762     2.15355158
H     -3.53622481    -1.28185328     0.05370660
      11
Molecule        336 -1126.23454218   CC(C=O)C#N
C      0.03979913     1.49808445     0.00912823
C     -0.04005276    -0.04857137    -0.01493553
C      0.71420595    -0.60164151     1.20485638
O      1.85324802    -0.97097444     1.15067607
C     -1.42683435    -0.51165206    -0.00607620
N     -2.52076809    -0.88245974     0.03192533
H      1.08651593     1.80657612    -0.03931846
H     -0.49576189     1.91712316    -0.84520102
H     -0.40633690     1.89830298     0.92366301
H      0.46505214    -0.43000678    -0.90770065
H      0.13481905    -0.58976988     2.15250566
      10
Molecule        337 -1022.31960163   OC(C=O)C#C
O      0.01714224     1.50953982     0.09553251
C      0.01880047     0.11005939     0.08041032
C      0.68371596    -0.41033311    -1.20115740
O      1.14045954     0.35117076    -2.01333735
C      0.71631936    -0.48877703     1.22408873
C      1.30550511    -1.00318443     2.13608685
H      0.53926489     1.77518698    -0.67920603
H     -1.01961245    -0.26576084     0.07055085
H      0.72397267    -1.50945850    -1.31869762
H      1.81654115    -1.44470188     2.95631538
       9
Molecule        338  -937.32971914   OC(C=O)C#N
O      0.04942518     1.47661444     0.12903546
C      0.01589741     0.08774244     0.06682473
C      0.68186724    -0.42179689    -1.22477344
O      1.14871018     0.36025176    -2.00805724
C      0.69188291    -0.55394112     1.21437479
N      1.22651574    -1.08173029     2.09190506
H      0.59684492     1.75961589    -0.62283652
H     -1.02559305    -0.27546200     0.05826660
H      0.69975077    -1.51626028    -1.37550851
      12
Molecule        339 -1183.36739681   CC(C=O)C=O
C     -0.01877021     1.48421040     0.00221060
C      0.01619481    -0.06279128    -0.01981928
C      0.76434693    -0.55327181     1.21094599
O      1.80947797    -1.14526953     1.17999269
C     -1.41283370    -0.58515612    -0.01556175
O     -1.91440932    -1.20012002    -0.91776782
H      0.99741985     1.88684031    -0.00474856
H     -0.54835107     1.86434417    -0.87519964
H     -0.52795997     1.85886007     0.89674645
H      0.52420248    -0.43484090    -0.91191220
H      0.27394088    -0.29673380     2.17905447
H     -1.99250747    -0.32965646     0.90217424
      12
Molecule        340 -1146.11843473   CN(C=N)C=O
C     -0.01937236     1.49528710     0.02367442
N     -0.00025399     0.03577783     0.01841387
C      0.05018413    -0.65056439     1.22049649
N      0.08028316    -0.03726624     2.33254899
C     -0.03243825    -0.65747891    -1.17562495
O     -0.07841105    -0.15200019    -2.27060900
H      0.87693957     1.87682409     0.51791867
H     -0.05788596     1.82455682    -1.01314380
H     -0.89101443     1.85365421     0.57602551
H      0.05986052    -1.73737077     1.08383840
H      0.11561847    -0.70184095     3.10281674
H     -0.01384793    -1.75160217    -1.01568657
      11
Molecule        341 -1092.60379970   CN(C=O)C=O
C     -0.01607989     1.48748395     0.00173549
N      0.00224173     0.02609178     0.00974616
C     -0.08402984    -0.67546402     1.20391035
O     -0.17757175    -0.16837151     2.29271481
C      0.10714050    -0.65395367    -1.19276748
O      0.18576859    -0.11013681    -2.26512162
H      0.90406960     1.86821566    -0.44656111
H     -0.86218508     1.84522756    -0.58878028
H     -0.10352141     1.81991400     1.03453615
H     -0.05700291    -1.76801307     1.04300874
H      0.11071627    -1.75099277    -1.05957276
      10
Molecule        342  -997.11191875   OC(C=O)C=O
O      0.00804460     1.49300925     0.14693325
C      0.01063516     0.11261309     0.08494506
C      0.68573600    -0.39002609    -1.18445437
O      1.15998055     0.38466618    -1.97673495
C      0.67234670    -0.55035814     1.30730476
O      1.25455729     0.05008951     2.16289994
H      0.50928441     1.79823663    -0.62602875
H     -1.01884262    -0.30026334     0.06414005
H      0.71697218    -1.48605470    -1.33866317
H      0.54258283    -1.65714050     1.33582558
      11
Molecule        343 -1070.54997941   CN=C(N)C#N
C      0.03833325     1.43293917     0.01006169
N      0.04125259    -0.01844114     0.01950470
C     -1.08918434    -0.60616891    -0.00492440
N     -2.34766022    -0.04337318    -0.07978452
C     -1.10078090    -2.05881135    -0.00379135
N     -1.14998084    -3.21334859     0.00610477
H      1.06749899     1.79583480     0.03231604
H     -0.44773709     1.83772532    -0.89058683
H     -0.48211517     1.85482071     0.88557506
H     -2.43849557     0.92602515     0.17863749
H     -3.13838026    -0.62482615     0.14737823
      12
Molecule        344 -1136.24582825   CN=C(N)C=O
C      0.20498344     1.59339178     0.07368250
N      0.27923670     0.15910077     0.27548469
C      0.48793247    -0.56924133    -0.75751098
N      0.68807850    -0.19987230    -2.05797142
C      0.55190238    -2.04744235    -0.52329059
O      0.68756604    -2.85104549    -1.41503363
H      1.12214274     1.99266902    -0.38697030
H     -0.63721229     1.87641845    -0.57910168
H      0.06058184     2.09393213     1.03360654
H      0.39845382     0.70866080    -2.37581311
H      0.67484191    -0.95367438    -2.72926698
H      0.45182111    -2.32376184     0.54249487
      12
Molecule        345 -1215.68789952   CCC(=O)C#C
C     -0.05024198     1.53147430     0.07539127
C      0.03347125     0.01314810    -0.05325725
C      0.75387846    -0.44398659    -1.31010152
O      1.21611017     0.31933581    -2.12965861
C      0.85790123    -1.88729101    -1.47454024
C      0.93468745    -3.08262359    -1.59429583
H      0.94733296     1.97716810     0.09879023
H     -0.58111758     1.96688732    -0.77485629
H     -0.57637632     1.80911568     0.99266035
H      0.54953323    -0.43967044     0.80437125
H     -0.96275852    -0.44988330    -0.05879362
H      1.01223004    -4.13569184    -1.71721352
      11
Molecule        346 -1128.85251169   CCC(=O)C#N
C      0.05370263     1.53861967     0.00932288
C     -0.05656080     0.01653022     0.00287888
C     -1.48459487    -0.47590578     0.01374902
O     -2.46510382     0.22330988     0.02671945
C     -1.62707643    -1.95188453     0.00728642
N     -1.72373181    -3.10412861     0.00216072
H      1.10360872     1.84112908     0.00114724
H     -0.43881140     1.97000141    -0.86549361
H     -0.42260790     1.96135682     0.89722930
H      0.43442538    -0.42793527    -0.87435502
H      0.45047535    -0.43640405     0.86656262
      11
Molecule        347 -1072.93137785   CNC(=N)C#N
C     -0.00673203     1.44719463    -0.02388042
N      0.00326288     0.00028657     0.07407770
C      0.64962541    -0.62474110     1.09694634
N      1.19641619     0.01884334     2.06048991
C      0.64225996    -2.07809853     1.00163294
N      0.66495391    -3.23338164     0.95773663
H      1.00109205     1.85270746    -0.17416313
H     -0.64285292     1.73677264    -0.86181975
H     -0.40405799     1.87915029     0.89829331
H     -0.25560557    -0.54800494    -0.72741678
H      1.59417938    -0.61574196     2.74764039
      11
Molecule        348 -1106.78300366   CNC(=O)C#C
C      0.03045664     1.45526550     0.07776260
N      0.16747229     0.01510277    -0.01055122
C      0.41240036    -0.62671720    -1.18895343
O      0.53841953    -0.06937052    -2.26417290
C      0.51229433    -2.07524040    -1.04276606
C      0.60038168    -3.27119840    -0.95670944
H      0.79257958     1.88683330     0.73588807
H      0.15845551     1.85719513    -0.92764668
H     -0.95930248     1.73739794     0.45321404
H      0.08092192    -0.54559405     0.82121485
H      0.68094202    -4.32920284    -0.89691673
      10
Molecule        349 -1038.41396449   COC(=O)C#C
C     -0.03152902     1.38385898     0.03692866
O      0.01596727    -0.04971195    -0.02269919
C      0.63600102    -0.55050017    -1.10479971
O      1.12922037     0.11179670    -1.98325468
C      0.63327295    -1.99716171    -1.07596710
C      0.66150715    -3.19774390    -1.10579681
H      0.97835132     1.80101880     0.05218032
H     -0.56658470     1.78639415    -0.82666239
H     -0.55906936     1.62034927     0.96038212
H      0.68619141    -4.26002006    -1.13160394
       9
Molecule        350  -950.63229238   COC(=O)C#N
C     -0.03316038     1.38683735     0.04285694
O      0.02592353    -0.05135993    -0.03484439
C      0.63803228    -0.53407985    -1.11408590
O      1.13318947     0.09816440    -2.00581726
C      0.63296188    -2.00237596    -1.07844058
N      0.65915270    -3.15643924    -1.10397125
H      0.97558201     1.80467177     0.06805522
H     -0.56889767     1.78948452    -0.81938658
H     -0.56594540     1.60356855     0.96707502
      10
Molecule        351 -1022.16962686   OCC(=O)C#C
O      0.02732637     1.41019045     0.00966277
C     -0.02547409     0.01161015     0.00242752
C     -1.47882335    -0.44351756     0.01371771
O     -2.42029826     0.31059014     0.02667798
C     -1.63636796    -1.89152678     0.00743529
C     -1.75870794    -3.08885965     0.00232836
H      0.95169994     1.67487325     0.00079305
H      0.44785530    -0.43835564    -0.88791829
H      0.46462451    -0.44810561     0.87862779
H     -1.88290338    -4.14473627    -0.00206941
       9
Molecule        352  -934.84101659   OCC(=O)C#N
O      0.02286773     1.41379627     0.00927859
C     -0.01954780     0.01905089     0.00258563
C     -1.46568585    -0.43577730     0.01356253
O     -2.42786773     0.28019018     0.02611061
C     -1.60723731    -1.91164405     0.00739858
N     -1.70571129    -3.06360230     0.00255331
H      0.94414420     1.69001616     0.00198810
H      0.45232134    -0.43529461    -0.88724868
H      0.46852287    -0.44425569     0.87896593
      12
Molecule        353 -1189.36889737   CCC(=O)C=O
C      0.09875215     1.44992949    -0.16255861
C      0.36384176    -0.03610469     0.06003135
C      0.52242892    -0.40667634     1.51426336
O      0.45372782     0.36696041     2.44159716
C      0.79226205    -1.88497357     1.83486818
O      0.88129464    -2.74402447     0.99796989
H      0.91769611     2.05741220     0.23158759
H     -0.00902944     1.66541835    -1.22864651
H     -0.81494992     1.76568446     0.34783600
H     -0.43731019    -0.66407415    -0.35273335
H      1.26632366    -0.37697982    -0.46525401
H      0.89629121    -2.07435800     2.92453528
      12
Molecule        354 -1132.49269412   CNC(=N)C=O
C      0.01449005     1.44377324    -0.00988298
N     -0.07056322    -0.00134673     0.06216534
C     -1.28169187    -0.63313268     0.04279280
N     -2.39547387    -0.00609943     0.08935594
C     -1.18447411    -2.14279269     0.00024303
O     -2.15127922    -2.85709130    -0.00385594
H      1.05272647     1.75000365     0.13282396
H     -0.35087699     1.83227885    -0.96949628
H     -0.60404730     1.88189082     0.77735233
H      0.73725821    -0.53457644    -0.21376514
H     -3.14861643    -0.69622519     0.11377012
H     -0.15271765    -2.56392684    -0.02741747
      11
Molecule        355 -1077.78955616   CNC(=O)C=O
C      0.03166965     1.45173924    -0.03520291
N     -0.09703535     0.00969792    -0.12171399
C     -1.24941938    -0.64416583     0.19281998
O     -2.27469288    -0.11947803     0.57106962
C     -1.11879405    -2.16725143     0.01515969
O     -2.01815170    -2.92434334     0.23877392
H      0.81457863     1.73702475     0.67548001
H      0.26714233     1.88732986    -1.01205850
H     -0.92634719     1.84188827     0.31035920
H      0.69770779    -0.52940755    -0.42626644
H     -0.12224626    -2.52732317    -0.33919985
      10
Molecule        356 -1010.44963251   COC(=O)C=O
C     -0.04218365     1.37508446     0.05958278
O      0.03052709    -0.05538713    -0.04893016
C      0.65556491    -0.51856407    -1.14318058
O      1.14346880     0.15025795    -2.01140266
C      0.64739578    -2.05460517    -1.10783167
O      1.14611970    -2.71029245    -1.97697160
H      0.96232611     1.80437990     0.08495798
H     -0.58337200     1.79241454    -0.79301775
H     -0.57197919     1.57728715     0.98955151
H      0.14694181    -2.49161735    -0.22071424
      10
Molecule        357  -990.64292363   OCC(=O)C=O
O      0.03187112     1.42105661     0.00927160
C     -0.02395421     0.02552322     0.00241067
C     -1.47101225    -0.43260351     0.01375372
O     -2.42057007     0.30120578     0.02663290
C     -1.64520429    -1.97042026     0.00734468
O     -2.72242545    -2.49660890     0.01473939
H      0.95571989     1.68844617     0.00122881
H      0.45580768    -0.42681818    -0.88659089
H      0.47256938    -0.43614435     0.87731332
H     -0.70027793    -2.56184944    -0.00470632
      16
Molecule        358 -1502.61158415   CCC(=O)CC
C     -0.06912093     1.54241933     0.10830760
C      0.02754835     0.02611938    -0.04040661
C      0.75004117    -0.41860457    -1.30756206
O      1.19453204     0.37838821    -2.10267829
C      0.88134711    -1.92335536    -1.51718657
C      1.61358740    -2.30016559    -2.80266910
H      0.92508604     1.99572006     0.13149578
H     -0.60498506     1.98327839    -0.73606273
H     -0.59392188     1.80890385     1.03003157
H      0.54555841    -0.42452437     0.81761479
H     -0.96911007    -0.43679521    -0.04173441
H      1.38587450    -2.34276126    -0.63561541
H     -0.12889013    -2.35525446    -1.49479253
H      1.09542273    -1.89995286    -3.67777131
H      2.62538916    -1.88704447    -2.81003540
H      1.68134279    -3.38678418    -2.90598671
      14
Molecule        359 -1309.05440590   CCC(=O)CO
C     -0.00939440     1.51518765     0.10046744
C     -0.02928706     0.00147877    -0.10060086
C      0.70208973    -0.44651131    -1.36148265
O      1.07869494     0.32457055    -2.20763994
C      0.92374939    -1.95368417    -1.47774514
O      1.47277084    -2.26062383    -2.73157859
H      1.01402576     1.88012680     0.22282788
H     -0.43338988     2.02453114    -0.76776648
H     -0.58396580     1.79603322     0.98732753
H      0.39866369    -0.52423943     0.76355432
H     -1.06266912    -0.36665672    -0.17641038
H      1.58229295    -2.24856641    -0.64102144
H     -0.04366995    -2.45509513    -1.29928920
H      1.62541856    -3.20930580    -2.76574181
      15
Molecule        360 -1393.72112101   CCC(=O)NC
C     -0.00383071     1.51477002    -0.06965082
C     -0.07083769    -0.00532177     0.08360410
C      0.53047559    -0.47486075     1.40840170
O      0.48879222     0.20305221     2.42046416
N      1.09149038    -1.71991078     1.37204757
C      1.65575366    -2.35916006     2.54399667
H      1.03158199     1.85652845    -0.16184473
H     -0.55124734     1.84168316    -0.95808320
H     -0.43332754     1.99575642     0.81124584
H     -1.11863856    -0.33417442     0.07499199
H      0.41670131    -0.50900244    -0.75966314
H      1.09162227    -2.22140828     0.49988311
H      2.71389204    -2.60252531     2.39599374
H      1.56466072    -1.65325582     3.37030959
H      1.11806291    -3.27967797     2.79933152
      14
Molecule        361 -1328.23360532   CCC(=O)OC
C     -0.06011142     1.50860601    -0.08085648
C      0.03983130    -0.00782230     0.06418049
C      0.79059756    -0.42942284     1.31090550
O      1.27401596     0.31364191     2.12769200
O      0.85422690    -1.77537839     1.39844523
C      1.54607726    -2.28215163     2.54574381
H      0.93249609     1.96306826    -0.13151998
H     -0.60813788     1.77069077    -0.99006549
H     -0.57710582     1.95021417     0.77475126
H     -0.95145656    -0.47514733     0.09890493
H      0.54376839    -0.46226670    -0.79709043
H      1.50414609    -3.36835268     2.46280348
H      2.58399417    -1.93934187     2.55449669
H      1.06166727    -1.95023550     3.46770825
      13
Molecule        362 -1199.32810015   CNC(=O)CO
C      0.01842285     1.43598838    -0.06403948
N     -0.11386750    -0.00207737    -0.18987449
C     -1.22866378    -0.67373309     0.22542451
O     -2.19615521    -0.13486306     0.72087698
C     -1.12269994    -2.19728592     0.07058259
O     -2.39710416    -2.70637058    -0.23777802
H      0.92106414     1.70413168     0.49586757
H      0.05575304     1.92506603    -1.04425447
H     -0.85954243     1.79432547     0.47467943
H      0.61320090    -0.51470417    -0.66012305
H     -0.37919303    -2.45356421    -0.70336598
H     -0.74131650    -2.58573089     1.02854442
H     -2.39998738    -3.64702923    -0.04150525
      14
Molecule        363 -1278.06798833   CNC(=O)NC
C      0.00643069     1.44700883    -0.05990144
N     -0.04893425     0.00266099     0.07602472
C      0.65701813    -0.61518752     1.09279374
O      1.18688420    -0.00345681     2.00455297
N      0.70493553    -1.99296026     0.97687158
C      1.21198176    -2.78774695     2.08092785
H      0.85315791     1.78727847    -0.67166004
H     -0.92104939     1.81498108    -0.50819829
H      0.11829191     1.87130532     0.93791276
H     -0.17107460    -0.52248277    -0.77575164
H     -0.00199979    -2.42485468     0.40246960
H      0.43603850    -3.04547538     2.81473327
H      1.65709918    -3.71197843     1.70112805
H      1.97691589    -2.20116745     2.58981765
      13
Molecule        364 -1214.98257888   CNC(=O)OC
C      0.06319874     1.43088044    -0.02356549
N     -0.09558932     0.00036243    -0.16364198
C     -1.28134833    -0.62565067     0.05901286
O     -2.31840866    -0.09404859     0.39047282
O     -1.13643244    -1.96215989    -0.14714328
C     -2.32555666    -2.72579740     0.05910618
H      0.80375891     1.68057873     0.74507016
H      0.36950925     1.89641352    -0.96750909
H     -0.90358271     1.83929269     0.27305756
H      0.68437302    -0.57356241    -0.43554453
H     -3.11916039    -2.40575626    -0.62128361
H     -2.04991131    -3.76171891    -0.14219618
H     -2.68413510    -2.62188331     1.08662019
      13
Molecule        365 -1204.44857742   COC(=O)CN
C      0.00726142     1.37284002    -0.00596985
O     -0.04878525    -0.05768309     0.07197794
C     -1.27854432    -0.59680709    -0.03118152
O     -2.28737042     0.04619639    -0.17955614
C     -1.21641828    -2.11946769     0.06492728
N     -2.49654926    -2.79653855    -0.03523143
H      1.06051851     1.63544520     0.09328406
H     -0.38569298     1.72236842    -0.96410863
H     -0.57756645     1.82591990     0.79859609
H     -0.54006736    -2.47877228    -0.71968708
H     -0.72930473    -2.37720911     1.01278939
H     -3.11643211    -2.43782587     0.68627743
H     -2.94225334    -2.53103419    -0.90950925
      12
Molecule        366 -1139.80004189   COC(=O)CO
C     -0.00729190     1.35799369    -0.02842250
O      0.02838181    -0.07839717    -0.04836629
C      0.65048436    -0.62701751    -1.09507287
O      1.16728902    -0.00727480    -1.99534005
C      0.64502123    -2.14409190    -1.04264122
O      1.30513949    -2.67965902    -2.15357039
H      1.00637166     1.76515968    -0.01224906
H     -0.52916400     1.73945903    -0.90917168
H     -0.54317270     1.62691228     0.88121761
H      1.12130613    -2.45755499    -0.10153279
H     -0.40077897    -2.48281653    -0.99362948
H      1.59755622    -1.91751398    -2.67531044
      12
Molecule        367 -1114.95882454   OCC(=O)CO
O      0.03860145     1.37476228    -0.16309704
C     -0.03751375    -0.00530011     0.07374475
C     -1.49743656    -0.45436788     0.01372184
O     -2.42010025     0.31307061     0.02673467
C     -1.67421807    -1.97070801    -0.06440084
O     -3.01323014    -2.30033975     0.19025774
H      0.95285975     1.64811979    -0.04554965
H      0.54322274    -0.59795018    -0.65528013
H      0.34071287    -0.28663086     1.07309841
H     -1.34545174    -2.27743078    -1.07372939
H     -0.97369358    -2.44376654     0.64654682
H     -3.11752843    -3.24739109     0.06131661
      15
Molecule        368 -1371.67294831   COC(C)=NC
C     -0.00250606     1.38548193     0.02796626
O      0.05524664    -0.03903314    -0.00844058
C      0.64346443    -0.58450478    -1.09741495
C      0.64098031    -2.09022560    -1.01331477
N      1.10794156     0.14786076    -2.02123310
C      1.72486850    -0.48728859    -3.17169733
H      1.00190250     1.81751485    -0.00076805
H     -0.56515253     1.77514333    -0.82516689
H     -0.50219754     1.63666488     0.96494710
H      0.12275697    -2.51947750    -1.87686291
H      1.66588515    -2.47527790    -1.02890450
H      0.15024768    -2.42398481    -0.09923867
H      2.50187853    -1.21679133    -2.89983268
H      0.98821737    -1.01316853    -3.79655256
H      2.19361740     0.27846322    -3.79558755
      14
Molecule        369 -1330.40039551   CC(CO)C#C
C      0.00162883     1.56593930    -0.00281026
C     -0.00402554     0.02586115     0.04250117
C      0.75685451    -0.50902185     1.26772509
O      2.10236579    -0.07444648     1.15756513
C     -1.36223443    -0.51130233     0.02625854
C     -2.48353948    -0.94491018     0.03595265
H      1.03026348     1.93032018     0.02730203
H     -0.48025987     1.92821232    -0.91424034
H     -0.54156451     1.97651460     0.85423349
H      0.53005640    -0.34674163    -0.84222319
H      0.27974695    -0.12713338     2.18352739
H      0.68772808    -1.60627251     1.28626737
H      2.57578837    -0.35423427     1.94592073
H     -3.47276555    -1.33059391     0.03105753
      13
Molecule        370 -1248.58069087   CC(CO)C#N
C     -0.03416851     1.57121351     0.00746160
C      0.05313341     0.03393299    -0.01676454
C      0.74559820    -0.49195007    -1.28712048
O     -0.05239037    -0.08671345    -2.38310240
C      0.74517630    -0.47935362     1.16796938
N      1.30472226    -0.88070794     2.09617448
H      0.96571813     2.01402766     0.03773951
H     -0.54201166     1.91249956    -0.89581620
H     -0.58814942     1.91683149     0.88318187
H     -0.96296564    -0.38013716    -0.01168495
H      1.76270637    -0.07554337    -1.34379152
H      0.83234731    -1.58644124    -1.22920228
H      0.38723033    -0.35395192    -3.19531019
      16
Molecule        371 -1518.51267409   CCC(C)C#C
C     -0.08328457     1.54817888     0.06268320
C      0.00937098     0.02129065    -0.00050382
C      0.76260821    -0.51572625    -1.24313587
C      2.24611378    -0.09495237    -1.27530302
C      0.64159808    -1.97141132    -1.31802369
C      0.54976754    -3.16976056    -1.35737917
H      0.89954878     2.01783426     0.16545717
H     -0.55491829     1.95479850    -0.83929272
H     -0.68618997     1.86127692     0.92053405
H      0.50206588    -0.36485956     0.90011100
H     -0.99946705    -0.40521245    -0.00425396
H      0.27340991    -0.09338342    -2.13328285
H      2.74543434    -0.50826543    -2.15527412
H      2.34265550     0.99342920    -1.30838469
H      2.76905717    -0.46232775    -0.38664200
H      0.46351248    -4.22690759    -1.40335362
      15
Molecule        372 -1437.16360155   CCC(C)C#N
C     -0.08869485     1.54479010     0.05590140
C      0.01265843     0.01819540     0.01026798
C      0.77060861    -0.51501111    -1.23061787
C      2.25572776    -0.10409267    -1.27238894
C      0.65198478    -1.97629172    -1.29362318
N      0.56127525    -3.12810252    -1.33049763
H      0.89121995     2.02134934     0.15157713
H     -0.56730452     1.93859400    -0.84772683
H     -0.69054933     1.85970634     0.91317951
H      0.51042961    -0.35592432     0.91252233
H     -0.99316240    -0.41470719     0.01081574
H      0.27523636    -0.12048485    -2.12815977
H      2.75223327    -0.52565457    -2.14964086
H      2.34723330     0.98334139    -1.31835548
H      2.78008481    -0.45948830    -0.38042174
      14
Molecule        373 -1314.44345722   CCC(N)C#N
C     -0.06281332     1.55190167     0.02429786
C      0.01449108     0.02443080     0.00575479
C      0.76791068    -0.51535391    -1.22692015
N      2.16051350    -0.06021058    -1.22831205
C      0.64482777    -1.98881660    -1.29830674
N      0.59332089    -3.14314325    -1.34768244
H      0.93557720     1.99323389    -0.00628455
H     -0.62315728     1.92777676    -0.83885458
H     -0.57086832     1.89937090     0.92830351
H      0.51881343    -0.34520159     0.90737317
H     -0.98989570    -0.41165905     0.01437415
H      0.29079355    -0.10907155    -2.12757564
H      2.66133539    -0.49066342    -0.45527694
H      2.62824335    -0.36252861    -2.07743250
      14
Molecule        374 -1331.30965673   CCC(O)C#C
C     -0.01601749     1.55844826     0.05276123
C     -0.03103643     0.03096635    -0.01921035
C      0.73391434    -0.50633204    -1.24531072
O      2.08839706    -0.05897086    -1.26984564
C      0.65098690    -1.96787853    -1.32494891
C      0.60720950    -3.16930330    -1.34439277
H      1.01053472     1.93285904     0.06054877
H     -0.52547207     1.99953337    -0.81127404
H     -0.52192412     1.91267756     0.95552754
H      0.42020633    -0.40138033     0.88312170
H     -1.05909568    -0.34665469    -0.06203330
H      0.28712270    -0.07454971    -2.15020296
H      2.56832294    -0.56004109    -0.60077101
H      0.56447941    -4.22986231    -1.38367980
      13
Molecule        375 -1248.32466700   CCC(O)C#N
C      0.01368236     1.55588570    -0.00334738
C      0.00130598     0.02680157     0.02621985
C     -1.42947021    -0.54001254    -0.02286797
O     -2.15356050    -0.13486957    -1.17081233
C     -1.40890408    -2.01376289     0.09472456
N     -1.37282530    -3.16725020     0.15504037
H      1.03957113     1.93357835    -0.01449752
H     -0.50298475     1.93155183    -0.88982930
H     -0.48752960     1.97148141     0.87744798
H      0.56470064    -0.38135364    -0.82268592
H      0.49122278    -0.34971751     0.93126889
H     -2.00058569    -0.14625625     0.82608455
H     -1.72248598    -0.51121984    -1.94724415
      14
Molecule        376 -1307.32498981   CNC(C)C#N
C      0.04478486     1.47446773     0.08204511
N     -0.11405072     0.03820795    -0.10871246
C      0.67597493    -0.52688085    -1.19982973
C      2.20898244    -0.52986677    -1.00824932
C      0.20773519    -1.90093567    -1.45730627
N     -0.12837037    -2.98944188    -1.64889862
H      1.06814614     1.80913560     0.31807759
H     -0.27754297     1.99653465    -0.82588837
H     -0.61005011     1.79517419     0.89666187
H      0.07978280    -0.46348034     0.75152907
H      0.43973668     0.06077304    -2.09729502
H      2.57279165     0.49096717    -0.86881403
H      2.48413747    -1.12383888    -0.13152443
H      2.71020912    -0.95672274    -1.88142301
      14
Molecule        377 -1322.91483506   COC(C)C#C
C      0.03503186     1.39920278     0.04522290
O     -0.08061295    -0.00331628    -0.03948920
C      0.62462838    -0.57968325    -1.13355449
C      2.12905949    -0.71385425    -0.84600334
C      0.02461517    -1.88448584    -1.41588174
C     -0.43658712    -2.96513832    -1.66478944
H      1.05994758     1.73097935     0.26691105
H     -0.29351229     1.89095558    -0.88399079
H     -0.61561800     1.72077101     0.86182372
H      0.49002140     0.05956371    -2.02325790
H      2.63713922    -1.17703020    -1.69613071
H      2.57836124     0.26746811    -0.67109908
H      2.28268401    -1.33727901     0.03808969
H     -0.85726221    -3.91576017    -1.88189604
      13
Molecule        378 -1242.65198140   COC(C)C#N
C     -0.52791234     1.07587033    -0.10230247
O      0.63061689     0.27861362     0.07498649
C      1.01583464    -0.44616716    -1.06817526
C      2.37612708    -1.08274225    -0.78738188
C      0.00791488    -1.47817685    -1.41732864
N     -0.78716188    -2.27297158    -1.68483486
H     -0.38890016     1.80898222    -0.91076003
H     -1.41187278     0.46445653    -0.32741380
H     -0.68924605     1.60642931     0.83771077
H      1.09359419     0.22681164    -1.93867909
H      2.30582864    -1.75263695     0.07233564
H      2.72069858    -1.65123961    -1.65426632
H      3.09697394    -0.29338824    -0.56350246
      12
Molecule        379 -1124.06775199   NC(CO)C#N
N     -0.09363855     1.47222036     0.01323327
C      0.02162379     0.01433415    -0.02040646
C      0.70075403    -0.55402004    -1.28364619
O     -0.07807792    -0.09594664    -2.37382365
C      0.72672238    -0.46733964     1.17417297
N      1.31183994    -0.85945037     2.08958972
H      0.83327998     1.88809424     0.05737478
H     -0.50131507     1.76128902    -0.87199396
H     -0.99647151    -0.39550766     0.00593189
H      1.73662453    -0.18567979    -1.33411867
H      0.72938833    -1.65226218    -1.23072958
H      0.35484065    -0.35269689    -3.19275003
      13
Molecule        380 -1189.84894211   NCC(N)C#N
N      0.07956781     1.49180729    -0.01565354
C      0.01182932     0.03087605    -0.00383190
C      0.78259457    -0.48956864     1.23885117
N      0.31076611     0.04222753     2.51815991
C      0.76097301    -1.95743579     1.25807545
N      0.71464815    -3.11164854     1.24075754
H      0.96032480     1.80447057    -0.41272574
H     -0.65404516     1.87771853    -0.59891775
H     -1.03726428    -0.26861749     0.09193079
H      0.40893107    -0.45317124    -0.90926162
H      1.83360466    -0.18633239     1.12554905
H      0.17372251     1.04142044     2.37478153
H     -0.60615296    -0.34584016     2.72598568
      12
Molecule        381 -1124.44237514   NCC(O)C#N
N     -0.04828679     1.47743262     0.04264379
C      0.02764078     0.02421611    -0.01320294
C     -1.40498545    -0.53033932    -0.02884356
O     -2.13219888    -0.08790217    -1.16494081
C     -1.40216100    -2.00227524     0.06438812
N     -1.38183130    -3.15697326     0.10355928
H      0.88106825     1.88221885     0.01451986
H     -0.55061367     1.81568156    -0.77229193
H      0.56346423    -0.38860877    -0.88771095
H      0.54086468    -0.34779252     0.88051460
H     -1.93912282    -0.12114707     0.83473496
H     -1.77646229    -0.53433586    -1.94269784
      12
Molecule        382 -1144.25598663   OCC(O)C#C
O      0.13200686     1.39391394    -0.04497372
C      0.10140919    -0.00736267     0.06924861
C     -1.35518279    -0.50850484     0.05074028
O     -2.01727170     0.02383656    -1.10391487
C     -1.43250018    -1.96457266     0.11455155
C     -1.45207015    -3.16655321     0.12554822
H     -0.49361967     1.60979016    -0.74927134
H      0.65375793    -0.50472577    -0.74628312
H      0.58163735    -0.28066263     1.01388005
H     -1.87972998    -0.06206747     0.90324001
H     -1.78256860    -0.53418985    -1.85477598
H     -1.48625735    -4.22800423     0.15221652
      11
Molecule        383 -1059.90239874   OCC(O)C#N
O      0.14062548     1.38689298     0.00249487
C      0.11071762    -0.01613537     0.03116273
C     -1.35006516    -0.50585161     0.02321407
O     -2.04308608     0.02940364    -1.09758450
C     -1.42572417    -1.97452005     0.06552480
N     -1.45024068    -3.12983798     0.06589766
H     -0.46194261     1.65911023    -0.70147721
H      0.63955316    -0.46701062    -0.82568114
H      0.61341906    -0.34536371     0.94547732
H     -1.85847986    -0.09605049     0.90201359
H     -1.75870317    -0.44691975    -1.88740660
      14
Molecule        384 -1305.95450913   CC(CO)C=O
C      0.19976999     1.65037706    -0.05624651
C     -0.07915914     0.13754614     0.01253991
C      0.53709153    -0.63352256    -1.15053207
O     -0.04816776    -0.14154674    -2.34795303
C      0.36822084    -0.41494657     1.34775321
O      1.12185040    -1.34385359     1.49771047
H      1.27552030     1.85123936    -0.00654392
H     -0.17883703     2.05003388    -0.99829847
H     -0.28368984     2.18290549     0.76883796
H     -1.17162355     0.00077902    -0.02459332
H      1.62852512    -0.49187143    -1.14488164
H      0.34986956    -1.70795742    -1.01860271
H      0.35046130    -0.60695667    -3.08859593
H     -0.05769884     0.12196585     2.22765837
      16
Molecule        385 -1493.37025220   CCC(C)C=O
C     -0.07284688     1.54358004     0.07309162
C     -0.01082522     0.01671254    -0.03663377
C      0.75404625    -0.49829513    -1.27790050
C      2.24097851    -0.10447003    -1.27545637
C      0.64128530    -2.00934746    -1.31826720
O      0.05853060    -2.64556915    -2.15754179
H      0.91846172     1.98644842     0.20603258
H     -0.52029553     1.98588859    -0.82349983
H     -0.68268012     1.84184979     0.93126921
H      0.45128668    -0.39979361     0.86867976
H     -1.03258490    -0.38049439    -0.07017838
H      0.26814655    -0.11959541    -2.18427835
H      2.75122966    -0.48706283    -2.16468870
H      2.36106189     0.98155641    -1.26552651
H      2.75334383    -0.50631713    -0.39341144
H      1.15609670    -2.52109612    -0.46794262
      14
Molecule        386 -1310.63823980   CCC(O)C=O
C      0.06933852     1.54158000     0.00485834
C      0.00236101     0.01376039     0.04969786
C     -1.44461085    -0.50283146    -0.06538294
O     -2.04750031    -0.08702971    -1.26059914
C     -1.47814392    -2.01245523     0.04167848
O     -1.95611910    -2.70383113    -0.82563086
H      1.10594208     1.88873559     0.04328411
H     -0.38654615     1.91406982    -0.91558567
H     -0.46636456     1.98477571     0.85158090
H      0.58485514    -0.41249321    -0.77598587
H      0.44109648    -0.36041083     0.98379048
H     -2.01275336    -0.11684035     0.80296441
H     -2.32711323    -0.90119867    -1.70825306
H     -1.03373689    -2.45139878     0.95866364
      15
Molecule        387 -1386.49283944   CCN(C)C=O
C      0.10667694     1.52326857     0.13790699
C     -0.06149617     0.01822412    -0.09603570
N      0.65686235    -0.48432710    -1.25505561
C      2.10718655    -0.54950194    -1.21144752
C     -0.00354665    -0.92207274    -2.36513875
O      0.51328528    -1.35625124    -3.37352315
H      1.15151821     1.78958078     0.32142868
H     -0.24317848     2.09228626    -0.72863923
H     -0.47349902     1.83412103     1.01224729
H      0.26805309    -0.53526479     0.79412655
H     -1.12188907    -0.21539627    -0.23843481
H      2.43872428    -1.11714207    -0.33349852
H      2.44253170    -1.05010940    -2.11984076
H      2.55737111     0.44868355    -1.16805378
H     -1.10192745    -0.83859083    -2.24324225
      14
Molecule        388 -1300.69221472   COC(C)C=O
C      0.10621620     1.36766896     0.21907698
O     -0.08592691    -0.01052487    -0.00958402
C      0.54999485    -0.51435233    -1.16639310
C      2.06527685    -0.67366751    -1.04023318
C     -0.13818660    -1.84339602    -1.46735819
O      0.32774443    -2.70394143    -2.16610698
H      1.15076139     1.61337287     0.45592922
H     -0.20236263     1.96737966    -0.65159508
H     -0.51739521     1.64009930     1.07382264
H      0.32368184     0.14112682    -2.03022447
H      2.43711631    -1.23541339    -1.90042073
H      2.57193274     0.29380171    -1.00689696
H      2.30852377    -1.22985935    -0.13026890
H     -1.13616485    -1.93720922    -0.98631439
      12
Molecule        389 -1122.43748239   OCC(O)C=O
O      0.16244834     1.38320697    -0.00559498
C      0.09186330    -0.01837249     0.09258664
C     -1.37875119    -0.47983858     0.01126724
O     -1.95932559     0.04206119    -1.15844382
C     -1.47927019    -1.98628306     0.03134327
O     -1.92669131    -2.60264016    -0.90657387
H     -0.35836968     1.61814050    -0.78434018
H      0.66216136    -0.51317004    -0.71070424
H      0.53439987    -0.30294743     1.05327093
H     -1.90458726    -0.08476256     0.89590877
H     -2.18578766    -0.72717980    -1.70547874
H     -1.10503879    -2.49809035     0.94094777
      16
Molecule        390 -1423.78070710   CC(CO)CO
C     -0.01295313     1.56765903     0.01871207
C     -0.02162277     0.03632395    -0.03652643
C     -1.44274756    -0.52477699     0.00592934
O     -2.03892380    -0.13346994     1.23401931
C      0.71621402    -0.49100474    -1.26687917
O      2.07002709    -0.06936869    -1.18819209
H      1.01178748     1.94463271     0.01405844
H     -0.53277297     1.98958303    -0.85117330
H     -0.52102805     1.92074226     0.91838431
H      0.50481387    -0.35038150     0.84607931
H     -2.01838015    -0.14059864    -0.85345258
H     -1.41298051    -1.62320754    -0.08360342
H     -2.95306050    -0.43059528     1.23250390
H      0.64881991    -1.59093684    -1.29935557
H      0.23417214    -0.10516939    -2.18134287
H      2.51808094    -0.34554786    -1.99249603
      20
Molecule        391 -1800.67607189   CCC(C)CC
C      0.09343826     1.55705382     0.03946609
C     -0.02452822     0.02987076    -0.00080867
C     -1.46572055    -0.51460248    -0.04046372
C     -2.20606312    -0.08452449    -1.31529199
C     -1.45466087    -2.04630110     0.12935388
C     -2.83327387    -2.69186087     0.30402695
H      1.13871257     1.86480015     0.14462466
H     -0.29343057     2.02485385    -0.87083399
H     -0.46117382     1.97389951     0.88804236
H      0.52655731    -0.35724432    -0.86958025
H      0.47795363    -0.38489920     0.88259076
H     -2.00327687    -0.09025215     0.82210185
H     -1.70820885    -0.48469691    -2.20744314
H     -3.23949266    -0.44216462    -1.32326009
H     -2.24150311     1.00393905    -1.41497919
H     -0.94615741    -2.49685511    -0.73479193
H     -0.83764564    -2.29315034     1.00300567
H     -2.73958658    -3.76540798     0.49658883
H     -3.37224872    -2.24979170     1.14991600
H     -3.45947013    -2.57426765    -0.58545857
      18
Molecule        392 -1612.63030931   CCC(C)CO
C     -0.07731414     1.53725819     0.05983728
C      0.01201183     0.01021023    -0.02480797
C      0.77200536    -0.51787430    -1.25414626
C      2.24771468    -0.09823154    -1.27390122
C      0.64144679    -2.03997919    -1.33380564
O      1.21929376    -2.48412498    -2.55394199
H      0.90851759     1.99848608     0.17071686
H     -0.54051344     1.95579090    -0.84078975
H     -0.68215770     1.84591468     0.91827039
H      0.48864820    -0.37777201     0.88646640
H     -1.00520587    -0.40316355    -0.03418898
H      0.28758564    -0.11619093    -2.15588712
H      2.75538405    -0.41857308    -0.35509164
H      2.75998889    -0.55971343    -2.12085197
H      2.36036403     0.98626536    -1.35625287
H      1.14666532    -2.49767745    -0.46621836
H     -0.42261741    -2.32154317    -1.27922185
H      1.20227021    -3.44509612    -2.56292162
      18
Molecule        393 -1610.36876519   CCC(C)OC
C      0.06150574     1.55441864     0.02225072
C     -0.00768958     0.02593864     0.02090612
C     -1.43809984    -0.51687221    -0.00841119
C     -1.47181013    -2.04390316    -0.11741724
O     -2.07352903    -0.06138406     1.18228006
C     -3.47973314    -0.07391085     1.14810744
H      1.09714891     1.90327209     0.07822724
H     -0.38111078     1.97126307    -0.88979721
H     -0.48537776     1.96029182     0.87662750
H      0.53253677    -0.37761928    -0.84389136
H      0.48749726    -0.37223365     0.91554172
H     -1.96415309    -0.08374030    -0.87826181
H     -2.49627234    -2.42679717    -0.13146897
H     -0.98352970    -2.37359081    -1.04007316
H     -0.94943953    -2.49577122     0.73191865
H     -3.82903790     0.38127398     2.07878051
H     -3.87193742     0.51097355     0.30074419
H     -3.89714145    -1.08976408     1.08370373
      18
Molecule        394 -1616.80512981   CCC(O)CC
C     -0.00426061     1.56021212     0.08326620
C     -0.00837614     0.03266085    -0.00994213
C      0.71155133    -0.50056721    -1.25520266
O      2.06438559    -0.04345589    -1.30992933
C      0.63312348    -2.02845018    -1.36804474
C      1.28263454    -2.57487789    -2.64149537
H      1.01854063     1.94421531     0.04854675
H     -0.55274795     2.00603764    -0.75395433
H     -0.47298008     1.90385752     1.01029891
H      0.47084772    -0.39853476     0.88190941
H     -1.03916723    -0.34380291    -0.01059282
H      0.24701960    -0.05742234    -2.14714870
H      2.52142354    -0.40703834    -0.54253320
H      1.11542087    -2.46918151    -0.48253104
H     -0.42044858    -2.33169939    -1.32032242
H      0.76043336    -2.21380842    -3.53450757
H      2.32281907    -2.24674677    -2.71313623
H      1.26131920    -3.66864251    -2.66160290
      16
Molecule        395 -1429.72322178   CCC(O)CO
C     -0.05494547     1.55307699    -0.04134424
C     -0.01481858     0.02293813    -0.00316391
C     -1.40089488    -0.61632228     0.07170275
O     -2.22510753    -0.25781598    -1.04744917
C     -1.36052937    -2.14253094     0.18147880
O     -2.66246756    -2.68505464     0.17846594
H      0.94926138     1.97319200    -0.14895155
H     -0.66653949     1.90396667    -0.87695237
H     -0.49104265     1.95676439     0.87867008
H      0.50339132    -0.36181788    -0.89425381
H      0.57357760    -0.31837616     0.85795192
H     -1.94627264    -0.22394243     0.93897190
H     -1.73125823    -0.46834128    -1.84953346
H     -0.75255129    -2.54614797    -0.65051411
H     -0.87510458    -2.44635434     1.11574670
H     -3.15187398    -2.15886084    -0.46791048
      16
Molecule        396 -1422.84258045   COC(C)CO
C     -0.16678625     1.25932261    -0.00756242
O      0.14120602    -0.11453082    -0.02507497
C      0.73035420    -0.63015426     1.16824171
C     -0.27874574    -0.74860757     2.31195624
C      1.29717971    -1.98962255     0.75100856
O      0.28754254    -2.83961252     0.24140855
H      0.71696968     1.86773878     0.23978886
H     -0.50583231     1.52601958    -1.01191280
H     -0.96605117     1.50624184     0.70531435
H      1.56607780     0.02281867     1.47211440
H     -0.73961653     0.21366440     2.55035701
H     -1.06180795    -1.46184462     2.04359844
H      0.22131230    -1.10875499     3.21682615
H      2.09378060    -1.82585930     0.00901232
H      1.73710829    -2.49554887     1.61664147
H     -0.16658525    -2.32311860    -0.43534472
      14
Molecule        397 -1241.25451782   OCC(O)CO
O      0.05344600     1.38552065    -0.04835028
C      0.09067288    -0.02427995     0.00096343
C     -1.31433475    -0.60970520     0.10843020
O     -2.12755635    -0.11121769    -0.97085377
C     -1.37045047    -2.13444324     0.12730577
O     -2.70281332    -2.59509502     0.19024165
H     -0.69850558     1.60928393    -0.61132560
H      0.59187910    -0.44610942    -0.89065558
H      0.68930829    -0.30838086     0.87346783
H     -1.79975288    -0.21963406     1.00952040
H     -1.73891256    -0.42971990    -1.79648175
H     -0.84941958    -2.52741558    -0.76613354
H     -0.84466097    -2.52397082     1.00602773
H     -3.20909697    -2.01639006    -0.39389782
      14
Molecule        398 -1379.26204783   CC1(CC1)C#C
C     -0.03332159     1.50959864     0.00446783
C      0.00764712    -0.01154062     0.00250138
C      1.34556770    -0.69785022    -0.23442651
C      0.73627526    -0.71605892     1.13828055
C     -1.16763892    -0.65162028    -0.52774137
C     -2.16024114    -1.16411686    -0.97488087
H      0.89265348     1.91786905     0.42116220
H     -0.15144535     1.89874317    -1.01158331
H     -0.87010141     1.87731330     0.60640736
H      1.34296142    -1.61680296    -0.80803791
H      2.20078473    -0.05443025    -0.41180305
H      1.17221210    -0.08521275     1.90564248
H      0.31822719    -1.64743365     1.50061474
H     -3.03324428    -1.62225981    -1.36841883
      13
Molecule        399 -1297.52705696   CC1(CC1)C#N
C     -0.04146577     1.51335369     0.00015129
C      0.01251511    -0.00666059     0.00656994
C      1.34187800    -0.70642578    -0.23623772
C      0.73822128    -0.72218874     1.13662221
C     -1.16444564    -0.65532285    -0.51802540
N     -2.11456201    -1.16189891    -0.94187750
H      0.88562842     1.92119100     0.41277260
H     -0.16220215     1.89808865    -1.01667726
H     -0.87590596     1.87953882     0.60524792
H      1.33174193    -1.62440140    -0.81116888
H      2.19430912    -0.06257999    -0.42240901
H      1.17159517    -0.08916139     1.90296375
H      0.31552024    -1.65095153     1.50001905
      13
Molecule        400 -1253.00400511   CC1(CN1)C#C
C     -0.03744539     1.50068912     0.01163289
C     -0.00021971    -0.01758272    -0.02831425
C      0.74674749    -0.69085323    -1.13464876
N      1.28860733    -0.70855303     0.22942513
C     -1.16299178    -0.66441190     0.53267914
C     -2.15717256    -1.16292303     0.98867390
H      0.85343190     1.92008294    -0.46740808
H     -0.91959121     1.88272272    -0.51087463
H     -0.07859568     1.85930401     1.04491516
H      0.40580910    -1.65378445    -1.50158813
H      1.20892997    -0.05055231    -1.88224914
H      2.02090412    -0.00737147     0.32105508
H     -3.02511547    -1.61944220     1.39581726
      12
Molecule        401 -1170.23111359   CC1(CN1)C#N
C     -0.04383177     1.50792985     0.01396529
C      0.00403773    -0.00802696    -0.03276332
C      0.74512700    -0.69736037    -1.13296041
N      1.27267027    -0.71833877     0.23405992
C     -1.16686795    -0.66103306     0.52238809
N     -2.12382427    -1.14917955     0.94889843
H      0.84749666     1.92615810    -0.46356947
H     -0.92498893     1.88846032    -0.51076229
H     -0.08572314     1.86419591     1.04760392
H      0.39436561    -1.65585039    -1.50160882
H      1.21326388    -0.05819395    -1.87717178
H      2.01611083    -0.03191539     0.34262200
      12
Molecule        402 -1190.44884117   CC1(CO1)C#C
C     -0.02081004     1.50714272     0.01651914
C     -0.01849464    -0.00533946    -0.05937300
C      0.76680728    -0.70314439    -1.09939846
O      1.24262581    -0.63437485     0.24046295
C     -1.18109234    -0.66308478     0.49346250
C     -2.16487039    -1.17240021     0.95963416
H      0.89964298     1.90499170    -0.41744058
H     -0.87888848     1.91737198    -0.52414819
H     -0.08697490     1.83419130     1.05811190
H      0.45103454    -1.68832627    -1.43700711
H      1.31719833    -0.10778728    -1.82757220
H     -3.02776381    -1.63515102     1.37107326
      11
Molecule        403 -1106.40963553   CC1(CO1)C#N
C     -0.02536683     1.51414271     0.02233856
C     -0.01223185     0.00474648    -0.06456363
C      0.76214306    -0.71225959    -1.09888735
O      1.22334018    -0.64526370     0.24782453
C     -1.19081238    -0.65875107     0.47452469
N     -2.14328513    -1.15603407     0.89984819
H      0.89439627     1.91366172    -0.41042621
H     -0.88382151     1.92356555    -0.51783013
H     -0.09092404     1.83553236     1.06544391
H      0.43369001    -1.69311225    -1.43524436
H      1.32508473    -0.12253361    -1.82050810
      12
Molecule        404 -1175.39112395   NC1(CC1)C#N
N     -0.08882821     1.43120742    -0.00072583
C     -0.01957003    -0.00850020    -0.00579592
C     -0.46913465    -0.71191563     1.26300220
C     -1.34408581    -0.74974560     0.04656246
C      1.05668071    -0.61953881    -0.76119342
N      1.93219916    -1.06000583    -1.37731704
H      0.76653999     1.82765918     0.37838133
H     -0.18676646     1.78646890    -0.94768633
H      0.05652189    -1.61363849     1.55230452
H     -0.75376422    -0.05210342     2.07353772
H     -2.22199061    -0.11541766     0.03176852
H     -1.42418084    -1.67767512    -0.50628908
      12
Molecule        405 -1190.71302265   OC1(CC1)C#C
O     -0.05932830     1.37358163    -0.07313468
C      0.00153776    -0.02772569    -0.01789121
C     -0.46719741    -0.70054809     1.26328133
C     -1.34702493    -0.69595709     0.03903298
C      1.07269198    -0.63003539    -0.76982632
C      1.99529608    -1.10217557    -1.38062909
H      0.76766837     1.71517432     0.28568962
H      0.01088923    -1.62672539     1.55964045
H     -0.73193220    -0.02891347     2.07198105
H     -2.19469660    -0.02066743     0.03131780
H     -1.47992379    -1.61800758    -0.51326175
H      2.79910722    -1.52349936    -1.93189145
      11
Molecule        406 -1107.63578903   OC1(CC1)C#N
O     -0.04850238     1.37466413    -0.06984262
C     -0.00191569    -0.01824111    -0.00338496
C     -0.46941860    -0.70934613     1.26706900
C     -1.34299477    -0.70340311     0.04075636
C      1.07227815    -0.62955739    -0.75826327
N      1.95202783    -1.09727648    -1.34586879
H      0.73469590     1.72623077     0.37005828
H      0.01725975    -1.63262397     1.55815355
H     -0.73660025    -0.04292738     2.07899873
H     -2.19212682    -0.03049781     0.02682208
H     -1.46439637    -1.62202879    -0.51970902
      14
Molecule        407 -1358.03403000   CC1(CC1)C=O
C     -0.05152906     1.53008431     0.06016884
C     -0.00602002     0.01859375     0.04454866
C      1.29914987    -0.70312665    -0.28018255
C      0.77816451    -0.73323689     1.11674403
C     -1.23393353    -0.66506166    -0.42814262
O     -2.23865132    -0.10416581    -0.79077630
H      0.89362367     1.94544519     0.42146833
H     -0.24098551     1.92341780    -0.94285963
H     -0.85663936     1.88782097     0.70862499
H      1.24564586    -1.61247474    -0.86989218
H      2.14868529    -0.06977770    -0.50910080
H      1.26153902    -0.12104865     1.86961829
H      0.36455416    -1.66339754     1.49259192
H     -1.16511286    -1.77985963    -0.42652004
      13
Molecule        408 -1232.00691077   CC1(CN1)C=O
C     -0.02539076     1.54455452    -0.01337285
C     -0.00484709     0.03482179    -0.01729923
C      0.72808499    -0.70820334    -1.09391742
N      1.24387280    -0.71470123     0.27111672
C     -1.20679374    -0.64605892     0.55303941
O     -2.22812253    -0.08066310     0.85263783
H      0.85921772     1.95021695    -0.51355915
H     -0.91686839     1.91611779    -0.52563842
H     -0.05512808     1.92949751     1.01075568
H      0.35894613    -1.66617248    -1.45107173
H      1.21595518    -0.09904641    -1.85053023
H      2.00999493    -0.05193303     0.36462183
H     -1.07662484    -1.74361495     0.67969738
      12
Molecule        409 -1168.29524687   CC1(CO1)C=O
C      0.00601053     1.55993322    -0.00378795
C     -0.01713021     0.05493962    -0.03088682
C      0.72886816    -0.72383246    -1.04622333
O      1.20585187    -0.63800767     0.28501590
C     -1.21561683    -0.62830715     0.55666274
O     -2.23412728    -0.06384685     0.86205506
H      0.91772055     1.93877686    -0.47047666
H     -0.86359320     1.95843893    -0.53310445
H     -0.03935734     1.92339273     1.02674113
H      0.37522648    -1.70609734    -1.35875318
H      1.29499664    -0.17052008    -1.79418762
H     -1.07273916    -1.72318491     0.69553477
      12
Molecule        410 -1171.99190516   OC1(CC1)C=O
O     -0.03897357     1.38326675    -0.01200548
C     -0.03125098    -0.00159355    -0.00716989
C     -0.44185015    -0.72476258     1.26656837
C     -1.36147705    -0.73386843     0.08167831
C      1.03633330    -0.59859624    -0.83071784
O      1.82370610     0.08587892    -1.44631822
H      0.70204623     1.63207658    -0.58767881
H      0.07529624    -1.63858645     1.53921393
H     -0.68320308    -0.06500304     2.09162213
H     -2.22555918    -0.08034448     0.10450032
H     -1.49044721    -1.65410243    -0.47813531
H      1.07491690    -1.70705149    -0.85231373
      16
Molecule        411 -1472.58274602   CC1(CO)CC1
C     -0.04936353     1.54329263     0.11091700
C     -0.02123447     0.02992254     0.02442635
C     -1.29651371    -0.59492610    -0.49031564
O     -1.51575410    -0.14730578    -1.82341280
C      1.27531000    -0.65079088    -0.34015276
C      0.74318392    -0.74591337     1.07008419
H      0.90799035     1.93774799     0.46495481
H     -0.25955158     1.97933910    -0.86978214
H     -0.82783041     1.88424410     0.80465487
H     -1.21314818    -1.69305089    -0.45136900
H     -2.13719630    -0.30546620     0.16190115
H     -2.39759725    -0.42234032    -2.09016437
H      1.23003905    -1.53592082    -0.96548742
H      2.14430946    -0.02658133    -0.51831974
H      1.24632410    -0.18156097     1.84809085
H      0.34556701    -1.69943520     1.40317243
      15
Molecule        412 -1351.00153138   CC1(CO)CN1
C     -0.08324074     1.57372802    -0.16308977
C     -0.10246784     0.06273491    -0.09047297
C     -1.39935504    -0.54730040     0.41026143
O     -1.60645159    -0.24738447     1.78001794
C      0.78221252    -0.73605564    -0.97245763
N      1.07111187    -0.64144170     0.47484359
H      0.90742065     1.94893044    -0.44011641
H     -0.80042492     1.94069160    -0.90582217
H     -0.36109266     1.99939462     0.80617850
H     -2.25703437    -0.13288767    -0.13089529
H     -1.38165429    -1.63348491     0.23792829
H     -0.82782939    -0.58703750     2.23820643
H      0.47514993    -1.72129746    -1.31338488
H      1.42870102    -0.20200616    -1.66423428
H      1.82981970     0.01931632     0.62534734
      14
Molecule        413 -1288.10751232   CC1(CO)CO1
C     -0.09137169     1.57788931    -0.15768503
C     -0.12006330     0.06865069    -0.10014705
C     -1.41816776    -0.56086218     0.36725410
O     -1.70781488    -0.20253867     1.70780959
C      0.82485586    -0.73718607    -0.88411435
O      1.03189858    -0.54504103     0.51811723
H      0.92056788     1.93775516    -0.35707100
H     -0.75774876     1.94683958    -0.94497214
H     -0.43387724     1.99218374     0.79466623
H     -2.25852115    -0.20002935    -0.23576556
H     -1.35691566    -1.65256464     0.24757241
H     -0.95770381    -0.49877377     2.23665342
H      0.56216457    -1.75125659    -1.18385481
H      1.54253204    -0.23663968    -1.53298375
      18
Molecule        414 -1661.06274515   CCC1(C)CC1
C      0.14750967     1.46814710     0.23870414
C     -0.15365103     0.01763259    -0.15890531
C      0.67037095    -0.49530100    -1.33242796
C      0.43565020     0.20662828    -2.65760592
C      2.06633100    -0.99418055    -1.03848122
C      0.96650128    -1.97526488    -1.37617729
H      1.20849820     1.59769583     0.47761686
H     -0.09994075     2.16938477    -0.56436183
H     -0.43339332     1.76045528     1.11912111
H      0.02329330    -0.63348485     0.70605741
H     -1.22130769    -0.08045901    -0.39968360
H      0.70267047     1.26798381    -2.60950846
H      1.03484984    -0.24561431    -3.45413289
H     -0.61766181     0.14205515    -2.95679303
H      2.84256117    -0.82196397    -1.77690893
H      2.41879697    -0.95959699    -0.01245984
H      0.57996002    -2.60115059    -0.57821806
H      0.99864468    -2.46364336    -2.34475780
      16
Molecule        415 -1475.69268295   CCC1(C)CO1
C     -0.31601126     1.42858940    -0.04405692
C      0.25336800     0.01060586     0.08978854
C      0.85980920    -0.51937964    -1.19899929
C      2.09476037     0.18354968    -1.72188002
C      0.61583874    -1.91806835    -1.58358437
O     -0.10899455    -0.85553830    -2.20839747
H      0.46489601     2.16549804    -0.25555949
H     -1.04903046     1.46921001    -0.85531591
H     -0.81450039     1.73448879     0.88040582
H      1.01554875    -0.01686696     0.87929318
H     -0.54656706    -0.67089330     0.39831738
H      2.91094637     0.12742301    -0.99323560
H      2.42938082    -0.27465893    -2.65564007
H      1.89344358     1.24104702    -1.91912295
H      1.32905377    -2.43657675    -2.22409334
H      0.02899626    -2.56523086    -0.93214694
      16
Molecule        416 -1474.97230208   CCC1(O)CC1
C      0.14165801     1.50894309     0.18114560
C     -0.13057310     0.02671558    -0.10081555
C      0.65090530    -0.51030206    -1.28520179
O      0.35165987     0.10960781    -2.51278409
C      2.06320733    -1.01176111    -1.09609124
C      0.92972900    -1.97547990    -1.40199882
H      1.20324892     1.68650503     0.38578736
H     -0.14891583     2.13234874    -0.67153757
H     -0.42955177     1.85807474     1.04621815
H      0.11580420    -0.56940092     0.78561625
H     -1.20036598    -0.12041304    -0.29452621
H      0.74643456     0.98802309    -2.50328798
H      2.77016882    -0.81340471    -1.89402418
H      2.48939950    -1.01304129    -0.09816297
H      0.58184937    -2.63428433    -0.61377896
H      0.89318048    -2.39576168    -2.40019545
      16
Molecule        417 -1468.34893963   COC1(C)CC1
C      0.13654300     1.27622440     0.19921488
O     -0.22535173    -0.01778674    -0.23907341
C      0.59111837    -0.54228335    -1.25319423
C      0.42712836     0.10533170    -2.61150934
C      1.93461875    -1.08683603    -0.82744942
C      0.78510747    -2.02370786    -1.15134526
H      1.18781235     1.31850419     0.51866772
H     -0.02112346     2.04105167    -0.57435951
H     -0.50374259     1.51144916     1.05301221
H      0.74613276     1.15308425    -2.60620535
H      1.02809899    -0.41666135    -3.36137029
H     -0.62135059     0.06977130    -2.92561255
H      2.76828439    -1.02530112    -1.51899126
H      2.20402975    -0.98276838     0.21763021
H      0.30036134    -2.51735255    -0.31728004
H      0.82697150    -2.60392129    -2.06668688
      14
Molecule        418 -1287.25347193   OCC1(O)CC1
O     -0.08515184     1.37249442    -0.28788560
C     -0.00135236     0.00045731     0.10013166
C     -1.40305986    -0.54794135     0.04376751
O     -2.29060172     0.15531817     0.86644743
C     -1.93461574    -1.12627013    -1.24640970
C     -1.63917380    -2.01925992    -0.05456033
H      0.69799864     1.82810093     0.03242108
H      0.66196812    -0.56580908    -0.57012509
H      0.38378153    -0.09002555     1.12624697
H     -2.15977575     1.08599192     0.64352308
H     -2.97659702    -0.92948647    -1.46967775
H     -1.27987411    -1.17752898    -2.10975274
H     -0.78415675    -2.68576146    -0.09951735
H     -2.48549078    -2.40369843     0.50294258
      14
Molecule        419 -1363.23294595   CC1CCC1=O
C      0.01534642     1.61465450    -0.01970930
C      0.06207538     0.09308783    -0.00644435
C      0.67374618    -0.69833844    -1.20867583
C      1.49097650    -1.58983136    -0.22469161
C      1.11839774    -0.58992048     0.88350974
O      1.55801723    -0.34725666     1.97004940
H      0.98966619     2.03503281    -0.29009910
H     -0.72358870     1.98339260    -0.73809941
H     -0.24916540     1.99827575     0.97015188
H     -0.92393237    -0.31587135     0.25185059
H     -0.03461572    -1.21545204    -1.85697451
H      1.31906529    -0.06631907    -1.82409335
H      1.03954683    -2.57197481    -0.04940113
H      2.55881623    -1.72793881    -0.41028730
      13
Molecule        420 -1257.04767613   CC1CNC1=O
C     -0.08330116     1.57754136     0.02178616
C      0.00460945     0.05880364    -0.02887220
C      0.78920692    -0.59747797    -1.20832274
N      1.69532742    -1.16077527    -0.20455197
C      1.08104008    -0.59045293     0.88435694
O      1.32312399    -0.60026632     2.06142952
H      0.89363983     2.03659392    -0.16314487
H     -0.78636773     1.96117085    -0.72436247
H     -0.42312851     1.90294746     1.00935935
H     -0.97717326    -0.39767807     0.12677526
H      0.23829590    -1.34463552    -1.78841938
H      1.26432165     0.11748221    -1.88889056
H      2.52988451    -1.72253053    -0.28456412
      13
Molecule        421 -1242.11483330   CC1COC1=N
C     -0.14597874     1.54320425     0.08452278
C      0.01455359     0.03238404    -0.02706596
C      0.89388239    -0.54051512    -1.16282042
O      1.79623339    -1.13321850    -0.17655678
C      1.05822115    -0.61350847     0.86805026
N      1.24198146    -0.66915560     2.10646879
H      0.81844506     2.05086209    -0.01696027
H     -0.81811489     1.92497916    -0.69040274
H     -0.56238103     1.80694810     1.06047549
H     -0.95484583    -0.46763019     0.05344139
H      0.44645451    -1.30998710    -1.79628897
H      1.41885018     0.19907552    -1.77398626
H      2.08602267    -1.19620969     2.33670162
      12
Molecule        422 -1193.19984268   CC1COC1=O
C     -0.15565234     1.55500965     0.06494974
C      0.00650894     0.04408910    -0.04806912
C      0.88495480    -0.53785340    -1.17421028
O      1.78987249    -1.12305573    -0.18260653
C      1.06156615    -0.60254809     0.85948298
O      1.29167835    -0.68738372     2.02205188
H      0.80539982     2.06661447    -0.04788484
H     -0.83685458     1.93378907    -0.70286939
H     -0.56474532     1.81951989     1.04396762
H     -0.95863475    -0.46177198     0.04812546
H      0.43964476    -1.31509280    -1.79814823
H      1.41229764     0.19488874    -1.78975832
      13
Molecule        423 -1236.88203184   CC1NCC1=O
C      0.05478231     1.58699954    -0.03081530
C      0.02501167     0.06836337     0.04442707
N      0.95317183    -0.65638973    -0.87446784
C      1.48632581    -1.52221265     0.21071000
C      0.75380742    -0.61866339     1.21562009
O      0.76919197    -0.47290961     2.40029759
H      1.08402361     1.95241338     0.01696812
H     -0.38997401     1.93906096    -0.96670513
H     -0.51050563     2.01567659     0.80258713
H     -1.01423635    -0.29511839    -0.00250336
H      0.48553869    -1.16644620    -1.61429760
H      1.10596531    -2.55342271     0.23566570
H      2.57902515    -1.55069104     0.28219383
      12
Molecule        424 -1172.61188451   CC1OCC1=O
C      0.10880805     1.54967374    -0.05759333
C     -0.03371233     0.04490183     0.07756318
O      0.78213657    -0.71091829    -0.85668431
C      1.48404288    -1.43375497     0.17345250
C      0.70647858    -0.64625974     1.23550098
O      0.69447059    -0.57563605     2.42544200
H      1.15531151     1.85411094     0.03176333
H     -0.26629353     1.87844030    -1.03099509
H     -0.47074918     2.04893672     0.72497954
H     -1.08906528    -0.25769591     0.01211477
H      1.28112539    -2.51270841     0.15946821
H      2.56865218    -1.26889686     0.15423576
      13
Molecule        425 -1255.68347055   CN1CCC1=O
C     -0.03527978     1.43904464     0.00888757
N     -0.01462727     0.00100886     0.00142431
C     -1.07931634    -1.00377721     0.00192223
C      0.03665124    -2.08765625    -0.01174762
C      1.02567970    -0.89691953    -0.01100910
O      2.21965853    -0.74575688    -0.01818162
H      1.00187966     1.78307262     0.00266947
H     -0.54640471     1.84077108    -0.87499629
H     -0.53275437     1.83189746     0.90447200
H     -1.70832384    -0.98689747     0.89943696
H     -1.71936770    -0.97595059    -0.88748845
H      0.09184689    -2.71955764     0.87617940
H      0.08037805    -2.70886709    -0.90782060
      12
Molecule        426 -1118.81612524   NC1COC1=N
N      0.07967766     1.48701627     0.14706424
C     -0.01166722     0.05297888    -0.00848914
C     -1.42158682    -0.55986226    -0.17375122
O     -0.99465692    -1.23083877    -1.40093886
C      0.24461008    -0.62263570    -1.35788143
N      1.18819402    -0.61967641    -2.18277082
H      1.05352598     1.76049600     0.23470947
H     -0.27036132     1.95387904    -0.68535521
H      0.55824448    -0.42629032     0.79227781
H     -1.75116185    -1.27899553     0.57886252
H     -2.21034913     0.16937569    -0.37900009
H      0.96774095    -1.17556730    -3.01121569
      11
Molecule        427 -1069.37339916   NC1COC1=O
N      0.06689416     1.49976079     0.17117505
C     -0.02364273     0.06916676     0.00452836
C     -1.42603494    -0.55457922    -0.15682078
O     -1.00996684    -1.20342901    -1.40027091
C      0.22673135    -0.60148590    -1.36984207
O      1.07680294    -0.63973163    -2.19948708
H      1.03591586     1.78221091     0.27475886
H     -0.29216538     1.98393084    -0.64667366
H      0.56440414    -0.42033954     0.78600914
H     -1.73635237    -1.29116458     0.58602835
H     -2.22458721     0.16778652    -0.34218273
      12
Molecule        428 -1174.65003527   OC1CCC1=O
O      0.57513282     1.01511163     0.63191854
C      0.02260347    -0.14101355     0.08513742
C     -1.52007890    -0.28038935    -0.18497911
C     -1.20666470    -1.01222185    -1.52788580
C      0.19045577    -0.38594777    -1.41789994
O      0.97288008     0.06956675    -2.20454926
H      0.91386837     1.54482457    -0.10049316
H      0.36154239    -1.01375448     0.66005833
H     -2.09206597    -0.82945165     0.56265970
H     -1.97198049     0.69932809    -0.35371157
H     -1.18321106    -2.10066626    -1.42200326
H     -1.78211861    -0.74974657    -2.41678247
      11
Molecule        429 -1067.49338079   OC1CNC1=O
O      0.03217034     1.42848168     0.16312197
C      0.02226536     0.02814628     0.07233238
C     -1.39794585    -0.59466280    -0.03510381
N     -0.97099897    -1.16921729    -1.31977152
C      0.25028872    -0.54778635    -1.35446538
O      1.11649596    -0.45024233    -2.18295737
H      0.82438620     1.73820140    -0.29131322
H      0.65114558    -0.44607197     0.83803552
H     -1.66274964    -1.33486610     0.72458688
H     -2.17840451     0.16645806    -0.11934843
H     -1.48685128    -1.65627369    -2.03838473
      11
Molecule        430 -1052.63583909   OC1COC1=N
O      0.12785381     1.39396116     0.14446622
C      0.01695992    -0.00140751     0.04875299
C     -1.42001707    -0.51451291    -0.16350767
O     -1.01728123    -1.12529679    -1.43559154
C      0.25343315    -0.60848985    -1.32610685
N      1.22758553    -0.60436143    -2.11351582
H      0.97730308     1.64091045    -0.23924717
H      0.56002785    -0.51871861     0.85113200
H     -1.79239954    -1.26815865     0.53238152
H     -2.15090406     0.28061560    -0.32225912
H      1.01193081    -1.07286779    -2.99500199
      10
Molecule        431 -1002.44010165   OC1COC1=O
O      0.08484637     1.41650382     0.17882883
C      0.00762695     0.02293879     0.06198356
C     -1.41606868    -0.51333985    -0.14587731
O     -1.01729274    -1.10580684    -1.42778995
C      0.24393293    -0.57562888    -1.34224494
O      1.11652575    -0.61095121    -2.14763034
H      0.99605132     1.68127988     0.00978996
H      0.57437816    -0.50317001     0.84243427
H     -1.76748470    -1.28064012     0.54485390
H     -2.16266392     0.26868695    -0.29220625
      18
Molecule        432 -1661.40975789   CC1CCC1C
C     -0.59012928     1.38105371    -0.07852503
C      0.07653492     0.01422734    -0.03109637
C      1.46012474    -0.18340435    -0.71052910
C      1.85962198    -1.12640549     0.45539517
C      0.69445111    -0.53269857     1.30303270
C      1.14552323     0.52219693     2.31059980
H      0.07108666     2.16840558     0.29792774
H     -0.86159824     1.64413757    -1.10731104
H     -1.50827421     1.40251766     0.51983955
H     -0.62059600    -0.73731718    -0.42011873
H      1.47219490    -0.59241268    -1.72417678
H      2.04679712     0.74106937    -0.70926029
H      1.69604721    -2.17889559     0.20726774
H      2.86858336    -1.02163263     0.86456828
H      0.07154194    -1.27211780     1.81700627
H      1.80442752     1.26856977     1.85324939
H      0.29412543     1.05474797     2.74810750
H      1.70203175     0.05405419     3.13005722
      16
Molecule        433 -1475.61549928   CC1CCC1O
C     -0.12006894     1.52562903     0.03503074
C     -0.00259295     0.00363950     0.02072451
C      1.15390462    -0.53695001    -0.87554569
C      2.04402819    -0.66604703     0.39199804
C      0.74776211    -0.59353840     1.24303918
O      0.72190381     0.21276249     2.39836705
H      0.85081590     2.00614737     0.19060186
H     -0.52404927     1.88316129    -0.91822518
H     -0.78222671     1.86097831     0.83797625
H     -0.98674369    -0.43650664    -0.16639775
H      0.92047229    -1.50759649    -1.32090294
H      1.50952411     0.12950418    -1.66520457
H      2.67469065    -1.55328418     0.49172928
H      2.65672442     0.22507811     0.55328062
H      0.37479646    -1.60523317     1.46196478
H      1.24151374    -0.22113604     3.08218711
      16
Molecule        434 -1474.57320605   CC1COC1C
C     -0.20419751     1.56099803    -0.09398772
C      0.00371631     0.05312203    -0.03488197
C      1.24890984    -0.49034047    -0.77014332
O      1.87318256    -0.88320366     0.46711409
C      0.68468351    -0.55574654     1.22763793
C      0.99071948     0.30227408     2.43884138
H      0.71932392     2.10652099     0.12374678
H     -0.53507242     1.86047675    -1.09439433
H     -0.96705120     1.89108271     0.61905636
H     -0.92456259    -0.45823591    -0.30321811
H      1.06643286    -1.34896367    -1.43026941
H      1.84825940     0.25147464    -1.31402384
H      0.18181552    -1.47841324     1.55470606
H      1.48896201     1.23381248     2.15852818
H      0.07186375     0.54412477     2.98420707
H      1.65309655    -0.24406354     3.11792887
      14
Molecule        435 -1287.51075081   CC1OCC1O
C     -0.21616972     1.51649743     0.03085128
C      0.08021524     0.03022448     0.02870372
O      1.21593258    -0.31457190    -0.80715439
C      1.95814846    -0.83351781     0.31252954
C      0.77944904    -0.56662402     1.27552841
O      0.98016179     0.37408117     2.30322040
H      0.64288262     2.08738919     0.38870018
H     -0.45962190     1.84071088    -0.98554819
H     -1.07048907     1.73624191     0.67900702
H     -0.80648118    -0.53586282    -0.28651152
H      2.24673770    -1.88229975     0.16765051
H      2.85070932    -0.23469900     0.53646754
H      0.29953058    -1.47655297     1.65652302
H      1.41923477    -0.06541765     3.03762455
      14
Molecule        436 -1291.29965299   OC1CCC1O
O     -0.10326784     1.41967838     0.10997290
C      0.00899566     0.00197392     0.04683278
C      0.18545098    -0.56716971     1.47078792
C     -1.34451581    -0.83726078     1.54120799
C     -1.40815057    -0.65998375    -0.00418064
O     -2.43490986     0.10921248    -0.56757512
H     -0.22220809     1.73681546    -0.79180845
H      0.73970726    -0.29695481    -0.71452280
H      0.78329162    -1.48173674     1.47365474
H      0.60419346     0.13407372     2.19466605
H     -1.67843761    -1.79274414     1.95119340
H     -1.88029798    -0.03124043     2.05000830
H     -1.39865422    -1.61821088    -0.53149030
H     -2.32883438     0.99302693    -0.19206161
      11
Molecule        437 -1078.44969612   N=C1CN=CN1
N     -0.07454086     1.29732978     0.00754585
C      0.00072857     0.03063129     0.00073072
C     -1.16792230    -0.95369995     0.00260029
N     -0.58721035    -2.30524317    -0.00785747
C      0.67618293    -2.13380418    -0.01443718
N      1.11442239    -0.81595375    -0.01001386
H      0.84724760     1.73752728     0.00438175
H     -1.79851101    -0.81319446     0.88664001
H     -1.80896262    -0.80408726    -0.87238819
H      1.40496015    -2.93847695    -0.02293628
H      2.07381088    -0.51301391    -0.01470057
      12
Molecule        438 -1246.16164186   O=C1CC=CC1
O      0.00164977     0.03011390     0.00377147
C     -0.01465853     1.23200529     0.01059608
C     -1.27267701     2.11892022     0.03224308
C     -0.71292615     3.51532940     0.03207668
C      0.62138787     3.53353496     0.01438978
C      1.21882962     2.15291474    -0.00080450
H     -1.90391900     1.89350714    -0.83717005
H     -1.88019519     1.88427607     0.91600606
H     -1.34447633     4.39607634     0.04510318
H      1.22880102     4.43118646     0.01099220
H      1.85575169     1.93524512     0.86644510
H      1.83270092     1.94449505    -0.88673991
      11
Molecule        439 -1141.40144605   O=C1CC=CN1
O      0.01005334    -0.01121989     0.00301119
C     -0.03069022     1.19647927     0.01048960
C     -1.26011039     2.12362988     0.03198065
C     -0.66540817     3.50871555     0.03147661
C      0.66637375     3.39481919     0.01288930
N      1.06127600     2.04971171     0.00030596
H     -1.89075389     1.91059758    -0.83899021
H     -1.86698756     1.90114123     0.91736357
H     -1.22527638     4.43069324     0.04396063
H      1.42203859     4.16755915     0.00683542
H      2.00947289     1.71361964    -0.01453444
      10
Molecule        440 -1029.19208533   O=C1CN=CN1
O      0.00684727    -0.02633178     0.00349809
C     -0.03019345     1.17757958     0.01056685
C     -1.22229281     2.14530814     0.03143761
N     -0.66933044     3.50364293     0.03087694
C      0.59873308     3.35709099     0.01277525
N      1.06136950     2.04614809    -0.00028948
H     -1.86381468     1.98308687    -0.84148147
H     -1.84009555     1.97417821     0.91962726
H      1.30877498     4.17781352     0.00712420
H      2.02185295     1.74423830    -0.01523014
       9
Molecule        441  -961.98331116   O=C1CN=CO1
O      0.02338992     0.00585816     0.00289435
C     -0.04866698     1.19159814     0.01028184
C     -1.23293991     2.15164625     0.03188807
N     -0.65024383     3.49195829     0.03102187
C      0.60191613     3.30379230     0.01264559
O      1.08221539     2.01723113    -0.00095125
H     -1.87399117     1.99386612    -0.84161796
H     -1.84952420     1.98436987     0.92110007
H      1.36775598     4.06976090     0.00614823
      11
Molecule        442 -1126.46985824   N=C1OCC=C1
N     -0.04786857     1.30230942     0.00978085
C     -0.03961768     0.03652313     0.00342872
O      1.09225570    -0.74845453    -0.00743325
C      0.72025206    -2.12772956    -0.01197421
C     -0.78095941    -2.12060523    -0.00270287
C     -1.20551293    -0.85764816     0.00618573
H      0.90605095     1.66686212     0.00571935
H      1.13926255    -2.61318242    -0.90393665
H      1.15016367    -2.62196645     0.86992157
H     -1.37773817    -3.02278858    -0.00350334
H     -2.21782683    -0.48263954     0.01428932
      12
Molecule        443 -1250.91377107   O=C1CCC=C1
O     -0.01138299    -0.02076744     0.00389361
C     -0.00595598     1.18782877     0.00997438
C     -1.24832227     2.09727443     0.03153013
C     -0.70256946     3.53813048     0.03125550
C      0.79679288     3.36214471     0.01000870
C      1.17806169     2.08013325    -0.00161786
H     -1.87198952     1.87471680    -0.83889696
H     -1.84786273     1.86596925     0.91651257
H     -1.03839857     4.11866824    -0.83656109
H     -1.01465452     4.11003667     0.91354328
H      1.46895704     4.21409045     0.00516440
H      2.19061912     1.69811332    -0.01730613
      11
Molecule        444 -1141.90157110   O=C1NCC=C1
O     -0.02381470    -0.05229363     0.00314478
C      0.00603955     1.15985868     0.01017612
N     -1.08334510     2.00753383     0.02819794
C     -0.72382701     3.40426613     0.03133169
C      0.78271924     3.34088122     0.01112582
C      1.19206199     2.07206759    -0.00145634
H     -2.02584408     1.65850432     0.03880482
H     -1.11484628     3.94244461    -0.84510308
H     -1.09161046     3.93250492     0.92372201
H      1.39454509     4.23336908     0.00769415
H      2.20337961     1.69242025    -0.01728394
      13
Molecule        445 -1257.01253560   N=C1CCCO1
N     -0.05060659     1.27602792    -0.07468067
C     -0.03066446     0.01431133    -0.05442445
C     -1.24082742    -0.89643012    -0.04250030
C     -0.66235954    -2.24233533    -0.50043923
C      0.78183580    -2.14385731     0.00850339
O      1.10840158    -0.74520392    -0.04179699
H      0.90089447     1.64794965    -0.06214916
H     -1.62657190    -0.95777541     0.98194745
H     -2.03717376    -0.49981100    -0.67204097
H     -1.18919222    -3.11065469    -0.10002590
H     -0.67197835    -2.31121031    -1.59257818
H      0.87313569    -2.49342981     1.04513989
H      1.50889570    -2.68039224    -0.60533744
      11
Molecule        446 -1066.35758865   N=C1COCO1
N     -0.05317726     1.27062330     0.03883344
C     -0.01713085     0.01514684    -0.04082308
C     -1.20893407    -0.91748214    -0.11612976
O     -0.64320083    -2.15580134    -0.52266043
C      0.68192781    -2.13455796    -0.06992256
O      1.10163818    -0.76868331    -0.07659169
H      0.88748602     1.66297848     0.09648870
H     -1.69757142    -0.99354244     0.86708452
H     -1.94378343    -0.59357524    -0.85411840
H      0.77297591    -2.52366867     0.95738537
H      1.31069398    -2.70854102    -0.75512113
      11
Molecule        447 -1072.68413912   N=C1OCCO1
N     -0.06975634     1.26825680    -0.22337841
C      0.00334417     0.03137171    -0.01741015
O      1.02064302    -0.64238074     0.59886477
C      0.79342593    -2.04827824     0.46727142
C     -0.70533334    -2.11494240     0.15905120
O     -0.97161897    -0.82877672    -0.40054134
H      0.77897190     1.72640210     0.09946493
H      1.40593886    -2.44194453    -0.35207510
H      1.07358099    -2.54175223     1.39969146
H     -0.97101540    -2.87908591    -0.57346949
H     -1.30949608    -2.25256649     1.06350101
      14
Molecule        448 -1379.50489399   O=C1CCCC1
O      0.00452498     0.01886656    -0.17512512
C     -0.01313966     1.21121501    -0.01336241
C     -1.26878412     2.08145234     0.13515777
C     -0.75109211     3.44704039     0.61157182
C      0.65703311     3.55321465    -0.01710869
C      1.21607966     2.12569707     0.08024209
H     -1.72722679     2.15808918    -0.86020849
H     -2.00274211     1.60235263     0.78714932
H     -1.40247619     4.27799844     0.33044870
H     -0.66902985     3.45390199     1.70499821
H      0.57049498     3.84882700    -1.06948150
H      1.28509528     4.29777169     0.47785729
H      1.67609594     1.94762325     1.06180771
H      1.96101959     1.85919404    -0.67299221
      13
Molecule        449 -1273.38739520   O=C1CCCN1
O     -0.02677569     0.02194048    -0.40273167
C     -0.05305831     1.20677226    -0.15435894
C     -1.25256678     2.03676003     0.31962441
C     -0.79378046     3.49617184     0.17113173
C      0.74840750     3.41209339     0.25624659
N      1.01146783     2.06878486    -0.22815182
H     -2.14554065     1.78273860    -0.25359471
H     -1.44849244     1.76915121     1.36461210
H     -1.08158832     3.88016997    -0.81199533
H     -1.20922124     4.16716513     0.92536578
H      1.24127022     4.16627746    -0.36528380
H      1.10128063     3.54856971     1.28924045
H      1.93931409     1.70579378    -0.37888542
      12
Molecule        450 -1206.60218992   O=C1CCCO1
O      0.03002038     0.00373061     0.23279635
C     -0.04039852     1.19525857     0.16525782
C     -1.28550272     2.07300541     0.06097915
C     -0.77217835     3.46837034     0.42638234
C      0.70740925     3.37532017     0.01835223
O      1.06609778     1.99197675     0.16394769
H     -1.64473519     2.02288808    -0.97359961
H     -2.07673036     1.68476466     0.70288340
H     -1.29159639     4.28229393    -0.08276561
H     -0.85532066     3.63549120     1.50438088
H      0.86359054     3.66869403    -1.02694861
H      1.37754666     3.96268677     0.64927268
      12
Molecule        451 -1186.47043113   O=C1CCOC1
O      0.02593285     0.00672395     0.03649859
C     -0.01995766     1.20683430     0.04578769
C     -1.26274932     2.09792500     0.12556818
C     -0.65901219     3.46194643     0.46951552
O      0.63815648     3.46351012    -0.13407029
C      1.17698973     2.16444551    -0.00197537
H     -1.73683057     2.11085206    -0.86285198
H     -1.98496942     1.70935158     0.84567082
H     -1.20896620     4.31300819     0.06359964
H     -0.57661561     3.58883349     1.56065873
H      1.76034401     2.04546966     0.92739503
H      1.83573544     1.94947224    -0.84824999
      10
Molecule        452 -1015.18481896   O=C1COCO1
O      0.01756376     0.01156642    -0.07212392
C     -0.04491988     1.20206012    -0.03782923
C     -1.26364179     2.10564952     0.11885526
O     -0.78261511     3.40162076    -0.18078132
C      0.60489863     3.37155922     0.04822553
O      1.03630761     2.02495152    -0.13435970
H     -2.05550578     1.83095104    -0.58094583
H     -1.65172103     2.02621256     1.14596029
H      1.10553724     4.01202516    -0.68193502
H      0.85783498     3.68252454     1.07370783
      12
Molecule        453 -1159.15996402   O=C1NCCN1
O      0.00260095    -0.03868020     0.00353724
C     -0.01382221     1.17095731     0.00982567
N     -1.11100485     1.99183081    -0.23418635
C     -0.81058989     3.37329573     0.11108436
C      0.72284591     3.39504962    -0.06840935
N      1.06070361     2.01873374     0.26251619
H     -2.01792693     1.59615829    -0.04375980
H     -1.31396813     4.08240696    -0.55128335
H     -1.08113689     3.61358743     1.14955193
H      0.98662198     3.65338604    -1.10428347
H      1.20688123     4.11063763     0.60136895
H      1.97800812     1.64983040     0.06812205
      11
Molecule        454 -1093.13153517   O=C1NCCO1
O     -0.00063900    -0.01360394     0.13316190
C     -0.02861721     1.18178346     0.05735649
N     -1.11000794     1.99451476    -0.22298370
C     -0.82014941     3.37945100     0.09577389
C      0.71665962     3.34556986    -0.01188937
O      1.07066630     1.97993146     0.23305224
H     -2.02415750     1.59533966    -0.08516224
H     -1.26721709     4.07401968    -0.62056491
H     -1.15191495     3.65778864     1.10582285
H      1.05361614     3.62555042    -1.01633014
H      1.21805311     3.97598558     0.72424545
      10
Molecule        455 -1025.92025096   O=C1OCCO1
O      0.00200739     0.00424034     0.00295930
C     -0.01411279     1.19195830     0.00964395
O     -1.12082628     1.95471493    -0.19435258
C     -0.81134967     3.33031002     0.03801813
C      0.72479335     3.35134252     0.00545869
O      1.07152391     1.98212498     0.22238040
H     -1.27198106     3.93525452    -0.74484560
H     -1.21552304     3.62821740     1.01120342
H      1.12058429     3.67104285    -0.96425041
H      1.16895692     3.95971633     0.79515153
      16
Molecule        456 -1549.81598396   CC1=CCCC1
C     -0.17873962     1.48563361     0.05350841
C     -0.00144170     0.00143560    -0.00873707
C     -0.09081438    -0.78230488    -1.08544718
C      0.20298550    -2.23143886    -0.78260494
C      0.18083078    -2.27376089     0.76822098
C      0.37200740    -0.80488313     1.22027066
H      0.73256193     1.97900218     0.41656564
H     -0.42391264     1.90668544    -0.92550144
H     -0.97789694     1.76201240     0.75353665
H     -0.30917620    -0.42700277    -2.08769030
H     -0.52377923    -2.92043622    -1.22873769
H      1.18406700    -2.52299068    -1.18555544
H     -0.79631032    -2.63298030     1.10636286
H      0.93251761    -2.94857104     1.18573322
H      1.41241518    -0.59412848     1.50981943
H     -0.24057334    -0.55026332     2.09400366
      14
Molecule        457 -1358.37163009   CC1=CCOC1
C     -0.05573476     1.49001612     0.04231181
C      0.01160695    -0.00125319    -0.01905279
C     -0.04839461    -0.80652396    -1.07624719
C      0.06240265    -2.24060275    -0.64783304
O      0.19411503    -2.19705450     0.77215128
C      0.16982880    -0.84757510     1.21992328
H      0.85132563     1.90932769     0.49564102
H     -0.17253204     1.92766201    -0.95203416
H     -0.89673233     1.82352590     0.66324962
H     -0.16073768    -0.50388823    -2.11062247
H     -0.82428806    -2.83515832    -0.92149433
H      0.93600637    -2.74874488    -1.08738560
H      1.09987519    -0.61408057     1.76487845
H     -0.66085461    -0.70066019     1.93046999
      13
Molecule        458 -1257.08407168   CC1=NCCO1
C     -0.06741667     1.46879008     0.04962330
C      0.02735916    -0.01465357    -0.05964777
N     -0.15401101    -0.70908944    -1.10758520
C      0.04735704    -2.11319866    -0.72130307
C      0.38653484    -2.06097208     0.79178529
O      0.34302440    -0.65229959     1.10506451
H      0.88630872     1.88480509     0.38928213
H     -0.32814859     1.89209231    -0.91957918
H     -0.82454277     1.74616489     0.78969349
H     -0.85919132    -2.69203273    -0.92816422
H      0.85428121    -2.55329383    -1.31699628
H     -0.34302161    -2.57657531     1.42295035
H      1.38601486    -2.43590176     1.03043597
      16
Molecule        459 -1546.02017918   CC1CC=CC1
C     -0.47111525     1.43987779    -0.01387446
C      0.16449346     0.05100061     0.01437603
C      1.13624764    -0.23697140    -1.16445180
C      2.18767867    -1.12557290    -0.54405459
C      2.11177708    -1.13326332     0.78577204
C      0.99600453    -0.25117703     1.29271359
H      0.29588888     2.22180737     0.03442496
H     -1.04851711     1.59728342    -0.93142109
H     -1.14927191     1.58708124     0.83376711
H     -0.63477291    -0.69870963    -0.03557653
H      0.62756612    -0.69879446    -2.01885938
H      1.58948651     0.69120779    -1.54542714
H      2.93082530    -1.65324964    -1.13230632
H      2.78351800    -1.66817087     1.44863570
H      1.40234257     0.67224961     1.73345878
H      0.39371879    -0.72248775     2.07831380
      13
Molecule        460 -1253.27446170   CC1CN=CO1
C     -0.18753614     1.54839853    -0.00152244
C      0.07229417     0.05113458     0.01668330
C      0.94523269    -0.48207906    -1.15408123
N      2.16437009    -1.01615267    -0.52118750
C      1.99748290    -0.85586465     0.72410733
O      0.86414874    -0.28738432     1.19494945
H      0.75401207     2.10084380    -0.08144981
H     -0.81304443     1.80823489    -0.86197945
H     -0.70278201     1.86884771     0.90800911
H     -0.87000792    -0.49789284     0.10947464
H      0.44745141    -1.27311708    -1.72421192
H      1.21067160     0.31218619    -1.86134407
H      2.70734498    -1.14056812     1.49327444
      14
Molecule        461 -1359.95358146   OC1CC=CC1
O      0.09914404     1.41000698    -0.03563480
C      0.02736297    -0.00946635     0.00456262
C      0.61434163    -0.56908256     1.32690345
C     -0.61246242    -0.74897988     2.19164737
C     -1.73335353    -0.71276002     1.46909433
C     -1.44338889    -0.50259094     0.00044068
H     -0.38407486     1.74079983     0.73054795
H      0.58332301    -0.34325884    -0.87462616
H      1.12502805    -1.52943529     1.16852904
H      1.35895610     0.12185167     1.73665042
H     -0.56092074    -0.91844146     3.26147171
H     -2.73597045    -0.84815848     1.85938226
H     -2.09144984     0.23334447    -0.48756481
H     -1.55338716    -1.44288819    -0.55804121
      16
Molecule        462 -1546.10552046   CC1CCC=C1
C     -0.04619597     1.57700699    -0.00264292
C      0.02746141     0.04633939     0.01921088
C      0.78417746    -0.56515048    -1.19254682
C      1.55068983    -1.79408038    -0.64151692
C      1.60975276    -1.51417411     0.84244024
C      0.78676851    -0.52943025     1.19683683
H      0.95831925     2.01458733    -0.00806061
H     -0.57401507     1.93397461    -0.89365628
H     -0.57602062     1.96409672     0.87452453
H     -1.00504344    -0.33702984     0.04431308
H      0.11867853    -0.81368469    -2.02361900
H      1.50402070     0.17257260    -1.56563593
H      1.01218753    -2.73309983    -0.83501068
H      2.54060041    -1.91246998    -1.09690818
H      2.22657039    -2.09147402     1.52299057
H      0.62956223    -0.17726876     2.21154479
      13
Molecule        463 -1251.82616984   CC1COC=N1
C      0.06420547     1.52667800     0.04959067
C     -0.00917557     0.00191624    -0.00822103
C      0.76971818    -0.62585158    -1.19906958
O      1.71927470    -1.52417691    -0.57386287
C      1.51165116    -1.38830028     0.75773137
N      0.61279999    -0.60817171     1.18798784
H      1.10637599     1.86115154     0.08176750
H     -0.41492648     1.97290768    -0.82837816
H     -0.43961867     1.89801549     0.94559989
H     -1.06285886    -0.30040270    -0.03209527
H      0.14420031    -1.21111620    -1.87762851
H      1.33201565     0.11302133    -1.77906328
H      2.16827167    -1.99419181     1.37273320
      14
Molecule        464 -1357.48244918   CC1OCC=C1
C      0.10072499     1.54291137    -0.05602406
C     -0.04802828     0.02612003     0.06627191
O      0.53110379    -0.61496589    -1.07776066
C      1.47877861    -1.59820993    -0.67595639
C      1.54062866    -1.49528884     0.82228387
C      0.67151099    -0.58410336     1.24163414
H      1.15784962     1.82407773    -0.06585568
H     -0.36149056     1.89192377    -0.98372668
H     -0.38971755     2.04750694     0.78332815
H     -1.12424546    -0.21797233     0.09995167
H      1.15533709    -2.59828725    -1.00968987
H      2.44937394    -1.39886551    -1.15640404
H      2.20209520    -2.09812906     1.43163597
H      0.47572514    -0.29078511     2.26536557
      14
Molecule        465 -1359.73144311   OC1CCC=C1
O     -0.09383634     1.46513567    -0.23236929
C      0.04724937     0.07394728     0.06553427
C     -1.29686845    -0.70477685     0.12438978
C     -1.36302940    -1.56183215    -1.16628419
C      0.04883855    -1.49789005    -1.69761582
C      0.81800142    -0.65196652    -1.01274739
H     -0.37245084     1.53099072    -1.15266657
H      0.55617669     0.06496775     1.03478726
H     -1.30564965    -1.35598220     1.00336881
H     -2.13137031    -0.00729393     0.22844287
H     -1.67829342    -2.59118980    -0.96032240
H     -2.07846643    -1.17293373    -1.90353656
H      0.37149281    -2.08123898    -2.55408801
H      1.85734273    -0.42517586    -1.22269127
      18
Molecule        466 -1678.47864295   CC1CCCC1
C     -0.17553089     1.52685387     0.00597153
C      0.07999436     0.02179343     0.02954194
C      0.86612034    -0.51789445    -1.17874100
C      1.33928611    -1.92376426    -0.74551885
C      1.38069769    -1.89246175     0.81341102
C      0.93104418    -0.46944890     1.21425428
H      0.76961176     2.08189156    -0.03092152
H     -0.76683869     1.81961288    -0.86842584
H     -0.71890287     1.85542192     0.89855914
H     -0.88853681    -0.49940763     0.06640385
H      0.27773532    -0.53131087    -2.10151025
H      1.73024527     0.13534398    -1.35999991
H      0.63406890    -2.68663943    -1.09047852
H      2.30944486    -2.17865913    -1.18102102
H      0.69465808    -2.63931901     1.22557706
H      2.37255003    -2.13184742     1.20681005
H      1.80336963     0.18922918     1.32145742
H      0.39377565    -0.44441023     2.16745945
      16
Molecule        467 -1491.47705613   CC1CCCO1
C      0.02004578     1.55077104     0.07196200
C      0.09898519     0.03387464     0.00843152
C      0.78057851    -0.54633144    -1.23637289
C      1.26385614    -1.90916176    -0.72281576
C      1.62906080    -1.59187130     0.73825425
O      0.87907993    -0.43644187     1.11230266
H      1.01900106     1.98941912    -0.01632499
H     -0.60649188     1.93769089    -0.73836830
H     -0.41254198     1.87308937     1.02322946
H     -0.92047703    -0.38309506     0.08703732
H      0.10705310    -0.61715855    -2.09427755
H      1.63060255     0.08510168    -1.52160361
H      0.44956206    -2.64022862    -0.76485684
H      2.10593381    -2.31695647    -1.28716904
H      1.39257702    -2.42047361     1.41746911
H      2.69954185    -1.36764252     0.84616678
      16
Molecule        468 -1488.60431778   CC1CCOC1
C     -0.11371739     1.53889593     0.00190973
C      0.08218867     0.02556830     0.00851712
C      0.90197327    -0.53941462    -1.16421315
C      1.35709810    -1.89811446    -0.61862686
O      1.42100231    -1.76749543     0.80389968
C      0.89245202    -0.50645521     1.19850913
H      0.85133271     2.05855102    -0.01141108
H     -0.67986161     1.86259688    -0.87728370
H     -0.66141051     1.87459664     0.88904849
H     -0.89939682    -0.46667645     0.01454213
H      0.33154528    -0.62485555    -2.09284171
H      1.76539008     0.10836231    -1.35877968
H      0.63918786    -2.69096230    -0.87490851
H      2.34020925    -2.20283240    -0.99640740
H      1.71174360     0.19008075     1.44496859
H      0.28929165    -0.64727562     2.10256954
      14
Molecule        469 -1303.28571136   CC1COCO1
C     -0.15078399     1.55556443     0.06669450
C      0.08212896     0.05520365     0.00035492
C      0.90471245    -0.42834111    -1.20338636
O      1.58699692    -1.56224729    -0.69259681
C      1.89913844    -1.22189876     0.63466258
O      0.86840074    -0.37990596     1.11738487
H      0.80055505     2.09568814     0.03844486
H     -0.76668199     1.88556896    -0.77692895
H     -0.66996972     1.82213959     0.99098646
H     -0.88146081    -0.47429813     0.02768084
H      0.30064727    -0.74238206    -2.05691359
H      1.61452738     0.34984226    -1.52927784
H      1.94998830    -2.14247417     1.22708241
H      2.86449045    -0.68714171     0.68979250
      14
Molecule        470 -1305.81520203   CC1OCCO1
C      0.08601235     1.56582687    -0.09598883
C      0.14550410     0.06279469     0.05026243
O      0.64665920    -0.53373537    -1.13620916
C      1.39578291    -1.68427565    -0.75903309
C      1.40183062    -1.64057029     0.78579620
O      1.03868146    -0.30194043     1.07773560
H      1.08713131     1.95439170    -0.29701019
H     -0.57542249     1.83162754    -0.92415294
H     -0.29954124     2.01671914     0.82198579
H     -0.85647311    -0.35634466     0.26872705
H      0.92625765    -2.59845595    -1.14292329
H      2.40277179    -1.60375988    -1.18361849
H      0.66849358    -2.34618115     1.20463146
H      2.37899102    -1.84193191     1.22985868
      16
Molecule        471 -1492.13594107   OC1CCCC1
O     -0.28412458     1.44460881     0.30554523
C     -0.00442864     0.07102309     0.02950675
C      0.71078101    -0.60178156     1.21189528
C     -0.42189572    -0.80613634     2.23008330
C     -1.61159259    -1.26923941     1.35916369
C     -1.36243327    -0.65363590    -0.04889401
H      0.55550106     1.89095887     0.45603190
H      0.56372337    -0.01531590    -0.90771069
H      1.11743573    -1.56907961     0.88891141
H      1.54852077    -0.00544152     1.59075840
H     -0.16978971    -1.51643767     3.02199168
H     -0.65414319     0.15301685     2.70290203
H     -1.62748136    -2.36235876     1.29455033
H     -2.57275319    -0.96540368     1.78132821
H     -2.13167458     0.06520900    -0.33990748
H     -1.33378725    -1.43022771    -0.81848731
      14
Molecule        472 -1301.45714876   OC1CCOC1
O     -0.22652391     1.44817854    -0.22368023
C     -0.01199917     0.05684014    -0.01460222
C     -1.38585510    -0.61611120    -0.06669484
C     -1.58550427    -0.77033737    -1.57611374
O     -0.29306527    -1.07791636    -2.09941539
C      0.70723893    -0.61433275    -1.19856823
H      0.62766765     1.86589978    -0.37146791
H      0.51562347    -0.11834235     0.93299813
H     -1.34226867    -1.59521895     0.42043771
H     -2.15030921    -0.00795360     0.42019207
H     -2.26493716    -1.58310334    -1.84960921
H     -1.96207794     0.16538770    -2.01226580
H      1.37352088     0.09654480    -1.70820323
H      1.31554326    -1.46644222    -0.86322981
      18
Molecule        473 -1659.28689335   CC1C(C)C1C
C     -0.16647745     1.55907827     0.01349104
C      0.03182704     0.05789982     0.05058780
C      1.36806074    -0.60813600    -0.21933252
C      2.62647087     0.16696806    -0.55057595
C      0.76545634    -0.65344724     1.17246529
C      1.36654025     0.07260268     2.35809219
H      0.69043122     2.11232607     0.40454542
H     -0.33569452     1.90498154    -1.01262728
H     -1.04025792     1.85150841     0.60694410
H     -0.82779203    -0.48302414    -0.33925796
H      1.30149882    -1.54436284    -0.76937254
H      2.70364302     1.10902549    -0.00296585
H      3.52033033    -0.42107252    -0.31306680
H      2.66619541     0.40797352    -1.61900378
H      0.34128872    -1.61648126     1.44844038
H      1.79556814     1.04141028     2.09234161
H      0.60909745     0.25331401     3.12932750
H      2.16555266    -0.52212309     2.81534649
      16
Molecule        474 -1472.72268063   CC1C(C)C1O
C     -0.04222780     1.56578313     0.08641398
C      0.05245235     0.05961510    -0.03195171
C      0.70590271    -0.62569540    -1.22423029
C      1.29645079     0.14320543    -2.38678915
C      1.38386778    -0.65031218     0.11937546
O      2.55884158     0.10373307     0.23553904
H      0.89860699     2.05130787    -0.18177568
H     -0.82704903     1.96967018    -0.56228128
H     -0.28512640     1.85949195     1.11431249
H     -0.80043415    -0.46916138     0.38736632
H      0.24190631    -1.56555072    -1.51315400
H      1.89020709     0.99370504    -2.04917291
H      1.95800733    -0.50209148    -2.97468951
H      0.51161563     0.51205065    -3.05625619
H      1.40419111    -1.59390433     0.66514903
H      2.58338238     0.48095642     1.12111161
      17
Molecule        475 -1529.88000812   CC1C(C)N1C
C     -0.08563574     1.53490542     0.62623761
C      0.05677409     0.07161632     0.26312067
C      0.42162443    -0.40735939    -1.10925699
C      0.68569735     0.52227276    -2.27518579
N      1.34550386    -0.58252267     0.01575712
C      2.58624452     0.17332979     0.08177474
H      0.52438042     2.19973979     0.01249271
H     -1.12983392     1.84531650     0.51081571
H      0.19118204     1.70161994     1.67339587
H     -0.62066849    -0.56266950     0.83664577
H     -0.01846577    -1.35321503    -1.42840493
H      1.05382512     1.50524963    -1.97678001
H      1.42207929     0.08475431    -2.95876389
H     -0.23801892     0.67485719    -2.84395411
H      2.54603702     1.20728053    -0.28940474
H      2.92125943     0.20679503     1.12388389
H      3.35121495    -0.35755898    -0.49469933
      14
Molecule        476 -1284.91474414   CC1C(O)C1O
C     -0.04115870     1.55982443     0.00700221
C      0.03109101     0.04947879     0.02711345
C      1.33130286    -0.68399270    -0.26444963
O      2.51287351     0.03552985    -0.44318761
C      0.74214558    -0.70220372     1.12787100
O      1.42206224     0.08810405     2.07606751
H      0.91543019     2.01117860     0.27401620
H     -0.30574870     1.91323062    -0.99466724
H     -0.79567590     1.93035376     0.70822122
H     -0.86443951    -0.45105879    -0.33353097
H      1.30727104    -1.57945208    -0.87829996
H      2.71311508     0.43428092     0.41525900
H      0.28656905    -1.60432106     1.53124072
H      2.04395628    -0.48386526     2.53945011
      16
Molecule        478 -1520.15800392   CC12CC1CC2
C     -0.01871590     1.55088929     0.03935730
C      0.05145604     0.05132286     0.01375720
C     -0.85389267    -0.82909355     0.83199110
C      0.63544229    -0.94133978     1.02833199
C      1.24426631    -1.77847516    -0.10081248
C      0.64386699    -0.77551471    -1.14048359
H      0.94267348     2.00217519    -0.23330227
H     -0.77073889     1.92689131    -0.66589744
H     -0.29027430     1.91890082     1.03456084
H     -1.38991174    -0.32324571     1.62968441
H     -1.41086115    -1.64375314     0.37157206
H      1.09666477    -0.74499477     1.98972428
H      2.33659164    -1.77158143    -0.10527523
H      0.90412118    -2.81797416    -0.16329986
H     -0.07447659    -1.17646119    -1.86406654
H      1.42189294    -0.23748136    -1.68880840
      14
Molecule        479 -1329.23385541   CC12CC1CO2
C      0.03113288     1.50471854    -0.01404199
C      0.04739708     0.01458471     0.07611387
C     -0.88722259    -0.85945609     0.85536610
C      0.61240069    -0.99428300     1.05666682
C      1.20857356    -1.66213451    -0.17361515
O      0.55491292    -0.71146606    -1.05703829
H      1.02550548     1.89570026    -0.25103617
H     -0.65863141     1.83213448    -0.80042246
H     -0.30281193     1.94273458     0.93093106
H     -1.40933766    -0.37629371     1.67570196
H     -1.44803442    -1.63966074     0.34676151
H      1.09848001    -0.86015163     2.01371833
H      2.29825587    -1.56699473    -0.24574599
H      0.91464384    -2.69760423    -0.38561216
      14
Molecule        480 -1326.57447028   CC12CC1OC2
C     -0.02965600     1.56538453     0.02483384
C      0.03179268     0.06702983     0.01812829
C     -0.87319790    -0.83523930     0.83967677
C      0.61441925    -0.94637028     0.97888704
O      1.15642807    -1.75607328    -0.06766486
C      0.70044328    -0.79258954    -1.05548905
H      0.93409342     2.00665144    -0.25364293
H     -0.78348751     1.93808341    -0.67945476
H     -0.29593093     1.94394316     1.01684078
H     -1.38489967    -0.33108933     1.65468631
H     -1.42715622    -1.65050673     0.38087958
H      1.17885703    -0.86036894     1.90090447
H      0.06195863    -1.24804377    -1.82252451
H      1.55684553    -0.29984057    -1.53237587
      14
Molecule        481 -1334.81680715   CC12CCC1O2
C      0.05142161     1.54607607    -0.00561412
C     -0.07202887     0.06422677     0.13245874
C     -1.33966160    -0.80878274     0.03254406
C     -0.64726311    -1.84783961     0.98309163
C      0.57600294    -0.92269776     1.01818256
O      1.01115540    -0.75371350    -0.33873589
H      1.05580042     1.87359190     0.27587641
H     -0.12928924     1.85628475    -1.04137089
H     -0.67794738     2.05917760     0.62961848
H     -2.21991577    -0.34757880     0.48760913
H     -1.58568611    -1.14747578    -0.97675373
H     -1.15292670    -1.93619830     1.94770192
H     -0.46079591    -2.84404421     0.57522117
H      1.32540409    -0.80199090     1.79316569
      14
Molecule        482 -1332.50819982   OC12CC1CC2
O     -0.05684684     1.42908571     0.04110795
C     -0.01112848     0.04554936     0.05089509
C     -0.28984764    -0.78032473    -1.17269934
C     -1.18750787    -0.91943848     0.04025688
C     -0.49335360    -1.79664939     1.08910434
C      0.70114141    -0.78319025     1.12726649
H      0.65885853     1.75230183    -0.51705301
H     -0.72950005    -0.21953523    -1.99163441
H      0.36603934    -1.59496938    -1.47574207
H     -2.24858672    -0.71137340    -0.01825059
H     -1.02814048    -1.84800373     2.03971545
H     -0.25245313    -2.81486130     0.76654119
H      1.69810869    -1.16452383     0.88057440
H      0.74957225    -0.24793657     2.07819498
      12
Molecule        483 -1137.79012906   OC12CC1OC2
O     -0.05203717     1.44209338     0.04379880
C     -0.01458751     0.06408518     0.02777710
C     -0.28783643    -0.78340495    -1.19682140
C     -1.13650303    -0.93939146     0.03994915
O     -0.47684374    -1.77216622     0.99620148
C      0.60090665    -0.80251441     1.12659437
H      0.61684665     1.77212463    -0.56604161
H     -0.76929601    -0.23475968    -2.00140742
H      0.38164360    -1.58342210    -1.50291999
H     -2.21588687    -0.85937011     0.07979627
H      1.58852351    -1.24627061     0.95380996
H      0.56802300    -0.31707165     2.10841404
       8
Molecule        484  -970.12210897   C#CC#CC#C
C      0.07198183    -5.13850399    -0.02785870
C      0.05433286    -3.92940670    -0.01662483
C      0.03584506    -2.57656810    -0.00791702
C      0.01979025    -1.35920654    -0.00082148
C      0.00215564    -0.00633514     0.00349188
C     -0.01372429     1.20283596     0.00603168
H      0.08861383    -6.19975876    -0.04197597
H     -0.02734837     2.26422268     0.00541551
       7
Molecule        485  -880.86014203   C#CC#CC#N
C      0.05354458    -3.75708875    -0.01770163
C      0.03691880    -2.54906831    -0.01141422
C      0.01830706    -1.19598689    -0.00449956
C      0.00191012     0.01850060     0.00211115
C     -0.01683708     1.37803036     0.00916084
N     -0.03273107     2.54111771     0.01575700
H      0.06892381    -4.81968951    -0.02234431
       6
Molecule        486  -788.05086405   N#CC#CC#N
C      0.60543899     0.00000000     0.00000000
C     -0.60543899     0.00000000     0.00000000
C     -1.96759823     0.00000000     0.00000000
C      1.96759823     0.00000000     0.00000000
N     -3.12949214     0.00000000     0.00000000
N      3.12949214     0.00000000     0.00000000
      12
Molecule        487 -1235.30510054   C#CCCC#C
C      0.00888990    -1.21697144    -0.00462295
C     -0.02290373    -0.01553570     0.00184559
C     -0.01963808     1.44106637     0.00913183
C      1.41905111     2.02409753     0.00013070
C      1.42228973     3.48069900     0.00738143
C      1.39091592     4.68214626     0.01389069
H      0.01955744    -2.27869154    -0.01017895
H     -0.56425591     1.82361317    -0.86149630
H     -0.54970753     1.81479183     0.89247749
H      1.96367036     1.64154629     0.87075810
H      1.94912163     1.65036801    -0.88321356
H      1.38061056     5.74386671     0.02014538
      11
Molecule        488 -1152.87106413   C#CCCC#N
C      0.01396414    -1.20901341    -0.00436642
C     -0.02312695    -0.00827377     0.00245262
C     -0.02679025     1.44768832     0.01045754
C      1.41508434     2.01960742    -0.00108312
C      1.42427754     3.48020582     0.00707105
N      1.41026665     4.63551933     0.01326676
H      0.02796966    -2.27098759    -0.01012004
H     -0.57199442     1.83023423    -0.85952683
H     -0.55410161     1.82063628     0.89550281
H      1.96585423     1.65307244     0.87074560
H      1.94790645     1.66279760    -0.88798640
      10
Molecule        489 -1069.04897676   N#CCCC#N
N      0.00013380    -1.16423291    -0.00406553
C     -0.02183412    -0.00943263     0.00213286
C     -0.02201838     1.45085241     0.00977742
C      1.42164317     2.01430911    -0.00049282
C      1.42137178     3.47458211     0.00744993
N      1.39942421     4.62938046     0.01366290
H     -0.57200765     1.81519206    -0.86331533
H     -0.55585868     1.80595423     0.89659598
H      1.97167452     1.64988862     0.87253147
H      1.95546125     1.65933380    -0.88738185
       8
Molecule        490  -935.14473117   O=CC#CC#C
O     -0.09618939    -0.03945265     0.00269277
C     -0.01705170     1.16740864     0.00778758
C      1.22480908     1.89705964     0.00005841
C      2.25567783     2.53764565    -0.00613647
C      3.40953623     3.25115627    -0.01302928
C      4.43616796     3.88721487    -0.01899203
H     -0.91871189     1.81158595     0.01918503
H      5.34019979     4.44550335    -0.02425232
       7
Molecule        491  -844.42756977   O=CC#CC#N
O     -0.07195339    -0.03793619     0.00285131
C     -0.02153134     1.16700167     0.00784100
C      1.22325437     1.91014387     0.00016745
C      2.25216358     2.54681665    -0.00602787
C      3.41320774     3.26401170    -0.01298770
N      4.39948232     3.87722704    -0.01878158
H     -0.92804108     1.80117542     0.01872164
       8
Molecule        492  -900.52189622   O=CC#CC=O
O     -0.19080349     0.15579786     0.67389502
C     -0.01403038     1.14604655     0.00722164
C      1.21412437     1.90949192     0.01445482
C      2.22757808     2.57129266     0.01010377
C      3.45443301     3.33655736    -0.01129139
O      3.64128987     4.32113580     0.66103868
H     -0.79078585     1.55036721    -0.67117799
H      4.21977911     2.93973390    -0.70686797
      11
Molecule        493 -1081.58975350   N=COCC#C
N     -0.02917682     1.11610179    -0.18176602
C     -0.27724065    -0.09261527     0.07404829
O     -0.45611695    -0.96731439    -0.94206399
C     -0.75116960    -2.31337449    -0.56261224
C     -2.09630273    -2.48023671    -0.01983899
C     -3.20082551    -2.60961983     0.43416877
H      0.09041457     1.63778002     0.68402729
H     -0.36706206    -0.54895940     1.06870531
H     -0.63452994    -2.89733059    -1.47949700
H     -0.00504263    -2.67854834     0.15664390
H     -4.18013930    -2.72632535     0.82904013
      10
Molecule        494  -996.71596027   N=COCC#N
N      0.07198171     1.15255967    -0.24445242
C     -0.17702991    -0.03824474     0.06976964
O     -0.59046189    -0.90456604    -0.89538017
C     -0.85592748    -2.22941831    -0.47370090
C     -2.10738718    -2.34713772     0.29238496
N     -3.08216495    -2.43900605     0.90483082
H      0.37646282     1.67896810     0.57160535
H     -0.09823710    -0.49461674     1.06511488
H     -0.93448601    -2.82802828    -1.38424672
H     -0.03266573    -2.63648842     0.12787120
      12
Molecule        495 -1209.39711709   O=CCCC#C
O     -0.52379399     0.61702696     0.75119008
C      0.04558845     1.03350390    -0.22298670
C      1.34477928     1.80821588    -0.20314297
C      1.24523641     3.11309053    -1.02754781
C      2.51980478     3.81132032    -1.12356976
C      3.58246140     4.36849017    -1.18719308
H     -0.36764690     0.86055259    -1.24580078
H      1.62763537     2.01050954     0.83224599
H      2.11958585     1.17072251    -0.64998696
H      0.87721197     2.88047933    -2.03570790
H      0.49627927     3.77438674    -0.57422317
H      4.51592974     4.87055209    -1.25085987
      11
Molecule        496 -1126.53260918   O=CCCC#N
O     -0.50299233     0.61709843     0.76241990
C      0.04998302     1.03649229    -0.21807512
C      1.35217646     1.81307998    -0.20582133
C      1.24032604     3.10929695    -1.03869636
C      2.52117755     3.79941990    -1.16273965
N      3.54204133     4.33267328    -1.25306711
H     -0.37241400     0.86529078    -1.23661542
H      1.63536783     2.02375586     0.82746909
H      2.12570832     1.17198805    -0.64879698
H      0.86879621     2.88305879    -2.04545179
H      0.51691876     3.79330080    -0.58120783
      11
Molecule        497 -1103.25891049   O=CNCC#C
O      0.05538630     0.21288146    -0.91572438
C      0.04893626     1.25587514    -0.29805099
N      1.12119905     1.78688662     0.34954058
C      2.43981474     1.16650353     0.29823262
C      3.48634674     2.11973446    -0.05515330
C      4.34328951     2.91882593    -0.32001437
H     -0.85061889     1.89237016    -0.18945608
H      1.03002120     2.68497396     0.79665387
H      2.68117173     0.69286875     1.25948151
H      2.36732694     0.36417056    -0.44297386
H      5.10678233     3.61379112    -0.56924150
      10
Molecule        498 -1019.58868042   O=CNCC#N
O      0.07772782     0.20048098    -0.90218324
C      0.04482454     1.24392104    -0.29074632
N      1.11562789     1.80553558     0.34591566
C      2.43066949     1.19784112     0.28352634
C      3.43144438     2.08989499    -0.31376260
N      4.21812023     2.80898046    -0.75885114
H     -0.86857743     1.85543151    -0.17135987
H      1.00840447     2.69925728     0.79863747
H      2.78059546     0.89383722     1.27727224
H      2.32399494     0.29468192    -0.32541328
      10
Molecule        499 -1031.56658116   O=COCC#C
O      0.19151103     0.08957630    -0.10241842
C      0.32981985     1.26660316    -0.23138456
O      0.61026739     2.08109667     0.80956463
C      0.79256339     3.47417719     0.50354200
C      2.14564162     3.77420134     0.05435136
C      3.25960813     4.01652828    -0.32292189
H      0.23412914     1.80991620    -1.19149131
H      0.05908122     3.79307971    -0.24847069
H      0.56430160     4.00348646     1.43209538
H      4.24618289     4.23159173    -0.65348174
       9
Molecule        500  -945.89710592   O=COCC#N
O      0.03848106     0.05854325    -0.00862740
C      0.18027868     1.22470078    -0.18807884
O      0.73827233     2.03606072     0.75099785
C      0.87911793     3.41192902     0.41488534
C      2.18388525     3.69499371    -0.19650523
N      3.20399492     3.92528281    -0.68578107
H     -0.12507277     1.77134361    -1.10082810
H      0.08431895     3.74106879    -0.26607309
H      0.78188191     3.97488700     1.34610979
      11
Molecule        501 -1057.29697943   N=COCC=O
N     -0.06461399     1.23839939    -0.02260289
C     -0.11677916    -0.01713730     0.05392554
O     -0.84209013    -0.71634603    -0.84994046
C     -0.97464671    -2.11019955    -0.64339006
C     -2.29415396    -2.45073138     0.04404180
O     -2.59491108    -3.56828023     0.36448194
H      0.53578835     1.60998500     0.71023259
H      0.38948301    -0.65537065     0.79203335
H     -0.95821610    -2.59286014    -1.62640775
H     -0.14505336    -2.52549247    -0.05605483
H     -2.95640078    -1.57269137     0.21297450
      12
Molecule        502 -1184.00180888   O=CCCC=O
O     -0.06708880    -0.07620208     0.01188556
C     -0.02426632     1.11919208    -0.11199426
C      1.24129500     1.94788700    -0.03789435
C      1.48063209     2.71248418    -1.35926979
C      2.74610005     3.54136249    -1.28530260
O      2.78873819     4.73672243    -1.40957016
H     -0.94802897     1.71186689    -0.30686474
H      1.12654228     2.67262869     0.77963158
H      2.07803674     1.28473064     0.19937301
H      1.59543919     1.98773850    -2.17678745
H      0.64384458     3.37556616    -1.59658470
H      3.66996074     2.94890572    -1.09024553
      11
Molecule        503 -1079.32318930   O=CCNC=O
O     -0.33106008     0.25653650     0.32821104
C      0.17292707     1.32810769     0.12464525
C      1.46966944     1.52643303    -0.64781814
N      1.46113027     2.73973675    -1.43815403
C      2.25735861     3.80857394    -1.14362794
O      3.02122598     3.86360074    -0.20576240
H     -0.27720904     2.27638911     0.49767625
H      2.28351583     1.64117305     0.07923693
H      1.66724618     0.63783566    -1.25510190
H      0.87593899     2.78963169    -2.25688535
H      2.12489384     4.63270808    -1.87029222
      10
Molecule        504 -1007.27004203   O=CCOC=O
O     -0.09596634     0.09852767     0.25106206
C      0.17985409     1.11700385    -0.32055275
C      1.32258164     2.02611564     0.11758230
O      1.25796960     3.26116022    -0.58259777
C      2.30624714     3.61436987    -1.36222884
O      2.32643947     4.62595754    -1.98946718
H     -0.36915532     1.47895278    -1.21719061
H      1.24509488     2.21658206     1.19249447
H      2.27501713     1.50890156    -0.06658352
H      3.12236556     2.86527335    -1.34184461
      12
Molecule        505 -1255.89431373   CC#CC#CC
C     -0.01804761     1.47583128     0.01025230
C      0.00201552     0.02398069     0.00181262
C      0.01848676    -1.18624564    -0.00500484
C      0.03676184    -2.54646828    -0.01224909
C      0.05301761    -3.75669985    -0.01865949
C      0.07258745    -5.20856084    -0.02649998
H      0.99780197     1.88724961     0.00281432
H     -0.54271679     1.87103212    -0.86713639
H     -0.52569977     1.86090155     0.90203072
H     -0.94339784    -5.61964513    -0.01903055
H      0.58022522    -5.59414619    -0.91806299
H      0.59702190    -5.60358937     0.85110683
      12
Molecule        506 -1238.75452009   CC#CCC#C
C      0.02802040     1.50128045     0.00988433
C      0.01260106     0.04561709     0.00221902
C     -0.00234629    -1.15684546    -0.00409294
C     -0.01466742    -2.62120815    -0.01185901
C     -1.36091537    -3.19830272    -0.00214300
C     -2.45886726    -3.68387987     0.00569981
H      1.05310628     1.88775922     0.00222248
H     -0.48639875     1.90876453    -0.86727874
H     -0.46960178     1.89927309     0.90098488
H      0.52763918    -2.99027232    -0.89362096
H      0.54429580    -2.99968655     0.85539208
H     -3.43231300    -4.10765749     0.01275328
      11
Molecule        507 -1156.35813424   CC#CCC#N
C      0.00724120     1.48690229     0.02834540
C      0.00154863     0.03324862    -0.03495471
C     -0.00671623    -1.16761018    -0.08612751
C     -0.01231419    -2.62688121    -0.14970802
C     -1.30442330    -3.21592432     0.22898461
N     -2.31432300    -3.69123357     0.52429814
H      0.76048394     1.84992294     0.73555966
H      0.22765230     1.92544158    -0.95063994
H     -0.96682988     1.86759003     0.35319863
H      0.23407004    -2.97149454    -1.16249168
H      0.75838816    -3.04637721     0.51001552
      12
Molecule        508 -1216.36560975   CC#CCC=O
C      0.03233380     1.50501170     0.08333379
C      0.02420936     0.04996828     0.04077648
C      0.03668495    -1.15336819     0.00756846
C     -0.01300795    -2.60693466    -0.05313928
C     -1.41929951    -3.12687038    -0.35949946
O     -1.64185024    -4.07580010    -1.06055302
H      0.98684828     1.90481805    -0.27593680
H     -0.76009769     1.92537391    -0.54540508
H     -0.12009006     1.87538762     1.10290541
H      0.67320621    -3.02104397    -0.79924338
H      0.27550655    -3.03911119     0.91793889
H     -2.23369331    -2.55592323     0.13747631
      12
Molecule        509 -1138.14090685   CN=CNC=O
C     -0.14926668     1.57779377     0.10647571
N      0.03890653     0.14411790     0.14300566
C     -0.95495458    -0.57661140    -0.13983036
N     -0.94618598    -1.97376371    -0.15270611
C      0.09148573    -2.84904222     0.12511116
O      1.21460701    -2.56169633     0.43822440
H      0.55615160     2.01930303    -0.60652671
H     -1.17010340     1.88966399    -0.17234223
H      0.08739519     2.00100361     1.08920500
H     -1.94668727    -0.18145037    -0.40978605
H     -1.82204718    -2.40882522    -0.39859518
H     -0.26359672    -3.89524809     0.01628292
      11
Molecule        510 -1070.79972818   CN=COC=O
C     -0.02273812     1.41978162    -0.07648100
N     -0.05073443    -0.00026351    -0.36375392
C     -1.07656158    -0.63909568    -0.04241268
O     -1.14160352    -1.98499389    -0.29761650
C     -2.27262334    -2.65192253     0.06485068
O     -2.40496977    -3.81895918    -0.12240486
H      0.83391383     1.63800460     0.56963427
H      0.13167478     1.97135091    -1.00968379
H     -0.93541102     1.79884200     0.40935757
H     -1.97211963    -0.22735045     0.44274861
H     -3.02641578    -1.99710318     0.53833711
      12
Molecule        511 -1247.82579698   CCC#CC#C
C     -0.04084557     1.55553973     0.04914777
C      0.01406589     0.01709347    -0.01948280
C      0.69087709    -0.47905010    -1.20830375
C      1.25658565    -0.87700891    -2.20172471
C      1.89204819    -1.32443499    -3.31892178
C      2.45518945    -1.72341102    -4.31006186
H      0.96625698     1.98018187     0.05722257
H     -0.57413795     1.96400902    -0.81305516
H     -0.55821251     1.87275033     0.95900366
H      0.52135069    -0.37414117     0.87206779
H     -1.00502303    -0.39019052     0.00970703
H      2.95072077    -2.07255245    -5.18137239
      11
Molecule        512 -1161.35750218   CCC#CC#N
C      0.01472504     1.55615721     0.01030352
C     -0.02424690     0.01532925     0.00240295
C     -1.37597829    -0.51909897     0.01238685
C     -2.50653178    -0.94608369     0.02094656
C     -3.78219525    -1.43159882     0.03052517
N     -4.86812615    -1.84475733     0.03855923
H      1.05215686     1.90038583     0.00225398
H     -0.49250724     1.96275069    -0.86796553
H     -0.47562492     1.95326406     0.90239305
H      0.49978498    -0.36845625    -0.88206049
H      0.51653231    -0.37788717     0.87254234
      10
Molecule        513 -1054.06279563   OCC#CC#C
O     -0.00091291     1.46203647     0.00992522
C      0.00090719     0.04138822     0.00236290
C     -1.36813237    -0.45197399     0.01278097
C     -2.49359626    -0.89417494     0.02111898
C     -3.76172817    -1.38719420     0.03057773
C     -4.88600747    -1.82736536     0.03904918
H      0.91777526     1.75002301     0.00328520
H      0.51244036    -0.35619604    -0.88984032
H      0.52930005    -0.36560274     0.88038242
H     -5.87594262    -2.21093959     0.04651834
       9
Molecule        514  -966.69025969   OCC#CC#N
O     -0.01808430     1.45702077     0.01008845
C      0.00315884     0.04131867     0.00229599
C     -1.36447270    -0.46118170     0.01264109
C     -2.48634493    -0.90585186     0.02093341
C     -3.75605914    -1.40829548     0.03033251
N     -4.83456766    -1.83931531     0.03829946
H      0.89528757     1.76169106     0.00370532
H      0.51112529    -0.35931380    -0.89024475
H      0.52800425    -0.36881630     0.88063674
      12
Molecule        515 -1215.23232765   CCC#CC=O
C     -0.03706867     1.56393306    -0.01837941
C      0.01276285     0.02588936     0.02013776
C      0.70815637    -0.50494509     1.18339158
C      1.28685621    -0.94086785     2.15060016
C      1.98119976    -1.42470790     3.31421451
O      2.15345518    -2.59313261     3.57816881
H      0.97127953     1.98516047    -0.03820801
H     -0.57000107     1.90063766    -0.91179441
H     -0.55284864     1.95832593     0.86083785
H     -1.00536543    -0.38413445     0.00435729
H      0.50188052    -0.35746839    -0.88472905
H      2.36294459    -0.62241610     3.97869406
      10
Molecule        516 -1021.79186616   OCC#CC=O
O     -0.02557779     1.46800655     0.01037164
C      0.00351831     0.05070236     0.00227282
C     -1.35382769    -0.47210311     0.01241081
C     -2.46487219    -0.94441167     0.02043778
C     -3.80837095    -1.46155704     0.03042521
O     -4.08983742    -2.63794637     0.02684319
H      0.88630794     1.77673521     0.00435770
H      0.51842096    -0.34387372    -0.88924057
H      0.53541053    -0.35364698     0.87930530
H     -4.59125012    -0.67634073     0.04203428
      16
Molecule        517 -1524.84298962   CCC#CCC
C     -0.04234173     1.56973579     0.05143370
C      0.00640211     0.03185263    -0.00631555
C      0.68368819    -0.47481467    -1.19603156
C      1.24794592    -0.86134862    -2.18805715
C      1.92523257    -1.36801605    -3.37777293
C      1.97399480    -2.90589899    -3.43551188
H      0.96707030     1.99005679     0.05410887
H     -0.57227475     1.97391685    -0.81539908
H     -0.55760518     1.90303467     0.95745108
H      0.50867006    -0.35047577     0.89197806
H     -1.01602314    -0.36645915     0.03078214
H      1.42295512    -0.98570015    -4.27606677
H      2.94765257    -0.96969171    -3.41487870
H      2.50393695    -3.31006778    -2.56867888
H      0.96458782    -3.32623224    -3.43817927
H      2.48925791    -3.23919780    -4.34152953
      14
Molecule        518 -1332.17436478   CCC#CCO
C      0.27434068     1.47803868    -0.17358309
C     -0.23398024     0.07259471     0.19540159
C      0.46381939    -0.51243436     1.33506166
C      1.05778093    -0.97851075     2.27280646
C      1.75495269    -1.54043367     3.42187049
O      2.86814423    -2.31097608     2.98054917
H      1.33711892     1.45105447    -0.42847508
H     -0.27755657     1.87047108    -1.03299882
H      0.14622834     2.16981911     0.66344106
H     -1.30929653     0.11508967     0.41204132
H     -0.12989485    -0.59484514    -0.66967701
H      2.07878887    -0.72060434     4.08423848
H      1.05166260    -2.15831968     4.00439499
H      3.30065810    -2.66253707     3.76548948
      12
Molecule        519 -1139.31560458   OCC#CCO
O      0.02202722     1.23430782     0.68503427
C     -0.03826579     0.08989642    -0.15777482
C     -1.38095997    -0.47262390    -0.13411990
C     -2.48103213    -0.95928365    -0.12626523
C     -3.82399214    -1.52165118    -0.13040204
O     -3.86831706    -2.67514228     0.70094221
H      0.92588990     1.56428680     0.65501552
H      0.22548325     0.34633923    -1.19710190
H      0.67439561    -0.68528915     0.16807319
H     -4.53022667    -0.75011777     0.21736914
H     -4.10754583    -1.76683379    -1.16722896
H     -4.77262282    -3.00486766     0.68459499
      15
Molecule        520 -1362.92923137   CCN=COC
C     -0.43880328     1.22652821     0.40583227
C      0.37750462     0.03240980    -0.10057558
N      0.66077163    -1.06455414     0.80869049
C      0.24619067    -1.04177125     1.99371024
O      0.52095016    -2.07408507     2.82397434
C      0.00675830    -1.94974321     4.14205901
H      0.05502533     1.73521414     1.24084978
H     -0.55815131     1.95553752    -0.40136707
H     -1.44067147     0.92808761     0.73305577
H     -0.12457955    -0.40128504    -0.97588171
H      1.34476922     0.39161458    -0.47702040
H     -0.34397987    -0.24309840     2.46244524
H      0.41957660    -1.07308173     4.65722294
H     -1.08872882    -1.88459046     4.14540717
H      0.30976437    -2.85055486     4.67737120
      14
Molecule        521 -1336.26321648   CC#CCCO
C      0.00692287     1.46824260     0.02487203
C     -0.00329115     0.01396641    -0.04910743
C     -0.00007892    -1.18837010    -0.11300281
C     -0.02704612    -2.64384480    -0.18315525
C     -1.41588499    -3.22110346     0.11070518
O     -1.30894039    -4.63145548     0.01165846
H      0.70761786     1.82462472     0.78821131
H      0.30396044     1.91490157    -0.93060288
H     -0.98406098     1.86127189     0.27824723
H      0.28542035    -2.98823691    -1.17675524
H      0.68396431    -3.07791943     0.53065534
H     -1.73693996    -2.90600650     1.11481747
H     -2.13991908    -2.81532032    -0.61159556
H     -2.17241815    -5.01303694     0.19316412
      16
Molecule        522 -1525.42155335   CCCC#CC
C      3.07659791    -0.15649124    -0.05540311
C      1.59235146    -0.52199716    -0.11696192
C      0.67632854     0.68907499     0.15352289
C     -0.74449311     0.36214420     0.09952379
C     -1.91030470     0.06441353     0.04888704
C     -3.32313489    -0.28390530    -0.00979563
H      3.70767691    -1.02892638    -0.24992721
H      3.32882300     0.60886951    -0.79805085
H      3.34852817     0.23776703     0.93026142
H      1.34647233    -0.93811530    -1.10039958
H      1.36602019    -1.30625519     0.61411538
H      0.92097598     1.11244938     1.13754621
H      0.90144963     1.48018435    -0.57508307
H     -3.84471096     0.28905540    -0.78476928
H     -3.46311802    -1.34690511    -0.23641766
H     -3.82502144    -0.08192772     0.94321260
      14
Molecule        523 -1327.99389670   COCC#CC
C      0.10311346     1.41286926    -0.02934678
O      0.13825515     0.00782796    -0.10921795
C      0.51724261    -0.58338506     1.12027064
C      0.54172521    -2.03404082     0.99681575
C      0.56881932    -3.23430562     0.91861063
C      0.59864970    -4.68536246     0.81300645
H      1.08842897     1.83481166     0.22724005
H     -0.19554874     1.78563523    -1.01165659
H     -0.62389043     1.76391740     0.72095257
H      1.51188589    -0.21531939     1.42916937
H     -0.18569952    -0.28562261     1.91865319
H      1.58736067    -5.08458724     1.06454810
H     -0.13058752    -5.15110572     1.48492464
H      0.36169164    -5.00718558    -0.20701325
      15
Molecule        524 -1366.74197890   CCOC=NC
C     -0.04303761     1.48931994     0.06153317
C      0.11775364    -0.01793962    -0.00521792
O      0.64493573    -0.45886039     1.24937479
C      0.85172673    -1.78439058     1.36773804
N      1.31354990    -2.27256349     2.43074774
C      1.50492994    -3.70625185     2.47519678
H      0.92089365     1.97043460     0.24720387
H     -0.44541385     1.86611582    -0.88335253
H     -0.72691267     1.76720454     0.86788463
H     -0.84854431    -0.50563961    -0.19420369
H      0.80241307    -0.30194022    -0.81631338
H      0.58456040    -2.37118856     0.47311166
H      0.92203639    -4.13039229     3.30098379
H      1.21723036    -4.22764748     1.54677636
H      2.55757898    -3.93121550     2.68231853
      16
Molecule        525 -1518.84588162   CCCCC#C
C     -0.04484461     1.56163744    -0.03336812
C      0.00465318     0.03204115     0.00660384
C      0.73887681    -0.50906975     1.23675016
C      0.78496927    -2.05003268     1.27053414
C      1.48128911    -2.57780017     2.43745811
C      2.06121334    -2.98614112     3.40814023
H      0.96348963     1.98975254    -0.05055859
H     -0.57439477     1.92082919    -0.92116698
H     -0.55844945     1.96394579     0.84679033
H     -1.01749686    -0.36934178    -0.01164771
H      0.49354068    -0.34371112    -0.90225921
H      1.76459473    -0.12183160     1.26025188
H      0.25317166    -0.14752853     2.15106817
H     -0.23918551    -2.44607633     1.24774058
H      1.27096110    -2.42038357     0.35787634
H      2.57149156    -3.36003174     4.26043901
      15
Molecule        526 -1437.42276296   CCCCC#N
C      0.02039003     1.55988320     0.01016635
C     -0.00799547     0.02941598     0.00229175
C     -1.43164392    -0.53518291     0.01298870
C     -1.44526317    -2.07683267     0.00477811
C     -2.79731936    -2.63070425     0.01454034
N     -3.87394468    -3.05060997     0.02270969
H      1.04723093     1.93714658     0.00228340
H     -0.49268231     1.96970314    -0.86652429
H     -0.47565495     1.96028317     0.90089627
H      0.52406558    -0.34478541    -0.88236214
H      0.54095706    -0.35414462     0.87249711
H     -1.97051964    -0.17769055     0.89794659
H     -1.98742609    -0.16825492    -0.85752942
H     -0.92192074    -2.45599584    -0.88112075
H     -0.90515111    -2.46550550     0.87640806
      14
Molecule        527 -1307.92488886   CCNCC#N
C     -0.01668486     1.53702163     0.02109851
C     -0.00564268     0.01239203     0.01230980
N     -1.36836654    -0.51491610    -0.02725582
C     -1.40663151    -1.97049998     0.01138820
C     -2.78624002    -2.46520744     0.02257198
N     -3.87223122    -2.85688675     0.05543293
H      1.00393172     1.92977919     0.01378860
H     -0.54780451     1.92346974    -0.85293764
H     -0.51404966     1.92258657     0.91840034
H      0.51665939    -0.35072625    -0.88259922
H      0.56745077    -0.36431745     0.88055772
H     -1.90393525    -0.14281350     0.75125880
H     -0.90860028    -2.36023536    -0.88568560
H     -0.87973897    -2.41662339     0.87606540
      14
Molecule        528 -1324.17110901   CCOCC#C
C     -0.04043769     1.50937095     0.01067058
C     -0.02558870    -0.00897810     0.00235273
O     -1.36387908    -0.46932803     0.01268987
C     -1.44792233    -1.87897979     0.00590718
C     -2.84352090    -2.29855161     0.01717720
C     -3.98417864    -2.67345513     0.02596886
H      0.98166968     1.89957786     0.00299872
H     -0.56609885     1.89228060    -0.86843341
H     -0.54915392     1.88273678     0.90373826
H      0.49952560    -0.38808743    -0.89128268
H      0.51650089    -0.39763284     0.88163655
H     -0.94476481    -2.29334317    -0.88543080
H     -0.92771382    -2.30285312     0.88285898
H     -4.99540983    -2.99729811     0.03319787
      13
Molecule        529 -1240.88365972   CCOCC#N
C     -0.07208137     1.50267039     0.01094829
C     -0.02466231    -0.01390382     0.00234010
O     -1.35953720    -0.50100679     0.01237313
C     -1.41679703    -1.90268215     0.00540724
C     -2.81899532    -2.33166535     0.01647532
N     -3.91245324    -2.70161082     0.02497559
H      0.94258842     1.91115044     0.00352813
H     -0.60408001     1.87494705    -0.86860364
H     -0.58727545     1.86540769     0.90438004
H      0.50240198    -0.38514518    -0.89212564
H      0.51922610    -0.39469471     0.88260760
H     -0.92859955    -2.32727119    -0.88795482
H     -0.91172040    -2.33678462     0.88470102
      14
Molecule        530 -1324.95988842   COCCC#C
C     -0.03342871     1.38131686    -0.01708586
O      0.00352869    -0.02587967     0.00248130
C      0.67472955    -0.54111477     1.12806494
C      0.64183886    -2.06979032     1.02608867
C      1.31313464    -2.71298337     2.14712183
C      1.87286502    -3.21772257     3.08319233
H      0.97821929     1.81632915    -0.04233779
H     -0.56967716     1.68161356    -0.92041683
H     -0.55912860     1.78850423     0.86106175
H      1.71803909    -0.18744715     1.16187869
H      0.18842110    -0.21455025     2.06164571
H     -0.40421849    -2.39376759     0.97119512
H      1.10975661    -2.36695245     0.08007262
H      2.36403859    -3.67684206     3.90472777
      13
Molecule        531 -1242.88353240   COCCC#N
C     -0.03301844     1.37960011     0.03848643
O      0.00898769    -0.02979470    -0.00757556
C      0.65807672    -0.52073014    -1.15254883
C      0.62218614    -2.05108955    -1.05853557
C      1.27102240    -2.68759157    -2.20006055
N      1.78861697    -3.17446907    -3.11102409
H      0.97748682     1.81588060     0.05257424
H     -0.57814677     1.79807744    -0.82138115
H     -0.55265320     1.65785341     0.95778104
H      0.15333751    -0.18623861    -2.07301657
H      1.70101147    -0.16907998    -1.20302189
H      1.11706287    -2.36849285    -0.13482594
H     -0.41867429    -2.38554744    -0.99819990
      14
Molecule        532 -1329.01422710   OCCCC#C
O     -0.04532414     1.44346376     0.01018423
C      0.02815050     0.02726579     0.00191883
C     -1.39630404    -0.51132566     0.01256895
C     -1.43526421    -2.05114537     0.00470177
C     -2.79164814    -2.58509486     0.01470197
C     -3.91793767    -3.00445221     0.02319989
H      0.85059977     1.79244723     0.00356163
H      0.55887203    -0.34101000    -0.89213318
H      0.57572041    -0.35049492     0.88173994
H     -1.91518265    -0.13198141     0.89867806
H     -1.93188234    -0.12258980    -0.85942049
H     -0.90389568    -2.42907352    -0.87922154
H     -0.88724634    -2.43845683     0.87428684
H     -4.90923181    -3.38411749     0.03073482
      13
Molecule        533 -1247.28676634   OCCCC#N
O     -0.05889661     1.43857676     0.01021066
C      0.02516682     0.02530328     0.00189216
C     -1.39982423    -0.51456476     0.01259369
C     -1.42520628    -2.05384907     0.00465018
C     -2.78320332    -2.59284044     0.01450702
N     -3.86121946    -3.00858071     0.02270990
H      0.83322956     1.79756296     0.00341301
H      0.55585157    -0.34197263    -0.89248737
H      0.57275171    -0.35142907     0.88203926
H     -1.91857480    -0.13765815     0.89930040
H     -1.93533425    -0.12835447    -0.86003079
H     -0.90826688    -2.44148885    -0.88159076
H     -0.89159766    -2.45084324     0.87679206
      16
Molecule        534 -1493.61435338   CCCCC=O
C      0.05161535     1.57091018     0.09566208
C      0.00568379     0.04283551     0.01723962
C     -1.42140614    -0.50760279    -0.08107282
C     -1.46851325    -2.04300132    -0.17055549
C     -2.88577121    -2.56556485    -0.15412651
O     -3.37840150    -3.26678743    -0.99969622
H      1.08140429     1.93460321     0.16383919
H     -0.40449507     2.02687239    -0.78994392
H     -0.49081257     1.93940953     0.97336654
H      0.58492208    -0.29945667    -0.84986818
H      0.49714152    -0.38767953     0.89970355
H     -2.00107298    -0.17509392     0.79096076
H     -1.91932360    -0.07906696    -0.96047246
H     -0.96988333    -2.41064125    -1.07231428
H     -0.95062143    -2.46790923     0.70237188
H     -3.48045506    -2.23758134     0.73239843
      15
Molecule        535 -1389.18360004   CCCNC=O
C      0.00396731     1.50479352    -0.12199110
C     -0.10895293    -0.02159753    -0.10775837
C     -1.46550065    -0.49727795     0.42516551
N     -1.59049032    -1.94617454     0.46177685
C     -2.38069404    -2.64868462    -0.39348222
O     -3.09466629    -2.16773022    -1.24792290
H      0.97745462     1.82580262    -0.50356872
H     -0.76764181     1.95187243    -0.75786947
H     -0.11327057     1.92250250     0.88425397
H      0.03007343    -0.42165860    -1.11862380
H      0.69364621    -0.44757544     0.50912820
H     -1.63594544    -0.09377836     1.43171179
H     -2.27412494    -0.13957042    -0.21690932
H     -1.01603459    -2.46649616     1.10587067
H     -2.30542275    -3.74029994    -0.21454880
      14
Molecule        536 -1319.61225272   CCCOC=O
C      0.00823272     1.42528369    -0.11509195
C     -0.18222846    -0.08588659     0.04142126
C     -1.60459581    -0.44286750     0.45664702
O     -1.73104488    -1.85311727     0.68535341
C     -2.38046075    -2.58831012    -0.23393632
O     -2.50114336    -3.77335589    -0.15136490
H      1.03420458     1.66020978    -0.41065720
H     -0.65994959     1.83695231    -0.87950668
H     -0.19619109     1.95203826     0.82332913
H      0.05160376    -0.59767050    -0.89987602
H      0.50902586    -0.48254212     0.79300289
H     -1.87252563     0.04524340     1.39895015
H     -2.32840296    -0.12158341    -0.30478013
H     -2.79178209    -1.97420340    -1.06051677
      14
Molecule        537 -1301.09131074   CCOCC=O
C     -0.03917525     1.50988950     0.14859923
C     -0.00545245    -0.00157955     0.00659792
O     -1.33749090    -0.47982080    -0.04549270
C     -1.42887235    -1.87244075    -0.17709825
C     -2.89912829    -2.25136128    -0.21810432
O     -3.29452174    -3.38114858    -0.32697532
H      0.97824894     1.90935408     0.19235501
H     -0.55477531     1.96425038    -0.70204180
H     -0.56541954     1.79805700     1.06288304
H      0.53554794    -0.29562196    -0.90841956
H      0.52608148    -0.46164859     0.85643538
H     -0.94402519    -2.23708401    -1.09946766
H     -0.95053431    -2.40326867     0.66447993
H     -3.58440371    -1.37870395    -0.13731331
      14
Molecule        538 -1298.78897850   COCCC=O
C      0.02937620     1.39113895     0.13291305
O      0.00181364    -0.01495563     0.04914946
C     -1.30154651    -0.52884979    -0.08985363
C     -1.20220712    -2.04992486    -0.20547376
C     -2.55463721    -2.71777075    -0.11335154
O     -3.00687502    -3.47748949    -0.92974899
H      1.07468468     1.69014853     0.23874426
H     -0.38633336     1.86243000    -0.77143645
H     -0.53662454     1.75962864     1.00311391
H     -1.92205793    -0.25053930     0.78083802
H     -1.79330495    -0.10801487    -0.98294408
H     -0.71213408    -2.34634789    -1.13546317
H     -0.59383969    -2.40570618     0.63786930
H     -3.13350249    -2.45568930     0.80421502
      14
Molecule        539 -1304.04625283   OCCCC=O
O     -0.05620897     1.46413085     0.09906528
C      0.02624654     0.05168625     0.01355843
C     -1.39486219    -0.48901633    -0.08507682
C     -1.43541194    -2.02200817    -0.17672556
C     -2.85213402    -2.54939272    -0.14764288
O     -3.33285297    -3.28884951    -0.96627345
H      0.83705827     1.81866022     0.13013733
H      0.60587465    -0.26487866    -0.86868813
H      0.52318338    -0.37669815     0.90009760
H     -1.95767677    -0.14708997     0.79197740
H     -1.87853082    -0.04537428    -0.96252431
H     -0.94504553    -2.39268707    -1.08174746
H     -0.91236434    -2.45044957     0.69191972
H     -3.45239346    -2.19040826     0.72218862
      13
Molecule        540 -1201.46351488   OCCNC=O
O      0.18003665     1.23146664    -0.33838637
C     -0.11415310    -0.10923315     0.03976112
C     -1.61331928    -0.17970156     0.28787899
N     -2.35197369     0.20975768    -0.89855006
C     -3.34626500    -0.53948677    -1.43891430
O     -3.75826246    -1.58979492    -0.99106486
H      1.10040603     1.27821448    -0.61175415
H      0.16233147    -0.81628391    -0.75602992
H      0.42244820    -0.39566067     0.95674352
H     -1.91964205    -1.19608564     0.54323866
H     -1.86757865     0.47799518     1.12927015
H     -2.05626060     1.05394302    -1.36292751
H     -3.75404995    -0.07470862    -2.35879247
      13
Molecule        541 -1181.22005941   OCCOC=N
O     -0.05197360     1.41178963    -0.01924215
C     -0.00469849     0.00284892     0.03736202
C     -1.39689726    -0.60745620     0.01363314
O     -1.98821897    -0.21123961    -1.22875222
C     -3.31933819    -0.38252167    -1.35637379
N     -3.88913928    -0.08996130    -2.44282725
H     -0.54425162     1.63684371    -0.81739390
H      0.58567189    -0.42019931    -0.79005372
H      0.49072855    -0.26698456     0.97562224
H     -1.34704783    -1.70266421     0.07908681
H     -1.99123420    -0.22219691     0.85170945
H     -3.79875880    -0.77665460    -0.44973046
H     -4.88875533    -0.26724789    -2.37067945
      12
Molecule        542 -1131.24018522   OCCOC=O
O     -0.57857359     1.37899858    -0.06273646
C     -0.14181921     0.03595717     0.02040857
C     -1.31525125    -0.93652017    -0.01788347
O     -2.00642660    -0.79779490    -1.26446488
C     -3.16472011    -0.10565171    -1.26881213
O     -3.74633559     0.16468796    -2.27566443
H     -0.78715067     1.56478153    -0.98383892
H      0.56877381    -0.21239834    -0.77998385
H      0.37979172    -0.07491031     0.97754740
H     -0.97354709    -1.97378760     0.04796815
H     -1.99858845    -0.73304627     0.81565367
H     -3.50684310     0.16456813    -0.25210303
      20
Molecule        543 -1801.74723055   CCCCCC
C      0.02488443     1.58524873     0.01033122
C      0.00725330     0.05449989     0.00228384
C     -1.40861402    -0.53254987     0.01263682
C     -1.43725357    -2.06458302     0.00470934
C     -2.85312181    -2.65163198     0.01504912
C     -2.87075495    -4.18237963     0.00698383
H      1.04749602     1.97572530     0.00270140
H     -0.49235555     1.99143100    -0.86625597
H     -0.47554944     1.98194604     0.90090609
H      0.54439867    -0.31432415    -0.88150863
H      0.56111947    -0.32373515     0.87166082
H     -1.94678158    -0.16377972     0.89702496
H     -1.96350772    -0.15438875    -0.85733139
H     -0.89907428    -2.43335655    -0.87967026
H     -0.88237187    -2.44274227     0.87468569
H     -3.39027325    -2.28281486     0.89884081
H     -3.40698030    -2.27338695    -0.85432895
H     -3.89336553    -4.57285697     0.01473445
H     -2.37043101    -4.57906839    -0.88365639
H     -2.35340813    -4.58857382     0.88350274
      18
Molecule        544 -1612.40440590   CCCCCO
C      0.02413152     1.55307846     0.01008703
C     -0.00890798     0.02256334     0.00227006
C     -1.43047880    -0.55017297     0.01279125
C     -1.46506831    -2.08092517     0.00497856
C     -2.87868278    -2.64612823     0.01550431
O     -2.78713646    -4.06368637     0.00710799
H      1.05118639     1.93136586     0.00230286
H     -0.48872519     1.96492922    -0.86638881
H     -0.47187582     1.95554010     0.90051080
H      0.52426605    -0.35196864    -0.88144858
H      0.54099379    -0.36128483     0.87162372
H     -1.96419968    -0.17434107     0.89725850
H     -1.98094220    -0.16500717    -0.85728159
H     -0.94452672    -2.46597809    -0.88074516
H     -0.92770269    -2.47532598     0.87642673
H     -3.41591809    -2.28742454     0.90932317
H     -3.43287926    -2.27801544    -0.86401883
H     -3.67922866    -4.42224709     0.01366805
      18
Molecule        545 -1607.91457565   CCCCOC
C     -0.02047263     1.55153700     0.01283361
C      0.01149068     0.02092893    -0.01413966
C      0.71627971    -0.53865512    -1.25383066
C      0.74782406    -2.06027239    -1.28065086
O      1.41285692    -2.48199865    -2.45205190
C      1.49066871    -3.88082694    -2.56377747
H      0.99278166     1.96810518     0.00598468
H     -0.54672110     1.95124797    -0.86097849
H     -0.52842541     1.92465817     0.90757606
H      0.51280296    -0.34983182     0.88981494
H     -1.01512622    -0.36654779     0.02870859
H      0.21644341    -0.18347866    -2.16347615
H      1.74734636    -0.16695745    -1.30054880
H      1.26494494    -2.45017625    -0.38553428
H     -0.27919289    -2.46685013    -1.25618072
H      2.04506727    -4.33036096    -1.72376135
H      0.49233273    -4.34681783    -2.59896878
H      2.01743892    -4.10809202    -3.49405463
      18
Molecule        546 -1611.35144501   CCCOCC
C     -0.03635549     1.51137140     0.04354733
C      0.01993846    -0.01651467    -0.02526995
C      0.72870880    -0.51842833    -1.27579930
O      0.73765400    -1.92874269    -1.26157740
C      1.37471321    -2.49608990    -2.38600517
C      1.32425847    -4.00964857    -2.26115128
H      0.96824380     1.94875646     0.05163846
H     -0.57242365     1.93102560    -0.81501429
H     -0.54992392     1.84550975     0.94964920
H      0.53860160    -0.41806766     0.85287763
H     -0.99267315    -0.43568717    -0.00780688
H      0.21665615    -0.14626441    -2.18144555
H      1.76159091    -0.12770207    -1.31328909
H      0.87475008    -2.16799567    -3.31393434
H      2.42050156    -2.14809460    -2.44822453
H      1.83419893    -4.33636476    -1.35040027
H      0.28783220    -4.35602701    -2.21532148
H      1.81093001    -4.48055812    -3.12057427
      16
Molecule        547 -1424.07814659   CCOCCO
C     -0.15880553     1.48294673    -0.06417228
C     -0.07596003    -0.03394328    -0.05899429
O     -1.38445912    -0.55929674     0.05149538
C     -1.43881358    -1.97310743     0.04896016
C     -2.91124941    -2.35231127     0.01171705
O     -3.54766338    -1.82212747    -1.13357860
H      0.84132558     1.91826573    -0.14836063
H     -0.76035908     1.83265978    -0.90824218
H     -0.61924860     1.84627168     0.85888374
H      0.40151039    -0.40081324    -0.98288841
H      0.54242074    -0.38489178     0.78388723
H     -0.92519978    -2.37310278    -0.84039014
H     -0.94829160    -2.38964423     0.94456844
H     -3.01369858    -3.44168578    -0.03119046
H     -3.39366680    -2.00311806     0.93890710
H     -3.28686704    -0.89379355    -1.16489586
      16
Molecule        548 -1417.97373448   COCCCO
C     -0.02851883     1.36171973    -0.01171584
O      0.00525085    -0.04361067     0.00296350
C      0.67586905    -0.56459889     1.12921533
C      0.65350259    -2.08407892     1.04424514
C      1.35583393    -2.74785582     2.22091177
O      1.27338866    -4.15271250     2.03613752
H      0.98392617     1.79678428    -0.03490457
H     -0.56375341     1.66803222    -0.91389924
H     -0.55327154     1.76927954     0.86771352
H      1.71576056    -0.19248660     1.16100350
H      0.18714765    -0.22016863     2.05839881
H     -0.38493665    -2.42936301     1.00396422
H      1.13393304    -2.40193764     0.11292682
H      2.40572668    -2.41371804     2.26844331
H      0.87604523    -2.44193091     3.16556996
H      1.71470503    -4.57905780     2.77637770
      16
Molecule        549 -1413.01703718   COCCOC
C      0.50907761     1.56209226    -0.09227414
O      0.53904979     0.17228161     0.12296578
C     -0.05760632    -0.55707071    -0.92416253
C      0.03992061    -2.03357244    -0.57289826
O     -0.55775543    -2.76286420    -1.61948845
C     -0.52636940    -4.15276262    -1.40501041
H      1.05133169     1.84582373    -1.00835262
H     -0.52207559     1.94106201    -0.17506274
H      0.99194307     2.03740146     0.76507957
H     -1.11551115    -0.27621286    -1.05438714
H      0.45264092    -0.36916978    -1.88296350
H      1.09768190    -2.31516778    -0.44328113
H     -0.46983625    -2.22075371     0.38632788
H     -1.06951252    -4.43781544    -0.48986560
H     -1.00734639    -4.62818208    -2.26336432
H      0.50517697    -4.53038741    -1.32102790
      16
Molecule        550 -1423.08981918   OCCCCO
O     -0.06121090     1.43396622     0.01023527
C      0.01773065     0.01613400     0.00195514
C     -1.40208112    -0.53373190     0.01253745
C     -1.44378484    -2.06339348     0.00480425
C     -2.86359634    -2.61325989     0.01540719
O     -2.78465412    -4.03109201     0.00713373
H      0.83397068     1.78472991     0.00332598
H      0.55031290    -0.34862857    -0.89185278
H      0.56716379    -0.35804030     0.88156293
H     -1.91694978    -0.14187400     0.89857876
H     -1.93367133    -0.13252105    -0.85932881
H     -0.92892876    -2.45525191    -0.88124383
H     -0.91218201    -2.46460353     0.87666348
H     -3.39616581    -2.24849417     0.90922219
H     -3.41304231    -2.23908914    -0.86419337
H     -3.67983691    -4.38185535     0.01390475
      14
Molecule        551 -1378.63077330   C#CC1CCC1
C     -0.39718192    -1.17185674    -0.47317949
C     -0.17368317    -0.02135997    -0.20105363
C      0.11502886     1.35328330     0.14883067
C     -0.02518259     1.80743313     1.63945824
C      1.24111226     2.68307300     1.45040518
C      1.60411208     1.82988187     0.20690241
H     -0.59882711    -2.18489885    -0.71826153
H     -0.45952295     2.02950338    -0.49403977
H     -0.95917097     2.29667223     1.92351043
H      0.15663654     0.96870072     2.31577053
H      0.98656979     3.71120780     1.17701331
H      1.96154372     2.71114518     2.27020945
H      2.26458480     0.99774730     0.46235991
H      1.99762119     2.33741119    -0.67623974
      12
Molecule        552 -1187.16759415   C#CC1CCO1
C     -0.26388690    -1.25570467    -0.24661965
C     -0.08140873    -0.07664541    -0.09992632
C      0.12157961     1.35017348     0.08579861
C     -0.17294780     1.93993405     1.49357350
C      1.30496175     2.37269134     1.46394580
O      1.51779481     1.73167125     0.18696692
H     -0.41979845    -2.29758267    -0.38172402
H     -0.36727245     1.89985163    -0.72985346
H     -0.91275840     2.74049152     1.51501693
H     -0.42040937     1.18936289     2.24366879
H      1.47694694     3.45450803     1.40833809
H      1.94788522     1.94940940     2.24379823
      12
Molecule        553 -1186.91345282   C#CC1COC1
C     -0.12725929    -1.24058338    -0.16456149
C     -0.06268588    -0.04356399    -0.07064493
C      0.03052619     1.39362282     0.05935284
C     -0.09110042     2.02681516     1.47503358
O      1.12867082     2.76778381     1.29169388
C      1.43899400     2.05361728     0.08166979
H     -0.18826711    -2.29712764    -0.25181589
H     -0.63106706     1.88722389    -0.65766773
H     -0.95335703     2.68044754     1.64354899
H     -0.01642173     1.29703773     2.29044075
H      2.25772294     1.33687297     0.21951734
H      1.67455118     2.72648161    -0.74952444
      13
Molecule        554 -1296.94033561   N#CC1CCC1
N     -0.56074394    -0.98692619    -0.65349073
C     -0.29076991     0.09003911    -0.32950596
C      0.06773367     1.43099854     0.09799076
C     -0.04940624     1.78919343     1.61471781
C      1.27106585     2.59348309     1.48105864
C      1.58145862     1.81169172     0.17688418
H     -0.47895144     2.15697995    -0.51073584
H     -0.95242625     2.31757230     1.92454793
H      0.07357636     0.89966693     2.23635687
H      1.08400887     3.65286018     1.28546426
H      1.99122514     2.51195349     2.29662328
H      2.19656810     0.92896356     0.36465295
H      1.99370503     2.35823152    -0.67280551
      12
Molecule        555 -1169.63372457   N#CC1CCN1
N      0.03840931    -1.20459417    -0.03018356
C      0.00899690    -0.04883210     0.00717586
C      0.01550052     1.41762596     0.04109612
C     -0.20273298     2.01078556     1.46830737
C      1.33191021     2.21254279     1.50772284
N      1.36382001     2.03488890     0.03315627
H     -0.64508771     1.78595490    -0.75076595
H     -0.75978179     2.94714898     1.42711878
H     -0.64421072     1.34799414     2.21066902
H      1.70340844     3.18426568     1.84480478
H      1.84118956     1.42067258     2.07162777
H      2.10702040     1.44972184    -0.33288840
      11
Molecule        556 -1103.46473359   N#CC1CCO1
N     -0.29138804    -1.17678614    -0.26168933
C     -0.11899043    -0.04205635    -0.12731348
C      0.07995947     1.39966395     0.05626233
C     -0.18869159     1.95095314     1.48218730
C      1.31506284     2.29203892     1.47153435
O      1.46893384     1.76590957     0.12914398
H     -0.43634039     1.92864418    -0.75375234
H     -0.86805313     2.80251386     1.50941833
H     -0.50202384     1.20573467     2.21204611
H      1.56567009     3.35695672     1.51549734
H      1.93162204     1.74452915     2.19212880
      11
Molecule        557 -1103.83245414   N#CC1COC1
N     -0.17950885    -1.16972459    -0.21961649
C     -0.09805210    -0.02191414    -0.10848275
C      0.01595258     1.41625115     0.04386518
C     -0.09211128     2.01212854     1.47594969
O      1.14982510     2.71786210     1.31352193
C      1.44042031     2.03848821     0.08029267
H     -0.64257184     1.91501944    -0.66982260
H     -0.93638335     2.68596022     1.65056138
H     -0.04588677     1.26178393     2.27381501
H      2.24448108     1.30117729     0.18800466
H      1.68018184     2.73096459    -0.73231096
      14
Molecule        558 -1353.32582645   O=CC1CCC1
O      0.54472171    -0.26455417    -0.22217595
C      0.23997453     0.88292264    -0.01967767
C      1.19148531     2.04134433     0.05760945
C      0.86104681     3.29022027    -0.82171825
C      1.24168645     4.20064661     0.37448673
C      1.07518582     2.97282498     1.30690463
H     -0.82930437     1.17366981     0.13165586
H      2.21085174     1.68192425    -0.09856688
H      1.41753631     3.39549184    -1.75492525
H     -0.20957733     3.34206335    -1.04642434
H      2.28317776     4.52856034     0.31859692
H      0.61337692     5.07284950     0.56775453
H      0.07086294     2.92643379     1.74119253
H      1.80570967     2.82017381     2.10356878
      12
Molecule        559 -1162.81457917   O=CC1CCO1
O     -0.55345239     0.87844035    -1.04562751
C      0.15085239     0.74787285    -0.07913918
C      1.44959300     1.49881007     0.13008178
C      1.33812711     2.76017668     1.03198527
C      2.34702779     2.01868078     1.93170452
O      2.31079946     0.84948500     1.08220152
H     -0.11152701     0.07456297     0.76927673
H      1.93531949     1.66627802    -0.83853873
H      1.67765713     3.68931338     0.57509634
H      0.35301314     2.91610184     1.47588992
H      3.35020081     2.45943185     1.97175697
H      2.01536593     1.79254126     2.95109103
      12
Molecule        560 -1161.35938471   O=CC1COC1
O      0.02240579    -0.09500342    -0.14875272
C      0.02873384     1.09384481     0.03634845
C      1.25830901     1.96094201     0.03691525
C      1.12770581     3.26411585    -0.79685846
O      1.13541582     4.08883877     0.38151260
C      1.34963115     2.94843243     1.23144517
H     -0.91768824     1.65429407     0.22773093
H      2.14139875     1.35200157    -0.15452141
H      1.98207040     3.46447716    -1.45410797
H      0.20010911     3.37566894    -1.37249141
H      0.56868354     2.85136322     1.99625609
H      2.32962930     2.97010222     1.72256060
      13
Molecule        561 -1245.60127591   O=CN1CCC1
O      0.01431105    -0.01462235     0.39033955
C      0.04068204     1.19234942     0.25323503
N      1.14526035     1.90280777    -0.05286574
C      2.51970416     1.46133339    -0.28881626
C      2.90394528     2.95130007    -0.53067949
C      1.41538576     3.32761498    -0.26373511
H     -0.85175378     1.84332365     0.36689074
H      2.98127307     0.98305621     0.58089853
H      2.62345190     0.79421985    -1.15043099
H      3.61035541     3.36265275     0.19032857
H      3.25246551     3.17412760    -1.53912780
H      0.88271114     3.76400217    -1.11597283
H      1.24165484     3.95272228     0.61918844
      13
Molecule        562 -1236.31413577   CN=C1CCO1
C     -0.03880424     1.44322900    -0.12382947
N     -0.04366988    -0.00322361    -0.28937993
C     -1.05233370    -0.65437928     0.05287503
C     -1.43943425    -2.11854260     0.04359557
C     -2.75896355    -1.60077497     0.65008338
O     -2.25933922    -0.23169856     0.60168972
H      0.80275453     1.72759852     0.51743059
H      0.13104640     1.91480508    -1.09804573
H     -0.96141126     1.84951805     0.30682381
H     -1.51060954    -2.56702274    -0.94865880
H     -0.83267281    -2.75661685     0.68816658
H     -3.65361646    -1.71303632     0.03241811
H     -2.97187103    -1.90365988     1.67840631
      18
Molecule        563 -1661.05019496   CCC1CCC1
C      0.01236941     1.54598495    -0.07988519
C      0.00739294     0.02695644     0.12118542
C     -1.38386787    -0.58613337     0.03688526
C     -2.12504184    -0.61551000    -1.33314968
C     -2.65511693    -2.02945335    -0.97315296
C     -1.53558533    -2.13283670     0.09704837
H      1.02642536     1.95397869    -0.02361101
H     -0.40133177     1.81730322    -1.05728462
H     -0.59159132     2.04798060     0.68437532
H      0.65219074    -0.44562241    -0.63265639
H      0.45079761    -0.21657129     1.09629713
H     -2.03363240    -0.12456874     0.79178009
H     -2.85738458     0.16856159    -1.54117173
H     -1.41218505    -0.65275587    -2.16457995
H     -3.64826546    -1.98478994    -0.51653147
H     -2.67386251    -2.78240703    -1.76467797
H     -0.64453434    -2.63122250    -0.30009440
H     -1.78411726    -2.58613463     1.06023331
      16
Molecule        564 -1474.10257395   CCC1CCO1
C     -0.17954499     1.49684213    -0.05405559
C      0.03582821    -0.01761343     0.01847694
C      0.86777427    -0.54000258    -1.13919908
C      0.93451313    -2.06712420    -1.36773237
C      0.34663700    -1.74124317    -2.75447479
O      0.21747011    -0.34414375    -2.42278187
H      0.77277194     2.03549371     0.00567778
H     -0.65884314     1.76695002    -0.99926496
H     -0.81440196     1.84777778     0.76485430
H      0.54016141    -0.28943285     0.95578779
H     -0.93166528    -0.53523861     0.01483913
H      1.85559957    -0.05421494    -1.13866497
H      1.92922235    -2.51491008    -1.35735577
H      0.27411926    -2.64259576    -0.71507883
H      1.03184147    -1.89876711    -3.59769607
H     -0.62042307    -2.19702830    -2.99792086
      16
Molecule        565 -1470.40528816   CCC1COC1
C      0.04699060     1.51742603    -0.12071208
C     -0.00664282     0.00114591     0.09092037
C     -1.42753608    -0.54935353     0.09988461
C     -2.17360277    -0.63460224    -1.25344496
O     -2.32433535    -2.06356157    -1.13637455
C     -1.59880366    -2.08535673     0.10944261
H      1.07853347     1.88197649    -0.12972465
H     -0.41322623     1.80228061    -1.07336689
H     -0.48776328     2.04677214     0.67571099
H      0.56824282    -0.50406132    -0.69668666
H      0.48297421    -0.25595660     1.03944595
H     -2.01709315    -0.05152616     0.87586437
H     -3.14257001    -0.12388089    -1.31238368
H     -1.57429357    -0.35615164    -2.13207595
H     -0.66265366    -2.65559928     0.03007881
H     -2.19885058    -2.50448878     0.92666383
      16
Molecule        566 -1469.55124777   COC1CCC1
C      0.04791529     1.51139110     0.30376981
O      0.43927492     0.22632563    -0.12227219
C      0.68005742    -0.65913989     0.93684080
C     -0.52556612    -1.27838142     1.70470597
C      0.22714310    -2.63747876     1.66249131
C      1.09716912    -2.07721210     0.50321749
H      0.81593001     1.98090262     0.93918518
H     -0.09199367     2.12383863    -0.59032418
H     -0.89670050     1.48984579     0.86808461
H      1.40562573    -0.22237239     1.64288862
H     -0.79478537    -0.86557937     2.67967730
H     -1.40969071    -1.28992196     1.06006700
H      0.81397788    -2.80728789     2.56930459
H     -0.36336095    -3.53300460     1.46084270
H      0.65947562    -2.30295115    -0.47314905
H      2.16255576    -2.31597750     0.48219028
      14
Molecule        567 -1277.41098591   COC1COC1
C      0.14809422     1.39526163     0.03148877
O     -0.27239360     0.07066790    -0.21487098
C      0.50477657    -0.58666117    -1.17407538
C      1.85401773    -1.20372258    -0.72359843
O      1.41767936    -2.51887213    -1.12448105
C      0.08258998    -2.04538877    -1.40086329
H      1.16996663     1.43493472     0.43799036
H      0.11703492     2.00642830    -0.88398105
H     -0.53799252     1.82189514     0.76649075
H      0.58233565     0.01318444    -2.09232316
H      2.75905621    -0.89173327    -1.25729095
H      2.01948291    -1.13168802     0.35993549
H     -0.64749803    -2.38866163    -0.65724846
H     -0.25452781    -2.32119707    -2.40587494
      16
Molecule        568 -1471.78455397   OCC1CCC1
O     -0.08299984     1.42873460    -0.17749349
C      0.00892198     0.03498024     0.08447351
C     -1.38506577    -0.54928833     0.01183245
C     -2.09700227    -0.62096916    -1.36776013
C     -2.63734441    -2.02238707    -0.97314764
C     -1.54613198    -2.09047252     0.13074666
H      0.80459078     1.79807938    -0.16001349
H      0.65537783    -0.46717221    -0.65545816
H      0.44297537    -0.15774698     1.08040513
H     -2.02152497    -0.03635122     0.74103157
H     -2.82086142     0.16048393    -1.60703737
H     -1.36966627    -0.68065929    -2.18423980
H     -3.64187574    -1.96450199    -0.54397120
H     -2.63418633    -2.80367010    -1.73687123
H     -0.64976486    -2.61279066    -0.22151631
H     -1.82410212    -2.50118933     1.10452059
      14
Molecule        569 -1286.05241881   OCC1CCO1
O      0.08079692     1.30606008     0.32069741
C      0.07214823    -0.06896382    -0.00240789
C     -1.34850179    -0.54255173    -0.25976517
C     -1.63307761    -2.05545871    -0.15565605
C     -2.45887370    -1.67232674     1.08956394
O     -2.17137568    -0.26688832     0.90714582
H     -0.57445962     1.41145020     1.02224540
H      0.68788635    -0.19906293    -0.89991815
H      0.51687191    -0.67735391     0.80350072
H     -1.75762023    -0.03766430    -1.14362965
H     -2.20474171    -2.48062843    -0.98105332
H     -0.75576685    -2.67811364     0.03285287
H     -3.53457274    -1.87401779     1.02938538
H     -2.08186014    -2.04729544     2.04844657
      14
Molecule        570 -1281.18796540   OCC1COC1
O     -0.01016460     1.36784627    -0.26084825
C      0.01841714    -0.01902045     0.03876366
C     -1.41638253    -0.50502688     0.09157305
C     -2.12987289    -0.60754014    -1.27301513
O     -2.14137723    -2.05123348    -1.20716852
C     -1.59642848    -2.03763215     0.12683778
H      0.89544926     1.67847846    -0.35015488
H      0.56728850    -0.58544060    -0.73171572
H      0.51310248    -0.21333984     1.00485585
H     -1.96388371     0.04997404     0.85624736
H     -3.14488440    -0.19234093    -1.30484790
H     -1.56475864    -0.23409304    -2.13510472
H     -0.67523322    -2.63093792     0.20329607
H     -2.31522945    -2.40731759     0.86949880
      14
Molecule        571 -1375.71912936   C#CCC1CC1
C      0.01396267    -1.12833404    -0.29156185
C      0.00547719     0.04694404    -0.03997230
C      0.02047181     1.47327002     0.27289118
C      1.40528481     2.09541955     0.16342641
C      1.90909906     2.59120690    -1.16498524
C      1.54214367     3.57564893    -0.07953342
H      0.01323857    -2.16567844    -0.51731077
H     -0.66696434     2.00174628    -0.40099745
H     -0.37470895     1.62599266     1.28625409
H      2.14252683     1.64005579     0.81775751
H      2.95736079     2.45234752    -1.40414364
H      1.24581588     2.50880308    -2.01992711
H      0.63348909     4.15532261    -0.20789211
H      2.33878217     4.10951040     0.42642903
      12
Molecule        572 -1187.08288038   C#CCC1CO1
C      0.02816352    -1.14950843     0.23468899
C     -0.00215082     0.03645060     0.04552729
C     -0.01207164     1.47475555    -0.19886631
C      1.38278033     2.07741879    -0.22867686
C      1.61683407     3.47627635     0.14555206
O      1.96487726     2.40645376     1.02802808
H      0.04822992    -2.19620052     0.41163763
H     -0.50625947     1.68130449    -1.15795346
H     -0.59576384     1.98517214     0.57635435
H      2.07024665     1.60583976    -0.93138479
H      2.45393837     4.02169559    -0.28714379
H      0.77858566     4.09291566     0.46851135
      13
Molecule        573 -1245.57743055   C#CCN1CC1
C     -0.31292531    -0.39844348    -0.97745665
C     -0.03328221     0.37833364    -0.10251242
C      0.32779056     1.34844992     0.93694778
N      1.11995698     2.51214749     0.52277755
C      2.12643800     2.34004191    -0.51923399
C      0.87203991     3.09744152    -0.79037884
H     -0.57056478    -1.09620666    -1.73572736
H     -0.58782770     1.72887228     1.40595112
H      0.89157711     0.83561899     1.72573820
H      3.06404816     2.86066646    -0.34696126
H      2.21576542     1.36450967    -0.99181517
H      0.14481468     2.61494036    -1.43946353
H      0.87362846     4.18322922    -0.82042685
      13
Molecule        574 -1294.22070957   N#CCC1CC1
N     -0.01158184    -1.06408931    -0.37888936
C     -0.00650876     0.05617458    -0.09594624
C      0.01775940     1.47518424     0.26672188
C      1.40713748     2.08372255     0.15994363
C      1.90500318     2.59980002    -1.16364901
C      1.54754943     3.56711476    -0.06142422
H     -0.67921003     2.01054402    -0.38875502
H     -0.37199109     1.57644899     1.28687293
H      2.14248000     1.61375194     0.80524350
H      2.95101983     2.45591045    -1.40783744
H      1.23816747     2.53405444    -2.01705311
H      0.64097875     4.15283518    -0.17472673
H      2.34811301     4.08638252     0.45279335
      12
Molecule        575 -1167.92752632   N#CCC1CN1
N     -0.00984469    -1.04044553     0.43317671
C     -0.00344897     0.07243377     0.12337690
C      0.01152336     1.48366534    -0.26886010
C      1.40089344     2.09942490    -0.20661360
C      1.53996564     3.53938101     0.12014596
N      1.98189538     2.50777755     1.07452392
H     -0.39011362     1.56321905    -1.28644261
H     -0.67530389     2.03470494     0.38503724
H      2.11818534     1.64103530    -0.88305862
H      2.33759202     4.12571409    -0.32589347
H      0.63311566     4.10002164     0.33518649
H      1.30391278     2.40252227     1.82587713
      11
Molecule        576 -1104.52585210   N#CCC1CO1
N      0.01467830    -1.07438638     0.41180464
C     -0.00015621     0.05367762     0.16395500
C     -0.00727205     1.47886283    -0.16759172
C      1.39079198     2.07459291    -0.20430673
C      1.61002504     3.49005512     0.11149143
O      1.94459941     2.45992150     1.04543018
H     -0.48946905     1.60592410    -1.14442993
H     -0.61100277     2.01522143     0.57171189
H      2.08711967     1.57210271    -0.87536518
H      2.45323920     4.01663376    -0.33123768
H      0.76328710     4.11594026     0.39047068
      12
Molecule        577 -1162.03270237   N#CCN1CC1
N      0.06245106    -1.06641638    -0.33187352
C      0.03954819     0.04914310    -0.03450939
C     -0.01073257     1.47015511     0.32873897
N      1.30926896     2.08115569     0.23534547
C      1.68542585     2.59185426    -1.08162785
C      1.31177969     3.52623225     0.01536701
H     -0.76569248     1.95824321    -0.31362026
H     -0.36489269     1.55352438     1.36264984
H      2.72521007     2.44656426    -1.35593404
H      0.97603528     2.47196475    -1.89850000
H      0.35173055     4.03316363    -0.06799689
H      2.07268441     4.07743940     0.55885569
      13
Molecule        578 -1225.68789042   N=COC1CC1
N     -0.08875012     1.21445953    -0.01857106
C     -0.18908438    -0.02340650     0.20303819
O     -1.01815283    -0.77659423    -0.55292585
C     -1.02130505    -2.15542521    -0.26888068
C     -1.83571546    -2.65992242     0.89237255
C     -2.30618659    -2.86631818    -0.53267810
H      0.56950941     1.63038364     0.63712168
H      0.33749239    -0.59849386     0.97611766
H     -0.08611071    -2.65379524    -0.51261548
H     -1.46306401    -3.51011403     1.45264531
H     -2.36111561    -1.91767336     1.48241453
H     -3.13136091    -2.25275967    -0.87455560
H     -2.26453970    -3.85998614    -0.96295033
      14
Molecule        579 -1350.89987485   O=CCC1CC1
O     -0.29925485     0.07776218    -0.12296243
C      0.03467043     1.23265399    -0.05873692
C      1.43641486     1.74684545    -0.31692859
C      1.44732316     2.89168790    -1.31248418
C      1.15124042     4.30351023    -0.86295034
C      2.54810919     3.92115138    -1.28199932
H     -0.70097142     2.02948176     0.20004800
H      1.83558809     2.10360232     0.64412801
H      2.05795815     0.90813443    -0.64622185
H      1.07950049     2.62332160    -2.29925281
H      0.57107248     4.94273842    -1.51866517
H      0.96966641     4.47380059     0.19334783
H      3.30408782     3.82962051    -0.50905788
H      2.92391374     4.29661983    -2.22699157
      13
Molecule        580 -1225.42057138   O=CCC1CN1
O      0.32692267    -0.12688716    -0.21112029
C      0.12436828     1.05834145    -0.25564093
C      1.15540388     2.12105059     0.07238558
C      1.30932865     3.12223333    -1.05682186
C      2.62454863     3.75144135    -1.32638700
N      2.06511324     2.76363965    -2.26648632
H     -0.87069558     1.46088078    -0.55701462
H      0.81584612     2.64657637     0.97732341
H      2.10446117     1.62597597     0.30227379
H      0.41235047     3.70073984    -1.27247889
H      2.67723496     4.76761266    -1.70649043
H      3.46214934     3.45955942    -0.69777164
H      2.52208009     1.86354698    -2.13517362
      12
Molecule        581 -1162.31947420   O=CCC1CO1
O     -0.53656140     0.47846318     0.43156869
C      0.24333302     0.95013618    -0.35431481
C      1.33417798     1.94214560     0.00797580
C      1.31038586     3.15533023    -0.89764794
C      2.54127335     3.79363081    -1.37921091
O      1.77050947     2.95043331    -2.23644807
H      0.21655965     0.67850122    -1.43264991
H      1.21791058     2.22648132     1.05816464
H      2.29972729     1.43384174    -0.11529007
H      0.41235786     3.77094679    -0.82920079
H      2.53766321     4.85118106    -1.63742769
H      3.50584421     3.39240544    -1.07053736
      13
Molecule        582 -1220.98533446   O=CCN1CC1
O     -0.31902735     0.56838410     0.81457091
C      0.04451475     1.19509148    -0.14557667
C      1.45315895     1.73889938    -0.32509458
N      1.44693330     2.88009869    -1.22462590
C      1.33434376     4.19795318    -0.60082623
C      2.62265059     3.74203184    -1.19150625
H     -0.63137602     1.41397824    -1.00191520
H      1.88689691     1.93816475     0.66910885
H      2.04990622     0.93708544    -0.78455789
H      0.70992970     4.91521224    -1.12479878
H      1.27343713     4.24445697     0.48525445
H      3.42435315     3.48751534    -0.50056411
H      2.95398033     4.12205383    -2.15350852
      13
Molecule        583 -1245.43122084   O=CNC1CC1
O      0.16782299     0.50250346    -1.23873931
C      0.12327673     1.34293141    -0.36895302
N      1.18756985     1.76823224     0.37068790
C      2.49075665     1.17985373     0.27054084
C      3.33068309     1.47600452    -0.94136301
C      3.68560622     2.08805572     0.39022764
H     -0.80710288     1.87733340    -0.08517604
H      1.00077597     2.38865302     1.14360027
H      2.57491801     0.18121531     0.69212619
H      3.94833339     0.67558521    -1.33089228
H      2.89566199     2.12130605    -1.69430608
H      3.49558191     3.14808276     0.52103693
H      4.55174831     1.71709652     0.92592523
      12
Molecule        584 -1175.64777532   O=COC1CC1
O      0.05184268     0.06881407     0.14039000
C      0.17467817     1.24746921     0.28244261
O      0.97329716     1.99436565    -0.51069018
C      0.99604861     3.38400501    -0.24314671
C      1.85085683     3.89375990     0.88457178
C      2.27870758     4.07983814    -0.55542530
H     -0.33778572     1.84583794     1.05948263
H      0.05721106     3.88187578    -0.46742741
H      1.49953844     4.75172837     1.44645762
H      2.38788957     3.15470338     1.46817644
H      3.08778511     3.45603227    -0.91675200
H      2.23019533     5.06816795    -0.99695391
      14
Molecule        585 -1383.69100966   CC#CC1CC1
C     -0.00157296     1.47262644     0.00265291
C      0.00829167     0.01686429     0.02391322
C      0.01744230    -1.18827186     0.04122124
C      0.03479775    -2.62294230     0.05812284
C     -0.52102075    -3.38567079     1.25052058
C     -1.26153950    -3.40997926    -0.05408270
H      0.92653448     1.86785730    -0.42554417
H     -0.83195741     1.86132772    -0.59789045
H     -0.10028585     1.88854197     1.01186217
H      0.89747642    -3.07542110    -0.42310588
H      0.01088784    -4.27735436     1.56292748
H     -0.93490513    -2.79729819     2.06063993
H     -2.17853008    -2.83806460    -0.13035902
H     -1.24273953    -4.31851871    -0.64554249
      13
Molecule        586 -1258.20354857   CC#CC1CN1
C     -0.01307234     1.46537429    -0.00462205
C      0.00140798     0.01009579     0.01361453
C      0.01828742    -1.19513195     0.03235619
C      0.02901071    -2.63110081     0.02611071
C     -0.46200921    -3.38909431     1.21624517
N     -1.24923937    -3.38663117    -0.02085864
H      1.00537165     1.86930711    -0.01322013
H     -0.52932989     1.85072311    -0.89101614
H     -0.52072466     1.87001551     0.87795560
H      0.80970806    -3.08857829    -0.57661906
H     -0.00150028    -4.34102605     1.46533311
H     -0.81095768    -2.80920385     2.06543939
H     -2.01721801    -2.72514244     0.06713582
      12
Molecule        587 -1193.03982776   CC#CC1CO1
C     -0.02552111     1.46780050    -0.01854642
C      0.02804666     0.01521836     0.03866270
C      0.06322284    -1.18766835     0.08766903
C      0.13752737    -2.62241360     0.12627497
C     -0.58597440    -3.41603958     1.13975465
O     -1.05174935    -3.36359971    -0.20176760
H      0.82110098     1.87366670    -0.58278694
H     -0.94446549     1.80671119    -0.50922707
H     -0.00145059     1.90890821     0.98397514
H      1.04604692    -3.05541095    -0.29171996
H     -0.17191800    -4.37117197     1.46135655
H     -1.20088533    -2.89633601     1.87210237
      18
Molecule        588 -1659.27183313   CCCC1CC1
C     -0.08879259     1.52384431    -0.00404484
C     -0.09335317    -0.00201337    -0.12883027
C      0.91545676    -0.52518846    -1.15977427
C      0.92175438    -2.03440032    -1.28131207
C     -0.06743230    -2.73314975    -2.18151350
C      1.39846703    -2.70442599    -2.54418733
H      0.89711399     1.89378269     0.29924086
H     -0.33873557     2.00012213    -0.95891275
H     -0.81561210     1.86760356     0.73869742
H      0.12637498    -0.45061888     0.84912633
H     -1.09781771    -0.34941568    -0.40163748
H      0.69247937    -0.08580167    -2.14216265
H      1.92195107    -0.17293240    -0.89284203
H      1.15981257    -2.55380707    -0.35542843
H     -0.49901399    -3.67247573    -1.85372113
H     -0.74331202    -2.11537185    -2.76459544
H      1.70272775    -2.06871785    -3.36958025
H      1.96755833    -3.62390216    -2.46116109
      16
Molecule        589 -1471.76196363   CCCC1CO1
C      0.06604812     1.51284005     0.08302145
C      0.12780467    -0.01322295    -0.01373352
C      0.50785560    -0.50980447    -1.41535888
C      0.57084963    -2.01459098    -1.49913038
C      1.54975197    -2.72349588    -2.33153610
O      1.71887833    -2.64131559    -0.91531745
H      1.03414362     1.96426574    -0.16103386
H     -0.67451488     1.92541572    -0.61153222
H     -0.20679573     1.83737433     1.09188634
H      0.85654846    -0.40490587     0.70559027
H     -0.84347743    -0.43997328     0.26968405
H     -0.22295337    -0.14423177    -2.15024712
H      1.48271210    -0.09780950    -1.70381762
H     -0.36518815    -2.53243096    -1.27643199
H      1.32018387    -3.71506105    -2.71997508
H      2.26464803    -2.15053352    -2.92137593
      17
Molecule        590 -1530.52446035   CCCN1CC1
C     -0.10426083     1.50408755     0.02650747
C     -0.08245285    -0.01720999    -0.14254074
C      0.93931749    -0.47898264    -1.18132013
N      0.97135782    -1.93450361    -1.28067243
C      0.04424736    -2.53545944    -2.23426740
C      1.50488340    -2.48570313    -2.51997551
H      0.87155022     1.88185172     0.35164602
H     -0.35567198     2.00730377    -0.91397960
H     -0.84332888     1.80926066     0.77329659
H      0.14840792    -0.50288748     0.81230995
H     -1.07757730    -0.37350279    -0.43724651
H      0.71758804    -0.00566032    -2.15746574
H      1.94267756    -0.14361421    -0.88864459
H     -0.42848159    -3.46177553    -1.92057047
H     -0.59576919    -1.86997067    -2.81273191
H      1.83513731    -1.78809037    -3.28872200
H      2.12049090    -3.37501587    -2.41782997
      16
Molecule        591 -1468.30438646   CCOC1CC1
C      0.01801316     1.45781265    -0.06268463
C     -0.13367233    -0.03843904    -0.27659706
O      1.04885061    -0.52387427    -0.89237511
C      1.02416973    -1.89476494    -1.12706145
C      0.35777854    -2.41896834    -2.37533979
C      1.87004677    -2.39269709    -2.25209772
H      0.88091024     1.66894796     0.57532125
H      0.16692375     1.96891619    -1.01823739
H     -0.87682555     1.86795606     0.41499852
H     -0.29579285    -0.55242682     0.68542010
H     -1.00712744    -0.25766488    -0.91050572
H      0.95467021    -2.50361196    -0.22373101
H     -0.15574097    -3.37339203    -2.33590356
H     -0.09225944    -1.68462923    -3.03410540
H      2.39781081    -1.63910704    -2.82518132
H      2.40380241    -3.32779188    -2.12597511
      16
Molecule        592 -1465.23900270   COCC1CC1
C     -0.13228339     1.33667437    -0.09406266
O     -0.16162448    -0.06605931    -0.17995079
C      0.83031767    -0.58151895    -1.04478681
C      0.76021880    -2.08327613    -1.03912936
C     -0.23328928    -2.79352073    -1.92025014
C      1.23815801    -2.85407668    -2.24418936
H      0.83405388     1.70589955     0.28681157
H     -0.31494811     1.81254639    -1.07156695
H     -0.92215070     1.64078522     0.59735184
H      0.68084213    -0.20070022    -2.07133526
H      1.82903362    -0.23958510    -0.71980375
H      0.95194300    -2.52947071    -0.06772057
H     -0.71484147    -3.68524687    -1.53529785
H     -0.86894205    -2.18400541    -2.55384023
H      1.59301288    -2.28979207    -3.10070870
H      1.76892625    -3.78480446    -2.07876239
      15
Molecule        593 -1339.91469408   COCC1CN1
C      0.13838065     1.33633238     0.05096560
O      0.23984227    -0.06698707     0.03054737
C      0.44993063    -0.58214806    -1.26672873
C      0.48730755    -2.08365329    -1.19755663
C      1.35548394    -2.83364525    -2.13911705
N      1.68761944    -2.77503616    -0.70717229
H      1.05914223     1.81970534    -0.31399538
H     -0.70165971     1.69566847    -0.56497358
H     -0.02993161     1.63720100     1.08769349
H     -0.35699705    -0.25330356    -1.94547011
H      1.39962155    -0.20105383    -1.68553196
H     -0.44204955    -2.54003851    -0.86410906
H      1.04850952    -3.81080839    -2.50023562
H      1.95613045    -2.26177440    -2.84277526
H      2.43043599    -2.09852006    -0.54548913
      14
Molecule        594 -1276.24695585   COCC1CO1
C     -0.14301835     1.34960321     0.08152570
O     -0.07687888    -0.05604024     0.06809440
C      0.79915078    -0.57184774     1.04338864
C      0.79653611    -2.07213932     0.94461965
C      1.15733337    -2.91104148     2.09251124
O     -0.20319753    -2.77094833     1.68739595
H      0.84090330     1.80752799    -0.11047837
H     -0.83345189     1.65160753    -0.70941310
H     -0.51616614     1.73234827     1.04462099
H      1.82424673    -0.19135348     0.88200004
H      0.48745495    -0.27320088     2.05788806
H      0.96232881    -2.46077340    -0.06047073
H      1.60390571    -3.88997248     1.92487351
H      1.41246908    -2.44415742     3.04362688
      16
Molecule        595 -1469.95159882   OCCC1CC1
O     -0.06669694     1.40118490     0.02596591
C     -0.03709140    -0.01215244     0.16068018
C     -1.40926656    -0.55019368    -0.23039079
C     -1.49246849    -2.05849615    -0.14517542
C     -1.79257121    -2.73551408     1.17103690
C     -2.81923387    -2.74162634     0.06455459
H      0.79504639     1.74541563     0.27747920
H      0.73435862    -0.45846359    -0.48886670
H      0.19655808    -0.31253044     1.19455279
H     -2.16153323    -0.09588548     0.42615832
H     -1.63757950    -0.21044326    -1.24829526
H     -0.79346162    -2.58336460    -0.79275195
H     -1.28376950    -3.66347213     1.40759038
H     -1.98332068    -2.10271826     2.03203429
H     -3.69651771    -2.11436738     0.18439538
H     -3.00870008    -3.67356668    -0.45651065
      14
Molecule        596 -1282.27418430   OCCC1CO1
O     -0.06324377     1.38793317    -0.06396166
C     -0.05770284    -0.02763530    -0.16178425
C     -1.43332660    -0.52632053     0.26969340
C     -1.52471165    -2.03080706     0.25106688
C     -2.74376690    -2.74032612    -0.15335241
O     -1.62522931    -2.65181296    -1.03674923
H      0.77962669     1.71494674    -0.39111235
H      0.14243505    -0.36270872    -1.19040620
H      0.71795461    -0.47003257     0.48564169
H     -1.64118407    -0.15830948     1.28208933
H     -2.19157959    -0.10100889    -0.39589729
H     -0.84556944    -2.55092964     0.93039153
H     -2.95175997    -3.73381171     0.24188054
H     -3.62110922    -2.16713794    -0.45088558
      15
Molecule        597 -1343.74877694   OCCN1CC1
O      0.20052921     1.24601638    -0.24630524
C     -0.00920642    -0.11723318     0.05589589
C     -1.49793829    -0.42380268     0.20796456
N     -2.18041971    -0.02608666    -1.02216035
C     -2.41459228    -1.06922657    -2.01757596
C     -3.53983792    -0.50990770    -1.21810704
H     -0.47982640     1.46648729    -0.89678620
H      0.41875130    -0.77327635    -0.72187611
H      0.51663005    -0.33309478     0.99230954
H     -1.65200230    -1.48908885     0.45505383
H     -1.90834098     0.17792292     1.02707656
H     -2.27672404    -0.77791262    -3.05457749
H     -2.08733827    -2.07994973    -1.77955766
H     -3.96657360    -1.14793524    -0.44610424
H     -4.23621930     0.19580741    -1.66199682
      14
Molecule        598 -1379.33483892   CC1CC1C#C
C     -0.08532576     1.52988343    -0.06713532
C      0.01394028     0.02518562     0.01704951
C      1.31699520    -0.67959934    -0.22009880
C      0.72584584    -0.65491459     1.18462112
C      1.35231713     0.11264913     2.21999961
C      1.87105589     0.75077388     3.09884816
H      0.81542528     2.00665046     0.32864169
H     -0.21447106     1.85268186    -1.10585454
H     -0.93771416     1.90287287     0.51051034
H     -0.87272141    -0.50575994    -0.31929927
H      1.32027478    -1.62944518    -0.74303910
H      2.19719643    -0.06813113    -0.38552303
H      0.28242382    -1.58643082     1.52462360
H      2.33240319     1.31075884     3.87362495
      13
Molecule        599 -1297.62432093   CC1CC1C#N
C     -0.07259338     1.53533595    -0.04140573
C      0.01805861     0.02873812     0.02017662
C      1.31466015    -0.68071448    -0.22384305
C      0.72186563    -0.67268628     1.17997927
C      1.35676844     0.09764174     2.21119798
N      1.86393436     0.72225162     3.04323717
H      0.83624932     2.00525769     0.34484920
H     -0.21365569     1.86798145    -1.07490971
H     -0.91533016     1.90484236     0.55132960
H     -0.87344215    -0.49470014    -0.31398482
H      1.31531206    -1.62932011    -0.74804795
H      2.19968107    -0.07434697    -0.38093992
H      0.28261382    -1.59895202     1.53416863
      13
Molecule        600 -1253.83231761   CC1NC1C#C
C     -0.09284050     1.52339418    -0.09269984
C     -0.01358135     0.02533046     0.05065495
N      1.29299179    -0.59671090    -0.18119745
C      0.71014493    -0.63900174     1.18441866
C      1.37877182     0.10117840     2.21884776
C      1.91050762     0.70878671     3.10987782
H      0.80117096     1.99525723     0.31996140
H     -0.17502934     1.80286689    -1.14822305
H     -0.96871867     1.91656753     0.43394599
H     -0.88940601    -0.51805696    -0.30322012
H      1.18712468    -1.50958924    -0.61643646
H      0.29874144    -1.59076722     1.51476941
H      2.39116830     1.24630837     3.88932160
      12
Molecule        601 -1170.95463200   CC1NC1C#N
C     -0.07516128     1.53088056    -0.06200828
C     -0.01015174     0.03007907     0.05673111
N      1.28734290    -0.60308129    -0.18041223
C      0.70671365    -0.66280113     1.17784151
C      1.39428494     0.07556562     2.20976108
N      1.91710536     0.66435660     3.05636042
H      0.83022557     1.99105113     0.33975870
H     -0.17137819     1.82252146    -1.11259521
H     -0.93879480     1.92447923     0.48311948
H     -0.89308026    -0.50230605    -0.29513293
H      1.18480322    -1.50965868    -0.62879721
H      0.29301017    -1.60630256     1.52354695
      12
Molecule        602 -1190.99665693   CC1OC1C#C
C     -0.09709735     1.52348026    -0.08427377
C     -0.02853402     0.02886505     0.07299020
O      1.23383286    -0.59743739    -0.14306217
C      0.68733844    -0.63709464     1.18671489
C      1.37636253     0.09909957     2.21232054
C      1.93917511     0.68878232     3.09599596
H      0.73430417     2.00791485     0.43162273
H     -0.05809614     1.79331236    -1.14454340
H     -1.03753035     1.90549092     0.32680883
H     -0.86885198    -0.52687053    -0.34869349
H      0.34171622    -1.62524596     1.49033439
H      2.44352904     1.21146707     3.87101101
      11
Molecule        603 -1106.71209509   CC1OC1C#N
C     -0.07492027     1.53129115    -0.04888806
C     -0.03106116     0.03402980     0.08220652
O      1.21916506    -0.61410731    -0.15240572
C      0.68757566    -0.66703225     1.17166441
C      1.40416732     0.07053608     2.19028336
N      1.96074334     0.64745301     3.02299648
H      0.78215205     1.99676840     0.44255030
H     -0.06697731     1.81308167    -1.10630519
H     -0.99365258     1.92329819     0.39899233
H     -0.88398163    -0.50560343    -0.33254686
H      0.34127815    -1.64714117     1.49485058
      13
Molecule        604 -1247.96259404   CN1CC1C#C
C     -0.13089289     1.47779127    -0.12998515
N      0.01482702     0.03518107     0.02118115
C      1.34261599    -0.51780169    -0.16503201
C      0.73280853    -0.47108500     1.20694676
C      1.27148695     0.41125579     2.20536561
C      1.69155349     1.13493764     3.07003268
H      0.73999415     2.05284735     0.21679093
H     -0.29754341     1.69609662    -1.18919261
H     -1.00808979     1.81052541     0.43269767
H      1.40031521    -1.46526907    -0.69441140
H      2.16669425     0.16920817    -0.35070945
H      0.30258749    -1.38771287     1.60456441
H      2.07296046     1.77095354     3.82989192
      12
Molecule        605 -1164.91924593   CN1CC1C#N
C     -0.12403474     1.48884438    -0.10571773
N      0.01937654     0.04190250     0.02404088
C      1.34076811    -0.51807504    -0.16665465
C      0.72044132    -0.48636296     1.20110529
C      1.27688056     0.39912312     2.19581004
N      1.69727213     1.10665407     3.00897274
H      0.75223908     2.05523350     0.24202010
H     -0.29575735     1.71935879    -1.16067803
H     -0.99676885     1.81418052     0.46682813
H      1.39389750    -1.46386762    -0.69811165
H      2.17289276     0.16278477    -0.33812688
H      0.29045931    -1.39403551     1.61500974
      12
Molecule        606 -1191.10647109   OC1CC1C#C
O      0.08097956     1.38285115     0.07519790
C      0.02858280    -0.00420617     0.04992472
C     -0.38736637    -0.76636112     1.27063393
C     -1.32347405    -0.71211911     0.05999658
C     -2.48896656     0.11622094     0.09894213
C     -3.42055031     0.88032724     0.10296881
H     -0.81081222     1.72056583    -0.08362269
H      0.79480991    -0.43939548    -0.58666573
H      0.08389157    -1.71840612     1.48827762
H     -0.67784211    -0.17992956     2.13421476
H     -1.40937071    -1.61560966    -0.53528069
H     -4.27017161     1.51698280     0.12742769
      11
Molecule        607 -1108.64043169   OC1CC1C#N
O      0.05335564     1.39592718     0.31107777
C      0.00221555     0.02764411     0.10196667
C     -0.40935430    -0.79183699     1.27300682
C     -1.35906554    -0.67565558     0.08209123
C     -2.54488904     0.12217868     0.18437497
N     -3.49929437     0.77449996     0.23549213
H     -0.27828602     1.84584526    -0.47432828
H      0.74893133    -0.38026206    -0.57870755
H      0.05556369    -1.75610847     1.43848182
H     -0.68356324    -0.24189087     2.16496783
H     -1.45667422    -1.54385130    -0.56101287
      14
Molecule        608 -1355.05775259   CC1CC1C=O
C     -0.05725350     1.56166988    -0.11885647
C      0.02650515     0.05457529     0.00234352
C      1.31147746    -0.68021626    -0.17118033
C      0.65588185    -0.65240561     1.20780859
C      1.31353709     0.10669498     2.29210072
O      1.26754313    -0.19453623     3.46041308
H      0.87396845     2.05250915     0.17552400
H     -0.26096259     1.84370136    -1.15738172
H     -0.86193705     1.96881946     0.50205824
H     -0.85825794    -0.46267393    -0.35925421
H      1.32790712    -1.63110885    -0.69105161
H      2.21538010    -0.08937105    -0.28979226
H      0.16617401    -1.55708215     1.55130364
H      1.89030547     0.99953603     1.95730764
      13
Molecule        609 -1237.83647374   CC1CN1C=O
C      0.30091802     1.41560546     0.11624168
C     -0.01319077    -0.04720893    -0.09316165
C      0.72524275    -0.85361086    -1.12702619
N      0.94342544    -1.07720126     0.28245432
C      2.15156621    -0.89558131     0.92749347
O      3.22982779    -1.20138199     0.47853222
H      1.34776685     1.63374024    -0.11726157
H     -0.32998026     2.03185897    -0.53239470
H      0.11019194     1.72035065     1.15034135
H     -1.04797035    -0.32508654     0.10245872
H      0.21445580    -1.64779162    -1.66430742
H      1.52810682    -0.36558556    -1.67457098
H      2.01192888    -0.49973694     1.95199773
      13
Molecule        610 -1230.20219354   CC1NC1C=O
C     -0.24753802     1.50032016     0.08373941
C     -0.01104728     0.00871184     0.12405810
N      1.24721646    -0.49835901    -0.40405490
C      0.97353102    -0.67110887     1.03984602
C      1.85884072     0.09101471     1.96257598
O      2.03041648    -0.20576079     3.11880023
H      0.68465163     2.05516386     0.20523195
H     -0.68300777     1.78509110    -0.87981640
H     -0.94325726     1.80533232     0.87198308
H     -0.90292817    -0.58920628    -0.06326092
H      1.12403940    -1.38286562    -0.88849380
H      0.68933432    -1.65038245     1.41759435
H      2.36609959     0.96329690     1.49701189
      12
Molecule        611 -1165.40054569   CC1OC1C=O
C      0.17373535     1.54821410    -0.00660341
C      0.00251816     0.05872859     0.11948239
O      1.13552831    -0.75736654    -0.12501330
C      0.61899366    -0.76517202     1.20127910
C      1.44526117    -0.14401315     2.28199462
O      2.35598624     0.62461770     2.10531126
H      1.10530020     1.87375912     0.45784278
H      0.19467421     1.82506989    -1.06576663
H     -0.66908752     2.06943588     0.45926018
H     -0.92676226    -0.34512481    -0.28880305
H      0.10468715    -1.68150955     1.49632688
H      1.13047088    -0.44714453     3.30641098
      13
Molecule        612 -1223.35292768   CN1CC1C=O
C     -0.36352989     1.41109640    -0.05973694
N      0.04369847     0.00778381    -0.02498275
C      1.44460103    -0.30400944    -0.09439835
C      0.68741687    -0.54827608     1.18584645
C      1.02067415     0.28856665     2.37138441
O      1.45669021     1.41676663     2.33450861
H      0.32850805     2.09312363     0.44598993
H     -0.45241586     1.69960963    -1.11151476
H     -1.35118537     1.50282623     0.40203659
H      1.72233196    -1.15965313    -0.70474072
H      2.16122758     0.51555380    -0.06588977
H      0.35963389    -1.55709326     1.42531475
H      0.82964159    -0.21340067     3.34586943
      12
Molecule        613 -1166.52755270   OC1CC1C=O
O      0.05622748     1.40852768    -0.02620520
C      0.04382313     0.01318038     0.01893873
C     -0.49567408    -0.68575651     1.22068574
C     -1.31155162    -0.65483164    -0.07739277
C     -2.54355615     0.17240358    -0.10048422
O     -3.54629694    -0.13428286    -0.69757512
H      0.75852367     1.71938255     0.55483085
H      0.84580927    -0.47308469    -0.53592480
H     -0.07557897    -1.63653270     1.52753632
H     -0.86201053    -0.05870927     2.02756979
H     -1.37955007    -1.56704394    -0.65894048
H     -2.48368015     1.11010288     0.49104279
      16
Molecule        614 -1469.97293414   CC1CC1CO
C     -0.01079834     1.55788965    -0.14468605
C      0.02668097     0.05478416     0.03933374
C      1.31036789    -0.72401744    -0.11053805
C      0.64519095    -0.62684828     1.24144243
C      1.29914938     0.13214201     2.36499567
O      2.24145994    -0.73480767     2.98720807
H      0.91678098     2.03573050     0.18266394
H     -0.14988069     1.81092561    -1.20170587
H     -0.83619377     2.01273699     0.41493487
H     -0.86215319    -0.44390035    -0.33971037
H      1.29804070    -1.67413110    -0.63296416
H      2.22427625    -0.15396774    -0.25031115
H      0.13621134    -1.52296491     1.58629707
H      1.79376309     1.03665441     1.98012991
H      0.53540987     0.46212393     3.08841982
H      2.60399774    -0.27777801     3.75199395
      15
Molecule        615 -1349.31164838   CC1NC1CO
C      0.09888263     1.51289196    -0.21299338
C      0.03462486     0.03737018     0.10336617
N      1.30676662    -0.70626414     0.14950669
C      0.48803370    -0.58980234     1.37583568
C      1.17034098     0.13844881     2.51151794
O      2.28534624    -0.60019510     2.98251583
H      0.98496054     1.97872660     0.22206815
H      0.14330983     1.66454373    -1.29678867
H     -0.78963203     2.03170449     0.16292179
H     -0.80049992    -0.47412428    -0.37536237
H      1.19987100    -1.62755536    -0.26486080
H     -0.04760690    -1.48507172     1.68861405
H      1.46939173     1.14801766     2.19723655
H      0.48612359     0.24484981     3.36013025
H      2.82692204    -0.77116006     2.20228051
      14
Molecule        616 -1286.44963230   CC1OC1CO
C      0.08483904     1.48438524    -0.20718829
C      0.00122949     0.02301727     0.15480431
O      1.22001121    -0.72922940     0.18050480
C      0.48384843    -0.58114706     1.40845579
C      1.21177966     0.14968486     2.50884226
O      2.26794860    -0.64453697     3.02418991
H      0.92083165     1.98324885     0.28571904
H      0.21712135     1.59269182    -1.28874529
H     -0.84270370     1.99765710     0.06850414
H     -0.81613754    -0.50757527    -0.33912323
H      0.00548851    -1.50528117     1.73915608
H      1.58081458     1.12062896     2.15210638
H      0.53049672     0.33637325     3.34643863
H      2.82825870    -0.87532854     2.27429148
      18
Molecule        617 -1659.80584368   CCC1CC1C
C      0.22325794     1.54641532     0.11092098
C     -0.18741914     0.08562651    -0.11082941
C      0.53119748    -0.54487805    -1.28705977
C      1.90256306    -1.16191772    -1.12521323
C      0.71511708    -2.03751666    -1.45192028
C      0.19130810    -3.05106649    -0.45674231
H      1.29732099     1.62584402     0.30886849
H      0.00515606     2.15610376    -0.77301873
H     -0.31087125     1.98677056     0.95890124
H      0.01244302    -0.48683943     0.80186368
H     -1.27264820     0.03287246    -0.27155497
H      0.37731412    -0.00305598    -2.21863381
H      2.65779394    -0.98720732    -1.88402966
H      2.29925460    -1.22606485    -0.11544553
H      0.66865993    -2.38394891    -2.48183904
H      0.29261223    -2.70276405     0.57491056
H     -0.86804490    -3.27350473    -0.62927593
H      0.74435544    -3.99366906    -0.53729075
      16
Molecule        618 -1472.18553253   CCC1CC1O
C     -0.01536350     1.50607015    -0.21813448
C     -0.02328551     0.06303180     0.29736182
C     -1.38858919    -0.58627157     0.20145757
C     -1.85937977    -1.19160306    -1.11005885
C     -1.53667939    -2.07387263     0.07127271
O     -0.36008745    -2.83261255     0.06675101
H      0.98001894     1.95280581    -0.12945890
H     -0.31245532     1.55021769    -1.27135716
H     -0.71315753     2.13428497     0.34702420
H      0.69904853    -0.54225545    -0.25865400
H      0.31021182     0.04498692     1.34309802
H     -2.15939433    -0.09862654     0.79440257
H     -2.89310150    -1.07336357    -1.41688003
H     -1.14102576    -1.19933537    -1.92442225
H     -2.37152828    -2.54180367     0.59374157
H     -0.47020747    -3.54292671    -0.57347832
      17
Molecule        619 -1529.54742811   CCC1CN1C
C     -0.22537949     1.43688047    -0.01717766
C      0.31375140     0.00959027     0.14230071
C      0.81289316    -0.58294094    -1.16119489
C      0.85243526    -2.05661436    -1.38551663
N     -0.05066785    -1.21626290    -2.16371174
C     -1.47750549    -1.35947876    -1.92246485
H      0.53756119     2.09968630    -0.43984164
H     -1.09108070     1.46315386    -0.68637378
H     -0.53291151     1.85379504     0.94680998
H      1.15230854     0.01440074     0.85086709
H     -0.45104166    -0.63288055     0.59107300
H      1.60142386     0.01277356    -1.62350586
H      1.66818371    -2.52443048    -1.93154536
H      0.41681499    -2.68072455    -0.60414569
H     -1.75181334    -1.59585785    -0.88242570
H     -1.99152888    -0.43691964    -2.21206549
H     -1.85656484    -2.16780824    -2.55653894
      16
Molecule        620 -1475.49062490   CCC1OC1C
C     -0.27162168     1.50045347     0.22108756
C      0.27804152     0.13003007    -0.19530375
C      1.02613364    -0.53702766     0.93392321
O      0.24840768    -1.06255863     2.01908887
C      1.02080917    -1.97920249     1.23416458
C      0.27377621    -3.02911452     0.45172275
H      0.53563171     2.17549285     0.52573830
H     -0.81292495     1.97609581    -0.60198308
H     -0.95732158     1.39600942     1.06710739
H     -0.54374882    -0.50890033    -0.53111393
H      0.96293110     0.24364798    -1.04598733
H      1.90341189     0.02390772     1.26967627
H      1.89774349    -2.36297530     1.76173536
H     -0.59733985    -2.61572098    -0.05974869
H      0.93199420    -3.49022459    -0.29290825
H     -0.07487597    -3.82024477     1.12395055
      17
Molecule        621 -1531.64707479   CCN1CC1C
C      0.25847523     1.57789559     0.06673580
C     -0.19718548     0.12595698    -0.06232274
N      0.47602276    -0.51113387    -1.18950949
C      1.72458089    -1.21978167    -0.92418106
C      0.49436732    -1.97003865    -1.30966971
C     -0.20319852    -2.89797547    -0.33753946
H      1.33208561     1.63198603     0.27554978
H      0.06879975     2.12277155    -0.86215225
H     -0.27090028     2.07961602     0.88287277
H     -0.02508014    -0.39553644     0.89401792
H     -1.27656558     0.09100638    -0.25463464
H      2.53394105    -1.05687907    -1.63166843
H      2.04483462    -1.30981372     0.11471828
H      0.41513952    -2.29541683    -2.34688528
H     -0.03340337    -2.61922318     0.70492913
H     -1.28478647    -2.91544465    -0.51318724
H      0.16752143    -3.91997107    -0.47056543
      15
Molecule        622 -1338.81780753   CN1CC1CO
C      0.12385133     1.55062524    -0.39335210
N      0.03636670     0.13614535    -0.05918545
C      1.27825338    -0.61233689     0.09362069
C      0.40979926    -0.33502520     1.27264524
C      0.87590004     0.58278825     2.37937137
O      1.52255604    -0.23429028     3.34563544
H      1.03218079     2.05707719    -0.03167437
H      0.10063769     1.65063250    -1.48340490
H     -0.74827162     2.07583127     0.01002344
H      1.30610447    -1.59833877    -0.36267590
H      2.21642274    -0.05947679     0.03831952
H     -0.22732608    -1.13734417     1.64200528
H      1.55756935     1.35207250     1.98940323
H      0.00835930     1.10239355     2.81830516
H      1.71831179     0.30993761     4.11400154
      16
Molecule        623 -1466.74063286   COC1CC1C
C      0.27562497     1.23131819     0.20956234
O     -0.37804089     0.13388770    -0.39298410
C      0.40684913    -0.51065268    -1.34529172
C      1.43241028    -1.52526351    -0.89348152
C      0.14821093    -1.96975540    -1.57183176
C     -0.91966256    -2.69766827    -0.78581472
H      1.19374851     0.92238462     0.72987361
H      0.54197818     2.00093163    -0.53119564
H     -0.41958150     1.66397706     0.93305879
H      0.65398907     0.11090638    -2.20824597
H      2.37401269    -1.60298218    -1.42633203
H      1.49940740    -1.69798981     0.17607747
H      0.25245275    -2.29672584    -2.60326160
H     -1.02100954    -2.27507690     0.21618443
H     -1.89495605    -2.61693513    -1.27799751
H     -0.67847955    -3.76182834    -0.69051758
      14
Molecule        624 -1277.83392729   COC1CC1O
C      0.10455924     1.02704394     0.35700178
O     -0.11446145    -0.10453702    -0.47460390
C     -1.38765855    -0.65691262    -0.29026301
C     -1.55742370    -2.06855897    -0.78514828
C     -1.46342982    -1.79204156     0.70138737
O     -0.30552697    -2.12780602     1.40256219
H      1.11905498     1.37886184     0.15656435
H     -0.60544352     1.83296225     0.12234442
H      0.00867312     0.77184579     1.42042446
H     -2.20796342     0.05389423    -0.39070872
H     -2.51015577    -2.35164820    -1.21921562
H     -0.68787621    -2.52200738    -1.24985570
H     -2.34743202    -1.91579059     1.31796208
H      0.42371937    -1.69726456     0.93643276
      14
Molecule        625 -1282.47373231   OCC1CC1O
O     -0.04790799     1.26789943    -0.49285694
C      0.00228326    -0.00661897     0.14071127
C     -1.38506933    -0.59030092     0.12379139
C     -1.90167443    -1.25170085    -1.13957119
C     -1.58695024    -2.07771837     0.08045381
O     -0.43964049    -2.88146293     0.10120060
H      0.82862223     1.65933041    -0.43318295
H      0.69277211    -0.68824237    -0.37347837
H      0.34956046     0.08619464     1.18216606
H     -2.10925010    -0.02756354     0.70557733
H     -2.93685250    -1.10595447    -1.42769168
H     -1.20217661    -1.31832970    -1.96655501
H     -2.42555211    -2.47863215     0.64989212
H     -0.58521617    -3.61674864    -0.50276876
      14
Molecule        626 -1362.66818743   CC(=O)C1CC1
C     -0.04213979     1.47715119     0.04194723
C      0.02881567    -0.03663094    -0.02263764
O      1.08639931    -0.62999649    -0.07689976
C     -1.27636911    -0.76230197    -0.01583770
C     -1.35647564    -2.05797360    -0.81177296
C     -1.31482327    -2.11881527     0.67496693
H      0.96267989     1.90045464     0.03060596
H     -0.61814010     1.86499415    -0.80634279
H     -0.56756997     1.79224848     0.95104163
H     -2.17074404    -0.15134418     0.03426495
H     -2.28949783    -2.26758421    -1.32194213
H     -0.45442725    -2.33045820    -1.34738669
H     -0.38489137    -2.43207190     1.13531204
H     -2.21835168    -2.37147607     1.21768175
      13
Molecule        627 -1237.74234732   CC(=O)C1CN1
C     -0.36796533     1.47618795     0.08207601
C      0.17043482     0.06841491    -0.04619202
O      0.56018346    -0.57443657     0.90750287
C      0.20258723    -0.51984217    -1.42441170
C      1.48962613    -1.17403069    -1.83214972
N      0.31799913    -1.98152697    -1.52969930
H      0.15550276     2.15078981    -0.60468751
H     -1.42678698     1.49444290    -0.20215855
H     -0.25985451     1.82769544     1.10841559
H     -0.40757079    -0.03925612    -2.18356429
H      1.78256703    -1.14318903    -2.87766485
H      2.30221561    -1.14371031    -1.11152992
H      0.40718854    -2.33045879    -0.57392706
      12
Molecule        628 -1170.04160573   CC(=O)C1CO1
C      0.21045473     0.51249313     0.84621963
C     -0.08540818     0.40397649    -0.63421047
O      0.60802884     0.90432672    -1.49007282
C     -1.32455991    -0.35141914    -1.03991627
C     -1.56633368    -1.73262420    -0.57227540
O     -2.29430994    -0.64223258    -0.03038267
H      1.16923183     1.01204197     0.98639542
H     -0.58583297     1.08209779     1.33672178
H      0.22672863    -0.47060843     1.32724206
H     -1.72068879    -0.06059683    -2.01136178
H     -2.12841234    -2.40770393    -1.21527547
H     -0.85630365    -2.20995697     0.10081966
      13
Molecule        629 -1241.29091337   CC(=O)N1CC1
C     -0.06979740     1.44231869     0.02210726
C     -0.03158729    -0.07293278     0.06291723
O      0.93502269    -0.73127082    -0.24712405
N     -1.19678384    -0.65692379     0.57268246
C     -2.49034832    -0.63556440    -0.08921289
C     -1.71175154    -1.90815380     0.07298818
H      0.92493455     1.82041169    -0.21245060
H     -0.77309343     1.78563418    -0.74450038
H     -0.41139814     1.84454149     0.97976053
H     -3.34965702    -0.43104519     0.54372669
H     -2.54457611    -0.20798942    -1.08801179
H     -1.22426493    -2.32420187    -0.80445986
H     -2.01389657    -2.63199088     0.82415772
      13
Molecule        630 -1257.06273636   NC(=O)C1CC1
N     -0.01691529     1.27245787     0.34459263
C      0.01276306    -0.01687320    -0.10734502
O      1.04805456    -0.56233810    -0.44854070
C     -1.31281980    -0.71139393    -0.13445111
C     -1.53019210    -1.72137316    -1.24624273
C     -1.30781659    -2.20161977     0.15023263
H      0.83848573     1.80240773     0.31379777
H     -0.87771703     1.75704012     0.52627798
H     -2.17500962    -0.14354020     0.19978571
H     -2.52468674    -1.78631282    -1.67242886
H     -0.70980831    -1.83126280    -1.94550351
H     -0.33931988    -2.62992904     0.37942086
H     -2.14581474    -2.60459084     0.70714542
      12
Molecule        631 -1132.51214691   NC(=O)C1CN1
N      0.05776928     1.26928249     0.44268332
C     -0.03878892     0.06217886    -0.17708716
O      0.91037244    -0.48896640    -0.70989028
C     -1.40284087    -0.56743445    -0.15633982
C     -1.85806305    -1.18942946    -1.43603807
N     -1.44523650    -2.02669714    -0.31448280
H      0.94139442     1.75094264     0.42163100
H     -0.73898529     1.73232804     0.84267525
H     -2.13785124    -0.15278431     0.52890107
H     -2.91953395    -1.20531432    -1.66584771
H     -1.18824035    -1.09699261    -2.28579853
H     -0.48170571    -2.32315516    -0.47796186
      11
Molecule        632 -1066.75229211   NC(=O)C1CO1
N      0.17495428     1.10115054    -0.51333899
C     -0.17672590     0.10905591     0.34938366
O      0.18636266     0.02661578     1.50557183
C     -1.12637809    -0.90513228    -0.24502227
C     -2.43160966    -0.48477921    -0.78358113
O     -1.36005989    -0.84274982    -1.65620907
H      0.86984868     1.76624486    -0.21695580
H     -0.01566382     0.98171830    -1.49522807
H     -1.02637895    -1.90153971     0.17830880
H     -3.26630073    -1.18240755    -0.75884045
H     -2.69397853     0.57111016    -0.77379527
      12
Molecule        633 -1133.15910918   NC(=O)N1CC1
N     -0.09105395     1.29065487     0.00104647
C     -0.05737383    -0.08102408     0.07097615
O      0.88563999    -0.75420961    -0.28473408
N     -1.24539148    -0.61430694     0.62445109
C     -2.45948732    -0.69509484    -0.19226825
C     -1.68416467    -1.91833516     0.16909507
H      0.79775137     1.73631641    -0.16007090
H     -0.74277314     1.78027310     0.59224878
H     -3.38782176    -0.45597531     0.31904846
H     -2.39614813    -0.34580046    -1.21964506
H     -1.08437013    -2.38786662    -0.60475941
H     -2.05061154    -2.58274448     0.94579248
      18
Molecule        634 -1660.19929212   CC(C)C1CC1
C     -0.18409064     1.42373294     0.09673811
C      0.08274793    -0.07910090    -0.06934735
C      0.86548723    -0.36517631    -1.35883489
C      0.80225868    -0.64361098     1.14325690
C      0.03753481    -1.03089066     2.38284090
C      0.66331364    -2.09752924     1.51497211
H      0.75780454     1.98002116     0.17466159
H     -0.73595040     1.82659499    -0.75917759
H     -0.76506346     1.62558637     1.00205232
H     -0.88874545    -0.58997801    -0.14199684
H      1.84661090     0.12425017    -1.33530988
H      1.03276755    -1.43865697    -1.49121671
H      0.33130412     0.00756482    -2.23926174
H      1.78454601    -0.20558796     1.31319395
H      0.47908121    -0.83026739     3.35285154
H     -1.04353371    -0.93393772     2.36061352
H     -0.00068439    -2.71147447     0.91432153
H      1.53229167    -2.62546599     1.89218998
      16
Molecule        635 -1471.61700895   CC(C)C1CO1
C     -0.10014004     1.52536817     0.13006388
C      0.04769062     0.00381906    -0.04069639
C      0.85223517    -0.60646629     1.11316027
C     -1.33079445    -0.61412548    -0.20662310
C     -1.72910859    -1.94344365     0.27279809
O     -2.13581811    -0.76191772     0.96851097
H      0.87911529     2.01120375     0.18073666
H     -0.65353116     1.96960588    -0.70411698
H     -0.64308903     1.75610414     1.05259738
H      0.58495447    -0.18219221    -0.98197988
H      1.78685524    -0.05692341     1.25912621
H      0.27959075    -0.55865966     2.04429703
H      1.11156086    -1.65210357     0.92261573
H     -1.88880849    -0.21671088    -1.05826536
H     -2.52666739    -2.48130646    -0.23889369
H     -1.01779822    -2.57242146     0.80329752
      17
Molecule        636 -1533.00626030   CC(C)N1CC1
C     -0.04043678     1.42439173    -0.14936306
C      0.06878789    -0.07980821     0.10470835
C      0.76450119    -0.38436209     1.43223497
N     -1.27727443    -0.66000799     0.12624577
C     -1.85904282    -1.00471004    -1.16504226
C     -1.38590478    -2.06789143    -0.23536741
H      0.95151777     1.88585826    -0.17636373
H     -0.53583826     1.62704870    -1.10401284
H     -0.62479990     1.90211801     0.64334001
H      0.66576841    -0.52927929    -0.71314371
H      0.83954638    -1.46352721     1.59842663
H      1.77624097     0.03264615     1.44411480
H      0.20037520     0.04787960     2.26470709
H     -2.91949505    -0.79946077    -1.28133910
H     -1.26071756    -0.82992140    -2.05868665
H     -0.47469663    -2.59617444    -0.51422435
H     -2.09315358    -2.65632395     0.34234994
      16
Molecule        637 -1473.71038053   CC(O)C1CC1
C     -0.00467019     1.46806568    -0.11495559
C      0.00013888    -0.04427880     0.11864745
O      0.69793641    -0.37694634     1.31860310
C     -1.39660663    -0.62994165     0.09607617
C     -2.00100633    -1.11092514    -1.20044193
C     -1.59171533    -2.10272321    -0.14034680
H      1.01511656     1.86121190    -0.08864563
H     -0.45506842     1.71637435    -1.08117564
H     -0.58671062     1.97670185     0.66405796
H      0.58791743    -0.52587372    -0.67346124
H      0.20631849     0.00222839     2.05540330
H     -2.08475736    -0.15631672     0.79533071
H     -3.05793996    -0.94032508    -1.37235093
H     -1.39206059    -1.04651301    -2.09675476
H     -0.70410732    -2.70097581    -0.31718907
H     -2.36990474    -2.61687294     0.41258505
      15
Molecule        638 -1349.86762177   CC(O)C1CN1
C      0.12171578     1.52331057    -0.03322233
C     -0.04663690     0.00292049     0.01802439
O      0.51890275    -0.62006493    -1.13288752
C      0.63929593    -0.59329606     1.23445345
C      1.09383088    -2.00163039     1.24520410
N      2.07647474    -0.89826618     1.19094941
H      1.18207866     1.79046139    -0.07107055
H     -0.37526525     1.94255352    -0.91604190
H     -0.32238809     1.99366986     0.84978243
H     -1.12210551    -0.23458209     0.08114746
H      0.18532319    -0.16804758    -1.91297256
H      0.31042720    -0.14685523     2.17121305
H      1.08813400    -2.56534210     2.17395518
H      0.93545685    -2.58607562     0.34472631
H      2.37959323    -0.80388673     0.22290897
      14
Molecule        639 -1288.08868704   CC(O)C1CO1
C     -0.07785283     1.53373179     0.12621472
C      0.02350589     0.01108696    -0.01136196
O      0.75983982    -0.56053465     1.05536608
C     -1.35769591    -0.62372777    -0.09557057
C     -1.59510726    -2.00679638     0.32369015
O     -1.95143089    -0.90682995     1.17938160
H      0.92078797     1.96540293     0.22770169
H     -0.56407238     1.98022354    -0.74802823
H     -0.66238661     1.79965112     1.01378292
H      0.57596906    -0.23467556    -0.92739582
H      0.15413288    -0.57664836     1.80949483
H     -2.04112073    -0.17496591    -0.81750150
H     -2.43789534    -2.55884957    -0.08755765
H     -0.75440757    -2.60145511     0.67119303
      16
Molecule        640 -1518.67959161   C1CC11CCC1
C      0.25199334     1.55559661     0.00802357
C      1.33412440     0.49704649    -0.00814060
C     -0.11503322     0.10393049     0.00371745
C     -0.80470131    -0.71935437     1.10168342
C     -1.22263475    -1.74311885     0.00441987
C     -0.82584518    -0.70750855    -1.08957224
H      0.10293217     2.11967163     0.92379627
H      0.08534797     2.12952315    -0.89855081
H      1.89690908     0.35658958    -0.92608425
H      1.91450233     0.34673300     0.89720055
H     -0.17354372    -1.09212259     1.91345771
H     -1.66405019    -0.20160643     1.54070110
H     -0.57619253    -2.62408603    -0.00658025
H     -2.26249935    -2.07653856     0.01265128
H     -1.69345134    -0.18513448    -1.50630334
H     -0.21050800    -1.07141339    -1.91735661
      14
Molecule        641 -1330.37968770   C1CC11CCO1
C      0.12105994     1.56799386     0.06666639
C      1.31529025     0.63186722    -0.09306289
C     -0.06556526     0.08789827     0.05833615
C     -0.65306484    -0.84191665     1.11513428
C     -1.34108428    -1.51351355    -0.09319863
O     -0.73269826    -0.57997662    -1.01534082
H     -0.00022408     2.10398872     1.00282125
H     -0.20598736     2.10994474    -0.81433152
H      1.76507979     0.56487633    -1.07796365
H      2.01080223     0.52759554     0.73384504
H      0.07015127    -1.46295600     1.64742494
H     -1.32522952    -0.36919857     1.83402066
H     -1.03663800    -2.54545425    -0.30160389
H     -2.43491320    -1.44947119    -0.11459330
      14
Molecule        642 -1327.58852558   C1CC11COC1
C      0.06000471     1.53692362     0.00974405
C      1.32413837     0.70525060    -0.00679875
C     -0.01710778     0.04312065     0.00245967
C     -0.61939009    -0.89305189     1.04495613
O     -1.17980996    -1.72399368     0.00408286
C     -0.63931052    -0.88185884    -1.03832817
H     -0.19937000     2.05747887     0.92652950
H     -0.21678121     2.06724076    -0.89629348
H      1.90407456     0.67195568    -0.92403038
H      1.92146459     0.66215861     0.89879220
H      0.09688419    -1.44421922     1.66939645
H     -1.39737795    -0.46103986     1.68905064
H     -1.42942791    -0.44302954    -1.66274833
H      0.06483457    -1.42621195    -1.68223797
      13
Molecule        643 -1203.56818164   C1NC11COC1
C      0.05530536     1.53394350    -0.00317949
N      1.26028411     0.67525703     0.04501004
C     -0.05627741     0.06374144     0.00811151
C     -0.60428915    -0.90642823     1.04846490
O     -1.18328391    -1.72034851     0.00021222
C     -0.64917609    -0.87573676    -1.03980353
H     -0.13190793     2.10592556     0.90192705
H     -0.18230502     2.05669435    -0.92696173
H      1.70133589     0.62980243    -0.87109652
H      0.16163529    -1.44482426     1.62012213
H     -1.36718246    -0.51436275     1.73208037
H     -1.43602831    -0.46073943    -1.68298141
H      0.08578975    -1.40323824    -1.66482719
      14
Molecule        644 -1333.74690351   C1OC11CCC1
C     -0.35630000     1.43395188     0.01325475
O      1.02470958     1.03873253    -0.00234121
C      0.04053677     0.02520797     0.00179169
C     -0.14400688    -1.02998581     1.09553370
C     -0.74672622    -1.96059730    -0.00123810
C     -0.16540843    -1.01815233    -1.09945656
H     -0.69793957     1.89551377     0.93939066
H     -0.71588528     1.90543472    -0.90101378
H      0.82162141    -1.39199276     1.46112930
H     -0.77189603    -0.77184941     1.95155481
H     -0.40032991    -2.99503842    -0.01019220
H     -1.83900666    -1.95650314     0.00943391
H     -0.80984175    -0.75086839    -1.94023972
H      0.79286997    -1.37609514    -1.48769183
      12
Molecule        645 -1140.86116040   C1OC11COC1
C      0.06615612     1.52835388     0.00963928
O      1.19909362     0.64057358    -0.00600146
C     -0.09053438     0.07749771     0.00333297
C     -0.61789822    -0.89883741     1.05025794
O     -1.18949518    -1.71678364     0.00421535
C     -0.63797667    -0.88756971    -1.04373265
H     -0.07578452     2.08569583     0.93460340
H     -0.09343536     2.09560449    -0.90638099
H      0.16683377    -1.42202441     1.61143858
H     -1.37829480    -0.52170815     1.74448089
H     -1.41150603    -0.50307007    -1.71914909
H      0.13579639    -1.40460662    -1.62545489
      14
Molecule        646 -1383.67406690   C1C2CC1C=C2
C     -0.04291862     1.57474989    -0.04818073
C      1.50664962     1.33767733     0.01265270
C      1.16756883     0.16964962     1.00354859
C     -0.04477902     0.00748418     0.02121350
C      0.70005313    -0.32571172    -1.28092208
C      1.71380742     0.54380588    -1.28665797
H     -0.44579025     2.05045097     0.85201346
H     -0.44621211     2.03932310    -0.95106479
H      2.21147752     2.13077569     0.26098939
H      1.87767325    -0.65815914     1.06802992
H      0.87614800     0.51592444     2.00060146
H     -0.93457921    -0.56662377     0.27834016
H      0.43151138    -1.09144173    -1.99457612
H      2.50685673     0.68856870    -2.00629364
      12
Molecule        647 -1191.43591356   C1C2OC1C=C2
C     -0.05532321     1.59047267    -0.05598810
C      1.47233965     1.28529654     0.01523015
O      1.14337736     0.18078240     0.92282843
C     -0.00643605     0.03378731     0.02384742
C      0.68315665    -0.32346224    -1.30849056
C      1.70145701     0.53868169    -1.31456531
H     -0.43643905     2.04714222     0.86033551
H     -0.45868714     2.06091024    -0.95506974
H      2.22050532     1.98034998     0.39340610
H     -0.81302848    -0.58695285     0.41108964
H      0.38245451    -1.07728432    -2.02047196
H      2.48961716     0.70667632    -2.03301373
      16
Molecule        648 -1531.06976608   C1C2CC1CC2
C     -0.04577505     1.57562059    -0.04464625
C      1.50095674     1.40378882     0.00121824
C      1.22766858     0.18430996     0.92976157
C     -0.01709083     0.01989273     0.00913895
C      0.62990019    -0.33576946    -1.34424137
C      1.78770557     0.71971918    -1.35028121
H     -0.44672706     2.02067054     0.86910242
H     -0.48790785     2.05558154    -0.92376573
H      2.16225242     2.21816426     0.29978510
H      1.96516425    -0.62454272     0.95326443
H      0.96202089     0.48153247     1.94704151
H     -0.88727853    -0.56188081     0.31569187
H      0.99862961    -1.36545900    -1.37057668
H     -0.06180914    -0.20686598    -2.18199882
H      1.71838490     1.41601069    -2.19128577
H      2.77882545     0.25741886    -1.37986496
      14
Molecule        649 -1339.13156226   C1C2CC1OC2
C     -0.04745463     1.57466513    -0.04625781
C      1.49963030     1.35608389     0.00177065
C      1.19651583     0.17018832     0.97405275
C     -0.01319439     0.02758994     0.01752229
O      0.59087515    -0.34521523    -1.23213903
C      1.69964939     0.58252725    -1.30690974
H     -0.43612225     2.04021470     0.86083013
H     -0.48250545     2.02845296    -0.94014711
H      2.20637071     2.15158024     0.23511781
H      1.90182171    -0.66351242     1.01548934
H      0.92339656     0.50527907     1.97591485
H     -0.88050446    -0.60266617     0.20739146
H      1.60766390     1.20684801    -2.20365563
H      2.64746542     0.03288307    -1.35080623
      14
Molecule        650 -1341.68678082   C1C2CCC1O2
C     -0.06199852     1.59538325     0.07222106
C      1.46217796     1.35675997    -0.00077250
C      1.80048644     0.70026895     1.35529475
C      0.63706892    -0.34493567     1.36172859
C      0.01214303     0.05406419     0.00724778
O      1.19403938     0.19163900    -0.84467209
H     -0.48988284     2.07710314     0.95593175
H     -0.45251146     2.02438243    -0.85073701
H      2.16368648     2.06957054    -0.43405660
H      2.78699265     0.23307575     1.33529532
H      1.76280530     1.40393643     2.19128639
H      0.99618111    -1.37577470     1.34519545
H     -0.05342721    -0.22775477     2.20133150
H     -0.77410310    -0.56970874    -0.41780807
      16
Molecule        651 -1503.38342080   CC1C2CC1C2
C     -0.14575721     1.57916976     0.00247466
C      0.03290025     0.06892150     0.03013658
C      1.18372019    -0.64814198    -0.75255313
C      2.17819574    -0.15723067     0.34042159
C      0.91480740    -0.64579774     1.10834311
C      0.92136470    -1.88024910     0.16096570
H      0.78781308     2.13167042     0.13504143
H     -0.58294169     1.89478448    -0.95159495
H     -0.83250317     1.89730917     0.79504978
H     -0.94134297    -0.41577010    -0.11001637
H      1.34090046    -0.65298599    -1.83301328
H      3.08227345    -0.75846138     0.47181151
H      2.41758211     0.90655689     0.37369744
H      0.75966020    -0.64790095     2.18910755
H     -0.03081178    -2.40101173     0.02402261
H      1.75008173    -2.58301741     0.28160612
      14
Molecule        652 -1308.80465714   CC1C2CC1O2
C     -0.16147519     1.61257586    -0.00139320
C      0.02359532     0.10467726     0.03237325
C      1.18362595    -0.63872872    -0.69419943
C      2.19902804    -0.13705607     0.36041516
C      0.91781852    -0.63173223     1.07366026
O      0.91802394    -1.80985459     0.17442545
H      0.77059414     2.16634419     0.13597587
H     -0.59366166     1.92193874    -0.95921605
H     -0.85494876     1.92895078     0.78532313
H     -0.92355668    -0.42353301    -0.10794077
H      1.32709093    -0.82791847    -1.75903643
H      3.06937700    -0.78024516     0.49381811
H      2.45202624     0.92403627     0.39426338
H      0.74159201    -0.81250410     2.13503654
      14
Molecule        653 -1318.67789112   OC1C2CC1C2
O      0.22774976     1.38885932    -0.17497425
C      0.04465717     0.01048792    -0.03170427
C      0.00259447    -0.67903122     1.37067320
C     -1.43931309    -0.11018935     1.53899068
C     -1.37734179    -0.63085959     0.07063583
C     -0.65370420    -1.88393466     0.63937686
H     -0.34193333     1.85247303     0.44711436
H      0.71458193    -0.45450763    -0.76003723
H      0.79370549    -0.71229309     2.12119245
H     -2.09878654    -0.65620975     2.21876576
H     -1.55561570     0.96649298     1.70232717
H     -2.17386204    -0.60869851    -0.67455222
H     -0.02204211    -2.44898596    -0.05204199
H     -1.26135559    -2.54579070     1.25985095
      12
Molecule        654 -1123.73517197   OC1C2CC1O2
O      0.00894550     1.47412633    -0.10640247
C      0.02556800     0.07963908    -0.00871531
C     -0.09256758    -0.64455457     1.37352109
C     -1.53260405    -0.10169859     1.52158188
C     -1.34284145    -0.63240419     0.07994489
O     -0.62354961    -1.80529317     0.62775845
H      0.91588023     1.79304034    -0.07034450
H      0.72897608    -0.40603945    -0.69366409
H      0.66363852    -0.84049655     2.13473065
H     -2.18955669    -0.70267424     2.15118049
H     -1.65972264     0.97346228     1.65173502
H     -2.08065875    -0.81245892    -0.70195571
      14
Molecule        655 -1356.68237460   C1CC=CCO1
C     -0.00104217     1.41098608     0.01673095
C      1.44138036     1.92408304     0.01575310
C      2.23063727     1.21866168    -1.05625724
C      1.78165703     0.10132752    -1.62288207
C      0.49412511    -0.54858412    -1.19462568
O     -0.04103252    -0.00637027    -0.00300597
H     -0.53712165     1.71829582     0.91901380
H     -0.53917991     1.82036048    -0.85455680
H      1.44706873     3.00867478    -0.15277788
H      1.90214860     1.76296957     1.00000915
H      3.17770970     1.65332607    -1.36461540
H      2.33065701    -0.38961148    -2.42228557
H     -0.24612398    -0.48824949    -2.01522581
H      0.65333325    -1.61559485    -0.99613273
      16
Molecule        656 -1549.05167742   C1CCC=CC1
C     -0.01635317     1.52177468    -0.04033648
C      1.41413009     2.07260858     0.02388780
C      2.10545431     1.65277400     1.32996949
C      1.86092959     0.20167839     1.65810958
C      0.92968272    -0.54250872     1.06187766
C     -0.01601889    -0.01353325     0.01358014
H     -0.58902198     1.91157686     0.81140381
H     -0.52481373     1.86891854    -0.94632127
H      1.98688522     1.68277476    -0.82777908
H      1.41358486     3.16389689    -0.07066824
H      3.18491986     1.83978373     1.26348702
H      1.75371989     2.28085091     2.16267300
H      2.49370186    -0.24178027     2.42391601
H      0.82523042    -1.59090849     1.33293502
H     -1.03002189    -0.38517115     0.20939193
H      0.25866748    -0.42633400    -0.96913597
      13
Molecule        657 -1249.83445479   C1COC=NC1
C     -0.01762358     1.52874309    -0.00335585
C      1.41555314     2.04553758     0.01506448
O      2.14170945     1.51025339     1.13234068
C      1.84388521     0.23057298     1.46966485
N      0.94305185    -0.53517979     1.02301392
C      0.01828553    -0.00321146     0.02399881
H     -0.54616016     1.90458745     0.88001289
H     -0.54202344     1.90512488    -0.88771977
H      1.94217053     1.76110155    -0.90574188
H      1.46989231     3.13178764     0.11882499
H      2.52361536    -0.10687140     2.25054684
H     -0.97647962    -0.40969906     0.23665959
H      0.30367032    -0.39888125    -0.96030465
      18
Molecule        658 -1682.58820246   C1CCCCC1
C     -0.02192893     1.52832279     0.04439362
C      1.40789910     2.08542533    -0.01428733
C      2.16412329     1.56445404    -1.24542694
C      2.15683424     0.02951747    -1.30159178
C      0.72700531    -0.52758595    -1.24291140
C     -0.02921853    -0.00661664    -0.01177299
H     -0.52940773     1.87803283     0.95056370
H     -0.59753532     1.92261182    -0.80505837
H      1.38895376     3.18113488    -0.01477355
H      1.94875101     1.78482245     0.89421776
H      1.68862609     1.96024056    -2.15401640
H      3.19349745     1.94044797    -1.24642096
H      2.66431283    -0.32020108    -2.20775927
H      2.73243836    -0.36477193    -0.45213763
H      0.18615469    -0.22698325    -2.15141692
H      0.74595135    -1.62329537    -1.24242556
H      0.44627603    -0.40240232     0.89681738
H     -1.05859510    -0.38260359    -0.01078278
      16
Molecule        659 -1491.25366276   C1CCOCC1
C     -0.02140329     1.52945608     0.05098998
C      1.41729108     2.06267730    -0.01216289
C      2.15203389     1.45494706    -1.20946514
O      2.13160752     0.03705893    -1.17921841
C      0.81146985    -0.48082950    -1.20721475
C     -0.01451013    -0.00495568    -0.00971596
H     -0.52828484     1.88154218     0.95555502
H     -0.59127582     1.92306485    -0.80247637
H      1.43036620     3.15621868    -0.08691102
H      1.95432619     1.79162685     0.90536470
H      1.69565873     1.81659130    -2.14864897
H      3.20736258     1.74339387    -1.21863502
H      0.31137068    -0.18226039    -2.14630643
H      0.91265354    -1.57018896    -1.21483624
H      0.42920819    -0.41086175     0.90794010
H     -1.03363768    -0.40199690    -0.08264954
      14
Molecule        660 -1298.43569067   C1COCCO1
C     -0.00419492     1.39963066     0.00571004
C      1.42614153     1.92851056    -0.02330559
O      2.12868995     1.40733412    -1.14151591
C      2.12140113    -0.01227818    -1.12574936
C      0.69106401    -0.54115517    -1.09674249
O     -0.01148694    -0.01998063     0.02146770
H     -0.52776195     1.72984378     0.90819550
H     -0.55058234     1.77273808    -0.87632667
H      1.44091673     3.01858729    -0.11900045
H      1.93904447     1.64885920     0.91182201
H      2.64497819    -0.34249505    -2.02822705
H      2.66778028    -0.38537843    -0.24370420
H      0.17816619    -0.26149768    -2.03187140
H      0.67628197    -1.63123172    -1.00105080
      14
Molecule        661 -1303.52102741   C1COCOC1
C     -0.01385347     1.52517824     0.01686421
C      1.42845241     2.03682582    -0.03688200
O      2.11439838     1.46946147    -1.14612523
C      2.08032731     0.06801249    -1.09658243
O      0.77851411    -0.45231639    -1.14365124
C      0.00903125    -0.00510992    -0.03426255
H     -0.51405909     1.87405195     0.92731586
H     -0.56644962     1.90820087    -0.84728439
H      1.47454954     3.12153531    -0.16270493
H      1.95476263     1.77848215     0.89872582
H      2.60435118    -0.29739165    -1.98189484
H      2.58911840    -0.28447874    -0.17683389
H      0.43568034    -0.40680697     0.90153441
H     -0.99179714    -0.42646892    -0.15816076
      16
Molecule        662 -1517.85065160   C1CC2CCC12
C     -0.06709892     1.44012214    -0.32382078
C      1.38043517     1.62060111     0.22980301
C      1.44600145     0.10774135     0.57094471
C      0.94196115    -0.26564501     1.99079574
C     -0.50550262    -0.44625846     1.43703012
C     -0.01426204    -0.07436064     0.01232454
H     -0.85323641     2.00240927     0.18995750
H     -0.14901302     1.64958699    -1.39347854
H      2.09880727     1.92973862    -0.53382632
H      1.48868774     2.29447676     1.08556095
H      2.30917476    -0.44417673     0.19471162
H      1.37340052    -1.19135847     2.38024178
H      1.07416115     0.51207944     2.74961969
H     -0.87422868    -1.47186912     1.52020837
H     -1.26764910     0.21976875     1.85379203
H     -0.27065779    -0.76581619    -0.79227719
      14
Molecule        663 -1330.37404011   C1CC2OCC12
C     -0.06422384     1.50170880    -0.20494373
C      1.43300007     1.56751311     0.23797824
C      1.41150175     0.04445918     0.49310192
O      1.00926272    -0.29372049     1.83741766
C     -0.36291393    -0.49993744     1.42644276
C     -0.06013807    -0.04066688    -0.00793806
H     -0.77516729     2.04241325     0.42615084
H     -0.22585720     1.80987594    -1.24020994
H      2.10862566     1.86382865    -0.56945141
H      1.65967524     2.16075095     1.12649036
H      2.24881119    -0.56737054     0.14558091
H     -0.64939642    -1.55596391     1.51912357
H     -1.06974076     0.11232203     2.00184423
H     -0.40625865    -0.66603640    -0.82977244
      12
Molecule        664 -1140.71306816   C1OC2COC12
C      0.10517544     1.48689254     0.20173909
O      1.47490892     1.49175173    -0.28358313
C      1.40970785     0.09866029    -0.63129766
C      1.80167560    -0.83687041     0.52263737
O      0.44030328    -0.83245242     1.03094339
C     -0.01896433    -0.02136427    -0.06316333
H      0.02382908     1.78266881     1.25294137
H     -0.53574169     2.12409957    -0.42090298
H      1.75487734    -0.11014246    -1.64513720
H      2.10639863    -1.84715490     0.22104174
H      2.52389078    -0.42147137     1.23325425
H     -0.91039704    -0.41875025    -0.55106010
      16
Molecule        665 -1516.72176207   CC1C2CCC12
C     -0.03141518     1.55161759     0.02442557
C      0.08786245     0.04245764     0.07161286
C      1.33623570    -0.74865896    -0.22033963
C      2.59342482    -0.05606941     0.32318207
C      1.96218621    -0.06116051     1.75305978
C      0.71521631    -0.75358609     1.18617839
H      0.85670176     2.05412912     0.41623543
H     -0.17747220     1.89872700    -1.00459155
H     -0.88890988     1.89320135     0.61496283
H     -0.79475108    -0.46167116    -0.31991478
H      1.34153989    -1.53805699    -0.96342406
H      3.47909213    -0.69279479     0.26753746
H      2.84461718     0.91653063    -0.11260847
H      2.51951103    -0.70044507     2.44126305
H      1.80680721     0.90820992     2.23795271
H      0.17173735    -1.54735803     1.68608624
      14
Molecule        666 -1324.58777530   CC1C2COC12
C     -0.00682602     1.55132515     0.00493888
C      0.06281700     0.04298507    -0.06717381
C      0.65507374    -0.75011132    -1.22310131
C      1.94275977    -0.09214042    -1.70640382
O      2.46770765    -0.02487140    -0.35275724
C      1.32588266    -0.73813110     0.13534648
H      0.96234025     1.99612943    -0.23302549
H     -0.75459660     1.95322053    -0.68696021
H     -0.27680997     1.87535474     1.01561333
H     -0.80119783    -0.47589456     0.34550683
H      0.11817019    -1.53513684    -1.73842630
H      2.56349688    -0.75390469    -2.32085243
H      1.87597509     0.89448180    -2.18008064
H      1.49660670    -1.50213459     0.88576227
      14
Molecule        667 -1330.60370858   OC1C2CCC12
O     -0.01644633     1.43097958     0.29177715
C     -0.07704011     0.04253708     0.11857867
C     -0.44714203    -0.82702079     1.27024166
C     -1.52079055    -0.15229645     2.13382680
C     -2.44916482    -0.04201026     0.88361661
C     -1.36918282    -0.71706012     0.02821591
H     -0.30987329     1.84483227    -0.52666175
H      0.71991727    -0.36623492    -0.50449353
H      0.18798528    -1.64556986     1.58878735
H     -1.93009198    -0.82199644     2.89273403
H     -1.22249770     0.78642437     2.60615039
H     -3.35054554    -0.65029418     0.98087416
H     -2.73699191     0.96796618     0.57707595
H     -1.55210130    -1.43621159    -0.76262475
      12
Molecule        668 -1137.60689629   OC1C2COC12
O     -0.00012302     1.37600071     0.03852443
C     -0.05335084    -0.01340565     0.02266169
C     -1.35445749    -0.80028546     0.07039698
C     -2.38463340    -0.06114312    -0.77094563
O     -1.45432900     0.04835403    -1.89218543
C     -0.49470586    -0.75755479    -1.19017459
H     -0.33892060     1.66374703    -0.82058770
H      0.75662392    -0.46529683     0.58860546
H     -1.55233988    -1.59831034     0.77324904
H     -3.24720985    -0.66936089    -1.05987221
H     -2.71571188     0.91897292    -0.41044416
H      0.05215568    -1.49934371    -1.76160358
      14
Molecule        669 -1404.43521768   C1C2CC=CC12
C     -0.01571641     1.48459185     0.05907581
C      1.30748779     0.76714653     0.01003206
C      2.00375670     0.43570709     1.33145167
C      1.01146437    -0.46684323     2.03773317
C     -0.04868441    -0.74256017     1.27398912
C      0.01120821    -0.02979052    -0.03519219
H     -0.34333745     1.92438391     0.99599498
H     -0.30557114     2.03794289    -0.82848158
H      1.91315503     0.88817272    -0.88020011
H      2.96019659    -0.07833262     1.16385133
H      2.23781323     1.33365015     1.91841573
H      1.16134724    -0.81557159     3.05339868
H     -0.88312421    -1.37221098     1.56190376
H     -0.35134416    -0.50623098    -0.93947361
      11
Molecule        670 -1106.79492634   C1C2OC=NC12
C      0.00935135     1.49002086     0.07374265
C      1.31940730     0.76596546    -0.01620884
O      1.95347872     0.45667037     1.21872893
C      1.08419299    -0.36807061     1.86270087
N      0.01145816    -0.71584067     1.27452319
C      0.02044581    -0.02464622     0.00337329
H     -0.27176318     1.95864254     1.01094557
H     -0.30153198     2.01683627    -0.82172368
H      2.01850248     0.88717995    -0.83267287
H      1.39724719    -0.67206767     2.85375579
H     -0.41672811    -0.54330264    -0.84064306
      13
Molecule        671 -1278.51603009   C1C=CC2NC12
C     -0.04796037     1.53060682     0.01628642
C      1.40584736     1.96346384     0.04225005
C      2.24578447     0.92935869    -0.04428365
C      1.49154972    -0.35790341    -0.08646958
N      0.69342917    -0.58805406     1.15511599
C      0.04874193     0.00855815    -0.03418198
H     -0.59455008     1.87372757     0.90290342
H     -0.57478786     1.92999116    -0.86052536
H      1.69855934     3.00183225     0.15090705
H      3.32739505     0.98793775    -0.04259462
H      1.86426983    -1.21912478    -0.63072728
H      0.43400148    -1.57305942     1.19164461
H     -0.70852174    -0.56511735    -0.55755515
      12
Molecule        672 -1216.38192499   C1C=CC2OC12
C     -0.04532500     1.53160790     0.01227620
C      1.40769872     1.96633437     0.03989004
C      2.24795440     0.93149967    -0.04608141
C      1.48209853    -0.35100993    -0.08409424
O      0.68733365    -0.57334082     1.10526947
C      0.05379495     0.01016157    -0.03381056
H     -0.59805074     1.87508302     0.89507330
H     -0.57249989     1.92352422    -0.86714084
H      1.69910743     3.00467628     0.15187980
H      3.32926965     0.98430067    -0.05022620
H      1.86766195    -1.25088825    -0.55351132
H     -0.73186459    -0.58698099    -0.48893405
      16
Molecule        673 -1538.26918222   C1C2CCCC12
C     -0.00522540     1.50691286     0.32855964
C      1.28841733     0.81752776    -0.03481098
C      2.15764314     0.29985793     1.10292330
C      1.18050405    -0.45141545     2.03893182
C      0.04803280    -0.96483023     1.11738847
C     -0.01043178     0.03887825    -0.02590755
H     -0.17849565     1.80770900     1.35735912
H     -0.42121254     2.19245281    -0.40176801
H      1.76837199     1.09303938    -0.96762919
H      2.90450732    -0.39302084     0.69593341
H      2.70582629     1.09058918     1.62722548
H      1.66858392    -1.25926686     2.59051535
H      0.77423975     0.23484403     2.78852011
H      0.30310018    -1.95253529     0.71377157
H     -0.90238288    -1.07249058     1.65196609
H     -0.48898451    -0.26023125    -0.95215469
      14
Molecule        674 -1345.60243991   C1C2CCOC12
C     -0.08626984     1.40953964     0.29389815
C      1.30805555     0.87917551    -0.00330623
C      2.10721963     0.33055256     1.16871791
C      1.09951703    -0.61410603     1.86495361
O      0.15626608    -1.01896616     0.87235195
C      0.11614456    -0.02627549    -0.11912568
H     -0.36415135     1.63130072     1.31913443
H     -0.52504710     2.07789770    -0.43931694
H      1.83934551     1.24547727    -0.87358608
H      2.97042637    -0.22709333     0.79033398
H      2.47834096     1.09784453     1.85504797
H      1.55940098    -1.51598128     2.27839571
H      0.58448767    -0.09470374     2.68504807
H     -0.28008320    -0.40298152    -1.05446870
      14
Molecule        675 -1348.50090615   C1C2COCC12
C     -0.00917084     1.50948879     0.01589388
C      1.31136702     0.78270775    -0.00031117
C      1.94199852     0.52541192     1.35646176
O      0.88474229     0.05197539     2.18733673
C     -0.03620780    -0.66696752     1.37047807
C      0.01666155     0.00231376     0.00886238
H     -0.30613535     2.01292224     0.93102158
H     -0.31535555     2.00672324    -0.89760758
H      1.94778751     0.82778984    -0.87591752
H      2.74462990    -0.22499448     1.26386092
H      2.35718618     1.41556059     1.84121471
H      0.25156029    -1.72771193     1.28152508
H     -1.01213042    -0.61532194     1.86508769
H     -0.32948229    -0.54485251    -0.85978221
      12
Molecule        676 -1154.35198647   C1C2OCOC12
C      0.02216874     1.46174267     0.30572517
C      1.30929557     0.76165074    -0.09072151
O      2.11100871     0.21728421     0.92876568
C      1.25533899    -0.57472673     1.73369482
O      0.14503070    -0.96270888     0.94372723
C      0.03025409    -0.00603844    -0.08098816
H     -0.13968930     1.74452315     1.33981937
H     -0.39636495     2.14983957    -0.42150665
H      1.88145397     1.04029642    -0.96590328
H      1.79358071    -1.46724276     2.06843124
H      0.91435378     0.00446397     2.60736839
H     -0.49449279    -0.38576376    -0.94782216
      14
Molecule        677 -1353.75065036   C1CC2OC2C1
C      0.16974796     1.39805143     0.39640969
C      1.39447659     2.00840164    -0.33082741
C      2.13490361     0.79965622    -0.86798746
O      2.29375706    -0.25159389     0.09705462
C      1.23436651    -0.36018735    -0.86604696
C     -0.11927872     0.05876687    -0.32756656
H      0.43141110     1.19662900     1.43702801
H     -0.69312136     2.06801120     0.39742846
H      1.08904470     2.63769429    -1.17645415
H      2.00970360     2.62580520     0.33106085
H      2.95409293     0.90997653    -1.57444530
H      1.32932259    -1.18263934    -1.57094463
H     -0.56391253    -0.68887298     0.33660425
H     -0.80599711     0.19698290    -1.17237226
      13
Molecule        678 -1222.44868654   C1OCC2NC12
C     -0.03323970     1.50470630    -0.02488839
O      1.03373750     1.95621838     0.80379669
C      2.05011519     0.96032246     0.86851814
C      1.36025641    -0.35284803     0.56666340
N      0.13661037    -0.54185426     1.37366325
C      0.03745001    -0.00719671    -0.00059593
H     -0.96302956     1.90972261     0.38768861
H      0.07994619     1.86254181    -1.06154847
H      2.84191119     1.14083627     0.12286713
H      2.49185187     1.00695591     1.86924850
H      1.93620530    -1.21007251     0.23526829
H     -0.11573222    -1.52757045     1.36147483
H     -0.43730293    -0.58987035    -0.78256459
      12
Molecule        679 -1160.15331151   C1OCC2OC12
C     -0.02419703     1.50580383    -0.04499881
O      1.05396609     1.96740332     0.76231705
C      2.05863002     0.96214443     0.84818673
C      1.35073156    -0.34604453     0.57273296
O      0.15756785    -0.50668686     1.34671963
C      0.04194172    -0.00442437     0.01148067
H     -0.94971920     1.92088092     0.36711659
H      0.07498538     1.83780628    -1.09185598
H      2.85492715     1.11218621     0.10027557
H      2.50230379     1.01983416     1.84745888
H      1.90204910    -1.24989769     0.32929068
H     -0.49752208    -0.62356160    -0.69972514
      11
Molecule        680 -1091.20194355   N=C1OC2CC12
N     -0.05623003     1.21392638    -0.02467804
C     -0.06681519    -0.03606580     0.04108126
O      0.99028185    -0.94340426     0.17502764
C      0.06571023    -2.04534628    -0.02265502
C     -0.90615899    -2.08184323     1.09750776
C     -1.11120053    -1.09846839    -0.06269276
H      0.89353068     1.58064109     0.05557765
H      0.37774062    -2.84739419    -0.67637431
H     -1.60683585    -2.91130990     1.09699742
H     -0.60993898    -1.72088710     2.07717235
H     -2.00156872    -1.07552924    -0.67238438
      12
Molecule        681 -1219.79808654   O=C1CC2CC12
O      0.01485103     0.03713551    -0.09128624
C      0.02393844     1.22715340     0.04498108
C     -1.11141372     2.28735450     0.13935799
C     -0.02164755     3.35694596    -0.03373366
C      0.94110000     3.26574456     1.09253195
C      1.09146610     2.27422044    -0.05872268
H     -1.78210316     2.18151779    -0.71820105
H     -1.70512446     2.32912858     1.05717025
H     -0.09008147     4.21715806    -0.68551685
H      1.72839760     4.01178448     1.12531398
H      0.61369893     2.92097228     2.06973272
H      2.00988702     2.21117425    -0.62861440
      11
Molecule        682 -1098.41265486   O=C1CC2CN12
O      0.04201457     0.01856631     0.01607058
C     -0.00801304     1.20587138     0.05417180
C     -1.12586668     2.26394922     0.13357257
C      0.01502629     3.27579127     0.05389695
C      1.00646830     3.04042402     1.10881862
N      1.07032803     2.17248147    -0.11130840
H     -1.76107412     2.22895879    -0.75512548
H     -1.75517114     2.27280788     1.02708457
H      0.04247433     4.13782087    -0.60048202
H      1.86253321     3.70280769     1.17958538
H      0.70297880     2.58834149     2.05029561
      11
Molecule        683 -1090.03979601   O=C1CC2NC12
O      0.01206747     0.02732903    -0.07138617
C      0.01406395     1.21615020     0.04515213
C     -1.11734178     2.28891913     0.13190368
C     -0.01244363     3.33382901    -0.07488878
N      0.87110947     3.20151042     1.08672085
C      1.07245114     2.28871782    -0.09537829
H     -1.80277788     2.17614775    -0.71270061
H     -1.67416018     2.36134998     1.06789252
H     -0.06267390     4.24080542    -0.66198738
H      1.60334129     3.90850497     1.00903229
H      2.02526752     2.25277317    -0.60762337
      10
Molecule        684 -1025.97735432   O=C1CC2OC12
O      0.01579233     0.01927318    -0.04741440
C      0.00760966     1.20847529     0.04272178
C     -1.12790098     2.28222330     0.11243563
C     -0.01238302     3.32095099    -0.06862452
O      0.85410701     3.16660329     1.04632320
C      1.06893725     2.30088669    -0.08947365
H     -1.80572689     2.16820363    -0.73888481
H     -1.69661660     2.36173079     1.04045268
H     -0.03590130     4.27747147    -0.57496557
H      2.05418726     2.29353811    -0.53966973
      11
Molecule        685 -1091.35693839   O=C1CN2CC12
O      0.02608483     0.02449095    -0.02403574
C      0.01834294     1.21597973     0.07809337
C     -1.08477279     2.29799734     0.06379459
N     -0.03303238     3.35272719    -0.17550502
C      0.80087414     3.32546823     1.01650464
C      1.06134568     2.28828998    -0.02867515
H     -1.73489313     2.18599939    -0.80788299
H     -1.69056337     2.45775805     0.96010611
H      1.52100395     4.13617835     1.07208626
H      0.36367814     3.03470579     1.96976106
H      1.96768438     2.27215349    -0.62289611
      11
Molecule        686 -1106.05572019   O=C1NC2CC12
O     -0.00329094     0.04866582     0.06684071
C      0.02252333     1.24308408    -0.00219274
N     -1.01167799     2.20548116    -0.00859284
C     -0.05777562     3.31840227    -0.03600339
C      0.90174949     3.25301194     1.10794491
C      1.08916328     2.32638247    -0.09916910
H     -1.80533554     2.16230563     0.62145400
H     -0.23359585     4.18266933    -0.66194861
H      1.63521215     4.05158083     1.17843638
H      0.58316842     2.84346047     2.06221013
H      1.98220444     2.33158706    -0.70662574
      10
Molecule        687 -1041.62493044   O=C1OC2CC12
O     -0.04435571     0.07439580    -0.02874003
C      0.04507940     1.25509599     0.03671496
O     -0.98947510     2.17340863     0.21529557
C     -0.05755127     3.26949939     0.00595109
C      0.93390829     3.28313685     1.10560305
C      1.10767263     2.31725865    -0.08035613
H     -0.37440644     4.07581637    -0.63880622
H      1.64724427     4.10180697     1.10838713
H      0.65328478     2.90357879     2.08255937
H      1.98591307     2.29500347    -0.70751565
      16
Molecule        688 -1517.61282552   CC1CC2CC12
C     -0.09984851     1.57888079     0.03835312
C      0.07008079     0.06445893     0.03088175
C      1.14886247    -0.58683596    -0.90750347
C      1.75758189    -1.29458540     0.30965363
C      2.20385622    -0.27830510     1.32071645
C      0.74120965    -0.62048567     1.23419772
H      0.84734083     2.09168448     0.23509057
H     -0.47555379     1.93711781    -0.92676821
H     -0.81283650     1.89096208     0.80981584
H     -0.89927143    -0.40594522    -0.16303296
H      0.71022920    -1.26496377    -1.64281965
H      1.81753024     0.10634723    -1.43078156
H      2.11839945    -2.31583698     0.32662461
H      2.71470821    -0.67802014     2.19111005
H      2.57737567     0.69116550     0.99861132
H      0.21278784    -1.03759357     2.08395091
      14
Molecule        689 -1330.45749887   CC1CC2OC12
C     -0.04716420     1.56389018     0.06759507
C      0.04074098     0.04558331     0.01144346
C      1.11577132    -0.61583576    -0.93612377
C      1.72360844    -1.28828428     0.30049964
O      2.09999497    -0.24354165     1.20670565
C      0.73213595    -0.66762383     1.19120917
H      0.92900749     1.98928078     0.31627683
H     -0.36610950     1.97562163    -0.89579624
H     -0.76776696     1.89164512     0.82501800
H     -0.94249862    -0.39788043    -0.17627846
H      0.67509999    -1.31928429    -1.64653952
H      1.78770461     0.06578926    -1.46413321
H      2.25914790    -2.22741120     0.38138845
H      0.31007090    -1.00280296     2.13273232
      14
Molecule        690 -1327.39839021   CC1OC2CC12
C     -0.06707984     1.55414026     0.00323524
C      0.09330089     0.05001395     0.07397940
O      1.13211162    -0.47248594    -0.81343369
C      1.69621917    -1.21720003     0.26795801
C      2.23120790    -0.30332326     1.32184346
C      0.74859157    -0.62519817     1.28231466
H      0.85008862     2.07051452     0.29800609
H     -0.31962604     1.85973043    -1.01714998
H     -0.87782914     1.87698953     0.66536354
H     -0.85453447    -0.44590730    -0.17396654
H      2.02681845    -2.23039989     0.07142944
H      2.76478422    -0.78606855     2.13508471
H      2.60942441     0.67568699     1.04269831
H      0.22357550    -1.08241512     2.10984996
      14
Molecule        691 -1331.83174461   OC1CC2CC12
O     -0.08579570     1.44962732    -0.07413895
C     -0.02508067     0.04363281     0.03781449
C      0.23948230    -0.59389875     1.45068567
C     -1.11775504    -1.29697144     1.34550649
C     -2.20319265    -0.27238918     1.19720376
C     -1.38653567    -0.63567735    -0.01263363
H      0.80894145     1.79578567     0.00414569
H      0.65917560    -0.38058274    -0.70949702
H      1.09826819    -1.26933609     1.45239813
H      0.34006280     0.11928951     2.27570587
H     -1.32092441    -2.31774359     1.64372579
H     -3.21720686    -0.65878694     1.19133638
H     -2.09782252     0.70989920     1.64896592
H     -1.84066383    -1.05092185    -0.90387884
      13
Molecule        692 -1208.32658594   OC1CC2NC12
O      0.02686152     1.39516498    -0.10197889
C      0.03401619    -0.00006901    -0.01190638
C      0.31512319    -0.66530044     1.39713744
C     -1.08380325    -1.27556617     1.33166390
N     -2.01774212    -0.12845922     1.18526873
C     -1.34044660    -0.69121902    -0.01191945
H     -0.69293756     1.68128259     0.47774484
H      0.70926353    -0.37436507    -0.78421803
H      1.11778233    -1.40489945     1.35172022
H      0.49385411     0.02975450     2.22111248
H     -1.42956924    -2.21312023     1.74831633
H     -2.96829737    -0.49449744     1.19712635
H     -1.91762235    -1.06014927    -0.85109182
      12
Molecule        693 -1145.09559429   OC1CC2OC12
O      0.05994454     1.39006325    -0.11903871
C      0.04185153    -0.00431790    -0.01876535
C      0.32402371    -0.66663682     1.39139758
C     -1.08865902    -1.24807372     1.33440946
O     -1.98865585    -0.13655313     1.18048088
C     -1.34889404    -0.66711198     0.00738829
H     -0.62927105     1.70628668     0.47981219
H      0.69958117    -0.39701574    -0.79757888
H      1.11450330    -1.41984531     1.34748660
H      0.51634724     0.02614969     2.21402739
H     -1.49098476    -2.14406246     1.79106973
H     -1.99226490    -0.98312530    -0.80582086
      13
Molecule        694 -1204.44857742   OC1CN2CC12
O     -0.09424436     1.47110041    -0.03827952
C     -0.02537921     0.06383644     0.02422161
C      0.20516575    -0.64036817     1.39495522
N     -1.09205021    -1.39765800     1.27881058
C     -2.13415254    -0.35885428     1.23693314
C     -1.37926358    -0.62106573    -0.00365598
H      0.80335399     1.81807249    -0.06003403
H      0.64647393    -0.33572749    -0.74587262
H      1.05074879    -1.33130265     1.40876688
H      0.25305629     0.02111565     2.26626419
H     -3.13923103    -0.76477149     1.29500662
H     -1.98126208     0.57264978     1.77627645
H     -1.82790127    -1.09296999    -0.87127560
      14
Molecule        695 -1356.92835831   C1C2C3CC2C13
C     -0.08663862     1.62437688     0.01064145
C      1.42123556     1.30515896    -0.00474006
C      1.24598672     0.05950496     0.93328370
C      2.02640416    -0.86497117    -0.02176299
C      1.22886772     0.06952439    -0.95260909
C     -0.01655513     0.08462634     0.00182689
H     -0.48218897     2.09577577     0.91649655
H     -0.49907742     2.10485746    -0.88282573
H      2.27339180     1.98733406    -0.00857002
H      1.23534559     0.07747810     2.02466431
H      3.11629129    -0.75865743    -0.03145788
H      1.74450439    -1.92316589    -0.02446001
H      1.19884566     0.09945661    -2.04336603
H     -0.82804800    -0.64545368     0.00503333
      13
Molecule        696 -1226.46851220   C1C2C3CN2C13
C     -0.09412037     1.61297602     0.01342523
C      1.40427272     1.29754018     0.03415734
C      1.25450454     0.07709449     0.99241716
C      2.00710884    -0.78435336    -0.01428943
N      1.21603586     0.11552380    -0.95946387
C      0.02230511     0.08622294     0.03754335
H     -0.51253967     2.09282585     0.90170156
H     -0.48190503     2.05281252    -0.90908924
H      2.26425610     1.96298451    -0.06379270
H      1.25918676     0.07481747     2.08807233
H      3.09176158    -0.65731789    -0.09822213
H      1.73880390    -1.84320539    -0.09490545
H     -0.75036323    -0.67937424    -0.05640536
      12
Molecule        697 -1162.57738059   C1C2C3OC2C13
C     -0.09454516     1.63001234     0.01066957
C      1.42184489     1.33812452    -0.00443452
C      1.25422138     0.06102030     0.87827543
O      1.99900714    -0.81236960    -0.02105228
C      1.23835421     0.07048449    -0.89756955
C     -0.03792416     0.08677329     0.00193952
H     -0.49303561     2.09947727     0.91422654
H     -0.50907185     2.10904232    -0.88056835
H      2.27174088     2.02027431    -0.00839267
H      1.36977440    -0.06829734     1.95430872
H      1.33465004    -0.04734721    -1.97681277
H     -0.84196593    -0.64887129     0.00520350
      12
Molecule        698 -1098.54568686   N1C2C3NC2C13
N     -0.11186700     1.57626396    -0.04504370
C      1.36315699     1.31047808     0.00877371
C      1.26293693     0.03351397     0.91922579
N      1.97198366    -0.88676240    -0.02923463
C      1.23093817     0.06224610    -0.92282273
C     -0.00960066     0.08144826     0.01270024
H     -0.43610650     1.93949335     0.85546507
H      2.12126250     2.09657132    -0.00106159
H      1.32807922    -0.04915109     2.00627964
H      2.97277782    -0.67191013    -0.04446943
H      1.25140934     0.02174022    -2.01143827
H     -0.86591411    -0.59223192     0.00762015
      11
Molecule        699 -1032.09180659   N1C2C3OC2C13
N     -0.10899866     1.58256897    -0.04332570
C      1.36476473     1.31194741     0.00887050
C      1.25767717     0.02606480     0.89761517
O      1.99540472    -0.82008887    -0.02953343
C      1.22517925     0.05570466    -0.90070396
C     -0.03474852     0.08619172     0.01395798
H     -0.43099370     1.95393258     0.85381898
H      2.13063351     2.08752125    -0.00172009
H      1.39100917    -0.12171606     1.97036388
H      1.31349057    -0.04960540    -1.98032685
H     -0.90452706    -0.57080580     0.00931488
      10
Molecule        700  -965.08007039   O1C2C3OC2C13
O     -0.10576443     1.53722607     0.00945200
C      1.32711717     1.29283921    -0.00419728
C      1.24706627     0.01931120     0.89861639
O      1.99295728    -0.82404684    -0.02086473
C      1.23135507     0.02867556    -0.91856754
C     -0.03114743     0.08553714     0.00132439
H      2.01553822     2.13718266    -0.00577106
H      1.37175644    -0.11609719     1.97237576
H      1.33748808    -0.09560878    -1.99566171
H     -0.95038824    -0.49911238     0.00622996
      16
Molecule        701 -1516.51970402   C1CC1C1CC1
C     -0.20829399     1.32668064    -0.20270883
C      1.25292818     1.14412833     0.13188084
C      0.33181754    -0.05074211     0.09482293
C     -0.04562141    -0.75978442     1.35626758
C     -0.96694341    -1.95449441     1.31923151
C      0.49427396    -2.13731170     1.65369743
H     -0.84475230     1.79016428     0.54422062
H     -0.47788011     1.56868000    -1.22491926
H      1.98308847     1.26122742    -0.66140896
H      1.59645767     1.48518515     1.10320375
H      0.44590383    -0.70994490    -0.76305878
H     -0.15952148    -0.10060425     2.21419172
H     -1.69706558    -2.07150095     2.11256981
H     -1.31060048    -2.29544830     0.34791762
H      1.13059157    -2.60087766     0.90669863
H      0.76390620    -2.37939775     2.67587537
      14
Molecule        702 -1329.26648590   C1CC1C1CO1
C      0.00955342     1.54218378     0.00048010
C      1.30076044     0.76845423     0.00793308
C     -0.01710708     0.03186125     0.04143284
C     -0.44763965    -0.65871407     1.28872620
C     -1.60207079    -1.56498405     1.33211963
O     -0.26800331    -2.07799489     1.34459648
H     -0.26683369     2.07746883     0.90322744
H     -0.30004588     2.03225725    -0.91549157
H      1.88524633     0.72403233    -0.90389987
H      1.89457293     0.77983461     0.91610115
H     -0.31232548    -0.47943835    -0.87005623
H     -0.17594513    -0.14342208     2.21341897
H     -2.16360460    -1.69107854     2.25721108
H     -2.16701862    -1.75520793     0.41989365
      15
Molecule        703 -1385.81387419   C1CC1N1CC1
C     -0.20877370     1.27696519    -0.37138955
C      1.10863923     1.01400387     0.33060484
C      0.21618788    -0.13507762    -0.02438170
N     -0.37110935    -0.96256716     1.00009253
C     -1.22642088    -0.37246148     2.01959440
C     -1.80781316    -1.21459020     0.93755698
H     -0.99444372     1.75564669     0.20251849
H     -0.19424341     1.56615118    -1.41671701
H      2.03560246     1.14655442    -0.21602216
H      1.16787526     1.28561181     1.37951242
H      0.53237428    -0.74512420    -0.86598905
H     -1.09381062    -0.77149903     3.02150711
H     -1.44156259     0.69332577     1.98721686
H     -2.37981495    -0.69704638     0.16958292
H     -2.11911884    -2.23655309     1.13488941
      14
Molecule        704 -1269.20755462   C1NC1C1CN1
C      0.28945700     1.44092731     0.22934182
N      1.15429037     0.33397716    -0.21962193
C     -0.27326873     0.08181779     0.01873603
C     -0.59272708    -0.83073335     1.16619634
C      0.04866803    -2.16627826     1.24567098
N      0.42834775    -1.09640915     2.18597571
H      0.48943005     1.78780999     1.23909132
H      0.03299064     2.22285224    -0.48004555
H      1.34730478     0.40937345    -1.21352422
H     -0.91447475    -0.04334433    -0.85294494
H     -1.59921886    -0.71217279     1.56407885
H     -0.48326991    -3.00460933     1.68657504
H      0.75425716    -2.42707242     0.46104478
H      1.30314668    -0.68987241     1.85238359
      13
Molecule        705 -1203.95347245   C1NC1C1CO1
C     -0.28127101     1.28175818    -0.24569103
N      1.09729503     1.29066997     0.26416123
C      0.38116444     0.01009312     0.14615283
C      0.05442641    -0.67905314     1.42663601
C     -0.55826663    -2.01280102     1.44935194
O      0.82861124    -1.84067158     1.74241400
H     -1.01298365     1.73919727     0.41513383
H     -0.46032638     1.45470163    -1.30359418
H      1.75888400     1.39538703    -0.49990521
H      0.67166244    -0.66678716    -0.65526881
H     -0.11784701    -0.00803739     2.26873000
H     -1.18591110    -2.30610675     2.28979551
H     -0.77822671    -2.51997773     0.51008354
      12
Molecule        706 -1140.56372091   C1OC1C1CO1
C      0.40540519     1.36393674     0.31706310
O      1.04522588     0.28337289    -0.36932497
C     -0.31191620     0.11489732     0.02442377
C     -0.57899310    -0.89795508     1.09756208
C      0.36792319    -1.98899843     1.36822976
O      0.27084877    -0.85690820     2.23832519
H      0.75697424     1.53213955     1.33176288
H      0.21432110     2.25158496    -0.28353993
H     -1.02915457     0.10232929    -0.79806958
H     -1.63613164    -1.05383894     1.31946873
H      0.00701275    -2.92905066     1.78199530
H      1.28193478    -2.03705187     0.78190025
      14
Molecule        707 -1357.72843289   C1C2C1C1CC21
C     -0.00116959     1.49549051    -0.10208586
C      1.31415965     0.77239974     0.01231837
C      0.00945570    -0.00478804     0.02076408
C      0.44588253    -0.75148223    -1.27311731
C      0.78329943     0.15325629    -2.42794904
C      1.75057273     0.02572941    -1.28158068
H     -0.30019958     2.00739286     0.80824168
H     -0.31489411     2.01237122    -1.00223645
H      1.99482202     0.94916723     0.83508687
H     -0.46221330    -0.51444256     0.85099088
H      0.29837013    -1.81573351    -1.40390468
H      1.09346788    -0.37718759    -3.32381987
H      0.23827255     1.06584837    -2.64238143
H      2.75538215    -0.35207641    -1.41984412
      13
Molecule        708 -1233.02347611   C1C2C1C1NC21
C      0.00730098     1.48047917    -0.15054723
C      1.32098220     0.76608027     0.03090751
C      0.01299496    -0.01379503     0.03964549
C      0.48489769    -0.77153723    -1.23842406
N      0.74615705     0.21689522    -2.31745421
C      1.75062213    -0.01677647    -1.24693295
H     -0.32014332     2.03944112     0.72065023
H     -0.25634771     1.91195427    -1.10732940
H      1.99233206     0.96256499     0.85624111
H     -0.47089738    -0.50610131     0.87269695
H      0.28341340    -1.80994747    -1.46654859
H      1.05526457    -0.31070735    -3.13329203
H      2.75767415    -0.33452784    -1.48318195
      12
Molecule        709 -1171.86954081   C1C2C1C1OC21
C      0.00962288     1.47538658    -0.14217360
C      1.32325829     0.76357091     0.04201382
C      0.01531870    -0.01757384     0.05100354
C      0.48626808    -0.75616541    -1.24522899
O      0.75250790     0.20656201    -2.27548041
C      1.73708873    -0.00881830    -1.25400999
H     -0.32289138     2.04215517     0.72143666
H     -0.24917044     1.89766818    -1.10466534
H      1.99774667     0.95441834     0.86568098
H     -0.46416238    -0.51588465     0.88260945
H      0.24127495    -1.76556021    -1.55253996
H      2.73883022    -0.27332362    -1.57006910
      13
Molecule        710 -1231.88517393   C1C2C1N1CC21
C     -0.02275850     1.49387662    -0.07475581
C      1.32269553     0.82087881    -0.01643691
C      0.05854293    -0.00258771     0.03857558
N      0.42675331    -0.80191346    -1.20199561
C      0.61565183     0.09766576    -2.35920229
C      1.65790873     0.05714386    -1.31291189
H     -0.31042766     1.96532861     0.86055582
H     -0.38634699     2.02448021    -0.94737485
H      2.05165338     1.01909115     0.75740479
H     -0.39321434    -0.55763006     0.85046058
H      0.81785018    -0.46227447    -3.26819778
H     -0.02373532     0.95935393    -2.51076792
H      2.62921484    -0.39888587    -1.47702838
      12
Molecule        711 -1101.57655760   N1C2C1C1NC21
N      0.00539790     1.42541019    -0.22786565
C      1.30115445     0.75926661     0.04694067
C      0.04986442    -0.02916814     0.05581888
C      0.51414362    -0.78055753    -1.23727707
N      0.75242027     0.21639201    -2.30852212
C      1.76542538     0.00789045    -1.24616570
H     -0.27248914     1.87626532     0.64488358
H      1.94279071     1.06700157     0.86184238
H     -0.49635041    -0.46989453     0.87914893
H      0.34169914    -1.82618835    -1.45495082
H      1.07898236    -0.31101413    -3.11931358
H      2.78082404    -0.28926446    -1.47227866
      11
Molecule        712 -1040.26699995   N1C2C1C1OC21
N      0.00660695     1.42209750    -0.22103670
C      1.30177668     0.75925739     0.05853845
C      0.05097915    -0.03032632     0.06781809
C      0.51517244    -0.76513561    -1.24563638
O      0.75941975     0.20597848    -2.26075258
C      1.75157013     0.01501230    -1.25461496
H     -0.27563518     1.87931343     0.64685031
H      1.94504826     1.06073927     0.87399479
H     -0.48915822    -0.47591502     0.89205153
H      0.29556587    -1.78193283    -1.54659923
H      2.76069812    -0.22646192    -1.56450354
      10
Molecule        713  -977.92016915   O1C2C1C1OC21
O      0.01055380     1.37865291    -0.22986303
C      1.27533632     0.78664844     0.05224677
C      0.05353978    -0.01505780     0.06246989
C      0.54173803    -0.77567426    -1.24126973
O      0.77024288     0.19495718    -2.25881474
C      1.76350772     0.02607046    -1.25152718
H      1.87986362     1.19718980     0.85151237
H     -0.55429754    -0.40003514     0.87188281
H      0.34485839    -1.80090890    -1.52928649
H      2.77896539    -0.20359711    -1.54972345
      13
Molecule        714 -1246.43272595   C1C2C3C1CN23
C     -0.01437154     1.48948391    -0.13315151
C      1.49599238     1.40554667     0.07802679
C      1.38332215     0.12430050     0.81296118
C     -0.01385580    -0.04726095     0.09414465
C      0.81671769    -0.55033647    -1.09680355
N      2.02828742     0.13153803    -0.53003235
H     -0.48799744     2.02422309     0.69422827
H     -0.40268066     1.86137158    -1.08787416
H      2.21476603     2.20530837     0.19706189
H      1.83961361    -0.26682856     1.71247274
H     -0.90037223    -0.56215557     0.45899154
H      0.99566539    -1.62848582    -1.08247385
H      0.52528313    -0.23389779    -2.10590336
      14
Molecule        715 -1372.45482511   C1C2C3CC1C23
C     -0.01359626     1.49082568     0.13684956
C      1.50338337     1.41936990    -0.02166153
C      1.97153499     0.10491215     0.62559899
C      0.73218005    -0.60315397     1.16791438
C      0.00004411    -0.04729326    -0.08520040
C      1.41745146     0.11582863    -0.77910687
H     -0.43712129     1.86188267     1.07820963
H     -0.47353815     2.01610369    -0.70507189
H      2.19946464     2.23258494    -0.18380669
H      3.00321651    -0.02414975     0.92745193
H      0.84636366    -1.68986268     1.11972160
H      0.33901174    -0.31737082     2.15125591
H     -0.86725020    -0.55905390    -0.49720995
H      1.82864485    -0.20366549    -1.72534605
      13
Molecule        716 -1253.71497334   C1C2C3CC1N23
C     -0.01652462     1.50051558     0.14190008
C      1.49199868     1.37978859     0.03135984
C      1.91801565     0.09314206     0.66307510
C      0.68696018    -0.62413933     1.18504237
C      0.00970294    -0.02659220    -0.06366140
N      1.41171281     0.09833427    -0.75470384
H     -0.46678470     1.89916107     1.05751230
H     -0.43034583     2.01255262    -0.73045631
H      2.20751253     2.15091455    -0.23167697
H      2.95876051    -0.11798032     0.88230343
H      0.80134799    -1.70737893     1.09591759
H      0.28483717    -0.37089062     2.17203761
H     -0.79670964    -0.54589789    -0.57753822
      13
Molecule        717 -1239.52384670   C1C2C3CN1C23
C     -0.00137407     1.45447081     0.11431351
C      1.51043171     1.39483149    -0.01100932
C      1.92786545     0.08649529     0.69529842
C      0.63329765    -0.53470443     1.18826176
N     -0.04842749    -0.05053353    -0.07876745
C      1.36763481     0.06829271    -0.69558099
H     -0.46229726     1.80969360     1.04350048
H     -0.47617795     1.94110869    -0.74168752
H      2.22996310     2.17943595    -0.20967181
H      2.95072655    -0.07962152     1.00987317
H      0.66239916    -1.62746891     1.18498553
H      0.17267946    -0.18035489     2.11793453
H      1.68502609    -0.34201799    -1.64320373
      12
Molecule        718 -1178.50545344   C1C2C3OC1C23
C     -0.00759046     1.50392943     0.12779791
C      1.51074278     1.43583219    -0.03837096
C      1.89974990     0.07982380     0.57917987
O      0.72182860    -0.51566566     1.12150944
C      0.03777680    -0.03362377    -0.07101174
C      1.41294310     0.12956202    -0.82635310
H     -0.42975914     1.85908104     1.07311284
H     -0.47803330     2.00742375    -0.72060159
H      2.21923631     2.24381796    -0.16687735
H      2.86090420    -0.15422500     1.01667243
H     -0.82847450    -0.63093949    -0.34646936
H      1.80889645    -0.19868674    -1.77675211
      12
Molecule        719 -1202.76245948   C12C3C1C1C2C31
C     -0.03300098     1.52171786     0.00865946
C     -0.03537806     0.76832260    -1.31403633
C     -0.01248046    -0.00039622    -0.00032316
C      1.54600984     0.02057825    -0.01523224
C      1.52559736     1.54269232    -0.00600733
C      1.52321687     0.78950857    -1.32882358
H     -0.77062951     2.19891372     0.41771519
H     -0.77517307     0.76300823    -2.10314500
H     -0.73151567    -0.70203453     0.40057285
H      2.29120155    -0.66136169     0.37164339
H      2.25230351     2.23958649     0.38928171
H      2.24778043     0.80411464    -2.13182522
      11
Molecule        720 -1079.68839981   C12C3C1N1C2C31
C     -0.04315274     1.54027273     0.00864653
C     -0.05810931     0.78200618    -1.32713943
C      0.01582723     0.03526187    -0.02087946
N      1.54534829     0.02565710    -0.03254610
C      1.50584029     1.53251536    -0.03284112
C      1.49136717     0.79874638    -1.32545057
H     -0.77820059     2.21712993     0.41910209
H     -0.80647507     0.78365880    -2.10614573
H     -0.60480789    -0.73310215     0.42223547
H      2.26894936     2.12995894     0.45136644
H      2.24038819     0.68195530    -2.09943947
      10
Molecule        721 -1060.14210736   C1=CN=NC=C1
C     -0.04755701     1.38070822     0.01056554
C      1.18862569     2.02643482     0.00183284
N      2.35935827     1.38865616    -0.01332435
N      2.37742144     0.05693437    -0.02083063
C      1.22441954    -0.61249225    -0.01303836
C     -0.02882032    -0.00067003     0.00277995
H     -0.97216985     1.94697129     0.02286032
H      1.25801567     3.11047868     0.00711362
H      1.32318592    -1.69424600    -0.01996649
H     -0.93773318    -0.59190433     0.00855176
       9
Molecule        722  -923.50380301   C1=CN=NN=C1
C     -0.05012262     1.40363125     0.01071258
C      1.18343216     2.03097392     0.00199594
N      2.33087569     1.34394014    -0.01315817
N      2.30335017     0.02121614    -0.02020980
N      1.16146818    -0.64692474    -0.01263604
C      0.00262986     0.02072729     0.00252332
H     -0.98444054     1.95244688     0.02299652
H      1.28790468     3.11204107     0.00695277
H     -0.89071827    -0.59696489     0.00792598
       8
Molecule        723  -796.73245756   C1=NN=CN=N1
C      0.02287973     1.29640433     0.00965220
N      1.12979879     2.04373657     0.00277500
N      2.28258198     1.39893499    -0.01215985
C      2.22513068     0.06459011    -0.01887087
N      1.11821652    -0.68273754    -0.01221253
N     -0.03457445    -0.03793240     0.00272239
H     -0.92405197     1.82606893     0.02181726
H      3.17206378    -0.46506656    -0.03126575
       8
Molecule        724  -803.63317919   C1=NN=NC=N1
C     -0.00225667     1.28472584     0.00966427
N      1.11849846     2.01410662     0.00267332
N      2.27418202     1.37281265    -0.01236366
N      2.30778713     0.05148878    -0.02010521
C      1.14257609    -0.60453210    -0.01226045
N     -0.06098808    -0.04240851     0.00281682
H     -0.93576771     1.84114210     0.02205012
H      1.20376611    -1.68961585    -0.01891979
       8
Molecule        725  -784.20423101   C1=NN=NN=C1
C     -0.02075063     1.38543887     0.01046731
N      1.11658543     2.06539680     0.00309037
N      2.25846001     1.37884321    -0.01209625
N      2.27627678     0.06462912    -0.01977159
N      1.15343475    -0.65275529    -0.01273014
C     -0.00191402    -0.00400920     0.00240610
H     -0.93964335     1.96444943     0.02279508
H     -0.90477117    -0.60782031     0.00789786
      12
Molecule        726 -1196.09705390   CC1=CC=NN1
C     -0.02125204     1.50487954     0.06139222
C     -0.00285672     0.01642148    -0.06549089
C     -0.06261083    -0.81785062    -1.16545778
C      0.00010214    -2.12582966    -0.63803400
N      0.09053873    -2.12268545     0.68762016
N      0.08710123    -0.81188940     1.00854095
H      0.89996277     1.88753671     0.51602637
H     -0.11966031     1.96261281    -0.92490147
H     -0.86054393     1.85185847     0.67520162
H     -0.13995501    -0.51615903    -2.19769659
H     -0.01802421    -3.06615563    -1.16957978
H      0.14835356    -0.55077521     1.97830054
      11
Molecule        727 -1114.96258959   CC1=CC=NO1
C      0.02637148     1.49444109     0.02873646
C     -0.08499610     0.01106887     0.04490119
C     -1.09565140    -0.85881388    -0.23081449
C     -0.50821971    -2.13259108    -0.01126168
N      0.74334769    -2.04514547     0.36320419
O      1.01561369    -0.67773108     0.39968869
H      0.80315120     1.82134336    -0.67016537
H     -0.92303850     1.94011788    -0.27342258
H      0.29230769     1.87820589     1.01904120
H     -2.10054550    -0.62713027    -0.54145382
H     -0.95586240    -3.11131792    -0.11356807
      11
Molecule        728 -1068.84629121   CC1=CN=NN1
C     -0.02010594     1.53270343     0.04662660
C     -0.00260736     0.04319619    -0.03940201
C     -0.06666143    -0.83983244    -1.09375058
N     -0.01064963    -2.11658470    -0.61934362
N      0.08545454    -2.08394396     0.67634748
N      0.09107927    -0.78155759     1.03435829
H      0.89772448     1.92380556     0.49941977
H     -0.10810588     1.96154892    -0.95359661
H     -0.86541075     1.89485412     0.64215321
H     -0.14875626    -0.62966661    -2.14807158
H      0.16000408    -0.54292061     2.01092648
      10
Molecule        729  -991.08657283   CC1=CN=NO1
C      0.02401873     1.51179979     0.03188684
C     -0.05542784     0.02792276     0.04488286
C     -1.04551975    -0.86030607    -0.24774580
N     -0.53136120    -2.11907819    -0.05114707
N      0.66296959    -2.05970578     0.32813113
O      1.02354171    -0.66535655     0.40691560
H      0.80526711     1.85209943    -0.65489541
H     -0.92937975     1.93944448    -0.28340883
H      0.26853730     1.89608715     1.02711538
H     -2.05796919    -0.69781579    -0.57484247
      12
Molecule        730 -1194.35634263   CC1=CNN=C1
C     -0.02161561     1.53934282     0.02235450
C      0.00198080     0.04133749    -0.00174005
C     -0.05942974    -0.79169724    -1.10109434
N     -0.00392281    -2.06388161    -0.63298196
N      0.08923272    -2.12895338     0.70719969
C      0.09257239    -0.85576023     1.09101052
H      0.89261914     1.95262314     0.46308353
H     -0.11344829     1.94849871    -0.98766529
H     -0.86322391     1.92200337     0.61050339
H     -0.13619689    -0.57652204    -2.15567340
H     -0.02542102    -2.91822384    -1.16248229
H      0.16050222    -0.61690183     2.14313451
      11
Molecule        731 -1068.86574400   CC1=CNN=N1
C      0.00221309     1.50222126     0.04307642
C      0.05873863     0.01286461    -0.05055457
C     -0.13787337    -0.81446942    -1.13180923
N      0.03779998    -2.06090618    -0.63050753
N      0.32671161    -2.02650569     0.68178247
N      0.33956570    -0.77378870     1.03306942
H      0.95995960     1.91034572     0.38094735
H     -0.23627779     1.94780112    -0.92588024
H     -0.75825151     1.82109518     0.76281007
H     -0.37644659    -0.62899445    -2.16546200
H     -0.02018793    -2.94994344    -1.10037886
      11
Molecule        732 -1111.51128751   CC1=CON=C1
C     -0.02099963     1.52520147     0.02029711
C      0.00119581     0.02930191     0.00052140
C     -0.06258879    -0.81915356    -1.05972280
O     -0.01315804    -2.09961185    -0.65981244
N      0.08799016    -2.13162753     0.72561140
C      0.09568601    -0.87673520     1.09921508
H      0.89042681     1.93425679     0.46940204
H     -0.10291789     1.92945274    -0.99187817
H     -0.86812912     1.90639222     0.60061045
H     -0.14267220    -0.66214472    -2.12455873
H      0.16882114    -0.64646267     2.15359469
      10
Molecule        733  -989.15635370   CC1=CON=N1
C     -0.00179795     1.49885637     0.04389078
C      0.02674794     0.01182797    -0.04867185
C     -0.11845407    -0.83483666    -1.10119505
O     -0.01327266    -2.09279506    -0.67715338
N      0.21197405    -2.01506679     0.73213861
N      0.22816030    -0.80080536     1.05217958
H      0.94395090     1.88582335     0.43565458
H     -0.17298715     1.94395969    -0.93895844
H     -0.79746590     1.83498759     0.71591955
H     -0.29278807    -0.68287465    -2.15382462
      11
Molecule        734 -1086.52888053   CC1=NC=NN1
C     -0.02584933     1.48771257     0.03106717
C     -0.00459219    -0.00180863    -0.04124338
N     -0.08332167    -0.74022811    -1.13629202
C     -0.02009033    -2.01458846    -0.65738969
N      0.09269353    -2.12129124     0.65439561
N      0.10076331    -0.81790782     1.03231373
H      0.89099594     1.88272148     0.48144895
H     -0.11477524     1.88516079    -0.98026465
H     -0.87238217     1.85059104     0.62370742
H     -0.05783923    -2.88554170    -1.29448399
H      0.17883922    -0.58329281     2.00822880
      10
Molecule        735 -1005.97360747   CC1=NC=NO1
C      0.00820084     1.48026892    -0.01892382
C     -0.05814018    -0.00358787     0.00964719
N     -1.01280543    -0.78173368    -0.41101644
C     -0.50829597    -2.02604495    -0.12263314
N      0.66963791    -2.03751099     0.43525242
O      0.98077742    -0.67379654     0.52806786
H      0.87016627     1.81609245    -0.60310260
H     -0.90563722     1.87091683    -0.46572083
H      0.11750479     1.88067213     0.99334416
H     -1.03510090    -2.94496904    -0.33521273
      12
Molecule        736 -1196.35433278   CC1=NNC=C1
C     -0.02169263     1.47889591    -0.03008816
C      0.00191012    -0.01542542     0.04824676
N     -0.07241507    -0.75279755    -1.05911886
N     -0.02439435    -2.02848587    -0.62447414
C      0.07788476    -2.12697793     0.72217103
C      0.09835100    -0.83591080     1.20052025
H      0.89088263     1.91663052     0.38931434
H     -0.10751125     1.79503812    -1.07178620
H     -0.86704066     1.89608513     0.52810644
H     -0.06624269    -2.77385740    -1.29757381
H      0.12669865    -3.08276137     1.21995256
H      0.17199503    -0.52548764     2.23038480
      11
Molecule        737 -1086.40588868   CC1=NNC=N1
C     -0.01726642     1.45995135    -0.00339871
C      0.00328671    -0.03124279     0.01156419
N     -0.09315094    -0.75725271    -1.09386974
N     -0.03098331    -2.02423309    -0.61387895
C      0.09702235    -2.00848503     0.72651261
N      0.12274113    -0.76589851     1.16173866
H      0.90400316     1.86338147     0.42814497
H     -0.11978125     1.82437430    -1.02675325
H     -0.85004530     1.84088890     0.59584363
H     -0.08164104    -2.80451909    -1.24739100
H      0.16587518    -2.90391994     1.32617651
      11
Molecule        738 -1072.68351161   CC1=NNN=C1
C     -0.02557274     1.50175586    -0.01045621
C      0.00156312     0.00832132     0.02685700
N     -0.07765355    -0.72943024    -1.08473505
N     -0.02031603    -1.97681745    -0.63303547
N      0.08946432    -2.13019190     0.67811234
C      0.10547297    -0.87355276     1.12173487
H      0.88801892     1.92843351     0.41663890
H     -0.11628026     1.84680822    -1.04216864
H     -0.86997050     1.90009689     0.56175026
H     -0.05858687    -2.76630496    -1.25665502
H      0.18836925    -0.66065481     2.17591892
      10
Molecule        739  -948.17559281   CC1=NNN=N1
C     -0.02319979     1.47988187     0.01612953
C      0.01033140    -0.00834846    -0.01869894
N     -0.13661213    -0.73307731    -1.12426382
N     -0.03173761    -1.96412337    -0.63925512
N      0.16607159    -2.03082497     0.66778315
N      0.19557903    -0.79135025     1.08001255
H      0.91710467     1.87735051     0.40899228
H     -0.18376730     1.87466361    -0.98796306
H     -0.82637814     1.83195953     0.66992553
H     -0.09699757    -2.78819563    -1.21761216
      11
Molecule        740 -1113.94351422   CC1=NOC=C1
C     -0.02007582     1.50732574     0.00421553
C     -0.00037961     0.01223873     0.03517256
N     -0.08638344    -0.67210544    -1.08227946
O     -0.04024216    -2.01485302    -0.71534509
C      0.07268903    -2.09336841     0.61731508
C      0.10431988    -0.85441653     1.16564143
H      0.89715855     1.91906708     0.43747306
H     -0.10996275     1.85829512    -1.02527293
H     -0.86201880     1.89892587     0.58417326
H      0.11857181    -3.09072958     1.02692667
H      0.18855525    -0.58871724     2.20625202
      10
Molecule        741 -1004.95955217   CC1=NOC=N1
C     -0.01429572     1.48745163     0.02936495
C      0.00045846    -0.00127928    -0.00635179
N     -0.10403957    -0.67882466    -1.12009456
O     -0.04439546    -2.01626814    -0.69954778
C      0.08915838    -1.97782850     0.62493156
N      0.12503318    -0.78629202     1.12695620
H      0.91462207     1.86366917     0.46790494
H     -0.12601104     1.88909868    -0.97849602
H     -0.83951058     1.84171276     0.65399054
H      0.15334087    -2.92460078     1.14136316
      10
Molecule        742  -979.09235683   CC1=NON=C1
C     -0.02321486     1.50953139    -0.01957640
C     -0.00136419     0.01829122     0.03645046
N     -0.08751496    -0.72787006    -1.03373067
O     -0.03452854    -2.02414118    -0.60009272
N      0.08618147    -2.08880916     0.75811716
C      0.10791125    -0.85075344     1.16303798
H      0.89448071     1.92990673     0.40372038
H     -0.11577515     1.84360300    -1.05409743
H     -0.86484270     1.90977042     0.55450483
H      0.19784149    -0.61154866     2.21160363
       9
Molecule        743  -857.09949598   CC1=NON=N1
C     -0.01904718     1.49039800     0.03235354
C     -0.00120479     0.00639668    -0.03323736
N     -0.10801127    -0.70356553    -1.12008967
O     -0.04093853    -1.98956743    -0.70134223
N      0.11178351    -2.00341688     0.68178386
N      0.13450718    -0.81239848     1.07890445
H      0.91291493     1.86315804     0.46684629
H     -0.14038203     1.90727090    -0.96787086
H     -0.84089358     1.83311767     0.66741887
      12
Molecule        744 -1191.36751503   CN1C=CC=N1
C      0.00862243     1.41384354     0.05018744
N     -0.00536888    -0.03114583    -0.01783437
C     -0.09215239    -0.81340620    -1.12222814
C     -0.00560771    -2.12227910    -0.69420159
C      0.13650773    -2.02024311     0.70388430
N      0.13883266    -0.75249714     1.11101648
H      1.02142152     1.78874576     0.22934129
H     -0.36222057     1.81973481    -0.89274401
H     -0.63760188     1.74356492     0.86595256
H     -0.20897516    -0.38456661    -2.10514814
H     -0.04825280    -3.01182906    -1.30107938
H      0.23138276    -2.81373142     1.43074486
      11
Molecule        745 -1064.53843870   CN1C=CN=N1
C     -0.01609356     1.45385150     0.01302710
N      0.00158645     0.00714449    -0.06715057
C      0.08725532    -0.79326520    -1.15560947
C      0.06031067    -2.06696936    -0.64093804
N     -0.03765351    -1.98599724     0.71396196
N     -0.07364781    -0.73128340     1.06055272
H      0.90570910     1.87529553    -0.39731448
H     -0.87278860     1.86079663    -0.53115927
H     -0.09756862     1.71541692     1.06784498
H      0.15646066    -0.40385744    -2.15741718
H      0.10499704    -3.01450503    -1.15272586
      11
Molecule        746 -1080.47341416   CN1C=NC=N1
C     -0.07185574     1.42059511     0.04492238
N     -0.01124711    -0.02367732    -0.01210434
C      0.36510292    -0.82951018    -1.02588862
N      0.27672785    -2.09791221    -0.66928947
C     -0.17233144    -2.00749156     0.61169484
N     -0.36294499    -0.77567526     1.05850653
H      0.25101446     1.82360341    -0.91662113
H     -1.09440619     1.74681503     0.24984304
H      0.58517346     1.79474767     0.83387681
H      0.68846510    -0.45161365    -1.98449726
H     -0.36437622    -2.86990612     1.23246159
      11
Molecule        747 -1072.59252274   CN1C=NN=C1
C     -0.00606802     1.47199039     0.00999487
N     -0.01537966     0.02071137     0.00221068
C      0.00298124    -0.81684431    -1.07710186
N      0.03607651    -2.06916551    -0.69992751
N      0.04441151    -2.07661631     0.68110276
C      0.01595557    -0.82844220     1.07212102
H      1.01548721     1.86478858     0.00247128
H     -0.53554714     1.84588568    -0.86865868
H     -0.51862660     1.83598707     0.90270207
H     -0.01423203    -0.46064957    -2.09586441
H      0.01106323    -0.48322153     2.09478791
      10
Molecule        748  -940.11335115   CN1C=NN=N1
C     -0.01879483     1.46750469     0.01683861
N      0.00180557     0.01840877    -0.05517155
C      0.09192426    -0.81446583    -1.10683905
N      0.07186523    -2.05717877    -0.67718206
N     -0.03364450    -1.97048442     0.67565976
N     -0.07639333    -0.73959868     1.06116290
H      0.90499502     1.88452157    -0.39148840
H     -0.87425425     1.86615017    -0.53385152
H     -0.10572988     1.73720660     1.06886944
H      0.16774047    -0.49138459    -2.13237349
      11
Molecule        749 -1068.95924291   CN1N=CC=N1
C     -0.00756909     1.43569892     0.00981620
N     -0.02891111    -0.01284550     0.00211735
N     -0.00891161    -0.71127518    -1.12699526
C      0.03314499    -1.97872648    -0.70909637
C      0.04124202    -1.98630987     0.69127355
N      0.00411614    -0.72345676     1.12332062
H      1.02167030     1.80766944     0.00159251
H     -0.52831060     1.79198751    -0.87876084
H     -0.51043812     1.78169553     0.91259797
H      0.04680325    -2.79514786    -1.41306370
H      0.06298223    -2.81029690     1.38616092
      10
Molecule        750  -943.76796630   CN1N=CN=N1
C      0.00001520     1.44533739    -0.00002599
N     -0.01417607    -0.00403980    -0.02181585
N      0.21111492    -0.71996598    -1.11617082
C      0.09331491    -1.95516899    -0.64388835
N     -0.19050363    -1.98641945     0.67691995
N     -0.25595271    -0.73497113     1.05987865
H      0.98220925     1.80928466    -0.30801352
H     -0.76075619     1.83201026    -0.68106997
H     -0.21475637     1.75630952     1.02141954
H      0.21220328    -2.83552414    -1.25420013
       9
Molecule        751  -806.69856294   CN1N=NN=N1
C     -0.01146028     1.45828963     0.00489629
N      0.00523361     0.00587441    -0.00058874
N      0.29162705    -0.72974000    -1.06178585
N      0.19642187    -1.95979026    -0.65583337
N     -0.14636632    -1.96656106     0.64621680
N     -0.26654097    -0.74165573     1.05835743
H      0.97299099     1.83486833    -0.27713515
H     -0.75991497     1.81764443    -0.70320940
H     -0.26343287     1.77517314     1.01553276
      11
Molecule        756 -1074.29746596   NC1=CC=NN1
N      0.09450911     1.40132739     0.15339281
C     -0.03886527     0.01431339     0.03914252
C     -1.14325699    -0.81712012    -0.00532699
C     -0.59906407    -2.12144730    -0.03416391
N      0.72654093    -2.12039979    -0.01618272
N      1.04629327    -0.80020754     0.03475850
H      0.72545312     1.80119275    -0.53185601
H     -0.80067175     1.86651732     0.08464097
H     -2.17918774    -0.52020984    -0.02863369
H     -1.13020211    -3.06157463    -0.07794694
H      2.01125957    -0.53071689     0.12017018
      10
Molecule        757  -996.21646273   NC1=CC=NO1
N      0.02501605     1.37730304     0.16797719
C     -0.07882063     0.01270434     0.05352576
C     -1.14063169    -0.85119046     0.02238103
C     -0.50902586    -2.11824722    -0.02600122
N      0.79850146    -2.04964857    -0.02749133
O      1.07572622    -0.66297041     0.02305392
H      0.90672403     1.75329751    -0.15080330
H     -0.76938491     1.89392225    -0.17717700
H     -2.19133836    -0.61886838     0.03916181
H     -0.97361927    -3.09453499    -0.06104697
      10
Molecule        758  -946.59175891   NC1=CN=NN1
N      0.09001340     1.41434043     0.16212762
C     -0.02407627     0.03306290     0.03450482
C     -1.09774103    -0.83096749    -0.02305454
N     -0.62691379    -2.11051904    -0.05667761
N      0.66807017    -2.10221684    -0.03038616
N      1.04772117    -0.79518599     0.03326743
H      0.75099418     1.83289964    -0.48138857
H     -0.80434503     1.87725560     0.07187520
H     -2.15192304    -0.60756171    -0.04369821
H      2.02488744    -0.56346730     0.10804157
       9
Molecule        759  -872.97548555   NC1=CN=NO1
N      0.02282893     1.38603170     0.18274963
C     -0.02868220     0.02933099     0.05724530
C     -1.08896992    -0.85177636     0.01173183
N     -0.54391330    -2.09932815    -0.05112384
N      0.69971089    -2.09347876    -0.05278180
O      1.10525491    -0.63794221     0.01996221
H      0.89146222     1.81922514    -0.09013672
H     -0.80204339     1.89360285    -0.09422541
H     -2.14996780    -0.67638399     0.02505622
      11
Molecule        760 -1071.18250896   NC1=CNN=C1
N     -0.00178732     1.44882887     0.17388150
C     -0.01037011     0.04886007     0.04693347
C     -1.09822175    -0.80428365     0.02465366
N     -0.58581051    -2.06729578    -0.02652536
N      0.75118922    -2.09739754    -0.04197237
C      1.11043673    -0.81500693     0.00454914
H      0.81744004     1.86511710    -0.24979921
H     -0.82626282     1.88323156    -0.22020917
H     -2.15970969    -0.61704441     0.04562291
H     -1.09487148    -2.93322913    -0.05661180
H      2.15719840    -0.54664574     0.00825529
      10
Molecule        761  -948.28477945   NC1=CNN=N1
N     -0.00277809     1.40595346     0.16622580
C     -0.06293886     0.01981840     0.05108895
C     -1.14945429    -0.82976470     0.03938951
N     -0.57800082    -2.06423284    -0.01899081
N      0.75463248    -1.99839750    -0.03452510
N      1.07405813    -0.73050837     0.00264685
H      0.92400563     1.74403230    -0.06010707
H     -0.70009110     1.89380408    -0.37904066
H     -2.21352957    -0.67536153     0.07158049
H     -1.02790341    -2.96483104    -0.04788033
      10
Molecule        762  -988.13665081   NC1=CON=C1
N      0.02054614     1.43024383     0.17514073
C     -0.00391810     0.03767973     0.03964193
C     -1.05607700    -0.82681837    -0.00442122
O     -0.61123540    -2.10280915    -0.04967005
N      0.76766245    -2.10053170    -0.04423574
C      1.12057808    -0.83979566     0.01410564
H      0.78520813     1.86064690    -0.32844153
H     -0.84773738     1.87153412    -0.09730970
H     -2.12633748    -0.69774156    -0.00443789
H      2.17064630    -0.58243388     0.03624089
       9
Molecule        763  -867.38876875   NC1=CON=N1
N      0.00911607     1.40020857     0.17103400
C     -0.06313863     0.02067179     0.04890226
C     -1.11076079    -0.84868101     0.01773644
O     -0.61132057    -2.09591509    -0.04030224
N      0.78141289    -1.97904516    -0.03618714
N      1.07812870    -0.74901658     0.01232355
H      0.92082728     1.75151197    -0.08997880
H     -0.72396014     1.90043624    -0.31129891
H     -2.18148365    -0.74453637     0.02890752
      10
Molecule        764  -967.82605183   NC1=NC=NN1
N      0.01918391     1.36880250     0.15871424
C     -0.02965230    -0.00659352     0.04183543
N     -1.12377425    -0.74689958     0.04104346
C     -0.62224718    -2.01624248    -0.01372926
N      0.68988987    -2.11631510    -0.05511938
N      1.06421837    -0.79864391    -0.01650643
H      0.71871615     1.82395588    -0.41156042
H     -0.89498011     1.77720741     0.01879390
H     -1.25515031    -2.89115183    -0.02988266
H      2.03921708    -0.55541227     0.02241239
       9
Molecule        765  -890.39452090   NC1=NC=NO1
N      0.00623246     1.34197421     0.14080247
C     -0.04508852    -0.00925117     0.04496740
N     -1.10957007    -0.76930775     0.02912502
C     -0.53749699    -2.01292291    -0.01585836
N      0.76485014    -2.05604042    -0.03229382
O      1.11219634    -0.67587477     0.00995029
H      0.85860924     1.79033808    -0.15374974
H     -0.84977072     1.82359853    -0.08160443
H     -1.11655907    -2.92552855    -0.03950846
      11
Molecule        766 -1076.67447183   NC1=NNC=C1
N     -0.02861251     1.37795078     0.16560321
C      0.05080936    -0.01064754     0.04748181
N     -1.05157230    -0.75480778     0.01564537
N     -0.58830941    -2.03036047    -0.01856883
C      0.75997255    -2.10217612    -0.02389732
C      1.22533679    -0.80566150     0.02082434
H      0.66220676     1.86473200    -0.38936485
H     -0.95766040     1.71376462    -0.05484667
H     -1.25017958    -2.78518118    -0.04227924
H      1.27922145    -3.04740145    -0.05348834
H      2.25175308    -0.47808694     0.04487467
      10
Molecule        767  -968.56525798   NC1=NNC=N1
N     -0.01936538     1.34499939     0.15996464
C      0.00290323    -0.03077323     0.05295507
N     -1.09876033    -0.77073221     0.02164298
N     -0.57493547    -2.03203083    -0.01596928
C      0.76555997    -1.98228666    -0.01321849
N      1.17833063    -0.72934459     0.02926099
H      0.80985547     1.78218506    -0.21398686
H     -0.87342631     1.76600067    -0.17512898
H     -1.19028339    -2.82687806    -0.04234437
H      1.39298763    -2.86057819    -0.04225546
      10
Molecule        768  -952.52235090   NC1=NNN=C1
N     -0.03606464     1.38052748     0.16702920
C      0.03562235    -0.00173927     0.04668354
N     -1.05488782    -0.76951708     0.02252991
N     -0.54695622    -2.00597260    -0.02322816
N      0.76823136    -2.10606432    -0.03810373
C      1.17382927    -0.83644112     0.00752487
H      0.68258248     1.87123778    -0.34625213
H     -0.95324451     1.73771938    -0.06517553
H     -1.14205216    -2.81671029    -0.04067800
H      2.22153965    -0.58269996     0.01301341
       9
Molecule        769  -829.91515828   NC1=NNN=N1
N     -0.02501889     1.34579197     0.15764493
C     -0.01447526    -0.02237191     0.04984753
N     -1.10642186    -0.78372930     0.03633584
N     -0.54791078    -1.99721956    -0.01503173
N      0.76745415    -2.00667013    -0.03569383
N      1.13627824    -0.74958558     0.00366232
H      0.81940514     1.78405673    -0.17842433
H     -0.86905950     1.78759985    -0.17370796
H     -1.09356626    -2.84474275    -0.03632620
      10
Molecule        770  -994.85602221   NC1=NOC=C1
N      0.01084975     1.39437038     0.16211563
C      0.03324249     0.01550317     0.04045124
N     -1.08271802    -0.68166774    -0.00146895
O     -0.67938392    -2.02380223    -0.03411248
C      0.65645669    -2.07191193    -0.02674086
C      1.18842860    -0.82717506     0.01977820
H      0.74694077     1.86719757    -0.34210946
H     -0.89679063     1.79053797    -0.04353052
H      1.09231358    -3.05918491    -0.05379509
H      2.22658292    -0.54171528     0.05066971
       9
Molecule        771  -887.68870007   NC1=NOC=N1
N      0.01843961     1.36005890     0.15385231
C     -0.01934597    -0.00286753     0.04302298
N     -1.13238866    -0.70048482    -0.01118210
O     -0.65891176    -2.03277357    -0.04349439
C      0.66526680    -1.95463541    -0.01594620
N      1.14216282    -0.75274824     0.03643914
H      0.87094792     1.78025938    -0.18213553
H     -0.82378202     1.83973869    -0.12474225
H      1.21528049    -2.88444741    -0.03908303
       9
Molecule        772  -859.41814347   NC1=NON=C1
N     -0.00878088     1.38038561     0.16115071
C      0.03772703     0.00807788     0.03625495
N     -1.02934504    -0.75111140     0.00017007
O     -0.55373278    -2.04590912    -0.03935459
N      0.80421008    -2.07630958    -0.04251229
C      1.19200140    -0.83446674     0.00655412
H      0.72815441     1.87589413    -0.31852102
H     -0.92013758     1.77217371    -0.03243743
H      2.23872417    -0.57294267     0.02276680
       8
Molecule        773  -738.74430752   NC1=NON=N1
N      0.00790391     1.36869697     0.15378743
C     -0.04108158     0.01177981     0.04133488
N     -1.12046510    -0.72475442    -0.00021413
O     -0.62562327    -2.00458779    -0.04363675
N      0.74285717    -1.96352480    -0.03453684
N      1.11122420    -0.75908010     0.01687757
H      0.86621005     1.79127634    -0.16402077
H     -0.83082295     1.86198455    -0.10959956
       9
Molecule        774  -911.61814616   O=C1NC=NN1
O      0.01090926    -0.05218240     0.00295103
C     -0.01486091     1.15808960     0.00979726
N     -1.12416801     2.01768312     0.02875598
C     -0.67937206     3.31485465     0.03002943
N      0.61395377     3.38858180     0.01350563
N      1.01857052     2.07376489     0.00089748
H     -2.07333983     1.68827925     0.03968924
H     -1.33326052     4.17244371     0.04317317
H      1.99682023     1.84600813    -0.01278048
       8
Molecule        775  -831.36972523   O=C1NC=NO1
O     -0.01733091    -0.03919728     0.00323941
C     -0.02836192     1.15645104     0.00972338
N     -1.10448171     2.03789986     0.02869089
C     -0.60540454     3.30772706     0.02874149
N      0.68269550     3.33635488     0.01175261
O      1.07412705     1.97407128    -0.00066459
H     -2.06542543     1.74379297     0.03993647
H     -1.21333244     4.19982485     0.04154106
       8
Molecule        776  -771.92073315   O=C1NN=NN1
O      0.00283872    -0.05455162     0.00336355
C     -0.01356308     1.15276131     0.00965367
N     -1.07919687     2.04267984     0.02860893
N     -0.67804677     3.34083783     0.03053446
N      0.59125581     3.35816899     0.01370906
N      1.02750692     2.07144529     0.00071819
H     -2.05842818     1.81322779     0.04143916
H      2.01262696     1.86881936    -0.01299824
       7
Molecule        777  -693.12876169   O=C1NN=NO1
O     -0.02330427    -0.04294930     0.00319661
C     -0.01749369     1.15036587     0.00966301
N     -1.05981774     2.06042239     0.02860190
N     -0.60693424     3.32782433     0.02928561
N      0.64290500     3.31423070     0.01265864
O      1.08516352     1.97271901    -0.00076661
H     -2.04669162     1.86451174     0.04082429
       7
Molecule        778  -760.37518643   O=C1OC=NO1
O     -0.03248179    -0.01293243     0.00349744
C     -0.00707037     1.16961870     0.00920733
O     -1.11582823     2.00895199     0.02841127
C     -0.60905280     3.25626970     0.02842815
N      0.66643965     3.33418895     0.01211969
O      1.08517356     1.97897818    -0.00055203
H     -1.28551626     4.09669812     0.04182546
       6
Molecule        779  -611.68054265   O=C1ON=NO1
O      0.00249579    -0.03481534     0.00288557
C     -0.01351252     1.14600533     0.00937429
O     -1.11621316     1.96453798     0.02795516
N     -0.66084891     3.27642208     0.02922938
N      0.57583301     3.29327324     0.01306476
O      1.06659363     1.99428179    -0.00001839
      10
Molecule        780 -1008.76225955   OC1=CC=NN1
O      0.11720861     1.33251582     0.21369846
C      0.07321188     0.00206518    -0.01584679
C      0.08339862    -0.77889829    -1.15384718
C      0.01342748    -2.09993623    -0.65043827
N     -0.03587105    -2.14264752     0.67375780
N      0.00237805    -0.83463999     1.04196038
H      0.16582263     1.78984227    -0.63127795
H      0.13319069    -0.44793268    -2.17815526
H     -0.00253453    -3.02163594    -1.21416611
H     -0.02260304    -0.58005653     2.01442876
      10
Molecule        781 -1004.87923095   OC1=CNN=C1
O      0.11118223     1.39926775    -0.11092913
C      0.06984954     0.03982115    -0.04558932
C     -0.01028654    -0.80342516    -1.13529318
N     -0.02633437    -2.06245634    -0.61732034
N      0.03705407    -2.09544210     0.71891202
C      0.09642022    -0.81279575     1.08010262
H      0.16452763     1.74833866     0.78348102
H     -0.05483553    -0.60409448    -2.19261668
H     -0.07908521    -2.92916003    -1.12370712
H      0.15563887    -0.54559807     2.12572680
       9
Molecule        782  -883.53960746   OC1=CNN=N1
O      0.10902952     1.35673903    -0.07183325
C      0.06920148     0.01228031    -0.08950265
C     -0.03028330    -0.82002542    -1.18068154
N     -0.02628409    -2.05558757    -0.61057695
N      0.06765338    -1.99955662     0.72023230
N      0.12618140    -0.73073195     1.04176108
H      0.18065189     1.61824413     0.85523501
H     -0.09875081    -0.64925895    -2.23970719
H     -0.08332286    -2.95486140    -1.06103750
       9
Molecule        783  -903.37769181   OC1=NC=NN1
O      0.11924751     1.30951604     0.17005981
C      0.07514608    -0.01633105     0.01263347
N      0.11073822    -0.69229470    -1.11341053
C      0.03458830    -1.98532129    -0.66961456
N     -0.04410290    -2.13979008     0.63609314
N     -0.01650383    -0.84151500     1.07027569
H      0.18347198     1.69282870    -0.71413993
H      0.03806764    -2.83166685    -1.33987513
H     -0.06213904    -0.62070565     2.05031336
      10
Molecule        784 -1012.42314979   OC1=NNC=C1
O      0.11184212     1.32747069     0.08282576
C      0.07152413    -0.02104188     0.07968600
N      0.10765147    -0.71584920    -1.04849865
N      0.04782496    -2.00652306    -0.63166793
C     -0.02333000    -2.12191097     0.71281414
C     -0.01104375    -0.84192585     1.22635370
H      0.16684958     1.60950092    -0.83879166
H      0.05998724    -2.73920380    -1.31833517
H     -0.07651477    -3.08442008     1.19712967
H     -0.05401314    -0.53806578     2.25803355
       9
Molecule        785  -902.53557411   OC1=NNC=N1
O      0.10558200     1.29100773    -0.12914181
C      0.06698751    -0.04478212    -0.05733849
N     -0.03137910    -0.78983607    -1.14379777
N     -0.03497326    -2.04085986    -0.59903203
C      0.05828277    -1.97666532     0.73800415
N      0.12592355    -0.71500648     1.12688934
H      0.17780477     1.61271979     0.77740221
H     -0.10211604    -2.84391493    -1.20122332
H      0.07354978    -2.84621663     1.37748350
       9
Molecule        786  -887.09946868   OC1=NNN=C1
O      0.12032953     1.33100206     0.08873008
C      0.07297872    -0.01194158     0.06805606
N      0.11139243    -0.72743880    -1.05072440
N      0.03979904    -1.98193863    -0.59259519
N     -0.04086700    -2.12846972     0.71712562
C     -0.02192616    -0.87578054     1.17486011
H      0.18390142     1.63636408    -0.82467063
H      0.04723861    -2.77058581    -1.21704411
H     -0.07430014    -0.65088714     2.22658334
       8
Molecule        787  -762.78858785   OC1=NNN=N1
O      0.10525289     1.29475946    -0.13639847
C      0.06702995    -0.03487527    -0.06991041
N     -0.03566825    -0.80187256    -1.14595973
N     -0.03266751    -2.00435516    -0.56721354
N      0.06244874    -1.99905421     0.74630277
N      0.12830167    -0.73391878     1.08956809
H      0.18124879     1.62333203     0.76850249
H     -0.09872946    -2.85986932    -1.09770498
       9
Molecule        788  -929.52914893   OC1=NOC=C1
O      0.11333330     1.34663782     0.13526818
C      0.07303657     0.00778641     0.06992413
N      0.10809197    -0.63408595    -1.07360240
O      0.04724891    -1.98718965    -0.72813471
C     -0.02125961    -2.08883687     0.60607117
C     -0.01021156    -0.86596826     1.19067887
H      0.16851698     1.68276488    -0.76954290
H     -0.07298890    -3.09357010     0.99701832
H     -0.05299572    -0.60980341     2.23484254
       8
Molecule        789  -819.83735620   OC1=NOC=N1
O      0.11517476     1.31352628    -0.09006496
C      0.06584812    -0.01562547    -0.07151597
N     -0.05190114    -0.71682599    -1.17118449
O     -0.06166830    -2.03762478    -0.67626212
C      0.05100675    -1.95056546     0.64307038
N      0.13464585    -0.73950190     1.09708033
H      0.20201017     1.60888359     0.82471302
H      0.06193413    -2.87415854     1.20342265
       7
Molecule        790  -669.49801011   OC1=NON=N1
O      0.11342173     1.31929982    -0.09619967
C      0.06443388    -0.00442685    -0.09030838
N     -0.05867992    -0.73634239    -1.16139672
O     -0.06145470    -2.00761576    -0.66272301
N      0.06169396    -1.96912262     0.70653137
N      0.13907575    -0.76060000     1.06075791
H      0.20636567     1.62189830     0.81632689
      14
Molecule        791 -1354.45095093   CC#CC(C)=NO
C     -0.03562165     1.44400939     0.04404003
C      0.01902428    -0.00851290     0.01918853
C      0.08464160    -1.21312776    -0.00223981
C      0.07847065    -2.63606986    -0.02454303
C     -1.24031791    -3.37110355     0.01260510
N      1.22432815    -3.22384752    -0.07657780
O      1.06868855    -4.61274453    -0.09273317
H      0.97003114     1.87738095     0.02439377
H     -0.58486250     1.83551497    -0.81965314
H     -0.53818994     1.80708775     0.94763197
H     -1.34129375    -4.00746876    -0.87216134
H     -1.27703643    -4.03392557     0.88283753
H     -2.07447396    -2.67115794     0.05375517
H      1.98155523    -4.91738666    -0.13173807
      14
Molecule        792 -1346.51421117   CC(CC#C)=NO
C      0.05329015     1.51760012    -0.02119849
C      0.05583123     0.01768809    -0.08395867
C      0.05412991    -0.77662486     1.21038519
C      1.20754056    -0.49208614     2.06032066
C      2.15870969    -0.24421849     2.75172628
N      0.03208188    -0.69059902    -1.14629145
O     -0.01418016     0.08961903    -2.31052196
H      0.43861778     1.94585990    -0.94642854
H     -0.96901986     1.88974310     0.12192473
H      0.65275552     1.86113857     0.82553408
H     -0.86591644    -0.54930985     1.76838645
H      0.01895810    -1.84055117     0.95646968
H      3.00007909    -0.03717681     3.36547109
H      0.02457460    -0.58006518    -3.00133493
      13
Molecule        793 -1264.16551604   CC(CC#N)=NO
C      0.04173583     1.51968640     0.02572285
C      0.02541849     0.02192054    -0.05421067
C      0.13343416    -0.78420149     1.22788754
C      1.36646455    -0.50662265     1.96787991
N      2.33854061    -0.27129626     2.54629980
N     -0.09701638    -0.68944644    -1.10765995
O     -0.24085952     0.07537372    -2.26565391
H      0.87081027     1.85676567     0.65583788
H      0.13346323     1.96212774    -0.96472006
H     -0.88404506     1.88496257     0.48723740
H     -0.71505420    -0.55728203     1.88702549
H      0.08669926    -1.84815155     0.98103973
H     -0.28237771    -0.59944821    -2.95179203
      14
Molecule        794 -1321.99678870   CC(CC=O)=NO
C     -0.15033843     1.56346714    -0.03544707
C     -0.02691107     0.06495070    -0.03777794
C     -0.04939036    -0.66807573     1.28484665
C      1.26363580    -0.43667554     2.01968419
O      1.38881202     0.26798714     2.98676221
N      0.11622413    -0.66650603    -1.07725951
O      0.13235559     0.09113458    -2.25513776
H      0.44514796     2.00262012    -0.83785152
H     -1.19334594     1.85726980    -0.20498511
H      0.16117782     1.97587486     0.92721481
H     -0.86644474    -0.30465504     1.91561648
H     -0.16582573    -1.73878107     1.09251179
H      2.13465875    -0.95801986     1.56347172
H      0.26249930    -0.58470475    -2.92884483
      16
Molecule        795 -1441.44823620   CC(CCO)=NO
C     -0.13891598     1.51962350    -0.02571141
C     -0.01080290     0.01918479    -0.00145463
C      0.07824007    -0.70810650     1.31347150
C      1.40661862    -0.45362405     2.04754611
O      1.43378284    -1.04684984     3.33350008
N      0.04176355    -0.70712987    -1.05328748
O     -0.02261631     0.07054133    -2.22237794
H      0.76689384     1.97972785    -0.43594371
H     -0.96090060     1.81686114    -0.68344327
H     -0.31319242     1.92186554     0.97424974
H     -0.73941965    -0.39101890     1.97294413
H     -0.03396265    -1.78135455     1.12723748
H      2.24226837    -0.80032001     1.42051912
H      1.55013161     0.61902036     2.21505730
H      1.38401445    -2.00126241     3.21840435
H     -0.00457664    -0.60130561    -2.91179892
      18
Molecule        796 -1630.56139239   CCCC(C)=NO
C     -0.01372224     1.55578783     0.01554799
C      0.02969886     0.02584049    -0.00542416
C      0.74051034    -0.56057049     1.22884924
C      0.76421646    -2.06629580     1.24379806
C     -0.51923782    -2.83872385     1.40142322
N      1.91153794    -2.61585803     1.11231899
O      1.81739016    -4.02047842     1.11780770
H      0.99597369     1.97981211     0.04361843
H     -0.51693768     1.95108268    -0.87220202
H     -0.55131437     1.92505063     0.89609607
H     -0.99227722    -0.36852176    -0.06686764
H      0.54764201    -0.32051338    -0.90786192
H      1.77219865    -0.19809778     1.26812614
H      0.23206487    -0.20267104     2.13573073
H     -0.77350412    -3.36289747     0.47350235
H     -0.40424442    -3.60846147     2.16987403
H     -1.34980860    -2.18190167     1.66808822
H      2.74071026    -4.28214461     1.04217512
      16
Molecule        797 -1435.95376329   COCC(C)=NO
C      0.51778316     0.72874746     0.33273412
O      0.88102624     0.42740238    -0.99937667
C      0.06550623    -0.56689457    -1.59285859
C      0.35003627    -1.95332898    -1.05855217
C      1.75518052    -2.47905272    -1.13312488
N     -0.65756989    -2.58014020    -0.58304487
O     -0.32210421    -3.87260204    -0.15385383
H     -0.51566503     1.10292180     0.39208517
H      0.60374445    -0.14308278     0.99625087
H      1.19925436     1.50884633     0.67996704
H     -1.00301598    -0.34593754    -1.46338537
H      0.30171921    -0.53243825    -2.66353087
H      2.46019711    -1.64665830    -1.17754038
H      1.97909274    -3.11351297    -0.27351300
H      1.88730436    -3.09252847    -2.03277751
H     -1.15932854    -4.19164920     0.19933088
      16
Molecule        798 -1462.21315204   CC(=NO)C(C)=NO
C      0.00032539     1.51794129    -0.00505971
C      0.05315802     0.01466149    -0.00773067
N      0.18971719    -0.68840833     1.06141067
O      0.27986637     0.11579809     2.19634065
C     -0.05116191    -0.75051019    -1.26462943
C      0.00167608    -2.25378523    -1.26733690
N     -0.18774135    -0.04742306    -2.33376052
O     -0.27790591    -0.85163671    -3.46869308
H      0.91493678     1.92058346     0.44120102
H     -0.11859563     1.90421812    -1.01453594
H     -0.82855334     1.85900248     0.62297735
H      0.37652713    -0.53386676     2.90107850
H     -0.91305467    -2.65643132    -1.71336503
H      0.83034751    -2.59479393    -1.89567512
H      0.12089737    -2.64010216    -0.25791582
H     -0.37455230    -0.20197295    -4.17343528
      13
Molecule        799 -1227.63379728   CC(=NO)C(N)=O
C      0.08874405     1.51522900    -0.00557370
C      0.09117833     0.01833344     0.00990763
N      0.12608803    -0.71499533     1.05811925
O      0.16294437     0.03677746     2.22671785
C      0.04923246    -0.71410727    -1.31385846
N      0.05389515    -2.06748237    -1.22712385
O      0.01427822    -0.10094804    -2.36633081
H      0.98313354     1.90108935     0.49403869
H      0.05517026     1.86713788    -1.03558174
H     -0.77274240     1.89883680     0.55042165
H      0.18623131    -0.63820039     2.91456369
H      0.08343945    -2.51756826    -0.32853879
H      0.02687572    -2.60526099    -2.07582805
      18
Molecule        800 -1630.52374182   CC(C)C(C)=NO
C      0.03293207     1.56039929    -0.06513987
C     -0.04478306     0.03331362     0.02352543
C      0.67846591    -0.48348836     1.28481053
C     -1.45986374    -0.50808086    -0.02772723
C     -1.67241298    -1.98967081    -0.20541527
N     -2.41839315     0.32865339     0.08793372
O     -3.67313273    -0.30757301     0.04932808
H      1.07930822     1.88214613    -0.07368622
H     -0.45311505     1.93222620    -0.97042403
H     -0.46449883     2.02831107     0.78862862
H      0.47770186    -0.39132271    -0.84720790
H      0.21087413    -0.07541789     2.18718045
H      0.65323722    -1.57492168     1.35604729
H      1.72798611    -0.17289953     1.27639859
H     -2.08833985    -2.43545645     0.70474447
H     -2.40164762    -2.17087601    -1.00011548
H     -0.73913331    -2.50146628    -0.44878766
H     -4.27708932     0.43913064     0.11637836
      16
Molecule        801 -1443.82022200   CC(O)C(C)=NO
C      0.02055961     1.49930844     0.14775935
C     -0.02532052    -0.01737851    -0.07582737
O      0.71982768    -0.71023976     0.92470328
C     -1.44031787    -0.54867226    -0.01238088
C     -2.16617668    -0.57906426     1.30313136
N     -1.92958480    -0.92760379    -1.12974197
O     -3.26192931    -1.34870406    -0.99881977
H      1.05593672     1.85825995     0.10652050
H     -0.54601449     2.02174686    -0.62860994
H     -0.39298797     1.76425647     1.12546268
H      0.36123300    -0.24563743    -1.07823205
H      1.58777989    -0.29847693     0.98133109
H     -2.92150227     0.21393062     1.34884768
H     -2.69868155    -1.52680626     1.41455882
H     -1.46358207    -0.45595111     2.12756968
H     -3.46988303    -1.63874589    -1.89315673
      16
Molecule        802 -1490.06766986   CC1CC(C1)=NO
C     -0.65106319     1.32375101    -0.17511571
C      0.13514756     0.04362874     0.05994780
C      1.39894628    -0.20284483    -0.83659946
C      2.17143321    -0.48063889     0.43482556
C      1.04195040    -0.02604294     1.33516037
N      3.31336986    -1.00226125     0.59683564
O      3.61937928    -1.12207001     1.96834907
H      0.00632699     2.20031863    -0.13941478
H     -1.14186904     1.31504102    -1.15453521
H     -1.42718320     1.45822763     0.58623822
H     -0.53330191    -0.82140448     0.02074201
H      1.34789324    -1.01475933    -1.56641885
H      1.73522860     0.70443450    -1.35190451
H      1.22809114     0.95310046     1.79157838
H      0.75372499    -0.72151049     2.12755062
H      4.48611729    -1.54108298     1.94425886
      15
Molecule        803 -1358.56176546   CN1CC(C1)=NO
C     -0.05137567     1.49750152     0.16815867
N     -0.01583644     0.05483288     0.07655880
C     -1.24537839    -0.69040836     0.45774590
C     -0.36171759    -1.62191342     1.25398667
C      0.80748698    -0.68026124     1.07165371
N     -0.58589952    -2.74421033     1.78694108
O      0.57130059    -3.23997151     2.41630211
H      0.93815789     1.90680727    -0.05991509
H     -0.75595670     1.89823196    -0.56794106
H     -0.35305831     1.86658908     1.16773912
H     -1.93661986    -0.11419016     1.09518969
H     -1.80727078    -1.11222319    -0.38228802
H      1.73911289    -1.10435393     0.68276609
H      1.03364313    -0.10838025     1.98704126
H      0.26975215    -4.08964357     2.75517378
      14
Molecule        804 -1302.86904507   ON=C1CC(O)C1
O     -0.19474127     1.35910265     0.55874330
N      0.01729763    -0.02726561     0.41935991
C     -0.98011012    -0.58252729    -0.12727276
C     -2.36023053    -0.15063868    -0.57742724
C     -2.75690411    -1.65115648    -0.56634153
O     -3.42489120    -2.04552047    -1.73835599
C     -1.24440740    -2.04398053    -0.41446898
H      0.61510676     1.64344489     0.99559814
H     -2.90482134     0.53564437     0.07371925
H     -2.36494286     0.24479120    -1.59878536
H     -3.32838905    -1.91198374     0.33415153
H     -3.63008894    -2.98360338    -1.67177920
H     -0.83304321    -2.36199308    -1.37895282
H     -0.96936785    -2.76858176     0.35559182
      10
Molecule        805 -1060.56253871   ON=C(C#C)C#C
O     -0.06737740     1.35299308     0.01002596
N      0.07125532    -0.01687391     0.00137034
C     -1.07615977    -0.62027849     0.00908352
C     -1.06218172    -2.04672650     0.00131639
C     -1.09961973    -3.24874135    -0.00476312
C     -2.33988374     0.04231785     0.02468413
C     -3.41595750     0.57956797     0.03782319
H      0.84825475     1.65610469     0.00291713
H     -1.12166379    -4.31062946    -0.01024929
H     -4.36480748     1.05727486     0.04942857
      14
Molecule        806 -1346.20986907   CCC(=NO)C#C
C     -0.01500326     1.54404387     0.04042297
C     -0.01416623     0.00674466    -0.02721880
C      0.74594170    -0.50645665    -1.23158661
N      2.01919581    -0.69741768    -1.28088757
O      2.63105721    -0.37574250    -0.06923946
C      0.02105871    -0.78149767    -2.42779357
C     -0.66060315    -0.98898469    -3.39832570
H      1.00573418     1.92540994     0.12258020
H     -0.47306652     1.97689231    -0.85400313
H     -0.58140893     1.88646311     0.91146829
H      0.44978773    -0.40200281     0.87416551
H     -1.04065058    -0.36589520    -0.08009443
H      3.55370647    -0.58964317    -0.24536656
H     -1.24052398    -1.17897100    -4.26752151
      12
Molecule        807 -1154.48878354   OCC(=NO)C#C
O      0.80766685    -0.42259599    -0.52364343
C     -0.18715569     0.39500511     0.05006317
C     -1.49987189    -0.36040060     0.09146851
N     -2.58042419     0.15198313     0.56890622
O     -2.34819556     1.45414576     1.01837305
C     -1.57909749    -1.68927882    -0.40788000
C     -1.63200749    -2.81316406    -0.83358457
H      1.62838826     0.07770208    -0.53764739
H      0.05873106     0.70009629     1.07918263
H     -0.35019553     1.32376009    -0.51861586
H     -3.21568810     1.71679694     1.34416586
H     -1.67859751    -3.80529227    -1.20935391
      18
Molecule        808 -1629.63832596   CCC(CC)=NO
C      1.08751958     0.51495212    -1.06555158
C      0.03880231     0.00705263    -0.05767786
C      0.68201730    -0.60043603     1.16601244
C      0.81666248    -2.09913119     1.27323243
C     -0.52406545    -2.81106173     1.52104412
N      1.15558463     0.07408032     2.14423580
O      0.98579877     1.46163169     1.96078851
H      1.74403046    -0.29514798    -1.39939459
H      0.59877513     0.93630208    -1.94925321
H      1.70645132     1.29088426    -0.60978003
H     -0.59606928     0.84246576     0.25090824
H     -0.60252031    -0.73847147    -0.53837936
H      1.26363712    -2.48166065     0.34541646
H      1.51117898    -2.32446858     2.08703242
H     -0.96537376    -2.48446669     2.46747514
H     -1.24751388    -2.60722893     0.72521106
H     -0.38028942    -3.89472702     1.56816897
H      1.36858185     1.81643618     2.76952123
      16
Molecule        809 -1442.32486693   CCC(CO)=NO
C      0.53200253     0.13719332    -1.44790367
C     -0.00758766    -0.08213272    -0.02166099
C     -1.46480938    -0.45751067    -0.01440706
C     -1.84891858    -1.90640087     0.17241557
O     -3.22652741    -2.15046951     0.08696286
N     -2.44259030     0.34723253    -0.16542135
O     -2.03979834     1.67878933    -0.33286007
H      1.59383823     0.39806493    -1.41750583
H      0.42399455    -0.76605053    -2.05643753
H     -0.00971596     0.94847522    -1.93885304
H      0.56612542    -0.87167121     0.47616210
H      0.11984439     0.83640970     0.55922550
H     -1.31033289    -2.50511551    -0.58174063
H     -1.45747609    -2.23418298     1.15156638
H     -3.64262517    -1.28364615    -0.02150302
H     -2.88075821     2.14158626    -0.41042560
      16
Molecule        810 -1489.99425126   CC1CCC1=NO
C      0.03398177     1.59455074    -0.00516182
C      0.04779103     0.07207062     0.03614183
C      0.64400553    -0.72045700    -1.17895537
C      1.49780062    -1.58480486    -0.19807589
C      1.09048397    -0.62107091     0.89736408
N      1.49560968    -0.33258851     2.06116313
O      2.53994838    -1.19145096     2.46162572
H      1.02551790     1.98746932    -0.25248160
H     -0.67496843     1.95791673    -0.75670424
H     -0.25546141     2.00791151     0.96547187
H     -0.95445745    -0.30303551     0.28015944
H     -0.07150587    -1.25613304    -1.80507542
H      1.26282472    -0.08378953    -1.81640019
H      1.10932588    -2.59652252    -0.04285046
H      2.57096233    -1.65872036    -0.38999980
H      2.75586542    -0.85070550     3.33609981
      15
Molecule        811 -1363.67408511   CC1NCC1=NO
C      0.06030561     1.57486248    -0.02193547
C      0.01594247     0.05805191     0.07972322
N      0.94075557    -0.67208751    -0.84920004
C      1.48060002    -1.51357060     0.25908236
C      0.74256388    -0.61763030     1.22722243
N      0.71829569    -0.39871595     2.47073585
O      1.59571723    -1.26287174     3.15287926
H      1.09190918     1.93023940     0.04163731
H     -0.36105033     1.90705993    -0.97620224
H     -0.51919609     2.02767669     0.78861480
H     -1.02570185    -0.29216717     0.01265892
H      0.46119945    -1.20287661    -1.56734861
H      1.12826362    -2.55413495     0.28390945
H      2.57338215    -1.51749546     0.33344492
H      1.48910499    -0.97992922     4.06736615
      14
Molecule        812 -1299.67941444   CC1OCC1=NO
C      0.10859972     1.53881368    -0.06688386
C     -0.03308483     0.03944802     0.11701866
O      0.77106968    -0.73349387    -0.82253261
C      1.48574191    -1.41723922     0.23369794
C      0.71589318    -0.61936179     1.25412508
N      0.66430448    -0.46997311     2.50586022
O      1.59088227    -1.30788429     3.15086060
H      1.15607600     1.84250606     0.00870286
H     -0.27165603     1.83239099    -1.04991454
H     -0.46653844     2.06583941     0.70077173
H     -1.08875279    -0.26055247     0.05482492
H      1.29886374    -2.49885699     0.24344254
H      2.56812606    -1.24101921     0.20100802
H      1.44796731    -1.09535683     4.07958165
      14
Molecule        813 -1302.02818238   ON=C1CCC1O
O     -0.08245383     1.31130240    -0.02477012
N      0.02681324    -0.08703771     0.06006306
C     -1.10708322    -0.64639817     0.04394757
C     -2.55509501    -0.24713914    -0.14703144
C     -2.84401563    -1.74408821    -0.49541196
C     -1.42235419    -2.13355797     0.00672946
O     -0.68811537    -2.94898261    -0.87207555
H      0.83990622     1.58940070    -0.02554935
H     -3.03172453     0.09654323     0.77622233
H     -2.74105876     0.49633271    -0.92534593
H     -3.68677733    -2.21819444     0.00866776
H     -2.91696712    -1.91207077    -1.57130397
H     -1.45251370    -2.56224986     1.02157772
H      0.24596134    -2.76641934    -0.72258758
      14
Molecule        814 -1375.26857757   ON=C1CC=CC1
O     -0.16355095     1.33089960     0.00787136
N      0.00415643    -0.06745933     0.00253165
C     -1.11980717    -0.66016401     0.00853308
C     -2.50274083    -0.03571304     0.02011054
C     -3.40355882    -1.24616558     0.02329410
C     -2.72135224    -2.39092506     0.01510648
C     -1.22646726    -2.17655760     0.00477365
H      0.74719811     1.64386816     0.00257873
H     -2.63660977     0.61256773     0.89651080
H     -2.64915190     0.61719214    -0.85084670
H     -4.48433914    -1.16344258     0.03139699
H     -3.16074589    -3.38166874     0.01550849
H     -0.74325800    -2.61617556    -0.87741227
H     -0.73026032    -2.62147399     0.87701948
      14
Molecule        815 -1378.28752562   ON=C1CCC=C1
O     -0.10078225     1.35469949     0.00875532
N      0.03322320    -0.04820310     0.00392230
C     -1.10716745    -0.62582039     0.01118863
C     -1.23298055    -2.14255242     0.00808224
C     -2.76366564    -2.40468117     0.01884354
C     -3.37188051    -1.02455619     0.02743178
C     -2.45175450    -0.05113051     0.02312208
H      0.81763420     1.64268480     0.00242595
H     -0.75014387    -2.57049331    -0.87455411
H     -0.73708497    -2.57510859     0.88118310
H     -3.09315804    -2.97875288    -0.85586552
H     -3.07998782    -2.98389777     0.89501662
H     -4.44479196    -0.86546614     0.03609305
H     -2.63496731     1.01346812     0.02750636
      13
Molecule        816 -1257.63690752   ON=C1CNC=C1
O     -0.10108146     1.33877194    -0.01366736
N      0.02666095    -0.06874856    -0.04245112
C     -1.12506886    -0.62543443     0.01994253
C     -1.26372413    -2.14350430    -0.00122621
N     -2.71502001    -2.34067470    -0.16386805
C     -3.33263673    -1.11639070     0.02619875
C     -2.46857068    -0.07941047     0.09454791
H      0.81651253     1.62153786    -0.07686664
H     -0.70356885    -2.60282106    -0.82032890
H     -0.91052714    -2.58271175     0.94068336
H     -3.12548780    -3.14910723     0.27906951
H     -4.41471132    -1.07943866     0.05808218
H     -2.71167252     0.96841877     0.13677807
      16
Molecule        817 -1508.36208092   ON=C1CCCC1
O     -0.15287771     1.32692846     0.20668000
N      0.01045237    -0.07326777     0.15182191
C     -1.10162548    -0.65278127    -0.05984592
C     -2.47020378    -0.01845108    -0.20415465
C     -3.40694546    -1.20460653    -0.51582226
C     -2.70386521    -2.42083220     0.12053484
C     -1.20982802    -2.16018048    -0.15508723
H      0.74606844     1.62691812     0.37658347
H     -2.73422656     0.47304320     0.74074793
H     -2.47262147     0.76709492    -0.96495898
H     -4.42312065    -1.05419631    -0.14266458
H     -3.47808206    -1.34739211    -1.60057148
H     -2.88459635    -2.43151921     1.20206738
H     -3.05152245    -3.37652670    -0.27992714
H     -0.95685436    -2.48204290    -1.17458114
H     -0.52553776    -2.67208660     0.52465185
      14
Molecule        818 -1315.81895798   ON=C1CCOC1
O     -0.17909466     1.33583425     0.03467871
N      0.02388770    -0.05890407     0.05739421
C     -1.08858120    -0.66948279     0.01991641
C     -1.22539659    -2.17200897     0.04239548
C     -2.69395306    -2.31636920     0.47555235
O     -3.36104081    -1.19205557    -0.09029855
C     -2.48229302    -0.07968719    -0.00426238
H      0.72127699     1.67467610     0.07553109
H     -1.08451279    -2.58005131    -0.96528757
H     -0.51005168    -2.65404867     0.71104600
H     -3.18164578    -3.21824360     0.09935572
H     -2.77551198    -2.30621904     1.57448058
H     -2.65489099     0.51283056     0.90884076
H     -2.64831380     0.57840277    -0.86274450
      16
Molecule        819 -1488.60180774   CC(=NO)C1CC1
C      0.04287784     1.47026508    -0.00139906
C     -0.00239580    -0.03536099     0.04243770
N      0.02553165    -0.70890024     1.13000024
O      0.12915744     0.13034084     2.25428820
C     -0.04258290    -0.78970409    -1.23858754
C      1.19293627    -1.55526791    -1.69728026
C     -0.04316900    -2.29491345    -1.27180689
H      0.95585522     1.83782847     0.47812014
H      0.00759121     1.83993291    -1.02767952
H     -0.79393317     1.89344587     0.56339133
H      0.11881225    -0.50374415     2.97852477
H     -0.59202258    -0.28130383    -2.02552260
H      1.45005461    -1.52248442    -2.75041308
H      2.03946221    -1.56061368    -1.01995615
H     -0.02606550    -2.80107103    -0.31500004
H     -0.64346226    -2.77563689    -2.03606783
      15
Molecule        820 -1364.81113226   CC(=NO)C1CN1
C      0.38827323     1.36243471    -0.01679178
C     -0.27190865     0.01232972     0.03695368
N     -0.61508902    -0.57611411     1.11928379
O     -0.27239061     0.17247649     2.25421145
C     -0.54065608    -0.71972725    -1.23184182
C      0.19437306    -1.99352508    -1.50932840
N     -1.24020570    -2.00498899    -1.21386908
H      1.34004690     1.34108550     0.52370142
H      0.57221310     1.67430899    -1.04660347
H     -0.23513577     2.11214762     0.48068564
H     -0.61572700    -0.37224664     2.97028165
H     -0.78955864    -0.07818030    -2.07472444
H      0.46117537    -2.25070198    -2.53098352
H      0.88787703    -2.33556674    -0.74582039
H     -1.38432236    -2.26123540    -0.23846601
      14
Molecule        821 -1300.69535227   CC(=NO)C1CO1
C     -0.89626593     0.83112162     0.02948814
C      0.12653100    -0.24604334     0.24856622
N      0.87290060    -0.36273974     1.28237614
O      0.59720500     0.61842017     2.23985124
C      0.35010090    -1.29163783    -0.78432678
C     -0.74014329    -1.81704939    -1.62540907
O      0.20686818    -0.89437083    -2.15542792
H     -0.51992859     1.78447588     0.40614027
H     -1.12549291     0.92243135    -1.03350170
H     -1.81923115     0.61176070     0.57847515
H      1.25216536     0.42869774     2.92014963
H      1.19958121    -1.93919555    -0.57800088
H     -0.67098429    -2.83531798    -2.00526025
H     -1.75164278    -1.43273128    -1.50402022
      14
Molecule        822 -1345.41544209   ON=C1CC2CC12
O     -0.15827314     1.31531333    -0.02755461
N      0.02223127    -0.08333208     0.04218866
C     -1.09017787    -0.68233976    -0.05076942
C     -2.55886236    -0.26221677    -0.07075720
C     -2.91005087    -1.75683394     0.07218062
C     -2.34282396    -2.52614775    -1.07462480
C     -1.40773065    -2.13034374     0.05490614
H      0.74336323     1.63762539     0.07350386
H     -2.80065261     0.34246333     0.80784874
H     -2.93036575     0.24860916    -0.96418623
H     -3.67923958    -2.15525029     0.72022118
H     -2.58260084    -3.58447676    -1.10009962
H     -2.24259291    -2.06667673    -2.05451908
H     -0.86032396    -2.86663445     0.62854640
      13
Molecule        823 -1216.71011245   ON=C1CC2NC12
O     -0.14084694     1.31585633    -0.04186243
N      0.02230739    -0.08014041     0.03900357
C     -1.09353738    -0.67058015    -0.04162576
C     -2.57045245    -0.26180899    -0.06278141
C     -2.88710860    -1.76104354     0.11215024
N     -2.32557620    -2.43686331    -1.07035703
C     -1.42910085    -2.11737608     0.09193630
H      0.76615747     1.62948852     0.03998567
H     -2.82259343     0.35647106     0.80313403
H     -2.94832288     0.20191464    -0.97628943
H     -3.68619201    -2.20050447     0.69422955
H     -2.54650094    -3.43009813    -0.98473272
H     -0.87496559    -2.89599295     0.59831550
      12
Molecule        824 -1153.64227326   ON=C1CC2OC12
O     -0.12414080     1.31781357    -0.04657107
N      0.02185273    -0.07598524     0.03872073
C     -1.09868141    -0.65838195    -0.02690225
C     -2.57835429    -0.25156116    -0.04085189
C     -2.88160385    -1.76005432     0.10309732
O     -2.30870428    -2.40962937    -1.02703185
C     -1.44174283    -2.11211311     0.08980798
H      0.78739882     1.62363148     0.02150946
H     -2.83683396     0.35214608     0.83407921
H     -2.96262080     0.22181024    -0.94641977
H     -3.70805613    -2.24583402     0.60656331
H     -0.88791221    -2.93008791     0.53103663
      13
Molecule        825 -1217.43363086   ON=C1CN2CC12
O     -0.14140230     1.31756411    -0.02893522
N      0.03445652    -0.07921654     0.00220536
C     -1.08262204    -0.66881838    -0.08410397
C     -2.54944147    -0.29022023    -0.00582314
N     -2.90904266    -1.74395570     0.21940590
C     -2.47470789    -2.43928210    -0.99341160
C     -1.42969591    -2.10526828     0.01241099
H      0.76141570     1.63758558     0.07243671
H     -2.77843714     0.31279258     0.87626122
H     -3.02125288     0.15627309    -0.88622367
H     -2.79675900    -3.47563113    -1.03260153
H     -2.49544529    -1.91558948    -1.94699133
H     -0.91787978    -2.85733339     0.60127289
       7
Molecule        826  -731.09245706   FC(F)(F)C#C
F      0.01586558     0.06081185    -0.02369201
C     -0.02120677     1.39789043     0.01726378
F      1.24027008     1.84250543    -0.02612858
F     -0.64216109     1.82286193    -1.08941299
C     -0.70601037     1.86985018     1.22099220
C     -1.26676330     2.25568010     2.20657500
H     -1.76446246     2.59833199     3.08144842
       6
Molecule        827  -641.69432056   FC(F)(F)C#N
F      0.01220938     0.06262476    -0.01750992
C     -0.01273969     1.39185808     0.00234198
F      1.23688703     1.84542190    -0.01969569
F     -0.64623531     1.82576021    -1.08311629
C     -0.70756081     1.87075680     1.22403355
N     -1.24678169     2.24244353     2.17217734
       7
Molecule        828  -705.62059269   FC(F)(F)C=O
F      0.03690440     0.05483546    -0.06120866
C     -0.01732881     1.37448828     0.01079782
F      1.22781667     1.86804158     0.00040570
F     -0.65905616     1.84863807    -1.06505212
C     -0.74153173     1.85730151     1.28452738
O     -1.19235110     1.10581027     2.09690090
H     -0.79434405     2.96213619     1.35806322
      10
Molecule        829  -900.35058613   NCC(F)(F)F
N     -0.04179694     1.48952720     0.02471493
C     -0.02394767     0.03504217     0.00337530
C      0.82220514    -0.48861748     1.15207576
F      0.32406429    -0.16721378     2.34781889
F      0.91336415    -1.82731865     1.09240000
F      2.07286991     0.00517144     1.08710443
H      0.87143362     1.85164564    -0.22870720
H     -0.70379425     1.84016219    -0.65766104
H     -1.03890813    -0.34450665     0.15262201
H      0.37443272    -0.42839236    -0.91342253
       9
Molecule        830  -832.77534644   OCC(F)(F)F
O     -0.05239589     1.43596075     0.00989973
C      0.02467740     0.03169066     0.00171216
C     -1.39660946    -0.50763514     0.01262650
F     -2.08795665    -0.10771683    -1.05857526
F     -1.36165612    -1.85066583     0.00477577
F     -2.06679401    -0.11981754     1.10158051
H      0.84160285     1.78918263     0.00548947
H      0.51561734    -0.36726059    -0.89726006
H      0.53284053    -0.37674394     0.88672814
      11
Molecule        831 -1026.52517009   CCC(F)(F)F
C      0.02647682     1.55965826     0.01006300
C      0.00181460     0.03059723     0.00221531
C     -1.40501635    -0.52784567     0.01267651
F     -2.10879755    -0.12631318    -1.05976297
F     -1.39817236    -1.87109517     0.00550147
F     -2.08818541    -0.13775760     1.10251790
H      1.05695669     1.92296349     0.00219359
H     -0.48482215     1.96250855    -0.86815395
H     -0.46799908     1.95314631     0.90205064
H      0.49890682    -0.37003125    -0.88647400
H      0.51572422    -0.37934942     0.87698035
      16
Molecule        832 -1602.31154360   CC1=CC(C)=CN1
C      0.00393383     1.51665450     0.07072403
C      0.01128841     0.02739737    -0.03829681
C      0.00912912    -0.80038520    -1.13856278
C      0.01913630    -2.15605475    -0.68650200
C      0.02076228    -3.39109286    -1.53624550
C      0.02714512    -2.10712708     0.68771207
N      0.02263122    -0.78504267     1.07064136
H      0.88873979     1.90027436     0.59481965
H     -0.00477886     1.96091439    -0.92719262
H     -0.87828035     1.89076220     0.60596360
H      0.00134090    -0.46851664    -2.16699124
H      0.89725005    -3.43275680    -2.19410773
H      0.03013110    -4.29488810    -0.91942492
H     -0.86378914    -3.44308691    -2.18248570
H      0.03602238    -2.90002549     1.41921017
H      0.02506645    -0.45938769     2.02123990
      15
Molecule        833 -1532.39945864   CC1=CC(C)=CO1
C      0.07707095     1.49469315    -0.02588756
C     -0.07416143     0.01624676     0.01160220
C     -1.13050823    -0.82282099    -0.16020171
C     -0.63617591    -2.16587473    -0.00031714
C     -1.41518905    -3.44050352    -0.09666747
C      0.69014433    -2.02561789     0.25722853
O      1.05095653    -0.71013767     0.26875654
H      0.78758400     1.80740659    -0.79968472
H     -0.88734781     1.96084806    -0.23923184
H      0.44322702     1.88649595     0.93003491
H     -2.14671314    -0.52832637    -0.37610922
H     -1.87939750    -3.55508039    -1.08301761
H     -0.77323387    -4.30985349     0.07133728
H     -2.22318449    -3.47530246     0.64321784
H      1.48282272    -2.73103862     0.44724505
      15
Molecule        834 -1479.40063640   CC1=CC(N)=CN1
C     -0.01609639     1.50286461     0.06238685
C     -0.00613860     0.01307678    -0.04049379
C     -0.08248069    -0.81231249    -1.14320551
C     -0.02648304    -2.16371274    -0.68904008
N     -0.15226959    -3.30656468    -1.50737981
C      0.08390987    -2.12541938     0.68307731
N      0.08856097    -0.79329794     1.06108923
H      0.90470014     1.89574526     0.51254037
H     -0.10863526     1.94314704    -0.93302883
H     -0.85567407     1.87177128     0.66528126
H     -0.17857642    -0.48458935    -2.16804208
H      0.32437127    -3.18810854    -2.39310814
H      0.21388089    -4.13770113    -1.05971354
H      0.14852710    -2.91667053     1.41210840
H      0.16457719    -0.46689935     2.00770064
      14
Molecule        835 -1409.78850096   CC1=CC(N)=CO1
C      0.06418395     1.48145430    -0.00251630
C     -0.07114481     0.00080928    -0.01424702
C     -1.12459633    -0.83697876     0.18935863
C     -0.62294089    -2.17658172     0.04260090
N     -1.36441071    -3.35014314     0.24887967
C      0.70284539    -2.04500611    -0.24170176
O      1.05059823    -0.71673084    -0.27256923
H      0.78541687     1.81214824     0.75356856
H      0.40980860     1.86173816    -0.97070326
H     -0.90056969     1.94210636     0.22106738
H     -2.13750688    -0.54750431     0.42515364
H     -2.30709084    -3.27956499    -0.11278228
H     -0.92069125    -4.16849965    -0.14787003
H      1.49762108    -2.74730599    -0.42700865
      14
Molecule        836 -1413.73553552   CC1=CC(O)=CN1
C     -0.03438868     1.49289816     0.03857919
C      0.01196108     0.00228261    -0.03860176
C      0.04201031    -0.84124806    -1.13222334
C      0.08290771    -2.17674276    -0.64033969
O      0.12111498    -3.33635994    -1.36335137
C      0.07770265    -2.12470834     0.73257989
N      0.03451748    -0.78621305     1.07916778
H      0.84114911     1.90992551     0.55235990
H     -0.05683935     1.91665450    -0.96794956
H     -0.92528617     1.85372948     0.56813529
H      0.03492188    -0.53137969    -2.16739554
H      0.11756619    -3.10787486    -2.29680084
H      0.10012254    -2.90857706     1.46969729
H      0.02147413    -0.44249101     2.02281222
      13
Molecule        837 -1343.12879758   CC1=CC(O)=CO1
C      0.04021728     1.47357763     0.02249982
C     -0.07321330    -0.00871452     0.01066295
C     -1.11192840    -0.86003137    -0.22094144
C     -0.57970079    -2.18581134    -0.08525026
O     -1.23269695    -3.37151442    -0.22533625
C      0.73851183    -2.04734123     0.21790588
O      1.05380655    -0.71407438     0.27756823
H      0.76620486     1.82611406    -0.71893749
H     -0.92823476     1.92366634    -0.20638219
H      0.36759422     1.84302567     1.00097009
H     -2.12842027    -0.58321718    -0.45833776
H     -2.15366676    -3.19204098    -0.43349855
H      1.53471645    -2.74440611     0.40844012
      15
Molecule        838 -1480.16368791   CC1=CNC(N)=C1
C      0.02245941     1.52246546     0.00683671
C     -0.00485029     0.02384696     0.01423833
C     -0.05968242    -0.79743950    -1.08621288
N     -0.05548479    -2.10505194    -0.64709967
C      0.00355051    -2.13222047     0.72252249
N     -0.03909607    -3.37629276     1.38927021
C      0.04081634    -0.82837539     1.16352773
H      0.93674329     1.91821561     0.46572342
H     -0.02731592     1.91221937    -1.01445923
H     -0.82153954     1.94762796     0.56338171
H     -0.09336672    -0.56224977    -2.13809858
H     -0.19420039    -2.92268551    -1.21460203
H      0.86457471    -3.84201194     1.39068015
H     -0.31390530    -3.24810805     2.35555923
H      0.11337108    -0.51468960     2.19481253
      14
Molecule        839 -1415.05267790   CC1=CNC(O)=C1
C     -0.01932932     1.51502156     0.02192473
C      0.00692478     0.01693468     0.01148950
C     -0.09566005    -0.79252912    -1.09043118
N     -0.02744637    -2.11040885    -0.66391127
C      0.11726945    -2.13127905     0.69036204
O      0.20312264    -3.34561306     1.29407164
C      0.14419809    -0.83976599     1.15634794
H      0.90071449     1.93585986     0.44535547
H     -0.12785707     1.91288348    -0.99148684
H     -0.85188959     1.90423600     0.62053996
H     -0.21081554    -0.55376688    -2.13501999
H     -0.07392312    -2.93208786    -1.23974049
H      0.30115269    -3.20248551     2.23992705
H      0.24856428    -0.53410597     2.18663299
      13
Molecule        840 -1310.45563455   CC1=CNC(O)=N1
C      0.00817982     1.47557678     0.07066392
C      0.01299681    -0.01383959    -0.02505161
C     -0.13954795    -0.79816426    -1.13178354
N     -0.05584627    -2.11337979    -0.67490653
C      0.13941864    -2.03488228     0.66260169
O      0.26003013    -3.16080394     1.38795122
N      0.18883422    -0.80858508     1.10488655
H      0.95369925     1.84884374     0.47964722
H     -0.14198791     1.93064599    -0.91218073
H     -0.78874012     1.82671834     0.73565435
H     -0.29475775    -0.56859617    -2.17230794
H     -0.12459140    -2.95797535    -1.21530942
H      0.39021498    -2.87609472     2.30118292
      14
Molecule        841 -1411.49720925   CC1=COC(N)=C1
C     -0.02865290     1.51946256    -0.01460791
C      0.00905085     0.02376154     0.01563075
C     -0.03529854    -0.81872334    -1.04463452
O      0.02191255    -2.13020072    -0.62160456
C      0.10001937    -2.09979479     0.72786028
N      0.24249316    -3.33811946     1.34024915
C      0.09545124    -0.81664493     1.18610324
H      0.87101235     1.95254250     0.43785072
H     -0.09903081     1.89297764    -1.04002089
H     -0.88717033     1.91106390     0.54348008
H     -0.10569383    -0.67784364    -2.10969390
H     -0.23538908    -4.07483648     0.83649365
H     -0.04226581    -3.32741652     2.30978973
H      0.14642701    -0.49840454     2.21559432
      13
Molecule        842 -1305.94697901   CC1=COC(N)=N1
C     -0.01344403     1.48542938     0.03808377
C      0.00907347    -0.00348282    -0.02072082
C     -0.05287117    -0.82273827    -1.09212206
O      0.00474609    -2.13207868    -0.63569695
C      0.09695292    -1.99937341     0.70344808
N      0.23901131    -3.15677033     1.42784059
N      0.10108437    -0.77899330     1.14190729
H      0.89997260     1.87081432     0.50386583
H     -0.09973603     1.91824522    -0.96189527
H     -0.85597237     1.83908593     0.64211514
H     -0.13592358    -0.69336956    -2.15641639
H     -0.20637570    -3.96640229     1.02146646
H      0.03249271    -3.03218327     2.40770812
      12
Molecule        843 -1238.06551469   CC1=COC(O)=N1
C     -0.00321576     1.48484116     0.03981670
C     -0.00068953    -0.00365212    -0.02042831
C     -0.06877596    -0.82270623    -1.09259847
O     -0.03201045    -2.13252104    -0.63157734
C      0.05716038    -1.98852995     0.70719160
O      0.11105080    -3.10205303     1.43595865
N      0.08114653    -0.77873202     1.14620415
H      0.91192099     1.85535697     0.51358815
H     -0.07599824     1.91888919    -0.96060109
H     -0.84582898     1.84710365     0.63807143
H     -0.14086601    -0.69288976    -2.15755124
H      0.07434702    -3.85897860     0.83880736
      15
Molecule        844 -1493.03014207   CC1=NC(C)=CN1
C      0.03549681     1.47999827     0.01466587
C      0.02234109    -0.01210474    -0.02149206
N      0.03504112    -0.75883267    -1.10438947
C      0.01486678    -2.07150407    -0.67257420
C      0.02170163    -3.21202936    -1.63778564
C     -0.01040851    -2.10878223     0.69604649
N     -0.00541057    -0.78818021     1.10239395
H      0.91315245     1.86973517     0.54360470
H      0.05907641     1.85145720    -1.01043756
H     -0.85490586     1.88616400     0.50881922
H      0.91411570    -3.18676389    -2.27273838
H      0.00325128    -4.17185920    -1.11396960
H     -0.84646037    -3.17030255    -2.30468185
H     -0.03077703    -2.92298616     1.40160756
H     -0.01967163    -0.46096520     2.05344668
      14
Molecule        845 -1423.63386989   CC1=NC(C)=CO1
C      0.03379644     1.45926907    -0.04629037
C     -0.05340121    -0.02328073     0.00722710
N     -1.09034268    -0.77744233    -0.17801083
C     -0.62385773    -2.08345540    -0.01538591
C     -1.52503035    -3.26342511    -0.15113431
C      0.69913103    -2.02838963     0.26496688
O      1.08307169    -0.71235065     0.28328204
H      0.74269386     1.78525658    -0.81446610
H     -0.95208479     1.86347462    -0.27652605
H      0.37425384     1.86900294     0.91031354
H     -1.97694053    -3.29716565    -1.14813867
H     -0.97941055    -4.19662990     0.01093123
H     -2.34533166    -3.21367862     0.57274766
H      1.46619834    -2.75679768     0.46393171
      13
Molecule        846 -1303.19221245   CC1=NC(N)=CO1
C      0.01254211     1.44628688    -0.02594754
C     -0.05738153    -0.03753444     0.02352437
N     -1.10401626    -0.79305658    -0.12558001
C     -0.62838228    -2.09025024     0.01021245
N     -1.51724252    -3.15884850    -0.03243431
C      0.71072184    -2.04883180     0.23702470
O      1.08349252    -0.71769318     0.24655821
H      0.69014143     1.78308399    -0.81738962
H     -0.98461080     1.84283026    -0.21768892
H      0.38346958     1.85439704     0.91999594
H     -2.35303968    -2.92144442    -0.54981254
H     -1.11295685    -4.02008362    -0.37228187
H      1.48761452    -2.77225997     0.40436485
      13
Molecule        847 -1308.89941107   CC1=NC(O)=CN1
C     -0.02169288     1.45619476    -0.01682342
C      0.01793759    -0.03534278    -0.02100981
N      0.04822537    -0.80369382    -1.09780633
C      0.07890796    -2.08878990    -0.63448658
O      0.11485903    -3.13998553    -1.48457479
C      0.06793983    -2.13057473     0.73360828
N      0.02789951    -0.79180823     1.10708382
H      0.84976025     1.88783600     0.48919958
H     -0.02729254     1.80792955    -1.04911958
H     -0.91833136     1.84081024     0.48301028
H      0.11238832    -2.76181778    -2.37219881
H      0.08323385    -2.93669628     1.44452114
H      0.01018980    -0.44785303     2.05191014
      12
Molecule        848 -1238.42947019   CC1=NC(O)=CO1
C     -0.00873358     1.43896098    -0.00726916
C     -0.05232495    -0.04602932    -0.00375723
N     -1.06295599    -0.82047957    -0.27401165
C     -0.56701187    -2.10024954    -0.12387892
O     -1.34189374    -3.18193719    -0.32598417
C      0.73857688    -2.05106884     0.23536448
O      1.07377350    -0.71362880     0.31350134
H      0.73362981     1.80886738    -0.72199647
H     -0.99082954     1.82346532    -0.28285851
H      0.26305350     1.82672712     0.97992512
H     -2.21525439    -2.85196106    -0.56921458
H      1.50589407    -2.76936187     0.45401770
      14
Molecule        849 -1357.28039113   NC1=CC(N)=CN1
N      0.16451790     1.40668314     0.06688929
C      0.00374707     0.00486802     0.01690747
C     -1.11007228    -0.80887753     0.02238469
C     -0.64939936    -2.16171006     0.03393198
N     -1.48000850    -3.30021923     0.10777691
C      0.72644507    -2.12950561     0.02457293
N      1.10979570    -0.79555330     0.01599207
H      0.37356255     1.80250995    -0.84576440
H     -0.68369518     1.84765567     0.40103517
H     -2.13822674    -0.47889266     0.00426728
H     -2.29817223    -3.20974142    -0.48267985
H     -0.98928379    -4.14463733    -0.15979502
H      1.45486346    -2.92338941     0.01470029
H      2.04332019    -0.45039857     0.15124228
      13
Molecule        850 -1289.06132671   NC1=CC(N)=CO1
N      0.08462390     1.37381689     0.15340636
C     -0.06835608    -0.00279055     0.05978495
C     -1.15760207    -0.82329033     0.07510352
C     -0.63309425    -2.16527902     0.03929760
N     -1.41030677    -3.33026972     0.11925711
C      0.72100826    -2.05241975    -0.00334392
O      1.07591016    -0.70948218     0.01721825
H      0.92943760     1.69856764    -0.29962132
H     -0.72092096     1.88235719    -0.18331144
H     -2.19389168    -0.52910240     0.12579386
H     -2.26938560    -3.25757564    -0.41110697
H     -0.90792412    -4.15657478    -0.17874780
H      1.53690009    -2.75213697    -0.03332530
      13
Molecule        851 -1291.57010957   NC1=CC(O)=CN1
N      0.14811655     1.39811476     0.08524402
C      0.01041516    -0.00542635     0.00513857
C     -1.08611697    -0.83809755    -0.11640718
C     -0.59325359    -2.17538205    -0.08330333
O     -1.31433950    -3.33313271    -0.17820786
C      0.77345672    -2.12990067     0.04678062
N      1.12251097    -0.79044116     0.10004699
H      0.34895017     1.81632910    -0.81921682
H     -0.70503793     1.82112398     0.43031642
H     -2.11230132    -0.52489320    -0.24271638
H     -2.24312943    -3.10245352    -0.26450905
H      1.50533957    -2.91693278     0.09666648
H      2.03800521    -0.42849840     0.30052254
      12
Molecule        852 -1222.51143749   NC1=CC(O)=CO1
N      0.05247694     1.36968231    -0.14977040
C     -0.07185643    -0.00912757    -0.06526485
C     -1.14335434    -0.85412044    -0.10720152
C     -0.57788739    -2.17679893    -0.06528751
O     -1.24811789    -3.36052502    -0.07991509
C      0.77042100    -2.04354354    -0.00007615
O      1.08521998    -0.69197115     0.00058656
H      0.89853853     1.70665070     0.29170459
H     -0.75708994     1.86328142     0.19923123
H     -2.18621861    -0.58380325    -0.16375907
H     -2.18826732    -3.17850178    -0.16060788
H      1.59547293    -2.72903788     0.04973275
      13
Molecule        853 -1292.16059598   NC1=CNC(O)=C1
N      0.03036205     1.42986631    -0.14710363
C      0.01491622     0.02270330    -0.05005650
C     -1.08309673    -0.79621024     0.04720388
N     -0.62135483    -2.11324867     0.01645632
C      0.73134383    -2.10946625    -0.08236531
O      1.36761025    -3.30932362    -0.11356486
C      1.17974915    -0.80974543    -0.13048350
H      0.78831245     1.83628810     0.38847632
H     -0.83854483     1.83966215     0.17316629
H     -2.13435616    -0.57543617     0.12135961
H     -1.18192586    -2.94365064     0.07835823
H      2.30976440    -3.14608865    -0.21469498
H      2.20392546    -0.48402294    -0.23016464
      12
Molecule        854 -1189.69896735   NC1=CNC(O)=N1
N      0.07533669     1.37487834     0.16340832
C     -0.02935941    -0.01410518     0.04637739
C     -1.14049155    -0.81256304     0.07907057
N     -0.63789149    -2.12251846    -0.00125070
C      0.70199508    -2.01300741    -0.07662827
O      1.46757444    -3.11439636    -0.16946091
N      1.12353010    -0.77354398    -0.05418058
H      0.94309154     1.70380242    -0.23996385
H     -0.70749069     1.87049374    -0.24147883
H     -2.19327686    -0.60918397     0.16114396
H     -1.16346963    -2.97858685    -0.00807389
H      2.38067503    -2.80347955    -0.20171688
      11
Molecule        855 -1117.98530270   NC1=COC(O)=N1
N      0.03121356     1.37834687     0.16416668
C     -0.03640360    -0.00259000     0.05266438
C     -1.10262440    -0.84032789     0.00240598
O     -0.58835683    -2.14494427    -0.02803623
C      0.73769099    -1.96215989     0.00291065
O      1.50883002    -3.04754919    -0.02217476
N      1.14786638    -0.73936425     0.04980721
H      0.91405243     1.73693130    -0.17353219
H     -0.74910320     1.86981102    -0.24748831
H     -2.17188872    -0.74495764    -0.00540237
H      0.93700951    -3.82401056    -0.05565789
      12
Molecule        856 -1185.59003535   NC1=NC(N)=CO1
N      0.02170659     1.31894826     0.14831272
C     -0.04319043    -0.04917049     0.06225096
N     -1.11136821    -0.79000033     0.08429947
C     -0.61131483    -2.08922642     0.05058231
N     -1.49636783    -3.15804297     0.13175755
C      0.74300840    -2.05923519    -0.00327670
O      1.12019339    -0.71046111     0.00788306
H      0.82900663     1.73128510    -0.29553373
H     -0.84779400     1.77086655    -0.09172849
H     -2.41409134    -2.90292648    -0.20757485
H     -1.16593648    -4.00274694    -0.31300499
H      1.53819031    -2.77961248    -0.04102021
      12
Molecule        857 -1189.33814941   NC1=NC(O)=CN1
N     -0.03289940     1.33904875     0.14526516
C     -0.02100939    -0.04838006     0.02097560
N     -1.08693777    -0.82020612    -0.05574790
C     -0.59414027    -2.10272581    -0.06239542
O     -1.42990855    -3.16261553    -0.13834476
C      0.76834938    -2.12573846    -0.00243658
N      1.12590921    -0.76976251     0.04426045
H      0.57232637     1.81032783    -0.51685541
H     -0.98020338     1.68115353     0.04528828
H     -2.32101735    -2.79610561    -0.17878000
H      1.49358753    -2.91829286    -0.01937972
H      2.04564278    -0.40828292     0.22765559
      11
Molecule        858 -1120.96095261   NC1=NC(O)=CO1
N     -0.02107939     1.30815686     0.16012939
C     -0.05321570    -0.05612404     0.03993449
N     -1.10436832    -0.81687669    -0.07163121
C     -0.57244617    -2.09662681    -0.07476811
O     -1.37193793    -3.17438162    -0.17649443
C      0.77449421    -2.05656062     0.02758651
O      1.11869016    -0.70175807     0.10425315
H      0.83470628     1.74120088    -0.15370206
H     -0.85679889     1.76088714    -0.17751236
H     -2.27535980    -2.83984237    -0.22349130
H      1.57598818    -2.76855884     0.05855073
      12
Molecule        859 -1226.22692105   OC1=CC(O)=CN1
O      0.08879572     1.32981973     0.17553092
C      0.07908367    -0.01664723     0.00050274
C      0.16555597    -0.81772216    -1.11721667
C      0.09604764    -2.16484404    -0.63688109
O      0.14220411    -3.30804546    -1.38301182
C     -0.02773816    -2.14135968     0.72709082
N     -0.03623142    -0.79780947     1.10217052
H      0.17602126     1.74704151    -0.68625004
H      0.26518323    -0.48983585    -2.14129134
H      0.23101505    -3.06285945    -2.30758275
H     -0.10855116    -2.93484267     1.44812985
H     -0.11524706    -0.44424976     2.03862659
      11
Molecule        860 -1125.65472344   OC1=NC(O)=CN1
O      0.11700348     1.28135221     0.09819201
C      0.08749370    -0.05929842     0.01804651
N      0.18843699    -0.77923589    -1.07374157
C      0.10161226    -2.08080338    -0.62975573
O      0.16887650    -3.11277424    -1.49884276
C     -0.05122259    -2.14771756     0.72431573
N     -0.05770835    -0.80303777     1.13117030
H      0.22705587     1.60709194    -0.80325674
H      0.27694634    -2.72339366    -2.37401175
H     -0.15152737    -2.96542681     1.41370173
H     -0.15197078    -0.45148793     2.06782037
      16
Molecule        861 -1603.59040790   CC1=CC=C(C)N1
C      0.03030443     1.49226195     0.08273529
C      0.00278242     0.00584582    -0.05304947
C     -0.09603338    -0.80344182    -1.16124145
C     -0.07510485    -2.15748091    -0.71710398
C      0.03611044    -2.15023601     0.65416521
C      0.10388763    -3.26612091     1.64352625
N      0.08221445    -0.82808717     1.04181029
H      0.95824229     1.85222259     0.54599363
H     -0.04443382     1.95539083    -0.90389403
H     -0.80284700     1.87180061     0.68858868
H     -0.17480514    -0.45683126    -2.18093614
H     -0.13484920    -3.04264415    -1.33276445
H      1.03720729    -3.25572628     2.22150103
H     -0.72388782    -3.23632166     2.36404620
H      0.05122271    -4.22542865     1.12346209
H      0.16287532    -0.51450661     1.99402042
      15
Molecule        862 -1534.87749354   CC1=CC=C(C)O1
C      0.12250745     1.45089811    -0.05505637
C     -0.07301965    -0.02238431    -0.03818059
C     -1.16929907    -0.82527636    -0.06945298
C     -0.68820970    -2.17660672    -0.02708607
C      0.66796509    -2.10374975     0.02708221
C      1.74995999    -3.12089900     0.08844801
O      1.05569752    -0.79229559     0.02088071
H      0.71573221     1.77046775    -0.91979712
H     -0.84694170     1.95193976    -0.10308638
H      0.64373698     1.80022185     0.84389308
H     -2.19607318    -0.49675599    -0.11694627
H     -1.27584000    -3.08162672    -0.03589177
H      2.42876526    -3.04189600    -0.76875290
H      2.35676039    -3.01200814     0.99495389
H      1.31552694    -4.12312841     0.08769808
      15
Molecule        863 -1481.32709047   CC1=CC=C(N)N1
C     -0.01028668     1.49328818     0.07455024
C     -0.01701067     0.00572023    -0.04559536
C     -0.03533811    -0.81571251    -1.14873565
C     -0.01810271    -2.16923198    -0.69659772
C      0.00001792    -2.13842302     0.67888682
N     -0.03353899    -3.14038299     1.67529699
N     -0.00008681    -0.81754625     1.06191496
H      0.88759247     1.86737896     0.58367392
H     -0.03515822     1.94356043    -0.92068352
H     -0.87853579     1.87313011     0.62896805
H     -0.04500227    -0.47880203    -2.17480405
H     -0.00548752    -3.05961944    -1.30704338
H     -0.42240877    -3.99712457     1.30001639
H      0.89413463    -3.36099469     2.02841062
H     -0.06991288    -0.52002387     2.02015394
      14
Molecule        864 -1413.53661502   CC1=CC=C(N)O1
C      0.11671378     1.45109466     0.02519107
C     -0.06964598    -0.02023358    -0.03731841
C     -1.14227812    -0.83831756    -0.16800810
C     -0.65557638    -2.19280699    -0.14553170
C      0.69510921    -2.08997239    -0.00792534
N      1.73718351    -3.01042204    -0.00632381
O      1.07494319    -0.79077542     0.05895911
H      0.76060341     1.81745687    -0.78366567
H     -0.85336491     1.94582447    -0.06446857
H      0.57237915     1.76779603     0.97153110
H     -2.16977581    -0.52162721    -0.26319493
H     -1.22985541    -3.10206077    -0.22050680
H      1.42806736    -3.93921990     0.24573550
H      2.50587157    -2.72210831     0.58673185
      14
Molecule        865 -1416.09999120   CC1=CC=C(O)N1
C     -0.05738928     1.49598657     0.06359170
C     -0.00698026     0.00985955    -0.05000635
C     -0.03895528    -0.82388891    -1.13844119
C      0.03982360    -2.17936258    -0.67971050
C      0.11753379    -2.11437363     0.68834363
O      0.21101836    -3.05062007     1.66969152
N      0.08986635    -0.80390319     1.07160817
H      0.83963112     1.91121317     0.54204382
H     -0.13115460     1.93786783    -0.93297957
H     -0.92324182     1.84381253     0.64265107
H     -0.11155818    -0.50239388    -2.16665952
H      0.03904956    -3.07621512    -1.27957297
H      0.21910382    -3.91802689     1.25463781
H      0.13424427    -0.49724584     2.02796514
      14
Molecule        866 -1424.53622851   CC1=CN=C(C)O1
C      0.10560922     1.46215597    -0.07597958
C     -0.05754050    -0.00846247     0.03112815
C     -1.09179414    -0.84602877     0.28039384
N     -0.64606342    -2.16395170     0.25823277
C      0.61936543    -2.07305063     0.00061933
C      1.61783725    -3.16376904    -0.14402565
O      1.05651492    -0.79241577    -0.15179335
H      0.81759617     1.84418770     0.66435216
H      0.47168333     1.75659541    -1.06605845
H     -0.85636706     1.95192408     0.09157496
H     -2.12369414    -0.59860956     0.47417406
H      2.07412116    -3.15353006    -1.13951693
H      2.42519466    -3.06125669     0.58868831
H      1.11839391    -4.12076696     0.00834758
      13
Molecule        867 -1306.45024161   CC1=CN=C(N)O1
C      0.10575523     1.45994350     0.05088074
C     -0.05670591    -0.00978981    -0.04673357
C     -1.08534952    -0.86230536    -0.24069688
N     -0.63471128    -2.18434200    -0.22742907
C      0.64075413    -2.06175123    -0.03628387
N      1.59340635    -3.05223440    -0.01230217
O      1.08723937    -0.79134727     0.08707829
H      0.77849334     1.84864767    -0.72271416
H     -0.86706119     1.94193822    -0.07251042
H      0.51407326     1.76256762     1.02253661
H     -2.12797189    -0.62547347    -0.38506157
H      1.19505324    -3.96513941     0.15209624
H      2.39038496    -2.85363846     0.57511734
      13
Molecule        868 -1310.02139800   CC1=CN=C(O)N1
C     -0.06020294     1.50470475     0.05051868
C     -0.00581353     0.01935608    -0.03409994
C     -0.02715472    -0.85399632    -1.08310856
N      0.04859993    -2.17248161    -0.65100172
C      0.11435761    -2.08017961     0.64665978
O      0.20187733    -3.09171427     1.52871603
N      0.08716947    -0.79854757     1.09473504
H      0.83519272     1.92980913     0.52196975
H     -0.13331764     1.92540816    -0.95521675
H     -0.92835110     1.85946180     0.62073842
H     -0.09293493    -0.61647975    -2.13413139
H      0.20620429    -3.90310080     1.00560843
H      0.12715582    -0.50788074     2.05681353
      12
Molecule        869 -1240.70732956   CC1=CN=C(O)O1
C      0.06717209     1.46677669     0.10277571
C     -0.06804877    -0.00356074    -0.02031086
C     -1.06955133    -0.86784758    -0.29294051
N     -0.59405990    -2.18392700    -0.27190421
C      0.65618828    -2.03116920     0.01046290
O      1.59658109    -2.96276898     0.15704378
O      1.07719676    -0.77032241     0.18142944
H      0.78383690     1.87097300    -0.62135709
H     -0.90231867     1.93656694    -0.07895854
H      0.40742116     1.76087307     1.10229500
H     -2.10358782    -0.64653230    -0.50501546
H      1.16486057    -3.81375306     0.00841179
      13
Molecule        870 -1302.71216770   CC1=NC=C(N)O1
C     -0.01938080     1.43974226     0.11847759
C     -0.01964153    -0.03462237    -0.05438447
N     -0.02605032    -0.73245178    -1.13844737
C     -0.00139513    -2.06309886    -0.71882661
C      0.00975755    -2.08923299     0.63862220
N     -0.05754479    -3.07372397     1.61219915
O     -0.00260946    -0.80347818     1.08760879
H      0.87431139     1.78041332     0.65306729
H     -0.04008425     1.90579583    -0.86711278
H     -0.89175163     1.77603120     0.68933341
H      0.00543280    -2.88537494    -1.41514548
H      0.16398347    -3.98995323     1.24698280
H      0.51565953    -2.86811342     2.42165698
      13
Molecule        871 -1304.22823058   CC1=NC=C(O)N1
C     -0.05974501     1.47938029     0.03417082
C     -0.00845025    -0.00938072    -0.02917618
N     -0.05163296    -0.74375605    -1.11266226
C      0.02560351    -2.06299477    -0.69755583
C      0.11584258    -2.10655805     0.66583732
O      0.21334781    -3.08586537     1.59821702
N      0.09418919    -0.80352064     1.09407167
H      0.84320908     1.90463420     0.48889003
H     -0.14503527     1.86306150    -0.98334841
H     -0.91999979     1.83852102     0.61196394
H      0.01123878    -2.88511558    -1.39622506
H      0.21712178    -3.93482700     1.14546505
H      0.14549299    -0.51073782     2.05548917
      14
Molecule        872 -1358.86359752   NC1=CC=C(N)N1
N      0.16285149     1.40852233    -0.07094057
C     -0.01268486     0.00628243    -0.04534118
C     -1.10798476    -0.81380755    -0.19297234
C     -0.64454303    -2.16398953    -0.14507851
C      0.71709173    -2.12852334     0.05171281
N      1.69891680    -3.12776026     0.23965523
N      1.08929469    -0.80446365     0.10653624
H     -0.58344940     1.84910986    -0.59540947
H      0.15423864     1.81377426     0.86149801
H     -2.12774019    -0.48273718    -0.32128733
H     -1.24184144    -3.05815000    -0.24348935
H      1.27673636    -3.97543835     0.59931116
H      2.16967193    -3.37165952    -0.62790595
H      2.03089550    -0.47657115     0.23862021
      13
Molecule        873 -1291.52492889   NC1=CC=C(N)O1
N     -0.00476085     1.37046326     0.04165391
C     -0.10960447    -0.01916230     0.04574479
C     -1.17302940    -0.85708629     0.06558329
C     -0.66644347    -2.20204736     0.03976068
C      0.69117404    -2.08071726     0.01586551
N      1.73433946    -2.99815498     0.07561934
O      1.06295328    -0.78060866     0.01714843
H      0.53977716     1.71968877     0.82450516
H      0.41540860     1.72883930    -0.81089177
H     -2.20556345    -0.54632680     0.09025224
H     -1.23122578    -3.12043653     0.04247853
H      1.44690600    -3.92453827    -0.20925718
H      2.54355781    -2.70089604    -0.45580301
      13
Molecule        874 -1293.48024839   NC1=CC=C(O)N1
N      0.17168558     1.41001659     0.08661196
C     -0.01276965     0.00900314     0.00325201
C     -1.10323896    -0.81797254    -0.10493699
C     -0.63526022    -2.17089117    -0.14661537
C      0.73519414    -2.10969504    -0.06110947
O      1.71338174    -3.05420759    -0.05105986
N      1.11257847    -0.80460689     0.02889792
H     -0.19470058     1.88772290    -0.72997416
H     -0.29249908     1.80372088     0.89826774
H     -2.13301416    -0.49656740    -0.15023246
H     -1.23038395    -3.06752598    -0.22863333
H      1.29449943    -3.91714886    -0.12074562
H      2.05706310    -0.46749269     0.10303820
      12
Molecule        875 -1225.94203175   NC1=CC=C(O)O1
N      0.01537237     1.35367540    -0.00469097
C     -0.11160161    -0.03120865    -0.02188001
C     -1.18636610    -0.85529612    -0.03018372
C     -0.70678325    -2.21171830    -0.04767599
C      0.64600802    -2.10484718    -0.04898719
O      1.60600712    -3.04576486    -0.06258345
O      1.05260116    -0.81814886    -0.03386215
H      0.49457239     1.71783158    -0.82228055
H      0.49542819     1.69741059     0.82120599
H     -2.21374779    -0.52694812    -0.02429870
H     -1.27793366    -3.12431082    -0.05786100
H      2.46105837    -2.59990341    -0.05849054
      12
Molecule        876 -1184.26787290   NC1=CN=C(N)O1
N     -0.01625902     1.37573400    -0.00091688
C     -0.09940625    -0.00902573     0.00466372
C     -1.11726601    -0.88662350     0.12192566
N     -0.64889636    -2.19802028     0.07732558
C      0.63249978    -2.05397175    -0.07644099
N      1.56795954    -3.04463208    -0.25758240
O      1.07418859    -0.78326152    -0.12981384
H      0.51479346     1.74694243     0.78048850
H      0.37898393     1.74552236    -0.85954546
H     -2.16473685    -0.65979976     0.24153293
H      1.23233106    -3.94939459     0.03931559
H      2.48903076    -2.82469428     0.09256852
      12
Molecule        877 -1187.12053094   NC1=CN=C(O)N1
N      0.13419513     1.41320150     0.17818037
C     -0.00809156     0.01932820     0.03148482
C     -1.05687382    -0.85032161    -0.05965925
N     -0.60940564    -2.16527320    -0.12290806
C      0.69008432    -2.07027656    -0.07823009
O      1.57629695    -3.08219277    -0.12443441
N      1.12991022    -0.79122698     0.01680187
H      0.16880005     1.89765103    -0.71431561
H     -0.63471037     1.80290762     0.70960360
H     -2.11040433    -0.61649960    -0.08158480
H      1.05154507    -3.88946325    -0.19746343
H      2.07906745    -0.47838909     0.13055738
      11
Molecule        878 -1118.80796762   NC1=CN=C(O)O1
N     -0.05658201     1.37978112     0.07114039
C     -0.10695969    -0.00153126    -0.00776921
C     -1.10899166    -0.89702620    -0.13392148
N     -0.60483545    -2.19871316    -0.16570069
C      0.67130346    -2.01663586    -0.05710868
O      1.63187289    -2.93989028    -0.03296727
O      1.09060662    -0.75437271     0.04392641
H      0.45559103     1.80647379    -0.69384779
H      0.32948711     1.71734099     0.94669425
H     -2.16505800    -0.69210842    -0.20443499
H      1.18943124    -3.79500664    -0.11362115
      12
Molecule        879 -1227.45370206   OC1=CC=C(O)N1
O      0.03412685     1.34092491     0.21153638
C      0.05928194    -0.00157234    -0.00963149
C      0.08161741    -0.78360892    -1.12951884
C      0.10229108    -2.15631834    -0.68008595
C      0.09119941    -2.12506437     0.68561078
O      0.10088845    -3.07701779     1.65799875
N      0.06479281    -0.81398026     1.10002632
H      0.03295552     1.78284240    -0.64249972
H      0.08339097    -0.43978844    -2.15201303
H      0.12266646    -3.03798039    -1.30134825
H      0.11461225    -3.93829595     1.23058582
H      0.05243025    -0.50148377     2.05505796
      11
Molecule        880 -1120.65786553   OC1=CN=C(O)N1
O      0.16265614     1.34723562     0.29295507
C      0.14408845     0.01129623     0.06099074
C      0.16364477    -0.79143976    -1.03829703
N      0.12462265    -2.13341127    -0.64163367
C      0.08417853    -2.09817817     0.65416996
O      0.03675604    -3.14209403     1.50324992
N      0.09273923    -0.82964963     1.15943647
H      0.19762037     1.80059172    -0.55494446
H      0.20199285    -0.50953349    -2.07827348
H      0.03984166    -3.93352943     0.95024761
H      0.06712668    -0.55340463     2.12602144
      13
Molecule        882 -1320.91182483   CC1=CNC(=O)N1
C     -0.01183206     1.51680508     0.05325484
C     -0.00461206     0.03259702    -0.05000365
C     -0.05644153    -0.78246830    -1.12522651
N     -0.01831900    -2.09910020    -0.66438499
C      0.05781882    -2.14527954     0.72078787
O      0.10668250    -3.11769324     1.44817822
N      0.06575239    -0.79865897     1.07153079
H      0.89836785     1.89645630     0.53390467
H     -0.07502684     1.96170146    -0.94251607
H     -0.86550321     1.88039288     0.63861405
H     -0.11608229    -0.54081190    -2.17237888
H     -0.04382034    -2.93410314    -1.22098722
H      0.11569128    -0.50486381     2.03094227
      12
Molecule        883 -1252.55470833   CC1=CNC(=O)O1
C      0.06757758     1.48295959     0.03313479
C     -0.08220589     0.00949998     0.00668161
C     -1.11830418    -0.81083115    -0.21490765
N     -0.62847118    -2.11475102    -0.10305383
C      0.71541146    -2.09383625     0.18829572
O      1.48602688    -2.99803391     0.35911353
O      1.04879827    -0.75048886     0.25517216
H      0.79412900     1.82175527    -0.71389709
H     -0.89274125     1.95943406    -0.17747672
H      0.41906246     1.82899688     1.01162449
H     -2.14816893    -0.59301476    -0.43846085
H     -1.14021099    -2.97169196    -0.21122268
      12
Molecule        886 -1251.33545744   CC1=COC(=O)N1
C     -0.00974153     1.52112700     0.04956352
C     -0.00500143     0.03710345    -0.04006670
C     -0.06353783    -0.79348020    -1.09009951
O     -0.02880743    -2.10842178    -0.67029449
C      0.05618263    -2.12300854     0.70878026
O      0.10378083    -3.11484325     1.38282847
N      0.06947032    -0.79586047     1.08259588
H      0.90333013     1.89887827     0.52476017
H     -0.07518198     1.95648019    -0.94989957
H     -0.86179383     1.88654849     0.63494533
H     -0.12975768    -0.62091008    -2.14969009
H      0.12612323    -0.51364329     2.04508964
      11
Molecule        887 -1182.28619799   CC1=COC(=O)O1
C      0.06114466     1.48730341     0.05658972
C     -0.07334235     0.01515771    -0.00616393
C     -1.07580561    -0.81961738    -0.27074577
O     -0.62214170    -2.12386948    -0.18405598
C      0.70340378    -2.06993715     0.14550432
O      1.42407024    -3.00039268     0.30580937
O      1.05469380    -0.75067950     0.25849027
H      0.80616566     1.84489537    -0.66214809
H     -0.89735329     1.95875167    -0.17138493
H      0.38057957     1.81030846     1.05321180
H     -2.11023395    -0.67290929    -0.52488431
      12
Molecule        889 -1197.78254433   NC1=CNC(=O)N1
N      0.13022145     1.41965752     0.14485475
C     -0.01540358     0.03190594     0.02522991
C     -1.09592470    -0.77678574    -0.02805680
N     -0.61724850    -2.09804385    -0.05200345
C      0.76374333    -2.13606923     0.00411523
O      1.50120471    -3.10124469     0.03932255
N      1.11465674    -0.78329138     0.01296931
H      0.59630019     1.83230985    -0.65843868
H     -0.76712852     1.87338446     0.26235991
H     -2.14354011    -0.54015089    -0.08571511
H     -1.16933390    -2.93522274    -0.00819564
H      2.05053238    -0.47981627     0.21904668
      11
Molecule        890 -1130.29641098   NC1=CNC(=O)O1
N      0.12890165     1.37197712     0.17612997
C     -0.06047526     0.00692328     0.04560787
C     -1.13742883    -0.79241640    -0.02104130
N     -0.62860503    -2.10976155    -0.00714463
C      0.73536079    -2.09949150     0.03377057
O      1.53375839    -2.99596490     0.03139170
O      1.08610979    -0.74606567     0.07945630
H      0.93123348     1.70135995    -0.34786908
H     -0.69561774     1.90692740    -0.06105100
H     -2.18827842    -0.57156007    -0.05903752
H     -1.15495539    -2.96208370    -0.06751574
      11
Molecule        892 -1128.46659337   NC1=COC(=O)N1
N      0.11818863     1.41929980     0.15371496
C     -0.01385480     0.03812097     0.01608768
C     -1.06913041    -0.78825369    -0.04760391
O     -0.62694441    -2.10780079    -0.05707705
C      0.74604899    -2.11047521    -0.00806000
O      1.43369672    -3.09377454     0.01507518
N      1.11955498    -0.77731662     0.00399829
H      0.64336403     1.84164404    -0.60599811
H     -0.78228320     1.87592563     0.22474335
H     -2.13055080    -0.62544625    -0.08818354
H      2.05524965    -0.48696247     0.23001648
      10
Molecule        893 -1060.28517952   NC1=COC(=O)O1
N      0.12743493     1.37166889     0.17866051
C     -0.05520432     0.01324161     0.03805270
C     -1.10814451    -0.80401125    -0.04614985
O     -0.63434564    -2.12121300    -0.04008427
C      0.71608342    -2.07199465     0.02051748
O      1.46678568    -2.99305963     0.02304391
O      1.09324007    -0.74432510     0.07728206
H      0.92681696     1.71869779    -0.33753133
H     -0.70240697     1.91131688    -0.02515149
H     -2.17034113    -0.65891499    -0.09746649
      11
Molecule        895 -1131.21445733   OC1=CNC(=O)N1
O     -0.12047350     1.35528033     0.01120886
C      0.07117632     0.01764022     0.00264538
C      1.16480542    -0.77219637    -0.00796848
N      0.68433530    -2.09863787    -0.01277270
C     -0.69509139    -2.14325778    -0.00518817
O     -1.43298047    -3.10816897    -0.00648578
N     -1.05165220    -0.78939871     0.00443635
H      0.73662564     1.79351338     0.00915865
H      2.21225724    -0.53130302    -0.01255763
H      1.24142189    -2.93326979    -0.02049087
H     -2.00466829    -0.47164043     0.01149827
      10
Molecule        896 -1064.19644604   OC1=CNC(=O)O1
O      0.06411871     1.34189561     0.00789695
C     -0.06604409     0.01085443     0.00121482
C     -1.14465596    -0.77970416     0.00346545
N     -0.62949950    -2.09666966    -0.00680436
C      0.73371563    -2.09093320    -0.01484361
O      1.53417350    -2.98362328    -0.02500920
O      1.08606270    -0.72877519    -0.00979804
H      1.00615589     1.54987267     0.00091011
H     -2.19364061    -0.55216066     0.01098927
H     -1.15919973    -2.94943695    -0.00859039
       9
Molecule        899  -993.12346856   OC1=COC(=O)O1
O      0.06163310     1.34118123     0.00771115
C     -0.05834875     0.01484778     0.00127350
C     -1.11387631    -0.79521129     0.00324603
O     -0.63168143    -2.11079728    -0.00592864
C      0.71847081    -2.06411542    -0.01367923
O      1.47155111    -2.98153458    -0.02249410
O      1.09691942    -0.72873069    -0.00904684
H      1.00011220     1.56616791     0.00015719
H     -2.17559802    -0.64526096     0.01011598
      16
Molecule        900 -1596.09606231   CN1C=CC(C)=C1
C     -0.02629100     1.45397727     0.00846296
N     -0.05125138     0.00818702    -0.00731869
C      0.03364705    -0.78027276    -1.12679195
C      0.08915598    -2.09475879    -0.72701291
C      0.04095520    -2.11631969     0.69872201
C      0.05841809    -3.32446310     1.58660544
C     -0.04036134    -0.80199013     1.10379579
H      0.99128436     1.84655558     0.12476975
H     -0.44133039     1.83683001    -0.92691086
H     -0.63905395     1.82775129     0.83312929
H      0.04635002    -0.33516942    -2.10961871
H      0.14025889    -2.95281560    -1.38098696
H      0.96475937    -3.92402519     1.44013960
H      0.02025681    -3.03943692     2.64237388
H     -0.79476781    -3.98585820     1.39363558
H     -0.09344434    -0.37569830     2.09410166
      15
Molecule        901 -1473.35646519   CN1C=CC(N)=C1
C      0.02590246     1.44037391     0.01604557
N     -0.04657229    -0.00181305     0.00166423
C     -0.06344319    -0.79110626    -1.11270044
C     -0.03884352    -2.11099488    -0.71872041
C      0.00282854    -2.12498134     0.70519615
N     -0.04782373    -3.27736519     1.51606218
C      0.00391005    -0.80982196     1.12295700
H      1.03110163     1.79734719     0.27269712
H     -0.23546640     1.82319307    -0.97271421
H     -0.68273889     1.85224993     0.74178023
H     -0.09014885    -0.35024048    -2.09696518
H     -0.07235605    -2.97183137    -1.36940665
H      0.46246516    -4.04954033     1.10557024
H      0.31887238    -3.11007242     2.44474253
H      0.02635386    -0.38204795     2.11269729
      14
Molecule        902 -1407.71709221   CN1C=CC(O)=C1
C     -0.04868727     1.45018031    -0.00482424
N     -0.03300047     0.00501777     0.00549041
C     -0.01473738    -0.80044371    -1.09672243
C      0.07035049    -2.11391231    -0.68313937
C      0.10823208    -2.08971029     0.73725578
O      0.18331179    -3.14981872     1.59587392
C      0.04659525    -0.77527973     1.14250985
H      0.92093921     1.86760358     0.29132755
H     -0.28366723     1.79841648    -1.01259286
H     -0.81391921     1.83126804     0.67887001
H     -0.06265911    -0.37718428    -2.08763236
H      0.08911625    -2.98549816    -1.32054047
H      0.21864539    -3.95670706     1.07488636
H      0.05043244    -0.34140696     2.12811099
      15
Molecule        903 -1485.63619799   CN1C=NC(C)=C1
C     -0.05389750     1.46529629    -0.00134646
N      0.01055629     0.01960406     0.02055045
C      0.09923272    -0.81275056    -1.05459088
N      0.13829379    -2.07792309    -0.70668015
C      0.07166789    -2.08251348     0.67138912
C      0.09013544    -3.35570027     1.45355889
C     -0.00787648    -0.79341356     1.13596558
H      0.79074399     1.90461406     0.53895958
H     -0.01746911     1.80634159    -1.03789475
H     -0.98429426     1.82422474     0.45019966
H      0.13123858    -0.42904399    -2.06458786
H      1.00704844    -3.92338951     1.26131553
H      0.02930246    -3.15924739     2.52759451
H     -0.75024171    -4.00115365     1.17591698
H     -0.07400474    -0.38400381     2.13113294
      14
Molecule        904 -1365.49888264   CN1C=NC(N)=C1
C     -0.01656358     1.45283570    -0.00153180
N      0.00999742     0.00784741     0.02451989
C     -0.05866545    -0.82800969    -1.03967707
N     -0.01321342    -2.09713823    -0.68686407
C      0.09607921    -2.08661783     0.68065631
N      0.23379345    -3.28821963     1.38171441
C      0.11353468    -0.79411776     1.15337269
H      0.90435508     1.87068732     0.41862273
H     -0.10946971     1.78771491    -1.03659369
H     -0.86775905     1.84048177     0.56813178
H     -0.14449907    -0.45714411    -2.05071466
H     -0.09176965    -4.06334809     0.81830988
H     -0.23129839    -3.28847268     2.27949399
H      0.19552695    -0.37525465     2.14193656
      13
Molecule        905 -1301.88448271   CN1C=NC(O)=C1
C     -0.05942411     1.45611008    -0.01666611
N     -0.00067119     0.01144958     0.02975821
C     -0.02221656    -0.83636320    -1.02667011
N      0.04688672    -2.10158536    -0.65399239
C      0.11600426    -2.06035747     0.70728298
O      0.19867280    -3.19022491     1.44374516
C      0.08957534    -0.77006100     1.17363240
H      0.83769542     1.89847077     0.42813133
H     -0.12565312     1.77473339    -1.05876235
H     -0.93767689     1.82927180     0.51979197
H     -0.08906541    -0.48066328    -2.04411504
H      0.19442175    -3.91966775     0.81203609
H      0.12412610    -0.34788501     2.16222119
      12
Molecule        909 -1299.92979072   O=C1C=CNC=C1
O      0.00322851    -0.08675915     0.00310841
C     -0.01340208     1.13979832     0.01054045
C     -1.24957051     1.93038809     0.03036150
C     -1.23277540     3.28269654     0.03650085
N     -0.05194472     3.97858075     0.02387054
C      1.14733369     3.31516294     0.00427412
C      1.20082943     1.96381338    -0.00281739
H     -2.19257065     1.39767786     0.04035822
H     -2.13038472     3.88989394     0.05136187
H     -0.06559302     4.98391440     0.02866875
H      2.02812307     3.94661930    -0.00494200
H      2.15793141     1.45702176    -0.01854892
      11
Molecule        910 -1184.89224482   O=C1C=CNC=N1
O      0.01502128    -0.05138936     0.00287110
C     -0.01386141     1.16183905     0.00912891
C     -1.26560837     1.93339013     0.03041928
C     -1.24421892     3.27905543     0.03736868
N     -0.03434192     3.93533298     0.02459236
C      1.12133347     3.20284306     0.00519230
N      1.18797988     1.92151947    -0.00262600
H     -2.20092444     1.38900554     0.04021542
H     -2.12794471     3.90562466     0.05271165
H      0.00651496     4.94132516     0.02948017
H      2.03469968     3.79737533    -0.00378873
      11
Molecule        911 -1225.06100846   O=C1C=COC=C1
O      0.00317232    -0.08446644     0.00296029
C     -0.01339179     1.13694694     0.00953884
C     -1.24433172     1.93850006     0.03025878
C     -1.20117695     3.27963823     0.03681786
O     -0.05217569     3.99721534     0.02533180
C      1.11585817     3.31122549     0.00614937
C      1.19536132     1.97175953    -0.00203438
H     -2.19946979     1.42790043     0.04028893
H     -2.06434723     3.93342149     0.05180763
H      1.96098277     3.98829746    -0.00147353
H      2.16399182     1.48738566    -0.01746944
      10
Molecule        912 -1111.44414400   O=C1C=COC=N1
O      0.02376033    -0.04890054     0.00232612
C     -0.01814567     1.15888490     0.00972741
C     -1.26149627     1.93952441     0.03062654
C     -1.21191784     3.27632864     0.03708854
O     -0.03623438     3.95856837     0.02489211
C      1.09386786     3.20160924     0.00568689
N      1.17849576     1.93658709    -0.00225053
H     -2.21018034     1.41880462     0.04059950
H     -2.06130439     3.94759720     0.05209493
H      1.96966025     3.84503593    -0.00273670
       9
Molecule        913  -996.33631704   O=C1N=COC=N1
O      0.00230945    -0.02055325     0.00278084
C     -0.01392459     1.17716697     0.00955833
N     -1.24254994     1.90144825     0.02999582
C     -1.18628122     3.16564559     0.03536213
O     -0.05114901     3.92183593     0.02344819
C      1.10407576     3.19686517     0.00443016
N      1.19461010     1.93466848    -0.00289902
H     -2.06975725     3.79819657     0.05050443
H      1.97007345     3.85326191    -0.00401810
      12
Molecule        915 -1284.07388145   N=C1OC=CC=C1
N     -0.02816242     1.33188605     0.01012990
C     -0.03379975     0.06216014     0.00333030
O      1.17564009    -0.64841392    -0.00766639
C      1.20206739    -1.99794266    -0.01503327
C      0.09587136    -2.75986329    -0.01249832
C     -1.18079493    -2.09403145    -0.00128919
C     -1.23834507    -0.74584902     0.00626386
H      0.92689638     1.69032882     0.00633537
H      2.21857234    -2.37254696    -0.02311806
H      0.17977853    -3.83787355    -0.01877182
H     -2.09143611    -2.68356283     0.00101803
H     -2.17070568    -0.19656545     0.01479783
      11
Molecule        916 -1164.13172155   N=C1OC=CC=N1
N     -0.03101075     1.31744170     0.00985139
C     -0.04923678     0.05482752     0.00311327
O      1.19492055    -0.65021482    -0.00791008
C      1.21027154    -1.98595485    -0.01527583
C      0.08266912    -2.72001230    -0.01269000
C     -1.14596096    -1.97448345    -0.00136739
N     -1.21668761    -0.68406896     0.00604814
H      0.92818746     1.66159760     0.00608090
H      2.22021062    -2.38266516    -0.02334322
H      0.10648371    -3.79997161    -0.01873361
H     -2.09380174    -2.51302576     0.00127681
      11
Molecule        917 -1160.46079115   N=C1OC=CN=C1
N     -0.06117072     1.28488536     0.31794739
C     -0.02341945     0.07036904    -0.04074650
O      1.16652988    -0.56310266    -0.37851318
C      1.14002183    -1.86541266    -0.75417414
C      0.00172099    -2.57142235    -0.81295687
N     -1.22713408    -2.00461388    -0.48947329
C     -1.22109476    -0.76991672    -0.13074788
H      0.87096460     1.70094378     0.31890137
H      2.12733021    -2.24126416    -0.99090697
H      0.00260982    -3.61021247    -1.11550936
H     -2.15562570    -0.28074863     0.13219986
      11
Molecule        918 -1170.40556122   N=C1OC=NC=C1
N     -0.02236218     1.33499064     0.01014718
C     -0.04015139     0.07025235     0.00335582
O      1.16440156    -0.66483864    -0.00790847
C      1.13682094    -2.01042105    -0.01505833
N      0.10612649    -2.76180277    -0.01293653
C     -1.11837944    -2.09720438    -0.00192227
C     -1.22901091    -0.75547467     0.00605390
H      0.93312180     1.69196036     0.00632056
H      2.14283303    -2.41980704    -0.02339169
H     -1.99143221    -2.74090588    -0.00014390
H     -2.18259468    -0.24466097     0.01460157
      10
Molecule        919 -1052.28192375   N=C1OC=NC=N1
N     -0.03161840     1.31598353     0.00962513
C     -0.05253190     0.05815965     0.00353959
O      1.18718085    -0.66643139    -0.00759639
C      1.14489424    -1.99665118    -0.01429045
N      0.08890854    -2.72195686    -0.01174687
C     -1.08875406    -1.98183166    -0.00124034
N     -1.20579627    -0.70027464     0.00621828
H      0.92531127     1.66611020     0.00573931
H      2.14031617    -2.43516063    -0.02224847
H     -2.00082495    -2.57435876     0.00153004
      12
Molecule        920 -1309.87330576   O=C1NC=CC=C1
O     -0.04890088    -0.08138294     0.00399055
C      0.01709337     1.13648778     0.00911069
N     -1.16674477     1.90681063     0.02875239
C     -1.22852227     3.26556736     0.03624647
C     -0.08880620     4.00769696     0.02463514
C      1.15693354     3.31591632     0.00455828
C      1.21556666     1.95510337    -0.00291154
H     -2.01430810     1.35614851     0.03737433
H     -2.22237217     3.69707167     0.05166730
H     -0.13794221     5.08756304     0.03059293
H      2.07769700     3.89181782    -0.00494098
H      2.15586115     1.41794613    -0.01814521
      11
Molecule        921 -1191.09015584   O=C1NC=CC=N1
O     -0.04287731    -0.05562243     0.00338020
C      0.02214229     1.15255805     0.00902461
N     -1.18245607     1.90920160     0.02898755
C     -1.23488253     3.25830047     0.03654401
C     -0.07209247     3.96662022     0.02449239
C      1.12524870     3.19830550     0.00440853
N      1.19469761     1.89518702    -0.00316576
H     -2.02584437     1.35259532     0.03747391
H     -2.22130029     3.70860896     0.05209627
H     -0.06063425     5.04667678     0.02982176
H      2.08059777     3.72526381    -0.00583897
      11
Molecule        922 -1185.52602938   O=C1NC=CN=C1
O     -0.03239260    -0.07608479     0.00327829
C     -0.00104266     1.13999761     0.00933642
N     -1.17324703     1.90939375     0.02891165
C     -1.18287786     3.27205118     0.03635594
C     -0.00292503     3.94499560     0.02447214
N      1.19879639     3.28450724     0.00517422
C      1.19783364     1.98680315    -0.00177621
H     -2.03654426     1.38267055     0.03741799
H     -2.15132488     3.75709318     0.05168665
H      0.02655994     5.02674967     0.02988877
H      2.14893548     1.45936539    -0.01705232
      11
Molecule        923 -1194.47243188   O=C1NC=NC=C1
O     -0.05008067    -0.08348163     0.00370265
C      0.02331131     1.12893125     0.00900827
N     -1.15505267     1.91876909     0.02862340
C     -1.16229154     3.27301041     0.03555778
N     -0.09557359     4.00940933     0.02508307
C      1.09410378     3.31919987     0.00573173
C      1.20664753     1.96458338    -0.00262060
H     -2.02333433     1.39888721     0.03753388
H     -2.14284340     3.74312057     0.05097429
H      1.98311992     3.94385832    -0.00298532
H      2.16802130     1.46727372    -0.01799497
      10
Molecule        924 -1077.53227728   O=C1NC=NC=N1
O     -0.03534306    -0.05400138     0.00273442
C      0.02662276     1.14946733     0.00934902
N     -1.17348749     1.91982600     0.02916215
C     -1.16772567     3.26387598     0.03625205
N     -0.07482809     3.96821942     0.02544945
C      1.06901405     3.20732999     0.00601948
N      1.18503095     1.91262985    -0.00250646
H     -2.03773041     1.39372361     0.03775865
H     -2.13647909     3.75925202     0.05175450
H      1.99334925     3.78296682    -0.00345627
      11
Molecule        925 -1234.86772644   O=C1OC=CC=C1
O     -0.04888334    -0.05111281     0.00388479
C      0.03139141     1.14568040     0.00882090
O     -1.18199297     1.87704651     0.02887433
C     -1.21210958     3.21534040     0.03623582
C     -0.10280517     3.98300835     0.02542867
C      1.16256436     3.31826816     0.00514511
C      1.22703794     1.96422100    -0.00273834
H     -2.22714674     3.59637736     0.05174973
H     -0.18577451     5.06092276     0.03213674
H      2.07541435     3.90584529    -0.00392378
H      2.16478560     1.42373564    -0.01796748
      10
Molecule        926 -1115.57880389   O=C1OC=CC=N1
O     -0.04298369    -0.02971992     0.00325725
C      0.04630578     1.15793633     0.00864214
O     -1.20134360     1.88252608     0.02914963
C     -1.21941445     3.20801332     0.03658617
C     -0.08650544     3.94532260     0.02548035
C      1.12967097     3.20260146     0.00516172
N      1.20567104     1.90421084    -0.00289782
H     -2.22746183     3.61172396     0.05222876
H     -0.10909365     5.02522060     0.03165187
H      2.07964381     3.73792728    -0.00464555
      10
Molecule        927 -1109.45682151   O=C1OC=CN=C1
O     -0.03295141    -0.04386894     0.00407335
C      0.00907661     1.15327017     0.00862876
O     -1.18702884     1.87661227     0.02855382
C     -1.16638226     3.22163639     0.03523952
C     -0.01562908     3.92112399     0.02348690
N      1.20961888     3.28743941     0.00406989
C      1.21202719     1.99709428    -0.00252012
H     -2.16025357     3.65297439     0.05067675
H     -0.01795128     5.00319195     0.02906576
H      2.15810749     1.46187488    -0.01751624
      10
Molecule        928 -1120.52546104   O=C1OC=NC=C1
O     -0.05626259    -0.05154125     0.00360830
C      0.03790433     1.13957038     0.00877418
O     -1.17343529     1.89628465     0.02885121
C     -1.14777558     3.23055693     0.03569269
N     -0.11087973     3.98536387     0.02605519
C      1.10016715     3.32158763     0.00647570
C      1.21796512     1.97388483    -0.00233499
H     -2.14996489     3.65033632     0.05120422
H      1.97791521     3.96077926    -0.00168552
H      2.17579691     1.47061913    -0.01770305
       9
Molecule        929 -1002.93144156   O=C1OC=NC=N1
O     -0.04330541    -0.02621270     0.00363570
C      0.05033398     1.15671854     0.00855421
O     -1.19508421     1.90076524     0.02907880
C     -1.15443571     3.22082918     0.03528209
N     -0.09049586     3.94718794     0.02462476
C      1.07296153     3.21127149     0.00506799
N      1.19579560     1.92133278    -0.00309907
H     -2.14535554     3.67006145     0.05091040
H      1.98958762     3.79806163    -0.00414491
      15
Molecule        930 -1604.65529147   CC1=CC=CC=C1
C     -0.01171957     1.52348004     0.01033913
C     -0.00890529     0.01431358     0.00222051
C     -0.00386161    -0.69655242    -1.20160666
C      0.02694840    -2.08842659    -1.21229900
C      0.05096882    -2.79691872    -0.01342082
C      0.04147688    -2.10151650     1.19326439
C      0.01063028    -0.70957758     1.19806881
H      1.00960507     1.92451017     0.00253111
H     -0.52304390     1.92900819    -0.86779202
H     -0.50590254     1.91949363     0.90248845
H     -0.02663191    -0.15136050    -2.14084488
H      0.02806247    -2.62018837    -2.15836976
H      0.07180471    -3.88152166    -0.01944807
H      0.05399456    -2.64351721     2.13342332
H     -0.00076540    -0.17462496     2.14337760
      14
Molecule        931 -1485.18188114   CC1=CC=NC=C1
C     -0.01478187     1.52554789     0.01039426
C     -0.00913008     0.01909959     0.00225386
C     -0.00215160    -0.70688260    -1.19025584
C      0.02956616    -2.09691885    -1.14533747
N      0.05163338    -2.80627836    -0.01347312
C      0.04225054    -2.10930947     1.12619670
C      0.01112753    -0.71980920     1.18659717
H      1.00909880     1.91861902     0.00246740
H     -0.52421970     1.92771164    -0.86976272
H     -0.50703018     1.91822560     0.90447593
H     -0.02393191    -0.19553117    -2.14771742
H      0.03304188    -2.67077134    -2.06959525
H      0.05602915    -2.69317754     2.04406534
H      0.00009120    -0.21891033     2.14974780
      14
Molecule        932 -1484.72379923   CC1=CN=CC=C1
C     -0.01202462     1.52210823     0.00754243
C     -0.00057094     0.01532181     0.01389851
C     -0.09268160    -0.71784528    -1.17192730
N     -0.08925566    -2.05094905    -1.24494761
C      0.00970002    -2.72513308    -0.09799906
C      0.10745972    -2.10555852     1.14577556
C      0.10192294    -0.71781268     1.19824792
H      0.90499159     1.93085864     0.44635701
H     -0.09807200     1.91207918    -1.01012814
H     -0.85145836     1.91804002     0.58993440
H     -0.17438500    -0.18983253    -2.12097915
H      0.01106586    -3.80991829    -0.17532293
H      0.18594907    -2.70013888     2.04950583
H      0.17661583    -0.20295492     2.15218142
      13
Molecule        933 -1364.08949637   CC1=CN=CC=N1
C     -0.05726007     1.50453333     0.01733417
C     -0.00909543     0.00184141    -0.00745339
C      0.28813141    -0.71257599    -1.17365242
N      0.33545447    -2.04384110    -1.21525458
C      0.08076725    -2.67555420    -0.06873653
C     -0.21627831    -1.97669259     1.09858878
N     -0.26291509    -0.64587548     1.13732715
H      0.16406059     1.92988738    -0.96451279
H     -1.04679482     1.84955041     0.33334943
H      0.66472194     1.89768687     0.74000305
H      0.49415840    -0.18614638    -2.10292587
H      0.11396907    -3.76180766    -0.07990481
H     -0.42201047    -2.50459273     2.02684312
      13
Molecule        934 -1366.29079959   CC1=CN=CN=C1
C     -0.01003150     1.52353968     0.01034928
C     -0.00436553     0.01900118     0.00216954
C     -0.00329301    -0.72630257    -1.17731347
N      0.02433276    -2.05962399    -1.20189219
C      0.04844164    -2.66239605    -0.01269507
N      0.03856376    -2.07258057     1.18315085
C      0.01073203    -0.73904865     1.17336899
H      1.01028776     1.92488984     0.00283476
H     -0.52385994     1.92366748    -0.86841975
H     -0.50711178     1.91401714     0.90296573
H     -0.03012450    -0.22459807    -2.14400320
H      0.07421870    -3.74939200    -0.01875928
H     -0.00452734    -0.24785221     2.14568844
      14
Molecule        935 -1486.21162418   CC1=NC=CC=C1
C      0.00192817     1.50575498    -0.00232805
C      0.01926497    -0.00072103     0.02466197
N      0.14378593    -0.61518269    -1.16131403
C      0.16320788    -1.94814613    -1.17935137
C      0.06193041    -2.74261858    -0.04007795
C     -0.06704174    -2.10499231     1.18818909
C     -0.08866482    -0.71500782     1.22096307
H      0.92406328     1.88897153    -0.45084109
H     -0.82584153     1.86578053    -0.62163653
H     -0.10151769     1.92885489     0.99985820
H      0.26552234    -2.40903862    -2.15974426
H      0.08401669    -3.82360426    -0.11923583
H     -0.14951667    -2.67825697     2.10607760
H     -0.18800145    -0.18405380     2.16165784
      13
Molecule        936 -1368.86107838   CC1=NC=CC=N1
C     -0.01326421     1.48997776     0.01520693
C      0.00521412    -0.01323256     0.01206647
N      0.11490892    -0.61505743    -1.18227195
C      0.13096656    -1.94649681    -1.18066098
C      0.03992360    -2.69529095    -0.01227684
C     -0.06998190    -1.97200849     1.16721121
N     -0.08845674    -0.63738783     1.19332263
H      0.90349717     1.88008628    -0.43814732
H     -0.84735092     1.85891160    -0.59003963
H     -0.10610960     1.86664310     1.03380760
H      0.22004930    -2.43074214    -2.15127364
H      0.05397143    -3.77830743    -0.02257189
H     -0.14638009    -2.47408401     2.12962237
      13
Molecule        937 -1364.08949637   CC1=NC=CN=C1
C      0.01340692     1.50562478    -0.00008923
C      0.01128607     0.00199669     0.01066641
N      0.16800079    -0.62692249    -1.16167531
C      0.16383953    -1.95884757    -1.13505124
C      0.00519170    -2.67735068     0.04726680
N     -0.15175070    -2.06446971     1.22122477
C     -0.14720563    -0.73204948     1.19168869
H      0.95605430     1.88307986    -0.40877649
H     -0.78820534     1.88385719    -0.64230110
H     -0.12085736     1.91481190     1.00413759
H      0.29091172    -2.47150658    -2.08567935
H      0.00458946    -3.76416829     0.04816575
H     -0.27442614    -0.22087884     2.14334201
      13
Molecule        938 -1368.54293108   CC1=NC=NC=C1
C     -0.03947538     1.50471234    -0.00028599
C     -0.01717262     0.00199978     0.03049806
N     -0.25404318    -0.63241293    -1.12781727
C     -0.23362982    -1.96298719    -1.09744397
N     -0.00367599    -2.74890364    -0.04326446
C      0.23061055    -2.10614763     1.10321516
C      0.23564499    -0.72057663     1.19667004
H      0.16288615     1.93477000     0.98316652
H      0.70539018     1.87697124    -0.71061770
H     -1.01471854     1.85886237    -0.34881572
H     -0.42677253    -2.46844941    -2.04131784
H      0.42097129    -2.72523360     1.97749527
H      0.42858473    -0.22130624     2.13933881
      12
Molecule        939 -1252.83897012   CC1=NC=NC=N1
C     -0.02500933     1.48825251     0.01032117
C     -0.01226977    -0.01125274     0.00216758
N     -0.00596046    -0.63201543    -1.18593021
C      0.02465086    -1.96094907    -1.12416602
N      0.04840700    -2.69801864    -0.01289725
C      0.03746409    -1.97318820     1.10654812
N      0.00770032    -0.64496820     1.18321990
H      1.00665972     1.86057047     0.00169531
H     -0.52326806     1.86957887    -0.88220819
H     -0.50533637     1.86000309     0.91656154
H      0.03175570    -2.49725050    -2.07120836
H      0.05548355    -2.51980544     2.04752852
      14
Molecule        940 -1486.71425926   NC1=CC=CC=C1
N     -0.01632242     1.41368026     0.14933420
C      0.00203124     0.02028250     0.04759880
C     -1.19345511    -0.71182477     0.03304514
C     -1.16943328    -2.10104222    -0.00627157
C      0.03979581    -2.79285898    -0.03324173
C      1.23000819    -2.06843655    -0.02001522
C      1.21672245    -0.67907163     0.01923911
H      0.80872649     1.87339583    -0.20787159
H     -0.85759195     1.85075215    -0.19833420
H     -2.14225535    -0.18317073     0.05637239
H     -2.10795388    -2.64642557    -0.01842991
H      0.05433624    -3.87630671    -0.06514063
H      2.18280121    -2.58811788    -0.04300679
H      2.15101386    -0.12483048     0.03177858
      13
Molecule        941 -1366.42508662   NC1=CN=CC=C1
N     -0.01437323     1.41090466     0.14682949
C      0.01944356     0.02213235     0.04522542
C     -1.16601060    -0.73124431     0.02452646
N     -1.20724693    -2.05920871    -0.01257436
C     -0.04714988    -2.72185851    -0.03303093
C      1.18601234    -2.07637510    -0.01940946
C      1.22348963    -0.68924128     0.01967232
H      0.79605134     1.88747711    -0.22109458
H     -0.87183280     1.83885099    -0.17159956
H     -2.12575700    -0.21487394     0.04074580
H     -0.10815323    -3.80614452    -0.06371773
H      2.10548799    -2.65157680    -0.04113893
H      2.17069456    -0.15752865     0.03374161
      12
Molecule        942 -1250.33897240   NC1=CN=CC=N1
N     -0.00450270     1.37644746     0.16643693
C     -0.00319553     0.00395433     0.06255812
C     -1.20408995    -0.73877735     0.03620517
N     -1.21015287    -2.06019961    -0.01393521
C     -0.01766358    -2.67268972    -0.03419073
C      1.16247772    -1.94327048    -0.01134466
N      1.18349521    -0.60864990     0.03201440
H      0.87449110     1.81451985    -0.06441816
H     -0.82191043     1.86627988    -0.15999103
H     -2.16741728    -0.23217261     0.05699021
H     -0.01394942    -3.75730416    -0.07296544
H      2.12792899    -2.44317194    -0.03400922
      12
Molecule        943 -1247.83018954   NC1=CN=CN=C1
N     -0.01629451     1.40969282     0.14329024
C      0.00192670     0.02577686     0.04236797
C     -1.16974246    -0.74216800     0.02497755
N     -1.15940934    -2.07119455    -0.01198424
C      0.03797239    -2.65822336    -0.03276844
N      1.21911401    -2.03885791    -0.02603763
C      1.19375112    -0.71003451     0.01101311
H      0.81206326     1.88065006    -0.19034274
H     -0.86103861     1.85789864    -0.18044929
H     -2.14468608    -0.25521056     0.04111526
H      0.05256116    -3.74389500    -0.06171295
H      2.15522008    -0.19675287     0.01571011
      13
Molecule        944 -1372.60479987   NC1=NC=CC=C1
N     -0.02481613     1.37887562     0.17322713
C      0.02350556     0.00101862     0.06695714
N     -1.15637426    -0.63020346     0.04694047
C     -1.14712004    -1.96525764     0.00275812
C      0.00619967    -2.73740250    -0.03337303
C      1.23133176    -2.06779275    -0.02021667
C      1.25146524    -0.68573312     0.03297506
H      0.75843512     1.89281775    -0.19787715
H     -0.92631270     1.76944345    -0.05766342
H     -2.12593521    -2.44033027    -0.00917632
H     -0.05108124    -3.81825137    -0.07426867
H      2.16391371    -2.62250747    -0.04954547
H      2.18645556    -0.13578331     0.05388667
      12
Molecule        945 -1258.94714729   NC1=NC=CC=N1
N     -0.01545265     1.34286201     0.13301463
C      0.00256003    -0.01811938     0.04921265
N     -1.19113836    -0.63835185     0.03243338
C     -1.14958876    -1.96730372    -0.00035752
C      0.03848435    -2.69073941    -0.02002178
C      1.20660580    -1.93527957    -0.01399021
N      1.21239974    -0.60568424     0.01852691
H      0.84083395     1.82530456    -0.08013696
H     -0.88694188     1.80182273    -0.07014224
H     -2.11261887    -2.47447674    -0.01443630
H      0.05302252    -3.77230094    -0.04800641
H      2.18283627    -2.41609523    -0.03928973
      12
Molecule        946 -1250.34210995   NC1=NC=CN=C1
N     -0.02664035     1.37594572     0.16647256
C      0.00797053     0.00401615     0.06209663
N     -1.16189470    -0.64060845     0.04529599
C     -1.10506775    -1.97417611     0.00130137
C      0.09409539    -2.67122804    -0.03568679
N      1.26973341    -2.02651274    -0.02923562
C      1.22824577    -0.70582213     0.02148829
H      0.77272337     1.88825865    -0.17013502
H     -0.92008492     1.79008341    -0.05284422
H     -2.05678081    -2.50010832    -0.01001560
H      0.11930100    -3.75551995    -0.07481913
H      2.17761511    -0.17321868     0.03141571
      12
Molecule        947 -1257.14619512   NC1=NC=NC=C1
N     -0.03485288     1.36637258    -0.12098414
C      0.02361822     0.00337291    -0.04891160
N     -1.14879968    -0.64809132    -0.02603461
C     -1.08625146    -1.97798932     0.00034293
N      0.00018554    -2.74725180     0.01364484
C      1.16232247    -2.07517806    -0.00503809
C      1.24317315    -0.69809768    -0.03774871
H      0.77423641     1.90480777     0.13801553
H     -0.93414223     1.77705336     0.07419803
H     -2.04388650    -2.49486400     0.01673707
H      2.06797144    -2.67784295     0.00733963
H      2.19720227    -0.18341779    -0.05696668
      11
Molecule        948 -1145.47900258   NC1=NC=NC=N1
N     -0.01599706     1.32840775     0.00805859
C      0.00227305    -0.01837601     0.00080123
N     -1.18552444    -0.65560555     0.00419561
C     -1.08689291    -1.97752930    -0.00338184
N      0.03862574    -2.69794259    -0.01360030
C      1.14418671    -1.94719296    -0.01592439
N      1.20692056    -0.62307619    -0.00927043
H      0.85104255     1.83487532     0.00574101
H     -0.89645668     1.81111560     0.01558419
H     -2.02344416    -2.53255512    -0.00095207
H      2.09544876    -2.47655146    -0.02416337
      13
Molecule        949 -1421.34973542   OC1=CC=CC=C1
O      0.09724634     1.36751804     0.13112902
C      0.06785247     0.00684242     0.04008056
C      0.07614186    -0.66461002    -1.18343591
C      0.04479163    -2.05683901    -1.20956356
C      0.00522243    -2.78544926    -0.02437991
C     -0.00277415    -2.10592178     1.19393329
C      0.02822254    -0.71730082     1.23339852
H      0.12263050     1.74017848    -0.75614459
H      0.10703040    -0.09878300    -2.11126422
H      0.05152973    -2.57000627    -2.16568836
H     -0.01911034    -3.86896879    -0.04788048
H     -0.03350383    -2.66253590     2.12500390
H      0.02246108    -0.17554675     2.17232859
      12
Molecule        950 -1302.83829710   OC1=CC=NC=C1
O      0.10379921     1.36308092     0.13221109
C      0.06964629     0.01220756     0.04053202
C      0.07577849    -0.67494943    -1.17378388
C      0.03815960    -2.06510032    -1.14522194
N     -0.00377175    -2.79433820    -0.02804792
C     -0.00884720    -2.11397321     1.12441978
C      0.02610126    -0.72972562     1.22127380
H      0.13175847     1.74236613    -0.75322058
H      0.10901651    -0.14239823    -2.11998645
H      0.04222926    -2.61927501    -2.08126181
H     -0.04306815    -2.71303305     2.03151456
H      0.02022619    -0.22586946     2.18028783
      12
Molecule        951 -1300.14126141   OC1=CN=CC=C1
O      0.09886409     1.36317157    -0.11951497
C      0.06790282     0.00692649    -0.02394056
C      0.00651080    -0.72924583    -1.21322697
N     -0.02841412    -2.05765103    -1.24773569
C     -0.00336767    -2.71758170    -0.08462688
C      0.05715724    -2.07684534     1.14792155
C      0.09367154    -0.68650255     1.18291325
H      0.14030147     1.74539209     0.76345824
H     -0.01404867    -0.19728624    -2.16122538
H     -0.03300952    -3.80198427    -0.14430301
H      0.07557525    -2.65241167     2.06691389
H      0.14119492    -0.15094184     2.12777471
      11
Molecule        952 -1186.47921627   OC1=CN=CC=N1
O      0.10149544     1.33726116    -0.08880928
C      0.06910304    -0.00647948    -0.04570099
C     -0.00741411    -0.72935035    -1.24843142
N     -0.04133294    -2.05327034    -1.24750369
C      0.00048830    -2.66395312    -0.05475402
C      0.07597293    -1.94062318     1.12645054
N      0.11079577    -0.60258695     1.13669696
H      0.15348034     1.64012444     0.82884886
H     -0.04000525    -0.20941521    -2.20128893
H     -0.02711461    -3.74892761    -0.05002950
H      0.10972742    -2.43845518     2.09175874
      11
Molecule        953 -1181.09393000   OC1=CN=CN=C1
O      0.10115160     1.36383567     0.13472307
C      0.06812759     0.01192119     0.03989166
C      0.08114125    -0.69431358    -1.16145056
N      0.04724325    -2.02563397    -1.20208108
C     -0.00006788    -2.65222546    -0.02726627
N     -0.01673090    -2.07957442     1.17886207
C      0.01739080    -0.75047685     1.20873053
H      0.13441782     1.74900917    -0.74836332
H      0.12005911    -0.16726683    -2.11588042
H     -0.02794093    -3.73779948    -0.05260935
H      0.00484945    -0.25800977     2.17823252
      12
Molecule        954 -1309.84318531   OC1=NC=CC=C1
O      0.09920375     1.33884418     0.10125604
C      0.06944200    -0.00958131     0.06007085
N      0.09140694    -0.58222877    -1.13806076
C      0.06207279    -1.92000071    -1.18483013
C      0.01052012    -2.72605949    -0.05705346
C     -0.01174703    -2.10117769     1.19256499
C      0.01783868    -0.71915868     1.26563489
H      0.13290683     1.62943683    -0.82092963
H      0.08115439    -2.35836928    -2.17958252
H     -0.01148813    -3.80482363    -0.15123266
H     -0.05194898    -2.69105515     2.10251135
H      0.00254636    -0.18422150     2.20693064
      11
Molecule        955 -1192.81392436   OC1=NC=CC=N1
O      0.10156918     1.30979525     0.11820450
C      0.06949894    -0.02787462     0.06108154
N      0.08670299    -0.58048509    -1.15638613
C      0.05388575    -1.91317318    -1.18681549
C      0.00490161    -2.68415914    -0.03226946
C     -0.00823245    -1.98288706     1.16990488
N      0.02359903    -0.65274757     1.23628555
H      0.13274993     1.61794196    -0.79774345
H      0.06759295    -2.37157836    -2.17308546
H     -0.02147632    -3.76531595    -0.06568278
H     -0.04583039    -2.50637439     2.12289464
      11
Molecule        956 -1186.47921627   OC1=NC=CN=C1
O      0.10438709     1.33610362     0.10609335
C      0.07037710    -0.00706665     0.04880416
N      0.09747835    -0.59033592    -1.14039973
C      0.06167612    -1.92838185    -1.14424584
C     -0.00031396    -2.66443387     0.02986180
N     -0.02741172    -2.06670031     1.22957808
C      0.00760472    -0.74289386     1.24445501
H      0.14567215     1.64887503    -0.80878106
H      0.08351027    -2.41573113    -2.11522964
H     -0.02886156    -3.74927378     0.01370646
H     -0.01320273    -0.23330444     2.20321358
      11
Molecule        957 -1193.06681067   OC1=NC=NC=C1
O      0.10533282     1.33286041     0.10044747
C      0.07101288    -0.00641927     0.06309131
N      0.09200764    -0.59476415    -1.12946138
C      0.05655564    -1.93010578    -1.12654358
N      0.00286803    -2.73121384    -0.06771070
C     -0.01704116    -2.10689711     1.12069902
C      0.01520451    -0.73158422     1.25681884
H      0.14144062     1.62959428    -0.82076125
H      0.07378597    -2.40932777    -2.10268033
H     -0.06091737    -2.74559412     1.99965045
H     -0.00109092    -0.23419890     2.21764056
      10
Molecule        958 -1077.75316061   OC1=NC=NC=N1
O      0.10652951     1.30091166     0.12107731
C      0.07015389    -0.02730889     0.06073437
N      0.09079123    -0.59317446    -1.15181440
C      0.05183648    -1.92255911    -1.12830204
N     -0.00332405    -2.68736507    -0.03783649
C     -0.01807600    -1.99234652     1.10307118
N      0.01619797    -0.66923977     1.22712590
H      0.14347391     1.61888974    -0.79244758
H      0.06659213    -2.42885082    -2.09107839
H     -0.06265415    -2.56440032     2.02727477
      16
Molecule        959 -1601.67901406   CC1=C(C)C=CN1
C     -0.10045612     1.50965503     0.11123881
C     -0.01125637     0.02518194    -0.03206037
C      0.02088173    -0.79318616    -1.14556499
C     -0.02873873    -0.37266695    -2.58468363
C      0.11121796    -2.13973111    -0.67389010
C      0.13142623    -2.10614121     0.69726832
N      0.05661396    -0.78995177     1.07777185
H      0.76724842     1.92813425     0.63761939
H     -0.14465079     1.98628244    -0.87018716
H     -0.99667996     1.81956598     0.66428097
H      0.86285009    -0.69942125    -3.13333731
H     -0.89523301    -0.80112858    -3.10275811
H     -0.09346008     0.71404727    -2.69034853
H      0.15585257    -3.02800883    -1.28658908
H      0.19186451    -2.89549962     1.42923010
H      0.05306061    -0.46185829     2.02750124
      15
Molecule        960 -1531.78951944   CC1=C(C)C=CO1
C      0.11400281     1.49108330     0.01441619
C     -0.05892312     0.01462258    -0.03221530
C     -1.14120838    -0.81488776     0.02437917
C     -2.58498108    -0.44000520     0.16102472
C     -0.61460126    -2.15204683    -0.07525880
C      0.73008407    -2.02940136    -0.18312457
O      1.08956613    -0.71880067    -0.15908413
H      0.74003866     1.79572567     0.86113106
H      0.59219650     1.86859848    -0.89688768
H     -0.85501982     1.98406724     0.11633110
H     -3.17565120    -0.80048481    -0.68924040
H     -3.02859973    -0.87332417     1.06501818
H     -2.71780714     0.64367179     0.21712315
H     -1.17867623    -3.07241202    -0.06577806
H      1.53833157    -2.73540765    -0.28042472
      15
Molecule        961 -1491.05474226   CC1=C(C)N=CN1
C     -0.07639427     1.53180353     0.13297174
C     -0.01370505     0.04915928    -0.01985788
C      0.04165723    -0.78230736    -1.11465374
C      0.05736363    -0.42472969    -2.56622682
N      0.08605921    -2.10507510    -0.71254187
C      0.05807055    -2.07859947     0.59658010
N     -0.00221477    -0.80292897     1.07158754
H      0.78101859     1.92711527     0.69219152
H     -0.07517645     2.01194324    -0.84780240
H     -0.98533977     1.85613349     0.65526606
H      0.96382832    -0.80019342    -3.05349599
H     -0.79547476    -0.87028118    -3.08991195
H      0.01737297     0.65752092    -2.71634923
H      0.07895461    -2.93731485     1.25150899
H     -0.03414842    -0.52445593     2.03796410
      14
Molecule        962 -1421.96281217   CC1=C(C)N=CO1
C      0.13839430     1.51369232     0.04555149
C     -0.04690451     0.04309654    -0.03481169
C     -1.11098265    -0.80193789     0.00120386
C     -2.56622533    -0.50654205     0.14541306
N     -0.64835104    -2.11534387    -0.12454829
C      0.63149070    -1.99553949    -0.22639038
O      1.08672469    -0.72449729    -0.18222850
H      0.76624991     1.79423293     0.89884947
H      0.61641006     1.90903643    -0.85789855
H     -0.82925691     2.00675028     0.16032817
H     -3.12804344    -0.88187236    -0.71652873
H     -2.97745772    -0.99498449     1.03525858
H     -2.74986899     0.56748692     0.23065547
H      1.37147231    -2.77238284    -0.34073974
      15
Molecule        963 -1478.85972324   CC1=C(N)C=CN1
C     -0.06365732     1.52578913     0.10617485
C     -0.00248670     0.04093854    -0.01079924
C     -0.02640051    -0.76399544    -1.13346598
N     -0.14374465    -0.28494564    -2.46606156
C      0.03457451    -2.12092653    -0.69771133
C      0.09646865    -2.10828298     0.67626983
N      0.08827077    -0.79963024     1.08034752
H      0.91315772     1.98795663     0.30608461
H     -0.43883087     1.94086751    -0.83357423
H     -0.74299382     1.84582588     0.90585403
H      0.69056548     0.20650520    -2.76878980
H     -0.29005913    -1.05181490    -3.11127548
H      0.03142704    -2.99850210    -1.32739672
H      0.14786252    -2.91335573     1.39127008
H      0.12029320    -0.48988948     2.03538389
      14
Molecule        964 -1408.99909405   CC1=C(N)C=CO1
C      0.08363652     1.48570224    -0.05503360
C     -0.06708674     0.00771529    -0.05749175
C     -1.13074129    -0.83235367     0.11804056
N     -2.46276506    -0.50276196     0.42645775
C     -0.61227973    -2.16980403     0.01859480
C      0.71924983    -2.04012272    -0.20609165
O      1.07474022    -0.73495372    -0.24959233
H      0.55991521     1.86123055     0.85987952
H      0.69023600     1.82312352    -0.90272288
H     -0.89556727     1.96823133    -0.13490705
H     -2.67518744     0.46996509     0.24304018
H     -3.12601652    -1.07945547    -0.07678598
H     -1.16825370    -3.08999529     0.11234188
H      1.51587492    -2.75100238    -0.35237629
      13
Molecule        965 -1301.13084384   CC1=C(N)N=CO1
C      0.13355700     1.51696383     0.03606868
C     -0.04486855     0.04493115     0.02673995
C     -1.10653981    -0.80009208    -0.09458308
N     -2.45854366    -0.52432767    -0.30467425
N     -0.66261055    -2.11570219    -0.04947680
C      0.61892132    -2.01093606     0.09746160
O      1.08037122    -0.75206734     0.15983024
H      0.87483029     1.83726447    -0.70509545
H     -0.81383649     2.00220656    -0.21444822
H      0.46016817     1.89649472     1.01242386
H     -2.80341592     0.25881265     0.23382260
H     -3.02068534    -1.34596522    -0.12447095
H      1.34470525    -2.80515731     0.17564246
      15
Molecule        966 -1480.06328640   CC1=C(N)NC=C1
C      0.08364881     1.51868694     0.01707675
C      0.04731656     0.02062725     0.01895985
C     -0.04127706    -0.79309373    -1.09549008
N     -0.12122338    -0.54350832    -2.48823219
N     -0.04633961    -2.09964316    -0.66277907
C      0.03693450    -2.14135091     0.70249003
C      0.09636618    -0.84327549     1.15386238
H      1.00357956     1.90820205     0.46951310
H      0.03041702     1.90962836    -1.00427273
H     -0.75405172     1.95099014     0.57749633
H     -0.94080680     0.00446149    -2.72838728
H      0.68863291    -0.03602261    -2.82920397
H     -0.10416627    -2.88311906    -1.28991744
H      0.04699429    -3.07886671     1.23458763
H      0.16760643    -0.53764213     2.18744459
      14
Molecule        967 -1410.34635688   CC1=C(N)OC=C1
C     -0.01909854     1.53749703     0.04703761
C      0.02035316     0.04075835     0.01927635
C      0.04649144    -0.77332235    -1.07747691
N      0.12450468    -0.53178709    -2.44572233
O      0.07942139    -2.08063919    -0.72159493
C      0.07327734    -2.11826888     0.65160847
C      0.04640317    -0.85952534     1.14573892
H      0.96588476     1.98174307     0.23896480
H     -0.37678223     1.95085495    -0.90318204
H     -0.69444331     1.90259474     0.82835111
H     -0.12373191     0.42044366    -2.67879047
H     -0.43632935    -1.18057820    -2.98566842
H      0.08473501    -3.10201688     1.08781798
H      0.03290700    -0.58171341     2.18907976
      13
Molecule        968 -1300.23287779   CC1=C(N)OC=N1
C     -0.09101843     1.54390303     0.15492419
C      0.02221972     0.06502949     0.01408201
C      0.03413205    -0.67915736    -1.12112848
N     -0.05025987    -0.34040515    -2.46850365
O      0.15761937    -2.01249732    -0.74344172
C      0.21098801    -1.96783302     0.60170119
N      0.13739407    -0.78464511     1.11541493
H      0.78253934     1.95593269     0.67128517
H     -0.17103885     2.01154133    -0.82876722
H     -0.97201685     1.81433542     0.74669697
H      0.77476746    -0.61415549    -2.99283489
H     -0.86162811    -0.74672532    -2.92360049
H      0.30881401    -2.91124904     1.11752965
      14
Molecule        969 -1413.83405451   CC1=C(O)C=CN1
C     -0.02448111     1.52340228     0.09758531
C      0.01741256     0.03803416    -0.01391816
C      0.05253510    -0.77598032    -1.12564969
O      0.05404416    -0.29230939    -2.40739426
C      0.08480371    -2.13312389    -0.69942172
C      0.06846798    -2.11485699     0.67792221
N      0.02804726    -0.80920489     1.07971115
H      0.84387540     1.93060129     0.63223800
H     -0.02669064     1.95663087    -0.90517365
H     -0.92410450     1.88188473     0.61513027
H      0.08132101    -1.03810572    -3.01206505
H      0.11608176    -3.01153549    -1.32721051
H      0.08231586    -2.92161366     1.39249632
H      0.00851469    -0.49960469     2.03509085
      13
Molecule        970 -1342.95121240   CC1=C(O)C=CO1
C      0.11445598     1.50617771    -0.00240462
C     -0.03645444     0.03101849    -0.03920523
C     -1.11928693    -0.79440064     0.03329124
O     -2.40692606    -0.36331972     0.16787419
C     -0.63764394    -2.14225713    -0.05772785
C      0.71138558    -2.03588148    -0.17953285
O      1.09365336    -0.73769339    -0.17062116
H      0.73498251     1.83422160     0.84008923
H      0.57335209     1.89457149    -0.91948386
H     -0.87276475     1.96187472     0.10391619
H     -2.98760230    -1.12838658     0.19480578
H     -1.21765371    -3.05255356    -0.03484128
H      1.50218131    -2.76100480    -0.27827833
      13
Molecule        971 -1307.37895562   CC1=C(O)N=CN1
C     -0.03768942     1.55044794     0.12150669
C      0.01445673     0.06841719    -0.00681833
C      0.05569843    -0.76589288    -1.09634220
O      0.05769962    -0.38451749    -2.39667077
N      0.09665675    -2.08322618    -0.73841975
C      0.08122670    -2.07732402     0.57977110
N      0.03223440    -0.81343060     1.06968581
H      0.82867764     1.95723161     0.65892797
H     -0.04365759     1.99343233    -0.87695024
H     -0.93981587     1.89629594     0.64248461
H      0.09137687    -1.19837942    -2.91304792
H      0.10369448    -2.94891810     1.21570767
H      0.01202719    -0.55173397     2.04081739
      12
Molecule        972 -1236.83685115   CC1=C(O)N=CO1
C      0.14334322     1.52914748     0.07528843
C     -0.03381377     0.05930787     0.03191428
C     -1.08293994    -0.77756090    -0.18092496
O     -2.36588454    -0.44324715    -0.43119804
N     -0.67658537    -2.09525849    -0.10991965
C      0.59246781    -2.01179513     0.14107048
O      1.06315557    -0.75863523     0.24252333
H      0.85084176     1.87976291    -0.68522712
H     -0.82118702     2.00704938    -0.11154833
H      0.50966052     1.87017788     1.05064451
H     -2.85237987    -1.26955725    -0.53396571
H      1.29806680    -2.81630004     0.27484351
      14
Molecule        973 -1414.27770371   CC1=C(O)NC=C1
C      0.06209163     1.52529831     0.00341462
C      0.05114217     0.02653046     0.00955293
C     -0.03372741    -0.80440442    -1.08467764
O     -0.12163684    -0.57381814    -2.42266145
N     -0.01734702    -2.10516056    -0.67128873
C      0.07849989    -2.13997254     0.70779236
C      0.12087134    -0.84425023     1.14795745
H      0.91916922     1.92859951     0.55511021
H      0.12937512     1.93051101    -1.01425443
H     -0.84175425     1.95332699     0.45467506
H     -0.15927190     0.37755027    -2.56037167
H     -0.06609904    -2.89399855    -1.29129518
H      0.10893060    -3.07804115     1.23612279
H      0.19662783    -0.53003328     2.17843026
      13
Molecule        974 -1302.57788068   CC1=C(O)NC=N1
C      0.07580636     1.50760659     0.04382044
C      0.06655536     0.01492915    -0.01949273
C     -0.02758829    -0.79948080    -1.11883277
O     -0.13894724    -0.59742691    -2.45610535
N      0.00739137    -2.09174797    -0.65984998
C      0.12181504    -2.01636831     0.70526910
N      0.15943075    -0.77606538     1.11555186
H      0.99991274     1.88457396     0.49576449
H     -0.00659575     1.95552476    -0.95377816
H     -0.75822326     1.88921314     0.64306961
H     -0.14996647     0.35116499    -2.61766231
H     -0.04296043    -2.91528388    -1.23553615
H      0.17134718    -2.89844173     1.32519323
      13
Molecule        975 -1289.07826947   NC1=C(N)C=CO1
N     -0.07010185     1.39917409     0.01686950
C     -0.09698718     0.00440416    -0.00631955
C     -1.16107606    -0.84977670    -0.01125011
N     -2.51519598    -0.49278157    -0.05677072
C     -0.61511527    -2.17792247    -0.05060163
C      0.73519416    -2.02781458    -0.06767098
O      1.08243554    -0.72044824    -0.05351337
H      0.49365191     1.76749372     0.77670571
H      0.26976023     1.80689706    -0.84952816
H     -2.63165693     0.49090125     0.15903027
H     -3.08869725    -1.04784956     0.56621733
H     -1.16229645    -3.10783166    -0.06894716
H      1.55029708    -2.73312623    -0.08631732
      12
Molecule        976 -1179.26536741   NC1=C(N)N=CO1
N      0.16990285     1.40378411     0.09802479
C      0.00275890     0.03350661     0.02650134
C     -1.09280593    -0.77373168     0.01335540
N     -2.43420734    -0.33296234    -0.02563532
N     -0.66157003    -2.10312804     0.04300873
C      0.62289493    -2.02782921     0.06138735
O      1.11400190    -0.74960861     0.06459752
H      0.89070686     1.75596980    -0.52097763
H     -0.71407791     1.86711264    -0.07702857
H     -2.91276004    -0.53229522     0.84903382
H     -2.94948567    -0.82321634    -0.75115243
H      1.35499085    -2.81879398     0.06346057
      13
Molecule        977 -1291.68368878   NC1=C(O)C=CN1
N      0.20024598     1.42952034     0.00555840
C      0.01984941     0.02920070    -0.01877087
C     -1.09510438    -0.78361024    -0.02967242
O     -2.37369705    -0.29184840    -0.01632585
C     -0.66292649    -2.13688028    -0.05549967
C      0.71797414    -2.11492618    -0.05970789
N      1.11684501    -0.81178307    -0.03757444
H     -0.22567326     1.84282561     0.82978072
H     -0.23664711     1.87222668    -0.79734706
H     -2.98224435    -1.03550606    -0.03022365
H     -1.28643123    -3.01874863    -0.06920476
H      1.43167375    -2.92216941    -0.07657551
H      2.06189921    -0.47000090    -0.03494369
      12
Molecule        978 -1220.45822650   NC1=C(O)C=CO1
N      0.14886516     1.38347723    -0.15437836
C     -0.00369975     0.00473416    -0.05974397
C     -1.10363465    -0.80113813    -0.02317130
O     -2.39516529    -0.33947696     0.07670968
C     -0.61932201    -2.15377819    -0.01671816
C      0.73310472    -2.06314164    -0.04119034
O      1.12334189    -0.74882597    -0.06968177
H      0.78634440     1.75697986     0.54114883
H     -0.75351292     1.83473356    -0.06337384
H     -2.91487129    -0.70769571    -0.64534788
H     -1.20793197    -3.05741904     0.01926781
H      1.53257787    -2.78351370    -0.03598860
      12
Molecule        979 -1184.87279203   NC1=C(O)N=CN1
N      0.22827039     1.45570441     0.02102022
C      0.02543932     0.06311467    -0.01449601
C     -1.06818090    -0.76995581    -0.03209299
O     -2.36676812    -0.38345618    -0.01721993
N     -0.70726112    -2.08327585    -0.06757382
C      0.61532539    -2.07681403    -0.07219883
N      1.10433154    -0.81733831    -0.04145759
H     -0.18118372     1.87478492     0.84977294
H     -0.18658470     1.91721904    -0.78210945
H     -2.88613384    -1.19624321    -0.03637096
H      1.24659730    -2.95167493    -0.09723924
H      2.06789634    -0.52683370    -0.03751640
      11
Molecule        980 -1113.50174755   NC1=C(O)N=CO1
N      0.30341512     1.41042373    -0.03363254
C      0.05434578     0.04362699    -0.00702975
C     -1.04585767    -0.75603302     0.00713683
O     -2.33703824    -0.36467737     0.07522236
N     -0.68341977    -2.08227608    -0.07470611
C      0.61399037    -2.04358348    -0.12310504
O      1.14255110    -0.81247046    -0.10079379
H      0.40896465     1.82474526     0.88697162
H     -0.41976973     1.91047768    -0.53528098
H     -2.87115171    -1.16681641     0.03635973
H      1.29952400    -2.87516022    -0.16433148
      13
Molecule        981 -1293.44887292   NC1=C(O)NC=C1
N     -0.21777167     1.42842206    -0.04553792
C     -0.01286023     0.01483232    -0.01226114
C     -1.08101440    -0.84704457    -0.09247831
O     -2.39905416    -0.57794849    -0.20660722
N     -0.62711240    -2.12889314    -0.03955644
C      0.75617349    -2.11203667     0.07655468
C      1.16048080    -0.80222946     0.09560871
H      0.26591587     1.86132834    -0.82679272
H      0.12842646     1.87964206     0.79605610
H     -2.44601537     0.39014642    -0.22191225
H     -1.21242007    -2.94417564    -0.07968571
H      1.31252266    -3.03235367     0.13395321
H      2.18038659    -0.45682583     0.17747981
      12
Molecule        982 -1183.36865183   NC1=C(O)NC=N1
N     -0.16655809     1.41609097    -0.04283827
C     -0.04336619     0.00436676    -0.00887856
C     -1.11528541    -0.84191790    -0.09473517
O     -2.43803281    -0.61316437    -0.22100055
N     -0.61435220    -2.11372270    -0.02802854
C      0.75147744    -1.98624203     0.09656913
N      1.12160565    -0.73126680     0.11088930
H      0.36402075     1.80829946    -0.81621157
H      0.21404064     1.83413433     0.80204703
H     -2.52589362     0.35055521    -0.24449183
H     -1.15473657    -2.96140713    -0.06462344
H      1.39813163    -2.84704897     0.17024890
      12
Molecule        983 -1221.17986239   NC1=C(O)OC=C1
N      0.03336295     1.43828387    -0.14160417
C      0.03681214     0.03649451    -0.02189778
C     -1.04220072    -0.79053878     0.04264380
O     -2.35998185    -0.51444937     0.15189906
O     -0.65750134    -2.10190390     0.06359229
C      0.70302051    -2.10228721     0.01374583
C      1.18245822    -0.83339037    -0.03669858
H      0.70049987     1.87570040     0.48340470
H     -0.88639289     1.81484564     0.05684436
H     -2.82597054    -0.82124861    -0.63628215
H      1.17162252    -3.07188132     0.01845504
H      2.21868022    -0.53726389    -0.09249717
      12
Molecule        984 -1225.15199733   OC1=C(O)C=CN1
O      0.08962905     1.33193149     0.15188285
C      0.05478097    -0.01561574     0.00578609
C      0.01520402    -0.80589654    -1.11669308
O     -0.04674236    -0.27856978    -2.39226740
C     -0.02714856    -2.16421339    -0.67989863
C     -0.00511344    -2.14776859     0.69332285
N      0.03617236    -0.82722588     1.10291304
H      0.06338391     1.69981315    -0.73986542
H      0.69590244    -0.61714556    -2.90302010
H     -0.07199441    -3.04061871    -1.30786669
H     -0.01861887    -2.94770645     1.41383298
H      0.05037362    -0.49666017     2.05124610
      11
Molecule        985 -1116.91916412   OC1=C(O)N=CN1
O      0.06682262     1.38314989     0.25490936
C      0.06261959     0.04334943     0.03330721
C      0.11753081    -0.74776442    -1.08166196
O      0.19928263    -0.30598391    -2.36738952
N      0.08016887    -2.06866695    -0.74072925
C      0.00283642    -2.09507875     0.57367811
N     -0.01100955    -0.83169626     1.09363240
H      0.12909386     1.81705972    -0.60284643
H      0.21837057    -1.09277761    -2.92393087
H     -0.04542076    -2.97712646     1.19147162
H     -0.06311131    -0.56399435     2.06199383
      16
Molecule        986 -1601.06593731   CC1=CNC=C1C
C      0.02299703     1.51528892     0.00950888
C      0.00895517     0.01654989     0.00155658
C     -0.02236679    -0.79922565    -1.10624434
N     -0.02445548    -2.10365084    -0.67943581
C      0.00390589    -2.13509688     0.69238858
C      0.02558743    -0.83844820     1.15274237
C      0.06014949    -0.39739807     2.58478976
H      0.91794264     1.91370780     0.50368745
H      0.00396049     1.91662403    -1.00809829
H     -0.84150747     1.92987387     0.54299539
H     -0.04262586    -0.55529885    -2.15698818
H     -0.04435936    -2.90951934    -1.27767556
H      0.00670271    -3.07064567     1.22970969
H      0.95079716     0.20378517     2.80659214
H     -0.80869199     0.22055188     2.84385633
H      0.06633186    -1.25571508     3.26317789
      15
Molecule        987 -1478.26860932   CC1=CNC=C1N
C     -0.05886544     1.51912254     0.02292417
C     -0.01589944     0.02235495     0.00508857
C     -0.00827277    -0.80299259    -1.09863637
N      0.01718427    -2.10097400    -0.67040749
C      0.03617251    -2.13407689     0.70971769
C      0.01176063    -0.83016958     1.15412740
N     -0.06614896    -0.37221642     2.48733019
H      0.84630329     1.95812180     0.46529630
H     -0.14857773     1.92310487    -0.98967366
H     -0.90885962     1.89191343     0.60744098
H     -0.02141086    -0.55942766    -2.14945395
H      0.02522409    -2.90852932    -1.26547269
H      0.05390147    -3.06693909     1.24962981
H      0.20244330    -1.08692204     3.15239415
H      0.51978874     0.44005867     2.64246878
      14
Molecule        988 -1412.49683183   CC1=CNC=C1O
C      0.02483689     1.50205711     0.07039533
C      0.01864465     0.00468041     0.02081964
C     -0.06682376    -0.80489714    -1.09317736
N     -0.03807780    -2.10870981    -0.68479778
C      0.06563189    -2.17129024     0.68959032
C      0.10195866    -0.87421357     1.14270946
O      0.20189674    -0.51891647     2.45966276
H      0.94529289     1.90006724     0.51877800
H     -0.05044007     1.92729188    -0.93421589
H     -0.81641048     1.90290660     0.65203499
H     -0.14524786    -0.54509602    -2.13703995
H     -0.08549635    -2.90615555    -1.29181398
H      0.10428041    -3.10651380     1.22102014
H      0.20869245     0.44110356     2.51219961
      15
Molecule        989 -1529.83294491   CC1=COC=C1C
C      0.02168999     1.52024808     0.00422428
C      0.00622771     0.02357451     0.00258748
C     -0.02814438    -0.80335413    -1.07530864
O     -0.03252654    -2.10858566    -0.69312647
C      0.00018835    -2.11079691     0.66651922
C      0.02528781    -0.84440444     1.15893441
C      0.06447054    -0.42447558     2.59503941
H      0.91950649     1.91454553     0.49493632
H     -0.00084899     1.91724388    -1.01443368
H     -0.84096118     1.93263067     0.54096909
H     -0.05196285    -0.62466471    -2.13825047
H      0.00133125    -3.08173514     1.13515582
H      0.95793148     0.17090378     2.81774126
H     -0.80260655     0.19247132     2.85937546
H      0.06960464    -1.29189389     3.26087497
      14
Molecule        990 -1407.32678132   CC1=COC=C1N
C     -0.06042713     1.51948505     0.02267209
C     -0.01545889     0.02453519     0.00824457
C     -0.00976124    -0.80893962    -1.06632955
O      0.01846033    -2.10815908    -0.68718547
C      0.04149494    -2.11717787     0.68183782
C      0.01727463    -0.84223294     1.16185040
N     -0.05986486    -0.39869740     2.49165540
H      0.83905170     1.95366555     0.47868796
H     -0.13615272     1.92148187    -0.99125052
H     -0.91922343     1.88747695     0.59606916
H     -0.02563073    -0.62631498    -2.12893309
H      0.06037367    -3.08690887     1.14976341
H      0.19306081    -1.11545938     3.15973781
H      0.50952844     0.42175938     2.65966706
      14
Molecule        991 -1355.76558327   NC1=CNC=C1N
N      0.08149014     1.42896796     0.10299010
C      0.01139724     0.01928908     0.01686375
C     -1.08767595    -0.81112104     0.03077797
N     -0.63004721    -2.10908811    -0.00626194
C      0.74616912    -2.11872943    -0.04125387
C      1.17305394    -0.80902366    -0.02708033
N      2.48301219    -0.28322900    -0.11301075
H      0.70261224     1.80023882    -0.60983814
H     -0.82682251     1.86126512    -0.01463654
H     -2.14123324    -0.58589499     0.06653109
H     -1.21202614    -2.92524735    -0.00693180
H      1.30251399    -3.04133099    -0.07713716
H      3.18759792    -1.00213168    -0.00121537
H      2.63377757     0.42054959     0.60374598
      13
Molecule        992 -1290.94197259   NC1=CNC=C1O
N      0.21963114     1.41018798    -0.04968056
C      0.05026916    -0.00787461    -0.01446734
C     -1.06920291    -0.80971004     0.09924441
N     -0.64535322    -2.10866492     0.07837140
C      0.73142388    -2.17152106    -0.04704116
C      1.17791650    -0.87334937    -0.10598030
O      2.45717592    -0.43662485    -0.22943259
H     -0.11880616     1.85713617     0.79609813
H     -0.27002056     1.83480362    -0.83042880
H     -2.11410436    -0.55967113     0.19159386
H     -1.24604701    -2.90959751     0.14446979
H      1.25724964    -3.10977235    -0.08230820
H      2.38447033     0.53033481    -0.23660842
      13
Molecule        993 -1285.23540148   NC1=COC=C1N
N      0.08374886     1.42370696     0.10404482
C      0.00916873     0.02206687     0.01501157
C     -1.06163121    -0.81863493     0.02630516
O     -0.64817161    -2.11857450    -0.00714137
C      0.71578846    -2.10159066    -0.03930508
C      1.17652706    -0.82055142    -0.02617068
N      2.48351280    -0.30827173    -0.11369864
H      0.72087263     1.80027680    -0.59068212
H     -0.81865854     1.86860380    -0.00835972
H     -2.12600947    -0.65855061     0.06326786
H      1.20298176    -3.06134291    -0.07709559
H      3.18972028    -1.02548663    -0.00507145
H      2.64116067     0.41161339     0.58437771
      12
Molecule        994 -1223.63028687   OC1=CNC=C1O
O      0.06675483     1.38036704    -0.07165287
C      0.05189515     0.01617429    -0.05001703
C     -0.03411984    -0.82161806    -1.13709984
N     -0.01418852    -2.11283709    -0.65913088
C      0.08053189    -2.11462501     0.71418549
C      0.12361741    -0.79731534     1.11231670
O      0.21190068    -0.23107802     2.35838488
H      0.14502048     1.67645087     0.84212374
H     -0.10416114    -0.60057529    -2.18809796
H     -0.06323672    -2.93508993    -1.23045833
H      0.10870872    -3.03006021     1.28176980
H      0.32803933    -0.92145287     3.01677984
      16
Molecule        995 -1596.99214584   CN1C=CC=C1C
C      0.01995113     1.43286888     0.03544964
N      0.00786893    -0.01326277     0.01516220
C     -0.02425676    -0.78971585    -1.12033532
C     -0.02718606    -2.11004239    -0.74163537
C      0.00446113    -2.13538296     0.67923861
C      0.02579261    -0.83145768     1.12695997
C      0.06190852    -0.28547841     2.51600873
H      0.92035701     1.81875094     0.52601348
H      0.00391019     1.80230441    -0.99126390
H     -0.85508858     1.83345821     0.55911573
H     -0.04218350    -0.32824649    -2.09535361
H     -0.04937016    -2.95928173    -1.40714756
H      0.01119639    -3.00984546     1.31308038
H      0.95493317     0.32380836     2.70784633
H     -0.80903523     0.34206157     2.74650023
H      0.06907294    -1.11070047     3.23179960
      15
Molecule        996 -1475.36637802   CN1C=CC=C1N
C     -0.06017809     1.44259124     0.01532602
N     -0.01753830    -0.00334428     0.00015864
C      0.01649058    -0.79688715    -1.12493797
C      0.04158693    -2.11105930    -0.72637769
C      0.04487497    -2.12333484     0.69612463
C      0.01143591    -0.81052830     1.11756127
N     -0.06977797    -0.22558930     2.40129806
H      0.94114650     1.88561218    -0.05683658
H     -0.65864009     1.80159749    -0.82572431
H     -0.51981078     1.76878256     0.95013640
H      0.02226177    -0.35020058    -2.10646355
H      0.05957953    -2.96928698    -1.38053421
H      0.06977269    -2.98839806     1.34171165
H     -0.43734350    -0.89287761     3.06838953
H      0.83455640     0.08391502     2.74726772
      14
Molecule        997 -1409.98930399   CN1C=CC=C1O
C     -0.01501128     1.45046644     0.01797936
N     -0.02058601     0.00325906     0.00033863
C     -0.08408969    -0.80554074    -1.12356072
C      0.00074181    -2.11061851    -0.71628284
C      0.12930059    -2.11730232     0.70682927
C      0.11469136    -0.79932646     1.09800399
O      0.20759770    -0.18845700     2.31078320
H      1.00391660     1.85507052     0.03111746
H     -0.52803369     1.81975507    -0.87241376
H     -0.54048344     1.81216711     0.90401911
H     -0.18829670    -0.36486103    -2.10156360
H     -0.03289881    -2.97680979    -1.35893799
H      0.21375803    -2.97529548     1.35585100
H      0.22903649    -0.87139939     2.98722761
      15
Molecule        998 -1486.00831111   CN1C=CN=C1C
C      0.04217168     1.45294901     0.01197124
N     -0.00509588     0.00500284    -0.00075209
C     -0.00763501    -0.79918893    -1.12338792
C     -0.00231647    -2.08420347    -0.65663651
N      0.00756779    -2.09661655     0.71803750
C      0.00946268    -0.83115495     1.08627352
C      0.02422279    -0.34374253     2.49653777
H      1.05959722     1.82418308     0.18039423
H     -0.31238943     1.83439443    -0.94737079
H     -0.60571649     1.84763415     0.79859686
H     -0.01743026    -0.37841582    -2.11563168
H     -0.01085358    -2.99956557    -1.22872933
H      0.91215719     0.26020517     2.71898551
H     -0.85483422     0.26762761     2.73464781
H      0.02548259    -1.21212988     3.15622491
      13
Molecule        999 -1303.93016358   CN1C=CN=C1O
C     -0.02472220     1.47381964    -0.00892316
N      0.01655280     0.02580006    -0.01561635
C      0.01386291    -0.81556020    -1.12649809
C      0.06361152    -2.08330211    -0.62828924
N      0.09830480    -2.06760835     0.75678760
C      0.06848893    -0.79786748     1.06286552
O      0.08442329    -0.27317034     2.30323430
H      0.84675978     1.89091019    -0.52359407
H     -0.93249840     1.83893200    -0.49959341
H     -0.02080586     1.81820534     1.02527542
H     -0.02310051    -0.41966341    -2.12753741
H      0.07700832    -3.01314518    -1.17531112
H      0.12100607    -1.02502206     2.90735711
      15
Molecule       1000 -1485.06704691   CN1C=NC=C1C
C      0.02324957     1.44345337     0.03558411
N      0.00605756    -0.00345384     0.02740266
C     -0.03152596    -0.80880943    -1.07666244
N     -0.03844081    -2.08268684    -0.76564741
C     -0.00364271    -2.10931852     0.60878930
C      0.02451931    -0.84014153     1.13118083
C      0.06623231    -0.33807114     2.53398805
H      0.92891330     1.82679703     0.51690721
H      0.00125586     1.80270932    -0.99497085
H     -0.84752844     1.84766533     0.56209472
H     -0.05222245    -0.39545713    -2.07506086
H     -0.00055636    -3.04108715     1.15544671
H      0.96203958     0.26189556     2.73870520
H     -0.80347335     0.28289893     2.78367174
H      0.07372444    -1.18520805     3.22371549
      13
Molecule       1001 -1296.99869399   CN1C=NC=C1O
C     -0.02847232     1.45557572     0.02889119
N     -0.01646303     0.00759598     0.01247000
C     -0.15901773    -0.83053364    -1.06891922
N     -0.09931814    -2.09186711    -0.72917501
C      0.09147829    -2.10127970     0.63892471
C      0.14321984    -0.81205639     1.10053407
O      0.30665999    -0.22744552     2.31407860
H      0.91717531     1.85009755     0.41193860
H     -0.17413512     1.81394814    -0.99149414
H     -0.84092430     1.83274827     0.65681530
H     -0.30176438    -0.43974480    -2.06560968
H      0.17873376    -3.01876648     1.20045525
H      0.40543778    -0.92036389     2.97402492
      13
Molecule       1002 -1315.01323582   CN1C=CNC1=O
C     -0.00509576     1.44549245    -0.00142575
N      0.01256775     0.00171362    -0.03730529
C      0.05983441    -0.81436599    -1.16514291
C      0.06323420    -2.09705866    -0.74895566
N      0.01825532    -2.07417665     0.64182948
C     -0.01397308    -0.77219906     1.12093729
O     -0.05559133    -0.38856662     2.27631555
H      0.89925804     1.86662206    -0.45406091
H     -0.88148297     1.84592932    -0.52250363
H     -0.04862593     1.73627234     1.04968730
H      0.08601763    -0.40470138    -2.16031965
H      0.09282179    -3.01463231    -1.30977396
H      0.00952846    -2.86534888     1.25980461
      12
Molecule       1004 -1244.96498131   CN1C=COC1=O
C     -0.03396440     1.45743271     0.00954393
N     -0.04029065     0.01108595     0.00116135
C     -1.14648276    -0.83867824     0.00425153
C     -0.67157213    -2.08932283    -0.00671104
O      0.70514350    -2.06410968    -0.01657590
C      1.11500214    -0.74387688    -0.01110590
O      2.26209526    -0.38259379    -0.01787958
H      1.01035142     1.77305931     0.00252748
H     -0.53784554     1.85973940    -0.87553144
H     -0.52266762     1.84943730     0.90767388
H     -2.15741246    -0.46891288     0.01359814
H     -1.14226258    -3.05596494    -0.00929116
      12
Molecule       1005 -1320.27302019   C#CC1=CC=CN1
C      0.09814687    -1.18875882    -0.00482005
C      0.00114748     0.01307549     0.00304433
C     -0.09143367     1.41784851     0.01183130
C     -1.19140225     2.26331299     0.03101371
C     -0.71171738     3.59431798     0.03180405
C      0.66656218     3.53707156     0.01313291
N      1.03253589     2.22244197     0.00116904
H      0.17072332    -2.24773148    -0.01161383
H     -2.21962484     1.93825620     0.04295284
H     -1.30563288     4.49485998     0.04457049
H      1.40773494     4.32002807     0.00747439
H      1.97434257     1.87128373    -0.01328154
      11
Molecule       1006 -1246.55760034   C#CC1=CC=CO1
C      0.11131827    -1.17073532    -0.00555827
C      0.01741779     0.03014664     0.00254135
C     -0.10727098     1.42975508     0.01210858
C     -1.19473127     2.26167516     0.03163654
C     -0.68741441     3.59434207     0.03220003
C      0.66844246     3.47875151     0.01303645
O      1.04249612     2.17847859     0.00062229
H      0.19387650    -2.22928849    -0.01272642
H     -2.22604752     1.94788586     0.04395509
H     -1.25455968     4.51146847     0.04510071
H      1.47359859     4.19504732     0.00607288
      11
Molecule       1007 -1206.56202931   C#CC1=CN=CN1
C      0.08404637    -1.19879568    -0.00500782
C      0.00705989     0.00382950     0.00276856
C     -0.07581359     1.40760384     0.01175424
C     -1.14528189     2.28270443     0.03074425
N     -0.71636837     3.58118129     0.03240353
C      0.59828189     3.51522449     0.01474131
N      1.04029369     2.23116619     0.00172514
H      0.14141268    -2.25893813    -0.01172518
H     -2.19334006     2.02700966     0.04308948
H      1.27436097     4.35712130     0.01058463
H      1.99546248     1.91391763    -0.01261522
      10
Molecule       1008 -1133.69186471   C#CC1=CN=CO1
C      0.10794077    -1.17924273    -0.00559619
C      0.02446649     0.02191713     0.00235171
C     -0.09667683     1.41927530     0.01191390
C     -1.15441173     2.28108519     0.03122896
N     -0.69210215     3.58383911     0.03229803
C      0.59669621     3.45973005     0.01401554
O      1.04725846     2.18977932     0.00064280
H      0.18308078    -2.23865533    -0.01263136
H     -2.20564197     2.04352479     0.04423316
H      1.34357269     4.23823157     0.00823090
      11
Molecule       1009 -1205.13381776   C#CC1=NC=CN1
C      0.07411516    -1.16607297    -0.00474061
C     -0.01624519     0.03426448     0.00327726
C     -0.08321804     1.44585183     0.01210091
N     -1.17370016     2.19679843     0.03046601
C     -0.72893507     3.48987762     0.03199290
C      0.64437552     3.53535551     0.01442834
N      1.04663960     2.22617752     0.00181074
H      0.13577394    -2.22619570    -0.01161836
H     -1.41856510     4.32001350     0.04562285
H      1.34876515     4.35034301     0.00988073
H      1.99331546     1.88488373    -0.01240717
      10
Molecule       1010 -1131.85451699   C#CC1=NC=CO1
C      0.09691282    -1.15223978    -0.00490160
C      0.00458503     0.04669758     0.00278073
C     -0.09824841     1.45305905     0.01172148
N     -1.17369097     2.18833321     0.03030901
C     -0.70436955     3.48797066     0.03095169
C      0.65194576     3.47235132     0.01255892
O      1.05987780     2.17582427     0.00007843
H      0.17188325    -2.21171791    -0.01159965
H     -1.37289898     4.33375309     0.04455293
H      1.42445255     4.22179937     0.00618443
      11
Molecule       1011 -1236.66867862   N#CC1=CC=CN1
N      0.12454678    -1.13852014    -0.00479802
C      0.02563311     0.01692447     0.00265706
C     -0.07546117     1.42383714     0.01159512
C     -1.18690600     2.25234617     0.03078986
C     -0.71872359     3.58496197     0.03182263
C      0.66157591     3.53953081     0.01322218
N      1.04349527     2.23257422     0.00098619
H     -2.21117544     1.91557238     0.04256955
H     -1.32054238     4.47979181     0.04468351
H      1.39418955     4.33049940     0.00776883
H      1.99039324     1.89364172    -0.01352177
      10
Molecule       1012 -1161.18054451   N#CC1=CC=CO1
N      0.10564310    -1.12686340    -0.00470103
C      0.02458061     0.02882755     0.00265988
C     -0.10266435     1.43401062     0.01188516
C     -1.19771588     2.25328726     0.03146751
C     -0.69448625     3.58606819     0.03141604
C      0.66312598     3.47503046     0.01227668
O      1.04346422     2.17858496     0.00023882
H     -2.22715308     1.93340162     0.04399866
H     -1.26533399     4.50051063     0.04403134
H      1.46531650     4.19458177     0.00507989
      10
Molecule       1013 -1121.74722197   N#CC1=CN=CN1
N      0.10687412    -1.15254474    -0.00508123
C      0.02505355     0.00363356     0.00251551
C     -0.06436759     1.41022544     0.01162119
C     -1.14424328     2.27125888     0.03065705
N     -0.72285781     3.56858506     0.03243054
C      0.59383675     3.51264679     0.01483969
N      1.04810642     2.23530543     0.00165774
H     -2.18991697     2.00598910     0.04289212
H      1.26215503     4.36057719     0.01084698
H      2.00721472     1.92773254    -0.01267754
       9
Molecule       1014 -1046.92613043   N#CC1=CN=CO1
N      0.09776559    -1.13599905    -0.00502045
C      0.02565833     0.01984452     0.00246650
C     -0.09502958     1.42360826     0.01201083
C     -1.15910231     2.27564437     0.03119207
N     -0.69688141     3.57592385     0.03226502
C      0.59329168     3.45496461     0.01417519
O      1.04665030     2.18677711     0.00089672
H     -2.20961915     2.03437322     0.04402055
H      1.33873048     4.23475258     0.00850072
      10
Molecule       1015 -1119.70781620   N#CC1=NC=CN1
N      0.11304564    -1.12047335    -0.00509310
C      0.00637574     0.03228256     0.00279383
C     -0.06804439     1.44905727     0.01184439
N     -1.16640362     2.18293709     0.03013765
C     -0.73395622     3.47788026     0.03193356
C      0.64146402     3.53342795     0.01461087
N      1.05733790     2.23155730     0.00165490
H     -1.43030841     4.30191315     0.04559653
H      1.33812840     4.35501487     0.01037048
H      2.00865007     1.90071006    -0.01263763
       9
Molecule       1016 -1044.29623825   N#CC1=NC=CO1
N      0.09899999    -1.10861031    -0.00476182
C      0.00987019     0.04446145     0.00283888
C     -0.09400102     1.45931469     0.01208170
N     -1.17447541     2.18103009     0.03058725
C     -0.71175988     3.48192196     0.03152567
C      0.64649151     3.47013419     0.01321173
O      1.05979317     2.17647796     0.00039485
H     -1.38453014     4.32399739     0.04522870
H      1.41752789     4.22113546     0.00698783
      12
Molecule       1017 -1319.28030021   C#CC1=CNC=C1
C      0.01893395    -1.21010050    -0.00405790
C     -0.00242672    -0.00530827     0.00289648
C     -0.00955563     1.40904224     0.01082880
C     -1.13007450     2.22371582     0.03013331
N     -0.70452186     3.52072997     0.03170839
C      0.66925562     3.56732654     0.01383508
C      1.13175051     2.27724009     0.00058421
H      0.03373873    -2.27114336    -0.01012829
H     -2.17676099     1.96889813     0.04252623
H     -1.30952432     4.32285731     0.04411165
H      1.19332322     4.50910210     0.01215643
H      2.16300852     1.96312398    -0.01476397
      11
Molecule       1018 -1205.05726161   C#CC1=CNC=N1
C      0.04139618    -1.18885003    -0.00422455
C      0.01312545     0.01449951     0.00265594
C     -0.03355100     1.42945012     0.01092000
C     -1.15871952     2.22542652     0.03051919
N     -0.69315436     3.51511552     0.03113643
C      0.67173206     3.45498917     0.01224142
N      1.10600239     2.22093537    -0.00033160
H      0.07446234    -2.24981614    -0.01040449
H     -2.20854449     1.98753969     0.04352062
H     -1.25733000     4.34830258     0.04331424
H      1.28654849     4.34261470     0.00865916
      11
Molecule       1019 -1245.69163727   C#CC1=COC=C1
C      0.02540347    -1.19923886    -0.00387608
C      0.00286505     0.00455071     0.00287654
C     -0.00140473     1.41816603     0.01056961
C     -1.09439276     2.24117041     0.02943515
O     -0.71631566     3.53899967     0.03143148
C      0.64564653     3.56061738     0.01361309
C      1.14189491     2.30085579     0.00031569
H      0.03835964    -2.26073453    -0.00972041
H     -2.15383422     2.04873254     0.04235923
H      1.09677186     4.53867922     0.01294018
H      2.17848600     2.00610021    -0.01490544
      10
Molecule       1020 -1132.39041008   C#CC1=COC=N1
C      0.04456240    -1.18720574    -0.00467681
C      0.01366279     0.01537123     0.00252293
C     -0.03511050     1.42786573     0.01113559
C     -1.13034119     2.23786664     0.03041587
O     -0.70552132     3.52961503     0.03199299
C      0.64735959     3.43852774     0.01329957
N      1.11042797     2.23626646     0.00027469
H      0.07879930    -2.24851357    -0.01112791
H     -2.19244016     2.06818944     0.04373541
H      1.19450621     4.36799797     0.01118428
      11
Molecule       1021 -1237.33572118   N#CC1=CNC=C1
N      0.01892344    -1.15103968    -0.00382913
C      0.00504323     0.00753424     0.00282365
C     -0.00163942     1.42377274     0.01075921
C     -1.12864524     2.22845816     0.03015899
N     -0.70547437     3.52173939     0.03166130
C      0.66927354     3.57463743     0.01380696
C      1.13959096     2.28829227     0.00047391
H     -2.17353229     1.96706451     0.04254268
H     -1.31347483     4.32244459     0.04414699
H      1.18902238     4.51849373     0.01215769
H      2.17134074     1.97714324    -0.01488875
      10
Molecule       1022 -1121.68321601   N#CC1=CNC=N1
N      0.02816119    -1.14094781    -0.00391207
C      0.01710168     0.01644860     0.00252580
C     -0.02860770     1.43617068     0.01103281
C     -1.15970835     2.22174267     0.03068123
N     -0.69607364     3.50814076     0.03155615
C      0.67075576     3.45359708     0.01276926
N      1.10901971     2.22144379     0.00003584
H     -2.20815027     1.97775487     0.04349332
H     -1.26312492     4.34016171     0.04383170
H      1.28288062     4.34268349     0.00942530
      10
Molecule       1023 -1162.01513211   N#CC1=COC=C1
N      0.00086974    -1.15241626    -0.00305241
C     -0.00589675     0.00536029     0.00292747
C     -0.00108800     1.42197588     0.01056033
C     -1.09788986     2.23899790     0.02946552
O     -0.71734944     3.53002474     0.03143732
C      0.64625379     3.55465481     0.01357791
C      1.14507628     2.29618052     0.00012451
H     -2.15674144     2.04300606     0.04238237
H      1.09523854     4.53335734     0.01296027
H      2.18103603     2.00036695    -0.01519073
       9
Molecule       1024 -1047.17274166   N#CC1=COC=N1
N      0.02344582    -1.14059351    -0.00363601
C      0.01114984     0.01615457     0.00271635
C     -0.03271737     1.43461339     0.01091970
C     -1.13308274     2.23627660     0.03031819
O     -0.70793521     3.52204794     0.03135552
C      0.64773429     3.43601357     0.01235193
N      1.11188872     2.23408048    -0.00036975
H     -2.19447168     2.06078642     0.04390685
H      1.19265844     4.36640695     0.00990148
      12
Molecule       1025 -1296.83240398   O=CC1=CC=CN1
O     -0.17802103    -0.01156850     0.00007297
C     -0.02658210     1.19180951     0.00795090
C      1.25069987     1.87356885    -0.00099920
C      2.55071940     1.38274347    -0.01962313
C      3.42513878     2.48600967    -0.02053814
C      2.64424666     3.63175745    -0.00253029
N      1.33994025     3.25291306     0.00884233
H     -0.90700533     1.88030152     0.02336062
H      2.80660426     0.33504838    -0.03091646
H      4.50374175     2.46205976    -0.03282070
H      2.92323360     4.67369374     0.00274063
H      0.55090796     3.87751854     0.02266301
      11
Molecule       1026 -1222.48696462   O=CC1=CC=CO1
O     -0.01716987    -0.06042521    -0.00046723
C     -0.00176558     1.14946410     0.00901747
C      1.18864370     1.98359863     0.00249297
C      1.32896470     3.34854313     0.01170761
C      2.72585854     3.61205146    -0.00169894
C      3.33006592     2.38735993    -0.01781960
O      2.42050154     1.39489394    -0.01558012
H     -0.93731214     1.75109529     0.02378695
H      0.52335808     4.06662897     0.02619269
H      3.21787351     4.57147529     0.00033732
H      4.36278881     2.07731345    -0.03157632
      11
Molecule       1027 -1181.49302603   O=CC1=CN=CN1
O     -0.16201654    -0.02197825    -0.00061618
C     -0.03672455     1.18278561     0.00768811
C      1.23615235     1.88042308    -0.00076739
C      2.54556897     1.43267484    -0.01860531
N      3.42001408     2.47702374    -0.02017691
C      2.66464703     3.56269006    -0.00359980
N      1.34554799     3.26271059     0.00935408
H     -0.92811773     1.85410891     0.02275895
H      2.87707721     0.40588235    -0.03033786
H      3.02738796     4.57989692     0.00023206
H      0.58039298     3.91789500     0.02329318
      10
Molecule       1028 -1108.45719893   O=CC1=CN=CO1
O     -0.01894812    -0.07085333    -0.00064717
C     -0.01274709     1.13768455     0.00887006
C      1.17945872     1.97279761     0.00233922
C      1.36306390     3.32651687     0.01087683
N      2.71223804     3.61138417    -0.00150175
C      3.27295426     2.43888127    -0.01686986
O      2.42563243     1.39859214    -0.01574552
H     -0.94931104     1.73528280     0.02355080
H      0.61572089     4.10494345     0.02509596
H      4.32722598     2.20862242    -0.03013762
      11
Molecule       1029 -1178.92274724   O=CC1=NC=CN1
O     -0.13543661     0.00979902    -0.00065363
C      0.01880843     1.20579899     0.00708566
C      1.30633776     1.90158332    -0.00179683
N      2.52433084     1.38158403    -0.01906780
C      3.37750598     2.44014261    -0.02050978
C      2.67899177     3.63221748    -0.00395590
N      1.36406672     3.27528240     0.00817850
H     -0.85297786     1.90444663     0.02192845
H      4.44864250     2.30501447    -0.03336607
H      2.99540200     4.66228303     0.00023015
H      0.57660627     3.90363581     0.02185987
      10
Molecule       1030 -1105.74071044   O=CC1=NC=CO1
O     -0.13363639     0.02368007    -0.00096602
C      0.02304001     1.21805798     0.00633241
C      1.33790300     1.88025973    -0.00280870
N      2.53674976     1.37387164    -0.02015407
C      3.37490291     2.46507466    -0.02031190
C      2.62586385     3.60254374    -0.00332426
O      1.32111172     3.24577332     0.00768343
H     -0.82234898     1.93677605     0.02173128
H      4.44843365     2.36258774    -0.03263974
H      2.84301018     4.65719059     0.00265857
      12
Molecule       1031 -1296.22685734   O=CC1=CNC=C1
O     -0.05855988    -0.02372995    -0.00075070
C      0.00613541     1.18814827     0.00769091
C      1.24099295     1.96178874    -0.00037977
C      2.52346888     1.43363767    -0.01889055
N      3.39678595     2.47307968    -0.02098908
C      2.71400052     3.67278305    -0.00394139
C      1.37493440     3.38657002     0.00897955
H     -0.91994598     1.80717750     0.02288002
H      2.84874982     0.40657625    -0.03040301
H      4.39856627     2.38233666    -0.03313796
H      3.24494043     4.61069149    -0.00274742
H      0.56912041     4.10469108     0.02358735
      11
Molecule       1032 -1180.13446803   O=CC1=CNC=N1
O     -0.07214722    -0.02590700    -0.00103367
C      0.01970424     1.17792154     0.00786780
C      1.26640646     1.94538555     0.00099247
C      1.35578291     3.32278102     0.01142401
N      2.69278502     3.60018397    -0.00078307
C      3.35595274     2.39751557    -0.01731025
N      2.53169706     1.38648608    -0.01692143
H     -0.88784435     1.82661917     0.02273805
H      0.60603038     4.09698804     0.02569013
H      3.11113533     4.51615889     0.00212010
H      4.43469060     2.34152113    -0.02915273
      11
Molecule       1033 -1220.84100728   O=CC1=COC=C1
O     -0.04266678    -0.03008776    -0.00137725
C      0.00117456     1.18009199     0.00752859
C      1.23567332     1.96710970    -0.00027902
C      2.51101099     1.46875320    -0.01825524
O      3.41001798     2.46915602    -0.02113468
C      2.71044889     3.64454831    -0.00405447
C      1.37887002     3.40002425     0.00920399
H     -0.93088869     1.78748457     0.02253927
H      2.89998604     0.46445910    -0.03025617
H      3.30903608     4.53975758    -0.00400633
H      0.58727687     4.13307057     0.02380274
      10
Molecule       1034 -1106.39645783   O=CC1=COC=N1
O     -0.06164865    -0.02879182    -0.00053621
C      0.01154560     1.17477378     0.00828527
C      1.25915842     1.94738341     0.00092410
C      1.37942764     3.30550977     0.01033934
O      2.69672660     3.61736108    -0.00124448
C      3.32561853     2.40617466    -0.01780364
N      2.53874786     1.38941965    -0.01729358
H     -0.89963286     1.81449465     0.02310204
H      0.68292630     4.12699942     0.02431903
H      4.40399895     2.42805266    -0.02923698
      12
Molecule       1035 -1298.87306477   O=CN1C=CC=C1
O     -0.08860510    -0.03614578    -0.00076672
C     -0.02290332     1.16450591     0.00839725
N      1.16627777     1.88427528     0.00046105
C      2.44462572     1.34005930    -0.01819436
C      3.33527803     2.37245129    -0.02030086
C      2.58717835     3.59944114    -0.00237125
C      1.26454320     3.27248791     0.01001542
H     -0.90256641     1.83314167     0.02283713
H      2.56473958     0.27040523    -0.02778901
H      4.41033677     2.27750073    -0.03317684
H      2.99205290     4.59971444     0.00078129
H      0.37450271     3.88076502     0.02473923
      11
Molecule       1036 -1182.94508294   O=CN1C=CN=C1
O     -0.07273017    -0.04313946     0.00030322
C     -0.03454312     1.15635725     0.00916004
N      1.14951254     1.89724020     0.00241443
C      1.27001173     3.28508402     0.01185028
C      2.60641803     3.53265873    -0.00036087
N      3.32878996     2.34555141    -0.01712026
C      2.44034341     1.39454480    -0.01498830
H     -0.92648903     1.80754702     0.02350364
H      0.40415159     3.92576660     0.02591010
H      3.10614042     4.48890376     0.00170547
H      2.62037631     0.33148049    -0.02504476
      13
Molecule       1037 -1286.61090224   CN=C1NC=CO1
C     -0.02198307     1.41792513     0.00946907
N      0.02337235    -0.03420319     0.00403364
C     -1.07376783    -0.65759792     0.00998871
N     -1.25405257    -2.02777297     0.00629666
C     -2.61296952    -2.32378425     0.01739335
C     -3.26146490    -1.15479407     0.02567066
O     -2.34880651    -0.11287507     0.02119577
H      1.00032704     1.80485317     0.00055542
H     -0.54474891     1.82661056    -0.86744735
H     -0.52681676     1.82030927     0.89972198
H     -0.48491853    -2.67158070     0.00295643
H     -2.98625251    -3.33308941     0.01736525
H     -4.30297399    -0.88873601     0.03426165
      12
Molecule       1038 -1216.28779857   CN=C1OC=CO1
C      0.04657673     1.42916250     0.05910526
N      0.24942021    -0.00728680     0.08838793
C      0.66483537    -0.59650426    -0.93071388
O      0.98449266    -0.06535058    -2.16649642
C      1.39542512    -1.12171480    -2.95742518
C      1.33207360    -2.24120728    -2.24730568
O      0.87994733    -1.95028977    -0.97742566
H      0.66056618     1.89682014     0.83710270
H      0.28631504     1.90078618    -0.90154995
H     -0.99846838     1.65164800     0.30271626
H      1.68792263    -0.89829890    -3.96775992
H      1.55434399    -3.27030676    -2.46516577
      16
Molecule       1039 -1598.96252557   CCC1=CC=CN1
C      0.03391661     1.53257835    -0.23019492
C     -0.02738508     0.03517751     0.12330824
C     -1.41443470    -0.52592101     0.15485925
C     -2.20124711    -0.94421867     1.20653935
C     -3.45376541    -1.36908376     0.67927401
C     -3.40058071    -1.20004142    -0.68306644
N     -2.16304268    -0.68775089    -0.98964289
H      1.06783906     1.89244188    -0.23488791
H     -0.39105418     1.72738343    -1.22074328
H     -0.53403131     2.12465201     0.49344840
H      0.59422225    -0.52783509    -0.58725700
H      0.42196442    -0.12426497     1.10861817
H     -1.90295465    -0.94419978     2.24444020
H     -4.29282241    -1.75719561     1.23611016
H     -4.12615624    -1.39960102    -1.45519414
H     -1.84301240    -0.47333407    -1.91799769
      15
Molecule       1040 -1528.68523010   CCC1=CC=CO1
C     -0.00239346     1.55706306     0.20629382
C     -0.03908714     0.04930660    -0.09790599
C     -1.41901656    -0.50839157    -0.17117289
C     -2.15210336    -1.08079105    -1.16516755
C     -3.43136173    -1.40316714    -0.60160482
C     -3.37979703    -1.00123738     0.69291598
O     -2.16470220    -0.45499751     0.97300285
H      1.02987505     1.91416028     0.27044504
H     -0.51453487     2.12564832    -0.57581960
H     -0.49776367     1.77154518     1.15712411
H      0.45495079    -0.15455885    -1.05326914
H      0.53234742    -0.48734929     0.67083429
H     -1.82141895    -1.25460614    -2.17745655
H     -4.26827169    -1.87006272    -1.09680047
H     -4.07986311    -1.02804635     1.51149302
      14
Molecule       1041 -1416.80782189   CCC1=CN=CO1
C      0.12086719     1.57532563    -0.07045127
C     -0.05606318     0.05332434     0.06878044
C      0.58436086    -0.50925483     1.28757408
C      0.14577822    -1.14217923     2.40382866
N      1.22343387    -1.44033378     3.23258908
C      2.24359061    -0.98054438     2.58942681
O      1.95036712    -0.39992627     1.40183592
H      1.18081338     1.84091553    -0.10875360
H     -0.35453282     1.93514082    -0.98748630
H     -0.32823146     2.09989937     0.77805850
H     -1.12011464    -0.20147690     0.10616546
H      0.35315696    -0.44303439    -0.82058408
H     -0.86494723    -1.40695195     2.67150479
H      3.28369929    -1.00133658     2.87467041
      15
Molecule       1042 -1487.77726030   CCC1=NC=CN1
C      0.05745706     1.45202398    -0.36022586
C     -0.05594767     0.04171123     0.24643784
C     -1.44174705    -0.51834635     0.18892518
N     -2.31969297    -0.51590723     1.17023898
C     -3.46058747    -1.09062783     0.65733549
C     -3.27544053    -1.44654646    -0.65032058
N     -1.97959202    -1.07424754    -0.94033382
H      1.08151854     1.82883732    -0.27762349
H     -0.21726830     1.45505621    -1.42034460
H     -0.60808904     2.14711214     0.15916366
H      0.64273212    -0.63539641    -0.26146648
H      0.23429421     0.06866898     1.29983424
H     -4.34615319    -1.21838139     1.26117808
H     -3.91142508    -1.91880945    -1.38031841
H     -1.51191026    -1.20025749    -1.82216020
      14
Molecule       1043 -1417.87458798   CCC1=NC=CO1
C     -0.01414578     1.51657702     0.20745225
C     -0.05071929     0.00876507    -0.09460704
C     -1.43161642    -0.54956448    -0.12670552
N     -2.07396221    -1.06893827    -1.12618021
C     -3.31697512    -1.41270388    -0.60619866
C     -3.35846500    -1.07468096     0.70149559
O     -2.15272127    -0.51727215     1.02763567
H      1.01868377     1.87519701     0.23253716
H     -0.55362744     2.08135496    -0.55845714
H     -0.47407974     1.73229346     1.17567966
H      0.39845132    -0.20185942    -1.06792006
H      0.53569665    -0.52927178     0.66020601
H     -4.07947661    -1.87476000    -1.21273623
H     -4.08637802    -1.14584156     1.49095542
      15
Molecule       1044 -1472.02551761   CNC1=CC=CN1
C      0.27471816     1.07128808     0.53580008
N     -0.11675022     0.12993716    -0.52168097
C     -1.32766286    -0.55649648    -0.30459060
C     -2.63135292    -0.31362026    -0.68382865
C     -3.42645341    -1.38961283    -0.19370673
C     -2.59115382    -2.24875787     0.47916344
N     -1.31883135    -1.73503969     0.40399628
H      1.23032937     1.53268541     0.26919681
H     -0.46554396     1.86575280     0.71688141
H      0.41561703     0.52612717     1.47359736
H     -0.15033449     0.60685638    -1.41406416
H     -2.97295039     0.54477696    -1.24256751
H     -4.49217314    -1.51099185    -0.31383454
H     -2.78895036    -3.17110611     1.00063402
H     -0.47744516    -2.17795613     0.73027961
      14
Molecule       1045 -1402.97563066   CNC1=CC=CO1
C     -0.11339986     1.43334288     0.13286491
N     -0.05279012     0.04359300    -0.31137483
C     -1.15759389    -0.76537000    -0.11688988
C     -1.30587544    -2.10076169     0.13089880
C     -2.72201162    -2.34278115     0.11441754
C     -3.31939580    -1.15254052    -0.12592039
O     -2.36528075    -0.17113782    -0.27293408
H      0.82059815     1.92804232    -0.14328294
H     -0.93252133     1.94151240    -0.37915166
H     -0.26628690     1.54337515     1.21726027
H      0.79690968    -0.42681565    -0.03512160
H     -0.51711884    -2.81511877     0.30347265
H     -3.22012856    -3.28693582     0.27180379
H     -4.33921236    -0.82013264    -0.21135317
      13
Molecule       1046 -1290.71544167   CNC1=CN=CO1
C     -0.06920129     1.44209056     0.13586278
N      0.32152466     0.05636953    -0.11906773
C      0.70530659    -0.73118164     0.94490440
C      0.56241777    -2.04598060     1.27225053
N      1.27897220    -2.29699150     2.44066850
C      1.78949372    -1.16077285     2.76058989
O      1.48956700    -0.14481408     1.89333370
H      0.76100269     1.96953762     0.60896753
H     -0.27941491     1.92543285    -0.82064922
H     -0.95311593     1.53618088     0.78398719
H     -0.31916787    -0.43477848    -0.72610051
H      0.00956985    -2.81667738     0.76104658
H      2.39958475    -0.89907783     3.60937068
      13
Molecule       1047 -1296.57324257   CNC1=NC=CO1
C      0.02179084     1.41015837    -0.05103415
N     -0.04195880    -0.02872831     0.14796581
C     -1.25244510    -0.64905154     0.06050438
N     -2.43519441    -0.10920233     0.07732832
C     -3.29341785    -1.20800393     0.03122969
C     -2.57858772    -2.34874055    -0.02142176
O     -1.23716764    -2.00163582    -0.00344290
H      1.02552213     1.75635329     0.20433259
H     -0.21369208     1.71288617    -1.08044631
H     -0.69833525     1.89131747     0.61322492
H      0.72989163    -0.57243922    -0.20570950
H     -4.36496895    -1.08443544     0.03487684
H     -2.79694594    -3.40007233    -0.07546439
      14
Molecule       1048 -1402.46985803   COC1=CC=CN1
C     -0.03642556     1.41218423     0.01009482
O      0.00813915     0.00100093     0.00320736
C     -1.17481329    -0.65975265     0.01119842
C     -1.37077019    -2.01954032     0.00954044
C     -2.78227881    -2.22871786     0.01998448
C     -3.39574178    -1.00363474     0.02763465
N     -2.39997376    -0.03971324     0.02217165
H      0.99931141     1.75461408     0.00327540
H     -0.54551700     1.80857782    -0.88031281
H     -0.53113543     1.80025081     0.91217796
H     -0.58989081    -2.76208708     0.00175345
H     -3.28422575    -3.18410972     0.02168151
H     -4.43446430    -0.71869870     0.03651014
H     -2.55630231     0.95126817     0.02554031
      13
Molecule       1049 -1334.80927704   COC1=CC=CO1
C     -0.11278343     1.41574802     0.01131755
O     -0.01501961    -0.00662090     0.00176026
C     -1.15793182    -0.69940790     0.01048421
C     -1.36930366    -2.04393601     0.00964725
C     -2.79745042    -2.19870495     0.02102324
C     -3.33191740    -0.95434039     0.02762793
O     -2.32424626    -0.01389208     0.02131588
H      0.91436553     1.78143444     0.00335839
H     -0.64520811     1.78277672    -0.87218767
H     -0.62759057     1.77198054     0.90958109
H     -0.61262706    -2.80972119     0.00209782
H     -3.34641932    -3.12759863     0.02382420
H     -4.33188792    -0.55769498     0.03670141
      13
Molecule       1050 -1292.42603249   COC1=CN=CN1
C      0.07281217     0.91305001     0.59013905
O      0.05125195     0.93293395    -0.82988848
C      0.69409953    -0.09892011    -1.40916101
C      1.38495470    -1.19711415    -0.96336526
N      1.83692506    -1.93002486    -2.04723881
C      1.42860404    -1.28923826    -3.11020106
N      0.72228894    -0.15868721    -2.78022620
H     -0.41072330     0.00711881     0.97611649
H      1.10228902     0.95754999     0.96646683
H     -0.47854039     1.79375925     0.92099306
H      1.58345182    -1.50259634     0.05060954
H      1.60125485    -1.57569571    -4.13644033
H      0.29835162     0.51301363    -3.39783497
      12
Molecule       1051 -1221.61723649   COC1=CN=CO1
C      0.05011119     1.40401432    -0.01899497
O     -0.30618329     0.03829729    -0.26335063
C      0.45435777    -0.62770127    -1.12890798
C      0.86440086    -1.91863430    -1.18568945
N      1.56761118    -2.10765079    -2.37344348
C      1.55552478    -0.95496576    -2.94791972
O      0.88855369     0.01445245    -2.25635760
H      1.08040230     1.47618848     0.34693748
H     -0.05920123     2.00633634    -0.92510434
H     -0.63998136     1.75903566     0.74662338
H      0.70232539    -2.70869505    -0.47270348
H      2.00553500    -0.65519546    -3.88052363
      13
Molecule       1052 -1298.56684015   COC1=NC=CN1
C     -0.00107215     1.37534451     0.00828088
O     -0.02295557    -0.05330531     0.00309423
C     -1.24824413    -0.59240301     0.01045395
N     -2.40192743     0.02141546     0.02157978
C     -3.33885671    -1.00169662     0.02488767
C     -2.73109883    -2.22145333     0.01574589
N     -1.36804414    -1.94694352     0.00626444
H      1.05288781     1.65518008     0.00115465
H     -0.50937622     1.77334136    -0.87470470
H     -0.49558696     1.76668012     0.90201056
H     -4.39590139    -0.78571518     0.03377335
H     -3.10707528    -3.23023653     0.01490391
H     -0.60802283    -2.60479636    -0.00211742
      12
Molecule       1053 -1227.89735126   COC1=NC=CO1
C     -0.02611932     1.36473844     0.03139646
O      0.02794775    -0.06475075    -0.04253092
C      0.63996552    -0.53873697    -1.11493421
N      1.19219921     0.09788580    -2.09866340
C      1.66448671    -0.93218682    -2.91574741
C      1.36095718    -2.12446150    -2.36442720
O      0.68872107    -1.88080075    -1.18129225
H      0.98283020     1.78558191     0.05169102
H     -0.56334331     1.77269486    -0.82906965
H     -0.55514012     1.59040389     0.95697131
H      2.18541965    -0.72628960    -3.83711709
H      1.51460740    -3.15719992    -2.62102005
      13
Molecule       1054 -1293.81282841   NCC1=NC=CO1
N      0.31382125     1.21341478    -0.54178321
C     -0.15512362     0.26470769     0.45726683
C     -1.48821434    -0.36289058     0.15687536
N     -2.25496121    -0.16292548    -0.86754139
C     -3.35452622    -0.98853350    -0.64771834
C     -3.18378709    -1.65040917     0.51748121
O     -1.98485754    -1.25865172     1.04987016
H      0.35097504     0.74706956    -1.44451878
H     -0.38776732     1.94001839    -0.65844603
H      0.59034084    -0.53156774     0.57777897
H     -0.21266233     0.76513174     1.43223230
H     -4.17669572    -1.03938489    -1.34335864
H     -3.75077191    -2.37189895     1.07976036
      14
Molecule       1055 -1409.87823482   OCC1=CC=CN1
O      0.53035954     0.08911225     0.99472017
C     -0.13511636     0.29839542    -0.25197622
C     -1.50998653    -0.26793418    -0.14385211
C     -2.71437980     0.11522803    -0.69175417
C     -3.68756882    -0.84728125    -0.30078892
C     -3.04839451    -1.78264090     0.47989585
N     -1.72580399    -1.42918048     0.55401419
H      1.46376520     0.28433196     0.86887665
H     -0.20302289     1.36634402    -0.50578792
H      0.43016451    -0.19209295    -1.06267071
H     -2.87540710     0.98531616    -1.31051497
H     -4.73545651    -0.84789488    -0.55869524
H     -3.42138296    -2.65340629     0.99473716
H     -1.02148672    -1.85670638     1.13057111
      13
Molecule       1056 -1338.15453002   OCC1=CC=CO1
O      0.30530546     1.07207806    -0.62548827
C     -0.00001519    -0.00623050     0.23971705
C     -1.39948951    -0.49731836     0.04483927
C     -2.26631376    -0.42404811    -1.00186267
C     -3.46857642    -1.07987525    -0.57519633
C     -3.23773266    -1.49974731     0.69433545
O     -1.98271161    -1.14776698     1.09058187
H     -0.35530436     1.75679703    -0.47382317
H      0.73016660    -0.78907786    -0.00003249
H      0.14585084     0.24821311     1.30142468
H     -2.06571797     0.03016136    -1.95888906
H     -4.37719321    -1.21551863    -1.14056269
H     -3.82539941    -2.03089538     1.42451426
      13
Molecule       1057 -1294.08140246   OCC1=CN=CN1
O      0.04921897     1.35224267     0.38054534
C      0.01447342     0.00101745    -0.04468556
C     -1.40664540    -0.45657325    -0.01501236
C     -2.59478252     0.22011201    -0.11351586
N     -3.66177197    -0.64980740    -0.05645690
C     -3.13036591    -1.84120456     0.07250365
N     -1.76571030    -1.78374497     0.10542816
H      0.90148442     1.72043135     0.13020000
H      0.42995355    -0.09924765    -1.06193474
H      0.62783427    -0.64470922     0.60923142
H     -2.73315802     1.28490907    -0.20991111
H     -3.66726589    -2.77515978     0.14719956
H     -1.13789620    -2.56258274     0.21577563
      12
Molecule       1058 -1225.64898483   OCC1=CN=CO1
O      0.32899187     1.04040380    -0.65070191
C      0.01132843    -0.00759229     0.24355470
C     -1.39506460    -0.47813554     0.05941108
C     -2.31445712    -0.34867252    -0.92869016
N     -3.49109531    -0.99035904    -0.55116767
C     -3.22677185    -1.46627963     0.61861353
O     -1.97627657    -1.19773812     1.07018818
H     -0.27630510     1.76869975    -0.47330110
H      0.72336000    -0.81225742     0.02394055
H      0.16598513     0.27229528     1.29751427
H     -2.21460336     0.14963128    -1.87882636
H     -3.86369562    -2.04011988     1.27311066
      13
Molecule       1059 -1298.71116733   OCC1=NC=CN1
O     -0.11079152     1.40042078     0.26856850
C     -0.00837546     0.00799548    -0.01039695
C     -1.38981823    -0.56328733     0.03693726
N     -1.71171049    -1.83371677     0.13635495
C     -3.08824119    -1.86100493     0.09794068
C     -3.59455530    -0.59370294    -0.02045604
N     -2.49098938     0.22919413    -0.06566824
H      0.73535193     1.81050854     0.07075006
H      0.43405608    -0.16229021    -1.00458336
H      0.62094594    -0.51757540     0.72096180
H     -3.63326550    -2.79043169     0.16259930
H     -4.59871712    -0.20710021    -0.06693778
H     -2.46253947     1.23415212    -0.10871575
      12
Molecule       1060 -1227.97641745   OCC1=NC=CO1
O      0.33160487     0.99648524    -0.68905806
C     -0.00488565     0.07564424     0.31676635
C     -1.40209449    -0.42466960     0.13289323
N     -2.21050845    -0.07301361    -0.81492583
C     -3.37384925    -0.79588783    -0.56614033
C     -3.18972070    -1.55252782     0.53766946
O     -1.91807563    -1.32173769     0.99975705
H     -0.44266946     1.07889336    -1.26263994
H      0.68893928    -0.77955439     0.30707347
H      0.08461813     0.53886799     1.31187605
H     -4.24331194    -0.71309162    -1.19789329
H     -3.78523495    -2.25214451     1.09749352
      16
Molecule       1061 -1597.73260701   CCC1=CNC=C1
C      0.04691134     1.55416958    -0.14502365
C     -0.01553195     0.03962521     0.11621555
C     -1.40993900    -0.51777380     0.07115961
C     -2.14271015    -0.98160841     1.14153020
N     -3.37300461    -1.38298698     0.68147561
C     -3.44439178    -1.18641317    -0.67347863
C     -2.24562710    -0.65131249    -1.08042643
H      1.07932170     1.91841151    -0.11453286
H     -0.36903241     1.80106838    -1.12704162
H     -0.53208214     2.10247173     0.60486270
H      0.61409120    -0.47401034    -0.62214495
H      0.42833034    -0.17687267     1.09515257
H     -1.88598983    -1.05931996     2.18645712
H     -4.10399066    -1.77225606     1.24947699
H     -4.33249389    -1.44575623    -1.22722336
H     -1.98602810    -0.38512977    -2.09444083
      15
Molecule       1062 -1487.00918871   CCC1=CNC=N1
C     -0.17814457     1.55937311     0.05322032
C      0.06955655     0.04398555    -0.01099861
C      0.71293582    -0.49294928     1.23031966
C      0.21651740    -1.39580207     2.13575066
N      1.19727562    -1.53954076     3.09543645
C      2.23015303    -0.72863943     2.73463984
N      1.97449777    -0.08489434     1.62073616
H      0.75997197     2.08807909     0.24167902
H     -0.60170487     1.92856735    -0.88621087
H     -0.87226713     1.80891273     0.86234841
H     -0.87464038    -0.48476252    -0.18448209
H      0.71453646    -0.17543344    -0.87103168
H     -0.71380647    -1.93690760     2.18661896
H      1.15637190    -2.13501047     3.90492833
H      3.13502281    -0.65340463     3.31952811
      15
Molecule       1063 -1525.91163824   CCC1=COC=C1
C      0.10586407     1.55031443     0.14892483
C     -0.10218144     0.04348860    -0.07697065
C      0.65248247    -0.48960442    -1.25947617
C      0.13386300    -0.97899890    -2.41800866
O      1.11876697    -1.36144112    -3.27693048
C      2.29770968    -1.11004485    -2.65110066
C      2.08108357    -0.57890771    -1.42147034
H      1.16314445     1.78343178     0.31051935
H     -0.23032262     2.12461567    -0.71978723
H     -0.45224173     1.89539783     1.02501102
H      0.20127562    -0.49900768     0.82771273
H     -1.17043898    -0.16134466    -0.21061003
H     -0.87509414    -1.11990298    -2.77047048
H      3.18529219    -1.36447425    -3.20673608
H      2.83624358    -0.28700322    -0.70752316
      14
Molecule       1064 -1415.62433903   CCC1=COC=N1
C     -0.76830505     1.10783390     0.05398002
C      0.56862270     0.37018757    -0.05378454
C      0.98568976    -0.31825259     1.20622986
C      0.37229338    -0.39330258     2.41358804
O      1.15494185    -1.14323935     3.25245366
C      2.21602601    -1.48491033     2.49059490
N      2.18289901    -1.03584355     1.28106497
H     -0.73280553     1.88412864     0.82544928
H     -1.02083871     1.59051889    -0.89389333
H     -1.58240237     0.42030342     0.30623338
H      0.52437748    -0.37416313    -0.85888328
H      1.36205934     1.06904935    -0.34738497
H     -0.54357618    -0.01224304     2.82906215
H      2.97533698    -2.09024059     2.96073805
      15
Molecule       1065 -1471.26623115   CNC1=CNC=C1
C     -0.01092273     1.42326573    -0.04582224
N      0.03191783    -0.00966848     0.17390149
C     -1.17781783    -0.70819539     0.06813115
C     -2.45455262    -0.17990930     0.05505828
N     -3.34019604    -1.24049683     0.00455400
C     -2.65235869    -2.41905458    -0.02868716
C     -1.30822093    -2.12928416     0.01268151
H      1.00413855     1.82681230    -0.00965910
H     -0.47193597     1.71224835    -1.00611147
H     -0.58710904     1.90107152     0.75508190
H      0.77261301    -0.45698688    -0.34783659
H     -2.80434123     0.83754734     0.08462872
H     -4.33947733    -1.15151528    -0.01441010
H     -3.16646450    -3.36562662    -0.07543027
H     -0.50066194    -2.84573758     0.01221395
      14
Molecule       1066 -1362.91228861   CNC1=CNC=N1
C      0.05626452     1.39343483     0.10957008
N     -0.18355815    -0.01617573    -0.12154033
C      0.53771426    -0.64402954    -1.12588971
C      1.18425196    -0.09583280    -2.21181244
N      1.68230892    -1.18921192    -2.91001374
C      1.33297815    -2.30268026    -2.22309647
N      0.64228894    -2.01532516    -1.14045969
H      1.11733576     1.63924706     0.28374997
H     -0.28237969     1.97591435    -0.75549073
H     -0.52556869     1.72217509     0.97377237
H     -0.21809836    -0.58311536     0.71350910
H      1.32893564     0.91377293    -2.55223623
H      2.21302621    -1.15315972    -3.76286625
H      1.60535753    -3.29514244    -2.54953471
      14
Molecule       1067 -1399.96609525   CNC1=COC=C1
C      0.01781039     1.42903803     0.03630343
N     -0.15569519    -0.00901878    -0.05706576
C      0.55126870    -0.67236183    -1.05690827
C      1.19989667    -0.14130372    -2.13669275
O      1.71092040    -1.14464799    -2.92112182
C      1.39329003    -2.31266663    -2.32134537
C      0.68522439    -2.10004867    -1.18311015
H      1.07096764     1.73949460     0.13781538
H     -0.38526530     1.90504013    -0.86473610
H     -0.54448595     1.80721088     0.89312274
H     -0.09249409    -0.47461206     0.83699434
H      1.37030558     0.86107145    -2.48665157
H      1.73441903    -3.20614521    -2.81845024
H      0.29425190    -2.85006886    -0.51282986
      13
Molecule       1068 -1292.05831194   CNC1=COC=N1
C      0.03180445     1.40489416    -0.07723750
N     -0.16224499    -0.01803653     0.11905431
C      0.57404902    -0.64781070     1.09915066
C      1.25140456    -0.14274341     2.16899104
O      1.76551188    -1.21695354     2.87163958
C      1.37660873    -2.29046438     2.16990225
N      0.67219459    -2.03469623     1.11453729
H      1.08000491     1.68068066    -0.27619479
H     -0.58477585     1.74100467    -0.91342734
H     -0.29508694     1.94938039     0.81607399
H     -0.22466939    -0.56951431    -0.72404622
H      1.45119307     0.83428575     2.56690663
H      1.68183705    -3.25618222     2.54172619
      14
Molecule       1069 -1403.67091115   COC1=CNC=C1
C      0.01406672     1.39078643     0.00798106
O      0.02437378    -0.02116470     0.00280115
C     -1.20058040    -0.60965662     0.01032605
C     -2.45098995    -0.02355421     0.02186124
N     -3.37111925    -1.05406568     0.02559552
C     -2.72680312    -2.25876312     0.01658792
C     -1.37198071    -2.02215784     0.00701477
H      1.05626097     1.71443943     0.00118698
H     -0.49678624     1.79015020    -0.87968402
H     -0.48319169     1.78367767     0.90618446
H     -2.76297099     1.00598789     0.02775918
H     -4.36697409    -0.92949458     0.03371133
H     -3.27779880    -3.18547269     0.01772308
H     -0.58285580    -2.75678915    -0.00147429
      13
Molecule       1070 -1295.27116042   COC1=CNC=N1
C      0.00024359     1.40813595     0.03979417
O      0.00478606    -0.01381416     0.00203115
C      0.62249020    -0.62626544     1.03147550
C      0.74179099    -1.98676262     1.18879366
N      1.44173737    -2.12900322     2.37509365
C      1.69971845    -0.88834665     2.85353886
N      1.21504193     0.04869521     2.06100059
H      1.01861906     1.81070848     0.03287958
H     -0.53346554     1.72713724    -0.85723050
H     -0.51136956     1.78193255     0.93294922
H      0.41139364    -2.82280018     0.59934051
H      1.70855407    -3.00040459     2.80016611
H      2.23774681    -0.71904412     3.77358093
      13
Molecule       1071 -1331.71063528   COC1=COC=C1
C     -0.02866326     1.39313630     0.03595798
O     -0.00939800    -0.02289865     0.02291768
C      0.60176742    -0.57569052    -1.04821801
C      1.20446363     0.01370180    -2.12276537
O      1.68751721    -0.95601767    -2.96082830
C      1.38398061    -2.15230283    -2.40537719
C      0.71946605    -1.99326096    -1.23345968
H      0.99086432     1.80211815     0.04206426
H     -0.56459406     1.78908301    -0.83740265
H     -0.54668733     1.69276075     0.94766738
H      1.36902238     1.03088471    -2.42989970
H      1.70407509    -3.02121092    -2.95716377
H      0.35138422    -2.75970512    -0.57065643
      12
Molecule       1072 -1223.01407257   COC1=COC=N1
C      0.00063107     1.41384040    -0.02180244
O      0.00468164    -0.01238756    -0.00382069
C      0.59741005    -0.61640888    -1.04316586
C      0.72137303    -1.95632982    -1.24511373
O      1.39554756    -2.11881927    -2.43323787
C      1.63186734    -0.87130806    -2.86546488
N      1.18571494     0.06812333    -2.09057833
H      1.01959285     1.81312696    -0.02580473
H     -0.52924594     1.79764988    -0.89915224
H     -0.51637937     1.71719057     0.88957567
H      0.42701859    -2.84187250    -0.71434280
H      2.16030489    -0.76595071    -3.79963617
      14
Molecule       1073 -1409.08569036   OCC1=CNC=C1
O      0.27305204     1.12472889     0.67607284
C      0.02821543     0.04458915    -0.21746763
C     -1.37634172    -0.47809371    -0.13181813
C     -2.17438880    -0.45829269     0.99295697
N     -3.37590726    -1.03502315     0.66842862
C     -3.36549594    -1.42506253    -0.64602263
C     -2.13930995    -1.09008019    -1.17012220
H     -0.42243103     1.77338338     0.52245701
H      0.25566851     0.32418728    -1.25900003
H      0.75765069    -0.72492458     0.06430698
H     -1.97634391    -0.08581323     1.98450592
H     -4.15430863    -1.13714139     1.29526146
H     -4.22579744    -1.89550140    -1.09426921
H     -1.81696313    -1.26142914    -2.18640695
      13
Molecule       1074 -1296.80667609   OCC1=CNC=N1
O     -0.01305566     1.42273742     0.00863403
C     -0.00159632     0.00267878     0.00218245
C     -1.41640174    -0.47701380     0.01216326
C     -2.56171481     0.27336581     0.02340316
N     -3.59209711    -0.64452076     0.02908811
C     -3.02948711    -1.88446462     0.02091219
N     -1.71807364    -1.82126024     0.01059964
H      0.89827071     1.72712879     0.00191533
H      0.51365800    -0.39346630    -0.88781363
H      0.52876971    -0.40151902     0.87957046
H     -2.72924681     1.33569639     0.02788817
H     -4.57529083    -0.43302723     0.03775676
H     -3.62157680    -2.78756022     0.02303500
      13
Molecule       1075 -1336.47594219   OCC1=COC=C1
O      0.30862428     1.05153819     0.73927295
C      0.02018505     0.07130760    -0.24499088
C     -1.38228679    -0.45517653    -0.15038751
C     -2.20882865    -0.36741458     0.92738962
O     -3.41030749    -0.95054577     0.66420328
C     -3.34654174    -1.42387740    -0.60658896
C     -2.13691902    -1.15011322    -1.15832832
H     -0.32355240     1.76854279     0.62003553
H      0.20693454     0.45076554    -1.26261363
H      0.74731107    -0.73197023    -0.07551246
H     -2.09173725     0.05524988     1.91052864
H     -4.23336886    -1.91819212    -0.96768539
H     -1.81288438    -1.40442418    -2.15596355
      12
Molecule       1076 -1225.29318696   OCC1=COC=N1
O     -0.01746236     1.42084068     0.00771929
C      0.00010842     0.00362688     0.00216547
C     -1.41226266    -0.47456356     0.01250605
C     -2.56049034     0.24221544     0.02423607
O     -3.60798609    -0.64189811     0.03035686
C     -3.01827488    -1.85567223     0.02158422
N     -1.72622029    -1.83124619     0.01092377
H      0.89163204     1.73236140     0.00147406
H      0.51162257    -0.39689427    -0.88788557
H      0.52684916    -0.40372033     0.88014251
H     -2.80029025     1.28946205     0.02950820
H     -3.67124839    -2.71426209     0.02439671
      16
Molecule       1077 -1595.02804120   CCN1C=CC=C1
C     -0.01010306     1.55015716     0.00942304
C     -0.02290007     0.01857207     0.00306094
N     -1.36195647    -0.54560408     0.01267408
C     -2.10917667    -0.80693941     1.13556781
C     -3.35399353    -1.23816624     0.73837363
C     -3.36587747    -1.23424771    -0.68344686
C     -2.12795756    -0.80047756    -1.09899408
H      1.01950256     1.92188402     0.00157930
H     -0.52665806     1.94617399    -0.86948717
H     -0.51043529     1.93874963     0.90094454
H      0.49631312    -0.36142431    -0.88266684
H      0.51227425    -0.36888379     0.87597968
H     -1.68547198    -0.66689366     2.11790852
H     -4.15809559    -1.53686131     1.39336121
H     -4.18083350    -1.52933571    -1.32654532
H     -1.72080673    -0.65470135    -2.08748274
      15
Molecule       1078 -1482.51496589   CCN1C=CN=C1
C      0.00041623     1.55220425     0.10573275
C     -0.02260349     0.03151687    -0.06385737
N     -1.36411057    -0.52922569    -0.00875438
C     -2.14780252    -0.69222920     1.11419930
C     -3.33740179    -1.20294667     0.66506174
N     -3.31242135    -1.35765754    -0.70095397
C     -2.12056106    -0.94324391    -1.06673874
H      1.02860656     1.92216384     0.04785312
H     -0.58789724     2.03871092    -0.67735990
H     -0.41409126     1.84590350     1.07419710
H      0.40669321    -0.25032868    -1.02982601
H      0.58701187    -0.44894319     0.70889690
H     -1.78523811    -0.44151807     2.09776635
H     -4.20548688    -1.47349134     1.24703704
H     -1.73774006    -0.92177869    -2.07714678
      14
Molecule       1079 -1444.08942356   C1CC2=CC=CN12
C     -0.00989239     1.56345821    -0.02090516
C      1.55568124     1.40660665    -0.13843093
C      1.31593385    -0.01454889     0.34798569
C      1.62033116    -1.30071068     0.73205195
C      0.35701899    -1.89345668     1.05978654
C     -0.65829208    -0.96680783     0.86889875
N     -0.02963445     0.16522426     0.43444855
H     -0.35767004     2.27957249     0.72919620
H     -0.53964334     1.73102926    -0.96308658
H      1.94557739     1.51298677    -1.15447111
H      2.12657967     2.05848813     0.52849975
H      2.58650908    -1.77736974     0.78263469
H      0.20947528    -2.90681430     1.40391735
H     -1.72449526    -1.04040608     1.00744897
      13
Molecule       1080 -1329.71578268   C1CC2=CN=CN12
C     -0.00542350     1.58147351    -0.01595187
C      1.55822424     1.41940546    -0.11398850
C      1.31146870    -0.01377144     0.34222210
C      1.55038331    -1.31318235     0.71243197
N      0.33730919    -1.90746450     1.00611838
C     -0.60907911    -1.00300075     0.82158742
N     -0.03995578     0.16415751     0.41544947
H     -0.36319318     2.27762112     0.74606266
H     -0.52362225     1.76208392    -0.96048104
H      1.96325607     1.53926831    -1.12150404
H      2.12274836     2.05186109     0.57508091
H      2.47505998    -1.86181028     0.79132096
H     -1.66722094    -1.15262681     0.96621134
      13
Molecule       1081 -1330.61186620   C1CC2=NC=CN12
C     -0.01330834     1.57398963    -0.05687780
C      1.55701176     1.39228107    -0.11940200
C      1.26609873    -0.00532470     0.40244929
N      1.64863983    -1.19514297     0.79578374
C      0.43989569    -1.80281499     1.11033627
C     -0.64810651    -0.97333380     0.90287168
N     -0.06769587     0.18525698     0.44259310
H     -0.37315013     2.31471804     0.66156364
H     -0.50951842     1.71517649    -1.02029064
H      1.98169542     1.45280810    -1.12412800
H      2.11737346     2.04950274     0.54958815
H      0.41517212    -2.81921199     1.47470418
H     -1.70623199    -1.11486287     1.03912898
      19
Molecule       1082 -1806.95744168   CC#CC(C)(C)C
C     -0.01785128     1.47922094     0.01028233
C      0.00171323     0.02265713     0.00209156
C      0.01793930    -1.18193674    -0.00463720
C      0.03792211    -2.65060178    -0.01263397
C     -1.40966920    -3.18348557    -0.10829408
C      0.85268036    -3.14653486    -1.22874629
C      0.69193676    -3.16231509     1.29090131
H      0.55585837     1.89127591    -0.82753572
H     -1.04025360     1.86558293    -0.06900522
H      0.41476613     1.87945029     0.93415083
H     -1.89461119    -2.83353369    -1.02406592
H     -1.41016955    -4.27906420    -0.11509946
H     -2.00733932    -2.84444511     0.74264813
H      1.88260880    -2.78117045    -1.18365400
H      0.87605739    -4.24172424    -1.24766028
H      0.40920265    -2.79565541    -2.16494946
H      0.13260883    -2.82305788     2.16744978
H      0.71388142    -4.25766994     1.29884621
H      1.71883609    -2.79696461     1.38179255
      17
Molecule       1083 -1619.72681390   CC#CC(C)(C)O
C     -0.01001328     1.46067172     0.02365424
C      0.01039241     0.00494706     0.01660088
C      0.03484827    -1.19808930     0.02356049
C      0.03736230    -2.66515032    -0.01418344
C     -1.40970012    -3.19374556     0.01733006
C      0.77616728    -3.15677223    -1.27388860
O      0.73846576    -3.10098205     1.16022830
H      1.00495890     1.87295968     0.01990939
H     -0.53034589     1.85367634    -0.85685447
H     -0.52267244     1.84740190     0.91123154
H     -1.98136297    -2.83151582    -0.84161665
H     -1.40897236    -4.29007440    -0.01024242
H     -1.90521795    -2.86623440     0.93376362
H      1.80941863    -2.80340124    -1.26054220
H      0.77914682    -4.25306681    -1.30282963
H      0.29068485    -2.79308642    -2.18374137
H      0.74380473    -4.06475390     1.14033562
      19
Molecule       1084 -1801.08520806   CC(C)(C)CC#C
C     -0.06100731     1.55265515     0.06112045
C     -0.00306177     0.01630318     0.03902313
C      0.70533301    -0.50044056     1.30210519
C     -1.42958292    -0.55519422    -0.02555755
C      0.75985571    -0.46650947    -1.23084423
C      2.14106259    -0.00898328    -1.32654746
C      3.27953893     0.37196076    -1.39903174
H      0.94368398     1.98463214     0.07703214
H     -0.58105992     1.94163007    -0.82163082
H     -0.59832582     1.90596970     0.94753861
H      0.17704962    -0.17106594     2.20305370
H      0.73919354    -1.59572587     1.31656164
H      1.73354925    -0.13148024     1.35599529
H     -1.95853858    -0.20653008    -0.91968786
H     -1.41946283    -1.65076657    -0.04677801
H     -2.01198181    -0.24455621     0.84806728
H      0.74439457    -1.56428189    -1.25658359
H      0.21045207    -0.13332876    -2.12143394
H      4.28544082     0.70387711    -1.47101063
      18
Molecule       1085 -1719.78759130   CC(C)(C)CC#N
C     -0.04396017     1.55197373     0.04735946
C      0.00087875     0.01483563     0.03452911
C      0.72254200    -0.50315421     1.28986098
C     -1.42901139    -0.54938268    -0.01661189
C      0.74255595    -0.48039009    -1.24210967
C      2.12695151    -0.02164098    -1.33760743
N      3.22043511     0.34832608    -1.39903988
H      0.96291635     1.97995029     0.05996489
H     -0.56622753     1.94153398    -0.83349497
H     -0.57402481     1.91107449     0.93520256
H      0.20256190    -0.17045062     2.19380568
H      0.75377425    -1.59821802     1.30671620
H      1.75171450    -0.13494110     1.33834358
H     -1.96507795    -0.19988353    -0.90586419
H     -1.42615666    -1.64484087    -0.03249914
H     -1.99834623    -0.23062287     0.86209052
H      0.74304760    -1.57652116    -1.26969855
H      0.20780474    -0.14148946    -2.13733818
      17
Molecule       1086 -1615.92724406   CC(C)(O)CC#C
C     -0.03567021     1.57066456     0.08841520
C     -0.00388646     0.03891365     0.03149971
C      0.75549442    -0.54067207     1.23414577
O     -1.33207464    -0.48586744    -0.00009397
C      0.65215075    -0.46807105    -1.27608367
C      0.04818911     0.04713602    -2.49811548
C     -0.42912287     0.47423068    -3.51507552
H      0.97508753     1.99145757     0.07375952
H     -0.59214043     1.97092237    -0.76172550
H     -0.51889871     1.90578962     1.01387361
H      0.27732732    -0.23008634     2.16981909
H      0.74988687    -1.63385326     1.19731732
H      1.79421468    -0.19536637     1.26165447
H     -1.80977162    -0.12258057     0.75288253
H      1.71781466    -0.21000708    -1.25654136
H      0.59095313    -1.56283402    -1.27350895
H     -0.86001302     0.84375831    -4.41223684
      16
Molecule       1087 -1534.44074695   CC(C)(O)CC#N
C     -0.02780192     1.53742426    -0.02562455
C      0.00318979     0.00443550     0.02660436
C      0.69578077    -0.49399231     1.29549610
O     -1.31853511    -0.51947531     0.08320787
C      0.72395145    -0.52757895    -1.24724237
C      0.75716436    -1.98548288    -1.32792753
N      0.79605824    -3.13823839    -1.39532479
H      0.98077518     1.96257798    -0.02959042
H     -0.54265205     1.88965639    -0.92768216
H     -0.56312583     1.92409292     0.84529645
H      0.16135152    -0.12446661     2.17413437
H      0.69472723    -1.58613945     1.32693276
H      1.73028104    -0.14133425     1.34114054
H     -1.82785862    -0.15271620    -0.64796535
H      0.21453694    -0.14281754    -2.13937691
H      1.75165858    -0.14906821    -1.28463922
      19
Molecule       1088 -1774.15689422   CC(C)(C)CC=O
C     -0.01627091     1.54007544     0.06497965
C      0.00209545    -0.00045952     0.06371993
C      0.63792365    -0.51518165     1.36743577
C     -1.44213257    -0.52137618    -0.04134569
C      0.79556651    -0.54614074    -1.16214995
C      2.23380432    -0.08643765    -1.22482934
O      3.18555235    -0.78448648    -0.97848923
H      0.98259019     1.96380019     0.20888944
H     -0.41913469     1.93581014    -0.87403352
H     -0.64783430     1.91119253     0.87909191
H      0.07839363    -0.15176275     2.23587197
H      0.63827477    -1.60960444     1.40168611
H      1.67495401    -0.18186497     1.47196533
H     -1.93069488    -0.16110592    -0.95336056
H     -1.46887079    -1.61616335    -0.05550123
H     -2.03778449    -0.18280415     0.81344763
H      0.79513129    -1.64061429    -1.14262803
H      0.29349072    -0.21280284    -2.08085725
H      2.37837849     0.97778929    -1.52132678
      18
Molecule       1089 -1672.21296090   CC(C)(C)NC=O
C     -0.06327262     1.56266690     0.06944731
C     -0.00345363     0.02448560     0.05286654
C      0.70623930    -0.49857328     1.31484890
C     -1.41969971    -0.55921998    -0.03816960
N      0.71954561    -0.43440142    -1.15336568
C      2.00596453    -0.14516043    -1.46942323
O      2.77020190     0.53610762    -0.81433937
H      0.94429482     1.98072806     0.08720159
H     -0.58205639     1.93854994    -0.81811710
H     -0.60500978     1.90853927     0.95551573
H      0.17086342    -0.16963586     2.21117434
H      0.73626284    -1.59278212     1.31553371
H      1.72928836    -0.12197134     1.35762774
H     -1.93685025    -0.20404080    -0.93653458
H     -1.39539222    -1.65447729    -0.06022852
H     -2.00935378    -0.25462829     0.83034638
H      0.21391730    -1.01603266    -1.80289642
H      2.30149797    -0.61563919    -2.43044415
      17
Molecule       1090 -1603.70586964   CC(C)(C)OC=O
C     -0.02772364     1.56872136     0.04008415
C      0.03398199     0.03679339     0.05025260
C      0.74677558    -0.50635687     1.29426122
C     -1.36991559    -0.55794090    -0.06692943
O      0.69972509    -0.44786763    -1.16221281
C      1.97525837    -0.12251026    -1.41335169
O      2.55213590    -0.49930202    -2.39266364
H      0.96113629     2.02450129     0.14197826
H     -0.47866650     1.92460443    -0.89040426
H     -0.64047228     1.92073599     0.87551435
H      0.17285517    -0.25317433     2.19082966
H      0.83306869    -1.59501097     1.23774166
H      1.74893123    -0.08552335     1.41490179
H     -1.85875911    -0.20438796    -0.97834369
H     -1.31943524    -1.64905996    -0.10621634
H     -1.97928869    -0.26621422     0.79312759
H      2.44041202     0.51765864    -0.64317274
      17
Molecule       1091 -1591.25796431   CC(C)(O)CC=O
C     -0.03000362     1.57536148     0.15401472
C      0.02185292     0.04439131     0.04483871
C      0.72011583    -0.56485489     1.26756026
O     -1.30353379    -0.48824595    -0.07377637
C      0.73788234    -0.39787275    -1.24822924
C      0.08383537     0.12275973    -2.51081616
O      0.67456163     0.69049442    -3.39555019
H      0.97607188     2.00512687     0.18404709
H     -0.56333806     2.01097603    -0.69563348
H     -0.54789568     1.87636188     1.07218480
H      0.19781271    -0.27749890     2.18767486
H      0.71909525    -1.65636354     1.20173086
H      1.75546922    -0.21949856     1.35087285
H     -1.81397622    -0.18544815     0.68468202
H      1.78589166    -0.08764592    -1.24228182
H      0.69870420    -1.49496705    -1.28987356
H     -1.00770519    -0.06838672    -2.57476916
      21
Molecule       1092 -1892.40728860   CC(C)(C)CCO
C     -0.07376115     1.56178423     0.08371370
C      0.02327332     0.02468768     0.03560541
C      0.69556937    -0.49014601     1.32298787
C     -1.40006022    -0.55852511    -0.04644827
C      0.79592436    -0.44416341    -1.22036558
C      2.24391735     0.01645702    -1.35569615
O      2.74108388    -0.53119757    -2.57136915
H      0.90690290     2.03284331     0.20450425
H     -0.52539317     1.95815480    -0.83259585
H     -0.69564353     1.88336213     0.92654642
H      0.09625666    -0.22963729     2.20246402
H      0.80178105    -1.58059738     1.30452561
H      1.69123317    -0.05920865     1.46839683
H     -1.91835781    -0.21105485    -0.94684215
H     -1.37757293    -1.65339138    -0.07539671
H     -1.99780388    -0.25840326     0.82122080
H      0.79487768    -1.54095783    -1.25334565
H      0.25900683    -0.11018717    -2.11714926
H      2.30049312     1.11564200    -1.37146365
H      2.84187330    -0.32992486    -0.49887396
H      3.65460272    -0.24933614    -2.67387978
      19
Molecule       1093 -1709.59495499   CC(C)(O)CCO
C     -0.01976039     1.52446634    -0.04680925
C      0.01678003    -0.00886658     0.02139873
C      0.64871171    -0.46568829     1.34000243
O     -1.32479011    -0.51923241     0.05815770
C      0.76124259    -0.56506430    -1.20993793
C      0.80924889    -2.08577913    -1.30276195
O      1.33301597    -2.41387437    -2.58465146
H      0.98780848     1.95094938    -0.00806252
H     -0.48564973     1.86132519    -0.98065207
H     -0.59984032     1.92484900     0.78951725
H      0.12306193    -0.01074904     2.18427226
H      0.58147239    -1.55063823     1.45098894
H      1.70201785    -0.17424301     1.38802388
H     -1.78092934    -0.19803552    -0.72748261
H      0.26407864    -0.19614429    -2.11744399
H      1.78231124    -0.16668940    -1.23738384
H      1.44318636    -2.50081370    -0.50466182
H     -0.20391265    -2.48856371    -1.16415487
H      1.36056677    -3.37224917    -2.65718744
      23
Molecule       1094 -2081.91452073   CCCC(C)(C)C
C     -0.06708850     1.64265219     0.01148821
C      0.03405169     0.11367029     0.00226440
C     -1.34450593    -0.55975130     0.01194422
C     -1.38131510    -2.10901341     0.00396455
C     -0.68464678    -2.68207497     1.25234936
C     -2.85832825    -2.54633383     0.01570631
C     -0.70866630    -2.66851889    -1.26359300
H      0.92327147     2.10893116     0.00437278
H     -0.61380805     2.00927630    -0.86461487
H     -0.59663470     1.99975219     0.90195500
H      0.60071770    -0.20190119    -0.88189059
H      0.61766901    -0.21135813     0.87184346
H     -1.89666931    -0.20918804     0.89564190
H     -1.91354798    -0.19976823    -0.85713724
H     -1.13097631    -2.28549965     2.17145016
H     -0.77905334    -3.77332778     1.28201635
H      0.38383962    -2.44627675     1.26994496
H     -3.39089839    -2.16393627    -0.86217716
H     -2.94657520    -3.63836133     0.01061196
H     -3.37398369    -2.17356203     0.90771481
H      0.35928288    -2.43230074    -1.29911230
H     -0.80360258    -3.75941302    -1.30313976
H     -1.17251676    -2.26222093    -2.16967966
      21
Molecule       1095 -1898.97041014   CCCC(C)(C)O
C     -0.03178624     1.61129606     0.13030955
C      0.01871553     0.08734313    -0.01238018
C     -1.37506152    -0.54477042    -0.09503148
C     -1.40882955    -2.08822365    -0.03223229
C     -2.86441991    -2.57726045    -0.05242711
C     -0.61741417    -2.73367616    -1.17322856
O     -0.76779775    -2.54601184     1.16775309
H      0.97400269     2.04014152     0.18162906
H     -0.54758629     2.07531450    -0.71820816
H     -0.56598927     1.90759521     1.04029448
H      0.59811989    -0.17061045    -0.90659330
H      0.55231243    -0.35269689     0.83706136
H     -1.98658810    -0.16415264     0.73751184
H     -1.88278783    -0.21399370    -1.01101751
H     -3.36652934    -2.30229922    -0.98580710
H     -2.89942404    -3.66535885     0.05334663
H     -3.43542967    -2.13455120     0.77285927
H      0.44141299    -2.47290390    -1.10964265
H     -0.69813510    -3.82284798    -1.11554764
H     -1.00014398    -2.40787040    -2.14506695
H     -1.27607062    -2.21276131     1.91535096
      21
Molecule       1096 -1894.52638808   CCOC(C)(C)C
C     -0.15057878     1.55963741     0.01179977
C      0.02735809     0.04842703     0.00202752
O     -1.26201133    -0.53180162     0.01120867
C     -1.37219123    -1.96313568     0.00460730
C     -0.73048523    -2.57546138     1.26086664
C     -2.88565766    -2.20268824     0.01784539
C     -0.75476856    -2.56189992    -1.27022018
H      0.82280627     2.05986539     0.00520734
H     -0.71549379     1.88414246    -0.86674413
H     -0.69863176     1.87467111     0.90436005
H      0.59553267    -0.25475136    -0.89044433
H      0.61239815    -0.26421418     0.88022296
H     -1.12702430    -2.09640075     2.16117015
H     -0.95066575    -3.64610915     1.31580212
H      0.35776289    -2.46482642     1.26152960
H     -3.34778913    -1.74365681    -0.86061199
H     -3.11315070    -3.27275048     0.01426433
H     -3.33079989    -1.75319513     0.90990319
H      0.33327029    -2.45108213    -1.29060178
H     -0.97600395    -3.63193657    -1.33235902
H     -1.16850696    -2.07330827    -2.15756837
      21
Molecule       1097 -1890.58123604   COCC(C)(C)C
C     -0.03511528     1.40516052     0.00976302
O      0.01344892     0.00056386     0.00185921
C     -1.26582944    -0.59744742     0.01100792
C     -1.12828488    -2.12737581     0.00141572
C     -0.35591784    -2.58314370     1.25235825
C     -2.54259869    -2.73165528     0.01163234
C     -0.37996252    -2.56949000    -1.26889161
H      0.99484935     1.77072591     0.00182136
H     -0.55972556     1.80207675    -0.87438442
H     -0.54262874     1.79263923     0.90796460
H     -1.82691759    -0.27612440     0.90658857
H     -1.84409114    -0.26653675    -0.87003854
H     -0.88959943    -2.30302607     2.16791103
H     -0.23283954    -3.67141562     1.25763332
H      0.63452308    -2.12306667     1.28643548
H     -3.11772963    -2.41995227    -0.86754824
H     -2.49392563    -3.82553463     0.00526941
H     -3.10083203    -2.42951000     0.90492710
H      0.60971388    -2.10900256    -1.31684911
H     -0.25715607    -3.65763179    -1.28832317
H     -0.93095929    -2.27948767    -2.17101179
      19
Molecule       1098 -1706.04011385   COCC(C)(C)O
C      0.00132301     1.40490986    -0.02302380
O     -0.00017028    -0.00148444     0.00424982
C      0.63858191    -0.57384112    -1.11517639
C      0.58865466    -2.10214729    -0.99748622
C      1.34299017    -2.57189905     0.25184204
C     -0.86290032    -2.59558502    -0.99322879
O      1.26229640    -2.54068016    -2.18252045
H      1.02491753     1.81199020    -0.02905598
H     -0.52632747     1.79664876    -0.90711967
H     -0.51181362     1.75158706     0.87739678
H      0.14309718    -0.26776709    -2.05080953
H      1.69052004    -0.25095108    -1.17650765
H      0.90500033    -2.13971473     1.15499893
H      1.30408264    -3.66396980     0.33915111
H      2.39289105    -2.26999631     0.19244438
H     -1.35917651    -2.31074663    -1.92572730
H     -0.89985356    -3.68757331    -0.90409570
H     -1.41685650    -2.16407059    -0.15584055
H      1.26715428    -3.50330647    -2.17470441
      19
Molecule       1099 -1781.63178702   CC(=O)C(C)(C)C
C     -0.00403550     1.50897871    -0.13308945
C      0.03186430     0.00465606     0.10040635
O      1.08043104    -0.55164518     0.33621348
C     -1.29645034    -0.77966023     0.03951273
C     -0.99389858    -2.28211218    -0.05939037
C     -2.06512714    -0.49427703     1.35174305
C     -2.14686519    -0.33144302    -1.16562931
H      0.93796188     1.94274395     0.20461519
H     -0.11801417     1.71097479    -1.20428021
H     -0.84345636     1.99231982     0.37412135
H     -0.37041700    -2.61192158     0.77375962
H     -1.92634573    -2.85593923    -0.05122636
H     -0.45559490    -2.51588404    -0.98263918
H     -2.31585123     0.56526801     1.46214334
H     -3.00370968    -1.05850180     1.36036479
H     -1.48020065    -0.79963113     2.22487429
H     -1.61591872    -0.48901674    -2.11059040
H     -3.07169316    -0.91648290    -1.20478717
H     -2.42819034     0.72378608    -1.10530422
      17
Molecule       1100 -1598.61237528   CC(=O)C(C)(C)O
C      0.38964645     1.43944421     0.04077553
C     -0.13071846     0.02101142    -0.00155912
O     -0.60412090    -0.53006569     0.96627116
C     -0.04861668    -0.74405184    -1.34074079
C      0.82684644    -1.98961889    -1.13492790
C     -1.47347716    -1.12729986    -1.76864611
O      0.54455368     0.13795178    -2.29367131
H      1.44297431     1.46307225    -0.25527528
H     -0.14006019     2.05681416    -0.69132553
H      0.26363030     1.84191004     1.04624608
H      0.42888392    -2.60333172    -0.32387664
H      0.85076990    -2.59122842    -2.05084511
H      1.85238301    -1.70013875    -0.88773649
H     -2.06760692    -0.23064499    -1.96776158
H     -1.44482311    -1.73077807    -2.68319734
H     -1.96277892    -1.70668599    -0.98269794
H      0.60000067    -0.33047145    -3.13273467
      18
Molecule       1101 -1676.76303206   CC(C)(C)C(N)=O
C     -0.02551386     1.53295426     0.01678633
C     -0.00235548    -0.00236917     0.00168617
C      0.75877396    -0.51867397     1.24186535
C     -1.44837127    -0.54184391     0.00868943
C      0.72549822    -0.46429867    -1.28201391
N      0.79980991    -1.81710526    -1.46848280
O      1.19859252     0.31117975    -2.09079083
H      0.98749448     1.94106664    -0.00020564
H     -0.54842648     1.92604117    -0.85808736
H     -0.53330476     1.89060764     0.91862161
H      0.28148019    -0.14738708     2.15493230
H      0.77054222    -1.61210301     1.30101022
H      1.79705724    -0.17236583     1.24042795
H     -1.99749468    -0.20949588    -0.87775417
H     -1.48653023    -1.63556445     0.03399870
H     -1.98058182    -0.17374802     0.89230266
H      0.49535113    -2.48063583    -0.77974711
H      1.32120111    -2.15101652    -2.26212625
      16
Molecule       1103 -1487.96990571   CC(C)(O)C(N)=O
C     -0.01432460     1.54411381     0.00534963
C      0.00843115     0.00365147     0.02453254
C      0.73444863    -0.53717690     1.26977809
O     -1.31791220    -0.49338893    -0.01797941
C      0.68138456    -0.54261019    -1.26250477
N      1.99493947    -0.17904523    -1.42067517
O      0.11314555    -1.25708811    -2.05557746
H      0.98706680     1.98579048     0.02302468
H     -0.53790781     1.90169693    -0.88497355
H     -0.54646320     1.91514220     0.88907252
H      0.23543271    -0.17579957     2.17690232
H      0.70545751    -1.62972526     1.27239548
H      1.77949333    -0.21816425     1.31681026
H     -1.75985116    -0.19255411     0.78301699
H      2.42688628     0.54021075    -0.86875474
H      2.43133918    -0.42863391    -2.29342027
      23
Molecule       1104 -2079.88013503   CC(C)C(C)(C)C
C      0.08243424     1.55778176    -0.00708100
C     -0.00756747     0.02312420     0.05379221
C      0.84401303    -0.48136853     1.23159909
C     -1.47339862    -0.53067414     0.04341617
C     -2.20397423    -0.04197711    -1.22443150
C     -1.44527930    -2.07251268    -0.00092942
C     -2.27473113    -0.08414156     1.28127262
H      1.13075553     1.86938470    -0.06374078
H     -0.42871456     1.97471569    -0.87821106
H     -0.34335374     2.02328938     0.88853384
H      0.45642003    -0.36235447    -0.86629838
H      0.46103261    -0.11812103     2.19151751
H      0.89169165    -1.57198375     1.27947962
H      1.87109535    -0.11374321     1.13550095
H     -1.63723923    -0.28933578    -2.12953586
H     -3.18597504    -0.52003929    -1.30815594
H     -2.36936199     1.03883763    -1.21629661
H     -1.04223972    -2.50607334     0.91838897
H     -2.45779176    -2.46991106    -0.13042672
H     -0.83802112    -2.43453500    -0.83862261
H     -2.35846157     1.00525382     1.34246097
H     -3.29293606    -0.48681355     1.24007859
H     -1.82175461    -0.44057546     2.21146507
      21
Molecule       1105 -1897.66330791   CC(C)C(C)(C)O
C      0.01802977     1.53898298     0.08323931
C     -0.04013058     0.00881551    -0.04162553
C     -1.48621262    -0.48666103     0.09929124
C      0.68250070    -0.51189703    -1.31443324
C      0.69272726    -2.04809489    -1.36151204
C      0.10149524     0.05456693    -2.61913770
O      2.03444209    -0.05102907    -1.15655565
H      1.03437996     1.90536737    -0.07114772
H     -0.64070591     2.02898636    -0.64246936
H     -0.31396696     1.84869044     1.07967122
H      0.54135772    -0.40744915     0.79197865
H     -2.11879733    -0.12676951    -0.71993144
H     -1.55541573    -1.57747066     0.12493783
H     -1.92031883    -0.10884965     1.03065014
H     -0.30217422    -2.46458164    -1.54228780
H      1.34210773    -2.39245762    -2.17527730
H      1.07988027    -2.45906653    -0.42435992
H      0.18131040     1.14363664    -2.64201890
H      0.65319078    -0.34203298    -3.48003773
H     -0.94879537    -0.22186074    -2.75273983
H      2.53171571    -0.33183581    -1.93177150
      21
Molecule       1106 -1896.41205403   CC(O)C(C)(C)C
C      0.11516942     1.54412485    -0.01851693
C     -0.02115307     0.02149638     0.05873746
O      0.71334664    -0.48096062     1.17652775
C     -1.47919292    -0.52950530     0.03909759
C     -2.21473499    -0.02953532    -1.21770777
C     -1.40270232    -2.06765309    -0.00491958
C     -2.25478935    -0.09992998     1.29799760
H      1.17493941     1.81163391     0.01473815
H     -0.31009709     1.94922981    -0.94022624
H     -0.38197982     2.03798587     0.82475909
H      0.49108007    -0.41050638    -0.81104340
H      0.43639043     0.01321168     1.95505364
H     -1.63814799    -0.24222984    -2.12555861
H     -3.18257109    -0.53223452    -1.31822905
H     -2.40668359     1.04720763    -1.18474421
H     -0.81996632    -2.45063853     0.83583879
H     -2.40446231    -2.50897814     0.03296660
H     -0.92260223    -2.40967205    -0.92902669
H     -2.35656603     0.98783570     1.37096668
H     -3.26586219    -0.52007893     1.28385955
H     -1.76847371    -0.46276099     2.20982697
      19
Molecule       1107 -1713.37067947   CC(O)C(C)(C)O
C      0.06876642     1.51337944     0.19584897
C      0.00076117     0.00064094     0.00153991
O     -1.33724449    -0.48241321     0.09502058
C      0.67961889    -0.50440658    -1.30117197
C      0.70161953    -2.03730021    -1.30088570
C     -0.01661047     0.02519101    -2.56301617
O      2.01617650     0.00678151    -1.22499569
H      1.10070092     1.86325006     0.13427830
H     -0.51314618     2.04197215    -0.56924812
H     -0.34281213     1.77904974     1.17358403
H      0.53580820    -0.47943900     0.82944969
H     -1.90175433     0.11989020    -0.40017337
H     -0.31167184    -2.43854172    -1.22789894
H      1.15953822    -2.41969273    -2.22112667
H      1.28334691    -2.40450528    -0.45004277
H      0.03366829     1.11578476    -2.61434733
H      0.46957553    -0.37447747    -3.45995700
H     -1.06564714    -0.28611082    -2.59721959
H      2.52143810    -0.38154284    -1.94654079
      15
Molecule       1108 -1437.73212513   CC(=N)NC(C)=O
C      0.03169161     1.53490141    -0.08451192
C      0.18836302     0.03803623     0.01774084
N      1.33263184    -0.50232160     0.08657692
N     -1.05859037    -0.63673371     0.02511026
C     -1.27032719    -2.00016974     0.10776210
C     -2.73780432    -2.39652163     0.09081035
O     -0.36966663    -2.81167190     0.18689223
H      1.02010272     1.99210507    -0.08479537
H     -0.49363832     1.81498962    -1.00533770
H     -0.54640772     1.93008070     0.75927198
H      1.24400034    -1.51743722     0.15011066
H     -1.88040539    -0.05566497    -0.03685805
H     -3.22320181    -2.05863018    -0.83096525
H     -2.80626902    -3.48155208     0.15699803
H     -3.27309810    -1.94796413     0.93445408
      14
Molecule       1109 -1327.17311431   CC(=N)NC(N)=O
C     -0.02105606     1.50312728    -0.05788907
C      0.16050171     0.00675971     0.00829375
N      1.31265632    -0.51847206    -0.03722254
N     -1.07464215    -0.67651194     0.11397965
C     -1.24658430    -2.04938285     0.21800037
N     -2.57451904    -2.42904285     0.32417307
O     -0.33339082    -2.85130833     0.25585417
H      0.95851141     1.97081647    -0.14380689
H     -0.63362212     1.79010005    -0.92075474
H     -0.51995520     1.88085085     0.84279276
H      1.24278055    -1.53506037     0.02983719
H     -1.89525877    -0.09966162     0.21044305
H     -3.28159955    -1.86501395    -0.12186518
H     -2.70515756    -3.42371093     0.21905531
      14
Molecule       1110 -1368.53351843   CC(=N)OC(C)=O
C      0.29218380     1.11378306    -0.11056098
C     -0.49877020    -0.11221992     0.24833654
N     -1.08926714    -0.40936312     1.31845920
O     -0.67323543    -1.01061868    -0.81160460
C      0.41007034    -1.67899376    -1.30157897
C     -0.01140603    -2.58460353    -2.42973682
O      1.52440580    -1.55652083    -0.86905923
H      1.32255770     0.83205816    -0.33950094
H     -0.13403801     1.58603067    -1.00174656
H      0.28600260     1.83159147     0.71167576
H     -0.96516026     0.33179791     2.00793366
H     -0.51625584    -2.00681758    -3.20876273
H      0.86474198    -3.08559673    -2.83896813
H     -0.72670523    -3.32439488    -2.05926140
      13
Molecule       1111 -1262.87347404   CC(=N)OC(N)=O
C     -0.32963140     1.32345712     0.20695360
C      0.28492697    -0.01082861    -0.12276138
N      1.47255956    -0.39487534     0.11534421
O     -0.64573542    -0.78360274    -0.73744954
C     -0.50620824    -2.10687014    -1.21798025
N      0.70455199    -2.66236022    -1.04165623
O     -1.47280209    -2.59783227    -1.73072772
H      0.38992205     1.97674741     0.70289068
H     -0.68621757     1.80388614    -0.70874949
H     -1.19886795     1.18105175     0.85550947
H      2.00590837     0.33311954     0.58132764
H      1.44262182    -2.13172210    -0.58701020
H      0.82188128    -3.60259893    -1.37646870
      15
Molecule       1112 -1481.58311433   CC(=O)CC(C)=O
C      0.40494997     0.78924946     0.64461080
C     -0.61318171    -0.10334399    -0.02816187
O     -1.60775539    -0.51422285     0.52094886
C     -0.27554509    -0.52494641    -1.46703216
C      0.53761620    -1.82576241    -1.37403915
C     -0.27296077    -3.10203627    -1.37857480
O      1.73953208    -1.79826268    -1.25493607
H      1.40849226     0.37248766     0.50525400
H      0.40234174     1.77568639     0.16588492
H      0.17431952     0.89725494     1.70486209
H     -1.21134604    -0.68490982    -2.00579570
H      0.33915215     0.22878046    -1.96263268
H     -0.72641623    -3.24609704    -2.36642805
H      0.36135158    -3.95619326    -1.13973193
H     -1.09690157    -3.01681439    -0.66157480
      14
Molecule       1113 -1378.82843878   CC(=O)CC(N)=O
C      0.17856284     1.21815236    -0.02620701
C     -0.34232122    -0.13689873    -0.44984974
O      0.22598217    -0.80357372    -1.29069520
C     -1.63022653    -0.60141959     0.22360644
C     -1.72768359    -2.09075987     0.60098513
N     -1.28955675    -2.95143127    -0.35500418
O     -2.22138330    -2.43069289     1.65719215
H      1.03785538     1.49982159    -0.63543769
H     -0.60950282     1.97474216    -0.11058118
H      0.46878061     1.18376337     1.03059226
H     -1.84026611    -0.02612799     1.12606672
H     -2.44009909    -0.39035473    -0.48908277
H     -0.68743790    -2.59342978    -1.08498280
H     -1.24407570    -3.92644217    -0.10418996
      14
Molecule       1114 -1381.15273386   CC(=O)NC(C)=O
C     -0.16200512     1.50271633    -0.03713081
C      0.16262835     0.01561189     0.00194190
O      1.28296832    -0.42038949     0.03567419
N     -0.99104953    -0.78591115    -0.00594827
C     -1.07102401    -2.18814933     0.02246573
C     -2.50868580    -2.68928119     0.00272044
O     -0.11335286    -2.91475433     0.05863466
H      0.77252221     2.06198324    -0.02910853
H     -0.72829839     1.75617825    -0.93997313
H     -0.76627208     1.79431435     0.82883267
H     -1.87111378    -0.29353181    -0.03555811
H     -3.02945273    -2.34982098    -0.89928205
H     -2.49668794    -3.77813426     0.02370488
H     -3.06489848    -2.31631821     0.86967031
      13
Molecule       1116 -1270.89492758   CC(=O)NC(N)=O
C     -0.14051156     1.51556227    -0.01766496
C      0.13772888     0.02170595     0.08186671
O      1.23615655    -0.44039350     0.24759124
N     -1.02705127    -0.74761870    -0.02819079
C     -1.10579137    -2.15138833    -0.13328598
N     -2.42058605    -2.59110239    -0.03822586
O     -0.17148848    -2.88087132    -0.34095986
H      0.79081044     2.05342207     0.15427542
H     -0.52615580     1.77008853    -1.01088342
H     -0.88442238     1.83217783     0.72130600
H     -1.89157594    -0.24082746    -0.14066603
H     -3.04473307    -2.10005373     0.58447990
H     -2.48592315    -3.59652516     0.02172800
      13
Molecule       1118 -1274.75160078   NC(=O)CC(N)=O
N      0.41653137     0.55542304    -0.46505629
C     -0.51966130     0.42807504     0.50838443
O     -0.97906366     1.35004650     1.15277708
C     -0.92506848    -1.02704681     0.81470041
C     -1.15917763    -1.90811070    -0.40776046
N     -2.30293038    -2.63850592    -0.38492884
O     -0.36785233    -1.97404935    -1.33763288
H      0.64975190     1.48876721    -0.76340741
H      0.58224892    -0.23395383    -1.07825831
H     -0.10142571    -1.48409193     1.37676342
H     -1.79301806    -0.98006040     1.47333054
H     -2.97795284    -2.56079571     0.35450567
H     -2.50436417    -3.23668359    -1.16992319
      12
Molecule       1119 -1160.74693547   NC(=O)NC(N)=O
N     -0.13371977     1.36470468    -0.07471752
C      0.12117203     0.01376245     0.13167590
O      1.19728346    -0.42324124     0.44961970
N     -1.04894021    -0.75336461     0.00878375
C     -1.09381791    -2.15025105    -0.13065402
N     -2.37371975    -2.64221611     0.09833133
O     -0.16602763    -2.83477038    -0.47809449
H      0.71404450     1.91188811    -0.10329306
H     -0.80475642     1.61314919    -0.78671699
H     -1.92826714    -0.26123377     0.02173113
H     -2.92024931    -2.20922471     0.82825040
H     -2.39626055    -3.65125150     0.11476320
      19
Molecule       1120 -1783.13780974   CC(C)CC(C)=O
C      0.12214773     1.65865920    -0.08876583
C      0.04024090     0.12732654    -0.02068441
C      0.69125020    -0.51696173    -1.25104096
C      0.66970267    -0.41071795     1.27128452
C     -0.11442680    -0.10966156     2.54420168
C      0.59539696    -0.41643095     3.85234103
O     -1.24021280     0.33421808     2.52200472
H      1.16648571     1.99565525    -0.09861937
H     -0.35313388     2.03436107    -1.00076833
H     -0.38064251     2.11848172     0.76534937
H     -1.02029875    -0.14967832     0.00062852
H      1.76093693    -0.27984149    -1.30380947
H      0.59350195    -1.60796789    -1.23381190
H      0.22787427    -0.15403524    -2.17427762
H      0.76578664    -1.50621340     1.22266634
H      1.69872127    -0.04292907     1.39276072
H      1.43143133     0.27966761     3.98950963
H     -0.09935380    -0.31257466     4.68664342
H      1.02224490    -1.42505634     3.84132908
      18
Molecule       1121 -1677.91325692   CC(C)CC(N)=O
C      0.04364291     1.50844065    -0.03505695
C      0.07128348    -0.01143312     0.16451149
C      0.65104814    -0.38361169     1.53548010
C     -1.32869555    -0.61134623    -0.03318201
C     -1.31867403    -2.13584908    -0.14567415
N     -2.48593938    -2.74591301     0.21877633
O     -0.35727936    -2.76682062    -0.54236283
H      1.04571778     1.93568606     0.07425435
H     -0.32820329     1.77693191    -1.02991815
H     -0.60413359     1.99471924     0.70485532
H      0.71259321    -0.45877003    -0.60313062
H      0.03344084     0.02013846     2.34783218
H      0.71142890    -1.46852333     1.65534667
H      1.66037237     0.02326951     1.65563977
H     -2.00232215    -0.29461196     0.77416989
H     -1.76659664    -0.22955245    -0.96599139
H     -3.30526158    -2.22470614     0.47603133
H     -2.57050839    -3.73806253     0.06890177
      18
Molecule       1122 -1677.68233344   CC(C)NC(C)=O
C     -0.01607919     1.36371909    -0.23601525
C      0.05832408    -0.10849991     0.18542319
C      0.75067401    -0.28455558     1.54199102
N     -1.27175484    -0.70952998     0.20172094
C     -1.63521971    -1.75073584    -0.60432127
C     -3.06923868    -2.23190503    -0.43167178
O     -0.87808527    -2.26712494    -1.40758833
H      0.98548569     1.80206435    -0.28735387
H     -0.48657721     1.46377390    -1.21789081
H     -0.59861281     1.95187077     0.48384419
H      0.60437429    -0.67393290    -0.57416529
H      1.76314971     0.13033108     1.51584824
H      0.20046763     0.23419791     2.33673955
H      0.81880852    -1.34255593     1.80929045
H     -1.95166464    -0.33303910     0.84277463
H     -3.63617639    -1.67831300     0.32166558
H     -3.58332809    -2.15269641    -1.39317074
H     -3.05298052    -3.29017818    -0.15803777
      17
Molecule       1123 -1566.60248976   CC(C)NC(N)=O
C     -0.01740769     1.55006615    -0.00105540
C     -0.02219475     0.01553065    -0.01836955
C     -1.43850343    -0.56120244     0.01079746
N      0.69503948    -0.52348477    -1.17463419
C      2.07224803    -0.56146656    -1.18075565
N      2.62052958    -0.89025008    -2.41931201
O      2.75859591    -0.31865340    -0.20463035
H      1.00966402     1.92246280    -0.00201747
H     -0.53867747     1.95431868    -0.87717908
H     -0.52090565     1.92985083     0.89410622
H      0.53337863    -0.33804602     0.85439191
H     -2.01236615    -0.24473575    -0.86944467
H     -1.41700404    -1.65437973     0.02814755
H     -1.97727051    -0.21006714     0.89557344
H      0.23844998    -0.41402320    -2.06858889
H      2.09105281    -1.52134311    -3.00302654
H      3.59667085    -1.13541291    -2.34456712
      17
Molecule       1124 -1614.69167792   CC(C)OC(C)=O
C     -0.03513271     1.52313442    -0.05984204
C      0.00473503     0.00048167     0.01817205
C     -1.37316699    -0.64433651    -0.01220768
O      0.72161315    -0.52835203    -1.13005179
C      2.06741778    -0.56569449    -1.05075962
C      2.65598295    -1.14583138    -2.31579125
O      2.70246442    -0.18876937    -0.09702766
H      0.97605687     1.93432924    -0.02869779
H     -0.52528325     1.84892037    -0.98300606
H     -0.59593630     1.92800533     0.78845687
H      0.55398330    -0.30340094     0.91368794
H     -1.91101363    -0.36912041    -0.92491285
H     -1.29349144    -1.73411494     0.02481862
H     -1.96231627    -0.31167937     0.84755025
H      2.36830011    -0.53516387    -3.17639850
H      3.74133749    -1.17870859    -2.22947721
H      2.26271853    -2.15188809    -2.48647980
      16
Molecule       1125 -1505.23771128   CC(C)OC(N)=O
C     -0.03771741     1.52114576    -0.05081146
C      0.00368828    -0.00218521     0.01298068
C      0.63303227    -0.53799047     1.29078695
O     -1.34557013    -0.53157995    -0.02120997
C     -1.90974107    -0.65506987    -1.24623055
N     -3.19826902    -1.09824784    -1.11899812
O     -1.37013112    -0.38897470    -2.29612700
H      0.97783475     1.92712181    -0.00531705
H     -0.49623670     1.84899508    -0.98607762
H     -0.60934055     1.92721337     0.79005497
H      0.52809098    -0.38770201    -0.86577177
H      0.08801440    -0.18295774     2.17129148
H      0.62572388    -1.63131013     1.29887169
H      1.67001456    -0.19860649     1.36921356
H     -3.48109892    -1.51011870    -0.24591903
H     -3.63281407    -1.43488188    -1.96093893
      17
Molecule       1127 -1596.37655905   CC(O)CC(C)=O
C      0.22867435     1.42129318     0.17818400
C      0.01116916    -0.08959184     0.22004099
O      0.14960207    -0.59721953     1.54633440
C     -1.34214387    -0.50049357    -0.40163397
C     -1.44316468    -2.01999155    -0.52713592
C     -2.12047925    -2.75753687     0.60791518
O     -0.95878082    -2.58945134    -1.47834808
H      1.18553242     1.67614440     0.64218800
H      0.23003144     1.79313789    -0.85080692
H     -0.56823404     1.94607453     0.72090268
H      0.80401744    -0.58679143    -0.34998754
H     -0.40600948    -0.06175722     2.12410845
H     -2.15698244    -0.09214294     0.20918365
H     -1.41355811    -0.07760066    -1.40820185
H     -3.15426149    -2.41282615     0.72707865
H     -2.10649049    -3.83241811     0.42409439
H     -1.58992311    -2.52289131     1.53721795
      16
Molecule       1128 -1496.13631394   CC(O)CC(N)=O
C      0.00790372     1.59875996    -0.03012390
C      0.06993157     0.07747835     0.02615453
O     -1.22611976    -0.39434357     0.32768430
C      0.57377102    -0.52148144    -1.30269426
C      0.67750020    -2.04046843    -1.24101848
N      1.63803985    -2.60050382    -2.02200640
O     -0.05868956    -2.72611381    -0.54305854
H      0.99797821     2.03104228    -0.20632868
H     -0.66585757     1.92349065    -0.82977306
H     -0.37867519     1.98654923     0.91598076
H      0.78130011    -0.21779241     0.81791469
H     -1.16844619    -1.36157725     0.26192511
H     -0.14759358    -0.26825721    -2.09064649
H      1.53713481    -0.08179169    -1.58567005
H      2.24479410    -2.05201094    -2.60473276
H      1.71164169    -3.60468383    -2.04773112
      23
Molecule       1130 -2081.97287911   CC(C)CC(C)C
C     -0.07720921     1.58726499     0.06832052
C      0.02783187     0.05577228     0.03726884
C      0.87000528    -0.44869340     1.21770226
C     -1.37981367    -0.57020811     0.00752816
C     -1.46686174    -2.10008698    -0.15398685
C     -2.92618378    -2.56083365    -0.02923354
C     -0.86174955    -2.58605484    -1.47868908
H      0.91331185     2.05421214     0.05297502
H     -0.64077458     1.96636257    -0.79084232
H     -0.58942234     1.92732736     0.97676900
H      0.54806945    -0.21811424    -0.89061785
H      0.37832023    -0.22241024     2.17195328
H      1.03425206    -1.52953951     1.17695813
H      1.85356293     0.03288776     1.23057811
H     -1.90033148    -0.28676709     0.93401568
H     -1.95091908    -0.10646947    -0.81005399
H     -0.90465336    -2.56721059     0.66598142
H     -3.54421944    -2.12714912    -0.82499327
H     -3.00704484    -3.65040874    -0.10469840
H     -3.36021265    -2.25725270     0.92937937
H      0.20247750    -2.34600548    -1.56032948
H     -0.96236273    -3.67194250    -1.57966737
H     -1.37339000    -2.12552969    -2.33290993
      21
Molecule       1131 -1896.97869508   CC(C)CC(C)O
C     -1.49923051    -0.27163755    -0.14422527
C      0.00955913    -0.11876053     0.09044926
C      0.43021691    -0.83737039     1.38005613
C      0.79017944    -0.61140536    -1.14175480
C      2.29594782    -0.34588190    -1.11319045
C      2.98807626    -0.83838850    -2.38519671
O      2.46134478     1.06333871    -0.95244903
H     -1.82172317     0.26972585    -1.04002917
H     -1.77333135    -1.32578679    -0.27661698
H     -2.07319023     0.11383046     0.70517684
H      0.23312563     0.94783631     0.20832827
H      0.27148562    -1.92008239     1.29843921
H      1.48453671    -0.66931841     1.61847477
H     -0.15844989    -0.48166352     2.23226634
H      0.63101191    -1.69085047    -1.27004995
H      0.38383250    -0.12428530    -2.03788505
H      2.73786996    -0.87163208    -0.25107663
H      2.57046108    -0.33813684    -3.26484949
H      4.06373599    -0.62813356    -2.35190344
H      2.86631098    -1.91972986    -2.50769178
H      3.40469318     1.25162020    -0.93403807
      21
Molecule       1132 -1896.03868590   CC(C)OC(C)C
C      1.39970732     0.78555591    -0.64134519
C      0.29499015    -0.04511789     0.00436633
C     -0.22163904    -1.14337213    -0.93047574
O      0.84475611    -0.60853830     1.19206799
C     -0.08261743    -0.91337392     2.23004212
C      0.52999696    -2.04480446     3.04975276
C     -0.37115712     0.32583745     3.08332814
H      2.26063972     0.15021008    -0.87316180
H      1.04983688     1.24570885    -1.57051132
H      1.73273039     1.57476952     0.03787839
H     -0.54154558     0.62227874     0.26513206
H      0.59952618    -1.80665124    -1.22057786
H     -0.99435075    -1.74911455    -0.44731158
H     -0.65582914    -0.71007941    -1.83765224
H     -1.02711606    -1.26887529     1.78874314
H      1.49181464    -1.72865242     3.46636185
H     -0.12812921    -2.32852041     3.87672016
H      0.70360366    -2.92268145     2.42181940
H      0.55209273     0.68364016     3.55022950
H     -0.78521222     1.13940815     2.47990813
H     -1.09362595     0.09506160     3.87327385
      19
Molecule       1133 -1712.15393861   CC(O)CC(C)O
C     -0.06563238     1.53978805    -0.01952953
C     -0.00145623     0.01259773    -0.02141173
O      0.72071854    -0.46757540    -1.15931863
C      0.71849776    -0.54019022     1.20749778
C      0.65147862    -2.06296487     1.31133138
C      1.51370844    -2.60645365     2.45046107
O     -0.72660481    -2.39123073     1.51150605
H      0.94235361     1.96683923     0.00623419
H     -0.56740051     1.90998930    -0.92116438
H     -0.62470787     1.90985285     0.84629804
H     -1.02209312    -0.39638100    -0.02822375
H      0.22831554    -0.21959812    -1.94757388
H      1.76790695    -0.22515019     1.16745042
H      0.27415864    -0.10944932     2.11255963
H      0.99957770    -2.48295826     0.35663783
H      2.57020373    -2.36340866     2.29580968
H      1.19432046    -2.18470312     3.40920508
H      1.43058061    -3.69758785     2.51588582
H     -0.80998988    -3.34889647     1.47654131
      16
Molecule       1134 -1530.35628781   CC1(C)CC(=N)O1
C     -0.34406924     1.61851790    -0.05882808
C     -0.00297647     0.13886605    -0.07253076
C     -1.17079395    -0.75178296     0.31327546
C      0.85912865    -0.34929394    -1.26678682
C      1.92826314    -0.55768659    -0.21877819
N      3.11225224    -0.97345845    -0.23670868
O      1.14934386    -0.12161497     0.82840886
H      0.53313583     2.22299936    -0.30519622
H     -1.13038245     1.83478348    -0.78959727
H     -0.70362971     1.92068505     0.92957505
H     -1.99166211    -0.63444957    -0.40191046
H     -0.87118539    -1.80327495     0.32680658
H     -1.54344261    -0.48733058     1.30762332
H      0.51706080    -1.26151587    -1.75898749
H      1.09777729     0.40343902    -2.02035209
H      3.51626141    -0.96704502     0.70179101
      17
Molecule       1135 -1645.26017419   CC1(C)CC(=O)C1
C     -0.36276472     1.59867914    -0.04086555
C      0.03056867     0.12502883     0.01429825
C     -1.17668002    -0.78570353    -0.21696256
C      1.25174845    -0.26999081    -0.89105912
C      1.92026764    -0.87928993     0.34858686
O      2.87322796    -1.58411002     0.51490460
C      0.85372795    -0.29479241     1.28439722
H      0.50282487     2.24924965     0.12492067
H     -0.79222144     1.85614720    -1.01568529
H     -1.11055427     1.83631104     0.72420847
H     -1.62784831    -0.59821003    -1.19765055
H     -0.89409161    -1.84355588    -0.17732076
H     -1.94656787    -0.61807068     0.54437015
H      1.06523895    -0.95698753    -1.72152052
H      1.81374617     0.58972367    -1.27281987
H      1.24070247     0.55401599     1.85925958
H      0.38806991    -0.99918347     1.97967574
      16
Molecule       1136 -1542.10765764   CC1(C)CC(=O)N1
C     -0.06073457     1.54649852     0.01192887
C     -0.03722217     0.01918257    -0.01874882
C     -1.41538589    -0.57899607     0.25901849
C      0.72029338    -0.60595795    -1.23882663
C      1.74023334    -1.13882176    -0.20508434
O      2.74994542    -1.79029496    -0.23813566
N      1.03290269    -0.56517115     0.82071028
H      0.93313678     1.95654279    -0.18860132
H     -0.75521811     1.93740405    -0.73884259
H     -0.38966295     1.91325486     0.99075754
H     -2.14192823    -0.23782575    -0.48562981
H     -1.37949992    -1.67178120     0.23272748
H     -1.78301186    -0.27361354     1.24513010
H      0.17862208    -1.38625912    -1.77677911
H      1.13570856     0.11090691    -1.94960484
H      1.19087662    -0.55586294     1.81830011
      15
Molecule       1137 -1481.52538346   CC1(C)CC(=O)O1
C     -0.30041703     1.61914991    -0.04249455
C     -0.00924399     0.12915017    -0.07331385
C     -1.20616619    -0.72939457     0.29561722
C      0.84431138    -0.37136188    -1.26330706
C      1.90546420    -0.62681727    -0.19559157
O      3.01666642    -1.04747386    -0.14060511
O      1.12851606    -0.17863436     0.83668165
H      0.59756776     2.19774868    -0.27597883
H     -1.07509823     1.87011935    -0.77427424
H     -0.65482030     1.92011181     0.94781422
H     -2.01879719    -0.57687411    -0.42200855
H     -0.94037978    -1.79006395     0.29815759
H     -1.57490692    -0.46554525     1.29126003
H      0.48878037    -1.27168187    -1.76764742
H      1.12507328     0.37832917    -2.00524563
      15
Molecule       1138 -1460.14425332   CC1(O)CC(=O)C1
C     -0.26295304     1.57136079    -0.04744542
C      0.01046652     0.07243612    -0.00346871
O     -1.17644338    -0.68116531    -0.15691941
C      1.21677812    -0.38024116    -0.90445006
C      2.03115550    -0.56921743     0.38313929
O      3.19655981    -0.71358400     0.61365799
C      0.78565590    -0.40139751     1.26187717
H      0.65045721     2.14955051     0.12525096
H     -0.65732257     1.86552982    -1.02796193
H     -0.99680825     1.84591855     0.71613355
H     -1.62603780    -0.37724710    -0.95300492
H      1.00969915    -1.33928857    -1.39024298
H      1.61661833     0.32264279    -1.64020699
H      0.86245800     0.28337308     2.10977896
H      0.40699927    -1.36726903     1.61133095
      19
Molecule       1139 -1758.99250039   CC1(C)CC(O)C1
C     -0.61782116     1.59935984    -0.05300132
C     -0.03074963     0.19301302     0.01696601
C     -1.11642724    -0.85950219    -0.22800939
C      1.24574252    -0.06453320    -0.84948804
C      1.87719673    -0.80623417     0.35736020
O      3.24926597    -0.66215471     0.62943672
C      0.83020380    -0.13194926     1.28174133
H      0.14945397     2.36139572     0.12065209
H     -1.06451420     1.79315415    -1.03553449
H     -1.40279691     1.73827340     0.69997846
H     -1.57352328    -0.72676612    -1.21535696
H     -0.71741659    -1.87804918    -0.18241574
H     -1.91222472    -0.78169577     0.52169954
H      1.12892124    -0.61273037    -1.78847685
H      1.78361708     0.86865359    -1.05445134
H      1.71267358    -1.88511100     0.29115634
H      3.44017130     0.27948462     0.69647392
H      1.24071344     0.78057126     1.73001057
H      0.37602488    -0.73488097     2.07298296
      17
Molecule       1140 -1574.49593137   CC1(O)CC(O)C1
C      0.44732259     1.33993244     0.09504242
C     -0.07126305    -0.08824860    -0.02276241
O     -1.47233845    -0.11683929    -0.22526346
C      0.78399103    -0.99042615    -0.97347532
C      1.48545471    -1.58888310     0.26620228
O      2.73754644    -0.94526739     0.44953956
C      0.34273691    -1.01510512     1.15043059
H      1.52145752     1.34211112     0.29458103
H      0.27745930     1.89099432    -0.83945432
H     -0.06899205     1.86669180     0.90440316
H     -1.68763054     0.51880151    -0.91646577
H      0.14842190    -1.72279901    -1.47606221
H      1.44096943    -0.50237734    -1.69739329
H      1.60466259    -2.67942124     0.28063796
H      3.04906775    -1.15525468     1.33607736
H      0.63266996    -0.54103740     2.09282819
H     -0.43939291    -1.75476772     1.33873244
      21
Molecule       1141 -1945.42493613   CC1CC(C)(C)C1
C     -0.88197711     1.06600201    -0.46069864
C      0.13486064    -0.03470963    -0.19903522
C      1.42875327    -0.07415265    -1.05951288
C      2.25747005    -0.40782586     0.22325732
C      2.51323175    -1.91010684     0.36794463
C      3.54858729     0.38169412     0.41466473
C      1.02948967     0.06280410     1.06835171
H     -0.40674325     2.05367025    -0.43503201
H     -1.35303502     0.94970419    -1.44356998
H     -1.67880922     1.06135240     0.29195778
H     -0.36704119    -1.00782521    -0.23057127
H      1.47021294    -0.79447319    -1.88228513
H      1.67757519     0.91660985    -1.45536010
H      3.23935299    -2.25768854    -0.37626649
H      2.91325455    -2.14587562     1.36107514
H      1.59554903    -2.49252663     0.23317718
H      3.37533676     1.45835673     0.31300580
H      3.97796205     0.20483425     1.40830696
H      4.30336215     0.09334485    -0.32704788
H      1.14155080     1.10047293     1.40137086
H      0.75432073    -0.54891799     1.93299757
      19
Molecule       1142 -1763.75717979   CC1CC(C)(C)O1
C     -0.41855689     1.23926767     0.99504442
C      0.25202338    -0.01859041     0.47935644
C      0.57228876    -0.12203347    -1.02618404
C      2.04110486    -0.31927819    -0.56849450
C      2.57773788    -1.73713955    -0.73351945
C      3.04051293     0.72811941    -1.03819043
O      1.65762843    -0.07894359     0.81975136
H      0.07203004     2.13362734     0.59841183
H     -1.47391005     1.25979512     0.70047273
H     -0.36847549     1.27819056     2.08795487
H     -0.27200744    -0.90372717     0.86849364
H      0.12131734    -0.95824777    -1.56375679
H      0.39708220     0.80124021    -1.58426327
H      2.79751892    -1.95178392    -1.78524625
H      3.50001112    -1.86324916    -0.15729400
H      1.85090838    -2.47271193    -0.37667601
H      2.64673987     1.73614285    -0.88214531
H      3.97819764     0.63830290    -0.47970826
H      3.26347531     0.60229093    -2.10354093
      19
Molecule       1143 -1761.58223197   CC1CC(C)(O)C1
C      0.07596421     1.59150882     0.03181954
C      0.06446866     0.07052339     0.02354991
C      1.08133879    -0.67567051    -0.88682006
C      1.32135035    -1.69869157     0.25018375
C      0.53718195    -2.99764491     0.09399227
O      2.70254170    -1.95934825     0.43011805
C      0.66727701    -0.68596215     1.24180303
H      1.08393110     1.97388987     0.22888633
H     -0.25206911     1.99817513    -0.93164111
H     -0.58962202     1.99141990     0.80525873
H     -0.95186609    -0.28716141    -0.17510904
H      0.73318047    -1.06109268    -1.84900074
H      1.98699620    -0.08315101    -1.04495440
H      0.93857281    -3.58562858    -0.73743530
H      0.60167062    -3.60262136     1.00779375
H     -0.52358060    -2.80649934    -0.09698202
H      2.79550877    -2.60721977     1.13726393
H      1.44492520    -0.09400222     1.73360154
H     -0.02037791    -1.07796068     1.99730984
      18
Molecule       1144 -1630.80423855   CN1CC(C)(O)C1
C     -0.00460015     1.53342275     0.03066180
N     -0.00711638     0.09209147     0.09459470
C     -1.24397225    -0.59806826     0.50361303
C     -0.39759088    -1.59926022     1.32800950
C     -0.85009991    -1.92968492     2.74145366
O     -0.22099024    -2.77598799     0.55753847
C      0.76255758    -0.57054256     1.16133003
H      1.00097462     1.89405451    -0.21178135
H     -0.68055680     1.87237307    -0.76190948
H     -0.32053145     2.01643002     0.97726549
H     -1.90379584     0.01328320     1.14096873
H     -1.82629075    -1.02984515    -0.31658782
H     -1.76473899    -2.53031753     2.71473339
H     -0.08092428    -2.50842325     3.26901591
H     -1.04221980    -1.02524174     3.32565522
H      0.43458252    -3.32482048     1.00167905
H      1.73364224    -0.97201459     0.84756536
H      0.90312756     0.05288227     2.06061588
      21
Molecule       1145 -1942.59675095   CC1(C)CC1(C)C
C     -0.05520635     1.51673629    -0.04302400
C     -0.00360605    -0.00243911     0.00806900
C     -1.24020367    -0.62234169    -0.62413928
C      1.33375230    -0.68563752    -0.20413444
C      0.69435769    -0.70490234     1.17104800
C      1.33836426     0.11409859     2.27903647
C      0.15349322    -2.02508204     1.69807964
H      0.85985387     1.98785887     0.32067104
H     -0.20535190     1.85340360    -1.07581025
H     -0.89088930     1.90637815     0.55129018
H     -1.36767130    -0.24773179    -1.64685959
H     -1.19006087    -1.71119947    -0.68265679
H     -2.14679296    -0.35895004    -0.06546451
H      1.35078464    -1.61058360    -0.77300312
H      2.20940318    -0.06053348    -0.35212922
H      1.81483208     1.02607875     1.91458218
H      0.60218198     0.40245091     3.03948775
H      2.11215001    -0.47750946     2.78281390
H      0.94799382    -2.57816423     2.21325508
H     -0.65344640    -1.86298725     2.42331657
H     -0.23299139    -2.67376539     0.90979142
      19
Molecule       1146 -1758.10833955   CC1(C)CC1(C)O
C     -0.05065498     1.51633417    -0.05366250
C     -0.00046762     0.00100925     0.03172917
C     -1.24727349    -0.66812590    -0.52021361
C      1.33627022    -0.69251040    -0.20235793
C      0.71849241    -0.67097165     1.18037605
C      1.36723059     0.10148252     2.30882595
O      0.10946879    -1.86131043     1.62608898
H      0.87893074     1.99088329     0.26965057
H     -0.23208192     1.82803544    -1.08894756
H     -0.86514967     1.92173459     0.55831705
H     -1.37021178    -0.42573122    -1.58229601
H     -1.20380330    -1.75180481    -0.41057522
H     -2.14301859    -0.31649072     0.00526418
H      1.32260428    -1.63896600    -0.73323278
H      2.21268041    -0.07898515    -0.38948630
H      1.84736641     1.01991003     1.96504826
H      0.62828768     0.35960751     3.07446139
H      2.14232625    -0.51163872     2.78626429
H      0.81124711    -2.46026276     1.90399587
      19
Molecule       1147 -1762.36222624   CC1(C)OC1(C)C
C     -0.04895940     1.52073700    -0.06157896
C     -0.05844021     0.00853574     0.07390715
C     -1.22172037    -0.62548911    -0.66774718
O      1.21634727    -0.63581715    -0.11039429
C      0.62261707    -0.68212590     1.20093724
C      1.36557302     0.08609195     2.27936713
C      0.19275879    -2.05984189     1.67255099
H      0.83301685     1.97617765     0.38705179
H     -0.06222921     1.79538530    -1.12217710
H     -0.94101845     1.95580489     0.40279028
H     -1.20958658    -0.30426371    -1.71519028
H     -1.18353400    -1.71404211    -0.65503072
H     -2.17618283    -0.30464302    -0.23559299
H      1.75627568     1.03818184     1.92238733
H      0.71156809     0.27698472     3.13757899
H      2.21349958    -0.50857711     2.63695899
H      1.06353705    -2.60886154     2.04778366
H     -0.52607124    -1.97952055     2.49566789
H     -0.25539690    -2.65405382     0.87716124
      17
Molecule       1148 -1573.65255865   CC1(O)CC1(C)O
C     -0.09200382     1.52676244    -0.09899581
C      0.04514588     0.03021949     0.04370683
O     -1.11772178    -0.67581630    -0.34529495
C      1.37078511    -0.67489418    -0.18916373
C      0.74453002    -0.64958419     1.19955005
C      1.39884721     0.10763884     2.32783764
O      0.15569230    -1.82858083     1.66528142
H      0.79564921     2.04965820     0.26476519
H     -0.22906343     1.80064931    -1.15226449
H     -0.96087335     1.88893140     0.45957983
H     -1.08384108    -0.81863278    -1.29699537
H      1.34272205    -1.62662303    -0.71044598
H      2.24761671    -0.06590908    -0.38656877
H      1.93564034     0.99014913     1.97236294
H      0.65460691     0.42139288     3.06669056
H      2.11864369    -0.54490845     2.83245303
H     -0.62429203    -1.97080693     1.11030681
      19
Molecule       1149 -1793.43900518   CC12CC(C)(C1)C2
C     -0.01447530     1.47062845     0.01598916
C      0.00118462    -0.03436588    -0.00021235
C      0.62187060    -0.96410192    -1.08728144
C      0.02120594    -1.93004726    -0.02072867
C      0.03732876    -3.43503460    -0.03714517
C      0.63816933    -0.98713957     1.05700706
C     -1.22674815    -0.99537913    -0.00142291
H      1.00341919     1.87643051     0.01106901
H     -0.53750527     1.87005874    -0.86021832
H     -0.52157508     1.85104127     0.90983729
H      0.14047430    -0.95854390    -2.07103527
H      1.71310295    -0.95158407    -1.17864168
H      1.06356538    -3.81905994    -0.05024847
H     -0.46175252    -3.84535937     0.84794271
H     -0.47702523    -3.82632183    -0.92211881
H      1.73070543    -0.97642050     1.13240573
H      0.17182609    -1.00278181     2.04779929
H     -1.83837412    -1.01167445     0.90688466
H     -1.85144947    -0.99223678    -0.90098654
      17
Molecule       1150 -1603.16370146   CC12CC(C)(C1)O2
C     -0.12666884     1.40904157     0.01356762
C      0.08012501    -0.07280659    -0.00271826
C      0.66599255    -0.98167008    -1.11456611
C      0.03864303    -1.87815886    -0.01537816
C     -0.23598605    -3.34902972    -0.01985457
C      0.71913054    -0.99817399     1.06538203
O     -1.12416698    -0.94849420     0.02000658
H      0.83750023     1.92700301    -0.00561067
H     -0.70711927     1.72568342    -0.85836889
H     -0.66448892     1.71207023     0.91710635
H      0.12213350    -0.96253168    -2.06083683
H      1.75192473    -1.00571547    -1.24435929
H      0.70336503    -3.91039030    -0.04756456
H     -0.78666715    -3.63991876     0.87991865
H     -0.83083960    -3.62619819    -0.89551786
H      1.81008770    -1.02377110     1.14173760
H      0.22202476    -0.99357454     2.03720612
      17
Molecule       1151 -1608.33751704   CC12CC(O)(C1)C2
C     -0.01015689     1.45418725     0.00525752
C     -0.00189756    -0.04972197     0.00527695
C      0.61744949    -0.99289712    -1.07700121
C      0.01333855    -1.92137632    -0.00347137
O      0.06740745    -3.30029605    -0.08540825
C      0.63687380    -0.98675875     1.07818332
C     -1.24273146    -0.99708373     0.01155112
H      1.00962787     1.85410121    -0.00313886
H     -0.53078045     1.84562685    -0.87547301
H     -0.51601812     1.84535806     0.89474664
H      0.13251027    -0.99784007    -2.05729148
H      1.70771690    -0.98917249    -1.16340062
H     -0.37074031    -3.66794292     0.68957724
H      1.72824940    -0.97874332     1.14910966
H      0.16547448    -0.98682075     2.06646420
H     -1.84941995    -0.99791283     0.92305799
H     -1.86333496    -0.99844172    -0.88903058
      15
Molecule       1152 -1421.26439413   OC12CC(O)(C1)C2
O     -0.07444066     1.32072375     0.01881328
C      0.02031640    -0.05522497    -0.00317685
C      0.66143942    -1.00459486     1.06243036
C      0.03584773    -1.90868034    -0.02411695
O      0.08452554    -3.28593220     0.03510905
C     -1.22071529    -0.97670639    -0.00502708
C      0.64860007    -0.96441652    -1.10730363
H      0.81629272     1.68711920     0.01649237
H      1.75321408    -1.01069787     1.12852730
H      0.18792207    -1.02520610     2.04690914
H     -0.36418961    -3.63985451    -0.74016555
H     -1.82298544    -0.98652706     0.90657074
H     -1.83767760    -0.95716871    -0.90799420
H      0.16022809    -0.94836347    -2.08591479
H      1.73926993    -0.96343979    -1.19030530
      15
Molecule       1153 -1513.95695535   CC(C)(C#C)C#C
C     -0.02550280     1.54213331    -0.00046991
C     -0.00222200    -0.01021898    -0.00548062
C      0.74809878    -0.52844369     1.25103538
C     -1.38271696    -0.51876999     0.00652304
C     -2.51548600    -0.91645841     0.04857852
C      0.68784119    -0.48373173    -1.21549408
C      1.28182232    -0.85241231    -2.19240370
H      0.99758786     1.92757724    -0.00844663
H     -0.55048319     1.92179752    -0.87917367
H     -0.53634885     1.90167450     0.89681067
H      0.24122319    -0.17963108     2.15477858
H      0.77274082    -1.61984333     1.26146904
H      1.77516910    -0.15365024     1.24953826
H     -3.51461450    -1.27563517     0.07101939
H      1.79320795    -1.18691390    -3.06094468
      14
Molecule       1154 -1431.43004753   CC(C)(C#C)C#N
C     -0.01951205     1.54680855    -0.00443665
C     -0.00462935    -0.00483528     0.00489782
C      0.75632860    -0.53015552     1.25101722
C     -1.37916041    -0.52099981     0.00042462
C     -2.50940850    -0.92451270     0.03131625
C      0.69216204    -0.47890371    -1.20985430
N      1.26352013    -0.83301097    -2.14941719
H      1.00385002     1.93060985    -0.01165311
H     -0.54532882     1.92406098    -0.88335702
H     -0.53054489     1.90574200     0.89210297
H      0.24918200    -0.18170150     2.15387615
H      0.77905233    -1.62135276     1.25974109
H      1.78261063    -0.15417181     1.24854776
H     -3.50714206    -1.28914143     0.04446698
      13
Molecule       1155 -1346.73509450   CC(C)(C#N)C#N
C     -0.02880348     1.54802149    -0.00570110
C      0.00295660    -0.00288858     0.00346344
C      0.75001410    -0.53614159     1.25404351
C     -1.37993289    -0.51807484     0.00629404
N     -2.46922768    -0.89894310     0.04767787
C      0.68640986    -0.48278033    -1.21325346
N      1.25904207    -0.83697521    -2.15132325
H      0.99397078     1.93151164    -0.01321350
H     -0.55433294     1.92263879    -0.88567836
H     -0.53939427     1.90534532     0.89140753
H      0.24256728    -0.18647575     2.15594154
H      0.77200113    -1.62717792     1.26006598
H      1.77574024    -0.16055634     1.25099023
      13
Molecule       1156 -1307.74918621   CC(N)(C#C)C#N
C     -0.01074603     1.54602148     0.01178331
C     -0.00160799     0.00046306     0.01896055
N      0.69187909    -0.45888864     1.23259419
C     -1.37492397    -0.51991634     0.02573602
C     -2.50046422    -0.93571501     0.03346453
C      0.67741643    -0.47975088    -1.21890335
N      1.26093999    -0.85441612    -2.14397730
H      1.01609441     1.92227868    -0.00349601
H     -0.53662016     1.92441938    -0.86634247
H     -0.50878161     1.89270357     0.91856627
H      0.68271883    -1.47411238     1.27095786
H      1.66629200    -0.17107372     1.18964047
H     -3.49560303    -1.30794871     0.03838341
      12
Molecule       1157 -1222.29808427   CC(N)(C#N)C#N
C     -0.01510388     1.54485267     0.00908157
C      0.01083948    -0.00044023     0.01844842
N      0.76208176    -0.46301465     1.18824318
C     -1.38599021    -0.51352380    -0.00462126
N     -2.46967932    -0.91015224     0.05549643
C      0.70239572    -0.48692169    -1.19511238
N      1.24730422    -0.85334564    -2.14426503
H      1.01230171     1.91171180     0.02402547
H     -0.53001305     1.91816062    -0.87745727
H     -0.54166360     1.90179141     0.89805673
H      0.29781699    -0.13855581     2.03206236
H      0.77808989    -1.47830643     1.22303867
      13
Molecule       1158 -1326.45900854   CC(O)(C#C)C#C
C      0.00291026     1.53753500     0.04727922
C     -0.00238455    -0.00077018    -0.00541828
O      0.69690999    -0.42526527     1.16784007
C     -1.38500041    -0.51487174     0.00446391
C     -2.50762708    -0.94133131     0.03940810
C      0.68729147    -0.48011525    -1.21809742
C      1.27106791    -0.87796340    -2.18984817
H      1.03690688     1.88827331     0.05493787
H     -0.51574407     1.94922208    -0.81995812
H     -0.49869825     1.86249456     0.96107040
H      0.71111066    -1.38932199     1.16426369
H     -3.50008017    -1.31904363     0.06606291
H      1.78340132    -1.23044917    -3.05101450
      12
Molecule       1159 -1242.74234277   CC(O)(C#C)C#N
C      0.01020929     1.53907266     0.03968064
C     -0.00805734     0.00145983     0.00963966
O      0.70684836    -0.42640368     1.16005348
C     -1.38445846    -0.51681176     0.00592255
C     -2.50414692    -0.94944974     0.03277906
C      0.68469121    -0.48034519    -1.21813952
N      1.24312704    -0.86058619    -2.15518698
H      1.04616292     1.88337796     0.05867577
H     -0.49509956     1.94547732    -0.83781099
H     -0.50105451     1.87358320     0.94411994
H      0.63108463    -1.38597582     1.22440123
H     -3.49543274    -1.33233087     0.05016943
      11
Molecule       1160 -1156.51940418   CC(O)(C#N)C#N
C     -0.00188755     1.53748125     0.03955562
C      0.00464456     0.00034799     0.00646560
O      0.69315690    -0.43133439     1.16141495
C     -1.38729162    -0.51764305     0.00273144
N     -2.46731251    -0.92470929     0.03765191
C      0.68737404    -0.48249296    -1.22093642
N      1.25035863    -0.86175847    -2.15505320
H      1.03104029     1.88950656     0.04544157
H     -0.52259386     1.93825101    -0.83149940
H     -0.50479064     1.86345833     0.95154479
H      0.71825913    -1.39640142     1.17533930
      15
Molecule       1161 -1492.11460575   CC(C)(C=O)C#C
C      0.01164482     1.60089146    -0.02283401
C      0.01898019     0.06369086    -0.04788847
C      0.65780062    -0.51740552     1.24090252
C     -1.41903307    -0.48481141    -0.11752650
O     -2.40979403     0.18777509    -0.03461706
C      0.72075024    -0.45225487    -1.22440301
C      1.26596949    -0.89809345    -2.19908107
H      1.03279366     1.98205957     0.05572420
H     -0.44260027     2.00166975    -0.93123733
H     -0.57021652     1.95682043     0.83071544
H      0.13809825    -0.13439455     2.12431731
H      0.60905454    -1.61004086     1.24941190
H      1.70934156    -0.22508503     1.29706545
H     -1.46685875    -1.58961162    -0.23894804
H      1.75851826    -1.27919982    -3.05955553
      14
Molecule       1162 -1408.80017355   CC(C)(C=O)C#N
C      0.02051683     1.60710317    -0.05909871
C      0.00125688     0.07014742    -0.06599643
C      0.64065611    -0.51812884     1.22020631
C     -1.44630321    -0.46512869    -0.12467816
O     -2.41450108     0.21712275     0.05919661
C      0.70955330    -0.45898268    -1.23868879
N      1.24966250    -0.88907176    -2.16595561
H      1.04506811     1.97421853     0.03503994
H     -0.41364956     2.00804967    -0.97719110
H     -0.57161727     1.97162265     0.78256319
H      0.11960757    -0.12644604     2.09801598
H      0.58194389    -1.60994445     1.23236383
H      1.69353232    -0.23232885     1.27781418
H     -1.51840441    -1.55712352    -0.31627510
      13
Molecule       1163 -1304.10461121   CC(O)(C=O)C#C
C      0.08816751     1.57599673     0.15021679
C      0.01483900     0.04749634     0.08529421
O      0.61245078    -0.57214958     1.22349454
C     -1.45319607    -0.44214336     0.12684862
O     -2.39981365     0.23203210    -0.16550445
C      0.59240290    -0.47621731    -1.15746367
C      1.07085303    -0.92573627    -2.16508963
H      1.12329736     1.91096232     0.04572018
H     -0.51311390     2.01704923    -0.64720883
H     -0.30287084     1.91174290     1.11357101
H      1.56556412    -0.58965836     1.08669699
H     -1.53472405    -1.49760842     0.45953446
H      1.49271077    -1.31638990    -3.05869026
      12
Molecule       1164 -1218.97667665   CC(O)(C=O)C#N
C      0.12591073     1.55501440     0.23513798
C      0.02850448     0.03596028     0.04007217
O      0.79067930    -0.55805328     1.08093127
C     -1.44901370    -0.38172467     0.20986346
O     -2.18464180    -0.72082758    -0.67134523
C      0.53708197    -0.36216858    -1.28538554
N      0.96574814    -0.70037061    -2.30290996
H      1.17597663     1.85354271     0.21108908
H     -0.42129508     2.08136609    -0.54962118
H     -0.29146511     1.81807519     1.21088186
H      0.85598486    -1.50692691     0.91859390
H     -1.75595257    -0.33192660     1.27787464
      15
Molecule       1165 -1466.88056747   CC(C)(C=O)C=O
C      0.12573847     1.70191058     0.05778009
C      0.04337753     0.15893193    -0.01863451
C      0.49699086    -0.48680922     1.29992309
C     -1.38889644    -0.23142379    -0.37406919
O     -2.11232467    -0.87763845     0.33630803
C      0.97523523    -0.30047978    -1.13612043
O      0.64436024    -0.94668431    -2.09542450
H      1.16580078     2.02401892     0.17388916
H     -0.27484809     2.17255651    -0.84594325
H     -0.44037319     2.06964432     0.91841243
H     -0.13020714    -0.13479991     2.12241746
H      0.40777766    -1.57486199     1.25619132
H      1.53691728    -0.22675618     1.52159141
H     -1.73657450     0.15852237    -1.35442702
H      2.03481563     0.01646403    -0.98838431
      13
Molecule       1166 -1284.72147122   CC(O)(C=O)C=O
C      0.27626252     1.51355758     0.54365793
C      0.09132935     0.08038705     0.00817552
O      0.58951093    -0.88157030     0.89389453
C     -1.39714913    -0.16601534    -0.23874096
O     -1.98188409    -1.05891581     0.32116357
C      0.80002760    -0.06310401    -1.35124007
O      0.70102315     0.73396739    -2.24552653
H      1.32791182     1.66262677     0.80019264
H     -0.00760398     2.24328924    -0.21797222
H     -0.32453459     1.66409971     1.44431726
H     -0.16760199    -1.43904296     1.13820614
H     -1.89108941     0.52290499    -0.94884540
H      1.40697612    -0.99078643    -1.42083718
      17
Molecule       1167 -1611.55287555   CC(C)(CO)C#C
C     -0.02155025     1.55436311     0.02297919
C      0.00119714     0.00889507     0.02377105
C      0.75009192    -0.51131986     1.27178334
C     -1.44541696    -0.53644603     0.01560363
O     -2.10347835    -0.07551010     1.18523044
C      0.66255180    -0.47812425    -1.19045068
C      1.19789995    -0.88162464    -2.18875015
H      0.99609297     1.95336455     0.04182139
H     -0.51922330     1.93524178    -0.87369360
H     -0.56228806     1.91534173     0.90063609
H      0.22548585    -0.19332907     2.17547471
H      0.80280998    -1.60400213     1.26597879
H      1.77146199    -0.12229059     1.29658210
H     -1.95333923    -0.18600125    -0.89507457
H     -1.41187711    -1.63545194    -0.01918613
H     -3.00289145    -0.41411875     1.17809716
H      1.67662759    -1.23457117    -3.06838781
      16
Molecule       1168 -1529.98354719   CC(C)(CO)C#N
C     -0.01982225     1.55300326     0.01291509
C     -0.00842092     0.00841166     0.02908607
C      0.75396479    -0.51843594     1.26495010
C     -1.45537553    -0.53915057     0.01740916
O     -2.09936872    -0.07159463     1.18800540
C      0.64913785    -0.48372501    -1.19153308
N      1.15980109    -0.87382125    -2.15241213
H      0.99918646     1.94756693     0.02695703
H     -0.52180236     1.93212827    -0.88163341
H     -0.55507021     1.91568418     0.89242691
H      0.23415490    -0.19694249     2.16938494
H      0.80167793    -1.61097242     1.25993897
H      1.77568470    -0.13112654     1.28331122
H     -1.96457096    -0.18855523    -0.89227255
H     -1.42314527    -1.63805763    -0.01550472
H     -3.00070056    -0.40559298     1.19249982
      16
Molecule       1169 -1472.11650648   CC(N)(CN)C#N
C     -0.03406396     1.56337741    -0.01121037
C      0.02411338     0.02372528     0.03539613
N      0.83773262    -0.37252259     1.19445646
C     -1.41607934    -0.57982767     0.07513863
N     -2.08053587    -0.18986402     1.31847298
C      0.67745020    -0.47300201    -1.18860841
N      1.15416479    -0.88114842    -2.15883763
H      0.97531206     1.97336904    -0.06776703
H     -0.61360343     1.91356229    -0.87005300
H     -0.50043773     1.93123456     0.90720633
H      0.24097970    -0.24459897     2.01109462
H      1.04078354    -1.36783712     1.14432790
H     -1.95931930    -0.28799574    -0.83609127
H     -1.32227596    -1.67012470     0.05886898
H     -2.57169100     0.69014018     1.20810830
H     -2.77495220    -0.87895918     1.58115558
      15
Molecule       1170 -1410.62999116   CC(N)(CO)C#N
C     -0.03727368     1.54785227     0.00782524
C     -0.04167776     0.01162932    -0.00438767
N      0.55332720    -0.48320760     1.24931486
C     -1.49709399    -0.53463717    -0.03825474
O     -2.20162880    -0.12666850     1.10524325
C      0.68194608    -0.48566920    -1.19394352
N      1.25186371    -0.90839775    -2.10716870
H      0.98061976     1.93530954     0.10921731
H     -0.45931186     1.93885775    -0.92074874
H     -0.64412611     1.89408311     0.84594744
H      0.76417940    -1.47473500     1.17441449
H      1.43037082    -0.00877096     1.44028882
H     -2.02193603    -0.14530335    -0.91524133
H     -1.45596025    -1.63228219    -0.13049609
H     -1.60748528    -0.30338424     1.84914427
      15
Molecule       1171 -1409.61091579   CC(O)(CN)C#N
C      0.13440576     1.57264217    -0.03384206
C      0.01336966     0.03715374    -0.02670123
O      0.63582262    -0.50827015     1.11795235
C     -1.47433126    -0.42640474    -0.05860902
N     -2.05841671    -0.18750606     1.26253269
C      0.69149460    -0.51018146    -1.21969267
N      1.18651783    -0.91878366    -2.18004945
H      1.18539442     1.85855285     0.04022461
H     -0.28849179     2.00600121    -0.94517389
H     -0.39096373     1.98046713     0.83500829
H     -0.07614445    -0.51353545     1.78186497
H     -2.00079918     0.06713968    -0.88581564
H     -1.48552700    -1.50256865    -0.24792846
H     -2.46446425     0.73845005     1.33245303
H     -2.79303565    -0.85496995     1.46171244
      15
Molecule       1172 -1428.01263096   CC(O)(CO)C#C
C      0.01316072     1.52540845     0.04298044
C     -0.07282497    -0.00685836    -0.02263187
O      0.42572458    -0.59121036     1.19098140
C     -1.54353936    -0.48430667    -0.06934847
O     -2.24406427    -0.08657311     1.08685672
C      0.65751155    -0.52570444    -1.18507397
C      1.25641055    -0.95032079    -2.13718587
H      1.04843412     1.84598192     0.19614671
H     -0.34274844     1.97246772    -0.88936342
H     -0.60547210     1.88228594     0.86875340
H      1.34130538    -0.31563669     1.30388567
H     -2.04771562    -0.03792597    -0.93049368
H     -1.54360352    -1.57633958    -0.19439455
H     -1.72007671    -0.40289209     1.83316623
H      1.78493569    -1.32852133    -2.97747926
      14
Molecule       1173 -1343.12126747   CC(O)(CO)C#N
C     -0.00810039     1.53819162    -0.00204843
C     -0.01133438    -0.00136656    -0.01802461
O      0.66883901    -0.51440482     1.11256564
C     -1.45428515    -0.57857731    -0.03248704
O     -2.05256277    -0.39839251     1.24173233
C      0.68615224    -0.48190042    -1.22672970
N      1.18743191    -0.84148020    -2.20323217
H      1.01753428     1.90261569     0.07865183
H     -0.46229326     1.95148707    -0.90737581
H     -0.56221977     1.89442328     0.87236241
H     -0.01028849    -0.58795721     1.79929664
H     -2.04500357    -0.12898442    -0.83909895
H     -1.40043340    -1.65757484    -0.19576877
H     -2.39041262     0.50078432     1.30352035
      19
Molecule       1174 -1798.59148543   CCC(C)(C)C#C
C     -0.09113135     1.55053678     0.14039620
C      0.01262915     0.03000478    -0.01677408
C      0.74046754    -0.47927853    -1.29698420
C      0.00683197    -0.01737459    -2.57764635
C      2.20868168     0.00506957    -1.33468673
C      0.73194459    -1.94691459    -1.25546174
C      0.72151173    -3.14886393    -1.21571560
H      0.89181060     2.02832108     0.19153297
H     -0.64778812     2.01343089    -0.67993378
H     -0.61871880     1.79285824     1.06827763
H      0.53209216    -0.39000423     0.85217076
H     -0.99331744    -0.40510223    -0.00907780
H      0.03798974     1.07201417    -2.67207462
H      0.47877848    -0.44748118    -3.46529731
H     -1.04006745    -0.33446738    -2.56454952
H      2.74311431    -0.29573775    -0.42880366
H      2.73157317    -0.42460435    -2.19353095
H      2.25649345     1.09461772    -1.41979948
H      0.71360622    -4.21003175    -1.18354941
      18
Molecule       1175 -1717.45451109   CCC(C)(C)C#N
C      0.12632844     1.55870160     0.00922069
C     -0.01273649     0.03358243     0.00227464
C     -1.47385703    -0.50731872     0.01338309
C     -2.23216470    -0.08069969     1.29054639
C     -2.25648847    -0.06711204    -1.24433945
C     -1.38595316    -1.97871518     0.00459232
N     -1.31214601    -3.13248829    -0.00189104
H      1.18596425     1.83093370     0.00088525
H     -0.33450426     2.01965702    -0.86916440
H     -0.31812122     2.01012501     0.90090315
H      0.49128720    -0.37382319    -0.88134028
H      0.50810286    -0.38332515     0.87159140
H     -2.36423812     1.00421472     1.30649056
H     -3.22226979    -0.54285894     1.32448065
H     -1.68674296    -0.37776702     2.19061441
H     -1.72837877    -0.35428442    -2.15784463
H     -3.24704501    -0.52911576    -1.26432596
H     -2.38886309     1.01787887    -1.24597499
      17
Molecule       1176 -1593.93680223   CCC(C)(N)C#N
C     -0.08375578     1.54910967     0.13331013
C     -0.00906937     0.02757367    -0.01439413
C      0.73760831    -0.46745165    -1.29134750
C      0.02532721    -0.02284028    -2.58380280
N      2.14545269    -0.04999324    -1.38073815
C      0.73052587    -1.94655931    -1.24354744
N      0.70153674    -3.09961922    -1.17569939
H      0.91174508     2.00523215     0.13683908
H     -0.66734641     2.01421000    -0.66646226
H     -0.56297783     1.80936241     1.08129347
H      0.50232742    -0.40020983     0.85605129
H     -1.01966786    -0.39695984    -0.01471459
H      0.04757551     1.06761060    -2.66604001
H      0.53333410    -0.44299398    -3.45359188
H     -1.01765138    -0.34821479    -2.58741060
H      2.18989113     0.95887506    -1.48686007
H      2.63808564    -0.28251939    -0.52285200
      17
Molecule       1177 -1613.93803905   CCC(C)(O)C#C
C     -0.00092508     1.54999999     0.14457298
C     -0.04247201     0.03064756    -0.03393455
C      0.69639529    -0.48273275    -1.29819625
C      0.10508094     0.08468002    -2.59597134
O      2.06477608    -0.05447742    -1.28589849
C      0.63478698    -1.95365299    -1.31536420
C      0.60102859    -3.15550033    -1.29315095
H      1.02789916     1.91556356     0.09146005
H     -0.58417462     2.06859024    -0.62205659
H     -0.41593554     1.82981633     1.11740991
H      0.41969741    -0.45607942     0.83403076
H     -1.07752676    -0.32827706    -0.06734710
H      0.23500964     1.16892909    -2.61875250
H      0.62294551    -0.34360637    -3.45640520
H     -0.95932270    -0.15135823    -2.67017955
H      2.51485646    -0.53982650    -0.58566566
H      0.57156978    -4.21726608    -1.28820693
      16
Molecule       1178 -1531.45317436   CCC(C)(O)C#N
C     -0.00330433     1.55509099     0.14146992
C     -0.03730334     0.03422249    -0.02546121
C      0.70000099    -0.47323728    -1.29030999
C      0.10313328     0.06695904    -2.59516845
O      2.06659210    -0.07352498    -1.29173803
C      0.62668936    -1.95707933    -1.29849284
N      0.58490970    -3.11189010    -1.27318911
H      1.02211739     1.92949936     0.08562722
H     -0.59213655     2.06380294    -0.62692300
H     -0.41866554     1.83569712     1.11333131
H      0.42947252    -0.44550765     0.84416996
H     -1.07005496    -0.33088265    -0.05475945
H      0.21818346     1.15209143    -2.62378104
H      0.63096722    -0.35967797    -3.45019785
H     -0.95704671    -0.18599392    -2.66946556
H      2.49473599    -0.44746242    -0.51282929
      17
Molecule       1179 -1588.28356942   CNC(C)(C)C#N
C     -0.11341128     1.47437827     0.11078327
N     -0.00023462     0.02632342    -0.03380700
C      0.71686907    -0.47214363    -1.22081190
C     -0.02104819    -0.04280956    -2.50566030
C      2.20830816    -0.05744082    -1.29156062
C      0.66279404    -1.94830791    -1.13148979
N      0.64981801    -3.10143940    -1.06051753
H      0.83972630     2.02740910     0.08987407
H     -0.75926899     1.88500389    -0.67058387
H     -0.59668133     1.68055654     1.06959202
H      0.42982632    -0.36740335     0.79599436
H      0.07494820     1.03560449    -2.65492541
H      0.41014378    -0.54373183    -3.37527537
H     -1.08028792    -0.29893959    -2.43673167
H      2.74135702    -0.37633460    -0.39131928
H      2.69960599    -0.51036708    -2.15714270
H      2.29200640     1.02868006    -1.38231492
      17
Molecule       1180 -1604.07170766   COC(C)(C)C#C
C     -0.06671364     1.39806701     0.10310779
O      0.01357076    -0.00582508    -0.01579392
C      0.67338415    -0.53279573    -1.17619778
C     -0.05803962    -0.13331558    -2.47453314
C      2.15635405    -0.11025395    -1.22635552
C      0.59758125    -1.99236230    -1.01463145
C      0.55694718    -3.18897930    -0.92035427
H      0.91948672     1.87889071     0.16178824
H     -0.63364427     1.86431542    -0.71448958
H     -0.59674697     1.59024594     1.03932658
H      0.03761733     0.93907295    -2.66655526
H      0.37108909    -0.66813793    -3.32545268
H     -1.11752949    -0.38964177    -2.40060190
H      2.64550404    -0.34988271    -0.27924695
H      2.67062298    -0.64479327    -2.02887575
H      2.25429160     0.96200796    -1.41790475
H      0.51408532    -4.24578797    -0.82449049
      16
Molecule       1181 -1521.68849952   COC(C)(C)C#N
C     -0.06957423     1.39603646     0.10791523
O      0.01582760    -0.01022096    -0.01990707
C      0.67404876    -0.51900487    -1.17855742
C     -0.05743766    -0.14009216    -2.48128061
C      2.16152769    -0.11843178    -1.23041677
C      0.59461113    -1.98898133    -1.01209852
N      0.55532952    -3.13952749    -0.92238617
H      0.91601690     1.87588061     0.16898688
H     -0.63950908     1.86102553    -0.70716210
H     -0.59943126     1.57654014     1.04558739
H      0.04439909     0.92975537    -2.67997496
H      0.37120944    -0.68337557    -3.32699241
H     -1.11779158    -0.39092671    -2.40461224
H      2.64839599    -0.35375222    -0.28134542
H      2.67126050    -0.66134029    -2.03013279
H      2.26303989     0.95130247    -1.42986408
      17
Molecule       1182 -1587.10698917   CC(C)(CO)C=O
C      0.05653011     1.61570936     0.30590390
C      0.04830268     0.09252211     0.06218020
C      0.72807696    -0.62785032     1.24513539
C     -1.38751787    -0.43026109    -0.13827929
O     -2.21274265    -0.22428850     1.00022502
C      0.87224043    -0.18125223    -1.18547993
O      0.47136467    -0.72272459    -2.18411537
H      1.07871806     2.00306670     0.36909775
H     -0.45816410     2.15430330    -0.49746021
H     -0.43902083     1.84779938     1.25370422
H      0.13036348    -0.47872500     2.14768809
H      0.80315319    -1.70495598     1.06360096
H      1.73626595    -0.24058033     1.42491878
H     -1.82279557     0.02124700    -1.03941425
H     -1.36094146    -1.51074213    -0.30513877
H     -2.48953917     0.69630579     1.00760254
H      1.93071208     0.16730958    -1.11026471
      15
Molecule       1183 -1403.26114747   CC(O)(CO)C=O
C      0.11038007     1.62124325     0.19643867
C      0.06668702     0.09402502     0.04765009
O      0.64553941    -0.56425654     1.16192092
C     -1.37888878    -0.40936585    -0.13797720
O     -2.03546518    -0.19338225     1.10625377
C      0.86814383    -0.35173948    -1.17293939
O      0.73436123     0.12052105    -2.27187020
H      1.11987789     1.93650901     0.47186404
H     -0.16443408     2.09938375    -0.74738995
H     -0.58339548     1.94153453     0.97766772
H     -0.03889840    -0.57546411     1.84341487
H     -1.86169038     0.13681624    -0.95850477
H     -1.36245592    -1.47926750    -0.39006234
H     -2.84020026    -0.71835136     1.12650482
H      1.57973112    -1.17838071    -0.95710022
      19
Molecule       1184 -1774.75051818   CCC(C)(C)C=O
C     -0.07737023     1.54005330     0.15993035
C     -0.00215949     0.02308183    -0.04502751
C      0.72419802    -0.45279954    -1.33500169
C      0.00301931     0.00116376    -2.60857047
C      2.20033678     0.00152044    -1.33947041
C      0.74053037    -1.97543934    -1.25941140
O      0.24689808    -2.72628836    -2.05993767
H      0.91446051     1.99377290     0.24506213
H     -0.60539569     2.03633559    -0.65959498
H     -0.61943186     1.76602400     1.08337321
H      0.49732532    -0.42774200     0.82309351
H     -1.02091193    -0.38476315    -0.05646341
H      0.03678756     1.08907486    -2.71383065
H      0.46842371    -0.44165299    -3.49310551
H     -1.04407640    -0.31432483    -2.60115767
H      2.72988316    -0.34504297    -0.44496975
H      2.72624188    -0.38916382    -2.21658707
H      2.27185714     1.09192629    -1.36966313
H      1.27031136    -2.37113853    -0.35888800
      17
Molecule       1185 -1589.83038027   CCC(C)(O)C=O
C     -0.00745664     1.41702997     0.24303343
C     -0.09067817    -0.06357117    -0.13959156
C      0.75956503    -0.45622656    -1.37627529
C      0.23295230     0.14876709    -2.68115575
O      2.13822914    -0.15381885    -1.16862529
C      0.72168434    -1.98228197    -1.45808086
O     -0.20302986    -2.61290513    -1.89870894
H      1.02324229     1.71147300     0.46802957
H     -0.38829408     2.07244491    -0.54631080
H     -0.59990501     1.60978362     1.14204071
H      0.25030256    -0.66744006     0.71040019
H     -1.12877911    -0.35243208    -0.33653968
H      0.16644507     1.23934605    -2.61702990
H      0.90326876    -0.10553702    -3.50677964
H     -0.75895743    -0.25045840    -2.90559117
H      2.24597852     0.80078292    -1.21620956
H      1.63067211    -2.46791953    -1.03956617
      17
Molecule       1186 -1582.64665186   COC(C)(C)C=O
C      0.01983398     1.42429077     0.15827529
O      0.00853980     0.02312865    -0.00308162
C      0.57918953    -0.50454741    -1.19797263
C     -0.17546827    -0.06168454    -2.46282800
C      2.08534506    -0.21536479    -1.31467460
C      0.39092059    -2.01820138    -1.02917319
O      0.74545342    -2.83165704    -1.84072380
H      1.03745869     1.83746323     0.17831374
H     -0.55175537     1.94252510    -0.62364282
H     -0.45319038     1.62721573     1.12232347
H      0.02138147     0.98782458    -2.69852273
H      0.15228135    -0.67191906    -3.30798145
H     -1.25356662    -0.19502043    -2.33315653
H      2.59643914    -0.45741509    -0.37815658
H      2.50812011    -0.83130731    -2.11215343
H      2.27294731     0.83497115    -1.55420723
H     -0.10898371    -2.29836300    -0.07699154
      19
Molecule       1187 -1705.01978345   CC(C)(CO)CO
C     -0.01206477     1.55256975     0.02300048
C      0.01438195     0.01345304     0.02345881
C      0.75743181    -0.50652632     1.26726338
C     -1.42203477    -0.53232135     0.00857227
O     -2.09818209    -0.08101084     1.17337766
C      0.70872559    -0.49607123    -1.24920084
O      2.04332144    -0.01028957    -1.27153476
H      1.00434731     1.95167919     0.00600885
H     -0.53930420     1.93511740    -0.85912591
H     -0.52778237     1.92559938     0.91044497
H      0.25633421    -0.17275652     2.17839814
H      0.78289139    -1.60274361     1.27869979
H      1.78848973    -0.14660468     1.27399373
H     -1.93770340    -0.18448171    -0.90201705
H     -1.39595792    -1.63425073    -0.02580532
H     -2.99464415    -0.42664776     1.15307395
H      0.69399707    -1.59868286    -1.25930130
H      0.15178381    -0.14908241    -2.13550354
H      2.46832406    -0.33662147    -2.06928247
      17
Molecule       1188 -1525.36319497   CC(O)(CO)CO
C     -0.05097360     1.56904781    -0.02384474
C     -0.07728559     0.03583305    -0.05973369
O      0.50014460    -0.49664605     1.13748574
C     -1.51582698    -0.50119281    -0.05733957
O     -2.19419363    -0.14583020     1.12953488
C      0.70697708    -0.51136486    -1.25614350
O      2.07040120    -0.14513934    -1.05158156
H      0.97723792     1.93145080     0.05151853
H     -0.49464288     1.99027584    -0.93245440
H     -0.62393528     1.92213650     0.83542214
H      1.45372612    -0.37750086     1.05001881
H     -2.08400139    -0.07638694    -0.89155153
H     -1.48576203    -1.59534230    -0.18476877
H     -1.60255394    -0.39653881     1.84994464
H      0.59894501    -1.60455066    -1.28937112
H      0.31944994    -0.09260036    -2.19676992
H      2.61941278    -0.64945975    -1.65777074
      23
Molecule       1189 -2079.77534095   CCC(C)(C)CC
C     -0.11479550     1.53548657     0.18173410
C      0.02745734     0.02526444    -0.04165531
C      0.75906424    -0.43647363    -1.33045098
C      0.01214830     0.07258833    -2.57753472
C      2.20394390     0.09685523    -1.34196448
C      0.76070852    -1.98846311    -1.30286604
C      1.43093052    -2.71050208    -2.47775470
H      0.85628044     2.03540811     0.24974641
H     -0.68370446     2.01878545    -0.61845014
H     -0.64555541     1.72921590     1.11947352
H      0.55139520    -0.40848161     0.82082466
H     -0.97443024    -0.42499790    -0.03940280
H     -0.01876036     1.16583319    -2.60715110
H      0.50016388    -0.25811912    -3.49921613
H     -1.02144779    -0.29200975    -2.59680942
H      2.76137281    -0.24979712    -0.46405231
H      2.74553527    -0.23359697    -2.23331207
H      2.22692405     1.19070013    -1.34162245
H      1.24459172    -2.31158604    -0.37121809
H     -0.28130059    -2.32849100    -1.23132185
H      0.95210581    -2.47549657    -3.43328244
H      2.49220185    -2.45836234    -2.56529299
H      1.36555162    -3.79467744    -2.34033913
      21
Molecule       1190 -1892.93565157   CCC(C)(C)CO
C     -0.09154256     1.53218101     0.14093275
C      0.02343999     0.01390489    -0.03527386
C      0.74930904    -0.47568921    -1.31226983
C      0.01338755    -0.01015841    -2.58249908
C      2.20950203     0.01284022    -1.34298298
C      0.73909444    -2.01433855    -1.26566411
O      1.39435776    -2.52844238    -2.41775037
H      0.89004214     2.01290774     0.19180415
H     -0.64962172     1.99719149    -0.67729967
H     -0.61895248     1.76670105     1.07100844
H      0.54132136    -0.40287972     0.83946119
H     -0.98646587    -0.41853910    -0.02292580
H      0.06357126     1.07628402    -2.69885767
H      0.45972962    -0.46759113    -3.46842875
H     -1.04456084    -0.29659295    -2.55229845
H      2.73477263    -0.25682968    -0.41908737
H      2.74456645    -0.44382452    -2.17874483
H      2.26592257     1.09932994    -1.45601355
H      1.24421783    -2.35250852    -0.34606766
H     -0.30372484    -2.36867233    -1.21930760
H      1.37820311    -3.48805100    -2.36995953
      21
Molecule       1191 -1890.48397208   CCC(C)(C)OC
C      0.00901445     1.55524650    -0.10515382
C     -0.04944461     0.02996737     0.01491307
C     -1.46924256    -0.56965860     0.08785005
C     -1.36398041    -2.10226832     0.15654223
C     -2.24640218    -0.03273521     1.30115547
O     -2.07596709    -0.16031760    -1.14845724
C     -3.42316270    -0.50371996    -1.37135912
H      1.03992025     1.88711074    -0.26301776
H     -0.59398633     1.89541762    -0.95024179
H     -0.35868669     2.05269437     0.79783784
H      0.44446739    -0.41787475    -0.85526074
H      0.50967316    -0.29991277     0.89876855
H     -0.78553457    -2.40588751     1.03469352
H     -2.34619389    -2.57780050     0.23378869
H     -0.86291675    -2.48830414    -0.73617747
H     -2.43367252     1.03977622     1.20527669
H     -3.20945830    -0.53789464     1.41956729
H     -1.67483972    -0.20086639     2.21934632
H     -3.67490923    -0.13413045    -2.36927488
H     -3.59623554    -1.58923260    -1.35559565
H     -4.10764584    -0.03527448    -0.65002182
      21
Molecule       1192 -1898.05675635   CCC(C)(O)CC
C     -0.18835208     1.53911346    -0.04925886
C      0.05727032     0.02835624     0.00102561
C      0.81366710    -0.47355632     1.25293512
C      2.20110182     0.16320582     1.36946419
O      0.11515365    -0.06328150     2.43882515
C      0.89502973    -2.01696362     1.20199089
C      1.53802757    -2.67596428     2.42573264
H      0.73961925     2.09938820    -0.19662088
H     -0.85910541     1.79426117    -0.87536273
H     -0.64329495     1.88445593     0.88313592
H     -0.91025140    -0.49336188    -0.03229736
H      0.60097118    -0.29579924    -0.89528594
H      2.12180356     1.25060105     1.43231762
H      2.70899137    -0.18229828     2.27242430
H      2.81825835    -0.09209740     0.50264905
H     -0.76834619    -0.44679709     2.40349536
H     -0.12981039    -2.39872175     1.08635643
H      1.42767195    -2.31391871     0.28975972
H      1.07468155    -2.30957400     3.34587558
H      1.41673044    -3.76284050     2.38773424
H      2.61049740    -2.46859416     2.48537471
      19
Molecule       1193 -1711.75233255   CCC(C)(O)CO
C      0.01335442     1.55041847     0.14660919
C     -0.04767845     0.03071556    -0.03553157
C      0.66959903    -0.48862799    -1.29133101
C      0.07625421     0.08173260    -2.59089968
O      2.03953363    -0.10626285    -1.17057383
C      0.60814696    -2.02417430    -1.31414012
O      1.45677235    -2.46181473    -2.37471220
H      1.04973592     1.89604871     0.12187402
H     -0.54012214     2.07868338    -0.63543082
H     -0.42176319     1.83834884     1.10848650
H      0.41758526    -0.45059784     0.83297273
H     -1.09248939    -0.30350240    -0.06313490
H      0.24803628     1.15864292    -2.64517773
H      0.55138322    -0.38647559    -3.45697813
H     -1.00177033    -0.10426028    -2.65241243
H      2.51950645    -0.66358247    -1.79619725
H      0.96411074    -2.40955206    -0.34884660
H     -0.42579317    -2.36717951    -1.46856124
H      1.63527398    -3.39862115    -2.25977434
      19
Molecule       1194 -1702.43381693   COC(C)(C)CO
C     -0.07541420     1.34471876     0.12013668
O      0.02938371    -0.05038451    -0.04386711
C      0.69695446    -0.52896627    -1.21850781
C     -0.04050321    -0.11713919    -2.49976924
C      2.16777030    -0.09256422    -1.25524687
C      0.60731443    -2.05217064    -1.02929878
O      1.23438517    -2.69021859    -2.13179367
H      0.90386341     1.83857665     0.19117709
H     -0.64761522     1.82556999    -0.68570885
H     -0.60856517     1.50580132     1.06097838
H      0.07831139     0.94830171    -2.71621251
H      0.35540604    -0.68201630    -3.34675692
H     -1.10902548    -0.33570695    -2.40648933
H      2.64422220    -0.29095365    -0.28993595
H      2.69737615    -0.65840436    -2.02499783
H      2.27361460     0.97200022    -1.48251986
H      1.09536462    -2.31132104    -0.07862133
H     -0.45401871    -2.32846550    -0.94981832
H      1.17208765    -3.64027080    -2.00323179
      15
Molecule       1195 -1503.74047368   CC#CCC(C)=O
C      0.07264029     1.50776266     0.03492348
C      0.00828271     0.05844313    -0.08007197
C     -0.05327810    -1.13927596    -0.17120488
C     -0.13206844    -2.58535997    -0.27949841
C     -1.44046767    -3.20537900     0.24693507
C     -1.52638379    -4.71683324     0.11488998
O     -2.32712638    -2.54624207     0.72581491
H      0.91849223     1.82217544     0.65629846
H      0.18775351     1.98177625    -0.94614068
H     -0.84017969     1.90642292     0.49088942
H     -0.01120807    -2.91004310    -1.32331642
H      0.69703324    -3.06653119     0.25988209
H     -0.69329477    -5.19770332     0.63969282
H     -2.47228644    -5.06786730     0.52801171
H     -1.45294743    -5.01327149    -0.93761818
      14
Molecule       1196 -1397.64933029   CC#CCC(N)=O
C      0.04542790     1.49240379    -0.06266306
C      0.02533563     0.03740426    -0.04110774
C     -0.00582769    -1.16448430    -0.01780024
C     -0.03122408    -2.61689718     0.00483113
C     -1.42778325    -3.21143470     0.28283802
N     -1.53211297    -4.53092102    -0.06470566
O     -2.32912667    -2.59697634     0.80551086
H      0.80203698     1.89197781     0.62169697
H      0.26940980     1.87511109    -1.06460439
H     -0.92450071     1.90203654     0.23985851
H      0.35808904    -3.02393829    -0.93797722
H      0.63567999    -2.99895920     0.79088632
H     -0.84276230    -4.99136287    -0.63264599
H     -2.43008521    -4.97273828     0.04694652
      19
Molecule       1197 -1806.80746691   CC#CCC(C)C
C      0.04748439     1.50957627     0.00976301
C      0.03659343     0.05315998     0.02201386
C      0.03937344    -1.15143311     0.03243106
C      0.01822544    -2.61051450     0.03514358
C     -1.40501174    -3.22159601     0.01218342
C     -1.32208719    -4.74503956    -0.13770534
C     -2.20680988    -2.82557373     1.25663468
H      0.85295856     1.89731177    -0.62410408
H     -0.89614433     1.91292414    -0.37454070
H      0.19455184     1.91766309     1.01608206
H      0.57920961    -2.98341651    -0.83217575
H      0.55023554    -2.98645985     0.92107587
H     -1.91693674    -2.81420026    -0.86937511
H     -0.80145807    -5.19529238     0.71632009
H     -2.32093434    -5.19021029    -0.18719434
H     -0.78161272    -5.03137108    -1.04638572
H     -3.22871906    -3.21510791     1.20551799
H     -1.74215123    -3.22985096     2.16451697
H     -2.25877210    -1.73853225     1.36197441
      17
Molecule       1198 -1620.69568852   CC#CCC(C)O
C      0.18346722     1.19211817    -0.87361270
C     -0.00638495    -0.07374630    -0.17891502
C     -0.15549007    -1.11718484     0.40376296
C     -0.35396339    -2.38081165     1.10209448
C     -1.54170726    -3.20004477     0.56602992
C     -1.33301931    -3.67182252    -0.87073344
O     -1.67146651    -4.29562206     1.46671999
H      0.93907480     1.10722528    -1.66259799
H     -0.74634602     1.53330188    -1.34237223
H      0.51219066     1.97847383    -0.18490968
H      0.54864466    -3.00257368     1.03853059
H     -0.52962414    -2.20209229     2.16958856
H     -2.43968705    -2.56318739     0.60952452
H     -2.20208360    -4.23851243    -1.22489392
H     -1.19012875    -2.81983100    -1.54113581
H     -0.45251449    -4.32002058    -0.93248666
H     -2.35265167    -4.88239201     1.12410361
      11
Molecule       1199 -1224.36384544   CC(=O)C#CC#C
C      0.00464106     1.50056445    -0.02121703
C     -0.02669150    -0.01024235     0.06189678
O     -0.06347840    -0.62108408     1.10848815
C     -0.00995664    -0.70690219    -1.21234242
C      0.00357141    -1.30134897    -2.26981942
C      0.01891442    -1.96204744    -3.45573966
C      0.03267171    -2.55014866    -4.51045529
H      0.90403368     1.82984709    -0.55277262
H     -0.85593833     1.86399012    -0.59326120
H     -0.01043909     1.92031132     0.98557956
H      0.04465490    -3.06733592    -5.43829008
      10
Molecule       1200 -1134.61681367   CC(=O)C#CC#N
C      0.00247350     1.50438981    -0.01954547
C     -0.02746949    -0.00243044     0.06000284
O     -0.06496102    -0.63168920     1.09196033
C     -0.00813831    -0.70243772    -1.22352808
C      0.00726071    -1.30137332    -2.27466653
C      0.02452849    -1.97119627    -3.46383419
N      0.03945986    -2.53681599    -4.47815860
H      0.90453344     1.83470176    -0.54628217
H     -0.85563522     1.86757480    -0.59567114
H     -0.01777514     1.92141981     0.98801932
      10
Molecule       1201 -1118.37059352   NC(=O)C#CC#C
N     -0.03295696     1.34663089     0.00881293
C      0.06082300    -0.01288907     0.00118308
O      1.11362670    -0.61997095    -0.01135020
C     -1.22769530    -0.69280897     0.00986932
C     -2.25838312    -1.32919686     0.01635317
C     -3.42123428    -2.03190721     0.02373830
C     -4.45506473    -2.65557381     0.03030754
H      0.81836818     1.88432230     0.00372247
H     -0.92078289     1.81726673     0.01940920
H     -5.36396603    -3.20516834     0.03607867
       9
Molecule       1202 -1029.09670389   NC(=O)C#CC#N
N     -0.03156496     1.34959330     0.00883110
C      0.06035300    -0.00569891     0.00136360
O      1.09977904    -0.63087011    -0.01141508
C     -1.23490914    -0.68836781     0.01004781
C     -2.25797312    -1.33155587     0.01639602
C     -3.42336340    -2.04288753     0.02373288
N     -4.41848018    -2.64156944     0.03002271
H      0.82067335     1.88674538     0.00331363
H     -0.91785688     1.82413560     0.01913648
      11
Molecule       1203 -1190.36977497   CC(=O)C#CC=O
C      0.16608977     1.48821357    -0.00959463
C     -0.24017334     0.03365129     0.03905814
O     -0.62818200    -0.52903652     1.03771189
C     -0.13700757    -0.68872125    -1.22279518
C     -0.04576352    -1.30272215    -2.26180764
C      0.02753824    -2.03248107    -3.50576954
O      1.03871966    -2.53443509    -3.93458904
H      1.20924884     1.57514189    -0.33246058
H     -0.44316870     2.02595333    -0.74413428
H      0.04122278     1.93223721     0.97886555
H     -0.93713129    -2.09497110    -4.04748723
      10
Molecule       1204 -1084.53653797   NC(=O)C#CC=O
N     -0.01871290     1.32520832     0.23631217
C      0.01775864     0.05657189    -0.25343506
O      0.99095056    -0.45543854    -0.76744808
C     -1.24517828    -0.66695880    -0.12497974
C     -2.25240926    -1.32925900    -0.04069052
C     -3.46346672    -2.11405008     0.02428746
O     -3.91312803    -2.57866234     1.04454653
H      0.83330519     1.86264750     0.22542836
H     -0.81737746     1.67575664     0.73659741
H     -3.95987738    -2.25835781    -0.95568267
      14
Molecule       1205 -1373.40863950   CC(=N)OCC#C
C     -0.06206531     1.44513725    -0.09100278
C      0.07851467    -0.04547052     0.07827472
N      0.28560409    -0.71445235     1.13722207
O     -0.04912914    -0.65896239    -1.11836359
C      0.06524374    -2.09069882    -1.09676158
C     -0.09445039    -2.59144967    -2.45243923
C     -0.22156044    -3.04091048    -3.55856321
H      0.03835957     1.95764033     0.86684893
H      0.70039688     1.81868059    -0.78104117
H     -1.03688700     1.68373758    -0.52669672
H      0.35610264    -0.09970258     1.94439721
H      1.03850784    -2.37249644    -0.67934336
H     -0.69431143    -2.50709133    -0.42550601
H     -0.33435266    -3.43560377    -4.53795573
      13
Molecule       1206 -1285.95013477   CC(=N)OCC#N
C     -0.16251269     1.42278218     0.01157398
C      0.09947678    -0.05404309     0.00105646
N      1.26703887    -0.54076881    -0.01281165
O     -1.09855575    -0.72714853     0.00878656
C     -1.04358675    -2.14162515     0.00048635
C     -2.41392923    -2.65468932     0.01097135
N     -3.48039700    -3.09575282     0.01913777
H      0.78479279     1.95929318     0.00567409
H     -0.75658484     1.70601954    -0.86247529
H     -0.74020101     1.69638767     0.89955671
H      1.29844090    -1.55845882    -0.01870169
H     -0.52829828    -2.51511485    -0.89517200
H     -0.51101311    -2.52488061     0.88180543
      15
Molecule       1207 -1499.66103463   CC(=O)CCC#C
C     -0.05403384     1.51287938     0.01075794
C      0.07237688     0.00024566     0.00094995
O      1.14772650    -0.55417043    -0.01202395
C     -1.23341104    -0.78456457     0.00941639
C     -1.01499937    -2.30581766    -0.00075462
C     -2.27010569    -3.04609516     0.00741527
C     -3.31947730    -3.63239977     0.01430531
H      0.93722121     1.96730086     0.00400247
H     -0.62253605     1.85438027    -0.86158975
H     -0.60598560     1.84441086     0.89746337
H     -1.81848404    -0.48446991     0.88818769
H     -1.83528828    -0.47522604    -0.85467757
H     -0.42008230    -2.57823570    -0.87947499
H     -0.40329902    -2.58748593     0.86340266
H     -4.23638178    -4.16745561     0.02027097
      14
Molecule       1208 -1417.89780583   CC(=O)CCC#N
C     -0.00501305     1.51095772    -0.02064971
C     -0.02050919    -0.00212175     0.06481108
O     -0.07021856    -0.59291658     1.11881773
C      0.03037695    -0.75306153    -1.26246189
C      0.00954306    -2.27563679    -1.05908160
C      0.05807270    -2.99930733    -2.32632356
N      0.09698555    -3.55634970    -3.33803571
H      0.89999397     1.85503974    -0.53376617
H     -0.85765350     1.86878144    -0.60860042
H     -0.04435402     1.93827962     0.98163106
H     -0.81385180    -0.43213460    -1.88492039
H      0.92975878    -0.44602273    -1.81019397
H      0.85477293    -2.58124245    -0.43505076
H     -0.89071072    -2.56734551    -0.50983417
      14
Molecule       1209 -1390.16125979   CC(=O)NCC#C
C     -0.08675079     1.45631805     0.14317692
C      0.00976113    -0.05787447     0.05215890
O      1.00511270    -0.67047242     0.39242178
N     -1.10860315    -0.68009946    -0.43285280
C     -1.21497960    -2.13170103    -0.47628841
C     -2.42660978    -2.62098914     0.17464824
C     -3.44039254    -3.01008426     0.68891160
H     -0.19010588     1.73995125     1.19512710
H      0.84535972     1.88922699    -0.22476947
H     -0.92730549     1.87509193    -0.41626534
H     -1.93158760    -0.13951816    -0.64053577
H     -1.18479618    -2.49141653    -1.51390098
H     -0.31633563    -2.51194898     0.02035061
H     -4.32553508    -3.36606999     1.15536867
      13
Molecule       1210 -1307.03445292   CC(=O)NCC#N
C     -0.09462630     1.47702950    -0.09211160
C     -0.01953024    -0.03261126    -0.22420776
O      0.83828951    -0.60198025    -0.86914808
N     -1.01240741    -0.71793645     0.43745389
C     -1.13694571    -2.15443899     0.30699483
C     -2.40447877    -2.55505619    -0.31746707
N     -3.41662285    -2.85877068    -0.78416691
H      0.91751139     1.88176726    -0.12028270
H     -0.64496431     1.88241151    -0.94764607
H     -0.59551260     1.80115987     0.82399144
H     -1.74047681    -0.21092080     0.91313773
H     -0.29612349    -2.47811252    -0.31490970
H     -1.05229744    -2.65650609     1.27822432
      13
Molecule       1211 -1324.05941233   CC(=O)OCC#C
C     -0.01615740     1.45796930    -0.09059554
C     -0.09768308    -0.04063030     0.06264424
O     -0.24209424    -0.64120640     1.09683877
O      0.01467761    -0.64840257    -1.14084550
C     -0.05192083    -2.08825172    -1.09507345
C      0.08119170    -2.60571235    -2.44585292
C      0.18824954    -3.06691387    -3.54902932
H      0.93618930     1.73560914    -0.55077770
H     -0.81186772     1.81010649    -0.75290013
H     -0.10925389     1.92714563     0.88789813
H      0.74364868    -2.46649661    -0.44402801
H     -1.00306565    -2.39208526    -0.64466511
H      0.28319037    -3.47266779    -4.52595848
      12
Molecule       1212 -1239.75163264   CC(=O)OCC#N
C     -0.13688396     1.44857979     0.01136894
C      0.06435773    -0.04373260     0.00181797
O      1.11442458    -0.62934089    -0.01230387
O     -1.13524870    -0.68674399     0.00976378
C     -1.03315220    -2.11338759     0.00065721
C     -2.38743836    -2.66283713     0.01073780
N     -3.44133779    -3.13362881     0.01771578
H      0.83355639     1.94273021     0.00541145
H     -0.71945413     1.75218564    -0.86281463
H     -0.70416664     1.74304128     0.89861161
H     -0.49331084    -2.45456518    -0.88875316
H     -0.47648953    -2.46460690     0.87565437
      14
Molecule       1213 -1394.25387655   NC(=O)CCC#C
N     -0.05703979     1.34655486    -0.05599234
C      0.07263972    -0.00859536     0.04273226
O      1.15473702    -0.55559461     0.13244617
C     -1.24864934    -0.77595427     0.02782125
C     -1.01969669    -2.29455572    -0.03400691
C     -2.26913942    -3.04390670    -0.00280679
C     -3.31341204    -3.63876766     0.02424502
H      0.77362289     1.91130170     0.01063450
H     -0.95238042     1.80219284    -0.06957781
H     -1.81720120    -0.51973524     0.93001511
H     -1.85841716    -0.44647429    -0.82110433
H     -0.45556064    -2.53829458    -0.94097583
H     -0.37415180    -2.59068526     0.79920650
H     -4.22519281    -4.18195850     0.04801265
      13
Molecule       1214 -1312.68078313   NC(=O)CCC#N
N     -0.05392130     1.34546659     0.00931682
C      0.06666938    -0.01079328     0.00031879
O      1.14169223    -0.57805772    -0.01438781
C     -1.26229508    -0.76836706     0.01017691
C     -1.01928466    -2.28520630    -0.00111336
C     -2.27002564    -3.03889650     0.00794881
N     -3.26859288    -3.62043104     0.01530033
H      0.78535682     1.90132339     0.00365774
H     -0.94425622     1.81088132     0.02162629
H     -1.84077262    -0.48122951     0.89543240
H     -1.85952856    -0.47117056    -0.85915977
H     -0.43355575    -2.56213692    -0.88234867
H     -0.41487024    -2.57214229     0.86415781
      13
Molecule       1215 -1278.91763615   NC(=O)NCC#C
N     -0.18137970     1.28854591     0.22699008
C     -0.04990805    -0.08910768     0.12485972
O      0.83757260    -0.71014091     0.67776637
N     -1.02701516    -0.68195943    -0.65594615
C     -1.16823746    -2.13378393    -0.64009371
C     -2.37775039    -2.58447532     0.04576912
C     -3.39195982    -2.93398410     0.58746988
H      0.65020716     1.72979270     0.58926127
H     -0.60335682     1.77932808    -0.54704393
H     -1.87751824    -0.16064451    -0.80444209
H     -1.16335151    -2.52203537    -1.66643371
H     -0.27407755    -2.51657058    -0.13842701
H     -4.27604730    -3.25460727     1.08075844
      12
Molecule       1216 -1195.97092449   NC(=O)NCC#N
N     -0.01064180     1.32491982     0.04873663
C      0.00875629    -0.05370879    -0.06313333
O      0.94991305    -0.67514970    -0.51740233
N     -1.13285716    -0.66706800     0.42219695
C     -1.19458790    -2.11014332     0.48103139
C     -2.44501272    -2.63480743    -0.08389241
N     -3.44021146    -3.04440523    -0.50336586
H      0.72595852     1.76874993    -0.47826848
H     -0.90149975     1.79523431    -0.00605953
H     -1.77033916    -0.14196519     0.99816411
H     -0.33938515    -2.47849136    -0.09414983
H     -1.08950243    -2.49267821     1.50495469
      12
Molecule       1217 -1214.44794081   NC(=O)OCC#C
N     -0.10579070     1.30245264     0.12236405
C      0.06827195    -0.04644281     0.02327736
O      1.13045481    -0.61764573    -0.05728977
O     -1.13944255    -0.66964508     0.06089771
C     -1.05514823    -2.10417716     0.01578912
C     -2.40242381    -2.64967002     0.01041186
C     -3.50060644    -3.13466535     0.00458464
H      0.69303652     1.87434688    -0.08953304
H     -1.02316326     1.68978532    -0.01739103
H     -0.50082435    -2.40987838    -0.87796428
H     -0.48799373    -2.46391320     0.88135690
H     -4.47272576    -3.56230185    -0.00024286
      11
Molecule       1218 -1130.67291666   NC(=O)OCC#N
N     -0.09098811     1.24884541     0.06719594
C     -0.03203893    -0.07684243    -0.21116476
O      0.69281408    -0.60791506    -1.01544402
O     -0.91254333    -0.74640262     0.60622186
C     -0.97915489    -2.15327120     0.40041585
C     -2.23513166    -2.52001179    -0.26438250
N     -3.22381034    -2.82187710    -0.77900511
H      0.39821053     1.86994211    -0.55291398
H     -0.84577727     1.60906930     0.62491517
H     -0.13042336    -2.47696550    -0.20876676
H     -0.93395532    -2.63452541     1.38117035
      14
Molecule       1219 -1349.43966031   CC(=N)OCC=O
C     -0.14175268     1.44681941    -0.07497750
C     -0.06197449    -0.04650851     0.10311479
N     -0.12887518    -0.73309730     1.16736549
O      0.10436358    -0.64894713    -1.09733834
C      0.19714193    -2.06911271    -1.09011659
C      0.37628297    -2.51752680    -2.52670560
O      0.48626781    -3.67096289    -2.84634580
H      0.77107987     1.81895792    -0.54989886
H     -0.97682169     1.70364087    -0.73376915
H     -0.27574484     1.94749351     0.88480512
H     -0.25409873    -0.13151184     1.97793840
H      1.04178247    -2.40589611    -0.47772328
H     -0.70449860    -2.52083153    -0.66015923
H      0.39757938    -1.68646612    -3.26602051
      15
Molecule       1220 -1474.18791524   CC(=O)CCC=O
C     -0.02574943     1.52146390     0.02906606
C      0.06068791     0.01096540     0.13202526
O      1.09949451    -0.56226613     0.36098982
C     -1.25225832    -0.74956325    -0.05652851
C     -1.04960162    -2.25199355    -0.27896720
C     -2.31459432    -3.03543753    -0.02727962
O     -2.82244085    -3.80516893    -0.80037426
H      0.91807965     1.97157576     0.33827668
H     -0.23941702     1.80630307    -1.00798800
H     -0.84745300     1.91004768     0.64010759
H     -1.84886586    -0.57062875     0.85165705
H     -1.82590096    -0.29440036    -0.87250980
H     -0.68910484    -2.46682688    -1.28781682
H     -0.28314673    -2.59540620     0.42875368
H     -2.77139855    -2.84717594     0.97501476
      14
Molecule       1221 -1370.93123212   CC(=O)CNC=O
C     -0.03876752     1.48441735     0.01031012
C      0.04060932    -0.02529656     0.00171022
O      1.09190415    -0.62617473    -0.01218114
C     -1.28657436    -0.77330962     0.01168684
N     -1.04922590    -2.19240457     0.00268962
C     -2.05835498    -3.09540255     0.00441327
O     -3.23795252    -2.80709741     0.01530342
H      0.96598561     1.90724410     0.00263767
H     -0.59708021     1.84087759    -0.86238406
H     -0.57996206     1.83188957     0.89728188
H     -1.86806060    -0.46774154     0.89314347
H     -1.88560617    -0.45974141    -0.85511101
H     -0.07882829    -2.47420213    -0.00882002
H     -1.68509482    -4.13824378    -0.00495147
      14
Molecule       1222 -1346.45146022   CC(=O)COC=N
C      0.01828647     1.22962872     0.16565516
C     -0.28973278    -0.25064894     0.06421461
O      0.47486045    -1.11298517     0.41909385
C     -1.66886557    -0.59697158    -0.51008485
O     -1.79197061    -1.93827992    -0.91289751
C     -1.84563428    -2.87077735     0.06846799
N     -1.91265285    -4.08988185    -0.24093999
H      0.89763640     1.38317973     0.79177290
H      0.21778666     1.62859004    -0.83607831
H     -0.83378152     1.78773774     0.56861844
H     -2.42561078    -0.32170474     0.24329089
H     -1.86876050     0.01388245    -1.39577266
H     -1.84669957    -2.44597797     1.07945852
H     -1.96539633    -4.65909212     0.60099016
      13
Molecule       1223 -1296.80479356   CC(=O)COC=O
C      0.06559846     1.25528471     0.21667653
C      0.11955220    -0.22029947    -0.11442960
O      0.15123803    -1.09116791     0.71892291
C      0.10611386    -0.56740745    -1.60833390
O      0.53315055    -1.88973198    -1.86217038
C     -0.31044963    -2.88862573    -1.50331899
O     -0.01074412    -4.03714840    -1.60546629
H      1.03074019     1.71747086    -0.02271217
H     -0.69269695     1.76904173    -0.38432060
H     -0.14242410     1.39024311     1.27833109
H     -0.91122916    -0.38635878    -1.98947916
H      0.77880526     0.09119414    -2.16421857
H     -1.29083348    -2.52008057    -1.15082469
      14
Molecule       1224 -1366.40751635   CC(=O)NCC=O
C     -0.00190466     1.46353975     0.17599319
C      0.00595360    -0.04375186    -0.01144326
O      0.98662130    -0.72784655     0.20993228
N     -1.17250429    -0.57803427    -0.47134615
C     -1.30952213    -1.98652294    -0.76883439
C     -2.27515540    -2.68586585     0.17538121
O     -3.01364807    -3.57642653    -0.15082758
H      0.55423678     1.70630789     1.08291045
H      0.51876462     1.92889338    -0.66698069
H     -1.00742144     1.88776805     0.24044365
H     -1.94369480     0.03722623    -0.67077381
H     -1.62151519    -2.16786906    -1.80246629
H     -0.31362645    -2.42420786    -0.62112372
H     -2.23825477    -2.29921559     1.21984505
      13
Molecule       1225 -1300.02705468   CC(=O)OCC=O
C     -0.11492626     1.43244011     0.11742474
C     -0.01740559    -0.06914934     0.19714475
O      0.81016638    -0.69226121     0.80721053
O     -1.01117382    -0.64311469    -0.53630000
C     -1.05503628    -2.07067091    -0.57033893
C     -2.35678540    -2.55542573     0.04142430
O     -2.82603092    -3.63972808    -0.17459585
H      0.65381112     1.88007997     0.74556472
H      0.01511157     1.75680628    -0.91910478
H     -1.10616406     1.76311545     0.43886173
H     -0.98366379    -2.40363638    -1.60912729
H     -0.21284950    -2.47917295    -0.00026823
H     -2.83683058    -1.81926110     0.72499222
      14
Molecule       1226 -1368.98344272   NC(=O)CCC=O
N     -0.00278297     1.33353525    -0.10516534
C      0.03721847     0.00512069     0.19306882
O      1.03998500    -0.54539200     0.60319826
C     -1.28970432    -0.73683883     0.00564904
C     -1.06196372    -2.21807080    -0.31770523
C     -2.28375153    -3.05693526    -0.03619947
O     -2.79474440    -3.82545568    -0.80851238
H      0.82963734     1.88207226     0.03578604
H     -0.82829598     1.78477728    -0.45668805
H     -1.83997930    -0.64280246     0.95278877
H     -1.90537473    -0.25352502    -0.76046131
H     -0.75423522    -2.36803595    -1.35558503
H     -0.24660863    -2.56654657     0.33116790
H     -2.70108024    -2.91560002     0.99071462
      13
Molecule       1227 -1265.77696036   NC(=O)CNC=O
N     -0.03794564     1.31494329     0.00883503
C      0.04645760    -0.03930001     0.00090664
O      1.10477164    -0.64153806    -0.01395573
C     -1.29993756    -0.76536347     0.01201375
N     -1.05145726    -2.18301099     0.00417200
C     -2.05402987    -3.09079641     0.00465649
O     -3.23620531    -2.80943180     0.01423511
H      0.81389250     1.85102212     0.00199819
H     -0.91807312     1.79998309     0.02145277
H     -1.87742345    -0.46822727     0.89769848
H     -1.89523337    -0.46190647    -0.85963632
H     -0.07582747    -2.44933524    -0.00755937
H     -1.67497313    -4.13150387    -0.00452422
      13
Molecule       1228 -1240.85353927   NC(=O)COC=N
N      0.03827095     1.05715808     0.07808587
C     -0.30980957    -0.25741378     0.16131011
O      0.40497323    -1.11286324     0.63873827
C     -1.73443020    -0.57135453    -0.32474104
O     -1.83720463    -1.87108073    -0.85482840
C     -1.81912114    -2.89871722     0.03059783
N     -1.85458342    -4.08125925    -0.40233984
H      0.96670345     1.31793716     0.37046721
H     -0.48954365     1.71673466    -0.46682748
H     -2.41821869    -0.42487408     0.52491475
H     -2.04698396     0.10812518    -1.12235266
H     -1.79063117    -2.57641716     1.07668213
H     -1.85735645    -4.73420779     0.37834024
      12
Molecule       1229 -1191.31794178   NC(=O)COC=O
N     -0.00353862     1.12169605     0.04064361
C     -0.27853691    -0.20635879     0.14414327
O      0.47908788    -1.01901437     0.62977030
C     -1.68207848    -0.61144565    -0.33371887
O     -1.69519507    -1.94935051    -0.78845295
C     -1.63681804    -2.92079058     0.15879085
O     -1.56171140    -4.07464355    -0.12851795
H      0.90443436     1.44253473     0.33708621
H     -0.58083286     1.75049717    -0.49015451
H     -2.38115509    -0.46406471     0.50183591
H     -2.02581865     0.00169477    -1.17033298
H     -1.70063533    -2.52465849     1.18684179
      13
Molecule       1230 -1255.36595076   NC(=O)NCC=O
N      0.03191296     1.34753476     0.05792715
C      0.02737513    -0.03786317     0.03948160
O      0.98335336    -0.70871626     0.37751007
N     -1.15720551    -0.58577742    -0.42306615
C     -1.24846405    -2.00678160    -0.67870544
C     -2.39776986    -2.64926741     0.07963424
O     -3.04788125    -3.57362039    -0.33068300
H      0.80163032     1.72744758     0.58745385
H     -0.84543778     1.82363077     0.20396198
H     -1.78421895     0.01717077    -0.93152757
H     -1.34003618    -2.24708705    -1.74386334
H     -0.31047615    -2.44356562    -0.31141252
H     -2.58772577    -2.18546945     1.07512278
      12
Molecule       1231 -1190.92323833   NC(=O)OCC=O
N     -0.18206903     1.28281464     0.18076606
C     -0.06070979    -0.06940295     0.24812868
O      0.73082271    -0.67447605     0.92994876
O     -0.99936192    -0.64883542    -0.56087666
C     -1.03003237    -2.07313933    -0.56812660
C     -2.35110800    -2.56379203    -0.00451354
O     -2.80089763    -3.65590214    -0.22447959
H      0.55099836     1.82869095     0.59797436
H     -0.74578889     1.69581181    -0.54173257
H     -0.90782162    -2.42759240    -1.59525575
H     -0.20989003    -2.45919123     0.04857488
H     -2.86618225    -1.82286875     0.64784287
      15
Molecule       1233 -1528.89732830   CC(C)C#CC#C
C     -0.03634564     1.55313233     0.00744705
C      0.04180678     0.01215598    -0.00087075
C      0.71581018    -0.51207403    -1.28604858
C      0.72528144    -0.48432675     1.18926099
C      1.29810833    -0.89290732     2.17476652
C      1.94636823    -1.34955626     3.28084275
C      2.52070577    -1.75536708     4.26276044
H      0.96642211     1.98948286    -0.02419928
H     -0.59284272     1.90418138    -0.86713278
H     -0.53787243     1.91772192     0.90736837
H     -0.98629784    -0.37668840     0.02212813
H      1.74309172    -0.14303196    -1.35985152
H      0.74491456    -1.60445972    -1.29867536
H      0.16215594    -0.16882911    -2.16551673
H      3.02701543    -2.11117983     5.12517004
      14
Molecule       1234 -1442.50747219   CC(C)C#CC#N
C     -0.00906642     1.55365995     0.02000781
C     -0.02041644     0.01112434    -0.03035960
C     -1.45623779    -0.55245160     0.02288418
C      0.68457908    -0.47491146    -1.21071987
C      1.26027911    -0.87146313    -2.19725705
C      1.91055894    -1.31812406    -3.31120156
N      2.46348385    -1.69883987    -4.25964551
H      1.01186636     1.94261663     0.00562655
H     -0.54754484     1.97161142    -0.83532901
H     -0.49859745     1.89528960     0.93658433
H      0.52522154    -0.36260824     0.84739129
H     -2.04054375    -0.20129312    -0.83240389
H     -1.45329373    -1.64499014     0.01062882
H     -1.94951409    -0.21617216     0.93942948
      13
Molecule       1235 -1340.27488452   CC(O)C#CC#C
C      0.05133659     1.55885161    -0.02092311
C      0.03931253     0.02276241    -0.02603400
O      0.81273361    -0.51757454     1.04075005
C     -1.32927813    -0.50205333    -0.02105242
C     -2.46340812    -0.92410245     0.01966105
C     -3.73805532    -1.39818989     0.06279435
C     -4.86936528    -1.81847099     0.10226226
H      1.08638638     1.90987268    -0.02478352
H     -0.46650731     1.95634270    -0.89839148
H     -0.44949061     1.94295142     0.87345456
H      0.54388577    -0.32968733    -0.93423195
H      0.34466674    -0.33284940     1.86302606
H     -5.86402313    -2.18835899     0.13517326
      12
Molecule       1236 -1252.88477831   CC(O)C#CC#N
C      0.00793387     1.55391074     0.00710728
C      0.00295822     0.01904988     0.05046681
O      0.72375588    -0.49538005     1.15953870
C     -1.36688893    -0.50958529     0.01329265
C     -2.49885270    -0.93296036     0.02025639
C     -3.77737768    -1.41238844     0.02420182
N     -4.86604428    -1.81758673     0.02814541
H      1.04192187     1.90631691     0.02801338
H     -0.47879570     1.92161908    -0.90036357
H     -0.52466452     1.96476183     0.87069309
H      0.53623135    -0.36310572    -0.82848482
H      0.27764677    -0.20903433     1.96517135
      15
Molecule       1237 -1496.26683591   CC(C)C#CC=O
C     -0.07392412     1.57641472    -0.04372394
C     -0.01595961     0.03510423    -0.02842508
C     -1.42275168    -0.58982436     0.06468368
C      0.71333934    -0.47637986    -1.18522290
C      1.30079268    -0.90844345    -2.14931152
C      2.02824320    -1.38938538    -3.29404426
O      1.79903570    -2.42919629    -3.86937552
H      0.92879430     2.00952610    -0.07945518
H     -0.63097891     1.93240261    -0.91547481
H     -0.57770078     1.93990516     0.85686767
H      0.55071624    -0.27201959     0.86243290
H     -2.02718694    -0.30853052    -0.80270139
H     -1.36771410    -1.68043301     0.10141601
H     -1.93022254    -0.23541856     0.96694038
H      2.84510265    -0.71621004    -3.62675032
      13
Molecule       1238 -1307.52328280   CC(O)C#CC=O
C     -0.19078208     1.57864433    -0.13284205
C      0.05149261     0.07524978     0.07900288
O     -1.15334616    -0.63084330     0.33903932
C      0.78648268    -0.49887458    -1.05270135
C      1.33957607    -0.96939277    -2.01903670
C      2.03840186    -1.52050643    -3.15152908
O      1.51409605    -2.16212768    -4.03265969
H      0.75514612     2.11887357    -0.22940572
H     -0.77710605     1.74883504    -1.04116222
H     -0.74362229     1.97212361     0.72354677
H      0.65225411    -0.05930071     0.98669238
H     -1.66908129    -0.64678344    -0.47541685
H      3.12657472    -1.30683926    -3.15873433
      19
Molecule       1239 -1799.19012947   CC(C)CCC#C
C     -0.03466871     1.54185854    -0.01138081
C      0.01357638     0.00876738     0.04469119
C      0.85822330    -0.45974157     1.23854905
C     -1.41306252    -0.56713647     0.06701323
C     -1.48021432    -2.10203863    -0.08029166
C     -2.84819900    -2.60228599    -0.14369413
C     -3.98573619    -2.98790979    -0.19419327
H      0.97258996     1.96783601    -0.06561965
H     -0.59601063     1.89277706    -0.88355677
H     -0.51961936     1.95094391     0.88308632
H      0.50164432    -0.34578566    -0.87541436
H      1.86082585    -0.02130866     1.20183303
H      0.39735695    -0.15323550     2.18551143
H      0.97810500    -1.54703034     1.26269736
H     -1.91352293    -0.27619721     0.99944201
H     -1.99514593    -0.11943550    -0.74651770
H     -0.94023723    -2.40365759    -0.98813298
H     -0.96081503    -2.58543637     0.75570054
H     -4.98582887    -3.34086694    -0.24044549
      18
Molecule       1240 -1717.81407402   CC(C)CCC#N
C      0.08151849     1.56376696     0.01526466
C      0.00385645     0.03019968     0.03009458
C      0.74197774    -0.53625023     1.25075555
C     -1.44446511    -0.48906827     0.00422666
C     -2.20959364    -0.12935848    -1.28646400
C     -3.55151702    -0.70688414    -1.31638463
N     -4.60952672    -1.17183896    -1.32308684
H      1.12273825     1.89869323     0.05550491
H     -0.36367425     1.99739003    -0.88558851
H     -0.43681942     1.98892845     0.88313826
H      0.50847421    -0.34503788    -0.87250631
H      0.27492478    -0.19702327     2.18288573
H      0.73222084    -1.63099927     1.25231604
H      1.78637379    -0.20893657     1.26541561
H     -1.44028227    -1.57930463     0.11082501
H     -1.99450320    -0.09478122     0.86747915
H     -2.30304885     0.95600019    -1.39678752
H     -1.65917443    -0.48854609    -2.16452995
      17
Molecule       1241 -1589.64212742   CC(C)NCC#N
C      0.02543013     1.49603721    -0.07010344
C      0.03286485    -0.03347202     0.02321058
C      0.70281622    -0.50170982     1.31581652
N     -1.33944593    -0.56062033    -0.00166082
C     -1.98768963    -0.47313107    -1.30558322
C     -3.28321528    -1.15708459    -1.29189638
N     -4.29425421    -1.71548061    -1.28810367
H      1.04758768     1.88261539    -0.01702691
H     -0.40658468     1.85242570    -1.01015815
H     -0.55406323     1.92261718     0.75454017
H      0.61819896    -0.42525976    -0.83147910
H      0.15026921    -0.13515543     2.18666524
H      0.73987243    -1.59552270     1.37061484
H      1.72956653    -0.13037884     1.37443793
H     -1.32904228    -1.53208826     0.29169530
H     -2.16482119     0.57814060    -1.55908210
H     -1.38947488    -0.89723803    -2.13434104
      17
Molecule       1242 -1606.70222736   CC(C)OCC#C
C      0.06119189     1.49001244    -0.10739098
C      0.00592677    -0.03534337     0.02014684
C      0.64689841    -0.52700848     1.31270947
O     -1.33479908    -0.52332093     0.03412154
C     -1.98342936    -0.49443630    -1.22117494
C     -3.25953014    -1.19421319    -1.13187873
C     -4.31667049    -1.76194006    -1.08638661
H      1.09938465     1.83584868    -0.08021362
H     -0.37670359     1.84055389    -1.04648896
H     -0.48160662     1.95723962     0.72051860
H      0.53511617    -0.48484814    -0.83815199
H      0.12640238    -0.10429855     2.17782949
H      0.58789467    -1.61636628     1.37696668
H      1.69805218    -0.22768928     1.36054328
H     -2.16324039     0.53793013    -1.56158950
H     -1.35391829    -0.97412538    -1.99093557
H     -5.24967561    -2.26675844    -1.03936048
      16
Molecule       1243 -1523.62750378   CC(C)OCC#N
C     -0.13275669     1.53551019     0.06895606
C     -0.01370012     0.01950007    -0.01652643
C      0.77184728    -0.57077588     1.15637467
O     -1.35753463    -0.47608987    -0.06192928
C     -1.47177639    -1.81265249    -0.47474575
C     -2.88718339    -2.11987787    -0.70928604
N     -3.99238291    -2.39324402    -0.90050668
H      0.85833696     1.99791548     0.06079096
H     -0.70802177     1.92182017    -0.77587312
H     -0.64281840     1.82438272     0.99301665
H      0.48733662    -0.25296246    -0.96089062
H      1.77937683    -0.14489468     1.18667640
H      0.26984891    -0.34074248     2.10134896
H      0.87925260    -1.65674860     1.07793940
H     -0.91734625    -1.99759813    -1.41000890
H     -1.08869909    -2.52340390     0.27369243
      17
Molecule       1244 -1614.44067413   CC(O)CCC#C
C      0.02341155     1.55885783     0.05433798
C     -0.00082429     0.03095795     0.02638335
O      0.72038167    -0.51891245     1.12862542
C     -1.42838415    -0.52550822    -0.04106520
C     -1.45563525    -2.06456679    -0.11527861
C     -2.80589111    -2.61183342    -0.10359996
C     -3.93050809    -3.03673160    -0.09033222
H      1.05298348     1.92041302     0.12097445
H     -0.43730328     1.98057645    -0.84465656
H     -0.53094017     1.93999343     0.92146178
H      0.55438601    -0.31794539    -0.85418311
H      0.32003245    -0.17794663     1.93672992
H     -1.98809865    -0.19527968     0.84445064
H     -1.94711712    -0.10467958    -0.90990602
H     -0.93459811    -2.39362668    -1.02430672
H     -0.87763028    -2.46536736     0.72479831
H     -4.91767796    -3.42695912    -0.07962745
      16
Molecule       1245 -1533.15623506   CC(O)CCC#N
C      0.02004663     1.55672509     0.06773476
C     -0.00685812     0.03019542     0.02568990
O      0.69131684    -0.53731570     1.13215913
C     -1.43707660    -0.52019077    -0.06646335
C     -1.44742503    -2.05933304    -0.12875048
C     -2.79681083    -2.61595201    -0.10886898
N     -3.87237011    -3.03858374    -0.09040669
H      1.05002816     1.91446940     0.14449435
H     -0.43261806     1.98744815    -0.83081739
H     -0.53986301     1.93136475     0.93400357
H      0.55738019    -0.31312513    -0.85125964
H      0.32754373    -0.15255053     1.93792378
H     -2.01182578    -0.18733674     0.80726892
H     -1.93871468    -0.10746998    -0.94839762
H     -0.93991154    -2.40564949    -1.03690198
H     -0.87882113    -2.45610931     0.71802841
      17
Molecule       1246 -1585.80929959   CN(C)CCC#N
C      0.07151157     1.49131500     0.06991455
N     -0.02192586     0.03885447     0.01956718
C      0.70733457    -0.56952871     1.12419128
C     -1.39417503    -0.44070355    -0.04633411
C     -2.00991711    -0.21437186    -1.44362442
C     -3.35082151    -0.78290648    -1.54521235
N     -4.41018903    -1.24052259    -1.60633399
H      1.12417552     1.78855631     0.07145508
H     -0.39438446     1.94307318    -0.81017519
H     -0.40750296     1.92281751     0.96959837
H      0.29900680    -0.30324918     2.11747033
H      0.68727108    -1.65926014     1.02938179
H      1.75210494    -0.24553876     1.09431997
H     -1.39097306    -1.51636921     0.15238927
H     -2.04576158     0.02261226     0.71821080
H     -2.07243698     0.85307275    -1.67771108
H     -1.36259493    -0.67133802    -2.19921236
      19
Molecule       1247 -1774.02072467   CC(C)CCC=O
C      0.02108308     1.55999072     0.05755478
C      0.03888622     0.02520735     0.04404226
C      0.80247541    -0.51618274     1.26018117
C     -1.39955938    -0.52032195    -0.04203709
C     -1.49647916    -2.04127210    -0.26098636
C     -2.93358268    -2.50518716    -0.29492208
O     -3.45196366    -3.09754248    -1.20593619
H      1.03740698     1.96649184     0.07759084
H     -0.48448000     1.96248767    -0.82633062
H     -0.50408165     1.93797762     0.94297723
H      0.57073750    -0.29760762    -0.86246345
H      0.90265716    -1.60544977     1.23828832
H      1.81294637    -0.09706826     1.30071809
H      0.29391600    -0.24443911     2.19329863
H     -1.94151448    -0.24772302     0.87490826
H     -1.91938197    -0.01529843    -0.86576343
H     -1.00935795    -2.34495853    -1.19258485
H     -1.00617256    -2.56754447     0.56959009
H     -3.51666102    -2.24447830     0.62108117
      18
Molecule       1248 -1670.31662729   CC(C)CNC=O
C     -0.30259113     1.50624603     0.08353949
C      0.00564489     0.00613830     0.02061010
C      0.80295802    -0.45391771     1.24776013
C     -1.27519432    -0.83788898    -0.11118381
N     -2.03313558    -0.57183696    -1.32401717
C     -3.27609260    -0.01941206    -1.32804791
O     -3.90050471     0.31778320    -0.34449249
H      0.62060212     2.09235327     0.13423347
H     -0.86425575     1.83744217    -0.79432873
H     -0.90212632     1.74372047     0.96943658
H      0.62047795    -0.18203757    -0.87284700
H      0.22969334    -0.29258897     2.16824896
H      1.05166273    -1.51920792     1.19199121
H      1.73946841     0.10472267     1.33904679
H     -1.01717335    -1.90417655    -0.07399685
H     -1.95428174    -0.63140196     0.72076442
H     -1.62156173    -0.80741952    -2.21335737
H     -3.66919618     0.09085769    -2.35891605
      17
Molecule       1249 -1600.99691127   CC(C)COC=O
C      0.22716113     1.50475459    -0.13411187
C      0.05272257    -0.01390706    -0.01956890
C     -1.42765458    -0.41270898     0.04090165
C      0.73231633    -0.75061681    -1.17441165
O      2.14739532    -0.51801113    -1.15738682
C      2.73826413    -0.04941442    -2.27080204
O      3.91241069     0.15500783    -2.34477617
H      1.28373418     1.78395849    -0.15923885
H     -0.24934504     1.88784367    -1.04505726
H     -0.23416604     2.01268087     0.71821250
H      0.54177467    -0.35000339     0.90393585
H     -1.95749999    -0.10610941    -0.86890855
H     -1.55192106    -1.49500491     0.15287614
H     -1.92321520     0.06972571     0.88836418
H      0.58105773    -1.83187763    -1.08491015
H      0.31328845    -0.42721129    -2.13803175
H      2.01999468     0.12294541    -3.09699452
      17
Molecule       1250 -1583.82636967   CC(C)OCC=O
C     -0.08307861     1.55290726     0.19880206
C      0.00034538     0.04451650    -0.00157261
C      0.78712516    -0.64618541     1.11515378
O     -1.34616514    -0.42361852    -0.07284757
C     -1.51236830    -1.72185500    -0.57592966
C     -2.99080882    -1.93045949    -0.86086974
O     -3.46486051    -2.98386923    -1.19319679
H      0.91721837     1.99493424     0.21548153
H     -0.65684531     2.01469791    -0.60878605
H     -0.57896202     1.78296980     1.14706570
H      0.49177097    -0.16568512    -0.96717709
H      0.30258103    -0.47433166     2.08170404
H      0.86295538    -1.72560896     0.95482791
H      1.80529627    -0.24786055     1.16302151
H     -0.95722178    -1.87082154    -1.51932511
H     -1.17745688    -2.50657761     0.11968153
H     -3.59929358    -1.00702501    -0.74053158
      17
Molecule       1251 -1589.22671616   CC(O)CCC=O
C      0.04392909     1.57165036     0.12330966
C      0.00740431     0.04643843     0.03987210
O      0.65485589    -0.55106669     1.16107703
C     -1.42199910    -0.49201839    -0.12873637
C     -1.46079825    -2.02189784    -0.27040551
C     -2.86411947    -2.56691166    -0.17880679
O     -3.39802987    -3.26202564    -1.00434933
H      1.07152427     1.91944784     0.25809000
H     -0.36240486     2.02920343    -0.78414576
H     -0.55378298     1.92921928     0.97166833
H      0.60600307    -0.27883246    -0.82031364
H      0.25359212    -0.18693335     1.95849160
H     -2.01719557    -0.18387903     0.74405737
H     -1.88697760    -0.02056309    -1.00286421
H     -1.01506222    -2.35167669    -1.21342650
H     -0.87417653    -2.44870567     0.55461479
H     -3.40701347    -2.26732220     0.75066423
      16
Molecule       1252 -1485.97630813   CC(O)CNC=O
C     -0.01966592     1.51615760    -0.03512698
C     -0.12856875    -0.00451175    -0.01191056
O      0.85893015    -0.59670078     0.83783707
C     -1.52619445    -0.48285461     0.39620016
N     -1.56143967    -1.92973459     0.46479773
C     -2.57454498    -2.67809961    -0.03973415
O     -3.58391394    -2.23860044    -0.55118944
H      0.99461005     1.81931664    -0.30712250
H     -0.71822564     1.95002353    -0.75729001
H     -0.25358747     1.94026817     0.94965565
H      0.09628642    -0.40709037    -1.00627919
H      0.81742890    -0.14903890     1.69104080
H     -1.79118127    -0.03922298     1.36900576
H     -2.28440834    -0.16626826    -0.32420307
H     -0.73785355    -2.38041055     0.83380639
H     -2.37623225    -3.76292415     0.07063122
      16
Molecule       1253 -1463.67587662   CC(O)COC=N
C      0.07532613     0.63446471    -0.71352656
C     -0.08569928    -0.25929241     0.51100031
O      0.51040769     0.29506957     1.67729643
C     -1.55555113    -0.58452366     0.81348609
O     -2.19194348    -1.23692803    -0.28248376
C     -2.22560384    -2.58451180    -0.26485807
N     -2.65144568    -3.21976679    -1.26808026
H      1.13360604     0.81687285    -0.91744147
H     -0.38371408     0.17281122    -1.59139438
H     -0.41754815     1.60214519    -0.55059564
H      0.44348888    -1.20570947     0.34189262
H      0.23730703     1.21712375     1.73857424
H     -1.61264500    -1.19534048     1.72282706
H     -2.11708814     0.34034633     0.98836165
H     -1.87254546    -3.01579910     0.68307206
H     -2.63525287    -4.21939004    -1.07753675
      15
Molecule       1254 -1414.47285915   CC(O)COC=O
C      0.19966697     1.35998907     0.08268165
C     -0.15827014    -0.10282363    -0.16931018
O      0.47634474    -0.97924224     0.75409376
C     -1.67309115    -0.32445915    -0.16176429
O     -1.99628837    -1.65392010    -0.56293986
C     -2.06465547    -2.59916718     0.39741164
O     -2.22843273    -3.75488619     0.15036293
H      1.28550330     1.48204888     0.09349560
H     -0.21407500     2.01209349    -0.69280219
H     -0.19281293     1.70069787     1.04954324
H      0.21653130    -0.41369494    -1.15095160
H      0.35868793    -0.61831074     1.64022813
H     -2.08029012    -0.11490212     0.83849581
H     -2.16922116     0.33761494    -0.87664190
H     -1.98174773    -2.18086977     1.41760474
      15
Molecule       1255 -1432.81119587   CN=CNC(C)=O
C      0.12060445     1.73121474     0.60830846
N     -0.01252372     0.36019170     1.05710449
C      0.15126443    -0.55260348     0.19644497
N      0.03871964    -1.88927657     0.55276446
C      0.20389269    -2.94080379    -0.33306517
C      0.03098003    -4.31083504     0.29671126
O      0.46339902    -2.76608520    -1.50472034
H      0.90926066     2.23069322     1.18306509
H      0.35600508     1.82874202    -0.46307773
H     -0.80957114     2.27535760     0.80949964
H      0.38531066    -0.41303092    -0.86281131
H     -0.17709193    -2.07087440     1.52229820
H     -0.97035647    -4.41729528     0.72722212
H      0.17764596    -5.07000781    -0.47033090
H      0.75695439    -4.46275624     1.10246142
      14
Molecule       1256 -1322.40717990   CN=CNC(N)=O
C     -0.58954806     1.73077481     0.15623102
N     -0.88751197     0.37338764     0.56530223
C     -0.25322893    -0.55869212    -0.00914650
N     -0.48632387    -1.88326962     0.32353379
C      0.22445009    -2.93642094    -0.23941203
N     -0.14692666    -4.17428464     0.24825439
O      1.11198478    -2.77754010    -1.05205832
H      0.17597427     1.80055287    -0.63264159
H     -1.50352339     2.21604956    -0.20610528
H     -0.24656855     2.30983584     1.02173639
H      0.50578348    -0.44583702    -0.78864598
H     -1.14739788    -2.03990898     1.06981573
H     -1.08580645    -4.30983179     0.58948969
H      0.22761325    -4.94226064    -0.28664680
      14
Molecule       1257 -1363.09614889   CN=COC(C)=O
C      0.03430097     1.39606433    -0.12564536
N     -0.03265116    -0.03339582    -0.36018873
C     -1.07326003    -0.62506127     0.01142605
O     -1.16418398    -1.98100715    -0.19837308
C     -2.30868159    -2.62206941     0.21215903
C     -2.20755258    -4.08886235    -0.10723931
O     -3.23264694    -2.06968023     0.74238478
H      0.90992293     1.61846632     0.49375335
H      0.18114214     1.91101725    -1.08120405
H     -0.85823927     1.81378460     0.36495243
H     -1.95147869    -0.19509672     0.49767032
H     -3.11454821    -4.59534782     0.21953797
H     -2.06473332    -4.22564552    -1.18293041
H     -1.33399211    -4.51821570     0.39150707
      13
Molecule       1258 -1254.73091117   CN=COC(N)=O
C      0.04134734     1.38554535    -0.06976806
N      0.00448208    -0.05190539    -0.25758542
C     -1.07701490    -0.63184222    -0.00106385
O     -1.14695789    -1.99084768    -0.16926114
C     -2.34905565    -2.59821486     0.13149121
N     -2.23543200    -3.92389202    -0.12163354
O     -3.33111257    -2.02892037     0.53639176
H      0.82937911     1.63625425     0.64876527
H      0.30893309     1.86707732    -1.01668963
H     -0.90697128     1.81686203     0.28630105
H     -2.01094704    -0.18887507     0.35214725
H     -1.34426770    -4.32189933    -0.35972653
H     -2.99841454    -4.52069296     0.14272265
      18
Molecule       1260 -1650.63353777   CN=COC(C)C
C      0.05098384     1.40272013     0.00541260
N     -0.00175782    -0.04332264     0.03317384
C      0.51917705    -0.65749368    -0.93339740
O      0.47627268    -2.00042356    -1.00693826
C      1.25366505    -2.62271046    -2.04554290
C      2.69355015    -2.81491812    -1.57443680
C      0.55645236    -3.93357381    -2.38332588
H      0.57313962     1.81726798    -0.87341306
H     -0.96641836     1.81083392     0.02146453
H      0.55361885     1.77077340     0.90735816
H      1.01986290    -0.16992900    -1.78689689
H      1.24182664    -1.96650369    -2.92829088
H      2.71790244    -3.44319750    -0.67890741
H      3.29147433    -3.29605316    -2.35480902
H      3.15890309    -1.85500887    -1.33117831
H     -0.47093190    -3.75080034    -2.70812252
H      1.09025740    -4.45318648    -3.18433650
H      0.52816531    -4.58604923    -1.50553120
      13
Molecule       1261 -1310.20525827   CC(=O)C#CCO
C      0.00299929     1.48695424    -0.05223964
C     -0.01893692    -0.02401116     0.06549341
O     -0.04708115    -0.60387442     1.12949204
C     -0.00390144    -0.74425014    -1.19449600
C      0.00863946    -1.34193869    -2.24290477
C      0.02433881    -2.03984715    -3.52000940
O      0.00138647    -3.44121875    -3.30716336
H      0.89856642     1.80936587    -0.59431289
H     -0.86202296     1.83227605    -0.62870898
H     -0.01069863     1.92982617     0.94464232
H     -0.84400021    -1.70285462    -4.11036750
H      0.92388834    -1.72653836    -4.07566303
H      0.01260151    -3.86582720    -4.17116285
      15
Molecule       1262 -1503.96951464   CCC#CC(C)=O
C     -0.04340398     1.53906737    -0.03124471
C      0.13985028     0.01051804    -0.02868710
C      0.75625642    -0.49524833     1.19016401
C      1.26912209    -0.88203360     2.21307393
C      1.88460509    -1.35178227     3.43938708
C      2.10147129    -2.84986689     3.52616654
O      2.20052152    -0.58970952     4.32887558
H      0.91993734     2.04519241     0.06971217
H     -0.50876662     1.86208597    -0.96679297
H     -0.67950367     1.85466316     0.79951256
H     -0.83099775    -0.48333628    -0.16519723
H      0.75184695    -0.29476410    -0.88737280
H      1.14497366    -3.37432122     3.42677171
H      2.73687258    -3.18605944     2.69970418
H      2.56695701    -3.09781461     4.48122679
      14
Molecule       1263 -1397.87146864   CCC#CC(N)=O
C      0.01100248     1.54684637     0.00984988
C     -0.02089293     0.00746844     0.00547230
C     -1.37264057    -0.53693341     0.01069859
C     -2.50218563    -0.95948811     0.01499299
C     -3.88827215    -1.40254413     0.02470404
N     -4.03252005    -2.76079888    -0.01411163
O     -4.82982708    -0.63334867     0.05449352
H      1.04510069     1.90306981     0.00575212
H     -0.49748807     1.94776348    -0.87055668
H     -0.48878392     1.94261320     0.89754299
H      0.51398126    -0.37384396    -0.87390298
H      0.52246226    -0.37882820     0.87747286
H     -3.23892363    -3.37499156     0.03411999
H     -4.96235415    -3.14207232     0.04620360
      12
Molecule       1264 -1203.90954679   NC(=O)C#CCO
N     -0.06945580     1.33434565    -0.02056848
C      0.05813602    -0.02570037    -0.01964513
O      1.12951784    -0.59833277    -0.03960397
C     -1.21454409    -0.73375993    -0.00666905
C     -2.23687370    -1.37137600     0.00545750
C     -3.48935164    -2.11529088     0.01873561
O     -3.22104926    -3.50750440     0.04204559
H      0.76953851     1.88837031     0.03402624
H     -0.96463550     1.77942334     0.08037693
H     -4.07489364    -1.79977752     0.89825298
H     -4.07497760    -1.82914602    -0.87067954
H     -4.06790999    -3.96535434     0.04577562
      17
Molecule       1266 -1613.14423957   CC(C)C#CCO
C      0.00195245     1.53831784     0.01430353
C     -0.01837069    -0.00273642    -0.03323264
C     -1.45899930    -0.54766549     0.02795281
C      0.68347179    -0.49791915    -1.21775391
C      1.24687887    -0.90413959    -2.20148172
C      1.93899689    -1.37683640    -3.39350890
O      1.97712496    -2.80031607    -3.39479271
H      1.02633063     1.91973800     0.00108276
H     -0.52714150     1.95732329    -0.84725913
H     -0.48899258     1.89511951     0.92533772
H      0.51729044    -0.37098790     0.85305650
H     -2.04093392    -0.19421895    -0.82886099
H     -1.46619960    -1.64052243     0.01393187
H     -1.95420912    -0.20869863     0.94371129
H      1.42072440    -0.99399229    -4.28823390
H      2.95687680    -0.95340031    -3.41218522
H      2.44148975    -3.07239198    -4.19301915
      15
Molecule       1267 -1427.21004635   CC(O)C#CCO
C      0.07077208     1.47411769    -0.18283333
C      0.01821586    -0.04563424     0.03140875
O      0.75119213    -0.43851999     1.19012323
C     -1.36402817    -0.53500718     0.06611995
C     -2.50878679    -0.90927564     0.12328612
C     -3.87207621    -1.43362223     0.19703579
O     -4.01790436    -2.72257250    -0.38120146
H      1.11339691     1.80172464    -0.19864938
H     -0.40792084     1.75203882    -1.12615479
H     -0.44988203     1.99318864     0.62852120
H      0.54246435    -0.53482998    -0.79853207
H      0.25711120    -0.13372074     1.95943438
H     -4.20523255    -1.42430711     1.24762895
H     -4.55733843    -0.78043769    -0.35477748
H     -3.33409906    -3.28622483    -0.00433901
      19
Molecule       1268 -1805.89632316   CCC#CC(C)C
C     -0.03743004     1.56497055     0.06495304
C      0.01098121     0.02725389     0.00274576
C      0.67730517    -0.47752843    -1.19426453
C      1.23816541    -0.86601261    -2.18796660
C      1.89713687    -1.35858723    -3.39905309
C      1.96933680    -2.89865817    -3.40504011
C      1.20008179    -0.82760347    -4.66750901
H      0.97189515     1.98551608     0.05921876
H     -0.57564292     1.97141892    -0.79573238
H     -0.54414775     1.89576133     0.97668471
H      0.52167288    -0.35757920     0.89522461
H     -1.01093006    -0.37151766     0.04854904
H      2.92839868    -0.97741007    -3.40202451
H      2.49055661    -3.27120891    -2.51928558
H      0.96378585    -3.33079896    -3.41224223
H      2.50133347    -3.25147382    -4.29463826
H      1.17446057     0.26527061    -4.67368707
H      1.72969207    -1.16703046    -5.56375458
H      0.16878513    -1.19039787    -4.72010109
      17
Molecule       1269 -1618.21326106   CCC#CC(C)O
C      0.03196865     1.53719855    -0.21699182
C     -0.03072595     0.06336408     0.22378975
C     -1.38485893    -0.48093656     0.21592410
C     -2.51615456    -0.89668071     0.19305357
C     -3.87787637    -1.44094592     0.21398683
C     -3.89864267    -2.92824317    -0.16822086
O     -4.51928806    -1.21761532     1.46982291
H      1.06426804     1.89891780    -0.19327233
H     -0.35156104     1.65461872    -1.23405617
H     -0.57015147     2.16583299     0.44438047
H      0.60853976    -0.54380997    -0.43010024
H      0.39279926    -0.03628158     1.23159786
H     -4.49384660    -0.88717962    -0.50533739
H     -3.29074121    -3.51073233     0.53168373
H     -4.92659555    -3.29882224    -0.13475590
H     -3.49556067    -3.07803993    -1.17414668
H     -3.92112658    -1.53591709     2.15496539
      18
Molecule       1270 -1647.78589980   COC=NC(C)C
C      0.00491493     1.37521517    -0.01842333
O     -0.01154046    -0.04511915     0.03522528
C      0.58030546    -0.67291767    -1.00187273
N      0.62373649    -1.92777922    -1.05524539
C      1.27920606    -2.53613047    -2.20579297
C      2.46786379    -3.37312908    -1.71822692
C      0.26111159    -3.39757149    -2.96246491
H      1.02959335     1.76717499    -0.01877815
H     -0.52498681     1.75188742    -0.90211787
H     -0.50839413     1.72288285     0.87888384
H      1.00218715     0.00426846    -1.76263926
H      1.66088374    -1.76252878    -2.89791495
H      2.12670178    -4.14434947    -1.02075450
H      2.96936018    -3.86090305    -2.56045411
H      3.19818316    -2.74664876    -1.19756719
H     -0.57281104    -2.78843535    -3.32365461
H      0.73035765    -3.88563821    -3.82291286
H     -0.14607451    -4.16957941    -2.30228018
      16
Molecule       1271 -1470.44670379   CC(=N)OCCO
C     -0.21825764     1.39076847    -0.08143758
C      0.05849100    -0.08415240    -0.02412090
N      1.23696849    -0.54881148    -0.00853803
O     -1.11897891    -0.77683396     0.01007294
C     -1.07141334    -2.20356387     0.03897772
C     -2.51586126    -2.67829908     0.02060054
O     -3.19019606    -2.26827023    -1.15025366
H      0.72301210     1.93797373    -0.09206379
H     -0.79564037     1.63379043    -0.97911889
H     -0.81595994     1.69805708     0.78231064
H      1.26356124    -1.56648608     0.03189760
H     -0.53762323    -2.57682975    -0.84438840
H     -0.55589128    -2.55219896     0.94420073
H     -2.53517958    -3.77275630     0.03554427
H     -3.02291438    -2.31943120     0.92993137
H     -3.09052170    -1.31091615    -1.20035934
      17
Molecule       1272 -1592.85685843   CC(=O)CCCO
C     -0.06527356     1.50561422     0.01051827
C      0.07657534    -0.00781007     0.00215865
O      1.15864253    -0.54690883    -0.01169105
C     -1.22433058    -0.80379128     0.01001310
C     -1.01938891    -2.31669328    -0.00047839
C     -2.33560703    -3.08174304     0.00786709
O     -2.03308661    -4.46727351    -0.00290697
H      0.92144103     1.96986962     0.00384791
H     -0.63641064     1.84080204    -0.86260516
H     -0.62078943     1.83262897     0.89670402
H     -1.80547584    -0.48703924     0.88863943
H     -1.82214191    -0.47719911    -0.85370793
H     -0.44029485    -2.60803988    -0.88225219
H     -0.42346983    -2.61787817     0.86665410
H     -2.92172881    -2.80773595     0.90171801
H     -2.93881611    -2.79768565    -0.87136250
H     -2.86028203    -4.95742981     0.00265262
      16
Molecule       1273 -1488.07532730   CC(=O)NCCO
C     -0.11498732     1.47248717    -0.00351695
C     -0.00120481    -0.03633706     0.15889484
O      0.88976906    -0.54976026     0.81342273
N     -0.95978806    -0.76015543    -0.48795363
C     -1.03404918    -2.20578963    -0.42297211
C     -2.42415620    -2.66129921    -0.00573557
O     -3.33816950    -2.14220535    -0.96683155
H      0.77677999     1.83893089    -0.51963274
H     -1.00101475     1.79040328    -0.55927770
H     -0.12872570     1.93162452     0.98810175
H     -1.70202290    -0.29308066    -0.98207521
H     -0.79335678    -2.64684572    -1.39948185
H     -0.28223050    -2.53591729     0.29680191
H     -2.45606159    -3.76090046     0.02557674
H     -2.65014505    -2.28184915     1.00168802
H     -4.23341597    -2.32132179    -0.66611173
      15
Molecule       1274 -1422.95427713   CC(=O)OCCO
C     -0.21933411     1.42381901    -0.02317206
C      0.02591200    -0.06375162     0.05072308
O      1.09934181    -0.59832385     0.15017904
O     -1.14220442    -0.74540917    -0.00947016
C     -1.03906076    -2.18377096     0.02685647
C     -2.46076319    -2.71244860    -0.02398480
O     -3.12767619    -2.33785817    -1.21298137
H      0.72767939     1.95200464     0.07893746
H     -0.68342094     1.67898997    -0.98046698
H     -0.90952880     1.73337239     0.76639398
H     -0.45844290    -2.52251535    -0.83633357
H     -0.51982081    -2.49351386     0.93925970
H     -2.43494771    -3.80683498    -0.00459274
H     -3.00695125    -2.37447963     0.87090388
H     -3.07582346    -1.37715298    -1.26439046
      19
Molecule       1275 -1782.54983337   CCCCC(C)=O
C     -0.04798372     1.55571787     0.08448799
C      0.08857527     0.03128090     0.04280592
C      0.67703183    -0.47800133    -1.27681609
C      0.81552826    -1.99886087    -1.32382902
C      1.39921423    -2.52972249    -2.62780551
C      1.55830332    -4.03822101    -2.72706551
O      1.71880977    -1.79510489    -3.53437642
H      0.92529395     2.04271511    -0.04133971
H     -0.70167632     1.91547078    -0.71771705
H     -0.46999415     1.89418882     1.03592212
H      0.71956932    -0.30312376     0.87751003
H     -0.89518054    -0.42941581     0.20618650
H      0.05295627    -0.14941274    -2.11601867
H      1.65991219    -0.02372965    -1.44794285
H      1.44659475    -2.36235287    -0.49944218
H     -0.15713563    -2.48780264    -1.16620832
H      0.58927240    -4.53413230    -2.60070307
H      1.98225697    -4.30345191    -3.69626551
H      2.20926463    -4.40766970    -1.92664830
      18
Molecule       1276 -1677.01152581   CCCCC(N)=O
C      0.01673759     1.55294476     0.09881000
C     -0.04785919     0.02813881    -0.02383936
C      0.73184407    -0.50480976    -1.22928216
C      0.67540332    -2.02850474    -1.35637357
C      1.31947915    -2.53313303    -2.64705725
N      1.79490396    -3.81400186    -2.58805079
O      1.40169980    -1.85944943    -3.65559429
H      1.05067940     1.89677347     0.21369439
H     -0.39366007     2.03787164    -0.79365177
H     -0.55099700     1.90957396     0.96393687
H      0.33867264    -0.42970900     0.89696730
H     -1.09666758    -0.28939442    -0.10090789
H      0.34748978    -0.06815465    -2.15673517
H      1.78002510    -0.18678199    -1.16094888
H      1.13942221    -2.51279431    -0.48802248
H     -0.37234677    -2.36170363    -1.36743897
H      1.64645856    -4.40252642    -1.78744430
H      2.12896644    -4.23428899    -3.44001173
      18
Molecule       1277 -1675.73642657   CCCNC(C)=O
C      0.15236087     1.47001806     0.10971784
C      0.25297911    -0.04929110    -0.04604979
C      0.25515308    -0.48366776    -1.51707778
N      0.33720830    -1.92369296    -1.69300610
C      1.49508336    -2.55788202    -2.04746871
C      1.40714076    -4.07610660    -2.11064939
O      2.52709359    -1.96098961    -2.29765212
H      0.99551129     1.97306041    -0.37580414
H     -0.76819578     1.85697263    -0.34180483
H      0.15284196     1.76144038     1.16406858
H      1.17016632    -0.41836382     0.42701920
H     -0.58403814    -0.53295154     0.47516453
H     -0.64685813    -0.11142697    -2.01970298
H      1.12288820    -0.06456733    -2.03240336
H     -0.46386603    -2.48208140    -1.44927795
H      0.39304326    -4.46617119    -1.98865999
H      1.80628226    -4.40926061    -3.07141487
H      2.04418322    -4.49917231    -1.32844098
      17
Molecule       1278 -1564.24054412   CCCNC(N)=O
C     -0.12630027     1.51091894     0.05851764
C     -0.08609591    -0.01624919     0.15356108
C      1.07801206    -0.51363561     1.01574063
N      1.13242547    -1.96335936     1.09948216
C      1.22280833    -2.61276692     2.30877750
N      1.41901172    -3.98850966     2.19131509
O      1.16339140    -2.05283030     3.38796806
H      0.79553959     1.90685226    -0.38221876
H     -0.96219952     1.84821444    -0.56124019
H     -0.24001373     1.96524485     1.04870650
H     -1.02354834    -0.39612195     0.57607974
H     -0.00451833    -0.44673812    -0.85386180
H      2.02618888    -0.11686186     0.62367742
H      0.97986580    -0.15612585     2.04351179
H      1.42005036    -2.46603935     0.27522748
H      0.99261157    -4.44917719     1.40047659
H      1.25635045    -4.46424899     3.06632132
      17
Molecule       1279 -1611.35395505   CCCOC(C)=O
C     -0.01045882     1.47520572     0.08881866
C      0.13095945    -0.04763605     0.01448956
C      0.69222403    -0.49955936    -1.32378127
O      0.78853881    -1.93620369    -1.29988080
C      1.27276888    -2.51243662    -2.41969460
C      1.32314452    -4.01439130    -2.26732484
O      1.61265677    -1.89383284    -3.39651769
H      0.95671846     1.97274252    -0.04132641
H     -0.68391661     1.85197929    -0.68861870
H     -0.41507310     1.78332932     1.05687320
H      0.78849760    -0.40663189     0.81460406
H     -0.84238121    -0.52667681     0.17115944
H      0.04864742    -0.19770012    -2.15737451
H      1.68547582    -0.07722169    -1.51158110
H      0.32224100    -4.40477923    -2.06245142
H      1.71618553    -4.45865089    -3.18087540
H      1.95664102    -4.28455920    -1.41769669
      16
Molecule       1280 -1501.63266938   CCCOC(N)=O
C     -0.05816447     1.47719602     0.05637974
C      0.03468124    -0.04864120    -0.03036106
C      0.75006932    -0.50142473    -1.29293548
O      0.78723180    -1.93767853    -1.28393095
C      1.40050520    -2.50420636    -2.35108696
N      1.42384605    -3.86479703    -2.20513081
O      1.88203764    -1.89309852    -3.27609651
H      0.93578223     1.93748077     0.06428304
H     -0.60857550     1.89257231    -0.79475333
H     -0.57487820     1.78636004     0.96922176
H      0.56746136    -0.44606871     0.84123201
H     -0.96830298    -0.49070943    -0.01250951
H      0.23252877    -0.15876598    -2.19565934
H      1.77386001    -0.11432920    -1.33795967
H      0.80547066    -4.28772459    -1.53391335
H      1.65268242    -4.39170043    -3.03026451
      17
Molecule       1282 -1587.85247042   CCOCC(C)=O
C     -0.01336544     1.49201351    -0.01237323
C     -0.03939526    -0.02559006    -0.06391024
O      0.71896559    -0.44753385    -1.18142286
C      0.76940237    -1.83191080    -1.32262801
C      1.62426991    -2.21913868    -2.52751106
C      1.65157149    -3.70724349    -2.83724372
O      2.22482159    -1.40546362    -3.18177619
H      1.01434740     1.85342223     0.08084866
H     -0.44222888     1.91320685    -0.92574967
H     -0.59048658     1.85374310     0.84381031
H      0.38011298    -0.45372041     0.86270269
H     -1.07618769    -0.39452380    -0.14663865
H      1.20164849    -2.32282639    -0.42940960
H     -0.23713022    -2.27384878    -1.44948296
H      1.83085382    -4.30190549    -1.93518279
H      0.68092855    -4.01936558    -3.24052690
H      2.42542836    -3.91122446    -3.57796303
      16
Molecule       1283 -1481.49777305   CCOCC(N)=O
C     -0.08495277     1.47970313     0.09449681
C      0.05278678    -0.03018749     0.00618186
O      0.67876012    -0.49022073     1.18787175
C      0.86917101    -1.87120929     1.20753260
C      1.67455306    -2.25134412     2.45619526
N      1.57408519    -3.57880428     2.78198005
O      2.38056347    -1.47460514     3.05647097
H      0.89786698     1.94639530     0.20210544
H     -0.56248885     1.87194438    -0.80833461
H     -0.69240186     1.75864809     0.95988535
H     -0.93699626    -0.50449151    -0.11184354
H      0.65238258    -0.31633390    -0.87501113
H     -0.09362582    -2.41426497     1.19405789
H      1.43673882    -2.21586674     0.32386485
H      0.83528791    -4.15676437     2.41951050
H      2.03728737    -3.88208964     3.62361559
      17
Molecule       1285 -1588.62807212   COCCC(C)=O
C      0.01042417     1.36709944     0.09003271
O      0.13262464    -0.03450908     0.06508755
C      0.62238218    -0.51659525    -1.16796533
C      0.70984847    -2.03208962    -1.07282954
C      1.22749450    -2.68448540    -2.34473400
C      1.34244778    -4.19837550    -2.32549564
O      1.53097307    -2.03196225    -3.31850329
H      0.98001423     1.86550688    -0.06881048
H     -0.68921956     1.73083621    -0.67934286
H     -0.37231060     1.64564704     1.07501258
H     -0.04101395    -0.22435286    -1.99679990
H      1.61286812    -0.09093585    -1.39205826
H      1.35800096    -2.31956059    -0.23452067
H     -0.27586991    -2.45135251    -0.83184218
H      0.36592386    -4.65267416    -2.12351169
H      1.72179013    -4.55316501    -3.28440987
H      2.01327163    -4.51994753    -1.52090589
      16
Molecule       1286 -1483.26609473   COCCC(N)=O
C     -0.03969703     1.36450171    -0.04415120
O     -0.01401822    -0.04135154     0.00251490
C      0.68302438    -0.53498521     1.12698937
C      0.63752390    -2.05473391     1.06811737
C      1.34208367    -2.69342164     2.25969253
N      1.45865056    -4.05273520     2.19063151
O      1.77524798    -2.05107278     3.19757302
H      0.97446297     1.79088179    -0.10376154
H     -0.59682393     1.65340086    -0.93889934
H     -0.53781194     1.79450523     0.83941915
H      1.72672725    -0.18408456     1.12811355
H      0.22832863    -0.17875317     2.06320649
H     -0.40794942    -2.38684885     1.04536366
H      1.09121436    -2.40471210     0.13347507
H      1.03359059    -4.59104472     1.45642209
H      1.85038090    -4.53661850     2.98171477
      16
Molecule       1287 -1487.23634714   NC(=O)CCCO
N     -0.02994513     1.29545699    -0.21075490
C      0.04875989    -0.00734880     0.19417415
O      1.08309560    -0.49759929     0.60163926
C     -1.26548806    -0.78424777     0.10848811
C     -1.03893827    -2.28506020    -0.07536659
C     -2.32778647    -3.08745094     0.03374996
O     -2.00784333    -4.45364699    -0.17504795
H      0.78108393     1.87999929    -0.09127003
H     -0.89619411     1.72127830    -0.48850060
H     -1.80693270    -0.59869757     1.04737407
H     -1.89443834    -0.37719557    -0.69289690
H     -0.58325768    -2.47998551    -1.05243189
H     -0.32403924    -2.63249581     0.67502781
H     -2.78003224    -2.92978189     1.02767747
H     -3.05868214    -2.73175524    -0.71254398
H     -2.81708332    -4.96755353    -0.10162926
      15
Molecule       1288 -1376.62713557   NC(=O)NCCO
N     -0.05166599     1.33520464    -0.15718994
C      0.03072786    -0.03299580     0.09031062
O      1.03236430    -0.55720965     0.54318215
N     -1.10857629    -0.72700399    -0.24001535
C     -1.11798943    -2.17681178    -0.24668759
C     -2.51935636    -2.69252377     0.03074812
O     -3.36542206    -2.17754740    -0.99352617
H      0.68050084     1.84905952     0.30941841
H     -0.96105716     1.76684904    -0.08325632
H     -1.79370511    -0.29112794    -0.83725424
H     -0.77416136    -2.57772803    -1.21149365
H     -0.41935034    -2.51795655     0.51964612
H     -2.51157155    -3.79287192     0.02789480
H     -2.84833649    -2.35162781     1.02345634
H     -4.27511957    -2.40384604    -0.78115108
      14
Molecule       1289 -1313.27252456   NC(=O)OCCO
N     -0.21771399     1.26673933    -0.16793446
C      0.01546757    -0.07614987    -0.06409072
O      1.10149067    -0.60275782    -0.06638142
O     -1.16572659    -0.74529721     0.01000774
C     -1.05753540    -2.17993450     0.06213211
C     -2.47804369    -2.71196233     0.01776529
O     -3.13993585    -2.36816196    -1.18342368
H      0.57717645     1.86440569    -0.01947785
H     -1.12536233     1.62290348     0.07887692
H     -0.47619875    -2.52945252    -0.79538526
H     -0.54147940    -2.47984620     0.98025242
H     -2.45035130    -3.80543311     0.06516791
H     -3.02955684    -2.35247944     0.90123468
H     -3.05927041    -1.41246174    -1.27546850
      21
Molecule       1291 -1892.82332738   CC(C)CCCO
C     -0.08487406     1.56151883     0.11298638
C     -0.02061279     0.03245738    -0.00895282
C     -1.43255157    -0.56889775     0.00587958
C      0.74623061    -0.42680547    -1.26296802
C      2.22817624    -0.03866066    -1.29351783
C      2.96092849    -0.61533376    -2.49792003
O      4.31302506    -0.18469382    -2.43857279
H      0.90984191     2.01144517     0.17668771
H     -0.59564252     2.00031918    -0.75314046
H     -0.63986131     1.85934721     1.00887230
H      0.51839870    -0.35352453     0.86879118
H     -2.01554174    -0.21996145    -0.85520890
H     -1.40202985    -1.66291889    -0.03577312
H     -1.97740420    -0.28213474     0.91146544
H      0.66452156    -1.52011567    -1.33790667
H      0.24194843    -0.02514375    -2.15427918
H      2.34776716     1.05001677    -1.31519900
H      2.72945441    -0.39032734    -0.38286211
H      2.89259768    -1.71584170    -2.48343388
H      2.47478976    -0.27373476    -3.42702956
H      4.77802503    -0.54888682    -3.19722099
      19
Molecule       1292 -1706.87030888   CC(C)OCCO
C     -0.24505696     1.52390754     0.07652068
C     -0.08969791     0.01231640    -0.04496256
C      0.83172975    -0.56201478     1.03426257
O     -1.40371047    -0.53561233     0.03535154
C     -1.54320129    -1.87836736    -0.39358801
C     -3.03663652    -2.12488030    -0.55522799
O     -3.60816761    -1.22422486    -1.48168158
H      0.72531085     2.02037603    -0.01494286
H     -0.90595247     1.90609248    -0.70625769
H     -0.67680959     1.78477140     1.04802270
H      0.32956492    -0.22921782    -1.03640947
H      0.42458908    -0.35544009     2.02938157
H      0.95349824    -1.64388091     0.93010125
H      1.82575229    -0.10885469     0.96607034
H     -1.03313639    -2.02292457    -1.35943068
H     -1.11569805    -2.58703626     0.33218359
H     -3.20557694    -3.13826672    -0.93433261
H     -3.52028135    -2.04863612     0.43211271
H     -3.27985981    -0.35461085    -1.22253508
      19
Molecule       1293 -1707.52040869   CC(O)CCCO
C     -0.03292807     1.54624618    -0.02472210
C     -0.00612492     0.01743666    -0.00222133
O      0.67259626    -0.49985524    -1.14587944
C      0.72150296    -0.53259903     1.22426592
C      0.68260289    -2.06012350     1.31753348
C      1.45134428    -2.59549608     2.51722707
O      1.33051934    -4.01079530     2.52196193
H      0.98638438     1.94559494    -0.02833803
H     -0.54556618     1.91492454    -0.92090965
H     -0.56207667     1.94557424     0.84694372
H     -1.04485887    -0.35584106     0.01415197
H      0.20779943    -0.19534580    -1.93123167
H      1.76262842    -0.18504200     1.18402060
H      0.27300632    -0.08801577     2.12189071
H     -0.35617090    -2.40665861     1.38929502
H      1.09843110    -2.49420132     0.40372369
H      2.50764130    -2.28630270     2.44940576
H      1.04659224    -2.16005863     3.44673778
H      1.83150394    -4.35193625     3.26829671
      23
Molecule       1294 -2082.12912897   CCCCC(C)C
C      0.08958978     1.58165247    -0.03987517
C      0.02889897     0.05177143    -0.04380301
C     -1.39901281    -0.49671258     0.06019084
C     -1.45745252    -2.02877995     0.05983866
C     -2.87309267    -2.63469077     0.05710663
C     -2.80656725    -4.15534014    -0.14054311
C     -3.66220941    -2.29240149     1.32906117
H      1.12015730     1.94259386    -0.11647912
H     -0.47360491     2.00224888    -0.88060796
H     -0.33917515     1.99246838     0.88111631
H      0.49780888    -0.33172162    -0.95978411
H      0.62829558    -0.34091611     0.78844178
H     -1.86502606    -0.10094891     0.97154668
H     -1.99611507    -0.10986298    -0.77807096
H     -0.91878074    -2.39887027    -0.82353629
H     -0.90653908    -2.41453792     0.93048215
H     -3.41504329    -2.20839803    -0.80026808
H     -2.26850932    -4.63403485     0.68678879
H     -3.80838352    -4.59593098    -0.18164818
H     -2.28636922    -4.41563635    -1.06849831
H     -4.66090292    -2.74125116     1.30316316
H     -3.15039333    -2.67673552     2.22010683
H     -3.78927484    -1.21366951     1.45721532
      21
Molecule       1295 -1897.09729437   CCCCC(C)O
C      0.02599151     1.58351836     0.03476510
C      0.00748575     0.05271656     0.00589558
C     -1.40906529    -0.53061462    -0.00067377
C     -1.43985232    -2.06132213    -0.03535369
C     -2.85508623    -2.64897777     0.04281517
C     -2.86064662    -4.17379923    -0.07193816
O     -3.53638854    -2.22198725     1.22291410
H      1.04907268     1.97263287     0.04478524
H     -0.48075766     2.00171915    -0.84219315
H     -0.48608963     1.96766690     0.92400708
H      0.55397606    -0.30377830    -0.87775317
H      0.55516446    -0.33629249     0.87501561
H     -1.95833503    -0.18721866     0.88366502
H     -1.95902776    -0.13945284    -0.86833785
H     -0.95431103    -2.42579417    -0.95064536
H     -0.84787720    -2.46395787     0.80161749
H     -3.45460451    -2.22916229    -0.77548353
H     -2.26098037    -4.62513479     0.72902671
H     -3.88122101    -4.55776682     0.00872357
H     -2.43836882    -4.50275730    -1.02709506
H     -3.07065026    -2.60102507     1.97704639
      21
Molecule       1296 -1893.84052023   CCCOC(C)C
C      0.04245425     1.50289004     0.05633296
C     -0.04535913    -0.01495184    -0.11820083
C     -1.44904908    -0.55161845     0.13369214
O     -1.43253549    -1.95110265    -0.04982857
C     -2.70270402    -2.59009973    -0.01065489
C     -2.51490765    -3.96053356    -0.65319503
C     -3.24990276    -2.69689725     1.41676586
H      1.05871722     1.86234231    -0.12940801
H     -0.62555795     2.02469368    -0.63811195
H     -0.23544659     1.80561368     1.07210084
H      0.25906504    -0.30126452    -1.13140713
H      0.64619661    -0.51728256     0.56802006
H     -1.77277629    -0.28317793     1.15284905
H     -2.16674244    -0.08370591    -0.56345004
H     -3.41308654    -2.00355107    -0.61926013
H     -1.80025635    -4.55483565    -0.07478084
H     -3.46369829    -4.50391216    -0.69370707
H     -2.12684687    -3.85521485    -1.66967095
H     -2.55575043    -3.26414482     2.04550337
H     -3.39860236    -1.71317435     1.87087608
H     -4.21644395    -3.21101319     1.41779493
      21
Molecule       1297 -1892.96326199   CCOCC(C)C
C     -0.01081882     1.51074210    -0.04068850
C      0.01720232    -0.00838564    -0.01673772
O      0.67562558    -0.46651502    -1.17794599
C      0.75821888    -1.87290681    -1.26063552
C      1.44893753    -2.26305644    -2.56718109
C      1.67086536    -3.77943055    -2.61772853
C      0.65867792    -1.76451539    -3.78312139
H      1.00615542     1.91248529    -0.06605745
H     -0.54251650     1.87048346    -0.92626661
H     -0.51576325     1.89806179     0.84935392
H      0.53948215    -0.37085034     0.88561712
H     -1.00856662    -0.41369626     0.02465829
H      1.32030399    -2.27262413    -0.39852340
H     -0.25242021    -2.31940362    -1.22048604
H      2.42870053    -1.76670523    -2.56627546
H      0.71582963    -4.31840016    -2.60163939
H      2.19451881    -4.06662327    -3.53485196
H      2.26681922    -4.13007283    -1.76817913
H      1.19419355    -1.97630973    -4.71425419
H     -0.31863008    -2.25967783    -3.84143002
H      0.48766472    -0.68769994    -3.71794206
      19
Molecule       1298 -1707.87369652   CCOCC(C)O
C     -0.11504892     1.50496590    -0.13448018
C     -0.05433174    -0.01162564    -0.07175388
O     -1.37317819    -0.51413838     0.02177810
C     -1.44933947    -1.92678580     0.07392868
C     -2.93251960    -2.29747883     0.03156519
C     -3.68582226    -1.84015969     1.28414327
O     -3.51894135    -1.77096843    -1.15074111
H      0.89327387     1.92351277    -0.20427782
H     -0.68657178     1.83170911    -1.00806441
H     -0.59696003     1.90734817     0.76102101
H      0.44193683    -0.41936436    -0.96804439
H      0.53518297    -0.33993353     0.80024164
H     -0.93375113    -2.36623162    -0.79452577
H     -0.96969962    -2.31184822     0.98872159
H     -3.00460836    -3.38828004    -0.05774357
H     -3.56517587    -0.76270674     1.42898440
H     -4.75045399    -2.06250115     1.17751712
H     -3.31124107    -2.34956552     2.17891149
H     -3.22160396    -0.85380460    -1.19914923
      21
Molecule       1299 -1888.23686067   COCCC(C)C
C      0.06446937     1.38938064    -0.06000087
O      0.03063151    -0.01558775    -0.06860352
C     -1.27604987    -0.53541631     0.06466753
C     -1.18827073    -2.05689877     0.05545745
C     -2.54614265    -2.78001202     0.05087783
C     -2.34405011    -4.28796992    -0.15105628
C     -3.36208189    -2.51209546     1.32466929
H      1.10852541     1.69448873    -0.16748706
H     -0.51763581     1.81970329    -0.89128465
H     -0.33094008     1.80474494     0.88131885
H     -1.73400479    -0.16624731     0.99737258
H     -1.91362452    -0.18332847    -0.76651901
H     -0.61767489    -2.34761378    -0.83472263
H     -0.59772686    -2.38205007     0.92202221
H     -3.12451995    -2.40268619    -0.80549820
H     -1.76805950    -4.71929843     0.67647339
H     -3.30346176    -4.81391814    -0.19640181
H     -1.80048757    -4.49741526    -1.07819914
H     -3.59494148    -1.45070429     1.45139560
H     -4.31200607    -3.05659687     1.30201163
H     -2.81296568    -2.84146728     2.21520871
      19
Molecule       1300 -1703.27844468   COCCC(C)O
C      0.02293964     1.37525488    -0.03240254
O      0.03314820    -0.03049732    -0.00929070
C      0.66236242    -0.55345004     1.14201526
C      0.63722181    -2.07362588     1.05762451
C      1.32805597    -2.75069303     2.24676482
C      1.23739349    -4.27509902     2.17643811
O      2.68330068    -2.32025024     2.38109406
H      1.04249400     1.79326470    -0.01726612
H     -0.47186493     1.68606156    -0.95611840
H     -0.52860887     1.79605833     0.82404246
H      1.70093289    -0.19635420     1.21666863
H      0.13930132    -0.21279964     2.05350437
H     -0.40342587    -2.41259176     0.99364573
H      1.12527640    -2.38551890     0.12372794
H      0.84995935    -2.41039429     3.17459088
H      0.19588421    -4.61226566     2.18424710
H      1.70069344    -4.64877238     1.25449009
H      1.75667261    -4.72495251     3.02687388
H      3.16434165    -2.63529288     1.60729170
      17
Molecule       1301 -1645.29092216   CC1(C)CCC1=O
C     -0.15406317     1.52258800     0.09495764
C     -0.02635590    -0.00107099    -0.02468358
C     -1.37567407    -0.69415020     0.16276468
C      0.83868233    -0.47147709    -1.24797536
C      2.01457678    -0.86466623    -0.30329408
C      1.09555139    -0.55093341     0.88762187
O      1.17894945    -0.71224257     2.07122868
H      0.81229323     2.02217006    -0.03156329
H     -0.83459720     1.90948856    -0.67167120
H     -0.54951048     1.80054553     1.07689005
H     -2.09526305    -0.35098963    -0.58896854
H     -1.28555899    -1.78146405     0.07209426
H     -1.78537724    -0.47437763     1.15361259
H      0.40581869    -1.32491536    -1.77430174
H      1.06711749     0.30875050    -1.97640202
H      2.37336516    -1.89639570    -0.34912920
H      2.88420687    -0.20159357    -0.35069623
      16
Molecule       1302 -1539.68421607   CC1(C)CNC1=O
C     -0.05132633     1.53845675    -0.00677361
C     -0.03851995     0.01151940    -0.01890257
C     -1.42160287    -0.58420619     0.23301663
C      0.76605885    -0.64051020    -1.19609690
N      1.71028812    -1.13549716    -0.19257085
C      1.06732323    -0.59821721     0.89395942
O      1.29470009    -0.61122645     2.07476100
H      0.94307355     1.95038063    -0.20603931
H     -0.74132605     1.93107479    -0.76185308
H     -0.37477861     1.90540720     0.97218609
H     -2.14072771    -0.23733918    -0.51729017
H     -1.39947745    -1.67825019     0.20428153
H     -1.78842113    -0.28339372     1.21921761
H      0.23515992    -1.42913584    -1.73979469
H      1.20017780     0.06824919    -1.90927568
H      2.55250333    -1.68645325    -0.26933896
      16
Molecule       1303 -1524.83608701   CC1(C)COC1=N
C     -0.10284065     1.53923128     0.07703675
C     -0.02007461     0.01486290    -0.00313593
C     -1.38979551    -0.64567300     0.15358108
C      0.86613170    -0.54718381    -1.14705752
O      1.81664349    -1.07290258    -0.16827333
C      1.06231982    -0.59180632     0.88088347
N      1.24503938    -0.65610435     2.11931875
H      0.88144487     2.00158393    -0.04394155
H     -0.76507644     1.93216366    -0.70208479
H     -0.49919009     1.84480574     1.04959841
H     -2.07858278    -0.29706810    -0.62361089
H     -1.31988829    -1.73554864     0.08643262
H     -1.81909394    -0.39699066     1.12836578
H      0.43347738    -1.35560473    -1.74248470
H      1.34445871     0.19083340    -1.79652195
H      2.10637561    -1.15552486     2.34764178
      15
Molecule       1304 -1475.79120193   CC1(C)COC1=O
C     -0.11539323     1.54911573     0.05422237
C     -0.03031009     0.02454937    -0.02297894
C     -1.39461276    -0.64242317     0.15401507
C      0.85937027    -0.54628222    -1.15442514
O      1.81303466    -1.05802127    -0.16826087
C      1.06566383    -0.57424589     0.87607544
O      1.29904266    -0.65748962     2.03896919
H      0.86471031     2.01626911    -0.08202146
H     -0.78935430     1.93595063    -0.71742102
H     -0.50246652     1.85787683     1.02971539
H     -2.09342792    -0.29812561    -0.61566963
H     -1.32342652    -1.73240345     0.08864536
H     -1.81505739    -0.39088754     1.13212648
H      0.43365299    -1.36527271    -1.73858910
H      1.33857857     0.18506566    -1.80919057
      16
Molecule       1305 -1520.27158314   CC1(C)NCC1=O
C     -0.25749739     1.57969322     0.06812684
C      0.02975448     0.08165888     0.02259396
C     -1.22552686    -0.73716943    -0.29538532
N      1.23211326    -0.27203479    -0.80764352
C      1.89199585    -1.00778348     0.30451653
C      0.79577400    -0.48050795     1.24098432
O      0.60846667    -0.48034911     2.42071114
H      0.65922279     2.14328799     0.25781611
H     -0.67210412     1.91845340    -0.88739524
H     -0.97929075     1.80651718     0.85905603
H     -1.61163311    -0.46559036    -1.28465296
H     -1.01824917    -1.81246944    -0.29143339
H     -2.01213063    -0.54206419     0.43964899
H      1.00695561    -0.86222558    -1.60097220
H      1.88883716    -2.10402173     0.23014868
H      2.91325975    -0.67910500     0.52598475
      15
Molecule       1306 -1457.56707194   CC1(C)OCC1=O
C     -0.18666782     1.56758609     0.09501548
C      0.00170878     0.05694746     0.03288993
C     -1.26719175    -0.69152317    -0.35577500
O      1.12885843    -0.31073467    -0.82630326
C      1.89772308    -0.89170232     0.24229591
C      0.77259508    -0.54929069     1.22323321
O      0.56874846    -0.68470748     2.39075289
H      0.74675149     2.07017336     0.36216608
H     -0.51142166     1.94232097    -0.88078072
H     -0.94657080     1.82574345     0.83862943
H     -1.61041576    -0.35586830    -1.33944284
H     -1.08966962    -1.76921549    -0.40374425
H     -2.05966212    -0.50110964     0.37415075
H      2.09049340    -1.96369952     0.10556141
H      2.84989550    -0.37597317     0.42236764
      14
Molecule       1307 -1352.17622911   CC1(N)COC1=O
C     -0.10458917     1.56091847     0.02524421
C     -0.03934210     0.03505136    -0.05678489
N     -1.31671936    -0.65245619     0.08629791
C      0.87449306    -0.53709882    -1.17017025
O      1.81603751    -1.03160565    -0.15732489
C      1.02375858    -0.59452110     0.86417308
O      1.18685371    -0.72036533     2.03565879
H      0.88139090     2.02188282    -0.09222346
H     -0.75833401     1.95365821    -0.76203736
H     -0.51029242     1.86705059     0.99408283
H     -1.57071298    -0.68099999     1.07011571
H     -2.05155718    -0.13496678    -0.38851316
H      0.44161833    -1.36662414    -1.72970939
H      1.36537729     0.18345260    -1.82737230
      15
Molecule       1308 -1458.98398832   CC1(O)CCC1=O
C     -0.06081721     1.60878604     0.05828996
C     -0.08412213     0.08152537    -0.00598118
O     -1.39828246    -0.38502965     0.17786988
C      0.73535227    -0.49528476    -1.21743224
C      1.95753727    -0.75146724    -0.27837524
C      0.96868355    -0.60677651     0.88218374
O      0.86811445    -1.09697962     1.97277131
H      0.94180867     2.01161359    -0.11582619
H     -0.73201889     2.00849038    -0.70803458
H     -0.41139731     1.94973059     1.03627530
H     -1.39452312    -0.94198922     0.96648030
H      0.28786827    -1.42482830    -1.57280635
H      0.89380784     0.18503041    -2.05517561
H      2.47894000    -1.70816846    -0.34262698
H      2.69336558     0.05753402    -0.30526887
      14
Molecule       1309 -1352.95622338   CC1(O)CNC1=O
C     -0.05682997     1.59305138    -0.00975200
C     -0.04246970     0.07285377    -0.02135042
O     -1.33196827    -0.48025597     0.14739153
C      0.71986804    -0.61896841    -1.19348896
N      1.68661501    -1.09668515    -0.19446977
C      1.02318725    -0.60236728     0.89679703
O      1.18077990    -0.69628969     2.08610757
H      0.93842726     2.00238402    -0.20925268
H     -0.75394217     1.96821367    -0.76499254
H     -0.38000143     1.95716899     0.97101740
H     -1.54983918    -0.41481202     1.08486948
H      0.13224714    -1.40958302    -1.66704917
H      1.14723216     0.04771740    -1.94799904
H      2.44711496    -1.75704075    -0.26486567
      14
Molecule       1310 -1338.20975085   CC1(O)COC1=N
C     -0.11389762     1.57781785     0.07801165
C     -0.01668395     0.06117466    -0.00232473
O     -1.28051304    -0.56371973     0.08477117
C      0.82964979    -0.53542170    -1.15008496
O      1.79993720    -1.04897683    -0.17702641
C      1.05171730    -0.58286058     0.87756497
N      1.19272818    -0.69125882     2.11795287
H      0.86466397     2.04942068    -0.05353984
H     -0.79519960     1.94777620    -0.69375328
H     -0.50087976     1.87462833     1.05780240
H     -1.54883817    -0.53971668     1.01090701
H      0.34031659    -1.35040993    -1.68563124
H      1.30178214     0.16982023    -1.83697375
H      2.01925685    -1.23784185     2.36551936
      13
Molecule       1311 -1288.12822013   CC1(O)COC1=O
C     -0.12846412     1.57978772     0.06489333
C     -0.03631867     0.06383257    -0.02316453
O     -1.29472255    -0.56730532     0.05241590
C      0.82087684    -0.53468638    -1.15579857
O      1.78908595    -1.04033180    -0.17672326
C      1.04553490    -0.58196477     0.87805200
O      1.25250342    -0.71495379     2.04116899
H      0.85279994     2.04846121    -0.05629225
H     -0.80162817     1.95705557    -0.71038022
H     -0.52129190     1.87635982     1.04314040
H     -1.66979325    -0.37992425     0.92078748
H      0.34094009    -1.35532308    -1.69010983
H      1.29502839     0.16928802    -1.84158938
      19
Molecule       1312 -1758.74839921   CC1(C)CCC1O
C     -0.08174822     1.51059160     0.04793323
C     -0.01801374    -0.01920278     0.01159332
C     -1.39625550    -0.61501558    -0.25805637
C      1.15897493    -0.53070880    -0.88303406
C      2.04957643    -0.64441945     0.38444315
C      0.75267761    -0.60564808     1.23296128
O      0.70576222     0.18688453     2.39781757
H      0.89999454     1.95834491     0.22527895
H     -0.46073521     1.89225723    -0.90680651
H     -0.74668933     1.85592100     0.84480390
H     -1.79855381    -0.26282600    -1.21511969
H     -1.35791361    -1.70922873    -0.29554525
H     -2.10781445    -0.32982769     0.52553692
H      0.94338244    -1.50648130    -1.32786750
H      1.50084761     0.14282116    -1.67275791
H      2.69643401    -1.52006113     0.48046495
H      2.64546927     0.25699644     0.55002227
H      0.39909243    -1.62720530     1.44113286
H      1.22410778    -0.24845615     3.08165023
      17
Molecule       1313 -1572.56257470   CC1(C)OCC1O
C     -0.13189613     1.53505108     0.06299006
C     -0.00294541     0.01736097     0.05623543
C     -1.30361549    -0.67583829    -0.31844322
O      1.08071221    -0.40673081    -0.83028350
C      1.91907238    -0.77999809     0.27803855
C      0.75933528    -0.57483458     1.27455077
O      0.93927796     0.32636361     2.33948689
H      0.81266609     2.00848026     0.33702766
H     -0.42144882     1.87939843    -0.93474160
H     -0.89273751     1.85838551     0.77959406
H     -1.64283179    -0.34419755    -1.30506996
H     -1.16928489    -1.76083801    -0.35240645
H     -2.08808698    -0.44213576     0.40950815
H      2.32122340    -1.79437819     0.16945533
H      2.74573101    -0.07395908     0.43742765
H      0.31747778    -1.51819267     1.62035309
H      1.36289807    -0.13877037     3.06693915
      17
Molecule       1314 -1574.76513293   CC1(O)CCC1O
C      0.33650750     1.47030004    -0.08375806
C     -0.01682133    -0.01083369    -0.01462005
O     -1.41838105    -0.20550763     0.01327970
C      0.79846186    -0.89776555    -1.01115089
C      1.77526684    -1.24067434     0.14653689
C      0.68099528    -0.76479415     1.14103819
O      1.03891948     0.03480135     2.24268471
H      1.41772396     1.63051583    -0.06984461
H     -0.05344492     1.90502389    -1.01303170
H     -0.09595922     2.00231329     0.76695536
H     -1.81749696     0.37754706    -0.64102461
H      0.20409669    -1.75953698    -1.32343978
H      1.21453493    -0.40652272    -1.89403013
H      2.12316690    -2.27218888     0.23179423
H      2.63776565    -0.56945216     0.17359096
H      0.03615814    -1.60197808     1.44035695
H      1.36607891    -0.53802664     2.94241930
      21
Molecule       1315 -1944.42092098   CC1CCC1(C)C
C     -0.65195332     1.23873781    -0.05931340
C      0.15509716    -0.05053878    -0.10974285
C      1.56447647    -0.04637517    -0.75965244
C      2.02982095    -1.05524921     0.32187106
C      0.79219232    -0.66460349     1.19246104
C      1.15921879     0.38251607     2.24803093
C      0.01922355    -1.81630484     1.82851799
H     -0.08295071     2.05820165     0.39148743
H     -0.93842504     1.55453080    -1.06899287
H     -1.57485213     1.11521483     0.51917728
H     -0.45168561    -0.83104928    -0.58536136
H      1.63751888    -0.35412462    -1.80577718
H      2.05762034     0.92550290    -0.65563799
H      1.96790971    -2.08979257    -0.02935356
H      3.01656874    -0.90012605     0.76764799
H      1.73640094     1.21066541     1.82413530
H      0.26665414     0.80642728     2.72161187
H      1.76910083    -0.07256733     3.03688856
H      0.60419919    -2.29786736     2.62149997
H     -0.91786721    -1.46629275     2.27867155
H     -0.23217893    -2.58275033     1.08739492
      19
Molecule       1316 -1760.97166526   CC1CCC1(C)O
C     -0.63489431     1.27871654    -0.04143967
C      0.13159430    -0.03432744    -0.06060218
C      1.52478495    -0.11797969    -0.74339282
C      1.96864689    -1.11010071     0.36445359
C      0.77333198    -0.61191941     1.23588690
C      1.18308044     0.42146513     2.28062026
O     -0.05708794    -1.60568494     1.81211977
H     -0.02172314     2.10331538     0.33749389
H     -0.96195949     1.55079695    -1.05110880
H     -1.52936611     1.20730608     0.58704679
H     -0.50785847    -0.82906365    -0.46006693
H      1.55586973    -0.46849839    -1.77710201
H      2.06485804     0.83251901    -0.68582824
H      1.80719688    -2.15009140     0.07014681
H      2.97651699    -1.00310993     0.77557468
H      1.79988556     1.21572723     1.84917246
H      0.30326170     0.87868150     2.74315706
H      1.77702594    -0.05612494     3.07063863
H      0.35126946    -1.90358416     2.63234203
      19
Molecule       1317 -1759.37967374   CC1COC1(C)C
C     -0.39864509     1.42784568    -0.04304743
C      0.07137219    -0.01862642    -0.07666395
C      1.41555775    -0.34386532    -0.75671981
O      1.87704624    -1.08436613     0.38727360
C      0.71942276    -0.68435658     1.18250940
C      1.15467390     0.25074779     2.30590755
C     -0.00877163    -1.90838099     1.71994717
H      0.38536850     2.10599596     0.30739213
H     -0.69449862     1.75692973    -1.04532492
H     -1.26827821     1.55192305     0.61138161
H     -0.73275483    -0.65341625    -0.46141847
H      1.37947230    -0.96132526    -1.66213149
H      2.04476479     0.53567361    -0.95777086
H      1.72199358     1.10148597     1.92038708
H      0.29256080     0.63256028     2.86335060
H      1.79922368    -0.29173134     3.00486391
H      0.62285877    -2.44956692     2.43219004
H     -0.93094270    -1.61660005     2.23524574
H     -0.26653551    -2.59166167     0.90588930
      19
Molecule       1318 -1757.32897279   CC1OCC1(C)C
C     -0.42141505     1.43068813    -0.01324334
C      0.20216812     0.05099241    -0.05453159
O      1.50006746     0.04265498    -0.69421038
C      2.04016564    -0.82090288     0.32356721
C      0.79172779    -0.63158809     1.22276476
C      1.05042617     0.30814721     2.40019671
C      0.08177520    -1.90351508     1.67509462
H      0.21781435     2.15008403     0.50413964
H     -0.58038811     1.79218580    -1.03437183
H     -1.39511134     1.39906927     0.48794672
H     -0.47912524    -0.63743956    -0.58022823
H      2.18307883    -1.84782680    -0.04256184
H      2.99349532    -0.44702871     0.71647245
H      1.59781148     1.20376192     2.09251645
H      0.11511289     0.62785542     2.87273441
H      1.64998760    -0.19981583     3.16415659
H      0.67365194    -2.44070536     2.42505688
H     -0.88959563    -1.67280919     2.12792998
H     -0.09284640    -2.58397879     0.83542163
      17
Molecule       1319 -1572.61340296   CC1OCC1(C)O
C      0.00547759     1.55506900    -0.11286073
C      0.05879021     0.05323201     0.05997672
O      0.95949162    -0.59609997    -0.87058468
C      1.43609228    -1.48937917     0.15450631
C      0.77974586    -0.61832453     1.25931425
C      1.76094144     0.24610491     2.03735575
O     -0.14524770    -1.25781308     2.11313277
H      0.99634206     2.00829033    -0.02535078
H     -0.39195709     1.79986274    -1.10290837
H     -0.65692184     2.00160936     0.63627621
H     -0.95133235    -0.37433249    -0.02330391
H      0.98111292    -2.48647697     0.08490286
H      2.52898026    -1.57616568     0.14915626
H      2.46114766     0.75424914     1.36898039
H      1.23367621     0.99896291     2.63109598
H      2.35409491    -0.37640404     2.71965881
H      0.32436343    -1.57210357     2.89277817
      17
Molecule       1320 -1662.51856712   CC1(C)CC1C#C
C     -0.07630208     1.53394609    -0.03983957
C      0.00304524     0.02133085    -0.01345193
C     -1.23833857    -0.68545464    -0.52251918
C      1.33441653    -0.63004072    -0.26223742
C      0.74216935    -0.65609357     1.14410534
C      1.34380383     0.09752416     2.20342008
C      1.84241135     0.72283132     3.10310063
H      0.82185692     1.99138018     0.38120650
H     -0.19573167     1.89335530    -1.06839199
H     -0.93450161     1.89113512     0.54060695
H     -1.43852705    -0.41540515    -1.56609652
H     -1.13037632    -1.77362618    -0.47549899
H     -2.11952121    -0.40853372     0.06731037
H      1.36546770    -1.57072077    -0.80201363
H      2.19719261     0.00850911    -0.41536966
H      0.32781875    -1.61105311     1.45669748
H      2.28340054     1.27299422     3.89653037
      16
Molecule       1321 -1580.90970565   CC1(C)CC1C#N
C     -0.06554964     1.53286931    -0.01263717
C      0.00719713     0.01901026    -0.01153450
C     -1.23867383    -0.67760295    -0.52389353
C      1.33511439    -0.63322358    -0.26325292
C      0.73788312    -0.67886062     1.13988052
C      1.34168361     0.07864062     2.19787002
N      1.82240452     0.69405311     3.05237087
H      0.83788642     1.98518466     0.40361385
H     -0.19272173     1.90430104    -1.03538453
H     -0.91729550     1.88377652     0.57992137
H     -1.43984558    -0.38862078    -1.56155045
H     -1.13438367    -1.76658434    -0.49522913
H     -2.11512487    -0.40556049     0.07412034
H      1.36736543    -1.57252163    -0.80442386
H      2.20190494     0.00211911    -0.40535459
H      0.33000871    -1.63085608     1.46403937
      16
Molecule       1322 -1538.05708402   CC1(C)NC1C#C
C     -0.09594526     1.53831819    -0.05253630
C     -0.02740648     0.02842986     0.01913757
C     -1.23467868    -0.69878478    -0.53748074
N      1.30597804    -0.53756337    -0.22701312
C      0.72398879    -0.63568162     1.13921795
C      1.36968857     0.08825967     2.19874498
C      1.88420531     0.68053271     3.11021537
H      0.80795981     1.98721489     0.36160989
H     -0.19754513     1.86347002    -1.09380751
H     -0.95986490     1.91431415     0.50608535
H     -1.35376261    -0.48225017    -1.60557375
H     -1.14034319    -1.78338464    -0.41978755
H     -2.15382663    -0.38345493    -0.03217215
H      1.22822114    -1.44529641    -0.68150153
H      0.34314541    -1.61048613     1.43891850
H      2.34748273     1.20607761     3.90801271
      15
Molecule       1323 -1455.34380589   CC1(C)NC1C#N
C     -0.08231033     1.53706041    -0.02072233
C     -0.02316299     0.02555045     0.02285765
C     -1.23599959    -0.68921420    -0.53759867
N      1.30569275    -0.54544879    -0.22374834
C      0.72172764    -0.66492076     1.13219067
C      1.37845414     0.06055028     2.19215820
N      1.87479098     0.64000605     3.06104967
H      0.82905587     1.97760001     0.38689970
H     -0.19428926     1.87709187    -1.05565638
H     -0.93737467     1.90807896     0.55358554
H     -1.36003087    -0.44896790    -1.59942984
H     -1.14413272    -1.77613247    -0.44328079
H     -2.14929098    -0.38016831    -0.01907115
H      1.23555420    -1.44643586    -0.69212509
H      0.34207592    -1.63426804     1.44460890
      15
Molecule       1324 -1476.33337012   CC1(C)OC1C#C
C     -0.11977341     1.54353629    -0.02614980
C     -0.05534243     0.03575713     0.05248758
C     -1.20667491    -0.71129595    -0.58520448
O      1.23635043    -0.53494124    -0.19165309
C      0.70495284    -0.62956833     1.14220108
C      1.38184461     0.09146307     2.18645929
C      1.93612671     0.66632424     3.08541181
H      0.73859527     1.99818763     0.47051537
H     -0.12849467     1.86286453    -1.07374437
H     -1.03533527     1.91502659     0.44602865
H     -1.27879437    -0.45660246    -1.64813534
H     -1.06544691    -1.79162858    -0.50271252
H     -2.15595637    -0.44232013    -0.11045663
H      0.39520220    -1.63758613     1.42015686
H      2.43079381     1.17714137     3.87428875
      14
Molecule       1325 -1392.32993252   CC1(C)OC1C#N
C     -0.09890211     1.54020441     0.00688424
C     -0.05208313     0.03097517     0.05716582
C     -1.21387193    -0.69816187    -0.58011916
O      1.23503429    -0.55208427    -0.19546809
C      0.70794227    -0.66533211     1.12748393
C      1.39842180     0.06147886     2.17134039
N      1.93236746     0.62943360     3.02495654
H      0.77407710     1.98164501     0.49056768
H     -0.12535621     1.87408542    -1.03536465
H     -1.00055232     1.91281343     0.50316680
H     -1.29598697    -0.41932895    -1.63570473
H     -1.07837620    -1.78057915    -0.52196044
H     -2.15428976    -0.43194765    -0.08751830
H      0.40261821    -1.66877963     1.42015480
      15
Molecule       1326 -1475.63369706   CC1(O)CC1C#C
C     -0.07624312     1.56125369    -0.08035705
C      0.00277435     0.05583335    -0.00490434
O     -1.17096185    -0.61263860    -0.38875189
C      1.30043544    -0.66208243    -0.24956710
C      0.69219462    -0.63324765     1.15708437
C      1.31835697     0.10710996     2.21072936
C      1.84506906     0.72500722     3.09894992
H      0.82391811     2.02606042     0.32776164
H     -0.18903559     1.88857352    -1.12107368
H     -0.93936744     1.92194647     0.48718211
H     -1.29209522    -0.47320679    -1.33500170
H      1.25721410    -1.61139582    -0.77093169
H      2.19794988    -0.07618309    -0.41213830
H      0.20419452    -1.55463337     1.45976058
H      2.30610817     1.26815425     3.88587963
      14
Molecule       1327 -1393.58055889   CC1(O)CC1C#N
C     -0.06740694     1.56652165    -0.05404445
C      0.00326117     0.05911257    -0.00161938
O     -1.17286870    -0.60181354    -0.37894203
C      1.29673786    -0.66161318    -0.25215311
C      0.68805979    -0.65026173     1.15297565
C      1.31959128     0.09332114     2.20398080
N      1.82987548     0.70277493     3.04507514
H      0.84095038     2.02561229     0.34289388
H     -0.19364299     1.90418007    -1.08940172
H     -0.92023755     1.92373528     0.53012769
H     -1.32316813    -0.42771804    -1.31522918
H      1.25230436    -1.60964369    -0.77486446
H      2.19782277    -0.07952321    -0.40708910
H      0.20398624    -1.56737509     1.46911076
      17
Molecule       1328 -1638.14045176   CC1(C)CC1C=O
C     -0.06132424     1.54982707    -0.07920888
C      0.00918310     0.03421934    -0.01566898
C     -1.23194088    -0.65811201    -0.54914751
C      1.32582152    -0.64319475    -0.20604635
C      0.68148971    -0.66066291     1.17967993
C      1.31357651     0.09388136     2.28165477
O      1.26314964    -0.23032355     3.44404703
H      0.86733035     2.02946657     0.23851456
H     -0.25971244     1.86914609    -1.10874347
H     -0.87203269     1.93537633     0.54882639
H     -1.40245990    -0.38662831    -1.59754748
H     -1.14082464    -1.74690966    -0.49507513
H     -2.12139845    -0.36554725     0.01969873
H      1.36905574    -1.58819975    -0.73638977
H      2.20861899    -0.02196817    -0.32508039
H      0.22573750    -1.58946968     1.50693792
H      1.87423124     1.00528419     1.97105355
      16
Molecule       1329 -1522.29530117   CC1(C)CN1C=O
C      0.28937717     1.32939679     0.16471400
C     -0.01489250    -0.14974477     0.02318260
C     -1.42108115    -0.56108980     0.40768220
C      0.71811615    -0.93056864    -1.03792200
N      1.03349942    -1.11218803     0.36141988
C      2.26927603    -0.84270337     0.91626486
O      3.33197523    -1.07654908     0.39200210
H      1.31591191     1.55866624    -0.13494362
H     -0.38904515     1.91558481    -0.46371869
H      0.15047528     1.66303884     1.19884122
H     -2.15574410    -0.05513627    -0.22777085
H     -1.55316566    -1.64044437     0.30346544
H     -1.63438394    -0.29007181     1.44745666
H      0.22526817    -1.76662341    -1.52734037
H      1.45945166    -0.41381847    -1.64253802
H      2.17830552    -0.44758596     1.94660288
      16
Molecule       1330 -1514.35479635   CC1(C)NC1C=O
C     -0.21041267     1.53628720     0.07938988
C      0.00570860     0.03610970     0.01968764
C     -1.22217253    -0.75721925    -0.38483484
N      1.31101818    -0.39406140    -0.47198838
C      0.97554914    -0.65615460     0.94757198
C      1.79053939     0.07042297     1.95861869
O      1.89738205    -0.28349006     3.10699069
H      0.72301805     2.06976810     0.26424134
H     -0.61510286     1.89256029    -0.87448559
H     -0.92666374     1.79664317     0.86561279
H     -1.54642374    -0.46876747    -1.39158210
H     -1.02352346    -1.83347835    -0.38425052
H     -2.05660620    -0.56742582     0.29825420
H      1.23865996    -1.25794455    -1.00440552
H      0.70530178    -1.66419554     1.25369193
H      2.31008880     0.97333689     1.57150803
      15
Molecule       1331 -1450.74541650   CC1(C)OC1C=O
C      0.11864417     1.50512979     0.02536628
C      0.00324077    -0.00073575     0.08168212
C     -1.23357499    -0.59579478    -0.55769118
O      1.21058353    -0.71686890    -0.16094951
C      0.68055706    -0.79206168     1.15843445
C      1.44641762    -0.15006238     2.26958605
O      2.31714790     0.67210130     2.13568405
H      1.04302205     1.84447598     0.49242655
H      0.11642703     1.82946965    -1.02086587
H     -0.73536571     1.97743620     0.52205706
H     -1.28946530    -0.29833722    -1.61044491
H     -1.21413607    -1.68700393    -0.51071009
H     -2.14010700    -0.23597957    -0.06037659
H      0.23313729    -1.75137528     1.42648095
H      1.12670460    -0.49693684     3.27883520
      15
Molecule       1332 -1450.78243956   CC1(O)CC1C=O
C     -0.05778849     1.57780686    -0.11437999
C      0.00635566     0.07047687    -0.00987687
O     -1.16979986    -0.57632659    -0.41854871
C      1.28921045    -0.67033791    -0.20162137
C      0.63314604    -0.63452170     1.18502933
C      1.29668465     0.10724223     2.27945005
O      1.22704788    -0.19185101     3.44617206
H      0.86458484     2.05568831     0.22444452
H     -0.21622478     1.87247698    -1.15899757
H     -0.89131654     1.96722410     0.47732940
H     -1.26557564    -0.44088345    -1.36852161
H      1.25839144    -1.62216042    -0.71847797
H      2.20503452    -0.10082345    -0.32895090
H      0.10992677    -1.52934115     1.50167914
H      1.90559776     0.98206223     1.95142759
      19
Molecule       1333 -1752.88432322   CC1(C)CC1CO
C     -0.02498654     1.54371486    -0.10677238
C      0.01094961     0.03087588     0.02191395
C     -1.22681046    -0.64848137    -0.53710346
C      1.33251473    -0.68470154    -0.13941002
C      0.66600394    -0.63480333     1.21666151
C      1.28980228     0.12029043     2.36026213
O      2.24719146    -0.73625044     2.97470804
H      0.89495047     2.01719231     0.24461055
H     -0.15931619     1.83107410    -1.15638722
H     -0.86119506     1.97227359     0.45896773
H     -1.35674751    -0.41381333    -1.60050961
H     -1.16447806    -1.73676059    -0.44082804
H     -2.13174008    -0.31791747    -0.01291496
H      1.35445157    -1.63018216    -0.67127783
H      2.22403938    -0.07989709    -0.27563269
H      0.19597373    -1.55906262     1.54444192
H      1.76659397     1.04399674     2.00025786
H      0.51153637     0.41624391     3.08304944
H      2.59725849    -0.28261757     3.74732546
      18
Molecule       1334 -1633.28227345   CC1(C)NC1CO
C      0.05665053     1.51175365    -0.14605165
C     -0.01510497     0.01901698     0.10882574
C     -1.17740576    -0.66666130    -0.58488797
N      1.28740234    -0.68131250     0.12032361
C      0.49123805    -0.60109067     1.36756880
C      1.17677310     0.12403261     2.50375150
O      2.32117373    -0.59360060     2.93634673
H      0.96952648     1.94785181     0.26106742
H      0.04894585     1.70811614    -1.22426104
H     -0.80531381     2.02658285     0.29272193
H     -1.10181494    -0.55137154    -1.67262851
H     -1.20647010    -1.73701716    -0.35636971
H     -2.13373116    -0.23143649    -0.27418893
H      1.19408934    -1.60479571    -0.29563890
H     -0.00974419    -1.51722997     1.67859869
H      1.44175583     1.14792883     2.20688604
H      0.50802238     0.19250686     3.36853645
H      2.85121340    -0.73338843     2.14199177
      17
Molecule       1335 -1571.53157664   CC1(C)OC1CO
C      0.04830616     1.50200570    -0.13869951
C     -0.04309036     0.01827555     0.14905709
C     -1.16325752    -0.69653695    -0.57913818
O      1.20871371    -0.69473695     0.14607443
C      0.48505280    -0.58917018     1.38656681
C      1.21085607     0.12970468     2.49697927
O      2.30251642    -0.64771338     2.96320555
H      0.92356830     1.95643195     0.32633591
H      0.11920688     1.66554698    -1.21959172
H     -0.84813913     2.02116303     0.21707966
H     -1.05239246    -0.57370409    -1.66201776
H     -1.15532388    -1.76540485    -0.35345385
H     -2.13746015    -0.28527459    -0.29352722
H      0.03831885    -1.53356697     1.70563621
H      1.54199141     1.12401470     2.16978901
H      0.54113847     0.26398110     3.35371365
H      2.85117878    -0.83636542     2.19305928
      17
Molecule       1336 -1566.45000496   CC1(O)CC1CO
C     -0.00807213     1.57245940    -0.15610113
C      0.01666898     0.07026931     0.02115875
O     -1.16705942    -0.55900212    -0.41055658
C      1.29993857    -0.71139424    -0.13388268
C      0.61934448    -0.60599684     1.21970994
C      1.26200270     0.13561830     2.36039821
O      2.18500771    -0.74792328     2.98653256
H      0.91074778     2.04584953     0.19874067
H     -0.11581363     1.82590200    -1.21834620
H     -0.85664826     2.01030741     0.37949045
H     -1.21693369    -0.45999310    -1.36821198
H      1.24877651    -1.66452687    -0.64777099
H      2.22541543    -0.16168864    -0.27656977
H      0.07908676    -1.49530300     1.52963311
H      1.77322637     1.03877464     1.99264920
H      0.48926126     0.46585403     3.07338697
H      2.53822310    -0.30538799     3.76408925
      21
Molecule       1337 -1942.70593760   CCC1CC1(C)C
C     -0.04754592     1.54605132    -0.27345663
C     -0.01082789     0.09438123     0.22039459
C     -1.37386078    -0.56672361     0.16605318
C     -1.87701733    -1.23605807    -1.09613938
C     -1.59964060    -2.06516880     0.13963885
C     -0.42219869    -3.02271878     0.12661940
C     -2.79694012    -2.59254908     0.91010109
H      0.94327722     2.00883526    -0.22500097
H     -0.39584275     1.59848449    -1.31033836
H     -0.72861117     2.15214825     0.33420761
H      0.70818352    -0.47131304    -0.38223795
H      0.37008626     0.07052103     1.25043191
H     -2.13124958    -0.01484235     0.72164455
H     -2.90713986    -1.08006928    -1.40042312
H     -1.18053255    -1.32115300    -1.92561844
H      0.41264903    -2.65207146    -0.47301552
H     -0.04893130    -3.20634321     1.14152160
H     -0.72145314    -3.99086123    -0.29246438
H     -3.15824506    -3.53549824     0.48175536
H     -2.54050010    -2.78385665     1.95933158
H     -3.62815348    -1.88050107     0.89525712
      19
Molecule       1338 -1756.44543946   CCC1CC1(C)O
C     -0.07209947     1.54063613    -0.24266197
C     -0.00440320     0.07885092     0.21597559
C     -1.36045038    -0.59530422     0.18968482
C     -1.90575042    -1.23929347    -1.07663983
C     -1.56547689    -2.08089296     0.13367086
C     -0.41916429    -3.06618669     0.09791400
O     -2.64675326    -2.51061741     0.92837382
H      0.91592228     2.01094443    -0.21927997
H     -0.45795068     1.61331844    -1.26490006
H     -0.73603014     2.12552449     0.40316548
H      0.69877405    -0.46656835    -0.42412226
H      0.40896329     0.03319459     1.23214106
H     -2.11582518    -0.09648597     0.79243239
H     -2.95547092    -1.09851573    -1.30944934
H     -1.24892293    -1.29366109    -1.94042806
H      0.41790198    -2.70266213    -0.50304880
H     -0.05705927    -3.27119965     1.11065516
H     -0.74695011    -4.01753850    -0.34020461
H     -3.03184210    -3.28518653     0.50278995
      19
Molecule       1339 -1760.51985844   CCC1OC1(C)C
C      0.32946829     1.49677259     0.16047122
C     -0.30672831     0.13646657    -0.15347287
C      0.33647345    -0.51486689    -1.35499918
O      1.66284625    -1.04012586    -1.19273708
C      0.60494864    -1.95550752    -1.53477068
C      0.26442844    -2.98253042    -0.47616941
C      0.69369196    -2.50762242    -2.94320842
H      1.39670907     1.37973758     0.37041683
H      0.22788655     2.18666918    -0.68442649
H     -0.14226479     1.96186032     1.03107044
H     -0.22642881    -0.51642842     0.71995308
H     -1.37778783     0.26295678    -0.35995293
H      0.21844733     0.06623893    -2.27509015
H      0.29411198    -2.55810452     0.52790303
H     -0.73187339    -3.40369315    -0.65025426
H      0.98415878    -3.80785390    -0.51248787
H      1.45246864    -3.29616263    -2.99784538
H     -0.26279147    -2.94240660    -3.25376020
H      0.96670592    -1.72260027    -3.65259483
      20
Molecule       1340 -1815.88439138   CCN1CC1(C)C
C     -0.13005021     1.56550495    -0.26382268
C      0.01614754     0.12421144     0.22059717
N     -1.27097160    -0.55866295     0.15165836
C     -1.58990534    -1.29895806    -1.06736258
C     -1.36325252    -2.02225233     0.22094667
C     -0.12217158    -2.88332485     0.37684606
C     -2.55917241    -2.51949040     1.01076644
H      0.82037851     2.10182232    -0.17919363
H     -0.44242727     1.59313917    -1.31301868
H     -0.88489254     2.09335912     0.32552377
H      0.80376822    -0.37694942    -0.36622036
H      0.34489775     0.11604889     1.26712470
H     -2.59370138    -1.16482921    -1.46475072
H     -0.81260254    -1.38267831    -1.82775749
H      0.70704084    -2.55045168    -0.25032443
H      0.21961308    -2.89139667     1.41875702
H     -0.34937977    -3.91860074     0.10046399
H     -2.85984805    -3.52016955     0.67946845
H     -2.32230492    -2.57861931     2.07964956
H     -3.40671399    -1.84076382     0.89107816
      19
Molecule       1341 -1749.84341233   COC1CC1(C)C
C      0.05994623     1.21600045    -0.41308539
O     -0.13541511     0.16235800     0.50711197
C     -1.34747705    -0.49867062     0.32764095
C     -1.46258381    -1.56611294    -0.73995161
C     -1.42951429    -1.94202447     0.73456886
C     -0.17954928    -2.61429958     1.26807534
C     -2.72342078    -2.41408238     1.37018633
H      1.03261795     1.66200699    -0.19180120
H      0.05500397     0.85500501    -1.45171820
H     -0.71671422     1.98985087    -0.31373124
H     -2.22249580     0.13025413     0.50795997
H     -2.39387300    -1.66346922    -1.28870789
H     -0.56875410    -1.76878725    -1.32119263
H      0.72174977    -2.18797482     0.82416874
H     -0.10449526    -2.48967812     2.35461377
H     -0.19880925    -3.68959999     1.05655465
H     -2.87890991    -3.48439621     1.19008869
H     -2.70969253    -2.25719156     2.45517436
H     -3.59025037    -1.88149137     0.96599928
      17
Molecule       1342 -1562.98489767   COC1CC1(C)O
C     -0.33471571     1.09053622    -0.10978726
O      0.56124743     0.01620591     0.10661799
C      0.92584885    -0.62633872    -1.07216197
C      1.51780798    -2.00158228    -0.93689410
C      0.14841085    -1.81607470    -1.57152994
C     -1.08213700    -2.29661419    -0.83927189
O      0.07879550    -1.88911207    -2.97307901
H      0.11068019     1.85917780    -0.75901186
H     -1.27480735     0.75370543    -0.56782251
H     -0.54855740     1.53199612     0.86637916
H      1.33967804     0.02458529    -1.84386006
H      2.35061397    -2.25504013    -1.58320320
H      1.55654654    -2.41865042     0.06383499
H     -1.01949827    -2.05014146     0.22323663
H     -1.97929055    -1.82778565    -1.25610868
H     -1.19599172    -3.38365395    -0.93184950
H      0.12727281    -2.81894013    -3.22293087
      19
Molecule       1343 -1827.51653441   CC1(C)CC=CC1
C     -0.35400241     1.60317881    -0.00670500
C      0.07746674     0.13258669     0.00858344
C     -1.16050948    -0.77735134    -0.06917441
C      1.04438446    -0.21421360    -1.16969929
C      2.05876443    -1.14339614    -0.55197404
C      1.98172179    -1.15217986     0.77740416
C      0.90206696    -0.23043954     1.28600143
H      0.51227353     2.27141391     0.04791413
H     -0.90545047     1.84512732    -0.92251142
H     -1.00773219     1.83346604     0.84237723
H     -1.72843886    -0.59231588    -0.98782823
H     -0.86977329    -1.83317338    -0.05930164
H     -1.83089581    -0.60399755     0.78008254
H      0.50988242    -0.66470621    -2.01552664
H      1.53513668     0.68663471    -1.56592022
H      2.77580255    -1.70370956    -1.14250568
H      2.62617220    -1.72076912     1.43938012
H      1.34307668     0.66473760     1.74808878
H      0.27378126    -0.69162456     2.05841669
      16
Molecule       1344 -1537.46095002   CC1(C)CN=CO1
C     -0.13866482     1.59822846    -0.03183476
C      0.02474843     0.08151493    -0.03126084
C     -1.31278815    -0.64837081     0.04177003
C      0.94772419    -0.43820625    -1.17731381
N      2.12039324    -1.02861160    -0.51346677
C      1.91581724    -0.88123358     0.72849136
O      0.79059830    -0.27938801     1.16967624
H      0.83857469     2.08941604    -0.04148718
H     -0.69215101     1.91763706    -0.92097880
H     -0.68637958     1.93321995     0.85372688
H     -1.91518935    -0.42147110    -0.84399030
H     -1.15777216    -1.73031663     0.08308577
H     -1.87634421    -0.34471697     0.92869391
H      0.44971889    -1.19445340    -1.79443161
H      1.26618860     0.36943874    -1.84590900
H      2.58835897    -1.20660996     1.51538845
      17
Molecule       1345 -1642.95093935   CC1(O)CC=CC1
C     -0.09319536     1.54202722    -0.00821346
C      0.00993526     0.01386932    -0.01191505
O     -1.29179781    -0.56855684    -0.02998683
C      0.90912951    -0.47643450    -1.19173644
C      2.23024767    -0.78503875    -0.53515107
C      2.13402561    -0.79619956     0.79374511
C      0.73414293    -0.49789156     1.26300420
H      0.90015457     1.99762426     0.05830218
H     -0.56338475     1.90420693    -0.93114791
H     -0.69244876     1.88230520     0.84157787
H     -1.77713642    -0.18634292    -0.76888395
H      0.46581573    -1.37716162    -1.63711320
H      0.98894421     0.26921563    -1.99294428
H      3.13052707    -0.99951691    -1.10080199
H      2.94433272    -1.02067974     1.47871509
H      0.69507959     0.23248663     2.07962276
H      0.22930430    -1.40243295     1.62538711
      19
Molecule       1346 -1827.44562584   CC1(C)CCC=C1
C      0.21875152     1.41502278     0.00955616
C     -0.11150964    -0.09267821     0.00398653
C     -1.63679531    -0.28299161     0.00509981
C      0.56790529    -0.82127110    -1.19839547
C      1.86126834    -1.47198364    -0.64468574
C      1.61127875    -1.50354574     0.84466936
C      0.55415521    -0.77249485     1.18853963
H      1.29906398     1.58306375    -0.04453481
H     -0.24863310     1.91999554    -0.84377769
H     -0.14746406     1.89651047     0.92322704
H     -2.08573524     0.14635816    -0.89800621
H     -1.90160305    -1.34458298     0.04256013
H     -2.09781579     0.20956455     0.86893225
H     -0.10143850    -1.60546624    -1.56708190
H      0.75872948    -0.14345325    -2.03554043
H      2.04143371    -2.46667929    -1.06852600
H      2.75727625    -0.87870642    -0.87568343
H      2.25483819    -2.03838936     1.53527923
H      0.20082671    -0.61699229     2.20361280
      16
Molecule       1347 -1534.88627867   CC1(C)COC=N1
C      0.06230769     1.47869629     0.05462866
C     -0.03923183    -0.04955494    -0.01415408
C     -1.50485424    -0.49814727    -0.05310561
C      0.78742855    -0.64107720    -1.19977818
O      1.79051553    -1.47223858    -0.57137592
C      1.55998052    -1.36097040     0.75908950
N      0.61579438    -0.63420297     1.18387990
H      1.10848638     1.79630760     0.09680992
H     -0.40352422     1.93903185    -0.82377670
H     -0.44208985     1.85226654     0.94979001
H     -2.01213395    -0.09186279    -0.93521606
H     -1.57543220    -1.58951136    -0.08661241
H     -2.03174047    -0.15125929     0.83982584
H      0.19267061    -1.27104334    -1.86772436
H      1.30022479     0.12267098    -1.79186105
H      2.24197988    -1.93592939     1.37646200
      17
Molecule       1348 -1641.14245706   CC1(C)OCC=C1
C      0.09251346     1.46489922    -0.07059924
C     -0.08997758    -0.05567738     0.04432241
C     -1.57934174    -0.43046973     0.04067117
O      0.54291301    -0.68061750    -1.09318277
C      1.57516349    -1.56743252    -0.67949598
C      1.58476772    -1.48769669     0.82112803
C      0.64979456    -0.63887735     1.22700923
H      1.15501069     1.72142594    -0.08543771
H     -0.36550835     1.82823303    -0.99549850
H     -0.37868274     1.98159469     0.77225106
H     -2.05105615    -0.08194821    -0.88304727
H     -1.69975968    -1.51509590     0.10401416
H     -2.10147990     0.02784022     0.88726628
H      1.36705412    -2.58652889    -1.04351581
H      2.53698515    -1.26099374    -1.12148566
H      2.26798159    -2.05408215     1.44171753
H      0.41285427    -0.36978455     2.24900222
      17
Molecule       1349 -1642.77649171   CC1(O)CCC=C1
C      0.19137956     1.47653664     0.02159192
C     -0.09208471    -0.03165754     0.02433884
O     -1.50776217    -0.25383130    -0.02943040
C      0.53276333    -0.77510383    -1.18571580
C      1.77187109    -1.53227033    -0.64735439
C      1.55581554    -1.52770852     0.84679823
C      0.55832252    -0.72551110     1.20723843
H      1.26602680     1.67676531    -0.03277306
H     -0.29933617     1.94913704    -0.83512782
H     -0.18547081     1.94890095     0.93754255
H     -1.91562356     0.26550347     0.67186721
H     -0.21701622    -1.48350961    -1.54607424
H      0.77123291    -0.09765690    -2.00951868
H      1.85735157    -2.54492941    -1.05807169
H      2.70942910    -1.02113627    -0.90600717
H      2.17562152    -2.10251063     1.52718337
H      0.23260980    -0.53492481     2.22542198
      21
Molecule       1350 -1959.14041059   CC1(C)CCCC1
C      0.19642476     1.43782445     0.11224623
C     -0.05442520    -0.07775417    -0.00036259
C     -1.56183743    -0.34235185    -0.07258574
C      0.70599299    -0.66604612    -1.21302607
C      2.17381577    -0.81852123    -0.75253183
C      2.11796899    -0.92707597     0.80057012
C      0.62042482    -0.82904941     1.17228798
H      1.26353827     1.67434372     0.16751917
H     -0.21495162     1.96785439    -0.75403210
H     -0.27956533     1.84738480     1.01017890
H     -2.01126577     0.15305898    -0.94090457
H     -1.77267449    -1.41449413    -0.15373126
H     -2.07454782     0.03217312     0.82086750
H      0.28497294    -1.65053366    -1.45170216
H      0.60392304    -0.04984657    -2.11242185
H      2.64881275    -1.69072747    -1.21017072
H      2.76788698     0.04915226    -1.05513793
H      2.56063509    -1.85828673     1.16485631
H      2.68725564    -0.11481918     1.26259497
H      0.45267324    -0.33927232     2.13716237
H      0.18700877    -1.83411287     1.24549240
      19
Molecule       1351 -1774.63066387   CC1(C)CCCO1
C     -0.01963891     1.54937755     0.02260545
C     -0.00230469     0.01842597    -0.03521754
C     -1.42127793    -0.54974286     0.04935046
C      0.77652454    -0.51226545    -1.26846759
C      2.16935210    -0.83138856    -0.70644219
C      1.81628197    -1.27817227     0.71277400
O      0.74388477    -0.44056354     1.11618791
H      0.99049715     1.95409370    -0.09282184
H     -0.65230451     1.96650814    -0.76805101
H     -0.40820979     1.88377870     0.98888099
H     -2.01655367    -0.25017652    -0.82021597
H     -1.39499489    -1.64308584     0.08594750
H     -1.92610911    -0.19022687     0.95107303
H      0.30542145    -1.42541106    -1.64806803
H      0.79454271     0.21337703    -2.08528732
H      2.70376825    -1.59418459    -1.27848771
H      2.79315041     0.06809928    -0.67436440
H      1.51217601    -2.33852252     0.72121915
H      2.63294695    -1.15807005     1.43185817
      19
Molecule       1352 -1769.90426255   CC1(C)CCOC1
C      0.12396802     1.47653600    -0.02124597
C     -0.05294727    -0.05113602    -0.00050879
C     -1.53808729    -0.42150286     0.01918684
C      0.71890778    -0.70629224    -1.17940811
C      2.11064229    -1.04346213    -0.58664804
O      2.08171708    -0.65731381     0.78646618
C      0.72400131    -0.64698991     1.19021815
H      1.18299510     1.74686023     0.02638487
H     -0.29874706     1.90869827    -0.93470409
H     -0.38081241     1.94183351     0.83277808
H     -2.05196663    -0.03986322    -0.86971518
H     -1.67917647    -1.50749850     0.04643453
H     -2.04055962     0.00453641     0.89521877
H      0.21064506    -1.61699125    -1.51008484
H      0.78526554    -0.03904061    -2.04288046
H      2.32546793    -2.11886289    -0.67393996
H      2.93014581    -0.49877123    -1.06534916
H      0.65070175    -0.05205674     2.10569839
H      0.36699602    -1.66862151     1.41035245
      17
Molecule       1353 -1587.27641673   CC1(C)COCO1
C     -0.00833408     1.52268069     0.08328146
C     -0.03181666    -0.00400058    -0.02506735
C     -1.45428321    -0.55790922    -0.03019824
C      0.82181179    -0.50886467    -1.21205336
O      2.11031005    -0.68452573    -0.64532262
C      1.84787760    -1.18366574     0.64147549
O      0.68199615    -0.54140857     1.11136305
H      1.02078711     1.88757758     0.02268002
H     -0.59293677     1.98444265    -0.71954990
H     -0.42885880     1.83800824     1.04222833
H     -2.00315974    -0.21222837    -0.91295914
H     -1.44304390    -1.65155323    -0.03534323
H     -1.99774848    -0.22559857     0.85888350
H      0.43019846    -1.46221566    -1.60091068
H      0.89940234     0.20823871    -2.03168254
H      1.69081307    -2.27820061     0.61112618
H      2.69671656    -0.94787674     1.29180864
      17
Molecule       1354 -1590.54825110   CC1(C)OCCO1
C     -0.07237462     1.56850294     0.32033689
C      0.02812412     0.07628581     0.01457033
C     -1.33145416    -0.57638606    -0.22173841
O      0.86982490    -0.08381889    -1.13131318
C      1.83759201    -1.07636091    -0.83097035
C      1.98887724    -0.93799840     0.68096986
O      0.66932796    -0.61629592     1.08987473
H      0.92060418     1.97366386     0.53008581
H     -0.49146466     2.10333001    -0.53639178
H     -0.71414237     1.73548413     1.18949611
H     -1.85874515    -0.07117663    -1.03531831
H     -1.19898241    -1.62867308    -0.48498137
H     -1.94152480    -0.51941933     0.68392670
H      1.48168311    -2.08109113    -1.10440412
H      2.74897480    -0.85719145    -1.39360174
H      2.29656550    -1.85763975     1.18573631
H      2.69660298    -0.13541850     0.93770560
      19
Molecule       1355 -1776.18563233   CC1(O)CCCC1
C     -0.27272754     1.52642948     0.01885517
C      0.08655726     0.04317358    -0.04664318
O     -1.10534839    -0.73913458    -0.23014078
C      1.11109003    -0.31366928    -1.14365409
C      1.60285606    -1.70601695    -0.72781040
C      1.76261883    -1.58728401     0.80440656
C      0.73557707    -0.50687183     1.24658991
H      0.61344301     2.14442749     0.19568401
H     -0.72814217     1.86028882    -0.92173796
H     -0.99095936     1.70969028     0.82373620
H     -1.49486605    -0.48258925    -1.07334378
H      0.67018079    -0.27800234    -2.14652977
H      1.93815602     0.40795592    -1.12428942
H      0.83074169    -2.44274534    -0.96790659
H      2.52490096    -2.00937720    -1.23113557
H      1.60674694    -2.54338780     1.31051739
H      2.77919127    -1.26281798     1.05122827
H      1.22532863     0.30055200     1.79816496
H     -0.05120045    -0.90982903     1.88838098
      17
Molecule       1356 -1584.68480262   CC1(O)CCOC1
C      0.20953645     1.46614296     0.05325098
C     -0.09414068    -0.03188637     0.00178011
O     -1.49597468    -0.26458248    -0.10005072
C      0.60376571    -0.72908114    -1.19619205
C      1.71345001    -1.58641640    -0.54855043
O      1.84924780    -1.11276536     0.78935105
C      0.54024463    -0.77586999     1.20377926
H      1.28668254     1.63230546     0.15227955
H     -0.14140393     1.96406499    -0.85547456
H     -0.28075713     1.93586418     0.91555010
H     -1.93461146     0.25763211     0.57989636
H     -0.12731457    -1.33728363    -1.73200216
H      1.01196508     0.00375899    -1.89609334
H      1.43155823    -2.65079317    -0.54482471
H      2.68746218    -1.49283439    -1.03494747
H      0.61720884    -0.17192215     2.11290978
H     -0.06439554    -1.67327926     1.41615227
      17
Molecule       1357 -1568.05266414   CC1(C)C(O)C1O
C     -0.04020979     1.53974414     0.02959245
C      0.01593106     0.02643269    -0.00060767
C     -1.23274192    -0.64951395    -0.53454469
C      1.34418413    -0.66205953    -0.29246060
O      2.51352415     0.08075816    -0.45155474
C      0.74710976    -0.71548940     1.09825741
O      1.40654284     0.07276182     2.06286873
H      0.90462632     1.98032727     0.34854691
H     -0.26859832     1.92708628    -0.96948448
H     -0.82273756     1.88807461     0.71264772
H     -1.44607726    -0.31813160    -1.55730798
H     -1.12592783    -1.73937056    -0.55631967
H     -2.10671051    -0.41457013     0.08476446
H      1.33893400    -1.54976093    -0.91970112
H      2.70655517     0.46020640     0.41726417
H      0.31015303    -1.63443903     1.48556264
H      2.02822414    -0.49701201     2.52928204
      15
Molecule       1358 -1381.14081118   CC1(O)C(O)C1O
C     -0.04103020     1.57998246     0.01236109
C      0.01249121     0.07255802     0.01263984
O     -1.16582526    -0.57638318    -0.39874658
C      1.31193961    -0.66732760    -0.28079837
O      2.50527908     0.03409292    -0.44426373
C      0.70122457    -0.69047652     1.11088627
O      1.37512219     0.07154608     2.08197896
H      0.90304803     2.01485488     0.34260739
H     -0.24227153     1.94885718    -1.00034656
H     -0.83916297     1.93344921     0.67181162
H     -1.25891104    -0.43414642    -1.34800864
H      1.25192346    -1.56180128    -0.89497264
H      2.72973696     0.38433780     0.42939962
H      0.20208738    -1.58712239     1.46967241
H      1.94870053    -0.52500125     2.57530412
      21
Molecule       1359 -1942.22714787   CC1C(C)C1(C)C
C     -0.21240142     1.00868433    -1.82422884
C     -0.03055610    -0.18540963    -0.91036000
C      1.32062560    -0.62328516    -0.36980302
C      2.61596341     0.09233531    -0.69246965
C      0.26452525    -0.07656173     0.57656661
C      0.44262129     1.28123617     1.23204939
C     -0.42442465    -1.07991965     1.48568791
H      0.46655118     1.83218413    -1.59204973
H     -0.03681531     0.72790687    -2.86902234
H     -1.23389351     1.40009015    -1.75698396
H     -0.69619847    -1.00711293    -1.16898800
H      1.45003260    -1.70258962    -0.31047892
H      2.49602203     1.17434095    -0.78140110
H      3.36679596    -0.08922438     0.08499919
H      3.03198990    -0.26717641    -1.64058588
H      0.93537959     2.01246152     0.58870065
H     -0.52876781     1.70104675     1.52034457
H      1.04228259     1.19288673     2.14613343
H      0.14949813    -1.24087806     2.40682653
H     -1.42318229    -0.73156057     1.77709846
H     -0.54166755    -2.05057767     0.99346777
      19
Molecule       1360 -1756.36135319   CC1C(C)C1(C)O
C     -0.21582291     0.97943829    -1.84535362
C     -0.03481424    -0.18857448    -0.89935304
C      1.32120731    -0.61276918    -0.33813486
C      2.61925813     0.09130665    -0.66867334
C      0.27256286    -0.04490976     0.57913044
C      0.41614359     1.30145838     1.25314264
O     -0.29183732    -1.02230797     1.42679330
H      0.45867917     1.81065737    -1.62565838
H     -0.02820333     0.67474972    -2.88127009
H     -1.23903489     1.36959991    -1.79890910
H     -0.69473772    -1.02686232    -1.11005280
H      1.42661876    -1.68860929    -0.22663163
H      2.50123577     1.17239040    -0.77683369
H      3.36548323    -0.07904943     0.11524603
H      3.03677106    -0.28589764    -1.60885291
H      0.90141068     2.04426360     0.61690585
H     -0.56820527     1.70103294     1.52912907
H      1.00383514     1.20041364     2.17127669
H     -1.20666299    -0.76927672     1.59577860
      19
Molecule       1361 -1755.78780953   CC1C(O)C1(C)C
C     -0.16230960     1.53676760    -0.13053384
C      0.00656568     0.03746571    -0.00396612
C      1.34880666    -0.61786804    -0.20765369
O      2.42284420     0.23834692    -0.48136941
C      0.71134171    -0.63283211     1.17119182
C      1.32790831     0.21449997     2.26740029
C      0.13677334    -1.95164482     1.65378437
H      0.76269079     2.06979739     0.09350440
H     -0.44927234     1.80176268    -1.15389117
H     -0.94656458     1.90605964     0.53943113
H     -0.83494928    -0.52855812    -0.39778964
H      1.37742607    -1.55941335    -0.75860006
H      3.20922597    -0.12730190    -0.06309288
H      1.85347692     1.08366519     1.86855052
H      0.56404783     0.57027550     2.96846169
H      2.04966745    -0.37424711     2.84748637
H      0.89691225    -2.55285816     2.16801451
H     -0.68812591    -1.78986761     2.35851568
H     -0.25349180    -2.54836014     0.82288648
      17
Molecule       1362 -1569.65971589   CC1C(O)C1(C)O
C     -0.06050175     1.53691923    -0.08744275
C      0.04046828     0.03392557     0.04686604
C      1.36363187    -0.69627299    -0.16269553
O      2.54256431     0.03419701    -0.35234516
C      0.73079094    -0.64445147     1.20557995
C      1.38015166     0.13039640     2.32751349
O      0.05964470    -1.81170575     1.61771305
H      0.89166168     2.02758749     0.12868830
H     -0.35143121     1.81498325    -1.10683729
H     -0.81439596     1.94852049     0.59173465
H     -0.82682041    -0.51833211    -0.30465085
H      1.32459350    -1.65787697    -0.67460267
H      2.52048307     0.41295835    -1.23773136
H      1.95245973     0.97964165     1.95220987
H      0.62603985     0.48689480     3.03614726
H      2.07818234    -0.51557049     2.87459341
H      0.71858998    -2.41309560     1.98408648
      20
Molecule       1363 -1813.97362505   CC1N(C)C1(C)C
C      1.85976854    -3.88855574     1.59910585
C      1.03683094    -2.80445320     0.93528380
N      0.08503016    -1.94860395     1.65527456
C     -0.09516629    -2.08296032     3.09142467
C      1.29331805    -1.33290558     1.08576150
C      2.41401179    -0.81826189     1.97193536
C      1.00624920    -0.42345003    -0.09605107
H      2.31283987    -3.58126378     2.54285872
H      1.24139989    -4.77097572     1.79941306
H      2.66911034    -4.20223234     0.93082277
H      0.64535176    -3.12494085    -0.03214239
H      0.80342755    -2.33208174     3.67367382
H     -0.49632260    -1.14323541     3.48554816
H     -0.83928613    -2.86436720     3.27976993
H      3.33186090    -0.70111574     1.38528025
H      2.15833753     0.16890611     2.37489632
H      2.64434889    -1.46998361     2.81531912
H      0.73724225     0.58364008     0.24430085
H      1.88404039    -0.33267817    -0.74663368
H      0.17226990    -0.81199833    -0.68523486
      11
Molecule       1364 -1209.61423537   O=C(CC#C)C#C
O     -0.12633113    -0.12642316     0.00084463
C     -0.07048039     1.07848413     0.00536098
C      1.23998809     1.87814964    -0.00153026
C      2.43942921     1.06060710    -0.01536383
C      3.43642811     0.39239762    -0.02685758
C     -1.26275481     1.91026126     0.01815581
C     -2.23795917     2.61559382     0.02873594
H      1.20762730     2.55091109    -0.86975823
H      1.22186879     2.54217301     0.87383678
H      4.31452212    -0.20463085    -0.03708951
H     -3.11251472     3.22024633     0.03807264
      10
Molecule       1365 -1121.76981231   O=C(CC#C)C#N
O     -0.15539452    -0.10277629     0.00162610
C     -0.05275383     1.09247797     0.00602197
C      1.25315397     1.88128479    -0.00121233
C      2.44356996     1.05231807    -0.01570670
C      3.43084350     0.37067740    -0.02763629
C     -1.25583729     1.95450749     0.01974896
N     -2.18715116     2.63965788     0.03027425
H      1.22050717     2.55565162    -0.86923200
H      1.23542535     2.54647037     0.87432429
H      4.30346939    -0.23500371    -0.03798890
      10
Molecule       1366 -1125.98353840   O=C(CC#N)C#C
O     -0.07537178    -0.12104277     0.00145414
C     -0.05588501     1.08380070     0.00581168
C      1.24166845     1.90798657    -0.00093222
C      2.44764968     1.08991664    -0.01409961
N      3.41808101     0.46519442    -0.02457994
C     -1.25689301     1.89464219     0.01794059
C     -2.24089392     2.58727845     0.02803721
H      1.22769499     2.57260490    -0.87334734
H      1.24154750     2.56474951     0.87754373
H     -3.12397846     3.18017682     0.03711019
       9
Molecule       1367 -1036.35510592   O=C(CC#N)C#N
O     -0.10724648    -0.10508647     0.00150902
C     -0.04082159     1.09142041     0.00592119
C      1.25234775     1.90517965    -0.00078303
C      2.45028068     1.07605026    -0.01470653
N      3.41204259     0.43872279    -0.02577316
C     -1.25371483     1.93117228     0.01920928
N     -2.19259331     2.60564762     0.02941579
H      1.23842277     2.57159992    -0.87299141
H      1.25278057     2.56282109     0.87819723
      11
Molecule       1368 -1183.52803923   O=CC(=O)CC#C
O     -0.84518054     1.33331300     0.36669616
C      0.12176565     0.98366940    -0.25656793
C      1.40266098     1.82351548    -0.37210054
O      2.32078598     1.38963387    -1.01914155
C      1.38034981     3.15814975     0.36493018
C      2.60201133     3.93021524     0.23900397
C      3.61414861     4.56653760     0.13284393
H      0.18732983     0.02342929    -0.80906494
H      0.50817875     3.71829642     0.00031657
H      1.14173147     2.94681313     1.41648997
H      4.50887767     5.13090779     0.03990643
      10
Molecule       1369 -1093.94164989   O=CC(=O)CC#N
O     -0.15558362     0.01269868     0.00249228
C     -0.03457307     1.20329430     0.00741152
C      1.35797855     1.88474419    -0.00137644
O      2.36764597     1.24135196    -0.01418018
C      1.30162883     3.41817504     0.00725002
C      2.61052994     4.05349407    -0.00062737
N      3.64291980     4.56945234    -0.00674229
H     -0.90818033     1.89308925     0.01808728
H      0.71696095     3.75345565    -0.86063838
H      0.73190307     3.74427927     0.88846062
      11
Molecule       1370 -1140.25686878   N=C(NC=O)C#C
N      0.11704278     1.44264255     0.00707727
C      0.08069944     0.16929744     0.00139583
N     -1.12112013    -0.55289896     0.00846531
C     -2.42624684    -0.08007280     0.02441222
O     -2.78216596     1.06542595     0.03482129
C      1.23803323    -0.69048743    -0.01321220
C      2.21691977    -1.38969419    -0.02549268
H      1.08656976     1.75615204     0.00002282
H     -1.01942788    -1.55628733     0.00173872
H     -3.12845485    -0.93929732     0.02577188
H      3.09025513    -1.99543206    -0.03630892
      10
Molecule       1371 -1074.55913741   N=C(OC=O)C#C
N     -0.02920348     1.41564070    -0.14938591
C      0.00390200     0.14891952    -0.12758729
O     -1.13978092    -0.60333623    -0.22775828
C     -2.35308340    -0.01617804     0.07235963
O     -3.36855368    -0.59956936    -0.12960089
C      1.16597070    -0.68198240    -0.02925576
C      2.16747158    -1.34171128     0.05095042
H      0.90753850     1.80288948    -0.05806560
H     -2.23999675     0.98280591     0.51046575
H      3.04982707    -1.93036099     0.12273533
       9
Molecule       1372  -985.64732075   N=C(OC=O)C#N
N     -0.01165556     1.41676509    -0.16303608
C     -0.00368421     0.15584419    -0.09865946
O     -1.12482401    -0.60830932    -0.18307560
C     -2.36142989    -0.01536112     0.06179285
O     -3.35887340    -0.61972751    -0.14581276
C      1.17642766    -0.67290739     0.04833764
N      2.15551788    -1.27547753     0.16527087
H      0.92383183     1.80790506    -0.07440839
H     -2.26435052     1.00033823     0.46235562
      11
Molecule       1373 -1112.77948415   N=CNC(=N)C#N
N      0.92482618     0.12090320    -0.59654666
C     -0.15360409     0.53751521    -0.07272857
N     -1.31905140    -0.19731439    -0.24007962
C     -2.54466372     0.15448712     0.27994407
N     -2.72741083     1.20792411     0.97688618
C     -3.60175870    -0.79017679    -0.04422107
N     -4.47168244    -1.51474134    -0.27826401
H      1.69004354     0.75981820    -0.38971340
H     -0.30685027     1.43833102     0.52273728
H     -1.23783474    -1.04421209    -0.78437698
H     -3.69684410     1.29525057     1.26986870
      11
Molecule       1374 -1139.16939487   N=CNC(=O)C#C
N      0.26019036     1.28946170     0.00522159
C      0.02135140     0.04642233     0.00203271
N     -1.25734029    -0.50967484     0.01091446
C     -2.49146330     0.13601146     0.02656531
O     -2.66180540     1.32906246     0.03562798
C     -3.59335869    -0.82219800     0.03134133
C     -4.52403851    -1.58367072     0.03568336
H      1.26728184     1.44425697    -0.00321010
H      0.77599841    -0.75030055    -0.00843573
H     -1.30044580    -1.51701247     0.00557491
H     -5.35836615    -2.24247803     0.03976344
      10
Molecule       1375 -1074.49764148   N=COC(=O)C#C
N     -0.19244359     1.30534536     0.01164312
C     -0.03198817     0.05967590     0.00299852
O     -1.16387486    -0.72693718     0.00972680
C     -0.99628468    -2.08376968     0.00018503
O      0.06379495    -2.64971801    -0.01359929
C     -2.27976879    -2.73861192     0.00913982
C     -3.32260302    -3.33467205     0.01610974
H      0.71412732     1.77090139     0.00462357
H      0.89000350    -0.52062552    -0.01021308
H     -4.24707314    -3.85991663     0.02228165
       9
Molecule       1376  -984.90811459   N=COC(=O)C#N
N     -0.22367721     1.30271795     0.01192049
C     -0.02135163     0.06707428     0.00243851
O     -1.14397862    -0.75236484     0.00914074
C     -0.94905413    -2.08796053    -0.00044470
O      0.09816320    -2.66789781    -0.01422864
C     -2.24514332    -2.76920235     0.00862833
N     -3.23639226    -3.36127603     0.01518538
H      0.66216760     1.80656107     0.00570648
H      0.91218894    -0.49336772    -0.01060478
      10
Molecule       1377 -1086.70709322   O=CNC(=O)C#C
O     -0.36486471     0.05866394     0.00544093
C     -0.08176664     1.22263074     0.00859448
N      1.20425993     1.76416615    -0.00084491
C      2.42428271     1.07388307    -0.01565249
O      2.53907446    -0.12405012    -0.02319154
C      3.55912133     1.98727265    -0.02096951
C      4.51245224     2.71996708    -0.02560324
H     -0.83249853     2.03844884     0.01969807
H      1.26662046     2.77258045     0.00389115
H      5.36700452     3.35270002    -0.02970775
      11
Molecule       1378 -1113.87260565   N=C(NC=O)C=O
N      0.12622537     1.44078887     0.00628661
C      0.05206898     0.17431004     0.00138714
N     -1.13723713    -0.55214053     0.00845631
C     -2.44655814    -0.08307804     0.02443508
O     -2.79280137     1.06436864     0.03527750
C      1.28434019    -0.71539261    -0.01318039
O      2.39633250    -0.26343043    -0.02130624
H      1.11994345     1.69124505    -0.00102532
H     -1.04364902    -1.55776919     0.00168199
H     -3.15175443    -0.93905272     0.02620660
H      1.10300555    -1.81480737    -0.01647544
      10
Molecule       1379 -1049.48260401   N=C(OC=O)C=O
N     -0.02046784     1.43891610    -0.07857271
C     -0.01282126     0.17870168    -0.05005726
O     -1.13102556    -0.60582160    -0.08250533
C     -2.37943115    -0.02129670     0.04542072
O     -3.36011938    -0.68499055    -0.04452095
C      1.23265171    -0.68439683     0.01097323
O      2.32780792    -0.19040372     0.03650634
H      0.94760378     1.76815824    -0.04084905
H     -2.31992083     1.05665727     0.23618347
H      1.05423831    -1.77609844     0.02929201
      12
Molecule       1380 -1173.86878598   N=CNC(=N)C=O
N      0.97416082     0.10843801    -0.49786686
C     -0.12544803     0.54365119    -0.03270638
N     -1.29335630    -0.16535602    -0.25438408
C     -2.54265514     0.20365826     0.19734281
N     -2.75852060     1.25719268     0.88030395
C     -3.64132021    -0.76434526    -0.19506708
O     -4.78752607    -0.58986106     0.11867174
H      1.73596634     0.73715376    -0.25151885
H     -0.29367526     1.44984016     0.55170994
H     -1.19001219    -1.01464392    -0.79223374
H     -3.75764169     1.30403673     1.09028195
H     -3.32662662    -1.64933776    -0.79225835
      11
Molecule       1381 -1109.46999921   N=CNC(=O)C=O
N      0.26280430     1.29253899     0.00496881
C      0.03711499     0.04826991     0.00176069
N     -1.24534924    -0.50637581     0.01080598
C     -2.47397088     0.13928687     0.02665137
O     -2.66546420     1.32478141     0.03577390
C     -3.63446125    -0.88146161     0.03182659
O     -4.78063878    -0.54163011     0.04510062
H      1.26747607     1.46230813    -0.00341106
H      0.79637860    -0.74380959    -0.00867244
H     -1.27391589    -1.51468115     0.00545830
H     -3.34082296    -1.95966508     0.02215601
      10
Molecule       1382 -1046.22959492   N=COC(=O)C=O
N     -0.23944647     1.31353321     0.01162523
C     -0.02720032     0.07682155     0.00263925
O     -1.12790696    -0.75724941     0.00779887
C     -0.91449047    -2.10490853    -0.00142915
O      0.14773728    -2.65306274    -0.01383962
C     -2.28083245    -2.80929793     0.00672913
O     -2.36528976    -4.00302129     0.00082064
H      0.64490279     1.82034763     0.00654475
H      0.91580066    -0.46933878    -0.00896952
H     -3.15141881    -2.12566885     0.01818043
      10
Molecule       1383 -1056.34191002   O=CNC(=O)C=O
O     -0.36751893     0.05515252     0.00440644
C     -0.09642818     1.22065381     0.00888187
N      1.19377873     1.76290755     0.00013474
C      2.40704521     1.07220906    -0.01453250
O      2.54193683    -0.11897584    -0.02298550
C      3.61273418     2.04198006    -0.02107774
O      4.74022741     1.64652799    -0.03433330
H     -0.85214686     2.03105610     0.01926969
H      1.24137509     2.77259374     0.00508719
H      3.36681559     3.13081503    -0.01287702
      11
Molecule       1384 -1216.26144317   CC#CC(=O)C#C
C      0.02662437     1.45527935     0.00941823
C      0.01681831     0.00389788     0.00237026
C      0.00063713    -1.20302362    -0.00346824
C     -0.03356191    -2.64490293    -0.01026031
O     -1.06562583    -3.28786584    -0.00197351
C      1.27110410    -3.28092805    -0.02794178
C      2.34815692    -3.81786126    -0.04259881
H      1.04794488     1.84921766     0.00658494
H     -0.49408956     1.84911050    -0.87017650
H     -0.48611247     1.84069001     0.89737331
H      3.29583019    -4.29909298    -0.05553878
      10
Molecule       1385 -1128.97424853   CC#CC(=O)C#N
C      0.03641741     1.45208540     0.00876186
C      0.00988066     0.00263677     0.01086766
C     -0.01932328    -1.20449972     0.01160210
C     -0.04877282    -2.63578389     0.01252891
O     -1.04723387    -3.31722036     0.06427544
C      1.28621185    -3.26354554    -0.05728799
N      2.32814472    -3.76194295    -0.11178662
H      1.06024517     1.83057683     0.08613221
H     -0.40446646     1.83978125    -0.91605011
H     -0.54520120     1.84942818     0.84728187
      11
Molecule       1386 -1187.24415031   CC#CC(=O)C=O
C      0.04468566     1.44869998     0.00820156
C      0.00303711    -0.00167686    -0.00930081
C     -0.05429860    -1.20866335    -0.02312984
C     -0.07500808    -2.64902654    -0.03830381
O     -1.07568896    -3.32594672    -0.07661397
C      1.33042768    -3.30245741    -0.00064272
O      1.48001746    -4.49065861    -0.00811813
H      1.06907521     1.82233969    -0.08559439
H     -0.54982493     1.86216282    -0.81345049
H     -0.37406655     1.83171527     0.94527947
H      2.17846161    -2.58399486     0.03353829
      15
Molecule       1387 -1519.96912357   CC#CC(C)C#C
C     -0.02361224     1.49791044     0.04218674
C     -0.00263471     0.04262581     0.00407770
C      0.02356365    -1.15976421    -0.03194952
C      0.02648804    -2.62708204    -0.06429779
C     -1.41323802    -3.19654703     0.00397772
C      0.73776288    -3.13953978    -1.24175097
C      1.30292645    -3.58475640    -2.20361161
H      0.99162896     1.90962209     0.04054498
H     -0.55003422     1.91066032    -0.82538787
H     -0.52888961     1.86548001     0.94214478
H      0.56371967    -2.98479543     0.82652696
H     -1.38453638    -4.28904178     0.01633756
H     -1.91089591    -2.83995024     0.90917930
H     -1.98988069    -2.87060147    -0.86442241
H      1.81214042    -3.96827535    -3.05271159
      14
Molecule       1388 -1437.80993630   CC#CC(C)C#N
C     -0.01010650     1.49089125     0.02382234
C      0.00214386     0.03584230    -0.00175223
C      0.02141874    -1.16648231    -0.02697047
C      0.01630455    -2.63066200    -0.04620516
C     -1.41835762    -3.21309939     0.00108816
C      0.73899842    -3.14449377    -1.22404934
N      1.29418183    -3.56918070    -2.14365742
H      1.00831842     1.89357080     0.02011341
H     -0.53307737     1.89675805    -0.84856762
H     -0.51459787     1.86638297     0.92052157
H      0.56144591    -2.99778472     0.83454744
H     -1.38361127    -4.30510260     0.01191017
H     -1.92015848    -2.86011574     0.90444722
H     -1.99022690    -2.88536644    -0.86917412
      13
Molecule       1389 -1312.21642612   CC#CC(N)C#N
C     -0.00766562     1.48858111     0.01841449
C      0.00743053     0.03379763    -0.00480277
C      0.03069445    -1.16953035    -0.02970948
C      0.00060628    -2.63941301    -0.03879466
N     -1.33976090    -3.24861182     0.00127088
C      0.72529625    -3.15909687    -1.21722167
N      1.29549866    -3.55662567    -2.13909590
H      1.01090139     1.89093326     0.01540547
H     -0.52870907     1.89243368    -0.85599342
H     -0.51300305     1.86553555     0.91398135
H      0.54118005    -3.01024953     0.84283185
H     -1.80835707    -2.92043916     0.84148330
H     -1.88377069    -2.89696040    -0.78251036
      13
Molecule       1390 -1330.22532037   CC#CC(O)C#C
C     -0.03632649     1.49073524     0.02397277
C      0.01646475     0.03687138     0.00086989
C      0.06601122    -1.16560988    -0.01482484
C      0.08779843    -2.63431463    -0.03455987
O     -1.19975307    -3.20045482     0.19925837
C      0.68668375    -3.13467169    -1.28263686
C      1.15043125    -3.55781406    -2.30681936
H      0.71585124     1.90221560     0.70563481
H      0.14724149     1.91167841    -0.97039717
H     -1.01715035     1.84378317     0.36058402
H      0.69433710    -2.99245410     0.80741323
H     -1.77715796    -2.89240950    -0.50900149
H      1.56711281    -3.93147276    -3.20949468
      12
Molecule       1391 -1246.74208812   CC#CC(O)C#N
C     -0.02120156     1.48235529     0.01246006
C      0.01749348     0.02883093    -0.01089717
C      0.05696177    -1.17368863    -0.02818325
C      0.06402314    -2.63754211    -0.05070084
O     -1.19876445    -3.21576305     0.22830477
C      0.59929517    -3.12845552    -1.34685858
N      0.99637375    -3.52352824    -2.35697159
H      0.74870692     1.88502403     0.67881384
H      0.14633366     1.89723672    -0.98684378
H     -0.99253657     1.84212209     0.36793081
H      0.72819093    -3.01658924     0.73594314
H     -1.84102354    -2.82324539    -0.37513448
      15
Molecule       1392 -1497.52938496   CC#CC(C)C=O
C     -0.02168125     1.49623336     0.00078562
C     -0.00480757     0.04056050     0.01258712
C      0.00996277    -1.16365880     0.04166186
C      0.04185188    -2.62250336     0.01842403
C     -1.37814008    -3.23741452    -0.00712853
C      0.80145029    -3.09251292    -1.22564548
O      1.67969206    -3.91150253    -1.21430787
H      0.99430398     1.90559117    -0.01014356
H     -0.54462966     1.88055252    -0.88171263
H     -0.53027965     1.89326265     0.88612508
H      0.58853217    -3.01101774     0.88494692
H     -1.31937838    -4.32918442     0.01614817
H     -1.94916134    -2.89503432     0.85899313
H     -1.91683363    -2.93256939    -0.90939850
H      0.45158391    -2.61586282    -2.16908673
      13
Molecule       1393 -1310.53595576   CC#CC(O)C=O
C      0.05192565     1.48438112    -0.01652711
C      0.03187000     0.02971909    -0.00055607
C      0.00195633    -1.17371906     0.02927686
C     -0.02053860    -2.64051350     0.02766091
O     -1.29530069    -3.18869860     0.22814909
C      0.55419277    -3.11062961    -1.31329343
O     -0.08633702    -3.80994142    -2.05532006
H      0.84986976     1.87782362     0.62228132
H      0.21109860     1.87032559    -1.02912674
H     -0.89763520     1.89000463     0.34882754
H      0.66623387    -3.00632956     0.81144412
H     -1.51630045    -3.63290068    -0.60657677
H      1.57293865    -2.75390294    -1.55704636
      15
Molecule       1394 -1516.46573821   CC(CC#C)C#C
C     -0.05156767     1.57869198    -0.03140805
C     -0.03353674     0.03956432     0.00555158
C      0.76454598    -0.50371942     1.22868541
C      2.17053063    -0.12204781     1.20628234
C      3.32933774     0.19539220     1.16404403
C     -1.38755562    -0.50940066     0.01685068
C     -2.50290789    -0.95678933     0.05159608
H      0.97075807     1.96474214    -0.04701624
H     -0.57793962     1.93625574    -0.91969193
H     -0.56263362     1.97876452     0.84978228
H      0.47695435    -0.31982162    -0.89722274
H      0.29025432    -0.13915759     2.14811788
H      0.67855354    -1.59575330     1.24925138
H      4.35486398     0.46961101     1.14071529
H     -3.48779988    -1.35342083     0.06687523
      14
Molecule       1395 -1434.26137026   CC(CC#C)C#N
C     -0.06097213     1.58036914    -0.02783294
C     -0.03263925     0.04233363     0.01853948
C      0.76027496    -0.50518187     1.24174467
C      2.16540823    -0.12418292     1.20421391
C      3.32289771     0.19438866     1.14950662
C     -1.39265579    -0.50531164     0.03529616
N     -2.46503043    -0.93555372     0.06190470
H      0.96241517     1.96135590    -0.04917982
H     -0.58870512     1.93262220    -0.91699324
H     -0.56673291     1.98500493     0.85360684
H      0.45661431    -0.33071704    -0.88894796
H      0.29249389    -0.13502637     2.16199397
H      0.67211432    -1.59703206     1.26608970
H      4.34884538     0.46726029     1.11710254
      14
Molecule       1396 -1434.27831301   CC(CC#N)C#C
C      0.02279583     1.57801298     0.01558919
C      0.01416029     0.03854665    -0.02284573
C     -1.43184646    -0.53613598     0.02986581
C     -2.13511121    -0.16840383     1.25641830
N     -2.67413024     0.12965179     2.23427441
C      0.69029279    -0.47469451    -1.21150648
C      1.22582889    -0.89184869    -2.20318964
H      1.04894156     1.95216292     0.00605774
H     -0.49660192     1.98883584    -0.85539121
H     -0.47255198     1.93851460     0.92112836
H      0.54350426    -0.33193610     0.86418647
H     -2.00209160    -0.17275528    -0.83186879
H     -1.39901722    -1.62731039    -0.04512493
H      1.71371801    -1.26068956    -3.07157042
      13
Molecule       1397 -1350.78629563   CC(CC#N)C#N
C      0.02710662     1.57703841     0.00589899
C      0.00489059     0.03808458    -0.02466358
C     -1.43798109    -0.54112674     0.02532357
C     -2.12780719    -0.17010041     1.25797126
N     -2.65538196     0.13256056     2.24020841
C      0.67938449    -0.47557831    -1.22076726
N      1.19918449    -0.87808441    -2.17090985
H      1.05492558     1.94560885    -0.00730680
H     -0.49669341     1.99038091    -0.86056372
H     -0.46176436     1.93488530     0.91519382
H      0.55038871    -0.34316807     0.84642885
H     -2.01321391    -0.17545607    -0.83195597
H     -1.40712945    -1.63246940    -0.04997105
      13
Molecule       1398 -1309.51248782   NC(CC#C)C#N
N      0.00535637     1.53087864     0.01180448
C     -0.00652418     0.07304402    -0.04728284
C     -1.44887011    -0.47129224     0.12063546
C     -2.01384622    -0.16594070     1.42656264
C     -2.47488096     0.06177712     2.51179454
C      0.58196606    -0.46874607    -1.29357011
N      1.04354871    -0.84760033    -2.28381524
H      0.95926360     1.87699280    -0.01542524
H     -0.47024880     1.91802969    -0.79864881
H      0.59400582    -0.29982988     0.78937365
H     -2.07558715    -0.05040828    -0.67585554
H     -1.43524893    -1.55524572    -0.04023233
H     -2.88717338     0.27229123     3.46747604
      13
Molecule       1399 -1310.21592593   NC(CC#N)C#C
N     -0.09914513     1.49456317     0.06909469
C      0.00087251     0.03937094     0.02631640
C      0.68741679    -0.54465015    -1.25693681
C      0.01584209    -0.08642911    -2.46854230
N     -0.54293056     0.30866456    -3.40017727
C      0.71611217    -0.45924472     1.20047757
C      1.34221987    -0.88007408     2.13504621
H      0.82621177     1.91324063     0.07782817
H     -0.58306622     1.83232345    -0.75828810
H     -1.02391796    -0.35287635     0.04692087
H      1.73528579    -0.22726061    -1.28216573
H      0.67844135    -1.63909988    -1.22425651
H      1.87475726    -1.24636831     2.97812004
      12
Molecule       1400 -1225.98909496   NC(CC#N)C#N
N     -0.08647540     1.49607757     0.07668865
C      0.01569020     0.04736870     0.01743447
C      0.69678667    -0.54504738    -1.26217373
C      0.00013006    -0.09640416    -2.46275826
N     -0.57888478     0.29148513    -3.38449010
C      0.74350828    -0.44988048     1.19538797
N      1.34428294    -0.85744878     2.09338133
H      0.82976565     1.93010271     0.01912780
H     -0.64203720     1.83472684    -0.70297399
H     -1.00226818    -0.35682100     0.06659409
H      1.74164969    -0.21969169    -1.30516033
H      0.69657260    -1.63951724    -1.22212656
      13
Molecule       1401 -1327.05953510   OC(CC#C)C#C
O     -0.08137257     1.44940953     0.02364572
C      0.01056774     0.03557881     0.02085869
C      0.67356986    -0.50738508    -1.27575601
C     -0.04369575    -0.11567219    -2.48008846
C     -0.64909587     0.19900470    -3.46886707
C      0.72067586    -0.47174470     1.19938845
C      1.34672110    -0.86450749     2.14747432
H      0.80560493     1.80267695     0.15652926
H     -1.02739822    -0.31441530     0.04184446
H      1.70919480    -0.14555718    -1.31133997
H      0.73147445    -1.60010968    -1.20495869
H     -1.17976366     0.48109635    -4.34419566
H      1.87769392    -1.21495230     2.99828788
      12
Molecule       1402 -1243.26317563   OC(CC#C)C#N
O     -0.07930075     1.44603919     0.03791889
C      0.02109157     0.04242273     0.01388306
C      0.68262399    -0.50794574    -1.27695981
C     -0.04607725    -0.11919992    -2.47465540
C     -0.65961706     0.19690285    -3.45736734
C      0.74791200    -0.46807690     1.19708303
N      1.34549544    -0.84933721     2.10954955
H      0.80920483     1.82067065     0.01521475
H     -1.00893399    -0.32471303     0.06214833
H      1.71831803    -0.14647538    -1.32098660
H      0.74227480    -1.60037590    -1.20035690
H     -1.19722785     0.47676825    -4.32955585
      12
Molecule       1403 -1244.59851578   OC(CC#N)C#C
O     -0.08187129     1.44507577     0.00143840
C      0.00877285     0.03382839     0.01524059
C      0.68654111    -0.51288385    -1.27273437
C     -0.00738276    -0.08530298    -2.48402153
N     -0.55998354     0.23902103    -3.44501814
C      0.71355011    -0.47226896     1.19504748
C      1.33495498    -0.86135623     2.14717781
H      0.78733948     1.80530046     0.21150155
H     -1.02841572    -0.31905462     0.02853667
H      1.72536024    -0.16676642    -1.30768565
H      0.71278451    -1.60701413    -1.23675569
H      1.86234002    -1.20855764     3.00192224
      11
Molecule       1404 -1159.31182132   OC(CC#N)C#N
O     -0.08538330     1.44133149     0.01583153
C      0.01724550     0.04048479     0.01053305
C      0.69027849    -0.51685791    -1.27219090
C     -0.02377158    -0.10355946    -2.47633879
N     -0.59166777     0.21355647    -3.43037197
C      0.74180501    -0.46556842     1.19475321
N      1.33969895    -0.84106020     2.10903193
H      0.79784993     1.82500799     0.07498765
H     -1.01204386    -0.32958651     0.05475397
H      1.72704648    -0.16571943    -1.32364821
H      0.72477497    -1.61056890    -1.22427842
      15
Molecule       1405 -1490.84891915   CC(CC#C)C=O
C      0.03914494     1.55597524     0.01146809
C      0.03837448     0.01906545     0.00486630
C     -1.40137964    -0.56118904     0.06738364
C     -2.12096613    -0.17190505     1.27254111
C     -2.69518355     0.15440671     2.27680381
C      0.70820930    -0.47743359    -1.26207241
O      1.71944808    -1.12690846    -1.30606773
H      1.06028912     1.94665771     0.03260141
H     -0.45921555     1.95466713    -0.87996987
H     -0.49432927     1.92822378     0.88955708
H      0.61535131    -0.36251503     0.85208821
H     -1.96276696    -0.23148472    -0.81772310
H     -1.35291974    -1.65584851     0.01148776
H     -3.21499670     0.43438138     3.15945838
H      0.17751587    -0.17638945    -2.19874692
      14
Molecule       1406 -1410.65132648   CC(CC#N)C=O
C     -0.11380738     1.66333854     0.21115003
C      0.01077869     0.16498078    -0.11635155
C      0.75266261    -0.64015911     0.96843469
C      2.13714001    -0.20663509     1.13036823
N      3.22987483     0.15263980     1.24231106
C     -1.36286887    -0.43059715    -0.36444513
O     -1.80595066    -1.39502151     0.20369632
H      0.87594276     2.11664476     0.30439376
H     -0.65631703     2.19244670    -0.57810298
H     -0.65064533     1.81531094     1.15338336
H      0.55656315     0.07371000    -1.06728046
H      0.23110892    -0.54090526     1.92655999
H      0.73241397    -1.70573508     0.72116735
H     -1.95872631     0.10992569    -1.13430281
      14
Molecule       1407 -1381.13328106   CN(CC#C)C=O
C     -0.22726390     1.38722210     0.06275995
N      0.03653882    -0.03711406    -0.04638603
C     -0.01357414    -0.84491369     1.16044025
C     -1.34815645    -0.92163918     1.76051380
C     -2.44240828    -0.97047693     2.25367066
C      0.27070362    -0.60686574    -1.26538713
O      0.31178271    -0.01574528    -2.32192949
H      0.51264266     1.86839854     0.71382801
H     -0.16247866     1.81193656    -0.93869549
H     -1.22539047     1.56532544     0.47673759
H      0.33662499    -1.85260885     0.90863788
H      0.69313149    -0.44406587     1.90101205
H     -3.41086299    -1.02307015     2.68692890
H      0.43279560    -1.69985629    -1.18005788
      13
Molecule       1408 -1297.11415573   CN(CC#N)C=O
C     -0.18961321     1.40489596     0.06678461
N      0.01727312    -0.03204919    -0.02889746
C      0.00921798    -0.81411651     1.18521209
C     -1.30772362    -0.83738273     1.84886139
N     -2.33947618    -0.83757241     2.36783179
C      0.17568547    -0.63514947    -1.24994075
O      0.18862894    -0.06071126    -2.31293255
H      0.59487339     1.86793490     0.67660723
H     -0.15143623     1.80803084    -0.94473447
H     -1.16355411     1.62916804     0.51511658
H      0.30050824    -1.84323699     0.95025836
H      0.74448959    -0.42608188     1.90277902
H      0.30331991    -1.73134818    -1.15149509
      13
Molecule       1409 -1307.48939729   OC(CC#C)C=O
O      0.86003598     1.72206429     0.63066397
C      0.16383216     0.72957388    -0.06296432
C      0.74726049     0.57450267    -1.49404410
C     -0.02495892    -0.32959174    -2.33462955
C     -0.68772823    -1.07817593    -3.00195072
C      0.22117860    -0.58373469     0.69528308
O      0.78694497    -0.66490245     1.75963580
H      1.17936700     1.29652138     1.44337358
H     -0.90325131     0.99281219    -0.16683670
H      0.77377206     1.57708153    -1.93431886
H      1.78885767     0.24090498    -1.41537067
H     -1.26172017    -1.73675234    -3.60590399
H     -0.27551836    -1.45169835     0.22327511
      12
Molecule       1410 -1222.77499146   OC(CC#N)C=O
O      0.06745219     1.51524905    -0.05744813
C      0.02320656     0.12397646    -0.02336360
C      0.69480030    -0.48618117    -1.28024578
C     -0.01851731    -0.13759403    -2.50503290
N     -0.59070328     0.12154407    -3.47423041
C      0.70304366    -0.40761501     1.22870645
O      1.18075829     0.33848943     2.04565003
H      0.52117028     1.78909130     0.75590328
H     -1.02044223    -0.23614437     0.00748620
H      1.72361836    -0.11672037    -1.34669481
H      0.73343290    -1.57901135    -1.19740825
H      0.72806748    -1.50944999     1.35198901
      15
Molecule       1411 -1490.47241347   CC(CC=O)C#C
C      0.11337579     1.60880493    -0.02522426
C      0.00853688     0.07033533    -0.04439721
C     -1.46813528    -0.40002796    -0.01003778
C     -2.14562619    -0.05772785     1.29862416
O     -3.21846575     0.47602776     1.40480567
C      0.70014380    -0.49333257    -1.20104244
C      1.25420317    -0.94744657    -2.16622129
H      1.15904337     1.92520698    -0.01895749
H     -0.36809112     2.03668843    -0.90928502
H     -0.37815606     2.01788259     0.86305199
H      0.49893439    -0.31573260     0.86139417
H     -2.04094465     0.02827540    -0.83682969
H     -1.49171217    -1.49341870    -0.11073971
H     -1.56386511    -0.35872688     2.20353323
H      1.75254244    -1.35224486    -3.01209402
      14
Molecule       1412 -1407.85514429   CC(CC=O)C#N
C     -0.04518314     1.60467246     0.15757913
C      0.02931927     0.07085705     0.02413360
C      0.75453938    -0.37072996    -1.27060564
C     -0.04857955    -0.01981595    -2.50736975
O      0.39041299     0.54196488    -3.47461634
C      0.68059064    -0.52151564     1.19593621
N      1.20302916    -0.98377899     2.11730662
H      0.95814526     2.03692197     0.20140989
H     -0.56391037     2.03154499    -0.70548113
H     -0.58404516     1.89224146     1.06305970
H     -0.99351195    -0.32954400    -0.00379331
H      1.74764710     0.07959342    -1.34408647
H      0.87477002    -1.46223742    -1.26091167
H     -1.11582412    -0.34439246    -2.46442123
      14
Molecule       1413 -1386.13013896   CC(NC=O)C#C
C     -0.15687410     1.67543111     0.04509607
C     -0.01652269     0.14169761     0.04734844
N      0.74440572    -0.33436593     1.20489498
C      2.08346378    -0.55504339     1.14475495
O      2.77517914    -0.35496205     0.16812681
C     -1.31769219    -0.52387709     0.00142558
C     -2.40006951    -1.04554091    -0.01102694
H      0.83714430     2.12898521     0.04242286
H     -0.69979930     2.00451592    -0.84493060
H     -0.70377591     2.01512103     0.92902128
H      0.57633435    -0.14962937    -0.82685118
H      0.24369255    -0.54876403     2.05257475
H      2.48198230    -0.94282403     2.10270550
H     -3.35120960    -1.51721090    -0.04241745
      13
Molecule       1414 -1302.73036548   CC(NC=O)C#N
C      0.15893701     1.74190830     0.18414708
C      0.05687818     0.22373360    -0.03983126
N      0.68827061    -0.20581469    -1.27982713
C     -0.04519096    -0.66865954    -2.33381861
O     -1.25362478    -0.74105075    -2.35338979
C      0.62620719    -0.51571338     1.09900941
N      1.09747664    -1.07412532     1.99394790
H      1.20366231     2.05885367     0.24668203
H     -0.32025155     2.25945361    -0.64983760
H     -0.34192594     2.02463223     1.11355271
H     -0.99577025    -0.05941270    -0.14472800
H      1.69449458    -0.19970758    -1.34254748
H      0.59849247    -0.96706038    -3.18232941
      14
Molecule       1415 -1365.90550878   CC(OC=N)C#C
C     -0.18679377     1.89714998    -0.03447227
C      0.23358804     0.42863274    -0.03421391
O      1.14592396     0.26856599     1.06624241
C      1.83323779    -0.89328578     1.11487887
N      2.65146316    -1.09537289     2.05302318
C     -0.91078466    -0.47857726     0.08011112
C     -1.85055306    -1.22160968     0.17119305
H      0.69813822     2.53083292    -0.12839134
H     -0.86240607     2.09295925    -0.87027697
H     -0.69921991     2.13932599     0.89906650
H      0.76865309     0.20609601    -0.96887897
H      1.60045678    -1.57942926     0.29022153
H      3.09010400    -2.00695418     1.93963509
H     -2.68037791    -1.87966660     0.25512073
      13
Molecule       1416 -1281.53748818   CC(OC=N)C#N
C      0.07602483     1.79856346     0.21501461
C     -0.16313972     0.35849606    -0.23152680
O      0.35300657     0.23162935    -1.55339773
C      0.00970993    -0.88972191    -2.23989083
N      0.42579839    -1.03958374    -3.41725655
C      0.48242835    -0.60635994     0.68296521
N      0.97510817    -1.36634175     1.40002030
H      1.14475128     2.02172975     0.20630129
H     -0.43387619     2.47424798    -0.47474924
H     -0.31223119     1.95065348     1.22460109
H     -1.24059580     0.14263790    -0.22913899
H     -0.62569756    -1.57928260    -1.66942195
H      0.08574304    -1.91820562    -3.80242573
      13
Molecule       1417 -1315.87731636   CC(OC=O)C#C
C      0.03155687     1.83826147    -0.06123547
C     -0.07835043     0.33232726     0.16700171
O     -1.48673661     0.04110856     0.33365706
C     -1.80357816    -1.10074374     0.97852832
O     -2.93253209    -1.44755765     1.14889867
C      0.48349118    -0.44880230    -0.93356354
C      0.94945609    -1.08900801    -1.83676958
H      1.08051997     2.12222095    -0.17343306
H     -0.50904133     2.12061307    -0.96708417
H     -0.39744503     2.37184465     0.79013908
H      0.44236970     0.06601549     1.09705960
H     -0.91653619    -1.66041266     1.33241693
H      1.35801568    -1.65936727    -2.63470597
      12
Molecule       1418 -1230.75000930   CC(OC=O)C#N
C      0.05548297     1.73887894     0.20179570
C     -0.01078178     0.23691859    -0.06383700
O      0.58485559    -0.01341079    -1.34302735
C      0.09958490    -1.05235731    -2.07033176
O      0.54290724    -1.33925180    -3.13636119
C      0.69435354    -0.53514894     0.97556759
N      1.23357108    -1.13886856     1.79929924
H      1.09336936     2.07739546     0.19244594
H     -0.49847949     2.26592098    -0.57794049
H     -0.38449285     1.96860420     1.17502205
H     -1.05700088    -0.09647282    -0.07335673
H     -0.73958603    -1.57378914    -1.57149867
      13
Molecule       1419 -1301.88824777   OC(CC=O)C#C
O     -0.30021003     1.36416311     0.16008084
C      0.00285617    -0.02107421     0.01795038
C      0.79884194    -0.29305184    -1.28010528
C      0.05343415     0.16363275    -2.51943256
O      0.00269722    -0.46895722    -3.54306040
C      0.71057140    -0.54993940     1.18455178
C      1.33144276    -0.94882942     2.13332073
H      0.48994215     1.80309141     0.49496989
H     -0.97424449    -0.51409574    -0.05866274
H      1.74250957     0.26771934    -1.22273034
H      1.04645028    -1.35295892    -1.38069150
H     -0.44861559     1.14888516    -2.41943492
H      1.86172620    -1.31106766     2.97969439
      12
Molecule       1420 -1218.15840430   OC(CC=O)C#N
O     -0.11570646     1.45539167     0.10383068
C      0.02785620     0.05134918     0.02980351
C      0.73949397    -0.39367025    -1.25959766
C      0.01136299     0.13692362    -2.48307745
O      0.55616786     0.65677713    -3.41802864
C      0.71189393    -0.49347155     1.21965435
N      1.27340279    -0.90300387     2.14261367
H      0.76206368     1.85523998     0.12910109
H     -0.99702769    -0.33868974     0.02871811
H      1.77774311    -0.04963649    -1.28021779
H      0.74677928    -1.49104768    -1.30866338
H     -1.09273766    -0.01027149    -2.46143631
      15
Molecule       1421 -1465.28355588   CC(CC=O)C=O
C     -0.11448364     1.60853349    -0.03826568
C     -0.01210097     0.07528622    -0.02386964
C      0.74198149    -0.44251276     1.22869769
C      2.19985713    -0.03446690     1.19440336
O      2.73902559     0.66386673     2.01207530
C     -1.39960246    -0.54248353    -0.03446954
O     -1.77772663    -1.37687312    -0.81348800
H      0.87443708     2.07047494     0.02794038
H     -0.59405171     1.96133842    -0.95576828
H     -0.70239502     1.96890902     0.81338370
H      0.49914004    -0.28481139    -0.92368835
H      0.29122617    -0.06319547     2.15085353
H      0.70367146    -1.54029512     1.24243047
H      2.76172387    -0.43356826     0.31782542
H     -2.07012980    -0.15933526     0.77173965
      14
Molecule       1422 -1362.69517033   CC(NC=O)C=O
C      0.08270851     1.60982235     0.37657671
C     -0.02016990     0.15293740    -0.06801983
N      0.67204628    -0.11477570    -1.32109231
C      0.03466084    -0.58273480    -2.43273604
O     -1.14068984    -0.87072734    -2.48886855
C      0.47230894    -0.82659287     0.99560018
O      0.71570250    -0.53068630     2.13538980
H      1.12784894     1.90585749     0.51395548
H     -0.37436834     2.26824182    -0.36552923
H     -0.42140831     1.74387131     1.33580750
H     -1.06655222    -0.11506057    -0.27040628
H      1.64650324     0.13425021    -1.39753170
H      0.72390423    -0.67463866    -3.29406033
H      0.59569804    -1.86653569     0.61792176
      14
Molecule       1423 -1342.15239285   CC(OC=N)C=O
C     -0.03796299     1.46461722    -0.11694148
C      0.07887348    -0.04860627     0.01700819
O      0.71490214    -0.43518909     1.23363289
C      2.05052149    -0.63292622     1.20764881
N      2.67313612    -0.86983802     2.27671596
C     -1.27906007    -0.74845439     0.00466153
O     -2.21431538    -0.37359410    -0.64964525
H      0.94717896     1.92169589    -0.24040891
H     -0.65814842     1.70328904    -0.98385820
H     -0.50880407     1.88420234     0.77584433
H      0.64088147    -0.46168815    -0.83784215
H      2.47837111    -0.57503645     0.19618640
H      3.66121083    -1.01616830     2.08189730
H     -1.31882101    -1.65264082     0.64910706
      13
Molecule       1424 -1292.19573651   CC(OC=O)C=O
C     -0.07693591     1.50666705    -0.14213090
C      0.09702902     0.00390093     0.02090056
O      0.75178439    -0.31659343     1.25525562
C      2.04728954    -0.69677446     1.21361160
O      2.67637497    -0.95040224     2.19312521
C     -1.22943510    -0.75510048     0.02096586
O     -2.19130901    -0.40981231    -0.60952427
H      0.88994162     1.99754380    -0.27698806
H     -0.70728705     1.70295903    -1.01216766
H     -0.56394791     1.92688812     0.74147616
H      0.68668846    -0.40537814    -0.81632711
H      2.44264299    -0.74780175     0.17936559
H     -1.22001864    -1.67080481     0.65050824
      14
Molecule       1425 -1356.77838355   CN(CC=O)C=O
C     -0.12686812     1.36533977     0.16518916
N     -0.03247149    -0.06317775    -0.09566472
C     -0.03874228    -0.96488430     1.03083675
C     -1.40251584    -1.04869499     1.71577698
O     -1.55247555    -1.25470699     2.88894828
C      0.12920679    -0.51520821    -1.37732493
O      0.16351318     0.17911783    -2.36796970
H      0.71423722     1.70272540     0.78262411
H     -0.10377074     1.87927811    -0.79553240
H     -1.05867546     1.61122658     0.68712998
H      0.20083401    -1.97596330     0.67384493
H      0.71479422    -0.69342014     1.78021498
H     -2.26266638    -0.92141131     1.01812934
H      0.22614244    -1.61881175    -1.40945766
      13
Molecule       1426 -1281.39316100   OC(CC=O)C=O
O     -0.20298937     1.41320465     0.11596769
C      0.02376887     0.03849324    -0.01775590
C      0.84167305    -0.27107588    -1.29389951
C      0.11538971     0.20176436    -2.53969999
O     -0.13908895    -0.50912406    -3.47709463
C      0.75177811    -0.49999580     1.19967552
O      1.08059079     0.22591514     2.10563933
H      0.18697182     1.66176569     0.96989653
H     -0.93543711    -0.50581216    -0.08191879
H      1.79425723     0.27059237    -1.22348022
H      1.04152074    -1.34225503    -1.39260549
H     -0.17361311     1.27281001    -2.52298484
H      0.96909241    -1.58677617     1.20740606
      15
Molecule       1427 -1427.17427831   CN=C(C)NC=O
C     -0.61529330     1.89241236    -0.74356137
N     -0.25486793     0.50830153    -0.93328430
C     -0.60657925    -0.41868194    -0.13772212
C     -1.42826923    -0.35145959     1.12243849
N     -0.14235034    -1.69850236    -0.51698024
C     -0.30972128    -2.92404366     0.07249495
O     -0.92010555    -3.16943340     1.08827317
H      0.29964538     2.49427395    -0.68643220
H     -1.16275983     2.24237226    -1.62697365
H     -1.22356826     2.11788440     0.14182451
H     -1.73977995     0.67033632     1.33345373
H     -2.31037904    -0.98982198     1.03624994
H     -0.85863171    -0.73999998     1.96954122
H      0.40027908    -1.66556950    -1.37001878
H      0.20542916    -3.70651109    -0.51918309
      14
Molecule       1428 -1358.19090737   CN=C(C)OC=O
C      0.20016083     1.50851820     0.23803819
N      0.25769214     0.06746398     0.14342334
C      0.59034140    -0.53509165    -0.90929305
C      1.03352989    -0.03936398    -2.25744332
O      0.61223281    -1.92450119    -0.92495214
C     -0.12986983    -2.62308048    -0.01043712
O     -0.03346867    -3.80794020     0.07736000
H      0.86530102     1.83683901     1.04418977
H      0.46860684     2.05506688    -0.67497411
H     -0.81450324     1.80495836     0.52622590
H      1.15554919     1.04228936    -2.28335549
H      1.98279433    -0.51408407    -2.52120755
H      0.30381777    -0.33531651    -3.01777271
H     -0.79401198    -1.97623498     0.57621514
      14
Molecule       1429 -1318.15517573   CN=C(N)NC=O
C     -0.43920044     1.80890329    -0.54510845
N     -0.08531079     0.44329716    -0.87533810
C     -0.56401784    -0.47894920    -0.13400127
N     -1.39872016    -0.37605784     0.94098504
N     -0.22127113    -1.80099586    -0.50354728
C     -0.47113299    -2.96746330     0.15194398
O     -1.08058338    -3.09140636     1.19853591
H      0.00202543     2.48464472    -1.28193346
H     -1.52801785     1.97817304    -0.54817780
H     -0.06244160     2.11967273     0.44434124
H     -1.47284347     0.52390704     1.38214505
H     -1.53278734    -1.20788901     1.50279405
H      0.32819031    -1.82724913    -1.35036840
H     -0.04582620    -3.83240744    -0.38833894
      15
Molecule       1430 -1424.61843225   CN=CN(C)C=O
C      0.00455198     1.45088526    -0.01936236
N      0.03035982     0.00561935     0.06693650
C      0.46838317    -0.63318727    -0.93273575
N      0.53460989    -2.01923597    -0.95047299
C      0.08837272    -2.77576571     0.21417455
C      1.01897043    -2.67486966    -2.06316989
O      1.11607981    -3.87342521    -2.17644928
H      0.60433567     1.87791491     0.79249061
H      0.38156876     1.84781217    -0.97576238
H     -1.02143540     1.80905632     0.12295581
H      0.82958651    -0.16769311    -1.85968636
H     -0.96365224    -2.56192635     0.41713482
H      0.22986488    -3.83195246    -0.00860304
H      0.66959034    -2.48487778     1.09228358
H      1.31596072    -1.96701238    -2.85921785
      13
Molecule       1431 -1311.48663261   CC#CC(=O)CO
C      0.04767438     1.43319892     0.00916512
C      0.02744562    -0.01924814     0.00092712
C     -0.00583685    -1.22571205    -0.00573910
C     -0.05410020    -2.67595218    -0.01369641
O     -1.08935649    -3.29877447    -0.00976909
C      1.32107378    -3.33522524    -0.02742824
O      1.17609883    -4.72866218    -0.03442126
H      1.07126709     1.82138372    -0.00457173
H     -0.47920635     1.83304609    -0.86397748
H     -0.45128395     1.82243334     0.90327106
H      1.85723758    -2.95043307    -0.91253572
H      1.86999193    -2.96063179     0.85422932
H      2.05452580    -5.11948177    -0.04298548
      15
Molecule       1432 -1504.82606507   CCC(=O)C#CC
C     -0.02571084     1.51638913     0.10483859
C      0.14126716     0.00414713    -0.01510338
C      0.60927957    -0.44319952    -1.39215565
O      0.82554192     0.33422961    -2.29861229
C      0.78205864    -1.87458372    -1.55295310
C      0.92248665    -3.06715840    -1.67569330
C      1.09849812    -4.49911896    -1.84636016
H      0.91759228     2.03071343    -0.09540520
H     -0.75685910     1.88726481    -0.61787952
H     -0.36236245     1.78683850     1.10950169
H      0.86051419    -0.38298671     0.71941867
H     -0.79653957    -0.52494488     0.20236368
H      2.13543771    -4.73315073    -2.11097034
H      0.84936820    -5.04810035    -0.93242821
H      0.45974161    -4.87480539    -2.65311024
      14
Molecule       1433 -1395.54529104   CNC(=O)C#CC
C      0.03114282     1.44298336    -0.06057453
N     -0.08323604    -0.00045650    -0.09461967
C     -1.24674904    -0.65318320     0.20291397
O     -2.28052309    -0.09025154     0.51978356
C     -1.13594059    -2.10094933     0.10523236
C     -1.09638147    -3.30377757     0.03882122
C     -1.06105911    -4.75492537    -0.03776058
H      0.78231876     1.76684436     0.66870250
H      0.30086850     1.84539864    -1.04360140
H     -0.94212139     1.83880217     0.23119681
H      0.71607769    -0.55850924    -0.34519250
H     -2.03615566    -5.18681178     0.21042974
H     -0.79110144    -5.08922940    -1.04537764
H     -0.32281302    -5.16760501     0.65839151
      13
Molecule       1434 -1327.79246616   COC(=O)C#CC
C      0.09725941     1.37275447     0.09792485
O      0.21585112    -0.05527325     0.05379651
C      0.44242370    -0.56681401    -1.17302306
O      0.54294930     0.09718007    -2.17620447
C      0.54724086    -2.00384380    -1.12254727
C      0.64523950    -3.20411161    -1.15117693
C      0.76482216    -4.65112142    -1.18400356
H      1.01512600     1.84762449    -0.25796177
H     -0.73567151     1.71044337    -0.52402585
H     -0.08112500     1.62007322     1.14423677
H      1.80266422    -4.94821489    -1.36993429
H      0.44954896    -5.09925528    -0.23619637
H      0.14958537    -5.07567571    -1.98439144
      15
Molecule       1435 -1497.12213131   CCC(=O)CC#C
C      0.14181251     1.53107037     0.01483917
C     -0.05505919     0.01889466    -0.05450335
C     -1.51631986    -0.40487510     0.02523919
O     -2.42409144     0.38615710     0.04427169
C     -1.74309077    -1.92919131     0.08556329
C     -3.13437034    -2.33986846     0.02116582
C     -4.28269699    -2.68552299    -0.03429334
H      1.20178987     1.78629478    -0.06798472
H     -0.40115158     2.03017345    -0.79117038
H     -0.23784416     1.93146641     0.95841103
H      0.35512056    -0.38942056    -0.98923629
H      0.49682498    -0.49453031     0.74473238
H     -1.16140338    -2.39453845    -0.72176906
H     -1.27792641    -2.28849561     1.01484109
H     -5.30081923    -2.98255976    -0.08355649
      14
Molecule       1436 -1414.32225688   CCC(=O)CC#N
C     -0.07417467     1.53645321    -0.10395297
C      0.02908837     0.02148838     0.05321990
C      0.78169798    -0.40306133     1.30390350
O      1.24178721     0.37404067     2.09815309
C      0.91719523    -1.93126650     1.48600146
C      1.62546516    -2.31751804     2.69917770
N      2.18333801    -2.64579173     3.65499065
H      0.91789616     1.99085503    -0.16057710
H     -0.62522035     1.79030249    -1.01318470
H     -0.58872932     1.98230284     0.75055961
H     -0.96581869    -0.44460285     0.08622796
H      0.52774940    -0.43690095    -0.81232293
H     -0.08368971    -2.38013059     1.48515250
H      1.43233857    -2.34715602     0.61124656
      14
Molecule       1437 -1391.75325132   CNC(=O)CC#C
C     -0.31639484     1.30390989    -0.41678987
N     -0.86257964    -0.02495961    -0.22979206
C     -0.62808054    -0.75747188     0.88546921
O      0.04888493    -0.38909740     1.82706789
C     -1.28714157    -2.15461379     0.92115813
C     -2.08467139    -2.53742728    -0.23373527
C     -2.73849407    -2.82900364    -1.20059176
H      0.33402388     1.34575737    -1.29746404
H     -1.11237840     2.04750862    -0.53432990
H      0.26913676     1.54501531     0.47118375
H     -1.44069451    -0.43355839    -0.94757919
H     -0.47348060    -2.87085452     1.08150537
H     -1.89328634    -2.18187759     1.83362314
H     -3.32040101    -3.10564135    -2.04496930
      13
Molecule       1438 -1308.75884894   CNC(=O)CC#N
C      0.33008337     1.37982462    -0.04648856
N      0.63351281     0.02766371     0.38611075
C     -0.23494749    -0.70821685     1.11742259
O     -1.33168580    -0.33732665     1.48447115
C      0.23531347    -2.13297225     1.50162136
C      1.55940043    -2.51494100     1.03066384
N      2.61609848    -2.76030210     0.63008993
H      1.05476291     2.09333749     0.35915436
H      0.33727579     1.45313683    -1.13890172
H     -0.66466469     1.62934155     0.32332887
H      1.52185630    -0.37687747     0.13400652
H      0.19441845    -2.20029667     2.59307581
H     -0.51324043    -2.83207915     1.11638895
      13
Molecule       1439 -1322.29736574   COC(=O)CC#C
C     -0.07649396     1.36276676     0.12467786
O      0.02609677    -0.05871611    -0.03642734
C      0.66321341    -0.46523163    -1.15286711
O      1.12536073     0.27473973    -1.97699710
C      0.69110405    -1.99286476    -1.18081408
C      1.35610334    -2.55227753    -2.34492980
C      1.90014459    -3.04020002    -3.29686189
H      0.91632472     1.81724351     0.16896927
H     -0.62868010     1.80514546    -0.70814469
H     -0.61008231     1.51669368     1.06244537
H      1.17034627    -2.33158159    -0.25390275
H     -0.34628260    -2.34356260    -1.11450156
H      2.38445827    -3.45775689    -4.14446526
      12
Molecule       1440 -1239.09337520   COC(=O)CC#N
C      0.08869837     1.37199015     0.00777149
O     -0.04937709    -0.05896428     0.00139639
C     -1.31273546    -0.51225282     0.01214870
O     -2.29507004     0.17521275     0.02610229
C     -1.28708236    -2.04143131     0.00394156
C     -2.61683866    -2.63759290     0.01264900
N     -3.65429816    -3.14302303     0.01919047
H      1.16105663     1.56358589    -0.00195740
H     -0.38858112     1.80485570    -0.87433063
H     -0.37075351     1.79523110     0.90389482
H     -0.73177229    -2.37836544    -0.87810796
H     -0.71639734    -2.38732077     0.87263387
      13
Molecule       1441 -1303.28069128   OCC(=O)CC#C
O      0.14413015     1.38172289     0.09633173
C     -0.02428756     0.00581036    -0.10391648
C     -1.47836520    -0.37802776     0.15643584
O     -2.34799793     0.42860710     0.33278288
C     -1.71382769    -1.90189595     0.18616088
C     -3.09944934    -2.29642323     0.00651040
C     -4.24320196    -2.62624871    -0.14824359
H      1.05368723     1.60741590    -0.11911434
H      0.20719710    -0.30802771    -1.13800264
H      0.61576981    -0.60746250     0.55519414
H     -1.07018318    -2.38153199    -0.56327835
H     -1.33967260    -2.25495887     1.15870606
H     -5.25733933    -2.90987358    -0.28394284
      12
Molecule       1442 -1220.17772977   OCC(=O)CC#N
O      0.10171663     1.39176179     0.10862315
C     -0.02379045     0.01198252    -0.07825889
C     -1.48007045    -0.39544341     0.10957255
O     -2.37987234     0.38401913     0.24032302
C     -1.68971021    -1.92611104     0.13362979
C     -3.07051724    -2.32455878    -0.10240016
N     -4.15722942    -2.66114422    -0.29799029
H      1.01321749     1.64070937    -0.07040071
H      0.26908973    -0.31507041    -1.09266440
H      0.58960603    -0.57923243     0.62547374
H     -1.03305096    -2.41334684    -0.59652950
H     -1.37144639    -2.28872540     1.12001011
      15
Molecule       1443 -1431.07362215   CCC(=N)NC=O
C     -0.00426633     1.65331140     0.07054294
C     -0.12154135     0.13270070     0.01547457
C     -1.55133461    -0.36710198    -0.01834611
N     -2.54350771     0.41941304    -0.00178217
N     -1.62048103    -1.78454786    -0.06918809
C     -2.75239778    -2.55809190    -0.10927798
O     -3.89221884    -2.15043057    -0.10777980
H      1.04773352     1.95192280     0.09289935
H     -0.48182604     2.11103383    -0.79837894
H     -0.50152837     2.04892828     0.95869739
H      0.40130146    -0.25995468    -0.86867027
H      0.38153168    -0.32180239     0.88126861
H     -3.42136977    -0.09960761    -0.03003975
H     -0.74265781    -2.28281659    -0.07683407
H     -2.50308255    -3.63666895    -0.14453975
      15
Molecule       1444 -1473.59993887   CCC(=O)CC=O
C      0.11562361     1.48426738     0.25734417
C     -0.10799809    -0.01607717     0.09289580
C     -1.48114075    -0.37440142    -0.44347805
O     -2.32609401     0.45135792    -0.70230697
C     -1.77771395    -1.86586317    -0.62812551
C     -3.03971783    -2.26014827     0.12666139
O     -3.13140887    -3.24311805     0.81215661
H      1.11837677     1.68465896     0.64391222
H      0.00226008     2.00246883    -0.69823208
H     -0.61467958     1.91336447     0.94785923
H      0.63695426    -0.46469985    -0.57996179
H      0.02038644    -0.55118225     1.04512740
H     -1.98580454    -2.01524936    -1.69633670
H     -0.95318133    -2.51737968    -0.33256074
H     -3.88131685    -1.54999226    -0.00888401
      15
Molecule       1445 -1435.38461221   CCC(=O)NC=N
C     -0.24815196     1.56094487     0.18255381
C     -0.20013602     0.10349496    -0.26851868
C      0.75007775    -0.11649723    -1.43869541
O      1.39864782     0.76682053    -1.95802662
N      0.81553076    -1.43224129    -1.87129217
C      1.61166729    -1.86440363    -2.91913425
N      1.61582036    -3.08952539    -3.25560312
H      0.74096480     1.90480622     0.49389441
H     -0.57711203     2.20990842    -0.63238953
H     -0.93840959     1.67857664     1.02220765
H      0.11275628    -0.55252618     0.55471898
H     -1.19678692    -0.24869148    -0.56627348
H      0.26071227    -2.14286134    -1.41492641
H      2.18151058    -1.04646367    -3.36389460
H      2.25067770    -3.23746767    -4.03788457
      14
Molecule       1446 -1375.07153959   CCC(=O)NC=O
C     -0.10347268     1.53671261     0.17786389
C      0.02842006     0.03150146    -0.03743441
C      0.76570531    -0.30900930    -1.33043508
O      1.19620152     0.51235236    -2.09616016
N      0.88977328    -1.69692232    -1.53388385
C      1.49769350    -2.36025005    -2.59640234
O      2.03352118    -1.85852057    -3.54414484
H      0.88000002     2.01002072     0.22386221
H     -0.64989788     2.00045652    -0.64658610
H     -0.63522770     1.74442788     1.11021351
H      0.56393565    -0.43924699     0.79827260
H     -0.95905699    -0.44887407    -0.06751726
H      0.48980938    -2.29407261    -0.82437300
H      1.42053926    -3.45793647    -2.44931797
      14
Molecule       1447 -1365.67458529   CCC(=O)OC=N
C      0.11516613     1.48090763     0.00717332
C     -0.08899115    -0.03167103     0.00299178
C     -1.54504384    -0.42774864     0.01486312
O     -2.48723910     0.31561079     0.02848334
O     -1.65235183    -1.80053173     0.00785571
C     -2.90903529    -2.35196103     0.01732268
N     -3.00104425    -3.60635542     0.01065596
H      1.18179255     1.71961003    -0.00131538
H     -0.34908360     1.94195336    -0.86816881
H     -0.33354687     1.93494360     0.89419047
H      0.37150031    -0.50291121    -0.87371695
H      0.38723868    -0.50962441     0.86762012
H     -3.70140257    -1.60338674     0.02982933
H     -3.98314390    -3.87851039     0.01895145
      14
Molecule       1448 -1365.60493174   CNC(=O)CC=O
C      0.16502617     1.38669628    -0.24237468
N      0.03295368    -0.02136329     0.08264132
C      0.33465605    -0.51970678     1.31245266
O      0.73976425     0.15884912     2.24026892
C      0.14847310    -2.02831236     1.46635282
C      1.42039369    -2.67216599     1.99935458
O      1.85561648    -3.72008893     1.60090985
H      0.49969178     1.89776099     0.66077361
H      0.90251745     1.54421998    -1.03691630
H     -0.79281593     1.81062667    -0.56217359
H     -0.28056507    -0.65645441    -0.63193123
H     -0.62489430    -2.16902342     2.23320607
H     -0.16522666    -2.54666019     0.55707195
H      1.91518809    -2.08705966     2.80059636
      14
Molecule       1449 -1324.57710764   CNC(=O)NC=N
C     -0.39959020     1.31533073    -0.53923493
N     -1.01388623     0.01212736    -0.39557712
C     -1.10995492    -0.59174483     0.80796101
O     -0.71899961    -0.15472681     1.87549903
N     -1.73761258    -1.86696336     0.78789165
C     -2.26371075    -2.59037227    -0.24973440
N     -2.27169735    -2.19537187    -1.46474495
H      0.46965483     1.27149815    -1.20527662
H     -1.10994076     2.04465052    -0.94493784
H     -0.07432846     1.64773417     0.44693901
H     -1.39190393    -0.48919841    -1.19585173
H     -1.77964607    -2.26589542     1.71219328
H     -2.67499034    -3.54627776     0.09229222
H     -2.70903481    -2.88415395    -2.06901071
      13
Molecule       1450 -1260.98843560   CNC(=O)NC=O
C      0.09143164     1.45663606    -0.14122711
N     -0.06070532     0.01274654    -0.08443149
C     -1.30197409    -0.53847263     0.13568168
O     -2.29526119     0.09647605     0.39003527
N     -1.26169249    -1.95447295     0.07838307
C     -2.34470583    -2.82103016     0.05266457
O     -3.50545483    -2.52687476    -0.01679909
H      1.08270083     1.73953425     0.22279850
H     -0.04255336     1.85290821    -1.15559949
H     -0.67056143     1.89914501     0.50042692
H      0.62654430    -0.54004529    -0.57141171
H     -0.35545112    -2.39608480     0.12518844
H     -1.98336497    -3.87027204     0.09187669
      13
Molecule       1451 -1254.20945080   CNC(=O)OC=N
C      0.08900193     1.40580662    -0.02676265
N     -0.11847360    -0.01997433    -0.17566003
C     -1.30411491    -0.61107661     0.08588976
O     -2.31840867    -0.07441318     0.46264538
O     -1.17391717    -1.96956517    -0.15184849
C     -2.27858160    -2.74761987     0.05833579
N     -2.18034980    -3.98465318    -0.15214683
H      0.86872126     1.61784854     0.71257206
H      0.37179729     1.86691838    -0.97910246
H     -0.84999882     1.84314178     0.31341967
H      0.63275750    -0.61530516    -0.48334045
H     -3.13981718    -2.17035759     0.39603042
H     -3.07272681    -4.43546735     0.04373431
      13
Molecule       1452 -1243.24748789   COC(=N)NC=O
C     -0.01435144     1.45673139    -0.00896890
O     -0.00780228     0.02680671    -0.05870535
C      0.62935026    -0.51381779    -1.09359578
N      1.20273504     0.17829821    -1.99284417
N      0.58184675    -1.91943870    -1.05589572
C     -0.00341210    -2.78415450    -0.14203574
O     -0.61752939    -2.49980468     0.84977173
H      1.00570091     1.84502870     0.04452570
H     -0.50102644     1.87080536    -0.89545285
H     -0.57260811     1.70814773     0.89272035
H      1.63970302    -0.39656422    -2.70805494
H      1.05478951    -2.36700505    -1.82586777
H      0.17957549    -3.83023084    -0.46405245
      13
Molecule       1453 -1298.69736212   COC(=O)CC=O
C     -0.34053061     1.31764432    -0.06661720
O     -0.06041898    -0.09036284    -0.11832044
C      0.91061006    -0.45083292    -0.97281367
O      1.52139180     0.31843695    -1.67264775
C      1.13858313    -1.94827859    -0.95227695
C      1.30805080    -2.50790340    -2.35953956
O      0.90979442    -3.59150149    -2.69233951
H      0.54967831     1.87491779     0.23447340
H     -0.66884955     1.67848770    -1.04417660
H     -1.13389406     1.43279742     0.67120868
H      2.09161892    -2.11756745    -0.43096385
H      0.35597982    -2.48615923    -0.41719962
H      1.84644042    -1.83170902    -3.05446899
      13
Molecule       1454 -1249.22953566   COC(=O)NC=N
C      0.17666256     1.36192160     0.00721325
O     -0.04091128    -0.05170722     0.00166708
C     -1.35066049    -0.41748100     0.01174336
O     -2.27830744     0.34191743     0.02460292
N     -1.38993465    -1.80406529     0.00494144
C     -2.50377798    -2.63528866     0.01155807
N     -3.70323732    -2.22939622     0.02581396
H      1.25890216     1.49346203    -0.00211947
H     -0.27192200     1.82664734    -0.87449171
H     -0.25544149     1.81714368     0.90201059
H     -0.48758697    -2.25140436    -0.00604976
H     -2.18523919    -3.68544180     0.00258746
H     -4.33355806    -3.02962100     0.02768297
      12
Molecule       1455 -1197.58801640   COC(=O)NC=O
C     -0.08686823     1.37693329     0.13666744
O      0.02817111    -0.04120980    -0.03705145
C      0.66768130    -0.41769916    -1.16892825
O      1.12098739     0.32298044    -1.99362565
N      0.69637466    -1.81330925    -1.18900648
C      1.25490280    -2.62640796    -2.16740034
O      1.81048672    -2.26563910    -3.16659289
H      0.90157150     1.84023399     0.18286242
H     -0.64776794     1.82135888    -0.68894573
H     -0.61822666     1.51490371     1.07809535
H      0.26016059    -2.26879340    -0.40099820
H      1.11456293    -3.69159598    -1.89348634
      13
Molecule       1456 -1251.48480469   NCC(=O)NC=O
N      0.33577735     1.40569003    -0.04377526
C      0.03014309    -0.00724479     0.03944490
C     -1.46914343    -0.34969154    -0.02704564
O     -2.32815275     0.48513136    -0.13938491
N     -1.71961962    -1.72842145     0.05704774
C     -2.94890730    -2.38502640     0.02962540
O     -4.02874112    -1.87554226    -0.07265542
H     -0.06184574     1.77775986    -0.90222131
H     -0.15919455     1.89309376     0.69845802
H      0.54329116    -0.54196809    -0.77168349
H      0.43710388    -0.41614885     0.97451743
H     -0.91165559    -2.32844440     0.14936411
H     -2.79525476    -3.48055831     0.11789172
      13
Molecule       1457 -1241.60968818   NCC(=O)OC=N
N     -0.14641968     1.35737097    -0.24634874
C     -0.02309645    -0.05584286     0.04824336
C      0.89831216    -0.40163866     1.20936303
O      1.50925518     0.38524719     1.87892453
O      0.93342112    -1.76243632     1.38721628
C      1.71707576    -2.26710714     2.39725381
N      1.74371110    -3.51415135     2.55266793
H     -0.47139343     1.84869414     0.58140937
H      0.77255162     1.74408370    -0.44159511
H     -1.00789752    -0.48518320     0.26842077
H      0.33838841    -0.59760248    -0.83399533
H      2.23715716    -1.49037989     2.95819672
H      2.35866873    -3.75174114     3.32984322
      13
Molecule       1458 -1244.37198486   OCC(=N)NC=O
O      0.10133605     1.48521108    -0.00853409
C      0.02122354     0.09626710    -0.04384391
C     -1.42553026    -0.37132837    -0.03874305
N     -2.34231501     0.50154481    -0.00541370
N     -1.57872338    -1.76662908    -0.07267368
C     -2.76823504    -2.45836054    -0.07760522
O     -3.86878628    -1.95922639    -0.05197458
H     -0.82476293     1.78687440     0.01011432
H      0.51534468    -0.30728278    -0.94526289
H      0.53642511    -0.35350286     0.82328109
H     -3.27448880     0.09149301    -0.00510875
H     -0.73480322    -2.32130365    -0.09726060
H     -2.60153746    -3.55157627    -0.10876235
      13
Molecule       1459 -1280.15194727   OCC(=O)CC=O
O      0.09324950     1.33242006     0.31390336
C     -0.06886775    -0.04731566     0.14908769
C     -1.44768085    -0.34427833    -0.41908974
O     -2.26334286     0.50660263    -0.66590984
C     -1.75329391    -1.82845960    -0.63311293
C     -3.00295644    -2.23050907     0.13970994
O     -3.07944397    -3.21637747     0.82239559
H      0.96904024     1.49180190     0.67763095
H      0.67124735    -0.49261858    -0.54055937
H      0.01764751    -0.61237973     1.09537007
H     -1.98005050    -1.95337597    -1.70015243
H     -0.92796600    -2.49162643    -0.36401893
H     -3.84902073    -1.52310329     0.01975441
      13
Molecule       1460 -1232.16692569   OCC(=O)NC=N
O      0.21104522     1.38536667     0.00891046
C      0.01648641    -0.00087834     0.00165553
C     -1.49537539    -0.27936788     0.01449433
O     -2.33157734     0.57982571     0.02638115
N     -1.75350783    -1.65340477     0.01024104
C     -2.97806316    -2.31883090     0.01816886
N     -4.10709561    -1.74615635     0.03172185
H      1.15764648     1.55398861    -0.00393763
H      0.44637652    -0.48458653    -0.89311190
H      0.46375034    -0.49623929     0.88145901
H     -0.94569316    -2.25681420     0.00000876
H     -2.81578371    -3.40503525     0.01109491
H     -4.84533022    -2.44838203     0.03501350
      12
Molecule       1461 -1180.41747480   OCC(=O)NC=O
O      0.15050952     1.40703486     0.00933916
C      0.00718925     0.01614398     0.00167300
C     -1.48980433    -0.31767669     0.01430541
O     -2.36313226     0.50108315     0.02679069
N     -1.70403529    -1.70892186     0.00931001
C     -2.92023698    -2.38819954     0.01711112
O     -4.01380087    -1.89844726     0.02993618
H      1.08983978     1.61274176    -0.00262546
H      0.45217042    -0.45422818    -0.89298236
H      0.46988196    -0.46575558     0.88112404
H     -0.88308739    -2.29810944    -0.00109769
H     -2.74081498    -3.48358823     0.01049376
      12
Molecule       1462 -1171.87079583   OCC(=O)OC=N
O      0.06834527     1.35150527     0.00870525
C     -0.05601823    -0.04447386     0.00240460
C     -1.52850098    -0.40063241     0.01421053
O     -2.45251249     0.35634786     0.02715486
O     -1.63392535    -1.77255162     0.00799147
C     -2.89257141    -2.32264916     0.01738096
N     -2.98534804    -3.57629739     0.01133022
H      1.00542379     1.56653166    -0.00194520
H      0.38716607    -0.51924394    -0.88749206
H      0.40353915    -0.52859454     0.87890317
H     -3.68249821    -1.57159619     0.02943048
H     -3.96719948    -3.84907031     0.01961987
      17
Molecule       1463 -1617.50041030   CC#CC(C)CO
C      0.00318925     1.46872015     0.00102927
C      0.02276723     0.01261913    -0.01994029
C      0.04175456    -1.19170275    -0.02636132
C      0.04963761    -2.65331125    -0.05896929
C     -1.36103342    -3.24026423     0.14023783
C      0.68529806    -3.14791706    -1.36894992
O      0.79845615    -4.56023687    -1.28767642
H      0.66491112     1.86604389     0.77882774
H      0.33289513     1.88600070    -0.95704094
H     -1.00456196     1.85143485     0.19763185
H      0.69090194    -3.02231621     0.75363424
H     -2.03864261    -2.88137735    -0.64122140
H     -1.31844576    -4.33031441     0.09255253
H     -1.77177618    -2.94013147     1.10756617
H      0.05235735    -2.83979015    -2.21575120
H      1.66873236    -2.67239916    -1.49583567
H      1.14220445    -4.88410266    -2.12478797
      15
Molecule       1464 -1432.21757192   CC#CC(O)CO
C     -0.09356952     1.44877512     0.02505895
C      0.00412992    -0.00311883     0.00149622
C      0.09274589    -1.20471376     0.00335664
C      0.17734810    -2.65940755    -0.06093422
O     -1.10279557    -3.29267968     0.09407699
C      0.81231525    -3.14617998    -1.37716645
O      0.81187024    -4.55287524    -1.42562752
H      0.79130723     1.89380982     0.49284248
H     -0.17922919     1.86143301    -0.98591814
H     -0.96941862     1.77634384     0.59557464
H      0.77889124    -3.04756427     0.76940023
H     -1.73863053    -2.77624615    -0.41467579
H      0.25688097    -2.70103330    -2.22046225
H      1.85024942    -2.80550897    -1.44314134
H     -0.06626635    -4.81718083    -1.12006718
      19
Molecule       1465 -1805.47589182   CCC(C)C#CC
C     -0.10807144     1.53596321    -0.07668711
C     -0.07512221     0.00922052     0.03506531
C      0.73688670    -0.52234559     1.24245755
C      0.13051767    -0.10674035     2.59852807
C      0.87392925    -1.97771430     1.16437529
C      0.96173928    -3.17735637     1.09788959
C      1.08003556    -4.62688963     1.01825559
H      0.90498865     1.95218099    -0.12097716
H     -0.63201581     1.84477636    -0.98654997
H     -0.62206873     2.00118489     0.76979258
H     -1.09622902    -0.38644007     0.09991454
H      0.35892223    -0.41306172    -0.87774007
H      1.74368342    -0.08274808     1.17816433
H     -0.89101617    -0.48847567     2.69508684
H      0.72048769    -0.51224641     3.42456656
H      0.10383057     0.98155569     2.70187208
H      0.70837728    -5.10897271     1.92949104
H      0.50634533    -5.02909562     0.17564390
H      2.12279170    -4.93603928     0.88401333
      17
Molecule       1466 -1618.88344117   CCC(O)C#CC
C     -0.10974346     1.55697990     0.00388161
C     -0.01958127     0.03037259     0.00473379
C      0.78338504    -0.51263833     1.20399100
O      0.23057737    -0.08076006     2.44929238
C      0.91073667    -1.97138601     1.14737114
C      0.96451577    -3.17430714     1.10608039
C      1.05279815    -4.62674009     1.06160137
H      0.88269184     2.01083232    -0.09610227
H     -0.72510430     1.91384727    -0.82723504
H     -0.54690885     1.91610709     0.93883860
H     -1.02295270    -0.41374659     0.03513410
H      0.45099326    -0.33156528    -0.91679037
H      1.78423620    -0.06138200     1.18160567
H     -0.55317124    -0.61748171     2.61159350
H      0.95003768    -5.06012609     2.06255774
H      0.26843783    -5.05810182     0.43001713
H      2.01888520    -4.95131803     0.65960061
      17
Molecule       1467 -1610.48861949   COC(C)C#CC
C      0.07736432     1.35864877     0.17074362
O     -0.02547243    -0.03999369     0.03706366
C      0.58870701    -0.55932411    -1.14092721
C      2.11592558    -0.66234886    -0.99252650
C     -0.00504567    -1.86605849    -1.42238229
C     -0.46528288    -2.94978878    -1.67127639
C     -1.03636050    -4.25628046    -1.96381349
H      1.11272461     1.70054159     0.31681902
H     -0.33738265     1.88317525    -0.70488782
H     -0.50410073     1.63631174     1.05334180
H      0.36247437     0.11659093    -1.98417824
H      2.55637054    -1.07809901    -1.90288293
H      2.55891060     0.32208515    -0.81712401
H      2.36238002    -1.31661716    -0.15266463
H     -0.26097498    -5.02801857    -2.02280348
H     -1.74472194    -4.55759112    -1.18429452
H     -1.57575914    -4.25231241    -2.91743132
      17
Molecule       1468 -1610.71264038   CC(CO)CC#C
C     -0.06031828     1.57884558     0.05709320
C     -0.03809343     0.04848254     0.00693047
C     -1.45199013    -0.53396658     0.01587984
O     -2.09083056    -0.13373565     1.21785064
C      0.72914060    -0.48283768    -1.22716731
C      2.13825957    -0.11017324    -1.24173173
C      3.30026345     0.19792160    -1.23515497
H      0.95471804     1.98259863     0.09508849
H     -0.55346690     1.98949924    -0.83312062
H     -0.61098677     1.92139317     0.93535143
H      0.46973283    -0.32517596     0.90475988
H     -2.00391389    -0.17238160    -0.86880356
H     -1.40024274    -1.63285249    -0.05636888
H     -2.99846470    -0.44972573     1.19787404
H      0.64919545    -1.57744523    -1.26375464
H      0.24611081    -0.11102051    -2.14174395
H      4.32735321     0.46655962    -1.23862328
      16
Molecule       1469 -1529.15711722   CC(CO)CC#N
C     -0.04135077     1.57461973     0.05105465
C     -0.03318835     0.04399376     0.00092715
C     -1.45146846    -0.53052619     0.01661514
O     -2.07094145    -0.12811903     1.22507345
C      0.71422927    -0.49398026    -1.24108253
C      2.12198614    -0.10478574    -1.27183957
N      3.23500896     0.20598476    -1.28314821
H      0.97550344     1.97410988     0.09523000
H     -0.53045524     1.99123032    -0.83819950
H     -0.59085818     1.91661108     0.92980454
H      0.47771672    -0.33631594     0.89374956
H     -2.00697556    -0.16092009    -0.86235860
H     -1.40743139    -1.62944436    -0.06036684
H     -2.98221001    -0.43427013     1.21767670
H      0.66255375    -1.58872667    -1.27388904
H      0.23539252    -0.12689867    -2.15772594
      19
Molecule       1470 -1799.32065144   CCC(C)CC#C
C     -0.06446037     1.54880011    -0.10179412
C      0.02097577     0.02407540     0.01715136
C      0.71391522    -0.48178287     1.29491743
C     -0.03621531    -0.08809776     2.57294654
C      0.89569938    -2.01877558     1.20968635
C      1.68598769    -2.58321932     2.29703673
C      2.34818401    -3.02906625     3.19633723
H      0.92961250     2.00598206    -0.04012050
H     -0.50404593     1.84019235    -1.06080179
H     -0.68141299     1.98734588     0.68807490
H     -0.98960418    -0.40518830    -0.03500101
H      0.56195048    -0.36895261    -0.85365540
H      1.71888002    -0.03957077     1.33517100
H     -1.06563898    -0.46741326     2.55263276
H      0.45709343    -0.50419274     3.45553986
H     -0.08284786     0.99730291     2.69554230
H     -0.09400116    -2.49644111     1.19217387
H      1.37114447    -2.27220015     0.25337104
H      2.93004423    -3.43394982     3.98660591
      18
Molecule       1471 -1717.98663912   CCC(C)CC#N
C     -0.08886845     1.54783720     0.08717931
C      0.00793358     0.02331065    -0.02266699
C      0.77726208    -0.47829472    -1.25812031
C      2.25047891    -0.05291003    -1.26040830
C      0.64521920    -2.01962296    -1.34250220
C      1.22458471    -2.58452541    -2.55923865
N      1.68381207    -3.01334837    -3.52943170
H      0.89262937     2.01220105     0.21917044
H     -0.54527636     1.98054161    -0.81001330
H     -0.70535051     1.83512221     0.94421289
H      0.48242428    -0.38159965     0.88217724
H     -1.00665641    -0.39524236    -0.04706547
H      0.29479635    -0.06190981    -2.15252309
H      2.77537705    -0.45560767    -2.13140617
H      2.35058206     1.03492827    -1.28739613
H      2.76299367    -0.41483494    -0.36065442
H      1.13478820    -2.48425243    -0.47730752
H     -0.41067339    -2.31024371    -1.29980406
      17
Molecule       1472 -1613.13419942   CCC(O)CC#C
C     -0.10778530     1.55234033    -0.02905268
C      0.01732398     0.02763467    -0.00061507
C      0.75483967    -0.48811387     1.24229114
O      0.12994493    -0.06309530     2.44399647
C      0.91684103    -2.02486128     1.19863830
C      1.66387176    -2.56656826     2.32567105
C      2.29093136    -3.00880038     3.25032766
H      0.87852969     2.02614025    -0.08163878
H     -0.68597933     1.88618304    -0.89563697
H     -0.60005170     1.91356710     0.87735929
H     -0.98219860    -0.43140452    -0.02974896
H      0.54127673    -0.32592545    -0.89767685
H      1.75429038    -0.03841401     1.28109886
H     -0.73816144    -0.47982852     2.49182263
H     -0.08273852    -2.48270730     1.15985440
H      1.41123593    -2.30324243     0.25905875
H      2.84111560    -3.39702531     4.07103193
      16
Molecule       1473 -1531.40171859   CCC(O)CC#N
C      0.04069647     1.55506776    -0.04033420
C     -0.00788382     0.02654519     0.01350969
C     -1.43976377    -0.52227652     0.01725142
O     -2.18222455    -0.10571142    -1.11439552
C     -1.43856395    -2.06391305     0.15001397
C     -2.78298042    -2.63308987     0.18969791
N     -3.84362783    -3.08873586     0.23281671
H      1.07223569     1.91380946    -0.09651566
H     -0.50420477     1.92842289    -0.91096563
H     -0.41927714     1.99361064     0.85156844
H      0.52727757    -0.39821413    -0.84901952
H      0.51583526    -0.33750788     0.90622503
H     -1.98501940    -0.10562046     0.87218696
H     -1.72327060    -0.40625107    -1.90757931
H     -0.89313319    -2.50518992    -0.69430206
H     -0.90351290    -2.36055540     1.05928710
      17
Molecule       1474 -1584.36665532   CCN(C)CC#N
C      0.03097301     1.54003778     0.04113881
C     -0.03432668     0.01446215     0.00136905
N     -1.40383949    -0.50418750    -0.03192889
C     -2.11649242    -0.16787746    -1.25986512
C     -1.41160490    -1.93959328     0.21422873
C     -2.76514646    -2.45395357     0.45882515
N     -3.82512032    -2.87379157     0.64410484
H      1.06465859     1.86056441     0.20147843
H     -0.31002066     1.99525033    -0.89252967
H     -0.58383503     1.92796421     0.85832198
H      0.56016842    -0.36191695    -0.85490740
H      0.43992173    -0.38028993     0.90739572
H     -1.61838796    -0.56470167    -2.16503704
H     -3.12996311    -0.57504798    -1.21954064
H     -2.19854859     0.91562525    -1.36066353
H     -0.97233268    -2.52982304    -0.61490658
H     -0.80830316    -2.15141647     1.10394470
      17
Molecule       1475 -1606.91746311   COC(C)CC#C
C     -0.09425468     1.42366859     0.05110715
O      0.05325034     0.02496509    -0.01550142
C      0.68737477    -0.55981879     1.10985780
C     -0.29330437    -0.76901079     2.26678714
C      1.27891239    -1.89707635     0.62804758
C      2.35316663    -1.73637635    -0.34319722
C      3.25354003    -1.59832599    -1.12694938
H      0.87687648     1.92779945     0.17249815
H     -0.54058862     1.74394895    -0.89359223
H     -0.75378606     1.74329698     0.87181392
H      1.51480710     0.08753605     1.44162035
H      0.21435584    -1.19969028     3.13581984
H     -0.74106508     0.17814334     2.58005897
H     -1.10036372    -1.44377491     1.96369418
H      1.64613970    -2.45738658     1.49647379
H      0.46366877    -2.48756742     0.19148746
H      4.04177101    -1.48004268    -1.82806341
      16
Molecule       1476 -1525.58219577   COC(C)CC#N
C     -0.00796261     1.41363597    -0.04789498
O     -0.01060872     0.00752639     0.07259407
C     -1.29195570    -0.59076287     0.03155816
C     -1.80323356    -0.76547356    -1.40024706
C     -1.14205265    -1.95276758     0.73358948
C     -0.79493754    -1.81821358     2.14631134
N     -0.54156266    -1.71053552     3.26823183
H      1.02776150     1.73992513     0.06876523
H     -0.37279220     1.75352251    -1.02790196
H     -0.61930950     1.88572301     0.73546525
H     -2.00555760     0.02215621     0.60480727
H     -2.79714755    -1.22396989    -1.40765421
H     -1.87977051     0.20022343    -1.90661132
H     -1.11973329    -1.39892221    -1.97435327
H     -2.07287067    -2.52316396     0.65004902
H     -0.35710097    -2.52416650     0.22601589
      15
Molecule       1477 -1427.94046737   OCC(O)CC#C
O      0.11677498     1.40849866    -0.10422741
C      0.10725655     0.00107023    -0.01448776
C     -1.31748995    -0.53509634     0.08897415
O     -1.98264054    -0.06352915    -1.07434594
C     -1.36008328    -2.07547451     0.17227697
C     -2.73348857    -2.56357529     0.15742444
C     -3.88927981    -2.89536659     0.12395120
H     -0.52988906     1.63041653    -0.78530198
H      0.59635217    -0.46539231    -0.88633879
H      0.67743558    -0.27171615     0.87977626
H     -1.78659798    -0.11682852     0.99249520
H     -2.89447836    -0.37558669    -1.04086993
H     -0.80906648    -2.49403928    -0.67912834
H     -0.84975809    -2.40764449     1.08492071
H     -4.89883383    -3.22478070     0.10722004
      14
Molecule       1478 -1342.32433044   OCC(O)CC#N
O      0.32080555     0.54871259     0.90683091
C     -0.11715244     0.27588851    -0.41260525
C     -1.48683901    -0.41951247    -0.45605919
O     -1.91592040    -0.61250347    -1.78749532
C     -1.45113412    -1.72983196     0.35802960
C     -2.76113869    -2.35881105     0.48672419
N     -3.80093823    -2.85046461     0.59557734
H     -0.19384704     1.28725634     1.24800408
H     -0.16777315     1.18005328    -1.03377536
H      0.64114883    -0.38440373    -0.85399801
H     -2.23593560     0.24589152    -0.00985936
H     -1.30250326    -1.21395459    -2.22527148
H     -0.76028501    -2.43790255    -0.11888464
H     -1.04431589    -1.51410338     1.35122890
      17
Molecule       1479 -1585.53884301   CC(CO)CC=O
C     -0.05124397     1.56028532    -0.11496481
C     -0.04669987     0.03399818     0.03794067
C     -1.46845600    -0.52878848     0.07167807
O     -2.14025965     0.03026937     1.18916931
C      0.76913994    -0.65149471    -1.07481702
C      2.24362636    -0.32701424    -0.99009476
O      2.92204474     0.07160218    -1.90067158
H      0.96180735     1.97168489    -0.06356173
H     -0.47628911     1.85138932    -1.08303763
H     -0.65206293     2.01866065     0.67276336
H      0.41160997    -0.21835208     1.00489559
H     -1.98398114    -0.27928527    -0.87071345
H     -1.42780491    -1.62794729     0.14363984
H     -3.06006741    -0.24765031     1.16104086
H      0.68060581    -1.74361196    -0.96936413
H      0.40796791    -0.37917674    -2.07187998
H      2.68604673    -0.49721014     0.02096983
      16
Molecule       1480 -1483.94003990   CC(CO)NC=O
C      0.01216638     1.70274241    -0.11596486
C      0.01395531     0.17211619    -0.00521380
C      0.66298206    -0.49852146    -1.21461094
O      2.04463989    -0.15069657    -1.20398813
N      0.70324869    -0.28114159     1.19731024
C      0.06398689    -0.57775800     2.35529106
O     -1.13693265    -0.51978980     2.52790671
H      1.03167534     2.08407309    -0.21746474
H     -0.56283982     2.02382746    -0.99090724
H     -0.44405867     2.14187056     0.77439054
H     -1.01659902    -0.18383249     0.08048383
H      0.53137778    -1.58775129    -1.14312345
H      0.17061912    -0.15141248    -2.13501597
H      2.48763859    -0.62955021    -1.90971573
H      1.70906140    -0.33665137     1.15034451
H      0.77247551    -0.89407148     3.14729479
      16
Molecule       1481 -1465.28167335   CC(CO)OC=N
C     -0.01639510     1.58087521    -0.01957297
C      0.04008328     0.05755390     0.00954016
C      0.76077359    -0.49731360     1.23972521
O      0.12976697    -0.10864785     2.44165020
O     -1.29151831    -0.48970650     0.09045855
C     -1.97178397    -0.66443294    -1.05735824
N     -3.17327427    -1.04915345    -1.02930091
H      0.99191816     1.99427089    -0.12228310
H     -0.61822657     1.93571324    -0.86110623
H     -0.45163090     1.95351466     0.91011237
H      0.53191886    -0.32933393    -0.89454409
H      0.82084682    -1.59247778     1.14970791
H      1.78197954    -0.10385551     1.27333761
H     -0.78229172    -0.41762599     2.38370744
H     -1.37269948    -0.45606978    -1.95514521
H     -3.52723087    -1.15275629    -1.97789805
      15
Molecule       1482 -1415.47624679   CC(CO)OC=O
C      0.03118871     1.65212601     0.02128555
C      0.01357520     0.12957333    -0.00495549
C      0.72054903    -0.51176985     1.19090146
O      0.14394262    -0.12640949     2.42008962
O     -1.35878895    -0.32973043     0.06438407
C     -1.95077574    -0.77927869    -1.05683382
O     -3.08054068    -1.16429748    -1.08271703
H      1.05954127     2.01675647    -0.06401143
H     -0.55045367     2.06329305    -0.80818286
H     -0.38657495     2.01423282     0.96297205
H      0.46680078    -0.24780033    -0.93202023
H      0.71273818    -1.60510600     1.06334597
H      1.76494479    -0.18351278     1.21310409
H     -0.78180287    -0.39514905     2.38982476
H     -1.27704281    -0.75517699    -1.93590535
      19
Molecule       1483 -1773.74901307   CCC(C)CC=O
C      0.08643012     1.55444437     0.09300751
C     -0.02371198     0.02843379     0.01748090
C     -1.46292860    -0.50848817    -0.09319078
C     -2.17211798    -0.04167644    -1.37322887
C     -1.46633399    -2.05026289    -0.00064465
C     -2.85568241    -2.61678039     0.17549941
O     -3.36327540    -3.45548597    -0.52358654
H      1.12552603     1.86051200     0.24856505
H     -0.26217330     2.03778518    -0.82437323
H     -0.50476372     1.95333397     0.92516489
H      0.56021519    -0.34076649    -0.83673795
H      0.44104971    -0.40569624     0.91197573
H     -2.02709219    -0.12414338     0.77056160
H     -1.61820461    -0.36453853    -2.26266072
H     -3.18117592    -0.45971975    -1.44720460
H     -2.26363039     1.04691070    -1.41082610
H     -1.00859914    -2.50679610    -0.88434508
H     -0.88329625    -2.35619087     0.88056263
H     -3.41190640    -2.18540118     1.04312504
      18
Molecule       1484 -1671.49948264   CCC(C)NC=O
C      0.06362387     1.56636936     0.20436179
C      0.02852669     0.04274263     0.07051428
C      0.75403973    -0.70283662     1.20360080
C      0.57232389    -2.22133441     1.09723918
N      2.17446331    -0.35762182     1.23720045
C      2.79647996     0.19637764     2.31188403
O      2.26281154     0.49930386     3.35844857
H      1.09135139     1.94125737     0.20103355
H     -0.47180777     2.04500282    -0.62106143
H     -0.40196054     1.89019176     1.14098374
H     -1.01175132    -0.30399623     0.05144704
H      0.46482698    -0.26099840    -0.89205940
H      0.36379474    -0.35921007     2.16604334
H      1.07601698    -2.73168729     1.92253430
H     -0.48913366    -2.48624405     1.12458819
H      0.98589488    -2.60317457     0.15587172
H      2.73981111    -0.58619962     0.43334273
H      3.87828126     0.34941337     2.12175070
      17
Molecule       1485 -1603.76297301   CCC(C)OC=O
C     -0.01897143     1.54197527    -0.05027730
C      0.01484209     0.01228579    -0.04707994
C      0.72519527    -0.58953009    -1.25895290
C      0.80519450    -2.11150246    -1.21791666
O     -0.01300678    -0.19730154    -2.43968700
C      0.66939332     0.25547103    -3.50407463
O      0.14339141     0.55847469    -4.53337470
H      0.99307236     1.96249416    -0.05190634
H     -0.54308570     1.91969214    -0.93215188
H     -0.53408267     1.92190522     0.83648750
H      0.52498228    -0.35204291     0.85262889
H     -1.00553602    -0.38789848    -0.01324682
H      1.73802774    -0.16674051    -1.33201886
H     -0.19842936    -2.54556730    -1.18489425
H      1.31673296    -2.50014857    -2.10320892
H      1.35562429    -2.44052754    -0.33128777
H      1.76032572     0.32262892    -3.31926268
      17
Molecule       1486 -1588.39903117   CCC(O)CC=O
C      0.06511008     1.54603049     0.12127261
C      0.00437598     0.02256578    -0.01152319
C     -1.42826273    -0.52234768    -0.03440811
O     -2.19950667     0.04795611    -1.08977757
C     -1.46029616    -2.06134610    -0.10180458
C     -2.86452446    -2.62121260    -0.00891387
O     -3.17771060    -3.55474011     0.68584890
H      1.09764445     1.90446758     0.07949470
H     -0.50098069     2.02828833    -0.67983232
H     -0.36502800     1.87414356     1.07370703
H      0.51260718    -0.29727707    -0.93376819
H      0.54855458    -0.45219395     0.81393392
H     -1.94263759    -0.19706706     0.87937657
H     -1.74090099    -0.13160523    -1.91899271
H     -1.03706552    -2.37411056    -1.06943402
H     -0.85141210    -2.51412098     0.68634111
H     -3.60997007    -2.09517837    -0.64257292
      17
Molecule       1487 -1582.35611498   COC(C)CC=O
C      0.02566665     1.39676913    -0.11959013
O     -0.02769994     0.00791134     0.11860195
C     -1.32356299    -0.56944708     0.01352553
C     -1.76151147    -0.75045594    -1.44181453
C     -1.24790784    -1.91177250     0.75383510
C     -0.99549326    -1.75058605     2.23742022
O     -1.58247848    -2.35917239     3.09624670
H      1.05099219     1.71618199     0.08204058
H     -0.22135140     1.65752063    -1.15831518
H     -0.65516925     1.94872649     0.54674680
H     -2.04999309     0.08540510     0.52582560
H     -1.80448247     0.20716719    -1.96815710
H     -1.05995586    -1.40317564    -1.97076658
H     -2.75829800    -1.19965078    -1.48857514
H     -2.15923399    -2.49879964     0.61382176
H     -0.40586570    -2.47541689     0.32778019
H     -0.20575988    -1.01092163     2.48938369
      15
Molecule       1488 -1401.44513506   OCC(O)CC=O
O      0.14381476     1.40046557    -0.03199861
C      0.10836221    -0.00572085     0.03943617
C     -1.33570065    -0.51278195     0.03107752
O     -2.02534291     0.04051198    -1.09435944
C     -1.44021655    -2.04022906     0.05881454
C     -2.88449712    -2.49535315     0.00469557
O     -3.32595687    -3.26767986    -0.80450428
H     -0.51772562     1.64251946    -0.69344551
H      0.65534459    -0.47112939    -0.80140553
H      0.61454383    -0.30351313     0.96444413
H     -1.85347526    -0.08752520     0.89934699
H     -1.73182008    -0.42604837    -1.88668150
H     -0.89783126    -2.49521986    -0.77790056
H     -0.99590263    -2.41194960     0.99280064
H     -3.53397091    -2.05077935     0.79324533
      14
Molecule       1489 -1351.57444752   CCN=C(N)C#N
C      0.25445538     1.63911339    -0.00342727
C     -0.07268485     0.14947718    -0.18227548
N      0.65846533    -0.42384987    -1.30215760
C      1.79586916    -0.95707357    -1.09296159
N      2.47618816    -1.13781324     0.09881318
C      2.49371275    -1.51834665    -2.23899448
N      3.08013163    -1.96630392    -3.12844940
H      1.30674075     1.79195369     0.25923110
H      0.06200798     2.18174804    -0.93251669
H     -0.36168955     2.07389757     0.78933320
H      0.09965706    -0.39326576     0.76115979
H     -1.13906744     0.04573702    -0.40721628
H      2.23854348    -0.53490545     0.86906317
H      3.45001228    -1.38872492     0.04181301
      15
Molecule       1490 -1417.24833353   CCN=C(N)C=O
C     -0.08561777     1.59997093    -0.05485408
C      0.09909994     0.07635150     0.01686594
N     -1.17127088    -0.60711232     0.19798820
C     -1.83529921    -0.96484294    -0.83710468
N     -1.53497017    -0.85543110    -2.16863694
C     -3.14112376    -1.65261528    -0.56885083
O     -3.89497458    -2.00342296    -1.44511623
H      0.88428605     2.10263717    -0.11948111
H     -0.68027011     1.89112937    -0.92727294
H     -0.60555619     1.96011599     0.83697219
H      0.64241306    -0.27789210    -0.87458545
H      0.72840500    -0.16196827     0.88120666
H     -0.87451671    -0.16833890    -2.48591297
H     -2.29094987    -1.09045688    -2.79518330
H     -3.34278432    -1.79652643     0.50860126
      15
Molecule       1491 -1496.03465740   CCCC(=O)C#C
C      0.00007759     1.57344284     0.04461033
C     -0.00426541     0.04375844    -0.00645006
C      0.71296093    -0.58253896     1.18911966
C      0.72598621    -2.10061743     1.16739970
O      0.21865744    -2.76170583     0.28746868
C      1.40082559    -2.73053408     2.29407364
C      1.96279912    -3.23228019     3.23299382
H      1.02149524     1.97033455     0.04723358
H     -0.51844547     1.99703580    -0.82064377
H     -0.49982334     1.94464784     0.94634574
H     -1.03259177    -0.33140611    -0.04169414
H      0.46976902    -0.30606052    -0.92967117
H      1.75686211    -0.24315390     1.25333224
H      0.25792023    -0.26841687     2.13950629
H      2.45492369    -3.69345112     4.05467139
      14
Molecule       1492 -1409.27017814   CCCC(=O)C#N
C     -0.00164608     1.57593475     0.04197032
C     -0.00541064     0.04656440    -0.01068855
C      0.71215381    -0.57482828     1.18752526
C      0.72712410    -2.08419758     1.16789270
O      0.23638104    -2.77945966     0.31500639
C      1.41810033    -2.70852973     2.32240741
N      1.96006834    -3.18027767     3.22845050
H      1.01933132     1.97305610     0.04533021
H     -0.51951701     1.99636742    -0.82453599
H     -0.50385074     1.94593090     0.94252561
H     -1.03299308    -0.32997246    -0.04435634
H      0.47218267    -0.30308682    -0.93182576
H      1.75705929    -0.23796857     1.25539144
H      0.25765230    -0.26420313     2.13980413
      14
Molecule       1493 -1355.15940912   CCNC(=N)C#N
C     -0.06252165     1.52842804    -0.03137218
C      0.00921221     0.00969858     0.07928327
N     -1.32558038    -0.56951982     0.03165012
C     -1.51154717    -1.91780870    -0.01395671
N     -0.54008881    -2.74739673    -0.11782921
C     -2.90978264    -2.32347787     0.04301155
N     -4.00697535    -2.68507726     0.09419669
H      0.94284393     1.95534629     0.00347638
H     -0.53173869     1.83460961    -0.97134712
H     -0.63529516     1.96169573     0.79643277
H      0.59107265    -0.41794702    -0.74307802
H      0.51936392    -0.29092179     1.00484014
H     -2.10731162     0.00593524     0.29812729
H     -0.88024930    -3.70327730    -0.18080879
      14
Molecule       1494 -1389.05307807   CCNC(=O)C#C
C      0.21861429     1.41151082    -0.07185562
C     -0.35785275     0.01739846     0.18764479
N      0.25697581    -0.64950578     1.32512475
C      1.17105320    -1.65217468     1.18436300
O      1.52628894    -2.11435517     0.11490448
C      1.69174851    -2.14018166     2.45766282
C      2.14264810    -2.56260416     3.48909748
H      1.28886771     1.35169635    -0.28814518
H     -0.28113175     1.87529600    -0.92812559
H      0.08030260     2.06800314     0.79395049
H     -1.43918577     0.07700863     0.35755295
H     -0.18961858    -0.63273592    -0.67317401
H      0.06764367    -0.31347506     2.25602585
H      2.54977454    -2.94682722     4.39244401
      14
Molecule       1495 -1373.99912591   CCOC(=N)C#C
C      0.04042288     1.51045348     0.11297810
C      0.00096814    -0.00119068    -0.00097530
O      0.68568545    -0.53613571     1.14628492
C      0.75605070    -1.87481306     1.22504109
N      0.24969203    -2.63973450     0.34104415
C      1.45825712    -2.30379355     2.40540622
C      2.03662799    -2.71466820     3.37586711
H      1.07151620     1.87456019     0.12832645
H     -0.47155183     1.95894710    -0.74353234
H     -0.45666907     1.84669121     1.02720193
H     -1.02302741    -0.38882717    -0.01606305
H      0.49534714    -0.36109991    -0.90933705
H      0.40931520    -3.61499513     0.58257286
H      2.54857761    -3.07379666     4.23485439
      13
Molecule       1496 -1287.74292932   CCOC(=N)C#N
C      0.04855247     1.50738578     0.12599970
C     -0.00162907    -0.00109946    -0.00668485
O      0.68181362    -0.55674166     1.13953534
C      0.74226518    -1.88726594     1.20191078
N      0.24554514    -2.66684889     0.33270770
C      1.45058796    -2.32435901     2.39462929
N      2.00228207    -2.74024613     3.32104189
H      1.08173359     1.86447705     0.14480077
H     -0.46024603     1.96636815    -0.72655589
H     -0.44812286     1.83642639     1.04271823
H     -1.02629813    -0.38560183    -0.02100978
H      0.49507708    -0.35758422    -0.91454467
H      0.40373187    -3.64267659     0.57243537
      13
Molecule       1497 -1322.27038283   CCOC(=O)C#C
C      0.03735565     1.50366450    -0.09452450
C      0.01420642    -0.00964242    -0.01203917
O      0.68223312    -0.51958291    -1.18776320
C      0.74725253    -1.85725081    -1.27913151
O      0.29821257    -2.62873967    -0.46806652
C      1.43313560    -2.25863735    -2.48970641
C      1.99312178    -2.65063856    -3.47765659
H      1.06432902     1.87792279    -0.12313144
H     -0.48266006     1.85433505    -0.99015797
H     -0.46058443     1.92774941     0.78242235
H      0.53331180    -0.38329045     0.87614864
H     -1.00523664    -0.40710379     0.01244516
H      2.48876210    -2.99748231    -4.35139051
      12
Molecule       1498 -1234.80623051   CCOC(=O)C#N
C     -0.14820036     1.49985679     0.01199915
C     -0.00568308    -0.00764662     0.00186482
O     -1.34505729    -0.57194422     0.01153251
C     -1.40929056    -1.89976756     0.00529725
O     -0.48869890    -2.67054175    -0.00732447
C     -2.81346508    -2.33470785     0.01624454
N     -3.89720094    -2.73321399     0.02405001
H      0.84481955     1.95832987     0.00511390
H     -0.69533581     1.84743802    -0.86817090
H     -0.67825628     1.83710183     0.90652473
H      0.51293435    -0.37286685    -0.88933252
H      0.53007816    -0.38316446     0.87851139
      13
Molecule       1499 -1280.31447222   CNCC(=O)C#N
C     -0.03383253     0.99580980    -0.57112005
N     -0.23405777     0.29202848     0.69615232
C     -1.37714541    -0.58197828     0.71650661
C     -1.21347046    -1.88718433    -0.06313794
O     -0.17688153    -2.26478827    -0.54629143
C     -2.43932507    -2.71215583    -0.15647844
N     -3.42236894    -3.31928547    -0.20872029
H      0.86010831     1.61973937    -0.49108712
H      0.08292089     0.33800533    -1.44523308
H     -0.88595177     1.66045806    -0.75137944
H      0.59952861    -0.23849925     0.92653563
H     -1.62872069    -0.87449593     1.74835785
H     -2.26554370    -0.05979172     0.33771004
      13
Molecule       1500 -1297.78182580   COCC(=O)C#C
C      0.01827881     1.40249712    -0.05282735
O     -0.00532646    -0.00589024     0.01357963
C      0.61650600    -0.60893784    -1.07466973
C      0.55660773    -2.12492359    -0.94162931
O      0.03962869    -2.70172099    -0.01675834
C      1.18922108    -2.83013553    -2.04791287
C      1.71463584    -3.40319224    -2.96670014
H      1.04770688     1.79332600    -0.06678570
H     -0.50525886     1.77790837    -0.94593333
H     -0.49032519     1.77406001     0.83907055
H      0.14350567    -0.33468485    -2.03638045
H      1.68019525    -0.31922471    -1.16686619
H      2.17480430    -3.92422720    -3.77116007
      12
Molecule       1501 -1210.40238726   COCC(=O)C#N
C      0.01223657     1.40598044     0.05946532
O     -0.00404295    -0.00622411    -0.00726188
C      0.63921240    -0.60682857     1.06430690
C      0.58002172    -2.11482472     0.92135634
O      0.06039340    -2.71814287     0.02423463
C      1.25029825    -2.82643447     2.03624745
N      1.77585691    -3.37121992     2.91016522
H      1.03956950     1.79993391     0.05322276
H     -0.51555183     1.77099223    -0.82321399
H     -0.49774694     1.77472741     0.96201348
H      1.70591146    -0.32057649     1.14230915
H      0.18627881    -0.34594090     2.04033648
      13
Molecule       1502 -1306.35297764   OCCC(=O)C#C
O     -0.15582341     1.45313530     0.01136949
C      0.02845897     0.04585741     0.00201888
C     -1.35819428    -0.58138576     0.01191185
C     -1.32488113    -2.09501054     0.00343593
O     -0.29617045    -2.73778345    -0.01010986
C     -2.62597035    -2.74641692     0.01256363
C     -3.71036959    -3.26869062     0.02010546
H      0.71209010     1.86678818     0.00566938
H      0.57846242    -0.28916677    -0.88879481
H      0.59538610    -0.29870374     0.87846941
H     -1.92297176    -0.24638835     0.89159263
H     -1.93963874    -0.23703582    -0.85318648
H     -4.66032504    -3.74598646     0.02579666
      12
Molecule       1503 -1219.16430198   OCCC(=O)C#N
O     -0.15309441     1.45301751     0.01142794
C      0.03768043     0.04949167     0.00214036
C     -1.35173409    -0.57474454     0.01148862
C     -1.32272452    -2.07953436     0.00301381
O     -0.32578944    -2.75760266    -0.00983900
C     -2.65606827    -2.72549714     0.01253253
N     -3.70079930    -3.22078372     0.02006171
H      0.71111976     1.87483793     0.00665716
H      0.58646436    -0.28637061    -0.88926140
H      0.60265163    -0.29589644     0.87968149
H     -1.91891885    -0.24051130     0.89074603
H     -1.93483130    -0.23110449    -0.85363362
      15
Molecule       1504 -1469.77087609   CCCC(=O)C=O
C     -0.22295724     1.51016008    -0.26491948
C      0.08142139     0.03795886     0.02043703
C      0.62393486    -0.69594602    -1.20525533
C      0.93471074    -2.15105148    -0.95728914
O      0.78529586    -2.72682753     0.09623114
C      1.48509683    -2.96206114    -2.14108801
O      1.67630390    -2.50093459    -3.23518935
H      0.67564216     2.04832168    -0.58655575
H     -0.97174260     1.61640477    -1.05775390
H     -0.60964294     2.01194275     0.62701401
H      0.80641337    -0.04683591     0.83742478
H     -0.82123707    -0.47349058     0.37244327
H     -0.07571545    -0.64713709    -2.05182752
H      1.53890269    -0.22381160    -1.59064223
H      1.68743983    -4.02178345    -1.87617867
      15
Molecule       1505 -1414.70629267   CCNC(=N)C=O
C      0.06236736     1.53006268     0.00321512
C     -0.09004046     0.01422695    -0.04782979
N      0.64224077    -0.54559360    -1.17252672
C      0.81307596    -1.89395042    -1.31087134
N      0.46663016    -2.74004260    -0.41600316
C      1.48953872    -2.29433932    -2.60459218
O      1.73703664    -3.43719071    -2.88340816
H      1.11312247     1.81767542     0.10600003
H     -0.33464469     2.00339733    -0.90274003
H     -0.48947430     1.93714941     0.85449303
H      0.30173309    -0.45281517     0.86072280
H     -1.15181941    -0.26825958    -0.10075485
H      0.70854732     0.01924151    -2.00500225
H      0.74860384    -3.67003289    -0.73199570
H      1.75050175    -1.45971266    -3.29591072
      14
Molecule       1506 -1366.28515201   CCNC(=O)C=O
C      0.15701989     1.37862460     0.21714577
C     -0.34326153    -0.06705151     0.20213487
N      0.24147114    -0.87205444     1.26113026
C      1.05934820    -1.92291851     1.04084055
O      1.41172197    -2.36853833    -0.03776512
C      1.55446598    -2.57270229     2.33729905
O      1.25520041    -2.18321792     3.43693683
H      1.24057010     1.41722790     0.07407347
H     -0.31813914     1.95096552    -0.58533768
H     -0.07992761     1.87193059     1.16589082
H     -1.43626000    -0.08992352     0.29356256
H     -0.07880766    -0.56092595    -0.73570345
H      0.07245815    -0.64250828     2.23103231
H      2.21925885    -3.43947065     2.15321809
      14
Molecule       1507 -1349.76471022   CCOC(=N)C=O
C      0.04761697     1.51748464    -0.11093074
C     -0.00144889     0.00759783     0.01450793
O      0.65152020    -0.54972929    -1.14167261
C      0.70669836    -1.88601934    -1.20847264
N      0.22988033    -2.67159552    -0.33522745
C      1.41742876    -2.32483700    -2.47110017
O      1.58258241    -3.48582008    -2.73892215
H      1.08091305     1.87332829    -0.15160529
H     -0.46833645     1.85200040    -1.01528978
H     -0.44084369     1.97565443     0.75395389
H      0.51135020    -0.35185614     0.91296576
H     -1.02748720    -0.37325685     0.05419126
H      0.41118435    -3.63170131    -0.63695424
H      1.76954451    -1.49998078    -3.12191794
      13
Molecule       1508 -1295.35336416   CCOC(=O)C=O
C     -0.21758577     1.43558806     0.39156251
C      0.06666968    -0.00437066     0.01630901
O      0.68702863    -0.64080226     1.15890058
C      1.00787079    -1.92107971     1.00536986
O      0.83240132    -2.59091551     0.01697932
C      1.65874600    -2.51964675     2.25832783
O      1.86532976    -1.91949834     3.27456481
H      0.70610550     1.96247195     0.64530060
H     -0.68857292     1.94910639    -0.45172686
H     -0.89245023     1.48930462     1.24997429
H     -0.84441559    -0.55614933    -0.23528303
H      0.74715828    -0.08515358    -0.83706318
H      1.91645322    -3.58683499     2.10451021
      13
Molecule       1509 -1271.38061991   COCC(=O)C=O
C     -0.16683164     1.32686096     0.30383536
O      0.13810067    -0.00990327    -0.03010804
C      0.52831063    -0.76511768     1.07230840
C      0.83960358    -2.18403601     0.64427833
O      0.76294081    -2.60623142    -0.48162389
C      1.28608561    -3.13326417     1.76384768
O      1.39068512    -2.79904291     2.91503622
H      0.70209393     1.84708852     0.73547883
H     -0.45906715     1.82923418    -0.62047026
H     -0.99805072     1.38740427     1.02313722
H      1.42435060    -0.35559236     1.57393065
H     -0.24995200    -0.80830237     1.85634647
H      1.50149651    -4.15901063     1.39730510
      13
Molecule       1510 -1275.57489320   OCCC(=O)C=O
O     -0.14867159     1.46446633     0.01166765
C      0.03779274     0.05905523     0.00232687
C     -1.34375209    -0.57492690     0.01138888
C     -1.31160635    -2.08412289     0.00279443
O     -0.30394318    -2.74602338    -0.01036411
C     -2.69797749    -2.77892386     0.01216078
O     -2.82021346    -3.97122763     0.00739819
H      0.71762412     1.88187753     0.00655175
H      0.58841081    -0.27679769    -0.88815220
H      0.60442765    -0.28641999     0.87897256
H     -1.91266836    -0.23681214     0.88984334
H     -1.92840118    -0.22732492    -0.85293061
H     -3.57462727    -2.09195153     0.02391474
      17
Molecule       1511 -1593.65003040   CCC(=O)CCO
C      0.10018075     1.52025885     0.00865228
C     -0.06110455     0.00225158     0.00256626
C     -1.51372447    -0.45721904     0.01394607
O     -2.43484660     0.32993165     0.02693764
C     -1.74602650    -1.95958577     0.00816957
C     -3.21814336    -2.34277651     0.01999811
O     -3.28192318    -3.76201612     0.01313898
H      1.15818808     1.79659771     0.00034491
H     -0.38187761     1.96720881    -0.86444198
H     -0.36580123     1.95842386     0.89482401
H      0.42532599    -0.44594388    -0.87494058
H      0.44160972    -0.45461286     0.86632757
H     -1.25375418    -2.39552713    -0.87116659
H     -1.23737017    -2.40472038     0.87346974
H     -3.70281012    -1.91710043     0.90999176
H     -3.71942109    -1.90782374    -0.85620576
H     -4.20875306    -4.01768348     0.02049078
      17
Molecule       1512 -1584.78081157   CCC(=O)COC
C     -0.01778732     1.50338923     0.13185925
C     -0.03030209    -0.00369705    -0.11388927
C      0.72191412    -0.41300074    -1.37547710
O      1.12677819     0.38455712    -2.18316034
C      0.92603403    -1.91819246    -1.54117047
O      1.49538369    -2.20195051    -2.78156553
C      1.72868123    -3.57718914    -2.97478068
H      1.00299846     1.86775240     0.27551113
H     -0.43485475     2.03733747    -0.72492552
H     -0.60251374     1.75564929     1.02066308
H      0.38759801    -0.55337097     0.74032111
H     -1.06094832    -0.37337727    -0.21466304
H      1.56489173    -2.26665964    -0.70695026
H     -0.04758853    -2.42595715    -1.40753686
H      2.42325367    -3.98441800    -2.22267860
H      0.79584869    -4.16193938    -2.93130982
H      2.17277977    -3.69329278    -3.96588009
      19
Molecule       1513 -1782.95269445   CCCC(=O)CC
C     -0.00000996     1.60647305    -0.02856668
C     -0.00875865     0.07676218     0.01832588
C      0.67789690    -0.55583673    -1.19195553
C      0.68487670    -2.08015880    -1.17655412
O      0.17937548    -2.71403110    -0.27759150
C      1.36497513    -2.76389429    -2.35811818
C      1.33096251    -4.28843181    -2.28538945
H      1.02246894     2.00045674    -0.05297318
H     -0.51824773     1.98268784    -0.91804899
H     -0.49752012     2.03102872     0.84878777
H      0.48294694    -0.27613984     0.93115471
H     -1.03767911    -0.29377490     0.07746959
H      0.20080230    -0.22919745    -2.12767040
H      1.71950362    -0.21257465    -1.27534962
H      0.88723927    -2.39979804    -3.27831726
H      2.39791004    -2.39260380    -2.41168516
H      1.82625037    -4.64650853    -1.37936244
H      0.30158084    -4.65455629    -2.25657922
H      1.83179675    -4.72885496    -3.15213178
      17
Molecule       1514 -1589.44634447   CCCC(=O)CO
C     -0.06262625     1.56680447     0.01715415
C     -0.00296031     0.03858043     0.06464941
C     -1.37966660    -0.61258392    -0.07663003
C     -1.33403803    -2.13590526    -0.10940134
O     -0.31607716    -2.75788519    -0.28195586
C     -2.68313754    -2.82402691     0.09062089
O     -2.55309240    -4.20441261    -0.12152101
H      0.93517636     2.00355695     0.12207408
H     -0.48152959     1.92025041    -0.93193774
H     -0.68733874     1.96958514     0.82261295
H      0.64776936    -0.34329037    -0.72792120
H      0.45268330    -0.29033328     1.00567616
H     -2.05774029    -0.28866769     0.72533422
H     -1.86300504    -0.28356040    -1.00928869
H     -3.01860037    -2.58029320     1.11487409
H     -3.41130052    -2.35163679    -0.59193758
H     -3.40849554    -4.61270614     0.03983170
      18
Molecule       1515 -1674.18836071   CCCC(=O)NC
C      0.06310676     1.56806259     0.02071858
C      0.24771996     0.04992546     0.05631284
C      0.44403082    -0.55935888    -1.33621080
C      0.45987716    -2.08607098    -1.29910696
O     -0.26576906    -2.72610574    -0.55722665
N      1.33114429    -2.67402309    -2.17170047
C      1.44670170    -4.11184815    -2.31271003
H      0.93194461     2.06959196    -0.42100075
H     -0.81494659     1.84724216    -0.57276374
H     -0.07513600     1.97219066     1.02827107
H      1.10923773    -0.20536518     0.68561144
H     -0.61826721    -0.43436578     0.51658575
H     -0.39223365    -0.26300446    -1.98448577
H      1.35461756    -0.16836780    -1.80734716
H      1.90088796    -2.08303815    -2.75313442
H      0.75758661    -4.56146703    -1.59692241
H      1.17736853    -4.44015204    -3.32326023
H      2.46435405    -4.45433413    -2.09386528
      17
Molecule       1516 -1608.63872158   CCCC(=O)OC
C      0.01542594     1.58336805    -0.05252529
C     -0.00212979     0.05419433     0.00313182
C      0.68786885    -0.58250694    -1.20339675
C      0.67950209    -2.09656770    -1.16420404
O      0.19363669    -2.77786011    -0.29640358
O      1.29994051    -2.60632479    -2.25009915
C      1.34853982    -4.03647005    -2.31269608
H      1.04030068     1.97086309    -0.07480297
H     -0.49687364     1.95678482    -0.94646360
H     -0.48350481     2.01482804     0.82037116
H      0.48497473    -0.29624649     0.91933472
H     -1.03349581    -0.31015397     0.05827842
H      0.21556329    -0.26864178    -2.14296172
H      1.73219585    -0.25475803    -1.28294805
H      1.88399938    -4.44378169    -1.45114372
H      0.34003444    -4.45790436    -2.32709848
H      1.87497782    -4.27618624    -3.23675159
      18
Molecule       1517 -1675.93848462   CCNC(=O)CC
C      0.33855004     1.36572340     0.10404063
C     -0.39143412     0.05311857    -0.19177390
N      0.11648133    -0.63125111    -1.37024565
C      0.93397136    -1.72390863    -1.29776638
O      1.23567234    -2.25415281    -0.24228589
C      1.45878186    -2.22285020    -2.64443289
C      1.72189497    -3.72915808    -2.63598099
H      1.40194438     1.18260358     0.28282069
H      0.24868877     2.07030570    -0.73025673
H     -0.08234477     1.84546255     0.99354752
H     -0.26895894    -0.64638880     0.63770325
H     -1.46485082     0.23650271    -0.32131642
H     -0.05343563    -0.21917243    -2.27330908
H      0.76792353    -1.94692857    -3.44997965
H      2.39439709    -1.68256300    -2.84220088
H      2.35532472    -3.99093188    -1.78628428
H      0.78837808    -4.29150575    -2.53821036
H      2.21487420    -4.04409118    -3.55992502
      16
Molecule       1518 -1481.55926897   CCNC(=O)CO
C      0.26731742     1.41392703     0.05625248
C     -0.32564643     0.02083924    -0.16346606
N      0.21114530    -0.64226478    -1.34116070
C      0.98179709    -1.76867570    -1.27233485
O      1.24092265    -2.34818896    -0.23844504
C      1.54433341    -2.21060130    -2.63082255
O      1.69435642    -3.60831497    -2.62195104
H      1.35083715     1.35716677     0.19526684
H      0.06758238     2.07320197    -0.79607196
H     -0.17015012     1.87869275     0.94548370
H     -0.09589613    -0.63649073     0.67767479
H     -1.41801896     0.08385855    -0.24660562
H      0.01777294    -0.24198440    -2.24504575
H      0.88029548    -1.87140211    -3.44411356
H      2.50753140    -1.69013382    -2.75992877
H      2.27012496    -3.85185076    -3.35190713
      17
Molecule       1519 -1560.27468428   CCNC(=O)NC
C     -0.26658939     1.46235147     0.15594349
C      0.30822357     0.07557750    -0.12462878
N      0.91040598    -0.50765819     1.06527461
C      0.83866245    -1.86910458     1.29436614
O      0.14086680    -2.62357284     0.63778139
N      1.63608835    -2.29869337     2.34054639
C      1.49188388    -3.65348256     2.84194815
H      0.51100530     2.15940496     0.48969474
H     -0.71537008     1.87974892    -0.75072187
H     -1.03390789     1.41539582     0.93408728
H     -0.47246909    -0.61916737    -0.43944561
H      1.03605659     0.13058281    -0.94812102
H      1.70740788    -0.02050497     1.44604046
H      1.92092890    -1.60184677     3.01095509
H      2.44091077    -3.99696183     3.26372652
H      0.71098505    -3.74572650     3.60929027
H      1.21761185    -4.29255539     2.00258295
      16
Molecule       1520 -1497.37125257   CCNC(=O)OC
C      0.44199037     1.28492902     0.05393775
C     -0.45936772     0.07622292    -0.21224918
N     -0.08476043    -0.67413602    -1.39782338
C      0.68263036    -1.79555884    -1.32963182
O      1.02962206    -2.35989199    -0.31500418
O      0.99869523    -2.21297944    -2.58486157
C      1.78171861    -3.40645211    -2.63294486
H      1.47703367     0.96561625     0.20592699
H      0.42063445     1.98952847    -0.78459261
H      0.11105852     1.81939930     0.95028908
H     -0.40905330    -0.62519696     0.62332954
H     -1.50294690     0.39566546    -0.31505257
H     -0.21564158    -0.26543923    -2.30875924
H      2.72836517    -3.27488459    -2.10233256
H      1.24392693    -4.24572635    -2.18371846
H      1.96386734    -3.59794981    -3.69114072
      18
Molecule       1521 -1660.43335315   CCOC(=N)CC
C      0.06570139     1.53329289    -0.14211954
C     -0.00575344     0.02503141     0.00908518
O      0.64202079    -0.55394303    -1.13309262
C      0.68829807    -1.90022257    -1.19106540
N      0.17989878    -2.61679447    -0.27404601
C      1.40431408    -2.32715426    -2.45673255
C      1.52604460    -3.83730311    -2.64623891
H      1.10454050     1.87312020    -0.18620382
H     -0.43996126     1.85906923    -1.05578723
H     -0.41915308     2.01691058     0.71122550
H      0.49509746    -0.32112684     0.91941321
H     -1.03903744    -0.33486594     0.05629588
H      0.30436921    -3.60549293    -0.47740123
H      0.87567387    -1.87296990    -3.30333504
H      2.39527148    -1.85767351    -2.44882346
H      2.08706045    -4.30009253    -1.82792895
H      0.54252887    -4.31558527    -2.69623419
H      2.05196985    -4.06357380    -3.57777101
      16
Molecule       1522 -1470.95624148   CCOC(=N)CO
C     -0.17166388     1.49886076     0.00928339
C     -0.00022180    -0.00845237     0.00157079
O     -1.31207248    -0.59382138     0.01282023
C     -1.36736789    -1.93856458     0.00978531
N     -0.33958770    -2.67528271    -0.00252605
C     -2.81598824    -2.38341632     0.02296056
O     -2.84551467    -3.79476978     0.02008991
H      0.80870123     1.98450459     0.00075358
H     -0.72954323     1.83369935    -0.87003650
H     -0.71070224     1.82678884     0.90284400
H      0.53811573    -0.35716109    -0.88599861
H      0.55637780    -0.36421523     0.87492713
H     -0.63314575    -3.65164745    -0.00222451
H     -3.30122411    -1.95660257     0.91389471
H     -3.31848064    -1.95263823    -0.85642902
H     -3.76290662    -4.08022954     0.02716814
      16
Molecule       1523 -1474.11135909   CCOC(=N)OC
C      0.05960174     1.50337538    -0.13537588
C      0.00202837    -0.00529785     0.01071038
O      0.64818701    -0.57127808    -1.14090404
C      0.69780246    -1.90478380    -1.19270582
N      0.21090831    -2.65581002    -0.29250075
O      1.33858865    -2.22163650    -2.34080342
C      1.51102977    -3.60216835    -2.61526846
H      1.09504047     1.85178815    -0.18561354
H     -0.45641483     1.82804844    -1.04331708
H     -0.42321579     1.97652212     0.72487283
H      0.51500644    -0.35152368     0.91373565
H     -1.02709252    -0.37534490     0.06017679
H      0.33844099    -3.64153328    -0.49464768
H      2.11204591    -4.09288090    -1.84016906
H      0.54654762    -4.11636352    -2.70557185
H      2.03861928    -3.65523111    -3.56818756
      17
Molecule       1524 -1611.92812622   CCOC(=O)CC
C      0.05214375     1.52611683    -0.11826868
C     -0.00030830     0.01429344    -0.00924654
O      0.66201242    -0.52991441    -1.16756787
C      0.71197056    -1.87595487    -1.23912225
O      0.24187920    -2.60749428    -0.40356257
C      1.43061937    -2.32116779    -2.49748577
C      1.51326214    -3.84009411    -2.62555123
H      1.08655124     1.88006430    -0.14771804
H     -0.45434626     1.87029130    -1.02444607
H     -0.44264135     1.97857173     0.74629762
H      0.50353658    -0.34970980     0.89184963
H     -1.02883365    -0.35936520     0.02017025
H      0.91164871    -1.87294720    -3.35312338
H      2.42690726    -1.86320774    -2.49117820
H      2.04564727    -4.27599194    -1.77646066
H      0.51563786    -4.28581226    -2.64763078
H      2.03778050    -4.11898532    -3.54365230
      16
Molecule       1525 -1488.20647678   CCOC(=O)CN
C      0.01558608     1.49189388     0.13082801
C      0.05818648    -0.01723230    -0.01035988
O      0.68825954    -0.54986711     1.17354555
C      0.81422162    -1.88805565     1.22541244
O      0.43882429    -2.63917569     0.35959507
C      1.49329151    -2.32337915     2.52248041
N      1.67622092    -3.75579607     2.67339975
H      1.02418350     1.90414833     0.22451194
H     -0.45716102     1.93404081    -0.75119733
H     -0.55908727     1.78563156     1.01370239
H     -0.94301453    -0.44981431    -0.10261807
H      0.63194677    -0.33189408    -0.88775943
H      2.46232993    -1.81409943     2.58263338
H      0.90337179    -1.93139802     3.35936691
H      0.77165477    -4.21302212     2.59558033
H      2.20741139    -4.10505999     1.88017644
      15
Molecule       1526 -1418.21156057   CCOC(=O)CO
C     -0.17545457     1.49352944     0.01260285
C     -0.02069984    -0.01489805     0.00235250
O     -1.34253758    -0.59073764     0.01219860
C     -1.39431605    -1.93849701     0.00511380
O     -0.43561648    -2.66004918    -0.00827023
C     -2.84997243    -2.37936469     0.01578989
O     -2.89811501    -3.78226063     0.01127801
H      0.81086162     1.96697564     0.00550911
H     -0.72835967     1.83601134    -0.86662683
H     -0.71067975     1.82575723     0.90658441
H      0.51189013    -0.36696279    -0.88680486
H      0.52945590    -0.37714891     0.87658650
H     -3.32417351    -1.93429422     0.90495247
H     -3.33863791    -1.92821953    -0.86245975
H     -3.82278194    -4.04562191     0.01685673
      16
Molecule       1527 -1498.68525740   CCOC(=O)NC
C      0.00885114     1.50461673    -0.13242291
C      0.07732195    -0.00274815     0.02495895
O      0.60894587    -0.54058199    -1.19655275
C      0.73422726    -1.89313749    -1.22332125
O      0.43340340    -2.62838896    -0.30791752
N      1.24322440    -2.28063515    -2.42370151
C      1.49079784    -3.66772362    -2.74859464
H      1.00226510     1.92397084    -0.31609132
H     -0.64050842     1.78127443    -0.96803885
H     -0.39241267     1.95566463     0.77999179
H      0.72359208    -0.29561965     0.85864129
H     -0.91008919    -0.43764660     0.21017804
H      1.44708830    -1.55754503    -3.09239441
H      1.19761641    -4.26298857    -1.88303088
H      0.90222628    -3.99000223    -3.61546466
H      2.55098835    -3.84930336    -2.96025877
      16
Molecule       1528 -1484.98233313   CNC(=O)CCO
C      0.06756868     1.42105646     0.07069732
N     -0.08844851    -0.01870175     0.00986353
C     -1.30032513    -0.62250182    -0.16329828
O     -2.34649590    -0.00023045    -0.24490490
C     -1.24450705    -2.14254222    -0.26842392
C     -2.53365453    -2.78960388     0.22132113
O     -2.41533537    -4.18713855    -0.00433685
H      0.52040338     1.73353978     1.01823489
H      0.68759915     1.79347049    -0.75283122
H     -0.92898339     1.85671774    -0.00895553
H      0.73192631    -0.59832371     0.06880781
H     -1.09871862    -2.41183669    -1.32216557
H     -0.38921515    -2.55026968     0.28182988
H     -2.68003361    -2.56604457     1.28946384
H     -3.37963350    -2.35123462    -0.32213668
H     -3.24678319    -4.59918473     0.24703823
      16
Molecule       1529 -1475.17749767   CNC(=O)COC
C      0.07027183     1.42779640    -0.08286809
N      0.25973465    -0.00620222     0.01576567
C      0.38066929    -0.64694276     1.21578761
O      0.35028023    -0.08196158     2.28930646
C      0.49507501    -2.17120008     1.09331267
O      1.39072361    -2.63408611     2.06302465
C      1.43768731    -4.03902064     2.13544346
H      0.93056446     1.91656449    -0.55434651
H     -0.82961592     1.66994432    -0.65865275
H     -0.03813200     1.80921780     0.93308408
H      0.36648771    -0.53910392    -0.83100148
H     -0.51413498    -2.59334375     1.24827988
H      0.81554613    -2.46935619     0.07875038
H      0.45371302    -4.46682337     2.38516767
H      1.77726621    -4.49002063     1.18888004
H      2.14761465    -4.29807142     2.92404958
      16
Molecule       1530 -1480.15866784   CNCC(=O)OC
C      0.50794611     0.77781473     0.40961273
N     -0.40021824     0.38107089    -0.66523689
C      0.21783695    -0.46690794    -1.66083471
C      0.50574806    -1.89436053    -1.19329289
O      0.04287353    -2.39834020    -0.20010252
O      1.31647270    -2.53551391    -2.05537769
C      1.60034146    -3.90463216    -1.73529050
H      0.97278541    -0.06481719     0.94521709
H      1.30659444     1.40344394    -0.00521629
H     -0.04100924     1.38282899     1.13676312
H     -1.18409191    -0.12202172    -0.26116323
H     -0.43382201    -0.54914741    -2.54136941
H      1.14999945    -0.01493621    -2.01602433
H      2.09413028    -3.97754194    -0.76311569
H      0.67932682    -4.49235296    -1.70559758
H      2.25816378    -4.26502558    -2.52610217
      16
Molecule       1531 -1466.96214371   COC(=N)CCO
C      0.10280707     1.31875620     0.00704622
O     -0.07907797    -0.09727882     0.00130628
C     -1.35378289    -0.53770102     0.01248045
N     -2.32630605     0.27971918     0.02691545
C     -1.36098952    -2.04928210     0.00483282
C     -2.74550000    -2.68056639     0.01337546
O     -2.56073464    -4.08626367     0.00461527
H      1.18206047     1.47779675    -0.00330481
H     -0.36133326     1.77456842    -0.87198596
H     -0.34294832     1.76501988     0.90037521
H     -3.21968068    -0.20574484     0.03381579
H     -0.80853597    -2.39670465    -0.87536234
H     -0.79376060    -2.40558712     0.87201524
H     -3.29976190    -2.35497542     0.90822533
H     -3.31488505    -2.34575550    -0.86846092
H     -3.42688373    -4.50383803     0.00826123
      15
Molecule       1532 -1419.15031473   COC(=O)CCO
C     -0.05884847     1.34352973    -0.06384876
O      0.03200873    -0.08239594     0.04397996
C      0.67917982    -0.53888390     1.13472495
O      1.15732560     0.18103382     1.97684837
C      0.71574040    -2.04954881     1.14697453
C      1.43891741    -2.60062563     2.36724323
O      1.40492779    -4.01578228     2.26347744
H      0.93690001     1.79270714    -0.10086001
H     -0.59962116     1.53711949    -0.99026431
H     -0.59929653     1.76203055     0.78910451
H     -0.31090823    -2.43045669     1.10935418
H      1.19817208    -2.40107859     0.22818457
H      2.46886715    -2.21689675     2.39060405
H      0.94285810    -2.24572569     3.28192513
H      1.86399268    -4.38141195     3.02494005
      16
Molecule       1533 -1457.90529954   COCC(=N)OC
C     -0.56006169     0.50458668    -0.40993971
O      0.50530763     0.34008303    -1.32132885
C      1.54431721    -0.46726201    -0.82484330
C      1.17246063    -1.93197635    -0.65267373
N      1.50740981    -2.56308581     0.39520229
O      0.51037823    -2.38520741    -1.74553229
C      0.10111391    -3.74458730    -1.74828849
H     -1.06503934    -0.44645607    -0.18666252
H     -0.21711575     0.94393235     0.53935839
H     -1.27803589     1.18243003    -0.87728441
H      2.35405486    -0.40050224    -1.56008876
H      1.91987843    -0.11334125     0.14438637
H      1.25177704    -3.54964906     0.36595284
H      0.96253777    -4.42229181    -1.70257730
H     -0.57154300    -3.96157107    -0.90957477
H     -0.43004796    -3.89929512    -2.68793501
      15
Molecule       1534 -1390.71597816   COCC(=O)CO
C     -0.10263458     1.39071438    -0.02480367
O     -0.00493624    -0.01153845    -0.11682333
C     -1.22428736    -0.65431249     0.08808374
C     -1.03526497    -2.17052855     0.04262758
O      0.03987369    -2.70079932     0.10058785
C     -2.34482913    -2.94884857    -0.08023581
O     -2.10964059    -4.30680809     0.17768521
H      0.89736191     1.79518390    -0.19550013
H     -0.78888021     1.80497425    -0.78063732
H     -0.45294224     1.71124175     0.96918687
H     -1.65943212    -0.40284185     1.07476718
H     -1.98082021    -0.35577122    -0.66204087
H     -3.08372947    -2.50287614     0.60909448
H     -2.72659078    -2.76939244    -1.10152316
H     -2.92921912    -4.78618536     0.02627672
      15
Molecule       1535 -1410.15684902   COCC(=O)OC
C      0.03095895     1.40520725    -0.08108759
O     -0.00784954    -0.00015540     0.00841784
C      0.61307507    -0.62339555    -1.07434677
C      0.53097730    -2.13195092    -0.90388826
O      0.01924742    -2.72057101     0.00733143
O      1.13430344    -2.72429312    -1.95617675
C      1.13453754    -4.15732364    -1.93194841
H      1.06456459     1.78576622    -0.10017387
H     -0.48636989     1.77250657    -0.98164090
H     -0.47503881     1.79810264     0.80326505
H      0.14036704    -0.35786510    -2.03558545
H      1.67671589    -0.34286481    -1.16317686
H      1.65400056    -4.46991604    -2.83773258
H      1.65469147    -4.52780551    -1.04498269
H      0.11186889    -4.54289317    -1.92470489
      15
Molecule       1536 -1400.10100978   OCCC(=O)CO
O     -0.16684990     1.44933616     0.01142088
C      0.01928972     0.04135442     0.00198807
C     -1.36370096    -0.59295055     0.01206963
C     -1.31905533    -2.11258116     0.00349258
O     -0.28514783    -2.73417638    -0.00933850
C     -2.68215791    -2.80147198     0.01226368
O     -2.51075146    -4.19344750     0.00395921
H      0.70081629     1.86358738     0.00539570
H      0.57050714    -0.29182534    -0.88852988
H      0.58775484    -0.30139568     0.87790338
H     -1.92278820    -0.25069629     0.89293373
H     -1.93989120    -0.24127049    -0.85393372
H     -3.22955066    -2.44334882     0.90197955
H     -3.24512611    -2.43474089    -0.86413459
H     -3.38176591    -4.60061396     0.00931899
      17
Molecule       1537 -1609.01522726   CC(CCO)C#C
C     -0.06962806     1.58255135    -0.08141909
C     -0.00991387     0.04365928     0.02099984
C      0.78181344    -0.45189001     1.25339566
C      2.26038863    -0.08031269     1.23143258
O      2.87247392    -0.72480291     2.33831558
C     -1.36008642    -0.51879397     0.03205936
C     -2.47444648    -0.96922933     0.05974584
H      0.93085626     2.00861688    -0.19643910
H     -0.66979203     1.88732054    -0.94243350
H     -0.52592191     2.00908367     0.81720351
H      0.49981696    -0.33397611    -0.87767064
H      0.32252766    -0.05854885     2.16717986
H      0.71051764    -1.54267691     1.31004635
H      2.71067333    -0.40905559     0.27908914
H      2.38841018     1.01104654     1.29256039
H      3.79615180    -0.45933353     2.36790489
H     -3.45590110    -1.37393735     0.07507590
      16
Molecule       1538 -1527.39820818   CC(CCO)C#N
C     -0.08346586     1.58639899    -0.07833213
C     -0.00584958     0.04947134     0.02854849
C      0.78113843    -0.45125447     1.26067533
C      2.26170932    -0.08520272     1.22644060
O      2.86922169    -0.72313595     2.33643525
C     -1.35879465    -0.51861330     0.04320333
N     -2.42741332    -0.95859900     0.06152712
H      0.91492907     2.01280943    -0.20136653
H     -0.68918365     1.88574619    -0.93700793
H     -0.53400959     2.01295032     0.82247405
H      0.48469755    -0.33731239    -0.87509734
H      0.32906907    -0.05127743     2.17462769
H      0.70587789    -1.54138577     1.32114383
H      2.70503026    -0.42525375     0.27490396
H      2.39315552     1.00618106     1.27655674
H      3.79461635    -0.46358908     2.36668978
      19
Molecule       1539 -1798.85190186   CCCC(C)C#C
C     -0.07803444     1.60049764     0.05287012
C      0.01922863     0.07320460    -0.01242175
C      0.77687419    -0.51643087     1.18229536
C      0.81764853    -2.06435248     1.21622464
C      1.59553595    -2.67413242     0.03182182
C      1.37786144    -2.52730221     2.48581573
C      1.85825712    -2.89363888     3.52557683
H      0.91663973     2.05980461     0.06143933
H     -0.62271151     2.00241452    -0.80706513
H     -0.59878674     1.92575189     0.96024270
H     -0.99085413    -0.35698719    -0.04863698
H      0.50807990    -0.21591286    -0.95009878
H      1.80698808    -0.13731346     1.19634989
H      0.31066261    -0.16644343     2.11085011
H     -0.22032351    -2.42383983     1.15869009
H      2.62812336    -2.31119185     0.02383114
H      1.62172975    -3.76406577     0.10882888
H      1.12875510    -2.41114237    -0.92104881
H      2.27186419    -3.22345401     4.44602220
      18
Molecule       1540 -1717.54236242   CCCC(C)C#N
C      0.04730029     1.59980243     0.04344279
C     -0.01334829     0.07008793    -0.00491801
C      0.64626685    -0.49743256    -1.26666416
C      0.68711464    -2.04460223    -1.31213449
C     -0.70540600    -2.70048527    -1.39919851
C      1.51840358    -2.48495801    -2.43858404
N      2.16703912    -2.82292875    -3.33377232
H      1.08306273     1.95582481     0.02924560
H     -0.46648795     2.04314341    -0.81643754
H     -0.42680066     1.98639638     0.95045663
H      0.48384771    -0.34557542     0.88173961
H     -1.05980271    -0.25103266     0.05099391
H      0.12478062    -0.13201729    -2.16017994
H      1.67366447    -0.12184734    -1.33542531
H      1.18276475    -2.40040019    -0.39873586
H     -0.61987931    -3.78799119    -1.46219868
H     -1.29794427    -2.45592792    -0.51480128
H     -1.24237931    -2.34910784    -2.28516427
      17
Molecule       1541 -1594.84292590   CCCC(N)C#N
C     -0.01658152     1.57228322     0.04169046
C      0.01941349     0.04215959     0.01466529
C      0.69018140    -0.50513531    -1.24903354
C      0.69253756    -2.04547842    -1.30949632
N     -0.67498506    -2.56896468    -1.37118977
C      1.53679838    -2.51350822    -2.43194935
N      2.15939331    -2.89584026    -3.32849955
H      0.99239014     1.99735016    -0.00123487
H     -0.57884482     1.97085212    -0.81003218
H     -0.49378918     1.93946996     0.95520859
H      0.55958800    -0.32887930     0.89585956
H     -0.99479763    -0.36254083     0.08418544
H      0.18210759    -0.12266833    -2.14437132
H      1.72624156    -0.15317367    -1.31102906
H      1.14648542    -2.42675878    -0.38620684
H     -1.09986888    -2.30821242    -2.25725747
H     -0.66377100    -3.58411051    -1.34581209
      17
Molecule       1542 -1611.69092764   CCCC(O)C#C
C     -0.03137458     1.57348758    -0.02700919
C      0.01421840     0.04359472    -0.00857405
C      0.70051199    -0.51493406     1.24116103
C      0.79161062    -2.05326463     1.23468772
O      1.48821499    -2.54565233     0.09067219
C      1.38346815    -2.55606075     2.47841886
C      1.91255350    -2.94202876     3.48681527
H      0.97749169     2.00071614    -0.00539030
H     -0.52972908     1.94477542    -0.92781000
H     -0.57368657     1.96710697     0.84001049
H     -1.00726189    -0.35572392    -0.06623628
H      0.53762171    -0.33031428    -0.89451545
H      1.71709336    -0.10821248     1.33103340
H      0.16320392    -0.20336350     2.14541207
H     -0.22216003    -2.46171766     1.13339484
H      2.42597486    -2.37049697     0.22843800
H      2.36425778    -3.29934103     4.37921460
      16
Molecule       1543 -1528.75551116   CCCC(O)C#N
C     -0.03933598     1.57091041     0.03746274
C     -0.01068780     0.04109331    -0.00286951
C      0.72897046    -0.50156776    -1.22962076
C      0.71370896    -2.03910629    -1.29206608
O     -0.59209372    -2.58710380    -1.33504605
C      1.52444905    -2.52109781    -2.43101569
N      2.13534545    -2.87931835    -3.34425312
H      0.97324166     1.98833707     0.06086777
H     -0.54550624     1.98186192    -0.84298384
H     -0.56916109     1.93171691     0.92395729
H      0.47158452    -0.34356536     0.90538842
H     -1.03080033    -0.35658725     0.00189682
H      0.27900676    -0.11001854    -2.15214926
H      1.77248715    -0.16394056    -1.22950969
H      1.15908201    -2.44052191    -0.37421837
H     -1.00761806    -2.30976733    -2.16007651
      17
Molecule       1544 -1589.64714750   CCNC(C)C#N
C      0.02877750     1.55804613     0.02887119
C     -0.12253542     0.04301398    -0.07466266
N      0.73521768    -0.48127839    -1.13513697
C      0.73992946    -1.93501124    -1.27416423
C     -0.56904741    -2.58169229    -1.77950969
C      1.85452350    -2.31927569    -2.15984782
N      2.70558311    -2.63105455    -2.87614837
H      1.07252657     1.82951994     0.20764434
H     -0.29544828     2.04952381    -0.89553728
H     -0.58396330     1.95184808     0.84492890
H      0.19456197    -0.42556149     0.86605025
H     -1.18967531    -0.20855174    -0.20476417
H      0.50337446    -0.05081713    -2.02537971
H      0.96964742    -2.34704206    -0.28230438
H     -0.82178242    -2.20530161    -2.77535009
H     -0.46882948    -3.66901877    -1.84060517
H     -1.39086054    -2.34990322    -1.09773382
      17
Molecule       1545 -1606.73548536   CCOC(C)C#C
C     -0.03420179     1.51534720     0.07428193
C      0.09531911     0.00495496    -0.02962863
O      0.67199459    -0.46910158     1.17422901
C      0.77594224    -1.88542549     1.26207319
C      2.00711278    -2.42045932     0.51212117
C      0.82629656    -2.24718229     2.67980557
C      0.88372048    -2.57579856     3.83365325
H      0.94816795     1.97480557     0.21490604
H     -0.48139538     1.92266454    -0.83747561
H     -0.66420467     1.78751559     0.92551093
H     -0.89365707    -0.45935383    -0.18166992
H      0.71533180    -0.26322555    -0.89954984
H     -0.12952791    -2.34033319     0.82521113
H      2.91439073    -1.97211337     0.92411507
H      2.07275510    -3.50691633     0.61647977
H      1.94471504    -2.18070505    -0.55286154
H      0.92527858    -2.85644754     4.85700194
      16
Molecule       1546 -1523.99585183   CCOC(C)C#N
C      0.06321065     1.51118365    -0.01924949
C     -0.03052978    -0.00405561    -0.04241144
O      0.68494168    -0.46930593    -1.17958296
C      0.73387870    -1.87665219    -1.30243196
C     -0.50567576    -2.45633888    -2.00005092
C      1.95519390    -2.20741567    -2.05998936
N      2.90037143    -2.49982385    -2.65545824
H      1.10762417     1.82920273     0.03693125
H     -0.37760715     1.93653828    -0.92488023
H     -0.47153119     1.90900206     0.84816068
H      0.40505274    -0.43641915     0.87292528
H     -1.08325880    -0.32216329    -0.08675426
H      0.84116929    -2.33887126    -0.30754068
H     -0.41410814    -3.54054744    -2.10774107
H     -1.40042952    -2.24254169    -1.41025981
H     -0.61809917    -2.00983270    -2.99052135
      15
Molecule       1547 -1401.86556641   CNCC(O)C#N
C     -0.20353413     1.39939123    -0.09131850
N      0.00215252    -0.04728549    -0.06685998
C      0.90373538    -0.54288851    -1.10042812
C      0.69781053    -2.07080091    -1.20913846
O     -0.66949732    -2.37244923    -1.34275087
C      1.43793709    -2.60682328    -2.36161498
N      2.05519625    -3.00636923    -3.25213736
H      0.72649859     1.98306423    -0.00063710
H     -0.68683268     1.68055289    -1.03224620
H     -0.86999814     1.68377528     0.72734846
H      0.34569894    -0.32502188     0.84776652
H      0.61197333    -0.08732825    -2.05237516
H      1.96687228    -0.31216528    -0.93014591
H      1.12071723    -2.54756717    -0.30648146
H     -1.10610268    -1.67300091    -0.82643883
      17
Molecule       1548 -1606.20398484   COCC(C)C#C
C     -0.03094678     1.38341492     0.00942304
O     -0.00657799    -0.02378413    -0.01088874
C      0.64665702    -0.54640770    -1.14503774
C      0.58073087    -2.08108572    -1.07074681
C     -0.87387027    -2.58892274    -1.09061411
C      1.37209812    -2.66386639    -2.15158967
C      2.01046157    -3.12821284    -3.05835589
H      0.98477515     1.80935522     0.02049883
H     -0.56505099     1.79536395    -0.86132667
H     -0.55159432     1.68857848     0.92029618
H      0.16344621    -0.19657940    -2.07293793
H      1.69740591    -0.21715088    -1.17630506
H      1.03337570    -2.36768553    -0.11195232
H     -1.35320689    -2.34035084    -2.04264097
H     -0.90662793    -3.67423475    -0.96757797
H     -1.43768067    -2.11973748    -0.28192423
H      2.57978736    -3.54809821    -3.85014851
      16
Molecule       1549 -1524.31274412   COCC(C)C#N
C     -0.02610369     1.37857549     0.02073077
O      0.00585778    -0.03088552    -0.01775002
C      0.63926051    -0.53496384    -1.16730349
C      0.57099019    -2.07066690    -1.09201256
C     -0.87828939    -2.59121034    -1.10112946
C      1.35193325    -2.65020848    -2.18779357
N      1.96103448    -3.09838798    -3.06177002
H      0.98740152     1.80798334     0.02014992
H     -0.57836378     1.79587690    -0.83512247
H     -0.53256103     1.66618377     0.94461582
H      0.13832412    -0.18262862    -2.08438535
H      1.68916908    -0.20553705    -1.21627800
H      1.05032545    -2.36783648    -0.15109388
H     -1.37241369    -2.34028861    -2.04425690
H     -0.90402055    -3.67638961    -0.97897130
H     -1.42834231    -2.12495080    -0.28227414
      15
Molecule       1550 -1399.68999108   COCC(N)C#N
C      0.67277116     1.33547523    -0.09038493
O      0.75216263    -0.07054553    -0.16125789
C     -0.18139148    -0.63357423    -1.04282500
C      0.07349610    -2.14510670    -1.10306805
N     -0.96486842    -2.78377824    -1.91249974
C      1.44567055    -2.42684823    -1.57847640
N      2.48616146    -2.69172469    -2.00720403
H      0.85841416     1.80139575    -1.07011792
H     -0.31183642     1.66966439     0.27151026
H      1.44049900     1.66741978     0.61152588
H     -1.21652265    -0.47890780    -0.70264635
H     -0.09026743    -0.19895017    -2.05306858
H     -0.00601496    -2.52777004    -0.07980264
H     -0.84050768    -2.53666103    -2.89062550
H     -0.87117587    -3.79325874    -1.86121383
      15
Molecule       1551 -1416.12007151   COCC(O)C#C
C      0.65708888     1.30163634    -0.04222673
O      0.74996397    -0.09654957    -0.18008853
C     -0.16753463    -0.62095924    -1.10464039
C      0.05456476    -2.13877142    -1.20688416
O     -0.99435965    -2.73360267    -1.96470679
C      1.37384772    -2.46389782    -1.74973621
C      2.43041749    -2.72889151    -2.25788983
H      0.86209534     1.81892163    -0.99263735
H     -0.33930401     1.61225575     0.30982495
H      1.40350767     1.60676501     0.69479913
H     -1.20799929    -0.45258802    -0.78437452
H     -0.04107828    -0.16119435    -2.09982751
H     -0.03391616    -2.55333110    -0.19606068
H     -0.77409302    -2.62882019    -2.89663053
H      3.37271582    -2.96935393    -2.68489832
      14
Molecule       1552 -1332.86399769   COCC(O)C#N
C     -0.25081868     1.32361799     0.60422398
O     -0.20194220    -0.08441065     0.68666528
C      1.05914270    -0.61490969     0.38658538
C      0.99491021    -2.13406435     0.60568791
O      2.17498477    -2.77662695     0.16847380
C      0.69603292    -2.45146420     2.01641415
N      0.52266090    -2.70656986     3.12978216
H     -0.01577209     1.67880398    -0.41069809
H     -1.26803381     1.62620406     0.86043522
H      0.45125596     1.79396165     1.30897824
H      1.34381144    -0.43954756    -0.66277775
H      1.84473401    -0.17965081     1.02819869
H      0.18294204    -2.53142757    -0.01161580
H      2.88865284    -2.55304317     0.77702682
      15
Molecule       1553 -1404.98930855   NC(CCO)C#N
N      0.00680697     1.49866978     0.04918858
C     -0.01558049     0.03392636    -0.01276175
C     -1.44860146    -0.50048632     0.14875399
C     -2.06580617    -0.12438045     1.49176347
O     -3.34853907    -0.72838946     1.53963093
C      0.59246891    -0.49949665    -1.25249258
N      1.07550081    -0.86974175    -2.23573545
H      0.96228510     1.83740868    -0.01241031
H     -0.48615270     1.88088665    -0.75374330
H      0.59065421    -0.33593694     0.82385826
H     -2.07809376    -0.11524564    -0.66170435
H     -1.44161090    -1.59050886     0.05155767
H     -1.41998858    -0.48908392     2.30844730
H     -2.12296976     0.96768611     1.58352063
H     -3.79090295    -0.43129583     2.33986911
      15
Molecule       1554 -1422.00862036   OCCC(O)C#C
O     -0.06509939     1.45208012    -0.03011342
C      0.02999448     0.03683705     0.03056560
C     -1.38722012    -0.51951771    -0.02830547
C     -1.41422843    -2.05670550     0.02632299
O     -0.77024234    -2.56384600     1.19554903
C     -2.78281864    -2.56686954    -0.09669274
C     -3.91568740    -2.96503275    -0.15347108
H      0.81979222     1.81529666     0.06726158
H      0.61823495    -0.36107199    -0.81357032
H      0.51736329    -0.30015138     0.95543382
H     -1.97196785    -0.11511825     0.80640007
H     -1.87379454    -0.18226018    -0.94982460
H     -0.81470916    -2.44933297    -0.80524197
H     -1.36035836    -2.40350886     1.94073598
H     -4.91093330    -3.33049600    -0.21767702
      14
Molecule       1555 -1338.73874134   OCCC(O)C#N
O     -0.07061726     1.44709665    -0.03724734
C      0.03343578     0.03499865     0.01449082
C     -1.38642752    -0.52005007    -0.02426021
C     -1.40661730    -2.05478702     0.03170818
O     -0.78898613    -2.58229283     1.19364647
C     -2.78849702    -2.56100627    -0.10744872
N     -3.87535902    -2.94566505    -0.18413638
H      0.81322439     1.81802578     0.03937381
H      0.60633254    -0.35935453    -0.84149702
H      0.53737483    -0.30579228     0.92944099
H     -1.95996769    -0.11409440     0.81747709
H     -1.88526386    -0.18334019    -0.93924566
H     -0.82258855    -2.45672563    -0.80477677
H     -1.30717602    -2.30936551     1.96011566
      17
Molecule       1556 -1584.03721285   CC(CCO)C=O
C     -0.09062545     1.56275301    -0.06914355
C      0.01109294     0.02696449    -0.00976989
C      0.79550100    -0.48452927     1.21596031
C      2.27165077    -0.10049669     1.21736795
O      2.86374344    -0.72017656     2.34829064
C     -1.39035344    -0.55199084     0.04144777
O     -1.87104340    -1.28870634    -0.77939739
H      0.89682985     2.02425428    -0.14753952
H     -0.67593626     1.88281604    -0.93656318
H     -0.57463620     1.95931273     0.83069665
H      0.47326241    -0.35144541    -0.92849628
H      0.33506782    -0.11212524     2.13985050
H      0.74021811    -1.57861974     1.25631914
H      2.74239872    -0.44160846     0.28064634
H      2.38673410     0.99296563     1.26270392
H      3.79212327    -0.47127519     2.37728315
H     -1.97658027    -0.23090211     0.93700344
      19
Molecule       1557 -1773.76972088   CCCC(C)C=O
C     -0.04292812     1.59554683    -0.06387478
C      0.00680363     0.06792234     0.03460645
C     -1.39056674    -0.56503865     0.03518007
C     -1.39601244    -2.11101056     0.04112022
C     -0.78795787    -2.71320696     1.31948546
C     -2.82991735    -2.58352015    -0.09570178
O     -3.28630271    -3.16930202    -1.04300932
H      0.96313811     2.02604239    -0.06496360
H     -0.54481092     1.91753676    -0.98287332
H     -0.58989012     2.02959770     0.78046439
H      0.58454508    -0.33639821    -0.80664934
H      0.54863556    -0.21685264     0.94380595
H     -1.95738507    -0.19798090     0.90274372
H     -1.93339126    -0.21804201    -0.85374914
H     -0.85673772    -2.47777253    -0.83954636
H     -1.33407766    -2.37947859     2.20951733
H     -0.82216888    -3.80677035     1.29396314
H      0.25698992    -2.41697653     1.43819640
H     -3.47193000    -2.33109329     0.78410285
      17
Molecule       1558 -1591.15693528   CCCC(O)C=O
C     -0.02561271     1.59437449    -0.00902380
C     -0.00751729     0.06465798     0.02755430
C     -1.41164837    -0.54715407    -0.01291351
C     -1.38233643    -2.08339608     0.08563576
O     -0.79026692    -2.51361027     1.28158923
C     -2.78082602    -2.64874158    -0.04043749
O     -3.26578493    -3.35124655     0.81396594
H      0.98923993     2.00267517     0.02015438
H     -0.50854350     1.96732235    -0.91941027
H     -0.57324527     2.00433729     0.84679529
H      0.57563660    -0.31998658    -0.81980649
H      0.49701906    -0.28481128     0.93411724
H     -2.01106139    -0.15919389     0.82076631
H     -1.92224605    -0.25593390    -0.94130281
H     -0.81283963    -2.46908021    -0.78197695
H     -1.45604698    -3.06963796     1.71640665
H     -3.34020254    -2.37808128    -0.95964679
      18
Molecule       1559 -1666.98580703   CCCN(C)C=O
C     -0.03227827     1.56255352     0.06510845
C      0.00103956     0.03347602     0.12963838
C     -1.38954274    -0.58176184    -0.08453402
N     -1.41526660    -2.03337562    -0.03901212
C     -1.24230256    -2.70280947     1.23853452
C     -1.62162976    -2.77501985    -1.16478622
O     -1.65397306    -3.98678937    -1.22090817
H      0.96423010     1.98594664     0.21895656
H     -0.39582667     1.91221015    -0.90756934
H     -0.69272620     1.97900888     0.83379278
H      0.68220400    -0.36427059    -0.63210890
H      0.39938217    -0.28487875     1.09999899
H     -2.08642056    -0.18846420     0.66970220
H     -1.77663971    -0.27129548    -1.06182253
H     -1.97078879    -2.32915096     1.96825321
H     -1.39969462    -3.76935941     1.07708407
H     -0.23620647    -2.54863302     1.64440965
H     -1.76512553    -2.13023622    -2.05468558
      17
Molecule       1560 -1584.55867322   CCOC(C)C=O
C     -0.11261406     1.57026606     0.04297226
C     -0.03308845     0.06165007     0.20409924
O     -1.31723052    -0.48035246    -0.05156253
C     -1.38034633    -1.89044257    -0.09126645
C     -1.31422540    -2.56978233     1.27706659
C     -2.67428732    -2.22413329    -0.82952749
O     -3.23522823    -3.28604643    -0.76943238
H      0.86392908     2.02488171     0.23416163
H     -0.42763551     1.83258958    -0.97085583
H     -0.83542434     1.99284518     0.74651046
H      0.69923059    -0.36707077    -0.50063357
H      0.30424411    -0.19613218     1.21933360
H     -0.56439006    -2.28135485    -0.73048117
H     -1.55528345    -3.62917810     1.16156858
H     -0.32097432    -2.48141623     1.72365660
H     -2.04561131    -2.11879481     1.95399641
H     -3.04885183    -1.38364037    -1.45382319
      16
Molecule       1561 -1478.57922651   CN(CCO)C=O
C     -0.19490635     1.38519764     0.02623953
N     -0.03736942    -0.05948042    -0.03625842
C      0.01009293    -0.81677732     1.20382068
C     -1.37250118    -0.99725266     1.84260192
O     -2.25179350    -1.72162515     1.00766240
C      0.16130386    -0.66486451    -1.24713011
O      0.15551614    -0.10649199    -2.32345208
H      0.61689211     1.83657738     0.60964667
H     -0.16450568     1.76543873    -0.99485798
H     -1.14748244     1.66730102     0.48757536
H      0.42151235    -1.80664856     0.98220402
H      0.68849442    -0.32178281     1.91224545
H     -1.26486036    -1.57984396     2.76332663
H     -1.79262913    -0.01869051     2.12391772
H     -2.35366957    -1.22197371     0.19011077
H      0.32776323    -1.75338889    -1.13431179
      17
Molecule       1562 -1581.75872597   COCC(C)C=O
C      0.12305292     1.34000341     0.00719627
O     -0.04136315    -0.05753050    -0.02939431
C      0.74453288    -0.67492279    -1.02663281
C      0.47211520    -2.17490908    -0.98250413
C     -0.99685912    -2.52566985    -1.28265758
C      1.39003106    -2.93616893    -1.91369266
O      2.23359930    -2.43972841    -2.61709894
H      1.16680758     1.62281070     0.21608637
H     -0.17462422     1.81140870    -0.94275797
H     -0.51418887     1.72413406     0.80745888
H      0.49734807    -0.27475350    -2.02394729
H      1.81465312    -0.47778918    -0.86140014
H      0.69844684    -2.53661023     0.03288868
H     -1.17291627    -3.60341220    -1.20829901
H     -1.64759096    -2.01624979    -0.57010331
H     -1.27612883    -2.20424891    -2.29192835
H      1.22307505    -4.03894113    -1.91381770
      15
Molecule       1563 -1396.51604819   COCC(O)C=O
C      0.62347632     1.32040927    -0.00792520
O      0.70608694    -0.08022605    -0.14808307
C     -0.20670339    -0.59630625    -1.08795628
C     -0.02035577    -2.12112750    -1.14006972
O     -1.00695974    -2.69841155    -1.94606979
C      1.36231757    -2.47617512    -1.65161100
O      1.50703359    -3.19176606    -2.61506709
H      0.84868835     1.83774299    -0.95314626
H     -0.37663195     1.63482099     0.32739607
H      1.35914281     1.61684384     0.74308321
H     -1.24822079    -0.38285537    -0.80244814
H     -0.04274053    -0.16540644    -2.08953688
H     -0.08151585    -2.49084123    -0.10128100
H     -0.52463389    -3.20375218    -2.62042479
H      2.21769297    -2.04255038    -1.10254185
      15
Molecule       1564 -1401.66413587   OCCC(O)C=O
O     -0.10473024     1.47245868    -0.07996089
C      0.01324486     0.06483105     0.05295175
C     -1.39209590    -0.52021882    -0.01491207
C     -1.37828136    -2.05346135     0.08567769
O     -0.80291336    -2.48979402     1.28799714
C     -2.78268921    -2.60320941    -0.05445218
O     -3.27507770    -3.31190812     0.78981588
H      0.75913173     1.86241319     0.08151008
H      0.62968381    -0.36388529    -0.75543709
H      0.47635869    -0.21833479     1.00758875
H     -1.99201703    -0.10659129     0.80325497
H     -1.86020989    -0.21390947    -0.95862242
H     -0.80599763    -2.44934273    -0.77584606
H     -1.47453631    -3.04819643     1.71114753
H     -3.33423264    -2.31788826    -0.97347459
      19
Molecule       1565 -1703.72334889   CC(CO)CCO
C     -0.06315603     1.59176353    -0.07915495
C      0.01935855     0.06034201    -0.00829768
C      0.72305844    -0.50025040    -1.24607264
O     -0.02906055    -0.14024969    -2.39652655
C      0.72063305    -0.44809203     1.26096145
C     -0.01082480    -0.12162837     2.55771607
O      0.69555392    -0.75234709     3.61750554
H      0.93496733     2.03848271     0.01153386
H     -0.48686965     1.90265966    -1.03656249
H     -0.68645549     2.00460605     0.71915926
H     -1.00384644    -0.34164358    -0.02597566
H      1.74824227    -0.09647628    -1.29961256
H      0.80543690    -1.59527854    -1.15751691
H      0.45473510    -0.42893937    -3.17526066
H      0.82958310    -1.53877374     1.21371336
H      1.73645086    -0.03576349     1.32074932
H     -0.05760609     0.96688655     2.71126945
H     -1.04935699    -0.48828344     2.49819129
H      0.26569944    -0.51813121     4.44503340
      21
Molecule       1566 -1891.62290176   CCC(C)CCO
C      0.09838078     1.52611681     0.08651333
C     -0.03730578     0.00302890    -0.00656543
C     -1.48602875    -0.52033792    -0.06643999
C     -2.20912559    -0.05805447    -1.34119232
C     -1.49249501    -2.05259603     0.07663007
C     -2.87250729    -2.67873624     0.24269719
O     -2.68532543    -4.06334891     0.50547208
H      1.14739288     1.81696207     0.20140220
H     -0.28271467     2.03132793    -0.80621185
H     -0.45019657     1.91948083     0.95012012
H      0.50992577    -0.36177511    -0.88697247
H      0.45707798    -0.44830533     0.86299489
H     -2.02271144    -0.10067218     0.79874818
H     -1.71974262    -0.46675680    -2.23394670
H     -3.25357962    -0.38296070    -1.35818666
H     -2.21015892     1.03175650    -1.43229862
H     -1.00124130    -2.51098230    -0.79187311
H     -0.89928118    -2.33886913     0.95357747
H     -3.40477971    -2.18544788     1.07371921
H     -3.47850326    -2.53259117    -0.66409024
H     -3.55143153    -4.47627480     0.56724067
      21
Molecule       1567 -1888.61399386   CCC(C)COC
C     -0.03475867     1.53810352    -0.06985472
C      0.02187536     0.01028683     0.02783997
C      0.72101690    -0.52207739     1.29135851
C     -0.00819769    -0.14030440     2.58637676
C      0.88641383    -2.03918734     1.19174582
O      1.65494490    -2.49897939     2.28368536
C      1.82540269    -3.89405786     2.28748357
H      0.96974675     1.97372960    -0.02381631
H     -0.48956712     1.85210920    -1.01458520
H     -0.62444975     1.97761287     0.74008635
H     -0.99829072    -0.39604528    -0.01649205
H      0.54289016    -0.38137541    -0.85571747
H      1.73448492    -0.09763788     1.32754164
H     -1.04941545    -0.48619765     2.56250474
H      0.48079589    -0.60263499     3.44662954
H     -0.01987049     0.94203654     2.74163694
H     -0.10431231    -2.52992301     1.18931097
H      1.38098798    -2.30739412     0.24186528
H      0.86208031    -4.42526310     2.35411366
H      2.34534037    -4.24636308     1.38184654
H      2.42968430    -4.14984642     3.16159004
      19
Molecule       1568 -1707.93707498   CCC(O)CCO
C      0.00692080     1.54642705     0.09619000
C     -0.00850252     0.02035904    -0.01479450
C      0.71444984    -0.50244220    -1.26255534
O      2.07106656    -0.05238015    -1.30769788
C      0.62734816    -2.02668907    -1.38724011
C      1.27769637    -2.56284806    -2.65601798
O      1.15531102    -3.97875315    -2.64141637
H      1.03256371     1.92369995     0.07282183
H     -0.53348645     2.00665192    -0.73849075
H     -0.46478135     1.88186567     1.02462823
H      0.46318526    -0.42576648     0.87336511
H     -1.04168892    -0.34839378    -0.02575250
H      0.25612684    -0.04487330    -2.15029486
H      2.52340209    -0.42674111    -0.54266585
H      1.10947335    -2.49624370    -0.51820091
H     -0.42315038    -2.33994039    -1.36610822
H      0.77792581    -2.12888993    -3.53806874
H      2.32940791    -2.24659160    -2.69008469
H      1.60581250    -4.32471886    -3.41715119
      19
Molecule       1569 -1702.85299326   CCC(O)COC
C     -0.28082526     1.37726004    -0.34415952
C     -0.08267565    -0.12776750    -0.53672658
C      1.28709760    -0.48429130    -1.11793701
O      2.36052723    -0.05878549    -0.28302472
C      1.43097250    -1.98011919    -1.40889608
O      0.46624730    -2.36009226    -2.36374779
C      0.52779493    -3.72574832    -2.69736613
H      0.50878839     1.79613016     0.28592006
H     -0.25027102     1.90250326    -1.30509270
H     -1.24582144     1.59415669     0.12362831
H     -0.19591611    -0.64921498     0.42668463
H     -0.85068579    -0.54048854    -1.19877346
H      1.43055796     0.05750056    -2.06079529
H      2.21773923    -0.43883314     0.59130130
H      2.45105261    -2.17824715    -1.77467215
H      1.29973596    -2.55655545    -0.47318617
H      1.50483656    -3.99720471    -3.12732927
H      0.34988766    -4.36872623    -1.82056356
H     -0.25060787    -3.91787744    -3.43985054
      23
Molecule       1570 -2081.04416510   CCCC(C)CC
C     -0.05022426     1.61827564    -0.09014765
C      0.01815699     0.09278597     0.03075896
C     -1.36877297    -0.56009258     0.08039429
C     -1.37643251    -2.10083699     0.08650136
C     -0.72022750    -2.67241187     1.35218973
C     -2.81502929    -2.62236674    -0.09863736
C     -2.93456761    -4.13256238    -0.32780697
H      0.94943672     2.06291136    -0.12487567
H     -0.58117035     1.91998884    -1.00005294
H     -0.58089493     2.05945303     0.76114934
H      0.57903966    -0.31647895    -0.82046220
H      0.59194428    -0.16994023     0.92719470
H     -1.91008377    -0.19499833     0.96589565
H     -1.94593372    -0.21243729    -0.78761177
H     -0.78912893    -2.43845163    -0.78180777
H     -0.70062364    -3.76583124     1.33977971
H      0.31350503    -2.33267173     1.46176731
H     -1.27020253    -2.35956617     2.24869529
H     -3.41382780    -2.33579602     0.77740219
H     -3.26469722    -2.10084543    -0.95347894
H     -2.60006348    -4.71026409     0.53922785
H     -3.97321495    -4.41583011    -0.52623020
H     -2.33505254    -4.44975357    -1.18890105
      21
Molecule       1571 -1893.09190143   CCCC(C)CO
C      0.05706018     1.59011387     0.03879863
C     -0.01658704     0.06112441    -0.00672565
C      0.65441357    -0.52800355    -1.25358029
C      0.68644388    -2.06520761    -1.30576834
C     -0.71133586    -2.69161413    -1.39904367
C      1.56439167    -2.52995252    -2.46945625
O      1.69760124    -3.94341787    -2.40376151
H      1.09649388     1.93723160     0.03979970
H     -0.43768005     2.03663840    -0.83116260
H     -0.42734597     1.98745095     0.93632613
H      0.46129711    -0.35567951     0.88991430
H     -1.06674700    -0.25040644     0.03561137
H      0.14618522    -0.14606119    -2.15133248
H      1.68475705    -0.14862344    -1.30547553
H      1.16815773    -2.43109418    -0.38761224
H     -0.63390476    -3.77566599    -1.50739379
H     -1.31214335    -2.47918418    -0.51053184
H     -1.25335424    -2.30213706    -2.27030646
H      1.10462244    -2.21920199    -3.42309661
H      2.54965744    -2.04043878    -2.40556609
H      2.18480365    -4.23640187    -3.17876595
      21
Molecule       1572 -1890.79898183   CCCC(C)OC
C     -0.01669857     1.59861377    -0.03081767
C      0.00548446     0.06924368     0.02788018
C     -1.39546000    -0.55011953     0.01340451
C     -1.39336914    -2.07963637     0.02777547
C     -2.80897665    -2.65522965     0.13051298
O     -0.74036129    -2.50006846    -1.16686899
C     -0.26367160    -3.82344410    -1.15034171
H      0.99629918     2.01325171    -0.01876986
H     -0.50903624     1.95229137    -0.94370425
H     -0.55976012     2.02405095     0.82105657
H      0.57262010    -0.33081896    -0.81861508
H      0.53401827    -0.25510240     0.93473233
H     -1.97007971    -0.19454232     0.87832153
H     -1.93802529    -0.21778892    -0.88177278
H     -0.80228187    -2.42669383     0.89432594
H     -3.41504122    -2.32352401    -0.71871916
H     -2.80285198    -3.74900185     0.13968126
H     -3.29268801    -2.31986726     1.05350366
H      0.29059505    -3.97793384    -2.07997888
H      0.41553312    -4.00154395    -0.30124911
H     -1.07180354    -4.56833352    -1.10309622
      21
Molecule       1573 -1897.22279626   CCCC(O)CC
C      0.01190998     1.58723705    -0.04232957
C      0.00996564     0.05701615    -0.00875420
C      0.69317926    -0.51948353     1.23543392
C      0.75921217    -2.05177186     1.24670059
O      1.43864335    -2.55261574     0.09313846
C      1.37531854    -2.60187258     2.53960903
C      1.38931200    -4.13096634     2.60041371
H      1.03381809     1.98346225    -0.03559991
H     -0.48456625     1.96686678    -0.94092741
H     -0.50784823     2.00676688     0.82667375
H     -1.02411601    -0.31011460    -0.05139725
H      0.50804651    -0.34093986    -0.89926016
H      1.71785578    -0.12261353     1.31226593
H      0.17061914    -0.17928914     2.13964230
H     -0.26013223    -2.44971539     1.14598082
H      2.34576054    -2.22754817     0.13069091
H      2.40107057    -2.21385423     2.62970699
H      0.82195355    -2.19442281     3.39507775
H      0.37024847    -4.53348160     2.59895001
H      1.90827963    -4.54525166     1.73219694
H      1.88809736    -4.48849524     3.50628372
      19
Molecule       1574 -1710.18355887   CCCC(O)CO
C     -0.12014838     1.52468451     0.03718387
C      0.01573859     0.00066319     0.00323472
C      0.75343833    -0.50861753    -1.24030569
C      0.84574362    -2.03156724    -1.31929022
O     -0.44754677    -2.65480202    -1.34444318
C      1.65075579    -2.52824585    -2.52289058
O      1.64905518    -3.93722861    -2.58698593
H      0.86104939     2.01258760     0.02828193
H     -0.67832591     1.89357293    -0.83083569
H     -0.64812293     1.85677704     0.93636372
H      0.54869718    -0.34222747     0.89951698
H     -0.97431365    -0.46662008     0.04432536
H      0.25302262    -0.13527247    -2.14759477
H      1.76999796    -0.09336703    -1.26679109
H      1.31225265    -2.42597334    -0.40812815
H     -0.95214088    -2.24425610    -2.05739020
H      1.23062658    -2.08130199    -3.44402555
H      2.69343776    -2.19946480    -2.44835547
H      0.75213136    -4.19854907    -2.33902482
      21
Molecule       1575 -1894.13419466   CCOC(C)CC
C     -0.05059066     1.49910216    -0.07202241
C     -0.00350763    -0.00517232     0.14342557
O     -1.30429967    -0.52165954    -0.04799319
C     -1.41500560    -1.94011583     0.00171307
C     -1.39170018    -2.45820945     1.44296227
C     -2.71454951    -2.30811680    -0.71812072
C     -2.73196656    -1.89357362    -2.19084343
H      0.94239313     1.93687675     0.06844257
H     -0.39453380     1.73164951    -1.08393157
H     -0.73919644     1.96588852     0.63812779
H      0.69856131    -0.47484935    -0.56647016
H      0.36824092    -0.22796241     1.15625218
H     -0.56685500    -2.38144281    -0.55179778
H     -2.22846336    -2.03722789     2.00968208
H     -1.47612498    -3.54961762     1.46038583
H     -0.46314885    -2.19038990     1.95512184
H     -2.86495072    -3.39055087    -0.62707454
H     -3.54501582    -1.82872407    -0.18458828
H     -3.68918118    -2.14065663    -2.65999981
H     -2.56946604    -0.81729314    -2.28560164
H     -1.94336847    -2.40435658    -2.75537654
      19
Molecule       1576 -1706.62432517   CCOC(C)CO
C      0.13854589     1.49816345    -0.11498125
C     -0.09826915    -0.00202190    -0.17721076
O      0.75304197    -0.54492582    -1.16782946
C      0.77029695    -1.96743979    -1.27287664
C     -0.50007833    -2.51971949    -1.92290073
C      2.02250773    -2.26802901    -2.10132439
O      1.97420596    -1.63193376    -3.36407785
H      1.18086949     1.71312920     0.13700921
H     -0.08309769     1.96168529    -1.08073720
H     -0.50511582     1.95449558     0.64295565
H      0.11815860    -0.46848703     0.79822396
H     -1.15440532    -0.20863720    -0.40756513
H      0.89764466    -2.40547745    -0.26852053
H     -0.58242565    -2.15083443    -2.94816255
H     -0.46135521    -3.61349176    -1.95175028
H     -1.39838338    -2.23500252    -1.36881484
H      2.90738995    -1.95111583    -1.52806011
H      2.10387306    -3.34430560    -2.28547380
H      1.76926168    -0.70767292    -3.17740723
      19
Molecule       1577 -1701.66574534   COC(C)CCO
C     -0.00832636     1.40504121    -0.11814924
O     -0.02674039     0.02330463     0.15105657
C     -1.30731238    -0.59386144     0.04733539
C     -1.72848053    -0.79246805    -1.41149733
C     -1.21378895    -1.92005907     0.80216219
C     -0.91778602    -1.75160508     2.29375473
O     -0.87818580    -2.99214324     2.98544960
H      1.00283644     1.76081973     0.09609865
H     -0.24128619     1.63813466    -1.16731960
H     -0.71818000     1.95373274     0.52102158
H     -2.05168744     0.05078364     0.54842018
H     -1.00340459    -1.42619400    -1.93213768
H     -2.71023310    -1.27346923    -1.46366990
H     -1.79789872     0.15914752    -1.94612039
H     -2.15210891    -2.47349125     0.68557430
H     -0.42209476    -2.52440128     0.33802220
H      0.01292898    -1.18400103     2.42387523
H     -1.72042723    -1.17626318     2.76984072
H     -0.12034804    -3.48492864     2.65527098
      19
Molecule       1578 -1699.75686154   COCC(C)CO
C     -0.02160643     1.36975795     0.00567135
O     -0.00413404    -0.03588486     0.01274410
C     -1.29641193    -0.60274283     0.01751267
C     -1.16907893    -2.12493794     0.05543081
C     -0.45433181    -2.60406961     1.32359439
C     -2.54701173    -2.76957768    -0.09611701
O     -2.37012517    -4.17456843    -0.20198700
H      1.01651418     1.71127603     0.00187136
H     -0.52975551     1.76898892    -0.88705580
H     -0.52673043     1.77844612     0.89577940
H     -1.86593673    -0.24419955     0.89469861
H     -1.85323017    -0.28340311    -0.88125926
H     -0.57514538    -2.42374073    -0.81812102
H     -1.02027653    -2.31694061     2.21912417
H     -0.35836548    -3.69169756     1.31996548
H      0.53912586    -2.15660579     1.39567875
H     -3.17335599    -2.51399760     0.77542702
H     -3.05023417    -2.36857123    -0.99120209
H     -3.23848680    -4.58564597    -0.23213219
      19
Molecule       1579 -1696.30053938   COCC(C)OC
C     -0.24915470     1.53427644     0.59439334
O     -0.31757050     0.15416197     0.85799213
C      0.76610554    -0.56380855     0.31255718
C      0.58206977    -2.04472040     0.63992953
C     -0.69382372    -2.61456008     0.01999794
O      1.75967236    -2.67642878     0.15947454
C      1.99017415    -3.96488002     0.67726734
H     -0.26057097     1.74498439    -0.48685989
H     -1.12411555     2.00014346     1.05444802
H      0.66024427     1.98690418     1.02051843
H      0.81718200    -0.43200565    -0.78166954
H      1.72348455    -0.21756424     0.73257118
H      0.53015758    -2.14412769     1.73714874
H     -0.86607208    -3.65088949     0.32354783
H     -1.55226071    -2.01769411     0.33732171
H     -0.62670108    -2.58067078    -1.07258740
H      1.23576472    -4.69527120     0.35077267
H      2.96646093    -4.28971377     0.30818094
H      2.01174426    -3.96215984     1.77869531
      17
Molecule       1580 -1517.33923139   COCC(O)CO
C      0.11743444     1.29462900    -0.12896745
O      0.07558070    -0.10702731     0.01194956
C      0.61675247    -0.56741962     1.23626038
C      0.61618523    -2.08823374     1.16654774
O      1.35224484    -2.52548052     0.02988366
C      1.27446679    -2.75089184     2.37171752
O      1.28481799    -4.15597770     2.23303864
H      1.14880427     1.67699961    -0.08439355
H     -0.31044570     1.53830148    -1.10427126
H     -0.47098439     1.79765663     0.65334649
H      1.64647083    -0.19452146     1.36259222
H      0.01524838    -0.21222976     2.08899570
H     -0.42668679    -2.43639789     1.09662502
H      1.02876028    -2.00849024    -0.71720269
H      2.29545779    -2.34996275     2.48566152
H      0.71489883    -2.51903348     3.28414851
H      1.61082403    -4.32728766     1.34106269
      17
Molecule       1581 -1520.79367101   OCCC(O)CO
O     -0.03122925     1.40443106     0.09275855
C      0.02527030    -0.01086528    -0.00192206
C     -1.40765052    -0.53003259    -0.00929309
C     -1.49612749    -2.05258633    -0.06191742
O     -0.85505042    -2.67424601     1.06281130
C     -2.93434546    -2.56807552    -0.15496504
O     -2.96685137    -3.97778610    -0.13992386
H      0.86962069     1.73908460     0.12484181
H      0.53732247    -0.33101046    -0.92405741
H      0.57199279    -0.45263969     0.84352765
H     -1.92229373    -0.15772838     0.88763579
H     -1.93721688    -0.10275148    -0.86917603
H     -0.94064895    -2.43441825    -0.92742922
H     -1.22703329    -2.27992826     1.86144906
H     -3.52275505    -2.14011842     0.67854125
H     -3.40099891    -2.23397382    -1.08820019
H     -2.30317148    -4.23883026     0.51231391
      11
Molecule       1582 -1189.66068927   CC(=O)C(=O)C#C
C      0.31287085     1.42089113     0.07966468
C      0.22321885    -0.08333120     0.08499471
O      0.07014508    -0.76289075     1.06946178
C      0.34235806    -0.75866912    -1.30376236
O      0.49640806    -0.09415604    -2.30541019
C      0.25771022    -2.20082849    -1.31049650
C      0.19029668    -3.40201538    -1.34361628
H      1.26427399     1.73879401    -0.35861975
H     -0.47139689     1.84154642    -0.55774328
H      0.21819613     1.79593116     1.09867369
H      0.12968019    -4.46334919    -1.36815945
      10
Molecule       1583 -1100.84550907   CC(=O)C(=O)C#N
C      0.37592036     1.40469426     0.06649157
C      0.13423572    -0.07835993     0.06291441
O     -0.08904107    -0.76221918     1.02966836
C      0.18293132    -0.75998850    -1.32171270
O      0.39889982    -0.16487082    -2.34500754
C     -0.05753119    -2.21345619    -1.30097627
N     -0.24033813    -3.35420841    -1.34066233
H      1.35583155     1.62564128    -0.36942725
H     -0.36250984     1.90609571    -0.56786033
H      0.31967581     1.78250791     1.08704643
      10
Molecule       1586 -1087.10430672   NC(=O)C(=O)C#C
N     -0.04980592     1.32468896     0.00828883
C      0.08831053    -0.01849143     0.00091544
O      1.12967289    -0.64067522    -0.01148184
C     -1.28398089    -0.73053097     0.01024628
O     -2.32010363    -0.09907751     0.02355864
C     -1.23274060    -2.17078885     0.00207582
C     -1.23131870    -3.37410780    -0.00443478
H      0.76623097     1.91232102     0.00394657
H     -0.97511434     1.72228284     0.01895679
H     -1.21944300    -4.43733069    -0.01068485
      11
Molecule       1587 -1159.30178116   CC(=O)C(=O)C=O
C      0.62294712     1.32825587    -0.18397228
C      0.13858331    -0.08653636    -0.01921482
O      0.04270274    -0.67982371     1.02712284
C     -0.36699066    -0.79788641    -1.28831831
O     -1.01877905    -0.22723066    -2.12952775
C     -0.05536414    -2.29121511    -1.46021577
O      0.90016203    -2.82150072    -0.96450190
H      1.55732863     1.32945719    -0.75853694
H     -0.10520940     1.90392615    -0.76307353
H      0.79241503     1.78200677     0.79277723
H     -0.74749001    -2.79691416    -2.16642810
      10
Molecule       1589 -1056.36952043   NC(=O)C(=O)C=O
N     -0.02574098     1.33370265     0.00829072
C      0.07468298    -0.01074050     0.00067484
O      1.10486619    -0.66077622    -0.01208171
C     -1.29499551    -0.71016911     0.01014578
O     -2.33071824    -0.09414570     0.02313771
C     -1.26580222    -2.25627192     0.00217367
O     -2.29080318    -2.88234092     0.00878315
H      0.80523913     1.90117599     0.00366730
H     -0.93882213     1.75894601     0.01931019
H     -0.26496117    -2.71891404    -0.00960215
      13
Molecule       1590 -1311.67990552   CC(=O)C(O)C#C
C     -0.08274581     1.42878026    -0.01637613
C      0.04220278    -0.07011595     0.04432841
O      0.19084449    -0.69331251     1.06965500
C     -0.00485359    -0.86678353    -1.28840524
O      0.24817300    -2.22117234    -1.03947039
C     -1.29807920    -0.64467351    -1.94688861
C     -2.36148884    -0.45926933    -2.47526320
H      0.73599487     1.84494462    -0.61449666
H     -1.01575690     1.70658969    -0.51495102
H     -0.05134372     1.84642018     0.99015356
H      0.78915973    -0.45702194    -1.93503089
H      0.24329787    -2.29858903    -0.06975620
H     -3.29878063    -0.30849978    -2.95197966
      12
Molecule       1591 -1227.70031329   CC(=O)C(O)C#N
C     -0.07560989     1.44645810    -0.00181451
C      0.02298820    -0.05195252     0.04999516
O      0.12356677    -0.69833347     1.06437622
C      0.01410590    -0.84233599    -1.29364000
O      0.16977812    -2.20385262    -1.05532212
C     -1.23595523    -0.54524451    -2.02350877
N     -2.21321230    -0.28605299    -2.58299843
H      0.73327510     1.85620840    -0.61696319
H     -1.01759308     1.74213318    -0.47521553
H     -0.01957497     1.85716857     1.00628231
H      0.84726335    -0.46092267    -1.90554932
H      0.12791633    -2.29464471    -0.08654993
      15
Molecule       1592 -1498.53089007   CC(C#C)C(C)=O
C      0.50159532     1.73586213    -0.28943189
C      0.05381427     0.31318843     0.08115933
C      0.33108489    -0.65107269    -0.97996001
C      0.58410641    -1.43124033    -1.85921760
C      0.65969613    -0.14129706     1.43654965
C      0.39884542    -1.57245395     1.85646911
O      1.28061701     0.63385811     2.12076980
H      1.58079934     1.76552320    -0.45459570
H     -0.00117036     2.06410897    -1.20191373
H      0.26588804     2.42517112     0.52323517
H     -1.03527970     0.31730443     0.25110717
H      0.79871522    -2.12042335    -2.63818050
H     -0.66351795    -1.82041163     1.75990847
H      0.94122809    -2.25432882     1.19429786
H      0.72768505    -1.71722380     2.88593537
      14
Molecule       1593 -1394.91276149   CC(C#C)C(N)=O
C     -0.25024521     1.61687113     1.20445273
C     -0.19115168     0.42605002     0.22491053
C      0.75538190    -0.59728946     0.65608542
C      1.52900733    -1.44276501     1.02346099
C     -1.62883477    -0.09643319    -0.04121683
N     -1.79109716    -1.44102008     0.00238612
O     -2.52475882     0.68337576    -0.29711531
H      0.72368344     2.10720049     1.26857257
H     -0.99798751     2.32709806     0.84897283
H     -0.53286379     1.27881760     2.20513937
H      0.13862384     0.80976859    -0.75043745
H      2.22572152    -2.17737137     1.34464165
H     -1.03522697    -2.04981555     0.26650142
H     -2.71028073    -1.81703358    -0.16034096
      14
Molecule       1594 -1415.94625138   CC(C#N)C(C)=O
C     -0.87433636     1.64269835    -0.50853591
C     -0.14939643     0.30577666    -0.29077062
C     -1.07000754    -0.76137738     0.10193038
N     -1.80275832    -1.60636234     0.39473648
C      0.70714726    -0.10575581    -1.52584516
C      1.25368651    -1.51445470    -1.54427235
O      0.93299565     0.70263511    -2.38898088
H     -0.14924904     2.40157294    -0.80457509
H     -1.61520086     1.55268425    -1.30580603
H     -1.37973059     1.95715463     0.40689337
H      0.57506983     0.41458226     0.53087849
H      1.73881426    -1.75816750    -0.59291528
H      0.43297182    -2.22883010    -1.66859026
H      1.96159207    -1.62060018    -2.36639737
      13
Molecule       1595 -1312.28356963   CC(C#N)C(N)=O
C     -1.02810443     1.53113310    -0.75400188
C     -0.10659088     0.40083209    -0.25493253
C     -0.85868376    -0.69250530     0.35751319
N     -1.43482568    -1.58661472     0.81214346
C      0.83745425    -0.06719459    -1.39930999
N      0.98723954    -1.40459759    -1.54738790
O      1.40888568     0.76095889    -2.07654399
H     -0.40858835     2.28501151    -1.24084011
H     -1.75279730     1.14992870    -1.47778514
H     -1.57148321     1.98111228     0.07934310
H      0.56292701     0.80941388     0.51276831
H      0.46077978    -2.07010027    -1.00658416
H      1.59267256    -1.73370112    -2.28162160
      12
Molecule       1597 -1207.35771132   NC(=O)C(O)C#C
N     -0.08468225     1.25816096     0.03172607
C      0.02475816    -0.08129211    -0.10333471
O      1.04634728    -0.66829080    -0.40949700
C     -1.28435414    -0.90137096     0.07863867
O     -0.95798426    -2.26280394     0.09968184
C     -2.02169178    -0.48478226     1.27409509
C     -2.63300380    -0.10941535     2.23872909
H      0.75536477     1.81192063    -0.02123890
H     -0.89303864     1.65072025     0.48627096
H     -1.90889446    -0.67052081    -0.80307852
H     -0.01024834    -2.28188636    -0.12622910
H     -3.17658783     0.19875491     3.09795565
      11
Molecule       1598 -1123.40761203   NC(=O)C(O)C#N
N     -0.05325053     1.27858345    -0.02879773
C      0.03458546    -0.06569957    -0.07422667
O      1.05679489    -0.69798971    -0.25521738
C     -1.30229199    -0.85771595     0.05431653
O     -1.01968066    -2.21733107     0.13388899
C     -2.07456406    -0.38022021     1.21725578
N     -2.67765733     0.05390120     2.10239333
H      0.80072151     1.81327779    -0.05579566
H     -0.89015898     1.73298829     0.29912047
H     -1.90063690    -0.63049253    -0.84373296
H     -0.05084743    -2.26691372     0.02811750
      13
Molecule       1599 -1270.91187034   NC(C#C)C(N)=O
N     -0.18998689     1.57578744    -0.11006527
C      0.00879606     0.12890780    -0.01363791
C     -1.25050662    -0.57630960     0.20485630
C     -2.28193545    -1.17545106     0.35777007
C      0.82293657    -0.43570769    -1.22271653
N      0.68453842    -1.76177123    -1.46394021
O      1.58030477     0.29359096    -1.83203662
H      0.65472276     1.94542041    -0.54581023
H     -0.93755719     1.75460333    -0.77617285
H      0.65656115    -0.05936460     0.85722850
H     -3.19986742    -1.68784694     0.51109727
H     -0.06969904    -2.28011579    -1.04533061
H      1.18027609    -2.15904615    -2.24567244
      12
Molecule       1601 -1187.39098752   NC(C#N)C(N)=O
N     -0.22315479     1.55309324    -0.09763733
C      0.04392832     0.12301082     0.00306635
C     -1.18420584    -0.63326932     0.25828025
N     -2.12813257    -1.28180433     0.41567090
C      0.84007889    -0.43886939    -1.22256346
N      0.70681593    -1.76148019    -1.47273886
O      1.57467305     0.30912253    -1.83335102
H      0.62089767     1.96715564    -0.49153727
H     -0.94932715     1.70741403    -0.79303925
H      0.70491350    -0.04005976     0.86701737
H     -0.01179221    -2.31351887    -1.03419073
H      1.20649921    -2.15008711    -2.25682761
      15
Molecule       1602 -1496.18965224   CC(C)C(=O)C#C
C     -0.15864476     1.42162513     0.16546999
C      0.05681223    -0.09100176    -0.04790752
C      0.81348396    -0.39132984    -1.34248178
C      0.77385844    -0.68808400     1.15967015
O      1.88858139    -1.16087320     1.11044038
C      0.02859374    -0.65918623     2.41244104
C     -0.59705256    -0.64874121     3.44109384
H      0.80155308     1.94635687     0.20871966
H     -0.73398669     1.83794066    -0.66634280
H     -0.70206039     1.62404287     1.09213910
H     -0.93532264    -0.56359967    -0.07828356
H      1.80932289     0.05976054    -1.32327019
H      0.94439937    -1.46669002    -1.48715982
H      0.26737649     0.01125432    -2.20073657
H     -1.13513614    -0.64638862     4.35796511
      14
Molecule       1603 -1409.63350613   CC(C)C(=O)C#N
C      0.19254032     1.43623684     0.07912396
C     -0.07069757    -0.08150563    -0.02697530
C     -1.56166192    -0.42098905    -0.04650381
C      0.63007540    -0.64230973    -1.25032395
O      0.09009046    -1.16286784    -2.19270189
C      2.10960265    -0.51310291    -1.23523620
N      3.26205428    -0.41994339    -1.21206594
H      1.26174231     1.66475665     0.09204323
H     -0.26464735     1.96785129    -0.76142599
H     -0.24694171     1.82006693     1.00342829
H      0.41151447    -0.55961625     0.83864614
H     -2.05438908     0.04115951    -0.90634081
H     -1.72462964    -1.49940285    -0.11302524
H     -2.04027716    -0.05215824     0.86474941
      13
Molecule       1604 -1311.82046764   CC(O)C(=O)C#C
C     -0.04469454     1.56138819    -0.16043487
C      0.09022225     0.04813990     0.06139650
O      0.77391124    -0.22297119     1.25276516
C     -1.27413994    -0.64129295     0.09112086
O     -1.62072481    -1.27113749     1.07187601
C     -2.10531467    -0.52505813    -1.08498466
C     -2.77814791    -0.42717884    -2.07822803
H      0.95203640     2.00852410    -0.15559102
H     -0.52560027     1.78122957    -1.11722564
H     -0.62804776     2.01314852     0.64714606
H      0.63401013    -0.38270984    -0.79787218
H      0.17966380    -0.78592062     1.77470002
H     -3.38421860    -0.34873904    -2.94846514
      12
Molecule       1605 -1223.34790761   CC(O)C(=O)C#N
C     -0.05070359     1.57428318    -0.10226307
C      0.03502302     0.05819785     0.13049569
O      0.68519117    -0.22704450     1.33478308
C     -1.34156483    -0.58731727     0.12679494
O     -1.75658998    -1.23146286     1.06086888
C     -2.14971900    -0.40764494    -1.08867511
N     -2.76611992    -0.25965313    -2.05569427
H      0.96093243     1.98490975    -0.08269514
H     -0.50400720     1.80519432    -1.07009776
H     -0.63206184     2.04929746     0.69270084
H      0.57925853    -0.39252371    -0.71997877
H      0.09959685    -0.80959707     1.84132767
      14
Molecule       1606 -1349.49676367   CN(C)C(=N)C#N
C      0.00906327     1.44072318     0.00831786
N      0.10345159    -0.00922425    -0.01734884
C     -0.02104868    -0.69717044     1.25456522
C     -0.04429385    -0.63854875    -1.22123865
N     -0.22315927     0.00027619    -2.32133159
C      0.04789638    -2.09229378    -1.19872523
N      0.10635626    -3.24552722    -1.26861167
H      0.57501568     1.81658517     0.86512980
H      0.41956900     1.84494651    -0.91660655
H     -1.03222596     1.78028417     0.09689661
H     -1.01204376    -0.54256511     1.70439607
H      0.13514049    -1.76873483     1.12626434
H      0.73328368    -0.32001931     1.95302281
H     -0.23815449    -0.63570538    -3.11394044
      14
Molecule       1607 -1383.75940819   CN(C)C(=O)C#C
C     -0.07267789     1.43670415     0.03044168
N     -0.01058471    -0.01389970     0.01254155
C      0.01207081    -0.67811762     1.29992044
C      0.02111648    -0.65750903    -1.19506232
O      0.00054348    -0.08213743    -2.27154751
C      0.08298106    -2.11478271    -1.14814988
C      0.13433929    -3.31389216    -1.22913018
H      0.79700862     1.85188381     0.55478103
H     -0.08387053     1.79409935    -0.99786100
H     -0.97877205     1.77599889     0.54769641
H     -0.88952793    -0.43389884     1.87632929
H      0.05884858    -1.75764871     1.16363299
H      0.88439378    -0.35806022     1.88418563
H      0.17978406    -4.37287883    -1.30572995
      13
Molecule       1608 -1298.31771889   CN(C)C(=O)C#N
C     -0.09176245     1.43731073     0.04249970
N     -0.00084119    -0.01430771     0.00349072
C      0.03476624    -0.70255856     1.28188048
C      0.04303657    -0.63007115    -1.20722385
O      0.01350218    -0.07614555    -2.28884347
C      0.13490475    -2.10512309    -1.15858981
N      0.20710654    -3.25757050    -1.20970927
H      0.77049932     1.85683564     0.57345436
H     -0.11029666     1.81211658    -0.97939630
H     -1.00461678     1.74587852     0.56490636
H     -0.87210089    -0.48285341     1.85749707
H      0.10181764    -1.78021164     1.13415798
H      0.90173392    -0.37383735     1.86696113
      15
Molecule       1609 -1469.64851174   CC(C)C(=O)C=O
C      0.26139373     1.27680013     0.34693612
C     -0.00326809    -0.16582407    -0.14399597
C     -1.49020265    -0.52246562    -0.10442430
C      0.56421828    -0.31602117    -1.54110743
O     -0.08716100    -0.33823474    -2.56053793
C      2.09069496    -0.44845277    -1.68266568
O      2.85120641    -0.51667909    -0.75318150
H      1.32797458     1.51387010     0.34326243
H     -0.26252005     2.00295671    -0.28324907
H     -0.10693541     1.38872425     1.37060427
H      0.57254789    -0.83817687     0.50382029
H     -2.06238304     0.12757546    -0.77189437
H     -1.66193705    -1.55449114    -0.42311086
H     -1.88057523    -0.40717248     0.91088739
H      2.41442054    -0.49574992    -2.74442994
      13
Molecule       1610 -1283.80781744   CC(O)C(=O)C=O
C      0.26488766     1.33298057     0.38178299
C     -0.00019611    -0.11767745    -0.06284851
O     -1.36776068    -0.42496154     0.01358223
C      0.50225989    -0.35356331    -1.47493970
O     -0.25272860    -0.61920354    -2.38580095
C      2.00249880    -0.28466965    -1.77366111
O      2.84403808    -0.10364166    -0.93420404
H      1.33566880     1.54200404     0.42839112
H     -0.21742741     2.03766510    -0.30241127
H     -0.16930945     1.47090361     1.37454130
H      0.57036909    -0.78853873     0.59879472
H     -1.66022071    -0.60238034    -0.89281534
H      2.23001294    -0.44337328    -2.84828585
      15
Molecule       1611 -1406.03975940   CN(C)C(=N)C=O
C     -0.00378711     1.41786241    -0.11872831
N     -0.00296686    -0.03593002    -0.18843937
C      1.22644601    -0.65607211     0.28600859
C     -1.21992257    -0.66216169    -0.00445815
N     -2.29143015    -0.01022995     0.25079661
C     -1.27041255    -2.15447590    -0.28329245
O     -2.24280431    -2.81637370    -0.02553539
H      0.93184377     1.79078236    -0.54556474
H     -0.85198637     1.80643602    -0.68217192
H     -0.09326547     1.78330643     0.91447595
H      1.43335982    -0.40049156     1.33667691
H      1.17991157    -1.74316977     0.21304689
H      2.07040797    -0.31139223    -0.31983945
H     -3.07387861    -0.66797730     0.24953366
H     -0.39526582    -2.60037614    -0.79710332
      14
Molecule       1612 -1356.74638057   CN(C)C(=O)C=O
C      0.16615796     1.37822211     0.03785448
N      0.09840151    -0.07019719    -0.09893388
C      0.48807519    -0.82556137     1.08333055
C     -0.31097680    -0.58646875    -1.28650114
O     -0.62945339     0.08940264    -2.25713185
C     -0.41372290    -2.10624859    -1.52308881
O     -0.17804131    -3.01829841    -0.77552267
H      1.19062429     1.68805861     0.27698811
H     -0.14634700     1.83381488    -0.89955711
H     -0.49104452     1.71242503     0.84966950
H      0.41054833    -1.89257653     0.90167886
H      1.52104902    -0.57838824     1.35894415
H     -0.15748373    -0.55361253     1.92794204
H     -0.76489056    -2.26014112    -2.56325858
      17
Molecule       1613 -1584.11376900   CC(C#N)N(C)C
C     -0.09110340     1.59762340     0.17010405
C     -0.00013145     0.06678288    -0.03972528
C     -1.35475161    -0.51815583    -0.00242525
N     -2.42551582    -0.95049952     0.03480159
N      0.69744409    -0.39834284    -1.23738671
C      0.12762660     0.05300571    -2.49820012
C      2.13757229    -0.21901518    -1.17100835
H      0.91084861     2.03440265     0.18059551
H     -0.67357667     2.07355186    -0.62206006
H     -0.57287269     1.81971340     1.12591590
H      0.54001145    -0.35837189     0.81591607
H      0.28836567     1.12581715    -2.70484749
H      0.58361885    -0.51396653    -3.31569346
H     -0.94787312    -0.14423878    -2.51136481
H      2.52503517    -0.64720664    -0.24083491
H      2.60158562    -0.75342928    -2.00583326
H      2.46726626     0.83445829    -1.22837935
      19
Molecule       1614 -1799.22840755   CC(C)C(C)C#C
C      0.03206290     1.55011856     0.00076912
C      0.01938695     0.01554314     0.03334384
C      0.77096496    -0.49464392     1.26986217
C     -1.42922998    -0.55482322    -0.01972854
C     -2.24195660    -0.05111239    -1.23176870
C     -1.42165479    -2.01863970    -0.01378085
C     -1.42232503    -3.22105339    -0.04482148
H      1.05690566     1.92231287     0.09792761
H     -0.37643858     1.95339759    -0.92922484
H     -0.54859137     1.96580069     0.83360145
H      0.53935987    -0.35372657    -0.86118374
H      0.29418471    -0.13615413     2.19061391
H      0.79031237    -1.58645168     1.30472313
H      1.80415101    -0.13293635     1.27116171
H     -1.94248895    -0.21852291     0.89409493
H     -3.22142211    -0.53501699    -1.26036501
H     -2.39771160     1.02895162    -1.18219593
H     -1.72443884    -0.28560078    -2.16749978
H     -1.42554240    -4.28272491    -0.05783100
      18
Molecule       1615 -1718.08641313   CC(C)C(C)C#N
C      0.02736167     1.55249664     0.02200833
C      0.02034063     0.01792402     0.02613605
C      0.77089945    -0.51992957     1.25184427
C     -1.43123550    -0.54149967    -0.03609864
C     -2.24279253    -0.05830857    -1.25593387
C     -1.41604952    -2.00977067    -0.02126789
N     -1.40467875    -3.16585716    -0.02853933
H      1.05279902     1.92292367     0.11409962
H     -0.39175594     1.97156629    -0.89608314
H     -0.54379108     1.95076570     0.86944399
H      0.53720204    -0.33362353    -0.87687241
H      0.29244746    -0.18599006     2.18049263
H      0.80034259    -1.61257387     1.26208423
H      1.80162956    -0.15296586     1.26089219
H     -1.95221356    -0.22252579     0.87781727
H     -1.71950273    -0.29423511    -2.18736179
H     -3.22098374    -0.54433614    -1.28530488
H     -2.40102059     1.02069623    -1.20917610
      17
Molecule       1616 -1595.09894977   CC(C)C(N)C#N
C      0.06971567     1.57524505     0.00000123
C      0.00138979     0.04299621     0.04089521
C      0.76515998    -0.52909740     1.24080711
C     -1.46217068    -0.47686681     0.04013367
N     -2.21603929     0.01220557     1.19775303
C     -2.12330128    -0.16576674    -1.24770260
N     -2.66674501     0.10148825    -2.23320424
H      1.10714997     1.90537258    -0.10629532
H     -0.49807139     1.98288087    -0.84251691
H     -0.31625639     2.01558723     0.92574457
H      0.45719788    -0.34162939    -0.88002662
H      0.29305097    -0.22596698     2.17887748
H      0.78910384    -1.62379304     1.21328953
H      1.79932209    -0.17189705     1.24114038
H     -1.42326735    -1.56980003     0.11929550
H     -2.42156942     1.00044496     1.08707074
H     -3.11234430    -0.46110639     1.25295690
      17
Molecule       1617 -1612.31592707   CC(C)C(O)C#C
C     -0.05813421     1.56753854     0.09730190
C     -0.04054629     0.03739361    -0.00155134
C     -1.45843364    -0.54534773     0.02013893
C      0.70975665    -0.44973620    -1.27003324
O      0.08824166     0.00201146    -2.47297958
C      2.13234085    -0.09712976    -1.23734646
C      3.29044797     0.22647280    -1.21610007
H      0.95388038     1.98269486     0.06943645
H     -0.63529280     2.00567461    -0.72480633
H     -0.52929754     1.88810515     1.03116790
H      0.52009809    -0.35926862     0.85502378
H     -2.01240628    -0.23397676    -0.87028663
H     -1.43971761    -1.64045971     0.03784373
H     -2.00671141    -0.20465465     0.90375717
H      0.62470466    -1.54313409    -1.30932427
H      0.36720669     0.91186800    -2.62022192
H      4.31834810     0.49386072    -1.20243400
      16
Molecule       1618 -1529.63967200   CC(C)C(O)C#N
C     -0.01066501     1.55234078    -0.00430401
C      0.02051926     0.02010293     0.03175385
C      0.76405023    -0.50256944     1.26716982
C     -1.42348148    -0.53456361    -0.03214569
O     -2.16526626    -0.05351374    -1.13913832
C     -1.43158224    -2.01342886    -0.01759350
N     -1.42465028    -3.16879860    -0.04851992
H      1.00616442     1.95303549    -0.04957100
H     -0.56870036     1.91857465    -0.86835268
H     -0.48698071     1.95246316     0.89851539
H      0.53912054    -0.34452805    -0.86675716
H      0.82074542    -1.59438442     1.27949471
H      1.78511562    -0.11096149     1.28816101
H      0.26669635    -0.17758206     2.18869537
H     -1.97177495    -0.18864233     0.85267501
H     -1.75993699    -0.39555225    -1.94467780
      16
Molecule       1619 -1471.90942836   CC(N)C(N)C#N
C      0.02987675     1.55088733     0.06992738
C      0.01804491     0.02252318     0.03185997
N      0.77017334    -0.49180726     1.17113038
C     -1.45238657    -0.51820840    -0.06354231
N     -2.23413534    -0.13019000    -1.23803487
C     -1.42423400    -1.98897609     0.01880053
N     -1.34402045    -3.14055292     0.07667193
H      1.06070440     1.90796133     0.11941423
H     -0.44330777     1.98726878    -0.81371118
H     -0.49836672     1.92299934     0.95707476
H      0.53549341    -0.31425746    -0.87700723
H      0.32958069    -0.21182373     2.04381951
H      0.78802961    -1.50755492     1.16217282
H     -1.99280149    -0.15929344     0.82364865
H     -2.37267232     0.87419052    -1.24193613
H     -1.73450931    -0.37143791    -2.08929397
      17
Molecule       1620 -1615.87327825   CC(O)C(C)C#C
C      0.05484586     1.54036970     0.15818976
C     -0.02639923     0.02082306     0.01588064
O     -1.36561011    -0.44242994     0.08444891
C      0.67687060    -0.50357638    -1.27041522
C      0.79285840    -2.03982023    -1.25126367
C     -0.05072023    -0.04643440    -2.45446331
C     -0.70291985     0.31707995    -3.39846300
H      1.09501678     1.87753017     0.22258946
H     -0.40887279     2.03572100    -0.70157354
H     -0.46939460     1.85582966     1.06390769
H      0.47729737    -0.44857397     0.86928879
H     -1.81662425    -0.11485949    -0.70446925
H      1.68681475    -0.07246671    -1.29483350
H      1.23849655    -2.41328713    -2.17632648
H      1.41821058    -2.35817374    -0.41125487
H     -0.19713390    -2.48534445    -1.13179026
H     -1.24707121     0.64034733    -4.25139775
      16
Molecule       1621 -1533.95003454   CC(O)C(C)C#N
C      0.02843979     1.54305560     0.13014626
C     -0.02041242     0.02090125     0.01670504
O     -1.34124891    -0.48047968     0.11515539
C      0.68116140    -0.51397830    -1.26855181
C      0.78443165    -2.04996283    -1.26198262
C     -0.05777674    -0.04726887    -2.44652981
N     -0.68336225     0.32780975    -3.34404250
H      1.06099388     1.90582254     0.16147207
H     -0.46929826     2.01613566    -0.72379108
H     -0.47862502     1.86080740     1.04453895
H      0.51309893    -0.42439230     0.86456596
H     -1.87378234    -0.05246835    -0.56694798
H      1.68746364    -0.07924999    -1.31639918
H     -0.20688001    -2.48813723    -1.13215287
H      1.22042840    -2.42304282    -2.19141270
H      1.41702306    -2.36995667    -0.42903965
      15
Molecule       1622 -1408.27494813   CC(O)C(N)C#N
C      0.04505020     1.56435769     0.04745466
C      0.04319634     0.04275035    -0.05512013
O      0.83059075    -0.56814829     0.94957996
C     -1.40176233    -0.52626724    -0.03790301
N     -2.16315068    -0.03173826    -1.18673271
C     -1.37765957    -2.00262335     0.04599088
N     -1.42075035    -3.15793637     0.04825896
H      1.06949689     1.93975228    -0.01453168
H     -0.55482378     2.00968546    -0.74837201
H     -0.38029333     1.88437938     1.00787780
H      0.50608020    -0.26456814    -1.00125621
H      0.57787285    -0.19502699     1.80160731
H     -1.89372556    -0.15553903     0.87114328
H     -1.80897244    -0.45751516    -2.03941538
H     -3.13478054    -0.31638993    -1.11030989
      15
Molecule       1623 -1425.23276402   CC(O)C(O)C#C
C      0.05968909     1.55356362    -0.03546759
C      0.06208439     0.02808992    -0.02562525
O      0.82936571    -0.50213791     1.04236770
C     -1.38387224    -0.53827252     0.00482001
O     -2.16408824    -0.02568103    -1.07321219
C     -1.39017202    -2.00097699     0.02411710
C     -1.40430473    -3.20146882    -0.03479178
H      1.08336506     1.93070508    -0.10256868
H     -0.52357233     1.93551999    -0.87586753
H     -0.38962316     1.94310385     0.88770169
H      0.54430595    -0.34907659    -0.93582028
H      0.51190792    -0.10624176     1.86188905
H     -1.86940425    -0.16138369     0.91654085
H     -1.98024295    -0.57209051    -1.84518265
H     -1.41488323    -4.26314173    -0.06363820
      14
Molecule       1624 -1342.00869318   CC(O)C(O)C#N
C     -0.03530841     1.55456842     0.08908813
C      0.00973843     0.03080068     0.07192241
O     -1.27019959    -0.55953752     0.19303948
C      0.72093989    -0.48991836    -1.20600349
O      2.03732674     0.01136171    -1.34451321
C      0.70512916    -1.96499634    -1.24922485
N      0.75794474    -3.11893303    -1.26911859
H      0.96845349     1.97495310    -0.00383742
H     -0.63452098     1.93129100    -0.75013420
H     -0.48857405     1.90540234     1.01934817
H      0.57647974    -0.33483926     0.93755979
H     -1.86366645    -0.13179458    -0.43475361
H      0.17136373    -0.11910927    -2.08061709
H      2.59775940    -0.42401657    -0.69153713
      19
Molecule       1625 -1773.98746666   CC(C)C(C)C=O
C      0.05043268     1.54842326    -0.01960691
C      0.01302640     0.01515795     0.04199969
C      0.76984466    -0.48643180     1.28187257
C     -1.43319081    -0.54394731     0.01569332
C     -2.25556348    -0.07004453    -1.19848961
C     -1.39677892    -2.05990346    -0.02555233
O     -1.92569455    -2.79882057     0.76383660
H      1.08284952     1.90568305     0.05152357
H     -0.36866424     1.93923242    -0.95032261
H     -0.50935395     1.98837359     0.81423993
H      0.52790283    -0.36990128    -0.85134198
H      0.78657480    -1.57913287     1.34177893
H      1.80671198    -0.13617090     1.27291928
H      0.30008898    -0.11539341     2.20011182
H     -1.94983399    -0.26129077     0.94078274
H     -3.24654518    -0.53415733    -1.20202129
H     -2.39669516     1.01278243    -1.18064796
H     -1.75819334    -0.32983665    -2.14015126
H     -0.83224955    -2.46825999    -0.90053858
      17
Molecule       1626 -1590.62041469   CC(C)C(O)C=O
C      0.05346152     1.52652561    -0.03824186
C      0.03522536    -0.00531053     0.03616701
C      0.75048629    -0.49994255     1.30168575
C     -1.43166271    -0.50897402    -0.05060289
O     -2.08974857     0.03272994    -1.16414375
C     -1.51814015    -2.02208989    -0.10233298
O     -2.04426371    -2.59260043    -1.02932811
H      1.08365557     1.89562561    -0.06751979
H     -0.47088066     1.87853680    -0.92798544
H     -0.43433803     1.96433747     0.84119202
H      0.55722684    -0.39781675    -0.84697193
H      0.20276166    -0.20506577     2.20489142
H      0.87736383    -1.58631137     1.32514623
H      1.74856585    -0.05602018     1.36696279
H     -1.94182998    -0.19908104     0.88210652
H     -2.39698892    -0.72947199    -1.68064046
H     -1.08761626    -2.58455018     0.74772843
      18
Molecule       1627 -1667.65096706   CC(C)N(C)C=O
C     -0.00895700     1.56017682    -0.02000506
C     -0.03496264     0.02634574     0.05108794
C      0.78558487    -0.50191423     1.23713828
N     -1.40083389    -0.50120784     0.04881659
C     -2.31610479    -0.17638607     1.13126781
C     -1.83780182    -1.30455107    -0.96424193
O     -2.94532436    -1.79214059    -1.05995386
H      1.02039639     1.91300000    -0.13461586
H     -0.59349142     1.92138074    -0.87088882
H     -0.41201085     2.01354344     0.89104901
H      0.42308632    -0.35756338    -0.86806940
H      0.76566167    -1.59493473     1.26933847
H      1.82721092    -0.17911747     1.14666297
H      0.40650047    -0.12333215     2.19164689
H     -2.50716346     0.90080715     1.18534329
H     -3.25316870    -0.69429262     0.92688771
H     -1.92487002    -0.50952109     2.09824356
H     -1.04603317    -1.47295209    -1.72086503
      17
Molecule       1628 -1588.89099859   CC(O)C(C)C=O
C      0.03731771     1.59286311     0.13270866
C     -0.00703791     0.06987360     0.02263610
O      0.75265997    -0.54596572     1.06216291
C     -1.43467187    -0.51047037     0.00136087
C     -2.22046418    -0.15095427    -1.27278124
C     -1.34673216    -2.02417642     0.11279969
O     -1.96476122    -2.69293194     0.89894587
H      1.07641935     1.92521908     0.20189872
H     -0.42171107     2.07969142    -0.73250528
H     -0.49213758     1.93362038     1.03088436
H      0.50574045    -0.23727212    -0.89836649
H      0.33391091    -0.33274373     1.90420365
H     -1.98505902    -0.15772170     0.88333976
H     -3.22385037    -0.58499774    -1.24408235
H     -2.32664437     0.93157987    -1.38005056
H     -1.71392594    -0.52968252    -2.16782602
H     -0.66892096    -2.49458640    -0.63774077
      15
Molecule       1629 -1405.86656678   CC(O)C(O)C=O
C      0.05075182     1.55371495     0.01993949
C      0.02293799     0.03120833     0.06465033
O      0.64457184    -0.49403261     1.23240076
C     -1.42452571    -0.51474635    -0.04518853
O     -2.08021978    -0.00433827    -1.17098734
C     -1.41781344    -2.03081420    -0.08587101
O     -1.96133073    -2.63153307    -0.98355452
H      1.08209998     1.91408133     0.06464345
H     -0.42000323     1.91627601    -0.89604629
H     -0.50214400     1.97387938     0.87064940
H      0.59988188    -0.36789347    -0.77810674
H      0.34351184     0.02504417     1.98638701
H     -1.95097797    -0.22278458     0.88502596
H     -2.38797191    -0.78317848    -1.66394024
H     -0.88716481    -2.54483047     0.73463738
      13
Molecule       1630 -1286.37307615   CC(=O)C(O)C=O
C     -0.02768633     1.41453587     0.06431940
C      0.02177015    -0.09002747    -0.01867932
O      1.05313570    -0.71756271    -0.09878390
C     -1.30225347    -0.88552845     0.00032143
O     -1.06724424    -2.23344193    -0.20224207
C     -2.05365363    -0.61030525     1.31570015
O     -2.20347116    -1.42170847     2.18332842
H      0.97368360     1.82375735    -0.07310234
H     -0.70743982     1.82431844    -0.68955060
H     -0.41140053     1.72395774     1.04391279
H     -1.94071104    -0.46699317    -0.79950193
H     -0.10214550    -2.33830429    -0.16604922
H     -2.46694200     0.42257846     1.39317702
      15
Molecule       1631 -1474.51547518   CC(C=O)C(C)=O
C      0.20803201     1.70296606    -0.30406381
C     -0.07490297     0.27858206     0.16902704
C      0.43114858    -0.75834837    -0.83451770
O      0.06652505    -1.90465981    -0.87706929
C      0.60195483    -0.02635950     1.52826609
C      0.03960932    -1.20443445     2.29026968
O      1.51938542     0.64871342     1.92658168
H      1.28509096     1.87839714    -0.36200830
H     -0.23309932     1.88385541    -1.28890006
H     -0.20384563     2.43318254     0.39632778
H     -1.14737177     0.08534236     0.28718427
H      1.20389077    -0.37204825    -1.53601642
H     -0.12265017    -2.05226824     1.61814314
H      0.70506713    -1.47460367     3.11095188
H     -0.94078032    -0.92924132     2.69833053
      14
Molecule       1632 -1371.50101071   CC(C=O)C(N)=O
C      0.55048898     1.68714572    -0.37411820
C     -0.01044989     0.38049413     0.18351582
C      0.15702040    -0.77751144    -0.79106694
O     -0.13596954    -1.92659544    -0.55933037
C      0.56461462     0.06764777     1.59004750
N      0.12927177    -1.10304657     2.12906055
O      1.29359590     0.85283122     2.16003388
H      1.63353796     1.62040596    -0.50936397
H      0.09174093     1.92294941    -1.33947966
H      0.36069014     2.50956752     0.31590583
H     -1.09803763     0.46785078     0.32657602
H      0.57261316    -0.49355191    -1.78201126
H     -0.24673172    -1.80844832     1.50978203
H      0.57088996    -1.39620542     2.98672169
      15
Molecule       1633 -1430.16561595   CN(C=N)C(C)=O
C     -0.08623638     1.49764724     0.00958084
N     -0.00644430     0.03871965     0.00536224
C      0.09024295    -0.63700687     1.22167149
N      0.11083804    -0.01915861     2.33284622
C     -0.02256075    -0.71650778    -1.17114459
C     -0.12901582     0.06738820    -2.46424744
O      0.04478694    -1.92899781    -1.15680736
H      0.75582226     1.94278627    -0.52812833
H     -1.01982954     1.84536849    -0.44187801
H     -0.05320317     1.81738043     1.05008277
H      0.14192183    -1.71458254     1.07038174
H      0.18489290    -0.68504381     3.09905427
H      0.71086398     0.75881474    -2.58402233
H     -0.12972900    -0.64703598    -3.28628744
H     -1.04745850     0.66164315    -2.49810617
      14
Molecule       1634 -1321.22244202   CN(C=N)C(N)=O
C      0.04113403     1.49995391     0.00719953
N      0.01943404     0.04235476     0.01047151
C     -0.04146091    -0.63757528     1.22208242
N     -0.09761193    -0.02067080     2.33316868
C      0.07553864    -0.71926757    -1.16461864
N      0.10679972     0.01956482    -2.32595487
O      0.13403780    -1.93392499    -1.16302885
H      0.88342143     1.87199100    -0.58276170
H     -0.89339659     1.91761504    -0.38804389
H      0.14859203     1.82348661     1.04188177
H     -0.03207814    -1.71622540     1.06801072
H     -0.13137490    -0.68906073     3.09955494
H     -0.28001085     0.94779319    -2.35520925
H     -0.01959827    -0.53854606    -3.15517607
      15
Molecule       1635 -1428.56483930   CN(C=O)C(C)=N
C     -0.01878393     1.45412357    -0.02006191
N     -0.01369124    -0.01037972    -0.00339979
C     -0.05815350    -0.65313459     1.21831564
O     -0.10128263    -0.09240734     2.28949314
C      0.03592470    -0.68028254    -1.23465392
C      0.04165528    -2.19515288    -1.22078657
N      0.07298380     0.04024166    -2.28680557
H      0.88260144     1.82493173    -0.51175284
H     -0.88179330     1.81792374    -0.58091790
H     -0.06054869     1.78848636     1.01444507
H     -0.05084598    -1.74936499     1.13219534
H     -0.85910029    -2.60397863    -0.75254679
H      0.08319592    -2.55613556    -2.24975713
H      0.90650332    -2.59683360    -0.68376226
H      0.10710709    -0.54699154    -3.11764676
      14
Molecule       1636 -1377.41340493   CN(C=O)C(C)=O
C     -0.15392541     1.46423059    -0.03888690
N     -0.21460725     0.00043749     0.01117178
C     -0.41504877    -0.61970856     1.23566522
O     -0.54627676    -0.03479797     2.28366932
C     -0.06227594    -0.68527970    -1.20359965
C     -0.11937058    -2.20205578    -1.19469046
O      0.10994691    -0.05676083    -2.22385887
H      0.81013710     1.78424155    -0.43869908
H     -0.93924394     1.84809022    -0.69282028
H     -0.28812490     1.83080275     0.97660332
H     -0.44426300    -1.71687034     1.16397224
H     -1.08025416    -2.57144575    -0.82454850
H      0.01675656    -2.53064240    -2.22450393
H      0.66980115    -2.63529261    -0.57310730
      13
Molecule       1638 -1268.47650609   CN(C=O)C(N)=O
C     -0.05615518     1.48801142     0.01156729
N     -0.01231490     0.03089910    -0.00742424
C      0.03940719    -0.64837036     1.20664739
O      0.06049834    -0.09509392     2.28066005
C     -0.04269492    -0.72608191    -1.19752169
N     -0.06882828     0.02263846    -2.34616536
O     -0.08059381    -1.93908672    -1.20105685
H      0.85606447     1.92433635    -0.41232830
H     -0.92707630     1.85941066    -0.53576364
H     -0.12799959     1.78812855     1.05695238
H      0.05760974    -1.73528095     1.05954798
H      0.25065169     0.97560662    -2.36287720
H      0.05450946    -0.51334286    -3.18996795
      12
Molecule       1639 -1187.84844193   NC(=O)C(O)C=O
N      0.60681605     0.17991137    -0.76139036
C     -0.16904996     0.46023791     0.30739129
O      0.09673210     1.23579313     1.20449227
C     -1.49021701    -0.34124674     0.33840711
O     -1.71067203    -1.12016214    -0.80338964
C     -1.48556284    -1.21324560     1.58399936
O     -1.71201716    -2.39627962     1.50316483
H      1.46838404     0.68289320    -0.89173359
H      0.25135051    -0.43690853    -1.47350135
H     -2.28252536     0.41259640     0.47342716
H     -1.84180022    -2.02611242    -0.47266983
H     -1.25855791    -0.70203649     2.53494407
      15
Molecule       1640 -1424.66675048   CN=C(N)C(C)=O
C      0.02361865     1.42709903     0.09138421
N      0.02593842    -0.02323439     0.06302268
C      0.62336280    -0.58722518    -0.91886619
N      1.29818343    -0.00316218    -1.95571002
C      0.64469258    -2.10374199    -0.98166030
C      0.04054865    -2.85659835     0.17559471
O      1.13637342    -2.64976606    -1.94821791
H      1.04334284     1.84338764     0.07768124
H     -0.51506430     1.85818446    -0.76896194
H     -0.47409675     1.77764207     0.99847908
H      1.11965303     0.95779806    -2.19019467
H      1.55363427    -0.63005128    -2.70467429
H     -0.99071951    -2.53403753     0.33867471
H      0.08701519    -3.92707436    -0.02631280
H      0.58091596    -2.61853523     1.09664495
      14
Molecule       1641 -1322.60610040   CN=C(N)C(N)=O
C      0.06823307     1.40617933     0.02698709
N      0.05193189    -0.04463008     0.02141979
C     -1.08900992    -0.62222664    -0.03191531
N     -2.33053058    -0.06947058    -0.10581609
C     -1.14727078    -2.14572001    -0.04454271
N      0.06750762    -2.72550170    -0.07423481
O     -2.21851779    -2.73238425    -0.02640623
H      1.10070356     1.76342755     0.03055566
H     -0.43446371     1.83039620    -0.85647818
H     -0.42817528     1.82436750     0.91822267
H     -2.47768870     0.89455965     0.13437824
H     -3.09431497    -0.72196168    -0.00148560
H      0.87542707    -2.12172768    -0.05387730
H      0.14617153    -3.72698147    -0.05040495
      13
Molecule       1642 -1254.85453054   C[NH+]=C(N)C([O-])=O
C      0.13480202     1.52625071     0.01062485
N     -0.06059065     0.09004577     0.00269613
H      0.70845633    -0.58717975    -0.01008678
C     -1.19577838    -0.55763249     0.01002432
N     -2.40705127    -0.05122147     0.02631822
C     -1.09786502    -2.13663874    -0.00189586
O      0.07734300    -2.52451729    -0.01714586
O     -2.21247139    -2.67103082     0.00578845
H      1.20373732     1.74037803     0.00109112
H     -0.31779764     1.99030467    -0.87329577
H     -0.29941041     1.97799357     0.91000728
H     -2.64466970     0.92694813     0.03581519
H     -3.11377676    -0.78795916     0.02868024
      13
Molecule       1643 -1290.26175233   CC(=O)C(=O)CO
C      0.24728995     1.44195522    -0.06843020
C      0.16764051    -0.05914291     0.02273540
O      0.11432174    -0.68600445     1.05499285
C      0.15480437    -0.82671542    -1.31376886
O      0.20650334    -0.24395590    -2.37537393
C      0.07518868    -2.33658760    -1.25419651
O      0.07199456    -2.89728586    -2.53338974
H      1.14989417     1.73638035    -0.61384931
H     -0.59758821     1.82696676    -0.64879089
H      0.24957901     1.87285517     0.93272580
H      0.92198899    -2.70045860    -0.65092923
H     -0.82842890    -2.60952915    -0.68639709
H      0.12311582    -2.15280251    -3.15173063
      15
Molecule       1644 -1478.79697229   CCC(=O)C(C)=O
C      0.03993836     1.52708074    -0.11305337
C     -0.02692372     0.01456730     0.07628599
C      0.79506635    -0.47838019     1.24564862
O      1.44692268     0.23894549     1.96981589
C      0.77734288    -2.00742612     1.50267162
C      1.59961301    -2.49229046     2.67071616
O      0.12741178    -2.72848025     0.78182667
H      1.06826815     1.85618046    -0.28477221
H     -0.56825162     1.83440278    -0.96782036
H     -0.32352219     2.05041700     0.77535642
H     -1.05624965    -0.33698428     0.22489988
H      0.31081211    -0.52776335    -0.81646358
H      1.26361129    -2.00713574     3.59266368
H      1.51441973    -3.57562698     2.75667185
H      2.64616728    -2.19938336     2.53960712
      14
Molecule       1646 -1376.82354603   CCC(=O)C(N)=O
C      0.03172790     1.53155491     0.00929554
C     -0.05302748     0.00853133     0.00279070
C     -1.46679848    -0.51469585     0.01338033
O     -2.45572261     0.18463827     0.02665393
C     -1.61018608    -2.05748714     0.00635637
N     -2.90331675    -2.44795635     0.01621536
O     -0.63949301    -2.79043227    -0.00654332
H      1.07500753     1.85766903     0.00140312
H     -0.46909965     1.95680998    -0.86462418
H     -0.45318073     1.94840048     0.89614331
H      0.45041363    -0.43267547    -0.86727030
H      0.46620793    -0.44079773     0.85933660
H     -3.62215399    -1.74247714     0.02677834
H     -3.13507579    -3.42645221     0.01327601
      15
Molecule       1647 -1422.86893585   CNC(=N)C(C)=O
C     -0.04942445     1.42289196    -0.04369497
N      0.14422360    -0.00625134     0.01852839
C      0.71356723    -0.61458355     1.08478890
N      1.11864200     0.04440699     2.11210833
C      0.80131093    -2.12990990     0.89923063
C      1.41705243    -2.94695401     2.01326591
O      0.38329014    -2.63786588    -0.11864605
H      0.90617064     1.95414581     0.03548526
H     -0.52331920     1.67768191    -0.99348883
H     -0.68381693     1.77110013     0.77968692
H     -0.13918377    -0.60974964    -0.73552492
H      1.51682622    -0.57890883     2.80917000
H      0.85856594    -2.81174948     2.94547588
H      1.40529097    -3.99918551     1.72914068
H      2.44780932    -2.62860909     2.20141366
      13
Molecule       1648 -1254.85264801   CNC(=[NH2+])C([O-])=O
C      0.11513283     1.48525321     0.00904081
N     -0.08856343     0.05024365     0.00299754
C     -1.22770436    -0.59050233     0.01058956
N     -2.43601345    -0.07697308     0.02527004
H     -3.14713714    -0.80948649     0.02816173
H     -2.66763531     0.90263830     0.03295966
C     -1.13947135    -2.16939678     0.00094829
O      0.03319327    -2.56500739    -0.01259298
O     -2.25738106    -2.69697333     0.00923153
H      1.18525542     1.69329359    -0.00029890
H     -0.33435255     1.95077053    -0.87571346
H     -0.31685140     1.94077697     0.90760714
H      0.67642655    -0.63153145    -0.00823653
      14
Molecule       1649 -1374.16980848   CNC(=O)C(C)=O
C      0.05475910     1.43914920    -0.02046397
N     -0.08123292    -0.00116811    -0.03631644
C     -1.26822233    -0.63466688     0.06776337
O     -2.36242734    -0.10819528     0.18524730
C     -1.11272054    -2.17368982     0.02233586
C     -2.39349533    -2.95419928     0.13217750
O     -0.01522802    -2.67207259    -0.09448180
H      0.66912949     1.77059536     0.82386620
H      0.51018745     1.80426073    -0.94743084
H     -0.94544283     1.86387810     0.07763510
H      0.72588411    -0.60177339    -0.12630497
H     -3.07591208    -2.65799422    -0.67068796
H     -2.18518961    -4.02314103     0.08783855
H     -2.90279695    -2.69692546     1.06629924
      13
Molecule       1650 -1273.05356016   CNC(=O)C(N)=O
C      0.02082972     1.43412246    -0.01657768
N     -0.10726557    -0.00295132    -0.11812975
C     -1.25862942    -0.66284055     0.09488646
O     -2.33835255    -0.17482116     0.39648197
C     -1.07602249    -2.18646935    -0.08869438
N     -2.22827878    -2.84715473     0.12453382
O     -0.00111445    -2.67781541    -0.38948338
H      0.74784409     1.71309405     0.75377507
H      0.33722008     1.87142207    -0.96971745
H     -0.95700080     1.83599119     0.25339837
H      0.67946876    -0.59081883    -0.35953496
H     -3.04245254    -2.30416301     0.36785097
H     -2.26658699    -3.84829149     0.04130421
      13
Molecule       1651 -1300.99216425   COC(=O)C(C)=O
C      0.12437007     1.40954678     0.12920519
O      0.13094351    -0.02455142     0.06992842
C      0.83908814    -0.54935372    -0.92881525
O      1.45303005     0.07893537    -1.75645869
C      0.79025266    -2.09674506    -0.91598562
C      1.57599422    -2.74781496    -2.02647092
O      0.16769831    -2.69147348    -0.07522632
H      1.14061341     1.79088788     0.25679833
H     -0.29623117     1.82763287    -0.78877007
H     -0.49401817     1.66649741     0.98827200
H      1.20851140    -2.40365071    -2.99849594
H      2.62564438    -2.44153158    -1.97332517
H      1.49009698    -3.83152544    -1.94752546
      12
Molecule       1653 -1198.37303074   COC(=O)C(N)=O
C     -0.01570984     1.37328726     0.01204110
O      0.02514320    -0.06122764    -0.03279932
C      0.62967568    -0.58013697    -1.09381047
O      1.13122699     0.05260155    -1.99400991
C      0.62095424    -2.12605494    -1.04996827
N      1.24432939    -2.62941142    -2.14096992
O      0.11928749    -2.76394483    -0.15245731
H      0.99728981     1.78294515     0.02449370
H     -0.54619842     1.76677704    -0.85846178
H     -0.54382349     1.62335475     0.93110936
H      1.62415092    -1.99854796    -2.82724214
H      1.31678400    -3.62588732    -2.25463390
      12
Molecule       1655 -1183.80351589   NC(=O)C(=O)CO
N     -0.03447131     1.29438257     0.00854576
C      0.06098255    -0.05151441     0.00037695
O      1.08938733    -0.70296739    -0.01306148
C     -1.32576435    -0.73355016     0.00989168
O     -2.34108497    -0.08221536     0.02258518
C     -1.27309719    -2.24498197     0.00191274
O     -2.57939933    -2.75528192     0.01152642
H      0.79645153     1.86088224     0.00386698
H     -0.95036265     1.71425849     0.01985368
H     -0.68778874    -2.54584896    -0.88259258
H     -0.67153056    -2.55451310     0.87242993
H     -2.52161612    -3.71489982     0.00459367
      17
Molecule       1656 -1595.93228234   CC(C)C(=O)CO
C     -0.08243462     1.59186101    -0.08541908
C      0.04247277     0.05615097    -0.03813091
C     -1.33522631    -0.61811329     0.04726776
C      0.78415053    -0.41190406    -1.28131290
O      0.28778581    -0.38501087    -2.38924429
C      2.20984653    -0.91548537    -1.12510661
O      2.77623420    -1.25039854    -2.35381643
H      0.89769783     2.07764914    -0.12566023
H     -0.64988476     1.89703606    -0.96922886
H     -0.60327696     1.95591868     0.80503459
H      0.63931783    -0.21975105     0.84052309
H     -1.91679171    -0.39922372    -0.85200516
H     -1.24578303    -1.70526948     0.13578801
H     -1.88556463    -0.25110732     0.91860052
H      2.79599898    -0.13656291    -0.60772649
H      2.18472089    -1.77982043    -0.43766219
H      2.06943566    -1.09511125    -3.00201309
      15
Molecule       1657 -1410.51829448   CC(O)C(=O)CO
C     -0.19727363     1.53187069     0.09024658
C      0.04959802     0.02389836    -0.05363607
O      0.83187333    -0.23124058    -1.18960474
C      0.70852189    -0.57981506     1.18136527
O      1.74218008    -1.21191383     1.07012196
C      0.07551359    -0.42377547     2.55253487
O      0.75889023    -1.16229015     3.52102622
H      0.74101090     2.05835242     0.28802398
H     -0.60925016     1.90980938    -0.84826333
H     -0.90845927     1.75152097     0.89198542
H     -0.93058973    -0.47856108    -0.14919306
H      1.56357345    -0.79195398    -0.88948017
H      0.06433869     0.65086115     2.80138720
H     -0.97947661    -0.73456976     2.49065087
H      1.53295165    -1.53137771     3.06875159
      19
Molecule       1658 -1782.64019473   CCC(=O)C(C)C
C     -0.14123989     1.53047194     0.05719900
C      0.11646256     0.02757508    -0.00240916
C      0.74378381    -0.43929110    -1.30861693
O      1.11530792     0.34180845    -2.15589426
C      0.85961059    -1.95405253    -1.51205058
C     -0.36982799    -2.42737679    -2.31513182
C      2.16602363    -2.31459286    -2.22715218
H      0.78435313     2.08816251    -0.10431007
H     -0.84335473     1.83769598    -0.72267033
H     -0.55667609     1.81617602     1.02764399
H      0.79181594    -0.29027274     0.80587223
H     -0.80458211    -0.54824141     0.16278430
H      0.83038967    -2.43742905    -0.52733427
H     -0.38245340    -1.95434650    -3.30196862
H     -0.33849970    -3.51227116    -2.45463323
H     -1.30946459    -2.18184079    -1.80937444
H      3.03866938    -2.04703151    -1.62322803
H      2.21082947    -3.38867664    -2.43188226
H      2.23770383    -1.77253560    -3.17337158
      17
Molecule       1659 -1598.89726458   CCC(=O)C(C)O
C      0.02325785     1.53048965    -0.05162855
C     -0.13504231     0.04044429     0.24813741
C     -1.55781429    -0.45883452     0.09155679
O     -2.50303366     0.29507464    -0.02131134
C     -1.81346591    -1.97030880     0.06020717
C     -1.28841158    -2.68164806     1.31548273
O     -3.18490962    -2.21503460    -0.09705824
H      1.05539144     1.84901505     0.11679956
H     -0.23999376     1.75168954    -1.08961310
H     -0.63463003     2.12541874     0.58561804
H      0.52158943    -0.57185401    -0.38299327
H      0.17337932    -0.18113082     1.27951502
H     -1.25848724    -2.35774272    -0.81396731
H     -1.74489754    -2.25803245     2.21534645
H     -1.56153296    -3.73823670     1.26194503
H     -0.19994518    -2.61076169     1.39879389
H     -3.59190330    -1.33590732    -0.16842914
      18
Molecule       1660 -1669.01642767   CCC(=O)N(C)C
C     -0.07940235     1.57324856     0.01507062
C      0.01276869     0.04811601    -0.01462612
C      0.72721447    -0.45200156    -1.27354585
O      1.14509006     0.33498126    -2.10825781
N      0.87636862    -1.81066633    -1.42253057
C      1.54989776    -2.32125155    -2.60429721
C      0.41652285    -2.81772897    -0.48892791
H      0.91497675     2.02425832    -0.01010757
H     -0.62577582     1.94759235    -0.85336311
H     -0.59257064     1.90528855     0.92248298
H      0.54381320    -0.31641036     0.87358894
H     -0.99082651    -0.39278189     0.03282500
H      2.44002513    -2.89928777    -2.32376085
H      0.88321407    -2.97988754    -3.17598835
H      1.84454418    -1.47533488    -3.22241067
H     -0.07799298    -2.36945890     0.36968914
H     -0.29373754    -3.50175310    -0.97357999
H      1.25813704    -3.42130341    -0.12191955
      16
Molecule       1661 -1483.19330363   CN(C)C(=O)CO
C     -0.09997673     1.39524389    -0.03754548
N     -0.02216990    -0.05697865    -0.01744179
C      0.01053693    -0.67176776     1.29558191
C      0.01482066    -0.74310597    -1.18985682
O     -0.01433229    -0.19499759    -2.28658235
C      0.09706649    -2.27904987    -1.15803080
O      0.12340032    -2.76581367    -2.46526549
H      0.76643588     1.83337814     0.47300167
H     -0.11715429     1.72529301    -1.07450038
H     -1.00874178     1.73829534     0.47212277
H     -0.89167395    -0.41325462     1.86471144
H      0.06876381    -1.75616321     1.22558427
H      0.87964101    -0.31815388     1.86508269
H      0.99994971    -2.58642448    -0.60642899
H     -0.76806013    -2.68108142    -0.60678704
H      0.08054204    -1.96412506    -3.01675489
      18
Molecule       1662 -1674.72488131   CNC(=O)C(C)C
C      0.25222080     1.50089946     0.12497812
N      0.33400759     0.05523446     0.05623623
C      0.23323246    -0.63360248    -1.11818354
O      0.06491946    -0.08625750    -2.19547544
C      0.35078580    -2.15623704    -0.99972260
C     -0.93163557    -2.80559333    -1.54203688
C      1.58811248    -2.62602665    -1.78120444
H      0.10808646     1.86309954    -0.89363320
H     -0.59198318     1.82583851     0.74367066
H      1.17193346     1.93526655     0.53301938
H      0.47107711    -0.46361826     0.90704067
H      0.47135822    -2.43436604     0.05573052
H     -0.84925127    -3.89676331    -1.52305702
H     -1.80738639    -2.52001726    -0.95041601
H     -1.10109655    -2.48367018    -2.57290438
H      2.50974677    -2.20916559    -1.36241370
H      1.66704618    -3.71732075    -1.75817862
H      1.51309097    -2.30178310    -2.82260571
      16
Molecule       1663 -1490.84138904   CNC(=O)C(C)O
C     -0.10068681     1.43823726     0.06863567
N     -0.01791142    -0.00900362     0.14489828
C      0.71477988    -0.66026144     1.07878024
O      1.36817614    -0.09696979     1.94697274
C      0.70765615    -2.19866222     1.00964104
C      1.42172780    -2.70976617    -0.25065691
O      1.33031968    -2.69406633     2.16438411
H      0.51854352     1.84348025     0.86910149
H      0.27082032     1.80688636    -0.89357081
H     -1.13117019     1.78395351     0.20383478
H     -0.54141634    -0.55805796    -0.51706549
H     -0.34143036    -2.53649798     0.98774611
H      2.44681594    -2.32896721    -0.28387791
H      1.46182638    -3.80153760    -0.22104843
H      0.90599707    -2.40863357    -1.16897465
H      1.68816860    -1.90372816     2.60515502
      17
Molecule       1664 -1553.85024233   CNC(=O)N(C)C
C     -0.05342734     1.46397416    -0.01713780
N      0.08896063     0.01831175     0.03585148
C      0.68622666    -0.61941695    -1.03935198
O      1.20994704     0.00817391    -1.94835161
N      0.68377559    -2.00033290    -0.98424328
C      1.13590091    -2.74217409    -2.14607609
C      0.14990930    -2.75679592     0.12830303
H      0.89599720     1.90046848    -0.32781100
H     -0.82175625     1.79433993    -0.72897085
H     -0.31039741     1.83255904     0.97938430
H     -0.64019422    -0.47503996     0.52377520
H      1.93280226    -3.44523440    -1.87257084
H      0.31603839    -3.31539742    -2.60087709
H      1.52125977    -2.02813398    -2.87199822
H     -0.93670464    -2.92753835     0.05889309
H      0.63257914    -3.73816106     0.15731004
H      0.36806239    -2.25786743     1.07641500
      17
Molecule       1665 -1608.83764208   COC(=O)C(C)C
C      0.64407381     1.42277611     0.01164458
O      0.77893801    -0.00061785    -0.07311946
C      0.02961847    -0.59704798    -1.02661353
O     -0.71893191     0.00738957    -1.75336221
C      0.28893385    -2.09536633    -1.05988921
C     -0.84562905    -2.82602317    -1.78099598
C      1.65839428    -2.35906858    -1.71829890
H      0.93632439     1.89637401    -0.92923089
H     -0.38938369     1.70007251     0.23477538
H      1.30607489     1.73729894     0.81871451
H      0.34837623    -2.43047126    -0.01790794
H     -1.80555557    -2.66230661    -1.28368113
H     -0.94230674    -2.46701019    -2.80898007
H     -0.64886893    -3.90209934    -1.80375981
H      2.45942648    -1.84082869    -1.18541246
H      1.87792556    -3.43082880    -1.71386601
H      1.65940818    -2.01899746    -2.75934314
      16
Molecule       1666 -1485.63682550   COC(=O)C(C)N
C     -0.01236122     1.34400720     0.02774130
O      0.07510005    -0.08644605    -0.02452160
C      0.69963150    -0.58665759    -1.10492499
O      1.17691550     0.09196620    -1.98077565
C      0.67452271    -2.10855242    -1.10384176
C     -0.70644628    -2.57489225    -1.61503634
N      1.81371062    -2.57929971    -1.88560496
H      0.98558298     1.78893939     0.04203111
H     -0.55611841     1.72938515    -0.83847240
H     -0.54693136     1.57491534     0.94903348
H      0.78321609    -2.43897544    -0.06407131
H     -0.87656247    -2.21966689    -2.63673236
H     -0.74796729    -3.66881421    -1.61999217
H     -1.51470009    -2.20722650    -0.97549860
H      1.63632188    -3.51705286    -2.23017418
H      1.92241007    -1.97006604    -2.69204084
      15
Molecule       1667 -1423.74368405   COC(=O)C(C)O
C      0.02475311     1.34044531    -0.03642910
O      0.01807652    -0.09503848    -0.09147256
C      0.65643335    -0.63743840    -1.13284416
O      1.22048691    -0.00372191    -1.99529349
C      0.60372479    -2.16106150    -1.12757132
C     -0.83933247    -2.67236226    -1.23075034
O      1.38811403    -2.65185798    -2.18605140
H      1.04935251     1.71565576     0.01847312
H     -0.45921937     1.75949157    -0.92175349
H     -0.52897430     1.60377267     0.86419113
H      1.02702760    -2.49355253    -0.16700622
H     -1.43505604    -2.34281730    -0.37588656
H     -1.30515734    -2.31250462    -2.15314969
H     -0.82810277    -3.76457952    -1.25793084
H      1.69942421    -1.87174039    -2.66884738
      16
Molecule       1668 -1491.45885836   COC(=O)N(C)C
C      0.01645455     1.39293592    -0.03326991
O      0.00687821    -0.03437882     0.01956140
C      0.65223302    -0.55955203     1.09456839
O      1.19262991     0.12274215     1.94115029
N      0.61156329    -1.92435986     1.09349682
C      1.25574002    -2.64176062     2.17669973
C     -0.03810253    -2.72772733     0.07558757
H      1.03918420     1.77515566    -0.08337209
H     -0.53234799     1.65682425    -0.93825244
H     -0.47232065     1.81969713     0.84624427
H      0.52816889    -3.25868153     2.72014912
H      2.04131280    -3.30409802     1.79010618
H      1.69707691    -1.91805627     2.85943681
H     -0.48257573    -2.08694728    -0.68096750
H      0.68652733    -3.39765929    -0.40631657
H     -0.82495911    -3.35098575     0.52120130
      15
Molecule       1669 -1411.45077355   CC(=O)C(O)CO
C      0.04550656     1.41476955     0.03086819
C      0.00465534    -0.09202515    -0.03661874
O      1.00572131    -0.77235875    -0.13017199
C     -1.34984018    -0.79113076     0.04336811
O     -1.18735574    -2.17655945    -0.14381509
C     -2.03655842    -0.55910290     1.40732023
O     -3.19224764    -1.35447416     1.50457845
H      1.04798470     1.76929262    -0.21124371
H     -0.68814825     1.85857232    -0.64937430
H     -0.21406036     1.74641403     1.04332921
H     -2.00763555    -0.39268734    -0.74415792
H     -0.22535316    -2.31878203    -0.15025557
H     -1.31482724    -0.78928426     2.20964174
H     -2.34785971     0.48505691     1.51580553
H     -2.91980779    -2.23765981     1.22213676
      16
Molecule       1670 -1444.54625045   CC(C[NH3+])C([O-])=O
C      0.07641175     1.57465934     0.05328998
C     -0.01585363     0.05310113    -0.00445734
C     -1.41096877    -0.49459244    -0.07266169
N     -2.17710243    -0.21209739     1.25575485
H     -2.16279258     0.79379957     1.44139741
H     -3.14789862    -0.53619676     1.24574078
H     -1.68454681    -0.67004569     2.02534714
C      0.76035154    -0.57243260    -1.29932575
O      1.68615580     0.12761645    -1.70888580
O      0.29205116    -1.67056676    -1.65239098
H      1.11124724     1.84847149    -0.16273581
H     -0.54277501     2.03729564    -0.72527700
H     -0.20680257     2.01643634     1.02330901
H      0.49868193    -0.39410663     0.86088512
H     -2.02073841    -0.02292791    -0.84709034
H     -1.39166075    -1.57370932    -0.22026398
      17
Molecule       1671 -1593.05515143   CC(CO)C(C)=O
C      0.06046562     1.49700671     0.13489564
C     -0.03528767    -0.03519555    -0.02220684
C     -1.49099461    -0.50212316    -0.02301856
O     -2.04953270    -0.16866910     1.24085011
C      0.67054218    -0.47454462    -1.30291484
C      2.18113440    -0.61220591    -1.23925940
O      0.05355064    -0.70175124    -2.32036274
H      1.09585786     1.83431397     0.23642594
H     -0.37913357     1.99946891    -0.73334072
H     -0.49221060     1.80169822     1.02559188
H      0.47340195    -0.49643268     0.83453341
H     -2.02808592    -0.01564738    -0.84831469
H     -1.53113091    -1.58651827    -0.20372847
H     -2.98771435    -0.37634877     1.21672147
H      2.64377471     0.25893322    -0.76491905
H      2.43773924    -1.48184159    -0.62199060
H      2.58551944    -0.75333268    -2.24230102
      16
Molecule       1672 -1488.34578388   CC(CO)C(N)=O
C     -0.01331777     1.68536128     0.25127605
C     -0.05371620     0.16238085     0.03804903
C      0.76208266    -0.57453461     1.10412500
O      2.11317680    -0.15142846     0.98846230
C     -1.50054775    -0.32778436     0.09981075
N     -2.06569828    -0.64139666    -1.10183872
O     -2.11108397    -0.41964051     1.14931618
H      1.02307462     2.02497125     0.29700508
H     -0.52169118     2.21413133    -0.56085827
H     -0.51171254     1.94407470     1.19034026
H      0.38312466    -0.07425856    -0.94019078
H      0.33963557    -0.34471386     2.09106442
H      0.67392632    -1.66169688     0.95138204
H      2.60198486    -0.50697858     1.73580363
H     -1.57582299    -0.53456261    -1.97191907
H     -3.03554497    -0.91237539    -1.11809158
      19
Molecule       1673 -1781.08710880   CCC(C)C(C)=O
C      0.01231728     1.57577394     0.04100964
C     -0.02898387     0.04517121     0.04933362
C     -1.44412468    -0.55109468    -0.04249181
C     -2.15285190    -0.20996823    -1.37108968
C     -1.39926103    -2.07705017     0.08522494
C     -2.57439215    -2.73619426     0.78641356
O     -0.47987967    -2.72478354    -0.36157619
H      1.03736774     1.93401710     0.17750333
H     -0.35534498     1.99341333    -0.90134422
H     -0.59510484     1.99723846     0.85050362
H      0.57124196    -0.35894081    -0.77222027
H      0.44256072    -0.32206854     0.96893355
H     -2.05856659    -0.15770591     0.77914463
H     -1.56114738    -0.56923533    -2.21917953
H     -3.14355173    -0.67203066    -1.43187152
H     -2.28835647     0.86924703    -1.47791927
H     -3.52844593    -2.35257381     0.40979696
H     -2.52847824    -3.81883179     0.66210847
H     -2.53806627    -2.49390162     1.85570530
      18
Molecule       1674 -1676.51265579   CCC(C)C(N)=O
C     -0.07516089     1.50297537     0.24460052
C     -0.18080340    -0.02122415     0.14721412
C     -1.57892586    -0.54095367    -0.25954304
C     -1.98620071    -0.11777702    -1.67776710
C     -1.55437044    -2.07042475    -0.18207144
N     -2.25050173    -2.61985162     0.85608110
O     -0.93500980    -2.75097562    -0.97850691
H      0.92096718     1.79838984     0.58866769
H     -0.24481463     1.98941541    -0.72042425
H     -0.80463858     1.90902673     0.95499918
H      0.54832349    -0.40981151    -0.57245642
H      0.08461185    -0.45948852     1.11773314
H     -2.31352099    -0.14938737     0.45783997
H     -2.99401497    -0.47039409    -1.91902909
H     -1.97815899     0.96952521    -1.78767196
H     -1.29640461    -0.55476614    -2.40438319
H     -2.77673930    -2.06665505     1.50796880
H     -2.24358656    -3.62151969     0.96015046
      17
Molecule       1676 -1598.87655677   CCC(O)C(C)=O
C      0.01670326     1.55742849     0.04780678
C     -0.04448771     0.03429224     0.18062000
C     -1.46298670    -0.50871359    -0.08523022
O     -1.91666510    -0.12102405    -1.35404991
C     -1.52184016    -2.03355027     0.03644510
C     -1.12952781    -2.67760692     1.34600390
O     -1.88096291    -2.68448727    -0.92318341
H      1.03696784     1.92268127     0.19818758
H     -0.31981238     1.86523972    -0.94475369
H     -0.62770529     2.04340180     0.78889486
H      0.64147766    -0.43157159    -0.53776185
H      0.27912095    -0.26875067     1.18359154
H     -2.13560066    -0.10149381     0.69232657
H     -2.11256575    -0.95390858    -1.81482513
H     -1.49166344    -2.10045085     2.20176739
H     -1.51622246    -3.69685034     1.38431618
H     -0.03652718    -2.71617856     1.42004246
      16
Molecule       1677 -1494.03854978   CCC(O)C(N)=O
C     -0.00584172     1.55370774     0.11621565
C     -0.01917631     0.02831636     0.00339493
C      0.72301212    -0.46278457    -1.25552824
O      2.05388888    -0.01910938    -1.26261151
C      0.72920743    -1.99791169    -1.33830020
N     -0.46446520    -2.60574940    -1.54299130
O      1.77641281    -2.61149933    -1.20613642
H      1.02233569     1.92286190     0.11444047
H     -0.53174658     2.01719402    -0.72627816
H     -0.49257890     1.88430299     1.03858339
H      0.46698932    -0.41912732     0.87870981
H     -1.05213046    -0.34269413    -0.01085566
H      0.20497433    -0.06804055    -2.14602737
H      2.58099465    -0.83213409    -1.17213685
H     -1.30506706    -2.08382574    -1.71741250
H     -0.49009214    -3.60914801    -1.62257171
      18
Molecule       1678 -1669.92631640   CCN(C)C(C)=O
C     -0.21164419     1.66050208    -0.09857454
C      0.06281302     0.15653531    -0.00902001
N     -1.15382256    -0.65403958    -0.06564406
C     -1.61352296    -1.04162025    -1.38435861
C     -1.79897598    -0.92728956     1.11390018
C     -3.06077870    -1.77962917     1.05576338
O     -1.37567071    -0.50818041     2.18057212
H      0.72887801     2.22056253    -0.08661766
H     -0.74498155     1.92078411    -1.01902762
H     -0.81343854     1.98064543     0.75551578
H      0.71442537    -0.16511374    -0.82968636
H      0.56225816    -0.07002306     0.93434473
H     -2.55971128    -1.57617926    -1.32857702
H     -1.76412014    -0.16168413    -2.02318443
H     -0.88153828    -1.69293069    -1.88075759
H     -2.88385170    -2.75064682     0.58315830
H     -3.38751196    -1.93692759     2.08301408
H     -3.86325103    -1.27952052     0.50379735
      17
Molecule       1679 -1559.34032268   CCN(C)C(N)=O
C     -0.01916980     1.52743676     0.08723351
C      0.01162599     0.00398757    -0.06227287
N      0.71372482    -0.44476850    -1.26177039
C      2.15694198    -0.57959027    -1.21066092
C     -0.02502327    -0.64356305    -2.40307127
N      0.68674352    -1.12802652    -3.50216527
O     -1.21501728    -0.37962110    -2.47816298
H      0.99013327     1.95177190     0.12134240
H     -0.55402151     1.97198500    -0.75572710
H     -0.53279906     1.81010137     1.01199530
H      0.49616013    -0.45912205     0.80560004
H     -1.00834874    -0.37884423    -0.12225760
H      2.48236975    -1.59808306    -0.94787851
H      2.60434133    -0.30450233    -2.16897366
H      2.55949793     0.09992412    -0.45443500
H      1.42246214    -1.79694338    -3.33079294
H      0.05574518    -1.40808725    -4.23850592
      17
Molecule       1681 -1588.96880976   COC(C)C(C)=O
C      0.09533656     1.48553334    -0.73618322
O     -0.20427384     0.11104893    -0.83135086
C      0.92385086    -0.73533973    -0.95224847
C      1.70983945    -0.90021102     0.35034345
C      0.45329645    -2.09837697    -1.49390724
C     -0.92871823    -2.16816732    -2.10367775
O      1.19512482    -3.05227798    -1.44501481
H      0.61593546     1.73941206     0.19758600
H      0.71618361     1.82237252    -1.58124208
H     -0.85546874     2.02350563    -0.76095915
H      1.59971032    -0.33305335    -1.73058416
H      2.20210718     0.03082364     0.64205991
H      1.03794340    -1.20775761     1.15741230
H      2.46871443    -1.67268034     0.21402345
H     -1.03401888    -1.42388047    -2.89947776
H     -1.10128541    -3.17171579    -2.49369051
H     -1.68094368    -1.91362162    -1.35094142
      16
Molecule       1682 -1486.26998256   COC(C)C(N)=O
C      0.11939960     1.50860822    -0.74228608
O     -0.20252964     0.13571643    -0.79081875
C      0.91065331    -0.73125661    -0.96750671
C      1.71657620    -0.94247287     0.31500099
C      0.41453163    -2.08270751    -1.51328495
N     -0.89148735    -2.10478743    -1.87225210
O      1.17403602    -3.02725073    -1.62312347
H      0.72585598     1.76317291     0.13745545
H      0.66371533     1.82684685    -1.64450195
H     -0.82303945     2.05864311    -0.68553722
H      1.57174503    -0.31945216    -1.74815990
H      2.21779022    -0.02317773     0.62905732
H      1.05771844    -1.27563348     1.12254744
H      2.46927155    -1.71226880     0.13626242
H     -1.46849934    -1.30040677    -1.69658483
H     -1.28767607    -2.96581410    -2.20891251
      14
Molecule       1683 -1306.93154137   NC(=O)C(O)CO
N      0.04389321     1.24326923    -0.00875466
C     -0.01959678    -0.10892600     0.03481021
O      0.96458020    -0.82913409     0.08943991
C     -1.41870182    -0.73010991     0.06444822
O     -1.29840990    -2.11888649    -0.13411957
C     -2.11461080    -0.48280935     1.41833106
O     -3.30764849    -1.22549125     1.48825730
H      0.94832250     1.68545386    -0.03859115
H     -0.77569475     1.81042553    -0.13923546
H     -2.04261944    -0.30978305    -0.73701028
H     -0.34693571    -2.29833502    -0.02858443
H     -1.41462133    -0.75320063     2.22650436
H     -2.37769781     0.57401080     1.53921593
H     -3.06937547    -2.11472854     1.19334693
      21
Molecule       1687 -1891.62541180   CC(C)C(C)CO
C     -0.01887155     1.52777661     0.05994685
C     -0.02871537    -0.00781868    -0.01288072
C     -1.48291194    -0.50660891     0.04385419
C      0.73972084    -0.53119441    -1.25338727
C      2.17510785     0.01262655    -1.33690090
C      0.77183422    -2.06368987    -1.29960057
O      1.41099076    -2.46365124    -2.50636819
H      0.99071451     1.93397891     0.15488802
H     -0.47359554     1.96481359    -0.83759168
H     -0.59593084     1.87426446     0.92353542
H      0.49246063    -0.38573141     0.88018105
H     -2.02772779    -0.22819894    -0.86644797
H     -1.55579893    -1.59115319     0.15771201
H     -2.00866873    -0.05629476     0.89222716
H      0.19529823    -0.20181036    -2.15083236
H      2.71387186    -0.48191730    -2.14717540
H      2.19584898     1.08895191    -1.52267511
H      2.71909354    -0.17811902    -0.40297202
H      1.31765117    -2.44294247    -0.41823092
H     -0.24623966    -2.47281885    -1.25881564
H      1.44338276    -3.42411692    -2.52296566
      19
Molecule       1688 -1709.89804207   CC(C)C(O)CO
C     -0.10521079     1.53418642    -0.00689696
C     -0.01065999     0.00232677     0.03314682
C      0.85571073    -0.45991242     1.21443924
C     -1.41096977    -0.63112273     0.05949956
O     -2.20664622    -0.20507600    -1.05859583
C     -1.42257846    -2.16448889     0.08902407
O     -2.74080333    -2.65595538    -0.01211850
H      0.88425682     1.98260848    -0.14063443
H     -0.75296636     1.87027660    -0.81959655
H     -0.52176324     1.91959344     0.93124645
H      0.47667777    -0.33667759    -0.89593866
H      0.36965203    -0.22837689     2.16951322
H      1.05650858    -1.53444602     1.19074954
H      1.82077018     0.05616951     1.20327501
H     -1.96325363    -0.26482352     0.93435009
H     -1.69909893    -0.38630164    -1.85935467
H     -0.78499767    -2.54316889    -0.73327187
H     -1.00433731    -2.54270776     1.02651876
H     -3.18096974    -2.06472100    -0.63762433
      19
Molecule       1689 -1707.09181972   CC(O)C(C)CO
C     -0.15454656     1.52724470    -0.06046880
C      0.03197951     0.00902195    -0.00323141
O      0.73917361    -0.46751208    -1.14990608
C      0.79526237    -0.49205806     1.23641140
C      0.75625063    -2.02465911     1.31153102
C      2.24234630     0.03233605     1.28206996
O      2.92626038    -0.33938821     2.47274439
H      0.80217321     2.04546825    -0.16634690
H     -0.77953867     1.80187230    -0.91844906
H     -0.65434027     1.89585840     0.84120638
H     -0.96970859    -0.45305022     0.02790138
H      0.27174190    -0.16729407    -1.93521327
H      0.27585550    -0.09062916     2.11667874
H      1.25425235    -2.46917179     0.44445372
H      1.24105073    -2.38619516     2.22356897
H     -0.27539941    -2.39126599     1.32754862
H      2.78284488    -0.30166039     0.38644498
H      2.24827705     1.12607289     1.27868400
H      3.14541459    -1.27297187     2.40751759
      17
Molecule       1690 -1524.53237243   CC(O)C(O)CO
C     -0.00441659     1.55279330     0.00866163
C      0.00755836     0.02838253     0.05486100
O      0.73196781    -0.46746985     1.17902875
C     -1.40836384    -0.56163906     0.03068549
O     -2.06040026    -0.09643067    -1.13767150
C     -1.39827514    -2.08741746     0.04479095
O     -2.76091045    -2.48983400    -0.09903366
H      1.01833770     1.93932588     0.00459072
H     -0.52781982     1.90530720    -0.88263343
H     -0.52426429     1.96086543     0.88546989
H      0.54480817    -0.35592342    -0.82076403
H      0.38798098    -0.02589574     1.96358472
H     -1.94767374    -0.21688262     0.93361287
H     -2.82002833    -0.68106219    -1.25667009
H     -0.79015112    -2.45154547    -0.79674066
H     -0.95983714    -2.45734889     0.97884918
H     -2.78399298    -3.42887402    -0.30110024
      23
Molecule       1691 -2079.43648584   CCC(C)C(C)C
C     -0.05979319     1.58727218     0.10087732
C      0.05611008     0.05954270     0.03456279
C      0.73212431    -0.48789789    -1.24133855
C      2.19983130    -0.03390290    -1.31032044
C      0.59500984    -2.03211486    -1.34894266
C     -0.87100792    -2.48611546    -1.45468481
C      1.38113749    -2.61544970    -2.53532673
H      0.91582511     2.07939972     0.14998644
H     -0.58640755     1.98075807    -0.77620992
H     -0.62250896     1.89410466     0.98841364
H      0.61011297    -0.30399077     0.91167450
H     -0.95203586    -0.35647074     0.12107223
H      0.20587216    -0.05583979    -2.10768966
H      2.66358329    -0.28631780    -2.26656704
H      2.28861333     1.04881144    -1.18845423
H      2.79210384    -0.50528393    -0.51582760
H      1.01643634    -2.46185955    -0.42707937
H     -0.92857311    -3.57472506    -1.55752267
H     -1.46660956    -2.21203376    -0.58078566
H     -1.35139444    -2.04713203    -2.33785878
H      2.45934969    -2.47070917    -2.43600325
H      1.20170741    -3.69228484    -2.62029758
H      1.06588584    -2.15488228    -3.47998908
      21
Molecule       1692 -1895.49651771   CCC(C)C(C)O
C      0.07241136     1.57107846     0.06585520
C     -0.02929723     0.04331873     0.02505268
C     -1.46168060    -0.51440655    -0.08124219
C     -2.16943981    -0.04752369    -1.36249999
C     -1.43257269    -2.05720424     0.04501810
C     -2.81097924    -2.69634770     0.22470143
O     -0.72263280    -2.66648509    -1.03431832
H      1.10789195     1.88627391     0.22937449
H     -0.26342426     2.03325511    -0.86753352
H     -0.53235834     1.98919558     0.87925000
H      0.56045781    -0.35204661    -0.81019949
H      0.42957722    -0.36408381     0.93541521
H     -2.03534910    -0.14153845     0.78059645
H     -3.18791657    -0.44076354    -1.43787475
H     -2.24545634     1.04204286    -1.39842931
H     -1.61477098    -0.36251022    -2.25430691
H     -0.82851283    -2.29931131     0.92861152
H     -3.45051918    -2.52896043    -0.64951877
H     -2.70617077    -3.77628984     0.36069453
H     -3.32774783    -2.28541458     1.09820784
H     -1.28239986    -2.61942111    -1.81646060
      21
Molecule       1693 -1896.66494035   CCC(O)C(C)C
C      0.06655865     1.60228584     0.07472518
C     -0.03427211     0.07688845    -0.01560135
C      0.69474403    -0.50215606    -1.23674656
O      2.05562720    -0.06376097    -1.26111172
C      0.61223035    -2.04034876    -1.35188988
C     -0.83393482    -2.55640769    -1.38895219
C      1.38749831    -2.53271315    -2.58241344
H      1.11092526     1.92295290     0.08757197
H     -0.41301574     2.07788685    -0.78809315
H     -0.42417044     1.97760071     0.97787655
H      0.38582229    -0.38115320     0.89291970
H     -1.08821691    -0.21851589    -0.04535480
H      0.25843971    -0.06520780    -2.14653529
H      2.48389670    -0.41263885    -0.47072481
H      1.09771360    -2.45350189    -0.45257189
H     -0.84849591    -3.63738642    -1.56124090
H     -1.37347871    -2.36508461    -0.45783552
H     -1.39508361    -2.08727657    -2.20635236
H      2.40656366    -2.14152260    -2.58798892
H      1.42948210    -3.62642754    -2.60605659
H      0.89762675    -2.19968991    -3.50563288
      19
Molecule       1694 -1713.51563415   CCC(O)C(C)O
C      0.00946038     1.62591032     0.07617273
C     -0.00703133     0.09631763     0.08817021
C     -1.42266329    -0.48218261    -0.04926653
O     -2.06967370    -0.01868144    -1.22778061
C     -1.42612468    -2.02136565    -0.03361480
C     -2.83593168    -2.59859963     0.05419149
O     -0.78176092    -2.40308676    -1.25556271
H      1.03198643     2.01213445     0.12720706
H     -0.45888386     2.00497565    -0.83565721
H     -0.54492843     2.03511084     0.92871612
H      0.60856892    -0.29817102    -0.72890028
H      0.43558251    -0.27967779     1.02019599
H     -2.03720930    -0.12710152     0.78825469
H     -1.68648092    -0.54035329    -1.94558863
H     -0.82952561    -2.36874183     0.82465554
H     -3.46052912    -2.18506635    -0.74157948
H     -2.81983827    -3.69143906    -0.03495511
H     -3.29449335    -2.35482988     1.01791381
H     -0.96621950    -3.33237217    -1.41932141
      21
Molecule       1695 -1890.28756161   COC(C)C(C)C
C      0.02908687     1.37693410     0.10257108
O     -0.04433968    -0.02016657    -0.04110339
C      0.65422622    -0.54973295    -1.16629280
C      2.15444009    -0.64286945    -0.87102415
C     -0.00035931    -1.90661762    -1.48638875
C     -1.49395336    -1.73164523    -1.79395167
C      0.70504537    -2.63798975    -2.63689588
H      1.04911256     1.73341017     0.31031621
H     -0.33872634     1.89914819    -0.79505372
H     -0.60640639     1.64748119     0.95009819
H      0.49867512     0.12220766    -2.02978741
H      2.34236808    -1.37035467    -0.07445702
H      2.71861384    -0.94277408    -1.75790050
H      2.54990260     0.32379583    -0.54627850
H      0.09310535    -2.51643135    -0.57679789
H     -1.97815073    -2.70312296    -1.93681256
H     -2.00008825    -1.20673387    -0.98209802
H     -1.63616344    -1.15360628    -2.71579171
H      1.73668003    -2.90527240    -2.39330482
H      0.17387028    -3.56368229    -2.88003365
H      0.72150492    -2.02262672    -3.54500451
      19
Molecule       1696 -1705.00535074   COC(C)C(C)O
C      0.01966841     1.39207049    -0.13659450
O     -0.03321611     0.01305773     0.14220913
C     -1.32395134    -0.57234746     0.04219120
C     -1.78925593    -0.71607023    -1.40717772
C     -1.23767809    -1.93704588     0.75463696
C     -0.75590489    -1.81647601     2.19752351
O     -2.48699530    -2.61847103     0.67462087
H      1.03810985     1.72497722     0.07989500
H     -0.20405261     1.62163914    -1.18814503
H     -0.67990409     1.96140007     0.49606638
H     -2.04868957     0.05334765     0.59823742
H     -2.72347788    -1.28036369    -1.43891605
H     -1.95542364     0.25580764    -1.87998910
H     -1.03552457    -1.25802145    -1.98803798
H     -0.53756275    -2.56358484     0.18858580
H     -1.44889323    -1.19867349     2.78465845
H     -0.70372557    -2.80546336     2.66080218
H      0.22767916    -1.34534988     2.23879896
H     -3.09101468    -2.18984933     1.29131543
      17
Molecule       1697 -1660.43084311   CC1(CCC1)C#C
C     -0.08436919     1.53961463    -0.00570899
C     -0.02291309     0.00439626    -0.00166531
C      1.14644985    -0.54566269    -0.89620232
C      2.03012957    -0.67954797     0.37128055
C      0.75426170    -0.55572661     1.24429532
C     -1.33643517    -0.56743914    -0.24500922
C     -2.42077471    -1.04900911    -0.44596118
H      0.90771074     1.96478714     0.17805293
H     -0.44312938     1.91056231    -0.97047261
H     -0.76247199     1.90236520     0.77253883
H      0.89322111    -1.51460312    -1.33105278
H      1.49103895     0.11940880    -1.69222206
H      2.60846059    -1.59980328     0.47291606
H      2.71013493     0.16630870     0.49984852
H      0.79314402     0.10150648     2.11678930
H      0.36492582    -1.52815194     1.55230885
H     -3.37710065    -1.47475148    -0.62306633
      16
Molecule       1698 -1578.99517426   CC1(CCC1)C#N
C     -0.08241950     1.56795598    -0.00216270
C     -0.02425397     0.03411687    -0.00069383
C      1.12578893    -0.53897406    -0.90236382
C      2.00644825    -0.70243333     0.36424930
C      0.73589386    -0.55171754     1.24148932
C     -1.34837848    -0.52668102    -0.24484244
N     -2.39313764    -0.98426671    -0.43758013
H      0.91399587     1.98093928     0.18147159
H     -0.43782727     1.94452855    -0.96561514
H     -0.75501801     1.93417370     0.77877140
H      0.85193769    -1.49762618    -1.34694179
H      1.48074603     0.12772756    -1.69143259
H      2.55817388    -1.63891305     0.45902273
H      2.70850471     0.12407028     0.49684419
H      0.78891761     0.10509857     2.11263626
H      0.32506659    -1.51485529     1.55010641
      15
Molecule       1699 -1452.86075092   CC1(CCN1)C#N
C     -0.12429667     1.57267544     0.00099170
C     -0.01528931     0.04286904    -0.01740046
C      0.78424372    -0.52176440    -1.23748184
C      1.96922704    -0.68760170    -0.25601966
N      1.02448171    -0.52951961     0.87518983
C     -1.34352069    -0.55321680     0.19692062
N     -2.39391602    -1.01155406     0.34687969
H      0.85435467     2.01876550    -0.20061190
H     -0.82965589     1.92509154    -0.75758617
H     -0.47513686     1.92211724     0.97703494
H      0.38715374    -1.46958034    -1.60007461
H      0.91177819     0.16739589    -2.07261532
H      2.48835048    -1.65015664    -0.26590882
H      2.71483986     0.11253376    -0.34798353
H      1.31821162     0.08178515     1.62987259
      15
Molecule       1700 -1472.35433257   CC1(CCO1)C#C
C     -0.22570045     1.64747075    -0.03059466
C      0.01915032     0.14259009    -0.05231077
C      0.83651314    -0.41473647    -1.25847273
C      1.85722720    -0.84826806    -0.19221924
O      1.09505116    -0.22415952     0.86257325
C     -1.20542899    -0.60105385     0.23781930
C     -2.21660934    -1.20997267     0.46586158
H      0.70505806     2.17816724    -0.24891067
H     -0.98009737     1.92406569    -0.77348377
H     -0.58190258     1.95497036     0.95628703
H      0.35447016    -1.21351672    -1.82063314
H      1.18208346     0.36167048    -1.94317965
H      1.94258544    -1.93180145    -0.04588789
H      2.86250093    -0.42032652    -0.27522578
H     -3.10649167    -1.75075817     0.67523946
      14
Molecule       1701 -1389.34549748   CC1(CCO1)C#N
C     -0.25921467     1.64176361    -0.02717157
C      0.04180635     0.14970417    -0.04998160
C      0.84186642    -0.41167953    -1.26242166
C      1.86364937    -0.85650719    -0.19967323
O      1.11466150    -0.20267453     0.85377415
C     -1.17216077    -0.63189679     0.25528234
N     -2.12492924    -1.24628641     0.47998138
H      0.65177439     2.19762082    -0.26248650
H     -1.03307088     1.89031012    -0.75961932
H     -0.60833312     1.94170800     0.96439184
H      0.35418105    -1.20136561    -1.83234017
H      1.18906625     0.37094297    -1.93829928
H      1.92405604    -1.93865043    -0.03962442
H      2.87471266    -0.44704528    -0.28776793
      15
Molecule       1702 -1469.53053996   CC1(COC1)C#C
C     -0.09962692     1.56037612    -0.00407738
C     -0.01809765     0.02869114    -0.00053591
C      1.18514543    -0.52358257    -0.82538793
O      1.94358178    -0.77754624     0.37014452
C      0.79524560    -0.53964820     1.20305988
C     -1.30925224    -0.58446618    -0.25355720
C     -2.37861703    -1.09313654    -0.46322344
H      0.88895099     1.98810479     0.18932991
H     -0.45530735     1.92721582    -0.97127480
H     -0.78959072     1.91344274     0.76783239
H      0.96158649    -1.44368096    -1.37851259
H      1.68009883     0.19537644    -1.48836603
H      1.00704336     0.16764547     2.01318211
H      0.38526727    -1.46742708     1.61977435
H     -3.32152437    -1.54520939    -0.64836560
      14
Molecule       1703 -1386.80471164   CC1(COC1)C#N
C     -0.11194473     1.56819868    -0.00715104
C     -0.01207446     0.03934096     0.00134598
C      1.18027391    -0.52773587    -0.82764574
O      1.93181828    -0.79888291     0.36707646
C      0.79197152    -0.54181209     1.20395410
C     -1.30588354    -0.58161234    -0.25023719
N     -2.33188379    -1.07578312    -0.44979917
H      0.87468744     1.99942795     0.18441648
H     -0.46934491     1.93061031    -0.97503251
H     -0.80201436     1.91855203     0.76546002
H      0.94629223    -1.43978571    -1.38907557
H      1.68050639     0.19319158    -1.48321857
H      1.01334405     0.16900860     2.00736712
H      0.36977140    -1.46068393     1.62728319
      15
Molecule       1704 -1456.66094826   NC1(CCC1)C#N
N      0.16582832     1.54935961    -0.24509879
C     -0.03394229     0.13038175     0.02534783
C      0.12916964    -0.29440124     1.52142471
C     -1.18397878    -1.11233912     1.41123588
C     -1.52585137    -0.32907453     0.11696275
C      0.74631371    -0.73840300    -0.87266908
N      1.37478072    -1.38585955    -1.59724564
H      1.15237231     1.78274497    -0.15695324
H     -0.08705676     1.75677792    -1.20870361
H      1.04488158    -0.82145761     1.79306177
H      0.01465754     0.59351658     2.14701091
H     -0.99434824    -2.16989399     1.21388256
H     -1.88883563    -1.03252824     2.23987015
H     -2.14596743     0.54825260     0.31348731
H     -1.92968208    -0.88377459    -0.73117175
      14
Molecule       1705 -1328.57308794   NC1(CNC1)C#N
N     -0.03570927     1.50893966    -0.00265339
C      0.00326299     0.05241284    -0.01611361
C      0.18097712    -0.54275291     1.41571844
N     -1.27905815    -0.76145533     1.49387629
C     -1.42579979    -0.57298630     0.03490646
C      0.89656949    -0.49716691    -1.04355789
N      1.60958490    -0.89249177    -1.86460282
H      0.89778859     1.88061063     0.15307496
H     -0.33773695     1.85737056    -0.90884541
H      0.79352184    -1.45235787     1.41539189
H      0.57322580     0.16339815     2.15451355
H     -1.55361170    -1.67519535     1.83336419
H     -2.23022495     0.11065388    -0.25468131
H     -1.49778824    -1.49547315    -0.55367488
      13
Molecule       1706 -1263.53361400   NC1(COC1)C#N
N     -0.01101079     1.50400025    -0.03366166
C     -0.00426665     0.04727617    -0.00713366
C      0.12898918    -0.52641554     1.43170991
O     -1.24447206    -0.94511627     1.44463486
C     -1.43382872    -0.55835384     0.07480704
C      0.88027340    -0.55683775    -1.01167771
N      1.58832587    -0.99059259    -1.81699128
H      0.93019590     1.85949322     0.11559434
H     -0.29900158     1.83436316    -0.95150932
H      0.82263988    -1.36852915     1.53218578
H      0.34353510     0.23786710     2.18580622
H     -2.22814702     0.18530867    -0.04703097
H     -1.61083373    -1.41826039    -0.58065645
      15
Molecule       1707 -1474.54559564   OC1(CCC1)C#C
O      0.16348129     1.52737701    -0.26571452
C      0.00363899     0.14998149     0.01652514
C      0.15298277    -0.29927140     1.51323812
C     -1.16309547    -1.10569584     1.36439398
C     -1.49318531    -0.26824193     0.10167405
C      0.79118751    -0.67462714    -0.89566663
C      1.47309609    -1.33054923    -1.63854086
H      1.09010141     1.68513111    -0.47683688
H      1.06329294    -0.83265659     1.79264994
H      0.02686336     0.57864769     2.15197529
H     -0.97352528    -2.15361821     1.12063847
H     -1.87276993    -1.06070806     2.19189517
H     -2.08461195     0.61926540     0.34032701
H     -1.92173211    -0.77055303    -0.76653562
H      2.06358742    -1.91406638    -2.30106171
      14
Molecule       1708 -1391.60892414   OC1(CCC1)C#N
O      0.19935016     1.45532161    -0.32929168
C      0.00053713     0.10823022     0.02416347
C      0.14220900    -0.30063961     1.53030613
C     -1.19622732    -1.07601890     1.40800611
C     -1.50110665    -0.28264525     0.10993645
C      0.77109159    -0.78224196    -0.85883929
N      1.40602144    -1.46420240    -1.54353525
H      1.14615438     1.62989026    -0.38368718
H      1.03846072    -0.84856691     1.82535245
H      0.04248281     0.60155386     2.13866342
H     -1.03775736    -2.13877271     1.21195263
H     -1.90563962    -0.97316915     2.22976508
H     -2.07447538     0.62673649     0.30413446
H     -1.93109001    -0.81065765    -0.74161027
      13
Molecule       1709 -1262.93183242   OC1(CNC1)C#N
O     -0.04262725     1.44590219    -0.05653855
C      0.01085622     0.04104962    -0.00010802
C      0.17898614    -0.56675831     1.43097590
N     -1.28630932    -0.75028026     1.50490656
C     -1.42923030    -0.54013510     0.04692577
C      0.90999251    -0.49713291    -1.02724220
N      1.64161124    -0.90839501    -1.82237162
H      0.84907199     1.79468960     0.05841513
H      0.77207681    -1.48963960     1.42852690
H      0.58839660     0.12869694     2.17165705
H     -1.58382597    -1.65997529     1.83538916
H     -2.19836728     0.18362363    -0.23742637
H     -1.53580271    -1.45030577    -0.55446439
      13
Molecule       1710 -1282.19260806   OC1(COC1)C#C
O      0.02051017     1.44581815    -0.08952430
C      0.01427219     0.03593949    -0.00053346
C      0.13115183    -0.56107449     1.43835477
O     -1.17877837    -1.14681071     1.34655646
C     -1.43261391    -0.51692709     0.07907323
C      0.88616773    -0.57515933    -0.99268993
C      1.63840406    -1.05042885    -1.80133378
H      0.91268535     1.72919183    -0.31627027
H      0.91220184    -1.31100283     1.59932936
H      0.18983879     0.22456584     2.20196388
H     -2.16698870     0.29438975     0.14898561
H     -1.72830548    -1.23258224    -0.69377227
H      2.29183353    -1.47938430    -2.52084224
      12
Molecule       1711 -1197.81768486   OC1(COC1)C#N
O      0.01563617     1.43998576    -0.10407851
C      0.01227805     0.04001359     0.00942073
C      0.13029262    -0.55861430     1.44534467
O     -1.19631096    -1.10438494     1.37009500
C     -1.42942330    -0.52165630     0.07709833
C      0.89404681    -0.58009239    -0.98517695
N      1.61786012    -1.04455519    -1.75745844
H      0.92710056     1.75235529    -0.14330419
H      0.89198753    -1.33072716     1.59386875
H      0.22485784     0.22502861     2.20660305
H     -2.16871482     0.28671365     0.09973144
H     -1.70021196    -1.26610910    -0.67721343
      17
Molecule       1712 -1636.38028770   CC1(CCC1)C=O
C     -0.05984831     1.59597571     0.01636058
C     -0.00669807     0.07303228     0.01493564
C      1.12149968    -0.52993097    -0.89560150
C      2.01582292    -0.72454840     0.35516155
C      0.75642187    -0.54460782     1.24039344
C     -1.36503528    -0.53796615    -0.22125010
O     -2.39005227     0.07155009    -0.39175808
H      0.93330835     2.02246166     0.18812113
H     -0.43596855     1.97210641    -0.93944098
H     -0.73150499     1.96020035     0.79912284
H      0.82146599    -1.48451961    -1.33981964
H      1.48538501     0.12311379    -1.69235468
H      2.55206181    -1.67209799     0.44031245
H      2.73515023     0.08790570     0.48367768
H      0.83348003     0.09685140     2.12146418
H      0.32804888    -1.50438022     1.54688624
H     -1.35812380    -1.65540438    -0.22814528
      15
Molecule       1713 -1448.89300855   CC1(CCO1)C=O
C     -0.12003676     1.72816289     0.14069090
C      0.05763772     0.22583151    -0.00135584
C      0.70385792    -0.33008529    -1.28591244
C      1.76425576    -0.91369961    -0.33277333
O      1.15039363    -0.28070756     0.81878513
C     -1.20141585    -0.51034512     0.43999123
O     -1.94245419    -1.11694086    -0.28832709
H      0.82265715     2.23651146    -0.08006353
H     -0.88949918     2.09095927    -0.54907841
H     -0.41794437     1.98890174     1.16187694
H      0.08269126    -1.04420405    -1.82637083
H      1.07200059     0.43559186    -1.97014636
H      1.76552315    -2.00591572    -0.24069492
H      2.79211230    -0.56520096    -0.47787652
H     -1.36607115    -0.45905803     1.54038750
      15
Molecule       1714 -1444.53809283   CC1(COC1)C=O
C      0.02939259     1.68763676    -0.22424513
C      0.01788193     0.17038596    -0.05590387
C      1.18176876    -0.60891817    -0.74397652
O      1.59108137    -1.18069175     0.50569992
C      0.60439277    -0.42321588     1.24140559
C     -1.33194968    -0.39182954    -0.44604789
O     -2.01611208    -1.10780735     0.23783006
H      1.03076594     2.08694995    -0.03851641
H     -0.26452096     1.97601019    -1.24005167
H     -0.66350561     2.16895636     0.47412418
H      0.89550244    -1.37247438    -1.47902220
H      1.95212501     0.03899969    -1.18413129
H      1.06785211     0.30974108     1.91321679
H     -0.07979622    -1.06690748     1.80196068
H     -1.66234575    -0.08939967    -1.46825081
      15
Molecule       1715 -1454.53055361   OC1(CCC1)C=O
O      0.24008480     1.50856141    -0.25208550
C     -0.01169426     0.17077287     0.02839692
C      0.14455563    -0.29423815     1.51761686
C     -1.17585708    -1.09618121     1.38563156
C     -1.51195080    -0.27694079     0.11288856
C      0.77327548    -0.71217401    -0.90812176
O      1.50061852    -0.25800354    -1.75983843
H      0.86806001     1.51363677    -0.99280505
H      1.05633811    -0.82832514     1.79788078
H      0.03576653     0.58367495     2.15821709
H     -1.00150006    -2.15317810     1.16700864
H     -1.87992940    -1.03152352     2.21669441
H     -2.11548300     0.60613067     0.33395924
H     -1.94382080    -0.79700243    -0.74627683
H      0.64882238    -1.80641646    -0.77531065
      13
Molecule       1716 -1262.32314824   OC1(COC1)C=O
O      0.10425315     1.48627214    -0.07548696
C     -0.00426856     0.11095000     0.02163148
C      0.13576938    -0.54380618     1.42820792
O     -1.05715422    -1.32124649     1.21717370
C     -1.42932210    -0.51553125     0.08389108
C      0.86532928    -0.57298946    -1.00569084
O      1.54272206     0.05621203    -1.78206136
H      0.72867444     1.65497486    -0.80041941
H      1.01087888    -1.17068495     1.63240761
H      0.02091996     0.20769677     2.21974953
H     -2.17872293     0.24744489     0.33034781
H     -1.77596587    -1.12034662    -0.76140567
H      0.84274765    -1.68086581    -1.00240728
      19
Molecule       1717 -1754.45811697   CC1(CO)CCC1
C     -0.31206581     1.67254230     0.02600313
C      0.03138154     0.18693394     0.02463225
C     -1.21683912    -0.66173474    -0.20267909
O     -1.75205117    -0.34658423    -1.48124116
C      1.20527298    -0.26274248    -0.90355003
C      1.78807208    -1.10453815     0.26388035
C      0.84638269    -0.35150056     1.24308077
H      0.58689275     2.28182487     0.16601685
H     -0.78248531     1.96204871    -0.91789702
H     -1.01000574     1.91490216     0.83716539
H     -0.95838279    -1.73108433    -0.13947252
H     -1.94740558    -0.45301802     0.59715131
H     -2.53419472    -0.88691233    -1.62355677
H      0.92078438    -0.78704668    -1.81839207
H      1.85253896     0.57649778    -1.17340677
H      1.54426703    -2.16698843     0.18073186
H      2.86120498    -1.01901453     0.44914666
H      1.35575967     0.45734168     1.77468139
H      0.29959402    -0.95087075     1.97841530
      17
Molecule       1718 -1571.67276627   CC1(CO)CCO1
C     -0.29837672     1.69547503    -0.17088828
C     -0.05689345     0.19763334    -0.12841923
C     -1.33814195    -0.59649276     0.14133260
O     -1.80740586    -0.34364036     1.44952810
C      0.87019154    -0.41121204    -1.20755120
C      1.74633321    -0.84981095    -0.01932450
O      0.90227546    -0.15321517     0.92463671
H      0.64955061     2.23797378    -0.21844982
H     -0.89696066     1.95852662    -1.05016673
H     -0.84382225     2.01099062     0.72249635
H     -2.13227510    -0.30166845    -0.55393688
H     -1.13846611    -1.66986771    -0.01176165
H     -1.04036852    -0.47922814     2.02204705
H      0.43625633    -1.21096662    -1.81130071
H      1.33261338     0.32635123    -1.86563846
H      1.77023276    -1.92986052     0.17101712
H      2.77254614    -0.46659200    -0.00211572
      17
Molecule       1719 -1564.40495160   CC1(CO)COC1
C     -0.14235890     1.62160837     0.04089185
C     -0.00657571     0.10489027     0.01795637
C     -1.34325154    -0.58538321    -0.22876143
O     -1.82017554    -0.17855809    -1.50331420
C      1.12288065    -0.49445500    -0.85707734
O      1.64400039    -1.24887307     0.25909219
C      0.77370348    -0.56070142     1.17781358
H      0.82965200     2.10309249     0.18600703
H     -0.57232180     1.98220514    -0.89727596
H     -0.80191391     1.94260622     0.85586436
H     -1.20007895    -1.67644851    -0.18798417
H     -2.05234391    -0.31137247     0.57044817
H     -2.64224940    -0.64324276    -1.68323846
H      0.80876348    -1.13671909    -1.68661711
H      1.84978012     0.24172458    -1.22610776
H      1.32267430     0.14710668     1.81470161
H      0.21556339    -1.25495403     1.81966105
      21
Molecule       1720 -1942.16690696   CCC1(C)CCC1
C     -0.07696581     1.68550138     0.00184393
C     -0.22110507     0.16234695    -0.09687509
C      0.68872813    -0.50962744    -1.13075828
C      0.39087079    -0.04171871    -2.55834590
C      2.22310146    -0.48626078    -0.81786962
C      2.29636810    -2.00213529    -1.14145190
C      0.74911919    -2.07069484    -1.04524535
H      0.96135721     1.97334084     0.20122549
H     -0.38888554     2.18684346    -0.91935894
H     -0.69180636     2.08315618     0.81534247
H     -0.00804272    -0.27803149     0.88608365
H     -1.26631569    -0.09301019    -0.32216362
H      0.58427225     1.02869489    -2.68329681
H      1.01414265    -0.57243763    -3.28611406
H     -0.65707512    -0.22832317    -2.82170582
H      2.84146815     0.18560445    -1.41993143
H      2.42069807    -0.27971567     0.23878332
H      2.66185601    -2.19589468    -2.15337921
H      2.86447596    -2.62994122    -0.45120334
H      0.41075720    -2.43905991    -0.07176456
H      0.22054017    -2.62646165    -1.82526299
      19
Molecule       1721 -1757.92887184   CCC1(C)CCO1
C     -0.01150370     1.58338100    -0.08390728
C     -0.20089954     0.07475666     0.10185939
C      0.66455933    -0.53052213     1.21116887
C      0.34509679     0.01168804     2.59782880
C      0.82780746    -2.07248429     1.12330966
C      2.29273869    -1.76349304     0.76516456
O      2.08345627    -0.34567453     0.90547572
H      1.04947758     1.81574306    -0.21328859
H     -0.54864460     1.93532519    -0.96973003
H     -0.38287891     2.15363417     0.77293962
H     -1.25325872    -0.15945756     0.31142573
H      0.05131920    -0.43571674    -0.83541975
H     -0.70286820    -0.17786493     2.85613949
H      0.97871306    -0.46717190     3.34970673
H      0.52208514     1.08968946     2.64741917
H      0.68168142    -2.60280555     2.06622421
H      0.23863024    -2.55849526     0.34323466
H      3.04760181    -2.13744606     1.46768215
H      2.59912247    -2.03554266    -0.25287901
      19
Molecule       1722 -1752.19406281   CCC1(C)COC1
C      0.09158025     1.51044627    -0.16495315
C     -0.05867197     0.00305316     0.06701708
C     -1.50612113    -0.50732517     0.09800881
C     -2.33810139     0.11766272     1.21436693
C     -2.18510398    -0.55180791    -1.29845620
O     -2.11921223    -1.99012486    -1.34295762
C     -1.59681750    -2.05368778    -0.00188124
H      1.14701641     1.78428113    -0.25598662
H     -0.40989180     1.82516711    -1.08709329
H     -0.32903811     2.09536770     0.65843408
H      0.47814429    -0.53686117    -0.72326442
H      0.43078111    -0.27280139     1.01104959
H     -2.44665466     1.19881786     1.08139526
H     -3.34380822    -0.31383029     1.24244788
H     -1.87356740    -0.05196472     2.19287908
H     -3.22133741    -0.18766798    -1.32354762
H     -1.62859671    -0.09032521    -2.12426930
H     -0.64352259    -2.59607151     0.04399850
H     -2.30672929    -2.52310748     0.69303758
      19
Molecule       1723 -1758.89084386   CCC1(O)CCC1
C      0.12978318     1.42830111    -0.25397261
C     -0.09219501    -0.07491480    -0.05505600
C     -1.55839658    -0.47202623     0.15757339
O     -2.10696029     0.15365627     1.30416141
C     -2.42500604    -0.42384041    -1.14435857
C     -2.23799774    -1.95904807    -1.28388143
C     -1.77257916    -2.00533601     0.19654674
H      1.18390469     1.64564190    -0.44908980
H     -0.44892695     1.81603966    -1.09961318
H     -0.15070126     1.99874302     0.63887384
H      0.29756228    -0.61961503    -0.92389943
H      0.48028677    -0.41882653     0.81521866
H     -2.04652814     1.10752095     1.18629066
H     -3.45605799    -0.15881079    -0.89699132
H     -2.08014227     0.20843347    -1.96722955
H     -3.12250573    -2.54381196    -1.54329488
H     -1.43852286    -2.21972020    -1.98232223
H     -0.90534879    -2.62307253     0.44517927
H     -2.59109928    -2.24770695     0.87827648
      17
Molecule       1724 -1568.39842186   CCC1(O)COC1
C      0.07814567     1.51929129     0.13150501
C     -0.02472831     0.00651841    -0.08018976
C      0.67913060    -0.48285772    -1.34119671
O      0.08995529     0.17422359    -2.43700965
C      2.23090322    -0.50702227    -1.25667440
O      2.22892268    -1.93658139    -1.07915548
C      0.83253206    -2.02463723    -1.42381970
H      1.12034320     1.83934855     0.24057099
H     -0.35070295     2.05736201    -0.71689019
H     -0.45539047     1.82146192     1.03742854
H      0.40060770    -0.53007080     0.77568571
H     -1.07910062    -0.28852154    -0.14884278
H      0.53899831    -0.10638632    -3.24130378
H      2.72170473    -0.20499108    -2.19486605
H      2.70889892     0.01491260    -0.42021348
H      0.26380060    -2.63234520    -0.71060038
H      0.67849371    -2.42096587    -2.43913933
      19
Molecule       1725 -1752.21916318   COC1(C)CCC1
C      0.09956587     1.53174654    -0.01674612
O      0.26457074     0.13732127    -0.14637857
C      0.61497048    -0.55224037     1.03966210
C      1.99760051    -0.15505923     1.55542697
C     -0.47532030    -0.60944283     2.16009823
C     -0.26483556    -2.14661393     2.23049005
C      0.44972977    -2.08188590     0.85398983
H      1.04665860     2.05637120     0.17376818
H     -0.30803390     1.89229236    -0.96474545
H     -0.60566332     1.79058078     0.78740487
H      2.02214725     0.88335224     1.90058927
H      2.28815675    -0.78710136     2.40034410
H      2.74379345    -0.27590840     0.76347294
H     -0.30440697    -0.02855793     3.07029759
H     -1.45614102    -0.35425038     1.75000023
H      0.41126756    -2.43610246     3.03923265
H     -1.16088170    -2.76657175     2.29551502
H     -0.23414140    -2.27913834     0.02536023
H      1.36066581    -2.66997285     0.71660958
      17
Molecule       1726 -1560.72084351   COC1(C)COC1
C     -0.02050738     1.42912446     0.05373031
O     -0.15199897     0.03264987    -0.11039701
C      0.61388657    -0.53371938    -1.15056423
C      0.22273493    -0.03129640    -2.53596698
C      2.14657664    -0.63066801    -0.90161767
O      2.10417367    -2.06613037    -1.02461754
C      0.66160202    -2.06897910    -1.01466930
H      1.03138520     1.73345590     0.16278771
H     -0.46086163     1.99577864    -0.77810996
H     -0.55367679     1.68994007     0.97094966
H      0.46186315     1.02830829    -2.66884117
H      0.76545715    -0.59155772    -3.30282291
H     -0.85107462    -0.16753256    -2.69957774
H      2.81107166    -0.17424929    -1.64439261
H      2.44256389    -0.31102186     0.10642376
H      0.25022307    -2.41580710    -0.05900762
H      0.24290109    -2.65789052    -1.83836508
      17
Molecule       1727 -1572.46593824   OCC1(O)CCC1
O      0.00194524     1.29044288    -0.29919984
C     -0.05899971    -0.12251686    -0.11235263
C     -1.52425555    -0.46291982     0.12941857
O     -1.99472990     0.26156289     1.24207395
C     -2.39005001    -0.41974892    -1.17011971
C     -2.25524132    -1.96429348    -1.26636339
C     -1.78996310    -1.98346884     0.21632982
H      0.91970593     1.57007596    -0.24585890
H      0.32725517    -0.65901233    -0.99151248
H      0.52573604    -0.42960423     0.76724951
H     -1.63522060     1.15352323     1.14717554
H     -3.40826070    -0.11246249    -0.92082958
H     -2.02292581     0.18755123    -2.00056547
H     -3.15847842    -2.52770562    -1.50766736
H     -1.46489935    -2.27406826    -1.95537688
H     -0.94908735    -2.62850163     0.48882712
H     -2.61599179    -2.17010889     0.90664434
      15
Molecule       1728 -1381.10567065   OCC1(O)COC1
O     -0.06596267     1.39590905    -0.14208282
C     -0.01966094    -0.02132805    -0.00024119
C     -1.46670872    -0.48558738     0.06427482
O     -2.14451582     0.16710752     1.10367237
C     -2.17044433    -0.56330685    -1.31805759
O     -2.01777565    -2.00031284    -1.33545929
C     -1.63588385    -2.01448444     0.05488188
H      0.81737370     1.75182159    -0.01300497
H      0.49498914    -0.49918707    -0.84582248
H      0.49133647    -0.31017710     0.93024751
H     -1.82300601     1.07853382     1.09952961
H     -3.22316173    -0.25871616    -1.26494381
H     -1.68223204    -0.08213132    -2.17206787
H     -0.74472200    -2.62782360     0.23625227
H     -2.45051353    -2.34303222     0.71274031
      17
Molecule       1729 -1666.22338302   CC#CC1(C)CC1
C     -0.02433086     1.45456103    -0.01852617
C     -0.01072352    -0.00151871    -0.00662804
C     -0.00474967    -1.20681922     0.00651747
C      0.03268608    -2.64744543     0.00311698
C      1.21468049    -3.26080144    -0.73367774
C     -0.49510700    -3.36988722     1.23452517
C     -1.29670495    -3.38771346    -0.03659050
H      0.83623378     1.85373795    -0.56715860
H     -0.92921246     1.84441686    -0.49858515
H      0.01439547     1.86545471     0.99681665
H      2.16171010    -2.93916351    -0.28886368
H      1.17166043    -4.35374957    -0.69122100
H      1.21745715    -2.96016150    -1.78619070
H      0.02030430    -4.27697756     1.53221746
H     -0.85340664    -2.76246411     2.05690653
H     -2.20082250    -2.79242923    -0.07972669
H     -1.33167168    -4.30704283    -0.61164987
      16
Molecule       1730 -1542.40133207   CC#CC1(C)CN1
C     -0.00263615     1.45358614     0.02898906
C      0.01588487    -0.00203788     0.03441805
C      0.02964081    -1.20744818     0.04617708
C      0.06093821    -2.64945800     0.01885803
C      1.22035294    -3.27176284    -0.73626908
C     -0.55405774    -3.37584447     1.17286671
N     -1.23271291    -3.36830104    -0.12966011
H      0.91405403     1.85735392    -0.41483598
H     -0.84769836     1.84041088    -0.55156035
H     -0.08441632     1.85768848     1.04419743
H      2.17491669    -2.98838978    -0.28231179
H      1.13002881    -4.36071539    -0.72536882
H      1.22412328    -2.93696049    -1.77788032
H     -0.14181403    -4.33739884     1.46806898
H     -0.96381775    -2.78298321     1.98502679
H     -1.99214566    -2.69193131    -0.11354357
      15
Molecule       1731 -1478.27864947   CC#CC1(C)CO1
C     -0.00174237     1.45224516     0.01117144
C      0.02106097    -0.00264149     0.02298436
C      0.02457773    -1.20696280     0.03711056
C      0.07152408    -2.65091464     0.02612398
C      1.26780487    -3.26820583    -0.66888266
C     -0.64127120    -3.40241371     1.08080186
O     -1.18654127    -3.31132019    -0.23074779
H      0.71321545     1.85557927    -0.71416645
H     -0.99530467     1.82665347    -0.25861157
H      0.25243468     1.86366484     0.99428299
H      2.19783207    -2.94794923    -0.18957776
H      1.20341104    -4.35848149    -0.63238342
H      1.30054202    -2.95468156    -1.71635942
H     -0.26998501    -4.38529922     1.37126011
H     -1.17988338    -2.85676911     1.85345883
      15
Molecule       1732 -1478.15126505   CC#CC1(O)CC1
C      0.00492581     1.47457416    -0.00291701
C      0.00350820     0.01914532     0.00845298
C     -0.00844553    -1.18610011     0.00793457
C      0.03461110    -2.62623820     0.01446878
O      1.12755880    -3.20217766    -0.65732751
C     -0.51328925    -3.37952237     1.21700401
C     -1.23555605    -3.42579542    -0.10711208
H      0.75149574     1.86050680    -0.70592661
H     -0.96971728     1.87062993    -0.30939671
H      0.23595143     1.88708244     0.98563912
H      1.92951080    -2.87164096    -0.23694213
H      0.04451866    -4.26092670     1.51246101
H     -0.94632492    -2.80473009     2.02719104
H     -2.16740499    -2.88416128    -0.21309173
H     -1.15568812    -4.33537520    -0.69114210
      17
Molecule       1733 -1658.82755642   CC1(CC#C)CC1
C      0.02407530     1.57606226     0.30062855
C     -0.01116158     0.07810845     0.07491041
C     -1.35485177    -0.46531417    -0.41377403
C     -1.75352950     0.05463347    -1.71946374
C     -2.06749449     0.49241066    -2.79421962
C      1.23510401    -0.60599630    -0.42668385
C      0.78331702    -0.80850909     1.00230768
H      1.01498194     1.89967529     0.63315701
H     -0.21823177     2.11631675    -0.62036182
H     -0.70039785     1.87799335     1.06677499
H     -1.30869393    -1.56046623    -0.46189472
H     -2.13406347    -0.22634603     0.32345070
H     -2.35104598     0.87210596    -3.74423910
H      1.12394999    -1.43306446    -1.12002586
H      2.11515580     0.00290949    -0.60394991
H      1.35526631    -0.33386794     1.79273976
H      0.37116537    -1.77458524     1.27582742
      16
Molecule       1734 -1535.03939098   CC1(CC#C)CN1
C     -0.00620958     1.57279221    -0.23784071
C     -0.02797061     0.06772043    -0.07644043
C     -1.33605837    -0.51856707     0.45745027
C     -1.73610111     0.03415463     1.74784476
C     -2.05766763     0.50351911     2.80670031
C      0.79062765    -0.76629493    -0.99296467
N      1.17364669    -0.61563417     0.42524529
H      0.94926266     1.90828972    -0.65353319
H     -0.80181488     1.90857837    -0.91265922
H     -0.15922816     2.06738255     0.72651006
H     -2.13370122    -0.34410378    -0.27741802
H     -1.21676464    -1.60368047     0.54664528
H     -2.34471023     0.90482235     3.74677950
H      0.46120918    -1.76397762    -1.27222007
H      1.37893127    -0.25867979    -1.75328378
H      1.94201435     0.04544730     0.50989533
      15
Molecule       1735 -1472.49112964   CC1(CC#C)CO1
C      0.01196046     1.58504629    -0.28995205
C     -0.04982325     0.08527204    -0.11618077
C     -1.38006175    -0.48901676     0.37337785
C     -1.83060147     0.08134525     1.63867654
C     -2.19663009     0.56081774     2.67797164
C      0.83407049    -0.79116245    -0.89776436
O      1.10605663    -0.51277935     0.47886597
H      1.00807338     1.88874418    -0.61955460
H     -0.72126851     1.92054665    -1.03155208
H     -0.21191480     2.08662854     0.65586763
H     -2.14393679    -0.31778091    -0.39719069
H     -1.27125275    -1.57431047     0.47643999
H     -2.52028635     0.97419177     3.60087918
H      0.53205684    -1.81495077    -1.11739130
H      1.53089949    -0.35362161    -1.61164545
      16
Molecule       1736 -1577.40130021   CC1(CC#N)CC1
C      0.01117067     1.58048135     0.26085132
C     -0.01549646     0.07748478     0.06822289
C     -1.35494984    -0.48199528    -0.40763814
C     -1.74054742     0.01687734    -1.73032913
N     -2.03135896     0.42105038    -2.77318104
C      1.23337936    -0.61678682    -0.41480095
C      0.77618958    -0.79091869     1.01528166
H      0.99836537     1.91188007     0.59521038
H     -0.22046074     2.10359580    -0.67314538
H     -0.72029326     1.89708069     1.01392469
H     -1.31733066    -1.57593545    -0.45239654
H     -2.15063789    -0.22257993     0.30220918
H      1.12812945    -1.45857930    -1.09101538
H      2.10997728    -0.00696715    -0.60317335
H      1.34063205    -0.29678446     1.79867801
H      0.36483798    -1.75168918     1.30723113
      15
Molecule       1737 -1453.51022322   CC1(CC#N)CN1
C     -0.01836814     1.57041752    -0.18708693
C     -0.02609157     0.06085292    -0.07335570
C     -1.32143578    -0.55228492     0.45973053
C     -1.68655666    -0.03446360     1.77924756
N     -1.96669489     0.39561783     2.81450828
C      0.78126258    -0.74661984    -1.02338244
N      1.17888075    -0.63672164     0.39298217
H      0.92749778     1.92297309    -0.60928341
H     -0.82723242     1.92240012    -0.83708656
H     -0.15319600     2.03728528     0.79418124
H     -2.14811405    -0.35174397    -0.23243973
H     -1.20418323    -1.63738991     0.53103059
H      0.45010532    -1.73569172    -1.32933089
H      1.35698036    -0.21298316    -1.77507187
H      1.94900868     0.01937927     0.49530915
      14
Molecule       1738 -1390.22338323   CC1(CC#N)CO1
C     -0.00122748     1.58467343    -0.23048346
C     -0.04937137     0.07951186    -0.10969887
C     -1.36819252    -0.52124041     0.37943964
C     -1.79387106     0.01842493     1.67128105
N     -2.12888670     0.45891918     2.68537184
C      0.82006814    -0.77261315    -0.93331439
O      1.11133328    -0.53768727     0.44771843
H      0.98472871     1.90361093    -0.57481764
H     -0.75424931     1.94299617    -0.94058544
H     -0.19875418     2.05455839     0.73780795
H     -2.16012411    -0.32733157    -0.35394723
H     -1.25998330    -1.60613899     0.46957123
H      0.51500739    -1.78869058    -1.18141175
H      1.50447775    -0.30961494    -1.64236995
      15
Molecule       1739 -1473.07910601   OC1(CC#C)CC1
O     -0.19072049     1.39868201    -0.14261624
C     -0.02254737     0.01409548    -0.04042676
C      1.10406525    -0.53211552    -0.91341179
C      2.38512715     0.08134240    -0.57153901
C      3.40636818     0.63553364    -0.26097806
C     -0.32882145    -0.64148527     1.28203830
C     -1.28964190    -0.76259925     0.11002814
H      0.63912102     1.80561841     0.13760665
H      1.16655236    -1.62091737    -0.80403475
H      0.87013986    -0.32773209    -1.96593984
H      4.32532656     1.09963308    -0.00038281
H      0.23886185    -1.51625205     1.58114493
H     -0.62049133     0.01527493     2.09334632
H     -2.20529698    -0.18455887     0.15354170
H     -1.37774163    -1.71957109    -0.39317253
      14
Molecule       1740 -1390.95819682   OC1(CC#N)CC1
O     -0.22205317     1.41041782    -0.16014759
C     -0.02760194     0.03217028    -0.04696167
C      1.09292091    -0.50305078    -0.93532980
C      2.37722202     0.10370002    -0.57998338
N      3.36332811     0.62020806    -0.26920028
C     -0.31069985    -0.62748805     1.27757182
C     -1.27585350    -0.77504154     0.11429451
H      0.53031723     1.85463871     0.25030246
H      1.17313753    -1.59107323    -0.84683089
H      0.87372894    -0.26948013    -1.98333928
H      0.28009837    -1.48690805     1.57593453
H     -0.60934739     0.02538876     2.08934768
H     -2.20227318    -0.21503671     0.15906325
H     -1.34583130    -1.73565190    -0.38437692
      16
Molecule       1741 -1529.32842730   CC1(CC1)NC=O
C      0.11031028     1.51664280    -0.28749884
C      0.02994923     0.02970078    -0.00243024
C      1.26370089    -0.83011913    -0.11925396
C      0.68098575    -0.52127545     1.23928341
N     -1.20198070    -0.60072603    -0.41254190
C     -2.38889264    -0.40535952     0.22707844
O     -2.53949511     0.23490705     1.24479809
H      1.06939955     1.92421551     0.04527722
H      0.00989742     1.71852549    -1.35994087
H     -0.68946609     2.04157189     0.24209850
H      1.14539928    -1.83912993    -0.49978659
H      2.18745507    -0.34423495    -0.41340765
H      1.20434031     0.17774910     1.88154777
H      0.16441990    -1.31571595     1.76305686
H     -1.22721932    -1.05736413    -1.31182054
H     -3.22168359    -0.92232057    -0.29353428
      15
Molecule       1742 -1460.46553817   CC1(CC1)OC=O
C      0.06549911     1.54719420    -0.31498232
C     -0.00466187     0.07075055    -0.01032889
C      1.20382175    -0.80276245    -0.13594272
C      0.61849484    -0.51395331     1.23177649
O     -1.20188820    -0.53918183    -0.48732762
C     -2.30194807    -0.41742446     0.28478436
O     -3.36891985    -0.83971798    -0.04679501
H      1.03046826     1.95698657    -0.00447765
H     -0.05345012     1.71979301    -1.38915412
H     -0.72089512     2.10188440     0.20847254
H      1.04761605    -1.79448912    -0.54353572
H      2.14230668    -0.33598162    -0.41260646
H      1.14976486     0.15655205     1.89831942
H      0.09718327    -1.32427701     1.72833730
H     -2.10006628     0.09657416     1.24273194
      17
Molecule       1743 -1633.60544082   CC1(CC=O)CC1
C     -0.13761813     1.54458558     0.27229797
C      0.00023608     0.04884011     0.05224683
C     -1.22091811    -0.61250200    -0.57425682
C     -1.47641235    -0.13146350    -1.98871696
O     -2.53539100     0.26188798    -2.40527203
C      1.36405577    -0.49881985    -0.30987983
C      0.78911979    -0.74566587     1.06448776
H      0.76626617     1.96123740     0.72657963
H     -0.31224716     2.07732037    -0.66980043
H     -0.98040846     1.76754114     0.93679282
H     -1.05769774    -1.69819484    -0.63062713
H     -2.12570087    -0.44064145     0.01839602
H     -0.57908476    -0.17010775    -2.64982687
H      1.42172966    -1.33843132    -0.99479617
H      2.18620767     0.20242716    -0.40346862
H      1.22145300    -0.20865683     1.90200553
H      0.45497764    -1.74875641     1.30754055
      16
Molecule       1744 -1510.25088442   CC1(CC=O)CN1
C      0.02254319     1.59350269    -0.28226674
C     -0.04747294     0.08689554    -0.12952675
C     -1.39782808    -0.45767338     0.32134249
C     -1.72892348    -0.02966552     1.73664722
O     -2.75476678     0.50443592     2.07379859
C      0.83102019    -0.76010516    -0.97639899
N      1.10105370    -0.62350135     0.46770173
H      1.01348270     1.90869552    -0.62421473
H     -0.71431352     1.94905877    -1.01069981
H     -0.18630769     2.10004873     0.66704499
H     -2.20492982    -0.13932380    -0.34532926
H     -1.34987858    -1.55384396     0.31787902
H     -0.92407036    -0.25358928     2.47189551
H      0.50368724    -1.74773689    -1.29030238
H      1.49299062    -0.26076262    -1.67921385
H      1.87320260     0.02210485     0.61478448
      15
Molecule       1745 -1447.55766840   CC1(CC=O)CO1
C      0.06391029     1.60380391    -0.32282066
C     -0.06247134     0.10385809    -0.17093318
C     -1.43893357    -0.41504560     0.22286164
C     -1.82111353     0.01620476     1.62699986
O     -2.85982034     0.54966268     1.92011345
C      0.87109122    -0.78968409    -0.87225237
O      1.02033431    -0.53416286     0.52685699
H      1.09519546     1.87927480    -0.55445402
H     -0.58678836     1.96736577    -1.12506693
H     -0.22859483     2.11666556     0.59972927
H     -2.21101552    -0.07485114    -0.47354540
H     -1.41700202    -1.51219553     0.21469504
H     -1.04865768    -0.20994331     2.39483135
H      0.56189435    -1.80079904    -1.13474697
H      1.64631829    -0.36411788    -1.50804714
      15
Molecule       1746 -1446.08553118   OC1(CC=O)CC1
O     -0.34248101     1.38010846    -0.21898453
C     -0.09532708     0.00669737    -0.04602133
C      1.10310629    -0.51154239    -0.83281289
C      2.41231457     0.05342690    -0.32787167
O      3.37792755    -0.60188567    -0.03173773
C     -0.44972306    -0.61164881     1.28282185
C     -1.32424131    -0.84363731     0.06468797
H      0.19522053     1.86866721     0.41277086
H      1.16168725    -1.60248998    -0.79978475
H      0.98043554    -0.19864287    -1.87931386
H      2.43211156     1.16543372    -0.24179027
H      0.15596160    -1.43218965     1.65219648
H     -0.83526273     0.05035466     2.05042895
H     -2.27053243    -0.31703015     0.02702416
H     -1.32377507    -1.82480547    -0.39672275
      19
Molecule       1747 -1752.01208506   CC1(CCO)CC1
C      0.04539669     1.58323465     0.25600769
C     -0.02529849     0.08090966     0.04585645
C     -1.35351662    -0.45582667    -0.46405494
C     -1.72619746     0.02199053    -1.86501304
O     -2.93614559    -0.62807618    -2.22994802
C      1.23443074    -0.62583233    -0.40289675
C      0.74011664    -0.78761753     1.01583567
H      1.01409913     1.87581902     0.67323158
H     -0.08648730     2.13541408    -0.68115416
H     -0.73203116     1.92078176     0.95197355
H     -1.32643730    -1.55145586    -0.48470238
H     -2.16184408    -0.17741756     0.22458695
H     -1.84933736     1.11607417    -1.87686806
H     -0.91282210    -0.22279072    -2.56700566
H     -3.19130662    -0.31826097    -3.10360136
H      1.13772869    -1.47314660    -1.07405094
H      2.12693384    -0.03136750    -0.56842031
H      1.29738218    -0.29915247     1.80861500
H      0.30977534    -1.74197084     1.30082990
      17
Molecule       1748 -1566.81270543   CC1(CCO)CO1
C      0.06486679     1.57733926    -0.33169580
C     -0.08938688     0.08578998    -0.11956613
C     -1.43390123    -0.40717005     0.38547907
C     -1.77968446     0.09211548     1.79410186
O     -3.02624090    -0.40895688     2.25039147
C      0.77585593    -0.83757713    -0.86977161
O      1.04221496    -0.54933231     0.50464311
H      1.06368228     1.80890117    -0.70917768
H     -0.67453296     1.94573890    -1.05102381
H     -0.07578456     2.12686764     0.60432711
H     -2.22846620    -0.10163717    -0.30598348
H     -1.41984475    -1.50399190     0.39825629
H     -0.96158506    -0.16370235     2.48356681
H     -1.88517948     1.18152411     1.80216927
H     -2.93992263    -1.36229800     2.35110897
H      0.43548007    -1.85132403    -1.07930292
H      1.50171275    -0.44070570    -1.57906739
      21
Molecule       1749 -1941.41389560   CCCC1(C)CC1
C     -0.09008059     1.59216417     0.10294169
C     -0.04446988     0.06484889     0.20502433
C     -1.36081087    -0.59802374    -0.22582268
C     -1.38982978    -2.11312830    -0.07950683
C     -0.41371698    -2.87905849    -0.95404908
C     -1.69935192    -2.67709709     1.28813617
C     -2.73039336    -2.75671963     0.18546474
H      0.85827445     2.04283745     0.41216835
H     -0.29216843     1.91462275    -0.92471139
H     -0.87955015     2.00856853     0.73889399
H      0.78088440    -0.31300512    -0.41051159
H      0.18522324    -0.23002258     1.23689247
H     -2.18043075    -0.16943425     0.36623425
H     -1.57275436    -0.33194672    -1.27177743
H      0.62674991    -2.62782530    -0.72114412
H     -0.52787467    -3.95914102    -0.81788337
H     -0.57908491    -2.65903224    -2.01583307
H     -1.20446978    -3.59367223     1.59214636
H     -1.87882090    -1.98254070     2.10264231
H     -3.60333752    -2.11586447     0.25610308
H     -2.92991529    -3.72736803    -0.25712395
      19
Molecule       1750 -1756.12227208   CCCC1(C)CO1
C      0.13710297     1.57111066     0.02497767
C      0.22103875     0.04260016     0.04300270
C      0.42751980    -0.55281781    -1.35738694
C      0.60772961    -2.06123796    -1.36345929
C     -0.57167018    -2.90130503    -0.92051212
C      1.61551008    -2.65875750    -2.25318961
O      1.87949280    -2.50526420    -0.85656089
H      1.05329424     2.01302189    -0.38229655
H     -0.69875444     1.91601376    -0.59427912
H     -0.00709337     1.97386005     1.03230156
H      1.05075407    -0.27799348     0.68383383
H     -0.69330765    -0.36397972     0.49180198
H     -0.42378521    -0.29190630    -2.00122653
H      1.31579236    -0.09662738    -1.80983124
H     -1.44162998    -2.71806460    -1.56078672
H     -0.32364226    -3.96447427    -0.96642172
H     -0.85818381    -2.66678458     0.10927044
H      1.49473084    -3.68642948    -2.59560375
H      2.20253072    -2.02101155    -2.91372866
      19
Molecule       1751 -1755.37490830   CCCC1(O)CC1
C     -0.07412720     1.58041867    -0.02293000
C     -0.13893875     0.05410032    -0.12176188
C      0.86510886    -0.52512865    -1.12764366
C      0.81047481    -2.03677203    -1.23977122
O      1.13974022    -2.72505365    -0.05658360
C     -0.19385724    -2.69342662    -2.15767688
C      1.28905174    -2.71764760    -2.48340327
H      0.92339845     1.91410557     0.28329940
H     -0.29641055     2.04904649    -0.98812539
H     -0.79304119     1.96502712     0.70721691
H      0.05486606    -0.37748949     0.86898021
H     -1.15398081    -0.25548783    -0.40338447
H      0.68264905    -0.08833989    -2.11761665
H      1.88244966    -0.23261112    -0.83588194
H      0.40061937    -2.63275701     0.55379514
H     -0.63929232    -3.62264674    -1.82017983
H     -0.84588818    -2.06543631    -2.75588050
H      1.65056786    -2.10669427    -3.30349649
H      1.81022665    -3.65812843    -2.34820464
      19
Molecule       1752 -1752.03781295   CCOC1(C)CC1
C      0.02962387     1.51375058    -0.16395918
C     -0.13738858     0.00311636    -0.15846039
O      0.90156480    -0.55546012    -0.94846492
C      0.80749478    -1.93723723    -1.16940177
C      1.09607676    -2.80547517     0.03678165
C     -0.18942062    -2.39289095    -2.20966215
C      1.29545024    -2.35783054    -2.52202532
H      1.00551327     1.79276103     0.24372167
H     -0.03780590     1.90411989    -1.18349008
H     -0.74829447     1.98663041     0.44313441
H     -0.09248608    -0.37908671     0.87276480
H     -1.11851528    -0.28212109    -0.56856815
H      0.34608674    -2.67435699     0.82405537
H      1.09852070    -3.86314416    -0.24167102
H      2.07711634    -2.55875292     0.45640822
H     -0.67370543    -3.35557857    -2.08450616
H     -0.80765523    -1.63203773    -2.67275084
H      1.64432910    -1.56713267    -3.17583655
H      1.83239292    -3.29602808    -2.60988621
      19
Molecule       1753 -1748.47481418   COCC1(C)CC1
C     -0.09242187     1.37521262    -0.10126498
O     -0.19567058    -0.02407474    -0.18663802
C      0.79132820    -0.59898073    -1.02080458
C      0.65403106    -2.10231135    -0.98875631
C      0.87043000    -2.72907301     0.37464462
C     -0.35880475    -2.72280984    -1.91965207
C      1.11634144    -2.85106325    -2.21605188
H      0.88103689     1.69127030     0.30769775
H     -0.21975751     1.85721689    -1.08434468
H     -0.88481898     1.72380341     0.56586467
H      0.68222975    -0.22611584    -2.05388209
H      1.79685489    -0.30048552    -0.67290325
H      0.16655934    -2.31671412     1.10326497
H      0.73010712    -3.81374456     0.33739307
H      1.88598674    -2.53591089     0.74142348
H     -0.89009281    -3.60414238    -1.57684154
H     -0.95147371    -2.06319420    -2.54436725
H      1.52266811    -2.28492841    -3.04818071
H      1.58785622    -3.81696112    -2.06850245
      18
Molecule       1754 -1625.87703420   COCC1(C)CN1
C     -0.05455080     1.41118948     0.87741023
O     -0.04840205     0.03936935     1.19405308
C      0.86292112    -0.70841242     0.41939631
C      0.77141243    -2.17745624     0.79235067
C      1.62918370    -3.07970482    -0.06695496
C      0.48105634    -2.53492074     2.20233472
N     -0.54909962    -2.71493972     1.15378651
H     -0.32801148     1.58436276    -0.17501866
H     -0.79604404     1.89164074     1.52000773
H      0.92766881     1.87461923     1.05786474
H      0.63583460    -0.58629476    -0.65494877
H      1.89322121    -0.34372512     0.57420177
H      2.69225515    -2.83181094     0.03375377
H      1.48764273    -4.12240285     0.22594231
H      1.35887209    -2.98939693    -1.12549879
H      0.87947011    -3.45748041     2.61655673
H      0.34503659    -1.72681531     2.91372060
H     -1.19943757    -1.93423240     1.22242819
      17
Molecule       1755 -1561.76815681   COCC1(C)CO1
C      0.13091711     1.38582949     0.05492620
O      0.15901786    -0.02066493     0.07291935
C      0.54246985    -0.57812929    -1.16384240
C      0.54662055    -2.08594272    -1.04550384
C     -0.70776902    -2.71615158    -0.48578678
C      1.43149082    -2.84364249    -1.94157654
O      1.78050237    -2.64724549    -0.57134459
H      1.12204532     1.81120688    -0.16839106
H     -0.58273323     1.77136821    -0.69116710
H     -0.18074528     1.71953425     1.04746209
H     -0.16172195    -0.27006965    -1.95816899
H      1.54752125    -0.23421462    -1.45496882
H     -1.57177268    -2.48859957    -1.11972320
H     -0.59333212    -3.80075496    -0.42365643
H     -0.91070324    -2.32243437     0.51289992
H      1.16171447    -3.86210155    -2.21930758
H      2.05847202    -2.32146609    -2.66449974
      17
Molecule       1756 -1562.90583148   COCC1(O)CC1
C     -0.08213869     1.33320435     0.02083943
O     -0.18108474    -0.05887734    -0.16649183
C      0.76190511    -0.56896206    -1.09453963
C      0.66086535    -2.07060020    -1.04337081
O      0.90381274    -2.58755383     0.23495567
C     -0.33127958    -2.79088685    -1.92464880
C      1.16145745    -2.90216416    -2.17884659
H      0.91304557     1.62536690     0.39085557
H     -0.27627881     1.88403192    -0.91263251
H     -0.83374699     1.61905012     0.76073850
H      0.55827811    -0.19175470    -2.10949581
H      1.77870705    -0.25120692    -0.80985481
H      0.32223339    -2.09495928     0.82769675
H     -0.82414483    -3.65281084    -1.49059781
H     -0.93506097    -2.21453864    -2.61731004
H      1.58235360    -2.40540162    -3.04663515
H      1.64583860    -3.83314872    -1.90799015
      17
Molecule       1757 -1564.80091008   OCCC1(O)CC1
O      0.01740767     1.47121163     0.20611225
C     -0.00639174     0.05279101     0.27723003
C     -1.34775735    -0.53201609    -0.17823369
C     -1.39824836    -2.03951687    -0.08548067
O     -0.44727233    -2.59430848    -0.96418100
C     -1.67248412    -2.70790893     1.23615379
C     -2.71134521    -2.74390706     0.12330099
H     -0.03678167     1.71737721    -0.72270890
H      0.80941724    -0.39788089    -0.30359111
H      0.16851895    -0.19404260     1.32989764
H     -2.15118341    -0.09821738     0.42569237
H     -1.53412136    -0.24083724    -1.22130778
H     -0.36505497    -3.53490825    -0.78119794
H     -1.14404635    -3.63005090     1.46089256
H     -1.86648625    -2.09150196     2.10780975
H     -3.61520296    -2.15472180     0.23758743
H     -2.85789480    -3.68730044    -0.39353923
      15
Molecule       1758 -1472.75970369   CC1(CC1O)C#C
C     -0.06785101     1.55771563    -0.04380580
C     -0.01437695     0.03791605     0.00014363
C      1.33865774    -0.65064481    -0.20781375
C      0.70762589    -0.63761905     1.15504751
O      1.21651077     0.19837752     2.14974779
C     -1.17581200    -0.63684066    -0.51660512
C     -2.15242100    -1.18864408    -0.95189125
H      0.80788664     1.98397435     0.44778253
H     -0.10597994     1.91016778    -1.07872959
H     -0.95923175     1.92438708     0.47355855
H      1.36215369    -1.57844357    -0.76705360
H      2.18499681     0.01050318    -0.36362072
H      0.26747969    -1.56611585     1.51543342
H      2.07815691    -0.14234809     2.41174846
H     -3.01488505    -1.67609518    -1.33348906
      14
Molecule       1759 -1390.82453730   CC1(CC1O)C#N
C     -0.09878834     1.54507339    -0.03827612
C     -0.01015126     0.02811941     0.01489626
C      1.34002801    -0.65394314    -0.22112716
C      0.74103505    -0.64278534     1.15523484
O      1.24712719     0.20978814     2.13183280
C     -1.17413058    -0.67086401    -0.47086004
N     -2.10992556    -1.22793057    -0.86180605
H      0.77863209     1.98462882     0.43717749
H     -0.15824250     1.89166324    -1.07373759
H     -0.98620067     1.89849237     0.49393549
H      1.35893485    -1.58346715    -0.77756450
H      2.17084116     0.01861832    -0.40560047
H      0.31739442    -1.57478287     1.52614127
H      2.10141773    -0.13254332     2.41573097
      17
Molecule       1760 -1660.62662607   CC1CC1(C)C#C
C     -0.08113904     1.52703394    -0.06395441
C      0.03611769     0.02160036     0.01933843
C      1.33919507    -0.68928058    -0.21466593
C      0.72696828    -0.69422678     1.18328909
C      1.41190846     0.09108489     2.29340524
C      0.11702087    -1.92226161     1.62367035
C     -0.39093674    -2.94187175     2.01219034
H      0.83387251     2.03335630     0.25480358
H     -0.27807138     1.83345689    -1.09731631
H     -0.90429413     1.89994333     0.55520420
H     -0.84158136    -0.50547521    -0.34361552
H      1.34112752    -1.61758707    -0.77351742
H      2.22963494    -0.08130653    -0.34390806
H      1.88961672     0.99600275     1.91099829
H      0.69494979     0.38377045     3.06706883
H      2.18486619    -0.52093463     2.76830016
H     -0.84000843    -3.84269636     2.34936270
      16
Molecule       1761 -1579.14765907   CC1CC1(C)C#N
C     -0.07496896     1.52928409    -0.06610313
C      0.03370231     0.02309229     0.01261750
C      1.33002453    -0.69723318    -0.21729356
C      0.72402762    -0.68482686     1.18269688
C      1.40684897     0.08675401     2.30238216
C      0.10156771    -1.91191518     1.61716340
N     -0.39913549    -2.89156965     1.97661049
H      0.84304948     2.02874690     0.25360214
H     -0.26943497     1.83529053    -1.09946690
H     -0.89726626     1.90358813     0.55239865
H     -0.84787520    -0.49941924    -0.34717786
H      1.32573838    -1.62941030    -0.76945396
H      2.22797181    -0.10047654    -0.34335444
H      1.89415719     0.98517695     1.91903206
H      0.68727879     0.38812201     3.06952162
H      2.17171138    -0.53180476     2.78097585
      15
Molecule       1762 -1454.04486129   CC1CC1(N)C#N
C      0.05163143     1.51524988    -0.00998527
C      0.05579711     0.00560713     0.02956351
C      1.30333254    -0.78593254    -0.24214591
C      0.76564280    -0.73768998     1.17619129
N      1.53090928    -0.07442211     2.20008081
C      0.08990060    -1.92775912     1.65328165
N     -0.48011698    -2.86331515     2.02475780
H      0.97758122     1.93200005     0.39633705
H     -0.05034617     1.87388117    -1.03932834
H     -0.78276137     1.92414417     0.56975716
H     -0.86866019    -0.46070216    -0.29814538
H      1.23182176    -1.72146052    -0.78352226
H      2.22695784    -0.23993040    -0.41168594
H      2.33411377     0.40767529     1.82008056
H      0.97055616     0.58785283     2.72507662
      15
Molecule       1763 -1473.20335288   CC1CC1(O)C#C
C     -0.03641852     1.53617753     0.04503643
C      0.03145896     0.02610776     0.02659440
C      1.33519953    -0.69306744    -0.22067874
C      0.69706679    -0.72471971     1.16280368
O      1.26197333     0.08762695     2.15831899
C      0.11854324    -1.95672174     1.63423013
C     -0.33433461    -2.99263829     2.04600578
H      0.84561919     1.96252543     0.52648227
H     -0.09897192     1.92832276    -0.97574122
H     -0.91739109     1.88374011     0.59438572
H     -0.85119917    -0.46700253    -0.36939688
H      1.33928745    -1.60264056    -0.80992953
H      2.22911381    -0.08245687    -0.29781724
H      1.98665552    -0.40469134     2.55963301
H     -0.74857511    -3.90030180     2.40937380
      14
Molecule       1764 -1390.37273048   CC1CC1(O)C#N
C     -0.03838579     1.53316155     0.04189564
C      0.03444456     0.02352494     0.01990212
C      1.33509362    -0.69623758    -0.22789129
C      0.70914770    -0.71623428     1.15949585
O      1.26501157     0.07567734     2.16521668
C      0.11850938    -1.95394841     1.62398712
N     -0.33285803    -2.94895440     2.00446040
H      0.84536193     1.96360854     0.51635769
H     -0.11007662     1.92234875    -0.97879608
H     -0.91751921     1.87449241     0.59698718
H     -0.84987621    -0.47320367    -0.36767710
H      1.33657106    -1.61120700    -0.80856492
H      2.23216801    -0.09106456    -0.30832582
H      2.04888129    -0.37111281     2.50507620
      16
Molecule       1765 -1538.36456366   CC1NC1(C)C#C
C     -0.06518862     1.52855321    -0.09496582
C      0.00396642     0.02901295     0.06229819
N      1.30273127    -0.62184326    -0.14773174
C      0.68763581    -0.67046354     1.20582266
C      1.43142389     0.07542401     2.29881202
C      0.10710988    -1.92478981     1.62113157
C     -0.35505781    -2.97746664     1.97700040
H      0.85022194     2.01340171     0.24880774
H     -0.20018944     1.78760992    -1.15069547
H     -0.91266236     1.94006097     0.46338263
H     -0.86993027    -0.49780388    -0.31772708
H      1.18320160    -1.51950187    -0.61014567
H      1.89509488     0.98043894     1.90422372
H      0.75251875     0.34726636     3.11291726
H      2.22186581    -0.55741300     2.71305833
H     -0.76999456    -3.90378248     2.28872793
      15
Molecule       1766 -1455.63057771   CC1NC1(C)C#N
C     -0.06445120     1.52767149    -0.09540647
C      0.00402245     0.02798186     0.05294220
N      1.30142232    -0.62335187    -0.15096886
C      0.69331605    -0.66335854     1.20008827
C      1.43086107     0.06548299     2.30635391
C      0.09758231    -1.91925350     1.60719664
N     -0.36426462    -2.92902485     1.93314422
H      0.85327765     2.00970919     0.24549524
H     -0.20461774     1.78922676    -1.14938678
H     -0.90942664     1.93555234     0.46853544
H     -0.87035034    -0.49899667    -0.32562164
H      1.19544658    -1.51953491    -0.61972101
H      1.89318601     0.97352967     1.91858000
H      0.74886510     0.33047130     3.11968930
H      2.22183811    -0.56937277     2.71583216
      15
Molecule       1767 -1474.97794966   CC1OC1(C)C#C
C     -0.04748090     1.54186365    -0.10358958
C     -0.02034376     0.04762006     0.08740860
O      1.21702911    -0.63423443    -0.12086696
C      0.65307403    -0.65873566     1.20754452
C      1.44750390     0.05576693     2.28175074
C      0.11247142    -1.93845750     1.61509275
C     -0.33043319    -2.99234465     1.98697230
H      0.80825983     2.03555324     0.35954758
H     -0.03352385     1.77645635    -1.17326109
H     -0.96725063     1.96096500     0.31801391
H     -0.87628159    -0.47455054    -0.34454844
H      1.86050477     0.99398014     1.90950809
H      0.81526079     0.26134018     3.15084505
H      2.27663016    -0.57762445     2.61015199
H     -0.72366471    -3.92677925     2.30347852
      14
Molecule       1768 -1391.39306088   CC1OC1(C)C#N
C     -0.04131364     1.53912136    -0.11223129
C     -0.02913669     0.04710094     0.08750234
O      1.20360066    -0.65084660    -0.10952238
C      0.65102083    -0.64495182     1.21244697
C      1.44367053     0.05353769     2.29572324
C      0.08855912    -1.92544998     1.62427656
N     -0.36114156    -2.92911303     1.97964881
H      0.82983467     2.02354844     0.33093000
H     -0.04509553     1.76392002    -1.18359335
H     -0.94806990     1.97061168     0.32379619
H     -0.88876566    -0.47483041    -0.33586047
H      1.84670445     0.99835538     1.93098642
H      0.81196798     0.24511534     3.16811541
H      2.27855857    -0.57804631     2.61200690
      16
Molecule       1769 -1529.03412536   CN1CC1(C)C#C
C     -0.20399248     1.44903102    -0.06647705
N      0.04174363     0.01906830     0.03878990
C      1.38653606    -0.47328103    -0.18974016
C      0.79097208    -0.52063827     1.19114058
C      1.35673154     0.38139012     2.27916590
C      0.27811689    -1.77787389     1.68880364
C     -0.12395723    -2.81794016     2.13838900
H      0.65379849     2.08872862     0.19143065
H     -0.48558915     1.67076954    -1.10089070
H     -1.04568498     1.72196752     0.57749074
H      1.47344533    -1.38018407    -0.78166797
H      2.18450625     0.25464475    -0.34183891
H      1.81155035     1.28445505     1.86795029
H      0.57359701     0.67436553     2.98557781
H      2.12533327    -0.15789118     2.83996748
H     -0.49088032    -3.73852639     2.51939032
      15
Molecule       1770 -1446.66032985   CN1CC1(C)C#N
C     -0.20745379     1.44749147    -0.06708925
N      0.04340791     0.01715361     0.04089559
C      1.38340849    -0.48191960    -0.19089725
C      0.79296980    -0.50821377     1.19196546
C      1.36020260     0.37900213     2.28891161
C      0.26704336    -1.76961102     1.68605520
N     -0.12741003    -2.77190527     2.10584840
H      0.65198283     2.08626343     0.18425213
H     -0.49507581     1.66164463    -1.10062104
H     -1.04633383     1.71775271     0.58059903
H      1.46461981    -1.39424940    -0.77470480
H      2.18759798     0.23859953    -0.34264480
H      1.83278373     1.27158879     1.87642240
H      0.57507603     0.68789321     2.98563599
H      2.11546846    -0.17100257     2.85713222
      13
Molecule       1771 -1270.51026428   NC1(CC1O)C#N
N     -0.21770239     1.38695957     0.00770725
C     -0.04887956    -0.04739103    -0.01005448
C     -0.49974414    -0.78024960     1.25472404
C     -1.38258772    -0.81100114     0.04562424
O     -2.54413087    -0.06931549    -0.01760259
C      1.04790717    -0.59049377    -0.77093472
N      1.92671058    -1.00394098    -1.40161074
H      0.48342600     1.83602907     0.58847673
H     -0.13336368     1.77005946    -0.92905386
H      0.04623680    -1.67467147     1.53057214
H     -0.79958154    -0.14076189     2.07784683
H     -1.45244421    -1.73505835    -0.51743896
H     -2.28082982     0.85003416     0.15139217
      14
Molecule       1772 -1333.50970493   NC1CC1(N)C#N
N     -0.13397640     1.45068883     0.02511495
C     -0.04254470     0.01742682    -0.00689299
C     -0.43550410    -0.73493944     1.22978567
C     -1.37515085    -0.74055451     0.01956278
N     -2.58566481     0.03146818    -0.01242606
C     -1.42521317    -1.96815935    -0.74420216
N     -1.44650002    -2.96127889    -1.33716178
H      0.57434591     1.84528598     0.63471558
H      0.00028490     1.84493252    -0.89999034
H      0.73210845    -0.44009709    -0.62041248
H      0.10729176    -1.63958624     1.47738913
H     -0.78444347    -0.15003364     2.07398092
H     -3.22769034    -0.26449729     0.71496979
H     -2.34032614     1.00525231     0.14830839
      13
Molecule       1773 -1267.35263663   NC1CC1(O)C#N
N      0.11692549     1.41966224     0.03625494
C      0.03544420    -0.00696667     0.08462869
C     -0.53386495    -0.69778622     1.28234713
C     -1.31869315    -0.73096129    -0.02748889
O     -2.41149555     0.12921881    -0.15572747
C     -1.40871480    -1.96750515    -0.76215650
N     -1.47604714    -2.96287001    -1.34979355
H      0.20225445     1.72841063    -0.92812780
H     -0.74336842     1.82712140     0.39042136
H      0.86480279    -0.50220601    -0.40903432
H     -0.07127865    -1.61299679     1.63283098
H     -0.97325593    -0.07627718     2.05653239
H     -3.15832159    -0.25113211     0.32092438
      13
Molecule       1774 -1285.12935238   OC1CC1(O)C#C
O      0.05842525     1.36551219    -0.03354417
C      0.06508725    -0.01854457     0.03026771
C     -0.42898522    -0.74107236     1.25708796
C     -1.26941156    -0.74385158    -0.02121189
O     -2.34175957     0.16620596    -0.07529486
C     -1.43400502    -1.95554079    -0.77300136
C     -1.57614519    -2.97946071    -1.38847631
H     -0.87044582     1.63599576    -0.03081360
H      0.89162393    -0.45439983    -0.52080156
H      0.04650063    -1.66937162     1.55229913
H     -0.80968036    -0.12431250     2.06467343
H     -3.05181296    -0.16245364     0.48682295
H     -1.69914477    -3.87624480    -1.94371493
      12
Molecule       1775 -1201.41143159   OC1CC1(O)C#N
O      0.05906017     1.36640932    -0.01990301
C      0.06898712    -0.01375236     0.04023838
C     -0.39952942    -0.74908758     1.26672273
C     -1.27348598    -0.73245206     0.01373231
O     -2.35142077     0.15896470    -0.02229164
C     -1.44373731    -1.94227216    -0.75292090
N     -1.57821539    -2.92031685    -1.35618722
H     -0.86647437     1.64634976     0.00930254
H      0.87987413    -0.44919634    -0.53389086
H      0.08102472    -1.68212015     1.53792303
H     -0.76871853    -0.14886711     2.09170881
H     -3.03664032    -0.14966540     0.58144388
      15
Molecule       1776 -1450.42664169   CC1(CC1O)C=O
C     -0.12495951     1.56440696     0.02172852
C     -0.04796113     0.05494676     0.05950093
C      1.28460190    -0.64609639    -0.23975669
C      0.75254456    -0.64190792     1.15430426
O      1.31010566     0.18656119     2.12627575
C     -1.26213770    -0.67347809    -0.38859443
O     -2.27361851    -0.14740003    -0.78181156
H      0.76368378     2.00842651     0.47203983
H     -0.22080575     1.91720388    -1.00908003
H     -1.00264567     1.91429544     0.57185235
H      1.27122237    -1.57306285    -0.80420638
H      2.11256604     0.01793587    -0.46229023
H      0.34118716    -1.57758038     1.53492755
H      2.17486465    -0.16745011     2.35901807
H     -1.17655592    -1.78582198    -0.33847654
      17
Molecule       1777 -1638.81502444   CC1CC1(C)C=O
C     -0.15649526     1.36815968    -0.13685338
C      0.13393776    -0.10479963     0.03760045
C      1.50652001    -0.66778293    -0.10575438
C      0.85607749    -0.65582811     1.27742432
C      1.38656762     0.25077087     2.36966964
C      0.34663986    -1.97646597     1.73843332
O     -0.07556069    -2.84783186     1.01396202
H      0.68401002     1.99697643     0.16921996
H     -0.35868915     1.58666679    -1.19117494
H     -1.03583680     1.67677845     0.43869623
H     -0.65846494    -0.76744554    -0.29993896
H      1.61850966    -1.63843381    -0.57582630
H      2.33224924     0.02211488    -0.25011365
H      1.78200984     1.18511263     1.96637971
H      0.60584221     0.50760910     3.09482333
H      2.20107841    -0.23580059     2.91821690
H      0.37489961    -2.12278009     2.84290423
      15
Molecule       1778 -1452.21441616   CC1CC1(O)C=O
C     -0.04872966     1.40061641    -0.08090094
C      0.15664750    -0.09243614     0.02122729
C      1.50731499    -0.70489499    -0.17564942
C      0.91185309    -0.67343297     1.22003503
O      1.53516532     0.18083683     2.13418020
C      0.42612451    -1.96309184     1.78093573
O     -0.12985605    -2.82356432     1.14054025
H      0.80317135     1.94441528     0.33582747
H     -0.16321558     1.70219292    -1.12719422
H     -0.95139751     1.71822557     0.45308561
H     -0.67901446    -0.71347488    -0.28983853
H      1.57498913    -1.67638067    -0.65162471
H      2.35101036    -0.03897973    -0.32136666
H      0.85496960     0.64512256     2.63445025
H      0.62567093    -2.07337274     2.87092681
      16
Molecule       1779 -1516.98406103   CC1NC1(C)C=O
C     -0.09972627     1.39820332    -0.16362813
C      0.09680567    -0.07788602     0.07665535
N      1.44370856    -0.62150093    -0.03696282
C      0.80604981    -0.63941006     1.29161328
C      1.39919586     0.21794573     2.38664775
C      0.27240322    -1.96721986     1.72026743
O      0.10616040    -2.89870273     0.96649365
H      0.76257180     1.97913673     0.16869185
H     -0.22854702     1.58245119    -1.23568711
H     -0.99469652     1.76530449     0.34945650
H     -0.70901776    -0.71081495    -0.29291742
H      1.39313015    -1.57043443    -0.41028410
H      1.69796982     1.19591003     2.00854455
H      0.67788190     0.36907529     3.19758606
H      2.29003676    -0.25750301     2.81100587
H      0.03083842    -2.05530173     2.80189574
      15
Molecule       1780 -1452.89024386   CC1OC1(C)C=O
C     -0.01306348     1.37685954    -0.27078896
C      0.34358530    -0.07561300    -0.08662797
O      1.70958063    -0.41755114     0.11061103
C      0.79807138    -0.66605855     1.20119000
C      0.97889600     0.10955530     2.47970397
C      0.50571774    -2.13103541     1.35405762
O      0.18393481    -2.65658203     2.38854692
H      0.53800792     2.02407486     0.41288916
H      0.22201354     1.68656334    -1.29433559
H     -1.08622941     1.52648775    -0.11349246
H     -0.17425563    -0.75054334    -0.77346878
H      1.15066161     1.16922503     2.29108378
H      0.09441247    -0.00730523     3.11153017
H      1.83339407    -0.28533314     3.03704435
H      0.62087958    -2.70191778     0.40538162
      16
Molecule       1781 -1508.26983703   CN1CC1(C)C=O
C     -0.21584328     1.44120576    -0.06459367
N      0.02460950     0.01132214     0.07302274
C      1.35394639    -0.49259806    -0.17686963
C      0.80194554    -0.48393845     1.22715435
C      1.39606475     0.41669184     2.28742213
C      0.25875010    -1.78821995     1.72309052
O      0.40769689    -2.20790912     2.84317459
H      0.65363998     2.07494903     0.16332545
H     -0.51650690     1.63899172    -1.09807934
H     -1.04138208     1.73494915     0.59044378
H      1.42355116    -1.41544951    -0.74867739
H      2.15754577     0.22027217    -0.36240696
H      1.92052799     1.27243204     1.85943447
H      0.62025203     0.78508943     2.96615729
H      2.10427865    -0.15752706     2.88984054
H     -0.30955884    -2.34971112     0.94899321
      13
Molecule       1782 -1264.40459715   OC1CC1(O)C=O
O     -0.19394713     1.23448565    -0.20074538
C     -0.15022627    -0.13937212     0.05259036
C     -0.69518606    -0.69251107     1.32918185
C     -1.53397501    -0.78850932     0.05773953
O     -2.62564297     0.05249718    -0.10108175
C     -1.66506862    -2.11458693    -0.59619305
O     -0.85024263    -3.00057306    -0.48525989
H      0.19376476     1.70287371     0.54549429
H      0.64844891    -0.67875513    -0.45047645
H     -0.26203076    -1.61474429     1.70008079
H     -1.07099191     0.00613970     2.06925770
H     -2.26836045     0.91433237    -0.36147928
H     -2.58246255    -2.21874376    -1.21338679
      17
Molecule       1783 -1566.06283162   CC1(CO)CC1O
C     -0.11974222     1.61972331     0.06846933
C     -0.07290569     0.10484525     0.03538712
C     -1.33306455    -0.56828508    -0.47687039
O     -1.58031888    -0.33767078    -1.85728379
C      1.25025407    -0.56809526    -0.28326973
C      0.68590150    -0.61937193     1.11591497
O      1.26067174     0.15486260     2.12975115
H      0.76936449     2.02821185     0.55137407
H     -0.17633879     2.03523423    -0.94462295
H     -0.99247280     1.97335746     0.63068613
H     -1.24558785    -1.65523003    -0.37599543
H     -2.19344873    -0.25208143     0.13590351
H     -1.76118426     0.60009638    -1.97199876
H      1.24554395    -1.46897732    -0.88792419
H      2.10716353     0.07969557    -0.43787428
H      0.27441425    -1.57008536     1.45797969
H      2.12093727    -0.22360991     2.33813477
      19
Molecule       1784 -1753.57646617   CC1CC1(C)CO
C     -0.04788401     1.48991068    -0.14253744
C      0.05330411    -0.00862144     0.04378666
C      1.36880527    -0.73825139    -0.09949858
C      0.69943088    -0.65398445     1.25455798
C      1.33499645     0.18502970     2.34711389
C      0.03848359    -1.91480364     1.76506708
O      1.03232054    -2.74529881     2.35642067
H      0.85155014     2.00874655     0.19960264
H     -0.18254274     1.73687930    -1.20154096
H     -0.90055331     1.90704191     0.40547800
H     -0.81126337    -0.54548964    -0.34225451
H      1.38823118    -1.69492274    -0.61086380
H      2.26062588    -0.13801016    -0.25201126
H      1.88883063     1.03648087     1.94498062
H      0.57832872     0.57453033     3.03966632
H      2.03186340    -0.42832193     2.92507730
H     -0.73814885    -1.65148164     2.50264263
H     -0.46160067    -2.43445158     0.93221484
H      0.58784807    -3.47035400     2.80500727
      17
Molecule       1785 -1568.93494246   CC1CC1(O)CO
C     -0.07259866     1.49625849    -0.01366406
C      0.02938254    -0.01121381     0.03910454
C      1.36788147    -0.70371055    -0.15778493
C      0.69982336    -0.70719926     1.19212333
O      1.24528284     0.11215652     2.20328965
C      0.09519625    -1.97397537     1.76000883
O      1.02164202    -2.68702320     2.56501604
H      0.77266825     1.96060704     0.49944253
H     -0.08876368     1.85240021    -1.04920423
H     -0.98772127     1.84649609     0.47583790
H     -0.82979277    -0.53701189    -0.37242472
H      1.41188442    -1.62938137    -0.72193506
H      2.23512400    -0.06053850    -0.27537559
H      2.17497175    -0.12162014     2.28909620
H     -0.80774063    -1.71738440     2.33647861
H     -0.20445441    -2.64736511     0.95093365
H      1.21234650    -2.11416926     3.31575634
      18
Molecule       1786 -1631.86598458   CC1NC1(C)CO
C     -0.02684263     1.44344436    -0.20689122
C      0.02015775    -0.03367532     0.10443409
N      1.32458794    -0.71033211     0.00068323
C      0.65804536    -0.63591907     1.31356760
C      1.36767280     0.20091025     2.35902879
C      0.02938147    -1.91329008     1.84575877
O      0.98329683    -2.89737242     2.22397553
H      0.86879891     1.95761817     0.14688629
H     -0.09094183     1.59995842    -1.28912952
H     -0.90374479     1.91298362     0.25242945
H     -0.84330743    -0.58291730    -0.27307656
H      1.22806691    -1.64521816    -0.38906547
H      1.85429671     1.06881272     1.91285532
H      0.66928336     0.54808084     3.12920396
H      2.15402891    -0.38315717     2.85258019
H     -0.64813950    -1.67611618     2.68207729
H     -0.57296967    -2.38336203     1.06073090
H      1.46882894    -2.56757832     2.98613767
      17
Molecule       1787 -1572.49605869   CC1OC1(C)CO
C      0.24461412     1.41041653    -0.30644710
C      0.09653847    -0.03283239     0.10201939
O      1.29077848    -0.82764387     0.17356851
C      0.53805156    -0.60119958     1.38843541
C      1.23668987     0.20586030     2.45882506
C     -0.11932952    -1.88026351     1.87845603
O      0.85124748    -2.80469116     2.34034643
H      1.06543330     1.90340963     0.21677418
H      0.43939647     1.47689891    -1.38193810
H     -0.68134430     1.95848755    -0.10084629
H     -0.72960429    -0.54767664    -0.39494092
H      0.50581502     0.67690727     3.12543384
H      1.86026557    -0.46071256     3.06151416
H      1.87287492     0.98119872     2.03046215
H     -0.77897327    -1.67440785     2.72853236
H     -0.72900410    -2.31161274     1.07081900
H      1.45807221    -2.94505711     1.60358427
      21
Molecule       1788 -1941.76216336   CCC1(C)CC1C
C      0.22131658     1.52328268     0.23368195
C     -0.17840039     0.09073043    -0.14632677
C      0.61918230    -0.48811266    -1.30794547
C      0.40794887     0.22056048    -2.63557960
C      2.00583219    -1.03020898    -1.02749276
C      0.88387447    -1.98104954    -1.38132018
C      0.36337294    -2.99503275    -0.38477125
H      1.28497074     1.57869798     0.48917841
H      0.03920555     2.22851900    -0.58289151
H     -0.35069200     1.87017053     1.10009665
H     -0.06230520    -0.54706817     0.73549198
H     -1.24788595     0.06766997    -0.39805873
H      0.72277831     1.26907087    -2.59352729
H      0.98103530    -0.25958561    -3.43496172
H     -0.64929143     0.20338411    -2.92806469
H      2.79479227    -0.85214094    -1.75131755
H      2.34645140    -1.02794417     0.00416376
H      0.91833751    -2.36806096    -2.39787674
H      0.41330498    -2.63054576     0.64497249
H     -0.67851293    -3.26602086    -0.59131008
H      0.95835397    -3.91427206    -0.42969219
      19
Molecule       1789 -1754.63444713   CCC1(C)CC1O
C      0.17882346     1.47613241     0.26770457
C     -0.23120417     0.06922455    -0.18409259
C      0.60775885    -0.48159126    -1.32862741
C      0.43572728     0.21682068    -2.66511123
C      1.99104068    -1.02212694    -0.99368442
C      0.87119627    -1.96402340    -1.36856617
O      0.27903600    -2.76564315    -0.38586655
H      1.22594559     1.49745785     0.58852716
H      0.06331206     2.21384541    -0.53291067
H     -0.43637347     1.80800842     1.11004955
H     -0.17182503    -0.62315394     0.65994515
H     -1.28514215     0.07811298    -0.49343857
H      0.75919743     1.26228966    -2.61742049
H      1.02465957    -0.27035885    -3.44886725
H     -0.61426192     0.20573343    -2.98093044
H      2.80582399    -0.86704183    -1.69382462
H      2.28383984    -1.01355173     0.05177722
H      0.91386505    -2.42675470    -2.35561163
H      0.92674396    -3.42247775    -0.11088606
      20
Molecule       1790 -1812.68409309   CCC1(C)CN1C
C     -0.22593702     1.44512091     0.09934180
C      0.25842137    -0.01138313     0.12251048
C      0.79417446    -0.52678505    -1.20927618
C      2.00592002     0.21234169    -1.74842115
C      0.66214266    -1.98809886    -1.50068250
N     -0.10557946    -1.01193105    -2.26693735
C     -1.55008986    -1.00464770    -2.10366069
H      0.58225558     2.13818545    -0.15185562
H     -1.02631954     1.58951896    -0.63310767
H     -0.61494045     1.73660835     1.07990786
H      1.05954070    -0.11273031     0.86642847
H     -0.55201028    -0.65761065     0.47338754
H      2.82963232     0.19408750    -1.02513931
H      2.34726210    -0.24944101    -2.67764722
H      1.77200941     1.25956543    -1.96585659
H      1.43819021    -2.52355327    -2.04394389
H      0.12671767    -2.59345548    -0.76830557
H     -1.90716556    -1.25255659    -1.09186822
H     -1.94473713    -0.01977174    -2.37474537
H     -1.98031440    -1.73802511    -2.79411403
      19
Molecule       1791 -1759.60996971   CCC1(C)OC1C
C      0.08333570     1.39924109    -0.46445102
C     -0.05167326     0.14454070     0.40972063
C     -1.41138289    -0.52306081     0.27862693
C     -2.56971757     0.22401035     0.91153312
O     -1.70421982    -1.06079050    -1.02698997
C     -1.55846585    -1.97830583     0.06451079
C     -0.44274468    -2.98868850    -0.01831738
H      1.09171201     1.81668712    -0.38862393
H     -0.10711614     1.15136803    -1.51264727
H     -0.62066003     2.18363978    -0.16990633
H      0.73667968    -0.56127593     0.13670285
H      0.11086046     0.40177156     1.46425173
H     -2.66569946     1.23080538     0.49308076
H     -3.50993210    -0.30374819     0.73417971
H     -2.42362965     0.32332008     1.99283658
H     -2.50872044    -2.40876900     0.39291497
H      0.48618558    -2.54836163    -0.38451025
H     -0.25720116    -3.43761532     0.96378590
H     -0.72232256    -3.79489595    -0.70505274
      19
Molecule       1792 -1756.37892345   CCC1(O)CC1C
C      0.20593925     1.57349906     0.16567079
C     -0.14506727     0.10014145    -0.07647587
C      0.60691014    -0.50057080    -1.24952462
O      0.33295535     0.12748705    -2.48195854
C      2.00456915    -1.05412602    -1.07052689
C      0.83995899    -1.97739153    -1.39104602
C      0.35031204    -3.01148725    -0.40199327
H      1.27666361     1.69864091     0.36129320
H     -0.05609115     2.19040631    -0.70068975
H     -0.34138562     1.97299748     1.02437282
H      0.06781622    -0.47615102     0.82938215
H     -1.22162191     0.00696485    -0.26669219
H      0.76981985     0.98591016    -2.47893403
H      2.72848965    -0.85748689    -1.85382705
H      2.41809199    -1.09095142    -0.06659942
H      0.80471281    -2.29848465    -2.42850542
H      0.44668047    -2.67037329     0.63285150
H     -0.70225806    -3.26348075    -0.57298863
H      0.93192310    -3.93538267    -0.49377729
      17
Molecule       1793 -1568.60989255   CCC1(O)CC1O
C      0.07011761     1.47796788    -0.25379326
C     -0.01113015     0.02453719     0.22607747
C     -1.40885020    -0.55318033     0.13112471
O     -2.36407019     0.05433100     0.96494054
C     -1.91303791    -1.10942844    -1.19248948
C     -1.61289740    -2.02445910    -0.01809302
O     -0.47784860    -2.83893705    -0.04018015
H      1.09088919     1.86237697    -0.17092935
H     -0.23937490     1.56947660    -1.30082529
H     -0.57120636     2.13280332     0.34696278
H      0.66986797    -0.60695409    -0.35077895
H      0.31209882    -0.03820230     1.27216626
H     -2.57767869     0.91487930     0.58855552
H     -2.95306134    -0.94584407    -1.45297087
H     -1.21699618    -1.12927274    -2.02509033
H     -2.47163255    -2.42982027     0.51576683
H     -0.63372913    -3.54472748    -0.67606120
      18
Molecule       1794 -1626.61937791   CN1CC1(C)CO
C     -0.31172645     1.36839294     0.10996120
N     -0.02075079    -0.05379576     0.22576358
C      1.30773134    -0.50652362    -0.18409074
C      0.91164031    -0.54993179     1.25321825
C      1.55364723     0.37580581     2.26642137
C      0.41075030    -1.86251469     1.83514386
O     -0.73706166    -1.65444825     2.64151758
H      0.56562317     2.02678399     0.20001517
H     -0.76474631     1.55168972    -0.86983632
H     -1.03721820     1.65894488     0.87680590
H      1.34576637    -1.41207169    -0.78562703
H      2.02944757     0.25700520    -0.47390452
H      1.82190806     1.34669059     1.84563618
H      0.87489321     0.53404270     3.11051417
H      2.47000108    -0.07844764     2.65844341
H      0.20000936    -2.56763966     1.01801827
H      1.16829034    -2.31316432     2.48583968
H     -1.38582182    -1.24196532     2.05823220
      19
Molecule       1795 -1750.57006830   COC1(C)CC1C
C      0.19536827     1.27708612     0.22643533
O     -0.21889538     0.00546823    -0.22984733
C      0.57306227    -0.54194291    -1.25070928
C      0.40677088     0.11739454    -2.60330655
C      1.91481476    -1.11290801    -0.84461658
C      0.75050733    -2.03447379    -1.16785675
C      0.09328812    -2.85041905    -0.07775626
H      1.24583889     1.27047700     0.55060984
H      0.07444648     2.05636958    -0.53907726
H     -0.43912948     1.52921090     1.07981091
H      0.75561968     1.15588295    -2.59804981
H      0.98161288    -0.41699161    -3.36489635
H     -0.64687465     0.11396390    -2.90206525
H      2.74980208    -1.04613173    -1.53431692
H      2.18589373    -1.02555648     0.20268340
H      0.80802228    -2.53517987    -2.13167881
H     -0.00359234    -2.26645158     0.83980222
H     -0.91228471    -3.16829984    -0.37435194
H      0.67781485    -3.75038183     0.14253773
      17
Molecule       1796 -1563.01564564   COC1(C)CC1O
C      0.15635872     1.13020830    -0.29989618
O     -0.11414020    -0.11669511     0.31529435
C     -1.41653587    -0.61351324     0.12710121
C     -2.48387287     0.04763080     0.96538883
C     -1.73397945    -1.17394383    -1.25020228
C     -1.39899824    -2.10053473    -0.09516059
O     -0.17906981    -2.76750743    -0.06870500
H      1.21480889     1.34264683    -0.13272537
H     -0.04021053     1.09913000    -1.37983379
H     -0.43902137     1.94000494     0.14173369
H     -2.65895455     1.08555879     0.66001212
H     -3.43278903    -0.48689565     0.86476541
H     -2.19719124     0.04343811     2.02200818
H     -2.75512437    -1.11970185    -1.61354622
H     -0.96823507    -1.07700599    -2.01267665
H     -2.20087035    -2.69329579     0.33674429
H      0.48592412    -2.08833915     0.11173304
      15
Molecule       1797 -1380.73795010   OCC1(O)CC1O
O     -0.09150709     1.35856436    -0.30860052
C      0.01384211    -0.00393706     0.11256982
C     -1.38505749    -0.56111623     0.06704654
O     -2.28396507     0.15290331     0.86453535
C     -1.90573628    -1.17751879    -1.22375666
C     -1.61859577    -2.02926942    -0.00154419
O     -0.49389033    -2.86187655     0.02707098
H      0.69831987     1.82481659    -0.02173301
H      0.68434038    -0.58098445    -0.53465645
H      0.39129492    -0.06426644     1.14318628
H     -2.15260345     1.07967614     0.62503185
H     -2.94350685    -0.99753369    -1.47964398
H     -1.21679355    -1.25150997    -2.05867866
H     -2.48183293    -2.38817708     0.55843092
H     -0.65684637    -3.59637893    -0.57387996
      17
Molecule       1798 -1643.90224370   CC(=O)C1(C)CC1
C     -0.24705855     1.44130765     0.06782705
C      0.29630198     0.02739796    -0.03659642
O      0.84567950    -0.50005911     0.90959612
C      0.13402535    -0.69947333    -1.34493831
C     -0.55790528    -0.00514508    -2.50193800
C      1.26794369    -1.67101277    -1.66193781
C     -0.04337888    -2.20872588    -1.20050996
H      0.22207881     2.09456015    -0.67612759
H     -1.32417216     1.46003495    -0.13164338
H     -0.05253270     1.82636032     1.06902309
H     -0.03325672     0.90679747    -2.80700496
H     -0.59344346    -0.66559204    -3.37340137
H     -1.59065641     0.26770797    -2.25915134
H      1.53978241    -1.77652587    -2.70660622
H      2.08965844    -1.69013792    -0.95602944
H     -0.09708406    -2.58684580    -0.18659376
H     -0.69443841    -2.69263113    -1.92045713
      16
Molecule       1799 -1520.92921306   CC(=O)C1(C)CN1
C      0.78027918     1.08931579     0.32352368
C     -0.26350292     0.06324848    -0.06453733
O     -1.22810693    -0.16047372     0.63934880
C     -0.07449970    -0.69584570    -1.35724861
C      0.81169891    -0.11728725    -2.43873910
C     -0.18580409    -2.18545258    -1.18908140
N     -1.26290978    -1.43197457    -1.81911550
H      1.77790173     0.63735013     0.34669767
H      0.81657638     1.89716285    -0.41557458
H      0.53651443     1.50125345     1.30300352
H      1.84471997     0.00422037    -2.09794124
H      0.81299482    -0.78311620    -3.30460349
H      0.44587909     0.85928378    -2.77399086
H      0.39260941    -2.82351788    -1.85256958
H     -0.33779788    -2.56726816    -0.18344690
H     -1.99268315    -1.27835849    -1.12168331
      15
Molecule       1800 -1455.72721417   CC(=O)C1(C)CO1
C      0.18794674     1.12402057     0.79144974
C     -0.10654350     0.14215431    -0.32384334
O      0.59201916     0.04247067    -1.30759146
C     -1.35119328    -0.71423631    -0.19630867
C     -1.95647418    -1.19115644    -1.49419502
C     -1.52614842    -1.50179886     1.04501927
O     -2.26617965    -0.30794320     0.83533686
H      1.15400825     1.59412726     0.60579554
H     -0.59869415     1.88518921     0.82213784
H      0.18691502     0.64283269     1.77373938
H     -1.21085336    -1.73993869    -2.07346454
H     -2.81704249    -1.83513276    -1.30005509
H     -2.28597842    -0.34083933    -2.09880098
H     -2.09487249    -2.42903316     0.98781987
H     -0.77915580    -1.46462980     1.83633746
      15
Molecule       1801 -1457.44031502   CC(=O)C1(O)CC1
C     -0.02896397     1.47820009     0.13534635
C      0.01901356    -0.02919869    -0.01123047
O      1.06243379    -0.64003178    -0.11453667
C     -1.29950663    -0.75313554    -0.01542361
O     -2.45620825     0.02694123     0.10761848
C     -1.37203637    -2.05520161    -0.79536961
C     -1.33473089    -2.08699681     0.70144427
H      0.98735065     1.86619812     0.20742709
H     -0.53063139     1.92936744    -0.72895317
H     -0.61621753     1.76046067     1.01399653
H     -2.68900286     0.36513055    -0.76367518
H     -2.31815986    -2.26202027    -1.28305634
H     -0.47684514    -2.34343213    -1.33346996
H     -0.41618388    -2.40210834     1.18132106
H     -2.25634494    -2.30030390     1.22964604
      16
Molecule       1802 -1538.84335338   CC1(CC1)C(N)=O
C      0.01877951     1.46653691    -0.10260469
C      0.08681598    -0.04814165    -0.10638357
C      1.45436119    -0.71166882    -0.16447954
C      0.67291987    -0.74915583     1.10964482
C     -1.00000409    -0.83461824    -0.79559415
N     -1.99725790    -0.10459727    -1.37672198
O     -1.00064244    -2.05424150    -0.82662615
H      0.87007998     1.88589728     0.44093262
H      0.05285984     1.88070152    -1.11794853
H     -0.88994293     1.83326075     0.38957555
H      1.51636231    -1.63054021    -0.73453439
H      2.31568168    -0.05584328    -0.23151338
H      0.98672936    -0.11932467     1.93502605
H      0.21694481    -1.69262050     1.38346534
H     -1.98479361     0.89712469    -1.42933493
H     -2.70696779    -0.60911619    -1.88133106
      15
Molecule       1803 -1416.28008642   CC1(CN1)C(N)=O
C     -0.19356202     1.50302317    -0.54281668
C     -0.05231999     0.09884047    -0.00199250
C      0.88307953    -0.85579947    -0.66861853
N      1.19718246    -0.32307119     0.66485884
C     -1.32388824    -0.46497020     0.60952827
N     -1.11325499    -1.40942182     1.56482376
O     -2.42437847    -0.10666707     0.23087901
H      0.70635854     1.80476480    -1.08790686
H     -1.05250309     1.55632459    -1.21465750
H     -0.36510603     2.21927260     0.26777103
H      0.64986110    -1.91603861    -0.69309078
H      1.44402827    -0.48897078    -1.52424839
H      1.89205512     0.41630734     0.60013571
H     -0.18605167    -1.50679637     1.94876846
H     -1.91191828    -1.76970283     2.05936767
      14
Molecule       1804 -1352.79056088   CC1(CO1)C(N)=O
C     -0.20337706     1.53343374    -0.52726441
C     -0.07059219     0.12095965    -0.01815951
C      0.92037621    -0.81045741    -0.59096653
O      1.13954095    -0.20956769     0.68756479
C     -1.34005664    -0.47703117     0.56941506
N     -1.11720769    -1.37256601     1.56819390
O     -2.43836951    -0.17832682     0.14103041
H      0.72009214     1.85598660    -1.01336884
H     -1.03216842     1.58848954    -1.23608351
H     -0.42231605     2.21942111     0.29683352
H      0.72799027    -1.88147592    -0.57674086
H      1.57334235    -0.45854209    -1.38802838
H     -0.19976869    -1.42590669     1.97990932
H     -1.91239369    -1.75153793     2.05478950
      14
Molecule       1805 -1353.91129279   NC(=O)C1(O)CC1
N     -0.04961264     1.29911502     0.18348517
C      0.04252266    -0.04512294    -0.02614801
O      1.09195868    -0.63432468    -0.21521024
C     -1.28774449    -0.75734738    -0.02253091
O     -2.42686397     0.05062209     0.14145144
C     -1.39370561    -2.02372836    -0.84099096
C     -1.32520305    -2.10328868     0.65862443
H      0.80692027     1.80521202     0.33844658
H     -0.91616133     1.67434669     0.53228164
H     -2.68097543     0.38057913    -0.72780636
H     -2.35227136    -2.21079068    -1.31228021
H     -0.51389053    -2.30590646    -1.40623732
H     -0.40204970    -2.44838647     1.10764322
H     -2.23846188    -2.32788450     1.19667490
      21
Molecule       1807 -1941.49233428   CC(C)C1(C)CC1
C      0.16876043     1.41630981     0.26218146
C     -0.08922414    -0.06333814    -0.06072039
C     -1.59435349    -0.35123869    -0.16971789
C      0.68380922    -0.53225789    -1.29732274
C      0.34001564     0.13360711    -2.61865240
C      2.12369030    -0.93675842    -1.08516115
C      1.07154682    -1.99152789    -1.34290182
H      1.24050699     1.62426521     0.34255066
H     -0.24363880     2.07398951    -0.51072711
H     -0.30216280     1.69452960     1.21082988
H      0.29559325    -0.65334486     0.78297142
H     -2.06254820     0.25054853    -0.95626035
H     -1.78157731    -1.40540819    -0.39779323
H     -2.10437582    -0.11226548     0.76936534
H      0.52196169     1.21337684    -2.58878276
H      0.95104528    -0.27833932    -3.42791852
H     -0.70979619    -0.02111858    -2.89041356
H      2.84007010    -0.72579791    -1.87246237
H      2.53490694    -0.86473468    -0.08316785
H      0.77684151    -2.62718706    -0.51382721
H      1.07605729    -2.49422561    -2.30457835
      19
Molecule       1808 -1755.31654992   CC(C)C1(C)CO1
C      0.44303558     1.53784210    -0.13544571
C      0.00173048     0.07307416     0.04049178
C      0.27037131    -0.71466774    -1.24804545
C      0.66807994    -0.53161286     1.28116649
C      0.19400805     0.00877696     2.61677694
C      1.28412151    -1.86939367     1.26748379
O      2.09455546    -0.69362341     1.18318955
H      1.52713496     1.59054224    -0.27757768
H     -0.03806678     1.98062259    -1.01285083
H      0.18553780     2.15645323     0.72855919
H     -1.08083251     0.06187621     0.22928477
H      1.34687587    -0.81809530    -1.41927273
H     -0.17302043    -1.71425586    -1.21916438
H     -0.15637299    -0.18973043    -2.10805041
H     -0.87139983    -0.20152530     2.76133770
H      0.75263058    -0.45333426     3.43425080
H      0.33464462     1.09134686     2.68515253
H      1.36494775    -2.42366675     2.20272307
H      1.26570066    -2.48642207     0.37310190
      19
Molecule       1809 -1754.52275045   CC(C)C1(O)CC1
C     -0.24574322     1.43179870     0.12265334
C      0.09073793    -0.05811671    -0.03639070
C      0.94052670    -0.31299398    -1.28989138
C      0.77803720    -0.59778120     1.20740453
O      2.00040865     0.07216393     1.40632303
C     -0.04105938    -1.01080593     2.39984904
C      0.67112660    -2.05841067     1.55176747
H      0.66730092     2.01865783     0.25629559
H     -0.76949386     1.80900633    -0.76149549
H     -0.88505013     1.60245744     0.99482501
H     -0.84997801    -0.61525975    -0.13822956
H      1.90125839     0.20373264    -1.21306360
H      1.14331521    -1.38087284    -1.42039528
H      0.42800725     0.04764841    -2.18743266
H      2.42323843    -0.27850400     2.19556836
H      0.36157232    -0.80570262     3.38742722
H     -1.12297238    -0.94767343     2.34348835
H      0.07271530    -2.70651000     0.91965333
H      1.54306546    -2.54358287     1.98050283
      19
Molecule       1810 -1755.91707649   CC(O)C1(C)CC1
C     -0.32990244     1.42418784     0.02675964
C      0.09182115    -0.04608609    -0.03818907
O      0.99054347    -0.27641636    -1.12349246
C      0.78592971    -0.53700291     1.22208149
C      2.08074394     0.16678980     1.58314326
C     -0.10502201    -1.02745713     2.33828969
C      0.68110464    -2.01455943     1.50877028
H      0.54149349     2.07870259     0.11782589
H     -0.87318667     1.70929808    -0.88215863
H     -0.99289544     1.60387094     0.87877156
H     -0.81670489    -0.65758253    -0.17478102
H      0.62656792     0.15073782    -1.90518351
H      1.91558759     1.21754540     1.84650418
H      2.55543819    -0.31471499     2.44349222
H      2.77963573     0.13339962     0.74269263
H      0.21435781    -0.84311910     3.35861982
H     -1.18086932    -0.98750342     2.19887479
H      0.13968401    -2.63467668     0.80230113
H      1.53310689    -2.50533554     1.96679540
      18
Molecule       1811 -1633.28352847   CC(O)C1(C)CN1
C     -0.05933670     1.53069037     0.37145859
C     -0.08456697     0.04185407     0.01214891
O      0.65565556    -0.71398573     0.96939459
C     -1.49968201    -0.53537804    -0.02732660
C     -2.44274234     0.12823918    -1.00963885
C     -1.68055448    -1.97491960     0.28563479
N     -2.11393387    -0.93791660     1.24972510
H      0.97509124     1.88680165     0.44573216
H     -0.55579459     2.13669716    -0.39074808
H     -0.55393367     1.70466806     1.33202769
H      0.36089780    -0.08888642    -0.98858645
H      1.49658390    -0.27122694     1.11390815
H     -2.03671318     0.10053395    -2.02772865
H     -3.40387247    -0.39077062    -1.01004993
H     -2.63376977     1.17352273    -0.74692767
H     -2.48994125    -2.52395656    -0.18879804
H     -0.80237671    -2.56090866     0.53220853
H     -1.39797640    -0.88038856     1.97223568
      17
Molecule       1812 -1572.66109368   CC(O)C1(C)CO1
C     -0.02089816     1.55506260     0.26123311
C     -0.01869576     0.04951601    -0.02973025
O      0.77788730    -0.64023535     0.91804325
C     -1.43241652    -0.54595802    -0.06486114
C     -2.45995796     0.14065797    -0.93476511
C     -1.60131233    -1.96380606     0.27842823
O     -1.89566277    -0.93595881     1.24327899
H      1.01020916     1.89772725     0.37578838
H     -0.48726172     2.12947811    -0.54461737
H     -0.55948915     1.76747870     1.19154251
H      0.45168095    -0.12836500    -1.00545912
H      0.22849598    -0.70932788     1.71169922
H     -2.11226210     0.19288915    -1.97249735
H     -3.40539112    -0.40653367    -0.91509992
H     -2.65150495     1.16115348    -0.59153918
H     -2.47159403    -2.50183508    -0.09375675
H     -0.72762788    -2.56803569     0.50560876
      17
Molecule       1813 -1571.34144127   CC(O)C1(O)CC1
C      0.07243743     1.45178751    -0.25978524
C      0.01921853    -0.02997318     0.13058504
O      0.56366020    -0.23318750     1.42693442
C     -1.39070709    -0.59514811     0.07657378
O     -2.22549012    -0.05310716     1.07840003
C     -2.01705192    -1.01215046    -1.22574762
C     -1.61309057    -2.04849911    -0.19123069
H      1.09619885     1.82269325    -0.16839879
H     -0.26723120     1.60707823    -1.28937507
H     -0.55597209     2.05355436     0.40738218
H      0.65028041    -0.60228969    -0.56019683
H     -0.15410528    -0.03889237     2.04335180
H     -2.50916813     0.82137653     0.78931271
H     -3.07782561    -0.82205203    -1.34779196
H     -1.43170881    -0.92916418    -2.13569052
H     -0.74833478    -2.67225032    -0.38728714
H     -2.40994151    -2.52771808     0.36510709
      21
Molecule       1814 -1939.56274267   CC(C)(C)C1CC1
C      0.08065982     1.56157558     0.22068131
C      0.05126989     0.03264367     0.05140579
C      0.63504892    -0.62172806     1.31924248
C     -1.41034225    -0.42172696    -0.13202514
C      0.85898995    -0.45739141    -1.15451549
C      0.93771723     0.26436540    -2.47582495
C      2.16636066     0.14407158    -1.60397279
H      1.09637553     1.93741496     0.37795742
H     -0.34534062     2.07836204    -0.64483773
H     -0.51168089     1.85009956     1.09539979
H      0.06546322    -0.33349989     2.20981182
H      0.60976992    -1.71469336     1.24669591
H      1.67694286    -0.32159028     1.47200039
H     -1.85016777     0.02324185    -1.03064517
H     -1.47544173    -1.51080555    -0.23274841
H     -2.02504189    -0.12902679     0.72651307
H      0.81658382    -1.54164744    -1.24435569
H      0.88752953    -0.32403305    -3.38562306
H      0.48283049     1.24477274    -2.56277393
H      2.52115318     1.04520462    -1.11636180
H      2.95969711    -0.52691088    -1.91520222
      19
Molecule       1815 -1753.21313818   CC(C)(C)C1CO1
C     -0.20027442     1.54022790    -0.05032909
C     -0.09845079     0.00660860    -0.02331471
C      0.84272928    -0.42482401     1.11947226
C     -1.49097479    -0.61698196     0.18160624
C      0.47962342    -0.54480538    -1.32335319
C      0.43152411     0.12368652    -2.62990538
O      1.64115182     0.08699032    -1.86561908
H      0.75612969     1.98571024    -0.33803191
H     -0.96690491     1.88328893    -0.75252400
H     -0.47109559     1.91955211     0.93996413
H      0.45850759    -0.08733394     2.08767978
H      0.94269375    -1.51512632     1.16051530
H      1.84144718    -0.00008011     0.97993728
H     -2.17538341    -0.33491340    -0.62559976
H     -1.43843415    -1.71112735     0.21172057
H     -1.92869679    -0.28006802     1.12706095
H      0.54027151    -1.63663210    -1.33768598
H      0.43721584    -0.47489153    -3.54012105
H     -0.02398949     1.10633415    -2.72810167
      19
Molecule       1816 -1756.16870778   CC(C)(O)C1CC1
C      0.11438509     1.48019025     0.01915360
C      0.00040022    -0.04716747     0.04659620
C      0.57540640    -0.59729165     1.36026110
O     -1.40950813    -0.31576461     0.00085505
C      0.63916315    -0.63213248    -1.21039587
C      2.08984003    -1.01762077    -1.32722633
C      1.02516854    -2.08780681    -1.34438694
H      1.16201666     1.79129349     0.05960649
H     -0.33299450     1.87683036    -0.89657288
H     -0.41501296     1.91492285     0.87186774
H      0.02328817    -0.16220798     2.19730552
H      0.46827824    -1.68509160     1.42398679
H      1.63424285    -0.35081710     1.48407187
H     -1.51082864    -1.26273461    -0.14505282
H      0.20412048    -0.19636809    -2.10634380
H      2.60771782    -0.78504155    -2.25121579
H      2.71536407    -0.95278546    -0.44408355
H      0.95571388    -2.73281612    -0.47502931
H      0.80751986    -2.58856226    -2.28140434
      18
Molecule       1817 -1633.67383936   CC(C)(O)C1CN1
C     -0.12120419     1.46842802    -0.07672466
C      0.03625511    -0.05322603     0.06068820
C      0.80674939    -0.41832339     1.33670923
O     -1.25532349    -0.67375430     0.07134616
C      0.75805079    -0.60982135    -1.16244462
C      0.54577770    -2.00310673    -1.61580806
N      0.02182459    -0.86820420    -2.40546449
H      0.85356359     1.96391507    -0.12409295
H     -0.67674843     1.71350010    -0.98590701
H     -0.66141774     1.88138103     0.78372996
H      0.31209565    -0.00186084     2.22209658
H      0.86010301    -1.50423589     1.44794252
H      1.82662300    -0.02089393     1.30949954
H     -1.76843377    -0.27903419     0.78293550
H      1.73670895    -0.15902583    -1.31747911
H      1.35875651    -2.55164436    -2.08331776
H     -0.16635430    -2.60749250    -1.06345936
H     -0.97138693    -0.78170237    -2.19603973
      17
Molecule       1818 -1572.04236935   CC(C)(O)C1CO1
C     -0.09592789     1.47475446    -0.11093036
C      0.04110202    -0.04730204     0.05894590
C      0.75095590    -0.40196355     1.36552906
O     -1.24757531    -0.64821050     0.11266278
C      0.80796839    -0.61772750    -1.13355426
C      0.58357188    -1.98213924    -1.61690488
O      0.00683123    -0.85367496    -2.29845348
H      0.88139841     1.96926968    -0.10730254
H     -0.59098472     1.70958182    -1.05891996
H     -0.69767503     1.88568390     0.70396890
H      0.19630931     0.00819321     2.21415643
H      0.80954048    -1.48694909     1.48588992
H      1.76494285     0.00932718     1.38598110
H     -1.58721631    -0.62236872    -0.79270038
H      1.76882149    -0.14538966    -1.34222508
H      1.36878157    -2.49704571    -2.16688098
H     -0.13110471    -2.61387800    -1.09617955
      11
Molecule       1819 -1185.87743469   N=C1NC(=O)C=C1
N     -0.09374888     1.31370770     0.00997495
C     -0.00511787     0.04417967     0.00323679
N      1.11603933    -0.78555653    -0.00725674
C      0.76385465    -2.13756650    -0.01197426
O      1.52928974    -3.07077309    -0.02085432
C     -0.73354696    -2.13986811    -0.00321485
C     -1.16853399    -0.87618095     0.00547204
H      0.82644718     1.75903757     0.00685694
H      2.07298831    -0.47277604    -0.01122409
H     -1.30166883    -3.05840829    -0.00438072
H     -2.18125413    -0.49990431     0.01320312
      10
Molecule       1820 -1120.27822230   N=C1OC(=O)C=C1
N     -0.05263913     1.28459476     0.00946002
C     -0.03080944     0.02332163     0.00327885
O      1.11189236    -0.75472141    -0.00719862
C      0.73768689    -2.09983535    -0.01130292
O      1.53998384    -2.98193838    -0.02043700
C     -0.74629002    -2.13633557    -0.00270395
C     -1.19369586    -0.87781786     0.00604651
H      0.89464264     1.66762053     0.00562391
H     -1.29674982    -3.06501391    -0.00388153
H     -2.20813077    -0.50743599     0.01390060
      11
Molecule       1821 -1230.15387531   O=C1CC(=O)C=C1
O      0.01197198    -0.00692906     0.00329604
C     -0.02073834     1.19886250     0.01043636
C     -1.26324185     2.08864234     0.03212954
C     -0.70030436     3.50959059     0.03124485
O     -1.32553749     4.54106051     0.04562774
C      0.78905285     3.39139516     0.01066893
C      1.16742942     2.10478611    -0.00129031
H     -1.89881403     1.90964248    -0.84046107
H     -1.87404033     1.90095310     0.92046092
H      1.42654989     4.26729387     0.00657984
H      2.17755541     1.71361836    -0.01713286
      10
Molecule       1822 -1132.43810080   O=C1NC(=O)C=C1
O      0.01496399    -0.04699743     0.00281272
C      0.00920030     1.15770639     0.00931695
N     -1.11646396     1.98142429     0.02885290
C     -0.77305416     3.33349350     0.03150249
O     -1.53568319     4.26598905     0.04674145
C      0.73052850     3.35427702     0.01149711
C      1.18170474     2.09936541    -0.00127815
H     -2.06440899     1.64050743     0.03973722
H      1.28258432     4.28330770     0.00911298
H      2.19887853     1.73469446    -0.01683493
      12
Molecule       1823 -1234.41466460   N=C1CC(=O)CO1
N     -0.03697169     1.23159757     0.37175620
C     -0.03404569     0.03587559    -0.02218749
C     -1.25107965    -0.83716421    -0.20291050
C     -0.69543704    -2.16590430    -0.68894487
O     -1.29747217    -3.16650219    -0.96530493
C      0.82366271    -1.99590418    -0.76635067
O      1.10537239    -0.66262260    -0.35210674
H      0.91527657     1.60052302     0.40970903
H     -1.80362639    -0.96169028     0.73292360
H     -1.94932975    -0.41407987    -0.93096240
H      1.32800053    -2.71143139    -0.10685160
H      1.18017576    -2.15721242    -1.79014803
      13
Molecule       1824 -1319.27716266   N=C1CCC(=O)N1
N     -0.09326890     1.30980862     0.00773044
C     -0.01594968     0.04442298     0.00093800
C     -1.22005438    -0.88805656     0.00327725
C     -0.63752215    -2.31380089    -0.00736474
C      0.87959635    -2.13476661    -0.01513953
O      1.73167494    -2.98711167    -0.02443616
N      1.11822959    -0.76738722    -0.00975583
H      0.82808088     1.75114159     0.00456398
H     -1.83080496    -0.68278897     0.88528892
H     -1.84109649    -0.67390231    -0.86938508
H     -0.91527129    -2.90532640     0.86877674
H     -0.92532181    -2.89629267    -0.88631604
H      2.06178863    -0.40795926    -0.01344832
      12
Molecule       1825 -1251.49735488   N=C1CCC(=O)O1
N     -0.05635736     1.26569549    -0.12966371
C     -0.03946331     0.01533942    -0.01892781
C     -1.24299192    -0.89951861     0.06460989
C     -0.64798916    -2.30517524    -0.06693354
C      0.85272323    -2.09821746     0.07308734
O      1.72191224    -2.90585962     0.16689195
O      1.12178404    -0.74062432     0.05970260
H      0.88974610     1.64879092    -0.15286006
H     -1.73431669    -0.74936572     1.03029617
H     -1.96669850    -0.64191997    -0.70954727
H     -0.98864027    -3.01905145     0.68485155
H     -0.83281046    -2.75644541    -1.04668584
      12
Molecule       1826 -1205.87616146   N=C1CNC(=O)N1
N     -0.11203248     1.29390737     0.03767545
C     -0.00746889     0.03078768     0.00863760
C     -1.20769205    -0.91328972    -0.01126012
N     -0.58305341    -2.22056182     0.07345973
C      0.78628689    -2.16591747    -0.01751492
O      1.57394315    -3.07784227    -0.07663041
N      1.10258513    -0.79618655    -0.01575303
H      0.79987351     1.75243804     0.04285045
H     -1.87054193    -0.70388618     0.83412774
H     -1.77902970    -0.77099105    -0.93650996
H     -1.05703998    -3.08549819    -0.11950092
H      2.06055733    -0.48765073    -0.01453965
      11
Molecule       1827 -1139.09283871   N=C1CNC(=O)O1
N     -0.06919589     1.25639315     0.00805635
C     -0.03353842     0.00186450     0.00089707
C     -1.24027169    -0.91943037     0.00269048
N     -0.59238328    -2.20967905    -0.00661955
C      0.76687490    -2.13385436    -0.01531405
O      1.58505835    -3.00309111    -0.02547477
O      1.10265904    -0.77453934    -0.00997143
H      0.87048306     1.65470804     0.00482901
H     -1.85368674    -0.75005824     0.89463751
H     -1.86265710    -0.74168718    -0.88141767
H     -1.05498130    -3.10129140    -0.01105280
      12
Molecule       1828 -1187.25983805   N=C1COC(=N)N1
N     -0.09726510     1.28167769     0.00776751
C      0.00618709     0.01876506     0.00055143
C     -1.17648722    -0.93480934     0.00256457
O     -0.60393965    -2.24974026    -0.00756917
C      0.75723377    -2.16665248    -0.01522519
N      1.58487066    -3.11730939    -0.02504486
N      1.10122119    -0.82172311    -0.01032566
H      0.81278195     1.74352929     0.00478638
H     -1.79229429    -0.80816789     0.89751067
H     -1.80270463    -0.79897497    -0.88377230
H      1.10165550    -4.01280774    -0.02680060
H      2.06559645    -0.53435290    -0.01449044
      11
Molecule       1829 -1138.77720145   N=C1COC(=O)N1
N     -0.11783594     1.29958714     0.00782315
C      0.00104664     0.04009186     0.00050296
C     -1.16629111    -0.93200940     0.00245512
O     -0.57564669    -2.23840446    -0.00766458
C      0.78005565    -2.14386140    -0.01571827
O      1.52969296    -3.07332655    -0.02398669
N      1.10945225    -0.79011344    -0.01017389
H      0.78432497     1.77628694     0.00506171
H     -1.78336201    -0.81651924     0.89743692
H     -1.79388441    -0.80749753    -0.88396052
H      2.07136982    -0.49294536    -0.01391040
      10
Molecule       1830 -1070.54119428   N=C1COC(=O)O1
N     -0.07126574     1.26527024     0.00786856
C     -0.02592229     0.01436001     0.00083489
C     -1.19610211    -0.93874379     0.00244085
O     -0.58270010    -2.22969743    -0.00809250
C      0.76128478    -2.10714371    -0.01502185
O      1.54224730    -2.99619792    -0.02486262
O      1.10942524    -0.76896101    -0.01006351
H      0.85961311     1.68265384     0.00469738
H     -1.81290996    -0.82911059     0.89822624
H     -1.82318413    -0.81944446    -0.88493865
      11
Molecule       1831 -1137.14253928   N=C1NC(=O)CO1
N     -0.06232443     1.31518998     0.00846783
C     -0.00566832     0.05792098     0.00114147
N     -1.11182543    -0.78432256     0.00307123
C     -0.77903209    -2.11892544    -0.00634567
O     -1.51703045    -3.06925287    -0.00721332
C      0.74952648    -2.10588090    -0.01537565
O      1.11552900    -0.72288794    -0.00989240
H      0.87278535     1.71730689     0.00511663
H     -2.05428755    -0.42826805     0.01066852
H      1.15205500    -2.60574030     0.87094024
H      1.14144443    -2.59586377    -0.91190183
      12
Molecule       1832 -1202.18013069   N=C1NCC(=O)N1
N     -0.11024975     1.33035525    -0.04238168
C     -0.00579868     0.06650199     0.02839694
N     -1.07331028    -0.80299748     0.14014882
C     -0.67472269    -2.18525938    -0.02912218
C      0.85632997    -2.10200642    -0.00365587
O      1.64804430    -3.00957755    -0.01185319
N      1.13862053    -0.75157495     0.02175801
H      0.79798393     1.78231539    -0.10694361
H     -1.97560461    -0.46282770    -0.14725032
H     -1.02661567    -2.83733566     0.77748197
H     -0.99224406    -2.62552079    -0.98420965
H      2.07943573    -0.39268547     0.03703315
      13
Molecule       1833 -1358.31452673   O=C1CCC(=O)C1
O     -0.05311280     0.04719143    -0.38871670
C     -0.03182638     1.21607472    -0.10816437
C     -1.25211891     2.04877122     0.31118213
C     -0.83638031     3.51829094     0.15446668
C      0.69875618     3.52708987     0.18151878
O      1.38411005     4.49125836     0.39639331
C      1.20454404     2.11446702    -0.10722264
H     -2.13054136     1.75122286    -0.26499249
H     -1.46241961     1.80526874     1.36062677
H     -1.14373958     3.91508736    -0.82181262
H     -1.23344365     4.19657827     0.91221377
H      1.93341078     1.79094802     0.64339485
H      1.71816564     2.07182104    -1.07427582
      12
Molecule       1834 -1269.35376433   O=C1CCC(=O)N1
O     -0.01335263    -0.03825435     0.00345347
C     -0.04441944     1.16479234     0.01022504
C     -1.27279207     2.07517122     0.03190941
C     -0.71996624     3.51031115     0.03168113
C      0.80171178     3.36134618     0.01013865
O      1.63183831     4.23265250     0.00328563
N      1.07082205     1.99643633    -0.00069314
H     -1.89264743     1.84623761    -0.83867704
H     -1.86831273     1.83719171     0.91694162
H     -1.02597590     4.09558149    -0.83916676
H     -1.00201612     4.08665610     0.91645700
H      2.01357414     1.63328140    -0.01554856
      12
Molecule       1835 -1252.17757514   O=C1CNC(=O)C1
O     -0.02595939     0.01958353     0.00449689
C     -0.01350141     1.21971183     0.01113618
C     -1.27413300     2.10331463     0.03229316
N     -0.73470854     3.44441053     0.03140378
C      0.63321685     3.55697784     0.01401801
O      1.25297351     4.59505578     0.01049677
C      1.20050076     2.13728723    -0.00113828
H     -1.89353693     1.88303704    -0.84694212
H     -1.86961659     1.87458011     0.92578967
H     -1.30322202     4.27653946     0.04346313
H      1.84081852     1.96061245     0.86846618
H      1.81648716     1.96947274    -0.88986270
      11
Molecule       1836 -1156.01049400   O=C1CNC(=O)N1
O     -0.03397560    -0.02564506    -0.01381191
C     -0.03877108     1.17797761     0.00322550
C     -1.26399566     2.10512613     0.04640861
N     -0.66446150     3.42057969    -0.00637017
C      0.70658707     3.39228740     0.01809382
O      1.47774284     4.31771193     0.05004643
N      1.04888908     2.02409430    -0.00953272
H     -1.91820423     1.89229836    -0.80628672
H     -1.82942363     1.91896483     0.96746338
H     -1.15358956     4.28577797     0.14249701
H      2.00752013     1.71472373    -0.03077717
      14
Molecule       1837 -1412.65747426   CC1=CC(=N)OC1
C     -0.03029665     1.47489303     0.05711751
C     -0.00121555    -0.01301371    -0.03794569
C     -0.04177650    -0.80365681    -1.11432183
C      0.01332429    -2.20719934    -0.69660251
N     -0.00366404    -3.23207914    -1.43999370
O      0.08911703    -2.23420849     0.68021501
C      0.08563116    -0.89813402     1.17952661
H      0.86910047     1.85575081     0.55663860
H     -0.09458843     1.93690008    -0.93044895
H     -0.88684662     1.81532835     0.65202894
H     -0.10514755    -0.51329073    -2.15283463
H      0.04667517    -4.08215167    -0.87635806
H      1.00171195    -0.72389685     1.76145868
H     -0.76869847    -0.76464818     1.85813469
      15
Molecule       1838 -1537.48981546   CC1=CC(=O)CC1
C     -0.02640486     1.48661093     0.04806295
C     -0.00015886    -0.00412245    -0.02929084
C     -0.03427066    -0.76139483    -1.13726278
C      0.00904634    -2.19902812    -0.80607272
O     -0.00644887    -3.13243797    -1.57566173
C      0.07907368    -2.30108021     0.72872804
C      0.07249532    -0.84595695     1.22967771
H      0.86776678     1.86384635     0.56018821
H     -0.07933471     1.94785750    -0.94065512
H     -0.88615627     1.82893026     0.63778318
H     -0.08669255    -0.40359120    -2.15820860
H     -0.77218526    -2.88445297     1.09108673
H      0.98130774    -2.84986617     1.01345053
H      0.96935879    -0.59191744     1.80859624
H     -0.77877482    -0.62656263     1.88637253
      14
Molecule       1839 -1427.81810303   CC1=CC(=O)NC1
C     -0.02775944     1.47962553     0.06085488
C      0.00040737    -0.01045146    -0.02450828
C     -0.03807897    -0.79683079    -1.10525893
C      0.01394033    -2.23317351    -0.70621847
O     -0.00035372    -3.22289715    -1.40751165
N      0.08424913    -2.20941700     0.67287144
C      0.08328794    -0.87472977     1.21747820
H      0.87070018     1.86508831     0.55848178
H     -0.08922799     1.93325472    -0.93094293
H     -0.88574977     1.82666886     0.64979396
H     -0.09809057    -0.49309789    -2.14105136
H      0.13126195    -3.05286519     1.21747175
H      0.99396781    -0.65268853     1.79420165
H     -0.77203022    -0.69114251     1.88528971
      13
Molecule       1840 -1362.26846390   CC1=CC(=O)OC1
C     -0.02942976     1.48508519     0.06413950
C     -0.00151368    -0.00185941    -0.03961452
C     -0.04429635    -0.78863886    -1.11778146
C      0.01143856    -2.20574278    -0.69886511
O     -0.00248692    -3.20974108    -1.35169111
O      0.08936251    -2.22475973     0.67882918
C      0.08694635    -0.89225824     1.17372467
H      0.87133990     1.85959702     0.56539821
H     -0.09548211     1.95455854    -0.91953782
H     -0.88427259     1.81974121     0.66426732
H     -0.10928090    -0.50124614    -2.15708911
H      1.00389997    -0.71652949     1.75197292
H     -0.76642778    -0.75672010     1.85154329
      13
Molecule       1841 -1295.69974939   NC1=CC(=N)OC1
N      0.06058701     1.34085080     0.15467671
C     -0.04188457    -0.02190154     0.04778476
C     -1.11852395    -0.82812202     0.03205814
C     -0.67040045    -2.21208844    -0.01381143
N     -1.37788712    -3.26252087    -0.04119585
O      0.71945251    -2.21739673    -0.03057147
C      1.19790923    -0.88205869     0.01850966
H      0.89685817     1.76664148    -0.21493046
H     -0.77358738     1.87423547    -0.03753114
H     -2.16190994    -0.55377281     0.04916664
H     -0.78217742    -4.09027700    -0.07614108
H      1.82457294    -0.67995316    -0.86251793
H      1.81770820    -0.73801443     0.91414496
      14
Molecule       1842 -1424.38123367   NC1=CC(=O)CC1
N      0.05304021     1.34672892     0.10871707
C     -0.03704679    -0.00695721     0.03457789
C     -1.15498802    -0.77510859     0.02153222
C     -0.80926312    -2.18958640    -0.01411877
O     -1.55668852    -3.14561236    -0.03675794
C      0.73343837    -2.28678872    -0.02341187
C      1.23259686    -0.83230329     0.00920896
H      0.92693138     1.79157729    -0.11678530
H     -0.77152552     1.90523164    -0.03819137
H     -2.17701239    -0.41926783     0.03424200
H      1.06502825    -2.86914606     0.84062822
H      1.05739270    -2.82903876    -0.91596373
H      1.83930689    -0.57080184    -0.86696085
H      1.84635048    -0.61012886     0.89018144
      13
Molecule       1843 -1311.22872621   NC1=CC(=O)NC1
N      0.06836011     1.35079947    -0.12432386
C     -0.03508075    -0.01302081    -0.03401827
C     -1.12391493    -0.80583143    -0.00507102
C     -0.70069556    -2.21877962     0.01564183
O     -1.37399709    -3.22625105    -0.03993206
N      0.69378347    -2.19622136     0.12601062
C      1.22133277    -0.86075742    -0.03184427
H      0.92036470     1.77014977     0.21486597
H     -0.75715024     1.88546080     0.09811126
H     -2.16224377    -0.50969680    -0.00661427
H      1.21508370    -3.01037242    -0.15495927
H      1.77708624    -0.72418976    -0.97125600
H      1.89334868    -0.57474377     0.79132098
      12
Molecule       1844 -1246.85315730   NC1=CC(=O)OC1
N      0.06596624     1.35176084     0.13530987
C     -0.04545884    -0.00167695     0.03989433
C     -1.12854757    -0.80261798     0.02295169
C     -0.68650714    -2.19516912    -0.02631987
O     -1.30932483    -3.21856144    -0.05760996
O      0.70890761    -2.20236873    -0.04010567
C      1.18796745    -0.87307278     0.00726570
H      0.93095515     1.78266173    -0.14880529
H     -0.75535452     1.91050759    -0.03206668
H     -2.17163393    -0.52738147     0.03991682
H      1.80949836    -0.66948249    -0.87581874
H      1.80843497    -0.72895948     0.90151131
      15
Molecule       1845 -1531.77571423   CC1=CCC(=O)C1
C     -0.01649256     1.49665836     0.03980455
C     -0.00174374     0.00200173    -0.00332420
C     -0.04332364    -0.77118741    -1.09412814
C     -0.01279536    -2.24184650    -0.78564962
C      0.05827781    -2.27634801     0.75047914
O      0.10074221    -3.26413436     1.43444103
C      0.06547793    -0.82556360     1.25762534
H      0.88101944     1.88796910     0.53563289
H     -0.06643337     1.92694317    -0.96424241
H     -0.87446836     1.86833878     0.61448036
H     -0.09417867    -0.38841038    -2.10795165
H     -0.90016765    -2.78961080    -1.12986942
H      0.85111854    -2.77017797    -1.21047768
H      0.96824683    -0.64040130     1.85553389
H     -0.78243610    -0.65989065     1.93612749
      14
Molecule       1846 -1428.06345923   CC1=CCC(=O)N1
C      0.02027327     1.51664909     0.00490627
C     -0.05586343     0.02823640    -0.00933772
C     -1.10742753    -0.78707773    -0.16405173
C     -0.64000950    -2.21641661    -0.09909241
C      0.87779647    -2.09028817     0.12199538
O      1.70370450    -2.96493464     0.24027651
N      1.12144189    -0.72833984     0.16034853
H      0.67639347     1.88991095    -0.79087883
H     -0.97160259     1.94961162    -0.13848527
H      0.42216969     1.88605848     0.95626729
H     -2.12819678    -0.46829317    -0.31185173
H     -1.07901398    -2.79369383     0.72331660
H     -0.82609183    -2.78996545    -1.01492370
H      2.04438679    -0.34962288     0.29532731
      14
Molecule       1847 -1426.11880739   CC1=CNC(=O)C1
C     -0.01484692     1.49988017     0.03954350
C     -0.00173378     0.00867838    -0.00899285
C     -0.04967989    -0.77941402    -1.08998909
N     -0.01751022    -2.14163753    -0.74243048
C      0.05613268    -2.31582136     0.62685809
O      0.09635017    -3.37295128     1.21230556
C      0.07053905    -0.88888721     1.20561042
H      0.88703373     1.89796165     0.52257643
H     -0.07180664     1.92807110    -0.96572141
H     -0.86966977     1.87953390     0.61427220
H     -0.10694461    -0.49810898    -2.13241266
H     -0.04361764    -2.91431522    -1.38605700
H      0.97944122    -0.74535631     1.80230441
H     -0.77494982    -0.76410488     1.89288209
      14
Molecule       1848 -1366.76143169   CC1=NCC(=N)N1
C     -0.01232258     1.48117699     0.02263712
C     -0.00562036    -0.01052028    -0.03903560
N     -0.05556202    -0.70672698    -1.11012457
C     -0.02500936    -2.11286058    -0.69148943
C      0.05284370    -2.11629371     0.83385897
N      0.09826332    -3.13685903     1.58815170
N      0.05926178    -0.75572786     1.14138295
H      0.89457898     1.85679872     0.50956729
H     -0.06617681     1.88108005    -0.98960656
H     -0.87031485     1.84515242     0.59885963
H     -0.91966539    -2.64063278    -1.03898910
H      0.83636177    -2.62922601    -1.12864037
H      0.14689023    -2.88049139     2.57604884
H      0.10478657    -0.37616344     2.07223304
      13
Molecule       1849 -1317.79184775   CC1=NCC(=O)N1
C     -0.01598909     1.49232117     0.01636671
C     -0.00640866     0.00129019    -0.04021868
N     -0.06014695    -0.69734514    -1.11158389
C     -0.02440639    -2.09936666    -0.69431906
C      0.06086547    -2.10331240     0.83803661
O      0.11306877    -3.01834521     1.62084818
N      0.06618464    -0.74530320     1.14065729
H      0.89411249     1.87044132     0.49524414
H     -0.07875353     1.88772972    -0.99732840
H     -0.87011049     1.85534281     0.59880208
H     -0.91979760    -2.63520156    -1.02883148
H      0.83774165    -2.61950147    -1.12665365
H      0.11566305    -0.38238899     2.07876327
      12
Molecule       1850 -1251.91653120   CC1=NCC(=O)O1
C      0.04439096     1.46333898     0.00405190
C     -0.05866640    -0.01821565    -0.01806114
N     -1.08618083    -0.72055961    -0.27222385
C     -0.65751508    -2.10906746    -0.16232540
C      0.82040805    -2.04889859     0.20555613
O      1.62908331    -2.89710842     0.40890103
O      1.11778992    -0.69039438     0.27641862
H      0.79339288     1.80173283    -0.71877121
H     -0.92507081     1.89761963    -0.23847612
H      0.36720505     1.80571869     0.99226417
H     -1.22333439    -2.64757229     0.60567008
H     -0.79766816    -2.65145590    -1.10367154
      12
Molecule       1851 -1202.29496492   NC1=NCC(=O)N1
N      0.02420398     1.36374158     0.14954955
C     -0.03069310    -0.00601302     0.02977442
N     -1.09994550    -0.71156343     0.01805757
C     -0.66205379    -2.10468218    -0.01753968
C      0.87386487    -2.08737074    -0.02523041
O      1.67068903    -2.99052367    -0.02085635
N      1.16700414    -0.72439009    -0.02949299
H      0.74402546     1.82275495    -0.39080754
H     -0.88509395     1.78891237     0.02835857
H     -1.02250742    -2.67097835     0.84966730
H     -1.03536973    -2.62089897    -0.91008548
H      2.09494915    -0.35640315     0.10521232
      15
Molecule       1852 -1532.15472995   CC1CC(=O)C=C1
C     -0.10519950     1.56851273     0.02610536
C      0.02817071     0.03818795    -0.01157119
C      0.81352916    -0.50663460    -1.22533074
C      1.94188750    -1.37547701    -0.64308087
O      2.74894309    -2.01280866    -1.27814552
C      1.84004816    -1.27247256     0.83237279
C      0.79763969    -0.50697010     1.17209920
H      0.87995780     2.04655710     0.00539122
H     -0.67577060     1.92928060    -0.83508952
H     -0.62086379     1.89900058     0.93393584
H     -0.98555766    -0.38548843     0.00722513
H      0.20370951    -1.10429509    -1.90841451
H      1.25972524     0.29662253    -1.82111292
H      2.53215546    -1.77165061     1.49849892
H      0.49992310    -0.27087372     2.18958411
      14
Molecule       1853 -1424.87069105   CC1NC(=O)C=C1
C     -0.06323080     1.58941452     0.01633644
C      0.02053307     0.05627782     0.00207276
N      0.80589773    -0.46780405    -1.09623519
C      1.85299218    -1.27398182    -0.69963955
O      2.63682624    -1.85000093    -1.42381459
C      1.78831347    -1.26329374     0.79544484
C      0.75485804    -0.52023057     1.19112153
H      0.93790092     2.02652114     0.06136377
H     -0.56324014     1.95722521    -0.88506181
H     -0.63771088     1.93319688     0.88234084
H     -1.00419480    -0.34871550    -0.02371825
H      0.58257250    -0.33208934    -2.06762916
H      2.50234498    -1.80132121     1.40241965
H      0.44006290    -0.31275409     2.20621758
      14
Molecule       1854 -1411.03473477   CC1OC(=N)C=C1
C     -0.03396102     1.55105795    -0.02869750
C      0.03103166     0.02566583     0.01604676
O      0.77951009    -0.46786798    -1.10932176
C      1.83110162    -1.23970059    -0.67503417
N      2.67192904    -1.81855630    -1.42452320
C      1.79227505    -1.26496798     0.79374721
C      0.75300044    -0.54234621     1.20820467
H      0.96941224     1.97930105     0.04420716
H     -0.49061746     1.88101209    -0.96530986
H     -0.63825421     1.92835053     0.80237041
H     -0.98721962    -0.38378065    -0.05880110
H      2.46301707    -1.63206525    -2.40661702
H      2.52150007    -1.80375184     1.38013859
H      0.43785929    -0.35678532     2.22666394
      13
Molecule       1855 -1360.27486631   CC1OC(=O)C=C1
C     -0.03244258     1.54812304    -0.02753281
C      0.03349011     0.02290312     0.01795844
O      0.78261423    -0.47012550    -1.09963891
C      1.83537382    -1.24172684    -0.66706453
O      2.60587045    -1.76445023    -1.42051243
C      1.78546377    -1.26417098     0.81659549
C      0.74448278    -0.53951625     1.21868706
H      0.97100684     1.97646064     0.04260271
H     -0.48922468     1.87507649    -0.96469025
H     -0.63571280     1.92588192     0.80380262
H     -0.98246469    -0.39029680    -0.05716916
H      2.51230973    -1.80301496     1.40606750
H      0.41858123    -0.34641279     2.23287134
      13
Molecule       1856 -1343.21476638   OC1CC(=O)C=C1
O      0.00637427     1.44341211     0.09980716
C      0.01096256     0.02511490    -0.01514664
C     -1.43303676    -0.49033563    -0.09040267
C     -1.47560035    -1.41873229    -1.31284027
O     -2.39282103    -2.13486336    -1.63490925
C     -0.17375717    -1.26245267    -2.01289234
C      0.63406997    -0.46331017    -1.31082927
H      0.91551601     1.74246038     0.20634044
H      0.54256010    -0.42057777     0.84046023
H     -1.77562044    -1.01027115     0.80639205
H     -2.10390053     0.35718428    -0.26201236
H      0.03919756    -1.75200880    -2.95495530
H      1.64201093    -0.17450039    -1.59393993
      19
Molecule       1857 -1827.73930027   CC1CC(C)C=C1
C     -0.07874753     1.59452490     0.00836242
C      0.01885393     0.06509735     0.02643633
C      0.80076736    -0.53369376    -1.17314086
C      1.56822324    -1.76697090    -0.62636538
C      2.94474385    -1.98063445    -1.26553697
C      1.60188216    -1.48437179     0.86139664
C      0.77257504    -0.50375256     1.21081120
H      0.91845413     2.04848264     0.01510209
H     -0.60273983     1.94598168    -0.88705751
H     -0.62433020     1.96991550     0.88101820
H     -1.00756972    -0.33471756     0.03692512
H      0.15612330    -0.77609143    -2.02286804
H      1.53032802     0.20801122    -1.52316399
H      0.97513434    -2.67918736    -0.79845443
H      3.58664866    -1.10655211    -1.10909954
H      3.45295518    -2.85131285    -0.83687950
H      2.85736846    -2.14546128    -2.34491841
H      2.21805864    -2.06047741     1.54484740
H      0.60494493    -0.15304020     2.22450573
      17
Molecule       1858 -1641.38906828   CC1CC(O)C=C1
C      0.06390780     1.58053756    -0.02042802
C      0.04798614     0.04828156     0.02345679
C      0.74425471    -0.63603082    -1.18229255
C      1.48691318    -1.87649902    -0.61744768
O      2.74996193    -2.12798562    -1.22106877
C      1.55076138    -1.58299663     0.86448142
C      0.78496503    -0.54834493     1.20430927
H      1.09150389     1.95951638    -0.05175013
H     -0.45988429     1.95440511    -0.90642951
H     -0.42518963     2.00862660     0.86127633
H     -1.00345490    -0.27358655     0.06836158
H      0.05520635    -0.88631236    -1.99265103
H      1.49850308     0.04216764    -1.60110869
H      0.92021551    -2.79775210    -0.80505878
H      3.31998507    -1.37982671    -1.01005561
H      2.14393117    -2.19191959     1.53815624
H      0.65225819    -0.16946584     2.21331060
      17
Molecule       1859 -1642.02724541   CC1OC(C)C=C1
C      0.19589719     1.53772115    -0.11978393
C     -0.00494846     0.03281514     0.05666835
O      0.55609022    -0.66691719    -1.05889798
C      1.41804873    -1.72295747    -0.62222340
C      2.76199919    -1.62852181    -1.34409997
C      1.48606698    -1.55205799     0.87357334
C      0.68596057    -0.56483347     1.25529589
H      1.26181298     1.78313520    -0.12963566
H     -0.24609429     1.86652827    -1.06456359
H     -0.28533140     2.08934805     0.69492684
H     -1.08976126    -0.17132231     0.09768776
H      0.95324425    -2.69209354    -0.87699293
H      3.26976085    -0.69432433    -1.08728451
H      3.40827768    -2.46851438    -1.06776504
H      2.60853909    -1.65548986    -2.42659918
H      2.10558222    -2.17378954     1.50810376
H      0.51719257    -0.21390399     2.26591156
      15
Molecule       1860 -1454.67990087   OC1CC(O)C=C1
O      0.05550677     1.42491375     0.08109770
C      0.05238683     0.00487267     0.02835854
C     -1.35605577    -0.64343298    -0.01914745
C     -1.23818850    -1.86022258    -0.97402922
O     -2.37071967    -2.08138291    -1.80334718
C      0.03926444    -1.57441148    -1.73083912
C      0.73246439    -0.57262264    -1.19243205
H     -0.33218542     1.74476463    -0.74120555
H      0.58592676    -0.29308963     0.93951010
H     -1.74647039    -0.90321662     0.96687841
H     -2.05402191     0.07762820    -0.46216193
H     -1.14380215    -2.79283389    -0.40396701
H     -2.45277644    -1.31987433    -2.38829487
H      0.32864804    -2.16882945    -2.59101893
H      1.69239393    -0.19798982    -1.53179970
      17
Molecule       1861 -1644.58434649   CC1=CCC(O)C1
C      0.26091773     1.41275488     0.09448545
C     -0.00848988    -0.05597962     0.01162458
C      0.02375207    -0.82875678    -1.07592952
C     -0.33819278    -2.26144569    -0.77757762
C     -0.29782567    -2.32844170     0.77349924
O      0.95368003    -2.81395931     1.25053670
C     -0.40101713    -0.85993952     1.23344099
H      1.09140606     1.62392149     0.78023071
H      0.51048300     1.83463051    -0.88297072
H     -0.60932706     1.95522775     0.48674366
H      0.25877724    -0.47830032    -2.07566627
H     -1.33641705    -2.51346189    -1.16375127
H      0.35710672    -2.98825906    -1.21805280
H     -1.11607846    -2.94297487     1.17423597
H      1.07776117    -3.70198400     0.90073204
H      0.25753706    -0.69282922     2.09314728
H     -1.41991288    -0.60764263     1.55840673
      19
Molecule       1862 -1831.38701281   CC1CC=C(C)C1
C     -0.05289867     1.54232883     0.02538431
C      0.08113886     0.02078243     0.00254390
C      0.90595866    -0.53940111    -1.18902016
C      1.56509536    -1.76498857    -0.60674589
C      1.49151362    -1.80377164     0.72573927
C      2.07153611    -2.83600513     1.64003818
C      0.75720395    -0.58929763     1.25800598
H      0.93089357     2.02158361     0.09325229
H     -0.54113345     1.91400268    -0.88214989
H     -0.64619676     1.87900318     0.88257207
H     -0.92324934    -0.41534599    -0.06761348
H      0.27917671    -0.75484016    -2.06263629
H      1.66048785     0.18779078    -1.52756184
H      2.07627181    -2.50354054    -1.21649050
H      2.58291476    -3.62776712     1.08537933
H      2.79327094    -2.38885689     2.33635364
H      1.29382781    -3.30108167     2.25969942
H      1.46989820     0.11602256     1.71420040
H      0.03350790    -0.83763975     2.04454154
      16
Molecule       1863 -1541.86606649   CC1CN=C(C)O1
C     -0.26029170     1.52569397    -0.02513024
C      0.07885654     0.04486106     0.03387152
C      0.94913331    -0.47772687    -1.14356019
N      2.20900293    -0.91569497    -0.52987332
C      2.08224132    -0.73317953     0.72121661
C      3.10222854    -1.03368267     1.76594507
O      0.91398323    -0.21455855     1.19405249
H      0.64835645     2.12298000    -0.15233322
H     -0.92373630     1.72511176    -0.87321498
H     -0.76401109     1.85046823     0.88953169
H     -0.83324819    -0.54675086     0.16434434
H      0.47990486    -1.31414199    -1.67298812
H      1.14327312     0.30600065    -1.88579194
H      3.99427014    -1.44912137     1.29861872
H      3.36348506    -0.12311009     2.31426683
H      2.70103085    -1.74649829     2.49323250
      15
Molecule       1864 -1470.33186955   CC1CC(=O)CO1
C      0.41124943     1.37515447     0.18253722
C     -0.17083956     0.00349167    -0.15613839
C      0.52852154    -0.68509699    -1.33648700
C      1.58941410    -1.54986547    -0.65476131
O      2.54005024    -2.08152804    -1.16179920
C      1.20617665    -1.59943420     0.82672749
O     -0.02198752    -0.91378344     0.94720621
H      1.49758283     1.32817897     0.31836189
H      0.20443501     2.08906210    -0.62153961
H     -0.03311687     1.75431140     1.10649108
H     -1.24885637     0.09486880    -0.31575341
H     -0.15626604    -1.35293634    -1.87191407
H      0.97969579    -0.00940187    -2.06566700
H      1.08678052    -2.63273289     1.16962591
H      2.01151220    -1.13902709     1.42125610
      16
Molecule       1865 -1541.16074585   CC1CCC(=N)O1
C      0.42945321     1.44320623     0.02812590
C     -0.10326022     0.01512172    -0.00845044
C      0.37590560    -0.81492799    -1.21648146
C      1.64116101    -1.49322296    -0.67468997
C      1.37167798    -1.58370563     0.81212592
N      1.96970773    -2.33975080     1.62755511
O      0.37230193    -0.71376138     1.14727221
H      1.51833158     1.46334923    -0.08569082
H     -0.01161045     2.03315447    -0.78180446
H      0.17724732     1.91952227     0.97924859
H     -1.19456382     0.02742056     0.06880773
H     -0.37644191    -1.56519643    -1.47667216
H      0.55244686    -0.19534731    -2.09826674
H      1.84444482    -2.47781334    -1.09583968
H      2.53270860    -0.87753564    -0.83706916
H      1.61101055    -2.19770930     2.57358384
      17
Molecule       1866 -1661.53274974   CC1CCC(=O)C1
C     -0.15343641     1.53301684    -0.00237255
C      0.07700054     0.02440763     0.02658457
C      0.85162743    -0.52193418    -1.19718192
C      1.32227801    -1.91678594    -0.76345156
C      1.50859151    -1.81334270     0.75702648
O      2.03387942    -2.63636040     1.46057296
C      0.90664613    -0.48178182     1.21925809
H      0.80060564     2.07292913    -0.02190243
H     -0.72216972     1.82911787    -0.89047309
H     -0.70983507     1.87163144     0.87773189
H     -0.89983067    -0.47900864     0.05540858
H      0.24302553    -0.53102940    -2.10546759
H      1.71765117     0.12314468    -1.39443178
H      0.54724707    -2.67352375    -0.94416085
H      2.23441763    -2.27639432    -1.24568344
H      1.74485317     0.20193398     1.42008033
H      0.35862564    -0.59850097     2.15736748
      16
Molecule       1867 -1556.98716217   CC1CCC(=O)N1
C     -0.06385425     1.56937933    -0.00011124
C      0.06175331     0.04916587     0.00723452
C      0.80398235    -0.53414756    -1.21991577
C      1.48889072    -1.80112644    -0.68642527
C      1.65963766    -1.53623951     0.81399398
O      2.32955080    -2.16452985     1.60325016
N      0.88346134    -0.44358490     1.10495340
H      0.92431401     2.03774833    -0.04707134
H     -0.64663171     1.89750904    -0.86686772
H     -0.57344120     1.93309238     0.89856706
H     -0.94938113    -0.38598167     0.06440657
H      0.12512939    -0.71657706    -2.05574911
H      1.55740340     0.18768846    -1.55372913
H      0.85654721    -2.69002517    -0.79675706
H      2.45058032    -2.02762979    -1.14969195
H      0.72671332    -0.18405950     2.06665560
      15
Molecule       1868 -1490.90225746   CC1CCC(=O)O1
C      0.34743909     1.45556014     0.05225131
C     -0.10177541     0.00211979    -0.03807099
C      0.45638749    -0.76415947    -1.25875778
C      1.71323379    -1.43106449    -0.69502034
C      1.42958665    -1.53530662     0.80088100
O      1.99857988    -2.19307600     1.62209822
O      0.38159864    -0.72531488     1.11384656
H      1.43642451     1.53916658    -0.02778838
H     -0.10205645     2.04031000    -0.75664213
H      0.04105496     1.89103503     1.00676785
H     -1.19305684    -0.05132596     0.00719818
H     -0.26164266    -1.52079742    -1.58706274
H      0.65072884    -0.09855156    -2.10228587
H      1.93314630    -2.41763152    -1.10457012
H      2.61133411    -0.81744385    -0.82493903
      16
Molecule       1869 -1555.31422192   CC1CNC(=O)C1
C     -0.05098049     1.54963676     0.00648596
C      0.06041172     0.02779446     0.00642159
C      0.90434563    -0.53836819    -1.16317154
N      1.38478534    -1.79853833    -0.62764525
C      1.38447656    -1.87827246     0.74179596
O      1.83193102    -2.79029705     1.40066759
C      0.73166057    -0.58712513     1.24781366
H      0.93525020     2.01627763     0.10960929
H     -0.49958989     1.91615417    -0.92337522
H     -0.67371040     1.89943669     0.83575197
H     -0.94429489    -0.40299933    -0.08156794
H      0.30818931    -0.68629042    -2.06961331
H      1.73229384     0.14255800    -1.41531786
H      1.89703018    -2.47588632    -1.17019110
H      1.52895170     0.06017604     1.63601935
H      0.04988786    -0.79531364     2.07428524
      15
Molecule       1870 -1442.52818000   CC1CNC(=O)N1
C      0.12142433     1.52673731     0.05392695
C     -0.06292653     0.00881485    -0.04426711
C      0.71610851    -0.62190915    -1.22867009
N      1.97694988    -0.97235938    -0.59529441
C      1.81036105    -1.16840929     0.77106093
O      2.61889206    -1.63443076     1.54145651
N      0.52931619    -0.71945745     1.07447962
H      1.18419822     1.78736502     0.06489243
H     -0.35220193     2.02937265    -0.79596021
H     -0.33729905     1.91552250     0.96909065
H     -1.12951582    -0.22470649    -0.12699260
H      0.18402746    -1.50137288    -1.61807932
H      0.85360736     0.09026603    -2.04790199
H      2.65003235    -1.55982268    -1.06047012
H      0.37092535    -0.41852871     2.02367576
      14
Molecule       1871 -1378.42432268   CC1CNC(=O)O1
C     -0.13099999     1.54698966     0.02327773
C      0.13073497     0.05390817     0.00661898
C      0.89862038    -0.46983633    -1.22581464
N      1.68465685    -1.51866390    -0.60670201
C      1.86062003    -1.27563699     0.74173553
O      2.63367246    -1.80115461     1.49216110
O      0.97031425    -0.30891605     1.12009412
H      0.80790908     2.10326860    -0.05214587
H     -0.77274487     1.82672732    -0.81861537
H     -0.63294370     1.83843553     0.94919275
H     -0.81098406    -0.49963003     0.11468595
H      0.22284178    -0.85428162    -1.99488070
H      1.52160671     0.31973254    -1.67172681
H      2.44159055    -1.97640288    -1.08803627
      16
Molecule       1872 -1539.02219358   CC1COC(=N)C1
C     -0.17689314     1.50362278    -0.00598131
C      0.09210201     0.00266758     0.04106615
C      0.95350984    -0.52076452    -1.11959843
O      1.55505648    -1.73389441    -0.64291378
C      1.56283600    -1.75387369     0.72689691
N      2.04326604    -2.68784487     1.42640616
C      0.90677587    -0.49353333     1.24627876
H      0.75954343     2.07211381     0.02467258
H     -0.71046298     1.78428364    -0.92035256
H     -0.78828187     1.82111621     0.84416030
H     -0.86267673    -0.53735945     0.02247874
H      0.38514505    -0.75794776    -2.02237544
H      1.74529308     0.19481913    -1.38236857
H      2.43911636    -3.41433258     0.82667140
H      1.68762239     0.23181561     1.51008729
H      0.32328559    -0.69252221     2.14550092
      14
Molecule       1873 -1357.75353327   CC1COC(=N)O1
C      0.11931055     1.47871674     0.19588466
C     -0.03888184    -0.00396008    -0.11228785
C      0.82081798    -0.50512345    -1.28491895
O      1.97431918    -1.04518257    -0.63658328
C      1.67338447    -1.29338683     0.67299520
N      2.39348338    -1.88890337     1.51346648
O      0.45250836    -0.79752622     0.98050565
H      1.17693238     1.74458048     0.28985430
H     -0.32104746     2.08097461    -0.60550996
H     -0.38468282     1.72671244     1.13313881
H     -1.09337176    -0.26022599    -0.24393935
H      0.32364340    -1.29302436    -1.86196967
H      1.13849719     0.29315535    -1.95942039
H      3.24867904    -2.21473030     1.06956539
      15
Molecule       1874 -1488.63443824   CC1COC(=O)C1
C     -0.28868665     1.51534422     0.00416291
C      0.10055831     0.04008632     0.02106778
C      1.03197517    -0.37432503    -1.13286064
O      1.74930093    -1.52869103    -0.67093751
C      1.73729851    -1.59275646     0.69168773
O      2.30793278    -2.45243523     1.29532846
C      0.91553917    -0.42702771     1.23306715
H      0.59630421     2.15638097     0.08620540
H     -0.80862352     1.77772063    -0.92343934
H     -0.95554592     1.75724105     0.83714343
H     -0.80664628    -0.57324945    -0.04149733
H      0.50343259    -0.65057679    -2.04797490
H      1.75320349     0.41908373    -1.37044185
H      1.61351870     0.35005424     1.57112438
H      0.32888468    -0.74184009     2.09692580
      14
Molecule       1875 -1376.80597576   CC1COC(=O)N1
C      0.07400407     1.54444859     0.06786642
C     -0.05537146     0.02278516    -0.04301705
C      0.77580433    -0.58962622    -1.19447983
O      1.99966490    -1.01888296    -0.58870667
C      1.82907807    -1.11816530     0.76661229
O      2.67451798    -1.52012106     1.51488952
N      0.54981836    -0.69581993     1.06834515
H      1.12646041     1.84299806     0.10955464
H     -0.39169226     2.03337173    -0.79412611
H     -0.42321705     1.91431736     0.97044674
H     -1.11023133    -0.25151434    -0.14942089
H      0.27409166    -1.45699886    -1.63739394
H      1.00999014     0.13163556    -1.98061174
H      0.37004271    -0.43809380     2.02573517
      13
Molecule       1876 -1311.40819392   CC1COC(=O)O1
C     -0.08868559     1.55195744     0.00729776
C      0.09866849     0.04771669     0.02517002
C      0.85427255    -0.53648955    -1.18071140
O      1.70609299    -1.52453629    -0.59973355
C      1.79897862    -1.31550567     0.74084353
O      2.52963343    -1.90671279     1.46816661
O      0.94007424    -0.33802296     1.12649426
H      0.87633080     2.05868755    -0.08549157
H     -0.71929811     1.84106569    -0.83978948
H     -0.57349111     1.89112961     0.92586660
H     -0.86629773    -0.45688558     0.15808254
H      0.20098545    -1.01585631    -1.91200843
H      1.46963482     0.21865526    -1.68408503
      14
Molecule       1877 -1353.13129852   CC1OCC(=N)O1
C      0.30159923     1.39564919    -0.05600370
C     -0.16864763    -0.04232770     0.08695487
O      0.13635667    -0.83352455    -1.04306295
C      1.30472773    -1.58150172    -0.74918185
C      1.38773461    -1.57033893     0.76124399
N      2.16411858    -2.26506734     1.46873911
O      0.46926676    -0.66850212     1.20862393
H      1.38314394     1.43253935    -0.21621243
H     -0.19806816     1.86048653    -0.91007451
H      0.06026738     1.96312257     0.84691341
H     -1.25079665    -0.09291743     0.25244891
H      1.19857196    -2.59530935    -1.14190901
H      2.20604705    -1.13024393    -1.18739107
H      2.03659943    -2.06190475     2.46090738
      13
Molecule       1878 -1303.21041022   CC1OCC(=O)O1
C      0.07397093     1.55404008     0.01420737
C      0.10018007     0.04578699    -0.00187804
O      0.77727247    -0.42677286    -1.14779111
C      1.41843404    -1.62970789    -0.77621558
C      1.58611369    -1.51627478     0.73527595
O      2.23809269    -2.18729441     1.47637993
O      0.82366145    -0.46295982     1.13050326
H      1.09528631     1.94182146     0.00844214
H     -0.45220850     1.91693392    -0.87243820
H     -0.44578850     1.91257203     0.90576220
H     -0.91544016    -0.38000875     0.04672328
H      0.81752117    -2.52091596    -1.01497042
H      2.38410007    -1.71075890    -1.27952912
      16
Molecule       1879 -1527.69690268   CN1CCC(=O)C1
C      0.61437010     1.38239798    -0.03196559
N     -0.08860638     0.10489027     0.04422056
C      0.18219790    -0.77061703    -1.11580241
C      1.45379266    -1.57237420    -0.77611972
C      1.40883949    -1.65357060     0.75375823
O      2.09198166    -2.34106839     1.46534477
C      0.29742277    -0.68910104     1.21120616
H      1.71652452     1.30237424    -0.07730443
H      0.28021454     1.92598054    -0.92074338
H      0.36104621     1.98824945     0.84297709
H     -0.66716513    -1.45274914    -1.24703078
H      0.26844559    -0.17410766    -2.02617079
H      1.50972466    -2.56882548    -1.21997371
H      2.36554380    -1.03519983    -1.06331681
H      0.62446867    -0.07246786     2.05154472
H     -0.54752732    -1.29971986     1.56307181
      15
Molecule       1880 -1474.02727282   OC1CCC(=O)C1
O      0.02413307     1.38851918     0.18795214
C      0.04901114    -0.01262042    -0.00948857
C     -1.39556324    -0.53768230    -0.06887366
C     -1.28022133    -1.90308094    -0.75961007
C     -0.05407653    -1.78382259    -1.67639618
O      0.28815600    -2.58790154    -2.50284465
C      0.65919495    -0.46860266    -1.34565749
H      0.93037988     1.69752081     0.28341766
H      0.57894912    -0.50875088     0.82006518
H     -1.86220696    -0.57773226     0.91749223
H     -1.97685462     0.15997090    -0.68236238
H     -1.06940664    -2.70537358    -0.04020782
H     -2.16279716    -2.21183676    -1.32472989
H      0.39037879     0.26344237    -2.11974508
H      1.74544545    -0.58619840    -1.35932460
      14
Molecule       1881 -1367.40211886   OC1CNC(=O)C1
O     -0.06564228     1.44465749     0.01628851
C     -0.00130219     0.02705683     0.01705692
C      0.58604037    -0.52371144     1.34488505
N     -0.58666679    -0.67446481     2.17854160
C     -1.78132379    -0.69271711     1.50665157
O     -2.87274355    -0.86759283     1.99884928
C     -1.44479583    -0.48173354     0.02637335
H      0.83263303     1.78977692     0.03838111
H      0.57356626    -0.33831265    -0.84349765
H      1.10631923    -1.47914428     1.18057005
H      1.30561001     0.18273208     1.77464772
H     -0.55368879    -0.87295893     3.16533426
H     -2.12896634     0.22835073    -0.43898105
H     -1.54107746    -1.44206367    -0.49067427
      14
Molecule       1882 -1350.91117002   OC1COC(=N)C1
O     -0.45125712     1.40023823     0.34418539
C     -0.00887722     0.09047333     0.02946750
C      0.68589911    -0.59346219     1.21986421
O     -0.36348516    -1.14413506     2.02219214
C     -1.50944662    -1.28086684     1.28135533
N     -2.59083577    -1.76155775     1.71566853
C     -1.25560073    -0.77982435    -0.12440162
H      0.31894338     1.94886334     0.52423825
H      0.63037227     0.08884763    -0.86322995
H      1.35447373    -1.39797267     0.88545105
H      1.25730818     0.10729583     1.83593761
H     -2.49183228    -2.04130708     2.69312026
H     -2.10660789    -0.22506549    -0.51768771
H     -1.05993799    -1.63128030    -0.78463787
      13
Molecule       1883 -1300.60185336   OC1COC(=O)C1
O     -0.34015542     1.42930520     0.24230608
C      0.01096106     0.07663171     0.00553394
C      0.65340537    -0.58465780     1.24101993
O     -0.42933441    -1.04026612     2.05770741
C     -1.58004199    -1.14092034     1.32815175
O     -2.60338833    -1.53523014     1.80053842
C     -1.29341021    -0.70441365    -0.10551758
H      0.46489709     1.93424698     0.39623575
H      0.65371472    -0.02105865    -0.87890429
H      1.28116732    -1.43988169     0.96074190
H      1.25231004     0.11746475     1.82784993
H     -2.11145343    -0.10665023    -0.50668810
H     -1.17973075    -1.60071608    -0.72410703
      17
Molecule       1884 -1645.25766415   CC1=CC(O)CC1
C     -0.09850086     1.45959860     0.00881314
C     -0.01205363    -0.03330609    -0.04316712
C     -0.26129346    -0.82191484    -1.09305075
C      0.01218482    -2.27781412    -0.81164751
O      1.14812126    -2.75848316    -1.53746804
C      0.18727848    -2.30946609     0.73182363
C      0.40961832    -0.84142693     1.16819207
H      0.86540758     1.90075159     0.29371702
H     -0.39670455     1.88344026    -0.95365581
H     -0.82253158     1.78643597     0.76594605
H     -0.55549239    -0.47447983    -2.07809979
H     -0.79963903    -2.93823755    -1.13391895
H      1.84051106    -2.09409456    -1.44849211
H     -0.72211925    -2.70194150     1.19671992
H      1.00710764    -2.97773899     1.00586471
H      1.45462623    -0.62488629     1.43131693
H     -0.17892500    -0.57929793     2.05579719
      19
Molecule       1885 -1831.41587825   CC1CCC(C)=C1
C     -0.10448227     1.57233178    -0.01322239
C      0.01417633     0.04437103     0.00684178
C      0.81916999    -0.53810981    -1.18695733
C      1.58812767    -1.75370040    -0.61950708
C      1.61886791    -1.48525482     0.87330882
C      2.48452840    -2.28306713     1.79639108
C      0.76158764    -0.51509610     1.19738329
H      0.88621922     2.03990926     0.01001128
H     -0.61881296     1.91622254    -0.91731400
H     -0.66913222     1.94040108     0.85029854
H     -1.00761764    -0.36833167     0.00040812
H      0.18634652    -0.79028503    -2.04240784
H      1.53658350     0.21716511    -1.52839018
H      1.06760534    -2.70141201    -0.82330350
H      2.59069607    -1.86140466    -1.05161923
H      3.54503715    -2.18497178     1.53024537
H      2.36478117    -1.97010596     2.83734726
H      2.24925790    -3.35375743     1.73444468
H      0.57552673    -0.17012754     2.21053176
      16
Molecule       1886 -1540.44664007   CC1COC(C)=N1
C     -0.00372026     1.50172421     0.07128836
C     -0.00661451    -0.02336946    -0.02520385
C      0.85383853    -0.58449160    -1.19296765
O      1.80116095    -1.46099449    -0.54778210
C      1.53748935    -1.37865080     0.78829261
C      2.43214301    -2.20199212     1.65027312
N      0.58281070    -0.63730040     1.17799685
H      1.02026745     1.87963273     0.16067652
H     -0.46087798     1.95043364    -0.81726673
H     -0.56393124     1.82823096     0.95125589
H     -1.04513956    -0.36651626    -0.11102330
H      0.28354883    -1.16868922    -1.92025952
H      1.41099760     0.19512795    -1.72376953
H      2.35474744    -3.25867804     1.37540428
H      3.47583157    -1.90525037     1.50664023
H      2.15438171    -2.07435245     2.69578456
      17
Molecule       1887 -1642.92458395   CC1OCC(C)=C1
C      0.07309217     1.54812903    -0.05834761
C     -0.05292165     0.02823483     0.05070321
O      0.58069054    -0.59325777    -1.07644645
C      1.51805030    -1.56709297    -0.64053281
C      1.53260626    -1.48166925     0.86570073
C      2.43933722    -2.32467615     1.70166971
C      0.63164817    -0.57956036     1.24515463
H      1.12466576     1.84816229    -0.02688826
H     -0.36090524     1.89487651    -1.00054022
H     -0.45697398     2.03885351     0.76507423
H     -1.12567840    -0.23343349     0.03867357
H      1.21968343    -2.57124447    -0.98852090
H      2.50673775    -1.35949496    -1.08078975
H      3.49266568    -2.14034427     1.45492274
H      2.30106354    -2.12830082     2.76780425
H      2.26091230    -3.39322450     1.52639898
H      0.39492792    -0.29659773     2.26391760
      17
Molecule       1888 -1585.87707061   CC1CC(O)CO1
C      0.66943869     1.40402405    -0.19842520
C      0.04640768     0.02860281     0.01382741
C      0.24275455    -0.94850147    -1.17011188
C      1.40826522    -1.83103076    -0.71730113
O      2.61312256    -1.16076084    -1.06946481
C      1.17059658    -1.86984465     0.79461929
O      0.67685598    -0.59235709     1.14949788
H      1.72049714     1.29671773    -0.47784670
H      0.14448650     1.94746996    -0.99152881
H      0.60603990     1.99307311     0.72107049
H     -1.02271473     0.14189195     0.24063591
H     -0.64858776    -1.56359811    -1.32283147
H      0.47496845    -0.43957800    -2.10749852
H      1.37637644    -2.83562637    -1.16243112
H      3.34330923    -1.59557157    -0.61783086
H      0.44623796    -2.66528469     1.04084535
H      2.08689886    -2.06200741     1.36661161
      21
Molecule       1889 -1960.20654918   CC1CCC(C)C1
C     -0.16222873     1.54784428    -0.00600592
C      0.06139863     0.03701470     0.01491777
C      0.85617111    -0.50502469    -1.20158526
C      1.62791072    -1.75518082    -0.69324401
C      1.25903311    -1.91144991     0.80478505
C      2.35443851    -2.55037959     1.65616341
C      0.85828216    -0.48680496     1.22071993
H      0.79442973     2.08388896    -0.01251671
H     -0.72107887     1.85720643    -0.89609922
H     -0.72571169     1.88244518     0.87183399
H     -0.92069426    -0.45663314     0.03024008
H      0.19735981    -0.73077069    -2.04540760
H      1.55814403     0.26004480    -1.55285209
H      1.39057057    -2.65810420    -1.26370937
H      2.70888031    -1.60207748    -0.79134120
H      0.35922798    -2.53933412     0.87261273
H      3.27204667    -1.95067185     1.62570502
H      2.04834139    -2.63812577     2.70433804
H      2.60385678    -3.55547869     1.29860020
H      1.76066447     0.12608179     1.36472449
H      0.29211617    -0.45483265     2.15779027
      19
Molecule       1890 -1776.06389550   CC1CCC(C)O1
C      0.01937689     1.56694050     0.17160077
C      0.11184214     0.05624369     0.05068048
C      0.80628167    -0.46909582    -1.22837020
C      1.58755309    -1.71311909    -0.73877013
C      1.26569693    -1.77833751     0.77338164
C      2.40776694    -2.22917637     1.66658588
O      0.89262298    -0.45158293     1.12596393
H      1.01790337     2.01308004     0.12557916
H     -0.58464372     1.97982749    -0.64244280
H     -0.44192158     1.85249463     1.12117304
H     -0.90225513    -0.37820114     0.11005557
H      0.08225136    -0.70119786    -2.01374956
H      1.48757539     0.28951264    -1.62541133
H      1.29370211    -2.63173974    -1.25326001
H      2.66357256    -1.58374380    -0.88950383
H      0.39778456    -2.44497809     0.92489728
H      3.27334071    -1.57182973     1.53661440
H      2.11066981    -2.20333216     2.71877024
H      2.70684556    -3.25237197     1.41837707
      19
Molecule       1891 -1773.03678982   CC1CCC(O)C1
C     -0.02241464     1.54514007     0.00270737
C      0.08478380     0.02127370    -0.00677441
C      0.88855137    -0.56624911    -1.18325866
C      1.18668638    -1.99843929    -0.71793640
C      1.55735453    -1.84211447     0.77456322
O      2.96333806    -1.72493194     0.97784452
C      0.77920008    -0.57734142     1.24361491
H      0.97127415     2.00626774     0.05508796
H     -0.51571990     1.91784397    -0.90151893
H     -0.59712976     1.90070319     0.86465059
H     -0.93010532    -0.39565958    -0.06714149
H      0.35297752    -0.51626566    -2.13588248
H      1.82361246    -0.00164845    -1.31535422
H      0.27947670    -2.60815287    -0.81212722
H      1.98381101    -2.50343054    -1.26965867
H      1.28131904    -2.72875604     1.35096709
H      3.27043195    -0.95403115     0.48881911
H      1.50254808     0.13036944     1.66564478
H      0.06468496    -0.80182185     2.04090297
      19
Molecule       1892 -1773.29595123   CC1COC(C)C1
C     -0.55361480     1.44287831    -0.01586337
C      0.14431794     0.08549185     0.00058456
C      1.18016934    -0.10670914    -1.11989628
O      2.13464046    -1.05342948    -0.65071583
C      1.93235709    -1.31903500     0.74514877
C      3.28397884    -1.40686408     1.43723198
C      1.00387501    -0.20449402     1.24040428
H      0.17216883     2.25768328     0.08784140
H     -1.09938030     1.59939762    -0.95269884
H     -1.27411061     1.53009925     0.80374219
H     -0.61159458    -0.70600227    -0.08750530
H      0.73309645    -0.47507808    -2.05133440
H      1.68501149     0.84630735    -1.34594046
H      1.41712159    -2.28953634     0.84235361
H      3.81365013    -0.45143748     1.36720542
H      3.16012347    -1.66215141     2.49500934
H      3.90401966    -2.17691784     0.96957949
H      1.59154887     0.68360140     1.50793251
H      0.41970059    -0.49851399     2.11673825
      17
Molecule       1893 -1590.80552998   CC1COC(C)O1
C     -0.31791731     1.58280690     0.06065377
C      0.19072169     0.15424592     0.03773420
C      1.03142933    -0.23416615    -1.19859375
O      2.07717050    -1.04763818    -0.68166683
C      1.88216090    -1.16290941     0.72272901
C      3.21030166    -1.16610702     1.44509758
O      1.10945104    -0.05167063     1.10603416
H      0.51693992     2.28453457    -0.02626152
H     -1.00901577     1.75512276    -0.77050285
H     -0.84851978     1.78826703     0.99417552
H     -0.65254764    -0.54832690     0.14347990
H      0.44387317    -0.78650514    -1.94210760
H      1.46720359     0.64948529    -1.68288604
H      1.31765790    -2.09347317     0.92734478
H      3.74193701    -0.23381057     1.24017167
H      3.05151546    -1.26252186     2.52232136
H      3.81670564    -2.00776975     1.10153401
      17
Molecule       1894 -1586.27553912   OC1CCC(O)C1
O     -0.21119922     1.44916016     0.23811158
C     -0.00559984     0.05148901     0.03430727
C      0.70045061    -0.59535579     1.24488932
C     -0.44551856    -0.80642907     2.24108150
C     -1.57384941    -1.35422325     1.34664772
O     -2.88618946    -1.13497368     1.83883592
C     -1.40148196    -0.60808433     0.00300317
H      0.65351299     1.86671118     0.30918288
H      0.55011796    -0.11250708    -0.89944637
H      1.13271829    -1.55965137     0.94720443
H      1.51859444     0.02289997     1.62899074
H     -0.19265124    -1.46928248     3.07440026
H     -0.76772115     0.15779434     2.64813200
H     -1.40933164    -2.43292297     1.18956985
H     -2.98085182    -1.62595362     2.66107448
H     -2.16224413     0.17173148    -0.07602334
H     -1.51753469    -1.27907747    -0.85111654
      17
Molecule       1895 -1604.23297760   CC12CC(C1)C2O
C     -0.02957020     1.46730832     0.06492725
C     -0.00210744    -0.03618715     0.01842255
C      0.61687801    -0.96003700    -1.07521535
C      0.01814313    -1.94026866    -0.02866132
C      0.63573351    -1.01515383     1.06084912
C     -1.23066707    -1.00932032    -0.02813140
O     -2.18035035    -1.03704580     1.00044159
H      0.97965382     1.88593432     0.14422295
H     -0.49494235     1.87899383    -0.83741398
H     -0.60885273     1.81719698     0.92662683
H      0.14694424    -0.93911455    -2.06335472
H      1.70682061    -0.94841151    -1.14966625
H      0.03817842    -3.03001292    -0.05953860
H      1.72740324    -1.00473038     1.12724855
H      0.20822911    -1.04212601     2.06940910
H     -1.80441659    -0.98931298    -0.95941245
H     -1.72922131    -1.11857096     1.84674053
      15
Molecule       1896 -1415.22085044   CC12CC(O1)C2O
C     -0.01031970     1.44957094     0.11394696
C     -0.05189412    -0.03314174    -0.06694084
C      0.64024442    -0.95420268    -1.09703669
C      0.02517029    -1.84554937    -0.00393662
O      0.52726195    -0.89328801     1.02428456
C     -1.27917786    -1.00502053    -0.06164498
O     -2.10664507    -0.99149522     1.05092135
H      1.01302709     1.79330181     0.29110849
H     -0.39512010     1.94800286    -0.78133948
H     -0.63275769     1.74413321     0.96463913
H      0.22017116    -1.00399981    -2.10540290
H      1.72936894    -0.91152797    -1.08822720
H      0.16885444    -2.90768338     0.19370568
H     -1.89380206    -1.06226365    -0.96307959
H     -1.49918146    -0.95764468     1.80558928
      19
Molecule       1897 -1788.72264402   CC1C2CC1(C)C2
C     -0.15338094     1.58065612    -0.01386030
C      0.02475515     0.06971458     0.01456770
C      1.19036563    -0.64528788    -0.73973509
C      2.15973733    -0.15684585     0.37289987
C      0.87895980    -0.64682954     1.12299422
C      0.62876442    -0.65052086     2.60829633
C      0.90890939    -1.87788176     0.16339557
H      0.77765483     2.13323844     0.13562062
H     -0.57326961     1.89797340    -0.97507219
H     -0.85465868     1.89918848     0.76601931
H     -0.94751877    -0.41373194    -0.14633764
H      1.37278249    -0.64901879    -1.81552918
H      3.06201826    -0.75716193     0.52476589
H      2.39807637     0.90734359     0.41417767
H      0.65056488     0.36612301     3.01692109
H     -0.35042351    -1.08378016     2.84180181
H      1.38858437    -1.23783731     3.13596126
H     -0.04040396    -2.39947112     0.00568395
H      1.73493959    -2.58179466     0.30120169
      17
Molecule       1898 -1596.68843125   CC1C2CC1(C)O2
C     -0.16305616     1.62800749    -0.05386262
C      0.01513606     0.12045133     0.02456079
C      1.17995387    -0.64717782    -0.65833942
C      2.18056876    -0.12200005     0.39326216
C      0.88485657    -0.58892222     1.11458321
C      0.61829054    -0.78411783     2.57458695
O      0.89546690    -1.79217247     0.23431998
H      0.77008747     2.18193596     0.07696639
H     -0.58417918     1.91307255    -1.02415678
H     -0.86309083     1.97057471     0.71624702
H     -0.93340628    -0.40651751    -0.11556962
H      1.33957521    -0.86652240    -1.71452571
H      3.04573530    -0.76579500     0.55803570
H      2.44055143     0.93838010     0.40143325
H      0.62708302     0.17972461     3.09380483
H     -0.35994228    -1.25050419     2.72675882
H      1.38252185    -1.42527200     3.02434583
      17
Molecule       1899 -1604.15077386   CC1C2CC1(O)C2
C     -0.14796848     1.57410250     0.02792051
C      0.02898817     0.06395009     0.04274723
C      1.18590599    -0.65681149    -0.72996986
C      2.18171777    -0.16035401     0.35781336
C      0.90251000    -0.64863242     1.11159899
O      0.62310396    -0.58872352     2.46495505
C      0.91585916    -1.89549340     0.17137016
H      0.78935965     2.12509635     0.13591203
H     -0.61438924     1.89474446    -0.91003756
H     -0.80770593     1.88313124     0.84566766
H     -0.94285285    -0.42381972    -0.09866239
H      1.34961813    -0.66407452    -1.80516597
H      3.08357648    -0.76518950     0.49184226
H      2.41618204     0.90385022     0.38935273
H      1.30054477    -1.08181438     2.94012386
H     -0.03696899    -2.41212316     0.02878753
H      1.74703283    -2.59585128     0.29387830
      18
Molecule       1900 -1654.61132030   CC1N2CC1(C)C2
C     -0.07311317     1.56249270    -0.08754149
C      0.11441645     0.05935549    -0.00423048
N      1.33245183    -0.57693063    -0.71917302
C      2.14200438    -0.13719318     0.51366784
C      0.84187611    -0.66697139     1.16825800
C      0.46320666    -0.74074787     2.62710017
C      0.99719533    -1.80999184     0.13600014
H     -0.23993515     1.85747641    -1.12890815
H     -0.95980236     1.85490778     0.48557832
H      0.77224227     2.14013875     0.29256633
H     -0.81085873    -0.43261205    -0.32979975
H      3.05509242    -0.72256441     0.65764392
H      2.36544156     0.92977565     0.55162899
H      0.42829471     0.25745972     3.07733792
H     -0.52304012    -1.20076697     2.75441960
H      1.18693621    -1.33757225     3.19302614
H      0.09603549    -2.33815362    -0.19091933
H      1.84073683    -2.49637603     0.25342042
      16
Molecule       1901 -1471.55927808   CC1N2CC1(O)C2
C     -0.07880147     1.55240615    -0.05478076
C      0.10994171     0.04980863    -0.00035499
N      1.35043806    -0.57783199    -0.69272968
C      2.14583390    -0.14526432     0.54877875
C      0.82408639    -0.68939043     1.14857663
O      0.37201485    -0.71507290     2.45720028
C      1.00275694    -1.83410763     0.11804536
H     -0.23358540     1.87031053    -1.09097404
H     -0.97273533     1.82401440     0.51595315
H      0.75837656     2.12233561     0.35280254
H     -0.80243256    -0.44445486    -0.35229057
H      3.05524473    -0.73411949     0.69807238
H      2.36146237     0.92136621     0.59974286
H      0.99118627    -1.22580936     2.99038606
H      0.10967235    -2.35374932    -0.23848345
H      1.84946092    -2.51532577     0.23825591
      15
Molecule       1902 -1420.04075067   OC1C2CC1(O)C2
O     -0.13470892     1.43690176    -0.09106788
C     -0.03007974     0.03755521     0.00218012
C     -0.04810696    -0.66597124     1.39607885
C     -1.51971663    -0.18919145     1.55940171
C     -1.38673286    -0.71091078     0.08652998
O     -2.35918335    -0.80933562    -0.88705746
C     -0.59997266    -1.91555882     0.64690660
H      0.73939295     1.81812888     0.03401725
H      0.69114652    -0.36522870    -0.72166996
H      0.73475090    -0.65296548     2.15084422
H     -2.15025759    -0.78578138     2.22276774
H     -1.67360942     0.88153919     1.68938332
H     -2.61467607     0.08509963    -1.14007207
H      0.07807952    -2.42635719    -0.04278407
H     -1.17057115    -2.62105944     1.25343446
      14
Molecule       1903 -1379.74836766   CC12CC(=O)C1N2
C      0.02079901     1.53456070     0.04372269
C     -0.03831825     0.03792532     0.06244980
C     -1.30939564    -0.83053125    -0.03568084
C     -0.63313162    -1.77403223     1.00333979
O     -1.03684095    -2.69338821     1.65545974
C      0.62371379    -0.94214654     1.02945303
N      1.10726678    -0.74054482    -0.35361442
H      1.03170165     1.87785800     0.27643465
H     -0.24649408     1.91926649    -0.94708589
H     -0.67633568     1.96421087     0.76992975
H     -2.20923995    -0.38735889     0.40322125
H     -1.55248486    -1.22261421    -1.02824194
H      1.32266517    -0.79415201     1.84417405
H      0.86664355    -1.51669614    -0.96813977
      13
Molecule       1904 -1313.17086802   CC12CC(=O)C1O2
C      0.05267140     1.53623007     0.01910995
C     -0.07509001     0.05188876     0.11649362
C     -1.34350083    -0.81746349    -0.00609649
C     -0.65459786    -1.79098887     0.99887513
O     -1.03100158    -2.73632666     1.62348978
C      0.59496096    -0.91883762     1.03092772
O      0.98626812    -0.77452148    -0.35500325
H      1.06514833     1.85019143     0.28482558
H     -0.15317535     1.87391563    -1.00244037
H     -0.65957786     2.03063360     0.68672633
H     -2.24684385    -0.39015786     0.44029894
H     -1.56034482    -1.19270149    -1.00808899
H      1.36396613    -0.79495589     1.78466641
      14
Molecule       1905 -1378.54292197   CC12CC1C(=N)O2
C      0.06433134     1.47477056    -0.03221613
C      0.03325200    -0.01072510     0.07717498
C     -0.89786952    -0.88928098     0.83225265
C      0.61761320    -1.01223736     1.05526018
C      1.20469674    -1.64408989    -0.15980422
N      2.02161980    -2.56873092    -0.37865037
O      0.56737440    -0.77683607    -1.04914033
H      1.07309800     1.82808333    -0.26474646
H     -0.61116646     1.81699565    -0.82372485
H     -0.25898842     1.92947158     0.90835202
H     -1.42454855    -0.42429785     1.66049847
H     -1.44005082    -1.67876231     0.32149156
H      1.08820766    -0.89398168     2.01999971
H      2.20086709    -2.67050948    -1.37907630
      15
Molecule       1906 -1504.37363074   CC12CC1C(=O)C2
C      0.02472702     1.53704440     0.04830562
C      0.02488998     0.03727562     0.00319651
C     -0.87416232    -0.83085216     0.80602681
C      0.63075883    -0.95904341     1.04189646
C      1.24374904    -1.71786607    -0.09038807
O      2.07755170    -2.57678306    -0.15770534
C      0.59087774    -0.80123472    -1.16085484
H      1.00763246     1.94334140    -0.21370158
H     -0.70408347     1.94936556    -0.65944205
H     -0.23923538     1.90386176     1.04521904
H     -1.39715916    -0.35222034     1.62868619
H     -1.42532129    -1.64751791     0.34691704
H      1.06004588    -0.79040370     2.02229744
H     -0.13193700    -1.24552405    -1.85191052
H      1.37159666    -0.29334488    -1.73584741
      14
Molecule       1907 -1391.70367807   CC12CC1C(=O)N2
C      0.01895284     1.54612752     0.04432313
C      0.05404946     0.04928347     0.02947333
C     -0.86492233    -0.87152369     0.77026555
C      0.64811797    -0.93887653     1.02433639
C      1.26210674    -1.63800335    -0.17621964
O      1.92455893    -2.61645063    -0.37136144
N      0.73627251    -0.67218977    -1.06149297
H      1.01247051     1.95835555    -0.15483896
H     -0.66748423     1.93206201    -0.71819799
H     -0.32633174     1.91372832     1.01492739
H     -1.43625478    -0.43563045     1.58568486
H     -1.36260794    -1.68983311     0.25755317
H      1.08544234    -0.77264616     1.99856059
H      0.28490786    -0.92277125    -1.93543078
      13
Molecule       1908 -1329.02238472   CC12CC1C(=O)O2
C      0.05803416     1.48670777    -0.02565866
C      0.02147022     0.00133523     0.08228188
C     -0.90628744    -0.88065514     0.83151670
C      0.61381066    -0.99020427     1.06103626
C      1.20702993    -1.62376636    -0.16587017
O      1.97903953    -2.48344009    -0.43875011
O      0.55567227    -0.76588820    -1.04636541
H      1.06742785     1.83450702    -0.26288245
H     -0.61898108     1.83149490    -0.81422632
H     -0.25907497     1.94193135     0.91668401
H     -1.43909728    -0.42641146     1.66204308
H     -1.43721627    -1.67587413     0.31836155
H      1.07981677    -0.87096754     2.02804323
      14
Molecule       1909 -1384.35616970   CC12CN1C(=O)C2
C      0.01125793     1.54694486     0.04935435
C     -0.03989663     0.05192426    -0.03065393
C     -0.86025045    -0.80154237     0.83747663
N      0.62713988    -0.83215299     1.04658905
C      1.13666157    -1.66026752    -0.03341029
O      1.84712578    -2.61317088     0.02799252
C      0.56308641    -0.78759931    -1.16268317
H      1.00618534     1.92148660    -0.21207319
H     -0.71055749     1.99440663    -0.64331904
H     -0.22890589     1.89094958     1.05903038
H     -1.37373329    -0.34262206     1.67626055
H     -1.34502982    -1.69269127     0.44530899
H     -0.12145577    -1.25872520    -1.87276293
H      1.36139062    -0.28305375    -1.71400098
      13
Molecule       1910 -1314.69006845   OC12CC1C(=O)C2
O      0.06718977     1.40054702     0.15288130
C      0.02422402     0.03148938     0.05811382
C     -0.24473117    -0.75462605    -1.16107296
C     -1.19982061    -0.96507166     0.02933701
C     -0.50923904    -1.75769225     1.08756235
O     -0.84346497    -2.66956849     1.79128799
C      0.72922555    -0.81925149     1.11446175
H     -0.18755113     1.78711874    -0.69088514
H     -0.72246823    -0.21186952    -1.97427775
H      0.41681460    -1.54996489    -1.49771128
H     -2.26678309    -0.82066633    -0.08956529
H      1.71071570    -1.23155675     0.86178965
H      0.78235876    -0.31320080     2.08275167
      16
Molecule       1911 -1494.41380045   CC12CC(O)C1N2
C      0.04307024     1.53376197     0.01201656
C     -0.05192383     0.03963433     0.07505565
C     -1.34576390    -0.79058547     0.01170252
C     -0.68307935    -1.81590608     0.99957936
O     -0.44008471    -3.12763216     0.53384820
C      0.58036641    -0.95733716     1.01366071
N      1.08611903    -0.77083012    -0.34314481
H      1.06109649     1.85982033     0.24005547
H     -0.20974165     1.89936262    -0.99050086
H     -0.64536026     2.00436600     0.72225464
H     -2.21651996    -0.29319791     0.44805056
H     -1.61098823    -1.17799502    -0.97832374
H     -1.19268427    -1.82419266     1.97229261
H     -1.28706892    -3.57250299     0.42807061
H      1.26287620    -0.82396205     1.84552112
H      0.83117686    -1.55307645    -0.94401891
      15
Molecule       1912 -1432.16486112   CC12CC(O)C1O2
C      0.09247873     1.50157591    -0.05401929
C     -0.11875270     0.03561644     0.13509935
C     -1.43041168    -0.76186694     0.12247425
C     -0.72761625    -1.83379840     1.04631102
O     -0.57350907    -3.13591242     0.55828148
C      0.53081840    -0.94808787     1.02182012
O      0.89012992    -0.86626539    -0.37099228
H      1.13223422     1.76924847     0.15140491
H     -0.13971550     1.79784632    -1.08307809
H     -0.55841183     2.07447659     0.61422532
H     -2.25913805    -0.25493712     0.62385152
H     -1.75456471    -1.11930947    -0.85819315
H     -1.19620350    -1.90637122     2.03051196
H     -0.03047707    -3.05398218    -0.23676478
H      1.33494485    -0.84961567     1.74338123
      17
Molecule       1913 -1616.31629993   CC12CC1C(O)C2
C      0.00539168     1.54461108     0.06654302
C      0.04088195     0.04546414    -0.00197526
C     -0.86986977    -0.84793202     0.78996187
C      0.61798886    -0.97263738     0.99608751
C      1.23668119    -1.76720124    -0.14307576
O      0.82546362    -3.11848148    -0.18218775
C      0.61522706    -0.76177702    -1.17670415
H      0.97651505     1.98092670    -0.19552096
H     -0.73862691     1.95665276    -0.62648022
H     -0.25628403     1.88985511     1.07236691
H     -1.39994177    -0.36529006     1.60544997
H     -1.41963585    -1.65457952     0.31296421
H      1.07647255    -0.80660578     1.96393055
H      2.33253835    -1.69221730    -0.13788898
H      1.21671629    -3.52777342    -0.96061775
H     -0.11883219    -1.18850572    -1.86865045
H      1.37705378    -0.22426483    -1.74840905
      19
Molecule       1914 -1802.07479050   CC1CC2(C)CC12
C     -0.13175383     1.57417913     0.05996978
C      0.06982337     0.06341607     0.03737547
C      1.14930812    -0.55277658    -0.92059955
C      1.79227755    -1.27086957     0.27871098
C      2.32716088    -2.67349391     0.24433061
C      2.23287610    -0.23947368     1.27915942
C      0.77426140    -0.61724419     1.22141187
H      0.80696373     2.10536629     0.24840436
H     -0.52790857     1.93214166    -0.89705408
H     -0.84045403     1.86516125     0.84351015
H     -0.89268994    -0.42456670    -0.14736042
H      0.71691002    -1.23610261    -1.65636724
H      1.79491593     0.15936671    -1.44750997
H      3.25480877    -2.73276377    -0.33887617
H      2.54991891    -3.03858691     1.25264227
H      1.60831314    -3.36537886    -0.21054469
H      2.76909503    -0.62868916     2.13976981
H      2.57478803     0.74254785     0.95892868
H      0.27307186    -1.04462045     2.08348830
      17
Molecule       1915 -1617.49601774   CC1CC2(C)OC12
C     -0.02805553     1.58452959     0.08817765
C      0.02513279     0.06501582     0.02368151
C      1.04610125    -0.60990760    -0.96863156
C      1.69382848    -1.31390013     0.23774918
C      2.42330988    -2.61662691     0.27694204
O      2.13039632    -0.26469706     1.12042833
C      0.75250811    -0.66544888     1.16805428
H      0.96785510     1.98805838     0.29144150
H     -0.38346496     2.00795548    -0.85726740
H     -0.70371795     1.92518162     0.88073050
H     -0.97484764    -0.35616480    -0.12357690
H      0.56448890    -1.29442244    -1.67161941
H      1.71196551     0.06459412    -1.51387624
H      3.38189419    -2.54179906    -0.24943616
H      2.62575796    -2.91067834     1.31030509
H      1.83723233    -3.40546924    -0.20586716
H      0.36839160    -0.98447372     2.13181755
      17
Molecule       1916 -1614.19155287   CC1CC2(O)CC12
C     -0.09949406     1.56890627     0.06916377
C      0.06725728     0.05483251     0.02726063
C      1.13640429    -0.56553056    -0.94460404
C      1.77881177    -1.26774264     0.25883688
O      2.22418742    -2.57914266     0.24658582
C      2.22537406    -0.26888521     1.28582736
C      0.75998870    -0.65389273     1.20438973
H      0.85110918     2.07832257     0.25886344
H     -0.49273475     1.94643484    -0.88117859
H     -0.79744305     1.86548095     0.85993849
H     -0.90500558    -0.41053874    -0.16225933
H      0.69553067    -1.27300338    -1.65020675
H      1.77229204     0.13823426    -1.49398382
H      3.16029900    -2.57758514     0.01855317
H      2.74483426    -0.70779654     2.13206766
H      2.57269454     0.72378709     1.00795853
H      0.25709098    -1.10081123     2.05368562
      17
Molecule       1917 -1614.39925851   CC1OC2(C)CC12
C     -0.08316992     1.52523613    -0.01365318
C      0.11763660     0.02645607     0.07806480
O      1.17640019    -0.47617909    -0.79383782
C      1.75656682    -1.20483260     0.30100246
C      2.26411191    -2.58076291     0.01982400
C      2.25502349    -0.24358746     1.33482393
C      0.78118942    -0.61368542     1.29688894
H      0.81545692     2.07088058     0.28575031
H     -0.33091107     1.81122349    -1.04094708
H     -0.91061896     1.83445522     0.63419042
H     -0.81629085    -0.49544174    -0.17078826
H      3.11063522    -2.54269234    -0.67544816
H      2.60646356    -3.05994909     0.94160861
H      1.48443657    -3.20309188    -0.43067125
H      2.79886466    -0.68594617     2.16417597
H      2.59801931     0.74347991     1.03841453
H      0.26620038    -1.06481653     2.13482316
      16
Molecule       1918 -1482.72141651   CN1CC2(O)CC12
C     -0.17184495     1.48261834     0.03264721
N      0.08678186     0.05514097     0.03705242
C      1.15178179    -0.48065611    -0.86251992
C      1.81054362    -1.15317274     0.34860063
O      2.26825228    -2.45610557     0.36810957
C      2.18465269    -0.11577683     1.37694416
C      0.73236905    -0.53807514     1.20637264
H      0.71814226     2.10943194     0.22262231
H     -0.58855846     1.77396507    -0.93703959
H     -0.91683180     1.71644461     0.80042348
H      0.74871203    -1.18944200    -1.59320139
H      1.75395324     0.27812268    -1.38126485
H      3.21758682    -2.44476323     0.20520714
H      2.65672518    -0.52728731     2.26419640
H      2.53149241     0.87383222     1.09015996
H      0.14865750    -0.95288997     2.02092178
      15
Molecule       1919 -1428.13687784   OC1CC2(O)CC12
O     -0.12329902     1.44531105    -0.04835882
C     -0.02798650     0.03785664     0.01570720
C      0.25154383    -0.62275558     1.41642887
C     -1.11859435    -1.30186932     1.31385162
O     -1.36162342    -2.61822708     1.66450338
C     -2.20671031    -0.28003067     1.16760489
C     -1.37971048    -0.66252818    -0.04391060
H      0.75942559     1.81039018     0.06937005
H      0.66388393    -0.34489265    -0.74578126
H      1.07567284    -1.33908338     1.37885897
H      0.39880618     0.06819944     2.25359809
H     -1.66445785    -2.63535049     2.57892183
H     -3.20872105    -0.69699971     1.15963346
H     -2.12075064     0.71393357     1.59694512
H     -1.83585962    -1.08099559    -0.93191297
      17
Molecule       1920 -1667.84863255   CC12CC(C1)C=C2
C     -0.01341448     1.55032734     0.02638867
C      0.02704395     0.03945885     0.02744978
C      0.97427227    -0.79531337    -0.91279702
C      0.61475175    -1.92750933     0.10756653
C      0.66396430    -0.80215994     1.19542271
C     -0.90183376    -2.02602135    -0.11598115
C     -1.28441351    -0.74850452    -0.16813860
H      0.98459320     1.97566836     0.17485422
H     -0.40168777     1.93523923    -0.92360817
H     -0.65960776     1.92957125     0.82639828
H      0.65972066    -0.93265491    -1.95047205
H      2.02093483    -0.47568113    -0.85982760
H      1.19453289    -2.84619881     0.18992152
H      1.68120023    -0.48317217     1.44830873
H      0.06389692    -0.94580447     2.09756483
H     -1.48205812    -2.93366276    -0.20433009
H     -2.26492621    -0.31483986    -0.31104623
      15
Molecule       1921 -1478.20334833   CC12CC(O1)C=C2
C      0.03484698     1.53851127     0.06782895
C      0.00970647     0.03943531    -0.02532824
C      0.65161555    -0.79988243    -1.18193295
C      0.64644892    -1.80275965     0.00676716
O      0.92563527    -0.66867991     0.88854971
C     -0.86583961    -2.00862829     0.23046617
C     -1.30248279    -0.74957433     0.20827955
H      1.04305900     1.92224376    -0.10878793
H     -0.63992170     1.97776759    -0.67404085
H     -0.28892951     1.86564401     1.06100899
H      0.05194221    -1.02513788    -2.06646872
H      1.65598020    -0.45281928    -1.43899784
H      1.33750351    -2.63829514     0.10656424
H     -1.39158516    -2.94363183     0.35605345
H     -2.29495338    -0.33568408     0.31438986
      15
Molecule       1922 -1481.97468024   OC12CC(C1)C=C2
O     -0.08250575     1.42457799    -0.00830436
C     -0.01596172     0.03542231     0.01282355
C      0.32267132    -0.80913529     1.29825497
C     -0.36986083    -1.92028666     0.43591435
C     -1.33854689    -0.78467507    -0.05194425
C      0.59703513    -1.99596161    -0.75588776
C      0.83116352    -0.71341897    -1.03861533
H      0.81446714     1.77349300     0.02729508
H      1.37567615    -0.95319382     1.55239257
H     -0.26248838    -0.50404388     2.17112149
H     -0.73994870    -2.84364051     0.87574335
H     -2.06626439    -0.47776747     0.70526197
H     -1.80770563    -0.90439902    -1.03055788
H      0.96916541    -2.89524120    -1.22622520
H      1.43730085    -0.25226577    -1.80643952
      19
Molecule       1923 -1815.48153030   CC12CC(C1)CC2
C     -0.02174474     1.52310957     0.02362087
C      0.02553117     0.01258483     0.02808484
C      0.98173473    -0.79970892    -0.90294089
C      0.71369413    -1.93158829     0.12794410
C      0.66692348    -0.80334670     1.19592560
C     -0.78262557    -2.22061309    -0.09696822
C     -1.30513344    -0.74833409    -0.17284030
H      0.97318490     1.95602875     0.17365338
H     -0.41142872     1.90434914    -0.92783935
H     -0.67368780     1.90129858     0.82012438
H      0.67689688    -0.96140962    -1.94269649
H      2.00938626    -0.42858753    -0.86609880
H      1.38112888    -2.78858717     0.22656861
H      1.65997992    -0.43263703     1.46345070
H      0.07053937    -0.96840904     2.09994154
H     -0.96429670    -2.78108672    -1.01894303
H     -1.22651948    -2.78406390     0.72926128
H     -2.03144912    -0.51445349     0.61228876
H     -1.76923334    -0.51146774    -1.13573645
      17
Molecule       1924 -1625.87954424   CC12CC(C1)CO2
C     -0.08443572     1.51197586     0.01093696
C      0.08334759     0.01917660     0.03526391
C      1.02766778    -0.79067631    -0.89776758
C      0.67950967    -1.91476558     0.12641522
C      0.69584051    -0.79357062     1.21103421
C     -0.82974182    -2.03169796    -0.11122597
O     -1.19035332    -0.63436533    -0.16605304
H      0.87721934     2.01018505     0.16251355
H     -0.49693531     1.83511397    -0.94992231
H     -0.77155834     1.83278938     0.80009304
H      0.71310451    -0.91657813    -1.93719046
H      2.06999645    -0.47216643    -0.83892547
H      1.25433976    -2.83575036     0.21560018
H      1.70573689    -0.47534759     1.47599427
H      0.07731581    -0.92211567     2.10328136
H     -1.08730785    -2.52633329    -1.05574918
H     -1.36470947    -2.52875324     0.70723274
      17
Molecule       1925 -1623.63870793   CC12CC(C1)OC2
C     -0.03237533     1.52495467     0.02403789
C      0.03376478     0.01685535     0.02773597
C      0.96261581    -0.81514723    -0.92342111
C      0.61643383    -1.91987432     0.10210312
C      0.66680104    -0.82294397     1.19121770
O     -0.79158696    -2.12865687    -0.09563272
C     -1.27490823    -0.76938563    -0.15823057
H      0.95962274     1.96604126     0.16443400
H     -0.43402451     1.90118766    -0.92399932
H     -0.67913601     1.89473904     0.82815720
H      0.64281929    -0.97279730    -1.95687243
H      2.00356399    -0.48850111    -0.87993256
H      1.12505900    -2.88002984     0.16971434
H      1.67939319    -0.49704633     1.43740777
H      0.07585323    -0.98774147     2.09607570
H     -2.00414807    -0.58830974     0.64156081
H     -1.75687748    -0.58179179    -1.12609367
      17
Molecule       1926 -1628.61799556   CC12CC(CC1)O2
C     -0.08401927     1.50660029    -0.00243608
C      0.03520080     0.00943823    -0.01626210
C      0.73280301    -0.80111455    -1.13963650
C     -0.30361326    -1.82195949    -0.63044553
C      0.20197623    -2.19035058     0.78011242
C      0.47293750    -0.73405749     1.27149169
O     -1.20591241    -0.70817188    -0.35019970
H      0.88897647     1.96386727     0.20585428
H     -0.44486882     1.87987639    -0.96476149
H     -0.78358011     1.82823249     0.77632974
H      0.47939389    -0.41789091    -2.12908682
H      1.79954759    -1.02794390    -1.05596732
H     -0.73872782    -2.59973908    -1.25776069
H     -0.57178392    -2.69588328     1.36149623
H      1.09491681    -2.82146706     0.76301313
H      1.51808928    -0.54698054     1.53397310
H     -0.15495577    -0.44930545     2.11904515
      17
Molecule       1927 -1629.84038401   OC12CC(C1)CC2
O     -0.07433864     1.39661572     0.00402638
C     -0.01403373     0.00432673     0.02279309
C      0.30873897    -0.82661007     1.30880062
C     -0.44116671    -1.93200293     0.51324425
C     -1.34125702    -0.78880268    -0.04139485
C      0.52037609    -2.18661959    -0.66876772
C      0.84629839    -0.70591874    -1.04505368
H      0.82361730     1.73840635    -0.06481240
H      1.35714497    -0.99892854     1.57317953
H     -0.25274281    -0.46763817     2.17379050
H     -0.86891767    -2.80074570     1.01084815
H     -2.06706781    -0.42811828     0.69035481
H     -1.81484361    -0.92287258    -1.01844854
H      1.40781266    -2.75085474    -0.36742037
H      0.03848041    -2.72996829    -1.48666342
H      0.53394894    -0.43694246    -2.05813004
H      1.91004127    -0.46416465    -0.94116667
      15
Molecule       1928 -1436.56809506   OC12CC(C1)OC2
O     -0.06966811     1.39796225    -0.01849375
C     -0.01709907     0.01142399     0.02485905
C      0.33718551    -0.83508390     1.29894622
C     -0.36842722    -1.91483405     0.44587494
C     -1.33414433    -0.80690271    -0.04343025
O      0.52713518    -2.09894095    -0.67041461
C      0.81822375    -0.73751269    -1.03428643
H      0.82926426     1.74235812     0.02625423
H      1.38870200    -1.00203359     1.54603656
H     -0.23620256    -0.52264453     2.17286588
H     -0.69091334    -2.88074940     0.82611209
H     -2.05553020    -0.49387383     0.71262865
H     -1.80918171    -0.94414899    -1.01723015
H      0.49031274    -0.52699451    -2.05914503
H      1.89582865    -0.53971635    -0.95389169
      19
Molecule       1929 -1804.46748410   CC12CC1(C)CC2
C      0.02174960     1.54922344     0.01058417
C     -0.01904933     0.04866125     0.05947363
C      1.14997314    -0.82044431    -0.33072704
C      0.59046585    -0.94683802     1.06401728
C      1.41166687    -0.72075295     2.30104940
C     -0.68171640    -1.80476732     1.00331781
C     -1.30015062    -0.79455495    -0.01673798
H      1.00657606     1.93251928     0.29859056
H     -0.18977914     1.92076180    -1.00010093
H     -0.71966186     1.99312598     0.68563376
H      1.03058315    -1.62486231    -1.05543835
H      2.10423010    -0.30513215    -0.39927685
H      2.13537905     0.08900681     2.15865190
H      0.78119167    -0.45790753     3.15886204
H      1.97837564    -1.62030334     2.57293552
H     -0.55032630    -2.83779048     0.66206011
H     -1.22850447    -1.82150222     1.95021221
H     -2.17333416    -0.27841188     0.39191113
H     -1.56176266    -1.18520417    -1.00660598
      17
Molecule       1930 -1613.49125230   CC12CC1(C)OC2
C      0.00358329     1.57115202    -0.02909551
C      0.00027227     0.07273585     0.03734273
C      1.17088610    -0.80870563    -0.37258160
C      0.60162967    -0.92463326     1.01212415
C      1.34109315    -0.82807479     2.30581807
O     -0.56334640    -1.76605338     0.97570859
C     -1.23757644    -0.81641879     0.10875432
H      0.99030806     1.97516530     0.21982033
H     -0.24907546     1.92810411    -1.03513593
H     -0.72053287     2.00572980     0.66951130
H      1.03793908    -1.62459208    -1.07914975
H      2.11971266    -0.28492596    -0.44939626
H      2.14871272    -0.09375639     2.23345998
H      0.67189821    -0.53491479     3.12086867
H      1.78825849    -1.79460234     2.56528402
H     -2.08068140    -0.34828242     0.63242503
H     -1.59350522    -1.27812540    -0.82090021
      17
Molecule       1931 -1617.11700202   CC12CC1(O)CC2
C      0.02684544     1.54180864     0.06464080
C     -0.01844209     0.04213209     0.07733505
C      1.16320499    -0.82164859    -0.32552913
C      0.57910477    -0.96487205     1.05417958
O      1.30703241    -0.68912595     2.20004260
C     -0.69118338    -1.81904334     1.02037024
C     -1.29238949    -0.81321723    -0.01913425
H      0.99807516     1.90617730     0.41411892
H     -0.13701917     1.94098234    -0.94369649
H     -0.74301859     1.96684823     0.71893608
H      1.06033643    -1.60682759    -1.07336872
H      2.11175084    -0.29311996    -0.35041780
H      2.02650109    -1.32653558     2.26560196
H     -0.57910500    -2.86293467     0.70665937
H     -1.22509865    -1.78913551     1.97290950
H     -2.18064348    -0.30173135     0.36057319
H     -1.51880270    -1.21848480    -1.01099536
      15
Molecule       1932 -1424.98301525   CC12CC1(O)CO2
C     -0.05284475     1.50481494     0.03752912
C      0.03786628     0.01696739     0.09113436
C      1.21159968    -0.83885598    -0.32964924
C      0.61252159    -0.99274584     1.05460774
O      1.31277167    -0.80068202     2.22813363
C     -0.73681674    -1.69540859     0.94572984
O     -1.17382324    -0.74191090    -0.06135597
H      0.91193564     1.95272139     0.29118600
H     -0.33082099     1.84045886    -0.96779576
H     -0.80529612     1.87300705     0.74146194
H      1.08841631    -1.60424066    -1.09218545
H      2.16661533    -0.32103660    -0.33171757
H      2.03294333    -1.43993759     2.26186101
H     -0.76194905    -2.72995909     0.58249317
H     -1.33618281    -1.60066259     1.85853118
      18
Molecule       1933 -1680.90459456   CC12CCC1(C)N2
C     -0.06291449     1.54425668     0.05932109
C      0.13866281     0.06162370     0.01077658
C      0.65215348    -0.76301689    -1.17896885
C      1.27100864    -1.78048782    -0.15987679
C      0.72948302    -0.90975585     0.98371443
C      1.32580754    -0.73901205     2.34622814
N     -0.74459884    -0.87099313     0.76679646
H      0.79837298     2.07437809    -0.36199720
H     -0.94896548     1.84196162    -0.51473128
H     -0.20197162     1.89459703     1.08839509
H     -0.12210823    -1.14866409    -1.84711322
H      1.41393482    -0.24122719    -1.76407390
H      0.88348008    -2.80198938    -0.19114564
H      2.36315165    -1.80186113    -0.20096129
H      2.40667244    -0.57017675     2.28643538
H      0.88161137     0.11366210     2.87225731
H      1.16300207    -1.63082155     2.96382210
H     -1.13611824    -0.33278611     1.54186817
      17
Molecule       1934 -1621.64636536   CC12CCC1(C)O2
C     -0.10197890     1.52905899     0.06349390
C      0.17322885     0.06192558     0.00268697
C      0.66112511    -0.77104922    -1.19670286
C      1.27888764    -1.79163308    -0.17986245
C      0.75674703    -0.90212484     0.96320194
C      1.28886451    -0.76871539     2.35279916
O     -0.66818137    -0.81625895     0.77376149
H      0.73467480     2.10018024    -0.35226385
H     -0.99890864     1.77913211    -0.51513214
H     -0.26786623     1.84961476     1.09562685
H     -0.13159513    -1.14415905    -1.84996001
H      1.42039807    -0.26396163    -1.79797812
H      0.87492434    -2.80701227    -0.19319963
H      2.36995923    -1.83270938    -0.23499078
H      2.37126189    -0.60345380     2.34154557
H      0.81118353     0.06665417     2.87198429
H      1.09488440    -1.67976826     2.93088378
      15
Molecule       1935 -1427.61730000   OC12CC1(O)CC2
O     -0.11921055     1.42370318    -0.00239470
C     -0.04743571     0.04431548    -0.07397919
C     -0.30237882    -0.84035660     1.13984329
C     -1.18089469    -0.97993774    -0.07824818
O     -2.55947817    -0.89597289    -0.08898525
C     -0.47002367    -1.79349757    -1.15115638
C      0.69819388    -0.74476348    -1.15209646
H      0.61777856     1.74199596     0.53157820
H      0.39277462    -1.61826794     1.45653870
H     -0.77155395    -0.29628896     1.95692150
H     -2.83968619    -0.29885560     0.61239347
H     -0.21140968    -2.82223083    -0.88200113
H     -1.02259486    -1.79483912    -2.09284081
H      0.75730936    -0.19729569    -2.09527307
H      1.69391209    -1.11847172    -0.88828121
      12
Molecule       1936 -1238.39181962   N=C1CC(O1)C#C
N      0.04500912     1.10392533     0.54647121
C     -0.02691189    -0.03082399     0.02423850
C     -1.14994029    -1.00136536    -0.26803075
C     -0.02028426    -1.87304545    -0.88175494
O      0.96108474    -0.83911938    -0.50854817
C      0.24968159    -3.15855987    -0.27430325
C      0.45492984    -4.23221121     0.22406421
H      1.00614724     1.44851125     0.56519667
H     -1.63207713    -1.42376943     0.61347581
H     -1.90264024    -0.64293555    -0.97097810
H     -0.05923503    -1.95461468    -1.97183154
H      0.64351672    -5.18050141     0.66452889
      11
Molecule       1937 -1153.00472364   N=C1CC(O1)C#N
N      0.03987130     1.10565400     0.53012776
C     -0.03244396    -0.02972690     0.01775826
C     -1.15091181    -1.01225159    -0.26120123
C     -0.01445048    -1.87137261    -0.87502844
O      0.95863681    -0.84411203    -0.52364657
C      0.26983642    -3.15137727    -0.23310743
N      0.47445619    -4.17336392     0.26483759
H      0.99657292     1.46262270     0.54389891
H     -1.62923442    -1.42985492     0.62464073
H     -1.90603145    -0.66864255    -0.96836461
H     -0.06088521    -2.00289540    -1.95915475
      13
Molecule       1938 -1360.10920381   O=C1CC(C1)C#C
O     -0.00016048     0.02418332    -0.15770546
C     -0.01355260     1.20227004     0.04238973
C     -1.13402173     2.22802458     0.27389175
C     -0.03204379     3.24620874     0.74170109
C      1.08432555     2.25831322     0.24402384
C     -0.05800885     4.56958056     0.15533668
C     -0.07972656     5.66019952    -0.35073817
H     -1.61305277     2.52578142    -0.66356934
H     -1.90630372     1.95447982     0.99614180
H     -0.01832903     3.31798967     1.83297993
H      1.88293151     2.00620883     0.94514026
H      1.52966370     2.56868981    -0.70587167
H     -0.09883742     6.62657363    -0.79041995
      12
Molecule       1939 -1277.22461560   O=C1CC(C1)C#N
O     -0.00139236     0.05217383    -0.22630114
C     -0.01413785     1.22025438     0.01549799
C     -1.13678037     2.23910198     0.27950845
C     -0.03189218     3.24544004     0.75960049
C      1.08687856     2.26951711     0.24978518
C     -0.05791725     4.57223528     0.17022149
N     -0.07874681     5.62212955    -0.31357848
H     -1.63358872     2.55181321    -0.64337929
H     -1.89487447     1.95218348     1.01089500
H     -0.01858824     3.33636038     1.84784127
H      1.87179934     2.00369955     0.96055665
H      1.55012159     2.59536051    -0.68592814
      12
Molecule       1940 -1253.26504905   O=C1CC(N1)C#C
O      0.02855864    -0.05477523     0.05921549
C     -0.03165981     1.14260717     0.03738654
C     -1.15806313     2.20450334     0.05623797
C     -0.00422155     3.26365172    -0.03185243
N      0.93008530     2.12611689    -0.01071512
C      0.03745190     4.09467870    -1.22490830
C      0.07781400     4.79088559    -2.20369104
H     -1.81414752     2.17568467    -0.81362710
H     -1.74676615     2.23502023     0.97391570
H      0.07578184     3.88981539     0.86381383
H      1.92858728     2.08726319    -0.15512270
H      0.11083065     5.40262013    -3.07149825
      11
Molecule       1941 -1189.32183416   O=C1CC(O1)C#C
O      0.12256861     0.19810621    -0.56157247
C     -0.03688033     1.25520360    -0.04747320
C     -1.19790407     2.18533136     0.30128880
C     -0.08402643     3.07868582     0.90127044
O      0.92410644     2.08379862     0.48183680
C      0.12885254     4.38156312     0.31052427
C      0.28562509     5.46992560    -0.17272804
H     -1.71792886     2.60104441    -0.56177363
H     -1.91527350     1.77291516     1.01164632
H     -0.09349870     3.13451356     1.99290632
H      0.43191941     6.43180471    -0.59965520
      10
Molecule       1942 -1103.29844358   O=C1CC(O1)C#N
O      0.12198463     0.19672248    -0.54502226
C     -0.04053342     1.25566022    -0.04426817
C     -1.19780322     2.19815202     0.29044843
C     -0.07705801     3.07883781     0.89248666
O      0.92368215     2.09248872     0.49054120
C      0.14581170     4.38017619     0.27299060
N      0.29594280     5.42006787    -0.20657138
H     -1.71087510     2.61035158    -0.57856293
H     -1.92127499     1.80052742     1.00247265
H     -0.09546856     3.17845642     1.98007966
      12
Molecule       1943 -1212.06214981   N=C1CC(O1)C=O
N      0.09036267     1.10958420     0.48839697
C     -0.00244887    -0.03449318    -0.00582814
C     -1.13647247    -1.02305356    -0.19463820
C     -0.02396087    -1.88757544    -0.85363841
O      0.94914124    -0.84511082    -0.60099494
C      0.28414193    -3.18848659    -0.14940722
O      1.17901448    -3.34846712     0.63407268
H      1.04440647     1.46920797     0.43176866
H     -1.55935984    -1.41517024     0.73195874
H     -1.93664816    -0.69007990    -0.85586023
H     -0.15468833    -2.06214194    -1.92779889
H     -0.42806460    -4.00508150    -0.41300763
      13
Molecule       1944 -1335.25480876   O=CC1CC(=O)C1
O      0.48812356    -0.26412778    -0.23170644
C      0.20387537     0.88527496    -0.02129510
C      1.18094582     2.02479408     0.05908951
C      0.84138086     3.26512342    -0.83715625
C      1.05925733     4.14846137     0.40257474
O      1.24991335     5.31512311     0.56545725
C      1.05939498     2.92609111     1.33553087
H     -0.85824163     1.19806885     0.13619422
H      2.19323111     1.65237973    -0.10076653
H      1.47120536     3.45577666    -1.70829260
H     -0.20936608     3.28066927    -1.15250765
H      0.09073167     2.81395807     1.83841530
H      1.85168039     2.86416073     2.08410513
      12
Molecule       1945 -1228.81163256   O=CC1CC(=O)N1
O     -0.06465865    -0.01437895     0.23725936
C     -0.02366011     1.16124103    -0.01615605
C      1.24603718     1.97991541    -0.02352063
C      1.44556100     2.90164613     1.22807882
C      2.63994468     1.96580469     1.55233343
O      3.42095646     1.85371707     2.45289658
N      2.45561678     1.26839565     0.37364448
H     -0.94024447     1.73886973    -0.27362066
H      1.32229588     2.50926919    -0.98266515
H      1.70650024     3.93839651     1.01384375
H      0.64674898     2.86444750     1.97135130
H      2.72827855     0.32337413     0.14280522
      11
Molecule       1946 -1162.67087950   O=CC1CC(=O)O1
O     -0.39353557     0.16050184     0.04372137
C     -0.05132269     1.26418238    -0.27931548
C      1.28607487     1.88171587     0.06394724
C      1.31155944     2.70238634     1.38006943
C      2.29905305     1.61581467     1.81703792
O      2.95079436     1.35447347     2.77102982
O      2.23134551     0.93253451     0.62495840
H     -0.71859354     1.95153879    -0.84842354
H      1.70980783     2.39395844    -0.80569606
H      1.73596107     3.70472311     1.31829793
H      0.38397907     2.72270227     1.95473911
      12
Molecule       1947 -1223.80787205   O=CN1CC(=O)C1
O      0.01893377    -0.01830162     0.23755813
C      0.04360500     1.19332063     0.21819807
N      1.17756836     1.92845952     0.10748782
C      2.52126402     1.45470977    -0.24918688
C      2.84785169     2.92287012    -0.59386197
O      3.81166884     3.50540879    -0.97734912
C      1.40058323     3.34212646    -0.22987308
H     -0.85968840     1.82977395     0.30565897
H      3.09747987     1.02867524     0.57923856
H      2.54409378     0.75886972    -1.09591642
H      0.81348261     3.72145583    -1.07488701
H      1.32499114     4.04164531     0.61035995
      17
Molecule       1948 -1660.42582304   CC1CC(C1)C#C
C     -0.20664707     1.50804393    -0.02238230
C      0.00006067    -0.00385226     0.00576483
C      1.17151556    -0.50837192    -0.88703658
C      2.07550455    -0.59994964     0.38661766
C      0.77475539    -0.52277830     1.25257056
C      2.94592495    -1.74633104     0.54027045
C      3.64865619    -2.71516115     0.66404923
H      0.73160888     2.04668573     0.15522396
H     -0.59581840     1.83440884    -0.99299733
H     -0.91870995     1.82267820     0.74835300
H     -0.95490977    -0.50510686    -0.17469500
H      0.98171184    -1.49840836    -1.30712951
H      1.51713863     0.15498546    -1.68411225
H      2.65792435     0.31995462     0.50081800
H      0.81001259     0.12931520     2.12913046
H      0.44933400    -1.51773658     1.56375401
H      4.27466077    -3.56538738     0.77438763
      16
Molecule       1949 -1578.85963222   CC1CC(C1)C#N
C     -0.23979018     1.47867729    -0.02890425
C      0.03115873    -0.02233789     0.01283569
C      1.22111852    -0.48543011    -0.87948190
C      2.12473132    -0.53167772     0.39466600
C      0.82722609    -0.49689649     1.26494172
C      3.02541526    -1.65951221     0.55406613
N      3.72484773    -2.57244019     0.67763328
H      0.67434179     2.05940453     0.14207285
H     -0.64400990     1.77754039    -1.00181870
H     -0.96387485     1.76823382     0.73994792
H     -0.89967763    -0.56797694    -0.16106039
H      1.07060938    -1.48206485    -1.29882150
H      1.54548738     0.18946713    -1.67469849
H      2.69769494     0.39261438     0.50485726
H      0.84655735     0.16913242     2.13044850
H      0.53941361    -1.49752325     1.59310083
      15
Molecule       1950 -1452.97558515   CC1CC(N1)C#N
C     -0.29020320     1.47072543     0.05062457
C      0.04380728    -0.01532059    -0.00889011
C      0.84947201    -0.46127463    -1.26028065
C      2.09439274    -0.48907951    -0.32459259
N      1.18628241    -0.45231574     0.84171057
C      2.97234787    -1.65900446    -0.39247263
N      3.67008262    -2.57751408    -0.46533293
H      0.58362831     2.09010458    -0.18247416
H     -1.08118425     1.71972198    -0.66513547
H     -0.64716096     1.74844130     1.04865493
H     -0.85904388    -0.60329733     0.18882820
H      0.57788289    -1.45140965    -1.62555505
H      0.89741108     0.23960217    -2.09415448
H      2.71840853     0.40576573    -0.45088035
H      1.46034199     0.18727375     1.58039193
      15
Molecule       1951 -1473.02263016   CC1CC(O1)C#C
C     -0.50181252     1.34523525     0.12923603
C      0.22110220     0.02015342     0.00944904
C      0.93984268    -0.31026926    -1.31679358
C      2.21844222    -0.40932705    -0.44142022
O      1.48084854     0.01112564     0.73351599
C      2.81642536    -1.72963692    -0.30883506
C      3.31038101    -2.82123886    -0.21047556
H      0.12219347     2.16456972    -0.24129143
H     -1.43357893     1.32589939    -0.44702930
H     -0.75182200     1.54977189     1.17498568
H     -0.42171340    -0.79670936     0.36464505
H      0.64137676    -1.23129462    -1.81615373
H      0.96164870     0.51100175    -2.03558586
H      2.99811697     0.32212204    -0.68774333
H      3.75075207    -3.78316504    -0.11707388
      14
Molecule       1952 -1389.67619497   CC1CC(O1)C#N
C     -0.48490937     1.36879877     0.11491137
C      0.22191037     0.03647166     0.00771940
C      0.93914800    -0.32048977    -1.31474735
C      2.20441123    -0.44294328    -0.42790684
O      1.49127045     0.02355862     0.72837237
C      2.73011097    -1.80394440    -0.25999375
N      3.14257468    -2.87712265    -0.14274127
H      0.14701633     2.17802773    -0.26354858
H     -1.41627079     1.35117654    -0.46149843
H     -0.73395988     1.58445883     1.15835839
H     -0.42109822    -0.77259032     0.37675950
H      0.61783040    -1.23123815    -1.81825396
H      0.99508764     0.50042855    -2.03121840
H      3.03696103     0.22093145    -0.68677572
      15
Molecule       1953 -1449.90329879   CN1CC(C1)C#N
C     -0.02099201     1.49599933     0.04112222
N     -0.02954702     0.05235751     0.12744404
C     -1.26661604    -0.62108221     0.55749673
C     -0.38406002    -1.67064551     1.29601665
C      0.73798636    -0.59423030     1.20523022
C     -0.80171842    -2.12547193     2.60743791
N     -1.13576234    -2.48042719     3.65594833
H      0.98573251     1.84447918    -0.21142534
H     -0.69777200     1.82192920    -0.75540243
H     -0.33145511     1.98868891     0.98151916
H     -1.86698324    -0.03239257     1.26927655
H     -1.91107481    -0.98291855    -0.24889430
H     -0.16585120    -2.52789086     0.65624360
H      1.74096440    -0.93399830     0.93116444
H      0.79395307     0.00325081     2.12908674
      15
Molecule       1954 -1474.03919550   OC1CC(C1)C#C
O      0.62767109     0.56569126    -0.71939640
C     -0.09369038    -0.29602430     0.11841494
C      0.06380291    -0.20200719     1.65834389
C     -1.46127417    -0.54575747     1.78908606
C     -1.62517997    -0.12043933     0.28800588
C     -1.73590128    -1.94733478     2.04392730
C     -1.95596964    -3.11246849     2.24635339
H      0.44838807     1.47134904    -0.44461264
H      0.13805050    -1.30701770    -0.22736821
H      0.77809032    -0.86287926     2.15105556
H      0.24906570     0.83097352     1.97238383
H     -2.01049581     0.07336451     2.50285586
H     -1.90985907     0.93523705     0.22091726
H     -2.29106685    -0.71461506    -0.33910855
H     -2.15593617    -4.13864971     2.43142727
      14
Molecule       1955 -1392.23266855   OC1CC(C1)C#N
O      0.43916712     0.95489050    -0.57713610
C     -0.06406664    -0.15291169     0.12284299
C      0.02905663    -0.16148104     1.67561019
C     -1.46075871    -0.64405865     1.71937742
C     -1.60116283    -0.16381506     0.23475884
C     -1.60654778    -2.08144034     1.89014577
N     -1.71445329    -3.22573514     2.02001398
H      1.38449669     0.83450941    -0.71071592
H      0.30686411    -1.09857419    -0.29456652
H      0.77691638    -0.79527855     2.15423802
H      0.10622669     0.85991837     2.05554761
H     -2.10169806    -0.13741953     2.44335948
H     -1.98497693     0.85843383     0.20435618
H     -2.16831504    -0.79257682    -0.45172874
      17
Molecule       1956 -1635.37062496   CC1CC(C1)C=O
C     -0.30237926     1.47901081    -0.01999069
C      0.00946345    -0.01361555     0.01633316
C      1.19962364    -0.44371838    -0.88994035
C      2.12993563    -0.49168149     0.36441100
C      0.84324450    -0.46601833     1.25048950
C      3.00384086    -1.70486552     0.49731029
O      4.19183749    -1.69799621     0.69487367
H      0.60025484     2.08085088     0.13698921
H     -0.73011841     1.76825138    -0.98608817
H     -1.02162277     1.74985440     0.76058119
H     -0.91147671    -0.58221658    -0.14293273
H      1.05568416    -1.43763319    -1.32612127
H      1.49900849     0.24306136    -1.68536320
H      2.74480191     0.40290071     0.47610395
H      0.86643835     0.20360490     2.11364468
H      0.56918494    -1.46808344     1.59628329
H      2.44565084    -2.66864184     0.39486854
      15
Molecule       1957 -1448.85535798   CC1CC(O1)C=O
C     -0.52412202     1.40217228    -0.13055040
C      0.13169475     0.03953288    -0.18845435
C      1.29402505    -0.17224468    -1.18718258
C      2.12028486    -0.50248790     0.06630920
O      1.02054812    -0.19204094     0.94635886
C      2.54473440    -1.94932466     0.23804808
O      2.87539359    -2.67366890    -0.66450714
H      0.22903579     2.19568956    -0.10009573
H     -1.15870484     1.55574813    -1.01031010
H     -1.15094478     1.48800791     0.76238589
H     -0.62999393    -0.75032702    -0.23130172
H      1.19594920    -0.99430320    -1.89656582
H      1.60351989     0.73283152    -1.71205105
H      2.99400663     0.13774009     0.26235449
H      2.51189436    -2.29432391     1.29616652
      16
Molecule       1958 -1528.23091324   CC1CN(C1)C=O
C      0.22075914     1.53800822     0.06045650
C     -0.08429099     0.04975188    -0.00421177
C      0.82082507    -0.80841759    -0.94630289
N      1.21887951    -1.59163432     0.22459528
C      0.42972402    -0.82295042     1.18455878
C      2.08950533    -2.60272602     0.42229267
O      2.33707005    -3.09754554     1.50398291
H      1.28407098     1.71399042     0.25775596
H     -0.03307451     2.03535584    -0.88170641
H     -0.35182565     2.02212968     0.85854069
H     -1.14601463    -0.11311614    -0.20276866
H      0.29544287    -1.38253098    -1.71751271
H      1.64337732    -0.25403500    -1.41498269
H      1.03950771    -0.29058885     1.92367725
H     -0.32338326    -1.41581714     1.71308312
H      2.55609959    -2.93830511    -0.52787135
      15
Molecule       1959 -1448.89928364   OC1CC(C1)C=O
O      0.60380703     0.69544878    -0.71343446
C     -0.06884039    -0.23822021     0.08539120
C      0.09890096    -0.20703672     1.62768567
C     -1.42116071    -0.55656196     1.77307606
C     -1.60550330    -0.13618167     0.27528353
C     -1.66719195    -2.02162006     2.00608997
O     -2.37359915    -2.47209371     2.87118254
H      0.38724637     1.57830931    -0.39429678
H      0.21002272    -1.21659124    -0.31732030
H      0.82958764    -0.88221074     2.08007908
H      0.29175126     0.80823949     1.98815117
H     -1.98535579     0.01109904     2.51375304
H     -1.94802097     0.90134570     0.21101826
H     -2.24514878    -0.75438422    -0.35961460
H     -1.13229858    -2.70029255     1.29790758
      14
Molecule       1960 -1340.16381534   OC1CN(C1)C=O
O      0.29021878     1.29814455    -0.41158835
C      0.01369074    -0.00711099     0.02037416
C      0.10864780    -0.28187824     1.56041945
N     -1.31408769    -0.62235668     1.52663143
C     -1.51059949    -0.27167350     0.12096435
C     -2.20683952    -1.01206506     2.46089759
O     -3.38899043    -1.19266991     2.24970593
H      1.24328011     1.40028523    -0.49813075
H      0.54643286    -0.75667961    -0.57601879
H      0.76924774    -1.09847106     1.87145231
H      0.34020899     0.62341811     2.13390535
H     -2.10660093     0.63470616    -0.02762763
H     -1.91485334    -1.08011131    -0.49423550
H     -1.72971574    -1.16024631     3.45224716
      16
Molecule       1961 -1522.09826320   CN=C1CC(C)O1
C     -0.36811252     1.50334255     0.18341641
N     -0.38544255     0.04797097     0.23622312
C      0.53838074    -0.54981395     0.82898341
C      0.86884256    -1.99898628     1.10642911
C      2.09126786    -1.41238197     1.84987033
C      3.47352850    -1.71959451     1.31918558
O      1.65380057    -0.05627423     1.49243492
H      0.48318557     1.96177560     0.70021709
H     -0.35631358     1.82404516    -0.86431238
H     -1.29482115     1.88857583     0.62311887
H      0.13754719    -2.53025254     1.71766461
H      1.10225406    -2.59297153     0.21999992
H      2.04739473    -1.52671619     2.93771185
H      3.50775771    -1.60122157     0.23182560
H      4.21515546    -1.04899875     1.76320100
H      3.75206255    -2.74953440     1.56650627
      16
Molecule       1962 -1526.14569927   CCC1CC(=N)O1
C     -0.08279486     1.63661878    -0.00173132
C     -0.02511914     0.14472083    -0.34184825
C     -1.29671655    -0.59105865     0.02823642
C     -1.27583922    -2.13502337     0.04161911
C     -1.52294518    -1.97147714     1.52619805
N     -1.67917025    -2.75852813     2.48975527
O     -1.53161951    -0.59263359     1.48414534
H      0.85632787     2.13505250    -0.25783722
H     -0.88828849     2.13758149    -0.54979655
H     -0.26464572     1.77968063     1.06719992
H      0.14433418     0.00335775    -1.41744594
H      0.81769122    -0.32954702     0.17616237
H     -2.16900803    -0.15431694    -0.46985723
H     -2.07679860    -2.63701853    -0.50295332
H     -0.31800145    -2.59322439    -0.21337110
H     -1.83332353    -2.24746447     3.36106025
      17
Molecule       1963 -1643.57217372   CCC1CC(=O)C1
C      0.08862135     1.48153451    -0.17836679
C     -0.00871950    -0.02986172     0.04848340
C     -1.44441650    -0.53556843     0.13369519
C     -2.29563943    -0.51531777    -1.17953730
C     -2.67797546    -1.97611370    -0.89339574
O     -3.50542575    -2.71847606    -1.33567181
C     -1.65318204    -2.08007166     0.24695100
H      1.13123284     1.80749668    -0.24160032
H     -0.40933110     1.77703378    -1.10828735
H     -0.38480415     2.03510382     0.64006292
H      0.50762276    -0.55993714    -0.76403389
H      0.52103569    -0.29827656     0.97170012
H     -1.97430488    -0.01664106     0.93917966
H     -3.12512586     0.19195507    -1.25708098
H     -1.68381757    -0.43121416    -2.08594078
H     -0.77020285    -2.65559674    -0.05583118
H     -2.02363969    -2.48803779     1.19092073
      16
Molecule       1964 -1539.30018027   CCC1CC(=O)N1
C      0.06469981     1.55086197    -0.09339075
C     -0.13544962     0.04077219     0.06357560
C      0.64443145    -0.54845749     1.23262522
C      0.73162940    -2.10144006     1.32751110
C      2.26430425    -1.91601963     1.20446281
O      3.23045028    -2.62935464     1.22273450
N      2.11039889    -0.55522335     1.07859524
H      1.11633244     1.79240589    -0.28283450
H     -0.51817865     1.94240927    -0.93201646
H     -0.24562131     2.08979545     0.80881069
H     -1.19961173    -0.17934712     0.21705580
H      0.16698489    -0.47489703    -0.85614203
H      0.32781972    -0.07999948     2.17361783
H      0.41217651    -2.53961456     2.27442933
H      0.27309407    -2.64276979     0.49740208
H      2.79386624     0.18759792     1.08184863
      15
Molecule       1965 -1477.41896150   CCC1CC(=O)O1
C     -0.00123579     1.63026428    -0.03752228
C      0.27366010     0.13521488     0.14774685
C      0.66635953    -0.55378136    -1.14300467
C      0.66342097    -2.09329741    -1.18374086
C     -0.46654952    -1.90400265    -2.19655713
O     -1.18060119    -2.58202649    -2.86141015
O     -0.43043681    -0.53440997    -2.13335215
H      0.88941991     2.15512786    -0.39981412
H     -0.80248600     1.78630492    -0.76516064
H     -0.30161099     2.09341877     0.90640245
H      1.08519816    -0.01809010     0.87096122
H     -0.61305537    -0.36501436     0.55651007
H      1.55020592    -0.09133370    -1.59305009
H      1.55298076    -2.57711379    -1.58982109
H      0.36077983    -2.59403124    -0.26181812
      16
Molecule       1966 -1513.85969138   CCN1CC(=O)C1
C     -0.06874128     1.52497586     0.07763318
C     -0.07591243     0.00172878    -0.01878832
N      0.63711670    -0.46752565    -1.19398585
C      0.01301609    -0.23844694    -2.52013513
C      0.35977081    -1.69309100    -2.86999179
O      0.36076540    -2.35142099    -3.86475765
C      0.72339708    -1.93220008    -1.39761548
H      0.95706147     1.90316004     0.10557918
H     -0.57341765     1.97878659    -0.78201740
H     -0.58960737     1.85596936     0.98101382
H      0.41802075    -0.42612286     0.86166100
H     -1.12183589    -0.36829613    -0.00663655
H     -1.07987386    -0.08626455    -2.49083698
H      0.46442935     0.54972530    -3.13111677
H      1.69761987    -2.38361827    -1.18188018
H     -0.06155902    -2.51288359    -0.88355811
      15
Molecule       1967 -1450.87091839   COC1CC(=O)C1
C      0.20701142     1.50261814    -0.13938953
O     -0.31783766     0.20137981    -0.29076556
C      0.47829515    -0.62800188    -1.08952176
C      1.78556622    -1.20714604    -0.44661270
C      1.28477402    -2.60159174    -0.85759563
O      1.80392211    -3.67580211    -0.94225758
C     -0.10415197    -2.05745298    -1.22311963
H      1.18939643     1.49472250     0.35621039
H      0.31436889     2.01111442    -1.11007275
H     -0.49542624     2.06517515     0.47959430
H      0.67792301    -0.15829706    -2.06362703
H      2.75797194    -0.90042213    -0.83833002
H      1.77788039    -1.08730895     0.64260509
H     -0.83405454    -2.25105658    -0.42958617
H     -0.52478319    -2.36686537    -2.18196219
      14
Molecule       1968 -1337.32621752   OCC1CC(=N)O1
O     -0.02385461     1.51417943     0.03289513
C      0.01482329     0.15414484    -0.34437698
C     -1.28108729    -0.55029782     0.00123357
C     -1.28953603    -2.09145900     0.03551301
C     -1.49556144    -1.90404176     1.52451218
N     -1.63243375    -2.67328963     2.50257046
O     -1.49361175    -0.52088619     1.46059706
H     -0.21568407     1.53391992     0.97793813
H      0.17109035     0.12634849    -1.42858500
H      0.85422732    -0.37963309     0.13058354
H     -2.13125204    -0.07702332    -0.49709921
H     -2.11596810    -2.58044652    -0.48138144
H     -0.35000093    -2.57717180    -0.23705906
H     -1.75744193    -2.15347235     3.37285276
      15
Molecule       1969 -1454.49290305   OCC1CC(=O)C1
O      0.01776561     1.32880837    -0.31708836
C      0.01499718    -0.05149851     0.00987437
C     -1.42875359    -0.49765620     0.12190939
C     -2.25833988    -0.48634500    -1.20051563
C     -2.62596941    -1.95272068    -0.92748162
O     -3.40006026    -2.72216335    -1.41653063
C     -1.66397701    -2.03301842     0.27317047
H      0.93027882     1.61855655    -0.40781413
H      0.52216587    -0.64827526    -0.76796076
H      0.53859454    -0.24204357     0.96086434
H     -1.92253175     0.07404652     0.91140675
H     -3.09911482     0.20806520    -1.26930895
H     -1.64423208    -0.36843735    -2.10013604
H     -0.77969291    -2.64221909     0.05097268
H     -2.10243151    -2.39294942     1.20733447
      14
Molecule       1970 -1350.00190880   OCC1CC(=O)N1
O      0.06517887     1.43852862     0.14155387
C      0.04213158     0.05864665    -0.18275482
C     -1.35552906    -0.53207413    -0.07169761
C     -1.46857074    -2.08432061    -0.05833407
C     -2.11190164    -1.91289152     1.33962071
O     -2.63142443    -2.62913425     2.14909587
N     -1.89105735    -0.54836971     1.30489606
H     -0.05792109     1.51111610     1.09369671
H      0.39225625    -0.02192131    -1.21771535
H      0.73204031    -0.51692219     0.45317751
H     -2.02951750    -0.04306706    -0.78336499
H     -2.14111001    -2.51671825    -0.80034713
H     -0.52009419    -2.62610163    -0.06257087
H     -2.35939455     0.17717247     1.82957018
      13
Molecule       1971 -1288.48966559   OCC1CC(=O)O1
O      0.00532009     1.51144810     0.01309315
C      0.03916132     0.14183907    -0.32309124
C     -1.28326814    -0.53420666    -0.02301683
C     -1.32101076    -2.07013699     0.03927831
C     -1.58937468    -1.84333555     1.52842509
O     -1.77601134    -2.49360581     2.50317191
O     -1.55913142    -0.47116926     1.42752379
H     -0.21491641     1.56541707     0.95063103
H      0.24620015     0.08104442    -1.39729434
H      0.84549742    -0.39245009     0.20570304
H     -2.10418839    -0.05726503    -0.56329511
H     -2.13644702    -2.56082376    -0.49340713
H     -0.38110139    -2.58456732    -0.17263653
      19
Molecule       1972 -1754.62566200   CC1CC(CO)C1
C     -0.01918536     1.59118597     0.06543345
C      0.06135908     0.07293237     0.04719286
C      1.08929859    -0.61953571    -0.89412967
C      1.36372087    -1.65736202     0.22779523
C      2.78905824    -2.11529362     0.44874912
O      2.81055863    -2.95131606     1.59781604
C      0.72912725    -0.66691840     1.24123237
H      0.96747557     2.03488924     0.24287375
H     -0.39401631     1.98363266    -0.88692679
H     -0.68934163     1.94522478     0.85714333
H     -0.93504108    -0.34767275    -0.13213293
H      0.73801449    -0.98768493    -1.86158206
H      1.96158505     0.02345002    -1.06370231
H      0.72505943    -2.53867052     0.10580328
H      3.15049926    -2.65293126    -0.44436028
H      3.43985420    -1.23484665     0.58476156
H      3.71829218    -3.22826589     1.75229658
H      1.49615985    -0.04363976     1.71578604
H      0.08381140    -1.07513106     2.02200769
      17
Molecule       1973 -1571.88611949   CC1CC(CO)O1
C      0.44281046     1.40026938     0.22008036
C      0.03088567    -0.03966541    -0.00605561
C      0.49097172    -0.75009535    -1.30003534
C      1.17078595    -1.75339197    -0.34875246
C      2.68239282    -1.89227280    -0.39551835
O      3.16169509    -2.48302509     0.79535205
O      0.78465963    -0.97393837     0.81421009
H      1.50782399     1.54006745     0.01049573
H     -0.13218821     2.06748523    -0.43161910
H      0.25545734     1.69312558     1.25805002
H     -1.04368444    -0.15868379     0.18920107
H     -0.29801193    -1.14744956    -1.93903949
H      1.18811001    -0.16566300    -1.90665964
H      0.70574322    -2.74721827    -0.31364607
H      2.98188497    -2.54215794    -1.22603147
H      3.13242560    -0.89942285    -0.56383687
H      2.77325007    -1.97022350     1.51531059
      21
Molecule       1974 -1943.84172974   CCC1CC(C)C1
C      0.03891715     1.55451746     0.10148453
C     -0.14123451     0.04167765    -0.06105725
C      0.65889209    -0.53740324    -1.22061056
C      2.21195335    -0.58162199    -1.12832798
C      2.18016916    -1.97233971    -1.82281640
C      3.14504455    -3.05361926    -1.36195753
C      0.67878923    -2.07676766    -1.43261397
H      1.08985707     1.81146796     0.27327155
H     -0.28881426     2.09044631    -0.79646329
H     -0.53980906     1.93818699     0.94754894
H      0.15623864    -0.46615438     0.86667498
H     -1.20550594    -0.18870493    -0.20594776
H      0.36214774    -0.04080923    -2.15317771
H      2.78549946     0.21797128    -1.60463347
H      2.54070729    -0.67057852    -0.08550195
H      2.26571693    -1.83889321    -2.90770283
H      3.07701958    -3.20459381    -0.27827273
H      2.93019203    -4.01362510    -1.84533596
H      4.18271071    -2.78916748    -1.59592884
H      0.55610564    -2.60641562    -0.48013837
H     -0.01545401    -2.50718585    -2.15954472
      19
Molecule       1975 -1759.96325754   CCC1CC(C)O1
C     -0.31307168     1.42399878    -0.13032062
C      0.00620029    -0.06885048    -0.01082542
C      0.88940054    -0.56463364    -1.14193801
C      1.07296926    -2.08399143    -1.33779133
C      0.56557443    -1.81943924    -2.77224561
C     -0.63920168    -2.58490987    -3.27971694
O      0.25268059    -0.44395666    -2.43996649
H      0.59863255     2.02947010    -0.07784492
H     -0.79892509     1.63210767    -1.08775047
H     -0.98013106     1.75320305     0.67187989
H      0.51431993    -0.27802826     0.94037106
H     -0.92285796    -0.65230572    -0.01145719
H      1.84363225    -0.01486756    -1.13801680
H      2.08540475    -2.47760714    -1.23653125
H      0.38711689    -2.68722136    -0.73645702
H      1.37295726    -1.85282530    -3.51876931
H     -1.44248464    -2.58279859    -2.53639984
H     -1.02172440    -2.13011759    -4.19913743
H     -0.36809368    -3.62357370    -3.49977470
      19
Molecule       1976 -1757.30324490   CCC1CC(O)C1
C     -0.16755442     1.50573738     0.05184440
C      0.11570820     0.00367566    -0.05187171
C      0.76430370    -0.57245855     1.20038663
C     -0.07329319    -0.66672625     2.51066330
C      0.59565320    -2.02500578     2.79320909
O     -0.27476650    -2.99216177     3.33443983
C      0.98726738    -2.10929174     1.29206620
H      0.75670293     2.07288867     0.20997249
H     -0.63988588     1.88694137    -0.85888193
H     -0.83690620     1.72509683     0.89071559
H     -0.82088204    -0.53538542    -0.24801417
H      0.76569281    -0.18965797    -0.91593151
H      1.70594166    -0.04615639     1.39921687
H      0.02230822     0.12125078     3.26077269
H     -1.13405350    -0.82376572     2.28783939
H      1.48931304    -1.89961073     3.42237488
H      0.22382466    -3.80352116     3.47424903
H      0.21269142    -2.65200793     0.73990436
H      1.96904313    -2.51137340     1.02766892
      19
Molecule       1977 -1752.20661299   COC1CC(C)C1
C      0.15499106     1.33877065     0.13010890
O     -0.30715746     0.06658236    -0.26128367
C      0.50249313    -0.54143522    -1.23163305
C      1.86841606    -1.15393735    -0.80648790
C      1.53213961    -2.38100480    -1.70359402
C      1.90737121    -3.77222891    -1.21759402
C      0.03863116    -1.94515013    -1.65981005
H      1.15489531     1.29234209     0.58769196
H      0.20064513     2.03557764    -0.72231747
H     -0.55010931     1.73044010     0.86742472
H      0.62728029     0.12855393    -2.09788679
H      2.78510907    -0.59611729    -1.01296349
H      1.83992127    -1.42391151     0.25474404
H      1.93390500    -2.22091068    -2.71053367
H      1.51535198    -3.95469572    -0.21062780
H      1.50277730    -4.54752394    -1.87817923
H      2.99497786    -3.90169866    -1.18051230
H     -0.48768216    -2.42465903    -0.82829582
H     -0.56386691    -2.03683015    -2.56628956
      17
Molecule       1978 -1564.82475544   COC1CC(O)C1
C      0.32159631     0.70564187    -0.45444324
O     -0.14013418    -0.47516014     0.16802777
C     -1.55456566    -0.53323391     0.29445268
C     -2.24831201    -1.00594500    -1.01750131
C     -2.08632912    -2.47077847    -0.50781434
O     -0.93602345    -3.12210298    -0.99743754
C     -1.92038180    -1.89267850     0.92937215
H      1.41186581     0.64725805    -0.49197914
H     -0.06367095     0.81479298    -1.47828457
H      0.03139319     1.59771400     0.12065379
H     -1.92672638     0.38397663     0.77079688
H     -3.29493715    -0.69050944    -1.06194218
H     -1.75769180    -0.76678328    -1.96439812
H     -2.92242873    -3.15228768    -0.67969366
H     -0.18992873    -2.53702133    -0.81090485
H     -1.15534515    -2.35264433     1.55892245
H     -2.86765315    -1.84382725     1.47284136
      18
Molecule       1979 -1621.08035182   COC1CN(C)C1
C      0.20175911     1.34974917     0.11057400
O     -0.23498055     0.03943232    -0.16850169
C      0.45706532    -0.56123662    -1.23178872
C      1.84400169    -1.17358932    -0.87962834
N      1.19741980    -2.49138139    -0.74425545
C      1.88117107    -3.65671595    -1.24967602
C     -0.01026750    -2.01480976    -1.44419777
H      1.25672960     1.37997958     0.42222120
H      0.08305079     2.01133282    -0.76258272
H     -0.41496988     1.72968784     0.92848171
H      0.44161170     0.09036202    -2.11594663
H      2.55043135    -1.10923786    -1.72446434
H      2.33866073    -0.80859116     0.02773834
H      2.79378335    -3.83403583    -0.67034727
H      1.24177752    -4.53973538    -1.14279470
H      2.16645217    -3.56963729    -2.31743681
H     -0.95922934    -2.28351614    -0.96883207
H     -0.04455410    -2.28980276    -2.51119821
      17
Molecule       1980 -1568.10725747   OCC1CC(O)C1
O     -0.10840835     1.41058477    -0.23250328
C     -0.01829383     0.02500195     0.06876928
C     -1.41411289    -0.55702597     0.01081060
C     -2.11383945    -0.67164550    -1.37223591
C     -2.66711545    -2.04073892    -0.93284407
O     -2.66323990    -3.01645405    -1.94883116
C     -1.57329899    -2.09446666     0.17227129
H      0.78019611     1.77795284    -0.23241273
H      0.62715517    -0.49989789    -0.65513837
H      0.41271378    -0.13958072     1.07091601
H     -2.04995172    -0.01968677     0.72176599
H     -2.82236670     0.10379926    -1.66729169
H     -1.38098187    -0.81215833    -2.17317168
H     -3.66636312    -1.93788132    -0.48498706
H     -3.04396776    -3.82598850    -1.59377689
H     -0.69496713    -2.62707318    -0.20786424
H     -1.83906284    -2.49040146     1.15581307
      16
Molecule       1981 -1515.22013191   CC(=N)OC1CC1
C     -0.12378601     1.39570210    -0.08583387
C      0.00697300    -0.09605836     0.01690255
N      0.51965262    -0.66617291     1.02515089
O     -0.50404579    -0.68394233    -1.11144293
C     -0.52577747    -2.08667696    -1.15634208
C     -0.48480361    -2.68780985    -2.52285189
C      0.70993893    -2.82333398    -1.60202874
H      0.40092654     1.76064352    -0.97439445
H     -1.17581235     1.67770263    -0.19352443
H      0.29336349     1.86098040     0.80596553
H      0.54443680    -1.67978318     0.91794379
H     -1.16378983    -2.53740618    -0.39974490
H     -1.09889322    -3.55935229    -2.71723071
H     -0.39708281    -1.99534032    -3.35188710
H      1.58183535    -2.22071660    -1.82839197
H      0.92534161    -3.78925603    -1.15869891
      17
Molecule       1982 -1638.35066743   CC(=O)CC1CC1
C     -0.84668291     0.90537454    -0.13947015
C      0.26666499    -0.08979645     0.12840109
O      0.77070922    -0.21395774     1.22070897
C      0.70488613    -0.96955523    -1.04310081
C     -0.03749644    -2.29721854    -1.01153729
C     -1.36696104    -2.46315560    -1.70753887
C     -0.13636729    -3.14793811    -2.25058921
H     -0.51057475     1.65337633    -0.86748504
H     -1.71047836     0.39782771    -0.58286138
H     -1.13925032     1.40189430     0.78648023
H      0.52171858    -0.46701267    -1.99967471
H      1.78100291    -1.14454190    -0.94191890
H      0.07954738    -2.83085736    -0.07274368
H     -2.12903051    -3.06904342    -1.23028521
H     -1.75942512    -1.62024072    -2.26788282
H      0.29481412    -2.75997997    -3.16770358
H     -0.05317697    -4.22366111    -2.14233301
      16
Molecule       1983 -1513.09224730   CC(=O)CC1CN1
C     -0.13387693     0.69553763    -0.91295794
C      0.09804063    -0.02866118     0.40129418
O      1.04103352     0.22309872     1.11399908
C     -0.92089794    -1.10461869     0.79178064
C     -0.96259940    -2.26312595    -0.18666781
C     -2.17776570    -3.10090022    -0.32468844
N     -1.76974662    -2.19911165    -1.41901275
H      0.66547166     1.41788223    -1.08111162
H     -0.17580640    -0.01747293    -1.74306605
H     -1.09852475     1.21684803    -0.89171171
H     -0.64650246    -1.45773360     1.79036863
H     -1.91959639    -0.64985721     0.85330455
H     -0.00023128    -2.74813421    -0.34125900
H     -2.08819885    -4.16046035    -0.54554221
H     -3.04768533    -2.83492003     0.27081037
H     -2.35553070    -1.36708415    -1.40239717
      15
Molecule       1984 -1451.20098837   CC(=O)CC1CO1
C     -0.12955430     1.40884585    -0.32091297
C      0.08107819    -0.05910277    -0.00744066
O      1.17774458    -0.56656215     0.00875861
C     -1.17899842    -0.86581796     0.31705878
C     -1.00681243    -2.34660268     0.08716137
C     -2.15844584    -3.23500603    -0.10042695
O     -1.36239205    -2.82525285    -1.21327744
H      0.83076725     1.92265301    -0.37598905
H     -0.64905933     1.50453034    -1.28193749
H     -0.76891058     1.88160020     0.43287440
H     -1.40593421    -0.67287167     1.37662645
H     -2.03397812    -0.49181424    -0.25610671
H     -0.07992204    -2.76324922     0.47633168
H     -2.08136930    -4.28682042     0.17157289
H     -3.16740581    -2.82385720    -0.07079761
      16
Molecule       1985 -1509.28138230   CC(=O)CN1CC1
C      0.44271877     0.51374271    -0.57461113
C     -0.45344096     0.31379612     0.62892171
O     -0.30378341     0.92086158     1.66368512
C     -1.61591480    -0.67314138     0.48081069
N     -1.32577282    -1.76375461    -0.43781936
C     -0.77752835    -2.98059621     0.16001985
C     -2.18277230    -2.93898037    -0.32973027
H      0.98433351    -0.41152994    -0.79511689
H     -0.15423489     0.73416949    -1.46569915
H      1.14678204     1.32230990    -0.37505192
H     -1.90460731    -1.00278489     1.49189168
H     -2.46239410    -0.10145444     0.07310476
H     -0.00741223    -3.48497562    -0.41617469
H     -0.62620053    -2.99430307     1.23814924
H     -2.97002409    -2.92827420     0.42219526
H     -2.45504951    -3.41204098    -1.26873443
      16
Molecule       1986 -1532.00601021   CC(=O)NC1CC1
C      0.03310916     1.44842411    -0.08433596
C      0.26591816    -0.05515008    -0.14740271
O      1.01734249    -0.63543899     0.61120082
N     -0.44685724    -0.70663222    -1.12228154
C     -0.46169620    -2.13519375    -1.22309913
C     -0.60470633    -2.74102031    -2.59350594
C      0.70930221    -2.83335997    -1.85830035
H     -0.33078388     1.86870239    -1.02611010
H     -0.70127679     1.66716678     0.69811084
H      0.96907752     1.93489309     0.19415264
H     -1.15406264    -0.19260716    -1.62310068
H     -0.94234830    -2.64872871    -0.39382551
H     -1.21524776    -3.63099549    -2.69397114
H     -0.65990822    -2.06113981    -3.43723627
H      1.52453135    -2.20872615    -2.20192455
H      1.01091084    -3.78790856    -1.44367817
      15
Molecule       1987 -1466.94645597   CC(=O)OC1CC1
C     -0.14226084     1.41131700    -0.04893975
C      0.04212670    -0.08525766     0.02275488
O      1.06228874    -0.65627102     0.30795662
O     -1.11460071    -0.71662183    -0.29705270
C     -1.08387302    -2.13257061    -0.25976610
C     -1.78672100    -2.81585155     0.87379891
C     -2.39222447    -2.80235013    -0.51773271
H      0.79176227     1.90425776     0.21738345
H     -0.44438363     1.70397499    -1.05853900
H     -0.93875112     1.72493756     0.63177881
H     -0.16152515    -2.54937775    -0.64364087
H     -1.36316008    -3.73637073     1.25897594
H     -2.25034310    -2.17917004     1.61852535
H     -3.24875724    -2.15746342    -0.67735234
H     -2.39488867    -3.71546239    -1.10190111
      16
Molecule       1988 -1534.27320192   NC(=O)CC1CC1
N      0.28691835     0.15989837     0.99925083
C     -0.00098808     0.06640174    -0.33085820
O      0.43609247     0.84768569    -1.15285316
C     -0.93882461    -1.08025774    -0.72417608
C     -0.97326980    -2.28049347     0.19760799
C     -1.90919194    -2.31856901     1.39055167
C     -2.16443820    -3.20120384     0.19446397
H      0.85931374     0.92710627     1.31004279
H     -0.10692361    -0.47272482     1.67300036
H     -1.94576416    -0.65003474    -0.80860650
H     -0.64818786    -1.37007292    -1.73848970
H     -0.00990666    -2.76283383     0.34190057
H     -1.56708177    -2.78570233     2.30799253
H     -2.57352685    -1.47347338     1.54282222
H     -2.99805729    -2.94622117    -0.45137282
H     -1.99180178    -4.26647885     0.29735979
      15
Molecule       1989 -1409.85062440   NC(=O)CC1CN1
N      0.14215399     0.18260025    -1.00354116
C     -0.00360696     0.02990230     0.34380141
O      0.45945713     0.81135813     1.15046958
C     -0.83005456    -1.18623883     0.78909493
C     -0.97980033    -2.28572983    -0.23323571
C     -2.20866181    -3.10441666    -0.33629065
N     -1.89968495    -2.10818795    -1.38250675
H      0.67324240     0.97251073    -1.33128815
H     -0.22478363    -0.47721451    -1.66911045
H     -0.35824380    -1.55818354     1.70371671
H     -1.81825360    -0.80971149     1.08558986
H     -0.04523030    -2.76149240    -0.52553924
H     -2.14672989    -4.14000101    -0.65697856
H     -3.02419194    -2.89037680     0.34950298
H     -2.47388464    -1.28203622    -1.22231178
      14
Molecule       1990 -1348.08612239   NC(=O)CC1CO1
N     -0.19955378     0.40467100    -0.92188278
C      0.04908054    -0.01769331     0.35004406
O      0.93232656     0.43793777     1.04830768
C     -0.92399134    -1.09764308     0.84606071
C     -1.00604444    -2.30053217    -0.06645064
C     -2.28177574    -2.95157674    -0.38968532
O     -1.64160914    -2.09274623    -1.33877931
H      0.44033671     1.06371031    -1.33410040
H     -0.85535270    -0.08658183    -1.50889046
H     -0.58526284    -1.39944071     1.83962142
H     -1.91969343    -0.65006757     0.94421452
H     -0.09847632    -2.90118924    -0.13208457
H     -2.30234199    -4.00493999    -0.66298136
H     -3.20253228    -2.56471453     0.04437317
      15
Molecule       1991 -1406.79841835   NC(=O)CN1CC1
N      0.52383751     0.14340181    -0.51608698
C     -0.34256106     0.27995932     0.51969447
O     -0.22319939     1.09481785     1.41368737
C     -1.54224837    -0.67355456     0.46319334
N     -1.32684172    -1.80978974    -0.42439600
C     -0.86456400    -3.04800434     0.20175012
C     -2.26147349    -2.92297246    -0.29611038
H      1.31115252     0.76594546    -0.58126776
H      0.33823885    -0.53983240    -1.23201577
H     -1.77906439    -0.95934513     1.49933792
H     -2.39454041    -0.09503938     0.08619959
H     -0.12925939    -3.61659331    -0.35961816
H     -0.71406535    -3.04383006     1.27957115
H     -3.05001875    -2.83824044     0.44909646
H     -2.56131008    -3.39753408    -1.22583662
      15
Molecule       1992 -1420.52581549   NC(=O)NC1CC1
N     -0.21892239     1.33972737     0.13351327
C     -0.19424122    -0.03579604     0.35585103
O      0.57005165    -0.55675240     1.14428428
N     -1.15615454    -0.73292170    -0.34200053
C     -1.20854304    -2.16145844    -0.32615336
C     -1.69019626    -2.85656037     0.91658421
C     -2.56842862    -2.81161061    -0.30759648
H      0.60939181     1.79416755     0.48668620
H     -0.51110103     1.67405548    -0.77249794
H     -1.70616094    -0.25173571    -1.03484690
H     -0.42694248    -2.66433039    -0.89209456
H     -1.21394377    -3.79215737     1.18471902
H     -1.95656002    -2.22539497     1.75479193
H     -3.43330558    -2.15743587    -0.28066747
H     -2.70570475    -3.71524507    -0.89047727
      14
Molecule       1993 -1357.38581272   NC(=O)OC1CC1
N     -0.19895783     1.26620483     0.07869407
C      0.00614678    -0.08479709     0.12175421
O      1.00744770    -0.63002905     0.51764225
O     -1.10580091    -0.72646111    -0.33320127
C     -1.06300089    -2.13706052    -0.24924628
C     -1.81475865    -2.79916603     0.86485038
C     -2.34976616    -2.82794208    -0.55554698
H      0.62160462     1.83990882     0.17062715
H     -0.96275714     1.62130126    -0.47112701
H     -0.11948311    -2.55599002    -0.57581204
H     -1.40213532    -3.70497152     1.29416197
H     -2.32142812    -2.14892396     1.56863659
H     -3.20406815    -2.19753067    -0.77418257
H     -2.31409590    -3.75527371    -1.11575240
      21
Molecule       1995 -1939.76793826   CC(C)CC1CC1
C      0.01257015     1.45353242     0.29030765
C      0.01196799    -0.03811646    -0.07194212
C     -1.41880621    -0.59285348    -0.07180158
C      0.69578322    -0.31126445    -1.42626629
C      2.17034189     0.03261608    -1.48056527
C      3.19631785    -0.93260147    -0.93859185
C      3.08779099    -0.70028179    -2.42633279
H      1.02663060     1.85653814     0.36668741
H     -0.52490381     2.03925616    -0.46583539
H     -0.48273063     1.62291306     1.25222548
H      0.58436902    -0.57299856     0.69909121
H     -2.03123410    -0.09709850    -0.83491790
H     -1.43184546    -1.66743968    -0.28347503
H     -1.90649775    -0.43541773     0.89601535
H      0.57791063    -1.37570041    -1.67083500
H      0.16030821     0.24043472    -2.21310631
H      2.40043247     1.08511846    -1.33982158
H      4.06060782    -0.53771912    -0.41586560
H      2.84101924    -1.88176654    -0.54941834
H      2.66000839    -1.49292079    -3.03195269
H      3.87674963    -0.14357780    -2.92013858
      19
Molecule       1996 -1752.59315883   CC(C)CC1CO1
C      0.10549290     1.56743848     0.10258435
C      0.03082495     0.03697335     0.00736164
C      0.69141326    -0.46552956    -1.28299954
C      0.65385351    -0.65308902     1.23684438
C     -0.07410886    -0.38611400     2.53211404
C      0.60457794    -0.39243505     3.83391401
O      0.21819956     0.83705487     3.21852426
H      1.14902093     1.90375539     0.12273369
H     -0.37710144     2.03369923    -0.76294024
H     -0.37600635     1.94348182     1.00811135
H     -1.03096462    -0.24976007    -0.02646868
H      1.76046024    -0.22112161    -1.29535361
H      0.59753975    -1.55191415    -1.38713955
H      0.23696256    -0.00254614    -2.16497485
H      0.66254848    -1.73942949     1.07142087
H      1.70003117    -0.34019756     1.34874078
H     -1.13839385    -0.63359806     2.52444737
H      0.05419352    -0.65928522     4.73525875
H      1.67783085    -0.57580137     3.87643329
      20
Molecule       1997 -1811.81750251   CC(C)CN1CC1
C     -0.22915192     1.46283212    -0.03566766
C      0.07186541    -0.03844878     0.05007224
C      0.73901973    -0.55099011    -1.23233108
C      0.94046956    -0.36851592     1.27207417
N      0.27115046    -0.02170482     2.52214631
C     -0.54584460    -1.06765136     3.12819262
C      0.76296918    -0.68117548     3.72430893
H      0.69150393     2.03313633    -0.21128658
H     -0.91591298     1.67997479    -0.86046530
H     -0.67367186     1.82364193     0.89463107
H     -0.88116330    -0.57217067     0.17594498
H      1.70967391    -0.06558070    -1.39086276
H      0.90978800    -1.63238580    -1.19519589
H      0.11871316    -0.33948814    -2.10916679
H      1.22125269    -1.43859203     1.24660628
H      1.87471440     0.20720704     1.22332616
H     -1.47853578    -0.74310657     3.58066740
H     -0.59482586    -2.03252815     2.62444845
H      1.58355316    -1.38975206     3.61799816
H      0.80522429    -0.06787598     4.62013220
      19
Molecule       1998 -1750.64536944   CC(C)OC1CC1
C      0.31360226     1.43724084     0.37776653
C      0.00484810    -0.01577576     0.00818587
C      0.66225809    -0.43085086    -1.30303128
O      0.47008165    -0.93967699     0.99348527
C     -0.26164393    -0.96373214     2.17739048
C      0.35529553    -1.70357987     3.31933704
C      0.21606687    -0.19507653     3.38648489
H      1.39338221     1.57859685     0.49316801
H     -0.03963088     2.11127005    -0.40947801
H     -0.17357997     1.72405575     1.31269110
H     -1.08834712    -0.13070402    -0.08726771
H      1.75056325    -0.33983725    -1.22685135
H      0.42237952    -1.47104729    -1.53804651
H      0.31922515     0.20360701    -2.12564032
H     -1.33941046    -1.05504019     2.03177379
H     -0.28047884    -2.32062659     3.94409783
H      1.35026795    -2.09968180     3.15077648
H      1.12358326     0.38564024     3.26913081
H     -0.51874976     0.23521769     4.05887252
      19
Molecule       1999 -1753.85131531   CC(O)CC1CC1
C     -0.11801408     1.46981537    -0.10142698
C      0.02980926    -0.05121843    -0.03475521
O      0.93717710    -0.51998755    -1.03039016
C      0.57172512    -0.51942240     1.31858127
C      0.55772038    -2.02150173     1.50604292
C      1.67483143    -2.87551909     0.96900170
C      1.52752621    -2.67987625     2.45747135
H      0.84790813     1.95526262     0.07198491
H     -0.48355599     1.78368081    -1.08629083
H     -0.83073839     1.83254886     0.64660087
H     -0.96241862    -0.51010324    -0.18909113
H      0.60223540    -0.24509626    -1.88950408
H      1.59749521    -0.14175123     1.42094208
H     -0.02104677    -0.04335074     2.11047207
H     -0.43607119    -2.46280560     1.46804684
H      1.42740820    -3.84481265     0.55015786
H      2.48657212    -2.36810879     0.46125768
H      2.25024497    -2.04580081     2.96159188
H      1.17806718    -3.51288286     3.05783676
      17
Molecule       2000 -1567.28145501   CC(O)CC1CO1
C      0.04108825     1.52560496     0.02717386
C      0.05331395    -0.00043288    -0.05088684
O     -1.25469128    -0.53851034     0.14800903
C      0.51897864    -0.51191495    -1.41608771
C      0.63795490    -2.01552042    -1.45390642
C      1.66118467    -2.69878799    -2.25235866
O      1.80815607    -2.57113619    -0.83726962
H      1.04511137     1.93680673    -0.12097198
H     -0.62475256     1.94245550    -0.73539350
H     -0.31378369     1.86144440     1.00823528
H      0.74226691    -0.39682117     0.71179738
H     -1.53431650    -0.32020734     1.04218884
H     -0.20261242    -0.18276780    -2.17511610
H      1.48975681    -0.06693216    -1.65860661
H     -0.27871548    -2.55544233    -1.22116967
H      1.48297649    -3.70988750    -2.61661375
H      2.35792315    -2.11047725    -2.84944215
      18
Molecule       2001 -1625.17108605   CC(O)CN1CC1
C      0.20834998     1.42846087    -0.08942954
C      0.00947615    -0.07998563     0.05994792
O      0.53893195    -0.55079233     1.29775984
C     -1.45879616    -0.48387347    -0.11617306
N     -1.60627718    -1.92592204    -0.22937765
C     -1.75923494    -2.67411832     1.01046073
C     -2.91690445    -2.47982220     0.09535961
H      1.25666914     1.68666279     0.08169639
H     -0.07630355     1.77313336    -1.08862227
H     -0.40182029     1.97869853     0.63880440
H      0.59254334    -0.60631575    -0.70373955
H      0.12786034    -0.03738696     2.00242977
H     -2.04829969    -0.06232045     0.72400337
H     -1.84822992    -0.03227295    -1.03715064
H     -1.23799580    -3.62570540     1.05545285
H     -1.76149414    -2.11721500     1.94476945
H     -3.69634303    -1.79086403     0.41925708
H     -3.26211298    -3.28519333    -0.54680260
      15
Molecule       2002 -1505.72528613   C#CC12CC(C1)C2
C      0.01970510    -1.15177634    -0.00476370
C      0.00166475     0.05134487     0.00219234
C     -0.01989910     1.48582508     0.01050316
C     -0.64243122     2.42520843     1.09897439
C     -0.04840192     3.37555813     0.02133928
C      1.20757243     2.45939534     0.00144855
C     -0.66767741     2.43716839    -1.05223179
H      0.03560264    -2.21334756    -0.01100571
H     -1.73121865     2.39746619     1.19054512
H     -0.15392158     2.41617565     2.07668968
H     -0.06478038     4.46450165     0.02761035
H      1.83150162     2.45284976     0.89880086
H      1.81051061     2.46294292    -0.91018817
H     -0.20208851     2.43903675    -2.04108691
H     -1.75829805     2.41024842    -1.11909615
      13
Molecule       2003 -1309.14539478   C#CC12CC(C1)O2
C     -0.01231411    -1.11504041    -0.05256501
C     -0.00736208     0.08623555    -0.01052624
C      0.01392920     1.51490293     0.07090869
C     -0.67246284     2.45585958     1.10569818
C     -0.08017845     3.30745766    -0.03930581
C      1.22881146     2.48915177     0.02378277
O     -0.61721783     2.32697730    -1.01317269
H     -0.01832943    -2.17629450    -0.09633512
H     -1.76027047     2.39100453     1.12432530
H     -0.22322868     2.52981351     2.09880559
H     -0.22597218     4.36246557    -0.26305951
H      1.85113820     2.56612595     0.91839278
H      1.80179074     2.45335662    -0.90265611
      14
Molecule       2004 -1369.71135371   C#CC12CN(C1)C2
C      0.02174294    -1.18652499    -0.00908854
C      0.00590367     0.01635794    -0.00690584
C     -0.01192597     1.45535719    -0.00312681
C     -0.65588620     2.43388925     1.01729993
N     -0.03625159     3.40686057     0.00204589
C      1.17301063     2.45927373     0.03730274
C     -0.59014444     2.44023635    -1.05650438
H      0.03480607    -2.24850709    -0.01151487
H     -1.74706177     2.47710973     1.05965378
H     -0.21035117     2.49366683     2.01339184
H      1.75439279     2.52090995     0.96063054
H      1.81135914     2.52645333    -0.84720759
H     -0.08240464     2.50591126    -2.02203213
H     -1.67648909     2.48355077    -1.16756491
      14
Molecule       2005 -1423.09985933   N#CC12CC(C1)C2
N      0.01977050    -1.10485353    -0.00461931
C      0.00226467     0.05154302     0.00215741
C     -0.01971752     1.49321938     0.01052702
C     -0.64351509     2.42234875     1.10100700
C     -0.04829393     3.37313244     0.02141245
C      1.20999152     2.45690159     0.00149387
C     -0.66904901     2.43444578    -1.05456695
H     -1.73160397     2.39222852     1.19037747
H     -0.15388837     2.41102873     2.07726278
H     -0.06483229     4.46133617     0.02771740
H      1.83196440     2.44805304     0.89925434
H      1.81087081     2.45819434    -0.91050787
H     -0.20216940     2.43412477    -2.04189211
H     -1.75895335     2.40506294    -1.11893116
      13
Molecule       2006 -1291.68368878   N#CC12CC(C1)N2
N      0.00447355    -1.08414051    -0.04356360
C     -0.01179567     0.07122054    -0.01117383
C     -0.00682195     1.51422201     0.03891676
C     -0.66539598     2.44431655     1.09783065
C     -0.05991431     3.33700310    -0.01519824
C      1.22645339     2.46783036     0.02977364
N     -0.69397885     2.37496982    -1.01531330
H     -1.75313824     2.40205399     1.13196145
H     -0.19572353     2.47543348     2.08089770
H     -0.14636625     4.41563015    -0.13231788
H      1.84802088     2.50077755     0.92896687
H      1.82757147     2.44555541    -0.88281024
H     -0.12742780     2.35772751    -1.87025163
      12
Molecule       2007 -1223.97353455   N#CC12CC(C1)O2
N     -0.00882786    -1.07060554    -0.04676227
C     -0.00957180     0.08436349    -0.01333779
C      0.01292369     1.52513907     0.07001081
C     -0.67241447     2.45383741     1.11022680
C     -0.07852009     3.30673303    -0.03637938
C      1.23250358     2.48684086     0.02559813
O     -0.61605217     2.31763672    -1.01053223
H     -1.75963419     2.38749161     1.12773886
H     -0.22066695     2.52567597     2.10146950
H     -0.22602398     4.35990064    -0.26339008
H      1.85247351     2.56159383     0.92105773
H      1.80378356     2.44923232    -0.90121322
      13
Molecule       2008 -1286.11516976   N#CC12CN(C1)C2
N      0.02195878    -1.14325578    -0.00884654
C      0.00647714     0.01277822    -0.00673840
C     -0.01176998     1.46221841    -0.00305666
C     -0.65763497     2.43016757     1.02019671
N     -0.03624781     3.40133419     0.00179467
C      1.17656251     2.45576875     0.03752676
C     -0.59179947     2.43629014    -1.05937040
H     -1.74802961     2.47049153     1.06026351
H     -0.21035734     2.48775977     2.01456186
H      1.75545030     2.51504097     0.96140947
H      1.81290896     2.52019176    -0.84742284
H     -0.08265173     2.49943705    -2.02320537
H     -1.67750033     2.47708729    -1.16811305
      15
Molecule       2009 -1478.70159085   O=CC12CC(C1)C2
O     -0.03591825    -0.00414581     0.00237841
C      0.04161240     1.19945058     0.00569929
C      1.32058713     1.96165938    -0.00025569
C      2.76794094     1.40143840    -0.01770841
C      2.91705725     2.95251691    -0.00597528
C      1.78284051     3.01033930    -1.06986552
C      1.80214337     2.99210052     1.07880094
H     -0.87510377     1.83549902     0.01467492
H      3.09148624     0.86755068     0.87851738
H      3.07552654     0.88266953    -0.92834008
H      3.84584608     3.52303150    -0.00948395
H      2.01123662     2.61105224    -2.06124127
H      1.20790053     3.93810899    -1.12860066
H      1.22837967     3.91858400     1.16351749
H      2.04797582     2.57593039     2.05898359
      13
Molecule       2010 -1282.60990186   O=CC12CC(C1)O2
O     -0.30078121     0.35106322    -0.56116070
C      0.12435329     1.15073166     0.23226224
C      1.38202951     1.93083243     0.01858776
C      2.86124694     1.45262117     0.14361655
C      2.81859015     2.99119447    -0.00470380
C      1.79914132     2.85329408    -1.15981374
O      1.68983016     3.02940773     0.96090591
H     -0.38356832     1.36696257     1.19785746
H      3.14007222     1.08732579     1.13208876
H      3.27212151     0.85844135    -0.67476598
H      3.61368095     3.72242106     0.13434236
H      2.12270202     2.37785890    -2.08733723
H      1.15042830     3.71535146    -1.31534239
      14
Molecule       2011 -1341.53115847   O=CC12CN(C1)C2
O     -0.04726733    -0.01839200     0.03969270
C      0.00487930     1.18609658     0.00739287
C      1.28048407     1.96578816     0.00149599
C      2.73460351     1.45807297     0.03182511
N      2.93257800     2.98997504    -0.00689960
C      1.80677625     2.97490985    -1.05638114
C      1.78300628     3.03029999     1.01573459
H     -0.92336981     1.80398254    -0.02081641
H      3.09601146     0.99452016     0.95215876
H      3.11678018     0.94617240    -0.85384346
H      2.11380950     2.57349755    -2.02530363
H      1.29237254     3.93354482    -1.16045221
H      1.26691948     3.99279769     1.05661838
H      2.06744628     2.68140114     2.01151376
      19
Molecule       2012 -1788.21749889   CCC12CC(C1)C2
C     -0.03440165     1.53146224     0.04421000
C      0.02847726     0.00263544    -0.04940384
C      0.73454717    -0.49501230    -1.28704077
C      2.21292239    -0.22071434    -1.72170537
C      1.61540378    -1.12936367    -2.83097667
C      0.98155819    -1.98077688    -1.69704861
C      0.34315282    -0.23937730    -2.78074889
H      0.96948093     1.96860646     0.06197374
H     -0.56702167     1.95894852    -0.81181901
H     -0.55337722     1.85034827     0.95321618
H      0.53772488    -0.40081392     0.83602483
H     -0.98894104    -0.41043565    -0.03121618
H      2.46097089     0.80542091    -2.00863740
H      2.99510838    -0.65929754    -1.09428736
H      2.12428092    -1.49632159    -3.72292877
H      1.66916702    -2.55339197    -1.06687924
H      0.09628392    -2.56901487    -1.95795443
H     -0.59041027    -0.69517365    -3.12503820
H      0.44609426     0.78528586    -3.14990005
      17
Molecule       2013 -1595.79297524   CCC12CC(C1)O2
C     -0.02934821     1.52598151    -0.03956701
C      0.03297554    -0.00477964    -0.06600631
C      0.80983151    -0.53789046    -1.23388241
C      2.25270886    -0.21083783    -1.71982034
C      1.52835892    -1.04088252    -2.80083707
C      1.00245020    -2.00318660    -1.71362975
O      0.32465044    -0.20232393    -2.60914756
H      0.96915195     1.96079701     0.07154547
H     -0.45932500     1.90796148    -0.96941500
H     -0.64340365     1.87759639     0.79441536
H      0.49188198    -0.38883079     0.85390716
H     -0.97949560    -0.42438104    -0.11131488
H      2.43111933     0.83263020    -1.98178367
H      3.09050848    -0.66974270    -1.18771785
H      1.82998424    -1.25369912    -3.82604528
H      1.72366552    -2.62882563    -1.18064887
H      0.08153961    -2.53032451    -1.96716117
      18
Molecule       2014 -1652.78652276   CCC12CN(C1)C2
C      0.03263973     1.54260236     0.03580149
C     -0.02650490     0.01098647    -0.00648425
C     -1.43690425    -0.53183546     0.01740631
C     -2.60383132    -0.29992695    -0.97925560
N     -3.25566383    -1.24068452     0.04805982
C     -1.92044914    -2.00164099    -0.01347750
C     -2.54433190    -0.36302763     1.09162187
H      1.06685305     1.89848115     0.01727158
H     -0.48700781     1.98323388    -0.82164530
H     -0.43791148     1.93261100     0.94458867
H      0.47914244    -0.35535969    -0.90974775
H      0.52812381    -0.40566201     0.84473019
H     -3.06788729     0.68995463    -1.01633809
H     -2.52201436    -0.73677963    -1.97926373
H     -1.78480977    -2.57034690    -0.93849895
H     -1.73301057    -2.62532217     0.86594163
H     -2.40598840    -0.85978987     2.05683617
H     -3.00378853     0.62193106     1.21546515
      17
Molecule       2015 -1597.78531780   COC12CC(C1)C2
C     -0.01247930     1.35686657     0.00600838
O      0.03389292    -0.05553389    -0.05484911
C      0.67022520    -0.55018977    -1.17003235
C      2.16222824    -0.36093422    -1.60851361
C      1.51005704    -1.32482789    -2.63994565
C      0.83824545    -2.06008331    -1.44247232
C      0.27699309    -0.37800146    -2.67664618
H      0.99515116     1.79542204     0.03089020
H     -0.55713182     1.78237450    -0.84872790
H     -0.53663611     1.62027813     0.92708622
H      2.45491079     0.62443489    -1.98085417
H      2.92169842    -0.78862450    -0.94860574
H      1.99887029    -1.78404004    -3.49534164
H      1.50087188    -2.60613663    -0.76601332
H     -0.07502476    -2.62038731    -1.65889776
H     -0.67346734    -0.82117953    -2.98552848
H      0.43243367     0.60612644    -3.12673699
      16
Molecule       2016 -1463.79635843   COC12CN(C1)C2
C     -0.04272682     1.37128996     0.01367101
O      0.03318716    -0.04239796    -0.02232162
C      0.65260702    -0.54337607    -1.14540322
C      2.10891044    -0.36602561    -1.66105078
N      1.49656185    -1.35200112    -2.66608614
C      0.86747456    -2.03203152    -1.43584071
C      0.26134577    -0.44036052    -2.64689288
H      0.95542508     1.83151700     0.00500811
H     -0.61799219     1.76840588    -0.83459838
H     -0.54910072     1.64154911     0.94229443
H      2.39682828     0.58651235    -2.11277718
H      2.92072195    -0.79586989    -1.06885596
H      1.58897807    -2.57776970    -0.82302920
H     -0.00708383    -2.64198378    -1.67467367
H     -0.65346136    -0.93967267    -2.97600264
H      0.41678526     0.50684673    -3.16930924
      17
Molecule       2017 -1598.29736553   OCC12CC(C1)C2
O     -0.08979975     1.41010087     0.00977133
C     -0.03494961    -0.01029131     0.00269055
C     -1.44441382    -0.52820328     0.01275365
C     -2.55413276    -0.26553470    -1.05176867
C     -3.20993272    -1.17516245     0.02560829
C     -1.90069276    -2.01721541     0.01145659
C     -2.53573950    -0.27303249     1.09792008
H      0.81163631     1.74466436     0.00299755
H      0.48810968    -0.38728494    -0.89197484
H      0.50378991    -0.39555985     0.88443666
H     -2.92250596     0.76025489    -1.12523937
H     -2.39648816    -0.70924966    -2.03960184
H     -4.23239654    -1.55405154     0.03301436
H     -1.69475965    -2.59203033    -0.89666030
H     -1.67923203    -2.59834885     0.91186400
H     -2.36124437    -0.72359783     2.07979932
H     -2.90269822     0.75221075     1.18481094
      15
Molecule       2018 -1406.94525556   OCC12CC(C1)O2
O     -0.02037649     1.36915768     0.03585554
C     -0.00261397    -0.04434181    -0.01495512
C     -1.39659104    -0.59077862    -0.10677494
C     -2.53351922    -0.24673211    -1.10564943
C     -3.12421634    -1.02095865     0.09246541
C     -1.95460255    -2.03183579     0.01999309
O     -2.31027879    -0.18398004     1.00739124
H     -0.67914729     1.60746967     0.69951898
H      0.57311679    -0.33152050    -0.90150458
H      0.49471744    -0.48052275     0.86640888
H     -2.79959713     0.80868361    -1.15809081
H     -2.52044677    -0.73715497    -2.08218488
H     -4.16543748    -1.18774336     0.36643511
H     -1.89045868    -2.68586209    -0.85307977
H     -1.72081777    -2.53913342     0.95669968
      16
Molecule       2019 -1462.58652018   OCC12CN(C1)C2
O     -0.07411784     1.41703374     0.05300688
C     -0.00183704    -0.00086619     0.00103572
C     -1.41146562    -0.52781175     0.02128149
C     -2.56403467    -0.26502438    -0.97627849
N     -3.23700000    -1.19936993     0.04762140
C     -1.91442891    -1.98713115    -0.01680792
C     -2.50696368    -0.33889961     1.09680380
H      0.82199477     1.76544920     0.04350417
H      0.50669619    -0.34687139    -0.91415225
H      0.55568046    -0.40945678     0.86014019
H     -2.99775744     0.73708192    -1.00602537
H     -2.48871896    -0.70000444    -1.97738349
H     -1.78925128    -2.55312448    -0.94472213
H     -1.73958574    -2.61734037     0.86030138
H     -2.37760922    -0.84381090     2.05879920
H     -2.93643267     0.65770454     1.22153350
      14
Molecule       2020 -1380.97891373   N=C1CC2(CC2)O1
N      0.02877404     1.15588808     0.57812047
C     -0.02911929     0.03150133     0.02887227
C     -1.13060753    -0.97213535    -0.25333867
C      0.00387831    -1.77551614    -0.87881006
C      0.36690732    -3.21454113    -0.80172532
C      0.10019477    -2.54342539    -2.14749559
O      0.96360566    -0.73894825    -0.55209479
H      0.98194330     1.52274157     0.57216145
H     -1.59229201    -1.40364111     0.63678265
H     -1.90428424    -0.61856217    -0.93749998
H      1.39700864    -3.45453968    -0.56237519
H     -0.36663608    -3.91241042    -0.41168434
H     -0.81574614    -2.78233632    -2.67779106
H      0.95697553    -2.34730576    -2.78268092
      15
Molecule       2021 -1500.75415612   O=C1CC2(CC2)C1
O     -0.00870967     0.14275907    -0.61209849
C     -0.01603427     1.22770185    -0.10980395
C     -1.13579118     2.18082365     0.35370357
C     -0.02910915     3.16276949     0.78585856
C     -0.05078589     4.65480152     0.64276695
C     -0.02320970     4.01938391     2.01601259
C      1.09064560     2.21026019     0.32260034
H     -1.79126185     2.51576032    -0.45741864
H     -1.75884861     1.76954806     1.15520048
H      0.84948294     5.14821236     0.29027388
H     -0.97325014     5.12418856     0.31577297
H     -0.92707269     4.06000081     2.61565598
H      0.89566031     4.08401569     2.59019878
H      1.74651322     1.81590206     1.10622235
H      1.71410773     2.56210941    -0.50640040
      14
Molecule       2022 -1394.14155236   O=C1CC2(CC2)N1
O      0.05367836    -0.01231471     0.00394207
C     -0.02184550     1.18593994     0.01113680
C     -1.16095629     2.24259926     0.03167895
C     -0.02562652     3.27971713     0.02135211
C      0.08838069     4.56265427    -0.73582108
C      0.11041209     4.55389322     0.78963628
N      0.92675914     2.18360680     0.00108253
H     -1.79810984     2.22811998    -0.85451737
H     -1.77355531     2.21919534     0.93482500
H      1.02076798     4.77301127    -1.24980402
H     -0.79357790     4.94714971    -1.23745740
H     -0.75662061     4.93244838     1.32093392
H      1.05728692     4.75852524     1.27885472
H      1.93532857     2.15358973    -0.01232655
      13
Molecule       2023 -1331.96038405   O=C1CC2(CC2)O1
O      0.11259094     0.15849004    -0.60459230
C     -0.03732501     1.20544229    -0.06518113
C     -1.18286162     2.16413126     0.27754193
C     -0.06445730     2.99253744     0.88998345
C      0.24477674     4.44469859     0.84137131
C      0.04455420     3.72846647     2.17578504
O      0.92743254     2.00260850     0.50748559
H     -1.68535405     2.58974973    -0.59309136
H     -1.91972263     1.75125324     0.96907651
H      1.25752196     4.72822053     0.57730707
H     -0.52523149     5.12534048     0.49389021
H     -0.86221251     3.91989926     2.73975074
H      0.92719837     3.54659190     2.77880128
      14
Molecule       2024 -1376.33095110   O=C1CC2(CN2)C1
O     -0.01220727     0.21355300    -0.72319368
C     -0.01405639     1.25890988    -0.14369598
C     -1.13709012     2.19200870     0.36076882
C     -0.02948277     3.19264591     0.74458034
C     -0.06278158     4.66204586     0.59883905
N      0.02472033     4.03133999     1.93471028
C      1.08975902     2.21187546     0.35140522
H     -1.86119322     2.50268750    -0.39827255
H     -1.68185733     1.76581383     1.21157924
H      0.82982587     5.20064278     0.29134089
H     -0.99893169     5.12739770     0.29964825
H     -0.88479637     4.05713205     2.39032425
H      1.65225386     1.81495922     1.20307810
H      1.79721737     2.53934141    -0.41590606
      13
Molecule       2025 -1313.54674619   O=C1CC2(CO2)C1
O     -0.01075822     0.21695781    -0.70795528
C     -0.01689934     1.26757654    -0.13901622
C     -1.13693623     2.20472121     0.36066923
C     -0.03148843     3.22337247     0.68884483
C     -0.05216412     4.68124833     0.58865390
O     -0.02594578     4.01266334     1.86012724
C      1.09116289     2.23422087     0.33024351
H     -1.88810275     2.48543364    -0.38249111
H     -1.64572818     1.81927742     1.25091914
H      0.85773051     5.21974804     0.32699821
H     -0.98280319     5.19537127     0.35213227
H      1.63407826     1.86269569     1.20613991
H      1.81408101     2.53444644    -0.43303292
      19
Molecule       2026 -1801.38515759   CC1CC2(CC2)C1
C     -0.82013366     1.20086693    -0.13587439
C      0.15541834     0.04741842     0.03655448
C      1.44798249     0.02708868    -0.83737504
C      2.23138920    -0.38857812     0.41430430
C      3.03970589    -1.64604991     0.55555663
C      3.70054275    -0.28957567     0.68382125
C      1.05455100     0.01556819     1.31147977
H     -0.30861797     2.16542603    -0.03704992
H     -1.29648412     1.17675566    -1.12266070
H     -1.61514923     1.16742414     0.61782991
H     -0.37323196    -0.90622590    -0.06534820
H      1.46514825    -0.65428805    -1.69310709
H      1.71829222     1.03099282    -1.18560329
H      2.91428313    -2.23945889     1.45624043
H      3.24265076    -2.22984286    -0.33724548
H      4.34907760     0.04056900    -0.12202018
H      4.02087767     0.03095799     1.67054166
H      1.18204535     1.01529036     1.74328356
H      0.76871913    -0.67468115     2.11066830
      17
Molecule       2027 -1616.20523076   CC1CC2(CC2)O1
C     -0.61619349     1.39332296     0.10978647
C      0.11106041     0.06842435     0.01480227
C      0.90176123    -0.24496660    -1.27876183
C      2.10062386    -0.32321147    -0.34283531
C      3.18487822    -1.34736056    -0.26125530
C      3.51258969     0.11918426    -0.52466262
O      1.33431701     0.05261155     0.80204338
H      0.02820300     2.21382784    -0.22056807
H     -1.51643432     1.38096522    -0.51479794
H     -0.91982290     1.58956980     1.14290812
H     -0.54647995    -0.75303227     0.32900169
H      0.63320442    -1.16897458    -1.79419365
H      0.93101958     0.57867496    -1.99698078
H      3.42008383    -1.73886879     0.72271162
H      3.29320996    -2.05956606    -1.07334727
H      3.84404695     0.41024411    -1.51655686
H      3.96079071     0.68128838     0.28782921
      17
Molecule       2028 -1616.32257503   CC1CC2(CO2)C1
C     -0.65892926     1.29524199    -0.10357853
C      0.20066128     0.04993270     0.04586391
C      1.48525225    -0.07378351    -0.83516797
C      2.20992789    -0.59280818     0.40687607
C      3.04042751    -1.78905163     0.55129899
O      3.59574462    -0.46883747     0.65879487
C      1.09437446    -0.08489524     1.32053892
H     -0.05613683     2.20341796     0.01040523
H     -1.13630337     1.33364207    -1.08906617
H     -1.45198119     1.32466343     0.65190104
H     -0.41582897    -0.84726926    -0.07054420
H      1.44670414    -0.71953783    -1.71591760
H      1.86805241     0.90866848    -1.13200309
H      3.01500127    -2.36036690     1.47895330
H      3.34334662    -2.35103491    -0.33187983
H      1.34681013     0.89385090     1.74266579
H      0.75022496    -0.73933729     2.12519494
      17
Molecule       2029 -1547.53686956   CN1CC2(CN2)C1
C     -0.03670755     1.50937823     0.06910476
N     -0.03324501     0.06535509     0.10333689
C     -1.26896747    -0.62732801     0.52562471
C     -0.39951179    -1.58525995     1.34534783
C     -0.76823990    -2.47846512     2.45669651
N     -0.27998319    -3.02589230     1.17043575
C      0.76480234    -0.61359634     1.15060129
H      0.96393531     1.87670318    -0.18196121
H     -0.72538900     1.86229303    -0.70611252
H     -0.33875495     1.97042309     1.03019118
H     -1.93224981    -0.00943769     1.15476679
H     -1.85925365    -1.05291854    -0.29627350
H     -0.09262657    -2.61947150     3.29665944
H     -1.82270589    -2.57762622     2.70518240
H     -1.05996044    -3.38050796     0.62120003
H      1.71168672    -1.04021435     0.80386175
H      0.94934379     0.01301440     2.03909773
      16
Molecule       2030 -1484.82733829   CN1CC2(CO2)C1
C     -0.02880869     1.50995971     0.05864061
N     -0.02142902     0.06593215     0.09880967
C     -1.26606578    -0.63136830     0.49607411
C     -0.41326407    -1.56196323     1.35922553
C     -0.75368230    -2.48775474     2.43307162
O     -0.32260161    -2.95579850     1.14431541
C      0.76120441    -0.60243638     1.16367416
H      0.97451315     1.88013193    -0.17667529
H     -0.70520640     1.85616095    -0.72983050
H     -0.34951215     1.97386772     1.01238978
H     -1.95505615    -0.00999820     1.09194313
H     -1.81829862    -1.09472206    -0.32853052
H     -0.05165942    -2.65529021     3.24936148
H     -1.79873215    -2.68022000     2.67403087
H      1.70700414    -1.04441107     0.83238608
H      0.94516329     0.03139159     2.04701408
      17
Molecule       2031 -1615.04810330   OC1CC2(CC2)C1
O      0.70986227     0.66117441    -0.78358886
C     -0.01606533    -0.21472834     0.03870493
C      0.11052271    -0.11337429     1.58742937
C     -1.39279232    -0.41186251     1.66102546
C     -2.00705685    -1.60344437     2.33744447
C     -2.34402773    -0.20079271     2.79678465
C     -1.55851328    -0.05290797     0.17840394
H      0.50947204     1.56194601    -0.50753642
H      0.23865224    -1.22044328    -0.30617504
H      0.80302591    -0.79398998     2.08986471
H      0.34202290     0.91484156     1.89369217
H     -2.76922863    -2.16205642     1.80283205
H     -1.37692108    -2.21249812     2.97834001
H     -1.94158911     0.13546734     3.74738673
H     -3.33334396     0.18593759     2.57236530
H     -1.85536689     0.99444810     0.03862081
H     -2.19776518    -0.68528126    -0.44344867
      16
Molecule       2032 -1491.50215651   OC1CC2(CN2)C1
O      0.65796381     0.75427266    -0.72688296
C     -0.03105515    -0.19431034     0.04367710
C      0.10340411    -0.17163647     1.59753481
C     -1.38938870    -0.51401431     1.65757309
C     -1.99917028    -1.66203205     2.36157768
N     -2.34051586    -0.27014212     2.73337571
C     -1.57755054    -0.09371810     0.19723289
H      0.38808376     1.63098118    -0.43315323
H      0.26230329    -1.16817602    -0.35681735
H      0.81989022    -0.85139598     2.06583372
H      0.29788758     0.84909088     1.95098129
H     -2.81036095    -2.21958694     1.90004162
H     -1.37376979    -2.24510081     3.03373084
H     -1.84632116    -0.00921716     3.58407557
H     -1.91550671     0.94716553     0.12553031
H     -2.20177922    -0.71415321    -0.44948773
      15
Molecule       2033 -1429.24192201   OC1CC2(CO2)C1
O      0.61240265     0.83872900    -0.66349739
C     -0.03598881    -0.17450155     0.05693272
C      0.09676021    -0.22119947     1.61088129
C     -1.38265003    -0.60767040     1.65071139
C     -2.02503103    -1.71514700     2.35842606
O     -2.26377184    -0.34710144     2.72527938
C     -1.58845839    -0.13941764     0.20919082
H      0.34671706     1.68773126    -0.29418586
H      0.29394384    -1.11357655    -0.39452942
H      0.83180716    -0.89799049     2.05165501
H      0.24707274     0.78450114     2.02081053
H     -2.87196239    -2.23050261     1.90647388
H     -1.45788833    -2.29912591     3.08262403
H     -1.96048351     0.89163047     0.18464630
H     -2.19270882    -0.75122383    -0.46400753
      19
Molecule       2034 -1800.13390371   CC1(C)CC2CC12
C     -0.08252535     1.56856145     0.05470406
C      0.03007411     0.04493439     0.03151251
C     -1.33809344    -0.59179557    -0.22030215
C      1.12977745    -0.57576169    -0.91160771
C      1.75325254    -1.28266607     0.29718536
C      2.19048313    -0.26918552     1.31534879
C      0.73365656    -0.62913052     1.23086308
H      0.88143450     2.04872378     0.24710572
H     -0.45460647     1.94673135    -0.90484984
H     -0.78042374     1.89786021     0.83347458
H     -1.74989746    -0.27172129    -1.18427602
H     -1.27069598    -1.68484613    -0.22696600
H     -2.05322778    -0.30618140     0.56039324
H      0.70264067    -1.25496258    -1.65349354
H      1.78330012     0.13621854    -1.42810294
H      2.12863934    -2.29871747     0.30544042
H      2.71037199    -0.66965645     2.18025122
H      2.55084750     0.70744708     1.00076714
H      0.20930725    -1.06226785     2.07617554
      18
Molecule       2035 -1674.93133192   CC1(C)CC2NC12
C     -0.03967238     1.54806488     0.08568329
C      0.01401999     0.02508255     0.02336911
C     -1.36335896    -0.58425078    -0.23347058
C      1.11510484    -0.60057728    -0.92707233
C      1.72696012    -1.29192190     0.29305674
N      2.12902812    -0.20457218     1.22139826
C      0.72482955    -0.67837456     1.20260416
H      0.94401233     1.95528249     0.33030276
H     -0.36038900     1.96755770    -0.87501845
H     -0.75225764     1.88545997     0.84794601
H     -1.76325707    -0.25236192    -1.19813578
H     -1.32101752    -1.67899852    -0.24551857
H     -2.07653522    -0.28545586     0.54392091
H      0.68732297    -1.29110148    -1.65789157
H      1.77694080     0.10713997    -1.43290286
H      2.20995580    -2.26038389     0.33881630
H      2.57996886    -0.64595448     2.02266980
H      0.25984125    -1.06941928     2.10122252
      17
Molecule       2036 -1613.11788417   CC1(C)CC2OC12
C     -0.03237127     1.54235387     0.08368229
C      0.00643853     0.01946061     0.01330219
C     -1.37477839    -0.58565110    -0.23042501
C      1.10724930    -0.60555599    -0.93883589
C      1.73406216    -1.27054158     0.29063464
O      2.09035843    -0.22339547     1.20429725
C      0.73446819    -0.67769641     1.18994855
H      0.95687369     1.93851096     0.32569711
H     -0.35078833     1.97025905    -0.87373236
H     -0.73760127     1.88401791     0.85039915
H     -1.78354808    -0.25116735    -1.19015957
H     -1.33761960    -1.68061870    -0.24497158
H     -2.07827423    -0.28536063     0.55475599
H      0.68423359    -1.31510694    -1.65459835
H      1.75943808     0.09836976    -1.46193531
H      2.29157249    -2.19718833     0.36377158
H      0.31761199    -1.03016564     2.12817159
      18
Molecule       2037 -1673.33055527   CC1(C)CN2CC12
C     -0.06391329     1.57404888     0.03205678
C      0.02704620     0.04929722     0.02465122
C     -1.34774483    -0.57683368    -0.22080387
C      1.12782530    -0.61461479    -0.86078445
N      1.69674840    -1.38807031     0.30141339
C      2.18979675    -0.36463261     1.24000637
C      0.73906512    -0.62722850     1.20678269
H      0.90619106     2.04358636     0.21874135
H     -0.43190203     1.94435234    -0.93196970
H     -0.75833458     1.92120706     0.80583142
H     -1.75270339    -0.26164468    -1.18893405
H     -1.29155931    -1.67002004    -0.21619179
H     -2.06117532    -0.27300283     0.55409211
H      0.73657704    -1.29661746    -1.61920727
H      1.85460689     0.05951021    -1.32829312
H      2.75341481    -0.78529175     2.06763785
H      2.59805491     0.56273037     0.84351423
H      0.22596083    -1.12317823     2.02691807
      17
Molecule       2038 -1612.33977243   CC1(C)OC2CC12
C     -0.05312590     1.55952136     0.03714846
C      0.03564083     0.04267155     0.08683746
C     -1.29334842    -0.62205152    -0.24838076
O      1.07368114    -0.47384120    -0.82353933
C      1.66623396    -1.20850691     0.24642350
C      2.21415468    -0.29353324     1.29394715
C      0.73582616    -0.62818866     1.28092534
H      0.89877991     2.02758605     0.29687079
H     -0.32878627     1.88722146    -0.97064344
H     -0.81807129     1.92001618     0.73294680
H     -1.62531216    -0.32097875    -1.24664841
H     -1.19403957    -1.71061731    -0.23050550
H     -2.06475651    -0.33136788     0.47361365
H      2.00666364    -2.21780809     0.04537161
H      2.76983467    -0.77561203     2.09292685
H      2.57762674     0.69035340     1.01315341
H      0.22710292    -1.09421002     2.11475399
      17
Molecule       2039 -1615.17046764   CC1(O)CC2CC12
C     -0.10287913     1.57411883     0.03077689
C      0.05064745     0.05893039     0.01823226
O     -1.21355806    -0.56807398    -0.15938536
C      1.14702550    -0.57589501    -0.91870152
C      1.74454058    -1.29027275     0.30001873
C      2.17496842    -0.27831237     1.32108627
C      0.71643633    -0.62891395     1.21726460
H      0.84810419     2.07948857     0.22045311
H     -0.47526711     1.93214983    -0.93795438
H     -0.81826791     1.87482675     0.80249506
H     -1.60348448    -0.21680691    -0.96749668
H      0.67572311    -1.25363386    -1.63330903
H      1.81736060     0.10876808    -1.45068918
H      2.10784961    -2.31017763     0.31398419
H      2.67576319    -0.67826758     2.19713264
H      2.54551873     0.69661238     1.01209334
H      0.15539639    -1.04848467     2.04333313
      16
Molecule       2040 -1489.71563705   CC1(O)CC2NC12
C     -0.05659527     1.56131133     0.06395215
C      0.02793043     0.04538725     0.01150130
O     -1.24634473    -0.55237313    -0.16741492
C      1.12250812    -0.59961940    -0.93408233
C      1.71078752    -1.29601711     0.29603144
N      2.10669502    -0.20936851     1.22697041
C      0.70059710    -0.67737371     1.19117518
H      0.91865276     1.98600710     0.31160823
H     -0.37054985     1.96678564    -0.90648475
H     -0.78655550     1.87507512     0.81706058
H     -1.64283827    -0.16639565    -0.95593141
H      0.64675947    -1.29040665    -1.63301227
H      1.79957992     0.07803047    -1.46085316
H      2.18321272    -2.26884060     0.34969863
H      2.54199575    -0.64862588     2.03769139
H      0.20088841    -1.05950176     2.07288977
      15
Molecule       2041 -1427.42528210   CC1(O)CC2OC12
C     -0.05200539     1.55628443     0.05980252
C      0.01721853     0.04020422    -0.00059399
O     -1.25670389    -0.55428294    -0.16893181
C      1.11451335    -0.60518936    -0.94498723
C      1.71448769    -1.27346161     0.29640960
O      2.06094511    -0.22254681     1.21197001
C      0.70633932    -0.67620521     1.18128664
H      0.92755318     1.96925682     0.31177328
H     -0.35719228     1.97133297    -0.90904584
H     -0.77932181     1.87471086     0.81323177
H     -1.66653599    -0.16353109    -0.94808712
H      0.64564497    -1.31422734    -1.63093608
H      1.78426862     0.06812330    -1.48618757
H      2.26527171    -2.20258264     0.38198341
H      0.25487114    -1.02165797     2.10430615
      16
Molecule       2042 -1487.53880670   CC1(O)CN2CC12
C     -0.07491270     1.58384790     0.01184319
C      0.04588874     0.06608216     0.01597325
O     -1.22875801    -0.53912883    -0.14371514
C      1.13561644    -0.62118667    -0.86638193
N      1.68857177    -1.39058144     0.30678381
C      2.17349251    -0.36590262     1.24638433
C      0.72283649    -0.62755547     1.19818221
H      0.88527216     2.07193376     0.19910344
H     -0.43748630     1.93676420    -0.96231462
H     -0.78739344     1.90721067     0.77685344
H     -1.62304643    -0.19119685    -0.95099557
H      0.69529677    -1.30670178    -1.59282888
H      1.87559658     0.02074201    -1.35809994
H      2.72652941    -0.78433654     2.08198918
H      2.58507664     0.56280213     0.85578267
H      0.17310926    -1.11260407     1.99810053
      19
Molecule       2043 -1781.32305236   CC1(C)C2CC1C2
C     -0.13268616     1.53229885     0.04177814
C     -0.01063054     0.00351277     0.00527465
C     -1.42676312    -0.54764474    -0.20498574
C      1.18052648    -0.64139553    -0.80532001
C      2.15576395    -0.12243793     0.29340997
C      0.92913291    -0.70593706     1.05662803
C      1.04026477    -1.91536411     0.08064306
H      0.80790806     2.06309879     0.18693694
H     -0.57309133     1.89637320    -0.89380298
H     -0.80815340     1.83598788     0.85007222
H     -1.84851239    -0.15389338    -1.13713788
H     -1.49259190    -1.63440236    -0.25148310
H     -2.08391153    -0.21424619     0.60669303
H      1.33089238    -0.60658380    -1.88695584
H      3.08616793    -0.68599516     0.39948934
H      2.35113177     0.94626301     0.35684163
H      0.78727661    -0.74615737     2.13922567
H      0.17192699    -2.55634243    -0.05882144
H      1.94589207    -2.51874275     0.18200722
      17
Molecule       2044 -1590.42965181   CC1(C)C2CC1O2
C     -0.14704249     1.57603134     0.00521407
C     -0.01262094     0.05424387     0.01036696
C     -1.37517081    -0.59605855    -0.21956983
C      1.20173224    -0.63736464    -0.70460487
C      2.18006652    -0.10187534     0.36719204
C      0.91321598    -0.65680947     1.05983265
O      0.99778280    -1.82834083     0.15483248
H      0.78969278     2.11194475     0.16349576
H     -0.56368972     1.91201303    -0.95105698
H     -0.84648719     1.89292354     0.78706901
H     -1.79700592    -0.27277375    -1.17823116
H     -1.29832936    -1.68282372    -0.21874354
H     -2.08159149    -0.29155778     0.56128853
H      1.36814811    -0.81378359    -1.76897870
H      3.06436893    -0.72402388     0.50492905
H      2.40774742     0.96255531     0.41616781
H      0.73258604    -0.85660982     2.11773796
      17
Molecule       2045 -1600.55702713   CC1(O)C2CC1C2
C     -0.14451371     1.55408033    -0.03602863
C      0.01408638     0.03839213    -0.01107908
O     -1.26676837    -0.55204887    -0.16337849
C      1.20810018    -0.65523667    -0.76709118
C      2.13963464    -0.14879982     0.37239466
C      0.85950679    -0.67017631     1.08914049
C      0.94467710    -1.90182493     0.13210696
H      0.78759863     2.10057124     0.10866271
H     -0.55811047     1.87047802    -1.00275409
H     -0.85072956     1.86211995     0.74121687
H     -1.69779745    -0.13458166    -0.91582813
H      1.41046541    -0.64161819    -1.84043806
H      3.03770475    -0.74792667     0.53830479
H      2.37233570     0.91494437     0.42655475
H      0.65552690    -0.67659337     2.16141388
H      0.02592594    -2.45548654    -0.04402235
H      1.80269885    -2.56019696     0.28780547
      15
Molecule       2046 -1410.46872123   CC1(O)C2CC1O2
C     -0.15621198     1.64523234     0.03486624
C     -0.01171141     0.13807721     0.02212471
O     -1.28234534    -0.40398992    -0.16874851
C      1.14831010    -0.59658094    -0.74303072
C      2.16943268    -0.15214597     0.32281827
C      0.89655491    -0.63605742     1.04512376
O      0.85619004    -1.79230222     0.10170506
H      0.78971230     2.16738350     0.17941685
H     -0.59594077     1.97506040    -0.91099819
H     -0.84207324     1.93687938     0.83567785
H     -1.14052071    -1.36286438    -0.16978954
H      1.28249423    -0.76862220    -1.81194515
H      3.01721093    -0.82847654     0.42725406
H      2.45800915     0.89715057     0.38662057
H      0.73152661    -0.85495541     2.10107874
      19
Molecule       2047 -1799.25852800   CC1(C)C2CCC12
C     -0.03559842     1.53332686     0.05551436
C      0.06035410     0.01870868     0.04645172
C     -1.17932236    -0.64902122    -0.52993715
C      1.33932414    -0.72727433    -0.25130459
C      2.58078349    -0.02514834     0.31382279
C      1.94370836    -0.07410062     1.74065004
C      0.71213042    -0.77547102     1.15342237
H      0.85203390     2.01665369     0.46904400
H     -0.17513250     1.91692882    -0.96222790
H     -0.89626383     1.86158641     0.65042442
H     -1.35177738    -0.33182865    -1.56510848
H     -1.08682482    -1.73987673    -0.52622437
H     -2.07252003    -0.38744609     0.04946673
H      1.36368837    -1.50205888    -1.01008697
H      3.47716794    -0.64585866     0.24749681
H      2.81831421     0.96102012    -0.09820387
H      2.50888603    -0.72029314     2.41607256
H      1.77073413     0.88051047     2.24811200
H      0.18376927    -1.59272538     1.63255294
      17
Molecule       2048 -1607.40566547   CC1(C)C2COC12
C     -0.01045103     1.53798651    -0.02980343
C      0.03700403     0.02439376    -0.04356062
C     -1.17546715    -0.66159391     0.56172685
C      0.65332227    -0.76862000    -1.19310771
C      1.92640584    -0.09692458    -1.69258939
O      2.45495730     0.00340344    -0.34157151
C      1.32770373    -0.71820845     0.16370643
H      0.95676287     1.96892083    -0.29586632
H     -0.76793667     1.91909990    -0.72417491
H     -0.26687620     1.90060513     0.97215575
H     -2.08398581    -0.42511746    -0.00405389
H     -1.06356185    -1.75122784     0.56639309
H     -1.33229075    -0.33608352     1.59611661
H      0.13013521    -1.57509201    -1.69056024
H      2.55722407    -0.75812005    -2.29754120
H      1.84022046     0.87989479    -2.18300589
H      1.51048729    -1.46517515     0.92955657
      17
Molecule       2049 -1612.37052039   CC1(O)C2CCC12
C     -0.04522827     1.56306369     0.02207381
C      0.06948981     0.05593046     0.05217573
O     -1.09818547    -0.59288150    -0.40411809
C      1.32487069    -0.72794325    -0.24981833
C      2.58198019    -0.05921639     0.31721569
C      1.93298924    -0.07627225     1.74217042
C      0.68715115    -0.74835350     1.15658450
H      0.84092089     2.06085636     0.42165325
H     -0.18385321     1.91703551    -1.00744920
H     -0.91297521     1.88445945     0.60694079
H     -1.18118737    -0.41321332    -1.34727469
H      1.30390802    -1.50123832    -1.00930095
H      3.46103681    -0.70526883     0.26312991
H      2.85077500     0.91675117    -0.10029854
H      2.47505077    -0.73075321     2.42793465
H      1.78396029     0.88846991     2.23774255
H      0.10728046    -1.53404455     1.62535124
      15
Molecule       2050 -1419.74958628   CC1(O)C2COC12
C     -0.02107423     1.57141732    -0.00461196
C      0.03802746     0.06539684    -0.05955238
O     -1.11140041    -0.59776050     0.40769544
C      0.63000367    -0.74111227    -1.19821317
C      1.92162630    -0.10413242    -1.68846510
O      2.45091323    -0.03096273    -0.33299838
C      1.30269704    -0.72302119     0.16378976
H      0.93861183     2.01333446    -0.28015095
H     -0.80080039     1.95802811    -0.66833413
H     -0.25154466     1.90136483     1.01602252
H     -1.19606459    -0.40814480     1.34905579
H      0.05809373    -1.51598054    -1.68947349
H      2.53355887    -0.77787363    -2.29848689
H      1.86549233     0.87955130    -2.16892551
H      1.43883879    -1.47928346     0.92943693
      14
Molecule       2051 -1401.70555149   N=C1CC=CCO1
N     -0.12739960     1.29231652    -0.34503529
C     -0.01503270     0.09235523     0.04453165
C     -1.21139338    -0.83449770     0.00398062
C     -1.10788181    -1.99495929     0.94966318
C      0.07283444    -2.40726986     1.39311679
C      1.33930783    -1.72247025     0.98759974
O      1.17472305    -0.38636694     0.50077816
H      0.77131495     1.77224103    -0.26332903
H     -2.09885374    -0.22566679     0.19233044
H     -1.32309158    -1.20433909    -1.02631544
H     -2.02504945    -2.49943500     1.23756181
H      0.17560114    -3.26404085     2.05182016
H      2.02622560    -1.64119156     1.83797966
H      1.86294291    -2.30630582     0.21467606
      14
Molecule       2052 -1421.92892666   O=C1CC=CCN1
O      0.00211222    -0.05011354     0.26716727
C     -0.02458771     1.15398555     0.09006306
C     -1.33699494     1.89799489    -0.12132438
C     -1.21739086     3.37855738    -0.32644184
C     -0.05326322     4.01798859    -0.32674596
C      1.26148150     3.33208206    -0.12357445
N      1.11799514     1.90076852     0.07088270
H     -1.83949957     1.42059843    -0.97258016
H     -1.97446462     1.66909305     0.74258090
H     -2.14093006     3.93089310    -0.47969076
H     -0.00311544     5.09183565    -0.47827792
H      1.91387081     3.52777603    -0.98947981
H      1.77671482     3.77699376     0.74261065
H      1.95606072     1.35665403     0.21709278
      13
Molecule       2053 -1351.40188242   O=C1CC=CCO1
O      0.03964478     0.16878681     0.76434870
C      0.00042600     1.20132288     0.15332420
C     -1.30259602     1.95512213    -0.06901831
C     -1.19395947     3.22767727    -0.84958038
C     -0.02951611     3.66055859    -1.31304416
C      1.24890978     2.92275042    -1.09608846
O      1.15089283     1.70447856    -0.34974868
H     -1.99212927     1.24927017    -0.54959496
H     -1.73325828     2.13167661     0.92496420
H     -2.10771681     3.78822958    -1.02453140
H      0.05346990     4.58333364    -1.87971607
H      1.71082022     2.66271186    -2.05842273
H      1.97309625     3.55611037    -0.56555553
      15
Molecule       2054 -1528.75739368   O=C1CCC=CC1
O      0.01725592    -0.08031353    -0.04609822
C     -0.01125949     1.12330326     0.05622395
C     -1.30315788     1.91875841     0.12134551
C     -1.32169123     2.86816385     1.33633658
C     -0.02523307     3.62145990     1.47801513
C      1.11824380     3.22546040     0.92121711
C      1.26317489     1.96054353     0.11380140
H     -1.35907192     2.52530848    -0.79325440
H     -2.14709008     1.22568045     0.12406324
H     -2.15875242     3.56944459     1.24114437
H     -1.52061452     2.29588808     2.25383766
H     -0.04493968     4.52944207     2.07531451
H      2.02128093     3.81521764     1.05825271
H      2.06844035     1.32480214     0.49883837
H      1.54978585     2.20113297    -0.92230117
      14
Molecule       2055 -1425.76049948   O=C1CCC=CN1
O      0.02494459    -0.07430765     0.02151930
C     -0.02346865     1.13797178     0.03578390
C     -1.31719719     1.94343819     0.07230273
C     -1.19741197     3.28395156     0.81796620
C      0.06057669     4.00730123     0.41235529
C      1.12912836     3.31004290     0.02428079
N      1.11650536     1.91170469    -0.04833979
H     -1.58324549     2.13475083    -0.97647739
H     -2.09436497     1.30109676     0.48993185
H     -2.08396430     3.89420475     0.61784281
H     -1.19191260     3.10855842     1.90451476
H      0.11141935     5.08762643     0.46253511
H      2.07141563     3.76850684    -0.25195041
H      1.97873217     1.40190285    -0.16634571
      12
Molecule       2056 -1242.04392473   O=C1CCN=CO1
O     -0.00916181    -0.06410100    -0.18614186
C     -0.06750067     1.10218851     0.05749951
C     -1.30827350     1.96150945     0.09993618
C     -1.21179765     3.00638444     1.21931292
N      0.05647211     3.72569077     1.19078163
C      1.05123241     3.10140910     0.74158201
O      1.10793926     1.79485042     0.29558912
H     -1.37885880     2.47442164    -0.86829468
H     -2.17824367     1.30995378     0.19612974
H     -2.02720076     3.72970239     1.13444303
H     -1.31701585     2.53135226     2.20428940
H      2.04043836     3.54684290     0.68584241
      12
Molecule       2057 -1225.06351850   O=C1COC=NC1
O     -0.00495152     0.01153868    -0.38221713
C     -0.00717830     1.14863091     0.02009425
C     -1.32517409     1.85846566     0.30399670
O     -1.23690038     3.02393398     1.12784796
C     -0.03839066     3.64909348     1.21354723
N      1.10323272     3.27670547     0.82641567
C      1.25687198     1.96550231     0.21901397
H     -1.76250704     2.14424639    -0.66339774
H     -2.01263831     1.16097372     0.78813123
H     -0.16704573     4.60538019     1.71635402
H      1.95182545     1.36611401     0.82092700
H      1.74590872     2.07103932    -0.75925874
      12
Molecule       2058 -1243.00840678   O=C1NC=CCO1
O      0.00244360    -0.02318721     0.20303640
C     -0.01405571     1.16405995     0.01189168
N     -1.18872038     1.89666677    -0.07887154
C     -1.21563702     3.28993850    -0.00931011
C     -0.10786966     3.98546770    -0.25172643
C      1.11784998     3.21609955    -0.63841836
O      1.12612719     1.88090169    -0.08448307
H     -2.01567309     1.36052711     0.12652372
H     -2.16945955     3.72807719     0.25761009
H     -0.07894278     5.06424191    -0.19022415
H      1.21645618     3.12972391    -1.73147027
H      2.03275000     3.68089787    -0.26221432
      13
Molecule       2059 -1312.72596381   O=C1NCC=CN1
O     -0.01380853    -0.05982556     0.00594773
C     -0.00462610     1.15690708     0.01513834
N     -1.13600218     1.92326923    -0.07606564
C     -1.24547994     3.37292577     0.06855509
C      0.11145978     4.01094382    -0.02182107
C      1.21861504     3.26986382     0.00155055
N      1.17637942     1.88401166     0.09732998
H     -1.98078248     1.37486496    -0.08585232
H     -1.90517873     3.76217109    -0.72076945
H     -1.73125472     3.63300488     1.02530521
H      0.17133407     5.08892985    -0.08593558
H      2.21301788     3.69765882    -0.04679116
H      2.01475717     1.33003843     0.06484968
      15
Molecule       2060 -1532.54504084   O=C1CCCC=C1
O      0.02180283    -0.04613807     0.12014319
C     -0.00995967     1.16212935    -0.00198302
C     -1.32137350     1.93954226    -0.06292854
C     -1.20728171     3.20316409    -0.92469794
C     -0.04925716     4.09218022    -0.45237297
C      1.20964084     3.30116842    -0.23019379
C      1.22679117     1.97339253    -0.05231498
H     -2.10497568     1.26349687    -0.41409134
H     -1.57796211     2.21646447     0.97040461
H     -1.02596043     2.91156737    -1.96655431
H     -2.14830759     3.76220836    -0.91179774
H      0.14195254     4.89491305    -1.17407490
H     -0.31695206     4.60195498     0.48655948
H      2.14577523     3.85595420    -0.21459981
H      2.15363647     1.42492241     0.08498706
      14
Molecule       2061 -1416.15332951   O=C1CCNC=C1
O     -0.02383007    -0.09188597     0.09176980
C     -0.00923938     1.12531123     0.04123103
C     -1.31421773     1.93479513    -0.01776943
C     -1.16649442     3.31673652     0.61870887
N     -0.00962895     3.99952833     0.04647875
C      1.14349709     3.28329965    -0.08838359
C      1.20282492     1.92769752    -0.05203829
H     -1.58217952     2.04202565    -1.07757280
H     -2.10877565     1.36373644     0.46710390
H     -2.05795842     3.92730690     0.45006405
H     -1.03521183     3.20441810     1.70761980
H      0.08793519     4.97938933     0.25796715
H      2.03686698     3.88076040    -0.24830721
H      2.15056479     1.41681931    -0.16225131
      14
Molecule       2062 -1403.89681456   O=C1CNCC=C1
O      0.01899339    -0.05162160     0.08562488
C     -0.00129480     1.15687016    -0.03330051
C     -1.30909258     1.95282417    -0.07794980
N     -1.23507495     3.19971317    -0.84070768
C     -0.11966338     4.04209357    -0.41612199
C      1.17961134     3.30486382    -0.21326264
C      1.23193014     1.97244257    -0.08578381
H     -2.09829888     1.31167689    -0.47854275
H     -1.58732724     2.19111339     0.95976262
H     -1.10761830     2.96991668    -1.82188391
H      0.01538055     4.84359682    -1.15117989
H     -0.39116974     4.54859733     0.52495893
H      2.08938116     3.90103173    -0.16285232
H      2.16777879     1.43499172     0.03350033
      13
Molecule       2063 -1337.38771345   O=C1COCC=C1
O     -0.00860336    -0.02955698     0.13438490
C     -0.00544405     1.17170124    -0.03528727
C     -1.30460203     1.97733700    -0.08228223
O     -1.19099890     3.16828771    -0.83795222
C     -0.15659423     4.01734677    -0.39547185
C      1.15584866     3.30802161    -0.23051846
C      1.22805348     1.97628375    -0.12151721
H     -2.08658694     1.37195249    -0.54482412
H     -1.61033727     2.18954207     0.95878627
H     -0.06728946     4.81048905    -1.14598632
H     -0.42607326     4.51286692     0.55809614
H      2.04961471     3.92697009    -0.19786198
H      2.16858455     1.44313377    -0.02791934
      14
Molecule       2064 -1422.78108452   O=C1NCCC=C1
O     -0.00778570    -0.03593278    -0.22995106
C     -0.01094862     1.16736496    -0.03436642
N     -1.16899358     1.87427116     0.19946731
C     -1.22852774     3.32467494     0.06761652
C     -0.03295741     3.96688123     0.77566019
C      1.24152588     3.25048045     0.41821544
C      1.23659660     1.97390110     0.02740116
H     -2.00964929     1.34330506     0.02310548
H     -1.22452775     3.62759323    -0.99164610
H     -2.16741925     3.67728849     0.50386960
H      0.02737610     5.02587441     0.50370923
H     -0.17197483     3.93341190     1.86602991
H      2.17829272     3.79284456     0.51892673
H      2.14210195     1.42902095    -0.21278642
      13
Molecule       2065 -1354.46538365   O=C1OCCC=C1
O      0.00799111     0.01214063     0.27969266
C      0.00248962     1.17645308    -0.02536255
O     -1.18415655     1.82060350    -0.19701711
C     -1.17555895     3.10423584    -0.83848696
C     -0.12140647     4.04056378    -0.25941891
C      1.19689891     3.32327061    -0.20990985
C      1.23480753     1.98989144    -0.15568740
H     -0.99249802     2.96032482    -1.91148406
H     -2.18640456     3.49735358    -0.71235848
H     -0.05680379     4.94141522    -0.87989419
H     -0.40476513     4.37634941     0.74801569
H      2.11343920     3.90696336    -0.20111685
H      2.15793588     1.42502744    -0.10697491
      16
Molecule       2066 -1535.92606186   N=C1CCCCO1
N     -0.07198403     1.32382129    -0.16073867
C     -0.02176353     0.07600052     0.04752999
C     -1.27850802    -0.76389869     0.09392432
C     -1.19343786    -1.92763388     1.08921967
C      0.10772179    -2.69583105     0.84677131
C      1.28675965    -1.74041492     0.97134289
O      1.17560998    -0.58424805     0.12595520
H      0.87672167     1.70454403    -0.19700218
H     -2.11870839    -0.09811975     0.29613728
H     -1.42675290    -1.17293288    -0.91520649
H     -1.20703280    -1.54334096     2.11739929
H     -2.06558850    -2.57971805     0.98221005
H      0.23535969    -3.51154747     1.56668434
H      0.09881056    -3.14183903    -0.15548533
H      1.38580139    -1.40079914     2.01280181
H      2.22790447    -2.21471549     0.68226379
      14
Molecule       2067 -1347.70522414   N=C1CCOCO1
N     -0.06031255     1.31409033    -0.14827532
C     -0.01837815     0.06455583     0.03728333
C     -1.27025135    -0.78115511     0.08958093
C     -1.09883835    -1.97589595     1.02895020
O      0.11629198    -2.64678888     0.71151354
C      1.19746435    -1.80353314     0.91228103
O      1.16552231    -0.62451182     0.09953737
H      0.88908855     1.69185711    -0.19125123
H     -2.11394136    -0.14907118     0.37148792
H     -1.45375416    -1.16043061    -0.92289208
H     -1.08057118    -1.64946768     2.08116519
H     -1.90392719    -2.70337315     0.90827583
H      1.25566330    -1.48657371     1.96772489
H      2.10245111    -2.34047918     0.62504203
      15
Molecule       2068 -1407.78423572   N=C1CNCCO1
N     -0.07200839     1.31499406    -0.19752743
C     -0.01139440     0.07574559     0.04949093
C     -1.27008816    -0.77194980     0.11251759
N     -1.20821340    -1.92934753     1.00519304
C      0.03257202    -2.66582922     0.77790972
C      1.25927516    -1.77859306     0.94818650
O      1.18536240    -0.57648186     0.16355630
H      0.87120599     1.70769140    -0.25119880
H     -2.10572335    -0.12487691     0.38196127
H     -1.46380771    -1.14202358    -0.90436957
H     -1.24057868    -1.61336926     1.97105872
H      0.09379845    -3.51338487     1.46875835
H      0.00437864    -3.07182001    -0.24136857
H      1.37306086    -1.49603887     2.00541296
H      2.17766317    -2.28132222     0.63060894
      14
Molecule       2069 -1342.03693111   N=C1COCCO1
N     -0.09003239     1.29309594    -0.23226980
C     -0.00700816     0.06905988     0.07068828
C     -1.26212960    -0.78126746     0.14802144
O     -1.15535663    -1.89212376     1.01833148
C      0.00298606    -2.64440198     0.71601406
C      1.23099977    -1.79235133     0.97162212
O      1.19077828    -0.56412958     0.22691872
H      0.84344671     1.70389886    -0.30587634
H     -2.08597457    -0.15949173     0.49777739
H     -1.49813123    -1.12172406    -0.87509995
H      0.00483772    -3.52027455     1.37098329
H     -0.01743262    -2.98830405    -0.33152893
H      1.29856332    -1.55278950     2.04032639
H      2.14872406    -2.30133457     0.66443338
      14
Molecule       2070 -1349.66368119   N=C1OCCCO1
N     -0.07276046     1.28387523     0.32831885
C     -0.00950445     0.08627213    -0.06465213
O      1.17546944    -0.56024224    -0.25386666
C      1.24846407    -1.78697327    -0.99129944
C      0.03383901    -2.65843136    -0.72801733
C     -1.19094556    -1.80209094    -0.99560930
O     -1.15931619    -0.60571671    -0.21466062
H      0.86987471     1.65004226     0.44476565
H      1.32823239    -1.55339490    -2.06249374
H      2.18144513    -2.25995034    -0.67639713
H      0.04279052    -3.53446738    -1.38405791
H      0.03107660    -3.00531898     0.31049447
H     -1.25213902    -1.53811874    -2.06129109
H     -2.12093491    -2.30150212    -0.71622037
      17
Molecule       2071 -1662.18661461   O=C1CCCCC1
O      0.00287153    -0.07408424    -0.00660461
C     -0.01377062     1.13499171    -0.00598138
C     -1.30864081     1.93815829     0.01134887
C     -1.31940493     3.02988014    -1.07855474
C     -0.06542203     3.91016550    -1.00520870
C      1.20989635     3.06471064    -1.11255988
C      1.25849264     1.97351149    -0.02316288
H     -2.14882499     1.24674701    -0.08775779
H     -1.38561260     2.41946257     0.99725228
H     -1.36870266     2.55097147    -2.06524946
H     -2.22548417     3.63737763    -0.98206105
H     -0.08648271     4.66166179    -1.80195382
H     -0.06024184     4.46190131    -0.05479580
H      1.24582060     2.58697400    -2.10039966
H      2.10117311     3.69695914    -1.04023210
H      1.34865352     2.45711994     0.96049248
H      2.11442810     1.30545891    -0.14506996
      16
Molecule       2072 -1554.58254588   O=C1CCCCN1
O      0.01079673    -0.08525535     0.08828499
C     -0.01687687     1.13079056     0.03625973
C     -1.32863531     1.91172759     0.04230020
C     -1.19502403     3.38387943     0.44801305
C     -0.03137106     4.02827191    -0.30910078
C      1.27400502     3.31317559     0.03592607
N      1.13071414     1.86798253    -0.09280055
H     -1.73302726     1.83952196    -0.97596454
H     -2.02056624     1.36368555     0.68625537
H     -2.13144992     3.91620120     0.25204868
H     -1.01186596     3.45915492     1.52793978
H     -0.21246263     3.96209652    -1.38914730
H      0.06730230     5.08949415    -0.06019655
H      2.08004206     3.64577877    -0.62783042
H      1.57447394     3.58004278     1.06150638
H      1.96900395     1.30502964    -0.06074778
      15
Molecule       2073 -1484.79408029   O=C1CCCCO1
O      0.00761438     0.00515468     0.41447125
C     -0.03070786     1.12922727    -0.00628706
C     -1.33318008     1.91249501    -0.12969448
C     -1.29331834     3.11657964    -1.07470072
C     -0.00754472     3.90138885    -0.81806333
C      1.18555778     2.98697910    -1.04917337
O      1.13448150     1.75696428    -0.30364080
H     -2.11152657     1.19288821    -0.39282479
H     -1.56214530     2.25127919     0.88975943
H     -1.31177525     2.77786179    -2.11843913
H     -2.18068835     3.74028125    -0.92988281
H      0.07939747     4.76620369    -1.48431462
H      0.00542158     4.27993647     0.21155064
H      1.26201241     2.72884584    -2.11401797
H      2.12503138     3.46021863    -0.75238887
      16
Molecule       2074 -1533.87222337   O=C1CCCNC1
O      0.00891172    -0.08294315    -0.04254762
C     -0.01941824     1.12596349    -0.03480135
C     -1.31605865     1.92637072    -0.02152866
C     -1.29091072     3.07772147    -1.04702909
C      0.00923964     3.88615082    -0.92448920
N      1.21946545     3.06907651    -1.02983605
C      1.25002618     1.98111581    -0.04425930
H     -2.15436767     1.24292010    -0.17763719
H     -1.41824843     2.35208060     0.98787258
H     -1.35942595     2.66286207    -2.06135089
H     -2.16577170     3.72484647    -0.91174917
H      0.05066500     4.66489312    -1.69312163
H      0.03674359     4.39834272     0.04773965
H      1.27449172     2.67026577    -1.96291036
H      1.37175832     2.42814624     0.95399019
H      2.11154591     1.33367530    -0.22461047
      15
Molecule       2075 -1467.86387481   O=C1CCCOC1
O      0.03419220    -0.06266818     0.12000487
C     -0.01815072     1.13458552    -0.02841771
C     -1.32545109     1.91240126    -0.08458303
C     -1.25820189     3.10429794    -1.05532720
C      0.04241146     3.87865891    -0.85095118
O      1.16675322     3.03776871    -1.05265231
C      1.24959874     1.99021291    -0.10438572
H     -2.13898598     1.21943527    -0.31251537
H     -1.49788659     2.28871424     0.93527312
H     -1.28882143     2.74431418    -2.08983494
H     -2.12109444     3.76432451    -0.91317478
H      0.13913673     4.69102184    -1.57636770
H      0.07244214     4.32153688     0.16040413
H      1.44161117     2.39274673     0.90865000
H      2.09195124     1.35464697    -0.38399619
      15
Molecule       2076 -1470.33688963   O=C1CCOCC1
O      0.00261702    -0.06707312    -0.02041908
C     -0.01386025     1.14096446    -0.00594405
C     -1.29728378     1.95856093     0.00711770
C     -1.22682236     3.08115362    -1.04717839
O     -0.06335564     3.86948001    -0.88901334
C      1.11676141     3.11349735    -1.07860116
C      1.24640586     1.99366455    -0.02699009
H     -2.15244390     1.29913233    -0.16081342
H     -1.40040222     2.42095022     0.99716917
H     -1.25583973     2.64221619    -2.05835537
H     -2.07927774     3.75843735    -0.94981073
H      1.13076340     2.67515525    -2.09035560
H      1.95250836     3.81407980    -1.00386708
H      1.36323225     2.45908672     0.96011327
H      2.11462460     1.35801893    -0.21803113
      13
Molecule       2077 -1296.25697779   O=C1CCOCO1
O      0.01747583    -0.00042485     0.37477878
C     -0.02689333     1.13716505    -0.00026259
C     -1.32225381     1.93180890    -0.11140928
C     -1.19641122     3.16924917    -0.99803850
O      0.00843568     3.84902161    -0.66835920
C      1.10112313     3.05641937    -0.96942132
O      1.12699277     1.80251230    -0.26681301
H     -2.10823011     1.25294562    -0.44991844
H     -1.57539815     2.23758054     0.91050868
H     -1.18899821     2.89201095    -2.06400667
H     -2.01574866     3.87187891    -0.83351864
H      1.14212546     2.82726089    -2.04672203
H      2.00090848     3.59012030    -0.66020548
      15
Molecule       2078 -1426.79840014   O=C1CNCCN1
O     -0.00855483    -0.07238785     0.06222539
C     -0.01785483     1.14407629     0.04015626
C     -1.32761086     1.93060025     0.04188638
N     -1.15479983     3.32252530     0.44734805
C     -0.10727553     3.96906473    -0.33155498
C      1.22278858     3.33290430     0.05715809
N      1.12607283     1.88401609    -0.05675942
H     -1.74846413     1.81601609    -0.97519901
H     -2.00417873     1.41777066     0.72957861
H     -2.03201358     3.82146246     0.35321544
H     -0.25363650     3.87069986    -1.42395210
H     -0.08072797     5.03593850    -0.09198880
H      2.01992237     3.69160228    -0.60352500
H      1.47541059     3.62715186     1.08519022
H      1.97311835     1.33568427    -0.01204502
      14
Molecule       2079 -1356.68864970   O=C1CNCCO1
O      0.01413464     0.04355517     0.48735145
C     -0.01958629     1.14534430     0.01159878
C     -1.32835547     1.92427706    -0.14825439
N     -1.30633995     3.12541070    -0.97741732
C     -0.07195813     3.86854109    -0.74561451
C      1.15613025     3.01678886    -1.03058821
O      1.13933793     1.75641310    -0.33353954
H     -2.08114246     1.22213958    -0.51289441
H     -1.63300002     2.19734936     0.87204147
H     -1.36157652     2.86348759    -1.95739444
H     -0.05091766     4.76327202    -1.37635848
H     -0.06452556     4.20410271     0.29929296
H      1.22773835     2.80480618    -2.10614630
H      2.08210057     3.51218063    -0.72207847
      14
Molecule       2080 -1361.10945391   O=C1COCCN1
O     -0.02126947    -0.06172805    -0.01518473
C     -0.00912710     1.15395422     0.01212947
C     -1.31140558     1.95610000     0.05410148
O     -1.17391254     3.32159510     0.40098616
C     -0.13251969     3.93725465    -0.32910659
C      1.20954653     3.33946161     0.07612790
N      1.13780869     1.89047756    -0.04452296
H     -1.79207515     1.84429821    -0.93215093
H     -1.96474856     1.49325830     0.79631896
H     -0.29016921     3.81317866    -1.41317543
H     -0.16180573     5.00416902    -0.09401000
H      2.00318243     3.72294377    -0.57561922
H      1.44613576     3.63869277     1.10680616
H      1.98912521     1.34754542    -0.02027691
      13
Molecule       2081 -1291.08504475   O=C1COCCO1
O     -0.01013856     0.07303960     0.49345917
C     -0.02228925     1.16434549    -0.00437452
C     -1.32500721     1.94514531    -0.17715550
O     -1.25664607     3.10458502    -0.97986255
C     -0.09370911     3.85073342    -0.68145344
C      1.12470481     3.02818810    -1.04644320
O      1.13577112     1.75776256    -0.36857623
H     -2.05846321     1.27183337    -0.62540056
H     -1.67409862     2.18660396     0.84083497
H     -0.12878127     4.76400417    -1.28166945
H     -0.06805892     4.13346206     0.38382755
H      1.13938394     2.84093852    -2.12613201
H      2.05412797     3.52952296    -0.76201558
      13
Molecule       2082 -1277.57100083   O=C1COCOC1
O      0.00550586    -0.00392792     0.26322873
C     -0.01452963     1.16459966    -0.03377256
C     -1.32063228     1.94659240    -0.16304302
O     -1.21601690     3.10109762    -0.97877351
C     -0.06019076     3.84124002    -0.69503472
O      1.10757816     3.13304487    -1.00972601
C      1.26562556     1.98224959    -0.19736315
H     -2.08997884     1.29819216    -0.58733937
H     -1.63480360     2.21729456     0.86167376
H     -0.08086976     4.72297734    -1.33690872
H     -0.05011467     4.14181660     0.37108954
H      1.59922815     2.26200537     0.81874488
H      2.04107393     1.35514513    -0.64206699
      15
Molecule       2083 -1441.69045486   O=C1NCCCN1
O      0.00101801    -0.06493295    -0.13984401
C     -0.01342957     1.14468998     0.01430757
N     -1.18700635     1.85590169     0.15518562
C     -1.29077569     3.30390745     0.08053908
C     -0.04227438     3.93046873     0.70013728
C      1.20601885     3.33802554     0.04743255
N      1.14366334     1.88772828     0.12363769
H     -2.00313656     1.29686934    -0.03431077
H     -1.40234580     3.65271604    -0.95922036
H     -2.18728465     3.62250741     0.62293760
H     -0.05887655     5.01532980     0.56313818
H     -0.02520722     3.72189491     1.77489650
H      1.28067505     3.68976199    -0.99463924
H      2.10749999     3.68088584     0.56630185
H      1.96933982     1.35110550    -0.08798936
      14
Molecule       2084 -1373.47452799   O=C1NCCCO1
O      0.01288033    -0.05184894     0.07558574
C     -0.01896399     1.15146654     0.00571687
N     -1.18489594     1.87198652    -0.00784894
C     -1.34039765     3.31799328     0.00793871
C     -0.01675710     3.95323598     0.42173792
C      1.10071179     3.26212473    -0.34339629
O      1.14076573     1.86190158    -0.04652582
H     -2.00446805     1.28784591     0.01829794
H     -1.63698065     3.68785719    -0.98491237
H     -2.14018816     3.58994190     0.70567585
H     -0.02352907     5.02526566     0.20478408
H      0.14968134     3.82433027     1.49645051
H      0.97257216     3.40041154    -1.42619869
H      2.08594206     3.64452866    -0.06736609
      13
Molecule       2085 -1303.30767419   O=C1OCCCO1
O      0.00788144     0.07949531     0.51621024
C     -0.01405064     1.14907524    -0.01339975
O     -1.19025126     1.75594372    -0.28855914
C     -1.27214805     3.00843695    -0.98561970
C     -0.06086446     3.87373504    -0.69679512
C      1.16567902     3.04218377    -1.01849247
O      1.13708425     1.78778910    -0.32059851
H     -1.35707166     2.80454465    -2.06105686
H     -2.20587894     3.46608333    -0.65115835
H     -0.08164410     4.77897207    -1.31118499
H     -0.05088183     4.17497364     0.35601008
H      1.22745727     2.84078058    -2.09597112
H      2.09501752     3.52543302    -0.70870700
      19
Molecule       2086 -1833.62408407   CC1=CCCCC1
C     -0.01592573     1.53670733     0.04904343
C     -0.01303220     0.03376808    -0.02618067
C     -0.04182495    -0.62290986    -1.18913822
C     -0.00499271    -2.12351164    -1.32564955
C      0.41049607    -2.81548451    -0.01988621
C     -0.31246381    -2.18682152     1.17582165
C      0.03224438    -0.69631944     1.29914023
H      0.86360463     1.90727866     0.59249931
H     -0.01672213     1.99338216    -0.94446158
H     -0.89334894     1.90632358     0.59606682
H     -0.09212793    -0.05217152    -2.11511393
H     -0.99359664    -2.48802001    -1.64525273
H      0.68037367    -2.40280035    -2.13643624
H      0.20594551    -3.89004620    -0.07717260
H      1.49427375    -2.70672897     0.11832038
H     -1.39626997    -2.29693517     1.03857189
H     -0.05862031    -2.71061016     2.10387684
H      1.03386631    -0.57588216     1.74053386
H     -0.65219985    -0.20840350     2.00635344
      17
Molecule       2087 -1641.44868168   CC1=CCCOC1
C      0.00509965     1.51564020     0.06298421
C     -0.02118556     0.01673217    -0.03732177
C     -0.06803905    -0.64960170    -1.19167728
C     -0.03973263    -2.15398469    -1.25429213
C      0.43372065    -2.72007000     0.08536440
O     -0.25920920    -2.11440436     1.16317474
C      0.01841871    -0.73379917     1.27410274
H      0.89595662     1.86381350     0.60229108
H      0.00692476     1.98160290    -0.92586335
H     -0.86237109     1.89526016     0.61841908
H     -0.12063434    -0.10279814    -2.13072883
H     -1.03582945    -2.54831077    -1.49926163
H      0.63001745    -2.49257066    -2.05546931
H      0.23976532    -3.79364983     0.16177073
H      1.52003188    -2.56146546     0.19301419
H      1.00165094    -0.57322817     1.75765543
H     -0.73520215    -0.32842934     1.96122458
      17
Molecule       2088 -1641.55284825   CC1=CCOCC1
C     -0.01856662     1.53047469     0.04886284
C     -0.00340430     0.02950105    -0.02139764
C     -0.05286600    -0.64881481    -1.16865963
C      0.00921794    -2.15045358    -1.23611958
O      0.36976418    -2.75694545    -0.01035347
C     -0.31681724    -2.18962308     1.09059434
C      0.07411544    -0.72384637     1.28772106
H      0.87495756     1.90965792     0.56207332
H     -0.05510388     1.98254987    -0.94608661
H     -0.88158705     1.89285744     0.62251634
H     -0.13897101    -0.12780551    -2.11979871
H     -0.95915005    -2.55043433    -1.59352924
H      0.76540370    -2.46859776    -1.96439730
H     -1.40726983    -2.26576545     0.94222894
H     -0.05296905    -2.79543305     1.96219775
H      1.08975524    -0.65494734     1.70197851
H     -0.59057085    -0.26176167     2.03033254
      16
Molecule       2089 -1537.29214997   CC1=NCCCO1
C      0.00222793     1.47666887     0.05922040
C     -0.03339525    -0.01783894    -0.07289162
N     -0.05395694    -0.59180372    -1.20363704
C     -0.02951066    -2.04969118    -1.26078434
C      0.46907767    -2.69762796     0.03400102
C     -0.23008911    -2.01880663     1.20269834
O     -0.03515822    -0.59992375     1.16276672
H      0.87895786     1.78375975     0.63858832
H      0.03708973     1.92971683    -0.93054844
H     -0.88116318     1.83257610     0.59925321
H     -1.04070281    -2.40742335    -1.50094282
H      0.60160630    -2.34289403    -2.10724136
H      0.27148037    -3.77447788     0.04847797
H      1.55178453    -2.55789940     0.13114694
H     -1.30915084    -2.22425554     1.17949459
H      0.15776845    -2.34385494     2.17134996
      17
Molecule       2090 -1641.25791880   CC1CC=CCO1
C     -0.01208899     1.52290952     0.06148040
C      0.02864680     0.00500362    -0.01989450
C      0.76229751    -0.51892515    -1.26182617
C      1.04495781    -1.99209974    -1.12582891
C      0.95992360    -2.60883769     0.04983526
C      0.62540414    -1.86289496     1.31197964
O      0.67499722    -0.45856302     1.16211935
H      1.00383664     1.92565982     0.12161961
H     -0.50139652     1.94363150    -0.82239227
H     -0.56052565     1.84432849     0.95089863
H     -1.00292257    -0.38867706    -0.03988102
H      0.15280449    -0.32885737    -2.15485623
H      1.69817329     0.04039703    -1.40519982
H      1.31338328    -2.54425884    -2.02262027
H      1.12930078    -3.67822384     0.14443820
H     -0.36868512    -2.17949241     1.68161409
H      1.34438816    -2.10892951     2.10321452
      19
Molecule       2091 -1830.96532645   CC1CCC=CC1
C     -0.00850491     1.56583949     0.01670312
C      0.02511270     0.03572526     0.00000386
C      0.69927167    -0.51491831    -1.26615905
C      0.61861138    -2.04727389    -1.32925864
C      0.94958546    -2.68450948    -0.00484159
C      1.00936709    -2.00576305     1.14008153
C      0.72343641    -0.53004916     1.24917324
H      1.00600148     1.98044221    -0.02265444
H     -0.56246696     1.96136352    -0.84139661
H     -0.48585933     1.94510440     0.92701171
H     -1.01188368    -0.33111891     0.00832527
H      0.24417751    -0.07492409    -2.16117312
H      1.75393353    -0.20641615    -1.26709862
H     -0.38856905    -2.35963196    -1.64475609
H      1.29502656    -2.42950709    -2.10463615
H      1.14763715    -3.75410922    -0.00805894
H      1.27424588    -2.52326785     2.05959094
H      1.66452627     0.01531500     1.42538055
H      0.10898835    -0.33609106     2.13854933
      16
Molecule       2092 -1534.66163028   CC1CCN=CO1
C      0.02098996     1.53792323     0.06612587
C      0.00296640     0.02319666    -0.04421736
C      0.73273443    -0.53040725    -1.26508943
C      0.76346301    -2.05985886    -1.18322724
N      1.16051455    -2.55507888     0.13271541
C      1.07172576    -1.76356792     1.11416800
O      0.60895243    -0.49043584     1.16299827
H      1.04984585     1.91039063     0.07570209
H     -0.50306947     1.98421442    -0.78444673
H     -0.47125438     1.86222195     0.98690311
H     -1.03701111    -0.33420823    -0.05480807
H      0.23950968    -0.18915099    -2.18138219
H      1.75598399    -0.13550088    -1.27522903
H     -0.22183551    -2.47844477    -1.42991131
H      1.45950302    -2.47133495    -1.92240793
H      1.39912974    -2.07084767     2.10632141
      16
Molecule       2093 -1531.82968005   CC1COC=NC1
C     -0.02975378     1.54626258     0.00640613
C      0.02271046     0.01809454    -0.00016769
C      0.72882935    -0.51406421    -1.24451918
O      0.81859437    -1.94617578    -1.23401346
C      1.02267030    -2.51409066    -0.02000707
N      1.03323325    -1.98436073     1.12715775
C      0.74414547    -0.55591877     1.22698350
H      0.97878056     1.97525759    -0.01375244
H     -0.57651196     1.93404136    -0.85972102
H     -0.52883198     1.91545564     0.90790691
H     -1.00175159    -0.37719354    -0.00816677
H      0.19526339    -0.25620989    -2.16330653
H      1.74557483    -0.10173579    -1.31191015
H      1.18939448    -3.58311226    -0.14142528
H      1.68885744    -0.01831810     1.39519077
H      0.14282119    -0.39601569     2.12952874
      17
Molecule       2094 -1644.49022007   OC1CCC=CC1
O     -0.07357179     1.44568253    -0.00488967
C      0.01211735     0.02637604    -0.00840939
C     -1.41105342    -0.52076277     0.04440056
C     -1.40590333    -2.05393704     0.13977793
C     -0.40956074    -2.67803189    -0.80272783
C      0.54214530    -1.98801673    -1.43027431
C      0.74161676    -0.50407805    -1.25014183
H      0.82043617     1.79762844    -0.06430048
H      0.55181691    -0.32300936     0.88874479
H     -1.94147941    -0.07573910     0.89171530
H     -1.93448854    -0.20325142    -0.86575024
H     -1.18079641    -2.37026417     1.16935946
H     -2.40992562    -2.44447194    -0.06813750
H     -0.49003179    -3.75073014    -0.96339920
H      1.22255657    -2.49845115    -2.10768054
H      0.37195359     0.04438151    -2.12876237
H      1.81481049    -0.27587720    -1.18247751
      14
Molecule       2095 -1343.63268769   OC1COC=NC1
O     -0.06115180     1.42970279     0.04425610
C      0.02440268     0.01546861     0.00333964
C      0.74550597    -0.52525485     1.23934837
O      0.70888286    -1.95763772     1.27774179
C     -0.45420468    -2.51657730     0.85438282
N     -1.45035813    -1.97673268     0.29656399
C     -1.39395891    -0.54929600    -0.00784399
H      0.80409143     1.79692781    -0.16290380
H      0.55663359    -0.32726240    -0.89684949
H      1.80333708    -0.24729635     1.25277695
H      0.26673338    -0.12170773     2.14046609
H     -0.44032714    -3.58552940     1.05844931
H     -1.99959781     0.00421668     0.72142239
H     -1.86047099    -0.38530120    -0.98437235
      19
Molecule       2096 -1830.50787205   CC1CCCC=C1
C     -0.04741717     1.56253423     0.00886096
C      0.01736714     0.02785366     0.00669141
C      0.67542325    -0.51039641    -1.27522926
C      0.98647464    -2.00709830    -1.16350716
C      1.96545573    -2.27859785    -0.01155306
C      1.60590792    -1.49625828     1.22552887
C      0.73097094    -0.49093581     1.23434736
H      0.95899709     1.99559086    -0.00407775
H     -0.58601576     1.93369333    -0.86963930
H     -0.56076360     1.93783965     0.90062707
H     -1.02114462    -0.34050459     0.03803716
H      0.02776685    -0.31241209    -2.13712953
H      1.60971663     0.04072036    -1.45191042
H      0.05319751    -2.55520382    -0.97981264
H      1.39406630    -2.38837508    -2.10603200
H      1.99037032    -3.35059737     0.22270918
H      2.99162881    -2.02541300    -0.31882157
H      2.09546305    -1.78920550     2.15198805
H      0.50506988     0.01476908     2.17192662
      16
Molecule       2097 -1532.99873019   CC1CCOC=N1
C     -0.04925903     1.54048618     0.02507834
C      0.05399485     0.01507244     0.00345842
C      0.73153864    -0.51070624    -1.26947753
C      1.02516514    -1.99516792    -1.10296599
O      1.79148279    -2.24248158     0.08642239
C      1.52198999    -1.43203388     1.13869380
N      0.75499816    -0.43031574     1.21337510
H      0.94742349     1.99268451    -0.00950535
H     -0.62511550     1.90696616    -0.83127576
H     -0.53646484     1.87199900     0.94551410
H     -0.96670134    -0.39284244     0.05159020
H      0.10326206    -0.35221722    -2.15243253
H      1.67157222     0.03023486    -1.43360638
H      0.09300353    -2.57147908    -1.03617334
H      1.61807461    -2.39880550    -1.92722394
H      2.09409830    -1.76059669     2.00513927
      17
Molecule       2098 -1638.29356407   CC1COCC=C1
C     -0.07671482     1.54536765    -0.00354249
C      0.01512762     0.01352840     0.01211870
C      0.73510598    -0.51358340    -1.23612125
O      0.99353818    -1.90329368    -1.14619491
C      1.90158473    -2.22213711    -0.11039051
C      1.61623066    -1.49318678     1.17367478
C      0.73828947    -0.49516101     1.23625891
H      0.92042147     1.99924773     0.00378626
H     -0.60425863     1.90099849    -0.89508958
H     -0.61754459     1.91457640     0.87374646
H     -1.00849386    -0.38964062     0.01130965
H      0.12487638    -0.37383228    -2.13360479
H      1.67684973     0.04525106    -1.37623982
H      1.82368714    -3.30596000     0.03923758
H      2.94186880    -2.02219573    -0.43080726
H      2.16274530    -1.82390220     2.05323153
H      0.53207327     0.00068096     2.18251622
      17
Molecule       2099 -1640.87262798   CC1OCCC=C1
C      0.01886927     1.52940997    -0.03892256
C      0.01154515     0.00311398     0.01489879
O      0.62199107    -0.45296236    -1.18462747
C      0.93547840    -1.83439393    -1.16298076
C      2.00578020    -2.14044477    -0.11267238
C      1.63414370    -1.48069561     1.18913129
C      0.70692364    -0.52762592     1.24444124
H      1.04656965     1.90348125    -0.03575238
H     -0.47489692     1.87350481    -0.95158783
H     -0.50958554     1.94690401     0.82342986
H     -1.04211925    -0.33814527     0.03371796
H      0.03051975    -2.42823618    -0.95194184
H      1.27608739    -2.08681569    -2.17127568
H      2.09838114    -3.22622687     0.01915683
H      2.98772610    -1.78701302    -0.45604405
H      2.13608075    -1.81432772     2.09367149
H      0.41325625    -0.08294289     2.19215624
      17
Molecule       2100 -1643.99260506   OC1CCCC=C1
O      0.13362751     1.41419086     0.14484754
C      0.05295930    -0.00629535     0.03318388
C     -1.39666503    -0.50662266     0.06860681
C     -1.46906616    -1.99876285    -0.27594259
C     -0.93658539    -2.26296958    -1.69329451
C      0.32134702    -1.48324763    -1.97895842
C      0.76983450    -0.49757609    -1.20143794
H     -0.25507581     1.78472075    -0.65566386
H      0.58031267    -0.36742769     0.92725640
H     -1.83395584    -0.29921891     1.05008181
H     -1.97766419     0.06714690    -0.66775214
H     -0.86576460    -2.56409230     0.44624810
H     -2.49599205    -2.36673785    -0.18067648
H     -0.74799770    -3.33434998    -1.83761263
H     -1.70116283    -2.00090482    -2.44057461
H      0.88006841    -1.76109242    -2.87043357
H      1.69467125     0.02326704    -1.43896816
      15
Molecule       2101 -1449.78093444   OC1COCC=C1
O     -0.06762326     1.43221618     0.02045701
C      0.02918533     0.01114407    -0.02026645
C     -1.40708286    -0.51911317    -0.00776688
O     -1.43179352    -1.90891744    -0.26897692
C     -0.99330790    -2.23266273    -1.57413397
C      0.24538418    -1.48752449    -1.98696266
C      0.72502878    -0.47666273    -1.26795958
H      0.82201568     1.79228181     0.08896726
H      0.55657913    -0.35905430     0.87422971
H     -1.87080862    -0.37270371     0.97048291
H     -1.98717384     0.04476313    -0.75514800
H     -0.81072584    -3.31396124    -1.57570119
H     -1.79772313    -2.04580927    -2.31016061
H      0.72536449    -1.80938811    -2.90769780
H      1.62947834     0.04809204    -1.56953714
      21
Molecule       2102 -1964.44725817   CC1CCCCC1
C     -0.03058701     1.56474899     0.01074169
C      0.02021639     0.03420214     0.00203631
C      0.69804142    -0.50566019    -1.26940058
C      0.76867837    -2.03955105    -1.28310553
C      1.46304952    -2.58120948    -0.02578685
C      0.79286915    -2.05315695     1.25030642
C      0.72214042    -0.51921467     1.25442696
H      0.97997133     1.99067019     0.00338132
H     -0.55919179     1.95161038    -0.86731549
H     -0.54229181     1.94210297     0.90283549
H     -1.01527785    -0.34048689     0.00991142
H      0.16736431    -0.14220948    -2.15789697
H      1.71695313    -0.09483412    -1.32873037
H     -0.25067138    -2.44727610    -1.33602311
H      1.28745961    -2.38617473    -2.18430057
H      1.46113337    -3.67722380    -0.03165493
H      2.51784534    -2.27204043    -0.03419841
H     -0.22532593    -2.46153167     1.31829720
H      1.32872881    -2.40938571     2.13765640
H      1.74204139    -0.10894495     1.29869842
H      0.20856333    -0.16538140     2.15674679
      19
Molecule       2103 -1775.73194299   CC1CCCCO1
C     -0.01331075     1.52645029     0.06332229
C      0.02863614     0.00752846    -0.01168835
C      0.71042969    -0.51724936    -1.28253609
C      0.83012505    -2.04753811    -1.24685638
C      1.48559418    -2.49412225     0.06688231
C      0.75786355    -1.85964190     1.25363004
O      0.71360661    -0.44700678     1.15230289
H      1.00146910     1.93641218     0.04595385
H     -0.56929726     1.93905568    -0.78407194
H     -0.49648693     1.84980633     0.98919445
H     -1.00510789    -0.38601985     0.01356505
H      0.14599406    -0.19106562    -2.16390197
H      1.70924941    -0.06642867    -1.35104518
H     -0.17250386    -2.49131583    -1.32033541
H      1.39740031    -2.41161282    -2.11006214
H      1.47278490    -3.58585537     0.16436970
H      2.53535050    -2.17597496     0.08569500
H     -0.26782141    -2.26513385     1.32005828
H      1.26479957    -2.08112616     2.19782743
      19
Molecule       2104 -1773.19617722   CC1CCCOC1
C     -0.02725874     1.55187091     0.03010825
C      0.01791106     0.02287087    -0.00675774
C      0.69796838    -0.51430436    -1.27725751
C      0.82995592    -2.04257964    -1.22043580
C      1.49180892    -2.46382161     0.09309746
O      0.79312101    -1.95888287     1.21842501
C      0.73858580    -0.54338958     1.22435515
H      0.98311745     1.97788301     0.02435702
H     -0.55853019     1.95074600    -0.84022220
H     -0.53709987     1.91690740     0.92837107
H     -1.01088766    -0.36294282     0.01893894
H      0.14125670    -0.20386776    -2.16904784
H      1.69861172    -0.06511933    -1.36175989
H     -0.16326132    -2.50451384    -1.27932461
H      1.41510187    -2.41889473    -2.06766527
H      1.50279702    -3.55215640     0.20462248
H      2.53921167    -2.11203509     0.11182499
H      1.76117602    -0.12486330     1.27409690
H      0.21916738    -0.26233570     2.14621652
      19
Molecule       2105 -1773.29532372   CC1CCOCC1
C     -0.02718251     1.56635566     0.01077972
C      0.02712075     0.03741089     0.00222703
C      0.71894776    -0.51420435    -1.25568901
C      0.83515886    -2.03860128    -1.18914782
O      1.51265728    -2.46714239    -0.02005860
C      0.84906362    -2.05126647     1.16151340
C      0.73374460    -0.52768243     1.24585175
H      0.98206666     1.99458945     0.00703811
H     -0.55429591     1.95009332    -0.86946353
H     -0.54369037     1.94056591     0.90135193
H     -1.00644853    -0.34245930     0.00629278
H      0.16886875    -0.22458726    -2.15953638
H      1.72621745    -0.08449032    -1.33702775
H     -0.17218771    -2.49092595    -1.22657158
H      1.40828619    -2.43085905    -2.03452465
H     -0.15780027    -2.50402950     1.20597402
H      1.43212521    -2.45257820     1.99577397
H      1.74193073    -0.09880110     1.31990510
H      0.19440576    -0.24786342     2.15920797
      17
Molecule       2106 -1588.29737463   CC1CCOCO1
C     -0.00786941     1.52599937     0.06681585
C      0.03413952     0.00947388    -0.01176572
C      0.73385616    -0.52735585    -1.26762837
C      0.89904749    -2.04453372    -1.14568504
O      1.53193774    -2.37858646     0.08234708
C      0.81657495    -1.85863879     1.17096140
O      0.72336826    -0.46015970     1.14934165
H      1.00663917     1.93590855     0.05616872
H     -0.55957739     1.93869527    -0.78334393
H     -0.49756133     1.84660675     0.99030435
H     -0.99680080    -0.38907870     0.01154828
H      0.15699114    -0.27643522    -2.16515024
H      1.72089143    -0.05912941    -1.35353862
H     -0.08728407    -2.53708141    -1.20333572
H      1.52700518    -2.45178005    -1.94227639
H     -0.19978038    -2.30041898     1.19335296
H      1.36566711    -2.13038326     2.07483371
      17
Molecule       2107 -1583.16309216   CC1COCCO1
C     -0.01492702     1.51650814     0.04511461
C      0.02515554    -0.00159636    -0.00542544
C      0.73670605    -0.53823903    -1.24955471
O      0.83764347    -1.95265493    -1.21573347
C      1.51298456    -2.38614482    -0.04620887
C      0.80401550    -1.86815043     1.19986501
O      0.70393970    -0.45397502     1.16470419
H      0.99883652     1.92854312     0.02679218
H     -0.57107920     1.91778157    -0.80762510
H     -0.50147511     1.84979056     0.96529495
H     -1.00111918    -0.40886668    -0.00085177
H      0.17848382    -0.28577992    -2.15634369
H      1.74023974    -0.08374508    -1.31498516
H      1.51957845    -3.48026600    -0.06985704
H      2.55525502    -2.02588658    -0.05193282
H     -0.19932263    -2.32079204     1.26456386
H      1.36254501    -2.12516927     2.10551752
      17
Molecule       2108 -1585.55766829   CC1COCOC1
C     -0.02641824     1.53792998     0.01064190
C      0.01731074     0.00994772     0.00229426
C      0.72535321    -0.54130395    -1.24248988
O      0.84026984    -1.95631439    -1.18051519
C      1.51253781    -2.35652306    -0.01692715
O      0.85055435    -1.96879615     1.15673984
C      0.73626151    -0.55453239     1.23483576
H      0.98291419     1.96589456     0.00840995
H     -0.55263275     1.92351418    -0.86871069
H     -0.54472447     1.91408478     0.89873285
H     -1.00424557    -0.38960860     0.00465960
H      0.17015251    -0.31184357    -2.15654669
H      1.72862531    -0.08619940    -1.33049532
H      1.54397807    -3.44776427    -0.02289287
H      2.54085062    -1.94239174    -0.01924009
H      1.74029328    -0.10035179     1.31885993
H      0.18914316    -0.33487261     2.15614497
      17
Molecule       2109 -1590.26587184   CC1OCCCO1
C      0.01053831     1.49533516     0.00998117
C      0.05319610    -0.01684525     0.00146900
O      0.70697820    -0.43593390    -1.17508719
C      0.79289238    -1.85181776    -1.25670568
C      1.50430982    -2.41670265    -0.02529065
C      0.81665232    -1.86512665     1.22550331
O      0.72932309    -0.44845869     1.16074186
H      1.03024246     1.88784197     0.00200027
H     -0.51825556     1.85839315    -0.87403891
H     -0.50064169     1.84882671     0.90812507
H     -0.96812098    -0.45029983     0.00891167
H     -0.21968404    -2.28438502    -1.33756766
H      1.33075024    -2.07843205    -2.18104231
H      1.47604811    -3.51217091    -0.03089027
H      2.55237657    -2.09974124    -0.03362537
H     -0.19423313    -2.29864630     1.32108866
H      1.37208364    -2.10158527     2.13689051
      19
Molecule       2110 -1778.14032433   OC1CCCCC1
O     -0.07360940     1.44467798     0.01105492
C      0.01285786     0.02457187     0.00779578
C      0.77626930    -0.50930881     1.22605334
C      0.76701776    -2.04508955     1.26949274
C     -0.66688222    -2.59344024     1.23090012
C     -1.43884533    -2.04979745     0.01966896
C     -1.41638492    -0.51491653    -0.01975165
H      0.82101388     1.79507985     0.07054769
H      0.53121194    -0.31859551    -0.90596981
H      1.80837655    -0.13363678     1.21242400
H      0.30205916    -0.10328580     2.12937691
H      1.32702361    -2.43670595     0.40888604
H      1.28971958    -2.39926860     2.16482620
H     -0.65309595    -3.68902716     1.21243232
H     -1.18941745    -2.30306987     2.15277534
H     -0.98898714    -2.44496662    -0.90181922
H     -2.47413238    -2.40761574     0.03497225
H     -1.94943383    -0.10780250     0.84951835
H     -1.92850419    -0.13644961    -0.91053739
      17
Molecule       2111 -1586.00884760   OC1CCCOC1
O     -0.05359961     1.43409290    -0.01364035
C      0.01145622     0.01542845     0.00351491
C     -1.41705407    -0.52075912     0.05155463
C     -1.41454015    -2.04929217    -0.09582050
C     -0.60415471    -2.46278591    -1.32619709
O      0.71461251    -1.93756811    -1.28782472
C      0.71988720    -0.52310969    -1.24837189
H      0.84403580     1.77733247     0.04300108
H      0.55924197    -0.34273932     0.89041263
H     -1.90320963    -0.20796135     0.98089775
H     -1.97760497    -0.06233312    -0.77384579
H     -0.96757912    -2.51100349     0.79307590
H     -2.43800881    -2.43179999    -0.17971393
H     -0.49509383    -3.54948359    -1.38560893
H     -1.11623985    -2.12206071    -2.24318620
H      0.22503956    -0.09832767    -2.13878925
H      1.77187410    -0.21601504    -1.26601953
      17
Molecule       2112 -1586.61564926   OC1CCOCC1
O     -0.07722383     1.44736528     0.01966176
C      0.01077857     0.03004291     0.01560215
C      0.75451194    -0.52059625     1.23824559
C      0.65077306    -2.04965883     1.27819225
O     -0.69689685    -2.48254190     1.26874532
C     -1.38854236    -2.04985201     0.10931421
C     -1.41225362    -0.52296436    -0.00626417
H      0.81714786     1.80098826     0.06519368
H      0.53263458    -0.31487885    -0.89515496
H      1.81068123    -0.22063646     1.21889556
H      0.30302202    -0.09775502     2.14310297
H      1.19429921    -2.48474694     0.42054812
H      1.09714328    -2.45061482     2.19253796
H     -0.92332657    -2.48839622    -0.79126778
H     -2.40206086    -2.45238167     0.18934117
H     -1.96530566    -0.09846208     0.83929920
H     -1.92361703    -0.21751726    -0.92531835
      15
Molecule       2113 -1397.39393393   OC1COCOC1
O     -0.07392194     1.41742484     0.03171831
C      0.02052317     0.00406732     0.00345755
C      0.74228159    -0.54790082     1.24178902
O      0.64047155    -1.96356677     1.28461005
C     -0.70421115    -2.36800213     1.27296864
O     -1.38359387    -1.96296668     0.11494130
C     -1.40671486    -0.54799625    -0.00231544
H      0.80234760     1.78447568    -0.12030560
H      0.53635405    -0.35353215    -0.89941976
H      1.80967945    -0.30536460     1.23049933
H      0.29242572    -0.09330366     2.14040695
H     -0.70993221    -3.45935244     1.28300011
H     -1.22015185    -1.96921558     2.16816487
H     -1.96608354    -0.09328568     0.83220646
H     -1.92135383    -0.30667905    -0.93483878
      11
Molecule       2114 -1168.73701354   N=C1NC=CC1=O
N     -0.06223505     1.29716255     0.01022631
C      0.00796432     0.03247125     0.00337189
N      1.11779644    -0.81343564    -0.00820944
C      0.70807522    -2.13686116    -0.01199356
C     -0.63697046    -2.26961842    -0.00385527
C     -1.21521046    -0.92391693     0.00659286
O     -2.36819328    -0.56466718     0.01587900
H      0.86336647     1.73407265     0.00634083
H      2.07559778    -0.50953095    -0.01255890
H      1.45924857    -2.91572443    -0.02074926
H     -1.19516339    -3.19136967    -0.00479462
      11
Molecule       2115 -1221.75215103   O=C1CC=CC1=O
O      0.00383360     0.00849691     0.00405126
C     -0.03384756     1.20664216     0.01090133
C     -1.27225149     2.10476749     0.03219363
C     -0.68362900     3.49269026     0.03161000
C      0.65906967     3.51817584     0.01390603
C      1.20899123     2.15057036    -0.00054712
O      2.35739793     1.78362736    -0.01771879
H     -1.91059589     1.91142215    -0.83842600
H     -1.88700159     1.90223065     0.91758516
H     -1.31329550     4.37623623     0.04456386
H      1.28368630     4.40200720     0.01021772
      10
Molecule       2116 -1115.76580171   O=C1NC=CC1=O
O     -0.02088530    -0.03511901     0.00361949
C     -0.01302943     1.16461024     0.01013536
N     -1.11810740     2.01062142     0.02876718
C     -0.71052322     3.33940121     0.03060034
C      0.63282383     3.48765861     0.01411956
C      1.22131188     2.14941490     0.00001695
O      2.36853674     1.77896928    -0.01709033
H     -2.07192168     1.69055080     0.03899886
H     -1.46513029     4.11500506     0.04416641
H      1.17709871     4.41798529     0.01180691
      13
Molecule       2117 -1296.16724394   N=C1NCCC1=O
N     -0.07213032     1.31450870     0.04723980
C      0.01345672     0.04424991     0.00039740
N      1.09247626    -0.79554630    -0.15926836
C      0.81476585    -2.21140190     0.07786570
C     -0.71336102    -2.30232482    -0.06914775
C     -1.20716907    -0.86560419     0.10161958
O     -2.33772877    -0.50967643     0.28211566
H      0.84696921     1.75760270    -0.02581420
H      2.03214315    -0.44099113    -0.07861340
H      1.34644818    -2.83584120    -0.64643807
H      1.13186920    -2.52326501     1.08259009
H     -0.99765228    -2.63589380    -1.07336727
H     -1.18998507    -2.97238842     0.64787089
      12
Molecule       2118 -1229.80498004   N=C1OCCC1=O
N     -0.06321104     1.29824070    -0.02730201
C     -0.00931126     0.04136955     0.07154075
O      1.08248496    -0.69588731     0.40350413
C      0.82604905    -2.11608806     0.27809928
C     -0.69498349    -2.28566846     0.23280963
C     -1.19102130    -0.89240430    -0.13880273
O     -2.28436004    -0.57422656    -0.51200647
H      0.84985956     1.71798920     0.16230894
H      1.30511343    -2.46889099    -0.64133206
H      1.30209731    -2.60551028     1.12939830
H     -1.04216645    -3.03710465    -0.47788759
H     -1.10478179    -2.53976707     1.21685679
      11
Molecule       2119 -1109.38905049   N=C1OCOC1=N
N     -0.03835131     1.29455440    -0.10187783
C     -0.03195905     0.04489810     0.03201377
O      1.07072600    -0.74970179     0.20305849
C      0.66225148    -2.10168952     0.31531422
O     -0.75014473    -2.13398243     0.20840943
C     -1.22150430    -0.85943024     0.03552845
N     -2.42441952    -0.51939455    -0.09478762
H      0.90970633     1.67271807    -0.06811802
H      1.10662317    -2.68935703    -0.49603017
H      0.96706954    -2.49887367     1.29021136
H     -3.04224808    -1.33166017    -0.05639427
      10
Molecule       2120 -1057.36412294   N=C1OCOC1=O
N     -0.02599732     1.29756107     0.00960272
C      0.00270573     0.04127674     0.00323461
O      1.09992890    -0.76593641    -0.00821801
C      0.67537277    -2.12433258    -0.01183646
O     -0.73860477    -2.13611460    -0.00242637
C     -1.21362909    -0.85457776     0.00709751
O     -2.36786045    -0.57200689     0.01628995
H      0.91546383     1.69390714     0.00514896
H      1.04124521    -2.61793386    -0.91802313
H      1.05330935    -2.62651498     0.88463732
      13
Molecule       2121 -1350.96952840   O=C1CCCC1=O
O      0.00253354    -0.01151451     0.14755522
C     -0.04702924     1.18681034     0.09588741
C     -1.27322785     2.08466773     0.03528501
C     -0.77214299     3.47066690     0.49942736
C      0.69438411     3.55240095     0.01971294
C      1.20620201     2.12165687     0.08598901
O      2.34118874     1.73300239     0.12912648
H     -1.60185538     2.12345623    -1.01279791
H     -2.10114306     1.67606715     0.61804522
H     -1.38507847     4.28829254     0.11581006
H     -0.80525490     3.52665768     1.59261912
H      0.74016781     3.87046585    -1.03134305
H      1.32784947     4.23393598     0.59088614
      12
Molecule       2122 -1246.19238983   O=C1CCNC1=O
O     -0.00983873     0.00099766     0.12042988
C     -0.02950153     1.19751106     0.05123720
C     -1.25267377     2.10634700     0.00996242
C     -0.69673291     3.54615327     0.05634426
N      0.74761661     3.37451191    -0.03729566
C      1.22609786     2.09712027    -0.01623997
O      2.37887474     1.73664757    -0.04496572
H     -1.80569538     1.90959248    -0.91349974
H     -1.92370706     1.87841856     0.84115977
H     -1.06982724     4.15784236    -0.77184878
H     -0.97037405     4.05317720     0.98915144
H      1.38399336     4.15634291    -0.05496541
      11
Molecule       2123 -1176.68944104   O=C1CCOC1=O
O     -0.01234011     0.01454274    -0.27554806
C     -0.05231613     1.19557708    -0.08374126
C     -1.25893396     2.09972883     0.07935974
C     -0.65869453     3.51113676    -0.00202295
O      0.77392660     3.38124962     0.15850353
C      1.19418833     2.09957518     0.05934321
O      2.33863864     1.76326269     0.09421708
H     -2.01897964     1.89629835    -0.67711174
H     -1.70574249     1.90312337     1.06021746
H     -0.84289721     3.98235684    -0.97179681
H     -1.01058082     4.18180660     0.78348706
      12
Molecule       2124 -1221.12087650   O=C1CNCC1=O
O     -0.03426583     0.03473533    -0.23379317
C     -0.06828446     1.21769020    -0.03424777
C     -1.26264840     2.11465882     0.27064150
N     -0.82823987     3.48834097    -0.05298753
C      0.61446485     3.55708360     0.25413426
C      1.17032297     2.16946576    -0.04511905
O      2.30238111     1.83025928    -0.25426692
H     -2.14923420     1.82058916    -0.29435778
H     -1.51248103     2.04425358     1.33929946
H     -0.95503021     3.64195102    -1.04839973
H      1.12058547     4.33319341    -0.32312899
H      0.75862814     3.78945481     1.31932107
      11
Molecule       2125 -1154.29237307   O=C1COCC1=O
O      0.00390263    -0.00950525    -0.07426235
C     -0.04041459     1.18751395    -0.02502359
C     -1.24682456     2.10122253     0.10026695
O     -0.78964443     3.40514476    -0.24630935
C      0.58954870     3.53901257     0.08421679
C      1.18580474     2.14758367    -0.03574205
O      2.33664483     1.81691782    -0.09465384
H     -2.05378579     1.81482504    -0.57873942
H     -1.63276685     2.06373742     1.13332853
H      1.05376596     4.24788637    -0.60589897
H      0.72970344     3.91343434     1.11268063
       9
Molecule       2126 -1003.92729909   O=C1OCOC1=O
O     -0.05387168    -0.01425168     0.00348376
C     -0.01371407     1.17322893     0.01012991
O     -1.09734899     1.99206870     0.02780834
C     -0.67073213     3.34635659     0.02991493
O      0.74896502     3.36185878     0.01195666
C      1.21823314     2.08721877    -0.00050375
O      2.36621082     1.78122068    -0.01727050
H     -1.05130025     3.84897520    -0.86399173
H     -1.02842440     3.83899883     0.93870401
      19
Molecule       2127 -1834.05957564   CC1=C(C)CCC1
C     -0.01924437     1.51922108     0.11730656
C      0.04436709     0.02784567     0.00192764
C      0.02777268    -0.72559099    -1.10646795
C     -0.05895255    -0.28316213    -2.53415400
C      0.05103626    -2.20450658    -0.77275275
C      0.42651037    -2.23883307     0.72659977
C      0.08136624    -0.82700504     1.25370314
H      0.85437714     1.91069830     0.65495990
H     -0.06475255     2.01746065    -0.85415681
H     -0.89985103     1.83121264     0.69477234
H     -0.09150729     0.80401201    -2.63927309
H      0.79794427    -0.65112410    -3.11369742
H     -0.95545572    -0.69299475    -3.01850220
H     -0.93694083    -2.65254064    -0.95947939
H      0.75742743    -2.76607979    -1.39707857
H     -0.08037867    -3.03632428     1.27629281
H      1.50270086    -2.41187550     0.82812149
H      0.80813386    -0.46306469     1.99092253
H     -0.89625148    -0.80454348     1.75913438
      17
Molecule       2128 -1643.07518622   CC1=C(C)COC1
C      0.08668287     1.51168295     0.06060588
C     -0.00330851     0.02224887    -0.02210241
C     -1.07425870    -0.77486555     0.00335919
C     -2.52377187    -0.43128521     0.12259864
C     -0.62469176    -2.20931113    -0.11270048
O      0.79326497    -2.17229795    -0.20774690
C      1.23791983    -0.82296155    -0.15695979
H      0.69277199     1.82431995     0.92066698
H      0.57300609     1.92881255    -0.83062091
H     -0.89556948     1.98062924     0.15574885
H     -3.08964542    -0.79671002    -0.74403171
H     -2.97074313    -0.90294622     1.00721093
H     -2.68840312     0.64612931     0.19913309
H     -0.92807783    -2.81076901     0.76109065
H     -1.04881393    -2.70616538    -1.00180779
H      1.80802790    -0.57979285    -1.06970318
H      1.92752560    -0.68534280     0.69322331
      15
Molecule       2129 -1536.95203984   CC1=CCCC1=O
C     -0.02285232     1.51860059     0.04181602
C     -0.00353337     0.02711058    -0.03340562
C     -0.05178193    -0.77633327    -1.10526696
C     -0.00964529    -2.24698547    -0.77085185
C      0.07862223    -2.27764590     0.76711702
C      0.07953184    -0.80415713     1.19779073
O      0.13726761    -0.38913520     2.33323439
H      0.87689477     1.88962796     0.54463025
H     -0.08615945     1.97689850    -0.94824039
H     -0.87134075     1.86198180     0.64363042
H     -0.11564617    -0.42990919    -2.13259505
H     -0.90006353    -2.76212577    -1.15174386
H      0.84720202    -2.73485500    -1.25155236
H     -0.76523923    -2.79203557     1.23603575
H      0.98659098    -2.76366084     1.13588838
      14
Molecule       2130 -1428.33203328   CC1=CCNC1=O
C      0.00602542     1.50583497    -0.00687921
C     -0.03894804     0.01594080    -0.01136534
C     -1.06666965    -0.82579338    -0.15440672
C     -0.60221743    -2.25816839    -0.08757858
N      0.81923073    -2.10384461     0.11140216
C      1.21727118    -0.78785772     0.16573277
O      2.34823926    -0.37465568     0.32387557
H      0.66873462     1.87172037    -0.79862704
H     -0.98565046     1.94282757    -0.14665381
H      0.42522088     1.87388645     0.93585123
H     -2.10769693    -0.56639683    -0.30064736
H     -1.08268159    -2.80263041     0.73891424
H     -0.83719370    -2.80478976    -1.01297754
H      1.47164241    -2.86300313     0.20407611
      14
Molecule       2131 -1412.88839774   CC1=CCOC1=N
C      0.01111323     1.51042135    -0.02620426
C     -0.02572059     0.01970892    -0.02377490
C     -1.05488735    -0.82500610    -0.13043616
C     -0.55520091    -2.23715096    -0.07145092
O      0.86223392    -2.11586867     0.07975063
C      1.20419283    -0.78688193     0.11110425
N      2.38124454    -0.33600146     0.23546358
H      0.64510936     1.87524415    -0.84088202
H     -0.98840149     1.93781995    -0.13495105
H      0.45906613     1.88257918     0.90089585
H     -2.10126985    -0.57250038    -0.24324282
H     -0.95919240    -2.80243700     0.77941852
H     -0.77047831    -2.80937141    -0.98411639
H      3.05565976    -1.09866138     0.31092542
      13
Molecule       2132 -1362.16492483   CC1=CCOC1=O
C      0.00421066     1.51675756    -0.01711795
C     -0.05165529     0.02707957    -0.00228266
C     -1.06880550    -0.82209625    -0.15684441
C     -0.56551678    -2.23057869    -0.05071956
O      0.83617635    -2.10911763     0.17929891
C      1.18143811    -0.78159065     0.21490565
O      2.30639284    -0.40755007     0.39503565
H      0.68739253     1.86665882    -0.79830703
H     -0.98094999     1.95671479    -0.18711154
H      0.40144265     1.89452585     0.93100246
H     -2.10955445    -0.58100812    -0.33298320
H     -1.01852976    -2.78363420     0.78222480
H     -0.72897310    -2.81199388    -0.96730332
      13
Molecule       2133 -1305.81457452   NC1=NCCC1=O
N      0.01464892     1.33351673     0.11043941
C     -0.05747033    -0.01989206     0.03637828
N     -1.11819979    -0.74072293     0.02255654
C     -0.74011896    -2.16262453    -0.00943640
C      0.80106360    -2.25723243    -0.00654504
C      1.23085806    -0.79981143    -0.01384292
O      2.33595809    -0.31779612    -0.06917044
H      0.91002290     1.74077792    -0.10954104
H     -0.81046707     1.87437692    -0.08792287
H     -1.18790547    -2.67004038     0.85254888
H     -1.17726601    -2.62669484    -0.90107128
H      1.20458764    -2.75277381     0.88211413
H      1.21480712    -2.77524301    -0.87649668
      15
Molecule       2134 -1527.69376513   CC1C=CCC1=O
C     -0.12472818     1.58644830     0.02366966
C      0.02544023     0.05840582    -0.03151449
C      0.81447064    -0.48705835    -1.19473487
C      1.83026704    -1.26633225    -0.81859130
C      1.92674524    -1.40739694     0.67628852
C      0.80208743    -0.49030044     1.18397539
O      0.57376364    -0.22064732     2.33397463
H      0.85097504     2.07837073    -0.04011597
H     -0.74242892     1.94950795    -0.80304351
H     -0.59451749     1.87878648     0.96647617
H     -0.98301018    -0.38241189    -0.00030678
H      0.56128177    -0.25282045    -2.22304490
H      2.51868481    -1.75858038    -1.49589545
H      1.75816311    -2.43332727     1.03096352
H      2.89080153    -1.09669770     1.09798854
      14
Molecule       2135 -1422.90282136   CC1C=CNC1=O
C     -0.08306948     1.57423898     0.02300853
C      0.03545150     0.04431062    -0.03975610
C      0.86216347    -0.51444721    -1.17320459
C      1.83910403    -1.27002495    -0.66309719
N      1.77708710    -1.30127693     0.73903086
C      0.74269332    -0.51444102     1.21376630
O      0.47519827    -0.31026017     2.37563016
H      0.90471110     2.04367791    -0.00660808
H     -0.66652419     1.95462381    -0.82023630
H     -0.57557216     1.86725870     0.95407501
H     -0.97757383    -0.38249491    -0.04804138
H      0.68066539    -0.33363095    -2.22186565
H      2.61330267    -1.82869413    -1.16971157
H      2.43620245    -1.75712195     1.34762581
      14
Molecule       2136 -1361.72504070   CC1N=CNC1=N
C     -0.04889451     1.54998894     0.00596150
C      0.04886109     0.02384279     0.00223473
N      0.82494773    -0.48023489    -1.14923993
C      1.76542141    -1.18525708    -0.65722286
N      1.79010445    -1.28786628     0.72923000
C      0.74221342    -0.52866588     1.25227521
N      0.40078356    -0.30686117     2.45484381
H      0.94853924     1.99905126     0.02141328
H     -0.56886774     1.89698817    -0.89014817
H     -0.59147279     1.87912913     0.89545346
H     -0.96253008    -0.39749702    -0.05525592
H      2.52154296    -1.69939082    -1.24268920
H      2.49337538    -1.76040956     1.27191385
H      1.01302543    -0.77713694     3.12348072
      13
Molecule       2137 -1312.25344918   CC1N=CNC1=O
C     -0.05070617     1.55529706    -0.00712967
C      0.04890140     0.02868178    -0.02018945
N      0.83296418    -0.47902911    -1.15823260
C      1.76675416    -1.18701607    -0.65390477
N      1.78005611    -1.28039964     0.73418400
C      0.72904123    -0.52290963     1.24554156
O      0.45763815    -0.35743448     2.40860087
H      0.94530674     2.00706865     0.00879482
H     -0.57273996     1.90599399    -0.90009400
H     -0.59472467     1.88025063     0.88344202
H     -0.96146099    -0.39696880    -0.07591303
H      2.52524473    -1.70453887    -1.23276502
H      2.45438547    -1.76894159     1.30071487
      12
Molecule       2138 -1245.17582449   CC1N=COC1=O
C     -0.04648608     1.56249240    -0.00948320
C      0.03862356     0.03388077    -0.02720347
N      0.83695261    -0.48475023    -1.14397865
C      1.74854525    -1.18164210    -0.60996287
O      1.78571330    -1.29407736     0.75974366
C      0.71196607    -0.52892166     1.22440636
O      0.46868554    -0.40215275     2.38158961
H      0.95243590     2.00566655     0.02446068
H     -0.55111743     1.91600439    -0.91098465
H     -0.60520479     1.88993556     0.87075711
H     -0.97449182    -0.38292389    -0.08992167
H      2.53323983    -1.72250253    -1.12489208
      14
Molecule       2139 -1421.35789304   CN1C=CCC1=O
C     -0.00658005     1.46306135     0.00533741
N      0.01182348     0.01874038    -0.02596592
C      0.05661643    -0.78299417    -1.17797648
C      0.06351306    -2.08569646    -0.87924260
C      0.01984468    -2.22406968     0.61913551
C     -0.01307842    -0.77033302     1.11511052
O     -0.05247227    -0.35923151     2.25407162
H      0.89366651     1.88490665    -0.45600472
H     -0.88645528     1.86335301    -0.51119025
H     -0.04268840     1.75973192     1.05508711
H      0.08005542    -0.30156822    -2.14598850
H      0.09488439    -2.90046495    -1.58549989
H     -0.86383131    -2.75588899     0.99049114
H      0.89221284    -2.73430702     1.04369682
      14
Molecule       2140 -1359.97742682   CN1C=NCC1=N
C      0.00427875     1.45251893     0.04491330
N     -0.00429867     0.00793187     0.01152704
C     -0.10478502    -0.81644319    -1.09763339
N     -0.09109538    -2.07634311    -0.88442305
C      0.03610900    -2.21612922     0.57346147
C      0.09164045    -0.79616443     1.14245684
N      0.19631874    -0.31189111     2.31475787
H      0.93245909     1.82141655     0.49231983
H     -0.08302634     1.83498953    -0.97417503
H     -0.82957426     1.82838855     0.64590763
H     -0.18920756    -0.36426860    -2.08127708
H     -0.81509205    -2.77431818     0.98031511
H      0.94061315    -2.78137987     0.82644627
H      0.25412122    -1.05672929     3.00763159
      13
Molecule       2141 -1309.40894875   CN1C=NCC1=O
C     -0.00772352     1.46958828     0.00466782
N      0.01249517     0.02280693    -0.01588294
C      0.06009022    -0.81366502    -1.12711580
N      0.06987012    -2.07027755    -0.89858980
C      0.02422397    -2.19904373     0.56095193
C     -0.01362255    -0.77675547     1.12714910
O     -0.05607868    -0.38132835     2.26740998
H      0.89445975     1.88755559    -0.45352721
H     -0.88679259     1.86336231    -0.51562671
H     -0.04829436     1.77135166     1.05324721
H      0.08629292    -0.37402151    -2.11975542
H     -0.85919851    -2.76424720     0.87699423
H      0.90038158    -2.74018985     0.93415490
      13
Molecule       2142 -1339.06630128   OC1C=CCC1=O
O      0.31024655     1.40536770    -0.11573466
C      0.11307345     0.02531921     0.07757832
C      0.70885163    -0.53221211     1.34399661
C     -0.14009337    -1.33992249     1.98416356
C     -1.48911654    -1.42970313     1.30960464
C     -1.37658008    -0.32070894     0.26285362
O     -2.26601869     0.29226311    -0.26829914
H     -0.50483182     1.73300384    -0.52190526
H      0.48855844    -0.54196277    -0.79668919
H      1.72586336    -0.31315886     1.64499142
H      0.08788139    -1.88722093     2.89145179
H     -1.65641154    -2.39688510     0.81453382
H     -2.34648347    -1.26424226     1.97080761
      12
Molecule       2143 -1231.26393956   OC1C=CNC1=O
O      0.19856186     1.39154318    -0.23304468
C      0.07671254     0.00619680     0.00166552
C      0.64141672    -0.52956423     1.29627501
C     -0.28537518    -1.29304465     1.88322298
N     -1.47534365    -1.34000126     1.13589032
C     -1.40191541    -0.49201883     0.04145338
O     -2.30729302    -0.19608823    -0.69708017
H     -0.25443332     1.85494907     0.48007576
H      0.55690828    -0.47356345    -0.86174475
H      1.65010091    -0.36246731     1.64136230
H     -0.22079560    -1.86373610     2.79944283
H     -2.35393688    -1.69702421     1.47551746
      15
Molecule       2144 -1532.47977986   CC1CC=CC1=O
C     -0.12095189     1.55451316     0.02875101
C      0.06464341     0.03662033    -0.02663010
C      0.86525765    -0.50435190    -1.23177836
C      1.91706639    -1.39364199    -0.61661620
C      1.89486882    -1.38883666     0.72119094
C      0.82294121    -0.49203288     1.20978657
O      0.57219482    -0.20426397     2.35792367
H      0.84248607     2.07059293    -0.04724697
H     -0.75949542     1.90863894    -0.78607591
H     -0.57780583     1.83600735     0.98112412
H     -0.92447602    -0.43788665     0.00063250
H      0.24476784    -1.05633908    -1.94765793
H      1.33730276     0.30495562    -1.80474629
H      2.61489547    -1.95783229    -1.22707200
H      2.55553643    -1.92594451     1.38953358
      14
Molecule       2145 -1421.89755119   CN1CC=CC1=O
C     -0.04232666     1.40750899     0.00916871
N     -0.01940554    -0.03308026     0.00022022
C     -1.19763808    -0.86500941     0.00363946
C     -0.62451806    -2.25803848    -0.00805527
C      0.70715908    -2.20194196    -0.01661122
C      1.14736900    -0.77479209    -0.01222172
O      2.27689528    -0.32639382    -0.01660103
H      0.99583234     1.74606625     0.00298209
H     -0.55528807     1.80959071    -0.87392143
H     -0.54113736     1.79891184     0.90509001
H     -1.82377118    -0.68956175     0.89259579
H     -1.83588648    -0.67963193    -0.87461299
H     -1.25028079    -3.14061279    -0.00860954
H      1.41617191    -3.01701035    -0.02569574
      13
Molecule       2146 -1344.94920255   OC1CC=CC1=O
O      0.14797781     1.34937800     0.29746862
C     -0.01770018    -0.01821882     0.02739535
C     -1.48226784    -0.46316328    -0.12355269
C     -1.43620195    -1.41001971    -1.29984095
C     -0.26555433    -1.39195813    -1.95488442
C      0.63021320    -0.41369643    -1.31097148
O      1.65864631     0.07963961    -1.71957204
H      0.97533541     1.59987940    -0.13945906
H      0.46349256    -0.63754773     0.80560209
H     -1.89726936    -0.93311487     0.77348394
H     -2.10811520     0.40882346    -0.34887928
H     -2.29107089    -2.01835416    -1.57677714
H     -0.00877268    -1.94101756    -2.85130772
      17
Molecule       2147 -1641.08284366   CC1C=CCC1O
C     -0.08708571     1.59281881     0.04805044
C      0.08440777     0.07263790     0.01621273
C      0.91077822    -0.47159845    -1.13338684
C      1.66119240    -1.50910569    -0.76023845
C      1.46187880    -1.83293454     0.70379724
C      0.81867614    -0.53459396     1.25166782
O      1.80526934     0.34098369     1.78069440
H      0.87704960     2.10336171     0.11197891
H     -0.59880284     1.94134919    -0.85509324
H     -0.68097069     1.90335173     0.91318709
H     -0.91834286    -0.38103601    -0.03333380
H      0.85078054    -0.06648378    -2.13828955
H      2.30618127    -2.08741820    -1.41257579
H      0.79089235    -2.69540667     0.82461744
H      2.38330353    -2.06859646     1.24684338
H      0.13368962    -0.71961308     2.08317508
H      2.46038587     0.48501795     1.08762612
      19
Molecule       2148 -1825.93646557   CC1CC=CC1C
C     -0.68380722     1.31857187    -0.04449447
C      0.09126857     0.00209456    -0.04440600
C      1.25931040    -0.06073571    -1.06410006
C      2.21339608    -1.04056457    -0.42434548
C      1.91074946    -1.26160524     0.85378407
C      0.72420550    -0.44102877     1.31597353
C      1.17208486     0.70284450     2.24465190
H     -0.04133430     2.16952764     0.20465072
H     -1.11524764     1.51182128    -1.03264201
H     -1.50888753     1.30090902     0.67607923
H     -0.60509203    -0.79843623    -0.32399122
H      0.92021291    -0.37142416    -2.05934301
H      1.73809945     0.92117493    -1.19900390
H      3.05424898    -1.47499039    -0.95451513
H      2.47145837    -1.89911254     1.53004028
H      0.00699134    -1.05591445     1.87560109
H      1.87917355     1.37205869     1.74321064
H      0.32155330     1.29980942     2.58873286
H      1.67473571     0.30015039     3.13049502
      17
Molecule       2149 -1641.15375223   CC1CC=CC1O
C     -0.02748803     1.56617214     0.00255850
C      0.09413809     0.04485004     0.01199275
C      0.88709131    -0.56176821    -1.17609091
C      1.56301905    -1.76466921    -0.56380269
C      1.46341312    -1.78016435     0.76603889
C      0.77182263    -0.54334304     1.28954941
O      1.69891481     0.33488609     1.93443617
H      0.95540833     2.04031438     0.07687052
H     -0.50609939     1.91354921    -0.91910337
H     -0.62391592     1.92217253     0.84830594
H     -0.91231916    -0.39006358    -0.02168221
H      0.23338191    -0.82674421    -2.01508818
H      1.62917610     0.14060261    -1.58340776
H      2.07793752    -2.51109760    -1.16017276
H      1.89291243    -2.52402308     1.42788923
H      0.02734943    -0.75433156     2.06423573
H      2.49335550     0.36130899     1.38970269
      16
Molecule       2150 -1534.66225779   CC1OC=NC1C
C     -0.35492850     1.53886596    -0.05734309
C      0.07291155     0.08151012    -0.05638753
O      1.12440702    -0.10247924    -1.05145433
C      2.08030521    -0.83365097    -0.43679766
N      1.96319270    -1.14280415     0.78542015
C      0.70539655    -0.51365835     1.24773579
C      1.00405400     0.46994399     2.38118872
H      0.46854946     2.19801120     0.22815792
H     -0.69498865     1.82851172    -1.05533181
H     -1.18257335     1.69453143     0.64127325
H     -0.76546139    -0.54494530    -0.38222403
H      2.91530053    -1.10349647    -1.07496262
H      0.05296437    -1.30055581     1.64171301
H      1.68178129     1.26397829     2.05417281
H      0.08787651     0.92982027     2.76432962
H      1.48995474    -0.06445634     3.20137590
      15
Molecule       2151 -1456.39613927   OC1CC=CC1O
O      0.03464548     1.39828487    -0.00081724
C      0.04564315    -0.01672209     0.08091383
C      0.53797128    -0.41510832     1.48907001
C     -0.71172117    -0.87099652     2.20023812
C     -1.75941696    -0.97232582     1.38481745
C     -1.42026953    -0.58034207    -0.03043451
O     -2.31990078     0.36671585    -0.60191622
H     -0.51553471     1.61386310    -0.76476457
H      0.68606940    -0.43685523    -0.70673222
H      1.28088840    -1.22123694     1.44116241
H      1.02525022     0.43630072     1.97618238
H     -0.71994922    -1.11261166     3.25790371
H     -2.75574665    -1.29900825     1.66157181
H     -1.45688607    -1.43881753    -0.71114724
H     -2.44077213     1.05715802     0.06112219
      17
Molecule       2152 -1645.15977268   CC1=CCCC1O
C     -0.31547462     1.51023295     0.08988008
C     -0.08651927     0.03285572     0.03421694
C      0.05389484    -0.74288156    -1.04373564
C      0.30225225    -2.19330072    -0.71079409
C      0.10458267    -2.24072833     0.82640327
C      0.11738343    -0.76770125     1.30784324
O      1.32124671    -0.37733670     1.97772314
H      0.45368687     1.99250710     0.70368057
H     -0.30543261     1.96451906    -0.90456475
H     -1.27970001     1.74235035     0.56041945
H      0.01127795    -0.38351289    -2.06782741
H     -0.38997992    -2.86326379    -1.23409287
H      1.30928371    -2.50579658    -1.02016675
H     -0.86202958    -2.69562729     1.06256929
H      0.87006798    -2.81886842     1.35004779
H     -0.66338039    -0.57882978     2.05296891
H      2.03265388    -0.41989304     1.32845073
      19
Molecule       2153 -1830.93834354   CC1CCC=C1C
C     -0.05659906     1.57449770    -0.02058745
C      0.03367737     0.04491684     0.03489581
C      0.75522748    -0.57432600    -1.19061145
C      1.52164764    -1.80621644    -0.65151813
C      1.62222883    -1.51242714     0.82493872
C      0.82278637    -0.51587209     1.21128204
C      0.62376941    -0.01712162     2.60911634
H      0.94261679     2.02438705    -0.04641206
H     -0.59220956     1.89900652    -0.91910882
H     -0.58799429     1.98311272     0.84508023
H     -0.99566513    -0.34482264     0.09791955
H      0.06922205    -0.81693623    -2.00692778
H      1.47335385     0.15650742    -1.58043238
H      0.96726321    -2.74031897    -0.82511913
H      2.49689801    -1.93878224    -1.13434741
H      2.24647948    -2.09390199     1.49653787
H      1.23434891    -0.57509130     3.32430516
H      0.88041109     1.04525048     2.70204539
H     -0.42656045    -0.10898243     2.91709641
      17
Molecule       2154 -1642.61961435   CC1OCC=C1C
C      0.11713491     1.55569636    -0.10284688
C     -0.02053782     0.04354767     0.08079105
O      0.49972576    -0.62767714    -1.06988876
C      1.45702468    -1.60891156    -0.68282983
C      1.58624200    -1.46146450     0.80471298
C      0.74853881    -0.53020246     1.25269173
C      0.51747001    -0.07958460     2.65899055
H      1.17220184     1.84171904    -0.15345881
H     -0.36964394     1.86209596    -1.03277838
H     -0.35611207     2.09578435     0.72393832
H     -1.09475340    -0.19752962     0.17937671
H      1.10932802    -2.61463916    -0.97312878
H      2.40356884    -1.43215503    -1.21730160
H      2.26508032    -2.05722646     1.40311576
H      1.13329748    -0.64234356     3.36509219
H      0.74740341     0.98555903     2.78309491
H     -0.53381473    -0.20752335     2.94713233
      17
Molecule       2155 -1661.66013416   CC1CCCC1=O
C     -0.24446151     1.53353541     0.02191155
C      0.08317438     0.04446995    -0.03507951
C      0.89618381    -0.45769914    -1.24017343
C      1.50790453    -1.79097780    -0.75687801
C      1.87915468    -1.51943549     0.71001614
C      0.88904492    -0.44659949     1.17867137
O      0.76800120    -0.04078155     2.30646497
H      0.66479484     2.13643107    -0.07661080
H     -0.92936992     1.82263287    -0.78071805
H     -0.70506890     1.78064792     0.98202562
H     -0.85689911    -0.52995515     0.00662247
H      0.29530135    -0.56956766    -2.14642807
H      1.69531147     0.26046467    -1.46705905
H      0.75418382    -2.58513138    -0.81265147
H      2.35883246    -2.11049578    -1.36315175
H      1.85549114    -2.39115609     1.36861662
H      2.88515475    -1.08753135     0.79363881
      16
Molecule       2156 -1555.69951274   CC1CCNC1=O
C     -0.08228215     1.57447135    -0.01287055
C      0.09323835     0.05909779    -0.00972148
C      0.84116058    -0.55054238    -1.20885759
C      1.50752639    -1.81955439    -0.63363147
N      1.69611743    -1.45958701     0.76122156
C      0.89726611    -0.43938251     1.20317952
O      0.83268362    -0.02287451     2.33990453
H      0.87875070     2.07885408    -0.16035350
H     -0.76022453     1.89597691    -0.80931655
H     -0.48719292     1.90207989     0.94803497
H     -0.89529980    -0.41400399     0.08259729
H      0.19624088    -0.77253125    -2.06170089
H      1.61614520     0.14594173    -1.54739962
H      0.85670636    -2.69971873    -0.74196382
H      2.46072058    -2.04907441    -1.12007655
H      2.20589260    -2.02672854     1.41981385
      16
Molecule       2157 -1538.10540224   CC1CCOC1=N
C      0.32049628     1.53904501    -0.03642275
C     -0.06619325     0.05212265     0.01691033
C      0.49059771    -0.78081006    -1.15299152
C      1.82040650    -1.29689960    -0.58672360
O      1.61408277    -1.40559960     0.83109864
C      0.56189528    -0.62539135     1.22357980
N      0.18204953    -0.48354131     2.41940498
H      1.40431319     1.66941032    -0.12889925
H     -0.15252981     2.02812150    -0.89365034
H     -0.00171461     2.04399249     0.87733894
H     -1.15243749    -0.02660349     0.09583374
H     -0.17246623    -1.62232663    -1.37445701
H      0.62431952    -0.20372287    -2.07098814
H      2.10856245    -2.28220031    -0.96026797
H      2.64714305    -0.59970885    -0.77228502
H      0.77958598    -1.01831233     3.05247106
      15
Molecule       2158 -1488.89297214   CC1CCOC1=O
C     -0.36307654     1.47697808     0.02977978
C      0.13499551     0.03603862    -0.02776463
C      1.03263337    -0.35055576    -1.21019265
C      1.87356134    -1.48864720    -0.61630902
O      1.97956119    -1.19878236     0.78889711
C      1.00337249    -0.33370534     1.17790840
O      0.89187287     0.04100477     2.30923067
H      0.47071111     2.18158618    -0.05361926
H     -1.06621127     1.68336155    -0.78216747
H     -0.86301128     1.66213770     0.98363522
H     -0.72686358    -0.64606672     0.01138282
H      0.48377219    -0.65886693    -2.10236185
H      1.67598916     0.49346714    -1.48229112
H      1.38777600    -2.46467732    -0.73579272
H      2.88610560    -1.55112746    -1.02003486
      15
Molecule       2159 -1468.79384385   CC1COCC1=O
C     -0.20797581     1.54726588     0.01107337
C      0.06170316     0.04666124    -0.01876200
C      0.87761923    -0.50599185    -1.19393669
O      1.44918325    -1.72863398    -0.72247603
C      1.81785658    -1.53802167     0.62896054
C      0.89069391    -0.44756659     1.17234987
O      0.84679564    -0.04154753     2.30324430
H      0.71991279     2.11510522    -0.11425094
H     -0.89816673     1.84519518    -0.78328751
H     -0.64259734     1.82803367     0.97401730
H     -0.88755336    -0.50652757     0.03218759
H      0.28545220    -0.74170710    -2.08050757
H      1.66739392     0.20817419    -1.48221751
H      1.71087109    -2.47826696     1.17810945
H      2.86210507    -1.19746651     0.73289707
      15
Molecule       2160 -1470.44105620   CC1OCCC1=O
C      0.08139425     1.45846996    -0.18972213
C     -0.09095761    -0.03440963     0.10484286
O      0.27262766    -0.86569229    -0.99020924
C      1.60656951    -1.34389916    -0.79144371
C      1.74801060    -1.54448438     0.71852966
C      0.79850991    -0.48288945     1.27427243
O      0.75222392    -0.05397136     2.39640177
H      1.11744727     1.69382746    -0.45309161
H     -0.56087204     1.75319756    -1.02319183
H     -0.18835653     2.04090062     0.69573564
H     -1.13974377    -0.24203171     0.34961807
H      1.71422901    -2.26025550    -1.37556071
H      2.34301454    -0.61375649    -1.16060846
H      1.37308858    -2.52823505     1.02520274
H      2.75720822    -1.42535598     1.11656443
      14
Molecule       2161 -1350.79445325   CC1OCOC1=N
C      0.17488197     1.47405875    -0.12562117
C     -0.10907022    -0.01208626     0.08722590
O      0.34749747    -0.82861765    -0.99472641
C      1.57572065    -1.37825248    -0.60707296
O      1.57610800    -1.44558546     0.81907404
C      0.62552104    -0.58549448     1.28601529
N      0.39546255    -0.30802267     2.49287351
H      1.24732898     1.66150896    -0.23714342
H     -0.33628981     1.82851095    -1.02422003
H     -0.18387800     2.03912059     0.73860744
H     -1.18461800    -0.17870455     0.19218016
H      1.66811823    -2.38954847    -1.01338470
H      2.42897334    -0.75968723    -0.92789450
H      1.03501167    -0.80487319     3.11428947
      13
Molecule       2162 -1299.61352594   CC1OCOC1=O
C      0.02142204     1.51194044    -0.05504506
C     -0.03788023    -0.01443011     0.00568427
O      0.62424596    -0.64966692    -1.08254158
C      1.86126783    -1.12555456    -0.61168414
O      1.76413212    -1.25497796     0.80365423
C      0.67537373    -0.56505495     1.23865479
O      0.38658840    -0.43643991     2.38997930
H      1.05604942     1.86816196    -0.06345143
H     -0.47656687     1.86908529    -0.95947242
H     -0.48196091     1.93280777     0.81963200
H     -1.07919068    -0.35247235     0.01417003
H      2.06233123    -2.10851458    -1.04739778
H      2.68375496    -0.43180684    -0.84163353
      16
Molecule       2163 -1553.64316421   CN1CCCC1=O
C     -0.04199346     1.40650620     0.13227048
N     -0.02110239    -0.03218422     0.02685227
C     -1.19762210    -0.80568210    -0.32451978
C     -0.74372730    -2.26569854    -0.10697970
C      0.78136800    -2.20683129    -0.28164980
C      1.14642011    -0.75362115     0.02848860
O      2.25626895    -0.30047521     0.22010950
H      0.97254891     1.73455259     0.36547043
H     -0.36325966     1.87412706    -0.80838910
H     -0.72327956     1.73347299     0.92695418
H     -2.04902861    -0.53158488     0.30927758
H     -1.49559168    -0.61911797    -1.36854147
H     -0.99277876    -2.57694836     0.91166947
H     -1.23764869    -2.95519512    -0.79422998
H      1.33713244    -2.88758434     0.36529413
H      1.08923282    -2.41490282    -1.31315214
      15
Molecule       2164 -1438.93631580   CN1CCNC1=O
C     -0.05304221     1.39861013     0.03012665
N     -0.02080134    -0.03806316     0.15795613
C     -1.18733323    -0.86102272    -0.09847685
C     -0.61401517    -2.28381832     0.06075479
N      0.77711608    -2.06945522    -0.31129925
C      1.14752823    -0.74775959    -0.07592705
O      2.27491736    -0.30152154    -0.08385367
H      0.97104471     1.76209359     0.13145126
H     -0.44806957     1.71618951    -0.94679659
H     -0.67476168     1.84544212     0.81377087
H     -1.99680308    -0.65549989     0.60907998
H     -1.57654148    -0.70009286    -1.11710454
H     -0.72004752    -2.62932599     1.09922605
H     -1.10836478    -3.00485220    -0.59550860
H      1.47509922    -2.76575188    -0.10175285
      14
Molecule       2165 -1372.92169215   CN1CCOC1=O
C     -0.05477298     1.40916866     0.03746932
N     -0.02891842    -0.03187410     0.12747073
C     -1.19785515    -0.85332944    -0.09698139
C     -0.57903427    -2.25705622     0.02930036
O      0.81861117    -2.06740367    -0.21595276
C      1.13099237    -0.74043358    -0.09089701
O      2.25195382    -0.31501922    -0.16326756
H      0.97351517     1.76488973     0.11671683
H     -0.47650093     1.74787322    -0.91959191
H     -0.65094031     1.83896183     0.84955739
H     -1.97816862    -0.67508224     0.65025789
H     -1.63350310    -0.67507225    -1.09260406
H     -0.70953668    -2.66535999     1.03762353
H     -0.96888500    -2.97091203    -0.69841958
      14
Molecule       2166 -1365.40914879   NC1CCOC1=O
N      0.20363136     1.34501906     0.47060392
C     -0.07747956     0.02186212    -0.05891140
C     -1.55639373    -0.27805962    -0.31291066
C     -1.47631108    -1.37482852    -1.38236215
O     -0.27786256    -1.09949980    -2.13733428
C      0.55317176    -0.29348368    -1.42670944
O      1.60295755     0.09742749    -1.85040703
H      1.21279531     1.47503370     0.48902564
H     -0.14354372     2.04626021    -0.18017873
H      0.32984439    -0.71833034     0.64491381
H     -2.10265142    -0.59240493     0.57750072
H     -2.04871133     0.61372858    -0.71767628
H     -1.38682222    -2.37363028    -0.93918212
H     -2.31405346    -1.37685445    -2.08208617
      15
Molecule       2167 -1474.87943068   OC1CCCC1=O
O      0.40456640     1.13260651     0.59858567
C     -0.06698858    -0.05749411     0.03595407
C     -1.56231892    -0.10310342    -0.29751086
C     -1.65605798    -1.29169128    -1.28480392
C     -0.38270638    -1.18422896    -2.15500378
C      0.58268671    -0.35394482    -1.31591215
O      1.65026278     0.10381124    -1.64352231
H      1.24410822     1.31696916     0.15011206
H      0.16591740    -0.92380192     0.68747145
H     -2.19644137    -0.22564470     0.58272345
H     -1.84207847     0.83686249    -0.78768292
H     -1.65484613    -2.23543122    -0.72893189
H     -2.57299804    -1.27008813    -1.87695736
H      0.05903555    -2.14501771    -2.43453686
H     -0.56150088    -0.63902157    -3.08878777
      14
Molecule       2168 -1369.04556616   OC1CCNC1=O
O      0.07990592     1.38271035     0.24203912
C      0.00430630    -0.00390618     0.04613941
C     -1.42245219    -0.55148568    -0.06104015
C     -1.25834780    -1.79250440    -0.97060195
N     -0.10018888    -1.44065893    -1.78498257
C      0.62716128    -0.40232857    -1.29853868
O      1.58094331     0.15450315    -1.80534330
H      0.84581133     1.67076375    -0.27759655
H      0.55812250    -0.54440356     0.83486515
H     -1.87809782    -0.79525695     0.89983129
H     -2.03860082     0.20360421    -0.55833178
H     -1.07284620    -2.70196893    -0.38324044
H     -2.13870027    -1.97211778    -1.59446044
H      0.15194164    -1.91152563    -2.63919906
      14
Molecule       2169 -1352.73596755   OC1CCOC1=N
O      0.37806396     1.10314006     0.60207481
C     -0.01466176    -0.11243476     0.03001371
C     -1.50864799    -0.21948463    -0.29599815
C     -1.49245855    -1.25223356    -1.42928745
O     -0.23875293    -1.04214144    -2.12607720
C      0.60623851    -0.33660943    -1.33732424
N      1.73672261     0.12672762    -1.65389396
H      1.21903778     1.32846792     0.17622193
H      0.27774637    -0.96150037     0.67361873
H     -2.12639465    -0.52788967     0.54882312
H     -1.86005060     0.75243164    -0.65541069
H     -1.51092791    -2.28152232    -1.05248006
H     -2.29649034    -1.13082226    -2.15734517
H      1.98771852    -0.08334537    -2.61962489
      13
Molecule       2170 -1301.05052263   OC1CCOC1=O
O      0.30044800     1.17490320     0.58952358
C     -0.03720848    -0.06771873     0.03934665
C     -1.52618958    -0.26663886    -0.23840836
C     -1.48049453    -1.27417132    -1.39767906
O     -0.26324370    -0.97898895    -2.12504494
C      0.56690521    -0.24699073    -1.35393249
O      1.60891619     0.21304985    -1.72989941
H      1.14458461     1.42455242     0.18650084
H      0.33998707    -0.89751998     0.66416151
H     -2.09642447    -0.63422136     0.61583102
H     -1.95294336     0.68647336    -0.56492847
H     -1.42828738    -2.31036359    -1.04571403
H     -2.31013824    -1.18231713    -2.10012435
      14
Molecule       2171 -1346.31717319   OC1CNCC1=O
O      0.32301812     1.20416502     0.51902543
C     -0.06260721    -0.04857080     0.03453757
C     -1.55749586    -0.23952355    -0.27363933
N     -1.61097272    -1.37257600    -1.22134042
C     -0.42805892    -1.24893016    -2.08656235
C      0.55542500    -0.35494693    -1.33034505
O      1.58272448     0.13802517    -1.72368202
H      1.13391738     1.43616605     0.04104121
H      0.25202588    -0.86037017     0.71935226
H     -2.16780371    -0.44762531     0.60633940
H     -1.94616564     0.66815420    -0.75185796
H     -1.55944650    -2.24089851    -0.70055026
H      0.01151849    -2.21765456    -2.34085197
H     -0.67935358    -0.75302778    -3.03433712
      13
Molecule       2172 -1280.27556664   OC1COCC1=O
O      0.26690744     1.28610573     0.44920568
C     -0.01586720    -0.02424440     0.05487770
C     -1.49316008    -0.34210647    -0.20429441
O     -1.45063564    -1.49935846    -1.04661204
C     -0.39460529    -1.33029619    -1.97780090
C      0.57382475    -0.35929690    -1.31486723
O      1.55827636     0.15954750    -1.77457996
H      1.05844048     1.55062116    -0.04283193
H      0.37862621    -0.76443750     0.77408826
H     -2.06295122    -0.60634846     0.68720326
H     -1.97474650     0.51312340    -0.70282954
H      0.06430790    -2.29985315    -2.19598894
H     -0.74094734    -0.89285096    -2.92805358
      21
Molecule       2173 -1957.80318791   CC1CCCC1C
C      0.27703200     1.61127966    -0.20540245
C      0.02525738     0.11285195     0.00932201
C      0.50166319    -0.72609786    -1.22041671
C      1.57228827    -1.71475995    -0.69864174
C      2.07344677    -1.07408847     0.60267182
C      0.78813305    -0.50303919     1.22457047
C      1.00618763     0.41106690     2.42981882
H      1.34399659     1.82786696    -0.33436300
H     -0.23550849     1.95549660    -1.11014393
H     -0.08812649     2.21497784     0.63116666
H     -1.05176355    -0.01981215     0.16159909
H     -0.32676466    -1.24552820    -1.71065167
H      0.93687428    -0.05987263    -1.97341447
H      1.11566614    -2.68573956    -0.47262708
H      2.36684151    -1.89882593    -1.42748905
H      2.58914687    -1.77849283     1.26322152
H      2.77873218    -0.26059196     0.38379231
H      0.19420009    -1.36359636     1.56481802
H      1.63924938     1.26888633     2.18088288
H      0.05841531     0.79864421     2.81977042
H      1.49736935    -0.13407463     3.24303839
      19
Molecule       2174 -1773.55385762   CC1CCCC1O
C     -0.19356612     1.53906561     0.03619482
C      0.06560854     0.03456415     0.06273896
C      0.83421405    -0.51502592    -1.15979186
C      1.46561993    -1.85587108    -0.69201887
C      1.25470795    -1.90346444     0.84648672
C      0.91040714    -0.46154422     1.24734497
O      2.07524081     0.36003601     1.31226420
H      0.74978414     2.09073028     0.03184794
H     -0.76259907     1.82149307    -0.85587280
H     -0.76742072     1.86084332     0.91212847
H     -0.89697362    -0.49111090     0.13280125
H      0.18355838    -0.63622121    -2.03056045
H      1.61830192     0.19527299    -1.43886352
H      0.99751248    -2.71769327    -1.17582508
H      2.52783595    -1.89371792    -0.94612978
H      0.41379322    -2.55777215     1.10373878
H      2.12709755    -2.28275441     1.38994085
H      0.35778235    -0.41244673     2.19786323
H      2.66551761    -0.01597223     1.97193580
      19
Molecule       2175 -1771.46550611   CC1CCOC1C
C      0.14063336     1.61283294    -0.16506833
C     -0.01334280     0.09694378     0.00197985
C      0.67559393    -0.68813808    -1.14118863
C      2.06443768    -1.05814756    -0.55424914
O      2.08885898    -0.57414183     0.78380610
C      0.73859313    -0.46987271     1.22728821
C      0.70617850     0.32813998     2.51916575
H      1.19690957     1.90102924    -0.17523071
H     -0.30553165     1.94090061    -1.10944605
H     -0.35143375     2.16417521     0.64193757
H     -1.07779897    -0.15388456     0.05978015
H      0.11129558    -1.59096214    -1.39078252
H      0.75683450    -0.09291382    -2.05439614
H      2.21899398    -2.14736207    -0.56851965
H      2.89799627    -0.59493592    -1.09122431
H      0.34146436    -1.48248936     1.42781676
H      1.13845050     1.32222792     2.38090406
H     -0.32272905     0.43881963     2.87603604
H      1.28239415    -0.18698302     3.29266111
      19
Molecule       2176 -1767.99098618   CC1COCC1C
C      0.16495839     1.59434456    -0.18020401
C      0.02159986     0.08223991     0.02137547
C      0.61726266    -0.71757696    -1.17469557
O      1.53748861    -1.66644179    -0.64930256
C      2.02258796    -1.13224409     0.56875922
C      0.79246947    -0.51153795     1.24297369
C      1.10927897     0.43712543     2.39738275
H      1.21447434     1.89216453    -0.28266178
H     -0.35170507     1.90693327    -1.09414274
H     -0.26623522     2.15972945     0.65125770
H     -1.04375432    -0.14551345     0.12649018
H     -0.13517954    -1.26808202    -1.74742319
H      1.13314621    -0.03210762    -1.86660182
H      2.47682989    -1.94741164     1.13920379
H      2.79744935    -0.36462242     0.38887628
H      0.19379647    -1.34295626     1.63346085
H      1.74265608     1.27159980     2.08052362
H      0.19769459     0.85730453     2.83438493
H      1.63916488    -0.09368041     3.19565294
      17
Molecule       2177 -1582.97797686   CC1COCC1O
C     -0.49197752     1.43095794     0.05270613
C      0.13984992     0.04279208     0.01233911
C      1.20583874    -0.15931595    -1.07297637
O      1.96478128    -1.29901788    -0.67359031
C      1.78336605    -1.52479444     0.72081183
C      0.93394081    -0.36696165     1.26447576
O      1.72550210     0.74744943     1.65822464
H      0.26361543     2.19410371     0.25054783
H     -0.97946260     1.66280516    -0.89999194
H     -1.25116563     1.49665948     0.83849168
H     -0.64089887    -0.71492501    -0.13195023
H      0.78070052    -0.35790391    -2.06226744
H      1.85394409     0.72679281    -1.14347972
H      1.27882513    -2.49008093     0.87580592
H      2.76121783    -1.57219343     1.22023993
H      0.28160779    -0.69121756     2.08792922
H      2.33773635     0.45599052     2.34035697
      17
Molecule       2178 -1585.43530394   CC1OCCC1O
C      0.02993958     1.56736568    -0.03293881
C      0.04989949     0.05439942     0.11556355
O      0.53637927    -0.54360038    -1.09416217
C      1.45003673    -1.59589904    -0.79676565
C      1.27797091    -1.89177452     0.69776186
C      0.93539932    -0.49928595     1.24479842
O      2.08995058     0.32164109     1.36271773
H      1.04329649     1.95188454    -0.15646407
H     -0.56593034     1.84338947    -0.90695501
H     -0.41661001     2.03419656     0.85105313
H     -0.97615775    -0.30716133     0.29347118
H      1.22254906    -2.45736200    -1.43401310
H      2.47669374    -1.26875688    -1.01216381
H      0.43935694    -2.57590371     0.86723491
H      2.16902164    -2.32440651     1.16234303
H      0.38491898    -0.53768552     2.19506900
H      2.67771721    -0.08359642     2.00746548
      17
Molecule       2179 -1586.97395716   CC1OCOC1C
C     -0.07121679     1.56598756    -0.14217085
C      0.10872829     0.06659072    -0.00673392
O      0.96460991    -0.41381895    -1.04267621
C      1.32948803    -1.69847923    -0.61955281
O      1.46194645    -1.65894330     0.78955779
C      0.80854999    -0.47351494     1.26596555
C      1.84303699     0.44791136     1.90200882
H      0.88871883     2.08533503    -0.09788567
H     -0.54405829     1.79999853    -1.09963994
H     -0.71413192     1.94707253     0.65723455
H     -0.87237412    -0.43078144    -0.09480086
H      0.55730157    -2.43896486    -0.89889158
H      2.28646747    -1.96669992    -1.07982642
H      0.06142890    -0.76801447     2.01391986
H      2.56470935     0.79481060     1.15686828
H      1.36945407     1.31780686     2.36855060
H      2.38921284    -0.09933445     2.67500691
      17
Molecule       2180 -1588.68454798   OC1CCCC1O
O      0.06274988     1.34908636    -0.20848881
C      0.00680187    -0.05186675    -0.02951490
C      0.71725987    -0.58956722     1.22255852
C      0.11539127    -1.99200212     1.37923620
C     -1.38351886    -1.78508787     1.06107248
C     -1.45735403    -0.58506832     0.09382660
O     -2.29795432     0.41353293     0.67248924
H     -0.38767878     1.72886007     0.55598266
H      0.47144133    -0.48112951    -0.92454973
H      1.80616754    -0.57558606     1.13223777
H      0.44524774     0.03539650     2.08402620
H      0.57082521    -2.67431878     0.65120568
H      0.27846846    -2.42596910     2.36895374
H     -1.85923346    -2.68168661     0.65666628
H     -1.93248428    -1.50553018     1.96545964
H     -1.85205405    -0.87074783    -0.88962480
H     -2.40881674     1.10066862     0.00555876
      15
Molecule       2181 -1397.36883355   OC1COCC1O
O     -0.17542993     1.47341720     0.30234299
C     -0.01653792     0.06922543     0.11667424
C      0.58533133    -0.53287502     1.40079684
O     -0.25846093    -1.60815626     1.79361459
C     -1.57305236    -1.25478544     1.40321573
C     -1.40943271    -0.63641603     0.00311235
O     -2.43788657     0.24164674    -0.38608285
H     -0.36026054     1.85838147    -0.56115861
H      0.60667913    -0.12565518    -0.76270537
H      1.59423154    -0.93089669     1.27098731
H      0.61109427     0.25727175     2.16638213
H     -2.19062457    -2.15507903     1.42431337
H     -2.01564873    -0.50702340     2.08459584
H     -1.36978374    -1.42792966    -0.75035324
H     -2.30871811     1.04166890     0.14098298
      15
Molecule       2182 -1457.26398486   CC1C(O)CC1=O
C      0.03686182     1.63709834    -0.00810230
C      0.13126425     0.11923043    -0.01221982
C      0.80882224    -0.63774714    -1.20004392
O      1.69004962     0.24298557    -1.86513391
C      1.53300687    -1.58320205    -0.18988066
C      1.14332783    -0.58039035     0.91312454
O      1.53607867    -0.36629023     2.02200124
H      0.99384918     2.08342401    -0.28459248
H     -0.72101323     1.98985969    -0.71392236
H     -0.23415665     1.98928384     0.99142673
H     -0.85146755    -0.33343350     0.17721342
H      0.12252378    -1.12590620    -1.90193658
H      2.23029947    -0.27257498    -2.47200475
H      1.03527568    -2.54934984    -0.05537608
H      2.60215576    -1.74634512    -0.34760099
      17
Molecule       2183 -1644.15324749   CC1CC(=O)C1C
C     -0.25525871     1.53680074    -0.09725372
C      0.02204645     0.03793592    -0.03234909
C      1.23105632    -0.40994618    -0.91747216
C      2.05432372    -0.52203484     0.37567710
O      3.22665111    -0.52980836     0.62000859
C      0.79267706    -0.45521938     1.25033966
C      0.83219129     0.34273527     2.54599095
H      0.65973252     2.12325678     0.04513996
H     -0.66903427     1.80840288    -1.07388708
H     -0.97252207     1.84787649     0.66897405
H     -0.89874189    -0.51828644    -0.22256784
H      1.09133880    -1.38570689    -1.39382819
H      1.60158990     0.29540189    -1.66632590
H      0.49016601    -1.49004225     1.46232117
H      1.12723092     1.38149784     2.37353087
H     -0.14266681     0.34430057     3.04399827
H      1.56225639    -0.09654388     3.23227752
      15
Molecule       2184 -1456.95964277   CC1CC(=O)C1O
C     -0.20138637     1.48921370     0.09203389
C     -0.00762125    -0.01903157    -0.00166083
C      1.21729090    -0.45121132    -0.87820766
C      2.00093910    -0.52048151     0.43776091
O      3.11998381    -0.23986996     0.76858192
C      0.71874350    -0.63499372     1.26060673
O      0.67673129    -0.00441637     2.50360340
H      0.74588321     2.00406313     0.28962352
H     -0.60757898     1.88901655    -0.84205587
H     -0.88692848     1.74100470     0.90562038
H     -0.94489939    -0.51974969    -0.25101787
H      1.08897365    -1.43388197    -1.34073448
H      1.59231687     0.25377768    -1.62285848
H      0.41694822    -1.68610299     1.36654562
H      1.52418972     0.44197420     2.62434090
      16
Molecule       2185 -1539.42505466   CC1CC(=O)N1C
C     -0.05274843     1.60891948     0.02114356
C      0.02526429     0.08906256     0.00175088
C      0.72197189    -0.58159558    -1.22105997
C      1.73182537    -1.14246145    -0.19453625
O      2.69902844    -1.85953633    -0.21520367
N      1.08620553    -0.50127117     0.83387589
C      1.30204433    -0.53332205     2.25626025
H      0.91813009     2.05145830    -0.22421081
H     -0.78874690     1.96153773    -0.70852733
H     -0.35826025     1.97925663     1.00554213
H     -0.95916115    -0.34454145     0.22410462
H      0.13960837    -1.34345834    -1.74221140
H      1.15271304     0.11160665    -1.94690945
H      2.19586564    -1.13464256     2.43976651
H      1.46370076     0.47054104     2.66662594
H      0.45515426    -0.99107083     2.78384760
      16
Molecule       2186 -1516.03024663   CC1N(C)CC1=O
C      0.01799195     1.59516364    -0.03667510
C      0.08019133     0.07847771     0.03407556
N      0.68557130    -0.62869925    -1.12507190
C     -0.20613064    -1.25403212    -2.07816471
C      1.50730365    -1.51188598    -0.26821119
C      1.15389927    -0.59136863     0.90829048
O      1.56064263    -0.42993860     2.01902096
H      0.99521099     2.00728036    -0.30145140
H     -0.70827317     1.92269458    -0.78743828
H     -0.28529300     2.00376504     0.93218615
H     -0.90906563    -0.33530139     0.30704697
H     -0.81344547    -0.49059199    -2.57470806
H      0.37419633    -1.77019909    -2.84958110
H     -0.89099711    -1.99023516    -1.61463041
H      1.09102183    -2.52355445    -0.12052779
H      2.56184926    -1.60035995    -0.54995081
      16
Molecule       2187 -1539.93145480   CC1NC(=O)C1C
C     -0.06365566     1.58260026    -0.12195514
C      0.03436529     0.06888593     0.00010694
N      1.08095202    -0.56151154    -0.81825173
C      1.76256737    -1.14205597     0.22300291
O      2.74731252    -1.83046625     0.27474342
C      0.76054265    -0.55372633     1.24908087
C      1.34194604     0.34888490     2.32836798
H      0.90842624     2.06027365     0.02553282
H     -0.43090121     1.86526674    -1.11442315
H     -0.76555368     1.98402877     0.61637114
H     -0.95220077    -0.38060662    -0.16888252
H      1.20236143    -0.63683881    -1.81793261
H      0.16267805    -1.35009029     1.70310085
H      1.96634242     1.14196262     1.90767257
H      0.55367994     0.81580946     2.92769972
H      1.97144758    -0.24226840     2.99995505
      14
Molecule       2188 -1351.71814719   CC1NC(=O)C1O
C      0.00579980     1.55483172     0.00332117
C     -0.00598915     0.03599274     0.04016699
N      1.02635488    -0.62886235    -0.78221930
C      1.75849144    -1.11715774     0.26526098
O      2.83218043    -1.65345908     0.36235116
C      0.68858263    -0.63424069     1.27650162
O      1.14817391     0.23818524     2.27453738
H      0.99452003     1.94277874     0.25730340
H     -0.27520554     1.92002956    -0.98997052
H     -0.71156103     1.95406374     0.72651791
H     -1.00994443    -0.35367920    -0.16009118
H      1.24313782    -0.56222742    -1.76690250
H      0.09614134    -1.45639234     1.69932269
H      2.04586294    -0.03384922     2.49849275
      16
Molecule       2189 -1526.78450391   CC1OC(=N)C1C
C      0.17370486     1.48551478    -0.23988257
C     -0.05630350     0.03307806     0.11439356
O      0.61450952    -0.87078635    -0.83508307
C      1.36143110    -1.44581710     0.16944621
N      2.24838908    -2.33195767     0.12376006
C      0.73884339    -0.62432600     1.28146930
C      1.67872317     0.20077690     2.15168071
H      1.23952880     1.72031723    -0.29811283
H     -0.27851647     1.71096574    -1.21021815
H     -0.28709945     2.13762965     0.50953107
H     -1.12591833    -0.19894161     0.12996910
H      2.40545353    -2.65120255    -0.83389737
H      0.09162568    -1.24063907     1.91281303
H      2.35053867     0.82240650     1.55425750
H      1.11911623     0.85157162     2.83096116
H      2.29891088    -0.46815202     2.75469104
      15
Molecule       2190 -1404.06122204   CC1OC(=N)C1N
C     -0.26814462     1.49309695    -0.05341186
C      0.07271673     0.02202602     0.01498375
O      1.25327515    -0.31470719    -0.79922213
C      1.98391829    -0.67556334     0.31161557
N      3.19357496    -0.98465519     0.43627600
C      0.81651657    -0.50154713     1.27970204
N      0.91450470     0.36235899     2.43447030
H      0.59074229     2.11503677     0.21500113
H     -0.58318648     1.76494791    -1.06487884
H     -1.08326320     1.71794272     0.64052834
H     -0.77136462    -0.59697380    -0.30309359
H      3.68076565    -0.95879458    -0.46158007
H      0.42155602    -1.46947056     1.59958255
H      1.28510427    -0.15733140     3.22266484
H      1.57037635     1.11788334     2.26249115
      14
Molecule       2191 -1338.70171828   CC1OC(=N)C1O
C     -0.25259904     1.49278234     0.04646012
C      0.06558593     0.01771959     0.02772445
O      1.28268954    -0.28020196    -0.76360847
C      1.95259538    -0.71463199     0.35040787
N      3.15101746    -1.03210907     0.54269894
C      0.76128372    -0.58834309     1.27854384
O      0.91890178     0.26223553     2.38375305
H      0.57312882     2.06320314     0.47627696
H     -0.44918950     1.85044637    -0.96814676
H     -1.14334907     1.67210543     0.65650500
H     -0.76267953    -0.58025292    -0.36139917
H      3.71127107    -0.94507779    -0.30679616
H      0.33845799    -1.55668378     1.57610953
H      1.84012845     0.19777278     2.66120571
      15
Molecule       2192 -1477.84190288   CC1OC(=O)C1C
C     -0.27854169     1.51882710    -0.08883482
C      0.07370764     0.05007658    -0.00794479
O      1.29125284    -0.25811326    -0.78138640
C      1.94358444    -0.72745655     0.32876826
O      3.06172610    -1.12665723     0.40173270
C      0.75267631    -0.51823024     1.26831928
C      0.98076553     0.34920560     2.50019779
H      0.55131195     2.14901864     0.24092074
H     -0.52285043     1.78985978    -1.11989145
H     -1.15134502     1.73501508     0.53595016
H     -0.74506234    -0.57152033    -0.38148412
H      0.32532316    -1.48231542     1.56120130
H      1.43024864     1.31303528     2.24801622
H      0.04094116     0.53635362     3.02847092
H      1.65984457    -0.16198710     3.18833103
      14
Molecule       2193 -1354.65928407   CC1OC(=O)C1N
C     -0.25960240     1.50706228    -0.05363175
C      0.05645549     0.03067306     0.01797307
O      1.22537305    -0.32776745    -0.80450255
C      1.96523851    -0.69857346     0.29005713
O      3.11208346    -1.01307551     0.32444310
C      0.79558692    -0.49674101     1.27948353
N      0.91648074     0.36187902     2.43278897
H      0.61429783     2.11491264     0.19848987
H     -0.58333660     1.77990222    -1.06174461
H     -1.06057279     1.74916612     0.65078237
H     -0.79682328    -0.57764144    -0.29371677
H      0.39959823    -1.46476184     1.59874027
H      1.28149028    -0.15694662     3.22345092
H      1.56339749     1.12451714     2.26155991
      13
Molecule       2194 -1288.35663358   CC1OC(=O)C1O
C     -0.24425198     1.50487760     0.03224960
C      0.06284313     0.02657241     0.03585769
O      1.27706289    -0.29034902    -0.75263338
C      1.95056989    -0.72604762     0.35222267
O      3.08844637    -1.06185121     0.44476387
C      0.74382799    -0.56608123     1.29167273
O      0.89305764     0.31829736     2.36918189
H      0.59015020     2.07700839     0.44208894
H     -0.44743414     1.84423727    -0.98704710
H     -1.12805723     1.70129564     0.64682123
H     -0.76758548    -0.57080007    -0.34781398
H      0.32384430    -1.53358588     1.59987747
H      1.67630546     0.05208937     2.86390186
      13
Molecule       2195 -1269.56460751   OC1CC(=O)C1O
O     -0.16679685     1.39985517    -0.07761262
C      0.00819581    -0.00228141     0.02485384
C      0.18828015    -0.47548321     1.49314108
C     -1.35492957    -0.57639811     1.56609446
O     -2.15284224    -0.50555807     2.45035133
C     -1.43857334    -0.59950171     0.01270397
O     -2.44056326     0.05748181    -0.68238074
H      0.65328229     1.83901740     0.16690398
H      0.71493884    -0.38367655    -0.71883058
H      0.67115516    -1.45454608     1.57498390
H      0.66170337     0.22233577     2.18708338
H     -1.41411975    -1.64413039    -0.32128916
H     -2.31192005     1.00132522    -0.52278236
      17
Molecule       2196 -1645.64546501   CC1CC(C)C1=O
C     -1.06866584     1.20013466    -0.31260244
C     -0.11777208     0.01360777    -0.37599361
C      0.90863683    -0.12942830    -1.54689661
C      2.03550168    -0.51416242    -0.53341543
C      3.42424804     0.09890803    -0.64107378
C      1.09702516     0.00803896     0.56907183
O      1.27970075     0.42237966     1.67867066
H     -0.52867305     2.14293291    -0.44802107
H     -1.83777675     1.13557468    -1.08881182
H     -1.56803610     1.24087244     0.66006804
H     -0.66904447    -0.92675749    -0.24502501
H      0.67253220    -0.86218197    -2.31980971
H      1.11047178     0.83565464    -2.02164263
H      2.10437806    -1.60652901    -0.44778363
H      3.36577509     1.18839270    -0.73274200
H      4.01452455    -0.12742933     0.25193411
H      3.96267464    -0.28613735    -1.51287505
      15
Molecule       2197 -1457.23135437   CC1CC(O)C1=O
C      0.10834882     1.58652431    -0.03342081
C      0.09088233     0.06648567    -0.00002183
C      0.68487777    -0.77020615    -1.18406499
C      1.30905711    -1.77933619    -0.15321398
O      2.58500405    -2.31197890    -0.32987411
C      1.14754946    -0.64281328     0.85799186
O      1.87291846    -0.28123074     1.74465594
H      1.11097188     1.95981791    -0.26360538
H     -0.58225925     1.97248844    -0.78939319
H     -0.18416208     1.99805637     0.93710043
H     -0.90768011    -0.30950571     0.25230789
H     -0.01899371    -1.18597532    -1.90516525
H      1.47267520    -0.21972718    -1.70473873
H      0.59431892    -2.59104001     0.03567351
H      3.18663744    -1.79173668     0.21787452
      16
Molecule       2198 -1537.86381110   CC1CN(C)C1=O
C     -0.09158767     1.59567350     0.05859440
C      0.02151145     0.08068001    -0.04218527
C      0.83398895    -0.51897316    -1.23284345
N      1.74800778    -1.09011578    -0.24266049
C      2.93787764    -1.88890870    -0.36533528
C      1.09691115    -0.58353980     0.85496582
O      1.32944303    -0.65120054     2.03512624
H      0.88111286     2.07550399    -0.09328011
H     -0.78751370     1.99407938    -0.68655734
H     -0.45350285     1.88271553     1.05023386
H     -0.95583963    -0.39488880     0.08207539
H      0.31022853    -1.26469965    -1.84211905
H      1.30020769     0.22454279    -1.89094640
H      3.71842935    -1.36805977    -0.93412793
H      3.30941042    -2.08450205     0.64359368
H      2.73250225    -2.84735028    -0.85837855
      16
Molecule       2199 -1521.07793280   CC1NC(C)C1=O
C     -0.79915119     1.32921296    -0.38430527
C      0.00095828     0.04298496    -0.24855094
N      1.27789838    -0.02840055    -1.01790663
C      2.05835280    -0.52804913     0.15206023
C      3.38127634     0.16892697     0.42970207
C      0.84234342    -0.16556367     1.02343403
O      0.65219851    -0.02869021     2.19505400
H     -0.15409927     2.19872188    -0.23306105
H     -1.24894045     1.40589169    -1.37907051
H     -1.60171341     1.35291451     0.35953387
H     -0.65395784    -0.83038887    -0.39988692
H      1.25369655    -0.66726463    -1.80425727
H      2.19625703    -1.62147152     0.15509978
H      3.24931380     1.25409905     0.42962238
H      3.77032305    -0.13809075     1.40558500
H      4.12396493    -0.08538404    -0.33285113
      15
Molecule       2200 -1457.94671516   CC1OC(C)C1=O
C     -0.26711892     1.27212325    -1.42803201
C      0.25361134    -0.05917679    -0.91787254
O      1.63831472    -0.32462976    -1.25895791
C      2.05132981    -0.54670042     0.11374426
C      3.20508226     0.33049671     0.56448005
C      0.63189174    -0.17206578     0.56695595
O      0.08244071     0.01009823     1.61052832
H      0.36156398     2.09773554    -1.08376548
H     -0.28062966     1.27918814    -2.52177504
H     -1.28756029     1.43350860    -1.06715411
H     -0.39801045    -0.88348386    -1.24408883
H      2.27689177    -1.60889090     0.29089778
H      2.97501338     1.38899327     0.41598494
H      3.40663416     0.16047589     1.62657627
H      4.10836807     0.08894989    -0.00317851
      14
Molecule       2201 -1348.37728678   CN1CC(O)C1=O
C     -0.02914942     1.41059077    -0.06045625
N     -0.01081328    -0.02786265    -0.00375996
C     -1.08417997    -1.02871962    -0.05274852
C      0.02323580    -2.11740362    -0.00668369
O      0.04169056    -2.96189507    -1.12926916
C      1.01964475    -0.92779942    -0.04771846
O      2.21640617    -0.80772780    -0.13151233
H      1.00711518     1.75674989    -0.05328607
H     -0.51556746     1.77057171    -0.97560657
H     -0.55290960     1.83873334     0.80247449
H     -1.77000073    -0.99653145     0.80016461
H     -1.64602263    -1.03508773    -0.99235045
H      0.05016419    -2.67826665     0.93753076
H      0.96047726    -3.20969723    -1.28434858
      13
Molecule       2202 -1268.60702806   OC1CC(O)C1=O
O      0.18653154     1.38877428     0.10835220
C      0.08838772     0.00271978     0.06556459
C     -1.30996765    -0.72654313     0.02575344
C     -0.73445017    -1.76170214    -1.01638386
O     -1.48972958    -2.20569446    -2.09574782
C      0.28319667    -0.65878085    -1.29638636
O      0.60619512    -0.16492757    -2.34737336
H      0.23364677     1.69857786    -0.80585255
H      0.71190463    -0.43303839     0.85338743
H     -1.67157682    -1.13589757     0.96832383
H     -2.06661198    -0.08970541    -0.43734137
H     -0.30883294    -2.62181938    -0.48877625
H     -1.30884003    -1.60861715    -2.83381553
      17
Molecule       2203 -1570.54262172   CC1C(O)CC1O
C     -0.12260415     1.51098186    -0.00043098
C     -0.00580685    -0.01161896     0.00913775
C      1.14045085    -0.57505008    -0.87771884
O      1.53192355     0.27873838    -1.92772420
C      2.04274571    -0.67967802     0.38331639
C      0.74833423    -0.59187405     1.23894318
O      0.73535991     0.24456895     2.37250058
H      0.83740014     1.99894687     0.18189088
H     -0.49160612     1.85363128    -0.97058985
H     -0.81648327     1.83970948     0.77755080
H     -0.98822788    -0.45530544    -0.17638765
H      0.88411913    -1.57311097    -1.26112899
H      2.28589681    -0.11908182    -2.37409191
H      2.68697756    -1.55605050     0.49568007
H      2.63463521     0.23227907     0.50025533
H      0.37453305    -1.59496777     1.48973489
H      1.27938311    -0.16291701     3.05365717
      21
Molecule       2204 -1942.97200161   CC1CC(C)C1C
C     -1.32269826     0.60707056    -1.27408768
C     -0.13525991    -0.23669565    -0.83377039
C      1.29421460     0.16126889    -1.28914627
C      1.82855699    -0.32491802     0.08462257
C      2.98606039     0.41350284     0.74093793
C      0.37106346    -0.20616506     0.64954855
C      0.06703923     1.07562004     1.42278662
H     -1.18540701     1.66503589    -1.02818585
H     -1.46361273     0.53872280    -2.35886688
H     -2.25271356     0.27259909    -0.80013823
H     -0.31816756    -1.28112920    -1.11255612
H      1.69564584    -0.30665670    -2.19248356
H      1.39214261     1.24806478    -1.39414992
H      2.08205243    -1.38895680     0.00992336
H      2.78787642     1.48653942     0.82995293
H      3.19199780     0.02799924     1.74612668
H      3.90214377     0.29767213     0.15047339
H      0.04989047    -1.06123635     1.25417667
H      0.36289310     1.97760231     0.87675483
H     -1.00424350     1.15834100     1.63472303
H      0.59466023     1.08652965     2.38242391
      19
Molecule       2205 -1757.13256233   CC1CC(C)C1O
C      0.55753263     1.50139010    -0.02275741
C      0.00466390     0.07938661     0.02377264
C      0.68655058    -0.94164324    -0.93793456
C      1.40126038    -1.62578307     0.26767514
C      2.89926855    -1.35774304     0.38620458
C      0.48573414    -0.79624317     1.22846966
O      1.04420538    -0.17666415     2.36223588
H      1.65360025     1.52463615     0.00028456
H      0.25011352     2.00390650    -0.94582390
H      0.19247347     2.09392483     0.82238718
H     -1.08510235     0.12442231    -0.06734307
H     -0.02189274    -1.59545247    -1.45226545
H      1.35184305    -0.50421338    -1.68926968
H      1.23221560    -2.70489813     0.33735474
H      3.14518029    -0.29650350     0.26077101
H      3.28060945    -1.67651935     1.36170228
H      3.45030295    -1.90335394    -0.38693889
H     -0.33150680    -1.40997067     1.61733854
H      1.77427740     0.38010165     2.07428085
      19
Molecule       2206 -1757.13005229   CC1CC(O)C1C
C     -0.04652524     1.57417547    -0.07473738
C      0.06704577     0.05909966     0.01144090
C      1.06936103    -0.67839079    -0.92076260
C      1.34376139    -1.66443270     0.24398916
O      2.66856542    -2.06277402     0.51587071
C      0.76585842    -0.62202308     1.23977568
C      1.82903609     0.21150105     1.95182981
H      0.92768874     2.06176238     0.03020478
H     -0.46314802     1.87568584    -1.04244247
H     -0.70487739     1.97203977     0.70586779
H     -0.92954759    -0.37991488    -0.11155287
H      0.69841601    -1.08062460    -1.86762345
H      1.95631205    -0.06715777    -1.11617128
H      0.67889140    -2.53809896     0.17439656
H      2.95667337    -2.65124856    -0.18882332
H      0.07873302    -1.03623899     1.98436005
H      2.55453684     0.64356408     1.25680466
H      1.36797492     1.03037917     2.51359217
H      2.38991518    -0.41116678     2.65411610
      17
Molecule       2207 -1573.52329169   CC1CC(O)C1O
C      0.10720759     1.57425865    -0.06390576
C      0.08306475     0.05548991     0.01800899
C      0.98349769    -0.77282973    -0.94529152
C      1.29094215    -1.73950801     0.23269621
O      2.60343808    -2.19010352     0.43038435
C      0.77637847    -0.64199677     1.21942376
O      1.86436935     0.14778198     1.68843613
H      1.12498019     1.95503130     0.05298045
H     -0.27806586     1.91336168    -1.03152027
H     -0.51003511     2.02688384     0.71960277
H     -0.94961680    -0.30616710    -0.03754993
H      0.52790048    -1.19269229    -1.84495861
H      1.88063329    -0.21500486    -1.23268457
H      0.64597694    -2.62255211     0.22333068
H      3.12635830    -1.39287194     0.58620537
H      0.13937207    -0.95676547     2.05505765
H      2.24250458    -0.30803525     2.44723736
      19
Molecule       2208 -1759.05525134   CC1OC(C)C1C
C      0.11936205     1.54252950    -0.17910447
C      0.06792434     0.04763892     0.06415766
O      0.92508552    -0.69019219    -0.83800721
C      1.42516583    -1.51672856     0.23892789
C      2.92892297    -1.69579703     0.18263826
C      0.75712048    -0.59692383     1.30123829
C      1.66249938     0.28390930     2.15455917
H      1.13670192     1.93192721    -0.09114871
H     -0.23992881     1.76301847    -1.18942531
H     -0.52395698     2.07252226     0.53173326
H     -0.97245698    -0.29876012    -0.03717095
H      0.94268968    -2.50617222     0.20943944
H      3.45177604    -0.73643823     0.20716681
H      3.27717632    -2.30893990     1.02097935
H      3.20370656    -2.20594090    -0.74617984
H      0.05879081    -1.13005406     1.95233487
H      2.38639898     0.84535429     1.55787901
H      1.07141086     1.00799881     2.72508998
H      2.22470067    -0.32123781     2.87353355
      17
Molecule       2209 -1573.40029984   CC1OC(C)C1O
C      0.15938359     1.53544005    -0.09537666
C      0.02533187     0.03731352     0.08398077
O      0.88075069    -0.71674064    -0.80957335
C      1.40621484    -1.52299543     0.27330107
C      2.91973872    -1.58359096     0.28305898
C      0.67182974    -0.64273134     1.32422491
O      1.44657706     0.14787636     2.18916383
H      1.19202860     1.87066876     0.04351699
H     -0.14611784     1.81639422    -1.10773358
H     -0.47653625     2.06686232     0.61942034
H     -1.02472570    -0.26149163    -0.04835768
H      0.99266507    -2.54101536     0.22823180
H      3.36613031    -0.58592957     0.34164269
H      3.27565092    -2.17293345     1.13378809
H      3.27790280    -2.05248832    -0.63834600
H     -0.02479761    -1.18094516     1.96960490
H      2.08338481     0.64832592     1.66910339
      15
Molecule       2210 -1388.85164753   OC1CC(O)C1O
O      0.55898983     0.84214226    -0.80972707
C      0.10447573    -0.24613615    -0.06545448
C      0.11859505    -0.14851164     1.49533101
C     -1.30611697    -0.75899508     1.50368207
O     -2.31595549    -0.12015983     2.26680669
C     -1.44431782    -0.42841206    -0.00869666
O     -2.06402639     0.82814224    -0.19872511
H     -0.17069554     1.47929259    -0.78830059
H      0.61763205    -1.14430005    -0.42109941
H      0.90440112    -0.67640842     2.03934780
H      0.10032831     0.90027240     1.80654239
H     -1.30339016    -1.83911943     1.69246062
H     -1.94677604     0.12950922     3.11921781
H     -1.90186589    -1.18116956    -0.65940281
H     -2.52750777     1.02024943     0.63068792
      19
Molecule       2211 -1802.24233553   CC12CCC1CC2
C     -0.21541654     1.53838184     0.09968926
C      0.03969648     0.04973846     0.01268105
C     -1.18590707    -0.89994305     0.16083513
C     -0.44000396    -1.70936544     1.26457472
C      0.79763834    -0.78755881     1.11852974
C      1.82873465    -1.24993488     0.05746710
C      1.07481004    -0.44221482    -1.04206149
H      0.72229277     2.10280480     0.16142649
H     -0.75844544     1.89636436    -0.78452599
H     -0.81696926     1.79113458     0.98056045
H     -2.08278686    -0.39257532     0.52806026
H     -1.45872971    -1.45391953    -0.74258368
H     -0.92098661    -1.64489385     2.24390891
H     -0.26023880    -2.76677098     1.04750222
H      1.19460314    -0.34328624     2.03371688
H      2.84156597    -0.88287109     0.24195075
H      1.88602763    -2.33215978    -0.09435191
H      0.65742300    -1.02553841    -1.86850510
H      1.67253475     0.36777863    -1.47020236
      17
Molecule       2212 -1617.20359832   CC12CCC1CO2
C     -0.13091728     1.55651736     0.11648248
C      0.05093897     0.06227073     0.08353755
C     -1.18517789    -0.87528661     0.12850696
C     -0.46057718    -1.76826308     1.18446092
C      0.77317430    -0.82795926     1.14816806
C      1.76372301    -1.12597898     0.01461881
O      0.99308022    -0.35871254    -0.93843276
H      0.83069094     2.06531757     0.23348220
H     -0.58387549     1.89997190    -0.82089002
H     -0.78839894     1.85341205     0.93999442
H     -2.09293178    -0.39713554     0.50741594
H     -1.40536684    -1.34258236    -0.83359770
H     -0.96336235    -1.78240969     2.15411905
H     -0.26466749    -2.80243903     0.88777882
H      1.17237442    -0.46058371     2.09347175
H      2.76546347    -0.69770109     0.15195089
H      1.86660741    -2.17849337    -0.28073235
      17
Molecule       2213 -1614.73309354   CC12CCC1OC2
C     -0.13611955     1.53825691     0.11407463
C      0.03295896     0.04048771     0.01170000
C     -1.22726104    -0.86632510     0.16931585
C     -0.48924817    -1.72271510     1.24577841
C      0.78214804    -0.87431559     1.03378042
O      1.63514696    -1.39970154    -0.00396015
C      1.05297857    -0.52515089    -0.99682718
H      0.83179190     2.04871157     0.16667843
H     -0.67321183     1.93197586    -0.75789779
H     -0.71169497     1.81527703     1.00411620
H     -2.09645463    -0.33005589     0.55883703
H     -1.53233912    -1.39511423    -0.73794169
H     -0.91867181    -1.62098117     2.24646455
H     -0.35390821    -2.78336969     1.02411482
H      1.35033919    -0.53115482     1.90389908
H      0.64763606    -1.07630515    -1.85559140
H      1.78623845     0.20898896    -1.35906929
      15
Molecule       2214 -1427.69824872   CC12COC1CO2
C     -0.11477386     1.57013883     0.02312743
C      0.05748604     0.07773686     0.06807312
C     -1.15326647    -0.86166232     0.24540054
O     -0.43550164    -1.66230287     1.22011573
C      0.71902696    -0.80978462     1.15255899
C      1.70131785    -1.21157434     0.04580859
O      0.97672582    -0.42234001    -0.93294243
H      0.85190809     2.07545661     0.10076204
H     -0.57307643     1.86528244    -0.92761649
H     -0.76089395     1.91513917     0.83598564
H     -2.04514389    -0.40256411     0.69119682
H     -1.42955035    -1.42789621    -0.65037662
H      1.08959935    -0.50704731     2.13388968
H      2.72646980    -0.84023662     0.17285404
H      1.71601983    -2.28000715    -0.19382455
      17
Molecule       2215 -1616.77438185   OC12CCC1CC2
O     -0.02761919     1.41082562    -0.24092429
C      0.00406706     0.03240319     0.00693367
C      0.49338734    -0.89445725    -1.14196871
C     -0.83841358    -1.70336187    -1.04588730
C     -1.33596571    -0.77436349     0.09363762
C     -0.94874327    -1.24422233     1.52135901
C      0.38236305    -0.43236014     1.44196837
H      0.88086417     1.73346802    -0.25826229
H      0.58991681    -0.34533657    -2.08187783
H      1.41953976    -1.44722116    -0.95787582
H     -1.44158597    -1.65024184    -1.95492618
H     -0.73458107    -2.75589698    -0.76785686
H     -2.31031781    -0.30238239    -0.03264758
H     -1.62451919    -0.88880926     2.30238284
H     -0.83782593    -2.32627636     1.63432525
H      1.31227664    -1.00087800     1.53809668
H      0.40862763     0.40936504     2.13845842
      15
Molecule       2216 -1427.89654171   OC12CCC1OC2
O      0.06188114     1.43395961     0.19696721
C      0.01400973     0.05519209    -0.00551942
C      0.37135602    -0.50752621    -1.41132107
C     -0.99399530    -1.26898726    -1.44742577
C     -1.32808399    -0.72767144    -0.03869286
O     -0.87422319    -1.60887398     1.01004172
C      0.36421629    -0.87818254     1.17378363
H      0.94126023     1.74725186    -0.04156177
H      0.43402179     0.28765362    -2.15828553
H      1.27610487    -1.11868683    -1.46593757
H     -1.66732128    -0.91106767    -2.23007688
H     -0.93926604    -2.35806888    -1.49029501
H     -2.31373384    -0.30096287     0.16026546
H      1.24714760    -1.52220904     1.07221572
H      0.39761636    -0.34990314     2.13513649
      17
Molecule       2217 -1615.15164236   CC12CCC1C2O
C     -0.01730056     1.55975756     0.02930909
C     -0.03166600     0.05747953     0.03494314
C     -1.31088566    -0.79598171    -0.00070468
C     -0.66302842    -1.81381931     0.98739179
C      0.61456522    -0.96830525     1.00967094
C      1.13143724    -0.77481234    -0.38954157
O      0.98048326    -1.73253245    -1.40155577
H      0.98639413     1.95211814     0.22368345
H     -0.34328883     1.95247919    -0.94193554
H     -0.68933216     1.96824494     0.79290241
H     -2.16451272    -0.27625418     0.44148098
H     -1.59468664    -1.17959945    -0.98356725
H     -1.17080565    -1.83865935     1.95366184
H     -0.55016841    -2.83932485     0.62313882
H      1.24506099    -0.79746688     1.87621471
H      2.06995011    -0.21942934    -0.43991846
H      1.54523982    -2.48248049    -1.18709781
      15
Molecule       2218 -1422.07576388   CC12COC1C2O
C     -0.04171460     1.58597506     0.02262991
C      0.02016072     0.08782123     0.02028689
C     -1.17924877    -0.85544559     0.01970271
O     -0.47569961    -1.83217907     0.84492462
C      0.63785299    -0.93465234     0.97645648
C      1.23658377    -0.73872721    -0.37664059
O      1.20897429    -1.75116093    -1.33177752
H      0.94062376     2.02060945     0.23327658
H     -0.36637620     1.96902322    -0.95222284
H     -0.74070630     1.96062934     0.77931925
H     -2.04769682    -0.46420198     0.56086138
H     -1.49169401    -1.27329934    -0.94390731
H      1.12479781    -0.87561990     1.94427566
H      2.16081776    -0.16679842    -0.40823867
H      0.71622612    -2.47956851    -0.92898756
      15
Molecule       2219 -1424.93783457   CC12OCC1C2O
C     -0.11909869     1.47800450     0.01300331
C      0.09622892     0.00269636     0.07446009
O     -1.06030378    -0.84547478    -0.09940222
C     -0.58373446    -1.74180469     0.94964968
C      0.71902648    -0.97191961     1.07883389
C      1.29417604    -0.79547414    -0.32038876
O      1.22886763    -1.77957047    -1.30227566
H      0.82011510     2.00700499     0.19890370
H     -0.48210450     1.77172961    -0.97853731
H     -0.85574056     1.80200113     0.75507724
H     -1.23534382    -1.67483550     1.82650061
H     -0.52027162    -2.78050483     0.60673353
H      1.27889727    -0.80010801     1.98890529
H      2.23591994    -0.25375141    -0.34632137
H      0.29767353    -1.83433776    -1.55835683
      19
Molecule       2220 -1801.13164377   CC1C2CCC12C
C     -0.01899074     1.56441941     0.04014788
C      0.08934689     0.05431854     0.08616417
C      1.33038897    -0.74728484    -0.22607318
C      2.59224571    -0.05881699     0.30564745
C      1.97084723    -0.06156576     1.73833262
C      0.71654030    -0.76370893     1.18727052
C     -0.01884390    -1.85177820     1.91728955
H      0.87893663     2.06241928     0.41465597
H     -0.18067245     1.91147654    -0.98668120
H     -0.86369862     1.91492961     0.64407497
H     -0.80116535    -0.43965323    -0.30192944
H      1.32063730    -1.52707445    -0.98020516
H      3.47814383    -0.69455987     0.24219881
H      2.84015568     0.91499713    -0.12972114
H      2.53089742    -0.70147949     2.42537450
H      1.81917765     0.90815131     2.22424996
H     -0.58008972    -1.45150744     2.77140041
H     -0.73680409    -2.35582476     1.26139227
H      0.66997363    -2.61184303     2.30528791
      17
Molecule       2221 -1613.65628729   CC1C2CCC12O
C     -0.03668625     1.54749012     0.02560111
C      0.08105858     0.04018264     0.11223410
C      1.32905521    -0.77171850    -0.19155311
C      2.59132364    -0.06379796     0.31720331
C      1.99421027    -0.06016742     1.76320874
C      0.73533633    -0.74646611     1.21514773
O      0.08905206    -1.78285940     1.87201872
H      0.85573303     2.05651915     0.39926543
H     -0.18833040     1.86871144    -1.01091254
H     -0.88929250     1.90991520     0.61122087
H     -0.80345000    -0.48765601    -0.24220370
H      1.31048991    -1.56678078    -0.92736732
H      3.48584241    -0.68523780     0.24070397
H      2.81151043     0.91291868    -0.12439455
H      2.54422538    -0.72684066     2.43082543
H      1.86421590     0.90754413     2.25985669
H     -0.65103920    -1.41410153     2.36615461
      17
Molecule       2222 -1611.57860344   CC1C2COC12C
C      0.00470992     1.57743229     0.05747133
C      0.06267522     0.06626114     0.04116722
C      1.30651993    -0.75338646    -0.28130720
C      2.52172386    -0.12652340     0.38568503
O      1.84120382    -0.06685212     1.66701989
C      0.70728155    -0.76262464     1.11563459
C      0.06229921    -1.79689140     1.97896685
H      0.82901433     1.99199223     0.64253791
H      0.05196887     1.99284923    -0.95498921
H     -0.92829480     1.92196565     0.51614669
H     -0.82668230    -0.41718709    -0.36063386
H      1.32875392    -1.51939290    -1.04564975
H      3.38473762    -0.79980328     0.44253972
H      2.85065626     0.86114621     0.04077596
H     -0.38575430    -1.33164524     2.86467181
H     -0.73186384    -2.31250612     1.43131739
H      0.79252851    -2.53769964     2.31975903
      17
Molecule       2223 -1608.89349042   CC1C2OCC12C
C      0.01409738     1.57153656     0.02503020
C      0.06161296     0.06084661     0.08447131
C      1.30693226    -0.73784683    -0.17608638
O      2.47124248    -0.03779884     0.27617479
C      1.98842416    -0.10392901     1.64391789
C      0.68144333    -0.76533685     1.20564995
C     -0.04482986    -1.83046629     1.97353002
H      1.00099465     1.99895904     0.21759099
H     -0.29929169     1.90657149    -0.96940732
H     -0.69245138     1.98280909     0.75404309
H     -0.82556140    -0.43795099    -0.30463676
H      1.44139482    -1.48846655    -0.94794193
H      2.62443541    -0.77014351     2.23981415
H      1.93980849     0.88179735     2.12200159
H     -0.59677117    -1.40730295     2.82190973
H     -0.77131845    -2.34767717     1.33858023
H      0.64755416    -2.58247305     2.36935244
      15
Molecule       2224 -1420.58480138   CC1C2OCC12O
C     -0.01640275     1.53686123     0.00423616
C      0.06978817     0.03041030     0.10048184
C      1.33288851    -0.76112067    -0.15738652
O      2.48417020    -0.04342131     0.30634162
C      2.00052402    -0.08567464     1.67507535
C      0.70004084    -0.74851605     1.22542834
O     -0.03945096    -1.65247211     1.95712025
H      0.95454252     1.99496918     0.20870324
H     -0.31656849     1.84029343    -1.00404239
H     -0.74930902     1.94267229     0.70928572
H     -0.80246221    -0.51253300    -0.26146545
H      1.47674050    -1.50718187    -0.93037037
H      2.63118666    -0.74727830     2.28392653
H      1.94912233     0.90518114     2.14046716
H      0.53885598    -2.37681989     2.22354221
      15
Molecule       2225 -1427.59282713   OC1C2CCC12O
O     -0.24070544     1.44188096    -0.02866605
C     -0.17124338     0.04376198     0.00930444
C     -0.49101229    -0.77584761     1.23911310
C     -1.58757732    -0.08208766     2.05683027
C     -2.53266624    -0.11073765     0.81327559
C     -1.41425822    -0.77765470     0.00429732
O     -1.62080784    -1.80678211    -0.89884919
H      0.48289919     1.79103586     0.50252532
H      0.62106245    -0.39279136    -0.60122171
H      0.19078342    -1.53639813     1.60155315
H     -1.95633522    -0.69456877     2.88143302
H     -1.33364932     0.91106320     2.43648751
H     -3.37389177    -0.79227070     0.95446014
H     -2.89546006     0.85038541     0.44039327
H     -1.70002360    -1.42470731    -1.78011846
      13
Molecule       2226 -1233.21047393   OC1C2OCC12O
O      0.00426924     1.38563180    -0.02340491
C     -0.07905022    -0.00340614    -0.04419002
C     -0.47016800    -0.78861616     1.17206132
O     -1.39095357     0.00578333     1.93543079
C     -2.38103615    -0.06018759     0.86287553
C     -1.38643531    -0.77534691    -0.04679571
O     -1.71162943    -1.78439162    -0.92665331
H     -0.29036832     1.65330580     0.85823272
H      0.69068831    -0.46536530    -0.65831417
H      0.10589147    -1.54567547     1.69110845
H     -3.22057262    -0.69663537     1.15933772
H     -2.73440172     0.93162736     0.56088299
H     -1.68137270    -1.43000713    -1.82227455
      17
Molecule       2227 -1687.86430208   CC12CC1C=CC2
C     -0.03463889     1.50717989     0.02130312
C      0.05282009    -0.00036455     0.00352841
C     -0.81675596    -0.80514464     0.93622794
C      0.69042474    -0.79839447     1.13558513
C      1.41447193    -1.92294552     0.47732824
C      1.26848434    -1.89300670    -0.84966887
C      0.46954448    -0.68932736    -1.30375429
H      0.90528924     1.96392496    -0.31024168
H     -0.82969382     1.86838694    -0.64245478
H     -0.25144969     1.88201806     1.02684707
H     -1.41789779    -0.24446460     1.64595074
H     -1.27193055    -1.72531779     0.58300988
H      1.09870874    -0.31968299     2.01972209
H      1.95316241    -2.68183651     1.03389486
H      1.65067293    -2.63436917    -1.54234129
H     -0.39528345    -0.97118581    -1.91883076
H      1.07953002    -0.01823115    -1.92608897
      14
Molecule       2228 -1392.79115198   CC12CC1N=CO2
C     -0.01761063     1.51989909    -0.04345713
C      0.05107333     0.02576225     0.04836182
C     -0.82582117    -0.82437752     0.92328690
C      0.67965817    -0.85138704     1.12291392
N      1.39095281    -1.89891003     0.42410754
C      1.17887335    -1.68411475    -0.81155354
O      0.44551477    -0.60152538    -1.17750987
H      0.93678933     1.93538801    -0.38098012
H     -0.79784664     1.83626104    -0.74372373
H     -0.25225002     1.94417076     0.93654122
H     -1.40473033    -0.29581952     1.67295769
H     -1.30172041    -1.70473833     0.50409347
H      1.11801982    -0.49151613     2.04620283
H      1.53917078    -2.28839476    -1.63513993
      16
Molecule       2229 -1565.34056822   CC12CC=CC1N2
C      0.01568553     1.51005554    -0.02438017
C     -0.04221135     0.00759241     0.08362862
C     -1.36522650    -0.71196617    -0.21252991
C     -1.31051979    -1.95421311     0.65179878
C     -0.21824898    -1.97205666     1.42160337
C      0.65835480    -0.79831428     1.13650611
N      1.19802872    -0.71000145    -0.24523218
H      1.00787988     1.87453655     0.25222938
H     -0.18518911     1.83644805    -1.05165751
H     -0.72696132     1.98155278     0.62868764
H     -2.22256760    -0.07843989     0.05346179
H     -1.47884980    -0.94443002    -1.28008649
H     -2.06870645    -2.72812646     0.61227308
H      0.04159746    -2.74345762     2.13729088
H      1.29218692    -0.36803701     1.90565288
H      0.99572510    -1.57998569    -0.73557072
      15
Molecule       2230 -1502.29092681   CC12CC=CC1O2
C      0.03510156     1.51241774    -0.02420733
C     -0.06473566     0.01847529     0.11697522
C     -1.36951471    -0.71384588    -0.21490365
C     -1.30426593    -1.96111509     0.64258443
C     -0.20869653    -1.99118748     1.40577461
C      0.64178247    -0.79683256     1.12581334
O      1.09917390    -0.73384065    -0.24904940
H      1.01631805     1.86318449     0.30499328
H     -0.09848814     1.81319422    -1.06957343
H     -0.73600363     2.01433578     0.56976742
H     -2.24659854    -0.09876240     0.02644082
H     -1.43155052    -0.94937776    -1.28437527
H     -2.06095510    -2.73635919     0.59704926
H      0.06486738    -2.77304240     2.10323124
H      1.33326743    -0.38629044     1.85619343
      15
Molecule       2231 -1499.94278638   OC12CC1C=CC2
O     -0.05382725     1.38308592     0.03973829
C     -0.00773333    -0.01234157     0.04458399
C     -0.39768928    -0.76090425    -1.20156500
C     -1.30178419    -0.79532216     0.02988187
C     -1.07962199    -1.94268680     0.95570269
C      0.14633103    -1.91694755     1.48623792
C      0.93149867    -0.70158088     1.03993225
H      0.67201425     1.70305925    -0.50689209
H     -0.73964911    -0.14570023    -2.02778209
H      0.12984799    -1.66815418    -1.47983716
H     -2.26160042    -0.29534310    -0.02969354
H     -1.82758827    -2.70605061     1.13743067
H      0.55791430    -2.66234521     2.15700134
H      1.89992569    -0.96653133     0.59639095
H      1.14090322    -0.02291505     1.87792497
      17
Molecule       2232 -1687.91199280   CC12CC1CC=C2
C     -0.02686486     1.55437009     0.02621966
C      0.04066805     0.04560969     0.00381545
C     -0.82686137    -0.78505752     0.93290905
C      0.67304486    -0.80207444     1.10153709
C      1.46280741    -1.92900688     0.43714792
C      1.15396020    -1.74981736    -1.03605044
C      0.40653760    -0.66745375    -1.26126979
H      0.91346931     2.00230811    -0.31471029
H     -0.82709021     1.92657170    -0.62481745
H     -0.22762383     1.92473243     1.03651071
H     -1.39540092    -0.25356965     1.69051819
H     -1.32234816    -1.66183054     0.52761189
H      1.08212685    -0.33047145     1.98808835
H      2.54016273    -1.83905734     0.63322035
H      1.16733150    -2.92124581     0.80335808
H      1.49297629    -2.44818923    -1.79313856
H      0.06399710    -0.32956125    -2.23396916
      14
Molecule       2233 -1391.86243796   CC12CC1OC=N2
C     -0.02870801     1.52731131    -0.01532474
C      0.05990468     0.02595185     0.02263266
C     -0.81978088    -0.81966374     0.92624844
C      0.66978553    -0.83397928     1.12157774
O      1.38160352    -1.86560732     0.45010710
C      1.14346356    -1.64489797    -0.86991761
N      0.45137595    -0.63532721    -1.21212076
H      0.91461124     1.96612811    -0.35488976
H     -0.81670516     1.84466733    -0.70565125
H     -0.26075195     1.93013612     0.97490522
H     -1.38739756    -0.29116643     1.68503178
H     -1.30526193    -1.69601131     0.50966810
H      1.15691190    -0.50725002     2.03123200
H      1.58445102    -2.37430839    -1.53823585
      16
Molecule       2234 -1563.23778399   CC12NC1CC=C2
C     -0.04658380     1.55413481     0.03525452
C      0.08952075     0.05474454    -0.00587626
N     -0.77856013    -0.80101508     0.85912207
C      0.68795035    -0.78271672     1.07252613
C      1.41773143    -1.95766280     0.43081333
C      1.13857590    -1.75912636    -1.04691096
C      0.43100610    -0.65330158    -1.28307039
H      0.83261705     2.04183253    -0.39955567
H     -0.92478345     1.88745537    -0.53019941
H     -0.15553846     1.91284895     1.06419815
H     -1.20432502    -0.20719507     1.57093759
H      1.07071739    -0.34136411     1.98729659
H      2.49357202    -1.93402431     0.64949277
H      1.03725509    -2.92021724     0.79374982
H      1.46030277    -2.47062510    -1.79929734
H      0.10399454    -0.30331560    -2.25557120
      15
Molecule       2235 -1502.52875290   CC12OC1CC=C2
C     -0.08409260     1.54672426     0.04979009
C      0.12881590     0.06118621    -0.01177098
O     -0.72475354    -0.74428356     0.84517503
C      0.68867446    -0.78538008     1.06053290
C      1.38570445    -1.98192682     0.42401635
C      1.12102398    -1.77719398    -1.05527145
C      0.45344582    -0.64662825    -1.29456074
H      0.77998001     2.08061607    -0.35986273
H     -0.96486573     1.83683971    -0.53387535
H     -0.24087984     1.86951842     1.08177380
H      1.02633484    -0.38867946     2.01514391
H      2.45952183    -1.98562143     0.65204900
H      0.97826592    -2.93205449     0.79052511
H      1.41922529    -2.50248692    -1.80406216
H      0.14781199    -0.27802574    -2.26662595
      15
Molecule       2236 -1499.62338406   OC12CC1CC=C2
O     -0.04642894     1.43310762     0.07932351
C      0.00579763     0.03888221     0.05704833
C     -0.37984882    -0.72348617    -1.19165569
C     -1.26166400    -0.78887023     0.04125458
C     -1.07087082    -1.95083945     1.01255966
C      0.35748535    -1.77942490     1.49337833
C      0.92808345    -0.68397983     0.98934052
H      0.62138293     1.76688520    -0.52881610
H     -0.77417778    -0.13518931    -2.01471123
H      0.20807764    -1.58931808    -1.48076707
H     -2.22138860    -0.29050714    -0.01714064
H     -1.78205598    -1.90649973     1.84808548
H     -1.22455061    -2.92455307     0.52909428
H      0.84084426    -2.49700490     2.14685796
H      1.93740124    -0.33989073     1.18654867
      19
Molecule       2237 -1821.83569119   CC12CC1CCC2
C     -0.18566099     1.53469698     0.11458591
C      0.07566245     0.05212512    -0.00157429
C     -0.78250005    -0.92363568     0.77139858
C      0.68041763    -0.76674540     1.12252714
C      1.65772892    -1.76907253     0.52722915
C      1.26392575    -1.85819642    -0.96625495
C      0.66945069    -0.47277378    -1.30740381
H      0.72217983     2.11552122    -0.08969221
H     -0.95298938     1.86313364    -0.59704807
H     -0.53325757     1.80162602     1.11792523
H     -1.50193385    -0.49847794     1.46379823
H     -1.12302390    -1.83980921     0.29834781
H      0.92707076    -0.30254427     2.07214958
H      2.67909331    -1.38236720     0.63159823
H      1.63372506    -2.74749430     1.02021681
H      2.10957220    -2.12019997    -1.60762035
H      0.51031611    -2.63863833    -1.11128721
H     -0.06182849    -0.52201316    -2.12269793
H      1.46229509     0.21397866    -1.63231284
      17
Molecule       2238 -1631.40476512   CC12CC1CCO2
C     -0.03976923     1.57366739     0.12356494
C      0.13708061     0.08463529     0.04450562
C     -0.81880918    -0.88682597     0.69614408
C      0.63339074    -0.80794683     1.14894453
C      1.61391462    -1.76720519     0.49588113
C      1.29403280    -1.60987548    -1.00861871
O      0.72546375    -0.31331611    -1.17547788
H      0.92115297     2.08345905    -0.00003518
H     -0.71385978     1.92635076    -0.66406202
H     -0.46547618     1.85996671     1.08911882
H     -1.56586371    -0.47384762     1.36575783
H     -1.15367944    -1.75803227     0.14253144
H      0.85589271    -0.42027553     2.13659586
H      2.63857161    -1.44810514     0.71504645
H      1.51019401    -2.80646581     0.82324760
H      2.17604306    -1.67659709    -1.65192616
H      0.58279143    -2.38107848    -1.33652124
      17
Molecule       2239 -1632.08875044   CC12CC1COC2
C     -0.06197088     1.53266685     0.04921221
C      0.05281978     0.02948555     0.01110886
C     -0.81733460    -0.85106654     0.87484659
C      0.67254072    -0.80111122     1.11449261
C      1.48454581    -1.87650334     0.41820698
O      0.97170815    -1.93809088    -0.91076965
C      0.53051542    -0.63442828    -1.27360369
H      0.87996516     2.01276164    -0.24146181
H     -0.84094022     1.89170953    -0.63390592
H     -0.32001305     1.88395860     1.05299290
H     -1.45392791    -0.35545899     1.60008035
H     -1.23630664    -1.75552420     0.44382249
H      1.06323314    -0.34602583     2.01752648
H      2.55433273    -1.60870698     0.42218236
H      1.37960755    -2.87768596     0.85010626
H     -0.24867008    -0.75548444    -2.03456372
H      1.35161908    -0.04154274    -1.71299215
      17
Molecule       2240 -1629.14698605   CC12CC1OCC2
C     -0.24742552     1.53518811     0.05351516
C      0.07315574     0.06195488    -0.00598741
C     -0.70253497    -0.93222365     0.84993660
C      0.76789126    -0.68951640     1.09476570
O      1.69908786    -1.60171530     0.57488403
C      1.39855869    -1.78875311    -0.80901436
C      0.67814288    -0.50861230    -1.28500785
H      0.62187985     2.14194723    -0.22649122
H     -1.06688749     1.79489409    -0.62729072
H     -0.55338709     1.83450699     1.06116643
H     -1.39857687    -0.51571389     1.57103211
H     -1.01775090    -1.88000042     0.42588768
H      1.11511064    -0.23387099     2.01520329
H      2.33822993    -1.98243968    -1.33363664
H      0.75483185    -2.66990584    -0.93918569
H     -0.05869570    -0.72461286    -2.06543337
H      1.39336683     0.21481757    -1.69336397
      15
Molecule       2241 -1440.35950728   CC12CC1OCO2
C     -0.12631994     1.57317083     0.05703909
C      0.12519130     0.09510319     0.04599062
C     -0.75257865    -0.92045674     0.76273625
C      0.71015822    -0.74098306     1.13671955
O      1.65525076    -1.59851055     0.54684706
C      1.40275512    -1.56479832    -0.84711282
O      0.75085421    -0.34599916    -1.14439535
H      0.80283857     2.12180258    -0.12500442
H     -0.84685994     1.85164461    -0.71900407
H     -0.53301575     1.88393830     1.02312146
H     -1.48291741    -0.52505066     1.46123716
H     -1.06473263    -1.82289699     0.24899420
H      1.02301021    -0.38305603     2.10959978
H      2.35284185    -1.61205128    -1.38932131
H      0.76773818    -2.41822468    -1.13707254
      17
Molecule       2242 -1639.66906482   CC12CCCC1O2
C      0.02296835     1.50474678    -0.03183373
C     -0.07036489     0.00918627     0.09253766
C     -1.33586471    -0.73001288    -0.32008086
C     -1.11304064    -2.18011329     0.16989584
C     -0.16929136    -2.06067702     1.39243635
C      0.62120294    -0.79941548     1.10825484
O      1.12281968    -0.73121485    -0.23725460
H      0.98252381     1.86481809     0.34752084
H     -0.06403142     1.81228596    -1.07996732
H     -0.78231316     1.99374077     0.52687960
H     -2.19372758    -0.26465035     0.18193803
H     -1.52026792    -0.67414648    -1.39803211
H     -2.04853797    -2.69051860     0.41083926
H     -0.61640458    -2.75494360    -0.61420705
H     -0.73084295    -1.92418947     2.32550499
H      0.46691092    -2.94217160     1.51971268
H      1.26583703    -0.35952071     1.86653190
      16
Molecule       2243 -1510.13793272   CC12COCC1N2
C     -0.00984289     1.51117979    -0.00591997
C     -0.01978224     0.00801401     0.06534753
C     -1.29395612    -0.75410361    -0.27587971
O     -1.08504544    -2.08653036     0.18317764
C     -0.24654801    -2.02148315     1.33597232
C      0.65476139    -0.82500726     1.09821917
N      1.22893574    -0.70357375    -0.24960607
H      0.96035039     1.90031022     0.31110156
H     -0.18838185     1.85667108    -1.03075916
H     -0.78735156     1.94264183     0.63417152
H     -2.15518154    -0.28374893     0.22737391
H     -1.50920628    -0.80652202    -1.34910786
H     -0.83408158    -1.87494865     2.25731788
H      0.28001181    -2.97907979     1.41035882
H      1.23784204    -0.41534723     1.91704260
H      1.02741455    -1.54863285    -0.78353189
      15
Molecule       2244 -1446.26750893   CC12COCC1O2
C     -0.00268117     1.50183030    -0.00849083
C     -0.03856328     0.00266670     0.07844457
C     -1.27147309    -0.78106253    -0.33939464
O     -1.09464833    -2.10045760     0.16035535
C     -0.19369837    -2.07859592     1.26288296
C      0.63733145    -0.82991454     1.07996284
O      1.16810481    -0.70898346    -0.24537291
H      0.94120435     1.88456670     0.38640028
H     -0.09298667     1.83173727    -1.04919106
H     -0.82803028     1.94594914     0.55752746
H     -2.17097937    -0.30319624     0.08341237
H     -1.39188730    -0.84774108    -1.42617931
H     -0.72629386    -2.03068779     2.22755648
H      0.39150343    -3.00361730     1.23376354
H      1.24505439    -0.43161623     1.88844020
      17
Molecule       2245 -1634.35468713   OC12CC1CCC2
O     -0.06534476     1.40682854    -0.19276635
C     -0.01310310     0.02973570     0.03780335
C     -0.25770799    -0.92157454    -1.10797480
C     -1.28677089    -0.76886466     0.00195402
C     -1.25567222    -1.77446532     1.14236838
C      0.23694237    -1.85597629     1.55110007
C      0.82681013    -0.46962623     1.20685662
H      0.75075727     1.66462902    -0.63487500
H     -0.51637722    -0.45771497    -2.05352971
H      0.31844501    -1.83783305    -1.19527313
H     -2.21984218    -0.27974632    -0.25344720
H     -1.86017415    -1.39270224     1.97398669
H     -1.66267036    -2.75471660     0.87139742
H      0.36792566    -2.11560722     2.60471373
H      0.74346414    -2.63468694     0.97199579
H      1.90012529    -0.51374497     0.98735446
H      0.68961828     0.23436707     2.03620114
      15
Molecule       2246 -1443.44434383   OC12CC1COC2
O     -0.19758047     1.41474635    -0.00588316
C     -0.09086687     0.02731096     0.02867211
C     -0.39641239    -0.81539670    -1.18150755
C     -1.32042222    -0.83769147     0.02198018
C     -1.06163461    -1.92311423     1.04744531
O      0.35358524    -1.92672477     1.24987803
C      0.83173513    -0.60046367     1.06612148
H      0.52851265     1.75815204    -0.53743394
H     -0.76471602    -0.28496783    -2.05265055
H      0.21945710    -1.68589755    -1.38681695
H     -2.30474021    -0.39374586    -0.06048578
H     -1.59678230    -1.69549796     1.98339004
H     -1.34112336    -2.93164652     0.72552479
H      1.88202969    -0.67281249     0.76180298
H      0.77272935    -0.00407245     1.99120661
      15
Molecule       2247 -1440.87908512   OC12CC1OCC2
O      0.05623214     1.41095643    -0.22128824
C      0.00885796     0.04159035     0.03195036
C     -0.37458082    -0.92803827    -1.07320292
C     -1.30226913    -0.66916135     0.10315490
O     -1.32296326    -1.57763104     1.16883123
C      0.02813911    -1.77785432     1.59825889
C      0.82022659    -0.51652556     1.19506766
H      0.84204528     1.58994512    -0.74932560
H     -0.67634894    -0.47544693    -2.01189226
H      0.13529725    -1.88140756    -1.16552186
H     -2.25351854    -0.17552804    -0.05286573
H      0.01366077    -1.95595187     2.67662403
H      0.44454321    -2.67244822     1.11446856
H      1.86068309    -0.75131354     0.94851552
H      0.81623366     0.23426982     1.99176670
      15
Molecule       2248 -1504.44328429   CC12CC1CC2=O
C     -0.05208060     1.56755719     0.01982457
C      0.05770348     0.07017372     0.00345141
C     -0.83154973    -0.84168458     0.84486761
C      0.64048228    -0.96279512     1.01715533
C      1.20517222    -1.83116027    -0.11618763
C      0.67397576    -0.74708534    -1.09427323
O      0.88278257    -0.52384639    -2.25425817
H      0.87997355     2.03542357    -0.31259278
H     -0.84950710     1.90706440    -0.64983311
H     -0.28172339     1.93595860     1.02457048
H     -1.37210190    -0.31040178     1.62243628
H     -1.39772208    -1.64787783     0.38496105
H      1.15073483    -0.73202263     1.94300314
H      2.29722757    -1.86989977    -0.16359123
H      0.80560812    -2.84587808    -0.20530605
      14
Molecule       2249 -1390.53651046   CC12CC1NC2=O
C     -0.01907602     1.57737539     0.06885184
C      0.08104012     0.08247243     0.01934676
C     -0.83930737    -0.87729715     0.78784992
C      0.64300546    -0.94337426     0.99096654
N      1.30317791    -1.63771808    -0.11931222
C      0.74122163    -0.75963093    -1.07101502
O      0.79706277    -0.73694362    -2.26745576
H      0.95184665     2.04656456    -0.11901683
H     -0.71819334     1.94235791    -0.69079701
H     -0.37863460     1.91816111     1.04465372
H     -1.42086407    -0.40000296     1.57279331
H     -1.35219901    -1.68589320     0.27437022
H      1.16136735    -0.77533905     1.92575600
H      1.28792728    -2.64571201    -0.23456367
      14
Molecule       2250 -1375.96762311   CC12CC1OC2=N
C     -0.02679277     1.58140706     0.03884755
C      0.04311699     0.08457026     0.00260605
C     -0.87250786    -0.85513165     0.80408332
C      0.60336699    -0.96922198     0.93440972
O      1.11815963    -1.74346479    -0.18281526
C      0.69118672    -0.74623274    -1.06237451
N      0.88494019    -0.60997383    -2.29236810
H      0.93818346     2.02680931    -0.22082614
H     -0.76844901     1.95115073    -0.67651745
H     -0.31384097     1.93650527     1.03315917
H     -1.38929053    -0.36138880     1.62227556
H     -1.42862803    -1.64883901     0.31483264
H      1.21513126    -0.91225044     1.82417868
H      1.42534820    -1.38914590    -2.67197703
      13
Molecule       2251 -1326.27389324   CC12CC1OC2=O
C     -0.02546044     1.58549068     0.04999197
C      0.04903098     0.08843628     0.02159351
C     -0.87187691    -0.85557359     0.82044919
C      0.60148711    -0.96299967     0.95435280
O      1.11583054    -1.74761642    -0.15822587
C      0.70264833    -0.75863282    -1.04671337
O      0.91743707    -0.69942368    -2.21278909
H      0.94093152     2.03586214    -0.19599998
H     -0.75996419     1.95042694    -0.67507381
H     -0.32691749     1.94225208     1.03926664
H     -1.40029230    -0.35861031     1.62950814
H     -1.42086755    -1.65180016     0.32767712
H      1.21779581    -0.89509213     1.83935577
      14
Molecule       2252 -1377.65813362   CC12CN1CC2=O
C      0.01146507     1.55442504     0.04534451
C     -0.02816048     0.05972176    -0.04145343
C     -0.85940049    -0.82011139     0.83715200
N      0.58875351    -0.91824176     0.98019573
C      1.01551670    -1.82878068    -0.14188896
C      0.51618813    -0.78244536    -1.15959081
O      0.71741396    -0.57861807    -2.32242987
H      0.96951957     1.94353213    -0.31164391
H     -0.78052785     1.99140402    -0.57180125
H     -0.13648036     1.88552094     1.07682924
H     -1.35262767    -0.32356983     1.66818575
H     -1.41192171    -1.65897844     0.41774078
H      2.10332944    -1.93076347    -0.17838750
H      0.55145595    -2.81903983    -0.12294305
      14
Molecule       2253 -1376.12136293   CC12NC1CC2=O
C     -0.06036503     1.56821583     0.04125482
C      0.11638107     0.08375154     0.00464361
N     -0.79129209    -0.85646788     0.75590187
C      0.65802275    -0.92837507     0.98657107
C      1.19622960    -1.84408592    -0.11982476
C      0.69046786    -0.75976248    -1.11824927
O      0.88540203    -0.55348923    -2.28031647
H      0.81343394     2.07250338    -0.38259460
H     -0.93546267     1.87211406    -0.54284839
H     -0.19724403     1.92488949     1.06777258
H     -1.19916419    -0.29125905     1.50272294
H      1.09734516    -0.73543079     1.95669463
H      2.28602029    -1.92310993    -0.16494989
H      0.73971047    -2.83389720    -0.18069696
      13
Molecule       2254 -1313.70299605   CC12OC1CC2=O
C     -0.08287157     1.56707651     0.06746770
C      0.14989169     0.09639243    -0.00369780
O     -0.75429213    -0.79858299     0.69340710
C      0.63841651    -0.93015320     0.95939224
C      1.18827587    -1.85602832    -0.13290638
C      0.70943585    -0.76431406    -1.14193339
O      0.87751843    -0.58478132    -2.31043802
H      0.80077674     2.11191343    -0.27799031
H     -0.92475606     1.85223761    -0.57133793
H     -0.31026931     1.86955713     1.09285925
H      0.98362951    -0.78356176     1.97557848
H      2.27790359    -1.95284216    -0.16405856
H      0.72041282    -2.84032506    -0.19247426
      13
Molecule       2255 -1254.09587159   NC12CC1OC2=N
N     -0.10023142     1.47873425    -0.18176172
C     -0.03244624     0.07558239    -0.01925473
C     -0.36006913    -0.87297787    -1.17892673
C     -1.12031874    -0.98135702     0.09177764
O     -0.33028704    -1.73610492     1.05131856
C      0.64052963    -0.73171200     1.05550389
N      1.64019279    -0.56540246     1.79181956
H     -0.11579271     1.94509888     0.71991876
H      0.71160754     1.82356444    -0.68466221
H     -0.87323378    -0.36650918    -1.99063344
H      0.32548716    -1.66341748    -1.46748814
H     -2.18624430    -0.91910656     0.25679161
H      1.73981513    -1.32668339     2.46540387
      12
Molecule       2256 -1204.19945616   NC12CC1OC2=O
N     -0.11839658     1.48555469    -0.20145428
C     -0.04815996     0.08605611    -0.02839207
C     -0.37453819    -0.87410771    -1.18640444
C     -1.12938971    -0.97340729     0.08437093
O     -0.33761179    -1.73270758     1.03900036
C      0.63393447    -0.73224031     1.05407026
O      1.57106059    -0.64368851     1.77756733
H     -0.16041274     1.96962232     0.68919395
H      0.68717507     1.83750840    -0.70825906
H     -0.87863065    -0.36862982    -2.00460714
H      0.31335653    -1.66544101    -1.46569817
H     -2.19192795    -0.89831868     0.26138951
      13
Molecule       2257 -1314.76787962   OC12CC1CC2=O
O     -0.01758807     1.44583189     0.02737547
C      0.01545645     0.07305077     0.07056325
C     -0.30103462    -0.78682063    -1.15112439
C     -1.17085022    -0.92652763     0.05392315
C     -0.46711831    -1.83839930     1.06856954
C      0.66437195    -0.77013030     1.13685050
O      1.57077844    -0.58469960     1.89688742
H      0.71238580     1.75823255    -0.51850480
H     -0.71128728    -0.19515546    -1.96385355
H      0.35271744    -1.59803223    -1.46119518
H     -2.22167827    -0.67210610     0.05779106
H     -0.96730546    -1.91319018     2.03818102
H     -0.19499243    -2.83910309     0.72117674
      12
Molecule       2258 -1200.12440967   OC12CC1NC2=O
O     -0.12294966     1.45257949     0.00413292
C     -0.03405494     0.08636622     0.07428137
C     -0.24977451    -0.83642376    -1.13835862
C     -1.15757426    -0.92393665     0.05654382
N     -0.51332333    -1.65013981     1.15760619
C      0.58657080    -0.76390749     1.18923930
O      1.58935771    -0.75143300     1.84203008
H      0.69660853     1.79295176    -0.37200585
H     -0.64764481    -0.30785603    -2.00066624
H      0.43936594    -1.64514444    -1.36448035
H     -2.22395181    -0.74528323     0.05381135
H     -0.39015228    -2.65720432     1.15470706
      12
Molecule       2259 -1185.45888587   OC12CC1OC2=N
O     -0.08884687     1.45629983     0.05243302
C      0.00144131     0.08995534     0.06755016
C     -0.24410601    -0.79942312    -1.16257077
C     -1.08674021    -0.94941211     0.06058524
O     -0.36177138    -1.75675713     1.03030320
C      0.61455662    -0.76294747     1.14321483
N      1.59084524    -0.65468105     1.91709020
H      0.72694585     1.81175256    -0.31864734
H     -0.70762521    -0.25307576    -1.97907167
H      0.44624843    -1.58808370    -1.44519323
H     -2.16124409    -0.89094859     0.15703370
H      1.65935597    -1.45323801     2.55006006
      11
Molecule       2260 -1135.40496556   OC12CC1OC2=O
O     -0.10443515     1.46126042     0.00059258
C     -0.02024375     0.09645888     0.03211216
C     -0.26637754    -0.81318152    -1.18818528
C     -1.10391156    -0.94658302     0.03576258
O     -0.37564418    -1.75018192     1.00611918
C      0.59679662    -0.75794235     1.12782343
O      1.50097004    -0.71535278     1.89266655
H      0.65434636     1.80855012    -0.48205604
H     -0.72233730    -0.27531835    -2.01497454
H      0.42681453    -1.60390707    -1.45666421
H     -2.17599380    -0.87650021     0.14400602
      17
Molecule       2261 -1616.31504491   CC12CC1CC2O
C     -0.04554591     1.52971487     0.00027996
C      0.04962963     0.03075812     0.00184724
C     -0.84060815    -0.85128701     0.83639363
C      0.64733146    -0.94439077     1.02931338
C      1.24221519    -1.81156770    -0.08292480
C      0.66101045    -0.79510584    -1.12817179
O     -0.28240564    -1.25046549    -2.07582332
H      0.90579042     1.99311920    -0.28680816
H     -0.81007727     1.87549369    -0.70560774
H     -0.31591455     1.91014796     0.99088459
H     -1.38376988    -0.32975035     1.61856213
H     -1.38767255    -1.67273173     0.38157516
H      1.12452129    -0.71328667     1.97416419
H      2.33423618    -1.84977712    -0.09340656
H      0.84592855    -2.83044678    -0.15137851
H      1.47272243    -0.24001079    -1.62024448
H      0.18201376    -1.77767183    -2.73368938
      16
Molecule       2262 -1490.42723279   CC12CN1CC2O
C      0.02841085     1.52565998     0.04186209
C     -0.03404852     0.03032959    -0.04678780
C     -0.87877718    -0.81615627     0.82054390
N      0.58468904    -0.90532419     0.99491524
C      1.04069533    -1.79692331    -0.12841368
C      0.51296665    -0.80101728    -1.19977351
O     -0.47073224    -1.21621527    -2.12289721
H      1.01833202     1.90148017    -0.23909951
H     -0.70922077     1.98132448    -0.62888616
H     -0.18477487     1.86308989     1.06017429
H     -1.37493145    -0.32301697     1.65113888
H     -1.41646339    -1.66450534     0.40421525
H      2.12717372    -1.90833497    -0.11286620
H      0.56827094    -2.78501913    -0.12777630
H      1.33829470    -0.28427282    -1.70765565
H     -0.03574720    -1.69469800    -2.83590491
      16
Molecule       2263 -1494.19856470   CC12NC1CC2O
C     -0.06388291     1.52929596     0.04527993
C      0.14982584     0.04984002    -0.01417831
N     -0.79021732    -0.91388717     0.61869969
C      0.65822536    -0.94472011     0.97159633
C      1.32311251    -1.78880506    -0.11279778
C      0.74643306    -0.77408101    -1.17718188
O     -0.16254503    -1.24735562    -2.12939512
H      0.84583609     2.06910854    -0.23865777
H     -0.86139085     1.83746707    -0.64063639
H     -0.34352775     1.85118851     1.05479136
H     -1.27965410    -0.41468411     1.36065426
H      0.97194439    -0.79659063     1.99807514
H      2.41489725    -1.77861769    -0.07249209
H      0.96333116    -2.81698485    -0.20191159
H      1.53718199    -0.24589305    -1.71595044
H     -0.91557902    -1.57240611    -1.61589883
      15
Molecule       2264 -1432.39390208   CC12OC1CC2O
C     -0.10702546     1.51069849     0.05560225
C      0.17215179     0.04685909    -0.02486421
O     -0.76142621    -0.86488419     0.59196820
C      0.63239294    -0.95932508     0.94967594
C      1.30016352    -1.81535429    -0.12547350
C      0.77113854    -0.77590733    -1.19076261
O     -0.13888601    -1.21476487    -2.15902520
H      0.79062886     2.08977017    -0.18398248
H     -0.88838931     1.79204346    -0.65898382
H     -0.44500249     1.78377556     1.05880466
H      0.87366832    -0.85245094     2.00107928
H      2.39106970    -1.83677632    -0.06220316
H      0.91489598    -2.83324191    -0.22439136
H      1.58339990    -0.26574746    -1.71476049
H     -0.90185342    -1.54607208    -1.66693024
      19
Molecule       2265 -1802.01141204   CC1CC2CC12C
C     -0.11674991     1.55914113     0.02590205
C      0.07459301     0.04707875     0.00372927
C      1.17822622    -0.57831519    -0.91886470
C      1.77019001    -1.29005192     0.30191106
C      2.17249559    -0.26992222     1.33225977
C      0.71996727    -0.65266271     1.21925191
C     -0.05770368    -1.23645079     2.36452037
H      0.81983971     2.08367210     0.24153542
H     -0.48286259     1.92224995    -0.94105228
H     -0.84644447     1.85498804     0.78820122
H     -0.88673666    -0.43241769    -0.21312488
H      0.76505604    -1.25313696    -1.67199763
H      1.84729995     0.13111835    -1.41972545
H      2.16124370    -2.30106646     0.31579933
H      2.67790165    -0.66553831     2.20828651
H      2.53250800     0.70945349     1.02415266
H     -0.47564447    -0.45107467     3.00693463
H     -0.89386609    -1.85020755     2.00856322
H      0.57649192    -1.86960449     2.99425278
      17
Molecule       2266 -1614.62704444   CC1CC2CC12O
C     -0.12533171     1.58152758     0.00841726
C      0.06023844     0.06942898    -0.00067731
C      1.17073125    -0.57866178    -0.90380042
C      1.72363522    -1.31427852     0.32286457
C      2.15909013    -0.29948731     1.35774873
C      0.69869217    -0.62720283     1.21207592
O     -0.03579715    -1.19147564     2.24319045
H      0.81396141     2.10330708     0.22094352
H     -0.49048371     1.94065480    -0.96003551
H     -0.85538554     1.88428759     0.76794138
H     -0.89670523    -0.42073243    -0.20740996
H      0.76280709    -1.23593510    -1.67448765
H      1.86575501     0.12527822    -1.37493227
H      2.07675203    -2.33746826     0.34847173
H      2.61328886    -0.72978505     2.24500667
H      2.57615152     0.65926719     1.05582577
H     -0.07612820    -0.55933984     2.96871877
      17
Molecule       2267 -1617.44330694   CC1CC2OC12C
C     -0.08434674     1.54223592     0.04985972
C      0.03228385     0.02781730    -0.04367091
C      1.17079496    -0.58453194    -0.94352776
C      1.71955111    -1.27850218     0.30690772
O      2.01819422    -0.24592395     1.26018713
C      0.66178369    -0.71237933     1.16275279
C     -0.00784198    -1.19462611     2.40809995
H      0.87089114     1.97539762     0.35947440
H     -0.36093602     1.97709980    -0.91650871
H     -0.84777364     1.84005870     0.77751028
H     -0.93186315    -0.42287810    -0.30276403
H      0.78998754    -1.27435052    -1.70062293
H      1.85716983     0.12756800    -1.40960119
H      2.28237057    -2.20191326     0.39202985
H     -0.31595632    -0.35178257     3.03767212
H     -0.90296010    -1.77762811     2.16753670
H      0.67324896    -1.82025126     2.99129924
      17
Molecule       2268 -1611.80136930   CC1OC2CC12C
C     -0.07374925     1.54312937    -0.02603079
C      0.10163761     0.04021299     0.03760833
O      1.16662404    -0.46525229    -0.82445714
C      1.71105021    -1.20727656     0.26886709
C      2.19565925    -0.28132818     1.34130410
C      0.72203734    -0.64620621     1.26393832
C     -0.05375626    -1.26327889     2.38987829
H      0.82952775     2.06792544     0.29563925
H     -0.30310654     1.85373816    -1.05038238
H     -0.90551721     1.85320089     0.61602592
H     -0.83672903    -0.46267571    -0.23711045
H      2.07722161    -2.20918157     0.07401709
H      2.72122331    -0.75327095     2.16674354
H      2.56217521     0.70476551     1.07023446
H     -0.43756029    -0.49972720     3.07764273
H     -0.91009197    -1.83710631     2.01733606
H      0.57303574    -1.94303545     2.97590091
      15
Molecule       2269 -1423.22912628   CC1OC2CC12O
C     -0.06855863     1.56247562    -0.03341518
C      0.09130100     0.05945310     0.03662189
O      1.16409642    -0.46297600    -0.81107865
C      1.68484272    -1.22571592     0.27863269
C      2.18621850    -0.31260599     1.36761354
C      0.70983767    -0.63372588     1.25765263
O     -0.02361891    -1.24132845     2.25637983
H      0.84292980     2.07929563     0.27902973
H     -0.30334770     1.87301891    -1.05638477
H     -0.89321423     1.88204949     0.61332201
H     -0.84617093    -0.44668806    -0.22926320
H      2.03213936    -2.23370233     0.08837439
H      2.66995712    -0.82693103     2.19329479
H      2.59456937     0.66291565     1.11856349
H     -0.02014080    -0.66604195     3.02914002
      15
Molecule       2270 -1428.94008996   OC1CC2CC12O
O     -0.04857890     1.44848579    -0.09028792
C      0.00091822     0.04390853     0.04317158
C      0.22425701    -0.59105545     1.46501557
C     -1.11605371    -1.31698762     1.31284445
C     -2.21237222    -0.28775443     1.15612033
C     -1.35811729    -0.63695364    -0.03048362
O     -1.87597311    -1.19720966    -1.18460017
H      0.85092122     1.78867004    -0.05387827
H      0.68258419    -0.40548431    -0.69122103
H      1.09582101    -1.24809356     1.50761603
H      0.27319175     0.13277702     2.28471425
H     -1.32481315    -2.33988741     1.59783422
H     -3.21489801    -0.69954458     1.09807325
H     -2.13749409     0.68203544     1.64099635
H     -2.42573025    -0.53526834    -1.61832751
      17
Molecule       2271 -1658.67005154   C#CCC1CCC1
C      0.03168058    -1.20844633    -0.13721387
C     -0.00177619    -0.01646530     0.01618998
C     -0.00216417     1.43110138     0.19619319
C      1.39151514     2.05157094     0.05057253
C      2.07289701     2.06170388    -1.34555309
C      2.59621208     3.49019842    -1.03327543
C      1.51710828     3.60037861     0.07816371
H      0.04788221    -2.26141810    -0.27112460
H     -0.67969161     1.89063718    -0.53648345
H     -0.41138572     1.67759967     1.18544651
H      2.06270109     1.60379584     0.79075496
H      2.80319245     1.27926117    -1.56157740
H      1.32822578     2.07148507    -2.14851011
H      3.60661702     3.46975854    -0.61508245
H      2.57070660     4.22777658    -1.83852378
H      0.60449761     4.07900151    -0.29361286
H      1.79525380     4.07324334     1.02332811
      15
Molecule       2272 -1470.10157358   C#CCC1CCO1
C     -0.02679611    -1.19237291     0.15302546
C     -0.02580854     0.00765652     0.09289148
C     -0.00281074     1.46192421     0.00472166
C      1.40696305     2.03126624    -0.17103113
C      1.56007281     3.56703216    -0.11054950
C      2.53048287     3.27505781     1.05099423
O      2.22658082     1.86492833     1.00607422
H     -0.03030861    -2.25210375     0.21636384
H     -0.61408271     1.79373842    -0.84605081
H     -0.44663620     1.90173223     0.90659409
H      1.88203170     1.56699755    -1.04551692
H      1.98497504     4.04558669    -0.99365728
H      0.64819608     4.09340280     0.18100065
H      3.58744567     3.47116085     0.83037845
H      2.28399950     3.71733311     2.02294529
      15
Molecule       2273 -1467.60094834   C#CCC1COC1
C     -0.04883187    -1.15618307    -0.24229569
C     -0.04435156     0.03227869    -0.06231949
C      0.00353211     1.47436490     0.14956269
C      1.43523058     2.02464966     0.13437346
C      2.13413258     2.05953473    -1.24246281
O      2.12510287     3.50325796    -1.26018467
C      1.55962226     3.56285246     0.06351019
H     -0.06816881    -2.20601086    -0.40000611
H     -0.58511925     1.98014991    -0.62762580
H     -0.47346772     1.72400059     1.10650104
H      2.02160606     1.55440698     0.92595381
H      3.15389233     1.65607366    -1.26431524
H      1.56452828     1.63011173    -2.07584216
H      0.61338916     4.12016430     0.08437746
H      2.25113738     4.01315113     0.78706409
      16
Molecule       2274 -1577.22183250   N#CCC1CCC1
N      0.06351692    -1.17686044    -0.14262633
C      0.02773608    -0.03175998     0.00963747
C      0.01390176     1.41854597     0.19699886
C      1.40535916     2.04382491     0.04887782
C      2.08147612     2.06757194    -1.34941841
C      2.59535657     3.49720262    -1.02610542
C      1.51503070     3.59301751     0.08571662
H     -0.67459585     1.85701195    -0.53561786
H     -0.39935694     1.63704924     1.18926480
H      2.08017527     1.59755301     0.78594742
H      2.81526967     1.29041987    -1.57106452
H      1.33580815     2.07958402    -2.15127471
H      3.60553527     3.48018733    -0.60820037
H      2.56347753     4.23957502    -1.82600448
H      0.59875158     4.06556748    -0.28433893
H      1.78768453     4.06049350     1.03470874
      14
Molecule       2275 -1387.99070454   N#CCC1CCO1
N     -0.02604813    -1.14076514     0.28019394
C     -0.01564259     0.01031473     0.18307601
C      0.00338085     1.46468874     0.04259359
C      1.41757868     2.02195318    -0.15002355
C      1.56751768     3.55851275    -0.12799155
C      2.52418453     3.29673487     1.05340904
O      2.22651351     1.88219517     1.03183354
H     -0.61468760     1.74337047    -0.81970901
H     -0.44646694     1.91645830     0.93336552
H      1.88909374     1.53330474    -1.01260610
H      2.00466260     4.01001462    -1.01889034
H      0.65328226     4.09471868     0.13605870
H      3.58282674     3.49091763     0.84418755
H      2.26016199     3.75554788     2.01229074
      14
Molecule       2276 -1385.27107850   N#CCC1COC1
N     -0.09393253    -1.09615447    -0.31643707
C     -0.06745623     0.04231363    -0.12046195
C     -0.00001716     1.48257863     0.12284178
C      1.44186983     2.00633252     0.12325806
C      2.13257876     2.07648200    -1.25706493
O      2.07531850     3.51851581    -1.25804382
C      1.56889040     3.54576269     0.08951255
H     -0.58427509     1.99589815    -0.65034027
H     -0.48314797     1.69886604     1.08294202
H      2.02012510     1.50822925     0.90307885
H      3.16446572     1.70583935    -1.27617941
H      1.58154005     1.63794688    -2.09771439
H      0.63115465     4.11094618     0.16903311
H      2.29634337     3.96395106     0.79662717
      15
Molecule       2277 -1446.87556560   N#CCN1CCC1
N      0.07605688    -1.19018914    -0.17935671
C      0.03863379    -0.03744850    -0.11842855
C     -0.01312376     1.42584524    -0.01530996
N      1.31150655     1.99587056     0.09485012
C      2.07636098     1.79904408     1.34715478
C      2.60326590     3.24721275     1.20232767
C      1.41833003     3.46445224     0.23056552
H     -0.49656622     1.81826495    -0.91816401
H     -0.67125054     1.68214486     0.83902595
H      1.42878618     1.68156817     2.23150622
H      2.79256068     0.97359128     1.32043736
H      2.62667310     3.86073087     2.10247293
H      3.57081719     3.29410320     0.70064877
H      1.59834521     3.99894202    -0.70734556
H      0.54892152     3.91543169     0.73750810
      14
Molecule       2278 -1318.38170665   N=COC1COC1
N      0.03738618     1.30904684     0.06678141
C      0.02488261     0.05045244     0.00727626
O     -1.11937562    -0.62415791     0.24913881
C     -1.10122766    -2.03222711     0.17500820
C     -1.74850038    -2.77293842     1.36100864
O     -2.60992515    -3.50578771     0.46533395
C     -2.23305651    -2.67323457    -0.65099262
H      0.97039951     1.65848067    -0.14045448
H      0.87444385    -0.60553305    -0.22979896
H     -0.10114949    -2.39430511    -0.08379417
H     -1.10964348    -3.43333074     1.95692936
H     -2.30564605    -2.09702726     2.02204773
H     -3.01430113    -1.95123397    -0.92045166
H     -1.94959437    -3.26049970    -1.53084935
      17
Molecule       2279 -1633.38769504   O=CCC1CCC1
O     -0.63231380     0.89798616     0.75531011
C      0.00447422     1.07043184    -0.25190624
C      1.35691003     1.74105832    -0.32525442
C      1.33697547     2.96167021    -1.24765930
C      0.60744246     4.25475485    -0.78140822
C      1.75548703     5.08252455    -1.41905727
C      2.63524560     3.80281574    -1.40376808
H     -0.39248467     0.73885902    -1.24167215
H      1.67106786     2.01182940     0.68771087
H      2.07145722     1.00440829    -0.72241210
H      0.96928605     2.66617341    -2.23803065
H     -0.41083905     4.42467442    -1.13915858
H      0.60846238     4.33613397     0.31025915
H      1.51324313     5.39509345    -2.43878678
H      2.11926190     5.95234002    -0.86803168
H      3.25165183     3.74942365    -0.50054808
H      3.27024827     3.60077155    -2.26994106
      15
Molecule       2280 -1445.20827294   O=CCC1CCO1
O     -0.53578473     0.55925074     0.62554045
C      0.17306604     0.92019364    -0.27933680
C      1.37179078     1.83273237    -0.11632745
C      1.29030338     3.05015949    -1.03490321
C      2.56212196     3.90773605    -1.21799370
C      2.41083819     3.55214697    -2.71125783
O      1.29332639     2.67981768    -2.43446808
H     -0.01574847     0.59767049    -1.32585919
H      1.44242456     2.14153085     0.93144409
H      2.27221689     1.26129995    -0.38095729
H      0.39427410     3.63933878    -0.79436801
H      2.47028480     4.96310730    -0.95924423
H      3.45156231     3.49476817    -0.73787617
H      2.12206249     4.38747789    -3.36094862
H      3.24475044     3.01410893    -3.17570965
      15
Molecule       2281 -1441.38862281   O=CCC1COC1
O     -0.17969967    -0.02288779    -0.14676166
C      0.01383604     1.16122841    -0.05228638
C      1.36230111     1.83247302    -0.19848751
C      1.35509126     2.90312104    -1.29161079
C      0.60715583     4.23290770    -1.02506928
O      1.79643128     5.00424116    -1.27889768
C      2.59899399     3.81391010    -1.40631782
H     -0.83055753     1.86165632     0.15050248
H      1.60981413     2.30508986     0.76342449
H      2.11101456     1.06103838    -0.40311816
H      1.07947976     2.45653148    -2.25051581
H     -0.20559918     4.48793167    -1.71459962
H      0.24941081     4.36097550     0.00668901
H      3.31670661     3.71128655    -0.58042734
H      3.14380589     3.78222307    -2.35672149
      16
Molecule       2282 -1505.34062283   O=CCN1CCC1
O     -0.32469895     0.04135064     0.30809413
C     -0.08827870     1.17141665    -0.02944736
C      1.30564578     1.77304345    -0.11823705
N      1.39408059     2.73423794    -1.18992118
C      1.57246023     2.25495548    -2.57901721
C      2.48724381     3.47429616    -2.84350712
C      2.59794630     3.58386065    -1.30320772
H     -0.89498389     1.89051956    -0.29839822
H      1.47280075     2.30130405     0.83304387
H      2.04571763     0.95400906    -0.17214145
H      2.12348424     1.30169700    -2.63464165
H      0.64873453     2.16115465    -3.15899220
H      3.40823381     3.29543330    -3.39797985
H      1.95064633     4.31456020    -3.28694193
H      2.50632720     4.57278185    -0.84182036
H      3.50943935     3.09671574    -0.92066094
      16
Molecule       2283 -1530.81750727   O=CNC1CCC1
O      0.19011482    -0.36047367     0.44296711
C     -0.01061037     0.81275114     0.21236366
N      0.94136405     1.72575638    -0.12713336
C      2.34257460     1.41417866    -0.26032482
C      3.08479089     1.78782603    -1.57261192
C      4.32668529     2.13624946    -0.70672836
C      3.38756686     2.25282641     0.52531261
H     -1.01855757     1.27224718     0.25593553
H      0.64333072     2.67469174    -0.29414032
H      2.43968160     0.35057426    -0.03860023
H      3.17798303     1.01667166    -2.34045809
H      2.65168164     2.68516119    -2.02789257
H      5.00935190     1.28731489    -0.61708433
H      4.90394853     3.01934748    -0.98577167
H      3.04049385     3.28228755     0.66611515
H      3.73038253     1.86505579     1.48711531
      14
Molecule       2284 -1338.75631160   O=CNC1COC1
O     -0.06449775    -0.11731663     0.38956268
C     -0.05849577     1.06470367     0.12605655
N      1.05257549     1.80067664    -0.16895685
C      2.37973074     1.24970688    -0.20343889
C      3.26831205     1.52816045    -1.43913184
O      4.34375378     1.99261458    -0.60071383
C      3.50598403     1.97479802     0.57106823
H     -0.97650475     1.68397061     0.09693475
H      0.92956302     2.78103014    -0.37240095
H      2.28667524     0.19296487     0.04236319
H      3.55780299     0.66752761    -2.05149917
H      2.87937500     2.32141069    -2.09465414
H      3.23385743     2.98755374     0.90347853
H      3.96656872     1.43567637     1.40575189
      15
Molecule       2285 -1461.88559210   O=COC1CCC1
O     -0.63081764     0.21568315    -0.26837752
C     -0.32762665     1.36467606    -0.15218570
O      0.92881794     1.76620583     0.11460687
C      1.19468394     3.15976924     0.23574095
C      1.94124377     3.60268595     1.51191987
C      2.78347973     4.55632149     0.61717447
C      2.35949293     3.70795050    -0.61565160
H     -1.03616836     2.21127698    -0.24984469
H      0.26886509     3.72711846     0.08176786
H      1.35275305     4.02844739     2.32725744
H      2.54299567     2.77537998     1.89691306
H      2.36533254     5.56560328     0.58493665
H      3.85066681     4.62784951     0.83050254
H      3.07742294     2.90989654    -0.82169246
H      2.11460953     4.22021840    -1.54838192
      13
Molecule       2286 -1268.52356930   O=COC1COC1
O     -0.17526901     0.01003309    -0.06751706
C     -0.08950034     1.19884191    -0.07196433
O      1.06696152     1.84702076     0.18750051
C      1.07407391     3.26381861     0.15904477
C      1.74118449     3.94628179     1.36705600
O      2.63132046     4.67384482     0.49600392
C      2.21667854     3.90329806    -0.65067994
H     -0.92840589     1.89032131    -0.28423282
H      0.07777814     3.64583855    -0.08387034
H      1.11966178     4.61082917     1.97634486
H      2.27148943     3.23573770     2.01342118
H      2.97291159     3.17226297    -0.96305010
H      1.93885017     4.53680340    -1.49955913
      17
Molecule       2287 -1665.66301707   CC#CC1CCC1
C      0.26163954     1.58132539    -0.31366591
C      0.13054002     0.14422862    -0.11944592
C      0.02649744    -1.04641173     0.03685792
C     -0.12073176    -2.47215402     0.24648185
C     -0.01747526    -3.05125704     1.69650610
C     -1.15129309    -4.04690460     1.33744968
C     -1.54217980    -3.12023348     0.15665139
H      1.07401474     1.81891797    -1.00975026
H     -0.65872438     2.01478047    -0.72126124
H      0.47631900     2.09425123     0.63073719
H      0.56586826    -3.02094891    -0.40875359
H      0.95004586    -3.45285853     2.00560744
H     -0.34484665    -2.31002850     2.42984777
H     -0.75386277    -5.00395927     0.98679733
H     -1.90989307    -4.24471100     2.09745542
H     -2.31145160    -2.39896965     0.44367263
H     -1.82245905    -3.57830557    -0.79442118
      15
Molecule       2288 -1474.98108721   CC#CC1CCO1
C      0.18690258     1.58740555    -0.16416059
C      0.02727380     0.14393015    -0.07453384
C     -0.11292030    -1.05028551    -0.00208373
C     -0.27114804    -2.49014339     0.08724339
C      0.28941033    -3.20819038     1.34729602
C     -1.15890555    -3.69336922     1.54124751
O     -1.62265305    -2.91523609     0.41781637
H      0.87395161     1.96175915     0.60275691
H      0.58157851     1.88659346    -1.14129175
H     -0.77345427     2.09578296    -0.02434882
H      0.05093799    -2.95899002    -0.85293497
H      1.03985986    -3.97542402     1.15396631
H      0.65123951    -2.52477356     2.11523495
H     -1.31667679    -4.76813888     1.38517719
H     -1.65002419    -3.39518543     2.47459751
      15
Molecule       2289 -1474.36487291   CC#CC1COC1
C      0.07952139     1.54003593    -0.09202575
C      0.05802228     0.08583011    -0.02781841
C      0.04386943    -1.11787602     0.02162912
C      0.00969158    -2.56243019     0.09711813
C      0.05295683    -3.24703753     1.49334128
O     -1.10210376    -4.04712124     1.18120790
C     -1.35918449    -3.29257302    -0.01724663
H      0.90683631     1.89992564    -0.71361451
H     -0.85022325     1.93269573    -0.51852354
H      0.19742696     1.98060350     0.90419064
H      0.74782968    -3.00279126    -0.57963513
H      0.93472204    -3.85860434     1.71261847
H     -0.13242260    -2.55660560     2.32562452
H     -2.22245402    -2.62395765     0.08987063
H     -1.49976305    -3.93711326    -0.89155344
      16
Molecule       2290 -1518.39783986   CCN=C1CCO1
C      1.01683498     0.71131773    -0.39173522
C     -0.41852622     0.39110736     0.02755486
N     -0.80682209    -0.92880466    -0.46439046
C     -1.87012847    -1.06075963    -1.10535871
C     -2.58704967    -2.21754482    -1.77084958
C     -3.62429065    -1.14027965    -2.14719519
O     -2.83622015    -0.12380088    -1.45975257
H      1.33785426     1.66859866     0.03127257
H      1.70017751    -0.07011935    -0.04724936
H      1.09896031     0.77438844    -1.48133586
H     -0.47554509     0.36490350     1.12347954
H     -1.09931361     1.18234730    -0.31256536
H     -2.04625775    -2.67630400    -2.60019014
H     -2.93189434    -2.99538339    -1.08753334
H     -3.71818636    -0.90989304    -3.21143361
H     -4.61391472    -1.24012426    -1.69444906
      21
Molecule       2291 -1941.48856923   CCCC1CCC1
C      0.03143091     1.57209774     0.02385168
C     -0.01632908     0.04308343     0.08801782
C     -1.42832294    -0.52617295    -0.09647827
C     -1.48977390    -2.04532681    -0.01496547
C     -1.24268098    -2.74962506     1.35261108
C     -2.36661492    -3.75844445     0.99384078
C     -2.87506716    -2.75064230    -0.07174047
H      1.05106377     1.94779005     0.15604889
H     -0.33647325     1.93965843    -0.94074507
H     -0.59216143     2.02044860     0.80550979
H      0.64524704    -0.37740614    -0.68115691
H      0.38720844    -0.29547225     1.05124635
H     -2.09527855    -0.09867017     0.66635816
H     -1.82868658    -0.19805098    -1.06661973
H     -0.82628280    -2.48077749    -0.77312227
H     -0.24460280    -3.14528951     1.55695754
H     -1.53545188    -2.10171483     2.18635285
H     -1.96414052    -4.66545542     0.53319565
H     -3.05805249    -4.05296711     1.78692375
H     -3.66229958    -2.10361459     0.33038951
H     -3.21052644    -3.14448614    -1.03476111
      19
Molecule       2292 -1754.51710286   CCCC1CCO1
C      0.13368502     1.53311438     0.09763256
C      0.05700936     0.00838847    -0.01163479
C      0.61392670    -0.52810872    -1.33521622
C      0.59035217    -2.04369908    -1.41289668
C      1.36565662    -2.73370482    -2.55825513
C      2.13609159    -3.43454042    -1.42225777
O      1.44608525    -2.66487881    -0.41721286
H      1.16954697     1.88316900     0.02593179
H     -0.43416884     2.01925034    -0.70396463
H     -0.27029317     1.88530292     1.05193422
H      0.61315301    -0.45441073     0.81142862
H     -0.98585903    -0.31707191     0.09983871
H      0.03551502    -0.12771815    -2.18030418
H      1.64903441    -0.18613044    -1.46824188
H     -0.44213053    -2.40916782    -1.30332012
H      0.78339100    -3.37812346    -3.21837214
H      1.96610586    -2.04879212    -3.16127116
H      1.93650607    -4.50945596    -1.32129818
H      3.22024484    -3.27413252    -1.39069877
      19
Molecule       2293 -1750.85621262   CCCC1COC1
C     -0.07760321     1.57401488    -0.02856812
C     -0.05259153     0.04366472    -0.05951488
C      0.81569951    -0.52231858    -1.18974910
C      0.82947232    -2.04478333    -1.23731969
C     -0.43725183    -2.76280083    -1.76199548
O      0.30110772    -3.39262394    -2.82790010
C      1.51697792    -2.71756773    -2.44755546
H      0.92940809     1.98363595     0.10849735
H     -0.47441216     1.98227353    -0.96468420
H     -0.70270995     1.94712137     0.78856628
H      0.31436713    -0.33807713     0.90245383
H     -1.07763265    -0.33626494    -0.16426184
H      0.45965596    -0.13508976    -2.15495173
H      1.84541041    -0.15543003    -1.07593957
H      1.17350759    -2.44756276    -0.27975864
H     -0.89803526    -3.49890837    -1.09202928
H     -1.22193349    -2.09502269    -2.14547830
H      1.86222148    -2.02295787    -3.22617895
H      2.32516342    -3.42382944    -2.22076406
      19
Molecule       2294 -1753.31228468   CCOC1CCC1
C      0.25854618     1.41375168    -0.14386427
C     -0.01197962    -0.04048464     0.20388564
O     -1.29102351    -0.39087391    -0.29013884
C     -1.63856586    -1.72793117    -0.06003065
C     -2.08839894    -2.16870815     1.36478208
C     -3.21320769    -2.99755123     0.68447688
C     -3.02700527    -2.13162301    -0.59233034
H      1.24396447     1.71790961     0.22174903
H      0.22809142     1.56030972    -1.22729113
H     -0.49585943     2.06290349     0.30977413
H      0.75687609    -0.69486610    -0.24169970
H      0.03292204    -0.18980573     1.29497461
H     -0.85110913    -2.39915834    -0.44056042
H     -1.37229234    -2.69223334     2.00246698
H     -2.49573689    -1.31023408     1.90745782
H     -2.91243121    -4.03612255     0.52158622
H     -4.19738715    -2.99314560     1.15644033
H     -3.68727259    -1.25986340    -0.58616323
H     -3.08250198    -2.61613385    -1.56946316
      17
Molecule       2295 -1561.28936709   CCOC1COC1
C      0.00100166     1.48203324     0.05806791
C     -0.13748660    -0.01624088    -0.14847398
O      0.89537740    -0.44719450    -1.01923007
C      0.89476484    -1.82493986    -1.25339383
C     -0.07856580    -2.38735478    -2.32146419
O      1.02293500    -2.92619768    -3.08118759
C      1.99102992    -2.27923285    -2.22852976
H      0.97490160     1.71982493     0.49503375
H     -0.08460511     2.01012308    -0.89571056
H     -0.78128173     1.84792027     0.72962229
H     -0.06390434    -0.55125505     0.81319837
H     -1.12435738    -0.25643289    -0.57657270
H      0.87199023    -2.38330829    -0.30650359
H     -0.78152841    -3.16793759    -2.00881072
H     -0.61699672    -1.60145619    -2.86845361
H      2.48728090    -1.43403512    -2.72195703
H      2.74287935    -2.98016810    -1.84998211
      19
Molecule       2296 -1747.73184297   COCC1CCC1
C      0.03810608     1.37343831    -0.04003390
O      0.11088652    -0.03045015    -0.04319148
C      0.57668970    -0.56174820     1.17973075
C      0.64414445    -2.06870997     1.06167448
C      1.71797640    -2.70127507     0.13333587
C      1.94871606    -3.79643361     1.20991791
C      1.25305296    -2.87076779     2.24584269
H      1.02419183     1.83541273     0.13033664
H     -0.33234278     1.68659756    -1.01948309
H     -0.65008429     1.74716326     0.73555780
H      1.57663283    -0.15513753     1.41767597
H     -0.09394550    -0.26849321     2.00793408
H     -0.35065164    -2.44966382     0.80751723
H      1.40465883    -3.01772143    -0.86351799
H      2.58704697    -2.04311076     0.03060656
H      1.35644881    -4.69400013     1.00960371
H      2.97764475    -4.10154512     1.41430116
H      1.98132377    -2.26978018     2.80144556
H      0.56387549    -3.32564262     2.96156622
      17
Molecule       2297 -1559.32526245   COCC1CCO1
C     -0.39611235     1.36705585     0.32965122
O     -0.42991377    -0.03120498     0.48572109
C     -0.85937083    -0.70550767    -0.67455658
C     -0.84550835    -2.19420695    -0.37944410
C     -1.98365775    -2.76353482     0.49325419
C     -2.34419870    -3.57837425    -0.76545126
O     -1.28579736    -2.95456194    -1.52704991
H     -0.05097038     1.79449010     1.27427561
H      0.29470333     1.67132527    -0.47250882
H     -1.39186383     1.77653101     0.09640847
H     -1.87652119    -0.39120121    -0.96517159
H     -0.19470693    -0.49574800    -1.52993895
H      0.16249894    -2.49027897    -0.06079380
H     -1.67014047    -3.34308527     1.36193724
H     -2.72619342    -2.02603868     0.80339002
H     -2.19923405    -4.66263758    -0.68247419
H     -3.33029141    -3.38750716    -1.20534660
      17
Molecule       2298 -1557.07877855   COCC1COC1
C     -0.12518481     1.37343917    -0.11192521
O     -0.08273323    -0.03340774    -0.08752141
C      0.75879594    -0.57770305    -1.07965782
C      0.70277955    -2.08833331    -0.97461217
C     -0.60808718    -2.74171853    -1.46114014
O      0.05583152    -3.32724028    -2.60311590
C      1.34102566    -2.85604344    -2.15253248
H      0.86898594     1.81511073     0.06176799
H     -0.50516810     1.75456143    -1.07308181
H     -0.79831722     1.69500148     0.68641455
H      0.43099893    -0.25672295    -2.08467503
H      1.79610675    -0.22127019    -0.94892021
H      1.02963504    -2.40065396     0.01924452
H     -1.02645518    -3.50678932    -0.79538670
H     -1.40589087    -2.04857859    -1.75310280
H      1.84553702    -2.24255306    -2.91108925
H      2.00614536    -3.68133031    -1.86760780
      19
Molecule       2299 -1752.07232597   OCCC1CCC1
O     -0.02089286     1.44022839    -0.06201610
C      0.03182107     0.02488971     0.04696073
C     -1.38189286    -0.51578679    -0.12806543
C     -1.46079945    -2.03188654    -0.02062358
C     -1.23684098    -2.71873802     1.36023348
C     -2.37264740    -3.71559671     1.00633710
C     -2.85665244    -2.71523939    -0.07757849
H      0.86741541     1.78464467     0.06742940
H      0.69247877    -0.40910270    -0.72214685
H      0.43026055    -0.28333350     1.02734367
H     -2.02750077    -0.05374404     0.62986268
H     -1.76096826    -0.18683866    -1.10412009
H     -0.80005995    -2.49181735    -0.76669570
H     -0.24671725    -3.12658191     1.57953938
H     -1.52722990    -2.05354863     2.18089519
H     -1.98022198    -4.63504859     0.56197888
H     -3.07518422    -3.98779299     1.79744606
H     -3.63563649    -2.04949049     0.30898905
H     -3.19028917    -3.11685850    -1.03783645
      17
Molecule       2300 -1565.02555847   OCCC1CCO1
O     -0.10318142     1.41836521    -0.16432775
C     -0.01378435     0.00229128    -0.09616336
C     -1.42166893    -0.54436145     0.10563498
C     -1.45012416    -2.05859758     0.19059166
C     -2.82127952    -2.76691732     0.11333722
C     -2.22356462    -3.47909058    -1.11647174
O     -1.01531479    -2.69534242    -1.03992643
H      0.77118575     1.76323677    -0.36664914
H      0.40816467    -0.42197418    -1.01860352
H      0.63171637    -0.31601525     0.73960941
H     -1.84379427    -0.12408578     1.02761296
H     -2.05423123    -0.21151848    -0.72537462
H     -0.82945623    -2.40257887     1.03195623
H     -3.08531320    -3.40229097     0.95974388
H     -3.65435268    -2.09639255    -0.10796287
H     -2.02400061    -4.55005715    -0.98121507
H     -2.74629988    -3.33600976    -2.06935274
      17
Molecule       2301 -1561.28434701   OCCC1COC1
O     -0.10149327     1.45483845     0.05024478
C      0.00433294     0.04057415     0.07810703
C     -1.39444095    -0.53735300    -0.10138242
C     -1.41553642    -2.05899895    -0.07842316
C     -1.24012211    -2.77722583     1.28162441
O     -2.49713945    -3.46616658     1.13435848
C     -2.79480721    -2.75666678    -0.08518199
H      0.77663705     1.82606924     0.17521795
H      0.66307088    -0.32760778    -0.72603521
H      0.43293812    -0.30826530     1.03249928
H     -2.04187302    -0.14117449     0.69088073
H     -1.80169216    -0.17114396    -1.05197830
H     -0.74645540    -2.46015367    -0.84611417
H     -0.39796070    -3.47426527     1.36868398
H     -1.23831802    -2.10957607     2.15542722
H     -3.65028216    -2.07705525     0.03341141
H     -2.99747449    -3.43921481    -0.91911808
      17
Molecule       2302 -1666.28864401   CC#CC1CC1C
C      0.07500712     1.51171215     0.04147380
C      0.03947060     0.05605379     0.04095773
C      0.01511231    -1.14940052     0.04334003
C      0.00051670    -2.58400710     0.03115166
C     -0.48029040    -3.36396399     1.24914035
C     -1.31041034    -3.36618019    -0.00165815
C     -2.64237398    -2.65611839    -0.05347110
H      1.05875025     1.88324124    -0.26715980
H     -0.66644710     1.93411152    -0.64636716
H     -0.13037886     1.91750465     1.03865409
H      0.82268461    -3.03744093    -0.51595302
H      0.06966844    -4.25760917     1.52297531
H     -0.83785815    -2.77786331     2.08866850
H     -1.26140989    -4.27682466    -0.59314634
H     -2.61094786    -1.72166544     0.51332579
H     -2.91893221    -2.40810116    -1.08390925
H     -3.43577375    -3.28418719     0.36632663
      15
Molecule       2303 -1478.45560714   CC#CC1CC1O
C     -0.11146199     1.42197912     0.03415296
C     -0.06886370    -0.03385876     0.02933566
C      0.01031167    -1.23842651     0.03998767
C      0.01811156    -2.67100940     0.02320559
C     -0.44322451    -3.45353138     1.25607879
C     -1.33457526    -3.37384286     0.05332278
O     -2.49890299    -2.61687229     0.09266579
H      0.89774691     1.84352132     0.09903232
H     -0.57718083     1.81581481    -0.87601033
H     -0.68188233     1.79984480     0.88978231
H      0.79312615    -3.13113083    -0.58223558
H      0.06955487    -4.38382403     1.47484587
H     -0.73799180    -2.86894443     2.11954237
H     -1.43689838    -4.26097536    -0.56639779
H     -2.25308086    -1.69428508    -0.06178659
      16
Molecule       2304 -1535.41903421   CC#CC1CN1C
C      0.11096681     1.52773637     0.03781579
C      0.06312659     0.07284800     0.03867979
C      0.02826054    -1.13219440     0.05002193
C      0.00664455    -2.56934926     0.00924496
C     -0.44756699    -3.35623086     1.20508349
N     -1.25593486    -3.33655268    -0.00008081
C     -2.50842182    -2.59458869     0.05696564
H      1.14596343     1.88731062     0.03173599
H     -0.38921052     1.94527922    -0.84321876
H     -0.37775466     1.94350014     0.92594963
H      0.77046723    -3.01416012    -0.62530913
H      0.03463982    -4.30016329     1.44633851
H     -0.78688207    -2.77659923     2.06221752
H     -2.46227491    -1.69021017     0.68136953
H     -2.79622273    -2.29669760    -0.95581789
H     -3.28356986    -3.25727770     0.45416224
      16
Molecule       2305 -1541.25236223   CC#CC1NC1C
C      0.10239159     1.51970307     0.05330145
C      0.04843155     0.06531834     0.03814793
C      0.00304300    -1.13861032     0.03876565
C     -0.03125282    -2.57489312     0.00040440
N     -0.52742574    -3.29141915     1.20542060
C     -1.30833649    -3.36058517    -0.03393742
C     -2.66416600    -2.70273658    -0.02417009
H      1.12795912     1.88109772    -0.08160824
H     -0.50943508     1.95274482    -0.74606074
H     -0.26563874     1.91845111     1.00516846
H      0.80983399    -3.02806679    -0.52165778
H      0.01609134    -4.14108582     1.33487845
H     -1.25299730    -4.28994276    -0.60060302
H     -2.62569855    -1.75763637     0.52141009
H     -3.00390208    -2.50114662    -1.04568079
H     -3.40258398    -3.35123326     0.45901030
      15
Molecule       2306 -1478.90929649   CC#CC1OC1C
C      0.11028634     1.52016677     0.06715553
C      0.04350895     0.06713446     0.03478471
C     -0.01506688    -1.13611973     0.01676763
C     -0.04224285    -2.57268290    -0.02916028
O     -0.51390104    -3.27464235     1.13798188
C     -1.30216654    -3.35257537    -0.04717883
C     -2.66410570    -2.71337983    -0.01634915
H      1.14716961     1.87131048     0.02785252
H     -0.42440337     1.96325654    -0.78027472
H     -0.33911022     1.91338974     0.98556101
H      0.83475777    -3.03313403    -0.48493033
H     -1.25382628    -4.32606231    -0.54058809
H     -2.61238665    -1.71069644     0.41274070
H     -3.07277536    -2.64200136    -1.03003557
H     -3.35278822    -3.31756312     0.58319040
      17
Molecule       2307 -1656.72790974   CC1CC1CC#C
C      0.09504927     1.56934241    -0.19843265
C      0.04459295     0.06788481    -0.01050455
C      1.30511772    -0.76577805    -0.02349360
C      0.50865431    -0.62827742     1.24991700
C      1.06965314     0.13296499     2.44465494
C      1.90870573    -0.70380509     3.29823076
C      2.58949748    -1.40913891     3.99377219
H      1.00199151     2.00796925     0.22766169
H      0.08475621     1.82359768    -1.26398199
H     -0.76509461     2.06349071     0.26767871
H     -0.82086830    -0.39489624    -0.47876785
H      1.30855565    -1.71858187    -0.54117171
H      2.25013472    -0.23244257    -0.07511575
H     -0.06946160    -1.50016176     1.54244246
H      1.65388398     0.99540315     2.10390073
H      0.24542777     0.54489322     3.04280736
H      3.19603726    -2.02486148     4.61013755
      16
Molecule       2308 -1575.38071972   CC1CC1CC#N
C      0.07781697     1.56810756    -0.17708072
C      0.04037736     0.06478703    -0.00241013
C      1.30504109    -0.75962787    -0.03853650
C      0.52332784    -0.64014910     1.24644116
C      1.08998770     0.12403238     2.43450640
C      1.98214981    -0.70418435     3.24864520
N      2.68004603    -1.36851731     3.88648981
H      0.99121977     2.01029844     0.23167320
H      0.04476147     1.82912461    -1.24013816
H     -0.77628432     2.05266954     0.30920222
H     -0.82961516    -0.40058210    -0.45873027
H      1.30891631    -1.71060309    -0.55876583
H      2.24567367    -0.21977068    -0.09883161
H     -0.04494516    -1.51688249     1.54210738
H      1.65119604     1.00377523     2.10458092
H      0.28255652     0.49284291     3.07898001
      16
Molecule       2309 -1526.20280264   CC1CN1CC#C
C      1.10608012     1.43763392     0.04786148
C      0.23881574     0.19920976    -0.00182313
C      0.78374475    -1.16091560     0.27714630
N     -0.17608705    -0.54767722     1.18932885
C      0.22553114    -0.13239143     2.54009242
C      1.65343028    -0.10884383     2.87406918
C      2.82154566    -0.12958046     3.16182107
H      1.95132795     1.32572497     0.72896035
H      1.49864893     1.65461598    -0.95150947
H      0.52396694     2.31084811     0.36502921
H     -0.56999903     0.26833589    -0.72956499
H      0.42632499    -2.03315627    -0.26490086
H      1.82260135    -1.21439001     0.59642369
H     -0.21026399     0.85597119     2.73042001
H     -0.26777874    -0.82021345     3.23883769
H      3.85148378    -0.13536164     3.42125628
      15
Molecule       2310 -1443.81959449   CC1CN1CC#N
C      0.23353331     0.95997087    -1.76094373
C      0.30705586    -0.30667763    -0.93591115
C      1.25652350    -1.40489971    -1.27570744
N      1.42827216    -0.63454647    -0.04447247
C      2.56425665     0.27453284     0.02632749
C      3.73971058    -0.42132290     0.56464523
N      4.67765540    -0.95768471     0.97227096
H      1.16784046     1.18197974    -2.28243978
H     -0.54565803     0.85334354    -2.52252064
H     -0.02944824     1.82459990    -1.14162148
H     -0.64618942    -0.59197123    -0.49390957
H      0.98743659    -2.44887161    -1.14482099
H      1.95171508    -1.21544901    -2.09330821
H      2.85884706     0.72137855    -0.93653456
H      2.31468768     1.10100290     0.70197753
      16
Molecule       2311 -1534.06737881   CC1NC1CC#C
C      0.07431587     1.53903856    -0.22173096
C      0.00310742     0.05563933     0.05453669
N      1.26854213    -0.69893425     0.04239295
C      0.50404254    -0.60316984     1.29239961
C      1.15893979     0.14460995     2.44601744
C      1.96950552    -0.73417906     3.28325008
C      2.61907211    -1.48011138     3.96597201
H      0.96640436     1.98802504     0.22007146
H      0.11267895     1.72363710    -1.30058757
H     -0.80797259     2.05300366     0.17540630
H     -0.85968298    -0.43265651    -0.39902701
H      1.15059695    -1.61171608    -0.38725361
H     -0.04000716    -1.48985410     1.61373196
H      1.78407980     0.94934848     2.04689585
H      0.38165429     0.61833910     3.06060850
H      3.20407401    -2.12827159     4.56980342
      15
Molecule       2312 -1452.53758354   CC1NC1CC#N
C      0.03073820     1.54639283    -0.19086356
C     -0.00338235     0.05669834     0.05600032
N      1.27301470    -0.67349298    -0.00730106
C      0.54549762    -0.61988599     1.26412921
C      1.22517798     0.12580773     2.40395876
C      2.11749290    -0.74784567     3.16680838
N      2.80668657    -1.45511243     3.76665362
H      0.93182839     2.00450733     0.22272165
H      0.02394849     1.75101721    -1.26642548
H     -0.84485894     2.03561040     0.24936374
H     -0.87157246    -0.43992477    -0.37704005
H      1.16667572    -1.58002380    -0.45255518
H      0.02679964    -1.51990571     1.58882682
H      1.80911261     0.96137863     2.00984958
H      0.47550309     0.53900912     3.08928586
      15
Molecule       2313 -1471.35345497   CC1OC1CC#C
C      0.11698667     1.50676600    -0.22123831
C     -0.03023185     0.04308055     0.10950682
O      1.15793345    -0.75941857     0.12530012
C      0.43891311    -0.60066026     1.34756523
C      1.13560859     0.13851292     2.48007533
C      1.99973192    -0.73788561     3.26412317
C      2.69632172    -1.47773136     3.90500196
H      0.95844889     1.96513869     0.30173557
H      0.28158846     1.63254814    -1.29637904
H     -0.79712416     2.05004294     0.04193979
H     -0.87034170    -0.44268843    -0.39229885
H     -0.08264834    -1.50184248     1.67455414
H      1.72242175     0.96722094     2.07253510
H      0.37170250     0.57991232     3.13479627
H      3.32169053    -2.12458161     4.46867182
      14
Molecule       2314 -1388.99158214   CC1OC1CC#N
C      0.05750794     1.52914340    -0.18665264
C     -0.03242052     0.05203664     0.09980192
O      1.17900767    -0.71418962     0.04838719
C      0.50099845    -0.61959947     1.29641568
C      1.21655071     0.11505554     2.42000369
C      2.16342558    -0.74966353     3.12503167
N      2.89944480    -1.44124975     3.68563598
H      0.91072849     1.99716938     0.30827818
H      0.16650489     1.69234247    -1.26350593
H     -0.85801254     2.03576272     0.13687882
H     -0.87556538    -0.44523576    -0.38415435
H      0.01995514    -1.54458737     1.61753441
H      1.75697568     0.98001286     2.02774669
H      0.48093282     0.48493859     3.14474763
      16
Molecule       2315 -1526.42933355   CN1CC1CC#C
C     -0.28659166     1.41563847     0.21780642
N      0.03449041    -0.00041367     0.12018382
C      1.38748002    -0.37438026    -0.27317553
C      0.89925976    -0.62902452     1.11267251
C      1.50762986     0.12378139     2.29253609
C      0.57374186     0.29270334     3.40224991
C     -0.20803611     0.41736537     4.30656169
H      0.56383013     2.06348164     0.48356077
H     -0.66870288     1.75224853    -0.75106937
H     -1.07203527     1.55741549     0.96579560
H      1.47700126    -1.18118355    -0.99619331
H      2.12070507     0.42427110    -0.39385543
H      0.58079124    -1.63663833     1.37474676
H      2.38599507    -0.43690520     2.63856319
H      1.88433522     1.10172031     1.97383212
H     -0.89418533     0.53340503     5.10845607
      15
Molecule       2316 -1444.33917233   CN1CC1CC#N
C     -0.26604673     1.42738290     0.19575791
N      0.03846745     0.00600046     0.11625407
C      1.38744170    -0.39578452    -0.25678111
C      0.87517529    -0.63047488     1.12423052
C      1.49289064     0.12584027     2.29681786
C      0.54215252     0.34592709     3.38855661
N     -0.21611068     0.51530732     4.24378331
H      0.58900347     2.06670876     0.46793628
H     -0.62683861     1.75821180    -0.78263797
H     -1.06407743     1.58657361     0.92672578
H      1.47200349    -1.21307253    -0.96801563
H      2.13870225     0.38648451    -0.37384952
H      0.53738617    -1.62864329     1.39642790
H      2.33937714    -0.45106918     2.68746370
H      1.89466189     1.09347425     1.98275366
      15
Molecule       2317 -1469.42072580   OC1CC1CC#C
O     -0.15078532     1.47756323     0.20364666
C     -0.03474996     0.08565765     0.11404159
C     -0.67080197    -0.78435967     1.17046010
C     -1.28743095    -0.67662150    -0.20871288
C     -2.60033532     0.06983206    -0.39941013
C     -3.76666647    -0.74356518    -0.06983343
C     -4.71662039    -1.42904639     0.19972240
H      0.39379809     1.77497482     0.93953937
H      0.89260331    -0.26185052    -0.34127572
H     -0.18156937    -1.70735643     1.46138198
H     -1.18773739    -0.27026676     1.97467658
H     -1.16842560    -1.53848299    -0.85808724
H     -2.58775248     0.97801467     0.21178936
H     -2.67708930     0.41177739    -1.43985015
H     -5.56176408    -2.02523282     0.43868906
      14
Molecule       2318 -1388.28751652   OC1CC1CC#N
O     -0.08950324     1.44165381     0.19002290
C      0.01673038     0.05044076     0.09805526
C     -0.61409078    -0.81324235     1.16103186
C     -1.25047829    -0.69678669    -0.20869663
C     -2.54413088     0.08393660    -0.37935959
C     -3.71863942    -0.67762863     0.04690894
N     -4.64006353    -1.28816524     0.38397243
H      0.47307842     1.73862374     0.91258522
H      0.93061257    -0.30597253    -0.37601979
H     -0.13738240    -1.74641765     1.43859722
H     -1.10970531    -0.29545038     1.97607158
H     -1.15801586    -1.55787017    -0.86244529
H     -2.49069388     1.01444156     0.19279341
H     -2.67942150     0.37288676    -1.42818726
      17
Molecule       2319 -1632.18664191   CC1CC1CC=O
C      0.08124253     1.57106660    -0.18186146
C     -0.04490716     0.08263665     0.05864792
C      1.14041919    -0.83827748    -0.09140523
C      0.53147670    -0.60909211     1.27628711
C      1.29066544     0.12911651     2.36458743
C      2.25744409    -0.79001641     3.08289478
O      2.30907349    -0.94109975     4.27622253
H      1.06362795     1.95393889     0.10953331
H     -0.05174363     1.80087612    -1.24459656
H     -0.67509512     2.13315816     0.37716419
H     -0.99489610    -0.32958631    -0.27201782
H      1.00853383    -1.80293082    -0.56871719
H      2.10200340    -0.37485306    -0.29346579
H     -0.07050779    -1.42908643     1.66001611
H      1.88602810     0.93998023     1.92409531
H      0.61936755     0.57176810     3.10728057
H      2.94334768    -1.34707976     2.40310964
      16
Molecule       2320 -1527.92406111   CC1CC1NC=O
C     -0.19771414     1.39780302     0.35419703
C      0.05362560    -0.07295639     0.11881985
C      1.37404459    -0.55970226    -0.43005461
C      0.99428998    -0.86707354     0.99548814
N      1.72634539    -0.21897122     2.04517447
C      1.17046086     0.07413122     3.25462383
O      0.00194467    -0.07095860     3.53803695
H      0.71477074     1.91009676     0.67171366
H     -0.55339868     1.88285634    -0.56092536
H     -0.94889735     1.54089291     1.13649488
H     -0.82116583    -0.63277777    -0.19997439
H      1.39470961    -1.37615916    -1.14298371
H      2.14689890     0.18783965    -0.58342949
H      0.69334710    -1.88584561     1.22657320
H      2.72984390    -0.15947489     1.96528541
H      1.92278468     0.47927763     3.96247140
      15
Molecule       2321 -1457.99126834   CC1CC1OC=O
C      0.05189160     1.55937476    -0.03826208
C      0.06738511     0.04715673    -0.00233947
C      1.37682693    -0.71028604     0.08731472
C      0.42187908    -0.69195873     1.25305620
O      0.73324429     0.09812083     2.38551275
C      1.67131140    -0.39484095     3.22318479
O      1.99245940     0.16593751     4.22676273
H      0.81614256     1.97928557     0.61946250
H      0.23555994     1.92216593    -1.05457543
H     -0.91710999     1.94882518     0.29016469
H     -0.70933914    -0.42815247    -0.59518508
H      1.50360729    -1.63511835    -0.46433146
H      2.27870250    -0.11534225     0.18947307
H     -0.12882170    -1.59384734     1.50472793
H      2.09403010    -1.35543913     2.87355966
      16
Molecule       2322 -1503.03076047   CC1CN1CC=O
C     -0.00816036     1.58147380    -0.24372349
C     -0.02854758     0.08895940     0.00324799
C      1.20692999    -0.73689261    -0.11809035
N      0.57413004    -0.53355898     1.18472391
C      1.27332952     0.28084057     2.16291387
C      2.00607524    -0.61674435     3.14999596
O      2.98787461    -0.28659136     3.76141117
H      0.97085944     2.02458830    -0.04633274
H     -0.25973738     1.78645660    -1.28943661
H     -0.74802550     2.09622342     0.37931394
H     -0.97068377    -0.38494952    -0.27012691
H      1.17297041    -1.74851180    -0.51355642
H      2.13636504    -0.20340891    -0.31657220
H      1.99410228     1.00681274     1.75919318
H      0.53108294     0.84713927     2.74527304
H      1.53810943    -1.61863344     3.27175097
      16
Molecule       2323 -1509.67671326   CC1NC1CC=O
C      0.10526194     1.53841743    -0.25034687
C     -0.06819046     0.08218313     0.10685036
N      1.11783357    -0.78515233     0.02053373
C      0.48174572    -0.56347176     1.33302377
C      1.31324153     0.15114827     2.38200237
C      2.37121261    -0.77009243     2.95461235
O      2.52802216    -0.99348358     4.12772255
H      1.07655342     1.91891259     0.07252984
H      0.04540313     1.67159139    -1.33566907
H     -0.68015899     2.14912026     0.20784474
H     -1.00753671    -0.34664859    -0.24165844
H      0.87638241    -1.70025582    -0.34851582
H     -0.11292917    -1.38289265     1.73553529
H      1.83433917     0.99757126     1.91967609
H      0.69063459     0.52682423     3.19943300
H      3.01462447    -1.24867888     2.18295517
      15
Molecule       2324 -1446.83917005   CC1OC1CC=O
C      0.15229582     1.52407042    -0.24900996
C     -0.08942966     0.08996374     0.14318338
O      1.02526494    -0.80910413     0.10174177
C      0.41029087    -0.55418381     1.37126691
C      1.26284926     0.12530702     2.42265500
C      2.35722797    -0.80071612     2.92362100
O      2.57020215    -1.03890063     4.08397674
H      1.07031003     1.92231983     0.18756207
H      0.23906539     1.60287415    -1.33754022
H     -0.68814852     2.15165869     0.06619638
H     -1.00104320    -0.33927247    -0.27832609
H     -0.16723101    -1.39944408     1.75178769
H      1.75336111     1.00704151     1.99408616
H      0.65508007     0.44262822     3.27547771
H      2.97031137    -1.25618539     2.11525587
      16
Molecule       2325 -1501.43500389   CN1CC1CC=O
C     -0.10918292     1.55738075     0.29372123
N      0.01513735     0.11587514     0.12405857
C      1.30152716    -0.40858805    -0.31614169
C      0.80938953    -0.67073762     1.06679701
C      1.51137431    -0.07020165     2.27490909
C      0.56470007     0.12350517     3.44305335
O      0.46371843     1.13592273     4.08562405
H      0.82118407     2.06897642     0.58455533
H     -0.44365584     1.98823571    -0.65505681
H     -0.86893988     1.77249667     1.05132744
H      1.27351603    -1.18458225    -1.07701612
H      2.12966393     0.29369589    -0.41471045
H      0.36784404    -1.64660418     1.27078576
H      2.28585758    -0.78042471     2.60140300
H      2.00456315     0.87957783     2.05942546
H     -0.05716983    -0.77174564     3.68093178
      15
Molecule       2326 -1444.32536712   OC1CC1CC=O
O     -0.17791801     1.48924752     0.13182148
C     -0.04247515     0.10102632     0.05126128
C     -0.56434738    -0.76907885     1.16693140
C     -1.30129048    -0.69166263    -0.15902262
C     -2.64418854     0.01428415    -0.23566365
C     -3.76261333    -0.87789114     0.25788406
O     -4.55260290    -0.58380193     1.11733071
H      0.42094942     1.80847741     0.81451268
H      0.84841369    -0.23755927    -0.47787377
H     -0.02910554    -1.67638620     1.42435386
H     -1.02341523    -0.25632004     2.00630950
H     -1.20568487    -1.55664009    -0.80999387
H     -2.63840701     0.93922825     0.34304218
H     -2.85931067     0.27290025    -1.28295675
H     -3.80976847    -1.87452267    -0.24297970
      14
Molecule       2327 -1340.37842358   OC1CC1NC=O
O     -0.08139972     1.42681345     0.04204395
C      0.02775824     0.02985882     0.02547431
C     -0.48512634    -0.76422353     1.20401087
C     -1.27599794    -0.70116304    -0.09082218
N     -2.45281120     0.10384017    -0.16801722
C     -3.68986158    -0.42307328    -0.35663877
O     -3.94018540    -1.60844662    -0.42070789
H      0.50686605     1.76983793     0.72223833
H      0.88275481    -0.35259154    -0.52945089
H      0.01120344    -1.69205257     1.46606945
H     -0.88330426    -0.19657210     2.03822948
H     -1.33177952    -1.59553870    -0.69947492
H     -2.31861286     1.10391237    -0.17955537
H     -4.46028691     0.36808531    -0.45173345
      14
Molecule       2328 -1318.46265537   OC1CC1OC=N
O     -0.48642073     1.30625168    -0.35857524
C     -0.22389813    -0.04377437    -0.14663289
C     -0.27049937    -0.65425398     1.23464320
C     -1.35348009    -0.96893465     0.23619157
O     -2.58725838    -0.33869391     0.50408865
C     -3.38867144    -0.14547408    -0.57517169
N     -4.49164913     0.44548705    -0.42891288
H     -1.27746717     1.53819873     0.14301744
H      0.52569195    -0.39966427    -0.84524584
H      0.43229705    -1.43706321     1.49697670
H     -0.55685651    -0.00250263     2.05360508
H     -1.44124866    -1.96852785    -0.18160666
H     -2.96870615    -0.54824981    -1.50529494
H     -4.97589634     0.50616481    -1.32214550
      13
Molecule       2329 -1268.03850448   OC1CC1OC=O
O     -0.49700034     1.26083296    -0.40826083
C     -0.22143056    -0.07307650    -0.11973165
C     -0.30917847    -0.63333983     1.27503285
C     -1.34662953    -1.01387843     0.24815457
O     -2.61116940    -0.41548642     0.45108720
C     -3.27778883    -0.04865027    -0.67493170
O     -4.34769332     0.47615354    -0.63213716
H     -1.08968355     1.61112154     0.26550771
H      0.55726014    -0.44314331    -0.77764888
H      0.40605781    -1.38303444     1.59394365
H     -0.64999471     0.03178282     2.06254403
H     -1.38974117    -2.02857840    -0.13619662
H     -2.72502513    -0.29667066    -1.59823386
      19
Molecule       2330 -1751.07082086   CC1CC1CCO
C      0.05099381     1.56255953    -0.18258414
C      0.04060748     0.06107711     0.00722726
C      1.31820868    -0.74296072    -0.03319534
C      0.54454026    -0.61811063     1.26201551
C      1.11399439     0.13855257     2.44316894
C      2.03822899    -0.72881236     3.29155944
O      2.50611497     0.06089746     4.37543697
H      0.94820468     2.02404604     0.23906704
H      0.02478645     1.81660627    -1.24814671
H     -0.81785399     2.03321113     0.29152552
H     -0.82127431    -0.42348597    -0.44556352
H      1.33107790    -1.69395296    -0.55478943
H      2.24861906    -0.18654634    -0.10702008
H     -0.01806919    -1.50426176     1.54986022
H      1.68051675     1.01488560     2.11180438
H      0.30719951     0.51303859     3.08586114
H      1.48875815    -1.61436678     3.65192019
H      2.87222385    -1.09466346     2.67163669
H      3.09473482    -0.48033701     4.90922943
      18
Molecule       2331 -1624.07921957   CC1CN1CCO
C      0.04414886     1.51705625    -0.24603792
C      0.08993937     0.02618503     0.00739308
C      1.37478575    -0.72467028    -0.00368065
N      0.62526182    -0.55305090     1.24327504
C      1.19590399     0.31994734     2.26852206
C      1.78261988    -0.54434874     3.38403461
O      2.78351062    -1.42667616     2.90738033
H      0.97341079     2.01679677     0.03737930
H     -0.12478370     1.70754171    -1.31111849
H     -0.77734479     1.98709736     0.30629193
H     -0.79785566    -0.50085423    -0.34113016
H      1.42936983    -1.73661370    -0.39839141
H      2.28830563    -0.14361099    -0.12419431
H      1.98096669     0.98603776     1.87753719
H      0.39834061     0.94821801     2.68467511
H      2.26089514     0.09352459     4.13514301
H      0.96811153    -1.09661301     3.87661019
H      2.34491322    -2.01981643     2.28805244
      18
Molecule       2332 -1628.58913013   CC1NC1CCO
C      0.09579949     1.54618297    -0.22470311
C      0.02439919     0.06320727     0.05108147
N      1.29482562    -0.68318325     0.07966916
C      0.48259401    -0.58847223     1.30970352
C      1.09326389     0.13908256     2.48456279
C      2.11038241    -0.72609051     3.22071639
O      2.60369270     0.02224197     4.32217387
H      0.97425073     1.99705499     0.24095707
H      0.16069414     1.72996094    -1.30260684
H     -0.79830938     2.05637369     0.15018878
H     -0.81600266    -0.43184223    -0.43602382
H      1.18605425    -1.59547011    -0.35414743
H     -0.07284177    -1.48439822     1.59136834
H      1.59522986     1.05202269     2.15390773
H      0.30577458     0.43651475     3.18807986
H      1.63140100    -1.66092367     3.55863837
H      2.91685902    -1.00209568     2.52481207
H      3.29402290    -0.49260203     4.74958745
      17
Molecule       2333 -1566.61378493   CC1OC1CCO
C      0.15226650     1.53011811    -0.21822063
C      0.01510850     0.06076014     0.08756592
O      1.21641017    -0.71561212     0.16110066
C      0.41819848    -0.58683111     1.34804702
C      1.03917691     0.11597425     2.52906041
C      2.13339975    -0.72799138     3.17678469
O      2.62216708    -0.00963969     4.29908065
H      0.96043960     1.99228139     0.35133774
H      0.36631484     1.67198940    -1.28279905
H     -0.78204945     2.05587355     0.00706926
H     -0.78272354    -0.43531491    -0.47067579
H     -0.11005497    -1.50850803     1.60769414
H      1.47046136     1.07644661     2.23595649
H      0.26292315     0.32096187     3.27681839
H      1.72242510    -1.70641352     3.47672641
H      2.92701693    -0.91706350     2.43882834
H      3.34986638    -0.50870730     4.68095755
      21
Molecule       2334 -1940.29943878   CCCC1CC1C
C     -0.17310649     1.53615838     0.05233738
C     -0.14650876     0.01431187    -0.11004254
C      0.92676422    -0.46929045    -1.09536061
C      0.94729825    -1.97705583    -1.24487195
C      0.02724806    -2.67763692    -2.21995886
C      1.52050914    -2.69040219    -2.44993680
C      2.14027263    -1.96508813    -3.62507773
H      0.78856022     1.91352884     0.41825893
H     -0.37880390     2.03299913    -0.90260114
H     -0.94471021     1.84991198     0.76253844
H      0.02386509    -0.45626432     0.86737456
H     -1.12828523    -0.34023057    -0.44865099
H      0.75532096     0.00506270    -2.06928570
H      1.91144634    -0.11708259    -0.75606897
H      1.09820248    -2.49614055    -0.30005568
H     -0.47125582    -3.59268380    -1.91847878
H     -0.56754576    -2.04777982    -2.87611595
H      2.01245443    -3.63268954    -2.21969410
H      1.60162722    -1.04572937    -3.87123453
H      3.18356776    -1.69444770    -3.42557128
H      2.12831579    -2.59778058    -4.51973087
      19
Molecule       2335 -1752.67097000   CCCC1CC1O
C      0.02222702     1.54086872    -0.08479116
C      0.19543612     0.02032066    -0.04590879
C      0.45986245    -0.51513013     1.36714090
C      0.61851620    -2.02069485     1.41148511
C      1.95151765    -2.66293692     1.06621498
C      1.43173646    -2.68656690     2.48276784
O      2.01493528    -1.85631262     3.44739949
H      0.91837884     2.05051962     0.28674051
H     -0.16557313     1.89739444    -1.10257746
H     -0.81931583     1.86027720     0.54029688
H     -0.70220593    -0.46181633    -0.45576952
H      1.02318212    -0.27519873    -0.70316924
H      1.35766903    -0.04615710     1.78347774
H     -0.36712583    -0.21982954     2.02756213
H     -0.26328325    -2.57339432     1.09478875
H      1.97256446    -3.58409606     0.49375587
H      2.77781911    -1.98628392     0.87007488
H      1.06647983    -3.63818911     2.86989270
H      2.88781414    -2.20795112     3.64999559
      20
Molecule       2336 -1810.05294589   CCCC1CN1C
C      0.00716836     1.56217384    -0.03103039
C     -0.12457443     0.05689530     0.21313479
C      0.99427953    -0.50667003     1.10102290
C      0.92524027    -2.01161578     1.26638944
C      1.53379408    -2.69935922     2.44170070
N      0.08758184    -2.69877284     2.25516493
C     -0.71148196    -1.93847517     3.20291559
H      0.95631387     1.80122918    -0.52388004
H     -0.80123176     1.93648406    -0.66671028
H     -0.02417879     2.12150352     0.91079947
H     -1.09725227    -0.15985778     0.67157719
H     -0.11951164    -0.47392809    -0.74786905
H      1.96661780    -0.26117789     0.65146980
H      0.98300295    -0.00753800     2.07634982
H      0.94603812    -2.54450209     0.31465500
H      2.03435022    -3.65924554     2.33888905
H      1.94429829    -2.05839797     3.22295284
H     -0.22906450    -1.02917281     3.59561940
H     -1.65832419    -1.64962876     2.73468112
H     -0.94263855    -2.58354716     4.05709085
      19
Molecule       2337 -1755.99300513   CCCC1OC1C
C     -0.23909087     1.51840779     0.01615844
C     -0.13791413     0.00077507    -0.15135306
C      1.06335852    -0.42976222    -1.00574746
C      1.14847125    -1.92999634    -1.14835668
O      0.18315562    -2.56765493    -1.99772458
C      1.56605697    -2.65538302    -2.36087930
C      1.98818970    -2.01374424    -3.65802750
H      0.65541278     1.92586047     0.50091027
H     -0.34468740     2.01793522    -0.95341712
H     -1.10369985     1.79456074     0.62761285
H     -0.06929367    -0.47522145     0.83578566
H     -1.05226444    -0.38704779    -0.61530447
H      0.99537604     0.04145074    -1.99150124
H      1.99366648    -0.06961124    -0.54446496
H      1.29228281    -2.45345256    -0.19863093
H      1.98935640    -3.65061170    -2.20280359
H      1.54447584    -1.02512072    -3.78874993
H      3.07878860    -1.91759791    -3.69939964
H      1.67643842    -2.63664857    -4.50313527
      20
Molecule       2338 -1812.02960071   CCCN1CC1C
C     -0.21500762     1.52457838     0.12748493
C     -0.15378462     0.01193767    -0.09634008
C      0.91651426    -0.39334370    -1.11185072
N      0.95794976    -1.84456484    -1.25064753
C      0.14777765    -2.45221532    -2.30232330
C      1.63640552    -2.45961407    -2.39302097
C      2.36767680    -1.66802992    -3.45619782
H      0.73923698     1.91058042     0.50366128
H     -0.44189102     2.05796263    -0.80261075
H     -0.98810829     1.78651490     0.85612547
H      0.04842474    -0.50653883     0.84746255
H     -1.12822835    -0.35301066    -0.44507671
H      0.72384278     0.12901344    -2.06508337
H      1.90149625    -0.05955552    -0.76024447
H     -0.40767596    -3.34645173    -2.03037598
H     -0.37917727    -1.78401971    -2.98481995
H      2.14664218    -3.38223787    -2.11649161
H      1.80171921    -0.79760541    -3.79602662
H      3.34084093    -1.31985919    -3.09190798
H      2.55210262    -2.30327229    -4.32916948
      19
Molecule       2339 -1750.56316570   CCOC1CC1C
C     -0.01518565     1.47003025    -0.05487626
C     -0.18934031    -0.01649807    -0.31446105
O      1.04749502    -0.53822217    -0.77346037
C      1.00660374    -1.90218869    -1.04568956
C      0.46745564    -2.37543561    -2.37686614
C      1.95631724    -2.42391625    -2.08231487
C      2.90911333    -1.49250149    -2.79807225
H      0.76077613     1.64042643     0.69678693
H      0.27858008     1.98795249    -0.97244718
H     -0.95133016     1.90655604     0.30594995
H     -0.49777661    -0.53714132     0.60720241
H     -0.97576762    -0.19510870    -1.06420748
H      0.80835101    -2.52289672    -0.16965111
H     -0.09899067    -3.29935146    -2.42318259
H      0.13468376    -1.60318465    -3.06329053
H      2.36019495    -3.41161569    -1.87488665
H      2.47154414    -0.49771983    -2.90670783
H      3.84518247    -1.38162407    -2.23994324
H      3.15531471    -1.87404284    -3.79482214
      17
Molecule       2340 -1561.75497911   CCOC1CC1O
C     -0.32478505     1.44987643    -0.03110075
C     -0.31678407    -0.04771217    -0.27984278
O     -1.35614004    -0.63875080     0.50143335
C     -1.43801384    -2.02462763     0.32558701
C     -2.73104986    -2.65947420     0.76465933
C     -2.43254724    -2.48752829    -0.71064860
O     -3.10526010    -1.51361152    -1.44891435
H      0.47646542     1.93206073    -0.59875591
H     -1.27754694     1.89070045    -0.33926748
H     -0.17661161     1.66375979     1.03104263
H     -0.47292875    -0.27436436    -1.34423392
H      0.65100048    -0.48450358     0.01190401
H     -0.49863588    -2.55683382     0.47485389
H     -2.69423514    -3.64914523     1.20683004
H     -3.47434599    -1.99318794     1.19032342
H     -2.22219431    -3.36473344    -1.31329017
H     -2.96087045    -0.68015457    -0.98067522
      18
Molecule       2341 -1620.73961418   CN1CC1CCO
C     -0.25554585     1.42434067     0.06280399
N      0.03220308    -0.00098210     0.10249320
C      1.39301851    -0.42128305    -0.20735080
C      0.85735718    -0.56467761     1.17702767
C      1.42493171     0.23744534     2.32925433
C      0.43386465     0.40333693     3.47759222
O      1.10612357     1.07108862     4.53414043
H      0.58041549     2.07703101     0.35996646
H     -0.53541917     1.69232095    -0.96131510
H     -1.10983041     1.64346193     0.71204017
H      1.49567225    -1.28204429    -0.86371956
H      2.14167309     0.35639725    -0.36210037
H      0.51254973    -1.55622392     1.47329719
H      2.31024325    -0.28107521     2.71774839
H      1.76521376     1.22471616     2.00397304
H     -0.44422262     0.97466708     3.13742150
H      0.07163962    -0.58807774     3.79618717
H      0.48834067     1.18039386     5.26273064
      19
Molecule       2342 -1745.98799416   COCC1CC1C
C     -0.23386216     1.34823208    -0.04447656
O     -0.21685772    -0.05178811    -0.16586656
C      0.82660027    -0.51500983    -1.00190029
C      0.79373033    -2.01930931    -1.01730772
C     -0.13364757    -2.76003860    -1.95070322
C      1.35874362    -2.83982335    -2.15755059
C      2.02008373    -2.23583783    -3.37897189
H      0.70395921     1.73581124     0.38638156
H     -0.38975580     1.84433236    -1.01664600
H     -1.06095972     1.61099576     0.61992968
H      0.70669396    -0.10428271    -2.01775445
H      1.79887330    -0.15220106    -0.62318915
H      0.91423476    -2.44860757    -0.02643754
H     -0.66612272    -3.62828086    -1.57862338
H     -0.70219940    -2.16091628    -2.65600857
H      1.81869881    -3.77266924    -1.84044044
H      1.50770206    -1.33240097    -3.72133807
H      3.06580088    -1.97244606    -3.18324460
H      2.00949311    -2.94868437    -4.21102014
      17
Molecule       2343 -1558.45490682   COCC1CC1O
C     -0.00967853     1.34364334     0.16692636
O     -0.07071937    -0.05813385     0.25058515
C     -1.28942585    -0.57767672    -0.24819174
C     -1.24000691    -2.07948239    -0.16841815
C     -1.52955152    -2.76950808     1.15090785
C     -2.50273029    -2.87359054     0.00572776
O     -3.70687884    -2.15954331     0.04742326
H      0.95675166     1.65584759     0.57098975
H     -0.08995530     1.69795904    -0.87388273
H     -0.81064480     1.82615936     0.75070285
H     -2.14373505    -0.19355813     0.32838957
H     -1.43667991    -0.25630000    -1.29388900
H     -0.47553209    -2.53084849    -0.79378999
H     -0.94674648    -3.63971110     1.43183254
H     -1.81635994    -2.12577017     1.97611745
H     -2.56300507    -3.82557322    -0.52182428
H     -4.27102033    -2.57182046     0.70956972
      18
Molecule       2344 -1616.09102403   COCC1CN1C
C      0.14857431     1.35802458     0.00598307
O      0.37560860    -0.03039199     0.00371831
C      0.39838427    -0.58003325    -1.29847027
C      0.55501216    -2.07403733    -1.18256158
C      1.25888191    -2.84193192    -2.25148438
N      1.83687966    -2.72494242    -0.92108268
C      3.03862573    -1.91941794    -0.76052253
H      0.93630225     1.90421191    -0.53779418
H     -0.82067394     1.61500670    -0.45100629
H      0.14603618     1.68836535     1.04752019
H     -0.54513906    -0.35535047    -1.82626681
H      1.21003275    -0.13176925    -1.89293936
H     -0.27540277    -2.54812014    -0.66160274
H      0.91317594    -3.82947632    -2.54610399
H      1.71244106    -2.26322179    -3.05723553
H      3.15672380    -1.11601772    -1.50483732
H      3.03463386    -1.46561008     0.23445250
H      3.91101831    -2.57573320    -0.84127267
      18
Molecule       2345 -1623.04822152   COCC1NC1C
C     -0.26906177     1.34764476    -0.00699829
O     -0.16961670    -0.05295959    -0.07820918
C      0.78499332    -0.48578321    -1.02603827
C      0.80261087    -1.99091641    -1.01441447
N     -0.08235694    -2.68528449    -1.96418514
C      1.37623833    -2.82833320    -2.10333740
C      2.01109398    -2.28472034    -3.36267123
H      0.68729404     1.81316089     0.28303868
H     -0.58313684     1.78618867    -0.96775150
H     -1.02007815     1.58547529     0.75050213
H      0.52935028    -0.11492924    -2.02966446
H      1.78392043    -0.09141343    -0.76576955
H      0.87316207    -2.39761843    -0.00654048
H     -0.49150425    -3.51036868    -1.53525621
H      1.80847095    -3.77129373    -1.76822558
H      1.52261887    -1.36469535    -3.69024074
H      3.07579764    -2.07869443    -3.20689989
H      1.92629921    -3.01297838    -4.17644122
      17
Molecule       2346 -1560.40144119   COCC1OC1C
C     -0.27370537     1.35496043    -0.02268441
O     -0.15635428    -0.04594941    -0.07687368
C      0.80510525    -0.47827668    -1.01431004
C      0.84125515    -1.98326140    -0.98152590
O     -0.01816043    -2.69382579    -1.87838912
C      1.39583965    -2.81812660    -2.05872456
C      1.98917817    -2.29418158    -3.34352754
H      0.67610621     1.83470464     0.26472402
H     -0.59051256     1.77731077    -0.98954441
H     -1.03006850     1.59062006     0.72966571
H      0.55238386    -0.12311727    -2.02418806
H      1.80157137    -0.07578707    -0.75531785
H      0.85487802    -2.38434899     0.03338149
H      1.78604226    -3.79268309    -1.75603134
H      1.57820687    -1.32068300    -3.61731416
H      3.07688501    -2.20208640    -3.25084046
H      1.78269132    -2.99064435    -4.16283537
      17
Molecule       2347 -1563.25974682   OCCC1CC1O
O      0.00260122     1.40512273    -0.01782719
C     -0.01215009    -0.00024651     0.18606206
C     -1.34011462    -0.53457890    -0.33804994
C     -1.45398949    -2.03690971    -0.19717956
C     -1.86191075    -2.65654797     1.13028145
C     -2.79309441    -2.70003335    -0.05574164
O     -3.91856769    -1.87007893    -0.08263635
H      0.83706526     1.74806220     0.31439590
H      0.82252585    -0.48798879    -0.34495122
H      0.09288943    -0.25192425     1.25365809
H     -2.16054194    -0.04587748     0.19444779
H     -1.43867187    -0.24699317    -1.39177591
H     -0.72334226    -2.60141371    -0.77206522
H     -1.38511151    -3.57189267     1.46402326
H     -2.12990488    -1.96608274     1.92416170
H     -2.92829458    -3.65976350    -0.55501785
H     -4.55031245    -2.20659147     0.56094765
      17
Molecule       2348 -1641.66266241   CC(=O)C1CCC1
C     -0.28030792     1.57437914    -0.16792671
C      0.09317731     0.12815684     0.10597036
O      1.23265006    -0.20356017     0.34777645
C     -1.03182235    -0.88288154     0.01674355
C     -1.25613941    -1.51579942    -1.40437884
C     -1.44139921    -2.89339371    -0.71492437
C     -0.77921202    -2.31059287     0.56136120
H      0.61731790     2.19004277    -0.23667902
H     -0.86468169     1.65614553    -1.09125458
H     -0.91695240     1.94901515     0.64263171
H     -1.96548497    -0.44722404     0.38636938
H     -2.08283644    -1.12327687    -2.00056145
H     -0.33970465    -1.47795192    -1.99999053
H     -2.49836316    -3.12723634    -0.55924655
H     -0.96206861    -3.75498246    -1.18501146
H      0.29510717    -2.50370525     0.60209203
H     -1.22453036    -2.56223985     1.52623383
      15
Molecule       2349 -1452.02490830   CC(=O)C1CCO1
C      0.20431567     0.72060058     1.03948856
C     -0.05048142     0.40855632    -0.41771984
O      0.63922056     0.82086352    -1.32189986
C     -1.26999988    -0.45930117    -0.72118936
C     -1.10609012    -1.54144531    -1.80502857
C     -1.44858566    -2.52352133    -0.66561820
O     -1.54870251    -1.44624529     0.29775382
H      1.09548389     1.34111016     1.13728674
H     -0.66123986     1.23857493     1.46937976
H      0.31331900    -0.21129876     1.60161562
H     -2.12752681     0.21657227    -0.86648385
H     -1.82199219    -1.49959865    -2.62570907
H     -0.09588602    -1.60816392    -2.20915943
H     -2.40084114    -3.05565404    -0.77145462
H     -0.66685060    -3.24102986    -0.39123778
      15
Molecule       2350 -1449.73261621   CC(=O)C1COC1
C      0.32278659     1.45130084    -0.03196980
C     -0.06843306    -0.00725607     0.11796173
O     -0.31234045    -0.50155598     1.19453939
C     -0.10797552    -0.81590502    -1.16748400
C      1.26344551    -1.41425437    -1.60485711
O      0.76960020    -2.75370807    -1.47310522
C     -0.53318273    -2.28979864    -1.04987202
H      1.24223370     1.55018226    -0.62002053
H     -0.46089335     1.98914637    -0.57869139
H      0.45716349     1.90626262     0.94982940
H     -0.59915525    -0.24453854    -1.95874627
H      1.56998278    -1.17925099    -2.63152950
H      2.10241493    -1.21203304    -0.92576332
H     -0.77096470    -2.59928442    -0.02765626
H     -1.32369881    -2.61284141    -1.73646664
      16
Molecule       2351 -1532.18171286   CC(=O)N1CCC1
C     -0.05548876     1.47988197     0.16198601
C      0.02818120    -0.03828612     0.11221836
O      1.07419464    -0.65964858     0.19955831
N     -1.16311066    -0.67383375    -0.03548264
C     -2.54058376    -0.24793578    -0.29246026
C     -2.92026452    -1.74840272    -0.46060889
C     -1.42294605    -2.10087469    -0.21473484
H      0.94203590     1.87555188     0.35044447
H     -0.42807690     1.88200882    -0.78660528
H     -0.73679607     1.81585250     0.95058155
H     -3.01845581     0.26933601     0.54792443
H     -2.66080006     0.36677475    -1.19286059
H     -3.60575525    -2.12642291     0.29817805
H     -3.29882324    -2.01455669    -1.44758761
H     -0.89012948    -2.53764506    -1.06592359
H     -1.21118330    -2.70406813     0.67387610
      16
Molecule       2352 -1536.80520262   NC(=O)C1CCC1
N     -0.22524715     1.33681815     0.62288966
C      0.00593865     0.25406374    -0.17525516
O      1.08760877     0.05262177    -0.69821195
C     -1.16883121    -0.68541760    -0.37180540
C     -1.50982016    -1.05907089    -1.84683740
C     -1.68872405    -2.53449011    -1.40486462
C     -0.88743459    -2.19847503    -0.12063109
H      0.52738622     1.98703986     0.78035917
H     -1.11470700     1.50798680     1.05602688
H     -2.05785733    -0.34900291     0.17079231
H     -2.35831023    -0.54999823    -2.30973865
H     -0.62222978    -0.92812250    -2.47015154
H     -2.73387004    -2.77055555    -1.18383944
H     -1.28935227    -3.31082866    -2.06126976
H      0.17965598    -2.39609151    -0.24615290
H     -1.22700703    -2.62098197     0.82780893
      14
Molecule       2353 -1349.64234587   NC(=O)C1CCO1
N      0.48349433     0.06263868     0.82150233
C     -0.15939077     0.54243730    -0.27128063
O      0.19796090     1.49637709    -0.93596443
C     -1.41430507    -0.24313834    -0.64193347
C     -1.29773458    -1.13875449    -1.89717433
C     -1.56600153    -2.29953523    -0.91836556
O     -1.67125875    -1.38936799     0.20491538
H      1.29812190     0.54116858     1.16696374
H      0.08435721    -0.71321844     1.32402395
H     -2.25845837     0.45538820    -0.64684939
H     -2.06729326    -0.97490065    -2.65128434
H     -0.31771311    -1.13063379    -2.37450720
H     -2.49992199    -2.85023459    -1.07423595
H     -0.74665424    -3.01515221    -0.78514459
      14
Molecule       2354 -1344.96740033   NC(=O)C1COC1
N     -0.00961637     1.31450808     0.39179970
C      0.01255289     0.14066105    -0.30171623
O      0.98389128    -0.22814980    -0.93501005
C     -1.26033565    -0.68351552    -0.23629407
C     -1.80856176    -1.17927729    -1.59871989
O     -1.75766566    -2.55483500    -1.17911374
C     -1.06659823    -2.19680344     0.03215907
H      0.80967625     1.89975648     0.36897132
H     -0.81397930     1.62480591     0.90661740
H     -2.02570007    -0.22752064     0.39526940
H     -2.82531962    -0.86199771    -1.85568120
H     -1.12940338    -0.97941454    -2.43546469
H     -0.01513956    -2.50472388     0.01173327
H     -1.56039556    -2.59791252     0.92414131
      15
Molecule       2355 -1421.61015185   NC(=O)N1CCC1
N     -0.09045992     1.33996023     0.06248577
C     -0.00104833    -0.04656991     0.11292559
O      1.05397155    -0.65067078     0.04478545
N     -1.21484372    -0.68246917     0.21648441
C     -2.52990502    -0.25526830    -0.29316913
C     -2.88974231    -1.75167828    -0.50429357
C     -1.42057198    -2.09568711    -0.12669130
H      0.79718693     1.79091793     0.22517103
H     -0.86777361     1.77530623     0.53623312
H     -3.14370547     0.28878322     0.43422995
H     -2.46678785     0.33655859    -1.21416260
H     -3.63029911    -2.13003965     0.20131978
H     -3.19110114    -2.02128919    -1.51650220
H     -0.78894115    -2.42497963    -0.95807262
H     -1.28243832    -2.78379312     0.71221269
      21
Molecule       2358 -1942.24220810   CC(C)C1CCC1
C      0.05359017     1.50644313     0.09141557
C     -0.07717067    -0.02022680     0.00395458
C     -1.55031478    -0.44852701    -0.03932177
C      0.69309848    -0.57203862    -1.19435783
C      2.24369992    -0.43790771    -1.23420419
C      2.31450810    -1.85801618    -1.85632268
C      0.87080239    -2.11130322    -1.34611341
H      1.10193241     1.81686689     0.14801712
H     -0.38900176     1.98697500    -0.78960279
H     -0.46019893     1.89874916     0.97541685
H      0.37441242    -0.45134717     0.91058806
H     -2.05012708    -0.03773984    -0.92500412
H     -1.65056354    -1.53809937    -0.07634459
H     -2.09334779    -0.09186643     0.84229603
H      0.26536206    -0.15933199    -2.11818441
H      2.67484362     0.39132201    -1.80065585
H      2.66339574    -0.42068389    -0.22220258
H      2.35624986    -1.81920583    -2.94875549
H      3.10274538    -2.52819087    -1.50516250
H      0.87066106    -2.60581026    -0.36833467
H      0.18194019    -2.64722434    -2.00386100
      19
Molecule       2359 -1754.38595338   CC(C)C1CCO1
C      0.03839938     1.53056476    -0.01179894
C      0.02627255    -0.00571810    -0.04775895
C      0.74237086    -0.52605613    -1.30092903
C      0.62237154    -0.55019514     1.25109452
C      0.83816824    -2.06935738     1.44842639
C      2.31152272    -1.68364534     1.68120415
O      2.04891695    -0.30113240     1.36640315
H      1.06572502     1.90025434     0.06962157
H     -0.40238585     1.95011801    -0.92145982
H     -0.52554281     1.91508668     0.84473241
H     -1.02021955    -0.34533772    -0.06974018
H      1.80185827    -0.25558412    -1.27181297
H      0.67157544    -1.61383119    -1.39867651
H      0.30371524    -0.08875562    -2.20313427
H      0.09304461    -0.09110540     2.09983084
H      0.31652955    -2.51494966     2.29670288
H      0.66071813    -2.67865305     0.56100981
H      2.66527951    -1.80563895     2.71325057
H      3.04867578    -2.12540752     1.00050611
      19
Molecule       2360 -1751.67573998   CC(C)C1COC1
C     -0.15491617     1.48619383     0.03403688
C      0.04540049    -0.03337889    -0.04427667
C      0.78151763    -0.42987125    -1.33124477
C      0.78311045    -0.55156337     1.18894307
C      0.05493616    -0.51124194     2.55273990
O      0.23559985    -1.92831529     2.74557539
C      0.82050506    -2.07769817     1.43657130
H      0.80999933     2.00705900     0.04728363
H     -0.71907420     1.85490310    -0.82870811
H     -0.70197205     1.77493671     0.93768115
H     -0.94722491    -0.50772502    -0.05940141
H      1.77929634     0.02375160    -1.36591370
H      0.90602810    -1.51523631    -1.40671232
H      0.23397110    -0.09515587    -2.21821044
H      1.77959564    -0.09929031     1.23769247
H      0.52711356     0.07512138     3.34993124
H     -1.00893087    -0.23848114     2.49659355
H      0.17787654    -2.66684786     0.76627642
H      1.80958444    -2.54898489     1.48014053
      19
Molecule       2361 -1756.02626313   CC(O)C1CCC1
C      0.02811187     1.53665310    -0.05893825
C      0.03078136     0.01206054     0.06260737
O      0.60108683    -0.40981215     1.30068159
C     -1.36725516    -0.57940129     0.01501366
C     -2.16820765    -0.50981767    -1.31569987
C     -2.67940063    -1.95019018    -1.03851205
C     -1.51899126    -2.12481496    -0.02155907
H      1.04951900     1.93433796    -0.02992650
H     -0.42390569     1.85732403    -1.00315078
H     -0.53484939     1.98264667     0.76735023
H      0.61002414    -0.41050886    -0.77799845
H      1.48602873    -0.03670325     1.36278438
H     -1.95316833    -0.15994942     0.84117226
H     -2.90949482     0.28545720    -1.42662663
H     -1.49830537    -0.48075880    -2.18226620
H     -3.65546840    -1.94395652    -0.54474141
H     -2.72557059    -2.64182021    -1.88305034
H     -0.64347329    -2.59613689    -0.47983541
H     -1.73160514    -2.63527167     0.91965863
      17
Molecule       2362 -1571.43807773   CC(O)C1CCO1
C      0.01699176     1.54397569     0.04199499
C      0.01304365     0.01342516     0.07430622
O      0.60228111    -0.48200018     1.26779432
C     -1.39875616    -0.54874915    -0.07435994
C     -1.59004029    -2.07490121     0.05574243
C     -2.51910007    -1.71729606     1.23022870
O     -2.16177919    -0.31676216     1.14404040
H      1.02646305     1.91917780     0.22744476
H     -0.32423201     1.92202148    -0.92777701
H     -0.64912887     1.94197171     0.81503516
H      0.62611503    -0.37688030    -0.74854909
H     -0.04394444    -0.29535954     1.96219928
H     -1.90266318    -0.10217022    -0.94244073
H     -2.04886402    -2.58224239    -0.79342796
H     -0.67695293    -2.59031597     0.35530180
H     -3.58862141    -1.86732456     1.03733548
H     -2.26934302    -2.14261714     2.20831367
      17
Molecule       2363 -1565.49995562   CC(O)C1COC1
C     -0.14976903     1.51305881    -0.00490040
C      0.03207979    -0.00500764    -0.01594099
O      0.77639523    -0.43326158    -1.15431429
C      0.80299376    -0.50980889     1.19359113
C      0.04678095    -0.53456807     2.53975867
O      0.08256799    -1.97333559     2.59014822
C      0.84886871    -2.04222320     1.36668472
H      0.82426800     2.01254525    -0.01097150
H     -0.70966172     1.84521960    -0.88665502
H     -0.70629731     1.84074992     0.87943842
H     -0.96176307    -0.48586621    -0.01457478
H      0.31246960    -0.13762541    -1.94396162
H      1.78115768    -0.02322558     1.22586436
H      0.57416459    -0.07898948     3.38750363
H     -0.98180774    -0.14846275     2.51882294
H      0.33711619    -2.61816006     0.58670390
H      1.84423856    -2.47183816     1.53152480
      21
Molecule       2364 -1941.07190294   CC(C)C1CC1C
C     -1.76859442     0.77323666    -0.60702210
C     -1.38867771    -0.53650997    -1.31424825
C     -2.23469612    -0.74642400    -2.57907985
C      0.09512547    -0.55572192    -1.64259467
C      1.13197870    -0.90136971    -0.59980160
C      0.91343181    -1.82227785    -1.77802067
C      0.34147522    -3.21057276    -1.58399008
H     -1.18754088     0.91134738     0.31007113
H     -1.57628562     1.63646104    -1.25556897
H     -2.83143272     0.78785702    -0.34281103
H     -1.60280916    -1.36083882    -0.62180163
H     -2.05289987     0.05495041    -3.30534886
H     -1.99448332    -1.69624338    -3.06632495
H     -3.30494795    -0.74495653    -2.34626646
H      0.37969292     0.24029349    -2.32989010
H      2.04435741    -0.31727194    -0.54319522
H      0.76795242    -1.24316677     0.36559816
H      1.68358963    -1.77927542    -2.54471528
H      1.13256322    -3.91854332    -1.31211679
H     -0.40588715    -3.23876996    -0.78594942
H     -0.13443543    -3.58318313    -2.49827218
      19
Molecule       2365 -1753.80676214   CC(C)C1CC1O
C      0.01515640     1.44333610    -0.21052716
C      0.05985566    -0.04629562     0.15652624
C      0.74735625    -0.27229372     1.51104427
C     -1.33646680    -0.64588404     0.15913808
C     -1.98687913    -1.10359533    -1.13315658
C     -1.55140114    -2.10912722    -0.09464824
O     -0.40797704    -2.88577542    -0.31995406
H      1.02314104     1.87022906    -0.24554729
H     -0.45377621     1.59920813    -1.18736437
H     -0.55990443     2.01361235     0.52913749
H      0.64408299    -0.57449829    -0.60547938
H      0.82193344    -1.34024354     1.73347346
H      1.75791217     0.15011452     1.51507094
H      0.18562797     0.20675578     2.32236271
H     -2.00483719    -0.20159572     0.89467934
H     -3.04640609    -0.93276379    -1.29155712
H     -1.37782552    -1.04407806    -2.03030490
H     -2.33070316    -2.61184443     0.47853690
H     -0.61643059    -3.53036936    -1.00375500
      20
Molecule       2366 -1810.69363305   CC(C)C1CN1C
C      0.07441577     1.69020798     0.22063438
C     -0.42069283     1.15710566    -1.13262059
C     -0.51686893     2.28730070    -2.16890058
C      0.50602309     0.05369570    -1.61900518
C      0.36300898    -1.35564891    -1.15249751
N      0.12208829    -1.01127272    -2.54936522
C     -1.24385680    -1.11223973    -3.03902911
H      0.09893596     0.89862939     0.97578824
H      1.08812447     2.09869393     0.13245122
H     -0.57428711     2.49222766     0.58789668
H     -1.42297515     0.73941219    -0.98062968
H      0.46936231     2.72987866    -2.35208676
H     -0.89985337     1.92392977    -3.12704455
H     -1.17989366     3.08591942    -1.82018599
H      1.51930131     0.41387020    -1.80839116
H      1.23164920    -1.97781281    -0.95057646
H     -0.50483375    -1.57870753    -0.53007618
H     -1.41392396    -2.13896339    -3.37962134
H     -2.02247970    -0.87479580    -2.29707601
H     -1.37554490    -0.44801158    -3.89947935
      19
Molecule       2367 -1756.82759272   CC(C)C1OC1C
C     -0.75367452    -1.36555946    -0.88024615
C     -0.87353717    -1.67244367     0.61994467
C     -1.02977193    -3.17747848     0.88089164
C      0.33966102    -1.13711252     1.35241036
O      0.46433287     0.28385992     1.48379430
C      0.32967929    -0.49618284     2.67913310
C     -0.89542500    -0.26477334     3.52676679
H      0.11948931    -1.86709809    -1.31442476
H     -1.63981571    -1.71039800    -1.42270376
H     -0.64312148    -0.29052453    -1.04752077
H     -1.76123777    -1.15517732     0.99994218
H     -0.14886499    -3.73016126     0.53325733
H     -1.15793140    -3.39087344     1.94699641
H     -1.89938501    -3.57609950     0.34918564
H      1.27327678    -1.62641957     1.05601353
H      1.25710459    -0.56312060     3.25345827
H     -0.80080054     0.68041035     4.07188936
H     -1.80601159    -0.21624834     2.92678556
H     -1.00452206    -1.06573353     4.26629144
      20
Molecule       2368 -1814.11418717   CC(C)N1CC1C
C      2.46812881     0.39021059     1.00538681
C      1.24172368    -0.46988180     0.68926645
C     -0.06013547     0.28806056     0.96060930
N      1.29029805    -0.83990366    -0.72674414
C      2.13993424    -1.95669299    -1.12201211
C      0.65517302    -2.06630089    -1.21650505
C     -0.11061111    -3.03851385    -0.34354083
H      3.39473359    -0.16173760     0.81941062
H      2.47572812     1.28575182     0.37601658
H      2.46285477     0.70091316     2.05487107
H      1.27465790    -1.35723992     1.34531614
H     -0.11602011     1.17933224     0.32774366
H     -0.93430647    -0.33328736     0.74542060
H     -0.11580653     0.60062347     2.00813723
H      2.75737308    -1.80793762    -2.00469552
H      2.61804058    -2.53699900    -0.33149483
H      0.20704106    -1.92931840    -2.20047856
H      0.37998453    -3.21926535     0.61570525
H     -1.12812017    -2.68452887    -0.14476989
H     -0.19372959    -4.00300926    -0.85620664
      19
Molecule       2369 -1755.02789557   CC(O)C1CC1C
C     -0.24064884     1.51558998     0.07628061
C      0.00499766     0.01413272    -0.09125532
O      0.64808714    -0.26499056    -1.33707230
C      0.77480804    -0.56430340     1.07871214
C      0.05903790    -1.14821012     2.27664149
C      0.83894135    -2.04929690     1.35014679
C      0.14675763    -3.06906540     0.47113023
H      0.71090094     2.05579571     0.15850075
H     -0.78298037     1.91092807    -0.78679299
H     -0.81914927     1.72129529     0.98254339
H     -0.96353130    -0.49113956    -0.17341563
H      1.53634657     0.10596517    -1.29425068
H      1.68602215    -0.00930570     1.30206081
H      0.44288589    -0.94122180     3.26966842
H     -1.02480643    -1.20438705     2.22578670
H      1.79571718    -2.39055679     1.73836685
H     -0.85313158    -2.74088807     0.17378486
H      0.71569470    -3.25386761    -0.44545839
H      0.03315150    -4.02102942     1.00135082
      17
Molecule       2370 -1565.50811325   CC(O)C1CC1O
C      0.43638807     0.62869117    -0.64166825
C      0.04259181    -0.03020512     0.67884911
O     -0.20455121     0.95987175     1.68121687
C     -1.13767168    -0.99612530     0.63400216
C     -2.24744742    -0.93721312    -0.40447584
C     -1.31229557    -2.12005421    -0.34449836
O     -0.33751348    -2.29751451    -1.33453339
H      1.29930269     1.27819514    -0.47298716
H      0.68364829    -0.11991272    -1.39604116
H     -0.38018680     1.25108424    -1.02800734
H      0.90771649    -0.58352737     1.06406952
H     -0.96439878     1.47531276     1.38764271
H     -1.46197428    -1.23689299     1.64282837
H     -3.27812810    -1.05722405    -0.08803173
H     -2.10750469    -0.26499607    -1.24425511
H     -1.70902923    -3.05309812     0.05604228
H     -0.78288604    -2.57834202    -2.14060794
      18
Molecule       2371 -1624.74375210   CC(O)C1CN1C
C      0.47059675    -2.39454056    -1.34800761
C      0.10299801    -1.66816804    -0.05255736
O      0.92543386    -0.51767808     0.15057059
C     -1.36759781    -1.29670699    -0.02996058
C     -2.38630668    -2.18012822     0.61052114
N     -2.07027037    -0.87752924     1.17863756
C     -1.35917357    -0.83650639     2.45020038
H      1.54227530    -2.60898514    -1.36739776
H     -0.08038953    -3.33545846    -1.44370629
H      0.22993633    -1.77572331    -2.22130105
H      0.33536478    -2.31874248     0.79625224
H      0.71445810     0.11902948    -0.54184476
H     -1.67184451    -0.72882504    -0.91312686
H     -3.37793303    -2.29601885     0.18032332
H     -2.01174120    -3.06431561     1.12800872
H     -0.73854697    -1.72243106     2.65550870
H     -0.71018684     0.04260322     2.47083670
H     -2.09512162    -0.75059151     3.25588522
      18
Molecule       2372 -1631.98772141   CC(O)C1NC1C
C     -0.05210348     1.49038186    -0.22187985
C      0.04423911     0.02492546     0.20202502
O      0.70591874    -0.12221066     1.45762000
C     -1.32056833    -0.63512344     0.23117568
N     -1.86007777    -1.11389749    -1.05329790
C     -1.55222544    -2.08721787     0.01269658
C     -0.46145760    -3.09643799    -0.25346996
H      0.93941348     1.95088610    -0.23624902
H     -0.49649389     1.57239268    -1.21829683
H     -0.68243587     2.05714327     0.47628491
H      0.67627711    -0.50831426    -0.51336933
H      0.21697370     0.39405079     2.10790939
H     -2.02015527    -0.13990171     0.90920172
H     -2.85972420    -0.94180785    -1.11079112
H     -2.40683623    -2.49582762     0.55211210
H      0.33477516    -2.67034495    -0.86687177
H     -0.02333471    -3.44841929     0.68610860
H     -0.86476203    -3.96281327    -0.78861329
      17
Molecule       2373 -1569.56307944   CC(O)C1OC1C
C     -0.05706561     1.43483410    -0.26509113
C      0.06645742     0.02770611     0.31720982
O      0.67122993     0.02847320     1.60756987
C     -1.28620311    -0.65684232     0.38327636
O     -1.89239770    -1.03782094    -0.85476822
C     -1.53633109    -2.07305856     0.07572162
C     -0.49026880    -3.06916097    -0.35210380
H      0.92212901     1.91969130    -0.30220846
H     -0.47495068     1.39484932    -1.27507769
H     -0.72508343     2.05208084     0.34958090
H      0.74034423    -0.56013416    -0.31212638
H      0.18740876     0.65341639     2.15901770
H     -1.97638623    -0.17085766     1.08200487
H     -2.40380197    -2.52155248     0.56531939
H      0.34945773    -2.58948117    -0.85815654
H     -0.10842030    -3.61429412     0.51757064
H     -0.92700221    -3.79889260    -1.04184225
      15
Molecule       2374 -1459.46277804   CC(=O)C1CC1O
C     -0.00290314     1.44122686     0.01814236
C      0.02117820    -0.07081381    -0.03968013
O      1.07840292    -0.68898937    -0.05780084
C     -1.27971043    -0.76905012    -0.03815363
C     -1.38440478    -2.09787626    -0.80289677
C     -1.31353079    -2.14822987     0.67614885
O     -0.21147106    -2.61922358     1.35446764
H      1.01526913     1.83081162     0.03866973
H     -0.53807032     1.84487275    -0.84885949
H     -0.54546798     1.77484365     0.91003138
H     -2.16770560    -0.14967983     0.01753452
H     -2.32619304    -2.29729737    -1.30195736
H     -0.49261419    -2.38616312    -1.34979362
H     -2.22542511    -2.35436392     1.22739684
H      0.57251083    -2.24330019     0.91567700
      17
Molecule       2375 -1644.28376946   CC1CC1C(C)=O
C     -0.19917722     1.55317103     0.01487023
C     -0.02557273     0.05224812     0.06441943
C      1.27453999    -0.60359031    -0.25401762
C      0.76904033    -0.65325887     1.17853119
C      1.48456739     0.14057662     2.21857707
C      1.30133291    -0.32896305     3.65113689
O      2.17281195     1.10546368     1.94959254
H      0.69995182     2.06602383     0.35970031
H     -0.40800928     1.87184062    -1.01231382
H     -1.03927998     1.87535027     0.63982905
H     -0.91155560    -0.50816990    -0.22429277
H      1.28432783    -1.53147407    -0.81479181
H      2.13088531     0.04495501    -0.40712058
H      0.34497444    -1.58948348     1.52625933
H      1.67451480    -1.35377404     3.76259624
H      1.83766629     0.33251063     4.33217780
H      0.23700543    -0.34980057     3.91212556
      16
Molecule       2376 -1538.68333847   CC1CC1C(N)=O
C     -0.39327066     1.43366372     0.11418950
C     -0.00779068    -0.02805226     0.07074535
C      1.36592588    -0.47256785    -0.31827190
C      0.91142234    -0.67130845     1.11401267
C      1.55538153     0.16814187     2.17191446
N      1.49344543    -0.35971672     3.43370968
O      2.11337571     1.22983454     1.94796255
H      0.43291391     2.04462562     0.48068779
H     -0.66881231     1.78081454    -0.88772950
H     -1.25591278     1.59462299     0.77041855
H     -0.81217528    -0.69143321    -0.23859212
H      1.48867417    -1.35379097    -0.93780466
H      2.11566311     0.30036575    -0.44946879
H      0.64765625    -1.68050271     1.41526011
H      0.90712153    -1.14636706     3.65065726
H      1.82306857     0.21375254     4.19310219
      16
Molecule       2377 -1524.92707589   CC1CN1C(C)=O
C      0.28211802     1.37615871     0.24753132
C      0.02422038    -0.07329270    -0.09048809
C      0.81293500    -0.76882669    -1.17106606
N      0.99443975    -1.09453486     0.22750735
C      2.13381962    -0.94848292     1.00913477
C      3.36497420    -1.64445047     0.45671660
O      2.11422787    -0.37119087     2.07503263
H      1.30466704     1.66928911    -0.00648078
H     -0.40943059     2.01782939    -0.30780668
H      0.14474797     1.55367034     1.31698874
H     -1.00647258    -0.39790271     0.04739629
H      0.35051935    -1.53451001    -1.78937712
H      1.58961318    -0.18862365    -1.66632226
H      3.81643126    -1.03422919    -0.33400302
H      4.09351595    -1.76829473     1.25800961
H      3.11156423    -2.61402680     0.02026221
      15
Molecule       2378 -1416.32777714   CC1CN1C(N)=O
C      0.26845827     1.35334172     0.27942947
C      0.01538187    -0.08985407    -0.08827952
C      0.81334744    -0.75835629    -1.16981137
N      0.97242338    -1.13333400     0.22861767
C      2.12913910    -0.91175380     0.98707647
N      3.26060886    -1.47129027     0.42676188
O      2.13156894    -0.31859281     2.04547192
H      1.29642220     1.64984238     0.05529480
H     -0.41021631     2.00179319    -0.28441151
H      0.10441416     1.51575197     1.34725823
H     -1.01704995    -0.41422168     0.03404278
H      0.36030465    -1.50664283    -1.81565621
H      1.60977035    -0.17572592    -1.62829153
H      3.13875888    -2.21585835    -0.24139825
H      4.02858795    -1.58228356     1.07037545
      16
Molecule       2379 -1516.86106917   CC1NC1C(C)=O
C      0.08635161     1.57845008    -0.53614350
C     -0.07472355     0.14945230    -0.08135345
N      1.12405711    -0.67617136    -0.02845363
C      0.43895200    -0.36722483     1.24113478
C      1.15256932     0.51911822     2.22378209
C      0.68915337     0.38452079     3.66434120
O      2.01662115     1.30031137     1.89664033
H      1.01748014     1.99720794    -0.15359180
H      0.10620222     1.61943713    -1.63048021
H     -0.75269714     2.19212366    -0.19111697
H     -0.99574080    -0.33370106    -0.40938045
H      0.92184293    -1.63598499    -0.29550795
H     -0.15937329    -1.15379745     1.69738266
H      0.89825630    -0.62622110     4.03482761
H      1.20286402     1.11576324     4.28888818
H     -0.39512083     0.52958622     3.73538028
      15
Molecule       2380 -1411.19537719   CC1NC1C(N)=O
C     -0.02763664     1.57332452    -0.45902430
C     -0.05536295     0.12034278    -0.05389989
N      1.21412703    -0.60225468    -0.05346973
C      0.52577148    -0.39878410     1.23149836
C      1.20366163     0.50374418     2.23093947
N      0.87841121     0.22273279     3.53075534
O      1.96212481     1.40463281     1.93296451
H      0.86484126     2.05845991    -0.06376133
H     -0.02546719     1.65583239    -1.55122205
H     -0.91477917     2.09475305    -0.08336004
H     -0.93486314    -0.43058907    -0.38952643
H      1.09241910    -1.56438078    -0.35753943
H      0.01420528    -1.25690590     1.66573100
H      0.18836149    -0.46304835     3.78045820
H      1.22596588     0.83949475     4.24644510
      15
Molecule       2381 -1453.95826498   CC1OC1C(C)=O
C      0.27248195     1.52128497    -0.41884292
C     -0.01914029     0.10614201     0.00298077
O      1.06469473    -0.80960861     0.03554287
C      0.44678630    -0.50256841     1.28032705
C      1.24753975     0.28301824     2.28802357
C      0.73749251     0.19779589     3.71439457
O      2.21559104     0.93802575     1.97830789
H      1.18920886     1.88449130     0.04629312
H      0.38977763     1.56198938    -1.50682456
H     -0.56132744     2.17804219    -0.14843167
H     -0.94081435    -0.32072305    -0.40007489
H     -0.15931941    -1.30735499     1.69984805
H      0.86029860    -0.82349683     4.09430211
H      1.29311185     0.88988820     4.34747692
H     -0.33377503     0.42568498     3.75874326
      14
Molecule       2382 -1351.84866916   CC1OC1C(N)=O
C      1.26220013     0.95844978    -0.57669761
C      0.11186766     0.15528783    -0.03100701
O      0.40080518    -1.09355535     0.61367876
C     -0.16961507    -0.04510190     1.40591407
C      0.67650325     0.55116496     2.50767670
N      1.93801030     0.04505920     2.57755118
O      0.23021200     1.40784506     3.24492464
H      2.07964663     1.03247557     0.14236419
H      1.64095668     0.49589927    -1.49400440
H      0.92311273     1.96919927    -0.82607617
H     -0.75675118     0.09772530    -0.68927979
H     -1.20448877    -0.19230668     1.71028834
H      2.17171181    -0.76397882     2.02557687
H      2.52357549     0.31721019     3.34974633
      16
Molecule       2383 -1511.67658594   CN1CC1C(C)=O
C     -0.66569730     1.14399303     0.18860878
N      0.06751754    -0.11661940     0.08932551
C      1.41059232    -0.09386443    -0.43025128
C      1.17753118    -0.41175554     1.01991844
C      1.64566966     0.57546309     2.04924781
C      1.93737237    -0.00288109     3.42093583
O      1.77727731     1.75883018     1.81034355
H     -0.04306038     2.00991366     0.43786324
H     -1.15372435     1.31551945    -0.77578105
H     -1.44673510     1.03876543     0.94813792
H      1.68106274    -0.89957053    -1.10839890
H      1.87160649     0.87240196    -0.62846692
H      1.19585564    -1.45112430     1.33930382
H      2.68406828    -0.80208458     3.34631851
H      2.29970815     0.78114513     4.08620347
H      1.03161723    -0.45671185     3.83996292
      15
Molecule       2384 -1406.63589339   CN1CC1C(N)=O
C     -0.90463996     1.05786977     0.54077598
N     -0.10842550    -0.12423969     0.21331158
C      1.10827363     0.05224192    -0.54764066
C      1.17690409    -0.36521346     0.88790152
C      1.74849095     0.61889000     1.87293989
N      2.22189133     0.04675978     3.01887698
O      1.79897701     1.82168601     1.67778880
H     -0.31087997     1.95575779     0.74199223
H     -1.57656861     1.24695583    -0.30206591
H     -1.51988582     0.83562032     1.41866860
H      1.30038792    -0.68064351    -1.32733289
H      1.44505355     1.06702421    -0.75057346
H      1.34574220    -1.41434089     1.12521040
H      2.08817940    -0.92637758     3.22867957
H      2.57593995     0.65388114     3.73972993
      14
Molecule       2385 -1354.31415387   NC(=O)C1CC1O
N      0.02147040     1.23335252     0.27876295
C      0.00700808    -0.04761744    -0.17509553
O      1.03534448    -0.60115008    -0.56357492
C     -1.30549420    -0.73992371    -0.15128570
C     -1.59565736    -1.72024290    -1.29368791
C     -1.26080941    -2.26623278     0.05094149
O     -0.07400749    -2.91627840     0.31530023
H      0.90099337     1.72258212     0.30097314
H     -0.80985425     1.70748233     0.58266921
H     -2.14365497    -0.19695802     0.27292084
H     -2.61681536    -1.76893116    -1.65532151
H     -0.82432938    -1.78522234    -2.05356555
H     -2.07108243    -2.67728239     0.64527920
H      0.63524947    -2.35914156    -0.05682254
      19
Molecule       2387 -1801.66314429   C1CC2(C1)CCC2
C     -0.03503825     1.54990689    -0.09913063
C      1.51182368     1.50314178     0.02298524
C      1.38463887     0.06688217     0.60686245
C     -0.04899139     0.00224488     0.02894335
C      2.50093521    -0.97917786     0.37651182
C      3.00423751    -0.71639332     1.82202508
C      1.62912985    -0.06852139     2.13715360
H     -0.49824702     2.03414392     0.76499885
H     -0.45656095     1.98784867    -1.00683642
H      1.99506613     1.49438411    -0.95981895
H      2.00032625     2.26062566     0.64310622
H     -0.81991664    -0.45428078     0.65708950
H     -0.06595006    -0.48697463    -0.95106130
H      2.08985084    -1.98854247     0.26597355
H      3.19393462    -0.79523088    -0.45005907
H      3.30393181    -1.58016996     2.41991629
H      3.81539019     0.01662622     1.84380078
H      1.61903061     0.84785654     2.73474064
H      0.93804797    -0.78680230     2.59100866
      17
Molecule       2388 -1617.57382891   C1CC2(C1)CCO2
C      0.02861194     1.30184593    -0.47267561
C      1.36345256     1.68632320     0.22408317
C      1.44098577     0.24215143     0.76879751
C     -0.07045384     0.08416867     0.48781615
C      2.45860703    -0.76465933     0.18528084
C      2.91328675    -0.93089873     1.64738318
O      1.93153773     0.02261332     2.10222534
H     -0.78155613     2.03227733    -0.44023022
H      0.17943336     0.99589104    -1.51130522
H      2.19347913     2.04612558    -0.39004438
H      1.20186625     2.38528446     1.05002834
H     -0.64170139     0.32539917     1.38910738
H     -0.41907597    -0.87297947     0.09046927
H      2.02176790    -1.65332485    -0.27465466
H      3.20057194    -0.33620158    -0.49148188
H      2.75528525    -1.92268670     2.08784909
H      3.93583985    -0.60358736     1.87070118
      17
Molecule       2389 -1611.32634464   C1CC2(C1)COC2
C      0.05889657     1.37139967    -0.50927869
C      1.36249108     1.66930023     0.28115765
C      1.36488970     0.20079144     0.77363711
C     -0.12142797     0.09123189     0.35185016
C      2.40016606    -0.79796234     0.20946611
O      2.84562428    -1.15736096     1.53225306
C      1.90650522    -0.24724205     2.14058004
H     -0.73532685     2.11990758    -0.47207872
H      0.26085668     1.13453027    -1.55750598
H      2.23765495     2.00767344    -0.28069523
H      1.19081415     2.36753934     1.10699730
H     -0.79144079     0.25951534     1.20143031
H     -0.42925486    -0.82844438    -0.15364534
H      1.98424940    -1.65889864    -0.33175853
H      3.20829334    -0.35708395    -0.39026344
H      2.40986908     0.53313802     2.72799987
H      1.18615671    -0.76847771     2.78621550
      15
Molecule       2390 -1425.75108684   C1CC2(COC2)O1
C     -0.04459188     1.34976370    -0.30217292
C      1.42765669     1.55856317     0.10025474
C      1.30005015     0.16577351     0.74476129
C      2.25741552    -1.00201803     0.44229324
O      2.64819649    -1.08939899     1.82808046
C      1.64809625    -0.12519372     2.21648622
O     -0.06740915     0.05070224     0.33199819
H     -0.76838645     2.03628125     0.15142030
H     -0.24324902     1.28059447    -1.37766475
H      2.13928855     1.62157705    -0.72514578
H      1.61556167     2.37523827     0.79983325
H      1.73363996    -1.90231957     0.09519449
H      3.10816742    -0.79130804    -0.21743159
H      2.07137103     0.70066515     2.80147338
H      0.81564871    -0.58130957     2.76816614
      15
Molecule       2391 -1420.48251734   C1OCC11COC1
C      0.10328598     1.56126356    -0.06189760
O      1.46370360     1.51045660     0.41055404
C      1.44064076     0.07012820     0.44849847
C     -0.01257704     0.02775457    -0.05297493
C     -1.13495523    -0.72888745     0.67703046
O     -1.48913819    -1.45470189    -0.51639937
C     -0.45943215    -0.79135331    -1.27547322
H     -0.55928197     2.08869584     0.63770300
H      0.02504123     2.03468801    -1.04990303
H      2.18551298    -0.37448876    -0.22538237
H      1.60164034    -0.32042763     1.46237433
H     -0.80606361    -1.39561869     1.48569405
H     -1.96210112    -0.10668612     1.04457571
H     -0.87049312    -0.20746642    -2.11017419
H      0.28511980    -1.49664999    -1.66867827
      19
Molecule       2392 -1800.96974632   CC1CC11CCC1
C      0.07543659     1.52425573    -0.23649507
C      0.08297829     0.02018526    -0.07402867
C      1.39102859    -0.74039729    -0.01739809
C      0.53091769    -0.61376249     1.21040415
C      0.94744751     0.06364475     2.52633724
C      0.61311702    -1.26780947     3.26240717
C     -0.10347020    -1.78257651     1.97882825
H      0.90872048     1.98277349     0.30597702
H      0.16833811     1.81188150    -1.28976382
H     -0.85134363     1.96554042     0.14818636
H     -0.73141624    -0.49192049    -0.58354559
H      1.45186201    -1.70719226    -0.50826451
H      2.31141239    -0.16342041    -0.05422717
H      1.97871406     0.42010157     2.59925764
H      0.27899744     0.88263684     2.81284224
H      1.50952004    -1.84722381     3.49639552
H      0.00585796    -1.18970710     4.16678720
H     -1.19410484    -1.70557492     2.04436669
H      0.15135833    -2.79192687     1.64309520
      17
Molecule       2393 -1612.80224691   CC1CC11CCO1
C      0.06247392     1.57065134    -0.18353517
C      0.01898520     0.06907294    -0.01295327
C      1.29013755    -0.76972101    -0.12208721
C      0.59954072    -0.59640357     1.19221058
C      1.10707606    -0.00775036     2.50527706
C      0.38158563    -1.21526789     3.13740319
O     -0.06004068    -1.68599682     1.84360070
H      0.96919380     1.99377635     0.26225065
H      0.05769782     1.84987229    -1.24297263
H     -0.79797385     2.05373969     0.29312141
H     -0.87570062    -0.41639976    -0.39571304
H      1.21586685    -1.74236513    -0.59684112
H      2.23443877    -0.25575683    -0.28034733
H      2.19171656     0.00568545     2.62829417
H      0.70115991     0.97140052     2.76826908
H      1.02622740    -1.94757599     3.63691201
H     -0.46411522    -0.97502267     3.79182303
      17
Molecule       2394 -1609.99790709   CC1CC11COC1
C     -0.02695708     1.53324216    -0.07261004
C      0.02952525     0.02311727    -0.00932159
C      1.34679505    -0.70594496    -0.17519196
C      0.66141564    -0.67554215     1.15715379
C      1.15219104    -0.09367671     2.48011692
O      0.59893189    -1.21642559     3.20191707
C      0.12424811    -1.83719718     1.98665898
H      0.87096155     1.98151220     0.36609523
H     -0.09691284     1.88260886    -1.10834428
H     -0.89287119     1.92616167     0.47181272
H     -0.83809189    -0.47977982    -0.43241159
H      1.36056864    -1.64210059    -0.72505642
H      2.24465516    -0.10566537    -0.29574968
H      2.24179988    -0.02592284     2.60072759
H      0.69872126     0.85695208     2.79172172
H     -0.96680792    -1.96552525     1.98966771
H      0.59918738    -2.81237260     1.81201442
      16
Molecule       2395 -1487.99563360   CC1NC11COC1
C     -0.02298922     1.53634639    -0.11370681
C     -0.00419786     0.03424243     0.02675107
N      1.31559628    -0.62763743    -0.10027646
C      0.61906543    -0.65284432     1.17653363
C      1.17322760    -0.12309298     2.49492876
O      0.61233886    -1.25744930     3.19851811
C      0.12854556    -1.85580631     1.97826893
H      0.86342199     1.97656871     0.35092673
H     -0.02893746     1.82908230    -1.16884356
H     -0.91317455     1.96290788     0.36130299
H     -0.85419833    -0.48076512    -0.42182418
H      1.22930476    -1.52502406    -0.57252698
H      2.26839440    -0.09619209     2.55335955
H      0.76276102     0.82755150     2.85717409
H     -0.95573401    -2.02606601     1.99999557
H      0.63736448    -2.80462578     1.75399757
      17
Molecule       2396 -1619.39235135   CC1OC11CCC1
C     -0.15650103     1.54615514     0.15933826
C     -0.12672554     0.04100480     0.19463412
O      1.07201105    -0.59416325    -0.28920027
C      0.75150641    -0.72750173     1.08350034
C      1.61592281    -0.23861538     2.25055144
C      1.00520839    -1.39450041     3.10021585
C      0.47314765    -2.05560194     1.79260619
H      0.77935082     1.96458166     0.53813718
H     -0.30018724     1.90418300    -0.86554373
H     -0.98400813     1.92911818     0.76703719
H     -1.04225370    -0.45008757    -0.14348284
H      2.68019337    -0.38821965     2.04580985
H      1.46663675     0.78530936     2.60232821
H      1.70267177    -1.98349545     3.69771487
H      0.19625144    -1.04780619     3.74727977
H     -0.55405548    -2.42861294     1.78764749
H      1.13691457    -2.84461256     1.42625888
      15
Molecule       2397 -1426.72498153   CC1OC11COC1
C      0.00994029     1.54249161    -0.12193129
C     -0.02907611     0.04620935     0.04113806
O      1.23018556    -0.65389342    -0.05810684
C      0.56656522    -0.64146468     1.18522979
C      1.15542038    -0.12222418     2.49420207
O      0.63294679    -1.27569750     3.19116493
C      0.14755616    -1.88019842     1.97094786
H      0.83796373     1.97708673     0.44449509
H      0.13742240     1.81224503    -1.17518942
H     -0.92651862     1.98953711     0.22892436
H     -0.84519401    -0.46148158    -0.47695587
H      2.25215608    -0.08376399     2.50973047
H      0.74932841     0.81820739     2.88639921
H     -0.92505332    -2.10399446     2.01659324
H      0.70213956    -2.78879365     1.70321433
      16
Molecule       2398 -1481.26684956   CN1CC11COC1
C     -0.08490000     1.46213357    -0.09737991
N      0.05761127     0.01614332     0.00263420
C      1.41076336    -0.52817414    -0.14054675
C      0.72131273    -0.51678705     1.16972342
C      1.12027762     0.18263001     2.47219379
O      0.62864379    -0.93774690     3.23652956
C      0.19127677    -1.64204499     2.05052515
H      0.77511193     2.02269799     0.30550297
H     -0.20616513     1.73575193    -1.14971989
H     -0.98345996     1.77802519     0.44199187
H      1.49658055    -1.44488248    -0.71892373
H      2.23386646     0.17473838    -0.27351677
H      2.19331908     0.34974877     2.62891248
H      0.57678592     1.10941021     2.70100012
H     -0.89747097    -1.77426975     2.01928483
H      0.68259484    -2.61757704     1.94751028
      17
Molecule       2399 -1612.94469156   OC1CC11CCC1
O     -0.18091494     1.43064487    -0.08617432
C     -0.08440680     0.03761046    -0.01220251
C     -0.51536805    -0.67837025     1.24836386
C     -1.37154138    -0.72219797     0.00970838
C     -2.74470526    -0.08345331    -0.22809051
C     -2.95264810    -1.09079269    -1.39941792
C     -1.72458708    -1.90788691    -0.89647203
H      0.49125800     1.80741783     0.49083215
H      0.74265380    -0.39460814    -0.57862355
H      0.02318138    -1.57250265     1.54876169
H     -0.86528653    -0.05818241     2.06875344
H     -3.44010774    -0.24924276     0.60075878
H     -2.73845376     0.97933685    -0.47743474
H     -3.90937108    -1.61627650    -1.43264806
H     -2.77432428    -0.63262598    -2.37525822
H     -0.97968590    -2.20061013    -1.64245999
H     -2.01620223    -2.79836906    -0.32989978
      15
Molecule       2400 -1424.05179120   OC1CC11CCO1
O      0.00504562     1.43057917     0.09162069
C      0.02299449     0.03476911     0.03539372
C     -0.51172193    -0.78646533     1.20472048
C     -1.29968701    -0.63988657    -0.06217417
C     -2.65814309    -0.00008158    -0.30740587
C     -2.84305147    -1.17239985    -1.29710772
O     -1.54743002    -1.72457319    -0.95294906
H      0.67737334     1.71344436     0.72071922
H      0.83946688    -0.40916469    -0.53524712
H     -0.03691682    -1.74196944     1.40247222
H     -0.87075311    -0.25078630     2.07848086
H     -3.33723891    -0.00307858     0.54710824
H     -2.62273738     0.99867691    -0.74378737
H     -3.65235194    -1.87387582    -1.06772132
H     -2.89381769    -0.89345971    -2.35559968
      15
Molecule       2401 -1421.37609082   OC1CC11COC1
O     -0.16061508     1.42662920    -0.02290420
C     -0.05267238     0.03490088     0.03789289
C     -0.54984426    -0.70220824     1.26324789
C     -1.33824157    -0.71370019    -0.01645219
C     -2.71574357    -0.12813224    -0.29889360
O     -3.01806614    -1.22935460    -1.18920508
C     -1.75002475    -1.86650412    -0.92337485
H      0.51251116     1.80565163     0.55200563
H      0.80189222    -0.38871628    -0.49255789
H     -0.03459379    -1.60765110     1.56991308
H     -0.94093271    -0.09838577     2.07681851
H     -3.40474570    -0.09245158     0.55512182
H     -2.72233357     0.83919003    -0.81365622
H     -1.15442653    -2.00230479    -1.83600073
H     -1.87563861    -2.83903409    -0.42773100
      15
Molecule       2402 -1483.99651575   CC1C2CC1C2=O
C     -0.13858689     1.55995553     0.00547148
C      0.03716953     0.04758681     0.03011144
C      1.20012635    -0.64276934    -0.78401207
C      2.17826253    -0.16317132     0.34376266
C      0.91773379    -0.64418371     1.14271609
C      0.94628659    -1.82690391     0.16197381
O      0.83777702    -3.01347367     0.14520020
H      0.78973243     2.11860935     0.14138200
H     -0.57484922     1.86979030    -0.94996321
H     -0.82990112     1.86864702     0.79665700
H     -0.93750077    -0.42985277    -0.11308511
H      1.36020055    -0.63378007    -1.86033113
H      3.09927365    -0.73320941     0.47832893
H      2.37434110     0.90711593     0.37329429
H      0.76220313    -0.63677550     2.21971360
      14
Molecule       2403 -1356.69178724   CC1C2NC1C2=O
C     -0.08108124     1.56560498     0.00461489
C     -0.00757122     0.04648607     0.01646816
C      1.21864992    -0.65114594    -0.65692494
N      2.04427053    -0.15122792     0.52948708
C      0.75794883    -0.65909399     1.18262095
C      0.91446796    -1.87387123     0.23909215
O      0.97624679    -3.06391177     0.24942319
H      0.88407557     2.01087435     0.24838342
H     -0.39334348     1.92257687    -0.98226764
H     -0.82253177     1.91516942     0.73051321
H     -0.97068828    -0.41040121    -0.22671082
H      1.57706472    -0.57337338    -1.68201901
H      2.82999306    -0.77835846     0.72355705
H      0.59075851    -0.59039201     2.25623868
      13
Molecule       2404 -1287.46180508   CC1C2OC1C2=O
C     -0.07185654     1.55826141     0.00769659
C     -0.03162403     0.03903452     0.01177243
C      1.20254615    -0.65372316    -0.63980709
O      2.02348677    -0.22270071     0.52454167
C      0.75198970    -0.66081935     1.16233614
C      0.90044110    -1.89860465     0.23716871
O      0.91752638    -3.08359146     0.23677423
H      0.90772466     1.97160141     0.25421401
H     -0.37201015     1.93154604    -0.97647815
H     -0.80051543     1.92479724     0.73758800
H     -1.00045634    -0.41060047    -0.23221738
H      1.63325356    -0.53827125    -1.63230696
H      0.66473844    -0.55352468     2.24158082
      14
Molecule       2405 -1353.02587693   CN1C2CC1C2=O
C      0.01756886     1.50728795    -0.09791472
N      0.00596172     0.04897634     0.05225861
C     -1.14686307    -0.59208653     0.81489659
C     -0.19775981    -1.80276421     1.01322711
C      0.69528955    -0.56018870     1.26688644
C     -0.49130505     0.02825008     2.08039907
O     -0.72755085     0.75649459     2.99184376
H      1.00947364     1.80736531    -0.44868028
H     -0.70847844     1.77761193    -0.87040257
H     -0.21674232     2.07191546     0.81676693
H     -2.16926928    -0.56992050     0.44231138
H     -0.39260824    -2.46873490     1.85435991
H      0.03926825    -2.32182298     0.08381639
H      1.77272074    -0.50166161     1.40951454
      13
Molecule       2406 -1298.18154934   OC1C2CC1C2=O
O     -0.03522077     1.43420150    -0.04970988
C      0.01814517     0.03458320     0.00504847
C     -0.01313163    -0.66770992     1.42167213
C     -1.49606715    -0.15450146     1.51503845
C     -1.38119785    -0.65345243     0.02612773
C     -0.63282446    -1.83800261     0.65414571
O     -0.59224600    -3.02835910     0.60276546
H      0.84061591     1.77622005     0.15539954
H      0.74455322    -0.36808180    -0.71044626
H      0.75284544    -0.66620291     2.19432749
H     -2.17208333    -0.69979181     2.17397770
H     -1.58900049     0.92427502     1.61297872
H     -2.14054448    -0.63559581    -0.75153780
      12
Molecule       2407 -1171.45224701   OC1C2NC1C2=O
O      0.14323985     1.39906083    -0.09929951
C      0.07546052     0.01601987    -0.06908511
C      0.05230176    -0.68834034     1.33309250
N     -1.35885783    -0.09723371     1.46044296
C     -1.34293342    -0.64848161     0.02765828
C     -0.64194064    -1.87550848     0.63991097
O     -0.73182253    -3.06221388     0.69974242
H     -0.47902557     1.70899383     0.57523622
H      0.76149866    -0.38562641    -0.81457975
H      0.77456794    -0.63698723     2.14497318
H     -1.94953253    -0.66276025     2.07448281
H     -2.19874899    -0.55204318    -0.63697334
      11
Molecule       2408 -1100.69741683   OC1C2OC1C2=O
O      0.15028523     1.39455557    -0.09990135
C      0.09166133     0.01146255    -0.08372768
C      0.04289147    -0.68651839     1.31663744
O     -1.35119472    -0.15597154     1.45123964
C     -1.32516590    -0.64351509     0.03536620
C     -0.63930581    -1.89247978     0.63284902
O     -0.69642777    -3.07630262     0.65410820
H     -0.47324032     1.69763480     0.57603006
H      0.78097059    -0.38340922    -0.83298025
H      0.70265656    -0.59631207     2.17634010
H     -2.22236376    -0.50436828    -0.56312360
      19
Molecule       2409 -1783.37877338   CC1C2CC1C2C
C     -0.11427010     1.64617099     0.16439762
C      0.01312520     0.12913990     0.11854854
C      1.13658389    -0.58521865    -0.70533475
C      2.14430933    -0.16178788     0.40318019
C      0.87732690    -0.66323398     1.15611191
C      0.88028423    -1.86833780     0.15560799
C     -0.32532174    -2.77460964    -0.05026276
H      0.83391748     2.16655794     0.31788706
H     -0.54675435     2.01926637    -0.77106867
H     -0.78917375     1.94617205     0.97424157
H     -0.98229524    -0.29330238    -0.03778537
H      1.29063349    -0.54031509    -1.78614952
H      3.04095348    -0.78028237     0.50213709
H      2.39509609     0.89561380     0.48243015
H      0.73017117    -0.70897218     2.23785276
H      1.77914562    -2.48827381     0.25482190
H     -1.27166045    -2.23995596    -0.16001710
H     -0.18886286    -3.38819742    -0.94800623
H     -0.43233012    -3.46083595     0.79749956
      17
Molecule       2410 -1598.91859991   CC1C2CC1C2O
C     -0.15683097     1.55604286    -0.03825580
C      0.03729338     0.04616625    -0.01395967
C      1.22011357    -0.65427912    -0.76777789
C      2.15921129    -0.16583702     0.37117566
C      0.87997964    -0.66786128     1.09864746
C      0.96697997    -1.90219378     0.14126086
O     -0.10583526    -2.77490366    -0.06060880
H      0.76349403     2.11944409     0.13165858
H     -0.56289713     1.87187936    -1.00574105
H     -0.87603102     1.85959096     0.73070020
H     -0.94260200    -0.41444671    -0.19585004
H      1.41977368    -0.64334758    -1.84095592
H      3.07113305    -0.74781139     0.53311275
H      2.37117743     0.90084370     0.41758793
H      0.68820637    -0.67253648     2.17331016
H      1.83975168    -2.54159415     0.29566656
H     -0.91106142    -2.26771722    -0.20375469
      17
Molecule       2411 -1591.52277330   CC1C2OC1C2C
C     -0.16873395     1.56463722     0.80001515
C     -0.12686673     0.07781943     0.49732429
C      1.03627688    -0.48609784    -0.36857625
O      1.96960319    -0.21234043     0.75032503
C      0.77749523    -0.84591291     1.36306821
C      0.82224931    -1.90846254     0.22644149
C     -0.33884568    -2.82025106    -0.13645767
H      0.83142438     1.93817405     1.02701882
H     -0.56665137     2.12385895    -0.05394313
H     -0.82197184     1.76863115     1.65557430
H     -1.11966523    -0.31675232     0.26698215
H      1.35921311    -0.19415996    -1.37007619
H      0.78894326    -0.98708135     2.44587089
H      1.76849479    -2.45525185     0.25424874
H     -1.30280438    -2.30724703    -0.17531919
H     -0.16769308    -3.27995533    -1.11590959
H     -0.42449298    -3.63309815     0.59285832
      15
Molecule       2412 -1406.62773577   CC1C2OC1C2O
C     -0.06864158     1.57907648     0.01480536
C     -0.02886133     0.06326187    -0.00581348
C      1.20445089    -0.65147990    -0.62596534
O      2.02747362    -0.22190578     0.52511670
C      0.75006036    -0.68657348     1.11473278
C      0.86933380    -1.93044714     0.20883507
O     -0.29414725    -2.67397196    -0.01528298
H      0.90810680     1.98722684     0.28326645
H     -0.35363040     1.97403046    -0.96643559
H     -0.80802826     1.93889906     0.73848586
H     -0.98812376    -0.39045062    -0.26457891
H      1.64485232    -0.55296338    -1.61980719
H      0.64588760    -0.62787561     2.19893026
H      1.75071788    -2.54251072     0.42688760
H     -0.09482926    -3.36371813    -0.65561934
      16
Molecule       2413 -1461.75193258   CN1C2CC1C2O
C      0.01773059     1.52700753    -0.02710472
N      0.04339258     0.06436248     0.03736675
C     -1.11337426    -0.70905362     0.64148710
C     -0.12885613    -1.90765645     0.69743548
C      0.62223071    -0.65931252     1.24003654
C     -0.63828749    -0.38719516     2.10457960
O     -0.77238655     0.88497638     2.67914924
H      1.03245201     1.86789708    -0.26224970
H     -0.61867190     1.80964281    -0.87386910
H     -0.32896494     2.04817872     0.86834053
H     -2.11864054    -0.67858011     0.21570363
H     -0.34531592    -2.71556309     1.39832087
H      0.21630786    -2.25191041    -0.27485002
H      1.67217707    -0.56942441     1.52384109
H     -0.87230511    -1.16850015     2.84360958
H     -1.64238135     0.93918000     3.08676768
      15
Molecule       2414 -1414.73013803   OC1C2CC1C2O
O     -0.02646597     1.46349959    -0.03475892
C      0.03672375     0.05951418     0.02193392
C     -0.02150572    -0.65785663     1.41477906
C     -1.49254113    -0.16168576     1.51796930
C     -1.33811159    -0.65757960     0.04617799
C     -0.60536021    -1.88229396     0.64135352
O      0.20114881    -2.61112911    -0.25194978
H      0.87200725     1.80347824     0.00512753
H      0.76741801    -0.34218224    -0.68365737
H      0.73597541    -0.66605884     2.20134460
H     -2.16257137    -0.73962472     2.16077052
H     -1.62520638     0.90995831     1.64399029
H     -2.09329531    -0.66225131    -0.74013813
H     -1.23863135    -2.54423747     1.24548026
H      0.71708865    -3.24240793     0.25860379
      14
Molecule       2415 -1289.59157221   OC1C2NC1C2O
O      0.14169362     1.42151124    -0.09529068
C      0.08889165     0.03725743    -0.05099289
C      0.02742930    -0.67171064     1.33963022
N     -1.36910909    -0.08196165     1.45958822
C     -1.30599734    -0.66342097     0.05267829
C     -0.59787838    -1.90872120     0.62377810
O      0.14062991    -2.68506849    -0.28013700
H     -0.49745300     1.72062506     0.56827597
H      0.78531707    -0.37333179    -0.77778274
H      0.73829174    -0.63053336     2.16708074
H     -1.95507373    -0.67059884     2.06021686
H     -2.15562929    -0.61190279    -0.62922811
H     -1.23531027    -2.51820861     1.28034436
H      0.66235590    -3.32221930     0.21793813
      13
Molecule       2416 -1222.34012740   OC1C2OC1C2O
O      0.13556925     1.42695993    -0.08912203
C      0.10647738     0.04159915    -0.06985829
C      0.02848608    -0.67299927     1.31235901
O     -1.35865150    -0.15340268     1.44797923
C     -1.28020355    -0.66390263     0.05031386
C     -0.59519053    -1.91982412     0.61730327
O      0.14136878    -2.69517381    -0.28279046
H     -0.50682764     1.70598610     0.57925633
H      0.80996344    -0.34787651    -0.80405413
H      0.67648839    -0.59443226     2.18634945
H     -2.17455200    -0.57431204    -0.56644566
H     -1.24332662    -2.49668894     1.28441946
H      0.58195617    -3.39665005     0.20648362
      17
Molecule       2417 -1642.33786259   CC12CC3C1CC23
C     -0.00647931     1.47856247    -0.01680534
C      0.02770422    -0.02492565    -0.05822416
C      0.56954295    -0.94253130    -1.17724130
C      0.06572300    -1.91869083    -0.09973578
C      0.54321733    -0.99635015     1.07249399
C     -0.83188897    -1.04300402     1.76705516
C     -1.15973217    -1.01276387     0.26136531
H      1.00383214     1.89728108    -0.08752887
H     -0.59230606     1.88196520    -0.85054853
H     -0.45495649     1.84345381     0.91401854
H      0.02590851    -0.93161692    -2.12876006
H      1.65064335    -0.91599151    -1.35489872
H      0.07438962    -3.00963737    -0.09586256
H      1.54205733    -0.98767711     1.51408016
H     -1.07895967    -1.96445899     2.30439374
H     -1.12241845    -0.16906954     2.35933629
H     -2.13202755    -1.02310813    -0.23591505
      16
Molecule       2418 -1513.25728229   CC12CC3C1CN23
C     -0.03763156     1.44628923     0.01136014
C      0.08060819    -0.04786603    -0.03164236
C      0.56678510    -0.94621689    -1.17854165
C      0.05468286    -1.89488104    -0.09567628
C      0.58518736    -1.02987538     1.08289308
C     -0.81045000    -1.04183371     1.69166384
N     -1.15952603    -0.97661349     0.20775181
H      0.94715890     1.91315474    -0.09805693
H     -0.67727144     1.80249802    -0.80255520
H     -0.47025317     1.78716058     0.95766323
H     -0.01826307    -0.90548740    -2.10210311
H      1.64177588    -0.95396026    -1.37856691
H     -0.07418531    -2.97836735    -0.11501270
H      1.57517049    -1.06215171     1.55227009
H     -1.15253947    -1.96320473     2.17488479
H     -1.14287295    -0.16944423     2.26366585
      15
Molecule       2419 -1448.70538321   CC12CC3C1OC23
C     -0.00646403     1.48878688    -0.01702843
C      0.03966462    -0.00965570    -0.08553675
C      0.55966950    -0.95353249    -1.19705029
C      0.07184359    -1.94019939    -0.11448529
C      0.50864111    -0.99402992     1.04271752
O     -0.78199535    -1.01811706     1.72394932
C     -1.10590469    -1.00981737     0.30078138
H      0.99701687     1.92173136    -0.09099192
H     -0.61060844     1.90602610    -0.82992801
H     -0.44688870     1.80480407     0.93444714
H      0.00543005    -0.94882129    -2.14048661
H      1.63634102    -0.93287668    -1.39102903
H      0.07589305    -3.02933163    -0.10012134
H      1.41903459    -0.99090049     1.64273600
H     -2.15404397    -1.02584016     0.00078862
      16
Molecule       2420 -1512.13466785   CC12CN3C1CC23
C     -0.00496918     1.52287573    -0.01831143
C      0.02151218     0.01676850    -0.04381644
C      0.52553026    -0.94478318    -1.11858123
N      0.05247491    -1.94350187    -0.06936622
C      0.54108386    -0.98194426     1.04644926
C     -0.80394103    -1.07208844     1.77307552
C     -1.12826577    -0.99830136     0.27822745
H      1.00657588     1.93438715    -0.10774403
H     -0.60073795     1.91865671    -0.84835957
H     -0.43857520     1.89932740     0.91471906
H     -0.03054324    -1.00567984    -2.06121155
H      1.60405035    -0.98967500    -1.30899248
H      1.55759792    -1.06784976     1.43690861
H     -1.02074524    -2.02406911     2.26445326
H     -1.09708669    -0.22050459     2.39195194
H     -2.08449771    -1.10354271    -0.23915369
      15
Molecule       2421 -1386.00400956   CC12NC3C1NC23
C     -0.00012942     1.46004519    -0.03744049
C      0.01134652    -0.03638767    -0.04857369
N      0.61365316    -0.87746723    -1.14164321
C      0.08416771    -1.88356902    -0.16492516
C      0.51855083    -1.01726852     1.05593691
N     -0.81358116    -1.02626636     1.74506809
C     -1.15394451    -1.03638632     0.28469803
H      1.01605800     1.85458199    -0.13442129
H     -0.60076606     1.85886543    -0.86231032
H     -0.42915063     1.81654906     0.90386711
H      0.01678226    -0.84830875    -1.97370436
H      0.17028566    -2.96307080    -0.30359771
H      1.47549301    -1.00524075     1.57804440
H     -0.98995281    -1.94780704     2.15414827
H     -2.17755806    -1.04662612    -0.09772091
      14
Molecule       2422 -1319.64802076   CC12NC3C1OC23
C      0.00941731     1.47663606    -0.06005656
C      0.01466856    -0.01929240    -0.05702016
N      0.60409180    -0.87844417    -1.14281808
C      0.08286824    -1.88511302    -0.16250699
C      0.50390474    -1.01125059     1.05025966
O     -0.78584432    -1.08978384     1.72293582
C     -1.13547143    -1.03001107     0.30993679
H      1.02624395     1.86689012    -0.16565189
H     -0.59463673     1.87060901    -0.88452904
H     -0.41292779     1.84455102     0.88033116
H      0.00676248    -0.85473126    -1.97383849
H      0.16532093    -2.96374406    -0.29390047
H      1.41673747    -1.01484306     1.64411981
H     -2.18880747    -1.05657651     0.02409659
      15
Molecule       2423 -1450.73223880   CC12OC3C1CC23
C      0.02920021     1.45359416    -0.08836586
C      0.00429959    -0.03824794    -0.00722549
O      0.56128716    -0.81967577    -1.11597167
C      0.09856511    -1.81601686    -0.16083158
C      0.53803380    -1.01449087     1.10023214
C     -0.85530600    -1.14610891     1.75175926
C     -1.18381447    -1.03212724     0.24766487
H      1.05829931     1.81569975    -0.17431536
H     -0.53296167     1.79952878    -0.96120883
H     -0.41903796     1.89157747     0.80907054
H      0.22724487    -2.87135081    -0.39888093
H      1.52982753    -1.00314188     1.55299126
H     -1.08153853    -2.10377170     2.22847493
H     -1.17981342    -0.31947831     2.39003259
H     -2.14515062    -1.04077561    -0.26666271
      14
Molecule       2424 -1320.87856683   CC12OC3C1NC23
C      0.02093107     1.45060247    -0.07213965
C      0.00972275    -0.03986520    -0.01781672
O      0.55543995    -0.82193184    -1.12843565
C      0.11051277    -1.83861706    -0.18833452
C      0.51988201    -1.02865107     1.08298285
N     -0.82912090    -1.07762609     1.73623409
C     -1.15385108    -1.04560326     0.27250828
H      1.04504828     1.82592085    -0.15863765
H     -0.55390174     1.80990059    -0.93099447
H     -0.42540080     1.84909355     0.84357242
H      0.24499063    -2.89048819    -0.44404530
H      1.46403590    -1.02038277     1.62904813
H     -1.00278189    -2.01217827     2.11442532
H     -2.16770273    -1.05715234    -0.12955346
      13
Molecule       2425 -1253.98166487   CC12OC3C1OC23
C      0.03078839     1.46784075    -0.09592735
C      0.01263671    -0.02091243    -0.02444566
O      0.54675320    -0.82001164    -1.12722697
C      0.11001647    -1.83908454    -0.18798366
C      0.50355161    -1.02392103     1.08002648
O     -0.80236454    -1.14451381     1.71083339
C     -1.13681404    -1.04145995     0.29824811
H      1.05592188     1.83801784    -0.19127578
H     -0.54688588     1.82085899    -0.95539917
H     -0.40885534     1.88095745     0.81698627
H      0.24201971    -2.88973947    -0.44138861
H      1.39946120    -1.03584982     1.70028878
H     -2.18246663    -1.07414926    -0.00681563
      15
Molecule       2426 -1457.28971275   OC12CC3C1CC23
O     -0.06267009     1.33718641     0.04350977
C      0.05752349    -0.03895131     0.05612771
C      0.77144100    -0.95173770     1.07414404
C      0.08979087    -1.90771147     0.07145056
C     -1.17178565    -0.98768693    -0.08117539
C     -1.08737521    -1.00215565    -1.62158084
C      0.38471421    -0.99022089    -1.16167415
H      0.81653365     1.71994298    -0.04921946
H      1.86721941    -0.93972401     1.07423846
H      0.38149513    -0.94766378     2.09715635
H      0.08556316    -2.99531560     0.06246552
H     -2.04654841    -0.99114329     0.57073872
H     -1.43809905    -1.90856236    -2.12480744
H     -1.44724866    -0.10820113    -2.13824125
H      1.30145049    -0.99305549    -1.75471365
      13
Molecule       2427 -1261.62284767   OC12CC3C1OC23
O     -0.04712418     1.35360409     0.07260421
C      0.06887803    -0.01385947     0.06791684
C      0.79153108    -0.95018930     1.06635166
C      0.10001289    -1.92206060     0.08677316
C     -1.13531824    -0.98637621    -0.10363815
O     -1.08077934    -1.01407837    -1.55894053
C      0.31551227    -0.99482633    -1.14655537
H      0.83378336     1.74191155     0.03409914
H      1.88560745    -0.93913928     1.05078670
H      0.41978103    -0.94441190     2.09451610
H      0.08980315    -3.00832003     0.07616883
H     -2.10523670    -0.99382998     0.39224567
H      1.09362302    -1.01037729    -1.90964976
      14
Molecule       2428 -1328.62391621   OC12CN3C1CC23
O     -0.06063635     1.38312228     0.05365009
C      0.05248118     0.00539417     0.04780903
C      0.74886265    -0.95316116     1.01028379
N      0.07020725    -1.92088751     0.04528582
C     -1.14919796    -0.96619376    -0.06673711
C     -1.10853088    -1.02521427    -1.59749992
C      0.35411560    -0.97370006    -1.14392482
H      0.82013490     1.76657424    -0.02452310
H      1.84233585    -1.01554098     0.99000183
H      0.37214666    -1.02249363     2.03581370
H     -1.98746580    -1.06661433     0.62430519
H     -1.43976481    -1.96160886    -2.05287467
H     -1.48912285    -0.15205552    -2.13060078
H      1.27726790    -1.07708261    -1.71745163
      17
Molecule       2429 -1657.11320055   CC12CC3CC1C23
C     -0.06054614     1.47132068     0.00637934
C      0.03222039    -0.02520067    -0.01288394
C      0.91050703    -0.89019407    -0.91975490
C      0.03910697    -2.08829382    -0.45593641
C      0.38441394    -2.24026437     1.05068977
C     -0.28749557    -0.88099922     1.22860795
C     -1.08303448    -1.04659111    -0.04905722
H      0.86224939     1.92400299     0.38899494
H     -0.23550637     1.87339201    -0.99831330
H     -0.88310983     1.80954851     0.64613770
H      0.74033638    -0.64669411    -1.97339228
H      1.98958066    -0.94359261    -0.72564472
H     -0.09249664    -2.96195029    -1.09099156
H     -0.20040013    -3.03549929     1.52233589
H      1.44222654    -2.35450988     1.31793089
H     -0.60948950    -0.40780098     2.14835587
H     -2.13961284    -0.96220588    -0.26028111
      16
Molecule       2430 -1539.91451204   CC12CC3CC1N23
C     -0.05991848     1.46979385     0.04582201
C      0.10135359    -0.01623502    -0.04151857
C      0.06073374    -0.88121334    -1.29315742
C     -0.26572945    -2.01944967    -0.31092419
C      0.99999813    -2.23131189     0.54119428
C      0.68132855    -0.84376111     1.06514617
N     -0.78465185    -0.96707617     0.72491459
H      0.83456456     1.98329233    -0.32514333
H     -0.91645548     1.80728025    -0.54726176
H     -0.22444623     1.78130518     1.08196269
H     -0.80542924    -0.62215250    -1.90909324
H      0.95168815    -0.97017038    -1.92499149
H     -0.90855262    -2.85057870    -0.59401765
H      0.83929827    -2.98663567     1.31490071
H      1.95171601    -2.41660178     0.03110656
H      0.99943430    -0.39442033     2.00001212
      16
Molecule       2431 -1532.49044752   CC12CC3CN1C23
C     -0.08317615     1.49316935    -0.00052682
C     -0.00653952     0.00118922    -0.06550989
C      0.84254171    -0.86460329    -1.00118158
C      0.03071929    -2.06749178    -0.45270583
C      0.44032279    -2.08026291     1.02736135
N     -0.24735962    -0.76063209     1.21952860
C     -1.07027631    -1.03225415     0.00158749
H      0.86612330     1.91812829     0.34523043
H     -0.30453011     1.91856319    -0.98538341
H     -0.86384479     1.80670997     0.69764480
H      0.60075116    -0.64655566    -2.04523106
H      1.93102197    -0.88445808    -0.86958080
H     -0.10341670    -2.97360828    -1.04072319
H     -0.08619918    -2.83057150     1.62332513
H      1.50988470    -2.09569990     1.27115804
H     -2.15208966    -0.99857580    -0.02448727
      15
Molecule       2432 -1463.20963708   CC12CC3OC1C23
C     -0.06224480     1.48815647     0.00803807
C      0.02792860    -0.00680247    -0.03119925
C      0.91565702    -0.88543793    -0.91872403
C      0.06015562    -2.06389177    -0.39165073
O      0.42176778    -2.14550645     1.01773294
C     -0.28532228    -0.91625447     1.17510965
C     -1.09765050    -1.04644087    -0.06890065
H      0.88052585     1.93161780     0.34898994
H     -0.28843890     1.90403392    -0.98056121
H     -0.85017829     1.82065622     0.69310812
H      0.73051846    -0.69002188    -1.97893994
H      1.99114748    -0.93728540    -0.71760325
H     -0.00001040    -3.03241265    -0.88302412
H     -0.51901270    -0.56245513     2.17107491
H     -2.15514144    -0.99396821    -0.28899550
      16
Molecule       2433 -1524.08809573   CC12CN3CC1C23
C     -0.04663013     1.48315904     0.02916598
C      0.05843506    -0.01211630     0.00161388
C      0.90815095    -0.90235264    -0.89268075
N      0.04078895    -2.08587051    -0.50912269
C      0.38816855    -2.23965975     0.96008888
C     -0.27319735    -0.90001673     1.22582227
C     -1.02335429    -1.05280073    -0.06807327
H      0.85748771     1.93876001     0.44957243
H     -0.18687505     1.88900195    -0.97915868
H     -0.89504087     1.81161705     0.63897961
H      0.76727684    -0.67990979    -1.95485009
H      1.97732404    -1.03223262    -0.68361176
H     -0.17417704    -3.07960531     1.37727664
H      1.45690957    -2.37530979     1.16417636
H     -0.61848447    -0.46164175     2.15455606
H     -2.06686633    -1.05599190    -0.35053280
      15
Molecule       2434 -1465.94055829   CC12OC3CC1C23
C      0.00419440     1.42379243    -0.04094820
C     -0.01379590    -0.06480146     0.01587407
O      0.91084298    -0.80518730    -0.79146175
C      0.11935751    -1.98436752    -0.47561754
C      0.42793154    -2.23772488     1.02311769
C     -0.32413245    -0.92815597     1.25740717
C     -1.10053450    -1.08493790    -0.05346797
H      0.96177580     1.81386055     0.32036032
H     -0.14628165     1.77816123    -1.06548705
H     -0.79019648     1.83647792     0.58812831
H      0.16469561    -2.75777694    -1.23929872
H     -0.12833034    -3.09437402     1.41297298
H      1.48590017    -2.30585778     1.29572450
H     -0.66937234    -0.49914314     2.18984897
H     -2.15261016    -1.05451150    -0.30119562
      15
Molecule       2435 -1468.82835687   OC12CC3CC1C23
O     -0.09511601     1.33675311    -0.06729127
C      0.04833836    -0.03516113    -0.03986985
C      0.94365422    -0.89703336    -0.92617255
C      0.05001203    -2.08117328    -0.45125651
C      0.37084562    -2.22561757     1.06386632
C     -0.29524926    -0.86199786     1.21854395
C     -1.07408215    -1.02990847    -0.07621551
H      0.57754945     1.72411042     0.50375031
H      0.78128032    -0.66524816    -1.98249727
H      2.01881497    -0.95659709    -0.71562547
H     -0.08405820    -2.95488346    -1.08454002
H     -0.22215373    -3.01740672     1.53116766
H      1.42422761    -2.34133176     1.34722859
H     -0.62770913    -0.35687643     2.11720844
H     -2.12403951    -0.93596707    -0.30979240
      13
Molecule       2436 -1274.35940736   OC12CC3OC1C23
O     -0.08925809     1.35583979    -0.07785097
C      0.05457816    -0.01228915    -0.05894209
C      0.95199805    -0.89771069    -0.92834994
C      0.06872006    -2.05256662    -0.38670312
O      0.41243438    -2.12752684     1.03022650
C     -0.28358778    -0.89046053     1.16807954
C     -1.08262676    -1.02014425    -0.08997280
H      0.59804728     1.74423606     0.47535673
H      0.77311763    -0.71355481    -1.99066617
H      2.02385805    -0.96329249    -0.71468829
H     -0.00532707    -3.02171338    -0.87356485
H     -0.52695413    -0.51000820     2.15178029
H     -2.13401648    -0.95488714    -0.33084226
      14
Molecule       2437 -1335.36399541   OC12CN3CC1C23
O     -0.08385267     1.34609680    -0.03541500
C      0.07182438    -0.02235984    -0.01945444
C      0.94283885    -0.90683352    -0.89636882
N      0.05227234    -2.07354385    -0.50324320
C      0.37187634    -2.22481476     0.97708008
C     -0.29447664    -0.88680186     1.21869003
C     -1.01980569    -1.03722124    -0.09512231
H      0.56800835     1.73631234     0.55759479
H      0.81275516    -0.69276513    -1.96048715
H      2.00648885    -1.04518822    -0.66880991
H     -0.19054989    -3.07044290     1.38287712
H      1.43757296    -2.35267973     1.20050228
H     -0.65048006    -0.41700615     2.12789570
H     -2.05350015    -1.02962339    -0.40841317
      17
Molecule       2438 -1684.55105208   C1C2CC1C=CC2
C     -0.03678695     1.52940437    -0.02504168
C      1.51883888     1.45679259    -0.00495142
C      1.35233024     0.12199787     0.78006260
C     -0.00109868    -0.03042151     0.01772392
C      0.29738654    -0.53504937    -1.37941989
C      1.28347825     0.04727962    -2.06283108
C      2.05705522     1.17811845    -1.42072953
H     -0.42757963     1.95395098     0.90373549
H     -0.52436731     1.99880214    -0.88372211
H      2.06667295     2.27194562     0.47479424
H      2.10147618    -0.66161307     0.63816112
H      1.20080709     0.30412299     1.84751574
H     -0.82134753    -0.56352087     0.50105465
H     -0.28780869    -1.35006115    -1.79446032
H      1.55163224    -0.26347061    -3.06872463
H      1.98696485     2.08485968    -2.03860402
H      3.12721677     0.92959081    -1.37773125
      14
Molecule       2439 -1387.77484128   C1C2CC1N=CO2
C     -0.02401303     1.53714489    -0.04594729
C      1.52021058     1.42857705    -0.00114538
C      1.33156861     0.12047561     0.80613685
C      0.00892052    -0.02164652    -0.00796363
N      0.33245451    -0.51998441    -1.35121259
C      1.30644975     0.09085623    -1.88520479
O      2.01040120     1.10393531    -1.32074800
H     -0.41243683     1.96742710     0.87922143
H     -0.47953769     2.01494796    -0.91526903
H      2.14312813     2.24402703     0.36362027
H      2.08322789    -0.66330594     0.69562177
H      1.14944161     0.33516329     1.86097919
H     -0.83140543    -0.57425343     0.41015426
H      1.67838985    -0.15015888    -2.87758156
      15
Molecule       2440 -1495.25089808   C1C2CC=CC1O2
C     -0.07282140     1.55428693     0.06102333
C      1.46653542     1.42779534     0.00479184
C      2.07858003     1.14117787     1.38585790
C      1.30134858     0.01816752     2.04394595
C      0.29511821    -0.54152364     1.37218005
C      0.03239584     0.01167220    -0.01495143
O      1.31586466     0.16233484    -0.70202990
H     -0.54231544     1.99850131     0.94062187
H     -0.46869124     1.98784756    -0.85882609
H      2.03964523     2.15913470    -0.57161327
H      3.13457406     0.86218145     1.27379338
H      2.06147314     2.04694336     2.00762766
H      1.59158816    -0.30774423     3.03846693
H     -0.31612491    -1.34240853     1.77415464
H     -0.68785374    -0.55904487    -0.60401313
      19
Molecule       2441 -1816.77921988   C1C2CC1CCC2
C     -0.01193087     1.52905049    -0.06840108
C      1.53666634     1.44833127     0.01778174
C      1.33407625     0.12247266     0.81203758
C     -0.00358639    -0.02122321     0.02476587
C      0.24186942    -0.61199312    -1.37472747
C      1.63824189    -0.20925587    -1.90835195
C      2.10861080     1.16906545    -1.38319310
H     -0.44769164     1.99001096     0.82275010
H     -0.45121244     1.98521721    -0.96230019
H      2.06392885     2.26885332     0.51127549
H      2.08658459    -0.66665217     0.72492841
H      1.15047239     0.31994441     1.87160823
H     -0.84560234    -0.50712788     0.52446984
H      0.16536663    -1.70542386    -1.35076415
H     -0.55092401    -0.26138177    -2.04775260
H      2.36002433    -0.96419734    -1.57915262
H      1.65914172    -0.23636079    -3.00230529
H      1.79240893     1.97439322    -2.05837920
H      3.20452869     1.19424176    -1.36454634
      17
Molecule       2442 -1626.26169751   C1C2CC1COC2
C     -0.01873762     1.53735440    -0.04137006
C      1.52851492     1.43282303     0.01142558
C      1.33802614     0.10506774     0.80131350
C     -0.00247735    -0.01306953     0.01885613
C      0.29882547    -0.55668389    -1.38344747
O      1.59783752    -0.18354237    -1.82681593
C      2.04683183     1.09415968    -1.39193148
H     -0.43530375     1.98309972     0.86586704
H     -0.47001432     2.01067589    -0.92017954
H      2.10024916     2.25112516     0.45588080
H      2.08224860    -0.68364209     0.66804954
H      1.17132882     0.28704580     1.86559055
H     -0.84980640    -0.53495147     0.47020012
H      0.29056694    -1.65271898    -1.39111954
H     -0.47255752    -0.20983465    -2.09199087
H      1.74097520     1.88065764    -2.10273540
H      3.14149571     1.03974187    -1.40495606
      17
Molecule       2443 -1625.50931365   C1C2CC1OCC2
C     -0.00574300     1.54558450    -0.04625835
C      1.54748426     1.45386473    -0.00685166
C      1.36281941     0.13606005     0.80661757
C      0.02353164    -0.00361663     0.02857698
O      0.20078526    -0.55039430    -1.27227342
C      1.47477545    -0.26185152    -1.84475744
C      2.03833247     1.11373656    -1.42458322
H     -0.41832443     1.99342986     0.86207557
H     -0.47608630     1.98491021    -0.92995734
H      2.11043330     2.27593909     0.44067934
H      2.10725110    -0.65939857     0.72179909
H      1.17289565     0.33812673     1.86354181
H     -0.81302770    -0.54199527     0.47842992
H      2.18743403    -1.04646243    -1.55229695
H      1.34835507    -0.33196590    -2.92898748
H      1.71872437     1.90161483    -2.11664499
H      3.13299820     1.07203266    -1.46647021
      15
Molecule       2444 -1436.85047433   C1C2CC1OCO2
C     -0.03388919     1.55483786    -0.05029454
C      1.51516761     1.43138137    -0.02537476
C      1.32134266     0.12047431     0.79015796
C     -0.00330286     0.00132037    -0.01745652
O      0.24440765    -0.46886417    -1.34433411
C      1.54162062    -0.12767848    -1.78674969
O      1.96234506     1.14904126    -1.35328030
H     -0.43660521     1.98754665     0.86927701
H     -0.47694207     2.02039646    -0.93181397
H      2.13745647     2.24103738     0.35787903
H      2.06825738    -0.67294446     0.73108468
H      1.11450340     0.34590042     1.83811781
H     -0.84664892    -0.56933635     0.37342412
H      2.26077885    -0.88940704    -1.44586087
H      1.52315244    -0.11411228    -2.87967691
      17
Molecule       2445 -1630.07570006   C1C2CCCC1O2
C     -0.04325893     1.56509893     0.10922879
C      1.48381599     1.41008572    -0.01949425
C      2.12717202     1.14364243     1.34848561
C      1.64874177    -0.23601999     1.87092961
C      0.23691478    -0.62244351     1.35835442
C      0.00709983     0.03037531    -0.01178429
O      1.28659855     0.13716981    -0.70875513
H     -0.44755964     2.00294493     1.02533508
H     -0.48858197     2.03682740    -0.76844548
H      2.03773449     2.12579591    -0.63267517
H      3.21924873     1.14505141     1.26952409
H      1.85907175     1.95677998     2.03404839
H      2.34927813    -0.98787957     1.50062391
H      1.69338528    -0.27769975     2.96298169
H      0.16099646    -1.71230393     1.28549075
H     -0.55233098    -0.29621748     2.04663811
H     -0.74794036    -0.47688729    -0.61813124
      16
Molecule       2446 -1491.22918989   C1C2CN1CCO2
C      0.11276765     1.50626972    -0.23464669
C      1.61328518     1.30437516     0.07877375
C      1.12256618     0.10096932     0.90698724
N     -0.07943150     0.02187746    -0.00926290
C      0.36647454    -0.67743096    -1.23205026
C      1.52858668     0.06271231    -1.94985086
O      2.33094488     0.83555281    -1.05451175
H     -0.40864493     2.06744699     0.54537032
H     -0.18352658     1.88792100    -1.21449712
H      2.21398306     2.09911315     0.52915235
H      1.76092404    -0.78629238     0.92291955
H      0.80068483     0.35490110     1.92166734
H      0.66006698    -1.69091854    -0.93974546
H     -0.48007857    -0.77020166    -1.92236241
H      2.20113716    -0.64106872    -2.44944549
H      1.12023872     0.72498292    -2.72608609
      15
Molecule       2447 -1439.36302224   C1C2COCC1O2
C     -0.03344261     1.55573395     0.14838700
C      1.49086920     1.38526528    -0.01807743
C      2.12768420     0.99017612     1.31000878
O      1.21268919     0.22035452     2.08661043
C      0.36981067    -0.63642227     1.31951234
C      0.01749310     0.02192124    -0.01011120
O      1.26434501     0.14790356    -0.75884716
H     -0.41151768     1.96979105     1.08422933
H     -0.48783366     2.04175419    -0.71493466
H      2.07792740     2.11562862    -0.58116888
H      3.04784910     0.42293446     1.10214959
H      2.38206314     1.86614593     1.91730509
H      0.86286968    -1.59887401     1.11396102
H     -0.51967590    -0.81889585     1.93299207
H     -0.75940843    -0.50981413    -0.56582810
      14
Molecule       2448 -1395.14933256   N=C1CC2CC2O1
N     -0.00423224     1.04681757    -0.60278746
C     -0.02362949    -0.05292164     0.01331943
C     -1.26305821    -0.89747873     0.27801598
C     -0.72053009    -2.17853850     0.87999891
C      0.28896666    -2.95955288     0.05638831
C      0.75237481    -1.94073674     1.05607905
O      1.08584983    -0.66488894     0.54443129
H      0.94720033     1.41428037    -0.65346106
H     -1.91485787    -0.37024252     0.98200632
H     -1.82836818    -1.03345187    -0.64739099
H     -1.30089087    -2.70107663     1.62977011
H      0.42791256    -4.00607294     0.30457387
H      0.40313215    -2.72075669    -0.99658587
H      1.32866342    -2.19853084     1.93522982
      12
Molecule       2449 -1209.24839735   N=C1OC2CC2O1
N     -0.08216032     1.25930600    -0.45455529
C     -0.00744754     0.10264212     0.02606067
O      1.13470573    -0.59204334     0.33962796
C      0.77936114    -1.83429406     0.90793449
C      0.02462580    -1.77679553     2.21470783
C     -0.71240048    -1.85942605     0.89913462
O     -1.11103814    -0.63531532     0.32624320
H      0.84877232     1.63889942    -0.60673337
H      1.44307900    -2.64187655     0.62983214
H      0.03566488    -2.67419419     2.82389694
H      0.00515754    -0.83904516     2.75947879
H     -1.34429187    -2.69039098     0.61636723
      15
Molecule       2450 -1519.81852130   O=C1CC2CC2C1
O      0.00937966     0.45799554     0.99507403
C     -0.01387605     1.38447531     0.22878064
C     -1.28343718     2.05449395    -0.32525312
C     -0.81886504     3.36364644    -0.92917635
C     -0.05812025     4.30180632    -0.02578866
C      0.70404666     3.38495897    -0.94962737
C      1.22111038     2.08954399    -0.35888475
H     -1.70905404     1.38911670    -1.08798780
H     -2.03130245     2.14886968     0.46808940
H     -1.38277772     3.78722816    -1.75173262
H     -0.07617650     5.35816625    -0.26945352
H     -0.04090149     4.09584403     1.04172689
H      1.23360134     3.82384171    -1.78686778
H      1.98706996     2.20510620     0.41413071
H      1.64454831     1.43604842    -1.13301945
      14
Molecule       2451 -1412.46106379   O=C1CC2CC2N1
O      0.02062857    -0.00504314     0.16288654
C     -0.03040437     1.19638508     0.03328623
C     -1.29451157     2.07675340     0.00074996
C     -0.78143976     3.50456537     0.05026544
C      0.06792714     3.93368334     1.22951365
C      0.72581113     3.43413962    -0.03519977
N      1.05163933     2.03976368    -0.09247261
H     -1.84834294     1.87152314    -0.92122577
H     -1.94310070     1.79859421     0.83610872
H     -1.31669049     4.27293895    -0.49321173
H      0.11324325     4.99733604     1.43817178
H      0.11194548     3.29459290     2.10610575
H      1.30697766     4.09578992    -0.66710899
H      1.97494621     1.68476002     0.10349788
      13
Molecule       2452 -1345.00693342   O=C1CC2CC2O1
O      0.01706027     0.03772093    -0.37437547
C     -0.03948180     1.17318015    -0.00982976
C     -1.28568723     2.04636615     0.18928580
C     -0.75739554     3.34476256     0.75511095
C      0.00631363     3.27251094     2.06562921
C      0.74047005     3.18941325     0.76158916
O      1.08063746     1.89215622     0.31399967
H     -1.77215458     2.18179691    -0.78180675
H     -1.99160372     1.51475833     0.83361177
H     -1.22207482     4.28005161     0.47051839
H      0.09844721     4.19082430     2.63485392
H     -0.06077334     2.36916177     2.66422986
H      1.44703701     3.94010092     0.43283067
      14
Molecule       2453 -1391.16652996   O=C1CC2CN2C1
O      0.01240828     0.34992914     0.85207894
C     -0.01179464     1.35500079     0.19460586
C     -1.26734078     2.10432747    -0.28132857
C     -0.73768299     3.41322527    -0.82150716
C      0.08240710     4.24400910     0.09530436
N      0.75301401     3.39435418    -0.89710245
C      1.21029994     2.11787460    -0.34546848
H     -1.75212319     1.50572564    -1.06197495
H     -1.98209107     2.20380411     0.54014561
H     -1.23983801     3.87654319    -1.66487535
H      0.18414753     5.31157226    -0.07512456
H      0.12704490     3.94961897     1.14412389
H      1.96215941     2.25121732     0.43835724
H      1.67032403     1.51847730    -1.14144238
      14
Molecule       2454 -1396.35791580   O=C1CC2NC2C1
O      0.00967474     0.41908526     0.96349537
C     -0.01362240     1.36793136     0.22705336
C     -1.28776015     2.04668146    -0.31228616
C     -0.80325576     3.33607502    -0.93283174
N     -0.05582811     4.17299104     0.02779107
C      0.68871678     3.35709461    -0.95294853
C      1.22588877     2.08208081    -0.34619844
H     -1.74619227     1.38484091    -1.05801019
H     -2.00828807     2.18506600     0.49796167
H     -1.38266132     3.81854702    -1.71259220
H     -0.07362076     5.14298081    -0.27668899
H      1.23307045     3.85540001    -1.74786195
H      1.96382846     2.24099884     0.44437142
H      1.68248933     1.43312620    -1.10427055
      13
Molecule       2455 -1334.06944338   O=C1CC2OC2C1
O     -0.00190887     0.01980889    -0.26755203
C     -0.01320764     1.18049444     0.03934286
C     -1.27937329     2.02842522     0.27229978
C     -0.76837606     3.31664451     0.86929728
O     -0.01171979     3.11008031     2.06875021
C      0.70692569     3.33621137     0.84961123
C      1.23579368     2.06178228     0.23874079
H     -1.78191387     2.19494381    -0.68882203
H     -1.97823780     1.49299710     0.92088254
H     -1.36427860     4.22467262     0.84143294
H      1.27758518     4.25971161     0.80618073
H      1.96565793     1.54530298     0.86826607
H      1.70792984     2.24122332    -0.73538363
      13
Molecule       2456 -1297.50383911   O=C1NC2CC2N1
O     -0.00269656    -0.01338389     0.13885145
C     -0.02346644     1.18301066    -0.03385204
N     -1.15275905     1.99701386    -0.11769497
C     -0.80439775     3.38261975    -0.00301910
C     -0.01446980     3.83748343     1.21175463
C      0.70280539     3.40131537    -0.05395085
N      1.07709979     2.02477192    -0.19339164
H     -2.00746698     1.62670793     0.26597867
H     -1.40923216     4.08802174    -0.56054847
H     -0.02022499     4.90077268     1.42650521
H      0.02276527     3.18640704     2.07865131
H      1.25070787     4.12137353    -0.65024561
H      1.96440218     1.67601880     0.13205787
      12
Molecule       2457 -1230.76820708   O=C1NC2CC2O1
O      0.02048358    -0.00108491     0.05597049
C     -0.02374350     1.19195191    -0.02918622
N     -1.13728021     2.00519780    -0.12753259
C     -0.80072753     3.39044501    -0.02977144
C     -0.04482080     3.83434103     1.21326770
C      0.70067539     3.35226082    -0.00376360
O      1.09500239     1.99798853    -0.03837129
H     -2.02549803     1.62544178     0.15562054
H     -1.37465200     4.08727000    -0.62878605
H     -0.00410714     4.90026824     1.40997988
H     -0.07187888     3.19693998     2.09047467
H      1.34776754     3.99738053    -0.58277876
      11
Molecule       2458 -1162.77818362   O=C1OC2CC2O1
O      0.00243585     0.01614100     0.03822541
C     -0.01401281     1.20233368     0.01415396
O     -1.14438961     1.96957317     0.02530210
C     -0.79059616     3.33568021     0.01942325
C     -0.03371763     3.83153833     1.22603202
C      0.70415637     3.35600322    -0.00036710
O      1.09498843     2.00002279    -0.00435412
H     -1.45533227     3.95036404    -0.57192168
H     -0.04597268     4.90198542     1.39957183
H     -0.01350896     3.21174069     2.11608285
H      1.33604552     3.98832491    -0.60887738
      17
Molecule       2459 -1689.59685572   CC1=CC2CC2C1
C      0.04224991     1.48106599     0.03841050
C     -0.01463249    -0.01295804    -0.00848592
C     -0.08404688    -0.79200051    -1.09446729
C     -0.03635545    -2.24381851    -0.75865935
C      1.24600259    -2.70917601    -0.09402319
C      0.07493276    -2.29186655     0.75751616
C      0.02039415    -0.85117034     1.26127433
H      0.97550310     1.83340007     0.49687100
H     -0.02637447     1.91865002    -0.96147434
H     -0.77442689     1.89143292     0.64695826
H     -0.12687619    -0.42597355    -2.11505376
H     -0.62483257    -2.95848665    -1.32387833
H      1.47448484    -3.76992868    -0.12494384
H      2.11170776    -2.05698548    -0.15808166
H     -0.43287193    -3.06211541     1.32579882
H      0.87877030    -0.59292067     1.89651972
H     -0.87503896    -0.67089372     1.87332164
      16
Molecule       2460 -1564.02028830   CC1=CC2NC2C1
C      0.04280567     1.47939899     0.03831398
C     -0.02572336    -0.01306439    -0.01581484
C     -0.10974012    -0.78463385    -1.10614488
C     -0.05796532    -2.23103407    -0.75051857
N      1.22907289    -2.61229573    -0.09189920
C      0.04476581    -2.28765765     0.73264321
C      0.03282740    -0.85528442     1.25226949
H      0.99289939     1.81669669     0.47212563
H     -0.04940712     1.92362499    -0.95652680
H     -0.75205850     1.89165982     0.67354208
H     -0.15917662    -0.42103587    -2.12617823
H     -0.58093133    -2.98002397    -1.33581735
H      1.31771005    -3.62738399    -0.12463486
H     -0.41736463    -3.07877808     1.31323016
H      0.92640340    -0.62965900     1.84739412
H     -0.83632313    -0.66577370     1.89743798
      15
Molecule       2461 -1502.04494310   CC1=CC2OC2C1
C      0.03936188     1.48288326     0.03862140
C     -0.02890551    -0.00917065    -0.01674365
C     -0.11076941    -0.78108610    -1.10827366
C     -0.04906899    -2.22508242    -0.74210880
O      1.18821995    -2.59816658    -0.08323278
C      0.05427260    -2.28456803     0.72576449
C      0.03298905    -0.85420301     1.24937669
H      0.98998979     1.81852781     0.47242435
H     -0.05334306     1.92746248    -0.95582324
H     -0.75476724     1.89392352     0.67503355
H     -0.16825631    -0.42226684    -2.12901277
H     -0.49341398    -3.00495601    -1.35284015
H     -0.33570793    -3.10351986     1.32446663
H      0.92218588    -0.62733545     1.85056338
H     -0.83919496    -0.67755404     1.89334171
      14
Molecule       2462 -1395.55595870   CC1=NC2CC2O1
C      0.02420075     1.43975863     0.05760182
C     -0.01085572    -0.04405156    -0.05210042
N     -0.07879147    -0.73499994    -1.12282095
C     -0.03361170    -2.12019827    -0.72002029
C      1.23023602    -2.56496409    -0.00820638
C      0.05293499    -2.09583585     0.79555126
O      0.03248965    -0.72040316     1.13901000
H      0.98303437     1.77238007     0.46830218
H     -0.11666639     1.88039816    -0.92885610
H     -0.75990315     1.78889802     0.73643499
H     -0.61117461    -2.82302231    -1.30779980
H      1.42686032    -3.63126352     0.01737959
H      2.10850663    -1.93145993    -0.07642029
H     -0.47274192    -2.72008534     1.50606837
      13
Molecule       2463 -1280.33706256   NC1=NC2CC2O1
N      0.04961220     1.31106556    -0.17913810
C     -0.05259383    -0.04613278    -0.03802202
N     -1.12757105    -0.73942375     0.01498750
C     -0.69840008    -2.11678827     0.01665551
C      0.06956417    -2.59543281    -1.20317766
C      0.81655884    -2.07847089    -0.00515494
O      1.15002256    -0.69680091    -0.01461790
H      0.88838934     1.71798913     0.20693019
H     -0.79997157     1.80435311     0.04912795
H     -1.28951957    -2.81462563     0.59764885
H      0.12266617    -3.66683005    -1.36570516
H      0.03555869    -1.98798504    -2.10164722
H      1.51123800    -2.67370872     0.57234737
      19
Molecule       2464 -1817.10866236   CC1CC2CC2C1
C      0.01721442     1.55981356     0.01309784
C      0.06995469     0.03353956     0.00750629
C      0.83842137    -0.58496810    -1.18900920
C      1.29283743    -1.96369172    -0.70710548
C      2.55767852    -2.03106163     0.11043451
C      1.22347400    -1.97164796     0.80979177
C      0.72631760    -0.59782499     1.26261850
H      1.02622239     1.98671024     0.06147397
H     -0.46374057     1.94722913    -0.89168683
H     -0.54448829     1.93797029     0.87421997
H     -0.95815948    -0.35025603    -0.04151834
H      0.20664559    -0.65179803    -2.08003438
H      1.69723407     0.04378399    -1.45973897
H      1.00837154    -2.83796881    -1.28192457
H      3.09952941    -2.97125045     0.13028000
H      3.19505697    -1.15098653     0.14419686
H      0.88815235    -2.85175557     1.34707018
H      1.55653978     0.02764707     1.61715897
H      0.01589652    -0.67367414     2.09152244
      17
Molecule       2465 -1629.44819059   CC1CC2CC2O1
C      0.15188566     1.54371849     0.06924362
C      0.07981337     0.02970641    -0.01375166
C      0.77536145    -0.61092113    -1.23805406
C      1.29738042    -1.93677657    -0.68697124
C      2.55168467    -1.88992516     0.16613496
C      1.19398888    -1.81622962     0.80829111
O      0.73849459    -0.52989576     1.13567887
H      1.19376990     1.87885579     0.05671342
H     -0.37125387     1.99740904    -0.77859290
H     -0.31339643     1.90278592     0.99145164
H     -0.97557742    -0.28925723     0.00166299
H      0.07427699    -0.75938946    -2.06394462
H      1.58687408     0.02926869    -1.60358530
H      1.04986105    -2.85831017    -1.19981367
H      3.12085650    -2.80785322     0.27333944
H      3.14233192    -0.97944698     0.16075720
H      0.82790573    -2.60916888     1.45337494
      17
Molecule       2466 -1634.61384854   CC1CC2OC2C1
C      0.58358393     1.44269094     0.03853199
C     -0.08472798     0.06248137     0.00094134
C      0.37747484    -0.78832031    -1.22081029
C      1.43509678    -1.72439127    -0.67450844
O      2.44278552    -1.06597653     0.10893732
C      1.36894231    -1.73228107     0.79131122
C      0.26595700    -0.80162033     1.25014921
H      1.67064518     1.34325234     0.08705596
H      0.33023653     2.02409852    -0.85491767
H      0.25050788     2.01458858     0.91172467
H     -1.16797013     0.21146491    -0.04714507
H     -0.44652247    -1.38911519    -1.62508712
H      0.75372447    -0.16303037    -2.03731949
H      1.78426620    -2.57451809    -1.25613502
H      1.66471386    -2.58877627     1.39285877
H      0.56682565    -0.18532053     2.10390045
H     -0.59081536    -1.40632365     1.57208232
      15
Molecule       2467 -1442.38259780   CC1OC2CC2O1
C      0.19114756     1.53580012     0.02108998
C      0.09159602     0.02963426     0.00879330
O      0.78396144    -0.50935917    -1.11376220
C      1.21711218    -1.78955444    -0.71857885
C      2.51047453    -1.83025192     0.06520623
C      1.17500489    -1.79901424     0.77534462
O      0.71987005    -0.52372332     1.16162682
H      1.24093562     1.83636595     0.05277913
H     -0.27398356     1.94624883    -0.87866037
H     -0.32442323     1.93510954     0.89807650
H     -0.96056969    -0.30628699    -0.02297499
H      0.89857500    -2.60767016    -1.35523366
H      3.06422960    -2.76398954     0.07488525
H      3.10449102    -0.92418238     0.08770883
H      0.82136785    -2.62496385     1.38267865
      16
Molecule       2468 -1502.54318562   CN1CC2OC2C1
C      0.65476870     1.36108632     0.02821049
N     -0.01450249     0.06420694     0.00373760
C      0.30311264    -0.74989348    -1.18122130
C      1.25661042    -1.83050108    -0.70355429
O      2.35216695    -1.31013073     0.06165112
C      1.21668754    -1.83753488     0.76100762
C      0.23830053    -0.76131249     1.19637127
H      1.75375802     1.29325452     0.05784541
H      0.36552131     1.93502418    -0.85803887
H      0.31751619     1.92656879     0.90285162
H     -0.59981162    -1.22845543    -1.59004876
H      0.73232100    -0.12580042    -1.97107209
H      1.46625152    -2.71214988    -1.30429666
H      1.39352165    -2.72496363     1.36378901
H      0.62367999    -0.14494189     2.01438483
H     -0.68542934    -1.24354011     1.55079076
      17
Molecule       2469 -1633.48056644   OC1CC2CC2C1
O     -0.58725018     1.14741194     0.78007182
C     -0.03766180     0.04288237     0.05845328
C      0.86795761    -0.85437879     0.93936221
C     -0.04736745    -1.91812069     1.52746234
C     -1.34372752    -1.46527144     2.15643927
C     -1.32830369    -1.92767450     0.71943502
C     -1.21156046    -0.86475171    -0.36448695
H      0.14639869     1.65956674     1.13519154
H      0.51039809     0.41939127    -0.81656119
H      1.63232825    -1.33192995     0.31378106
H      1.39802768    -0.25901115     1.69360188
H      0.40085267    -2.84109071     1.87899773
H     -1.79449127    -2.13374341     2.88261524
H     -1.48468849    -0.40971739     2.35624578
H     -1.82648621    -2.85857477     0.47168207
H     -2.11609629    -0.26406026    -0.50016920
H     -0.98193407    -1.34148886    -1.32430556
      16
Molecule       2470 -1506.17270039   OC1CC2CN2C1
O     -0.51091922     1.21854120    -0.81678970
C     -0.04120036     0.08205260    -0.08957102
C     -1.24844256    -0.83173641     0.19156749
C     -1.21970024    -1.86370686    -0.92655547
C     -1.05340221    -1.37330537    -2.31873607
N      0.11200115    -1.88043988    -1.56953172
C      0.90400820    -0.82536464    -0.91544662
H      0.25494793     1.74466180    -1.06864884
H      0.43915920     0.41408983     0.84120774
H     -1.12759063    -1.32975413     1.15916337
H     -2.17028686    -0.24530416     0.22765438
H     -1.67877046    -2.83117987    -0.74322011
H     -1.35209636    -2.00643760    -3.14973941
H     -1.13677867    -0.30501722    -2.48926015
H      1.47560048    -0.25375704    -1.65589686
H      1.62246418    -1.31819132    -0.24944611
      16
Molecule       2471 -1513.86659399   OC1CC2NC2C1
O     -0.46367625     1.17264775     0.85306322
C     -0.00604309     0.09829187     0.05376004
C      0.92771048    -0.85769033     0.84832091
C     -0.01817611    -1.88491031     1.44178691
N     -1.22917148    -1.26397259     2.03584659
C     -1.29042476    -1.85700807     0.67586997
C     -1.17523523    -0.81156964    -0.41769018
H     -0.92116239     0.75130466     1.59763594
H      0.51339814     0.55516619    -0.79242989
H      1.63675631    -1.36225980     0.18071170
H      1.49763054    -0.29816788     1.59505755
H      0.36271192    -2.79774516     1.88803959
H     -1.64836620    -1.89924693     2.70901823
H     -1.89208303    -2.74829472     0.53061109
H     -2.08332991    -0.21963298    -0.56074616
H     -0.93312953    -1.30589822    -1.36640652
      15
Molecule       2472 -1446.46768445   OC1CC2OC2C1
O     -0.54004891     1.24799843     0.72897359
C     -0.02858267     0.10397130     0.06149614
C      0.86031778    -0.78753273     0.97619912
C     -0.06923641    -1.85847615     1.51016270
O     -1.27980165    -1.34073256     2.07068282
C     -1.31490648    -1.84993752     0.73260996
C     -1.23853186    -0.77608582    -0.33360515
H      0.20559531     1.76102938     1.05597672
H      0.53391967     0.41445626    -0.83076593
H      1.66521710    -1.25961119     0.39925836
H      1.32733282    -0.19716975     1.77223777
H      0.32657016    -2.75091833     1.99007611
H     -1.92723704    -2.73675547     0.58569758
H     -2.14133473    -0.16259667    -0.39148657
H     -1.08155484    -1.24551935    -1.31155709
      14
Molecule       2473 -1387.20443518   N=C1OC2CC1C2
N     -0.07059237     1.22323900    -0.02129462
C     -0.06539894    -0.03528114    -0.00680182
O      1.04170103    -0.86458503    -0.02617895
C      0.41860109    -2.18398437     0.00548890
C     -0.71189245    -2.03834081    -1.03766147
C     -1.21826234    -1.00733045     0.03471665
C     -0.65578958    -2.01346233     1.10275698
H      0.88475512     1.58554967    -0.05054670
H      1.19088727    -2.94942427    -0.00585690
H     -0.43818059    -1.66422644    -2.02603846
H     -1.35329794    -2.91805818    -1.10916198
H     -2.22040468    -0.59021386     0.05613601
H     -1.29203340    -2.89089113     1.22816969
H     -0.33091033    -1.61665829     2.06648349
      15
Molecule       2474 -1512.22942178   O=C1CC2CC1C2
O      0.01994505     0.05276696    -0.03172778
C      0.01726275     1.25365557    -0.00198898
C     -1.19427430     2.21573131     0.01594328
C     -0.40552873     3.53893579     0.05262017
C      0.70074163     3.28426861    -1.01254023
C      1.19260839     2.22040449     0.02779818
C      0.69025747     3.23151815     1.11468592
H     -1.81376964     2.08874275    -0.87734119
H     -1.82243850     2.04476542     0.89574025
H     -0.97774473     4.46561693     0.07278273
H      0.39992737     2.93636938    -2.00501989
H      1.40417350     4.11502843    -1.10058988
H      2.19073620     1.78835527     0.02200478
H      1.39257737     4.05672758     1.25072466
H      0.37976808     2.83493256     2.08569382
      13
Molecule       2475 -1319.06443695   O=C1CC2CC1O2
O      0.02646223     0.05124851    -0.02956505
C      0.01012745     1.24863857    -0.00156952
C     -1.18683711     2.23024177     0.02372862
C     -0.33434731     3.51260767     0.02239305
C      0.73845254     3.26792225    -1.06449146
C      1.17585113     2.25399971     0.02158848
O      0.67723385     3.18559897     1.03673533
H     -1.84218377     2.09821047    -0.84166325
H     -1.77458588     2.12413199     0.93851363
H     -0.82159581     4.47423912     0.17522416
H      0.43135370     2.90349437    -2.04845641
H      1.44465159     4.09496878    -1.14241854
H      2.18960581     1.88980574     0.17097903
      14
Molecule       2476 -1377.34061383   O=C1CN2CC1C2
O      0.03211709     0.05030068    -0.04287065
C      0.02778117     1.24967868    -0.00292142
C     -1.16867155     2.23411922     0.03354315
N     -0.46130505     3.54536803     0.07500381
C      0.61927321     3.29855259    -0.96397214
C      1.18773060     2.23879550     0.02640908
C      0.62562604     3.23023096     1.08856583
H     -1.79953385     2.15147603    -0.85586358
H     -1.79404846     2.09238420     0.91936291
H      0.25957071     2.97482703    -1.94459437
H      1.25392933     4.18156331    -1.06523743
H      2.19773426     1.83394770     0.00980717
H      1.26107822     4.10468364     1.24439923
H      0.27192729     2.84193819     2.04769560
      14
Molecule       2477 -1398.13063005   O=C1NC2CC1C2
O     -0.00289227     0.03440947     0.06667252
C      0.02092164     1.23503704    -0.02489959
N     -1.06145811     2.11598381    -0.12586887
C     -0.41760260     3.44268747     0.02324168
C      0.72096423     3.29896518    -1.01979368
C      1.20390919     2.21808319     0.00241792
C      0.66743736     3.19489159     1.11447212
H     -1.91358291     1.89256824     0.36824299
H     -1.12035596     4.27358525     0.03616089
H      0.43908808     2.97405796    -2.02305252
H      1.38497570     4.16485612    -1.05411971
H      2.19909653     1.78195620     0.00713178
H      1.33046819     4.04699325     1.28176358
H      0.34275742     2.76370437     2.06498132
      13
Molecule       2478 -1336.15842240   O=C1OC2CC1C2
O     -0.01583032     0.05650968    -0.03728223
C      0.04901250     1.24698801    -0.00554926
O     -1.04381413     2.08635786     0.00767836
C     -0.40960166     3.40163767     0.04729010
C      0.69964500     3.26472030    -1.01940705
C      1.22208294     2.21951706     0.02941951
C      0.68238756     3.20851222     1.12305794
H     -1.17638626     4.17190238     0.06132246
H      0.40445172     2.90571243    -2.00723784
H      1.34458998     4.14195016    -1.09310985
H      2.21888062     1.78867031     0.02614578
H      1.32568927     4.08040129     1.25302368
H      0.37148477     2.79833173     2.08582857
      17
Molecule       2479 -1669.40736607   CC1=CC2CC1C2
C     -0.04624902     1.45767608     0.04740914
C     -0.00820455    -0.02989728    -0.00621942
C     -0.04494396    -0.88936695    -1.03073255
C      0.03336960    -2.26615634    -0.35392355
C     -0.97100758    -2.05296093     0.83053764
C      0.09018652    -0.96557545     1.21674837
C      1.15699488    -1.99384217     0.70459992
H      0.85223032     1.86577071     0.52881819
H     -0.11897674     1.89119610    -0.95435897
H     -0.90119297     1.81708867     0.63513546
H     -0.11321530    -0.69493650    -2.09224633
H      0.02122366    -3.15927729    -0.97836619
H     -1.97780055    -1.70903658     0.58094913
H     -1.00703397    -2.89333370     1.53186620
H      0.13646953    -0.51638065     2.20970255
H      1.32187473    -2.82863415     1.39403652
H      2.10677523    -1.59555842     0.33922403
      15
Molecule       2480 -1477.41268640   CC1=CC2CC1O2
C     -0.04347068     1.45718960     0.04735849
C     -0.01180813    -0.02841813    -0.01586275
C     -0.05768268    -0.90132029    -1.02704745
C      0.02843885    -2.24583362    -0.28329579
C     -1.00951586    -2.04100892     0.86116506
C      0.09671150    -0.99458767     1.19029044
O      1.07770354    -1.97034077     0.70867127
H      0.86479371     1.85445251     0.51831002
H     -0.12960287     1.89919193    -0.94913851
H     -0.88825598     1.81493087     0.65007235
H     -0.13427671    -0.74253785    -2.09282724
H      0.15644321    -3.17608107    -0.83495951
H     -2.01172144    -1.68993122     0.60578142
H     -1.02869799    -2.87066778     1.57212014
H      0.29394941    -0.60176774     2.18791333
      19
Molecule       2481 -1812.26115171   CC1CC2CC1C2
C     -0.12874905     1.52365675     0.00483554
C      0.06315409     0.00854959     0.04168258
C      0.99133165    -0.57392738    -1.08312589
C      2.01070720    -1.33007285    -0.20768213
C      1.09001381    -2.01120758     0.84741562
C      0.82883162    -0.53703850     1.27142239
C      2.31986261    -0.28308978     0.89998137
H      0.82596835     2.05728460     0.06285412
H     -0.62064450     1.83386190    -0.92367105
H     -0.75150427     1.86485106     0.83951467
H     -0.92556469    -0.46329444    -0.00508085
H      0.45684127    -1.23473204    -1.77218294
H      1.46336904     0.21670390    -1.67596201
H      2.80332997    -1.87676082    -0.72021400
H      0.24034335    -2.60151336     0.48892923
H      1.65155134    -2.57536224     1.59601344
H      0.42825829    -0.28240720     2.25416210
H      3.00704537    -0.66453851     1.65901309
H      2.62557375     0.72151732     0.59380973
      17
Molecule       2482 -1623.91418458   CC1CC2CC1O2
C     -0.05418680     1.51391208     0.02866043
C      0.03320931    -0.00964506     0.03055121
C      0.98254264    -0.60636161    -1.06611847
C      1.97587531    -1.30638080    -0.11714857
C      1.06480688    -2.05137630     0.88355736
C      0.79815586    -0.57721248     1.25272822
O      2.19073547    -0.28344465     0.90866454
H      0.94192394     1.94670921     0.16117269
H     -0.46541416     1.88708994    -0.91509013
H     -0.69650482     1.87731714     0.83877279
H     -0.97082863    -0.44334676    -0.03078057
H      0.48342802    -1.29908878    -1.74921730
H      1.47442560     0.17141302    -1.65583010
H      2.89535804    -1.72709569    -0.52432331
H      0.24333949    -2.66618312     0.50520514
H      1.63756048    -2.57080906     1.65223858
H      0.50761962    -0.24632473     2.25071396
      17
Molecule       2483 -1623.22266915   CC1OC2CC1C2
C     -0.09766114     1.51032024    -0.03272528
C      0.07027431     0.00356082     0.07335870
O      0.91887043    -0.50596803    -0.99172730
C      1.91054374    -1.24272290    -0.25807776
C      1.08195389    -2.01186221     0.80052265
C      0.83209739    -0.54971818     1.29324300
C      2.31325901    -0.27245146     0.87816915
H      0.84889632     2.03842982     0.10954365
H     -0.48506915     1.77324145    -1.02158942
H     -0.81157995     1.86709267     0.71770327
H     -0.91675557    -0.47276615    -0.01078590
H      2.61124963    -1.70662734    -0.95060300
H      0.22694571    -2.59029891     0.44142885
H      1.69069725    -2.59769652     1.49131496
H      0.43722444    -0.31599048     2.28149872
H      3.02762793    -0.70232080     1.58229233
H      2.60911789     0.73941069     0.59517081
      17
Molecule       2484 -1626.32758600   OC1CC2CC1C2
O     -0.05957261     1.39986299    -0.02377637
C     -0.02729204    -0.01826900     0.01688225
C      0.48656671    -0.61543328     1.37319682
C     -0.79961861    -1.33549260     1.82264138
C     -1.23922617    -2.03032931     0.49945012
C     -1.46319497    -0.56161811     0.03849994
C     -1.89335620    -0.27435188     1.50621439
H      0.84506856     1.72064523     0.04093279
H      0.53599841    -0.40978006    -0.84238166
H      1.33125321    -1.29965171     1.24595877
H      0.78529036     0.18512348     2.05715816
H     -0.77019008    -1.86887973     2.77346453
H     -0.50207983    -2.63810926    -0.03602859
H     -2.17728902    -2.58103805     0.59887786
H     -2.08948334    -0.30458350    -0.81553546
H     -2.90153894    -0.63586049     1.72097894
H     -1.75870328     0.74145285     1.88327576
      15
Molecule       2485 -1438.74304288   OC1CC2CC1O2
O      0.05607972     1.36025677    -0.04589189
C      0.03161556    -0.04829526    -0.03393080
C      0.51596476    -0.68115551     1.31756948
C     -0.83641247    -1.28034335     1.74375803
C     -1.29517896    -2.04708151     0.48272044
C     -1.41584611    -0.58702983     0.01021546
O     -1.78021846    -0.20987361     1.38298542
H     -0.54649184     1.63201527     0.65964506
H      0.59980438    -0.38148343    -0.90543783
H      1.29844826    -1.43513996     1.19825967
H      0.87203549     0.09389596     1.99958820
H     -0.96485967    -1.65476671     2.75877152
H     -0.58878401    -2.71444855    -0.01793748
H     -2.27058340    -2.51702834     0.61155204
H     -2.11443435    -0.23838162    -0.74991786
      17
Molecule       2486 -1657.48343114   CC12CC3C(C1)C23
C     -0.04229858     1.55973302     0.01613257
C     -0.07438153     0.05475757     0.00630609
C      0.39211561    -0.75671805    -1.24008134
C     -0.55095999    -1.85369793    -0.75725802
C     -0.48749239    -1.86497452     0.77848077
C      0.49307578    -0.77476688     1.19772694
C     -1.36736101    -0.87700009     0.05287502
H      0.99082946     1.92639025    -0.02379060
H     -0.57582494     1.97716728    -0.84504857
H     -0.50278959     1.96404881     0.92443411
H      0.03179518    -0.30258866    -2.16861107
H      1.46438380    -0.97203203    -1.32878249
H     -0.90855547    -2.71756275    -1.30294178
H     -0.79939261    -2.73693416     1.33911668
H      1.56886163    -0.99079725     1.19424129
H      0.21111007    -0.33458672     2.15947663
H     -2.42827458    -0.67714048     0.09818680
      16
Molecule       2487 -1540.42530475   CC12CC3C(C1)N23
C     -0.07294137     1.53684070     0.02171653
C     -0.02532482     0.03709910     0.00763678
C      0.39301070    -0.76221168    -1.24886517
C     -0.58155142    -1.79949187    -0.72878946
C     -0.51178703    -1.81127841     0.76370993
C      0.50774414    -0.78156040     1.20694132
N     -1.36620077    -0.79090311     0.06378101
H      0.94037172     1.95339497    -0.02198186
H     -0.63559761     1.91809174    -0.83634125
H     -0.55346123     1.90403067     0.93411504
H      0.01491168    -0.29035380    -2.16024195
H      1.44976383    -1.02232270    -1.37588870
H     -1.08509260    -2.58232345    -1.28512502
H     -0.96181056    -2.60316522     1.35216734
H      1.57155210    -1.04283029     1.23078758
H      0.21659367    -0.32438247     2.15690893
      15
Molecule       2488 -1466.31894650   CC12CC3C(O1)C23
C     -0.00488943     1.54765874     0.07544814
C     -0.11138894     0.06054806    -0.04335943
C      0.36281265    -0.75569954    -1.28116800
C     -0.53203395    -1.86630245    -0.73705089
C     -0.43702073    -1.71212554     0.79076117
O      0.49486538    -0.67199865     1.07198729
C     -1.39486947    -0.86724787     0.03100472
H      1.04879882     1.84754789     0.08462707
H     -0.49498738     2.03767090    -0.77122321
H     -0.46848440     1.89828079     1.00185960
H     -0.03344805    -0.34201551    -2.21244798
H      1.44137845    -0.92700283    -1.36128930
H     -0.84292121    -2.78657619    -1.21450052
H     -0.57255416    -2.51004816     1.50854418
H     -2.46005339    -0.69052096     0.08661542
      16
Molecule       2489 -1531.47325467   CC12CC3C1N3C2
C     -0.02846789     1.57011235     0.04431898
C      0.03065063     0.06676210     0.05866163
C     -1.25614088    -0.80244070     0.18462300
C     -0.34481027    -1.88027641     0.76328380
C      0.69292888    -0.89356405     1.13818036
N      0.98130646    -1.86382857     0.04597482
C      0.84929618    -0.75607421    -0.95529790
H      0.97515796     2.00943250     0.03672055
H     -0.55504471     1.92839889    -0.84843541
H     -0.55910047     1.95973645     0.91981603
H     -1.93145425    -0.41474185     0.95278647
H     -1.81829576    -1.01050257    -0.73311810
H     -0.60986589    -2.81256205     1.24405929
H      1.31276363    -0.75323086     2.01431485
H      0.37607818    -1.03166861    -1.90634161
H      1.84501199    -0.34351876    -1.14282625
      15
Molecule       2490 -1471.02526752   OC12CC3C(C1)C23
O     -0.08573374     1.43355946     0.02118017
C     -0.04272960     0.04851398     0.00694263
C      0.41221062    -0.75239043    -1.24952054
C     -0.55303722    -1.82978465    -0.75775316
C     -0.48691577    -1.84343844     0.77914434
C      0.51799880    -0.77432888     1.20510005
C     -1.35065993    -0.83962009     0.05528551
H      0.81833226     1.76653074    -0.01323823
H      0.04417699    -0.27658789    -2.16268868
H      1.47840775    -0.99149229    -1.34877181
H     -0.92868377    -2.68369887    -1.30592349
H     -0.81475268    -2.70719438     1.34236715
H      1.58858851    -1.01440500     1.20792942
H      0.23031369    -0.31517506     2.15490509
H     -2.40306747    -0.60435540     0.10266409
      14
Molecule       2491 -1344.47794294   OC12CC3C1N3C2
O     -0.07897961     1.44376594    -0.00245905
C     -0.02911624     0.06128514     0.00895816
C      0.51125469    -0.76424957    -1.19573997
C     -0.45824855    -1.84368489    -0.72244256
C     -1.30208724    -0.87380165     0.01177522
N     -0.50498642    -1.86232486     0.78784319
C      0.43590866    -0.77410704     1.21847156
H      0.79208018     1.78429839    -0.23471265
H      0.17995532    -0.33473810    -2.14474333
H      1.58461309    -0.98410593    -1.22814124
H     -0.73919475    -2.76468206    -1.21561558
H     -2.36713732    -0.71625582     0.11192911
H      1.49175254    -1.06269741     1.29204207
H      0.08384999    -0.36988208     2.17071806
      11
Molecule       2492 -1222.75177361   C#CC(C#C)C#C
C     -0.00518447    -1.22702236     0.03729236
C      0.01096405    -0.02872472    -0.01288543
C      0.01835077     1.44300645    -0.05321938
C      1.38956546     1.97777432    -0.01584384
C      2.50239596     2.42269167     0.03266413
C     -0.72997060     1.95557518    -1.21291588
C     -1.35308658     2.38216484    -2.14481957
H     -0.01539232    -2.28843553     0.07396117
H     -0.49735440     1.79861398     0.85329843
H      3.48938201     2.81332995     0.06883250
H     -1.89989603     2.75633446    -2.97490628
      10
Molecule       2493 -1138.51929506   C#CC(C#C)C#N
C     -0.01891949    -1.22637431     0.02068155
C      0.00300104    -0.02837030    -0.01382550
C      0.02192714     1.44049581    -0.03439073
C      1.38640624     1.98477871    -0.01691180
C      2.49672932     2.43533481     0.01578180
C     -0.73854226     1.96136919    -1.19243725
N     -1.34514841     2.37698216    -2.08178527
H     -0.03546782    -2.28857536     0.04373672
H     -0.50221067     1.80196888     0.86401278
H      3.48232314     2.83174579     0.03902955
      11
Molecule       2494 -1202.36775602   O=CC(C#C)C#C
O     -0.02931885     0.01488120     0.00163823
C      0.01048059     1.21045570     0.00788504
C      1.33809933     2.01941332    -0.00016174
C      1.37477768     2.83280506    -1.21555505
C      1.34846511     3.46950855    -2.23342358
C      1.39764579     2.81945484     1.22317266
C      1.39046655     3.44506551     2.24820870
H     -0.89453984     1.85073184     0.01986241
H      2.14802830     1.28007501    -0.01180206
H      1.34803906     4.04133411    -3.12871095
H      1.40675618     4.00674729     3.14974993
      10
Molecule       2495 -1117.34524305   O=CC(C#C)C#N
O     -0.02272058    -0.00133592    -0.04236057
C     -0.00461459     1.19158673     0.00603671
C      1.32421041     2.01088536     0.01715127
C      1.37106259     2.83381862    -1.18765559
C      1.34963660     3.47620566    -2.20116127
C      1.37891572     2.81573569     1.24367934
N      1.38491036     3.42460113     2.22509518
H     -0.91466650     1.82175694     0.02540971
H      2.14119497     1.28043223     0.02854346
H      1.35402249     4.05363632    -3.09335406
       9
Molecule       2496 -1029.96643202   O=CC(C#N)C#N
O     -0.01236462    -0.01215280     0.00161322
C     -0.01921406     1.17930120     0.00795216
C      1.31122284     2.01116778     0.00001979
C      1.35456091     2.83637061    -1.21015055
N      1.34568088     3.45258220    -2.18640965
C      1.37710807     2.82322543     1.21805041
N      1.38643363     3.42884449     2.20091257
H     -0.93571341     1.79829431     0.01952373
H      2.13454570     1.28964468    -0.01151795
      11
Molecule       2497 -1178.53620141   O=CC(C=O)C#C
O     -0.01817442     0.00771741    -0.32555743
C      0.02452919     1.14718940     0.03893776
C      1.33165389     1.97617888     0.06431228
C      1.39159535     2.82234173    -1.23052353
O      2.00237142     2.48407360    -2.20297494
C      1.36516495     2.83548938     1.23483138
C      1.34396256     3.57197188     2.18431985
H     -0.87197931     1.70256188     0.38367614
H      2.16367487     1.26815059     0.02601393
H      0.81458132     3.76873893    -1.18159792
H      1.34789037     4.21143684     3.03288539
      12
Molecule       2499 -1172.58176406   N=CN(C=N)C=O
N      0.00098117     1.27057600     0.00854950
C     -0.05913033     0.00602199     0.00263994
N     -1.27112535    -0.70433359     0.01039339
C     -1.18742951    -2.11032028     0.00239140
N     -2.18469753    -2.88512216     0.00668239
C     -2.49012805     0.02903631     0.02581061
O     -3.58430209    -0.45565732     0.03410964
H      0.96865427     1.58360756     0.00107429
H      0.80441986    -0.66792492    -0.00890908
H     -0.13795429    -2.43082665    -0.00813968
H     -1.86434350    -3.85280501    -0.00104492
H     -2.27541189     1.10658405     0.02906286
      11
Molecule       2500 -1119.77684224   N=CN(C=O)C=O
N     -0.01202558     1.30524644     0.00911407
C     -0.03513315     0.04074279     0.00263698
N     -1.23370743    -0.69523634     0.01011456
C     -2.48057446     0.00101938     0.02564617
O     -3.55182337    -0.52950553     0.03310294
C     -1.13216374    -2.10341474     0.00168229
O     -2.04137991    -2.87849675     0.00612075
H      0.94531183     1.64947183     0.00188762
H      0.84296439    -0.61391987    -0.00911895
H     -2.30608559     1.08583623     0.02972253
H     -0.06784505    -2.41292121    -0.01003690
      10
Molecule       2501 -1065.50480328   O=CN(C=O)C=O
O     -0.21942429    -0.04770596     0.00330467
C     -0.11570399     1.14136050     0.00838640
N      1.13004211     1.84671312     0.00125699
C      1.09868067     3.25343119     0.00905697
O      0.09600825     3.91345673     0.02142953
C      2.39704248     1.21333423    -0.01337815
O      2.59141642     0.03578106    -0.02246021
H     -0.95035056     1.85705148     0.01872841
H      2.11425148     3.68831351     0.00263340
H      3.20660291     1.96888667    -0.01654682
      14
Molecule       2502 -1350.19831926   CNC(=NC)C#N
C     -0.00669178     1.43614633     0.04900692
N     -0.05440740    -0.01359477     0.07057486
C     -1.26034025    -0.66487641     0.01511329
N     -2.37253184    -0.04822607     0.08958559
C     -3.62611382    -0.76857895     0.11106260
C     -1.12358075    -2.11467861    -0.10283355
N     -1.03479237    -3.26247886    -0.21112414
H      1.03319587     1.75194930     0.15059790
H     -0.42601359     1.85268919    -0.87585801
H     -0.58712962     1.83602192     0.88380425
H      0.74880840    -0.51969949    -0.26336813
H     -4.26443980    -0.40212982    -0.70106389
H     -3.53119614    -1.85908218     0.01377957
H     -4.15310544    -0.55099275     1.04774140
      15
Molecule       2503 -1513.34764365   CCC(C#C)C#C
C     -0.05972487     1.54820234     0.04530555
C     -0.01141974     0.02149839    -0.00215672
C      0.75922083    -0.52589646    -1.23963484
C      2.16275183    -0.09799339    -1.24127547
C      3.30651447     0.26877806    -1.22779417
C      0.65077777    -1.98616934    -1.31954458
C      0.53335035    -3.18048999    -1.36567649
H      0.94702104     1.97331308     0.08557956
H     -0.56310719     1.95748810    -0.83779973
H     -0.60832891     1.88792473     0.92855662
H      0.46367610    -0.37750996     0.89950596
H     -1.02378533    -0.39336040    -0.04043140
H      0.27925075    -0.10271840    -2.13512813
H      4.32098414     0.58275208    -1.22498101
H      0.44063855    -4.23715368    -1.41514418
      14
Molecule       2504 -1430.68582130   CCC(C#C)C#N
C     -0.04381918     1.55560125    -0.02328283
C     -0.00916187     0.02796426     0.00472599
C      0.76266975    -0.54220657     1.23061328
C      0.68125303    -2.00181614     1.29506587
C      0.58333864    -3.19745741     1.32884732
C      2.16703141    -0.09703447     1.22136226
N      3.25946873     0.27769368     1.20137979
H      0.96454225     1.97655341    -0.07585852
H     -0.60141185     1.90690644    -0.89575944
H     -0.53261078     1.95932414     0.87009029
H     -1.02256101    -0.38203897     0.05243884
H      0.45309580    -0.36733828    -0.90473304
H      0.30681375    -0.12436548     2.13967638
H      0.50749632    -4.25636128     1.36659374
      13
Molecule       2505 -1345.70409644   CCC(C#N)C#N
C     -0.04908832     1.55006507     0.04009764
C     -0.00705233     0.02299971     0.00637573
C      0.74760949    -0.52589942    -1.24038565
C      2.15147559    -0.08924740    -1.26051967
N      3.24216627     0.28923086    -1.26090846
C      0.66053254    -1.99099779    -1.30900352
N      0.55103178    -3.13949219    -1.34779049
H      0.95727240     1.97701928     0.07632887
H     -0.55909043     1.95464525    -0.84058309
H     -0.59163993     1.89027550     0.92585886
H      0.47731357    -0.37421108     0.90300998
H     -1.01843662    -0.39309123    -0.02493027
H      0.26768166    -0.12433179    -2.14308015
      13
Molecule       2506 -1300.18895213   CNC(C#C)C#N
C      0.12584065     1.08847129    -0.71833104
N     -0.26262410     0.40379162     0.51322746
C     -1.47836398    -0.40024281     0.37320551
C     -1.38456684    -1.52429271    -0.57693463
C     -1.25316670    -2.41655351    -1.37033458
C     -1.88944377    -0.89256894     1.70348947
N     -2.20836160    -1.27961608     2.74319252
H      1.05215781     1.63729850    -0.53284968
H      0.27804478     0.41899055    -1.57841377
H     -0.64721907     1.81764302    -0.98461194
H      0.49082044    -0.19673193     0.83286619
H     -2.27116126     0.27869999     0.02757827
H     -1.15077117    -3.21362992    -2.06554154
      12
Molecule       2507 -1214.93802570   CNC(C#N)C#N
C      0.11376144     1.46553763     0.08136531
N     -0.14716660     0.04244011    -0.13765284
C      0.63396598    -0.54097024    -1.21645263
C      2.10656426    -0.49985766    -1.00052151
N      3.23480718    -0.40267288    -0.77221219
C      0.20330296    -1.92821343    -1.46400391
N     -0.14217108    -3.01269124    -1.65315509
H      1.16498280     1.70066288     0.30506698
H     -0.18409761     2.02751852    -0.81010843
H     -0.50626572     1.80450320     0.91382471
H      0.00112823    -0.48754299     0.71483610
H      0.42894609     0.03563329    -2.12905963
      13
Molecule       2508 -1315.43492219   COC(C#C)C#C
C     -0.15953940     1.36832909    -0.09286493
O      0.17792406     0.00532261     0.08509648
C      0.70382413    -0.59932525    -1.08696149
C      1.25193816    -1.90827698    -0.72331868
C      1.72484108    -2.97512690    -0.44465087
C     -0.30088243    -0.72242793    -2.15869810
C     -1.12406485    -0.79371635    -3.03040521
H      0.71603730     1.96293846    -0.39651398
H     -0.95056783     1.49923997    -0.84280978
H     -0.51643789     1.72820536     0.87394325
H      1.53105627     0.02343116    -1.47436481
H      2.13484206    -3.92205387    -0.19284555
H     -1.85095990    -0.87107395    -3.80124096
      12
Molecule       2509 -1231.40387417   COC(C#C)C#N
C     -0.14904857     1.38120388    -0.08702838
O      0.18124880     0.01059157     0.08730909
C      0.72833328    -0.58621198    -1.06550116
C      1.25338575    -1.90724607    -0.72668205
C      1.70733842    -2.98628728    -0.46708188
C     -0.27883947    -0.68973192    -2.15679374
N     -1.06746768    -0.72620038    -2.99972302
H      0.73436484     1.97055702    -0.37320768
H     -0.93057025     1.51734279    -0.84574125
H     -0.51839567     1.73182607     0.87758134
H      1.55234925     0.03409340    -1.46108585
H      2.10104387    -3.94487972    -0.23187011
      11
Molecule       2510 -1144.58919415   COC(C#N)C#N
C      0.10870424     1.37511035     0.06378094
O     -0.15796692    -0.01218767    -0.12205689
C      0.57061823    -0.58485424    -1.17170708
C      2.02495280    -0.66130080    -0.87897994
N      3.15420552    -0.66389148    -0.63940123
C      0.03036378    -1.93090887    -1.43081433
N     -0.39613976    -2.97624530    -1.66671478
H      1.15455841     1.54892599     0.34518859
H     -0.12324243     1.94675530    -0.84558349
H     -0.54437495     1.70080380     0.87356946
H      0.46106271     0.00199859    -2.10047465
      13
Molecule       2511 -1325.91119277   OCC(C#C)C#C
O      0.08349576     1.39116439    -0.01348013
C      0.05159661    -0.01245993     0.03546897
C     -1.41076559    -0.55905209     0.01354592
C     -2.08989297    -0.08965691    -1.19814226
C     -2.59059194     0.34783396    -2.19948345
C     -1.42157580    -2.01685653     0.13174771
C     -1.38015840    -3.21187040     0.24246200
H     -0.34274460     1.66010901    -0.83649204
H      0.60829923    -0.47722012    -0.79026025
H      0.51871070    -0.31209896     0.97692021
H     -1.92048241    -0.12347894     0.88405539
H     -3.06261032     0.70892233    -3.08002404
H     -1.36039574    -4.26933070     0.33901778
      12
Molecule       2512 -1242.45745347   OCC(C#C)C#N
O      0.08477774     1.40408030    -0.01682499
C      0.05518542     0.00254660    -0.04220661
C     -1.40823428    -0.54876223    -0.00214395
C     -1.43629437    -2.00454426    -0.10489875
C     -1.40623054    -3.19997616    -0.20634768
C     -2.06161364    -0.06854674     1.22504699
N     -2.52100235     0.36011095     2.19471614
H     -0.18348576     1.70107046     0.86051684
H      0.50170365    -0.31439715    -0.98765405
H      0.62385764    -0.45367305     0.77857514
H     -1.94118616    -0.10222990    -0.85148009
H     -1.39613853    -4.25881550    -0.29354495
      15
Molecule       2513 -1405.58167748   CNC(C=O)=NC
C     -0.00414465     1.41863043     0.01094671
N     -0.05014822    -0.02563495     0.11608269
C      0.63894089    -0.66790378     1.12417331
C      0.59212455    -2.16850940     0.96952079
O      1.13334251    -2.95590848     1.70134995
N      1.19123906     0.00156216     2.06080036
C      1.84461449    -0.64180169     3.18666157
H      1.01711889     1.79402674    -0.13953978
H     -0.63536773     1.73528122    -0.82211221
H     -0.37773116     1.86237276     0.93709611
H     -0.17619533    -0.53845616    -0.74169875
H     -0.00162146    -2.51984785     0.09135896
H      2.13740973     0.13412696     3.89992551
H      1.20273418    -1.36546145     3.70271249
H      2.74802364    -1.18606995     2.88457247
      15
Molecule       2514 -1490.34753909   CCC(C=O)C#C
C     -0.06362706     1.56881810     0.00060961
C      0.03383958     0.04192012     0.00346518
C      0.71470401    -0.52940584    -1.27443842
C      2.19370842    -0.13142671    -1.27420379
O      2.65943982     0.74389488    -1.95186424
C      0.60723205    -1.98158859    -1.33861136
C      0.55822818    -3.18242920    -1.36853063
H      0.92032823     2.04024000    -0.07921446
H     -0.66703614     1.92293323    -0.84167046
H     -0.53370004     1.92330938     0.92241962
H      0.58928949    -0.30893715     0.88173170
H     -0.96295930    -0.40426203     0.07402737
H      0.25857275    -0.07088463    -2.15954244
H      2.81296966    -0.71402851    -0.55594652
H      0.49928282    -4.24207576    -1.41024839
      14
Molecule       2515 -1407.76729297   CCC(C=O)C#N
C      0.06566698     1.51890078     0.08481668
C      0.16672982    -0.00310342    -0.02030065
C      0.67389698    -0.48605347    -1.39316470
C      0.96996260    -1.99829554    -1.42585169
O      1.06026646    -2.67018071    -0.43718196
C     -0.22911321    -0.14605654    -2.49381165
N     -0.95330613     0.09577289    -3.36161314
H      1.04012999     1.99515345    -0.06985697
H     -0.62862421     1.92714081    -0.65610901
H     -0.29282381     1.80945543     1.07609810
H      0.85301605    -0.40309944     0.73080650
H     -0.80603884    -0.46653007     0.17290175
H      1.63985140    -0.00276461    -1.61547291
H      1.11929686    -2.41750339    -2.44253884
      14
Molecule       2516 -1361.40940343   CNC(C=O)C#C
C      0.03715011     1.51367657     0.06518128
N     -0.12851404     0.06570821    -0.06282960
C      0.62072095    -0.51095276    -1.16407898
C      2.14965182    -0.59185982    -0.93107293
O      2.66523188    -0.32603841     0.12060939
C      0.18432248    -1.87182471    -1.48841809
C     -0.10147527    -3.01297036    -1.73412429
H      1.07864401     1.84675023     0.18300475
H     -0.38573772     2.00425448    -0.81902410
H     -0.53172887     1.85551795     0.93386606
H      0.16969202    -0.38719331     0.79557459
H      0.47117928     0.12149487    -2.05301851
H      2.73708640    -0.94344980    -1.80737093
H     -0.38669107    -4.01151521    -1.95765104
      13
Molecule       2517 -1275.67466721   CNC(C=O)C#N
C     -0.22555421     1.39225515    -0.03748456
N      0.26008694     0.01216609     0.02054978
C      0.81465211    -0.49279659    -1.23331588
C      1.20643110    -1.96458188    -0.97345222
O      2.34559272    -2.33062276    -0.91326016
C     -0.19066022    -0.45385884    -2.30269230
N     -0.96590766    -0.45293163    -3.15932019
H      0.53115048     2.11696924    -0.37919924
H     -1.08254469     1.44907339    -0.71407603
H     -0.56265526     1.68436515     0.95994167
H      0.98354082    -0.06593802     0.72830286
H      1.71459716     0.03727695    -1.58810541
H      0.34117909    -2.63253691    -0.79248041
      13
Molecule       2518 -1292.53082657   COC(C=O)C#C
C     -0.15912704     1.36440479     0.23581710
O     -0.34425852    -0.01325132    -0.04785736
C      0.54945968    -0.50225562    -1.03237318
C      1.94900203    -0.68887750    -0.40698458
O      2.96090169    -0.23582946    -0.86543209
C      0.08519012    -1.79869314    -1.50874241
C     -0.22884825    -2.89408647    -1.88909008
H      0.84409188     1.58029610     0.62939686
H     -0.32072855     1.98191480    -0.65955512
H     -0.90055367     1.62823839     0.99211883
H      0.65008408     0.20323380    -1.87138176
H      1.91924805    -1.27376060     0.53780543
H     -0.52682658    -3.85315224    -2.23578717
      12
Molecule       2519 -1208.69367898   COC(C=O)C#N
C     -0.25496746     1.39273137    -0.04892766
O      0.18622351     0.04992569     0.09742723
C      0.79262042    -0.48934983    -1.04314699
C      1.36862579    -1.86123234    -0.62121889
O      2.21850299    -2.43511547    -1.23581392
C     -0.15693268    -0.66863974    -2.16145171
N     -0.92113227    -0.80317576    -3.01772533
H      0.58125893     2.05895696    -0.30339360
H     -1.02920176     1.47811846    -0.82173791
H     -0.67130379     1.68828577     0.91509318
H      1.63060951     0.12759072    -1.40485137
H      0.91445566    -2.23912798     0.31708241
      13
Molecule       2520 -1301.40192793   OCC(C=O)C#C
O      0.12978985     1.40415186    -0.20908031
C      0.07033663     0.01319140     0.01442972
C     -1.38937913    -0.51246425     0.04574664
C     -2.11177263    -0.07075660    -1.23403578
O     -3.05834472     0.66509187    -1.24930205
C     -1.41636140    -1.96444505     0.15090739
C     -1.41484938    -3.16579479     0.19408251
H     -0.29077640     1.85427884     0.53115732
H      0.60327312    -0.45399762    -0.81937992
H      0.57552952    -0.29090837     0.94143198
H     -1.92503464    -0.05518483     0.88703393
H     -1.67476593    -0.49700955    -2.16352503
H     -1.42630275    -4.22655001     0.24871731
      12
Molecule       2521 -1218.31841921   OCC(C=O)C#N
O      0.06494977     1.35671540    -0.14557942
C     -0.08902571    -0.03984678    -0.21110482
C     -1.55387426    -0.47494340     0.04350506
C     -1.77213647    -1.97967095    -0.18082194
O     -0.98536710    -2.66633341    -0.77117704
C     -2.00322248    -0.08060301     1.37727030
N     -2.32048490     0.22864091     2.44506821
H     -0.02487194     1.63309890     0.77319946
H      0.18129223    -0.34944051    -1.22199955
H      0.57000003    -0.57165607     0.48761646
H     -2.19515548     0.04436016    -0.68494261
H     -2.72269383    -2.38198447     0.22600165
      15
Molecule       2522 -1465.85835455   CCC(C=O)C=O
C      0.21771862     1.48227330     0.24215526
C     -0.05592995    -0.01920891     0.11392145
C     -1.54399128    -0.34859096     0.00154415
C     -2.16900364     0.05381239    -1.33148013
O     -3.35536754     0.10364862    -1.52569238
C     -1.85680706    -1.83473566     0.21530499
O     -1.03389914    -2.66181821     0.50041145
H      1.29120006     1.67878369     0.31426165
H     -0.16311722     2.04277992    -0.61905526
H     -0.25822493     1.89514355     1.13842357
H      0.46293692    -0.42452176    -0.76396744
H      0.35576709    -0.55838349     0.97154375
H     -2.13508035     0.17115890     0.77120752
H     -1.43660818     0.25917969    -2.14446021
H     -2.93003531    -2.08671511     0.08521281
      15
Molecule       2523 -1417.49745479   CCN(C=N)C=O
C      0.04750744     1.52404993     0.00219082
C      0.03907721    -0.00407821    -0.06553087
N      0.68567211    -0.53676733    -1.26949162
C      2.08394793    -0.61295277    -1.26070721
N      2.79903178    -0.93629534    -2.25524171
C     -0.12294967    -0.90413231    -2.34420239
O      0.23290553    -1.32615882    -3.41002026
H      1.07001142     1.91414681    -0.00363584
H     -0.48149438     1.95425682    -0.85344601
H     -0.44228757     1.86694472     0.91887722
H      0.53730327    -0.42942354     0.81203905
H     -0.98890727    -0.37630241    -0.04737179
H      2.47249306    -0.35841166    -0.26609337
H      3.78042706    -0.93472045    -1.97941833
H     -1.19122391    -0.76186645    -2.07964428
      14
Molecule       2524 -1365.64634737   CCN(C=O)C=O
C     -0.02140163     1.54694481     0.01060966
C     -0.04643832     0.01805122     0.00261670
N     -1.40610674    -0.53697205     0.01259891
C     -2.03792884    -0.76562302    -1.21735475
O     -3.15470303    -1.16648440    -1.38626695
C     -2.01438820    -0.77887317     1.25184926
O     -3.12773241    -1.18177267     1.43770757
H      1.01057138     1.91061297     0.00272300
H     -0.53444238     1.95089457    -0.86737541
H     -0.51755785     1.94136608     0.90252053
H      0.46978043    -0.36962339    -0.88054153
H      0.48649618    -0.37905776     0.87153977
H     -1.34734901    -0.52805587    -2.05228239
H     -1.30793248    -0.55037659     2.07595633
      14
Molecule       2525 -1334.99627486   CNC(C=O)C=O
C     -0.44658687     1.32089311     0.21294936
N      0.03462779    -0.05704759     0.17114830
C      0.71709028    -0.41106353    -1.05963089
C      1.57454606    -1.65580556    -0.82698678
O      1.78032390    -2.50827528    -1.64523639
C     -0.30229248    -0.69417327    -2.16677528
O     -0.23065386    -0.25387528    -3.28028268
H      0.34334045     2.07159892     0.04057981
H     -1.21523717     1.46856695    -0.55259322
H     -0.90576506     1.51373323     1.18585873
H      0.63348032    -0.24013510     0.96955733
H      1.40305151     0.37250183    -1.43978820
H      2.02152618    -1.70712299     0.19512876
H     -1.13810828    -1.34447738    -1.82933414
      13
Molecule       2526 -1270.61003829   COC(C=O)C=O
C     -0.27892712     1.39504310     0.02597320
O      0.13522991     0.04342696     0.15841299
C      0.70534075    -0.51213219    -0.98324629
C      1.46255669    -1.77422497    -0.56705513
O      2.05911416    -2.47263984    -1.34183198
C     -0.29632793    -0.87619731    -2.08957647
O     -1.46029809    -0.58553233    -2.05589654
H      0.56169163     2.03519710    -0.28211130
H     -1.09747207     1.49707067    -0.69250786
H     -0.62070585     1.71341314     1.01274286
H      1.45107083     0.15637259    -1.45712086
H      1.39168061    -1.98315100     0.52082406
H      0.16259506    -1.44118305    -2.92815840
      13
Molecule       2527 -1276.25323094   OCC(C=O)C=O
O      0.33419557     1.27963471    -0.05411364
C      0.02223172    -0.09091186     0.14191812
C     -1.48333665    -0.34226552     0.05839949
C     -2.09219724     0.15530956    -1.25424885
O     -3.27826832     0.22328319    -1.44379474
C     -1.85792832    -1.81211123     0.23691096
O     -1.05788909    -2.67964781     0.46828749
H      0.04896082     1.76985339     0.72360216
H      0.53005570    -0.63508991    -0.66048530
H      0.41893692    -0.48015879     1.08721198
H     -2.02122322     0.19546194     0.85440945
H     -1.35433974     0.42150678    -2.03919090
H     -2.94287551    -2.01811261     0.12874362
      19
Molecule       2528 -1799.92431555   CCC(CC)C#C
C      0.74286812    -0.21446057     1.36010358
C      0.04447990    -0.07848123     0.00606017
C     -1.39692277    -0.64052530    -0.01764883
C     -2.09242903    -0.34621914    -1.36809589
C     -3.56595429    -0.75437783    -1.41068459
C     -1.41162656    -2.07206289     0.28417899
C     -1.40798897    -3.25411317     0.50840423
H      1.75591893     0.19741692     1.32070272
H      0.19546990     0.32216825     2.14324764
H      0.81390133    -1.26339860     1.66179579
H     -0.00540157     0.97907624    -0.28093498
H      0.63022417    -0.58674129    -0.76931265
H     -1.96808627    -0.12564818     0.77024126
H     -1.99969480     0.72921224    -1.56334906
H     -1.53950647    -0.85856701    -2.16459145
H     -3.68183696    -1.82672513    -1.22907841
H     -4.14618053    -0.22178723    -0.64870359
H     -4.00731452    -0.52488531    -2.38536419
H     -1.41294346    -4.29479047     0.71819083
      18
Molecule       2529 -1718.70199992   CCC(CC)C#N
C     -0.07689043     1.56719198     0.06988583
C      0.01100892     0.04138909     0.00354889
C      0.72327039    -0.49314330    -1.26037460
C      0.88138521    -2.03099455    -1.23673310
C      1.67062401    -2.59362056    -2.42026796
C      0.01293961    -0.06635104    -2.47199626
N     -0.56114919     0.26056930    -3.42104240
H      0.91945171     2.02268771     0.06169399
H     -0.63644500     1.96996865    -0.77966447
H     -0.58112628     1.88581922     0.98669501
H      0.56119383    -0.34029485     0.87138187
H     -0.99296599    -0.39600971     0.05135250
H      1.72532274    -0.04386107    -1.30788094
H      1.38044773    -2.29097802    -0.29606088
H     -0.11554577    -2.48516628    -1.19897961
H      1.18189100    -2.35940600    -3.37071470
H      2.68456373    -2.18002326    -2.45350351
H      1.75703902    -3.68137384    -2.34515608
      17
Molecule       2530 -1610.96678171   CCC(CO)C#C
C     -1.52909790    -0.24602229    -0.06463016
C     -0.01199131    -0.10456879     0.06456400
C      0.76185316    -0.62632134    -1.16773978
C      2.26046317    -0.28818267    -1.08230818
O      2.38209722     1.12508543    -1.07662133
C      0.59083382    -2.06510120    -1.35542316
C      0.47141002    -3.25436982    -1.48778541
H     -1.90728262     0.32152987    -0.92240008
H     -1.81854336    -1.29227093    -0.20266305
H     -2.03433322     0.12982316     0.83030173
H      0.26306787     0.94522859     0.20011581
H      0.34064248    -0.64685584     0.95062444
H      0.37488701    -0.10831445    -2.05698617
H      2.68017643    -0.73604020    -0.16835144
H      2.78161315    -0.73282640    -1.94232026
H      3.30924568     1.34790730    -0.95539288
H      0.35599753    -4.30202396    -1.61636995
      16
Molecule       2531 -1530.26655396   CCC(CO)C#N
C     -0.04900701     1.56326915     0.02867814
C      0.01239861     0.03467132    -0.00038195
C      0.74684879    -0.53415276    -1.23271321
C      0.87661062    -2.07639528    -1.17654967
O      1.59123935    -2.60816550    -2.26653122
C      0.07538101    -0.16487338    -2.48275726
N     -0.46228777     0.07348373    -3.47870707
H      0.95516274     2.00036429     0.03617315
H     -0.57901765     1.95495538    -0.84485214
H     -0.57206567     1.91171073     0.92363970
H      0.53340076    -0.33633044     0.88992791
H     -1.00084276    -0.38217683     0.03190102
H      1.76209805    -0.11990409    -1.27617900
H      1.44240460    -2.33851947    -0.27737035
H     -0.12692853    -2.51829017    -1.08307240
H      1.07203655    -2.46437208    -3.06615980
      17
Molecule       2532 -1588.25595901   CCC(NC)C#N
C      0.18202876     1.54429032     0.03084923
C      0.01585414     0.02383714    -0.04454329
C     -1.45691483    -0.43657665     0.00553443
N     -2.18677723    -0.02173556    -1.18811260
C     -3.62695422    -0.25308803    -1.11968833
C     -1.50998855    -1.90626734     0.12364156
N     -1.54400274    -3.05532889     0.23944954
H      1.24270979     1.80615515     0.08013023
H     -0.22975737     2.05522377    -0.84581899
H     -0.30374073     1.95555735     0.92257168
H      0.46401599    -0.36707581    -0.96356132
H      0.54206376    -0.44283349     0.79398593
H     -1.90988180    -0.04061494     0.93682105
H     -2.00800269     0.96364483    -1.34147447
H     -4.11402765     0.20880560    -0.24296660
H     -4.09582784     0.14330105    -2.02395263
H     -3.82324300    -1.32897834    -1.08401037
      17
Molecule       2533 -1606.08413053   CCC(OC)C#C
C     -0.81236095     0.99133288    -0.52157649
C     -0.22538520    -0.37016663    -0.14511456
C      0.72278337    -0.29253269     1.06080141
O     -0.03511165     0.17159050     2.16712116
C      0.74027316     0.50686138     3.29850916
C      1.35572217    -1.59131112     1.33337484
C      1.86432647    -2.65816368     1.55392332
H     -0.02464655     1.69648833    -0.81044942
H     -1.50005192     0.89625985    -1.36699891
H     -1.35822280     1.42218670     0.32067887
H     -1.02359001    -1.07791328     0.10296694
H      0.33148824    -0.79811758    -0.98526313
H      1.52124581     0.43815324     0.83728420
H      1.28312832    -0.36234209     3.69376532
H      1.46980620     1.29890836     3.06747072
H      0.04860480     0.87384834     4.06023411
H      2.31662810    -3.59941910     1.74782393
      16
Molecule       2534 -1523.47564648   CCC(OC)C#N
C     -0.10180499     1.55480358     0.11735680
C      0.03165983     0.03310720     0.03928179
C      0.71664771    -0.42237076    -1.25604882
O      2.02859499     0.08869492    -1.26966593
C      2.70607807    -0.07425146    -2.50343621
C      0.71841565    -1.90185490    -1.36005010
N      0.72819954    -3.05425291    -1.44573513
H      0.87840067     2.03339827     0.06143600
H     -0.71676421     1.94154911    -0.70290091
H     -0.57628934     1.84958898     1.05732151
H      0.61900692    -0.34700232     0.88152846
H     -0.95154647    -0.44632724     0.09072203
H      0.14976927    -0.04082739    -2.12299625
H      3.68751885     0.38875887    -2.38605926
H      2.83612881    -1.13458382    -2.75778887
H      2.16827194     0.42361601    -3.32388742
      16
Molecule       2535 -1466.63144622   CNC(CN)C#N
C      0.33089876     1.57995444     0.07013679
N      0.11873252     0.13897760     0.10638123
C      0.64983660    -0.51530681     1.29013753
C      0.07817046    -1.94705931     1.38793437
N     -1.37986793    -1.87390104     1.48630798
C      2.12161193    -0.56695810     1.24197054
N      3.27592857    -0.61391813     1.22612793
H      1.40132257     1.79526544    -0.01207663
H     -0.16069952     1.99228640    -0.81488767
H     -0.05204696     2.11229395     0.95941108
H     -0.87253118    -0.08355455     0.08755669
H      0.39078467     0.01976849     2.22726586
H      0.33721322    -2.47350832     0.46502355
H      0.56747108    -2.46953621     2.22194041
H     -1.79654043    -2.76251643     1.23346924
H     -1.66521246    -1.67727102     2.44059229
      15
Molecule       2536 -1400.59548724   CNC(CO)C#N
C     -0.61457735     1.16560690     0.14069952
N      0.53192711     0.29280608    -0.08998526
C      1.01040134    -0.39488421     1.10326369
C      0.15820007    -1.62268387     1.51905100
O      0.07514447    -2.56228216     0.46698907
C      2.39344684    -0.86030028     0.87934535
N      3.44851129    -1.29994415     0.70831084
H     -0.31847348     1.98772450     0.80156300
H     -0.91998450     1.60211628    -0.81369718
H     -1.49676075     0.67496902     0.58435490
H      0.30687419    -0.41320824    -0.78470483
H      1.02971555     0.32199635     1.93407451
H      0.55852281    -2.06451956     2.44243854
H     -0.86452186    -1.28988109     1.71817105
H      0.93900237    -2.98094808     0.37132162
      15
Molecule       2537 -1399.86883128   COC(CN)C#N
C      0.05161410     1.36136941    -0.09056982
O     -0.17411096    -0.01965213     0.13677120
C      0.61052606    -0.57264534     1.16986320
C      0.04591140    -1.96247784     1.47990112
N     -1.30560243    -1.80555548     2.00524056
C      2.03654958    -0.65008267     0.77896872
N      3.14849879    -0.70242650     0.46902902
H      1.08379531     1.55389992    -0.41203492
H     -0.63272721     1.66479999    -0.88495100
H     -0.15667386     1.95349635     0.81215690
H      0.53871058     0.04357146     2.07974411
H      0.12676762    -2.56956978     0.56396579
H      0.67737817    -2.42917475     2.24267215
H     -1.89892815    -1.42257365     1.27592381
H     -1.68809741    -2.71167986     2.25378175
      15
Molecule       2538 -1418.96833699   COC(CO)C#C
C     -0.05660303     1.33176974    -0.02748716
O      0.26337061    -0.04274962     0.06563797
C      0.73907115    -0.61483236    -1.14722355
C      1.29440959    -1.99287144    -0.75355731
O      2.30230507    -1.86236075     0.22067655
C     -0.30436165    -0.71814721    -2.16992032
C     -1.16269054    -0.82866298    -3.00424951
H      0.81782647     1.92774492    -0.32909071
H     -0.86741322     1.50745884    -0.74629970
H     -0.38125371     1.65101356     0.96525636
H      1.57229183    -0.00511717    -1.53419416
H      0.45657187    -2.61571935    -0.40593287
H      1.73781463    -2.47179989    -1.63059043
H      1.92088138    -1.31448555     0.91766155
H     -1.91729476    -0.92074973    -3.74625562
      14
Molecule       2539 -1334.50305242   COC(CO)C#N
C      0.12952437     1.24295928    -0.16013846
O     -0.14385104    -0.11101000     0.16606762
C      0.61519443    -0.63124477     1.23540335
C      0.07319373    -2.04635386     1.48613872
O      0.19077481    -2.85514981     0.34453937
C      2.06064553    -0.65064370     0.91658821
N      3.19007555    -0.63298727     0.67436411
H      1.16806957     1.37661961    -0.48796567
H     -0.54444016     1.50954641    -0.97602844
H     -0.06258437     1.90316269     0.69750036
H      0.48315521    -0.02126599     2.14425407
H      0.64224705    -2.52346969     2.28886484
H     -0.97116928    -1.93577079     1.81560395
H     -0.21727217    -2.36958806    -0.38230410
      15
Molecule       2540 -1424.45025971   OCC(CO)C#C
O      0.15047675     1.40625583     0.18456397
C      0.07006716     0.01368110    -0.00047291
C     -1.39170811    -0.50847898    -0.00177295
C     -2.15053916    -0.09401618    -1.27473463
O     -2.14685195     1.33122284    -1.35651106
C     -1.42583137    -1.96072028     0.12794950
C     -1.42356999    -3.16036473     0.20563271
H     -0.46408398     1.80106602    -0.44840704
H      0.55707256    -0.31395708    -0.93507902
H      0.61251636    -0.45191425     0.82752302
H     -1.89603727    -0.04953325     0.85890748
H     -1.65285189    -0.54070040    -2.14750681
H     -3.17804898    -0.47956720    -1.23564725
H     -2.50034865     1.59158342    -2.21185835
H     -1.42893053    -4.21866774     0.29311803
      14
Molecule       2541 -1340.91055161   OCC(CO)C#N
O      0.08749278     1.41050301     0.00473392
C      0.05720444     0.00317234    -0.02228341
C     -1.38109826    -0.56546883    -0.05517200
C     -1.40366315    -2.10929846    -0.15121075
O     -2.70789247    -2.63174949    -0.24203425
C     -2.11422632    -0.13118382     1.13614212
N     -2.66766722     0.19277324     2.09886335
H     -0.26038665     1.70524954     0.85400564
H      0.56592927    -0.29947440    -0.94265640
H      0.60402720    -0.43837806     0.82420203
H     -1.89653993    -0.15556827    -0.93087054
H     -0.88835448    -2.40248156    -1.07098405
H     -0.84592051    -2.53501170     0.69626357
H     -3.15474742    -2.48005591     0.59848183
      19
Molecule       2542 -1774.31439910   CCC(CC)C=O
C     -0.02564683     1.56806843     0.08996580
C     -0.00265960     0.04046258    -0.02121709
C      0.71512265    -0.48292831    -1.28331225
C      0.86250095    -2.01895485    -1.25354740
C      1.71740617    -2.58162519    -2.39328777
C     -0.07527406    -0.07961019    -2.51208996
O      0.31544470     0.62178115    -3.40891946
H      0.99035426     1.97566417     0.11958081
H     -0.53725315     2.02933356    -0.76106613
H     -0.54102319     1.88583801     1.00125902
H      0.49537728    -0.38711748     0.85705275
H     -1.02937544    -0.35065551    -0.00577126
H      1.70508578    -0.01809264    -1.36509179
H      1.29980062    -2.30151696    -0.28858618
H     -0.13714851    -2.47451173    -1.27647414
H      1.29691610    -2.33813728    -3.37444462
H      2.73253580    -2.17192394    -2.36282225
H      1.79329540    -3.67087352    -2.32382791
H     -1.11029565    -0.50509412    -2.52827563
      17
Molecule       2543 -1585.17049495   CCC(CO)C=O
C      0.03728252     1.55607095     0.00192158
C     -0.02486460     0.02920693    -0.09450654
C      0.78578847    -0.54762765    -1.27834105
C      0.93077279    -2.06220737    -1.16773144
O      1.66642759    -2.50215535    -2.29816540
C      0.08234971    -0.19779716    -2.57820305
O      0.36157321     0.72907522    -3.29202261
H      1.06368998     1.89573045     0.17468768
H     -0.31397471     2.03073511    -0.91865965
H     -0.58041196     1.91811226     0.82914778
H      0.35504209    -0.41647979     0.83309104
H     -1.07015687    -0.29813653    -0.18041907
H      1.77975985    -0.08818370    -1.30496546
H      1.43994982    -2.31672948    -0.22573648
H     -0.06972657    -2.52614375    -1.13562796
H      1.71029122    -3.46271529    -2.28239558
H     -0.78502148    -0.86240327    -2.81184884
      17
Molecule       2544 -1581.51274225   CCC(OC)C=O
C     -0.25051197     1.47403866    -0.10747325
C     -0.00190171    -0.03562526    -0.13722867
C      0.92776964    -0.45935636    -1.28388278
O      2.18187767     0.16264200    -1.09317146
C      3.00451282     0.14534221    -2.24211743
C      1.07665749    -1.97882047    -1.27051676
O      0.29586867    -2.74501929    -1.77066506
H      0.69144570     2.01819534    -0.00753631
H     -0.74117711     1.81056252    -1.02726705
H     -0.89534463     1.74321929     0.73421143
H      0.44598024    -0.36146136     0.80968275
H     -0.94318710    -0.58319524    -0.25384896
H      0.47982589    -0.16420469    -2.24654703
H      3.23631850    -0.87781600    -2.57476910
H      2.53494175     0.68006382    -3.08135477
H      3.93813365     0.64676822    -1.97769183
H      1.97563076    -2.32624526    -0.70839122
      18
Molecule       2545 -1667.95719169   CCN(CC)C=O
C      0.10462095     1.52450668     0.11008491
C     -0.05094804     0.01256483    -0.08397303
N      0.63815116    -0.50423083    -1.25729870
C      2.08633174    -0.69875405    -1.21897770
C      2.48930817    -2.06372306    -0.65316444
C     -0.04477780    -0.85574311    -2.38149379
O      0.45275165    -1.30591641    -3.39398070
H      1.15465211     1.81184112     0.21989051
H     -0.30695541     2.06855665    -0.74519016
H     -0.42517012     1.84674954     1.01217594
H      0.31051221    -0.51987509     0.80464837
H     -1.11248289    -0.23773689    -0.18411953
H      2.44719033    -0.60161317    -2.24520595
H      2.52865502     0.10895139    -0.62666263
H      2.11164496    -2.20640611     0.36457715
H      2.09542091    -2.86486298    -1.28390490
H      3.57969664    -2.15454259    -0.62248196
H     -1.13462048    -0.68149750    -2.27400892
      15
Molecule       2546 -1392.94049923   COC(CO)C=O
C     -0.20772912     1.16413049     0.36905221
O      0.20400407    -0.18015437     0.21357057
C      0.55562432    -0.52847809    -1.11185190
C      1.31076110    -1.86084081    -1.01925597
O      0.52206767    -2.85212298    -0.39463877
C     -0.68738348    -0.69488321    -1.98791843
O     -0.65726401    -0.68343229    -3.18978502
H      0.59833018     1.86185628     0.09890028
H     -1.08974756     1.40137891    -0.24333526
H     -0.46298227     1.30387453     1.42163576
H      1.20814870     0.22872952    -1.57353954
H      1.54430785    -2.21401030    -2.02749710
H      2.25454835    -1.68760230    -0.48071703
H      0.25342611    -2.48678266     0.45647719
H     -1.62863640    -0.85567385    -1.41610878
      15
Molecule       2547 -1396.05169118   OCC(CO)C=O
O      0.07669479     1.39066628     0.20951554
C      0.02963936    -0.00312886    -0.02809356
C     -1.40106717    -0.56705405    -0.00825896
C     -1.39402270    -2.09835444    -0.15253673
O     -2.68234072    -2.66994470    -0.03169121
C     -2.09447443    -0.17284221     1.28444761
O     -3.08922537     0.49823024     1.35064013
H     -0.46573017     1.83068650    -0.45340259
H      0.51718090    -0.27521963    -0.97715204
H      0.61815969    -0.45733637     0.77766489
H     -1.97961200    -0.12510507    -0.83204552
H     -0.90903037    -2.37418217    -1.10182982
H     -0.79947160    -2.54370637     0.65373810
H     -3.25436798    -2.27430475    -0.69768625
H     -1.59539765    -0.56567358     2.20131599
      21
Molecule       2549 -1891.82872487   CCC(CC)CO
C     -0.18662622     1.45524464    -0.09988774
C     -0.07572225    -0.06721549     0.02747207
C      0.80740157    -0.54885520     1.19545975
C      0.12866649    -0.34570452     2.56383167
C      1.06353275    -0.45227675     3.77469643
C      1.20204420    -2.01362224     0.98923446
O      1.99617098    -2.10583464    -0.18732938
H      0.80014837     1.90886147    -0.24580230
H     -0.80723471     1.73129852    -0.95839623
H     -0.63453189     1.91723541     0.78617348
H     -1.07880276    -0.50378228     0.13738371
H      0.34004979    -0.47386221    -0.89929447
H      1.74084343     0.03288296     1.17856990
H     -0.34447108     0.64220629     2.57904933
H     -0.69231742    -1.06967335     2.66548212
H      1.51608735    -1.44458412     3.86545574
H      1.87879673     0.27650624     3.70607939
H      0.52107129    -0.25611817     4.70509256
H      1.76108838    -2.38558840     1.86033378
H      0.28828163    -2.62588153     0.90005772
H      2.18759601    -3.03385875    -0.34878801
      21
Molecule       2550 -1889.29986171   CCC(CC)OC
C     -0.55481859     1.14423939     0.35770774
C     -0.20102636    -0.30647333     0.02376989
C      0.61210179    -0.46179299    -1.26648609
C      0.97527679    -1.92551859    -1.54163020
C      1.81785958    -2.12490573    -2.80320570
O     -0.15431084     0.04418711    -2.36460129
C      0.42329542     1.12672887    -3.05722964
H      0.34547552     1.75079178     0.50993333
H     -1.13413952     1.59457527    -0.45292860
H     -1.15216086     1.20421734     1.27263385
H      0.36624676    -0.75491069     0.84903391
H     -1.12083779    -0.89543994    -0.08140225
H      1.54064246     0.12484975    -1.17526495
H      1.50694524    -2.32243096    -0.66768643
H      0.04229835    -2.49664367    -1.62750286
H      1.28854304    -1.74750627    -3.68238016
H      2.77663470    -1.59839343    -2.73150232
H      2.03457169    -3.18458180    -2.96946115
H      0.57006693     2.00458667    -2.41026321
H      1.39309935     0.86468838    -3.50604925
H     -0.26753104     1.39982413    -3.86023575
      19
Molecule       2551 -1704.37282119   CCC(CO)CO
C     -0.26887641     1.17350766     0.79613622
C      0.01382435    -0.24466858     0.28960030
C      0.64850683    -0.31963724    -1.10940383
C      2.11464622     0.11372712    -1.11000748
O      2.55700111     0.19822711    -2.45986091
C      0.51449718    -1.73256206    -1.70065335
O     -0.83725616    -2.14579076    -1.85617281
H      0.64417164     1.76799004     0.90415762
H     -0.93245480     1.71127016     0.10962367
H     -0.75745936     1.14752710     1.77530234
H      0.66014649    -0.77236413     1.00540773
H     -0.92304060    -0.80962733     0.25164651
H      0.11309379     0.37174010    -1.77875306
H      2.22256941     1.08400335    -0.60359791
H      2.71212394    -0.61966481    -0.54196967
H      3.49087501     0.42628378    -2.45713517
H      1.06199107    -1.78609567    -2.64958960
H      0.96607385    -2.46093024    -1.01544621
H     -1.22854256    -1.60193557    -2.54721272
      19
Molecule       2552 -1703.31735026   CCC(CO)OC
C     -0.60084634     1.08466547     0.55258242
C     -0.17983429    -0.33211139     0.15847177
C      0.58711338    -0.39371696    -1.16315051
C      0.99133829    -1.82462899    -1.54355527
O     -0.14734345    -2.62889065    -1.78220432
O     -0.27361448     0.12296798    -2.18498347
C      0.39423511     0.69707882    -3.28901693
H      0.27041152     1.73575189     0.69001924
H     -1.23210221     1.52820051    -0.22133744
H     -1.16239810     1.08019614     1.49160015
H      0.45869731    -0.76826347     0.93639855
H     -1.05521296    -0.98439102     0.07475293
H      1.49118441     0.23363793    -1.09462164
H      1.65344692    -1.80228566    -2.42490686
H      1.55541282    -2.28723773    -0.72632272
H     -0.73679136    -2.08275127    -2.31829177
H      1.02687081     1.54193709    -2.97907094
H      1.02436194    -0.02559560    -3.82700426
H     -0.37419386     1.06470148    -3.97381105
      17
Molecule       2553 -1514.21423423   COC(CO)CO
C     -0.09217323     1.35427168    -0.30423411
O     -0.10998518     0.04078399     0.23241642
C     -1.38958052    -0.60816916     0.17020004
C     -1.23955424    -1.86176538    -0.69286294
O     -0.68530504    -1.55694657    -1.95774600
C     -1.83174626    -0.91442218     1.60185228
O     -1.81211628     0.24606341     2.40991303
H      0.92909305     1.72957483    -0.19550301
H     -0.36429300     1.35889320    -1.36820048
H     -0.77811900     2.02009258     0.23635871
H     -2.11424450     0.07053739    -0.29703598
H     -0.62352798    -2.60103670    -0.15585551
H     -2.22083688    -2.31320119    -0.87259025
H      0.16066720    -1.13376155    -1.77047801
H     -2.86021072    -1.29027559     1.60463734
H     -1.18550931    -1.70249352     2.02102080
H     -0.90599905     0.57284282     2.36542169
      17
Molecule       2554 -1518.86658943   OCC(CO)CO
O      0.10632846     1.41668725    -0.16030881
C      0.02269661    -0.00931310    -0.04223856
C     -1.42142541    -0.53228738    -0.03432378
C     -2.17551179    -0.13905607    -1.31577267
O     -2.37495782     1.25375089    -1.43737125
C     -1.43631479    -2.04727079     0.16607151
O     -0.83324013    -2.33883986     1.42022948
H     -0.21904223     1.79666381     0.66294262
H      0.55181297    -0.40015790    -0.91974143
H      0.55375812    -0.35761630     0.85009064
H     -1.95004354    -0.08144282     0.81773406
H     -1.63449786    -0.54677526    -2.18943246
H     -3.17148334    -0.59825609    -1.31628652
H     -1.51260444     1.66110390    -1.27205366
H     -2.47593131    -2.40827149     0.13328981
H     -0.89289577    -2.53873385    -0.65813393
H     -0.80014455    -3.29399998     1.52516552
      13
Molecule       2555 -1374.74209712   C#CC1(CC1)C#C
C      0.03646759    -1.17944606     0.00786371
C      0.00233774     0.02206353     0.00231465
C     -0.02370171     1.46322454     0.00590270
C      0.49694641     2.17987464     1.26167234
C      1.32595044     2.19792452     0.02219624
C     -1.11014585     2.08150338    -0.71173027
C     -2.01120498     2.60974919    -1.30659813
H      0.05653936    -2.24092815     0.00622519
H     -0.03077284     3.08190420     1.54635943
H      0.80196274     1.54029676     2.08087664
H      2.20807809     1.57091746    -0.02144635
H      1.37532783     3.11251379    -0.55597243
H     -2.81097910     3.06638487    -1.83479694
      12
Molecule       2556 -1291.77279513   C#CC1(CC1)C#N
C      0.01615757    -1.17636521    -0.00586689
C     -0.00567286     0.02466754    -0.00290249
C     -0.01497418     1.46304955     0.01172146
C      0.50019669     2.19186721     1.26281969
C      1.32815397     2.20981983     0.02501723
C     -1.10033069     2.09258094    -0.70511258
N     -1.96208361     2.61331735    -1.27357424
H      0.02636342    -2.23841060    -0.01402566
H     -0.03095140     3.09235241     1.54625573
H      0.80011544     1.55040370     2.08202530
H      2.20833203     1.58094417    -0.02323387
H      1.37519691     3.12283585    -0.55594295
      12
Molecule       2557 -1247.86721260   C#CC1(CN1)C#C
C      0.03687320    -1.16655641    -0.00020455
C     -0.00868280     0.03453439     0.02040717
C     -0.03897523     1.47695540     0.03360916
C      0.52753169     2.16804784     1.24822696
N      1.26884097     2.20182638    -0.00589337
C     -1.11650175     2.09295124    -0.70275058
C     -2.02928811     2.59941936    -1.29656093
H      0.06658672    -2.22799561    -0.01958879
H      0.08602529     3.11411585     1.54532904
H      0.86873673     1.53016654     2.05819703
H      2.01347145     1.50801083     0.00760858
H     -2.83050733     3.04770229    -1.83023100
      11
Molecule       2558 -1163.77529617   C#CC1(CN1)C#N
C      0.01855588    -1.16658665    -0.01059528
C     -0.01463496     0.03398858     0.01808483
C     -0.02981701     1.47304115     0.04050561
C      0.52750446     2.18000834     1.25042831
N      1.26013558     2.21558676    -0.00631465
C     -1.11143282     2.09906363    -0.69672474
N     -1.98871568     2.59328156    -1.26283301
H      0.03852604    -2.22863735    -0.03656771
H      0.07722895     3.12196071     1.54693589
H      0.87097411     1.54193827     2.05891009
H      2.01720881     1.53546742    -0.00466075
      11
Molecule       2559 -1182.66521371   C#CC1(CO1)C#C
C      0.03386870    -1.17223086    -0.01890497
C      0.00432784     0.02773234     0.01800798
C     -0.04679965     1.47009940     0.06497923
C      0.54430595     2.18217518     1.23020965
O      1.23098138     2.14432165    -0.00739962
C     -1.12327867     2.09077815    -0.67068094
C     -2.02646816     2.59864023    -1.27770147
H      0.06354071    -2.23341947    -0.05732200
H      0.12405355     3.14567032     1.51286943
H      0.97581914     1.58724170     2.03313034
H     -2.82143520     3.04762456    -1.82076584
      10
Molecule       2560 -1097.28125528   C#CC1(CO1)C#N
C      0.02120160    -1.17535619    -0.02934484
C      0.00472844     0.02397376     0.01616306
C     -0.03258480     1.46241082     0.07050609
C      0.53845880     2.19732420     1.23120387
O      1.22352844     2.15525938    -0.00849722
C     -1.11790407     2.09025586    -0.66744266
N     -1.98858923     2.58562425    -1.24239061
H      0.03922344    -2.23706244    -0.07374077
H      0.10606929     3.15774231     1.50411228
H      0.97403209     1.60936331     2.03602173
      11
Molecule       2561 -1206.63168286   N#CC1(CC1)C#N
N      0.04714070    -1.12865632     0.01594186
C      0.00489078     0.02623209     0.00357289
C     -0.01681219     1.46846668     0.01059836
C      0.50587745     2.18599795     1.26551438
C      1.33275976     2.20418369     0.02897272
C     -1.10624534     2.08194650    -0.70852682
N     -1.96784271     2.60086546    -1.27776687
H     -0.03142688     3.08264992     1.54857819
H      0.80187255     1.54052270     2.08314877
H      2.21019937     1.57154608    -0.02276162
H      1.37677282     3.11361604    -0.55737230
      10
Molecule       2562 -1077.11372846   N#CC1(CN1)C#N
N      0.06377135    -1.11746438     0.01243912
C      0.00246042     0.03666009     0.01951660
C     -0.02787657     1.48242100     0.03309031
C      0.53290209     2.16983106     1.25508115
N      1.25948950     2.21813355    -0.00115729
C     -1.11644317     2.08897405    -0.70417792
N     -1.99681592     2.57741860    -1.26960174
H      0.07378015     3.10475539     1.55905135
H      0.87623246     1.52268967     2.05665241
H      2.02873766     1.55176963    -0.01717278
       9
Molecule       2563 -1009.36341362   N#CC1(CO1)C#N
N      0.03419155    -1.12941647    -0.00712324
C      0.00334100     0.02452028     0.01608549
C     -0.03807713     1.47441022     0.06337954
C      0.54196907     2.18290300     1.23615381
O      1.22250086     2.13951664    -0.00728827
C     -1.12554414     2.09083359    -0.67388712
N     -1.99599793     2.58653444    -1.24803936
H      0.11666760     3.14472733     1.51271681
H      0.97053762     1.58181081     2.03458426
      13
Molecule       2564 -1354.99311911   O=CC1(CC1)C#C
O     -0.33142537     0.46923202    -0.77020054
C      0.15855172     1.01242635     0.18930628
C      1.35615870     1.90990156     0.11127738
C      2.37352748     1.54970981    -0.98766328
C      1.48592825     2.71611430    -1.19473093
C      1.81748479     2.47960902     1.34301422
C      2.17466772     2.93848337     2.39600174
H     -0.25304351     0.88075311     1.21102401
H      3.41418957     1.71667023    -0.73898545
H      2.14743469     0.63844211    -1.52920424
H      0.65215636     2.60341419    -1.87804367
H      1.89431580     3.71394952    -1.09354567
H      2.49811649     3.34908165     3.32030398
      12
Molecule       2565 -1271.46784373   O=CC1(CC1)C#N
O     -0.32156828     0.45885278    -0.75173370
C      0.15290157     1.01617541     0.20498890
C      1.34851042     1.91786232     0.10772626
C      2.38427688     1.55349280    -0.97233584
C      1.49285084     2.71050325    -1.20485926
C      1.80301755     2.51411574     1.33242119
N      2.14877189     2.98147286     2.33260011
H     -0.26527850     0.89854045     1.22450373
H      3.42139725     1.72980745    -0.71527751
H      2.16612809     0.62975291    -1.49549056
H      0.66124063     2.58298642    -1.88804368
H      1.89400844     3.71227741    -1.11372716
      12
Molecule       2566 -1228.33786291   O=CC1(CN1)C#C
O     -0.18169156     0.33242644     0.74275153
C      0.12310425     1.08104682    -0.15349147
C      1.35236198     1.94527728    -0.10053272
C      1.51930445     2.70090835     1.20304662
N      2.36122668     1.55981504     0.91537264
C      1.80654817     2.49438807    -1.34706765
C      2.12953874     2.94396979    -2.41378624
H     -0.48272345     1.17794431    -1.07541507
H      2.00810554     3.66898572     1.15633572
H      0.71544317     2.59901067     1.92704544
H      1.97989353     0.74080844     1.39319371
H      2.43684713     3.34184942    -3.34943903
      11
Molecule       2567 -1143.58015893   O=CC1(CN1)C#N
O     -0.17108442     0.32515237     0.72903732
C      0.11689765     1.07830681    -0.16655264
C      1.34200952     1.95079151    -0.09904787
C      1.52506970     2.69726990     1.20730338
N      2.37098339     1.56947613     0.88928059
C      1.78840653     2.52877905    -1.34249583
N      2.09268003     2.98952634    -2.35780485
H     -0.49294585     1.17508527    -1.08451905
H      2.00306121     3.67080072     1.16644344
H      0.72692065     2.57695769     1.93447593
H      2.01436909     0.73482122     1.35920610
      11
Molecule       2568 -1160.37482236   O=CC1(CO1)C#C
O     -0.57423271     0.68807345    -0.70312638
C      0.31554361     0.82953029     0.08796834
C      1.41070294     1.86200104    -0.01736193
C      1.85744499     2.46142996     1.27096887
O      2.61809872     1.44337359     0.65829442
C      1.55431630     2.58243277    -1.25099084
C      1.65922209     3.17502856    -2.28987892
H      0.42640970     0.19999361     0.99819024
H      2.27826093     3.46398422     1.23534252
H      1.34732127     2.18622689     2.19394561
H      1.75157501     3.69568698    -3.21135529
      10
Molecule       2569 -1073.28152813   O=CC1(CO1)C#N
O     -0.09524853     0.23546139     0.76724820
C      0.26157875     0.87890097    -0.17908274
C      1.38429630     1.89933808    -0.07540911
C      1.53855325     2.63148682     1.21232745
O      2.41216204     1.57955166     0.86359301
C      1.80911161     2.51289232    -1.31590474
N      2.09797102     2.97894654    -2.33307963
H     -0.20154432     0.79073028    -1.18198625
H      1.96104940     3.63371960     1.19017710
H      0.82083913     2.40324864     1.99727097
      13
Molecule       2570 -1331.88006284   O=CC1(CC1)C=O
O     -0.32350379     0.42502947    -0.76481441
C      0.10864483     1.04268450     0.18033679
C      1.29533142     1.94334292     0.09690599
C      2.39517554     1.54475092    -0.90594371
C      1.51368846     2.67508800    -1.24142372
C      1.72487248     2.64448817     1.33058906
O      1.18462393     2.54191580     2.40430584
H     -0.35230163     0.98098747     1.18371100
H      3.41809665     1.74234471    -0.60401931
H      2.21802912     0.59406261    -1.39500854
H      0.72288042     2.51130283    -1.96403738
H      1.90239687     3.68593282    -1.18086314
H      2.61739135     3.29975422     1.19332410
      12
Molecule       2571 -1205.73434432   O=CC1(CN1)C=O
O     -0.17496081     0.29898440     0.75213777
C      0.08165157     1.07866899    -0.13589003
C      1.30049283     1.94450952    -0.10381160
C      1.53808737     2.68185867     1.20196603
N      2.37318396     1.56497683     0.84119611
C      1.74438602     2.59640250    -1.36948548
O      1.05434609     2.68836007    -2.35370024
H     -0.55683712     1.19346956    -1.02965770
H      2.01065606     3.65979396     1.16252680
H      0.76689128     2.55372345     1.95676689
H      2.04194775     0.72810627     1.32477484
H      2.77838989     3.00092190    -1.32398516
      11
Molecule       2572 -1135.76766604   O=CC1(CO1)C=O
O     -0.14882356     0.24430339     0.74572421
C      0.17294223     0.93722095    -0.18327969
C      1.31223170     1.92570553    -0.10365401
C      1.55066989     2.61155852     1.19952603
O      2.39403371     1.57377436     0.77123723
C      1.72792234     2.63717758    -1.35182820
O      1.03697829     2.71245219    -2.33552570
H     -0.34152346     0.90977441    -1.16211300
H      1.98059568     3.61275000     1.20204408
H      0.86723061     2.36284916     2.00930785
H      2.74151673     3.08934806    -1.28865998
      21
Molecule       2573 -1940.75061809   CCC1(CC)CC1
C      0.84160201    -0.18175487    -1.23498718
C     -0.07291922    -0.21332987    -0.00381996
C      0.60586533    -0.71356918     1.26547946
C      1.76651314     0.11650775     1.80024831
C      1.37794654     1.53697641     2.22967167
C     -0.26879317    -1.39998500     2.28920699
C      0.68929346    -2.21156319     1.44786655
H      1.27805918    -1.16816316    -1.42467898
H      0.28438182     0.11730784    -2.12834784
H      1.66648191     0.52726653    -1.11181866
H     -0.49021909     0.78720720     0.16816941
H     -0.93211712    -0.86197960    -0.21458208
H      2.20020334    -0.40956908     2.65963415
H      2.56438629     0.16664437     1.04813216
H      1.02715858     2.13680576     1.38382239
H      0.57647364     1.51566432     2.97577228
H      2.23304493     2.06029076     2.66896093
H     -0.03268674    -1.26351018     3.33984960
H     -1.33068480    -1.48980783     2.08422114
H      0.27253587    -2.84677863     0.67260142
H      1.56893698    -2.62488627     1.93066319
      19
Molecule       2574 -1755.17096773   CCC1(CC)CO1
C      0.15819423     1.24411595     0.75752762
C      0.01530786    -0.09740942     0.02689428
C     -1.37922731    -0.69926869     0.12179129
C     -2.48711980     0.07493513    -0.58071447
C     -3.88876964    -0.53000627    -0.47169883
C     -1.50031163    -2.14264596     0.38273882
O     -1.70560186    -1.19297757     1.43384776
H      1.19839208     1.58264992     0.74112835
H     -0.44953647     2.03037376     0.29967272
H     -0.14930891     1.14245058     1.80261733
H      0.28121461     0.01906832    -1.03170433
H      0.72634677    -0.81291413     0.45348236
H     -2.50448692     1.08792872    -0.16054813
H     -2.20474770     0.19187402    -1.63518493
H     -4.63764425     0.17083470    -0.85134864
H     -3.98205878    -1.45355374    -1.05137243
H     -4.12709059    -0.75466684     0.57141678
H     -2.38752964    -2.69200306     0.07528999
H     -0.59715419    -2.74637814     0.46978024
      19
Molecule       2575 -1748.85947749   CCC1(CC1)OC
C      0.59254104    -0.14462163     1.40974545
C      0.07213341    -0.17382173    -0.03136548
C     -1.34955629    -0.69769194    -0.13073735
C     -1.83978732    -1.33016294    -1.41059433
C     -1.59422049    -2.17556865    -0.17425084
O     -2.30190567     0.00308103     0.62877172
C     -2.63200802     1.28171564     0.12376868
H      1.60468179     0.26843074     1.45610667
H     -0.05725152     0.46538503     2.04316429
H      0.61724127    -1.15207085     1.83791441
H      0.12861259     0.83180852    -0.46812761
H      0.71634577    -0.80588970    -0.65329983
H     -2.87353177    -1.15406937    -1.68637814
H     -1.15540354    -1.41770581    -2.24782008
H     -0.73745183    -2.84079857    -0.16020968
H     -2.46550615    -2.53920749     0.35759614
H     -1.79244024     1.98820592     0.18694782
H     -2.96427852     1.23196001    -0.92299590
H     -3.45106984     1.66256511     0.73893056
      19
Molecule       2576 -1752.34090002   CCC1(CO)CC1
C      0.22901073    -1.03061269     1.85253182
C      0.00986541    -0.47560348     0.43961657
C     -1.40143425    -0.67173941    -0.09729338
C     -2.49142955     0.07893259     0.63311849
O     -2.21909839     1.47303319     0.54005527
C     -1.57717826    -0.84082426    -1.58652150
C     -1.77221617    -2.02146258    -0.66624215
H      1.27328698    -0.91344783     2.15874733
H     -0.38680166    -0.50986218     2.59275745
H     -0.01850175    -2.09652266     1.90311139
H      0.24226591     0.59489443     0.42441853
H      0.71441071    -0.95842844    -0.24839616
H     -3.46712949    -0.16473067     0.18281237
H     -2.53138710    -0.24120854     1.68612910
H     -2.83081746     1.93675505     1.11908889
H     -2.45430340    -0.40259527    -2.05063851
H     -0.68925599    -0.81866077    -2.20936689
H     -1.01233687    -2.79603775    -0.65880641
H     -2.78060331    -2.39314066    -0.51453181
      18
Molecule       2577 -1630.63104594   CCC1(CO)CN1
C      0.08072105     0.62049311     0.93307030
C      0.31598535    -0.73324945     0.24791493
C      0.67150735    -0.63917862    -1.22718091
C      1.97193023     0.06843543    -1.58691380
O      1.83018342     1.47765606    -1.54853680
C      0.14725406    -1.67101470    -2.15780309
N     -0.39589925    -0.29832749    -2.19625689
H      0.95464576     1.26892403     0.84621233
H     -0.76234253     1.15140767     0.47732001
H     -0.14956063     0.47869017     1.99350177
H      1.12097709    -1.27083849     0.76624335
H     -0.58096354    -1.35771428     0.35390626
H      2.76030677    -0.18773517    -0.87105708
H      2.30372384    -0.26377472    -2.58222153
H      1.05354220     1.66562347    -2.09134005
H      0.71955117    -1.96029317    -3.03519753
H     -0.47618186    -2.46098028    -1.74683343
H     -1.29704776    -0.27380181    -1.72455637
      17
Molecule       2578 -1567.44335245   CCC1(CO)CO1
C     -0.56796514     0.73588477    -0.52444436
C     -0.35680649    -0.63099730     0.14106145
C      0.73727171    -0.65121925     1.19376729
C      0.54150904     0.17079905     2.45866258
O      0.71270085     1.55745323     2.21978856
C      1.69028596    -1.77135093     1.23655982
O      2.08055508    -0.51385924     0.67791613
H      0.35217494     1.06291989    -1.01847688
H     -1.35373239     0.67209178    -1.28327489
H     -0.84475038     1.50059979     0.20364080
H     -1.28983460    -0.96882213     0.61074801
H     -0.10789604    -1.37238999    -0.62630714
H     -0.47557029     0.04451285     2.84462698
H      1.23995250    -0.18249156     3.23209106
H      1.57049314     1.64913714     1.78780650
H      2.17882535    -2.03875387     2.17281861
H      1.59064248    -2.58573444     0.52028645
      17
Molecule       2579 -1560.86579820   COC1(CO)CC1
C      1.17145941    -0.69245046    -1.12219682
O      0.31140726    -0.23767039    -0.08958984
C      0.62291861    -0.72334582     1.19571253
C      1.79819576    -0.00505898     1.82163437
O      1.58691305     1.39434536     1.84791623
C     -0.57077313    -1.07343951     2.02680224
C      0.33898288    -2.16922885     1.50337084
H      1.18054248    -1.78863662    -1.18399119
H      0.78036177    -0.28524282    -2.05742916
H      2.20435268    -0.34313811    -0.99139895
H      1.93155979    -0.33921494     2.85581190
H      2.72676918    -0.25389741     1.28023602
H      1.16015400     1.61127025     1.01004258
H     -0.54772994    -0.83223890     3.08355918
H     -1.53928211    -0.96819581     1.55229701
H     -0.04334540    -2.78431684     0.69637734
H      0.98818210    -2.69030271     2.19927055
      17
Molecule       2580 -1566.93757982   OCC1(CO)CC1
O      0.30221443     1.19897898    -0.42401821
C      0.05886945    -0.05448908     0.18582327
C     -1.38955623    -0.50239936     0.07920837
C     -2.35192134     0.27013583     0.94787282
O     -2.30728058     1.65037954     0.56287955
C     -1.87675543    -0.99171469    -1.26139566
C     -1.67766643    -1.97012300    -0.13205783
H     -0.42589024     1.77287377    -0.15111981
H      0.70896646    -0.77881988    -0.31817203
H      0.35367898    -0.04521943     1.25090693
H     -3.37194273    -0.12633774     0.83436502
H     -2.06581943     0.16307658     2.00567536
H     -2.73415361     2.17399310     1.24733745
H     -2.89249740    -0.75068962    -1.55623805
H     -1.16525702    -0.99415369    -2.07947544
H     -0.83218617    -2.64816135    -0.17770137
H     -2.55728016    -2.39491398     0.34119337
      16
Molecule       2581 -1445.03759037   OCC1(CO)CN1
O      0.26746507     1.22927677     0.28995289
C      0.09239944    -0.09862101    -0.17049956
C     -1.36112680    -0.53419916    -0.13951916
C     -2.27121966     0.19065857    -1.11032988
O     -2.37287778     1.57446989    -0.76593830
C     -1.71123570    -1.89452514     0.33599754
N     -2.00209506    -0.72122656     1.17949151
H     -0.41599799     1.75937344    -0.14475653
H      0.48615772    -0.22593671    -1.19353765
H      0.69018330    -0.74105831     0.48733767
H     -1.86584488     0.16155786    -2.12696140
H     -3.26279506    -0.28043504    -1.12144929
H     -2.74059304     1.59243525     0.12718044
H     -2.58647312    -2.40255759    -0.06038234
H     -0.89971629    -2.55722897     0.62553189
H     -1.30088926    -0.63075623     1.91126562
      15
Molecule       2582 -1380.25037524   OCC1(CO)CO1
O      0.27388677     1.26726884     0.26961880
C      0.09808812    -0.08073297    -0.11370784
C     -1.35487496    -0.51910189    -0.13393642
C     -2.27847036     0.24164984    -1.06387212
O     -2.35844236     1.62272985    -0.70782899
C     -1.72370247    -1.87859331     0.28198740
O     -1.94699263    -0.77207925     1.15608774
H     -0.40309879     1.78343955    -0.18909128
H      0.53005523    -0.27980992    -1.11104125
H      0.64586510    -0.69275426     0.60999179
H     -1.89625353     0.21905652    -2.08972555
H     -3.27439547    -0.22076564    -1.05804992
H     -2.69577089     1.65610507     0.19598391
H     -2.61928713    -2.34640510    -0.12568327
H     -0.94419304    -2.57160299     0.59538737
      17
Molecule       2583 -1659.91377531   CCC1(CC1)C#C
C      0.18098049     1.47471868     0.25496217
C     -0.14561309     0.03044704    -0.13538122
C      0.67252787    -0.47910980    -1.32000748
C      2.06364761    -1.03494453    -1.04425358
C      0.95064898    -1.97222599    -1.41482182
C      0.47686503     0.23114453    -2.55719376
C      0.29514486     0.83439830    -3.58270389
H      1.23220357     1.57746368     0.54403822
H     -0.00271551     2.15468152    -0.58207770
H     -0.43481514     1.79990561     1.09898536
H      0.03628354    -0.63580555     0.71661355
H     -1.21154315    -0.05637024    -0.37799771
H      2.83778304    -0.84225406    -1.77704557
H      2.40035304    -1.01730433    -0.01296569
H      0.52373222    -2.60035091    -0.64015082
H      0.96335781    -2.41652360    -2.40279274
H      0.14085680     1.36291481    -4.49034604
      16
Molecule       2584 -1578.27416588   CCC1(CC1)C#N
C      0.07048471     1.48999073    -0.26585770
C     -0.04743413     0.03638292     0.20139334
C     -1.45979057    -0.52892642     0.07994869
C     -1.92110622    -1.09274525    -1.25704485
C     -1.64950796    -2.02584163    -0.11478720
C     -2.45550520     0.14831500     0.87445981
N     -3.24054596     0.70259237     1.51938856
H      1.09801243     1.84864222    -0.15676071
H     -0.21371094     1.59169754    -1.31825626
H     -0.57944967     2.14554191     0.32165464
H      0.61898332    -0.60318971    -0.38894080
H      0.28137277    -0.04931798     1.24371707
H     -2.95044202    -0.92608568    -1.55035253
H     -1.20411524    -1.04410817    -2.06929037
H     -0.74534958    -2.62404815    -0.13508678
H     -2.49364529    -2.49566581     0.37536232
      16
Molecule       2585 -1533.56976380   CCC1(CN1)C#C
C     -0.29642888     1.47187172    -0.04534814
C      0.18501982     0.02078396     0.05677559
C      0.80079459    -0.50216753    -1.23653325
C      0.62560110    -1.94529081    -1.58345179
N     -0.10402032    -0.92072166    -2.33944925
C      2.00337744     0.17687080    -1.65971454
C      3.01645310     0.74738877    -1.96592245
H      0.53232262     2.13767691    -0.30211906
H     -1.06422673     1.58277002    -0.81818024
H     -0.72293146     1.80756202     0.90439279
H      0.92610296    -0.06798130     0.85991243
H     -0.65083718    -0.63659495     0.32796828
H      1.40169707    -2.45751022    -2.14344550
H      0.08629877    -2.56556683    -0.87150712
H     -1.06577752    -0.86638823    -2.00911214
H      3.90724311     1.24770102    -2.25513003
      15
Molecule       2586 -1450.91547156   CCC1(CN1)C#N
C     -0.26979587     1.48549165    -0.05140238
C      0.18467295     0.02588937     0.05677467
C      0.79113948    -0.51359858    -1.23230806
C      0.62287605    -1.95489559    -1.58902599
N     -0.08739818    -0.92337708    -2.35026374
C      2.00653991     0.15959630    -1.65233732
N      2.98670843     0.70033785    -1.94091653
H      0.57147630     2.14020308    -0.29688959
H     -1.02905848     1.61009926    -0.83018257
H     -0.69829258     1.82543504     0.89540702
H      0.92003966    -0.07744005     0.86313441
H     -0.66254422    -0.61863366     0.32115587
H      1.40538360    -2.46973460    -2.13703936
H      0.07276276    -2.56882067    -0.88058970
H     -1.05650414    -0.85751910    -2.04579297
      15
Molecule       2587 -1471.05601548   CCC1(CO1)C#C
C     -0.34317272     1.44247177    -0.06878676
C      0.22241071     0.02748755     0.08804050
C      0.84100233    -0.50151925    -1.19561735
C      0.66702659    -1.91707756    -1.58298914
O     -0.10808307    -0.89949383    -2.20716265
C      1.99873132     0.21295016    -1.68638176
C      2.96532353     0.82280434    -2.05900096
H      0.44215749     2.15018420    -0.35001126
H     -1.11320076     1.46382627    -0.84545415
H     -0.79180078     1.78610146     0.86758376
H      0.98425608     0.00706030     0.87638284
H     -0.57244900    -0.66457799     0.38567704
H      1.41363489    -2.39372481    -2.21546104
H      0.12355005    -2.58141358    -0.91163106
H      3.81752573     1.35637456    -2.40087628
      14
Molecule       2588 -1387.19627755   CCC1(CO1)C#N
C      0.04881712     1.46480859     0.30405613
C     -0.03323426     0.03005917    -0.22754416
C     -1.42936263    -0.55462817    -0.12020366
C     -1.65961303    -1.97058101     0.23167414
O     -1.85845792    -0.93704744     1.19218291
C     -2.45163009     0.11645281    -0.91150442
N     -3.23504740     0.66302878    -1.56210185
H      1.07165099     1.84307428     0.22824292
H     -0.60233617     2.13557022    -0.26468169
H     -0.25423040     1.50515830     1.35417128
H      0.28110920    -0.00849359    -1.27712730
H      0.63833203    -0.62442143     0.33745378
H     -2.56153943    -2.47213747    -0.11239606
H     -0.79189619    -2.60728674     0.39573586
      15
Molecule       2589 -1447.80427962   CNC1(CC1)C#N
C      0.22967010     1.37853614     0.25806497
N     -0.21277345     0.08104099    -0.24453816
C      0.61560265    -0.48084526    -1.27540926
C      2.02606991    -1.00882907    -0.99015706
C      0.90041913    -1.96537999    -1.26930303
C      0.42181974     0.14330891    -2.56948719
N      0.28834252     0.65403607    -3.59857007
H      1.25703638     1.37871903     0.65803344
H      0.18387997     2.11377736    -0.55139414
H     -0.45297968     1.70653450     1.04603780
H     -0.33251028    -0.58451385     0.50827798
H      2.79212678    -0.87676072    -1.74510174
H      2.36752983    -0.90540709     0.03392432
H      0.48241644    -2.53087779    -0.44270881
H      0.88408095    -2.48595711    -2.21906890
      15
Molecule       2590 -1465.20511719   COC1(CC1)C#C
C      0.14975988     1.29198518     0.19446596
O     -0.19575848    -0.03003795    -0.18482543
C      0.58683848    -0.54302642    -1.22411973
C      1.93678001    -1.13683786    -0.84777795
C      0.77289917    -2.03741616    -1.17332604
C      0.44220551     0.11148859    -2.50145161
C      0.31406523     0.67730206    -3.55529363
H      1.19127803     1.35253184     0.54089775
H      0.01366469     1.99713378    -0.63550544
H     -0.51817884     1.56618963     1.01367355
H      2.74966943    -1.05400151    -1.55926027
H      2.21741899    -1.04103953     0.19498474
H      0.27551682    -2.53492135    -0.34900615
H      0.77584625    -2.57707836    -2.11238842
H      0.19697105     1.16758344    -4.48990014
      14
Molecule       2591 -1382.26781818   COC1(CC1)C#N
C      0.15267436     1.30276445     0.18257719
O     -0.19810126    -0.02472257    -0.19119319
C      0.58719464    -0.55268136    -1.20801276
C      1.94391352    -1.14131462    -0.85131384
C      0.78264138    -2.04596603    -1.16744040
C      0.44088708     0.09459984    -2.49771353
N      0.32066633     0.63346941    -3.51415606
H      1.19209347     1.35752948     0.53268934
H      0.02053631     2.00184605    -0.65287929
H     -0.51967062     1.58172455     0.99552153
H      2.74956993    -1.05207656    -1.57014720
H      2.23169395    -1.03824400     0.18853991
H      0.28787308    -2.54276599    -0.34142147
H      0.77885077    -2.58395613    -2.10740486
      14
Molecule       2592 -1325.58677038   NCC1(CN1)C#N
N      0.19680317     1.44446738    -0.11571679
C     -0.07262105     0.02888314     0.09584690
C      0.77809237    -0.51693446     1.23233636
C      1.15690801    -1.96142305     1.22939911
N      2.17281873    -0.94029250     0.96393988
C      0.59095962     0.14163218     2.51143865
N      0.40684693     0.63241882     3.54114976
H      1.12737308     1.58825072    -0.49383334
H     -0.46192880     1.84009723    -0.77668685
H     -1.13026654    -0.07725343     0.36246168
H      0.10258724    -0.61945550    -0.78232163
H      1.26845638    -2.48284104     2.17427426
H      0.78155378    -2.56647242     0.40800899
H      2.35239082    -0.87457497    -0.03631112
      13
Molecule       2593 -1262.30369544   NCC1(CO1)C#N
N      0.27005846     1.41373888    -0.15220506
C     -0.12498635     0.03770886     0.11608544
C      0.71407933    -0.51826305     1.24989943
C      1.14827340    -1.92897522     1.26281969
O      2.05307203    -0.89263747     0.89325677
C      0.59886184     0.17158652     2.52557889
N      0.47829074     0.69301505     3.54938056
H      1.19884876     1.43572914    -0.56120362
H     -0.36297394     1.84479223    -0.81615921
H     -1.17785454     0.02861572     0.42020386
H     -0.01895798    -0.65525860    -0.73463347
H      1.35229270    -2.41348527     2.21487555
H      0.82157876    -2.58179533     0.45510039
      15
Molecule       2594 -1471.88181794   OCC1(CC1)C#C
O      0.13418031     1.31569486    -0.35473355
C     -0.00187669     0.00047774     0.14376182
C     -1.42993132    -0.52528393     0.04520970
C     -1.88271696    -1.13683151    -1.27008307
C     -1.63649686    -2.02582441    -0.08601081
C     -2.37939893     0.24491721     0.80352252
C     -3.12516310     0.93990549     1.44443050
H     -0.48865035     1.86854651     0.13169256
H      0.65732238    -0.62857591    -0.46337640
H      0.33668324    -0.07034316     1.18924509
H     -2.90732539    -0.96332992    -1.57595239
H     -1.16070529    -1.13517487    -2.07916819
H     -0.74567781    -2.64536349    -0.07904129
H     -2.49049742    -2.45778185     0.42157824
H     -3.80225045     1.53091643     2.01001077
      14
Molecule       2595 -1389.40009081   OCC1(CC1)C#N
O      0.15077603     1.31060902    -0.41837165
C     -0.00014393     0.02304497     0.13819624
C     -1.42735208    -0.50758751     0.03793969
C     -1.89070829    -1.12706090    -1.26990306
C     -1.65278968    -2.00735572    -0.07997484
C     -2.38337493     0.26646176     0.78759614
N     -3.11082184     0.92743522     1.39909254
H     -0.34761871     1.93263926     0.12357897
H      0.65694364    -0.63858901    -0.43551819
H      0.32771980    -0.00831043     1.18780170
H     -2.91324438    -0.94650665    -1.57810231
H     -1.16556918    -1.12840641    -2.07584176
H     -0.76491476    -2.63004916    -0.06035791
H     -2.51048309    -2.42683047     0.43166570
      14
Molecule       2596 -1345.29621529   OCC1(CN1)C#C
O      0.11547996     1.34687612     0.33024088
C     -0.00885347     0.03668381    -0.18409883
C     -1.41869257    -0.51912680    -0.03183608
C     -1.58238002    -1.97525561     0.26035974
N     -1.86114600    -0.98471171     1.30227179
C     -2.40541193     0.19918384    -0.80315038
C     -3.16788366     0.84358495    -1.47411121
H     -0.53225670     1.89670887    -0.12652549
H      0.28688457    -0.01393779    -1.24338765
H      0.68847157    -0.58526088     0.38833402
H     -2.45432744    -2.49805139    -0.11977046
H     -0.67714288    -2.57533327     0.32023769
H     -1.07859666    -0.91014738     1.94917984
H     -3.86691842     1.39092474    -2.05717108
      13
Molecule       2597 -1261.83431836   OCC1(CN1)C#N
O      0.14342851     1.32756668     0.48982544
C     -0.00431396     0.07518198    -0.14250237
C     -1.41450711    -0.48660902    -0.00920518
C     -1.60346087    -1.95170431     0.21933517
N     -1.87523543    -0.99871423     1.29376405
C     -2.40579611     0.26679253    -0.75240240
N     -3.14104830     0.90461249    -1.37652721
H     -0.38692962     1.97447138     0.01067987
H      0.27447416     0.11399310    -1.20578209
H      0.69015929    -0.60603881     0.36110092
H     -2.47908244    -2.44729615    -0.18717251
H     -0.70263406    -2.55973506     0.25335465
H     -1.10429972    -0.95079097     1.95672987
      13
Molecule       2598 -1281.64541981   OCC1(CO1)C#C
O      0.15307141     1.30018843     0.32011628
C      0.02321092     0.00988240    -0.23475895
C     -1.40362708    -0.50386633    -0.13356220
C     -1.65063646    -1.90445519     0.26477823
O     -1.77088504    -0.85864019     1.22242108
C     -2.40551148     0.21551927    -0.88145323
C     -3.21590795     0.81687001    -1.53346569
H     -0.15307906     1.24625713     1.23286218
H      0.32054285     0.08936777    -1.28482881
H      0.68537883    -0.71748099     0.25880182
H     -2.58414201    -2.37750630    -0.03258000
H     -0.80256434    -2.57494622     0.39983204
H     -3.93637610     1.35432897    -2.09938105
      12
Molecule       2599 -1197.10106905   OCC1(CO1)C#N
O      0.10862488     1.32851432     0.25317823
C      0.02705509     0.00644300    -0.22334625
C     -1.38968725    -0.53351217    -0.13954953
C     -1.65555977    -1.93134140     0.25312710
O     -1.81529124    -0.87121227     1.19101201
C     -2.38470190     0.16759291    -0.93358307
N     -3.15854072     0.71844847    -1.59107188
H     -0.17140887     1.32531686     1.17579557
H      0.35803147     0.02778173    -1.26620877
H      0.68071215    -0.68100898     0.33347258
H     -2.57519651    -2.40870140    -0.07699946
H     -0.80905553    -2.59332050     0.42732312
      17
Molecule       2600 -1638.22767557   CCC1(CC1)C=O
C      0.22268641     1.46082361     0.32143476
C     -0.17506760     0.05141598    -0.13439234
C      0.64490775    -0.46195813    -1.30477626
C      2.06598249    -0.96511517    -1.07165435
C      0.99407943    -1.94765911    -1.39666394
C      0.41067638     0.18139832    -2.62075400
O     -0.40127792     1.04821819    -2.83683949
H      1.27545497     1.49799422     0.62179214
H      0.07037412     2.18392905    -0.48299638
H     -0.38082432     1.77451777     1.17865584
H     -0.07284846    -0.65083276     0.70148187
H     -1.23193525     0.04710642    -0.42345037
H      2.81550133    -0.74936573    -1.82621623
H      2.42820072    -0.90730067    -0.05129496
H      0.60170968    -2.57682212    -0.60583291
H      0.99841046    -2.41033920    -2.37817489
H      1.05695258    -0.21491351    -3.44100277
      16
Molecule       2601 -1512.23695189   CCC1(CN1)C=O
C     -0.39178002     1.47174910    -0.02816926
C      0.17333257     0.04942106     0.08502057
C      0.79091644    -0.45462179    -1.20392729
C      0.62558079    -1.89111753    -1.60549808
N     -0.06120760    -0.84539486    -2.35563605
C      2.06476614     0.19073497    -1.64629524
O      2.72657435     0.93325566    -0.96444075
H      0.40008977     2.18421641    -0.27110541
H     -1.15951474     1.53692538    -0.80686616
H     -0.84789827     1.78130103     0.91663244
H      0.94167680     0.02442869     0.86516884
H     -0.61702103    -0.64578575     0.39365619
H      1.41419230    -2.40484006    -2.14926366
H      0.06331054    -2.51834348    -0.91860881
H     -1.03785071    -0.79017166    -2.07513312
H      2.36416035    -0.08659708    -2.68134707
      15
Molecule       2602 -1448.59807909   CCC1(CO1)C=O
C     -0.46114106     1.44162736    -0.05438160
C      0.19542583     0.06551107     0.11487480
C      0.82320861    -0.43867685    -1.16397360
C      0.66861229    -1.84172898    -1.61524469
O     -0.06741672    -0.80375831    -2.23726980
C      2.05454380     0.25511815    -1.66717680
O      2.71961830     1.01920035    -1.01575268
H      0.27934384     2.19756018    -0.32852565
H     -1.22853923     1.40951627    -0.83344368
H     -0.93611573     1.75760174     0.87855051
H      0.98019085     0.11559966     0.87732722
H     -0.54580031    -0.66546446     0.45381141
H      1.43400633    -2.31194471    -2.23239621
H      0.09979227    -2.51818533    -0.97901154
H      2.30369338    -0.00560102    -2.72024044
      15
Molecule       2603 -1442.89903810   COC1(CC1)C=O
C      0.11024211     1.28652236     0.21734036
O     -0.21600418    -0.05280760    -0.13918156
C      0.51579284    -0.56494183    -1.19446177
C      1.93250454    -1.08049710    -0.92202076
C      0.81037754    -2.04927422    -1.11677799
C      0.26706500    -0.00743939    -2.54957707
O     -0.48523285     0.90085393    -2.79906472
H      1.17670141     1.38285110     0.46566837
H     -0.14122846     1.98526170    -0.58554422
H     -0.48272913     1.52086592     1.10384285
H      2.68221385    -0.97795401    -1.69902427
H      2.28980904    -0.91609358     0.08764799
H      0.40133517    -2.53713784    -0.24035527
H      0.76747485    -2.62925265    -2.03209756
H      0.85792312    -0.51249732    -3.35060747
      15
Molecule       2604 -1451.55113866   OCC1(CC1)C=O
O      0.15510559     1.29819837    -0.28169843
C      0.04958120    -0.05338786     0.11205460
C     -1.38140154    -0.56272402     0.08215500
C     -1.97740011    -1.08989729    -1.22182368
C     -1.65179810    -2.04713363    -0.12805000
C     -2.32542753     0.16405383     0.95677880
O     -2.03926493     1.15365477     1.59503543
H     -0.34005299     1.79987476     0.37870663
H      0.66169320    -0.63635425    -0.58481516
H      0.46060973    -0.21111673     1.12154229
H     -3.02084141    -0.87482889    -1.42669176
H     -1.32850234    -1.03597710    -2.08838622
H     -0.77691615    -2.68013901    -0.22944081
H     -2.46766477    -2.49812285     0.42739158
H     -3.35725657    -0.25482778     0.99133321
      14
Molecule       2605 -1324.86638950   OCC1(CN1)C=O
O      0.13668855     1.39146466     0.37272476
C      0.03736881     0.06346721    -0.09538440
C     -1.37715269    -0.48041763    -0.01650978
C     -1.59172331    -1.94677664     0.19284283
N     -1.93408077    -1.01081581     1.25347550
C     -2.39882329     0.28182871    -0.78922742
O     -2.14188697     1.25703674    -1.45708331
H     -0.37790162     1.92806741    -0.24328395
H      0.39277997    -0.02775356    -1.13316893
H      0.69770032    -0.54540895     0.53299984
H     -2.43581049    -2.44879447    -0.27273369
H     -0.69315744    -2.55349605     0.27893987
H     -1.20975155    -0.97806135     1.96750316
H     -3.43571085    -0.10349578    -0.69137628
      13
Molecule       2606 -1259.77922485   OCC1(CO1)C=O
O      0.17129462     1.33706961     0.30630033
C      0.07143028    -0.03380616    -0.00418512
C     -1.36195862    -0.52966817    -0.04083671
C     -1.68324379    -1.95669067     0.18119138
O     -1.95915667    -0.99677765     1.18358246
C     -2.32777776     0.25204638    -0.87358605
O     -2.00378463     1.16558754    -1.59458903
H     -0.25154137     1.81173936    -0.42014693
H      0.54328517    -0.27107852    -0.97102885
H      0.60821969    -0.58239904     0.77555412
H     -2.55103046    -2.40603319    -0.30072222
H     -0.85662760    -2.63649694     0.38496148
H     -3.38608329    -0.06694592    -0.76273276
      10
Molecule       2607 -1157.14126606   C#CC#CCC#N
C      0.01331092    -3.78420051    -0.01838717
C      0.01936612    -2.57746027    -0.01196306
C      0.02400000    -1.21678383    -0.00469562
C      0.02974468    -0.00903511     0.00173993
C      0.01504041     1.44875961     0.00971033
C      1.35983514     2.04087075     0.00004066
N      2.40905528     2.52195853    -0.00740237
H      0.01171680    -4.84630600    -0.02408035
H     -0.53530387     1.82894991    -0.86116270
H     -0.51851573     1.81951531     0.89497854
      11
Molecule       2608 -1240.82341881   C#CCC#CC#C
C     -0.09614511    -1.23185335    -0.00360597
C     -0.03485984    -0.03336333     0.00226953
C      0.02540967     1.42946871     0.00952624
C      1.38817281     1.95652418    -0.00066277
C      2.51145861     2.40249341    -0.00899551
C      3.77647788     2.90434332    -0.01837396
C      4.89825930     3.35042940    -0.02668606
H     -0.14473539    -2.29269303    -0.00888937
H     -0.52220407     1.82259958    -0.85871944
H     -0.50548900     1.81322187     0.89222804
H      5.88525757     3.74156336    -0.03400837
      10
Molecule       2609 -1153.48916095   C#CCC#CC#N
C     -0.07105996    -1.22725251    -0.00383397
C     -0.02425322    -0.02859747     0.00215111
C      0.02137952     1.43335825     0.00954048
C      1.38152130     1.96620445    -0.00057529
C      2.50198418     2.41344262    -0.00886072
C      3.76987737     2.92080828    -0.01822742
N      4.84741073     3.35411265    -0.02617717
H     -0.10955900    -2.28885992    -0.00917176
H     -0.52207698     1.82916046    -0.85968817
H     -0.50536611     1.81977634     0.89315814
       9
Molecule       2610 -1068.26898249   N#CCC#CC#N
N     -0.11358816    -1.17537333    -0.00314840
C     -0.04755058    -0.02334476     0.00238606
C      0.01460202     1.44336659     0.00964955
C      1.37956326     1.95625198    -0.00061009
C      2.50128195     2.39709227    -0.00893961
C      3.77166110     2.90020722    -0.01835214
N      4.84963038     3.33105136    -0.02632055
H     -0.53317498     1.82360464    -0.86237043
H     -0.51642232     1.81418710     0.89597034
      15
Molecule       2611 -1515.81375587   C#CCCCC#C
C     -0.04740031    -1.23003387    -0.00460142
C     -0.04432191    -0.02817336     0.00256278
C     -0.00758792     1.42864514     0.01071857
C      1.42745616     1.99054234    -0.00100252
C      1.43672851     3.53165920     0.00794322
C      2.78324329     4.08889700    -0.00284137
C      3.90378680     4.52343527    -0.01225055
H     -0.06112779    -2.29159358    -0.01089489
H     -0.55832265     1.81318162    -0.85826807
H     -0.53996709     1.80289217     0.89549274
H      1.97492936     1.61570807     0.86896816
H      1.95655830     1.62600273    -0.88657491
H      0.87903675     3.90606458    -0.86103252
H      0.89738777     3.89577717     0.89272694
H      4.88962493     4.91737202    -0.02081406
      14
Molecule       2612 -1433.77128536   C#CCCCC#N
C     -0.02957332    -1.22582177    -0.00420225
C     -0.03486283    -0.02434897     0.00236667
C     -0.00637102     1.43230342     0.01032821
C      1.42843374     1.99456366    -0.00125076
C      1.42606102     3.53549772     0.00751354
C      2.77460476     4.09708990    -0.00291575
N      3.84753912     4.52582944    -0.01185758
H     -0.03667965    -2.28766114    -0.00977140
H     -0.55720706     1.81512594    -0.85926939
H     -0.53915064     1.80519619     0.89535019
H      1.97610410     1.62253565     0.86930274
H      1.95805064     1.63245501    -0.88702431
H      0.88296229     3.92029597    -0.86402773
H      0.90093936     3.91033388     0.89426140
      13
Molecule       2613 -1303.66158953   C#CCNCC#N
C      0.24075435    -0.65647256     0.80082021
C      0.04129679     0.31075935     0.11447384
C     -0.13608213     1.50758681    -0.71760433
N      1.04641177     2.36670145    -0.83721723
C      1.50718258     2.88297347     0.45102388
C      2.70126986     3.71303291     0.27928622
N      3.65611253     4.35010210     0.15191381
H      0.39941278    -1.51753005     1.40251515
H     -0.43450440     1.21295005    -1.72946504
H     -0.95886949     2.11443367    -0.31870801
H      1.79902169     1.84360790    -1.27432860
H      0.71244132     3.50464639     0.88232007
H      1.73441122     2.09889820     1.19254679
      13
Molecule       2614 -1316.81669804   C#CCOCC#C
C     -0.03920658    -1.19056528    -0.00402402
C      0.01058004     0.00889466     0.00190237
C      0.03282412     1.46416691     0.00953534
O      1.37228168     1.92533733    -0.00074836
C      1.43422667     3.34061681     0.00622397
C      2.82329039     3.77505827    -0.00466787
C      3.95918294     4.16347788    -0.01340359
H     -0.07374238    -2.25195516    -0.00932022
H     -0.51444219     1.84970163    -0.86824409
H     -0.49757073     1.84016625     0.90169042
H      0.90774081     3.75390082    -0.87163912
H      0.92457873     3.74444611     0.89830911
H      4.96688713     4.49849656    -0.02121475
      12
Molecule       2615 -1232.84463591   C#CCOCC#N
C      0.01970904    -1.17971022    -0.00445425
C      0.04010268     0.02028990     0.00175336
C      0.02807339     1.47379994     0.00967244
O      1.36394029     1.96267256    -0.00044522
C      1.40030294     3.36905939     0.00677347
C      2.79607056     3.81330008    -0.00414864
N      3.88399719     4.19885687    -0.01245162
H      0.01032774    -2.24193944    -0.01000504
H     -0.52122185     1.85094840    -0.86922754
H     -0.50431939     1.84143699     0.90288732
H      0.88927991     3.79383736    -0.87323043
H      0.90619983     3.78429329     0.90088223
      13
Molecule       2616 -1350.74613503   N#CCCCC#N
N     -0.05401981    -1.17655263    -0.00407327
C     -0.04378888    -0.02144034     0.00237340
C     -0.01036143     1.43898767     0.01021508
C      1.42834789     1.98999978    -0.00110137
C      1.42617253     3.53064589     0.00741399
C      2.77727682     4.08598636    -0.00272624
N      3.85170008     4.51021179    -0.01125347
H     -0.56576945     1.80416089    -0.86189698
H     -0.54816623     1.79433409     0.89728483
H      1.97354416     1.61676629     0.87009592
H      1.95605723     1.62639798    -0.88701639
H      0.88503079     3.91635914    -0.86483130
H      0.90239569     3.90666022     0.89434950
      12
Molecule       2617 -1217.87853508   N#CCNCC#N
N     -0.01919687    -1.15721359    -0.00054935
C     -0.01006667    -0.00274977    -0.00842565
C     -0.00508669     1.46124150     0.01247845
N      1.35865441     1.97725646    -0.05770453
C      1.38983470     3.43506893     0.01129916
C      2.76817452     3.92844358    -0.01091459
N      3.85320377     4.32290525    -0.00431875
H     -0.56347909     1.82233040    -0.86059367
H     -0.56706111     1.79242442     0.90494416
H      1.92227330     1.57940545     0.68646957
H      0.86240406     3.84016329    -0.86171652
H      0.89068304     3.85495834     0.90378304
      11
Molecule       2618 -1147.61755485   N#CCOCC#N
N     -0.03016070    -1.12652521    -0.00360849
C      0.00597699     0.02692584     0.00218797
C      0.00167376     1.49038370     0.01003129
O      1.33584574     1.95258723    -0.00014340
C      1.40009470     3.36311326     0.00668342
C      2.80448411     3.77463180    -0.00447469
N      3.90014566     4.13690638    -0.01296385
H     -0.55448950     1.84848289    -0.87106103
H     -0.53766372     1.83901431     0.90526768
H      0.89729862     3.79264212    -0.87455251
H      0.91415581     3.78327900     0.90178116
      11
Molecule       2619 -1208.13394053   O=CC#CCC#C
O     -0.06397770    -0.09780271     0.00210504
C     -0.01345233     1.11040392     0.00740321
C      1.20794493     1.87539573     0.00017084
C      2.20992324     2.54728208    -0.00553207
C      3.44080763     3.33469020    -0.01270826
C      3.22028835     4.78093461    -0.00291695
C      3.05118593     5.96882279     0.00497200
H     -0.93338494     1.72920167     0.01821390
H      4.05084667     3.04501092     0.85441776
H      4.03460569     3.05438459    -0.89407473
H      2.89849242     7.01987343     0.01184220
      10
Molecule       2620 -1123.87385156   O=CC#CCC#N
O     -0.06467408    -0.07578342     0.00233273
C     -0.01940089     1.13124097     0.00739324
C      1.20821685     1.89363593     0.00034459
C      2.21625698     2.55425315    -0.00529460
C      3.45512013     3.32381552    -0.01292372
C      3.23951275     4.77625878    -0.00320887
N      3.08354185     5.91975565     0.00431475
H     -0.93697667     1.75170093     0.01797239
H      4.06726392     3.05304553     0.85722612
H      4.05068405     3.06233631    -0.89730809
      11
Molecule       2621 -1218.30712404   O=CCC#CC#C
O      0.05400329    -0.14839214     0.11657815
C      0.04108427     1.01456280    -0.17580584
C      1.28648123     1.91035637    -0.11304401
C      1.32148024     2.89587406    -1.17701481
C      1.31443791     3.69820502    -2.08266164
C      1.31301951     4.60355212    -3.09821142
C      1.31104357     5.40704315    -3.99932642
H     -0.88485320     1.53659099    -0.49783932
H      1.26128055     2.41409820     0.86600125
H      2.17156356     1.26530119    -0.11537496
H      1.31023397     6.11327500    -4.79224186
      10
Molecule       2622 -1130.46583853   O=CCC#CC#N
O     -0.44652415     0.60867701     0.86337529
C      0.01920744     1.03746394    -0.15322846
C      1.33322549     1.83869082    -0.19071025
C      1.33356055     2.87550959    -1.20276243
C      1.28821836     3.73006362    -2.05507373
C      1.24922984     4.69810276    -3.01722120
N      1.21569820     5.52035151    -3.83687283
H     -0.44939357     0.86780968    -1.14475360
H      1.51777706     2.24474423     0.80913036
H      2.13787866     1.11746542    -0.39968589
      11
Molecule       2623 -1185.12254079   O=CCC#CC=O
O      0.07414631    -0.16763756     0.09204613
C      0.04717670     0.99346998    -0.20393353
C      1.27397302     1.91082920    -0.10862012
C      1.32444436     2.89883844    -1.16996263
C      1.34304993     3.70353260    -2.07030133
C      1.34492122     4.66815242    -3.14216783
O      2.33821832     5.20380426    -3.57541752
H     -0.87871731     1.49859861    -0.55246164
H      1.20749547     2.42503549     0.86281312
H      2.17510429     1.29001729    -0.07746908
H      0.33935523     4.89030305    -3.55299537
      14
Molecule       2624 -1365.73796375   N=COCCC#C
N     -0.10553664     1.30712178     0.00928973
C     -0.04430802     0.04702018     0.00217517
O     -1.17755177    -0.68203940     0.00899894
C     -1.01612513    -2.09891838    -0.00000230
C     -2.42069114    -2.70673960     0.01042332
C     -2.37829493    -4.16255783     0.00225523
C     -2.31120482    -5.36214917    -0.00481525
H      0.83365689     1.69949397     0.00255743
H      0.87034631    -0.56246847    -0.00953974
H     -0.47065992    -2.41890595    -0.89652707
H     -0.45341457    -2.42824260     0.88237162
H     -2.95455396    -2.34315917     0.89609553
H     -2.97163565    -2.33379758    -0.86077787
H     -2.26983926    -6.42321581    -0.01086595
      13
Molecule       2625 -1282.80003723   N=COCCC#N
N     -0.12721541     1.30741500     0.01034798
C     -0.04499907     0.05032045     0.00277348
O     -1.17369054    -0.69378452     0.00912843
C     -0.99624717    -2.10406187    -0.00048921
C     -2.40367180    -2.70880922     0.01019584
C     -2.36254562    -4.16773989     0.00159585
N     -2.30773097    -5.32151277    -0.00544435
H      0.80378586     1.71874166     0.00406437
H      0.87584429    -0.54881586    -0.00892352
H     -0.45158127    -2.42392671    -0.89746247
H     -0.43381236    -2.43383843     0.88180920
H     -2.94184301    -2.36268040     0.89852917
H     -2.95945723    -2.35279561    -0.86326095
      15
Molecule       2626 -1490.46237332   O=CCCCC#C
O     -0.66429120     0.85072824     0.81424950
C      0.03090170     1.03451039    -0.15056387
C      1.31700368     1.83002985    -0.15605526
C      1.28382297     2.96146976    -1.19609360
C      2.63288365     3.70241698    -1.29283685
C      2.61462875     4.77934966    -2.27459536
C      2.57102255     5.66067655    -3.09055389
H     -0.24755414     0.61258364    -1.14563467
H      1.49596158     2.21150473     0.85366254
H      2.13194656     1.13456347    -0.40724018
H      1.02837641     2.55682275    -2.18229792
H      0.49776722     3.67978713    -0.94014615
H      2.89797269     4.10792458    -0.30781498
H      3.42402349     2.98503116    -1.54808163
H      2.54494482     6.44288326    -3.80807847
      14
Molecule       2627 -1408.09359789   O=CCCCC#N
O     -0.06658787    -0.12493694    -0.12917683
C      0.00705294     1.07511394    -0.11539627
C      1.30145566     1.86155436    -0.13424309
C      1.32991701     2.88475505    -1.27988091
C      2.59977380     3.75742086    -1.23353006
C      2.64057721     4.73944097    -2.31494587
N      2.65387660     5.50997134    -3.17577789
H     -0.91149694     1.70740764    -0.08704765
H      1.37590547     2.39210130     0.82680157
H      2.13554970     1.15647119    -0.19756872
H      1.28392427     2.36816470    -2.24412173
H      0.44790040     3.53278800    -1.22789020
H      2.65943584     4.28981252    -0.27695554
H      3.49510354     3.12858065    -1.29920640
      14
Molecule       2628 -1362.07268094   O=CCNCC#C
O      0.00860962    -0.02870759    -0.54489958
C      0.27741435     1.06167673    -0.11452713
C      1.33262217     1.98124852    -0.70630918
N      0.98011922     3.37608841    -0.47559658
C      2.05501179     4.32902122    -0.76359921
C      2.51500254     4.35332368    -2.15821259
C      2.84990265     4.34507906    -3.31317515
H     -0.22892744     1.48659460     0.78162240
H      2.26433298     1.77247439    -0.15798106
H      1.51113344     1.70246867    -1.75505933
H      0.17161346     3.61845160    -1.04053824
H      1.70737609     5.32853601    -0.47744423
H      2.89965255     4.09631676    -0.10283643
H      3.15720661     4.34548079    -4.32988876
      13
Molecule       2629 -1277.59296366   O=CCNCC#N
O     -0.12518370    -0.03887144     0.21569338
C      0.01237839     1.10313552    -0.13180471
C      1.35286884     1.82191862    -0.17825927
N      1.35322955     2.83645706    -1.22175089
C      2.51937854     3.71193886    -1.17363929
C      2.47568160     4.70175085    -2.25364398
N      2.45393717     5.46688441    -3.11821746
H     -0.84584352     1.74132245    -0.43830770
H      1.46464762     2.33002754     0.79187248
H      2.15832263     1.07259646    -0.24174449
H      1.29549014     2.40222255    -2.13741905
H      2.51834595     4.24537187    -0.21488615
H      3.48681426     3.18251670    -1.23680758
      13
Molecule       2630 -1293.63524323   O=CCOCC#C
O     -0.17324839     0.17681879     0.58400830
C      0.07065384     1.06914799    -0.18273925
C      1.34881140     1.88967703    -0.13342672
O      1.29739496     2.83697551    -1.17021140
C      2.44809925     3.66220873    -1.21734582
C      2.32974186     4.61693550    -2.31006452
C      2.25794248     5.41493718    -3.20398774
H     -0.62187497     1.37200203    -0.99792951
H      1.42776586     2.36409908     0.85972398
H      2.21149573     1.20907764    -0.23444554
H      2.57218480     4.20034418    -0.26233910
H      3.35405797     3.04774247    -1.35407188
H      2.18858428     6.11858300    -3.99657832
      12
Molecule       2631 -1209.24965237   O=CCOCC#N
O     -0.19130062     0.18798317     0.54556419
C      0.06078248     1.08950804    -0.20617555
C      1.35456558     1.88687624    -0.14049802
O      1.31708582     2.85850331    -1.16234291
C      2.47231616     3.66098058    -1.19629515
C      2.34761265     4.63668671    -2.28257980
N      2.27838701     5.41684846    -3.13032712
H     -0.62837910     1.41812368    -1.01337716
H      1.44149101     2.34476937     0.85843655
H      2.20577467     1.19694643    -0.26100071
H      2.61487439     4.20411191    -0.24807163
H      3.37861063     3.05736791    -1.36577008
      14
Molecule       2632 -1386.14080663   O=CNCCC#C
O      0.47114391     0.88702266    -1.47364441
C      0.22346293     1.50583090    -0.46010572
N      1.09202862     1.67573415     0.57186616
C      2.43822063     1.12931590     0.54646088
C      3.41498572     1.99097533    -0.28723731
C      4.76881526     1.45564333    -0.26256363
C      5.87398413     0.98581075    -0.21282459
H     -0.75276328     1.99407327    -0.26810335
H      0.80724539     2.24928534     1.34903139
H      2.79821251     1.04231771     1.57444174
H      2.39248760     0.12660168     0.11519267
H      3.03956100     2.03083795    -1.31555628
H      3.41015684     3.01924531     0.09550114
H      6.85502480     0.58067290    -0.18592907
      13
Molecule       2633 -1303.86678512   O=CNCCC#N
O      0.56979803     1.02296600    -1.52237824
C      0.25927509     1.53496861    -0.46737815
N      1.09765035     1.65853938     0.59664946
C      2.45338437     1.14133782     0.56306771
C      3.37913944     2.00319232    -0.32822279
C      4.75455636     1.51616219    -0.30684769
N      5.83723947     1.11459336    -0.26462493
H     -0.74475315     1.95495613    -0.26383759
H      0.76248185     2.11392400     1.42967299
H      2.83675861     1.10727930     1.58483869
H      2.43656022     0.12110109     0.17023378
H      2.99671923     1.97854776    -1.35269822
H      3.36351295     3.04504126     0.00935057
      13
Molecule       2634 -1316.15216551   O=COCCC#C
O      0.14598559     0.04304906    -0.21066568
C      0.17838588     1.23474900    -0.24612319
O      0.87605238     1.97241229     0.64122808
C      0.88004222     3.39243033     0.48221745
C      2.26270459     3.85716197     0.00172502
C      2.33111677     5.30799681    -0.10309655
C      2.34653239     6.50703937    -0.17759730
H     -0.35612117     1.85654557    -0.99165205
H      0.10289570     3.70373806    -0.22584756
H      0.64826072     3.82627508     1.45772788
H      3.02041961     3.48563667     0.70122939
H      2.47971699     3.39434236    -0.96888210
H      2.37932792     7.56616125    -0.24821095
      12
Molecule       2635 -1232.64948047   O=COCCC#N
O      0.12264161     0.03355787    -0.11945217
C      0.15130386     1.22098278    -0.20406967
O      0.89092429     1.99164211     0.62698342
C      0.88206199     3.40121700     0.42640087
C      2.28364792     3.84682189    -0.02206994
C      2.35913755     5.29639249    -0.17683788
N      2.38885937     6.44520821    -0.29362268
H     -0.41270126     1.81654889    -0.94853081
H      0.13070964     3.68583987    -0.31953575
H      0.61753587     3.87077261     1.37704614
H      3.02211615     3.51832198     0.71629861
H      2.54053343     3.36690196    -0.97251263
      14
Molecule       2636 -1339.12716970   N=COCCC=O
N     -0.11218770     1.31084466    -0.22884050
C     -0.04336505     0.06953119    -0.01914632
O     -1.15487235    -0.68992378    -0.11100542
C     -0.97586497    -2.09700329     0.02651138
C     -2.35697251    -2.72133840     0.20867394
C     -2.31200231    -4.23062963     0.10469794
O     -2.72410342    -4.98862765     0.94242212
H      0.80318021     1.73725421    -0.10152219
H      0.85672530    -0.49979689     0.25283780
H     -0.48574821    -2.50011852    -0.87140874
H     -0.33527124    -2.31840685     0.89037366
H     -2.79959979    -2.43444075     1.16488416
H     -3.00105777    -2.34821811    -0.59944737
H     -1.86097504    -4.61289114    -0.84147368
      15
Molecule       2637 -1464.87316468   O=CCCCC=O
O     -0.68917379     0.66856843     0.59964290
C      0.11299783     0.90803365    -0.26449963
C      1.27912424     1.86175929    -0.12447633
C      1.25587628     2.95440726    -1.20683104
C      2.49014183     3.87017248    -1.14474089
C      2.40155328     5.00030181    -2.14675617
O      3.22318115     5.23685749    -2.99324582
H      0.03751893     0.42294970    -1.26673584
H      1.26093042     2.29108253     0.88158359
H      2.20235841     1.27330634    -0.22811340
H      1.19993506     2.48813159    -2.19851441
H      0.34553762     3.55660519    -1.09455209
H      2.55357349     4.31989263    -0.14319407
H      3.41417268     3.31340881    -1.32638266
H      1.48211314     5.62540124    -2.05012694
      14
Molecule       2638 -1360.24662839   O=CCCNC=O
O     -0.10882332     0.28219929     0.45778041
C     -0.03035475     1.30081906    -0.17924261
C      1.17297295     2.21477463    -0.20294366
C      1.73284695     2.37602682    -1.63195064
N      2.80476733     3.35417218    -1.71294800
C      2.55076818     4.68862042    -1.76424263
O      1.43875889     5.17402127    -1.78395999
H     -0.87619402     1.64090883    -0.82156342
H      0.85299079     3.20758465     0.13788920
H      1.93083924     1.82563899     0.48215639
H      2.11217251     1.42021834    -2.00399759
H      0.93390136     2.70766711    -2.30177975
H      3.75947829     3.04648822    -1.62335855
H      3.47975976     5.29095409    -1.79705309
      13
Molecule       2639 -1289.39767179   O=CCCOC=O
O      0.12220050    -0.03861967    -0.24872912
C      0.13287102     1.13788644    -0.00076747
C      1.33015930     2.04668317    -0.18860275
C      1.01866242     3.19843222    -1.14901026
O      2.05585956     4.18035704    -1.09733567
C      2.91117361     4.25653869    -2.13879728
O      3.82488108     5.02177952    -2.16536304
H     -0.77459134     1.64920465     0.39749239
H      1.58461309     2.48269397     0.78659143
H      2.17893789     1.45473298    -0.54021249
H      0.89653937     2.82877230    -2.17472687
H      0.09399807     3.70857992    -0.86167410
H      2.66222459     3.54414333    -2.95017474
      14
Molecule       2640 -1336.61964186   O=CCNCC=O
O     -0.02878377    -0.12177634     0.19426151
C      0.07964767     0.99913465    -0.22623957
C      1.34779738     1.83294358    -0.12652306
N      1.44370486     2.75830723    -1.24521901
C      2.47708437     3.77412155    -1.11407591
C      2.31680452     4.84456759    -2.18264588
O      3.22669499     5.47400886    -2.65267361
H     -0.76264190     1.53293940    -0.72149487
H      1.25679433     2.42433759     0.79728546
H      2.20780201     1.15853951     0.01090115
H      1.58473995     2.23842044    -2.10590597
H      2.33614576     4.27980056    -0.14667312
H      3.51483510     3.40524657    -1.13201527
H      1.25910794     5.00787323    -2.48970825
      13
Molecule       2641 -1270.07351769   O=CCOCC=O
O     -0.12074406     0.07785208     0.46937823
C      0.09980838     1.01880742    -0.24360773
C      1.34078488     1.88812512    -0.12239829
O      1.27399286     2.88848407    -1.10818419
C      2.37131736     3.76758332    -1.10419102
C      2.16636268     4.78746898    -2.21245587
O      2.94519449     5.66989146    -2.45149314
H     -0.58912635     1.33529484    -1.05727261
H      1.37949651     2.31352083     0.89432286
H      2.23393107     1.25213796    -0.24058557
H      2.46887870     4.30044202    -0.14360904
H      3.32337399     3.23900071    -1.27841720
H      1.22414420     4.64127645    -2.78490461
      11
Molecule       2642 -1259.22387897   CC#CC#CC#C
C     -0.01814090     1.47891112     0.01024903
C      0.00191449     0.02905509     0.00202054
C      0.01850862    -1.18345449    -0.00470413
C      0.03694730    -2.53474149    -0.01211539
C      0.05337600    -3.75314744    -0.01871622
C      0.07136157    -5.10606202    -0.02605026
C      0.08741972    -6.31575999    -0.03257488
H      0.99855638     1.88784411     0.00281641
H     -0.54313891     1.87143976    -0.86795972
H     -0.52624467     1.86157746     0.90263266
H      0.10151239    -7.37735517    -0.03828678
      10
Molecule       2643 -1171.22006851   CC#CC#CC#N
C     -0.01813652     1.47582305     0.01020322
C      0.00192720     0.02733118     0.00213357
C      0.01863680    -1.18469562    -0.00456230
C      0.03721377    -2.53512207    -0.01197893
C      0.05358203    -3.75114342    -0.01862242
C      0.07112605    -5.10988597    -0.02603953
N      0.08610772    -6.27357148    -0.03236227
H      0.99962065     1.88115907     0.00267739
H     -0.54359460     1.86465649    -0.86894120
H     -0.52667821     1.85501409     0.90338909
      11
Molecule       2644 -1225.06979359   CC#CC#CC=O
C     -0.00097880     1.48215127     0.00992005
C      0.00473633     0.03258645     0.00209439
C      0.00665642    -1.17878127    -0.00440896
C      0.00687685    -2.53308097    -0.01167282
C      0.00323315    -3.74819481    -0.01816305
C      0.03960139    -5.18468546    -0.02613027
O     -0.94033963    -5.89595006    -0.02284207
H      1.01784082     1.88435554     0.00082511
H     -0.52783184     1.87457028    -0.86699006
H     -0.50822515     1.86503167     0.90247140
H      1.06390231    -5.60953897    -0.03583307
      15
Molecule       2645 -1526.10742120   CC#CCC#CC
C      0.08613618     1.51367218    -0.14772672
C      0.03557883     0.06736419     0.01110557
C     -0.01007166    -1.12745568     0.14164740
C     -0.05846504    -2.58320428     0.30189938
C     -1.40012391    -3.15093059     0.14421102
C     -2.49917063    -3.62243636     0.01576570
C     -3.83123774    -4.18881628    -0.14044634
H      0.75248455     1.80231304    -0.96814907
H     -0.90620224     1.92225313    -0.36838823
H      0.45027591     2.00295876     0.76245240
H      0.62298316    -3.05225081    -0.42214036
H      0.33785697    -2.85421091     1.29088586
H     -3.86363155    -4.91266130    -0.96228922
H     -4.15443782    -4.70630391     0.76959398
H     -4.56963843    -3.40901388    -0.35732873
      15
Molecule       2646 -1522.59901576   CC#CCCC#C
C     -0.00935175     1.48907741     0.01710574
C      0.00320539     0.03463082    -0.05094010
C      0.02796864    -1.16778845    -0.11075680
C      0.01798683    -2.62402586    -0.17337405
C     -1.38064199    -3.21817117     0.14425868
C     -1.39150115    -4.67365547     0.08187965
C     -1.36696952    -5.87396214     0.02219486
H      0.69465183     1.85939812     0.77056943
H      0.26880924     1.93594205    -0.94383339
H     -1.00364144     1.86632616     0.28092856
H      0.32784849    -2.96486269    -1.16825806
H      0.74630290    -3.04085168     0.53216843
H     -1.69230295    -2.88228312     1.13989280
H     -2.11100213    -2.80624033    -0.56152302
H     -1.36190565    -6.93452346    -0.02645254
      14
Molecule       2647 -1440.57411551   CC#CCCC#N
C     -0.01222675     1.48201476     0.01805244
C      0.00259161     0.02788808    -0.05172679
C      0.03006240    -1.17408678    -0.11273293
C      0.02556471    -2.62940381    -0.17742415
C     -1.37630782    -3.21135444     0.14352707
C     -1.39411754    -4.67078122     0.08184225
N     -1.38711465    -5.82503092     0.02785514
H      0.68426212     1.84999072     0.77922322
H      0.27492173     1.92921152    -0.93978073
H     -1.00960762     1.85648981     0.27309304
H      0.33202863    -2.97007456    -1.17312113
H      0.75340928    -3.04710020     0.52766938
H     -1.68975417    -2.89214153     1.14242600
H     -2.11224005    -2.81485659    -0.56296592
      15
Molecule       2648 -1496.78766877   CC#CCCC=O
C     -0.02302591     1.50202906    -0.03587593
C      0.00479919     0.04645946    -0.05905986
C      0.03871326    -1.15673437    -0.08151087
C      0.04762310    -2.61403777    -0.09622984
C     -1.31462391    -3.22252554     0.31379650
C     -1.32081849    -4.72803170     0.17603619
O     -1.66099555    -5.49980678     1.03415912
H      0.64895631     1.90098306     0.73194633
H      0.28789291     1.92209307    -0.99879399
H     -1.02974951     1.87717508     0.17889187
H      0.31651974    -2.97442298    -1.09861817
H      0.82743887    -2.98887395     0.57917098
H     -1.57951842    -2.95359111     1.33884494
H     -2.08965735    -2.82344369    -0.35456247
H     -0.97666801    -5.09637138    -0.82053983
      14
Molecule       2649 -1390.99270984   CC#CCNC=O
C     -0.02820471     1.42146304    -0.16769782
C     -0.00809232    -0.01960831     0.03683690
C      0.02021702    -1.21255830     0.19505501
C      0.03867103    -2.65509578     0.41098673
N     -1.29039863    -3.24876936     0.29159994
C     -1.51776326    -4.37804139    -0.42904156
O     -0.66322917    -5.03456067    -0.98571456
H      0.82491452     1.74576581    -0.77345212
H     -0.94008067     1.73382929    -0.68822278
H      0.01393385     1.96244149     0.78387386
H      0.66416637    -3.16455239    -0.32913828
H      0.46944201    -2.88025798     1.39657694
H     -2.07321642    -2.74740063     0.67942934
H     -2.59359962    -4.64175390    -0.44794101
      14
Molecule       2650 -1369.79041990   CC#CCOC=N
C     -0.27027125     0.98913189     0.40543551
C     -0.07343989    -0.37147171    -0.07071798
C      0.08793173    -1.49512540    -0.47155479
C      0.26779706    -2.86111545    -0.94978903
O     -0.94935509    -3.61759565    -0.98962781
C     -1.45646530    -3.97882338     0.20823100
N     -2.53740176    -4.62662597     0.26091464
H      0.26597596     1.16666557     1.34378991
H      0.08517544     1.72072229    -0.32805913
H     -1.33219565     1.18874881     0.58492035
H      0.63014022    -2.86638560    -1.98151744
H      1.01439869    -3.38755870    -0.33865376
H     -0.84241461    -3.65920142     1.06075260
H     -2.77165126    -4.83088753     1.23023086
      13
Molecule       2651 -1320.01448629   CC#CCOC=O
C     -0.22967754     1.14778507     0.21645763
C      0.00065486    -0.27118660    -0.00566066
C      0.19092848    -1.44480274    -0.19325940
C      0.40465561    -2.86655510    -0.41763249
O     -0.79087090    -3.54735113    -0.85178792
C     -1.66014058    -3.90569093     0.11456923
O     -2.70000302    -4.44050274    -0.12344239
H      0.41068677     1.75892613    -0.42834931
H     -1.27009756     1.41100360    -0.00222310
H     -0.02602024     1.42707373     1.25562067
H      1.12831105    -3.03653277    -1.21908442
H      0.79573239    -3.35030846     0.48727128
H     -1.29949921    -3.66190749     1.13288519
      14
Molecule       2652 -1358.66216698   CN=COCC#C
C     -0.05762930     1.42418698     0.12547191
N      0.02260883    -0.01491913     0.25786251
C     -1.01867963    -0.67816430     0.02914898
O     -1.01168795    -2.02587164     0.13482343
C     -2.26183086    -2.65897372    -0.15233745
C     -2.11972742    -4.09788320    -0.00280121
C     -2.03758358    -5.28972901     0.11141324
H      0.67095134     1.76527724    -0.61869524
H     -1.05340799     1.79377488    -0.17055665
H      0.21551376     1.89578719     1.07622826
H     -1.98919203    -0.24586285    -0.26491488
H     -3.03932321    -2.28719108     0.53044404
H     -2.58019236    -2.41930734    -1.17708972
H     -1.95566528    -6.34367327     0.21497151
      13
Molecule       2653 -1275.15446186   CN=COCC#N
C     -0.37726478     0.92907059    -0.11066647
N      0.77623698     0.06890368     0.05503779
C      0.72806437    -0.80828351     0.94659421
O      1.79805665    -1.63046099     1.14588334
C      1.64476017    -2.61023667     2.15387506
C      0.76541758    -3.71914972     1.74672246
N      0.06672704    -4.58367521     1.43330293
H     -0.07377067     1.97322480     0.02163494
H     -0.75575497     0.83353329    -1.13396795
H     -1.20173784     0.71351001     0.58734681
H     -0.11997111    -0.99433859     1.62276174
H      2.64510110    -3.00166686     2.35379159
H      1.25898622    -2.17764073     3.08659046
      14
Molecule       2654 -1335.50581255   CN=COCC=O
C     -0.01139130     1.40191501    -0.05525367
N     -0.12310868     0.02803334    -0.49864951
C     -1.05882791    -0.66075243    -0.02668355
O     -1.19763174    -1.96203659    -0.37525986
C     -2.36099611    -2.63269893     0.07076293
C     -2.01376639    -4.09444936     0.31308808
O     -2.84292429    -4.94225053     0.50193278
H      0.96647886     1.55677986     0.41414975
H     -0.05747403     2.07016453    -0.92222355
H     -0.79148583     1.70775966     0.66085996
H     -1.81463728    -0.30358564     0.69129087
H     -2.73812053    -2.20818944     1.01320347
H     -3.16695259    -2.56951139    -0.67134800
H     -0.92191811    -4.30224707     0.30984454
      13
Molecule       2655 -1342.65691046   CC#CC#CCO
C     -0.00141477     1.46946520     0.03426038
C     -0.00323664     0.01833538    -0.00051396
C     -0.00723401    -1.19161386    -0.02850654
C     -0.01225176    -2.55086362    -0.05967497
C     -0.02087063    -3.76058819    -0.08543732
C      0.00670650    -5.21416947    -0.13434117
O     -1.19304992    -5.73850230     0.42083944
H      0.78865839     1.85067875     0.69108843
H      0.16176883     1.89055409    -0.96425745
H     -0.95765971     1.85523008     0.40548907
H      0.13539549    -5.53287956    -1.18229774
H      0.89248456    -5.57230522     0.41655370
H     -1.13582271    -6.69827888     0.37008981
      15
Molecule       2656 -1536.07980168   CCC#CC#CC
C     -0.04603900     1.55636075     0.05825500
C      0.01055177     0.01814776    -0.01296647
C      0.68794267    -0.47538294    -1.20321057
C      1.25425048    -0.86938117    -2.19862119
C      1.89029661    -1.31229720    -3.31660481
C      2.45631121    -1.70595771    -4.31150279
C      3.13527165    -2.17826856    -5.50492675
H      0.96087392     1.98177501     0.06586620
H     -0.57928362     1.96538278    -0.80387025
H     -0.56333330     1.87409806     0.96830806
H      0.51681053    -0.37210868     0.87987439
H     -1.00903188    -0.38834856     0.01822181
H      3.16487614    -3.27341866    -5.53775027
H      2.62893803    -1.83265127    -6.41348459
H      4.16938212    -1.81709166    -5.54325649
      15
Molecule       2657 -1518.94251808   CCC#CCC#C
C     -0.53687977     1.33156777    -0.24694978
C      0.45222246     0.23109440     0.17828016
C      1.14137904    -0.38711190    -0.94976822
C      1.69493180    -0.88456096    -1.89525555
C      2.37810512    -1.49286539    -3.03892531
C      1.75287450    -2.73182251    -3.50757220
C      1.24970199    -3.74832356    -3.90117462
H     -0.01997473     2.13372646    -0.78069658
H     -1.30599300     0.92668396    -0.91012632
H     -1.02877955     1.76212815     0.63035651
H      1.19274625     0.65087272     0.87121454
H     -0.08186321    -0.54368256     0.74313148
H      2.41787628    -0.77433882    -3.86956524
H      3.42600200    -1.69594018    -2.77719750
H      0.80066696    -4.64687205    -4.24491912
      14
Molecule       2658 -1436.54989729   CCC#CCC#N
C     -0.43769426     1.40160304     0.22132643
C      0.39528422     0.16706952    -0.16901858
C      1.07109857    -0.44988493     0.96720170
C      1.61635803    -0.94334824     1.91886281
C      2.28598326    -1.54961506     3.06689441
C      1.44677533    -2.52623404     3.77543471
N      0.79744499    -3.29537279     4.34099287
H      0.19514369     2.17277380     0.66859856
H     -0.92459067     1.82445651    -0.66205289
H     -1.21035940     1.13499169     0.94711543
H     -0.25163632    -0.57875054    -0.64766221
H      1.14162886     0.44746889    -0.92298535
H      3.20749145    -2.05750600     2.75368609
H      2.59299118    -0.78018025     3.78726020
      13
Molecule       2659 -1325.96390357   OCC#CCC#C
O      0.06817161     1.15874452     0.81211285
C     -0.02212996     0.14623333    -0.18296990
C     -1.36343912    -0.42332529    -0.18277084
C     -2.46290580    -0.90913125    -0.19774069
C     -3.80749223    -1.48729512    -0.21048343
C     -3.84289923    -2.90698358     0.14677105
C     -3.88479951    -4.07143080     0.43540167
H      0.96705293     1.50255392     0.78957367
H      0.19684217     0.55115594    -1.18464155
H      0.70670869    -0.66017338    -0.00003264
H     -4.44750690    -0.92301709     0.48190145
H     -4.25807916    -1.35212391    -1.20349209
H     -3.91680202    -5.10082538     0.69358596
      12
Molecule       2660 -1243.23305517   OCC#CCC#N
O      0.03380239     1.26081080     0.66705072
C     -0.01151277     0.11058283    -0.16506090
C     -1.35911029    -0.44611969    -0.15122408
C     -2.46261066    -0.92105322    -0.14964610
C     -3.81005568    -1.48357157    -0.14316844
C     -3.86423818    -2.85097738     0.39193654
N     -3.92004323    -3.92685793     0.80685958
H      0.93886285     1.58865997     0.65592062
H      0.26368924     0.35395964    -1.20417498
H      0.69221908    -0.66486710     0.17795174
H     -4.47900068    -0.85340225     0.45699151
H     -4.23021344    -1.49571426    -1.15710363
      15
Molecule       2661 -1496.54545011   CCC#CCC=O
C      0.01292423     1.45028241    -0.45601732
C     -0.00307904     0.12793184     0.33225589
C     -1.33227701    -0.46638492     0.43042998
C     -2.44294959    -0.92551950     0.51176317
C     -3.75991674    -1.54216738     0.58078252
C     -3.84346267    -2.82544028    -0.24856127
O     -4.45438862    -3.80144759     0.09153632
H      1.02871415     1.85369633    -0.50226723
H     -0.34432485     1.29802770    -1.47808439
H     -0.63224271     2.19391598     0.01947831
H      0.68004129    -0.58967776    -0.13993240
H      0.39186241     0.29702337     1.34217296
H     -4.06103196    -1.77884477     1.60665552
H     -4.52213903    -0.85789988     0.17601649
H     -3.29536933    -2.77872424    -1.21480973
      13
Molecule       2662 -1305.30064426   OCC#CCC=O
O      0.09159467     1.18529016    -0.80725015
C      0.05109862     0.12494230     0.13639199
C     -1.27873403    -0.46280339     0.30075843
C     -2.39617151    -0.88992370     0.44453372
C     -3.71878800    -1.47910436     0.58657521
C     -3.79959389    -2.88285736    -0.02129967
O     -4.42687441    -3.78174843     0.46718217
H     -0.57676208     1.82839352    -0.54857407
H      0.75088038    -0.63122015    -0.23619486
H      0.42811183     0.44612238     1.12052352
H     -4.04386013    -1.53764712     1.63041589
H     -4.46148389    -0.86417622     0.05496395
H     -3.23514489    -3.00116958    -0.97124259
      14
Molecule       2663 -1360.41229089   COC=NCC#C
C     -0.39666740     1.11324756     0.30561485
O      0.63217751     0.14509457     0.13581999
C      0.59670009    -0.89085106     0.99546705
N      1.46775213    -1.79687418     0.91755417
C      1.42581543    -2.91570555     1.84981262
C      0.35548842    -2.93864681     2.85275567
C     -0.52910558    -2.94021605     3.66772432
H     -0.35164754     1.57787425     1.29801809
H     -0.22718853     1.87713746    -0.45405037
H     -1.39049274     0.67385304     0.15724760
H     -0.22260460    -0.86032257     1.72475937
H      1.37727008    -3.83921726     1.25744701
H      2.39536115    -2.95523035     2.36415201
H     -1.30203903    -2.96178968     4.39584101
      13
Molecule       2664 -1278.31585457   COC=NCC#N
C     -0.34309265     1.15430176     0.25329579
O      0.63291999     0.12712691     0.08530522
C      0.58646715    -0.86702088     0.98212927
N      1.41413155    -1.81692374     0.90549438
C      1.36620757    -2.89363495     1.87321904
C      0.32442557    -2.80819302     2.91462292
N     -0.50791119    -2.69560087     3.70888635
H     -0.23111232     1.65531228     1.22147449
H     -0.16717807     1.87372031    -0.54656573
H     -1.35995576     0.75563091     0.16401296
H     -0.20062655    -0.77129963     1.74203216
H      1.23507391    -3.84362002     1.34022005
H      2.34011848    -2.96404863     2.37350946
      15
Molecule       2665 -1425.88725639   CCN=CNC=O
C      0.00972011     1.37320814    -0.04913791
C      0.38958785    -0.06638195    -0.40422501
N     -0.66166501    -1.07070752    -0.46928764
C     -1.86233645    -0.75232991    -0.23579356
N     -2.85985999    -1.72332926    -0.30133444
C     -4.19046424    -1.47917868    -0.06541960
O     -4.65605235    -0.40207374     0.22542039
H      0.90819865     1.99731632    -0.04273311
H     -0.68746651     1.80272278    -0.77625880
H     -0.44888850     1.44161735     0.94295840
H      0.90008071    -0.08123152    -1.37664293
H      1.13458102    -0.43616204     0.31317853
H     -2.25449992     0.23078476     0.02511775
H     -2.55770968    -2.65765560    -0.53951711
H     -4.79799091    -2.39762288    -0.17404589
      14
Molecule       2666 -1353.29068592   CCN=COC=O
C     -0.08365483     1.23608849    -0.03143762
C     -0.00004975    -0.29113099    -0.07780930
N     -1.09917677    -1.03002208    -0.68381702
C     -2.10130145    -0.43431181    -1.14408469
O     -3.16317512    -1.08510469    -1.72536304
C     -3.34264831    -2.42544941    -1.48361555
O     -4.17577374    -3.04285902    -2.06869294
H      0.81574428     1.63423860     0.44687457
H     -0.14613765     1.67215757    -1.03395276
H     -0.94701602     1.58118014     0.54715375
H      0.90905966    -0.59523175    -0.61173824
H      0.11821773    -0.68524664     0.93956635
H     -2.28617645     0.64011714    -1.18328192
H     -2.66299044    -2.80791632    -0.71180174
      14
Molecule       2667 -1336.45460687   COC=NCC=O
C     -0.12443567     1.44960856     0.07283771
O      0.03212554     0.04099266    -0.06963682
C     -1.09038635    -0.68568746     0.05164576
N     -1.06325829    -1.93641198    -0.09471399
C     -2.30953443    -2.65199083     0.04964490
C     -2.58134707    -3.51120359    -1.17977626
O     -3.67950802    -3.86175436    -1.52248565
H      0.87597362     1.87689685     0.00055157
H     -0.75146475     1.86462552    -0.72500140
H     -0.55628278     1.70831530     1.04689218
H     -1.99362813    -0.10120542     0.28844554
H     -2.22420868    -3.35412606     0.89437977
H     -3.19325637    -2.02261927     0.24014842
H     -1.66294026    -3.80425659    -1.73363010
      15
Molecule       2668 -1528.58169103   CCCC#CC#C
C     -0.02460658     1.56934008     0.00136990
C     -0.00295025     0.03986445    -0.00522588
C      0.73208922    -0.53814786     1.22378846
C      0.76709515    -1.99182144     1.24181331
C      0.78584994    -3.20225216     1.23942298
C      0.80656851    -4.56291849     1.23608274
C      0.82513345    -5.77054228     1.23288579
H      0.99028113     1.98207288    -0.00742240
H     -0.54929883     1.95796204    -0.87628873
H     -0.53241865     1.95663391     0.89162642
H     -1.02516278    -0.35342903    -0.02226441
H      0.48560679    -0.32818511    -0.91392855
H      1.75952076    -0.14961151     1.25008183
H      0.24918096    -0.17491570     2.14146600
H      0.84138665    -6.83186177     1.22956240
      14
Molecule       2669 -1442.18995240   CCCC#CC#N
C     -0.02471544     1.56259021     0.02044611
C     -0.00275867     0.03334817     0.01030281
C      0.70998234    -0.52528906    -1.24178184
C      0.74574857    -1.97685523    -1.27832850
C      0.76311394    -3.18537939    -1.28661531
C      0.78485318    -4.55000549    -1.29973630
N      0.80316703    -5.71175941    -1.31079982
H      0.98976390     1.97578738     0.01532231
H     -0.55055986     1.95945046    -0.85472394
H     -0.53283669     1.93833066     0.91295107
H      0.50472320    -0.34519171     0.90391533
H     -1.02383663    -0.36140481     0.04096950
H      0.20938376    -0.15791954    -2.14759814
H      1.73821821    -0.14187335    -1.28449117
      13
Molecule       2670 -1330.01322217   COCC#CC#C
C     -0.00667421     1.41576354    -0.00241841
O     -0.02171607     0.00649868     0.04532843
C      0.61857049    -0.56813196    -1.07508169
C      0.58183860    -2.01955250    -0.98464262
C      0.57045235    -3.22796170    -0.94312998
C      0.55345801    -4.58731065    -0.88908406
C      0.53939333    -5.79370305    -0.84281882
H      1.02026559     1.81408969    -0.00988879
H     -0.53152687     1.80084375    -0.89100249
H     -0.51859155     1.77215390     0.89371234
H      0.12875137    -0.24548686    -2.01129656
H      1.66841887    -0.23017710    -1.13928972
H      0.52555801    -6.85440301    -0.79965724
      12
Molecule       2671 -1242.58923046   COCC#CC#N
C     -0.01127476     1.40177110     0.01053799
O     -0.01646538    -0.01064360    -0.03168305
C      0.64639723    -0.57564429     1.07428086
C      0.61282741    -2.02880738     0.97953204
C      0.60074747    -3.23441125     0.92752877
C      0.58576920    -4.59851288     0.86643447
N      0.57513105    -5.75891929     0.81794130
H      1.01279139     1.80517663    -0.00337225
H     -0.54248900     1.74731212    -0.87797373
H     -0.52365127     1.78366032     0.90679757
H      1.69845236    -0.24284906     1.12269276
H      0.17474450    -0.26636057     2.02391630
      13
Molecule       2672 -1339.12403215   OCCC#CC#C
O     -0.09718441     1.45268673     0.01077419
C      0.04111173     0.04346066     0.00195731
C     -1.38031145    -0.53529359     0.01239996
C     -1.39667482    -1.98780857     0.00493661
C     -1.39627770    -3.19804094    -0.00171327
C     -1.39557690    -4.55885465    -0.00906935
C     -1.39469373    -5.76647525    -0.01535254
H      0.78118114     1.84371084     0.00450634
H      0.57314746    -0.31125667    -0.89297840
H      0.59002022    -0.32070359     0.88279695
H     -1.90345868    -0.15401944     0.89823443
H     -1.92012617    -0.14475577    -0.85929082
H     -1.39500484    -6.82798346    -0.02108370
      12
Molecule       2673 -1252.44552169   OCCC#CC#N
O     -0.09977508     1.44556674     0.01083060
C      0.04604628     0.03968541     0.00181803
C     -1.37815234    -0.53651385     0.01231153
C     -1.39829612    -1.98702289     0.00455798
C     -1.39652756    -3.19524848    -0.00205882
C     -1.39691593    -4.56028465    -0.00943731
N     -1.39513623    -5.72207726    -0.01556300
H      0.77557911     1.84369519     0.00503214
H      0.57699899    -0.31509374    -0.89353143
H      0.59399592    -0.32473337     0.88293993
H     -1.90252116    -0.16025987     0.89902477
H     -1.91937480    -0.15062679    -0.86001937
      15
Molecule       2674 -1496.00516446   CCCC#CC=O
C      0.00122474     1.56734430     0.01044646
C      0.01509778     0.03787036     0.00202659
C     -1.40912160    -0.55512876     0.01260042
C     -1.43860813    -2.00929146     0.00497371
C     -1.45479571    -3.21770737    -0.00132629
C     -1.43620047    -4.65624877    -0.00917783
O     -2.42149856    -5.35897180    -0.00386694
H      1.01833971     1.96939494     0.00276460
H     -0.52122557     1.96509485    -0.86658839
H     -0.50408665     1.95551956     0.90169846
H      0.54514828    -0.33153039    -0.88261507
H      0.56215847    -0.34103125     0.87217228
H     -1.95478578    -0.19449676     0.89524311
H     -1.97171501    -0.18499487    -0.85534470
H     -0.41706331    -5.09489840    -0.02087207
      13
Molecule       2675 -1297.68832689   COCC#CC=O
C     -0.01443702     1.40533292     0.00403219
O     -0.01780499    -0.00558669    -0.03834322
C      0.64345805    -0.56987918     1.07127082
C      0.61845309    -2.02162032     0.99061681
C      0.61905495    -3.22845174     0.95988779
C      0.59336704    -4.66563750     0.87864369
O      1.08736358    -5.40719061     1.69664625
H      1.00914638     1.81124357    -0.00561016
H     -0.54288592     1.75299327    -0.88562491
H     -0.52941165     1.78775401     0.89909396
H      1.69332508    -0.23006878     1.12170093
H      0.16964928    -0.25368072     2.01772402
H      0.07030844    -5.05499513    -0.01825306
      13
Molecule       2676 -1306.44647655   OCCC#CC=O
O     -0.08131980     1.44537621     0.01055700
C      0.04791133     0.03651728     0.00185981
C     -1.37710727    -0.53029131     0.01226382
C     -1.41393398    -1.98228800     0.00511638
C     -1.43865835    -3.19024001    -0.00125952
C     -1.43187547    -4.62948464    -0.00939283
O     -2.42332997    -5.32284325    -0.00337069
H      0.79875254     1.83259659     0.00402650
H      0.57722141    -0.32275488    -0.89305777
H      0.59391139    -0.33218708     0.88281027
H     -1.90272499    -0.14916650     0.89650299
H     -1.91919070    -0.14006002    -0.85796945
H     -0.41635261    -5.07616597    -0.02202822
      17
Molecule       2677 -1616.39348360   CCC#CCCO
C      0.00805948     1.56452928     0.00978105
C     -0.01943712     0.02500389     0.00312391
C     -1.37280062    -0.52160677     0.01309295
C     -2.50269874    -0.93947039     0.02169669
C     -3.85494643    -1.48300311     0.03163668
C     -3.87230842    -3.01546913     0.02233530
O     -5.23260742    -3.41495349     0.03330370
H      1.03985290     1.92870429     0.00198779
H     -0.50622453     1.96555805    -0.86780114
H     -0.49007207     1.95762153     0.90017764
H      0.51856766    -0.34532793    -0.87929076
H      0.53460816    -0.35315586     0.87219340
H     -4.40334889    -1.13837712     0.91714954
H     -4.42065094    -1.12748477    -0.83855111
H     -3.34695885    -3.38071716    -0.87272076
H     -3.32942105    -3.39169510     0.90225143
H     -5.26494187    -4.37576701     0.02757778
      17
Molecule       2678 -1608.19067982   CCC#CCOC
C      0.43786543     1.39812842     0.26259175
C     -0.30141363     0.14414356    -0.23822282
C      0.31789632    -0.46016739    -1.41261359
C      0.84943592    -0.94757661    -2.37651715
C      1.46979208    -1.52593847    -3.56009037
O      2.35650965    -2.56678271    -3.19206558
C      2.97518855    -3.15269588    -4.31259049
H      1.46922290     1.15750933     0.53386595
H      0.46450875     2.16901049    -0.51239156
H     -0.06387964     1.81117818     1.14280680
H     -0.34707660    -0.60156417     0.56583315
H     -1.34391640     0.39877699    -0.46908440
H      0.69109784    -1.91220938    -4.24174311
H      2.01258148    -0.74378860    -4.12029369
H      2.24013952    -3.60148310    -5.00034752
H      3.57230482    -2.42174076    -4.88169021
H      3.63789235    -3.93825774    -3.94268691
      19
Molecule       2679 -1805.54303533   CCCC#CCC
C     -0.03424797     1.58072454     0.03588485
C     -0.00615992     0.05131727     0.01405297
C      0.70755566    -0.50635191    -1.23449119
C      0.74526899    -1.96435751    -1.27436976
C      0.75820630    -3.16927886    -1.27498530
C      0.79419771    -4.62807874    -1.31177694
C      1.50229714    -5.18297406    -2.56138692
H      0.97939763     1.99717008     0.03283066
H     -0.55829855     1.98138638    -0.83919101
H     -0.54440436     1.95468831     0.92870060
H      0.49832127    -0.32991824     0.90896054
H     -1.02707698    -0.34558552     0.04397740
H      0.20729637    -0.12446442    -2.13523864
H      1.73126903    -0.10871081    -1.27109688
H      1.29650173    -5.00508934    -0.41123645
H     -0.23006042    -5.02113644    -1.26913020
H      0.99690677    -4.85198647    -3.47277367
H      2.53813496    -4.83571376    -2.60665162
H      1.50523802    -6.27715512    -2.54606367
      17
Molecule       2680 -1612.89072574   CCCC#CCO
C     -0.00112253     1.52734679    -0.16624611
C     -0.05835938    -0.00054049    -0.21610066
C     -1.37994902    -0.55685877     0.35178343
C     -1.46286837    -2.01200441     0.31251568
C     -1.50894189    -3.21400577     0.26184990
C     -1.56503934    -4.66923082     0.22864430
O     -2.13413574    -5.10194373    -1.00295156
H      0.94324483     1.90101503    -0.57316078
H     -0.81455711     1.97481037    -0.74837710
H     -0.08941676     1.89565922     0.86209729
H      0.05666977    -0.34985993    -1.24809871
H      0.77731239    -0.42843501     0.34896574
H     -1.50463562    -0.21139578     1.38726468
H     -2.22361835    -0.13056233    -0.20790962
H     -0.54718602    -5.07310287     0.35757027
H     -2.15809613    -5.02748299     1.08637052
H     -2.15443768    -6.06424886    -0.98497006
      15
Molecule       2681 -1415.30368169   COCC#CCO
C     -0.06702969     1.36836963    -0.26954422
O     -0.03802998    -0.03938395    -0.30053423
C     -1.19075710    -0.60582115     0.29228078
C     -1.13043114    -2.05869141     0.23327831
C     -1.10919240    -3.26067426     0.19227440
C     -1.05694047    -4.71543038     0.16205619
O     -1.87126273    -5.20691557    -0.89557092
H      0.85200796     1.72078411    -0.74279985
H     -0.93035335     1.77333891    -0.82168539
H     -0.10840424     1.75572961     0.76134976
H     -1.28210764    -0.27791915     1.34305697
H     -2.10170296    -0.25460795    -0.22382810
H     -0.00724237    -5.02796029     0.03772631
H     -1.39093285    -5.10667692     1.13717082
H     -1.79796633    -6.16679130    -0.89075412
      15
Molecule       2682 -1423.69599333   OCCC#CCO
O     -0.04292653     1.39069445    -0.14291281
C     -0.04471728    -0.01950173    -0.28632159
C     -1.29269227    -0.53931765     0.43577772
C     -1.41558332    -1.98908699     0.37228150
C     -1.49596539    -3.18796269     0.30066688
C     -1.59827915    -4.64009721     0.24495940
O     -2.00295974    -5.04451419    -1.05864316
H      0.72149512     1.74069947    -0.60913323
H     -0.08218199    -0.32309960    -1.34284738
H      0.85167479    -0.47634892     0.15913232
H     -1.25276584    -0.20633134     1.48026257
H     -2.17479156    -0.06063824    -0.00659497
H     -0.62405050    -5.08175047     0.51227288
H     -2.31903053    -4.97875979     1.00740381
H     -2.06647136    -6.00510948    -1.05256950
      18
Molecule       2683 -1643.18123532   CCCN=COC
C     -0.19382199     1.26776843     0.09329148
C     -0.26900140    -0.09789647    -0.59596396
C      1.08682920    -0.50620230    -1.18860887
N      1.20949190    -1.77545990    -1.88316741
C      0.22362426    -2.54345525    -2.00616531
O      0.36416843    -3.72091293    -2.65816772
C     -0.81086837    -4.51448098    -2.74171186
H      0.53594449     1.25884360     0.91034597
H      0.10923441     2.05020965    -0.61109432
H     -1.16148399     1.55607160     0.51464487
H     -0.60290800    -0.85414606     0.12626761
H     -1.02778484    -0.06619562    -1.38859739
H      1.41863260     0.27477154    -1.88761475
H      1.83944560    -0.50560519    -0.38724179
H     -0.79237122    -2.36661709    -1.62935396
H     -1.17971337    -4.79802955    -1.74780499
H     -1.61078473    -3.99769465    -3.28702219
H     -0.53505246    -5.41722951    -3.28834951
      18
Molecule       2684 -1646.71285861   CCOC=NCC
C     -0.02705958     1.18306411    -0.78447870
C     -0.10845990    -0.11517641     0.00845074
O      1.00014537    -0.97255801    -0.26310325
C      0.86255583    -1.82756606    -1.30146859
N      1.84261457    -2.51063637    -1.68938428
C      1.70070405    -3.46624059    -2.77452843
C      0.34089511    -3.60999419    -3.46694376
H      0.91942442     1.69269469    -0.58470592
H     -0.09224128     0.99256247    -1.86039547
H     -0.84861584     1.85067804    -0.50500865
H     -0.06753638     0.08286934     1.08317584
H     -1.05062669    -0.64241653    -0.19653851
H     -0.15487435    -1.85609839    -1.71466410
H      2.46017624    -3.21046759    -3.52557388
H      2.00860834    -4.44461731    -2.38135655
H     -0.44136811    -3.93389799    -2.77184081
H      0.01722548    -2.67160229    -3.93031564
H      0.41160988    -4.36229407    -4.25836316
      16
Molecule       2685 -1458.90115707   COC=NCCO
C      0.01820511     1.32081761     0.05421665
O      0.03945586    -0.09085028    -0.12844554
C     -1.14694959    -0.71256169    -0.00605337
N     -1.24178438    -1.95561842    -0.17405983
C     -2.54891804    -2.57488285    -0.04479132
C     -2.79462713    -3.44733062    -1.28030858
O     -1.76279426    -4.39418078    -1.44844502
H      1.05161937     1.65673556    -0.03563073
H     -0.58816513     1.81530127    -0.71406760
H     -0.36215955     1.59152540     1.04649589
H     -1.98847762    -0.05067949     0.25211915
H     -2.53661031    -3.22586167     0.83869010
H     -3.36711826    -1.84520281     0.07851579
H     -3.73331662    -4.00096017    -1.16767826
H     -2.89433110    -2.79482399    -2.16452466
H     -0.94164223    -3.90438217    -1.30668000
      17
Molecule       2686 -1616.07345377   CC#CCCCO
C     -0.00933919     1.48415900     0.01016767
C      0.00368441     0.02788895     0.00233769
C      0.02327466    -1.17597439    -0.00432537
C      0.01400256    -2.63492337    -0.01198779
C     -1.40769743    -3.22853670    -0.00188089
C     -1.39656537    -4.75116646    -0.01019366
O     -2.74387293    -5.19623885     0.00009689
H      1.00766026     1.89216041     0.00293956
H     -0.53101003     1.88392050    -0.86663688
H     -0.51469371     1.87458961     0.90062649
H      0.55551002    -3.00078132    -0.89535811
H      0.57184922    -3.01009109     0.85718878
H     -1.94814384    -2.88012147     0.88418761
H     -1.96458435    -2.87063742    -0.87387297
H     -0.86247984    -5.11486791    -0.90413935
H     -0.84577115    -5.12443534     0.86955929
H     -2.74337496    -6.15773772    -0.00527880
      19
Molecule       2687 -1805.83168969   CCCCC#CC
C     -0.05461493     1.56495335     0.07305922
C     -0.00050947     0.03644106     0.00647671
C      0.71169558    -0.48381974    -1.24546046
C      0.76264809    -2.02389346    -1.30586114
C      1.43900625    -2.53280735    -2.49444818
C      2.00203254    -2.92371734    -3.48466659
C      2.68085006    -3.40925494    -4.67818699
H      0.95229490     1.99693621     0.07840122
H     -0.58645281     1.98031002    -0.79015241
H     -0.56839376     1.90752010     0.97671817
H      0.50649662    -0.35189595     0.90001809
H     -1.02098595    -0.36842061     0.03792446
H      0.20766231    -0.10904519    -2.14458774
H      1.73556612    -0.09232501    -1.28233647
H      1.26427401    -2.40348069    -0.40504543
H     -0.26133203    -2.42021312    -1.26600180
H      2.70562765    -4.50451485    -4.70540388
H      2.17877406    -3.06886058    -5.59085834
H      3.71720472    -3.05565580    -4.72124651
      17
Molecule       2688 -1611.80764440   CCOCC#CC
C     -0.01951652     1.51700539     0.00397201
C      0.01441124    -0.00146355    -0.01913311
O      0.68117518    -0.41496246    -1.19513809
C      0.76199723    -1.82352585    -1.30373651
C      1.45574187    -2.19669292    -2.52887765
C      2.02635847    -2.52650903    -3.53543354
C      2.71805652    -2.91906145    -4.75427049
H      0.99609558     1.92230888    -0.00428112
H     -0.54849047     1.90100933    -0.87268962
H     -0.53018362     1.87372516     0.90351051
H      0.53554222    -0.39161761     0.87236378
H     -1.00967071    -0.41292323     0.00377046
H      1.29079036    -2.24424024    -0.42995479
H     -0.25011898    -2.26585329    -1.29605592
H      2.74869452    -4.00958198    -4.85562076
H      2.21824798    -2.51823080    -5.64288304
H      3.75190778    -2.55682040    -4.76101947
      17
Molecule       2689 -1612.11261400   COCCC#CC
C     -0.03966013     1.37907113     0.05057818
O     -0.00122371    -0.02665768     0.00800385
C      0.65133289    -0.52395907    -1.13768785
C      0.62406987    -2.05408885    -1.06272580
C      1.27747402    -2.67696917    -2.20732781
C      1.82312134    -3.16356893    -3.16395887
C      2.47972861    -3.76709920    -4.31515258
H      0.97159022     1.81609721     0.06525912
H     -0.58081579     1.80020349    -0.81176350
H     -0.56064904     1.66496834     0.96760724
H      0.14811125    -0.18208478    -2.05683059
H      1.69310695    -0.16680999    -1.18347008
H      1.10692505    -2.36293270    -0.12756713
H     -0.42144626    -2.37802679    -0.99180215
H      2.47143532    -4.86078892    -4.24875788
H      1.98138881    -3.48986190    -5.25080421
H      3.52566067    -3.44943529    -4.39109718
      18
Molecule       2690 -1647.12575984   CCCOC=NC
C      0.01787920     1.49955822     0.05213390
C     -0.04434398    -0.02519417    -0.06807096
C      0.76678719    -0.54140398    -1.24627961
O      0.64861228    -1.96555625    -1.27653842
C      1.31234640    -2.59185252    -2.26678910
N      1.27101854    -3.84375158    -2.37957320
C      2.01270382    -4.43713237    -3.47128724
H      1.04645914     1.84850407     0.19547881
H     -0.37643227     1.98863354    -0.84542413
H     -0.57160436     1.84742154     0.90477625
H      0.33176494    -0.49657214     0.84668778
H     -1.08158828    -0.35737229    -0.18731438
H      0.39428167    -0.11455422    -2.18871392
H      1.82351129    -0.25534335    -1.14308596
H      1.87173126    -1.92013165    -2.93894027
H      1.33127250    -5.00860663    -4.11212521
H      2.54729836    -3.70675188    -4.10171092
H      2.74613026    -5.14877536    -3.07473440
      16
Molecule       2691 -1459.42198993   CN=COCCO
C      0.02277686     1.30713180     0.12310376
N      0.02613964    -0.12060754    -0.11677768
C     -1.05716018    -0.73679892     0.04134836
O     -1.12259199    -2.07142502    -0.15427832
C     -2.40697541    -2.68238674     0.00412347
C     -2.16080205    -4.18134653     0.06399649
O     -1.34324428    -4.53177214     1.15940477
H      0.74762918     1.54937182     0.90856099
H      0.34837376     1.83211350    -0.78206044
H     -0.95869780     1.71012857     0.42259547
H     -2.01008997    -0.27519398     0.34447828
H     -2.87353851    -2.33993964     0.93654325
H     -3.05958967    -2.42482606    -0.84116169
H     -3.11664850    -4.69896963     0.19457036
H     -1.72600266    -4.51117375    -0.89233563
H     -0.53511576    -4.01274384     1.07226212
      19
Molecule       2692 -1799.28237336   CCCCCC#C
C     -0.03597820     1.58562003     0.04001179
C     -0.00055620     0.05541777     0.00559346
C      0.70555032    -0.50390467    -1.23413532
C      0.74247371    -2.03403534    -1.27113186
C      1.45600180    -2.58051020    -2.52439445
C      1.49795523    -4.03700186    -2.57173934
C      1.51908233    -5.23889809    -2.58667516
H      0.97604719     2.00568454     0.03730902
H     -0.56252632     1.98961998    -0.83187676
H     -0.54593976     1.95324601     0.93591391
H      0.50099621    -0.32037022     0.90719509
H     -1.02557023    -0.33631715     0.04491226
H      0.20419508    -0.12860632    -2.13759134
H      1.73204252    -0.11260698    -1.27460729
H      1.24981814    -2.41829095    -0.37822774
H     -0.27792826    -2.43429112    -1.24106395
H      0.95382155    -2.20123000    -3.42446243
H      2.47996446    -2.18527107    -2.56253478
H      1.54375437    -6.29987337    -2.61060600
      18
Molecule       2693 -1717.87682496   CCCCCC#N
C     -0.03671325     1.57757199    -0.01943299
C     -0.00000878     0.04729317     0.00006331
C      0.73055002    -0.52050085     1.22187296
C      0.76701679    -2.05103468     1.24068636
C      1.50622831    -2.59938681     2.47776875
C      1.54971598    -4.05957668     2.50986206
N      1.57397475    -5.21494511     2.51850064
H      0.97473602     1.99847904    -0.03320953
H     -0.56424157     1.95123347    -0.90224046
H     -0.54708884     1.97342497     0.86555553
H     -1.02499475    -0.34535790    -0.02222096
H      0.48504199    -0.32048044    -0.91357814
H      1.75766048    -0.13010665     1.24588928
H      0.24592392    -0.15515066     2.13816718
H     -0.25296617    -2.45184653     1.22840288
H      1.25885855    -2.42676772     0.33621139
H      2.53537285    -2.22163876     2.50318003
H      1.02191334    -2.24694550     3.39632779
      17
Molecule       2694 -1588.29988467   CCCNCC#N
C     -0.03163487     1.54606669     0.04925573
C      0.00757467     0.01734545    -0.01404053
C      0.72475928    -0.50304771    -1.25833991
N      0.70864172    -1.96350336    -1.30069870
C      1.41583455    -2.49830556    -2.45644462
C      1.42628323    -3.96394900    -2.44119764
N      1.45646931    -5.11828481    -2.41892484
H      0.97765691     1.97196709     0.05689944
H     -0.56203579     1.96551736    -0.81257059
H     -0.54360256     1.88909860     0.95283465
H      0.51164342    -0.37384979     0.88037153
H     -1.00849095    -0.39214813     0.00020632
H      0.21220210    -0.13702969    -2.15865443
H      1.75109538    -0.08889155    -1.29673913
H      1.12155843    -2.33698879    -0.45142803
H      0.90235277    -2.16747978    -3.36829134
H      2.46308733    -2.15328207    -2.54875369
      17
Molecule       2695 -1604.51535686   CCCOCC#C
C     -0.03129492     1.51567802     0.03676336
C      0.01659016    -0.01304703    -0.02257970
C      0.72604416    -0.52347273    -1.26833779
O      0.72458684    -1.93765532    -1.24234984
C      1.36642509    -2.49868477    -2.36812621
C      1.33604101    -3.95366036    -2.28987201
C      1.32590280    -5.15375159    -2.25171511
H      0.97560705     1.94757853     0.04522534
H     -0.56351164     1.93315842    -0.82516093
H     -0.54522263     1.85662415     0.93991012
H      0.53133538    -0.41296335     0.85828376
H     -0.99779154    -0.42728510    -0.00669129
H      0.21851383    -0.15720553    -2.17842775
H      1.76223673    -0.14275628    -1.30521302
H      0.87431579    -2.16850979    -3.29982470
H      2.41359964    -2.15386085    -2.42953982
H      1.31305645    -6.21479144    -2.21113422
      16
Molecule       2696 -1521.24861538   CCCOCC#N
C     -0.03610987     1.49549404    -0.02836733
C      0.02081098    -0.03295184     0.03374534
C      0.75703603    -0.53238296     1.26728087
O      0.76231947    -1.95231548     1.24459683
C      1.42428436    -2.50348463     2.35164526
C      1.38979643    -3.96666415     2.25945780
N      1.37970680    -5.12016992     2.21569744
H      0.96784550     1.93289769    -0.05841510
H     -0.56934348     1.82892101    -0.92273597
H     -0.55459610     1.91278450     0.84179774
H     -0.99111752    -0.45287198     0.03965235
H      0.52136216    -0.43290318    -0.85499229
H      1.79267191    -0.15188029     1.28284765
H      0.26467014    -0.17198599     2.18666129
H      2.47807582    -2.18123697     2.39993799
H      0.95226555    -2.20209805     3.30191500
      17
Molecule       2697 -1608.78053872   CCOCCC#C
C      0.01852310     1.52270244    -0.05871011
C      0.01594200     0.00421322    -0.01346220
O      0.66665856    -0.48216205    -1.17085003
C      0.72066371    -1.88720860    -1.23220544
C      1.44901618    -2.26588223    -2.52673009
C      1.56302144    -3.70791674    -2.69593812
C      1.64318666    -4.90160642    -2.81009651
H      1.04321994     1.90373208    -0.08888069
H     -0.50632972     1.88091747    -0.94881818
H     -0.47858101     1.93109313     0.82622147
H      0.53211435    -0.35775377     0.89189324
H     -1.01696903    -0.38082441     0.03070040
H      1.25754651    -2.30135384    -0.36340454
H     -0.29154581    -2.32309811    -1.22861855
H      0.90951011    -1.82426231    -3.37296658
H      2.44313600    -1.80346567    -2.51612863
H      1.72147380    -5.95415627    -2.92350547
      16
Molecule       2698 -1526.77634629   CCOCCC#N
C     -0.10682631     1.51857757     0.01195785
C     -0.01469826     0.00288880     0.00232857
O     -1.32924453    -0.52782251     0.01185828
C     -1.36231272    -1.93133450     0.00418011
C     -2.84112440    -2.33920202     0.01607631
C     -3.01271690    -3.78827947     0.00940408
N     -3.12943062    -4.93772126     0.00393877
H      0.89445118     1.95898061     0.00493109
H     -0.64991017     1.87605693    -0.86730475
H     -0.63296795     1.86581770     0.90550925
H      0.52623430    -0.34915136    -0.89153581
H      0.54321085    -0.35938193     0.88154996
H     -0.86566257    -2.33962917    -0.89052279
H     -0.84857216    -2.34976381     0.88443630
H     -3.32500322    -1.91952106     0.90410747
H     -3.34199252    -1.90937796    -0.85757119
      17
Molecule       2699 -1604.94833839   COCCCC#C
C     -0.02454579     1.39341500     0.02507561
O     -0.00092071    -0.01294381     0.00954205
C      0.64485697    -0.54035741    -1.12634738
C      0.61141784    -2.06014399    -1.03787670
C      1.29945247    -2.72364173    -2.24627637
C      1.27892046    -4.17978778    -2.18166481
C      1.25039696    -5.37905115    -2.10826992
H      0.99123980     1.82052665     0.03070612
H     -0.56207206     1.80410898    -0.84479451
H     -0.54166015     1.70240623     0.93673570
H      0.14336956    -0.19697503    -2.04926698
H      1.68830264    -0.18027163    -1.17867978
H      1.10270461    -2.37699470    -0.11256765
H     -0.42923067    -2.39352014    -0.97570409
H      0.81230904    -2.39514145    -3.17427628
H      2.34002298    -2.37856565    -2.31352169
H      1.23003225    -6.43892658    -2.05312468
      16
Molecule       2700 -1523.17004937   COCCCC#N
C      0.00769345     1.38332100     0.00915691
O      0.00551553    -0.02505867     0.00186531
C     -1.28923070    -0.57418593     0.01129412
C     -1.15874507    -2.09231273     0.00214329
C     -2.53741684    -2.77817387     0.01164453
C     -2.43852414    -4.23587538     0.00312095
N     -2.34801380    -5.38774735    -0.00373002
H      1.05077184     1.70745313     0.00098906
H     -0.50093024     1.79719658    -0.87588469
H     -0.48408269     1.78793834     0.90789532
H     -1.84684301    -0.24133071     0.90538275
H     -1.86369187    -0.23208642    -0.86852561
H     -0.59628886    -2.39960946    -0.88453889
H     -0.57959719    -2.40878325     0.87474079
H     -3.10923294    -2.47731741     0.89776329
H     -3.12589116    -2.46819003    -0.86030906
      17
Molecule       2701 -1609.83726467   OCCCCC#C
O     -0.07589178     1.46810626     0.01057038
C      0.03080314     0.05253473     0.00194888
C     -1.37895262    -0.52333571     0.01231915
C     -1.39596285    -2.05334144     0.00428363
C     -2.82893122    -2.62295092     0.01494623
C     -2.86487065    -4.08035007     0.00755411
C     -2.86703234    -5.28243548     0.00109669
H      0.81207252     1.83683046     0.00396587
H      0.57040171    -0.30174059    -0.89195686
H      0.58733955    -0.31126267     0.88153180
H     -1.90203215    -0.14254098     0.89840980
H     -1.91881462    -0.13311991    -0.85949104
H     -0.87139247    -2.43337169    -0.88044919
H     -0.85461101    -2.44277046     0.87470415
H     -3.36301067    -2.24911058     0.89851553
H     -3.37976700    -2.23978151    -0.85422763
H     -2.88215472    -6.34383562    -0.00460679
      16
Molecule       2702 -1528.29617423   OCCCCC#N
O     -0.07706405     1.45891329     0.01069691
C      0.03250712     0.04477323     0.00190581
C     -1.37919256    -0.52814448     0.01231697
C     -1.39570125    -2.05786860     0.00410388
C     -2.83326644    -2.61444009     0.01489737
C     -2.87173038    -4.07528235     0.00756542
N     -2.88266178    -5.23079856     0.00130442
H      0.80945711     1.83145930     0.00426229
H      0.57118132    -0.30996876    -0.89218978
H      0.58820789    -0.31967673     0.88156088
H     -1.90107832    -0.14724028     0.89887326
H     -1.91796736    -0.13762212    -0.85983298
H     -0.87412357    -2.43932806    -0.88117994
H     -0.85728884    -2.44891683     0.87500486
H     -3.37150158    -2.25750787     0.90090320
H     -3.38834717    -2.24810417    -0.85679145
      15
Molecule       2703 -1400.42982474   OCCNCC#N
O     -0.12467455     1.44068042    -0.05877056
C      0.00896307     0.02546072     0.00465039
C     -1.39559262    -0.55459617     0.00719999
N     -2.06785916    -0.20934359    -1.23990917
C     -3.47546554    -0.57667802    -1.24238490
C     -4.12552396    -0.17659975    -2.49404167
N     -4.64700374     0.15416636    -3.46998342
H      0.73360239     1.82175977    -0.26331584
H      0.55798778    -0.36147582    -0.86526006
H      0.53790096    -0.28696537     0.91736125
H     -1.33478772    -1.64673360     0.09566630
H     -1.93046175    -0.18226890     0.90065863
H     -1.96851977     0.79099070    -1.38350602
H     -3.56025085    -1.66709210    -1.14730029
H     -4.05794154    -0.14738420    -0.40535164
      15
Molecule       2704 -1417.06635579   OCCOCC#C
O     -0.01260525     1.41378219    -0.09227139
C      0.00916120     0.00565588     0.01628592
C     -1.39753223    -0.57135454     0.03324064
O     -2.00432689    -0.18544609    -1.18934605
C     -3.37589186    -0.52530485    -1.26122993
C     -3.93551080    -0.07059856    -2.52694651
C     -4.42003872     0.29601760    -3.56250637
H     -0.58947361     1.61073145    -0.83993632
H      0.57406649    -0.45599736    -0.80917119
H      0.51953665    -0.24141517     0.95294245
H     -1.37315769    -1.66912482     0.13162443
H     -1.96269590    -0.16001533     0.88496319
H     -3.50570681    -1.61677764    -1.16797864
H     -3.92940179    -0.06879502    -0.42322214
H     -4.84457328     0.62083642    -4.48022345
      14
Molecule       2705 -1333.18716506   OCCOCC#N
O     -0.00972212     1.41923252    -0.05190823
C      0.00645317     0.00853261    -0.01286782
C     -1.39956396    -0.56843157     0.02058616
O     -2.03558798    -0.15657620    -1.18446714
C     -3.39597361    -0.50417205    -1.23501717
C     -3.97195485    -0.01445796    -2.49111482
N     -4.45018283     0.36170352    -3.47205410
H     -0.54895769     1.66465863    -0.81245798
H      0.54702211    -0.41802611    -0.87220568
H      0.53893364    -0.28364409     0.89790722
H     -1.37502321    -1.66762051     0.08979250
H     -1.94837480    -0.17411002     0.88968395
H     -3.53713157    -1.59606617    -1.18561067
H     -3.95819132    -0.06545614    -0.39471882
      19
Molecule       2706 -1774.04331501   CCCCCC=O
C      0.00984837     1.60162452    -0.08017426
C      0.01332551     0.07177895    -0.01903204
C     -1.39445312    -0.52953681     0.05269846
C     -1.39694186    -2.06062601     0.11455505
C     -2.81374392    -2.65612646     0.19703565
C     -2.79403757    -4.16581250     0.14957111
O     -3.26794020    -4.89422205     0.98279390
H      1.02735953     2.00164049    -0.12728684
H     -0.53067716     1.96183779    -0.96259797
H     -0.47651685     2.03169378     0.80242143
H      0.53388211    -0.33014593    -0.89832109
H      0.59243137    -0.25918739     0.85311832
H     -1.91683084    -0.12953313     0.93235803
H     -1.97653283    -0.20137128    -0.81985151
H     -0.88401980    -2.46271655    -0.76976906
H     -0.81520547    -2.39377231     0.98364492
H     -3.33184728    -2.34071213     1.10753662
H     -3.39920144    -2.30669141    -0.66656362
H     -2.27883247    -4.58510318    -0.74818444
      18
Molecule       2707 -1669.55043823   CCCCNC=O
C      0.22257345     1.51909317    -0.09457051
C     -0.06366250     0.02278224     0.05642802
C      0.65942778    -0.60737173     1.25124544
C      0.36595770    -2.10479514     1.39443586
N      1.03710155    -2.71201151     2.53369093
C      2.06420695    -3.59471957     2.41185867
O      2.51654600    -4.00874762     1.36530766
H      1.29317711     1.70430640    -0.23458611
H     -0.30374641     1.94045921    -0.95648007
H     -0.09520966     2.07527914     0.79442577
H     -1.14539835    -0.13536463     0.16121091
H      0.23189468    -0.50229745    -0.86109711
H      1.74283211    -0.46817075     1.14959399
H      0.36506867    -0.08677758     2.17371297
H     -0.71597543    -2.26951090     1.48090765
H      0.71474000    -2.64963495     0.51388458
H      0.77438469    -2.42163414     3.46228842
H      2.45023428    -3.90983422     3.40230235
      17
Molecule       2708 -1599.98536600   CCCCOC=O
C     -0.16050719     1.47274389     0.22298294
C     -0.02406467    -0.02663870    -0.05512759
C     -1.37875799    -0.73428439    -0.17211576
C     -1.23368845    -2.22537077    -0.45054873
O     -2.51755734    -2.83533164    -0.64680313
C     -3.00964651    -3.60622622     0.33834118
O     -4.08511487    -4.12233365     0.28400463
H      0.81966701     1.95259958     0.30003293
H     -0.71618903     1.97383589    -0.57687773
H     -0.69586505     1.65400855     1.16125215
H      0.54571217    -0.17735908    -0.98145066
H      0.56593902    -0.49512138     0.74382049
H     -1.95442538    -0.59815265     0.75252225
H     -1.97181811    -0.28437517    -0.97716897
H     -0.66899338    -2.40063306    -1.37148604
H     -0.70336268    -2.72926562     0.36893219
H     -2.30790323    -3.71214941     1.19031387
      17
Molecule       2709 -1581.43932365   CCCOCC=O
C      0.01858452     1.52373968    -0.09868552
C     -0.02954358    -0.00546465    -0.05573414
C     -1.45085244    -0.53701447     0.05863883
O     -1.40856477    -1.95118618     0.09235687
C     -2.67190784    -2.54918563     0.19689734
C     -2.48479892    -4.05624916     0.22178383
O     -3.39189849    -4.84030460     0.30701757
H      1.04900352     1.88047894    -0.18097601
H     -0.53813224     1.91771661    -0.95606124
H     -0.41310810     1.96330870     0.80721784
H      0.42774175    -0.42648995    -0.95835812
H      0.55177857    -0.38117780     0.79397568
H     -1.93551101    -0.15079287     0.97199478
H     -2.06064202    -0.19672092    -0.79613560
H     -3.20342191    -2.24395418     1.11502776
H     -3.32828779    -2.28875518    -0.65164483
H     -1.42039176    -4.37206787     0.15313949
      17
Molecule       2710 -1582.62782658   CCOCCC=O
C     -0.08695858     1.52631649     0.03253304
C     -0.02812133     0.02078187    -0.16017425
O     -1.31262813    -0.51590106     0.09462714
C     -1.37127328    -1.91367152    -0.05590296
C     -2.80908802    -2.36093869     0.21019021
C     -2.92908068    -3.86398587     0.30768640
O     -3.67782754    -4.54136782    -0.34724175
H      0.89329761     1.97291715    -0.15829412
H     -0.81205430     1.97254880    -0.65377635
H     -0.38741414     1.77104693     1.05519751
H      0.28885964    -0.22723166    -1.18714212
H      0.71254786    -0.42968003     0.52232354
H     -1.06062693    -2.21077607    -1.07162601
H     -0.68040383    -2.40929426     0.64946916
H     -3.11347429    -1.93608039     1.17702157
H     -3.48911448    -1.99065184    -0.56015842
H     -2.25287979    -4.32954510     1.06389403
      17
Molecule       2711 -1579.95400873   COCCCC=O
C     -0.00605222     1.40874711    -0.12153980
O     -0.00405263     0.00252768    -0.17996647
C     -1.27061337    -0.56027250     0.07144349
C     -1.15249511    -2.07530555    -0.03441156
C     -2.48950332    -2.78469669     0.23147151
C     -2.33438659    -4.28870818     0.24368538
O     -2.97712339    -5.05648943    -0.42365178
H      1.01192263     1.74644634    -0.32989875
H     -0.68642032     1.84838330    -0.86821466
H     -0.30617562     1.77683773     0.87262228
H     -1.62939226    -0.27446659     1.07661790
H     -2.01340871    -0.18141698    -0.65244436
H     -0.78238349    -2.33093911    -1.03340579
H     -0.39439846    -2.41676318     0.68061128
H     -2.86494584    -2.48903908     1.22296022
H     -3.24940116    -2.51941948    -0.50948413
H     -1.54677672    -4.65832037     0.94288934
      16
Molecule       2712 -1477.23384620   COCCNC=O
C     -0.28695911     1.38012657     0.33198232
O     -0.03181373     0.02021470     0.06552396
C     -1.20895721    -0.74309803    -0.11307010
C     -0.79009245    -2.18966915    -0.32533792
N     -0.02484238    -2.68094107     0.80546674
C     -0.33589913    -3.81758525     1.47944656
O     -1.24622859    -4.57148332     1.20380602
H      0.67838536     1.87638851     0.45660909
H     -0.82963122     1.86106703    -0.49633913
H     -0.87783308     1.51140245     1.25177768
H     -1.85839430    -0.66048103     0.77373360
H     -1.77956820    -0.38296918    -0.98477500
H     -1.66462734    -2.83506813    -0.42949442
H     -0.19808012    -2.26076717    -1.24663117
H      0.72721821    -2.09766713     1.13676443
H      0.35296991    -3.98916456     2.33056005
      16
Molecule       2713 -1455.97194286   COCCOC=N
C      0.31615535     0.89481432     0.39793089
O     -0.00575396    -0.44699779     0.10906614
C     -1.39253866    -0.69052247     0.06426032
C     -1.61128098    -2.18723274    -0.07503512
O     -1.28375590    -2.88882419     1.11821595
C      0.01342002    -3.21798395     1.30211048
N      0.37737079    -3.72696063     2.39811630
H      1.40558220     0.97094147     0.41946686
H     -0.07391015     1.58068651    -0.37014932
H     -0.08326631     1.20651555     1.37481885
H     -1.88480000    -0.33342191     0.98284638
H     -1.85773258    -0.17156572    -0.79196911
H     -2.66884595    -2.39010596    -0.26344513
H     -1.02724561    -2.56822769    -0.92313394
H      0.64543289    -3.00917993     0.43137866
H      1.37181513    -3.94139950     2.36205520
      15
Molecule       2714 -1406.55808222   COCCOC=O
C      0.28277276     0.94367868     0.37536761
O     -0.02271077    -0.40473257     0.09475062
C     -1.40403443    -0.67378505     0.07307984
C     -1.58264147    -2.17598550    -0.05126962
O     -1.16214745    -2.84310449     1.14028239
C      0.14013468    -3.19174537     1.22963100
O      0.60620057    -3.66311320     2.22244155
H      1.37099137     1.03439134     0.38467425
H     -0.12576544     1.62004019    -0.39109630
H     -0.11049979     1.25214724     1.35557857
H     -1.88965481    -0.32092393     0.99686290
H     -1.89549389    -0.17377183    -0.77920672
H     -2.63787924    -2.42481151    -0.18561249
H     -1.02077877    -2.54638988    -0.91761844
H      0.69920196    -3.00974715     0.29477899
      17
Molecule       2715 -1584.48023453   OCCCCC=O
O     -0.07689666     1.47816064    -0.11089862
C      0.04123953     0.06620604    -0.03810207
C     -1.36496049    -0.51556000     0.03282560
C     -1.37319130    -2.04488199     0.10684583
C     -2.79520860    -2.62627357     0.19435310
C     -2.78944634    -4.13665602     0.15340285
O     -3.27626606    -4.85641329     0.98642908
H      0.80751264     1.85391610    -0.14417769
H      0.56633027    -0.33733122    -0.91986596
H      0.61629290    -0.24195755     0.85069197
H     -1.87282043    -0.09209474     0.90747202
H     -1.92575945    -0.17807337    -0.84743302
H     -0.86541509    -2.45996372    -0.77448327
H     -0.79560159    -2.37753802     0.97895795
H     -3.30863179    -2.30138881     1.10395179
H     -3.37855876    -2.27522220    -0.66980846
H     -2.27325915    -4.56478792    -0.73957856
      16
Molecule       2716 -1479.75204170   OCCCNC=O
O     -0.13760123     1.38196596     0.38975811
C      0.00308228     0.01944376     0.02118667
C     -1.38381395    -0.61075612     0.04045195
C     -1.36342289    -2.07800598    -0.39738074
N     -2.68514065    -2.68399844    -0.38015884
C     -3.02058954    -3.71899463     0.43599413
O     -2.27125355    -4.27680593     1.20946386
H      0.73781759     1.77878717     0.41682322
H      0.44388494    -0.07826679    -0.98520084
H      0.66476478    -0.51919958     0.71858611
H     -1.79987320    -0.53328477     1.05050881
H     -2.03734009    -0.02659051    -0.61996799
H     -0.93137322    -2.16681551    -1.40322337
H     -0.75105507    -2.67966430     0.27881680
H     -3.40609991    -2.29024394    -0.96405078
H     -4.08307861    -4.00862987     0.31021955
      16
Molecule       2717 -1459.08878240   OCCCOC=N
O     -0.10735745     1.41347887     0.01079346
C      0.00939281     0.00078297     0.00193488
C     -1.40164664    -0.57411916     0.01215193
C     -1.40720854    -2.09416346     0.00382228
O     -2.76989981    -2.52527468     0.01406537
C     -2.97116863    -3.85564918     0.00994036
N     -4.14535507    -4.31911276     0.01819537
H      0.77751334     1.78973145     0.00445310
H      0.55141782    -0.35016569    -0.89211212
H      0.56821599    -0.35989481     0.88165470
H     -1.93132552    -0.21363831     0.89973621
H     -1.94803221    -0.20394020    -0.86119657
H     -0.90056173    -2.48226458    -0.89139379
H     -0.88407943    -2.49205163     0.88514995
H     -2.04069236    -4.44180484    -0.00089398
H     -4.11526306    -5.33660345     0.01339500
      15
Molecule       2718 -1409.68119685   OCCCOC=O
O     -0.29468298     1.32357892     0.36341858
C     -0.03474280    -0.02649892     0.02175315
C     -1.37981796    -0.73476805    -0.09478564
C     -1.22976028    -2.20864309    -0.44986813
O     -2.51493500    -2.81004804    -0.65338903
C     -2.98908352    -3.62888852     0.30307200
O     -4.06169474    -4.14852674     0.23854018
H      0.54572591     1.78580027     0.43251454
H      0.51023897    -0.10144592    -0.93381718
H      0.58556287    -0.52125309     0.78791347
H     -1.91854241    -0.63503460     0.85421720
H     -1.98354185    -0.23692989    -0.86032990
H     -0.68195375    -2.33735604    -1.38864629
H     -0.68427265    -2.75233497     0.33345991
H     -2.27502362    -3.76868704     1.13964103
      15
Molecule       2719 -1393.45693952   OCCOCC=O
O     -0.07832763     1.47707922    -0.06423745
C      0.00325197     0.07112655     0.04807797
C     -1.37481183    -0.57081503     0.04012316
O     -1.97707604    -0.23506176    -1.20038968
C     -3.31124595    -0.65528966    -1.32312112
C     -3.82815280    -0.21603703    -2.68268538
O     -4.94046005    -0.44224670    -3.07612991
H     -0.63294970     1.65089792    -0.83338811
H      0.60609228    -0.36667346    -0.76339765
H      0.50454988    -0.15005554     0.99581873
H     -1.30062277    -1.66441112     0.15338174
H     -1.97940289    -0.17667045     0.87179620
H     -3.40685549    -1.75121056    -1.24589315
H     -3.95542331    -0.22027760    -0.54053469
H     -3.07702606     0.33939225    -3.28706535
      23
Molecule       2720 -2082.16866207   CCCCCCC
C     -0.05137185     1.59364851    -0.04323318
C     -0.00844000     0.06346762    -0.01405970
C      0.72360606    -0.49658851     1.21056250
C      0.77220392    -2.02771899     1.24884081
C      1.50408519    -2.58635563     2.47377130
C      1.55341130    -4.11777987     2.51326823
C      2.28650387    -4.66595183     3.74055643
H      0.95905916     2.01750049    -0.05791643
H     -0.58002015     1.96406855    -0.92730030
H     -0.56188787     1.99193260     0.84084245
H     -1.03235347    -0.33294029    -0.03537006
H      0.47748343    -0.30755782    -0.92631683
H      1.74831592    -0.09950503     1.23271363
H      0.23773661    -0.12519134     2.12390334
H     -0.25271039    -2.42404445     1.22642157
H      1.25821266    -2.39837755     0.33537003
H      2.52922710    -2.19043843     2.49680777
H      1.01849201    -2.21612580     3.38773284
H      0.52901820    -4.51288245     2.49077994
H      2.03908712    -4.48721624     1.60023531
H      2.30568788    -5.76043104     3.74159745
H      3.32416938    -4.31499750     3.77092468
H      1.80244243    -4.34081688     4.66835696
      21
Molecule       2721 -1892.81830730   CCCCCCO
C      0.01250602     1.57800459     0.01043368
C      0.00008639     0.04695712     0.00232912
C     -1.41334526    -0.54486019     0.01262533
C     -1.43493969    -2.07708181     0.00460264
C     -2.85068393    -2.66086243     0.01496432
C     -2.86809527    -4.18327442     0.00694867
O     -4.22320356    -4.60925621     0.01759160
H      1.03410954     1.97089383     0.00280487
H     -0.50635834     1.98246799    -0.86587494
H     -0.48951704     1.97298030     0.90076764
H      0.53911238    -0.31957494    -0.88154461
H      0.55582705    -0.32899166     0.87177856
H     -1.95384460    -0.17879903     0.89671343
H     -1.97056466    -0.16937976    -0.85701427
H     -0.89371392    -2.44150264    -0.87993878
H     -0.87698727    -2.45092445     0.87470142
H     -3.39638746    -2.31264770     0.90073205
H     -3.41314350    -2.30320274    -0.85644185
H     -2.34072424    -4.55632139    -0.88686904
H     -2.32380255    -4.56585036     0.88648067
H     -4.23588177    -5.57064709     0.01248558
      21
Molecule       2722 -1888.38307037   CCCCCOC
C      0.03666659     1.55324491     0.01003874
C     -0.00091332     0.02282363     0.00209653
C     -1.42452448    -0.54507759     0.01272229
C     -1.46409610    -2.07613523     0.00480207
C     -2.88139700    -2.63160689     0.01546352
O     -2.81769932    -4.04174879     0.00718604
C     -4.08596447    -4.64726563     0.01613104
H      1.06480441     1.92851428     0.00217621
H     -0.47517929     1.96644889    -0.86635988
H     -0.45816796     1.95686203     0.90056138
H      0.53077587    -0.35347314    -0.88175061
H      0.54765531    -0.36298450     0.87140823
H     -1.95686114    -0.16775418     0.89724606
H     -1.97375210    -0.15823990    -0.85724485
H     -0.94510494    -2.46219580    -0.88111744
H     -0.92814471    -2.47172288     0.87630349
H     -3.42655891    -2.27841520     0.90908429
H     -3.44366611    -2.26878116    -0.86357877
H     -3.93410938    -5.72959868     0.00879715
H     -4.66462813    -4.37671772     0.91447831
H     -4.68181447    -4.36705011    -0.86790375
      21
Molecule       2723 -1891.69192780   CCCCOCC
C     -0.01555132     1.55484429     0.00275443
C      0.01277434     0.02410003    -0.01816302
C      0.71695288    -0.54207549    -1.25523346
C      0.74535450    -2.06411482    -1.27629954
O      1.40984463    -2.49211930    -2.44504600
C      1.48861705    -3.89644173    -2.56154522
C      2.22033412    -4.23767959    -3.84871338
H      0.99877964     1.96878545    -0.00527240
H     -0.54013895     1.95218216    -0.87314821
H     -0.52313890     1.93305527     0.89557556
H      0.51273078    -0.34459773     0.88740125
H     -1.01468802    -0.36106838     0.02549324
H      0.21835287    -0.18901632    -2.16642044
H      1.74872669    -0.17234990    -1.30281644
H      1.26047486    -2.45070546    -0.37873495
H     -0.28278714    -2.46741105    -1.24999242
H      2.01794497    -4.32256388    -1.69146647
H      0.47616874    -4.33661026    -2.56415716
H      2.29726128    -5.32253377    -3.96864029
H      1.68777941    -3.82921549    -4.71234892
H      3.22965203    -3.81636783    -3.83940904
      21
Molecule       2724 -1891.69381033   CCCOCCC
C     -0.05140559     1.50396151    -0.04533548
C      0.01736589    -0.02349782     0.02212354
C      0.75183992    -0.52011281     1.25995480
O      0.77025365    -1.93034585     1.24518095
C      1.43100203    -2.49535937     2.35580508
C      1.39035905    -4.01256710     2.23442383
C      2.08752012    -4.71303787     3.40306378
H      0.94971331     1.94864555    -0.07040938
H     -0.58283581     1.83445277    -0.94241478
H     -0.57571044     1.91940656     0.82248722
H     -0.99221936    -0.45025308     0.02256508
H      0.52338651    -0.42121451    -0.86509078
H      1.78238908    -0.12224070     1.27887513
H      0.25323732    -0.15155811     2.17442473
H      2.47715313    -2.14293436     2.40110987
H      0.94741776    -2.17350416     3.29561984
H      0.34257610    -4.32820657     2.17191365
H      1.85888102    -4.29788172     1.28549542
H      1.61769241    -4.45850300     4.35966445
H      2.04431621    -5.80033897     3.29214167
H      3.14358089    -4.42812107     3.46759984
      19
Molecule       2725 -1704.44561229   CCCOCCO
C     -0.12281576     1.42758522     0.02029205
C      0.01220889    -0.09577480    -0.04464057
C      0.72447450    -0.56161501    -1.30694869
O      0.81764750    -1.97183221    -1.28746947
C      1.45011398    -2.52390221    -2.42624744
C      1.32172411    -4.03464772    -2.30652670
O     -0.03366829    -4.43037289    -2.24286182
H      0.85777527     1.91594219     0.00889919
H     -0.69566913     1.81468980    -0.82957812
H     -0.63666060     1.73733524     0.93463944
H      0.56710000    -0.46612842     0.82495142
H     -0.97721590    -0.56639849    -0.00805743
H      0.17539860    -0.22897882    -2.20479169
H      1.73272674    -0.11654858    -1.36458667
H      0.95189986    -2.17583163    -3.34564574
H      2.50987516    -2.22271617    -2.47542282
H      1.76264447    -4.51600948    -3.18571893
H      1.88213040    -4.37146691    -1.41947143
H     -0.43722789    -3.85736669    -1.57983618
      19
Molecule       2726 -1701.76928440   CCOCCCO
C      0.02365060     1.51138079    -0.06764486
C      0.02342594    -0.00753350    -0.03013785
O      0.67594594    -0.48749245    -1.18642185
C      0.73208402    -1.89472224    -1.25227174
C      1.45334709    -2.29092669    -2.53308517
C      1.56696595    -3.80031449    -2.69947391
O      2.25146275    -4.05115057    -3.91727692
H      1.04793134     1.89398445    -0.09385215
H     -0.49873766     1.87286748    -0.95796061
H     -0.47641263     1.91575684     0.81753261
H      0.53689859    -0.37226600     0.87645400
H     -1.00998044    -0.39336761     0.01228236
H      1.25976595    -2.29879218    -0.36978976
H     -0.28736703    -2.32005017    -1.23444280
H      0.91992636    -1.87353103    -3.39360903
H      2.45688960    -1.85256258    -2.53457187
H      2.10944162    -4.23229004    -1.84202247
H      0.56160903    -4.25338666    -2.70765030
H      2.32573964    -5.00321505    -4.02920605
      19
Molecule       2727 -1696.85588526   CCOCCOC
C     -0.82803098     1.31751122    -0.00561557
C      0.00556696     0.05185595     0.09886589
O      0.61083356    -0.19525966    -1.15360764
C      1.41066289    -1.35404194    -1.16641708
C      1.99433288    -1.49874069    -2.56334697
O      2.79449683    -2.65815290    -2.57526011
C      3.39340348    -2.89700892    -3.82526984
H     -0.19956390     2.16944656    -0.28039850
H     -1.60353205     1.20442778    -0.76856155
H     -1.31105571     1.53613186     0.95143525
H      0.77844351     0.15988853     0.87895334
H     -0.62539392    -0.80498604     0.39082801
H      2.22759996    -1.28469279    -0.42971364
H      0.82006836    -2.25078336    -0.91753100
H      1.17847954    -1.56935513    -3.30124733
H      2.58608745    -0.60284978    -2.81301170
H      2.64209488    -3.03819656    -4.61864753
H      4.05583951    -2.06974801    -4.12637446
H      3.98741867    -3.80985555    -3.73552251
      19
Molecule       2728 -1699.04275576   COCCCCO
C     -0.02289840     1.38132550     0.02287322
O      0.00094185    -0.02415990     0.00596205
C      0.64873330    -0.54941533    -1.13237242
C      0.61979890    -2.06948883    -1.05230573
C      1.30260284    -2.73321944    -2.25071278
C      1.27568913    -4.25373711    -2.17420789
O      1.92982500    -4.76171512    -3.32746204
H      0.99270283     1.80949801     0.02890464
H     -0.55973164     1.79372251    -0.84693127
H     -0.54034254     1.69075154     0.93444706
H      0.14689841    -0.20358362    -2.05351877
H      1.69091809    -0.18708003    -1.18245368
H      1.10554808    -2.37676800    -0.11802086
H     -0.42591995    -2.39309401    -0.98158604
H      0.81708951    -2.42616848    -3.18533904
H      2.34843498    -2.40971780    -2.32205707
H      1.77732313    -4.58769634    -1.25095281
H      0.23162691    -4.60404097    -2.12059036
H      1.91949712    -5.72196355    -3.28015721
      19
Molecule       2729 -1693.98251940   COCCCOC
C     -0.03569504     1.35682295     0.04388651
O      0.00493304    -0.04807277     0.00654387
C      0.65206374    -0.54816724    -1.14262215
C      0.63841648    -2.06910665    -1.07869753
C      1.31774505    -2.70924158    -2.28130693
O      1.25590765    -4.11067778    -2.13431166
C      1.85969186    -4.79988410    -3.20071536
H      0.97473953     1.79696546     0.05070866
H     -0.58279770     1.77499626    -0.81667369
H     -0.55155795     1.64584292     0.96286476
H      0.14038433    -0.19301353    -2.05509491
H      1.68915276    -0.17067503    -1.19265956
H      1.14110002    -2.39677718    -0.16287623
H     -0.39738190    -2.41907161    -1.02011635
H      0.82065354    -2.40037570    -3.21835556
H      2.36916027    -2.37820524    -2.35544582
H      1.37194163    -4.57576037    -4.16332659
H      2.92958334    -4.55295131    -3.29615392
H      1.76220024    -5.86915700    -2.99744536
      19
Molecule       2730 -1703.38449378   OCCCCCO
O     -0.07552948     1.45608582     0.01047122
C      0.02340318     0.03951931     0.00196292
C     -1.38774002    -0.53210660     0.01238647
C     -1.41267811    -2.06339719     0.00443245
C     -2.83302379    -2.63614846     0.01490688
C     -2.86021403    -4.15844507     0.00700956
O     -4.21792650    -4.57440664     0.01766506
H      0.81445794     1.81983386     0.00393786
H      0.56222958    -0.31689038    -0.89189543
H      0.57916266    -0.32635793     0.88151375
H     -1.91052380    -0.15098750     0.89811927
H     -1.92731170    -0.14158607    -0.85906808
H     -0.87573010    -2.43329110    -0.88043855
H     -0.85900107    -2.44267897     0.87490251
H     -3.37537109    -2.28348792     0.90066458
H     -3.39212353    -2.27407892    -0.85652320
H     -2.33515482    -4.53495593    -0.88680163
H     -2.31832495    -4.54445835     0.88660797
H     -4.23809003    -5.53565762     0.01286829
      17
Molecule       2731 -1516.70607433   OCCOCCO
O     -0.02096934     1.37439391    -0.10163508
C      0.01330974    -0.03797835    -0.13118782
C     -1.38602295    -0.62949798    -0.07520768
O     -2.07990525    -0.14742974    -1.21414301
C     -3.45547040    -0.49012199    -1.25187228
C     -3.98536207    -0.02985168    -2.60038888
O     -3.30945937    -0.66605633    -3.66587723
H     -0.66367396     1.63520492    -0.77157787
H      0.52374604    -0.41182517    -1.03363540
H      0.58852262    -0.36815696     0.73984239
H     -1.35016814    -1.73072911    -0.07615675
H     -1.89554943    -0.30040791     0.84359118
H     -3.57493115    -1.58024040    -1.15453973
H     -4.00186038    -0.00652577    -0.42628518
H     -5.04591624    -0.28722413    -2.68739796
H     -3.89845458     1.06705707    -2.66324519
H     -2.36913258    -0.56642465    -3.47672842
      12
Molecule       2732 -1236.52748899   N=C1OCC1C#C
N      0.00506173     1.23507830    -0.23452042
C      0.00393795     0.00796547    -0.00090893
O      1.02622187    -0.86232188     0.30907432
C      0.10635117    -1.98453822     0.45341592
C     -1.08188809    -1.07289191     0.03738265
C     -2.17960164    -0.90830217     0.96472553
C     -3.08497310    -0.78897973     1.74493347
H      0.94426168     1.63100156    -0.17101732
H      0.35773676    -2.79366383    -0.23507994
H      0.07590893    -2.34032255     1.48458413
H     -1.44980566    -1.29604046    -0.96886500
H     -3.88682806    -0.66823705     2.43089845
      11
Molecule       2733 -1152.30316806   N=C1OCC1C#N
N     -0.01874352     1.23246038    -0.22978220
C     -0.00289567     0.00820858     0.00589864
O      1.01582098    -0.85952897     0.32889652
C      0.10242216    -1.98845474     0.45278843
C     -1.08241025    -1.07955810     0.02593819
C     -2.17929428    -0.91996807     0.96279946
N     -3.04593769    -0.81565578     1.71944764
H      0.90851522     1.65297195    -0.15823371
H      0.36078809    -2.78782223    -0.24344667
H      0.06286445    -2.35619648     1.47915237
H     -1.46899473    -1.29784104    -0.97255457
      13
Molecule       2734 -1359.35054486   O=C1CCC1C#C
O     -0.04243782    -0.01613255     0.02716131
C     -0.05313220     1.17455839     0.06175545
C     -1.14551418     2.24134396     0.22338287
C     -0.02879855     3.26723788     0.57208945
C      1.07250721     2.26093967     0.08103781
C      2.25327169     2.03340809     0.87884253
C      3.21608352     1.83065477     1.56981816
H     -1.65057629     2.44454945    -0.72675075
H     -1.90411880     2.02879807     0.97985491
H     -0.05860173     4.22022394     0.04442531
H      0.05059128     3.44970636     1.64430449
H      1.34332383     2.47568729    -0.96135877
H      4.07087911     1.64956845     2.17312310
      12
Molecule       2735 -1276.04050523   O=C1CCC1C#N
O     -0.00654097    -0.01238488    -0.02023853
C     -0.03542985     1.17423308     0.04386237
C     -1.12602851     2.22964578     0.25944282
C     -0.00930067     3.27315091     0.55618500
C      1.08256555     2.27659059     0.03439603
C      2.27542643     2.05631450     0.82425746
N      3.20963249     1.87567676     1.48118751
H     -1.68297402     2.42536265    -0.66266408
H     -1.84087216     2.00660490     1.05439469
H     -0.06703442     4.21613482     0.01415597
H      0.10513511     3.47522842     1.62136788
H      1.35832773     2.48831148    -1.00495870
      12
Molecule       2736 -1230.46512001   O=C1CNC1C#C
O     -0.05983301    -0.01332427    -0.07807718
C     -0.05557939     1.17005854     0.02931975
C     -1.10939860     2.26844616     0.21753576
N     -0.00785322     3.21863231     0.51571385
C      1.05470176     2.27169619     0.06095535
C      2.19612849     2.09467086     0.93369459
C      3.14179815     1.91740518     1.65363292
H     -1.67271154     2.45181244    -0.70862131
H     -1.81960964     2.12162073     1.03800688
H     -0.03765328     4.07916933    -0.01770465
H      1.39438261     2.44766262    -0.97271063
H      3.97455083     1.76598851     2.29512688
      11
Molecule       2737 -1146.35437829   O=C1CNC1C#N
O     -0.04106548    -0.01274539    -0.10260001
C     -0.04284320     1.16665467     0.01802429
C     -1.08726718     2.26481508     0.24587695
N      0.02493330     3.21949904     0.48914382
C      1.06708732     2.27771846     0.01441535
C      2.21933226     2.10561981     0.88949546
N      3.13078135     1.94756069     1.58205111
H     -1.69227530     2.44473198    -0.65362122
H     -1.75684455     2.12039978     1.09991714
H     -0.02305951     4.08256630    -0.03770233
H      1.41806449     2.44182528    -1.01530697
      11
Molecule       2738 -1165.26123859   O=C1COC1C#C
O     -0.07455491    -0.00642075    -0.24413496
C     -0.03649711     1.16412278    -0.05071929
C     -1.02703079     2.27780727     0.29324918
O      0.04820665     3.23790156     0.28444492
C      1.07357514     2.26276514    -0.04569237
C      2.12448670     2.13129423     0.93944371
C      2.98795408     1.99547275     1.76410204
H     -1.78916784     2.47513605    -0.47091508
H     -1.50824021     2.18328159     1.27481528
H      1.48805285     2.44602834    -1.04680734
H      3.75546961     1.88159496     2.48979303
      10
Molecule       2739 -1079.65263177   O=C1COC1C#N
O     -0.07068704    -0.00975391    -0.25468104
C     -0.03578953     1.15699270    -0.05491797
C     -1.01922494     2.27602311     0.28962960
O      0.06285332     3.23544060     0.25804277
C      1.07553588     2.26240635    -0.05666041
C      2.11278711     2.13790392     0.96065024
N      2.92538972     2.01756544     1.77344725
H     -1.78799485     2.47430821    -0.46614164
H     -1.48401650     2.19294359     1.27937794
H      1.52893970     2.43141184    -1.04167036
      12
Molecule       2740 -1252.73982363   O=C1NCC1C#C
O     -0.06739700     0.00377187     0.04462318
C     -0.05205129     1.20037943     0.03111921
N     -1.02701674     2.15897683    -0.04771402
C     -0.14355926     3.32111972     0.04841815
C      1.05953497     2.31745517     0.07799424
C      1.92719268     2.33715033     1.23138801
C      2.63627729     2.34922009     2.20180694
H     -2.03189244     2.07732456    -0.08754445
H     -0.17080060     3.98386429    -0.82139680
H     -0.25895797     3.90064318     0.96785960
H      1.63349397     2.32680953    -0.85339759
H      3.26818758     2.35177796     3.05520683
      11
Molecule       2741 -1169.09469394   O=C1NCC1C#N
O     -0.05631986     0.00268589     0.03041217
C     -0.04944977     1.19682526     0.03111633
N     -1.01944608     2.15970414    -0.01400193
C     -0.13154441     3.32115530     0.05179518
C      1.06669801     2.31626681     0.05697018
C      1.94082525     2.33899292     1.21071660
N      2.62762029     2.36207871     2.14025034
H     -2.02471755     2.08162002    -0.05262058
H     -0.17157677     3.97346006    -0.82457544
H     -0.22729673     3.91143752     0.96629163
H      1.64949444     2.32327098    -0.86673875
      11
Molecule       2742 -1187.70223222   O=C1OCC1C#C
O     -0.10247751     0.06060978    -0.25463382
C     -0.02390257     1.21606400    -0.00829247
O     -1.02151751     2.08013444     0.35192461
C     -0.09516192     3.20023429     0.50611214
C      1.08097751     2.30826416     0.03625481
C      2.19980390     2.09749818     0.92463085
C      3.12024769     1.92149526     1.67607096
H     -0.36825728     4.02542975    -0.15310025
H     -0.04454285     3.52360268     1.54629039
H      1.41712201     2.54911496    -0.97754920
H      3.93605295     1.75875596     2.33639410
      10
Molecule       2743 -1102.61571328   O=C1OCC1C#N
O     -0.09070479     0.05798549    -0.25106265
C     -0.02099228     1.21081957    -0.00090915
O     -1.01024462     2.07552043     0.36835941
C     -0.08715364     3.19981502     0.50881772
C      1.08347294     2.30895117     0.02996950
C      2.20278549     2.10363997     0.92638544
N      3.08707390     1.94873331     1.65367669
H     -0.36370628     4.01841885    -0.15606725
H     -0.03040262     3.53094043     1.54595683
H      1.43755114     2.54372918    -0.97716827
      13
Molecule       2744 -1291.17540611   N=C1CCN1C=O
N     -0.05420684     1.23275984     0.42023231
C     -0.04092491     0.01971658     0.09428361
C     -1.09904097    -0.96813958    -0.38873993
C      0.03981465    -2.03314810    -0.44531103
N      0.96195544    -0.98293073     0.02680464
C      2.29789260    -0.95324443     0.30724415
O      2.88583402     0.03283232     0.69447395
H      0.88033413     1.54084580     0.69395870
H     -1.88928856    -1.17159077     0.33528287
H     -1.54590417    -0.71481593    -1.35115047
H     -0.06560733    -2.86889321     0.25120437
H      0.27928107    -2.41012237    -1.44293919
H      2.78687315    -1.93340163     0.14172553
      12
Molecule       2745 -1213.10381553   N=C1OCC1C=O
N      0.13349019     1.24620234    -0.05372266
C      0.02669914     0.00561155     0.07051528
O      0.90755493    -0.95384774     0.50739368
C     -0.07708952    -2.02395892     0.30510381
C     -1.10508289    -0.98978557    -0.17612431
C     -2.32433948    -0.76453254     0.69377634
O     -2.62226867    -1.46302084     1.62679786
H      1.05794329     1.57739685     0.22658045
H      0.27669386    -2.74077959    -0.43752715
H     -0.32813372    -2.51422694     1.24625275
H     -1.40441763    -1.04374975    -1.22665572
H     -2.92616872     0.12334641     0.40976267
      13
Molecule       2746 -1290.56546691   N=CN1CCC1=O
N      0.05227500     1.31414692     0.00727150
C     -0.00938651     0.04689742     0.00417292
N     -1.20557610    -0.64840766     0.01160393
C     -1.44721040    -2.10121888     0.00959565
C     -2.96878838    -1.79612042     0.02258671
C     -2.57184400    -0.30524753     0.02346203
O     -3.14523489     0.74095207     0.03090626
H      1.02544384     1.61529597     0.00037010
H      0.84694259    -0.64089302    -0.00461865
H     -1.07994709    -2.60514655    -0.88911084
H     -1.06566163    -2.60998455     0.89958297
H     -3.52095136    -2.10829159    -0.86525322
H     -3.50669598    -2.11312529     0.91743773
      12
Molecule       2747 -1229.13166238   O=CC1CNC1=O
O     -0.60561010     0.78401265    -0.58108478
C      0.21169300     0.95445639     0.28807120
C      1.39234171     1.88168578     0.17553197
C      1.52474443     2.70118871    -1.13079683
N      1.29340733     3.90796989    -0.32522934
C      1.16567368     3.27830328     0.87950327
O      0.96320400     3.64856815     2.00052936
H      0.12809784     0.44149418     1.26961706
H      2.30113234     1.39377560     0.53779869
H      2.51038000     2.66373144    -1.60259108
H      0.73937151     2.48907811    -1.85897668
H      1.22449659     4.88477310    -0.56870674
      11
Molecule       2748 -1163.77843372   O=CC1COC1=O
O     -0.56993600     0.68540261    -0.52820183
C      0.24591027     0.92471235     0.32282037
C      1.38403722     1.90552877     0.14564024
C      1.39899190     2.75603512    -1.12679390
O      1.17996034     3.97165938    -0.32749237
C      1.16471679     3.27405879     0.84316330
O      1.02258027     3.67536089     1.94976822
H      0.20776609     0.44495915     1.32267832
H      2.32950388     1.44519744     0.44569951
H      2.34699253     2.81663634    -1.66174989
H      0.56331479     2.57905724    -1.80328411
      12
Molecule       2749 -1237.73920977   O=CN1CCC1=O
O     -0.15007215    -0.02195881     0.00128086
C     -0.04175180     1.17535935     0.01009375
N      1.15491470     1.86891861     0.00282710
C      1.43000564     3.32088647     0.01112612
C      2.94547193     2.98119374    -0.00850811
C      2.52372931     1.49946028    -0.01536954
O      3.07012518     0.44157545    -0.02991546
H     -0.90441592     1.87305499     0.02454170
H      1.05706134     3.83960863    -0.87531850
H      1.07707650     3.82557835     0.91371658
H      3.48753253     3.29070750    -0.90341651
H      3.50755172     3.27680059     0.87871615
      17
Molecule       2750 -1660.33420666   CC1CCC1C#C
C     -0.14574216     1.53799656    -0.05901270
C     -0.00461819     0.02124927    -0.02850474
C      1.17150757    -0.52920360    -0.88827384
C      2.03460516    -0.65231698     0.39370112
C      0.72725208    -0.55626527     1.24399972
C      0.74108793     0.20828702     2.47306994
C      0.75902122     0.85927299     3.48511883
H      0.81416393     2.03612298     0.11371917
H     -0.52270996     1.86501182    -1.03407015
H     -0.83919810     1.88702479     0.71192067
H     -0.97688342    -0.44225593    -0.21875760
H      0.94383015    -1.50385308    -1.32852695
H      1.54513632     0.12833409    -1.67719271
H      2.63510571    -1.55502094     0.52309790
H      2.67447893     0.21831693     0.55177785
H      0.34859938    -1.56411292     1.44639928
H      0.77495394     1.42712693     4.38198769
      16
Molecule       2751 -1578.82825675   CC1CCC1C#N
C     -0.16318331     1.52717603    -0.00612725
C     -0.00970734     0.01148723    -0.03465011
C      1.19645985    -0.49829450    -0.87904936
C      2.02034995    -0.68034892     0.42221350
C      0.68756137    -0.61376852     1.23207628
C      0.67119356     0.13057243     2.47908155
N      0.66207490     0.74254594     3.46072910
H      0.78576510     2.02611259     0.21752430
H     -0.50966431     1.88841586    -0.97985708
H     -0.88703397     1.84055133     0.75210699
H     -0.97072466    -0.45389256    -0.26818383
H      0.98667814    -1.45060265    -1.37280024
H      1.59406034     0.19800300    -1.62070969
H      2.60591397    -1.59409164     0.53487373
H      2.66270197     0.17577924     0.63623368
H      0.30053709    -1.61920858     1.42046347
      15
Molecule       2752 -1451.58502417   CC1CNC1C#N
C     -0.15297045     1.54941967    -0.02719523
C     -0.02146214     0.03362935    -0.04335692
C      1.19960860    -0.50971644    -0.83605152
N      1.94336417    -0.63414833     0.43926930
C      0.68360985    -0.59914214     1.20814881
C      0.72622363     0.16662253     2.45513017
N      0.73552594     0.77083355     3.44048887
H      0.80450316     2.02346504     0.20788327
H     -0.48236143     1.91036907    -1.00690890
H     -0.88379777     1.87705708     0.71824353
H     -0.97624416    -0.43765110    -0.28281570
H      0.98667407    -1.46440076    -1.33610050
H      1.66254979     0.17289927    -1.55612234
H      2.50467917    -1.46942151     0.56144603
H      0.26009868    -1.58821324     1.43518378
      15
Molecule       2753 -1469.62968646   CC1COC1C#C
C     -0.29749902     1.52087624    -0.07241023
C      0.00615236     0.03261817    -0.06279003
C      1.32045309    -0.43897179    -0.72069812
O      1.77848464    -1.05443872     0.50168207
C      0.60894586    -0.60937012     1.23235312
C      0.92437876     0.27080617     2.34647905
C      1.17325952     0.99571442     3.27294400
H      0.55519365     2.10182338     0.29032427
H     -0.53301516     1.85499963    -1.08859852
H     -1.15564504     1.75517390     0.56530812
H     -0.86128719    -0.53552415    -0.40739185
H      1.22474222    -1.16815544    -1.53356507
H      1.98874006     0.37037913    -1.04317424
H      0.03748094    -1.47018924     1.60337789
H      1.39897709     1.63051416     4.09410887
      14
Molecule       2754 -1386.24309067   CC1COC1C#N
C     -0.30434027     1.52464994    -0.04453673
C      0.00491273     0.03785174    -0.05127961
C      1.31660290    -0.44122049    -0.71291999
O      1.72205655    -1.14233984     0.48846519
C      0.60112998    -0.63218346     1.22859834
C      1.00534446     0.27480297     2.30996829
N      1.30905623     0.99807452     3.15882585
H      0.54404781     2.10817076     0.32461248
H     -0.53850952     1.86594360    -1.05812388
H     -1.16687730     1.74819417     0.59087269
H     -0.85932692    -0.53292529    -0.39865602
H      1.22198708    -1.12217525    -1.56458320
H      2.01914512     0.36270315    -0.96563405
H     -0.00056474    -1.43950784     1.66202865
      15
Molecule       2755 -1472.49175715   CC1OCC1C#C
C     -0.26741383     1.51084605    -0.06482051
C      0.08291553     0.03918862    -0.03794884
O      1.28100716    -0.26237934    -0.79016192
C      1.94929391    -0.80688016     0.35842148
C      0.71100894    -0.56586499     1.26585359
C      0.88302547     0.29120187     2.41864230
C      1.03755097     1.00558740     3.37383824
H      0.54532219     2.11608082     0.34428195
H     -0.45384770     1.82386194    -1.09677595
H     -1.17114383     1.70126256     0.52333630
H     -0.75959329    -0.56119703    -0.40601566
H      2.22477040    -1.85920405     0.22084280
H      2.83943061    -0.23095886     0.63466871
H      0.22030733    -1.49643395     1.56257013
H      1.17130679     1.63323593     4.21987772
      14
Molecule       2756 -1389.79416675   CC1OCC1C#N
C     -0.27366356     1.51603001    -0.03237274
C      0.09364319     0.04907293    -0.02957419
O      1.29911641    -0.22977593    -0.77731000
C      1.94944743    -0.83094489     0.35135474
C      0.71852996    -0.57689856     1.26424008
C      0.92069333     0.29854804     2.40394255
N      1.08792034     1.00179253     3.30647148
H      0.53216279     2.12704128     0.38230479
H     -0.46419583     1.83990040    -1.05986121
H     -1.18007048     1.68700493     0.55743385
H     -0.73957517    -0.55857904    -0.40532859
H      2.17846981    -1.89026633     0.18917727
H      2.86232528    -0.30000348     0.64025039
H      0.21526183    -1.48716270     1.59479833
      15
Molecule       2757 -1449.51298790   CN1CCC1C#N
C     -0.01179193     1.49822439    -0.02159506
N     -0.01797693     0.05863099     0.11896851
C     -1.26327197    -0.63230989     0.50948566
C     -0.41567262    -1.62295645     1.34219684
C      0.69957276    -0.54116496     1.25789893
C      2.07586059    -0.95965770     0.99189895
N      3.16271412    -1.29705070     0.79024169
H      1.00666852     1.84395917    -0.22457419
H     -0.63935331     1.78424784    -0.87135768
H     -0.38612586     2.02373160     0.87701003
H     -1.91905367    -0.01498719     1.14509722
H     -1.84771863    -1.02836250    -0.32588902
H     -0.76525237    -1.87894908     2.34118305
H     -0.15233716    -2.52667972     0.79310190
H      0.69905899     0.09855812     2.15687223
      14
Molecule       2758 -1330.27175607   NC1CNC1C#N
N      0.21306663     1.45097586    -0.05791672
C      0.09470923     0.01956930     0.03023848
C      0.11349034    -0.50841761     1.48659742
N     -1.36020198    -0.65525236     1.43889538
C     -1.35326590    -0.63801247    -0.03655042
C     -2.40847997     0.14906024    -0.66696632
N     -3.20327161     0.80429285    -1.19232094
H      0.02368571     1.77538433    -1.00151658
H     -0.46315451     1.90454370     0.55029975
H      0.80532103    -0.44268376    -0.65665692
H      0.66897816    -1.45045465     1.58574889
H      0.47136944     0.19939120     2.24042547
H     -1.75188988    -1.48814605     1.86334212
H     -1.31659766    -1.62845672    -0.51201024
      13
Molecule       2759 -1265.34397882   NC1COC1C#N
N      0.32092959     1.40107640    -0.19921593
C      0.09325654     0.00921990     0.04272486
C     -0.06883427    -0.42753579     1.51231164
O     -1.24526763    -1.21399015     1.20012526
C     -1.32186856    -0.68748914    -0.13172015
C     -2.42369029     0.26085494    -0.31326419
N     -3.24531111     1.06112030    -0.46069430
H      0.43679173     1.59935888    -1.18683703
H     -0.44773563     1.97262494     0.13927154
H      0.85164942    -0.57472168    -0.48259497
H      0.72666893    -1.03845558     1.94827261
H     -0.30334315     0.40518239     2.18754030
H     -1.39285353    -1.48051107    -0.88409836
      15
Molecule       2760 -1476.12378195   OC1CCC1C#C
O      0.44560637     0.96182792    -0.69207158
C      0.06578296    -0.17238453     0.02137945
C     -0.07378632    -0.12932350     1.56643179
C     -1.29185984    -1.08068807     1.44357514
C     -1.42825448    -0.68185919    -0.06469733
C     -2.34799888     0.41222997    -0.30512741
C     -3.04994057     1.37103952    -0.50223500
H     -0.27468646     1.60245108    -0.62200140
H      0.73907262    -0.97724576    -0.28804164
H      0.78148819    -0.45224293     2.16335898
H     -0.37969161     0.86874122     1.89374057
H     -1.01196712    -2.13238857     1.54036229
H     -2.15597141    -0.88138711     2.07744086
H     -1.61358732    -1.49672935    -0.76983512
H     -3.70663707     2.18682280    -0.67912253
      14
Molecule       2761 -1393.73555373   OC1CCC1C#N
O      0.48140262     0.96788433    -0.66588010
C      0.06034247    -0.16518223     0.01917128
C     -0.02130041    -0.18677028     1.56774177
C     -1.28958287    -1.07199483     1.45181084
C     -1.46063205    -0.60253829    -0.03079464
C     -2.32608372     0.55497370    -0.17310473
N     -2.95605693     1.52018993    -0.27829850
H     -0.09787329     1.70463184    -0.43375067
H      0.66938827    -0.99362466    -0.35279219
H      0.83806326    -0.57772526     2.11491964
H     -0.26581185     0.80780622     1.95372398
H     -1.06073666    -2.13905874     1.48562037
H     -2.11777332    -0.86237288     2.12807284
H     -1.73055355    -1.35807461    -0.77164619
      13
Molecule       2762 -1264.32176590   OC1CNC1C#N
O      0.17056627     1.38665362    -0.16391079
C      0.08568240     0.00392603    -0.01067660
C      0.17769252    -0.54419833     1.43951230
N     -1.29996830    -0.65095217     1.46504290
C     -1.36745030    -0.61069891    -0.01099090
C     -2.44530624     0.20713068    -0.56184784
N     -3.28645261     0.86969808    -0.99660938
H     -0.45171335     1.80758973     0.44167173
H      0.76639225    -0.43173747    -0.74204662
H      0.71373035    -1.50170985     1.49139242
H      0.59527415     0.14161058     2.18335487
H     -1.69648669    -1.47523707     1.90147190
H     -1.37809106    -1.59295918    -0.50398405
      13
Molecule       2763 -1280.47323212   OC1COC1C#C
O      0.18242191     1.36280418    -0.27806458
C      0.10287088     0.00482873     0.04385762
C     -0.08148578    -0.40355305     1.52170159
O     -1.25249173    -1.18157695     1.19230224
C     -1.30427178    -0.63666459    -0.15283536
C     -2.41121926     0.27951508    -0.36790465
C     -3.34215253     1.01643242    -0.55229610
H      1.10853611     1.61977142    -0.30940207
H      0.87640594    -0.58377136    -0.46334259
H      0.69969719    -1.01541200     1.98569267
H     -0.32094885     0.45278186     2.16511679
H     -1.33980656    -1.44410530    -0.89394712
H     -4.15979639     1.67514799    -0.71166125
      12
Molecule       2764 -1198.33349765   OC1COC1C#N
O      0.28244570     1.39122580     0.08866941
C      0.15349387     0.00361108     0.13573882
C     -0.02287509    -0.50771995     1.57328580
O     -1.31127741    -1.09448972     1.26242716
C     -1.27369798    -0.61246925    -0.08962092
C     -2.32538686     0.35493290    -0.40623057
N     -3.13875402     1.12322383    -0.69489106
H      0.28523477     1.68342241    -0.82939402
H      0.92426350    -0.51130591    -0.44944186
H      0.69204573    -1.25945447     1.92053914
H     -0.10505062     0.30489003     2.30220299
H     -1.31860518    -1.43606089    -0.81273455
      17
Molecule       2765 -1634.11246847   CC1CCC1C=O
C     -0.58234866     1.36658955     0.02172901
C      0.09513703     0.00403584    -0.02204470
C      1.47467493    -0.15306174    -0.71755609
C      1.89237121    -1.14318527     0.39915375
C      0.71536043    -0.62263706     1.28666249
C      1.16637858     0.39459126     2.29750488
O      0.76475027     0.46331432     3.43203817
H      0.09078710     2.14677832     0.39200726
H     -0.91070240     1.66413543    -0.98015153
H     -1.46413258     1.35186682     0.67121733
H     -0.60267814    -0.73404632    -0.43147604
H      1.48209411    -0.51562484    -1.74819708
H      2.05347129     0.77542939    -0.67750345
H      1.73764518    -2.18665864     0.11610321
H      2.90038824    -1.04284150     0.81039163
H      0.10035270    -1.36419336     1.80020529
H      1.93738785     1.11218391     1.92724110
      16
Molecule       2766 -1529.77584155   CC1CCN1C=O
C     -0.34206239     1.46244766     0.09634215
C      0.05028896    -0.00244220    -0.03095131
C      0.91718526    -0.40777964    -1.26383294
C      2.00686050    -0.91596545    -0.27740694
N      1.16961585    -0.44025806     0.82522910
C      1.25122396    -0.73918211     2.14042739
O      2.18548973    -1.31615391     2.66014871
H      0.53078893     2.11077465    -0.02834106
H     -1.08123710     1.72238355    -0.66904641
H     -0.78549093     1.67115272     1.07512230
H     -0.83535290    -0.63904403     0.09314372
H      0.47937640    -1.17087072    -1.90747243
H      1.22618019     0.44173389    -1.87547100
H      2.16077270    -1.99976383    -0.26082159
H      2.98319882    -0.42609909    -0.33802493
H      0.36301142    -0.38362880     2.70391830
      15
Molecule       2767 -1443.50583975   CC1COC1C=O
C     -0.28960461     1.53539057    -0.06025888
C     -0.00130691     0.04125221    -0.03444000
C      1.29789313    -0.45823569    -0.70770294
O      1.72071417    -1.13892304     0.49195799
C      0.62576158    -0.61641803     1.24351056
C      1.02945886     0.34866011     2.33763697
O      2.13707478     0.78697838     2.49871940
H      0.57047670     2.11652502     0.28719917
H     -0.51886864     1.85702459    -1.08171895
H     -1.15037988     1.79287075     0.56555744
H     -0.87775505    -0.51983924    -0.36678866
H      1.17915650    -1.14792255    -1.55064767
H      1.99828271     0.33897337    -0.98806286
H      0.01217729    -1.40932049     1.69786133
H      0.17936703     0.64418836     2.99902494
      15
Molecule       2768 -1445.94622408   CC1OCC1C=O
C     -0.36167575     1.46802108     0.10018596
C      0.16954513     0.05180438     0.01077077
O      1.43061899    -0.03920015    -0.69035602
C      1.98343346    -0.89098645     0.32706578
C      0.77405049    -0.66487710     1.26544111
C      1.06709677     0.21650653     2.45009665
O      0.60148058     0.05791653     3.54941677
H      0.36730400     2.14743671     0.54861059
H     -0.59402846     1.83632723    -0.90379714
H     -1.28124523     1.49348625     0.69429228
H     -0.57950137    -0.59504821    -0.46830295
H      2.09455127    -1.92921405    -0.00976526
H      2.95413700    -0.52587506     0.68499485
H      0.23354682    -1.54925681     1.60322240
H      1.77683342     1.05093428     2.24414851
      16
Molecule       2769 -1507.77159451   CN1CCC1C=O
C     -0.31921309     1.50347242    -0.17842284
N     -0.18510171     0.08002374     0.04143143
C     -1.27483833    -0.64856207     0.71699037
C     -0.20874647    -1.52488466     1.41482198
C      0.80041484    -0.39982352     1.02441308
C      2.11533014    -0.86097698     0.43829260
O      3.17492475    -0.81500894     1.00796062
H      0.60708463     1.90383551    -0.60350153
H     -1.12518275     1.69099642    -0.89559699
H     -0.54457861     2.06628412     0.74664468
H     -1.83137371    -0.02538643     1.43627116
H     -1.98987598    -1.13699011     0.04669659
H     -0.32423391    -1.72105524     2.47972705
H     -0.01610715    -2.46114172     0.88645038
H      0.99234033     0.29035566     1.86044311
H      2.00990649    -1.28530100    -0.58715192
      15
Molecule       2770 -1447.81808482   OC1CCC1C=O
O      0.32672174     1.10357076    -0.61186290
C      0.08636860    -0.11774716     0.04429298
C     -0.07706700    -0.13508742     1.58835209
C     -1.31666966    -1.04826047     1.39850894
C     -1.37425595    -0.63279403    -0.11200972
C     -2.37237479     0.47218484    -0.35498808
O     -3.19825897     0.45700458    -1.23105342
H      1.25029809     1.34519938    -0.49016277
H      0.79038514    -0.89458952    -0.28487697
H      0.75430231    -0.51562760     2.18629902
H     -0.35274255     0.85854904     1.95255516
H     -1.08567632    -2.10956382     1.50827018
H     -2.19950781    -0.82159352     2.00037816
H     -1.54275286    -1.41880034    -0.84942717
H     -2.31924934     1.31972928     0.36472249
      14
Molecule       2771 -1321.94596044   OC1CNC1C=O
O      0.11677672     1.29532984    -0.32467636
C     -0.05237870    -0.07966029    -0.09674748
C      0.36942198    -0.58389996     1.30710404
N     -1.05013317    -0.49882673     1.72155891
C     -1.50324557    -0.53865188     0.31576842
C     -2.63922078     0.39813331    -0.02797875
O     -3.39281700     0.23433926    -0.95170890
H     -0.13142971     1.76680415     0.47888161
H      0.36976670    -0.59008091    -0.96207213
H      0.78233609    -1.60165182     1.27709550
H      1.05516207     0.06144379     1.86798766
H     -1.39124045    -1.24063463     2.32252061
H     -1.72645764    -1.53472977    -0.08981292
H     -2.71945383     1.27668850     0.65179354
      13
Molecule       2772 -1258.77646472   OC1COC1C=O
O      0.41827626     1.38447881    -0.12365436
C      0.16918619     0.03002347     0.05022592
C     -0.12592040    -0.56876728     1.45104512
O     -1.21682405    -1.36056784     0.90235798
C     -1.20767714    -0.58315208    -0.32385117
C     -2.40978362     0.34010503    -0.22724752
O     -2.35656507     1.53316804    -0.03315768
H     -0.41406462     1.85299543     0.03925314
H      0.97874763    -0.51748767    -0.43992556
H      0.63636790    -1.20416080     1.91042848
H     -0.48250629     0.17324236     2.17668717
H     -1.27494136    -1.21659990    -1.21686851
H     -3.38634675    -0.18738940    -0.26329276
      16
Molecule       2773 -1518.79944592   CN=C1OCC1C
C     -0.09339174     1.41822700    -0.07967862
N     -0.16771390    -0.03347162    -0.16994945
C      0.58297837    -0.63751264    -0.96520991
O      1.54853744    -0.15798769    -1.84205687
C      1.90242885    -1.51371563    -2.24836416
C      0.81215773    -2.09570163    -1.31788632
C      1.23480076    -3.02071847    -0.18344243
H      0.68578187     1.86761008    -0.70637627
H     -1.06123197     1.84609668    -0.36447630
H      0.08562505     1.70254166     0.96301415
H      1.76075832    -1.65126605    -3.32323634
H      2.93413846    -1.74762330    -1.96919753
H     -0.03235264    -2.52047181    -1.86848355
H      2.09373566    -2.61256926     0.35869713
H      0.41505773    -3.14168888     0.52991675
H      1.50762160    -4.01022027    -0.56384678
      15
Molecule       2774 -1395.58858919   CN=C1OCC1N
C      0.06451205     1.35815133    -0.05308095
N      0.23868324    -0.08817314    -0.07267094
C      0.59779467    -0.67737958     0.96919977
O      0.87651134    -0.18914902     2.24034178
C      1.00403523    -1.54011023     2.77736134
C      0.82540004    -2.13700062     1.36149253
N     -0.20645817    -3.13524450     1.18454989
H      0.83110967     1.82285863    -0.68374673
H     -0.90583527     1.60652923    -0.49580860
H      0.12272534     1.80090428     0.94813568
H      1.96939205    -1.68422666     3.26736732
H      0.18714896    -1.76972775     3.46791213
H      1.76276838    -2.52420487     0.95226402
H     -1.12012895    -2.72895094     1.36832652
H     -0.22485716    -3.43893831     0.21583136
      14
Molecule       2775 -1329.59906592   CN=C1OCC1O
C     -0.03093150     1.38890112     0.06400230
N     -0.06105351    -0.05777255     0.23523950
C     -1.12359894    -0.68074413     0.02660558
O     -2.38201704    -0.25609691    -0.36359992
C     -2.84078308    -1.63980589    -0.50837623
C     -1.48820057    -2.15460209     0.02268473
O     -0.77820688    -2.97075527    -0.87301824
H      0.82182085     1.65413185    -0.56934794
H     -0.94466744     1.80344973    -0.37700236
H      0.13358738     1.86332244     1.03795768
H     -3.72403484    -1.82615508     0.10535650
H     -3.02231007    -1.88933797    -1.55578028
H     -1.54429111    -2.59604936     1.02690188
H      0.15750214    -2.76759402    -0.75921634
      17
Molecule       2776 -1643.81564739   CCC1CCC1=O
C      0.13331008     1.68355985    -0.10442002
C      0.17127597     0.16545630     0.10240831
C      0.58126692    -0.59273536    -1.15856463
C      0.58217156    -2.15639598    -1.17292611
C     -0.17734141    -2.16082513    -2.53384902
C     -0.42292641    -0.65730444    -2.32676150
O     -1.18929583     0.13181150    -2.80209246
H      1.12364465     2.06903729    -0.37191346
H     -0.55707904     1.94465486    -0.91059386
H     -0.18896154     2.19655544     0.80682056
H      0.86798350    -0.08942220     0.91118517
H     -0.81653990    -0.18835146     0.42486465
H      1.53790209    -0.20482387    -1.53517302
H      1.56104408    -2.63717443    -1.16367105
H     -0.02191570    -2.57060353    -0.36163049
H      0.47255640    -2.34643350    -3.39541776
H     -1.06843035    -2.78557491    -2.63232372
      16
Molecule       2777 -1537.72701403   CCC1CNC1=O
C     -0.10413011     1.56134455    -0.02209527
C      0.09336046     0.04422929     0.07131406
C      0.73866235    -0.53260787    -1.18674065
C      0.80380817    -2.08441953    -1.33721478
N     -0.01806845    -1.93665470    -2.54117649
C     -0.16034218    -0.57332413    -2.45327077
O     -0.77325573     0.22916628    -3.10769822
H      0.85791189     2.07790594    -0.11218062
H     -0.70369169     1.81799486    -0.89940400
H     -0.60776109     1.94702224     0.86930458
H      0.71585159    -0.20345579     0.94051198
H     -0.87492821    -0.44679484     0.23438016
H      1.69875401    -0.04708232    -1.38857924
H      1.79799304    -2.50433903    -1.51939128
H      0.31478336    -2.63717123    -0.52759885
H     -0.43769232    -2.61343481    -3.16118975
      16
Molecule       2778 -1522.78099350   CCC1COC1=N
C     -0.03198413     1.60588038    -0.04422927
C      0.07195275     0.08024837     0.04526226
C      0.70893450    -0.53870940    -1.19904676
C      0.69362095    -2.07720773    -1.34558047
O     -0.10800330    -1.96231233    -2.56327418
C     -0.14016084    -0.58676648    -2.45839531
N     -0.71048372     0.27037736    -3.17518554
H      0.96043450     2.06365628    -0.12175153
H     -0.60647099     1.90210286    -0.92583861
H     -0.52061923     2.01626416     0.84442821
H      0.66554193    -0.20788262     0.92219198
H     -0.92558972    -0.35372182     0.18839512
H      1.69375420    -0.09862623    -1.38413517
H      1.64940519    -2.56498766    -1.55075760
H      0.14610137    -2.62146677    -0.57096346
H     -1.21952375    -0.16703473    -3.94545389
      15
Molecule       2779 -1473.87353300   CCC1COC1=O
C     -0.04052282     1.59689144    -0.04886766
C      0.09032202     0.07478705     0.06882206
C      0.72521584    -0.55213347    -1.17313147
C      0.70067310    -2.08468778    -1.33663162
O     -0.11163300    -1.95489401    -2.54875917
C     -0.14140952    -0.58657774    -2.43863127
O     -0.70714106     0.18606111    -3.14417135
H      0.94265209     2.07070266    -0.14326271
H     -0.62821621     1.86911917    -0.92974934
H     -0.52969502     2.01530492     0.83532825
H      0.69762414    -0.18674373     0.94399743
H     -0.89788203    -0.37344109     0.23161809
H      1.70623407    -0.10910081    -1.37163282
H      1.65109651    -2.57378776    -1.55831533
H      0.15456289    -2.63548593    -0.56701202
      16
Molecule       2780 -1517.53626936   CCC1NCC1=O
C      0.01417783     1.59636453     0.06807030
C      0.25668478     0.09694868    -0.12216732
C      0.66549754    -0.59777593     1.17236017
N     -0.39876348    -0.70393929     2.21685685
C     -0.18882384    -2.16535240     2.40091916
C      0.73582161    -2.13583935     1.17314178
O      1.25901798    -2.95616385     0.48109966
H      0.92227936     2.10679715     0.40879680
H     -0.30219073     2.06702639    -0.86749676
H     -0.76981262     1.76667924     0.81259967
H     -0.65341907    -0.38155340    -0.50135729
H      1.04414685    -0.07644255    -0.86538491
H      1.61108252    -0.17218657     1.54607549
H     -0.21160686    -0.15947911     3.04994496
H      0.34671684    -2.46344173     3.31319267
H     -1.09583410    -2.77367226     2.31452449
      15
Molecule       2781 -1453.30314509   CCC1OCC1=O
C      0.05724706     1.56441313     0.03139319
C     -0.22877075     0.07169028    -0.15698975
C      0.66818014    -0.55859675    -1.21277715
O      2.07799218    -0.56634571    -0.85702495
C      2.19848854    -2.00044650    -0.93204594
C      0.70922470    -2.09263417    -1.28778215
O     -0.07706043    -2.96262944    -1.50352226
H      1.10161199     1.72167763     0.31485275
H     -0.12942442     2.12275319    -0.89233338
H     -0.57756009     1.98809244     0.81489992
H     -0.08973259    -0.46108680     0.79116366
H     -1.26922588    -0.08994111    -0.46414668
H      0.51333911    -0.08097288    -2.19199340
H      2.88460479    -2.33487754    -1.72104117
H      2.49012353    -2.46035053     0.02061662
      16
Molecule       2782 -1537.51805338   CCN1CCC1=O
C     -0.18812258     1.55794668    -0.04820313
C      0.15761278     0.06669042    -0.00364626
N      0.77587160    -0.41549509    -1.21658434
C      0.27459609    -0.60044157    -2.58236359
C      1.67334708    -1.17553709    -2.94582995
C      2.02939899    -0.92495059    -1.46120986
O      2.98493463    -1.08904521    -0.74776849
H      0.71084995     2.15985576    -0.20916505
H     -0.89621129     1.77868683    -0.85352625
H     -0.64791457     1.86937569     0.89474961
H      0.87379052    -0.13775205     0.79841444
H     -0.74603151    -0.52233904     0.20669756
H     -0.55711922    -1.31065920    -2.65625837
H      0.00162664     0.32930818    -3.09276219
H      1.68918949    -2.22598965    -3.24113796
H      2.25647686    -0.58632344    -3.65564917
      15
Molecule       2783 -1393.11494686   CNC1COC1=N
C     -0.21777588     1.42913712    -0.16116703
N      0.18486265     0.03991585     0.06255141
C      0.79644911    -0.56717723    -1.10274786
C      1.04767347    -2.08611691    -0.99582568
O      0.09996266    -2.33014260    -2.08206426
C     -0.18478542    -0.98656123    -2.19051578
N     -0.98521101    -0.37715009    -2.93814867
H      0.61426720     2.09105328    -0.45910312
H     -0.96891059     1.45859585    -0.95401425
H     -0.66342889     1.82484421     0.75550481
H      0.84455792    -0.00091253     0.83364709
H      1.65284073    -0.00531476    -1.51398509
H      2.04547550    -2.44325348    -1.25994731
H      0.69814808    -2.53693189    -0.06433246
H     -1.50226602    -1.02318435    -3.53759499
      14
Molecule       2784 -1343.84102083   CNC1COC1=O
C     -0.20048266     1.42935741    -0.14695175
N      0.20722073     0.04308595     0.08723271
C      0.81911838    -0.56860621    -1.07370212
C      1.05514962    -2.08740657    -0.99194281
O      0.10659176    -2.30829506    -2.08657214
C     -0.18406880    -0.97209815    -2.17115984
O     -0.97209010    -0.43962933    -2.88406036
H      0.62811687     2.09156071    -0.45274913
H     -0.95605759     1.45206938    -0.93603053
H     -0.64541115     1.83074000     0.76716910
H      0.86236242     0.00795269     0.86203615
H      1.67426123    -0.01118695    -1.49504787
H      2.04860021    -2.44934705    -1.26206486
H      0.69571064    -2.55214511    -0.07209359
      15
Molecule       2785 -1448.80327469   COC1CCC1=O
C      0.05359488     1.31867670     0.24426323
O     -0.03907996     0.02694429    -0.33571509
C     -1.26490776    -0.59365718    -0.10658527
C     -1.42574839    -2.01704005    -0.70652281
C     -2.07692425    -2.51498973     0.61943722
C     -1.54124969    -1.23223742     1.28156346
O     -1.28051537    -0.91540088     2.40611552
H      1.03944657     1.71177977    -0.01308727
H     -0.71722513     1.99224070    -0.16173769
H     -0.05018287     1.27768470     1.33451505
H     -2.11166752     0.05888046    -0.38793543
H     -2.02217547    -2.09483590    -1.61520997
H     -0.44368789    -2.46419294    -0.87277921
H     -3.17107878    -2.53159757     0.59081256
H     -1.72459714    -3.45620167     1.04605010
      14
Molecule       2786 -1342.18565085   COC1CNC1=O
C     -0.02352193     1.34030998     0.23990052
O     -0.05517888     0.03903584    -0.32774563
C     -1.28488465    -0.59583835    -0.15505094
C     -1.29174232    -2.07029399    -0.64067951
N     -1.66916460    -2.44878809     0.72608924
C     -1.57611764    -1.18951535     1.26491425
O     -1.66268444    -0.76206206     2.38561627
H      0.97578262     1.74015747     0.05606306
H     -0.76637785     1.99853643    -0.23640590
H     -0.21679012     1.31231968     1.31831367
H     -2.11817847     0.01037769    -0.54155903
H     -2.03291005    -2.32486175    -1.40337080
H     -0.29778426    -2.40929223    -0.94576309
H     -1.77483638    -3.35212040     1.16387115
      14
Molecule       2787 -1327.27979092   COC1COC1=N
C     -0.18449886     1.37692025    -0.18035483
O      0.25011857     0.04998933     0.08068584
C      0.76551214    -0.58870717    -1.04627532
C      1.10817469    -2.07054363    -0.81175428
O      0.16820632    -2.46224190    -1.86355649
C     -0.23179237    -1.15705443    -2.05798106
N     -1.12017207    -0.66887537    -2.79531966
H      0.64870471     2.00382149    -0.53274977
H     -0.98366790     1.39627204    -0.93006275
H     -0.55653080     1.77659353     0.76514578
H      1.56664223    -0.00059122    -1.51824492
H      2.12300330    -2.39491658    -1.04883354
H      0.78845919    -2.44256839     0.16356867
H     -1.61977788    -1.39382739    -3.31432132
      13
Molecule       2788 -1277.42479112   COC1COC1=O
C     -0.15115912     1.39291107    -0.15146372
O      0.27090629     0.06073735     0.10722590
C      0.78000435    -0.57978989    -1.01887842
C      1.11861136    -2.06247344    -0.80774911
O      0.17205095    -2.44160695    -1.86089920
C     -0.24243983    -1.14515092    -2.03715211
O     -1.11182006    -0.74215300    -2.74004672
H      0.68712392     2.01168113    -0.50504622
H     -0.95324273     1.42210709    -0.89819440
H     -0.51848805     1.79457824     0.79456351
H      1.57346347     0.00644626    -1.50695985
H      2.13005067    -2.38504772    -1.05777815
H      0.80171918    -2.45004683     0.16162021
      15
Molecule       2789 -1456.53042629   OCC1CCC1=O
O     -0.23774218     1.54161183    -0.02541471
C     -0.01816005     0.16849785    -0.27130572
C     -1.29318912    -0.63840716    -0.01994072
C     -1.25545113    -2.19655009     0.09542138
C     -2.01242842    -2.12549966     1.46119666
C     -1.75685777    -0.61446009     1.44053440
O     -1.74040138     0.25114020     2.27494945
H     -0.58450386     1.61114870     0.87423679
H      0.30190446     0.07608733    -1.31462187
H      0.79515527    -0.23393796     0.35631067
H     -2.08714400    -0.28574642    -0.68778949
H     -1.75395964    -2.74807689    -0.70165468
H     -0.23699250    -2.57707992     0.20635410
H     -3.07982766    -2.35342587     1.37295990
H     -1.60960403    -2.67487734     2.31548448
      14
Molecule       2790 -1350.32382115   OCC1CNC1=O
O      0.04137619     1.37864082     0.19760507
C      0.05819625     0.00677015    -0.13352874
C     -1.36200306    -0.55833976    -0.12449700
C     -1.57485553    -2.10041023    -0.05136723
N     -2.20530795    -1.88278956     1.25981472
C     -1.96918275    -0.53363753     1.29410363
O     -2.10386776     0.31564573     2.14141016
H     -0.46439338     1.46620000     1.01770089
H      0.50844358    -0.07631846    -1.12845211
H      0.68755551    -0.57604794     0.56124179
H     -1.98024434    -0.05154627    -0.86871179
H     -2.24265803    -2.52646557    -0.80485461
H     -0.64922916    -2.68407612    -0.00533386
H     -2.46674833    -2.52715466     1.99206366
      14
Molecule       2791 -1335.67335758   OCC1COC1=N
O     -0.06403103     1.44452748     0.15265081
C      0.04194081     0.06326925    -0.10167548
C     -1.34258852    -0.59101848    -0.08753114
C     -1.47414291    -2.12116087     0.07596468
O     -2.11853743    -1.92956881     1.38160147
C     -1.98019318    -0.56633742     1.28270974
N     -2.21861647     0.35875927     2.09920427
H     -0.58567544     1.54599117     0.96273336
H      0.51160147    -0.04789553    -1.08480043
H      0.68948997    -0.44442079     0.63354049
H     -1.97137050    -0.16021447    -0.86971523
H     -2.14254517    -2.63456985    -0.61767565
H     -0.53886927    -2.67548343     0.18976157
H     -2.59300434     0.01162134     2.98315563
      13
Molecule       2792 -1285.42616436   OCC1COC1=O
O     -0.00489556     1.45248959     0.08956146
C      0.07579182     0.06111636    -0.12375329
C     -1.31942960    -0.57099827    -0.09681539
C     -1.47586815    -2.09253628     0.08297035
O     -2.10096330    -1.88032941     1.39644590
C     -1.95642020    -0.52419829     1.28966356
O     -2.20754474     0.31219772     2.10146426
H     -0.47280488     1.59431310     0.92261995
H      0.54149077    -0.08207403    -1.10398035
H      0.71783173    -0.43548798     0.62257069
H     -1.94891174    -0.12968434    -0.87260266
H     -2.16385402    -2.59792166    -0.59612869
H     -0.55100818    -2.66330728     0.19284788
      14
Molecule       2793 -1329.14976914   OCC1NCC1=O
O     -0.00288823     1.40349791    -0.18560359
C      0.01005231     0.08873112     0.32715840
C     -1.34583461    -0.58131888     0.08148934
N     -1.71019085    -0.56071506    -1.37106040
C     -1.84228645    -2.04631901    -1.43856225
C     -1.36839716    -2.11852050     0.02363322
O     -1.10675819    -2.99687073     0.78809436
H     -0.25328995     1.30928460    -1.11446152
H      0.80700434    -0.51559222    -0.13386102
H      0.21498806     0.15253585     1.39967819
H     -2.10592022    -0.15298331     0.74670083
H     -2.58712542    -0.08583696    -1.54781939
H     -2.86176754    -2.42752568    -1.57709071
H     -1.18867731    -2.52308849    -2.17700877
      13
Molecule       2794 -1264.14543574   OCC1OCC1=O
O      0.02775642     1.40952362    -0.14662451
C      0.04612692     0.06253774     0.27424998
C     -1.32957706    -0.56743812     0.08552123
O     -1.73115187    -0.52329488    -1.31262562
C     -1.81140252    -1.95990510    -1.44079342
C     -1.41436307    -2.09955129     0.03466362
O     -1.23755102    -2.99533275     0.80045296
H     -0.29541831     1.40578796    -1.05591630
H      0.79948246    -0.52467861    -0.27422690
H      0.31642523     0.05187846     1.33463842
H     -2.07091733    -0.07772051     0.72959251
H     -2.82079687    -2.30982958    -1.68968807
H     -1.09481596    -2.36981766    -2.16328632
      19
Molecule       2795 -1752.48710973   CC1CCC1CO
C     -0.56600105     1.40086838    -0.08604345
C      0.08015546     0.02201566    -0.03883945
C      1.48942905    -0.18160877    -0.66386103
C      1.83159383    -1.14808410     0.50208951
C      0.63123943    -0.56761737     1.30336678
C      1.04520795     0.45832691     2.34540097
O      1.70021097    -0.24216770     3.39545656
H      0.08986218     2.17331421     0.32945515
H     -0.78963746     1.68482944    -1.12062238
H     -1.50850069     1.42593512     0.47262424
H     -0.61134656    -0.70916935    -0.47268611
H      1.53634351    -0.57390825    -1.68304780
H      2.08457709     0.73676720    -0.62550156
H      1.67586195    -2.19514596     0.22949844
H      2.81368977    -1.05515671     0.97066139
H     -0.01245833    -1.30357680     1.79452176
H      1.71597579     1.21067311     1.89896846
H      0.15802902     0.99422578     2.71946806
H      1.99374303     0.40074457     4.04739698
      17
Molecule       2796 -1566.92063706   CC1COC1CO
C     -0.29694976     1.53019173    -0.15961795
C      0.00876350     0.04559318    -0.01365951
C      1.35462184    -0.49411848    -0.54632108
O      1.63915665    -1.15734660     0.70562694
C      0.48767795    -0.53879046     1.34381256
C      0.96965884     0.39394174     2.44519663
O      1.74187106    -0.33596549     3.37933405
H      0.53115154     2.15712180     0.18406424
H     -0.48464487     1.77899374    -1.20964404
H     -1.19056459     1.81095203     0.40761662
H     -0.82937361    -0.53935029    -0.40208238
H      1.31148956    -1.20270735    -1.38083091
H      2.09749667     0.28179618    -0.77762978
H     -0.16094182    -1.30614285     1.78408062
H      1.54999570     1.22479788     2.01443492
H      0.12113593     0.82358954     2.98941455
H      2.39084091    -0.82111915     2.85363734
      17
Molecule       2797 -1565.49117049   CC1OCC1CO
C     -0.34375963     1.52021034    -0.06480276
C      0.15607032     0.08889559    -0.02425485
O      1.44562194    -0.07111892    -0.66245818
C      1.92869650    -0.88632430     0.42731800
C      0.69358944    -0.55020755     1.28591800
C      0.97067014     0.37389464     2.45718556
O      1.65518038    -0.39743323     3.43530030
H      0.35751489     2.21009343     0.41176639
H     -0.46742441     1.83367546    -1.10631084
H     -1.31698432     1.60531423     0.43070567
H     -0.58602817    -0.56545423    -0.50708107
H      2.01758340    -1.94223042     0.14059969
H      2.89449115    -0.53806234     0.81027740
H      0.12621329    -1.41225585     1.64421066
H      1.58334239     1.22762990     2.12882873
H      0.02574170     0.77789414     2.85486621
H      1.90269950     0.18445857     4.15971324
      21
Molecule       2798 -1941.53751497   CCC1CCC1C
C     -0.08024485     1.60077852     0.06258157
C      0.07898520     0.08198103    -0.07216076
C      0.72059508    -0.55342891     1.15539393
C     -0.05573615    -0.57751369     2.50296028
C      0.53675028    -1.98512750     2.77777737
C      0.88599762    -2.10912164     1.26430353
C     -0.11662673    -2.94649148     0.47285879
H      0.89026528     2.08931195     0.20540945
H     -0.54373392     2.03480368    -0.82893482
H     -0.70811202     1.85837966     0.92245479
H     -0.90398082    -0.37020971    -0.25360792
H      0.68701879    -0.14370854    -0.95878940
H      1.70177108    -0.08959132     1.31931331
H      0.15646410     0.21226983     3.22779813
H     -1.13883377    -0.61309309     2.34469717
H      1.43045599    -1.93907315     3.40640283
H     -0.13629601    -2.74236000     3.19033484
H      1.89752842    -2.46934665     1.05016959
H     -1.15118018    -2.65269965     0.68260960
H      0.04145852    -2.85652844    -0.60714952
H     -0.01903659    -4.00553579     0.73620832
      19
Molecule       2799 -1755.82357757   CCC1CCC1O
C      0.13369975     1.41999972    -0.20592529
C     -0.01237397    -0.10409925    -0.16406513
C     -1.44449343    -0.55007768     0.14045522
C     -2.42483140    -0.45062219    -1.07011784
C     -2.21584988    -1.96761315    -1.33323447
C     -1.66311264    -2.08753876     0.11226525
O     -0.50242466    -2.85095800     0.34983034
H      1.16362215     1.71290101    -0.43304592
H     -0.51287570     1.86750312    -0.96885942
H     -0.13548411     1.86901734     0.75690968
H      0.31690993    -0.53421605    -1.11785454
H      0.65612753    -0.52158751     0.59662738
H     -1.78306551    -0.06031011     1.05985041
H     -3.44782390    -0.21713242    -0.76421651
H     -2.14167816     0.23281516    -1.87431478
H     -3.08783515    -2.57000168    -1.60109590
H     -1.42092672    -2.14918020    -2.06174227
H     -2.46681375    -2.37057122     0.80842983
H     -0.73337988    -3.78244713     0.28050956
      19
Molecule       2800 -1754.80261967   CCC1COC1C
C      0.07830221     1.59123480     0.08887602
C      0.05995466     0.05874998     0.07616515
C      0.64198852    -0.51913491    -1.21112966
C      2.18248871    -0.49682793    -1.33284736
O      2.25991969    -1.93315332    -1.25758610
C      0.81870632    -2.06221518    -1.32191295
C      0.27227668    -2.99234891    -0.25699959
H      1.09779389     1.97905088    -0.01475738
H     -0.51566928     2.00017843    -0.73606538
H     -0.33169512     1.98570529     1.02349762
H      0.62235852    -0.31930383     0.93870783
H     -0.97129677    -0.29488866     0.20177201
H      0.12321976    -0.08498436    -2.07141396
H      2.57340528    -0.11332456    -2.28481353
H      2.72598203    -0.01450579    -0.50964027
H      0.51937385    -2.43346015    -2.31397844
H      0.53676117    -2.65684559     0.74896599
H     -0.81835291    -3.06601718    -0.32880564
H      0.68814211    -3.99496438    -0.39937926
      19
Molecule       2801 -1755.05864353   CCC1OCC1C
C      0.16844052     1.56782429     0.03870200
C      0.01388946     0.04327001     0.02993545
C      0.53698571    -0.56784843    -1.25954721
O      1.96144410    -0.35501991    -1.43066886
C      2.20324635    -1.76203055    -1.62047962
C      0.71559446    -2.10975307    -1.39206638
C      0.39206700    -3.00581469    -0.20351535
H      1.21773337     1.84367990    -0.09866893
H     -0.40859874     2.02909447    -0.77056936
H     -0.17807912     1.99633636     0.98377813
H      0.55207615    -0.38616792     0.88207284
H     -1.04299488    -0.23194779     0.14558424
H     -0.01138533    -0.13403008    -2.11005846
H      2.59656066    -1.98051224    -2.62172916
H      2.90212125    -2.16234338    -0.87346121
H      0.22781675    -2.50284577    -2.28815393
H      0.89885335    -2.67411653     0.70792396
H     -0.68364065    -3.03271355    -0.00035750
H      0.71508958    -4.03324856    -0.40390932
      17
Molecule       2802 -1568.09219724   CCC1OCC1O
C      0.16909651     1.47520800     0.08448870
C      0.03795715    -0.04902583     0.01570515
C      0.51586772    -0.59331809    -1.32060334
O      1.92902711    -0.34732521    -1.55533883
C      2.23278334    -1.75546492    -1.55207991
C      0.73574205    -2.12090162    -1.43695102
O      0.31877199    -2.83989826    -0.30121497
H      1.20630088     1.77694943    -0.08706237
H     -0.45207465     1.96359575    -0.67500067
H     -0.14026448     1.85383554     1.06313720
H      0.61295894    -0.51891512     0.81963471
H     -1.00573681    -0.35472865     0.15907494
H     -0.08098254    -0.16377408    -2.13742459
H      2.75273888    -2.06734520    -2.46624244
H      2.82028703    -2.05569173    -0.67429664
H      0.31747020    -2.55016004    -2.35572130
H      0.46377011    -3.77699669    -0.46218401
      19
Molecule       2803 -1750.80099178   COC1CCC1C
C      0.24589525     1.55970129    -0.20845267
O     -0.34444568     0.32687095    -0.54902566
C      0.54460530    -0.56419636    -1.16652892
C      1.62215434    -1.28625898    -0.30909961
C      1.28037459    -2.58906663    -1.08516112
C     -0.06364314    -1.94252026    -1.54141972
C     -1.26928978    -2.35114444    -0.69849372
H      1.06382442     1.43980229     0.51793793
H      0.64825539     2.07588170    -1.09495877
H     -0.53230203     2.18266162     0.23942926
H      1.00882270    -0.08586975    -2.04461436
H      2.64970009    -0.91812061    -0.35360215
H      1.30898910    -1.34040173     0.73724504
H      1.96419538    -2.76624911    -1.91940077
H      1.20338963    -3.50869668    -0.49986270
H     -0.30371710    -2.05754538    -2.60267043
H     -1.05874425    -2.27699217     0.37294533
H     -2.13023873    -1.71023493    -0.90702495
H     -1.54871868    -3.38764237    -0.91593570
      17
Molecule       2804 -1566.03522120   COC1CCC1O
C      0.10702788     1.22024512     0.19840523
O     -0.22040929    -0.08505826    -0.22252199
C      0.57986935    -0.57238588    -1.28308949
C      1.92096563    -1.19235040    -0.80249131
C      1.19600541    -2.55892510    -0.64960978
C      0.07894995    -2.01309663    -1.58907721
O     -1.26474706    -2.29317368    -1.33482701
H      1.13176123     1.28232884     0.59163678
H      0.00809454     1.94265972    -0.62585054
H     -0.59157039     1.49024653     0.99395262
H      0.60916530     0.16051404    -2.10149335
H      2.67064485    -1.19665156    -1.59858772
H      2.36517874    -0.75493456     0.09416594
H      1.72440912    -3.46261073    -0.96002959
H      0.81011343    -2.69888421     0.36315011
H      0.28408082    -2.28067519    -2.63044839
H     -1.51572852    -1.72240188    -0.59658942
      17
Molecule       2805 -1562.66737788   COC1COC1C
C      0.21267937     1.43999920     0.06414695
O     -0.28608956     0.17100102    -0.29718140
C      0.52923866    -0.50407232    -1.21497609
C      1.76648867    -1.23909531    -0.64810939
O      1.21786420    -2.52163895    -1.00592994
C      0.01772902    -1.92362315    -1.56103935
C     -1.24792377    -2.41062488    -0.88529037
H      1.19011486     1.37276460     0.56509980
H      0.31981096     2.09681106    -0.81334546
H     -0.50559479     1.88573605     0.75594157
H      0.73783542     0.13477905    -2.08504083
H      2.72147627    -1.04315069    -1.15145174
H      1.89592887    -1.13009249     0.43643735
H     -0.03046776    -2.10869655    -2.64279177
H     -1.23615109    -2.17724638     0.18088244
H     -2.12808674    -1.93861712    -1.33344324
H     -1.33365599    -3.49415559    -1.01228657
      17
Molecule       2806 -1566.88047646   OCC1CCC1O
O      0.08150365     1.23841491    -0.45846251
C      0.02679511    -0.16168698    -0.22793923
C     -1.40458477    -0.51751314     0.13612306
C     -2.40000805    -0.42974143    -1.05669961
C     -2.27000777    -1.96600642    -1.25706662
C     -1.68643302    -2.05474477     0.17619687
O     -0.65322597    -2.96627312     0.46847893
H      0.99115803     1.47472270    -0.66209647
H      0.34485039    -0.71571173    -1.12940922
H      0.69720027    -0.46280406     0.59150075
H     -1.67893710     0.04148874     1.03501946
H     -3.40272381    -0.13749753    -0.73651448
H     -2.09911860     0.21313738    -1.88556400
H     -3.17052497    -2.54395050    -1.47672637
H     -1.51221742    -2.21409450    -2.00878713
H     -2.47441624    -2.26896031     0.90412618
H     -0.01279943    -2.93590292    -0.24931087
      15
Molecule       2807 -1379.89834243   OCC1OCC1O
O     -0.00522870     1.31330329    -0.32938062
C      0.07470714    -0.07828676    -0.08148994
C     -1.30887617    -0.60691577     0.27061346
O     -2.23779014    -0.31173513    -0.81143334
C     -2.36681050    -1.71221555    -1.14517062
C     -1.56183533    -2.12083274     0.11131963
O     -0.38864408    -2.87661278    -0.06228434
H     -0.71746292     1.42132981    -0.97241448
H      0.47653759    -0.62472926    -0.94606894
H      0.76485746    -0.22387190     0.75535774
H     -1.65645469    -0.15263321     1.20548024
H     -3.41649070    -2.02251191    -1.19606864
H     -1.85805279    -1.96935265    -2.08295725
H     -2.19163943    -2.53382294     0.90807476
H     -0.61974206    -3.81004374    -0.07033807
      13
Molecule       2808 -1376.13705067   C#CC1CC1C#C
C     -0.13963243    -1.21354466    -0.00441167
C     -0.06404552    -0.01380955     0.01889283
C      0.00405534     1.41578130     0.03300350
C      0.48873516     2.15628586     1.25969116
C      1.36098993     2.14572772     0.02393755
C      2.59120504     1.41455158     0.00113948
C      3.63354337     0.81602361    -0.02929472
H     -0.19755323    -2.27336137    -0.02280867
H     -0.76746943     1.91414908    -0.54671562
H     -0.00833760     3.08354608     1.52037255
H      0.81834752     1.55396104     2.09684580
H      1.36433296     3.06093715    -0.56093369
H      4.54935389     0.27976246    -0.05428064
      12
Molecule       2809 -1293.26940521   C#CC1CC1C#N
C     -0.09203319    -1.21101880    -0.00679033
C     -0.04563474    -0.01044258     0.01657380
C      0.00143399     1.42036132     0.03675262
C      0.48662349     2.15808145     1.26201787
C      1.34939801     2.16108010     0.01888321
C      2.58013504     1.42329884    -0.00482267
N      3.58059404     0.84376916    -0.02999805
H     -0.12134312    -2.27241885    -0.02699076
H     -0.77198773     1.91589449    -0.54256668
H     -0.00401852     3.08728116     1.52600316
H      0.82594328     1.55655929     2.09571750
H      1.37127704     3.07480811    -0.56508655
      12
Molecule       2810 -1247.92117841   C#CC1NC1C#C
C     -0.18718246    -1.21415238     0.00380665
C     -0.07873694    -0.01784618     0.02906202
C      0.02260774     1.41329222     0.01562639
N      0.52715944     2.08287359     1.22906608
C      1.35148357     2.13211024     0.00701767
C      2.60484250     1.43377034     0.01168105
C      3.66503486     0.86943180    -0.02096714
H     -0.27147852    -2.27262593    -0.00646629
H     -0.76641417     1.91645365    -0.54040655
H      0.04738120     2.97142046     1.35271896
H      1.35657975     3.06481769    -0.55416716
H      4.59707532     0.36089070    -0.03737797
      11
Molecule       2811 -1163.96731407   C#CC1NC1C#N
C     -0.12843423    -1.21359421     0.00150597
C     -0.05307328    -0.01533769     0.02701077
C      0.02175188     1.41704185     0.01898448
N      0.53233870     2.08880886     1.22569473
C      1.33760928     2.15583528    -0.00098307
C      2.59885553     1.45563843     0.00309862
N      3.61885314     0.91387641    -0.03149420
H     -0.18142713    -2.27455587    -0.01032323
H     -0.77404883     1.91469386    -0.53206228
H      0.05110057     2.97333944     1.36865206
H      1.35533976     3.08434554    -0.56593167
      11
Molecule       2812 -1184.16307882   C#CC1OC1C#C
C     -0.18367839    -1.20993639     0.00874857
C     -0.06467002    -0.01449628     0.01753367
C      0.03190539     1.41783366    -0.00155822
O      0.53019339     2.07511799     1.16836590
C      1.34122667     2.13004723    -0.00987141
C      2.59629826     1.43295028     0.00066030
C      3.66445306     0.88332001    -0.01578583
H     -0.27736615    -2.26801891     0.01016425
H     -0.80349877     1.93314690    -0.47577541
H      1.35785996     3.10883502    -0.48948286
H      4.60389526     0.38761987    -0.02272983
      10
Molecule       2813 -1098.86759922   C#CC1OC1C#N
C     -0.11731419    -1.20780987     0.00854866
C     -0.03573543    -0.00970024     0.01473889
C      0.03046452     1.42294873    -0.00098610
O      0.53133843     2.08758733     1.16648547
C      1.32443088     2.15871472    -0.01135893
C      2.58693927     1.45269996    -0.00233653
N      3.61069823     0.91783514    -0.02284172
H     -0.17480850    -2.26888360     0.00873065
H     -0.81114205     1.93167410    -0.46972657
H      1.35846985     3.13447393    -0.49321263
      11
Molecule       2814 -1208.28768035   N#CC1CC1C#N
N     -0.12485717    -1.16032416    -0.00386215
C     -0.05681788    -0.00648861     0.01223540
C      0.00109910     1.42865912     0.02988756
C      0.49117954     2.15155429     1.26271945
C      1.35195150     2.15534033     0.02107977
C      2.58119764     1.41265716    -0.00488051
N      3.58127042     0.83340543    -0.02814495
H     -0.77893185     1.91000800    -0.54981870
H     -0.00454197     3.07644861     1.53062046
H      0.82442329     1.54210236     2.09308711
H      1.37426843     3.06827592    -0.56394708
      10
Molecule       2815 -1077.84979707   N#CC1NC1C#N
N     -0.17692723    -1.15992940    -0.00824283
C     -0.07638587    -0.00957508     0.01810392
C      0.01579029     1.43069931     0.00916012
N      0.53138602     2.07508767     1.22081848
C      1.34048385     2.14732798     0.00043630
C      2.59651315     1.43643745     0.00055610
N      3.61394632     0.89071792    -0.03319213
H     -0.78146496     1.91804173    -0.54642115
H      0.05493468     2.95786925     1.38690671
H      1.36313352     3.07818908    -0.56060858
       9
Molecule       2816 -1011.19134870   N#CC1OC1C#N
N     -0.15340985    -1.15499218     0.00212903
C     -0.05479480    -0.00435058     0.01267023
C      0.02266473     1.43944664    -0.00322132
O      0.52835269     2.07871969     1.16389004
C      1.32766155     2.14954707    -0.01196227
C      2.58219820     1.43060530    -0.00473693
N      3.60152230     0.88797405    -0.02317937
H     -0.82396321     1.93481811    -0.47483634
H      1.36660041     3.12678284    -0.48952810
      13
Molecule       2817 -1353.05474236   O=CC1CC1C#C
O      0.00627079    -0.03404336    -0.37789243
C      0.04574965     1.09849049     0.03393445
C      1.27816492     1.92341022     0.07121250
C      1.16409851     3.41221818    -0.18592036
C      1.48063637     2.94369354     1.20701282
C      0.52263264     3.08432691     2.26648921
C     -0.25978054     3.21852998     3.16971563
H     -0.86461262     1.61224556     0.41356797
H      2.16805323     1.41243258    -0.27828828
H      1.95222786     3.88077690    -0.76303402
H      0.17038843     3.81157052    -0.35645579
H      2.51607675     3.04026558     1.51997614
H     -0.95353069     3.33084849     3.96582257
      12
Molecule       2818 -1269.39706248   O=CC1CC1C#N
O     -0.00698953    -0.03082356    -0.35002202
C      0.03597877     1.09558309     0.07200485
C      1.27520927     1.92100945     0.08332476
C      1.16133458     3.40454694    -0.18654087
C      1.50353386     2.94485462     1.20475816
C      0.54469016     3.09706839     2.26616009
N     -0.21856149     3.23192683     3.12463074
H     -0.86682506     1.60485444     0.47556462
H      2.15933525     1.40327309    -0.27034452
H      1.94385588     3.87358268    -0.77010384
H      0.16683546     3.80816639    -0.34145254
H      2.53396850     3.04907282     1.52653588
      12
Molecule       2819 -1225.38229331   O=CC1NC1C#C
O     -0.33056479     0.36698339     0.76860510
C      0.25006759     0.77181833    -0.20595909
C      1.36625915     1.76088981    -0.14188219
N      2.31494340     1.71253269    -1.26507911
C      1.44906626     2.88980019    -1.14559206
C      0.45606609     3.10883299    -2.16245611
C     -0.37633059     3.33300713    -2.99953834
H      0.00182869     0.43690659    -1.23423765
H      1.72327193     1.97794409     0.86170542
H      3.25374180     1.92961227    -0.94122098
H      1.89069054     3.80119589    -0.74666727
H     -1.11143534     3.51999492    -3.74308741
      11
Molecule       2820 -1140.59635140   O=CC1NC1C#N
O     -0.32776578     0.35688508     0.74867466
C      0.22861246     0.78424243    -0.22806586
C      1.36477065     1.75722962    -0.15341472
N      2.30333579     1.71701317    -1.28133611
C      1.46690834     2.90544835    -1.12875942
C      0.47148205     3.14384133    -2.14887191
N     -0.33117272     3.36434909    -2.95044640
H     -0.04997355     0.48650117    -1.26010601
H      1.73066148     1.95188378     0.85154049
H      3.25317420     1.90620781    -0.97331012
H      1.90839563     3.81560055    -0.73071741
      11
Molecule       2821 -1160.60511833   O=CC1OC1C#C
O     -0.26403496     0.31870702     0.75910593
C      0.28227933     0.76350799    -0.21674810
C      1.38280293     1.77569915    -0.14200870
O      2.30045398     1.77364614    -1.23493428
C      1.43397041     2.90014875    -1.12093952
C      0.44004204     3.09896169    -2.14134194
C     -0.38007491     3.31213088    -2.99315240
H      0.01998126     0.45589948    -1.24981948
H      1.80928362     1.93368486     0.84746632
H      1.92724575     3.80761274    -0.77313250
H     -1.10699260     3.49133175    -3.74721585
      10
Molecule       2822 -1074.28428826   O=CC1OC1C#N
O     -0.26955781     0.31686172     0.73658243
C      0.26201930     0.77478250    -0.23902320
C      1.38367182     1.76923346    -0.15077601
O      2.30223569     1.76803065    -1.24512400
C      1.46647888     2.90441531    -1.10966722
C      0.46549160     3.11458583    -2.13572782
N     -0.32850927     3.31474005    -2.95081177
H     -0.02234772     0.49598523    -1.27451447
H      1.81423641     1.90799640     0.83929679
H      1.95913438     3.81383459    -0.77038233
      12
Molecule       2823 -1233.17533340   O=CN1CC1C#C
O      0.10437274     0.27989092    -0.52456583
C      0.13928476     1.42066827    -0.14060987
N      1.21030493     1.98583255     0.54489881
C      2.58465935     1.79094842     0.16817213
C      1.95251443     3.16552969     0.09835660
C      1.66570459     3.76395711    -1.17674610
C      1.41390859     4.28468170    -2.23052286
H     -0.70801679     2.12483389    -0.22497812
H      3.27985125     1.57678076     0.97476619
H      2.77294752     1.27781501    -0.77037050
H      2.18587161     3.86762683     0.89561282
H      1.19667803     4.73654114    -3.16714637
      11
Molecule       2824 -1147.81208279   O=CN1CC1C#N
O      0.11005571     0.24864158    -0.46552358
C      0.12984559     1.39215420    -0.09754019
N      1.22091056     1.98075805     0.54966981
C      2.58404917     1.80117801     0.13376124
C      1.92885120     3.16587897     0.08696154
C      1.60403666     3.74559676    -1.19560292
N      1.33327231     4.22851207    -2.21054935
H     -0.73007825     2.08199718    -0.16134095
H      3.30890322     1.60704523     0.91836230
H      2.75393051     1.29191143    -0.81064784
H      2.17009534     3.89417226     0.85637172
      13
Molecule       2825 -1328.06668780   O=CC1CC1C=O
O     -0.03328760    -0.02670892    -0.43370998
C     -0.00254903     1.11302584    -0.04428920
C      1.24299643     1.91761234     0.04286243
C      1.17654488     3.41116859    -0.12634300
C      1.51669794     2.86703790     1.23452798
C      0.54724475     3.02025209     2.34943850
O      0.87153179     3.11110954     3.50623233
H     -0.93478216     1.64489126     0.25111321
H      2.11927231     1.39721947    -0.32782602
H      1.95891053     3.89906123    -0.69473168
H      0.18905249     3.84794867    -0.24752581
H      2.55195372     2.89809668     1.55602185
H     -0.52255784     3.07403548     2.04639870
      12
Molecule       2826 -1209.05888949   O=CC1CN1C=O
O      0.23997970     0.15934049     0.86323900
C      0.19377372     1.09767919     0.10796768
C      1.27936712     2.11620381    -0.03293182
C      1.67327215     2.87011422     1.23276013
N      2.55194442     1.92129963     0.62359622
C      2.99318583     0.75060272     1.25112959
O      3.36857045     0.71075701     2.39240800
H     -0.68959220     1.28041602    -0.54089939
H      1.30138473     2.65034334    -0.98049124
H      1.94535884     3.91802057     1.14717778
H      1.18469266     2.57186595     2.15695670
H      3.05460789    -0.09509064     0.54598666
      12
Molecule       2827 -1201.38256616   O=CC1NC1C=O
O     -0.49868179     0.77116956     0.90216552
C      0.16917071     0.86791110    -0.09455247
C      1.38586315     1.73147019    -0.17943790
N      2.34106106     1.40129127    -1.23361450
C      1.63473838     2.67448485    -1.34672897
C      0.67968841     2.80231531    -2.48901519
O      0.31751840     3.86378906    -2.92598051
H     -0.06274585     0.30521700    -1.02386239
H      1.73897131     2.09248436     0.78405726
H      3.29804195     1.53596530    -0.92078424
H      2.13765099     3.60311927    -1.08585208
H      0.34098204     1.83496851    -2.91743704
      11
Molecule       2828 -1134.17002693   O=CC1OC1C=O
O     -0.43929264     0.42943005     0.49768826
C      0.24997421     0.81938760    -0.40990186
C      1.37480988     1.78927166    -0.18785124
O      2.41369382     1.78328029    -1.15601346
C      1.61267090     2.94699043    -1.10770858
C      0.71500768     3.23124732    -2.28167769
O      0.37242070     2.41074655    -3.09148372
H      0.12338463     0.49300635    -1.45853868
H      1.67996025     1.90783332     0.85145684
H      2.08574532     3.82568161    -0.66623208
H      0.38431862     4.29091926    -2.34223944
      17
Molecule       2829 -1659.70544217   CCC1CC1C#C
C     -0.04127958     1.52896583    -0.23144056
C     -0.04428970     0.08101964     0.27189210
C     -1.40733722    -0.56763917     0.16546016
C     -1.86256824    -1.20850477    -1.11344811
C     -1.56602310    -2.08378684     0.09835093
C     -0.42554698    -2.95221856     0.10424610
C      0.52447033    -3.69103619     0.12016537
H      0.95377654     1.97554234    -0.14163992
H     -0.34108262     1.58172728    -1.28334118
H     -0.73782963     2.15072889     0.34202296
H      0.68297877    -0.51325953    -0.29189621
H      0.28833729     0.05264409     1.31733052
H     -2.18456117    -0.07257633     0.74346710
H     -2.89837709    -1.11314528    -1.41944140
H     -1.15171332    -1.25986470    -1.93104902
H     -2.43494813    -2.48518642     0.61208026
H      1.36137446    -4.34390946     0.13082481
      16
Molecule       2830 -1578.02629964   CCC1CC1C#N
C     -0.02747335     1.51471726    -0.22270406
C     -0.03441054     0.06038319     0.26159247
C     -1.40644833    -0.57212049     0.16381026
C     -1.88014274    -1.20243213    -1.11085624
C     -1.58235174    -2.08611023     0.09415280
C     -0.43481005    -2.94849092     0.07424448
N      0.49042987    -3.64380115     0.06288582
H      0.97218940     1.95030119    -0.13643104
H     -0.33646012     1.58452088    -1.27080872
H     -0.71259634     2.13336144     0.36723300
H      0.68153319    -0.53059722    -0.32066510
H      0.30970221     0.01426947     1.30211362
H     -2.17263490    -0.07957258     0.75764644
H     -2.91962401    -1.10834260    -1.40281296
H     -1.17969319    -1.25715467    -1.93695345
H     -2.43381006    -2.50605059     0.61877270
      16
Molecule       2831 -1534.36858336   CCC1NC1C#C
C     -0.06639193     1.52547156    -0.24809904
C     -0.03570750     0.10772183     0.33291092
C     -1.38468260    -0.56651675     0.25427725
N     -1.76436816    -1.13277779    -1.04381846
C     -1.54803891    -2.04906276     0.10504824
C     -0.43304876    -2.95375341     0.03925276
C      0.48741729    -3.72721488     0.01946163
H      0.91985696     1.99569681    -0.19247924
H     -0.37342884     1.50247509    -1.29822083
H     -0.77103787     2.16578525     0.29489626
H      0.69321665    -0.50455689    -0.20623244
H      0.28510319     0.13467283     1.38202205
H     -2.17256184    -0.07905856     0.82982624
H     -2.76296673    -1.03260166    -1.20680054
H     -2.43621427    -2.47454574     0.56827109
H      1.30255640    -4.40697964    -0.01073962
      15
Molecule       2832 -1451.53043084   CCC1NC1C#N
C      0.20835853     1.51552106     0.10024876
C     -0.25020598     0.07772439    -0.16656554
C      0.48844321    -0.54217984    -1.32869601
N      1.82668092    -1.07083061    -1.05804520
C      0.75293425    -2.01374226    -1.43830439
C      0.31559472    -2.94330462    -0.42439005
N     -0.06205595    -3.69586549     0.36795996
H      1.27711353     1.54196034     0.33346386
H      0.03591662     2.15878088    -0.76998429
H     -0.33420366     1.94766808     0.94567082
H     -0.09054868    -0.53860192     0.72365420
H     -1.32576888     0.05530383    -0.38122004
H      0.33681167    -0.04600473    -2.28767024
H      2.45052803    -0.93683554    -1.84936517
H      0.76965851    -2.44158125    -2.43722040
      15
Molecule       2833 -1471.42812860   CCC1OC1C#C
C     -0.04973214     1.49085646    -0.28282012
C     -0.03956832     0.11736958     0.39906899
C     -1.38380059    -0.56006982     0.31798417
O     -1.77162401    -1.09252562    -0.94859475
C     -1.55549953    -2.01909004     0.13014338
C     -0.44227482    -2.92383337     0.02144644
C      0.46552687    -3.70911278    -0.04657047
H      0.93271289     1.96698395    -0.21763638
H     -0.31199401     1.39280849    -1.34037538
H     -0.77874234     2.16293229     0.18320291
H      0.71254133    -0.53079175    -0.06022761
H      0.23040562     0.22263469     1.45774916
H     -2.19614871    -0.04821271     0.84052260
H     -2.47165909    -2.47166881     0.50967126
H      1.27052119    -4.39879443    -0.11457392
      14
Molecule       2834 -1387.20694521   CCC1OC1C#N
C     -0.23919676     1.48009930     0.16643331
C      0.32037022     0.08981821    -0.15940535
C      0.97887463    -0.54169011     1.03997080
O      0.12499998    -1.06098459     2.06231349
C      0.92960408    -1.99135514     1.33694841
C      0.23394278    -2.91344781     0.46422071
N     -0.29626142    -3.66649228    -0.23426411
H      0.55122653     2.15995573     0.50228357
H     -0.71007831     1.92377549    -0.71478051
H     -0.99017664     1.41799153     0.95933678
H     -0.47811362    -0.56653918    -0.51908813
H      1.06484696     0.15916840    -0.96244522
H      1.85106501    -0.01444426     1.43259532
H      1.73953833    -2.44613501     1.90473694
      16
Molecule       2835 -1530.22325580   CCN1CC1C#C
C     -0.12300417     1.56927617    -0.27744716
C     -0.00608569     0.15190954     0.27554693
N     -1.29887540    -0.52752720     0.18861126
C     -1.58423457    -1.25323396    -1.03559133
C     -1.32184041    -2.00077748     0.23982356
C     -0.12123705    -2.77795354     0.38785305
C      0.86669866    -3.44447149     0.55373332
H      0.82943175     2.09880259    -0.17852312
H     -0.39283850     1.55569335    -1.33866784
H     -0.89229747     2.13167032     0.25906612
H      0.78832660    -0.39882019    -0.25234632
H      0.27753764     0.18070194     1.33360406
H     -2.59963089    -1.18175081    -1.41629321
H     -0.80631260    -1.30825308    -1.79570583
H     -2.17728875    -2.39416945     0.78466431
H      1.73938265    -4.03397859     0.68941921
      15
Molecule       2836 -1447.29787947   CCN1CC1C#N
C      0.26763423     1.55731965     0.08016152
C     -0.24188116     0.13636742    -0.13792809
N      0.49794362    -0.49758192    -1.23341110
C      1.71233118    -1.21156379    -0.89435846
C      0.48710455    -1.96142785    -1.33233642
C     -0.21714523    -2.77083361    -0.36645316
N     -0.80516844    -3.42449739     0.38557252
H      1.32045991     1.55660119     0.38073035
H      0.17679799     2.14598839    -0.83673880
H     -0.30783497     2.04925777     0.86958058
H     -0.17077331    -0.44205767     0.79698718
H     -1.29849502     0.15071446    -0.42594606
H      2.54421821    -1.11329486    -1.58571601
H      1.98508571    -1.30028475     0.15613214
H      0.42987469    -2.34670549    -2.34662516
      15
Molecule       2837 -1465.19444953   COC1CC1C#C
C      0.15761927     0.99432161     0.39113893
O     -0.18998326     0.01966366    -0.57848536
C     -1.38598834    -0.61464767    -0.30395792
C     -1.56757983    -1.97459653    -0.87528729
C     -1.41104975    -1.82197282     0.64034340
C     -0.21369206    -2.26867275     1.28391348
C      0.78166807    -2.64573262     1.84544708
H      1.09927388     1.44215660     0.06669758
H     -0.60801726     1.78198678     0.45746666
H      0.29227688     0.54259812     1.38153629
H     -2.25272284     0.04698513    -0.24642569
H     -2.53950977    -2.26195012    -1.25902584
H     -0.71527756    -2.38762818    -1.40113503
H     -2.31906376    -1.93877343     1.22564752
H      1.66297729    -2.98165750     2.33221610
      14
Molecule       2838 -1383.31638651   COC1CC1C#N
C     -0.40736939     1.01402660    -0.04237202
O      0.59330333     0.01878906     0.12541882
C      0.97831582    -0.57749687    -1.05425200
C      1.56386954    -1.93746047    -0.95028194
C      0.18331027    -1.77813119    -1.59051465
C     -0.97692483    -2.22836118    -0.88068461
N     -1.92583446    -2.58506818    -0.32223130
H     -0.05969373     1.81773172    -0.70726433
H     -1.33287438     0.58689183    -0.44705748
H     -0.60501379     1.42882274     0.94740212
H      1.36023481     0.10182554    -1.81826868
H      2.38350435    -2.21472993    -1.60206324
H      1.58440858    -2.37396889     0.04098066
H      0.11969836    -1.88676416    -2.66813122
      15
Molecule       2839 -1469.82170436   OCC1CC1C#C
O      0.25131359     0.74443722     0.84419445
C     -0.08761311     0.18435301    -0.41583663
C     -1.43715888    -0.46702645    -0.28323153
C     -1.88804562    -1.49743712    -1.27395123
C     -1.56988465    -1.92169907     0.15396342
C     -0.41455885    -2.72715447     0.42014375
C      0.54642401    -3.41568676     0.64497888
H      1.13306887     1.12176922     0.77582793
H     -0.13618721     0.96230936    -1.19571659
H      0.65117004    -0.56458535    -0.73695923
H     -2.20017254     0.19526170     0.11506506
H     -2.92646832    -1.50758597    -1.58483171
H     -1.18441387    -1.80927305    -2.03809750
H     -2.42604204    -2.13912319     0.78558850
H      1.39373972    -4.02147128     0.84954576
      14
Molecule       2840 -1389.72639573   OCC1CC1C#N
O      0.34934061     0.72122858     0.69741565
C     -0.15286519     0.23740302    -0.53259549
C     -1.50876602    -0.42547778    -0.39057893
C     -1.89729860    -1.55407632    -1.29423070
C     -1.59915520    -1.84296062     0.16980584
C     -0.38891487    -2.51901341     0.54284333
N      0.60167522    -3.02800017     0.85997872
H      0.63056263    -0.04022540     1.21691571
H     -0.24714620     1.10835244    -1.18987473
H      0.55120793    -0.45829202    -1.01248569
H     -2.29961859     0.23489805    -0.04834044
H     -2.92969489    -1.65303883    -1.60819911
H     -1.16787020    -1.89544409    -2.02036886
H     -2.44367126    -2.06698724     0.81194078
      14
Molecule       2841 -1345.85281619   OCC1NC1C#C
O      0.02572416     1.35074414    -0.40663655
C      0.01585910     0.13739771     0.32595331
C     -1.34515263    -0.51611059     0.26204471
N     -1.69052320    -1.05716795    -1.05944393
C     -1.52831387    -1.99160024     0.08268791
C     -0.43355833    -2.92285238     0.04006129
C      0.46080212    -3.72623472     0.03413243
H     -0.21386683     1.11497049    -1.31068969
H      0.77524281    -0.56627966    -0.04051326
H      0.26513525     0.39546722     1.36025192
H     -2.13141970    -0.00276738     0.81270487
H     -2.68093137    -0.93433093    -1.25306302
H     -2.44100951    -2.40257230     0.50960881
H      1.25695805    -4.42889958     0.01928049
      13
Molecule       2842 -1262.37083896   OCC1NC1C#N
O      0.02644467     1.36559099    -0.34553481
C      0.03686334     0.10219814     0.29171324
C     -1.33646437    -0.52898420     0.24657177
N     -1.72875892    -1.05327753    -1.06519496
C     -1.55000923    -1.99847910     0.05645202
C     -0.45091234    -2.93006281    -0.04398647
N      0.41947429    -3.68915353    -0.09524014
H     -0.18706130     1.20501562    -1.27189631
H      0.77026659    -0.57951090    -0.16021507
H      0.33515213     0.27822273     1.32998614
H     -2.09892294    -0.01900209     0.83233545
H     -2.72162919    -0.92083554    -1.23820250
H     -2.43718982    -2.42754232     0.51429449
      13
Molecule       2843 -1282.04577085   OCC1OC1C#C
O      0.03175352     1.37591430    -0.36839901
C      0.02950351     0.13936805     0.32405646
C     -1.33371150    -0.50329114     0.26956091
O     -1.69918174    -1.05158569    -1.00157989
C     -1.53478119    -1.95958747     0.10136660
C     -0.44693290    -2.89972787     0.04125469
C      0.43154954    -3.71958668     0.00920006
H     -0.20175932     1.18364195    -1.28362619
H      0.77911605    -0.55755970    -0.07351794
H      0.29231957     0.36606408     1.36288982
H     -2.13446153     0.05796860     0.75350437
H     -2.47309264    -2.37583613     0.46745925
H      1.21416942    -4.43714667    -0.02392196
      12
Molecule       2844 -1197.18139026   OCC1OC1C#N
O      0.03856130     1.38587607    -0.30332082
C      0.05514522     0.09877331     0.28304263
C     -1.32421400    -0.51378855     0.26690354
O     -1.76216868    -1.03222352    -0.99508964
C     -1.56839297    -1.95929075     0.07293330
C     -0.47770889    -2.90182395    -0.06860249
N      0.37613767    -3.67504228    -0.16260423
H     -0.18631402     1.27625078    -1.23399799
H      0.76569846    -0.57563290    -0.21389770
H      0.38371445     0.23339525     1.31894859
H     -2.09193264     0.04503313     0.80270206
H     -2.47945489    -2.39577777     0.47801201
      17
Molecule       2845 -1635.50302946   CCC1CC1C=O
C     -0.23129581     1.56984109     0.17203213
C      0.17408149     0.11633966    -0.10044816
C      0.82852243    -0.52269473     1.10978781
C      0.03523932    -1.23430654     2.15279746
C      0.99807575    -2.03529617     1.27918289
C      0.44163056    -2.99209966     0.29917093
O      0.98359775    -4.01835778    -0.03378762
H      0.63912472     2.17916494     0.43889993
H     -0.69604956     2.02101600    -0.70966691
H     -0.94531164     1.63150083     0.99982667
H     -0.71090232    -0.45556157    -0.40006885
H      0.86528594     0.08012054    -0.95175651
H      1.68904581     0.03236734     1.47724339
H      0.29130786    -1.12690950     3.20046613
H     -1.02465368    -1.38095419     1.96387335
H      1.92542179    -2.37255477     1.72950160
H     -0.55227097    -2.71213362    -0.11995416
      16
Molecule       2846 -1518.12487324   CCC1CN1C=O
C     -0.09301980     1.36301187     0.42938137
C     -0.09302471    -0.13078922     0.08342807
C     -1.47417082    -0.68401111    -0.19672759
C     -1.77074726    -2.14718316    -0.01678181
N     -2.33243136    -1.16452171     0.87900263
C     -2.08924475    -1.11990443     2.23800003
O     -1.98967621    -2.08587015     2.95594378
H      0.92721906     1.73083433     0.57151622
H     -0.55240493     1.95260356    -0.37117969
H     -0.65134471     1.56185846     1.34966069
H      0.52256662    -0.29755754    -0.80971668
H      0.36926301    -0.70883785     0.89277241
H     -2.01991114    -0.16100699    -0.98236411
H     -2.47136424    -2.64575472    -0.68075870
H     -0.98293825    -2.77997201     0.38516868
H     -2.07323432    -0.08049020     2.61816824
      16
Molecule       2847 -1510.78552249   CCC1NC1C=O
C     -0.06663281     1.53604382     0.02340095
C      0.00987615     0.02648366     0.27835135
C     -1.34927244    -0.62827147     0.15552639
N     -1.80366211    -1.00735325    -1.17554925
C     -1.57831729    -2.07815721    -0.17899163
C     -0.45951058    -3.01477497    -0.47553461
O     -0.37047532    -4.11890657     0.00118104
H      0.91829701     2.00206566     0.11866256
H     -0.44212780     1.73824041    -0.98449188
H     -0.73763457     2.02642267     0.73762929
H      0.70269827    -0.43134230    -0.43368846
H      0.40747320    -0.16681657     1.28236790
H     -2.09810483    -0.21781562     0.83472483
H     -2.80011490    -0.84895708    -1.29437140
H     -2.43249948    -2.55597655     0.29500888
H      0.29458748    -2.61874526    -1.18924818
      15
Molecule       2848 -1446.74943620   CCC1OC1C=O
C      0.54084808     1.50522311     0.15865039
C      0.04074136     0.05593125     0.11586522
C      0.26954197    -0.56772150    -1.24130822
O      1.57889728    -1.01972297    -1.55973649
C      0.54060106    -2.00606083    -1.49558806
C      0.64553996    -2.99868765    -0.38463539
O      0.10452485    -4.07487890    -0.41071356
H      1.61586896     1.54952235    -0.03944637
H      0.03485840     2.12116447    -0.59263633
H      0.35568241     1.95340157     1.13867845
H      0.54186692    -0.53363161     0.88863233
H     -1.03415537     0.02183807     0.33323718
H     -0.21920106    -0.04190711    -2.06585718
H      0.22569081    -2.43079457    -2.44798389
H      1.27848578    -2.67212234     0.46806046
      16
Molecule       2849 -1505.03816327   CCN1CC1C=O
C     -0.13461529     1.63676886    -0.32885192
C      0.05221143     0.21189712     0.18641349
N     -1.23658830    -0.48649316     0.16580385
C     -1.54951042    -1.32394193    -0.96139976
C     -1.32166370    -1.93630024     0.39780097
C     -0.12295979    -2.79369459     0.58309134
O     -0.11762029    -3.78533695     1.27118996
H      0.81052798     2.18638756    -0.28589150
H     -0.47797821     1.63437249    -1.36840567
H     -0.87772165     2.16781103     0.27188828
H      0.82489494    -0.29401243    -0.41319544
H      0.40413667     0.22790196     1.22395032
H     -2.56353087    -1.27790238    -1.34921850
H     -0.77556064    -1.48923268    -1.71262664
H     -2.17721524    -2.25222294     0.98923371
H      0.78718056    -2.47409188     0.03006086
      15
Molecule       2850 -1442.24203568   COC1CC1C=O
C      0.10325062     1.05503297     0.37047928
O     -0.17817139     0.02732476    -0.56443857
C     -1.37683063    -0.62160839    -0.31920592
C     -1.51715820    -1.99144591    -0.85021019
C     -1.42951231    -1.79750375     0.66933953
C     -0.19324869    -2.23718144     1.35042458
O     -0.15590497    -2.68355512     2.47254420
H      1.04000022     1.52076805     0.05846163
H     -0.69044998     1.81598334     0.38044835
H      0.21784479     0.65568849     1.38781003
H     -2.25320189     0.02843277    -0.30835021
H     -2.46663655    -2.31207919    -1.26147333
H     -0.63992317    -2.41386299    -1.32929972
H     -2.33467517    -1.91876668     1.25409160
H      0.73078164    -2.12990222     0.74046541
      15
Molecule       2851 -1445.50257488   OCC1CC1C=O
O     -0.11593116     1.41527547    -0.44323549
C      0.03226155     0.10230813     0.07722986
C     -1.33815473    -0.52895619     0.07175295
C     -1.85533820    -1.26527654    -1.11412545
C     -1.55135593    -2.04111659     0.16439363
C     -0.41719266    -2.99165233     0.17020081
O     -0.37758092    -3.99825847     0.83472569
H      0.72739146     1.86949497    -0.35518218
H      0.73488826    -0.48764657    -0.53065198
H      0.42643432     0.12304176     1.10537534
H     -2.06495023     0.04811472     0.63624580
H     -2.89639276    -1.16406168    -1.39682187
H     -1.17455507    -1.41445052    -1.94699038
H     -2.38924084    -2.37145797     0.76866165
H      0.42242347    -2.72746048    -0.51378401
      14
Molecule       2852 -1328.85170214   OCC1CN1C=O
O      0.31433827     0.02982706     1.16931336
C     -0.27635106     0.15060945    -0.10689274
C     -1.45724853    -0.77843687    -0.33968292
C     -1.49370442    -2.17449274     0.21753772
N     -2.35867017    -1.14094210     0.73568009
C     -2.31453595    -0.70325014     2.05368921
O     -2.20499321    -1.43290045     3.00719681
H      0.78615434    -0.80724420     1.21960765
H     -0.61619285     1.18971968    -0.18032447
H      0.45223366    -0.00557124    -0.91761222
H     -1.94744287    -0.60828484    -1.29866004
H     -1.96991968    -2.97102739    -0.34718701
H     -0.68743139    -2.49753010     0.87250819
H     -2.48820322     0.38499554     2.13309017
      14
Molecule       2853 -1321.89199462   OCC1NC1C=O
O      0.00506214     1.41089777    -0.03922908
C      0.05039132     0.04121168     0.31866008
C     -1.31591410    -0.59057251     0.17554470
N     -1.72151782    -0.93651476    -1.18355273
C     -1.55796767    -2.02691093    -0.19816573
C     -0.45130225    -2.99054735    -0.46474336
O     -0.40262874    -4.09351705     0.01838314
H     -0.26294306     1.44604748    -0.96459114
H      0.78962448    -0.50672162    -0.28124891
H      0.37259046     0.00532818     1.36422966
H     -2.07072036    -0.15399067     0.82832090
H     -2.70922119    -0.75387762    -1.33644198
H     -2.44151143    -2.49057922     0.23404782
H      0.32798928    -2.61620977    -1.16269331
      13
Molecule       2854 -1257.09222930   OCC1OC1C=O
O     -0.10185860     1.38653794    -0.64588328
C      0.11718911     0.06021313    -0.20275217
C     -1.16218044    -0.54445057     0.32487918
O     -2.08036964    -1.05104572    -0.64039879
C     -1.50578063    -1.98781665     0.27741572
C     -0.58267358    -3.00797079    -0.30977413
O     -0.31708044    -4.04499330     0.24127227
H     -0.73433158     1.34801150    -1.37196829
H      0.54160934    -0.56950386    -0.99645412
H      0.85268885     0.12405306     0.60618235
H     -1.63355200     0.03722541     1.11899058
H     -2.17492347    -2.37731931     1.04355871
H     -0.17245858    -2.74033810    -1.30696964
      21
Molecule       2855 -1940.16891681   CCC1CC1CC
C     -0.37420273     1.52801956     0.25901523
C      0.17059572     0.13978406    -0.09839223
C      0.90071638    -0.50981651     1.06065640
C      0.15610782    -1.31022736     2.10569622
C      1.12976721    -1.99969460     1.17627201
C      0.65402182    -3.00460918     0.14561052
C      0.54066835    -4.42172019     0.72066730
H      0.43471947     2.20504741     0.55552013
H     -0.89464877     1.98298402    -0.58974130
H     -1.07789581     1.46934172     1.09599526
H     -0.65792784    -0.49807451    -0.42620155
H      0.84801755     0.22463028    -0.95877078
H      1.71525117     0.10213213     1.44441362
H      0.41363791    -1.18941036     3.15241897
H     -0.90191420    -1.48655286     1.92950636
H      2.08075733    -2.27530406     1.62890422
H     -0.31940296    -2.70039027    -0.25522554
H      1.34555494    -3.01186945    -0.70766527
H      1.50781670    -4.77343438     1.09690920
H     -0.16756143    -4.45048804     1.55538036
H      0.19963353    -5.13382232    -0.03752147
      19
Molecule       2856 -1750.38495301   CCC1CC1CO
C     -0.28457571     1.54357240     0.22600542
C      0.16970130     0.11650925    -0.10410958
C      0.86658769    -0.54809612     1.06806957
C      0.08761344    -1.28712235     2.13001284
C      1.02556482    -2.04457729     1.22127982
C      0.49462794    -3.03293157     0.21710741
O      0.30937670    -4.27581766     0.88604003
H      0.56751361     2.17457158     0.50220636
H     -0.78193855     2.01133154    -0.62947266
H     -0.98407923     1.54674925     1.06837886
H     -0.70037284    -0.47509424    -0.41041779
H      0.84436435     0.14025187    -0.97036023
H      1.71524125     0.02656057     1.43449983
H      0.35609269    -1.16195456     3.17306613
H     -0.97663128    -1.42410150     1.96011337
H      1.95956538    -2.37261882     1.66988860
H     -0.45305933    -2.67432247    -0.21229203
H      1.20909404    -3.14037905    -0.61562211
H      0.04663775    -4.92869575     0.23035761
      19
Molecule       2857 -1747.15516177   CCC1CC1OC
C      0.39409856     1.39895446     0.30796581
C     -0.25372858     0.11639357    -0.22464756
C      0.50514927    -0.48111737    -1.39250786
C      1.72107600    -1.35997488    -1.14819667
C      0.43919107    -1.94687436    -1.69335558
O     -0.35772867    -2.73297196    -0.86475943
C      0.08186509    -4.07286051    -0.78671378
H      1.41547697     1.20938121     0.65461094
H      0.44784057     2.16987905    -0.46902618
H     -0.17574288     1.81172228     1.14647341
H     -0.32740234    -0.62993413     0.57209356
H     -1.28473659     0.32707244    -0.53678080
H      0.56101508     0.16449521    -2.26640847
H      2.58562420    -1.27444615    -1.79762219
H      1.95179983    -1.58887052    -0.11224298
H      0.42964757    -2.25882857    -2.73970998
H      0.06677501    -4.56213009    -1.77280581
H      1.10235037    -4.14368046    -0.38323516
H     -0.60551891    -4.60019628    -0.12088760
      20
Molecule       2858 -1811.91162893   CCC1CN1CC
C      0.29812381    -2.87940264     0.34171306
C     -0.06437039    -1.51015621     0.92967244
C     -1.49983463    -1.13164602     0.61855296
C     -2.61336403    -1.45667232     1.55767598
N     -2.23425071    -0.06976141     1.30514659
C     -1.61135096     0.67748841     2.39303448
C     -2.67713850     1.42582297     3.19102857
H      1.34299459    -3.13312488     0.54441174
H     -0.33056012    -3.66882741     0.76648794
H      0.15684874    -2.89274572    -0.74455489
H      0.10468995    -1.52205213     2.01093937
H      0.60903084    -0.74686754     0.51754798
H     -1.72498537    -1.16316406    -0.44867052
H     -3.59053126    -1.76529158     1.19440342
H     -2.33056806    -1.89195177     2.51730361
H     -1.02716684     0.03965928     3.07731115
H     -0.90957053     1.39341765     1.94785133
H     -2.21881770     2.02205030     3.98635985
H     -3.24821567     2.09136516     2.53785753
H     -3.37940359     0.72520236     3.65482339
      18
Molecule       2859 -1629.85356171   CCC1NC1CO
C     -0.13864594     1.46391166    -0.47430922
C      0.01553726     0.12276868     0.25245462
C     -1.30437817    -0.60802115     0.36658805
N     -1.75675364    -1.37766417    -0.80806052
C     -1.47725425    -2.08326529     0.46198105
C     -0.36254821    -3.10130738     0.37792275
O     -0.73832433    -4.18757324    -0.45270602
H      0.82024164     1.98469890    -0.55330154
H     -0.52598964     1.30947710    -1.48623507
H     -0.83441708     2.12532262     0.05439560
H      0.73607405    -0.50036504    -0.28463705
H      0.42097748     0.28614576     1.25939533
H     -2.07229212    -0.02874865     0.88178268
H     -2.75778319    -1.27238805    -0.94467932
H     -2.34294940    -2.43040640     1.02450938
H      0.56262991    -2.63050298     0.01851064
H     -0.15790734    -3.52308033     1.36780678
H     -1.00532483    -3.78969796    -1.29030965
      19
Molecule       2860 -1755.91582147   CCC1OC1CC
C      0.54251366     1.40447138     0.20201641
C     -0.28079779     0.15196102    -0.12431037
C      0.19996853    -0.51814322    -1.38960895
O      1.43644551    -1.24306599    -1.32278702
C      0.23890637    -1.96982603    -1.63354019
C     -0.19516982    -3.04054560    -0.66076390
C      0.69516267    -4.28621561    -0.75421264
H      1.59637047     1.14490432     0.33941961
H      0.48182482     2.14077382    -0.60689750
H      0.18568987     1.88386873     1.11826631
H     -0.23128195    -0.54955998     0.71318062
H     -1.33731259     0.42138124    -0.25423049
H      0.12622905     0.11867684    -2.27623425
H      0.19070447    -2.28506671    -2.68014553
H     -0.17497223    -2.64946285     0.36032422
H     -1.23729405    -3.30745952    -0.88081652
H      0.66586520    -4.72004580    -1.75974623
H      1.73521244    -4.03117700    -0.53033731
H      0.37186451    -5.05649280    -0.04794733
      17
Molecule       2861 -1566.89679170   CCC1OC1CO
C     -0.38677075     1.41108009     0.38624607
C      0.26407790     0.13729973    -0.16772902
C      1.06330301    -0.58430762     0.89187333
O      0.33624811    -1.30802000     1.89458716
C      1.21530461    -2.04289828     1.02315187
C      0.54228503    -3.07757313     0.15586040
O      0.10860243    -4.17909705     0.93730899
H      0.36703537     2.10679669     0.77069692
H     -0.95717549     1.93050529    -0.38902863
H     -1.06792505     1.16885727     1.20740048
H     -0.50630732    -0.52377170    -0.57394287
H      0.93845003     0.39053403    -0.99612967
H      1.87650084     0.01598799     1.30954347
H      2.11161711    -2.41198367     1.52588464
H     -0.29163910    -2.63235332    -0.40283069
H      1.25818726    -3.47853026    -0.57022716
H     -0.46283813    -3.81865605     1.62508941
      18
Molecule       2862 -1622.33976333   CCN1CC1CO
C     -0.12093822     1.58251962    -0.24547851
C      0.03053382     0.15037648     0.26151146
N     -1.25987588    -0.53773641     0.20541213
C     -1.61262626    -1.23842226    -1.02729379
C     -1.31021355    -1.99758411     0.21809924
C     -0.09138559    -2.89329198     0.33032192
O      0.79012399    -2.70630958    -0.76864937
H      0.82504589     2.12637564    -0.15858273
H     -0.42022094     1.59263684    -1.29882437
H     -0.88530971     2.11591949     0.32693017
H      0.81161726    -0.37385786    -0.30645910
H      0.34614977     0.16504223     1.31274071
H     -2.63810859    -1.12143317    -1.36911160
H     -0.86425569    -1.29255466    -1.81439949
H     -2.14413346    -2.38574527     0.80297874
H      0.42269302    -2.69256164     1.28430490
H     -0.44776080    -3.93516147     0.37017314
H      1.60607464    -3.17945914    -0.58040106
      17
Molecule       2863 -1557.42453627   COC1CC1CO
C      0.05503170     1.17796393    -0.44515645
O     -0.15088958     0.16392196     0.51710373
C     -1.35799375    -0.51062641     0.34323851
C     -1.44665090    -1.63183630    -0.66245569
C     -1.43231478    -1.92734182     0.82601466
C     -0.22742603    -2.58936268     1.44010791
O     -0.32219605    -3.98869138     1.19472716
H      1.01682061     1.64519166    -0.22082048
H      0.07915709     0.77066013    -1.46604849
H     -0.73267684     1.94540771    -0.39825181
H     -2.23844871     0.12004687     0.48039402
H     -2.36470833    -1.77382765    -1.22165458
H     -0.53919980    -1.87122944    -1.20699890
H     -2.37623775    -2.23086794     1.26944966
H      0.68649336    -2.16215228     1.00631713
H     -0.20439768    -2.38009603     2.52151387
H      0.42225118    -4.41394292     1.63060545
      17
Molecule       2864 -1550.09648069   COC1CC1OC
C      0.37429303     1.13131455     0.35634194
O     -0.36724618     0.25623401    -0.46826173
C      0.42391145    -0.42423746    -1.37942828
C      1.15383400    -1.68273750    -0.93916202
C     -0.05869202    -1.75616087    -1.85285394
O     -1.26339480    -2.21700312    -1.34737549
C     -1.34980173    -3.62696661    -1.33495587
H      1.12268034     0.59078076     0.95387963
H      0.89445396     1.90205326    -0.23333196
H     -0.33682214     1.61916612     1.02690760
H      0.92116124     0.21450189    -2.11280133
H      2.14227853    -1.90283313    -1.32756042
H      0.97381529    -1.98254754     0.08783051
H      0.11690011    -2.00518180    -2.90177626
H     -1.26158273    -4.04835317    -2.34835202
H     -0.56858270    -4.07687889    -0.70520439
H     -2.33089745    -3.88422613    -0.92923318
      17
Molecule       2865 -1560.50247021   OCC1CC1CO
O     -0.14172705     1.38514286    -0.57255984
C      0.02885786     0.11044956     0.03588515
C     -1.32431505    -0.55002503     0.09499956
C     -1.85828329    -1.33308286    -1.07751366
C     -1.51601361    -2.04696948     0.20556382
C     -0.37290283    -3.02688956     0.26769226
O     -0.86886316    -4.29237029    -0.15269069
H      0.70108235     1.84718004    -0.53567896
H      0.73503700    -0.50726583    -0.53977196
H      0.44033157     0.21488985     1.05330733
H     -2.04970084     0.04915214     0.63865185
H     -2.90024668    -1.22006565    -1.35402576
H     -1.18841726    -1.48103247    -1.91922018
H     -2.35822800    -2.36012444     0.81660040
H      0.45465978    -2.69601204    -0.37829934
H      0.01821511    -3.08262049     1.29690853
H     -0.16831312    -4.94058249    -0.03346619
      16
Molecule       2866 -1441.33591201   OCC1NC1CO
O     -0.07277634     1.25183508    -0.73295270
C      0.05803433     0.15464291     0.15543718
C     -1.26571187    -0.55688742     0.31985155
N     -1.70895484    -1.33323035    -0.85863731
C     -1.45716764    -2.02831531     0.42255090
C     -0.36143630    -3.06906939     0.38063996
O     -0.78359850    -4.20821626    -0.35034863
H     -0.41010683     0.88501915    -1.55872275
H      0.83220250    -0.54368278    -0.18896431
H      0.38518952     0.57049244     1.11430138
H     -2.02386100     0.05483761     0.80683222
H     -2.70681207    -1.21374451    -1.00695748
H     -2.33732307    -2.35432848     0.97499606
H      0.55846525    -2.64509717    -0.04318152
H     -0.13325900    -3.41857240     1.39314399
H     -1.03083894    -3.88498746    -1.22477486
      15
Molecule       2867 -1377.62550313   OCC1OC1CO
O     -0.10407060     1.27946978    -0.68163020
C      0.06627964     0.14092178     0.14548444
C     -1.25112665    -0.56522458     0.35633860
O     -1.74247721    -1.31891833    -0.76632475
C     -1.44449696    -2.02091935     0.45361744
C     -0.35978728    -3.06651271     0.35980580
O     -0.83453255    -4.21961676    -0.31428358
H     -0.47937204     0.96714419    -1.51272668
H      0.81390188    -0.54783549    -0.26924986
H      0.44470898     0.51223173     1.10418714
H     -2.01268014     0.06768760     0.81575627
H     -2.33628683    -2.36842595     0.97855142
H      0.53387723    -2.65608389    -0.12829529
H     -0.07434662    -3.39484167     1.36524825
H     -1.13014727    -3.93183680    -1.18544096
      15
Molecule       2868 -1550.13162122   C#CC1=CCCC1
C      0.06286394    -1.19025829     0.00140781
C     -0.01658965     0.01234402     0.02560496
C     -0.04658474     1.42694902     0.05905556
C     -1.13884026     2.20655933     0.05885127
C     -0.79680039     3.67301377     0.04650366
C      0.71782546     3.68672426     0.37831639
C      1.22664546     2.26294264     0.04622939
H      0.11463334    -2.25030781    -0.02209872
H     -2.15581149     1.83331076     0.02968007
H     -1.00490185     4.10550698    -0.94333397
H     -1.39043425     4.25434051     0.76113096
H      1.26226173     4.46496233    -0.16180659
H      0.85179933     3.87991477     1.44711251
H      1.96969254     1.89829001     0.76207841
H      1.69664679     2.21035851    -0.94473206
      13
Molecule       2869 -1357.79494889   C#CC1=CCOC1
C      0.07449977    -1.17933886    -0.04322265
C     -0.01830494     0.02143125    -0.00889919
C     -0.05712824     1.43224488     0.03376191
C     -1.12196212     2.24108889     0.02939955
C     -0.67859832     3.67141101     0.08600790
O      0.74451784     3.62537743     0.12402014
C      1.19950180     2.27961329     0.09481804
H      0.13749484    -2.23886645    -0.07393469
H     -2.15831730     1.93369499    -0.00879287
H     -1.01369449     4.24785915    -0.79152186
H     -1.06269599     4.19304539     0.97763724
H      1.79616406     2.05873724     0.99238086
H      1.84516959     2.11374826    -0.78040724
      12
Molecule       2870 -1248.97915938   C#CC1=NCCO1
C      0.07685742    -1.16190181    -0.06515397
C     -0.00358761     0.03513338    -0.00869466
C     -0.08658992     1.45567785     0.06032893
N     -1.15247573     2.13938490    -0.07294576
C     -0.75563234     3.54681516     0.07321625
C      0.77553614     3.50628749     0.31926512
O      1.09526685     2.09682853     0.28937063
H      0.13851549    -2.22122470    -0.11666570
H     -1.02328900     4.10123217    -0.83244440
H     -1.30513856     4.00026893     0.90488075
H      1.35806079     4.00439229    -0.46052614
H      1.07347692     3.90262788     1.29376981
      14
Molecule       2871 -1466.91382548   N#CC1=CCCC1
N      0.06222855    -1.12257168    -0.29686996
C      0.00209304     0.02681907    -0.16299075
C     -0.02730475     1.43791798     0.00398387
C     -1.12535154     2.20420315    -0.04583781
C     -0.81216660     3.65158854     0.22187568
C      0.73487465     3.70780285     0.12668956
C      1.21969827     2.24855729     0.31924213
H     -2.12761229     1.83098023    -0.21975289
H     -1.30639315     4.32676591    -0.48484487
H     -1.17694315     3.93454043     1.21969130
H      1.02354008     4.05728480    -0.86886648
H      1.17710865     4.39351665     0.85238838
H      1.54488244     2.04985715     1.34837305
H      2.06121302     1.99036729    -0.33010915
      12
Molecule       2872 -1273.19851485   N#CC1=CCOC1
N      0.05627759    -1.13379640    -0.05292886
C     -0.00678368     0.02213568    -0.01578359
C     -0.03830751     1.43926045     0.03100945
C     -1.11462879     2.22898834     0.02774982
C     -0.68357125     3.66247821     0.08783336
O      0.73885279     3.62899678     0.12642760
C      1.21422067     2.29051052     0.09427494
H     -2.14682472     1.90779183    -0.01165486
H     -1.02632044     4.23375042    -0.78916786
H     -1.07565191     4.17447260     0.98062107
H      1.81149427     2.07510158     0.99192181
H      1.86031075     2.13495861    -0.78168174
      12
Molecule       2873 -1228.23871641   N#CC1=NCCN1
N      0.10954051    -1.10714925    -0.11945180
C      0.00378074     0.04183448    -0.05841383
C     -0.07044060     1.47724086     0.00618938
N     -1.16488442     2.12645389    -0.12200512
C     -0.79792385     3.54640781     0.03865891
C      0.75370456     3.59946125    -0.02546618
N      1.08914900     2.19627047     0.26516691
H     -1.28129176     4.15295844    -0.73079912
H     -1.17113044     3.89087571     1.01114962
H      1.11032160     3.89577794    -1.02085268
H      1.19167780     4.27217740     0.71521870
H      1.96630874     1.82236072    -0.06746343
      11
Molecule       2874 -1161.74655805   N#CC1=NCCO1
N      0.06277976    -1.11772379    -0.08576100
C     -0.00338229     0.03347755    -0.02344906
C     -0.08028292     1.46655451     0.05501744
N     -1.15234137     2.13263681    -0.07606738
C     -0.76008107     3.54411892     0.07655865
C      0.77214243     3.50878398     0.32204209
O      1.09757006     2.09395376     0.28481407
H     -1.03300056     4.09598357    -0.82802021
H     -1.31404305     3.98618730     0.91022077
H      1.35441598     4.00699743    -0.45645882
H      1.07053306     3.89549145     1.29915810
      15
Molecule       2875 -1543.57916734   C#CC1CC=CC1
C     -0.35419758    -1.16182124    -0.54694815
C     -0.14432454    -0.02514479    -0.21500146
C      0.11733336     1.34497028     0.19792031
C     -0.41560506     1.70656804     1.62086417
C      0.59189198     2.71996305     2.10647575
C      1.69241234     2.73566311     1.35700971
C      1.62926662     1.73572490     0.22830573
H     -0.54237857    -2.16341952    -0.84429467
H     -0.37527326     2.02140896    -0.51127444
H     -1.44128072     2.08787262     1.58363171
H     -0.43304279     0.82289259     2.27230146
H      0.42852404     3.32173620     2.99363420
H      2.56587260     3.35222673     1.53808113
H      2.25893094     0.86127682     0.43906845
H      1.96274838     2.13640612    -0.73451984
      12
Molecule       2876 -1246.27961364   C#CC1CN=CO1
C     -0.15831336    -1.25043595    -0.17834427
C     -0.03039239    -0.06083846    -0.07035063
C      0.08002334     1.38054623     0.07985420
C     -0.48561843     1.94137478     1.42917443
N      0.66146776     2.58573281     2.08182591
C      1.64230392     2.43189659     1.29818838
O      1.48309626     1.78188481     0.11869058
H     -0.26365325    -2.30264934    -0.27950751
H     -0.36445607     1.88090733    -0.78601671
H     -1.28342685     2.67073711     1.26120624
H     -0.88422840     1.14452323     2.06240959
H      2.65234789     2.78447234     1.47520894
      14
Molecule       2877 -1462.04309698   N#CC1CC=CC1
N     -0.48371576    -0.97566032    -0.72970212
C     -0.23960310     0.08819989    -0.34861477
C      0.07345781     1.42659743     0.13948371
C     -0.44633579     1.71012373     1.58406620
C      0.61712982     2.62683856     2.13776817
C      1.71482370     2.64451386     1.38523149
C      1.60171807     1.74309626     0.18000611
H     -0.40197124     2.14450269    -0.53715195
H     -1.44703411     2.15289244     1.57067502
H     -0.51921739     0.78622739     2.17202912
H      0.48548023     3.16403448     3.06989414
H      2.61976823     3.19840074     1.60671098
H      2.19652787     0.82994685     0.31022507
H      1.94009921     2.20742070    -0.75140236
      12
Molecule       2878 -1227.71662853   N#CC1CN=CN1
N      0.23343787    -1.14857995     0.04282865
C      0.10006031    -0.00038060     0.02965720
C     -0.05573974     1.46126229    -0.00068291
C     -0.59515789     2.05350891     1.35354082
N      0.56735393     2.65010296     2.02181296
C      1.51472227     2.64426569     1.17238509
N      1.23815981     2.15328666    -0.10240568
H     -0.70551054     1.71564327    -0.84226522
H     -1.34165763     2.82910117     1.14995664
H     -1.06266336     1.29184468     1.98083665
H      2.50447777     3.04427005     1.37061938
H      1.97844172     1.69637629    -0.61662508
      11
Molecule       2879 -1161.61352605   N#CC1CN=CO1
N     -0.20529640    -1.18246672    -0.21132281
C     -0.06725351    -0.04141510    -0.09631766
C      0.06054328     1.40894899     0.06373425
C     -0.49577960     1.94832510     1.42644747
N      0.67425535     2.52929663     2.09411273
C      1.64802134     2.37886519     1.30437591
O      1.45937626     1.77381131     0.09708603
H     -0.39430088     1.90050838    -0.80037200
H     -1.26237123     2.71241884     1.27156861
H     -0.92870595     1.15293847     2.03786555
H      2.66903327     2.69531491     1.48168982
      15
Molecule       2880 -1542.98679840   C#CC1CCC=C1
C     -0.06570279    -1.24110706    -0.07970930
C     -0.02670133    -0.04002575    -0.03879725
C      0.02241866     1.41677812     0.01696401
C     -0.62053025     2.02353297     1.30449305
C      0.22361744     3.27969545     1.62886817
C      1.52651655     3.00759295     0.91470391
C      1.42833678     2.00251759     0.04952953
H     -0.09998275    -2.30163541    -0.11696695
H     -0.49806600     1.80277621    -0.87362425
H     -1.68399132     2.23468915     1.17352180
H     -0.52416116     1.29497174     2.11369219
H     -0.24313972     4.19734223     1.24328338
H      0.34851791     3.42975916     2.70689795
H      2.41798246     3.60404972     1.07523400
H      2.21201734     1.63626270    -0.60259466
      12
Molecule       2881 -1245.35152714   C#CC1COC=N1
C      0.08174558    -1.18202298     0.06014197
C      0.04758326     0.01793430     0.01682691
C     -0.02786620     1.47435634    -0.00896546
C     -0.62467926     2.08492400     1.30150565
O      0.39940438     2.99736286     1.75874847
C      1.41181324     2.88333683     0.86988510
N      1.31446038     2.10383946    -0.12365784
H      0.12361540    -2.24293663     0.08724555
H     -0.61785277     1.77883049    -0.88170257
H     -1.54087198     2.65396643     1.13021646
H     -0.79452685     1.33530536     2.07654036
H      2.27088621     3.50710826     1.09108241
      13
Molecule       2882 -1350.58361007   C#CC1OCC=C1
C      0.04029532    -1.16230105     0.21315588
C      0.00920572     0.02968052     0.06407768
C     -0.01788720     1.48359902    -0.14005627
O     -0.73365541     2.15219422     0.90458664
C      0.14471248     3.00559538     1.63658310
C      1.45057888     2.95599405     0.89639986
C      1.36518401     2.10144110    -0.11364831
H      0.06206848    -2.21495841     0.35224485
H     -0.53390102     1.68834166    -1.09121767
H     -0.28659273     4.01661172     1.67293410
H      0.24459290     2.65464842     2.67613747
H      2.31699447     3.53826099     1.18287996
H      2.13511590     1.82702917    -0.82156236
      14
Molecule       2883 -1461.43127525   N#CC1CCC=C1
N     -0.14479023    -1.15874001    -0.18377101
C     -0.08927584    -0.00607172    -0.11637962
C     -0.01735485     1.45298685    -0.02908969
C     -0.64274646     2.02430447     1.28232899
C      0.24533747     3.23678686     1.65482477
C      1.53010086     2.96592127     0.91076354
C      1.40300937     1.99986695     0.00607853
H     -0.54193229     1.84850280    -0.91108885
H     -1.69666309     2.27809435     1.15503911
H     -0.57727429     1.26338508     2.06384799
H     -0.19824267     4.18594146     1.32374825
H      0.38916972     3.32577119     2.73677273
H      2.43627391     3.53603031     1.08190079
H      2.16834728     1.64428310    -0.67226319
      12
Molecule       2884 -1227.58108649   N#CC1CNC=N1
N     -0.21679059    -1.15465986    -0.19573977
C     -0.07941775    -0.01231909    -0.09338952
C      0.05380841     1.43835119     0.06036765
C     -0.58900050     1.96690994     1.38630697
N      0.40424793     2.97532073     1.77644714
C      1.55468472     2.68724392     1.06890796
N      1.47300360     1.86488812     0.09412510
H     -0.42646799     1.90861164    -0.80756606
H     -1.57426161     2.40792435     1.22357879
H     -0.67681477     1.16910125     2.13307048
H      0.48465284     3.22351801     2.75166063
H      2.47653671     3.19927592     1.32899289
      13
Molecule       2885 -1332.88407799   N#CC1NCC=C1
N     -0.01831764    -1.17126852    -0.08418432
C     -0.02021176    -0.01596994    -0.06735681
C     -0.02306938     1.46410102    -0.08282779
N     -0.64170043     2.01971487     1.12631678
C      0.20150166     3.09919216     1.66522376
C      1.48794761     2.94989955     0.90259762
C      1.37762826     2.04569585    -0.06225196
H     -0.54381973     1.75770799    -1.01070531
H     -1.59981512     2.29815395     0.97408286
H     -0.23369063     4.10063879     1.51260536
H      0.34882110     2.98347422     2.74859999
H      2.37457279     3.52689234     1.13360343
H      2.13852344     1.73105213    -0.76345564
      12
Molecule       2886 -1267.62058318   N#CC1OCC=C1
N      0.05279928    -1.11544161     0.26281030
C      0.01509554     0.02667540     0.09288277
C     -0.01760181     1.48905569    -0.14605112
O     -0.73771885     2.15525565     0.88152821
C      0.14488447     2.99757941     1.63059306
C      1.44964961     2.94970283     0.89063880
C      1.36899717     2.09728100    -0.12193748
H     -0.53268749     1.64978256    -1.10427159
H     -0.28763305     4.00610897     1.67593371
H      0.23896377     2.62893898     2.66323092
H      2.31496279     3.53311312     1.17742990
H      2.13784447     1.82315701    -0.83065762
      17
Molecule       2887 -1676.09410697   C#CC1CCCC1
C     -0.35845498    -1.11424045    -0.68482138
C     -0.16372789    -0.00112995    -0.27317354
C      0.08463491     1.33693471     0.24097439
C     -0.36779899     1.55873582     1.70416176
C      0.34454792     2.86197328     2.12744721
C      1.60221151     2.98013326     1.21348649
C      1.57790195     1.73931684     0.29466731
H     -0.53406155    -2.09428810    -1.05306533
H     -0.44357896     2.06152511    -0.39552529
H     -1.45498571     1.60667684     1.80388385
H     -0.02215503     0.71228417     2.30744759
H     -0.31490096     3.72257283     1.97831422
H      0.60410229     2.84847666     3.18921719
H      1.55274814     3.89650049     0.61714141
H      2.52963385     3.03281826     1.78968826
H      2.14502160     0.91422678     0.73913423
H      1.99773258     1.92559055    -0.69693397
      15
Molecule       2888 -1485.27851760   C#CC1CCCO1
C      0.13618499    -1.14508568    -0.32536651
C      0.03437821     0.03840899    -0.14039533
C     -0.09346747     1.47896020     0.09295073
C     -0.64958152     1.80799317     1.51649909
C      0.39658470     2.78043197     2.09402260
C      1.64862219     2.40088371     1.30156022
O      1.17268334     2.14092049    -0.01314448
H      0.22865179    -2.18871838    -0.49869559
H     -0.72992980     1.90783842    -0.68939996
H     -1.65061226     2.23995564     1.46310345
H     -0.71002944     0.89524256     2.11270075
H      0.12368433     3.81814426     1.87968262
H      0.52127361     2.67496990     3.17452532
H      2.39390992     3.19708626     1.22997395
H      2.13127183     1.50747896     1.72878132
      15
Molecule       2889 -1485.56215188   C#CC1CCOC1
C     -0.23563206    -1.19719506    -0.49308998
C     -0.11602866    -0.03629912    -0.20385154
C      0.04987842     1.36204421     0.15286861
C     -0.45700574     1.74161168     1.57558503
C      0.57100820     2.80012492     2.05370050
O      1.46597376     3.03046218     0.96916686
C      1.52031097     1.83787200     0.21565847
H     -0.34565208    -2.22037924    -0.75445685
H     -0.46704492     1.98694149    -0.58433887
H     -1.47670527     2.12976659     1.54257325
H     -0.45539403     0.86462834     2.22607306
H      0.11726095     3.76003607     2.31449859
H      1.12287072     2.43294619     2.93151514
H      2.14321501     1.07134819     0.70457593
H      1.94593906     2.06750376    -0.76352881
      13
Molecule       2890 -1296.85938688   C#CC1COCO1
C      0.05217609    -1.20531816    -0.11297129
C      0.02603710    -0.00569483    -0.04851709
C     -0.02809727     1.44988950     0.04094120
C     -0.59771526     1.95636173     1.40405732
O      0.26327249     3.02679009     1.74511784
C      1.51363671     2.63866578     1.23809511
O      1.27096264     2.05262756    -0.02456391
H      0.07953942    -2.26515762    -0.17824877
H     -0.61094008     1.84690982    -0.79811323
H     -1.61806331     2.33503163     1.32706577
H     -0.55794019     1.15424528     2.15327565
H      2.14112009     3.52412276     1.10851007
H      2.00275353     1.91319070     1.91291143
      13
Molecule       2891 -1296.45652580   C#CC1OCCO1
C      0.27300512    -1.08732105     0.08554109
C      0.08091070     0.09828130     0.04974110
C     -0.15464406     1.55572886     0.00418216
O     -0.74871766     2.02665182     1.19236515
C      0.32690577     2.27922168     2.09532946
C      1.56446037     2.45055057     1.17561603
O      1.04824520     2.27534845    -0.14306932
H      0.43688164    -2.13682016     0.11121751
H     -0.81160277     1.81296673    -0.83191066
H      0.07996591     3.17926759     2.66321003
H      0.45726788     1.44119058     2.79027888
H      2.01029888     3.44652932     1.22857476
H      2.33389896     1.70103002     1.39568377
      16
Molecule       2892 -1594.70487382   N#CC1CCCC1
N     -0.43468869    -0.96861956    -0.80846815
C     -0.23474380     0.08050364    -0.36567675
C      0.02624676     1.39822051     0.20313885
C     -0.37019454     1.53755679     1.69065492
C      0.32428013     2.84569250     2.10181432
C      1.66189021     2.86752835     1.31162681
C      1.52599749     1.79702005     0.19400811
H     -0.54529415     2.13123978    -0.38028120
H     -1.45251697     1.54910421     1.83905496
H      0.03366230     0.68700536     2.25078765
H     -0.29955192     3.69788077     1.81067496
H      0.47123343     2.91448873     3.18236047
H      1.85464164     3.85926094     0.89446936
H      2.50932456     2.63138161     1.96035838
H      2.12969276     0.91522886     0.42646738
H      1.84394391     2.15431071    -0.78777566
      15
Molecule       2893 -1468.41922069   N#CC1CCCN1
N      0.63433791    -1.05333300    -0.00589885
C      0.30545926     0.05541085     0.02101389
C     -0.05909485     1.49106978     0.03305146
C     -0.74526312     1.89223736     1.37093004
C      0.37670909     2.57644722     2.20020075
C      1.64555717     2.41611220     1.34452213
N      1.10626688     2.37400923    -0.02011140
H     -0.71078661     1.66873381    -0.82823292
H     -1.56184710     2.58567496     1.16256023
H     -1.17028225     1.02115193     1.87149903
H      0.14676383     3.63489812     2.34168535
H      0.49493056     2.12762665     3.18835477
H      2.34202824     3.25256000     1.44823008
H      2.17915092     1.49227440     1.62131339
H      1.78918918     2.06725388    -0.70443344
      14
Molecule       2894 -1402.82753843   N#CC1CCCO1
N      0.18674614    -1.16180345     0.28112804
C      0.05934806    -0.01861435     0.16979923
C     -0.10654255     1.44832099     0.03813527
C     -0.73841871     2.06185659     1.30149766
C      0.50239937     2.27589082     2.18101449
C      1.58526231     2.62559349     1.14805782
O      1.14883525     2.08568824    -0.11361050
H     -0.69609484     1.63839208    -0.86459826
H     -1.19987862     3.01590212     1.03025361
H     -1.49703579     1.42212490     1.75491343
H      0.36659930     3.06132053     2.92697803
H      0.75480209     1.34981058     2.70570899
H      1.70194138     3.70905819     1.02514703
H      2.56196757     2.20036122     1.39957734
      14
Molecule       2895 -1403.29691551   N#CC1CCOC1
N     -0.23398949    -1.10371854    -0.52744318
C     -0.13617395     0.01635868    -0.25847689
C      0.00797383     1.42532859     0.08228286
C     -0.53173071     1.80247931     1.49865132
C      0.62231745     2.64022792     2.10204989
O      1.45739733     3.00856336     1.01239665
C      1.48805629     1.89634900     0.14826038
H     -0.51400153     2.01413566    -0.67724654
H     -1.45388488     2.37894399     1.40985341
H     -0.74605115     0.91592600     2.09748032
H      0.28738233     3.55738803     2.59102947
H      1.18897960     2.04231978     2.83164011
H      2.12236953     1.08891960     0.54639769
H      1.88240374     2.21482992    -0.81828061
      12
Molecule       2896 -1212.94003556   N#CC1COCO1
N      0.03388247    -1.13988665    -0.14235581
C      0.00877509     0.01311575    -0.07454540
C     -0.04923811     1.48030813     0.02097010
C     -0.61656893     1.96109759     1.39760092
O      0.27604125     2.99357522     1.76658331
C      1.51423331     2.59709918     1.24220378
O      1.24429637     2.06371715    -0.04542552
H     -0.63995070     1.85988265    -0.81893928
H     -1.62360874     2.37290176     1.32173915
H     -0.60806941     1.13957882     2.12589562
H      2.16064976     3.47050996     1.13455615
H      1.99073836     1.83248383     1.87955848
      12
Molecule       2897 -1212.59239531   N#CC1OCCO1
N      0.46181396    -1.04284373     0.01323878
C      0.19357686     0.08063582     0.02400328
C     -0.15189286     1.53806714     0.03695243
O     -0.73892331     1.89380058     1.25839538
C      0.32016737     2.33518195     2.12029785
C      1.55030087     2.44076640     1.18930981
O      0.99194989     2.32285590    -0.12251473
H     -0.84931827     1.74993340    -0.77800799
H      0.02208729     3.29675429     2.54600081
H      0.47765200     1.61520566     2.92956747
H      2.06522981     3.40075187     1.24565285
H      2.26694534     1.63162885     1.37398526
      15
Molecule       2898 -1525.88465534   O=CC1=CCCC1
O     -0.08036353    -0.01280350    -0.00706958
C     -0.00089871     1.19641738     0.01598060
C      1.25960939     1.93959267     0.03956133
C      1.34787446     3.27803224     0.02787147
C      2.77574888     3.75276305     0.01531396
C      3.57896315     2.46658883     0.35110644
C      2.62372422     1.28560161     0.03594038
H     -0.91470544     1.83283996     0.02315811
H      0.49602555     3.95049725    -0.00418198
H      3.02777739     4.15132357    -0.97836085
H      2.95781219     4.56986112     0.72222900
H      4.52255267     2.40577929    -0.19568602
H      3.82378836     2.46358145     1.41768727
H      2.69445264     0.46874393     0.75946873
H      2.82448322     0.84079015    -0.94711457
      13
Molecule       2899 -1332.62679911   O=CC1=CCOC1
O     -0.04524751    -0.01600643    -0.00911154
C      0.00786834     1.19408197    -0.01996647
C      1.25866854     1.95192417     0.01800853
C      1.38286335     3.28273642     0.00837327
C      2.83304865     3.65433766     0.05768587
O      3.53900679     2.42109033     0.09744278
C      2.62632102     1.32165153     0.07496955
H     -0.91410555     1.81461396    -0.06039348
H      0.57606750     4.00509824    -0.02906802
H      3.13771378     4.24268388    -0.82324652
H      3.07271027     4.26230645     0.94532102
H      2.75823771     0.70041416     0.97172461
H      2.82340533     0.68228063    -0.79676299
      14
Molecule       2900 -1408.36154443   O=CC1=CNCC1
O     -0.10281019    -0.04325961     0.13985892
C     -0.02423852     1.17290761     0.11337669
C      1.20241413     1.91647169     0.01628970
C      1.31157980     3.26620466    -0.04081485
N      2.60104243     3.69292671    -0.20042040
C      3.51253541     2.55728245     0.04778750
C      2.59204162     1.31766867    -0.11445580
H     -0.94119081     1.80538600     0.17455560
H      0.50655438     3.99123380    -0.01143544
H      2.86655763     4.61740158     0.10118623
H      4.34820810     2.57071867    -0.65620690
H      3.92277373     2.61611304     1.06510917
H      2.79418916     0.54569235     0.63144091
H      2.72172152     0.85061693    -1.09804760
      13
Molecule       2901 -1291.46908055   O=CC1=NCCN1
O     -0.83099717     1.23245374    -0.14469237
C      0.28136597     0.87309804     0.15949367
C      1.44960425     1.78988059     0.15859659
N      2.64059343     1.37263531     0.39471576
C      3.50171266     2.56582118     0.28248371
C      2.61791489     3.67073304    -0.36658642
N      1.27912112     3.13255424    -0.09791959
H      0.52863693    -0.16723878     0.44294098
H      3.82673802     2.85506466     1.29058392
H      4.40158737     2.33859284    -0.29477692
H      2.75679830     4.65394514     0.08968885
H      2.80680173     3.76095241    -1.44559953
H      0.48123956     3.40988625    -0.65007865
      12
Molecule       2902 -1221.27461632   O=CC1=NCCO1
O     -0.09749538     0.02038323     0.23679956
C      0.02251826     1.20206219     0.06117333
C      1.34592611     1.90229522    -0.03041475
N      2.49170521     1.36426739     0.06133900
C      3.46537397     2.45647312    -0.09075533
C      2.60635931     3.73340593    -0.29598600
O      1.24436154     3.24361876    -0.23185425
H     -0.84326233     1.88609895    -0.04974842
H      4.09760751     2.50870998     0.80153662
H      4.12235634     2.24535040    -0.94057375
H      2.73603141     4.48245906     0.48925513
H      2.75138823     4.20899045    -1.26941027
      15
Molecule       2903 -1518.93749800   O=CC1CC=CC1
O      0.54314566    -0.25763424    -0.08395785
C      0.23905928     0.90393808    -0.00298406
C      1.20087874     2.06613004     0.02125179
C      0.94772542     3.06421898    -1.15079405
C      1.11966314     4.41844220    -0.50536351
C      1.17924581     4.34146254     0.82105630
C      1.05860849     2.92091403     1.31859286
H     -0.83340763     1.21301770     0.06304607
H      2.21314626     1.66160393    -0.04767255
H      1.63578296     2.88593712    -1.98366678
H     -0.06665473     2.95796935    -1.56447813
H      1.15124730     5.33438827    -1.08474273
H      1.26721712     5.18454823     1.49715061
H      0.08470117     2.76236379     1.80619642
H      1.81738406     2.65123392     2.06049185
      12
Molecule       2904 -1221.11522892   O=CC1CN=CO1
O     -0.18175444     0.01589218    -0.05034585
C     -0.01714306     1.20121129    -0.13641629
C      1.31818636     1.90882382     0.01421459
C      1.42486932     2.65005962     1.39043919
N      2.43472772     1.88135877     2.13074269
C      2.88062226     1.01757582     1.32054767
O      2.39245454     0.95941148     0.05523058
H     -0.86438801     1.90689548    -0.30482021
H      1.46732755     2.57951205    -0.83846775
H      1.75116958     3.68878055     1.27886287
H      0.47574239     2.66000212     1.93654353
H      3.65486241     0.29003156     1.53353793
      14
Molecule       2905 -1412.23014031   O=CN1CC=CC1
O      0.00218743    -0.00826965     0.00060415
C      0.04817693     1.20612541     0.00840420
N      1.19079221     1.93048463    -0.00183924
C      2.51092335     1.29554166    -0.02155140
C      3.42952016     2.48598444    -0.02063328
C      2.75230289     3.63011473    -0.00363328
C      1.26531658     3.39321635     0.00963917
H     -0.85673492     1.84756752     0.02474590
H      2.64810464     0.64203187     0.85078261
H      2.62977701     0.65790602    -0.90823338
H      4.50686287     2.38150428    -0.03279860
H      3.17281705     4.62741926     0.00061322
H      0.76815391     3.83667469    -0.86584497
H      0.78611986     3.82179373     0.90235738
      15
Molecule       2906 -1518.92118276   O=CC1CCC=C1
O     -0.02304190    -0.07936931     0.09802364
C      0.05344701     1.11799902     0.01111617
C      1.34135885     1.91952852     0.02030731
C      1.42004907     2.90482448    -1.18322416
C      1.96306075     4.24137995    -0.61386789
C      1.74470813     4.09506800     0.87057248
C      1.41696380     2.85204652     1.21715334
H     -0.86205121     1.75147853    -0.07846960
H      2.16665049     1.19717564     0.03090731
H      2.02760738     2.50461811    -1.99723387
H      0.41206742     3.06425574    -1.58403494
H      3.03061779     4.37870358    -0.83413015
H      1.45001208     5.11214017    -1.03721598
H      1.89279369     4.91331696     1.56707691
H      1.25481072     2.49967554     2.22957508
      12
Molecule       2907 -1223.34288753   O=CC1COC=N1
O     -0.53771235     0.57248883     0.74919774
C      0.26164722     0.85433521    -0.10447411
C      1.28519267     1.98098391     0.01604355
C      1.45843467     2.52130019     1.45184946
O      2.83557968     2.19208394     1.77423832
C      3.33985736     1.61675664     0.66496159
N      2.61442371     1.46051084    -0.36562757
H      0.32081765     0.30029085    -1.06410461
H      0.98230701     2.75797816    -0.69944698
H      1.34073824     3.60367593     1.53269973
H      0.79662916     2.01980569     2.16111950
H      4.37939106     1.31878377     0.74543701
      13
Molecule       2908 -1326.37115721   O=CC1OCC=C1
O      0.16621243    -0.06857555    -0.20592928
C      0.05885481     1.11268802    -0.02738418
C      1.23369397     2.08552713     0.11234567
O      2.46967929     1.41681863     0.23175217
C      3.25575825     1.62063324    -0.94225239
C      2.50420611     2.65099449    -1.73719293
C      1.35603091     2.93663039    -1.13446341
H     -0.93739857     1.61330000     0.03797991
H      1.04666927     2.69185596     1.01594883
H      4.26000609     1.95629775    -0.64687812
H      3.37212813     0.67574887    -1.49493332
H      2.87272108     3.07227475    -2.66363002
H      0.59189996     3.62861046    -1.46214333
      14
Molecule       2909 -1414.16977208   O=CN1CCC=C1
O     -0.07646379    -0.03803645     0.00069560
C     -0.00288007     1.17365704     0.00930724
N      1.15909229     1.88518236     0.00241547
C      1.26085075     3.35712186     0.01317887
C      2.79359318     3.63390833    -0.00204013
C      3.39873539     2.24659276    -0.01930370
C      2.44200884     1.31959025    -0.01602595
H     -0.89021132     1.83665568     0.02447189
H      0.75896921     3.77926869    -0.86256978
H      0.77924664     3.76488830     0.90695435
H      3.08638175     4.22284361    -0.87883917
H      3.10614022     4.20971695     0.87664268
H      4.46046785     2.04911105    -0.03250221
H      2.50937068     0.24226382    -0.02515853
      13
Molecule       2910 -1301.27517102   O=CN1CCN=C1
O     -0.05038010    -0.04044759     0.00022089
C     -0.01049397     1.16882138     0.00935385
N      1.14401915     1.90940177     0.00295553
C      1.25114569     3.37564798     0.01336104
C      2.79950342     3.56438432    -0.00206594
N      3.39541770     2.21663826    -0.01888344
C      2.43888795     1.38044510    -0.01509180
H     -0.91323242     1.80910682     0.02401220
H      0.76436538     3.80889709    -0.86522872
H      0.78380185     3.79485829     0.90915258
H      3.13666442     4.12128724    -0.88172560
H      3.15583336     4.10784529     0.87843794
H      2.54573376     0.30308271    -0.02461730
      17
Molecule       2911 -1649.39797163   O=CC1CCCC1
O     -0.69001017     0.61034051    -0.04428593
C     -0.09201640     1.65615793    -0.01484183
C      1.41288118     1.78853256     0.02759310
C      1.93724307     2.63773032    -1.15831077
C      1.79879057     4.11386039    -0.71343238
C      1.73825641     4.09465659     0.84095354
C      1.87242458     2.61127599     1.25762647
H     -0.64931586     2.62382049    -0.01831221
H      1.82118322     0.77464363     0.02709034
H      2.99064707     2.38328812    -1.31558207
H      1.41681359     2.42561500    -2.09707320
H      2.63070150     4.71716352    -1.08614810
H      0.88751218     4.55720525    -1.12550873
H      2.52330193     4.70606682     1.29352319
H      0.78661468     4.50647693     1.19007358
H      1.31131018     2.37127044     2.16577297
H      2.92048347     2.36365195     1.45692399
      15
Molecule       2912 -1460.83765129   O=CC1CCCO1
O      0.35954512    -0.10916588     0.17998234
C      0.16973053     1.06820098     0.03182772
C      1.26154096     2.11065222    -0.16909796
C      1.40217192     2.98304912     1.12375225
C      2.86185685     2.72265562     1.55900216
C      3.21091551     1.42705242     0.81713753
O      2.51962279     1.52996379    -0.42368436
H     -0.85908273     1.50346563     0.05939975
H      0.98389450     2.71989982    -1.03924197
H      1.20836353     4.03769005     0.92175064
H      0.69349212     2.66375533     1.89446746
H      3.50990535     3.53423818     1.21655425
H      2.97013221     2.63526737     2.64254770
H      4.27512639     1.31582164     0.59585142
H      2.87159689     0.54222944     1.37344028
      15
Molecule       2913 -1461.06104466   O=CC1CCOC1
O     -0.04813835    -0.01805386     0.03890029
C      0.08640399     1.17736494     0.04116371
C      1.40586529     1.91052455     0.01197248
C      1.50400336     2.86769607    -1.20606944
C      2.10862029     4.13714097    -0.59093484
O      1.54660529     4.20312276     0.70793419
C      1.54370076     2.88493053     1.22587766
H     -0.79817201     1.85917423     0.07173947
H      2.20609544     1.16800395     0.01017328
H      2.09987721     2.44592688    -2.01777433
H      0.50533965     3.09029304    -1.59814943
H      3.20760777     4.06155005    -0.54346902
H      1.84564105     5.05642612    -1.11980500
H      0.71633902     2.81012635     1.93975883
H      2.47804770     2.66768555     1.76339538
      13
Molecule       2914 -1271.35049946   O=CC1COCO1
O      0.15827066    -0.09329445    -0.02081721
C      0.09797124     1.10395726    -0.09393828
C      1.29938720     2.03786267    -0.03410381
C      1.36025810     2.76847440     1.35381218
O      2.60967466     2.37114979     1.88949071
C      2.97403850     1.19273521     1.20724804
O      2.52915623     1.35723490    -0.12144305
H     -0.87734157     1.63891481    -0.19083209
H      1.22930600     2.75015691    -0.86485178
H      1.34918765     3.85678761     1.25923971
H      0.53079585     2.46213529     2.00765149
H      4.06245430     1.09795786     1.21209735
H      2.50115591     0.30834261     1.66414287
      13
Molecule       2915 -1272.59171319   O=CC1OCCO1
O     -0.66998687     0.59161319     0.45705256
C      0.17797298     0.93060443    -0.32112526
C      1.40585280     1.76291520     0.05731674
O      2.55229500     1.03774292    -0.31973803
C      3.44993502     1.96462736    -0.92715273
C      2.49554033     2.95609316    -1.58569251
O      1.38766810     2.97132354    -0.68460979
H      0.14054828     0.68301630    -1.40516087
H      1.38898997     1.99642238     1.13190387
H      4.07829867     2.45266713    -0.16922529
H      4.08345910     1.41810690    -1.62844788
H      2.89379561     3.97120676    -1.66019811
H      2.18392106     2.61636050    -2.58209736
      16
Molecule       2916 -1545.87898955   O=CN1CCCC1
O      0.04327866     0.00829438     0.48018971
C      0.06907052     1.21224708     0.31234077
N      1.17307962     1.91711771    -0.02687028
C      2.48308902     1.27472625    -0.17634152
C      3.40505819     2.42991754    -0.60219105
C      2.72438603     3.67592787    -0.00699790
C      1.23171818     3.36935204    -0.19402661
H     -0.82522972     1.85878860     0.42516573
H      2.78930143     0.82903495     0.77776961
H      2.43489353     0.46413982    -0.90885204
H      4.43100886     2.29221324    -0.25437162
H      3.43316358     2.50606515    -1.69463214
H      2.95491671     3.75942364     1.06057591
H      3.02474368     4.60783264    -0.49109581
H      0.89830314     3.66841387    -1.19825442
H      0.59146492     3.87493506     0.53480273
      14
Molecule       2917 -1355.64886651   CN=C1CN=CN1
C      0.00110007     1.42169799     0.00916657
N      0.03483492    -0.03183814     0.00472442
C     -1.07325698    -0.64435148     0.01078041
C     -1.29609658    -2.15364964     0.00786970
N     -2.75282105    -2.36404131     0.01822786
C     -3.26923527    -1.19807687     0.02538270
N     -2.37744939    -0.13339524     0.02151913
H      1.02187298     1.81119584     0.00107026
H     -0.51559344     1.83166277    -0.87345558
H     -0.49941519     1.82636456     0.90346563
H     -0.84926653    -2.61952310    -0.87696140
H     -0.83591763    -2.62497010     0.88291303
H     -4.33678100    -1.00092240     0.03399046
H     -2.62405377     0.84047161     0.02768614
      14
Molecule       2918 -1403.26051996   CN=C1OCC=C1
C     -0.04250540     1.43941277     0.07149699
N     -0.01097884    -0.00933246     0.16384138
C     -1.08536658    -0.66675322     0.07515575
O     -2.34677832    -0.13044835    -0.10892676
C     -3.30996340    -1.18283883    -0.16026177
C     -2.51413884    -2.44467101     0.01232660
C     -1.22738516    -2.12573143     0.14726389
H      0.60168263     1.75893729    -0.75642466
H     -1.04095515     1.86571799    -0.07611606
H      0.38958405     1.86538510     0.98495818
H     -4.05208976    -1.03372822     0.63637236
H     -3.84112252    -1.14110310    -1.12137702
H     -2.95928705    -3.43037329     0.01909942
H     -0.37876027    -2.77788826     0.28893148
      16
Molecule       2919 -1533.50136527   CN=C1CCCO1
C     -0.03924350     1.42908375     0.05275920
N     -0.03968206    -0.02523707     0.05142211
C      0.55389910    -0.64971916     0.96858429
C      0.62453041    -2.15644494     1.10878688
C      1.83571192    -2.35695219     2.02981248
C      1.80022181    -1.07038718     2.86526180
O      1.24813820    -0.06612906     2.00250007
H      0.67581745     1.88075582     0.74964024
H      0.17864396     1.78455846    -0.96006409
H     -1.04299057     1.79266031     0.30579431
H     -0.29603323    -2.51582854     1.58436255
H      0.70359798    -2.63871891     0.13469287
H      1.78044124    -3.25674678     2.64564758
H      2.75926999    -2.40013072     1.44422474
H      1.15389422    -1.17689247     3.74655959
H      2.78364537    -0.72712684     3.19555850
      14
Molecule       2920 -1343.20723627   CN=C1COCO1
C     -0.04212139     1.44136707     0.03001793
N     -0.02964070    -0.00782488     0.14786432
C     -1.10770326    -0.64845191     0.12205546
C     -1.25788208    -2.15426835     0.20564990
O     -2.64308094    -2.34159449     0.46209755
C     -3.28322571    -1.22306077    -0.08766060
O     -2.37530922    -0.12913122     0.01504931
H      0.63722400     1.73736060    -0.77676364
H     -1.03144395     1.87062725    -0.16424469
H      0.35439708     1.87853564     0.95356683
H     -0.95166870    -2.62604391    -0.74057445
H     -0.67662683    -2.58549696     1.02170772
H     -3.53358966    -1.37528645    -1.15079107
H     -4.18418989    -1.00006961     0.48965106
      19
Molecule       2921 -1829.33129179   CCC1=CCCC1
C     -0.06123908     1.57878446     0.28329945
C     -0.05122405     0.10697641    -0.16731264
C     -1.39836328    -0.55166196    -0.09969431
C     -2.11803211    -1.01133387    -1.12616238
C     -3.40833403    -1.66518312    -0.69639122
C     -3.53048822    -1.24295970     0.79094465
C     -2.09971064    -0.83315788     1.21803044
H      0.94074114     2.01362582     0.21406002
H     -0.73380401     2.17261273    -0.34363426
H     -0.39610067     1.67971154     1.32039354
H      0.33201439     0.04484176    -1.19219000
H      0.65745226    -0.44852946     0.46373764
H     -1.80192333    -0.96951231    -2.16399353
H     -4.27192389    -1.34814073    -1.29266692
H     -3.34723959    -2.75784434    -0.80783004
H     -4.19316386    -0.37491938     0.86685660
H     -3.95480369    -2.02724641     1.42314283
H     -1.58149379    -1.64458129     1.75094953
H     -2.09863003     0.02420842     1.90064644
      17
Molecule       2922 -1637.89635057   CCC1=CCOC1
C      0.15792935     1.53921743    -0.13379213
C     -0.08639300     0.03732196     0.10021457
C      0.65321980    -0.51428816     1.28119084
C      0.16122121    -1.03255596     2.40404053
C      1.27278583    -1.47346721     3.31077045
O      2.47346344    -1.15163902     2.61191446
C      2.16137900    -0.57238611     1.35070459
H      1.21464467     1.75052052    -0.32441835
H     -0.41270059     1.89300213    -0.99767124
H     -0.14749907     2.12445550     0.73903827
H     -1.15881705    -0.14241923     0.23209373
H      0.21165169    -0.51295265    -0.80348533
H     -0.88690308    -1.14363494     2.65456590
H      1.25949275    -0.95626393     4.28381110
H      1.24052924    -2.55486527     3.52271447
H      2.58409040    -1.18529268     0.53630294
H      2.62815507     0.42257831     1.27546083
      16
Molecule       2923 -1537.12523245   CCC1=NCCO1
C      0.38058410     1.08130626     0.57637252
C     -0.37726598     0.26751134    -0.48478774
C      0.52645917    -0.30050857    -1.53147969
N      0.49135262    -0.05223471    -2.77694643
C      1.56789126    -0.84001797    -3.39486524
C      2.24916682    -1.57382105    -2.21029834
O      1.47473823    -1.16454590    -1.06226861
H      1.13082013     0.46473023     1.07753905
H      0.89051205     1.93627414     0.12209639
H     -0.31272179     1.46230554     1.33126243
H     -0.90402718    -0.56286136     0.00102690
H     -1.12183769     0.88243373    -0.99420587
H      1.14735940    -1.53313676    -4.13167229
H      2.25722600    -0.17895948    -3.93066134
H      2.20510574    -2.66401942    -2.28357882
H      3.28867585    -1.27314392    -2.04916046
      15
Molecule       2924 -1415.16688462   COC1=NCCN1
C      0.00638127     1.35975364    -0.04774265
O     -0.04646696    -0.06187513     0.09837791
C     -1.27485049    -0.58364916     0.10768926
N     -2.37407424     0.05586895    -0.00977671
C     -3.42760617    -0.96609601     0.08329711
C     -2.70233372    -2.33566919    -0.06659787
N     -1.33083921    -1.95926823     0.29977281
H      1.06569737     1.61890846    -0.04468718
H     -0.46317960     1.66824411    -0.98565924
H     -0.51253978     1.85020191     0.77995662
H     -3.92791419    -0.89389320     1.05845579
H     -4.19209725    -0.81491869    -0.68437134
H     -3.09800516    -3.10852539     0.59752345
H     -2.75710641    -2.70659367    -1.09991022
H     -0.56548539    -2.49501251    -0.08448515
      17
Molecule       2925 -1639.72365815   OCC1=CCCC1
O      0.00607026     1.40909313     0.22743565
C     -0.01297413     0.00225523     0.06329921
C     -1.42107425    -0.48368459    -0.04113943
C     -2.53284017     0.24960954     0.01525736
C     -3.77772640    -0.58181068    -0.18005374
C     -3.25456879    -2.03560715    -0.04422976
C     -1.72659173    -1.94678882    -0.28831830
H      0.92200124     1.68643669     0.31594269
H      0.54305851    -0.30421672    -0.84185043
H      0.48375659    -0.50676880     0.90937956
H     -2.54739995     1.32443417     0.14455444
H     -4.56509417    -0.35268808     0.54746976
H     -4.21730895    -0.39629169    -1.17107202
H     -3.43750160    -2.39255412     0.97419418
H     -3.75119438    -2.73322335    -0.72346054
H     -1.45836064    -2.22635684    -1.31805221
H     -1.15833127    -2.62002507     0.36570312
      15
Molecule       2926 -1447.93542910   OCC1=CCOC1
O     -0.00808269     1.41983330     0.05790592
C     -0.01375479     0.00513878     0.00613349
C     -1.42133950    -0.48776174    -0.01575855
C     -2.54587647     0.21956971     0.00578798
C     -3.72928528    -0.70215826    -0.03054653
O     -3.18085464    -2.01910169    -0.07564848
C     -1.76013206    -1.95589965    -0.06879745
H      0.90687550     1.71420035     0.06894175
H      0.51569510    -0.36749392    -0.88900075
H      0.51088183    -0.43201197     0.87453204
H     -2.61796017     1.29766307     0.04383422
H     -4.37413063    -0.59866709     0.85688699
H     -4.36873240    -0.53587340    -0.91231999
H     -1.35778781    -2.44723442    -0.97064596
H     -1.36348478    -2.50975478     0.79869407
      14
Molecule       2927 -1348.62703555   OCC1=NCCO1
O      0.14479745     1.34488271     0.26082739
C      0.04364828    -0.04144333     0.07387517
C     -1.38675086    -0.47919568    -0.01979892
N     -2.37153167     0.31782568     0.06200395
C     -3.58563992    -0.50007403    -0.07712993
C     -3.05471073    -1.94822481    -0.25675278
O     -1.61297352    -1.79999259    -0.20139488
H     -0.76407737     1.67831053     0.28259351
H      0.56350683    -0.35563716    -0.84457162
H      0.52028610    -0.58798670     0.90248696
H     -4.21551542    -0.39203707     0.81169074
H     -4.17199825    -0.15924260    -0.93645700
H     -3.35661888    -2.62929630     0.54308310
H     -3.31302501    -2.39458533    -1.22048165
      19
Molecule       2928 -1826.16864407   CCC1CC=CC1
C      0.02890196     1.55021875    -0.01019346
C     -0.00498626     0.01961843     0.04296664
C     -1.41553385    -0.57198851    -0.02418226
C     -2.18830070    -0.29106178    -1.34519484
C     -3.00195333    -1.54670852    -1.55081024
C     -2.60930692    -2.53397629    -0.74812157
C     -1.46128334    -2.11743176     0.13897377
H      1.05399622     1.92754976     0.05914435
H     -0.40066957     1.92899723    -0.94357320
H     -0.54263296     1.98650181     0.81696340
H      0.59343343    -0.39135500    -0.78198687
H      0.48042911    -0.32053402     0.96719155
H     -2.00639007    -0.14042163     0.79459835
H     -2.80442800     0.61340081    -1.28703686
H     -1.49918719    -0.13562872    -2.19004532
H     -3.78351020    -1.62075577    -2.29948003
H     -3.02114236    -3.53750200    -0.74120479
H     -0.52276981    -2.58350071    -0.19891767
H     -1.59060590    -2.42017014     1.18475612
      16
Molecule       2929 -1533.91991409   CCC1CN=CO1
C      0.03451700     1.53427252    -0.04435639
C      0.10435199     0.00633880     0.00275886
C      0.65513905    -0.54081238     1.31391431
C      0.81792005    -2.08512035     1.36099306
N      2.26422648    -2.32250431     1.51594429
C      2.79096871    -1.17298327     1.58263869
O      2.02128340    -0.06247974     1.50969880
H      1.02633566     1.97139480     0.09849579
H     -0.35625099     1.88033591    -1.00570701
H     -0.62035211     1.92459266     0.74260517
H     -0.89549248    -0.42367705    -0.14085696
H      0.72706452    -0.37240380    -0.81770380
H      0.07132032    -0.15860708     2.15840493
H      0.27693809    -2.54127492     2.19629323
H      0.45921317    -2.56119922     0.44104296
H      3.85093406    -0.97443513     1.69987189
      17
Molecule       2930 -1633.89284016   COC1CC=CC1
C     -0.04884557     1.37771814    -0.09948440
O     -0.02300420     0.00018188     0.18532148
C     -1.28522533    -0.64022828     0.06373592
C     -1.64932960    -0.94366749    -1.41972070
C     -1.34688023    -2.41413327    -1.57043094
C     -1.08735095    -2.99639659    -0.40204152
C     -1.16396275    -2.02382688     0.74739995
H      0.96021790     1.76221558     0.06977623
H     -0.33174716     1.59239707    -1.14130206
H     -0.74925717     1.91517338     0.56031400
H     -2.04946309    -0.01220642     0.54434862
H     -2.70619184    -0.72966530    -1.62975521
H     -1.06422199    -0.31716481    -2.10279838
H     -1.36123690    -2.91558691    -2.53191592
H     -0.86099931    -4.04742945    -0.26116218
H     -0.27713354    -2.03530310     1.38975753
H     -2.02776785    -2.23218999     1.39243758
      14
Molecule       2931 -1345.69531131   COC1CN=CO1
C      0.03769969     1.42063904     0.03906017
O      0.01029042     0.00180889     0.00001319
C      0.56666200    -0.54750346    -1.14195203
C      0.51097821    -2.08547698    -1.05568305
N     -0.52103639    -2.49355241    -2.02130687
C     -0.85046458    -1.43326214    -2.62854261
O     -0.24978115    -0.25570074    -2.30926355
H      1.06556625     1.79976708    -0.05836368
H     -0.57719288     1.85455278    -0.75732746
H     -0.36248553     1.71784366     1.01008223
H      1.55479506    -0.11549827    -1.34692515
H      1.46673581    -2.55131323    -1.31548231
H      0.24156318    -2.39224470    -0.04175531
H     -1.58639634    -1.36213547    -3.42171204
      17
Molecule       2932 -1637.74010072   OCC1CC=CC1
O      0.08490100     1.26570365    -0.32793259
C     -0.02093145    -0.13619519    -0.12353735
C     -1.48370771    -0.47842763     0.15212547
C     -2.38177856    -0.14007457    -1.07235608
C     -2.64451792    -1.48519281    -1.70385739
C     -2.25227330    -2.49290335    -0.92721759
C     -1.64882030    -2.01008402     0.37049192
H      0.98711635     1.46418471    -0.59385700
H      0.32171381    -0.69601421    -1.00956261
H      0.59685822    -0.45784705     0.73034068
H     -1.79228583     0.08900339     1.03458795
H     -3.32257327     0.33759426    -0.76673093
H     -1.88682319     0.57028261    -1.74293342
H     -3.12448929    -1.59215859    -2.67087632
H     -2.36437511    -3.54634851    -1.16006947
H     -0.69198953    -2.49842351     0.59909359
H     -2.30930716    -2.23296293     1.21939348
      14
Molecule       2933 -1345.63758044   OCC1CN=CO1
O      0.09972882     1.36298107     0.12054388
C      0.02977628    -0.04551708     0.09140477
C     -1.38842450    -0.54836303    -0.14018088
C     -1.56000182    -2.08438752    -0.02679810
N     -2.40558184    -2.29262697     1.16364579
C     -2.69237563    -1.13637706     1.58903437
O     -2.22446867    -0.03739586     0.94451402
H     -0.52941716     1.65521485     0.79005639
H      0.66982743    -0.38127001    -0.73216284
H      0.41796942    -0.49637562     1.02020038
H     -1.78633861    -0.12785853    -1.06770881
H     -2.04387088    -2.52224164    -0.90511494
H     -0.59970335    -2.59632355     0.10674789
H     -3.30839696    -0.91823859     2.45444512
      19
Molecule       2934 -1826.11154071   CCC1CCC=C1
C     -0.01804927     1.57247623     0.13825484
C      0.00177954     0.04600541     0.01472529
C      0.66660218    -0.47363128    -1.27062801
C      0.79753551    -2.02176868    -1.31234052
C      0.57298203    -2.43403987    -2.78882796
C     -0.14063671    -1.23405203    -3.36567707
C     -0.08489322    -0.18011861    -2.55367899
H      0.99686805     1.98478101     0.10670967
H     -0.58848535     2.03783620    -0.67226063
H     -0.47429183     1.88649133     1.08233995
H      0.53437826    -0.37713414     0.87658061
H     -1.02296439    -0.34502684     0.06575925
H      1.66600028    -0.01206540    -1.33223808
H      1.75175393    -2.37337087    -0.91090243
H      0.00675448    -2.45755877    -0.69066361
H      1.52298564    -2.60726311    -3.31470892
H     -0.00087123    -3.36295381    -2.88485332
H     -0.60111160    -1.24357840    -4.34799510
H     -0.49221803     0.79928982    -2.78055961
      16
Molecule       2935 -1532.37310325   CCC1COC=N1
C     -0.02314863     1.53927438    -0.04640177
C      0.05943144     0.01257192     0.00199850
C      0.72769851    -0.51583778     1.27609496
C      0.79540850    -2.06666192     1.35140776
O      2.20473303    -2.35813231     1.52151393
C      2.82127704    -1.15313538     1.48715167
N      2.14287976    -0.09173249     1.36484058
H      0.97390647     1.98042779     0.02696708
H     -0.48537851     1.87887231    -0.97818199
H     -0.62265831     1.92791179     0.78447541
H     -0.94706146    -0.42145538    -0.06537813
H      0.62094611    -0.36257176    -0.86328743
H      0.19697386    -0.10540832     2.14481164
H      0.25525503    -2.49383030     2.19964031
H      0.45686059    -2.55233604     0.43017619
H      3.90124691    -1.20482426     1.57467247
      17
Molecule       2936 -1638.15237444   CCC1OCC=C1
C     -0.13500657     1.52355388     0.05158685
C     -0.02394383    -0.00259042     0.03095772
C      0.86258579    -0.54745624     1.15803015
O      0.33040822    -0.17193458     2.43620334
C      0.12685953    -1.32066068     3.25298047
C      0.51975924    -2.48851707     2.39271636
C      0.94535770    -2.05001144     1.21456082
H      0.84614426     1.99299179    -0.08291560
H     -0.78999160     1.88350279    -0.74758347
H     -0.53997456     1.86335338     1.00834119
H     -1.01720947    -0.45796176     0.12359866
H      0.39347952    -0.33900920    -0.92727366
H      1.86756630    -0.10018384     1.05367434
H      0.74238348    -1.24926314     4.16478547
H     -0.92411972    -1.36791162     3.57884426
H      0.45761879    -3.51726374     2.72446338
H      1.30354039    -2.64823024     0.38617581
      17
Molecule       2937 -1633.60732335   COC1CCC=C1
C     -0.13020746     1.37140784     0.01911616
O      0.14689954    -0.00724712     0.06743605
C      0.69983216    -0.53060621    -1.13407874
C      1.26588490    -1.93894025    -0.84692390
C      0.88373250    -2.81387893    -2.06592141
C     -0.20516102    -2.01024525    -2.73537995
C     -0.30672416    -0.77953589    -2.23891931
H      0.76945046     1.96016883    -0.22305160
H     -0.90906587     1.62202322    -0.71713398
H     -0.48571670     1.66543923     1.01012433
H      1.48652602     0.16303486    -1.48158808
H      2.33903869    -1.92700618    -0.64491948
H      0.76266025    -2.30109625     0.05402796
H      1.73449123    -2.95488066    -2.74652912
H      0.55343984    -3.81942722    -1.78101094
H     -0.80269050    -2.40685565    -3.54979085
H     -0.99396517    -0.01637491    -2.58587627
      15
Molecule       2938 -1450.06268620   COC1OCC=C1
C      0.00312901     1.32116192    -0.20918674
O     -0.05359140    -0.09086394    -0.12026800
C     -1.33660776    -0.58245863     0.16805857
O     -2.25288006    -0.38322980    -0.89927160
C     -2.52374413    -1.62256619    -1.54840699
C     -1.90482774    -2.66609901    -0.66290675
C     -1.25258612    -2.07682229     0.33085975
H      1.04813812     1.58989475    -0.37876435
H     -0.60772335     1.69635342    -1.03905412
H     -0.34072277     1.79603106     0.72280812
H     -1.73747120    -0.04173331     1.04205005
H     -3.61209104    -1.73566994    -1.64688623
H     -2.09780834    -1.63903578    -2.56372991
H     -1.98795322    -3.72860988    -0.85279085
H     -0.68272892    -2.54302490     1.12247676
      17
Molecule       2939 -1637.74763083   OCC1CCC=C1
O     -0.02612048     1.45182127     0.02644316
C      0.02985793     0.03253697    -0.00412300
C     -1.40062727    -0.49738333     0.04296420
C     -1.48054662    -2.04533091    -0.03974726
C     -2.62314648    -2.46249752     0.92275265
C     -2.78058080    -1.24924003     1.80942482
C     -2.12836165    -0.19073127     1.33345172
H      0.87376734     1.78947354     0.04842536
H      0.52726040    -0.32646917    -0.92024100
H      0.59302220    -0.36430333     0.85636501
H     -1.93422357    -0.03060119    -0.79835750
H     -1.63171384    -2.40526846    -1.06052001
H     -0.53471641    -2.47274311     0.31439380
H     -3.55673632    -2.67068691     0.38092169
H     -2.38731760    -3.37520975     1.48205887
H     -3.39255410    -1.25734726     2.70520400
H     -2.11572839     0.80047751     1.77075361
      14
Molecule       2940 -1345.22028664   OCC1COC=N1
O      0.11094982     1.36521789     0.10671872
C      0.05916510    -0.03934165     0.02696089
C     -1.38609688    -0.53697205    -0.07482343
C     -1.54134182    -2.07727737    -0.03450199
O     -2.38216001    -2.31931412     1.12438956
C     -2.61055393    -1.10149830     1.66160683
N     -2.13974266    -0.06339073     1.10841395
H     -0.53715420     1.61480119     0.77801369
H      0.62499761    -0.33499490    -0.86413522
H      0.53526275    -0.51964397     0.89975292
H     -1.83756818    -0.09941509    -0.97201695
H     -2.04217080    -2.49499620    -0.91027584
H     -0.59310938    -2.60263378     0.12159585
H     -3.21052656    -1.11758616     2.56498568
      15
Molecule       2941 -1450.64313245   OCC1OCC=C1
O      0.07458309     1.34622707    -0.20309580
C      0.05985898    -0.05535395    -0.03402674
C     -1.36592720    -0.55950884     0.21601381
O     -2.19185572    -0.11597861    -0.87452373
C     -2.78303049    -1.23276519    -1.53913108
C     -2.30284446    -2.43635081    -0.77829578
C     -1.51560319    -2.05453530     0.22062361
H     -0.60928766     1.53439131    -0.85781034
H      0.47125950    -0.57808391    -0.91299514
H      0.69840143    -0.28512018     0.82646432
H     -1.73751414    -0.09323175     1.14205027
H     -3.87948795    -1.13360161    -1.52295242
H     -2.47579974    -1.25135328    -2.59638629
H     -2.58499350    -3.44929050    -1.03612347
H     -1.02585820    -2.69342850     0.94434624
      21
Molecule       2942 -1958.38677172   CCC1CCCC1
C     -0.02147970     1.59794560     0.09754174
C      0.00069477     0.06604630     0.06741042
C     -1.38038068    -0.57944697    -0.07229719
C     -2.11360996    -0.30679678    -1.39885460
C     -3.25012233    -1.34805087    -1.42389092
C     -2.70948644    -2.57467469    -0.63054678
C     -1.36012563    -2.11989858    -0.02010633
H      0.98537481     2.00619016     0.23099252
H     -0.42597728     2.01323071    -0.83113098
H     -0.64122352     1.96789553     0.92233903
H      0.63689359    -0.27601723    -0.76099992
H      0.47545059    -0.30446550     0.98553812
H     -2.01822676    -0.21459422     0.74802544
H     -2.48117968     0.71903055    -1.49298053
H     -1.41908857    -0.47937421    -2.23279113
H     -4.13717534    -0.94041780    -0.92727283
H     -3.55425772    -1.60708116    -2.44190451
H     -3.41575848    -2.86817643     0.15188993
H     -2.57932139    -3.45004601    -1.27315960
H     -0.52558669    -2.48358794    -0.63354112
H     -1.19913802    -2.50524341     0.99137845
      19
Molecule       2943 -1772.03465720   CCC1CCCO1
C     -0.10773796     1.54928548    -0.01833537
C     -0.00497380     0.02199118    -0.00769661
C      0.69869894    -0.54010645    -1.23899116
C      0.81901402    -2.06946556    -1.28249084
C      0.84516295    -2.34893848    -2.79083386
C     -0.12101820    -1.28039120    -3.31809857
O     -0.03432129    -0.17729500    -2.41857363
H      0.88570548     2.01191015    -0.02894789
H     -0.64444824     1.88905735    -0.90784075
H     -0.63730241     1.91709567     0.86583928
H      0.54124707    -0.31314777     0.88386533
H     -1.00738915    -0.42096559     0.04766226
H      1.70503300    -0.09137395    -1.30831060
H      1.70254643    -2.43566423    -0.75385402
H     -0.06497814    -2.52709858    -0.82208267
H      1.85157685    -2.18536113    -3.19101890
H      0.53874009    -3.36402327    -3.05517738
H      0.12887539    -0.93769171    -4.32886626
H     -1.15450809    -1.65823662    -3.33817175
      19
Molecule       2944 -1768.55009712   CCC1CCOC1
C      0.01833634     1.57648503     0.07107829
C      0.04383764     0.04451812     0.02609749
C      0.62539836    -0.52567816    -1.26874409
C      0.67927602    -2.06188365    -1.33321367
C      0.78296886    -2.32431128    -2.83937022
O      0.14269713    -1.22484844    -3.49015185
C     -0.18462917    -0.21820964    -2.53781965
H      1.02464471     1.99243977    -0.05120242
H     -0.61012053     1.99276046    -0.72324711
H     -0.37607222     1.93687047     1.02612373
H      0.62795764    -0.33286210     0.87481861
H     -0.97452672    -0.34521757     0.16010699
H      1.64322104    -0.13432112    -1.40588872
H      1.51211287    -2.49059950    -0.76962477
H     -0.25051671    -2.48235267    -0.93121885
H      1.83308040    -2.37402914    -3.16331360
H      0.29427980    -3.25661656    -3.14590887
H     -1.26519011    -0.24295266    -2.31587104
H      0.04484387     0.75923105    -2.97538501
      17
Molecule       2945 -1583.84268491   CCC1COCO1
C      0.02358785     1.52352762     0.11298245
C     -0.04340529    -0.00503405     0.08086176
C     -1.46521217    -0.53658477    -0.07179203
C     -1.57427672    -2.07656982    -0.08212755
O     -2.75103805    -2.34057827     0.66553986
C     -2.76949607    -1.33602429     1.64581231
O     -2.28830734    -0.15442883     1.04079953
H      1.05199700     1.87160568     0.24722282
H     -0.35701217     1.95569437    -0.81914892
H     -0.58204886     1.91467621     0.93481479
H      0.55949619    -0.39247477    -0.75180576
H      0.38677722    -0.42053079     1.00086511
H     -1.92196431    -0.11275146    -0.97711404
H     -1.69543105    -2.50127010    -1.08056606
H     -0.69293157    -2.53308541     0.39682445
H     -3.80001298    -1.18602158     1.98256501
H     -2.12868503    -1.61453556     2.50334426
      17
Molecule       2946 -1586.27051905   CCC1OCCO1
C     -0.03367480     1.54525980     0.01504465
C     -0.15651412     0.02008889     0.03816586
C      0.61667418    -0.60726345     1.18190868
O      0.10431218    -0.17419090     2.43559107
C      0.17300529    -1.27093507     3.34123528
C      0.74876634    -2.42151798     2.49103025
O      0.47785894    -2.00874926     1.16245111
H      1.00967970     1.85910391    -0.10108225
H     -0.60238245     1.96883509    -0.81751709
H     -0.41252456     1.97788934     0.94475833
H     -1.20298413    -0.28561025     0.14165700
H      0.22085622    -0.41262186    -0.89512121
H      1.69100898    -0.33995502     1.12534832
H      0.81348819    -1.02583164     4.19702543
H     -0.83524069    -1.49241467     3.71058198
H      1.83171150    -2.53157396     2.65416167
H      0.26487104    -3.38505575     2.66394603
      19
Molecule       2947 -1766.57532482   COC1CCCC1
C     -0.50054668     0.95771495    -0.07240542
O      0.07052794    -0.31933088     0.06627108
C      0.95211880    -0.44564845     1.17794207
C      0.18240195    -0.60428875     2.52159998
C      0.23884151    -2.11561404     2.87888468
C      0.74816999    -2.81148202     1.60250596
C      1.70381135    -1.77128327     1.00134637
H      0.27059746     1.73773006    -0.18118991
H     -1.11549563     0.94253825    -0.97612663
H     -1.14195041     1.23269524     0.77914605
H      1.62993594     0.42104354     1.19275175
H      0.62438383     0.01143173     3.31045139
H     -0.84784786    -0.26172830     2.39194233
H      0.94982493    -2.27976112     3.69655034
H     -0.72615836    -2.50297805     3.21660586
H      1.22461070    -3.77519671     1.80270263
H     -0.07994056    -2.98590091     0.90730051
H      1.95769526    -1.94355576    -0.04709914
H      2.63602158    -1.73820537     1.57863210
      17
Molecule       2948 -1585.41585115   COC1CCCO1
C     -0.01966574     1.27825893     0.33622086
O     -0.11887799    -0.13235632     0.27124903
C     -1.37404776    -0.58492740    -0.17286949
C     -1.31369620    -2.12467998    -0.25809717
C     -2.31195778    -2.60153475     0.82009029
C     -2.50274749    -1.34111594     1.67151176
O     -2.40928688    -0.26671731     0.73577915
H      0.99129624     1.51335644     0.67661309
H     -0.17809870     1.73538799    -0.65292015
H     -0.74872075     1.70230645     1.03640913
H     -1.63484673    -0.08300528    -1.11576325
H     -1.57859958    -2.47912369    -1.25608670
H     -0.29111224    -2.44233139    -0.04523091
H     -3.26368711    -2.89187250     0.36574240
H     -1.94153454    -3.45094884     1.39885876
H     -3.47739997    -1.27245266     2.16031921
H     -1.71784287    -1.25556002     2.43644705
      17
Molecule       2949 -1576.06784259   COC1CCOC1
C      0.30790405     0.99698316     0.34696784
O     -0.08418028    -0.30605702    -0.01500982
C     -1.48652899    -0.47222764    -0.15949057
C     -1.72110782    -1.83787418    -0.81332626
C     -1.70890557    -2.76298800     0.40418704
O     -2.37945542    -2.03253559     1.42709160
C     -2.20870046    -0.63583642     1.19785290
H      1.39994251     1.00680253     0.38471984
H     -0.02941128     1.74071825    -0.39261566
H     -0.07673257     1.29750544     1.33317629
H     -1.89964482     0.36189572    -0.74472095
H     -2.70264901    -1.85713815    -1.29687408
H     -0.95121428    -2.06213471    -1.55345607
H     -2.24776943    -3.70276541     0.25325455
H     -0.67557193    -2.99427470     0.70239557
H     -1.61786756    -0.18840024     2.00773229
H     -3.19716723    -0.15858396     1.19249493
      19
Molecule       2950 -1769.79068334   OCC1CCCC1
O     -0.06853892     1.45343619    -0.09678086
C      0.01737708     0.03973933     0.02225863
C     -1.38885166    -0.53256304    -0.04653217
C     -2.12477372    -0.27329097    -1.37316923
C     -3.26390229    -1.30159671    -1.34703402
C     -2.60155265    -2.57560539    -0.77652299
C     -1.43228120    -2.07404698     0.12138935
H      0.82214527     1.81363260    -0.06043115
H      0.62551331    -0.39181710    -0.79149768
H      0.49347143    -0.24946076     0.97372115
H     -1.97086424    -0.06745898     0.75985650
H     -2.46322952     0.76016114    -1.47413845
H     -1.44986206    -0.48083849    -2.21558370
H     -4.05577284    -0.95321745    -0.67246533
H     -3.72509333    -1.46480297    -2.32546128
H     -3.31065631    -3.19991419    -0.22591916
H     -2.21092355    -3.19228846    -1.59263147
H     -0.48386848    -2.51863366    -0.20260762
H     -1.56417027    -2.35722885     1.16951703
      17
Molecule       2951 -1584.77014391   OCC1CCCO1
O      0.02393806     1.36548170     0.16236413
C      0.00540969    -0.03995040     0.03303673
C     -1.41569437    -0.56007083    -0.16370936
C     -1.53758932    -2.09683282    -0.16753849
C     -2.74909208    -2.35974058     0.74430431
C     -2.65927519    -1.18514424     1.71969234
O     -2.22385683    -0.08202727     0.93057486
H     -0.66206087     1.57084711     0.80998571
H      0.62602307    -0.29635871    -0.83339363
H      0.44643575    -0.53336772     0.91695422
H     -1.83012057    -0.11374073    -1.07645289
H     -1.66318141    -2.49918481    -1.17476163
H     -0.63484940    -2.54921459     0.25967414
H     -3.68117863    -2.30047696     0.17334937
H     -2.71318723    -3.33282811     1.24026288
H     -3.61440607    -0.91390045     2.17881019
H     -1.94020681    -1.39940898     2.52642010
      17
Molecule       2952 -1580.33616200   OCC1CCOC1
O      0.09378400     1.31136499     0.25684684
C     -0.00936564    -0.10179704     0.16050227
C     -1.46650562    -0.45323964    -0.12470144
C     -1.66485925    -1.98792034    -0.25788599
C     -2.50366570    -2.35822071     0.98915607
O     -2.37579040    -1.26613579     1.88633366
C     -2.36926811    -0.10167610     1.07348481
H      0.98159988     1.53046243     0.55335781
H      0.63108206    -0.49306793    -0.64621967
H      0.29760759    -0.59225906     1.09817519
H     -1.77826853     0.08334959    -1.02522872
H     -2.17597638    -2.26051766    -1.18407422
H     -0.70075251    -2.50647309    -0.25469774
H     -3.56063166    -2.50401244     0.71201896
H     -2.15892328    -3.25927392     1.50296579
H     -1.98658928     0.73272571     1.66422204
H     -3.39026085     0.14096432     0.73556368
      15
Molecule       2953 -1395.72852380   OCC1COCO1
O      0.10805542     1.32427093     0.19593794
C      0.01503197    -0.07913921     0.08456888
C     -1.42392199    -0.52421281    -0.15147093
C     -1.63163224    -2.05633413    -0.14756319
O     -2.74405677    -2.25588236     0.71407865
C     -2.67022896    -1.21027101     1.64443950
O     -2.24789469    -0.06360535     0.93311387
H     -0.55490793     1.58242295     0.84775074
H      0.64482430    -0.37835524    -0.76148016
H      0.40428810    -0.58551609     0.98446737
H     -1.80422533    -0.05580876    -1.06576690
H     -1.87955027    -2.46489300    -1.12882688
H     -0.73938016    -2.57379777     0.23894634
H     -3.66407794    -1.03096822     2.06401588
H     -1.95370514    -1.45025127     2.45166009
      15
Molecule       2954 -1397.93296457   OCC1OCCO1
O     -0.21008257     1.43661186     0.39035635
C     -0.03651336     0.04991306     0.19617643
C     -1.36539339    -0.65029073    -0.08375458
O     -2.23667100    -0.63540180     1.03237681
C     -3.27785672     0.29486366     0.76392672
C     -3.37169403     0.24186086    -0.75832083
O     -2.01206016     0.05172088    -1.14078839
H     -0.68863962     1.74540194    -0.38847286
H      0.65613248    -0.16902034    -0.63301264
H      0.39140525    -0.36134818     1.11496492
H     -1.19775025    -1.70309238    -0.36132408
H     -4.18481095    -0.03948787     1.27406522
H     -3.00586768     1.29864386     1.11534642
H     -3.99091094    -0.60219587    -1.09325562
H     -3.73613957     1.16283753    -1.21970680
      12
Molecule       2955 -1201.14097501   N=C(C#N)N1CC1
N      0.04008577     1.23892912     0.29850799
C      0.10641224     0.02331739    -0.07343918
C     -1.10853764    -0.77555670    -0.05198598
N     -2.04956387    -1.44543347    -0.02454316
N      1.20065726    -0.66537313    -0.59701972
C      2.51691530    -0.60079185     0.01228561
C      1.73658335    -1.87890254     0.00401920
H      0.95872300     1.68371318     0.23486804
H      3.34645467    -0.46320202    -0.67422239
H      2.60516617    -0.07396645     0.96004970
H      1.30640363    -2.20872947     0.94587411
H      1.99081111    -2.67066540    -0.69333161
      13
Molecule       2956 -1356.32092915   O=C(C#C)C1CC1
O     -0.01895251    -0.06767056    -0.05816922
C     -0.04389923     1.14810972    -0.02354491
C      1.18200540     1.92933980     0.01231392
C      2.18902643     2.58831218     0.04234018
C     -1.30739832     1.93280329    -0.01464705
C     -2.48643923     1.35199062    -0.78660404
C     -2.50135009     1.31069368     0.70030544
H      3.08927681     3.15287538     0.06860036
H     -1.20080495     3.01005296     0.01648549
H     -3.12704095     2.05749398    -1.30262951
H     -2.28742178     0.42437866    -1.31067979
H     -2.31237482     0.35532749     1.17600554
H     -3.15248654     1.98686025     1.24179061
      12
Molecule       2957 -1230.94579226   O=C(C#C)C1CN1
O     -0.04024217     0.12753035    -0.60559633
C      0.01565988     1.29120386    -0.25296506
C      1.26337135     1.92564482     0.12010796
C      2.28681221     2.47605978     0.43381147
C     -1.20286402     2.15400450    -0.18716662
C     -2.07000187     2.14961594    -1.41386627
N     -2.50251388     1.47165138    -0.20202671
H      3.20110797     2.94502083     0.70697427
H     -1.13494009     3.05235068     0.41724372
H     -2.61269304     3.05581450    -1.66593016
H     -1.72624185     1.55232624    -2.25366718
H     -2.30984446     0.47360946    -0.29962544
      11
Molecule       2958 -1163.12268632   O=C(C#C)C1CO1
O      0.86122466     1.07058055    -1.97377640
C      0.25323596     1.54165187    -1.03735918
C      0.84412371     1.68530498     0.28150953
C      1.35837308     1.77990952     1.36537587
C     -1.16897215     2.00026173    -1.18804962
C     -2.17297251     1.69784348    -0.14594150
O     -1.63740588     3.00302614    -0.28882856
H      1.81849640     1.86843286     2.31979210
H     -1.48614744     2.09338779    -2.22470889
H     -3.21007045     1.57165773    -0.45179381
H     -1.86773233     1.16326691     0.75131305
      12
Molecule       2959 -1234.40587947   O=C(C#C)N1CC1
O     -0.16570855     0.01767239    -0.21553565
C     -0.11771575     1.19058258     0.08450374
C      1.10623467     1.97138868     0.02403000
C      2.13099994     2.59513834    -0.05881628
N     -1.20212732     1.90258909     0.58555618
C     -1.79564878     3.06579607    -0.04841582
C     -2.53722889     1.76362637     0.05366082
H      3.04271993     3.13668286    -0.13099822
H     -2.04621839     3.88956551     0.61348165
H     -1.41525956     3.35603249    -1.02431104
H     -2.64729610     1.16305524    -0.84504430
H     -3.32977595     1.65189737     0.78752500
      12
Molecule       2960 -1269.64241868   O=C(C#N)C1CC1
O      0.00349493    -0.06865966    -0.05803077
C     -0.05776006     1.13911855    -0.02037748
C      1.18560900     1.94081847     0.02093597
N      2.15256402     2.57410150     0.05337003
C     -1.30757125     1.92617823    -0.01155066
C     -2.49095031     1.34990471    -0.78841708
C     -2.51066649     1.30217791     0.69486420
H     -1.19490361     3.00261634     0.02451294
H     -3.11947268     2.06575919    -1.30447644
H     -2.29288998     0.42615669    -1.31952626
H     -2.32600860     0.34602737     1.17056654
H     -3.15331367     1.98391450     1.23896666
      11
Molecule       2961 -1143.03297067   O=C(C#N)C1CN1
O     -0.01515557     0.11658399    -0.60052196
C     -0.00375440     1.26693257    -0.22397517
C      1.25258799     1.90589420     0.20819843
N      2.23011094     2.42318636     0.54542410
C     -1.20959329     2.13134526    -0.16471184
C     -2.03814881     2.17405652    -1.42304648
N     -2.51418545     1.46580797    -0.24979271
H     -1.15074237     3.01066357     0.46815574
H     -2.55401466     3.09998090    -1.65768915
H     -1.67245186     1.60329510    -2.27188129
H     -2.34429183     0.46624416    -0.36621876
      10
Molecule       2962 -1075.32909153   O=C(C#N)C1CO1
O      1.01399589     1.17141090    -1.76568690
C      0.25967669     1.52239606    -0.89528707
C      0.64948466     1.44007677     0.52989530
N      0.97305627     1.33398951     1.63453768
C     -1.11179998     2.05590480    -1.15343566
C     -2.24158775     1.65956385    -0.28217396
O     -1.64197513     2.93910568    -0.16990588
H     -1.29501051     2.31148623    -2.19456583
H     -3.23546628     1.63617498    -0.72456384
H     -2.07002358     0.98659379     0.55536568
      11
Molecule       2963 -1147.83467313   O=C(C#N)N1CC1
O     -0.12991935     0.01802835    -0.23718092
C     -0.12826034     1.18914608     0.05335465
C      1.10207077     2.00222388    -0.01503064
N      2.07327092     2.62130471    -0.10882559
N     -1.19911367     1.89873984     0.54631500
C     -1.80489272     3.07651003    -0.05154319
C     -2.55068153     1.77563103     0.05291523
H     -2.02977935     3.88697391     0.63441747
H     -1.44925949     3.38085936    -1.03202959
H     -2.69135358     1.18811705    -0.84983894
H     -3.31835514     1.65863540     0.81135359
      13
Molecule       2964 -1263.57816718   N=C(C=O)N1CC1
N      0.18153840     1.33776007    -0.66298011
C      0.10497168     0.21761863    -0.05217959
C     -1.27594432    -0.38437663     0.03885937
O     -1.51964373    -1.46486880     0.51040037
N      1.11133481    -0.46676208     0.60813213
C      1.48913242    -1.83787682     0.32455003
C      2.42837124    -0.70297860     0.04865007
H      1.14540737     1.68060779    -0.69036292
H     -2.04714180     0.27871229    -0.39956484
H      1.63741379    -2.47308073     1.19208491
H      1.02728315    -2.32586302    -0.52847548
H      2.58973220    -0.42331471    -0.99083443
H      3.26621017    -0.51328970     0.71282546
      13
Molecule       2965 -1325.69281948   O=CC(=O)C1CC1
O     -0.06328166     0.00581528    -0.02770325
C     -0.00394950     1.20282449    -0.02058697
C      1.34117925     1.96920334     0.03441010
O      2.38305293     1.35517035     0.07318507
C      1.24842536     3.44708372     0.03549353
C      2.31369530     4.20901387     0.82201260
C      2.37142689     4.21361521    -0.66107266
H     -0.91680616     1.84044471    -0.05323567
H      0.25299250     3.87481271    -0.00190587
H      1.98913957     5.10313407     1.34111179
H      3.02715538     3.58762533     1.35118371
H      3.12399368     3.59525675    -1.13695049
H      2.08815191     5.11098870    -1.19840425
      12
Molecule       2966 -1204.20824129   O=CC(=O)C1CN1
O     -0.84637056     1.22531677    -0.62829185
C      0.31581745     0.95958320    -0.47115788
C      1.36058958     1.97691804    -0.00114921
O      2.51994587     1.62336472     0.08033258
C      0.89067262     3.34450115     0.32295222
C      1.38390792     3.91884198     1.62403347
N      1.90454433     4.41236256     0.36253138
H      0.74786941    -0.04603776    -0.65484408
H     -0.09187451     3.61863428    -0.04142477
H      0.72722242     4.59637014     2.16133080
H      2.01267078     3.27947536     2.23753725
H      2.80981852     3.97411310     0.18740371
      11
Molecule       2967 -1134.86342489   O=CC(=O)C1CO1
O      0.92523568     2.44419679    -1.66129191
C      0.88578029     1.55061524    -0.85873206
C      1.27105348     1.67120864     0.62548580
O      1.62235435     0.65558416     1.18246102
C      1.21980911     2.98617888     1.33289213
C      1.54368872     4.26840297     0.66380001
O      0.20008925     3.90093558     0.92600273
H      0.64140663     0.50108514    -1.12686129
H      1.37528290     2.89596199     2.40682811
H      1.94210957     5.06806063     1.28640221
H      1.82765308     4.26884488    -0.38342059
      12
Molecule       2968 -1208.75454740   O=CC(=O)N1CC1
O     -0.98227415     1.61975505    -0.04408059
C      0.08478558     1.21734894     0.33466422
C      1.38660773     2.02740894     0.30320788
O      2.36802611     1.59725181     0.87176802
N      1.34299527     3.17179213    -0.45115678
C      0.47353787     4.31620427    -0.28543023
C      1.96366987     4.43056603    -0.11636561
H      0.23725591     0.21814509     0.79178499
H      0.00059719     4.68481525    -1.19041313
H     -0.14575170     4.35331103     0.60563007
H      2.36504959     4.52760145     0.88877245
H      2.55810071     4.88831600    -0.90122194
      17
Molecule       2969 -1656.93373284   CC(C#C)C1CC1
C      0.10352512     1.42006292     0.09986510
C     -0.08436821    -0.10570169    -0.02698573
C     -1.50505023    -0.46031306    -0.02255709
C     -2.67562623    -0.73457464    -0.03614181
C      0.61332212    -0.65325322    -1.26780943
C      2.08753974    -0.96371456    -1.22347337
C      1.07727989    -2.08287070    -1.31563191
H      1.16889155     1.66585751     0.13433921
H     -0.34159282     1.93391597    -0.75745203
H     -0.37478399     1.79944447     1.00661858
H      0.38294525    -0.57818250     0.84925231
H     -3.70691798    -0.98657379    -0.04058059
H      0.23194635    -0.23890401    -2.19723279
H      2.69086828    -0.73610433    -2.09522142
H      2.60635417    -0.82840980    -0.27946284
H      0.91757017    -2.69516027    -0.43407174
H      0.98753163    -2.62340111    -2.25112150
      15
Molecule       2970 -1468.33074186   CC(C#C)C1CO1
C      0.22344577     1.52778547     0.04477948
C     -0.01357905     0.00384390    -0.03701082
C      0.57570248    -0.55627079    -1.25107636
C      1.05231354    -0.99612179    -2.26302910
C      0.49251372    -0.66722517     1.23711396
C      1.14497480    -1.97887444     1.27865934
O      1.90215128    -0.76896207     1.40449691
H      1.29369500     1.73564109     0.11804056
H     -0.16978021     2.02961674    -0.84222326
H     -0.27315954     1.94160721     0.92814381
H     -1.09856711    -0.17374972    -0.07127604
H      1.47551682    -1.38518284    -3.15587612
H     -0.03820028    -0.33127048     2.13082515
H      1.07842447    -2.58276268     2.18255455
H      1.30114377    -2.52416690     0.35101990
      16
Molecule       2971 -1527.52935765   CC(C#C)N1CC1
C      0.07288422     1.42769069     0.04802487
C     -0.10846577    -0.09623368    -0.00525449
C     -1.52484422    -0.46727851    -0.02984339
C     -2.68904016    -0.76423514    -0.03562655
N      0.56468138    -0.62375272    -1.20104050
C      1.97515565    -0.96554337    -1.03137430
C      0.94280241    -2.03108285    -1.15583281
H      1.13752248     1.67481019     0.09485309
H     -0.35367661     1.88527596    -0.84741993
H     -0.42306423     1.84234343     0.92904657
H      0.33475691    -0.53089208     0.91168805
H     -3.71702883    -1.03019846    -0.04432795
H      2.62386911    -0.71836538    -1.86650386
H      2.42265644    -0.82110141    -0.04874963
H      0.69999391    -2.59623027    -0.25760358
H      0.82126625    -2.58058108    -2.08445817
      16
Molecule       2972 -1575.58277777   CC(C#N)C1CC1
C      0.10626392     1.43660968     0.10691026
C     -0.08014116    -0.08748547    -0.02925765
C     -1.50907083    -0.43277119    -0.03524531
N     -2.63441736    -0.69613225    -0.04980332
C      0.60809017    -0.64482218    -1.26891934
C      2.07500212    -0.98667183    -1.20996483
C      1.04427063    -2.08404861    -1.31935013
H      1.17317280     1.67048615     0.14877654
H     -0.32802703     1.95659032    -0.75154971
H     -0.37364271     1.81447701     1.01301877
H      0.35799258    -0.57373015     0.85258050
H      0.24389195    -0.21478530    -2.19764708
H      2.68871807    -0.76276842    -2.07498163
H      2.58722447    -0.86682915    -0.26050735
H      0.86419353    -2.69934312    -0.44401192
H      0.94919838    -2.61427389    -2.25975188
      15
Molecule       2973 -1450.15304756   CC(C#N)C1CN1
C     -0.11638439     1.54622237     0.18955290
C      0.01799939     0.02028673    -0.00268527
C      0.80659041    -0.56470371     1.08636271
N      1.40393831    -1.02539980     1.96249132
C     -1.35090693    -0.65150530    -0.12152299
C     -1.57936166    -2.07292845     0.22611372
N     -2.15236138    -0.99482274     1.05692380
H      0.86464467     2.02421848     0.23948610
H     -0.66891360     1.97217997    -0.65228206
H     -0.66143842     1.77363975     1.10918900
H      0.56745084    -0.16692404    -0.93512676
H     -1.93710605    -0.21842709    -0.93037191
H     -2.30399064    -2.65571201    -0.33469920
H     -0.74448439    -2.64063717     0.62720456
H     -1.59550822    -0.89368279     1.90421964
      14
Molecule       2974 -1386.19037987   CC(C#N)C1CO1
C     -0.16317144     1.52286084     0.22516378
C      0.04036345     0.01280219    -0.01933533
C      0.82171119    -0.58944926     1.06529055
N      1.44893518    -1.06247744     1.91260972
C     -1.30284721    -0.68562362    -0.20930348
C     -1.63171575    -2.00888953     0.33004623
O     -2.12636628    -0.80930739     0.94093210
H      0.79525776     2.03347291     0.34057590
H     -0.69381899     1.96533407    -0.62269490
H     -0.75713159     1.67904160     1.12839546
H      0.61622954    -0.12473475    -0.94443354
H     -1.82593585    -0.34694359    -1.10579315
H     -2.38118287    -2.61752206    -0.17272865
H     -0.89181464    -2.55154739     0.91373789
      15
Molecule       2975 -1445.23964842   CC(C#N)N1CC1
C      0.08764742     1.43810527     0.05718810
C     -0.08904878    -0.08527368     0.00072757
C     -1.51691952    -0.44620546    -0.02798446
N     -2.63711230    -0.72787313    -0.02789602
N      0.56208524    -0.62431163    -1.19401692
C      1.97389350    -0.97172935    -1.03532305
C      0.93857224    -2.03526075    -1.14490993
H      1.15261802     1.67775278     0.11560811
H     -0.32618499     1.89689499    -0.84312829
H     -0.41477122     1.85361097     0.93385897
H      0.32747545    -0.52836652     0.92465516
H      2.61233710    -0.72788012    -1.87865522
H      2.43078768    -0.82229730    -0.05809625
H      0.70218778    -2.59599968    -0.24247720
H      0.80283616    -2.58466840    -2.07086225
      15
Molecule       2976 -1450.58791162   NC(C#N)C1CC1
N      0.11368924     1.35831895     0.17881155
C     -0.06391717    -0.08493004    -0.02113153
C     -1.50070767    -0.40172356     0.06680504
N     -2.62613382    -0.65991149     0.10061181
C      0.51842012    -0.65410221    -1.31036146
C      1.98859099    -0.98708793    -1.36201725
C      0.96092492    -2.09146813    -1.37705159
H      1.10294993     1.57327349     0.08665725
H     -0.36169302     1.86586969    -0.56275074
H      0.42319894    -0.59080839     0.82390833
H      0.07543012    -0.23530770    -2.20988233
H      2.53157676    -0.77028864    -2.27482111
H      2.57359449    -0.85463012    -0.45674094
H      0.85440072    -2.69649953    -0.48260580
H      0.79488568    -2.63444405    -2.30003332
      14
Molecule       2977 -1324.14412611   NC(C#N)C1CN1
N     -0.24392042     1.61671512    -0.00461965
C      0.04334914     0.18043199    -0.06311913
C     -1.20604743    -0.56538172     0.17153140
N     -2.18145091    -1.16333917     0.32961595
C      0.70991724    -0.29874657    -1.35115669
C      2.19229865    -0.29820429    -1.43166144
N      1.44366644    -1.56558675    -1.39844362
H      0.61076035     2.12802166    -0.20654781
H     -0.91334955     1.86482240    -0.72789612
H      0.71616627    -0.05602597     0.77388784
H      0.12909010    -0.09114013    -2.24820116
H      2.68836057    -0.08279637    -2.37329250
H      2.74919906     0.00497949    -0.54732549
H      1.49249485    -1.98623459    -0.47273132
      13
Molecule       2978 -1262.88916178   NC(C#N)C1CO1
N      0.25431869     1.46860086     0.07554110
C     -0.05346275     0.04089644    -0.00273526
C      0.47790749    -0.61544924    -1.21779405
N      0.88345460    -1.08761370    -2.19197847
C      0.45163375    -0.62494134     1.26876823
C      1.04940493    -1.96218523     1.31110239
O      1.86278699    -0.78310008     1.36585957
H      1.26324672     1.58781107     0.11183936
H     -0.07328501     1.94863022    -0.75679013
H     -1.14537860    -0.06902164    -0.02710787
H     -0.02509869    -0.22171449     2.16174817
H      0.99784620    -2.53362053     2.23587723
H      1.14146225    -2.54438052     0.39724349
      15
Molecule       2979 -1468.72230777   OC(C#C)C1CC1
O     -0.34996315     1.33111372     0.05280093
C     -0.05767824    -0.06415417     0.01699529
C      0.75422335    -0.41031097    -1.15433631
C      1.44601644    -0.66814290    -2.10323716
C      0.59783063    -0.55892482     1.30641677
C      1.56228313     0.30969735     2.06698963
C      0.18758277     0.02945432     2.62744068
H      0.44403713     1.80016317    -0.22453562
H     -1.03622921    -0.55302039    -0.07780033
H      2.04498154    -0.90340351    -2.94827944
H      0.81493383    -1.62278821     1.28464444
H      2.42383656    -0.16203059     2.52540333
H      1.74650033     1.31348705     1.70007350
H     -0.52450226     0.84613706     2.60207768
H      0.09629447    -0.63446458     3.47972596
      14
Molecule       2980 -1344.49614071   OC(C#C)C1CN1
O     -0.79291565     0.85467665     0.12883808
C     -0.17199031    -0.40862512    -0.10498187
C      0.87177638    -0.32550246    -1.12657301
C      1.74933811    -0.22798300    -1.94228705
C      0.37316712    -1.02139035     1.18830531
C      0.96189967    -0.16212570     2.23836987
N     -0.35607446    -0.79861836     2.43699733
H     -0.11833925     1.53537360     0.03440867
H     -0.97895658    -1.05810441    -0.46960729
H      2.51667711    -0.15132808    -2.67301247
H      0.75331677    -2.03185260     1.05598626
H      1.76103445    -0.54270022     2.86720991
H      0.98865137     0.91066372     2.06823319
H     -1.07244210    -0.09572889     2.25798529
      13
Molecule       2981 -1278.90696849   OC(C#C)C1CO1
O      0.17010377     1.59831522    -0.04194820
C      0.09955682     0.17782178     0.05005365
C      0.62706839    -0.47371565    -1.14999313
C      1.11488336    -0.97340451    -2.12828790
C      0.81503384    -0.31330168     1.30301495
C      0.10993938    -0.37767055     2.58464561
O      0.38114624    -1.56281603     1.82819893
H      1.01011241     1.82302839    -0.45644865
H     -0.96358456    -0.06641244     0.16068101
H      1.52332609    -1.42842732    -2.99698052
H      1.89615629    -0.16603050     1.29952120
H      0.66832505    -0.27735497     3.51354677
H     -0.93750266    -0.08367260     2.63476163
      14
Molecule       2982 -1385.61244365   OC(C#N)C1CC1
O     -0.28598928     1.24756451     0.08474424
C      0.05248704    -0.12201351    -0.03937960
C      0.80130431    -0.36479776    -1.29467236
N      1.41111624    -0.52936328    -2.26233533
C      0.81710964    -0.67426850     1.14707874
C      0.06375279    -1.00772071     2.40702213
C      0.62906307    -2.11431556     1.55508727
H      0.53058254     1.75458641     0.16030624
H     -0.90700361    -0.64599512    -0.11946352
H      1.81727183    -0.26311099     1.25657391
H      0.53960409    -0.78805438     3.35570429
H     -1.01064477    -0.85765626     2.40421826
H     -0.06350208    -2.71849379     0.97837859
H      1.49717289    -2.65654043     1.91075043
      13
Molecule       2983 -1260.32955066   OC(C#N)C1CN1
O     -0.80762162     0.84958572     0.10802526
C     -0.12653294    -0.37296989    -0.11196866
C      0.95844938    -0.21772620    -1.09904076
N      1.82473484    -0.07105965    -1.84955725
C      0.41146797    -1.00323298     1.17408320
C      0.91538401    -0.15467634     2.27729874
N     -0.37190675    -0.86570886     2.39985188
H     -0.15711978     1.55462865     0.20138934
H     -0.87715719    -1.04846035    -0.54010417
H      0.84958070    -1.98624745     1.01687843
H      1.71182170    -0.52057517     2.91747386
H      0.89537417     0.92500685     2.15488120
H     -1.12426330    -0.20019642     2.22698006
      12
Molecule       2984 -1194.69331522   OC(C#N)C1CO1
O      0.16738255     1.54795340    -0.11518300
C      0.06184352     0.14868218     0.06335032
C      0.53365533    -0.58199984    -1.13089864
N      0.94583844    -1.12172870    -2.06552738
C      0.79737816    -0.32931619     1.30872043
C      0.11462778    -0.33980936     2.60447067
O      0.33728831    -1.54953078     1.87184899
H      1.07016143     1.75816938    -0.38070279
H     -1.00360539    -0.06548415     0.19605801
H      1.88188196    -0.21352906     1.27668090
H      0.69637524    -0.23252730     3.51757532
H     -0.92229595    -0.01366884     2.66665757
      17
Molecule       2985 -1632.25190290   CC(C=O)C1CC1
C      0.10010559     1.43865504     0.10848424
C     -0.04225116    -0.08959869     0.00388050
C     -1.51144561    -0.47027514    -0.01532256
O     -2.06449035    -1.15678076     0.80398318
C      0.62658680    -0.63155123    -1.25116279
C      2.08876966    -1.00148671    -1.22931716
C      1.03870378    -2.07987392    -1.33146898
H      1.15569160     1.72274281     0.07388054
H     -0.40717490     1.93867672    -0.72461696
H     -0.32946703     1.81698295     1.04088993
H      0.39734314    -0.56870820     0.88579984
H     -2.07272625    -0.05356461    -0.88735337
H      0.26289648    -0.18517669    -2.17419697
H      2.68882129    -0.77930556    -2.10475794
H      2.62185935    -0.90179287    -0.28929676
H      0.86399397    -2.70047943    -0.45887346
H      0.92037941    -2.59876604    -2.27598719
      16
Molecule       2986 -1504.81790744   CC(C=O)C1CN1
C     -0.10753161     1.58918401     0.10318426
C      0.02309050     0.06771893    -0.05120136
C      0.90387653    -0.50791982     1.05176505
O      1.44639630    -1.58273115     1.00375268
C     -1.34995832    -0.60747407    -0.08064301
C     -1.53480019    -2.06205965     0.12215379
N     -2.02634214    -1.10367570     1.13278442
H      0.87244561     2.07705114     0.09377537
H     -0.69969438     2.01123731    -0.71327317
H     -0.60626842     1.84783122     1.04355018
H      0.52252379    -0.16914902    -0.99980222
H      1.01985819     0.14436452     1.94929878
H     -2.03642983    -0.10373676    -0.75985533
H     -2.31409601    -2.58671128    -0.42326231
H     -0.65383331    -2.65287855     0.35358053
H     -1.39262624    -1.09637346     1.92927898
      15
Molecule       2987 -1443.12870656   CC(C=O)C1CO1
C      0.11519271     1.54269689     0.01402972
C     -0.03139562     0.01500891     0.00605815
C      0.62569047    -0.58638491    -1.23446649
O      0.27069963    -1.61172646    -1.75581791
C      0.58546424    -0.60261348     1.25484230
C      0.98032066    -2.01132886     1.34641513
O      1.96385845    -0.98196047     1.16928106
H      1.17111197     1.83164711     0.04247257
H     -0.33584002     1.98999747    -0.87711519
H     -0.37501865     1.97590318     0.89064597
H     -1.09064254    -0.26818037    -0.02208887
H      1.48177573    -0.00189969    -1.63752110
H      0.32476877    -0.08754928     2.18167434
H      0.99273464    -2.49798370     2.32012380
H      0.83210277    -2.66513452     0.49013128
      16
Molecule       2988 -1503.87162316   CC(C=O)N1CC1
C      0.03612909     1.35618933    -0.14928110
C      0.07072919    -0.16977977     0.01804527
C      0.79860593    -0.50303537     1.31386307
O      1.97590853    -0.73891042     1.38985550
N     -1.28899298    -0.69237154     0.10760251
C     -1.96954753    -0.95212155    -1.15656503
C     -1.48585073    -2.07892714    -0.31308841
H      1.05122865     1.75661889    -0.21193198
H     -0.50174353     1.62078659    -1.06436301
H     -0.48023086     1.82385302     0.69447337
H      0.64698260    -0.61605441    -0.81028856
H      0.13960241    -0.48351764     2.21116095
H     -3.02486101    -0.69709734    -1.18656366
H     -1.42652162    -0.75447688    -2.07954528
H     -0.61947011    -2.63210856    -0.67172493
H     -2.18133729    -2.65843188     0.28644499
      16
Molecule       2989 -1524.15021916   CN(C=O)C1CC1
C     -0.39973812     1.23725754     0.01167556
N      0.10079006    -0.12601266     0.09676217
C      0.65061243    -0.57036200     1.26820775
O      0.68010478     0.04894817     2.31114960
C      0.23304881    -0.86978828    -1.12038260
C     -0.13228876    -2.33133110    -1.16014487
C     -1.01006466    -1.31914307    -1.84925362
H      0.24964680     1.85707448    -0.61974876
H     -1.40761802     1.24982920    -0.41489296
H     -0.41775654     1.65027608     1.02003486
H      1.06505074    -1.58931856     1.16117187
H      1.06661273    -0.56161632    -1.75155651
H      0.48612182    -2.98734178    -1.76168507
H     -0.51536314    -2.78214559    -0.25278207
H     -1.96404546    -1.09666867    -1.38489694
H     -1.00892504    -1.27205296    -2.93196783
      15
Molecule       2990 -1448.89300855   OC(C=O)C1CC1
O     -0.35145726     1.32807253     0.08915536
C     -0.07440015    -0.04340709     0.01181092
C      0.84743072    -0.31737784    -1.16229125
O      1.25233637     0.57056417    -1.87355174
C      0.56473615    -0.57920665     1.29126678
C      1.59824504     0.24611937     2.01390739
C      0.22668742     0.05590500     2.61295375
H      0.13480489     1.73209696    -0.64759887
H     -1.00619206    -0.60946149    -0.17345443
H      1.14028485    -1.37465972    -1.32423518
H      0.70528470    -1.65702464     1.28521275
H      2.44212390    -0.26464888     2.46337275
H      1.82020648     1.22518371     1.60520341
H     -0.44042282     0.90913897     2.59086911
H      0.11990322    -0.59195688     3.47574540
      14
Molecule       2991 -1324.43215295   OC(C=O)C1CN1
O     -0.79918111     0.81689632     0.10684474
C     -0.12812226    -0.38518611    -0.15269100
C      1.05307710    -0.13299876    -1.06905129
O      1.32673399     0.97981876    -1.45077846
C      0.37547646    -1.04122656     1.13784796
C      0.97592358    -0.19672984     2.19874123
N     -0.35577291    -0.80317341     2.38078641
H     -0.29860016     1.50195393    -0.36641900
H     -0.80523378    -1.09500424    -0.65908192
H      1.66129701    -1.01493591    -1.35189113
H      0.72428537    -2.06359710     1.00600808
H      1.75856554    -0.59679660     2.83607080
H      1.02516374     0.87273880     2.01513608
H     -1.05754537    -0.08647116     2.20112129
      13
Molecule       2992 -1259.16740312   OC(C=O)C1CO1
O      0.17931000     1.63446915    -0.00943279
C      0.01789605     0.25169597     0.11786536
C      0.61540752    -0.46711669    -1.08071856
O      1.12210531     0.14691589    -1.98864080
C      0.66931261    -0.25263571     1.39860284
C     -0.12039192    -0.50222435     2.60726252
O      0.32178950    -1.58354113     1.78021315
H      0.62025444     1.76574211    -0.86507649
H     -1.04949833    -0.03144805     0.15452902
H      0.56055005    -1.57189652    -1.06883149
H      1.72430554     0.00270097     1.50151396
H      0.35576977    -0.44005499     3.58368360
H     -1.19204493    -0.30968015     2.59277728
      17
Molecule       2993 -1643.70206818   CCC(=O)C1CC1
C     -0.04005971     1.52806804     0.07692032
C      0.04987429     0.00976469    -0.04386993
C      0.72175185    -0.46493977    -1.32415277
O      1.14079411     0.31121910    -2.15913509
C      0.83877329    -1.94299196    -1.49982261
C      0.74399848    -2.48720497    -2.91848632
C      2.06627059    -2.46394085    -2.23427958
H      0.95479372     1.97990913     0.05243177
H     -0.60716775     1.95173496    -0.75578698
H     -0.52918397     1.81473919     1.01214331
H      0.60108488    -0.42713047     0.80115655
H     -0.94550143    -0.45506003    -0.00000244
H      0.43661946    -2.55747440    -0.70191229
H      0.23594457    -3.43534116    -3.05158189
H      0.56904571    -1.74624222    -3.68995819
H      2.77625058    -1.70735132    -2.54781943
H      2.49450806    -3.39560948    -1.88299620
      16
Molecule       2994 -1518.73230241   CCC(=O)C1CN1
C      0.01293955     1.59150927    -0.08712040
C     -0.04279566     0.07576099    -0.25492976
C     -1.33612164    -0.54772004     0.23602323
O     -2.27467395     0.11251128     0.63540837
C     -1.41657770    -2.04415248     0.20686023
C     -1.92157348    -2.70262328     1.45611916
N     -2.75492728    -2.64997186     0.26422268
H      0.95259059     1.98959580    -0.47953430
H     -0.81571417     2.07088681    -0.61376316
H     -0.06744272     1.87115003     0.96662809
H      0.07468018    -0.21245490    -1.30977391
H      0.78851518    -0.42077254     0.26503473
H     -0.68893081    -2.56708284    -0.40702619
H     -1.54018285    -3.68478240     1.72021188
H     -2.16212384    -2.04765494     2.28889842
H     -3.41495143    -1.87754918     0.36864289
      15
Molecule       2995 -1451.02591323   CCC(=O)C1CO1
C     -0.36208547     1.44693471    -0.57402463
C     -0.65173324    -0.04860201    -0.48104174
C     -1.00116020    -0.49866938     0.92579780
O     -0.95440133     0.23322749     1.88913478
C     -1.40080474    -1.93920398     1.11916589
C     -2.51473281    -2.53757781     0.35428366
O     -1.16530289    -2.85665565     0.04950707
H     -0.08220166     1.72262467    -1.59434640
H     -1.23694932     2.03565387    -0.28495026
H      0.45241560     1.72771085     0.09810054
H     -1.45871267    -0.34569582    -1.16315319
H      0.20934552    -0.64902418    -0.80401193
H     -1.20666010    -2.31691913     2.12195318
H     -3.09710924    -3.33126146     0.81885744
H     -3.04082690    -1.94416712    -0.39136975
      16
Molecule       2996 -1522.18360449   CCC(=O)N1CC1
C     -0.00583585     1.45713843     0.23743553
C     -0.07616661    -0.02522456    -0.12089040
C     -1.49573033    -0.57296963    -0.09610480
O     -2.46642454     0.08474241     0.20550830
N     -1.60437637    -1.89517329    -0.54165836
C     -1.07958876    -3.05213300     0.16424694
C     -2.55521937    -2.82124337     0.02440012
H      1.02903028     1.81014203     0.21335431
H     -0.59304541     2.05531189    -0.46369361
H     -0.41154507     1.63780909     1.23590955
H      0.33988824    -0.21825773    -1.11694374
H      0.53435779    -0.62436291     0.56776211
H     -0.57827976    -3.79910749    -0.44530838
H     -0.64074383    -2.89315902     1.14689530
H     -3.10503121    -2.48624550     0.89972543
H     -3.12774437    -3.40901424    -0.68712486
      16
Molecule       2997 -1534.76767938   CNC(=O)C1CC1
C      0.03001666     1.45189731     0.09248259
N      0.04791633     0.00706155    -0.01347143
C      0.37960336    -0.64262704    -1.16821122
O      0.68442570    -0.05684678    -2.19648692
C      0.34200644    -2.13647716    -1.08190919
C     -0.07845793    -2.88429288    -2.33322438
C      1.35623022    -2.89618925    -1.91614197
H      0.31746518     1.84955319    -0.88146647
H     -0.96868600     1.82296243     0.34984522
H      0.74005519     1.80768146     0.84787762
H     -0.19151046    -0.54112953     0.79527624
H      0.06051919    -2.56883203    -0.12675735
H     -0.67122545    -3.78219453    -2.20148752
H     -0.34296859    -2.26493035    -3.18194784
H      2.04344736    -2.28402949    -2.48792838
H      1.77277022    -3.80244848    -1.49175702
      15
Molecule       2998 -1410.29803865   CNC(=O)C1CN1
C     -0.05305388     1.50685750    -0.23957617
N     -0.08129540     0.05779163    -0.28670565
C     -1.05803398    -0.67951387     0.30634964
O     -2.00347571    -0.19186655     0.91019762
C     -0.90796522    -2.16837578     0.16899827
C     -1.19260053    -2.97621309     1.39206389
N     -2.14047862    -2.95934483     0.28133014
H      0.83754695     1.87267641     0.28358009
H     -0.06952633     1.93664016    -1.24700355
H     -0.94224284     1.83100381     0.30184395
H      0.66168458    -0.42651906    -0.76275028
H     -0.18744058    -2.53532714    -0.55821484
H     -0.66387839    -3.91329584     1.54086362
H     -1.44229115    -2.42173532     2.29170734
H     -2.88327978    -2.29704949     0.51015302
      14
Molecule       2999 -1344.68878612   CNC(=O)C1CO1
C     -0.04872072     1.43840150     0.18543739
N     -0.40549881     0.08660789     0.56258456
C     -1.09298256    -0.74640941    -0.25932860
O     -1.46266829    -0.48048187    -1.38946917
C     -1.36267774    -2.10778400     0.34030977
C     -0.25033277    -2.99755142     0.71302795
O     -1.00703435    -2.31208014     1.71225916
H      1.03089599     1.60204955     0.27206034
H     -0.35021683     1.57858814    -0.85360077
H     -0.56491062     2.17800131     0.80793890
H     -0.25096681    -0.24064015     1.50439375
H     -2.30502640    -2.54795758     0.02333190
H     -0.39392811    -4.07556354     0.67756528
H      0.77290693    -2.65090084     0.58230660
      15
Molecule       3000 -1410.54590489   CNC(=O)N1CC1
C     -0.05293034     1.39232121     0.06500018
N      0.33318233     0.00385669    -0.06995934
C      0.69827346    -0.76086686     0.99586367
O      0.69403024    -0.38478017     2.15195754
N      1.11795687    -2.05895047     0.57533687
C      0.09223936    -3.11486023     0.52841893
C      1.12854513    -3.09602311     1.59488933
H      0.71022757     2.07013658    -0.33670741
H     -0.99978693     1.58936883    -0.44921291
H     -0.17373876     1.59656575     1.12940622
H      0.51099687    -0.37768063    -0.98415743
H     -0.92063494    -2.83994917     0.81205409
H      0.16630067    -3.80055686    -0.31081387
H      1.97134961    -3.77850626     1.54461889
H      0.82316930    -2.79080644     2.59077937
      15
Molecule       3001 -1468.83463196   COC(=O)C1CC1
C     -0.19292226     1.36894790     0.10987009
O     -0.12788434    -0.06158317     0.13642790
C      0.80051135    -0.57862283     0.96895024
O      1.53506270     0.09582269     1.65232230
C      0.79040330    -2.06173497     0.92597699
C      2.12331036    -2.76680603     1.11383861
C      1.11972871    -2.79193205     2.21726713
H      0.76111739     1.79360900    -0.21290322
H     -0.98113213     1.61729946    -0.60113056
H     -0.43299418     1.76370453     1.10044614
H      0.06482399    -2.50404783     0.25599117
H      2.28857052    -3.66632962     0.53245045
H      2.98654582    -2.12366344     1.23721137
H      1.30978831    -2.16565050     3.08079319
H      0.57715941    -3.70917496     2.41411750
      14
Molecule       3002 -1343.33273816   COC(=O)C1CN1
C      0.23690006     1.43114864     0.09499138
O      0.27240712    -0.00294476     0.10972771
C      0.35172114    -0.58867793    -1.09591267
O      0.40457369     0.01367463    -2.14380283
C      0.37198624    -2.07456753    -0.98119035
C     -0.48492498    -2.82245430    -1.95324672
N      0.96483754    -2.81740506    -2.10368641
H      1.13624985     1.83232533    -0.37837931
H     -0.63853680     1.78835092    -0.45297082
H      0.18486833     1.73645256     1.13980161
H      0.55147343    -2.47667001     0.00916152
H     -0.91965160    -3.76759029    -1.64198772
H     -1.08184104    -2.22885342    -2.63931279
H      1.21568381    -2.13308741    -2.81738896
      13
Molecule       3003 -1274.78987886   COC(=O)C1CO1
C     -0.25328400     1.33186289    -0.23718927
O     -0.36987382    -0.02501393    -0.68632297
C      0.77542049    -0.59235332    -1.09357902
O      1.85080249    -0.04670886    -1.09330390
C      0.58044833    -2.01346978    -1.53611309
C     -0.32921020    -2.92308458    -0.81201609
O     -0.68371225    -2.38643794    -2.07652869
H      0.41631104     1.39619899     0.62423990
H      0.13871390     1.96656510    -1.03548679
H     -1.26191639     1.63997437     0.03675573
H      1.45367209    -2.41762387    -2.04210830
H     -0.09776900    -3.98687075    -0.79426372
H     -0.89522578    -2.53897104     0.03345023
      14
Molecule       3004 -1343.32458054   COC(=O)N1CC1
C      0.03139214     1.23732992     0.15177067
O     -0.03479169    -0.15071813    -0.19069053
C     -1.27143311    -0.68709249    -0.12839525
O     -2.26414787    -0.09064477     0.21022535
N     -1.24159349    -2.00105110    -0.57866379
C     -0.45583746    -3.04344891     0.05783290
C     -1.95364803    -3.04739866     0.12127637
H      1.08238052     1.51313909     0.06208048
H     -0.57859064     1.83372161    -0.53154121
H     -0.32177939     1.40399497     1.17267999
H      0.06726379    -3.71590662    -0.61568125
H      0.08782046    -2.78330211     0.96183342
H     -2.42504995    -2.78216034     1.06356559
H     -2.52278734    -3.72740313    -0.50538571
      15
Molecule       3005 -1450.31682753   OCC(=O)C1CC1
O      0.00935486     1.40144127     0.00249047
C     -0.03741742     0.00095534    -0.01730964
C     -1.48341453    -0.47719129     0.05081563
O     -2.41937802     0.28597490     0.11145750
C     -1.65261257    -1.95988174     0.03689311
C     -2.81480944    -2.53363384     0.83435125
C     -2.89215732    -2.51071049    -0.65302923
H      0.93129185     1.66972794    -0.04757635
H      0.40725965    -0.43093369    -0.93208810
H      0.49946733    -0.45886118     0.83215344
H     -0.74495849    -2.55192456    -0.01941390
H     -2.64993684    -3.47867488     1.33874695
H     -3.41041331    -1.80779665     1.37595402
H     -3.53948860    -1.76942200    -1.10732311
H     -2.78214071    -3.43949084    -1.20071414
      14
Molecule       3006 -1331.08500834   OCC(=O)C1CN1
O      0.10300040     1.42027702    -0.20634107
C      0.05363319     0.03438935    -0.35016314
C     -1.23212048    -0.54109416     0.21602860
O     -2.07997104     0.20865190     0.66704229
C     -1.41657976    -2.01646726     0.19295915
C     -1.93208760    -2.64246576     1.45675109
N     -2.79136265    -2.53469524     0.28971486
H     -0.74888294     1.66500912     0.18900827
H      0.11627861    -0.26830653    -1.41040546
H      0.90407538    -0.45295226     0.15560819
H     -0.74331753    -2.58468938    -0.44221047
H     -1.60250291    -3.64659307     1.70655789
H     -2.10406203    -1.97577842     2.29694821
H     -3.40549854    -1.72824661     0.40876528
      13
Molecule       3007 -1263.35853886   OCC(=O)C1CO1
O     -0.39616853     1.30707491    -0.68923655
C     -0.69466334    -0.05551363    -0.63470909
C     -0.89611328    -0.50780200     0.80273402
O     -0.69249023     0.26281297     1.71770029
C     -1.31737341    -1.92032882     1.06213032
C     -2.55339820    -2.45924941     0.45392310
O     -1.27569425    -2.82274152    -0.04477225
H     -0.30495659     1.58698838     0.23558384
H     -1.59249094    -0.28650193    -1.22778805
H      0.11148829    -0.67546731    -1.06189214
H     -0.99490726    -2.32081921     2.02157319
H     -3.09404867    -3.23800448     0.98860564
H     -3.15501267    -1.82889878    -0.19808872
      14
Molecule       3008 -1334.86512538   OCC(=O)N1CC1
O      0.09941571     1.30305836     0.20389253
C      0.05358699    -0.05009395    -0.14023532
C     -1.38895488    -0.54594347    -0.16199459
O     -2.30613662     0.21681458     0.07097210
N     -1.57123433    -1.85930477    -0.55013119
C     -1.10699696    -3.03346683     0.16900854
C     -2.56992927    -2.73279492     0.01881698
H     -0.83031121     1.56834739     0.29351639
H      0.49505509    -0.23387597    -1.13218665
H      0.62954528    -0.65810549     0.57568167
H     -0.64308475    -3.80818811    -0.43450031
H     -0.66195246    -2.88399865     1.14974681
H     -3.10798780    -2.36436588     0.88768140
H     -3.16432766    -3.29776572    -0.69270722
      19
Molecule       3009 -1751.59604628   CC(CO)C1CC1
C      0.02349624     1.42247173    -0.18206399
C      0.03587913    -0.08806089     0.08746249
C      0.77732563    -0.41618768     1.38513989
O      2.12044295     0.03283496     1.26317748
C     -1.36717286    -0.66445220     0.11949543
C     -2.07186498    -1.03128741    -1.16119974
C     -1.61670593    -2.11467648    -0.21395997
H      1.03999723     1.82183256    -0.18588445
H     -0.44647445     1.64349309    -1.14510399
H     -0.54387051     1.95038720     0.59439516
H      0.58889499    -0.58087330    -0.72473282
H      0.26920572     0.07714614     2.23137926
H      0.73676396    -1.50152468     1.56496127
H      2.57085204    -0.13515062     2.09554230
H     -2.00077630    -0.24381228     0.89843066
H     -3.13433674    -0.83153830    -1.24587144
H     -1.52325183    -0.91080760    -2.08999759
H     -0.76491911    -2.71810585    -0.51179072
H     -2.36761129    -2.65758094     0.34954496
      17
Molecule       3010 -1563.88913882   CC(CO)C1CO1
C      0.12251311     1.70066474    -0.13961459
C      0.02405239     0.18056678     0.04509952
C      0.60597535    -0.57669154    -1.15115291
O     -0.13073590    -0.20951826    -2.30818265
C      0.71901077    -0.25640047     1.31555121
C     -0.00121683    -0.45447782     2.57852809
O      0.42770981    -1.57201998     1.79782279
H      1.16973922     2.02471952    -0.17388113
H     -0.35018675     1.99763614    -1.07768602
H     -0.36564140     2.23213838     0.68312636
H     -1.03219906    -0.10567026     0.12303699
H      1.67445998    -0.32308538    -1.26238836
H      0.53772841    -1.65698118    -0.95782221
H      0.21847499    -0.70181813    -3.05628766
H      1.77819304     0.00680646     1.37809725
H      0.51473582    -0.32142660     3.52845977
H     -1.07834304    -0.29370959     2.60944632
      18
Molecule       3011 -1626.50391616   CC(CO)N1CC1
C      0.03078050     1.44848762    -0.23561793
C      0.12125883    -0.04780614     0.06430210
C      0.79473672    -0.32320283     1.41667881
O      0.04917183     0.22009978     2.48759684
N     -1.22988547    -0.61863655     0.14719674
C     -1.91728229    -0.90171540    -1.10519302
C     -1.38999386    -2.01102393    -0.26355306
H      1.03227187     1.87383819    -0.35199913
H     -0.52647751     1.63289450    -1.15874259
H     -0.46926163     1.96663127     0.58581672
H      0.71149319    -0.54531019    -0.72753879
H      0.92935245    -1.41151361     1.53518916
H      1.78824698     0.13721534     1.44408469
H     -0.87035877    -0.00870663     2.29480378
H     -2.98035063    -0.67967951    -1.12805700
H     -1.38793696    -0.69066095    -2.03297315
H     -0.50998615    -2.53762944    -0.62939052
H     -2.06132047    -2.61310175     0.34172394
      21
Molecule       3012 -1939.73342524   CCC(C)C1CC1
C     -0.16274023     1.52127880    -0.04476396
C     -0.03167817    -0.00228884    -0.13765262
C      0.89657130    -0.50555173    -1.26030530
C      2.35627073    -0.07190858    -1.05759884
C      0.80248707    -2.01632078    -1.39318104
C     -0.31727873    -2.65376816    -2.17527194
C      1.09616353    -2.69331766    -2.70720629
H      0.78827555     2.00205636     0.20428030
H     -0.51016833     1.94626827    -0.99361725
H     -0.88427001     1.80539641     0.72790283
H      0.32614525    -0.39909796     0.82283226
H     -1.02587789    -0.43877814    -0.29307802
H      0.54121322    -0.07082508    -2.20737080
H      2.99083393    -0.45653089    -1.86198802
H      2.46200080     1.01668572    -1.03980764
H      2.74942601    -0.46020902    -0.11007340
H      1.12306535    -2.55621607    -0.50375462
H     -0.75574245    -3.57402838    -1.80502900
H     -1.02377889    -1.99665503    -2.67302765
H      1.33125046    -2.06179080    -3.55840696
H      1.62411228    -3.64065366    -2.70109746
      19
Molecule       3013 -1751.09215618   CCC(C)C1CO1
C      0.15901351     1.47963781    -0.05662170
C     -0.06686679    -0.03490656    -0.07137062
C     -1.54378944    -0.47200560     0.04872872
C     -2.38117790    -0.05353481    -1.16599471
C     -1.58649363    -1.96949952     0.30785073
C     -2.63503249    -2.88638643    -0.15700893
O     -1.36123253    -2.84238674    -0.80532822
H      1.22830322     1.71233846    -0.07571953
H     -0.29646210     1.97418461    -0.91984830
H     -0.26279817     1.93412857     0.84730199
H      0.35258326    -0.46858843    -0.98782849
H      0.49512543    -0.48223965     0.75881439
H     -1.96074572     0.00821199     0.94727896
H     -2.07385515    -0.61688212    -2.05239562
H     -3.44787658    -0.23113197    -1.00045057
H     -2.26147997     1.01139364    -1.37874123
H     -1.03920732    -2.27315946     1.20400420
H     -2.83971511    -3.79547477     0.40774178
H     -3.46923745    -2.51498780    -0.74768943
      20
Molecule       3014 -1812.09799925   CCC(C)N1CC1
C     -0.07817834     1.57665632    -0.01815316
C     -0.05344984     0.04598092     0.00206679
C     -1.42977234    -0.63745010     0.00437799
C     -1.27740542    -2.15884855    -0.06586883
N     -2.16712261    -0.29127796     1.22414471
C     -3.05049060     0.86927462     1.17306518
C     -3.60956172    -0.50817906     1.19774003
H      0.93793362     1.97742707    -0.09033660
H     -0.64369199     1.95711816    -0.87669080
H     -0.53012883     1.98403916     0.88990084
H      0.49711798    -0.31734947    -0.87477373
H      0.49858635    -0.30102986     0.88412583
H     -1.98903995    -0.29973811    -0.89110637
H     -2.25252850    -2.65459978    -0.08385026
H     -0.73142679    -2.45188698    -0.96773753
H     -0.72807848    -2.52646816     0.80677435
H     -3.06868242     1.49346195     2.06230329
H     -3.12552394     1.41424367     0.23362144
H     -4.05701098    -0.87375310     0.27398693
H     -4.04685400    -0.91580788     2.10484741
      19
Molecule       3015 -1754.36336304   CCC(O)C1CC1
C     -0.06400991     1.53962424    -0.00685985
C     -0.05996061     0.01306237    -0.10963129
C      0.83183398    -0.51502877    -1.24227276
O      2.18009163    -0.06415218    -1.09701133
C      0.75422749    -2.02157310    -1.37185112
C     -0.27150221    -2.65777509    -2.27814955
C      1.19028493    -2.69098864    -2.64706806
H      0.95466022     1.91808834     0.11012360
H     -0.48402915     1.99306964    -0.91174191
H     -0.66124991     1.87995473     0.84446083
H      0.28783440    -0.42506813     0.83775200
H     -1.07860197    -0.36387595    -0.26300415
H      0.50216035    -0.06767301    -2.18994188
H      2.55010241    -0.50373183    -0.32339752
H      0.96803132    -2.55624021    -0.44705777
H     -0.74655736    -3.57703880    -1.95408708
H     -0.92315658    -1.99988821    -2.84455680
H      1.52770311    -2.05019109    -3.45480715
H      1.71742256    -3.63627813    -2.58129775
      18
Molecule       3016 -1629.49525380   CCC(O)C1CN1
C     -0.15214646     1.53434787    -0.19249413
C     -0.11414986     0.00669658    -0.26791819
C      1.15590576    -0.53163291    -0.93987453
O      2.33866275    -0.08965143    -0.27114705
C      1.12838107    -2.04039017    -1.07010921
C      0.79104984    -2.67811536    -2.36817843
N      2.16650764    -2.72621959    -1.84916377
H      0.73503653     1.91436682     0.32028998
H     -0.17202486     1.97723106    -1.19449311
H     -1.03954944     1.88289339     0.34396602
H     -0.17883939    -0.41996724     0.74352734
H     -0.98607884    -0.37262707    -0.81540400
H      1.24158956    -0.09569553    -1.94489053
H      2.37810950    -0.53689606     0.58196358
H      0.85774531    -2.56728735    -0.15378562
H      0.27465582    -3.63360786    -2.39099921
H      0.56834339    -2.02570852    -3.20944999
H      2.74747406    -2.03226862    -2.31520284
      17
Molecule       3017 -1568.77555505   CCC(O)C1CO1
C      0.04157588     1.50156341     0.15119691
C      0.02263640    -0.01819365    -0.01963425
C      0.67948390    -0.47705493    -1.33132670
O      2.02121944    -0.03120178    -1.43528137
C      0.62227060    -1.99165935    -1.47080462
C      1.58939181    -2.72628682    -2.28971763
O      1.72270823    -2.68016499    -0.85846335
H      1.06614316     1.87810647     0.09854541
H     -0.53550150     1.99456041    -0.63941030
H     -0.38807717     1.79759529     1.11271383
H      0.54689860    -0.50063371     0.81615402
H     -1.00997446    -0.39074135     0.00573331
H      0.14315336    -0.02567184    -2.17742445
H      2.53706687    -0.63737261    -0.88480910
H     -0.35044797    -2.44737173    -1.28229767
H      1.32454522    -3.70126211    -2.69401039
H      2.34522586    -2.16882436    -2.83676440
      19
Molecule       3018 -1748.07069808   COC(C)C1CC1
C      0.05556066     1.48700270    -0.08098936
O     -0.17622192     0.10608530    -0.21669493
C      0.63896594    -0.54829266    -1.18130388
C      2.05073727    -0.80903998    -0.64403077
C     -0.05273269    -1.84155071    -1.57445910
C     -0.83559772    -2.63936181    -0.56282129
C     -1.55082597    -1.92337562    -1.68416643
H      1.05451232     1.71315423     0.31969986
H     -0.05644620     2.01440815    -1.04144352
H     -0.69066557     1.87105372     0.61944935
H      0.71137899     0.09564970    -2.07580108
H      2.00274392    -1.44892587     0.24193078
H      2.65964157    -1.31232264    -1.40212839
H      2.56001039     0.12105477    -0.37511273
H      0.51662168    -2.41376326    -2.30195067
H     -0.76709809    -3.72115239    -0.59578522
H     -0.93575889    -2.21810202     0.43025751
H     -2.11292125    -1.03654487    -1.41704523
H     -1.97623455    -2.51165493    -2.48991519
      18
Molecule       3019 -1624.18338615   COC(C)C1CN1
C      0.05644647     1.51389864    -0.35028144
O     -0.24398930     0.17481411    -0.67038904
C      0.81233831    -0.54833228    -1.28861875
C      1.88784936    -0.97695177    -0.28621498
C      0.19583185    -1.75107452    -1.98326925
C     -0.97263299    -2.45272453    -1.40170530
N     -1.11520981    -1.64341650    -2.63046239
H      0.82000983     1.59731113     0.43578768
H      0.40534288     2.07249848    -1.23242499
H     -0.86649285     1.97144087     0.01448909
H      1.27460122     0.09409351    -2.05889115
H      1.44395207    -1.59070120     0.50287657
H      2.66109725    -1.56605450    -0.78972794
H      2.37826372    -0.11500645     0.17516472
H      0.92215168    -2.33176883    -2.54897902
H     -1.08817792    -3.52394484    -1.54022402
H     -1.38893844    -2.05531502    -0.48152813
H     -1.51373872    -0.74551744    -2.36034465
      17
Molecule       3020 -1559.18156278   COC(C)C1CO1
C      0.16844874     1.42765360     0.23203577
O     -0.04572820     0.04143233     0.10206401
C      0.51395901    -0.54126326    -1.06540432
C      2.03837330    -0.66609313    -1.00110626
C     -0.13598699    -1.90303647    -1.19026364
C     -1.29225458    -2.13622296    -2.05816034
O      0.02113791    -2.54936279    -2.45262218
H      1.22637342     1.68160437     0.38997808
H     -0.18955612     1.97822051    -0.65237704
H     -0.39974494     1.75875590     1.10493415
H      0.23639524     0.05411238    -1.95154601
H      2.39869647    -1.19857545    -1.88586773
H      2.52487783     0.31261879    -0.97318829
H      2.33592097    -1.22573042    -0.10840175
H      0.00366841    -2.55065440    -0.32309461
H     -1.98648535    -2.94378033    -1.83183984
H     -1.71077212    -1.30717692    -2.62712590
      17
Molecule       3021 -1567.53559634   OCC(O)C1CC1
O      0.09015031     1.38025756     0.00392756
C      0.03111436    -0.02067703     0.15223228
C     -1.40212340    -0.53125522    -0.02717708
O     -1.92637794     0.00382926    -1.25324440
C     -1.50338422    -2.03381275     0.04138014
C     -1.77536702    -2.71648046     1.36150796
C     -2.83649210    -2.69092243     0.29287906
H     -0.50055088     1.57739904    -0.73554172
H      0.68536003    -0.53328789    -0.57822999
H      0.40194608    -0.26910262     1.15248688
H     -2.03017833    -0.08221903     0.75172054
H     -1.56809802    -0.52170318    -1.97788040
H     -0.82614887    -2.55658176    -0.63270626
H     -1.26773702    -3.65196177     1.56706146
H     -1.91804214    -2.08812618     2.23450002
H     -3.69240467    -2.04082826     0.43861954
H     -3.06151077    -3.61244381    -0.23210651
      16
Molecule       3022 -1443.63824425   OCC(O)C1CN1
O     -0.05603397     1.33329034    -0.27212541
C      0.00533757    -0.07229090    -0.04038386
C     -1.44173432    -0.54400217     0.10990803
O     -2.19130594    -0.13641818    -1.02199837
C     -1.52044950    -2.05187292     0.23441642
C     -2.74240144    -2.78026647    -0.17337944
N     -1.50797737    -2.88210098    -0.97942405
H      0.79275343     1.62892756    -0.61207008
H      0.47134650    -0.59497497    -0.88748640
H      0.57705654    -0.30454876     0.86980786
H     -1.85433635    -0.08456778     1.02440279
H     -1.88007439     0.75434998    -1.22819111
H     -0.92550432    -2.45209209     1.05388749
H     -3.02813228    -3.69006512     0.34685865
H     -3.56343956    -2.19436720    -0.57379867
H     -1.61267081    -2.25309345    -1.77451425
      15
Molecule       3023 -1381.37926477   OCC(O)C1CO1
O      0.16104831     1.33413235    -0.15126889
C      0.07963028    -0.06140346     0.02684908
C     -1.38482441    -0.50822804     0.12736223
O     -2.10442969    -0.00847792    -0.99318581
C     -1.51080729    -2.01827615     0.21165194
C     -2.73117389    -2.71214061    -0.20752464
O     -1.57712519    -2.67211807    -1.06498346
H     -0.51209723     1.54550190    -0.81145904
H      0.56312575    -0.60931423    -0.80110198
H      0.61931413    -0.30879739     0.94826225
H     -1.83498370    -0.04538078     1.01406056
H     -1.93920924    -0.64311922    -1.70686512
H     -0.85612181    -2.50812218     0.93303867
H     -2.96190216    -3.69236467     0.20405426
H     -3.57909867    -2.12637846    -0.55333018
      13
Molecule       3024 -1387.20569019   C#CC#CC1CC1
C      0.03367033    -3.76421781    -0.03162498
C      0.02869666    -2.55605650    -0.01762229
C      0.02229183    -1.19668405    -0.00231019
C      0.02420535     0.01528973     0.01674402
C      0.01344592     1.44304242     0.03056745
C      0.49280959     2.20114068     1.26273195
C      1.32483545     2.21946148     0.01810923
H      0.03862749    -4.82553447    -0.04358453
H     -0.80976668     1.89795313    -0.51305794
H     -0.06002890     3.09334986     1.53356004
H      0.83825096     1.60717604     2.10011886
H      2.23867054     1.63801554     0.00524584
H      1.35153354     3.12442910    -0.57799127
      12
Molecule       3025 -1260.88615155   C#CC#CC1CN1
C      0.05087638    -3.75510318    -0.03785632
C      0.03486385    -2.54746910    -0.01533178
C      0.01741651    -1.18857501     0.00899729
C      0.00490488     0.02309836     0.04007470
C     -0.00851467     1.45346187     0.04502290
C      0.51024220     2.19647043     1.23727069
N      1.26846594     2.21083865    -0.01383903
H      0.06341325    -4.81656459    -0.05668195
H     -0.80409980     1.91234130    -0.53663113
H      0.04569337     3.14104484     1.50479101
H      0.87528926     1.60543983     2.07172134
H      2.04380261     1.55437971     0.04445752
      11
Molecule       3026 -1194.87529296   C#CC#CC1CO1
C      0.04294496    -3.76110253    -0.05528944
C      0.03804964    -2.55398298    -0.02311695
C      0.03163275    -1.19506513     0.01232279
C      0.03103236     0.01493240     0.05272522
C     -0.00662610     1.44854554     0.07212262
C      0.51922092     2.22262953     1.21711048
O      1.24834423     2.14608243     0.00117970
H      0.04839746    -4.82257268    -0.08344877
H     -0.79749572     1.90151062    -0.52492372
H      0.07372836     3.19024786     1.44409797
H      0.95055546     1.68665519     2.06003531
      12
Molecule       3027 -1300.89866534   N#CC#CC1CC1
N      0.03446282    -3.71733289    -0.03020925
C      0.02654092    -2.55490687    -0.01870338
C      0.01863821    -1.19155110    -0.00427131
C      0.01677429     0.01878751     0.01200817
C      0.00892637     1.44362837     0.02755215
C      0.49571639     2.19439438     1.26310860
C      1.32648984     2.21251804     0.02060178
H     -0.81404822     1.89745453    -0.51608417
H     -0.05849610     3.08489301     1.53563170
H      0.83668825     1.59536254     2.09863580
H      2.23689497     1.62590943     0.00448523
H      1.35447260     3.11571687    -0.57760963
      11
Molecule       3028 -1173.52177324   N#CC#CC1CN1
N      0.06834811    -3.70787976    -0.03631546
C      0.04626065    -2.54604199    -0.01947713
C      0.02269694    -1.18250845     0.00299597
C      0.00339536     0.02713414     0.03292920
C     -0.01159905     1.45610366     0.04027193
C      0.51101722     2.18901235     1.23956409
N      1.26529278     2.21017174    -0.01053866
H     -0.80987732     1.91153435    -0.53954470
H      0.04127730     3.12951814     1.51094815
H      0.87455776     1.59218610     2.07048215
H      2.04579507     1.55900050     0.03755616
      10
Molecule       3029 -1106.83006687   N#CC#CC1CO1
N      0.03459518    -3.71595897    -0.05884397
C      0.03124774    -2.55462583    -0.03089556
C      0.02428956    -1.19028329     0.00397396
C      0.02008356     0.01734168     0.04359541
C     -0.01153323     1.45238400     0.06767677
C      0.52248947     2.21005736     1.22088694
O      1.24847614     2.13174950     0.00342720
H     -0.80249663     1.90714604    -0.52695567
H      0.08337941     3.17916845     1.45127015
H      0.94791390     1.66382081     2.05981182
      17
Molecule       3030 -1656.86282427   C#CCCC1CC1
C     -0.02404133    -1.19464981     0.01425392
C     -0.00090175     0.00452762     0.09647840
C      0.06473979     1.45780610     0.18502974
C      1.43582411     2.02818895    -0.24052315
C      1.48572501     3.53695461    -0.14577412
C      1.79898241     4.20829174     1.16978353
C      2.80053698     4.24832293     0.04106030
H     -0.05868491    -2.25343353    -0.05451538
H     -0.72157746     1.89799824    -0.44241297
H     -0.15530634     1.77601937     1.21200279
H      2.21531449     1.59066637     0.39425234
H      1.65292316     1.70363611    -1.26512371
H      0.75825505     4.04815190    -0.77272253
H      1.27377925     5.12152384     1.42659814
H      2.02405394     3.57269849     2.02053673
H      3.69449374     3.64052076     0.13618196
H      2.95761860     5.18851348    -0.47583829
      15
Molecule       3031 -1468.98397921   C#CCCC1CO1
C     -0.03613588    -1.17629204    -0.08677183
C      0.00367482     0.02462282    -0.11843391
C      0.08714724     1.47883889    -0.14464538
C      1.46820013     2.00871671     0.30011095
C      1.51712466     3.51573381     0.27259508
C      2.70136172     4.25799447    -0.17454721
O      1.55928261     4.12479895    -1.02254565
H     -0.08618464    -2.23656386    -0.06524040
H     -0.11947603     1.84722163    -1.15661012
H     -0.69297657     1.90254107     0.50171124
H      1.68806670     1.65343162     1.31351014
H      2.24053779     1.60456811    -0.36170545
H      0.84020248     4.01840428     0.96735707
H      2.88924531     5.26169419     0.20424938
H      3.58688343     3.70968658    -0.49378794
      16
Molecule       3032 -1528.06525074   C#CCCN1CC1
C     -0.06539624    -1.18270457     0.02270135
C     -0.01272850     0.01603803     0.09409178
C      0.08672127     1.46745201     0.16827864
C      1.47659134     1.98427292    -0.24350057
N      1.50606218     3.43885625    -0.17613336
C      1.91631283     4.01736137     1.10148641
C      2.82599082     4.05017143    -0.07639927
H     -0.12655600    -2.24088943    -0.03700409
H     -0.66555761     1.93489747    -0.47766612
H     -0.13289510     1.80368377     1.18963600
H      2.24582935     1.51533929     0.39506746
H      1.68472366     1.68316652    -1.27570727
H      1.38069775     4.90944809     1.41246371
H      2.17795962     3.33571207     1.90995513
H      3.69256012     3.39107887    -0.05144853
H      2.96657254     4.96635875    -0.64260146
      15
Molecule       3033 -1461.52289163   C#CCOC1CC1
C      0.69617651    -0.48036889     0.87532242
C      0.24826482     0.49143495     0.32810097
C     -0.32433655     1.65665679    -0.35199938
O      0.62680528     2.53409376    -0.93128897
C      1.33313846     3.30546171    -0.00351381
C      2.64173331     2.80548251     0.54926779
C      2.60995661     3.90785623    -0.49095845
H      1.09474438    -1.33544404     1.36310032
H     -0.95550909     1.31950145    -1.18122587
H     -0.97402475     2.20424059     0.34944713
H      0.69349326     3.90142034     0.64910649
H      2.90126283     3.05420680     1.57244202
H      2.96397103     1.82559122     0.22029216
H      2.91051600     3.64467879    -1.49869988
H      2.84776250     4.92319570    -0.19493908
      16
Molecule       3034 -1575.44660822   N#CCCC1CC1
N     -0.04828602    -1.13869007     0.00184709
C     -0.01228966     0.01370962     0.08127488
C      0.05985921     1.46981330     0.17422164
C      1.43352390     2.02798222    -0.25855178
C      1.48554155     3.53544892    -0.15007183
C      1.79618967     4.19256912     1.17367068
C      2.80288002     4.23806402     0.05032314
H     -0.73447858     1.89751456    -0.44865944
H     -0.15665476     1.76782875     1.20624451
H      2.21309227     1.58210896     0.36929715
H      1.64087069     1.71002143    -1.28666688
H      0.76351124     4.05358325    -0.77726262
H      1.27265426     5.10510960     1.43553363
H      2.01541011     3.54893974     2.01992207
H      3.69352656     3.62545297     0.14392398
H      2.96529508     5.18119223    -0.45900465
      15
Molecule       3035 -1449.86690324   N#CCCC1CN1
N     -0.04148700    -1.13258509    -0.03773097
C     -0.00802408     0.02132831    -0.08951067
C      0.06366528     1.47912371    -0.14798576
C      1.44689172     2.02123702     0.27771754
C      1.50078423     3.52938912     0.20502423
C      2.77236271     4.22887381    -0.09510713
N      1.68093573     4.21332430    -1.08768099
H     -0.17268025     1.80198246    -1.16815089
H     -0.71790973     1.89413050     0.49880305
H      1.66260511     1.68602012     1.29861461
H      2.22083013     1.58804368    -0.36665278
H      0.78520994     4.03664554     0.85135025
H      2.97882073     5.20015693     0.34449953
H      3.65377495     3.62013448    -0.28105711
H      1.89448979     3.53075984    -1.81257421
      14
Molecule       3036 -1387.15360691   N#CCCC1CO1
N     -0.07331039    -1.11209038    -0.08713991
C     -0.01188783     0.04132565    -0.12094156
C      0.08953429     1.49770659    -0.15154998
C      1.46904113     2.00521296     0.32173205
C      1.52829044     3.51226173     0.27840512
C      2.71446801     4.23707133    -0.19091950
O      1.56219101     4.09950851    -1.02533723
H     -0.09371148     1.84753715    -1.17306433
H     -0.70655333     1.91548388     0.47599443
H      1.66210282     1.65620982     1.34207462
H      2.24834208     1.58684596    -0.32206744
H      0.86151253     4.02693915     0.97376266
H      2.91201542     5.24451703     0.17156302
H      3.59224712     3.67729455    -0.51076236
      15
Molecule       3037 -1446.32712233   N#CCCN1CC1
N     -0.08291521    -1.13102749     0.04038189
C     -0.01921044     0.02134499     0.09743291
C      0.08721037     1.47572902     0.16274872
C      1.48743828     1.97754636    -0.23519269
N      1.50860740     3.43014747    -0.17420842
C      1.92305828     4.01962194     1.09878179
C      2.82668345     4.04883443    -0.08351043
H     -0.66001247     1.92621505    -0.49836429
H     -0.14944470     1.80290758     1.18140978
H      2.24540893     1.50936214     0.41634128
H      1.70573219     1.66954505    -1.26294103
H      1.38347663     4.91076681     1.40460182
H      2.19165836     3.34520637     1.91083855
H      3.69642153     3.39439846    -0.05896442
H      2.95810224     4.96118544    -0.65738878
      15
Molecule       3038 -1445.07147588   N#CCNC1CC1
N     -0.04759485    -1.09193544    -0.04814814
C      0.03425899     0.04983091     0.10544608
C      0.15832585     1.49296829     0.32583926
N      1.22030610     2.06149050    -0.49961986
C      1.38883176     3.47722898    -0.29759046
C      2.01939254     4.05594952     0.95592194
C      2.75701982     4.07817607    -0.36690449
H     -0.79173253     1.96709388     0.04956538
H      0.28830555     1.66575544     1.40878948
H      2.09001235     1.56607269    -0.33662385
H      0.57937386     4.05388606    -0.73949996
H      1.63641121     4.98928632     1.35405855
H      2.37457576     3.35967416     1.70914111
H      3.59917412     3.40293797    -0.48346667
H      2.87898167     5.02303106    -0.88380218
      14
Molecule       3039 -1378.77196293   N#CCOC1CC1
N      0.77997681    -0.32359120     1.08123248
C      0.32217206     0.53812634     0.46275622
C     -0.27593448     1.62642977    -0.33795607
O      0.66951420     2.47254721    -0.94244232
C      1.31374162     3.34331235    -0.04849920
C      2.58054234     2.90499048     0.63777290
C      2.62094321     3.89686004    -0.50794574
H     -0.86014454     1.17687482    -1.14666618
H     -0.97024380     2.18550065     0.30745099
H      0.62647824     3.99510809     0.49120896
H      2.76678977     3.25719719     1.64608901
H      2.92864633     1.89982306     0.43451978
H      2.98793546     3.53440336    -1.46121682
H      2.83894689     4.93795060    -0.30012795
      13
Molecule       3040 -1355.15250652   O=CC#CC1CC1
O     -0.13427826     0.02814588     0.34915005
C      0.01510264     1.13941013    -0.10940657
C      1.24592481     1.87676112    -0.09045963
C      2.26678486     2.52775983    -0.09249305
C      3.47828100     3.27809162    -0.08466419
C      3.80274195     4.20440626    -1.25449247
C      3.42680043     4.79716282     0.06292502
H     -0.82511884     1.67994613    -0.59315059
H      4.32570696     2.78360550     0.37964075
H      4.83982277     4.23967068    -1.56719537
H      3.08113596     4.24550819    -2.06112321
H      2.44625505     5.24605985     0.16319690
H      4.20030395     5.24792982     0.67370340
      12
Molecule       3041 -1228.23306882   O=CC#CC1CN1
O     -0.11788668     0.03082579     0.40514589
C      0.00002355     1.17796355     0.03761728
C      1.24210578     1.90101671     0.00524073
C      2.27258401     2.53452670    -0.03935666
C      3.49476340     3.27377286    -0.06124316
C      3.79326782     4.15384540    -1.23957713
N      3.46644968     4.75537611     0.04764108
H     -0.87323073     1.76696955    -0.31066804
H      4.33051128     2.81815556     0.46198203
H      4.82862883     4.25858306    -1.54991341
H      3.06208041     4.18025518    -2.04176496
H      2.49879496     5.06994952     0.05009548
      11
Molecule       3042 -1161.94485105   O=CC#CC1CO1
O     -0.07160811    -0.03679150     0.21714494
C      0.00471551     1.16320438     0.08698085
C      1.24263435     1.89795075     0.03442555
C      2.25978132     2.54840495    -0.01641001
C      3.48991478     3.28451823    -0.05845932
C      3.82150789     4.14746785    -1.21465861
O      3.40683604     4.71568808     0.01620571
H     -0.89966306     1.79800080    -0.00317238
H      4.31394881     2.85425422     0.50819862
H      4.86984931     4.28455761    -1.47519519
H      3.11099783     4.22574256    -2.03479874
      15
Molecule       3043 -1380.74297017   N=COCC1CN1
N      0.02498742     1.13180255     0.59902019
C     -0.08246031     0.00509958     0.04219156
O     -1.00342604    -0.87770016     0.47409578
C     -0.96278502    -2.19440040    -0.07843632
C     -2.35805104    -2.74922278    -0.13184602
C     -2.55952797    -4.20802429     0.06209249
N     -3.00671110    -3.25256455     1.08452179
H      0.74320786     1.68212617     0.13296394
H      0.50858867    -0.36139312    -0.81003925
H     -0.52336085    -2.16665077    -1.08560049
H     -0.32447620    -2.83002622     0.55213233
H     -3.03099776    -2.20691786    -0.79228898
H     -3.35529327    -4.71905045    -0.47142912
H     -1.68417278    -4.82242621     0.26087902
H     -2.35371625    -3.23136976     1.86460425
      14
Molecule       3044 -1318.24490959   N=COCC1CO1
N     -0.31081049     0.99971233     0.33663519
C     -0.47428426    -0.25032156     0.36800152
O     -0.60360273    -0.93387728    -0.79362233
C     -0.85460157    -2.33194627    -0.67980665
C     -2.28923381    -2.62362454    -0.32283378
C     -2.65124649    -3.82581011     0.43696540
O     -2.61717288    -2.54565515     1.06865729
H     -0.21496358     1.35810137     1.28462021
H     -0.52594351    -0.88718428     1.25905136
H     -0.61586909    -2.74951302    -1.66229739
H     -0.18945459    -2.78959997     0.06426758
H     -3.03132945    -2.17552050    -0.98351868
H     -3.64056012    -4.26169669     0.31142307
H     -1.87356381    -4.52213465     0.74866591
      17
Molecule       3045 -1631.51457927   O=CCCC1CC1
O     -0.50251396     0.68778027     0.79468919
C      0.05609101     1.05726755    -0.20578860
C      1.36618732     1.80688719    -0.24815175
C      1.23557377     3.15276222    -0.98821632
C      2.56368980     3.86201996    -1.14619502
C      3.47951979     3.51617352    -2.29390326
C      2.77474911     4.85145596    -2.26221536
H     -0.38912683     0.86378936    -1.21172280
H      1.72522386     1.94448636     0.77600999
H      2.09312162     1.18026079    -0.78472216
H      0.79679910     2.98157138    -1.98045208
H      0.53079037     3.79625842    -0.44638706
H      3.05530561     4.09792651    -0.20541227
H      4.54904409     3.49165475    -2.11759057
H      3.13331008     2.78158477    -3.01451496
H      1.95894433     5.00835305    -2.96049545
H      3.36173204     5.74060174    -2.06089741
      15
Molecule       3046 -1443.65016693   O=CCCC1CO1
O     -0.12111793     0.06526130     0.17098330
C     -0.02240328     1.24537542    -0.04409381
C      1.27766767     2.01221172    -0.10566319
C      1.45119506     2.73703831    -1.45466752
C      2.67614374     3.61950522    -1.45963789
C      2.69359439     4.93529322    -2.10887851
O      2.58678955     4.81997430    -0.68783598
H     -0.92870520     1.87131552    -0.22571685
H      1.26059197     2.77105096     0.68889542
H      2.10279214     1.32178096     0.09180486
H      1.53056624     2.00283323    -2.26595345
H      0.56846003     3.35420431    -1.65951074
H      3.62792205     3.09624960    -1.34784093
H      3.63169755     5.34883630    -2.47599119
H      1.79889956     5.29314997    -2.61700318
      16
Molecule       3047 -1502.33359745   O=CCCN1CC1
O     -0.15998479    -0.02210906    -0.24037741
C      0.04074789     1.14052532    -0.00122619
C      1.34391646     1.86509324    -0.24148181
C      1.15864213     3.09436865    -1.14227908
N      2.38223673     3.88455982    -1.18014575
C      3.35183429     3.52423643    -2.21148824
C      2.54278093     4.76813892    -2.33007583
H     -0.76453409     1.78074391     0.43229511
H      1.72427037     2.21467563     0.72811509
H      2.06820843     1.16378149    -0.66441779
H      0.83749575     2.77147631    -2.14949885
H      0.36069022     3.73147172    -0.74027815
H      4.39584253     3.56836909    -1.91597060
H      3.10172720     2.70467948    -2.88385457
H      1.75465676     4.77748027    -3.08141210
H      2.98357317     5.73839003    -2.12070635
      15
Molecule       3048 -1438.25546803   O=CCOC1CC1
O     -0.08631716     0.07012741     0.24216054
C      0.06067172     1.20678858    -0.12006335
C      1.41748091     1.84535651    -0.35753430
O      1.20866710     3.18593972    -0.73567404
C      2.38936315     3.87862606    -1.00639503
C      3.01722046     3.75230351    -2.37114043
C      2.28410891     5.01703617    -1.96484497
H     -0.79399425     1.89140862    -0.31550850
H      2.01437635     1.76434576     0.56586760
H      1.94978246     1.27585467    -1.13629546
H      3.05160460     3.97983423    -0.14571962
H      4.09816618     3.77378485    -2.45337639
H      2.51772263     3.10512046    -3.08355066
H      1.30895860     5.18417476    -2.40735802
H      2.85568994     5.91591756    -1.76477649
      16
Molecule       3049 -1527.44025131   O=CNCC1CC1
O     -0.16216764     0.40187856    -0.78444440
C      0.03210562     1.24390742     0.06687583
N      1.23850491     1.55107207     0.61265084
C      2.48824671     0.92632379     0.20282643
C      3.53515071     1.94760184    -0.17799245
C      4.37431872     2.60657556     0.89325507
C      4.99592589     1.60725059    -0.05030298
H     -0.77962396     1.86422558     0.49767594
H      1.27798709     2.28986207     1.29716686
H      2.87408454     0.28715873     1.00960312
H      2.23846848     0.27544997    -0.63866692
H      3.25573046     2.57384761    -1.02066510
H      4.63043488     3.65381326     0.77879457
H      4.22262158     2.29679406     1.92295894
H      5.25681779     0.63158423     0.34663914
H      5.67476790     1.97004544    -0.81340375
      15
Molecule       3050 -1401.91890471   O=CNCC1CN1
O     -0.12093904     0.24887673     0.68730151
C      0.01536180     1.23494729    -0.00481127
N      1.18943812     1.65687368    -0.54833291
C      2.45787991     0.98225763    -0.31696785
C      3.53518557     1.94722294     0.11515305
C      4.95594695     1.67199234    -0.19831634
N      4.24663461     2.76683849    -0.88666917
H     -0.82361957     1.90774627    -0.27153706
H      1.18728137     2.50773384    -1.08884413
H      2.26520193     0.23085676     0.45368418
H      2.78376559     0.44885481    -1.22254974
H      3.30506527     2.49508924     1.02662326
H      5.73458164     1.98885602     0.48875938
H      5.18837542     0.77013777    -0.75941811
H      3.99434722     2.45874044    -1.82431708
      14
Molecule       3051 -1339.54822855   O=CNCC1CO1
O     -0.11562053     0.33326789     0.70636808
C      0.04790336     1.28235573    -0.03065764
N      1.23011385     1.63819650    -0.60205312
C      2.47290384     0.92457610    -0.36450011
C      3.51939133     1.83289679     0.23242968
C      4.92837717     1.75597740    -0.16616820
O      4.08458433     2.79378194    -0.66924808
H     -0.77024805     1.96970189    -0.32259340
H      1.26227771     2.46303386    -1.18072424
H      2.23437953     0.10397878     0.31710187
H      2.85260317     0.49915722    -1.30144502
H      3.27799242     2.23802828     1.21570737
H      5.70277085     2.07668777     0.52837251
H      5.24064513     1.01194945    -0.89793878
      15
Molecule       3052 -1457.46918046   O=COCC1CC1
O      0.22920875     0.31447253    -0.74618473
C      0.30525388     1.48662191    -0.53130280
O      0.93582129     1.99426367     0.54189851
C      1.03925161     3.42416864     0.64914757
C      2.39544546     3.90723017     0.21324905
C      2.66115390     4.22069769    -1.23778382
C      2.55996067     5.33888426    -0.23195314
H     -0.14350068     2.26938304    -1.17565840
H      0.24904229     3.90216864     0.05419440
H      0.85334948     3.65214083     1.70258867
H      3.21713423     3.47319420     0.77469747
H      3.63570253     3.97366813    -1.64249883
H      1.84578835     4.10161813    -1.94416184
H      1.67653276     5.96862709    -0.26145558
H      3.46408074     5.86179331     0.05752811
      14
Molecule       3053 -1331.29020394   O=COCC1CN1
O      0.06111961     0.14019027     0.51090187
C      0.18388855     1.22864466     0.03839925
O      0.64885775     2.28110981     0.73861915
C      0.77517499     3.54299019     0.06588812
C      2.22163176     3.91890882    -0.10313193
C      2.61078000     5.34866481     0.01006532
N      3.00782280     4.38491433     1.04452197
H     -0.07227558     1.49024005    -1.00795832
H      0.26950201     3.49718976    -0.90809657
H      0.25393109     4.28080976     0.68565276
H      2.77978570     3.27537600    -0.78052312
H      3.42380197     5.73640308    -0.59613578
H      1.83032621     6.07231862     0.23421882
H      2.41397004     4.47347746     1.86606953
      13
Molecule       3054 -1268.29892091   O=COCC1CO1
O      0.37672530     0.29099248     0.61541845
C      0.48627815     1.47648635     0.54157453
O      0.65894697     2.11223824    -0.64023971
C      0.83923127     3.53238569    -0.59465933
C      2.28460773     3.88706380    -0.36929434
C      2.66079978     5.09725069     0.37087833
O      2.73095010     3.81084556     0.98675840
H      0.45121780     2.16952083     1.40199399
H      0.49189914     3.90478729    -1.56216755
H      0.22010682     3.97483417     0.19515346
H      2.98350228     3.47548157    -1.09723803
H      3.61780084     5.57352308     0.16681167
H      1.88559950     5.75880399     0.75565412
      17
Molecule       3055 -1662.74384302   CC#CCC1CC1
C     -0.03743957     1.40950041    -0.22179525
C     -0.03378127    -0.03073900    -0.00658896
C     -0.02339106    -1.22183574     0.16957780
C     -0.03915561    -2.66720504     0.38470753
C     -1.40628855    -3.29556267     0.15202576
C     -1.82828710    -3.69588384    -1.23552997
C     -1.50938077    -4.75498911    -0.20644067
H      0.65451627     1.69586881    -1.02184130
H     -1.03369440     1.76762403    -0.50482441
H      0.26239172     1.95062419     0.68271082
H      0.69190665    -3.14709890    -0.28049210
H      0.29667878    -2.88992014     1.40691500
H     -2.18628730    -2.89779360     0.79448138
H     -2.86330435    -3.55096571    -1.52419352
H     -1.11854828    -3.54293170    -2.04209689
H     -0.58701095    -5.31491764    -0.32506671
H     -2.32572841    -5.33359899     0.21158210
      16
Molecule       3056 -1537.65234041   CC#CCC1CN1
C     -0.04428486     1.38516082     0.27567870
C     -0.03472342    -0.04845013     0.02159836
C     -0.02329713    -1.23381013    -0.18827889
C     -0.03767965    -2.67279488    -0.44105701
C     -1.39412928    -3.31341628    -0.18586160
C     -1.47044466    -4.71687283     0.28557026
N     -1.83600369    -3.60411807     1.18261867
H      0.66739421     1.65567815     1.06361462
H      0.22544508     1.95195124    -0.62238279
H     -1.03570864     1.72447383     0.59558633
H      0.25990281    -2.86879818    -1.48052814
H      0.71547398    -3.17063877     0.18622603
H     -2.19016654    -2.93361973    -0.82263260
H     -2.29675284    -5.35506842    -0.01431847
H     -0.53502971    -5.24398307     0.45953379
H     -1.07765736    -3.41934269     1.83578143
      15
Molecule       3057 -1474.43138891   CC#CCC1CO1
C     -0.01997809     1.42721750     0.18242716
C     -0.01153292    -0.01363671    -0.02601794
C      0.00303942    -1.20567277    -0.19185221
C     -0.01265982    -2.65101908    -0.39566230
C     -1.38637228    -3.26351375    -0.17995278
C     -1.54484797    -4.65009517     0.27150426
O     -1.75565895    -3.55432198     1.16506509
H      0.68605157     1.71947684     0.96760429
H      0.25792234     1.96585181    -0.73035768
H     -1.01290368     1.77809879     0.48467521
H      0.31790534    -2.88745192    -1.41678161
H      0.69427990    -3.14076004     0.28530592
H     -2.18423698    -2.81867716    -0.77548537
H     -2.43595650    -5.21306711    -0.00225238
H     -0.66021692    -5.25335849     0.47383271
      16
Molecule       3058 -1532.97425732   CC#CCN1CC1
C      0.07261513     0.90025281    -0.85474429
C     -0.00406718    -0.39106575    -0.18557932
C     -0.05582352    -1.45174000     0.38471639
C     -0.13548916    -2.75410317     1.05543818
N     -0.91276522    -3.81049456     0.39239360
C     -2.11604490    -3.43338011    -0.34035216
C     -0.89226130    -3.87969260    -1.06425808
H      1.05518618     1.05611913    -1.31353816
H     -0.67932307     0.98109998    -1.64728887
H     -0.10041152     1.72222071    -0.15137205
H      0.87761190    -3.14824388     1.20404827
H     -0.56521960    -2.62144355     2.05620142
H     -2.96361266    -4.10145912    -0.21598611
H     -2.36250110    -2.37635521    -0.41130959
H     -0.34319543    -3.11276315    -1.60591628
H     -0.82618696    -4.88104231    -1.48029859
      16
Molecule       3059 -1503.84526777   CN=COC1CC1
C      0.24209957     1.23871699     0.18440114
N     -0.28850596    -0.00538979    -0.33156915
C      0.49067282    -0.73336104    -0.99629925
O      0.06203546    -1.91174219    -1.50550833
C      1.00506063    -2.61874194    -2.27386945
C      2.03191417    -3.46532529    -1.57040548
C      0.85254585    -4.10290470    -2.27616216
H      1.29886978     1.41883535    -0.07393370
H     -0.35200862     2.07757984    -0.19592463
H      0.14863919     1.25397158     1.27639291
H      1.54363354    -0.50142243    -1.21768947
H      1.28045054    -2.11815626    -3.19926441
H      3.01897130    -3.55155916    -2.01082412
H      2.01322102    -3.45852831    -0.48657390
H      0.06130966    -4.50358288    -1.65359461
H      1.01920473    -4.63530476    -3.20519137
      17
Molecule       3060 -1663.85704482   CCC#CC1CC1
C      0.36287872     1.35830832     0.26237984
C     -0.36155208     0.12657909    -0.31100368
C      0.35153931    -0.49890105    -1.42012274
C      0.95834721    -0.99867247    -2.33473052
C      1.66945344    -1.59707819    -3.42798690
C      3.18992321    -1.63274743    -3.42871166
C      2.42011576    -2.90533180    -3.23302968
H      1.35408303     1.08668404     0.63590180
H      0.49231359     2.12518278    -0.50622991
H     -0.21028846     1.79023616     1.08855648
H     -0.51610161    -0.61066284     0.48795977
H     -1.36612949     0.41738186    -0.64515462
H      1.20608018    -1.46626035    -4.40200158
H      3.69090056    -1.46881126    -4.37620638
H      3.69158987    -1.20323344    -2.56989369
H      2.39849652    -3.34063633    -2.24117353
H      2.38797055    -3.62337200    -4.04482130
      16
Molecule       3061 -1538.34009079   CCC#CC1CN1
C      0.00478339     1.54931103    -0.04745161
C     -0.02226762     0.01491619     0.08175470
C     -1.37377942    -0.53493139     0.06096828
C     -2.50158547    -0.96199009     0.03691171
C     -3.83744103    -1.48946760     0.03761632
C     -4.39678991    -2.11674183    -1.19775257
N     -4.06056123    -2.95586065    -0.04330155
H      1.03573670     1.91478944    -0.02630717
H     -0.45625304     1.86838469    -0.98600184
H     -0.54402058     2.01769046     0.77396910
H      0.56300878    -0.43080845    -0.73287922
H      0.48069088    -0.28265098     1.01105564
H     -4.53275869    -0.99568320     0.71203390
H     -5.45945528    -2.02486291    -1.40422532
H     -3.75697905    -2.14376041    -2.07472814
H     -3.16399813    -3.40965228    -0.20261133
      15
Molecule       3062 -1473.12930677   CCC#CC1CO1
C      0.02545031     1.55405113     0.05417289
C     -0.01728104     0.01585832    -0.00614816
C     -1.37567743    -0.51463913    -0.03082218
C     -2.50359527    -0.93826433    -0.05345380
C     -3.85641340    -1.42441652    -0.05319816
C     -4.39859213    -2.23304206    -1.16336246
O     -4.05786162    -2.84370626     0.07391153
H      1.06158953     1.90412206     0.07272065
H     -0.47103758     1.99146569    -0.81615760
H     -0.47931703     1.92217665     0.95133707
H      0.52559942    -0.33251369    -0.89401355
H      0.51729779    -0.40024965     0.85740721
H     -4.56511174    -0.83319340     0.52641775
H     -5.46324671    -2.17979399    -1.38878550
H     -3.74896067    -2.47514193    -2.00236136
      15
Molecule       3063 -1471.35157244   OCC#CC1CC1
O      0.05723251     1.13827500    -0.74698303
C     -0.04791461     0.09488713     0.21719695
C     -1.38328468    -0.48290399     0.18207464
C     -2.48334839    -0.97527575     0.16965026
C     -3.79406550    -1.55362071     0.15351044
C     -4.44161563    -1.93376455    -1.17017590
C     -3.98254683    -3.01265780    -0.23716623
H      0.95047452     1.49264482    -0.68723867
H      0.69415963    -0.69754650     0.02394662
H      0.15211210     0.47313344     1.23342441
H     -4.47174574    -1.18078631     0.91620373
H     -5.50534726    -1.74979631    -1.26940606
H     -3.86306242    -1.75351301    -2.06800625
H     -3.09125498    -3.56958181    -0.49975910
H     -4.72778531    -3.57816245     0.31074428
      14
Molecule       3064 -1347.52575643   OCC#CC1CN1
O      0.15376622     1.09547485    -0.74629756
C     -0.02117294     0.11801595     0.27049212
C     -1.33556906    -0.52127213     0.25252185
C     -2.44312477    -0.99953348     0.22446761
C     -3.74483754    -1.60229465     0.20572145
C     -4.44909255    -1.80262263    -1.09853203
N     -3.92810069    -2.95970486    -0.36865213
H     -0.58726027     1.70751543    -0.68683925
H      0.76328189    -0.62829399     0.10160718
H      0.15847541     0.54248065     1.27137995
H     -4.35368834    -1.43144886     1.08980993
H     -5.53226835    -1.72626674    -1.12743430
H     -3.93714236    -1.46900924    -1.99606895
H     -3.04856847    -3.25778444    -0.78425568
      13
Molecule       3065 -1282.09220655   OCC#CC1CO1
O      0.21434792     1.14729027     0.65615258
C      0.00131238     0.13830815    -0.31963169
C     -1.37603335    -0.35046303    -0.36545499
C     -2.50933560    -0.76070558    -0.34793904
C     -3.87277605    -1.21363280    -0.33983700
C     -4.25937547    -2.51850446    -0.91422349
O     -4.19564718    -2.34145641     0.49331143
H     -0.11088360     0.80924487     1.49725458
H      0.27028275     0.59108280    -1.28051575
H      0.68011094    -0.71687660    -0.17173840
H     -4.62754170    -0.42833421    -0.32258339
H     -5.25775262    -2.63531447    -1.33401289
H     -3.48688184    -3.15250087    -1.34501423
      16
Molecule       3066 -1504.60204418   COC=NC1CC1
C      0.10804342     1.35528566     0.07895232
O     -0.15446271    -0.03328067    -0.06876918
C      0.54185606    -0.65502493    -1.04310482
N      0.38246345    -1.88544294    -1.25667862
C      1.14070715    -2.48867082    -2.29563652
C      1.58213173    -3.91977915    -2.09055282
C      0.48503645    -3.60718457    -3.07282926
H      1.15816539     1.54241407     0.33607832
H     -0.14442910     1.91292335    -0.83164263
H     -0.52537039     1.70309203     0.89588023
H      1.22892391    -0.00199173    -1.60312542
H      1.82337230    -1.84168131    -2.85219314
H      2.55573324    -4.20966161    -2.46981366
H      1.29978191    -4.37879933    -1.15072187
H     -0.53015928    -3.85738654    -2.78914222
H      0.69741259    -3.68019644    -4.13364812
      21
Molecule       3067 -1939.70204977   CCCCC1CC1
C     -0.01457640     1.53238615    -0.18456925
C     -0.01815108     0.02232006     0.06810017
C     -1.41646344    -0.59932331    -0.00672457
C     -1.42757479    -2.11184378     0.24900104
C     -2.81157295    -2.72193878     0.17815728
C     -3.39294196    -3.14678911    -1.14810125
C     -2.99404329    -4.18620442    -0.12749001
H      0.99639633     1.94737838    -0.12170943
H     -0.40992411     1.76833723    -1.17900745
H     -0.63622565     2.05783059     0.54914903
H      0.63732804    -0.47271046    -0.66105944
H      0.41817449    -0.18538445     1.05443788
H     -2.07275095    -0.10413533     0.72290567
H     -1.85604546    -0.39635536    -0.99267099
H     -0.77741962    -2.61038573    -0.48340918
H     -0.98543732    -2.31644489     1.23436815
H     -3.52105038    -2.29797531     0.88564790
H     -4.44923177    -2.98360844    -1.33159180
H     -2.76928223    -3.04051246    -2.03031357
H     -2.10453982    -4.77541869    -0.32653165
H     -3.77858688    -4.73025439     0.38703311
      19
Molecule       3068 -1752.25116617   CCCCC1CO1
C     -0.19254770     1.52521316    -0.10995822
C      0.04408077     0.01705878     0.00596911
C      0.74627338    -0.57624667    -1.21927788
C      0.98665817    -2.08790528    -1.11065673
C      1.66575157    -2.65346144    -2.33328911
C      1.36264735    -3.98689789    -2.86607362
O      0.85191414    -2.81336460    -3.50099784
H      0.75311587     2.06642033    -0.22642607
H     -0.81628949     1.76174369    -0.97908727
H     -0.69503152     1.92097774     0.77820424
H      0.64070386    -0.19307462     0.90400288
H     -0.91603138    -0.49460848     0.15493132
H      0.14992908    -0.37892355    -2.11907384
H      1.70736373    -0.06507278    -1.37101738
H      1.60621999    -2.30488426    -0.22937167
H      0.03164704    -2.60727997    -0.96468032
H      2.65472484    -2.24164517    -2.54833061
H      2.11740078    -4.53439182    -3.42945414
H      0.62024100    -4.60730520    -2.36476644
      20
Molecule       3069 -1810.90133869   CCCCN1CC1
C     -0.06149598     1.53923943    -0.18956221
C     -0.02080828     0.03124834     0.07243928
C     -1.40227459    -0.62660680    -0.00167122
C     -1.36380592    -2.13191172     0.25933889
N     -2.70495323    -2.70667241     0.22419013
C     -3.17598105    -3.16422851    -1.07911457
C     -2.78838292    -4.14046366    -0.02344520
H      0.93681918     1.98358813    -0.12696177
H     -0.46123998     1.75694527    -1.18632209
H     -0.70029474     2.04986632     0.53954785
H      0.65149942    -0.44770627    -0.65203365
H      0.41835283    -0.15636127     1.06143291
H     -2.07929169    -0.16284143     0.72612573
H     -1.84372642    -0.44459640    -0.99083780
H     -0.68900032    -2.62060353    -0.46989417
H     -0.94576103    -2.32572923     1.25555820
H     -4.22200663    -2.97404650    -1.30183777
H     -2.50284192    -3.06254514    -1.92987090
H     -1.85896674    -4.68857638    -0.17282399
H     -3.54617430    -4.67638395     0.54127231
      19
Molecule       3070 -1748.66745959   CCCOC1CC1
C      0.24534235     1.38034538     0.21611742
C     -0.16372645    -0.03198806    -0.20855153
C      0.76442898    -0.61283236    -1.26602558
O      0.30858550    -1.91235508    -1.60364625
C      1.08786899    -2.53610136    -2.57236209
C      2.33449912    -3.27669431    -2.15449416
C      1.08394498    -4.02906588    -2.57050125
H      1.25609234     1.39385314     0.63897743
H      0.23329448     2.07234082    -0.63332242
H     -0.43612977     1.77585963     0.97476359
H     -0.16806468    -0.70377208     0.65764018
H     -1.18535818    -0.02965446    -0.60561199
H      0.77389053     0.03062964    -2.16263741
H      1.80017307    -0.65748148    -0.89171921
H      1.10506924    -2.02059053    -3.53437714
H      3.19272028    -3.27740784    -2.81751676
H      2.57362647    -3.27267837    -1.09687342
H      0.51186084    -4.50636003    -1.78324740
H      1.07520436    -4.54925083    -3.52155822
      19
Molecule       3071 -1748.98811693   CCOCC1CC1
C      0.24640433     1.44550977     0.04715710
C     -0.02313352    -0.04470672    -0.07796133
O      0.70990302    -0.54539185    -1.17524573
C      0.52359341    -1.93009246    -1.38387786
C      1.28985861    -2.35507647    -2.60573191
C      2.75631680    -2.68161108    -2.49969606
C      1.75422736    -3.78425607    -2.73249304
H      1.31252576     1.62990186     0.20705491
H     -0.05733958     1.96742295    -0.86477010
H     -0.30998665     1.86563713     0.89047206
H      0.26950835    -0.56898655     0.84861872
H     -1.10178359    -0.23186658    -0.22124911
H      0.87020695    -2.50254350    -0.50461378
H     -0.55121993    -2.15298331    -1.50588345
H      0.96814974    -1.86463622    -3.51980430
H      3.40684493    -2.39378170    -3.31779627
H      3.21766107    -2.61213839    -1.52016017
H      1.54483422    -4.46201483    -1.91100326
H      1.71321380    -4.25123538    -3.71007586
      18
Molecule       3072 -1623.74538454   CCOCC1CN1
C     -0.19461072     1.43365264    -0.21641341
C      0.07477342    -0.04846155    -0.01969439
O      0.67078738    -0.55782783    -1.19534332
C      0.97277662    -1.93368871    -1.11712419
C      1.65896325    -2.35741975    -2.38656956
C      1.45598160    -3.73450903    -2.90085925
N      0.87988847    -2.58238703    -3.61188486
H      0.73807517     1.96925188    -0.41438780
H     -0.86606048     1.59175995    -1.06502560
H     -0.65790998     1.85963999     0.67853197
H      0.74085124    -0.21052635     0.84533200
H     -0.86415274    -0.58751677     0.19572463
H      1.62448256    -2.13561965    -0.24859052
H      0.05045707    -2.52630075    -0.97259394
H      2.61336974    -1.86679686    -2.56436512
H      2.26002327    -4.24305663    -3.42477841
H      0.79416667    -4.39415777    -2.34418509
H     -0.11299443    -2.50229095    -3.40350652
      17
Molecule       3073 -1560.10086415   CCOCC1CO1
C     -0.09568708     1.48994497    -0.12777955
C      0.03457752    -0.01999098    -0.02518718
O      0.72403201    -0.49061939    -1.16575931
C      0.90453848    -1.88697021    -1.17063347
C      1.64821215    -2.27116266    -2.41972190
C      1.53967975    -3.62004332    -2.98575123
O      0.86933046    -2.51622305    -3.59167980
H      0.89166177     1.95791259    -0.17535617
H     -0.64908482     1.76549370    -1.02975962
H     -0.62732624     1.88655985     0.74233328
H      0.58088181    -0.30158376     0.89187009
H     -0.96088662    -0.49142410     0.03781285
H      1.48228514    -2.20637362    -0.28420588
H     -0.06270295    -2.41558011    -1.14676727
H      2.55983073    -1.70052272    -2.59892471
H      2.37323260    -4.03650896    -3.54935119
H      0.89229422    -4.35535351    -2.50829956
      19
Molecule       3074 -1745.91206551   COCCC1CC1
C      0.13116136     1.34015937     0.07812836
O     -0.08194424    -0.04111020    -0.07140132
C      0.68155553    -0.60543134    -1.11557685
C      0.38211659    -2.09863234    -1.18744363
C      1.14291066    -2.79007452    -2.29757033
C      2.55843520    -3.26715695    -2.07501591
C      1.43655403    -4.26601250    -2.22115745
H      1.18259090     1.57026251     0.31551511
H     -0.14111343     1.89860182    -0.83230967
H     -0.49881462     1.68355845     0.90268022
H      0.43550546    -0.11892400    -2.07652897
H      1.75849302    -0.43899263    -0.94074591
H      0.63387793    -2.55326374    -0.22160669
H     -0.69836321    -2.23096441    -1.32321320
H      0.92952576    -2.40663475    -3.29296352
H      3.27368660    -3.17201146    -2.88451299
H      2.98734785    -3.13189103    -1.08710260
H      1.11450024    -4.79941105    -1.33272946
H      1.38314740    -4.85137693    -3.13243901
      17
Molecule       3075 -1558.18131269   COCCC1CO1
C     -0.04845419     1.32811317     0.20848796
O     -0.02113813    -0.04559624    -0.09382701
C     -1.28527630    -0.65849408     0.02657688
C     -1.13361517    -2.14062535    -0.30032522
C     -2.45268756    -2.86868925    -0.24478092
C     -2.57359445    -4.24329083     0.25406673
O     -2.98306682    -3.13709464     1.05904801
H      0.96837156     1.71046010     0.08984581
H     -0.71771451     1.88334228    -0.46844492
H     -0.37983093     1.51357284     1.24265281
H     -1.68286031    -0.53862561     1.04769893
H     -2.00970873    -0.18564551    -0.66070138
H     -0.70139853    -2.24027135    -1.30351824
H     -0.43125324    -2.59369777     0.40674265
H     -3.20714695    -2.52703272    -0.95701095
H     -3.37735848    -4.88393673    -0.10648704
H     -1.68260415    -4.76740074     0.59810808
      18
Molecule       3076 -1616.50580779   COCCN1CC1
C      0.61018537     1.55525724    -0.25300694
O      0.65334380     0.17709859     0.02354408
C     -0.22439479    -0.57230894    -0.78612154
C     -0.09563113    -2.03806889    -0.39008329
N     -1.00096310    -2.85258348    -1.18928490
C     -0.45734333    -3.39858258    -2.43028434
C     -0.70022772    -4.27690489    -1.25335594
H      0.90078177     1.77352124    -1.29336463
H     -0.39437321     1.97548000    -0.08506505
H      1.31569561     2.04808615     0.42060858
H     -1.26739941    -0.24226623    -0.65363458
H      0.02414497    -0.44347983    -1.85381921
H      0.95990595    -2.34737162    -0.49065380
H     -0.36813146    -2.14708208     0.66545004
H     -1.13373680    -3.41147365    -3.28004280
H      0.57999321    -3.17394773    -2.67564120
H      0.17490407    -4.63852107    -0.71541691
H     -1.55781068    -4.94322920    -1.22687833
      19
Molecule       3077 -1750.27890391   OCCCC1CC1
O     -0.09697534     1.40316755    -0.25030459
C      0.00374304     0.01548431     0.03410259
C     -1.39220624    -0.58646955    -0.04754191
C     -1.41437697    -2.09041848     0.25001489
C     -2.80364250    -2.68789699     0.17250384
C     -3.36656731    -3.14268949    -1.15128026
C     -2.99534156    -4.15795509    -0.09643800
H      0.78451882     1.78428717    -0.20345682
H      0.66964719    -0.49088913    -0.68473079
H      0.42477853    -0.15525895     1.03917831
H     -2.04114791    -0.05395548     0.65881212
H     -1.79913469    -0.39611030    -1.04759237
H     -0.75883826    -2.61631623    -0.45800683
H     -0.99211081    -2.27343179     1.24822383
H     -3.51925317    -2.23681475     0.85634340
H     -4.41774916    -2.97325612    -1.35661080
H     -2.72739182    -3.06615160    -2.02537801
H     -2.10880030    -4.76110964    -0.26457592
H     -3.79364448    -4.68002471     0.41960180
      17
Molecule       3078 -1562.64164999   OCCCC1CO1
O     -0.11769486     1.39583404     0.31410737
C      0.00300978     0.00883007     0.03942214
C     -1.39554108    -0.59259488     0.03909463
C     -1.39827014    -2.09284026    -0.27819160
C     -2.78863684    -2.67894650    -0.25017452
C     -3.06339878    -4.04190112     0.21895209
O     -3.35755228    -2.91191416     1.04228814
H      0.76499558     1.77630947     0.33711621
H      0.48341216    -0.16347185    -0.93871938
H      0.62398233    -0.49636756     0.79769919
H     -1.85498870    -0.42441764     1.01920034
H     -2.00594971    -0.05058856    -0.69375591
H     -0.96129546    -2.26831744    -1.27101698
H     -0.77582233    -2.63276531     0.44577862
H     -3.49189586    -2.24084136    -0.96212571
H     -3.92871420    -4.58513409    -0.15886022
H     -2.23867917    -4.66671386     0.56074649
      18
Molecule       3079 -1621.16192805   OCCCN1CC1
O     -0.15929806     1.41551830    -0.23724654
C     -0.01243436     0.03756927     0.07184081
C     -1.38705504    -0.61049854    -0.02056202
C     -1.35484026    -2.10952230     0.27267571
N     -2.69817140    -2.67609201     0.22154288
C     -3.15093621    -3.14604612    -1.08343201
C     -2.78707968    -4.11197851    -0.01007911
H      0.70496851     1.83165311    -0.17143540
H      0.68253179    -0.45473402    -0.62900462
H      0.39891882    -0.10143067     1.08555248
H     -2.06631798    -0.11727311     0.68236469
H     -1.78938583    -0.43651074    -1.02548934
H     -0.66919256    -2.61707993    -0.43323847
H     -0.95907739    -2.28702510     1.28095956
H     -4.19170245    -2.95072540    -1.32512301
H     -2.46392405    -3.05891601    -1.92463184
H     -1.85915238    -4.66810844    -0.13798856
H     -3.55697127    -4.63594445     0.54935435
      17
Molecule       3080 -1561.23540127   OCCOC1CC1
O      0.03535673     1.27750904    -0.56500983
C     -0.14140728     0.07430522     0.15615902
C     -1.59320656    -0.37639296     0.13149058
O     -1.93412790    -0.56253782    -1.23671453
C     -3.28512275    -0.83082220    -1.45120538
C     -4.26258100     0.31473599    -1.52000916
C     -3.84362212    -0.42670403    -2.77541409
H     -0.38959287     1.13097040    -1.41830429
H      0.49233749    -0.73286628    -0.24476009
H      0.16913072     0.26464734     1.18869459
H     -1.72348201    -1.31297829     0.69677642
H     -2.23808690     0.39297788     0.58003142
H     -3.62704043    -1.76695605    -1.00834246
H     -5.26594414     0.17145441    -1.13456626
H     -3.85851666     1.31141811    -1.38139300
H     -3.16633750     0.08629039    -3.44867545
H     -4.55441373    -1.08561419    -3.26083061
      16
Molecule       3081 -1529.90197096   CC1C(C#C)N1C
C      2.02116026    -0.80776277     2.62044353
C      1.13015513    -1.11577590     1.43826284
C      0.19250317    -0.08741796     0.85270240
C      0.15943201     1.25012194     1.37591460
C      0.10607643     2.37905103     1.79031429
N      1.35488216    -0.59606609     0.09656728
C      2.47833876     0.29373086    -0.16867341
H      2.97166905    -1.34619753     2.53897253
H      2.23141909     0.25825400     2.71973950
H      1.53251239    -1.13667206     3.54322535
H      0.76291361    -2.14214673     1.42551781
H     -0.76183810    -0.42950906     0.45660102
H      0.05378708     3.37330162     2.15960285
H      2.29537964     0.80720179    -1.11744592
H      2.66005536     1.05767477     0.59782995
H      3.38167312    -0.31367793    -0.28165635
      15
Molecule       3082 -1447.20375305   CC1C(C#N)N1C
C      2.01126064    -0.79836398     2.62860593
C      1.13811420    -1.11868914     1.43649162
C      0.18745103    -0.10762402     0.83970947
C      0.15949254     1.22877923     1.38055476
N      0.13480480     2.30899213     1.79538734
N      1.36138595    -0.59238794     0.09979218
C      2.46991287     0.31819544    -0.16869928
H      2.95637344    -1.34782943     2.56575999
H      2.23436386     0.26604288     2.71908810
H      1.50582262    -1.11088769     3.54750889
H      0.77825543    -2.14703979     1.41986451
H     -0.77078605    -0.43381636     0.44334287
H      2.26509174     0.84199504    -1.10655355
H      2.65414293     1.07121404     0.60785349
H      3.37679698    -0.27830050    -0.30278874
      17
Molecule       3083 -1660.57830784   CC1C(C)C1C#C
C     -0.11905504     1.56318083     0.07286852
C      0.02398975     0.06240771    -0.03977937
C      0.68969928    -0.61805187    -1.20619644
C      1.27958048     0.13354211    -2.37778738
C      1.37448301    -0.62987750     0.16319322
C      2.56354080     0.13443789     0.39594931
C      3.56766426     0.76668287     0.60021405
H      0.77814892     2.08772390    -0.26180108
H     -0.96642319     1.92013484    -0.52278477
H     -0.29630714     1.85448108     1.11353409
H     -0.80893551    -0.48724958     0.39164423
H      0.25837172    -1.57819829    -1.47838707
H      1.80689604     1.03640018    -2.06328305
H      2.00055843    -0.49402863    -2.91220583
H      0.49804644     0.42370705    -3.08860454
H      1.34565431    -1.57495644     0.69808401
H      4.45469462     1.32025562     0.78347320
      16
Molecule       3084 -1579.10247838   CC1C(C)C1C#N
C     -0.09804783     1.56684958     0.08582862
C      0.02343558     0.06517788    -0.04336156
C      0.68822595    -0.61398231    -1.20818664
C      1.30276754     0.13574416    -2.36866955
C      1.36037674    -0.65080035     0.16700675
C      2.55006524     0.11645561     0.39865257
N      3.50863552     0.73921252     0.58256996
H      0.79870420     2.08770585    -0.25616831
H     -0.94851698     1.93475138    -0.49769720
H     -0.26099213     1.84950165     1.13064393
H     -0.81480723    -0.47907464     0.38362460
H      0.25295562    -1.56992337    -1.48728325
H      1.82302366     1.04142758    -2.05009215
H      2.03206553    -0.49373590    -2.88824655
H      0.53196766     0.42266169    -3.09164817
H      1.34093564    -1.59250299     0.70497382
      15
Molecule       3085 -1473.66457234   CC1C(O)C1C#C
C     -0.11804998     1.55560432    -0.08815728
C      0.00515132     0.05265201    -0.02280283
C      1.33082413    -0.62476942    -0.22840820
O      2.46838710     0.14671315    -0.43744668
C      0.69268094    -0.64552294     1.16127961
C      1.34479559     0.10639492     2.18792921
C      1.96203501     0.72876764     3.01489320
H      0.81282931     2.03947092     0.21130716
H     -0.34436624     1.87159414    -1.11173934
H     -0.91974323     1.91600474     0.56401926
H     -0.85564096    -0.49629192    -0.39576929
H      1.35018507    -1.56971762    -0.76740451
H      2.89856424     0.28896621     0.41582789
H      0.26035169    -1.58749743     1.48464104
H      2.46477607     1.28281345     3.76856527
      14
Molecule       3086 -1391.28763929   CC1C(O)C1C#N
C     -0.14261394     1.57274671    -0.03938543
C      0.01339505     0.07047034    -0.00132963
C      1.33861659    -0.57895953    -0.23528854
O      2.41274921     0.26461494    -0.47159068
C      0.72041457    -0.62767756     1.16916476
C      1.33995857     0.13913072     2.20791556
N      1.86311105     0.74096357     3.04708149
H      0.76175633     2.07496135     0.30617671
H     -0.34192270     1.90338605    -1.06351759
H     -0.97908613     1.89061262     0.59002143
H     -0.84275980    -0.48910408    -0.36726936
H      1.36203920    -1.52858346    -0.76941797
H      3.17589001    -0.04945148     0.02613316
H      0.31471820    -1.57782175     1.50026421
      14
Molecule       3087 -1334.80990455   NC1C(N)C1C#N
N      0.05200611     1.44669487     0.12770567
C      0.00416775     0.02929895    -0.00324119
C     -1.32776012    -0.65871577     0.03358965
N     -2.48548900     0.18808427     0.06503070
C     -0.53039689    -0.69102989    -1.27218326
C     -0.95410623     0.09358196    -2.38965784
N     -1.27082532     0.73061908    -3.30320647
H      0.75585833     1.85268946    -0.48003684
H     -0.84992351     1.83966151    -0.12614426
H      0.83293649    -0.49038670     0.46908978
H     -1.36605413    -1.62017345     0.54795090
H     -3.25411096    -0.21059213    -0.46278147
H     -2.79869470     0.33521179     1.01838044
H     -0.07312238    -1.63888769    -1.53563700
      13
Molecule       3088 -1268.90258502   NC1C(O)C1C#N
N      0.20144926     1.39994719     0.04599652
C      0.05059250    -0.01343593     0.04031067
C     -0.45659258    -0.68675505     1.27009630
O     -0.81425393     0.15867093     2.31189676
C     -1.33752146    -0.73114457     0.01486871
C     -2.52292814     0.06367262    -0.00650166
N     -3.47719067     0.72012823    -0.01237951
H     -0.14321387     1.82443976    -0.80784935
H     -0.29523546     1.80434086     0.83248189
H      0.80879385    -0.54775813    -0.52569997
H     -0.00950202    -1.63304235     1.57081968
H     -1.68303950    -0.09478197     2.64327264
H     -1.40286397    -1.67693189    -0.51249446
      13
Molecule       3089 -1286.08944187   OC1C(O)C1C#C
O      0.07114139     1.32925854     0.35669522
C      0.03932795    -0.04636128     0.11905768
C     -0.39349231    -0.86022567     1.29976944
O     -0.66697769    -0.19674255     2.47684671
C     -1.33456023    -0.73039786     0.08171114
C     -2.48208829     0.11645908     0.13458141
C     -3.40269890     0.89320108     0.16159638
H     -0.72106097     1.72406300    -0.03407795
H      0.81106094    -0.40144750    -0.55907837
H      0.03871907    -1.84363708     1.45663279
H     -0.49091547     0.73984537     2.29873724
H     -1.41304919    -1.60748704    -0.55377311
H     -4.24633712     1.53647383     0.20885615
      12
Molecule       3090 -1203.14524025   OC1C(O)C1C#N
O      0.10325805     1.35676733    -0.00978610
C      0.01733578    -0.01531770    -0.01885503
C     -0.42508528    -0.71646136     1.22465575
O     -0.71709970     0.15577597     2.26947735
C     -1.35838915    -0.72065796     0.00140158
C     -2.55365250     0.05772867     0.08962091
N     -3.51789271     0.68672534     0.21200194
H     -0.18294317     1.64776950     0.86899602
H      0.76376297    -0.48092926    -0.65384783
H      0.01667450    -1.66670994     1.51651168
H     -1.63109673     0.03226443     2.55245795
H     -1.44665646    -1.65176578    -0.54802889
      17
Molecule       3091 -1634.74060545   CC1C(C)C1C=O
C     -0.04609556     1.56293284     0.14007926
C      0.08521432     0.06236314    -0.02405010
C      0.55666696    -0.60086924    -1.27956195
C      0.95738335     0.15115452    -2.53246874
C      1.43861438    -0.66483067    -0.02316134
C      2.71651573     0.06981652     0.06869950
O      3.68889235    -0.34714078     0.65425132
H      0.69010788     2.12603087    -0.43689446
H     -1.03829479     1.89109586    -0.18817649
H      0.06840972     1.85114881     1.19009776
H     -0.67589620    -0.48718790     0.52419460
H      0.08311148    -1.55495794    -1.49711493
H      1.40017468     1.12760851    -2.32644888
H      1.68446683    -0.42342282    -3.11550261
H      0.08016410     0.31793366    -3.16695681
H      1.47722954    -1.61761933     0.49466404
H      2.75048227     1.05743512    -0.44034554
      16
Molecule       3092 -1520.26217049   CC1C(C)N1C=O
C      0.10371320     1.42083530     0.34346847
C     -0.07711887    -0.02634337    -0.05057961
C      0.63862673    -0.67957114    -1.21665936
C      1.60722074     0.05353071    -2.11621783
N      0.97203504    -1.00098251     0.15890098
C      2.15964275    -0.84229839     0.83125793
O      2.28565705    -0.29283146     1.90183201
H      1.07680948     1.81707543     0.04821638
H     -0.67617396     2.03203160    -0.12217182
H      0.02615751     1.52614011     1.42862893
H     -1.07060960    -0.41831388     0.16767721
H      0.09085619    -1.47498347    -1.72258827
H      2.15260381     0.83848812    -1.58722955
H      2.34254745    -0.63909851    -2.53830408
H      1.06914394     0.51211769    -2.95241166
H      2.99569888    -1.35313845     0.31341447
      16
Molecule       3093 -1505.33434774   CC1C(C=O)N1C
C      0.10043434     1.50528387    -0.80092840
C      0.15288564     0.03889978    -0.43827694
C      0.87407926    -1.00641245    -1.28663400
C      1.57157275    -0.61528532    -2.53507888
O      2.24631198     0.37673408    -2.71241305
N      1.32277058    -0.62914042     0.06527685
C      2.58182388     0.08415254     0.26963876
H      0.10080353     2.11502531     0.10950458
H      0.93834539     1.80908850    -1.42824850
H     -0.82861945     1.71860130    -1.33887517
H     -0.76723563    -0.33248653     0.01493274
H      0.43752080    -2.00237954    -1.33983034
H      1.42738447    -1.34885699    -3.36006498
H      2.85400287     0.78433652    -0.52487560
H      2.50954085     0.62041757     1.22098792
H      3.38039070    -0.65788240     0.36275858
      15
Molecule       3094 -1447.77604169   CC1C(O)C1C=O
C     -0.04681587     1.56892373    -0.14065901
C      0.04186255     0.06179842    -0.01896877
C      1.32508049    -0.66272627    -0.19762971
O      2.45194643     0.11696617    -0.45237332
C      0.68002259    -0.63958934     1.19817927
C      1.30259238     0.13397146     2.29190898
O      1.25719169    -0.19602473     3.45509746
H      0.90602113     2.05336169     0.07588535
H     -0.32542715     1.83990510    -1.16417988
H     -0.80781275     1.97539671     0.53251462
H     -0.83544299    -0.46404339    -0.38507710
H      1.30795151    -1.62610900    -0.70649511
H      3.22403133    -0.33951440    -0.10183645
H      0.20658369    -1.55494261     1.53755025
H      1.84083390     1.05373924     1.98327375
      13
Molecule       3095 -1258.53361855   OC1C(O)C1C=O
O      0.04430610     1.35875815    -0.03448394
C     -0.02801072    -0.02653412    -0.01522360
C     -0.41565099    -0.68961354     1.26431352
O     -0.75712832     0.17618388     2.31731734
C     -1.39714100    -0.73589693     0.10022076
C     -2.64988331     0.05682087     0.11310994
O     -3.68187829    -0.33170584    -0.37996909
H     -0.20619976     1.65915361     0.85099759
H      0.70162677    -0.48696572    -0.67350020
H      0.03500837    -1.63251209     1.56517390
H      0.01992933     0.27903498     2.87823940
H     -1.49590013    -1.69391533    -0.39862183
H     -2.58599185     1.05029136     0.59808518
      19
Molecule       3096 -1750.07684586   CC1C(C)C1CO
C     -0.24221123     1.01005629    -1.76065424
C     -0.00701435    -0.19306765    -0.87154963
C      1.36198110    -0.60433262    -0.36803428
C      2.63881129     0.12954575    -0.72660947
C      0.32496205    -0.06758192     0.60152748
C      0.45013751     1.27050576     1.28064514
O     -0.86688548     1.74748066     1.54423116
H      0.45191961     1.82957021    -1.55997058
H     -0.13048641     0.74100448    -2.81693505
H     -1.25444642     1.40091346    -1.61573112
H     -0.66927376    -1.02240550    -1.10864370
H      1.51224156    -1.67935557    -0.29868205
H      2.49830817     1.20739976    -0.83373135
H      3.40886856    -0.02621598     0.03748625
H      3.03996874    -0.24047390    -1.67691758
H     -0.14127147    -0.80697930     1.24773432
H      1.01881206     1.15414974     2.21761883
H      1.00535887     1.98497915     0.65712510
H     -0.79131470     2.56294823     2.04905394
      18
Molecule       3097 -1620.16042294   CC1C(CO)N1C
C     -0.07713044     1.54879923     0.65454149
C      0.04945794     0.08951110     0.26464445
C      0.38693284    -0.38432271    -1.11634338
C      0.65242080     0.55444464    -2.26614894
O      1.55740479    -0.10338418    -3.14706521
N      1.32273930    -0.57874184    -0.00868515
C      2.58182562     0.14998420     0.02879666
H      0.56812508     2.21590136     0.08118825
H     -1.11028556     1.88375276     0.51212581
H      0.16603366     1.68183019     1.71466010
H     -0.63247468    -0.54509502     0.83213910
H     -0.06321372    -1.31641659    -1.45898165
H     -0.30408126     0.77120291    -2.76916448
H      1.06428481     1.51331781    -1.92598844
H      1.68690846     0.45892551    -3.91672068
H      2.53168734     1.21429814    -0.24234502
H      2.99354843     0.08477427     1.04130558
H      3.28000872    -0.33485957    -0.65919868
      17
Molecule       3098 -1565.67440326   CC1C(O)C1CO
C      0.02993511     1.58200721    -0.16771474
C      0.03518103     0.07689423     0.00067333
C      1.33111533    -0.70414054     0.02421258
O      2.55698452    -0.01895068     0.08728131
C      0.50071485    -0.62061512     1.27398929
C      1.05692876     0.13164773     2.46987203
O      2.20644563    -0.50321893     3.00848722
H      0.97179832     2.02964316     0.15699151
H     -0.11459075     1.84607751    -1.22146446
H     -0.78087679     2.04883398     0.40122854
H     -0.78453641    -0.42367828    -0.50909444
H      1.37915407    -1.65323166    -0.50792104
H      2.77041331     0.31928876    -0.78840171
H     -0.02927292    -1.53138036     1.53762863
H      1.27091713     1.17564554     2.20952278
H      0.31350404     0.14728110     3.27376829
H      2.87001294    -0.47942098     2.30904781
      21
Molecule       3099 -1939.52007202   CCC1C(C)C1C
C     -2.03949353     0.47723820     1.80319873
C     -1.18057486    -0.48929800     0.97760408
C      0.09966996    -0.87931860     1.69159329
C      0.19183050    -2.04434997     2.66190769
C     -0.98226599    -2.94019154     2.99922906
C      0.91810208    -2.10407669     1.33149612
C      0.53149880    -3.05798229     0.21972270
H     -1.48437281     1.39130100     2.04171922
H     -2.94458520     0.76931691     1.26100325
H     -2.34545509     0.02185987     2.75071676
H     -1.77452298    -1.37346657     0.72618369
H     -0.92647533    -0.01875686     0.01820332
H      0.68954341    -0.00918446     1.97578126
H      0.83665359    -1.86700189     3.51990754
H     -1.64522590    -3.11387923     2.14847849
H     -0.63647561    -3.92089270     3.34576069
H     -1.58907436    -2.50483947     3.80132498
H      1.99458502    -1.96189301     1.39906569
H     -0.54790423    -3.20620897     0.14122469
H      0.87977903    -2.68654602    -0.75074737
H      0.98542097    -4.04318990     0.37624387
      19
Molecule       3100 -1753.05877085   CCC1C(C)C1O
C     -0.27288274     1.46332860    -0.08790551
C      0.12788013    -0.00520252     0.10487478
C      0.76981282    -0.59323412    -1.13603592
C      0.92029949    -2.09160004    -1.35558383
C      0.45709060    -3.11764401    -0.34260754
C     -0.06511412    -1.30904812    -2.18098661
O     -1.42068649    -1.55876921    -1.92868210
H      0.59509341     2.08177230    -0.34179306
H     -0.99988869     1.57425367    -0.90077314
H     -0.72301046     1.87656854     0.82020510
H      0.82286120    -0.08285184     0.95069974
H     -0.75622894    -0.58884793     0.37673773
H      1.58242470     0.01344940    -1.53226397
H      1.82464397    -2.38030371    -1.88563859
H     -0.53465534    -2.88321980     0.04663367
H      0.39977599    -4.10931857    -0.80398457
H      1.15373166    -3.18339684     0.50028854
H      0.16919040    -1.14046268    -3.23221775
H     -1.90142348    -0.73211960    -2.04069039
      20
Molecule       3101 -1809.99333249   CCC1C(C)N1C
C     -5.93018007     2.04218047     0.44128554
C     -4.89429479     1.82700421    -0.66953513
C     -4.08582831     0.56326578    -0.44179257
C     -4.45049858    -0.77096592    -1.02090072
C     -5.65678072    -0.99737255    -1.90824004
N     -3.24156410    -0.06635046    -1.45998583
C     -3.15266459     0.49299190    -2.79988794
H     -6.47260900     2.98201636     0.30049878
H     -6.66298286     1.22893303     0.46110180
H     -5.45046711     2.07817078     1.42545860
H     -5.39886789     1.81245574    -1.63929643
H     -4.20792065     2.68384199    -0.69741540
H     -3.61711884     0.55412340     0.54463422
H     -4.21513334    -1.64678404    -0.41462451
H     -5.96976992    -0.10751568    -2.45714936
H     -5.45401449    -1.78599475    -2.64179417
H     -6.50686023    -1.32725731    -1.30127157
H     -4.08320561     0.90233581    -3.21794093
H     -2.40777861     1.29572708    -2.79610256
H     -2.79554395    -0.28612607    -3.48163029
      17
Molecule       3102 -1566.27367480   CCC1C(O)C1O
C     -0.31856232     1.36903878     0.07977881
C      0.25054717    -0.04257069    -0.11083924
C      0.88483496    -0.60218733     1.14494720
C      0.05257384    -1.27299421     2.22778801
O     -1.30214942    -1.55851527     1.98976188
C      0.98114657    -2.09974912     1.37817768
O      0.40262470    -2.98174143     0.46751889
H      0.45794319     2.07104507     0.40257048
H     -0.74973349     1.75234163    -0.85033464
H     -1.10629934     1.38899152     0.84277175
H     -0.53293174    -0.72141088    -0.45913674
H      1.00387090    -0.02706691    -0.90776584
H      1.72145298    -0.01994966     1.52670793
H      0.29283564    -1.08805511     3.27313339
H     -1.77848960    -0.73349293     1.85330301
H      1.88897013    -2.49725563     1.82336283
H     -0.54501966    -2.98194895     0.66145755
      20
Molecule       3103 -1811.91037391   CCN1C(C)C1C
C      0.10192934     2.23658245     1.21275616
C     -0.68684603     0.94169509     1.40477960
N      0.21529639    -0.14239057     1.77843754
C     -0.23126368    -1.53784792     1.74422048
C     -1.63408554    -1.95585362     1.35519330
C      0.78514569    -1.03839426     0.76400952
C      0.51840824    -0.91443717    -0.72173252
H      0.80720159     2.14661509     0.38015520
H     -0.57100202     3.07254125     0.99626723
H      0.67576627     2.47081863     2.11363554
H     -1.40107076     1.06579924     2.22806634
H     -1.28493546     0.74420078     0.50219265
H      0.14937795    -2.11157403     2.59066497
H     -2.01557033    -1.43704637     0.47411598
H     -1.65777889    -3.03064865     1.14461137
H     -2.33316424    -1.76919194     2.17821898
H      1.82645841    -1.28509017     0.97515505
H     -0.53003821    -0.73672123    -0.96648419
H      1.10499796    -0.09679135    -1.15540870
H      0.82166561    -1.83752628    -1.22781769
      19
Molecule       3104 -1747.17837962   COC1C(C)C1C
C      0.00464761     1.19711576    -0.36932319
O     -0.11580455     0.04602773     0.44179408
C     -1.32637071    -0.62088737     0.25882199
C     -1.42661877    -1.72198390    -0.78150498
C     -0.26887532    -2.04002662    -1.70386518
C     -1.38185162    -2.05343928     0.70616875
C     -0.18636362    -2.71822874     1.35613699
H      0.97147503     1.65277260    -0.14190422
H     -0.03551057     0.95127467    -1.43962325
H     -0.79119683     1.92607845    -0.15215106
H     -2.20047940     0.01207108     0.42489041
H     -2.40446921    -1.83182067    -1.24474058
H      0.68511836    -1.72773297    -1.27356508
H     -0.20905739    -3.11386849    -1.91336175
H     -0.38369358    -1.52482674    -2.66395252
H     -2.33474234    -2.35785419     1.13229902
H      0.75448136    -2.28346805     1.01580595
H     -0.22595229    -2.59587529     2.44380195
H     -0.16851849    -3.79262271     1.14287335
      17
Molecule       3105 -1559.31396728   COC1C(C)C1O
C     -0.00039835     1.19082362     0.46752454
O     -0.06056797    -0.01296743    -0.28366236
C     -1.32213223    -0.61849613    -0.21795817
C     -1.40699948    -2.05565617    -0.67643992
C     -0.22411231    -2.77192107    -1.28902861
C     -1.45415848    -1.72285829     0.80711233
O     -0.34768318    -1.98165536     1.61800745
H      1.01605718     1.57873335     0.36947547
H     -0.70682324     1.93642645     0.07545144
H     -0.22583932     1.01999033     1.52882324
H     -2.15163464     0.05903171    -0.42100436
H     -2.36766724    -2.31637932    -1.11456630
H      0.70536483    -2.53673541    -0.76826586
H     -0.36804520    -3.85588047    -1.23812248
H     -0.09665687    -2.49491461    -2.34036688
H     -2.38464545    -1.85799125     1.34955502
H      0.36886719    -1.42646239     1.28281206
      15
Molecule       3106 -1372.96812785   COC1C(O)C1O
C     -0.41387806     0.94654933     0.04421824
O      0.61890497    -0.02412179    -0.09953150
C      1.02347317    -0.59618467     1.10156040
C      0.12349307    -1.62790091     1.77768298
O     -1.11870255    -1.91544275     1.22406490
C      1.33415696    -2.06912460     0.97895225
O      1.02224312    -2.66432694    -0.24977046
H     -0.07359729     1.79053341     0.65978995
H     -0.64377014     1.31127278    -0.95949130
H     -1.30634905     0.50044041     0.49305279
H      1.65773014     0.03241098     1.72784167
H      0.14420794    -1.68867298     2.86260979
H     -0.93558523    -2.50581305     0.47633490
H      2.20845408    -2.49567256     1.46074532
H      0.93131356    -1.93637219    -0.88249928
      15
Molecule       3107 -1377.54643694   OCC1C(O)C1O
O      0.16712442     1.10234315    -0.53424552
C     -0.02548469     0.00531740     0.34615850
C     -1.41881611    -0.58927215     0.25017148
C     -1.87695764    -1.18406981    -1.05942701
O     -0.88897723    -1.21218975    -2.07069419
C     -1.62391640    -2.09460917     0.11508221
O     -0.52931598    -2.95451159     0.04422588
H      0.05268892     0.75325787    -1.42544250
H      0.72552206    -0.77858260     0.18395864
H      0.13453999     0.39400943     1.35640026
H     -2.18977366    -0.04938776     0.79216475
H     -2.88500578    -0.98528501    -1.41496505
H     -1.19024961    -1.79801512    -2.77346631
H     -2.46171829    -2.55260898     0.63171589
H     -0.08115200    -2.75611388    -0.78918526
      15
Molecule       3108 -1519.51731675   C#CC12CC1CC2
C      0.04030897    -1.21485059    -0.03413187
C      0.03335443    -0.01075215    -0.01031701
C      0.00829949     1.40989492     0.04469529
C      0.27730639     2.28373378    -1.16268902
C      1.17637449     2.42938909     0.02431174
C      0.49200615     3.25997594     1.11342749
C     -0.69766730     2.24654258     1.13132991
H      0.04791523    -2.27587930    -0.06136329
H      0.70122529     1.76192997    -2.01348052
H     -0.42980329     3.07023852    -1.41958574
H      2.23606015     2.21404386    -0.03624251
H      1.04016387     3.26486837     2.05746157
H      0.25654697     4.29397095     0.84127758
H     -1.68585888     2.62966476     0.85863143
H     -0.77545500     1.71367996     2.08017252
      13
Molecule       3109 -1324.81869879   C#CC12CC1CO2
C      0.01267743    -1.16502846     0.04106350
C      0.03490931     0.03777687     0.02851258
C      0.05150514     1.45736443     0.00914304
C      0.26737775     2.32476180    -1.20236166
C      1.18070670     2.48814429    -0.01291926
C      0.41431227     3.14720711     1.12458456
O     -0.67481554     2.19130775     1.00928401
H     -0.00764613    -2.22663582     0.05567367
H      0.71347658     1.82607994    -2.05611724
H     -0.48168171     3.07693501    -1.43509998
H      2.24917989     2.33129001    -0.05968114
H      0.90568576     3.05013336     2.09873918
H      0.07691944     4.17960397     0.97717585
      13
Molecule       3110 -1325.37592719   C#CC12CC1OC2
C      0.01691769    -1.22639665    -0.03190591
C      0.02084121    -0.02267494    -0.01340549
C      0.00312405     1.39498933     0.02340977
C      0.27794571     2.29249796    -1.18208980
C      1.12103245     2.44353741     0.03548597
O      0.46913597     3.23887161     1.01805346
C     -0.59873953     2.26220236     1.13598209
H      0.01875287    -2.28784838    -0.04928187
H      0.73863480     1.77252792    -2.01524963
H     -0.42754080     3.07591252    -1.44581543
H      2.19903829     2.34492866     0.08450761
H     -1.58856951     2.69673878     0.95657963
H     -0.56849386     1.77565851     2.11571240
      14
Molecule       3111 -1394.55508110   C#CC12CCC1N2
C      0.02211526    -1.21187598     0.04236319
C      0.04222645    -0.00925812     0.02377908
C      0.03643628     1.41402393    -0.05256922
C     -0.71692708     2.25294484    -1.10868111
C      0.45104575     3.29253313    -1.08476296
C      1.16057067     2.43538211    -0.02979305
N      0.32689516     2.21795639     1.13905301
H      0.01208598    -2.27305712     0.07472888
H     -0.80014237     1.74419477    -2.07056004
H     -1.71027595     2.59646996    -0.80294526
H      0.98369471     3.33577797    -2.03721633
H      0.20928916     4.31354923    -0.77163003
H      2.22756690     2.27505402     0.07285947
H     -0.36178052     2.95645027     1.27984718
      13
Molecule       3112 -1330.17449210   C#CC12CCC1O2
C      0.02145383    -1.21065096     0.09181173
C      0.05777138    -0.01084047     0.01737567
C      0.06194856     1.40438481    -0.11907953
C     -0.72466672     2.27160588    -1.12401801
C      0.43921588     3.32109287    -1.06578843
C      1.15288935     2.41084231    -0.05913987
O      0.27400315     2.22443439     1.04757277
H     -0.00295076    -2.26949800     0.16972427
H     -0.82054439     1.80237005    -2.10475633
H     -1.70546239     2.59339580    -0.76888218
H      0.96837094     3.41030115    -2.01698388
H      0.19197326     4.31540091    -0.68788092
H      2.21350576     2.27750529     0.12152215
      14
Molecule       3113 -1391.45392930   C#CC12CN1CC2
C      0.08168364    -1.19096793     0.02046977
C      0.03114732     0.01108794    -0.00550630
C     -0.07493530     1.43152378    -0.01540107
C      0.27894819     2.27364177    -1.18587461
N      1.13731336     2.39054294    -0.00204862
C      0.36881730     3.25941596     0.95992523
C     -0.81886746     2.26831517     1.03299336
H      0.13810121    -2.25109235     0.03809603
H      0.76687313     1.77651844    -2.01781828
H     -0.36893070     3.10546958    -1.46052874
H      0.92111998     3.35483177     1.89592204
H      0.16146206     4.25878535     0.56333141
H     -1.81284702     2.62204068     0.74558776
H     -0.88576143     1.76299621     1.99700304
      14
Molecule       3114 -1437.34181424   N#CC12CC1CC2
N      0.07106304    -1.16542786    -0.05443556
C      0.04513117    -0.00801829    -0.02154540
C      0.00595349     1.41496440     0.03982410
C      0.28094045     2.28472261    -1.16826778
C      1.17503256     2.42941089     0.02061898
C      0.49025547     3.25315599     1.11660846
C     -0.69926227     2.23839592     1.13427136
H      0.70739637     1.76487786    -2.01893380
H     -0.43326785     3.06430450    -1.42316922
H      2.23246542     2.20406849    -0.03589134
H      1.04128456     3.25368867     2.05837951
H      0.25323751     4.28665523     0.84756038
H     -1.68784620     2.61937510     0.86339291
H     -0.77350844     1.70064936     2.08013043
      13
Molecule       3115 -1308.39489345   N#CC12CC1CN2
N      0.04383999    -1.14119086    -0.03764528
C      0.03672152     0.01514302     0.00588701
C      0.02562502     1.44559259     0.04040616
C      0.29322155     2.29256466    -1.18602428
C      1.18497063     2.45448604     0.00946858
C      0.44939448     3.21240740     1.11489591
N     -0.63216974     2.17804128     1.12524878
H      0.73367572     1.76732509    -2.02688989
H     -0.42542957     3.06494704    -1.45069274
H      2.24412625     2.23966332    -0.02186966
H      0.97753386     3.23141269     2.07209362
H      0.13278396     4.22983819     0.85875092
H     -1.55557765     2.52362073     0.87571661
      12
Molecule       3116 -1240.30384097   N#CC12CC1CO2
N      0.05139420    -1.11813590     0.03637957
C      0.04644907     0.03883255     0.03247305
C      0.04936344     1.46613178     0.01092385
C      0.27170074     2.32083230    -1.20688618
C      1.18151436     2.48764046    -0.01611969
C      0.41586570     3.14707151     1.12545583
O     -0.67363560     2.18510923     1.01024443
H      0.72017661     1.81774723    -2.05682767
H     -0.48234121     3.06615409    -1.44287810
H      2.24831576     2.32098989    -0.05992984
H      0.90661910     3.04725721     2.09845899
H      0.07451374     4.17667262     0.97657651
      13
Molecule       3117 -1307.03821798   N#CC12CC1NC2
N      0.00657900    -1.18025975    -0.08210797
C      0.00115247    -0.02237553    -0.04245134
C     -0.00254971     1.39689978     0.02521104
C      0.30174442     2.28865168    -1.17141544
C      1.15150256     2.42568544     0.04013887
N      0.45791614     3.26849103     1.02460230
C     -0.62567926     2.23493988     1.15472181
H      0.74798148     1.76321978    -2.00848570
H     -0.39260027     3.08356046    -1.42826706
H      2.22179339     2.26069439     0.05357280
H      0.98550208     3.33236308     1.88822780
H     -1.63481763     2.62138569     0.98133993
H     -0.59543151     1.70525659     2.11004437
      12
Molecule       3118 -1242.05270986   N#CC12CC1OC2
N      0.04415139    -1.17863167    -0.04806941
C      0.02604110    -0.02113281    -0.02197668
C     -0.00528602     1.39860011     0.01884937
C      0.28101924     2.29126842    -1.18566162
C      1.11833321     2.44182672     0.03407421
O      0.46945270     3.22978644     1.02013373
C     -0.60139437     2.25683358     1.14018673
H      0.74659307     1.77190804    -2.01649437
H     -0.42971832     3.06849611    -1.45092802
H      2.19443523     2.32822670     0.08663500
H     -1.59007635     2.69293343     0.96416789
H     -0.56665525     1.76612642     2.11698674
      13
Molecule       3119 -1311.27767195   N#CC12CCC1N2
N      0.04793213    -1.16373467     0.05932236
C      0.05083441    -0.00725045     0.03630991
C      0.03239249     1.42134955    -0.04868772
C     -0.71790917     2.24585734    -1.11461459
C      0.44914677     3.28750182    -1.08808446
C      1.16067145     2.43480091    -0.02868988
N      0.33170210     2.21518968     1.14049305
H     -0.79228415     1.73086412    -2.07352214
H     -1.71341768     2.58619517    -0.81539064
H      0.98454917     3.32952111    -2.03837280
H      0.20484327     4.30704163    -0.77517142
H      2.22589048     2.26189132     0.06708254
H     -0.35934156     2.94840347     1.29387106
      12
Molecule       3120 -1245.41114054   N#CC12CCC1O2
N      0.05332372    -1.16227337     0.11211135
C      0.06665445    -0.00836513     0.03588600
C      0.05552035     1.41345834    -0.11103749
C     -0.72694153     2.26388357    -1.12837695
C      0.43921762     3.31259229    -1.07199094
C      1.15414226     2.40918993    -0.05917411
O      0.27606692     2.22464517     1.04926809
H     -0.81521715     1.78446044    -2.10444976
H     -1.70937269     2.58661557    -0.78049634
H      0.97022216     3.39563480    -2.02208172
H      0.19235498     4.30771132    -0.69783541
H      2.21321231     2.26282979     0.11720089
      13
Molecule       3121 -1307.62180179   N#CC12CN1CC2
N      0.10647231    -1.14335571     0.00802819
C      0.04643098     0.01202497    -0.00937526
C     -0.07451751     1.43839765    -0.01738115
C      0.28142435     2.27207856    -1.19322188
N      1.13183276     2.38601464    -0.00547691
C      0.36504403     3.25620446     0.96186058
C     -0.82161736     2.26146508     1.03654622
H      0.77205928     1.77383908    -2.02268949
H     -0.37355898     3.09739754    -1.46729777
H      0.92124542     3.34940717     1.89500554
H      0.15664041     4.25361740     0.56374294
H     -1.81616824     2.61138732     0.74986428
H     -0.88446824     1.75334305     1.99897981
      15
Molecule       3122 -1497.00102199   O=CC12CC1CC2
O     -0.14059040     0.00792742     0.07380074
C     -0.01086581     1.20544009    -0.03775932
C      1.26970343     1.91199590     0.00640797
C      1.36558117     3.38734634     0.33960736
C      1.77069868     2.97404358    -1.02767331
C      3.15113745     2.30555987    -1.02917805
C      2.65348716     1.25954604     0.02115545
H     -0.89239298     1.86887642    -0.20643070
H      0.41481008     3.90702277     0.41364629
H      2.10687704     3.70184730     1.07055043
H      1.23677407     3.32030113    -1.90447717
H      3.39789908     1.84524617    -1.98745155
H      3.98166419     2.95160483    -0.72762896
H      3.16215176     1.25362921     0.98948345
H      2.62667057     0.24120335    -0.36852209
      13
Molecule       3123 -1300.74429801   O=CC12CC1CO2
O     -0.04322506    -0.01537671     0.01652882
C      0.03779783     1.18133969    -0.10064400
C      1.28551353     1.95386953    -0.06171989
C      1.37084373     3.40492757     0.36203580
C      1.80539220     3.03603820    -1.02190725
C      3.10172996     2.23333393    -0.95829700
O      2.55335933     1.32519856     0.03586314
H     -0.85969327     1.82582122    -0.25171781
H      0.42633561     3.93609279     0.42428870
H      2.09915576     3.65341302     1.12844065
H      1.34003570     3.42716527    -1.91629927
H      3.32645590     1.69441714    -1.88421007
H      3.99649272     2.75291185    -0.59785506
      13
Molecule       3124 -1302.12230880   O=CC12CC1OC2
O     -0.11155080    -0.01772541     0.04317478
C     -0.02537778     1.18780449    -0.00691760
C      1.23952784     1.92153625     0.01937343
C      1.36634372     3.40890419     0.33919194
C      1.80196290     2.94632232    -0.99624016
O      3.08795752     2.35553909    -0.97845274
C      2.62995720     1.30687993    -0.07240831
H     -0.93150397     1.83123983    -0.08710871
H      0.41800366     3.93820898     0.36656945
H      2.10232679     3.72963064     1.07077495
H      1.40373375     3.28653423    -1.94547080
H      3.22637729     1.26217928     0.84448355
H      2.62835061     0.33649433    -0.57541696
      14
Molecule       3125 -1372.53326379   O=CC12CCC1N2
O     -0.52297385     0.65013975     0.67053743
C      0.22162134     0.93330616    -0.23782454
C      1.35338028     1.86680035    -0.11004316
C      1.78126133     2.63221877     1.14721140
C      2.09554849     3.87958421     0.25760421
C      1.66507761     3.08485098    -0.98436295
N      2.39461385     1.85065266    -1.13912454
H      0.09830900     0.51718522    -1.26120773
H      0.94643524     2.79784359     1.82928255
H      2.61174602     2.18908015     1.70491468
H      1.43705258     4.72254405     0.47577327
H      3.13000948     4.23752936     0.24079109
H      1.11559607     3.46061427    -1.84023447
H      3.32890539     1.87801219    -0.73389809
      13
Molecule       3126 -1303.79022897   O=CC12CCC1O2
O      0.01632390     0.08653342    -0.60108362
C      0.14866114     1.00073857     0.17239561
C      1.27395816     1.96255969     0.16245190
C      1.64253321     3.05217429     1.18454994
C      2.12719028     3.95468847    -0.00241946
C      1.74292665     2.82531944    -0.96660305
O      2.44997848     1.66049382    -0.59013512
H     -0.60345261     1.21187492     0.96635791
H      0.77136765     3.46833021     1.69607508
H      2.39259022     2.75425822     1.91974762
H      1.51718681     4.85203807    -0.12433618
H      3.18508299     4.22541641    -0.01889258
H      1.37176585     2.87548038    -1.98435246
      14
Molecule       3127 -1368.24360906   O=CC12CN1CC2
O     -0.12176691     0.00385531     0.05386183
C      0.01246603     1.18882656    -0.13494259
C      1.28185990     1.91289104     0.05553226
C      1.33095697     3.36973576     0.35681234
N      1.74104769     2.96710852    -0.98115301
C      3.13266721     2.39189303    -0.83275969
C      2.66528203     1.28303661     0.14463094
H     -0.82825445     1.82949308    -0.48441045
H      0.38999317     3.91233913     0.37107602
H      2.07451625     3.72405260     1.06925171
H      3.47825259     2.01865343    -1.79742876
H      3.85206622     3.12244264    -0.44946224
H      3.11965537     1.24963413     1.13786937
H      2.69066893     0.28375594    -0.29078236
      19
Molecule       3128 -1800.40498780   CCC12CC1CC2
C     -0.23458555     1.51750732    -0.01982163
C      0.09653168     0.02075847     0.06408251
C      0.79414323    -0.49590722    -1.16467254
C      0.05843016    -0.94297390    -2.40046806
C      0.95705379    -1.92515651    -1.69585446
C      2.41759027    -1.64991897    -2.06750519
C      2.25550870    -0.18668643    -1.53854745
H      0.67274090     2.11517711    -0.15872583
H     -0.90024369     1.72563286    -0.86392598
H     -0.72625930     1.86664714     0.89360895
H      0.72558794    -0.16292277     0.94600361
H     -0.82682912    -0.55111876     0.22243003
H     -1.00629816    -1.11146902    -2.26763848
H      0.32784752    -0.56055194    -3.38368627
H      0.57197247    -2.85279201    -1.28727422
H      3.13183823    -2.22564895    -1.47447926
H      2.67258009    -1.76756412    -3.12640391
H      2.41028271     0.62301423    -2.25972064
H      2.88309276     0.00575166    -0.66382450
      17
Molecule       3129 -1609.67034715   CCC12CC1CO2
C     -0.11585037     1.51274473    -0.05433682
C      0.10204197    -0.00391011     0.04081509
C      0.71785906    -0.56410013    -1.20249558
C      0.01217571    -0.99471835    -2.45373025
C      0.95596052    -1.95580693    -1.75109570
C      2.38524843    -1.48336179    -1.97461898
O      2.05540527    -0.14096251    -1.52686014
H      0.83153828     2.02443132    -0.24643121
H     -0.80303063     1.76103929    -0.86947182
H     -0.53431359     1.90736053     0.87618753
H      0.75138617    -0.23181664     0.89496411
H     -0.85167521    -0.51489566     0.21831763
H     -1.04058202    -1.23562037    -2.34040597
H      0.28495923    -0.55437983    -3.40942689
H      0.65034488    -2.92551926    -1.38165740
H      3.11504505    -1.94476491    -1.29929030
H      2.77301613    -1.49570371    -3.00073255
      17
Molecule       3130 -1606.78756865   CCC12CC1OC2
C     -0.22368972     1.53492088    -0.01949326
C      0.09371876     0.03515012     0.06942026
C      0.77113591    -0.49476156    -1.16280316
C      0.04010889    -0.94011979    -2.41962217
C      0.96440872    -1.88776748    -1.71808541
O      2.32017186    -1.64187939    -2.10072730
C      2.24763510    -0.31123196    -1.52107711
H      0.68849756     2.12563600    -0.15668124
H     -0.88522312     1.74570449    -0.86587093
H     -0.71487462     1.88901963     0.89196414
H      0.72872473    -0.15409986     0.94515520
H     -0.83395596    -0.52562844     0.23813770
H     -1.02064452    -1.12652655    -2.27635317
H      0.31426301    -0.55934285    -3.40024429
H      0.70935574    -2.87585527    -1.35105562
H      2.51277519     0.47298411    -2.24052389
H      2.89972399    -0.24142318    -0.64134149
      17
Molecule       3131 -1615.07885126   CCC12CCC1O2
C     -0.26887442     1.50281961     0.11267981
C      0.09798195     0.02555507    -0.08887356
C      0.90933326    -0.52195847     1.04369669
C      2.37733236    -0.22279446     1.41698235
C      2.45405671    -1.64636430     2.07290520
C      0.98718347    -1.85312001     1.67498670
O      0.23455062    -0.79408145     2.28485704
H      0.62704932     2.12806586     0.18712758
H     -0.86780621     1.87501816    -0.72354129
H     -0.84668537     1.63313578     1.03232869
H     -0.81292116    -0.57597943    -0.18433072
H      0.66237858    -0.09568761    -1.02213905
H      3.03395551    -0.12633527     0.54843110
H      2.52043111     0.63336924     2.08017022
H      3.14359809    -2.31266149     1.54887264
H      2.65198379    -1.68649749     3.14658404
H      0.45476439    -2.77416905     1.46302665
      17
Molecule       3132 -1606.83463186   COC12CC1CC2
C     -0.24466200     1.33550622    -0.06515170
O      0.18777212    -0.00375496     0.10280042
C      0.76733912    -0.53755055    -1.02788261
C     -0.05132002    -1.03518712    -2.18850238
C      0.83237247    -2.00082068    -1.42367110
C      2.28835689    -1.82541842    -1.87437083
C      2.23189236    -0.32150150    -1.43713036
H      0.59401398     2.00917349    -0.29182156
H     -0.98683188     1.41939327    -0.87141866
H     -0.70063700     1.64521180     0.87791083
H     -1.11042743    -1.13022834    -1.97067782
H      0.18189657    -0.76504968    -3.21698357
H      0.41909356    -2.86707024    -0.92229864
H      3.00101317    -2.40408778    -1.28326117
H      2.47795395    -2.01289057    -2.93620512
H      2.42828913     0.43435174    -2.20441687
H      2.86933899    -0.12650871    -0.57158258
      15
Molecule       3133 -1411.82978927   COC12CC1OC2
C     -0.26278902     1.34340832    -0.06149672
O      0.22112677     0.01879509     0.11138615
C      0.75674596    -0.52444945    -1.02899253
C     -0.07178521    -1.00577971    -2.20542205
C      0.83391606    -1.95866214    -1.46711118
O      2.18272326    -1.82148613    -1.92399629
C      2.23153886    -0.45178161    -1.43509279
H      0.54558788     2.04049539    -0.32238506
H     -1.03122461     1.38833131    -0.84472791
H     -0.69914452     1.64786230     0.89196076
H     -1.12595403    -1.11887744    -1.96930972
H      0.15723813    -0.72210428    -3.22935630
H      0.53419013    -2.89576399    -1.01416186
H      2.52946975     0.25964439    -2.21376529
H      2.90034037    -0.37336717    -0.57053666
      17
Molecule       3134 -1611.87980799   OCC12CC1CC2
O      0.17471695     1.36313919     0.16226502
C      0.06850717    -0.02384708    -0.14042141
C     -1.34669222    -0.51479818    -0.11583626
C     -2.02904480    -0.94511379     1.16116495
C     -1.89775043    -1.93706240     0.03822033
C     -2.96243736    -1.66341990    -1.03081448
C     -2.41304392    -0.20590724    -1.17954293
H     -0.27761340     1.50334440     1.00098242
H      0.49711879    -0.13281945    -1.14344637
H      0.68234998    -0.63294793     0.54441662
H     -1.36968652    -1.11615531     2.00760222
H     -3.00562898    -0.54691817     1.42994215
H     -1.35256997    -2.86506837     0.16682031
H     -2.82205216    -2.25275367    -1.93947681
H     -4.00231216    -1.77056142    -0.70472069
H     -3.10242405     0.61168660    -0.94704590
H     -1.98101438    -0.02305970    -2.16650660
      15
Molecule       3135 -1419.27267908   OCC12CC1CO2
O      0.59477429     0.37005398     0.76340629
C     -0.12696132     0.20350468    -0.44340578
C     -1.45898784    -0.46575117    -0.24150864
C     -2.27956384    -0.50362240     1.01138288
C     -1.91735336    -1.79907505     0.30215290
C     -2.72094593    -1.89788803    -0.98661963
O     -2.30467774    -0.56323748    -1.39564543
H      0.13619006     1.03498384     1.28683363
H     -0.29941141     1.16060769    -0.96177813
H      0.50375578    -0.40592409    -1.09899234
H     -1.73185620    -0.34907690     1.93537157
H     -3.30040469    -0.12986410     1.00054980
H     -1.36139394    -2.59451048     0.77881736
H     -2.34116845    -2.64798057    -1.68934698
H     -3.81111521    -1.98431430    -0.90596416
      15
Molecule       3136 -1417.95930176   OCC12CC1OC2
O      0.17109391     1.38312271     0.15124621
C      0.07806154    -0.01108119    -0.11682057
C     -1.33227827    -0.51141806    -0.08431502
C     -2.04931979    -0.94662681     1.18832246
C     -1.92881879    -1.89657364     0.03860842
O     -2.93638516    -1.64171131    -0.93973669
C     -2.38244046    -0.31701610    -1.17735526
H     -0.24951707     1.53866618     1.00369595
H      0.50838950    -0.14267121    -1.11593669
H      0.69439612    -0.59823934     0.58335217
H     -1.39105261    -1.14671148     2.02958414
H     -3.02619117    -0.54694737     1.44703448
H     -1.49071009    -2.88761185     0.07680262
H     -3.12560530     0.47721374    -1.04453132
H     -1.95031321    -0.25713190    -2.18317284
      16
Molecule       3137 -1490.00617394   OCC12CCC1N2
O      0.09059969     1.35802587    -0.28928299
C      0.05338694     0.05392698     0.27331073
C     -1.33697575    -0.50696134     0.28541939
C     -2.46847646    -0.20078256     1.28235656
C     -2.99731882    -1.66156092     1.08060629
C     -1.85634680    -1.90468419     0.08194682
N     -1.89088640    -0.92890976    -1.00469783
H     -0.25411622     1.27252918    -1.18559765
H      0.71383085    -0.63775093    -0.27091660
H      0.43643846     0.15362328     1.29447249
H     -2.11018394    -0.02818596     2.30014317
H     -3.13518550     0.62178531     1.00464032
H     -2.91147645    -2.26137613     1.98963220
H     -4.00903684    -1.78075855     0.67849661
H     -1.32571085    -2.83496421    -0.08865322
H     -2.82938176    -0.56750970    -1.16859887
      15
Molecule       3138 -1426.00773821   OCC12CCC1O2
O      0.09968795     1.36626236    -0.31860600
C      0.09414363     0.00939912     0.09871161
C     -1.29691266    -0.51417607     0.25922139
C     -2.34652821    -0.21839410     1.34495227
C     -2.98500559    -1.62026832     1.04139658
C     -1.91002339    -1.82324149    -0.03566716
O     -2.03429876    -0.73683807    -0.96169290
H     -0.39505143     1.40346707    -1.14498745
H      0.63896609    -0.63635859    -0.60658644
H      0.62211146    -0.01559421     1.05769579
H     -1.92131996    -0.15907148     2.34961426
H     -2.96672617     0.66031271     1.15845241
H     -2.89208874    -2.31446513     1.87978496
H     -4.01259610    -1.62813358     0.67145549
H     -1.47733203    -2.74357323    -0.41298339
      16
Molecule       3139 -1485.39899941   OCC12CN1CC2
O      0.23641483     1.33433789     0.12080227
C      0.03036127    -0.04190724    -0.17212336
C     -1.41554392    -0.43161187    -0.06166121
C     -2.02243717    -0.93538327     1.19213033
N     -1.86310756    -1.88058488     0.07039825
C     -2.99674113    -1.56279892    -0.87395045
C     -2.50429221    -0.10825240    -1.08653011
H     -0.08469191     1.48886738     1.01555467
H      0.38482319    -0.17961798    -1.19937719
H      0.63261558    -0.69888624     0.47452246
H     -1.35942165    -1.15592238     2.02425785
H     -3.02505194    -0.62432558     1.48137366
H     -2.92669099    -2.19137858    -1.76343020
H     -3.98519579    -1.69533211    -0.42177799
H     -3.18506130     0.71077109    -0.83934772
H     -2.10393961     0.06120215    -2.08825250
      13
Molecule       3140 -1253.08871889   N=C1NCC11CO1
N     -0.07246483     1.19259345     0.41234151
C     -0.01097762    -0.01383835     0.04557545
N      0.94671668    -0.87506699    -0.50304316
C      0.10283470    -2.08496720    -0.41529199
C     -1.01746568    -1.14733900     0.07685589
C     -2.15033114    -1.36470977     0.97417521
O     -2.32923932    -1.10367261    -0.42556346
H      0.81591206     1.67998970     0.28594208
H      1.94107814    -0.83689500    -0.33408084
H     -0.08168195    -2.56684382    -1.37951286
H      0.43511117    -2.82755036     0.31859104
H     -2.39569972    -2.37565672     1.29635459
H     -2.45511139    -0.55922110     1.63910236
      14
Molecule       3141 -1381.10567065   N=C1OCC11CC1
N     -0.08285048     1.19277538    -0.27612633
C     -0.04714592    -0.03117451    -0.00669331
O      0.99290938    -0.84118274     0.42034380
C      0.12151485    -2.01942724     0.45808816
C     -1.03588629    -1.14471664    -0.01159936
C     -2.47526253    -1.09260196     0.41575523
C     -2.12492739    -1.39740803    -1.01524185
H      0.82748286     1.63554952    -0.14761375
H      0.47266380    -2.78610851    -0.23799821
H      0.05394450    -2.42165689     1.47262691
H     -2.84159693    -1.90227570     1.03810847
H     -2.87760714    -0.11345654     0.65043649
H     -2.28729341    -0.62706447    -1.76082220
H     -2.25224068    -2.41504634    -1.36921954
      13
Molecule       3142 -1256.73392140   N=C1OCC11CN1
N     -0.09698603     1.19035404    -0.28421379
C     -0.05559758    -0.02609811     0.01562839
O      0.98011232    -0.84146095     0.43045486
C      0.11572422    -2.03041786     0.43721687
C     -1.05229848    -1.13881155     0.02745547
C     -2.47826303    -1.07324872     0.41499541
N     -2.08086544    -1.41589857    -0.95951754
H      0.81369132     1.64145973    -0.19299666
H      0.43966006    -2.75695360    -0.31128169
H      0.07680070    -2.47932172     1.43222945
H     -2.91788581    -1.89079854     0.97944416
H     -2.88871627    -0.08790972     0.61771188
H     -2.18087930    -0.60779424    -1.57143852
      12
Molecule       3143 -1190.13194889   N=C1OCC11CO1
N     -0.05689300     1.21473018    -0.27199619
C     -0.04513765    -0.00449077     0.00577669
O      0.97690646    -0.84659755     0.41644402
C      0.09933609    -2.01866050     0.44013979
C     -1.06538197    -1.10936470     0.05022585
C     -2.48081968    -1.08511977     0.41761909
O     -2.04549052    -1.37530599    -0.91813061
H      0.86811883     1.63696156    -0.18073439
H      0.39002423    -2.74928220    -0.31848452
H      0.07165232    -2.47205798     1.43354394
H     -2.90572105    -1.92551180     0.96403253
H     -2.97530696    -0.12488452     0.54716929
      15
Molecule       3144 -1504.55937354   O=C1CCC11CC1
O      0.06719330     0.09806550    -0.42871797
C      0.01070992     1.25260898    -0.10810327
C     -1.11544915     2.18664561     0.38508303
C     -0.06094777     3.34071450     0.46508647
C      1.01943703     2.36241647    -0.03007999
C      2.45979159     2.19583407     0.40389700
C      2.15379286     2.57334699    -1.00959788
H     -1.92081582     2.32795759    -0.34087259
H     -1.55770650     1.87986836     1.33686631
H     -0.26099138     4.17784755    -0.20742120
H      0.10270440     3.72905950     1.47279778
H      2.86265869     2.95468642     1.06652566
H      2.79008729     1.18267256     0.60771126
H      2.27271270     1.82096608    -1.78219896
H      2.34479430     3.59358038    -1.32563285
      14
Molecule       3145 -1379.82492382   O=C1CCC11CN1
O      0.05174755     0.15117539    -0.60018148
C      0.01404602     1.26467993    -0.15594976
C     -1.08840601     2.18337342     0.41233714
C     -0.05471688     3.35899508     0.39770904
C      1.03824305     2.36460398    -0.02717526
C      2.43670644     2.16012956     0.44680289
N      2.17017901     2.59699642    -0.92166303
H     -1.96448497     2.29313149    -0.23158639
H     -1.42415570     1.87670795     1.40711600
H     -0.26155328     4.11292194    -0.36434700
H      0.10657853     3.85371951     1.35685439
H      2.88215412     2.91370167     1.09079655
H      2.76090252     1.13790610     0.62558287
H      2.24663510     1.80837987    -1.56328837
      13
Molecule       3146 -1313.22483384   O=C1CCC11CO1
O      0.00512303     0.14220639    -0.64317846
C      0.00292465     1.25140559    -0.19915692
C     -1.07561925     2.19216549     0.38837833
C     -0.02862114     3.35080512     0.37601062
C      1.05991248     2.33750048    -0.01890057
C      2.43234750     2.16217517     0.48700063
O      2.17283735     2.56760195    -0.85456434
H     -1.95589270     2.32183824    -0.24529819
H     -1.40472117     1.88118547     1.38385938
H     -0.21146164     4.08527056    -0.41129383
H      0.12565215     3.87032765     1.32276977
H      2.85109646     2.92768058     1.13891001
H      2.83451591     1.15716183     0.60263764
      14
Molecule       3147 -1376.61333036   O=C1CNC11CC1
O      0.04181603     0.05712456    -0.27782543
C      0.00620902     1.23379291    -0.06386825
C     -1.08014759     2.25739366     0.32596423
N     -0.01422586     3.30977541     0.40370037
C      1.01082608     2.34884506    -0.05063675
C      2.43926678     2.27597206     0.42477868
C      2.14380981     2.57921489    -1.01841397
H     -1.83737190     2.40680599    -0.45223082
H     -1.58175955     2.07010789     1.28051089
H     -0.17112576     4.04576247    -0.27762069
H      2.77123786     3.09061117     1.05883195
H      2.82440063     1.29474098     0.68109897
H      2.32397842     1.81232312    -1.76443385
H      2.29099307     3.59792713    -1.36329993
      13
Molecule       3148 -1311.79222972   O=C1COC11CC1
O      0.01381257     0.02477441    -0.26233811
C     -0.00042386     1.20381845    -0.07277791
C     -1.04769348     2.27351621     0.28746846
O     -0.00451372     3.27839104     0.25688201
C      1.00175353     2.31836318    -0.07856210
C      2.40752155     2.35199344     0.44738410
C      2.14027963     2.58468555    -1.02024451
H     -1.82292384     2.44572894    -0.46766435
H     -1.50518019     2.16899515     1.27774372
H      2.66440776     3.21311292     1.05446646
H      2.84650757     1.41092032     0.76109809
H      2.39245858     1.80626912    -1.73243641
H      2.21914270     3.60081312    -1.39082769
      14
Molecule       3149 -1395.70216840   O=C1NCC11CC1
O      0.03503809     0.01838775     0.01790359
C      0.02466483     1.22078763     0.03105104
N     -0.98454826     2.16038432     0.06596186
C     -0.10161981     3.33508477     0.05239956
C      1.06467626     2.33047512     0.01653445
C      2.38001739     2.33057398     0.73857244
C      2.34416981     2.34299114    -0.76723858
H     -1.98837577     2.07043981     0.08170610
H     -0.20755507     3.96498028    -0.83734339
H     -0.16406360     3.95266258     0.95475547
H      2.67495174     3.24019603     1.25108196
H      2.66491936     1.41109670     1.23880443
H      2.60398791     1.43164137    -1.29525372
H      2.61508504     3.26077249    -1.27842149
      13
Molecule       3150 -1271.27770836   O=C1NCC11CN1
O      0.05509582     0.01882249    -0.04439157
C      0.03234298     1.22059864    -0.00004818
N     -0.97403106     2.16021116     0.00973190
C     -0.09444224     3.34118814    -0.01173057
C      1.07259089     2.33693489     0.03408595
C      2.36913722     2.32091207     0.74183291
N      2.30660163     2.39260931    -0.72801748
H     -1.97658373     2.06787609    -0.03617608
H     -0.14613118     3.92597323    -0.93477175
H     -0.19945953     3.99521106     0.85918933
H      2.73028561     3.22378134     1.22602668
H      2.66623217     1.38729434     1.21251200
H      2.49008880     1.47689205    -1.13530638
      12
Molecule       3151 -1204.92234707   O=C1NCC11CO1
O      0.00407984    -0.00034106    -0.04167216
C      0.01877549     1.19847634    -0.02952369
N     -0.96627576     2.16458430    -0.05492512
C     -0.07820005     3.33360999    -0.01439864
C      1.07910886     2.31388570     0.04702199
C      2.36899681     2.33584685     0.73415485
O      2.26669738     2.37152544    -0.69752949
H     -1.97103705     2.08978896    -0.02428405
H     -0.08936513     3.94243772    -0.92338427
H     -0.20146219     3.96856931     0.86858668
H      2.71222612     3.25783457     1.20022343
H      2.76511974     1.41069707     1.14787085
      13
Molecule       3152 -1332.34253732   O=C1OCC11CC1
O     -0.00331692     0.08840474    -0.28841001
C      0.03805622     1.24508356    -0.01557854
O     -0.98167203     2.04501919     0.46005857
C     -0.10775765     3.22264282     0.51019854
C      1.03563834     2.36553277    -0.01328654
C      2.48805871     2.28341238     0.36900937
C      2.10239401     2.62966000    -1.04026671
H     -0.47803473     4.00664873    -0.15451024
H     -0.01583130     3.59173408     1.53437114
H      2.87875134     3.07141317     1.00382488
H      2.88579149     1.29441034     0.56826090
H      2.23444137     1.87919304    -1.81187548
H      2.22882308     3.65491402    -1.37109391
      12
Molecule       3153 -1207.10545251   O=C1OCC11CN1
O      0.00825105     0.08943287    -0.31159144
C      0.04942318     1.23877299    -0.00886278
O     -0.96395566     2.04203392     0.46214029
C     -0.10004138     3.23208616     0.48599738
C      1.05654985     2.36095343     0.01458866
C      2.49113271     2.26444295     0.37057855
N      2.07122080     2.66504702    -0.97829682
H     -0.44795374     3.98093244    -0.22777558
H     -0.03578315     3.64336305     1.49495817
H      2.94485940     3.05493311     0.96124913
H      2.89766850     1.26881700     0.52683331
H      2.15672609     1.88723764    -1.63027378
      11
Molecule       3154 -1140.24996617   O=C1OCC11CO1
O     -0.01882576     0.05985778     0.25413271
C      0.02484899     1.22439561     0.03748901
O     -0.99278499     2.06134289    -0.37381736
C     -0.11639241     3.23285660    -0.44887806
C      1.02756489     2.37012715     0.07612442
C      2.13482958     2.61904711     1.00080866
O      2.34934475     2.32965174    -0.38664649
H     -0.00344735     3.57611530    -1.47914765
H     -0.47719425     4.03346053     0.19933952
H      2.35111015     3.64161203     1.30436379
H      2.43551522     1.83491168     1.69225744
      19
Molecule       3155 -1801.26655830   CC1CCC11CC1
C     -0.55590598     1.29266827     0.04639031
C      0.10099885    -0.07440566    -0.06378320
C      1.47395078    -0.18299750    -0.79447744
C      1.97609161    -1.14387138     0.32153246
C      0.77851304    -0.70169253     1.17255598
C      0.87181669    -0.08110887     2.53792961
C      0.15271125    -1.39809644     2.34071004
H      0.13762311     2.03167657     0.46216022
H     -0.87723920     1.65180752    -0.93770340
H     -1.44242340     1.26508592     0.69086345
H     -0.60968312    -0.78983863    -0.49669035
H      1.46582036    -0.56467662    -1.81808506
H      2.00912330     0.77134436    -0.78249188
H      1.91580995    -2.19651945     0.02558625
H      2.97344122    -0.95495225     0.72852118
H      1.83506192    -0.09322517     3.03893466
H      0.27199218     0.79771982     2.75245045
H     -0.93081436    -1.40085181     2.41709359
H      0.62492402    -2.30247513     2.71247835
      17
Molecule       3156 -1616.38030590   CC1CCC11CO1
C     -0.52398687     1.36573706     0.00433908
C      0.09360093    -0.02323977    -0.02068583
C      1.44486597    -0.25367658    -0.76939854
C      1.91955827    -1.17462125     0.39452027
C      0.78736106    -0.57815280     1.23176094
C      0.85433578     0.00052500     2.57524033
O      0.13859627    -1.21716098     2.31337788
H      0.20251708     2.11551572     0.33658180
H     -0.87474598     1.65875505    -0.99106169
H     -1.38390174     1.40487760     0.68211208
H     -0.64514610    -0.75922446    -0.36039414
H      1.38968028    -0.69945075    -1.76395909
H      2.03284509     0.66670788    -0.82835669
H      1.74164485    -2.23359933     0.18498644
H      2.94185087    -1.05321806     0.75992640
H      1.76274335    -0.11051167     3.16691568
H      0.23377125     0.85701592     2.83569475
      17
Molecule       3157 -1612.90139340   CC1COC11CC1
C     -0.26642391     1.46867729     0.04957521
C      0.02385554    -0.02248962    -0.03551760
C      1.30938832    -0.46079159    -0.77705404
O      1.82191440    -1.12445393     0.40042861
C      0.69207804    -0.69977446     1.16426567
C      0.83378053    -0.23445850     2.57721685
C      0.12215295    -1.54365052     2.25266960
H      0.61321704     2.02186978     0.39417696
H     -0.55647249     1.86670706    -0.92882374
H     -1.08702615     1.67535462     0.74520956
H     -0.86224017    -0.56512308    -0.37869166
H      1.17837828    -1.15777744    -1.61229914
H      1.96055735     0.36445157    -1.09334465
H      1.82225233    -0.30113960     3.01918756
H      0.24123354     0.61030188     2.91409379
H     -0.95672740    -1.59118065     2.36519644
H      0.64451680    -2.46564220     2.48504510
      17
Molecule       3158 -1613.32684482   CC1OCC11CC1
C     -0.29203209     1.46335110     0.06463967
C      0.11726018     0.00586887    -0.01202745
O      1.33944212    -0.18570969    -0.77340317
C      1.98775088    -0.86966508     0.32024797
C      0.77027053    -0.64970728     1.20904965
C      0.72794151    -0.21649522     2.64182909
C      0.16910661    -1.56161413     2.22997849
H      0.49744473     2.06644928     0.52208783
H     -0.48762718     1.85084954    -0.94017687
H     -1.20844450     1.57768316     0.65474452
H     -0.69730303    -0.59483635    -0.44411390
H      2.21276829    -1.91673421     0.07452632
H      2.91467927    -0.36762893     0.62758681
H      1.66110976    -0.19632969     3.19648868
H      0.02778349     0.56367641     2.92312996
H     -0.90935810    -1.68796229     2.23049676
H      0.72142680    -2.45427584     2.50695037
      16
Molecule       3159 -1489.36799681   CC1OCC11CN1
C     -0.27982017     1.48738631     0.04682413
C      0.12388501     0.02714117     0.00128819
O      1.33883145    -0.19245659    -0.75946339
C      1.97710772    -0.89717497     0.33077302
C      0.78213143    -0.61142701     1.22944629
C      0.69898646    -0.21331404     2.64771121
N      0.21600517    -1.53722609     2.19462428
H      0.51944424     2.09861443     0.47517207
H     -0.49098509     1.85068268    -0.96379712
H     -1.18641110     1.61988529     0.64822525
H     -0.69783678    -0.58452517    -0.40414467
H      2.13166110    -1.96049527     0.10840994
H      2.93263132    -0.43889856     0.61270002
H      1.58437739    -0.24332400     3.27757241
H     -0.02892445     0.54493518     2.92647907
H     -0.80010700    -1.54092841     2.13181585
      15
Molecule       3160 -1426.66725066   CC1OCC11CO1
C     -0.28644005     1.50253685     0.01686176
C      0.12781388     0.04607328     0.00606255
O      1.35252588    -0.18596757    -0.74319604
C      1.97175673    -0.90312018     0.34679379
C      0.78914371    -0.56295575     1.24478329
C      0.71187420    -0.20871759     2.65932563
O      0.17010265    -1.44231388     2.15298939
H      0.50461613     2.13066156     0.43667742
H     -0.49293293     1.84289020    -1.00244684
H     -1.19785629     1.63656961     0.60952722
H     -0.68498038    -0.58981232    -0.37354507
H      2.07699853    -1.97606933     0.13965796
H      2.94801666    -0.48462926     0.61802895
H      1.59258706    -0.31196475     3.29190333
H     -0.02471797     0.51694271     3.00096737
      17
Molecule       3161 -1616.31504491   OC1CCC11CC1
O      0.42236978     0.90710824    -0.68988428
C      0.10067393    -0.25005744     0.03877408
C      0.04107854    -0.19685291     1.59364652
C     -1.23376529    -1.09087240     1.54549870
C     -1.35041696    -0.76243938     0.05152565
C     -2.49156613    -0.03778018    -0.60681590
C     -2.12189343    -1.44160285    -1.03365670
H     -0.17339337     1.60695698    -0.40022217
H      0.79780052    -1.01840562    -0.31224437
H      0.90782808    -0.56590704     2.14594659
H     -0.18820781     0.81716527     1.93725024
H     -1.01025372    -2.14656468     1.72777487
H     -2.06848204    -0.79724761     2.18694384
H     -3.40689692     0.10628411    -0.04135867
H     -2.25055399     0.77014472    -1.29144445
H     -1.64144738    -1.56604489    -1.99937249
H     -2.78937282    -2.25199824    -0.75756274
      16
Molecule       3162 -1492.91781787   OC1CCC11CN1
O      0.43653328     0.92037198    -0.69234918
C      0.07740452    -0.23351993     0.02331087
C      0.03020758    -0.22725505     1.58056703
C     -1.25068222    -1.11249241     1.51403057
C     -1.38535209    -0.70280390     0.04452498
C     -2.50087937     0.00816623    -0.61929370
N     -2.15029693    -1.38042962    -0.98820574
H     -0.10293305     1.64792746    -0.36350760
H      0.73859015    -1.02565326    -0.34617837
H      0.89943783    -0.61989888     2.11080508
H     -0.19028428     0.77660055     1.95783090
H     -1.03009594    -2.17828341     1.61999867
H     -2.07327880    -0.85480008     2.18399819
H     -3.45715653     0.12041034    -0.11483003
H     -2.25166067     0.80483429    -1.31686681
H     -1.62848920    -1.38185286    -1.86281822
      15
Molecule       3163 -1429.43644995   OC1CCC11CO1
O      0.22874144     1.12456995    -0.56969553
C      0.03193697    -0.12402277     0.04445426
C     -0.02948673    -0.21723278     1.60330684
C     -1.28420899    -1.13297354     1.46989013
C     -1.40811813    -0.62586095     0.03125554
C     -2.54348237     0.01105345    -0.63296452
O     -2.04501974    -1.27351982    -1.04777037
H      1.17266224     1.26841261    -0.68436674
H      0.70296728    -0.89068038    -0.36880509
H      0.84115217    -0.62681471     2.11827304
H     -0.27986762     0.75894431     2.02500294
H     -1.03190934    -2.19667827     1.50205045
H     -2.12196204    -0.94648357     2.14412636
H     -3.52320748    -0.00203218    -0.15683436
H     -2.36243485     0.82595663    -1.33023083
      15
Molecule       3164 -1425.12043982   OC1COC11CC1
O      0.01629236     1.28804373    -0.32608386
C      0.05379206    -0.06832030     0.04059832
C     -0.00063166    -0.42881354     1.54742385
O     -1.19578263    -1.21859720     1.34529732
C     -1.30237491    -0.75667540    -0.00290116
C     -2.57131680    -0.22297999    -0.57767534
C     -1.97942070    -1.53630942    -1.07558783
H      0.91945171     1.60726652    -0.41254787
H      0.83583130    -0.61198079    -0.50491823
H      0.81934395    -1.02863244     1.95645901
H     -0.18508313     0.44613959     2.18284591
H     -3.45540784    -0.28073444     0.04785226
H     -2.50697828     0.65411682    -1.21197346
H     -1.52565348    -1.56597629    -2.06136907
H     -2.47622946    -2.45270069    -0.77523586
      17
Molecule       3165 -1685.01854664   C1CC11CC=CC1
C      0.21439592     1.53588520     0.00820667
C      1.32691839     0.51513842    -0.00780307
C     -0.11337486     0.06745275     0.00350812
C     -0.69477209    -0.62729258     1.24759312
C     -1.39265831    -1.83441603     0.67141624
C     -1.40531783    -1.82732973    -0.66015982
C     -0.71838962    -0.61407219    -1.23662194
H      0.04656457     2.09494105     0.92368564
H      0.02924536     2.10463617    -0.89791371
H      1.89390329     0.39173815    -0.92550356
H      1.91123730     0.38203603     0.89758567
H      0.08287035    -0.89963856     1.97316577
H     -1.40437321     0.01684338     1.78772869
H     -1.84450003    -2.59654080     1.29701062
H     -1.86904881    -2.58279934    -1.28512619
H     -1.43806614     0.03570368    -1.75628376
H      0.04529037    -0.87860286    -1.97970492
      14
Molecule       3166 -1390.15874976   C1CC11CN=CO1
C      0.07615390     1.54946744     0.03071106
C      1.30069043     0.65337964    -0.09178533
C     -0.06320924     0.06302703     0.05184272
C     -0.56471568    -0.78305730     1.22788832
N     -1.39299312    -1.82922726     0.60162767
C     -1.34868534    -1.59842444    -0.64339869
O     -0.63019634    -0.55201711    -1.11678115
H     -0.08719419     2.08849127     0.95864520
H     -0.25119892     2.06835914    -0.86320255
H      1.77261489     0.58737727    -1.06565437
H      1.97929503     0.57628641     0.75192300
H      0.25305375    -1.24428389     1.79353648
H     -1.16867019    -0.20382276     1.93581403
H     -1.84981415    -2.17840962    -1.41021202
      15
Molecule       3167 -1499.73570825   C1OC11CC=CC1
C     -0.04293323     1.46100895     0.01038545
O      1.16820663     0.70026335    -0.00551594
C     -0.08017976    -0.00315997     0.00283004
C     -0.38017514    -0.85423208     1.24337147
C     -0.60320015    -2.22845100     0.66231238
C     -0.61617076    -2.22124736    -0.67036180
C     -0.40435318    -0.84080418    -1.24076347
H     -0.24346750     2.00425150     0.93406648
H     -0.26134823     2.01418885    -0.90328842
H      0.46095692    -0.80680675     1.94460203
H     -1.26611019    -0.49440594     1.78438503
H     -0.74688434    -3.10494764     1.28388599
H     -0.77201781    -3.09098860    -1.29845983
H     -1.30061264    -0.47524438    -1.76051010
H      0.42297554    -0.78571399    -1.95767979
      17
Molecule       3168 -1686.16877150   C1CC11CCC=C1
C     -0.22084297     1.44056484     0.00638818
C      1.22331893     1.01283850    -0.02382237
C      0.13565665    -0.03442149    -0.00041290
C     -0.09559398    -0.94270462     1.21916253
C     -0.87325005    -2.17246694     0.67101947
C     -0.71481165    -2.05063817    -0.82781261
C     -0.17532518    -0.88397250    -1.18011422
H     -0.61229622     1.85776745     0.92882582
H     -0.65005197     1.86909056    -0.89354916
H      1.78282436     1.15287979    -0.94334588
H      1.81344785     1.14252213     0.87825081
H      0.86853265    -1.26563510     1.62663180
H     -0.63140777    -0.43358644     2.02502848
H     -0.48059159    -3.11781106     1.06285006
H     -1.93535769    -2.14570036     0.95165565
H     -1.04414235    -2.82150750    -1.51542398
H      0.00790943    -0.55118931    -2.19655195
      14
Molecule       3169 -1391.21610321   C1CC11COC=N1
C     -0.08255107     1.46239475    -0.03290255
C      1.29231619     0.83593868    -0.00542787
C      0.06521550    -0.03346471     0.02094738
C     -0.34576147    -0.88230196     1.23212021
O     -0.88135255    -2.08430351     0.62780286
C     -0.76778796    -1.89379566    -0.71090019
N     -0.26789712    -0.81603074    -1.15319018
H     -0.43791976     1.96698009     0.86034451
H     -0.42863628     1.88736543    -0.96788258
H      1.87073447     0.83965995    -0.92193269
H      1.87639307     0.91246822     0.90659247
H      0.49231232    -1.16622569     1.87688011
H     -1.13074927    -0.42670064     1.84442562
H     -1.13112739    -2.71765053    -1.31388815
      15
Molecule       3170 -1496.27248349   C1CC11OCC=C1
C     -0.10881359     1.46410817     0.08799486
C      1.29636703     0.91278878    -0.06584098
C      0.11281733    -0.02015872    -0.05075629
O     -0.07670741    -0.82381980     1.09812968
C     -0.61523913    -2.08801450     0.71033554
C     -0.75039017    -2.01477590    -0.78672186
C     -0.33004894    -0.82589377    -1.20832874
H     -0.40103980     1.81176084     1.07254532
H     -0.55401909     2.00594472    -0.73991565
H      1.82405186     1.07291445    -1.00026013
H      1.92429325     0.89942179     0.81797364
H      0.06028174    -2.89527019     1.03509212
H     -1.58083440    -2.25129012     1.21474232
H     -1.13488736    -2.82627460    -1.39032655
H     -0.29836419    -0.46105639    -2.22655519
      16
Molecule       3171 -1563.27668958   C1NC11CCC=C1
C     -0.07564595     1.50622151     0.00372951
N      1.23315628     0.83061032     0.00139114
C     -0.00909866     0.02239364     0.00666288
C     -0.30357378    -0.85443647     1.23229410
C     -0.65329993    -2.25805074     0.66205744
C     -0.73050814    -2.03424969    -0.83055483
C     -0.38710789    -0.79347335    -1.17571637
H     -0.31318485     2.03382633     0.92469821
H     -0.41379136     2.00759423    -0.90064868
H      1.63156109     0.84763682    -0.93549825
H      0.55948787    -0.87228033     1.90095369
H     -1.14912127    -0.44854237     1.79570319
H      0.10860856    -3.00967874     0.90674157
H     -1.59697668    -2.64263456     1.06649443
H     -1.02418896    -2.81609355    -1.52218192
H     -0.35302425    -0.39854526    -2.18615970
      15
Molecule       3172 -1500.81502454   C1OC11CCC=C1
C      0.13335281     1.54184263    -0.02004721
O      1.22570344     0.62255272     0.00864702
C     -0.11053645     0.09071070     0.00219645
C     -0.58460375    -0.68958036     1.23509941
C     -1.48549041    -1.82486737     0.67765995
C     -1.29976699    -1.73381444    -0.81944962
C     -0.55717401    -0.68850373    -1.18125338
H     -0.01782239     2.12173284     0.89090103
H      0.01526697     2.10368037    -0.94704485
H      0.29432166    -1.09496080     1.74420802
H     -1.11045050    -0.05287400     1.95054867
H     -1.20883008    -2.81187861     1.06623061
H     -2.53865384    -1.67742387     0.94906727
H     -1.75036785    -2.44589676    -1.50203924
H     -0.29010163    -0.40259322    -2.19156760
      19
Molecule       3173 -1817.42931969   C1CC11CCCC1
C      0.07128581     1.52424175    -0.00300955
C      1.32263875     0.67902932    -0.00744429
C     -0.03333526     0.02040538     0.00341694
C     -0.51574558    -0.74080347     1.25031661
C     -1.58264521    -1.71819351     0.72099269
C     -1.07012793    -2.07484995    -0.68377537
C     -0.56830271    -0.72507862    -1.23142682
H     -0.17934914     2.06152327     0.90654757
H     -0.19171795     2.05043469    -0.91589564
H      1.90790283     0.63717628    -0.92095311
H      1.91571648     0.64155946     0.90154783
H      0.31519003    -1.30597626     1.69133101
H     -0.89908114    -0.07492516     2.02964958
H     -1.72260039    -2.58945507     1.36721815
H     -2.55200475    -1.21028532     0.64167305
H     -0.23508770    -2.78202351    -0.60291908
H     -1.83001363    -2.53836063    -1.31940482
H     -1.40739740    -0.17121137    -1.67135964
H      0.18631792    -0.83897348    -2.01581919
      17
Molecule       3174 -1628.90978747   C1CC11CCCO1
C      0.04532800     1.53370914    -0.01169818
C      1.28857483     0.65747580    -0.07219158
C     -0.07931955     0.04573585     0.05162760
C     -0.52671176    -0.73757841     1.29059400
C     -1.50795404    -1.77450683     0.70787265
C     -1.00646162    -1.89708600    -0.73466078
O     -0.62613208    -0.57650499    -1.09617564
H     -0.14295459     2.10913366     0.88893636
H     -0.26888302     2.01248294    -0.93264587
H      1.78264500     0.56773861    -1.03319274
H      1.95012079     0.63484782     0.78849102
H      0.32804639    -1.23465880     1.76097318
H     -0.99132604    -0.09640631     2.04389587
H     -1.50437001    -2.72432509     1.24811234
H     -2.52940907    -1.38207577     0.71052125
H     -0.14628771    -2.58442223    -0.79301788
H     -1.76550828    -2.23353350    -1.44578839
      17
Molecule       3175 -1626.69028648   C1CC11CCOC1
C     -0.13869554     1.44918360     0.01307154
C      1.25206100     0.85543734    -0.01235922
C      0.05446798    -0.04679864     0.01342239
C     -0.34578593    -0.89142956     1.21380049
C     -1.58120382    -1.60343079     0.65614872
O     -1.27596961    -1.87163256    -0.70924868
C     -0.35688593    -0.89136296    -1.19206584
H     -0.47433094     1.92533431     0.92898773
H     -0.50808206     1.91732949    -0.89402660
H      1.81915440     0.92690576    -0.93551347
H      1.85847342     0.92944162     0.88467373
H      0.43453961    -1.62284848     1.45581724
H     -0.55406224    -0.30043715     2.10951342
H     -1.80476379    -2.55675344     1.14403614
H     -2.47005022    -0.95697662     0.73742438
H     -0.82682336    -0.28267040    -1.97761678
H      0.49819316    -1.41732612    -1.63845817
      15
Molecule       3176 -1440.22710278   C1CC11COCO1
C      0.10031582     1.54138906     0.02375825
C      1.25205358     0.55518815    -0.11741130
C     -0.16404871     0.07924027     0.06471791
C     -0.63732084    -0.71326298     1.28307430
O     -1.24213512    -1.87720339     0.72183520
C     -0.96354692    -1.85478525    -0.66259218
O     -0.83618563    -0.50220269    -1.02791997
H      0.00886519     2.10725447     0.94510929
H     -0.21581479     2.07166713    -0.86752186
H      1.68846122     0.44191365    -1.10335115
H      1.94682449     0.45025512     0.70992061
H      0.19447498    -0.98486985     1.94558465
H     -1.39458747    -0.17699988     1.86677892
H     -0.02965013    -2.40538184    -0.87772105
H     -1.80083104    -2.29645149    -1.20985909
      16
Molecule       3177 -1502.49110233   C1NC11CCOC1
C      0.13720075     1.52782934    -0.04650620
N      1.28241481     0.60365082     0.07529271
C     -0.08385529     0.06660007     0.02269034
C     -0.59211252    -0.70026502     1.24826619
C     -1.35971569    -1.88049556     0.61809711
O     -0.82006390    -2.03939118    -0.69036440
C     -0.59351774    -0.73014784    -1.17844470
H     -0.04323530     2.15159979     0.82535538
H     -0.03314516     2.02869441    -0.99785820
H      1.74068113     0.49887268    -0.82736120
H      0.26333060    -1.04197658     1.83574558
H     -1.22982900    -0.09238500     1.89544903
H     -1.23177815    -2.82667227     1.14856398
H     -2.43798894    -1.65854515     0.55999327
H     -1.53075902    -0.29087999    -1.56346916
H      0.12440527    -0.78637380    -2.00312906
      17
Molecule       3178 -1632.49474906   C1OC11CCCC1
C      0.23496953     1.47991786    -0.02467341
O      1.23339244     0.45610415    -0.01869819
C     -0.14772351     0.06522996    -0.00118633
C     -0.63169237    -0.67490189     1.25361800
C     -1.51576135    -1.82484088     0.72400307
C     -0.97702078    -2.09153272    -0.69534844
C     -0.67979119    -0.67847228    -1.22514134
H      0.16830429     2.07483512     0.88645301
H      0.15437078     2.05034510    -0.95067019
H      0.24934002    -1.06312908     1.77522426
H     -1.16023807    -0.01984363     1.95168928
H     -1.49043418    -2.70827097     1.36728715
H     -2.56116215    -1.49896995     0.66300717
H     -0.04778156    -2.67121530    -0.63962891
H     -1.67660557    -2.65047760    -1.32242787
H     -1.60979120    -0.20738043    -1.56837423
H      0.03772058    -0.64459894    -2.04829970
      15
Molecule       3179 -1440.42790581   C1OC11CCOC1
C     -0.03716400     1.49493458    -0.01407635
O      1.17704293     0.73653599     0.03218622
C     -0.06444026     0.03136684     0.01994633
C     -0.41431214    -0.82356898     1.23918054
C     -1.05331533    -2.06782627     0.59723068
O     -0.47599724    -2.16240687    -0.70033696
C     -0.38919037    -0.83691277    -1.19530485
H     -0.27114276     2.06225279     0.88634401
H     -0.22305485     2.02275478    -0.94994431
H      0.51193739    -1.07887487     1.76160356
H     -1.07901649    -0.31808645     1.94368686
H     -0.84087726    -2.99867169     1.12736405
H     -2.14740328    -1.95054799     0.52421290
H     -1.34705261    -0.52588506    -1.64642243
H      0.39500360    -0.78885457    -1.95442351
      19
Molecule       3180 -1798.01417672   CC1(CC1)C1CC1
C      0.07187056     1.55542825     0.00945549
C      0.00951366     0.03955496     0.00211024
C      1.09057050    -0.69037599    -0.76539950
C      1.10217919    -0.69807557     0.74543249
C     -1.35229485    -0.60576433     0.00923183
C     -2.52788613    -0.05020905     0.77578335
C     -2.53892865    -0.04344521    -0.73506340
H      1.11214991     1.89412108     0.00260905
H     -0.41710852     1.98801414    -0.87037507
H     -0.40247400     1.97876807     0.90170254
H      0.82188647    -1.60781506    -1.27859978
H      1.84120428    -0.09975021    -1.28030048
H      1.86067205    -0.11265028     1.25472831
H      0.84138701    -1.62072188     1.25334021
H     -1.29106069    -1.69172473     0.00390299
H     -3.17481898    -0.74834090     1.29577371
H     -2.41301009     0.90209448     1.28113803
H     -2.43140279     0.91334599    -1.23351796
H     -3.19341834    -0.73695792    -1.25176737
      17
Molecule       3181 -1612.79848185   CC1(CC1)C1CO1
C      0.14507086     1.61885979     0.36017737
C     -0.02813503     0.15018166     0.02422795
C      0.89437982    -0.48996838    -0.98079787
C      1.02500599    -0.83062410     0.48543767
C     -1.45774273    -0.30887208     0.06590615
C     -2.30037677    -0.40113510    -1.13458724
O     -1.76541145    -1.57558748    -0.51427583
H      1.20258120     1.89904588     0.35233171
H     -0.37657407     2.25805071    -0.36164511
H     -0.25136207     1.84929199     1.35639697
H      0.47998509    -1.25583712    -1.62620183
H      1.65600530     0.13351634    -1.43662535
H      1.87604853    -0.44250284     1.03524079
H      0.69617894    -1.81657046     0.79491303
H     -1.96338692    -0.12920885     1.01807941
H     -3.38023526    -0.28538179    -1.05573431
H     -1.87083020    -0.15472707    -2.10418462
      18
Molecule       3182 -1669.77194907   CC1(CC1)N1CC1
C     -0.10664879     1.39205217    -0.32080337
C      0.10416029    -0.07283676    -0.00086574
C      1.31816718    -0.76294069    -0.59251394
C      1.24551606    -0.46065056     0.89226960
N     -1.17035065    -0.73903808     0.18465253
C     -1.81352865    -1.33311516    -0.98394751
C     -1.28078078    -2.18697185     0.11418700
H      0.84856540     1.91733627    -0.40957126
H     -0.64670118     1.51061835    -1.26700966
H     -0.69757815     1.87145626     0.46573805
H      1.25351432    -1.80117995    -0.89820432
H      1.98547179    -0.17012158    -1.20930801
H      1.87595703     0.32291636     1.29903145
H      1.09226109    -1.30121100     1.56101553
H     -2.88062793    -1.15553972    -1.08402895
H     -1.25640595    -1.34003949    -1.91932091
H     -0.39828294    -2.78389463    -0.10547708
H     -1.95191077    -2.63449444     0.84237850
      17
Molecule       3183 -1549.61706345   CC1(CN1)C1CN1
C      0.06682091     1.55714194     0.10847594
C     -0.00285178     0.04623433     0.01440220
C      1.04550904    -0.66058118    -0.77460139
N      1.04611809    -0.73870506     0.69746191
C     -1.35754881    -0.60613669     0.09855596
C     -2.55628070     0.08172558     0.63919292
N     -2.45783362    -0.21932352    -0.80179221
H      1.07942673     1.91109715    -0.10641391
H     -0.60444247     2.04624323    -0.60705126
H     -0.20826520     1.90321494     1.11065817
H      0.80878003    -1.59306492    -1.27986440
H      1.80447725    -0.05929358    -1.26888891
H      1.75254953    -0.11284525     1.07721996
H     -1.28165659    -1.68077526     0.24576247
H     -3.31041541    -0.48771912     1.17510078
H     -2.46280332     1.11466864     0.96168033
H     -2.20824322     0.62590467    -1.31066267
      16
Molecule       3184 -1487.67497626   CC1(CN1)C1CO1
C      0.01159257     1.53008009     0.02373002
C      0.01467487     0.01759865    -0.00788155
C      1.09413851    -0.68625014    -0.75409647
N      1.06492643    -0.72440490     0.71853902
C     -1.32065805    -0.66583703     0.07221651
C     -2.52661353    -0.05314624     0.64364615
O     -2.35962770    -0.16297444    -0.77306911
H      1.00231969     1.92739117    -0.21571371
H     -0.70193174     1.92297398    -0.70657183
H     -0.27236066     1.90713321     1.01275226
H      0.89428546    -1.63797572    -1.23943048
H      1.84463630    -0.07603507    -1.24961357
H      1.74506304    -0.06951119     1.09689141
H     -1.24665818    -1.75334201     0.10078491
H     -3.29624638    -0.69191085     1.07477716
H     -2.49456450     0.96001944     1.03896355
      17
Molecule       3185 -1615.07822375   CC1(CO1)C1CC1
C      0.07492369     1.58745666    -0.47678180
C     -0.06358162     0.13545994    -0.07390084
C      1.06585582    -0.78781782    -0.26694071
O      0.75935034    -0.26568894     1.03171088
C     -1.47071052    -0.39456303    -0.04234535
C     -1.82629037    -1.58463048     0.80592451
C     -2.30659705    -0.21071162     1.20226036
H      1.12119353     1.90124456    -0.44627790
H     -0.30811175     1.74548191    -1.49091064
H     -0.49927433     2.22739743     0.20105469
H      0.87310938    -1.85171100    -0.39543227
H      1.99556428    -0.42514487    -0.70380977
H     -1.99272654    -0.29323283    -0.99044006
H     -2.54593734    -2.29567345     0.41609648
H     -1.03174337    -2.01341151     1.40540522
H     -1.82649568     0.24851960     2.05955133
H     -3.35748430     0.02995951     1.08756073
      16
Molecule       3186 -1489.93275533   CC1(CO1)C1CN1
C     -0.04228152     1.52203172    -0.08287202
C     -0.01616348     0.00969536    -0.04873188
C      1.13972954    -0.72224217    -0.58938675
O      0.96765516    -0.56529744     0.82495500
C     -1.36474778    -0.65524069     0.01823944
C     -1.51398282    -2.02775727     0.55061412
N     -1.99164725    -0.87288671     1.33624386
H      0.97250848     1.92672352    -0.07754941
H     -0.55723063     1.87777198    -0.98163070
H     -0.57824169     1.91653624     0.78655634
H      1.00726702    -1.73592108    -0.96308134
H      1.97709291    -0.17127128    -1.01585215
H     -2.06553974    -0.31008654    -0.73987705
H     -2.29541232    -2.67486800     0.16289688
H     -0.61499618    -2.53232895     0.89089132
H     -1.29621665    -0.67637307     2.05485281
      15
Molecule       3187 -1425.04827623   CC1(CO1)C1CO1
C      0.03506484     1.55198690    -0.00017181
C     -0.00204305     0.04379279    -0.05437954
C      1.09168918    -0.70839141    -0.69249163
O      0.98584812    -0.64210063     0.73121530
C     -1.34733479    -0.62508779     0.00123078
C     -2.54597529    -0.00212476     0.57746366
O     -2.37146555    -0.08824922    -0.83946083
H      1.04357060     1.91988627    -0.20034302
H     -0.65047795     1.96974598    -0.74292219
H     -0.26476163     1.91246427     0.98900865
H      0.89747064    -1.68617549    -1.13205493
H      1.92936896    -0.16374944    -1.12564512
H     -1.28801753    -1.71412899     0.00886614
H     -3.32699724    -0.63787661     0.99162603
H     -2.49708646     1.00204747     0.99253422
      17
Molecule       3188 -1613.12729681   OC1(CC1)C1CC1
O      0.13667825     1.36871224    -0.14272137
C      0.07818962    -0.03273343    -0.04424527
C      1.12576681    -0.74667073    -0.84500243
C      1.21600503    -0.72101702     0.67019253
C     -1.30838010    -0.60577071     0.03771308
C     -2.41797762     0.13133638     0.74735145
C     -2.43375225     0.00333884    -0.75706216
H     -0.01004235     1.73009008     0.73810721
H      0.85606419    -1.67650048    -1.33372577
H      1.82218971    -0.12447037    -1.39464710
H      1.97923622    -0.08727744     1.10858148
H      1.00965043    -1.63341054     1.21984252
H     -1.31970519    -1.68753874     0.13825558
H     -3.12672469    -0.44632298     1.33018235
H     -2.20518496     1.11328025     1.15665824
H     -2.20150565     0.89547840    -1.32698732
H     -3.16108153    -0.65732443    -1.21535771
      16
Molecule       3189 -1488.48446347   OC1(CC1)C1CN1
O      0.12617739     1.23735121     0.62691650
C      0.11224635    -0.10427142     0.20065870
C      1.08824379    -0.50691533    -0.87540974
C      1.32418500    -0.91287485     0.56608785
C     -1.24106481    -0.75542084     0.26207288
C     -2.18471824    -0.41856672     1.35301438
N     -2.45705806     0.01716823    -0.03373872
H      0.02301254     1.79727693    -0.14922399
H      0.78602425    -1.26579823    -1.58916702
H      1.72823513     0.26935485    -1.28178237
H      2.10308172    -0.39138184     1.10944238
H      1.18692069    -1.95264376     0.84225363
H     -1.25742498    -1.76522126    -0.14369830
H     -2.86478695    -1.17212244     1.73943364
H     -1.86704051     0.33410941     2.06799874
H     -2.20448644     1.00137086    -0.10243998
      15
Molecule       3190 -1424.75962188   OC1(CC1)C1CO1
O      0.31271987     1.48544056     0.17465086
C      0.08774829     0.11536384    -0.03682715
C      0.98240005    -0.54213941    -1.03828450
C      1.13182604    -0.86401962     0.43659390
C     -1.36528752    -0.25848102     0.03615767
C     -2.21477214    -0.33905667    -1.15702924
O     -1.73839787    -1.52355982    -0.50489903
H      0.23448823     1.65765736     1.11960311
H      0.55234843    -1.30626906    -1.67476346
H      1.73569904     0.08882550    -1.49449883
H      1.99117665    -0.45247762     0.95454826
H      0.80283280    -1.83936901     0.77767082
H     -1.84783364    -0.02023038     0.98784787
H     -3.28606879    -0.16454235    -1.07453164
H     -1.77676593    -0.13875259    -2.13276094
      15
Molecule       3191 -1549.38237491   C1C2C=CC1C=C2
C      0.00597728     1.54623612     0.01033668
C      1.56402507     1.60203753    -0.00480254
C      1.83080039     0.71789800     1.23234124
C      0.90606971    -0.24132127     1.23665359
C      0.00721968    -0.01286063     0.00244419
C      0.88144762    -0.22874922    -1.25155613
C      1.80617382     0.73047440    -1.25585667
H     -0.43241453     1.97292150     0.91677642
H     -0.45022607     1.98201651    -0.88289036
H      2.04042122     2.58202463    -0.00456423
H      2.65958673     0.85519529     1.91370617
H      0.80227423    -1.07139488     1.92236464
H     -0.95464823    -0.52480816     0.00937639
H      0.76402129    -1.05186247    -1.94343111
H      2.62132477     0.87473451    -1.95207034
      13
Molecule       3192 -1355.46626125   O1C2C=CC1C=C2
O      0.00320860     1.44618485     0.00979126
C      1.43385657     1.57141588    -0.00363319
C      1.79231118     0.71254749     1.23823302
C      0.89464147    -0.26689265     1.24216684
C      0.00301949     0.01002126     0.00253769
C      0.87017252    -0.25430754    -1.25704701
C      1.76770375     0.72525940    -1.26097850
H      1.74469893     2.61477065    -0.00139357
H      2.63728824     0.87976506     1.89016144
H      0.80416532    -1.12037247     1.89817367
H     -1.00927700    -0.39049128     0.01043824
H      0.76680704    -1.10116767    -1.91969481
H      2.59967472     0.89920536    -1.92770616
      17
Molecule       3193 -1693.72524052   C1CC2CC1C=C2
C     -0.02495911     1.55639884     0.01312948
C      1.48609924     1.94635317     0.00139950
C      2.20394210     0.55258888    -0.01172708
C      1.23979433    -0.24935032    -0.91625984
C      0.02109209    -0.01073581     0.00497808
C      0.61156816    -0.42323718     1.34566060
C      1.90601742    -0.08898126     1.33583429
H     -0.55725386     1.94334526     0.88506633
H     -0.53704324     1.92856908    -0.87968318
H      1.74116324     2.51638499    -0.89741409
H      1.77728280     2.54589821     0.86690177
H      3.25297190     0.59120611    -0.30727981
H      1.12101740     0.18120074    -1.91674046
H      1.51153201    -1.30471939    -0.99765130
H     -0.91977049    -0.48559059    -0.27537307
H      0.03585231    -0.80545841     2.17982232
H      2.60663052    -0.14168489     2.16029339
      15
Molecule       3194 -1505.02122051   C1CC2OC1C=C2
C     -0.02236332     1.56085629     0.02148040
C      1.49719449     1.90067770     0.00963533
C      2.11399514     0.46204221    -0.01645196
O      1.16920428    -0.23005755    -0.84224734
C      0.03207112    -0.00354495    -0.00011243
C      0.55166317    -0.44539473     1.36394542
C      1.85259193    -0.15456689     1.35369383
H     -0.55257437     1.95201407     0.89240130
H     -0.51742822     1.93043454    -0.87941320
H      1.77422493     2.44297290    -0.89725775
H      1.82317718     2.48327117     0.87389988
H      3.11927204     0.38042528    -0.42771693
H     -0.84870691    -0.50698020    -0.39655338
H     -0.05792103    -0.80647325     2.18113029
H      2.57008590    -0.21894602     2.16042742
      15
Molecule       3195 -1502.76469646   C1OC2CC1C=C2
C     -0.00732165     1.55531720    -0.00028224
O      1.37441047     1.93169376     0.00061769
C      2.12576112     0.68043745     0.01132974
C      1.26717644    -0.20539829    -0.90273864
C      0.02605559    -0.00502368     0.00827437
C      0.61427582    -0.38168465     1.35889938
C      1.88805328     0.02828808     1.36616703
H     -0.51412496     1.96958363     0.87887087
H     -0.49137782     1.94316812    -0.90580903
H      3.15033153     0.90644173    -0.27812210
H      1.15568910     0.20790010    -1.90921457
H      1.59677507    -1.24421929    -0.94608319
H     -0.90910717    -0.48217737    -0.28217158
H      0.04579698    -0.79236355     2.18400682
H      2.58370397     0.03048210     2.19502008
      13
Molecule       3196 -1315.80515277   C1OC2OC1C=C2
C     -0.00283004     1.55745351     0.01182752
O      1.39143664     1.88106724     0.03948876
C      2.04303957     0.58734265    -0.00348090
O      1.19731889    -0.17974630    -0.82787352
C      0.03420396    -0.00650458     0.00276719
C      0.55621163    -0.41180922     1.37519337
C      1.83872852    -0.04365440     1.37266208
H     -0.51623207     1.97445069     0.88398199
H     -0.45160021     1.94604477    -0.90828255
H      3.04303527     0.69707735    -0.41658040
H     -0.83357546    -0.51595704    -0.40975134
H     -0.04750823    -0.78033468     2.19259658
H      2.55435637    -0.03936813     2.18222203
      17
Molecule       3197 -1643.78427192   C1CC2CC1CO2
C     -0.02199416     1.56886902     0.00247584
C      1.49061590     1.96885460    -0.02402569
C      2.18102006     0.59111044    -0.03579036
C      1.24072214    -0.25499559    -0.90566794
C      0.03810296     0.02158146     0.02238963
C      0.65274400    -0.40351966     1.36625255
O      2.03147465     0.00373892     1.26687989
H     -0.54884034     1.96879652     0.87356655
H     -0.54596133     1.92540613    -0.88932609
H      1.74513850     2.55459305    -0.91304108
H      1.79553979     2.53957218     0.85584070
H      3.24289597     0.59522568    -0.28462187
H      1.10776362     0.13529375    -1.91838569
H      1.53635531    -1.30619483    -0.94896837
H     -0.90124773    -0.47972001    -0.21486854
H      0.18061294     0.09210608     2.22404941
H      0.60490812    -1.48934086     1.52586112
      19
Molecule       3198 -1832.68030983   C1CC2CCC1C2
C     -0.03194758     1.56545913    -0.00787958
C      1.47616865     1.98141452    -0.02068696
C      2.21434528     0.62273187     0.00633799
C      2.03560985    -0.00294322     1.40927787
C      0.52749371    -0.41890254     1.42206838
C      0.03121857     0.02059885     0.02485856
C      1.27491398    -0.25641690    -0.84612993
H     -0.57551255     1.97149381     0.85060656
H     -0.54451629     1.91554274    -0.90930521
H      1.72252496     2.54080719    -0.92856553
H      1.74822727     2.61242084     0.83086406
H      3.25439535     0.67961030    -0.32162975
H      2.68549847    -0.87485439     1.53284503
H      2.28672475     0.70230297     2.20733453
H      0.41846408    -1.50013885     1.55205088
H     -0.03701069     0.06136613     2.22705365
H     -0.89597814    -0.46511107    -0.28641941
H      1.16894499     0.09607744    -1.87739949
H      1.56589143    -1.31190439    -0.86279203
      17
Molecule       3199 -1647.01155312   C1CC2CCC1O2
C     -0.02875310     1.57280624    -0.00675826
C      1.48712057     1.93849625    -0.01990180
C      2.12829979     0.53243772     0.01623363
C      1.98562045    -0.07580410     1.43013174
C      0.46974974    -0.44150660     1.44326625
C      0.04231015     0.02921319     0.03432091
O      1.20699238    -0.25169173    -0.75630419
H     -0.56732483     1.99110322     0.84760436
H     -0.52715675     1.91132131    -0.91796026
H      1.76137071     2.46341747    -0.93779738
H      1.78967304     2.55969876     0.82717354
H      3.12394076     0.46299211    -0.42252234
H      2.61017445    -0.96631465     1.53117628
H      2.26827369     0.62575817     2.21936270
H      0.32165208    -1.51842593     1.55097114
H     -0.08870854     0.05710958     2.23980442
H     -0.81921515    -0.48824879    -0.38833539
      15
Molecule       3200 -1460.45110545   C1CC2OCC1O2
C     -0.01861779     1.57537663     0.01015751
C      1.50278428     1.92168054    -0.02287404
C      2.09783875     0.50043005    -0.02353105
O      1.98085057    -0.04803706     1.28940340
C      0.59877468    -0.43113322     1.39196020
C      0.04513187     0.03196408     0.03066146
O      1.18302033    -0.24071101    -0.80717902
H     -0.53620888     1.98418047     0.88133083
H     -0.53145184     1.92539013    -0.88810448
H      1.77988953     2.46488985    -0.92976071
H      1.83972727     2.49134428     0.84477192
H      3.11860193     0.37483573    -0.38300970
H      0.52607986    -1.51680864     1.52434267
H      0.12530647     0.07020655     2.24339766
H     -0.83139703    -0.50092610    -0.33411813
      15
Molecule       3201 -1458.31631824   C1OC2CC1CO2
C     -0.00719666     1.56406873    -0.01350255
O      1.38693440     1.94176532    -0.02883083
C      2.10310303     0.71726366    -0.00256457
C      1.26792759    -0.21001675    -0.88876231
C      0.04306181     0.02495550     0.02165815
C      0.65765804    -0.36553633     1.37901942
O      2.01330808     0.12384673     1.28303927
H     -0.49485612     1.99488878     0.86872785
H     -0.50226815     1.94983568    -0.91375490
H      3.14890793     0.91191951    -0.23215603
H      1.14430632     0.16264391    -1.90727538
H      1.62778847    -1.24054677    -0.89466512
H     -0.88995048    -0.47810845    -0.22996614
H      0.15411407     0.11146626     2.22793763
H      0.66946467    -1.45096038     1.54050239
      15
Molecule       3202 -1453.08665433   C1OC2COC1C2
C     -0.03004726     1.56391674    -0.02558880
O      1.36023979     1.95580715     0.00995814
C      2.10398214     0.73073077     0.08776578
C      1.83023065     0.10700341     1.46263290
O      0.46174342    -0.34136962     1.34454106
C      0.04664261     0.03223341     0.02237278
C      1.30671141    -0.21804807    -0.82109571
H     -0.55737842     1.96318412     0.84722915
H     -0.50084373     1.94634640    -0.94067006
H      3.14777836     0.93474853    -0.14768236
H      2.48272797    -0.74619861     1.68972065
H      1.91613490     0.85142910     2.26122838
H     -0.86955790    -0.50237075    -0.22530564
H      1.24238158     0.14052646    -1.84977169
H      1.63423196    -1.25852201    -0.78896166
      15
Molecule       3203 -1501.40802099   CC1C2CC2C1=O
C     -0.08375541     1.61837946    -0.02672402
C      0.06844514     0.10284307    -0.04440590
C      0.71735407    -0.62377830    -1.24063219
C      2.15641970    -0.26866005    -1.35294034
C      1.75192284    -1.31045357    -0.31334030
C      1.12742313    -0.60522440     0.85394603
O      1.26722221    -0.67092361     2.04263135
H      0.84011129     2.12631479    -0.31850316
H     -0.87571832     1.94454350    -0.70877151
H     -0.34533508     1.95638018     0.98076300
H     -0.89106181    -0.36955576     0.20364062
H      0.17061136    -1.09745263    -2.04549469
H      2.69176135    -0.68526408    -2.19996716
H      2.52329694     0.70351023    -1.03811093
H      2.16382587    -2.31159639    -0.33053998
      14
Molecule       3204 -1380.32818641   CC1C2CN2C1=O
C     -0.05740264     1.62982069    -0.02968108
C      0.06182882     0.11112886    -0.04799820
C      0.75962836    -0.63111730    -1.19320351
C      2.21136930    -0.40997958    -1.19462817
N      1.66068374    -1.40999833    -0.22574202
C      1.09711609    -0.60122897     0.84839056
O      1.35385246    -0.61179496     2.01046388
H      0.89269281     2.11610883    -0.26839927
H     -0.80411213     1.97287961    -0.75242162
H     -0.36553251     1.96847916     0.96385738
H     -0.91380085    -0.34675453     0.15512522
H      0.25237120    -1.16389739    -1.98842520
H      2.80462971    -0.87916126    -1.97239223
H      2.63257958     0.51242738    -0.80301592
      14
Molecule       3205 -1372.33810834   CC1C2NC2C1=O
C     -0.04030282     1.60349929    -0.05735930
C      0.04768401     0.08470456    -0.03027239
C      0.70272392    -0.67009832    -1.20455474
N      2.09286454    -0.20947796    -1.25649460
C      1.71956291    -1.32521245    -0.31225631
C      1.10878259    -0.61868689     0.87939782
O      1.25757778    -0.68585583     2.06357390
H      0.90621944     2.03353695    -0.39236987
H     -0.83534299     1.94291918    -0.72941328
H     -0.25956420     1.98629183     0.94403199
H     -0.92029468    -0.36686157     0.22252102
H      0.20835287    -1.10156779    -2.06529598
H      2.54864266    -0.66218507    -2.04915497
H      2.21215395    -2.28711588    -0.37500748
      13
Molecule       3206 -1308.47270463   CC1C2OC2C1=O
C     -0.03969681     1.59615112    -0.06192392
C      0.03654303     0.07678122    -0.02018713
C      0.71269431    -0.66894067    -1.18652898
O      2.06587467    -0.23273665    -1.21436531
C      1.72640072    -1.31597884    -0.31620041
C      1.10413069    -0.61894432     0.89251764
O      1.26536332    -0.67655630     2.07376306
H      0.91363612     2.01606330    -0.39178830
H     -0.82537595     1.93597591    -0.74428854
H     -0.26325913     1.99080438     0.93365358
H     -0.93506096    -0.36836690     0.23145005
H      0.28076686    -1.05140836    -2.10337094
H      2.27996057    -2.24190890    -0.41507278
      14
Molecule       3207 -1373.92382477   CC1N2CC2C1=O
C     -0.16868948     1.61209776     0.00060549
C      0.08430919     0.11607296    -0.00842411
N      0.69265863    -0.51868283    -1.24507265
C      2.06297960    -0.03072298    -1.32853150
C      1.78322065    -1.15152674    -0.38176703
C      1.16539439    -0.57577025     0.85973434
O      1.31127230    -0.74916121     2.03476962
H      0.73598538     2.19767194    -0.18110066
H     -0.90889209     1.87860036    -0.76026110
H     -0.56299542     1.90642388     0.97789458
H     -0.85425042    -0.41723424     0.18722032
H      2.56535647    -0.29762923    -2.25336563
H      2.32383270     0.95062013    -0.94240680
H      2.15865194    -2.15701265    -0.53187121
      14
Molecule       3208 -1385.53274995   CN1C2CC2C1=O
C     -0.10166403     1.33222562    -0.19586558
N     -0.03442447    -0.03188505     0.28425312
C     -1.06137658    -1.07108533     0.18560148
C     -0.97230228    -1.79595452    -1.12287082
C      0.02327321    -2.11156687    -0.00366899
C      1.00580709    -0.94420949     0.06759173
O      2.18968703    -0.78376127    -0.04618015
H      0.92069145     1.71377591    -0.25380509
H     -0.56116833     1.40079727    -1.19185298
H     -0.67080813     1.96218738     0.49490105
H     -1.90508646    -1.09341156     0.86275142
H     -1.71212925    -2.57071704    -1.30526092
H     -0.63870822    -1.27156240    -2.01365201
H      0.12263134    -3.09205312     0.43815797
      13
Molecule       3209 -1313.77264960   OC1C2CC2C1=O
O     -0.10535892     1.47229481     0.13174613
C     -0.03396259     0.07267429     0.00878320
C     -1.37477257    -0.65826052     0.04755665
C     -2.20145729    -0.24704866    -1.11454745
C     -1.10569092    -1.28519062    -1.35291050
C      0.20587387    -0.57021858    -1.39616157
O      1.15525325    -0.57578498    -2.12925150
H      0.73176811     1.83420030    -0.17974930
H      0.68718448    -0.36787204     0.71598459
H     -1.77777266    -1.16788443     0.91198068
H     -3.20502096    -0.65615067    -1.16088107
H     -2.10229030     0.75341408    -1.52075469
H     -1.33442099    -2.27240258    -1.73341794
      13
Molecule       3210 -1243.20230721   OC1C2CN2C1=N
O      0.08258107     1.50698884    -0.09621564
C     -0.00417126     0.10726852    -0.03835505
C     -1.36445752    -0.60000331    -0.02594539
C     -2.08824948    -0.38873002    -1.28797486
N     -0.99438052    -1.40326329    -1.28272477
C      0.21732632    -0.61065603    -1.37591488
N      1.07409458    -0.64826867    -2.29081881
H      0.03870638     1.85952689     0.79852016
H      0.65846803    -0.31567960     0.73039829
H     -1.80249031    -1.10216676     0.82887872
H     -3.06951047    -0.83932161    -1.39144507
H     -1.93922982     0.52959432    -1.84891301
H      1.82536112     0.01735016    -2.09778653
      12
Molecule       3211 -1191.40202805   OC1C2CN2C1=O
O     -0.12932801     1.48936692     0.12086088
C     -0.03611286     0.09226619     0.02407779
C     -1.35791985    -0.65973879    -0.01331229
C     -2.09457774    -0.37956476    -1.24960904
N     -0.97713545    -1.37842550    -1.32517964
C      0.22090061    -0.55799445    -1.36152220
O      1.08914105    -0.51183529    -2.17460762
H      0.73965678     1.85796686    -0.07403141
H      0.65085734    -0.33708745     0.76901794
H     -1.77225442    -1.23124922     0.80699939
H     -3.06447713    -0.84503168    -1.38565308
H     -1.96950076     0.57819070    -1.74572265
      12
Molecule       3212 -1184.94809316   OC1C2NC2C1=O
O      0.01051399     1.43312727     0.16230171
C      0.02203924     0.04849073     0.02159817
C     -1.32732914    -0.69542203     0.02644309
N     -2.03790574    -0.13248669    -1.12690440
C     -1.08674592    -1.28650698    -1.33470064
C      0.27010826    -0.61863738    -1.39404575
O      1.21061668    -0.68590425    -2.12602745
H     -0.67939618     1.75749525    -0.43182134
H      0.74143836    -0.36037328     0.73869094
H     -1.84735552    -1.14268823     0.86326977
H     -2.97796768    -0.52531665    -1.15526305
H     -1.43362425    -2.21569930    -1.76712719
      11
Molecule       3213 -1117.28249210   OC1C2OC2C1=O
O     -0.07260465     1.45958623     0.16697674
C     -0.01502657     0.07491878     0.00424160
C     -1.35502761    -0.66231355     0.01017130
O     -2.05817605    -0.27043373    -1.15952358
C     -1.08782678    -1.33447861    -1.29028195
C      0.22763042    -0.57275154    -1.40943960
O      1.12887189    -0.52656916    -2.19054763
H      0.73119602     1.83694277    -0.20733331
H      0.69378352    -0.40805180     0.70126454
H     -1.92639751    -1.03618340     0.85040839
H     -1.42539803    -2.28594090    -1.68175641
      16
Molecule       3214 -1487.48358587   CC1C(O)C2CN12
C     -0.20593940     1.59116302     0.04458230
C      0.03078731     0.09260823     0.01974874
C      1.09730130    -0.51432838    -0.95495835
O      1.93382595     0.35504075    -1.69013687
C      1.76976119    -1.09129536     0.27692185
C      2.09694006    -0.02314225     1.23933728
N      0.71261299    -0.52733542     1.21988147
H      0.72482234     2.16184493     0.01333625
H     -0.80696002     1.89450347    -0.82003556
H     -0.75677999     1.86989958     0.94874926
H     -0.92433721    -0.42905518    -0.09411693
H      0.66600136    -1.28744620    -1.60245486
H      1.45272788     0.64979937    -2.47005818
H      2.14033396    -2.10587903     0.37451623
H      2.62871237    -0.31750821     2.13879867
H      2.32832305     0.97480887     0.88221098
      19
Molecule       3215 -1798.62725347   CC1C2CC2C1C
C     -0.44722428     1.54085972     0.36310703
C     -0.11080278     0.06180795     0.20546089
C      0.28405346    -0.46253660    -1.18395865
C      1.60559455     0.10030299    -1.62704147
C      1.59446323    -1.02415896    -0.62950453
C      1.24601838    -0.51986344     0.77962169
C      2.23587253     0.39056741     1.49859583
H      0.33175854     2.19016388    -0.04761943
H     -1.38125903     1.77929258    -0.15796281
H     -0.57970339     1.80786632     1.41751043
H     -0.94084853    -0.53032443     0.60403651
H     -0.40019181    -0.91700718    -1.89129834
H      1.90977238    -0.18059178    -2.63054007
H      1.91597570     1.10292452    -1.34504548
H      2.06784539    -1.97476533    -0.84704021
H      1.01404016    -1.36842193     1.43123271
H      2.53456351     1.24601728     0.88533435
H      1.81132865     0.78212524     2.42975300
H      3.14649753    -0.16144178     1.75712493
      17
Molecule       3216 -1613.85520780   CC1C2CC2C1O
C     -0.12833654     1.59701460    -0.05984427
C      0.03691835     0.08286640    -0.04942654
C      0.71617147    -0.61088211    -1.23913171
C      2.16310847    -0.22338919    -1.34247213
C      1.76385779    -1.24266562    -0.31264367
C      1.13625712    -0.55644751     0.89161123
O      2.02637626     0.30925081     1.56790831
H      0.82302872     2.10924716    -0.22344067
H     -0.82076912     1.90674187    -0.85007945
H     -0.53695020     1.95538032     0.89267039
H     -0.92840178    -0.38944502     0.16176510
H      0.19211765    -1.07735720    -2.06482279
H      2.68675291    -0.62869301    -2.20231737
H      2.51136075     0.75576344    -1.03110812
H      2.16385719    -2.24896530    -0.31563716
H      0.68827614    -1.27618992     1.58923440
H      1.54880927     0.72343451     2.29384544
      16
Molecule       3217 -1490.85707678   CC1C2NC2C1O
C     -0.17007495     1.55994734    -0.01487877
C     -0.00596885     0.04855610    -0.02211919
C      0.72122459    -0.61494253    -1.19770378
N      2.12757240    -0.13623633    -1.14632350
C      1.70032585    -1.28000690    -0.29786290
C      1.08845169    -0.60234855     0.93625409
O      1.93437745     0.25009619     1.65449264
H      0.76585109     2.05674570    -0.28209407
H     -0.93593589     1.87450018    -0.73223970
H     -0.46931295     1.91307727     0.97676583
H     -0.96626663    -0.44782691     0.15215185
H      0.30003623    -0.96979786    -2.13070717
H      2.61747031    -0.51822333    -1.95315929
H      2.19474098    -2.24084473    -0.37454239
H      0.64554795    -1.29946016     1.65067896
H      2.46103187     0.70903141     0.98539722
      17
Molecule       3218 -1612.25380363   CC1C2OC2C1C
C     -0.43352172     1.52660946     0.34213994
C     -0.13825492     0.03728921     0.23301278
C      0.28451247    -0.49554620    -1.14561960
O      1.54022116     0.11456802    -1.47508664
C      1.54479341    -1.03457003    -0.61656564
C      1.22786245    -0.54700619     0.80649699
C      2.23700287     0.38440770     1.46320715
H      0.35250146     2.11505006    -0.13763857
H     -1.38367881     1.76959091    -0.14645849
H     -0.50992459     1.84288698     1.38772910
H     -0.97462197    -0.54868931     0.62815848
H     -0.33320562    -0.82447952    -1.97416475
H      2.14084498    -1.88263223    -0.93558406
H      1.00932159    -1.39723462     1.46099895
H      2.53305579     1.18243475     0.77779694
H      1.82622851     0.84364669     2.36846364
H      3.13977668    -0.16509675     1.75236462
      15
Molecule       3219 -1427.77417737   CC1C2OC2C1O
C     -0.16168851     1.55697153    -0.01854198
C     -0.00968855     0.04393931    -0.01898830
C      0.73880769    -0.60994687    -1.18718040
O      2.09994104    -0.14613658    -1.13207599
C      1.71671457    -1.25342212    -0.29625870
C      1.08003134    -0.60796522     0.94417680
O      1.90452773     0.24060360     1.69174642
H      0.77761182     2.04502230    -0.29215075
H     -0.92623616     1.87493221    -0.73516850
H     -0.45331988     1.91771307     0.97225930
H     -0.97418296    -0.44863255     0.14374880
H      0.37193602    -0.92688205    -2.15667116
H      2.28774953    -2.16913664    -0.39945335
H      0.63684514    -1.32545496     1.63857520
H      2.42661722     0.73969372     1.05062172
      15
Molecule       3220 -1430.57851718   OC1C2CC2C1O
O      0.22382814     1.40208427    -0.02132988
C      0.05741555    -0.00827170    -0.03688219
C     -1.35010759    -0.58279580    -0.00557328
C     -2.12238336    -0.17545012    -1.23909106
C     -1.11961616    -1.27662833    -1.36138338
C      0.29228335    -0.67853923    -1.44138087
O      0.55014767     0.23014972    -2.47918515
H     -0.64488746     1.80090371    -0.13831613
H      0.71176797    -0.42246454     0.73381928
H     -1.85216127    -0.96232208     0.87606880
H     -3.16373311    -0.47856661    -1.23962975
H     -1.93612180     0.76779020    -1.74570662
H     -1.39315265    -2.28343304    -1.64987246
H      1.07019423    -1.45037875    -1.40597675
H      0.71960798     1.07493573    -2.03594979
      14
Molecule       3221 -1305.14313938   OC1C2NC2C1O
O      0.10115516     1.37444314     0.21113239
C      0.05297806    -0.01223067     0.05896907
C     -1.33178628    -0.66191984     0.01422709
N     -1.96943473    -0.05009488    -1.18376912
C     -1.08152526    -1.23513994    -1.33683241
C      0.32282386    -0.63028561    -1.39714855
O      0.59469562     0.24478048    -2.45006587
H     -0.61136253     1.72964313    -0.33532241
H      0.71695826    -0.44990173     0.80772849
H     -1.93891663    -1.04149565     0.82669818
H     -2.93502666    -0.36834659    -1.22757861
H     -1.45563958    -2.14850350    -1.78248085
H      1.12090175    -1.37563778    -1.37276455
H     -0.19786673     0.78491513    -2.56208647
      13
Molecule       3222 -1240.65712880   OC1C2OC2C1O
O      0.13572749     1.36971375     0.22137572
C      0.05967326    -0.01463502     0.05972591
C     -1.33936499    -0.63315201    -0.00759091
O     -1.94720155    -0.04803976    -1.17892447
C     -1.09329579    -1.19998253    -1.34536506
C      0.32745998    -0.63149223    -1.39704668
O      0.62519063     0.24074586    -2.44536143
H     -0.55285745     1.75540785    -0.33332566
H      0.70651576    -0.47074764     0.81299736
H     -2.00991624    -0.95987618     0.77836798
H     -1.53008608    -2.06508715    -1.83005245
H      1.10836575    -1.39528705    -1.37143180
H     -0.14456563     0.80996153    -2.56408046
      17
Molecule       3223 -1642.35543286   CC12CC1C1CC21
C     -0.00887520     1.51837640     0.03475723
C      0.00880217     0.01859714     0.00891103
C     -0.90062630    -0.84868038     0.83695212
C      0.59503178    -0.97061476     1.00435477
C      1.30410854    -1.72773260    -0.15206736
C      0.37683066    -2.22842338    -1.22543674
C      0.70129901    -0.75976910    -1.15544369
H      0.97991566     1.93302808    -0.19612318
H     -0.71532421     1.92317167    -0.70137347
H     -0.30614501     1.89265194     1.01984980
H     -1.38691567    -0.31886509     1.65183630
H     -1.51487128    -1.64048845     0.42193874
H      1.08023529    -0.76396349     1.95045157
H      2.33089666    -2.06266038    -0.08039524
H      0.88087544    -2.74912164    -2.03498301
H     -0.60909704    -2.62697315    -1.01365483
H      1.19563126    -0.24304323    -1.96902554
      16
Molecule       3224 -1517.97427097   CC12CC1C1CN21
C      0.05044072     1.50579976     0.03103220
C     -0.00061692     0.01106205     0.04227889
C     -0.93992680    -0.81411243     0.87642627
C      0.54963581    -1.02926437     0.99433141
C      1.13690738    -1.73651686    -0.23817829
C      0.16526526    -2.07280123    -1.29746514
N      0.62538653    -0.67382693    -1.17451775
H      1.05254635     1.85748091    -0.23378646
H     -0.65070782     1.91141242    -0.70826392
H     -0.21558446     1.91374146     1.01100763
H     -1.35875592    -0.25471391     1.70811855
H     -1.62040211    -1.56429293     0.48843718
H      1.09219162    -0.90127904     1.92197004
H      2.17581452    -2.04848733    -0.28245489
H      0.56297210    -2.54371704    -2.19254775
H     -0.85954506    -2.34910671    -1.07911689
      16
Molecule       3225 -1517.52936676   CC12CC1C1NC21
C     -0.02072403     1.52997897     0.04159578
C      0.02364234     0.03115849     0.00904387
C     -0.88247948    -0.87660909     0.79723506
C      0.61043285    -0.95630992     1.01281922
C      1.33298231    -1.68818099    -0.15414717
N      0.31797330    -2.17125727    -1.12752661
C      0.75510063    -0.75079656    -1.13315802
H      0.96049839     1.96669768    -0.18164130
H     -0.73338226     1.92629095    -0.69285106
H     -0.32792196     1.89129797     1.02833421
H     -1.41930528    -0.37936298     1.60019368
H     -1.41391244    -1.69131355     0.32219893
H      1.08007388    -0.74910592     1.96612683
H      2.31824800    -2.13327364    -0.10601929
H      0.82713095    -2.63883511    -1.87737075
H      1.18783337    -0.29804074    -2.01671037
      15
Molecule       3226 -1456.25808718   CC12CC1C1OC21
C     -0.01700790     1.53518516     0.03935598
C      0.02506186     0.03628864     0.01579075
C     -0.87770577    -0.87535865     0.80203005
C      0.61470326    -0.94827597     1.02184021
C      1.32054603    -1.69008429    -0.15528360
O      0.33693663    -2.14156823    -1.09911247
C      0.74678900    -0.76731563    -1.12570597
H      0.96383555     1.96959622    -0.18860786
H     -0.73119302     1.92687034    -0.69569413
H     -0.32091915     1.90306887     1.02452869
H     -1.42476859    -0.38537248     1.60200006
H     -1.39747226    -1.69496239     0.32187075
H      1.08846838    -0.73834644     1.97198938
H      2.26749464    -2.21523705    -0.12916503
H      1.12072620    -0.36988457    -2.06246748
      16
Molecule       3227 -1516.45444304   CC12CC1N1CC21
C     -0.02913336     1.51306967     0.00913718
C     -0.02291721     0.01335297     0.00200418
C     -0.91697371    -0.85833907     0.84349277
C      0.58017418    -0.99218040     0.95604528
N      1.31840290    -1.73047702    -0.14610807
C      0.36580212    -2.25009249    -1.14696720
C      0.65474510    -0.80096147    -1.12691870
H      0.95340408     1.91614582    -0.26277341
H     -0.76087973     1.91367071    -0.70346798
H     -0.28683480     1.90036676     0.99990201
H     -1.34763322    -0.33771822     1.69466577
H     -1.57310246    -1.62132326     0.43924818
H      1.11270973    -0.85874449     1.88971265
H      0.87029367    -2.83383837    -1.91238863
H     -0.59380835    -2.65694568    -0.85038661
H      1.24189742    -0.31408319    -1.90074174
      16
Molecule       3228 -1518.05835724   CC12CN1C1CC21
C      0.04874055     1.48477248     0.05130257
C     -0.10147213    -0.00371229    -0.04868950
C     -0.96717375    -0.81853342     0.82950739
N      0.50407159    -0.93470590     0.97218905
C      1.08102688    -1.73293021    -0.18190068
C      0.14255742    -2.24697555    -1.23609868
C      0.52607854    -0.79138534    -1.22387554
H      1.07031399     1.79155184    -0.19992882
H     -0.63545978     1.99295276    -0.63887435
H     -0.16861582     1.82867504     1.06638291
H     -1.40807394    -0.31061350     1.68315520
H     -1.56156537    -1.64906539     0.46682062
H      2.08000458    -2.12578458    -0.04299589
H      0.65380357    -2.82101903    -2.00377936
H     -0.86393093    -2.59991659    -1.04187890
H      1.02646781    -0.30349625    -2.05009090
      16
Molecule       3229 -1519.05170473   CC12NC1C1CC21
C     -0.03672855     1.52531180     0.04730131
C      0.09696573     0.03694793     0.01403220
N     -0.85183693    -0.87416334     0.70564224
C      0.61000680    -0.93981350     0.99430800
C      1.30762223    -1.75692415    -0.13088572
C      0.34401262    -2.20695115    -1.19658453
C      0.76962250    -0.76327584    -1.15168212
H      0.89908022     2.00973247    -0.25331828
H     -0.82294216     1.87003718    -0.63554619
H     -0.28706305     1.87596624     1.05470755
H     -1.27534806    -0.33845666     1.46354768
H      0.98505922    -0.79669160     2.00010972
H      2.31287372    -2.14679527    -0.04025152
H      0.79997015    -2.78190278    -1.99710156
H     -0.66833629    -2.49033257    -0.93990808
H      1.30165061    -0.27797591    -1.96025567
      15
Molecule       3230 -1387.46861666   CC12NC1C1NC21
C     -0.03742837     1.53434043     0.05099713
C      0.09241024     0.04546984     0.01648504
N     -0.83499759    -0.87655622     0.71182749
C      0.62544950    -0.93376781     0.99166173
C      1.32494141    -1.71993689    -0.16250918
N      0.29693105    -2.15742980    -1.13835013
C      0.78490282    -0.75741811    -1.14623795
H      0.89043711     2.01891181    -0.27400516
H     -0.84198084     1.87956183    -0.60958015
H     -0.25990453     1.88534555     1.06462828
H     -1.24641962    -0.34042417     1.47777702
H      1.02034486    -0.78791797     1.98914575
H      2.29708972    -2.19137515    -0.10436223
H      0.80289795    -2.63664804    -1.88486998
H      1.24478409    -0.31428154    -2.02064572
      14
Molecule       3231 -1326.08815044   CC12NC1C1OC21
C     -0.03541724     1.53882810     0.05181020
C      0.09100585     0.04981251     0.02468404
N     -0.83187389    -0.87711404     0.71687145
C      0.62708291    -0.92606512     1.00199664
C      1.31313719    -1.72260986    -0.16488414
O      0.31947208    -2.12598126    -1.10593071
C      0.77592805    -0.77577120    -1.13979413
H      0.89260063     2.01932240    -0.27834662
H     -0.84061041     1.88153376    -0.60898553
H     -0.25393628     1.89689338     1.06367874
H     -1.25262589    -0.34600182     1.48115207
H      1.02618141    -0.77463987     1.99651186
H      2.24350687    -2.27576429    -0.12903418
H      1.17213685    -0.38748386    -2.07105716
      15
Molecule       3232 -1459.35170887   CC12OC1C1CC21
C     -0.08505770     1.51413821     0.05332741
C      0.13257858     0.03945412     0.01155221
O     -0.80534898    -0.82389906     0.67874786
C      0.59561627    -0.94845674     0.98223480
C      1.29416585    -1.78396535    -0.13587750
C      0.31965957    -2.18979312    -1.20877496
C      0.80520011    -0.76561623    -1.15758782
H      0.83310301     2.04768196    -0.21411691
H     -0.86471018     1.81234003    -0.65730710
H     -0.39476178     1.82603577     1.05422461
H      0.88966187    -0.86457196     2.02216669
H      2.28337077    -2.20957118    -0.03465358
H      0.74849655    -2.78581443    -2.00822833
H     -0.70524940    -2.42537320    -0.95238359
H      1.36577286    -0.29770246    -1.95634245
      14
Molecule       3233 -1327.66821928   CC12OC1C1NC21
C     -0.08754034     1.52512246     0.05754681
C      0.12952411     0.05020447     0.01586214
O     -0.79732498    -0.82285303     0.66382110
C      0.59017475    -0.94322949     0.98909566
C      1.31242491    -1.75099016    -0.14820297
N      0.29075203    -2.13608559    -1.15093563
C      0.84279395    -0.76067583    -1.14072736
H      0.82842814     2.06036371    -0.21462151
H     -0.87262880     1.82202590    -0.64728935
H     -0.39127241     1.83683032     1.06033821
H      0.88155157    -0.86285679     2.02983824
H      2.26343287    -2.25936926    -0.06414063
H      0.78897814    -2.63827237    -1.88732359
H      1.35096555    -0.33357861    -1.99556930
      13
Molecule       3234 -1265.33707622   CC12OC1C1OC21
C     -0.08088008     1.53141815     0.06193674
C      0.13039835     0.05618018     0.02012602
O     -0.78103061    -0.82142957     0.68058145
C      0.61051016    -0.93465657     0.98678802
C      1.30115765    -1.75189822    -0.17759208
O      0.29954868    -2.10491349    -1.12845550
C      0.81680170    -0.77670537    -1.15224215
H      0.83131061     2.06234523    -0.23031628
H     -0.87871200     1.82899428    -0.62796082
H     -0.36257583     1.84840888     1.06947803
H      0.92394433    -0.84778083     2.02011383
H      2.21004714    -2.33854119    -0.13409897
H      1.24689772    -0.40158324    -2.07321430
      15
Molecule       3235 -1453.96203004   OC12CC1C1CC21
O     -0.07725628     1.39626338     0.05422131
C      0.00100729     0.01619292     0.02549960
C     -0.26070410    -0.79782964    -1.21113175
C     -1.14594892    -0.95817663     0.01411207
C     -0.48204788    -1.75450544     1.17501075
C      0.91767294    -2.23203443     0.89069184
C      0.67987939    -0.77618840     1.18932822
H      0.71294979     1.75038988    -0.37030452
H     -0.73997388    -0.21642822    -1.99359593
H      0.39390666    -1.57897583    -1.58312982
H     -2.20849635    -0.75939434    -0.03009682
H     -1.05071851    -2.12211800     2.01926471
H      1.37174763    -2.78425990     1.70913790
H      1.23108923    -2.58676677    -0.08489122
H      1.11357476    -0.26628346     2.04006832
      14
Molecule       3236 -1328.89500030   OC12CC1C1NC21
O     -0.09290554     1.41074904     0.01843104
C     -0.01893493     0.03129910     0.02110432
C     -0.24187604    -0.83404325    -1.18679077
C     -1.16700665    -0.95133483     0.01429036
C     -0.49662785    -1.70996246     1.19791753
N      0.86211946    -2.16014015     0.78849868
C      0.62667976    -0.75659707     1.21374907
H      0.66425772     1.75065247    -0.47226188
H     -0.69494991    -0.29525728    -2.01381921
H      0.43465261    -1.63544495    -1.45512854
H     -2.22961860    -0.76091948    -0.05161786
H     -1.02089946    -2.18531081     2.01640416
H      1.26682684    -2.65122267     1.58596028
H      1.15589557    -0.30335910     2.04230440
      13
Molecule       3237 -1267.18571911   OC12CC1C1OC21
O     -0.21363277     1.41720962    -0.01445804
C     -0.08583442     0.04389317     0.00035535
C     -0.25117137    -0.85011694    -1.19598980
C     -1.19918391    -0.97963880    -0.01493672
C     -0.50943522    -1.70452366     1.18413360
O      0.83113205    -2.07932328     0.82066681
C      0.56851871    -0.72490144     1.21001336
H      0.54409419     1.78614329    -0.48305042
H     -0.69916079    -0.34773211    -2.04788169
H      0.45992086    -1.63344623    -1.42691447
H     -2.26585083    -0.82420533    -0.09911732
H     -0.98995600    -2.26856368     1.97377489
H      1.14494529    -0.29443718     2.02077129
      14
Molecule       3238 -1327.57848543   OC12CC1N1CC21
O     -0.03517192     1.38751601     0.04957578
C      0.02835392     0.01032032    -0.00111735
C     -0.26220407    -0.80811785    -1.22809000
C     -1.09659778    -0.97937676     0.02797579
N     -0.49004381    -1.75494892     1.18624793
C      0.85563459    -2.25607968     0.83704985
C      0.68616873    -0.81780474     1.13061949
H      0.71432231     1.74442703    -0.44056143
H     -0.80290908    -0.23973767    -1.97966944
H      0.40107224    -1.56026880    -1.64202631
H     -2.17109539    -0.85324690     0.03283747
H      1.27095440    -2.87290529     1.62988352
H      1.07703064    -2.61994186    -0.15956856
H      1.05021611    -0.34071214     2.03550915
      19
Molecule       3239 -1797.25238023   C(C1CC1)C1CC1
C     -0.15898900     1.62553011     0.01813826
C     -0.18568160     0.12740182    -0.21013863
C     -0.20848767    -0.82150427     0.96300809
C     -1.42845515    -0.67124221     0.08585466
C      1.24108378     2.17201195     0.21400837
C      2.08381432     2.55277358    -0.97848566
C      1.54327560     3.62240653    -0.05979056
H     -0.62788451     2.13875222    -0.83318266
H     -0.77664902     1.86520705     0.89509798
H      0.39636747    -0.20043925    -1.06790509
H      0.36171502    -1.74184258     0.90041036
H     -0.24865071    -0.39355332     1.95995457
H     -2.28322898    -0.14250947     0.49572961
H     -1.69093930    -1.48853604    -0.57690608
H      1.77939471     1.72352996     1.04533831
H      3.14716886     2.34118235    -0.95443458
H      1.63741693     2.46197133    -1.96395087
H      0.73556907     4.24564428    -0.43043726
H      2.23728036     4.14068991     0.59278795
      17
Molecule       3240 -1609.29886154   C(C1CC1)C1CO1
C      0.03790101     1.46828103    -0.48597026
C     -0.06416316    -0.01398717    -0.18455903
C     -0.29597895    -0.48042717     1.22978202
C     -1.38761920    -0.62671055     0.19790431
C      1.39927185     2.03892800    -0.16099538
C      1.58505429     3.42521505     0.28332926
O      1.65824706     2.34252406     1.21322077
H     -0.17852736     1.65066344    -1.54788129
H     -0.71510755     2.01735717     0.09210406
H      0.58983981    -0.63781960    -0.78962679
H      0.21450196    -1.37460101     1.56963844
H     -0.40969415     0.28179734     1.99240127
H     -2.24805467     0.03105652     0.27026967
H     -1.62181272    -1.61988942    -0.16930977
H      2.23961588     1.55693452    -0.66571842
H      2.52468211     3.94037656     0.08773198
H      0.71607259     4.07417809     0.38951839
      18
Molecule       3241 -1667.96534931   C(C1CC1)N1CC1
C     -0.22213155     1.63828662     0.04186827
C     -0.21484701     0.15071388    -0.21689922
C     -0.18491634    -0.81664472     0.93587133
C     -1.43737639    -0.67121196     0.10663135
N      1.12475266     2.14625026     0.29715395
C      1.89270751     2.54390257    -0.87849891
C      1.33214455     3.56723105     0.04623659
H     -0.69968256     2.16259347    -0.80838320
H     -0.83171817     1.85256306     0.92901581
H      0.33937190    -0.14386557    -1.10445060
H      0.39909151    -1.72432319     0.83276407
H     -0.18573148    -0.40165291     1.93816987
H     -2.28624625    -0.16318043     0.55333871
H     -1.71021307    -1.47658597    -0.56628371
H      2.95095885     2.29956133    -0.86117491
H      1.41899690     2.44951684    -1.85522093
H      0.48725979     4.15159204    -0.31653402
H      1.97245608     4.08540719     0.75452447
      17
Molecule       3242 -1542.96671810   C(C1CN1)N1CC1
C     -0.01700838     1.47282838     0.36218289
C      0.02423615    -0.00707212     0.06478873
C     -1.21817539    -0.72693192    -0.30270889
N     -0.16004074    -0.51327154    -1.30677903
N      1.28753971     2.08922401     0.15255552
C      1.56122845     2.61993100    -1.17732170
C      1.30756135     3.53454795    -0.02908560
H     -0.81022807     1.94788753    -0.24864461
H     -0.28810727     1.62600661     1.41483804
H      0.79051395    -0.54493947     0.61820642
H     -1.36163988    -1.75975829     0.00119964
H     -2.13683338    -0.14981159    -0.38199132
H     -0.42829861     0.25188666    -1.92175992
H      2.56734714     2.46331020    -1.55454024
H      0.77778332     2.54808111    -1.93101962
H      0.35629318     4.06579023    -0.02028766
H      2.12618571     4.06147849     0.45279400
      15
Molecule       3243 -1421.82162254   C(C1CO1)C1CO1
C     -0.16867195     1.62932627     0.01092217
C     -0.15085392     0.14896541     0.31544257
C     -1.25543515    -0.74137915    -0.05648353
O     -0.04410615    -0.72536922    -0.81389159
C      1.21567190     2.14525659    -0.30833516
C      1.65740873     3.49150650     0.07064114
O      2.08641237     2.34718367     0.81072262
H     -0.83375521     1.81226545    -0.84155167
H     -0.56516137     2.17655009     0.87455200
H      0.47903972    -0.13977115     1.15768632
H     -1.43845303    -1.64938984     0.51623002
H     -2.12843325    -0.32960076    -0.56225197
H      1.69848515     1.66868798    -1.16231603
H      2.43166544     3.99287595    -0.50826747
H      0.96796955     4.15439377     0.59288905
      16
Molecule       3244 -1480.50191552   C(C1CO1)N1CC1
C     -0.00548754     1.49615575     0.45838292
C      0.04278084     0.02628891     0.12564529
C     -1.15052359    -0.70430316    -0.31422298
O     -0.14352595    -0.32076462    -1.25141317
N      1.29275979     2.11350039     0.21825606
C      1.54446885     2.54948531    -1.15381149
C      1.28337895     3.54281105    -0.07607591
H     -0.81615598     1.96423354    -0.12855551
H     -0.24961952     1.62071128     1.52146983
H      0.84075886    -0.52958789     0.61823894
H     -1.23171532    -1.77310162    -0.12214301
H     -2.10015250    -0.17803631    -0.40704323
H      2.55377985     2.38675312    -1.51999214
H      0.76004811     2.38237231    -1.88820702
H      0.32205510     4.05460978    -0.09200961
H      2.09662431     4.11856605     0.35635784
      17
Molecule       3245 -1605.61287092   C1CC1OC1CC1
C     -0.17068759     0.94882121    -0.50832162
C      1.13447555     1.04376678     0.26052038
C      0.36344728    -0.23395678     0.25929077
O     -0.24292825    -0.58668123     1.46805234
C     -1.34634251    -1.42796166     1.30091396
C     -1.12302475    -2.91625304     1.20812301
C     -1.69565781    -2.29116826     2.46706862
H     -1.02640580     1.46225960    -0.08429873
H     -0.14130237     0.92618733    -1.59216646
H      2.06732272     1.08718793    -0.28992721
H      1.12164917     1.61167924     1.18367372
H      0.75051150    -1.07917829    -0.30897594
H     -2.15230604    -0.99449108     0.70958398
H     -1.77410182    -3.50470249     0.57100341
H     -0.09642036    -3.26172110     1.25714625
H     -1.03876877    -2.22600760     3.32680810
H     -2.74237252    -2.44651426     2.70230819
      17
Molecule       3246 -1656.23719733   C1CC11CC2CC12
C     -0.05955940     1.50059491    -0.04426053
C      1.26021206     0.75746197     0.01224430
C     -0.03043047    -0.00037103    -0.01639023
C     -0.54196453    -0.95733931     1.08449121
C     -1.00350000    -1.91823382    -0.02309777
C     -1.95411290    -1.23011495    -0.96269583
C     -0.47881843    -0.96240597    -1.09992879
H     -0.38605213     2.02223196     0.84988042
H     -0.32972130     1.99384835    -0.97265565
H      1.87759570     0.74996684    -0.88093661
H      1.82337400     0.78090799     0.94029608
H      0.27266838    -1.36339999     1.69075559
H     -1.32564698    -0.57975242     1.75124865
H     -0.92366552    -2.99739938     0.01754085
H     -2.38579492    -1.86395847    -1.73115811
H     -2.61908798    -0.44872139    -0.60121233
H      0.06976630    -1.18786365    -2.00727281
      16
Molecule       3247 -1529.23492839   C1CC11CC2NC12
C     -0.05214607     1.49958902    -0.05331264
C      1.26981345     0.76209788     0.01626495
C     -0.02315443     0.00449279    -0.00842531
C     -0.54161383    -0.95937860     1.09069264
C     -0.95601521    -1.91777663    -0.03710168
N     -1.92278213    -1.17858241    -0.88733309
C     -0.45982886    -0.97597335    -1.07794862
H     -0.38584278     2.02737435     0.83417387
H     -0.32588373     1.98047438    -0.98659873
H      1.89205249     0.74418111    -0.87338518
H      1.82799504     0.79286318     0.94690792
H      0.26298690    -1.35411671     1.71702003
H     -1.36133703    -0.59876209     1.71786115
H     -0.94740627    -3.00033321    -0.01862311
H     -2.22413445    -1.82667707    -1.61615612
H      0.01068429    -1.16937082    -2.03502145
      15
Molecule       3248 -1467.29158618   C1CC11CC2OC12
C     -0.04188983     1.50602490    -0.04726251
C      1.27568964     0.76215572     0.01296512
C     -0.02191446     0.01031533     0.00046404
C     -0.53593999    -0.95841626     1.09883388
C     -0.95995823    -1.90565232    -0.03986491
O     -1.87994748    -1.19330966    -0.87293533
C     -0.47379304    -0.96906708    -1.06643601
H     -0.36644462     2.03588093     0.84234870
H     -0.31977595     1.98847815    -0.97854053
H      1.89059155     0.73860943    -0.88149789
H      1.84101095     0.79090885     0.93903009
H      0.26960327    -1.36018165     1.71983509
H     -1.35459684    -0.60600435     1.73151151
H     -1.01993892    -2.98754971    -0.03992606
H     -0.07305620    -1.13828254    -2.05980287
      16
Molecule       3249 -1529.23053582   C1C2N1CC21CC1
C      0.09013899     1.44280147    -0.09117540
C      1.33286958     0.64880323    -0.00102075
N     -0.03449932    -0.01854380     0.06384066
C      0.23421729    -0.60080235    -1.30384450
C      1.64494155    -0.00036442    -1.32694155
C      2.46673769     0.52481319    -2.46787283
C      2.91144140    -0.70362850    -1.70221602
H     -0.23000558     1.98729112     0.79222171
H     -0.18826532     1.90195091    -1.03805558
H      1.99358745     0.67979699     0.86049668
H      0.21619003    -1.69256613    -1.25458173
H     -0.47328178    -0.26055809    -2.06891594
H      2.08555745     0.38690102    -3.47468010
H      3.01868110     1.44785527    -2.32182152
H      3.76493127    -0.60783760    -1.03816267
H      2.83481750    -1.67030357    -2.19051665
      15
Molecule       3250 -1464.28895337   C1CC11OC2CC12
C     -0.05892541     1.48900207    -0.00695241
C      1.25270156     0.70883695     0.03903932
C     -0.05253840     0.00038806    -0.07970724
O     -0.55096687    -0.82180558     0.99331424
C     -0.93851861    -1.81702008     0.03686354
C     -1.98055532    -1.28978795    -0.89758077
C     -0.51503518    -0.96823875    -1.13856390
H     -0.40086363     1.93506056     0.92058132
H     -0.30003245     2.05441249    -0.90103003
H      1.90605795     0.73978285    -0.82719747
H      1.76300883     0.64528881     0.99385869
H     -0.77174838    -2.85597757     0.29362708
H     -2.40183544    -2.01624698    -1.58607120
H     -2.66580823    -0.51903785    -0.55687190
H      0.01835932    -1.22423676    -2.04373660
      15
Molecule       3251 -1405.09410263   C1NC11CC2NC12
C     -0.05657881     1.50215801    -0.05918299
N      1.20319625     0.73101629     0.08751591
C     -0.07299390     0.02992269    -0.00163469
C     -0.54007033    -0.96349472     1.09060788
C     -0.91633732    -1.93128298    -0.04344804
N     -1.91883224    -1.22572807    -0.87929128
C     -0.46605398    -0.96162249    -1.08097568
H     -0.33147863     2.08544042     0.81531486
H     -0.27262394     1.98166810    -1.01063000
H      1.69128799     0.69104328    -0.80504689
H      0.30464097    -1.30536904     1.69287055
H     -1.36574548    -0.65008290     1.73366635
H     -0.85921351    -3.01226421    -0.03591156
H     -2.20083668    -1.87475197    -1.61504516
H      0.00591871    -1.12191725    -2.04395470
      14
Molecule       3252 -1342.75668447   C1NC11CC2OC12
C     -0.04724822     1.50821386    -0.05577527
N      1.20974628     0.73419021     0.08432536
C     -0.06823709     0.03554430     0.00627545
C     -0.52961692    -0.96310095     1.09844547
C     -0.91596503    -1.91937428    -0.04554522
O     -1.87098211    -1.23677479    -0.86667756
C     -0.47809767    -0.95689556    -1.07128714
H     -0.31563529     2.09231420     0.82008127
H     -0.26833496     1.98691702    -1.00647779
H      1.69451748     0.69026878    -0.80993611
H      0.31668555    -1.31095739     1.69566167
H     -1.35381624    -0.65863172     1.74727298
H     -0.93033008    -3.00251232    -0.05824188
H     -0.07559863    -1.09867135    -2.06899815
      15
Molecule       3253 -1405.03260670   C1NC11CN2CC12
C     -0.06357013     1.51807082    -0.03431981
N      1.19265728     0.73893666     0.05695818
C     -0.08257762     0.03993114    -0.00455968
C     -0.50342806    -0.99348195     1.04483342
N     -0.85554591    -1.99483982    -0.03300031
C     -1.91500263    -1.36008295    -0.83569033
C     -0.51786110    -0.93643341    -1.07148083
H     -0.30766732     2.08842444     0.85801396
H     -0.30930478     2.01314105    -0.97096517
H      1.65747528     0.71358664    -0.84821324
H      0.34044835    -1.35338452     1.63658286
H     -1.34240207    -0.74614910     1.70390185
H     -2.36694775    -2.03834975    -1.55348170
H     -2.61044637    -0.67599670    -0.35289493
H      0.03234249    -1.17430883    -1.97787501
      15
Molecule       3254 -1471.37165274   C1C2CC3(CO3)C12
C     -0.00126829     1.42449200     0.16728902
C      1.31774309     0.74383853    -0.03927357
C      1.76230172     0.05683930     1.26295728
C      0.45816091    -0.76671120     1.20027460
C      0.24067625    -2.15197292     1.60948854
O     -0.38056781    -1.06156051     2.30710878
C      0.00972468    -0.06755043    -0.05789024
H     -0.26584620     1.82837370     1.14125579
H     -0.36829932     2.00653393    -0.67192259
H      1.96606094     0.97270739    -0.87449827
H      2.65557273    -0.56396621     1.15731608
H      1.87865089     0.70907252     2.13407125
H     -0.43800277    -2.78828977     1.04152466
H      1.01594805    -2.68218535     2.16247697
H     -0.50617613    -0.52761779    -0.89162747
      14
Molecule       3255 -1342.77488224   C1OC11CC2NC12
C     -0.04016967     1.49903548    -0.03981584
O      1.14976545     0.69080116     0.05917449
C     -0.10457150     0.04224043    -0.00031667
C     -0.55520646    -0.95508434     1.09428368
C     -0.89288435    -1.93744976    -0.04019638
N     -1.89611179    -1.25533861    -0.89091852
C     -0.44577459    -0.96743289    -1.08078045
H     -0.28108845     2.07631243     0.85147178
H     -0.16976593     2.02415101    -0.98488410
H      0.30183857    -1.26919237     1.69506895
H     -1.38780786    -0.66323883     1.73821750
H     -0.81361428    -3.01667026    -0.02307492
H     -2.16049431    -1.90946592    -1.62813456
H      0.04858343    -1.11816201    -2.03214714
      13
Molecule       3256 -1279.93357398   C1OC11CC2OC12
C     -0.03161271     1.50609836    -0.03518175
O      1.15645305     0.69551751     0.05745160
C     -0.09827016     0.04907897     0.00762150
C     -0.54480441    -0.95322431     1.10173788
C     -0.89564048    -1.92219190    -0.04294698
O     -1.84916284    -1.25763482    -0.87878134
C     -0.45734607    -0.96275556    -1.07318934
H     -0.26703253     2.08275940     0.85777775
H     -0.16581199     2.03058692    -0.97983591
H      0.31327425    -1.27518092     1.69766649
H     -1.37493628    -0.66900071     1.75183118
H     -0.89345160    -3.00523455    -0.04747470
H     -0.03322224    -1.10099042    -2.06062435
      14
Molecule       3257 -1342.35947097   C1OC11CN2CC12
C     -0.04809661     1.51448772    -0.01694032
O      1.13377867     0.69493919     0.01676518
C     -0.12345300     0.05311433    -0.00586071
C     -0.52014982    -0.98393520     1.04918384
N     -0.83368530    -1.99936396    -0.02632329
C     -1.89972268    -1.39591061    -0.84219421
C     -0.51105403    -0.94083141    -1.07311423
H     -0.24909243     2.07576185     0.89463548
H     -0.21118892     2.05966038    -0.94573315
H      0.33883192    -1.31123050     1.63885154
H     -1.36389085    -0.76144007     1.71062777
H     -2.32951587    -2.08747323    -1.56049105
H     -2.61647933    -0.72608509    -0.37022823
H      0.06022736    -1.16163968    -1.96832404
      15
Molecule       3258 -1569.31333067   C1C=CC=CC=C1
C     -0.03595382     1.51066564    -0.05624711
C      1.38381354     2.01777117    -0.02556062
C      2.18069612     1.84201488     1.04578708
C      1.87097492     1.02935146     2.19849948
C      1.10075448    -0.09253308     2.19975999
C      0.45243884    -0.67532570     1.04861530
C      0.00097145     0.00355342    -0.02329821
H     -0.57743794     1.88340609     0.82471932
H     -0.56126266     1.87031500    -0.94395184
H      1.76047941     2.55251634    -0.89331643
H      3.15494588     2.32697210     1.05140746
H      2.40461100     1.26851196     3.11582088
H      1.07026553    -0.67506239     3.11800494
H      0.34992871    -1.75875304     1.05599799
H     -0.36363277    -0.54142131    -0.88984075
      17
Molecule       3259 -1696.31559961   C1CC=CC=CC1
C     -0.02746841     1.50672707    -0.05049329
C      1.35784832     2.16427007     0.00685080
C      2.09915742     2.04279570     1.30895725
C      2.01160031     1.07258436     2.23109515
C      1.22467069    -0.15880852     2.23205446
C      0.38037356    -0.64684938     1.31102688
C     -0.04210493    -0.02659115     0.00850182
H     -0.64327946     1.90084174     0.76629063
H     -0.51248509     1.81595222    -0.98377526
H      1.98654199     1.77193577    -0.80733368
H      1.24165942     3.23229909    -0.21891983
H      2.79230268     2.85567808     1.51710245
H      2.63838884     1.19077128     3.11285437
H      1.38129538    -0.77626838     3.11440545
H     -0.06602046    -1.61709658     1.52056046
H     -1.06025008    -0.37011722    -0.21627875
H      0.57756934    -0.43314301    -0.80562159
      15
Molecule       3260 -1503.19077539   C1OCC=CC=C1
C     -0.04730726     1.47293968    -0.08022711
O      1.21703522     2.10581475     0.04671019
C      2.00673168     2.14298014    -1.11660215
C      2.47066717     0.82347875    -1.66496555
C      2.03867154    -0.41028204    -1.36642515
C      0.93522333    -0.81312900    -0.49925789
C      0.00187264    -0.02598608     0.05102902
H     -0.66698080     1.89086052     0.72027184
H     -0.52257153     1.75761243    -1.03453539
H      1.50383239     2.71345874    -1.92028280
H      2.88967089     2.73301155    -0.83690449
H      3.28323005     0.91829277    -2.38397665
H      2.55333972    -1.23624172    -1.85267575
H      0.85853307    -1.88374053    -0.32427003
H     -0.78320882    -0.48104815     0.64960878
      17
Molecule       3261 -1690.76590587   C1CC=CCC=C1
C     -0.09075285     1.42653653     0.14902619
C      1.19828009     2.26294563     0.08046748
C      2.29612025     1.84271587     1.02389457
C      2.70948578     0.61125450     1.31986421
C      2.25730964    -0.72527017     0.79931432
C      1.01712787    -0.87238906    -0.03859439
C      0.03983712    -0.00591501    -0.30145608
H     -0.47676757     1.45865192     1.17727755
H     -0.85235745     1.91648881    -0.46872490
H      1.57158770     2.25000452    -0.95288548
H      0.94212397     3.30807430     0.28978283
H      2.81959836     2.66247039     1.51270633
H      3.53531801     0.52654637     2.02552036
H      3.10144364    -1.16080894     0.23834393
H      2.15477916    -1.40906258     1.65890208
H      0.91135511    -1.87353425    -0.45529517
H     -0.78409873    -0.37191916    -0.91147881
      14
Molecule       3262 -1388.39419313   C1OC=NCC=C1
C     -0.10253338     1.43794971     0.23147811
O      1.07433927     2.24890427     0.22324544
C      2.20605826     1.89237035     0.88491599
N      2.75655191     0.78880086     1.13270590
C      2.35735523    -0.52769543     0.69850305
C      1.04830555    -0.81051589     0.01747542
C      0.02097968     0.00512103    -0.19040720
H     -0.54366168     1.48946633     1.23884281
H     -0.78903294     1.96214817    -0.43973175
H      2.71111400     2.80537851     1.20509869
H      3.16578513    -0.88548268     0.04150685
H      2.42636253    -1.19453375     1.57281238
H      0.95806663    -1.84259183    -0.32008254
H     -0.86951944    -0.38953692    -0.67492319
      17
Molecule       3263 -1634.99098173   C1CC=CCCO1
C     -0.02775992     1.34628397    -0.04747144
C      1.25370483     2.17765143     0.06370127
C      2.07305917     1.98229804     1.31674230
C      2.34994023     0.83460311     1.93791142
C      1.91312256    -0.55568760     1.54307162
C      0.46665966    -0.70312181     1.06172889
O      0.18761890    -0.04640020    -0.15858025
H     -0.68444758     1.56045926     0.81151439
H     -0.56169554     1.63660534    -0.95913059
H      1.87569858     1.96455127    -0.81824841
H      0.96791854     3.23352444    -0.01891019
H      2.51399391     2.88873808     1.72685315
H      2.99731878     0.88531798     2.81116796
H      2.57589462    -0.93780688     0.75260251
H      2.04498251    -1.23099884     2.39743337
H      0.25860610    -1.76359582     0.88116058
H     -0.22299406    -0.35231050     1.84676119
      19
Molecule       3264 -1825.15647130   C1CCC=CCC1
C     -0.04503005     1.53085429    -0.02592159
C      1.33881558     2.19356759     0.02214156
C      2.22903104     1.94066588    -1.20835752
C      2.76688944     0.53519518    -1.34582101
C      2.05256415    -0.59054378    -1.34547981
C      0.55177346    -0.70214979    -1.20718860
C     -0.05554351    -0.00337137     0.02299046
H     -0.63895324     1.90806400     0.81590997
H     -0.56785508     1.86234378    -0.93525576
H      1.19650171     3.27681678     0.12266634
H      1.87221889     1.86570589     0.92369942
H      1.65887172     2.20714630    -2.11189573
H      3.07298246     2.63799396    -1.17690406
H      3.84454211     0.45001664    -1.46977394
H      2.58834147    -1.52944536    -1.46918588
H      0.06748103    -0.30058517    -2.11091511
H      0.28020895    -1.76268542    -1.17477039
H      0.46829647    -0.34591677     0.92471444
H     -1.09633401    -0.33560566     0.12398042
      16
Molecule       3265 -1524.96284393   C1CCN=COC1
C     -0.03821765     1.50387142    -0.10793030
C      1.33765743     2.15831497     0.00135481
C      2.26889764     1.82554143    -1.16905566
N      2.65500612     0.44548127    -1.39898961
C      1.91426836    -0.56996484    -1.32735372
O      0.61676713    -0.76144419    -0.95576831
C      0.01048925    -0.00378510     0.09523499
H     -0.70712426     1.91018347     0.66107259
H     -0.49733687     1.72861048    -1.07925720
H      1.23053165     3.24903704     0.04258867
H      1.81252719     1.85468578     0.94395734
H      1.80552160     2.19043479    -2.09903042
H      3.19469515     2.40024347    -1.05325062
H      2.31312329    -1.52947836    -1.66169119
H      0.53579930    -0.23069037     1.03422279
H     -0.99970147    -0.41541079     0.16695315
      14
Molecule       3266 -1339.03806335   C1CN=COCO1
C     -0.01670657     1.34012962    -0.05100522
C      1.29599589     2.10674437     0.07901514
N      2.09221696     1.90697603     1.27510090
C      2.28110204     0.80015778     1.84642191
O      1.77990392    -0.44863217     1.61966374
C      0.44678720    -0.62015606     1.14461140
O      0.17856034    -0.06669270    -0.09391357
H     -0.69286489     1.59606606     0.77999853
H     -0.50730319     1.61227456    -0.99048518
H      1.92631625     1.85543418    -0.78575318
H      1.07102067     3.17733303    -0.00096753
H      3.00632888     0.74232908     2.65856958
H      0.32731670    -1.70073315     1.05447592
H     -0.23835088    -0.21360387     1.90664995
      17
Molecule       3267 -1633.41656047   C1COCC=CC1
C     -0.01111128     1.59781990    -0.05846279
C      1.47997451     1.92997534    -0.09737409
O      2.07827190     1.88554249     1.18376356
C      2.49272027     0.61268575     1.62451790
C      1.42579996    -0.42326642     1.88642649
C      0.26225925    -0.62582943     1.26726525
C     -0.34390250     0.10971634     0.09832167
H     -0.45134595     2.16839443     0.76741021
H     -0.47582644     1.96220876    -0.98365494
H      2.01369534     1.26528109    -0.79846277
H      1.61688631     2.95781768    -0.45115583
H      3.22800143     0.18851291     0.91316362
H      3.03871681     0.79901896     2.55590669
H      1.69968032    -1.12497823     2.67350019
H     -0.32652373    -1.47614628     1.60822714
H     -1.43407396    -0.00048471     0.14543065
H     -0.04647018    -0.41907091    -0.82194779
      15
Molecule       3268 -1446.34092753   C1OCC=CCO1
C     -0.03539801     1.42709974    -0.28105255
O      1.16932407     2.03930596     0.07931070
C      2.23505600     1.90340706    -0.83790780
C      2.62024404     0.51274516    -1.26439064
C      1.90069504    -0.60789510    -1.26377779
C      0.47609406    -0.83606394    -0.83640519
O     -0.09056719     0.07715649     0.08036408
H     -0.81308644     1.92676091     0.30188862
H     -0.23341257     1.55366706    -1.36161708
H      2.02365606     2.49324336    -1.75054148
H      3.09264273     2.38541269    -0.35557670
H      3.62517011     0.46462790    -1.68206944
H      2.36244440    -1.50196728    -1.68099525
H     -0.14866373    -0.89005366    -1.74868812
H      0.39496518    -1.81606811    -0.35325019
      21
Molecule       3269 -1956.23692428   C1CCCCCC1
C     -0.02888007     1.48991219    -0.04799301
C      1.35759077     2.15417965     0.00488459
C      2.03721022     2.05158281     1.38244971
C      2.81884942     0.75331646     1.66664365
C      2.21048751    -0.55960123     1.13430484
C      0.67811156    -0.68543659     1.21227854
C     -0.05320487    -0.04346579     0.02089166
H     -0.63104637     1.89574665     0.77746078
H     -0.53814683     1.79774262    -0.96996021
H      2.00903108     1.74067177    -0.77729251
H      1.23023647     3.21501993    -0.24205746
H      2.72834649     2.89277828     1.51225403
H      1.26432759     2.18881416     2.14986736
H      3.83087047     0.84573297     1.25284335
H      2.95152595     0.67296326     2.75287474
H      2.50679130    -0.70193053     0.08690042
H      2.67335266    -1.38862830     1.68257278
H      0.41702379    -1.75036080     1.23102705
H      0.30548770    -0.26897600     2.15825750
H     -1.10151981    -0.36769543     0.02773445
H      0.38109525    -0.45106980    -0.90318765
      19
Molecule       3270 -1767.20220678   C1CCCOCC1
C     -0.01093377     1.47845223    -0.06161298
C      1.39054525     2.11115470     0.00072181
C      2.04952376     1.97822693     1.38428196
C      2.73804439     0.62535587     1.64154515
O      2.12954989    -0.49669276     1.03064435
C      0.73145229    -0.64175707     1.22208888
C     -0.04969876    -0.05235005     0.04413249
H     -0.61790946     1.91217645     0.74591622
H     -0.49944639     1.77533768    -0.99751441
H      2.03809746     1.67302253    -0.76903505
H      1.29560594     3.17594087    -0.24156723
H      2.80884556     2.75769258     1.52102905
H      1.28922264     2.16757578     2.15249545
H      3.75173824     0.64207286     1.22647761
H      2.83423692     0.46667554     2.72881919
H      0.53801173    -1.71921748     1.28564758
H      0.41151089    -0.19915296     2.17807557
H     -1.09388898    -0.38552067     0.10823606
H      0.36687894    -0.49680364    -0.86841276
      17
Molecule       3271 -1583.21203790   C1CCOCOC1
C     -0.05118994     1.49193203    -0.02970806
C      1.23014132     2.31441449     0.16672286
C      2.15761662     1.78073210     1.26292290
O      2.71023775     0.52518678     0.87282565
C      2.00741366    -0.60353409     1.31502262
O      0.61806550    -0.51864353     1.15364415
C      0.17877361    -0.02055086    -0.10844969
H     -0.73964719     1.67012245     0.80563202
H     -0.56614279     1.82394226    -0.93982862
H      1.80869135     2.33051589    -0.76523148
H      0.96847272     3.35534458     0.39414525
H      3.00627662     2.45965353     1.39790600
H      1.63389281     1.69616908     2.22487302
H      2.43628261    -1.43885373     0.74104705
H      2.15056267    -0.77943533     2.39191831
H     -0.76498660    -0.53133915    -0.32705949
H      0.89499263    -0.27625776    -0.90118479
      17
Molecule       3272 -1574.50785405   C1COCCOC1
C      0.01970426     1.47525509     0.21417449
C      1.38832772     2.10590509    -0.06787230
O      2.34611430     2.02916771     0.97171835
C      2.47667730     0.82585447     1.71219372
C      2.11917288    -0.48468561     1.01165346
O      0.73200785    -0.76458742     1.00883963
C     -0.01477399    -0.04682615     0.04720302
H     -0.32609077     1.75635605     1.21571912
H     -0.69465063     1.90072536    -0.50270573
H      1.79154233     1.67113161    -0.99888213
H      1.26759330     3.17912292    -0.24851501
H      3.52994380     0.78298675     2.01605412
H      1.86983695     0.87698319     2.62970985
H      2.53348174    -0.51204210    -0.00929824
H      2.58246671    -1.29954204     1.57869796
H     -1.04132865    -0.41369289     0.14501275
H      0.33450937    -0.30208073    -0.96934671
      13
Molecule       3273 -1250.93824394   N=C1NC2COC12
N     -0.10160793     1.24365357    -0.45236221
C     -0.02793836     0.01934863    -0.15782448
N      0.99466761    -0.91061975     0.09469266
C      0.08638509    -2.00170662     0.45241267
C     -0.50363078    -1.96152462     1.87702220
O     -1.53615561    -1.03296913     1.47521028
C     -1.09459361    -1.04950641     0.10061777
H      0.81802355     1.68914473    -0.47221588
H      1.88736995    -0.71263247     0.52814833
H      0.30037038    -2.96456748    -0.01001767
H     -0.93864110    -2.91172813     2.21090458
H      0.14854376    -1.56027599     2.66176473
H     -1.89770271    -1.21741948    -0.61629927
      14
Molecule       3274 -1381.72627751   N=C1OC2CCC12
N     -0.11638359     1.21183954    -0.48572708
C     -0.06558390     0.02942675    -0.07276828
O      0.98585118    -0.68340844     0.48383455
C      0.16933001    -1.89240135     0.58608990
C     -0.51363861    -2.01851600     1.96257751
C     -1.73627762    -1.21280191     1.41928620
C     -1.04905484    -1.11229004     0.01919885
H      0.78043874     1.68636117    -0.36682550
H      0.66503965    -2.74446911     0.12229878
H     -0.75857513    -3.04957620     2.22897322
H      0.05183559    -1.56664706     2.77959899
H     -2.65613209    -1.79930769     1.39056149
H     -1.94887871    -0.25569143     1.89825836
H     -1.61914493    -1.36949332    -0.87048443
      13
Molecule       3275 -1251.69564787   N=C1OC2CNC12
N     -0.11472310     1.21027024    -0.51646310
C     -0.06037861     0.04253225    -0.07239902
O      1.00171466    -0.66960602     0.47881537
C      0.20677631    -1.88838551     0.57325589
C     -0.52379428    -2.05033711     1.91818250
N     -1.61286137    -1.14444697     1.44534826
C     -1.03537107    -1.11321338     0.07093489
H      0.78065957     1.69245986    -0.41821988
H      0.70567716    -2.73126863     0.09838983
H     -0.84226886    -3.08574708     2.08906525
H      0.01236150    -1.68696860     2.79993955
H     -2.53138758    -1.56873601     1.47508136
H     -1.68275739    -1.37063429    -0.76590423
      12
Molecule       3276 -1187.63822626   N=C1OC2COC12
N      0.00852984     1.11888168     0.36748586
C     -0.02203593    -0.07984172     0.01433621
O      1.00018233    -0.94016306    -0.38260852
C      0.06015999    -2.01981656    -0.64798565
C     -0.22912002    -2.86923372     0.59325762
O     -1.26931285    -1.95118126     1.02106525
C     -1.10385230    -1.13497564    -0.15706661
H      0.96104952     1.48851656     0.37589542
H      0.20367715    -2.46245714    -1.63076984
H     -0.64471188    -3.86104148     0.38037214
H      0.59396082    -2.94861031     1.31019540
H     -2.03813964    -0.88493958    -0.65826523
      15
Molecule       3277 -1500.88593311   O=C1CC2CCC12
O      0.10378715     0.07715277    -0.61449141
C      0.04855909     1.18814042    -0.17232241
C     -1.10211181     2.06523974     0.36553337
C     -0.07499039     3.20611851     0.60894729
C      0.60066555     3.18570416     2.00493635
C      1.72539137     2.25418920     1.46246382
C      1.08401972     2.29738601     0.03705428
H     -1.82809231     2.28535100    -0.42493741
H     -1.64736660     1.67762401     1.23163518
H     -0.32671033     4.17608520     0.18246563
H      0.97327913     4.16274667     2.32093359
H     -0.01321329     2.78071647     2.81451226
H      2.71782850     2.70804668     1.48773135
H      1.79714819     1.25981330     1.90972741
H      1.73487459     2.54434681    -0.80252072
      14
Molecule       3278 -1385.18573721   O=C1CC2CCN12
O     -0.03719547     0.04824785     0.39697305
C     -0.07522269     1.20544365     0.09843076
C     -1.18469484     2.26769111    -0.09565215
C     -0.02350982     3.28426251    -0.02208191
C      0.53279239     3.71292620     1.36660807
C      1.63603892     2.62482344     1.19339538
N      0.97354134     2.15265925    -0.06917545
H     -1.70395238     2.22787992    -1.05657163
H     -1.92263479     2.28510278     0.70942084
H      0.04230728     4.02527149    -0.82054810
H      0.89008743     4.74222424     1.42873864
H     -0.15198118     3.52870234     2.19858449
H      2.63462667     3.02040828     0.99455573
H      1.70254143     1.84810391     1.95885864
      13
Molecule       3279 -1308.36289047   O=C1CC2COC12
O      0.04366570     0.06746385    -0.60611241
C      0.01622431     1.17735503    -0.16771955
C     -1.11599454     2.12650453     0.29332549
C     -0.05099097     3.22248749     0.57228111
C      0.60434738     3.12325981     1.95746242
O      1.54628864     2.12088411     1.49754426
C      1.09328697     2.25051320     0.13075391
H     -1.79133526     2.36364345    -0.53525289
H     -1.71779934     1.78739455     1.14149105
H     -0.21447056     4.20608062     0.13873738
H      1.12952412     4.02925169     2.28319269
H     -0.02698776     2.75716740     2.77572134
H      1.90158937     2.44150660    -0.57993596
      13
Molecule       3280 -1311.50232034   O=C1CC2OCC12
O      0.02130817     0.01647625    -0.40085625
C      0.01564271     1.16571301    -0.07268031
C     -1.09098383     2.15406779     0.36173765
C      0.00616507     3.23488075     0.51733013
O      0.57241154     3.25958140     1.84128023
C      1.67102507     2.40909610     1.44667095
C      1.10730927     2.24643834     0.01426068
H     -1.78663758     2.34805284    -0.46297263
H     -1.65831519     1.90683352     1.26190201
H     -0.17897103     4.23108726     0.11274730
H      2.62424102     2.94960139     1.47878106
H      1.74913605     1.50235810     2.05681019
H      1.77997152     2.38256684    -0.83095323
      14
Molecule       3281 -1370.91491687   O=C1CN2CCC12
O      0.08087239    -0.00672471    -0.49991127
C      0.02127399     1.13161182    -0.14459158
C     -1.10287691     2.09831462     0.28274428
N     -0.09200504     3.17620509     0.51045938
C      0.46521049     3.16029842     1.90600969
C      1.70417007     2.33659174     1.46308701
C      1.04150082     2.26400654     0.06573981
H     -1.79494396     2.34105058    -0.53180319
H     -1.68929320     1.80210424     1.16009822
H      0.68200319     4.16742529     2.27107633
H     -0.18829142     2.66425685     2.63256573
H      2.63874761     2.89966025     1.46486320
H      1.87101958     1.38097564     1.96400090
H      1.63669752     2.54680936    -0.80697080
      14
Molecule       3282 -1396.16652541   O=C1NC2CCC12
O     -0.01621464     0.03197231     0.08935019
C      0.00980363     1.22912485    -0.00343442
N     -0.99178478     2.18542109    -0.03347368
C     -0.09073557     3.33889552    -0.01407925
C      0.36286773     3.80824824     1.39815692
C      1.53724720     2.78388685     1.36194219
C      1.09825837     2.32108783    -0.06277766
H     -1.95096631     2.10597413     0.27809679
H     -0.29079962     4.08914280    -0.77977193
H      0.70142099     4.84706437     1.41349053
H     -0.38113134     3.67402622     2.18673071
H      2.51886869     3.26100264     1.36618451
H      1.53357710     2.00016918     2.12220788
H      1.83935171     2.26847657    -0.85737276
      12
Molecule       3283 -1202.43740957   O=C1NC2COC12
O     -0.00806247     0.02912868     0.07233113
C      0.00577216     1.22378892    -0.00875483
N     -1.00384112     2.17749952    -0.04675220
C     -0.12274435     3.34123476    -0.01545804
C      0.41874069     3.73282509     1.37639499
O      1.46437157     2.73528213     1.29998674
C      1.07724405     2.35502311    -0.03728104
H     -1.97092524     2.09134135     0.23648945
H     -0.32724242     4.11492625    -0.75358112
H      0.84598970     4.74162653     1.42082002
H     -0.25693548     3.57642075     2.22430546
H      1.90220653     2.32557704    -0.74904560
      13
Molecule       3284 -1332.71904300   O=C1OC2CCC12
O     -0.19924266     0.18090818     0.40076766
C     -0.02898498     1.29839054     0.03492767
O     -0.97829226     2.17639882    -0.44827882
C      0.02313744     3.21999687    -0.67348675
C      0.14329226     4.17483146     0.53102275
C      1.22420649     3.23651045     1.15456975
C      1.11923989     2.29372036    -0.08970631
H     -0.02529217     3.59553962    -1.69403103
H      0.53238319     5.15920648     0.26105168
H     -0.78456879     4.30114554     1.09140811
H      2.20531885     3.70673036     1.23486368
H      0.98344564     2.77197870     2.11226239
H      2.02668465     1.96636611    -0.59195968
      12
Molecule       3285 -1202.31567274   O=C1OC2CNC12
O     -0.09750265     0.14111239     0.35952095
C      0.01343337     1.27422745     0.03063405
O     -0.99547376     2.14665229    -0.34716569
C     -0.05237582     3.22101634    -0.63648793
C      0.22865722     4.13733277     0.56882050
N      1.21826105     3.15088846     1.09731394
C      1.11357766     2.33665262    -0.14498563
H     -0.20461666     3.62753262    -1.63365237
H      0.67094089     5.09177414     0.26085987
H     -0.61791603     4.32641823     1.23486170
H      2.14225193     3.53839579     1.23988678
H      2.02566416     2.07723827    -0.68071920
      11
Molecule       3286 -1137.57112825   O=C1OC2COC12
O     -0.11318424     0.17176383     0.40845160
C      0.00161236     1.29202412     0.04170055
O     -1.00246521     2.15959856    -0.36364397
C     -0.05752058     3.23167543    -0.64357254
C      0.24639647     4.08465572     0.59276318
O      1.28738401     3.16068142     1.01339832
C      1.10755415     2.35009849    -0.16366759
H     -0.20799063     3.66698900    -1.62759211
H      0.66897702     5.07092352     0.37204752
H     -0.56751869     4.17065153     1.31857450
H      2.03246119     2.08538124    -0.67541520
      19
Molecule       3287 -1799.56349760   CC1CC2CCC12
C      0.08189015     1.59967577    -0.04862618
C      0.05701560     0.08043343     0.03111542
C      0.95950575    -0.75630954    -0.92855551
C      1.36422111    -1.68445115     0.25561296
C      2.74487796    -1.37484556     0.87522752
C      2.10419477    -0.21735220     1.70027133
C      0.68241103    -0.66630173     1.24052262
H      1.09980497     1.99576251     0.03235212
H     -0.32730546     1.94687560    -1.00423672
H     -0.51570504     2.05107290     0.75167571
H     -0.97933367    -0.26231426    -0.07301226
H      0.44075441    -1.23766315    -1.76119552
H      1.80599118    -0.19446383    -1.33894561
H      1.05909392    -2.72845058     0.16925618
H      3.10962969    -2.18401068     1.51443959
H      3.54302297    -1.10697022     0.17536333
H      2.27027959    -0.28200495     2.77804195
H      2.39284785     0.78796632     1.38202173
H      0.00638895    -0.96692329     2.04343429
      17
Molecule       3288 -1613.16180983   CC1CC2COC12
C      0.21642444     1.56788080     0.04869405
C      0.06210712     0.05585661     0.02074415
C      0.94721269    -0.77891948    -0.96535134
C      1.41647648    -1.68390542     0.20924862
C      2.67334964    -1.17093975     0.92449190
O      1.90098481    -0.22477488     1.70231145
C      0.65491542    -0.75706480     1.19984669
H      1.25026202     1.84122294     0.27745306
H     -0.05440141     2.00809337    -0.91698996
H     -0.42461782     2.01902381     0.81412850
H     -0.99223505    -0.21742354    -0.10524545
H      0.38536085    -1.29665898    -1.74582300
H      1.75703636    -0.21785311    -1.44262505
H      1.26894497    -2.75922793     0.12303823
H      3.16405162    -1.90746300     1.57485957
H      3.43301902    -0.68055927     0.30229135
H     -0.00727752    -1.07854120     2.00946133
      17
Molecule       3289 -1611.85345259   CC1CC2OCC12
C     -0.53139473     1.47404633    -0.05891093
C      0.00383217     0.04996235    -0.00488546
C      1.28329466    -0.30110785    -0.83922718
C      1.95637275    -0.84704497     0.44024295
O      2.76716565     0.14248287     1.10739755
C      1.67873820     0.50289754     1.99028540
C      0.71050981    -0.46485990     1.28913602
H      0.25265654     2.21112300     0.14274434
H     -0.93795564     1.69511246    -1.05186412
H     -1.33432285     1.62809131     0.67098885
H     -0.80490778    -0.64294188    -0.25891283
H      1.11770209    -1.04005089    -1.62779308
H      1.82065856     0.55325725    -1.25905306
H      2.43580524    -1.82925622     0.41241877
H      1.90551111     0.23133244     3.02969053
H      1.44551939     1.57387784     1.95230267
H      0.15322089    -1.15375909     1.92335713
      17
Molecule       3290 -1615.12905202   CC1OC2CCC12
C      0.20883688     1.52289229    -0.14695171
C      0.04684640     0.03555893     0.08762264
O      0.83502460    -0.77586143    -0.82711883
C      1.33705432    -1.59166399     0.25127978
C      2.74228416    -1.15622313     0.72103418
C      2.07956980    -0.19542793     1.75968923
C      0.66897468    -0.67247857     1.31260867
H      1.25345504     1.83427732    -0.06531092
H     -0.14115574     1.78057135    -1.15166970
H     -0.38603237     2.09160291     0.57620666
H     -1.01584247    -0.23377221    -0.01144598
H      1.12739427    -2.65491125     0.10303297
H      3.32413019    -1.95997602     1.18087591
H      3.33856513    -0.69035738    -0.06653556
H      2.30383386    -0.46176206     2.79503136
H      2.28812009     0.86998317     1.63759678
H     -0.01689683    -1.01185010     2.08810021
      15
Molecule       3291 -1426.85864105   CC1OC2COC12
C      0.25875866     1.51002541    -0.02164139
C      0.05153375     0.01656712     0.07961510
O      0.86470623    -0.75270244    -0.86224985
C      1.38240073    -1.58992892     0.18421834
C      2.67729048    -1.04595946     0.80256801
O      1.92166139    -0.21631476     1.72695636
C      0.67029012    -0.75573428     1.26487142
H      1.28326861     1.77446592     0.24918356
H      0.05964219     1.84733371    -1.04324020
H     -0.42765849     2.03486578     0.65149817
H     -1.00694491    -0.24695717    -0.06027513
H      1.27742851    -2.65695583    -0.01866804
H      3.28204987    -1.78473474     1.34380465
H      3.30808980    -0.46230447     0.12439264
H      0.02922684    -1.10352454     2.07676150
      16
Molecule       3292 -1482.65176296   CN1CC2OCC12
C     -0.05998459     1.55604708     0.09455560
N      0.05385796     0.11544485     0.09380062
C     -1.17661986    -0.67430393     0.35367174
C     -0.40226647    -1.54125459     1.36407429
O      0.39221370    -2.58857662     0.77648285
C      1.57913362    -1.75172768     0.75853032
C      0.76411805    -0.53377361     1.22010557
H      0.93246176     2.00846383    -0.00464256
H     -0.65842408     1.87737906    -0.76461008
H     -0.53433204     1.96624856     1.00758910
H     -1.96828203    -0.08843858     0.84835828
H     -1.59290153    -1.18388123    -0.52135347
H     -0.89919005    -1.85294517     2.28490190
H      2.32420596    -2.11271497     1.47995950
H      2.02201598    -1.67212689    -0.23930383
H      1.15132724     0.12346728     2.00199490
      17
Molecule       3293 -1614.04095060   OC1CC2CCC12
O     -0.13667462     1.46338024     0.18940386
C     -0.01337940     0.06597646     0.04328335
C      0.36362756    -0.79688573     1.28836157
C     -0.86580545    -1.71261502     1.01183795
C     -2.10400834    -1.38890107     1.87744750
C     -2.45591556    -0.21069358     0.91890148
C     -1.35306170    -0.68054688    -0.07454465
H      0.74265271     1.83298711     0.31687371
H      0.63782581    -0.18203135    -0.80802686
H      1.34258677    -1.28041901     1.24375677
H      0.28846469    -0.24259555     2.22915380
H     -0.64498940    -2.75719014     0.79022326
H     -2.85385326    -2.18460923     1.84518126
H     -1.91230003    -1.14220354     2.92664372
H     -3.47031082    -0.23681671     0.51595367
H     -2.27266704     0.78741840     1.32102280
H     -1.68857432    -0.95775688    -1.07460017
      15
Molecule       3294 -1423.43996946   OC1CC2COC12
O     -0.16186938     1.46714137     0.17521256
C     -0.02339610     0.07752515     0.06848930
C      0.37345014    -0.77057269     1.32227445
C     -0.84607751    -1.70160735     1.05642096
C     -2.10499128    -1.27013595     1.81749911
O     -2.37970567    -0.22644223     0.85436145
C     -1.34853974    -0.70065496    -0.03129363
H      0.71672487     1.85892670     0.19817843
H      0.61089744    -0.20703688    -0.78669271
H      1.35588588    -1.24470050     1.26841785
H      0.29609359    -0.21476696     2.26081964
H     -0.66053922    -2.76083445     0.88984173
H     -2.90985182    -2.01784533     1.83164210
H     -1.96134389    -0.87672376     2.83160357
H     -1.73804303    -0.95007195    -1.02258251
      15
Molecule       3295 -1425.94561477   OC1CC2OCC12
O      0.31713234     1.26362938    -0.46066735
C      0.05100725    -0.05228235    -0.04605315
C      0.17010078    -0.39054769     1.47729284
C     -1.31700822    -0.78582087     1.48995864
O     -2.17233303     0.35416744     1.74987707
C     -2.46284217     0.51420962     0.33872472
C     -1.43639039    -0.55208685    -0.04428935
H     -0.06041024     1.86669562     0.18842283
H      0.68464029    -0.68865479    -0.66867370
H      0.85909302    -1.21423800     1.68481071
H      0.41365272     0.45037517     2.13271920
H     -1.63794316    -1.68125901     2.02785500
H     -3.50118901     0.24051416     0.11236780
H     -2.28246083     1.53563112    -0.01914696
H     -1.71388697    -1.30398153    -0.78136177
      16
Molecule       3296 -1484.93024984   OC1CN2CCC12
O     -0.15652787     1.45943994     0.28433295
C     -0.00556708     0.07991893     0.03828042
C      0.35763564    -0.85245488     1.23069524
N     -0.86471106    -1.68926035     0.99976202
C     -2.00383390    -1.28567388     1.88792517
C     -2.47993304    -0.20302165     0.88181757
C     -1.34011737    -0.68576181    -0.04301417
H      0.71835540     1.85571551     0.34334249
H      0.62710863    -0.09642163    -0.84192544
H      1.28565457    -1.42409598     1.13011918
H      0.36341198    -0.32993585     2.19505243
H     -2.70674955    -2.11324393     2.02566181
H     -1.69161916    -0.93298878     2.87704784
H     -3.48611143    -0.34562218     0.48326391
H     -2.37158594     0.83098769     1.21209311
H     -1.62786642    -1.07237149    -1.02425956
      15
Molecule       3297 -1515.70896179   C#CC1CC2CC12
C      0.00310334    -1.24941536    -0.08747660
C      0.01087547    -0.04762925    -0.03164781
C      0.02880998     1.40134188     0.05975496
C     -0.21420653     2.07221679     1.46892684
C      1.13673247     2.78253190     1.34311954
C      2.23774891     1.77232206     1.18116773
C      1.39399262     2.12033046    -0.01009220
H     -0.00572027    -2.30944787    -0.14623931
H     -0.66650645     1.82446745    -0.67106924
H     -1.07333466     2.74530749     1.44764554
H     -0.32035041     1.38427954     2.31220965
H      1.33458823     3.80338365     1.64535460
H      3.24395238     2.17840511     1.16310490
H      2.15990507     0.78949797     1.63991909
H      1.81600180     2.53559167    -0.91690100
      14
Molecule       3298 -1388.55232551   C#CC1CC2CN12
C     -0.04442943    -1.25886239    -0.12385792
C     -0.01916435    -0.05883410    -0.04575845
C      0.01205369     1.38597086     0.06922582
C     -0.24783086     2.03283735     1.46909876
C      1.15571645     2.61540599     1.35666542
C      2.15936709     1.56232579     1.12028572
N      1.38142948     2.04647359    -0.03709705
H     -0.06989050    -2.31736720    -0.20661885
H     -0.62381795     1.83180623    -0.69968890
H     -1.04220337     2.77955055     1.43115134
H     -0.43089917     1.35423708     2.30565772
H      1.42844991     3.63820888     1.59463738
H      3.20119009     1.86224049     1.06786159
H      1.99230032     0.55052129     1.48153244
      14
Molecule       3299 -1388.63578427   C#CC1CC2NC12
C      0.00817771    -1.25097805    -0.10224133
C      0.02316780    -0.05164315    -0.01835433
C      0.02278276     1.39491897     0.07255948
C     -0.21949854     2.08595845     1.47834631
C      1.11213299     2.81955355     1.29780920
N      2.14473292     1.76032738     1.20025739
C      1.37168195     2.14242621    -0.00000056
H      0.00932886    -2.31051565    -0.16851717
H     -0.67316395     1.81621243    -0.65955326
H     -1.09589582     2.73613218     1.46470915
H     -0.26225277     1.41146938     2.33481049
H      1.36839534     3.81970314     1.62348710
H      3.05021097     2.22368530     1.12727602
H      1.86704087     2.49055850    -0.89789656
      13
Molecule       3300 -1326.67612681   C#CC1CC2OC12
C      0.02506969    -1.24281967    -0.09076323
C      0.01860776    -0.04270920    -0.01991765
C      0.00797000     1.40301518     0.06448574
C     -0.23837622     2.09311458     1.46979404
C      1.10902601     2.80386661     1.30004617
O      2.10686358     1.78394434     1.17569031
C      1.36856930     2.14263768     0.01257196
H      0.03873251    -2.30285830    -0.14899324
H     -0.67850578     1.82561536    -0.67641220
H     -1.10337404     2.75899038     1.45166193
H     -0.29862682     1.42069004     2.32667824
H      1.42813589     3.76829914     1.67611390
H      1.92602208     2.45141021    -0.86396310
      13
Molecule       3301 -1321.60271276   C#CC1OC2CC12
C     -0.03773894    -1.22672262    -0.06319906
C      0.00903930    -0.02809095     0.01252165
C      0.06633104     1.42195195     0.08444427
O     -0.13258039     1.96494212     1.42929693
C      1.08216853     2.71410248     1.31681387
C      2.26068074     1.80372381     1.18963385
C      1.42442159     2.12875612    -0.03012924
H     -0.08025466    -2.28617779    -0.12636398
H     -0.67733076     1.86575525    -0.58844156
H      1.08874821     3.72552216     1.70433909
H      3.23186836     2.28866408     1.20257921
H      2.22606466     0.81424302     1.63566553
H      1.81683865     2.57593928    -0.93239461
      14
Molecule       3302 -1434.08064753   N#CC1CC2CC12
N      0.00450081    -1.18997349    -0.11706444
C      0.00595329    -0.03514949    -0.05542667
C      0.02026693     1.41937955     0.04714139
C     -0.21786737     2.06193452     1.46722696
C      1.13837225     2.76489580     1.35044233
C      2.23068176     1.75026719     1.17268637
C      1.39022057     2.12198257    -0.01476137
H     -0.68060036     1.83029323    -0.68315910
H     -1.07306092     2.73913485     1.45309141
H     -0.32938167     1.36163159     2.29903138
H      1.33978231     3.78067323     1.66503027
H      3.23946845     2.14900189     1.15572036
H      2.14936103     0.76203647     1.61919917
H      1.81122129     2.54464211    -0.91769987
      13
Molecule       3303 -1305.40857589   N#CC1CC2CN12
N     -0.02488436    -1.20012247    -0.15031783
C     -0.01106520    -0.04663278    -0.07160269
C      0.01190725     1.40605987     0.05617021
C     -0.25049912     2.01928576     1.46752913
C      1.15677787     2.59851696     1.36817310
C      2.15541475     1.54672989     1.11299633
N      1.37911220     2.05228346    -0.03953271
H     -0.63079575     1.83922197    -0.71274858
H     -1.04264299     2.76784161     1.43818517
H     -0.43890807     1.32600897     2.29021786
H      1.43059108     3.61687485     1.62072332
H      3.19721293     1.84497285     1.06017361
H      1.99035526     0.52934835     1.46017159
      13
Molecule       3304 -1306.96417186   N#CC1CC2NC12
N      0.01797381    -1.18840012    -0.13993711
C      0.02216691    -0.03624192    -0.04710459
C      0.01013052     1.41595383     0.05428500
C     -0.22696270     2.07481006     1.47277852
C      1.11500428     2.79487994     1.30886568
N      2.12900191     1.72455903     1.17982828
C      1.36433346     2.14996819    -0.00838640
H     -0.69445727     1.82010227    -0.67650483
H     -1.09519894     2.73499189     1.46488388
H     -0.28315837     1.38422050     2.31519553
H      1.38318020     3.78294112     1.65924727
H      3.04543667     2.16708910     1.12193298
H      1.85694651     2.51183805    -0.90144697
      12
Molecule       3305 -1244.24648296   N#CC1CC2OC12
N      0.02611094    -1.18430910    -0.12534644
C      0.01642859    -0.03111609    -0.04795228
C     -0.00166414     1.41980940     0.04735613
C     -0.24285014     2.07806818     1.46467195
C      1.11259480     2.77838304     1.30918841
O      2.09734144     1.75087407     1.15707898
C      1.36578938     2.14592652     0.00526648
H     -0.69540382     1.82727399    -0.69251138
H     -1.10148186     2.75137660     1.45425226
H     -0.31324879     1.39003453     2.30800797
H      1.44115042     3.72992645     1.70775171
H      1.91923608     2.46551357    -0.86908492
      13
Molecule       3306 -1305.91811358   N#CC1CN2CC12
N     -0.00349276    -1.20300030    -0.07277882
C      0.00332871    -0.04709336    -0.04246050
C      0.02187074     1.40698826     0.03089879
C     -0.17925286     2.10381059     1.41782718
N      1.10961495     2.86351330     1.28906830
C      2.16463818     1.83623761     1.21963054
C      1.38466255     2.11138919     0.00046776
H     -0.66535452     1.81382774    -0.71348848
H     -1.03001258     2.78555220     1.42702574
H     -0.22377041     1.44603184     2.28990701
H      3.16454970     2.25435307     1.27052186
H      2.03255373     0.89759889     1.75383375
H      1.79950423     2.59444838    -0.87713725
      13
Molecule       3307 -1302.30867911   N#CC1NC2CC12
N     -0.08959676    -1.17018187    -0.16416576
C     -0.03704896    -0.02125399    -0.05197281
C      0.04385982     1.43776796     0.06660754
N     -0.14200984     1.97199450     1.46152607
C      1.10966640     2.75323393     1.30606062
C      2.24572676     1.79054664     1.20119745
C      1.42740274     2.10195394    -0.03071199
H     -0.65593499     1.88480605    -0.64641153
H     -0.95971760     2.57211081     1.48884373
H      1.19308940     3.77924474     1.64096471
H      3.23793989     2.22941191     1.18966676
H      2.17106091     0.82266377     1.68847186
H      1.85409498     2.48765896    -0.94633960
      12
Molecule       3308 -1237.73230717   N#CC1OC2CC12
N     -0.04614926    -1.16257784    -0.10236498
C     -0.00931411    -0.01084718    -0.01793221
C      0.04966721     1.45166433     0.06892484
O     -0.14426836     1.95587713     1.41482715
C      1.08611080     2.69287037     1.32451652
C      2.24654428     1.76715991     1.17835120
C      1.41878075     2.12925301    -0.03771584
H     -0.69576796     1.88578434    -0.60661641
H      1.09940450     3.69576098     1.73154056
H      3.22480118     2.23680653     1.19757528
H      2.19983288     0.77035377     1.60694785
H      1.81567199     2.58685064    -0.93206331
      15
Molecule       3309 -1490.96751844   O=CC1CC2CC12
O     -0.77592387     0.99305606    -0.30512662
C      0.22916741     0.96988427     0.36199791
C      1.38823855     1.91527612     0.21112323
C      1.32547199     3.02515254    -0.88144521
C      1.40840657     4.09117112     0.22063191
C      0.26941037     3.93813076     1.18560191
C      1.45184029     3.01334891     1.30575338
H      0.34044374     0.24005385     1.19882282
H      2.31892159     1.33938315     0.17932188
H      2.20044713     3.00431882    -1.53365519
H      0.41953910     3.03112627    -1.49222703
H      1.99047001     5.00245107     0.16343042
H      0.20861293     4.69643547     1.95942105
H     -0.69384079     3.56624828     0.84566438
H      2.05712523     2.95965193     2.20188149
      14
Molecule       3310 -1363.19090282   O=CC1CC2CN12
O     -0.65602700     0.77028143    -0.48848995
C      0.19343029     0.95822126     0.34587596
C      1.33308913     1.93544545     0.20809569
C      1.28765049     3.01221504    -0.89873876
C      1.26872261     4.03387154     0.23725964
C      0.14802003     3.79061961     1.15924597
N      1.37248328     2.96838179     1.32472441
H      0.17846823     0.42194140     1.32203736
H      2.27408879     1.37486397     0.23660831
H      2.19730520     3.03840358    -1.49968749
H      0.41729618     2.99511660    -1.55877530
H      1.87514569     4.93209506     0.28258402
H      0.01174817     4.48205342     1.98439124
H     -0.76868790     3.33312801     0.79375235
      14
Molecule       3311 -1364.16730755   O=CC1CC2NC12
O     -0.03760073    -0.04589231    -0.12688678
C      0.01398379     1.12383674     0.16593808
C      1.25912327     1.96593438     0.06107981
C      1.21232717     3.22597340    -0.89665669
C      1.51717003     4.11406310     0.31326347
N      0.40452893     3.89296011     1.26454261
C      1.54157732     2.93950114     1.22398509
H     -0.87731909     1.66985285     0.53932128
H      2.10906137     1.32165649    -0.16927519
H      2.01445843     3.18694991    -1.63504067
H      0.26118572     3.43031651    -1.39434038
H      2.09227348     5.03088023     0.33797089
H      0.55961606     4.50497380     2.06498163
H      2.13252708     2.74105720     2.10928887
      13
Molecule       3312 -1301.79788641   O=CC1CC2OC12
O     -0.03967510    -0.04917328    -0.08777002
C      0.01699456     1.12983890     0.15919843
C      1.26897596     1.96051448     0.05018989
C      1.22308977     3.21952559    -0.90676595
C      1.50076487     4.10603792     0.31332966
O      0.44361262     3.87061178     1.25004051
C      1.53349239     2.94542362     1.21563301
H     -0.87867775     1.69752924     0.49037965
H      2.12067242     1.31353156    -0.16706065
H      2.03574756     3.19352439    -1.63492806
H      0.27792752     3.41974721    -1.41726669
H      2.00364006     5.06375353     0.36833537
H      2.06611028     2.76457843     2.14161460
      14
Molecule       3313 -1363.46512445   O=CC1CN2CC12
O     -0.72412781     0.95167523    -0.37186454
C      0.24459497     0.94829317     0.34664424
C      1.40700172     1.89576472     0.22155439
C      1.36722700     3.02524444    -0.83320895
N      1.50316602     4.09895259     0.22014182
C      0.31881808     3.96060631     1.08432386
C      1.43938823     3.01761158     1.27953537
H      0.31855838     0.23990938     1.20436591
H      2.34194250     1.32739452     0.21308789
H      2.23260072     3.03968537    -1.49676322
H      0.44831827     3.09137384    -1.42118944
H      0.22257635     4.76962815     1.80145635
H     -0.61739854     3.61605112     0.65068153
H      2.07987730     3.03101075     2.15502523
      13
Molecule       3314 -1296.03672197   O=CC1OC2CC12
O     -0.56294545     0.74739063     0.79791191
C      0.24720949     0.70560314    -0.09167401
C      1.46163439     1.60903736    -0.14590279
O      2.56184255     1.07976716    -0.92563547
C      2.60520156     2.27901842    -1.71161868
C      1.35435670     2.44008492    -2.50719422
C      1.37543484     2.85184616    -1.04444039
H      0.14595681     0.01106130    -0.95401433
H      1.78135203     1.85223191     0.87318372
H      3.57741551     2.69451030    -1.94670362
H      1.34601697     3.28346603    -3.19083142
H      0.81291650     1.56648291    -2.85470719
H      1.14484785     3.85068079    -0.70306861
      14
Molecule       3315 -1380.20582207   O=CN1CC2CC12
O      0.00707007     0.07199892    -0.27677835
C      0.05935309     1.26273935    -0.05232938
N      1.19179064     1.93831744     0.27246763
C      2.59273560     1.51798047     0.07507198
C      2.96956541     3.00134609    -0.08158621
C      2.15042440     3.64799679    -1.17142586
C      1.50690685     3.35623341     0.15655199
H     -0.82958499     1.92774906    -0.04755213
H      3.00889305     1.04630754     0.96984936
H      2.74688135     0.86402780    -0.78868333
H      3.84947406     3.46398608     0.34147910
H      2.37991800     4.69314571    -1.35433763
H      1.85476052     3.08404263    -2.05213975
H      1.05288785     4.09494887     0.80536296
      14
Molecule       3316 -1368.10743950   CN=C1OC2CC12
C      0.02429931     1.38407943     0.07056598
N      0.16819628    -0.06116963    -0.03176747
C      0.58567453    -0.70428714     0.95278638
O      0.99744581    -0.25771947     2.22403556
C      1.43519857    -1.60083133     2.54534896
C      0.26591241    -2.51506552     2.57302674
C      0.90856483    -2.13376874     1.23296778
H      0.57006362     1.85550502    -0.75370267
H     -1.03193989     1.64735368    -0.05461613
H      0.38079374     1.80378877     1.01824166
H      2.38728031    -1.70871148     3.04592748
H      0.46534230    -3.53733545     2.88002221
H     -0.71152162    -2.12843151     2.84335301
H      1.30228492    -2.85812250     0.53589386
      19
Molecule       3317 -1797.86043690   CCC1CC2CC12
C      0.02116749     1.54612526     0.07819698
C     -0.13996475     0.02775956    -0.05103854
C      0.67684099    -0.56159049    -1.19783367
C      2.24623274    -0.59054430    -1.10290838
C      2.21713951    -2.10078979    -1.36833691
C      1.42105981    -2.79284488    -0.30000897
C      0.68731353    -2.08495584    -1.40740844
H      1.06625573     1.82003873     0.25964581
H     -0.29868335     2.05738551    -0.83692634
H     -0.57446013     1.94281451     0.90628403
H      0.14603338    -0.45200999     0.89326035
H     -1.19903786    -0.21775512    -0.20749829
H      0.38749235    -0.06456657    -2.13076639
H      2.72698376    -0.01052131    -1.89346430
H      2.68111162    -0.29219081    -0.14179170
H      2.90690497    -2.63877657    -2.00721729
H      1.40100371    -3.87647241    -0.36076811
H      1.41490269    -2.40896309     0.71762512
H      0.01796457    -2.62354489    -2.06858809
      17
Molecule       3318 -1610.68879502   CCC1CC2OC12
C      0.03013906     1.51100328     0.11666112
C     -0.12107580    -0.00121980    -0.07507964
C      0.68125046    -0.54075303    -1.25335975
C      2.25863620    -0.55045241    -1.16586280
C      2.21142998    -2.07056014    -1.36051544
O      1.42523926    -2.60814253    -0.28937582
C      0.74237626    -2.07038014    -1.42893815
H      1.07535870     1.78750971     0.29284681
H     -0.31155697     2.06096793    -0.76765555
H     -0.55409622     1.86235396     0.97274625
H      0.19625071    -0.52997993     0.83047413
H     -1.18119877    -0.24702440    -0.22381454
H      0.36561869    -0.06224602    -2.18748136
H      2.73187729    -0.01456636    -1.99182082
H      2.69950973    -0.22612255    -0.21951975
H      2.94162961    -2.73005981    -1.81501239
H      0.05235242    -2.72937101    -1.94454504
      17
Molecule       3319 -1607.95850132   CCC1OC2CC12
C     -0.03340178     1.50029078    -0.14735913
C      0.02623315     0.01000685     0.20382630
C     -1.33474135    -0.65605382     0.12083651
O     -1.94214631    -0.59640848    -1.21071955
C     -2.20237118    -2.00077809    -1.16521069
C     -0.92874429    -2.78093940    -1.13301773
C     -1.47940873    -2.17965887     0.14748734
H      0.95851656     1.95871532    -0.09565431
H     -0.42270754     1.63806320    -1.15999720
H     -0.69005480     2.04444589     0.54060126
H      0.72558774    -0.50407717    -0.46449101
H      0.40588769    -0.12596831     1.22536837
H     -2.02771714    -0.18890727     0.83478115
H     -3.15862911    -2.35301768    -1.53400361
H     -1.03875488    -3.85944444    -1.19494188
H     -0.04131646    -2.38145183    -1.61456311
H     -1.72942690    -2.77346060     1.01598790
      17
Molecule       3320 -1607.11512859   COC1CC2CC12
C      0.00876330     1.30629415    -0.15724953
O     -0.04132107     0.00440551     0.37837611
C     -1.27674780    -0.63298158     0.17143266
C     -1.60573127    -1.20182056    -1.25910518
C     -1.72126439    -2.59502072    -0.63165867
C     -0.42227185    -2.96283826     0.02168218
C     -1.35729463    -2.03690908     0.75101606
H      0.99596228     1.71592110     0.07050834
H     -0.13174825     1.31095161    -1.24895976
H     -0.75806685     1.95994072     0.28887363
H     -2.09618607     0.00818415     0.52947606
H     -2.54289842    -0.81071587    -1.66118761
H     -0.81737009    -1.08621921    -2.01020965
H     -2.47497822    -3.33245043    -0.87676802
H     -0.36972203    -3.96656418     0.43070452
H      0.51778514    -2.58602889    -0.37120417
H     -1.76323906    -2.28420523     1.72404565
      16
Molecule       3321 -1478.88545113   COC1CC2NC12
C      0.12138185     1.31897553     0.10708859
O     -0.30576564     0.01875759    -0.22750011
C      0.50226552    -0.59697697    -1.18501056
C      1.92603641    -1.15838749    -0.78291019
C      1.45348910    -2.52322851    -1.29238344
N      0.31857161    -2.89499116    -0.41936170
C      0.08439489    -2.00602252    -1.58444399
H      1.12665806     1.32066296     0.55487817
H      0.13648855     1.98276969    -0.77274544
H     -0.58780088     1.71686787     0.83672836
H      0.59914363     0.03982818    -2.07897663
H      2.73975544    -0.70978075    -1.35582681
H      2.15323373    -1.13684459     0.28517737
H      2.02893482    -3.27349071    -1.81936625
H      0.00864405    -3.82371349    -0.70590844
H     -0.62447813    -2.28180780    -2.35545073
      15
Molecule       3322 -1416.70993041   COC1CC2OC12
C      0.00271019     1.31737876    -0.14886631
O     -0.04597234     0.00756533     0.37176598
C     -1.26874690    -0.62717292     0.15897334
C     -1.63231206    -1.18985853    -1.27577414
C     -1.77451765    -2.56539805    -0.61393263
O     -0.49350504    -2.88687111    -0.07122703
C     -1.35674891    -2.05241031     0.70491734
H      0.98696090     1.72535967     0.09187645
H     -0.12863480     1.33113097    -1.24116887
H     -0.76997943     1.96227969     0.29923572
H     -2.10403707    -0.01688007     0.53923727
H     -2.55684252    -0.77185513    -1.67952651
H     -0.83413274    -1.13925631    -2.01927572
H     -2.43739263    -3.38547749    -0.86188829
H     -1.59072406    -2.37907535     1.71137045
      16
Molecule       3323 -1479.62277475   COC1CN2CC12
C      0.02724154     1.30718789    -0.15364840
O     -0.02234355    -0.00543952     0.36097092
C     -1.27086202    -0.62139767     0.18247359
C     -1.64285225    -1.22717403    -1.20526985
N     -1.83284689    -2.59658647    -0.60578116
C     -0.51634908    -2.95806069    -0.05674446
C     -1.35463313    -2.03324675     0.73048554
H      1.02497243     1.70059374     0.05390559
H     -0.14287854     1.33149249    -1.24080307
H     -0.71969172     1.95957220     0.32552991
H     -2.07434528     0.02475738     0.56455372
H     -2.58356882    -0.85916641    -1.61914512
H     -0.86167942    -1.18772320    -1.97175106
H     -0.46781244    -3.98779752     0.28325791
H      0.38395494    -2.58943910    -0.54209097
H     -1.81632864    -2.31661437     1.67015200
      17
Molecule       3324 -1608.66507698   OCC1CC2CC12
O     -0.06139989     1.42620234    -0.18856318
C      0.05041746     0.03497934     0.08503988
C     -1.33873418    -0.56515861    -0.02051528
C     -2.03258724    -0.64454042    -1.42327086
C     -2.22990585    -2.15290707    -1.21956497
C     -0.90030719    -2.82539568    -1.04331049
C     -1.49864203    -2.08560160     0.12516770
H      0.82114029     1.80747459    -0.17586506
H      0.73344480    -0.45327983    -0.62722815
H      0.45224189    -0.14353728     1.09669210
H     -1.99043665    -0.03828683     0.68275025
H     -2.96322191    -0.07562854    -1.45927656
H     -1.41810656    -0.35806069    -2.28336389
H     -3.12270401    -2.71061362    -1.47467576
H     -0.93136211    -3.90703411    -0.95707925
H     -0.02107375    -2.45100613    -1.56236131
H     -1.73050509    -2.59802095     1.05167663
      16
Molecule       3325 -1483.70723389   OCC1CC2CN12
O      0.84653122    -0.63676158    -1.03532001
C      0.15308616    -0.00228856     0.02415357
C     -1.31032352    -0.40141751     0.02315957
C     -2.35435786     0.30033548     0.93321134
C     -3.09722988     0.64834080    -0.35610983
C     -2.23615623     1.42824371    -1.25877126
N     -2.07186793    -0.04355451    -1.24249692
H      0.30301747    -0.53084574    -1.82527743
H      0.62583532    -0.32995407     0.95749436
H      0.26452658     1.09315897    -0.02305789
H     -1.36747993    -1.48912167     0.11772834
H     -2.88408749    -0.39440473     1.58629682
H     -2.01734842     1.15483304     1.52890250
H     -4.16218550     0.52440434    -0.52327050
H     -2.66375786     1.77765105    -2.19328797
H     -1.46309191     2.07386662    -0.84932487
      16
Molecule       3326 -1483.29621518   OCC1CC2NC12
O     -0.02909057     1.39129834    -0.21565370
C      0.03336345     0.00041987     0.08087945
C     -1.37705292    -0.54766320    -0.00043200
C     -2.07227884    -0.61858751    -1.41054117
C     -2.23633694    -2.12805178    -1.20657488
N     -0.86558901    -2.67495293    -1.04988723
C     -1.55849107    -2.06892516     0.11689112
H      0.87080635     1.72031042    -0.29376599
H      0.67102561    -0.53804128    -0.63247698
H      0.43983509    -0.17203146     1.09213914
H     -2.01739865    -0.01828881     0.71085490
H     -3.01730547    -0.07315189    -1.43589842
H     -1.45845501    -0.32771812    -2.26610787
H     -3.04568267    -2.76457650    -1.54275185
H     -0.95810194    -3.68581910    -0.95102709
H     -1.72693056    -2.64774588     1.01733659
      15
Molecule       3327 -1421.45139196   OCC1CC2OC12
O     -0.02645312     1.38728212    -0.21575594
C      0.02952392    -0.00132532     0.08541219
C     -1.38315381    -0.54399577     0.00752773
C     -2.08219201    -0.59547314    -1.40168605
C     -2.21408772    -2.11335785    -1.22533351
O     -0.89037736    -2.63750707    -1.05433035
C     -1.54860445    -2.07312184     0.08691906
H      0.87450708     1.71853256    -0.27063855
H      0.66152461    -0.54565881    -0.62991787
H      0.43873887    -0.17452966     1.09496044
H     -2.02104655    -0.03324631     0.73485051
H     -3.03865004    -0.06886929    -1.41289378
H     -1.47990561    -0.27711016    -2.25534291
H     -2.96407450    -2.79248955    -1.61382945
H     -1.65297778    -2.70767269     0.95992320
      16
Molecule       3328 -1481.71363630   OCC1CN2CC12
O     -0.05862003     1.42410056    -0.18211224
C      0.06700948     0.03183577     0.07315764
C     -1.32564019    -0.56562029    -0.00104549
C     -2.05552181    -0.68214125    -1.36598330
N     -2.33625892    -2.15192628    -1.16078565
C     -1.01338387    -2.79211533    -1.09432660
C     -1.49535895    -2.08004951     0.10744988
H      0.82017741     1.81420171    -0.17370038
H      0.72949479    -0.44789102    -0.66389305
H      0.49661336    -0.15832390     1.07098875
H     -1.96013667    -0.04773500     0.72321636
H     -2.98924335    -0.12135779    -1.42356846
H     -1.45808864    -0.47278122    -2.26006658
H     -1.06775665    -3.87662652    -1.08070797
H     -0.19992040    -2.38983324    -1.69466430
H     -1.78690929    -2.61206935     1.00797325
      15
Molecule       3329 -1419.43081147   OCC1OC2CC12
O      0.03563373     1.35494188    -0.27169294
C      0.09014134     0.01327350     0.17741661
C     -1.29077316    -0.61479229     0.12972595
O     -1.86747190    -0.52973019    -1.21438611
C     -2.17613462    -1.92804130    -1.17654235
C     -0.93487824    -2.75423539    -1.11420320
C     -1.48951438    -2.12996903     0.15428680
H     -0.39777897     1.32965686    -1.13354239
H      0.79957067    -0.58266351    -0.41571539
H      0.45366222     0.03375075     1.21097692
H     -1.96102548    -0.09926420     0.82811635
H     -3.13713697    -2.24259134    -1.56569090
H     -1.08663156    -3.82758793    -1.17602477
H     -0.02256068    -2.39392982    -1.57887543
H     -1.78441139    -2.71172551     1.01635370
      17
Molecule       3330 -1688.92291055   C1C2CC=CCC12
C     -0.00475679     1.50632865     0.42786116
C      1.26754306     0.84938587    -0.05035296
C      2.36392071     0.50633775     0.94426596
C      1.89650367    -0.34657811     2.09288136
C      0.75432114    -1.03212644     2.10130214
C     -0.23059958    -1.05091922     0.96339099
C     -0.02852788     0.07147474    -0.04079527
H     -0.10431934     1.68531195     1.49396431
H     -0.46357698     2.26306213    -0.19905668
H      1.63116502     1.17042455    -1.02214672
H      3.17440918    -0.02214082     0.41972866
H      2.82450421     1.42689168     1.33014140
H      2.56136870    -0.40580279     2.95145135
H      0.50323210    -1.64111410     2.96662527
H     -0.15105413    -2.01811851     0.44423862
H     -1.25536600    -1.02189148     1.36021296
H     -0.49336482    -0.10472948    -1.00648107
      14
Molecule       3331 -1387.99760714   C1C2CN=COC12
C     -0.09970507     1.42973921     0.23057879
C      1.29605558     0.87997314     0.00801470
C      2.21644916     0.64360203     1.19396296
N      1.76085318    -0.34288064     2.16582391
C      0.72800973    -1.02902724     1.93260270
O     -0.12994038    -0.99322997     0.88002899
C      0.10336221    -0.01933511    -0.11227382
H     -0.39106218     1.65394312     1.25202443
H     -0.53396236     2.08016440    -0.52035172
H      1.79129335     1.15996733    -0.91659330
H      3.19193391     0.30315791     0.82391449
H      2.41241918     1.58028259     1.73218106
H      0.39628561    -1.78952669     2.63672302
H     -0.21329321    -0.39795938    -1.07658988
      15
Molecule       3332 -1504.59639660   C1C=CCC2OC12
C      0.09969399     1.41286945    -0.37440415
C      1.24097113     2.15853995     0.26153756
C      2.15592296     1.60321176     1.05217151
C      2.18549405     0.14689632     1.42797975
C      0.94711949    -0.61387855     1.01167187
O     -0.29605865    -0.14445654     1.54241049
C     -0.06414830    -0.00009202     0.13780715
H     -0.84109185     1.96097091    -0.22349718
H      0.24126326     1.37341606    -1.46485028
H      1.30161202     3.22065326     0.03773489
H      2.95165874     2.21916005     1.46358548
H      3.06155135    -0.33835683     0.97221089
H      2.32557816     0.03896775     2.51287286
H      1.04369931    -1.70045779     1.01066069
H     -0.68167214    -0.65324579    -0.48028452
      17
Molecule       3333 -1688.93420573   C1C2CCC=CC12
C     -0.04451175     1.49295192    -0.14385451
C      1.28629632     0.81523229     0.01702435
C      2.08202583     0.86188114     1.30889587
C      1.21275599     0.76051617     2.57954959
C      0.13987202    -0.29254704     2.46020209
C     -0.38909950    -0.64273674     1.28537341
C      0.02335380    -0.02391642     0.00218108
H     -0.46038173     2.04695370     0.69058466
H     -0.29671373     1.89793135    -1.11821015
H      1.89755569     0.76340433    -0.87976695
H      2.78392270     0.01810709     1.29949080
H      2.69047792     1.77286739     1.35084317
H      1.85564633     0.55124181     3.44221100
H      0.75308809     1.73615732     2.79252335
H     -0.21317255    -0.75918547     3.37563118
H     -1.16434850    -1.40335642     1.24236640
H     -0.18893568    -0.59994823    -0.89263591
      14
Molecule       3334 -1388.94451893   C1C2COC=NC12
C     -0.07744655     1.44515616     0.21482287
C      1.29337832     0.86232837     0.00422647
C      2.22147795     0.62055997     1.17114905
O      1.57481425     0.00613224     2.30051361
C      0.56233461    -0.86081847     2.04572940
N     -0.15352371    -0.96342085     1.00782706
C      0.08519412    -0.03904916    -0.06020082
H     -0.37263949     1.72453674     1.22081017
H     -0.49380207     2.06771017    -0.56942618
H      1.80694317     1.10061688    -0.92277308
H      3.04255154    -0.03632168     0.85437013
H      2.65794430     1.54668486     1.55793234
H      0.39120251    -1.50113769     2.90854043
H     -0.24890240    -0.40523561    -1.02450168
      15
Molecule       3335 -1494.32030154   C1C2OCC=CC12
C     -0.07268788     1.49494482    -0.13026281
C      1.26129956     0.83497778     0.04782064
O      2.01615253     0.89604460     1.21870455
C      1.30408858     0.78461286     2.44719059
C      0.23274058    -0.27165421     2.42516628
C     -0.34624176    -0.65231659     1.28539013
C      0.02742201    -0.03386458    -0.00652909
H     -0.52453819     2.01692130     0.70539809
H     -0.30294932     1.91567753    -1.10336015
H      1.93660065     0.82149171    -0.80056066
H      2.06431862     0.54641456     3.19906142
H      0.88250908     1.76529762     2.72944353
H     -0.04748290    -0.71246030     3.37683018
H     -1.10252658    -1.43192923     1.28041082
H     -0.15821583    -0.61675553    -0.90223970
      16
Molecule       3336 -1562.35111311   C1CC2NC2C=C1
C      0.00130179     1.48704644     0.14598403
C      1.40165063     2.08444483    -0.10124059
C      2.07701607     1.49979526    -1.33804374
N      3.07992649     0.44104075    -1.08677687
C      1.77423729     0.09481633    -1.70766246
C      0.79241466    -0.64921781    -0.87814762
C     -0.02870013    -0.01107065    -0.04366110
H     -0.33184779     1.74148511     1.15829249
H     -0.73316278     1.95075022    -0.52935939
H      1.33256676     3.17410106    -0.18616786
H      2.03770359     1.86644989     0.76211591
H      2.28509853     2.19363163    -2.14873080
H      3.79382410     0.46994434    -1.81224001
H      1.79437784    -0.17005797    -2.76338584
H      0.74996197    -1.72995556    -0.98510469
H     -0.76153011    -0.57251374     0.53056953
      15
Molecule       3337 -1503.39722600   C1CC2OC2C=C1
C     -0.01964675     1.48869676    -0.10610082
C      1.39290043     2.07981052     0.08626428
C      2.11113943     1.47763676     1.27322903
O      1.33530809     1.19929554     2.43494318
C      1.80892213     0.08203365     1.64104705
C      0.80088652    -0.65762559     0.84209186
C     -0.03860275    -0.01186993     0.02995758
H     -0.68973153     1.92230031     0.64649121
H     -0.41581976     1.79036172    -1.08123960
H      2.00614910     1.88424583    -0.80346785
H      1.32980617     3.16836447     0.19301165
H      3.11059155     1.86512212     1.47699634
H      2.57302850    -0.50701223     2.14406056
H      0.77286312    -1.73861139     0.93808968
H     -0.78026333    -0.56530253    -0.53940136
      19
Molecule       3338 -1819.06900194   C1C2CCCCC12
C     -0.02430383     1.53111805    -0.03587029
C      1.29649623     0.79401066    -0.01618163
C      2.17661915     0.83517827     1.23514423
C      1.80443591    -0.22887241     2.28151313
C      0.29012059    -0.29193083     2.51149873
C     -0.43160695    -0.74843691     1.23350038
C     -0.01148659     0.02507315    -0.00563744
H     -0.31043455     2.06119677     0.86811657
H     -0.33211996     2.02608253    -0.95086466
H      1.84098956     0.78873372    -0.95546820
H      3.22461776     0.70526016     0.94485411
H      2.11401395     1.82913802     1.69710548
H      2.14889656    -1.21465758     1.94036593
H      2.33015304    -0.02191350     3.22037250
H      0.05355020    -0.98315970     3.32773467
H     -0.07625937     0.69364286     2.82897981
H     -0.20042106    -1.81028500     1.07213833
H     -1.51935067    -0.68723071     1.36552959
H     -0.28308699    -0.45993742    -0.93957912
      17
Molecule       3339 -1625.91342975   C1C2CCCOC12
C     -0.02760437     1.53441095    -0.02523715
C      1.30536408     0.79540866    -0.01093375
C      2.16713120     0.81905769     1.25178977
C      1.74926371    -0.28071710     2.24315082
C      0.22969150    -0.34662208     2.37320145
O     -0.39205626    -0.70179758     1.14633947
C      0.00493304     0.03161412     0.02347746
H     -0.29849704     2.07421385     0.87661210
H     -0.35503900     2.01106844    -0.94289304
H      1.85054355     0.77297847    -0.94920569
H      3.21947389     0.68896923     0.98133581
H      2.09641287     1.79928672     1.73931379
H      2.10395076    -1.25696034     1.89197410
H      2.19661350    -0.10385672     3.22734696
H     -0.07492957    -1.12045271     3.08352949
H     -0.16355410     0.61400807     2.74607168
H     -0.30036535    -0.50703990    -0.86748610
      17
Molecule       3340 -1628.78365806   C1C2CCOCC12
C     -0.03883580     1.52436402     0.02186234
C      1.29344855     0.80994382    -0.00902245
C      2.16597524     0.79576388     1.24613434
C      1.68653004    -0.25123275     2.25847499
O      0.27388556    -0.24379143     2.39542765
C     -0.35687398    -0.76095802     1.23643887
C     -0.00136425     0.02139213    -0.01247520
H     -0.32218547     1.99027438     0.96069065
H     -0.36429047     2.05565487    -0.86579069
H      1.83338288     0.85461144    -0.94930578
H      3.20602954     0.57690744     0.97958414
H      2.16437064     1.78670786     1.71472420
H      2.01910372    -1.25637115     1.94859877
H      2.09584072    -0.05440651     3.25361373
H     -0.07497275    -1.82019759     1.10199512
H     -1.43370551    -0.72323360     1.43446971
H     -0.28765665    -0.46575921    -0.94029389
      16
Molecule       3341 -1497.27022355   C1C2COCCN12
C      0.00830271     1.46869813    -0.12350421
C      1.28688984     0.70597964    -0.01818623
C      2.12268817     0.79722291     1.26164423
O      1.74258198    -0.14636116     2.24877372
C      0.35195852    -0.07830819     2.50650817
C     -0.42644370    -0.57375093     1.28480439
N     -0.01121597     0.01711191     0.00875574
H     -0.27029074     2.08433813     0.73091386
H     -0.33436263     1.84963117    -1.08224695
H      1.85624070     0.52270448    -0.92697886
H      3.17130833     0.58861317     1.03491494
H      2.06751875     1.81453083     1.68512664
H      0.15407122    -0.72399568     3.36726141
H      0.06482193     0.95021786     2.78563589
H     -0.26632768    -1.65442569     1.19620036
H     -1.50182330    -0.40668313     1.41446838
      15
Molecule       3342 -1437.68443441   C1C2COCOC12
C     -0.02993799     1.53100155    -0.05121640
C      1.30282294     0.79564394     0.00118326
C      2.10652831     0.79376506     1.29713525
O      1.72701220    -0.27514866     2.16262047
C      0.34681736    -0.30225193     2.35652147
O     -0.36424345    -0.66854541     1.19323895
C      0.00536490     0.03106633     0.03799676
H     -0.31782340     2.09835187     0.82831746
H     -0.34098574     1.97590405    -0.98994982
H      1.88574421     0.74994716    -0.91221097
H      3.16802388     0.64125741     1.09000633
H      2.00166891     1.75085706     1.83268933
H      0.13166894    -1.07641556     3.09546214
H     -0.00698296     0.67778033     2.72887560
H     -0.28786074    -0.54107014    -0.83503995
      15
Molecule       3343 -1433.25421756   C1C2OCCOC12
C     -0.00199244     1.55272167    -0.07719935
C      1.30165908     0.78148861     0.02673731
O      2.01693193     0.90317423     1.22584360
C      1.78154000    -0.18426464     2.11185500
C      0.29445483    -0.31594446     2.39786487
O     -0.43451016    -0.61996849     1.21472097
C     -0.01041940     0.04741054     0.06148927
H     -0.25495495     2.15132370     0.79058380
H     -0.29342846     1.97999615    -1.03053455
H      1.94506515     0.69494072    -0.84654027
H      2.16580397    -1.12476156     1.68857920
H      2.33262164     0.03987889     3.02953270
H      0.09864428    -1.13694282     3.09433652
H     -0.07161988     0.61759738     2.85220062
H     -0.29430005    -0.52978976    -0.81235716
      16
Molecule       3344 -1504.80974982   C1CC2NC2CO1
C      0.00027944     1.37230637     0.05746425
C      1.42353848     1.93583295    -0.03074794
C      2.20184131     1.26768193    -1.15684520
N      2.80358316    -0.04109095    -0.83075971
C      1.67032981     0.01466606    -1.76224681
C      0.35444767    -0.54229675    -1.25670663
O     -0.00765569    -0.04341342     0.01496086
H     -0.47699274     1.65478181     1.00010145
H     -0.61435940     1.77508303    -0.76644035
H      1.37303354     3.01824466    -0.19415639
H      1.94904609     1.76654263     0.91435455
H      2.77657436     1.92771219    -1.80202453
H      3.67082036    -0.16407536    -1.34671842
H      1.85948034    -0.16591478    -2.81919045
H     -0.43112065    -0.30610196    -1.99720459
H      0.40890024    -1.63107833    -1.15388497
      15
Molecule       3345 -1443.96392167   C1CC2OC2CO1
C     -0.02266839     1.43213628     0.02166198
C      1.43296146     1.91154945     0.00962232
C      2.21231859     1.25505389     1.12650851
O      1.59735252     1.28085475     2.41812708
C      1.68520363     0.02257985     1.73206051
C      0.37610810    -0.56106785     1.22741987
O     -0.08260378     0.01483129     0.01797610
H     -0.54551843     1.83986391     0.89941742
H     -0.54744441     1.76407741    -0.87795135
H      1.90078260     1.64615630    -0.94602844
H      1.47642172     3.00314574     0.10706979
H      3.28861512     1.42894232     1.13763909
H      2.37370452    -0.68388015     2.19542227
H      0.50420394    -1.62863919     1.02199435
H     -0.38264108    -0.45581812     2.02092625
      17
Molecule       3346 -1636.63505654   C1CCC2OC2C1
C      0.00920272     1.52442642     0.10711684
C      1.43679477     2.07217121    -0.01562797
C      2.00057209     1.80873675    -1.41979300
C      1.85726974     0.35915225    -1.82717855
O      2.25803431    -0.61292135    -0.85793761
C      0.86137983    -0.51335807    -1.17920402
C     -0.04436977    -0.00364756    -0.07067886
H     -0.42675246     1.79756058     1.07392377
H     -0.61664401     1.99983113    -0.66034024
H      1.45059871     3.14776150     0.18873660
H      2.08299831     1.59434664     0.72906656
H      1.46919625     2.42362675    -2.15939671
H      3.05712953     2.09799137    -1.47433567
H      2.16607582     0.12201162    -2.84699536
H      0.49028499    -1.37108149    -1.74143946
H      0.25656153    -0.50403642     0.85800713
H     -1.07343854    -0.32014280    -0.27430523
      17
Molecule       3347 -1677.14644035   C1CC2=CCCC12
C      0.02687870     1.58059371    -0.05307733
C      1.58945205     1.40242356     0.05176132
C      1.27716654     0.01692206     0.56939182
C      1.44442978    -0.83298576     1.57621076
C      0.17385723    -1.66627135     1.74255205
C     -0.92255717    -0.79742650     1.03861824
C     -0.11863129     0.01633818     0.00587702
H     -0.37963174     2.05822639     0.84225752
H     -0.35293093     2.08921687    -0.94258999
H      2.05358187     1.40264706    -0.94057207
H      2.14965775     2.07914694     0.70147535
H      2.29210350    -0.90442429     2.24810775
H      0.26380575    -2.65573112     1.27129762
H     -0.06145736    -1.85039892     2.79669335
H     -1.72741773    -1.39885296     0.60591263
H     -1.37388473    -0.12438843     1.77689697
H     -0.19006695    -0.39722993    -1.00815240
      15
Molecule       3348 -1485.58787976   C1CC2=CCOC12
C      0.00371295     1.53536883     0.04813937
C      1.57650671     1.40394320     0.04535048
C      1.32406534    -0.02855535     0.46376117
C      1.42357361    -0.86409240     1.48963786
C      0.09341746    -1.59592297     1.61070489
O     -0.83279817    -0.85746987     0.78773801
C     -0.07049409    -0.03391477    -0.06978291
H     -0.36598422     1.86746234     1.01976729
H     -0.44931244     2.12135693    -0.75487175
H      1.98299318     1.50468487    -0.96555202
H      2.15084074     2.03474072     0.72565542
H      2.20910096    -0.94321944     2.23042748
H      0.13085170    -2.64624388     1.27903339
H     -0.27397967    -1.59233164     2.64549108
H     -0.19940067    -0.33924778    -1.11838761
      14
Molecule       3349 -1376.69302406   C1OC2=NCCC12
C      0.05496472     1.55385150    -0.11772287
O      1.49973340     1.36837089     0.18119559
C      1.19547607     0.10390876     0.60609191
N      1.59920175    -0.66628733     1.51841211
C      0.42650804    -1.57831894     1.70473158
C     -0.83400156    -0.78409328     1.18300253
C     -0.18314452     0.02217581     0.04831140
H     -0.39660643     2.19074598     0.64727375
H     -0.08148028     1.97164066    -1.11598026
H      0.56780566    -2.51592096     1.15081726
H      0.34250302    -1.83346971     2.76396873
H     -1.65552024    -1.43158979     0.86798755
H     -1.19848308    -0.12569000     1.97856675
H     -0.25092558    -0.47239394    -0.92416064
      15
Molecule       3350 -1483.33888583   C1OC2CCC=C12
C     -0.05174135     1.44732078     0.07394509
O      1.40367978     1.48862675    -0.05242536
C      1.40381650     0.18405023    -0.73695334
C      2.16086037    -1.03521412    -0.19052275
C      1.02034280    -2.10555506    -0.07136726
C     -0.22089870    -1.25131449     0.19699051
C      0.00683654    -0.02348949    -0.25185963
H     -0.39987568     1.72740023     1.07372418
H     -0.52932765     2.09173555    -0.67622410
H      1.55566116     0.34472187    -1.81309495
H      2.99994642    -1.36201522    -0.81079321
H      2.53940497    -0.79519669     0.80804872
H      0.93435471    -2.70233444    -0.98958230
H      1.20413354    -2.81552603     0.74160266
H     -1.07154850    -1.60273697     0.76863390
      17
Molecule       3351 -1687.69550203   C1CC2C=CCC12
C     -0.03224573     1.51414958    -0.19864106
C      1.49402462     1.59557604     0.08514199
C      1.44488540     0.13921182     0.63965059
C      1.22749809     0.00662357     2.12309035
C     -0.02085090    -0.34709856     2.43274157
C     -0.89642511    -0.54144903     1.21334349
C     -0.00622144    -0.02144320     0.06787012
H     -0.63306054     2.05177043     0.54028427
H     -0.35513882     1.82733787    -1.19445079
H      2.08989780     1.66956784    -0.82895910
H      1.82740113     2.37312481     0.77787584
H      2.23248731    -0.52790261     0.27242507
H      2.01882235     0.18631603     2.84427653
H     -0.39008177    -0.50026428     3.44175768
H     -1.17260769    -1.59792958     1.08856103
H     -1.84110388     0.01458665     1.28222416
H     -0.08607422    -0.61409363    -0.84514358
      14
Molecule       3352 -1394.12837466   C1CC2N=COC12
C     -0.03364837     1.51229401    -0.27505968
C      1.46311877     1.58183311     0.17014558
C      1.39828689     0.08958264     0.60014858
N      1.26348240    -0.11983947     2.04954042
C      0.03039109    -0.33355918     2.25623736
O     -0.85153749    -0.33831698     1.22219103
C     -0.06243092     0.00214474     0.05943016
H     -0.72788080     2.09297796     0.33609248
H     -0.21678794     1.74749473    -1.32598539
H      2.15897970     1.77232309    -0.65037916
H      1.68764069     2.26801446     0.98872291
H      2.16739778    -0.56963542     0.19110025
H     -0.41912998    -0.53124556     3.22326543
H     -0.32532978    -0.68888847    -0.74199196
      15
Molecule       3353 -1499.12074897   C1OC2C=CCC12
C      0.21250960     1.54312783     0.18408652
O      1.42540904     1.49092097    -0.59744322
C      1.35582905     0.03989391    -0.66493589
C      2.27521265    -0.66128251     0.29728441
C      1.61772869    -1.12012343     1.36310894
C      0.13043950    -0.84355009     1.31283061
C     -0.02229355     0.02175680     0.04811077
H      0.39537344     1.88956824     1.21053993
H     -0.53811104     2.19206361    -0.28207152
H      1.44200768    -0.30083502    -1.70291428
H      3.34208660    -0.75073290     0.12759247
H      2.07462040    -1.64761891     2.19441039
H     -0.44653780    -1.77528597     1.24723347
H     -0.22477127    -0.32955774     2.21583263
H     -0.88479246    -0.24254954    -0.56344756
      15
Molecule       3354 -1500.23018571   C1OC2CC=CC12
C     -0.07175910     1.46854537    -0.29909796
O      1.12905764     1.70899009     0.46291008
C      1.37174668     0.29248922     0.63144395
C      1.35354336    -0.14738109     2.10312921
C     -0.09308756    -0.52762018     2.32673121
C     -0.81888123    -0.49113910     1.20803641
C     -0.01523490    -0.04608228     0.01759799
H     -0.93032405     2.02436237     0.09524453
H      0.06430357     1.71518384    -1.36091237
H      2.26688778    -0.02272544     0.08421053
H      2.03166969    -0.98970117     2.29556778
H      1.68220419     0.68037701     2.74293724
H     -0.47512602    -0.80393349     3.30373355
H     -1.87504249    -0.72942130     1.14203043
H     -0.07154352    -0.71727350    -0.84276512
      19
Molecule       3355 -1820.30707812   C1CC2CCCC12
C     -0.08781522     1.44315011    -0.32500472
C      1.31724680     1.67136033     0.30063276
C      1.42005864     0.15608280     0.64578972
C      1.28792686    -0.21006987     2.13253569
C     -0.21529582    -0.05688838     2.44061988
C     -0.90233872    -0.56581958     1.15725767
C     -0.00196889    -0.07488436     0.01259353
H     -0.90720262     1.97242739     0.17156303
H     -0.14757204     1.66256767    -1.39392809
H      2.07418468     2.02341836    -0.40464213
H      1.33453481     2.33653654     1.16974249
H      2.25798241    -0.35378647     0.16547452
H      1.58810341    -1.25457289     2.28274317
H      1.92327487     0.40588931     2.77792441
H     -0.52594852    -0.60138991     3.33689535
H     -0.46144888     0.99887321     2.60831415
H     -0.92455177    -1.66268651     1.16391022
H     -1.93729490    -0.22115860     1.05889884
H     -0.04794519    -0.72831428    -0.86130625
      17
Molecule       3356 -1630.72391734   C1CC2COCC12
C     -0.05859740     1.45689927    -0.36191368
C      1.36813135     1.65942056     0.22036633
C      1.42719558     0.15808875     0.62151956
C      1.24243615    -0.13845183     2.11206580
O     -0.13745015     0.08704030     2.38130576
C     -0.84364554    -0.43475984     1.26039868
C     -0.01577129    -0.04678582     0.03244392
H     -0.84455212     2.02884811     0.13905665
H     -0.13745199     1.63489006    -1.43694980
H      2.11902474     1.95502272    -0.51609921
H      1.42544088     2.35118431     1.06535164
H      2.24048190    -0.41754964     0.17639734
H      1.51138913    -1.18559810     2.33215754
H      1.82146107     0.51527716     2.77125310
H     -0.92864441    -1.53219450     1.33593418
H     -1.85034472    -0.00630189     1.27222537
H     -0.12902321    -0.75389864    -0.79101980
      17
Molecule       3357 -1632.34477430   C1CC2OCCC12
C     -0.05624021     1.50038936    -0.23655019
C      1.39818308     1.58335114     0.31066214
C      1.38637541     0.04861955     0.57596722
O      1.34043794    -0.34907720     1.93448248
C      0.00261742    -0.19314614     2.39563968
C     -0.88906006    -0.54889153     1.19413075
C     -0.06696715    -0.03952353     0.00365950
H     -0.80100490     2.05327821     0.34391208
H     -0.16443678     1.78989132    -1.28420490
H      2.14235623     1.90021121    -0.42424183
H      1.53322891     2.18002369     1.21612870
H      2.18120895    -0.52463671     0.09349655
H     -0.13185936    -0.85058217     3.25867229
H     -0.18045204     0.84183752     2.72651950
H     -1.01251185    -1.63464093     1.13080059
H     -1.88255395    -0.09537954     1.25787551
H     -0.20603766    -0.64287598    -0.89454366
      15
Molecule       3358 -1446.10749401   C1CC2OCOC12
C     -0.06002836     1.48842234    -0.25048696
C      1.39794202     1.58390135     0.29208835
C      1.39418450     0.05204104     0.57416835
O      1.29584800    -0.34303415     1.93055415
C     -0.06116323    -0.19354109     2.28740515
O     -0.82967081    -0.48214803     1.13967838
C     -0.06538441    -0.04352792     0.03106452
H     -0.81374450     2.03666496     0.31941060
H     -0.17302675     1.74294580    -1.30676312
H      2.14148697     1.89458261    -0.44539843
H      1.52928097     2.19005584     1.19140464
H      2.18449279    -0.53713357     0.10683289
H     -0.30698636    -0.91167778     3.07439057
H     -0.25977388     0.83431924     2.64038001
H     -0.28640741    -0.69895693    -0.81254609
      17
Molecule       3359 -1631.08034272   C1OC2CCCC12
C     -0.04902499     1.44277440    -0.35191235
O      1.16120670     1.71933126     0.38405282
C      1.37766997     0.30676518     0.63840079
C      1.38578214    -0.08242207     2.12713601
C      0.16109072    -1.00925671     2.28674127
C     -0.86804601    -0.46224425     1.27570527
C     -0.01850270    -0.04190738     0.05963361
H     -0.89888435     2.03697425     0.00706957
H      0.08316802     1.62296597    -1.42704810
H      2.25224380    -0.05670833     0.08611207
H      2.31874049    -0.55806776     2.44146747
H      1.26268936     0.83309684     2.71457853
H      0.43566719    -2.03597344     2.01460123
H     -0.22136657    -1.04155474     3.31099311
H     -1.64323033    -1.19106188     1.02384718
H     -1.37405910     0.41263029     1.70122582
H     -0.05577012    -0.76713992    -0.75487073
      15
Molecule       3360 -1445.16183724   C1OC2CCOC12
C      0.10232141     1.40453476     0.36277363
O      1.50276364     1.45985496     0.00720545
C      1.45343118     0.15157711    -0.61002329
C      2.22971384    -0.90972989     0.16091063
C      1.28857245    -1.20411531     1.34026746
O     -0.03406638    -1.06584973     0.81353200
C     -0.01690824    -0.04456601    -0.15838888
H     -0.06649183     1.53178699     1.43822204
H     -0.48733282     2.14542693    -0.19172146
H      1.68335206     0.19726883    -1.67861911
H      2.35647172    -1.79917988    -0.46540246
H      3.21401263    -0.55287213     0.47253017
H      1.37863980    -2.21560423     1.74285538
H      1.45814614    -0.48788453     2.15662467
H     -0.80062237    -0.24885315    -0.88876777
      15
Molecule       3361 -1439.65293161   C1OC2COCC12
C     -0.07909364     1.46473098    -0.28470613
O      1.13525638     1.71841018     0.45497081
C      1.39110499     0.29914879     0.59031831
C      1.39184365    -0.21899907     2.03728887
O      0.23447165    -1.03782749     2.16080146
C     -0.75908915    -0.52029671     1.28654244
C     -0.00773031    -0.04093032     0.03065614
H     -0.93624275     2.01637635     0.12014355
H      0.03890475     1.71146348    -1.34733872
H      2.26869668    -0.00405303     0.00990623
H      2.25918327    -0.83746791     2.28397884
H      1.35673095     0.64339332     2.72002242
H     -1.47680036    -1.32132507     1.09274607
H     -1.29588126     0.31954445     1.75805893
H     -0.07714291    -0.73459139    -0.80674712
      17
Molecule       3362 -1685.53184938   CC1C2CC=CC12
C     -0.09807540     1.55443776     0.04965989
C      0.05000912     0.05298419    -0.04092401
C      0.71317362    -0.66662075    -1.19066155
C      1.66628782     0.10157583    -2.11106007
C      2.79620232     0.52161137    -1.19320194
C      2.62638828     0.06225410     0.04956204
C      1.35524367    -0.70133532     0.19456262
H      0.81407057     2.07520476    -0.25053789
H     -0.91357194     1.90332721    -0.59436840
H     -0.33280766     1.86040124     1.07523189
H     -0.81447808    -0.48360523     0.34530062
H      0.21453412    -1.54191953    -1.59110324
H      2.02815506    -0.53395059    -2.93016024
H      1.18475660     0.96647668    -2.58787601
H      3.61733714     1.14651781    -1.52709178
H      3.30464662     0.23465945     0.87802475
H      1.32912903    -1.58274383     0.82703824
      14
Molecule       3363 -1388.56801325   CC1C2OC=NC12
C     -0.06617643     1.55796796     0.01086642
C      0.05904994     0.05419258     0.07754269
C      1.32510329    -0.69907888    -0.21726704
O      2.54433978     0.02946266    -0.11269795
C      2.62867734     0.39675575     1.19356309
N      1.71831659     0.02451632     1.99924039
C      0.75953847    -0.70379100     1.20009055
H      0.78891110     2.06332184     0.46419136
H     -0.14193031     1.89448608    -1.02823995
H     -0.96370637     1.89006976     0.54197063
H     -0.81542672    -0.48316238    -0.28256568
H      1.39105786    -1.52165462    -0.91796296
H      3.49865278     0.99259807     1.44159085
H      0.26901665    -1.54158262     1.68065745
      15
Molecule       3364 -1498.96826417   OC1C2CC=CC12
O      0.04695852     1.38229896     0.07814359
C     -0.04214698    -0.00525854     0.00871422
C     -1.35730655    -0.73514525     0.00464441
C     -2.59913975     0.08939397    -0.34011050
C     -2.34033179     0.56540517    -1.75543763
C     -1.19716225     0.07449453    -2.24907525
C     -0.46267646    -0.74904398    -1.24889124
H     -0.43468000     1.74241250    -0.67849941
H      0.76133606    -0.45788809     0.58142348
H     -1.46681908    -1.61585614     0.62697691
H     -3.51799024    -0.50699067    -0.27995160
H     -2.72626082     0.93162207     0.35356202
H     -3.01480625     1.23394312    -2.27902133
H     -0.81063156     0.26897607    -3.24336507
H      0.10497322    -1.61678625    -1.56704768
      12
Molecule       3365 -1199.85709064   OC1C2OC=NC12
O      0.06422673     1.40617270     0.27219599
C     -0.02558886     0.03087194     0.11120883
C     -0.46575293    -0.81098055     1.27699843
O     -1.16310319    -0.12351869     2.30023529
C     -2.26963670     0.38546153     1.70748030
N     -2.50107304     0.10565261     0.48667533
C     -1.36973501    -0.67466947     0.04337573
H     -0.56059163     1.82109855    -0.33333743
H      0.75414495    -0.42027178    -0.50168773
H      0.07132412    -1.67972540     1.63379386
H     -2.89076056     0.99450441     2.35199916
H     -1.55704354    -1.43857404    -0.70160346
      19
Molecule       3366 -1816.69764365   CC1C2CCCC12
C      0.04314329     1.65727860     0.04547878
C      0.08833829     0.14339063     0.04937733
C      1.27242802    -0.71290750    -0.34511192
C      2.67839911    -0.12511070    -0.36100653
C      2.92423850     0.47615570     1.04954467
C      1.85250275    -0.14372532     1.98695734
C      0.76899092    -0.72425239     1.08612360
H      0.97432551     2.11975577     0.37644477
H     -0.16868346     2.03372255    -0.96189892
H     -0.75424387     2.02054721     0.70396263
H     -0.85468990    -0.28556339    -0.28572655
H      1.08074090    -1.54985970    -1.00911379
H      3.39066362    -0.93346356    -0.56175135
H      2.82454516     0.62100040    -1.15051319
H      3.93737446     0.26561132     1.40424548
H      2.83435241     1.56515702     1.02656431
H      2.28627203    -0.95835413     2.57795454
H      1.46852972     0.59043914     2.70454247
H      0.20799675    -1.56952677     1.47203578
      17
Molecule       3367 -1626.25793245   CC1C2CCOC12
C     -0.04623149     1.56974132     0.04269968
C      0.04114454     0.06326381    -0.03825289
C      0.69005332    -0.68385925    -1.19826107
C      1.64302560     0.07424426    -2.12328927
C      2.92821782     0.17883018    -1.27413909
O      2.51534899     0.09907247     0.09419821
C      1.34334765    -0.67473228     0.15783554
H      0.92107220     2.03695949    -0.15463086
H     -0.77731124     1.97020820    -0.66829869
H     -0.35530073     1.87839228     1.04688389
H     -0.82447200    -0.45571523     0.36856114
H      0.19380197    -1.56869969    -1.57899938
H      1.81762759    -0.47568676    -3.05185575
H      1.26067846     1.06332821    -2.39502415
H      3.61396017    -0.65032510    -1.50628376
H      3.47000185     1.12041073    -1.40337410
H      1.41452979    -1.54603631     0.80252866
      17
Molecule       3368 -1629.19342175   CC1C2COCC12
C     -0.17050920     1.55534082    -0.03852432
C      0.02895059     0.05494927     0.04071864
C      1.34456690    -0.64844035    -0.21101330
C      2.62533230     0.15494208    -0.08373813
O      2.53983949     0.86102209     1.15286131
C      1.68735597     0.14258484     2.04289196
C      0.73319606    -0.65649633     1.17511527
H      0.69205910     2.10299175     0.34504295
H     -0.33842650     1.86704062    -1.07554303
H     -1.05078268     1.85765583     0.53982352
H     -0.82244038    -0.50705312    -0.33807005
H      1.36472853    -1.53836675    -0.82998070
H      3.49290362    -0.52471117    -0.09318953
H      2.77308218     0.90401224    -0.86996409
H      2.26829430    -0.54084428     2.68330848
H      1.20318371     0.88333030     2.68939088
H      0.29353843    -1.55248150     1.59868101
      15
Molecule       3369 -1437.22886254   CC1C2OCOC12
C     -0.07013442     1.57540401     0.02161530
C      0.03354658     0.07089453     0.08635898
C      1.32743120    -0.67282010    -0.19161060
O      2.51232591     0.09403993    -0.14927786
C      2.87245880     0.14631409     1.21978804
O      1.66722293     0.12881880     1.96376824
C      0.77134981    -0.65068358     1.19972030
H      0.84347722     2.04924938     0.38247450
H     -0.24113331     1.90768858    -1.00727785
H     -0.90265120     1.93249390     0.63625911
H     -0.84807965    -0.46737598    -0.25786303
H      1.37029344    -1.54778154    -0.83158375
H      3.50057200    -0.72175622     1.48525880
H      3.40365578     1.08160939     1.41691059
H      0.35242297    -1.50714870     1.71733578
      16
Molecule       3370 -1499.45646654   CN1C2COCC12
C     -0.27473515     1.49924727    -0.04890501
N      0.03661080     0.07759919     0.06471157
C      1.33829535    -0.46816537    -0.28651476
C      2.54457840     0.45166760    -0.32997780
O      2.53084086     1.19558903     0.88584836
C      1.81083501     0.46738730     1.87739032
C      0.86668884    -0.45806174     1.13225181
H      0.54404865     2.17807773     0.21841572
H     -0.57705484     1.70287332    -1.08108721
H     -1.13391080     1.71480810     0.59422152
H      1.34185027    -1.35560995    -0.91409068
H      3.46078739    -0.15395583    -0.42299768
H      2.53120624     1.17462794    -1.15371431
H      2.48646028    -0.13308100     2.50813543
H      1.31008630     1.20078931     2.51985785
H      0.49006238    -1.33736227     1.64839617
      17
Molecule       3371 -1631.34326919   OC1C2CCCC12
O     -0.38036428     1.57134765     0.08541857
C     -0.14904382     0.18959160     0.04292818
C     -0.42921396    -0.72130281     1.21589160
C     -1.25633405    -0.18780182     2.37904278
C     -2.51839990     0.45317027     1.74994686
C     -2.69667098    -0.23071832     0.37268708
C     -1.31879558    -0.74669187    -0.02327453
H      0.29366540     1.96639367     0.64818403
H      0.70751065    -0.09199198    -0.57114633
H      0.28481703    -1.51344602     1.41826359
H     -1.52751492    -1.02997434     3.02638002
H     -0.70709716     0.52464706     3.00580376
H     -3.39950589     0.33211400     2.38666090
H     -2.35628185     1.52166088     1.60613931
H     -3.37745087    -1.08680834     0.44768827
H     -3.12109054     0.45395971    -0.36843780
H     -1.26850147    -1.55938498    -0.74036424
      15
Molecule       3372 -1440.20074738   OC1C2CCOC12
O     -0.03261399     1.39824416     0.01458332
C     -0.03527785     0.00770014     0.03271696
C     -1.34842424    -0.76699145     0.03780844
C     -2.60492252     0.03388627    -0.30147633
C     -2.49740315     0.20612920    -1.82955969
O     -1.09452262     0.13146860    -2.14244432
C     -0.48472326    -0.72475513    -1.20150627
H     -0.21715520     1.64768147    -0.90265077
H      0.78435245    -0.40810014     0.61247025
H     -1.42661790    -1.66211198     0.64313209
H     -3.51456225    -0.49933918    -0.01613708
H     -2.59800290     1.00305519     0.20622041
H     -3.03050101    -0.59879005    -2.35509299
H     -2.86431659     1.16758532    -2.19874054
H      0.04191620    -1.57343720    -1.62624865
      15
Molecule       3373 -1443.03834520   OC1C2COCC12
O      0.13456635     1.37217066    -0.07342042
C     -0.00696585    -0.01307632     0.00517749
C     -0.44874057    -0.73246234     1.25546206
C     -1.16944240     0.12304561     2.27962144
O     -2.09354632     0.92298439     1.53012847
C     -2.52860598     0.15526701     0.40010957
C     -1.34425015    -0.71123164     0.01711106
H     -0.57979984     1.76237413     0.44985720
H      0.77758428    -0.49341513    -0.57040330
H      0.05965919    -1.62896908     1.59151186
H     -1.69745217    -0.50726931     3.01095921
H     -0.52065795     0.81732812     2.82340816
H     -3.39872995    -0.46693810     0.65835619
H     -2.83030868     0.87208229    -0.37047780
H     -1.51859504    -1.59155189    -0.59097139
      13
Molecule       3374 -1247.79002894   OC1C2OCOC12
O      0.07832960     1.39083550     0.03867088
C      0.02345614     0.01001953     0.03685781
C     -0.43729192    -0.78178950     1.25597408
O     -1.08221359    -0.03346731     2.26366984
C     -2.41698259     0.11103005     1.82852355
O     -2.37356150     0.17963208     0.40752520
C     -1.31844080    -0.69041548     0.03364355
H     -0.83249736     1.69914579     0.13949856
H      0.82148390    -0.43788736    -0.54918478
H      0.06242555    -1.68485219     1.59010852
H     -3.02864618    -0.75029420     2.14435675
H     -2.82857633     1.04558285     2.21816862
H     -1.59544210    -1.50644360    -0.62511346
      15
Molecule       3375 -1516.68536652   C#CC1C2CCC12
C      0.03866209    -1.20033020     0.00968653
C      0.04662746     0.00301259     0.03186179
C      0.05950087     1.43820180     0.06110770
C      0.48513073     2.24794128     1.27361820
C      1.60476230     1.53232412     2.03779021
C      2.47521538     1.55104563     0.73609814
C      1.33177536     2.26612710     0.00749814
H      0.02625255    -2.26160898    -0.01434373
H     -0.76126962     1.90187806    -0.48105666
H     -0.17384081     3.00940887     1.67404470
H      2.03359259     2.14963708     2.82964542
H      1.35071490     0.55092481     2.44697296
H      3.36255915     2.17822488     0.84227244
H      2.76928456     0.58143135     0.32562802
H      1.43987347     3.04406821    -0.73918799
      14
Molecule       3376 -1389.22627068   C#CC1C2CCN12
C     -0.02246895    -1.21685038    -0.01826071
C      0.00772913    -0.01532750     0.03891345
C      0.02898907     1.41841100     0.08903802
C      0.51666448     2.19335694     1.26189888
C      1.63608399     1.46983858     2.00329744
C      2.37520712     1.43927219     0.63978273
N      1.28002027     2.22449647    -0.04269016
H     -0.05496573    -2.27704486    -0.07065033
H     -0.77470083     1.89478558    -0.46728673
H     -0.03684962     3.05501954     1.62352729
H      2.13337307     2.10002707     2.74218996
H      1.37208468     0.51404044     2.46260329
H      3.29449840     2.02661182     0.62254878
H      2.55801798     0.46013776     0.19096548
      13
Molecule       3377 -1322.27226536   C#CC1C2COC12
C      0.02725702    -1.20751097     0.00026887
C      0.04064967    -0.00497548     0.01909579
C      0.05057503     1.42772794     0.04936049
C      0.44460136     2.24095426     1.28545522
C      1.63761335     1.57424009     1.96223672
O      2.38641882     1.56943591     0.71200099
C      1.32338058     2.25115404     0.06456134
H      0.02296859    -2.26882289    -0.02665087
H     -0.74726984     1.91039424    -0.51135392
H     -0.20592657     2.99128224     1.71316567
H      2.13444916     2.21473585     2.69795005
H      1.49389753     0.56624993     2.36391732
H      1.56868122     3.00173139    -0.67838095
      14
Molecule       3378 -1434.87256448   N#CC1C2CCC12
N      0.06833378    -1.14601020     0.03007209
C      0.05285765     0.01110233     0.03631728
C      0.05318684     1.44988551     0.05718534
C      0.48516482     2.24828091     1.27324491
C      1.59907025     1.51971474     2.03414564
C      2.46980728     1.53843213     0.73186673
C      1.33132515     2.26644065     0.00768768
H     -0.77373198     1.89306272    -0.48932841
H     -0.17651477     3.00654939     1.67397647
H      2.03056635     2.13327671     2.82678534
H      1.33910561     0.54022687     2.44353539
H      3.35895618     2.16184435     0.84002163
H      2.76173844     0.57080543     0.31587215
H      1.43862877     3.04121199    -0.74170690
      13
Molecule       3379 -1305.86979535   N#CC1C2CCN12
N      0.01912445    -1.15989363    -0.01323867
C      0.02053894    -0.00372700     0.02895882
C      0.02792418     1.43589794     0.07653888
C      0.51622410     2.18968925     1.26242367
C      1.62859733     1.44965452     1.99805403
C      2.37172531     1.42908909     0.63540338
N      1.28004917     2.22982925    -0.04027314
H     -0.78224895     1.89389579    -0.48308032
H     -0.04168162     3.04578410     1.62867131
H      2.12687860     2.07140313     2.74278442
H      1.35998053     0.49236413     2.45066157
H      3.29130851     2.01491089     0.62528894
H      2.55486038     0.45597323     0.17385465
      12
Molecule       3380 -1239.72025716   N#CC1C2COC12
N      0.04262851    -1.15345801     0.00645315
C      0.04409660     0.00308145     0.01583130
C      0.04355126     1.43973667     0.04264283
C      0.44395570     2.23787991     1.28395114
C      1.63121145     1.55633229     1.95734228
O      2.37645030     1.55178406     0.70243286
C      1.32469415     2.25157912     0.06554928
H     -0.76082687     1.90329589    -0.52106056
H     -0.20973494     2.98339425     1.71427850
H      2.13303474     2.19409391     2.69090315
H      1.48421325     0.54910052     2.35824463
H      1.57015565     2.99873266    -0.68000672
      15
Molecule       3381 -1490.51320159   O=CC1C2CCC12
O     -0.02758525     0.01078556    -0.28310211
C      0.00052070     1.14993552     0.12052388
C      1.21834485     1.99246646     0.10973131
C      1.23849829     3.48580305    -0.18518172
C      0.00377959     4.21107695     0.37007100
C      0.37383010     3.69347897     1.80031617
C      1.59714593     2.98458993     1.20050341
H     -0.91759330     1.62353580     0.52854728
H      2.07343368     1.46417851    -0.30251944
H      1.88588847     3.85624449    -0.97084210
H      0.10096267     5.29607329     0.29599343
H     -0.96865680     3.92668527    -0.04029191
H      0.66162613     4.51167792     2.46354053
H     -0.35703582     3.07116028     2.32326668
H      2.56953806     2.90073152     1.67062937
      14
Molecule       3382 -1362.86648042   O=CC1C2CCN12
O     -0.44721848     0.39986025     0.58000508
C      0.08921977     1.14096591    -0.21152883
C      1.28273376     1.99551574     0.02684913
C      1.47675287     2.84938947     1.24376488
C      0.94873316     2.20685146     2.52374119
C      1.89044315     1.02338434     2.18866164
N      2.41884911     1.72296932     0.95297844
H     -0.31521384     1.24983041    -1.24353468
H      1.65865976     2.44539374    -0.88917360
H      1.76473872     3.88954369     1.12028139
H      1.24560094     2.75725269     3.41823581
H     -0.12103998     1.99647292     2.56199351
H      2.72079394     0.91190707     2.88830521
H      1.42870638     0.05679445     1.99669543
      13
Molecule       3383 -1297.37268963   O=CC1C2COC12
O     -0.03889831     0.02250417     0.32975597
C     -0.01520153     1.18470048    -0.00091887
C      1.22844630     1.99022858    -0.06369279
C      1.59124019     2.95151573    -1.20845378
C      0.36147423     3.71883550    -1.68094449
O      0.03912100     4.09824123    -0.31198768
C      1.24632440     3.48957210     0.14541291
H     -0.94635886     1.72674630    -0.26128521
H      2.10050790     1.47446797     0.32808918
H      2.53743073     2.86661252    -1.72397199
H      0.61880522     4.60741240    -2.26689027
H     -0.44975591     3.17242495    -2.17181234
H      1.81206751     3.98883674     0.92316542
      14
Molecule       3384 -1373.78451767   O=CN1C2CCC12
O      0.10842043     0.06572916     0.36755899
C      0.07683749     1.21968784     0.01186871
N      1.12148612     1.89843044    -0.58715991
C      2.49976017     1.79177421    -0.14629891
C      3.37813373     2.36377678    -1.26871953
C      2.59153761     3.72071427    -1.15419877
C      1.74715556     3.09639896    -0.03541558
H     -0.83792460     1.84223659     0.05557822
H      2.75441221     1.06916458     0.61842171
H      4.42372213     2.46799227    -0.97303925
H      3.31920276     1.83505816    -2.22215897
H      3.22439837     4.53640110    -0.79905604
H      2.03391746     4.04748680    -2.03437027
H      1.32362401     3.57319120     0.84114956
      19
Molecule       3385 -1797.04969467   CCC1C2CCC12
C      0.21419066     1.41928534     0.16671520
C     -0.20452188    -0.02680995    -0.12523349
C      0.58007798    -0.63574050    -1.27100161
C      1.96327528    -1.22762981    -1.16917271
C      2.15253463    -2.01809486     0.13370228
C      0.92860722    -2.91292094    -0.24657869
C      0.75757429    -2.10615631    -1.54143154
H      1.27156532     1.47328840     0.44669350
H      0.07478073     2.05669164    -0.71372263
H     -0.37380793     1.84848061     0.98416560
H     -0.08788940    -0.62827816     0.78208295
H     -1.27435769    -0.05687699    -0.37048787
H      0.46214862    -0.07656209    -2.19938820
H      2.77295413    -0.88372988    -1.80258926
H      3.08477356    -2.58691293     0.14812523
H      2.08661062    -1.44825234     1.06652485
H      1.22422871    -3.94734834    -0.43503941
H      0.07779379    -2.92098486     0.44240579
H      0.50211814    -2.53522371    -2.50374315
      17
Molecule       3386 -1604.92449303   CCC1C2COC12
C     -0.00526974     1.45949533     0.21398584
C      0.00838179    -0.01608120    -0.20281728
C     -1.36725518    -0.64407260    -0.12919019
C     -1.66376385    -2.13559681    -0.14549312
C     -0.66282128    -2.88303632     0.72891259
O     -0.88732299    -1.97354408     1.83996265
C     -1.91613441    -1.30748511     1.09849973
H      0.99591779     1.89712635     0.15282532
H     -0.66635296     2.04995604    -0.43044729
H     -0.35862419     1.57123027     1.24417040
H      0.39922785    -0.10958265    -1.22404570
H      0.69179055    -0.56728452     0.45033928
H     -2.14040361    -0.09471517    -0.66691393
H     -2.35521638    -2.59293019    -0.84040269
H     -0.99316685    -3.89349841     0.99467961
H      0.38673150    -2.90988468     0.41317589
H     -2.81805885    -1.03004457     1.63272111
      17
Molecule       3387 -1605.35370951   COC1C2CCC12
C      0.08631534     1.06422659    -0.32015966
O     -0.13082173    -0.03410508     0.54168019
C     -1.34932557    -0.66886712     0.30696179
C     -1.54116092    -1.67851596    -0.78964692
C     -0.25093868    -2.47885763    -1.01323168
C     -0.24671725    -2.88899000     0.49289677
C     -1.53718744    -2.08784674     0.70885889
H      1.06681475     1.47952393    -0.07528602
H      0.07545845     0.76094784    -1.37686248
H     -0.67561061     1.84633628    -0.17839077
H     -2.21756484    -0.02790285     0.47807390
H     -2.37177680    -1.61864048    -1.48398921
H     -0.39822339    -3.33529882    -1.67428455
H      0.61155290    -1.90667103    -1.36666983
H     -0.39360890    -3.96239148     0.62821673
H      0.61213938    -2.56702243     1.08630970
H     -2.36157504    -2.39075879     1.34430368
      15
Molecule       3388 -1411.12760617   COC1C2COC12
C      0.14343146     0.94877936     0.36485604
O     -0.24296607     0.02682622    -0.64013092
C     -1.41252030    -0.65111914    -0.33578145
C     -1.54569028    -2.10054278    -0.70456366
C     -0.22885256    -2.80498585    -0.38568139
O     -0.22744803    -2.29661143     0.97686365
C     -1.49053502    -1.67402700     0.76226746
H      1.06767859     1.42093518     0.02402234
H     -0.61865954     1.72815999     0.51420068
H      0.32590881     0.43915274     1.31899768
H     -2.33210608    -0.07347308    -0.46288375
H     -2.34628125    -2.49546676    -1.31526797
H     -0.31010661    -3.89680209    -0.38085848
H      0.65356025    -2.48662955    -0.94807812
H     -2.21136986    -1.69258863     1.57276780
      17
Molecule       3389 -1608.36073489   OCC1C2CCC12
O      0.12023194     1.28513491    -0.32058408
C      0.06916793    -0.03379904     0.21015746
C     -1.31930931    -0.62341741     0.12157606
C     -1.91207961    -1.23217815    -1.12883606
C     -0.87928388    -2.05708170    -1.91268931
C     -0.63744689    -2.93533268    -0.64288605
C     -1.66444285    -2.08761721     0.12272739
H     -0.25502787     1.24620167    -1.20666753
H      0.80764017    -0.68422097    -0.27978270
H      0.37185926     0.05877976     1.25896457
H     -2.05161582    -0.02904566     0.66527828
H     -2.85558877    -0.88094123    -1.53012472
H     -1.32960911    -2.62868481    -2.72675820
H     -0.01836855    -1.51288834    -2.31557216
H     -0.98023888    -3.96163138    -0.79112949
H      0.37829716    -2.97020995    -0.23747548
H     -2.38904598    -2.48527642     0.82378245
      16
Molecule       3390 -1480.75103678   OCC1C2CCN12
O      0.33320106     1.07089357    -0.18720064
C      0.09906824     0.08387587     0.80857729
C     -1.29483335    -0.49178615     0.67394435
C     -1.65750924    -1.68947674    -0.11977223
C     -0.59675557    -2.78834778    -0.05878886
C     -0.72460206    -2.69644479     1.48143394
N     -1.82377442    -1.66347265     1.39912586
H      0.22160440     0.64671974    -1.04456965
H      0.87265790    -0.69478647     0.78210260
H      0.19392642     0.60259406     1.76862687
H     -2.04635988     0.29582018     0.65349970
H     -2.52050941    -1.69890461    -0.77908242
H     -0.95314389    -3.74166265    -0.45221814
H      0.37398259    -2.56854051    -0.51467517
H     -1.12750289    -3.60292585     1.93673350
H      0.15378971    -2.38225526     2.05236170
      15
Molecule       3391 -1416.20666781   OCC1C2COC12
O      0.10016966     1.30479812     0.32134686
C      0.05182335    -0.00985969    -0.21546164
C     -1.33655982    -0.60091437    -0.12846662
C     -1.66761345    -2.08494004    -0.13145068
C     -0.67521770    -2.85855219     0.73266562
O     -0.85149881    -1.93239048     1.83969838
C     -1.87841434    -1.24789498     1.11202286
H     -0.11168803     1.23457568     1.25814102
H      0.35445785     0.08552318    -1.26346597
H      0.77752626    -0.66594690     0.28143128
H     -2.09290418    -0.01947797    -0.65267096
H     -2.38241937    -2.52536436    -0.81307636
H     -1.04014214    -3.85345905     1.01125535
H      0.36767008    -2.92890426     0.40395935
H     -2.76640101    -0.94610222     1.65599927
      15
Molecule       3392 -1501.08234357   CC1C2CC(=O)C12
C     -0.02161542     1.55629485    -0.01413147
C      0.08747320     0.04681807    -0.09219330
C      0.70122567    -0.73446121    -1.20193688
C      1.92005089    -0.01166737    -1.79551958
C      2.55838740    -0.08212705    -0.38132288
O      3.66565660     0.13756021     0.02204547
C      1.35555878    -0.75056282     0.21431833
H      0.85357206     2.06401536    -0.42570201
H     -0.90224850     1.90665626    -0.56350618
H     -0.12753953     1.87728562     1.02705489
H     -0.77607415    -0.45969760     0.33611642
H      0.19687416    -1.56629399    -1.67638657
H      2.50037557    -0.63299323    -2.48413739
H      1.76367186     0.96972488    -2.25067193
H      1.36685960    -1.51364266     0.98320993
      14
Molecule       3393 -1381.09688551   CC1C2CC(=O)N12
C     -0.00076454     1.54600849     0.01333956
C      0.04265366     0.04324908    -0.13282875
C      0.68744886    -0.71286520    -1.21851047
C      1.95730358    -0.05231610    -1.74990311
C      2.41047275    -0.04726710    -0.28058882
O      3.38268907     0.30278489     0.31101762
N      1.25473764    -0.77602826     0.21636176
H      0.85418215     2.04835212    -0.44406559
H     -0.91213935     1.93411731    -0.45312108
H     -0.02157983     1.81975144     1.07266546
H     -0.83346946    -0.44926531     0.28425370
H      0.24127954    -1.60212627    -1.64802780
H      2.57688247    -0.72720354    -2.34611778
H      1.87668668     0.90759749    -2.26520389
      14
Molecule       3394 -1372.82882075   CC1C2N1CC2=O
C     -0.05224154     1.56347455     0.02104334
C      0.09339564     0.05864633    -0.05603479
C      0.58571875    -0.71310725    -1.24123790
N      1.33893579    -0.69344381     0.10517314
C      2.43943519     0.11758803    -0.52977435
C      1.73398911    -0.00102974    -1.89419363
O      2.06469381     0.18311918    -3.02987026
H      0.66281602     2.10698301    -0.59854990
H     -1.05532052     1.84462082    -0.31423221
H      0.05905298     1.90313444     1.05643320
H     -0.71112297    -0.46502722     0.45907059
H      0.06790214    -1.58451864    -1.62721374
H      2.61410172     1.10315766    -0.09288816
H      3.37254429    -0.45246307    -0.52591289
      14
Molecule       3395 -1388.38854554   CC1C2NC(=O)C12
C      0.05458175     1.55427963     0.06531094
C      0.10273204     0.04313576     0.05594171
C      1.32587104    -0.78521032    -0.20497782
N      2.54230978    -0.20595745     0.37127052
C      1.97982871    -0.15455554     1.66321076
O      2.40321628     0.27552578     2.69779412
C      0.69654845    -0.81841147     1.18151291
H      0.97975526     1.99256327     0.44828180
H     -0.11032640     1.94057244    -0.94627899
H     -0.76437748     1.91006295     0.69808157
H     -0.80001203    -0.42018888    -0.34184931
H      1.39431254    -1.58854705    -0.92701971
H      3.05568967     0.56617606    -0.03890489
H      0.13974353    -1.60293641     1.67366278
      14
Molecule       3396 -1374.04807165   CC1C2OC(=N)C12
C      0.00914963     1.56011696     0.04872347
C      0.08811537     0.05131913     0.07081617
C      1.33291866    -0.73339964    -0.14835658
O      2.48225925    -0.02147227     0.38334416
C      1.95512114    -0.13848587     1.67355877
N      2.46004554     0.15898917     2.78044007
C      0.68556507    -0.77994411     1.22111020
H      0.94371604     2.01053431     0.38866754
H     -0.18678428     1.91650771    -0.96797089
H     -0.79935305     1.91638259     0.69410296
H     -0.78677597    -0.45581098    -0.33428154
H      1.53084142    -1.50152140    -0.88365453
H      3.39373490     0.55677213     2.66507490
H      0.14173519    -1.55725598     1.73704426
      13
Molecule       3397 -1324.56267492   CC1C2OC(=O)C12
C      0.01611719     1.55846273     0.04959672
C      0.08374290     0.04880172     0.05786879
C      1.31866227    -0.74380610    -0.16923035
O      2.47596773    -0.03663135     0.35485076
C      1.97098906    -0.16195987     1.64906413
O      2.51313125     0.13534478     2.66178400
C      0.68360913    -0.80016784     1.20170672
H      0.96124889     2.00130911     0.36987906
H     -0.19974381     1.92077022    -0.96081148
H     -0.77686219     1.91540591     0.71332259
H     -0.80192372    -0.44682893    -0.33825627
H      1.51004984    -1.51721454    -0.89972385
H      0.13520720    -1.57426078     1.71796758
      14
Molecule       3398 -1368.99599291   CN1C2CC(=O)C12
C     -0.10922550     1.52468992     0.02521674
N      0.08926096     0.08412686    -0.10470468
C      0.67638679    -0.54328693    -1.25209315
C      1.78772639     0.30475814    -1.89617649
C      2.50525875     0.24914745    -0.51817731
O      3.60089070     0.56354516    -0.15325623
C      1.38239111    -0.55778045     0.10781167
H      0.68591667     2.15377151    -0.39534930
H     -1.05215644     1.78584028    -0.46448527
H     -0.20173004     1.76019183     1.08885038
H      0.15799723    -1.37162850    -1.72135895
H      2.38260385    -0.23911626    -2.63617802
H      1.51070822     1.27786809    -2.30819537
H      1.46908460    -1.32479387     0.86976401
      13
Molecule       3399 -1314.76662460   OC1C2CC(=O)C12
O     -0.14824035     1.40493348     0.04262239
C     -0.08593448     0.01368836    -0.03260291
C     -1.33313239    -0.77192987     0.01823053
C     -2.46346472    -0.01923153    -0.70363317
C     -1.60088548    -0.09039038    -1.98652108
O     -1.82994201     0.14124688    -3.13953310
C     -0.45717510    -0.76754308    -1.28850130
H      0.54072768     1.77090418    -0.52212865
H      0.76134847    -0.43055980     0.49164212
H     -1.47745554    -1.60207261     0.69694720
H     -3.37413714    -0.61091933    -0.83028259
H     -2.71127166     0.97186467    -0.32107464
H      0.20958579    -1.51052331    -1.70981510
      12
Molecule       3400 -1199.79308467   OC1C2NC(=O)C12
O     -0.22348591     1.41121174     0.02545853
C     -0.08095273     0.02718627     0.05305306
C     -0.44928574    -0.80499789     1.24771767
N     -1.56562182    -0.22721588     1.99808192
C     -2.38871101    -0.17310882     0.85113132
O     -3.49803486     0.23920200     0.68845353
C     -1.32265125    -0.83583995    -0.01574810
H      0.56248882     1.80414176     0.42077922
H      0.74799427    -0.36650796    -0.53903476
H      0.15318711    -1.59673960     1.67468652
H     -1.45380101     0.58338649     2.59731987
H     -1.46533542    -1.60627779    -0.76002130
      12
Molecule       3401 -1185.80025102   OC1C2OC(=N)C12
O      0.00242141     1.38572004    -0.03362659
C     -0.06315019     0.00686276     0.00519773
C     -0.48679501    -0.75462320     1.20043507
O     -1.50079553     0.02516097     1.89348551
C     -2.37947960    -0.15017920     0.80607723
N     -3.58973680     0.14458228     0.70071094
C     -1.36679404    -0.82292260    -0.05010814
H     -0.47596894     1.71810477     0.73726317
H      0.72990617    -0.44294978    -0.58549922
H      0.03016334    -1.51019786     1.77744009
H     -3.94462443     0.58872466     1.54873727
H     -1.54615453    -1.60460882    -0.77337899
      11
Molecule       3402 -1136.45604393   OC1C2OC(=O)C12
O      0.01241294     1.37863508    -0.02711592
C     -0.04347964     0.00283853     0.01233348
C     -0.46729902    -0.76405842     1.20035001
O     -1.47556588     0.01807676     1.89880560
C     -2.36511589    -0.15908728     0.82234865
O     -3.50584394     0.15745972     0.78741982
C     -1.35112938    -0.84016382    -0.04184971
H     -0.44756961     1.71405398     0.75422958
H      0.74184933    -0.44177186    -0.59276016
H      0.04301719    -1.52820728     1.77071737
H     -1.52895800    -1.61626860    -0.77150026
      16
Molecule       3403 -1485.93991258   CC1C2C(O)CN12
C     -0.07861301     1.56157522     0.08339510
C      0.06170139     0.06412905    -0.08315902
C      0.58582977    -0.65434441    -1.26697301
C      1.76044824     0.03762204    -1.93672388
O      1.43435277     1.21043817    -2.65467913
C      2.41868895     0.12134758    -0.53038882
N      1.31540987    -0.69935989     0.08468400
H      0.58430058     2.12606191    -0.57079461
H     -1.10482766     1.85384669    -0.16199805
H      0.10781281     1.84925765     1.12455042
H     -0.73980711    -0.48848192     0.40603997
H      0.08646335    -1.52883978    -1.67298338
H      2.30791702    -0.66660126    -2.57572227
H      2.22382435     1.51111292    -3.11605447
H      3.36675064    -0.41461401    -0.45039313
H      2.53290599     1.12233489    -0.10592186
      19
Molecule       3404 -1796.89720987   CC1C2CC(C)C12
C      0.13275905     1.63662362    -0.39855539
C      0.23754889     0.13928425    -0.18575271
C      1.46744210    -0.69887050    -0.39544103
C      2.72913914    -0.00324575     0.13708837
C      2.10771521    -0.00750820     1.57678553
C      2.07542469     1.25650765     2.43041278
C      0.81426941    -0.60349781     0.99550438
H      1.07193756     2.16098763    -0.21209197
H     -0.15457151     1.84949317    -1.43465196
H     -0.62940780     2.07844046     0.25305710
H     -0.64974528    -0.38219272    -0.54456271
H      1.47618052    -1.53895674    -1.08023980
H      3.62846936    -0.61862797     0.06565562
H      2.95534686     0.97700421    -0.29630323
H      2.60877999    -0.79430795     2.15157251
H      1.59871584     2.09617737     1.91919454
H      1.52182977     1.07992006     3.35982733
H      3.09038470     1.56565713     2.70585913
H      0.21742004    -1.35062749     1.50850556
      17
Molecule       3405 -1612.68615766   CC1C2CC(O)C12
C     -0.05005900     1.56068909    -0.05047980
C      0.08592080     0.05633866     0.07316310
C      1.32884742    -0.74451976    -0.19194316
C      2.58411303    -0.01433312     0.29805812
C      1.98647701    -0.04336628     1.74943189
O      1.79469133     1.16601513     2.45654253
C      0.71334491    -0.69212687     1.22290030
H      0.79670280     2.08883106     0.38780795
H     -0.14564943     1.85600011    -1.10192629
H     -0.94790038     1.90367830     0.47495838
H     -0.79805794    -0.47466365    -0.27873322
H      1.33611197    -1.58115396    -0.88006801
H      3.50018213    -0.60326519     0.21085677
H      2.76171308     0.97828608    -0.12666653
H      2.54631473    -0.76097257     2.36448186
H      2.65153561     1.46291273     2.77954834
H      0.16517011    -1.45959772     1.75707731
      17
Molecule       3406 -1608.12541883   CC1C2OC(C)C12
C      0.17191901     1.64128332    -0.42382488
C      0.23331798     0.14270356    -0.22041713
C      1.48434832    -0.66429686    -0.35174820
O      2.61973458     0.05136428     0.14772215
C      2.09329099    -0.04156003     1.50798680
C      2.17735708     1.23848595     2.31564690
C      0.77472118    -0.61614286     0.98746530
H      1.15999649     2.08875387    -0.30248946
H     -0.17194571     1.86764556    -1.43900345
H     -0.52011038     2.12232732     0.27554584
H     -0.62602227    -0.39549429    -0.61945457
H      1.66843132    -1.46572738    -1.05883322
H      2.65003790    -0.83430924     2.02779835
H      1.58874435     2.04697899     1.88066021
H      1.81238476     1.05373646     3.33199688
H      3.21952209     1.56692121     2.38854232
H      0.19286290    -1.37527085     1.49384957
      17
Molecule       3407 -1612.23811589   CC1CC2C(O)C12
C     -0.14848618     1.53989304    -0.16282703
C      0.10908857     0.03901056    -0.07640810
C      1.26897792    -0.60305973    -0.91002304
C      1.80407470    -1.27389844     0.36219643
C      2.17312849    -0.25398558     1.37687846
O      2.79107340     0.93934488     0.97497550
C      0.71136145    -0.56048166     1.20624307
H      0.77463935     2.10597029    -0.02070455
H     -0.56161157     1.80845797    -1.14181035
H     -0.87066212     1.85953706     0.59762083
H     -0.81845308    -0.49700884    -0.30356523
H      0.91157575    -1.31254607    -1.65872917
H      1.96160598     0.09771774    -1.38294982
H      2.16107356    -2.29526027     0.42386889
H      2.59298617    -0.68046439     2.28970145
H      2.54122807     1.62636583     1.60168757
H      0.12599628    -0.94604930     2.03495956
      15
Molecule       3408 -1422.57902647   CC1OC2C(O)C12
C     -0.09138700     1.58216485     0.01601232
C      0.15774720     0.08757816     0.03754217
O      1.31816731    -0.35320693    -0.75173841
C      1.75274831    -1.18997032     0.33157492
C      2.19055752    -0.31486436     1.44871014
O      2.79148712     0.91949455     1.21244442
C      0.70535735    -0.61029152     1.28082261
H      0.73640199     2.13341640     0.46423843
H     -0.24446371     1.92661552    -1.01209485
H     -1.00152382     1.80676844     0.58293455
H     -0.71920582    -0.44894522    -0.34688983
H      2.07841501    -2.19614022     0.09158989
H      2.63087015    -0.82500345     2.30125994
H      2.74990404     1.04827921     0.25457769
H      0.10946256    -1.08478153     2.04960258
      16
Molecule       3409 -1482.99250060   CN1C2CC(O)C12
C     -0.14366075     1.51576017    -0.09584741
N      0.09086718     0.08764572     0.08562642
C      1.35860451    -0.55496805    -0.13898142
C      2.55721769     0.29377310     0.32215057
C      1.94319839     0.28343609     1.76647966
O      1.63630399     1.49604560     2.41940582
C      0.72925304    -0.49347428     1.24200838
H      0.65547090     2.17055425     0.26582765
H     -0.30901123     1.70290013    -1.16200099
H     -1.05915602     1.78168219     0.44106102
H      1.40574208    -1.39221453    -0.82701005
H      3.51163996    -0.23472796     0.26814353
H      2.66456758     1.27276455    -0.15292113
H      2.54225097    -0.36988891     2.41621656
H      2.45749424     1.88316844     2.73932678
H      0.18965164    -1.24932347     1.80327645
      15
Molecule       3410 -1430.25032973   OC1C2CC(O)C12
O     -0.22823122     1.47025808     0.07852313
C     -0.12100171     0.06345149     0.07412865
C     -0.46725639    -0.78061575     1.26207094
C     -1.57336227    -0.11009101     2.08117436
C     -2.49355936    -0.11655378     0.80775008
O     -3.05221497     1.08245022     0.34793079
C     -1.36045600    -0.75866932    -0.00934488
H      0.43837426     1.82489201     0.67659540
H      0.70885742    -0.30723056    -0.52662921
H      0.19032513    -1.56666225     1.61366490
H     -1.96233245    -0.73529579     2.88730403
H     -1.33863162     0.88050190     2.48139356
H     -3.32457822    -0.81332627     0.94225012
H     -2.30636367     1.66653874     0.15811444
H     -1.49143471    -1.50597106    -0.78345960
      13
Molecule       3411 -1388.71736050   O=C1C=CC2CC12
O      0.03623684    -0.01215109    -0.07104770
C     -0.00124185     1.19449851    -0.00859353
C     -1.21515272     2.05818035     0.07989697
C     -0.86574305     3.35133102     0.02449815
C      0.61688484     3.53088131    -0.04088290
C      1.35479745     3.03115710     1.18467856
C      1.18664605     2.13722229    -0.03406484
H     -2.21148733     1.65065738     0.18821023
H     -1.54801867     4.19273060     0.07324585
H      1.04653276     4.33419212    -0.62702568
H      2.35425429     3.41245144     1.36749526
H      0.77438191     2.81682271     2.07559666
H      2.06754238     1.84877701    -0.59216608
      12
Molecule       3412 -1267.73918247   O=C1C=CC2CN12
O      0.03861463    -0.01505153     0.08795148
C     -0.03200229     1.18166906     0.00587257
C     -1.24320024     2.04571730     0.00689377
C     -0.87020919     3.33137350     0.03389972
C      0.61371381     3.42346722     0.00226815
C      1.37200527     2.82224062     1.14495858
N      1.12770998     2.05535645    -0.09105185
H     -2.24363456     1.63944845     0.06110133
H     -1.51980660     4.19755277     0.05723331
H      1.09381879     4.17434027    -0.61869207
H      2.40695646     3.10609455     1.31311242
H      0.80977081     2.54530881     2.03322278
      12
Molecule       3413 -1258.96848262   O=C1C=CC2NC12
O      0.03740879    -0.00748078    -0.05892058
C     -0.00536711     1.19747118    -0.00367243
C     -1.21781348     2.06459753     0.08169125
C     -0.87344698     3.35750031     0.01264038
C      0.61499935     3.51785445    -0.06184874
N      1.27208994     2.99836992     1.16989201
C      1.18001602     2.15235593    -0.05679474
H     -2.21279659     1.65632072     0.20052337
H     -1.55307906     4.20032339     0.05796859
H      1.06835178     4.34239750    -0.59922158
H      2.22320435     3.36662466     1.21507027
H      2.08340313     1.86286489    -0.57920705
      11
Molecule       3414 -1193.56630821   O=C1C=CC2OC12
O      0.03742451    -0.00561259    -0.05597924
C     -0.00739949     1.19757058     0.00245703
C     -1.22301065     2.06481600     0.08364896
C     -0.87964148     3.35716502     0.00822313
C      0.61569955     3.50766759    -0.05566173
O      1.26682056     2.99178163     1.12186513
C      1.18328178     2.15743330    -0.04718685
H     -2.21730299     1.65413420     0.20097074
H     -1.55647587     4.20240642     0.03601036
H      1.09276017     4.36063103    -0.52625656
H      2.12031469     1.86165504    -0.50713212
      14
Molecule       3415 -1397.26592200   N=C1OCC2CC12
N     -0.09389429     1.23977386     0.25665897
C     -0.04319395     0.00480842    -0.00155217
O      1.11552364    -0.69382256    -0.24556480
C      0.83016608    -1.96799587    -0.84984132
C     -0.64632573    -2.22763889    -0.61351176
C     -1.10184003    -2.14587168     0.81085301
C     -1.20044973    -0.92265359    -0.08331555
H      0.84037809     1.65017441     0.21413043
H      1.05816944    -1.91284513    -1.92146370
H      1.48999291    -2.70974589    -0.38837044
H     -1.18902049    -2.83271655    -1.32871622
H     -2.03781445    -2.62908381     1.06570928
H     -0.35842832    -2.14649871     1.60184264
H     -2.16686268    -0.51702659    -0.34610418
      13
Molecule       3416 -1270.34899435   N=C1OCC2CN12
N     -0.09612017     1.23342139     0.30663813
C     -0.03157136     0.02464327    -0.03525998
O      1.13002275    -0.65472120    -0.32702182
C      0.83132957    -1.95219255    -0.85110078
C     -0.65254625    -2.13076326    -0.58722143
C     -1.12225320    -1.94565717     0.80196194
N     -1.17383668    -0.81738802    -0.16613454
H      0.83752232     1.64304164     0.32215202
H      1.04710768    -1.97112253    -1.92569655
H      1.46862258    -2.68669860    -0.34916432
H     -1.24691309    -2.68097202    -1.30864286
H     -2.09775161    -2.31329129     1.10097986
H     -0.38125623    -1.89086265     1.59521198
      13
Molecule       3417 -1270.13438611   N=C1OCC2NC12
N     -0.10144430     1.24240067     0.27362527
C     -0.03846041     0.01311295    -0.00428018
O      1.11166896    -0.67859896    -0.27721363
C      0.82918718    -1.98050410    -0.82458383
C     -0.65892417    -2.19486560    -0.63614755
N     -1.03513306    -2.09673593     0.78094589
C     -1.19641551    -0.91622243    -0.11384133
H      0.82859223     1.66418041     0.24437332
H      1.10395019    -1.98666255    -1.88593754
H      1.43671815    -2.71304362    -0.28582661
H     -1.20978677    -2.83475209    -1.31562906
H     -1.95339470    -2.51578712     0.91382344
H     -2.17963389    -0.52119787    -0.32991428
      12
Molecule       3418 -1206.60156241   N=C1OCC2OC12
N     -0.10133461     1.24420068     0.26902287
C     -0.03356819     0.01705471    -0.01370602
O      1.11572028    -0.67827464    -0.28337021
C      0.82722802    -1.97752165    -0.83183281
C     -0.65948079    -2.18112399    -0.63523519
O     -1.03515745    -2.06381216     0.73277644
C     -1.19358182    -0.91447590    -0.12208344
H      0.82585929     1.67290347     0.24658032
H      1.09503856    -1.98862848    -1.89502418
H      1.43125460    -2.71673904    -0.29783303
H     -1.22281852    -2.87928353    -1.24651515
H     -2.19901946    -0.53844488    -0.26383359
      15
Molecule       3419 -1521.00200416   O=C1CCC2CC12
O      0.04852451     0.00881286     0.02435578
C      0.00857239     1.21240800    -0.04064291
C     -1.27196120     2.06218255    -0.13754896
C     -0.83994810     3.37673924    -0.81970699
C      0.66641521     3.48868182    -0.57460188
C      1.13632414     3.33122102     0.83223198
C      1.18362930     2.13323739    -0.11329221
H     -2.04126634     1.51158693    -0.68159199
H     -1.65891472     2.22683527     0.87500896
H     -1.02554302     3.31603958    -1.89716264
H     -1.38432278     4.24994062    -0.44614158
H      1.25728255     4.09226099    -1.25389648
H      2.09966238     3.75262046     1.09609787
H      0.41636380     3.32934982     1.64446470
H      2.14494877     1.72277031    -0.39372241
      14
Molecule       3420 -1397.85013332   O=C1CCC2CN12
O      0.03726227     0.01876582    -0.17802096
C      0.00471487     1.21201541    -0.08488243
C     -1.25788025     2.07399699     0.09328577
C     -0.78796792     3.53412260    -0.00741123
C      0.73640757     3.44126351     0.04307184
C      1.38158551     2.74357796     1.17320507
N      1.18048660     2.04181529    -0.12739597
H     -1.99850937     1.79749895    -0.66000570
H     -1.69690900     1.82483394     1.06459045
H     -1.08770756     3.97429851    -0.96249820
H     -1.19002071     4.17341443     0.78358598
H      1.31162326     4.17286095    -0.51580620
H      2.42206176     2.92911120     1.41896884
H      0.76611027     2.43236060     2.01445757
      14
Molecule       3421 -1394.93535183   O=C1CCC2NC12
O      0.04454741    -0.00469025    -0.03416934
C     -0.00003166     1.19880043    -0.05954407
C     -1.26510174     2.06827476    -0.11434578
C     -0.83339935     3.37150988    -0.82489055
C      0.67216936     3.45293386    -0.59739720
N      1.03038537     3.27421398     0.81211766
C      1.17918890     2.12740641    -0.13862035
H     -2.07305320     1.53198414    -0.61423300
H     -1.58027447     2.26529642     0.91539346
H     -1.03174911     3.30592382    -1.90014378
H     -1.35056487     4.25633013    -0.44293488
H      1.28268448     4.09643115    -1.22264747
H      1.95946483     3.65558682     0.97744020
H      2.16386359     1.73805943    -0.36646971
      13
Molecule       3422 -1331.64788434   O=C1CCC2OC12
O      0.03888052    -0.00449639     0.00825941
C     -0.01004667     1.19699851    -0.04177848
C     -1.27495452     2.06539639    -0.11444305
C     -0.83710753     3.37211095    -0.81636308
C      0.66546969     3.43677772    -0.58897598
O      1.02478389     3.24356692     0.77476556
C      1.17325460     2.12914175    -0.12949233
H     -2.06834688     1.52671317    -0.63472379
H     -1.61920920     2.25555020     0.90705524
H     -1.03806525     3.32510583    -1.89223484
H     -1.34134860     4.26018295    -0.42507722
H      1.29299587     4.12591380    -1.14825810
H      2.17956503     1.75591564    -0.28764138
      14
Molecule       3423 -1391.48342224   O=C1CCN2CC12
O      0.06319496     0.03303817     0.12299394
C      0.00109267     1.22782348    -0.01088402
C     -1.27831818     2.06794965    -0.17381498
C     -0.78394252     3.37956786    -0.81153514
N      0.68848520     3.48570747    -0.60513170
C      1.07696761     3.36496148     0.78906652
C      1.15935242     2.17314592    -0.11603875
H     -1.99554581     1.52705304    -0.79343818
H     -1.74516417     2.20399472     0.80781912
H     -0.95142471     3.36818140    -1.89228278
H     -1.26676638     4.27399343    -0.40887761
H      2.00006449     3.86912558     1.05866640
H      0.31056676     3.37648124     1.56151510
H      2.11674610     1.79599265    -0.45718946
      13
Molecule       3424 -1326.01473183   O=C1COC2CC12
O      0.01529764     0.04321548     0.17258888
C      0.00140316     1.23723601     0.01792812
C     -1.26291645     2.09685736    -0.16170098
O     -0.84871662     3.37474332    -0.62266121
C      0.55062657     3.48712764    -0.50796543
C      1.13845644     3.36708211     0.85363405
C      1.16195175     2.16548981    -0.10724124
H     -1.92947907     1.63730836    -0.89872389
H     -1.80837278     2.16845045     0.79002819
H      0.97803354     4.13866718    -1.26047986
H      2.10207231     3.82795135     1.03875089
H      0.47495212     3.33710701     1.71123840
H      2.10841189     1.78067151    -0.46207916
      14
Molecule       3425 -1413.25235323   O=C1NCC2CC12
O      0.00189449    -0.01700326    -0.11581405
C      0.02415768     1.18886172    -0.00381814
N     -1.07058255     1.99945127     0.19873081
C     -0.83037403     3.42359925     0.03647182
C      0.69407367     3.51608886     0.01198600
C      1.42517837     2.94881382     1.19108815
C      1.22457566     2.09902959    -0.04879890
H     -1.99312800     1.59692884     0.22965376
H     -1.25621057     3.80158467    -0.90353832
H     -1.26888459     4.00262245     0.85909455
H      1.14595619     4.31748588    -0.55856157
H      2.43103259     3.31092833     1.37210971
H      0.86789044     2.69202548     2.08657300
H      2.07383204     1.78695185    -0.64095393
      13
Molecule       3426 -1288.56935929   O=C1NCC2CN12
O      0.01353738    -0.03464534    -0.02220579
C      0.00628553     1.16803864    -0.00809939
N     -1.09398407     1.98357172     0.10757460
C     -0.81551737     3.40056052     0.01627960
C      0.71158716     3.39756825     0.02257884
C      1.41595956     2.74887414     1.15011579
N      1.18473912     2.00510093    -0.11324739
H     -2.01855911     1.58821824     0.13926013
H     -1.19310805     3.83812528    -0.91735200
H     -1.24669140     3.96524534     0.85233236
H      1.22338244     4.13746370    -0.58302176
H      2.45661787     2.98582016     1.34630285
H      0.83739309     2.44999181     2.02064973
      13
Molecule       3427 -1285.97962771   O=C1NCC2NC12
O      0.01416396    -0.03077583    -0.06310566
C      0.01760398     1.17872152    -0.00826237
N     -1.07933386     1.99383233     0.11408918
C     -0.82646720     3.42490663     0.05326382
C      0.69446518     3.49450991    -0.02260774
N      1.33695946     2.91479396     1.16692459
C      1.21179297     2.10665029    -0.07760782
H     -1.98977162     1.59950086     0.28523521
H     -1.28276249     3.87716636    -0.83734906
H     -1.20605473     3.94490207     0.94082745
H      1.16497852     4.31728669    -0.54768245
H      2.29393482     3.25812101     1.22561977
H      2.09527910     1.79393181    -0.61897559
      12
Molecule       3428 -1222.28176902   O=C1NCC2OC12
O      0.01435996    -0.03253520    -0.06150752
C      0.01017671     1.17636005    -0.01488865
N     -1.08860900     1.99148886     0.09334105
C     -0.83037192     3.42152555     0.03875114
C      0.68966138     3.48395993    -0.01829932
O      1.31223226     2.90687862     1.12449064
C      1.20634282     2.11109165    -0.07183903
H     -1.99690016     1.59966237     0.28232239
H     -1.26938139     3.88164393    -0.85627587
H     -1.21671148     3.94480127     0.92163449
H      1.19028476     4.33733126    -0.46440641
H      2.13403175     1.79520284    -0.53481126
      13
Molecule       3429 -1346.53680151   O=C1OCC2CC12
O      0.01778066     0.02338699     0.20331962
C      0.03589574     1.20314071     0.00741936
O     -1.11392474     1.93146791    -0.16059186
C     -0.83690806     3.25322483    -0.65060837
C      0.65810164     3.47153313    -0.48222282
C      1.18913021     3.27280188     0.90177542
C      1.21198296     2.12212927    -0.09096627
H     -1.13399780     3.30296267    -1.70435047
H     -1.44827201     3.95855059    -0.07909217
H      1.17129524     4.12345735    -1.17760087
H      2.15053620     3.71314380     1.13890399
H      0.49327840     3.22408280     1.73360471
H      2.15192200     1.71158425    -0.43181706
      12
Molecule       3430 -1221.11460141   O=C1OCC2CN12
O     -0.00866522    -0.00474184     0.02759620
C      0.01406749     1.18486534     0.03129967
O     -1.11386263     1.95033360     0.16632851
C     -0.80863905     3.34278515     0.05166220
C      0.71001750     3.39725399     0.03055613
C      1.43595048     2.76587024     1.15159987
N      1.18127351     2.00901931    -0.10677779
H     -1.23257467     3.72611426    -0.88244555
H     -1.26507547     3.87326199     0.89265979
H      1.19523406     4.13750302    -0.59603282
H      2.48192904     2.99579327     1.32216594
H      0.87447778     2.47252508     2.03494036
      12
Molecule       3431 -1218.48596424   O=C1OCC2NC12
O      0.02254593     0.01474452     0.20597855
C      0.03109605     1.19252419     0.00133255
O     -1.10986357     1.91850853    -0.18613122
C     -0.83451550     3.25972866    -0.62803716
C      0.66689790     3.44006680    -0.50935309
N      1.11729552     3.22614489     0.87184730
C      1.20881960     2.11910031    -0.12181171
H     -1.17361821     3.36041917    -1.66472784
H     -1.39352368     3.95006228     0.00923272
H      1.19138752     4.12503687    -1.16508082
H      2.04969925     3.61912947     0.98657373
H      2.16949708     1.72029549    -0.41878466
      11
Molecule       3432 -1154.13424069   O=C1OCC2OC12
O      0.01942547     0.01287876     0.20621208
C      0.02513429     1.18898426    -0.00279412
O     -1.11445119     1.91811898    -0.18673537
C     -0.83451058     3.25491750    -0.63693100
C      0.66485433     3.42597870    -0.51236379
O      1.11291422     3.20119191     0.82038779
C      1.20661702     2.12053537    -0.12545610
H     -1.16769993     3.35517869    -1.67566515
H     -1.39090845     3.95428604    -0.00682154
H      1.20714268     4.16066649    -1.09879122
H      2.19494548     1.73700627    -0.34822033
      17
Molecule       3433 -1689.67466690   CC1=CCC2CC12
C     -0.01645106     1.49176574     0.06331509
C     -0.01027671    -0.00355041     0.00521909
C      0.01708573    -0.77626406    -1.08701844
C     -0.01300544    -2.25465540    -0.76136237
C      0.05471035    -2.28285812     0.76592771
C      1.25927092    -1.67644449     1.43676305
C      0.00665644    -0.84216619     1.24643537
H      0.85931947     1.87295208     0.60376255
H     -0.02146282     1.93450673    -0.93641539
H     -0.89815946     1.86248584     0.60187750
H      0.07487023    -0.40509966    -2.10492734
H     -0.93502154    -2.72669341    -1.12866043
H      0.81688264    -2.80301337    -1.22691137
H     -0.47773818    -3.06199933     1.29843170
H      1.48680739    -2.02111268     2.44052953
H      2.12797897    -1.42649289     0.83517138
H     -0.55737182    -0.53095942     2.12001168
      16
Molecule       3434 -1563.80317002   CC1=CCC2NC12
C     -0.02064589     1.49921988     0.06535873
C     -0.02434019     0.00537425     0.00183359
C      0.00652108    -0.77333031    -1.08542910
C     -0.00327559    -2.25262523    -0.75707453
C      0.02532769    -2.26273350     0.76808528
N      1.24300245    -1.65345417     1.34710842
C     -0.01124288    -0.85080053     1.23201610
H      0.87571065     1.87012165     0.57839448
H     -0.05037418     1.94444041    -0.93283542
H     -0.88309121     1.87675065     0.62978458
H      0.06935215    -0.40659591    -2.10471540
H     -0.90271123    -2.75158444    -1.14268513
H      0.86084655    -2.77771688    -1.18207615
H     -0.46443424    -3.06080266     1.31557809
H      1.32784534    -1.97990673     2.30906612
H     -0.51152546    -0.53486490     2.14243874
      15
Molecule       3435 -1501.64019949   CC1=CCC2OC12
C     -0.02600569     1.50236840     0.06473233
C     -0.02084062     0.00871677    -0.00273494
C      0.00373559    -0.77232939    -1.08931734
C     -0.00758943    -2.25058765    -0.75638025
C      0.03011618    -2.25571244     0.76764933
O      1.20044876    -1.65958659     1.33041814
C      0.00093011    -0.85651692     1.22334948
H      0.86829040     1.87946067     0.57636573
H     -0.06148483     1.94866086    -0.93265935
H     -0.88995896     1.87226759     0.63143997
H      0.06510707    -0.40881278    -2.10983607
H     -0.91130525    -2.75013017    -1.12985926
H      0.85032044    -2.78388326    -1.18402871
H     -0.39219175    -3.08034918     1.33570733
H     -0.41793171    -0.52906617     2.17126211
      13
Molecule       3436 -1272.98704415   NC1=NCC2OC12
N      0.02200067     1.33018578     0.12976237
C     -0.00957286    -0.03748320     0.01155854
N     -1.08438006    -0.72827882    -0.09125409
C     -0.73643894    -2.15461538    -0.02776761
C      0.78444487    -2.23479926     0.01406596
O      1.40920066    -1.63763680    -1.12754662
C      1.25936175    -0.84514530     0.06467100
H      0.82016246     1.79828415    -0.27175676
H     -0.85991346     1.78316519    -0.06639267
H     -1.17481775    -2.61051164     0.86980052
H     -1.14812822    -2.68391031    -0.89500955
H      1.31971381    -3.06702893     0.46269823
H      2.17478447    -0.50021521     0.53680442
      17
Molecule       3437 -1685.26327533   CC1C=CC2CC12
C     -0.15463389     1.58510755     0.01862976
C      0.03417283     0.06063052     0.00652284
C      0.83807323    -0.46116856    -1.17274143
C      1.81688887    -1.28869325    -0.80023852
C      1.89538672    -1.41587900     0.68481918
C      2.24295807    -0.12918195     1.41026219
C      0.79657057    -0.50771625     1.21062752
H      0.80801149     2.10385432     0.06053966
H     -0.67862422     1.92284586    -0.88199838
H     -0.74527002     1.89913003     0.88534147
H     -0.96914293    -0.39200869    -0.01879535
H      0.62463203    -0.15867708    -2.19263584
H      2.50807112    -1.78798748    -1.47036190
H      2.14205138    -2.36616248     1.14553392
H      2.63001270    -0.21052796     2.42099820
H      2.67369404     0.67633905     0.82475167
H      0.22912287    -0.78111948     2.09270103
      16
Molecule       3438 -1559.78397187   CC1C=CC2NC12
C     -0.08464172     1.57322701     0.04411409
C      0.02384637     0.04179776     0.00564515
C      0.81753070    -0.48930620    -1.17857023
C      1.81204151    -1.30180845    -0.81581199
C      1.88036599    -1.41002085     0.67187869
N      2.17876295    -0.09636126     1.31780005
C      0.77884417    -0.55977479     1.19517522
H      0.90949916     2.01537524     0.14515576
H     -0.54790466     1.95869786    -0.86999124
H     -0.69638314     1.90064077     0.89138364
H     -0.99324934    -0.37719486    -0.01853954
H      0.59307590    -0.18832533    -2.19668757
H      2.50960436    -1.79206480    -1.48425311
H      2.21282649    -2.31802228     1.16368699
H      2.48376871    -0.26834984     2.27478860
H      0.23706295    -0.81293922     2.10049440
      15
Molecule       3439 -1497.72328539   CC1C=CC2OC12
C     -0.07213363     1.56785776     0.04989282
C      0.02102926     0.03500297     0.00406419
C      0.81035952    -0.49605727    -1.18285924
C      1.81127635    -1.30231663    -0.82113220
C      1.87524844    -1.39866602     0.66903044
O      2.13408307    -0.12415731     1.30878180
C      0.77967533    -0.56656675     1.19002457
H      0.92728378     1.99898769     0.14830782
H     -0.53356025     1.96139086    -0.86111925
H     -0.67604908     1.89724018     0.90132423
H     -0.99731743    -0.37985088    -0.01286471
H      0.58316874    -0.19308512    -2.19980144
H      2.50965104    -1.79597478    -1.48536033
H      2.28492606    -2.26191960     1.18460389
H      0.27005994    -0.76316214     2.13004662
      15
Molecule       3440 -1498.28365134   OC1C=CC2CC12
O      0.15394107     1.40228280    -0.21950241
C      0.03436138    -0.00269254    -0.03511893
C      0.66490075    -0.51617709     1.25202376
C     -0.16612793    -1.29630235     1.94455926
C     -1.50499823    -1.39789474     1.28440953
C     -2.26016822    -0.08459544     1.21010435
C     -1.40204528    -0.53307566     0.04859447
H     -0.34603704     1.82592770     0.48714472
H      0.54141965    -0.42585805    -0.91141514
H      1.66747506    -0.22526350     1.54345247
H      0.05549328    -1.77358519     2.89301894
H     -2.05928085    -2.32921354     1.29930841
H     -3.33421870    -0.12105535     1.06042401
H     -1.92400027     0.72200429     1.85541373
H     -1.90755235    -0.80244430    -0.87032904
      14
Molecule       3441 -1374.05120920   OC1C=CC2NC12
O      0.05764248     1.39737813    -0.08936910
C      0.05028232    -0.01956392    -0.04795932
C      0.69888758    -0.57223682     1.21776307
C     -0.14428568    -1.30482284     1.94625935
C     -1.48618131    -1.36740084     1.28624773
N     -2.11534105    -0.01394548     1.16314932
C     -1.36831260    -0.60172244     0.02657391
H     -0.57087368     1.66605149     0.59613689
H      0.57220848    -0.34719881    -0.95425380
H      1.71110330    -0.29960507     1.49330351
H      0.06809216    -1.76174595     2.90553661
H     -2.13517047    -2.22978451     1.39030119
H     -3.11267445    -0.12426269     0.98767593
H     -1.90460026    -0.86375983    -0.87793777
      13
Molecule       3442 -1310.31820998   OC1C=CC2OC12
O      0.07603508     1.39421886    -0.10276033
C      0.05357949    -0.02170891    -0.04902678
C      0.70113057    -0.57320923     1.21794860
C     -0.14567637    -1.30249678     1.94635519
C     -1.48655067    -1.34791469     1.27961578
O     -2.09189616    -0.03200754     1.14357101
C     -1.37119398    -0.58648516     0.03402168
H     -0.51910106     1.68665833     0.60062530
H      0.56618618    -0.36529970    -0.95459806
H      1.71398254    -0.30186304     1.49244156
H      0.06105629    -1.76817745     2.90220785
H     -2.19074232    -2.15973373     1.42928482
H     -1.95569754    -0.77885093    -0.86056744
      19
Molecule       3443 -1819.88476425   CC1CCC2CC12
C     -0.03100805     1.56790529     0.00501091
C      0.04645796     0.03992276     0.01993510
C      0.79495760    -0.56212545    -1.19574239
C      1.31292287    -1.93989999    -0.72462293
C      1.53512109    -1.77694049     0.77399922
C      2.27252585    -0.54433900     1.23832635
C      0.76135873    -0.55994383     1.22838917
H      0.97112475     2.01005964     0.03288185
H     -0.53333862     1.93145449    -0.89819489
H     -0.58594841     1.94795147     0.86939374
H     -0.97874432    -0.35732461     0.02383786
H      0.15706914    -0.63251654    -2.08123882
H      1.63488187     0.08651095    -1.46940389
H      0.55136170    -2.71152944    -0.89215515
H      2.21189123    -2.25431081    -1.26668019
H      1.59111787    -2.66863727     1.38909223
H      2.75830769    -0.59466597     2.20677955
H      2.80935117     0.05984858     0.51365335
H      0.24738497    -0.54652859     2.18409568
      17
Molecule       3444 -1635.45471123   CC1CCC2OC12
C      0.02098260     1.55925287     0.03426837
C      0.03133460     0.02964561     0.01314167
C      0.78602150    -0.57737672    -1.20076629
C      1.32812628    -1.94863555    -0.73074332
C      1.50385052    -1.77024091     0.76449799
O      2.16407647    -0.54592945     1.12397025
C      0.73050545    -0.60498367     1.20468347
H      1.04353506     1.94407797     0.10319160
H     -0.43429167     1.96434029    -0.87538305
H     -0.54406435     1.94477683     0.88964515
H     -1.00541109    -0.33721671     0.01901133
H      0.14770828    -0.65839939    -2.08417357
H      1.62293079     0.07563968    -1.46165413
H      0.60031199    -2.75116852    -0.90500816
H      2.25516933    -2.23244381    -1.23867513
H      1.71589526    -2.61785416     1.41182706
H      0.31871850    -0.51101498     2.20749892
      17
Molecule       3445 -1627.21613941   CC1COC2CC12
C     -0.01041014     1.56156262    -0.00995858
C      0.03363133     0.03409504     0.04366784
C      0.79783888    -0.59568234    -1.14789099
O      1.35213581    -1.82822309    -0.69460907
C      1.53193733    -1.73242063     0.69572650
C      2.27068238    -0.54080982     1.24946350
C      0.74848737    -0.57733393     1.24337470
H      0.99882749     1.98503105     0.03094484
H     -0.48534505     1.91273844    -0.93280067
H     -0.57861255     1.97104582     0.83101176
H     -0.99397158    -0.35149441     0.04730109
H      0.15848234    -0.81052919    -2.00888296
H      1.59627073     0.08278477    -1.48555730
H      1.60306148    -2.70698299     1.16368425
H      2.76178317    -0.66252860     2.20895408
H      2.79365087     0.11889648     0.56512969
H      0.22050471    -0.63705090     2.18815588
      17
Molecule       3446 -1632.95094845   CC1OCC2CC12
C      0.03938500     1.55206519    -0.03519691
C      0.04951496     0.03376563     0.05076128
O      0.74951419    -0.47939605    -1.08773925
C      1.22316696    -1.78562633    -0.77712031
C      1.52104511    -1.76762877     0.71224989
C      2.27047965    -0.55933315     1.21207373
C      0.76247342    -0.57884746     1.24961345
H      1.05665633     1.94977270     0.01810587
H     -0.41064765     1.87677661    -0.97755261
H     -0.54396367     1.97550687     0.78840223
H     -0.99108884    -0.33673397     0.04387058
H      0.46080336    -2.55039631    -1.00060128
H      2.09519861    -1.97448950    -1.41270812
H      1.57806822    -2.70691037     1.24946855
H      2.79146979    -0.65116155     2.15840639
H      2.76288377     0.07561135     0.48215906
H      0.24536634    -0.61108552     2.20142219
      16
Molecule       3447 -1507.26080181   CC1OCC2NC12
C      0.14137234     1.55998195    -0.01885189
C      0.05079467     0.04287663     0.03634765
O      0.71509141    -0.48919655    -1.11506957
C      1.29709813    -1.75057758    -0.81146096
C      1.52622875    -1.74636954     0.68549027
N      2.21034182    -0.51821021     1.14309478
C      0.73736323    -0.61741310     1.22083272
H      1.18619954     1.86893774     0.06102498
H     -0.26545962     1.92915499    -0.96407962
H     -0.42960832     2.00953030     0.80019256
H     -1.00736130    -0.27273900     0.03982542
H      0.62460764    -2.58265136    -1.07846638
H      2.21669485    -1.84115556    -1.39915280
H      1.66098628    -2.67913554     1.22256378
H      2.60063199    -0.68326563     2.06803333
H      0.24223516    -0.65011909     2.18552204
      15
Molecule       3448 -1445.01876508   CC1OCC2OC12
C      0.15114292     1.55072807    -0.01490393
C      0.04202808     0.03457858     0.03551161
O      0.69399880    -0.50506553    -1.11938147
C      1.29490331    -1.75609262    -0.81212948
C      1.52113468    -1.74151112     0.68366892
O      2.16157977    -0.54353946     1.13872277
C      0.73363666    -0.62916705     1.21348229
H      1.20052568     1.84727892     0.05437025
H     -0.25971344     1.92741735    -0.95514270
H     -0.40436296     2.00528098     0.81153473
H     -1.01910629    -0.27083891     0.05088501
H      0.63822716    -2.60277972    -1.07337841
H      2.21788595    -1.83849503    -1.39564283
H      1.74237357    -2.65151231     1.23432658
H      0.29584818    -0.60956801     2.20782975
      17
Molecule       3449 -1633.46989878   OC1CCC2CC12
O      0.42744070     0.97426622    -0.75678672
C      0.02316749    -0.13318176     0.03216921
C      0.44558484    -0.03943851     1.52065096
C     -0.55445091    -0.92852816     2.28830566
C     -1.83412568    -0.87766080     1.45677617
C     -2.30450458     0.47838159     0.99655138
C     -1.47641889    -0.39003609     0.07267541
H     -0.10853379     1.72799354    -0.48592913
H      0.51282758    -0.99509498    -0.43652023
H      1.48660716    -0.33381417     1.67104840
H      0.36748937     1.00526319     1.84259028
H     -0.19335517    -1.96300425     2.32801174
H     -0.70030839    -0.60087026     3.32360562
H     -2.57715555    -1.65427782     1.60120748
H     -3.35583467     0.58262140     0.75226990
H     -1.87190343     1.37000564     1.44143866
H     -1.95036906    -0.79157949    -0.81584367
      16
Molecule       3450 -1510.97252031   OC1CCC2NC12
O      0.03601730     1.37076581    -0.13504486
C      0.03010411    -0.04400655    -0.09531825
C      0.75381980    -0.63646718     1.14812376
C      0.02218742    -1.95160577     1.49653000
C     -1.38202669    -1.74589525     0.95329800
N     -1.96132073    -0.42855523     1.31228497
C     -1.36632079    -0.64286704    -0.03116142
H     -0.51375131     1.65550986     0.60586114
H      0.52118086    -0.36425116    -1.02122671
H      1.82241279    -0.77728701     0.97124599
H      0.65082785     0.07937230     1.96764427
H      0.47599532    -2.80680996     0.98156169
H      0.03690041    -2.16943219     2.56925355
H     -2.05483126    -2.59144026     0.84934998
H     -2.97390405    -0.48246864     1.23752175
H     -2.00998881    -0.61935212    -0.90416325
      15
Molecule       3451 -1448.44120173   OC1CCC2OC12
O      0.06531464     1.37956457    -0.12710051
C      0.03529468    -0.03394812    -0.07279476
C      0.75769872    -0.63630809     1.16497660
C      0.02105907    -1.95267265     1.49963513
C     -1.37976027    -1.72810462     0.96020476
O     -1.93668516    -0.45276376     1.31915540
C     -1.36575101    -0.61656260     0.00657686
H     -0.44785892     1.69533766     0.62640221
H      0.50884431    -0.36999330    -1.00305720
H      1.82544116    -0.77780673     0.98660915
H      0.65666818     0.07103971     1.99244642
H      0.46545942    -2.80780500     0.97596887
H      0.03033256    -2.18530445     2.56902530
H     -2.09726328    -2.54252916     0.89987686
H     -2.06092737    -0.51886432    -0.82305172
      16
Molecule       3452 -1504.18035782   OC1CCN2CC12
O      0.21446586     1.17392683    -0.63610664
C      0.00246295    -0.05887223     0.03523332
C      0.40859993    -0.05148598     1.52912884
C     -0.62616577    -0.97971822     2.19806169
N     -1.85052673    -0.97859754     1.36692991
C     -2.32380727     0.36953194     1.02429708
C     -1.48016934    -0.38882593     0.06689330
H      1.16336611     1.30127958    -0.73256424
H      0.52650237    -0.87042465    -0.49342847
H      1.43663313    -0.38637597     1.69114434
H      0.33703866     0.97557461     1.89885068
H     -0.26099255    -2.01218199     2.22784792
H     -0.86707334    -0.68752924     3.22510154
H     -3.39382355     0.43942747     0.85409317
H     -1.89076197     1.23040394     1.52641732
H     -1.92345013    -0.83380181    -0.81870914
      15
Molecule       3453 -1440.00057186   OC1COC2CC12
O      0.37282981     1.17625196    -0.53460322
C      0.00806170    -0.08847377    -0.01442126
C      0.43742876    -0.28161063     1.46764879
O     -0.51709358    -1.13711716     2.08499286
C     -1.71603536    -1.04579660     1.35612711
C     -2.29494137     0.31747732     1.09223180
C     -1.47767474    -0.40383321     0.02337727
H     -0.22170328     1.82982666    -0.14946558
H      0.51422880    -0.81548730    -0.65744397
H      1.42455841    -0.73788226     1.57683829
H      0.46626842     0.70406570     1.95667141
H     -2.35647233    -1.90497153     1.51463921
H     -3.36444011     0.38554533     0.92710012
H     -1.87149220     1.17304076     1.60983258
H     -1.96702702    -0.73812092    -0.88305241
      13
Molecule       3454 -1368.64019504   O=C1C2CC1C=C2
O     -0.00000852     0.01495654    -0.11922087
C     -0.01488485     1.19624882    -0.04298257
C     -1.08126693     2.36695803     0.08791107
C     -0.02376935     2.98732414     1.05533958
C      1.02276215     2.39535033     0.05865270
C      0.61665109     3.07709182    -1.23599119
C     -0.72984587     3.05882461    -1.21731876
H     -2.12149355     2.20549821     0.35895280
H     -0.03749507     4.07776505     1.12611436
H     -0.00366783     2.51643844     2.04324197
H      2.07409913     2.26210740     0.30060482
H      1.28633104     3.37559368    -2.02946451
H     -1.42912251     3.33877106    -1.99179784
      12
Molecule       3455 -1242.22088240   O=C1C2NC1C=C2
O     -0.00050212     0.01580164    -0.15904098
C     -0.01488817     1.18909545    -0.04125264
C     -1.05349879     2.39600422     0.09200921
N     -0.02414037     2.93067715     1.03397504
C      0.99370261     2.42387084     0.06449751
C      0.61840917     3.06155967    -1.26078443
C     -0.73144196     3.04314431    -1.24266403
H     -2.07904201     2.29199562     0.43762639
H     -0.03797800     3.95437292     1.04107673
H      2.03061181     2.34793385     0.38239727
H      1.29144540     3.32005032    -2.06558153
H     -1.43263752     3.28289314    -2.02900950
      11
Molecule       3456 -1176.07573678   O=C1C2OC1C=C2
O      0.00147993    -0.02618698    -0.06024755
C     -0.01463456     1.15263400    -0.05799804
C     -1.03361544     2.38130014     0.06427388
O     -0.02533945     2.92944375     0.95727710
C      0.97323736     2.40878803     0.03733708
C      0.61654042     3.07366226    -1.27039863
C     -0.73048290     3.05516639    -1.25234040
H     -2.03766389     2.32723682     0.47570707
H      1.98906893     2.38239020     0.42165767
H      1.30022678     3.38383632    -2.04619089
H     -1.44297595     3.34617649    -2.00941101
      15
Molecule       3457 -1510.03313864   O=C1C2CC1CC2
O      0.00241711    -0.00413143     0.04701849
C     -0.01457521     1.18852322    -0.01788452
C     -1.08310607     2.29874161     0.04713801
C     -0.02586679     3.00794929     0.95995696
C      1.02495457     2.32721762     0.01849673
C      0.72953191     3.02241542    -1.32964224
C     -0.84329498     3.00116961    -1.30827276
H     -2.10667467     2.10846192     0.36244827
H     -0.04068927     4.10081084     0.95554657
H     -0.00680226     2.62356820     1.98099611
H      2.06147586     2.16476629     0.30581682
H      1.13082669     4.03901602    -1.35427859
H      1.14601337     2.47510412    -2.17906086
H     -1.26776301     2.44249865    -2.14626565
H     -1.27241899     4.00655288    -1.32162657
      13
Molecule       3458 -1314.04687124   O=C1C2CC1OC2
O     -0.00696377    -0.00850890     0.03584466
C     -0.00996140     1.18137635    -0.02372555
C     -1.06564311     2.31831013     0.04247513
C     -0.02061442     2.98670924     1.00448634
C      1.00451859     2.35156174     0.02273028
O      0.73754272     3.02960391    -1.21299076
C     -0.71778079     3.03666577    -1.26971132
H     -2.11033160     2.15470907     0.29332193
H     -0.01709288     4.07796242     1.03698418
H     -0.00838465     2.55126223     2.00506005
H      2.07334692     2.26499387     0.19638200
H     -1.06054566     2.49962687    -2.16107237
H     -1.07783698     4.07082063    -1.31200469
      14
Molecule       3459 -1383.99974432   O=C1C2CCC1N2
O     -0.00065574    -0.01618650    -0.19379567
C     -0.01285005     1.15605106     0.04276860
C     -1.05693081     2.29533442     0.05125157
C     -0.80238537     2.99688516     1.39331335
C      0.76652959     3.01783823     1.37028034
C      1.00021185     2.32282956     0.02103853
N     -0.05055168     3.01558043    -0.83181455
H     -2.07604249     2.18082459    -0.31263246
H     -1.22758794     4.00237496     1.39802414
H     -1.21323091     2.43643699     2.23643665
H      1.16469057     4.03432305     1.36291948
H      1.21676142     2.46887530     2.20075357
H      2.01089572     2.23545224    -0.37265678
H     -0.05832278     2.58133419    -1.75577044
      13
Molecule       3460 -1318.03908648   O=C1C2CCC1O2
O      0.00126798    -0.03272193    -0.08006749
C     -0.01265846     1.14977557     0.04859095
C     -1.03598114     2.31072257     0.04074034
C     -0.80224188     2.98263495     1.40708573
C      0.76668150     3.00358748     1.38438507
C      0.97865658     2.33761835     0.01159323
O     -0.04954890     2.97574160    -0.81625950
H     -2.03624520     2.24902347    -0.38224594
H     -1.23251279     3.98574150     1.42944449
H     -1.21772946     2.40381219     2.23615350
H      1.17048603     4.01783225     1.39468116
H      1.22128021     2.43637991     2.20086140
H      1.96755843     2.30248043    -0.44017069
      17
Molecule       3461 -1664.47263160   CC1C2CC1C=C2
C     -0.17365697     1.54266138     0.00104350
C      0.02384471     0.03235802     0.02804416
C      1.17843334    -0.60279883    -0.84670051
C      2.15102383    -0.20471277     0.31576051
C      0.90455487    -0.60239034     1.17828675
C      0.78467420    -2.08534035     0.80604904
C      0.96413163    -2.08563615    -0.51905753
H      0.75374138     2.10751037     0.12611394
H     -0.62276143     1.85067296    -0.95010571
H     -0.85889049     1.85107848     0.79890776
H     -0.94280808    -0.46390196    -0.10258270
H      1.35179284    -0.31179427    -1.88329324
H      3.05127380    -0.81123995     0.43763011
H      2.40142669     0.85813258     0.34940160
H      0.79635994    -0.31095881     2.22357331
H      0.58728609    -2.90361031     1.48396265
H      0.95407784    -2.90421209    -1.22469668
      15
Molecule       3462 -1474.39436586   CC1C2OC1C=C2
C     -0.10550418     1.53472934    -0.00326645
C     -0.01461173     0.01821286     0.01156725
C      1.24510649    -0.61734729    -0.68070490
O      2.01753612    -0.24053851     0.50745083
C      0.78470898    -0.62655352     1.20130292
C      0.68913726    -2.12246853     0.86067813
C      1.00631451    -2.11610363    -0.43652988
H      0.86189361     1.98196041     0.23563659
H     -0.42341219     1.89528761    -0.98784017
H     -0.84292247     1.88690673     0.72655276
H     -0.97189868    -0.45452031    -0.22493355
H      1.66222261    -0.26738820    -1.62478655
H      0.71811177    -0.28626290     2.23450856
H      0.41696300    -2.92985193     1.52398771
H      1.07274977    -2.91669274    -1.15803539
      16
Molecule       3463 -1529.57943109   CN1C2CC1C=C2
C     -0.21686206     1.46932101    -0.00441494
N      0.02406542     0.03226150     0.04046342
C      1.19087690    -0.48660128    -0.79947131
C      2.17271249    -0.02724924     0.32766696
C      0.92866636    -0.46918859     1.16581001
C      0.88822354    -1.96870492     0.84694294
C      1.06476732    -1.98042887    -0.47630456
H      0.66251104     2.12600482     0.10710240
H     -0.69364838     1.71133060    -0.96067925
H     -0.92711400     1.72683179     0.78903670
H      1.26365998    -0.16098803    -1.83730262
H      3.10457024    -0.58298088     0.45692084
H      2.36464186     1.04764464     0.34375105
H      0.72758701    -0.12538908     2.18059282
H      0.72647312    -2.77486899     1.54694280
H      1.09030549    -2.79903040    -1.18008209
      15
Molecule       3464 -1480.35758834   OC1C2CC1C=C2
O      0.01205092     1.40261295    -0.08874702
C      0.02307122     0.00165765     0.00753469
C      0.02318786    -0.62174675     1.46967745
C     -1.47909603    -0.18495127     1.52307233
C     -1.42346206    -0.60758588     0.01597705
C     -1.05337918    -2.08557997     0.13869437
C     -0.10976867    -2.09290048     1.08899342
H      0.91769534     1.71713331    -0.00595299
H      0.73097236    -0.45357516    -0.69755886
H      0.75083353    -0.32947620     2.22736128
H     -2.14021905    -0.75726343     2.17762712
H     -1.60690579     0.89017303     1.65930019
H     -2.17260998    -0.30067977    -0.71277086
H     -1.45386411    -2.89847966    -0.45013668
H      0.47199757    -2.91514076     1.48138461
      14
Molecule       3465 -1358.81967185   OC1C2NC1C=C2
O      0.19921095     1.34318963    -0.15200046
C      0.07233504    -0.03101534    -0.05509432
C      0.05349334    -0.64928328     1.41115533
N     -1.34925274    -0.10522791     1.45980627
C     -1.40634703    -0.61096608     0.04310461
C     -1.09663218    -2.10030507     0.15374516
C     -0.11848692    -2.12598534     1.07046234
H     -0.41092094     1.70237467     0.50913441
H      0.73966325    -0.49730446    -0.78026114
H      0.75130074    -0.33880673     2.18860242
H     -1.95212588    -0.63917421     2.08817696
H     -2.21818039    -0.26086485    -0.59416346
H     -1.51909174    -2.89772327    -0.44062998
H      0.47934106    -2.95018963     1.43228868
      13
Molecule       3466 -1291.84809626   OC1C2OC1C=C2
O      0.19681493     1.34863997    -0.14910747
C      0.08853041    -0.03023624    -0.07311789
C      0.04954589    -0.64633388     1.38299556
O     -1.33991923    -0.16366091     1.45085936
C     -1.37888145    -0.60775128     0.04748051
C     -1.10007685    -2.09886550     0.15779596
C     -0.12205914    -2.12528450     1.07221616
H     -0.41469422     1.69770245     0.51506427
H      0.76275553    -0.47549153    -0.80711114
H      0.68853389    -0.30573916     2.19635676
H     -2.22292150    -0.22709214    -0.52572178
H     -1.56059472    -2.89321629    -0.41028061
H      0.45234927    -2.94759216     1.47177313
      19
Molecule       3467 -1811.30482728   CC1C2CC1CC2
C     -0.15733920     1.53648661     0.00247092
C      0.01372848     0.02255474     0.01792424
C      1.12766711    -0.59815607    -0.88947540
C      2.12807130    -0.27600129     0.25817386
C      0.89521704    -0.60361193     1.14948476
C      0.71186592    -2.11056099     0.88159484
C      0.88962913    -2.10638811    -0.67769431
H      0.78615688     2.07845568     0.11193040
H     -0.61590668     1.86305488    -0.93774388
H     -0.81665276     1.85825525     0.81653617
H     -0.97303793    -0.44448390    -0.09582598
H      1.29104657    -0.25421232    -1.91252692
H      3.01214308    -0.91417456     0.35725762
H      2.42995171     0.77053781     0.29538406
H      0.82392663    -0.26517830     2.18486091
H      1.46581851    -2.71922735     1.38946565
H     -0.27358663    -2.47123052     1.19104441
H     -0.00067113    -2.46482129    -1.20290815
H      1.73891217    -2.71281828    -1.00604285
      17
Molecule       3468 -1619.31391267   CC1C2CC1OC2
C     -0.16206877     1.54269508     0.04032038
C      0.02579536     0.03202553     0.02404725
C      0.80255069    -0.60589042    -1.18454623
C      2.12070531    -0.23546524    -0.43093598
C      1.23125755    -0.59712146     0.78136027
O      1.00943321    -2.00816831     0.61232801
C      0.69475799    -2.08610475    -0.80078626
H      0.75055568     2.09602479    -0.19600334
H     -0.92391346     1.84077430    -0.68842826
H     -0.50474277     1.87717351     1.02576781
H     -0.92382427    -0.45968791     0.26259239
H      0.61243182    -0.33246898    -2.22250707
H      3.00126838    -0.86062529    -0.59736745
H      2.38298301     0.81899020    -0.50111743
H      1.48373274    -0.38772211     1.82038112
H     -0.31009201    -2.50245348    -0.93942703
H      1.42119491    -2.72870697    -1.31251977
      17
Molecule       3469 -1623.61172502   CC1C2CCC1O2
C     -0.18858887     1.62979110    -0.01971458
C      0.02479432     0.12583203     0.02034605
C      1.17583547    -0.59871041    -0.72729427
C      2.46619798     0.09283880    -0.23846135
C      2.12780046     0.08538252     1.28693510
C      0.75321266    -0.60802572     1.17780576
O      1.04169608    -1.69006877     0.23706070
H      0.72536238     2.19332700     0.18635516
H     -0.55540591     1.94115633    -1.00388099
H     -0.93866721     1.93270083     0.71900401
H     -0.90507197    -0.40953071    -0.18853960
H      1.10764741    -0.91262612    -1.76940917
H      3.34604918    -0.50769121    -0.47719948
H      2.60675574     1.09392609    -0.65511884
H      2.82538961    -0.51918572     1.86971880
H      2.07694319     1.08224582     1.73326810
H      0.25140312    -0.93150536     2.09035338
      17
Molecule       3470 -1624.18777871   OC1C2CC1CC2
O      0.21720138     1.36660939    -0.18109929
C      0.06519343    -0.02478290    -0.04209646
C      0.15271420    -0.62881045     1.39822262
C     -1.35109803    -0.24286461     1.54607383
C     -1.38889563    -0.59730148     0.02778251
C     -1.11135226    -2.11059261     0.05115792
C      0.06251395    -2.13458591     1.09468887
H     -0.34435819     1.81214825     0.46102981
H      0.72672592    -0.46250845    -0.79632473
H      0.91236065    -0.29543983     2.10629018
H     -1.96880085    -0.83590946     2.22729595
H     -1.51771758     0.81667524     1.75785677
H     -2.17310908    -0.23237040    -0.63659076
H     -1.97934118    -2.68811634     0.38122780
H     -0.80863482    -2.49224321    -0.92836947
H      0.99097156    -2.52902865     0.67142743
H     -0.17693070    -2.72495363     1.98351798
      15
Molecule       3471 -1432.70200923   OC1C2CC1OC2
O     -0.02758294     1.40315840     0.12554357
C      0.03503864     0.00117761     0.02133988
C     -1.37729584    -0.61904850    -0.21066915
C     -1.21293272    -0.19972892    -1.70814115
C      0.24931690    -0.59879723    -1.40367889
O      0.18347803    -2.00821695    -1.14555335
C     -0.99120109    -2.09722433    -0.29576077
H      0.86714319     1.74794303     0.04152605
H      0.64976060    -0.44746247     0.81367594
H     -2.23628518    -0.34127495     0.39824492
H     -1.73938589    -0.77951306    -2.46946687
H     -1.34328865     0.87091040    -1.85191587
H      1.10222393    -0.37703816    -2.04491371
H     -0.71930460    -2.53982567     0.66942012
H     -1.75506505    -2.72240239    -0.77285445
      15
Molecule       3472 -1439.11452849   OC1C2CCC1O2
O      0.00309727     1.50060528    -0.06621530
C      0.01972511     0.10188110     0.01576157
C      0.06937813    -0.63304677     1.38725182
C     -1.00169539     0.09105945     2.22337379
C     -2.13047104     0.10075922     1.14357565
C     -1.34550598    -0.61272576     0.02580995
O     -0.68613203    -1.70329348     0.74283556
H      0.90874198     1.81783702    -0.12957418
H      0.70004977    -0.36727131    -0.70206139
H      0.99103237    -0.96574385     1.86561084
H     -1.26599697    -0.48025664     3.11515880
H     -0.68752687     1.09505245     2.51725807
H     -3.00795663    -0.47779109     1.43851625
H     -2.44055013     1.10752540     0.85679845
H     -1.86593938    -0.92246220    -0.88002307
      17
Molecule       3473 -1657.40310993   CC12C3CC1CC23
C     -0.07217323     1.55308658    -0.04621561
C      0.01046697     0.06417422     0.00882582
C      0.03404351    -1.00971891    -1.05503550
C      1.29897985    -1.63989679    -0.48019030
C      0.90805929    -0.94772650     0.85383062
C     -0.39733878    -1.66852548     1.28731947
C     -1.03394238    -1.02780924     0.05773971
H      0.88133934     2.00199462    -0.34955600
H     -0.83096074     1.87114906    -0.77006340
H     -0.34431711     1.98114935     0.92611249
H     -0.25688238    -0.91298260    -2.09408775
H      1.39639270    -2.73243155    -0.47118427
H      2.19765362    -1.19713900    -0.91954464
H      1.66690009    -0.67840158     1.58646965
H     -0.36663284    -2.76218152     1.36588865
H     -0.80640385    -1.24781097     2.21054715
H     -2.08552662    -0.94396625    -0.18876656
      16
Molecule       3474 -1533.07403132   CC12C3CC1CN23
C     -0.11027975     1.52761390    -0.04723432
C      0.07806262     0.05188624     0.03067185
C      0.66354840    -0.97247485    -0.86824165
C      1.40973153    -1.65358185     0.27483438
C      0.36375718    -0.98199585     1.20407753
C     -0.94490187    -1.64552197     0.75333899
N     -0.82280417    -0.97031857    -0.57987804
H      0.80704448     2.06121728     0.22533992
H     -0.38357070     1.81406016    -1.06758551
H     -0.90854462     1.86642577     0.62288507
H      0.93767895    -0.89405858    -1.91252726
H      1.47648607    -2.74715638     0.29533850
H      2.40587812    -1.22017460     0.39751476
H      0.59252030    -0.76802186     2.24685211
H     -0.98824131    -2.74129510     0.72559314
H     -1.83386765    -1.25439153     1.25516822
      15
Molecule       3475 -1463.71101715   CC12C3CC1OC23
C     -0.03843710     1.56967025    -0.05723089
C      0.00806671     0.07940832     0.01057453
C      0.58336045    -1.00598585    -0.90397667
C      1.36271089    -1.64014021     0.24637393
C      0.29659586    -0.97978970     1.15616930
O     -0.92764814    -1.69762014     0.83365579
C     -0.88446077    -1.03055726    -0.42660149
H      0.93993439     2.01543791     0.15655603
H     -0.33640765     1.89802566    -1.05895286
H     -0.75968150     1.98240014     0.65712339
H      0.85371782    -0.92360828    -1.94951693
H      1.44148778    -2.73030701     0.30649474
H      2.34446182    -1.17510725     0.36888778
H      0.43457756    -0.81359251     2.22300118
H     -1.75071091    -1.06658696    -1.07477342
      16
Molecule       3476 -1526.03902267   CC12C3CN1CC23
C     -0.04163972     1.53084443    -0.01603359
C     -0.03064122     0.04333692    -0.02951210
C      0.00584797    -1.02427254    -1.08584394
C      1.25944188    -1.58452250    -0.44220598
N      0.89014466    -0.86612979     0.84142368
C     -0.36631514    -1.61188239     1.24803844
C     -1.06734432    -1.04232879     0.02991939
H      0.93490409     1.93901911    -0.29900351
H     -0.78535148     1.91021797    -0.72491371
H     -0.29242785     1.91835474     0.97757432
H     -0.27317775    -0.94348179    -2.12969621
H      1.38452671    -2.66857793    -0.33614664
H      2.17609215    -1.14948909    -0.84964135
H     -0.23793842    -2.69588291     1.35067168
H     -0.74466199    -1.19864589     2.18697101
H     -2.12245761    -0.97459614    -0.20705868
      15
Molecule       3477 -1467.55451264   OC12C3CC1CC23
O     -0.12746035     1.43191184     0.00970545
C      0.02402415     0.07107655     0.01412145
C      0.04298160    -0.98621469    -1.06236288
C      1.29763809    -1.63726439    -0.48720298
C      0.93136573    -0.95036303     0.85769353
C     -0.38511973    -1.65389123     1.29140303
C     -1.02661957    -0.99134658     0.07534358
H      0.61664043     1.82244274    -0.46282168
H     -0.27065302    -0.89990675    -2.09501932
H      1.36511127    -2.73130191    -0.47782972
H      2.20690598    -1.22033495    -0.93044609
H      1.69870587    -0.69820174     1.58684084
H     -0.36614150    -2.74843433     1.35033996
H     -0.78230921    -1.24178788     2.22294516
H     -2.07519379    -0.89274761    -0.17423498
      13
Molecule       3478 -1274.27406608   OC12C3CC1OC23
O     -0.13142700     1.44704794     0.00706469
C      0.01564367     0.08981007    -0.01136997
C     -1.04091924    -0.98925690    -0.06417082
C     -0.41654852    -1.63743062    -1.29711810
C      0.90200902    -0.96830285    -0.83315973
O      1.22676047    -1.65728256     0.40292568
C      0.10854258    -1.00748997     0.99553602
H      0.63853290     1.83374888     0.44108132
H     -2.07954642    -0.92149562     0.23240189
H     -0.39478321    -2.72862365    -1.37328475
H     -0.79694952    -1.19064762    -2.21894400
H      1.75970411    -0.81263994    -1.48427341
H     -0.04455236    -1.06813493     2.06462996
      14
Molecule       3479 -1367.19566825   CC12C3C4C(C13)N24
C     -0.04140925     1.47330192     0.02120877
C      0.04289697    -0.01194818     0.02320294
C      1.04452774    -1.00188865    -0.52087861
C     -0.14290037    -1.94738927    -0.82138365
C     -0.52492375    -1.96707343     0.61374174
C      0.64836130    -1.02235958     0.96753286
N     -1.13770342    -0.94113474    -0.30385231
H      0.92756774     1.91078846     0.28441480
H     -0.32829975     1.84730570    -0.96769224
H     -0.78345327     1.82385895     0.74687420
H      2.01926266    -0.85669196    -0.96514549
H     -0.37485268    -2.61758065    -1.64078969
H     -1.12892011    -2.65643086     1.19198023
H      1.27234801    -0.89529503     1.84106449
      14
Molecule       3480 -1365.25917403   CC12C3C4C1N4C23
C     -0.01673800     1.51511105    -0.01682411
C      0.01196807     0.02470903     0.02288067
C      0.53258696    -0.98668974    -1.01403660
C      0.84536995    -1.97597059     0.13444589
C      0.34515165    -1.00519345     1.14178752
N     -0.60001202    -2.02209776     0.55570585
C     -0.90689011    -1.02147546    -0.55853835
H      0.96866662     1.94334020     0.20096745
H     -0.31875413     1.86816779    -1.00899946
H     -0.72836222     1.92261329     0.71094186
H      0.96843951    -0.80355623    -1.98607492
H      1.50131969    -2.83386706     0.22342996
H      0.51051274    -0.91916032     2.20988747
H     -1.84744110    -0.95938211    -1.09255192
      15
Molecule       3481 -1488.32633109   CC12C3C4C3C1C24
C     -0.02090114     1.50181654     0.03647383
C      0.00595737     0.01056408    -0.01159430
C      0.29281491    -0.99093202    -1.18063315
C     -0.63118975    -2.01251121    -0.53462377
C      0.84949528    -1.99716326    -0.18446861
C      0.56619509    -1.00304754     0.98013995
C     -0.91904270    -1.01847158     0.62893230
H      0.94997146     1.93156691    -0.23840470
H     -0.77412737     1.91365543    -0.64607729
H     -0.26338135     1.85086157     1.04661816
H      0.53812925    -0.84382244    -2.22443096
H     -1.22320939    -2.79248323    -0.99430574
H      1.59988033    -2.76322133    -0.32669541
H      1.04534835    -0.83601502     1.93616304
H     -1.77878735    -0.86534363     1.26835290
      14
Molecule       3482 -1367.15299760   CC12C3C4C3N1C24
C     -0.02686905     1.50328607     0.03785169
C     -0.05202546     0.01838624    -0.07156320
C      0.56464008    -0.98150636    -1.09341043
C     -0.45648038    -2.03626501    -0.64402516
C      0.86004332    -1.88875467     0.07088511
N      0.28327468    -0.89869075     1.08102301
C     -1.03978950    -1.01081668     0.35746890
H      1.00139431     1.88190235     0.02678066
H     -0.57313434     1.97182700    -0.78845065
H     -0.49154686     1.81471145     0.97866251
H      1.05182629    -0.86651250    -2.05139699
H     -0.87736889    -2.86026463    -1.20181019
H      1.66738174    -2.58088601     0.27460096
H     -1.98802803    -0.93056150     0.87683893
      12
Molecule       3483 -1176.15605799   OC12C3C4C1N4C23
O     -0.08864751     1.38613030    -0.04453049
C      0.03292364     0.02766847    -0.03268622
C     -1.10695651    -0.98257243     0.03493587
C     -0.24891076    -1.97270057    -0.78788767
C      0.86930782    -0.99557050    -0.87280196
N      0.83146649    -1.98673141     0.26177027
C      0.00129458    -0.99671240     1.07660091
H      0.67574036     1.76935773     0.40230908
H     -2.16742734    -0.80220208     0.13223780
H     -0.48956002    -2.84299465    -1.38768302
H      1.71593742    -0.91954810    -1.54578108
H     -0.01256763    -0.93695387     2.15769181
      13
Molecule       3484 -1299.89967026   OC12C3C4C3C1C24
O     -0.07783714     1.37610870     0.06773159
C      0.03136537     0.01323038     0.03153901
C      0.92553635    -1.00578923     0.83185101
C      0.81044838    -1.98591346    -0.32821243
C     -0.22146478    -2.00667956     0.78960363
C     -1.09920095    -0.98717400     0.00658610
C     -0.05991972    -0.97331803    -1.12821481
H      0.66788554     1.75566418    -0.41212574
H      1.71249975    -0.89274436     1.56595459
H      1.50802725    -2.75034710    -0.64489809
H     -0.47157986    -2.78977679     1.49340102
H     -2.16577968    -0.81830430    -0.04747807
H     -0.21508635    -0.80381521    -2.18529736
      17
Molecule       3485 -1666.43171617   C1C2CC3CC2C13
C     -0.03492273     1.59679665     0.05897800
C      1.50480922     1.41088502    -0.01220071
C      1.79340113     0.76692035     1.36080638
C      0.98221524    -0.51571288     1.07805728
C      1.78687028    -1.12851785    -0.09982144
C      1.25161417     0.08820821    -0.86697435
C     -0.04552937     0.06306299     0.00428667
H     -0.45102798     2.12114569     0.92618282
H     -0.45025970     2.01924547    -0.86120418
H      2.16329367     2.20659932    -0.35984197
H      2.85074937     0.55559061     1.54642095
H      1.40980350     1.36951752     2.18955689
H      0.65513727    -1.11896170     1.92465551
H      2.86559662    -1.26805738     0.03059414
H      1.33905011    -2.05223759    -0.47916546
H      1.24408114     0.18049553    -1.95276600
H     -0.91961026    -0.54121850    -0.23725715
      15
Molecule       3486 -1478.23535132   C1C2CC3OC2C13
C     -0.03970801     1.60706857     0.05594240
C      1.50097166     1.43081436    -0.00702882
C      1.79269284     0.77987192     1.36137378
C      1.00473958    -0.50100750     1.02366094
O      1.79665028    -1.03161446    -0.08350074
C      1.24028983     0.06359597    -0.81479109
C     -0.06550266     0.07044844     0.00605947
H     -0.45716109     2.12877645     0.92221193
H     -0.45732465     2.02867578    -0.86307432
H      2.16095258     2.21661072    -0.36909363
H      2.84334169     0.54409608     1.54145106
H      1.39285191     1.35969654     2.19789225
H      0.77973783    -1.23517038     1.79577446
H      1.34751146     0.02249321    -1.89761454
H     -0.93561689    -0.54080526    -0.22616871
      14
Molecule       3487 -1350.56541230   C1C2NC3C1OC23
C      0.03490284     1.53683959     0.04053396
C      1.56676491     1.65412724    -0.04017403
N      1.93147592     1.02558325     1.28287341
C      1.52502005    -0.23922000     0.61635970
C      0.08236578    -0.00227686    -0.00524567
O      0.61979751    -0.23041201    -1.34555029
C      1.84469253     0.25944832    -0.79843081
H     -0.34297357     1.96046886     0.97206901
H     -0.50535888     1.92824029    -0.82279070
H      2.02862615     2.60422126    -0.30101161
H      2.94904067     1.00439686     1.35971263
H      1.78176841    -1.20589009     1.04585516
H     -0.79544724    -0.60132200     0.22734311
H      2.74247385     0.09742051    -1.39472960
      13
Molecule       3488 -1288.81534300   C1C2OC3C1OC23
C      0.01865876     1.53275869     0.03310846
C      1.55318469     1.64114271    -0.02985909
O      1.93903872     1.01186369     1.22940332
C      1.52414156    -0.20876427     0.62105973
C      0.06720999    -0.00524094    -0.01869588
O      0.62912681    -0.23185476    -1.34666858
C      1.84753670     0.26315060    -0.79657580
H     -0.36201484     1.95680207     0.96393479
H     -0.51356978     1.93312053    -0.83153370
H      2.04833742     2.58987744    -0.22364808
H      1.81187303    -1.12990459     1.12343804
H     -0.80971853    -0.60920917     0.20276945
H      2.74958066     0.10984980    -1.38520826
      15
Molecule       3489 -1477.55073849   C1C2OC3CC2C13
C     -0.03202423     1.58755525     0.06818556
C      1.49428347     1.36030332    -0.01385160
O      1.77743020     0.74261063     1.25207200
C      1.02912249    -0.46407494     1.03246482
C      1.80352802    -1.12070343    -0.13248971
C      1.23377744     0.07394106    -0.91050292
C     -0.05518855     0.05432797    -0.00777656
H     -0.40773773     2.10133209     0.95652946
H     -0.44328997     2.02870928    -0.84402190
H      2.22103177     2.13803715    -0.24252676
H      0.79732195    -0.95916602     1.97399496
H      2.88333805    -1.23242416    -0.00675018
H      1.34832660    -2.05663818    -0.46819479
H      1.22206563     0.17696745    -1.99392346
H     -0.93352686    -0.55696201    -0.20626665
      17
Molecule       3490 -1696.45741675   C1C2C3CC1CC23
C     -0.02497973     1.58958788     0.01075719
C      1.48140266     1.83312617    -0.00380247
C      2.12048506     0.67602499     0.74343563
C      0.98559149    -0.24036897     1.19198666
C      0.03581796     0.04252391     0.00253414
C      0.96103161    -0.22903010    -1.20863478
C      2.10485698     0.68327325    -0.77491199
H     -0.51436471     1.98670572     0.90674846
H     -0.53335759     1.99566920    -0.87049546
H      1.91679349     2.82362906    -0.00351730
H      3.03688788     0.79556388     1.30611388
H      1.28337563    -1.29286596     1.25163394
H      0.55320299     0.05252466     2.15489002
H     -0.91996468    -0.48046728     0.00976994
H      1.25724038    -1.28084081    -1.28493015
H      0.50890322     0.07353380    -2.15945024
H      3.00953366     0.80813096    -1.35511703
      16
Molecule       3491 -1571.62633057   C1C2C3CC1CN23
C     -0.03087669     1.58009172     0.01150393
C      1.47829565     1.80368291     0.01134974
C      2.09483961     0.66971533     0.75662620
C      0.96134897    -0.24484047     1.21091715
C      0.03071381     0.03618001     0.00991605
C      1.01791760    -0.18967821    -1.15039880
N      2.13457083     0.69401668    -0.72961796
H     -0.51495466     1.98988058     0.90374727
H     -0.52550669     1.98972091    -0.87489666
H      1.92982561     2.78480845    -0.07050862
H      3.04327359     0.73691994     1.27541693
H      1.26053377    -1.29521893     1.28408871
H      0.53175912     0.06473089     2.16902683
H     -0.91663566    -0.49937307    -0.02123327
H      1.37003515    -1.22256977    -1.23290076
H      0.63351247     0.13205877    -2.12321736
      15
Molecule       3492 -1505.34564291   C1C2C3CC1OC23
C     -0.02213690     1.59170228     0.00605972
C      1.48802751     1.80203609    -0.00110499
C      2.10097359     0.63447509     0.78117899
C      0.94251617    -0.24580318     1.23722201
C      0.04940444     0.04782724     0.01051095
O      0.92523375    -0.23342007    -1.09548882
C      2.01904160     0.58807786    -0.72644026
H     -0.52115325     1.99373434     0.89229671
H     -0.50911421     1.97661255    -0.89414889
H      1.95676221     2.77449618    -0.06288579
H      3.03716174     0.71651213     1.31599608
H      1.21276065    -1.30328158     1.30344399
H      0.48624598     0.07480800     2.17801397
H     -0.87669010    -0.51215882    -0.09963909
H      2.85406298     0.56730991    -1.41170549
      13
Molecule       3493 -1316.42199458   C1C2C3OC1OC23
C     -0.01691311     1.58943584     0.01069330
C      1.49456543     1.76895449    -0.00455106
C      2.01288516     0.54106453     0.73825866
O      0.89717687    -0.24374744     1.11942310
C      0.06295876     0.04671348     0.00262052
O      0.87319680    -0.23319612    -1.13434901
C      1.99684270     0.54812031    -0.76967640
H     -0.49433615     1.97060675     0.91554810
H     -0.51344524     1.97901391    -0.88018873
H      1.99867633     2.72431131    -0.00544464
H      2.86989888     0.48032666     1.39166306
H     -0.83718101    -0.56088044     0.00935344
H      2.83975554     0.49358372    -1.44170524
      15
Molecule       3494 -1502.87702065   C#CC1C2CC1C2
C     -0.07600389    -1.24883214    -0.09606839
C     -0.02580460    -0.04874063    -0.02543053
C      0.00722772     1.39786049     0.03153831
C      0.07660797     2.13062691     1.41961671
C      1.55495988     1.65782487     1.53236145
C      1.38396014     2.15406740     0.06734253
C      0.60603592     3.37049193     0.64464833
H     -0.11662492    -2.30814342    -0.15557799
H     -0.72033238     1.82858557    -0.66439539
H     -0.69113595     2.10628361     2.19359196
H      2.20642651     2.25797700     2.17259084
H      1.72039708     0.58883013     1.67377625
H      2.13175415     2.15690028    -0.72629289
H     -0.09639555     3.87392419    -0.02572180
H      1.19273775     4.08676279     1.22428072
      13
Molecule       3495 -1307.40405600   C#CC1C2CC1O2
C     -0.08311726    -1.28107629    -0.10182211
C     -0.04116383    -0.08049554    -0.04106712
C     -0.00081369     1.36311703     0.02266675
C      0.12417997     2.12102784     1.38700977
C      1.58611517     1.63978637     1.53373103
C      1.35465970     2.14386340     0.09057142
O      0.61147294     3.29790197     0.63788231
H     -0.12012934    -2.34109828    -0.15530160
H     -0.71757948     1.83993019    -0.64923121
H     -0.64422930     2.28101209     2.14303930
H      2.21876187     2.28271087     2.14551536
H      1.76560900     0.57456161     1.68532936
H      2.06651615     2.33131970    -0.71301357
      14
Molecule       3496 -1366.58070897   C#CC1C2CN1C2
C     -0.07245883    -1.25496645    -0.11061599
C     -0.02735728    -0.05614713    -0.02592676
C     -0.02261038     1.38829597     0.05425584
C      0.02694728     2.12272942     1.42529892
C      1.49548596     1.65471812     1.48104173
N      1.36220647     2.10788579     0.01090855
C      0.58634265     3.30004332     0.60440660
H     -0.10353763    -2.31390247    -0.18508405
H     -0.70973407     1.81280829    -0.68464832
H     -0.73476865     2.12086915     2.21199217
H      2.20259331     2.26159331     2.05168562
H      1.69664124     0.58856096     1.59292946
H     -0.07277416     3.79608654    -0.11367871
H      1.23269635     4.01656149     1.11586537
      14
Molecule       3497 -1421.00460521   N#CC1C2CC1C2
N     -0.08350793    -1.18928135    -0.10069351
C     -0.04179120    -0.03499007    -0.04157410
C     -0.00712432     1.41748710     0.01772442
C      0.07068843     2.12417454     1.41529440
C      1.54385602     1.63188515     1.52050639
C      1.37955706     2.14817406     0.06102291
C      0.61503113     3.36696714     0.65356858
H     -0.73655009     1.83786013    -0.67978676
H     -0.70070154     2.09568649     2.18426616
H      2.20126145     2.21797208     2.16625714
H      1.70031772     0.55986846     1.65271938
H      2.12204358     2.14744058    -0.73640073
H     -0.08065621     3.88797394    -0.00956203
H      1.21142663     4.06658628     1.24236072
      13
Molecule       3498 -1290.89239934   N#CC1C2CC1N2
N     -0.08796704    -1.21401816    -0.10573163
C     -0.05748835    -0.05886616    -0.05595736
C     -0.01528705     1.39362621     0.01031015
C      0.09646748     2.12704661     1.39350156
C      1.55644389     1.62319044     1.51525399
C      1.35827581     2.15067335     0.07209182
N      0.66299485     3.34572588     0.69290285
H     -0.74395936     1.83157593    -0.67766553
H     -0.67373560     2.19867974     2.16122837
H      2.20224496     2.23551121     2.14287452
H      1.71117118     0.55248846     1.64385862
H      2.08813316     2.25039459    -0.73109711
H     -0.03019852     3.72243572     0.03771131
      12
Molecule       3499 -1224.25465879   N#CC1C2CC1O2
N     -0.09058337    -1.22305704    -0.10762474
C     -0.05715288    -0.06842118    -0.05562748
C     -0.01320193     1.38089972     0.01154574
C      0.12241256     2.11359246     1.38688906
C      1.57739850     1.61052496     1.52470230
C      1.35430755     2.13642004     0.08848519
O      0.62289848     3.28973983     0.64861128
H     -0.73076666     1.85121779    -0.66099354
H     -0.64954372     2.26948483     2.13968614
H      2.21717217     2.23930294     2.14276134
H      1.74800932     0.54219503     1.66779185
H      2.06253037     2.31972632    -0.71881955
      13
Molecule       3500 -1283.12194959   N#CC1C2CN1C2
N     -0.07689315    -1.19653715    -0.11882971
C     -0.03868414    -0.04336065    -0.04766492
C     -0.03365138     1.41003105     0.03831549
C      0.02159325     2.11465613     1.42110422
C      1.48562433     1.62865218     1.46759175
N      1.35366098     2.10327329     0.00183542
C      0.59274270     3.29857973     0.61511340
H     -0.72491245     1.82384501    -0.70061672
H     -0.74276733     2.10578509     2.20346010
H      2.19965082     2.22080635     2.04326853
H      1.67898809     0.55920496     1.56669747
H     -0.06096306     3.81306872    -0.09402602
H      1.25006161     3.99722972     1.13567235
      15
Molecule       3501 -1475.78618186   O=CC1C2CC1C2
O     -0.72929003     0.84666475     0.59587248
C      0.06782717     1.07520978    -0.28120951
C      1.25729237     1.98466833    -0.17437329
C      1.11291120     3.50944299    -0.55956269
C      0.34981389     3.71624430     0.77965328
C      1.55695962     2.78912950     1.12331108
C      2.42761907     3.73278998     0.24051138
H     -0.03561609     0.58748230    -1.27974387
H      2.11865905     1.50062528    -0.65270287
H      0.85894500     3.90314829    -1.54459166
H      0.39188189     4.72676867     1.19426288
H     -0.64518309     3.28428157     0.87121458
H      1.81032119     2.36881840     2.09614841
H      3.34366780     3.31290080    -0.18423470
H      2.58783857     4.74289314     0.62588217
      13
Molecule       3502 -1279.79928695   O=CC1C2CC1O2
O     -0.67333912     0.74549857     0.52675472
C      0.13681455     0.98568963    -0.33502619
C      1.27589673     1.95781008    -0.21708787
C      1.07856670     3.49489459    -0.49834245
C      0.30064547     3.64550513     0.82721772
C      1.55977248     2.77817558     1.06722357
O      2.33429572     3.73624202     0.23248849
H      0.08409227     0.47192545    -1.32245286
H      2.17504989     1.57903755    -0.71106070
H      0.94570953     3.99153039    -1.45957519
H      0.35079521     4.64401153     1.26141165
H     -0.67373720     3.16967026     0.92817043
H      2.00958367     2.44208122     2.00041991
      14
Molecule       3503 -1338.84165289   O=CC1C2CN1C2
O     -0.22518206     0.01907173     0.12959407
C     -0.04267294     1.17776183    -0.14613873
C      1.24332346     1.94226070     0.00939490
C      1.61032197     2.63757285     1.36161879
C      1.93263669     1.21096545     1.85436264
N      2.52474846     1.20089093     0.42380486
C      3.04137862     2.60783520     0.79379667
H     -0.86681596     1.80385421    -0.56321241
H      1.38239962     2.56682144    -0.88263118
H      1.07850986     3.45016799     1.86799624
H      2.69698893     1.11401373     2.62914383
H      1.12412950     0.49676342     1.99401921
H      3.27271753     3.23391215    -0.07227236
H      3.87047029     2.58350457     1.50507883
      14
Molecule       3504 -1358.51281972   O=CN1C2CC1C2
O      0.10283814     0.04904988     0.45074835
C      0.07292667     1.22121667     0.14566037
N      1.09391180     1.90244405    -0.46766767
C      2.56219755     1.67262248    -0.21233126
C      2.81241066     2.96176317    -1.04676109
C      1.63054018     3.26358835    -0.08363869
C      2.44801369     2.57968251     1.05327317
H     -0.83621380     1.85051071     0.24523978
H      3.00956291     0.68667325    -0.31297300
H      3.74423406     3.49384562    -0.85241207
H      2.56378327     2.90372354    -2.10644178
H      0.98854117     4.14324534    -0.04134500
H      1.87579274     2.16850067     1.88616735
H      3.35768999     3.08732398     1.38428262
      19
Molecule       3505 -1783.47729236   CCC1C2CC1C2
C     -0.05468517     1.56477557    -0.00244238
C     -0.19228200     0.03848927    -0.07151417
C      0.62177470    -0.56342044    -1.20983674
C      2.17934860    -0.72337117    -1.13765202
C      1.96904194    -1.93896802    -0.18750923
C      0.90772670    -2.09753059    -1.31667759
C      2.04304879    -1.73094487    -2.31580784
H      0.98227752     1.86012646     0.19043219
H     -0.36068988     2.03354583    -0.94445433
H     -0.67505003     1.98520517     0.79518143
H      0.08620108    -0.39370405     0.89512848
H     -1.24776211    -0.22331519    -0.22547051
H      0.28623819    -0.12503941    -2.15936843
H      2.92251600     0.07000771    -1.03785532
H      2.77133245    -2.68219720    -0.17517020
H      1.61352881    -1.74153236     0.82470027
H      0.17183086    -2.89721781    -1.42238751
H      1.73533234    -1.32100196    -3.28216927
H      2.84894206    -2.46147184    -2.42707588
      17
Molecule       3506 -1588.82197255   CCC1C2CC1O2
C      0.01166828     1.58407957    -0.02693273
C      0.16015863     0.06241115    -0.15522319
C      0.74364459    -0.56664368     1.10158522
C     -0.07203057    -0.82294380     2.40602875
C     -0.80789871    -2.01083844     1.74107310
C      0.70225490    -2.09128776     1.41145418
O      0.98910535    -1.76704468     2.82935229
H      0.97427255     2.05832555     0.19273353
H     -0.37382918     2.02381602    -0.95167437
H     -0.67845565     1.84882702     0.78137770
H     -0.80976973    -0.37844797    -0.40820553
H      0.82610051    -0.16766918    -0.99716850
H      1.72710771    -0.14806324     1.33790809
H     -0.43489442    -0.11474512     3.15203430
H     -1.16123076    -2.77209126     2.43728382
H     -1.51865296    -1.81440706     0.93641120
H      1.27035465    -2.90583545     0.95979293
      17
Molecule       3507 -1593.97508031   COC1C2CC1C2
C      0.00465556     1.30455986    -0.21885116
O     -0.05664126     0.03791409     0.39855220
C     -1.28674268    -0.60147679     0.22152951
C     -1.57876537    -1.39631961    -1.09699452
C     -0.50481432    -2.42166052    -0.62208381
C     -1.34588774    -2.08573650     0.64872976
C     -2.61000560    -2.19501555    -0.25225414
H      0.97688149     1.73928667     0.02502526
H     -0.08940437     1.23466466    -1.31266779
H     -0.78674798     1.97466636     0.15209462
H     -2.10978420     0.03903961     0.57474261
H     -1.72142864    -0.99879702    -2.10281020
H     -0.60446541    -3.43837749    -1.01134799
H      0.53029630    -2.08227819    -0.62196354
H     -1.21456887    -2.47909794     1.65730837
H     -3.50648434    -1.66207669     0.07916323
H     -2.85116272    -3.19598116    -0.61578356
      15
Molecule       3508 -1398.48329037   COC1C2CC1O2
C      0.00604447     1.36094168    -0.16868755
O     -0.03346355     0.06819631     0.40308177
C     -1.25349570    -0.57492849     0.22673320
C     -1.55734108    -1.42908991    -1.05209998
C     -0.47638667    -2.44488248    -0.61448638
C     -1.33467738    -2.06695765     0.61703759
O     -2.54796493    -2.15395959    -0.22771053
H      0.97657525     1.79515976     0.08054191
H     -0.09961062     1.32804307    -1.26280277
H     -0.78858375     2.00443321     0.23725875
H     -2.10927537     0.02547401     0.56059905
H     -1.86757811    -1.12457016    -2.05182474
H     -0.62215718    -3.46061558    -0.98354155
H      0.56355189    -2.11700639    -0.62346696
H     -1.37504168    -2.51951336     1.60765621
      17
Molecule       3509 -1593.79624011   OCC1C2CC1C2
O     -0.11349483     1.47548155    -0.19061914
C      0.04856211     0.08541298     0.07363538
C     -1.32764290    -0.54339010    -0.00546479
C     -2.03734253    -0.80932672    -1.37324658
C     -1.09059050    -2.02720276    -1.58581268
C     -1.52876752    -2.08983876    -0.09172036
C     -2.97055972    -1.78226265    -0.59420266
H      0.74563733     1.89848932    -0.10345914
H      0.75267566    -0.36890343    -0.63706641
H      0.45765651    -0.07925001     1.08448052
H     -1.97386827    -0.05076340     0.73013630
H     -2.33169976    -0.06328279    -2.11168362
H     -1.47201208    -2.82410316    -2.23040428
H     -0.04056416    -1.82809455    -1.80441661
H     -1.23741402    -2.83387777     0.65228901
H     -3.65784642    -1.33308997     0.12818474
H     -3.45761939    -2.56588678    -1.18066579
      15
Molecule       3510 -1398.68660344   OCC1C2CC1O2
O     -0.09287886     1.47587078    -0.22370906
C      0.07791975     0.10003995     0.09393783
C     -1.29210101    -0.54161458     0.01683868
C     -2.01160144    -0.84706033    -1.32719462
C     -1.06105110    -2.03709172    -1.59988882
C     -1.51927995    -2.07328898    -0.12122367
O     -2.89591757    -1.77964657    -0.58292135
H      0.75350280     1.91807814    -0.11001823
H      0.79288092    -0.37751775    -0.59111292
H      0.47281741    -0.02815788     1.11499028
H     -1.97342976    -0.08941016     0.74135658
H     -2.48279229    -0.15819474    -2.02743472
H     -1.48816579    -2.82293196    -2.22342676
H     -0.01248880    -1.84134895    -1.83148317
H     -1.39878245    -2.86056253     0.62423116
      16
Molecule       3511 -1460.84329887   OCC1C2CN1C2
O      0.06541471     1.38387266     0.62950913
C      0.14856660     0.09022561     0.05421542
C     -1.23406511    -0.53466857     0.01849369
C     -1.55708977    -2.05120888     0.02440566
C     -1.09627260    -2.03277228     1.49720179
N     -1.91268719    -0.72764070     1.40284289
C     -2.91188812    -1.59480356     0.61249377
H     -0.48372891     1.29265607     1.41845270
H      0.51568029     0.22091299    -0.97018310
H      0.88431815    -0.53400235     0.58066753
H     -1.86946090     0.07606457    -0.63272404
H     -1.36187115    -2.79931224    -0.75146617
H     -1.54271014    -2.76403230     2.17626155
H     -0.04040845    -1.89333193     1.72855230
H     -3.58480548    -1.01454098    -0.02446944
H     -3.46209251    -2.29938721     1.24150174
      19
Molecule       3512 -1799.33759419   C1CC1C1CCC1
C     -0.19444946     1.38238639    -0.20037904
C      1.24797698     1.13433896     0.16466882
C      0.29000410    -0.02631020     0.04474334
C     -0.14942400    -0.78847469     1.26304606
C     -1.41713910    -1.69085579     1.18338423
C     -0.69021240    -2.72731315     2.08146761
C      0.65401727    -2.04733760     1.70743922
H     -0.83634524     1.83350145     0.54961108
H     -0.42522398     1.68127459    -1.21698375
H      2.00374524     1.26356778    -0.60226761
H      1.57473461     1.41889115     1.15979678
H      0.40854527    -0.64412645    -0.84344519
H     -0.24471515    -0.09727182     2.10984596
H     -2.36473968    -1.27517581     1.53523961
H     -1.56281262    -2.07183800     0.16694426
H     -0.93360060    -2.58695938     3.13885833
H     -0.81065852    -3.78542469     1.83772525
H      1.12515387    -2.53448413     0.84706883
H      1.40736386    -1.92442121     2.48967946
      17
Molecule       3513 -1612.04986305   C1CC1C1CCO1
C     -0.07136247     1.44181477    -0.16355545
C      1.30787120     0.88034216     0.05828746
C      0.11521432    -0.04283368     0.04920952
C     -0.35675516    -0.66794291     1.32516645
C     -1.73651975    -1.36962955     1.34527750
C     -0.94452805    -2.59747112     1.83170239
O      0.31230932    -1.92093162     1.62818832
H     -0.52152405     2.01709634     0.63918802
H     -0.33969669     1.78415489    -1.15648027
H      1.99052117     0.83800638    -0.78270189
H      1.78862878     1.07233936     1.01179538
H      0.00091036    -0.67957612    -0.82409054
H     -0.22472606     0.04542709     2.15373163
H     -2.48175191    -0.96079845     2.02906660
H     -2.18111665    -1.48407670     0.35433671
H     -1.10244778    -2.85874828     2.88673210
H     -1.02252067    -3.50922371     1.22813530
      17
Molecule       3514 -1608.63934909   C1CC1C1COC1
C     -0.18325427     1.36058042    -0.22951989
C      1.26164842     1.08701685     0.10407403
C      0.26796725    -0.04907130     0.06823728
C     -0.15452908    -0.73310848     1.33735595
C     -1.39970491    -1.65282867     1.29615958
O     -0.64980785    -2.77063261     1.81250951
C      0.58472931    -2.02834524     1.75437444
H     -0.78842259     1.86679270     0.51564584
H     -0.43733938     1.61483191    -1.25242907
H      1.99620582     1.15409250    -0.69057811
H      1.62781615     1.40932231     1.07350280
H      0.34032070    -0.71365737    -0.79015032
H     -0.20530890    -0.00583424     2.15328265
H     -2.23745279    -1.38156107     1.94953303
H     -1.78669240    -1.84777423     0.28605047
H      1.26894267    -2.42599461     0.99160978
H      1.10258854    -2.01360186     2.72076406
      18
Molecule       3515 -1670.19740049   C1CN1C1CCC1
C     -0.11934951     1.13849518    -0.44735739
C      1.22581746     0.98663479     0.17705175
N      0.30034276    -0.13612775     0.11695755
C     -0.28853147    -0.61560483     1.35193023
C     -0.82720559     0.29905003     2.50410593
C     -1.96748846    -0.73795306     2.69944738
C     -1.68895507    -1.26631567     1.26686721
H     -0.84730589     1.74600076     0.08601345
H     -0.22676745     1.15449104    -1.52858583
H      2.11915926     0.90358842    -0.43629009
H      1.37645724     1.47705604     1.13767394
H      0.42556209    -1.32899135     1.77935384
H     -0.16304416     0.50116372     3.34776585
H     -1.22233685     1.24956677     2.13446561
H     -1.71358286    -1.47898784     3.46243120
H     -2.96654633    -0.35156885     2.91088505
H     -2.30599151    -0.74881918     0.52549786
H     -1.74377612    -2.34137227     1.08229194
      16
Molecule       3516 -1478.55475364   C1CN1C1COC1
C     -0.24099670     1.14944487    -0.34835956
C      1.15118392     1.04250381     0.17311646
N      0.28869239    -0.12982449     0.10934538
C     -0.19894303    -0.70754182     1.34789724
C     -0.76596656     0.17011214     2.50192397
O     -2.10130467    -0.31442566     2.26647330
C     -1.64199791    -1.24804134     1.26594325
H     -0.97237130     1.66919856     0.26614322
H     -0.42142662     1.21813153    -1.41737713
H      1.99963188     1.04383583    -0.50552222
H      1.34950730     1.48614284     1.14760166
H      0.54632161    -1.43462308     1.67969204
H     -0.39816080    -0.10494686     3.49902001
H     -0.69514337     1.25915366     2.39358449
H     -2.13288134    -1.09607923     0.29793736
H     -1.77633522    -2.28982975     1.58211394
      16
Molecule       3517 -1486.50027853   C1NC1C1CCO1
C      1.12850028     0.57559305    -0.72268947
N     -0.33147524     0.73348991    -0.79331216
C      0.29221402     0.37734749     0.49034671
C     -0.00066298    -0.99351678     1.02183207
C      0.92213004    -1.55136714     2.13097517
C     -0.38000782    -1.69196185     2.94214115
O     -1.13976964    -1.01572233     1.91985020
H      1.51838508    -0.28428603    -1.26131509
H      1.76261285     1.45720912    -0.76358462
H     -0.58102161     1.71852284    -0.80030401
H      0.34728898     1.14807515     1.25813994
H     -0.15550835    -1.67805605     0.17686767
H      1.46042318    -2.47092318     1.89805314
H      1.62356566    -0.81495059     2.52977406
H     -0.72193950    -2.72501102     3.08884443
H     -0.42426217    -1.16630681     3.90308225
      17
Molecule       3518 -1611.43364876   C1OC1C1CCC1
C      0.15266088     1.55425220     0.05695749
O      1.21037894     0.60738440    -0.09198232
C     -0.13017396     0.11322599     0.01370896
C     -0.47163673    -0.68026348     1.23982988
C     -1.97023651    -1.00130116     1.51774863
C     -1.54074835    -2.41667731     1.98950635
C     -0.19435212    -2.21277428     1.24461931
H      0.12445142     2.07699021     1.01273774
H     -0.04886076     2.17503118    -0.81532740
H     -0.52078072    -0.29316489    -0.92284637
H     -0.00764956    -0.20569332     2.11050361
H     -2.50391036    -0.35931266     2.22255265
H     -2.54514897    -1.04496748     0.58647057
H     -1.40170657    -2.45544036     3.07371484
H     -2.16482757    -3.26189521     1.69092494
H     -0.22816789    -2.62222073     0.22947295
H      0.72217457    -2.55881043     1.72695818
      15
Molecule       3519 -1424.01916070   C1OC1C1CCO1
C      0.40345573     1.40422770     0.31959290
O      1.22122011     0.28939362    -0.05531520
C     -0.18763906     0.08909354     0.04905612
C     -0.64344608    -0.81323678     1.16817356
C      0.04796131    -2.19796797     1.24621701
C      0.63282885    -1.66651844     2.56868610
O     -0.10252175    -0.42733051     2.44771198
H      0.51003602     1.71895561     1.35401580
H      0.32262055     2.19506711    -0.42442029
H     -0.69504823    -0.07430335    -0.90435381
H     -1.74208287    -0.83574641     1.18776788
H     -0.62995260    -3.04641676     1.34452323
H      0.77396570    -2.39185628     0.45631551
H      0.35223506    -2.21492606     3.47521412
H      1.71463373    -1.49460486     2.56802960
      15
Molecule       3520 -1420.19009792   C1OC1C1COC1
C      0.10326092     1.51162886    -0.03994459
O      1.16853151     0.56938168    -0.17119839
C     -0.15684587     0.06700954     0.01813712
C     -0.42857386    -0.64862158     1.30911849
C     -1.89823115    -1.05451391     1.57799238
O     -1.56215266    -2.45428569     1.59823619
C     -0.17268343    -2.17545173     1.33053783
H      0.10580367     2.09390586     0.88093634
H     -0.14227202     2.07071983    -0.94161326
H     -0.58043955    -0.40659668    -0.87078791
H      0.04685859    -0.11120200     2.13214123
H     -2.31868401    -0.71446472     2.53203338
H     -2.60639361    -0.81142033     0.77398634
H      0.15923512    -2.60726211     0.37729341
H      0.48249796    -2.53726264     2.13142903
      17
Molecule       3521 -1640.33045980   C1CC11C2CC1C2
C     -0.01504171     1.51133831     0.01064997
C      1.31514864     0.75250547    -0.00681249
C      0.01820158     0.02431984     0.00200611
C     -0.57585009    -1.03874505     0.94654734
C     -1.82676494    -1.03854694     0.01440208
C     -0.59461914    -1.02819506    -0.94235930
C      0.04225695    -2.10476903    -0.01012469
H     -0.28755877     2.02621364     0.92705749
H     -0.30566124     2.03641121    -0.89433762
H      1.89698896     0.77985504    -0.92326157
H      1.91510377     0.76967483     0.89813123
H     -0.56091682    -1.03767013     2.03802054
H     -2.43051469    -1.95048347     0.01530774
H     -2.44660396    -0.13906767     0.02558485
H     -0.60137847    -1.01492781    -2.03383358
H      1.13199043    -2.18054894    -0.02137588
H     -0.43546774    -3.08859906    -0.01087304
      15
Molecule       3522 -1443.96643170   C1CC11C2CC1O2
C      0.00600701     1.55055225     0.01078072
C      1.31336948     0.75782315    -0.00684335
C      0.00559824     0.06132436     0.00228533
C     -0.59429748    -1.02946472     0.90013204
C     -1.86630954    -1.02846936     0.01486244
C     -0.61230561    -1.01925833    -0.89569103
O     -0.00653324    -2.04688340    -0.00957595
H     -0.26151769     2.06707222     0.92734617
H     -0.27975678     2.07748445    -0.89428022
H      1.89438752     0.75965457    -0.92344304
H      1.91265740     0.74924936     0.89787723
H     -0.48908622    -1.18862332     1.97396007
H     -2.42322926    -1.96614122     0.01511690
H     -2.50190535    -0.13982478     0.02628650
H     -0.52866851    -1.16618914    -1.97315265
      14
Molecule       3523 -1319.88961191   C1NC11C2CC1O2
C      0.00904987     1.55747100    -0.01029137
N      1.24691854     0.72567235     0.05291480
C     -0.03691890     0.08885975     0.01191163
C     -0.58819541    -1.03061095     0.90823328
C     -1.86501609    -1.05642570     0.03099935
C     -0.62611564    -1.00083081    -0.89803399
O      0.02510559    -2.01175459    -0.02756730
H     -0.18847502     2.13956054     0.88568281
H     -0.23212128     2.06427392    -0.94197261
H      1.71175004     0.69118357    -0.85090641
H     -0.46402686    -1.20234581     1.97633598
H     -2.38503288    -2.01432097     0.02474239
H     -2.53486516    -0.19346185     0.05893118
H     -0.55356325    -1.13763179    -1.97755437
      15
Molecule       3524 -1455.46366020   C1OC11C2CC1C2
C      0.02004816     1.51284146     0.01021221
O      1.19824407     0.66259390    -0.00636437
C     -0.07035758     0.06239086     0.00303198
C     -0.58938945    -1.02353810     0.95673079
C     -1.83143621    -1.09217211     0.01428212
C     -0.60856425    -1.01289082    -0.95210253
C      0.09623153    -2.04409984    -0.01039178
H     -0.12887563     2.07031110     0.93393476
H     -0.14733899     2.08055913    -0.90405917
H     -0.57749414    -1.02425959     2.04640220
H     -2.36764137    -2.04362774     0.01436116
H     -2.51556166    -0.24006237     0.02590744
H     -0.61856245    -1.00145563    -2.04173323
H      1.18733554    -2.05402335    -0.02140755
H     -0.32372080    -3.05323747    -0.01180179
      13
Molecule       3525 -1257.00500549   C1OC11C2CC1O2
C      0.02653227     1.55148360     0.01047994
O      1.19068994     0.68282577    -0.00628790
C     -0.06950380     0.09970811     0.00318942
C     -0.60415846    -1.02019283     0.91078760
C     -1.86752686    -1.07439230     0.01476380
C     -0.62260981    -1.00984584    -0.90605783
O      0.03950727    -1.99337981    -0.00983731
H     -0.11879783     2.10636350     0.93566596
H     -0.13748984     2.11683811    -0.90519105
H     -0.49306756    -1.18228064     1.98179232
H     -2.36283267    -2.04478049     0.01426755
H     -2.55901118    -0.22804886     0.02660625
H     -0.53331624    -1.15971371    -1.98087459
      17
Molecule       3526 -1639.22918069   CC1C2C3CC2C13
C     -0.15510627     1.60516207    -0.02276944
C     -0.03153435     0.08907875     0.00693538
C      1.18080365    -0.59557655    -0.66595569
C      2.13965133    -0.29470401     0.54168299
C      2.58388304    -1.76666266     0.65038754
C      1.08991093    -1.84069708     0.28226340
C      0.72960107    -0.59650551     1.16536476
H      0.79631933     2.09356182     0.21211839
H     -0.47399112     1.95505561    -1.01106496
H     -0.89703077     1.95419743     0.70425191
H     -0.99388297    -0.38367721    -0.23040651
H      1.46677864    -0.61444390    -1.72021996
H      2.73451370     0.60756882     0.68870362
H      3.29608698    -2.12388234    -0.10094615
H      2.86561308    -2.12476934     1.64624412
H      0.45582884    -2.71542654     0.12559254
H      0.49307734    -0.61645294     2.23179269
      16
Molecule       3527 -1510.22390152   CC1C2C3CC2N13
C     -0.14844666     1.59801485     0.03113563
C     -0.02210988     0.09018776    -0.05175839
C      0.88430015    -0.58539859    -1.08146446
C      2.13054543    -0.27159129    -0.19688417
C      2.60524764    -1.72615613    -0.14952352
C      1.07723609    -1.77433289    -0.09372297
N      1.02473677    -0.55269721     0.86538881
H      0.81244826     2.09990601    -0.11743175
H     -0.84244315     1.96835985    -0.73125484
H     -0.53626188     1.89412378     1.01137056
H     -1.00173023    -0.38631159     0.08703267
H      0.82631287    -0.62095637    -2.17564127
H      2.71960086     0.64526655    -0.16087237
H      3.08209108    -2.12143293    -1.05002669
H      3.13164306    -2.03177487     0.75856614
H      0.40381319    -2.61938374     0.06244950
      16
Molecule       3528 -1508.81263272   CC1C2C3CN2C13
C     -0.16870523     1.61063394    -0.01088233
C     -0.02052993     0.09885880     0.01470434
C      1.19660464    -0.56445566    -0.64785109
C      2.17313732    -0.24556342     0.52727140
C      2.53382875    -1.72347412     0.60286522
N      1.05192669    -1.82163355     0.25458779
C      0.77674999    -0.57539288     1.14170716
H      0.77700621     2.11444535     0.21464216
H     -0.50411069     1.95470816    -0.99508296
H     -0.90859543     1.94419001     0.72452853
H     -0.96297371    -0.41375236    -0.20953310
H      1.44677364    -0.67648073    -1.70558437
H      2.79172936     0.64532139     0.67784647
H      3.19138785    -2.13716820    -0.16933804
H      2.78047574    -2.14787191     1.58208777
H      0.53071803    -0.70035782     2.19896025
      15
Molecule       3529 -1444.65669212   CC1C2C3OC2C13
C     -0.14170368     1.60893360    -0.01606047
C     -0.04182766     0.09047209     0.00601464
C      1.15585421    -0.59453165    -0.69625730
C      2.10856673    -0.35360003     0.52026329
O      2.53481212    -1.74424684     0.62063762
C      1.11747264    -1.80912845     0.28126582
C      0.70838706    -0.59676596     1.17294850
H      0.81943208     2.08104878     0.21440566
H     -0.46105527     1.96845024    -1.00034299
H     -0.87207357     1.96638822     0.71799550
H     -1.01090171    -0.36682291    -0.22651944
H      1.43713150    -0.61504113    -1.74960626
H      2.84659122     0.42733610     0.69787093
H      0.64584467    -2.78483558     0.16719834
H      0.48219606    -0.61980276     2.23943290
      16
Molecule       3530 -1505.89471369   CN1C2C3CC2C13
C      0.02649363     1.53062653    -0.17480410
N      0.02737030     0.07792321    -0.03913661
C     -1.10116128    -0.50665176     0.74868875
C     -0.23860603    -1.73353598     1.17361064
C     -0.62213680    -1.59038702     2.65862854
C     -0.53304278    -0.13079991     2.17075957
C      0.66462535    -0.46339812     1.20056526
H      1.01620854     1.86110149    -0.50765797
H     -0.69599317     1.81915251    -0.94571748
H     -0.22353875     2.07736694     0.75011188
H     -2.13890014    -0.49690043     0.40892367
H     -0.06246403    -2.62358672     0.57049640
H     -1.61423024    -1.95147726     2.94616255
H      0.12550894    -1.90886086     3.39137110
H     -0.70116107     0.78285480     2.74026511
H      1.73637052    -0.40197737     1.40063207
      15
Molecule       3531 -1376.10504769   CN1C2C3NC2C13
C      0.03709473     1.53356689    -0.16788959
N      0.02904242     0.07890512    -0.04410304
C     -1.11932061    -0.49872052     0.71594147
C     -0.26039415    -1.71488278     1.18537847
N     -0.56796563    -1.58163069     2.64496170
C     -0.54796688    -0.16687526     2.15212219
C      0.66124329    -0.46616376     1.19384585
H      1.03469459     1.86315310    -0.47642450
H     -0.66827242     1.83181336    -0.95051157
H     -0.23025492     2.07142336     0.75761483
H     -2.15165839    -0.47922013     0.35819349
H     -0.09593733    -2.66316146     0.67500335
H     -1.53133084    -1.87495008     2.82856910
H     -0.73141363     0.68253434     2.81025443
H      1.72875518    -0.41409499     1.40879915
      14
Molecule       3532 -1309.64426481   CN1C2C3OC2C13
C      0.02793821     1.53774863    -0.16391458
N      0.03120152     0.08230231    -0.04483384
C     -1.11678884    -0.50099580     0.70912217
C     -0.25348494    -1.69987950     1.19436830
O     -0.62618341    -1.57257547     2.59445401
C     -0.54012001    -0.19287492     2.14387892
C      0.68242842    -0.45808902     1.18416831
H      1.01900966     1.87506554    -0.48401845
H     -0.69002652     1.83431311    -0.93530773
H     -0.23082688     2.06917793     0.76804563
H     -2.14901004    -0.48911480     0.35671795
H     -0.11534011    -2.68820609     0.76042060
H     -0.75012381     0.59335592     2.86825731
H      1.75242860    -0.39607435     1.38681220
      15
Molecule       3533 -1453.55979647   OC1C2C3CC2C13
O      0.24098417     1.42828207    -0.17585022
C      0.08251413     0.03656513    -0.06776191
C      0.06206784    -0.64220507     1.31658350
C     -1.45293997    -0.28226121     1.55426076
C     -1.81993391    -1.74201998     1.88154897
C     -0.77004615    -1.84912068     0.75827788
C     -1.32609167    -0.58533005     0.01369021
H     -0.34236045     1.85071862     0.46409075
H      0.75931995    -0.40181521    -0.80799670
H      0.83844423    -0.69573998     2.08176773
H     -1.84320175     0.63007527     2.00988838
H     -1.52675683    -2.11498344     2.86821080
H     -2.83825436    -2.06124948     1.63727020
H     -0.35647941    -2.73725766     0.27887634
H     -2.13980379    -0.57371736    -0.71354499
      14
Molecule       3534 -1321.50356626   OC1C2C3CN2C13
O      0.01210897     1.48090718    -0.11997850
C      0.04837858     0.08054591    -0.02924739
C     -0.00106463    -0.57761432     1.35903713
C     -1.51087513    -0.24908491     1.57483307
C     -1.76805831    -1.72696455     1.84235637
N     -0.69926934    -1.82819163     0.75433435
C     -1.32154275    -0.58155983     0.06241387
H      0.91160016     1.81344102    -0.04228891
H      0.74610470    -0.38045608    -0.74105732
H      0.77301684    -0.69502362     2.12046984
H     -1.95105308     0.64768843     2.01738820
H     -1.44964303    -2.14519268     2.80322875
H     -2.73299299    -2.14960432     1.54251716
H     -2.09412093    -0.69891286    -0.69909829
      13
Molecule       3535 -1258.20480359   OC1C2C3OC2C13
O     -0.00574492     1.48212994    -0.06298002
C      0.06465279     0.07516394    -0.02990652
C      0.05856788    -0.61676211     1.35098063
C     -1.47486955    -0.36129571     1.52589792
O     -1.79392386    -1.75184731     1.82846233
C     -0.76634633    -1.81856784     0.79571147
C     -1.31110945    -0.59929103    -0.01098102
H      0.88095793     1.83381172     0.06330557
H      0.78442159    -0.31571047    -0.76199120
H      0.81323939    -0.64777013     2.13679503
H     -1.99891945     0.42752430     2.06031623
H     -0.43390066    -2.79474739     0.44602298
H     -2.09822370    -0.60443050    -0.76342379
      15
Molecule       3536 -1520.74974535   C1C2C3C=CC2C13
C     -0.06848627     1.56707600     0.00976957
C      1.45070115     1.28489423    -0.00538200
C      1.24819960     0.10782554     1.02176236
C      2.23202098    -0.98771104     0.64301801
C      2.22003706    -0.98050631    -0.69219557
C      1.22968846     0.11896329    -1.04137607
C      0.05166736     0.02653679     0.00037504
H     -0.47573271     2.02400018     0.91665772
H     -0.49188712     2.03371747    -0.88468832
H      2.27340529     2.00590155    -0.00887257
H      1.04776866     0.33545747     2.06989525
H      2.79371274    -1.60907336     1.32646081
H      2.76931798    -1.59439592    -1.39227632
H      1.01050427     0.35788466    -2.08322372
H     -0.75216738    -0.71545037     0.00358306
      14
Molecule       3537 -1388.35089498   C1C2C3C=CC2N13
C     -0.04512158     1.50550602     0.00972213
C      1.46787208     1.27213824    -0.00554322
C      1.21670134     0.10019779     0.99545261
C      2.13886535    -1.04736080     0.64343645
C      2.12647752    -1.04042805    -0.69092811
C      1.19804407     0.11063418    -1.01382081
N      0.01578897    -0.02373358     0.00120988
H     -0.49584168     1.91879169     0.91670654
H     -0.51257107     1.92815152    -0.88438939
H      2.29503067     1.99412240    -0.00947376
H      0.94401718     0.29680286     2.03312252
H      2.64074766    -1.70803086     1.33528575
H      2.61536480    -1.69382606    -1.39880272
H      0.90615739     0.31798080    -2.04415021
      13
Molecule       3538 -1324.69758946   O1C2C3C=CC2C13
O     -0.08830004     1.47231954     0.00938195
C      1.35909869     1.23642480    -0.00468642
C      1.23674721     0.06861794     1.03767234
C      2.23896197    -0.99776545     0.64425705
C      2.22713563    -0.99055324    -0.69314923
C      1.21822669     0.07991933    -1.05725677
C      0.05952787     0.01325215     0.00020403
H      2.02149333     2.10590301    -0.00585206
H      1.01898526     0.30413922     2.07773692
H      2.81891051    -1.61123405     1.31946477
H      2.79499572    -1.59664838    -1.38508352
H      0.98213220     0.32662759    -2.09070698
H     -0.84843425    -0.59530566     0.00494730
      17
Molecule       3539 -1665.87135021   C1C2C3CCC2C13
C     -0.07040368     1.56706089     0.00998218
C      1.44724960     1.27163983    -0.00534600
C      1.21978253     0.11931308     1.02719871
C      2.21819818    -1.00607940     0.75373723
C      2.20407104    -0.99772525    -0.80277340
C      1.20102120     0.13048956    -1.04597212
C      0.04375738     0.02509616     0.00063035
H     -0.47440461     2.02627992     0.91736693
H     -0.49071164     2.03599769    -0.88494029
H      2.27071139     1.98969664    -0.00892306
H      0.99274171     0.37990386     2.06335721
H      3.20825847    -0.79046444     1.16868686
H      1.88936006    -1.96200705     1.17439468
H      3.18646918    -0.77769163    -1.23331276
H      1.86744156    -1.94908903    -1.22760246
H      0.95529618     0.40221990    -2.07498198
H     -0.76647279    -0.70785932     0.00400715
      15
Molecule       3540 -1476.53668318   C1C2C3COC2C13
C     -0.06430343     1.56505937     0.00503625
C      1.45433816     1.28509438    -0.00566775
C      1.23352202     0.11358642     1.01293521
C      2.21232819    -0.98840846     0.63073623
O      2.14484655    -0.92179196    -0.80621946
C      1.21490553     0.12153925    -1.01293617
C      0.03787825     0.02417659     0.00239130
H     -0.46622733     2.02236703     0.91268066
H     -0.48790472     2.03520720    -0.88768468
H      2.27722327     2.00145253    -0.00732397
H      1.04857278     0.32808176     2.06617323
H      3.23902729    -0.79833246     0.96743786
H      1.90680235    -1.98426385     0.97502178
H      1.05281562     0.29683569    -2.07607719
H     -0.76893118    -0.71020236     0.01001826
      15
Molecule       3541 -1469.57823068   C1CC2C3OC2C13
C     -0.02850587     1.58372895    -0.00897899
C      1.50820158     1.86899515    -0.02269796
C      2.04882021     0.44431542     0.01269446
C      1.14297722    -0.48518544    -0.84865045
O      1.36026631    -1.61162858     0.06963092
C      1.15010409    -0.43834209     0.92902950
C     -0.02113418     0.06005753     0.03112210
H     -0.52742979     2.01731657     0.86323856
H     -0.53456759     1.97093912    -0.89872739
H      1.82615131     2.40910382    -0.91984748
H      1.83326503     2.45560790     0.84211500
H      3.12231867     0.25871997     0.01328192
H      1.17087441    -0.68683915    -1.92047242
H      1.18662684    -0.58327869     2.00972557
H     -0.95633893    -0.49841860     0.04958687
      13
Molecule       3542 -1278.52795277   C1OC2C3OC2C13
C     -0.00983259     1.57426875    -0.01434697
O      1.41301159     1.84392690    -0.03053424
C      1.97156519     0.55889959     0.00408912
C      1.15264782    -0.44597571    -0.86174655
O      1.45760081    -1.53474083     0.06874848
C      1.16306699    -0.39298198     0.93700185
C     -0.02692393     0.05614460     0.03047892
H     -0.46418914     2.04401033     0.86584961
H     -0.47450789     1.99153201    -0.91535260
H      3.05894373     0.57205209    -0.00259670
H      1.17850140    -0.65425416    -1.93094009
H      1.20136965    -0.53796407     2.01623131
H     -0.96669109    -0.49194319     0.05207002
      12
Molecule       3543 -1227.60806939   O=C1C2C3C1CN23
O      0.03194020     0.07173215    -0.06077192
C      0.00883036     1.26828568    -0.05492632
C     -1.07292164     2.30100766     0.09597029
C     -0.07375396     3.16190216     0.83196510
C      1.08407241     2.36856179     0.10438709
C      0.77064600     3.27540020    -1.09492113
N     -0.57365589     3.59692310    -0.47774279
H     -2.13884966     2.19665902     0.24115345
H     -0.17107907     3.68427052     1.77295748
H      2.08252185     2.12655375     0.45681788
H      1.35185657     4.19957840    -1.12071167
H      0.73343575     2.82268065    -2.09184097
      13
Molecule       3544 -1356.73132034   O=C1C2C3CC1C23
O      0.02824275     0.06921178    -0.00818389
C      0.00854920     1.26534533     0.06447460
C     -1.07231586     2.30101458     0.04430674
C     -0.46660580     3.57020141     0.66885622
C      0.92648721     3.21249810     1.19795940
C      1.08080510     2.36433884    -0.09713089
C     -0.09666213     3.21596160    -0.73214904
H     -2.13698025     2.18547699    -0.10362264
H     -1.13140784     4.35577018     1.00555968
H      1.58443644     4.08533353     1.19340757
H      1.01053564     2.68534519     2.15469986
H      2.04766995     2.14020035    -0.53822757
H     -0.24190729     3.66916886    -1.70001042
      12
Molecule       3545 -1235.08672725   O=C1C2C3CC1N23
O      0.01919476     0.05944007     0.01320636
C      0.00113453     1.25381586     0.08059995
C     -1.06048043     2.30520744     0.06866267
C     -0.44791552     3.52049991     0.70696115
C      0.95409100     3.19785969     1.20715863
C      1.04418143     2.36320114    -0.08718348
N     -0.11571831     3.22824528    -0.70973180
H     -2.11454522     2.22944318    -0.16426611
H     -1.07767689     4.36323088     0.97112695
H      1.58921878     4.08576520     1.15861283
H      1.09342201     2.68801589     2.16470875
H      1.96924689     2.20217191    -0.63389786
      12
Molecule       3546 -1229.33874051   O=C1C2C3CN1C23
O      0.05182297     0.06250540     0.16282169
C     -0.02276054     1.24526489     0.07621179
C     -1.08662079     2.28605541     0.00547614
C     -0.41966813     3.53480526     0.65433425
C      0.95535088     3.06086628     1.11795042
N      1.05563834     2.25293274    -0.17250681
C     -0.06660489     3.14547851    -0.72970230
H     -2.15630962     2.20794172    -0.13200891
H     -1.03493669     4.35908531     0.99528693
H      1.70197175     3.85797037     1.11459168
H      1.04459137     2.46075652     2.02962233
H     -0.09357662     3.58651885    -1.71379717
      11
Molecule       3547 -1158.58077278   O=C1C2C3OC1C23
O      0.03052405     0.06506586    -0.02781908
C     -0.00365751     1.25660544     0.06845966
C     -1.08611659     2.29389915     0.04374473
C     -0.40874456     3.53748098     0.62787445
O      0.86503839     3.16177083     1.15851639
C      1.05164381     2.38905892    -0.06060767
C     -0.09405757     3.19820741    -0.77394714
H     -2.15389822     2.18664678    -0.08117667
H     -0.95626544     4.35258051     1.08205993
H      2.08509816     2.23720324    -0.35724557
H     -0.22265804     3.64855735    -1.74601237
      12
Molecule       3548 -1235.01330864   O=C1C2CC3C2N13
O     -0.03072513     0.06766729     0.05530583
C     -0.08686459     1.25524924     0.06193556
C     -1.16573422     2.31965761    -0.08551357
C     -0.95263685     3.14428383     1.21973175
C      0.43577159     3.46228780     0.65231895
C      0.02280534     3.14608470    -0.71896099
N      1.00875756     2.22529073    -0.00379604
H     -2.15043984     2.10694707    -0.49067330
H     -1.57545702     4.04150427     1.24234826
H     -1.02823663     2.60757284     2.17051693
H      1.17239621     4.16903438     1.01059757
H      0.22864806     3.53537280    -1.70430917
      16
Molecule       3549 -1528.56412077   CC1C2C3C1CN23
C     -0.16000208     1.46390431     0.03983332
C      0.05606162    -0.04471303     0.02445826
C      0.92489795    -0.51864011    -1.14422561
C      2.16541851    -0.44087532    -0.33896095
C      1.22554542    -0.53968158     0.92718636
C      1.23674069    -2.04976478     0.64963797
N      1.66123156    -1.77683722    -0.76547805
H      0.78829254     1.99992955    -0.07757523
H     -0.82268863     1.77682155    -0.77440502
H     -0.61715586     1.78505363     0.98176999
H     -0.89805462    -0.56728349     0.17181577
H      0.78238023    -0.35376164    -2.20495716
H      3.16551720    -0.07626416    -0.53163404
H      1.38163059    -0.11309635     1.91713098
H      2.04741992    -2.58546433     1.15030732
H      0.29792643    -2.60621136     0.76221598
      17
Molecule       3550 -1654.51593886   CC1C2C3CC1C23
C     -0.00964111     1.59129547     0.03238106
C      0.09859114     0.07202563    -0.00684648
C      0.81256894    -0.64823375    -1.15250966
C      2.30067047    -0.77745162    -0.77848872
C      2.49529235    -0.14233446     0.59600491
C      1.08328338    -0.69763362     0.93123804
C      1.28106292    -1.75061828    -0.23616251
H      0.95484957     2.07825640    -0.13512215
H     -0.69552644     1.94824442    -0.74423445
H     -0.39919540     1.93432040     0.99801358
H     -0.89705237    -0.37172639     0.11311170
H      0.49560192    -0.73887587    -2.18449857
H      3.04544787    -0.96073242    -1.54277737
H      3.26725200    -0.67171500     1.16208106
H      2.66461302     0.93710677     0.67851573
H      0.80356523    -0.91736309     1.96015370
H      1.19759496    -2.82583990    -0.29391404
      16
Molecule       3551 -1535.92794439   CC1C2C3CC1N23
C     -0.03522032     1.60481210     0.03819548
C      0.10661836     0.08986932    -0.01190906
C      0.86788238    -0.61444303    -1.12415563
C      2.30669843    -0.74291520    -0.73128265
C      2.50331603    -0.12882240     0.64162538
C      1.08800866    -0.67533649     0.91016351
N      1.29769548    -1.73816197    -0.22172430
H      0.92655710     2.11199379    -0.07841035
H     -0.69297758     1.95797862    -0.76335143
H     -0.47425716     1.92618634     0.98936488
H     -0.87677992    -0.38551658     0.07881959
H      0.53695071    -0.81163030    -2.13834659
H      3.06673226    -1.03704845    -1.44663603
H      3.24934548    -0.69091404     1.20947401
H      2.69451372     0.94388812     0.74492342
H      0.78728007    -1.00266244     1.90377412
      16
Molecule       3552 -1522.42582314   CC1C2C3CN1C23
C     -0.04252504     1.59731902     0.02529852
C      0.08561278     0.08582679    -0.05103489
C      0.80811363    -0.62410205    -1.18689798
C      2.29349790    -0.70156802    -0.76851530
C      2.37792477    -0.04532461     0.59731911
N      1.01730698    -0.62811923     0.93078055
C      1.27772809    -1.64983446    -0.20308425
H      0.86880714     2.11710298    -0.27956529
H     -0.84892693     1.93420715    -0.63492761
H     -0.29412834     1.90565711     1.04606950
H     -0.89888095    -0.36962203     0.10172476
H      0.51129801    -0.77268919    -2.21840386
H      3.06840682    -0.90615327    -1.49718734
H      3.12291073    -0.52373024     1.23879896
H      2.46421953     1.04140476     0.69385659
H      1.19368562    -2.72360681    -0.11945503
      15
Molecule       3553 -1462.10020034   CC1C2C3OC1C23
C      0.03521513     1.57202620     0.03646658
C      0.07622979     0.05333081    -0.01848189
C      0.78777364    -0.67213445    -1.16748451
C      2.25139681    -0.79074010    -0.70497296
O      2.37875364    -0.12076105     0.54950892
C      1.08915546    -0.70775201     0.89087380
C      1.25299629    -1.79125466    -0.23922595
H      1.04755584     1.98058055    -0.00500386
H     -0.53848600     1.97896381    -0.80329451
H     -0.43871382     1.92077017     0.96109659
H     -0.91803779    -0.38547194     0.11939102
H      0.49750362    -0.74254631    -2.20839508
H      3.11140512    -0.85733730    -1.35767418
H      0.94727653    -0.84601031     1.96090286
H      1.18401434    -2.86870302    -0.28185449
      16
Molecule       3554 -1529.87373303   CC1C2CC3C2N13
C     -0.03481280     1.58031803    -0.01359124
C      0.07696112     0.06821209    -0.08163781
C      0.74873379    -0.67288830    -1.26019892
C      2.18533899    -0.08661147    -1.29809079
C      2.34382255    -0.69044139     0.09599042
C      1.25941566    -1.66959125    -0.14691486
N      1.04445848    -0.59779355     0.86198808
H      0.92648422     2.07774316    -0.16262390
H     -0.73305074     1.94874597    -0.77351665
H     -0.41458632     1.88119176     0.96817105
H     -0.89944430    -0.38333689     0.12690649
H      0.21651571    -0.90934725    -2.18011388
H      2.81010193    -0.62668560    -2.01448986
H      2.31070261     0.99045992    -1.44522445
H      3.23645676    -0.79043700     0.69901875
H      1.14625788    -2.72790497     0.04678146
      16
Molecule       3555 -1523.54216249   CN1C2C3CC1C23
C     -0.04264010     1.52807332     0.02363208
N      0.09479173     0.07912935    -0.01634351
C      0.78654827    -0.54296448    -1.13853297
C      2.31212875    -0.59486155    -0.84006903
C      2.49262092     0.01933726     0.54560590
C      1.09187952    -0.59285979     0.86686224
C      1.34818729    -1.63362075    -0.29193533
H      0.88079426     2.08919676    -0.18891328
H     -0.79441492     1.83058870    -0.71345177
H     -0.40802643     1.82597363     1.01239944
H      0.38231759    -0.57633099    -2.14322537
H      3.04687288    -0.72022925    -1.62544743
H      3.26978074    -0.50633089     1.10670840
H      2.63188151     1.10006249     0.65526247
H      0.78016242    -0.79322789     1.89120878
H      1.29674356    -2.71019102    -0.35386444
      14
Molecule       3556 -1339.97932756   OC1C2C3C1CN23
O      0.02126760     1.34044105     0.10195351
C      0.03195884    -0.06181008    -0.05723467
C     -1.40906937    -0.53892074    -0.20480769
C     -1.34531834    -0.44045156    -1.68113177
C      0.22190854    -0.54097883    -1.52692396
C     -0.01223268    -2.05116800    -1.39940947
N     -1.45003649    -1.78355208    -1.04522382
H      0.93048664     1.65148750     0.04772652
H      0.66817723    -0.54448104     0.70031769
H     -2.23930644    -0.37351172     0.46853150
H     -2.02462304    -0.06079049    -2.43159167
H      0.99468170    -0.09821390    -2.15410039
H      0.01276364    -2.58862956    -2.35061385
H      0.56113164    -2.60565303    -0.64577170
      15
Molecule       3557 -1470.81128679   OC1C2C3CC1C23
O     -0.05839788     1.47251713    -0.09831428
C     -0.02280354     0.06318437    -0.09608503
C     -1.36364717    -0.63995057    -0.11295878
C     -1.78943068    -0.79262457    -1.57816427
C     -0.71389641    -0.13198619    -2.43946307
C      0.30021574    -0.70603488    -1.41496184
C     -0.79652131    -1.75361204    -0.97221586
H      0.84417635     1.79936735    -0.02726903
H      0.59551843    -0.32162248     0.72707719
H     -2.08040178    -0.72276126     0.69352949
H     -2.82619731    -0.98174724    -1.82522653
H     -0.62415779    -0.62612977    -3.41058752
H     -0.73231858     0.95518321    -2.56193754
H      1.32930191    -0.92259102    -1.69598039
H     -0.79462720    -2.82405295    -0.83481750
      14
Molecule       3558 -1350.88606964   OC1C2C3CC1N23
O     -0.03422426     1.48847173    -0.06957057
C     -0.02728431     0.08136172    -0.08456374
C     -1.36954380    -0.60293842    -0.16075110
C     -1.74830876    -0.74306413    -1.59745117
C     -0.66711542    -0.11087704    -2.45642752
C      0.28229037    -0.68728028    -1.39278478
N     -0.80115237    -1.73795301    -0.98403618
H      0.85326298     1.79840370     0.13606164
H      0.55759850    -0.33539262     0.74539724
H     -2.06947825    -0.78853606     0.64542646
H     -2.75136859    -1.03557877    -1.88676812
H     -0.56562412    -0.63730625    -3.40839603
H     -0.66861464     0.97140642    -2.61003195
H      1.28985413    -1.02037007    -1.63510517
      13
Molecule       3559 -1279.96306692   OC1C2C3OC1C23
O      0.09049320     1.40003233    -0.00435614
C     -0.00622840     0.00996761    -0.00229127
C     -1.37830044    -0.67495411    -0.07296494
C     -1.67457796    -0.73949432    -1.57304008
O     -0.61548275    -0.05762566    -2.26343704
C      0.29386768    -0.72952990    -1.33592867
C     -0.80406474    -1.78191206    -0.96401027
H     -0.27682450     1.67903056    -0.85477533
H      0.59284740    -0.38063142     0.82368195
H     -2.14564157    -0.74765119     0.68630089
H     -2.65851074    -0.77045713    -2.02020179
H      1.29305925    -0.87667171    -1.73872340
H     -0.83757868    -2.85958887    -0.91211007
      17
Molecule       3560 -1660.76216811   C1C2C1C1CC2C1
C     -0.01824872     1.52754984     0.01809519
C      1.30815235     0.81211871    -0.06395185
C      0.01050636     0.02033694    -0.05531283
C      0.12488553    -0.69346267    -1.41799313
C      1.61953658    -1.17157478    -1.35453890
C      1.87735764     0.37583746    -1.42965544
C      0.65325047     0.40082808    -2.38500007
H     -0.26195845     1.93761809     0.99392756
H     -0.39272193     2.13234931    -0.79904162
H      1.97715306     0.83131932     0.78895302
H     -0.30426348    -0.56074027     0.80413254
H     -0.68625116    -1.36401650    -1.70317048
H      1.94446985    -1.69424337    -0.45027779
H      1.94339553    -1.71209689    -2.24881034
H      2.84184658     0.78871350    -1.72665004
H      0.90293887    -0.01903660    -3.36161648
H      0.08932930     1.32349386    -2.52658860
      15
Molecule       3561 -1474.35859782   C1C2C1C1CC2O1
C     -0.00853040     1.51100809    -0.05710564
C      1.31827720     0.79649531    -0.03176098
C      0.02220332     0.00453824    -0.02255607
C      0.19348148    -0.70357405    -1.38743495
C      1.65466433    -1.22555236    -1.31967917
C      1.85610897     0.31236697    -1.39924342
O      0.67504609     0.36675584    -2.25522796
H     -0.30180620     2.00168627     0.86512532
H     -0.31891807     2.00839256    -0.96735512
H      1.98436329     0.86382341     0.81929709
H     -0.33278255    -0.55205373     0.83575282
H     -0.63687998    -1.27404298    -1.80332492
H      1.98503301    -1.75578255    -0.42221678
H      1.96036016    -1.73646775    -2.23446704
H      2.73823650     0.78831132    -1.82729462
      16
Molecule       3562 -1534.44137446   C1C2C3CC(C3)N12
C      0.02292952     1.47404062    -0.04922590
C      1.29588847     0.71913170     0.07450990
C      1.83661365     0.32170500     1.45554575
C      1.43527529    -1.19952607     1.42803312
C      0.00887535    -0.56932377     1.43255338
C      0.61064335     0.49520561     2.39153520
N     -0.01450074     0.00348943     0.04495018
H     -0.34448287     2.09250939     0.76143712
H     -0.25642995     1.83728026    -1.03491161
H      1.94634412     0.59653139    -0.78781915
H      2.83468057     0.66253368     1.72887288
H      1.70704392    -1.78137420     0.54440737
H      1.68675203    -1.73398213     2.34654893
H     -0.89359413    -1.13337746     1.66464344
H      0.79934341     0.07111579     3.37891060
H      0.14156169     1.47235799     2.50877499
      15
Molecule       3563 -1474.74326112   C1C2CC1C1OC21
C     -0.06026454     1.59030440    -0.04047174
C      1.48483342     1.42544331    -0.01363159
C      1.22117528     0.19315926     0.92516853
C     -0.03503639     0.03679466    -0.00588756
C      0.68003869    -0.31109936    -1.33135645
O      0.71203694     0.73231927    -2.31916778
C      1.75956909     0.67522476    -1.33685368
H     -0.43652751     2.00734019     0.89499456
H     -0.51092837     2.07874847    -0.90210925
H      2.15543359     2.23836869     0.26246176
H      1.95955283    -0.61499528     0.92454962
H      0.96886155     0.47503632     1.95081698
H     -0.90349033    -0.55645874     0.27804558
H      0.75276894    -1.32776322    -1.70237282
H      2.76347790     0.50934427    -1.71261744
      14
Molecule       3564 -1345.14498551   C1C2OC1C1NC21
C     -0.07856566     1.61310549    -0.03361328
C      1.44790696     1.37465549    -0.01858260
O      1.19928747     0.20004144     0.83662424
C     -0.00031437     0.07020939    -0.01013904
C      0.64675607    -0.30607257    -1.36447466
N      0.65110670     0.78791382    -2.36583811
C      1.74601870     0.68405748    -1.37088317
H     -0.41673945     1.99478142     0.92871990
H     -0.54012754     2.12007597    -0.87779256
H      2.17550569     2.07353981     0.39154236
H     -0.76852734    -0.57821838     0.40870699
H      0.75890151    -1.33865223    -1.67072562
H      0.98492699     0.41156231    -3.25234494
H      2.75930811     0.46315795    -1.68238761
      13
Molecule       3565 -1281.82112246   C1C2OC1C1OC21
C     -0.07636082     1.61017779    -0.05117333
C      1.44994463     1.37328471    -0.01430844
O      1.19644849     0.20319770     0.84502942
C      0.00100481     0.06775468    -0.00608781
C      0.66291258    -0.30986462    -1.35839189
O      0.68858636     0.74684248    -2.33145273
C      1.74832083     0.66811645    -1.36455260
H     -0.42949936     2.00809140     0.89901714
H     -0.52574915     2.10352251    -0.91026643
H      2.17720927     2.07388054     0.39244924
H     -0.76875244    -0.58050404     0.40916427
H      0.71881584    -1.32570513    -1.73174910
H      2.75050939     0.50490211    -1.74327706
      17
Molecule       3566 -1650.55133403   C1C2C1C1CCC21
C      0.01509084     1.46825661    -0.06526700
C      1.33395859     0.75744760     0.04719406
C      0.01342807    -0.02930272     0.05564839
C      0.41320886    -0.73288416    -1.26260701
C      0.01548945    -0.08938501    -2.62618337
C      1.36047917     0.71193089    -2.63479304
C      1.74991975     0.06350090    -1.27116267
H     -0.29137506     1.99232129     0.83500296
H     -0.29006367     1.97063893    -0.97779007
H      2.01067084     0.96468491     0.86821481
H     -0.48318026    -0.52111160     0.88418086
H      0.41104426    -1.82166318    -1.20544364
H     -0.05921766    -0.81576767    -3.43925787
H     -0.90087227     0.50706303    -2.62110290
H      2.02712778     0.42723876    -3.45261492
H      1.27222682     1.80175031    -2.63500727
H      2.70894360    -0.45262209    -1.22014937
      15
Molecule       3567 -1463.37467207   C1C2C1C1OCC21
C     -0.00138434     1.45543415    -0.08258651
C      1.32991876     0.77003517     0.04642674
C      0.01764038    -0.03824421     0.05063804
C      0.44392404    -0.69054470    -1.28323031
O      0.02970804    -0.02229255    -2.50281767
C      1.30883259     0.65877944    -2.61176881
C      1.77672972     0.07655514    -1.26311857
H     -0.32159024     1.98783151     0.80718009
H     -0.32552790     1.90744829    -1.01341095
H      1.99492352     0.98354819     0.87428039
H     -0.47400204    -0.55481737     0.86618920
H      0.35974928    -1.77795412    -1.34570452
H      1.87415621     0.29534504    -3.47895770
H      1.19782847     1.74717619    -2.68319501
H      2.73922114    -0.43016386    -1.22073520
      14
Molecule       3568 -1335.67147505   C1C2C3OCC3N12
C      0.09464386     1.47502786     0.03091636
C      1.32109931     0.66732077    -0.04250785
C      1.65855035     0.04000785     1.32099772
O      1.31609114     0.83125727     2.48462787
C      0.02647109     0.16749797     2.59885166
C      0.27694991    -0.61311919     1.30095668
N     -0.06211883     0.00776497    -0.04639706
H     -0.13186822     2.01824657     0.94177135
H     -0.23562725     1.96100906    -0.88180329
H      1.96409543     0.63408315    -0.91657081
H      2.61340086    -0.47975350     1.41687790
H     -0.01194864    -0.46913272     3.49176531
H     -0.81373161     0.87058886     2.62232487
H      0.09118416    -1.68505494     1.28221437
      15
Molecule       3569 -1464.62655346   C1CC2C3OC3C12
C     -0.03453805     1.53250025     0.06935868
C      1.52779099     1.55366741     0.05450900
C      1.54931728    -0.00096750    -0.03448088
C      1.52756415    -0.77805825     1.30555331
O      0.78887116    -0.00438843     2.25866531
C      0.05285946    -0.79786888     1.31985805
C     -0.01564955    -0.02217886    -0.01942610
H     -0.49645613     1.93615620     0.97191337
H     -0.48757977     2.00587503    -0.80479919
H      1.95112361     2.03900515    -0.82794057
H      1.99569953     1.96983450     0.94825638
H      2.11667367    -0.47741791    -0.83406386
H      2.25972037    -1.47067477     1.70684738
H     -0.65249397    -1.50981498     1.73509155
H     -0.58514963    -0.51410235    -0.80804094
      14
Molecule       3570 -1335.78191672   C1OC2C3NC3C12
C      0.01070340     1.51920191     0.08863259
O      1.46351879     1.51675429     0.05488733
C      1.50104045     0.08491977    -0.02342978
C      1.56834825    -0.70055587     1.31581115
N      0.76041175     0.04625673     2.30625897
C      0.07629266    -0.82173203     1.32749900
C     -0.03853545    -0.02497976     0.00480213
H     -0.37559235     1.96681626     1.00787765
H     -0.39904417     2.03183390    -0.78974995
H      2.13369115    -0.29916132    -0.82800993
H      2.33664737    -1.39144958     1.64216764
H      0.81822917    -0.46980965     3.18324376
H     -0.55587065    -1.63870558     1.65270126
H     -0.60698460    -0.49363465    -0.79592166
      13
Molecule       3571 -1273.72876035   C1OC2C3OC3C12
C      0.01064072     1.51140839     0.08519404
O      1.46341787     1.51000496     0.05212765
C      1.50270704     0.08060486    -0.03734557
C      1.55973120    -0.69196578     1.31770800
O      0.76438189     0.02825021     2.25966084
C      0.08484596    -0.80910152     1.32680159
C     -0.03874489    -0.03120094    -0.00921589
H     -0.37753977     1.95359825     1.00675281
H     -0.39916262     2.03053228    -0.78861234
H      2.13929492    -0.30403410    -0.83817500
H      2.33871007    -1.33226579     1.71694689
H     -0.56674032    -1.57659484     1.72838064
H     -0.60940698    -0.50355909    -0.80593706
      17
Molecule       3572 -1633.51633448   CC1C2C3CC3C12
C     -0.20771005     1.60244036    -0.06946600
C      0.10417516     0.10817354     0.02874393
C      1.35183636    -0.66535622    -0.32757591
C      2.70967575    -0.11864193     0.19474392
C      2.63859726     1.15404595     0.99602796
C      2.17464257    -0.13693806     1.61645037
C      0.81397495    -0.68372398     1.10162521
H      0.46396011     2.12463776    -0.75648985
H     -1.22452382     1.73935779    -0.45053301
H     -0.16024996     2.10331842     0.90146442
H     -0.74908197    -0.48548902    -0.29997819
H      1.32314100    -1.46706217    -1.05587440
H      3.65193637    -0.50942301    -0.16730193
H      3.60781974     1.48037949     1.36496757
H      1.97568174     1.97151782     0.75708960
H      2.64779160    -0.54378213     2.50089948
H      0.31906932    -1.50134394     1.61205691
      16
Molecule       3573 -1507.61597216   CC1C2C3CC3N12
C     -0.07234547     1.60288245    -0.00555488
C      0.04276925     0.08774708    -0.13220263
C      0.53650323    -0.77962897    -1.23007507
C      1.83037027    -0.38903266    -1.96606995
C      2.44000007     0.90310155    -1.49661163
C      2.47943353    -0.31046440    -0.60510568
N      1.22915444    -0.77374955     0.11767055
H     -0.15664410     2.10485625    -0.97287988
H     -0.97380148     1.84408939     0.56466877
H      0.77510943     2.03199571     0.53483184
H     -0.78557898    -0.40853098     0.37369933
H     -0.02358422    -1.65675695    -1.54440753
H      2.16276625    -0.90857796    -2.85461571
H      3.40872734     1.09608050    -1.95123502
H      1.87596879     1.80105089    -1.30090150
H      3.40908104    -0.73086677    -0.24380224
      16
Molecule       3574 -1508.04769868   CC1C2C3CN3C12
C     -0.01929361     1.60956586     0.05065167
C      0.11528123     0.09396108    -0.07622420
C      0.46931696    -0.74611399    -1.27364822
C      1.79019210    -0.35549636    -1.96668481
C      2.57431692     0.74305147    -1.35500821
N      2.59687099    -0.58688720    -0.71819608
C      1.29003584    -0.86309388    -0.00241026
H      0.16191821     2.12875957    -0.89288003
H     -1.04007972     1.85674089     0.35884527
H      0.65457906     2.02473553     0.80748668
H     -0.69362265    -0.40922155     0.45496207
H     -0.20907598    -1.46299526    -1.71861851
H      2.09322659    -0.81813002    -2.90084997
H      3.52453054     0.96844137    -1.83360674
H      2.12179331     1.58631812    -0.85729245
H      1.32520248    -1.65257896     0.73850739
      16
Molecule       3575 -1509.59325450   CC1C2C3NC3C12
C     -0.08137175     1.62664348    -0.05006967
C      0.14073624     0.11758218     0.03165231
C      1.38953620    -0.69782537    -0.21575913
C      2.67746819    -0.16709606     0.47440800
N      2.37639289     1.11006924     1.17286801
C      2.01692231    -0.19308721     1.79107993
C      0.70208677    -0.72483565     1.15452593
H      0.69827798     2.12178569    -0.63040077
H     -1.04564561     1.82811159    -0.53028817
H     -0.08880643     2.09080372     0.93700838
H     -0.69656302    -0.43245456    -0.39922438
H      1.42598834    -1.48697953    -0.95689702
H      3.68906672    -0.42716718     0.19161233
H      3.24494152     1.41320621     1.61458342
H      2.39932454    -0.47792435     2.76245956
H      0.14240054    -1.53740264     1.60158810
      15
Molecule       3576 -1449.31469491   CC1C2C3OC3C12
C     -0.03635329     1.62035588    -0.02820803
C      0.14201086     0.10373761     0.03010869
C      1.38555540    -0.71702002    -0.21793442
C      2.66314617    -0.15983541     0.48233382
O      2.34790996     1.06201063     1.16494088
C      2.00614522    -0.18706909     1.78238967
C      0.69397746    -0.74569777     1.15052726
H      0.75650890     2.10217653    -0.60250833
H     -0.99250913     1.85938656    -0.50581096
H     -0.03525113     2.06941443     0.96623890
H     -0.70436293    -0.42415352    -0.40872042
H      1.42944719    -1.50779552    -0.95642325
H      3.69284792    -0.32159818     0.18745566
H      2.38243631    -0.37590777     2.78046326
H      0.13902365    -1.56131392     1.59708576
      16
Molecule       3577 -1504.43198912   CN1C2C3CC3C12
C     -0.08074985     1.55679555    -0.03152646
N      0.17401578     0.12177057     0.03023211
C      1.29563097    -0.66487553    -0.38420175
C      2.71581923    -0.22381393     0.12178226
C      2.73859692     1.02361360     0.96202701
C      2.20572927    -0.25263833     1.55351631
C      0.79117721    -0.69346064     1.03177281
H      0.59926753     2.06333956    -0.72428143
H     -1.10365900     1.71925540    -0.39259171
H      0.00196013     2.02949020     0.95266760
H      1.17180553    -1.39161036    -1.18119399
H      3.62014394    -0.67458803    -0.26622882
H      3.73074939     1.28540376     1.32076747
H      2.11929278     1.88350036     0.75868329
H      2.66691102    -0.72843896     2.40936545
H      0.20078691    -1.44663806     1.54444795
      15
Molecule       3578 -1380.11859825   CN1C2C3NC3C12
C     -0.21350944     1.57447286    -0.08269718
N      0.16432890     0.16673173     0.04227736
C      1.38152675    -0.49976670    -0.30064488
C      2.69955782     0.16781285     0.24709286
N      2.34652530     1.44133845     0.92138577
C      2.16045648     0.14492315     1.61843604
C      0.82987175    -0.52321740     1.10265368
H      0.45672158     2.11059911    -0.75715723
H     -1.23433544     1.62323545    -0.48295325
H     -0.18752570     2.08330655     0.88267531
H      1.38632311    -1.27177828    -1.06370376
H      3.70163294    -0.03176536    -0.10881771
H      3.21677634     1.84336227     1.27021025
H      2.65428680    -0.07622300     2.55539055
H      0.32267707    -1.31699773     1.64205181
      14
Molecule       3579 -1319.17550613   CN1C2C3OC3C12
C     -0.16207723     1.57863193    -0.06288794
N      0.16250098     0.15310173     0.03964719
C      1.37674147    -0.52001827    -0.30317651
C      2.68691491     0.17060885     0.25462306
O      2.32562260     1.38648705     0.91719228
C      2.15114393     0.14622300     1.60945823
C      0.82234960    -0.54532284     1.09878317
H      0.52630108     2.10007431    -0.73134981
H     -1.17890979     1.67227049    -0.46260504
H     -0.12203628     2.07073410     0.91118840
H      1.38477663    -1.29170710    -1.06585581
H      3.69876021     0.07011075    -0.11807837
H      2.63580511     0.02175070     2.56989878
H      0.31631328    -1.34048606     1.63626834
      15
Molecule       3580 -1450.22772119   OC1C2C3CC3C12
O     -0.05041981     1.49396018    -0.15902432
C     -0.11864096     0.10449529     0.01975860
C     -0.47510304    -0.65512138     1.26743205
C     -1.68030523    -0.13357045     2.09493183
C     -2.32152654     1.13231381     1.58243262
C     -2.56424212    -0.16976005     0.86482030
C     -1.37941324    -0.69059588     0.00738785
H      0.69548124     1.81515568     0.36006776
H      0.66570915    -0.42451548    -0.52984065
H      0.17297979    -1.43685485     1.64651457
H     -1.89506601    -0.52959547     3.07885510
H     -3.16874312     1.45328205     2.18337449
H     -1.75001496     1.92839518     1.13031736
H     -3.55180971    -0.60128257     0.76890147
H     -1.51552444    -1.50335221    -0.69604322
      14
Molecule       3581 -1324.06694244   OC1C2C3CN3C12
O      0.11485708     1.45271281     0.15706926
C     -0.04555597     0.07147141    -0.01759854
C     -1.34704613    -0.64774348     0.05861008
C     -2.46943110    -0.07911223    -0.82800106
C     -2.13844018     1.13169481    -1.60791426
N     -1.65085146    -0.19166124    -2.08003501
C     -0.50389612    -0.69051856    -1.23268807
H      0.90642956     1.71635051    -0.32584264
H      0.72805797    -0.51012883     0.49230833
H     -1.53510635    -1.42473023     0.78872692
H     -3.46841829    -0.50195070    -0.79396927
H     -2.92195740     1.50557349    -2.26211006
H     -1.45149435     1.86777367    -1.22032684
H      0.08680169    -1.49033752    -1.66468360
      14
Molecule       3582 -1330.06467795   OC1C2C3NC3C12
O      0.10963890     1.43089522    -0.05584909
C     -0.05879836     0.06209947     0.03487322
C     -0.43428697    -0.75712136     1.24704766
C     -1.62037042    -0.18501294     2.06397121
N     -2.03503164     1.12875487     1.48454456
C     -2.48180901    -0.15825179     0.87000032
C     -1.34472113    -0.72873543    -0.01489625
H     -0.61596314     1.80315895     0.47604692
H      0.72031630    -0.43863229    -0.53847347
H      0.17194135    -1.57395525     1.61978778
H     -1.84899244    -0.42458754     3.09388246
H     -2.80624232     1.48221284     2.04886005
H     -3.53609245    -0.37217331     0.75552794
H     -1.52442671    -1.52105924    -0.73155099
      13
Molecule       3583 -1267.36455931   OC1C2C3OC3C12
O      0.11322041     1.41942431    -0.05750703
C     -0.05932824     0.04900843     0.03401878
C     -0.43232561    -0.76715259     1.24699226
C     -1.61637985    -0.17218065     2.05741253
O     -2.02176993     1.09173900     1.48264454
C     -2.47124149    -0.14322637     0.87846584
C     -1.34681678    -0.73623024    -0.01415468
H     -0.59913487     1.80796331     0.46856392
H      0.71918410    -0.44742457    -0.54267932
H      0.16757171    -1.58736887     1.62172830
H     -1.83383178    -0.32614183     3.10684185
H     -3.53953950    -0.26837280     0.75449016
H     -1.53536623    -1.52978869    -0.72673628
      15
Molecule       3584 -1424.08128414   C1C2C3NC3CN12
C      0.09933658     1.54925590     0.08184064
C      1.27512125     0.64673656    -0.01956984
C      2.00679770     0.29477651     1.25451941
N      1.43749408     0.90587992     2.47702172
C      1.06731245    -0.47550834     2.11155412
C     -0.25305663    -0.58373977     1.35648350
N     -0.09813039     0.09271823     0.04547626
H     -0.03142738     2.07063118     1.02444789
H     -0.26396005     2.06910371    -0.80107331
H      1.81382310     0.51957709    -0.95439760
H      3.06880286     0.08004289     1.21403162
H      2.13375663     0.88712432     3.21863983
H      1.39406496    -1.29542059     2.74486847
H     -0.47732598    -1.63877514     1.16348225
H     -1.09234834    -0.15558821     1.91386259
      14
Molecule       3585 -1362.53139036   C1C2C3OC3CN12
C      0.10372462     1.54590760     0.08631411
C      1.27602255     0.63829859    -0.02725369
C      1.99762620     0.29447537     1.25315511
O      1.42882411     0.88536720     2.43090967
C      1.06763220    -0.46321187     2.10541781
C     -0.24842964    -0.59049994     1.35310854
N     -0.10070502     0.09298396     0.04671928
H     -0.01746259     2.06703802     1.03043546
H     -0.26089714     2.07072281    -0.79284387
H      1.81431870     0.50903365    -0.96175726
H      3.07543535     0.16185817     1.26326763
H      1.37700371    -1.21926490     2.82462179
H     -0.45678930    -1.64963815     1.16174233
H     -1.09250912    -0.17740473     1.91501155
      17
Molecule       3586 -1673.20568088   C1C2CC3CC3C12
C     -0.05814738     1.47955091     0.07136045
C      1.30207126     0.82860032     0.03217850
C      2.04234369     0.52883697     1.34157748
C      1.22369384    -0.53198748     2.08779702
C     -0.15453274    -0.19354438     2.59908921
C     -0.00021016    -0.86194343     1.25366017
C      0.04801758    -0.02465997    -0.01131071
H     -0.40408777     1.94712724     0.98609421
H     -0.37815117     2.00031192    -0.82557955
H      1.90398835     0.98434647    -0.85697597
H      3.03117002     0.11930469     1.10821677
H      2.21057080     1.42965456     1.94423002
H      1.77183090    -1.30978590     2.60907673
H     -0.53964015    -0.80334565     3.41021875
H     -0.46774304     0.84272605     2.65461262
H     -0.35120278    -1.88246688     1.15068456
H     -0.27195573    -0.50639945    -0.92826897
      15
Molecule       3587 -1490.64121352   C1C2CC3OC3C12
C     -0.08230432     1.44390911     0.11882440
C      1.29754226     0.84466514     0.04603709
C      2.05348243     0.50652666     1.33657605
C      1.21028210    -0.54058430     2.05295374
O     -0.10301481    -0.10177098     2.42932846
C      0.03817448    -0.87046361     1.22391083
C      0.07018200    -0.05016951    -0.04588475
H     -0.44757173     1.79963497     1.07408672
H     -0.42030489     2.00536295    -0.74559866
H      1.88880821     1.05668260    -0.83799255
H      3.02930847     0.06934633     1.09476143
H      2.23687036     1.38106182     1.97052652
H      1.67615097    -1.23645288     2.74778147
H     -0.44934477    -1.84129987     1.23490731
H     -0.22892947    -0.52985978    -0.96997819
      15
Molecule       3588 -1423.72234872   C1C2NC2C2NC12
C     -0.01925225     1.53491783    -0.04330241
C      1.44206634     1.97973213     0.06046495
N      2.08211447     1.71562276     1.36232567
C      2.30587037     0.77884309     0.24176475
C      1.41355078    -0.44578184     0.24481419
N      0.45592795    -0.51616615     1.36788340
C      0.00532461     0.00793890     0.06537539
H     -0.64325864     1.99152600     0.73069147
H     -0.42022509     1.82465078    -1.02093840
H      1.76887029     2.84227004    -0.51311584
H      2.89944143     2.31555007     1.45347955
H      3.29409811     0.70212643    -0.19889174
H      1.78832663    -1.36440356    -0.19374585
H      0.13550312    -1.47769622     1.46292555
H     -0.71695159    -0.56928714    -0.50461985
      14
Molecule       3589 -1362.57280599   C1C2NC2C2OC12
C     -0.00771977     1.51504964     0.10479904
C      1.43428799     1.99530322    -0.07527322
N      2.38828407     1.49440504     0.92967665
C      2.30415231     0.82483474    -0.38540364
C      1.42569889    -0.41149879    -0.38985598
O      0.81529320    -0.71538591     0.86424882
C      0.03995110     0.00182403    -0.09791705
H     -0.41551692     1.78096309     1.08479298
H     -0.64777973     1.96421295    -0.66313802
H      1.60966409     2.97203251    -0.51614298
H      3.20733958     2.09893918     0.93569609
H      3.14013548     0.88029713    -1.07382768
H      1.68577148    -1.26300238    -1.01279889
H     -0.83636158    -0.52483421    -0.47091519
      13
Molecule       3590 -1300.49329422   C1C2OC2C2OC12
C     -0.00915178     1.51584162     0.09569317
C      1.43231716     1.98755901    -0.08986125
O      2.36473361     1.48370525     0.86679969
C      2.29343607     0.83058732    -0.40037151
C      1.42090907    -0.41435945    -0.40111472
O      0.83059725    -0.70523658     0.86549124
C      0.03937615     0.00007475    -0.09105131
H     -0.41192551     1.79754285     1.07349032
H     -0.64682289     1.96321993    -0.67531450
H      1.63342754     2.99626461    -0.44457310
H      3.18358935     0.88000438    -1.02080397
H      1.67853343    -1.26745835    -1.02208409
H     -0.83997638    -0.53285624    -0.44668670
      15
Molecule       3591 -1481.31391277   C1C2OC3CC3C12
C     -0.02385699     1.50463190     0.06016945
C      1.29791899     0.78399151     0.02083079
O      1.98130163     0.54530350     1.22891389
C      1.31912146    -0.44920473     1.97448924
C      0.00399917    -0.11669222     2.62860266
C      0.03047039    -0.82010597     1.28364742
C      0.01656195    -0.01178698     0.00316478
H     -0.32652962     2.00643340     0.97108093
H     -0.32635937     2.01480570    -0.84894429
H      1.96693907     0.89924643    -0.82540658
H      2.00227771    -1.15694817     2.43207940
H     -0.27927036    -0.72083736     3.48478043
H     -0.30795056     0.91844776     2.69454007
H     -0.31236102    -1.84577135     1.22373266
H     -0.33537729    -0.51040707    -0.89161515
      19
Molecule       3592 -1797.80145101   CC1CC1C1CC1
C     -0.11920131     1.53237829    -0.08862691
C      0.01051880     0.02971921     0.03328095
C      1.33269800    -0.66146730    -0.20604061
C      0.73563949    -0.63818081     1.18328244
C      1.38203170     0.12814608     2.29469312
C      0.74379022     0.16768586     3.66273988
C      2.01851120    -0.61087343     3.44733202
H      0.79315099     2.04783200     0.22519085
H     -0.31544239     1.82242963    -1.12691146
H     -0.94244895     1.91469059     0.52533476
H     -0.86422174    -0.51032622    -0.32164256
H      1.35194649    -1.59614095    -0.75629158
H      2.19777416    -0.02826047    -0.38216940
H      0.29520235    -1.57572664     1.51715476
H      1.89183247     1.03666417     1.98817250
H      0.79098885     1.09029183     4.23092535
H     -0.17399680    -0.39353632     3.80592037
H      1.95629735    -1.69440498     3.44545141
H      2.93934239    -0.22170120     3.86779851
      17
Molecule       3593 -1611.40101826   CC1CC1C1CO1
C      0.24674317     1.55709136    -0.06666442
C      0.08316936     0.05545753     0.03400430
C      1.28253958    -0.86180917    -0.00207726
C      0.48544466    -0.72157996     1.27095744
C      1.07926263    -0.05449911     2.47285573
C      2.35807031    -0.48953498     3.05488608
O      2.27026501     0.71701437     2.29340406
H      1.15496716     1.89470098     0.43747450
H      0.30653860     1.86880856    -1.11544510
H     -0.60398575     2.08083990     0.38434741
H     -0.80536619    -0.32667413    -0.46330285
H      1.22209622    -1.79253099    -0.55519197
H      2.25814966    -0.38722317    -0.00964972
H     -0.16406039    -1.55229283     1.53817711
H      0.36101960     0.41255086     3.14984011
H      2.54827235    -0.35440664     4.11853824
H      2.90715321    -1.29939421     2.57739128
      18
Molecule       3594 -1670.28085925   CC1CC1N1CC1
C     -0.06039678     1.54655567    -0.02081145
C      0.00870536     0.03617298     0.01359633
C      1.32632713    -0.67942973    -0.19025016
C      0.66176141    -0.69580095     1.16225409
N      1.27407624     0.07436517     2.20985329
C      0.64869053    -0.00018295     3.52645469
C      1.94826804    -0.67884824     3.26226069
H      0.80804724     1.98403204     0.47632536
H     -0.09152521     1.91313315    -1.05278697
H     -0.95725319     1.91411693     0.49068524
H     -0.86147246    -0.46481532    -0.40359393
H      1.35146279    -1.59468874    -0.77141224
H      2.21271719    -0.05993051    -0.27754066
H      0.19661564    -1.63641910     1.47345864
H      0.61285811     0.92886547     4.08837420
H     -0.22986615    -0.63384779     3.63722124
H      1.93770580    -1.76552673     3.19540497
H      2.87914198    -0.25421557     3.62761561
      18
Molecule       3595 -1670.21434325   CC1CN1C1CC1
C     -0.12121685     1.53697399    -0.19776099
C      0.00237312     0.04558066     0.02412756
C      1.30362099    -0.66212281    -0.15912569
N      0.70868513    -0.53876732     1.16851838
C      1.35895075     0.30985976     2.12697765
C      0.70335122     0.44466209     3.47519318
C      1.96630522    -0.37045219     3.32492779
H      0.82555916     2.06197263    -0.04910186
H     -0.45008379     1.73403597    -1.22365900
H     -0.86234605     1.97696554     0.47854578
H     -0.90390293    -0.50676219    -0.22291411
H      1.34945410    -1.66605406    -0.57412631
H      2.17029676    -0.04084895    -0.38506624
H      1.89070661     1.18545843     1.75113315
H      0.75662161     1.40220558     3.98112214
H     -0.22327219    -0.09848029     3.61958484
H      1.86958854    -1.44887641     3.36806544
H      2.89244510     0.02475290     3.72720734
      17
Molecule       3596 -1552.67617212   CC1NC1C1CN1
C      0.28533511     1.52438677    -0.13169924
C      0.06350789     0.04762075     0.09290521
N      1.24868171    -0.83194311     0.11398298
C      0.44786760    -0.67552666     1.33863196
C      1.14229118    -0.01874363     2.49764400
C      2.36593621    -0.64071832     3.06397402
N      2.45112183     0.61736355     2.30335853
H      1.12354915     1.89984884     0.45784416
H      0.48829717     1.72637597    -1.18886811
H     -0.60968512     2.08901076     0.15172602
H     -0.81272692    -0.35242569    -0.41700585
H      1.05728563    -1.71982002    -0.33956100
H     -0.19926393    -1.50502666     1.62378002
H      0.48077350     0.52268541     3.17192502
H      2.58167084    -0.55804028     4.12553967
H      2.73058063    -1.54890924     2.59020104
H      2.75275792     0.38742665     1.35596266
      16
Molecule       3597 -1487.16104600   CC1NC1C1CO1
C     -0.45218976     1.42087479     0.23819488
C     -0.01524324    -0.02278638     0.15333590
N      1.28549926    -0.30023466    -0.47254945
C      1.09557283    -0.61472889     0.95433609
C      1.92213022     0.15486894     1.92985067
C      1.85234943    -0.11801544     3.37127215
O      2.95480542    -0.58451355     2.59445998
H      0.39620572     2.08388363     0.42097026
H     -0.92117736     1.73317329    -0.70092694
H     -1.18280539     1.56088759     1.04219920
H     -0.82508065    -0.71614903    -0.07410873
H      1.25356203    -1.14619680    -1.03403963
H      0.98777295    -1.66191191     1.23414233
H      2.22839531     1.14685578     1.60247521
H      2.07785177     0.67373499     4.08459827
H      1.17907659    -0.89207840     3.73931171
      17
Molecule       3598 -1613.69268284   CC1OC1C1CC1
C     -0.08185860     1.51540197    -0.17106653
C     -0.07127632     0.03554927     0.11538733
O      1.17627761    -0.65655677    -0.02184167
C      0.57719076    -0.59232813     1.27989217
C      1.31186326     0.13980900     2.34988230
C      0.82883463     0.02483836     3.77785180
C      2.11043683    -0.64642175     3.36368992
H      0.77134403     2.02455866     0.28135519
H     -0.04444110     1.69047959    -1.25144332
H     -1.00282222     1.97037530     0.20970436
H     -0.91518406    -0.50656110    -0.31887109
H      0.16143699    -1.54715912     1.61528729
H      1.72823762     1.09543130     2.05226415
H      0.88190725     0.90736310     4.40508619
H     -0.03463024    -0.60365871     3.97069264
H      2.11253351    -1.72763525     3.27335430
H      3.04953001    -0.22714147     3.70634968
      16
Molecule       3599 -1489.81478355   CC1OC1C1CN1
C      0.27164487     1.49977785    -0.13236803
C      0.04375047     0.03334907     0.13076066
O      1.18949599    -0.83881747     0.15041845
C      0.44629528    -0.66942642     1.36182285
C      1.17545986    -0.01153832     2.49706199
C      2.44293932    -0.60963261     2.98761437
N      2.45362965     0.66588336     2.24925053
H      1.04493751     1.91950237     0.51287370
H      0.56131193     1.65624886    -1.17686016
H     -0.65811986     2.05305987     0.03965799
H     -0.79632278    -0.39822793    -0.41709653
H     -0.14091015    -1.54436951     1.65010692
H      0.52891378     0.49233441     3.21359922
H      2.70789172    -0.53911750     4.03852035
H      2.80917161    -1.49739335     2.47857746
H      2.71789492     0.46513381     1.28538823
      15
Molecule       3600 -1424.90520407   CC1OC1C1CO1
C      0.44743373     1.52102289    -0.12133503
C      0.07953936     0.08266509     0.13252377
O      1.13987168    -0.88790039     0.14592331
C      0.41323308    -0.67893211     1.35150955
C      1.16441650    -0.16071057     2.54096503
C      2.58826453    -0.47559944     2.73290794
O      2.16344542     0.83607514     2.35579429
H      1.34777237     1.79612688     0.42589641
H      0.61566298     1.67749056    -1.19223143
H     -0.37402223     2.17842302     0.18458676
H     -0.80092747    -0.26554008    -0.41301817
H     -0.25606748    -1.50064765     1.62369528
H      0.54273555    -0.01749365     3.42671565
H      2.99417830    -0.56352867     3.73902788
H      3.10523304    -1.03024131     1.95329141
      18
Molecule       3601 -1667.07805092   CN1CC1C1CC1
C      0.20421043     1.53256862    -0.23360582
N      0.03925215     0.10725143     0.01945259
C      1.22916191    -0.72829082    -0.08973939
C      0.61550249    -0.46255103     1.24461447
C      1.27656598     0.36285744     2.31035358
C      2.32417165    -0.26893346     3.19727665
C      2.70763761     0.84135505     2.25493274
H      1.17295635     1.94467266     0.08491270
H      0.09197206     1.71122258    -1.30792438
H     -0.58855034     2.08425584     0.28263647
H      1.09585115    -1.69107948    -0.57743680
H      2.17299874    -0.23596073    -0.31823727
H     -0.01725684    -1.24890372     1.65741616
H      0.58839343     1.03066678     2.82459491
H      2.29330103    -0.06377537     4.26146161
H      2.64942912    -1.27264558     2.94461307
H      3.31130966     0.58133445     1.39343935
H      2.92853001     1.81912080     2.66952325
      17
Molecule       3602 -1542.90898723   CN1CC1C1CN1
C     -0.17669555     1.50493279    -0.13532477
N      0.00388049     0.07095023     0.04302627
C      1.33658416    -0.48217989    -0.15727484
C      0.73242685    -0.43275008     1.20755215
C      1.30092830     0.45072272     2.27368806
C      0.66144178     0.47934434     3.61481734
N      1.97179076    -0.16719213     3.43135325
H      0.71436812     2.11293244     0.08505702
H     -0.45808651     1.69178884    -1.17652833
H     -0.99506467     1.85070241     0.50399686
H      1.39431056    -1.41448730    -0.71356203
H      2.15320391     0.21367146    -0.35227052
H      0.30072425    -1.35156922     1.61077043
H      1.80284969     1.34961358     1.92693589
H      0.67796101     1.38716573     4.21116588
H     -0.21405846    -0.14745604     3.76748257
H      1.85564187    -1.17815837     3.39402274
      16
Molecule       3603 -1479.23873896   CN1CC1C1CO1
C     -0.17881266     1.49071613    -0.13582775
N      0.02801789     0.05841920     0.03292295
C      1.37118075    -0.46718625    -0.16434031
C      0.75954180    -0.44302755     1.19721286
C      1.30458338     0.45326335     2.26389768
C      0.71040062     0.47926629     3.60843536
O      1.93090231    -0.21915498     3.36120551
H      0.70016902     2.11503319     0.08833057
H     -0.46251748     1.67870775    -1.17615998
H     -1.00500953     1.81721351     0.50367848
H      1.44990353    -1.39662755    -0.72211494
H      2.17533751     0.24506096    -0.35228497
H      0.35533182    -1.36963098     1.60288829
H      1.84046449     1.34075640     1.92988866
H      0.79737566     1.37425951     4.22302349
H     -0.15223404    -0.15080182     3.82256492
      17
Molecule       3604 -1609.35847494   OC1CC1C1CC1
O     -0.43942074     1.06467911     1.32751166
C     -0.08659607     0.07331151     0.40646633
C     -0.72241339    -1.26810825     0.61685889
C     -1.10889455    -0.43568341    -0.58950912
C     -2.45346612     0.20615168    -0.75563904
C     -3.72083493    -0.62048631    -0.76191002
C     -3.45419366     0.34431224     0.36291082
H     -0.61449061     1.87589412     0.83954581
H      0.95621245     0.10079610     0.08901923
H     -0.13206165    -2.16397805     0.46077717
H     -1.42225881    -1.32804579     1.44280384
H     -0.68311393    -0.77972765    -1.53029707
H     -2.44607154     1.03039810    -1.46652888
H     -4.49318608    -0.38010414    -1.48416804
H     -3.62025752    -1.67927132    -0.54845301
H     -3.20073279    -0.05758193     1.33613155
H     -4.03692215     1.25810034     0.40689044
      15
Molecule       3605 -1423.85349820   OC1CC1C1CO1
O     -0.16393711     1.41438587     0.44292245
C     -0.05838424     0.05653489     0.15743247
C     -0.61262363    -0.99439018     1.07936328
C     -1.25539757    -0.76490675    -0.27981571
C     -2.59549651    -0.10873246    -0.38319111
C     -3.70503028    -0.39526512     0.53777460
O     -2.94343638     0.81170997     0.66599176
H     -1.02825765     1.56520152     0.84606962
H      0.88954657    -0.14439853    -0.33113039
H     -0.06037390    -1.91285146     1.24595697
H     -1.15719366    -0.62944590     1.94494796
H     -1.08368878    -1.51558241    -1.04684633
H     -2.85364659     0.25859028    -1.37714277
H     -4.73391260    -0.25075440     0.21390230
H     -3.55766183    -1.12397191     1.33231886
      16
Molecule       3606 -1482.94418237   OC1CC1N1CC1
O      0.00508498     1.39259686     0.04017951
C      0.05250512     0.00223016     0.04194249
C     -0.44666371    -0.77507722     1.23733959
C     -1.24612894    -0.75953226    -0.05167820
N     -2.41387601     0.08105059    -0.07618648
C     -3.31468007    -0.05994645    -1.21772839
C     -3.71337415    -0.55299633     0.12987243
H     -0.93675776     1.61685007     0.08798073
H      0.91817481    -0.37295006    -0.49503336
H      0.05108114    -1.69677795     1.51903399
H     -0.84267522    -0.19212323     2.06184709
H     -1.28912047    -1.67751339    -0.64136082
H     -3.72901699     0.86323287    -1.61181500
H     -3.06165650    -0.80429552    -1.96997613
H     -3.72823179    -1.62930390     0.28578121
H     -4.42201132     0.00653306     0.73359063
      17
Molecule       3607 -1660.52496953   C1C2CC3CC1C23
C     -0.03592106     1.51261602     0.02158877
C      1.51331535     1.55250124     0.01431124
C      2.14167913     1.18991349     1.38384257
C      1.84258790    -0.31043990     1.13623051
C      0.35129570    -0.67970021     1.34148672
C     -0.00717077    -0.03617516    -0.02174118
C      1.52683240     0.02594878    -0.36882236
H     -0.55614761     1.99140208     0.85894132
H     -0.43726635     1.91751085    -0.91286610
H      1.99312599     2.34167154    -0.56593488
H      3.22048239     1.37531393     1.37536360
H      1.71693092     1.65500133     2.28067531
H      2.58973291    -1.03323225     1.46641248
H      0.21358008    -1.76499072     1.30437867
H     -0.15230048    -0.29647138     2.23621909
H     -0.76099820    -0.53631708    -0.63107057
H      2.00701149    -0.41376957    -1.24006672
      16
Molecule       3608 -1537.15535291   C1C2CC3CC1N23
C     -0.04908258     1.53017219     0.03013950
C      1.49194512     1.50995962     0.02735529
C      2.13634367     1.17584189     1.38683457
C      1.79500245    -0.29983237     1.10245289
C      0.32064399    -0.68029086     1.34311243
C      0.00421029    -0.00988278    -0.00826240
N      1.49792620     0.02505446    -0.37054266
H     -0.55924723     2.01027620     0.87107031
H     -0.44517704     1.94096048    -0.90226752
H      2.00833171     2.22346615    -0.61849444
H      3.21599199     1.34663113     1.37010402
H      1.72049566     1.64063857     2.28627918
H      2.55646403    -1.05010742     1.32637654
H      0.17378504    -1.76262965     1.29772463
H     -0.17394325    -0.29548701     2.24052930
H     -0.68284621    -0.52552432    -0.68275152
      15
Molecule       3609 -1473.18076254   C1C2CC3OC1C23
C     -0.03698509     1.50600847     0.02805248
C      1.51517454     1.56835369     0.01580171
C      2.13696963     1.15946187     1.37940494
C      1.78567993    -0.31634033     1.07869316
O      0.38077700    -0.58676225     1.28806666
C      0.04090469    -0.03820837    -0.00587786
C      1.53942295     0.04702710    -0.41334299
H     -0.57128495     1.95824939     0.86826779
H     -0.44828106     1.88753596    -0.91287187
H      1.99014429     2.37525567    -0.54136963
H      3.22304617     1.30229474     1.36926273
H      1.72181423     1.59271091     2.29368129
H      2.41805518    -1.11666099     1.46829500
H     -0.74636290    -0.61222588    -0.49874183
H      2.01376726    -0.38898789    -1.28824480
      14
Molecule       3610 -1341.37867367   C1C2OC3CN1C23
C      0.01076532     1.52236523     0.00847625
C      1.54777450     1.46399995    -0.02385481
O      2.09134679     1.16850537     1.28571997
C      1.76745490    -0.23677595     1.15135580
C      0.27099865    -0.49237252     1.40063005
N     -0.09049651     0.01622306     0.02597490
C      1.39942595    -0.04261174    -0.33768029
H     -0.45274112     2.03676105     0.85519469
H     -0.41425369     1.89990358    -0.92798786
H      2.13628542     2.21308455    -0.55833574
H      2.53618854    -0.88298957     1.58100558
H      0.03262283    -1.55983372     1.46263799
H     -0.19437578     0.03648671     2.23735448
H      1.73604026    -0.60096720    -1.20866125
      15
Molecule       3611 -1537.85628099   C1C2C3C=CC1C23
C      0.01041792     1.51988410     0.14703927
C      1.51610572     1.50821676    -0.07786961
C      2.20841353     0.32120406     0.64889690
C      1.47144238    -0.37211112     1.74417072
C      0.22986843    -0.65438678     1.33468631
C      0.01602166    -0.05302897    -0.03695537
C      1.45577635     0.10587234    -0.63533724
H     -0.39012978     1.91083610     1.08841125
H     -0.49014518     2.00187330    -0.69682848
H      2.11635409     2.34880439    -0.40540612
H      3.29180041     0.35338055     0.63114172
H      1.88869290    -0.55998446     2.72565543
H     -0.56555199    -1.08258262     1.93253642
H     -0.78141396    -0.47388842    -0.64709985
H      1.85762262    -0.32102548    -1.54634831
      13
Molecule       3612 -1345.14373049   O1C2C3C=CC1C23
O      0.01808415     1.41871196     0.21317341
C      1.38904104     1.45129973    -0.08836669
C      2.19682290     0.31556578     0.66158779
C      1.46203177    -0.37779596     1.74405018
C      0.21962393    -0.67423249     1.33188322
C      0.03348126    -0.05961805    -0.02954928
C      1.46157242     0.07602629    -0.63900769
H      1.83271919     2.40432264    -0.34878123
H      3.27476401     0.42168084     0.65821824
H      1.85862100    -0.52338645     2.74134463
H     -0.58486140    -1.08496007     1.92699026
H     -0.81601118    -0.35127227    -0.64398197
H      1.86549685    -0.35037831    -1.54804259
      15
Molecule       3613 -1492.07507265   C1C2C3CC=C1C23
C     -0.15578969     1.31689435     0.11938162
C      1.40885578     1.36233247    -0.05824514
C      2.24122589     0.01200659    -0.02455303
C      1.71704597    -1.31228740     0.56335482
C      0.22310877    -1.09313486     0.34446927
C      0.03675725    -0.06950640    -0.51311652
C      1.36451085     0.35610630    -1.17183612
H     -0.59407373     1.34705711     1.12122899
H     -0.60254939     2.09336966    -0.51277181
H      1.97638190     2.29035998    -0.06018289
H      3.31392327     0.19108592    -0.08354189
H      2.19171286    -2.16714372     0.05979769
H      1.89431283    -1.43939009     1.63846083
H     -0.47535357    -1.30089067     1.15086327
H      1.59071007     0.45865241    -2.22490124
      12
Molecule       3614 -1172.18266803   C1N=C2OC3C1C23
C      0.01834580     1.60944395     0.01149170
N      1.48981079     1.93974230     0.04819146
C      1.99158305     0.81765393    -0.25144656
O      2.59312292    -0.00534626     0.71464850
C      1.32859782    -0.77931430     0.47840508
C      0.01722146     0.05891744     0.02089805
C      1.13263188    -0.32548558    -0.89079906
H     -0.39288812     2.05738111     0.92079759
H     -0.53760425     2.00416077    -0.85206151
H      1.29608029    -1.75062414     0.95663779
H     -0.91352288    -0.50321710     0.05842102
H      1.19439949    -0.79610722    -1.86204705
      17
Molecule       3615 -1675.71948382   C1C2C3CCC1C23
C     -0.00432375     1.54208126     0.05324036
C      1.52303975     1.52872653    -0.01760433
C      2.09962559     0.50527889     0.94963500
C      1.24318826     0.03366594     2.12608135
C     -0.00369864    -0.59967182     1.44646308
C      0.02196023    -0.02289578     0.02439926
C      1.52807318     0.04850724    -0.36304275
H     -0.48242108     2.01944916     0.91743811
H     -0.44006042     1.95342709    -0.86116273
H      2.14605537     2.31913271    -0.42117188
H      3.17846847     0.53796385     1.05829917
H      1.78337604    -0.69428739     2.73908845
H      0.96920638     0.86310886     2.78723406
H      0.09371947    -1.69095094     1.41033803
H     -0.93566309    -0.36903188     1.97338799
H     -0.66898770    -0.49712152    -0.67282406
H      2.05157655    -0.49924122    -1.13526369
      15
Molecule       3616 -1486.19593644   C1C2C3COC1C23
C     -0.01432702     1.54477832     0.04102297
C      1.51524058     1.53266780    -0.01042115
C      2.06103294     0.48709372     0.95169767
C      1.13442524    -0.04587108     2.03921792
O     -0.01037237    -0.55754113     1.34583318
C      0.03558067    -0.01979482     0.03351731
C      1.52761477     0.05537929    -0.38050612
H     -0.51485418     2.00970115     0.89690100
H     -0.44227262     1.93699503    -0.88595134
H      2.15075231     2.32468446    -0.38901566
H      3.13134164     0.48904573     1.12047376
H      1.59609676    -0.86422223     2.60425890
H      0.82972720     0.73198005     2.75314923
H     -0.68390771    -0.55341406    -0.58553090
H      2.06003605    -0.49913766    -1.14061466
      15
Molecule       3617 -1484.43639989   C1C2C3OCC1C23
C     -0.00101067     1.54534589     0.07190379
C      1.52457470     1.53982497    -0.02544753
C      2.07377233     0.47241325     0.90174352
O      1.28963426     0.04150073     1.99468253
C      0.12022109    -0.57927052     1.44146674
C      0.02879006    -0.01850616     0.02393655
C      1.52163050     0.05253508    -0.41268504
H     -0.45207147     2.00467742     0.95858014
H     -0.45969211     1.96564229    -0.82635410
H      2.14897842     2.33974577    -0.40780533
H      3.13804669     0.45844728     1.10357576
H      0.23356742    -1.67469276     1.43979861
H     -0.73704398    -0.31356750     2.06909486
H     -0.69261836    -0.51414673    -0.62416128
H      2.02506050    -0.49776537    -1.19607015
      14
Molecule       3618 -1358.05411030   C1C2OCC3C2N13
C     -0.01589248     1.48663684    -0.00874179
C      1.53117698     1.49924982     0.03926823
O      2.00560200     1.63153098     1.36934968
C      1.40832430     0.55840202     2.10758513
C      0.94714919    -0.44538009     1.06045758
C      1.44149122    -0.01671737    -0.25698720
N     -0.04251217    -0.01920987     0.02287012
H     -0.54475479     1.99188733     0.80616451
H     -0.42305382     1.81380306    -0.96854948
H      2.09004285     2.17502843    -0.60621382
H      2.16121864     0.12236836     2.77382696
H      0.57950772     0.92939165     2.72597236
H      0.86247824    -1.49392302     1.32112613
H      1.91689080    -0.61953327    -1.02027671
      15
Molecule       3619 -1484.46840287   C1CC2OC3C1C23
C     -0.02480111     1.55639870     0.02341412
C      1.46611843     2.00552730     0.03201455
C      2.19825738     0.74058763     0.46433304
O      1.67536989     0.35191307     1.78273819
C      0.84432864    -0.61526649     1.13897800
C      0.04576039     0.02796665     0.02073403
C      1.47053100    -0.44607055    -0.20720590
H     -0.55492025     1.92896181     0.90472599
H     -0.55484575     1.92616765    -0.85883724
H      1.79984029     2.30768116    -0.96786565
H      1.65531682     2.83467208     0.71936203
H      3.28905232     0.77213634     0.46288585
H      0.54060185    -1.48614138     1.70816861
H     -0.76804476    -0.55879404    -0.39141168
H      1.83372199    -1.14165916    -0.95012146
      13
Molecule       3620 -1289.83630091   C1OC2C3OC1C23
C     -0.01172231     1.53560149     0.05178050
O      1.35986803     1.95597930     0.01454858
C      2.11808907     0.86198694    -0.44135523
C      2.01146003    -0.44384866     0.33064978
O      0.83656980    -0.42053850     1.14029289
C      0.06803642     0.01875294    -0.02611236
C      1.26513398    -0.25418971    -0.96924752
H     -0.45655826     1.87275968     0.99248991
H     -0.57245628     1.96302236    -0.79416351
H      3.05417003     1.14012608    -0.91003396
H      2.82948699    -1.09047107     0.62686173
H     -0.86901734    -0.52622529    -0.14161747
H      1.28071424    -0.73758189    -1.93590548
      14
Molecule       3621 -1387.56337059   C1C2C3C4C1C2N34
C     -0.05820909     1.59241256     0.11920078
C      1.48380677     1.53251397    -0.03421858
C      2.00516313     0.59966991     1.07795002
C      0.95643432    -0.45810426     1.08267429
C      0.01416802     0.05027769    -0.02755566
C      1.35419999     0.18776580    -0.82270361
N      2.16671190    -0.61317654     0.20428323
H     -0.47584701     2.01064159     1.03995778
H     -0.53146229     2.05774138    -0.75165722
H      2.08932096     2.38059867    -0.34606918
H      2.68204129     0.80937730     1.89702116
H      0.75621531    -1.13306982     1.90568864
H     -0.83010809    -0.56384466    -0.33283755
H      1.50092771     0.03748808    -1.88991715
      14
Molecule       3622 -1385.70845260   C1C2C3C4C2C1N34
C     -0.03605917     1.56379603    -0.11464929
C      1.50124354     1.45741313     0.03714898
C      1.95746480     0.48297376    -1.06754257
C      2.03889949    -0.69127032    -0.16799461
C      1.32178665     0.15067189     0.91720159
C      0.01100425     0.04001581     0.07891962
N      0.84893898    -0.53506138    -1.06008829
H     -0.49364247     2.05734489     0.74869967
H     -0.45129296     1.96166702    -1.04480768
H      2.14319836     2.29253262     0.30987910
H      2.44400309     0.68763312    -2.01284758
H      2.66793502    -1.57318861    -0.16214090
H      1.41172268     0.11891380     1.99957440
H     -0.85706324    -0.57208120     0.31848346
      15
Molecule       3623 -1509.29958007   C1C2C3C4C3C2C14
C     -0.04694463     1.58724527     0.12910509
C      1.49104734     1.51435082    -0.04001286
C      2.03000903     0.58828086     1.07639696
C      0.94350653    -0.49114268     1.08253626
C      2.14961658    -0.62375295     0.17933106
C      1.33904711     0.18597602    -0.87779815
C      0.01457391     0.04782001    -0.03149505
H     -0.45522109     2.00367789     1.05553906
H     -0.52388657     2.06245324    -0.73485155
H      2.09495730     2.36490430    -0.35376800
H      2.60344252     0.84468947     1.95736543
H      0.68839068    -1.05793425     1.96816485
H      2.91033088    -1.38981596     0.11225183
H      1.39188854     0.12647121    -1.96190379
H     -0.84185056    -0.55208629    -0.33684432
      14
Molecule       3624 -1379.80986359   C1C2C3C4C3N1C24
C     -0.03210221     1.53751411     0.11385248
C      1.50012517     1.50019819    -0.03449524
C      1.99582197     0.58775799     1.11451184
C      2.07568665    -0.65601516     0.24155469
C      0.85736019    -0.43680104     1.08705881
N     -0.01989900     0.03300241    -0.03086071
C      1.30265871     0.15818120    -0.81980314
H     -0.47324150     1.91543252     1.04122595
H     -0.53911135     1.97630595    -0.75122969
H      2.11899938     2.33588010    -0.35981721
H      2.55731894     0.84153368     2.00287249
H      2.78484862    -1.47032737     0.19371596
H      0.48273206    -0.97250007     1.94923208
H      1.27931752     0.03412558    -1.90068001
      14
Molecule       3625 -1383.82968925   C1C2C3C4C3N2C14
C     -0.05570011     1.58745772     0.13272182
C      1.47337492     1.49682910    -0.01208498
C      2.02689009     0.60333331     1.10746365
C      0.93763673    -0.49069663     1.10771719
C      2.10689032    -0.56579607     0.17337891
N      1.31936565     0.21799373    -0.86855057
C      0.04144289     0.05873608    -0.01168909
H     -0.47902160     2.00922002     1.04740004
H     -0.51191290     2.04149282    -0.75122960
H      2.08293102     2.31109129    -0.40387190
H      2.61951365     0.84424946     1.97997382
H      0.69952250    -1.08417995     1.98041176
H      2.86067090    -1.31632819    -0.02700399
H     -0.77030725    -0.55440778    -0.40308884
      12
Molecule       3626 -1197.51522530   O1C2C3C4C1C2N34
O     -0.07008289     1.49873200     0.11347768
C      1.36701050     1.50263182    -0.03799977
C      1.96291983     0.62382800     1.09259158
C      0.94870912    -0.46422618     1.09636662
C      0.02634943     0.06435330    -0.03301190
C      1.35407102     0.16796466    -0.82985828
N      2.16958037    -0.58852525     0.22928014
H      1.79702372     2.46174459    -0.31628279
H      2.62159486     0.87244006     1.91424251
H      0.74977424    -1.13566427     1.92121015
H     -0.90117972    -0.43292326    -0.30624365
H      1.51611645     0.01322735    -1.89364164
      13
Molecule       3627 -1320.95700551   O1C2C3C4C3C2C14
O     -0.05527890     1.49334652     0.12914626
C      1.37879835     1.48395835    -0.04321748
C      1.99097872     0.61094459     1.08922203
C      0.93911869    -0.49834905     1.09447351
C      2.15363707    -0.60086050     0.20010619
C      1.33835367     0.16707514    -0.88550647
C      0.02947365     0.06095048    -0.03648440
H      1.80847303     2.44486026    -0.32071508
H      2.54390936     0.90467997     1.97037402
H      0.67934115    -1.06169669     1.97968346
H      2.93594622    -1.34291891     0.14644843
H      1.39808913     0.10530768    -1.96876842
H     -0.90854298    -0.42052543    -0.30715658
      15
Molecule       3628 -1529.39431580   C1C2C3C2C2C1C32
C     -0.01294833     1.55964902    -0.07465292
C      1.46979910     1.85259947     0.05903399
C      2.29563826     0.71649585    -0.51680146
C      2.13369761     0.84837214     0.98372147
C      1.17068415    -0.36634825     0.98623924
C      0.03926660     0.04955203     0.06360961
C      1.33185159    -0.49761106    -0.51442054
H     -0.60462953     2.03104462     0.71852375
H     -0.41507749     1.87629500    -1.04390810
H      1.85984765     2.86260683     0.01224002
H      3.17471982     0.84653119    -1.13256098
H      2.86467715     1.09904927     1.73982000
H      1.09497574    -1.13341971     1.74434410
H     -0.85570450    -0.56007744     0.02093906
H      1.40341599    -1.38466316    -1.12831981
      14
Molecule       3629 -1405.13802829   C1C2C3C2C2C3N12
C     -0.00395642     1.48755893     0.06599127
C      1.46883349     1.83359731    -0.05008083
C      2.27415505     0.70674220     0.55649968
C      2.12979746     0.81309131    -0.94892854
C      1.12887760    -0.37883675    -0.92256868
C      1.26973994    -0.48250462     0.55485425
N      0.01943362     0.02217004    -0.03958887
H     -0.44017629     1.78172090     1.02608550
H     -0.60912381     1.90652054    -0.74446940
H      1.84193739     2.84969763    -0.01394655
H      3.14842135     0.82492369     1.17961206
H      2.87191010     1.02867634    -1.70349463
H      0.96458261    -1.12215450    -1.69179170
H      1.24319132    -1.32720598     1.23087326
      14
Molecule       3630 -1406.15584865   C1C2C3C2N2C1C32
C     -0.01132599     1.56081266    -0.07197429
C      1.47330308     1.83630474     0.05607285
C      2.28773944     0.70925260    -0.56960792
C      2.09497172     0.77163094     0.92044488
N      1.14683407    -0.41135388     0.92228850
C      0.04499343     0.05262278     0.01817252
C      1.30454184    -0.47223287    -0.56822320
H     -0.59026250     2.00520860     0.74462448
H     -0.43183398     1.89766449    -1.02564212
H      1.88354863     2.83812817     0.06640890
H      3.16903826     0.84092912    -1.18031510
H      2.77692382     0.92256389     1.74601304
H     -0.85208627    -0.55519842     0.05438469
H      1.41821455    -1.41433475    -1.09145533
      13
Molecule       3631 -1337.75104143   O1C2C3C2C2C1C32
O      0.00030179     1.44720456    -0.11663727
C      1.34696256     1.79438905     0.03526345
C      2.27788946     0.72102978    -0.49756419
C      2.06817042     0.87938386     1.00751695
C      1.15127457    -0.35961495     1.01052942
C      0.06367635     0.05829647     0.03836156
C      1.36209494    -0.51878238    -0.49431212
H      1.55230006     2.85278501    -0.04737198
H      3.14616633     0.89815516    -1.11588029
H      2.74163307     1.20358117     1.78785696
H      1.03976799    -1.09583650     1.79356004
H     -0.88806861    -0.44865926    -0.04146226
H      1.44659825    -1.40296012    -1.10967797
      11
Molecule       3632 -1195.38608567   C#CC1=CC=NN1
C      0.10598819    -1.18638761    -0.00536876
C     -0.00587753     0.01262039     0.00289538
C     -0.11607605     1.41789039     0.01231327
C     -1.21526115     2.26669925     0.03157446
C     -0.66825258     3.56196131     0.03172801
N      0.66468854     3.54038848     0.01409126
N      0.97639712     2.23870676     0.00261570
H      0.19584484    -2.24456335    -0.01254328
H     -2.25100583     1.97148928     0.04351258
H     -1.18692248     4.50898335     0.04391332
H      1.94229872     1.95567463    -0.01168186
      10
Molecule       3633 -1110.63653931   C#CC1=CC=NO1
C      0.08441744    -1.18024698    -0.00519677
C      0.00098152     0.01998582     0.00272389
C     -0.10498709     1.42351996     0.01210350
C     -1.17776370     2.27035409     0.03130563
C     -0.58320938     3.55525319     0.03059202
N      0.72718332     3.49421162     0.01272901
O      1.04079142     2.14719103     0.00088276
H      0.16032107    -2.23987944    -0.01221884
H     -2.22106762     2.00620364     0.04379297
H     -1.06368634     4.52325349     0.04251095
      10
Molecule       3634 -1067.15076062   C#CC1=CN=NN1
C      0.07495910    -1.21351052    -0.00502196
C      0.00015050    -0.01212612     0.00269474
C     -0.07794885     1.39209699     0.01159821
C     -1.13664719     2.28334340     0.03044136
N     -0.64835220     3.54928365     0.03115463
N      0.65528511     3.50731437     0.01389556
N      1.00957933     2.21481871     0.00201440
H      0.13191709    -2.27425902    -0.01171475
H     -2.19316311     2.07344480     0.04307000
H      1.98463392     1.95852274    -0.01216024
       9
Molecule       3635  -985.72262188   C#CC1=CN=NO1
C      0.07513057    -1.19355886    -0.00504807
C      0.01215033     0.00750083     0.00223980
C     -0.07384974     1.40977491     0.01110786
C     -1.13384694     2.27192284     0.03057741
N     -0.61600120     3.53995119     0.03030573
N      0.64263705     3.50641646     0.01310416
O      1.05058378     2.14352263     0.00087913
H      0.13239891    -2.25485876    -0.01145286
H     -2.19135461     2.07528924     0.04387872
      11
Molecule       3636 -1195.18716517   C#CC1=CNN=C1
C      0.03560104    -1.22575222    -0.00462855
C     -0.00438374    -0.02216967     0.00275006
C     -0.03112344     1.38990573     0.01115148
C     -1.14160039     2.22271357     0.03027741
N     -0.66836212     3.48687433     0.03136618
N      0.67848489     3.55670101     0.01432644
C      1.07027917     2.29123466     0.00204022
H      0.06874146    -2.28667303    -0.01110319
H     -2.19571822     1.99836922     0.04264784
H     -1.19923054     4.34132033     0.04308589
H      2.12092208     2.04431721    -0.01296646
      10
Molecule       3637 -1066.21765404   C#CC1=CNN=N1
C      0.05858074    -1.18786722    -0.00509710
C      0.00605762     0.01381476     0.00244326
C     -0.06106021     1.42514738     0.01145098
C     -1.17751489     2.23794862     0.03119877
N     -0.66965966     3.48720063     0.03142817
N      0.68002750     3.47502682     0.01332114
N      1.05321295     2.23490903     0.00128345
H      0.11134868    -2.24837431    -0.01181294
H     -2.23230735     2.02515601     0.04416558
H     -1.15535070     4.37015785     0.04294948
      10
Molecule       3638 -1110.53927535   C#CC1=CON=C1
C      0.03118685    -1.21183953    -0.00444543
C     -0.00755172    -0.00900431     0.00283260
C     -0.02792212     1.40194144     0.01103631
C     -1.10030266     2.25007084     0.02989519
O     -0.69703428     3.52163682     0.03175190
N      0.69735519     3.56051565     0.01364938
C      1.07860524     2.31156467     0.00161318
H      0.05860250    -2.27306283    -0.01077967
H     -2.16534645     2.08158931     0.04294045
H      2.13230993     2.07413521    -0.01356721
       9
Molecule       3639  -985.42894745   C#CC1=CON=N1
C      0.05755069    -1.18306964    -0.00481026
C      0.00169118     0.01813167     0.00262907
C     -0.06453899     1.42580320     0.01136894
C     -1.14236548     2.26514685     0.03080068
O     -0.72721696     3.51928293     0.03163112
N      0.72227930     3.45736400     0.01236511
N      1.05261335     2.25396648     0.00061386
H      0.10915986    -2.24404530    -0.01140400
H     -2.20453615     2.08388565     0.04423941
       9
Molecule       3640  -998.02369000   C#CC1=NC=NO1
C      0.06564661    -1.16434097    -0.00470993
C     -0.01261887     0.03459417     0.00299165
C     -0.09075665     1.44297630     0.01184862
N     -1.15524160     2.19852957     0.02967533
C     -0.60419019     3.45159148     0.02944668
N      0.70183740     3.48891461     0.01258918
O      1.06005717     2.14424255     0.00048486
H      0.12836072    -2.22544550    -0.01143865
H     -1.19090938     4.35845280     0.04203713
      11
Molecule       3641 -1194.02627265   C#CC1=NNC=C1
C     -0.02317268    -1.16855848    -0.00305043
C     -0.02616296     0.03461975     0.00348725
C      0.01708063     1.45188611     0.01055055
N     -1.10370488     2.18853537     0.02914507
N     -0.66381494     3.45428441     0.03020168
C      0.68854831     3.56157758     0.01310813
C      1.17424899     2.27563640    -0.00015458
H     -0.03323591    -2.23012781    -0.00866261
H     -1.34053835     4.19872408     0.04306958
H      1.18295474     4.51983785     0.01179028
H      2.20315593     1.95828460    -0.01531805
      10
Molecule       3642 -1080.93651615   C#CC1=NNC=N1
C     -0.00050202    -1.15038322    -0.00369441
C     -0.00800212     0.05137373     0.00306560
C     -0.00282866     1.46992780     0.01086867
N     -1.12713074     2.18587410     0.03000072
N     -0.65415382     3.44841415     0.03079931
C      0.69548153     3.45155166     0.01288480
N      1.14860702     2.21747385    -0.00001582
H      0.00507198    -2.21231158    -0.00965597
H     -1.29941760     4.22164552     0.04376300
H      1.28720291     4.35455335     0.01016013
      10
Molecule       3643 -1069.71852937   C#CC1=NNN=C1
C      0.00602610    -1.18745060    -0.00405121
C     -0.02203155     0.01492452     0.00300629
C     -0.01186080     1.42877463     0.01089565
N     -1.13232376     2.17184701     0.02942688
N     -0.66750562     3.40842099     0.03053500
N      0.65117912     3.56085220     0.01451231
C      1.09495878     2.30779367     0.00167649
H      0.02179748    -2.24926542    -0.01010032
H     -1.28934473     4.20134044     0.04301424
H      2.14835054     2.08172429    -0.01309965
       9
Molecule       3644  -941.86975015   C#CC1=NNN=N1
C      0.03424384    -1.16587885    -0.00434576
C     -0.01220763     0.03449787     0.00265891
C     -0.04503019     1.44772027     0.01065663
N     -1.16891513     2.16988963     0.03001413
N     -0.67639635     3.39576473     0.03017758
N      0.64907339     3.47004156     0.01329848
N      1.07173470     2.23821518     0.00109635
H      0.07283956    -2.22762023    -0.01051183
H     -1.26227633     4.21804556     0.04250568
      10
Molecule       3645 -1109.08408089   C#CC1=NOC=C1
C      0.02129756    -1.19169434    -0.00411846
C     -0.01102518     0.01004713     0.00293313
C     -0.00163924     1.42773501     0.01068303
N     -1.12995583     2.11821125     0.02900332
O     -0.74872814     3.44668424     0.03148099
C      0.59075177     3.52792697     0.01481107
C      1.13891086     2.28987596     0.00095863
H      0.03341650    -2.25358644    -0.01012859
H      1.00156970     4.52537353     0.01510152
H      2.17801221     2.01058683    -0.01384292
       9
Molecule       3646  -997.25624592   C#CC1=NOC=N1
C      0.04432666    -1.17310675    -0.00419226
C      0.00725942     0.02742571     0.00263392
C     -0.02598287     1.44348268     0.01055540
N     -1.15606619     2.11805894     0.02960715
O     -0.73537752     3.44529545     0.03114271
C      0.59971303     3.42015295     0.01326694
N      1.11211288     2.23416924     0.00004057
H      0.07665149    -2.23522476    -0.01022914
H      1.11096207     4.37162089     0.01175574
       9
Molecule       3647  -973.69703042   C#CC1=NON=C1
C      0.00175447    -1.18128101    -0.00364036
C     -0.01457094     0.02047915     0.00307579
C      0.01190690     1.43309862     0.01039886
N     -1.07144217     2.18099821     0.02811513
O     -0.63037511     3.46568819     0.02954833
N      0.73646473     3.53638644     0.01269491
C      1.14687186     2.30212888     0.00081428
H      0.00386464    -2.24382059    -0.00941998
H      2.19600287     2.05369085    -0.01375073
       8
Molecule       3648  -848.98956361   C#CC1=NON=N1
C      0.05198582    -1.17767642    -0.00462754
C     -0.00967938     0.02168110     0.00291371
C     -0.05565867     1.43061882     0.01141266
N     -1.14939401     2.15228899     0.02955814
O     -0.71775727     3.42444171     0.03096626
N      0.68484657     3.43270453     0.01252323
N      1.07543448     2.24368999     0.00078738
H      0.10130654    -2.23970300    -0.01123315
      13
Molecule       3649 -1319.69508397   C1CC2=CC=NN12
C     -0.04189930     1.52560660     0.02844028
C      1.53744071     1.41746848    -0.03164522
C      1.33172533    -0.02083323     0.43271669
C      1.59829187    -1.31952573     0.82549847
C      0.29405535    -1.83683053     1.06578893
N     -0.69628584    -0.95253754     0.84650649
N     -0.00017050     0.12411390     0.46629046
H     -0.44199991     2.21431017     0.77681629
H     -0.54384983     1.67805939    -0.93032932
H      1.96025820     1.54087466    -1.03111100
H      2.06149900     2.07446391     0.66593624
H      2.53892952    -1.83291010     0.93096387
H      0.03992964    -2.83442143     1.39467360
      12
Molecule       3650 -1191.14600419   C1CC2=CN=NN12
C     -0.02420078     1.56217411    -0.01381489
C      1.54829456     1.45148155    -0.09842051
C      1.34945119    -0.00366091     0.32254305
C      1.56507757    -1.31767678     0.67375525
N      0.33087862    -1.86465477     0.91718500
N     -0.62930399    -0.98322183     0.74185498
N      0.01745993     0.13530681     0.38166656
H     -0.41643894     2.21742568     0.76575614
H     -0.54311099     1.73600201    -0.95798404
H      1.95971366     1.60096627    -1.09816733
H      2.08555104     2.07925889     0.61457221
H      2.46305045    -1.90336875     0.77132168
      12
Molecule       3651 -1206.40891700   C1CC2=NC=NN12
C     -0.03783378     1.55208356     0.02987154
C      1.54050983     1.40474957    -0.06741193
C      1.29657526    -0.01391123     0.43430585
N      1.65058949    -1.22861400     0.81140024
C      0.41180067    -1.75503685     1.10300884
N     -0.65183671    -0.95903272     0.93253597
N     -0.01796719     0.15282916     0.49942960
H     -0.40130397     2.26242918     0.77534774
H     -0.55984093     1.69241996    -0.91886080
H      1.94154813     1.48805861    -1.07919732
H      2.09965214     2.05810005     0.60472285
H      0.28891917    -2.76829260     1.45624398
      15
Molecule       3652 -1479.11135453   CC1=C(C)C=NN1
C      0.00062314     1.51238826     0.10875357
C      0.00341086     0.02620506    -0.03944396
C     -0.00251099    -0.78945634    -1.16065804
C     -0.01791921    -0.37720743    -2.60120951
C      0.02507098    -2.10222816    -0.63362896
N      0.04551791    -2.11876497     0.69497188
N      0.03575999    -0.81410935     1.02966694
H      1.01372059     1.91918417     0.21575173
H     -0.44722873     1.98268928    -0.77053769
H     -0.57624565     1.82901503     0.98435359
H      0.99002747    -0.19080623    -2.99234986
H     -0.46682392    -1.15584880    -3.22520474
H     -0.59676758     0.53973577    -2.75593579
H      0.02310936    -3.03492925    -1.18064423
H      0.03116091    -0.56120715     2.00351016
      14
Molecule       3653 -1398.43559965   CC1=C(C)C=NO1
C      0.07683096     1.50473111     0.01433524
C     -0.06136137     0.02516460    -0.05761395
C     -1.12607099    -0.82663621     0.00518911
C     -2.58096418    -0.52156505     0.17699927
C     -0.51144367    -2.10554592    -0.13464500
N      0.78760628    -2.03448733    -0.26791946
O      1.08044963    -0.67476089    -0.21935405
H      0.71605035     1.79903655     0.85332926
H      0.53078312     1.90157336    -0.89976405
H     -0.90017025     1.97389080     0.14501292
H     -3.17223527    -0.88784519    -0.66960765
H     -2.98681539    -0.98930351     1.08088937
H     -2.75608189     0.55447245     0.25791227
H     -0.98576448    -3.07795853    -0.14132776
      14
Molecule       3654 -1353.84414927   CC1=C(C)N=NN1
C      0.13513406     1.54911726     0.10740838
C      0.04594893     0.06591762    -0.02048760
C     -0.05871416    -0.78083938    -1.10593559
C     -0.12359301    -0.46577782    -2.56512767
N     -0.11095862    -2.06787209    -0.64625111
N     -0.04662559    -2.07186209     0.65249230
N      0.04612318    -0.78541442     1.03823903
H      0.96433006     1.85311848     0.75569636
H      0.29775768     2.00051629    -0.87380290
H     -0.78404849     1.98119238     0.52019222
H      0.46501835     0.42249886    -2.81399911
H      0.26552812    -1.30854690    -3.14118736
H     -1.15188900    -0.28458947    -2.89925208
H      0.11836026    -0.57076638     2.02021115
      13
Molecule       3655 -1276.39755812   CC1=C(C)N=NO1
C      0.09836204     1.53076221     0.04967037
C     -0.03739561     0.05671335    -0.08356209
C     -1.09731390    -0.80136671    -0.04263702
C     -2.55586072    -0.56546356     0.15703329
N     -0.57613530    -2.06578287    -0.23362778
N      0.67053319    -2.02628526    -0.38007270
O      1.07392953    -0.65810606    -0.29011972
H      0.74909846     1.78769147     0.89165094
H      0.54007205     1.96469948    -0.85309414
H     -0.87761569     1.99143568     0.21332691
H     -3.13404418    -0.92028566    -0.70201098
H     -2.92394671    -1.09592621     1.04092676
H     -2.76520703     0.49876785     0.28954621
      14
Molecule       3656 -1356.01846958   CC1=C(N)C=NN1
C     -0.06723108     1.52556403     0.11449664
C      0.00233065     0.04294636    -0.02654927
C     -0.01333017    -0.75856096    -1.15719541
N     -0.14743921    -0.30519249    -2.49106875
C      0.06148530    -2.08182877    -0.66423112
N      0.11815571    -2.11516418     0.66546555
N      0.09552286    -0.82021129     1.02397454
H      0.92285320     1.99125298     0.20158413
H     -0.55603056     1.94981154    -0.76728466
H     -0.64692702     1.82069852     0.99576516
H      0.65255042     0.23881741    -2.79550537
H     -0.24905792    -1.08262826    -3.13199518
H      0.06387720    -3.00458270    -1.22780814
H      0.13381994    -0.58537151     2.00122428
      13
Molecule       3657 -1274.81811679   CC1=C(N)C=NO1
C      0.04727495     1.49818291     0.03838931
C     -0.07171601     0.01651542     0.05143035
C     -1.13329170    -0.84204817     0.00951096
N     -2.51025773    -0.56993361     0.00204448
C     -0.51949482    -2.12560401     0.07472233
N      0.78649650    -2.04966341     0.14354855
O      1.07781597    -0.69749744     0.14030386
H      0.89065625     1.81142617    -0.58406331
H     -0.86168137     1.95278670    -0.36743534
H      0.20479630     1.90778580     1.04318095
H     -2.71577893     0.39443868    -0.22687034
H     -3.02200451    -1.17133177    -0.63191582
H     -0.99564617    -3.09658503     0.07001801
      13
Molecule       3658 -1233.22867171   CC1=C(N)N=NN1
C     -0.04907587     1.55763880     0.10911403
C     -0.00269351     0.07413248    -0.01628340
C     -0.02840532    -0.76822755    -1.11083689
N     -0.15357440    -0.43748063    -2.46583806
N      0.01310027    -2.06010496    -0.68262713
N      0.06178878    -2.07821378     0.62319225
N      0.06757847    -0.79998129     1.02608356
H      0.94432676     2.00212087     0.24817700
H     -0.47999402     1.98480514    -0.80063908
H     -0.67241125     1.87393104     0.95221390
H      0.58783191     0.16850497    -2.79615283
H     -0.15759672    -1.28396621    -3.02318446
H      0.10521039    -0.59692865     2.01232425
      12
Molecule       3659 -1154.47309580   CC1=C(N)N=NO1
C      0.10350317     1.53597634     0.02708392
C     -0.02788173     0.05909674    -0.02972288
C     -1.09594669    -0.78681357     0.05709826
N     -2.44993101    -0.50714818     0.26596580
N     -0.60159079    -2.06670287    -0.03715042
N      0.65497639    -2.04860138    -0.17055612
O      1.06878310    -0.69633854    -0.19366395
H      0.93086762     1.82680009     0.68093671
H      0.29604204     1.96664431    -0.96224058
H     -0.82100156     1.96851322     0.41744562
H     -2.87285077     0.00265927    -0.50066876
H     -2.96729777    -1.36588507     0.41075223
      14
Molecule       3660 -1357.43224842   CC1=C(N)NN=C1
C     -0.03899087     1.54629993     0.03508841
C     -0.03281448     0.04926472     0.00344436
C      0.01173280    -0.77228639    -1.11215728
N     -0.00071576    -0.49245421    -2.48432649
N      0.00319213    -2.05015493    -0.65419939
N     -0.03292161    -2.13091201     0.69899191
C     -0.06327487    -0.86270053     1.08668684
H      0.55548982     1.97123310    -0.78337225
H     -1.04833327     1.96974658    -0.04575873
H      0.39148021     1.91947925     0.96921965
H     -0.02792180     0.50437244    -2.65557924
H      0.79291105    -0.88510486    -2.97932491
H     -0.02212617    -2.89301383    -1.20187677
H     -0.09157084    -0.62800432     2.14208036
      13
Molecule       3661 -1231.67433075   CC1=C(N)NN=N1
C     -0.03355278     1.51945981     0.07462346
C     -0.03360024     0.02989318    -0.03022922
C      0.00587595    -0.77196160    -1.15518542
N     -0.00329575    -0.49515369    -2.52181343
N     -0.02736640    -2.03298295    -0.66074809
N     -0.07052982    -2.03205993     0.69656318
N     -0.08273582    -0.78775020     1.06401876
H      0.65549972     1.97727843    -0.64521077
H     -1.02625291     1.95241132    -0.09907267
H      0.28352299     1.81311818     1.07779798
H      0.04347378     0.49943839    -2.70053544
H      0.73510106    -0.95995635    -3.03782719
H     -0.04879901    -2.90668990    -1.16113021
      13
Molecule       3662 -1279.24205854   CC1=C(N)ON=C1
C     -0.03186721     1.54325345     0.05126888
C     -0.00917658     0.04686586     0.01265812
C     -0.02446361    -0.78012965    -1.08123310
N     -0.11887259    -0.52985102    -2.43174601
O     -0.00394460    -2.06652083    -0.71357414
N      0.02225671    -2.13807804     0.69746342
C      0.02166634    -0.88571149     1.08204966
H      0.94567979     1.98801611    -0.17636304
H     -0.75296892     1.95426857    -0.66455462
H     -0.32243177     1.90017784     1.04315533
H      0.30795125     0.33540654    -2.72834215
H      0.15391269    -1.31129676    -3.01144785
H      0.03752021    -0.67206786     2.14324433
      12
Molecule       3663 -1157.69912198   CC1=C(N)ON=N1
C     -0.03871912     1.50958421     0.07206370
C     -0.02796725     0.02066991    -0.02252615
C     -0.01002356    -0.81073147    -1.12326131
N     -0.04341979    -0.53686621    -2.46233486
O     -0.01483732    -2.07210534    -0.73902345
N     -0.04019202    -2.02481359     0.75354563
N     -0.04615775    -0.81413376     1.06008529
H      0.78628178     1.96489935    -0.48984968
H     -0.97271849     1.94553435    -0.30227345
H      0.07195638     1.80520173     1.11736447
H      0.28721158     0.37735167    -2.73015695
H      0.27760036    -1.27983316    -3.06484084
      13
Molecule       3664 -1290.17452851   CC1=C(O)C=NN1
C     -0.02786538     1.52359182     0.10627501
C      0.01690259     0.03942976    -0.02715539
C      0.05370912    -0.77018858    -1.14718955
O      0.05526729    -0.30216163    -2.42990295
C      0.08660957    -2.09580432    -0.66375295
N      0.07171095    -2.12322052     0.66856380
N      0.02980829    -0.83016178     1.02492714
H      0.84025372     1.91624839     0.64903694
H     -0.03053871     1.97383973    -0.88868467
H     -0.92866750     1.86451194     0.63040921
H      0.08351344    -1.05173588    -3.03108106
H      0.12010606    -3.01842503    -1.22599432
H      0.01146482    -0.59662122     2.00298628
      12
Molecule       3665 -1168.88259574   CC1=C(O)N=NN1
C     -0.04176237     1.56461858     0.11366724
C      0.01450901     0.08180101    -0.01063729
C      0.05685526    -0.76422799    -1.09791250
O      0.05699213    -0.41440095    -2.40094071
N      0.10054385    -2.05281236    -0.68736788
N      0.08818567    -2.07703369     0.62231105
N      0.03689397    -0.80214020     1.02812089
H      0.82393669     1.96686326     0.65239743
H     -0.04855230     2.00772835    -0.88435473
H     -0.94516728     1.90115409     0.63526610
H      0.09252103    -1.23500629    -2.90808226
H      0.01964264    -0.60478159     2.01623098
      11
Molecule       3666 -1088.87451093   CC1=C(O)N=NO1
C      0.10384209     1.54545246     0.06810634
C     -0.03467916     0.06899013     0.07145809
C     -1.07469904    -0.78152273    -0.15588111
O     -2.35016646    -0.48626478    -0.46761170
N     -0.61542922    -2.05954486    -0.01468747
N      0.61919008    -2.04581272     0.27959188
O      1.03180208    -0.70486998     0.34519943
H      0.84028609     1.87308589    -0.67299086
H     -0.85907107     1.99965876    -0.17386470
H      0.42815512     1.91583657     1.04618001
H     -2.82790634    -1.31920133    -0.56138325
      13
Molecule       3667 -1291.78534532   CC1=C(O)NN=C1
C      0.04254929     1.54226854     0.00688572
C      0.03286381     0.04437975     0.00179523
C      0.03715052    -0.79686126    -1.09568064
O      0.03440201    -0.57848203    -2.43039682
N      0.03557291    -2.06851133    -0.64036009
N      0.02821809    -2.13372958     0.71642730
C      0.02877329    -0.86156065     1.09223389
H      1.05626808     1.96251651    -0.00155659
H     -0.48791921     1.95764109    -0.85972215
H     -0.46083937     1.93295969     0.89617528
H      0.06256478     0.37138550    -2.58432902
H      0.02742322    -2.91053552    -1.18976459
H      0.02150397    -0.61742078     2.14575484
      15
Molecule       3668 -1481.45572991   CC1=CC(C)=NN1
C      0.00053992     1.51559100     0.09496302
C      0.01120193     0.03071267    -0.06865574
C      0.00538287    -0.77289538    -1.19042483
C      0.02205563    -2.10512428    -0.70629490
C      0.02406813    -3.38045003    -1.48918607
N      0.03718705    -2.12838050     0.62428380
N      0.03032901    -0.82572332     0.98557580
H      0.88740469     1.87411270     0.63043896
H     -0.01433574     1.99904720    -0.88387990
H     -0.88017145     1.85929006     0.64996515
H     -0.00888798    -0.44089812    -2.21683368
H      0.89928682    -3.44755891    -2.14500219
H      0.03843097    -4.23394890    -0.80802758
H     -0.86387903    -3.46200630    -2.12597266
H      0.03896774    -0.59375089     1.96420048
      14
Molecule       3669 -1401.27382498   CC1=CC(C)=NO1
C      0.04750701     1.50105042    -0.01765879
C     -0.08793557     0.02049687     0.03605639
C     -1.11793092    -0.83682118    -0.19145554
C     -0.55645045    -2.12744280     0.03980551
C     -1.21758710    -3.46478097    -0.05822332
N      0.70863808    -2.04171723     0.37816293
O      1.01026183    -0.67812346     0.37687896
H      0.80994177     1.79861654    -0.74501958
H     -0.90218111     1.95696563    -0.30345357
H      0.34811691     1.90269088     0.95559256
H     -2.12697764    -0.59216450    -0.48021725
H     -1.60312706    -3.63838761    -1.06827508
H     -0.50350849    -4.25415386     0.18369696
H     -2.06470798    -3.53485658     0.63204230
      14
Molecule       3670 -1361.82481470   CC1=CC(N)=NN1
C     -0.01868879     1.50314189     0.08545754
C      0.00278360     0.01750271    -0.07109044
C     -0.10689515    -0.78482440    -1.18996505
C     -0.01834607    -2.11261532    -0.69897189
N     -0.14545172    -3.29551920    -1.43077282
N      0.14029172    -2.14178469     0.61970956
N      0.14022737    -0.82854283     0.97766236
H      0.91170201     1.88084585     0.52536963
H     -0.14384790     1.98056903    -0.88840618
H     -0.84391237     1.83293409     0.72717598
H     -0.24556074    -0.45940566    -2.20856748
H      0.33605511    -3.26531077    -2.31949102
H      0.16449700    -4.09425369    -0.89146729
H      0.24518369    -0.59289518     1.94873465
      13
Molecule       3671 -1282.24594637   CC1=CC(N)=NO1
C      0.03733899     1.49070840    -0.00532299
C     -0.08382022     0.00821925    -0.04413413
C     -1.10647732    -0.84814897     0.21435823
C     -0.53328846    -2.13656902    -0.01106194
N     -1.14104912    -3.36593492     0.18742258
N      0.72535085    -2.05482081    -0.38459257
O      1.01441986    -0.67998787    -0.39452314
H      0.80985429     1.80047606     0.70602453
H      0.31757607     1.88623077    -0.98712774
H     -0.91128749     1.94042787     0.29343077
H     -2.10784626    -0.60928093     0.53223765
H     -2.11205997    -3.39518832    -0.08881829
H     -0.61618049    -4.12859219    -0.22039038
      13
Molecule       3672 -1297.75547041   CC1=CC(O)=NN1
C     -0.07919669     1.50231685     0.09868964
C      0.00180328     0.02086361    -0.07470316
C     -0.07648134    -0.77111030    -1.20487701
C      0.07270811    -2.08910058    -0.71967066
O      0.06143183    -3.20812255    -1.47472050
N      0.23105076    -2.13758882     0.59332320
N      0.18387535    -0.82885374     0.96579423
H      0.84474320     1.91369610     0.52125365
H     -0.24664570     1.98316768    -0.86694220
H     -0.90257958     1.78955389     0.76263125
H     -0.21915850    -0.45108884    -2.22322314
H      0.18429596    -3.95306861    -0.87300012
H      0.28241488    -0.59909195     1.93900258
      12
Molecule       3673 -1217.18325458   CC1=CC(O)=NO1
C      0.05703889     1.49056194     0.04436776
C     -0.09227204     0.01289156    -0.03467665
C     -1.12438612    -0.83458706     0.22097160
C     -0.56982012    -2.11211617    -0.06463529
O     -1.22160679    -3.28030525     0.04280980
N      0.67932494    -2.04923518    -0.45665213
O      0.98761603    -0.68216794    -0.43769151
H      0.85202525     1.76549546     0.74513256
H      0.32016544     1.90866097    -0.93266341
H     -0.87610117     1.94702813     0.37916107
H     -2.11990006    -0.60243568     0.55761612
H     -0.60681745    -3.98133029    -0.21268431
      12
Molecule       3674 -1225.57117366   CC1=CN=CN=N1
C     -0.02145626     1.49903904     0.02822943
C      0.00015036    -0.00214786    -0.01085772
C      0.07124773    -0.72679440    -1.21122787
N      0.08886967    -2.04876519    -1.22093065
C      0.03374666    -2.61254921    -0.00661625
N     -0.03432987    -1.98139642     1.16059976
N     -0.05132225    -0.64878802     1.15529837
H      0.87924678     1.91822123    -0.43291144
H     -0.88249673     1.89509436    -0.52077536
H     -0.07762910     1.83464012     1.06465340
H      0.11401204    -0.21662737    -2.17217724
H      0.04541926    -3.69750565     0.04120452
      12
Molecule       3675 -1226.24762886   CC1=CN=NC=N1
C     -0.02338697     1.51370425     0.02986964
C     -0.00002709     0.01292097     0.01563484
C      0.06589602    -0.72418083    -1.17904003
N      0.08692835    -2.04896096    -1.20115466
N      0.04346600    -2.70422676    -0.03818571
C     -0.01861680    -1.97744169     1.07310664
N     -0.04316543    -0.64226614     1.17131955
H      0.87413467     1.92170873    -0.44754357
H     -0.88570029     1.89507015    -0.52773169
H     -0.07569852     1.87243757     1.05836834
H      0.10286406    -0.23207699    -2.14733078
H     -0.05239172    -2.54115805     2.00157376
      11
Molecule       3676 -1072.12377316   CC1=CN=NN=N1
C     -0.02130390     1.51331630     0.03073376
C     -0.00032867     0.01625947    -0.01104018
C      0.07172188    -0.72051634    -1.19798579
N      0.08785753    -2.04044517    -1.18168612
N      0.03333816    -2.65748775     0.00250713
N     -0.03464766    -1.97985351     1.12066795
N     -0.05284303    -0.64673332     1.14027900
H      0.88348456     1.92605244    -0.42821341
H     -0.87713430     1.90451176    -0.52967293
H     -0.08480348     1.85205753     1.06548035
H      0.11703080    -0.24476586    -2.17480719
      15
Molecule       3677 -1479.80663503   CC1=CNN=C1C
C      0.01902302     1.55353398    -0.01481907
C      0.00483067     0.05615868    -0.01687944
C     -0.03321428    -0.79308854    -1.10254486
N     -0.03162780    -2.05621616    -0.61035680
N      0.00527519    -2.09459758     0.73578104
C      0.02765217    -0.81578533     1.10722642
C      0.07120196    -0.44140472     2.55479849
H      0.91696148     1.95143424     0.47294901
H     -0.00531927     1.95183905    -1.03306713
H     -0.84297850     1.96805356     0.52152444
H     -0.06071529    -0.59467371    -2.16308150
H     -0.05366150    -2.92042730    -1.12278946
H      0.96481991     0.14787943     2.79180692
H     -0.79663930     0.16458025     2.84048131
H      0.07972938    -1.34184245     3.17240120
      14
Molecule       3678 -1360.20709529   CC1=CNN=C1N
C     -0.05409862     1.55513202    -0.00158265
C     -0.01461521     0.05983073    -0.01437878
C     -0.00839926    -0.79999257    -1.09330490
N      0.01162427    -2.05944060    -0.60044174
N      0.02908519    -2.09407502     0.75549687
C      0.00622471    -0.81302336     1.10869301
N     -0.06537499    -0.43340802     2.45222582
H      0.86933133     1.99311012     0.40048960
H     -0.18735954     1.95723051    -1.00983364
H     -0.87886177     1.92787366     0.61722320
H     -0.02327013    -0.60318810    -2.15451310
H      0.01171040    -2.92549033    -1.10819867
H      0.13501749    -1.21540933     3.06350408
H      0.54093202     0.34541693     2.67616430
      13
Molecule       3679 -1296.06935246   CC1=CNN=C1O
C     -0.05748104     1.56615935    -0.01934403
C     -0.00906128     0.07135420    -0.02373076
C     -0.12554756    -0.80641051    -1.08302941
N     -0.01534846    -2.06057692    -0.58540804
N      0.16956859    -2.07579009     0.75904121
C      0.17185339    -0.79279816     1.08467240
O      0.33332575    -0.37767703     2.36082879
H      0.87020642     1.99899530     0.37161098
H     -0.20833019     1.95748530    -1.02924622
H     -0.87203880     1.94193584     0.60994025
H     -0.27626595    -0.62455590    -2.13622755
H     -0.05575033    -2.93270695    -1.08091782
H      0.43609062    -1.16837963     2.90481515
      14
Molecule       3680 -1397.90598166   CC1=CON=C1C
C      0.02338387     1.52767260     0.00690362
C      0.00562726     0.03241127    -0.00473582
C     -0.03181488    -0.81984005    -1.06021631
O     -0.03588491    -2.09747403    -0.65059599
N     -0.00006425    -2.11670179     0.74066710
C      0.02451590    -0.86017408     1.11759466
C      0.06658152    -0.50829750     2.56961579
H      0.92318883     1.91660394     0.49710391
H     -0.00048528     1.93011735    -1.00910184
H     -0.83821106     1.93703847     0.54659733
H     -0.05796287    -0.66758168    -2.12878084
H      0.96373406     0.07359941     2.80736991
H     -0.79957832     0.09995457     2.85202830
H      0.06849152    -1.41565518     3.17617069
      13
Molecule       3681 -1278.95089415   CC1=CON=C1N
C     -0.05388197     1.52530009     0.02265807
C     -0.01449658     0.03194358    -0.00098577
C     -0.01471953    -0.82646175    -1.05096299
O      0.00679898    -2.10279193    -0.64489421
N      0.03439549    -2.12573077     0.75540656
C      0.01167124    -0.86295746     1.12047982
N     -0.05677854    -0.49768016     2.45586861
H      0.85388271     1.95268359     0.46714151
H     -0.14347566     1.93281617    -0.98752801
H     -0.90402410     1.89223618     0.60897229
H     -0.03543835    -0.67212929    -2.11965702
H      0.15196710    -1.26542559     3.08084272
H      0.48450156     0.32375503     2.68702929
      12
Molecule       3682 -1213.87063210   CC1=CON=C1O
C     -0.04773713     1.53893138     0.00114294
C     -0.01383367     0.04560080    -0.01102449
C     -0.11739957    -0.83331520    -1.04008067
O     -0.03623463    -2.10560806    -0.61713866
N      0.13150567    -2.10320289     0.77006338
C      0.14163339    -0.83631958     1.10218418
O      0.28574710    -0.42912799     2.37401290
H      0.87905372     1.95507012     0.41016057
H     -0.17954427     1.93594183    -1.00844713
H     -0.86841377     1.91366947     0.62200075
H     -0.24913549    -0.70095020    -2.10359477
H      0.37113437    -1.21692818     2.92750436
      14
Molecule       3683 -1373.37475399   CC1=NC(C)=NN1
C      0.00786799     1.48402058     0.03787796
C      0.01235558    -0.00502846    -0.04669920
N      0.00953097    -0.73147303    -1.15006108
C      0.01666510    -2.02112761    -0.68968651
C      0.01653236    -3.20740950    -1.59361481
N      0.02377479    -2.13060387     0.62983986
N      0.02084505    -0.83003860     1.02347452
H      0.89810650     1.86193030     0.55206573
H     -0.00733184     1.89191984    -0.97316181
H     -0.87057708     1.85539185     0.57644144
H      0.89412148    -3.19623311    -2.24770125
H      0.02293842    -4.12751023    -1.00692383
H     -0.86770019    -3.20281262    -2.23876986
H      0.02467627    -0.60622679     2.00474407
      13
Molecule       3684 -1293.94523291   CC1=NC(C)=NO1
C      0.00215564     1.46932078    -0.06501907
C     -0.06455818    -0.01226934     0.02932484
N     -1.06747455    -0.79554827    -0.23088842
C     -0.54286516    -2.04514669     0.03477772
C     -1.32151378    -3.30550442    -0.11641966
N      0.70203770    -2.03364339     0.43260154
O      1.03131948    -0.66890316     0.43168528
H      0.78119460     1.77613553    -0.76936712
H     -0.96091109     1.85118841    -0.40273889
H      0.24503798     1.90707446     0.90785781
H     -1.66984588    -3.41404698    -1.14791001
H     -0.70573256    -4.16626090     0.14785129
H     -2.20623801    -3.28357871     0.52690632
      13
Molecule       3685 -1255.56800880   CC1=NC(N)=NN1
C      0.01643770     1.47041319     0.02931503
C      0.00930741    -0.01833111    -0.04955101
N      0.16780088    -0.75046985    -1.14185869
C      0.08767291    -2.02911333    -0.66963555
N      0.26619892    -3.11963970    -1.49846920
N     -0.11661762    -2.14304215     0.63632827
N     -0.15787765    -0.82814159     1.01120107
H      0.99510864     1.86677503    -0.25805685
H     -0.72272665     1.89183054    -0.65764619
H     -0.21230960     1.81705909     1.04062751
H      0.00877394    -2.93014836    -2.45585755
H     -0.14490114    -3.96999266    -1.14197332
H     -0.30260003    -0.59028702     1.97767773
      12
Molecule       3686 -1176.63484772   CC1=NC(N)=NO1
C     -0.00648571     1.45982879    -0.03428153
C     -0.06673189    -0.02286066     0.05340566
N     -1.08195060    -0.79879992    -0.18447371
C     -0.54912848    -2.04689563     0.06221726
N     -1.32189298    -3.17601391    -0.01506683
N      0.71466646    -2.05449338     0.41976083
O      1.03682161    -0.67646014     0.42064828
H      0.76714864     1.77270382    -0.74173962
H     -0.97323014     1.84143323    -0.36158152
H      0.24222164     1.89186941     0.93974632
H     -2.10453568    -3.09517811    -0.64568862
H     -0.80774050    -4.03961576    -0.10151748
      12
Molecule       3687 -1189.77113094   CC1=NC(O)=NN1
C      0.02981173     1.46342999     0.00316639
C      0.01548316    -0.02562844    -0.04951789
N      0.23487958    -0.78364052    -1.11609723
C      0.10498175    -2.04360150    -0.62035631
O      0.25280045    -3.13352270    -1.38499916
N     -0.17699858    -2.13958927     0.66544773
N     -0.22919336    -0.81787485     1.00984666
H      1.00650152     1.84851906    -0.30405106
H     -0.71710779     1.87838949    -0.67985024
H     -0.18379118     1.82672514     1.01176465
H      0.45214327    -2.81745598    -2.27422888
H     -0.43226669    -0.56225753     1.96165904
      11
Molecule       3688 -1109.15812700   CC1=NC(O)=NO1
C     -0.03239615     1.45483752    -0.03450056
C     -0.06220308    -0.02916338     0.02535336
N     -1.02801576    -0.83219427    -0.31604388
C     -0.47793594    -2.06028397    -0.04011829
O     -1.13994065    -3.19763429    -0.24578944
N      0.73920189    -2.04903503     0.43848752
O      1.01881089    -0.66548826     0.48167081
H      0.78288667     1.79623226    -0.67924060
H     -0.98117500     1.81996920    -0.42666807
H      0.13504031     1.87541582     0.96151158
H     -2.00644218    -2.96055771    -0.59830735
      12
Molecule       3689 -1226.51934046   CC1=NC=CN=N1
C     -0.01331333     1.48192794     0.01578674
C     -0.00773491    -0.01756451    -0.00297487
N      0.14103818    -0.62643913    -1.19373805
C      0.13922869    -1.94838033    -1.15533694
C     -0.00911348    -2.62737583     0.05456568
N     -0.15245908    -1.97053387     1.20028202
N     -0.15216118    -0.64073731     1.17379269
H      0.92388570     1.86734905    -0.39773999
H     -0.82194932     1.86358834    -0.61532331
H     -0.14107220     1.84545913     1.03525439
H      0.25686135    -2.48160521    -2.09646712
H     -0.01418017    -3.71094011     0.11461516
      11
Molecule       3690 -1092.44503981   CC1=NC=NN=N1
C     -0.00662993     1.48808654     0.01758962
C     -0.01169393    -0.00718564    -0.01694633
N      0.14491584    -0.62292906    -1.19239715
C      0.12376392    -1.94417852    -1.10227479
N     -0.03476236    -2.65037038     0.02270962
N     -0.18406969    -1.97523230     1.14823509
N     -0.17549759    -0.65565766     1.15014433
H      0.93791856     1.86582548    -0.38607615
H     -0.80511082     1.87702369    -0.62195308
H     -0.14256843     1.84522580     1.03797911
H      0.24473154    -2.52178623    -2.01536760
      14
Molecule       3691 -1367.84890560   CC1=NN=C(C)N1
C      0.02795416     1.48994521     0.03592785
C     -0.00519493     0.00188123    -0.01240188
N     -0.14306819    -0.73289897    -1.08688510
N     -0.12421424    -2.06052339    -0.69702359
C      0.02631251    -2.09397425     0.60284089
C      0.10182420    -3.31834811     1.44722044
N      0.10635283    -0.81243192     1.08613425
H      0.97028711     1.86275094     0.45288841
H     -0.07502506     1.87005829    -0.98132074
H     -0.78917886     1.89576020     0.64299658
H      1.05763119    -3.38789195     1.97875325
H     -0.69864229    -3.34704016     2.19505451
H      0.00198306    -4.19028838     0.79942619
H      0.22263573    -0.52926449     2.04480680
      13
Molecule       3692 -1300.14251643   CC1=NN=C(C)O1
C      0.04250364     1.44747998     0.11114266
C     -0.00407573    -0.02727092    -0.03591862
N     -0.14328218    -0.72938455    -1.11043448
N     -0.12350249    -2.07137023    -0.71066453
C      0.02598831    -2.06711692     0.57173990
C      0.11128721    -3.21920028     1.50131760
O      0.11030220    -0.80416417     1.07882143
H      0.99063543     1.76802028     0.55442310
H     -0.06327289     1.90214739    -0.87412404
H     -0.76492616     1.80306385     0.75907307
H      1.06411488    -3.21914377     2.04012822
H     -0.69145937    -3.18408506     2.24466246
H      0.02586839    -4.14150399     0.92623396
      12
Molecule       3693 -1199.63432477   CC1=NNC(=O)N1
C     -0.01477892     1.48922505     0.00491964
C     -0.01933083     0.00223911    -0.01506198
N     -0.10518070    -0.72334383    -1.08876401
N     -0.07159213    -2.02228275    -0.62850813
C      0.03589632    -2.13620983     0.74051011
O      0.08943850    -3.12045521     1.44428496
N      0.06758211    -0.78408295     1.11225727
H      0.90848317     1.87909668     0.44763720
H     -0.09516637     1.85684117    -1.01885740
H     -0.85522234     1.88258475     0.58742911
H     -0.12383652    -2.78915421    -1.27484057
H      0.14406527    -0.48306464     2.06810554
      11
Molecule       3694 -1131.48365889   CC1=NNC(=O)O1
C     -0.01176225     1.45772198     0.05317194
C     -0.02313229    -0.02011048    -0.04344679
N     -0.14939794    -0.72879705    -1.10990481
N     -0.09352498    -2.02574859    -0.63914565
C      0.06701861    -2.10108491     0.71486495
O      0.15577064    -3.03086893     1.46208825
O      0.11215538    -0.75291643     1.09730405
H      0.92944062     1.80896045     0.48777884
H     -0.13026844     1.88259493    -0.94409315
H     -0.82498059     1.80880812     0.69621990
H     -0.16764072    -2.80441476    -1.26906410
      14
Molecule       3695 -1359.82305949   CC1=NNC(N)=C1
C      0.01500535     1.47866025    -0.04885561
C     -0.00887215    -0.01448969     0.04518508
N     -0.08472697    -0.75510906    -1.05420454
N     -0.07581954    -2.03828208    -0.59699896
C      0.00582654    -2.11871577     0.75407007
N     -0.04276358    -3.35022534     1.41375336
C      0.05417018    -0.81738604     1.21412806
H      0.93688656     1.89386874     0.37381802
H     -0.05221578     1.78437954    -1.09511146
H     -0.82196042     1.92730632     0.49783379
H     -0.20634985    -2.79331917    -1.24753746
H      0.61785193    -4.02665296     1.04851110
H      0.11111333    -3.24478764     2.40755999
H      0.13993294    -0.49593691     2.23997341
      13
Molecule       3696 -1254.81185989   CC1=NNC(N)=N1
C      0.00746679     1.45158173    -0.00318794
C     -0.01266140    -0.03945540     0.01507971
N     -0.10607052    -0.75853142    -1.08760816
N     -0.08474875    -2.03975973    -0.59549173
C      0.01960266    -2.01368713     0.75052323
N     -0.00304221    -3.14236473     1.54745140
N      0.07336878    -0.76639895     1.17628703
H      0.93206765     1.83267588     0.44212319
H     -0.06936120     1.81519409    -1.02916022
H     -0.82429948     1.85609498     0.58238466
H     -0.20433458    -2.81992770    -1.21813964
H      0.52509398    -3.92814249     1.19352661
H      0.25791446    -2.91961601     2.49835411
      13
Molecule       3697 -1294.42025758   CC1=NNC(O)=C1
C     -0.02634556     1.47682383    -0.02877222
C      0.00416369    -0.01682516     0.04713203
N     -0.11913267    -0.74778746    -1.05466805
N     -0.04779153    -2.03568916    -0.61744038
C      0.11570874    -2.11696351     0.71960155
O      0.20221324    -3.33943824     1.28858145
C      0.15626881    -0.82741969     1.20488020
H      0.90217114     1.91673259     0.35195076
H     -0.15684030     1.79050996    -1.06668360
H     -0.84877379     1.89177803     0.56455485
H     -0.11583017    -2.79842703    -1.26850626
H      0.31555805    -3.22910420     2.23752097
H      0.27626373    -0.51589400     2.23000031
      12
Molecule       3698 -1190.54045755   CC1=NNC(O)=N1
C     -0.00437107     1.44275272     0.02180614
C      0.00697447    -0.04762245     0.01257815
N     -0.14030879    -0.75022431    -1.09563999
N     -0.06522413    -2.03991234    -0.63366771
C      0.11915390    -2.02510109     0.69619015
O      0.22571538    -3.16020434     1.39419790
N      0.17214142    -0.79690265     1.15467988
H      0.94055606     1.83517875     0.41099686
H     -0.15655733     1.82084436    -0.99035196
H     -0.80308334     1.82005230     0.66822776
H     -0.14587794    -2.82232928    -1.25977142
H      0.35164330    -2.90586422     2.31733416
      14
Molecule       3699 -1356.66919690   CC1=NNC=C1N
C     -0.05178763     1.47660289    -0.03269030
C     -0.01803644    -0.01622723     0.03303655
N     -0.01283206    -0.76227324    -1.07256912
N      0.01078401    -2.02883002    -0.63398881
C      0.02743448    -2.12533761     0.72597332
C      0.00832789    -0.82865513     1.19842366
N     -0.06315292    -0.37253945     2.52779775
H      0.84237253     1.92778856     0.41725852
H     -0.10232994     1.80019799    -1.07433845
H     -0.92009467     1.88250851     0.49952877
H      0.01239802    -2.77835124    -1.30261465
H      0.04559880    -3.07670690     1.23333807
H      0.27745845    -1.05471691     3.19320320
H      0.44875219     0.49096061     2.66179595
      13
Molecule       3700 -1290.37784158   CC1=NNC=C1O
C      0.01803289     1.46702222     0.00826876
C      0.01491310    -0.02772927     0.04839049
N     -0.08018667    -0.75953156    -1.06395220
N     -0.05121678    -2.03286232    -0.64406399
C      0.06002336    -2.15660745     0.70701009
C      0.10533576    -0.86594091     1.18722110
O      0.21536198    -0.51446571     2.49997768
H      0.94022904     1.88721021     0.42932141
H     -0.06192806     1.80567870    -1.02664597
H     -0.82337050     1.89477513     0.56805238
H     -0.11049195    -2.77129975    -1.32265813
H      0.09728078    -3.10946434     1.20772527
H      0.22437993     0.44554731     2.55847730
      14
Molecule       3701 -1358.26307096   CC1=NNN=C1C
C      0.02674208     1.51072129    -0.04838233
C      0.00757125     0.01850935     0.00732028
N     -0.03034867    -0.73312277    -1.09510375
N     -0.03545029    -1.97248402    -0.62118085
N     -0.00430406    -2.10238109     0.69897165
C      0.02392801    -0.84025148     1.13251459
C      0.06501144    -0.49987089     2.58600071
H      0.92738621     1.91825840     0.42454112
H      0.00256148     1.84746962    -1.08656784
H     -0.83456144     1.94262341     0.47361251
H     -0.06184149    -2.77239364    -1.23129812
H      0.96196751     0.07722588     2.83763972
H     -0.80008519     0.10469013     2.88093254
H      0.06554742    -1.41261567     3.18492511
      13
Molecule       3702 -1238.07931990   CC1=NNN=C1N
C     -0.04927498     1.52915227    -0.04527961
C     -0.01867253     0.03834959     0.00868350
N     -0.01641040    -0.72898880    -1.08355332
N      0.00543095    -1.96161950    -0.60527064
N      0.02443535    -2.08445064     0.72599531
C      0.00565159    -0.81809711     1.13701383
N     -0.05776399    -0.46769479     2.48285828
H      0.86392699     1.97273924     0.37107102
H     -0.14218757     1.86322234    -1.08050116
H     -0.89396510     1.93026273     0.52615961
H     -0.00727509    -2.76629845    -1.20776237
H      0.16990683    -1.24613026     3.08775036
H      0.50663345     0.33843239     2.71579266
      12
Molecule       3703 -1172.85096562   CC1=NNN=C1O
C     -0.06724509     1.54045403    -0.06222414
C     -0.01929572     0.05121019     0.00073613
N     -0.13881552    -0.73485253    -1.07217379
N     -0.04264881    -1.96265685    -0.58688781
N      0.13314632    -2.06650068     0.73455213
C      0.14935505    -0.79685900     1.11703525
O      0.30622018    -0.40528177     2.39628216
H      0.85891120     1.98543096     0.31694460
H     -0.21032560     1.86425896    -1.09493023
H     -0.88762248     1.93888415     0.54423454
H     -0.09817650    -2.77484671    -1.17685422
H      0.39771359    -1.19914856     2.93727177
      11
Molecule       3705 -1120.42003944   CC1=NOC(=O)N1
C     -0.01058046     1.51161657     0.04247742
C     -0.00733307     0.02613467    -0.01961446
N     -0.08625110    -0.64767037    -1.11978267
O     -0.04965577    -2.01227084    -0.73042938
C      0.05303504    -2.11630727     0.63133109
O      0.10547438    -3.13480159     1.25749402
N      0.07895689    -0.79906421     1.07195765
H      0.91070021     1.88574082     0.50082847
H     -0.08969999     1.90882507    -0.97011981
H     -0.85586599     1.87627337     0.63519697
H      0.15021093    -0.54119683     2.04078643
      10
Molecule       3706 -1051.25469075   CC1=NOC(=O)O1
C     -0.00684443     1.47770129     0.08788134
C     -0.00972812     0.00421918    -0.05133979
N     -0.10124236    -0.65504122    -1.14713973
O     -0.05650803    -2.01649320    -0.74387933
C      0.06151214    -2.07939786     0.60502416
O      0.12721787    -3.04885707     1.28180685
O      0.09212642    -0.76859953     1.05815851
H      0.92343352     1.81221124     0.55671016
H     -0.10241649     1.93292710    -0.89820450
H     -0.83797248     1.79989388     0.72223074
      13
Molecule       3707 -1282.60425428   CC1=NOC(N)=C1
C     -0.02637117     1.49952389    -0.01966064
C      0.00706891     0.00588237     0.03994075
N     -0.06963716    -0.68763193    -1.07167413
O     -0.00983548    -2.04245000    -0.66417707
C      0.09952906    -2.08757280     0.66844030
N      0.23198716    -3.34000822     1.21878447
C      0.11511933    -0.82484064     1.19025639
H      0.88741411     1.92831344     0.40471297
H     -0.12005003     1.83122925    -1.05542750
H     -0.87119861     1.89535339     0.55356398
H     -0.13438323    -4.08363075     0.64126874
H     -0.06198391    -3.41214422     2.18094736
H      0.19801581    -0.53206096     2.22323380
      12
Molecule       3708 -1178.39187423   CC1=NOC(N)=N1
C     -0.00972979     1.46986318     0.02956718
C      0.00607191    -0.01932348    -0.00024597
N     -0.08971953    -0.68467760    -1.12104323
O     -0.03164820    -2.04175022    -0.69120070
C      0.09176487    -1.99324679     0.63740737
N      0.22192974    -3.16992441     1.30177436
N      0.11809080    -0.78804578     1.13697876
H      0.91533771     1.84856402     0.47458843
H     -0.11328583     1.86901661    -0.98033816
H     -0.83978692     1.82703522     0.64650036
H     -0.12005855    -3.99466978     0.83520220
H      0.05402449    -3.12308096     2.29377735
      13
Molecule       3709 -1274.68508478   CC1=NOC=C1N
C     -0.05791967     1.50003286     0.01454801
C     -0.01691805     0.00724806     0.02757679
N     -0.01253733    -0.68195047    -1.08972278
O      0.01475223    -2.01520394    -0.72445152
C      0.03930725    -2.09895192     0.62418449
C      0.01824132    -0.85429598     1.17141871
N     -0.05622703    -0.44323755     2.50880309
H      0.84012784     1.92900379     0.47525701
H     -0.12115573     1.86314015    -1.01273151
H     -0.92251578     1.87134892     0.57526021
H      0.06147911    -3.09427253     1.03847643
H      0.19556295    -1.17320972     3.16231537
H      0.50669587     0.37701065     2.69695255
      13
Molecule       3710 -1265.69161907   CC1=NON=C1C
C      0.02778620     1.52226903    -0.07671901
C      0.00519808     0.03312679     0.01332678
N     -0.03499197    -0.73488968    -1.04154623
O     -0.04423682    -2.01965076    -0.57409907
N     -0.00949608    -2.04806102     0.79235231
C      0.02138929    -0.80155659     1.17899750
C      0.06518388    -0.40669848     2.61716719
H      0.92946280     1.93036982     0.39210858
H      0.00596625     1.83638021    -1.12139047
H     -0.83425568     1.95987348     0.43781913
H      0.96331041     0.18055458     2.83595070
H     -0.80041243     0.20989128     2.88160252
H      0.06682180    -1.29464888     3.25121908
      12
Molecule       3711 -1146.15232024   CC1=NON=C1N
C     -0.05011854     1.50155528    -0.02730988
C     -0.01707192     0.01234649     0.03560737
N     -0.02207689    -0.75138621    -1.02128732
O     -0.00003931    -2.03734774    -0.57293402
N      0.03225615    -2.08606246     0.80600312
C      0.01407345    -0.83713634     1.19183602
N     -0.04845970    -0.44326540     2.51437445
H      0.85676903     1.93943773     0.40611434
H     -0.12582078     1.83157181    -1.06453046
H     -0.90546357     1.89582558     0.53163776
H      0.15735487    -1.19023147     3.16399783
H      0.47489395     0.39380346     2.72810108
      15
Molecule       3712 -1476.12001690   CCC1=CC=NN1
C     -0.18735930     1.54100336     0.05468925
C      0.06878390     0.02428611    -0.01579641
C      0.84151930    -0.50523784     1.15241966
C      2.17969193    -0.81321514     1.31498283
C      2.30086526    -1.22874040     2.65798203
N      1.13594024    -1.18972836     3.29718698
N      0.27020148    -0.74558628     2.36287184
H      0.75650189     2.09212402     0.09572279
H     -0.74673139     1.88121794    -0.82216862
H     -0.76414219     1.80527310     0.94665369
H     -0.88960294    -0.50459459    -0.09632969
H      0.62398533    -0.21061785    -0.92905763
H      2.95052969    -0.74775305     0.56372897
H      3.18594878    -1.55884754     3.18221931
H     -0.69901379    -0.64047654     2.61224416
      14
Molecule       3713 -1395.16188275   CCC1=CC=NO1
C      0.02215818     1.55744073     0.18377858
C     -0.03435505     0.04524502    -0.09478720
C     -1.42682202    -0.48710368    -0.15221885
C     -2.17944106    -1.05383315    -1.13582019
C     -3.42245838    -1.31137375    -0.50002319
N     -3.42671486    -0.93578175     0.75438042
O     -2.15467401    -0.40985606     0.97860312
H      1.06036613     1.89726366     0.23396901
H     -0.48518533     2.11986376    -0.60552196
H     -0.46374885     1.79454465     1.13354309
H      0.45646223    -0.18556978    -1.04494576
H      0.51820460    -0.49031435     0.68676502
H     -1.89142908    -1.25715640    -2.15357283
H     -4.31502101    -1.75928211    -0.91419311
      14
Molecule       3714 -1348.87929436   CCC1=CN=NN1
C      0.13003707     1.54811343     0.16819314
C     -0.09831175     0.04334660    -0.06161900
C      0.59067278    -0.48718586    -1.27789896
C      0.13618064    -0.92603621    -2.50129608
N      1.19685842    -1.29015205    -3.27590659
N      2.29523105    -1.10386044    -2.60568172
N      1.93718437    -0.61781894    -1.39825193
H      1.19186924     1.77549695     0.30721049
H     -0.22494860     2.13074482    -0.68649693
H     -0.40410865     1.88569402     1.06099152
H      0.22743170    -0.51669487     0.82421462
H     -1.16928253    -0.15344602    -0.16921680
H     -0.87865833    -1.00092167    -2.85803682
H      2.65519400    -0.41118568    -0.72210476
      13
Molecule       3715 -1271.35614704   CCC1=CN=NO1
C     -0.18195238     1.56916043    -0.03298710
C      0.09786412     0.05748136     0.02740532
C      0.82008159    -0.44881568    -1.17422309
C      2.03623572    -1.03314973    -1.36189337
N      2.16663880    -1.27719215    -2.70761729
N      1.14820411    -0.89364985    -3.33190228
O      0.23143021    -0.34030644    -2.36577823
H      0.75027304     2.13812080    -0.09243943
H     -0.78719787     1.81707376    -0.90844072
H     -0.72251754     1.88916959     0.86167841
H      0.69532043    -0.18590961     0.91106726
H     -0.84897643    -0.48722818     0.12333601
H      2.80523857    -1.29150932    -0.65449375
      15
Molecule       3716 -1474.46401941   CCC1=CNN=C1
C     -0.14627154     1.56341844     0.00003568
C      0.05636971     0.03858925    -0.03268789
C      0.76241135    -0.49404103     1.18034876
C      2.08816105    -0.86281032     1.30316953
N      2.26942065    -1.25208969     2.58973728
N      1.14892732    -1.16925345     3.32947527
C      0.23659949    -0.70878821     2.47850695
H      0.81504027     2.08380662     0.05535346
H     -0.67137678     1.90909859    -0.89634014
H     -0.73389590     1.86254937     0.87366399
H     -0.92069692    -0.45003128    -0.13145086
H      0.62226023    -0.23197987    -0.93149866
H      2.89373547    -0.87974294     0.58535542
H      3.11251405    -1.59283118     3.01879914
H     -0.77663660    -0.54829850     2.81966041
      14
Molecule       3717 -1349.16167362   CCC1=CNN=N1
C      0.04611280     1.56481324    -0.18631303
C     -0.03651430     0.05883832     0.11165725
C     -1.42726607    -0.48127954    -0.00904848
C     -1.97186109    -1.34137123    -0.93461807
N     -3.26782065    -1.45709743    -0.55692356
N     -3.52902265    -0.72001371     0.53682538
N     -2.41778827    -0.12985717     0.86752399
H      1.06777391     1.93256574    -0.05090175
H     -0.26062887     1.77932268    -1.21499316
H     -0.61351202     2.12225825     0.48394297
H      0.62398824    -0.49499356    -0.56427476
H      0.32655285    -0.12747300     1.12891864
H     -1.56405717    -1.85783177    -1.78713072
H     -4.00565744    -2.00289991    -0.97202075
      14
Molecule       3718 -1391.57190108   CCC1=CON=C1
C      0.09477650     1.55144103     0.14406191
C     -0.08974635     0.03902707    -0.06543692
C      0.64454864    -0.48753710    -1.26211535
C      0.15126008    -0.95474011    -2.43991748
O      1.14037315    -1.32200845    -3.26978511
N      2.35884080    -1.09952298    -2.63831283
C      2.05291153    -0.60968883    -1.46358818
H      1.15065902     1.80658988     0.27895703
H     -0.27420841     2.11349131    -0.71912170
H     -0.44886417     1.88945338     1.03142648
H      0.24634222    -0.49314622     0.83303497
H     -1.15600902    -0.18829847    -0.17165758
H     -0.85134403    -1.08503715    -2.81807934
H      2.85235057    -0.35667186    -0.78021045
      13
Molecule       3719 -1269.18998436   CCC1=CON=N1
C      0.41029969     1.17714936     0.58288386
C     -0.33626905     0.34879286    -0.46642495
C      0.56939795    -0.35160030    -1.42685816
C      1.92315888    -0.39117135    -1.54268689
O      2.25731979    -1.16586982    -2.57467117
N      1.02849719    -1.63397892    -3.12995121
N      0.09005809    -1.15039960    -2.44967637
H      1.07130837     0.54935484     1.18938939
H      1.01997529     1.95691759     0.11473411
H     -0.29568435     1.66700772     1.25821266
H     -0.97133195    -0.39715261     0.02679263
H     -1.02189309     0.99071515    -1.03287409
H      2.72921472     0.06042208    -0.98929805
      14
Molecule       3720 -1366.84489045   CCC1=NC=NN1
C      0.08929698     1.56860541     0.10893595
C      0.01948584     0.04119208    -0.03394386
C      0.68800594    -0.44807884    -1.27935357
N      0.47783347    -0.01654569    -2.51325403
C      1.32014621    -0.78359891    -3.25849560
N      2.03967217    -1.66014543    -2.57883876
N      1.61909923    -1.42710545    -1.31046704
H      1.12518696     1.90821803     0.20111435
H     -0.34477579     2.04907972    -0.77063927
H     -0.45992586     1.89668598     0.99584878
H      0.47338982    -0.44737699     0.83600827
H     -1.03057851    -0.27480543    -0.05505470
H      1.40602917    -0.69297450    -4.33114276
H      2.00446844    -1.96267926    -0.54982552
      13
Molecule       3721 -1286.14215266   CCC1=NC=NO1
C     -0.71711550     1.15678391    -0.17968096
C      0.51360302     0.27608791     0.09991454
C      1.05335117    -0.36704550    -1.13109555
N      1.08266797    -1.63067209    -1.44377648
C      1.67203731    -1.60084457    -2.68365345
N      1.99067181    -0.41614234    -3.12448079
O      1.57595214     0.42292620    -2.08112576
H     -0.47376735     1.95752368    -0.88268374
H     -1.53277120     0.56494762    -0.60447174
H     -1.07196553     1.61091945     0.74910308
H      1.30557309     0.88243476     0.55396128
H      0.26771935    -0.52580555     0.79935349
H      1.86811235    -2.48653956    -3.27045284
      15
Molecule       3722 -1476.36788314   CCC1=NNC=C1
C      0.06425277     1.44448867    -0.36729031
C     -0.08075925     0.06584052     0.29849256
C     -1.44422935    -0.53343958     0.12135739
N     -2.29537717    -0.59669914     1.14543830
N     -3.40813163    -1.15861805     0.63175587
C     -3.29323233    -1.45755714    -0.68401689
C     -2.02721749    -1.06475209    -1.05705662
H      1.07220556     1.84515097    -0.21986097
H     -0.12076789     1.38616227    -1.44475708
H     -0.65147718     2.15621825     0.05522031
H      0.67439914    -0.61538796    -0.11264247
H      0.11592212     0.14975628     1.37154733
H     -4.19610295    -1.31796820     1.23538231
H     -4.09872318    -1.91733066    -1.23486571
H     -1.58344404    -1.15079287    -2.03596324
      14
Molecule       3723 -1366.62337961   CCC1=NNC=N1
C     -0.12525589     1.52694656     0.05739064
C      0.14079201     0.01498420    -0.00889482
C      0.79924043    -0.50792209     1.22753675
N      2.00989477    -1.04896415     1.22242019
N      2.19306509    -1.36155498     2.52952792
C      1.11255236    -1.00431604     3.24965636
N      0.20784216    -0.45991538     2.46306251
H      0.81178585     2.08610535     0.14202227
H     -0.64476308     1.86777003    -0.84311310
H     -0.74349408     1.76990801     0.92569376
H     -0.80988983    -0.51292914    -0.14910498
H      0.77770716    -0.22813332    -0.86391477
H      3.04857764    -1.80063008     2.82647059
H      1.03297030    -1.15863830     4.31552883
      14
Molecule       3724 -1352.72906495   CCC1=NNN=C1
C      0.20109497     1.49342737     0.22309078
C     -0.17026309     0.04577631    -0.14295092
C      0.63315903    -0.49053930    -1.28711187
N      0.22728867    -0.37678473    -2.55642583
N      1.21415837    -0.93345545    -3.24763946
N      2.23500431    -1.40992812    -2.55087446
C      1.88602617    -1.13550701    -1.29357732
H      1.25486372     1.57017089     0.50902234
H      0.03525954     2.16090466    -0.62745717
H     -0.40517375     1.84916773     1.06173663
H     -0.02754438    -0.60111860     0.72984065
H     -1.23094505    -0.00491876    -0.40753073
H      1.18025049    -1.00586173    -4.25144388
H      2.52665053    -1.40842369    -0.46974878
      13
Molecule       3725 -1228.37363095   CCC1=NNN=N1
C      0.03072396     1.54111826     0.07598507
C     -0.03464281     0.01121521    -0.06728499
C      0.66558971    -0.47886443    -1.29111409
N      0.05106351    -0.97049769    -2.36367836
N      1.08458942    -1.23262892    -3.15414167
N      2.26750424    -0.93773468    -2.63791935
N      2.01825265    -0.45465588    -1.44986197
H      1.06911017     1.88165496     0.10880372
H     -0.46260309     2.03479237    -0.76669686
H     -0.46590857     1.86032582     0.99662263
H      0.42809156    -0.45731369     0.80788869
H     -1.07393509    -0.32542913    -0.10949746
H      0.98300934    -1.63376682    -4.07431308
      14
Molecule       3726 -1393.93572925   CCC1=NOC=C1
C      0.29285097     1.43675722     0.29421937
C     -0.22862411     0.07823619    -0.20108455
C      0.59289264    -0.48921323    -1.31941084
N      0.07288246    -0.62744139    -2.51714945
O      1.08323252    -1.16046937    -3.31690868
C      2.18153290    -1.32554025    -2.56816379
C      1.95379688    -0.92417475    -1.29410663
H      1.32084266     1.36050499     0.66250862
H      0.27983733     2.17606255    -0.51189452
H     -0.32966269     1.81163037     1.11183134
H     -0.23904937    -0.63554553     0.63153719
H     -1.25947817     0.17519543    -0.55325199
H      3.03958663    -1.73804808    -3.07651686
H      2.63692811    -0.93549148    -0.46118544
      13
Molecule       3727 -1285.21657620   CCC1=NOC=N1
C      0.07790523     1.54101639     0.05685206
C     -0.06028915     0.01513056    -0.06109232
C      0.65096481    -0.52931714    -1.25594576
N      0.03302757    -1.15596625    -2.22274661
O      1.06382735    -1.47944251    -3.12014646
C      2.18274970    -1.00213781    -2.57777890
N      2.01832026    -0.40792021    -1.44123652
H      1.13070455     1.83137203     0.10225353
H     -0.37741583     2.04305054    -0.80196226
H     -0.41855180     1.89841631     0.96312925
H      0.36108277    -0.46069581     0.83202580
H     -1.11151458    -0.27823703    -0.12399400
H      3.10021494    -1.15555966    -3.12737642
      13
Molecule       3728 -1259.13163508   CCC1=NON=C1
C      0.07556060     1.44979206    -0.36520057
C     -0.06164113     0.07584334     0.31192385
C     -1.42189513    -0.52351311     0.13831579
N     -2.25998702    -0.67026040     1.13137335
O     -3.38966187    -1.22860714     0.59943666
N     -3.25638470    -1.43488794    -0.74323492
C     -2.06175901    -1.00908067    -1.04179209
H      1.08449435     1.84588575    -0.22076784
H     -0.10927672     1.38599180    -1.44218190
H     -0.63675445     2.16467332     0.05621743
H      0.68582979    -0.61304300    -0.09892974
H      0.13712892     0.16156510     1.38358690
H     -1.69348962    -1.05873827    -2.05499676
      12
Molecule       3729 -1137.40923081   CCC1=NON=N1
C     -0.00668493     1.54137373    -0.10678794
C     -0.02573190     0.01554988     0.08415265
C     -1.40868748    -0.53902777     0.09876259
N     -1.98924692    -1.10846480     1.11626496
O     -3.22538864    -1.43822662     0.67112075
N     -3.34580888    -1.03617166    -0.65583630
N     -2.26262575    -0.49961800    -0.99532017
H      1.02433218     1.90226627    -0.14553793
H     -0.50473141     1.82401922    -1.03799772
H     -0.51522792     2.04588533     0.71967388
H      0.52710039    -0.46514333    -0.73062669
H      0.46165706    -0.26531220     1.02114845
      15
Molecule       3730 -1473.95385421   CCN1C=CC=N1
C     -0.02036873     1.52996407    -0.16963375
C     -0.05204602     0.02865529     0.11736017
N     -1.39337392    -0.52657079     0.03737911
C     -1.91893070    -1.30823882    -0.93826515
C     -3.23673110    -1.54122749    -0.60108562
C     -3.41148336    -0.84480128     0.61109249
N     -2.29441680    -0.22979708     0.99460803
H      1.00039405     1.91129827    -0.06959903
H     -0.37164117     1.74234078    -1.18377380
H     -0.66301371     2.05997115     0.53700202
H      0.56806170    -0.52113293    -0.59635829
H      0.33230200    -0.17541784     1.12106878
H     -1.32302965    -1.63431164    -1.77638798
H     -3.95591892    -2.13077402    -1.14579238
H     -4.29874011    -0.76987108     1.22286485
      14
Molecule       3731 -1346.88883432   CCN1C=CN=N1
C      0.02631879     1.48993110    -0.30237437
C     -0.04168032     0.05140736     0.21147530
N     -1.36864582    -0.53250149     0.07251895
C     -1.94517948    -1.10975211    -1.00836945
C     -3.21707099    -1.41765585    -0.58934008
N     -3.35627949    -1.01889156     0.70418353
N     -2.23780969    -0.48107943     1.10230892
H      1.03353263     1.89067273    -0.15517367
H     -0.20979118     1.54200378    -1.36930329
H     -0.68198395     2.12189061     0.23934290
H      0.66724794    -0.59075349    -0.31959331
H      0.19567719     0.00812231     1.27646669
H     -1.42097470    -1.25058385    -1.93870199
H     -4.01896117    -1.89817515    -1.12591486
      14
Molecule       3732 -1363.06916598   CCN1C=NC=N1
C     -0.15816411     1.54059526     0.10356297
C      0.11019813     0.04052267    -0.00781530
N      0.74115494    -0.50025872     1.18617350
C      0.25092437    -1.35275619     2.10865986
N      1.14263284    -1.57771566     3.05723570
C      2.19221628    -0.81259202     2.65359523
N      2.00200440    -0.14038048     1.52863653
H      0.77587652     2.07815982     0.28084739
H     -0.60461977     1.90971471    -0.82429489
H     -0.84405287     1.75550985     0.92809175
H     -0.81901513    -0.51733561    -0.15550447
H      0.76557345    -0.17091354    -0.85799575
H     -0.73996842    -1.77742069     2.04426167
H      3.12222799    -0.75055269     3.19889830
      14
Molecule       3733 -1355.03139719   CCN1C=NN=C1
C     -0.03252306     1.55940425     0.03343481
C      0.00551124     0.03033361    -0.00443898
N      0.67895574    -0.49272898    -1.18745133
C      0.14026169    -0.76694502    -2.41317689
N      1.05985358    -1.16852881    -3.25335609
N      2.26163298    -1.16074076    -2.57260865
C      2.00985427    -0.75483980    -1.35415299
H      0.97881248     1.97521392     0.03497193
H     -0.56395049     1.95851635    -0.83490168
H     -0.54623086     1.89853090     0.93783606
H      0.52354656    -0.36451711     0.87449118
H     -1.00797888    -0.38129653     0.01062030
H     -0.91280817    -0.66442205    -2.62719720
H      2.73375269    -0.64073064    -0.56154287
      13
Molecule       3734 -1222.83334984   CCN1C=NN=N1
C      0.15111683     1.53608638     0.15917940
C     -0.11189304     0.05183778    -0.09147987
N      0.66684070    -0.46780935    -1.20963203
C      1.80087524    -1.18954879    -1.23712910
N      2.15786276    -1.38741732    -2.48749235
N      1.21099855    -0.76302878    -3.23629867
N      0.31602427    -0.20858773    -2.48693935
H      1.20101683     1.71298042     0.40932575
H     -0.09766887     2.12177498    -0.72881903
H     -0.46605687     1.88533827     0.99170565
H      0.14237289    -0.55096865     0.78443058
H     -1.16458887    -0.12376792    -0.32569713
H      2.31430615    -1.54470977    -0.35850514
      14
Molecule       3735 -1351.62276575   CCN1N=CC=N1
C     -0.02674152     1.53862229     0.01015720
C     -0.02495666     0.00992028     0.00268262
N     -1.37129243    -0.54444411     0.01253321
N     -2.03015419    -0.77498278     1.14233297
C     -3.22838275    -1.19290834     0.72662893
C     -3.24015032    -1.18927361    -0.67363027
N     -2.04903726    -0.76920035    -1.10723189
H      1.00150166     1.91215467     0.00238177
H     -0.54346557     1.92694312    -0.87149102
H     -0.52687838     1.91825942     0.90504888
H      0.46527360    -0.37885371    -0.89214443
H      0.48219074    -0.38742968     0.88424032
H     -3.99438781    -1.47364333     1.43151371
H     -4.01789857    -1.46637221    -1.36699893
      13
Molecule       3736 -1226.44843189   CCN1N=CN=N1
C     -0.06551000     1.54347969    -0.02858884
C      0.05424137     0.02136706     0.00761202
N      0.68878620    -0.50801068    -1.19392981
N      0.11327112    -0.49284251    -2.38982055
C      1.06384460    -1.03622333    -3.14089243
N      2.16676371    -1.36466013    -2.43326471
N      1.91303781    -1.02047843    -1.19370390
H      0.92145059     2.00959695    -0.09157056
H     -0.65945146     1.86231490    -0.88832747
H     -0.55687261     1.89405037     0.88326371
H      0.67618673    -0.31583861     0.83845659
H     -0.92892228    -0.44892393     0.09187076
H      0.95921895    -1.19919129    -4.20119510
      12
Molecule       3737 -1089.67270297   CCN1N=NN=N1
C     -0.02192074     1.54723343     0.01594459
C      0.00688377     0.01997366    -0.00744636
N      0.68385225    -0.49412367    -1.19629351
N      0.07892740    -0.73457950    -2.34830763
N      1.02240602    -1.12273451    -3.15231454
N      2.19404643    -1.11395676    -2.48895810
N      1.98565045    -0.71993628    -1.26890117
H      0.99245925     1.95376507     0.02015320
H     -0.55518204     1.93797292    -0.85422997
H     -0.53580289     1.88641787     0.91937634
H      0.54667863    -0.38521107     0.85013104
H     -0.99988245    -0.40095596    -0.02338498
      15
Molecule       3738 -1474.60458153   CN1C=C(C)C=N1
C     -0.04712011     1.42798335     0.06390842
N      0.02362750    -0.01444462    -0.00972533
C      0.08634134    -0.79178784    -1.12135889
C      0.04668256    -2.10987941    -0.70916210
C      0.10541187    -3.34374793    -1.55731817
C     -0.04794919    -2.01006311     0.69812176
N     -0.06509598    -0.74682440     1.11658286
H      0.45142728     1.86159737    -0.80573657
H     -1.08535028     1.77703477     0.09165621
H      0.45895485     1.75560937     0.97303845
H      0.15787282    -0.35839799    -2.10735008
H      0.98355187    -3.95692849    -1.32466188
H     -0.77619547    -3.97822632    -1.41217927
H      0.15538793    -3.08967194    -2.61995924
H     -0.09529230    -2.81201552     1.42164546
      14
Molecule       3739 -1349.88017196   CN1C=C(C)N=N1
C     -0.02200036     1.46039257     0.04488046
N      0.04385471     0.01830337    -0.06807543
C     -0.02773244    -0.76356713    -1.17305069
C      0.09000969    -2.05093745    -0.70054638
C      0.08395915    -3.34965956    -1.43808877
N      0.22595451    -1.98465482     0.65646238
N      0.19795016    -0.73902633     1.03504349
H      0.79298177     1.93076297    -0.51252724
H     -0.97825674     1.83561517    -0.33052342
H      0.07361846     1.70419434     1.10288410
H     -0.15135799    -0.35648799    -2.16284418
H      1.01715921    -3.89811616    -1.27504908
H     -0.73340714    -3.99204782    -1.09530477
H     -0.03493910    -3.19039726    -2.51280482
      14
Molecule       3740 -1351.53240439   CN1C=C(N)C=N1
C      0.01977714     1.41473806     0.05207655
N     -0.03184290    -0.02764879    -0.01968157
C     -0.03462282    -0.80270883    -1.14313466
C     -0.01042442    -2.11915366    -0.71857643
N     -0.08876569    -3.28767934    -1.49630729
C      0.01015280    -2.02510809     0.69133197
N      0.00201284    -0.75675205     1.10350604
H      1.01710466     1.79530097    -0.19737131
H     -0.70892229     1.85551061    -0.63438903
H     -0.22562103     1.70174419     1.07433676
H     -0.06144461    -0.36971731    -2.13048302
H      0.32814155    -3.17751307    -2.41173453
H      0.34303574    -4.07951769    -1.03741993
H      0.02052725    -2.82851832     1.41390781
      13
Molecule       3741 -1229.47491006   CN1C=C(N)N=N1
C      0.00543314     1.44398171     0.04291296
N     -0.01099573     0.00168929    -0.07392553
C      0.01445580    -0.76441012    -1.19964835
C     -0.01364843    -2.05764654    -0.71937844
N     -0.06971181    -3.27176477    -1.40006773
N     -0.05574825    -2.01122243     0.63948414
N     -0.05920440    -0.75968213     1.02408566
H      0.91928586     1.85770803    -0.39353258
H     -0.86231248     1.88293364    -0.45800135
H     -0.02990033     1.68024220     1.10626546
H      0.04208625    -0.34421405    -2.19005908
H      0.54103277    -3.31878613    -2.20426137
H      0.11840535    -4.04115647    -0.76959335
      13
Molecule       3742 -1285.33894054   CN1C=C(O)C=N1
C     -0.06885475     1.41881817     0.06811747
N      0.01947614    -0.02190658    -0.02276776
C      0.13396689    -0.77293393    -1.15389024
C      0.12174796    -2.09031138    -0.74052977
O      0.22377031    -3.16993125    -1.56466623
C     -0.00748298    -2.03216047     0.66202552
N     -0.07146756    -0.76810343     1.08687640
H      0.72961991     1.88735472    -0.51436225
H     -1.03565745     1.78326113    -0.29627084
H      0.04228592     1.68641135     1.11850087
H      0.21640815    -0.33508284    -2.13466395
H      0.19138715    -3.96804841    -1.02926851
H     -0.04933194    -2.84653096     1.37137205
      12
Molecule       3743 -1164.93430616   CN1C=C(O)N=N1
C     -0.06076361     1.44577105     0.05359945
N     -0.00033111     0.00478660    -0.07657597
C      0.07576468    -0.74552795    -1.21011588
C      0.10515878    -2.03546240    -0.73069062
O      0.17842021    -3.18081376    -1.43355765
N      0.04786898    -2.01448386     0.61978392
N     -0.01657684    -0.76553372     1.01677100
H      0.83296854     1.90927648    -0.37353946
H     -0.94752387     1.84140572    -0.44954607
H     -0.11473768     1.66906250     1.11891576
H      0.10103101    -0.32529909    -2.19950575
H      0.17896135    -3.89933987    -0.78799949
      15
Molecule       3744 -1476.61951443   CN1C=CC(C)=N1
C     -0.11209840     1.38531924     0.08497837
N      0.00836989    -0.05117230    -0.01933335
C      0.29245817    -0.79011853    -1.11908016
C      0.29879127    -2.11002702    -0.72311571
C      0.00265601    -2.07321767     0.65987536
C     -0.12266393    -3.21556721     1.61867201
N     -0.17171395    -0.81801407     1.07629423
H      0.06575287     1.82769928    -0.89674954
H     -1.11375896     1.66004919     0.42736382
H      0.62064599     1.77883445     0.79509531
H      0.46431166    -0.32620570    -2.07803493
H      0.48881373    -2.97396459    -1.33969429
H      0.80707861    -3.79201480     1.68001042
H     -0.36014300    -2.83931290     2.61596983
H     -0.91387535    -3.90986044     1.31467097
      14
Molecule       3745 -1357.03503492   CN1C=CC(N)=N1
C     -0.01471461     1.38117972     0.11200747
N     -0.00017407    -0.05565855    -0.01388270
C     -0.11963753    -0.80189084    -1.13365413
C     -0.04170196    -2.12646920    -0.75634603
C      0.12593777    -2.07563609     0.64874941
N      0.32737222    -3.14736112     1.51989398
N      0.14391942    -0.82247460     1.09851959
H      0.92636818     1.73807002     0.54147203
H     -0.14652059     1.82146617    -0.87811006
H     -0.83646526     1.70171421     0.75975237
H     -0.24520001    -0.34375737    -2.10268993
H     -0.08462750    -2.99457135    -1.39350486
H     -0.24549334    -3.95126283     1.30173597
H      0.19355362    -2.86956360     2.48387903
      13
Molecule       3746 -1292.82512851   CN1C=CC(O)=N1
C      0.01553780     1.37684610     0.10586780
N      0.01473670    -0.06094604    -0.01681444
C     -0.17697935    -0.80984714    -1.12598825
C     -0.08919625    -2.13661260    -0.75452878
C      0.16330810    -2.07357663     0.63092025
O      0.32898391    -3.13313551     1.45023831
N      0.22762203    -0.82846777     1.08431367
H      0.98186946     1.72953832     0.47863265
H     -0.17060439     1.81375761    -0.87688282
H     -0.76641442     1.70326577     0.79807464
H     -0.35938600    -0.35127961    -2.08568364
H     -0.18950631    -3.01089340    -1.37436844
H      0.48555989    -2.78128912     2.33546812
      14
Molecule       3747 -1367.29042218   CN1C=NC(C)=N1
C     -0.14296120     1.39581473     0.06435206
N      0.02223796    -0.03873628    -0.00075723
C      0.40697127    -0.81542962    -1.03204164
N      0.43046952    -2.08457218    -0.67538721
C      0.03789457    -2.03880781     0.63325901
C     -0.09275559    -3.25287959     1.48993504
N     -0.22011189    -0.81715731     1.08378241
H      0.10187045     1.82243368    -0.91013994
H     -1.17571503     1.64667633     0.31977046
H      0.52157574     1.81931060     0.82182445
H      0.65446635    -0.41529324    -2.00451582
H      0.86334842    -3.78086281     1.56121484
H     -0.41927990    -2.97293775     2.49283137
H     -0.81745315    -3.95251034     1.06181146
      13
Molecule       3748 -1249.57843092   CN1C=NC(N)=N1
C      0.02603275     1.39616791     0.08582628
N      0.00445507    -0.04383801    -0.00164751
C     -0.16327840    -0.83804978    -1.07006670
N     -0.11578252    -2.11333182    -0.72534122
C      0.09343028    -2.04010094     0.62118592
N      0.26960103    -3.17172105     1.39198758
N      0.16985189    -0.81027079     1.11820572
H      0.99031121     1.73938062     0.47099237
H     -0.13285713     1.81146400    -0.91126302
H     -0.76486590     1.74785610     0.75425197
H     -0.31533459    -0.45288494    -2.06772450
H     -0.18484241    -3.98540113     1.00465482
H      0.06534848    -3.03361542     2.37079631
      12
Molecule       3749 -1183.77716049   CN1C=NC(O)=N1
C     -0.02143008     1.41094685     0.03795908
N      0.00790228    -0.03264309    -0.00230714
C     -0.16856557    -0.86568210    -1.03931610
N     -0.06177548    -2.12690879    -0.64969464
C      0.18810250    -1.98942684     0.67872269
O      0.36989804    -3.03911704     1.49015256
N      0.24350069    -0.75008683     1.13575255
H      0.94014643     1.79824824     0.38475322
H     -0.22243165     1.78565732    -0.96743792
H     -0.80627111     1.75349949     0.71731643
H     -0.36895601    -0.52157093    -2.04308593
H      0.28513312    -3.82730554     0.94029547
      12
Molecule       3750 -1191.94607876   CN1C=NNC1=O
C      0.00528055     1.46339923    -0.00734544
N      0.03274214     0.01730057    -0.03435529
C      0.08483782    -0.82818633    -1.11217286
N      0.09828511    -2.07931397    -0.77080618
N      0.05292168    -2.04033320     0.60347859
C      0.01035754    -0.76899514     1.12985886
O     -0.03466888    -0.39396542     2.28329185
H      0.90522203     1.88530501    -0.46484630
H     -0.87751014     1.85254231    -0.52353037
H     -0.03472547     1.75652214     1.04357963
H      0.11132952    -0.48346370    -2.13434699
H      0.05120545    -2.89307905     1.13431741
      11
Molecule       3752 -1111.87336048   CN1C=NOC1=O
C     -0.00647648     1.45244955    -0.00209625
N      0.01366910     0.00341512    -0.03662989
C      0.06320457    -0.83983568    -1.10842648
N      0.06825094    -2.08667995    -0.77917495
O      0.01800836    -2.08015487     0.63788975
C     -0.01590188    -0.79436367     1.10358582
O     -0.06118575    -0.46026572     2.25447891
H      0.89925910     1.86854910    -0.45205468
H     -0.88484010     1.84514727    -0.52186626
H     -0.05130964     1.74073002     1.04944438
H      0.09508391    -0.50554117    -2.13509569
      14
Molecule       3753 -1354.31854643   CN1N=CC(C)=N1
C     -0.04111187     1.42646754     0.03002976
N     -0.03851341    -0.02073794    -0.00132492
N      0.00510025    -0.70327602    -1.13868335
C      0.05297526    -1.97391168    -0.73572578
C      0.04017946    -2.01280386     0.66980296
C      0.07003150    -3.17639519     1.60674462
N     -0.01528647    -0.75084353     1.10955490
H      0.95061523     1.80981899     0.28900872
H     -0.32227669     1.77900983    -0.96140641
H     -0.76227907     1.76899872     0.77381231
H      0.08691488    -2.78059732    -1.45110515
H      0.95668591    -3.79813982     1.44418601
H      0.08321271    -2.82279662     2.63963335
H     -0.80674839    -3.81971254     1.47586203
      13
Molecule       3754 -1234.17119093   CN1N=CC(N)=N1
C      0.00702589     1.37883418     0.07786640
N      0.00190805    -0.06518602     0.02353702
N     -0.06615405    -0.73351819    -1.11425934
C     -0.07019229    -2.01420918    -0.73664158
C      0.00219602    -2.06278873     0.66916587
N     -0.03947405    -3.16358681     1.51753035
N      0.05073460    -0.81248779     1.13352787
H      0.89752006     1.73238863     0.60424344
H      0.01070308     1.74305012    -0.94843325
H     -0.88220112     1.74381542     0.59978107
H     -0.12323654    -2.81232003    -1.45931968
H      0.45530283    -3.96906538     1.16066839
H      0.27239856    -2.93567656     2.45228367
      12
Molecule       3755 -1168.88761581   CN1N=CC(O)=N1
C      0.00690085     1.37459332     0.09166488
N      0.00872873    -0.06952636     0.02406961
N     -0.16448700    -0.72868636    -1.10924649
C     -0.09758490    -2.01505262    -0.75543259
C      0.12141411    -2.06576340     0.62954564
O      0.25179419    -3.16330964     1.39611278
N      0.18698816    -0.82872732     1.11250522
H      0.96539838     1.73689454     0.47292426
H     -0.15609314     1.74507043    -0.91929902
H     -0.79327990     1.72161890     0.75091260
H     -0.20390571    -2.81114295    -1.47255781
H      0.39288571    -2.86844785     2.30416602
      15
Molecule       3756 -1476.13068456   CN1N=CC=C1C
C      0.02175038     1.40285431    -0.00622169
N      0.00784134    -0.04284551     0.03204374
N     -0.02777045    -0.74029626    -1.12621299
C     -0.03245905    -2.01498471    -0.74915425
C     -0.00016333    -2.14543432     0.65259668
C      0.02540696    -0.84800221     1.13080085
C      0.06471106    -0.31248650     2.52413533
H      0.92496958     1.80317275     0.46644431
H      0.00448526     1.69713489    -1.05478790
H     -0.85417556     1.82153055     0.50078377
H     -0.05882779    -2.79243779    -1.49875594
H      0.00428983    -3.04865772     1.24175089
H      0.95932932     0.29488383     2.70726092
H     -0.80533783     0.31621781     2.74883068
H      0.07159911    -1.13773212     3.23907771
      14
Molecule       3757 -1354.83812427   CN1N=CC=C1N
C     -0.04393747     1.41187020    -0.01343519
N     -0.00929944    -0.03085795     0.02210083
N      0.03638365    -0.74723066    -1.13372651
C      0.05121546    -2.01313274    -0.73555158
C      0.03807232    -2.13540957     0.66893518
C      0.00466717    -0.82787739     1.12240707
N     -0.09566017    -0.28008453     2.40721485
H      0.95173394     1.85090467     0.12869848
H     -0.42116523     1.71144513    -0.99104249
H     -0.71095326     1.78226776     0.76988829
H      0.07576888    -2.80230715    -1.47335696
H      0.05526737    -3.03121730     1.26842461
H     -0.08858917    -1.00195953     3.11552734
H      0.63556354     0.39050679     2.61675383
      13
Molecule       3758 -1289.27656246   CN1N=CC=C1O
C     -0.01717433     1.42213476    -0.02928368
N     -0.01199318    -0.02269279     0.01691503
N     -0.04716146    -0.75573145    -1.13035525
C      0.02251900    -2.01576877    -0.72126245
C      0.11089897    -2.12677468     0.68360034
C      0.08839932    -0.81281752     1.10923998
O      0.14550323    -0.22574234     2.32745766
H      0.99920558     1.82500496    -0.10053343
H     -0.58444000     1.72949331    -0.90820423
H     -0.49024993     1.81270278     0.87342234
H      0.00253194    -2.81373373    -1.44958593
H      0.17451518    -3.01439794     1.29162920
H      0.15790132    -0.91434036     2.99898501
      14
Molecule       3759 -1366.81602502   CN1N=CN=C1C
C     -0.03018635     1.42502319    -0.04351329
N     -0.02590221    -0.02037167     0.02187149
N     -0.15606531    -0.75123389    -1.11620405
C     -0.14082890    -1.98922889    -0.65475556
N     -0.01274180    -2.10481216     0.69348927
C      0.05522534    -0.84355164     1.09532066
C      0.20014943    -0.38825997     2.50884372
H      0.31584387     1.83108981     0.90793477
H      0.63946983     1.75197245    -0.84119241
H     -1.03642513     1.80259199    -0.24995946
H     -0.22158545    -2.83990374    -1.31521030
H      1.10917772     0.20511756     2.65633654
H     -0.65100623     0.22073420     2.83202008
H      0.25667874    -1.26935699     3.14857249
      13
Molecule       3760 -1248.48342690   CN1N=CN=C1N
C     -0.01573850     1.42413711    -0.02767670
N      0.00594596    -0.01895793     0.01601391
N      0.05117759    -0.76840819    -1.13109145
C      0.03129888    -1.99745558    -0.65570893
N     -0.00436527    -2.10909062     0.70243031
C     -0.01527295    -0.84324010     1.08707592
N     -0.12019182    -0.38981455     2.39189708
H      0.99316385     1.84998020     0.02522084
H     -0.47657807     1.72999444    -0.96718927
H     -0.61121123     1.80164347     0.80798795
H      0.04676533    -2.85537496    -1.31174092
H     -0.04072460    -1.16142884     3.04103078
H      0.52202777     0.35286386     2.63521170
      12
Molecule       3761 -1184.34756660   CN1N=CN=C1O
C     -0.01487413     1.44311247    -0.06191856
N      0.02912011    -0.00010622     0.00309633
N      0.05959765    -0.77181536    -1.12991428
C      0.09321497    -1.99247780    -0.63449552
N      0.08688438    -2.07997611     0.72897556
C      0.04632877    -0.81118457     1.07562074
O      0.02323380    -0.31436635     2.31878870
H      0.86703418     1.82402466    -0.58337575
H     -0.91182831     1.76927354    -0.59472222
H     -0.03337685     1.83366463     0.95604648
H      0.12359273    -2.86169831    -1.27447968
H      0.04160762    -1.07088986     2.91844505
      12
Molecule       3762 -1192.84843738   CN1N=CNC1=O
C      0.08122908     1.41240205    -0.05123319
N      0.08222053    -0.02876348    -0.00980312
N      0.18446907    -0.78160165    -1.15856179
C      0.15304958    -2.00922817    -0.74490872
N      0.03544364    -2.08990465     0.61736869
C     -0.01432102    -0.79033702     1.13851981
O     -0.11558746    -0.43691323     2.29514614
H      1.01183016     1.78883802    -0.48600038
H     -0.76319765     1.78322153    -0.63962115
H     -0.00914040     1.75878729     0.97963227
H      0.21234950    -2.86830177    -1.39407970
H     -0.01164102    -2.91434804     1.18976528
      11
Molecule       3764 -1123.22688930   CN1N=COC1=O
C      0.10184383     1.41990620    -0.05893757
N      0.07074365    -0.02272220    -0.01217565
N      0.19290107    -0.79252379    -1.15178111
C      0.11695108    -1.99372125    -0.70781920
O     -0.04584706    -2.09985242     0.63060990
C     -0.07936176    -0.78433109     1.11485424
O     -0.21212207    -0.47862744     2.26581045
H      1.05485012     1.77132107    -0.46394300
H     -0.71531238     1.80254442    -0.67667466
H     -0.01502073     1.77455679     0.96606241
H      0.17000297    -2.89771474    -1.29219522
      13
Molecule       3765 -1230.89245395   CN1N=NC(C)=N1
C     -0.04651249     1.43719957     0.02171566
N     -0.00934172    -0.01068776     0.02891080
N     -0.00604505    -0.73351935    -1.08281458
N      0.03148376    -1.98512322    -0.70283833
C      0.04998173    -1.97539290     0.65468271
C      0.09298358    -3.20264872     1.49763531
N      0.02478599    -0.73666734     1.14101019
H      0.84177256     1.83367824     0.51816847
H     -0.06948373     1.75554845    -1.01969879
H     -0.93943373     1.78804315     0.54353628
H      0.98567018    -3.79387841     1.27359947
H      0.10308223    -2.93215957     2.55448614
H     -0.77697279    -3.83632505     1.30171350
      12
Molecule       3766 -1112.67280754   CN1N=NC(N)=N1
C      0.00680742     1.38869615     0.05863151
N     -0.00809941    -0.05756384     0.04973697
N     -0.06545801    -0.76506144    -1.06050979
N     -0.06257323    -2.02768756    -0.69998071
C     -0.00428645    -2.02276639     0.65665706
N     -0.04273189    -3.17170980     1.40955788
N      0.03476008    -0.79334731     1.16677629
H      0.92009800     1.74845034     0.53835090
H     -0.02920849     1.71933675    -0.97861413
H     -0.86009317     1.76662321     0.60569723
H      0.26393183    -3.99056202     0.90566265
H      0.37171380    -3.08583628     2.32526417
      11
Molecule       3767 -1045.91270264   CN1N=NC(O)=N1
C     -0.05249796     1.39951334     0.02727863
N      0.00096515    -0.04721569     0.05059688
N     -0.05076983    -0.77936474    -1.04536918
N      0.02314357    -2.03275067    -0.65321906
C      0.11744413    -1.98403439     0.69351406
O      0.21227334    -3.06257171     1.47160373
N      0.10723153    -0.75117809     1.18153220
H      0.86006022     1.81040798     0.46471118
H     -0.14209963     1.70217406    -1.01523726
H     -0.91595464     1.74652076     0.59900306
H      0.19885417    -3.83303863     0.88952657
      14
Molecule       3768 -1349.80424331   CN1N=NC=C1C
C      0.02349398     1.44264934     0.01076688
N      0.00557200    -0.00306146     0.06618843
N     -0.03530795    -0.72047860    -1.08146746
N     -0.04304058    -1.97921190    -0.75479153
C     -0.00752794    -2.08224751     0.60065718
C      0.02432045    -0.82040080     1.15189730
C      0.06948774    -0.33304545     2.55997929
H      0.93319943     1.84038940     0.47081399
H     -0.00299637     1.72386059    -1.04177537
H     -0.84724824     1.86432076     0.52202783
H     -0.00674106    -3.03845237     1.09955127
H      0.96861740     0.26177411     2.75871137
H     -0.79730032     0.29173806     2.80494568
H      0.07309464    -1.18186198     3.24676727
      13
Molecule       3769 -1227.91429401   CN1N=NC=C1N
C     -0.05942462     1.41856530    -0.00444855
N     -0.00440510    -0.02374337     0.04574942
N      0.01971827    -0.76338575    -1.10079623
N      0.04008330    -2.01228472    -0.75157827
C      0.04786155    -2.10681171     0.60595256
C      0.02121588    -0.83169909     1.13335484
N     -0.07034663    -0.32933122     2.43008122
H      0.89283488     1.86860707     0.29865181
H     -0.27042185     1.69926128    -1.03624722
H     -0.85400974     1.78776654     0.65030704
H      0.06774520    -3.05601834     1.11659291
H     -0.00388920    -1.06223462     3.12357673
H      0.61019009     0.39205231     2.63899869
      12
Molecule       3770 -1161.43280332   CN1N=NC=C1O
C     -0.04637905     1.42781583    -0.01063010
N     -0.02733658    -0.01752491     0.04421205
N     -0.18567539    -0.77231891    -1.08083230
N     -0.12416953    -2.01856117    -0.72374911
C      0.07266877    -2.10284154     0.62174832
C      0.13511221    -0.81954339     1.11676967
O      0.30833145    -0.26414945     2.33352372
H      0.90165994     1.84102946     0.34437048
H     -0.20061580     1.70380233    -1.05350264
H     -0.85958440     1.82756249     0.60129223
H      0.15497335    -3.04586413     1.13702838
H      0.40869536    -0.96448305     2.98612984
      11
Molecule       3772 -1053.84316731   CN1N=NNC1=O
C      0.06130198     1.43137725    -0.05305511
N      0.08394506    -0.01232486    -0.00509055
N      0.20670694    -0.77801194    -1.12095498
N      0.19639585    -2.00146915    -0.77588030
N      0.06617191    -2.04887459     0.57550283
C     -0.01266867    -0.78850639     1.14280030
O     -0.13113103    -0.44646269     2.29825072
H      0.99118164     1.81700891    -0.47820654
H     -0.78447074     1.78361597    -0.64868037
H     -0.04412505     1.77556519     0.97720847
H      0.03659312    -2.93298856     1.05392276
      10
Molecule       3774  -975.39569855   CN1N=NOC1=O
C      0.06367661     1.42054260    -0.04391877
N      0.04946341    -0.02661841    -0.00893919
N      0.17089051    -0.79139464    -1.11047977
N      0.12728067    -2.00042763    -0.79247382
O     -0.03359304    -2.09245518     0.61052781
C     -0.08366923    -0.82091742     1.11722462
O     -0.21255576    -0.50578175     2.26502016
H      1.01161569     1.78459887    -0.44632742
H     -0.76335256     1.79707840    -0.64999668
H     -0.05246972     1.75480156     0.98814679
      12
Molecule       3775 -1154.81069589   CN=C1NC=NO1
C     -0.04122257     1.42274395     0.04628523
N     -0.05077642    -0.03295413     0.00943383
C      0.52875537    -0.60271451    -0.95029351
N      0.63399921    -1.97326074    -1.16487320
C      1.35021133    -2.15749025    -2.30746315
N      1.71728297    -1.05591227    -2.86504351
O      1.19623835    -0.03498516    -2.01178041
H      0.96691426     1.84230469    -0.07078888
H     -0.66813340     1.85441084    -0.74567803
H     -0.44117667     1.75364903     1.00769156
H      0.24998805    -2.66608560    -0.54778459
H      1.59141916    -3.12751848    -2.71553688
      12
Molecule       3776 -1093.90713687   CN=C1NN=NN1
C      0.02476980     1.41802049     0.00345417
N      0.05003531    -0.03360978    -0.01941954
C     -1.07433524    -0.62188913    -0.03179047
N     -2.39360902    -0.17976459    -0.02877718
N     -3.28528257    -1.21740107    -0.04694279
N     -2.62465595    -2.29620830    -0.06186909
N     -1.30293060    -1.98972833    -0.05403669
H      1.04980397     1.79612773     0.01968825
H     -0.46733448     1.85117513    -0.88352377
H     -0.48523263     1.82348336     0.89348641
H     -2.73155410     0.76519937    -0.01481634
H     -0.60749260    -2.71496823    -0.06191651
      11
Molecule       3777 -1084.17572002   CN=C1OC=NO1
C      0.02636479     1.43555802     0.09870464
N      0.33935227     0.01549374     0.11886624
C      0.65740308    -0.56407042    -0.93481541
O      0.96809396    -1.91415918    -0.98890003
C      1.25261389    -2.15065668    -2.28230917
N      1.17032304    -1.14922759    -3.06893516
O      0.77917525    -0.08128987    -2.21487288
H      0.70314589     1.95901160     0.78217363
H      0.09982866     1.90071629    -0.89090144
H     -0.99010713     1.58150112     0.47903189
H      1.52831046    -3.15144809    -2.57567973
      10
Molecule       3778  -937.15966408   CN=C1ON=NO1
C      0.03369811     1.46348697     0.08601441
N     -0.05506199     0.03873806     0.36438695
C     -1.09916648    -0.58702667     0.12564829
O     -2.30350560    -0.15576542    -0.40080497
N     -3.14160546    -1.26836674    -0.45953401
N     -2.55077026    -2.26302974    -0.03074385
O     -1.26363495    -1.93447004     0.35998589
H      0.86020276     1.63673470    -0.61030630
H     -0.87960941     1.89801183    -0.33650812
H      0.27703973     1.99042855     1.01396904
      14
Molecule       3779 -1350.41669255   CNC1=CC=NN1
C     -0.05502002     1.42736385    -0.02737686
N     -0.10319815    -0.02491621     0.05320815
C      0.61349973    -0.62085409     1.08248350
C      1.27687430    -0.09586888     2.17923224
C      1.74177937    -1.23164382     2.88244265
N      1.41296559    -2.37011301     2.29076881
N      0.71936677    -1.97174728     1.18945298
H      0.96414459     1.82877139    -0.13661319
H     -0.65550792     1.75507111    -0.87889605
H     -0.49282672     1.85495146     0.87952660
H      0.04804392    -0.46839910    -0.84310056
H      1.41488507     0.94361512     2.42350603
H      2.31449447    -1.25433954     3.79869726
H      0.29968216    -2.66705389     0.59695189
      13
Molecule       3780 -1272.33129676   CNC1=CC=NO1
C     -0.08790111     1.45131840     0.07395281
N     -0.01586370     0.01326183    -0.14538163
C     -1.13164782    -0.76643631    -0.04495840
C     -1.31576330    -2.12342949     0.05919168
C     -2.72414937    -2.24843967     0.05157744
N     -3.35349394    -1.10312374    -0.04132426
O     -2.31393081    -0.13941917    -0.10004485
H      0.88521838     1.88672796    -0.16157092
H     -0.83200788     1.88595265    -0.59621254
H     -0.35825878     1.71832570     1.10477273
H      0.82965457    -0.43774816     0.16520266
H     -0.56805205    -2.89504839     0.12150059
H     -3.31278817    -3.15414816     0.11222655
      13
Molecule       3781 -1222.87727551   CNC1=CN=NN1
C     -0.04256445     1.43218048    -0.02996930
N     -0.11368996    -0.02099493     0.04440833
C      0.60273056    -0.63090106     1.05658491
C      1.27911141    -0.14645279     2.15985399
N      1.75318395    -1.20561513     2.87875041
N      1.42623879    -2.31456053     2.29840474
N      0.71689929    -1.97680682     1.18263776
H      0.98050032     1.81387554    -0.16323820
H     -0.65861871     1.77364731    -0.86431079
H     -0.45107118     1.86118241     0.88967005
H     -0.00874298    -0.46909478    -0.85551291
H      1.44845216     0.87159190     2.46629175
H      0.32703915    -2.70243782     0.60374696
      12
Molecule       3782 -1149.66511825   CNC1=CN=NO1
C     -0.04251520     1.47358976     0.06835803
N      0.10427974     0.02882971    -0.01959851
C      0.63689877    -0.70000818     0.98979568
C      0.68335418    -2.06984649     1.19766236
N      1.38391170    -2.25577863     2.34664739
N      1.77104115    -1.20269932     2.87691632
O      1.26667695    -0.07857046     1.96203967
H      0.91022610     1.92009848     0.35940283
H     -0.32066008     1.85629341    -0.91546096
H     -0.80341835     1.77981244     0.79802542
H     -0.53044989    -0.46388672    -0.62572864
H      0.28215046    -2.88166913     0.61739172
      14
Molecule       3783 -1346.94531017   CNC1=CNN=C1
C     -0.01647140     1.44227251     0.07927415
N      0.03233535     0.01581537    -0.19551146
C     -1.15809069    -0.70492729    -0.06056940
C     -1.31210829    -2.07966705     0.01526572
N     -2.65389674    -2.30571413     0.07995809
N     -3.38484207    -1.18710540     0.05058040
C     -2.48480133    -0.20552109    -0.03176416
H      0.99134179     1.85571675    -0.00647863
H     -0.64268187     1.94257830    -0.66701310
H     -0.41527508     1.69209590     1.07621500
H      0.81157146    -0.43606766     0.26122674
H     -0.59349610    -2.88320385     0.02355606
H     -3.12069131    -3.19323068     0.14797681
H     -2.81574584     0.82083431    -0.06977249
      13
Molecule       3784 -1224.67948270   CNC1=CNN=N1
C      0.04460568     1.40256604     0.12607210
N     -0.02776002     0.00167218    -0.24091556
C     -1.23657637    -0.65249413    -0.10990379
C     -2.52595170    -0.15890655    -0.07739373
N     -3.28591751    -1.28770045     0.00999636
N     -2.53945986    -2.39249173     0.04031112
N     -1.29053967    -2.01462203    -0.03073024
H      1.07629032     1.74628247     0.02521959
H     -0.56859153     2.00065770    -0.55782379
H     -0.29597899     1.60789509     1.15393137
H      0.74044977    -0.56714192     0.08476087
H     -2.94728962     0.82954518    -0.11086257
H     -4.28848344    -1.36868590     0.05774351
      13
Molecule       3785 -1264.84385378   CNC1=CON=C1
C      0.00356726     1.43376209     0.03645619
N     -0.15427247    -0.00730416    -0.06001781
C      0.55555517    -0.65906206    -1.06108559
C      1.20649203    -0.15564666    -2.15015239
O      1.70302384    -1.16581456    -2.90256006
N      1.39458738    -2.36936954    -2.30455618
C      0.71575580    -2.06851582    -1.22598360
H      1.05243690     1.75431901     0.14532807
H     -0.40190942     1.90696851    -0.86469903
H     -0.56684123     1.80215977     0.89170241
H     -0.09281858    -0.47498820     0.83298028
H      1.38789337     0.83981255    -2.51836996
H      0.35434136    -2.86210569    -0.58658741
      12
Molecule       3786 -1144.06334122   CNC1=CON=N1
C      0.04101914     1.40747743     0.10457313
N     -0.17837111    -0.00841145    -0.12652492
C      0.53241150    -0.62140741    -1.13266252
C      1.20165429    -0.13501673    -2.21652852
O      1.67099889    -1.18773221    -2.91514197
N      1.28572663    -2.33946921    -2.22711997
N      0.62864597    -1.99518959    -1.20170443
H      1.09504395     1.66065210     0.29953458
H     -0.29044017     1.98109885    -0.76816371
H     -0.56034037     1.72723631     0.95754952
H     -0.24142213    -0.57900203     0.70388904
H      1.41260708     0.84591987    -2.60225065
      13
Molecule       3787 -1244.13604130   CNC1=NC=NN1
C      0.10707530     1.39222531    -0.08206595
N     -0.17768525    -0.01229841     0.14363377
C      0.54628449    -0.73466090     1.05397849
N      0.63861506    -2.05526987     1.08901033
C      1.41164778    -2.26719137     2.19288939
N      1.80978206    -1.19095921     2.83884881
N      1.24175751    -0.19558782     2.08240559
H      1.15342583     1.58854246    -0.36081595
H     -0.53903031     1.75885059    -0.88148264
H     -0.12713131     1.97793288     0.81470135
H     -0.41489948    -0.56010005    -0.66915916
H      1.68985062    -3.25670064     2.52493883
H      1.36390643     0.76542751     2.34856129
      12
Molecule       3788 -1167.11992164   CNC1=NC=NO1
C     -0.06450996     1.44985062    -0.05592530
N      0.09248491     0.00654820    -0.00277165
C      0.60866658    -0.71038457    -1.01995633
N      0.61243581    -2.01665645    -1.14978097
C      1.29691238    -2.15671412    -2.32443418
N      1.69584322    -1.06083173    -2.90805112
O      1.21994818    -0.05579494    -2.01352040
H      0.86987333     1.90975202    -0.38437237
H     -0.86358958     1.76497951    -0.73925349
H     -0.29433389     1.81292475     0.94732793
H     -0.48516423    -0.52435190     0.62809501
H      1.50880174    -3.11934427    -2.76911447
      14
Molecule       3789 -1352.43099795   CNC1=NNC=C1
C      0.08292896     1.38947067     0.12979697
N     -0.20242950    -0.00132666    -0.17241307
C      0.53663058    -0.63390788    -1.16069132
N      0.70170401    -1.95668144    -1.13201900
N      1.40245335    -2.22652220    -2.26239277
C      1.69019630    -1.12311192    -2.98279974
C      1.14702218    -0.05249761    -2.30376460
H      1.13348464     1.58182200     0.40075515
H     -0.16291336     2.01947665    -0.73156097
H     -0.55333909     1.70946965     0.95848326
H     -0.30753628    -0.58962053     0.64204197
H      1.65271983    -3.17887429    -2.45962850
H      2.24685455    -1.17462376    -3.90551781
H      1.18040839     0.98425959    -2.59268959
      13
Molecule       3790 -1245.03714490   CNC1=NNC=N1
C     -0.04726775     1.41415980    -0.07047761
N     -0.04741332    -0.01574139     0.17607575
C     -1.22122062    -0.71664114     0.07517716
N     -2.41933006    -0.14044066     0.08704368
N     -3.24219565    -1.23176311     0.02536671
C     -2.51923761    -2.36049298    -0.03262504
N     -1.22998698    -2.08494045    -0.00483387
H      0.95912067     1.80263160     0.10129245
H     -0.36416146     1.68025579    -1.08979212
H     -0.73144017     1.90405817     0.62706582
H      0.74557609    -0.53345644    -0.16923596
H     -4.23948302    -1.10478070     0.01920768
H     -2.95985995    -3.34462454    -0.09264696
      13
Molecule       3791 -1228.45457967   CNC1=NNN=C1
C      0.06607221     1.39787501    -0.08802869
N     -0.17818170    -0.01321916     0.15180093
C      0.56536375    -0.66025967     1.11797098
N      0.72010825    -1.98799986     1.11645310
N      1.43879089    -2.20418329     2.22285142
N      1.77016279    -1.14492151     2.93299756
C      1.22694157    -0.13348315     2.25116461
H      1.10944833     1.62865818    -0.35427232
H     -0.58292391     1.73631523    -0.89863886
H     -0.19263767     1.97951973     0.80304704
H     -0.29461907    -0.57114437    -0.68138154
H      1.71651336    -3.13261038     2.49264271
H      1.32965250     0.88366376     2.59004875
      12
Molecule       3792 -1105.91578558   CNC1=NNN=N1
C      0.06609918     1.41608784     0.02846025
N     -0.11843316    -0.01886370    -0.12308100
C      0.56170938    -0.69065094    -1.09760240
N      0.71255980    -2.01691758    -1.12008706
N      1.37726666    -2.15960319    -2.27015695
N      1.63150129    -1.04186446    -2.91378772
N      1.12145929    -0.08027432    -2.18092556
H      1.07844393     1.69178725     0.35602931
H     -0.12389850     1.90846606    -0.92702712
H     -0.65567294     1.78509131     0.76030360
H     -0.23975569    -0.54830494     0.72600579
H      1.66730805    -3.05965586    -2.61991516
      13
Molecule       3793 -1270.54226726   CNC1=NOC=C1
C      0.02544151     1.43310118     0.14359967
N     -0.04061502     0.03280325    -0.23834459
C     -1.21535283    -0.66712153    -0.08275935
N     -1.19893894    -1.97519489     0.09341750
O     -2.54614804    -2.36054449     0.13691887
C     -3.30929848    -1.27315524     0.00421408
C     -2.55254402    -0.15794740    -0.13712456
H      1.02982994     1.80661373    -0.06784361
H     -0.67453809     2.02044754    -0.45860718
H     -0.19817386     1.61487308     1.20563837
H      0.76835909    -0.51664170     0.01475492
H     -4.37579711    -1.43954540     0.02720709
H     -2.88470402     0.85746686    -0.26697235
      12
Molecule       3794 -1164.59733357   CNC1=NOC=N1
C      0.02520106     1.43026527     0.06613044
N     -0.09203276    -0.00688540    -0.10237239
C      0.58843781    -0.64169118    -1.09135455
N      1.18609023    -0.02079470    -2.08838079
O      1.68542491    -1.09748302    -2.86351742
C      1.33630246    -2.20603031    -2.22320554
N      0.66635871    -2.02434098    -1.13241088
H      1.04149986     1.74641440     0.33820584
H     -0.24190641     1.92840322    -0.86936364
H     -0.66984146     1.75252284     0.84378055
H     -0.24450957    -0.56990505     0.71849680
H      1.63810588    -3.14539124    -2.66429156
      12
Molecule       3795 -1135.25122574   CNC1=NON=C1
C      0.02916534     1.42580605     0.13468338
N     -0.04533060     0.01779233    -0.22026852
C     -1.22359592    -0.66736711    -0.07657294
N     -1.28176474    -1.97190481     0.06451018
O     -2.62773737    -2.27436779     0.10589388
N     -3.39154487    -1.15815861     0.00670988
C     -2.56163261    -0.16004993    -0.10522940
H      1.03841622     1.78514412    -0.07540538
H     -0.65993291     2.00746231    -0.48539188
H     -0.20082766     1.62689483     1.19117829
H      0.76517340    -0.53422570     0.01888521
H     -2.91978298     0.85229690    -0.20033835
      11
Molecule       3796 -1015.83240874   CNC1=NON=N1
C      0.01199554     1.44628166     0.06356612
N     -0.08929384     0.00554017    -0.09924205
C      0.58756854    -0.62175439    -1.08893728
N      1.18856025    -0.05134845    -2.10370604
O      1.65962375    -1.12223823    -2.82917304
N      1.32341696    -2.28643085    -2.19193842
N      0.67969461    -2.00702660    -1.14624188
H      1.02716045     1.77219468     0.32576040
H     -0.27245254     1.93875674    -0.86969607
H     -0.67891701     1.75979781     0.84772232
H     -0.24908655    -0.55658795     0.72108671
      13
Molecule       3797 -1280.55041578   COC1=CC=NN1
C      0.00248129     1.41349414     0.03488667
O     -0.00683458    -0.00395228    -0.00613565
C      0.60399256    -0.65089467     1.00320232
C      0.73983832    -2.01236180     1.18218426
C      1.45602894    -2.12462781     2.39279832
N      1.74724106    -0.94746300     2.93283058
N      1.21267987    -0.04989578     2.05937488
H      1.02675306     1.80903656     0.01364832
H     -0.52704032     1.75003129    -0.85678296
H     -0.51816416     1.79300195     0.92432794
H      0.37299546    -2.78644892     0.53034576
H      1.77128678    -3.02904078     2.89314898
H      1.30637867     0.93083347     2.25299726
      12
Molecule       3798 -1203.15779044   COC1=CC=NO1
C      0.01391041     1.41638909    -0.04335526
O      0.00530560    -0.01671932    -0.00600926
C      0.58163216    -0.65333312    -1.01625147
C      0.72166654    -1.99302597    -1.24345259
C      1.41732875    -2.02009876    -2.47527244
N      1.68035482    -0.82840545    -2.95660904
O      1.13269705     0.06258362    -2.00212183
H      1.03822638     1.79938955    -0.04922232
H     -0.51473741     1.78585583    -0.92651632
H     -0.50092668     1.73328118     0.86311147
H      0.38130174    -2.80674479    -0.62859840
H      1.74348282    -2.88331284    -3.03962685
      11
Molecule       3799 -1079.01257211   COC1=CN=NO1
C     -0.00103649     1.43022312    -0.01664825
O      0.01163819    -0.00654591    -0.01587618
C      0.59527720    -0.60144195    -1.04118395
C      0.73594015    -1.95258950    -1.26900142
N      1.40271683    -2.06316418    -2.44976930
N      1.68680617    -0.97303238    -2.97033839
O      1.13645149     0.09425623    -2.01098065
H      1.01864748     1.82396588    -0.01255849
H     -0.53454619     1.80986768    -0.89186303
H     -0.52093216     1.71511454     0.89720022
H      0.41440971    -2.79566649    -0.68564157
      13
Molecule       3800 -1279.00988004   COC1=CNN=C1
C      0.01128071     1.41266332     0.00908543
O      0.03440168    -0.00273074     0.00381703
C     -1.18110483    -0.60350543     0.01178791
C     -1.37297092    -1.97276114     0.00875550
N     -2.72049873    -2.14936046     0.01922864
N     -3.41441930    -1.00501499     0.02873816
C     -2.48276525    -0.04860223     0.02432254
H      1.05208131     1.74046115     0.00170337
H     -0.49970174     1.80904344    -0.87858115
H     -0.48502933     1.80262811     0.90784733
H     -0.67307131    -2.79113971     0.00026390
H     -3.22016908    -3.02168224     0.02041396
H     -2.77962350     0.98824060     0.03025032
      12
Molecule       3801 -1156.56646739   COC1=CNN=N1
C      0.00479265     1.40926166    -0.02807643
O     -0.00171865    -0.01795089     0.00569788
C      0.59021943    -0.62491946    -1.03224550
C      0.71117686    -1.98551219    -1.22610942
N      1.37890637    -2.05946011    -2.40589910
N      1.65401543    -0.85296260    -2.91009678
N      1.17088926     0.02941200    -2.06871036
H      1.02778052     1.79824067    -0.03817043
H     -0.51929672     1.78459323    -0.91259917
H     -0.51061490     1.72784737     0.87881644
H      0.39769998    -2.84333013    -0.65915306
H      1.67145515    -2.88043649    -2.91119849
      12
Molecule       3802 -1195.84667762   COC1=CON=C1
C      0.02354170     1.39674958     0.00762264
O      0.02163707    -0.02192992     0.00285336
C     -1.19945319    -0.59032504     0.01024383
C     -2.45534098    -0.05944348     0.02183174
O     -3.36401757    -1.05963075     0.02529133
N     -2.70717653    -2.27697786     0.01585847
C     -1.42883949    -1.99562299     0.00700829
H      1.06839156     1.70867590     0.00055609
H     -0.48390283     1.79411964    -0.88145786
H     -0.46999551     1.78809540     0.90714439
H     -2.84999667     0.94198250     0.02844417
H     -0.69714428    -2.79002677    -0.00147486
      11
Molecule       3803 -1074.57482515   COC1=CON=N1
C     -0.06038682     1.41047731     0.01003488
O      0.00121943    -0.01859497     0.00386918
C     -1.17156463    -0.65677303     0.01173576
C     -1.40399354    -1.99935268     0.00933435
O     -2.73074164    -2.17753303     0.01989207
N     -3.32196153    -0.90446710     0.02896830
N     -2.39509111    -0.03820145     0.02405385
H      0.97614396     1.74778955     0.00257304
H     -0.58492628     1.78427753    -0.87464616
H     -0.56981961     1.77723952     0.90641395
H     -0.77369750    -2.87044144     0.00121708
      11
Molecule       3804 -1094.91303455   COC1=NC=NO1
C      0.00948316     1.40210689    -0.03661887
O      0.01766570    -0.03488945    -0.02761488
C      0.59499078    -0.64309608    -1.03917634
N      0.69421911    -1.93212858    -1.19453070
C      1.36773341    -1.99499130    -2.38428318
N      1.67360219    -0.85563363    -2.94390106
O      1.14278688     0.08358589    -2.01935773
H      1.03017216     1.79322933    -0.03403332
H     -0.52380024     1.77887648    -0.91322475
H     -0.50934045     1.69266116     0.87567052
H      1.64294980    -2.92760832    -2.85660907
      13
Molecule       3805 -1285.86918604   COC1=NNC=C1
C      0.00935365     1.39677452     0.05846808
O      0.01111259    -0.02639094     0.01415170
C      0.62519531    -0.64123748     1.03923900
N      1.20063233     0.01468978     2.03944189
N      1.68528354    -0.97500028     2.83230712
C      1.42650663    -2.21239551     2.35205594
C      0.73154918    -2.04674572     1.17484933
H      1.03089015     1.79162532     0.05578547
H     -0.52325228     1.72393278    -0.83575418
H     -0.50000591     1.76166444     0.95670910
H      2.17488004    -0.72479408     3.67257202
H      1.74887628    -3.10097723     2.87204783
H      0.35513740    -2.80496263     0.51003376
      12
Molecule       3806 -1175.92136945   COC1=NNC=N1
C      0.00695574     1.37837899    -0.02802567
O      0.02155459    -0.04786844    -0.03335391
C      0.62017308    -0.61280957    -1.08074257
N      1.17809297     0.06427755    -2.07552245
N      1.63279901    -0.95360653    -2.86268500
C      1.32992865    -2.14086951    -2.31016707
N      0.68418992    -1.96962412    -1.17327313
H      1.02563870     1.77935802    -0.02800491
H     -0.52223539     1.76680105    -0.90415538
H     -0.51276806     1.66713448     0.88595726
H      2.11642890    -0.74488706    -3.71949707
H      1.59210656    -3.08756937    -2.75855234
      12
Molecule       3807 -1160.85737714   COC1=NNN=C1
C      0.00536968     1.40364895     0.04850628
O      0.01078475    -0.02277980     0.01439563
C      0.62405932    -0.62664982     1.03848538
N      1.20770410     0.00906129     2.05134408
N      1.66520723    -1.00195575     2.79849666
N      1.42678853    -2.22354415     2.35388748
C      0.75741118    -2.01888192     1.22107829
H      1.02661055     1.79836199     0.04228859
H     -0.52724623     1.72136382    -0.84839848
H     -0.50732118     1.77101131     0.94347350
H      2.16556114    -0.83608801     3.65507852
H      0.41112467    -2.83214876     0.60610043
      11
Molecule       3808 -1036.16434304   COC1=NNN=N1
C     -0.00109962     1.37550962    -0.01462949
O      0.01988182    -0.05570998    -0.03364578
C      0.61752333    -0.60903394    -1.07966173
N      0.70333355    -1.92981990    -1.21271816
N      1.35938567    -2.00023299    -2.36917273
N      1.66334129    -0.84339005    -2.92037996
N      1.19282719     0.07164667    -2.10323440
H      1.01515144     1.77996625    -0.00758005
H     -0.53313316     1.76894888    -0.88557308
H     -0.52323388     1.64724208     0.90271568
H      1.60833900    -2.87961817    -2.79638224
      12
Molecule       3809 -1203.32282543   COC1=NOC=C1
C     -0.01456744     1.39952306     0.00836539
O      0.00408519    -0.03081191     0.00280543
C     -1.18974187    -0.62667537     0.00984035
N     -2.32643626     0.03399148     0.02128483
O     -3.31509802    -0.95525031     0.02521424
C     -2.72500649    -2.15901007     0.01591785
C     -1.37651272    -2.04138275     0.00584466
H      1.03046548     1.71002897     0.00123840
H     -0.53345328     1.78295404    -0.87542746
H     -0.51931138     1.77622490     0.90317571
H     -3.39277771    -3.00697011     0.01785590
H     -0.62462879    -2.81103952    -0.00300581
      11
Molecule       3810 -1094.18763360   COC1=NOC=N1
C     -0.02237144     1.38262649     0.02217546
O      0.01377172    -0.04894704    -0.02154409
C      0.61612753    -0.57457811    -1.07486293
N      1.16302754     0.12050710    -2.04686292
O      1.65423821    -0.88853724    -2.89847777
C      1.33602274    -2.04636913    -2.32313067
N      0.69864596    -1.94170279    -1.20260699
H      0.99190268     1.79238851     0.03487080
H     -0.55615961     1.78021010    -0.84604014
H     -0.54786527     1.63661940     0.94219737
H      1.63398777    -2.94946121    -2.83602071
      11
Molecule       3811 -1067.20158889   COC1=NON=C1
C     -0.03308808     1.41360316     0.00894506
O      0.00412095    -0.02007311     0.00288404
C     -1.17833984    -0.62569190     0.00980801
N     -2.34130817    -0.02811056     0.02151884
O     -3.26376304    -1.05284763     0.02469530
N     -2.65523813    -2.27407797     0.01477723
C     -1.37621989    -2.03939694     0.00553239
H      1.00763419     1.73610366     0.00167369
H     -0.55669700     1.78654139    -0.87617865
H     -0.54201412     1.77938389     0.90554913
H     -0.64653645    -2.83291760    -0.00356995
      10
Molecule       3812  -944.43689139   COC1=NON=N1
C      0.01121266     1.39117590     0.00813512
O     -0.03142580    -0.04461369     0.00323601
C     -1.23533339    -0.57620940     0.01043727
N     -2.38078063     0.05073226     0.02147700
O     -3.29384556    -0.96515142     0.02476341
N     -2.62373391    -2.17700977     0.01480949
N     -1.38740481    -1.95018287     0.00650876
H      1.06824134     1.65262361     0.00094378
H     -0.48946515     1.78962818    -0.87882565
H     -0.47571204     1.78312667     0.90558862
      10
Molecule       3813 -1109.88164542   N#CC1=CC=NN1
N      0.14153437    -1.13798381    -0.00544035
C      0.02429416     0.01426001     0.00250204
C     -0.09708089     1.42288099     0.01191869
C     -1.21008184     2.24976282     0.03117242
C     -0.67840127     3.55099498     0.03138601
N      0.65554499     3.54302352     0.01380749
N      0.98847239     2.25121407     0.00225869
H     -2.24172572     1.94029720     0.04303549
H     -1.20804137     4.49145181     0.04358267
H      1.95966149     1.98353086    -0.01202281
       9
Molecule       3814 -1022.92891332   N#CC1=CC=NO1
N      0.07894152    -1.13760888    -0.00441430
C      0.01112198     0.01745435     0.00264405
C     -0.09712829     1.42881681     0.01177641
C     -1.17741428     2.26010776     0.03105153
C     -0.58726877     3.54910097     0.02977798
N      0.72308330     3.49121727     0.01217005
O      1.04567999     2.14937331     0.00052179
H     -2.21912434     1.98909351     0.04370538
H     -1.07225991     4.51445015     0.04146189
       8
Molecule       3815  -896.44684973   N#CC1=CN=NO1
N      0.05422536    -1.15381563    -0.00425831
C      0.01045216     0.00214110     0.00301060
C     -0.07161365     1.41322216     0.01183241
C     -1.13530471     2.26499225     0.03008716
N     -0.61354341     3.53382706     0.03094094
N      0.64337121     3.49922244     0.01332690
O      1.05420505     2.13711707    -0.00046660
H     -2.19279715     2.06715056     0.04301619
      10
Molecule       3816 -1111.84637757   N#CC1=CNN=C1
N      0.02585924    -1.17682494    -0.00424869
C     -0.00397778    -0.01911199     0.00253829
C     -0.02764732     1.39522019     0.01074469
C     -1.14404842     2.21889838     0.03014666
N     -0.67267097     3.47971907     0.03074228
N      0.67516411     3.55398361     0.01345656
C      1.07462005     2.29281750     0.00145148
H     -2.19679442     1.98846966     0.04275821
H     -1.20587812     4.33357311     0.04240123
H      2.12554307     2.04850333    -0.01363581
       9
Molecule       3817  -981.04140125   N#CC1=CNN=N1
N      0.04889541    -1.14141136    -0.00416891
C      0.01550776     0.01492555     0.00261521
C     -0.05460285     1.43129766     0.01129567
C     -1.17825889     2.23165934     0.03081230
N     -0.67483429     3.47966937     0.03089068
N      0.67721606     3.47388704     0.01254243
N      1.05724019     2.23814302     0.00063400
H     -2.23152650     2.01039685     0.04382294
H     -1.16441176     4.36130791     0.04235379
       9
Molecule       3818 -1025.29901658   N#CC1=CON=C1
N      0.02151157    -1.15556922    -0.00388501
C     -0.00313449     0.00154117     0.00277884
C     -0.01770818     1.41569852     0.01075844
C     -1.09624937     2.25492633     0.02967354
O     -0.69396653     3.52132727     0.03117716
N      0.70249728     3.56582308     0.01300219
C      1.09049257     2.32027428     0.00125721
H     -2.16061030     2.08020382     0.04276805
H      2.14434561     2.08426137    -0.01388334
       8
Molecule       3819  -898.42726961   N#CC1=CON=N1
N      0.02660290    -1.14328794    -0.00390462
C      0.00290808     0.01317670     0.00272527
C     -0.05239225     1.42677413     0.01124989
C     -1.13265346     2.26310324     0.03047660
O     -0.71581373     3.51046436     0.03173644
N      0.74428228     3.44510695     0.01151813
N      1.06756232     2.24271660     0.00038974
H     -2.19477474     2.07766043     0.04388795
       8
Molecule       3820  -907.93780312   N#CC1=NC=NO1
N      0.06889828    -1.12217456    -0.00460500
C     -0.00394714     0.03098385     0.00287191
C     -0.08468945     1.45068538     0.01196100
N     -1.15422758     2.18937495     0.02994493
C     -0.60982073     3.44796625     0.03007116
N      0.69691834     3.48710157     0.01340150
O      1.06271547     2.14683884     0.00110732
H     -1.20071532     4.35170853     0.04280538
      10
Molecule       3821 -1110.10943136   N#CC1=NNC=C1
N     -0.00199701    -1.13532788    -0.00370056
C     -0.02447357     0.02141316     0.00317100
C      0.00174487     1.44425632     0.01086135
N     -1.13307994     2.15547972     0.02955806
N     -0.71484225     3.42342676     0.03133095
C      0.63657553     3.55537336     0.01460207
C      1.14724841     2.27850641     0.00077674
H     -1.40508202     4.15662513     0.04442448
H      1.11409599     4.52185219     0.01390153
H      2.18084382     1.97720314    -0.01428631
       9
Molecule       3822  -995.30594649   N#CC1=NNC=N1
N     -0.01395424    -1.10317780    -0.00333579
C     -0.01303541     0.05242989     0.00310552
C     -0.00126227     1.47897963     0.01093403
N     -1.12655055     2.18777359     0.02978725
N     -0.65351882     3.44586625     0.03045847
C      0.69791444     3.44961571     0.01254472
N      1.15046167     2.21432987    -0.00026973
H     -1.29920666     4.21989891     0.04329903
H      1.29027299     4.35182210     0.00966182
       9
Molecule       3823  -984.19965640   N#CC1=NNN=C1
N      0.00416380    -1.14144254    -0.00363537
C     -0.02580383     0.01478425     0.00306209
C     -0.00895121     1.43411841     0.01070710
N     -1.13165603     2.16948414     0.02918286
N     -0.66832245     3.40231317     0.03010865
N      0.65074552     3.55671336     0.01404075
C      1.09999021     2.30599565     0.00133390
H     -1.29171196     4.19532878     0.04251971
H      2.15335493     2.08042315    -0.01340554
       9
Molecule       3824 -1022.69798984   N#CC1=NOC=C1
N      0.01025246    -1.14658304    -0.00344120
C     -0.02004165     0.00890998     0.00314442
C     -0.00129540     1.43373549     0.01053862
N     -1.13064362     2.11861662     0.02881188
O     -0.74894987     3.43861440     0.03094912
C      0.59151816     3.52351542     0.01416054
C      1.14205560     2.28491425     0.00045512
H      0.99941802     4.52177525     0.01427514
H      2.18048894     2.00357040    -0.01439106
       8
Molecule       3825  -909.02402202   N#CC1=NOC=N1
N      0.03490665    -1.12822632    -0.00385045
C      0.00251673     0.02635102     0.00282495
C     -0.02389746     1.45255467     0.01088742
N     -1.15569829     2.11906119     0.02951770
O     -0.73648442     3.43907387     0.03111227
C      0.60072137     3.41911823     0.01323014
N      1.11302756     2.23126945    -0.00000110
H      1.10985526     4.37135367     0.01162267
       8
Molecule       3826  -885.47672919   N#CC1=NON=C1
N      0.03779364    -1.13891376    -0.00423347
C     -0.01004354     0.01594105     0.00290699
C     -0.00997995     1.43626563     0.01092751
N     -1.11479240     2.14817224     0.02900195
O     -0.70967564     3.43731884     0.03112478
N      0.65563795     3.54824631     0.01437278
C      1.10399029     2.32648206     0.00178552
H      2.15940305     2.10640816    -0.01288615
       7
Molecule       3827  -758.63698520   N#CC1=NON=N1
N      0.04617186    -1.13574745    -0.00450654
C     -0.00457138     0.01820931     0.00274514
C     -0.04880014     1.43729060     0.01142520
N     -1.14811982     2.14559185     0.02978825
O     -0.72483347     3.41449611     0.03151853
N      0.68294626     3.43198864     0.01327193
N      1.07840156     2.24453172     0.00133601
      11
Molecule       3828 -1085.31841477   N=C1C=CNN=N1
N     -0.06420119     1.31382102     0.00811556
C     -0.05848289     0.03604070     0.00143436
C     -1.27180526    -0.76007012     0.00413889
C     -1.15801606    -2.09856344    -0.00335077
N      0.09406419    -2.66001970    -0.01322530
N      1.24598330    -1.94081657    -0.01607004
N      1.18926979    -0.68451285    -0.00931879
H      0.90310985     1.64678786     0.00440112
H     -2.23332970    -0.26526807     0.01204653
H     -1.99055981    -2.79178742    -0.00224796
H      0.24734094    -3.65441811    -0.01921887
      11
Molecule       3829 -1133.01666453   N=C1C=CON=C1
N     -0.06733636     1.32688335     0.15156658
C     -0.02325232     0.05280381    -0.00643754
C     -1.20923885    -0.77389667    -0.09353043
C     -1.06714582    -2.09656790    -0.25878517
O      0.11667332    -2.74435626    -0.35387832
N      1.30334281    -2.01996848    -0.27945046
C      1.20569347    -0.74935943    -0.12119896
H      0.87690222     1.71841202     0.18794294
H     -2.19147512    -0.32528440    -0.02561133
H     -1.88329757    -2.80546220    -0.33601510
H      2.17064878    -0.24683409    -0.07134898
      10
Molecule       3830 -1005.47724748   N=C1C=CON=N1
N     -0.07167879     1.32754939     0.14014772
C     -0.08098187     0.06524369    -0.01643296
C     -1.23902695    -0.77960780    -0.07986123
C     -1.07968016    -2.10633342    -0.25098711
O      0.09158354    -2.72309355    -0.37028954
N      1.34496276    -1.82936222    -0.30402013
N      1.18322204    -0.64642113    -0.15074011
H      0.88913987     1.67401720     0.14856388
H     -2.22243337    -0.34142718     0.01033954
H     -1.91232727    -2.80360408    -0.30773755
      11
Molecule       3832 -1087.87112329   N=C1C=NNN=C1
N     -0.09036804     1.32723760     0.00098254
C      0.00557091     0.04454718     0.00729943
C      1.22269188    -0.76491286     0.00316644
N      1.23037741    -2.06199670     0.00996488
N      0.04089020    -2.66625791     0.02162443
N     -1.16805702    -2.08922781     0.02724068
C     -1.19025688    -0.79358335     0.02047843
H      0.83837509     1.75570575    -0.00785825
H      2.19791720    -0.28443635    -0.00645009
H      0.05273800    -3.67217845     0.02674007
H     -2.16704948    -0.32093924     0.02494821
      10
Molecule       3833  -953.19064848   N=C1C=NNN=N1
N     -0.08894618     1.30304655    -0.03657215
C     -0.02634786     0.03037472     0.00634731
C     -1.22688490    -0.79513381     0.01835951
N     -1.18395408    -2.08414111    -0.02005942
N      0.06279419    -2.59922143    -0.06571820
N      1.22578204    -1.93773965     0.02161786
N      1.21588948    -0.67442602     0.06243781
H      0.85964204     1.68738385    -0.02922848
H     -2.20424241    -0.32592217     0.06345578
H      0.13939061    -3.60362681    -0.05382080
      10
Molecule       3834 -1021.71342748   N=C1C=NOC=N1
N     -0.09002220     1.29491314     0.13617189
C      0.00289007     0.03360338    -0.02321751
C     -1.21823349    -0.77599366    -0.09389830
N     -1.26775111    -2.04535559    -0.25085805
O     -0.01213482    -2.68819120    -0.36213691
C      1.10357029    -1.94019820    -0.29663249
N      1.20812341    -0.67988364    -0.14210981
H      0.84885161     1.70129452     0.16348286
H     -2.18312702    -0.28412551    -0.00869107
H      1.97843310    -2.57946547    -0.39796874
      10
Molecule       3835  -989.35339167   N=C1C=NON=C1
N     -0.09096072     1.32056330    -0.14850426
C      0.00618279     0.05396072     0.01814019
C      1.22144875    -0.74661355     0.11962537
N      1.24735728    -2.01940332     0.28728941
O      0.04821604    -2.69244684     0.37997220
N     -1.17892845    -2.04916368     0.29929446
C     -1.18538747    -0.77723554     0.13167812
H      0.83575483     1.75145802    -0.20839347
H      2.20068877    -0.27597731     0.05435549
H     -2.16724211    -0.31542899     0.07410344
       9
Molecule       3836  -859.62396658   N=C1C=NON=N1
N     -0.08012419     1.31266254     0.15487023
C     -0.04423513     0.05651193    -0.02729105
C     -1.22998387    -0.77015383    -0.10034465
N     -1.20138072    -2.04111421    -0.28483604
O      0.02631166    -2.63044882    -0.41801155
N      1.25683536    -1.85472032    -0.35427937
N      1.19867929    -0.64465386    -0.17738615
H      0.87144057     1.68989094     0.17188268
H     -2.21165183    -0.31914687     0.00312788
      10
Molecule       3837  -968.22765789   N=C1N=CNN=N1
N     -0.05222702     1.25719436     0.20995720
C     -0.05954774     0.02428196    -0.08400040
N     -1.24860248    -0.70275609    -0.19724918
C     -1.12296988    -1.96349335    -0.01619296
N      0.09048177    -2.55422349     0.22132811
N      1.24918521    -1.90506795    -0.17865091
N      1.17822115    -0.67329659    -0.36131826
H      0.91379481     1.59163322     0.20506209
H     -1.98223553    -2.63036576    -0.07267030
H      0.19739858    -3.55736331     0.23149954
       9
Molecule       3839  -816.03841388   N=C1N=NNN=N1
N     -0.07743453     1.19381161    -0.25242653
C     -0.01942611    -0.00590849     0.13860489
N      1.18425966    -0.69346613     0.45761224
N      1.21758485    -1.91780041     0.18140750
N      0.06160634    -2.45480783    -0.32119931
N     -1.16133404    -1.96990827     0.09336788
N     -1.21248671    -0.74626584     0.35381423
H      0.86997637     1.57426531    -0.32322721
H      0.08498402    -3.46649380    -0.35353078
       8
Molecule       3840  -726.22549362   N=C1N=NON=N1
N     -0.08280765     1.27328181     0.07218549
C     -0.01227143     0.02322401    -0.07528792
N      1.18638151    -0.71037994    -0.24666673
N      1.24704701    -1.85398831     0.22342891
O      0.09286842    -2.36336380     0.84708106
N     -1.17976135    -1.88805709     0.31930280
N     -1.20094107    -0.74895869    -0.13079129
H      0.85727401     1.67730186     0.07582992
      12
Molecule       3841 -1223.13769194   N=C1NN=CC=C1
N     -0.04509800     1.34334635     0.01030508
C     -0.02205620     0.06007330     0.00341998
N      1.13687610    -0.73362800    -0.00775918
N      1.22958445    -2.07414099    -0.01539271
C      0.11139329    -2.73421215    -0.01211791
C     -1.17156293    -2.08876383    -0.00096440
C     -1.23639329    -0.73997556     0.00653745
H      0.89607851     1.74066990     0.00670566
H      2.03274502    -0.26776832    -0.01072264
H      0.20172885    -3.81425381    -0.01836062
H     -2.07091568    -2.69509688     0.00127305
H     -2.17006564    -0.19129353     0.01506959
      11
Molecule       3843 -1102.05785736   N=C1NN=CN=C1
N     -0.07708908     1.28611396     0.30623540
C     -0.00879318     0.04900567    -0.01657144
N      1.13816725    -0.70393414    -0.26529585
N      1.17491478    -2.00778235    -0.60392970
C      0.02709500    -2.59738685    -0.70199165
N     -1.21193471    -2.01630496    -0.49325344
C     -1.21600652    -0.76860088    -0.17070019
H      0.84554742     1.71982176     0.37463764
H      2.04675266    -0.26849361    -0.19577468
H      0.03948922    -3.64537997    -0.97336984
H     -2.16260898    -0.26171962     0.00503960
      11
Molecule       3844 -1088.38128849   N=C1NN=NC=C1
N     -0.06542076     1.37776747     0.01076008
C     -0.03380256     0.09968943     0.00359072
N      1.12522683    -0.69985582    -0.00758346
N      1.21573574    -2.04538592    -0.01547621
N      0.15333912    -2.73692809    -0.01301988
C     -1.07461627    -2.07807522    -0.00220706
C     -1.21566984    -0.73825792     0.00594797
H      0.87005699     1.78765814     0.00750437
H      2.03334089    -0.25551644    -0.01049456
H     -1.92599575    -2.74871678    -0.00087834
H     -2.18129637    -0.24848759     0.01429617
      10
Molecule       3845  -972.73694093   N=C1NN=NC=N1
N     -0.10727663     1.33616091     0.00841430
C      0.03814153     0.07662655     0.00113587
N     -1.11687105    -0.72970771     0.00356357
N     -1.15598276    -2.05085611    -0.00295723
N     -0.05352693    -2.69707646    -0.01256910
C      1.11561133    -1.93659194    -0.01558781
N      1.22861925    -0.65367619    -0.00954229
H      0.80911500     1.78153673     0.00539809
H     -2.02079982    -0.27429075     0.01104663
H      2.02148292    -2.53842099    -0.02355849
      11
Molecule       3846 -1138.25072101   N=C1ON=CC=C1
N     -0.04664009     1.26524328     0.34376147
C     -0.05721585     0.05767307    -0.04586292
O      1.12646953    -0.57378166    -0.42086999
N      1.19132789    -1.89427346    -0.85789230
C      0.08276129    -2.54411249    -0.90868300
C     -1.20883126    -2.00868827    -0.54921956
C     -1.27006635    -0.73591386    -0.12816808
H      0.90163370     1.64403668     0.32985834
H      0.18958168    -3.56736409    -1.25548727
H     -2.08764500    -2.63791639    -0.62642546
H     -2.18731423    -0.24054401     0.16440577
      10
Molecule       3847 -1015.07500481   N=C1ON=CC=N1
N     -0.03356008     1.29072872     0.00956999
C     -0.04759071     0.02950288     0.00305912
O      1.17473391    -0.67714576    -0.00780899
N      1.23742924    -2.05377951    -0.01605921
C      0.11103431    -2.67076511    -0.01287102
C     -1.15774819    -1.96912615    -0.00109657
N     -1.23944600    -0.68968345     0.00652525
H      0.92506004     1.64014508     0.00557520
H      0.17003632    -3.75374889    -0.01944965
H     -2.08359313    -2.54353808     0.00143842
      10
Molecule       3848 -1016.69146920   N=C1ON=CN=C1
N     -0.06074099     1.25981104     0.32620952
C     -0.03129691     0.05016475    -0.05007245
O      1.13822112    -0.59005421    -0.40047702
N      1.13734334    -1.92832349    -0.81238031
C     -0.00590583    -2.51033930    -0.84173181
N     -1.25567727    -1.98585365    -0.51644755
C     -1.24600563    -0.75971632    -0.14021756
H      0.87456202     1.67188844     0.33049234
H      0.02002761    -3.54574793    -1.16387666
H     -2.17597461    -0.26603229     0.13366181
      10
Molecule       3849 -1007.95026230   N=C1ON=NC=C1
N     -0.07109083     1.29280145     0.29062983
C     -0.04191149     0.07010800    -0.04877131
O      1.12491185    -0.57806077    -0.37697304
N      1.14332584    -2.00079676    -0.77014231
N      0.08533334    -2.61270479    -0.80188927
C     -1.15205456    -2.02791613    -0.48180267
C     -1.24345838    -0.74475421    -0.11766111
H      0.86661596     1.69751249     0.28090967
H     -1.99232154    -2.70436200    -0.55926533
H     -2.18220817    -0.26793436     0.13425186
       9
Molecule       3850  -885.90280812   N=C1ON=NC=N1
N     -0.04636570     1.29312727    -0.05691189
C     -0.03313758     0.03770374     0.04971364
O      1.15129074    -0.67444313     0.17888965
N      1.17261256    -2.10234267    -0.03770733
N      0.09944632    -2.68819960    -0.14314622
C     -1.11743235    -1.96257178    -0.00668998
N     -1.22056217    -0.69958934     0.07930109
H      0.90359444     1.66484876    -0.08633623
H     -1.99848771    -2.59619441     0.01392897
      13
Molecule       3851 -1235.14194808   NC1=C(N)C=NN1
N      0.09481738     1.41065914     0.06349271
C      0.00067583     0.02232145     0.01059630
C     -1.12640167    -0.78487567     0.02720798
N     -2.45290600    -0.26307504     0.01284147
C     -0.61020035    -2.10446962     0.03977331
N      0.71563985    -2.12846282     0.02465223
N      1.06686184    -0.81172350     0.01619813
H      0.69890814     1.80478497    -0.64880395
H     -0.83787379     1.80063802    -0.03010452
H     -2.94497293    -0.46231766     0.87857097
H     -3.00456650    -0.66807612    -0.73667728
H     -1.16125802    -3.03523189     0.04643855
H      2.04032774    -0.56499915     0.05856805
      12
Molecule       3852 -1156.44661308   NC1=C(N)C=NO1
N      0.06151129     1.38463146     0.08558536
C     -0.02344442     0.01926340     0.03066034
C     -1.11804263    -0.80992612     0.02772366
N     -2.46375081    -0.35603333    -0.00585508
C     -0.52475767    -2.10140721     0.04046687
N      0.78441807    -2.07216152     0.04020468
O      1.10736634    -0.68678365     0.04419628
H      0.88088786     1.78311976    -0.35003339
H     -0.80396261     1.83232638    -0.18487219
H     -2.94744026    -0.52316529     0.87112025
H     -2.99933052    -0.81367549    -0.73575343
H     -1.01884483    -3.06473483     0.03848137
      12
Molecule       3853 -1111.13038927   NC1=C(N)N=NN1
N      0.11417847     1.43627302     0.07885080
C      0.01429030     0.05341497     0.01124353
C     -1.09509854    -0.76967252    -0.00012922
N     -2.43623775    -0.32255890    -0.02876845
N     -0.67158188    -2.06613556     0.00323890
N      0.62535567    -2.10527988     0.00893460
N      1.05475318    -0.80917320     0.03031447
H      0.76926363     1.83695919    -0.58213047
H     -0.80476033     1.84411144    -0.05728279
H     -2.89370827    -0.47155943     0.86657516
H     -2.96897840    -0.84830846    -0.71498132
H      2.04166028    -0.61513399     0.07377898
      11
Molecule       3854 -1037.28005488   NC1=C(N)N=NO1
N      0.05718942     1.39552577     0.07642587
C      0.02598425     0.03737057     0.02599528
C     -1.07895162    -0.79811062     0.02043252
N     -2.42364651    -0.39380409    -0.00318333
N     -0.58116085    -2.07292666     0.02849179
N      0.65598394    -2.12987226     0.02892917
O      1.13444792    -0.65580094     0.03326444
H      0.88921403     1.84658425    -0.26946313
H     -0.81731558     1.83801544    -0.16569205
H     -2.91702168    -0.62084923     0.85434967
H     -2.93700456    -0.80720040    -0.77425675
      12
Molecule       3855 -1167.77127647   NC1=C(O)C=NN1
N      0.16317099     1.42198754    -0.11640388
C     -0.00178456     0.02827019    -0.04518136
C     -1.12025558    -0.78605005    -0.05105424
O     -2.40253379    -0.30896788    -0.06682806
C     -0.62314663    -2.10482792    -0.01354859
N      0.71050702    -2.12169765     0.01809187
N      1.05967331    -0.82421829    -0.00926586
H      0.30732901     1.84009130     0.79872809
H     -0.66903164     1.84520093    -0.51262271
H     -2.99684696    -1.02880568    -0.29660125
H     -1.17656627    -3.03341713    -0.00035029
H      2.03164133    -0.56595422    -0.03060017
      11
Molecule       3856 -1045.74892267   NC1=C(O)N=NN1
N      0.21922371     1.44773634     0.13882241
C      0.01320198     0.06602482     0.00706433
C     -1.08997241    -0.76276795    -0.01009555
O     -2.38461365    -0.38834775     0.07392961
N     -0.69592577    -2.04989645    -0.11220267
N      0.61651777    -2.08938068    -0.17054617
N      1.04107520    -0.82484169    -0.08536973
H     -0.52241714     1.86578195     0.68937559
H      0.23753291     1.92343441    -0.75883701
H     -2.90836776    -1.19931175     0.07454778
H      2.02824439    -0.62036085    -0.08639408
      10
Molecule       3857  -968.32052929   NC1=C(O)N=NO1
N      0.10549272     1.42681353    -0.11233561
C     -0.00115223     0.06219585    -0.04818148
C     -1.07964212    -0.78448671    -0.11312776
O     -2.38827875    -0.44187152    -0.19695760
N     -0.60428432    -2.04898062    -0.07661767
N      0.66055035    -2.06882483     0.00706757
O      1.09512395    -0.68265307     0.02510675
H      0.92706594     1.80982138     0.33326993
H     -0.74321724     1.91707846     0.13086781
H     -2.90415543    -1.25621881    -0.18813408
      12
Molecule       3858 -1170.60824678   NC1=C(O)NN=C1
N     -0.21200786     1.44545929    -0.05380107
C     -0.02096641     0.03399192    -0.01149005
C     -1.08869940    -0.83991358    -0.08960442
O     -2.40186998    -0.58717161    -0.20966217
N     -0.59435599    -2.09044699    -0.02351367
N      0.76552777    -2.10338138     0.09629648
C      1.10439171    -0.82018510     0.10285826
H      0.27143902     1.87182431    -0.83810941
H      0.12811797     1.90115368     0.78721587
H     -2.46915710     0.38018388    -0.23318163
H     -1.10413183    -2.95620014    -0.05265910
H      2.14682949    -0.54579109     0.18954414
      11
Molecule       3859 -1045.44583560   NC1=C(O)NN=N1
N     -0.16017578     1.42755089    -0.05024994
C     -0.05472671     0.01875891    -0.00574367
C     -1.13172298    -0.83446281    -0.09419284
O     -2.44392318    -0.60371361    -0.23248606
N     -0.60201586    -2.06800875    -0.01072464
N      0.75718390    -1.99874659     0.12418177
N      1.07177448    -0.73861207     0.12650545
H      0.37209404     1.81283157    -0.82492695
H      0.20758834     1.85173450     0.79633094
H     -2.53830680     0.36010604    -0.26547390
H     -1.06550132    -2.96145466    -0.03594842
      13
Molecule       3860 -1240.34149154   NC1=CC(N)=NN1
N      0.12365840     1.39279169     0.13516983
C     -0.03920984     0.00770902     0.05216339
C     -1.16778423    -0.78956695     0.05731011
C     -0.65861683    -2.11573985     0.05151342
N     -1.40268279    -3.29576553     0.11571308
N      0.66623433    -2.15046076     0.02979763
N      1.02630107    -0.82570864     0.02962935
H      0.77958231     1.75981625    -0.54447563
H     -0.75769043     1.87899589     0.04063796
H     -2.19625821    -0.46686651     0.06009634
H     -2.22892702    -3.27642584    -0.46712311
H     -0.83076769    -4.09885922    -0.11468597
H      1.99135722    -0.58292390     0.16577525
      12
Molecule       3861 -1163.67928722   NC1=CC(N)=NO1
N      0.04070534     1.37268040     0.14997617
C     -0.08236550     0.00636107     0.06118835
C     -1.15656363    -0.83670259     0.07943204
C     -0.54787434    -2.12451921     0.03936458
N     -1.19747827    -3.34661059     0.11429408
N      0.76625484    -2.06982188    -0.01641933
O      1.06314793    -0.67906577     0.00846696
H      0.92003006     1.72647457    -0.19997888
H     -0.75293043     1.89237647    -0.19253715
H     -2.20189193    -0.58878481     0.14856890
H     -2.06938572    -3.37982676    -0.39442270
H     -0.59425532    -4.12017254    -0.13323546
      12
Molecule       3862 -1176.52440605   NC1=CC(O)=NN1
N      0.13492767     1.38523974     0.21383092
C     -0.04032095     0.01067026     0.05301525
C     -1.17911536    -0.77196769     0.00134054
C     -0.67330593    -2.09079986    -0.07336808
O     -1.43141073    -3.20465014    -0.15389057
N      0.64535896    -2.15053924    -0.07592731
N      1.02007304    -0.82989554    -0.01232194
H      0.81553142     1.78105235    -0.42368426
H     -0.73729560     1.88880422     0.12691700
H     -2.20635121    -0.44998122    -0.00951151
H     -0.82170552    -3.95199855    -0.20128835
H      1.98301805    -0.60702504     0.16698687
      11
Molecule       3863 -1098.91591745   NC1=CC(O)=NO1
N      0.06020627     1.36310579     0.22829484
C     -0.08442990     0.00803573     0.06874010
C     -1.17281589    -0.81816037     0.03068002
C     -0.57344463    -2.09874221    -0.07689119
O     -1.24856319    -3.25686264    -0.14724491
N      0.73808908    -2.07256164    -0.10550049
O      1.05435287    -0.69270573    -0.01144183
H      0.94923337     1.72280492    -0.08917971
H     -0.72328540     1.91557058    -0.08459368
H     -2.21792242    -0.56976377     0.08006326
H     -0.59614327    -3.96745823    -0.21135964
      11
Molecule       3864 -1111.42720124   NC1=CN=CN=N1
N     -0.01039492     1.36728190     0.16311727
C     -0.02014533     0.00064430     0.05662961
C     -1.21562574    -0.75052929     0.03611151
N     -1.18116587    -2.06455253    -0.01207972
C      0.04875009    -2.60619551    -0.03373664
N      1.19728927    -1.94327404    -0.02396424
N      1.16676891    -0.61489354     0.01470738
H      0.88007858     1.79835388    -0.03793672
H     -0.81664693     1.87199015    -0.16782812
H     -2.18924263    -0.26257658     0.05828326
H      0.11957694    -3.68803964    -0.06708907
      11
Molecule       3865 -1115.49911019   NC1=CN=NC=N1
N      0.00191609     1.36789505     0.10701957
C      0.00936892     0.01256322     0.03677438
C     -1.18380601    -0.75093537     0.01727566
N     -1.16423316    -2.06603725    -0.02088978
N      0.01619866    -2.70444403    -0.03777646
C      1.10768390    -1.94697415    -0.01872794
N      1.18456581    -0.61385648     0.01407230
H      0.87974399     1.84156932    -0.03313697
H     -0.84254714     1.87986361    -0.07959008
H     -2.16297017    -0.27838126     0.03236411
H      2.05090560    -2.48718417    -0.03535602
      10
Molecule       3866  -961.07969753   NC1=CN=NN=N1
N     -0.00030331     1.36512125     0.08027690
C     -0.01985465     0.01628674     0.02437283
C     -1.20335443    -0.74744887     0.01304840
N     -1.14330382    -2.05703396    -0.01450740
N      0.05910173    -2.65678008    -0.03037548
N      1.15807979    -1.94607230    -0.02545481
N      1.15592162    -0.62165837    -0.00149010
H      0.88941608     1.82762419    -0.01765962
H     -0.83902568     1.90260221    -0.05050254
H     -2.19208122    -0.29319524     0.02559914
      13
Molecule       3867 -1237.08848245   NC1=CNN=C1N
N      0.06050992     1.46128416     0.12023998
C     -0.00262338     0.05542716     0.02078064
C     -1.07897229    -0.80671804     0.02156692
N     -0.56237419    -2.06502559    -0.03690798
N      0.78977647    -2.08023223    -0.06876714
C      1.13093287    -0.79744817    -0.03493115
N      2.45913446    -0.36093542    -0.12169381
H      0.67632156     1.84716327    -0.58893486
H     -0.84920790     1.89385292     0.01817814
H     -2.14166990    -0.62457998     0.05312899
H     -1.05916029    -2.93664069    -0.03511215
H      3.10058003    -1.14051806    -0.03694849
H      2.67143124     0.33234567     0.58765883
      12
Molecule       3868 -1172.14062490   NC1=CNN=C1O
N     -0.08343648     1.47945700    -0.12063561
C     -0.05711619     0.07257830    -0.04942345
C     -1.10272640    -0.82902934    -0.00157996
N     -0.54821688    -2.07200261    -0.01022037
N      0.80271696    -2.04587870    -0.07272048
C      1.09027409    -0.75469783    -0.09226865
O      2.35953156    -0.28387515    -0.15372327
H      0.85116982     1.85545292    -0.01568170
H     -0.67559158     1.89442826     0.58880176
H     -2.16970692    -0.67881874     0.03780274
H     -1.01712666    -2.95791748     0.03211551
H      2.94720796    -1.04854570    -0.17820736
      12
Molecule       3869 -1156.03684940   NC1=CON=C1N
N      0.09910111     1.42787719     0.11363628
C      0.00861143     0.02912940     0.00862087
C     -1.04213122    -0.82985508     0.00562513
O     -0.61084279    -2.10735499    -0.03503018
N      0.78566412    -2.11229521    -0.06737823
C      1.13979958    -0.84875369    -0.03808946
N      2.45981715    -0.42827098    -0.11507381
H      0.64988530     1.82393936    -0.64151184
H     -0.80859586     1.87596478     0.11881726
H     -2.11152952    -0.69013426     0.03415925
H      3.11566114    -1.18624956     0.02547130
H      2.65543043     0.34495796     0.50918076
      11
Molecule       3870 -1090.15588526   NC1=CON=C1O
N     -0.02018575     1.44260310    -0.13498456
C     -0.03575116     0.04799229    -0.04328688
C     -1.05333427    -0.85017248     0.03664368
O     -0.57575994    -2.11793301     0.02712558
N      0.80997942    -2.07506184    -0.06532313
C      1.10918993    -0.80259518    -0.10567160
O      2.37131122    -0.34259084    -0.18714683
H      0.86749655     1.82955920     0.15858202
H     -0.77317135     1.88980565     0.37040189
H     -2.12469810    -0.75024596     0.10435186
H      2.96447409    -1.10509448    -0.20205029
      12
Molecule       3871 -1136.93232361   NC1=NC(N)=NN1
N      0.01586567     1.35056788     0.14111079
C     -0.03260193    -0.02736592     0.04973596
N     -1.13141557    -0.76036611     0.08463799
C     -0.63503319    -2.03700327     0.04877941
N     -1.47574359    -3.13080273     0.13208939
N      0.67945307    -2.14596596    -0.02467011
N      1.05684858    -0.81441871    -0.02326719
H      0.70571944     1.79392413    -0.44969634
H     -0.90041336     1.75654557     0.00980783
H     -2.39333820    -2.94965395    -0.24760812
H     -1.06423145    -3.97932560    -0.22881698
H      2.02948944    -0.57104948     0.03990567
      11
Molecule       3872 -1061.14361247   NC1=NC(N)=NO1
N     -0.01022670     1.32101658     0.13448596
C     -0.04614004    -0.03429015     0.05697902
N     -1.10230139    -0.80033037     0.09203470
C     -0.52321792    -2.04737424     0.04403024
N     -1.28921956    -3.18233328     0.12399908
N      0.78823020    -2.07588003    -0.03350767
O      1.11603514    -0.67965546    -0.01438135
H      0.82267512     1.77039959    -0.21063238
H     -0.87959246     1.78680992    -0.06876388
H     -2.23025780    -3.06398206    -0.21856065
H     -0.83484434    -4.02234362    -0.20130894
      11
Molecule       3873 -1071.11724797   NC1=NC(O)=NN1
N     -0.03412900     1.33980670     0.14239134
C     -0.03719034    -0.03429787     0.02209973
N     -1.11504251    -0.79796896    -0.06416159
C     -0.57674042    -2.05314377    -0.07630308
O     -1.34559863    -3.14793550    -0.15599544
N      0.73301025    -2.13796902    -0.01499645
N      1.07114932    -0.79822519     0.04426952
H      0.72093188     1.81240093    -0.33461273
H     -0.93301870     1.73573244    -0.09496035
H     -2.25815382    -2.83809448    -0.18803019
H      2.03107943    -0.53496051     0.18223411
      10
Molecule       3874  -994.00198182   NC1=NC(O)=NO1
N     -0.03867492     1.30848541     0.15385371
C     -0.04748426    -0.04096654     0.03622747
N     -1.08923695    -0.82745339    -0.03924794
C     -0.47929713    -2.05466036    -0.07784283
O     -1.18184338    -3.18476245    -0.15625410
N      0.82804899    -2.07189493    -0.03650844
O      1.12511622    -0.67256740     0.04175542
H      0.82041122     1.78037031    -0.07826257
H     -0.89079152     1.77788611    -0.10510157
H     -2.11327226    -2.93386663    -0.16723102
      11
Molecule       3875 -1116.09900924   NC1=NC=CN=N1
N     -0.02173948     1.33456507    -0.10137483
C     -0.01517829    -0.02087945    -0.03776383
N     -1.20678020    -0.64872820    -0.01885425
C     -1.12549917    -1.96863938    -0.00571438
C      0.10692132    -2.62134731    -0.00790588
N      1.24669670    -1.93050160    -0.00812176
N      1.19992024    -0.61226016    -0.02054833
H      0.84714453     1.81129871     0.06996927
H     -0.88601887     1.81009946     0.09186451
H     -2.06094564    -2.52424277     0.01172057
H      0.19461889    -3.70148658     0.00086736
      10
Molecule       3876  -985.10076000   NC1=NC=NN=N1
N     -0.02096741     1.32938971     0.00804184
C     -0.03260888    -0.01269352     0.00143570
N     -1.21075018    -0.65099728     0.00476783
C     -1.07078813    -1.96641849    -0.00352237
N      0.08051358    -2.64763957    -0.01329016
N      1.20195197    -1.93486412    -0.01614652
N      1.17909240    -0.62920799    -0.00917074
H      0.85943732     1.81419756     0.00533150
H     -0.88935061     1.83479369     0.01576377
H     -1.97700145    -2.56758423    -0.00028420
      12
Molecule       3877 -1127.86418428   NC1=NN=C(N)N1
N      0.03804414     1.36578746     0.14286636
C      0.00888662    -0.02390654     0.06556167
N     -1.04421852    -0.78847090     0.08790590
N     -0.59314818    -2.11415321     0.07915503
C      0.70762652    -2.07748735     0.05171440
N      1.57852672    -3.16187063     0.11231169
N      1.15987299    -0.77774846     0.02831759
H      0.52088692     1.79978078    -0.63675454
H     -0.91301162     1.71413583     0.18257577
H      1.03744695    -4.01842291     0.14351644
H      2.22299911    -3.20165157    -0.67022089
H      2.09674234    -0.46018703     0.21130966
      11
Molecule       3878 -1061.94305954   NC1=NN=C(N)O1
N      0.11006347     1.32111539     0.15516453
C      0.00232034    -0.04235739     0.02269635
N     -1.05297975    -0.78067044     0.00471595
N     -0.58613791    -2.11686791    -0.00822973
C      0.69916760    -2.03732256    -0.03561118
N      1.63167457    -3.03730472    -0.17228526
O      1.16952681    -0.75374251    -0.00967924
H      0.83413163     1.73740480    -0.41533083
H     -0.78397035     1.77580631     0.02863957
H      1.21630237    -3.94953521    -0.04056661
H      2.46148264    -2.91066404     0.39199879
      11
Molecule       3879 -1079.97579915   NC1=NNC(=O)N1
N      0.03610842     1.38233461     0.16055248
C     -0.00104812     0.00339409     0.04626157
N     -1.07811216    -0.72077274     0.03652453
N     -0.59362330    -2.02397340     0.01972034
C      0.77478447    -2.12023975     0.00822620
O      1.49819931    -3.09127188     0.00070925
N      1.14074193    -0.75872906     0.00361725
H      0.62864979     1.83288956    -0.52675490
H     -0.90020031     1.76682960     0.12694122
H     -1.23257595    -2.79754571     0.04565533
H      2.08898254    -0.44652709     0.11979209
      10
Molecule       3880 -1013.08454477   NC1=NNC(=O)O1
N      0.05796476     1.33856395     0.15498216
C     -0.03787131    -0.02106708     0.06179325
N     -1.11470809    -0.73147926     0.05390443
N     -0.60464156    -2.03144594     0.05233493
C      0.75021311    -2.08612179     0.02466433
O      1.52950934    -2.99307986    -0.00695257
O      1.12140132    -0.71958294     0.04232642
H      0.86612623     1.73612621    -0.30140172
H     -0.80586700     1.81934520    -0.05024931
H     -1.22443828    -2.82036290     0.02332308
      12
Molecule       3881 -1175.00269559   NC1=NNC(O)=C1
N     -0.02749293     1.37935077    -0.13614136
C      0.05096596    -0.01151297    -0.05018728
N     -1.04804299    -0.74634007     0.05563831
N     -0.58361032    -2.03660322     0.02423420
C      0.75680425    -2.09513991    -0.07870601
O      1.35383881    -3.30639128    -0.11110860
C      1.23081494    -0.80039326    -0.13385631
H      0.68982615     1.85192072     0.39774421
H     -0.94442969     1.70853810     0.13998377
H     -1.22489719    -2.80676151     0.08692419
H      2.30214614    -3.17870912    -0.20959039
H      2.25253836    -0.47482220    -0.24084796
      11
Molecule       3882 -1072.67472648   NC1=NNC(O)=N1
N      0.03425916     1.32467277     0.16300106
C      0.01458085    -0.05060645     0.04678464
N     -1.09994394    -0.76025002     0.09257010
N     -0.60269374    -2.04855897     0.01375542
C      0.73102295    -2.00635323    -0.08066749
O      1.45868239    -3.12359366    -0.17726276
N      1.17872209    -0.76978275    -0.06578986
H      0.82130731     1.75058819    -0.30379314
H     -0.84564798     1.75929617    -0.07464323
H     -1.21782804    -2.84243783     0.03153679
H      2.38315156    -2.84832722    -0.22023032
      12
Molecule       3883 -1117.68974575   NC1=NNN=C1N
N     -0.03729706     1.41609237     0.13366492
C      0.01355007     0.02439231     0.02882583
N     -1.05332569    -0.76788559     0.04868118
N     -0.52415757    -1.99163289    -0.00647749
N      0.80744954    -2.05851620    -0.06071101
C      1.17577502    -0.78172160    -0.03924269
N      2.49718869    -0.34168985    -0.14262236
H      0.53810671     1.87037519    -0.56689415
H     -0.98907761     1.75523910     0.06487826
H     -1.09650715    -2.81671681    -0.00758687
H      3.14815921    -1.11452709    -0.07477205
H      2.72079835     0.35513881     0.55929006
      11
Molecule       3884 -1051.62680387   NC1=NNN=C1O
N     -0.10036755     1.42646159    -0.11229178
C     -0.00820517     0.04076174    -0.05216259
N     -1.05815135    -0.77296721     0.01155384
N     -0.51106073    -1.99207498    -0.01247547
N      0.81962732    -2.03756016    -0.09891296
C      1.15629578    -0.75820493    -0.11919816
O      2.42516178    -0.29927835    -0.17738452
H      0.67959454     1.89174951     0.33217156
H     -0.98120987     1.76947718     0.24731769
H     -1.07263673    -2.82393355    -0.04109509
H      3.01334478    -1.06359994    -0.19881049
      10
Molecule       3887 -1001.26854147   NC1=NOC(=O)N1
N      0.07235469     1.39153965     0.15835702
C     -0.00650526     0.02466863     0.02153933
N     -1.11095853    -0.65066517    -0.03053950
O     -0.69390360    -2.01882435    -0.04551187
C      0.66610423    -2.10397458    -0.02449240
O      1.31095000    -3.11196688    -0.02357702
N      1.10198214    -0.77961653    -0.00685481
H      0.73417237     1.83810499    -0.46383733
H     -0.84098771     1.82448363     0.09881553
H      2.05737014    -0.51483440     0.15970763
       9
Molecule       3888  -933.39962734   NC1=NOC(=O)O1
N      0.08549955     1.34456681     0.15783979
C     -0.05066119    -0.00053375     0.03357657
N     -1.15239694    -0.66701155    -0.04342700
O     -0.70478440    -2.03040426    -0.05295450
C      0.63930136    -2.06749523    -0.00964864
O      1.34814524    -3.01627105    -0.01936995
O      1.07676498    -0.74269830     0.05062458
H      0.93712765     1.73331652    -0.21863470
H     -0.74971558     1.87383295    -0.04460796
      11
Molecule       3889 -1026.70212776   NC1=NON=C1N
N      0.01560563     1.38888263     0.12732634
C      0.03048326     0.00696588     0.02535357
N     -1.02199629    -0.76200029     0.04117847
O     -0.53841525    -2.05148333    -0.00600500
N      0.83872622    -2.06758449    -0.05283562
C      1.20379137    -0.81628824    -0.03636445
N      2.50834592    -0.36013909    -0.13766880
H      0.64036265     1.83840225    -0.53106751
H     -0.91847267     1.77229827     0.05680739
H      3.18676147    -1.10789252    -0.06640606
H      2.71796900     0.38077852     0.52031926
      12
Molecule       3890 -1159.98576648   NCC1=NC=NO1
N      0.14456768     1.47067658    -0.03785865
C      0.23689847     0.01748163    -0.13308820
C      0.85479173    -0.53466212     1.10958287
N      0.77434938    -0.05867549     2.31706669
C      1.48193635    -0.99310520     3.03238501
N      1.96699708    -1.98170555     2.33493340
O      1.54774776    -1.67474683     1.03057160
H     -0.47246437     1.82271652    -0.76174116
H     -0.26226497     1.72208554     0.85789392
H     -0.72889365    -0.50283674    -0.27098970
H      0.86353504    -0.26406116    -0.98656858
H      1.63817065    -0.93256193     4.09962255
      11
Molecule       3892 -1010.85437612   NCC1=NON=N1
N      0.00759657     1.47864737     0.04859396
C      0.00272065     0.01476034     0.01944172
C      0.82630356    -0.51550454     1.14815398
N      2.00183652    -1.06000792     1.02104694
O      2.38128003    -1.36932865     2.28033566
N      1.36442094    -0.98094474     3.16059580
N      0.44303500    -0.47139489     2.48053486
H      0.90980087     1.82912757    -0.25827007
H     -0.68501266     1.83688960    -0.60028764
H     -1.02757318    -0.32494760     0.16600673
H      0.37525357    -0.44005562    -0.91003475
      11
Molecule       3893 -1166.47421439   O=C1C=CNN=C1
O      0.03179111    -0.07197161     0.00323340
C     -0.03332465     1.15071358     0.00987168
C     -1.26083015     1.93211547     0.03030018
C     -1.19011898     3.28621107     0.03603989
N      0.01067905     3.92400701     0.02305603
N      1.20096617     3.29997677     0.00401213
C      1.17478601     2.00215532    -0.00203394
H     -2.21687762     1.42454562     0.04066644
H     -2.05742903     3.93747083     0.05091892
H      0.07156699     4.92877913     0.02720597
H      2.14123033     1.50675910    -0.01739145
      10
Molecule       3894 -1077.98220157   O=C1C=CON=C1
O      0.04835148    -0.05994208     0.00256154
C     -0.02656142     1.15675999     0.00997665
C     -1.23911410     1.95097440     0.03027796
C     -1.13057847     3.29270813     0.03590054
O      0.02533179     3.97581127     0.02411739
N      1.24059776     3.29664992     0.00434922
C      1.18624650     2.01256401    -0.00168691
H     -2.21028551     1.47337392     0.04067626
H     -1.96809344     3.98218793     0.05067494
H      2.15659515     1.52225510    -0.01724068
       9
Molecule       3896  -964.24673782   O=C1C=NOC=N1
O     -0.01855074    -0.02536316     0.00364507
C     -0.00710799     1.18161217     0.00922637
C     -1.25918809     1.97771812     0.03060956
N     -1.33742029     3.25685368     0.03821103
O     -0.10893648     3.93133486     0.02484857
C      1.02727638     3.21399747     0.00573622
N      1.17103096     1.94573564    -0.00270329
H     -2.21238973     1.45587135     0.04105920
H      1.88100949     3.88964396    -0.00233781
       9
Molecule       3897  -931.51709893   O=C1C=NON=C1
O     -0.00013226    -0.03421717    -0.18972169
C     -0.01386253     1.16664750     0.00194391
C     -1.23103494     1.96905135     0.14837140
N     -1.24692344     3.24019067     0.35130220
O     -0.04513790     3.90227510     0.43864139
N      1.17141708     3.27286221     0.31982714
C      1.18459105     2.00168668     0.11693172
H     -2.20511270     1.49124114     0.08696441
H      2.16929082     1.55033772     0.03003097
       8
Molecule       3898  -800.48433667   O=C1C=NON=N1
O     -0.00720928    -0.02891976     0.00334629
C     -0.06969111     1.17042557     0.01048165
C     -1.27081884     1.97886967     0.03091319
N     -1.27483687     3.27187133     0.03811372
O     -0.10204389     3.91329140     0.02596560
N      1.20047511     3.15758338     0.00388388
N      1.16608590     1.94399136    -0.00236792
H     -2.24231590     1.49613027     0.04105550
       7
Molecule       3900  -667.16304738   O=C1N=NON=N1
O     -0.00382222     0.07964852    -0.36053983
C     -0.01369961     1.19853523     0.04925467
N     -1.21289111     1.90603246     0.34550543
N     -1.24965684     3.11363953     0.08685643
O     -0.05387946     3.72095701    -0.38720213
N      1.17008762     3.14667340     0.05499691
N      1.17311708     1.93860431     0.31408917
      11
Molecule       3901 -1175.65656045   O=C1NN=CC=C1
O     -0.03718597    -0.07892119     0.00345884
C      0.02307968     1.13664586     0.00890158
N     -1.15023516     1.91000866     0.02840739
N     -1.28095133     3.23961461     0.03701756
C     -0.17371316     3.92753721     0.02597118
C      1.11697475     3.31607835     0.00579447
C      1.22035896     1.96420478    -0.00256701
H     -2.02042157     1.39292438     0.03721988
H     -0.28969254     5.00493406     0.03307826
H      2.00104377     3.94581887    -0.00259354
H      2.17058179     1.44393392    -0.01777417
      10
Molecule       3902 -1054.45687157   O=C1NN=CC=N1
O     -0.02968178    -0.05599371     0.00333792
C      0.02450699     1.14942829     0.00879488
N     -1.16670040     1.90960644     0.02865397
N     -1.28685893     3.23047887     0.03702690
C     -0.16315785     3.89122658     0.02534383
C      1.08806271     3.19770407     0.00501783
N      1.19994914     1.90517023    -0.00310289
H     -2.03465857     1.38884181     0.03762190
H     -0.22731599     4.97213296     0.03173580
H      2.01179499     3.77777216    -0.00440488
      10
Molecule       3903 -1052.99100945   O=C1NN=CN=C1
O     -0.01923805    -0.07661424     0.00352303
C      0.00415197     1.13758757     0.00914342
N     -1.15426531     1.91243187     0.02832817
N     -1.22846527     3.25079629     0.03607583
C     -0.08749724     3.87350761     0.02427065
N      1.15626314     3.28947478     0.00506852
C      1.19784773     1.99612938    -0.00199550
H     -2.04240738     1.42574600     0.03754838
H     -0.12633725     4.95545567     0.03022485
H      2.16223070     1.49192273    -0.01712009
      10
Molecule       3904 -1039.99089578   O=C1NN=NC=C1
O     -0.04262754    -0.09148769     0.00331065
C      0.03781547     1.11835063     0.00873215
N     -1.12316721     1.92217867     0.02823216
N     -1.22525380     3.25658601     0.03666561
N     -0.15703808     3.95334212     0.02634001
C      1.06199082     3.30268738     0.00685769
C      1.21758013     1.95711139    -0.00233960
H     -2.01557858     1.44204247     0.03739021
H      1.91302949     3.97541230    -0.00075812
H      2.18983075     1.48044169    -0.01766328
       9
Molecule       3905  -920.73648625   O=C1NN=NC=N1
O     -0.02519164    -0.06372255     0.00298418
C      0.03808010     1.13662015     0.00872240
N     -1.14305163     1.92021123     0.02866719
N     -1.22872701     3.24363655     0.03692961
N     -0.14100497     3.91433675     0.02603748
C      1.04210723     3.18982412     0.00651114
N      1.19684980     1.90629337    -0.00258276
H     -2.03405754     1.43723255     0.03795350
H      1.93102229     3.81696667    -0.00228651
      10
Molecule       3906 -1086.67822779   O=C1ON=CC=C1
O     -0.00418226    -0.05652219     0.00317509
C      0.03395381     1.14254622     0.00923806
O     -1.18337728     1.83164868     0.02818136
N     -1.30107456     3.20760996     0.03652002
C     -0.20643304     3.88940522     0.02570036
C      1.11174695     3.31802792     0.00562910
C      1.22771298     1.97785808    -0.00252357
H     -0.35506119     4.96444965     0.03294980
H      1.97728448     3.97178779    -0.00251693
H      2.17705673     1.45673901    -0.01764087
       9
Molecule       3907  -964.33772669   O=C1ON=CC=N1
O     -0.00109255    -0.03763504     0.00276236
C      0.03964999     1.15202349     0.00867146
O     -1.19999529     1.83262342     0.02871812
N     -1.30973009     3.19692016     0.03758232
C     -0.20299524     3.85591818     0.02651209
C      1.07941223     3.19847680     0.00588371
N      1.20786589     1.91812560    -0.00274783
H     -0.29839917     4.93596922     0.03366683
H      1.98736560     3.80229553    -0.00287101
       9
Molecule       3908  -963.20193455   O=C1ON=CN=C1
O      0.03487427    -0.00995591     0.33520071
C      0.02657316     1.14260722     0.00890210
O     -1.17330526     1.76984118    -0.26336854
N     -1.24079059     3.10412693    -0.64569617
C     -0.11948860     3.72900029    -0.73340920
N      1.15500125     3.23883965    -0.49396736
C      1.21225617     2.00556649    -0.14099630
H     -0.19813861     4.76800550    -1.03320141
H      2.17481082     1.54201334     0.06624098
       9
Molecule       3909  -955.18048101   O=C1ON=NC=C1
O      0.01289414    -0.07210265     0.00281728
C      0.03027582     1.12652871     0.00902238
O     -1.16702459     1.82253284     0.02801456
N     -1.24437108     3.26247164     0.03625425
N     -0.20008376     3.91695249     0.02585493
C      1.05909589     3.31365996     0.00625096
C      1.21116596     1.98162386    -0.00241602
H      1.88457956     4.01452716    -0.00116191
H      2.18031143     1.49858335    -0.01768828
       8
Molecule       3910  -834.05923081   O=C1ON=NC=N1
O      0.01709700    -0.04749973     0.00228591
C      0.03157330     1.14131600     0.00875657
O     -1.18270622     1.82661696     0.02844708
N     -1.25021861     3.24388208     0.03702435
N     -0.19451240     3.88445706     0.02651944
C      1.03568617     3.19491818     0.00719844
N      1.19168298     1.92863122    -0.00225247
H      1.90123227     3.85189265    -0.00202307
      11
Molecule       3911 -1172.30314985   O=CC1=CC=NN1
O      0.05446593    -0.04936325    -0.00074308
C      0.00795134     1.16308805     0.00883349
C      1.19482928     2.00741777     0.00286660
C      1.37819554     3.38471729     0.01143029
C      2.77199006     3.55570735    -0.00168680
N      3.41346628     2.38080593    -0.01748421
N      2.44392599     1.46801428    -0.01440408
H     -0.95530326     1.71251365     0.02328975
H      0.60935355     4.14028491     0.02521968
H      3.34060780     4.47328461    -0.00053794
H      2.65760545     0.48282564    -0.02423837
      10
Molecule       3912 -1083.51118750   O=CC1=CC=NO1
O     -0.00632265    -0.03463334    -0.00083876
C      0.00721678     1.17066134     0.00840657
C      1.22254688     1.99745921     0.00222585
C      1.37945355     3.35477294     0.01112336
C      2.78565682     3.52095002    -0.00226870
N      3.41180481     2.36603966    -0.01753881
O      2.42868149     1.39942775    -0.01487026
H     -0.92362490     1.77607405     0.02275344
H      0.61047367     4.10937462     0.02493146
H      3.36502240     4.43282158    -0.00125954
       9
Molecule       3913  -957.32405335   O=CC1=CN=NO1
O     -0.02951057    -0.04463757    -0.00042900
C     -0.00943753     1.15903039     0.00847138
C      1.21991707     1.97229471     0.00212962
C      1.40018106     3.32399461     0.01048021
N      2.75485010     3.54531973    -0.00142740
N      3.37355269     2.44594678    -0.01656092
O      2.42433617     1.39564508    -0.01434819
H     -0.93321964     1.77238006     0.02260956
H      0.68556332     4.12956118     0.02386894
      11
Molecule       3914 -1170.96027959   O=CC1=CNN=C1
O     -0.07991908    -0.03780191     0.00051365
C     -0.01837008     1.17183498     0.00920723
C      1.22224550     1.93679947     0.00183341
C      1.36373408     3.31789371     0.01101410
N      2.68661156     3.56129564    -0.00152970
N      3.44198210     2.43477286    -0.01830167
C      2.55826560     1.45100985    -0.01603434
H     -0.94335801     1.79191659     0.02377754
H      0.63311204     4.11186059     0.02497406
H      3.15036949     4.45471101     0.00022138
H      2.88161829     0.42151871    -0.02733029
      10
Molecule       3915 -1039.64576557   O=CC1=CNN=N1
O     -0.04276499    -0.03802589    -0.00060269
C      0.00763466     1.16626655     0.00823156
C      1.23879363     1.96615303     0.00159677
C      1.34296040     3.34437276     0.01119395
N      2.66780667     3.57014556    -0.00069357
N      3.36824218     2.40507616    -0.01727861
N      2.50828703     1.44288426    -0.01568028
H     -0.91746443     1.78686585     0.02260125
H      0.61007409     4.13399674     0.02494772
H      3.16746871     4.44587093     0.00101236
      10
Molecule       3916 -1085.02348532   O=CC1=CON=C1
O     -0.04925510    -0.02770751    -0.00116482
C     -0.00268248     1.18095314     0.00793581
C      1.24018156     1.95492921    -0.00016312
C      2.52414840     1.48084820    -0.01832299
O      3.39310691     2.48356292    -0.02027644
N      2.69559563     3.70196419    -0.00296587
C      1.43241881     3.36951068     0.00842861
H     -0.92917197     1.79454125     0.02268342
H      2.93103393     0.48172813    -0.03058940
H      0.68508891     4.15092193     0.02283084
       9
Molecule       3917  -958.99511107   O=CC1=CON=N1
O     -0.04229559    -0.02547233    -0.00067792
C      0.00723510     1.17906658     0.00835911
C      1.24098625     1.96799824     0.00162908
C      1.40844915     3.32842270     0.01073085
O      2.67723363     3.64061286    -0.00118818
N      3.39319178     2.30844433    -0.01863918
N      2.52089794     1.43697880    -0.01534790
H     -0.91170629     1.80528817     0.02241983
H      0.68957069     4.13450201     0.02451009
       9
Molecule       3918  -970.90837834   O=CC1=NC=NO1
O     -0.01169222    -0.02131394    -0.00023178
C      0.00873156     1.18059759     0.00831171
C      1.25631673     1.98567767     0.00148773
N      1.32798900     3.28707150     0.00987274
C      2.68219230     3.48776805    -0.00208668
N      3.40074908     2.39348939    -0.01738842
O      2.45006570     1.38199958    -0.01480202
H     -0.89897209     1.81287681     0.02191076
H      3.14588311     4.46304843     0.00006793
      11
Molecule       3919 -1168.07310852   O=CC1=NNC=C1
O     -0.04809691    -0.02989484    -0.00164281
C      0.02321657     1.17443642     0.00661100
C      1.26547243     1.96466110    -0.00062277
N      2.47808229     1.39432704    -0.01805333
N      3.32239041     2.42534403    -0.01916633
C      2.71020297     3.63986619    -0.00313551
C      1.36030321     3.37982452     0.00946546
H     -0.89284562     1.80831949     0.02090112
H      4.31252089     2.23904028    -0.03139185
H      3.27336956     4.55923828    -0.00204176
H      0.55494473     4.09625927     0.02376884
      10
Molecule       3920 -1042.87806685   O=CC1=NNN=C1
O     -0.04917440    -0.03450953    -0.00156506
C      0.01658673     1.16925230     0.00779964
C      1.26105117     1.95475724    -0.00030608
N      2.48794949     1.40664460    -0.01809047
N      3.27924609     2.45499026    -0.01880812
N      2.70508236     3.65681109    -0.00393979
C      1.40890248     3.35748158     0.00836330
H     -0.89823067     1.80246198     0.02100893
H      4.28339147     2.35565323    -0.03054006
H      0.65905700     4.13268547     0.02236648
      10
Molecule       3921 -1080.88757041   O=CC1=NOC=C1
O     -0.05518228    -0.02998547    -0.00142523
C      0.00790271     1.17124231     0.00669317
C      1.26537293     1.96146986    -0.00045679
N      2.44951688     1.38007543    -0.01750633
O      3.36354706     2.40786834    -0.01895351
C      2.71769741     3.58723886    -0.00313937
C      1.37797002     3.38303888     0.00908997
H     -0.90559528     1.80535966     0.02013324
H      3.34420938     4.46504544    -0.00285631
H      0.58892675     4.11628856     0.02288028
       9
Molecule       3922  -970.11081380   O=CC1=NOC=N1
O     -0.07972255    -0.00536923    -0.00126464
C      0.01203248     1.19270202     0.00647146
C      1.30327268     1.93668693    -0.00125509
N      2.48030923     1.35800189    -0.01758532
O      3.36086808     2.42964904    -0.01849521
C      2.61329243     3.54012815    -0.00311210
N      1.34003434     3.31611927     0.00813188
H     -0.86594591     1.86892915     0.02023075
H      3.13568664     4.48515992    -0.00158734
       9
Molecule       3923  -944.60255389   O=CC1=NON=C1
O     -0.05742548    -0.01751325    -0.00049338
C      0.00478381     1.18292562     0.00696368
C      1.26794675     1.96205655    -0.00063509
N      2.46134270     1.41271611    -0.01739856
O      3.33899586     2.43799521    -0.01903244
N      2.70614094     3.65757513    -0.00326325
C      1.43404668     3.37702450     0.00805072
H     -0.90492687     1.82022474     0.02063339
H      0.69190515     4.16048462     0.02171309
       8
Molecule       3924  -820.97942344   O=CC1=NON=N1
O     -0.08078524    -0.01330681    -0.00052116
C      0.00492514     1.18475788     0.00687304
C      1.29767733     1.91834178    -0.00135787
N      2.49234621     1.38689109    -0.01731806
O      3.33009841     2.42409202    -0.01839484
N      2.57708636     3.62513948    -0.00325657
N      1.36957207     3.30047329     0.00687560
H     -0.87282082     1.85930858     0.02042519
      11
Molecule       3925 -1171.30227225   O=CN1C=CC=N1
O     -0.05963877    -0.03239839     0.00011442
C      0.00822437     1.16067542     0.00885515
N      1.19925583     1.90348828     0.00194522
C      1.28106241     3.27709835     0.01190409
C      2.60957625     3.59154585     0.00020153
C      3.27146530     2.33016784    -0.01684856
N      2.42745152     1.31702501    -0.01579633
H     -0.86437151     1.84008163     0.02344161
H      0.39282800     3.88863629     0.02620532
H      3.05080732     4.57476897     0.00325076
H      4.33483671     2.13669470    -0.02974729
      10
Molecule       3926 -1040.30590554   O=CN1C=CN=N1
O     -0.04303963    -0.03469611    -0.00007007
C     -0.00714699     1.15721752     0.00884679
N      1.17963576     1.92450799     0.00218361
C      1.27889343     3.28994511     0.01180017
C      2.61938525     3.53059540    -0.00083165
N      3.28038613     2.32365402    -0.01704045
N      2.42826388     1.35901464    -0.01540887
H     -0.89371652     1.81666729     0.02329462
H      0.41417229     3.93175549     0.02602103
H      3.15364719     4.46613568     0.00060565
      10
Molecule       3927 -1057.67285760   O=CN1C=NC=N1
O     -0.06676103    -0.04088406     0.00032198
C     -0.00283837     1.15054145     0.00890283
N      1.19558114     1.89136014     0.00167734
C      1.32107232     3.25529481     0.01092388
N      2.58143257     3.59812121     0.00004095
C      3.22037198     2.37911668    -0.01634725
N      2.43733643     1.32476938    -0.01616043
H     -0.87294542     1.83149681     0.02353868
H      0.46973226     3.91982081     0.02527199
H      4.29616856     2.28589856    -0.02866664
      10
Molecule       3928 -1053.15353440   O=CN1C=NN=C1
O     -0.09005765    -0.04827323     0.00024213
C     -0.04946884     1.14886606     0.00875833
N      1.14623277     1.88184890     0.00036464
C      2.44218668     1.39912615    -0.01814010
N      3.29412720     2.37900512    -0.02042367
N      2.56619381     3.57127466    -0.00342738
C      1.30788534     3.25503480     0.00836319
H     -0.93498634     1.80685881     0.02342614
H      2.66385219     0.34471870    -0.02840671
H      0.47695947     3.94345035     0.02283213
       9
Molecule       3929  -914.14198924   O=CN1C=NN=N1
O     -0.04996908    -0.04433360    -0.00018789
C     -0.02056440     1.14574235     0.00870939
N      1.17327962     1.91250791     0.00221168
C      1.31672443     3.26562053     0.01137616
N      2.58463940     3.56466193    -0.00052838
N      3.24407467     2.35339228    -0.01624185
N      2.42866616     1.36998432    -0.01463799
H     -0.90440135     1.80669319     0.02284229
H      0.49235441     3.96044674     0.02532346
      10
Molecule       3930 -1047.17525169   O=CN1N=CC=N1
O     -0.06229589     0.00224924    -0.00106580
C      0.02184667     1.19209488     0.00769531
N      1.24789069     1.90084164    -0.00037741
N      2.45933918     1.32689640    -0.01825268
C      3.28338318     2.35992624    -0.01948087
C      2.52548807     3.55786112    -0.00169042
N      1.24255993     3.24675126     0.01007716
H     -0.81180854     1.91164575     0.02210810
H      4.35274700     2.21768666    -0.03249853
H      2.85213118     4.58585990     0.00262931
       9
Molecule       3931  -917.83111741   O=CN1N=CN=N1
O     -0.08424627     0.00292327     0.00053124
C     -0.02550007     1.19144316     0.00891480
N      1.20206128     1.91996551     0.00167383
N      1.21614932     3.25968774     0.01117771
C      2.50831789     3.50392902     0.00010000
N      3.26119111     2.36155165    -0.01604556
N      2.43010646     1.36904523    -0.01516631
H     -0.86952501     1.89760777     0.02277865
H      2.92997208     4.49585810     0.00314445
       8
Molecule       3932  -778.28367917   O=CN1N=NN=N1
O     -0.10150269    -0.04429211     0.00039771
C     -0.05222591     1.14187867     0.00783548
N      1.18545537     1.87199710    -0.00040895
N      2.41802241     1.35193461    -0.01702706
N      3.20705298     2.36340146    -0.01860885
N      2.46440347     3.51767658    -0.00288081
N      1.22037596     3.21020093     0.00820694
H     -0.89435985     1.84841496     0.02146423
      11
Molecule       3933 -1101.80810859   OC1=C(O)C=NN1
O      0.08185547     1.32785365     0.15881197
C      0.05424438    -0.01045775     0.00053420
C      0.03270418    -0.80083734    -1.13115438
O     -0.01633269    -0.28924953    -2.40833423
C     -0.00859911    -2.12414880    -0.63997802
N     -0.00121366    -2.15623403     0.68962399
N      0.02747283    -0.84836792     1.05840794
H      0.07472092     1.71352665    -0.72644780
H      0.71705360    -0.64768546    -2.91882243
H     -0.03585579    -3.04643265    -1.20220910
H      0.02486190    -0.60005369     2.03252816
      10
Molecule       3934 -1047.00394161   OC1=CN=CN=N1
O      0.10203522     1.33013886    -0.09552778
C      0.06934772    -0.00880070    -0.06078258
C     -0.01370003    -0.74081337    -1.25871108
N     -0.04530224    -2.05680639    -1.21510901
C      0.00672077    -2.59654246     0.01509766
N      0.08515772    -1.93890378     1.16397254
N      0.11713833    -0.60660357     1.11947792
H      0.15910009     1.63083511     0.82454080
H     -0.05240614    -0.24035870    -2.22258898
H     -0.01747684    -3.67867376     0.08712283
      10
Molecule       3935 -1050.06242276   OC1=CN=NC=N1
O      0.10983503     1.33641559    -0.09139221
C      0.07187119     0.00310327    -0.03564420
C     -0.01020205    -0.74260384    -1.22727085
N     -0.04900744    -2.06097631    -1.19701031
N     -0.00948832    -2.69100911    -0.01390446
C      0.06755432    -1.93866949     1.07589361
N      0.11162194    -0.60017813     1.13622111
H      0.16503068     1.65698843     0.82179518
H     -0.04368215    -0.25942565    -2.19788093
H      0.09840458    -2.47394743     2.02063523
       9
Molecule       3936  -894.69798084   OC1=CN=NN=N1
O      0.10890526     1.34004954    -0.09865790
C      0.07124278     0.01089431    -0.06206304
C     -0.01604999    -0.73668209    -1.24418776
N     -0.05132842    -2.04914082    -1.17129985
N     -0.00279247    -2.63863087     0.03406551
N      0.07843056    -1.93311006     1.12940843
N      0.11712362    -0.60086917     1.10764709
H      0.16858619     1.65229352     0.81872929
H     -0.05607397    -0.27335300    -2.22523467
      10
Molecule       3937 -1006.43608195   OC1=NC(O)=NN1
O      0.11837034     1.28235220     0.11350756
C      0.08618504    -0.04750527     0.00085648
N      0.19752506    -0.75799047    -1.10325044
C      0.09362687    -2.03407928    -0.61815478
O      0.15554086    -3.10306562    -1.42158220
N     -0.07058810    -2.16084272     0.68000542
N     -0.07285090    -0.83559115     1.07068926
H      0.24006017     1.63841875    -0.77558446
H      0.27747384    -2.77012003    -2.31818032
H     -0.18308870    -0.58498463     2.03761051
      10
Molecule       3938 -1048.35810704   OC1=NC=CN=N1
O      0.10549561     1.29893614     0.11927567
C      0.07013577    -0.03378330     0.04788597
N      0.09231593    -0.58989086    -1.16862088
C      0.05454766    -1.91483675    -1.16613143
C     -0.00304459    -2.62124833     0.03327697
N     -0.02173350    -1.98756671     1.20545897
N      0.01523063    -0.66437310     1.22654324
H      0.14317721     1.62543946    -0.79045112
H      0.07038461    -2.41874957    -2.12949426
H     -0.03492944    -3.70401446     0.06958628
       9
Molecule       3939  -915.60847887   OC1=NC=NN=N1
O      0.11215253     1.29647376     0.12327197
C      0.07182408    -0.02487674     0.03212672
N      0.09585073    -0.58667004    -1.17302582
C      0.04995964    -1.91128048    -1.11719759
N     -0.01362123    -2.64366303    -0.00226252
N     -0.03309271    -1.99459580     1.15364413
N      0.00857885    -0.68261583     1.20194095
H      0.15562515     1.64593823    -0.77928082
H      0.06522029    -2.46003226    -2.05507506
      10
Molecule       3940  -999.48139450   OC1=NN=C(O)N1
O      0.01671832     1.31182711     0.12726745
C      0.06246139    -0.02404274     0.04045385
N      0.13743482    -0.75139360    -1.02879406
N      0.15819347    -2.09263012    -0.59959540
C      0.09384751    -2.06605345     0.69388993
O      0.08457723    -3.10412202     1.54035588
N      0.03021517    -0.78601719     1.17895438
H      0.05068966     1.64612841    -0.77905019
H      0.13633143    -3.90127794     0.99612467
H     -0.02631682    -0.48076415     2.13559826
      10
Molecule       3942 -1015.12771560   OC1=NNC(=O)N1
O     -0.05131076     1.31696125     0.01034993
C      0.03887345    -0.01554767     0.00256946
N      1.12815020    -0.71062901    -0.00768843
N      0.65906620    -2.02332173    -0.01192778
C     -0.70956716    -2.13578926    -0.00452915
O     -1.41949418    -3.11503114    -0.00567661
N     -1.09326439    -0.77675358     0.00521844
H      0.85039264     1.66563543     0.00680716
H      1.30821794    -2.78875399    -0.02033469
H     -2.04554006    -0.45581649     0.01263838
       9
Molecule       3943  -945.72579584   OC1=NNC(=O)O1
O     -0.08121091     1.28162239     0.04220707
C      0.05731257    -0.03424709     0.00035595
N      1.14921981    -0.70864871    -0.06428094
N      0.67110049    -2.02029566    -0.07921656
C     -0.68381985    -2.10473236    -0.02397395
O     -1.44248868    -3.02570940    -0.01761598
O     -1.08300653    -0.74014364     0.02963854
H      0.80286071     1.67213819     0.01519750
H      1.30833482    -2.79480507    -0.12763571
      10
Molecule       3944  -984.72174428   OC1=NNN=C1O
O      0.09916404     1.38282821    -0.00321104
C      0.07440093     0.03781163     0.02206988
N      0.02851157    -0.73115613    -1.05607725
N      0.01996020    -1.96617107    -0.55113043
N      0.05716956    -2.05459861     0.77969732
C      0.09268357    -0.78809798     1.16768440
O      0.13837054    -0.38651004     2.45102460
H      0.07610778     1.65731048    -0.92802831
H     -0.01336029    -2.78055109    -1.13771160
H      0.13872023    -1.17736308     3.00393554
       8
Molecule       3946  -865.06321865   OC1=NOC(=O)O1
O     -0.12406171     1.29129089     0.01043506
C      0.06305408    -0.01271089     0.00255785
N      1.18252508    -0.64181336    -0.00736738
O      0.77188669    -2.01534780    -0.01221196
C     -0.57667456    -2.08271002    -0.00419119
O     -1.25937297    -3.04753985    -0.00576107
O     -1.04573470    -0.76369942     0.00516996
H      0.74163308     1.72519465     0.00755656
      13
Molecule       3947 -1286.47912525   OCC1=CC=NN1
O      0.59817751     0.06638956     0.92870139
C     -0.12907033     0.32111253    -0.26781111
C     -1.50787464    -0.22849729    -0.08853270
C     -2.71496478     0.03224606    -0.70810707
C     -3.62167767    -0.86855828    -0.10918422
N     -3.03601698    -1.62635173     0.81442108
N     -1.75120938    -1.22436766     0.79645314
H      1.52911427     0.23404056     0.75762188
H     -0.18738619     1.39712011    -0.48886517
H      0.36092094    -0.16034721    -1.12934678
H     -2.90870278     0.76339031    -1.47645909
H     -4.67614483    -0.98969229    -0.31006369
H     -1.08658636    -1.60224012     1.45063113
      12
Molecule       3948 -1204.19506360   OCC1=CC=NO1
O      0.27474612     1.12206031    -0.62611889
C     -0.00828039     0.05202586     0.25177017
C     -1.39372005    -0.48456871     0.05437671
C     -2.27851567    -0.39125781    -0.97521452
C     -3.39986558    -1.12670430    -0.50633929
N     -3.21173039    -1.61655413     0.69351435
O     -1.92819820    -1.20185258     1.05630630
H     -0.32851982     1.84303231    -0.41613869
H      0.73008257    -0.72622321     0.02655390
H      0.12593556     0.32119574     1.31004656
H     -2.14194344     0.10959519    -1.91800730
H     -4.34076886    -1.31566226    -1.00414018
      12
Molecule       3949 -1156.67941909   OCC1=CN=NN1
O      0.02865509     1.39916854     0.26013485
C      0.03063022     0.01504277    -0.02979462
C     -1.38676402    -0.45545491     0.00411608
C     -2.58638543     0.21237811    -0.06649205
N     -3.60214212    -0.69618842    -0.01158169
N     -3.10436105    -1.89196720     0.08689631
N     -1.75939562    -1.75515002     0.09984762
H      0.90469056     1.74723647     0.07027217
H      0.46524212    -0.18510305    -1.02324050
H      0.63079708    -0.55387483     0.70078721
H     -2.76387083     1.27133391    -0.14263777
H     -1.18460192    -2.57876596     0.18126225
      11
Molecule       3950 -1080.11636127   OCC1=CN=NO1
O      0.29099038     1.08457776    -0.66236672
C      0.00474376     0.06330699     0.26783665
C     -1.37877235    -0.48434322     0.09086822
C     -2.29647314    -0.34101031    -0.90490073
N     -3.40131879    -1.06860922    -0.52959282
N     -3.22726065    -1.62282306     0.57848054
O     -1.89340031    -1.26125183     1.03623478
H     -0.24725611     1.85169870    -0.44026307
H      0.73688005    -0.73224140     0.08884692
H      0.13544204     0.38581501     1.31100757
H     -2.24601246     0.20056896    -1.83245135
      13
Molecule       3951 -1285.43306696   OCC1=CNN=C1
O      0.24999313     1.21693315     0.58232555
C      0.04941284     0.03592895    -0.18558562
C     -1.35096703    -0.49189803    -0.09085625
C     -2.16009699    -0.51612243     1.03099215
N     -3.33028708    -1.07900767     0.64742233
N     -3.35395511    -1.42838186    -0.65209078
C     -2.15400779    -1.07059584    -1.10132637
H     -0.41345785     1.85485600     0.29827318
H      0.31191822     0.19059488    -1.24383948
H      0.77191007    -0.68499678     0.21448289
H     -1.98825786    -0.17641611     2.03978484
H     -4.14968744    -1.23900328     1.20855155
H     -1.89941985    -1.23906869    -2.13820925
      12
Molecule       3952 -1158.84809182   OCC1=CNN=N1
O     -0.01020691     1.42317541     0.00894980
C      0.00320041     0.00445582     0.00210263
C     -1.41521003    -0.46348888     0.01218561
C     -2.57002709     0.28004500     0.02340943
N     -3.55029240    -0.65535646     0.02940705
N     -3.04783184    -1.90200155     0.02071782
N     -1.75019247    -1.78506849     0.01104074
H      0.90020259     1.73085044     0.00190060
H      0.51420286    -0.39331179    -0.88855505
H      0.52952830    -0.40184644     0.87987072
H     -2.75562326     1.33909216     0.02798470
H     -4.54938304    -0.52721982     0.03841898
      12
Molecule       3953 -1201.62603983   OCC1=CON=C1
O      0.29270301     1.09360719     0.68666469
C      0.02222351     0.06100704    -0.24635698
C     -1.37493378    -0.47419219    -0.12637465
C     -2.20306305    -0.42175856     0.95178580
O     -3.37847334    -1.00787077     0.67913951
N     -3.35421451    -1.48207354    -0.62657553
C     -2.17185650    -1.15938732    -1.08894588
H     -0.30332539     1.82489129     0.49193659
H      0.20872757     0.38565774    -1.28185476
H      0.75548121    -0.72438142    -0.02927133
H     -2.09329610    -0.00910716     1.94184948
H     -1.91817482    -1.42567595    -2.10601868
      11
Molecule       3954 -1078.52687978   OCC1=CON=N1
O     -0.02596159     1.41904509     0.00815434
C      0.00356148     0.00299992     0.00233785
C     -1.41237639    -0.46618783     0.01228256
C     -2.57437081     0.23508140     0.02420119
O     -3.59292372    -0.62445105     0.02938419
N     -3.01777576    -1.92765133     0.02042856
N     -1.76565195    -1.79655334     0.01054943
H      0.87991595     1.74041731     0.00167472
H      0.51549492    -0.39403366    -0.88827381
H      0.53021394    -0.40103004     0.88113858
H     -2.80041025     1.28706018     0.02968727
      12
Molecule       3955 -1177.17889843   OCC1=NC=NN1
O     -0.14404901     1.42027398     0.01054937
C     -0.00134499     0.00797829     0.00261107
C     -1.37710215    -0.57590512     0.01334284
N     -1.70464724    -1.85570599     0.01281635
C     -3.06708922    -1.81265443     0.02479120
N     -3.59649354    -0.60031760     0.03253579
N     -2.48971495     0.18096501     0.02491373
H      0.73083350     1.81734139     0.00571804
H      0.53432245    -0.34694794    -0.89011661
H      0.55164962    -0.35543190     0.88119681
H     -3.68311988    -2.69935292     0.02783584
H     -2.55132966     1.18569529     0.02853709
      11
Molecule       3956 -1095.21361158   OCC1=NC=NO1
O      0.09297307     1.35888793    -0.35819257
C      0.03668987     0.05311158     0.15124419
C     -1.34239845    -0.51913044     0.04010777
N     -2.30909514    -0.03928394    -0.68431822
C     -3.30834266    -0.95479640    -0.45467034
N     -2.99471069    -1.93182165     0.34781378
O     -1.65961790    -1.63998745     0.68733121
H     -0.61503150     1.44646858    -1.00915672
H      0.73100441    -0.62742962    -0.37086181
H      0.34164784     0.06720879     1.20437387
H     -4.29168737    -0.88760466    -0.89662560
      13
Molecule       3957 -1285.69536592   OCC1=NNC=C1
O      0.05761770     1.30294654     0.51026304
C     -0.02433020     0.00840844    -0.07422619
C     -1.44519044    -0.45364195     0.00282672
N     -1.73084428    -1.72905227     0.25585536
N     -3.07595093    -1.78509088     0.21242415
C     -3.65014025    -0.58498425    -0.04701053
C     -2.61721518     0.31363090    -0.19395686
H      0.94233072     1.64268297     0.34698611
H      0.30020730     0.03973301    -1.12750862
H      0.61296417    -0.72322432     0.44240178
H     -3.53190967    -2.66385559     0.38761351
H     -4.72121416    -0.46887822    -0.10022049
H     -2.68455845     1.36895694    -0.39685039
      12
Molecule       3958 -1177.01700098   OCC1=NNC=N1
O      0.13929782     1.26434143    -0.39591274
C     -0.00474836     0.02716962     0.26955478
C     -1.40994774    -0.48879440     0.16637637
N     -2.03931089    -1.15637862     1.11828232
N     -3.23900895    -1.41395459     0.53841786
C     -3.28218763    -0.89322526    -0.70185107
N     -2.13725327    -0.30120193    -0.97672320
H     -0.39971260     1.20683776    -1.19477462
H      0.68537897    -0.72956654    -0.14090528
H      0.25870737     0.17021685     1.32124089
H     -3.94718725    -1.91355596     1.05087855
H     -4.14333947    -0.96758932    -1.34867740
      12
Molecule       3959 -1161.80679896   OCC1=NNN=C1
O     -0.01112741     1.38060775     0.33607538
C      0.00438937     0.00894265    -0.02829513
C     -1.40596444    -0.48604615     0.00888228
N     -1.70653785    -1.77562422     0.17295391
N     -3.03299705    -1.78462628     0.11870648
N     -3.63023334    -0.61496437    -0.05536379
C     -2.60537783     0.23526358    -0.13160979
H      0.86883631     1.73798322     0.18743273
H      0.41787071    -0.12595909    -1.04085754
H      0.61880608    -0.59607510     0.65438303
H     -3.55868766    -2.63723205     0.22194292
H     -2.75787573     1.29244929    -0.26740133
      12
Molecule       3960 -1202.72229887   OCC1=NOC=C1
O      0.03467609     1.36260862     0.44089707
C      0.00027744     0.03571627    -0.06213261
C     -1.40749699    -0.46155674     0.05064023
N     -1.64806579    -1.70937358     0.37473716
O     -3.03248202    -1.84454582     0.34962843
C     -3.57571783    -0.66289821     0.02097140
C     -2.61012996     0.26530910    -0.18585253
H      0.91892474     1.71166074     0.29527350
H      0.30694416     0.00631088    -1.12014973
H      0.66227092    -0.64284590     0.49280654
H     -4.65369906    -0.63879533    -0.02127953
H     -2.71451896     1.30362101    -0.44813023
      11
Molecule       3961 -1094.40788943   OCC1=NOC=N1
O      0.09744070     1.33441820    -0.29944481
C      0.02060718     0.02792747     0.22808202
C     -1.38161450    -0.50216100     0.16861261
N     -1.98229490    -1.11143719     1.15281695
O     -3.24521314    -1.42181850     0.61972190
C     -3.24716792    -0.94612299    -0.62339119
N     -2.14344656    -0.37062882    -0.97758744
H     -0.34372126     1.32029541    -1.15723684
H      0.68118935    -0.66997772    -0.31143665
H      0.35408925     0.06621025     1.26749292
H     -4.14870654    -1.08263823    -1.20262209
      11
Molecule       3962 -1067.80713553   OCC1=NON=C1
O      0.01292905     1.37664007     0.35602833
C      0.01309566     0.01537059    -0.03918121
C     -1.39953744    -0.46951329     0.04375587
N     -1.71556354    -1.70989578     0.29781595
O     -3.08126366    -1.76238281     0.25842004
N     -3.61867261    -0.53608553    -0.01161312
C     -2.60259444     0.26865433    -0.14749377
H      0.89700734     1.72957250     0.21951310
H      0.37327340    -0.10140453    -1.07353236
H      0.64742421    -0.61124924     0.60241724
H     -2.73328282     1.31728616    -0.35855904
      10
Molecule       3963  -945.51934522   OCC1=NON=N1
O      0.08990080     1.35735662    -0.21477997
C      0.02615867     0.01253102     0.20810003
C     -1.37705324    -0.51213470     0.17163739
N     -2.02164131    -1.07917887     1.14811405
O     -3.24010188    -1.36847980     0.62971188
N     -3.28168233    -0.93784793    -0.69074207
N     -2.16615823    -0.42827028    -0.96410626
H     -0.21856488     1.39819120    -1.12705556
H      0.66614442    -0.64285274    -0.40176865
H      0.39172911    -0.02527697     1.23627466
      14
Molecule       3964 -1424.81672524   ON=C1C=CNC=C1
O     -0.10029605     1.35989994     0.13468996
N      0.05955991    -0.04924783     0.08686670
C     -1.09066157    -0.63123358    -0.05136720
C     -2.39048059     0.02309135    -0.14855473
C     -3.51675445    -0.70613840    -0.29108791
N     -3.48839439    -2.07936923    -0.35012261
C     -2.28449871    -2.74966592    -0.26297467
C     -1.12268919    -2.08278147    -0.11978356
H      0.80969470     1.65362880     0.23655196
H     -2.44262741     1.10040289    -0.10516387
H     -4.50014552    -0.25751136    -0.36670491
H     -4.34338533    -2.59505808    -0.45655926
H     -2.34385711    -3.82921305    -0.31732240
H     -0.18768541    -2.62416753    -0.05304452
      13
Molecule       3965 -1352.07645510   ON=C1C=COC=C1
O     -0.09686809     1.35384010     0.11189642
N      0.05404802    -0.04695449     0.06990389
C     -1.09328598    -0.63016252    -0.04922562
C     -2.40036497     0.00935370    -0.13405003
C     -3.50613423    -0.73675100    -0.25606107
O     -3.51522102    -2.09533264    -0.30987042
C     -2.30499138    -2.72334265    -0.23271132
C     -1.13776374    -2.08073378    -0.10957524
H      0.81464000     1.64945485     0.19999956
H     -2.47841799     1.08592201    -0.09857129
H     -4.51139600    -0.34087535    -0.32504165
H     -2.42035408    -3.79753819    -0.28432745
H     -0.21400860    -2.64246505    -0.05389290
      13
Molecule       3966 -1291.66737354   ON=C1C=CNN=C1
O     -0.13401868     1.36201777    -0.10526470
N      0.05958415    -0.03867085    -0.08653446
C     -1.06725083    -0.65720722     0.06976738
C     -1.09476822    -2.10360853     0.11692740
C     -2.27704624    -2.73074790     0.27999161
N     -3.44017690    -2.01360761     0.39989382
N     -3.49984899    -0.66678405     0.36693481
C     -2.38356640    -0.02863189     0.21154831
H      0.76512462     1.68219165    -0.22476191
H     -0.17275257    -2.66134180     0.02143980
H     -2.38798029    -3.80728071     0.32604798
H     -4.32967161    -2.46494219     0.52281422
H     -2.45878293     1.05020963     0.18840965
      12
Molecule       3967 -1206.07633698   ON=C1C=CON=C1
O     -0.11722830     1.35342944    -0.08436147
N      0.05413367    -0.03902713    -0.06147407
C     -1.07603781    -0.65200337     0.06360453
C     -1.13635149    -2.09310260     0.10996605
C     -2.33540061    -2.67435433     0.24071380
O     -3.51309459    -2.00745237     0.33425481
N     -3.51911516    -0.61158145     0.29550672
C     -2.38847584    -0.01440724     0.17083355
H      0.78784487     1.66723008    -0.17953254
H     -0.23420587    -2.68582843     0.04062084
H     -2.50722487    -3.74281133     0.28720763
H     -2.46237389     1.06644071     0.14743597
      11
Molecule       3968 -1063.77099462   ON=C1C=NON=C1
O     -0.07994760     1.34198432     0.11368177
N      0.05139300    -0.04124721     0.07067438
C     -1.09407286    -0.62075905    -0.05778224
C     -2.40317557     0.00151943    -0.15342916
N     -3.49488843    -0.66183918    -0.28028161
O     -3.42978157    -2.04285769    -0.32929566
N     -2.22574657    -2.74354355    -0.24643556
C     -1.14554717    -2.06444450    -0.12001544
H      0.83181678     1.63854689     0.20937029
H     -2.51268523     1.07870969    -0.12060008
H     -0.22888042    -2.64388683    -0.05876204
      21
Molecule       3969 -1910.46073602   CC(=NO)C(C)(C)C
C     -0.00370232     1.51477015     0.04398723
C      0.02324844     0.00659420     0.03365394
N      0.06976426    -0.67996794     1.11078707
O      0.09073380     0.14273580     2.25287651
C     -0.00440327    -0.76300457    -1.28517045
C      0.02998631    -2.28250351    -1.05082556
C     -1.29803327    -0.40413715    -2.05194486
C      1.22492458    -0.35941116    -2.13135820
H      0.88077790     1.90282072     0.55909786
H     -0.04164415     1.93795857    -0.95950025
H     -0.86910680     1.87124378     0.61167518
H      0.12538285    -0.50572765     2.96357769
H     -0.82680010    -2.61406927    -0.45954218
H      0.00898393    -2.80300704    -2.01418162
H      0.93347687    -2.58271452    -0.51487899
H     -1.36966704     0.66619634    -2.26658217
H     -1.32449985    -0.93492171    -3.00945250
H     -2.18484922    -0.69494664    -1.47998274
H      2.15571000    -0.61750791    -1.61640172
H      1.21015387    -0.89048599    -3.08895536
H      1.24475754     0.71242601    -2.34945356
      19
Molecule       3970 -1726.49755005   CC(=NO)C(C)(C)O
C     -0.30976912     1.44768528     0.00386239
C     -0.16692232    -0.05004218     0.03302671
N     -0.13445042    -0.74154601     1.10532584
O     -0.23225786     0.06849813     2.24781809
C     -0.00889666    -0.81020170    -1.28025821
C      1.39095038    -0.52664215    -1.86000078
C     -0.23644735    -2.31665634    -1.12221157
O     -1.01010285    -0.25342877    -2.14515840
H     -0.42060431     1.80900857    -1.01700854
H     -1.18443597     1.74686577     0.58861949
H      0.55650366     1.92372109     0.47615202
H     -0.21971035    -0.58250881     2.95721524
H      2.17309301    -0.92245964    -1.20569366
H      1.49587018    -1.00561289    -2.84084248
H      1.55135286     0.54713467    -1.98809096
H     -1.24332642    -2.50917282    -0.74698836
H     -0.12375588    -2.80677317    -2.09648765
H      0.47927454    -2.75982638    -0.42760800
H     -0.90486409    -0.66654828    -3.00860430
      17
Molecule       3971 -1610.72456306   CC(=O)CC(C)=NO
C     -0.96603975     0.75909145     0.02953236
C      0.36193691     0.03181341     0.01369221
O      1.14932914     0.08082981     0.92962932
C      0.64227220    -0.82325468    -1.23161125
C      0.15950905    -2.23697548    -0.98771780
C      0.94811266    -3.11485284    -0.05753792
N     -0.91620476    -2.56571034    -1.59708739
O     -1.30319779    -3.88481492    -1.31742833
H     -0.95242648     1.55931153    -0.72038891
H     -1.77341527     0.07542979    -0.25242639
H     -1.15124960     1.18851073     1.01463038
H      0.12820630    -0.41743123    -2.10539095
H      1.72352186    -0.82440944    -1.40034600
H      1.46121996    -2.50588713     0.69018965
H      0.30261283    -3.84631237     0.43024105
H      1.71057499    -3.66756799    -0.62037905
H     -2.11610633    -3.96782265    -1.82685171
      16
Molecule       3973 -1506.34212794   CC(CC(N)=O)=NO
C      0.22326005     1.50444405    -0.36022525
C     -0.09920595     0.10245168     0.07657796
C     -0.24009180    -0.18041889     1.55134677
C      1.12828806    -0.22487132     2.25511245
N      1.93194338    -1.23489496     1.81497005
O      1.44758943     0.55484849     3.12895343
N     -0.24149328    -0.90507197    -0.69985024
O     -0.07023446    -0.56606255    -2.05131101
H      0.77660874     2.02958302     0.42268089
H      0.79631917     1.50577919    -1.28804164
H     -0.70295701     2.06351488    -0.54140818
H     -0.81841583     0.60461159     2.04314200
H     -0.74553496    -1.14061002     1.68555436
H      1.69021441    -1.75813866     0.98955285
H      2.87669702    -1.27716447     2.16012668
H     -0.21351144    -1.41058160    -2.49109559
      21
Molecule       3974 -1911.62853114   CC(C)CC(C)=NO
C     -1.42941737    -0.86797663    -0.07705296
C      0.07442502    -0.67939556     0.15992544
C      0.60786056    -1.70934589     1.16370540
C      0.83989586    -0.74694933    -1.18309200
C      2.29462213    -0.37001241    -1.08451951
C      2.68376254     1.04530191    -0.74562121
N      3.14247374    -1.30184245    -1.30792493
O      4.46589722    -0.83833057    -1.18199978
H     -1.82779593    -0.10674304    -0.75628069
H     -1.63430234    -1.84989070    -0.51999116
H     -1.98782777    -0.80559442     0.86266635
H      0.22389179     0.32267144     0.58605768
H      0.44821458    -2.72899522     0.79345416
H      1.68098312    -1.58884258     1.33681699
H      0.09493462    -1.61965750     2.12687362
H      0.76989670    -1.76018586    -1.59235592
H      0.35296696    -0.06940106    -1.89845885
H      3.17249992     1.09026947     0.23379765
H      3.41244625     1.41924141    -1.47085167
H      1.81500708     1.70649460    -0.73248565
H      4.97434215    -1.62602014    -1.40059329
      19
Molecule       3975 -1723.96366681   CC(O)CC(C)=NO
C     -0.89063217     0.24662737    -0.16312154
C      0.57242455    -0.10635196    -0.43129623
O      1.30817590     1.04677479    -0.83174872
C      1.33056321    -0.65536894     0.79030533
C      0.80128170    -1.96686138     1.31592066
C     -0.31470338    -2.00943597     2.32785181
N      1.36958036    -3.01738383     0.85694128
O      0.80236482    -4.18752170     1.39072488
H     -0.96774138     0.98848802     0.63861645
H     -1.35102965     0.67162060    -1.06296699
H     -1.47505366    -0.63538712     0.11438897
H      0.61562875    -0.87662671    -1.21801014
H      0.86071677     1.43546499    -1.59001168
H      2.37075265    -0.78865332     0.48430749
H      1.30857185     0.10305898     1.58178680
H     -1.16428213    -2.58587527     1.94726516
H      0.02267542    -2.52692491     3.23235186
H     -0.65309140    -1.00810154     2.59724839
H      1.33713468    -4.87469146     0.97991331
      19
Molecule       3976 -1772.57808040   CC1(C)CC(C1)=NO
C     -0.42846099     1.56550023    -0.12820983
C      0.02214209     0.11328896     0.01028476
C     -1.14614641    -0.85409063    -0.16411031
C      1.27462291    -0.24503083    -0.87814853
C      2.04788586    -0.49349351     0.39749395
C      0.88092285    -0.16059692     1.29969757
N      3.25053743    -0.85297099     0.56349996
O      3.55359265    -0.96339444     1.93589513
H      0.41162396     2.25704159    -0.00222091
H     -0.86725134     1.74904382    -1.11571456
H     -1.18385349     1.81637289     0.62525698
H     -1.60610143    -0.74170623    -1.15264488
H     -0.81990701    -1.89494001    -0.06388170
H     -1.92221276    -0.67307176     0.58836508
H      1.14886888    -1.12372217    -1.51849340
H      1.65350972     0.57737917    -1.49299992
H      1.04462190     0.70510591     1.94952451
H      0.54085452    -0.99280287     1.92443902
H      4.47680559    -1.23720723     1.91671912
      17
Molecule       3977 -1587.79034698   CC1(O)CC(C1)=NO
C     -0.28860872     1.53899367    -0.09603138
C      0.00829288     0.04755710    -0.00608835
O     -1.16480246    -0.72906128    -0.13666598
C      1.22972441    -0.40984951    -0.89275608
C      2.02201235    -0.52594563     0.38898752
C      0.80161085    -0.37074942     1.26965068
N      3.27247259    -0.60539584     0.56913958
O      3.58016256    -0.62780242     1.94462135
H      0.61797304     2.13342313     0.05431215
H     -0.69189024     1.79603228    -1.08366900
H     -1.02325123     1.82636863     0.66234323
H     -1.63294871    -0.43838222    -0.92706261
H      1.02977746    -1.38180829    -1.35510397
H      1.60064934     0.28521753    -1.65074378
H      0.87062309     0.35247550     2.08574326
H      0.43894167    -1.32404296     1.66610760
H      4.54219433    -0.67177383     1.93468732
      17
Molecule       3978 -1633.82632416   CC#CCC(C)=NO
C      0.13646756     1.47363034     0.13884925
C      0.06875501     0.01980728     0.09165959
C      0.02303246    -1.18244528     0.04454476
C     -0.05325103    -2.64115623    -0.01127712
C     -1.47823369    -3.16291701    -0.05757068
C     -2.41780684    -2.83286325     1.06668055
N     -1.75743914    -3.88487602    -1.07325312
O     -3.07373618    -4.37301010    -1.03299687
H      0.95362578     1.85265778    -0.48483349
H     -0.79268025     1.92674392    -0.22411073
H      0.30454635     1.83441352     1.15962926
H      0.47530318    -3.02362242    -0.89031935
H      0.44922156    -3.06455002     0.87122211
H     -3.44995208    -2.81182047     0.71463353
H     -2.35292748    -3.59589459     1.85242424
H     -2.15658923    -1.86909440     1.50938705
H     -3.13799179    -4.84072863    -1.87213811
      13
Molecule       3979 -1356.78842370   CC(=NO)C#CC#C
C     -0.04128055     1.48547439     0.00078269
C      0.01778129    -0.02259562     0.04594139
N      0.08334503    -0.71188038     1.13568427
O      0.09176438     0.12189466     2.24798688
C      0.00182895    -0.75790467    -1.16643363
C     -0.01566908    -1.32085049    -2.24129951
C     -0.03449084    -1.96350206    -3.43665623
C     -0.05128381    -2.53302518    -4.50228878
H      0.84050226     1.90915457     0.49128608
H     -0.09171367     1.84321645    -1.02724735
H     -0.91544047     1.84225770     0.55413254
H      0.14197595    -0.50695325     2.97660321
H     -0.06595412    -3.03740316    -5.43651746
      12
Molecule       3980 -1268.85865936   CC(=NO)C#CC#N
C     -0.03970854     1.49636356    -0.00200643
C      0.01668256    -0.01034181     0.03916594
N      0.08876382    -0.71308897     1.11969506
O      0.10748863     0.09888876     2.23731791
C     -0.00889037    -0.74751981    -1.17329850
C     -0.03433327    -1.31556358    -2.24259084
C     -0.06229846    -1.96570956    -3.44001986
N     -0.08634762    -2.51688111    -4.46323783
H      0.84732824     1.91576279     0.48244085
H     -0.09732579     1.85865083    -1.02807492
H     -0.90953518     1.85198599     0.55865443
H      0.16158332    -0.53682721     2.96068751
      13
Molecule       3981 -1323.38546716   CC(=NO)C#CC=O
C     -0.03600875     1.49722626     0.00118408
C      0.01627138    -0.00955985     0.04360341
N      0.07907357    -0.70384628     1.13136139
O      0.09167188     0.11765303     2.24327356
C     -0.00235766    -0.75689977    -1.16283318
C     -0.02082696    -1.34716723    -2.21988826
C     -0.04393196    -2.02595762    -3.48779888
O     -0.00799161    -3.22813126    -3.62366490
H      0.84727678     1.91732141     0.49219578
H     -0.08450536     1.85638671    -1.02637574
H     -0.90866958     1.85816196     0.55432861
H      0.13954816    -0.51321466     2.97121349
H     -0.09889956    -1.34538814    -4.36166165
      17
Molecule       3982 -1627.55499452   CC(CCC#C)=NO
C     -0.07333224     1.52325887    -0.02030062
C     -0.01647175     0.01828263    -0.03189978
C      0.02318274    -0.74729029     1.26414667
C      1.35466686    -0.54077022     2.03141023
C      1.37232893    -1.23348650     3.31307334
C      1.35804407    -1.81451884     4.36516119
N      0.00384381    -0.68456436    -1.10009660
O     -0.02180693     0.12166225    -2.25018919
H      0.84768609     1.95074338    -0.43158797
H     -0.88821058     1.87355507    -0.66066170
H     -0.21868055     1.91080167     0.99019886
H     -0.80400795    -0.42439945     1.90783341
H     -0.11211552    -1.81038799     1.05442048
H      2.18291861    -0.89503602     1.40568741
H      1.52901881     0.53033472     2.19422977
H      1.35937038    -2.32437193     5.29639653
H     -0.03048215    -0.53397157    -2.95532358
      16
Molecule       3983 -1545.55268462   CC(CCC#N)=NO
C     -0.08115569     1.52713907    -0.01462770
C     -0.02226864     0.02274332    -0.02657625
C      0.01269090    -0.74652977     1.26822450
C      1.35505816    -0.55174712     2.01731926
C      1.37449815    -1.23998084     3.30563138
N      1.37097895    -1.78846534     4.32269678
N      0.00212223    -0.68343934    -1.09233188
O     -0.02244650     0.11594441    -2.24227612
H      0.83323831     1.95657318    -0.43828010
H     -0.90484282     1.87473296    -0.64521020
H     -0.21714205     1.91674983     0.99650999
H     -0.80521345    -0.41553637     1.91875018
H     -0.13391138    -1.80750206     1.05661358
H      2.17872085    -0.92937065     1.40193173
H      1.54986782     0.51240173     2.19170745
H     -0.02936165    -0.54034781    -2.94723106
      17
Molecule       3984 -1602.24816515   CC(CCC=O)=NO
C      0.13595352     1.54753483    -0.01846831
C     -0.02699093     0.05109253    -0.02609419
C     -0.00361597    -0.71806076     1.26914109
C      1.38612346    -0.69652127     1.94720499
C      1.39788456    -1.53907975     3.20294524
O      1.68925942    -1.13867499     4.29979952
N     -0.18468925    -0.64664066    -1.08596603
O     -0.17157074     0.15349237    -2.23949948
H      1.09872203     1.83523583    -0.45524792
H     -0.63615510     2.01296743    -0.63749855
H      0.07967972     1.95087922     0.99465114
H     -0.74242767    -0.28935906     1.95879631
H     -0.29998929    -1.75067004     1.06272753
H      2.12105718    -1.12124834     1.24958883
H      1.70068019     0.31802216     2.20621839
H      1.09873416    -2.60183245     3.04179452
H     -0.33000355    -0.49274322    -2.93558321
      16
Molecule       3985 -1499.28703898   CC(CNC=O)=NO
C     -0.02088931     1.44085828     0.10438700
C      0.03631915    -0.05754791     0.01342837
C     -0.15055950    -0.85492401     1.27694900
N     -0.07158855    -2.27836183     1.04385278
C     -0.21311819    -3.17284931     2.04959335
O     -0.41392078    -2.87738706     3.21054946
N      0.23342159    -0.70907111    -1.06605091
O      0.39263621     0.13616263    -2.17043948
H      0.91639933     1.87895380    -0.25272520
H     -0.81443070     1.83036054    -0.54099071
H     -0.20082210     1.77027993     1.12966317
H      0.60411275    -0.54400661     2.01403872
H     -1.11852796    -0.59276499     1.72842119
H      0.09395208    -2.57507044     0.09414258
H     -0.12464406    -4.21859528     1.69383996
H      0.52944853    -0.48715454    -2.89175805
      16
Molecule       3986 -1477.38507599   CC(COC=N)=NO
C      0.96981491     0.68576663     0.22159989
C     -0.21557987    -0.20433489    -0.01340075
C     -0.94633079    -0.77421772     1.17630693
O     -0.07790928    -1.54495084     2.01572196
C      0.18212770    -2.80505963     1.60195712
N      1.00584181    -3.51529060     2.24051814
N     -0.69391776    -0.54562494    -1.14929641
O     -0.00334433     0.03757524    -2.21499476
H      1.67725316     0.61818771    -0.60571841
H      0.65029007     1.73226349     0.30078912
H      1.46308936     0.41120829     1.15673228
H     -1.31380786     0.02884267     1.82273682
H     -1.79890489    -1.36893912     0.83282568
H     -0.38737909    -3.09964985     0.71075118
H      1.06875627    -4.43817169     1.81555674
H     -0.45296486    -0.33667451    -2.98032156
      15
Molecule       3987 -1427.41461444   CC(COC=O)=NO
C      0.99558546     0.71109234     0.00434753
C     -0.23519725    -0.14765633     0.00893630
C     -0.69598462    -0.75879551     1.30630508
O      0.32756251    -1.59269454     1.88188065
C      0.32170705    -2.89647957     1.53108670
O      1.15308015    -3.66465113     1.90860846
N     -0.96940459    -0.42926562    -0.99963207
O     -0.52760935     0.18654798    -2.17086109
H      1.70220553     0.35745169     0.75889162
H      1.46881155     0.70640961    -0.97777773
H      0.73667437     1.74936107     0.24635751
H     -0.88421881     0.01303429     2.05857860
H     -1.61710045    -1.32464972     1.13883153
H     -0.53130974    -3.16258063     0.87836789
H     -1.14701629    -0.15045785    -2.82734019
      15
Molecule       3988 -1441.51977228   CC(=NO)C#CCO
C     -0.79346305     1.14375635     0.05733476
C      0.15001466    -0.03487895     0.06213235
N      0.91602692    -0.34273477     1.05131765
O      0.75009630     0.55907074     2.10473128
C      0.21412961    -0.87209568    -1.08683731
C      0.21209257    -1.53380762    -2.09517913
C      0.24678411    -2.36466505    -3.29044872
O     -0.66632309    -1.85511571    -4.25334063
H     -0.23468746     2.07126405     0.21635483
H     -1.33687987     1.20347720    -0.88524685
H     -1.50494216     1.05716663     0.88443065
H      1.36708120     0.21893408     2.76155637
H      1.27709654    -2.38107610    -3.68293902
H     -0.00164951    -3.40185596    -3.01048896
H     -0.61646358    -2.42674137    -5.02626210
      17
Molecule       3989 -1634.65902922   CCC#CC(C)=NO
C     -0.04217132     1.53940146     0.06352301
C      0.05678982     0.00516648    -0.01893225
C      0.72468803    -0.46041541    -1.22783859
C      1.28293889    -0.80646737    -2.24090332
C      1.92947122    -1.30010940    -3.40867582
C      2.07737357    -2.79126087    -3.59753275
N      2.35893705    -0.42592588    -4.25285143
O      2.96869693    -1.05009674    -5.34511113
H      0.95210226     1.99349778     0.05286348
H     -0.60372281     1.93820487    -0.78530930
H     -0.54953964     1.83770662     0.98561639
H      0.59191741    -0.37781370     0.86006026
H     -0.94899538    -0.43262707     0.02985836
H      1.59050158    -3.10265151    -4.52705567
H      3.13536488    -3.05498414    -3.69296168
H      1.64164985    -3.33464638    -2.75951043
H      3.23664861    -0.29774672    -5.88341487
      19
Molecule       3990 -1721.47810181   CC(CCCO)=NO
C     -0.03706498     1.51898898    -0.01329951
C      0.00805602     0.01393897    -0.03072651
C      0.05380505    -0.75281074     1.26518035
C      1.34929054    -0.51321243     2.05936079
C      1.36830091    -1.27223788     3.37974503
O      2.58948243    -0.97192020     4.03732453
N      0.01508587    -0.68688458    -1.10029574
O     -0.00857936     0.12128834    -2.25180104
H      0.92252338     1.93957246    -0.33450873
H     -0.78862618     1.88249560    -0.71912703
H     -0.26128478     1.89911001     0.98564536
H     -0.80699048    -0.45777195     1.88258946
H     -0.05624863    -1.81733016     1.03732335
H      2.21296975    -0.82327685     1.46060614
H      1.47989840     0.55374032     2.27397887
H      0.50099345    -0.97345605     3.99232252
H      1.27217944    -2.35351826     3.18795566
H      2.61648759    -1.46503936     4.86231138
H     -0.03054287    -0.53520653    -2.95556859
      21
Molecule       3991 -1911.01482688   CCCCC(C)=NO
C     -0.06783171     1.55201480    -0.03820417
C      0.00704515     0.02345801     0.00288416
C      0.72691842    -0.50941044     1.24620186
C      0.79088051    -2.04741950     1.28701302
C      1.52136327    -2.58031528     2.49149866
C      2.99892367    -2.33232560     2.64681090
N      0.81626090    -3.22628143     3.34074677
O      1.58827524    -3.65733225     4.43639679
H      0.93305977     1.99803028    -0.03487724
H     -0.58499782     1.90250529    -0.93686259
H     -0.60658485     1.94557352     0.83085277
H     -1.00696069    -0.39574413    -0.03435123
H      0.51904554    -0.34361730    -0.89676722
H      1.74220117    -0.09256998     1.28265479
H      0.21643783    -0.15181950     2.14979035
H     -0.22221495    -2.46063630     1.28720364
H      1.29240643    -2.40772915     0.37732445
H      3.18922497    -1.60959065     3.44821973
H      3.50860699    -3.25601072     2.93416280
H      3.43719000    -1.94712404     1.72369455
H      0.94054863    -4.14317151     4.95710163
      19
Molecule       3992 -1719.51650721   CCOCC(C)=NO
C     -0.97490106     0.97429449    -0.06489690
C      0.22351388     0.04816912     0.05064975
O      0.49965867    -0.49209756    -1.22667555
C      1.59325858    -1.38764026    -1.22543953
C      1.74590035    -1.97303842    -2.60397827
C      0.56505891    -2.64881561    -3.23971033
N      2.91072087    -1.85985229    -3.11702920
O      2.99969556    -2.48299651    -4.36980310
H     -0.76592029     1.78528932    -0.76812100
H     -1.85065947     0.42639160    -0.42426835
H     -1.21384838     1.41132822     0.90922079
H      1.10245988     0.59707825     0.42829325
H      0.01991578    -0.76427074     0.76931762
H      2.52839505    -0.88672718    -0.93835813
H      1.40955907    -2.20028178    -0.49789126
H     -0.35974017    -2.21968657    -2.85074001
H      0.59888051    -2.54462401    -4.32516015
H      0.57026501    -3.72225255    -3.01264082
H      3.90015287    -2.27006893    -4.63630839
      19
Molecule       3993 -1716.84708193   COCCC(C)=NO
C      0.02736811     1.36427711    -0.02388153
O      0.00307226    -0.04125565     0.03328364
C     -1.30015622    -0.57177393    -0.05145687
C     -1.19327248    -2.09772141    -0.00645669
C     -2.53887347    -2.77285785     0.01787502
C     -3.41752502    -2.66821246     1.23707101
N     -2.86525923    -3.41781391    -1.03732984
O     -4.14008961    -3.99722988    -0.91473938
H      1.07175991     1.67711592     0.05010526
H     -0.39099264     1.74333881    -0.96992788
H     -0.53890937     1.81806885     0.80546641
H     -1.92136407    -0.19649973     0.78046148
H     -1.79031186    -0.25771802    -0.98819893
H     -0.63220523    -2.44236051    -0.87802038
H     -0.62528291    -2.37089848     0.89180952
H     -4.33075080    -2.10725353     1.01026263
H     -3.73946946    -3.66438064     1.55525379
H     -2.89935069    -2.17663869     2.06274514
H     -4.23127725    -4.46007079    -1.75404840
      19
Molecule       3994 -1772.31703646   CC1(C)CCC1=NO
C     -0.16587120     1.51860471     0.19619450
C      0.00692890     0.00819492     0.01233275
C     -1.33373341    -0.72308954     0.12558515
C      0.86828095    -0.40097745    -1.24157121
C      1.96760043    -1.00261750    -0.31080860
C      1.11553634    -0.59634201     0.87119838
N      1.19582718    -0.67818786     2.13145643
O      2.39223363    -1.31368687     2.52354148
H      0.79177497     2.04292973     0.11780573
H     -0.83838844     1.92399829    -0.56846801
H     -0.59012075     1.74288555     1.17985359
H     -2.03160329    -0.36631860    -0.64058993
H     -1.21197047    -1.80322478    -0.00336230
H     -1.78601092    -0.55265139     1.10755814
H      0.38265689    -1.12803932    -1.89592200
H      1.20164063     0.44481106    -1.84666359
H      2.13059231    -2.08078424    -0.39846189
H      2.94586376    -0.51452319    -0.34905581
H      2.31873093    -1.30594035     3.48377864
      18
Molecule       3995 -1647.17407807   CC1(C)NCC1=NO
C     -0.24771204     1.54363252     0.18573739
C      0.02410219     0.04662107     0.06195788
C     -1.22935095    -0.72756552    -0.35779913
N      1.23942187    -0.25621349    -0.78083752
C      1.86739355    -1.06155992     0.30841559
C      0.76426623    -0.59571603     1.22763450
N      0.48947318    -0.63382804     2.45963243
O      1.47755038    -1.33619924     3.17736882
H      0.66796201     2.07835674     0.44780969
H     -0.61586183     1.94218883    -0.76582257
H     -0.99955521     1.73593561     0.95758120
H     -1.57373289    -0.38329465    -1.34003612
H     -1.03325826    -1.80288081    -0.41716238
H     -2.04095363    -0.57187483     0.35930199
H      1.01794247    -0.80495474    -1.60516875
H      1.87828674    -2.14927197     0.15669645
H      2.88142840    -0.74314180     0.57327577
H      1.15406381    -1.27352775     4.08246785
      17
Molecule       3996 -1584.64903458   CC1(C)OCC1=NO
C     -0.18111022     1.54809781     0.16552561
C      0.00260781     0.03840263     0.06877280
C     -1.26102117    -0.68501812    -0.38089222
O      1.14012487    -0.29951375    -0.79831999
C      1.87847427    -0.91987920     0.27772720
C      0.75042361    -0.60561750     1.22281182
N      0.45343475    -0.75966190     2.43926335
O      1.48290553    -1.42634560     3.12919509
H      0.74904672     2.03465455     0.46910547
H     -0.48076163     1.94907934    -0.80790528
H     -0.95663955     1.79159879     0.89803159
H     -1.57410204    -0.31163341    -1.36105002
H     -1.08638972    -1.76083655    -0.45968701
H     -2.07218027    -0.51532473     0.33362064
H      2.07124842    -1.98656680     0.10565135
H      2.83048001    -0.41659183     0.48981527
H      1.13102574    -1.47530988     4.02465945
      17
Molecule       3997 -1586.94571924   CC1(O)CCC1=NO
C     -0.15426876     1.54096544     0.16756680
C      0.00559597     0.02957409     0.01862745
O     -1.24214352    -0.63482557     0.10285343
C      0.81216377    -0.43908451    -1.23503340
C      2.00310744    -0.87674628    -0.32243759
C      1.12237972    -0.57679572     0.86982540
N      1.12817652    -0.78740723     2.11663221
O      2.30706917    -1.43497631     2.52737873
H      0.80241576     2.05991798     0.04965117
H     -0.85205384     1.91300945    -0.58890929
H     -0.54778755     1.78705672     1.15969813
H     -1.52853789    -0.59507197     1.02242744
H      0.31303181    -1.27714613    -1.72246590
H      1.02950538     0.33620228    -1.97164537
H      2.33283973    -1.91527943    -0.40628015
H      2.88750342    -0.23506057    -0.38390487
H      2.16278022    -1.54202576     3.47385908
      13
Molecule       3998 -1341.06805649   ON=C(CC#C)C#C
O     -0.10168158     1.46308876     0.01086482
N      0.07109905     0.08903980     0.00181807
C     -1.04314905    -0.54798638     0.00904997
C     -1.01085602    -2.06867545     0.00055196
C      0.31557139    -2.66805843    -0.01526619
C      1.38794607    -3.20753749    -0.02835647
C     -2.32982179     0.06226394     0.02464718
C     -3.44508380     0.51523643     0.03775888
H      0.80721185     1.78447058     0.00390660
H     -1.57093641    -2.42329473     0.87650999
H     -1.58749493    -2.41389365    -0.86839088
H      2.34316387    -3.67077874    -0.03994940
H     -4.41923573     0.93890638     0.04936179
      12
Molecule       3999 -1258.56813158   ON=C(CC#N)C#C
O     -0.05918267     1.41876900     0.01021008
N      0.07200600     0.04690799     0.00143913
C     -1.05733999    -0.56284410     0.00899416
C     -1.03956364    -2.08148343     0.00046258
C      0.29761549    -2.67011545    -0.01527669
N      1.32964684    -3.18714452    -0.02776082
C     -2.33456822     0.06176203     0.02473109
C     -3.44132435     0.53460510     0.03799814
H      0.85823107     1.71711521     0.00302291
H     -1.58084652    -2.45331644     0.87916992
H     -1.59720275    -2.44367137    -0.87202841
H     -4.40886615     0.97396767     0.04973693
      13
Molecule       4000 -1317.86024628   ON=C(CC=O)C#C
O     -0.28495916     1.71903244     0.05258889
N      0.10146492     0.48955018     0.55514542
C     -0.80145538    -0.41575250     0.40198935
C     -0.46232987    -1.80265802     0.89252597
C     -0.23047049    -2.77995451    -0.25493934
O     -0.68801451    -3.88950964    -0.30121218
C     -2.06652946    -0.20613999    -0.21564268
C     -3.14901496    -0.09026037    -0.72934403
H      0.47590259     2.27611354     0.25367485
H      0.47363732    -1.73436095     1.46018339
H     -1.24693225    -2.20602752     1.53786064
H      0.43044531    -2.38565249    -1.05927318
H     -4.10077715     0.02649484    -1.18711882
      13
Molecule       4001 -1349.14159331   CC#CC(=NO)C#C
C      0.01370663     1.42871534     0.00945380
C     -0.01076261    -0.02418694     0.00192594
C     -0.04226870    -1.22926482    -0.00421549
C     -0.02025965    -2.65376350    -0.01203756
N     -1.15960189    -3.27329851    -0.00444875
O     -0.99978862    -4.64515657    -0.01332290
C      1.24948265    -3.30855886    -0.02771154
C      2.33011564    -3.83689845    -0.04089889
H      1.04207399     1.80529615     0.00173488
H     -0.49965400     1.83693582    -0.86815534
H     -0.48291605     1.82748913     0.90092796
H     -1.91134106    -4.95939919    -0.00628030
H      3.28213044    -4.30786890    -0.05255752
      15
Molecule       4002 -1442.84883734   CC#CC(CO)=NO
C     -0.19005777     1.26602174    -0.43876275
C     -0.03361035    -0.15983166    -0.20749497
C      0.09676026    -1.34317445    -0.01646141
C      0.22496275    -2.73981984     0.20428332
C     -0.98025630    -3.64881423     0.06382024
O     -2.11233879    -2.88518862    -0.29073361
N      1.39012003    -3.18838119     0.52277688
O      1.34750028    -4.57736070     0.70469168
H      0.74873128     1.80209671    -0.26286260
H     -0.50249417     1.46657466    -1.46978073
H     -0.94975757     1.69258978     0.22577891
H     -0.73881614    -4.41637635    -0.68788093
H     -1.11472007    -4.18148961     1.01813149
H     -2.85709507    -3.48762977    -0.37207199
H      2.26053443    -4.77974680     0.93383555
      17
Molecule       4003 -1634.36849234   CCC(=NO)C#CC
C      0.07525721     1.61586129    -0.02797292
C     -0.04568718     0.08213925    -0.05403774
C      0.71062736    -0.52566656    -1.21734443
N      1.96870570    -0.80659083    -1.21094873
O      2.55743417    -0.48361273     0.01667777
C      0.00447046    -0.78729311    -2.42619586
C     -0.66127441    -0.97792604    -3.41442688
C     -1.43900728    -1.21990801    -4.61865037
H      1.12029146     1.91596483     0.08123680
H     -0.31457791     2.05652937    -0.95060728
H     -0.49120685     2.02970885     0.81166972
H      0.35377285    -0.33343411     0.87473352
H     -1.09662995    -0.20859132    -0.13349420
H      3.46759615    -0.76825851    -0.11738904
H     -1.04516940    -0.64735333    -5.46589296
H     -1.41652116    -2.27958356    -4.89683429
H     -2.48714568    -0.93356239    -4.48013036
      17
Molecule       4004 -1626.24600977   CCC(CC#C)=NO
C      0.43042894     0.38987218     1.41803161
C      0.00001394     0.00105340    -0.00918296
C     -1.38559924    -0.58962135    -0.04152026
C     -1.55866028    -2.09754063    -0.01780318
C     -0.93316277    -2.76154459    -1.15861299
C     -0.41002607    -3.29566874    -2.09947521
N     -2.47582514     0.07609896    -0.04874046
O     -2.24593542     1.46217710    -0.02903292
H      1.44089648     0.80905390     1.41084496
H     -0.25026723     1.13783435     1.83129392
H      0.43379017    -0.47719927     2.08670584
H      0.01479499     0.89109078    -0.64415922
H      0.70278695    -0.72306996    -0.43168244
H     -1.12146974    -2.49368189     0.91028223
H     -2.62987285    -2.31943089     0.01435410
H      0.04319515    -3.77441732    -2.93186058
H     -3.14098339     1.81428832    -0.07434987
      16
Molecule       4005 -1544.34661142   CCC(CC#N)=NO
C      0.10596826     0.80830465     1.01134911
C     -0.27796875     0.05187538    -0.27338001
C     -1.69532125    -0.45126705    -0.25935704
C     -2.13857171    -1.56148733     0.68564792
C     -1.04759346    -2.34932231     1.24894567
N     -0.18763352    -2.97799234     1.69663301
N     -2.52438409     0.10951292    -1.05284177
O     -3.81917762    -0.41412815    -0.92313093
H      1.13725814     1.16542577     0.94194504
H     -0.54595489     1.67397250     1.16235749
H      0.03982168     0.16663757     1.89473548
H     -0.17115636     0.70755290    -1.14109978
H      0.40340750    -0.79621212    -0.41036889
H     -2.72774823    -1.13172819     1.50577545
H     -2.82634521    -2.22303960     0.14893109
H     -4.30501961     0.06859137    -1.60027020
      17
Molecule       4006 -1601.77941557   CCC(CC=O)=NO
C      0.38222640     0.50701697     1.53895176
C      0.06484853     0.02208349     0.11161249
C     -1.29788713    -0.61819261     0.02245583
C     -1.40098844    -2.12570319     0.08643852
C     -0.93063214    -2.72778489    -1.23032721
O      0.10221574    -3.32706930    -1.37643748
N     -2.40540919     0.00837086    -0.11169353
O     -2.21817493     1.39721451    -0.17463870
H      1.37849598     0.95699976     1.57525234
H     -0.34686477     1.25550293     1.85784530
H      0.36137716    -0.32002509     2.25581463
H      0.10006349     0.87294188    -0.57445753
H      0.81903709    -0.70263544    -0.21136019
H     -0.77548060    -2.52468041     0.89086008
H     -2.44732857    -2.40234781     0.24797771
H     -1.62107526    -2.54172791    -2.08316442
H     -3.11995720     1.71823536    -0.28040380
      17
Molecule       4007 -1627.09063752   CCCC(=NO)C#C
C      0.01042227     1.57572255    -0.04263914
C     -0.00951493     0.04619879     0.02086591
C      0.68152650    -0.58690533    -1.18906082
C      0.70639150    -2.09995328    -1.20547183
N      0.16179323    -2.73241657    -0.22811436
O      0.25313833    -4.11170958    -0.36424454
C      1.33921438    -2.73458658    -2.31552014
C      1.88749686    -3.20435331    -3.27888030
H      1.03578090     1.96165753    -0.06760667
H     -0.50276192     1.94560170    -0.93748849
H     -0.48685104     2.01227791     0.82883472
H      0.47842009    -0.29917530     0.93839212
H     -1.04170437    -0.31506143     0.07844880
H      0.20197996    -0.24903576    -2.11832845
H      1.71968213    -0.23340287    -1.25957950
H     -0.19185479    -4.42659418     0.43051060
H      2.36664789    -3.64098245    -4.12025732
      15
Molecule       4008 -1429.18230861   COCC(=NO)C#C
C      0.01880096     1.38639479    -0.05389981
O     -0.01165248    -0.01960047     0.02427085
C      0.61284697    -0.62808207    -1.06675885
C      0.56489429    -2.13647931    -0.95500635
N     -0.00546864    -2.66667968     0.06490236
O      0.03083858    -4.05317690     0.02610079
C      1.17478866    -2.85882711    -2.02151053
C      1.70529193    -3.41050893    -2.95063954
H      1.05015808     1.77310654    -0.07098252
H     -0.50194363     1.75781730    -0.95078805
H     -0.48835254     1.76961679     0.83411974
H      0.13509637    -0.33591543    -2.01980948
H      1.67133876    -0.32022722    -1.14911515
H     -0.42657185    -4.29117675     0.84042950
H      2.16829962    -3.91754778    -3.76116944
      15
Molecule       4009 -1437.68380690   OCCC(=NO)C#C
O     -0.17298078     1.44704372     0.01136295
C      0.03842268     0.04157629     0.00181063
C     -1.34259550    -0.60159643     0.01158026
C     -1.33717876    -2.11103876     0.00337824
N     -0.20110794    -2.71324442    -0.01083570
O     -0.32558190    -4.09592516    -0.01712406
C     -2.59806985    -2.77735895     0.01192027
C     -3.69266482    -3.27805697     0.01976595
H      0.68683577     1.87701891     0.00611008
H      0.59537015    -0.27969397    -0.88957837
H      0.61228478    -0.28918239     0.87888242
H     -1.89547307    -0.25268008     0.89254335
H     -1.91222112    -0.24325255    -0.85481082
H      0.59334134    -4.38654504    -0.02757074
H     -4.64889311    -3.74042963     0.02649225
      19
Molecule       4011 -1721.09594854   CCC(CCO)=NO
C      1.15242127     0.51388971    -1.06945526
C      0.06426185     0.02321973    -0.09533185
C      0.65946467    -0.62964464     1.12931748
C      0.74495304    -2.13238049     1.20408744
C     -0.60961640    -2.79030737     1.52257025
O     -0.54927750    -4.20451288     1.46575470
N      1.12050769     0.00650526     2.13930458
O      0.99037077     1.40017146     1.98979503
H      1.78734729    -0.31215329    -1.40556206
H      0.69795203     0.96963988    -1.95417877
H      1.78747075     1.25856046    -0.58447853
H     -0.54910870     0.87333831     0.21630388
H     -0.58976236    -0.69150972    -0.60516097
H      1.10311413    -2.53531024     0.24857124
H      1.46863354    -2.40668021     1.97882257
H     -0.96359453    -2.43565414     2.50227640
H     -1.36047581    -2.49790375     0.78103089
H      0.04634634    -4.50159897     2.16113450
H      1.36250718     1.72509595     2.81601599
      19
Molecule       4012 -1715.22999002   CCC(COC)=NO
C      1.82459061    -0.30860840     0.59038614
C      0.41863807    -0.21724480    -0.03114396
C      0.43158090    -0.32233916    -1.53594833
C      0.06433096    -1.63581627    -2.18741478
O      0.91721110    -2.69638911    -1.78670349
C      2.17194180    -2.67917806    -2.43829959
N      0.73651779     0.62390319    -2.34122083
O      1.05226143     1.81305284    -1.66427110
H      2.28268403    -1.27628854     0.37000696
H      2.46923127     0.48259066     0.20053871
H      1.76728494    -0.19990429     1.67770376
H     -0.21084305    -1.01631199     0.37252446
H     -0.03425629     0.74071170     0.24354734
H     -0.94111879    -1.93309614    -1.86607946
H      0.06173920    -1.51208808    -3.27892442
H      2.05840226    -2.78497444    -3.52792355
H      2.73244535    -1.75526153    -2.24013740
H      2.74093000    -3.52998765    -2.05583520
H      1.22436720     2.42009455    -2.39176472
      21
Molecule       4013 -1910.14635378   CCCC(CC)=NO
C     -0.09140879     1.57073070     0.02117555
C     -0.10462933     0.04067907    -0.02472736
C      0.72446707    -0.52127972    -1.19519709
C      0.76115818    -2.02813721    -1.23268001
C      1.59354309    -2.78109289    -0.22238208
C      2.95268702    -3.21217103    -0.80590020
N      0.07450934    -2.58098187    -2.15966635
O      0.16256792    -3.98752269    -2.11562352
H      0.92733295     1.95501332     0.14492539
H     -0.49506880     1.99766564    -0.90346897
H     -0.69329363     1.94837929     0.85348226
H      0.27420629    -0.35663639     0.92509453
H     -1.13510606    -0.32146653    -0.12008499
H      0.31122311    -0.15974574    -2.14169077
H      1.75315200    -0.14054317    -1.12021834
H      1.75447476    -2.14947162     0.65703781
H      1.04415477    -3.66944137     0.10182649
H      3.54478239    -3.73975712    -0.05198034
H      2.80486156    -3.87903754    -1.65816082
H      3.53313794    -2.34754095    -1.14389443
H     -0.40669971    -4.24436386    -2.84802555
      19
Molecule       4014 -1721.43794120   CCCC(CO)=NO
C      0.11319820     1.58412313    -0.09331521
C     -0.02418646     0.06001516    -0.05889311
C      0.72136534    -0.62366054    -1.22107170
C      0.62645142    -2.12466728    -1.18150861
C      1.30494730    -2.90229263    -0.06399704
O      2.23894692    -3.84838518    -0.54726803
N     -0.03602024    -2.67924975    -2.12372783
O     -0.08337640    -4.08879474    -1.96590534
H      1.16262681     1.88949334    -0.01770189
H     -0.28476984     1.99569063    -1.02717723
H     -0.43006420     2.04928282     0.73480538
H      0.35231947    -0.31845882     0.89980197
H     -1.08318625    -0.22063015    -0.10578709
H      0.31845578    -0.27283238    -2.17607564
H      1.78202764    -0.33799764    -1.18631616
H      1.86271096    -2.21533383     0.57836190
H      0.52741117    -3.37638551     0.55666914
H      1.73971814    -4.42919289    -1.13487823
H     -0.56454699    -4.36544414    -2.75214276
      18
Molecule       4015 -1558.99079990   C[NH2+]CC(CO)=N[O-]
C     -0.55454583     1.06278552    -0.69546932
N     -0.13945401    -0.35132641    -0.56934594
H     -0.43407102    -0.75810949     0.32038453
H     -0.54590404    -0.97856936    -1.29833407
C      1.44496951    -0.70562004    -0.63997062
C      1.50311750    -2.12675424    -0.94874594
C      1.03857396    -2.56642578    -2.30227654
O     -0.42612895    -2.60791867    -2.29419969
N      1.22968836    -2.90585062     0.11049190
O      0.72003728    -4.04475746    -0.15008509
H     -0.07854948     1.64984548     0.09226350
H     -0.23153300     1.43568425    -1.66876839
H     -1.64007945     1.15198792    -0.61540338
H      1.82122684    -0.01997286    -1.40311020
H      1.81969707    -0.44948346     0.35242881
H      1.32195857    -1.87626733    -3.10314046
H      1.41422861    -3.56586730    -2.53744758
H     -0.57049009    -3.31573209    -1.63708400
      17
Molecule       4016 -1532.38063336   OCCC(CO)=NO
O      0.29495768     1.23720256    -0.11402943
C      0.11982488    -0.15997209     0.03270763
C     -1.36561440    -0.56870987    -0.01225536
C     -1.54054344    -2.06100262    -0.03712644
C     -1.19474619    -2.84320777    -1.29362934
O     -0.13686791    -3.76125779    -1.08855702
N     -1.94582280    -2.61266106     1.04282451
O     -2.04154525    -4.01836718     0.89734750
H     -0.08620826     1.66619967     0.65875449
H      0.66611099    -0.61969775    -0.79691588
H      0.57054414    -0.53443726     0.96363505
H     -1.88603846    -0.15998679     0.86007181
H     -1.81191887    -0.12601339    -0.91145230
H     -2.10760189    -3.34559022    -1.65064366
H     -0.86594767    -2.15821922    -2.07967933
H     -0.44007244    -4.35664463    -0.39207721
H     -2.34317174    -4.29489159     1.76858662
      12
Molecule       4018 -1187.46942621   NC(=[NH2+])C(=N[O-])C#N
N     -0.04410925     1.30416941    -0.12299270
C     -0.01734390    -0.04011341    -0.01060070
N      1.17657910    -0.65762381     0.07721052
H      1.19121139    -1.66620326     0.05780395
H      2.01763510    -0.17783070    -0.19644332
C     -1.22210305    -0.76741549     0.00598078
N     -2.37322949    -0.00474826     0.04654503
O     -3.44906217    -0.59658532     0.04968990
C     -1.19346012    -2.18534001    -0.00865683
N     -1.09597659    -3.34180104    -0.01808839
H      0.72967659     1.84718165     0.22384125
H     -0.97357417     1.70187232    -0.05518276
      13
Molecule       4019 -1240.20343946   NC(=[NH2+])C(C=O)=N[O-]
N      0.02133095     1.34149324    -0.15348543
C     -0.06473079    -0.00002081     0.00982251
N      1.10420127    -0.66473954     0.15603343
H      0.98652696    -1.67293864     0.12256953
H      1.93606136    -0.27628715    -0.26017327
C     -1.28568613    -0.70890648     0.01968146
C     -2.57130459    -0.03111991     0.12575477
O     -3.67138537    -0.52212047     0.01757020
N     -1.08116626    -2.09088534    -0.03374262
O     -2.05362344    -2.83160192    -0.00221857
H      0.84674412     1.81906020     0.17050990
H     -0.82317263     1.88575190    -0.19192002
H     -2.48591826     1.06419933     0.36188463
      17
Molecule       4020 -1626.82269097   CC(C#C)C(C)=NO
C      0.01332011     1.58612360     0.00766247
C     -0.05424751     0.04882040     0.01829060
C      0.70622767    -0.50930610     1.14118730
C      1.32592624    -0.95615618     2.06926251
C     -1.47244096    -0.51318314     0.02111452
C     -1.66687994    -2.00262671    -0.05663182
N     -2.42632935     0.33236673     0.06895695
O     -3.67910267    -0.30022778     0.04307078
H      1.05675018     1.90815411    -0.03078716
H     -0.51886136     1.98256858    -0.85932553
H     -0.44913527     1.99812292     0.90625723
H      0.41895235    -0.32009528    -0.90579096
H      1.87637604    -1.35067219     2.88716315
H     -2.28934158    -2.34782886     0.77410024
H     -2.19970976    -2.26568826    -0.97661901
H     -0.71245906    -2.52981148    -0.02699969
H     -4.28341971     0.44775485     0.09464762
      16
Molecule       4021 -1544.66099367   CC(C#N)C(C)=NO
C      0.01164336     1.59167758     0.02890252
C     -0.06214516     0.05533202     0.00599326
C      0.74043372    -0.52088315     1.09663954
N      1.37081485    -0.97319502     1.95324551
C     -1.47433354    -0.51853747     0.05485911
C     -1.66610300    -2.00756770    -0.02428018
N     -2.42365720     0.32922618     0.13734442
O     -3.67365961    -0.29571218     0.14307293
H      1.05291605     1.91509840    -0.03760604
H     -0.54767970     1.99930346    -0.81457269
H     -0.42476894     1.98636198     0.94758128
H      0.39626221    -0.30529116    -0.92711652
H     -2.24591769    -2.36000596     0.83386635
H     -2.24150820    -2.26592195    -0.91935435
H     -0.71164803    -2.53591646    -0.04527213
H     -4.27707478     0.45142520     0.21913525
      17
Molecule       4022 -1626.96137057   CC(C)C(=NO)C#C
C     -0.00378725     1.51960603    -0.07939328
C      0.01945688    -0.01428288     0.03669596
C      0.73201551    -0.47028365     1.32168348
C     -1.39320271    -0.57543435    -0.01829462
N     -1.86696912    -1.37786365    -0.90775534
O     -0.92766836    -1.71588232    -1.88008798
C     -2.31211126    -0.19309838     1.00694501
C     -3.03670640     0.16697272     1.89869463
H      1.01744509     1.91307060    -0.05954537
H     -0.47399903     1.84065410    -1.01361036
H     -0.55752678     1.96837022     0.75106706
H      0.55470813    -0.42137451    -0.82256774
H      0.20937166    -0.10589645     2.21149071
H      0.78408030    -1.56143622     1.38172665
H      1.75405975    -0.07901956     1.34321875
H     -1.43359727    -2.30499732    -2.45014484
H     -3.69246855     0.47207606     2.67643686
      15
Molecule       4023 -1439.80478891   CC(O)C(=NO)C#C
C      0.08507172     1.47077388    -0.18653175
C      0.01926658    -0.03711372     0.05389914
O      0.62052571    -0.28456715     1.31086124
C     -1.42360683    -0.54199587     0.00046654
N     -2.07731891    -0.78069343    -1.08345419
O     -1.31144900    -0.49505042    -2.21428571
C     -2.11128047    -0.79262177     1.22285955
C     -2.65309527    -1.00176605     2.27735070
H      1.12671855     1.79887176    -0.13649136
H     -0.32198096     1.71554580    -1.16926793
H     -0.48255161     2.00053654     0.58343558
H      0.56362395    -0.54953909    -0.75193049
H      0.51325771    -1.21639014     1.52771937
H     -1.90500623    -0.74454126    -2.93094163
H     -3.14368657    -1.18173728     3.20208482
      17
Molecule       4024 -1603.05639734   CC(C=O)C(C)=NO
C      0.05883694     1.50227150     0.25538907
C      0.17601845    -0.01305949     0.06945958
C     -1.21154520    -0.65185560     0.00024974
O     -1.52170123    -1.68483253     0.53307734
C      0.90728194    -0.43930989    -1.19412856
C      1.38337437    -1.86302771    -1.28785432
N      1.04916701     0.44747744    -2.10375078
O      1.73257698    -0.04555177    -3.22208671
H      1.04813725     1.96517877     0.25300967
H     -0.51498484     1.95528318    -0.55667699
H     -0.43412901     1.73279607     1.20469124
H      0.68581041    -0.47542253     0.92255851
H     -1.93254440    -0.08241525    -0.63026684
H      1.32865431    -2.22351634    -2.31645770
H      2.43133465    -1.93158034    -0.97180024
H      0.79162444    -2.50952768    -0.63582931
H      1.73986058     0.71874761    -3.80811147
      16
Molecule       4026 -1507.32167022   CCC(=NO)C(N)=O
C     -0.02248571     1.63664986     0.00742515
C     -0.03694042     0.09651309     0.04557765
C     -1.43486515    -0.45116449     0.01264106
N     -2.12417622    -0.71359170    -1.03331316
O     -1.44222688    -0.44077352    -2.21531692
C     -2.12723141    -0.69041995     1.33674327
N     -3.38024645    -1.20305964     1.25781608
O     -1.56497994    -0.42637335     2.38579609
H      1.00679213     2.00578268     0.03613438
H     -0.49491434     2.01039535    -0.90514749
H     -0.55451757     2.04645160     0.87024421
H      0.51724911    -0.30204216    -0.80783047
H      0.43230055    -0.24670817     0.96974264
H     -2.07544239    -0.70748956    -2.89122001
H     -3.80482260    -1.36222390     0.36031148
H     -3.89857902    -1.34188072     2.10784203
      16
Molecule       4027 -1505.40149125   CNC(=O)C(C)=NO
C     -0.08827826     1.42117416    -0.03255463
N     -0.03537200    -0.01894048     0.09597177
C      0.62506602    -0.64163765     1.10295285
O      1.23354900    -0.06385020     1.99086596
C      0.56816677    -2.15546066     1.07034653
C      1.27445734    -2.91491346     2.15018298
N     -0.09029024    -2.67846234     0.10611480
O     -0.08850780    -4.06824538     0.15665398
H      0.47758835     1.84725072     0.79663529
H      0.35721015     1.75412618    -0.97700905
H     -1.11998514     1.78829219     0.01353567
H     -0.49869664    -0.61193880    -0.57475092
H      0.56602821    -3.54922668     2.69264623
H      2.02511420    -3.58245810     1.71496622
H      1.74942847    -2.21418874     2.83506007
H     -0.61191515    -4.31043343    -0.61575497
      15
Molecule       4028 -1364.45721692   NC(=[NH2+])C(CO)=N[O-]
N     -0.32508134     1.20249034    -0.47035847
C     -0.17821166    -0.07989176    -0.08266247
N      1.08183236    -0.59030811    -0.00652640
H      1.06978937    -1.58753106     0.18339875
H      1.75537484    -0.27748315    -0.68960122
C     -1.29393194    -0.85202436     0.27232446
C     -2.66144976    -0.25490582     0.43202330
O     -3.06035395     0.57493738    -0.68275692
N     -1.02147332    -2.17905269     0.45611225
O     -1.95569220    -2.92292726     0.79712765
H      0.46725107     1.80321479    -0.61260959
H     -1.26276570     1.51803590    -0.68576997
H     -3.36130717    -1.08143936     0.59146401
H     -2.71882096     0.41499746     1.29710976
H     -3.11735859     0.00042206    -1.45442671
      19
Molecule       4029 -1722.00709229   CC(C)C(CO)=NO
C      0.00411767     1.62307161     0.26054479
C     -0.07385135     0.11290006    -0.00490285
C      0.89541391    -0.67062895     0.90566310
C     -1.47212223    -0.45171691     0.13826813
C     -2.47124512     0.16770597     1.09368873
O     -3.67985456    -0.53869118     1.18286321
N     -1.90659283    -1.48458534    -0.47308306
O     -0.96533031    -2.06683459    -1.33129955
H      1.02595488     1.97505883     0.08919322
H     -0.65844350     2.18769984    -0.40237420
H     -0.25700027     1.87142434     1.29455295
H      0.22830254    -0.07342884    -1.04054118
H      0.63023533    -0.55105662     1.96176837
H      0.87801408    -1.73577468     0.66407599
H      1.91810181    -0.30306617     0.77340725
H     -2.00018892     0.23671595     2.08882371
H     -2.66223508     1.20584002     0.77798769
H     -3.60229537    -1.27375512     0.55782248
H     -1.46314173    -2.79335516    -1.72087259
      21
Molecule       4030 -1909.74851278   CCC(=NO)C(C)C
C      0.11682884     1.51952428    -0.25727714
C     -0.00675227     0.02330284     0.08810044
C     -1.42221116    -0.50524877     0.00853477
N     -2.03657291    -0.73242662    -1.08933851
O     -1.24696524    -0.42407228    -2.21505039
C     -2.16689909    -0.82082193     1.29322808
C     -2.36697734     0.45053138     2.14320135
C     -3.49934614    -1.54330262     1.07114573
H      1.16197429     1.83838178    -0.19556118
H     -0.24102091     1.70630274    -1.27134658
H     -0.46451622     2.14020351     0.43084758
H      0.60744969    -0.55023016    -0.61418137
H      0.38866629    -0.15983196     1.09270981
H     -1.83013138    -0.67203070    -2.93962549
H     -1.50581902    -1.48908369     1.86677720
H     -3.02018054     1.16126107     1.62579124
H     -2.83532557     0.19580110     3.09916087
H     -1.42162827     0.95545725     2.36097243
H     -3.36410431    -2.46329628     0.49781114
H     -3.95226251    -1.79585967     2.03535028
H     -4.20028760    -0.91320140     0.51658379
      19
Molecule       4031 -1723.57837600   CCC(=NO)C(C)O
C      0.06316664     1.53217466    -0.08962311
C     -0.01915087     0.00051909     0.05457812
C     -1.44347166    -0.49172967     0.01094920
N     -2.14400618    -0.63954044    -1.04734530
O     -1.41688825    -0.33167065    -2.21010814
C     -2.15031972    -0.85781129     1.29887291
C     -1.68479620    -2.21723305     1.83538948
O     -1.87529761     0.18952651     2.22833339
H      1.10588875     1.86255942    -0.05404643
H     -0.36618823     1.85008161    -1.04246243
H     -0.48259932     2.02001384     0.72144121
H      0.54169405    -0.47396988    -0.75634390
H      0.43304242    -0.29683918     1.00419323
H     -2.06822483    -0.49051405    -2.90108433
H     -3.22506899    -0.91273527     1.07889398
H     -2.19709763    -2.44937629     2.77693512
H     -1.91933755    -3.01171577     1.12127405
H     -0.60721649    -2.22011046     2.02478099
H     -2.21628161    -0.08064182     3.08657635
      17
Molecule       4032 -1537.61594486   CC(=NO)C(O)CO
C     -1.37606142     0.92215696     0.31871217
C     -0.13459063     0.16564227    -0.06599623
N      0.85359382    -0.07043415     0.70937045
O      0.65090007     0.44447906     1.99394274
C     -0.02522725    -0.36059998    -1.47971904
O     -0.10630447     0.72199468    -2.42422249
C      1.21095709    -1.20794306    -1.78581868
O      1.18244980    -1.62745937    -3.13519092
H     -1.12753485     1.77909368     0.94898496
H     -1.90385273     1.26186260    -0.57375909
H     -2.04697332     0.28078811     0.90239245
H      1.47058158     0.20790976     2.44134319
H     -0.91561908    -0.96327938    -1.70077871
H      0.60354325     1.33983432    -2.20877046
H      2.11893402    -0.62867897    -1.55457709
H      1.22824592    -2.10258697    -1.15797041
H      0.91132014    -0.85168382    -3.64248447
      19
Molecule       4033 -1721.87657032   CC(CO)C(C)=NO
C     -0.82730144     0.93037189     0.06329485
C      0.14228266    -0.25262105    -0.12744125
C      1.15362829     0.02603139    -1.25181281
O      0.51451156     0.19856318    -2.51068601
C      0.80181080    -0.61926784     1.18449151
C     -0.02594056    -1.23789812     2.28134744
N      2.05162973    -0.37703372     1.29893589
O      2.53993592    -0.74847408     2.56372369
H     -0.28000061     1.83640608     0.34707950
H     -1.37455321     1.12598143    -0.86378126
H     -1.56791671     0.72887990     0.84238084
H     -0.45455654    -1.12005560    -0.44454517
H      1.77882150     0.89058495    -0.99408635
H      1.82324543    -0.83082810    -1.36197045
H      0.16593652     1.09329692    -2.54923211
H     -0.04979482    -0.58802463     3.16236001
H     -1.04972467    -1.42603852     1.95267091
H      0.42548213    -2.18066873     2.60554742
H      3.47445159    -0.52833990     2.49119535
      21
Molecule       4034 -1910.01708683   CCC(C)C(C)=NO
C     -0.08510589     1.46348794     0.15750455
C      0.11316783    -0.05147352     0.04568113
C      0.78759787    -0.51292702    -1.27149295
C      2.22878766    -0.00621827    -1.39524242
C      0.67206394    -2.01983960    -1.39951073
C     -0.68393874    -2.63780415    -1.62699740
N      1.74455116    -2.70720365    -1.30100488
O      1.48962723    -4.08698208    -1.41117371
H      0.86651724     2.00253439     0.16879933
H     -0.67593508     1.84781086    -0.68187438
H     -0.61654355     1.71712118     1.08012062
H      0.71800456    -0.41314617     0.88701691
H     -0.86332631    -0.54102486     0.14014646
H      0.19807129    -0.08818380    -2.09925911
H      2.68884877    -0.35956996    -2.32121146
H      2.25620903     1.08664414    -1.39515974
H      2.84395005    -0.36890690    -0.56723218
H     -0.65048729    -3.30179594    -2.49608641
H     -0.97703782    -3.26005571    -0.77479700
H     -1.45018629    -1.87667602    -1.78676240
H      2.37492759    -4.45907870    -1.34353487
      19
Molecule       4035 -1723.89526828   CCC(O)C(C)=NO
C     -0.16235731     1.52085184    -0.02950737
C     -0.13863350    -0.00720583    -0.12362181
C      0.79709245    -0.52054797    -1.22976579
O      2.13785202    -0.06682087    -1.04726348
C      0.75020866    -2.02995857    -1.36999108
C      1.33300724    -2.91772683    -0.30432909
N      0.20207786    -2.46633391    -2.43808834
O      0.19151699    -3.87073272    -2.47952880
H      0.84299437     1.91725660     0.13491370
H     -0.54361196     1.96285985    -0.95622222
H     -0.80411741     1.85498901     0.79098559
H      0.17175653    -0.43724773     0.83988001
H     -1.14576531    -0.39309252    -0.32016084
H      0.47934236    -0.10097351    -2.18889410
H      2.40742257    -0.28004764    -0.14722239
H      1.72216500    -2.34615015     0.54122011
H      0.57796335    -3.61889815     0.06421834
H      2.14501155    -3.52329968    -0.71885179
H     -0.22868579    -4.04433344    -3.32843368
      19
Molecule       4036 -1717.90004281   COC(C)C(C)=NO
C     -0.09711637     1.43114281    -0.11608872
O     -0.21149027     0.02915344    -0.18959319
C      0.62861107    -0.58438298    -1.16329840
C      2.07745387    -0.70710740    -0.66945272
C      0.02536785    -1.94007189    -1.45976461
C     -0.28776160    -2.87663649    -0.32683725
N     -0.16249125    -2.19263682    -2.69751782
O     -0.67333635    -3.48575598    -2.89593012
H      0.89337371     1.75985705     0.23100863
H     -0.29601718     1.90541334    -1.08958935
H     -0.84544821     1.77564001     0.60210867
H      0.60827772    -0.00389486    -2.09620674
H      2.12468064    -1.30317383     0.24666454
H      2.69502283    -1.18818727    -1.43358756
H      2.50671408     0.27679421    -0.45967781
H     -0.34019161    -2.32985678     0.61511785
H     -1.23702927    -3.38439014    -0.51180635
H      0.47856563    -3.65634219    -0.24460204
H     -0.80005034    -3.50694592    -3.85020903
      19
Molecule       4037 -1770.25002027   CC(=NO)C1(C)CC1
C      0.28671306     1.44908046     0.01031868
C      0.02274894    -0.03497770     0.03561163
N     -0.17141955    -0.70613756     1.10698253
O     -0.11168574     0.10149721     2.25704128
C      0.00174863    -0.78513702    -1.26128322
C     -0.93596096    -0.21611252    -2.31471493
C      1.32683843    -1.36415709    -1.73204262
C      0.22615426    -2.27328461    -1.24338726
H      0.81007756     1.73621274    -0.90424449
H     -0.65201492     2.01360230     0.05654610
H      0.87892705     1.74262819     0.87909448
H     -0.24027695    -0.54452217     2.95911426
H     -0.70286550     0.82738392    -2.55186170
H     -0.86053582    -0.78979263    -3.24334133
H     -1.97774202    -0.25923615    -1.97785089
H      1.54338432    -1.33042927    -2.79504580
H      2.19286823    -1.23467812    -1.09203577
H      0.34882320    -2.74999973    -0.27988192
H     -0.31011365    -2.86404521    -1.97840049
      18
Molecule       4038 -1646.14998262   CC(=NO)C1(C)CN1
C     -0.26476781     1.44380053     0.00899228
C     -0.01220209    -0.04164054     0.04249933
N      0.14767947    -0.72057227     1.11532164
O      0.05345959     0.07685343     2.26643535
C      0.04380582    -0.79328739    -1.25456352
C      1.00504300    -0.24252425    -2.29024060
C     -0.28903046    -2.23675232    -1.25567078
N     -1.25159819    -1.26378844    -1.81495379
H      0.67832805     1.99997828     0.06627461
H     -0.77078676     1.73261340    -0.91485190
H     -0.86713696     1.74527083     0.86775104
H      0.17004504    -0.57129870     2.96903238
H      2.03978126    -0.31892708    -1.93925140
H      0.90718861    -0.80672945    -3.22056917
H      0.79840441     0.80867055    -2.51502159
H      0.17733090    -2.88436003    -1.99296909
H     -0.51329919    -2.70565264    -0.30457720
H     -1.99090710    -1.10874306    -1.13171022
      17
Molecule       4039 -1583.17626986   CC(=NO)C1(C)CO1
C     -0.48584967     1.35803152     0.01074090
C     -0.03321226    -0.07547220     0.06100913
N      0.28717518    -0.71286036     1.12083410
O      0.18921872     0.08976603     2.26627479
C      0.05956880    -0.84175495    -1.22771291
C      1.11170395    -0.36414233    -2.20550763
C     -0.44856390    -2.21546234    -1.28235348
O     -1.22497105    -1.13142084    -1.81028969
H      0.37184420     2.04080884     0.02575823
H     -1.06149415     1.54473136    -0.89827918
H     -1.09686784     1.59071897     0.88494711
H      0.41733553    -0.52996268     2.96723464
H      2.11356101    -0.48329414    -1.78051292
H      1.04938450    -0.93601745    -3.13456521
H      0.97005919     0.69435199    -2.44728466
H     -0.04798043    -2.90303421    -2.02622070
H     -0.83758995    -2.67529418    -0.37781849
      17
Molecule       4040 -1584.33465234   CC(=NO)C1(O)CC1
C     -0.97122506     1.12872943     0.10615460
C      0.01104957    -0.00917731     0.03031840
N      0.69282679    -0.44071282     1.02272329
O      0.38681744     0.25699816     2.20224552
C      0.18946369    -0.71183358    -1.27959473
O      0.23304681     0.14953604    -2.39101483
C      0.94026346    -2.01238129    -1.37091192
C     -0.56370143    -1.99310820    -1.53401299
H     -0.51027070     1.99902218     0.58221110
H     -1.32351048     1.39776176    -0.88913466
H     -1.82489707     0.84814152     0.73286868
H      0.97864158    -0.15606547     2.83978272
H      1.08526974     0.60014690    -2.37686520
H      1.53129947    -2.15461314    -2.26845114
H      1.36032521    -2.42037026    -0.46087408
H     -1.17284373    -2.39213223    -0.73125349
H     -0.96675811    -2.11566576    -2.53293630
      13
Molecule       4041 -1361.32217962   ON=C1CC(=O)C=C1
O     -0.11993934     1.33672310     0.00853643
N      0.01906995    -0.05290222     0.00404978
C     -1.11404274    -0.64828888     0.01132239
C     -1.23614244    -2.15280866     0.00855850
C     -2.75700618    -2.38396754     0.01965277
O     -3.31601328    -3.45450660     0.02124686
C     -3.39579038    -1.04297047     0.02789044
C     -2.46119706    -0.07373296     0.02311290
H      0.79585731     1.63533390     0.00221139
H     -0.78791444    -2.61312472    -0.87697168
H     -0.77444923    -2.61742866     0.88487858
H     -4.47040208    -0.91330819     0.03647019
H     -2.63374898     0.99344981     0.02708582
      14
Molecule       4043 -1364.34238269   ON=C1COC(=N)C1
O     -0.18323875     1.32157284    -0.04999642
N      0.01364237    -0.06831974     0.01421204
C     -1.10164722    -0.67468863     0.01753938
C     -2.47749062    -0.05618474    -0.03702615
O     -3.39529903    -1.15190433    -0.00550221
C     -2.75729893    -2.36294275     0.06038166
N     -3.34520863    -3.47671325     0.09945684
C     -1.25387837    -2.16751349     0.07899420
H      0.71856436     1.66011345    -0.04570606
H     -2.66159198     0.60584330     0.81665214
H     -2.62727868     0.52615265    -0.95324417
H     -4.35838420    -3.35002412     0.07522427
H     -0.79120902    -2.67614737    -0.77155811
H     -0.82219723    -2.60113008     0.98546803
      15
Molecule       4044 -1488.40225973   ON=C1CCC(=O)C1
O     -0.15762780     1.33652961     0.21649898
N      0.00078342    -0.05936969     0.24281546
C     -1.09938597    -0.65145330     0.00594940
C     -1.18825885    -2.16471056    -0.02191721
C     -2.64509250    -2.45702805     0.38175775
C     -3.43827763    -1.20920029    -0.02836911
O     -4.62873581    -1.15217463    -0.18438067
C     -2.45871725    -0.04133879    -0.20815888
H      0.72452815     1.64690035     0.44740805
H     -1.00558146    -2.52148588    -1.04399672
H     -0.43907243    -2.62769257     0.62212264
H     -3.07702605    -3.35691153    -0.05968420
H     -2.73704928    -2.55182654     1.47181625
H     -2.66704538     0.76820073     0.49902903
H     -2.57432516     0.39413866    -1.20824141
      14
Molecule       4046 -1382.14670886   ON=C1CNC(=O)C1
O     -0.18388502     1.33824418     0.00792178
N      0.01029241    -0.05347871     0.00260781
C     -1.10300456    -0.66455379     0.00852148
C     -2.48084155    -0.02860343     0.01989850
N     -3.35304035    -1.18513854     0.02321743
C     -2.74380793    -2.41179011     0.01677887
O     -3.30421525    -3.48362065     0.01882907
C     -1.22894829    -2.16414130     0.00512850
H      0.71942159     1.67295716     0.00275642
H     -2.60890958     0.60773051     0.90545925
H     -2.62149917     0.61206980    -0.86061431
H     -4.35841465    -1.12236888     0.03202292
H     -0.78467505    -2.62907870    -0.88001525
H     -0.77013404    -2.63447045     0.87990504
      13
Molecule       4047 -1313.87932621   ON=C1COC(=O)C1
O     -0.19526541     1.33738585     0.00776028
N      0.02400678    -0.04907981     0.00232772
C     -1.08154517    -0.67307864     0.00827508
C     -2.46867105    -0.07365282     0.01977256
O     -3.37204994    -1.18305807     0.02382517
C     -2.72751876    -2.38520201     0.01595707
O     -3.31646090    -3.42340162     0.01786956
C     -1.21569863    -2.16477381     0.00505301
H      0.70076406     1.69120527     0.00262820
H     -2.64148424     0.54242815     0.90862061
H     -2.65443127     0.54648425    -0.86363912
H     -0.78251370    -2.64046045    -0.87980979
H     -0.76891577    -2.64558657     0.88031237
      17
Molecule       4048 -1664.40737062   CC1=CC(CC1)=NO
C     -0.03034884     1.48339989     0.04964127
C      0.00234438    -0.00716948    -0.03592750
C     -0.01321479    -0.75680677    -1.15102860
C      0.03056550    -2.17767716    -0.82668621
C      0.08069761    -2.32379836     0.68705926
C      0.06002387    -0.86474477     1.21074621
N      0.03116277    -3.19992047    -1.59521648
O     -0.01958879    -2.81950098    -2.95331724
H      0.85757348     1.86523006     0.57001068
H     -0.07542819     1.94714753    -0.93866141
H     -0.89725019     1.82346177     0.63077877
H     -0.05282110    -0.38652558    -2.16586399
H     -0.77185700    -2.90384697     1.05052025
H      0.98250184    -2.85909995     0.99636495
H      0.94737480    -0.62363756     1.81010883
H     -0.80192524    -0.66673096     1.86084776
H     -0.01311501    -3.67269342    -3.39862014
      16
Molecule       4049 -1544.56561223   CC1=CC(CN1)=NO
C     -0.02357205     1.48760328     0.07186116
C     -0.01325116     0.00146443    -0.06269796
C      0.02887948    -0.74479596    -1.19381937
C      0.03674733    -2.14314374    -0.81581942
C      0.09827897    -2.18779935     0.70595617
N     -0.11005242    -0.78042543     1.08324220
N     -0.01297752    -3.22277781    -1.50365224
O     -0.06990334    -2.92596099    -2.88613385
H      0.82982034     1.83590913     0.66772712
H      0.02699794     1.96719830    -0.90685347
H     -0.93198018     1.82517275     0.58342476
H     -0.00147544    -0.37659677    -2.20553843
H     -0.67016309    -2.83679438     1.13538787
H      1.07674004    -2.54908412     1.04818053
H      0.37183187    -0.45032656     1.90729762
H     -0.11395526    -3.80521198    -3.27423272
      16
Molecule       4050 -1549.09058301   NC1=CC(CC1)=NO
N      0.04692312     1.34878012     0.12679044
C     -0.04050101    -0.01648169     0.03482015
C     -1.15469948    -0.78539784     0.02471872
C     -0.79580860    -2.18717335    -0.00627961
C      0.72297268    -2.30677279    -0.01990113
C      1.22562906    -0.84221466     0.00880331
N     -1.53014175    -3.23648239    -0.02684752
O     -2.90572121    -2.88522148    -0.00824613
H      0.89125661     1.77907318    -0.21659622
H     -0.78760428     1.87978588    -0.06964786
H     -2.17585168    -0.43346972     0.03878319
H      1.07631869    -2.87535258     0.84432018
H      1.06378615    -2.83949558    -0.91158780
H      1.83585216    -0.59194904    -0.86891272
H      1.84510235    -0.62602277     0.88744682
H     -3.32669923    -3.74996908    -0.02364223
      17
Molecule       4051 -1660.76154060   CC1=CCC(C1)=NO
C     -0.01095963     1.46358964     0.05868799
C     -0.00058960    -0.03083640     0.00398053
C     -0.04158376    -0.80238745    -1.08577199
C     -0.01505990    -2.27688688    -0.77469511
C      0.05154489    -2.28447778     0.74041418
C      0.06203126    -0.86222146     1.26983442
N      0.09479415    -3.28963688     1.51669197
O      0.07349671    -4.49317428     0.78459926
H      0.88864444     1.84886225     0.55569205
H     -0.06134110     1.90206336    -0.94151525
H     -0.86682053     1.83373868     0.63762787
H     -0.08947862    -0.42477451    -2.10172708
H     -0.90069375    -2.81922119    -1.13296869
H      0.84506194    -2.80402423    -1.20959662
H      0.96370754    -0.65247280     1.86106269
H     -0.78845604    -0.66795695     1.93730502
H      0.11030204    -5.15492382     1.48326079
      17
Molecule       4052 -1659.62198341   CC1CC(C=C1)=NO
C     -0.17008691     1.53636519     0.01385411
C      0.06303969     0.01908908    -0.01244769
C      0.90038589    -0.47042777    -1.22995833
C      1.99595661    -1.33430228    -0.62687292
C      1.91103594    -1.22851789     0.82939074
C      0.85134843    -0.48621561     1.17481650
N      2.80172425    -2.00606171    -1.35751799
O      3.72931392    -2.72298614    -0.57497002
H      0.78270905     2.07658528     0.02052111
H     -0.73673736     1.85943548    -0.86537255
H     -0.73335297     1.83589884     0.90399444
H     -0.92176793    -0.46977710    -0.01568853
H      0.30582057    -1.02514612    -1.95973375
H      1.34140884     0.38115441    -1.75969413
H      2.61259069    -1.70924695     1.49575216
H      0.55586201    -0.25810375     2.19408479
H      4.25356913    -3.16950206    -1.24732529
      16
Molecule       4053 -1536.20906863   CN1CC(C=C1)=NO
C     -0.06558941     1.34591337    -0.13151280
N      0.01770417    -0.04486341     0.25019706
C     -1.16502931    -0.90468795     0.11201644
C     -0.57014016    -2.30340507     0.00424803
C      0.86483196    -2.13747858    -0.12965995
C      1.13022414    -0.81555926    -0.00337992
N     -1.31833875    -3.34217503     0.05744202
O     -0.54186047    -4.51710802    -0.06522641
H      0.89733574     1.83143171     0.04965857
H     -0.32876074     1.48419483    -1.19338014
H     -0.82070713     1.85695437     0.47435736
H     -1.84584847    -0.79360087     0.96139923
H     -1.71856988    -0.64092353    -0.80173424
H      1.57837776    -2.93641100    -0.23465299
H      2.09636193    -0.32655683    -0.04760146
H     -1.21217789    -5.20424564     0.00104958
      15
Molecule       4054 -1472.35056752   ON=C1CC(O)C=C1
O     -0.11299207     1.34481965    -0.02144049
N      0.01863436    -0.05464220     0.01431065
C     -1.12086720    -0.63350716     0.03816031
C     -1.25213344    -2.14582823     0.05366624
C     -2.78414255    -2.41048097    -0.02677856
O     -3.29338657    -3.24501782     1.00662048
C     -3.38896830    -1.02421280    -0.01192912
C     -2.46566815    -0.05492683     0.03685811
H      0.80545619     1.63264950    -0.03956972
H     -0.70116666    -2.60461778    -0.77082303
H     -0.85765097    -2.57474755     0.98016182
H     -3.04439070    -2.94236353    -0.94877628
H     -3.17730589    -2.77592685     1.84099018
H     -4.46363432    -0.88002409    -0.02246686
H     -2.64314243     1.01092672     0.06009425
      17
Molecule       4055 -1599.65215847   CC1CC(CO1)=NO
C      0.64788562     1.28612327     0.15770436
C     -0.13729943     0.01034014    -0.14700706
C      0.40856224    -0.76914817    -1.36135516
C      1.40745421    -1.68486536    -0.70240036
C      1.06972119    -1.75715058     0.76901040
O     -0.06729525    -0.92326255     0.94055105
N      2.36949736    -2.24102059    -1.31719781
O      3.12888615    -3.03181437    -0.43101514
H      1.72244473     1.08571757     0.23077932
H      0.49694966     2.02876211    -0.63279858
H      0.31317699     1.71547936     1.10574310
H     -1.19743201     0.25305110    -0.26639858
H     -0.39201891    -1.35876573    -1.82298425
H      0.85581876    -0.13928168    -2.13243667
H      0.82087107    -2.77520011     1.08887948
H      1.92725939    -1.42475434     1.37311703
H      3.81984910    -3.37725012    -1.00583356
      19
Molecule       4056 -1790.39119169   CC1CCC(C1)=NO
C     -0.25653961     1.46618135     0.02271053
C      0.11125576    -0.01448834     0.05403065
C      0.85985362    -0.51799592    -1.19976032
C      1.48474374    -1.86047994    -0.77120816
C      1.65028669    -1.72712401     0.72948748
C      1.06132680    -0.41748472     1.20261161
N      2.15924001    -2.56653006     1.53809951
O      2.62845315    -3.70653426     0.85182824
H      0.64021696     2.08949596    -0.07516088
H     -0.91409730     1.69377520    -0.82303687
H     -0.77528371     1.77019233     0.93800775
H     -0.80967163    -0.60582889     0.15687180
H      0.20866296    -0.60745523    -2.07372967
H      1.65039943     0.19831741    -1.45805738
H      0.82144859    -2.70861290    -0.98202510
H      2.43433418    -2.09023974    -1.26287084
H      1.85876246     0.33456870     1.29525945
H      0.58003340    -0.50025068     2.17977315
H      2.97053247    -4.24675499     1.57163350
      17
Molecule       4057 -1603.00996164   ON=C1CCC(O)C1
O     -0.17952443     1.32052314     0.28711147
N      0.00466276    -0.07319759     0.18680480
C     -1.09326943    -0.65807508    -0.07807676
C     -2.46858190    -0.03505808    -0.22895502
C     -3.39312884    -1.22723804    -0.54163780
C     -2.67422813    -2.44332418     0.06042754
O     -3.17335462    -3.62970693    -0.52583666
C     -1.18476438    -2.15691925    -0.22979282
H      0.70969840     1.62645964     0.49399200
H     -2.73697250     0.46687239     0.70853220
H     -2.47544541     0.74212886    -0.99841884
H     -4.40791601    -1.10657764    -0.15650514
H     -3.46693997    -1.38891522    -1.62294221
H     -2.83195575    -2.45461327     1.15147606
H     -2.75657125    -4.38027934    -0.09146302
H     -0.98621997    -2.44947204    -1.27009522
H     -0.48092308    -2.69318127     0.41120557
      16
Molecule       4058 -1506.60128935   CC12CC(=NO)C1N2
C      0.02994600     1.52060834     0.03237387
C     -0.04696388     0.02572471     0.07753148
C     -1.34309002    -0.82222198    -0.00215125
C     -0.67512184    -1.77590832     0.98745551
N     -1.03091237    -2.78105169     1.67171071
O     -2.33747039    -3.18286846     1.33178476
C      0.57922203    -0.97244259     1.03855725
N      1.09857981    -0.77116946    -0.32724134
H      1.04225006     1.85555560     0.27149528
H     -0.21981400     1.89167843    -0.96864885
H     -0.67005728     1.97305792     0.74208594
H     -2.22413977    -0.34796723     0.44164462
H     -1.61113966    -1.20742550    -0.99118474
H     -2.47987450    -3.92798467     1.92520578
H      1.25543542    -0.84411500     1.87437132
H      0.85924619    -1.54128167    -0.94973611
      15
Molecule       4059 -1440.92928587   CC12CC(=NO)C1O2
C      0.07202754     1.52183020     0.01369317
C     -0.07663595     0.04085504     0.12148501
C     -1.37316124    -0.80694208     0.01124313
C     -0.69685745    -1.78274030     0.97821760
N     -1.03100402    -2.80177414     1.64919702
O     -2.33608403    -3.21205599     1.33032752
C      0.54843702    -0.95651602     1.03047888
O      0.98066257    -0.79992694    -0.34281540
H      1.08418441     1.82420286     0.29437942
H     -0.11039732     1.85423001    -1.01447630
H     -0.64415880     2.03309462     0.66445353
H     -2.26028349    -0.34612016     0.45599591
H     -1.60860575    -1.17543697    -0.98943959
H     -2.45572439    -3.97506602     1.90620286
H      1.29770893    -0.86590097     1.80653392
      17
Molecule       4060 -1630.06691493   CC12CC1C(C2)=NO
C      0.03371134     1.51546916     0.04428074
C      0.04466529     0.01607259    -0.00019487
C     -0.85873406    -0.85348001     0.81261920
C      0.64240034    -0.99440479     1.01817189
C      1.22100960    -1.74794957    -0.12083330
C      0.62003537    -0.81774228    -1.16964523
N      2.05928166    -2.69836690    -0.12974423
O      2.40410222    -3.04362440    -1.45578788
H      1.01049019     1.93061394    -0.22790407
H     -0.70666292     1.92445041    -0.65404257
H     -0.22090336     1.87981837     1.04469947
H     -1.37078464    -0.35862620     1.63288169
H     -1.42630644    -1.66132178     0.35735476
H      1.10526256    -0.82971311     1.98305380
H     -0.09880512    -1.24289228    -1.87690216
H      1.40672415    -0.30527003    -1.73210181
H      3.04669525    -3.74696571    -1.31709123
      15
Molecule       4061 -1441.20036996   ON=C1CC2(O)CC12
O     -0.16833562     1.31480980    -0.06890310
N      0.02320551    -0.08116668     0.00299338
C     -1.08864138    -0.68741255    -0.02508743
C     -2.55872894    -0.27395948    -0.01491726
C     -2.89239594    -1.77841674     0.09797567
O     -3.84925912    -2.29099951     0.94811247
C     -2.32772924    -2.53987323    -1.05574350
C     -1.39481365    -2.13687215     0.08947744
H      0.73513065     1.64338564    -0.01368725
H     -2.80139156     0.27143535     0.90165680
H     -2.94608011     0.27546630    -0.87832464
H     -4.66663382    -2.41124719     0.45214430
H     -2.56719287    -3.59898631    -1.05272980
H     -2.21950158    -2.09672622    -2.04231338
H     -0.84231239    -2.87689994     0.65290867
      15
Molecule       4062 -1487.20057910   ON=C1CC(C1)C#C
O     -0.16045657     1.32915423     0.14237875
N      0.01211055    -0.06698565     0.09609773
C     -1.09828320    -0.65392002    -0.05690443
C     -2.53524531    -0.22606505    -0.26474264
C     -2.84588359    -1.70945044    -0.69118247
C     -1.40425416    -2.12750155    -0.20769797
C     -3.97686048    -2.36546318    -0.07119501
C     -4.90918107    -2.90529811     0.46341360
H      0.74500515     1.64181107     0.24296367
H     -3.03648388     0.06460961     0.66289935
H     -2.70792438     0.54833757    -1.01519087
H     -2.91726694    -1.78419548    -1.77993476
H     -0.79687440    -2.69203380    -0.91823883
H     -1.42705674    -2.66298119     0.74569941
H     -5.73522168    -3.38348275     0.92857897
      14
Molecule       4063 -1404.62786309   ON=C1CC(C1)C#N
O     -0.18645679     1.31349435     0.20089232
N     -0.01200240    -0.07743772     0.14194375
C     -1.11428795    -0.66369933    -0.05930723
C     -2.54526672    -0.23190118    -0.30436798
C     -2.84563529    -1.71493801    -0.73276205
C     -1.41212524    -2.13706997    -0.23472210
C     -3.97890888    -2.36763163    -0.10263779
N     -4.87562202    -2.88342857     0.41392199
H      0.71283522     1.62785600     0.34489289
H     -3.07008506     0.07259140     0.60533521
H     -2.69858429     0.53115711    -1.06999467
H     -2.93524363    -1.80760635    -1.81715437
H     -0.80090336    -2.68606416    -0.95350744
H     -1.43840707    -2.69259486     0.70676042
      15
Molecule       4064 -1461.91759508   ON=C1CC(C1)C=O
O     -0.12639815     1.31198077     0.20304390
N      0.01183822    -0.08598520     0.16068814
C     -1.10195736    -0.64469397    -0.05568198
C     -2.51522320    -0.18495262    -0.34294114
C     -2.84381507    -1.65805789    -0.78075640
C     -1.43848434    -2.10858076    -0.23416971
C     -4.02956353    -2.28283072    -0.10106697
O     -4.94669151    -2.82611801    -0.65920992
H      0.77990444     1.60197773     0.35299759
H     -3.05431885     0.13548072     0.55644960
H     -2.63178510     0.58779884    -1.10549827
H     -2.94035661    -1.77295110    -1.86062812
H     -0.81599534    -2.68384402    -0.92232936
H     -1.50512994    -2.65472287     0.71423010
H     -3.99978461    -2.20337102     1.01358056
      14
Molecule       4065 -1351.31340359   ON=C1CN(C1)C=O
O     -0.15604558     1.33524010     0.27305854
N      0.01965550    -0.05302033     0.19243347
C     -1.06698791    -0.62986445    -0.08606479
C     -2.50545309    -0.20820568    -0.34845417
N     -2.79443371    -1.64626017    -0.49600241
C     -1.40847549    -2.09641367    -0.28036952
C     -3.81986597    -2.32036317    -1.06590769
O     -3.79806368    -3.50520690    -1.32462977
H      0.73090194     1.64462464     0.48805500
H     -3.00919789     0.28164020     0.49258499
H     -2.65278738     0.39073716    -1.25512190
H     -0.96224828    -2.58186962    -1.15549711
H     -1.27539511    -2.74254395     0.59359713
H     -4.69320692    -1.66359756    -1.25615503
      19
Molecule       4066 -1770.49474896   CCC1CC(C1)=NO
C      0.13868786     1.42035738     0.28470530
C     -0.02367694    -0.06954222    -0.03152918
C      0.62430361    -0.47897069    -1.34788941
C      2.19316590    -0.47910269    -1.41497014
C      2.10752390    -1.88647715    -1.96498771
C      0.61941228    -2.00161841    -1.71023951
N      2.99662604    -2.60070153    -2.51423857
O      2.46039343    -3.83723757    -2.92969690
H      1.19575668     1.70034717     0.35020680
H     -0.31967217     2.04122755    -0.49307451
H     -0.33233312     1.67858768     1.23804216
H      0.40805914    -0.66934710     0.78160098
H     -1.09101080    -0.32517656    -0.06436429
H      0.20638103     0.11417836    -2.16784614
H      2.67181635     0.26563280    -2.05558317
H      2.66159213    -0.43402876    -0.42452568
H      0.37870171    -2.65242237    -0.86161180
H      0.01467462    -2.31841359    -2.56385392
H      3.22409137    -4.26006126    -3.33631418
      18
Molecule       4067 -1640.67370748   CCN1CC(C1)=NO
C     -0.02203238     1.49283378    -0.10958851
C      0.08677970    -0.02938644    -0.06628885
N      0.74465044    -0.48574430     1.14385312
C      2.20980308    -0.24942338     1.27123176
C      2.33936650    -1.68207567     1.73189162
C      0.90865376    -1.95155162     1.32448471
N      3.29203942    -2.30747442     2.27522126
O      2.92845562    -3.64082832     2.54296629
H      0.96829294     1.96076177    -0.10898927
H     -0.54096379     1.81690365    -1.01666439
H     -0.57098704     1.86330221     0.76075699
H     -0.91631175    -0.47258411    -0.08367886
H      0.60856221    -0.39161960    -0.97592163
H      2.71695847    -0.06661241     0.30890098
H      2.49398864     0.53889015     1.97557387
H      0.25003864    -2.40465785     2.07283221
H      0.84017049    -2.53602373     0.39209606
H      3.72253624    -3.98679921     2.96417574
      17
Molecule       4068 -1578.20451233   COC1CC(C1)=NO
C     -0.55263167     1.59853206    -0.10249237
O     -0.17139024     0.35697531     0.44861773
C     -1.04286093    -0.68617708     0.11950821
C     -0.94902223    -1.28986960    -1.32943761
C     -0.82218775    -2.64242679    -0.66312774
C     -0.60925919    -2.05086376     0.71492694
N     -0.98225791    -3.80276401    -1.14257289
O     -0.84139187    -4.78332392    -0.14031922
H      0.17563870     2.34012442     0.23349781
H     -0.55469260     1.57770230    -1.20262634
H     -1.55473058     1.90223625     0.23838488
H     -2.07987939    -0.42592692     0.37829679
H     -1.78940741    -1.14355439    -2.01144430
H     -0.02178491    -0.97670983    -1.82242258
H      0.44533458    -2.03179210     1.00902314
H     -1.20018211    -2.46997090     1.53153221
H     -1.00236865    -5.59656989    -0.63049451
      17
Molecule       4069 -1581.37155262   OCC1CC(C1)=NO
O      0.10559095     1.22201370    -0.43405598
C      0.01126454    -0.13975729    -0.04581660
C     -1.45400028    -0.46188897     0.16281595
C     -2.33930686    -0.46655438    -1.12922220
C     -2.69318631    -1.90474232    -0.81321811
C     -1.78799973    -1.97061377     0.40114624
N     -3.50151764    -2.69394656    -1.38400318
O     -3.52918442    -3.94202964    -0.72846407
H      1.02884364     1.42419839    -0.61119346
H      0.42602441    -0.80609393    -0.82140437
H      0.56988002    -0.33383460     0.88475110
H     -1.85775929     0.19090473     0.94024205
H     -3.17814749     0.23381318    -1.13941296
H     -1.77012984    -0.33003693    -2.05424165
H     -0.93972177    -2.65468509     0.28430038
H     -2.29196529    -2.21753741     1.33939628
H     -4.17627399    -4.42831182    -1.25024141
      19
Molecule       4070 -1768.20308438   CC(CC1CC1)=NO
C     -0.10264251     1.46199681     0.14473395
C      0.05825015    -0.02216937    -0.04290465
C      0.11278590    -0.92245647     1.16857068
C      1.32641266    -0.67208789     2.05002213
C      1.28918766     0.34571911     3.16431004
C      1.32346951    -1.12776315     3.48644992
N      0.16788391    -0.61353663    -1.17186512
O      0.13985177     0.27920796    -2.25807482
H     -0.46199626     1.93448411    -0.76904341
H     -0.79737345     1.67068521     0.96392836
H      0.85576418     1.92116406     0.41282523
H     -0.79682478    -0.77658153     1.76850700
H      0.11173042    -1.95960427     0.81908617
H      2.27370168    -0.76675421     1.52547790
H      2.17741109     0.93748036     3.35625131
H      0.35876772     0.87679743     3.33659972
H      0.41596591    -1.58294201     3.87019814
H      2.23573071    -1.54642028     3.89649336
H      0.18136806    -0.32252155    -3.00823873
      17
Molecule       4071 -1579.62895883   CC(CC1CO1)=NO
C      0.08272509     1.52684169    -0.09738275
C     -0.01603630     0.02962034     0.02353715
C     -0.09288890    -0.61210183     1.38735793
C      1.11486986    -0.31585328     2.25420245
C      1.64070352    -1.29791812     3.20949733
O      2.30560510    -1.04931273     1.96990959
N     -0.04518697    -0.77300486    -0.97053118
O      0.03808379    -0.09187789    -2.19580872
H      1.11346764     1.82940751    -0.31576899
H     -0.53420644     1.88204373    -0.92590550
H     -0.22797852     2.02195171     0.82596063
H     -0.98657156    -0.24124383     1.91060924
H     -0.19655033    -1.69239182     1.26060496
H      1.29138316     0.73928453     2.47137394
H      2.16729081    -0.96172681     4.10176062
H      1.15985879    -2.27184919     3.29409327
H     -0.01843009    -0.81412460    -2.82998662
      18
Molecule       4072 -1639.67031984   CC(CN1CC1)=NO
C     -1.04759707     0.66158081    -0.17612898
C      0.27916007    -0.02978873    -0.03878099
C      0.62635963    -0.69891377     1.26764303
N     -0.35547084    -1.73445555     1.59294525
C     -0.07404359    -3.06473471     1.06075677
C      0.09638173    -2.77370716     2.51135743
N      1.17465364    -0.10480996    -0.94816261
O      0.79261805     0.56744974    -2.12033861
H     -0.93770933     1.73743863     0.00790921
H     -1.43990806     0.54698896    -1.18842641
H     -1.75624392     0.25476054     0.54710831
H      1.65493220    -1.08643105     1.20120504
H      0.59650642     0.04375187     2.07687178
H     -0.93548071    -3.62409992     0.70778925
H      0.82865130    -3.19146614     0.46609395
H      1.11589694    -2.71204594     2.88878943
H     -0.63694105    -3.11642006     3.23586122
H      1.53867475     0.39289513    -2.70345493
      17
Molecule       4073 -1627.91706749   ON=C1CC2(CC2)C1
O     -0.19171901     1.32961369     0.42041389
N     -0.00503695    -0.06221540     0.30281826
C     -1.06373826    -0.62497849    -0.10100434
C     -2.46170143    -0.17175164    -0.48281495
C     -2.77714665    -1.65537135    -0.76996255
C     -4.05214124    -2.38030998    -0.46373321
C     -3.60172744    -2.19868318    -1.89681634
C     -1.34647061    -2.09087720    -0.37551055
H      0.67211853     1.62353750     0.72895347
H     -3.02426210     0.28941472     0.33590250
H     -2.49605549     0.50251171    -1.34515712
H     -3.98454374    -3.37263525    -0.02881851
H     -4.90035021    -1.79858671    -0.11658927
H     -4.14545694    -1.49416454    -2.51841315
H     -3.22999152    -3.06835404    -2.42965140
H     -0.74899372    -2.52895725    -1.18181663
H     -1.27822977    -2.74217066     0.50209184
      16
Molecule       4074 -1503.99461502   ON=C1CC2(CN2)C1
O     -0.23143121     1.31220598     0.46350062
N     -0.03375525    -0.07660986     0.33837549
C     -1.06923575    -0.63794356    -0.12299972
C     -2.45801074    -0.17953967    -0.53669443
C     -2.79755910    -1.67312496    -0.72819814
C     -4.06215666    -2.35466066    -0.38663055
N     -3.59656642    -2.26887457    -1.78884760
C     -1.34838664    -2.10134960    -0.41167338
H      0.61247372     1.60479049     0.82395511
H     -3.01918217     0.36572560     0.22819472
H     -2.46378506     0.41363613    -1.45875870
H     -4.04710431    -3.35571222     0.03669697
H     -4.90602469    -1.74316807    -0.07566731
H     -4.11680037    -1.54915614    -2.28580387
H     -0.81487769    -2.49977645    -1.28057962
H     -1.21576685    -2.78721723     0.42986902
      15
Molecule       4075 -1441.46204141   ON=C1CC2(CO2)C1
O     -0.23958022     1.30352788     0.44975392
N     -0.04814244    -0.08579391     0.33072515
C     -1.08294077    -0.64409979    -0.13568374
C     -2.47316343    -0.18974457    -0.55024742
C     -2.82274352    -1.68480186    -0.67519989
C     -4.06619317    -2.38091987    -0.35129925
O     -3.61760636    -2.22425836    -1.70805785
C     -1.36403336    -2.11169207    -0.40683819
H      0.60291403     1.59392566     0.81617705
H     -3.02433561     0.39820345     0.18876524
H     -2.49458778     0.34159505    -1.50778638
H     -4.03298795    -3.39853923     0.03588996
H     -4.95450753    -1.80935353    -0.08542674
H     -0.86771339    -2.49944370    -1.30291441
H     -1.19195308    -2.80442964     0.42128288
      17
Molecule       4076 -1658.99635647   ON=C1CCC=CC1
O     -0.05775310     1.38037389    -0.11910458
N      0.06898884    -0.02086968    -0.06510694
C     -1.06163381    -0.60166274     0.05857493
C     -1.06361750    -2.10572383     0.09338270
C     -1.86143936    -2.63549499     1.29894762
C     -3.17980489    -1.91994966     1.44155812
C     -3.41733424    -0.71858267     0.91749036
C     -2.39354735     0.09753979     0.17050655
H      0.86181132     1.66084804    -0.16836118
H     -1.54770373    -2.47078941    -0.82339901
H     -0.03467386    -2.47219030     0.09290588
H     -2.02729328    -3.71307460     1.18444328
H     -1.27191078    -2.52044311     2.21983924
H     -3.96123853    -2.42431365     2.00437443
H     -4.39197680    -0.25426073     1.04645812
H     -2.24687388     1.06783964     0.65776600
H     -2.76258639     0.34402863    -0.83731455
      14
Molecule       4077 -1355.49136163   ON=C1COC=NC1
O     -0.04232988     1.37622420     0.03093115
N      0.06957541    -0.02080702    -0.03200459
C     -1.06515231    -0.60106440    -0.05643055
C     -2.40205169     0.08819038    -0.07119432
O     -3.32741854    -0.55479663    -0.96402270
C     -3.12296612    -1.86052298    -1.25677576
N     -2.18644286    -2.63627524    -0.91594790
C     -1.10840230    -2.10467013    -0.08683637
H      0.87738673     1.65633967    -0.02476115
H     -2.84160201     0.08693143     0.93567398
H     -2.30769932     1.12089801    -0.40474406
H     -3.93302818    -2.21655894    -1.89062926
H     -0.15076480    -2.49395902    -0.44327024
H     -1.23986430    -2.49501217     0.93351681
      17
Molecule       4078 -1662.50601693   ON=C1CCCC=C1
O     -0.06914550     1.37092145     0.03623556
N      0.04514171    -0.02847662     0.00018556
C     -1.09853134    -0.61393797    -0.02086191
C     -1.08958917    -2.12456623    -0.03918488
C     -2.22101357    -2.65717380    -0.93049509
C     -3.58264480    -2.12014526    -0.46542682
C     -3.53842323    -0.64427274    -0.17594005
C     -2.40207205     0.04533349    -0.00031098
H      0.85315062     1.64412141     0.06779581
H     -0.10975877    -2.47930020    -0.36748698
H     -1.23926050    -2.49113242     0.98656630
H     -2.04392790    -2.33721586    -1.96442129
H     -2.22216816    -3.75179808    -0.92979110
H     -4.35388884    -2.32547173    -1.21802272
H     -3.91234338    -2.65334502     0.43998399
H     -4.49144258    -0.12364893    -0.11538705
H     -2.41774508     1.11386113     0.17308209
      16
Molecule       4079 -1544.45768060   ON=C1CCNC=C1
O     -0.05969007     1.37837537     0.04170200
N      0.06391723    -0.02613439     0.00105312
C     -1.08700477    -0.60095629    -0.02859894
C     -1.08378569    -2.11514292    -0.01987971
C     -2.24181229    -2.65613197    -0.86477326
N     -3.49499637    -2.07169062    -0.39653477
C     -3.50646759    -0.71700543    -0.16336036
C     -2.38954059     0.03167493    -0.00907195
H      0.86102048     1.65517470     0.07805396
H     -0.12676517    -2.49245277    -0.38603737
H     -1.20911937    -2.46675509     1.01258940
H     -2.06804961    -2.40505824    -1.92386914
H     -2.30574051    -3.74485415    -0.78164593
H     -4.33627015    -2.45723810    -0.79520047
H     -4.49492029    -0.27400981    -0.08898339
H     -2.46424574     1.09306935     0.17348469
      15
Molecule       4080 -1467.97619901   ON=C1COCC=C1
O     -0.05076213     1.35828060    -0.00974350
N      0.04360561    -0.03938863    -0.03326059
C     -1.10699962    -0.60490584    -0.03758884
C     -1.13097883    -2.11631932    -0.01830028
O     -2.16780769    -2.61046560    -0.85023100
C     -3.44925776    -2.17757475    -0.44346058
C     -3.51674791    -0.70434471    -0.15480595
C     -2.41426502     0.04080860    -0.00878028
H      0.87477764     1.62300255     0.00358292
H     -0.19065799    -2.52111137    -0.39548133
H     -1.27121591    -2.47016672     1.01803175
H     -4.13218594    -2.43589695    -1.26103584
H     -3.79176642    -2.74277714     0.44515524
H     -4.50748332    -0.26500581    -0.07506422
H     -2.45800440     1.10999385     0.15413000
      19
Molecule       4081 -1791.96749548   ON=C1CCCCC1
O     -0.03128016     1.37389477     0.02398401
N      0.06143338    -0.03162871     0.02245562
C     -1.08103040    -0.60308909     0.00153149
C     -2.42964274     0.07228216     0.01061666
C     -3.32178980    -0.50941195     1.12756968
C     -3.38915692    -2.04148173     1.06749556
C     -1.98644265    -2.66232350     1.12129875
C     -1.08885999    -2.11075073    -0.00388220
H      0.89576982     1.63059815     0.05648418
H     -2.31549412     1.15084215     0.11703969
H     -2.91133820    -0.11215364    -0.96060261
H     -2.91716038    -0.20318184     2.10090369
H     -4.32571149    -0.07717141     1.05536853
H     -4.00442779    -2.42377844     1.88965556
H     -3.88704384    -2.34832829     0.13675100
H     -1.52489206    -2.43581963     2.09129727
H     -2.04434016    -3.75363758     1.04613497
H     -1.48572698    -2.45630620    -0.97009782
H     -0.06373038    -2.47980821     0.07954798
      17
Molecule       4082 -1598.10472012   ON=C1CCCOC1
O     -0.06256859     1.38167092     0.05625749
N      0.06351985    -0.01763363    -0.00501695
C     -1.06558043    -0.61155370    -0.02332158
C     -1.06811282    -2.11854820    -0.04050810
C     -2.09553176    -2.64438509    -1.05893304
C     -3.42974174    -1.92339818    -0.86652735
O     -3.27894614    -0.52133020    -1.01026380
C     -2.42545664     0.05277442    -0.03165410
H      0.85545698     1.66673505     0.00370117
H     -0.05868279    -2.48632355    -0.23941260
H     -1.35374438    -2.47482626     0.96076996
H     -1.73896647    -2.45788671    -2.07820867
H     -2.22922583    -3.72586537    -0.94588902
H     -4.15974289    -2.22734149    -1.62211518
H     -3.85024479    -2.16227276     0.12678010
H     -2.87768079    -0.04013280     0.97252969
H     -2.33700703     1.11166389    -0.27042832
      17
Molecule       4083 -1600.37944195   ON=C1CCOCC1
O     -0.04605209     1.36888047     0.01681523
N      0.05558810    -0.03430423     0.01287316
C     -1.08480482    -0.60874657    -0.00705102
C     -2.43836655     0.05222138     0.01653230
C     -3.31169378    -0.61430592     1.09710681
O     -3.35439734    -2.02156518     0.95281958
C     -2.07284431    -2.60789393     1.09203247
C     -1.11000230    -2.11394324    -0.00198088
H      0.87916860     1.63342538     0.04229081
H     -2.34941677     1.12411987     0.19657218
H     -2.92162250    -0.09167976    -0.95847244
H     -2.92719938    -0.34709954     2.09556902
H     -4.34510336    -0.26437029     1.02657675
H     -1.65470407    -2.37740208     2.08620083
H     -2.21729458    -3.68961279     1.02490032
H     -1.48076904    -2.47500413    -0.97046744
H     -0.10220079    -2.50937980     0.14879070
      15
Molecule       4084 -1408.41676527   ON=C1COCOC1
O     -0.04825619     1.36758141    -0.04630489
N      0.06160347    -0.02857485     0.02523229
C     -1.07433943    -0.60178876     0.07698407
C     -2.42946654     0.06630848     0.11806344
O     -3.29728378    -0.61694607     1.01591219
C     -3.31579079    -1.99995530     0.78792678
O     -2.06584181    -2.59636996     1.00825893
C     -1.10061219    -2.11090349     0.08372038
H      0.87294889     1.64628340    -0.01158800
H     -2.34518240     1.09528922     0.46559422
H     -2.86234969     0.07755835    -0.89771182
H     -4.00936486    -2.43164712     1.51139387
H     -3.65667364    -2.20994902    -0.24546909
H     -1.34717283    -2.47429480    -0.93017891
H     -0.12718996    -2.51257503     0.36820586
      13
Molecule       4085 -1300.33014176   ON=C1C=CNC1=N
O     -0.10045510     1.31671875     0.00915935
N      0.02965587    -0.06803525    -0.00070348
C     -1.12317150    -0.63697493     0.00888773
C     -2.47159200    -0.09162187     0.02636022
C     -3.31739801    -1.14359488     0.01886140
N     -2.63168982    -2.35051323    -0.01410983
C     -1.24740614    -2.13455983    -0.00089972
N     -0.29788993    -2.98179751     0.00304484
H      0.81764142     1.60955513     0.00004374
H     -2.72911133     0.95270747     0.03596103
H     -4.39836637    -1.14605278     0.02723290
H     -3.05704170    -3.25826979     0.04490406
H     -0.65375520    -3.93962000    -0.00621278
      13
Molecule       4086 -1356.15212910   ON=C1C=CCC1=O
O     -0.07253459     1.33548942     0.00712412
N      0.03388868    -0.04766099     0.00213911
C     -1.11936169    -0.61042876     0.00914237
C     -2.46854912    -0.05530068     0.02102224
C     -3.37948203    -1.04266671     0.02480156
C     -2.75503417    -2.41170419     0.01590787
C     -1.24415654    -2.11513258     0.00567501
O     -0.35667858    -2.92635512    -0.00396018
H      0.84974958     1.61789648     0.00104841
H     -2.67331700     1.00548792     0.02576814
H     -4.45249417    -0.89053519     0.03323470
H     -3.01665244    -3.01443015     0.89413781
H     -3.02970814    -3.00907347    -0.86198932
      13
Molecule       4087 -1354.19555458   ON=C1CC=CC1=O
O     -0.05208856     1.32090630     0.00856650
N      0.01273321    -0.05682576     0.00406595
C     -1.12841170    -0.63102405     0.01131341
C     -1.22801107    -2.14074462     0.00774568
C     -2.71727235    -2.37281238     0.01860001
C     -3.42522047    -1.23615639     0.02740073
C     -2.53001679    -0.05284862     0.02390780
O     -2.85282168     1.11299431     0.02981904
H      0.87964736     1.57023856     0.00201586
H     -0.75258785    -2.58544975    -0.87528284
H     -0.73903765    -2.59048326     0.88077338
H     -3.13696234    -3.37262872     0.01894324
H     -4.50287884    -1.13739215     0.03604984
      12
Molecule       4089 -1250.32955976   ON=C1C=CNC1=O
O     -0.08273008     1.32206511     0.00757882
N      0.01808945    -0.05764082     0.00221147
C     -1.14020631    -0.61297620     0.00916785
C     -2.49187237    -0.08333567     0.02120382
C     -3.32269138    -1.14821983     0.02399342
N     -2.62202372    -2.35016489     0.01464494
C     -1.24386168    -2.12703348     0.00489877
O     -0.38622053    -2.97419392    -0.00443320
H      0.84032154     1.60160168     0.00149091
H     -2.76794785     0.95671754     0.02676160
H     -4.40339297    -1.16200404     0.03217299
H     -3.02423060    -3.27149181     0.01466100
      14
Molecule       4090 -1359.65112190   ON=C1CCOC1=N
O     -0.01679576     1.31930856     0.16164368
N      0.02322519    -0.05842736     0.11448338
C     -1.12097530    -0.61494196     0.01321508
C     -1.25604491    -2.11637841    -0.05022367
C     -2.70869366    -2.30886886     0.40476715
O     -3.38545385    -1.08205835     0.07503428
C     -2.49498967    -0.04476564    -0.03869085
N     -2.82823259     1.16585688    -0.18692771
H      0.91581014     1.54719207     0.25362287
H     -1.12797136    -2.46403402    -1.08205806
H     -0.52961750    -2.63630949     0.57554890
H     -3.22871199    -3.12210967    -0.10478309
H     -2.77658496    -2.46907611     1.48753313
H     -3.84791502     1.24572551    -0.18611689
      15
Molecule       4091 -1483.17071329   ON=C1CCCC1=O
O     -0.03901191     1.31868128     0.12733846
N      0.02613409    -0.05839494     0.06474901
C     -1.11514341    -0.63439779     0.00749205
C     -1.22364531    -2.13994258    -0.05675088
C     -2.63804171    -2.42723038     0.49863259
C     -3.47903759    -1.22703464     0.03165061
C     -2.50741168    -0.04249147     0.02609890
O     -2.80718752     1.12455125     0.03517022
H      0.89212536     1.56459148     0.17917529
H     -1.15921164    -2.47093456    -1.10219529
H     -0.42273012    -2.63970508     0.49119657
H     -3.03333788    -3.38695243     0.15915657
H     -2.60565104    -2.45321404     1.59321626
H     -3.82655014    -1.37098714    -1.00075341
H     -4.35809462    -1.00788777     0.64104610
      14
Molecule       4093 -1376.06551459   ON=C1CCNC1=O
O     -0.04096057     1.31287337    -0.18363926
N      0.01346191    -0.06853891    -0.12690500
C     -1.11642300    -0.62829123     0.06070011
C     -1.23933433    -2.12998757     0.15447193
C     -2.73933848    -2.38836170    -0.12040767
N     -3.34962172    -1.10490826     0.18489098
C     -2.49780911    -0.02417455     0.19020354
O     -2.82479291     1.13652582     0.28485272
H      0.88156708     1.54488273    -0.34023753
H     -0.58143525    -2.65171141    -0.54185433
H     -0.98357102    -2.46175015     1.16713136
H     -2.90719087    -2.67633480    -1.16732114
H     -3.14531755    -3.18201127     0.51378137
H     -4.34348614    -0.94491750     0.13386929
      13
Molecule       4094 -1308.31708228   ON=C1CCOC1=O
O     -0.06269144     1.31043133    -0.20452228
N      0.01843774    -0.06366892    -0.14148157
C     -1.09926593    -0.64415169     0.06251026
C     -1.22711522    -2.13849184     0.16094028
C     -2.72906892    -2.33530668    -0.11220872
O     -3.36605836    -1.08418016     0.20360586
C     -2.47327397    -0.05161979     0.22880110
O     -2.80899403     1.08527751     0.38003550
H      0.85270768     1.56383945    -0.37236705
H     -0.58760341    -2.67197150    -0.54379114
H     -0.97231116    -2.47680492     1.17185855
H     -2.92515395    -2.56592149    -1.16498466
H     -3.18867424    -3.10671289     0.50788179
      14
Molecule       4095 -1354.33172413   ON=C1CNCC1=O
O     -0.05707809     1.28538330    -0.23442258
N      0.01721359    -0.07719726    -0.02129529
C     -1.12055378    -0.64473602     0.10684167
C     -1.24928053    -2.14148951     0.30483479
N     -2.61841519    -2.47839980    -0.13768189
C     -3.43941453    -1.30537027     0.19440446
C     -2.51971403    -0.07733179     0.08312073
O     -2.85871499     1.07515064    -0.00000783
H      0.87206612     1.53200572    -0.31387511
H     -0.49980176    -2.71025668    -0.24784845
H     -1.14462650    -2.40054839     1.36759193
H     -2.60763731    -2.58408774    -1.14771135
H     -4.31305302    -1.21045307    -0.45349084
H     -3.80233538    -1.37944403     1.22979483
      13
Molecule       4097 -1288.04036881   ON=C1COCC1=O
O     -0.04994126     1.33168094    -0.09291713
N      0.02844757    -0.04160446    -0.02989735
C     -1.10842592    -0.62099037     0.03059572
C     -1.23629969    -2.12317810     0.09894795
O     -2.57327363    -2.39780598    -0.31771944
C     -3.40077346    -1.31188564     0.06100324
C     -2.50720816    -0.06827627     0.05598662
O     -2.86772179     1.07931240     0.08687205
H      0.87786480     1.59147779    -0.14385534
H     -0.55008681    -2.64581615    -0.57090181
H     -1.06442966    -2.48709450     1.12561034
H     -4.22633740    -1.21880179    -0.64928347
H     -3.82514399    -1.44569282     1.07106312
      17
Molecule       4099 -1661.72037507   CC1=CCCC1=NO
C     -0.04038324     1.55704629    -0.04126028
C     -0.01193553     0.05759897     0.00211995
C     -0.02793884    -0.75284382    -1.07025062
C      0.00836905    -2.21830611    -0.73720757
C      0.05236725    -2.24048186     0.81068670
C      0.03810774    -0.77317238     1.22178205
N      0.06900595    -0.47991843     2.46634089
O      0.05141788     0.90777070     2.70895096
H      0.84093367     1.98462097     0.44461570
H     -0.07665741     1.90689952    -1.07712387
H     -0.90709969     1.95290967     0.49512221
H     -0.06375837    -0.39406783    -2.09424161
H     -0.86912238    -2.74282612    -1.13598238
H      0.88079880    -2.71055493    -1.18521909
H     -0.80427328    -2.76718255     1.23971032
H      0.94954002    -2.73655277     1.19052363
H      0.07887503     0.93830215     3.67050438
      16
Molecule       4100 -1543.74733988   CC1=CNCC1=NO
C     -0.04719527     1.51710813     0.05620908
C     -0.01958023     0.02457445     0.01550351
C      0.00013142    -0.79112282    -1.06343133
N      0.15715801    -2.13868104    -0.75474059
C      0.04569555    -2.27403150     0.70492956
C      0.03415610    -0.83453974     1.18740938
N      0.08185992    -0.41669462     2.39872388
O      0.10172958    -1.52116556     3.28477457
H      0.85239310     1.91893595     0.53737147
H     -0.11476590     1.94100119    -0.94967265
H     -0.89959439     1.87930943     0.64201643
H     -0.04192621    -0.49518325    -2.10469408
H     -0.36355095    -2.80004192    -1.31264727
H     -0.87380253    -2.79227997     1.00589471
H      0.88698330    -2.83091104     1.13062233
H      0.15797647    -1.08916451     4.14317236
      15
Molecule       4101 -1433.24668744   NC1=NCCC1=NO
N     -0.04644835     1.36775432     0.20331159
C     -0.02096227     0.01021958     0.06699156
N     -1.07813202    -0.71895958    -0.00173858
C     -0.70353286    -2.12896818    -0.08280197
C      0.83736349    -2.22102813     0.07726870
C      1.25152843    -0.76978548     0.02734323
N      2.47572221    -0.42250529    -0.06797350
O      2.65458982     0.97398192    -0.10844387
H      0.79242125     1.87089425    -0.02915459
H     -0.93254932     1.81010195     0.01722538
H     -1.23221282    -2.69811554     0.69026715
H     -1.03434584    -2.53764797    -1.04641888
H      1.11613543    -2.66103609     1.04041353
H      1.32471538    -2.81153322    -0.70175507
H      3.61013870     1.05468277    -0.18810552
      17
Molecule       4102 -1656.81764359   CC1C=CCC1=NO
C     -0.09273418     1.58477555     0.03719500
C      0.00237940     0.04923841     0.01550646
C      0.78554706    -0.50615725    -1.15422730
C      1.81929084    -1.25972636    -0.78152544
C      1.93528426    -1.37832155     0.71757407
C      0.77434076    -0.52965675     1.19720074
N      0.43126223    -0.28130291     2.39538385
O      1.29172000    -0.91581387     3.31218215
H      0.90411652     2.03628257     0.02555096
H     -0.64385199     1.95157712    -0.83491256
H     -0.60942198     1.91808227     0.94072705
H     -1.02225267    -0.35019182     0.01431426
H      0.50865174    -0.28524437    -2.17925946
H      2.51125805    -1.75006623    -1.45679276
H      1.84631536    -2.41074772     1.08219044
H      2.88998184    -1.01017050     1.11635066
H      0.92014825    -0.64619173     4.15872549
      15
Molecule       4103 -1468.01886965   ON=C1CC=CC1O
O     -0.15917735     1.29769811    -0.08304409
N     -0.00886769    -0.09658326    -0.03013747
C     -1.13702624    -0.67953144     0.01606998
C     -2.51604716    -0.05442252     0.02410823
C     -3.41462389    -1.26702628     0.01935138
C     -2.73467625    -2.41328343     0.04750600
C     -1.23564248    -2.20734976     0.04992208
O     -0.56082398    -2.87284235    -1.00895173
H      0.75479355     1.60056234    -0.11617114
H     -2.65297334     0.57793608     0.91144820
H     -2.67011956     0.61068355    -0.83553543
H     -4.49567667    -1.18206433     0.00643573
H     -3.16231095    -3.40889012     0.05261562
H     -0.76804075    -2.60781534     0.95732312
H     -0.89226317    -2.50802800    -1.83739265
      17
Molecule       4104 -1659.89432252   CC1CC=CC1=NO
C     -0.08158717     1.54554775     0.05533819
C      0.04282580     0.01845463     0.02234412
C      0.83513277    -0.52361340    -1.20367823
C      1.93206767    -1.36484680    -0.60491541
C      1.91199838    -1.36541554     0.73456269
C      0.80752370    -0.54180480     1.21989154
N      0.44919391    -0.26875702     2.41650655
O      1.29085520    -0.88631157     3.36293447
H      0.90741163     2.01613233     0.03408290
H     -0.65018340     1.91056167    -0.80629980
H     -0.58681038     1.86794311     0.96927459
H     -0.96500060    -0.41138463     0.02456708
H      0.20342127    -1.10781178    -1.88390486
H      1.25140186     0.29414234    -1.80747785
H      2.65467276    -1.89500131    -1.21601854
H      2.59622979    -1.88014820     1.39349868
H      0.90139404    -0.59843044     4.19477416
      16
Molecule       4105 -1541.37409907   CC1NC=CC1=NO
C      0.00151957     1.52272626    -0.00541289
C     -0.01908353    -0.00713257     0.05782778
N      0.67753714    -0.63171640    -1.08779626
C      1.84149603    -1.21415372    -0.62171005
C      1.92678023    -1.24649025     0.72772152
C      0.76404834    -0.55598224     1.25048953
N      0.33951461    -0.36249284     2.44385357
O      1.21603822    -0.94790378     3.38584953
H      1.03057249     1.89293200    -0.04890975
H     -0.54372515     1.89034756    -0.88178308
H     -0.47101582     1.92784905     0.89321356
H     -1.05668596    -0.35608729     0.08866530
H      0.72607630    -0.09426976    -1.94172726
H      2.54619776    -1.61868104    -1.33817828
H      2.68802636    -1.72391052     1.32058142
H      0.77331519    -0.75056625     4.21728502
      15
Molecule       4106 -1472.80613939   ON=C1C=CCC1O
O     -0.05031994     1.31563124    -0.04499938
N      0.02617037    -0.08519406    -0.00654396
C     -1.13009786    -0.62773131     0.02741150
C     -2.47034750    -0.05654504     0.04383703
C     -3.38156614    -1.04054509     0.02383308
C     -2.76274233    -2.41424223    -0.01334329
C     -1.23831041    -2.15172719     0.00695151
O     -0.64151302    -2.71593551    -1.14906835
H      0.87769821     1.57259285    -0.04538376
H     -2.66348280     1.00652326     0.05790371
H     -4.45567849    -0.89021083     0.02601548
H     -3.09391397    -3.03339627     0.82802119
H     -3.02418993    -2.95608654    -0.92957605
H     -0.77918977    -2.56885978     0.91493104
H      0.21088675    -2.27710190    -1.25689783
      19
Molecule       4107 -1790.32906826   CC1CCCC1=NO
C     -0.28749185     1.50204989     0.06712184
C      0.05821649     0.01641167    -0.00619852
C      0.95252639    -0.40888199    -1.19055606
C      1.52014014    -1.77400562    -0.75925972
C      1.79474060    -1.60747950     0.75016956
C      0.82703780    -0.52748767     1.18638940
N      0.65284481    -0.06344011     2.35755427
O      1.47917143    -0.72008047     3.29238425
H      0.62178762     2.10983859     0.12138477
H     -0.85437594     1.81309798    -0.81627882
H     -0.88437406     1.71888521     0.95631961
H     -0.87872053    -0.55866798    -0.07688389
H      0.40804822    -0.44650556    -2.13814957
H      1.76781656     0.31703191    -1.30840374
H      0.76625820    -2.55387585    -0.91797356
H      2.40962993    -2.06610910    -1.32311129
H      1.66768019    -2.52377361     1.33374702
H      2.81887822    -1.26473178     0.94396831
H      1.25239390    -0.26969639     4.11264756
      17
Molecule       4108 -1597.92023234   CC1COCC1=NO
C     -0.23983844     1.52197086     0.05461064
C      0.03362637     0.02134317     0.00369721
C      0.93982398    -0.45815984    -1.14670560
O      1.47202690    -1.70671852    -0.71946875
C      1.74170527    -1.60364549     0.67152240
C      0.79807529    -0.53933774     1.18374378
N      0.65749707    -0.11715256     2.37261699
O      1.50599619    -0.81760877     3.25259275
H      0.69626392     2.08774685     0.09939782
H     -0.79602491     1.84808145    -0.82998782
H     -0.82465282     1.77551453     0.94186343
H     -0.91805147    -0.52339722    -0.07001140
H      0.40909888    -0.62394827    -2.08710892
H      1.74624505     0.27395519    -1.32397811
H      1.58034811    -2.57755567     1.14402485
H      2.78476808    -1.30696351     0.86794258
H      1.31180768    -0.40286898     4.09958893
      17
Molecule       4109 -1599.78079792   CC1OCCC1=NO
C      0.11289313     1.45042787    -0.15709345
C     -0.11498115    -0.03953039     0.11164755
O      0.28362709    -0.85471236    -0.99215005
C      1.61030146    -1.32164459    -0.76340450
C      1.70992182    -1.56070286     0.75059389
C      0.70518516    -0.56820365     1.27771558
N      0.50631513    -0.17525281     2.46838410
O      1.38773634    -0.80150943     3.36754326
H      1.17237190     1.66448007    -0.32884460
H     -0.45210386     1.76155067    -1.03997058
H     -0.21745379     2.03696033     0.70488806
H     -1.18363911    -0.22075035     0.27090124
H      1.75058319    -2.22376501    -1.36355490
H      2.35206293    -0.57570084    -1.08834597
H      1.40106216    -2.57709972     1.02116217
H      2.70543734    -1.39899222     1.17036314
H      1.12836794    -0.41398416     4.21035266
      17
Molecule       4110 -1603.50192907   ON=C1CCCC1O
O     -0.12327598     1.28285849    -0.33802749
N     -0.03381766    -0.11643633    -0.28358436
C     -1.13284967    -0.65285062     0.05693037
C     -2.47414346    -0.02334516     0.33900450
C     -3.41200258    -1.23524454     0.56496986
C     -2.72298785    -2.40242896    -0.17101512
C     -1.23138763    -2.16658098     0.11254233
O     -0.37234733    -2.83803248    -0.77596166
H      0.76181208     1.53760463    -0.62039075
H     -2.43432386     0.67128740     1.18338969
H     -2.77234511     0.57262523    -0.53191553
H     -3.48150083    -1.45922351     1.63528428
H     -4.42839535    -1.05213238     0.20963667
H     -3.06646748    -3.38673741     0.15489972
H     -2.87978929    -2.32925089    -1.25343376
H     -1.02202846    -2.48113660     1.15245176
H      0.36986526    -2.24222369    -0.93922391
      15
Molecule       4111 -1409.55192990   ON=C1COCC1O
O     -0.12100529     1.26855094    -0.27091539
N     -0.01288482    -0.12714732    -0.18385152
C     -1.14024790    -0.67184847     0.01213843
C     -2.51859856    -0.07032825     0.10392926
O     -3.39422837    -1.18158342     0.25572704
C     -2.75967946    -2.32116476    -0.31641167
C     -1.27699036    -2.17900427     0.07016785
O     -0.41638595    -2.88208460    -0.79011161
H      0.78927378     1.54232229    -0.42813290
H     -2.64010903     0.60261187     0.95863714
H     -2.73658397     0.50532178    -0.80984939
H     -3.24302559    -3.21185487     0.08846934
H     -2.83941846    -2.33170426    -1.41459391
H     -1.14518851    -2.50968631     1.11419543
H      0.38830675    -2.35610139    -0.87291270
      17
Molecule       4112 -1584.65279964   CC1C(O)CC1=NO
C      0.36686616     1.63222545    -0.07419372
C      0.11489507     0.13084311     0.08378362
C      0.66179038    -0.76603939    -1.09451519
O      0.94048048    -0.17589475    -2.33501459
C      1.84305699    -1.23579534    -0.18653496
C      1.10971707    -0.59311235     0.97276823
N      1.16831717    -0.65496537     2.23588082
O      2.23153990    -1.48003694     2.65220899
H      1.42549353     1.85427065    -0.25381175
H     -0.21316082     2.03352822    -0.91077405
H      0.07888183     2.16376054     0.83655016
H     -0.93620107    -0.04166726     0.33345992
H     -0.02472771    -1.58848882    -1.30801812
H      1.56987215     0.53989714    -2.19959517
H      2.04343730    -2.30707686    -0.11333010
H      2.78619611    -0.72810358    -0.42385081
H      2.14284238    -1.45526479     3.61104126
      19
Molecule       4113 -1771.08649039   CC1CC(=NO)C1C
C     -0.32637330     1.48769640    -0.07277860
C      0.01961434     0.00378345    -0.02692922
C      1.25021681    -0.38312396    -0.91576075
C      2.04419776    -0.54398206     0.36242351
N      3.26888534    -0.57560173     0.68150957
O      4.09170285    -0.54628231    -0.46398310
C      0.81580526    -0.48421440     1.24896114
C      0.85830968     0.34835038     2.52388125
H      0.56070557     2.11270537     0.07906922
H     -0.75010381     1.75114466    -1.04779479
H     -1.05987672     1.75647520     0.69439966
H     -0.87670177    -0.58987780    -0.22473582
H      1.13017339    -1.32022242    -1.46867792
H      1.61841772     0.37906047    -1.60835961
H      4.97361454    -0.55328803    -0.07718865
H      0.49634497    -1.50534806     1.49557453
H      1.17533944     1.37573243     2.32540791
H     -0.12435640     0.37943182     3.00635352
H      1.56983970    -0.08425043     3.23325896
      17
Molecule       4114 -1584.76888889   CC1CC(=NO)C1O
C      0.72552193     1.39879568    -0.04530164
C     -0.08305594     0.11229225     0.05909052
C      0.37329705    -1.01151797    -0.93246720
C      1.12528020    -1.62701509     0.22940358
N      2.18833110    -2.29680406     0.38976034
O      2.70878556    -2.73995662    -0.83827595
C      0.36565851    -0.81708573     1.25779895
O      1.04119666    -0.28696211     2.36239400
H      1.80149102     1.19235164    -0.09038367
H      0.45922357     1.95526087    -0.94933627
H      0.54792606     2.04107685     0.82191716
H     -1.15382696     0.32971540     0.04708582
H     -0.44482412    -1.63887716    -1.29815010
H      0.98965361    -0.70853940    -1.78222371
H      3.50178190    -3.21354485    -0.56437658
H     -0.50073767    -1.36833601     1.64365818
H      1.97748030    -0.24561832     2.13970564
      18
Molecule       4115 -1643.12915203   CC1N(C)CC1=NO
C      0.02121032     1.58260784    -0.01631449
C      0.07153947     0.06542534     0.06417331
N      0.67859757    -0.63419928    -1.10663119
C     -0.21326009    -1.28084777    -2.04388479
C      1.51077707    -1.50167808    -0.23563395
C      1.13000974    -0.60290076     0.91750382
N      1.51203508    -0.37788630     2.09962013
O      2.56395650    -1.24024745     2.46370737
H      1.00934350     1.98453674    -0.25358824
H     -0.68011248     1.90407114    -0.79335279
H     -0.31006997     2.00272841     0.93828851
H     -0.92918079    -0.33511184     0.30774909
H     -0.83574753    -0.53023502    -2.54182250
H      0.36844813    -1.79495528    -2.81612547
H     -0.88419073    -2.02336457    -1.56995505
H      1.12451310    -2.52743288    -0.11343166
H      2.57077350    -1.55552839    -0.50489247
H      2.76174507    -0.95133348     3.36098862
      15
Molecule       4116 -1398.59373204   ON=C1CC(O)C1O
O     -0.08405079     1.32685292     0.50542668
N     -0.00267412    -0.07222729     0.50194056
C     -1.04144293    -0.59465241    -0.00145873
C     -2.37938011    -0.13747790    -0.53886110
C     -2.84473887    -1.63417962    -0.44365953
O     -3.45695498    -2.21806968    -1.54984082
C     -1.35750940    -2.06746462    -0.17202475
O     -0.84041365    -2.61951509    -1.37801623
H      0.74045789     1.58124908     0.93462834
H     -2.91723573     0.60414152     0.05615856
H     -2.32794966     0.21353892    -1.57488196
H     -3.48141058    -1.80090705     0.42909082
H     -2.74178962    -2.44429031    -2.16067979
H     -1.16184813    -2.72824680     0.68008706
H      0.09459462    -2.39772634    -1.43336518
      19
Molecule       4117 -1771.96563116   CC1CC(C)C1=NO
C     -1.04837878     1.10666186    -0.24031810
C     -0.15932508    -0.11932577    -0.42646206
C      0.91761810    -0.08871420    -1.56219889
C      2.00723273    -0.58625367    -0.55568305
C      3.33768791     0.15292136    -0.48145036
C      0.98820269    -0.35227357     0.54715545
N      1.17250719    -0.30240548     1.79876662
O     -0.02734445    -0.02554491     2.48990019
H     -0.44565433     2.01573458    -0.14372731
H     -1.71006925     1.23139331    -1.10444463
H     -1.66055069     1.01408105     0.65917289
H     -0.78133279    -1.02078375    -0.49515770
H      0.73115974    -0.72036286    -2.43270946
H      1.11470492     0.93224910    -1.90317677
H      2.18718131    -1.66147405    -0.68133930
H      3.18035430     1.22970487    -0.36124354
H      3.92864540    -0.19461857     0.37106826
H      3.92404822    -0.00666348    -1.39259562
H      0.27144111     0.00384303     3.40479529
      17
Molecule       4118 -1585.46291436   CC1CC(O)C1=NO
C     -0.70898908     1.33530359     0.28766776
C     -0.02941343     0.02292255    -0.07989886
C      0.99208562    -0.00682117    -1.26887332
C      1.97295417    -0.85195707    -0.40304909
O      3.30781874    -0.41790829    -0.39768426
C      1.10954991    -0.47499689     0.79022549
N      1.31183839    -0.35880287     2.03412285
O      2.59953776    -0.86527596     2.36598719
H      0.02976749     2.13163293     0.42037215
H     -1.40794465     1.64265887    -0.49700037
H     -1.26758792     1.23725345     1.22320762
H     -0.78047351    -0.76709598    -0.20394507
H      0.65455544    -0.44453390    -2.20911160
H      1.42314715     0.98021015    -1.45186382
H      1.89121947    -1.92667651    -0.63295547
H      3.65043248    -0.60443959     0.48534144
H      2.66956820    -0.65224901     3.30220493
      18
Molecule       4119 -1647.73758158   CC1NC(C)C1=NO
C     -0.46181982     1.09470019    -1.46991834
C      0.24391978    -0.15529022    -0.96226876
N      1.71068571    -0.21871069    -1.25869765
C      2.04778777    -0.57038038     0.15694507
C      3.15697728     0.25963440     0.78536036
C      0.60707040    -0.25559561     0.50908099
N      0.04848393    -0.11507976     1.63350527
O     -1.32223845     0.18402154     1.49356310
H      0.06637587     1.99256674    -1.13868220
H     -0.48247821     1.09630969    -2.56473626
H     -1.48865456     1.13124747    -1.09756466
H     -0.30876871    -1.05180103    -1.28409599
H      1.96502680    -0.93308799    -1.93184242
H      2.25778388    -1.64199701     0.29824355
H      2.95831293     1.32580579     0.64981612
H      3.23074855     0.04832644     1.85670836
H      4.12014531     0.02694715     0.31959584
H     -1.60201476     0.28102953     2.41005394
      17
Molecule       4120 -1585.08640868   CC1OC(C)C1=NO
C     -0.30406423     1.23159923    -1.37379291
C      0.24456307    -0.11063582    -0.92312870
O      1.64791990    -0.30516878    -1.25851501
C      2.02649609    -0.56424259     0.12307377
C      3.11470099     0.36231079     0.63354296
C      0.59636286    -0.30267413     0.53548151
N      0.03677945    -0.25651774     1.66589652
O     -1.33448999     0.03923026     1.54116209
H      0.28542299     2.05381618    -0.95961507
H     -0.27226126     1.29710910    -2.46561856
H     -1.34052905     1.33936778    -1.04276313
H     -0.36960785    -0.92963580    -1.32491610
H      2.32664266    -1.61453100     0.24901051
H      2.81663973     1.40873089     0.52890144
H      3.31444543     0.15777631     1.69002357
H      4.03752740     0.20289919     0.06762832
H     -1.62531106     0.04919635     2.45945088
      15
Molecule       4121 -1396.57252404   ON=C1C(O)CC1O
O     -0.15742097     1.33990422    -0.00738643
N      0.02414307    -0.06580352    -0.00388905
C     -1.09020362    -0.65384481     0.09766977
C     -2.55119186    -0.23781587     0.02949622
O     -2.88349046     0.77555271    -0.88399201
C     -2.85169505    -1.69089524    -0.44972207
C     -1.42600712    -2.13401731    -0.01119644
O     -0.74007363    -2.90925100    -0.95969687
H      0.73398460     1.66636197    -0.16991254
H     -2.96717648    -0.03960699     1.02967631
H     -2.22641430     1.47356173    -0.77231563
H     -3.69839109    -2.20579008     0.00373334
H     -2.92686989    -1.71252610    -1.53814378
H     -1.43204864    -2.61638178     0.97871859
H      0.20244882    -2.83801765    -0.77357152
      17
Molecule       4122 -1630.05561976   CC12CC1CC2=NO
C     -0.03777451     1.55336724    -0.00819125
C      0.04772213     0.05466038    -0.02409295
C     -0.83701980    -0.84291173     0.82661004
C      0.64484032    -0.96613476     0.98351651
C      1.21558258    -1.81365889    -0.16889988
C      0.63418486    -0.77054302    -1.11849402
N      0.75183997    -0.49995483    -2.35082619
O      1.47905134    -1.50996711    -3.01871239
H      0.90596529     2.00500937    -0.33021646
H     -0.82214494     1.90792708    -0.68570635
H     -0.27182916     1.92166333     0.99562909
H     -1.35520253    -0.31730986     1.62320555
H     -1.41359099    -1.64744279     0.37669686
H      1.15512438    -0.75200370     1.91390733
H      2.30771984    -1.82547193    -0.22539171
H      0.84648491    -2.84036010    -0.25440368
H      1.50594217    -1.17286628    -3.92019087
      16
Molecule       4123 -1503.74047368   CC12CN1CC2=NO
C      0.02161829     1.53448376     0.00903952
C     -0.04143704     0.04005809    -0.07383648
C     -0.85851784    -0.82143404     0.82626312
N      0.59981151    -0.92821608     0.94428394
C      1.01333308    -1.82093842    -0.20384454
C      0.47802744    -0.79869769    -1.18490796
N      0.62615746    -0.52203687    -2.41180851
O      1.29865316    -1.56467685    -3.07914229
H      0.98845253     1.90441448    -0.34444018
H     -0.75940315     1.98412908    -0.61329755
H     -0.12612416     1.86841030     1.03962351
H     -1.32264597    -0.32614208     1.67449290
H     -1.42332013    -1.66146833     0.42628788
H      2.10028688    -1.92174545    -0.25589502
H      0.55585793    -2.81485250    -0.18529136
H      1.36568877    -1.22087538    -3.97627472
      16
Molecule       4124 -1502.72014329   CC12NC1CC2=NO
C     -0.05060546     1.55492632     0.01013962
C      0.10981128     0.06846639    -0.02012897
N     -0.79703907    -0.85374414     0.74773524
C      0.66182980    -0.93142986     0.95991860
C      1.20160810    -1.82950180    -0.16967617
C      0.65367383    -0.77383549    -1.13219933
N      0.76260333    -0.50656219    -2.36392588
O      1.45232308    -1.52880934    -3.04469680
H      0.83530670     2.04795783    -0.40132112
H     -0.91355230     1.86834743    -0.58700001
H     -0.19931628     1.91146323     1.03497190
H     -1.18096904    -0.28815568     1.50691919
H      1.10489498    -0.75726781     1.93231421
H      2.29215139    -1.88993810    -0.22154909
H      0.76837403    -2.83027568    -0.22877907
H      1.46547680    -1.19569020    -3.94824172
      15
Molecule       4125 -1441.18217219   CC12OC1CC2=NO
C     -0.07795726     1.55129119     0.03754633
C      0.14372126     0.07822336    -0.02343765
O     -0.75590370    -0.79682916     0.70455733
C      0.64361442    -0.93440667     0.94270625
C      1.19795307    -1.83949204    -0.17866854
C      0.68365518    -0.76747518    -1.14482642
N      0.78313877    -0.50632189    -2.37815069
O      1.43006176    -1.54468630    -3.06935847
H      0.81021332     2.08719342    -0.30957477
H     -0.91691870     1.84009869    -0.60355866
H     -0.30516053     1.85719983     1.06175417
H      1.00274069    -0.80722264     1.95710692
H      2.28850167    -1.92136420    -0.20809979
H      0.74873685    -2.83243379    -0.24549069
H      1.43862019    -1.21285704    -3.97375678
      15
Molecule       4126 -1440.70526499   ON=C1CC2CC12O
O     -0.18256493     1.37360014    -0.05607036
N      0.01194637    -0.01924551     0.04821127
C     -1.08907407    -0.63727452    -0.04030966
C     -2.56926942    -0.26176291    -0.07709894
C     -2.88366174    -1.75903579     0.11506303
C     -2.29698888    -2.54354960    -1.02516686
C     -1.38242020    -2.09455867     0.10290439
O     -0.70596777    -2.98414146     0.90582518
H      0.71160823     1.71059014     0.06363084
H     -2.83438927     0.36705230     0.77740138
H     -2.94450166     0.20327905    -0.99342973
H     -3.64654757    -2.16177017     0.76731768
H     -2.49711183    -3.61016407    -0.99705166
H     -2.22899897    -2.11458246    -2.02189652
H      0.05716540    -3.31424914     0.41842977
      19
Molecule       4127 -1770.53553708   CC(=NO)C1CCC1
C      0.10548309     1.48367749     0.00782655
C      0.00934310    -0.01776987     0.09308047
N     -0.05581207    -0.66249932     1.19488531
O     -0.02625683     0.20376163     2.30367150
C      0.00102590    -0.81290473    -1.17670224
C      1.32995025    -0.90869444    -2.00161130
C      0.95594648    -2.37777341    -2.33540426
C     -0.03867564    -2.36210263    -1.14383775
H      0.96019815     1.84714183     0.58633454
H      0.20567106     1.81632041    -1.02732225
H     -0.78476206     1.94765911     0.44562401
H     -0.08356640    -0.41312199     3.04052043
H     -0.79105877    -0.42135548    -1.82829333
H      1.46733802    -0.21025279    -2.83050551
H      2.20233110    -0.85358148    -1.34397988
H      0.44046955    -2.45455988    -3.29724524
H      1.76008493    -3.11658514    -2.31440211
H      0.41105113    -2.73964825    -0.22379226
H     -1.01102288    -2.84039496    -1.27986363
      17
Molecule       4128 -1581.75935348   CC(=NO)C1CCO1
C     -0.31759176     1.41452097    -0.04772821
C     -0.04108935    -0.05825166     0.06261760
N      0.04466269    -0.72876326     1.14549829
O     -0.12142415     0.07053170     2.28556004
C      0.17068385    -0.81533551    -1.22386292
C     -0.00021507    -2.34716517    -1.22786080
C     -1.18912953    -2.07043592    -2.16912491
O     -0.95565472    -0.64369421    -2.12530271
H      0.62201919     1.98007854    -0.07271478
H     -0.86166091     1.61813112    -0.97277927
H     -0.89450059     1.76594662     0.80819235
H     -0.07037302    -0.57818842     2.99537839
H      1.09244978    -0.45114874    -1.70242057
H      0.82805625    -2.89928454    -1.67276125
H     -0.24692479    -2.77016523    -0.25598163
H     -1.09380569    -2.46273758    -3.18838845
H     -2.17983687    -2.33178167    -1.77857413
      17
Molecule       4129 -1579.02780476   CC(=NO)C1COC1
C      0.18008983     1.46120013     0.02971570
C      0.02292148    -0.03592172     0.08725607
N     -0.03009581    -0.70401924     1.17534347
O      0.07810619     0.12915057     2.29936544
C     -0.08117268    -0.79623681    -1.20038413
C      1.20573694    -0.93798405    -2.06378808
O      1.06908051    -2.36803778    -2.09957767
C     -0.05277858    -2.33816148    -1.18810361
H      1.07497092     1.77348232     0.57646023
H      0.24757472     1.81609300    -1.00086317
H     -0.66854623     1.95187437     0.51796370
H      0.02804020    -0.50210852     3.02482656
H     -0.91162087    -0.38999323    -1.78757778
H      1.17304919    -0.49264756    -3.06526424
H      2.12933442    -0.62290360    -1.55973058
H      0.19108624    -2.77571143    -0.21591954
H     -0.93271158    -2.83827034    -1.60744394
      17
Molecule       4130 -1584.97533950   CC(=NO)C1CC1O
C     -0.29753584     1.42888556     0.00960938
C      0.10773029    -0.01961892     0.04940469
N      0.31361678    -0.69506858     1.12285516
O      0.11697742     0.04583704     2.29845711
C      0.24267891    -0.73101617    -1.24338888
C      1.31503902    -1.80327710    -1.45651242
C     -0.11399560    -2.22285985    -1.34524940
O     -0.59936352    -2.91679516    -0.25459787
H      0.34398453     1.97812876    -0.68712999
H     -1.32491937     1.51703454    -0.36312577
H     -0.24210189     1.88829494     0.99444752
H      0.37549630    -0.58229200     2.98067696
H      0.00002225    -0.11547495    -2.10297590
H      1.80856080    -1.83075120    -2.42238994
H      1.95363178    -2.00459789    -0.60277322
H     -0.62740622    -2.52494325    -2.25304549
H     -0.30127781    -2.43775716     0.54006652
      19
Molecule       4131 -1768.35180412   CC1CC1C(C)=NO
C      0.12906960     1.50883888    -0.48983474
C     -0.01554680     0.08244133    -0.00454317
C      1.14879537    -0.87659797    -0.05663655
C      0.56242788    -0.45443984     1.28284737
C      1.38254762     0.29832484     2.27173470
C      2.32433223    -0.48877320     3.14884777
N      1.23959744     1.56672523     2.35405096
O      2.09023609     2.11545524     3.33235922
H      1.12461985     1.90652824    -0.28780132
H     -0.04631197     1.55272298    -1.57106158
H     -0.59104080     2.17098688    -0.00017988
H     -0.97766306    -0.35999366    -0.25340533
H      0.99677822    -1.89657061    -0.39269403
H      2.11344562    -0.45534992    -0.32264534
H     -0.03390069    -1.22882602     1.76373170
H      3.36161616    -0.19580875     2.95428104
H      2.13471688    -0.27267546     4.20454172
H      2.22364773    -1.56085071     2.97117986
H      1.86433222     3.05031435     3.29053263
      18
Molecule       4132 -1646.72289876   CC1NC1C(C)=NO
C      0.95379412     1.05880707    -0.76402846
C      0.05615477     0.10194295    -0.01745755
N      0.62432321    -1.16689033     0.44852602
C      0.13740846    -0.20081704     1.44983275
C      1.11801540     0.38611533     2.40836654
C      2.59846669     0.34711170     2.15508015
N      0.57827433     0.88018428     3.46059687
O      1.53376498     1.43700072     4.32483155
H      1.97114916     1.05240553    -0.37134960
H      1.00243193     0.78505852    -1.82369140
H      0.56354773     2.08009053    -0.69888590
H     -0.95992430     0.06239205    -0.41134361
H     -0.03262249    -1.93410936     0.34270054
H     -0.82036748    -0.39507642     1.92634275
H      2.82926136    -0.36968169     1.36726770
H      2.97287767     1.33627022     1.86736543
H      3.11997205     0.07234963     3.07555915
H      0.99090468     1.71844179     5.06853018
      17
Molecule       4133 -1583.96253922   CC1OC1C(C)=NO
C      0.89930695     0.95142004    -0.74815815
C     -0.04200288     0.10398916     0.06782250
O      0.43057700    -1.13979496     0.59298486
C      0.03893318    -0.12736936     1.52774982
C      1.08501982     0.42359420     2.43841346
C      2.55046925     0.26926080     2.14628265
N      0.60838677     0.97653932     3.49107734
O      1.61874127     1.49377604     4.30953111
H      1.88773551     1.03332836    -0.29605247
H      1.01603028     0.52375803    -1.74967078
H      0.48535716     1.95895350    -0.86324838
H     -1.04749572     0.03138270    -0.35407483
H     -0.90251455    -0.31633678     2.04217996
H      2.70534691    -0.46392313     1.35523421
H      2.99617851     1.22546406     1.84939262
H      3.07114460    -0.04813359     3.05359182
H      1.11943694     1.82678979     5.06280878
      18
Molecule       4134 -1639.23671080   CN1CC1C(C)=NO
C     -0.23738516     1.48165885    -0.14931766
N     -0.03928044     0.04699127     0.02048961
C      1.30730147    -0.45794071    -0.20636419
C      0.75630101    -0.43456822     1.17675408
C      1.28030776     0.48064449     2.23032954
C      0.56033258     0.54118900     3.55199116
N      2.31169135     1.18905308     1.95460002
O      2.65296515     2.03854016     3.01786255
H      0.62299373     2.09623050     0.15057226
H     -0.44615226     1.67227559    -1.20675062
H     -1.11172478     1.79680866     0.42990780
H      1.37865925    -1.40278219    -0.73938408
H      2.09407460     0.26000805    -0.42464985
H      0.35053456    -1.35845562     1.58523554
H      1.27179548     0.46871770     4.37926390
H      0.04916924     1.50418468     3.66372832
H     -0.18111681    -0.25546241     3.63473299
H      3.45355791     2.46164850     2.68998342
      17
Molecule       4135 -1606.72732774   CC1C2CC1C2=NO
C     -0.16246461     1.52875761     0.00118516
C      0.04347714     0.02049619     0.01851662
C      1.23196126    -0.65502718    -0.77526990
C      2.19164368    -0.14781398     0.35968710
C      0.92841260    -0.67836300     1.12465400
C      0.99321026    -1.83508236     0.15185811
N      0.89138623    -3.08885320     0.20716441
O      1.05353181    -3.66665298    -1.08194946
H      0.75424897     2.10394505     0.14749567
H     -0.59705375     1.83618797    -0.95602028
H     -0.86601038     1.82027973     0.78840804
H     -0.91508644    -0.48320359    -0.13902348
H      1.40429766    -0.66207678    -1.84867435
H      3.11619834    -0.70952198     0.50181624
H      2.37072570     0.92630062     0.40047621
H      0.75766233    -0.71016772     2.19898576
H      0.95492579    -4.60427018    -0.88644111
      16
Molecule       4136 -1478.79697229   CC1C2NC1C2=NO
C     -0.08676614     1.55455582     0.01387447
C     -0.00776663     0.03739456     0.01095283
C      1.22546195    -0.66806530    -0.65279231
N      2.05183261    -0.14377083     0.53176086
C      0.76513042    -0.69846861     1.15904396
C      0.89760692    -1.87429982     0.21486858
N      0.88390063    -3.13302633     0.28350883
O      1.20649010    -3.71217004    -0.97119978
H      0.87658376     1.99962768     0.26502668
H     -0.39774595     1.92052412    -0.97039262
H     -0.83175867     1.89486764     0.74098186
H     -0.96549583    -0.42624662    -0.23871842
H      1.58132994    -0.61495214    -1.67918618
H      2.82418606    -0.78981435     0.71815821
H      0.58729654    -0.67965317     2.23284347
H      1.14611191    -4.65257773    -0.77258552
      15
Molecule       4137 -1410.02005196   CC1C2OC1C2=NO
C     -0.08095379     1.54301699     0.01843483
C     -0.02432433     0.02604413     0.00537801
C      1.22588935    -0.66605026    -0.63213260
O      2.03548834    -0.19520225     0.53205411
C      0.76868926    -0.70189166     1.14076812
C      0.90737090    -1.89058389     0.21480796
N      0.85504172    -3.14501221     0.27279594
O      1.15317062    -3.72947391    -0.97804205
H      0.89261924     1.96249979     0.27756334
H     -0.37821002     1.92447086    -0.96381066
H     -0.81994434     1.89365448     0.74620787
H     -0.98381286    -0.43566203    -0.24960108
H      1.65752709    -0.57521064    -1.62579375
H      0.66454897    -0.65082221     2.22251573
H      1.09263323    -4.66939653    -0.77583295
      16
Molecule       4138 -1474.41946623   CN1C2CC1C2=NO
C      0.02285401     1.50284847    -0.10690264
N      0.01022676     0.04516009     0.03449080
C     -1.14247237    -0.57279587     0.83201977
C     -0.20242279    -1.79851296     1.02152687
C      0.67129367    -0.53895624     1.28803788
C     -0.49710721     0.00738217     2.08966885
N     -0.67846475     0.70690976     3.12208530
O     -2.05378372     1.00984987     3.29547421
H      1.00830965     1.80360489    -0.47620139
H     -0.71772151     1.78311145    -0.86236340
H     -0.18962889     2.05861695     0.81840893
H     -2.17393341    -0.53805381     0.48945716
H     -0.40192987    -2.45530016     1.86827205
H      0.03897414    -2.32218531     0.09558648
H      1.74179534    -0.46574565     1.47000323
H     -2.03865413     1.52097027     4.11165872
      15
Molecule       4139 -1424.82927543   ON=C1C2CC1C2O
O     -0.17013342     1.37830124     0.07284851
N      0.00531909    -0.02970424     0.07227913
C     -1.10530601    -0.62326059     0.00513243
C     -2.61480340    -0.41645066    -0.01944910
C     -2.62806797    -1.59226406    -1.05328949
C     -1.58733626    -2.06113459     0.01724278
C     -2.62843920    -1.54622417     1.08160812
O     -2.23897935    -1.28022564     2.38760093
H      0.74125132     1.68853985     0.09909364
H     -3.17576341     0.51369291    -0.04341608
H     -3.55419362    -2.17154511    -1.09803967
H     -2.23452109    -1.36937572    -2.04441228
H     -0.99856582    -2.97531850     0.03480573
H     -3.55617002    -2.12096431     1.12845861
H     -1.40625631    -0.79068820     2.36923481
      14
Molecule       4140 -1292.25974248   ON=C1C2NC1C2O
O     -0.16287065     1.37569396     0.09355163
N      0.00653703    -0.02698182     0.07908524
C     -1.09905820    -0.62038266    -0.01756790
C     -2.61143309    -0.45095386    -0.03552727
N     -2.60755067    -1.59403286    -1.04821797
C     -1.60698532    -2.04657642     0.01185850
C     -2.60891104    -1.53271322     1.11566775
O     -2.21046623    -1.25164520     2.41375416
H      0.74912358     1.68536800     0.11554720
H     -3.21283040     0.44625594    -0.15825143
H     -3.47234960    -2.13439447    -0.92413931
H     -1.05587897    -2.98219693    -0.05595648
H     -3.53663226    -2.11019814     1.16750560
H     -1.37864759    -0.76073665     2.38380815
      13
Molecule       4141 -1223.04733057   ON=C1C2OC1C2O
O     -0.06649492     1.38453810    -0.06587879
N      0.07567001    -0.01779888    -0.02648360
C     -1.03932148    -0.58950792     0.05836962
C     -2.55471181    -0.42553947     0.06377271
O     -2.59288692    -1.53023061    -0.93437445
C     -1.59486118    -2.00072891     0.06940684
C     -2.60589297    -1.55519280     1.15772917
O     -2.09543938    -1.35277478     2.43492216
H      0.84975157     1.67441031    -0.13195805
H     -3.18566820     0.44301027    -0.10716264
H     -1.11119055    -2.96079462    -0.09308861
H     -3.54236024    -2.12224384     1.11781212
H     -2.79292847    -1.00045831     2.99657075
      17
Molecule       4142 -1648.71837888   ON=C1CC2CC2C1
O     -0.11069157     1.35547193     0.12426988
N      0.04097702    -0.04228093     0.04139642
C     -1.08307706    -0.62612253    -0.07463875
C     -2.45825768     0.00075070    -0.19415787
C     -3.29832148    -1.08283314    -0.85458263
C     -2.76672544    -1.65608747    -2.14516355
C     -2.51390710    -2.38274743    -0.84807035
C     -1.17538729    -2.13798291    -0.16609239
H      0.80396332     1.65429142     0.16063951
H     -2.84515768     0.24544753     0.80409293
H     -2.41171490     0.94011486    -0.75265678
H     -4.37014255    -1.07698970    -0.69447761
H     -3.48273200    -2.09373076    -2.83186440
H     -1.93389237    -1.15469246    -2.63125274
H     -3.00980507    -3.33184714    -0.68174555
H     -0.31550379    -2.56476808    -0.69037650
H     -1.18602050    -2.57013992     0.84368097
      16
Molecule       4143 -1524.86495245   ON=C1CC2NC2C1
O     -0.34221713     1.24986461    -0.61786543
N     -0.15672301    -0.13761917    -0.46311343
C     -1.12334210    -0.66410059     0.17201435
C     -2.37567896     0.01820262     0.69194418
C     -3.31682191    -1.13621216     0.97899103
N     -3.52608773    -1.99549405    -0.20592258
C     -2.58447278    -2.42450765     0.84850808
C     -1.13606047    -2.15117650     0.48639653
H      0.42343107     1.49683657    -1.14692789
H     -2.15181652     0.58526715     1.60483584
H     -2.76565155     0.72786507    -0.04266659
H     -4.12884456    -1.00993375     1.68721185
H     -4.40060987    -2.50434959    -0.10328940
H     -2.83246554    -3.28697910     1.45799271
H     -0.78004565    -2.74710588    -0.35777160
H     -0.48680003    -2.36614279     1.34509693
      15
Molecule       4144 -1463.03456194   ON=C1CC2OC2C1
O     -0.11784536     1.35613224     0.17697558
N      0.04318954    -0.03759954     0.08063976
C     -1.07250464    -0.62001132    -0.09373185
C     -2.44121328     0.02011033    -0.23997848
C     -3.29172719    -1.09899792    -0.80474275
O     -2.75436281    -1.64796435    -2.01536571
C     -2.53617157    -2.36187055    -0.79320456
C     -1.15742922    -2.13336144    -0.20589148
H      0.79237877     1.65986847     0.25855193
H     -2.82223668     0.35747219     0.73279633
H     -2.39821893     0.89907052    -0.88937525
H     -4.37623350    -1.05820629    -0.74978366
H     -3.01238372    -3.33632107    -0.72620611
H     -0.35574711    -2.54468793    -0.82484992
H     -1.08721901    -2.60449856     0.78331491
      17
Molecule       4145 -1640.68249262   ON=C1CC2CC1C2
O     -0.17482447     1.30260544     0.04153775
N      0.00114561    -0.09970825     0.01083931
C     -1.11951321    -0.69296946     0.00483211
C     -2.54625543    -0.15677830     0.02448863
C     -3.26799355    -1.52403296    -0.00019628
C     -2.44825676    -2.34195595     1.04145143
C     -1.31052873    -2.18441134    -0.02544642
C     -2.46055074    -2.29713812    -1.08479932
H      0.73504572     1.61757700     0.04294552
H     -2.74956300     0.43451306     0.92278568
H     -2.75987836     0.47187032    -0.84560411
H     -4.35738993    -1.51239210     0.00635199
H     -2.28596236    -1.90958106     2.03261534
H     -2.78676572    -3.37684073     1.12703602
H     -0.41949491    -2.80782742    -0.04374102
H     -2.80025508    -3.32758772    -1.20999340
H     -2.30962717    -1.82334208    -2.05867463
      15
Molecule       4146 -1448.66271257   ON=C1CC2CC1O2
O     -0.15288369     1.30086395     0.03127427
N     -0.00003320    -0.09879213     0.01483082
C     -1.12490412    -0.67927509     0.01771064
C     -2.56081170    -0.17089923     0.02636960
C     -3.20885311    -1.57750375     0.02252881
C     -2.41894470    -2.36559418     1.09223295
C     -1.34232984    -2.17573785    -0.00805055
O     -2.41976122    -2.26646225    -1.00346629
H      0.76092199     1.60528050     0.00967979
H     -2.79440639     0.44099098     0.90237506
H     -2.80186537     0.39864784    -0.87458707
H     -4.28618965    -1.65931050    -0.11323507
H     -2.25794812    -1.92358738     2.07881173
H     -2.74331252    -3.40436187     1.15806062
H     -0.49521560    -2.83724233    -0.17200665
      16
Molecule       4147 -1506.06100370   ON=C1CN2CC1C2
O     -0.17043161     1.29516373     0.04314820
N      0.01334405    -0.10680186     0.01909763
C     -1.10612520    -0.69939438     0.00351038
C     -2.54708579    -0.18664968     0.00608007
N     -3.30441584    -1.47642811    -0.02022007
C     -2.50356583    -2.27442200     0.99536393
C     -1.32647479    -2.18514950    -0.02394923
C     -2.49436683    -2.23792602    -1.05631400
H      0.73719330     1.61687845     0.05293800
H     -2.78993064     0.39134942     0.90164410
H     -2.78190855     0.42278849    -0.87058219
H     -2.39300139    -1.80392436     1.97582991
H     -2.91954241    -3.27901039     1.09639232
H     -0.45507193    -2.83762208    -0.03164668
H     -2.90927650    -3.23821275    -1.19673222
H     -2.37508699    -1.73287330    -2.01839514
      15
Molecule       4148 -1485.62427531   ON=C1CCC1C#C
O     -0.13627140     1.36235597     0.03583189
N      0.02405887    -0.03369926     0.07235599
C     -1.09355533    -0.61975429     0.00695275
C     -2.54114236    -0.21832828    -0.17632343
C     -2.85699706    -1.71258687    -0.49017356
C     -1.40313044    -2.11687790    -0.03012048
C     -0.62029582    -2.98132833    -0.88894453
C      0.01026792    -3.70068156    -1.61670371
H      0.77581104     1.67091980     0.06618346
H     -3.00241201     0.15476049     0.74371603
H     -2.72834290     0.50867522    -0.96991552
H     -3.66828421    -2.17314233     0.07429501
H     -3.00524575    -1.89905348    -1.55417047
H     -1.42365985    -2.52215066     0.98955585
H      0.57742194    -4.33093538    -2.25575990
      14
Molecule       4149 -1403.01077119   ON=C1CCC1C#N
O     -0.11235929     1.33985463     0.04141172
N      0.02517573    -0.05028307     0.11359857
C     -1.09502605    -0.62619232     0.01567046
C     -2.53553668    -0.22922597    -0.22179664
C     -2.85777988    -1.73662828    -0.46245045
C     -1.40476270    -2.12194972     0.01171320
C     -0.61952090    -2.98360105    -0.85740647
N     -0.01511416    -3.67069135    -1.56344801
H      0.80160759     1.64035319     0.09892509
H     -3.01730548     0.20112216     0.66158440
H     -2.69781345     0.44881097    -1.06281965
H     -3.65946829    -2.16677661     0.13741835
H     -3.02288302    -1.97819040    -1.51239235
H     -1.40257057    -2.53833358     1.02495032
      14
Molecule       4150 -1356.63844894   ON=C1CNC1C#C
O     -0.13897910     1.37780740     0.06074023
N      0.03029822    -0.01542612     0.08370779
C     -1.07882889    -0.60798115    -0.00916341
C     -2.53793235    -0.25700196    -0.17827241
N     -2.80421095    -1.69838834    -0.45666495
C     -1.41792441    -2.09607610    -0.03472931
C     -0.70264441    -2.97325162    -0.94643743
C     -0.10308469    -3.70580460    -1.68594154
H      0.76946196     1.69462516     0.11171025
H     -2.99201757     0.14637244     0.73725904
H     -2.78166759     0.41085305    -1.01098964
H     -3.52849754    -2.10852431     0.12169940
H     -1.37733517    -2.51702072     0.98174467
H      0.42544035    -4.34553180    -2.34873260
      13
Molecule       4151 -1273.21859515   ON=C1CNC1C#N
O     -0.11753192     1.35710539     0.04252313
N      0.03336404    -0.03007696     0.10564571
C     -1.07757639    -0.61654991     0.00180110
C     -2.53512954    -0.27520639    -0.20521758
N     -2.79176891    -1.72908348    -0.42881447
C     -1.41719862    -2.10277421     0.01458422
C     -0.69356340    -2.98740063    -0.90103921
N     -0.11673201    -3.69121663    -1.61237783
H      0.79276618     1.66839132     0.10407886
H     -3.00793891     0.16067425     0.68490213
H     -2.76693717     0.35445927    -1.06997457
H     -3.52470775    -2.12805760     0.14540603
H     -1.35906588    -2.52849702     1.02641379
      13
Molecule       4152 -1291.71004418   ON=C1COC1C#C
O     -0.15537829     1.39580262     0.08335696
N      0.03573801     0.01138516     0.18937100
C     -1.04752053    -0.60935819     0.02096481
C     -2.49911609    -0.32755490    -0.26036399
O     -2.77440016    -1.75020583    -0.22423102
C     -1.38254262    -2.09392826     0.04975563
C     -0.77654358    -2.94541239    -0.95824003
C     -0.27181201    -3.65389030    -1.78664593
H      0.73454373     1.73827282     0.22252952
H     -3.03556245     0.22765227     0.51871557
H     -2.71508416     0.11917583    -1.23864200
H     -1.28519133    -2.55001743     1.04436330
H      0.17458519    -4.27835390    -2.52094576
      12
Molecule       4153 -1206.89523684   ON=C1COC1C#N
O     -0.12996420     1.37539308     0.06929656
N      0.03940178    -0.00397223     0.18384660
C     -1.05007255    -0.61476293     0.02113584
C     -2.50408192    -0.33567572    -0.25703450
O     -2.77603668    -1.76320919    -0.18677075
C     -1.39178134    -2.09481425     0.06984054
C     -0.80242789    -2.94313837    -0.97039298
N     -0.33303323    -3.61256369    -1.78628476
H      0.76516758     1.70941193     0.20024970
H     -3.03976787     0.22994260     0.51367683
H     -2.72816093     0.08415058    -1.24454125
H     -1.25887675    -2.57407770     1.04792849
      15
Molecule       4154 -1462.51372908   ON=C1CCC1C=O
O     -0.21186246     1.40110989    -0.04574007
N     -0.01500526     0.04245422     0.25064898
C     -1.06815503    -0.62632528     0.03642836
C     -2.48290770    -0.36067557    -0.43306958
C     -2.79435967    -1.87405793    -0.19422644
C     -1.31348652    -2.12160381     0.21629152
C     -0.48523576    -2.96483105    -0.73503736
O     -0.92852948    -3.56240707    -1.68059827
H      0.64625308     1.78338462     0.16810766
H     -3.03399729     0.35035558     0.18852839
H     -2.55156526    -0.02660071    -1.47264986
H     -3.51275928    -2.06264838     0.60398948
H     -3.08192442    -2.43449549    -1.08393395
H     -1.13492670    -2.47917012     1.23712415
H      0.60153315    -2.96974554    -0.50195250
      14
Molecule       4155 -1333.51095995   ON=C1CNC1C=O
O      0.04051170     1.17596992     0.17622401
N      0.03416571    -0.22233038     0.09501922
C     -1.14276191    -0.66585282    -0.01784406
C     -2.54942646    -0.12474437    -0.13944188
N     -2.98440604    -1.50291291    -0.51147540
C     -1.65933496    -2.09050737    -0.16514824
C     -1.04112543    -2.90294039    -1.29380183
O     -0.30555585    -3.83814818    -1.12709942
H      0.98071630     1.37354099     0.25220361
H     -2.94675932     0.26038633     0.80939401
H     -2.71805758     0.62668285    -0.91808601
H     -3.75287667    -1.86710099     0.03853247
H     -1.60910393    -2.67199805     0.76409782
H     -1.33390320    -2.53901381    -2.30286769
      13
Molecule       4156 -1267.73353488   ON=C1COC1C=O
O      0.06397847     1.15337577     0.18629368
N      0.04280774    -0.24511329     0.17588265
C     -1.12873978    -0.67937771     0.00166379
C     -2.52377039    -0.15415224    -0.22173160
O     -3.00179079    -1.52095407    -0.33049791
C     -1.68980471    -2.08474335    -0.10127114
C     -1.18934663    -2.88910641    -1.29466084
O     -0.36089386    -3.75393675    -1.21371005
H      0.99772602     1.34615924     0.32795288
H     -2.97130968     0.38208287     0.62367800
H     -2.67839129     0.42275937    -1.14146390
H     -1.63190230    -2.69245067     0.80918500
H     -1.66011691    -2.58626209    -2.25581849
      19
Molecule       4157 -1770.59389546   CCC1CCC1=NO
C      0.12430792     1.69572179    -0.16202276
C      0.08037903     0.17559442     0.02051839
C      0.62225206    -0.59407605    -1.18340234
C      0.55981538    -2.16023539    -1.15560379
C     -0.10486992    -2.16513024    -2.56780144
C     -0.22031779    -0.65960734    -2.44912053
N     -0.84814025     0.25504049    -3.06022107
O     -1.56485656    -0.26964898    -4.15552168
H      1.15290420     2.04529061    -0.30651254
H     -0.45693363     1.99584139    -1.03808067
H     -0.28186178     2.20919844     0.71513165
H      0.66263237    -0.11348945     0.90549308
H     -0.95181881    -0.14522592     0.21037333
H      1.63835432    -0.24665842    -1.41325260
H      1.51727722    -2.67670603    -1.07000113
H     -0.10994750    -2.53042594    -0.37528735
H      0.56121648    -2.48008962    -3.37748929
H     -1.04933449    -2.70384353    -2.67822596
H     -1.99049417     0.51692030    -4.51279226
      18
Molecule       4158 -1644.39170109   CCC1NCC1=NO
C     -0.00013675     1.53355954     0.00538838
C     -0.27018119     0.04548537    -0.22893634
C      0.70984553    -0.56994970    -1.22228169
N      2.12625290    -0.66690978    -0.73337216
C      2.21040568    -2.11323839    -1.09540568
C      0.72683821    -2.07732591    -1.38260521
N     -0.20298646    -2.90101127    -1.61172449
O      0.28831397    -4.22022966    -1.64065755
H      1.01715172     1.68336473     0.38073750
H     -0.10815810     2.11001875    -0.92079156
H     -0.69489113     1.95124637     0.73997637
H     -0.19347532    -0.50324215     0.71617230
H     -1.28761715    -0.10829848    -0.60814983
H      0.62272348    -0.05879099    -2.19412697
H      2.77461873    -0.08464544    -1.25037480
H      2.81532387    -2.34804070    -1.98181750
H      2.53211593    -2.76532739    -0.27613328
H     -0.51120370    -4.73112356    -1.80649293
      17
Molecule       4159 -1580.39891295   CCC1OCC1=NO
C     -0.10124761     1.51461824     0.04209398
C      0.31084118     0.04875759    -0.11845491
C      0.76195534    -0.56593226     1.19836482
O     -0.30431790    -0.63723858     2.19337524
C     -0.19646278    -2.07511640     2.31458381
C      0.89636584    -2.06912655     1.27715310
N      1.63418643    -2.89062533     0.66640486
O      1.36684746    -4.20776650     1.07948027
H      0.73838383     2.12726250     0.38858881
H     -0.44999799     1.93030652    -0.90758941
H     -0.90914944     1.60704017     0.77335016
H     -0.52450512    -0.54046207    -0.51365558
H      1.13623536    -0.04785793    -0.83451499
H      1.62543386    -0.01727820     1.60261203
H      0.10854241    -2.39498803     3.31917612
H     -1.11999997    -2.59836904     2.03682203
H      1.98676640    -4.71888951     0.54798287
      17
Molecule       4160 -1576.81395135   COC1CCC1=NO
C      0.23487036     1.25947682    -0.23526779
O     -0.19724833    -0.01485146     0.20586917
C      0.61363138    -0.56355859     1.20396781
C      0.16068765    -1.97628979     1.66902708
C      1.61704750    -2.51032692     1.48926405
C      1.95070150    -1.19639448     0.81210576
N      2.88659457    -0.74537033     0.08909454
O      3.90553135    -1.70149168    -0.07922544
H      1.23560362     1.21236931    -0.68179821
H     -0.48372127     1.59733374    -0.98564514
H      0.25262559     1.98443575     0.59379986
H      0.73462735     0.14476329     2.04132485
H     -0.27199251    -2.04047818     2.66800335
H     -0.53397599    -2.40188851     0.94282647
H      2.16305209    -2.66132688     2.42562556
H      1.74743341    -3.40245582     0.87220210
H      4.52646782    -1.23840725    -0.65201448
      17
Molecule       4161 -1584.02968273   OCC1CCC1=NO
O     -0.32365239     1.55487955     0.10699369
C     -0.05203792     0.18457407    -0.09839933
C     -1.32794232    -0.65406442    -0.02562806
C     -1.21168313    -2.21343122     0.07815695
C     -2.08243611    -2.19490377     1.37769762
C     -1.98703468    -0.68522638     1.33949984
N     -2.17987152     0.27982395     2.13852236
O     -2.69793175    -0.15755668     3.36962878
H     -0.80429363     1.61907281     0.94421221
H      0.40721928     0.09534738    -1.08932887
H      0.67448459    -0.20130135     0.63701149
H     -2.01881664    -0.33102975    -0.81207207
H     -1.61761707    -2.77788015    -0.76202867
H     -0.18626065    -2.54353048     0.26196103
H     -3.10328379    -2.56330092     1.23589712
H     -1.66965868    -2.67228546     2.26990846
H     -2.80457708     0.66800568     3.85451689
      16
Molecule       4162 -1456.59192222   OCC1NCC1=NO
O      0.05726255     1.33991526    -0.18497835
C     -0.02481240     0.05432748     0.39342817
C     -1.39113883    -0.56503436     0.08991700
N     -1.64261206    -0.60285265    -1.39282703
C     -1.85763061    -2.08601069    -1.36716710
C     -1.50253846    -2.07402491     0.10312629
N     -1.32299801    -2.91598020     1.02800122
O     -1.51432651    -4.22676032     0.55762897
H     -0.13412318     1.20338455    -1.12274532
H      0.76609499    -0.61220921     0.01661486
H      0.11442972     0.16735761     1.47280229
H     -2.17209196    -0.04526627     0.65834143
H     -2.48071434    -0.09832552    -1.65704793
H     -2.88362057    -2.41620432    -1.57074589
H     -1.17974580    -2.64314416    -2.02251213
H     -1.34802541    -4.75386703     1.34669393
      15
Molecule       4163 -1391.80156955   OCC1OCC1=NO
O      0.06976701     1.36113620    -0.18039078
C      0.02437536     0.04137496     0.31883066
C     -1.36003483    -0.55464628     0.09452056
O     -1.68055484    -0.56163063    -1.33154139
C     -1.80240982    -2.00690031    -1.36774771
C     -1.49883826    -2.05633173     0.10837969
N     -1.38066347    -2.91369116     1.02700125
O     -1.58918294    -4.21022612     0.53214837
H     -0.21738974     1.30976416    -1.10044412
H      0.78035462    -0.60348830    -0.15568527
H      0.24289693     0.08634537     1.39059442
H     -2.11445975     0.00529115     0.66087999
H     -2.80757392    -2.33615203    -1.65754840
H     -1.06371148    -2.48104530    -2.02548835
H     -1.47964725    -4.75284288     1.32083085
      15
Molecule       4164 -1484.98107811   ON=C(C#C)C1CC1
O     -0.15309052     1.31183786     0.39988082
N     -0.09821987    -0.07553951     0.44327142
C     -1.21913361    -0.62740303     0.13380656
C     -2.38775028     0.09760674    -0.24571204
C     -3.39871870     0.65786583    -0.58215673
C     -1.32603073    -2.11272365     0.20329450
C     -0.12872159    -2.96553925     0.53424623
C     -1.22188445    -2.80906439     1.55205113
H      0.74925976     1.56031232     0.62927594
H     -4.28252703     1.17004554    -0.87336769
H     -2.05515276    -2.52211725    -0.48691831
H     -0.03755396    -3.91271545     0.01473618
H      0.80480664    -2.44684118     0.71172518
H     -1.02283238    -2.17662075     2.40977759
H     -1.88767157    -3.64328361     1.74319070
      14
Molecule       4165 -1360.46562919   ON=C(C#C)C1CN1
O      0.02280593     1.38956347     0.38794921
N      0.09231054     0.00712688     0.24825628
C     -1.04824359    -0.50612268    -0.06799594
C     -1.06920669    -1.92392084    -0.24142675
C     -1.15836345    -3.11417368    -0.40182933
C     -2.32006970     0.24887319    -0.23859927
C     -3.24345622    -0.11000105    -1.35659411
N     -3.61263646    -0.41220755     0.02518520
H      0.92198780     1.61322159     0.65138356
H     -1.20761415    -4.16680093    -0.53745507
H     -2.26917941     1.27904182     0.08805594
H     -3.81832201     0.67980370    -1.83131887
H     -2.94927099    -0.92762335    -2.00870430
H     -3.45303737    -1.40165394     0.20872209
      19
Molecule       4166 -1768.02361667   CCC(=NO)C1CC1
C     -0.27559809     1.47660168    -0.20049306
C      0.25004068     0.04052588    -0.16876864
C      0.83553686    -0.46277292    -1.46965885
N      0.69595144     0.30446653    -2.48611908
O      1.26067044    -0.23072074    -3.65927716
C      1.51050718    -1.78467361    -1.52060446
C      2.60906294    -2.14654222    -0.53127317
C      1.28866025    -2.85133290    -0.46652311
H      0.51763179     2.18080072    -0.46412120
H     -1.06916542     1.58912742    -0.94232363
H     -0.67345046     1.75221281     0.78076472
H      1.00950136    -0.05597623     0.61937679
H     -0.55888444    -0.64147041     0.12734917
H      1.04361555     0.44685594    -4.30721077
H      1.66786451    -2.14292417    -2.52866571
H      3.47019628    -2.67514063    -0.92391709
H      2.84415444    -1.43294327     0.25027774
H      0.63477054    -2.62622601     0.36769995
H      1.22841180    -3.87737920    -0.81169227
      18
Molecule       4167 -1644.47892490   CCC(=NO)C1CN1
C     -0.48332186     1.66733843     0.00975127
C     -0.05471080     0.18850046     0.05946489
C     -1.23267697    -0.75055199    -0.01344998
N     -1.82264663    -1.10157949    -1.09313062
O     -1.27066162    -0.48991127    -2.22941058
C     -1.79728207    -1.30099193     1.25132842
C     -3.17638278    -0.89911767     1.67378036
N     -2.90128530    -2.26234763     1.21665264
H      0.39152601     2.32114237     0.07304455
H     -1.00558939     1.88043484    -0.92574931
H     -1.15082067     1.91442241     0.84096564
H      0.61260504    -0.02268025    -0.78094609
H      0.49917496    -0.00554158     0.98385123
H     -1.77472406    -0.89429775    -2.94320046
H     -1.05872217    -1.48765895     2.02797072
H     -3.40922545    -0.80039413     2.73075822
H     -3.71465102    -0.22512012     1.01273982
H     -3.19050411    -2.35983221     0.24463742
      17
Molecule       4168 -1579.50533946   CCC(=NO)C1CO1
C      0.02781907     1.56896006     0.12891582
C     -0.08487985     0.05354940     0.29143457
C     -1.46499029    -0.50936285     0.06294067
N     -2.41844846     0.30438948    -0.19041129
O     -3.64367480    -0.35692044    -0.39036556
C     -1.66182458    -1.98353071     0.17577025
C     -0.90000150    -2.93605138    -0.65467088
O     -0.56791419    -2.73608792     0.71363901
H      1.05743305     1.89000756     0.31122407
H     -0.25998934     1.88257358    -0.87793499
H     -0.62689785     2.09091115     0.83115373
H      0.61161371    -0.45297777    -0.39062734
H      0.24077138    -0.25404157     1.29289215
H     -4.25219706     0.37963430    -0.50756505
H     -2.64393659    -2.29216579     0.52287374
H     -1.34690259    -3.89856412    -0.89844852
H     -0.17349558    -2.56170312    -1.37424700
      17
Molecule       4169 -1579.45011863   OCC(=NO)C1CC1
O      0.34867123     0.88408093     0.77778217
C     -0.03246189     0.00981428    -0.26610798
C     -1.47704117    -0.45770407    -0.15318715
N     -2.47482633     0.34232945    -0.12366197
O     -2.05930725     1.69435558    -0.21212390
C     -1.74548784    -1.91265703    -0.03166383
C     -2.16001025    -2.48264808     1.31959567
C     -3.13513142    -2.45173758     0.17690192
H     -0.26679435     1.62625311     0.73348143
H      0.10470864     0.47268756    -1.25707977
H      0.63550637    -0.85375022    -0.20891839
H     -2.89454668     2.16917320    -0.15833977
H     -1.05742565    -2.52926267    -0.60320047
H     -1.73205709    -3.43256346     1.62004264
H     -2.30134369    -1.77075990     2.12459150
H     -3.93860898    -1.72710918     0.21536924
H     -3.38374201    -3.38732267    -0.31119822
      17
Molecule       4170 -1630.01608666   ON=C1CCC11CC1
O     -0.10651114     1.28711359     0.15392489
N     -0.01399709    -0.11414256     0.28607053
C     -1.12434302    -0.66793018     0.02835429
C     -2.51588475    -0.21890974    -0.38201118
C     -2.94615970    -1.72584262    -0.38304352
C     -1.51021689    -2.10674562     0.03406140
C     -0.66911706    -3.27019830    -0.43022236
C     -1.06005509    -3.15960969     1.01663848
H      0.78765301     1.56899981     0.37399408
H     -3.01715247     0.41565268     0.35378616
H     -2.55639949     0.28525851    -1.35129465
H     -3.71623472    -1.97464835     0.35096625
H     -3.25388844    -2.10549044    -1.36021289
H     -1.15678408    -4.02542340    -1.03840724
H      0.35823159    -3.05522335    -0.70349462
H     -0.30040200    -2.86890980     1.73410473
H     -1.81527638    -3.83914732     1.39866239
      16
Molecule       4171 -1506.19968329   ON=C1CCC11CN1
O     -0.10868555     1.28178395     0.22837577
N     -0.02710504    -0.11727382     0.33245688
C     -1.11634456    -0.67038226    -0.00370903
C     -2.50833435    -0.24028038    -0.43318010
C     -2.95379782    -1.73880604    -0.30856580
C     -1.49312796    -2.11477673     0.00456226
C     -0.65871188    -3.25302574    -0.45975635
N     -1.05016712    -3.13559499     0.95175041
H      0.76562786     1.56013622     0.52132804
H     -2.99525503     0.46753321     0.24210590
H     -2.54706468     0.16942860    -1.44631601
H     -3.62867922    -1.92925511     0.52824659
H     -3.37116044    -2.18187072    -1.21477106
H     -1.12834416    -4.07358980    -0.99641679
H      0.36749602    -3.03681027    -0.74500550
H     -0.27639021    -2.76352626     1.49954594
      15
Molecule       4172 -1441.20162498   ON=C1CCC11CO1
O     -0.12876176     1.30555583     0.22203369
N     -0.00932622    -0.08832405     0.31220007
C     -1.09708734    -0.66137087     0.00887796
C     -2.50244178    -0.24579960    -0.39515324
C     -2.92609305    -1.75143790    -0.30286820
C     -1.45490305    -2.11661331    -0.02781265
C     -0.65545792    -3.26284752    -0.47988096
O     -1.01823373    -3.09681091     0.89369823
H      0.74462569     1.60416157     0.49847400
H     -2.99458456     0.43473165     0.30380753
H     -2.56009218     0.18898261    -1.39673976
H     -3.57216623    -1.97027483     0.54988844
H     -3.36347599    -2.18276474    -1.20516432
H     -1.14752967    -4.08436914    -0.99977136
H      0.40006927    -3.11971403    -0.70487640
      16
Molecule       4173 -1502.23633349   ON=C1CNC11CC1
O     -0.11789320     1.30275158     0.06763932
N      0.00959613    -0.09431895     0.19165043
C     -1.10671000    -0.66541134     0.02608003
C     -2.53923502    -0.27779887    -0.27871835
N     -2.88351702    -1.73948074    -0.35270704
C     -1.50322523    -2.09772103     0.04862863
C     -0.73611023    -3.29237811    -0.44068626
C     -1.09281188    -3.16845663     1.02286817
H      0.78712117     1.60212192     0.20485818
H     -3.02830288     0.28120442     0.52728168
H     -2.69664649     0.25444348    -1.22192951
H     -3.56295990    -1.99786719     0.35633001
H     -1.28893391    -4.00972295    -1.03754517
H      0.29526299    -3.13616840    -0.73756498
H     -0.31057742    -2.92708696     1.73449004
H     -1.87643315    -3.81421197     1.40764025
      15
Molecule       4174 -1437.71267234   ON=C1COC11CC1
O     -0.12210822     1.32681543     0.05953495
N      0.02604379    -0.06443012     0.20063380
C     -1.08113302    -0.65238379     0.04494026
C     -2.52459997    -0.31587079    -0.24831727
O     -2.85071907    -1.73111697    -0.19252014
C     -1.48597922    -2.07773266     0.08708573
C     -0.82193917    -3.30109936    -0.46431553
C     -1.09571850    -3.17937043     1.02288021
H      0.77674506     1.64385822     0.19907469
H     -3.04336132     0.26466698     0.52287483
H     -2.71991455     0.12085903    -1.23421499
H     -1.45315521    -3.97270953    -1.03597521
H      0.19797033    -3.20440055    -0.82028774
H     -0.26539237    -2.99837849     1.69673655
H     -1.90753472    -3.77068407     1.43225972
      17
Molecule       4175 -1627.25441749   CC1C2CC2C1=NO
C     -0.09048142     1.61805937    -0.01135743
C      0.06210350     0.10073982    -0.00148914
C      0.71567694    -0.62192375    -1.20398091
C      2.16250137    -0.26776875    -1.32610374
C      1.75839686    -1.27956127    -0.27008703
C      1.12558098    -0.57371853     0.87416412
N      1.34028662    -0.68770980     2.11796785
O      0.43801354     0.11388791     2.85594306
H      0.85089487     2.11963600    -0.25420184
H     -0.83573756     1.92532435    -0.75288084
H     -0.41337490     1.97004335     0.97149266
H     -0.90190859    -0.36356609     0.23968349
H      0.16803294    -1.09396489    -2.00960384
H      2.67771811    -0.69815283    -2.17915215
H      2.53262752     0.71053923    -1.03447854
H      2.15071727    -2.28794150    -0.26092018
H      0.70597172    -0.06863664     3.76243213
      16
Molecule       4176 -1499.19856015   CC1C2NC2C1=NO
C     -0.04541177     1.60820441    -0.05433153
C      0.04174157     0.08841674     0.00527141
C      0.69976087    -0.67192308    -1.17316299
N      2.09692543    -0.21040471    -1.24511033
C      1.72411080    -1.28691356    -0.26692739
C      1.10756749    -0.58135608     0.89148510
N      1.33541887    -0.69536815     2.13101351
O      0.44184500     0.09722206     2.88152448
H      0.91696171     2.03181921    -0.35017236
H     -0.80221464     1.92398644    -0.78051464
H     -0.31836358     2.01010352     0.92456188
H     -0.93156178    -0.35224114     0.25216427
H      0.20217607    -1.10903157    -2.02936227
H      2.53390843    -0.68626447    -2.03520133
H      2.20798783    -2.25392542    -0.29072995
H      0.72709921    -0.07894002     3.78434909
      15
Molecule       4177 -1436.32211135   CC1C2OC2C1=NO
C     -0.04657853     1.60099666    -0.06246335
C      0.02542186     0.08086774     0.00890524
C      0.70694554    -0.67268252    -1.16360213
O      2.06307208    -0.23839652    -1.21404593
C      1.71982225    -1.27795368    -0.26869695
C      1.09256444    -0.58523538     0.89926975
N      1.33217554    -0.69470934     2.13662091
O      0.44849806     0.09335975     2.89597065
H      0.92293589     2.01191196    -0.35441373
H     -0.79478082     1.92044036    -0.79551489
H     -0.31964279     2.01436339     0.91146793
H     -0.95279239    -0.35439955     0.24678233
H      0.26529993    -1.06361568    -2.07241468
H      2.27010129    -2.20797752    -0.32108456
H      0.74404432    -0.08006249     3.79638820
      16
Molecule       4178 -1500.25905115   CC1N2CC2C1=NO
C     -0.17466244     1.60363790     0.02535114
C      0.06875432     0.10478074     0.02576402
N      0.69088393    -0.52373365    -1.21453972
C      2.06850988    -0.03045364    -1.29766787
C      1.78894454    -1.11808183    -0.32422347
C      1.14369984    -0.55061255     0.88263607
N      1.34012637    -0.77825463     2.11269002
O      0.40289985    -0.07670520     2.89983745
H      0.74341683     2.18213637    -0.10462482
H     -0.86659295     1.86991555    -0.78006046
H     -0.61956546     1.89737306     0.97973680
H     -0.87852981    -0.41691469     0.20250859
H      2.56292412    -0.31822874    -2.22077242
H      2.32145636     0.96375455    -0.94113959
H      2.15909092    -2.12958217    -0.44288914
H      0.64743968    -0.34455747     3.79195344
      15
Molecule       4179 -1441.32461684   ON=C1C2CC2C1O
O     -0.20824234     1.31011627     0.12234389
N      0.02967896    -0.08591694    -0.01310651
C     -1.07656457    -0.70153042     0.02434958
C     -1.43459515    -2.13669806    -0.07374496
C     -2.29128926    -2.49481094     1.12952237
C     -2.93363545    -1.73966811     0.01451401
C     -2.54194888    -0.25857225     0.07769707
O     -2.99084446     0.45086512     1.20511642
H      0.68322330     1.67191117     0.08907342
H     -0.95255203    -2.88743753    -0.68526742
H     -2.55237694    -3.54609797     1.19368777
H     -2.11870371    -2.01007831     2.08439188
H     -3.75714975    -2.13523597    -0.56452487
H     -2.79635241     0.25848023    -0.86017641
H     -2.43118417     1.23356275     1.27317340
      14
Molecule       4180 -1312.51386561   ON=C1C2NC2C1O
O     -0.06516989     1.33675768    -0.04637195
N      0.06198125    -0.06033447    -0.07359400
C     -1.06316829    -0.62856168     0.03832419
C     -1.42077430    -2.07064485    -0.03699227
N     -2.30883728    -2.31762133     1.15065618
C     -2.87783812    -1.71665534    -0.07016050
C     -2.55936568    -0.20800520     0.06837371
O     -3.07486950     0.44921851     1.18338339
H      0.84815085     1.62552900    -0.14876224
H     -0.88593400    -2.88190895    -0.51106885
H     -2.53990722    -3.31070502     1.14727814
H     -3.68819862    -2.18540261    -0.61295583
H     -2.81711717     0.37799049    -0.81800787
H     -2.90867483    -0.13818856     1.93343612
      13
Molecule       4181 -1248.37047519   ON=C1C2OC2C1O
O     -0.04973105     1.33578227    -0.04000509
N      0.06216286    -0.05889964    -0.06648384
C     -1.06842650    -0.61930035     0.02833247
C     -1.43353243    -2.06490718    -0.02335953
O     -2.29401149    -2.29082467     1.12437927
C     -2.87321270    -1.71674546    -0.05034170
C     -2.56633997    -0.20040947     0.04701906
O     -3.08609058     0.47816998     1.14825058
H      0.86824045     1.61748668    -0.12662290
H     -0.90161648    -2.91614249    -0.42555779
H     -3.70820544    -2.23277778    -0.50829159
H     -2.82989976     0.36589330    -0.85096258
H     -2.89468600    -0.07166144     1.91936230
      17
Molecule       4182 -1628.06892478   ON=C1CC2CCC12
O     -0.06170190     1.34218521     0.32583438
N      0.05670248    -0.06159855     0.37859143
C     -1.01909991    -0.61852937     0.00904273
C     -2.40232023    -0.15191470    -0.40993704
C     -2.81919870    -1.64819079    -0.52965195
C     -2.57277245    -2.28344265    -1.92345615
C     -1.13928910    -2.71564543    -1.48937150
C     -1.36525730    -2.08574555    -0.07932005
H      0.80100030     1.62898121     0.64358624
H     -2.91304739     0.39853535     0.38722710
H     -2.45677425     0.44951384    -1.32293065
H     -3.71911902    -1.94488231     0.00800851
H     -3.22985255    -3.12881092    -2.14102860
H     -2.63036500    -1.58668704    -2.76462333
H     -1.01180232    -3.79971903    -1.44656946
H     -0.30635840    -2.29521197    -2.05703872
H     -1.14101476    -2.70675202     0.78862481
      15
Molecule       4183 -1437.40644771   ON=C1CC2COC12
O     -0.19610717     1.28918841    -0.25516698
N     -0.05139767    -0.10462230    -0.18725924
C     -1.15875245    -0.66741225     0.05578840
C     -2.57579056    -0.22481698     0.38845367
C     -2.92849427    -1.71922143     0.66182269
C     -3.34687921    -2.51344830    -0.58456671
O     -1.96958085    -2.76682305    -0.95388800
C     -1.47461349    -2.13436608     0.24999878
H      0.70530805     1.58049391    -0.43150242
H     -2.61825221     0.42221651     1.26987660
H     -3.13276736     0.26149234    -0.41828598
H     -3.38772905    -1.96368443     1.61704164
H     -3.87608965    -3.45143673    -0.37496121
H     -3.89249298    -1.95864848    -1.35787286
H     -0.77952720    -2.76775864     0.80531063
      15
Molecule       4184 -1439.31282148   ON=C1CC2OCC12
O     -0.09954711     1.36392960     0.19255249
N      0.05301766    -0.03083747     0.27233456
C     -1.02528079    -0.62251437    -0.02790924
C     -2.44734374    -0.20884073    -0.37818910
C     -2.80229113    -1.72007258    -0.43393392
O     -2.64373905    -2.28210285    -1.74826193
C     -1.30443937    -2.74048918    -1.45140092
C     -1.33430557    -2.10209264    -0.04301645
H      0.77179570     1.67979333     0.45507482
H     -2.93538043     0.34609281     0.43052862
H     -2.58739092     0.33294438    -1.31670693
H     -3.70517683    -2.06679850     0.07261370
H     -1.25651526    -3.83624340    -1.43609595
H     -0.55777674    -2.35285326    -2.15276959
H     -1.02948002    -2.71096597     0.80646641
      16
Molecule       4185 -1498.10104609   ON=C1CN2CCC12
O     -0.02835472     1.36677914     0.32617496
N      0.09940038    -0.03358037     0.33754679
C     -0.99031334    -0.58789571     0.01431031
C     -2.40655035    -0.17242306    -0.32987319
N     -2.80398380    -1.61850682    -0.42125112
C     -2.63760069    -2.16870033    -1.80924797
C     -1.21947317    -2.71060739    -1.48826979
C     -1.37109790    -2.04347792    -0.09783745
H      0.84857310     1.65421099     0.60245225
H     -2.92803394     0.35729945     0.47488442
H     -2.52966131     0.40221703    -1.25554804
H     -3.38585853    -2.93322911    -2.03558787
H     -2.68277038    -1.40305134    -2.59183506
H     -1.15958470    -3.79932675    -1.43628283
H     -0.39709044    -2.34234747    -2.10391997
H     -1.20135693    -2.66754441     0.78346055
      17
Molecule       4186 -1627.00215868   CC1C2CC(=NO)C12
C     -0.01411090     1.55996152    -0.00870479
C      0.11598951     0.05268859    -0.07282527
C      0.72874709    -0.72936066    -1.19365979
C      1.95185370    -0.00938129    -1.79598840
C      2.56528323    -0.03557697    -0.39986736
N      3.70278526     0.22631759     0.09413274
O      4.54825902     0.80098108    -0.87989116
C      1.39480779    -0.72009123     0.21112196
H      0.87323295     2.07007296    -0.39088399
H     -0.87714202     1.90101012    -0.59106630
H     -0.15856969     1.88752358     1.02613297
H     -0.74029136    -0.46784970     0.35369169
H      0.21585525    -1.55644849    -1.66795300
H      2.53028598    -0.63624462    -2.48064926
H      1.78806546     0.96331863    -2.26788714
H      5.36524265     0.92541303    -0.38585762
H      1.44181615    -1.49088310     0.96995460
      16
Molecule       4187 -1499.32657208   CC1C2N1CC2=NO
C     -0.05776004     1.56189473     0.02916933
C      0.09350761     0.06222747    -0.09136466
C      0.61277283    -0.66539063    -1.28402869
N      1.35144536    -0.68506916     0.07300065
C      2.45486512     0.13848657    -0.55562070
C      1.75298687     0.05937110    -1.89433002
N      2.04521560     0.26064790    -3.11035154
O      3.29525446     0.89901495    -3.21885687
H      0.63539882     2.11725244    -0.60487304
H     -1.07219868     1.84735660    -0.26656844
H      0.08807750     1.88056521     1.06705130
H     -0.70464910    -0.48534123     0.40841399
H      0.12276420    -1.53813325    -1.70138478
H      2.62064201     1.11896227    -0.10268324
H      3.39252736    -0.42300747    -0.54829434
H      3.40811033     0.96278128    -4.17318546
      15
Molecule       4188 -1440.49755936   ON=C1CC2C(O)C12
O     -0.16805084     1.32800540    -0.01617637
N      0.00452461    -0.07165919     0.02043222
C     -1.11319671    -0.66345244    -0.05611531
C     -2.57711636    -0.24511187    -0.04429003
C     -2.93541251    -1.74021985     0.07630151
C     -2.38507354    -2.49834328    -1.07398047
O     -2.36886288    -1.91535589    -2.34173374
C     -1.41335455    -2.11679061     0.02551199
H      0.73724218     1.64351578     0.07379065
H     -2.81285138     0.33550294     0.85132846
H     -2.95405624     0.27219306    -0.92811118
H     -3.69845996    -2.14432994     0.72877078
H     -2.62751650    -3.56235240    -1.06716642
H     -1.52541831    -2.12234909    -2.75782929
H     -0.84464055    -2.85768934     0.57353642
      15
Molecule       4189 -1517.35931169   ON=C1C=CC2CC12
O     -0.09068491     1.33253543     0.01260639
N      0.03496019    -0.06719362     0.04186807
C     -1.10945709    -0.63957890    -0.00070188
C     -2.46153104    -0.06462734    -0.03488906
C     -3.37468931    -1.04806112     0.03672467
C     -2.73801864    -2.39724739     0.07095967
C     -1.95117492    -2.76188923    -1.17364041
C     -1.24572283    -2.12924012     0.01118884
H      0.82767224     1.61799214     0.05939830
H     -2.65180379     0.99440076    -0.12693609
H     -4.44933600    -0.90666932     0.03012257
H     -3.16189838    -3.18963536     0.67678360
H     -1.74739770    -3.81319147    -1.34821777
H     -2.10872641    -2.16886944    -2.06777124
H     -0.52341682    -2.72082337     0.55778687
      14
Molecule       4190 -1389.21121046   ON=C1C=CC2NC12
O     -0.08275666     1.32126108    -0.00636891
N      0.02772238    -0.07479879     0.03378229
C     -1.11968151    -0.63868736    -0.00126629
C     -2.47448201    -0.06880797    -0.03468762
C     -3.38778756    -1.05052090     0.04769456
C     -2.72670994    -2.39131597     0.08996375
N     -1.96427124    -2.67376411    -1.16069148
C     -1.26466103    -2.12777044     0.03658087
H      0.83867267     1.59943269     0.02561798
H     -2.66617317     0.98936826    -0.13567235
H     -4.46238382    -0.91587683     0.04105256
H     -3.15704209    -3.21818678     0.64341250
H     -1.76593463    -3.67374833    -1.19809639
H     -0.52381643    -2.73439390     0.54175978
      13
Molecule       4191 -1325.65140385   ON=C1C=CC2OC12
O     -0.07533847     1.31609027    -0.00771027
N      0.02338985    -0.07466902     0.03355804
C     -1.12568604    -0.63505910    -0.00139295
C     -2.48176290    -0.06606092    -0.03343126
C     -3.39299244    -1.04972757     0.05205705
C     -2.71691945    -2.38770169     0.08689839
O     -1.95423449    -2.66401559    -1.10721782
C     -1.26855826    -2.12679129     0.03640597
H      0.84761278     1.59106373     0.02538044
H     -2.67472499     0.99209507    -0.13507889
H     -4.46797396    -0.92207220     0.05719461
H     -3.16137468    -3.25228075     0.56910668
H     -0.50057612    -2.75331399     0.47607077
      14
Molecule       4192 -1391.15523479   ON=C1C=CN2CC12
O     -0.09357621     1.33718991     0.04412395
N      0.04259459    -0.06113366     0.01139830
C     -1.10255352    -0.63206150    -0.03430406
C     -2.46227246    -0.09055092    -0.03045891
C     -3.32056114    -1.12332223     0.01728136
N     -2.70088735    -2.40543565     0.11174260
C     -2.00621551    -2.77158105    -1.14533712
C     -1.25513873    -2.11889924    -0.02836342
H      0.82274815     1.62830513     0.09432313
H     -2.70426183     0.95977718    -0.07333131
H     -4.40268709    -1.09185737    -0.00981045
H     -1.87728152    -3.83728688    -1.30757157
H     -2.23391599    -2.17979585    -2.02691285
H     -0.57452062    -2.71825178     0.56532377
      17
Molecule       4193 -1649.33647570   ON=C1CCC2CC12
O     -0.10643891     1.31772362    -0.03635152
N      0.02083482    -0.08773008    -0.04718805
C     -1.11753238    -0.65360730     0.04108163
C     -2.48264364    -0.00954285     0.18929337
C     -3.35799194    -1.09870359     0.86039173
C     -2.65862969    -2.42599071     0.57823706
C     -2.29150864    -2.72579436    -0.84407418
C     -1.24848081    -2.12852488     0.09050541
H      0.81358837     1.60041084    -0.05810322
H     -2.41672197     0.91238328     0.76984519
H     -2.86802323     0.27590643    -0.79666350
H     -3.38998095    -0.93437453     1.94283216
H     -4.39212738    -1.08167185     0.50128235
H     -2.84102016    -3.25762853     1.24931666
H     -2.14717645    -3.76524719    -1.11663853
H     -2.69256955    -2.10888634    -1.64190328
H     -0.38552702    -2.72204449     0.36272618
      16
Molecule       4194 -1524.50476201   ON=C1CCC2NC12
O     -0.09205165     1.31559908    -0.03586013
N      0.02267695    -0.08685821    -0.03532887
C     -1.11818701    -0.64587856     0.04400074
C     -2.49403960    -0.02168032     0.16585486
C     -3.35839559    -1.10803899     0.86068760
C     -2.62612995    -2.41798424     0.60588963
N     -2.30339042    -2.62280995    -0.81542789
C     -1.25006078    -2.12110380     0.11903470
H      0.82973949     1.59279543    -0.06079931
H     -2.45368422     0.91999831     0.71589182
H     -2.87455600     0.20363333    -0.83526191
H     -3.40238340    -0.92905621     1.94061165
H     -4.38515706    -1.12752925     0.48441865
H     -2.82787570    -3.28148821     1.23170390
H     -2.12978592    -3.61213413    -0.97925853
H     -0.38534935    -2.73634866     0.33390622
      15
Molecule       4195 -1462.41897515   ON=C1CCC2OC12
O     -0.08710736     1.31265906    -0.06632255
N      0.02008756    -0.08583166    -0.05255319
C     -1.12156736    -0.63912490     0.05369217
C     -2.49558568    -0.01280184     0.18885407
C     -3.37068298    -1.11366940     0.84741874
C     -2.62086286    -2.41080784     0.59552903
O     -2.26707334    -2.60428535    -0.77412969
C     -1.25342749    -2.11457901     0.13289187
H      0.83464906     1.58758826    -0.11772293
H     -2.44916808     0.90867972     0.77228498
H     -2.87169066     0.25647156    -0.80300141
H     -3.45205795    -0.95331121     1.92828921
H     -4.38607055    -1.14305138     0.44217791
H     -2.86238795    -3.31365717     1.15110097
H     -0.39075555    -2.75348601     0.28512471
      15
Molecule       4196 -1454.95914258   ON=C1COC2CC12
O     -0.15832169     1.31077745    -0.07332659
N      0.00714558    -0.08927139    -0.10903262
C     -1.11578864    -0.67127561     0.03174812
C     -2.47557605    -0.03279175     0.23653447
O     -3.34894110    -1.07358926     0.67343512
C     -2.72104757    -2.31932533     0.51207674
C     -2.31313790    -2.72998343    -0.86760173
C     -1.27947108    -2.13746721     0.09861288
H      0.74831989     1.62550646    -0.15056595
H     -2.43784874     0.75605214     0.99507675
H     -2.84092042     0.42207568    -0.69477913
H     -3.04629770    -3.04633463     1.24671103
H     -2.21619026    -3.79082685    -1.07064994
H     -2.64167978    -2.13188283    -1.71053449
H     -0.46150869    -2.75036086     0.45246491
      15
Molecule       4197 -1488.96011565   ON=C1C2CC1C=C2
O     -0.12060554     1.35059141     0.02292946
N      0.02857206    -0.05807593     0.02505194
C     -1.08812879    -0.63724549     0.04973665
C     -2.59941311    -0.33451791    -0.01459640
C     -2.62292896    -1.56291546    -0.99942216
C     -1.51944503    -2.10928257    -0.01967224
C     -2.32971724    -2.17398633     1.28691090
C     -3.02338029    -1.02909827     1.29008884
H      0.79651178     1.64379657     0.00630399
H     -3.00017540     0.64291698    -0.26628621
H     -3.55656709    -2.12943111    -1.03961908
H     -2.24139121    -1.32898062    -1.99763899
H     -0.83841090    -2.91653714    -0.27696239
H     -2.27977719    -2.95979433     2.02641238
H     -3.69425820    -0.62393129     2.03350985
      14
Molecule       4198 -1360.93626129   ON=C1C2NC1C=C2
O     -0.12399289     1.34542239     0.07906925
N      0.02512103    -0.06073946     0.05072841
C     -1.08771536    -0.63940048     0.01369638
C     -2.61004055    -0.37763536    -0.04968735
N     -2.59958163    -1.55586187    -0.99195317
C     -1.56004761    -2.10090129    -0.04552389
C     -2.30061416    -2.15170949     1.30819017
C     -2.99537543    -1.00506910     1.30527427
H      0.79292937     1.64010326     0.08440143
H     -3.05681926     0.55638529    -0.37922821
H     -3.47172721    -2.08619950    -0.91704654
H     -0.93730222    -2.93131242    -0.36985185
H     -2.19168124    -2.90143613     2.07833165
H     -3.61107728    -0.55848126     2.07244454
      13
Molecule       4199 -1294.60411785   ON=C1C2OC1C=C2
O     -0.10055628     1.36275907     0.03648404
N      0.04994758    -0.04288893     0.03550258
C     -1.06387705    -0.62216227     0.06700762
C     -2.58509517    -0.38383908    -0.01001677
O     -2.59268321    -1.54339244    -0.91426342
C     -1.55504918    -2.07135340    -0.01738040
C     -2.32071716    -2.16956071     1.31201299
C     -3.01543968    -1.02524686     1.31715363
H      0.81491657     1.65948264    -0.00372123
H     -3.05819803     0.51430468    -0.39552247
H     -0.97734843    -2.90427141    -0.40897706
H     -2.25244801    -2.95930784     2.04469052
H     -3.68098155    -0.60484908     2.05573107
      17
Molecule       4200 -1635.88267269   ON=C1C2CC1CC2
O     -0.11880246     1.35677979    -0.02289102
N      0.03815911    -0.05187941    -0.00092745
C     -1.08010237    -0.63186251     0.07099722
C     -2.56749472    -0.30781424     0.02210521
C     -2.63434360    -1.56277668    -0.91552319
C     -1.48385942    -2.09300921     0.00839217
C     -2.22615071    -2.25268013     1.35773774
C     -3.04047532    -0.90906097     1.36814343
H      0.79498325     1.65481632    -0.08293997
H     -2.94110496     0.66943635    -0.27184393
H     -3.57010454    -2.13001487    -0.91769821
H     -2.30053085    -1.35331079    -1.93266851
H     -0.79407272    -2.87527933    -0.30092459
H     -2.87115129    -3.13579648     1.36258517
H     -1.53602718    -2.33044340     2.20122166
H     -2.78658812    -0.27141795     2.21809376
H     -4.12155251    -1.07349042     1.37682130
      15
Molecule       4201 -1440.75923081   ON=C1C2CC1OC2
O     -0.10591563     1.35295767     0.04384588
N      0.03690838    -0.05061688    -0.00745401
C     -1.08418581    -0.62431740    -0.05253103
C     -1.50686345    -2.08556565     0.01029122
C     -2.61052898    -1.55654452     0.99866558
C     -2.58264492    -0.34259366     0.02523152
O     -3.07238194    -0.90604064    -1.20396007
C     -2.33412429    -2.15430618    -1.28766045
H      0.81175017     1.64576649     0.06171600
H     -0.82390336    -2.89886105     0.24146529
H     -3.55114515    -2.11108257     1.04403522
H     -2.21950317    -1.33300439     1.99183947
H     -3.03161577     0.62725394     0.21357608
H     -1.71630194    -2.16369170    -2.19184544
H     -3.03220458    -2.99842409    -1.31404068
      16
Molecule       4202 -1508.65199030   ON=C1C2CCC1N2
O     -0.10015762     1.37067260     0.09362270
N      0.06384177    -0.03618856     0.03042612
C     -1.05094178    -0.61354963    -0.10976703
C     -2.54266403    -0.32468101    -0.02866308
C     -3.07591662    -0.92219004    -1.34492854
C     -2.26279728    -2.26316532    -1.34285400
C     -1.48862946    -2.06177304    -0.02580828
N     -2.62112454    -1.55976799     0.86725706
H      0.80936439     1.67019609     0.19588054
H     -2.95220030     0.61240136     0.34016070
H     -4.15355843    -1.08801977    -1.29023754
H     -2.85610930    -0.28797338    -2.20647268
H     -2.90726036    -3.14264021    -1.28889451
H     -1.59586513    -2.36178534    -2.20218182
H     -0.84981870    -2.86044646     0.34580546
H     -2.20453789    -1.30572362     1.76460979
      15
Molecule       4203 -1443.34331480   ON=C1C2CCC1O2
O     -0.09350373     1.37164034     0.02071198
N      0.06336845    -0.03139319    -0.00411395
C     -1.05172281    -0.61174166    -0.07387902
C     -2.54811438    -0.35383888    -0.00057819
C     -3.05305244    -0.90348295    -1.35336126
C     -2.23798336    -2.24356832    -1.35779503
C     -1.51060823    -2.05182482    -0.00760409
O     -2.60063995    -1.55537147     0.84842056
H      0.81820520     1.67252045     0.10029074
H     -2.99369986     0.53590953     0.43681268
H     -4.13224147    -1.06720502    -1.32953281
H     -2.81214444    -0.24561864    -2.19182593
H     -2.87938348    -3.12674217    -1.33404264
H     -1.54680700    -2.32854170    -2.19981177
H     -0.92411310    -2.86105337     0.42185111
      14
Molecule       4204 -1352.52951694   ON=C1C2C3C1CN23
O     -0.18731626     1.33002121    -0.06205509
N     -0.02780599    -0.07367287    -0.09247138
C     -1.14852301    -0.65777691    -0.03562465
C     -1.49706207    -2.09416277     0.10453199
C     -2.75222109    -1.71182594     0.82734758
C     -2.61176852    -0.27942189     0.15636658
C     -3.24978993    -0.95595882    -1.07365922
N     -2.86164357    -2.30436289    -0.51871767
H      0.72593577     1.63350037    -0.09800731
H     -0.86219654    -2.96128821     0.20944892
H     -3.20654945    -2.08903080     1.73333163
H     -2.89873009     0.69351423     0.54229233
H     -4.34073484    -0.90131486    -1.08775116
H     -2.84255188    -0.71861924    -2.06191599
      15
Molecule       4205 -1480.47995269   ON=C1C2C3CC1C23
O     -0.18541757     1.33238786     0.01754889
N     -0.01924208    -0.07426634     0.09041361
C     -1.14250222    -0.65812243     0.09165915
C     -1.49793151    -2.09445099     0.00740096
C     -2.88850730    -2.22291270     0.67184558
C     -3.26770189    -0.84276789     1.21408847
C     -2.60528502    -0.27256104    -0.07826024
C     -2.78529094    -1.71343453    -0.73173725
H      0.72814467     1.63563275     0.00864632
H     -0.85632285    -2.94882321    -0.15243141
H     -3.23234568    -3.19502278     1.00206245
H     -4.35171975    -0.70030367     1.20541618
H     -2.85265262    -0.51565318     2.17306984
H     -2.88722829     0.68577616    -0.50137497
H     -3.15852307    -2.04880717    -1.68722657
      14
Molecule       4206 -1360.14120680   ON=C1C2C3CC1N23
O     -0.16740285     1.32849602     0.01542782
N     -0.00390305    -0.07176796     0.08930519
C     -1.12828910    -0.65191172     0.12438949
C     -1.50484224    -2.07545854     0.05426719
C     -2.85961391    -2.18536278     0.70040387
C     -3.28266573    -0.82216666     1.22640583
C     -2.58507619    -0.29396988    -0.04808183
N     -2.77635497    -1.71493416    -0.71197813
H      0.74436944     1.63223783    -0.04553527
H     -0.89904701    -2.93386181    -0.20362840
H     -3.27727114    -3.15728042     0.93993505
H     -4.36750129    -0.70675083     1.16140501
H     -2.92186065    -0.47203650     2.19742371
H     -2.89537330     0.60631546    -0.56915978
      13
Molecule       4207 -1282.88914358   ON=C1C2C3OC1C23
O     -0.19030605     1.32835082     0.00571678
N     -0.00889272    -0.07246833     0.07442705
C     -1.12291718    -0.66987925     0.09715099
C     -1.48194215    -2.10504096     0.00187002
C     -2.89454659    -2.15227567     0.62842282
O     -3.19175467    -0.86611403     1.17101221
C     -2.60197293    -0.31065528    -0.04309569
C     -2.76765515    -1.70293270    -0.77493037
H      0.71902233     1.64492897     0.00495473
H     -0.85018010    -2.97068171    -0.13329310
H     -3.32115917    -3.03589882     1.08404663
H     -2.96724580     0.67167415    -0.32121258
H     -3.14579476    -2.01700356    -1.73648997
      12
Molecule       4208 -1338.58123646   FC1=CC=CC=C1
F      0.00181231     0.01855269     0.00367868
C     -0.01635610     1.35666805     0.01062256
C     -1.23913981     2.01334127     0.03029401
C     -1.24961486     3.40614168     0.03741657
C     -0.05389980     4.12181117     0.02499116
C      1.16080270     3.43903594     0.00530101
C      1.18814599     2.04646579    -0.00204882
H     -2.15484102     1.43393685     0.03965471
H     -2.19867176     3.93134756     0.05276047
H     -0.06861890     5.20589803     0.03062580
H      2.09524864     3.98994552    -0.00444999
H      2.11923873     1.49226402    -0.01729739
      11
Molecule       4209 -1218.67484459   FC1=CC=NC=C1
F      0.00176256     0.02049885     0.00339582
C     -0.01629294     1.35140158     0.01063492
C     -1.22849555     2.02429812     0.03041668
C     -1.18277416     3.41574465     0.03712136
N     -0.05398273     4.13008664     0.02575567
C      1.09376902     3.44678800     0.00678932
C      1.17721185     2.05710529    -0.00164145
H     -2.16506763     1.48066669     0.04010501
H     -2.10972560     3.98366596     0.05252910
H      2.00497178     4.03977798    -0.00230839
H      2.12817988     1.53920845    -0.01710802
      11
Molecule       4210 -1216.84377196   FC1=CN=CC=C1
F     -0.00369217     0.02182510     0.00372743
C     -0.00693366     1.35644698     0.01046901
C     -1.21843454     2.03817377     0.02997964
N     -1.28593513     3.36941858     0.03756279
C     -0.13737258     4.05127706     0.02574168
C      1.11610122     3.44398057     0.00605406
C      1.18954595     2.05498072    -0.00190178
H     -2.15099760     1.47998907     0.03955491
H     -0.22297432     5.13453114     0.03232252
H      2.01784790     4.04592806    -0.00289010
H      2.13283971     1.52128722    -0.01710412
      10
Molecule       4211 -1099.15562607   FC1=CN=CC=N1
F      0.00294429     0.04696899     0.00349440
C     -0.01074949     1.37315933     0.01031751
C     -1.23978093     2.03731546     0.03039994
N     -1.28557246     3.36457322     0.03773678
C     -0.11212359     4.00753971     0.02504648
C      1.09638812     3.32162595     0.00517106
N      1.14895808     1.98404116    -0.00232440
H     -2.17273436     1.48202508     0.04029555
H     -0.14044794     5.09276902     0.03090915
H      2.04520782     3.85046943    -0.00505024
      10
Molecule       4212 -1096.65813838   FC1=CN=CN=C1
F      0.00176452     0.02174094     0.00342568
C     -0.01629352     1.35197914     0.01073929
C     -1.21718714     2.04611708     0.03013361
N     -1.23779791     3.37941917     0.03749137
C     -0.05212278     3.99097931     0.02520972
N      1.14971618     3.41200381     0.00645697
C      1.16531068     2.07863263    -0.00083513
H     -2.16562108     1.51466749     0.03971379
H     -0.06687041     5.07732774     0.03125362
H      2.12782243     1.57326599    -0.01609420
      11
Molecule       4213 -1223.09000122   FC1=NC=CC=C1
F     -0.00197729     0.04623247     0.00372624
C     -0.01495893     1.37699284     0.01068546
N     -1.19838789     1.94443127     0.02919981
C     -1.22505723     3.28362653     0.03632046
C     -0.08226333     4.07289616     0.02519208
C      1.15840981     3.43518273     0.00554343
C      1.20562565     2.04848008    -0.00209499
H     -2.21241274     3.73747998     0.05167583
H     -0.16161180     5.15332405     0.03170651
H      2.07774725     4.01094200    -0.00371991
H      2.13496760     1.49330203    -0.01722136
      10
Molecule       4214 -1106.09964585   FC1=NC=CC=N1
F      0.00105222     0.07471480     0.00348650
C     -0.01684460     1.39268005     0.01071773
N     -1.21793514     1.94393528     0.02956228
C     -1.22291555     3.27945827     0.03643076
C     -0.05266019     4.02981470     0.02457695
C      1.13753932     3.31168056     0.00492683
N      1.16883008     1.97651835    -0.00229112
H     -2.20038358     3.75512826     0.05195999
H     -0.06735378     5.11187478     0.03030034
H      2.10172626     3.81385864    -0.00545512
      10
Molecule       4215 -1099.15562607   FC1=NC=CN=C1
F      0.00007032     0.04698514     0.00376431
C     -0.02225274     1.37305742     0.01076905
N     -1.19812567     1.95206166     0.02907491
C     -1.18189475     3.29058551     0.03564637
C      0.00755221     4.00922832     0.02374053
N      1.19803273     3.39852660     0.00506658
C      1.18829742     2.07051092    -0.00154226
H     -2.14472934     3.79333745     0.05077040
H      0.00639853     5.09482832     0.02927120
H      2.13598936     1.54088908    -0.01664459
      10
Molecule       4216 -1104.89169012   FC1=NC=NC=C1
F     -0.00884809     0.05153731     0.00397922
C     -0.01316352     1.37478357     0.01057414
N     -1.18900564     1.96015092     0.02923250
C     -1.16344130     3.29759127     0.03554386
N     -0.08732104     4.07899115     0.02498102
C      1.09011509     3.44096815     0.00604936
C      1.19786982     2.05853417    -0.00224142
H     -2.13011006     3.79409741     0.05090007
H      1.98089586     4.06397104    -0.00279115
H      2.14685771     1.53918859    -0.01751960
       9
Molecule       4217  -989.49897387   FC1=NC=NC=N1
F      0.00092998     0.08238149     0.00330669
C     -0.01684905     1.39276919     0.01072129
N     -1.21145032     1.95898920     0.02967416
C     -1.16014481     3.29182490     0.03620712
N     -0.05268737     4.03400580     0.02545865
C      1.07449715     3.32231152     0.00656613
N      1.16194643     1.99136887    -0.00178153
H     -2.11217147     3.81644440     0.05171549
H      2.01193728     3.87270833    -0.00292913
       9
Molecule       4218  -957.88316429   FC1=CN=CN=N1
F      0.00134657     0.05878817     0.00378664
C     -0.02270666     1.37940180     0.01042822
C     -1.25016819     2.05008623     0.03043306
N     -1.25849090     3.37023617     0.03734648
C     -0.04664028     3.94701583     0.02408803
N      1.12948974     3.32972804     0.00520040
N      1.13537197     1.99363770    -0.00181440
H     -2.19308137     1.51009034     0.04042967
H     -0.01013261     5.03143071     0.02916419
       9
Molecule       4219  -960.93348782   FC1=CN=NC=N1
F      0.00592061     0.04420677     0.00311026
C     -0.00110185     1.36251728     0.01054688
C     -1.22117027     2.04806149     0.03039487
N     -1.23784801     3.37212687     0.03773526
N     -0.07739759     4.03424360     0.02572050
C      1.04221054     3.32023018     0.00665984
N      1.14642237     1.98169205    -0.00166110
H     -2.17365412     1.52970930     0.04024986
H      1.96852685     3.88645084    -0.00233666
       8
Molecule       4220  -803.80825433   FC1=CN=NN=N1
F      0.00228678     0.04473898     0.00317608
C     -0.02525812     1.35800128     0.01072152
C     -1.23834318     2.04265874     0.03055777
N     -1.21826934     3.36217779     0.03744980
N     -0.03616720     3.98765632     0.02510977
N      1.08962032     3.32532960     0.00650879
N      1.11982055     1.98688875    -0.00114233
H     -2.20034325     1.54018648     0.04061125
       9
Molecule       4221  -961.03828190   FC1=NC=CN=N1
F     -0.00304432     0.08481888     0.00377369
C     -0.02893672     1.39771245     0.01062638
N     -1.22998486     1.95518562     0.02957528
C     -1.19989910     3.28178943     0.03609054
C      0.01635413     3.96525021     0.02344836
N      1.17628273     3.31328445     0.00463334
N      1.15997922     1.98446242    -0.00204882
H     -2.15296653     3.80416070     0.05149352
H      0.07326801     5.04784856     0.02832054
       8
Molecule       4222  -826.43687329   FC1=NC=NN=N1
F     -0.00224091     0.08281903     0.00400358
C     -0.04211135     1.38804930     0.01028237
N     -1.23096681     1.95226660     0.02941243
C     -1.14695167     3.27886630     0.03549278
N     -0.01267260     3.98655113     0.02412184
N      1.12776904     3.32043659     0.00552882
N      1.13932613     1.99920771    -0.00166199
H     -2.07262077     3.84684858     0.05073688
      10
Molecule       4223 -1020.87068226   CC#CC(F)(F)F
C     -0.01793638     1.47779195     0.01010531
C      0.00088367     0.02509513     0.00246720
C      0.01722067    -1.17577958    -0.00392397
C      0.03770250    -2.63291460    -0.01244462
F     -1.20313262    -3.14212579    -0.00390008
F      0.65869159    -3.10939871    -1.10164915
F      0.67848026    -3.12142013     1.05980686
H      0.99990872     1.88081471     0.00184698
H     -0.54345532     1.86540147    -0.86857339
H     -0.52540096     1.85621496     0.90327854
      10
Molecule       4224 -1020.46593865   FC(F)(F)CC#C
F      0.00302899     0.06910244    -0.08041419
C     -0.02853271     1.40299869     0.00798878
F      1.22834085     1.85050427    -0.08214854
F     -0.70573583     1.86776188    -1.05296917
C     -0.70363085     1.86863577     1.29495880
C     -0.02463629     1.40278892     2.49347378
C      0.53189450     1.02129588     3.48586170
H     -0.73806043     2.96294985     1.26246443
H     -1.73792544     1.50942750     1.26389032
H      1.02740851     0.68136869     4.36165355
       9
Molecule       4225  -935.88832989   FC(F)(F)CC#N
F      0.00853815     0.06535058    -0.05600577
C     -0.02069024     1.39767717     0.01216194
F      1.23383915     1.84689956    -0.05831694
F     -0.68982408     1.85650725    -1.05163820
C     -0.71190069     1.87473472     1.29009852
C     -0.03436569     1.41043865     2.49520855
N      0.49389989     1.04739492     3.45481356
H     -0.73892653     2.96803365     1.27301853
H     -1.74252504     1.50880117     1.27490223
      10
Molecule       4226  -995.09573082   FC(F)(F)CC=O
F      0.05707362     0.10003026    -0.00973828
C      0.01137152     1.44338872    -0.00427320
F      1.26885244     1.88638679    -0.14970660
F     -0.68616550     1.83042612    -1.07821225
C     -0.60726470     1.96348175     1.27827277
C      0.17794206     1.53883572     2.51172685
O      0.37027982     2.26102230     3.45143537
H     -0.67814256     3.05194528     1.24369798
H     -1.61921209     1.54701768     1.34879489
H      0.54580876     0.49148769     2.49254877
      12
Molecule       4227 -1116.76605181   OCCC(F)(F)F
O     -0.08077140     1.46120292     0.01057678
C      0.04279881     0.04938513     0.00212845
C     -1.37441917    -0.51483837     0.01232714
C     -1.40230038    -2.02616179     0.00434496
F     -0.77601181    -2.54253158     1.07688189
F     -2.66011474    -2.49046720     0.01383849
F     -0.79668977    -2.53073225    -1.08553360
H      0.80311233     1.83999307     0.00562689
H      0.57357276    -0.30727132    -0.89252167
H      0.59001633    -0.31648081     0.88303584
H     -1.90658677    -0.17065661     0.90332112
H     -1.92310612    -0.16104112    -0.86477697
      14
Molecule       4228 -1306.99868488   CCCC(F)(F)F
C     -0.00130196     1.58135276     0.01054221
C      0.00756491     0.05148421     0.00222491
C     -1.40639440    -0.53857729     0.01261145
C     -1.41594307    -2.05131515     0.00455352
F     -0.78547409    -2.56090185     1.07705765
F     -2.67006486    -2.53311617     0.01396913
F     -0.80618260    -2.54925619    -1.08525453
H      1.01785923     1.97833838     0.00296558
H     -0.52148664     1.98164176    -0.86658542
H     -0.50463318     1.97212892     0.90168135
H      0.53927168    -0.31522736    -0.88257927
H      0.55611566    -0.32467692     0.87266262
H     -1.95889668    -0.21667901     0.90174008
H     -1.97581786    -0.20717358    -0.86223474
      13
Molecule       4229 -1176.82749312   CNCC(F)(F)F
C     -0.11224097     1.45480900    -0.00574755
N      0.02490224     0.00482937    -0.00700304
C      0.69554231    -0.50525612    -1.18435622
C      0.76914968    -2.02128287    -1.13812623
F     -0.43486129    -2.59680394    -1.17675217
F      1.48009932    -2.48905880    -2.17574009
F      1.37866612    -2.43671451    -0.01021815
H      0.84070739     2.00062529    -0.12484456
H     -0.77385699     1.76079681    -0.82385528
H     -0.57438114     1.77326596     0.93236076
H      0.52867312    -0.29893070     0.81906816
H      0.12510889    -0.23193864    -2.07877788
H      1.72739046    -0.13643053    -1.32779737
      12
Molecule       4230 -1108.50426214   COCC(F)(F)F
C     -0.02022608     1.37842505    -0.00860315
O      0.00500730    -0.03250949     0.00034917
C      0.66619355    -0.55641222     1.11384786
C      0.63131709    -2.07329629     1.01761874
F      1.24360591    -2.51603909    -0.08424872
F      1.26306152    -2.59855923     2.08097269
F     -0.61956543    -2.54259834     1.00955419
H      0.99549404     1.80187164    -0.03171751
H     -0.55393749     1.68378949    -0.91055576
H     -0.54430387     1.78007482     0.87204945
H      1.72190689    -0.24583034     1.15813106
H      0.18399460    -0.26775616     2.06100981
      10
Molecule       4231  -996.36329995   CC(=O)C(F)(F)F
C     -0.22080872     1.46919567     0.02733011
C      0.20928096     0.02515756     0.06135176
O      0.61414643    -0.56395123     1.02574097
C      0.09751840    -0.71779997    -1.30084193
F     -1.17427341    -0.68966288    -1.73174641
F      0.85299386    -0.09682138    -2.22147299
F      0.48807212    -1.97774022    -1.20932399
H      0.38330710     2.01871336    -0.70186929
H     -1.26172774     1.53809552    -0.30492865
H     -0.11025675     1.90913438     1.01811274
      14
Molecule       4233 -1308.12067181   CC(C)C(F)(F)F
C     -0.01929502     1.55623087     0.03180041
C     -0.03783953     0.02355754    -0.00427588
C     -1.46138992    -0.54446684     0.03506750
C      0.70310763    -0.48703626    -1.23197082
F      1.97352018    -0.04901449    -1.26225395
F      0.74975581    -1.83007119    -1.26004511
F      0.11821163    -0.08658387    -2.37443234
H      1.00245927     1.94277367     0.01426866
H     -0.55680261     1.97124784    -0.82624623
H     -0.50632578     1.91478102     0.94257216
H      0.52876618    -0.36409063     0.85097292
H     -2.04286215    -0.19435117    -0.82324804
H     -1.45493070    -1.63692030     0.02049792
H     -1.96993235    -0.21633081     0.94554843
      13
Molecule       4234 -1183.65228611   CC(N)C(F)(F)F
C      0.00273977     1.56083622     0.04768383
C     -0.04277341     0.02645157    -0.00134913
N     -1.37869982    -0.56538009     0.00015088
C      0.68945638    -0.49523624    -1.23715432
F      1.92294445     0.03134401    -1.32712269
F      0.82000419    -1.82246957    -1.22747487
F      0.02804351    -0.15921309    -2.36217492
H      1.02942329     1.93517477     0.07278060
H     -0.49699604     1.98688526    -0.82821341
H     -0.51564094     1.91455685     0.94344877
H      0.50394277    -0.38371635     0.85540629
H     -1.85371672    -0.33167299     0.86559767
H     -1.92907424    -0.16412363    -0.75411806
      12
Molecule       4235 -1119.69589352   CC(O)C(F)(F)F
C      0.02477833     1.56501464    -0.00722068
C      0.02810120     0.03818237     0.04592614
O      0.71702194    -0.47476033     1.16627650
C     -1.39565811    -0.52518451     0.02909641
F     -2.10585620    -0.04187275    -1.00125311
F     -1.40405279    -1.85655044    -0.05741935
F     -2.04230116    -0.18921668     1.16465444
H      1.05433971     1.92701178     0.03090048
H     -0.44696660     1.92791442    -0.92344445
H     -0.52329892     1.97816270     0.84607709
H      0.53639058    -0.37242824    -0.83244246
H      0.26182752    -0.16240181     1.95724389
      12
Molecule       4236 -1164.10599366   FC(F)(F)C1CC1
F      0.27756879     0.09237026     0.11267761
C      0.00072837     1.40818427     0.06369997
F      1.15234514     2.04927551    -0.19797621
F     -0.80396584     1.60805687    -0.99375461
C     -0.62553161     1.89551375     1.33306765
C     -1.55994150     0.99011983     2.09216229
C     -0.19547472     1.29784863     2.64719517
H     -0.85026238     2.95551918     1.29782488
H     -2.42747500     1.44620577     2.55390955
H     -1.72643164    -0.00270678     1.69213801
H      0.54752538     0.51013629     2.61714218
H     -0.11450727     1.96785913     3.49476220
      11
Molecule       4237 -1037.22671657   FC(F)(F)C1CN1
F     -0.23286490     0.07368854    -0.13024927
C     -0.07296482     1.40158623     0.02505269
F      1.24043082     1.63139278     0.16744813
F     -0.46026728     1.99541127    -1.11217122
C     -0.85146189     1.91693869     1.20463690
C     -2.15600017     1.29364700     1.53042958
N     -0.98878387     1.08525704     2.40136499
H     -0.68079225     2.97444040     1.38438477
H     -2.94370044     1.90841906     1.95379633
H     -2.49232569     0.47185858     0.90615711
H     -0.59281175     0.16449363     2.22519413
      10
Molecule       4238  -971.19577768   FC(F)(F)C1CO1
F     -0.34644790     0.13294596    -0.23673653
C     -0.06061032     1.41387065     0.00982569
F      1.25619823     1.50844328     0.23034272
F     -0.33928813     2.12641789    -1.09338683
C     -0.84685412     1.95351844     1.18242637
C     -2.11691248     1.33836066     1.57662266
O     -0.91327798     1.10606738     2.31445013
H     -0.65477923     3.00751711     1.37725150
H     -2.86345685     1.95076958     2.07752681
H     -2.49162820     0.48309610     1.02061104
      12
Molecule       4241 -1290.44624011   N=C1NC(=O)C=CO1
N     -0.06164906     1.29360694     0.35783932
C     -0.00496292     0.09816573    -0.04051359
N     -1.12759811    -0.69361189    -0.16385556
C     -1.19572495    -2.02178260    -0.59048067
O     -2.25404064    -2.60749267    -0.65410594
C      0.11788852    -2.57186450    -0.92965829
C      1.20283964    -1.80275454    -0.80921860
O      1.18715572    -0.51436345    -0.38547088
H      0.86411565     1.71395207     0.38338056
H     -2.00129359    -0.25118835     0.08682303
H      0.18167363    -3.59406870    -1.27207406
H      2.21402682    -2.11900796    -1.03522124
      11
Molecule       4242 -1177.82899824   N=C1NC(=O)N=CO1
N     -0.06046643     1.31047361     0.30321232
C     -0.00886345     0.10326442    -0.04483003
N     -1.11873373    -0.70412033    -0.14651433
C     -1.14095682    -2.04756464    -0.52471720
O     -2.16877055    -2.66702381    -0.58262041
N      0.12190464    -2.60410524    -0.82714219
C      1.13581314    -1.84919661    -0.72932788
O      1.17744060    -0.54475347    -0.36438367
H      0.86364162     1.73425526     0.31745780
H     -2.00541714    -0.27381047     0.07699510
H      2.13864420    -2.20752054    -0.94576180
      13
Molecule       4243 -1365.60242170   N=C1NC(=O)NC=C1
N     -0.08124587     1.34450851     0.01053743
C     -0.04393718     0.06620886     0.00353158
N      1.13717096    -0.70482672    -0.00735348
C      1.25668010    -2.08284307    -0.01539364
O      2.31943245    -2.66493027    -0.02458825
N      0.03388125    -2.73810929    -0.01184273
C     -1.17837794    -2.08001423    -0.00138190
C     -1.25552237    -0.74006199     0.00618844
H      0.85499618     1.75259021     0.00733206
H      2.02496135    -0.22296631    -0.00989353
H      0.08860228    -3.74340264    -0.01751322
H     -2.05188237    -2.72025333     0.00022858
H     -2.20292336    -0.22277089     0.01437733
      12
Molecule       4244 -1254.72149853   N=C1NC(=O)NC=N1
N     -0.09511375     1.31780137     0.00840497
C      0.03011122     0.05378164     0.00104977
N     -1.14226166    -0.72721041     0.00306651
C     -1.21196889    -2.09450183    -0.00360132
O     -2.22752276    -2.74831304    -0.00144311
N      0.06394648    -2.67585086    -0.01331582
C      1.20475907    -1.92146939    -0.01556763
N      1.24768738    -0.64088071    -0.00917917
H      0.83262957     1.73871522     0.00562979
H     -2.02074355    -0.22824852     0.01041697
H      0.09123294    -3.68368194    -0.01862661
H      2.13251664    -2.49043846    -0.02350386
      12
Molecule       4245 -1292.20389413   N=C1NC(=O)OC=C1
N     -0.08255812     1.33863536    -0.12887278
C     -0.04297379     0.07217308     0.01349045
N      1.13036976    -0.70376116     0.08107973
C      1.23475927    -2.06793157     0.23346567
O      2.26902259    -2.66823657     0.28382016
O      0.03803115    -2.74042042     0.32986023
C     -1.14310372    -2.06079195     0.27326947
C     -1.24471160    -0.73943239     0.12572085
H      0.85084451     1.74856544    -0.19112802
H      2.02376853    -0.23678616     0.01317355
H     -1.98063670    -2.74022720     0.36435307
H     -2.20482979    -0.24678503     0.08648823
      11
Molecule       4246 -1182.38973706   N=C1NC(=O)OC=N1
N     -0.08999788     1.31246032     0.13973052
C      0.02768825     0.06183359    -0.02596613
N     -1.13391757    -0.72358283    -0.08787578
C     -1.19074476    -2.07530475    -0.26068513
O     -2.17597775    -2.74579927    -0.31379531
O      0.06467759    -2.67201046    -0.38075538
C      1.17381800    -1.89502434    -0.31817779
N      1.23656336    -0.63795685    -0.15777002
H      0.83648406     1.73563098     0.16277808
H     -2.01872324    -0.24395246     0.00434358
H      2.06847307    -2.50104762    -0.42711835
      13
Molecule       4247 -1361.99926233   N=C1NC=CC(=O)N1
N     -0.08960149     1.29577795     0.36558730
C      0.01796225     0.08087921    -0.00637851
N      1.19915304    -0.60940379    -0.29309278
C      1.22973685    -1.92300747    -0.68944325
C      0.11051332    -2.65491399    -0.83384253
C     -1.18990535    -2.04750283    -0.56408905
O     -2.26757986    -2.59910448    -0.65705562
N     -1.10910814    -0.70573757    -0.16671654
H      0.81513914     1.75437573     0.44237726
H      2.05878418    -0.09595147    -0.19673420
H      2.22063074    -2.32100666    -0.87556048
H      0.13600319    -3.68809713    -1.14566360
H     -1.98707839    -0.24544725     0.03055241
      12
Molecule       4248 -1292.75547496   N=C1NC=CC(=O)O1
N     -0.08029651     1.26433311     0.42676453
C     -0.01745725     0.09424465    -0.04705398
N     -1.17892913    -0.64390516    -0.23917376
C     -1.17789354    -1.90670979    -0.74474264
C     -0.03460289    -2.52896924    -1.09546230
C      1.23011402    -1.84545100    -0.93414454
O      2.32666115    -2.24648069    -1.19237124
O      1.13737519    -0.53420086    -0.40117763
H      0.84993998     1.66830517     0.50573527
H     -2.03108880    -0.17595993     0.02384895
H     -2.15249402    -2.37008717    -0.84361705
H     -0.02143431    -3.53023780    -1.49749898
      12
Molecule       4249 -1248.54492283   N=C1NC=NC(=O)N1
N     -0.08831653     1.31233383     0.31708536
C      0.01251379     0.08849287    -0.00987299
N      1.18691301    -0.63210546    -0.26961827
C      1.16157936    -1.95364080    -0.61457053
N      0.11392350    -2.68135947    -0.74220171
C     -1.13203391    -2.07224311    -0.50736848
O     -2.18279345    -2.65460622    -0.59674137
N     -1.09975332    -0.71480189    -0.15342284
H      0.81613035     1.77246064     0.38318969
H      2.06648826    -0.14656230    -0.19532730
H      2.14332937    -2.39210680    -0.78872278
H     -1.99182565    -0.27185163     0.01649118
      11
Molecule       4250 -1178.96165283   N=C1NC=NC(=O)O1
N     -0.08923607     1.28183428     0.37677767
C     -0.01083888     0.09899905    -0.05044343
N     -1.16285060    -0.67028719    -0.21218543
C     -1.10511917    -1.94110814    -0.66864141
N     -0.02868911    -2.56853904    -0.99520034
C      1.17333205    -1.89136221    -0.87103425
O      2.25032795    -2.32405010    -1.12861336
O      1.13109613    -0.54832380    -0.39031704
H      0.83368933     1.70658243     0.43838867
H     -2.03460034    -0.22446047     0.03014201
H     -2.06393053    -2.44824567    -0.75598286
      12
Molecule       4251 -1294.55705464   N=C1OC(=O)NC=C1
N     -0.05095177     1.28327613     0.34454092
C     -0.07502247     0.07674618    -0.03132527
O      1.11821364    -0.55410415    -0.43246421
C      1.22415698    -1.84486873    -0.85629015
O      2.27995822    -2.30806251    -1.18305988
N      0.03638022    -2.55131379    -0.87795180
C     -1.17696340    -2.01305797    -0.50256377
C     -1.26746574    -0.74268313    -0.08691855
H      0.89677883     1.65911978     0.30202239
H      0.11442825    -3.50485196    -1.19197532
H     -2.02529789    -2.68225206    -0.56964067
H     -2.20292272    -0.29579635     0.21253664
      11
Molecule       4252 -1179.35008119   N=C1OC(=O)NC=N1
N     -0.05610082     1.28048566     0.33856454
C     -0.07485420     0.08322376    -0.04800152
O      1.14993445    -0.53399215    -0.43697834
C      1.24671414    -1.81210915    -0.86934311
O      2.28580060    -2.30884851    -1.18889816
N      0.02771838    -2.48217219    -0.90057457
C     -1.14158803    -1.87476418    -0.52356152
N     -1.23572192    -0.66755969    -0.11562680
H      0.89371669     1.65023070     0.31359667
H      0.05376559    -3.43946510    -1.21631907
H     -2.03152451    -2.49631047    -0.58982405
      11
Molecule       4253 -1220.22040041   N=C1OC(=O)OC=C1
N     -0.06895384     1.31059069     0.24936049
C     -0.09891147     0.07929953    -0.01781812
O      1.05437226    -0.56873157    -0.49858329
C      1.13829705    -1.88103589    -0.81719433
O      2.14064875    -2.37200624    -1.21832066
O      0.00552905    -2.63475955    -0.65628281
C     -1.14550096    -2.06865646    -0.19453219
C     -1.25303187    -0.78038407     0.12535351
H      0.85423979     1.70683102     0.06953887
H     -1.93825680    -2.80191150    -0.12810451
H     -2.17612425    -0.35503655     0.48924432
      10
Molecule       4254 -1105.98418411   N=C1OC(=O)OC=N1
N     -0.07265512     1.29728934     0.27028688
C     -0.08850357     0.07416838    -0.00930085
O      1.09001259    -0.55212046    -0.49441816
C      1.16538035    -1.85509408    -0.81985073
O      2.14870073    -2.37405527    -1.22395211
O      0.00072323    -2.57900955    -0.65350624
C     -1.10727975    -1.94492039    -0.18685004
N     -1.21170278    -0.72363645     0.12774293
H      0.84876363     1.69895081     0.09855717
H     -1.94037165    -2.63578400    -0.10824078
      11
Molecule       4255 -1215.67472182   N=C1OC=CC(=O)O1
N     -0.06663240     1.27496861    -0.38527947
C     -0.00447521     0.11848328     0.09068203
O      1.20300915    -0.51791586     0.33538608
C      1.22040103    -1.76559739     0.84964401
C      0.11947316    -2.45852158     1.15134798
C     -1.18216858    -1.85589520     0.92155373
O     -2.25650518    -2.33023103     1.13264663
O     -1.13376671    -0.55960090     0.38625220
H      0.86541998     1.64672204    -0.55207280
H      2.23512859    -2.12127464     0.98161187
H      0.16241061    -3.45594390     1.56206302
      10
Molecule       4256 -1102.26556300   N=C1OC=NC(=O)O1
N     -0.06284850     1.29372478    -0.32790285
C     -0.00951267     0.12016873     0.09466338
O      1.19215065    -0.55217327     0.30733676
C      1.15037177    -1.81597221     0.76543648
N      0.11805607    -2.50354422     1.04038577
C     -1.12619848    -1.89924694     0.85330758
O     -2.17656034    -2.40837449     1.06446564
O     -1.12649487    -0.57710519     0.37455613
H      0.86784355     1.67147914    -0.48780608
H      2.15240219    -2.21852399     0.88561288
      11
Molecule       4257 -1242.25978799   O=C1NC(=O)C=CO1
O      0.03087860    -0.06236270     0.00311637
C     -0.01165204     1.13131569     0.00861727
N     -1.15863562     1.88968522     0.02870498
C     -1.27807962     3.29308680     0.03722913
O     -2.36526858     3.82153277     0.05580496
C      0.02123770     3.95768283     0.02324339
C      1.13582652     3.21992200     0.00422055
O      1.16202077     1.86515073    -0.00321159
H     -2.02453207     1.36647343     0.03844268
H      0.05526926     5.03713380     0.02864162
H      2.14098613     3.62351237    -0.00719976
      12
Molecule       4258 -1316.71692403   O=C1NC=CC(=O)N1
O     -0.01771231    -0.08795498     0.00316013
C     -0.02548595     1.12197087     0.00949018
N     -1.20219572     1.86830013     0.02928799
C     -1.23324933     3.23902921     0.03687821
C     -0.10841237     3.97914983     0.02561466
C      1.19355082     3.32299975     0.00460592
O      2.27643613     3.86803439    -0.00698769
N      1.10575248     1.91398078    -0.00149554
H     -2.04934386     1.32272662     0.03781891
H     -2.22393398     3.67794680     0.05253677
H     -0.13359549     5.05854332     0.03164228
H      1.98613847     1.41629279    -0.01591358
      15
Molecule       4259 -1524.83545950   CC1=CC(=N)N=CN1
C      0.01160746     1.50434689    -0.03304496
C     -0.04797767     0.00903071     0.01126897
C     -1.15611378    -0.74134290    -0.13195017
C     -1.10217272    -2.20083796    -0.07130092
N     -2.16631825    -2.90173669    -0.20948917
N      0.17208497    -2.78767083     0.14544024
C      1.18822722    -2.01861087     0.27385376
N      1.15929252    -0.65077132     0.22030600
H      0.67040622     1.85122092    -0.83862069
H     -0.98277963     1.91944824    -0.20183527
H      0.40007704     1.91372329     0.90759220
H     -2.11954077    -0.27616571    -0.29657453
H     -1.91377271    -3.88965177    -0.13522958
H      2.17597353    -2.44682741     0.44087291
H      2.01133442    -0.12651906     0.33227562
      14
Molecule       4260 -1454.47219523   CC1=CC(=N)N=CO1
C      0.04732806     1.49296374    -0.00148835
C     -0.07230941     0.00879349     0.04066020
C     -1.16061727    -0.73515487    -0.19209038
C     -1.10361728    -2.19011518    -0.10860105
N     -2.13134226    -2.91589931    -0.32769906
N      0.16315821    -2.73924532     0.23016549
C      1.13176993    -1.94754880     0.43185658
O      1.12694547    -0.59145518     0.36533540
H      0.79515197     1.79858287    -0.74145665
H     -0.91185598     1.94417601    -0.25961025
H      0.37335941     1.88122496     0.96960229
H     -2.10255696    -0.26716118    -0.44662413
H     -1.87024861    -3.89810892    -0.21669526
H      2.12412255    -2.30550783     0.69261518
      15
Molecule       4261 -1585.55892331   CC1=CC(=O)C=CN1
C     -0.02273530     1.52072195     0.06378205
C      0.00139976     0.02258835    -0.03319252
C     -0.02694257    -0.67836485    -1.19434502
C     -0.00160516    -2.14277827    -1.24186661
O     -0.02702697    -2.78238348    -2.28934328
C      0.05705187    -2.76835321     0.08351781
C      0.08343340    -2.02554776     1.21142825
N      0.05644573    -0.65530180     1.16395711
H      0.87360443     1.90055955     0.56873470
H     -0.06671194     1.96569422    -0.93074146
H     -0.89385837     1.86797625     0.63231932
H     -0.07029440    -0.15037793    -2.13970237
H      0.07893613    -3.84965902     0.13785537
H      0.12668622    -2.45303272     2.20656430
H      0.07735017    -0.13133823     2.02284680
      14
Molecule       4262 -1512.41579209   CC1=CC(=O)C=CO1
C      0.07335867     1.50138789     0.01951731
C     -0.05026746     0.01315619     0.00316123
C     -1.18243488    -0.69999450    -0.15031797
C     -1.19085701    -2.16577715    -0.15109832
O     -2.20218044    -2.83923175    -0.28821058
C      0.15006174    -2.73643622     0.03106890
C      1.21956467    -1.94170026     0.17604445
O      1.16245374    -0.58842086     0.16792742
H      0.74029044     1.84080828    -0.78022522
H     -0.90382533     1.96709670    -0.11330903
H      0.50292539     1.84127645     0.96795858
H     -2.12696093    -0.18538569    -0.27862376
H      0.26499461    -3.81309620     0.04696169
H      2.23830161    -2.28262592     0.31442618
      14
Molecule       4263 -1471.29258655   CC1=CC(=O)N=CN1
C     -0.02442758     1.52776935     0.06186232
C      0.00108382     0.03309292    -0.03911528
C     -0.02746081    -0.68262636    -1.18348538
C      0.00120740    -2.15039953    -1.17913665
O     -0.02356644    -2.81483410    -2.19533859
N      0.06067062    -2.77391287     0.09779100
C      0.08519655    -2.03481931     1.14486614
N      0.05888412    -0.66647717     1.15231661
H      0.87144041     1.90486088     0.56935056
H     -0.06855696     1.97479517    -0.93190526
H     -0.89593570     1.87040213     0.63230759
H     -0.07276070    -0.18417957    -2.14375154
H      0.13070994    -2.48993090     2.13427687
H      0.08184896    -0.17115115     2.02957820
      13
Molecule       4264 -1399.58519700   CC1=CC(=O)N=CO1
C      0.07087875     1.50666138     0.01519683
C     -0.05689154     0.02175834     0.00510796
C     -1.17469282    -0.70526511    -0.15095749
C     -1.13357968    -2.16952605    -0.13651173
O     -2.10668412    -2.87539898    -0.27117219
N      0.16281388    -2.73696914     0.05173047
C      1.15253182    -1.95774569     0.18912501
O      1.15084984    -0.59872379     0.18163034
H      0.74583461     1.83850255    -0.78092169
H     -0.90433323     1.97391792    -0.12740168
H      0.49501517     1.84824646     0.96541821
H     -2.13146234    -0.21868558    -0.29081507
H      2.16550817    -2.32379520     0.33588524
      14
Molecule       4265 -1455.32874566   CC1=NC(=N)C=CO1
C      0.02735268     1.48830952    -0.04407363
C     -0.06174877    -0.00188383     0.02998725
N     -1.13356683    -0.64985320    -0.19712040
C     -1.14018665    -2.06454729    -0.10729350
N     -2.18619417    -2.76501621    -0.32472465
C      0.13174507    -2.68371055     0.25206602
C      1.19713485    -1.91177899     0.46955420
O      1.14794337    -0.54870369     0.36897967
H      0.77498453     1.78587135    -0.78627213
H     -0.94501875     1.89658566    -0.31434935
H      0.34715542     1.89628921     0.92009177
H     -2.95806247    -2.13656837    -0.55918118
H      0.19413287    -3.76015498     0.33738002
H      2.18837926    -2.25068590     0.74032644
      14
Molecule       4268 -1472.23761581   CC1=NC(=O)C=CN1
C     -0.02390193     1.50511309     0.03965241
C      0.00106160     0.00232027    -0.03535615
N     -0.03019829    -0.60259799    -1.17227666
C     -0.00600129    -2.01939339    -1.23217580
O     -0.03517503    -2.59717630    -2.30044452
C      0.05544029    -2.72360761     0.05596601
C      0.08545441    -2.02942023     1.20712851
N      0.05839412    -0.65422810     1.17230030
H      0.87526406     1.88866726     0.53518586
H     -0.07266862     1.90526139    -0.97161029
H     -0.89294521     1.85598650     0.60779871
H      0.07550644    -3.80538303     0.05054479
H      0.13067207    -2.47920874     2.19200156
H      0.08037551    -0.12515163     2.02866317
      13
Molecule       4269 -1400.34950353   CC1=NC(=O)C=CO1
C     -0.01999994     1.48631059     0.08321209
C     -0.00635655    -0.00213761    -0.05433646
N     -0.10077545    -0.60529930    -1.17196112
C     -0.08025485    -2.02550973    -1.22319896
O     -0.16888917    -2.61284982    -2.27757346
C      0.05386876    -2.69481972     0.07641309
C      0.14560455    -1.96171953     1.18994299
O      0.11971700    -0.60411785     1.17118242
H      0.90416226     1.83066475     0.55813866
H     -0.12081434     1.93771039    -0.90214872
H     -0.85094833     1.79931803     0.72334018
H      0.07666557    -3.77585488     0.11456882
H      0.24730416    -2.34181702     2.19899378
      12
Molecule       4270 -1286.27769471   CC1=NC(=O)N=CO1
C     -0.02170856     1.49011460     0.08168546
C     -0.00673568     0.00547095    -0.05717249
N     -0.10514293    -0.61006633    -1.16493308
C     -0.07809540    -2.03015587    -1.17102190
O     -0.16753045    -2.65075335    -2.19354869
N      0.05946404    -2.69564886     0.08361634
C      0.14873000    -1.97542873     1.11981969
O      0.12691018    -0.61536129     1.16343734
H      0.90477443     1.83299297     0.55324054
H     -0.12848939     1.94260759    -0.90268490
H     -0.84953324     1.79897343     0.72791204
H      0.25611884    -2.38963518     2.11913618
      13
Molecule       4271 -1337.43854172   NC1=CC(=N)N=CO1
N      0.09153459     1.36524114     0.18511990
C     -0.06235257     0.00548459     0.06595256
C     -1.20627100    -0.70422022     0.03104970
C     -1.16462197    -2.15369367    -0.00769285
N     -2.22330451    -2.87022736    -0.03247853
N      0.13817618    -2.73754426    -0.02487027
C      1.14636153    -1.97770724    -0.00326299
O      1.16066920    -0.61167046     0.04323335
H      0.94662591     1.73041362    -0.20889363
H     -0.72583262     1.90972934    -0.04431933
H     -2.16662464    -0.20623481     0.03928973
H     -1.95115356    -3.85449116    -0.06208140
H      2.16521354    -2.35359711    -0.01917657
      14
Molecule       4272 -1466.99853925   NC1=CC(=O)C=CN1
N      0.09772108     1.40549466     0.14337230
C     -0.00925312     0.01676500     0.03707565
C     -1.17346939    -0.68656779     0.01120264
C     -1.20399968    -2.14532085    -0.01080230
O     -2.24199968    -2.80117345    -0.02878259
C      0.13087084    -2.76460136    -0.03282718
C      1.25222323    -2.01808661    -0.01181660
N      1.19739137    -0.64231562     0.01363177
H      0.73620837     1.82000292    -0.52579781
H     -0.80204133     1.86315575     0.09078202
H     -2.12140295    -0.16136594    -0.00873149
H      0.18932460    -3.84516900    -0.06702277
H      2.25228966    -2.43510599    -0.01855510
H      2.03419571    -0.11469089     0.20033065
      13
Molecule       4273 -1396.09749937   NC1=CC(=O)C=CO1
N      0.08654747     1.36920320     0.17942123
C     -0.04572827     0.00701079     0.06466968
C     -1.20450242    -0.69697198     0.03037842
C     -1.20966464    -2.14968994    -0.01549660
O     -2.22235887    -2.83725514    -0.04625557
C      0.14861083    -2.72878104    -0.02817068
C      1.23075350    -1.94624132    -0.00302532
O      1.17415598    -0.58420796     0.04262423
H      0.95652295     1.74575293    -0.16688718
H     -0.72669741     1.90758098    -0.07412478
H     -2.15303788    -0.17422256     0.04311412
H      0.25488534    -3.80569265    -0.06335688
H      2.26000761    -2.28074399    -0.01422408
      13
Molecule       4274 -1353.18087177   NC1=CC(=O)N=CN1
N      0.08929339     1.40791763     0.15764542
C     -0.01709789     0.02832922     0.03996958
C     -1.16468825    -0.69229066     0.00854573
C     -1.14493674    -2.15184292    -0.02410502
O     -2.15031459    -2.83334882    -0.04352408
N      0.14401031    -2.76907178    -0.04867269
C      1.18323428    -2.02622095    -0.02166475
N      1.18361258    -0.65179536     0.01270320
H      0.77571687     1.83349288    -0.45331523
H     -0.80129546     1.87896196     0.07784257
H     -2.12759430    -0.19689761    -0.00083111
H      2.17886388    -2.46933621    -0.02922255
H      2.04519922    -0.15314058     0.17042040
      12
Molecule       4275 -1283.93645688   NC1=CC(=O)N=CO1
N      0.08603000     1.37088552     0.17041230
C     -0.05025918     0.01579286     0.05940795
C     -1.19624374    -0.70321577     0.02431520
C     -1.15663369    -2.15317253    -0.02157536
O     -2.13100328    -2.87132814    -0.05128487
N      0.16203981    -2.73019587    -0.03733327
C      1.16315505    -1.96382249    -0.01145247
O      1.16556743    -0.59362785     0.03681396
H      0.96205373     1.75409429    -0.15078545
H     -0.72778978     1.92091003    -0.05367261
H     -2.15830100    -0.20781782     0.03585365
H      2.18853917    -2.32297348    -0.02481056
      13
Molecule       4279 -1358.59753350   NC1=NC(=O)C=CN1
N      0.03706924     1.36880859     0.13011567
C     -0.01396884    -0.00847199     0.03424034
N     -1.15066051    -0.61981431     0.02041114
C     -1.19605249    -2.02624855     0.01023390
O     -2.25432116    -2.62446025     0.02608588
C      0.10374354    -2.72213881    -0.03400820
C      1.24755953    -2.02114656    -0.02387689
N      1.20768602    -0.64048717     0.00562262
H      0.76230852     1.83538891    -0.39603016
H     -0.87669983     1.78032794     0.00061451
H      0.10505228    -3.80326682    -0.06752490
H      2.23803548    -2.45957541    -0.04206734
H      2.05261598    -0.11337871     0.15244567
      12
Molecule       4280 -1289.09834977   NC1=NC(=O)C=CO1
N      0.05904601     1.33599240     0.12243035
C     -0.03847541    -0.01335858     0.04262760
N     -1.16513627    -0.62573881     0.02227852
C     -1.18901705    -2.02871424    -0.00575607
O     -2.22868984    -2.65231577    -0.02089654
C      0.13461180    -2.68466936    -0.02176723
C      1.24224993    -1.94395114    -0.01037795
O      1.20534556    -0.57830266     0.02277797
H      0.93501704     1.77339062    -0.10752290
H     -0.79133073     1.85087019    -0.03179282
H      0.18517420    -3.76484589    -0.04730200
H      2.26301620    -2.30368903    -0.02395318
      12
Molecule       4281 -1243.94088585   NC1=NC(=O)N=CN1
N      0.03184411     1.36791748     0.13094881
C     -0.01682603     0.00023175     0.03310736
N     -1.14085457    -0.62684644     0.00576749
C     -1.14425205    -2.03417120    -0.00400018
O     -2.17356310    -2.65936226     0.02233915
N      0.11042166    -2.72687147    -0.06022844
C      1.17582770    -2.02932788    -0.03606216
N      1.19941120    -0.65188234     0.01479305
H      0.79413553     1.84825658    -0.32338920
H     -0.87250279     1.79679519    -0.00536072
H      2.15706375    -2.50236174    -0.06000997
H      2.06777341    -0.15568964     0.13651012
      11
Molecule       4282 -1175.92011443   NC1=NC(=O)N=CO1
N      0.05671118     1.33125396     0.09012567
C     -0.04363322    -0.01093786     0.02968677
N     -1.16308755    -0.63478726     0.01200367
C     -1.15099942    -2.03368434    -0.00942394
O     -2.15830485    -2.68838330    -0.01675154
N      0.13113400    -2.69148478    -0.02773166
C      1.16216934    -1.96813739    -0.01601512
O      1.19349810    -0.59617141     0.01533036
H      0.94414586     1.77498788    -0.06988518
H     -0.79186445     1.86066647    -0.01548810
H      2.17461128    -2.36245628    -0.02951371
      13
Molecule       4283 -1382.62926364   OC1=CC(=N)C=CO1
O      0.04340398     1.32982845     0.00792744
C     -0.04176743    -0.00733361     0.00100018
C     -1.19530990    -0.69450513     0.00361198
C     -1.19737086    -2.14931591    -0.00443505
N     -2.30336581    -2.80940659    -0.00194889
C      0.15474769    -2.72488686    -0.01512262
C      1.24225696    -1.95039646    -0.01688479
O      1.19078519    -0.58315288    -0.00904683
H      0.97705965     1.57463693     0.00410599
H     -2.13396833    -0.15812620     0.01180562
H     -2.11328689    -3.81362082    -0.00855940
H      0.27957614    -3.80194718    -0.02176276
H      2.26755321    -2.29503835    -0.02448390
      13
Molecule       4284 -1337.18942046   OC1=CC(=N)N=CN1
O      0.07609551     1.35384427     0.18541080
C     -0.00335762     0.00545662     0.06779602
C     -1.15726570    -0.67846405     0.05635934
C     -1.14562697    -2.13823785    -0.00500205
N     -2.23852691    -2.80499544    -0.02293624
N      0.12621348    -2.77492864    -0.05538495
C      1.18087496    -2.05549989    -0.04028358
N      1.20666712    -0.67618257    -0.01626925
H      0.74207572     1.69870031    -0.42207352
H     -2.10312146    -0.15618128     0.07738711
H     -2.00959733    -3.79935414    -0.07903737
H      2.16418967    -2.52287595    -0.05848166
H      2.05593644    -0.20209533     0.25022241
      12
Molecule       4285 -1270.93822574   OC1=CC(=N)N=CO1
O      0.05474663     1.33060902     0.00775791
C     -0.05183629    -0.00104645     0.00123758
C     -1.20068807    -0.68875801     0.00375079
C     -1.16273512    -2.14269074    -0.00426307
N     -2.22384931    -2.85288799    -0.00219898
N      0.13817721    -2.73236422    -0.01432285
C      1.15383390    -1.98482351    -0.01582660
O      1.17114802    -0.61156744    -0.00860722
H      0.99118577     1.56552344     0.00404007
H     -2.14813086    -0.16994011     0.01164587
H     -1.96031528    -3.83983330    -0.00881209
H      2.17070075    -2.36472961    -0.02324895
      13
Molecule       4286 -1403.20467162   OC1=CC(=O)C=CN1
O     -0.13521228     1.34731545     0.01080253
C      0.04014028     0.00581153     0.00273871
C      1.22157119    -0.66167491    -0.00741761
C      1.27324363    -2.12226526    -0.01508692
O      2.32033006    -2.76157237    -0.02548267
C     -0.05368088    -2.75998969    -0.01172004
C     -1.18868070    -2.03305529    -0.00146287
N     -1.15380152    -0.65722716     0.00589635
H      0.72967538     1.77162187     0.00825169
H      2.15886680    -0.11674422    -0.00992322
H     -0.09508441    -3.84171055    -0.01760352
H     -2.18145272    -2.46592102     0.00154530
H     -1.99930170    -0.11085851     0.01353693
      12
Molecule       4287 -1329.84504963   OC1=CC(=O)C=CO1
O      0.05384898     1.33371513     0.00775166
C     -0.03616225    -0.00008321     0.00095106
C     -1.19865560    -0.68204150     0.00376830
C     -1.20537040    -2.13968011    -0.00411543
O     -2.21887236    -2.82306057    -0.00212644
C      0.15184867    -2.72493286    -0.01491514
C      1.24019411    -1.95175442    -0.01684890
O      1.18321180    -0.58437921    -0.00909071
H      0.98764423     1.57922254     0.00360901
H     -2.13408848    -0.13947268     0.01196272
H      0.24958444    -3.80315925    -0.02132293
H      2.26802868    -2.28856538    -0.02447621
      12
Molecule       4288 -1288.86554376   OC1=CC(=O)N=CN1
O     -0.13462864     1.35174893     0.01093405
C      0.04717620     0.01674303     0.00270288
C      1.21219579    -0.66713193    -0.00752209
C      1.21286076    -2.13111878    -0.01544936
O      2.22870335    -2.79497949    -0.02463571
N     -0.06691796    -2.76493481    -0.01168714
C     -1.12061289    -2.04088844    -0.00186802
N     -1.14143329    -0.66676458     0.00566791
H      0.72681967     1.78473879     0.00850611
H      2.16544623    -0.15277689    -0.01007858
H     -2.10764947    -2.50108178     0.00117222
H     -2.00648632    -0.14923643     0.01331833
      11
Molecule       4289 -1216.98119654   OC1=CC(=O)N=CO1
O      0.05465190     1.33846948     0.00777923
C     -0.03672717     0.00928525     0.00100946
C     -1.18736765    -0.68587025     0.00364992
C     -1.15242114    -2.14200966    -0.00449659
O     -2.12925728    -2.85345980    -0.00290128
N      0.16427271    -2.72544832    -0.01506574
C      1.17280872    -1.97077601    -0.01664290
O      1.17831005    -0.59361173    -0.00910392
H      0.98786947     1.58875399     0.00389693
H     -2.13635012    -0.16915472     0.01179558
H      2.19615180    -2.33400858    -0.02427324
      12
Molecule       4294 -1297.17125909   OC1=NC(=O)C=CN1
O     -0.10276496     1.31874920     0.01022874
C      0.02713675    -0.01775481     0.00272809
N      1.17887476    -0.58295528    -0.00672897
C      1.26075152    -1.99297896    -0.01404659
O      2.33245870    -2.56271575    -0.02414093
C     -0.02692024    -2.71266987    -0.01083276
C     -1.18770558    -2.03772901    -0.00070355
N     -1.17665619    -0.65668411     0.00641738
H      0.80082418     1.66682803     0.00679838
H     -0.00631668    -3.79397256    -0.01674785
H     -2.16753514    -2.49857261     0.00238606
H     -2.02500275    -0.11419059     0.01403643
      11
Molecule       4295 -1223.11635661   OC1=NC(=O)C=CO1
O     -0.11367913     1.29300027     0.01005201
C      0.04450206    -0.02566854     0.00248331
N      1.19029650    -0.58721838    -0.00683094
C      1.26326723    -1.99764904    -0.01447366
O      2.32361350    -2.57952677    -0.02338775
C     -0.04136068    -2.68688703    -0.01071310
C     -1.16940845    -1.97661162    -0.00076538
O     -1.16992824    -0.60785191     0.00626748
H      0.77868209     1.66869427     0.00695382
H     -0.06325554    -3.76821948    -0.01613969
H     -2.18020467    -2.36165272     0.00290688
      10
Molecule       4296 -1109.15561697   OC1=NC(=O)N=CO1
O     -0.11161495     1.29489978     0.01020691
C      0.04559565    -0.01830889     0.00237989
N      1.18232931    -0.59426515    -0.00695739
C      1.21349053    -2.00312109    -0.01468863
O      2.24099377    -2.62018397    -0.02362436
N     -0.04996649    -2.68739248    -0.01136200
C     -1.09999324    -1.99166820    -0.00188845
O     -1.16376366    -0.61621350     0.00579407
H      0.77918835     1.67684884     0.00733248
H     -2.10249657    -2.40794522     0.00141386
      15
Molecule       4297 -1569.29387787   CC1=CC(=N)OC=C1
C     -0.00432007     1.52371913    -0.00842521
C     -0.02197834     0.02181633     0.00249375
C     -1.16300450    -0.69617886    -0.10907613
C     -1.17541036    -2.14486664    -0.09820574
N     -2.22785448    -2.84886419    -0.20102675
O      0.07424038    -2.76724379     0.03617677
C      1.20440034    -2.03910357     0.14635201
C      1.22690375    -0.69780372     0.13721620
H      0.61467484     1.89914889    -0.83192424
H     -1.00942357     1.93683586    -0.11655112
H      0.43252547     1.91403042     0.91843133
H     -2.13308270    -0.22595316    -0.21308397
H     -2.00120489    -3.84295557    -0.16926285
H      2.07662057    -2.67475280     0.24159286
H      2.16977351    -0.17434252     0.22972334
      14
Molecule       4298 -1457.34430607   CC1=CC(=N)OC=N1
C      0.03367256     1.50032758    -0.00284168
C     -0.04074471     0.00595510     0.01587256
C     -1.18828132    -0.69326252    -0.11814389
C     -1.18943544    -2.13802972    -0.09097630
N     -2.21089724    -2.87622819    -0.20805755
O      0.08840860    -2.71072890     0.08378441
C      1.16429245    -1.91388462     0.20669530
N      1.19170086    -0.64053607     0.18614794
H      0.69521139     1.83283194    -0.81028872
H     -0.95051490     1.95303689    -0.13731378
H      0.47236944     1.86581029     0.93209803
H     -2.14888412    -0.21286110    -0.25045746
H     -1.95968196    -3.86336582    -0.15721209
H      2.06969226    -2.50090834     0.33389917
      15
Molecule       4299 -1594.60447231   CC1=CC(=O)NC=C1
C     -0.02334860     1.52360151     0.03201022
C      0.00301039     0.01811009     0.00063314
C     -0.02661975    -0.67287510    -1.17700984
C     -0.00187895    -2.12087850    -1.24272354
O     -0.02513078    -2.81495277    -2.24648847
N      0.05535914    -2.72628987     0.03047581
C      0.08546663    -2.05581526     1.21334185
C      0.06105634    -0.69848618     1.23989342
H      0.87127930     1.91775000     0.52772730
H     -0.07293942     1.94603126    -0.97371118
H     -0.88715249     1.88568516     0.60128545
H     -0.07072021    -0.16150580    -2.13158681
H      0.07343212    -3.73626385     0.00966422
H      0.12903343    -2.66665764     2.10731713
H      0.08528807    -0.17309286     2.18562889
      14
Molecule       4300 -1480.99262792   CC1=CC(=O)NC=N1
C      0.02678524     1.50263585     0.01533267
C     -0.02010928     0.00258128     0.00999222
C     -1.18177623    -0.69388375    -0.15092824
C     -1.20217072    -2.13964608    -0.15131436
O     -2.15490807    -2.88334002    -0.28286331
N      0.10004592    -2.67062714     0.03104631
C      1.20599118    -1.90575387     0.18371077
N      1.20799157    -0.61168596     0.18191098
H      0.69080610     1.85859816    -0.77948701
H     -0.96321605     1.94127720    -0.12272942
H      0.44852220     1.85943819     0.96084925
H     -2.13223063    -0.19264511    -0.28426568
H      0.16213620    -3.68026272     0.04144972
H      2.14180623    -2.44476859     0.31488547
      14
Molecule       4301 -1520.35315937   CC1=CC(=O)OC=C1
C     -0.02473759     1.53044897     0.03481789
C      0.00255366     0.02867166    -0.00652495
C     -0.02829029    -0.66526446    -1.17509234
C     -0.00232226    -2.11075200    -1.22940825
O     -0.02551200    -2.81457735    -2.20189269
O      0.05783975    -2.75167013     0.03109517
C      0.08759218    -2.05441939     1.17355352
C      0.06351041    -0.70886802     1.22605278
H      0.86871206     1.91871177     0.53720084
H     -0.07296253     1.96063672    -0.96748604
H     -0.88947790     1.88495378     0.60743807
H     -0.07438348    -0.16795470    -2.13644693
H      0.13299442    -2.70276154     2.04149422
H      0.08998995    -0.20508414     2.18357162
      13
Molecule       4302 -1407.87396957   CC1=CC(=O)OC=N1
C      0.02663286     1.50886904     0.02208622
C     -0.03163838     0.01328658     0.01491903
C     -1.18247916    -0.68772417    -0.15140965
C     -1.18858238    -2.12968566    -0.15077358
O     -2.10368079    -2.88864116    -0.28251204
O      0.10910908    -2.69347622     0.03780033
C      1.17120172    -1.90153556     0.19110936
N      1.19229370    -0.62127795     0.19307540
H      0.70021424     1.85778591    -0.76787908
H     -0.95860650     1.95583971    -0.12135097
H      0.44787470     1.85930284     0.97036605
H     -2.13979409    -0.20214428    -0.29075783
H      2.08338588    -2.47748481     0.32388161
      14
Molecule       4304 -1451.87054098   CC1=NC(=N)OC=C1
C     -0.02772784     1.49536993     0.00044427
C      0.00225521    -0.00565733    -0.01502004
N     -0.02903030    -0.60926574    -1.16188355
C     -0.00357007    -1.98591543    -1.22471320
N     -0.03127128    -2.62835876    -2.31332086
O      0.05763076    -2.72054525    -0.00131154
C      0.08858268    -2.06490665     1.16221489
C      0.06438990    -0.72404310     1.23875634
H      0.86417725     1.88950379     0.50138559
H     -0.07393225     1.87996045    -1.01822989
H     -0.89475340     1.85368021     0.56760362
H     -0.00401061    -3.63132489    -2.13372147
H      0.13440746    -2.73995887     2.01057668
H      0.09033392    -0.21659750     2.19277938
      13
Molecule       4305 -1341.32847291   CC1=NC(=N)OC=N1
C     -0.00264423     1.47634288    -0.01591826
C     -0.04321448    -0.01725845     0.00334441
N     -1.16791009    -0.63129919    -0.15933088
C     -1.18934764    -2.00752145    -0.13922592
N     -2.22868188    -2.70319070    -0.28739176
O      0.06816652    -2.66700750     0.06553452
C      1.15311789    -1.91172171     0.21984881
N      1.19929109    -0.63430002     0.20521424
H      0.67709782     1.81513694    -0.80520211
H     -0.99918785     1.88550625    -0.17607029
H      0.41061359     1.84477625     0.92920748
H     -2.00988922    -3.69711823    -0.23680243
H      2.04770040    -2.51311425     0.36793522
      14
Molecule       4306 -1478.09165165   CC1=NC(=O)NC=C1
C     -0.02399245     1.49792548     0.00561953
C      0.00309796    -0.00777125     0.00398971
N     -0.03025071    -0.60885680    -1.15826531
C     -0.00798809    -1.99216707    -1.23444572
O     -0.03567401    -2.63547430    -2.26021866
N      0.05150774    -2.67743036     0.00773748
C      0.08588999    -2.05717352     1.20750433
C      0.06322450    -0.69985715     1.25647736
H      0.86998000     1.89710604     0.49824156
H     -0.07134746     1.87003387    -1.01753124
H     -0.88959731     1.86555213     0.56842153
H      0.06688892    -3.68468854    -0.06490270
H      0.13067513    -2.69300560     2.08488760
H      0.08940730    -0.17007190     2.19817210
      13
Molecule       4307 -1365.88793851   CC1=NC(=O)NC=N1
C     -0.02306103     1.48041286     0.02856637
C      0.00359973    -0.01735631    -0.01666612
N     -0.03379802    -0.60801469    -1.17963720
C     -0.00963590    -1.98978594    -1.23832101
O     -0.03867639    -2.66105433    -2.24031479
N      0.05597426    -2.62655175     0.03457420
C      0.09058492    -1.92503815     1.18118540
N      0.06742397    -0.62949729     1.22341607
H      0.87143562     1.84901758     0.54152560
H     -0.07530268     1.89340227    -0.97778831
H     -0.88199545     1.81562486     0.61924142
H      0.07513392    -3.63735778     0.02815156
H      0.14035267    -2.49899961     2.10469918
      13
Molecule       4308 -1403.53474160   CC1=NC(=O)OC=C1
C     -0.02547476     1.50416843     0.00725236
C      0.00303585     0.00293014    -0.00010735
N     -0.03143951    -0.60106426    -1.15638296
C     -0.00839193    -1.97499125    -1.22942086
O     -0.03522617    -2.63850620    -2.21987709
O      0.05486286    -2.70317021     0.01007400
C      0.08847336    -2.05428152     1.16737709
C      0.06587504    -0.70821836     1.24469594
H      0.86660252     1.89872288     0.50690792
H     -0.07104949     1.88378609    -1.01309764
H     -0.89244012     1.86476157     0.57253464
H      0.13513327    -2.72557637     2.01956971
H      0.09402846    -0.19986687     2.19812976
      12
Molecule       4309 -1292.37332169   CC1=NC(=O)OC=N1
C     -0.02459543     1.48607620     0.03286331
C      0.00305140    -0.00702366    -0.02281322
N     -0.03577510    -0.59926117    -1.18083480
C     -0.01035156    -1.97041897    -1.23666166
O     -0.03856943    -2.66653639    -2.19918247
O      0.05936115    -2.65062472     0.04135595
C      0.09291254    -1.92288031     1.14387355
N      0.07002608    -0.63993077     1.21048013
H      0.86978992     1.84788751     0.55117597
H     -0.07794818     1.90835150    -0.96937594
H     -0.88281562     1.81257984     0.62976677
H      0.14494577    -2.53285211     2.04372600
      14
Molecule       4310 -1453.27678970   NC1=CC(=N)OC=C1
N      0.02236938     1.39227986     0.16055096
C     -0.01861580     0.01783462     0.05672405
C     -1.17726605    -0.69872790     0.03596275
C     -1.18941708    -2.13624998    -0.00511007
N     -2.23747354    -2.85611583    -0.02071213
O      0.07653043    -2.76422721    -0.03783307
C      1.20643372    -2.03928696    -0.02064951
C      1.23862843    -0.69923145     0.02552594
H      0.84455675     1.84950349    -0.20142150
H     -0.83334460     1.88493793    -0.04520017
H     -2.14848224    -0.22017717     0.05356744
H     -1.99320097    -3.84507987    -0.05610970
H      2.08737800    -2.67015217    -0.04782341
H      2.18655480    -0.17748997     0.05078155
      13
Molecule       4311 -1344.27211983   NC1=CC(=N)OC=N1
N      0.05204247     1.36102118     0.13563716
C     -0.04450957     0.00212157     0.05149426
C     -1.21455667    -0.69639309     0.03084575
C     -1.20634377    -2.12817314    -0.00434236
N     -2.21650326    -2.89325747    -0.02194597
O      0.10039295    -2.70082041    -0.02317858
C      1.17263776    -1.90732509    -0.01100721
N      1.19960440    -0.63190119     0.02493879
H      0.94821794     1.75357636    -0.10202524
H     -0.75737644     1.91879139    -0.07818977
H     -2.18144355    -0.21147825     0.04647730
H     -1.93509993    -3.87201443    -0.04850172
H      2.09387599    -2.48355888    -0.03714057
      14
Molecule       4312 -1478.97644000   NC1=CC(=O)NC=C1
N      0.01721307     1.39321767     0.15941688
C     -0.00011572     0.01641786     0.05824895
C     -1.17578233    -0.69812057     0.03561582
C     -1.20999083    -2.13465378    -0.00808721
O     -2.19514417    -2.85758433    -0.03023988
N      0.08015516    -2.72466253    -0.03382026
C      1.24671175    -2.03285714    -0.01661151
C      1.25633504    -0.67687102     0.02906884
H      0.84094767     1.86295611    -0.18198668
H     -0.84090387     1.87151315    -0.06752238
H     -2.13732229    -0.19841623     0.05314908
H      0.07490311    -3.73365383    -0.06845003
H      2.15561438    -2.62262267    -0.04082214
H      2.19249756    -0.13483150     0.05520702
      13
Molecule       4313 -1368.71047610   NC1=CC(=O)NC=N1
N      0.03746768     1.35878418     0.13409763
C     -0.02548535    -0.00333065     0.05121052
C     -1.21186193    -0.70300977     0.02879434
C     -1.21983471    -2.13318371    -0.00903152
O     -2.16715519    -2.89841988    -0.03118676
N      0.10669793    -2.66648439    -0.02311421
C      1.21525921    -1.90190531    -0.00808717
N      1.21647836    -0.60721463     0.02778754
H      0.92928448     1.77174204    -0.08507811
H     -0.78094900     1.89835704    -0.09093994
H     -2.17025494    -0.19970193     0.04520502
H      0.16807844    -3.67485585    -0.05223002
H      2.16539412    -2.43112316    -0.02950420
      13
Molecule       4314 -1405.97010585   NC1=CC(=O)OC=C1
N      0.01787772     1.39261837    -0.11951110
C     -0.00804584     0.02585801    -0.04461006
C     -1.17629021    -0.69389609    -0.01878610
C     -1.20217658    -2.12433093     0.00685903
O     -2.15097857    -2.86143699     0.02937272
O      0.08562245    -2.75182525     0.01258776
C      1.20676832    -2.03240548    -0.00961548
C      1.24238537    -0.68700348    -0.03829904
H      0.86290116     1.86794535     0.15052213
H     -0.83326832     1.89309753     0.07930558
H     -2.14354856    -0.20626234    -0.01967385
H      2.09413099    -2.65651992    -0.00187225
H      2.19067782    -0.16607889    -0.06474362
      12
Molecule       4315 -1296.94535568   NC1=CC(=O)OC=N1
N      0.04610680     1.35550274     0.08667178
C     -0.03265127     0.00443106     0.03108324
C     -1.21429391    -0.69707247     0.01653611
C     -1.21906202    -2.11923480    -0.01029656
O     -2.12458004    -2.90214668    -0.02462371
O      0.11796105    -2.69147499    -0.02425780
C      1.17893501    -1.90289824    -0.01369541
N      1.20440188    -0.62013095     0.01270670
H      0.95001910     1.77467164    -0.04990429
H     -0.77241259     1.92302262    -0.04437575
H     -2.17729966    -0.20349156     0.02884741
H      2.10920530    -2.46623485    -0.03128431
      13
Molecule       4316 -1342.70711122   NC1=NC(=N)OC=C1
N     -0.01439182     1.34226644     0.09731566
C     -0.00588005    -0.01380133     0.03350188
N     -1.15186059    -0.63536424     0.02164297
C     -1.19716827    -1.99773804    -0.00000686
N     -2.26453939    -2.67740722     0.00004949
O      0.05109294    -2.71902212    -0.03199627
C      1.19990264    -2.04433639    -0.02358425
C      1.26689956    -0.70386971     0.01046454
H      0.81713307     1.86774340    -0.10590827
H     -0.90561267     1.79917862    -0.01277523
H     -2.04833573    -3.67227816    -0.02243785
H      2.06355483    -2.70124622    -0.04664749
H      2.21557697    -0.18593724     0.02475225
      12
Molecule       4317 -1234.69704387   NC1=NC(=N)OC=N1
N      0.01648924     1.31174845     0.00798825
C     -0.03456482    -0.03171278     0.00132477
N     -1.18933310    -0.63519363     0.00421034
C     -1.21567515    -1.99313795    -0.00325260
N     -2.25029837    -2.71425809    -0.00117558
O      0.07605487    -2.66455847    -0.01380260
C      1.16861979    -1.91769005    -0.01567511
N      1.22552462    -0.63831568    -0.00899962
H      0.90854856     1.77209473     0.00541990
H     -0.83965344     1.83806858     0.01534559
H     -2.00189601    -3.70126949    -0.00782006
H      2.07775946    -2.51598315    -0.02381472
      13
Molecule       4318 -1368.74185158   NC1=NC(=O)NC=C1
N     -0.01325336     1.34778042    -0.09152639
C      0.01476342    -0.01175872    -0.03716885
N     -1.14573254    -0.63208575    -0.01909931
C     -1.20068403    -2.00112901    -0.00748073
O     -2.21160111    -2.67140441     0.00495869
N      0.05791544    -2.67545633    -0.00365704
C      1.24737041    -2.03532309    -0.01521272
C      1.28789256    -0.68030982    -0.03355418
H      0.80932200     1.87998716     0.13016148
H     -0.90982297     1.78306757     0.05446181
H     -0.00036606    -3.68242851     0.01069145
H      2.13687619    -2.65547531    -0.01014391
H      2.22422712    -0.14072590    -0.05274397
      12
Molecule       4319 -1259.41715189   NC1=NC(=O)NC=N1
N      0.01394683     1.31668702     0.00785772
C     -0.01038400    -0.02953399     0.00086349
N     -1.17957595    -0.63457399     0.00408686
C     -1.21097683    -1.99905530    -0.00301434
O     -2.19177389    -2.70628026    -0.00123800
N      0.08347904    -2.62311864    -0.01336926
C      1.21823046    -1.90640896    -0.01579442
N      1.24806842    -0.61080568    -0.00912400
H      0.89593158     1.79597472     0.00561430
H     -0.85374661     1.82293295     0.01536581
H      0.08997335    -3.63273750    -0.01873260
H      2.15316484    -2.46350884    -0.02386641
      12
Molecule       4320 -1295.94761563   NC1=NC(=O)OC=C1
N     -0.01315623     1.34500229     0.00798982
C      0.01144890    -0.00370123     0.00081961
N     -1.14570083    -0.62888163     0.00403856
C     -1.20213941    -1.98357727    -0.00275671
O     -2.17223592    -2.67992461    -0.00104290
O      0.06481841    -2.70534576    -0.01377598
C      1.20719696    -2.03547812    -0.01666136
C      1.27612047    -0.69019655    -0.00993614
H      0.82757862     1.89256957     0.00630470
H     -0.90814197     1.80559595     0.01557083
H      2.07597811    -2.68736742    -0.02502124
H      2.22512920    -0.17273344    -0.01256282
      11
Molecule       4321 -1187.65516901   NC1=NC(=O)OC=N1
N      0.01888209     1.31897307     0.00787495
C     -0.01334605    -0.02084825     0.00098240
N     -1.18070614    -0.62635082     0.00417324
C     -1.22068008    -1.97425943    -0.00267155
O     -2.15320081    -2.71243338    -0.00176598
O      0.09929798    -2.65002915    -0.01362573
C      1.18232901    -1.90692386    -0.01566092
N      1.23553256    -0.62097729    -0.00909098
H      0.90548202     1.79112589     0.00551368
H     -0.84519593     1.83302532     0.01536249
H      2.10030504    -2.49291127    -0.02384929
      14
Molecule       4322 -1466.99853925   [O-]C1=CC(=[NH2+])NC=C1
O      0.01277030    -0.08407876     0.02929169
C     -0.01160988     1.14357640     0.01593160
C     -1.24420976     1.92461993     0.02267425
C     -1.24407059     3.28487353     0.00134368
N     -2.37900275     4.09537778    -0.07820180
H     -3.23494753     3.56209234    -0.00922403
H     -2.38905961     4.85398390     0.59387567
N     -0.05542026     3.97627552     0.00189233
C      1.15043018     3.31120526    -0.00045074
C      1.20930740     1.96530135     0.01481459
H     -2.18355230     1.38517584     0.06072676
H     -0.07778202     4.96598017    -0.18105620
H      2.02476440     3.95115026    -0.01011539
H      2.16467830     1.45605757     0.02705060
      13
Molecule       4323 -1349.40577480   OC1=CC(=N)NC=N1
O      0.01183177     1.32739588     0.00814643
C     -0.01720608    -0.01688656     0.00084681
C     -1.19746670    -0.69044516     0.00361419
C     -1.21128396    -2.13146472    -0.00430970
N     -2.27583271    -2.84464786    -0.00240215
N      0.10859293    -2.66792994    -0.01456779
C      1.22425671    -1.90509278    -0.01648746
N      1.22836025    -0.61246731    -0.00933265
H      0.94548030     1.57784977     0.00439341
H     -2.14463476    -0.17052461     0.01172001
H     -2.06797894    -3.84365519    -0.00909599
H      0.20306074    -3.67303531    -0.02067575
H      2.16847524    -2.44424433    -0.02469265
      13
Molecule       4324 -1385.34700715   OC1=CC(=N)OC=C1
O     -0.02393058     1.36270115     0.00840974
C     -0.00340629     0.00965961     0.00074370
C     -1.16825311    -0.68160569     0.00346197
C     -1.18725579    -2.12247399    -0.00444671
N     -2.23747235    -2.83582487    -0.00252073
O      0.07845134    -2.75630745    -0.01511741
C      1.21342761    -2.04324285    -0.01755564
C      1.25321001    -0.70054880    -0.01029937
H      0.87732923     1.70073494     0.00514680
H     -2.12457350    -0.17759390     0.01165417
H     -2.00156014    -3.82756956    -0.00938054
H      2.09026953    -2.68006755    -0.02605295
H      2.20477168    -0.18327023    -0.01278423
      12
Molecule       4325 -1278.60764647   OC1=CC(=N)OC=N1
O      0.02851388     1.32916210     0.00819530
C     -0.02570636    -0.00934755     0.00097178
C     -1.20246251    -0.67793270     0.00373164
C     -1.20282344    -2.11469176    -0.00438789
N     -2.21659243    -2.87032277    -0.00299142
O      0.10390305    -2.69496039    -0.01488510
C      1.18320822    -1.91561889    -0.01643271
N      1.21169847    -0.63713265    -0.00943163
H      0.96488412     1.56984447     0.00434490
H     -2.15456836    -0.16788144     0.01189191
H     -1.94894245    -3.85322921    -0.01001103
H      2.10102209    -2.49684862    -0.02488172
      13
Molecule       4326 -1413.04339258   OC1=CC(=O)NC=C1
O     -0.08136671     1.35511361     0.01059163
C      0.01526237     0.00527212     0.00274068
C      1.20941291    -0.66466663    -0.00751241
C      1.27539234    -2.10560373    -0.01576555
O      2.27698315    -2.80278017    -0.02484887
N     -0.00213658    -2.71769835    -0.01184855
C     -1.18585429    -2.05295725    -0.00166987
C     -1.22799638    -0.69603328     0.00584800
H      0.80448849     1.73599963     0.00774901
H      2.15795792    -0.13889678    -0.00988125
H      0.02364803    -3.72729562    -0.01738812
H     -2.07919490    -2.66582014     0.00003281
H     -2.16209469    -0.15382604     0.01397658
      12
Molecule       4327 -1303.65343190   OC1=CC(=O)NC=N1
O      0.01392883     1.32611209     0.00784062
C     -0.00936511    -0.01484325     0.00091931
C     -1.20135430    -0.68532714     0.00389427
C     -1.21609771    -2.12055684    -0.00363972
O     -2.16485367    -2.87988912    -0.00226776
N      0.11067641    -2.66013213    -0.01359784
C      1.22520797    -1.90807694    -0.01572894
N      1.22603595    -0.60973266    -0.00895010
H      0.94627187     1.58348192     0.00410076
H     -2.14403686    -0.15675046     0.01185495
H      0.16453942    -3.66980409    -0.01914570
H      2.17267179    -2.44093060    -0.02365332
      11
Molecule       4328 -1230.60944718   OC1=CC(=O)OC=N1
O      0.02393295     1.32817074     0.00793650
C     -0.01344700    -0.00631083     0.00086859
C     -1.20109456    -0.67486145     0.00382116
C     -1.21555656    -2.10325871    -0.00423228
O     -2.12396025    -2.87786401    -0.00192955
O      0.12139360    -2.68309177    -0.01388632
C      1.18971390    -1.90946910    -0.01555188
N      1.21608634    -0.62327570    -0.00912489
H      0.95755856     1.58276688     0.00413978
H     -2.14853845    -0.15538807     0.01218001
H      2.11649455    -2.47773194    -0.02343678
      12
Molecule       4330 -1278.38111555   OC1=NC(=N)OC=C1
O     -0.04129770     1.31125308     0.00987552
C      0.01885528    -0.02340739     0.00253098
N      1.17585649    -0.59879636    -0.00705142
C      1.25749377    -1.96763348    -0.01475199
N      2.34496213    -2.60963569    -0.02424282
O      0.02858814    -2.70668098    -0.01169435
C     -1.13935890    -2.06103568    -0.00168442
C     -1.23896121    -0.72074418     0.00594302
H      0.87652429     1.62558049     0.00634302
H      2.16685145    -3.61229704    -0.02851438
H     -1.98341215    -2.74232205    -0.00051039
H     -2.18615393    -0.20388308     0.01401209
      11
Molecule       4331 -1165.32712708   OC1=NC(=N)OC=N1
O      0.00368581     1.28877670     0.00788090
C     -0.02956923    -0.03907714     0.00057996
N     -1.17734632    -0.62195137     0.00393173
C     -1.20953282    -1.98583319    -0.00291447
N     -2.24673744    -2.69703819    -0.00115017
O      0.08321204    -2.66029885    -0.01362372
C      1.17639538    -1.92047702    -0.01572199
N      1.22791221    -0.63808019    -0.00925615
H      0.93551577     1.54880887     0.00431088
H     -2.01344877    -3.68787505    -0.00767907
H      2.08614512    -2.51701529    -0.02382969
      12
Molecule       4332 -1305.01889251   OC1=NC(=O)NC=C1
O     -0.04546972     1.31730388     0.00992846
C     -0.00201857    -0.02124376     0.00277163
N      1.16889413    -0.59542688    -0.00679931
C      1.26356879    -1.96996743    -0.01441013
O      2.29247131    -2.60736554    -0.02351728
N      0.02021204    -2.66444026    -0.01095809
C     -1.18504437    -2.05222363    -0.00099146
C     -1.25926592    -0.69669927     0.00640955
H      0.87783276     1.61372915     0.00623585
H      0.09850447    -3.67062843    -0.01658174
H     -2.05765740    -2.69520006     0.00063105
H     -2.19451281    -0.15886473     0.01446722
      11
Molecule       4333 -1191.97870925   OC1=NC(=O)NC=N1
O     -0.06562017     1.29012109     0.00983074
C      0.00405157    -0.03810768     0.00240975
N      1.18743216    -0.59340838    -0.00706508
C      1.27004495    -1.96366319    -0.01485829
O      2.27588361    -2.62914655    -0.02385783
N     -0.00444285    -2.61962868    -0.01131981
C     -1.15884732    -1.93568647    -0.00133470
N     -1.22606516    -0.63820390     0.00594573
H      0.84938456     1.60931031     0.00649543
H      0.01581678    -3.62989755    -0.01679527
H     -2.07749784    -2.51847469     0.00061610
      11
Molecule       4334 -1230.68725836   OC1=NC(=O)OC=C1
O     -0.04940454     1.31978178     0.01002101
C      0.00027963    -0.01143041     0.00272951
N      1.16739798    -0.58828819    -0.00715588
C      1.26111792    -1.95136583    -0.01482079
O      2.25317787    -2.61192734    -0.02428005
O      0.01751832    -2.68928506    -0.01139567
C     -1.14514788    -2.05028160    -0.00122378
C     -1.24858027    -0.70556113     0.00643946
H      0.87028482     1.62972213     0.00623854
H     -1.99271967    -2.72823577     0.00019534
H     -2.19680728    -0.19065946     0.01470422
      10
Molecule       4335 -1118.62347983   OC1=NC(=O)OC=N1
O     -0.07385300     1.29033152     0.00954186
C      0.00775709    -0.03027585     0.00276593
N      1.18867737    -0.58507318    -0.00675861
C      1.27437697    -1.94225776    -0.01412943
O      2.23818791    -2.63548020    -0.02313560
O     -0.01276057    -2.64514284    -0.01050742
C     -1.12163176    -1.93629935    -0.00072742
N     -1.21418577    -0.65097329     0.00632542
H      0.83552562     1.62708091     0.00605703
H     -2.01769413    -2.55330598     0.00114168
      18
Molecule       4336 -1888.11700636   CC1=CC=CC(C)=C1
C     -0.01911747     1.52772628     0.00480155
C     -0.00880955     0.01815604    -0.00887487
C      0.01888262    -0.68640079    -1.21524544
C      0.05027165    -2.07751726    -1.21896354
C      0.05368927    -2.78333952    -0.01977767
C      0.02643628    -2.10484931     1.20143633
C      0.05379873    -2.86182961     2.50731761
C     -0.00900616    -0.70849444     1.18414576
H      0.99744109     1.93303667    -0.07364505
H     -0.59203336     1.93166404    -0.83545333
H     -0.45310271     1.91711239     0.93021461
H      0.00951008    -0.14195692    -2.15502502
H      0.06403552    -2.61491991    -2.16200893
H      0.07137948    -3.86928232    -0.03008191
H      1.08132951    -3.10873827     2.80234617
H     -0.38490824    -2.27537391     3.31970269
H     -0.49538356    -3.80549632     2.43447282
H     -0.04095655    -0.17054577     2.12868732
      17
Molecule       4337 -1768.50742647   CC1=CC(C)=CN=C1
C      0.04857758     1.52522916     0.02092885
C      0.00249541     0.01886446     0.00127349
C      0.07065767    -0.70327239    -1.18947349
C      0.02550116    -2.09675812    -1.17660550
C      0.09726408    -2.90598055    -2.44611488
C     -0.08963791    -2.71165453     0.07280458
N     -0.15720840    -2.05284621     1.23008339
C     -0.11115164    -0.72117085     1.18102508
H      0.97762777     1.90292207    -0.42042372
H     -0.77896871     1.95836815    -0.55192556
H     -0.01583211     1.90908955     1.04258439
H      0.15979686    -0.17504628    -2.13649564
H      1.03099379    -2.71837333    -2.98794198
H      0.04333510    -3.97737131    -2.23518597
H     -0.72487995    -2.65706980    -3.12632137
H     -0.12904563    -3.79795913     0.13615238
H     -0.16784351    -0.20361275     2.13734269
      17
Molecule       4338 -1770.51357424   CC1=CC(C)=NC=C1
C      0.13134471     1.53071278     0.02673412
C      0.07644832     0.02499136     0.01013629
C      0.04585105    -0.69032987    -1.18717237
C     -0.03055359    -2.08442448    -1.17453991
C     -0.06424391    -2.88370915    -2.45177830
N     -0.07474463    -2.78668109    -0.03285615
C     -0.04250533    -2.10329934     1.11187947
C      0.03292517    -0.71706251     1.19081847
H      0.72530519     1.89866937     0.86843380
H      0.56099431     1.92568695    -0.89785125
H     -0.87429989     1.95619742     0.12936791
H      0.08362521    -0.16281222    -2.13559758
H     -0.02736807    -2.24115367    -3.33490866
H      0.78112466    -3.57830481    -2.48843892
H     -0.97491804    -3.48954078    -2.49707370
H     -0.07574435    -2.69803205     2.02261718
H      0.05948105    -0.22609881     2.15840481
      16
Molecule       4339 -1654.90687726   CC1=CC(C)=NC=N1
C     -0.07379122     1.51406961     0.03952264
C     -0.03661756     0.01210595    -0.01757526
C      0.05333385    -0.68578412    -1.22058449
C      0.08174674    -2.07846340    -1.17579720
C      0.17731187    -2.92081796    -2.41751086
N      0.02398162    -2.72954175    -0.00459629
C     -0.06038290    -1.97009504     1.08595783
N     -0.09430145    -0.64058733     1.15272659
H     -0.02276191     1.96076448    -0.95602104
H     -0.99220794     1.84875938     0.53207262
H      0.76173574     1.88810732     0.63960976
H      0.10002856    -0.15868623    -2.16720752
H      1.06997873    -3.55284327    -2.37508367
H     -0.68396674    -3.59316714    -2.48267415
H      0.21876117    -2.30962095    -3.32193218
H     -0.10720626    -2.49906248     2.03596010
      17
Molecule       4340 -1771.55523996   CC1=CC=CC(C)=N1
C      0.05167080     1.49166056     0.04614307
C      0.04749673    -0.01440110    -0.01875254
C      0.11475720    -0.69444187    -1.23748671
C      0.10704208    -2.08367185    -1.22949474
C      0.03284920    -2.74899236    -0.01217412
C     -0.03149986    -1.99599831     1.16307984
C     -0.11366669    -2.65242714     2.51763526
N     -0.02395330    -0.65736462     1.15328077
H      0.11086127     1.94063508    -0.94840138
H     -0.85531299     1.85409024     0.54055413
H      0.90020694     1.84490907     0.64082943
H      0.17172978    -0.14157657    -2.16865507
H      0.15818194    -2.64055950    -2.15986919
H      0.02459201    -3.83246122     0.03260101
H      0.73216363    -2.34588694     3.14136077
H     -1.02322720    -2.33732030     3.03902721
H     -0.11451417    -3.74253070     2.44103526
      17
Molecule       4341 -1770.18726932   CC1=CC=CC(N)=C1
C     -0.01723825     1.51791925     0.01467063
C     -0.00408820     0.00815801    -0.00334249
C     -0.01457703    -0.69093893    -1.21394845
C      0.02720686    -2.08230293    -1.21242134
C      0.07739166    -2.79374355    -0.02018375
C      0.08602844    -2.11005931     1.20275571
N      0.19387881    -2.80764773     2.40946104
C      0.04157612    -0.70991822     1.19091886
H      1.00184348     1.92328579    -0.01545316
H     -0.55156995     1.92216795    -0.85006424
H     -0.49297709     1.90568542     0.92043926
H     -0.05802269    -0.14675065    -2.15179772
H      0.01410728    -2.62334065    -2.15355123
H      0.10921175    -3.87932592    -0.02890563
H     -0.15017096    -3.75655200     2.37739321
H     -0.16972972    -2.31548494     3.21284922
H      0.04597445    -0.17401966     2.13722422
      16
Molecule       4342 -1704.89051650   CC1=CC=CC(O)=C1
C      0.00106996     1.50852220     0.03759734
C      0.00374117    -0.00053292    -0.00037099
C     -0.06952007    -0.69173998    -1.21041979
C     -0.04534589    -2.08592696    -1.22698181
C      0.04967867    -2.81185405    -0.04751748
C      0.12091881    -2.12675305     1.16715505
O      0.21028563    -2.87299058     2.30564813
C      0.09692345    -0.73322688     1.18677950
H      0.99893700     1.90261637     0.26538767
H     -0.30738420     1.92934469    -0.92288721
H     -0.67767151     1.88974581     0.80774190
H     -0.14622244    -0.13873733    -2.14083612
H     -0.10431328    -2.61383549    -2.17344057
H      0.06702546    -3.89537460    -0.04312182
H      0.25148428    -2.28212259     3.06467841
H      0.15058223    -0.21010741     2.13978662
      15
Molecule       4343 -1595.35497363   CC1=CC=CC(O)=N1
C      0.01245913     1.47708682     0.07489871
C      0.01678062    -0.02596027    -0.01080568
C     -0.12767378    -0.69707626    -1.22158905
C     -0.11369295    -2.09346777    -1.22198665
C      0.04192762    -2.77940288    -0.03087542
C      0.17918943    -2.01009346     1.13030429
O      0.33318306    -2.64438472     2.31264568
N      0.16850071    -0.68507490     1.15126900
H      0.95022338     1.83758786     0.51019997
H     -0.11584872     1.93642810    -0.90787246
H     -0.79509693     1.82004091     0.72993032
H     -0.24838021    -0.14074071    -2.14343090
H     -0.22445914    -2.64020010    -2.15298037
H      0.05994212    -3.86011303     0.02650855
H      0.40905907    -1.94473586     2.97659186
      15
Molecule       4344 -1545.17366890   CC1=CC=NC(N)=N1
C      0.00239643     1.49232400     0.03633714
C     -0.01562327    -0.01125973    -0.01375672
C     -0.09637070    -0.71270034    -1.21795003
C     -0.09370330    -2.10009361    -1.13321666
N     -0.02931349    -2.76136902     0.01837237
C      0.03153750    -1.98864671     1.11857053
N      0.04697988    -2.63881175     2.31924336
N      0.05096840    -0.64789547     1.15863913
H      0.89800078     1.84122914     0.55971339
H     -0.01875689     1.93162169    -0.96342670
H     -0.85980659     1.86017806     0.60196278
H     -0.14827720    -0.20301904    -2.17150483
H     -0.14259038    -2.71097923    -2.03299221
H      0.27151763    -3.61912235     2.30043948
H      0.32841824    -2.10257714     3.12231810
      15
Molecule       4345 -1594.26436217   CC1=CC=NC(O)=C1
C     -0.06779801     1.53009102    -0.01505402
C      0.00132298     0.02541601     0.01225582
C      0.07719523    -0.71450194    -1.17884355
C      0.13894010    -2.09506447    -1.10623988
N      0.13091352    -2.78213206     0.04494787
C      0.05904447    -2.07442675     1.16423488
O      0.05035610    -2.75710302     2.32925378
C     -0.00757254    -0.67684893     1.20866364
H      0.81150025     1.95351876    -0.51276577
H     -0.94626850     1.87164440    -0.57345493
H     -0.12208637     1.94814689     0.99290497
H      0.08753081    -0.21662219    -2.14216676
H      0.19829843    -2.69272592    -2.01244750
H      0.10237994    -3.69184269     2.08501483
H     -0.06428465    -0.17390064     2.16686113
      14
Molecule       4346 -1479.38683119   CC1=CC=NC(O)=N1
C     -0.03166267     1.50743577    -0.00004120
C      0.00537720     0.00495841    -0.02182546
C     -0.12099699    -0.72734382    -1.20458976
C     -0.07087516    -2.11009629    -1.09582306
N      0.08948504    -2.73536745     0.07038390
C      0.19927052    -1.93164684     1.13403938
O      0.36176447    -2.52914394     2.32362750
N      0.16704996    -0.60460295     1.15843377
H      0.89637688     1.89832285     0.42872348
H     -0.16548196     1.92556805    -0.99992738
H     -0.84746177     1.85230974     0.64291549
H     -0.25202483    -0.24050245    -2.16245432
H     -0.16222819    -2.74586414    -1.97369567
H      0.36509533    -3.47962187     2.14606110
      16
Molecule       4347 -1649.90374426   CC1=CN=CC(C)=N1
C      0.04205812     1.49536017     0.04081373
C      0.04445162    -0.00821087    -0.00597810
C      0.11980912    -0.71145786    -1.21242357
N      0.12262554    -2.04249839    -1.26430386
C      0.04921481    -2.67849733    -0.09629187
C     -0.02701933    -1.99931899     1.12390984
C     -0.10952447    -2.72812264     2.43729624
N     -0.02871509    -0.66251153     1.15806322
H      0.10508693     1.92838163    -0.96048224
H     -0.86976091     1.86113566     0.52349198
H      0.88655305     1.86049922     0.63383502
H      0.17939432    -0.18110331    -2.15987494
H      0.05076154    -3.76552428    -0.12587761
H      0.73207435    -2.45258417     3.08070148
H     -1.02425988    -2.45137999     2.97101407
H     -0.10146102    -3.81170821     2.29642356
      16
Molecule       4348 -1650.22189156   CC1=CN=CC(N)=C1
C     -0.01216883     1.51743297     0.00878264
C     -0.00137879     0.01011596     0.00689021
C     -0.08788329    -0.71342936    -1.18404206
N     -0.08575834    -2.04757324    -1.24094114
C      0.00654059    -2.72164312    -0.10108430
C      0.10278468    -2.11104583     1.16053717
N      0.25982064    -2.87403888     2.31613218
C      0.09406185    -0.71521959     1.19306918
H      0.90618073     1.92313574     0.44786694
H     -0.09966534     1.91208822    -1.00687365
H     -0.85027690     1.91127949     0.59467543
H     -0.16485825    -0.18940678    -2.13410972
H      0.00717307    -3.80901441    -0.17270797
H     -0.07900162    -3.82274351     2.24541187
H     -0.05668976    -2.43156235     3.16670776
H      0.16577527    -0.19670382     2.14655919
      15
Molecule       4349 -1536.15761285   CC1=CN=CC(N)=N1
C     -0.00031684     1.48856190     0.04609063
C     -0.00444750    -0.01442127    -0.00513261
C     -0.13487627    -0.71182933    -1.20419904
N     -0.14337027    -2.05026769    -1.24757845
C     -0.01399602    -2.69132254    -0.09897490
C      0.12163286    -1.99757231     1.12253620
N      0.30859196    -2.66396653     2.31381457
N      0.11854160    -0.66472179     1.16068547
H      0.93885796     1.85390773     0.47415424
H     -0.12288958     1.92326764    -0.94878511
H     -0.80788014     1.85197541     0.68970255
H     -0.23894391    -0.18640398    -2.14878376
H     -0.01497219    -3.77934636    -0.12400720
H     -0.03804727    -3.60796456     2.37440230
H      0.14830870    -2.10065607     3.13540656
      15
Molecule       4350 -1584.04662549   CC1=CN=CC(O)=C1
C      0.00052885     1.50845908     0.03370906
C      0.00552952     0.00169135     0.01346055
C     -0.11479110    -0.71066400    -1.18016556
N     -0.11657443    -2.04467041    -1.25733475
C      0.00330982    -2.73863294    -0.13133077
C      0.13039926    -2.13013295     1.12282983
O      0.24684936    -2.93829731     2.21101659
C      0.13077745    -0.74153594     1.18904469
H      0.92865067     1.90591963     0.45950299
H     -0.10523032     1.91476897    -0.97538801
H     -0.82511885     1.89766369     0.63994523
H     -0.21477464    -0.17462923    -2.12134854
H      0.00146395    -3.82346809    -0.19809897
H      0.32701986    -2.39695611     3.00355519
H      0.22795764    -0.23916643     2.14976709
      14
Molecule       4351 -1472.46540175   CC1=CN=CC(O)=N1
C      0.02026779     1.47886572     0.07076642
C      0.00664821    -0.02196423     0.00149923
C     -0.17841282    -0.71263024    -1.19388834
N     -0.19015706    -2.05037676    -1.25307996
C     -0.01710761    -2.70961111    -0.11844888
C      0.16965046    -2.01521572     1.08794978
O      0.34311358    -2.71346309     2.22579838
N      0.18208986    -0.69442488     1.15184444
H      0.97349285     1.83503291     0.47462580
H     -0.13009694     1.92496094    -0.91491272
H     -0.76660446     1.83852585     0.74163901
H     -0.32090350    -0.17763667    -2.12803432
H     -0.02224192    -3.79501084    -0.13787537
H      0.45288517    -2.06064568     2.93171526
      16
Molecule       4352 -1655.21749445   CC1=NC(C)=NC=C1
C     -0.07358273     1.49925862    -0.00877522
C     -0.02653521    -0.00330953     0.02811714
N      0.01929642    -0.63368884    -1.15488178
C      0.06152552    -1.96874259    -1.14379456
C      0.11283174    -2.67404891    -2.47116180
N      0.06236323    -2.74505105    -0.04845875
C      0.01665828    -2.10809915     1.11938268
C     -0.02960924    -0.72298451     1.22044314
H      0.80452245     1.89020915    -0.53240024
H     -0.95198782     1.83429712    -0.56937004
H     -0.10843996     1.92971648     0.99459018
H      1.01281195    -3.29387779    -2.53495285
H     -0.74324737    -3.34846623    -2.57379798
H      0.10834117    -1.95103520    -3.28687544
H      0.01706108    -2.73144286     2.01176674
H     -0.06633783    -0.22734593     2.18336721
      15
Molecule       4353 -1540.67066095   CC1=NC=NC(C)=N1
C     -0.06788783     1.48555418     0.01344842
C     -0.00072054    -0.01294478     0.01110080
N      0.10158164    -0.62532388    -1.17677856
C      0.16415351    -1.95248443    -1.10784176
N      0.13349583    -2.68916498    -0.00035277
C      0.02979425    -1.98151262     1.13317120
C     -0.00162648    -2.74397349     2.42455816
N     -0.04109219    -0.64651626     1.18887532
H      0.88447009     1.89918252    -0.33580602
H     -0.83658244     1.82851835    -0.68464665
H     -0.27504652     1.85762503     1.01664118
H      0.24694220    -2.48909319    -2.05145704
H      0.96991951    -3.22019618     2.59645168
H     -0.22630285    -2.07739067     3.25701091
H     -0.74218345    -3.54658896     2.36967251
      15
Molecule       4354 -1543.74733988   CC1=NC=CC(N)=N1
C     -0.01801319     1.47344803     0.03004842
C     -0.00241586    -0.03064745    -0.00716292
N     -0.08673565    -0.61713534    -1.20501574
C     -0.06569115    -1.95854242    -1.19473139
C      0.03743751    -2.71083490    -0.04433010
C      0.11919665    -1.99034692     1.16155608
N      0.26618878    -2.61190321     2.37159986
N      0.09439455    -0.65334117     1.17362817
H      0.92270282     1.85073284     0.44469737
H     -0.15716075     1.87447361    -0.97388866
H     -0.81898046     1.82942721     0.68524416
H     -0.13626743    -2.44611276    -2.16501051
H      0.05723597    -3.79417888    -0.06750352
H     -0.00232705    -3.57781517     2.45537554
H      0.10888620    -2.03027106     3.17959455
      15
Molecule       4355 -1588.30364973   CC1=NC=CC(O)=C1
C      0.00709645     1.49269379     0.02150928
C      0.03604340    -0.01394534     0.02232944
N      0.08122577    -0.60784715    -1.17895148
C      0.10759676    -1.94260044    -1.20259707
C      0.09160104    -2.75423684    -0.07640292
C      0.04460549    -2.13002330     1.16856664
O      0.02839266    -2.90716177     2.27848038
C      0.01642399    -0.73598855     1.21563648
H      0.89380341     1.88746675    -0.48443270
H     -0.86343427     1.85365651    -0.53520488
H     -0.02999614     1.90220418     1.03402986
H      0.14410220    -2.39944303    -2.18929548
H      0.11442624    -3.83452705    -0.14846275
H     -0.00440243    -2.34433437     3.05997516
H     -0.02038090    -0.21796416     2.17018407
      14
Molecule       4356 -1479.95347224   CC1=NC=CC(O)=N1
C      0.00522436     1.46411931     0.05616331
C      0.01008806    -0.03772648     0.00098585
N     -0.11741702    -0.61818165    -1.19325412
C     -0.10848788    -1.95988598    -1.20056959
C      0.02288142    -2.72817221    -0.06077858
C      0.14913891    -2.00806819     1.13107220
O      0.28192971    -2.66793447     2.29180718
N      0.14388263    -0.68284028     1.17137613
H      0.93671715     1.83033472     0.49955965
H     -0.10922374     1.87708471    -0.94584087
H     -0.81121600     1.81756758     0.69402913
H     -0.21237888    -2.43361098    -2.17410401
H      0.02939153    -3.80970711    -0.07339909
H      0.35286149    -1.98990010     2.97974293
      15
Molecule       4357 -1543.41036730   CC1=NC=NC(N)=C1
C     -0.02558071     1.50371581    -0.01650197
C      0.03527520     0.00202188     0.02867297
N      0.12220691    -0.63051696    -1.15975838
C      0.17387106    -1.95631101    -1.10345842
N      0.14808316    -2.73624849    -0.02360177
C      0.06611932    -2.10032469     1.15377077
N      0.08450012    -2.88338170     2.27477088
C      0.00468671    -0.69764938     1.22258411
H      0.86763827     1.89966488    -0.51009302
H     -0.88531004     1.82602435    -0.61240482
H     -0.10155769     1.94074181     0.98194928
H      0.24218408    -2.47608631    -2.05759418
H     -0.07666745    -3.86621545     2.12057287
H     -0.25981057    -2.50170759     3.13948976
H     -0.06038110    -0.18464973     2.17603007
      14
Molecule       4358 -1433.12369559   CC1=NC=NC(N)=N1
C     -0.02644911     1.47877912     0.02056243
C      0.00903889    -0.02165350     0.01800698
N      0.04613403    -0.62945009    -1.18102012
C      0.07395326    -1.95908663    -1.11600672
N      0.07048922    -2.70710080    -0.01954748
C      0.03565112    -1.98991149     1.11871015
N      0.04613007    -2.67164482     2.28295340
N      0.00116661    -0.64580848     1.19266426
H      0.85914807     1.87154629    -0.48888651
H     -0.89608911     1.83098565    -0.54283860
H     -0.06558205     1.86180905     1.04023292
H      0.10164409    -2.49388618    -2.06421517
H     -0.00697108    -3.67432340     2.26319886
H     -0.05773404    -2.16854987     3.14586475
      14
Molecule       4359 -1479.53994350   CC1=NC=NC(O)=C1
C     -0.05968414     1.50889055    -0.03523187
C      0.01682550     0.00964821     0.03153514
N      0.14906624    -0.63885600    -1.14453345
C      0.21616985    -1.96085668    -1.07980603
N      0.16790544    -2.72477712     0.01612053
C      0.03753278    -2.06936584     1.16481010
O     -0.01576579    -2.79159882     2.29406792
C     -0.04454332    -0.67685275     1.23496048
H      0.84111787     1.90829132    -0.51174999
H     -0.90795631     1.81264017    -0.65666608
H     -0.16617932     1.95645902     0.95528915
H      0.32282055    -2.49107311    -2.02367522
H      0.05719466    -3.71887683     2.02460321
H     -0.15045629    -0.17467849     2.18796814
      13
Molecule       4360 -1365.77561432   CC1=NC=NC(O)=N1
C      0.00392910     1.46490556     0.06237196
C      0.03134593    -0.03341037     0.02602513
N      0.06134238    -0.62402379    -1.17839664
C      0.08469289    -1.95418098    -1.14064134
N      0.08105131    -2.72282859    -0.05366565
C      0.05026714    -2.02389880     1.07770991
O      0.04476941    -2.72906305     2.20777220
N      0.02449750    -0.69150245     1.18752117
H      0.88455156     1.86420825    -0.45025631
H     -0.87153401     1.83293794    -0.48148079
H     -0.02061411     1.82601994     1.09034096
H      0.10939013    -2.47186925    -2.09738000
H      0.02155362    -2.08651828     2.93140663
      16
Molecule       4361 -1652.32530330   NC1=CC=CC(N)=C1
N     -0.00571395     1.40673940     0.16612870
C      0.00103919     0.01288278     0.04906988
C     -1.20249871    -0.70628044     0.05065424
C     -1.16868087    -2.09447477    -0.00308548
C      0.03298598    -2.79013251    -0.05938263
C      1.24131726    -2.07905775    -0.06307931
N      2.46072601    -2.75380703    -0.18279241
C      1.21284260    -0.68222983    -0.00829982
H      0.80865170     1.86321199    -0.21935858
H     -0.85463080     1.84526951    -0.16090613
H     -2.14870500    -0.17709589     0.09947242
H     -2.10256760    -2.64827074    -0.00104065
H      0.04329300    -3.87430613    -0.10615295
H      2.43937714    -3.70841006     0.14613904
H      3.25313708    -2.25746446     0.19915821
H      2.14810070    -0.12761964    -0.01034631
      15
Molecule       4362 -1531.93447413   NC1=CC(N)=CN=C1
N     -0.01763687     1.40638463     0.15094300
C     -0.01050517     0.01548966     0.05931923
C     -1.19529248    -0.72176016     0.08239611
C     -1.14004220    -2.11600196     0.05362375
N     -2.29517528    -2.89145321     0.13945590
C      0.12732098    -2.71753521    -0.00767839
N      1.26014479    -2.02264957    -0.03520631
C      1.19900588    -0.69521048    -0.00227491
H      0.81366971     1.85443268    -0.20666423
H     -0.85467378     1.85365074    -0.19349931
H     -2.15494886    -0.21335067     0.13475815
H     -3.13452096    -2.44852092    -0.20496529
H     -2.19836308    -3.82942049    -0.22185188
H      0.21186785    -3.80248688    -0.03476037
H      2.14430918    -0.15587221    -0.02501724
      14
Molecule       4363 -1431.20790918   NC1=CC(N)=NC=N1
N      0.01280342     1.36977013    -0.15086210
C     -0.02505556     0.00209267    -0.05483879
C     -1.22717115    -0.70516243     0.00366938
C     -1.13430318    -2.09717370     0.05174889
N     -2.24226027    -2.89911587     0.15644925
N      0.05290598    -2.73445129     0.03917038
C      1.12198429    -1.94740666    -0.01519014
N      1.17001808    -0.62043363    -0.06137399
H      0.91308789     1.77969464     0.04372028
H     -0.78585135     1.89207093     0.16927591
H     -2.18597956    -0.19815547     0.01141119
H     -3.12725787    -2.53106506    -0.15110816
H     -2.07654939    -3.87262858    -0.04688148
H      2.08450221    -2.45639305    -0.02290533
      14
Molecule       4364 -1478.44619450   NC1=CC(O)=NC=C1
N      0.01437380     1.40153017     0.21250263
C     -0.00105882     0.02783899     0.07206225
C     -1.20251584    -0.68064615     0.01627543
C     -1.14207577    -2.06954523    -0.07010705
O     -2.30312256    -2.75905764    -0.12478090
N     -0.01892487    -2.78146396    -0.10731424
C      1.12521454    -2.08568545    -0.05433906
C      1.19915629    -0.70889486     0.03373861
H      0.86025386     1.87174218    -0.06905602
H     -0.82353870     1.89147669    -0.05996728
H     -2.16349299    -0.18043236     0.04175769
H     -2.04548496    -3.68980335    -0.18176887
H      2.03845841    -2.67508843    -0.08699351
H      2.15965515    -0.20757770     0.07682074
      15
Molecule       4365 -1586.94697426   NC1=CC=CC(O)=C1
N      0.00704454     1.39865939    -0.16373945
C      0.00496906     0.00477829    -0.06906353
C     -1.20107368    -0.70416739     0.00858370
C     -1.18443101    -2.09427264     0.03992079
C      0.00703617    -2.80907874    -0.00236664
C      1.20724434    -2.10102206    -0.07888581
O      2.36244959    -2.82581203    -0.11773288
C      1.21026399    -0.70781672    -0.11044637
H      0.85095377     1.84502614     0.16508832
H     -0.81460643     1.84412194     0.21822973
H     -2.14152612    -0.16350588     0.03948447
H     -2.12446015    -2.63348156     0.10160724
H      0.02886361    -3.89130420     0.02269762
H      3.10963783    -2.22211969    -0.17921593
H      2.15309798    -0.16888037    -0.17458652
      14
Molecule       4366 -1481.43753214   NC1=CC=CC(O)=N1
N      0.04684297     1.34908885    -0.18250598
C     -0.00540634    -0.02789468    -0.08215426
C     -1.22582886    -0.71376409     0.00443135
C     -1.18920473    -2.10112299     0.04566574
C      0.02376138    -2.77742558    -0.00078065
C      1.17313436    -1.99138640    -0.08506903
O      2.37862776    -2.59985497    -0.12877191
N      1.17458647    -0.66319067    -0.12030374
H      0.95098620     1.74348060     0.02877228
H     -0.73033618     1.86080848     0.20379923
H     -2.16295589    -0.17034443     0.03074429
H     -2.11634290    -2.66150253     0.11399116
H      0.09767147    -3.85588722     0.02895629
H      3.03021157    -1.88787452    -0.18872911
      14
Molecule       4367 -1422.22260109   NC1=CN=CC(N)=N1
N      0.03189006     1.35801917     0.17227740
C      0.00362251    -0.01563300     0.05538654
C     -1.20599020    -0.73339716     0.05633196
N     -1.21463367    -2.06041557    -0.00247201
C     -0.04658187    -2.68999531    -0.06414740
C      1.16372281    -1.97343178    -0.06909263
N      2.38190904    -2.60831244    -0.18906044
N      1.18358522    -0.63895867    -0.00829822
H      0.90520607     1.78111144    -0.10374980
H     -0.78956997     1.85717527    -0.12974991
H     -2.16304189    -0.22150046     0.11137627
H     -0.05715344    -3.77541128    -0.11683470
H      2.42625749    -3.56773212     0.11542498
H      3.17312354    -2.04467915     0.08326883
      14
Molecule       4368 -1465.75105043   NC1=CN=CC(O)=C1
N      0.00761531     1.39779861    -0.16097838
C      0.02029258     0.00859547    -0.06542046
C     -1.17466125    -0.72238694     0.02254452
N     -1.22047731    -2.05086914     0.05719279
C     -0.08171419    -2.73672059     0.00817426
C      1.16313875    -2.10527604    -0.07746650
O      2.27255458    -2.89199521    -0.11900098
C      1.21509255    -0.71622193    -0.11355282
H      0.83921825     1.86090119     0.17534811
H     -0.82947305     1.83609725     0.19510816
H     -2.12657479    -0.19578286     0.06350208
H     -0.13365653    -3.82081181     0.03842431
H      3.05596642    -2.33632748    -0.18750036
H      2.16983623    -0.19948212    -0.18466107
      13
Molecule       4369 -1358.41555576   NC1=CN=CC(O)=N1
N      0.06446504     1.34843054     0.13667201
C      0.01393929    -0.02300527     0.04316067
C     -1.20131972    -0.73074203     0.08134204
N     -1.23008520    -2.05736622     0.04027229
C     -0.07261452    -2.70984261    -0.03534657
C      1.13033602    -1.99718775    -0.07561325
O      2.29485494    -2.66890352    -0.15846523
N      1.18236240    -0.67187433    -0.04209988
H      0.93452050     1.76414295    -0.15844302
H     -0.76188570     1.85876755    -0.13023122
H     -2.15060379    -0.20580818     0.14738142
H     -0.08285576    -3.79332303    -0.06834246
H      2.99456127    -2.00122828    -0.17037447
      13
Molecule       4370 -1324.90466758   NC1=NC=NC(N)=N1
N     -0.00813307     1.32431778    -0.08419956
C      0.01461992    -0.02857970    -0.02957167
N     -1.18020106    -0.65596967    -0.02391555
C     -1.07792633    -1.98020949    -0.00370063
N      0.03453342    -2.70586986     0.01467578
C      1.15866610    -1.95916811     0.01610756
N      2.33456549    -2.62879935     0.06867498
N      1.21331113    -0.62254707    -0.00787475
H      0.84888317     1.82480537     0.07278704
H     -0.88927901     1.78639520     0.05648140
H     -2.01493196    -2.53542939    -0.00199644
H      2.31628734    -3.62380058    -0.07055454
H      3.18469694    -2.11770687    -0.09161318
      13
Molecule       4371 -1368.43248941   NC1=NC(O)=NC=C1
N     -0.01638894     1.36066098     0.17334788
C      0.02025832     0.00200027     0.05680769
N     -1.16320258    -0.62062062     0.00591330
C     -1.11878310    -1.94480281    -0.06423839
O     -2.31364065    -2.55465940    -0.11107121
N     -0.04398632    -2.73579559    -0.09847962
C      1.12728244    -2.08652961    -0.05144480
C      1.23396669    -0.71389847     0.02804609
H      0.80576942     1.89473774    -0.04936135
H     -0.90772511     1.79611013    -0.00272535
H     -2.12025106    -3.50071067    -0.16228315
H      2.01916391    -2.70828143    -0.07979875
H      2.19431093    -0.21584337     0.07063615
      14
Molecule       4372 -1474.58450123   NC1=NC=CC(O)=C1
N      0.00948663     1.36683897     0.16659648
C      0.03120642    -0.01197347     0.05817036
N     -1.15989486    -0.62156483     0.09285509
C     -1.16086131    -1.95775433     0.04690573
C     -0.02864983    -2.74973666    -0.04205537
C      1.20803289    -2.09678516    -0.08363927
O      2.32560675    -2.85936105    -0.17222385
C      1.24658752    -0.70962832    -0.03161480
H      0.77613055     1.86979299    -0.25172346
H     -0.89873180     1.76468633    -0.02246412
H     -2.14184729    -2.42678953     0.07939605
H     -0.08171921    -3.82972994    -0.08185545
H      3.10044230    -2.28684484    -0.18481453
H      2.19265020    -0.17547255    -0.04935665
      13
Molecule       4373 -1369.81991285   NC1=NC=CC(O)=N1
N      0.03225740     1.31832057    -0.14099808
C      0.01486234    -0.04337819    -0.06479341
N     -1.18732660    -0.63071241     0.02248274
C     -1.16737653    -1.96602756     0.04710312
C     -0.01095681    -2.72502446    -0.00818847
C      1.17503307    -1.98918054    -0.08647538
O      2.35108556    -2.63564911    -0.13429087
N      1.20717250    -0.66442161    -0.11364551
H      0.90836482     1.77954390     0.03478846
H     -0.81542117     1.79396753     0.11789624
H     -2.13752667    -2.45339761     0.11740605
H     -0.00934022    -3.80531063     0.01439252
H      3.03244807    -1.95014950    -0.18831885
      13
Molecule       4374 -1367.87526100   NC1=NC=NC(O)=C1
N     -0.07005187     1.36460298     0.18542842
C      0.02727171     0.00757901     0.06291937
N     -1.13984909    -0.66880793     0.04677473
C     -1.04289491    -1.98885177    -0.02996048
N      0.06613122    -2.72505800    -0.09778218
C      1.20836380    -2.03050908    -0.08416099
O      2.35133570    -2.73332485    -0.15330880
C      1.26209084    -0.64728864    -0.00443944
H      0.71749435     1.93597140    -0.06934004
H     -0.98507584     1.75235366     0.02039515
H     -1.98190183    -2.53852961    -0.04232576
H      2.08596905    -3.66288748    -0.20037288
H      2.20801348    -0.12129472     0.00894809
      12
Molecule       4375 -1258.62962750   NC1=NC=NC(O)=N1
N     -0.04066434     1.32844204     0.05716080
C      0.00557429    -0.01648642     0.01048647
N     -1.17462208    -0.67343902     0.01851268
C     -1.04853136    -1.99140767    -0.02926047
N      0.08831623    -2.68516003    -0.08184689
C      1.18189249    -1.90808963    -0.08361851
O      2.36223858    -2.52831217    -0.13482556
N      1.22042873    -0.58725734    -0.03995123
H      0.81520502     1.85359324     0.05274521
H     -0.93145540     1.78975956     0.09534660
H     -1.97029665    -2.57036625    -0.02522131
H      2.16444700    -3.47513318    -0.16175129
      14
Molecule       4376 -1521.23606519   OC1=CC=CC(O)=C1
O      0.10678870     1.35051831    -0.07366210
C      0.07811273    -0.01186246    -0.02918823
C     -0.02244097    -0.69472928    -1.24109733
C     -0.05399569    -2.08512784    -1.22933847
C      0.01220881    -2.80540211    -0.04141465
C      0.11255417    -2.11101939     1.16395084
O      0.17550119    -2.84513959     2.31111604
C      0.14580791    -0.71538043     1.17476884
H      0.17692617     1.69600562     0.82193081
H     -0.07363686    -0.12849423    -2.16278530
H     -0.13214860    -2.62091247    -2.16971839
H     -0.01190240    -3.88795992    -0.02594859
H      0.24269604    -2.25074943     3.06514036
H      0.22419493    -0.17790664     2.11811199
      13
Molecule       4377 -1399.13903777   OC1=CC(O)=CN=C1
O      0.10687657     1.34688007     0.09576231
C      0.07710388    -0.01021287     0.02073006
C      0.13945130    -0.71098317    -1.18191496
C      0.10099939    -2.10315004    -1.14041446
O      0.15518582    -2.88437039    -2.25170878
C      0.00183045    -2.73675793     0.10150551
N     -0.05725057    -2.06016694     1.24590518
C     -0.02108352    -0.73026987     1.21469129
H      0.17555016     1.71846542    -0.78977265
H      0.21633518    -0.18358285    -2.13096476
H      0.22183840    -2.32854112    -3.03501886
H     -0.02896090    -3.82131551     0.14644336
H     -0.07037424    -0.19504515     2.15826868
      12
Molecule       4378 -1303.66284455   OC1=CC(O)=NC=N1
O      0.02720920     1.34399825    -0.03409522
C      0.05231459     0.00441544    -0.05685494
C      0.04601546    -0.65881357    -1.27810305
C      0.07367513    -2.04564765    -1.19273214
O      0.07017585    -2.77545629    -2.31656444
N      0.10427213    -2.71055411    -0.03207793
C      0.10684636    -1.95489494     1.06224085
N      0.08254544    -0.62661442     1.12257094
H      0.03688206     1.59745132     0.90021217
H      0.02145535    -0.13542774    -2.22319329
H      0.09209560    -3.70175065    -2.03592108
H      0.13158443    -2.48158084     2.01328266
      13
Molecule       4379 -1418.01201256   OC1=CC=CC(O)=N1
O      0.12605652     1.30681321    -0.01204701
C      0.08519828    -0.04125005    -0.03536776
C     -0.02845934    -0.69694911    -1.26065839
C     -0.06642858    -2.08606689    -1.23107618
C      0.00702592    -2.77041027    -0.02350136
C      0.11872184    -2.00067442     1.13375138
O      0.19324725    -2.61891930     2.33029125
N      0.15759558    -0.66905151     1.13739587
H      0.20517925     1.55995947     0.91745241
H     -0.08290642    -0.12803326    -2.17886013
H     -0.15421527    -2.64134708    -2.15920502
H     -0.01920702    -3.84966202     0.04170327
H      0.26474958    -1.91925797     2.99337064
      12
Molecule       4380 -1293.92954517   OC1=CN=CC(O)=N1
O      0.12974189     1.30639828    -0.01722648
C      0.08473897    -0.03733453    -0.02659873
C     -0.04428439    -0.71736500    -1.24233606
N     -0.09020774    -2.04644264    -1.26809120
C     -0.01054628    -2.70387491    -0.11455357
C      0.11821868    -2.00515350     1.09056935
O      0.19749782    -2.68418292     2.24831022
N      0.16589158    -0.67673582     1.13688675
H      0.21977629     1.57882289     0.90606713
H     -0.10853349    -0.17345726    -2.17809655
H     -0.04719498    -3.78744746    -0.12635147
H      0.28098803    -2.02875922     2.95417266
      12
Molecule       4381 -1303.22735298   OC1=NC(O)=NC=C1
O      0.12808656     1.30154355     0.03171766
C      0.08619058    -0.03783645     0.03600798
N      0.14774016    -0.66094021    -1.13600964
C      0.10320139    -1.99813373    -1.09171511
O      0.16420017    -2.63932492    -2.26667975
N      0.00501638    -2.76822904    -0.01649786
C     -0.05446762    -2.10398858     1.14407550
C     -0.01879283    -0.72439030     1.24825280
H      0.20045322     1.57361577    -0.89439252
H      0.23241603    -1.95886774    -2.94948909
H     -0.13523023    -2.71833082     2.03768713
H     -0.06772373    -0.20130291     2.19263193
      11
Molecule       4382 -1190.11751617   OC1=NC=NC(O)=N1
O      0.12282723     1.27459377    -0.03674634
C      0.08145780    -0.05568801    -0.03057455
N     -0.03822415    -0.64663339    -1.21787642
C     -0.07359785    -1.97528660    -1.14119843
N     -0.00342100    -2.72056806    -0.04025233
C      0.11405337    -2.00073679     1.07386944
O      0.18935579    -2.68616723     2.21225155
N      0.16273090    -0.66908819     1.15218685
H      0.21011896     1.55858253     0.88408260
H     -0.17059552    -2.51140653    -2.08250163
H      0.27057822    -2.03876792     2.92672508
      15
Molecule       4383 -1571.57361977   CC1=CC=CC(=N)O1
C      0.08575807     1.47825574     0.00844946
C     -0.06540950    -0.00637771    -0.01587271
C     -1.21832586    -0.69631015    -0.12742141
C     -1.16740651    -2.13287689    -0.13312650
C      0.01557169    -2.77365264    -0.02782767
C      1.25472094    -2.03369472     0.09310624
N      2.40145694    -2.57105224     0.19673972
O      1.13221051    -0.63770149     0.09025199
H      0.72587193     1.81327620    -0.81513139
H     -0.88646492     1.96621970    -0.07797369
H      0.56377338     1.80105851     0.93987512
H     -2.15681021    -0.16538746    -0.21032040
H     -2.09065552    -2.69575867    -0.22315268
H      0.10640266    -3.85174313    -0.02722554
H      3.12800445    -1.85852183     0.26939700
      15
Molecule       4384 -1595.86764887   CC1=CC=CC(=O)N1
C     -0.01579263     1.52071398     0.05052012
C     -0.00328631     0.02516514    -0.06367266
C     -0.03638568    -0.66278859    -1.24208071
C     -0.01943174    -2.08563109    -1.20713731
C      0.02877368    -2.77358222    -0.03282391
C      0.06532756    -2.08577315     1.24262014
O      0.10916111    -2.58438890     2.35548069
N      0.04490258    -0.68022539     1.10461449
H      0.88235992     1.88501392     0.56286343
H     -0.05595310     1.98147906    -0.93762079
H     -0.88318166     1.86548682     0.62553807
H     -0.07476615    -0.12549953    -2.17995869
H     -0.04589633    -2.63039237    -2.14648738
H      0.04204041    -3.85557869     0.00580769
H      0.06998308    -0.18850006     1.98843214
      14
Molecule       4385 -1522.65047153   CC1=CC=CC(=O)O1
C      0.06842292     1.48429411     0.02289006
C     -0.07367845    -0.00212871     0.00272296
C     -1.22758920    -0.69430786    -0.15366540
C     -1.17235461    -2.12015061    -0.14715251
C      0.00757687    -2.76884154     0.01189330
C      1.24550414    -2.03978707     0.17969072
O      2.35343887    -2.47787656     0.32916240
O      1.10594202    -0.63182341     0.16174029
H      0.74322978     1.81360594    -0.77440106
H     -0.90051634     1.96875237    -0.10803760
H      0.50685309     1.81244130     0.97134485
H     -2.16236331    -0.16567071    -0.27961563
H     -2.09052151    -2.68630795    -0.27161141
H      0.08843143    -3.84794008     0.02212033
      14
Molecule       4386 -1453.82774301   CC1=CC=NC(=N)O1
C      0.08390456     1.47581586     0.03065956
C     -0.05325111    -0.00851099    -0.00701513
C     -1.20061848    -0.71139199    -0.14801436
C     -1.07897761    -2.13740390    -0.15572754
N      0.04160283    -2.77513736    -0.03784512
C      1.20999766    -2.03932581     0.10632134
N      2.38261476    -2.49552982     0.23314418
O      1.12539785    -0.63446131     0.11764583
H      0.74324567     1.81294130    -0.77599023
H     -0.88836190     1.95939808    -0.07224047
H      0.54509549     1.78694478     0.97383249
H     -2.15573903    -0.21690330    -0.24920222
H     -1.97672177    -2.74609761    -0.26711801
H      2.32799818    -3.51244747     0.21170351
      14
Molecule       4387 -1478.05588361   CC1=CC=NC(=O)N1
C     -0.01464259     1.52638277     0.04483614
C     -0.00334778     0.03154241    -0.06070311
C     -0.03770727    -0.67491652    -1.23051413
C     -0.01916079    -2.09123046    -1.12907694
N      0.02781954    -2.78011432    -0.02096763
C      0.06403949    -2.09839682     1.18577161
O      0.10817903    -2.61184771     2.28145476
N      0.04539319    -0.67943289     1.09262062
H      0.88751383     1.88680217     0.55176097
H     -0.06080203     1.98218374    -0.94496071
H     -0.87831848     1.86853275     0.62593718
H     -0.07727583    -0.17588406    -2.18834932
H     -0.04594681    -2.67517435    -2.05046507
H      0.07228205    -0.20837121     1.98727322
      13
Molecule       4388 -1404.50863629   CC1=CC=NC(=O)O1
C      0.05859201     1.49008234     0.02257660
C     -0.07103670     0.00391915     0.00575097
C     -1.21769989    -0.70569842    -0.15646603
C     -1.09537098    -2.12148468    -0.13764762
N      0.01965171    -2.77458497     0.02141781
C      1.18742141    -2.06472895     0.18661222
O      2.28312785    -2.50830032     0.34264643
O      1.09183561    -0.62740376     0.17172315
H      0.73936191     1.81597972    -0.77062717
H     -0.91186463     1.96871212    -0.11573932
H      0.49161349     1.81790138     0.97329936
H     -2.17080805    -0.21545855    -0.29246368
H     -1.99132910    -2.73022860    -0.26431214
      14
Molecule       4389 -1446.43128890   CC1=CN=CC(=N)O1
C      0.04421068     1.50441242    -0.02966571
C     -0.06525699     0.02114685     0.06366875
C     -1.12567439    -0.73205359    -0.29245438
N     -1.12396798    -2.11162651    -0.16411798
C     -0.06105671    -2.65594285     0.31298238
C      1.13882591    -1.92163123     0.72674404
N      2.22570822    -2.36955506     1.20443584
O      1.05685803    -0.55085800     0.56716382
H      0.88594276     1.78626206    -0.67131861
H     -0.87297444     1.93202276    -0.43768448
H      0.23120815     1.93787317     0.95872029
H     -2.02136498    -0.27725532    -0.69422886
H     -0.03098373    -3.73897884     0.42524449
H      2.17866981    -3.38463718     1.27937460
      14
Molecule       4390 -1471.95649157   CC1=CN=CC(=O)N1
C     -0.01414824     1.52167488     0.04716352
C     -0.00356601     0.02718919    -0.04915128
C     -0.04131037    -0.67840283    -1.21611766
N     -0.02861453    -2.04662413    -1.24685747
C      0.02104849    -2.70151215    -0.12757503
C      0.06588980    -2.08421309     1.20035887
O      0.11258504    -2.65897138     2.27237373
N      0.04842517    -0.68458464     1.11757381
H      0.88916594     1.89193170     0.54580391
H     -0.06241214     1.96730773    -0.94757383
H     -0.87705037     1.87451987     0.62383235
H     -0.08322947    -0.16573143    -2.16910899
H      0.03110765    -3.78862957    -0.15030360
H      0.07772903    -0.20504668     2.00867382
      13
Molecule       4391 -1397.66690055   CC1=CN=CC(=O)O1
C      0.06567000     1.48527060     0.03540548
C     -0.06043402     0.00066929    -0.00701405
C     -1.19462980    -0.70794125    -0.21275674
N     -1.20491683    -2.08378142    -0.23342125
C     -0.08541943    -2.69946088    -0.04898201
C      1.19929064    -2.03340978     0.18120047
O      2.26613870    -2.55118333     0.35688676
O      1.11594391    -0.63805322     0.18714946
H      0.76313327     1.83203141    -0.73454782
H     -0.90455052     1.95815398    -0.12506226
H      0.46407115     1.80792203     1.00322738
H     -2.14061361    -0.20594966    -0.36938183
H     -0.06012515    -3.78592647    -0.05977704
      14
Molecule       4393 -1482.13469516   CC1=NC=CC(=O)N1
C     -0.01668206     1.50997501     0.02152187
C     -0.00468918     0.01129228    -0.06159520
N     -0.04229176    -0.58515956    -1.21862143
C     -0.02668193    -1.95814094    -1.19346479
C      0.02409333    -2.71902110    -0.06891458
C      0.06649496    -2.08626669     1.23164500
O      0.11385008    -2.60633249     2.32935651
N      0.04706915    -0.67456300     1.11246690
H      0.88628978     1.88142692     0.51858131
H     -0.06502093     1.92085741    -0.98598102
H     -0.87966162     1.86346534     0.59651642
H     -0.05878613    -2.42933347    -2.17232954
H      0.03441965    -3.80074840    -0.10138168
H      0.07515565    -0.17741424     1.99382392
      13
Molecule       4394 -1409.73830021   CC1=NC=CC(=O)O1
C     -0.01649738     1.47211890     0.07342513
C     -0.00529926    -0.01406158    -0.07205585
N     -0.10331302    -0.59610313    -1.21777471
C     -0.07882957    -1.97376885    -1.20177423
C      0.03955282    -2.71647747    -0.07725604
C      0.14938794    -2.06357729     1.20549872
O      0.26082505    -2.53969999     2.29765330
O      0.11660465    -0.64527333     1.10892114
H      0.90736633     1.80997040     0.55349793
H     -0.11654666     1.93463672    -0.90732468
H     -0.84569230     1.78046975     0.71808612
H     -0.16236349    -2.44619874    -2.17632578
H      0.05694299    -3.79804733    -0.08666934
      13
Molecule       4397 -1366.25816910   CC1=NC=NC(=O)N1
C     -0.01513531     1.51345936     0.01389825
C     -0.00428822     0.01646667    -0.05480315
N     -0.04447450    -0.60032320    -1.20639217
C     -0.02900171    -1.96798116    -1.12076987
N      0.01993080    -2.72152787    -0.06218813
C      0.06335557    -2.09580750     1.17324811
O      0.11098348    -2.64044243     2.24843301
N      0.04792905    -0.67302676     1.10555776
H      0.88539596     1.88417083     0.51511396
H     -0.05743833     1.91611351    -0.99700751
H     -0.88144405     1.86814346     0.58252449
H     -0.06216238    -2.47789025    -2.08271312
H      0.07906964    -0.19665974     1.99779527
      12
Molecule       4398 -1293.36102159   CC1=NC=NC(=O)O1
C     -0.01568566     1.47670780     0.06313930
C     -0.00472897    -0.00905990    -0.06390487
N     -0.10890073    -0.60967357    -1.20709446
C     -0.08024677    -1.97929069    -1.12974945
N      0.03621139    -2.71850886    -0.07070671
C      0.14769480    -2.08398705     1.14475349
O      0.26253361    -2.57560237     2.22068981
O      0.12079145    -0.64063270     1.10077011
H      0.91047186     1.81514453     0.53809647
H     -0.11998116     1.92937249    -0.92154290
H     -0.84169589     1.78737977     0.71057694
H     -0.16730018    -2.49455645    -2.08487989
      14
Molecule       4399 -1455.67011081   NC1=CC=CC(=N)O1
N      0.10020233     1.34638276     0.17478489
C     -0.05944162    -0.01186968     0.06189112
C     -1.23707552    -0.69177374     0.03280392
C     -1.17326245    -2.11608560    -0.01303713
C      0.01173709    -2.77371130    -0.03251586
C      1.25596004    -2.04821041    -0.00963440
N      2.41686585    -2.56309944    -0.02783404
O      1.13245985    -0.63776310     0.03345391
H      0.99023971     1.69869887    -0.14442130
H     -0.69173562     1.90831428    -0.09436825
H     -2.17711466    -0.15848693     0.05478797
H     -2.10182824    -2.67772761    -0.03382496
H      0.08792491    -3.85146916    -0.06801099
H      3.13667428    -1.84170189    -0.00209027
      14
Molecule       4400 -1477.99376017   NC1=CC=CC(=O)N1
N      0.04457415     1.40002925     0.16018968
C     -0.04743161     0.02255548     0.04991074
C     -1.22811718    -0.68006859     0.02536282
C     -1.16128344    -2.09349273    -0.01174657
C      0.02190795    -2.77644890    -0.03810096
C      1.28257645    -2.07653276    -0.01658406
O      2.40983751    -2.54408937    -0.02618589
N      1.12878561    -0.66357708     0.02755129
H      0.82261083     1.82714895    -0.32354574
H     -0.82071532     1.88531778    -0.02552371
H     -2.17371046    -0.15506142     0.03012957
H     -2.09427343    -2.64978124    -0.02784581
H      0.06708710    -3.85693674    -0.06914839
H      2.00715695    -0.16732055     0.09857409
      13
Molecule       4401 -1408.28310575   NC1=CC=CC(=O)O1
N      0.06609433     1.34856743     0.14987315
C     -0.06902011    -0.00629261     0.05444107
C     -1.25331309    -0.69627362     0.02929744
C     -1.17770114    -2.10578987    -0.01108940
C      0.01423935    -2.77170400    -0.02796318
C      1.25810443    -2.06144615    -0.00877009
O      2.38695927    -2.46576826    -0.02433281
O      1.11075140    -0.62592369     0.03054838
H      0.96949001     1.72109441    -0.09768317
H     -0.72791516     1.91422054    -0.10032078
H     -2.19669241    -0.16905060     0.04996554
H     -2.10273430    -2.67466154    -0.03026787
H      0.07991465    -3.85051676    -0.06022952
      13
Molecule       4402 -1341.52927594   NC1=CC=NC(=N)O1
N      0.08285590     1.32868305     0.11193619
C     -0.05073467    -0.01586465     0.03989727
C     -1.22683930    -0.72043191     0.02113864
C     -1.09195555    -2.12690125    -0.01458087
N      0.03876396    -2.77847566    -0.03016146
C      1.20784889    -2.05601248    -0.01073522
N      2.39858347    -2.48398466    -0.01862624
O      1.12735603    -0.63362534     0.01807328
H      0.99520970     1.71614110    -0.06612677
H     -0.71718392     1.90960206    -0.06846884
H     -2.18686882    -0.22620372     0.03852571
H     -1.99547329    -2.73654483    -0.03230585
H      2.36247485    -3.50160480    -0.04221938
      13
Molecule       4403 -1362.54394055   NC1=CC=NC(=O)N1
N      0.02287569     1.39106924     0.15319471
C     -0.04747623     0.02810099     0.05106683
C     -1.22173718    -0.69811417     0.02881897
C     -1.09164332    -2.09854551    -0.01990589
N      0.02728634    -2.78520180    -0.05127260
C      1.21690619    -2.09648191    -0.02863694
O      2.32821207    -2.57855459    -0.04503046
N      1.11329608    -0.66651129     0.01893494
H      0.85673786     1.84909309    -0.18115973
H     -0.82797466     1.89593799    -0.03738263
H     -2.18636602    -0.21109040     0.04649531
H     -2.00651791    -2.69219776    -0.03928004
H      2.00603001    -0.19452468     0.06647747
      12
Molecule       4404 -1293.49719115   NC1=CC=NC(=O)O1
N      0.05302715     1.34303081     0.06608216
C     -0.05571536     0.00051591     0.02263408
C     -1.24060141    -0.71215883     0.01463186
C     -1.10990724    -2.10400177    -0.00946019
N      0.01935825    -2.78250188    -0.02431238
C      1.19274754    -2.11088626    -0.01633165
O      2.31162155    -2.51793847    -0.02567186
O      1.10597296    -0.62175669     0.00496367
H      0.96429311     1.75775299    -0.03374165
H     -0.76044996     1.92374149    -0.03303780
H     -2.20148121    -0.21895605     0.02896449
H     -2.01577334    -2.71008763    -0.01793418
      13
Molecule       4405 -1331.88759295   NC1=CN=CC(=N)O1
N      0.10049629     1.34772689     0.17792087
C     -0.04740813    -0.00889409     0.05937334
C     -1.21193368    -0.71072162     0.02072542
N     -1.21071563    -2.08321096    -0.02331872
C     -0.07964175    -2.70549366    -0.03569502
C      1.21450353    -2.03978222    -0.00943149
N      2.33363139    -2.63380578    -0.02865894
O      1.14717022    -0.63857735     0.03662828
H      0.97948047     1.71604613    -0.15463076
H     -0.70405598     1.90303379    -0.06766889
H     -2.16943409    -0.20610982     0.03201953
H     -0.05907542    -3.79017916    -0.07085044
H      3.10872334    -1.97120821    -0.00160738
      13
Molecule       4406 -1353.79332101   NC1=CN=CC(=O)N1
N      0.04478474     1.39889532     0.17718504
C     -0.03472808     0.02462999     0.05654191
C     -1.20474737    -0.69806596     0.02064446
N     -1.20057394    -2.05446665    -0.01878975
C     -0.07395999    -2.70725291    -0.04104145
C      1.23870004    -2.07591965    -0.01605919
O      2.32923436    -2.61705187    -0.02803265
N      1.13891520    -0.66812980     0.03590606
H      0.80705819     1.84268741    -0.31699729
H     -0.83085589     1.87660076     0.02079772
H     -2.16485301    -0.19555262     0.02476575
H     -0.09121334    -3.79257090    -0.07601659
H      2.02469368    -0.18438636     0.11097912
      12
Molecule       4407 -1282.89792871   NC1=CN=CC(=O)O1
N      0.07034425     1.34703232     0.14560304
C     -0.05806614    -0.00456976     0.05042412
C     -1.23259271    -0.71398976     0.01962369
N     -1.22082269    -2.06892907    -0.01907610
C     -0.08714004    -2.70610917    -0.02982735
C      1.20892783    -2.05788321    -0.00800838
O      2.30591530    -2.53759807    -0.02240647
O      1.12041912    -0.63425954     0.03098251
H      0.96957419     1.73291398    -0.09658605
H     -0.73179360     1.91131387    -0.08073463
H     -2.19088447    -0.20997588     0.03114500
H     -0.08211830    -3.79074371    -0.06088204
      13
Molecule       4408 -1348.06666959   NC1=NC=CC(=N)O1
N      0.07213656     1.31404065     0.12181501
C     -0.04971815    -0.03282242     0.04246225
N     -1.20387969    -0.61434719     0.02436873
C     -1.16348251    -1.99120955    -0.00413426
C     -0.02646160    -2.72192169    -0.02181154
C      1.24915846    -2.05427330    -0.01252294
N      2.39051976    -2.60181246    -0.03182988
O      1.15512841    -0.63857999     0.02020747
H      0.95985849     1.73015075    -0.10142218
H     -0.76460296     1.84915916    -0.03718621
H     -2.13545496    -2.47514756    -0.01393418
H     -0.02206626    -3.80221718    -0.04591299
H      3.13513034    -1.90546545    -0.01735032
      13
Molecule       4409 -1368.85668581   NC1=NC=CC(=O)N1
N      0.01148607     1.37165954     0.15725974
C     -0.03404759     0.00560981     0.05600660
N     -1.19492755    -0.59847305     0.03586020
C     -1.15090125    -1.96238725    -0.00187621
C     -0.01938748    -2.72015051    -0.03857432
C      1.27209030    -2.07962759    -0.02246074
O      2.37983774    -2.58073085    -0.04130696
N      1.15054758    -0.66192480     0.02927131
H      0.80333402     1.85526681    -0.23637849
H     -0.88139653     1.81183598    -0.00663718
H     -2.12575875    -2.44365660    -0.00848675
H     -0.04863836    -3.80049668    -0.07443532
H      2.03222635    -0.16939787     0.08833007
      12
Molecule       4410 -1299.88774758   NC1=NC=CC(=O)O1
N      0.04257034     1.31867150    -0.05873479
C     -0.05562388    -0.02471974    -0.02311382
N     -1.21881899    -0.61446975    -0.00725619
C     -1.16909407    -1.97610457    -0.00278462
C     -0.02787668    -2.71825738    -0.00971263
C      1.24813424    -2.06663377    -0.01966211
O      2.35958536    -2.50757675    -0.02212245
O      1.13664260    -0.62664663    -0.02564126
H      0.93946385     1.75554425     0.05966032
H     -0.79984911     1.85525665     0.05122769
H     -2.13805664    -2.46865663     0.00831456
H     -0.03522992    -3.79899619    -0.00472911
      12
Molecule       4411 -1235.64960324   NC1=NC=NC(=N)O1
N      0.05673456     1.30015427     0.00725057
C     -0.03252870    -0.03605459     0.00103194
N     -1.18812903    -0.64451110     0.00423566
C     -1.07886268    -2.00461346    -0.00320455
N      0.00342090    -2.72177908    -0.01269042
C      1.20701565    -2.05329460    -0.01610305
N      2.37755619    -2.52324189    -0.02439825
O      1.15943484    -0.63192821    -0.00854501
H      0.95557591     1.74922823     0.00452647
H     -0.79156965     1.83827735     0.01452637
H     -2.02686078    -2.53971784    -0.00064092
H      2.31005401    -3.53966490    -0.02878760
      12
Molecule       4412 -1255.27747192   NC1=NC=NC(=O)N1
N     -0.01061435     1.36290692    -0.09391060
C     -0.02985319     0.01014288    -0.03524126
N     -1.18666881    -0.62015577    -0.01715850
C     -1.08234428    -1.97317437     0.00109423
N     -0.01425850    -2.72555395     0.01183835
C      1.20955442    -2.09373089    -0.00536285
O      2.29657819    -2.61909987    -0.00346668
N      1.14234313    -0.66332843    -0.02882003
H      0.82029068     1.88054824     0.13647684
H     -0.89903651     1.81754507     0.04195651
H     -2.03898980    -2.49428535     0.01234430
H      2.03651508    -0.19266146    -0.06557716
      11
Molecule       4413 -1186.47921627   NC1=NC=NC(=O)O1
N      0.02765164     1.31791005     0.00749268
C     -0.04065852    -0.01798117     0.00097939
N     -1.20465028    -0.63166824     0.00414562
C     -1.10079086    -1.97782050    -0.00303624
N     -0.02228400    -2.72008745    -0.01302526
C      1.18467647    -2.09663656    -0.01637925
O      2.28179053    -2.55215731    -0.02485701
O      1.13573835    -0.62017546    -0.00847358
H      0.91961472     1.78111996     0.00510259
H     -0.82879402     1.84413484     0.01481856
H     -2.05009681    -2.51140407    -0.00142742
      13
Molecule       4414 -1390.22463825   OC1=CC=CC(=N)O1
O      0.07773889     1.31860460     0.00743135
C     -0.04332434    -0.01301938     0.00103030
C     -1.22551042    -0.66713856     0.00410577
C     -1.16978085    -2.09631172    -0.00379755
C      0.00924414    -2.76273413    -0.01387200
C      1.26424301    -2.05343697    -0.01704293
N      2.41871621    -2.57755394    -0.02624733
O      1.14625497    -0.63529547    -0.00886355
H      1.01972381     1.53338378     0.00336594
H     -2.15085451    -0.11157355     0.01218442
H     -2.10207870    -2.65135978    -0.00158597
H      0.07470862    -3.84185697    -0.01997700
H      3.15018650    -1.86812402    -0.02653266
      13
Molecule       4415 -1413.02644982   OC1=CC=CC(=O)N1
O     -0.11587774     1.34499717     0.01083153
C      0.06798618     0.00878211     0.00258506
C      1.26831119    -0.64754388    -0.00772624
C      1.23053171    -2.06687658    -0.01512159
C      0.06191135    -2.77090678    -0.01232999
C     -1.21919778    -2.10069239    -0.00165335
O     -2.33074967    -2.59922702     0.00215975
N     -1.09459930    -0.68443492     0.00537851
H      0.74326366     1.78092881     0.00845823
H      2.20022144    -0.09810633    -0.01001400
H      2.17453133    -2.60368178    -0.02327441
H      0.03996871    -3.85260926    -0.01794369
H     -1.96668102    -0.17179881     0.01308631
      12
Molecule       4416 -1342.73534914   OC1=CC=CC(=O)O1
O      0.04641590     1.32680642     0.00737418
C     -0.05178460    -0.00388450     0.00115617
C     -1.24112782    -0.66520980     0.00437588
C     -1.17541593    -2.07985181    -0.00311084
C      0.00852668    -2.75725521    -0.01308317
C      1.26468425    -2.06628817    -0.01670366
O      2.38827919    -2.47735110    -0.02478890
O      1.12338390    -0.62014347    -0.00849045
H      0.98596437     1.55618914     0.00334035
H     -2.16921425    -0.11439667     0.01230667
H     -2.10486950    -2.64107752    -0.00074673
H      0.06068660    -3.83738995    -0.01872761
      12
Molecule       4417 -1275.15697190   OC1=CC=NC(=N)O1
O      0.06096437     1.31177261     0.00736036
C     -0.03595363    -0.01168269     0.00095267
C     -1.21398712    -0.68908440     0.00398848
C     -1.08682277    -2.10393443    -0.00417483
N      0.03789198    -2.75983397    -0.01391839
C      1.21723184    -2.05235135    -0.01669243
N      2.40325312    -2.48546363    -0.02580830
O      1.14027344    -0.62283183    -0.00881335
H      1.00063751     1.54549264     0.00334324
H     -2.16124570    -0.17377557     0.01198984
H     -1.99392432    -2.70747780    -0.00230065
H      2.36852268    -3.50319882    -0.03113021
      11
Molecule       4418 -1226.81301490   OC1=CC=NC(=O)O1
O      0.02144549     1.33000909     0.00770794
C     -0.04218638     0.00492508     0.00106072
C     -1.22860986    -0.68211406     0.00402364
C     -1.10513410    -2.08049186    -0.00407430
N      0.01758435    -2.76503662    -0.01393052
C      1.20132036    -2.11531981    -0.01696818
O      2.31639102    -2.52141503    -0.02547140
O      1.11612499    -0.60378541    -0.00856282
H      0.95541580     1.58721718     0.00388188
H     -2.17736410    -0.16922526     0.01199033
H     -2.01417105    -2.68076353    -0.00224585
      13
Molecule       4419 -1338.30199475   OC1=CN=CC(=N)N1
O     -0.14256676     1.32183504     0.01094641
C      0.04423921    -0.01188018     0.00266201
C      1.23957899    -0.67343558    -0.00767063
N      1.27203454    -2.04202141    -0.01528055
C      0.16357924    -2.71125739    -0.01266030
C     -1.17208951    -2.11274302    -0.00187677
N     -2.32639075    -2.67065741     0.00164029
N     -1.11509132    -0.71244898     0.00539120
H      0.71609105     1.75948548     0.00856939
H      2.18310593    -0.14119005    -0.01010715
H      0.21625229    -3.79814388    -0.01885161
H     -2.22390441    -3.68391499    -0.00442154
H     -1.99678162    -0.21726306     0.01307837
      12
Molecule       4420 -1265.54980193   OC1=CN=CC(=N)O1
O      0.07511828     1.31920966     0.00715792
C     -0.03450749    -0.01071039     0.00110315
C     -1.20353512    -0.68857491     0.00408311
N     -1.20703475    -2.06648446    -0.00281121
C     -0.08209077    -2.69555418    -0.01210738
C      1.22221011    -2.04412280    -0.01599969
N      2.33431136    -2.64676210    -0.02503307
O      1.15859522    -0.63650465    -0.00857262
H      1.01377283     1.54901189     0.00318470
H     -2.14958743    -0.16689007     0.01186077
H     -0.06980231    -3.78104813    -0.01758455
H      3.11963771    -1.99637356    -0.02605306
      11
Molecule       4421 -1216.31038891   OC1=CN=CC(=O)O1
O      0.04582024     1.32362887     0.00724857
C     -0.04494921    -0.00423659     0.00112330
C     -1.22294539    -0.68808844     0.00423034
N     -1.21597681    -2.04936597    -0.00262070
C     -0.08989830    -2.69351141    -0.01206290
C      1.21747427    -2.05942318    -0.01600795
O      2.30899518    -2.54521173    -0.02471996
O      1.13127272    -0.62872150    -0.00845880
H      0.98208123     1.56714422     0.00330081
H     -2.16989163    -0.16726015     0.01205592
H     -0.09304821    -3.77883336    -0.01755466
      11
Molecule       4424 -1232.36459117   OC1=NC=CC(=O)O1
O     -0.09723222     1.28646822     0.01008560
C      0.05664392    -0.02995640     0.00223770
N      1.23361385    -0.56976356    -0.00718235
C      1.23430536    -1.94035283    -0.01441223
C      0.11579974    -2.70824507    -0.01217598
C     -1.18248404    -2.09175642    -0.00143710
O     -2.27654121    -2.56624383     0.00191165
O     -1.11073149    -0.64446149     0.00564179
H      0.79365345     1.66576925     0.00708935
H      2.21913813    -2.39793791    -0.02243961
H      0.14997954    -3.78853526    -0.01818725
      12
Molecule       4425 -1242.48506388   OC1=NC=NC(=N)N1
O     -0.09416279     1.29773196     0.01077329
C      0.02926554    -0.02707111     0.00245247
N      1.20457153    -0.59212261    -0.00719639
C      1.14790649    -1.96325403    -0.01482454
N      0.10170888    -2.72966574    -0.01355615
C     -1.14805225    -2.12170858    -0.00325353
N     -2.28815256    -2.68485722    -0.00033756
N     -1.12641428    -0.70326608     0.00482302
H      0.80700371     1.65310709     0.00793460
H      2.11990514    -2.45314607    -0.02289044
H     -2.15250862    -3.69443364    -0.00691634
H     -2.01463787    -0.22083187     0.01242759
      11
Molecule       4426 -1167.12682424   OC1=NC=NC(=N)O1
O     -0.10674641     1.27133163     0.01051158
C      0.03712716    -0.04000016     0.00217689
N      1.20642522    -0.59885791    -0.00718135
C      1.14454130    -1.97208129    -0.01460918
N      0.08332061    -2.71012031    -0.01316315
C     -1.14239149    -2.07522800    -0.00282442
N     -2.29630690    -2.57649474     0.00018805
O     -1.13026322    -0.64706493     0.00507539
H      0.78613166     1.64735990     0.00790822
H      2.10904489    -2.47492978    -0.02275908
H     -2.20727106    -3.59112723    -0.00631264
      16
Molecule       4428 -1605.91909554   CC1=C(C)NC(=O)N1
C      0.09398364     1.54258806     0.02144242
C     -0.03079897     0.05968110    -0.01532805
C     -1.11195172    -0.75388781     0.03641902
C     -2.56692250    -0.45985323     0.14861132
N     -0.63437120    -2.06892268    -0.03833299
C      0.74921315    -2.11139855    -0.13783496
O      1.47623331    -3.08261928    -0.21887866
N      1.09500298    -0.76744885    -0.12169709
H      0.69663512     1.87875497     0.87480491
H      0.57096271     1.93296339    -0.88655676
H     -0.88869315     2.01098795     0.10611034
H     -3.12804208    -0.85185258    -0.70921557
H     -3.00299677    -0.90443529     1.05225448
H     -2.74116288     0.61712725     0.19308809
H     -1.18926552    -2.90610502    -0.02479188
H      2.05194579    -0.46722289    -0.17732057
      15
Molecule       4431 -1538.12736508   CC1=C(C)OC(=O)N1
C      0.10244646     1.54726555    -0.22372033
C     -0.01519243     0.07314418    -0.06282918
C     -1.07701675    -0.73511659     0.09334326
C     -2.53991923    -0.50837410     0.16995214
O     -0.64504245    -2.05088201     0.20033411
C      0.73253455    -2.08041198     0.10923278
O      1.40208040    -3.07593105     0.16626954
N      1.10812798    -0.76776679    -0.05187962
H      0.70214263     1.99359101     0.57893206
H      0.57933899     1.81211495    -1.17531634
H     -0.88386228     2.01456342    -0.20299722
H     -2.76767513     0.55563038     0.07526325
H     -3.06673077    -1.04414628    -0.62800649
H     -2.94685270    -0.86263581     1.12400962
H      2.06981682    -0.49392970    -0.14790039
      14
Molecule       4432 -1469.72695043   CC1=C(C)OC(=O)O1
C      0.16584592     1.52343640     0.04621859
C     -0.03821937     0.05883642    -0.03213419
C     -1.10452678    -0.74239550     0.00771386
C     -2.56284012    -0.52701546     0.14803680
O     -0.66661967    -2.05836726    -0.11654968
C      0.69352008    -2.03609107    -0.23272253
O      1.40102423    -2.98368419    -0.35603739
O      1.09737970    -0.73281929    -0.18216653
H      0.80379583     1.78695814     0.89701390
H      0.65182955     1.90220369    -0.85966823
H     -0.79227861     2.03406358     0.16258791
H     -3.10410480    -0.92067994    -0.71934102
H     -2.95202551    -1.03483290     1.03738532
H     -2.78188986     0.53905725     0.23628685
      15
Molecule       4433 -1482.79107006   CC1=C(N)NC(=O)N1
C      0.04475430     1.51362483    -0.13079771
C     -0.04463067     0.03270130    -0.02685903
C     -1.10588319    -0.80556092    -0.07650415
N     -2.47255690    -0.60508337    -0.32811304
N     -0.63313353    -2.10397931     0.13143248
C      0.75331104    -2.12082891     0.25931312
O      1.48690108    -3.07996795     0.39974023
N      1.08651371    -0.77851043     0.18465485
H      0.60126689     1.83999122    -1.01925555
H     -0.95518135     1.95231421    -0.19002266
H      0.54260534     1.95213448     0.74351496
H     -3.04481354    -0.71244058     0.50516162
H     -2.64803527     0.31091496    -0.72046787
H     -1.16678474    -2.94148390    -0.02350188
H      2.04341845    -0.47296424     0.19081213
      14
Molecule       4434 -1415.06962066   CC1=C(N)NC(=O)O1
C      0.09817336     1.49105255     0.02301558
C     -0.07070804     0.01951513     0.03656348
C     -1.13484395    -0.79804896    -0.03077756
N     -2.51672661    -0.58257017    -0.05239190
N     -0.63821821    -2.10675618    -0.00673825
C      0.73366597    -2.08890763     0.13979536
O      1.50594286    -3.00303015     0.23981041
O      1.08421158    -0.75830812     0.14899614
H      0.78894260     1.80326455    -0.76871609
H     -0.86299586     1.98079035    -0.15777326
H      0.49698385     1.86827650     0.97244648
H     -2.74662153     0.38812366     0.11699939
H     -2.94540635    -0.87161617    -0.92718552
H     -1.18505335    -2.93554166     0.15090159
      14
Molecule       4437 -1417.30920195   CC1=C(N)OC(=O)N1
C      0.10887332     1.55648798     0.05830993
C      0.00178012     0.07522774     0.01510513
C     -1.07622634    -0.72290764     0.03934276
N     -2.42995258    -0.41466527     0.11244354
O     -0.66529371    -2.06260726    -0.02349629
C      0.71073453    -2.09725447    -0.08850213
O      1.37336852    -3.09751321    -0.15227811
N      1.10923531    -0.77860373    -0.06438123
H      0.68464816     1.89500556     0.92808539
H      0.60272600     1.95240477    -0.83722162
H     -0.89275125     1.98533715     0.11874327
H     -2.94447474    -0.75346307    -0.69555913
H     -2.86812354    -0.80629090     0.94131153
H      2.07731985    -0.51226240    -0.10091850
      13
Molecule       4438 -1348.53479166   CC1=C(N)OC(=O)O1
C      0.16538072     1.52352497     0.04312058
C     -0.02456789     0.05765821    -0.01192374
C     -1.10139658    -0.72526757     0.05381267
N     -2.44611918    -0.42633449     0.20034438
O     -0.67539862    -2.06469389    -0.05523509
C      0.67884610    -2.05169159    -0.18683667
O      1.38619035    -3.00060136    -0.30375114
O      1.09639265    -0.74676974    -0.16192474
H      0.80886806     1.80644936     0.88327096
H      0.63727880     1.89460511    -0.87317393
H     -0.80615360     2.00613556     0.16226535
H     -3.00278616    -0.74169825    -0.58832440
H     -2.84287268    -0.82378800     1.04648293
      14
Molecule       4440 -1416.00460976   CC1=C(O)NC(=O)N1
C      0.01432353     1.51804326    -0.02793735
C     -0.04334239     0.03321461    -0.00537073
C     -1.09539602    -0.80267029     0.09846767
O     -2.41095028    -0.52292119     0.28705211
N     -0.62612706    -2.12001138     0.02856893
C      0.76554209    -2.13750647    -0.06193767
O      1.50727564    -3.09924349    -0.08349371
N      1.09069132    -0.79109923    -0.12112245
H      0.62207161     1.91686174     0.79397993
H      0.44065185     1.89900061    -0.96449469
H     -0.99519319     1.92146526     0.07599326
H     -2.90251261    -0.71124824    -0.52228266
H     -1.15522460    -2.94197873     0.26298809
H      2.04635552    -0.48178807    -0.14495825
      13
Molecule       4442 -1349.82871618   CC1=C(O)OC(=O)N1
C      0.04116177     1.54458641     0.01770785
C     -0.03458347     0.06149487     0.02715409
C     -1.07190662    -0.78120605    -0.04482863
O     -2.39251840    -0.55072371    -0.09242536
O     -0.66017943    -2.09241432     0.00065961
C      0.73458487    -2.10327985     0.10728549
O      1.39468274    -3.10424858     0.15061352
N      1.09502074    -0.78583979     0.14287439
H      0.67483714     1.91485538    -0.79773192
H     -0.95991728     1.95909505    -0.11821342
H      0.44576819     1.94227922     0.95681533
H     -2.81590742    -1.28376614    -0.55616183
H      2.05534739    -0.49737596     0.20290841
      14
Molecule       4443 -1360.87853042   NC1=C(N)NC(=O)N1
N      0.15009970     1.44100035     0.08044537
C      0.01153754     0.05265198     0.00374405
C     -1.09235003    -0.72642858     0.01557356
N     -2.43234579    -0.31239065     0.00961403
N     -0.63370429    -2.07176386    -0.01277003
C      0.74761736    -2.12894209     0.00500558
O      1.47342887    -3.10266495     0.05367187
N      1.12533260    -0.78345238    -0.04387333
H      0.63766264     1.82557659    -0.72423557
H     -0.77164342     1.86217126     0.12943300
H     -2.94464381    -0.59144182     0.84097439
H     -2.94801826    -0.63887133    -0.80230471
H     -1.19482604    -2.89150121     0.13848662
H      2.07204630    -0.49836368     0.13922036
      13
Molecule       4446 -1295.18581913   NC1=C(N)OC(=O)N1
N      0.17067631     1.45135087     0.07835858
C      0.02396033     0.06879880    -0.00554101
C     -1.06762211    -0.71211450    -0.00500060
N     -2.41309471    -0.37231726    -0.00015690
O     -0.65350397    -2.06368116     0.01712313
C      0.71641933    -2.10130851     0.02246269
O      1.38288764    -3.10037174     0.05961054
N      1.13128730    -0.78084620    -0.02616944
H      0.70106810     1.83651394    -0.69759798
H     -0.74336925     1.88955451     0.10257075
H     -2.89630572    -0.67664571     0.84033263
H     -2.91657938    -0.74237576    -0.80114739
H      2.08325061    -0.51438061     0.15751737
      12
Molecule       4447 -1227.09413914   NC1=C(N)OC(=O)O1
N      0.20922132     1.40699377     0.09934138
C      0.00004948     0.04784944     0.01485923
C     -1.09697475    -0.71424201    -0.00081947
N     -2.43891867    -0.38574297    -0.01883936
O     -0.65892148    -2.07060566     0.04241458
C      0.68987541    -2.06451769     0.04695218
O      1.41392598    -3.00831502     0.05148221
O      1.11932941    -0.75074313     0.04249246
H      0.94917211     1.73602737    -0.50971432
H     -0.64831207     1.92319516    -0.05007511
H     -2.93364714    -0.64545994     0.82916723
H     -2.93727838    -0.76973897    -0.81550231
      13
Molecule       4448 -1292.42603249   NC1=C(O)NC(=O)N1
N      0.10129630     1.41575783     0.12332055
C     -0.02016395     0.02334850     0.02499958
C     -1.08782250    -0.79736997     0.03220387
O     -2.41175827    -0.49921203     0.12594156
N     -0.61921584    -2.12354274    -0.04516358
C      0.77411369    -2.14168142    -0.02048500
O      1.51320311    -3.10333694     0.02724377
N      1.11837108    -0.79282633    -0.05949058
H      0.40425894     1.84409653    -0.74777141
H     -0.78632543     1.82581740     0.38856575
H     -2.83569300    -0.63520296    -0.73146957
H     -1.14906245    -2.93331995     0.23167730
H      2.05158712    -0.48532600     0.15714525
      12
Molecule       4449 -1228.94215452   NC1=C(O)NC(=O)O1
N     -0.12167208     1.38443959     0.07319438
C     -0.11228677    -0.00073360     0.02474824
C     -1.13721224    -0.86361752     0.02952138
O     -2.46762590    -0.68546113     0.08082282
N     -0.61701887    -2.14641918    -0.03261674
C      0.76716479    -2.08583884    -0.07754061
O      1.55784801    -2.98780130    -0.13557511
O      1.08551497    -0.75304545    -0.04195817
H      0.34134204     1.76240608     0.89462913
H      0.28565137     1.81952757    -0.74947271
H     -2.62009664     0.26828669     0.11908496
H     -1.13602621    -3.00676045    -0.04494456
      12
Molecule       4452 -1226.02360798   NC1=C(O)OC(=O)N1
N      0.17773142     1.46278982     0.01724524
C      0.00503072     0.07222213     0.00733591
C     -1.05362442    -0.74791344    -0.05312586
O     -2.36723000    -0.48753928    -0.12822025
O     -0.67023573    -2.06166784    -0.03113073
C      0.73704184    -2.10903338     0.04929557
O      1.35798321    -3.13489611     0.08487599
N      1.12442396    -0.80659879     0.07130713
H     -0.16433252     1.90875127    -0.82607170
H     -0.25920153     1.90878722     0.81551704
H     -2.83614439    -1.32997916    -0.15458238
H      2.08369542    -0.51269639     0.12630548
      11
Molecule       4453 -1158.33102401   NC1=C(O)OC(=O)O1
N      0.00550746     1.44257978     0.00010539
C     -0.08333355     0.07002292    -0.00279078
C     -1.11459915    -0.77413984     0.04366162
O     -2.43017595    -0.57130235     0.10974074
O     -0.67752689    -2.07554995     0.01517828
C      0.70929080    -2.03937123    -0.05327492
O      1.40067901    -3.00554657    -0.09227290
O      1.09159675    -0.75116670    -0.06513534
H      0.48960970     1.82155982     0.80681643
H      0.40795554     1.83033207    -0.84632707
H     -2.86992876    -1.43008808     0.12687905
      12
Molecule       4454 -1225.21914085   OC1=C(O)NC(=O)N1
O      0.19690940     1.34600428    -0.00254685
C      0.02718597     0.00487397     0.00981818
C     -1.06555685    -0.77824297     0.02495057
O     -2.38071802    -0.43148669     0.08382847
N     -0.61955905    -2.11860321    -0.05706846
C      0.77124763    -2.16395719    -0.02002925
O      1.49511738    -3.13575305     0.03950934
N      1.14586054    -0.81988927    -0.05941340
H     -0.66643636     1.75066303     0.14101283
H     -2.78466083    -0.54445676    -0.78727456
H     -1.16082902    -2.91090388     0.24750494
H      2.09684559    -0.52141455     0.07293384
      18
Molecule       4455 -1764.15753083   CC1=C(C)C=C(N)N1
C      0.19002992     1.49412395     0.11682483
C      0.05915114     0.01482323    -0.03680843
C     -0.06405607    -0.79032960    -1.14925712
C     -0.09553511    -0.35905972    -2.58506965
C     -0.13455526    -2.14606975    -0.68819487
C     -0.06202885    -2.12675837     0.68342519
N     -0.14871411    -3.13322147     1.66965319
N      0.05889491    -0.81605279     1.07133976
H      1.14710730     1.78319175     0.57126502
H      0.13200841     1.98492212    -0.85701130
H     -0.60604114     1.91947808     0.74250456
H     -0.05133694     0.72921012    -2.68499692
H      0.74715445    -0.77167316    -3.15374138
H     -1.01097413    -0.69507292    -3.08723689
H     -0.21004079    -3.03024077    -1.30443667
H     -0.51345235    -3.98787625     1.26688412
H      0.75741416    -3.35209991     2.07564895
H      0.01892648    -0.51339072     2.02938715
      17
Molecule       4456 -1697.13387196   CC1=C(C)C=C(N)O1
C      0.16348247     1.45609008     0.02042050
C     -0.05591535    -0.01270337     0.01741691
C     -1.15008580    -0.81808273     0.05148108
C     -2.58902756    -0.40926594     0.11274226
C     -0.66074946    -2.17734981     0.01054250
C      0.69506304    -2.08581234    -0.03952370
N      1.72643768    -3.01741474    -0.01170693
O      1.08948553    -0.79147170    -0.03620656
H      0.76205707     1.77823271     0.88149838
H      0.68684142     1.79400952    -0.88280082
H     -0.79542889     1.97733053     0.06568852
H     -3.15066373    -0.78952512    -0.74894739
H     -3.07918703    -0.80325601     1.01104218
H     -2.70165851     0.67816065     0.12589185
H     -1.24877588    -3.08173378     0.01778545
H      1.43136681    -3.92901270    -0.33344718
H      2.53997064    -2.70635325    -0.52830536
      17
Molecule       4457 -1699.05593346   CC1=C(C)C=C(O)N1
C     -0.11360749     1.50415533     0.11710619
C     -0.01410343     0.02324677    -0.03527203
C      0.02356098    -0.79399399    -1.14146960
C     -0.02904318    -0.37878645    -2.58089343
C      0.12478613    -2.15235516    -0.67839056
C      0.14423219    -2.10223734     0.69075124
O      0.22558017    -3.04777632     1.66385537
N      0.06130575    -0.79981831     1.08458690
H      0.75161109     1.92917981     0.64365132
H     -0.16298749     1.98361204    -0.86276146
H     -1.01099251     1.80768492     0.67304392
H      0.86663833    -0.69823902    -3.12784445
H     -0.89026957    -0.81905010    -3.09849383
H     -0.10549033     0.70682835    -2.68835839
H      0.17569874    -3.04171610    -1.28858380
H      0.27785470    -3.90887122     1.23896198
H      0.05671294    -0.49969994     2.04379217
      16
Molecule       4458 -1591.99654295   CC1=C(C)N=C(N)O1
C      0.17543637     1.48394366     0.01213534
C     -0.04231813     0.01768204    -0.02113467
C     -1.11024220    -0.81219242     0.03199780
C     -2.56146850    -0.49051491     0.14843178
N     -0.67451254    -2.14409111    -0.03421643
C      0.61223487    -2.04310356    -0.13128311
N      1.52992147    -3.05238307    -0.30082545
O      1.09486702    -0.78332231    -0.13037324
H      0.79854837     1.78584514     0.86283847
H      0.66910462     1.84454266    -0.89840746
H     -0.78435710     1.99828332     0.10005797
H     -3.11833547    -0.88520280    -0.70859854
H     -2.99137025    -0.94670352     1.04703065
H     -2.73048105     0.58813961     0.19822351
H      1.16654284    -3.95434939    -0.03011494
H      2.44285228    -2.85777007     0.08421803
      16
Molecule       4459 -1594.92889470   CC1=C(C)N=C(O)N1
C     -0.15093075     1.52973550     0.12902440
C     -0.01955763     0.05272280    -0.01501462
C      0.04282993    -0.78758336    -1.09372311
C     -0.00556472    -0.45693725    -2.54916709
N      0.16792994    -2.11335730    -0.67697986
C      0.17900036    -2.05282956     0.62339911
O      0.28318561    -3.08409754     1.48133095
N      0.07058886    -0.78952129     1.10011262
H      0.70473395     1.97503800     0.65339125
H     -0.20910428     1.99819963    -0.85571341
H     -1.05564253     1.81549348     0.68147763
H      0.90311192    -0.79443496    -3.06050269
H     -0.85037162    -0.95481005    -3.03852763
H     -0.10602416     0.61897546    -2.71472729
H      0.34781433    -3.87740403     0.93491403
H      0.05979911    -0.52128326     2.06911061
      15
Molecule       4460 -1526.31575434   CC1=C(C)N=C(O)O1
C      0.15022137     1.49963398     0.06281112
C     -0.04398759     0.03203908    -0.01493609
C     -1.09912671    -0.81658816     0.01189044
C     -2.55528562    -0.52553181     0.14097531
N     -0.63668092    -2.13885527    -0.10621960
C      0.64246432    -1.99849186    -0.19502013
O      1.57415738    -2.94214167    -0.32535709
O      1.10761236    -0.74596166    -0.15227947
H      0.77074711     1.78299416     0.92114836
H      0.63608164     1.89400284    -0.83746386
H     -0.81764965     1.99489056     0.16825105
H     -3.10742284    -0.90428475    -0.72614555
H     -2.97417778    -1.01483585     1.02714972
H     -2.74245267     0.54796014     0.22291221
H      1.10636112    -3.78681364    -0.34288686
      17
Molecule       4461 -1641.24599612   CC1=C(N)C=C(N)N1
C      0.09792561     1.52737342     0.11628897
C      0.03642697     0.04355347    -0.00476301
C      0.04821650    -0.75933123    -1.12585374
N      0.14255737    -0.27636949    -2.46034736
C      0.00847396    -2.12208481    -0.69283365
C     -0.03889537    -2.11215603     0.68397699
N     -0.13841221    -3.13251880     1.65654193
N     -0.03464387    -0.80289737     1.08854128
H      0.40605377     1.94786310    -0.84499176
H     -0.86488680     1.98445052     0.38529616
H      0.82830539     1.84688573     0.87043619
H     -0.72758488     0.14065747    -2.77467750
H      0.35796968    -1.03155309    -3.10024619
H      0.03360651    -3.00080623    -1.32115536
H      0.76561642    -3.36980616     2.05719327
H     -0.51511095    -3.97789426     1.24497516
H     -0.15686049    -0.51901172     2.04519463
      16
Molecule       4462 -1574.50032394   CC1=C(N)C=C(N)O1
C      0.13649482     1.45197842    -0.04355104
C     -0.06256433    -0.01721425     0.00238551
C     -1.14455179    -0.83292071     0.13358618
N     -2.48880935    -0.47403786     0.33603044
C     -0.65984193    -2.19130984     0.11233071
C      0.69168576    -2.09381497    -0.02090185
N      1.71902675    -3.02918770    -0.02455531
O      1.08416467    -0.80629357    -0.08377534
H      0.63822507     1.84445957     0.85139789
H      0.73583337     1.75504651    -0.91119829
H     -0.83072437     1.95881236    -0.12049909
H     -2.67247145     0.49311533     0.09976250
H     -3.12297923    -1.06240245    -0.19093595
H     -1.24318151    -3.09374506     0.20395954
H      1.41203508    -3.94391061    -0.32508555
H      2.51492577    -2.72313929    -0.57031584
      16
Molecule       4463 -1576.12871101   CC1=C(N)C=C(O)N1
C     -0.12508229     1.49459708     0.06957587
C     -0.02965454     0.01232512    -0.05064419
C      0.17520098    -0.81183920    -1.13324349
N      0.41204151    -0.43006127    -2.47287577
C      0.20110979    -2.17057168    -0.67073988
C      0.01599115    -2.11726252     0.68879509
O     -0.06048036    -3.07133954     1.65353224
N     -0.11069429    -0.82020290     1.07177346
H     -0.30507717     1.94654081    -0.91121403
H     -0.95953972     1.80059591     0.71448725
H      0.78448139     1.96183915     0.47360757
H      0.18886959     0.54482131    -2.63396046
H     -0.13185090    -0.98748141    -3.12210201
H      0.35659585    -3.05549241    -1.26858169
H      0.07441998    -3.92778219     1.23764187
H     -0.27720747    -0.52369796     2.01691206
      15
Molecule       4464 -1471.24552334   CC1=C(N)N=C(N)O1
C      0.16487728     1.48937124    -0.03362281
C     -0.04291510     0.02314073    -0.02318685
C     -1.10040905    -0.81593617     0.11151522
N     -2.44942318    -0.54042398     0.33994002
N     -0.67707990    -2.14339803     0.07047920
C      0.60713376    -2.04686889    -0.09392109
N      1.50446603    -3.07229119    -0.27176232
O      1.09043578    -0.79833725    -0.16289575
H      0.84396334     1.81827725     0.76362079
H      0.57785774     1.85224137    -0.98397919
H     -0.79207282     1.99428700     0.12765132
H     -2.77396990     0.30129176    -0.11648954
H     -3.02402382    -1.32839042     0.07043677
H      1.15653550    -3.95710235     0.06693023
H      2.44187532    -2.86484833     0.04073644
      15
Molecule       4465 -1473.95071666   CC1=C(N)N=C(O)N1
C     -0.02215969     1.54647169     0.11353874
C      0.01466524     0.06425483    -0.00766985
C      0.04872065    -0.77901489    -1.08569813
N      0.08286127    -0.44908882    -2.45110238
N      0.11136653    -2.10698556    -0.69007252
C      0.11111015    -2.05801490     0.61626727
O      0.16610544    -3.10614982     1.45834979
N      0.04247142    -0.80149303     1.10235065
H      0.76104754     1.92722330     0.78233577
H      0.15223717     1.99249213    -0.86956687
H     -0.98181112     1.93179086     0.48608447
H     -0.66373124     0.17836109    -2.72325629
H      0.01781650    -1.29464665    -3.00431112
H      0.20746497    -3.89353591     0.90174281
H      0.02990226    -0.54382230     2.07384656
      14
Molecule       4466 -1405.38150196   CC1=C(N)N=C(O)O1
C      0.13962208     1.50169326     0.10860744
C     -0.04467294     0.03472108     0.02595668
C     -1.09057795    -0.81494382    -0.13923573
N     -2.44450793    -0.55574320    -0.34517645
N     -0.63994226    -2.13703194    -0.15681365
C      0.63876091    -2.01074592    -0.00406602
O      1.55544331    -2.97576681     0.05271313
O      1.10528030    -0.77273218     0.11587129
H      0.79502567     1.88194128    -0.68497285
H     -0.82873722     1.99780742    -0.00417016
H      0.56826516     1.81859760     1.06783685
H     -2.77607972     0.27629491     0.12341732
H     -3.00976860    -1.35434967    -0.08837746
H      1.08255058    -3.81069378    -0.05440338
      16
Molecule       4467 -1577.15782654   CC1=C(N)NC(O)=C1
C      0.06752243     1.51499841     0.02508074
C      0.05735819     0.01746233     0.01639688
C     -0.03216308    -0.78715283    -1.09604527
N     -0.13630868    -0.54167447    -2.48554504
N     -0.00670550    -2.10828644    -0.66123066
C      0.09581426    -2.13525837     0.69428494
O      0.13496195    -3.34987931     1.30418725
C      0.13905193    -0.84469900     1.16262911
H      0.99069835     1.91738270     0.46001537
H     -0.01582315     1.91050953    -0.99222789
H     -0.76473092     1.92791101     0.60818595
H     -0.97354059    -0.02074352    -2.72366583
H      0.65767295    -0.02352545    -2.84614300
H     -0.05695005    -2.90936274    -1.26641437
H      0.20450351    -3.20382511     2.25224707
H      0.21930877    -0.54303425     2.19652043
      15
Molecule       4468 -1472.60345383   CC1=C(N)NC(O)=N1
C      0.10895311     1.47546900     0.07890070
C      0.08004519    -0.01336903    -0.01549493
C     -0.06178185    -0.78803116    -1.13542142
N     -0.22237040    -0.54632618    -2.51585439
N     -0.02279342    -2.11066981    -0.67197226
C      0.13662332    -2.04095580     0.66697528
O      0.20994963    -3.16731541     1.39977934
N      0.20422362    -0.81637441     1.11476449
H      1.05115948     1.82962213     0.51230348
H     -0.00227998     1.92896487    -0.91048340
H     -0.69801457     1.85050032     0.71856104
H     -1.06562688    -0.02300695    -2.72308180
H      0.56193671    -0.04374878    -2.91608230
H     -0.09971890    -2.93588416    -1.24157579
H      0.32196238    -2.87908216     2.31457204
      16
Molecule       4469 -1576.13122105   CC1=C(N)OC(N)=C1
C      0.08687120     1.56025156     0.06699274
C      0.02798457     0.06627747     0.05549027
C     -0.05034117    -0.72326319    -1.04569608
N     -0.09139367    -0.42198133    -2.40612524
O     -0.08715254    -2.06669928    -0.65385608
C     -0.02689165    -2.08090234     0.69564783
N     -0.13511090    -3.33679103     1.28235486
C      0.04874389    -0.81672914     1.19643701
H      1.00832426     1.92325840     0.53782446
H      0.04822967     1.94763023    -0.95374603
H     -0.74959956     1.99059787     0.63032837
H     -0.93007066    -0.77192800    -2.85941778
H      0.70993523    -0.78304290    -2.91519566
H      0.31415824    -4.05992915     0.73405412
H      0.20943101    -3.34866471     2.23262340
H      0.10956252    -0.53747661     2.23672571
      15
Molecule       4470 -1470.63558414   CC1=C(N)OC(N)=N1
C     -0.05846022     1.52294622     0.12905848
C     -0.02895133     0.03736687     0.02704071
C     -0.02873652    -0.72482940    -1.08984425
N     -0.04903045    -0.43024168    -2.44618394
O      0.00392405    -2.07347313    -0.66556898
C      0.02174618    -1.98427879     0.67561974
N     -0.01749678    -3.16648265     1.37630412
N      0.01014435    -0.78118611     1.16118620
H      0.82267371     1.89599350     0.66278191
H     -0.08333730     1.97092632    -0.86662267
H     -0.93797815     1.85826001     0.68967834
H      0.78348381    -0.73992502    -2.93760713
H     -0.86089376    -0.80698140    -2.92500876
H      0.43842769    -3.94260256     0.91902876
H      0.25726631    -3.05228999     2.34103003
      15
Molecule       4471 -1510.64370535   CC1=C(N)OC(O)=C1
C      0.06544730     1.55238266     0.07939751
C      0.03851501     0.05754926     0.05876815
C     -0.02073246    -0.72451805    -1.04962743
N     -0.07114677    -0.41803129    -2.40592311
O     -0.02836905    -2.07616517    -0.66013631
C      0.02700447    -2.08121859     0.68680434
O      0.03079846    -3.28324776     1.28910773
C      0.07004761    -0.82733261     1.20005959
H      0.97355420     1.92942528     0.56416014
H      0.03080819     1.94529894    -0.93919918
H     -0.78655718     1.96016142     0.63583960
H     -0.91852892    -0.74582006    -2.85884058
H      0.72410059    -0.77479425    -2.92643994
H     -0.00924237    -3.95936033     0.60257664
H      0.11762946    -0.56191809     2.24304887
      14
Molecule       4472 -1402.95743289   CC1=C(N)OC(O)=N1
C     -0.04807546     1.52266407     0.12876741
C      0.00810643     0.03845057     0.02312339
C     -0.03183687    -0.72435227    -1.09335688
N     -0.13202472    -0.43462044    -2.44453468
O      0.05352070    -2.07454239    -0.66421072
C      0.13569187    -1.96838761     0.67297263
O      0.22894435    -3.10132201     1.37208118
N      0.11643896    -0.77602034     1.15852985
H      0.85039671     1.91161506     0.61995088
H     -0.13103581     1.97129585    -0.86329430
H     -0.90565966     1.83713447     0.73325510
H      0.67272296    -0.73283831    -2.98572937
H     -0.97173260    -0.80306480    -2.87880254
H      0.22274563    -3.84043518     0.75244817
      16
Molecule       4473 -1576.23099505   CC1=C(O)C=C(N)N1
C      0.00083875     1.52662413     0.10184440
C      0.03052541     0.04135583    -0.00830578
C      0.02471557    -0.77652534    -1.11333293
O     -0.01625533    -0.30356540    -2.39938501
C      0.04259337    -2.13728373    -0.68513868
C      0.06861662    -2.11527540     0.69449833
N      0.15142485    -3.13283200     1.67034495
N      0.05583452    -0.80734971     1.09195040
H      0.86278147     1.92676969     0.65262718
H      0.02206593     1.95844727    -0.90138953
H     -0.90459212     1.89588477     0.60217340
H      0.02877608    -1.05372266    -2.99769651
H      0.00868625    -3.01879454    -1.30869196
H      0.53153327    -3.98092045     1.26780565
H     -0.75761191    -3.36445658     2.06234540
H      0.18751787    -0.51953980     2.04609309
      15
Molecule       4474 -1508.59739697   CC1=C(O)C=C(N)O1
C      0.16491172     1.47161837     0.06832516
C     -0.03219703     0.00606424    -0.01477845
C     -1.11980769    -0.79364711    -0.15732695
O     -2.40278416    -0.33964659    -0.25804282
C     -0.67462269    -2.16298876    -0.16126210
C      0.67964026    -2.09092223    -0.02018298
N      1.68983245    -3.04338345    -0.03139417
O      1.09248620    -0.81177439     0.07260359
H      0.82465092     1.84801175    -0.72378980
H     -0.80573060     1.96222352    -0.03952802
H      0.59594113     1.78408060     1.02843142
H     -2.97590332    -1.08435550    -0.45810904
H     -1.27556557    -3.05397331    -0.25544828
H      1.37663221    -3.95250143     0.27962782
H      2.50178543    -2.74574549     0.49490604
      15
Molecule       4475 -1510.87776638   CC1=C(O)C=C(O)N1
C     -0.06895933     1.52181093     0.09900039
C      0.01638583     0.04035299    -0.01756557
C      0.08554996    -0.77581236    -1.11699690
O      0.09853671    -0.30884232    -2.40482108
C      0.15393430    -2.14288900    -0.69273029
C      0.12393174    -2.10442196     0.68226726
O      0.15702480    -3.06969643     1.63759887
N      0.04573928    -0.81226536     1.09138186
H      0.79804094     1.95998076     0.61236230
H     -0.10931325     1.95386898    -0.90359431
H     -0.96728962     1.85257081     0.63796625
H      0.03635303    -1.06006301    -3.00016922
H      0.22189042    -3.02258132    -1.31489448
H      0.21664419    -3.92418611     1.20070762
H      0.00415381    -0.52748494     2.05393832
      15
Molecule       4476 -1474.05362821   CC1=C(O)N=C(N)N1
C     -0.00086661     1.53876739     0.12872711
C     -0.01177099     0.05833685    -0.00928964
C      0.00437229    -0.77385504    -1.09128759
O      0.02342645    -0.40367881    -2.39568701
N      0.02069950    -2.10189037    -0.73602100
C     -0.00121838    -2.09485820     0.58050013
N     -0.08751688    -3.22100179     1.39770338
N     -0.00963712    -0.83323231     1.07994367
H      0.88918826     1.90944074     0.65508957
H     -0.00361184     1.98670297    -0.86780807
H     -0.87983854     1.92274249     0.66432426
H      0.04235397    -1.22258845    -2.90402939
H     -0.01464276    -4.05613924     0.83011801
H      0.61499370    -3.24465861     2.12801825
H     -0.15118070    -0.58313712     2.04354839
      14
Molecule       4477 -1407.12409576   CC1=C(O)N=C(N)O1
C      0.17742741     1.50494100     0.08447601
C     -0.02500732     0.04134709     0.01472619
C     -1.07422690    -0.78733618    -0.18804225
O     -2.36327882    -0.44831451    -0.40367814
N     -0.68407960    -2.11807993    -0.16103248
C      0.59463829    -2.04447357     0.06610886
N      1.46943436    -3.08327689     0.26018677
O      1.08721588    -0.80318101     0.18469388
H      0.86747159     1.86910291    -0.68721603
H     -0.78616502     1.99806178    -0.06678244
H      0.57212608     1.82578499     1.05669714
H     -2.84952006    -1.27528108    -0.49997922
H      1.13410938    -3.95919495    -0.11177454
H      2.42689561    -2.87864293     0.01452370
      14
Molecule       4478 -1410.43671825   CC1=C(O)N=C(O)N1
C     -0.08512092     1.55005237     0.11314016
C      0.00797102     0.07088564    -0.00100937
C      0.07728909    -0.77607576    -1.06956695
O      0.07661081    -0.42761583    -2.37861240
N      0.15303438    -2.10020258    -0.69093118
C      0.12949852    -2.05671283     0.61800914
O      0.18096643    -3.10618889     1.45628222
N      0.04425915    -0.80254433     1.10529548
H      0.76572160     1.98893871     0.65150473
H     -0.09596299     1.98161889    -0.89048819
H     -0.99992619     1.87994986     0.62371444
H      0.13532656    -1.24955271    -2.87806391
H      0.23835177    -3.89459055     0.90301708
H      0.01313119    -0.54820916     2.07744052
      13
Molecule       4479 -1340.91933674   CC1=C(O)N=C(O)O1
C      0.14943519     1.51451269     0.13559225
C     -0.02817000     0.05085382     0.01723792
C     -1.06442810    -0.78819491    -0.21310427
O     -2.35756755    -0.46412329    -0.41861155
N     -0.64705249    -2.11449386    -0.21980109
C      0.62498282    -2.01049035     0.00760504
O      1.52456346    -2.98635238     0.10569561
O      1.09896547    -0.77918252     0.16361505
H      0.83726720     1.91186158    -0.62069862
H     -0.82153128     1.99611580    -0.00458082
H      0.53440821     1.80793705     1.11980625
H     -2.83412039    -1.29155460    -0.55090477
H      1.05153170    -3.81759225    -0.02607075
      16
Molecule       4480 -1576.27554823   CC1=C(O)NC(N)=C1
C      0.08321490     1.52740576     0.00128047
C      0.03921341     0.02945283     0.00881997
C     -0.03613029    -0.80230348    -1.08359437
O     -0.10005155    -0.57482906    -2.42467661
N     -0.04688712    -2.10230433    -0.66418763
C      0.02309644    -2.13789056     0.71868010
N     -0.01906107    -3.39585202     1.36416838
C      0.08273377    -0.83892233     1.15441184
H      1.02589429     1.92024418     0.40245052
H     -0.02190226     1.93556296    -1.01185993
H     -0.72652936     1.96449846     0.59796527
H     -0.03463350     0.37388437    -2.56958439
H     -0.17844395    -2.90648020    -1.25290777
H      0.90940110    -3.74570682     1.58545871
H     -0.53121970    -3.33480906     2.23620082
H      0.16101672    -0.52430234     2.18506840
      15
Molecule       4481 -1510.37952387   CC1=C(O)NC(O)=C1
C     -0.00495225     1.52929988     0.03390842
C      0.03809229     0.03294622     0.02702481
C     -0.00000109    -0.77159324    -1.07917508
O     -0.13942092    -0.49268438    -2.41018940
N      0.06063021    -2.09622743    -0.67263926
C      0.12834033    -2.12897574     0.69199745
O      0.17855704    -3.35074664     1.28687000
C      0.13012293    -0.84424320     1.16822520
H      0.93373703     1.97187528     0.39091071
H     -0.19264761     1.91246942    -0.97358429
H     -0.80267352     1.90755388     0.68385579
H      0.68542175    -0.12601625    -2.74648706
H     -0.01216701    -2.89643147    -1.27629377
H      0.17402042    -3.21780413     2.23940022
H      0.18550793    -0.54667688     2.20465726
      14
Molecule       4482 -1405.39718970   CC1=C(O)NC(O)=N1
C      0.02187204     1.48838084     0.09214330
C      0.04698899     0.00051858    -0.00318721
C     -0.02305151    -0.77740426    -1.11998290
O     -0.19183510    -0.50531719    -2.44391755
N      0.03899990    -2.10345436    -0.68120678
C      0.13799300    -2.03600602     0.66958791
O      0.20283746    -3.16943495     1.39209558
N      0.15810467    -0.81636826     1.12481719
H      0.96341807     1.88499682     0.48994534
H     -0.14954928     1.93246824    -0.89247615
H     -0.77675597     1.82562099     0.76173507
H      0.63597301    -0.17912707    -2.81371797
H     -0.03689027    -2.92877878    -1.25057425
H      0.25524677    -2.89127317     2.31538929
      15
Molecule       4483 -1509.35417339   CC1=C(O)OC(N)=C1
C      0.01742010     1.59411144     0.02711922
C      0.03240905     0.09792033     0.05108981
C      0.00990339    -0.74398548    -1.01481567
O     -0.03060009    -0.48036835    -2.33624234
O      0.03284022    -2.04562864    -0.65139388
C      0.07324651    -2.06148795     0.74985791
N      0.10404701    -3.28838184     1.40660153
C      0.07357649    -0.78267661     1.19435243
H      0.90999485     2.01804053     0.50251772
H     -0.01738859     1.96292599    -1.00132044
H     -0.85254561     2.00112792     0.55615271
H     -0.03625865    -1.32092482    -2.80790334
H      0.92446686    -3.83925577     1.17299671
H     -0.71699915    -3.85571070     1.21916113
H      0.10049366    -0.49137071     2.23329125
      19
Molecule       4484 -1886.39261034   CC1=CC(C)=C(C)N1
C      0.04709536     1.49362807     0.08820181
C      0.03427961     0.00659800    -0.04230228
C      0.01530672    -0.80727128    -1.14926761
C      0.00984226    -2.16927731    -0.71159672
C     -0.00952293    -3.37495550    -1.60337685
C      0.02585226    -2.14770720     0.66838600
C      0.02909898    -3.24335942     1.68329539
N      0.04050840    -0.82223112     1.05610730
H      0.93921649     1.85829234     0.61389742
H      0.03946246     1.95293062    -0.90296723
H     -0.82732494     1.87176420     0.63374755
H      0.00612911    -0.46628661    -2.17474938
H      0.86370506    -3.40321039    -2.26657632
H     -0.01092306    -4.30659816    -1.03016006
H     -0.89714278    -3.38890295    -2.24764390
H      0.92041136    -3.21393321     2.32394649
H     -0.84642976    -3.20001520     2.34458787
H      0.01568033    -4.21848583     1.19205695
H      0.05385065    -0.50809396     2.01121140
      18
Molecule       4485 -1818.23755189   CC1=CC(C)=C(C)O1
C      0.12471155     1.45529143    -0.07271121
C     -0.06210025    -0.01908234    -0.04587303
C     -1.15211203    -0.82761977    -0.07609988
C     -0.67475908    -2.18604787    -0.02188658
C     -1.51945776    -3.42282842    -0.03061744
C      0.68397238    -2.09668113     0.03776097
C      1.78314206    -3.09541154     0.11152639
O      1.06825060    -0.78093787     0.02373961
H      0.72075647     1.77126841    -0.93688166
H     -0.84681035     1.95145390    -0.12883067
H      0.64052027     1.81355278     0.82589271
H     -2.18167376    -0.50629322    -0.13056384
H     -2.13061941    -3.48551414    -0.93875618
H     -0.91076160    -4.32977117     0.01863309
H     -2.21032567    -3.44347760     0.82052427
H      2.46413744    -3.00982880    -0.74354112
H      2.38419169    -2.96764149     1.01962039
H      1.37493746    -4.10833375     0.11725239
      18
Molecule       4486 -1764.72040683   CC1=CC(C)=C(N)N1
C      0.05984868     1.51249577     0.07214046
C      0.03681566     0.02355396    -0.03712303
C      0.02304660    -0.80152428    -1.14048781
C      0.00262633    -2.15809967    -0.69410924
C     -0.01715697    -3.39241967    -1.54310264
C      0.00461191    -2.11766758     0.68575233
N     -0.00969368    -3.11014300     1.69763512
N      0.02535752    -0.79233048     1.06623418
H      0.94953841     1.87796154     0.60102447
H      0.06531991     1.95646043    -0.92615788
H     -0.81676419     1.90508960     0.60341006
H      0.02721092    -0.46564111    -2.16787367
H      0.86197869    -3.45707896    -2.19575456
H     -0.03043240    -4.29412196    -0.92202551
H     -0.89908813    -3.43000347    -2.19409880
H      0.79722755    -3.72271060     1.63870168
H     -0.83516169    -3.69762763     1.64020946
H      0.03074000    -0.50068572     2.02884240
      17
Molecule       4487 -1697.08680875   CC1=CC(C)=C(N)O1
C      0.13551488     1.43725798     0.04581588
C     -0.06124708    -0.03618383     0.01679174
C     -1.15538179    -0.82843938    -0.13454201
C     -0.70339086    -2.19347568    -0.07427833
C     -1.52458072    -3.43813517    -0.18880439
C      0.64317908    -2.12815419     0.11067034
N      1.60048569    -3.13902850     0.24078301
O      1.05101994    -0.81004327     0.16844577
H      0.80941584     1.77085428    -0.75199592
H     -0.82433801     1.94207163    -0.08540562
H      0.56910519     1.76852947     0.99670946
H     -2.17081519    -0.48800284    -0.27341040
H     -2.04930847    -3.48803873    -1.15018085
H     -0.88570013    -4.32013299    -0.10210820
H     -2.28930333    -3.49034640     0.59512560
H      2.08369129    -3.09569090     1.13326227
H      2.30565508    -3.09435170    -0.48903331
      17
Molecule       4488 -1698.96745463   CC1=CC(C)=C(O)N1
C     -0.01727513     1.51402110     0.07713005
C      0.00935774     0.02763404    -0.04082384
C      0.02732033    -0.79909552    -1.13436124
C      0.05009349    -2.16537412    -0.69046958
C      0.07431715    -3.40065906    -1.53831734
C      0.04476681    -2.10195210     0.68224380
O      0.05853597    -3.04854651     1.66018644
N      0.02026464    -0.79327399     1.07719718
H      0.85770648     1.90875239     0.61062792
H     -0.02227556     1.96104095    -0.91982721
H     -0.90876350     1.87747002     0.60549191
H      0.02452526    -0.46981349    -2.16357712
H      0.95908651    -3.44137025    -2.18536386
H      0.08846265    -4.31478839    -0.93124727
H     -0.80452983    -3.47225894    -2.19073264
H      0.07571855    -3.91308063     1.23850839
H      0.01312139    -0.49522904     2.03706184
      18
Molecule       4489 -1763.48421317   CC1=CC(N)=C(C)N1
C      0.03390028     1.47799745     0.06290534
C      0.02244423    -0.01106842    -0.04269494
C     -0.04272128    -0.84040634    -1.14053077
C     -0.03173590    -2.18983137    -0.67355927
N     -0.11884311    -3.38115046    -1.44600765
C      0.03764456    -2.15506249     0.70355084
C      0.05762534    -3.26884168     1.69341185
N      0.08593534    -0.82142121     1.06504068
H      0.94527900     1.85485144     0.54514076
H     -0.01629316     1.92136420    -0.93435081
H     -0.81911874     1.86254800     0.63732871
H     -0.09399393    -0.51670589    -2.17046124
H     -0.37382856    -3.16780426    -2.40300351
H      0.76593171    -3.87722462    -1.47811630
H      1.05309037    -3.45440353     2.12074240
H     -0.62475189    -3.08445918     2.53280455
H     -0.26555545    -4.18827055     1.19739926
H      0.13553056    -0.49156269     2.01337754
      17
Molecule       4490 -1695.46595179   CC1=CC(N)=C(C)O1
C      0.11424853     1.45445308    -0.08674813
C     -0.06658446    -0.02021556    -0.03457345
C     -1.16400550    -0.82209104    -0.00783586
C     -0.68367469    -2.17694097     0.03532605
N     -1.49754393    -3.31876620     0.15161329
C      0.67898811    -2.10161614     0.02931018
C      1.76457726    -3.11429107     0.07538738
O      1.06115176    -0.77770834    -0.00539814
H      0.66575530     1.76240610    -0.98287672
H     -0.85982101     1.94862024    -0.09897202
H      0.67373637     1.82220836     0.78122953
H     -2.19445265    -0.50015616    -0.00949635
H     -2.30686974    -3.27318084    -0.45580781
H     -0.99473319    -4.17534276    -0.04488544
H      2.52624658    -2.91715214    -0.68771607
H      2.27527538    -3.14525001     1.04683161
H      1.35964661    -4.11389007    -0.11158363
      16
Molecule       4491 -1575.53759709   CC1=CC(N)=C(N)O1
C      0.12446810     1.44925245     0.04189130
C     -0.06365200    -0.02576501     0.02249464
C     -1.16848563    -0.81466676    -0.08103241
C     -0.70644522    -2.17489104    -0.05553300
N     -1.49583027    -3.33302840    -0.06003328
C      0.65005422    -2.11731443     0.06063080
N      1.58816747    -3.14711906     0.14053689
O      1.05421741    -0.79067293     0.12197688
H      0.74774895     1.78791484    -0.79418577
H     -0.84427547     1.94891119    -0.03081294
H      0.61234847     1.78098198     0.96575993
H     -2.19055837    -0.47607825    -0.15931062
H     -2.23198139    -3.30231547    -0.75466956
H     -0.92136075    -4.15472664    -0.21046744
H      2.03861256    -3.20879676     1.04936026
H      2.31688113    -3.06963265    -0.56241114
      16
Molecule       4492 -1575.15105126   CC1=CC(N)=C(O)N1
C     -0.04257825     1.49210235     0.08301204
C      0.01446695     0.00604874    -0.04342489
C      0.02176506    -0.80104465    -1.16160269
C      0.05908323    -2.16321627    -0.73330517
N      0.14754293    -3.31742137    -1.54375230
C      0.08311119    -2.13983364     0.63916369
O      0.07219798    -3.16545501     1.54539397
N      0.06710727    -0.81982999     1.05336830
H      0.82818973     1.90000081     0.61244927
H     -0.06512571     1.94628755    -0.91043144
H     -0.93741803     1.83224427     0.62070884
H      0.00842824    -0.45323043    -2.18426742
H     -0.40367961    -3.21947000    -2.38843683
H     -0.19250796    -4.13076192    -1.04198309
H      0.96955695    -3.50303845     1.65401944
H      0.00452659    -0.53525695     2.01518464
      15
Molecule       4493 -1507.61785469   CC1=CC(N)=C(O)O1
C      0.10664793     1.47274602     0.02567028
C     -0.06326147    -0.00326211     0.01093424
C     -1.14882206    -0.81842206     0.09317860
C     -0.66734548    -2.17239742     0.01178077
N     -1.44102371    -3.34729399    -0.02615658
C      0.68207864    -2.06612080    -0.10836796
O      1.64588643    -3.01304453    -0.14976270
O      1.07271642    -0.75322872    -0.11321108
H      0.73793835     1.80025388     0.86010063
H      0.57343668     1.83604056    -0.89750103
H     -0.86829073     1.95527926     0.12613643
H     -2.17737397    -0.50392790     0.18583411
H     -2.14670476    -3.36068984     0.70124831
H     -0.85511526    -4.16725760     0.08194839
H      2.06938406    -3.01261377    -1.01769021
      17
Molecule       4494 -1698.51188275   CC1=CC(O)=C(C)N1
C      0.00007952     1.48426369     0.06110861
C      0.02158777    -0.00457585    -0.04546986
C      0.02396344    -0.82818010    -1.15262043
C      0.05083244    -2.17107913    -0.67980755
O      0.06216974    -3.32562001    -1.41843706
C      0.06421841    -2.15415721     0.69570061
C      0.09184127    -3.27205981     1.68025414
N      0.04567844    -0.81593398     1.05905240
H      0.88849066     1.87824017     0.57152230
H     -0.02846195     1.92816820    -0.93669745
H     -0.87797613     1.84949609     0.60928543
H      0.00828962    -0.50141439    -2.18248303
H      0.04917537    -3.08739982    -2.34904334
H      0.98196251    -3.24636114     2.32312131
H     -0.78635870    -3.27539165     2.33980657
H      0.10234956    -4.22191085     1.14090072
H      0.04982658    -0.48865574     2.00934258
      16
Molecule       4495 -1629.50215641   CC1=CC(O)=C(C)O1
C      0.08938530     1.44777621    -0.01906212
C     -0.06614004    -0.03044259    -0.00913340
C     -1.14908641    -0.85198182     0.06904333
C     -0.63386003    -2.19041779     0.03008948
O     -1.32830650    -3.36465214     0.08127394
C      0.72098633    -2.10123137    -0.06863759
C      1.80094957    -3.11449880    -0.14838882
O      1.07046871    -0.77021297    -0.09244968
H      0.70159100     1.79394019     0.82177655
H      0.57366545     1.79557331    -0.93894095
H     -0.89014775     1.92585880     0.05250487
H     -2.18248431    -0.54741338     0.14479087
H     -2.26649305    -3.16457885     0.13525641
H      2.38191494    -3.02468277    -1.07440210
H      2.50483327    -3.03344831     0.68896672
H      1.35523027    -4.11170779    -0.12212303
      16
Molecule       4496 -1576.32700400   CC1=CC(O)=C(N)N1
C      0.00995938     1.49309021     0.04775332
C      0.02622612     0.00243873    -0.03526705
C      0.00820513    -0.83530971    -1.13583884
C      0.03721804    -2.17252819    -0.65270367
O      0.03320911    -3.34160527    -1.36731891
C      0.07218467    -2.13365821     0.72367457
N      0.11019683    -3.12817471     1.72613648
N      0.06467491    -0.79322422     1.07522485
H      0.90166707     1.89169983     0.54830269
H     -0.02116387     1.92092960    -0.95712240
H     -0.86440794     1.86989767     0.59372033
H     -0.02234450    -0.51686918    -2.16831380
H      0.00690579    -3.12195946    -2.30237591
H      0.92928485    -3.72085063     1.62862581
H     -0.69735843    -3.74162927     1.66961912
H      0.08544796    -0.48442145     2.03203346
      15
Molecule       4497 -1506.79518978   CC1=CC(O)=C(N)O1
C      0.09605503     1.47251585     0.00859977
C     -0.06746714    -0.00278191    -0.03157621
C     -1.14083409    -0.82982116    -0.12735644
C     -0.62435605    -2.17107877    -0.08775901
O     -1.30737305    -3.36459898    -0.07179603
C      0.72872203    -2.06209059     0.01737292
N      1.75638955    -3.00133727     0.01615039
O      1.08413522    -0.75024789     0.05452625
H      0.72172686     1.83661895    -0.81520879
H     -0.88193002     1.95326115    -0.06930948
H      0.56431555     1.80443204     0.94316893
H     -2.17600579    -0.53190023    -0.19674345
H     -1.90125585    -3.39218647    -0.82900045
H      1.36099603    -3.93421031     0.00259348
H      2.37051913    -2.91233801     0.81988398
      15
Molecule       4498 -1509.77962481   CC1=CC(O)=C(O)N1
C     -0.05432051     1.51008983     0.06395430
C     -0.01574141     0.02370791    -0.05222746
C     -0.06358996    -0.80142501    -1.15161945
C      0.01818149    -2.15039488    -0.68584000
O     -0.05102816    -3.33893730    -1.38759408
C      0.10709780    -2.10261559     0.68130843
O      0.19107710    -3.08528490     1.61288061
N      0.08063382    -0.79068251     1.06657547
H      0.85251309     1.91942393     0.52902599
H     -0.14118566     1.95425328    -0.93049456
H     -0.90911317     1.86213050     0.65657874
H     -0.15115691    -0.47926817    -2.17837938
H      0.67104929    -3.36358182    -2.02404623
H      0.16003418    -3.91865852     1.12753538
H      0.12307287    -0.48192148     2.02208348
      17
Molecule       4499 -1709.88172682   CC1=NC(C)=C(C)O1
C      0.06582483     1.42494136     0.09774417
C      0.04145475    -0.05346655    -0.05224201
N     -0.01567832    -0.75305859    -1.13873091
C     -0.01244071    -2.08401981    -0.71221099
C     -0.06984569    -3.20846294    -1.69090027
C      0.04810790    -2.10935735     0.64362511
C      0.08209341    -3.16998430     1.68150948
O      0.08330622    -0.80261569     1.07960746
H      0.97625554     1.75567174     0.60870830
H      0.02716840     1.88130201    -0.89155199
H     -0.78737437     1.77677503     0.68733727
H      0.78150827    -3.17171372    -2.37922266
H     -0.05905857    -4.17854742    -1.18740788
H     -0.97813845    -3.15039208    -2.30046516
H      0.99423971    -3.11371953     2.28685983
H     -0.77038883    -3.09258642     2.36628015
H      0.04911217    -4.15500921     1.21076062
      16
Molecule       4500 -1588.18003036   CC1=NC(C)=C(N)O1
C      0.09933988     1.40612373     0.16260634
C     -0.03724387    -0.07255951     0.08741661
N     -1.11851062    -0.78073907     0.18372841
C     -0.69720819    -2.10376182     0.04549982
C     -1.64507006    -3.25211201     0.09665633
C      0.64668114    -2.12256734    -0.13088318
N      1.55808135    -3.15920959    -0.31478670
O      1.08701497    -0.80211795    -0.10504658
H      0.75706876     1.70132350     0.98699642
H      0.52795485     1.81124111    -0.76019014
H     -0.88689936     1.84363434     0.31940592
H     -1.10637467    -4.19325568    -0.03338828
H     -2.17605290    -3.27947414     1.05437653
H     -2.40399255    -3.16895263    -0.68885674
H      2.25603965    -3.20096803     0.42138041
H      2.04438979    -3.09879013    -1.20399302
      16
Molecule       4501 -1588.98763505   CC1=NC(C)=C(O)N1
C     -0.19072883     1.46858221     0.03976809
C     -0.05998940    -0.01553316    -0.01849980
N     -0.18037307    -0.76461339    -1.08613515
C      0.01689804    -2.07872687    -0.68370501
C     -0.04576432    -3.22450294    -1.63999598
C      0.25999608    -2.09264744     0.66319801
O      0.51710127    -3.05644869     1.58467886
N      0.21216213    -0.78748097     1.08844572
H      0.72901640     1.95075822     0.39274340
H     -0.40591272     1.83423995    -0.96517344
H     -1.00397035     1.78588194     0.70382820
H      0.13602790    -4.18196903    -1.13699366
H     -1.02652946    -3.29138096    -2.12421227
H      0.70207817    -3.12648508    -2.43495459
H      0.51739378    -3.90797553     1.13647618
H      0.35334745    -0.48226689     2.03675609
      16
Molecule       4502 -1589.00018524   CC1=NC(N)=C(C)O1
C      0.03479866     1.42081158     0.07848632
C      0.00265933    -0.05943873    -0.05023033
N     -0.13398518    -0.76547828    -1.13101269
C     -0.10023294    -2.08407826    -0.69664448
N     -0.27946938    -3.12449665    -1.61139130
C      0.05530119    -2.11668238     0.65419520
C      0.14509698    -3.18296322     1.68046967
O      0.12909821    -0.79617789     1.07261786
H      0.97507402     1.75871388     0.52681056
H     -0.06746882     1.86550807    -0.91165970
H     -0.78010804     1.77980133     0.71615356
H     -0.11828722    -2.79638524    -2.55489187
H      0.29615880    -3.93422330    -1.42299046
H      1.12863849    -3.22070826     2.16599472
H     -0.60407834    -3.04980425     2.47002842
H     -0.03768872    -4.15574080     1.21543367
      15
Molecule       4503 -1466.96088869   CC1=NC(N)=C(N)O1
C      0.02154193     1.43022609     0.07977740
C     -0.00293783    -0.04816586    -0.05600750
N      0.00666845    -0.77398725    -1.12254733
C      0.00831882    -2.09628606    -0.66543396
N      0.02713537    -3.25602053    -1.47273998
C     -0.01261058    -2.08064326     0.69248302
N     -0.11401176    -3.07110197     1.65436683
O     -0.02738899    -0.78387640     1.10698442
H      0.91125986     1.76740558     0.62341727
H      0.02777918     1.87363597    -0.91643083
H     -0.85439659     1.79594876     0.62659467
H     -0.84103081    -3.35424329    -1.99307288
H      0.76742098    -3.19442485    -2.16620751
H      0.02702832    -3.97748709     1.22322170
H      0.52616162    -2.94357921     2.43007917
      15
Molecule       4504 -1469.68239725   CC1=NC(N)=C(O)N1
C     -0.10750561     1.46875040     0.01000643
C     -0.02708667    -0.01989752    -0.03119846
N     -0.08371101    -0.77429349    -1.10206158
C      0.03107288    -2.08257980    -0.66207275
N      0.02388141    -3.25674801    -1.45647897
C      0.15793817    -2.09737189     0.69773080
O      0.29709357    -3.10557203     1.58364463
N      0.12189521    -0.78994912     1.10669919
H      0.79572608     1.91967158     0.43910754
H     -0.22217695     1.83569616    -1.01079117
H     -0.96231064     1.82023274     0.60082140
H      0.77668235    -3.23756484    -2.13956128
H     -0.83870884    -3.32902192    -1.98976488
H      0.29319758    -3.91227999     1.04894042
H      0.19218327    -0.47230905     2.05876392
      14
Molecule       4505 -1399.67618587   CC1=NC(N)=C(O)O1
C      0.04377866     1.44258332     0.03242167
C     -0.04399041    -0.04030686     0.00361267
N     -1.10809298    -0.77995684     0.09503115
C     -0.64844492    -2.08617990     0.00354521
N     -1.53263245    -3.16477984     0.00388111
C      0.69941438    -2.06476718    -0.14191315
O      1.64340854    -3.02562797    -0.17734526
O      1.10399634    -0.74128204    -0.13747101
H      0.68701408     1.78610287     0.84939487
H      0.46186711     1.83367145    -0.90145546
H     -0.95746010     1.85155529     0.17058155
H     -2.37648810    -2.94111916     0.51591852
H     -1.11377995    -4.01179046     0.36563480
H      1.96358364    -3.14349607    -1.08111956
      16
Molecule       4506 -1593.68391591   CC1=NC(O)=C(C)N1
C      0.00900596     1.45349066     0.00459523
C      0.02739347    -0.03766120    -0.03140717
N      0.02750566    -0.78451357    -1.12192016
C      0.04804865    -2.07718412    -0.67863198
O      0.05375483    -3.12071424    -1.54474227
C      0.06104053    -2.15601369     0.68921164
C      0.08405934    -3.30818257     1.63081965
N      0.04739120    -0.81826884     1.08282002
H      0.89567034     1.86330326     0.50283687
H     -0.01100966     1.82728921    -1.01985361
H     -0.87238047     1.84080002     0.52941212
H      0.04064671    -2.73237449    -2.42734631
H      0.97573757    -3.31212962     2.27151965
H     -0.79328418    -3.33165946     2.29058260
H      0.08813768    -4.23692901     1.05570316
H      0.05156433    -0.49171174     2.03449348
      15
Molecule       4507 -1524.85428479   CC1=NC(O)=C(C)O1
C      0.02078766     1.41613665     0.06777886
C      0.02324512    -0.06468745    -0.05102653
N     -0.01463726    -0.78371859    -1.13399121
C      0.00896687    -2.08664910    -0.67801543
O     -0.01855518    -3.13418145    -1.52992703
C      0.06083374    -2.11965379     0.67703534
C      0.10470549    -3.18781377     1.70185553
O      0.06997753    -0.79355728     1.08316402
H      0.92214004     1.77288059     0.57726690
H     -0.01959251     1.85307037    -0.93025714
H     -0.84215445     1.76452164     0.64503486
H     -0.05394605    -2.76314015    -2.41930144
H      1.01278233    -3.13441836     2.31432027
H     -0.75465370    -3.14238979     2.38156571
H      0.09004854    -4.15893372     1.20130193
      15
Molecule       4508 -1471.16708466   CC1=NC(O)=C(N)N1
C      0.01833632     1.45716562    -0.00643800
C      0.03170076    -0.03471160    -0.01650208
N      0.01208138    -0.79573869    -1.10218855
C      0.03485943    -2.08210708    -0.65026112
O      0.02371962    -3.13817034    -1.50055839
C      0.06890132    -2.14234614     0.72004488
N      0.10184945    -3.16870581     1.68345576
N      0.06598180    -0.79969303     1.10194839
H      0.91062018     1.87251216     0.47663192
H     -0.00985046     1.81177271    -1.03762554
H     -0.85697198     1.85638929     0.51939345
H     -0.00138341    -2.76200386    -2.38849282
H      0.92105305    -3.75868899     1.57859677
H     -0.71077325    -3.77338269     1.61877484
H      0.08657449    -0.49010090     2.05949729
      14
Molecule       4509 -1401.87811660   CC1=NC(O)=C(N)O1
C     -0.06608139     1.40306500     0.07404380
C     -0.00400000    -0.07755835    -0.04248736
N      0.05310449    -0.78582938    -1.13389125
C      0.09360416    -2.09294516    -0.69369211
O      0.15753131    -3.12010065    -1.56148605
C      0.05988002    -2.14698411     0.66251963
N      0.07686460    -3.18316334     1.57963641
O     -0.00475817    -0.80653494     1.08513034
H      0.78753179     1.79016672     0.64037594
H     -0.05754379     1.83940754    -0.92512823
H     -0.97596883     1.71981057     0.59461917
H      0.16523422    -2.72907679    -2.44332561
H     -0.76236669    -3.24091359     2.14622579
H      0.88675428    -3.17503935     2.19011007
      14
Molecule       4510 -1403.15572588   CC1=NC(O)=C(O)N1
C     -0.06153942     1.45753266    -0.00608967
C      0.01465631    -0.03058556    -0.02476347
N      0.04865259    -0.79431554    -1.10051080
C      0.11618914    -2.08367600    -0.65160607
O      0.16760623    -3.16287684    -1.48256382
C      0.12420689    -2.11974359     0.71309465
O      0.17842632    -3.10636503     1.64641087
N      0.05867889    -0.79975915     1.10858468
H      0.80141915     1.91055846     0.49713538
H     -0.08136621     1.81458137    -1.03673574
H     -0.96480516     1.82011612     0.49972035
H      0.14334575    -2.81271808    -2.38017401
H      0.22145958    -3.94549814     1.17557465
H      0.04874230    -0.48507965     2.06421662
      14
Molecule       4511 -1351.74324757   NC1=C(N)N=C(O)N1
N      0.15941373     1.44149179    -0.06255383
C      0.00633316     0.04481221    -0.04385591
C     -1.05525760    -0.81952968     0.02388924
N     -2.41860748    -0.51892203     0.13384647
N     -0.63085389    -2.13513796     0.05052665
C      0.67744178    -2.06138932     0.00187538
O      1.52807701    -3.10457382    -0.00087444
N      1.13894181    -0.80119767    -0.05734248
H     -0.17466259     1.87991665    -0.91432096
H     -0.28151832     1.89844208     0.72772567
H     -2.98063277    -1.31145686    -0.14996205
H     -2.68394494     0.29980362    -0.39868540
H      0.97629464    -3.89517108     0.05000910
H      2.09740601    -0.49961386    -0.08638865
      13
Molecule       4512 -1285.43557700   NC1=C(N)N=C(O)O1
N     -0.00548099     1.41246498     0.06549277
C     -0.07385029     0.03360636    -0.00068221
C     -1.10915211    -0.84249189    -0.04075408
N     -2.47057508    -0.58362145    -0.08754832
N     -0.63833558    -2.15255279    -0.10847727
C      0.64908187    -2.00052079    -0.11524589
O      1.57219269    -2.96085329    -0.16191459
O      1.11341210    -0.76126718    -0.06518294
H      0.49711294     1.76557071     0.87307874
H      0.36185989     1.85610326    -0.77044534
H     -2.70156649     0.34223606     0.24679315
H     -3.01633561    -1.29797934     0.37521735
H      1.09242238    -3.79814137    -0.20258741
      14
Molecule       4513 -1388.45568906   NC1=C(O)C=C(O)N1
N      0.19430319     1.43388161     0.05315490
C      0.01510561     0.03714936    -0.00980954
C     -1.08421763    -0.78379439    -0.04331173
O     -2.37140004    -0.31680881    -0.01752289
C     -0.64832714    -2.14575703    -0.10680949
C      0.72991057    -2.09800677    -0.10945333
O      1.68399287    -3.06459716    -0.15684524
N      1.13151076    -0.80670255    -0.05210127
H     -0.22253838     1.83161868     0.88903819
H     -0.22803418     1.90578250    -0.74031603
H     -2.96658848    -1.07033915    -0.04996943
H     -1.26347812    -3.03244746    -0.14503355
H      1.24402217    -3.91891856    -0.19351645
H      2.08360773    -0.48513443    -0.04081502
      13
Molecule       4514 -1287.86905872   NC1=C(O)N=C(O)N1
N      0.20624007     1.46341231     0.07109532
C      0.02922296     0.07200441    -0.00321938
C     -1.03700601    -0.78191707    -0.04976730
O     -2.34714686    -0.43752814    -0.03265041
N     -0.64656570    -2.09975010    -0.11971443
C      0.66616973    -2.04831010    -0.11571375
O      1.50200308    -3.10045319    -0.17103256
N      1.14526864    -0.79522392    -0.04840630
H     -0.20007484     1.86051496     0.91150346
H     -0.19879091     1.94763832    -0.72297083
H     -2.84313834    -1.26312681    -0.07714780
H      0.94287319    -3.88613104    -0.21346566
H      2.10865132    -0.50761539    -0.03207455
      12
Molecule       4515 -1218.73320297   NC1=C(O)N=C(O)O1
N      0.05175509     1.43449263     0.11649585
C     -0.05689084     0.06625384     0.01423770
C     -1.08963651    -0.79797167    -0.13529780
O     -2.39858796    -0.50541639    -0.23068999
N     -0.65016618    -2.11382610    -0.18580935
C      0.63701287    -1.99216039    -0.06428608
O      1.54179931    -2.96915857    -0.05085925
O      1.11229502    -0.76534451     0.06072729
H      0.55766479     1.87640985    -0.64273079
H      0.41313361     1.76480181     1.00416563
H     -2.86146042    -1.34575936    -0.32834919
H      1.05680945    -3.79858611    -0.14974328
      14
Molecule       4516 -1387.21886789   NC1=C(O)NC(O)=C1
N      0.04643509     1.45095226    -0.14214714
C      0.04297760     0.04138868    -0.06363076
C     -1.06017465    -0.76483002    -0.01459647
O     -2.38747567    -0.45417832     0.09733538
N     -0.63385145    -2.09528187    -0.07448494
C      0.72836092    -2.10693879    -0.11253688
O      1.34700237    -3.31721098    -0.12539642
C      1.19655069    -0.81637006    -0.12893349
H      0.77039701     1.85375438     0.44237703
H     -0.84568632     1.82210126     0.16623372
H     -2.76666992    -0.34347584    -0.78365335
H     -1.21081387    -2.89497235     0.12007913
H      2.29683218    -3.16623976    -0.12307239
H      2.22698497    -0.50573713    -0.20997120
      13
Molecule       4517 -1284.05191862   NC1=C(O)NC(O)=N1
N      0.08824130     1.40348649    -0.16613506
C     -0.00070532     0.00787736    -0.08171278
C     -1.11607890    -0.77431558    -0.02147388
O     -2.44364051    -0.48928139     0.09958121
N     -0.64419435    -2.10212056    -0.03878090
C      0.70093391    -2.01196034    -0.09738153
O      1.45445799    -3.12680657    -0.10796593
N      1.13903612    -0.78044585    -0.13512814
H      0.99592514     1.71739739     0.15489974
H     -0.63945194     1.86219348     0.36853182
H     -2.81439731    -0.30993776    -0.77359777
H     -1.19453724    -2.93618713     0.06997619
H      2.37123943    -2.82680883    -0.14920417
      12
Molecule       4518 -1213.94718825   NC1=C(O)OC(O)=N1
N      0.06783414     1.40638048    -0.15575951
C     -0.00254864     0.01941555    -0.06461155
C     -1.08232692    -0.79459631    -0.03324407
O     -2.40946077    -0.60254171     0.08085189
O     -0.60196214    -2.11921802    -0.00152026
C      0.73071296    -1.95933006    -0.02687557
O      1.48169374    -3.06143622    -0.01645573
N      1.16540376    -0.74631132    -0.06339308
H      0.93784568     1.75249860     0.22785475
H     -0.72263870     1.87012703     0.27235069
H     -2.83280318    -0.68066330    -0.78448656
H      0.89619163    -3.82611079     0.03879961
      15
Molecule       4519 -1454.71253136   NC1=CC(N)=C(N)O1
N      0.15019619     1.34634564     0.10215119
C     -0.04877919    -0.02770686     0.03981923
C     -1.16847293    -0.80457528     0.09522639
C     -0.69505119    -2.16472874     0.07558082
N     -1.48346651    -3.31644652     0.19450469
C      0.66184321    -2.12038417    -0.00083107
N      1.60749863    -3.13918784    -0.04303458
O      1.07114292    -0.77264524    -0.00922745
H      0.97952831     1.63847735    -0.39941114
H     -0.65651088     1.87127511    -0.20638997
H     -2.19062663    -0.46731694     0.16170092
H     -2.30951701    -3.28746633    -0.39049761
H     -0.94101062    -4.14490297    -0.02193450
H      2.20308744    -3.10654379    -0.86483997
H      2.20399742    -3.17944547     0.77846792
      15
Molecule       4520 -1452.75972189   NC1=CC(N)=C(O)N1
N      0.17979401     1.39461960     0.12454302
C      0.00852126    -0.00071101    -0.00112382
C     -1.11186186    -0.79762813    -0.06680039
C     -0.67317670    -2.16292960    -0.06493482
N     -1.48158036    -3.31180859    -0.21072616
C      0.69542061    -2.14075808    -0.01306599
O      1.59787205    -3.16860857     0.03632517
N      1.11365158    -0.81417379     0.00256547
H      0.48108982     1.82514569    -0.74577196
H     -0.69225321     1.83266881     0.39513632
H     -2.13207936    -0.45284649    -0.14774391
H     -2.34159644    -3.22915658     0.31922879
H     -0.98906130    -4.13491313     0.11889910
H      1.78992151    -3.46889533    -0.86075862
H      2.02979234    -0.51483949     0.28991139
      14
Molecule       4521 -1386.12700142   NC1=CC(N)=C(O)O1
N      0.14518055     1.35896820    -0.13630639
C     -0.04976991    -0.01528308    -0.04864778
C     -1.15896949    -0.80522690    -0.04098275
C     -0.67488854    -2.16625295    -0.06164716
N     -1.46111523    -3.33020661    -0.13490729
C      0.67760787    -2.08512883    -0.06799154
O      1.64253417    -3.02867053     0.01398597
O      1.08150570    -0.75822843    -0.06491739
H      0.93561115     1.67256802     0.41467367
H     -0.68496238     1.87709938     0.11747520
H     -2.18744299    -0.48057226    -0.04005839
H     -2.23917929    -3.30206003     0.51413492
H     -0.90526882    -4.15358015     0.06661793
H      2.08210123    -3.12311185    -0.84116195
      15
Molecule       4522 -1453.82837052   NC1=CC(O)=C(N)N1
N      0.14467920     1.40425021    -0.10785506
C      0.01326732    -0.00019535    -0.04321037
C     -1.09070072    -0.83280651    -0.00613516
C     -0.59689816    -2.16957754    -0.01854708
O     -1.31030782    -3.33947949     0.00855397
C      0.77828792    -2.12966900    -0.04952741
N      1.78136362    -3.12330529    -0.05639625
N      1.12758275    -0.78468529    -0.06758359
H      0.36645227     1.81197524     0.79660729
H     -0.71904287     1.82640722    -0.42642092
H     -2.12293895    -0.51776317     0.04674365
H     -2.24388112    -3.12087773     0.07016150
H      1.75414508    -3.67824161    -0.90684947
H      1.66384448    -3.77138616     0.71622929
H      2.07040450    -0.45193622    -0.17415734
      14
Molecule       4523 -1385.63754403   NC1=CC(O)=C(N)O1
N      0.07401523     1.35918138    -0.22479738
C     -0.05356055    -0.01695448    -0.09026615
C     -1.13755363    -0.84773433    -0.04567758
C     -0.58195670    -2.17180939    -0.00542347
O     -1.25232116    -3.35842219     0.05017157
C      0.77374195    -2.06994911    -0.02133715
N      1.84129656    -2.96075394     0.02173070
O      1.09676991    -0.70662375    -0.07276657
H      0.93978527     1.70296664     0.17127468
H     -0.71708030     1.86681265     0.14629303
H     -2.17862261    -0.56395245    -0.04940528
H     -2.19567463    -3.17687455     0.02721385
H      1.91252617    -3.54705058    -0.80226376
H      1.83186130    -3.55620317     0.84148180
      14
Molecule       4524 -1387.19439502   NC1=CC(O)=C(O)N1
N      0.17455919     1.42196331     0.04843619
C     -0.01612058     0.02028592     0.01063861
C     -1.12131935    -0.80115747    -0.01630666
C     -0.64596221    -2.14827068    -0.04942961
O     -1.34940043    -3.33803380    -0.02060281
C      0.72655103    -2.10128318    -0.03611287
O      1.65650639    -3.08946017    -0.04093714
N      1.10681398    -0.79212999     0.00573691
H     -0.20663521     1.87912100    -0.77347256
H     -0.27044438     1.84083373     0.85825492
H     -2.15241181    -0.48143051    -0.00934789
H     -1.91579378    -3.38080854    -0.79809376
H      1.16490579    -3.91967550    -0.03385048
H      2.05188185    -0.45027224     0.03656880
      13
Molecule       4525 -1317.93178236   NC1=CC(O)=C(O)O1
N      0.10239879     1.35514057    -0.13977860
C     -0.05505021    -0.02326699    -0.06027083
C     -1.14335790    -0.84351021    -0.07979587
C     -0.61176901    -2.18445743    -0.08285787
O     -1.30212537    -3.35926556    -0.11090382
C      0.73943973    -2.07976940    -0.06043568
O      1.74018359    -2.97397126     0.04832650
O      1.09210583    -0.73488157    -0.04559577
H      0.91157143     1.67907879     0.37633499
H     -0.72567364     1.85549207     0.15321074
H     -2.18120571    -0.54905095    -0.09657957
H     -2.23942330    -3.16164466    -0.03459415
H      2.12947945    -3.14108129    -0.81953695
      14
Molecule       4526 -1350.94944809   NC1=NC(N)=C(N)O1
N      0.07402125     1.29766824     0.12002414
C     -0.03243821    -0.06891500     0.01757742
N     -1.13300769    -0.76249482    -0.00169080
C     -0.68632896    -2.07917604    -0.01889925
N     -1.59499145    -3.12461491    -0.11113537
C      0.66881458    -2.12747459    -0.00862204
N      1.57869912    -3.17033226    -0.02646390
O      1.10618555    -0.76876391     0.00292980
H      0.90675480     1.68486315    -0.29926807
H     -0.77231007     1.77488369    -0.15385829
H     -2.45739029    -2.92501213     0.37778593
H     -1.19766801    -4.00905482     0.17598498
H      2.12141043    -3.24076688    -0.88178960
H      2.21429883    -3.17866363     0.76461755
      13
Molecule       4527 -1281.62094694   NC1=NC(N)=C(O)O1
N      0.05767107     1.31243640    -0.12883481
C     -0.03861233    -0.05737720    -0.05907944
N     -1.12348218    -0.77156692    -0.06646582
C     -0.65768592    -2.08574882    -0.07977195
N     -1.55189189    -3.15322047    -0.15165543
C      0.69385850    -2.08690775    -0.07260067
O      1.63529052    -3.04486022     0.03642050
O      1.11427039    -0.74655946    -0.05456685
H      0.86232454     1.69892053     0.34379919
H     -0.80690682     1.77110224     0.11926892
H     -2.43724449    -2.91251499     0.27573746
H     -1.17978297    -3.99988090     0.25895559
H      2.03606885    -3.21384790    -0.82657394
      14
Molecule       4528 -1351.47781107   NC1=NC(O)=C(N)N1
N     -0.01773647     1.34594022    -0.16905090
C     -0.01416338    -0.04494035    -0.07085529
N     -1.09062953    -0.81014857    -0.06950703
C     -0.60998914    -2.09476917    -0.05977742
O     -1.44969132    -3.15915785    -0.05316372
C      0.75606049    -2.13642530    -0.03939130
N      1.73731984    -3.14359134     0.00251811
N      1.12303322    -0.77495997    -0.04602236
H      0.55547730     1.80185922     0.53142276
H     -0.96936747     1.68532366    -0.10316541
H     -2.34173321    -2.79296077    -0.05818383
H      1.72014079    -3.73043411    -0.82528252
H      1.62537933    -3.75283501     0.80616984
H      2.06901507    -0.44268907    -0.12506578
      13
Molecule       4529 -1284.62608979   NC1=NC(O)=C(N)O1
N      0.03185956     1.27180912     0.22679957
C     -0.03896421    -0.08851773     0.06326826
N     -1.12036283    -0.79990072    -0.08902073
C     -0.64393758    -2.09960678    -0.12200182
O     -1.49141459    -3.13497303    -0.26986310
C      0.70365957    -2.14457590     0.00240928
N      1.64205457    -3.15425410     0.02395107
O      1.10351292    -0.77401292     0.12704867
H      0.89928385     1.68998678    -0.07514510
H     -0.79040345     1.75526159    -0.10235782
H     -2.37557145    -2.75283948    -0.32007071
H      2.15470652    -3.23304459     0.89518199
H      2.29518078    -3.14045919    -0.75154508
      13
Molecule       4530 -1282.71281341   NC1=NC(O)=C(O)N1
N     -0.00754562     1.34145328     0.22269098
C     -0.02806992    -0.04594579     0.05430525
N     -1.09391970    -0.81269161     0.00744499
C     -0.61417953    -2.10227430    -0.04985210
O     -1.43359153    -3.18963769    -0.11511657
C      0.74578081    -2.11470262    -0.06090134
O      1.70307043    -3.07967654    -0.13294002
N      1.12340363    -0.77814362     0.00382431
H      0.44359007     1.82731202    -0.54616725
H     -0.96035126     1.67583199     0.30455515
H     -2.33254602    -2.84664128    -0.16619724
H      1.25892809    -3.91076872    -0.33157995
H      2.05935711    -0.44377209     0.15745031
      13
Molecule       4531 -1320.96328061   OC1=CC(O)=C(O)N1
O      0.08204933     1.35310719     0.21335985
C      0.06814828     0.01115472    -0.01035092
C      0.03753004    -0.76183198    -1.14049728
C      0.05132859    -2.13043110    -0.68460431
O     -0.03572708    -3.29185208    -1.42663755
C      0.08630839    -2.11618412     0.67972284
O      0.09571346    -3.11051123     1.60546556
N      0.09084154    -0.80195828     1.09565709
H      0.01889964     1.79816015    -0.63666859
H     -0.00072882    -0.41821783    -2.16223295
H      0.73959514    -3.35338180    -1.99502362
H      0.03150665    -3.93683632     1.11210645
H      0.10377845    -0.48795749     2.04997183
      12
Molecule       4532 -1218.74198811   OC1=NC(O)=C(O)N1
O      0.07406593     1.28265617     0.10801470
C      0.09298056    -0.05902527     0.01681489
N      0.16574293    -0.76632756    -1.08278897
C      0.12242609    -2.07965450    -0.65873201
O      0.19152407    -3.11181503    -1.53446562
C      0.03881081    -2.15661919     0.69863879
O     -0.07443793    -3.17311084     1.59470464
N      0.02850774    -0.81707930     1.13099625
H      0.11258700     1.61582795    -0.79710076
H      0.23954299    -2.71696649    -2.41249427
H      0.74258829    -3.68469021     1.60051489
H     -0.08254939    -0.50017617     2.07874564
      19
Molecule       4533 -1879.51385154   CN1C=C(C)C(C)=C1
C     -0.03137414     1.45947163     0.01003508
N     -0.07046628     0.01465597     0.00243730
C     -0.02916271    -0.78035631    -1.11695174
C      0.03766787    -2.09872872    -0.72570673
C      0.07562941    -3.29860340    -1.62288338
C      0.04501416    -2.10646225     0.70657582
C      0.09212277    -3.31595174     1.59030807
C     -0.01776443    -0.79239642     1.11269566
H      0.99572915     1.84535921     0.00638976
H     -0.55028544     1.84695968    -0.87053173
H     -0.54038103     1.83733318     0.90050491
H     -0.05230586    -0.34202794    -2.10329621
H      0.97697799    -3.90278964    -1.46016558
H     -0.78182327    -3.96291047    -1.45656810
H      0.06328875    -3.00513051    -2.67683031
H      0.99179271    -3.91821943     1.41193612
H      0.09047186    -3.03388054     2.64743446
H     -0.76695296    -3.97854371     1.42553825
H     -0.03080031    -0.36474227     2.10389947
      18
Molecule       4534 -1756.79621725   CN1C=C(C)C(N)=C1
C     -0.05089638     1.44856231     0.02620453
N      0.05263186     0.00900818     0.00351113
C     -0.02880881    -0.78192952    -1.10971214
C     -0.02166292    -2.10663178    -0.72682086
C     -0.08220393    -3.31203551    -1.61324846
C      0.06505826    -2.11347306     0.69991906
N      0.03446119    -3.27696151     1.49764824
C      0.10734669    -0.80165148     1.12133650
H      0.64452975     1.86653604     0.76082668
H      0.21240801     1.84583280    -0.95680787
H     -1.06430625     1.78682575     0.27790323
H     -0.08721916    -0.34286364    -2.09413687
H      0.82781272    -3.92497277    -1.54888546
H     -0.92293716    -3.96612255    -1.35110398
H     -0.20032248    -3.02416057    -2.66200108
H      0.58884544    -4.02504919     1.09762313
H      0.36575841    -3.10484586     2.43875203
H      0.16667353    -0.37712868     2.11112963
      17
Molecule       4535 -1691.07401301   CN1C=C(C)C(O)=C1
C     -0.05369993     1.46334705     0.00818402
N     -0.06105743     0.01885853     0.01293192
C     -0.06553717    -0.78230916    -1.09537826
C      0.04593276    -2.10114306    -0.70274650
C      0.05779183    -3.32184759    -1.57122518
C      0.12878417    -2.07696905     0.72045209
O      0.23789672    -3.15258467     1.55768131
C      0.06590518    -0.76884822     1.14000030
H      0.95402466     1.87003278     0.15927933
H     -0.43279359     1.82241767    -0.95119480
H     -0.70423332     1.84783168     0.79960128
H     -0.14734321    -0.35564151    -2.08337490
H      0.98140420    -3.90559109    -1.45702518
H     -0.77990562    -3.99825475    -1.35272417
H     -0.01888948    -3.05055232    -2.62781568
H      0.25711452    -3.95001722     1.02070030
H      0.09648334    -0.34252813     2.12852146
      17
Molecule       4536 -1634.27499343   CN1C=C(N)C(N)=C1
C      0.09329052     1.43073290    -0.00863614
N     -0.03778885    -0.00524754     0.01797104
C     -0.14492934    -0.81089690    -1.09504133
C     -0.03603546    -2.12368741    -0.69117887
N     -0.18134878    -3.31493273    -1.43916439
C      0.15675938    -2.11664126     0.72201341
N      0.34351956    -3.29718938     1.47639447
C      0.16260401    -0.79950030     1.12678072
H      1.13187730     1.75668399    -0.15713018
H     -0.51606227     1.84068816    -0.81894555
H     -0.26846322     1.85129806     0.93397606
H     -0.29583670    -0.38518602    -2.07463094
H     -0.19250006    -3.13686539    -2.43615347
H      0.58015763    -3.95743295    -1.24198700
H      0.30697982    -3.12028110     2.47290648
H     -0.37067994    -3.98334661     1.25049993
H      0.29032511    -0.36276353     2.10479339
      16
Molecule       4537 -1569.51287868   CN1C=C(N)C(O)=C1
C     -0.06977640     1.45282943    -0.01150577
N     -0.07630378     0.00811850     0.00776365
C     -0.07762313    -0.79936224    -1.09601724
C      0.04875989    -2.10870739    -0.67067020
N      0.07647189    -3.35260598    -1.37248074
C      0.13580648    -2.07431036     0.74892125
O      0.25367802    -3.17868318     1.52828808
C      0.06234948    -0.76170252     1.15080671
H      0.94145448     1.86154050     0.10783892
H     -0.47706683     1.80421204    -0.96222614
H     -0.69759906     1.84215508     0.79557514
H     -0.16564416    -0.38139623    -2.08694789
H      0.85841298    -3.41185374    -2.01654694
H     -0.76891949    -3.50735515    -1.91199242
H      0.26080212    -3.91913768     0.90229564
H      0.09051459    -0.31270940     2.12912330
      15
Molecule       4538 -1502.16354239   CN1C=C(O)C(O)=C1
C     -0.09194978     1.44497893    -0.02151330
N     -0.11312249     0.00169879     0.00664273
C     -0.03807869    -0.80869581    -1.10561727
C      0.12725665    -2.10289018    -0.66470251
O      0.22265390    -3.28739175    -1.34948822
C      0.16828522    -2.07683341     0.75365898
O      0.29636003    -3.16130738     1.57140708
C      0.02812497    -0.76512788     1.14348047
H      0.92873027     1.84848754    -0.05270923
H     -0.63382615     1.80292835    -0.90119880
H     -0.59189601     1.83571517     0.86882251
H     -0.10893039    -0.40074850    -2.10113773
H      0.07310504    -3.12910913    -2.28547884
H      0.33663580    -3.93947404     1.00444347
H      0.01090560    -0.32470158     2.12615146
      19
Molecule       4539 -1880.29698336   CN1C=C(C)C=C1C
C     -0.03291220     1.43654791     0.03869367
N     -0.00110609    -0.00883704     0.02636271
C     -0.02896869    -0.79565749    -1.10473783
C      0.00751349    -2.11836167    -0.73023098
C     -0.00384980    -3.30689716    -1.64388566
C      0.05904520    -2.12647968     0.69501434
C      0.05254593    -0.82192622     1.13867715
C      0.09242907    -0.27078735     2.52569851
H      0.85049698     1.85238009     0.53593050
H     -0.04854262     1.79948533    -0.99041849
H     -0.92489727     1.81569836     0.55051483
H     -0.07229432    -0.34395790    -2.08417506
H      0.89366180    -3.92518204    -1.52116480
H     -0.86590934    -3.95832495    -1.45590642
H     -0.04855043    -2.99813620    -2.69276330
H      0.09801348    -2.99928497     1.33137140
H      0.97073545     0.36398469     2.70203447
H     -0.79248568     0.33344385     2.76493869
H      0.13240790    -1.09252029     3.24428540
      18
Molecule       4540 -1758.79859997   CN1C=C(C)C=C1N
C     -0.09264486     1.44842958     0.02076397
N     -0.03002537     0.00406331     0.00901982
C     -0.01225936    -0.79546093    -1.11526390
C      0.03513997    -2.11298155    -0.72525094
C      0.05362803    -3.30914668    -1.62830513
C      0.06995143    -2.11340934     0.70205833
C      0.03238994    -0.80165109     1.12366330
N     -0.02708666    -0.21996138     2.40955636
H      0.89898619     1.90729192    -0.08383053
H     -0.72216969     1.79659834    -0.80225991
H     -0.52917506     1.77210311     0.96763369
H     -0.03259866    -0.35518696    -2.10021750
H      0.95254007    -3.92001697    -1.48034278
H     -0.80780022    -3.96546054    -1.45428882
H      0.03037777    -3.00848857    -2.68021174
H      0.11995912    -2.97878550     1.34713893
H     -0.33722856    -0.90376744     3.08896011
H      0.87437340     0.13179315     2.72094962
      17
Molecule       4541 -1693.54891036   CN1C=C(C)C=C1O
C     -0.04560572     1.45912552     0.02258005
N      0.04085819     0.01520813     0.00519715
C      0.04211073    -0.79507534    -1.12194202
C      0.05797044    -2.10705622    -0.72318466
C      0.08250618    -3.30999450    -1.61604877
C      0.05564915    -2.10932323     0.71073990
C      0.04119455    -0.79322437     1.10550792
O      0.02550910    -0.19254542     2.32650599
H      0.46410442     1.86207318    -0.85582275
H     -1.08533371     1.80839119     0.01622963
H      0.44192852     1.84351295     0.92004468
H      0.03802172    -0.35596368    -2.10691425
H      0.97779212    -3.92237720    -1.45266455
H     -0.78314825    -3.96180112    -1.44608814
H      0.07208667    -3.01698782    -2.67019868
H      0.07270077    -2.97143281     1.36083659
H      0.09986151    -0.87861930     2.99597282
      18
Molecule       4542 -1771.24085772   CN1C=C(C)N=C1C
C     -0.02009254     1.46686520     0.01479790
N     -0.03013991     0.01905283     0.00003363
C     -0.03383233    -0.77852552    -1.13000890
C      0.02492526    -2.07209318    -0.68520817
C      0.03549667    -3.33549467    -1.48291214
N      0.07008154    -2.08631280     0.69327169
C      0.04036012    -0.82603007     1.07552000
C      0.07498286    -0.35916083     2.49330018
H      0.99663013     1.86842325    -0.07049796
H     -0.61529649     1.84806331    -0.81849052
H     -0.45981897     1.83295265     0.94453896
H     -0.08277255    -0.35088302    -2.11857057
H      0.93850891    -3.92213141    -1.28096333
H     -0.82096801    -3.97026252    -1.23003771
H     -0.00140427    -3.12526779    -2.55555390
H      0.94764086     0.27034518     2.70381734
H     -0.81825345     0.21694604     2.76370941
H      0.12200878    -1.23774597     3.13765287
      16
Molecule       4543 -1589.42187160   CN1C=C(C)N=C1O
C     -0.06910310     1.48633388     0.01540509
N      0.00559753     0.04114192    -0.01973577
C     -0.03897466    -0.78414268    -1.14461126
C      0.05841670    -2.06495668    -0.68237345
C      0.06345148    -3.34034727    -1.45761965
N      0.16218098    -2.06339226     0.70428531
C      0.12500294    -0.80089486     1.03635246
O      0.19363870    -0.30164175     2.28560044
H      0.74708359     1.93249862    -0.56195781
H     -1.02209969     1.83905190    -0.39247319
H      0.01278960     1.81503439     1.05150670
H     -0.13269210    -0.37286352    -2.13605452
H      0.98876152    -3.90258097    -1.28881768
H     -0.76511465    -3.99056142    -1.15512183
H     -0.02798213    -3.14749084    -2.53005662
H      0.27616152    -1.06526199     2.87000844
      18
Molecule       4544 -1757.29571479   CN1C=C(N)C=C1C
C      0.06349054     1.42640000     0.01827952
N     -0.03847951    -0.01440363     0.02130972
C     -0.02684415    -0.80111436    -1.12077523
C     -0.02122111    -2.12194094    -0.73259698
N     -0.11019965    -3.25971919    -1.56244365
C     -0.01271888    -2.13404573     0.69144645
C     -0.01605111    -0.82477097     1.12928413
C      0.00195586    -0.28609939     2.52226209
H      1.10085196     1.77182090     0.12108658
H     -0.33559198     1.81365247    -0.92213048
H     -0.52255784     1.85356486     0.83627352
H     -0.03970171    -0.35001352    -2.10026740
H      0.21491277    -3.07252172    -2.50293202
H      0.42300195    -4.03672501    -1.19147847
H     -0.02878361    -3.00811077     1.32625922
H      0.89021871     0.32481186     2.72905450
H     -0.87516942     0.33523925     2.74500984
H      0.00225835    -1.11588425     3.23275868
      17
Molecule       4545 -1635.95609129   CN1C=C(N)C=C1N
C     -0.03459017     1.44477757    -0.00076310
N     -0.01397205     0.00070561     0.00048815
C      0.00802343    -0.80270774    -1.13029494
C      0.00216341    -2.11800621    -0.72240734
N     -0.07526172    -3.26651322    -1.53830654
C      0.00599190    -2.11768886     0.70248393
C      0.00201835    -0.79889821     1.11384006
N     -0.05525405    -0.21600770     2.39971026
H      0.95756954     1.87318528    -0.19448144
H     -0.72205036     1.80708792    -0.77090643
H     -0.38049786     1.78657867     0.97624672
H      0.01957576    -0.36662473    -2.11620584
H      0.21881516    -3.07745293    -2.48867345
H      0.49033376    -4.02497004    -1.17654428
H      0.00623437    -2.98264695     1.34927978
H     -0.45074489    -0.86953553     3.06453427
H      0.86101588     0.05455674     2.74668310
      16
Molecule       4546 -1570.70263663   CN1C=C(N)C=C1O
C     -0.03503906     1.44648307     0.00476035
N      0.06108838     0.00490599     0.00240965
C      0.07556262    -0.80797454    -1.13407511
C      0.10055731    -2.11678679    -0.71894973
N      0.22046285    -3.26981119    -1.52155748
C      0.08126119    -2.11970862     0.71247096
C      0.05183846    -0.79877583     1.09919388
O      0.01169429    -0.20822375     2.32417700
H      0.68933094     1.87217585    -0.69653652
H     -1.03799822     1.78826438    -0.27983844
H      0.18726557     1.81653967     1.00591872
H      0.08515002    -0.37133011    -2.11901347
H     -0.04427024    -3.09143627    -2.48254523
H     -0.34670265    -4.03310254    -1.17229962
H      0.11346622    -2.98087669     1.36244228
H      0.11213144    -0.89564879     2.98866408
      15
Molecule       4547 -1468.81455166   CN1C=C(N)N=C1O
C     -0.03252990     1.47722022     0.00904101
N      0.02641168     0.03339232    -0.02404369
C      0.04267930    -0.78673545    -1.16673926
C      0.10492081    -2.06740035    -0.68774818
N      0.21252009    -3.27636490    -1.38030982
N      0.12437417    -2.07525898     0.69447206
C      0.07823837    -0.80835475     1.02789192
O      0.07342036    -0.32431172     2.28502283
H      0.83166858     1.91493859    -0.50217386
H     -0.94593105     1.84219913    -0.47310646
H     -0.02890898     1.80420579     1.04899825
H      0.02074412    -0.36991848    -2.15846812
H     -0.27259426    -3.27495728    -2.26736734
H     -0.10705717    -4.04689380    -0.80753543
H      0.12441416    -1.09402079     2.86468667
      17
Molecule       4548 -1691.65571429   CN1C=C(O)C=C1C
C     -0.00317610     1.44345608     0.03990423
N     -0.02257371    -0.00190922     0.01524664
C      0.02246179    -0.76292885    -1.14148655
C      0.08540906    -2.08241812    -0.76472919
O      0.12534029    -3.13019907    -1.64241914
C      0.08835982    -2.12959797     0.65515935
C      0.02509546    -0.82590711     1.11152764
C      0.01008365    -0.30618340     2.51155951
H      1.00409707     1.84068080     0.21919130
H     -0.35648268     1.82215840    -0.92135263
H     -0.66724039     1.82427441     0.82067562
H     -0.00029921    -0.30732928    -2.11690632
H      0.16856895    -3.94453030    -1.13391734
H      0.11808241    -3.01336650     1.27652128
H      0.86673073     0.34442158     2.72958930
H     -0.89705375     0.26907878     2.73773835
H      0.04816987    -1.14375021     3.21176536
      16
Molecule       4549 -1570.25271234   CN1C=C(O)C=C1N
C     -0.06250139     1.46241180     0.01480552
N     -0.01147183     0.01782850    -0.00527636
C     -0.06785168    -0.76560236    -1.14732725
C      0.03090273    -2.07756014    -0.75248428
O      0.02484693    -3.13909596    -1.61445824
C      0.12794396    -2.10737141     0.66568661
C      0.09465052    -0.79230150     1.09498673
N      0.21122752    -0.22154367     2.38173260
H      0.33137719     1.80853436     0.97164073
H      0.55135627     1.86715368    -0.79490209
H     -1.08615045     1.83916308    -0.10488586
H     -0.17286253    -0.32885668    -2.12562524
H      0.09603776    -3.94561524    -1.09689235
H      0.20247070    -2.97967963     1.29874906
H      0.70652810    -0.84811061     3.00414193
H     -0.69132608    -0.02134069     2.80393598
      15
Molecule       4550 -1504.76268661   CN1C=C(O)C=C1O
C     -0.05533957     1.46104316     0.02670248
N     -0.01385558     0.01574596    -0.00069541
C     -0.01194355    -0.77136827    -1.15429573
C      0.09577669    -2.07724881    -0.75580139
O      0.11570513    -3.14242961    -1.61116317
C      0.17278065    -2.11410378     0.67075875
C      0.10425519    -0.79915740     1.08025342
O      0.13937240    -0.22656382     2.31326120
H      0.89568996     1.89836825    -0.29995077
H     -0.85097501     1.82563261    -0.62992078
H     -0.26035819     1.79202444     1.04487803
H     -0.09368848    -0.33049495    -2.13221180
H      0.21477227    -3.94473211    -1.09180933
H      0.25839973    -2.98415306     1.30444036
H      0.14114930    -0.92875918     2.96975308
      16
Molecule       4551 -1587.34544277   CN1C=C(O)N=C1C
C      0.01006712     1.47140936     0.01265385
N      0.04131086     0.02472931    -0.01045334
C      0.10828355    -0.75030397    -1.16453611
C      0.11483986    -2.04114487    -0.71068128
O      0.17097541    -3.17007764    -1.45303445
N      0.05570412    -2.09068806     0.65053539
C      0.01194730    -0.82808971     1.05091868
C     -0.06003903    -0.39706973     2.47869780
H      0.91114556     1.88808515    -0.44960409
H     -0.86486981     1.85109386    -0.52548862
H     -0.04125253     1.81926099     1.04463891
H      0.14277626    -0.31759443    -2.14860981
H      0.15818654    -3.90059058    -0.82280267
H      0.79982943     0.21538333     2.77430597
H     -0.96712587     0.17887661     2.69626026
H     -0.06901922    -1.29267198     3.10099229
      15
Molecule       4552 -1468.36023480   CN1C=C(O)N=C1N
C     -0.09619303     1.46122853     0.03876736
N      0.00499485     0.02047116    -0.01848687
C      0.06352813    -0.76518972    -1.17732071
C      0.08029427    -2.05024974    -0.71631226
O      0.12256955    -3.18517374    -1.45152267
N      0.05939973    -2.09987832     0.65224413
C      0.01650256    -0.83564839     1.03390696
N     -0.09625331    -0.39070465     2.35391731
H      0.88101127     1.94833212    -0.06639608
H     -0.74833630     1.81762292    -0.76299610
H     -0.53471483     1.74577494     0.99770593
H      0.09413142    -0.33514103    -2.16204803
H      0.13491501    -3.91096908    -0.81636114
H     -0.15114721    -1.19466278     2.96734243
H      0.67695361     0.19592477     2.64876866
      14
Molecule       4553 -1404.82929363   CN1C=C(O)N=C1O
C     -0.07485908     1.48239523     0.02356691
N      0.01035342     0.03911182    -0.02686913
C      0.02284021    -0.76396604    -1.18157956
C      0.11490893    -2.04025492    -0.70929341
O      0.16125379    -3.18165353    -1.43149594
N      0.16016794    -2.07462532     0.66516725
C      0.09468771    -0.81052950     1.01652532
O      0.10579532    -0.33880654     2.27721568
H      0.77482582     1.94010448    -0.49367566
H     -1.00098259     1.83315238    -0.44355304
H     -0.06437933     1.79742308     1.06704944
H     -0.03349232    -0.34706711    -2.17053382
H      0.22490305    -3.90110852    -0.79250594
H      0.17020230    -1.11062153     2.85249221
      16
Molecule       4554 -1600.73461231   CN1C=C(C)NC1=O
C     -0.00803487     1.46109669     0.02278108
N     -0.03398269     0.01813603    -0.00109594
C     -1.15901052    -0.80765800     0.02054589
C     -0.74648090    -2.09317812    -0.01473001
C     -1.51316966    -3.36807900    -0.01251767
N      0.64880747    -2.05362737    -0.05902416
C      1.12453938    -0.74916122    -0.05089806
O      2.27981030    -0.36326590    -0.08022175
H      1.04106156     1.76117299    -0.00299944
H     -0.52435632     1.88427471    -0.84612803
H     -0.47197416     1.85364434     0.93452812
H     -2.15724759    -0.40529649     0.05860166
H     -1.31930500    -3.96300750    -0.91382139
H     -1.26063995    -3.99510640     0.85174323
H     -2.58494686    -3.16023628     0.02692894
H      1.27046958    -2.84220721    -0.08892542
      15
Molecule       4556 -1532.45467948   CN1C=C(C)OC1=O
C      0.00424725     1.47159092     0.09248789
N     -0.04129362     0.02870622     0.02553266
C     -1.16814046    -0.79547702     0.09767086
C     -0.74344156    -2.06211928    -0.00729249
C     -1.42639361    -3.37639572    -0.00380685
O      0.63409667    -2.06017737    -0.14506287
C      1.08217733    -0.75285986    -0.12533790
O      2.23556185    -0.42377130    -0.22444326
H      1.05110807     1.76509316     0.00179779
H     -0.56821474     1.92401904    -0.72436827
H     -0.39014780     1.83623668     1.04703055
H     -2.16251890    -0.40011772     0.21676175
H     -1.24505356    -3.92149437    -0.93706610
H     -1.06980203    -4.00792376     0.81777882
H     -2.50382956    -3.23633403     0.11069500
      15
Molecule       4557 -1477.59215411   CN1C=C(N)NC1=O
C     -0.03007660     1.43891119     0.04582565
N     -0.03145817    -0.00306820     0.02284237
C     -1.15761594    -0.84461596     0.01979448
C     -0.71290640    -2.12009960     0.03288612
N     -1.36415997    -3.35619199     0.12747086
N      0.67819096    -2.07066046     0.01247767
C      1.13280075    -0.75210692     0.03370238
O      2.28513123    -0.35740294     0.05786104
H      1.01383821     1.75742864     0.04560799
H     -0.53268539     1.85321834    -0.83581192
H     -0.52302056     1.82561512     0.94542779
H     -2.16018320    -0.45498970    -0.01229407
H     -2.36251085    -3.23609353     0.24476816
H     -1.20454157    -3.94314961    -0.68668183
H      1.29101974    -2.84703293     0.19122349
      14
Molecule       4559 -1410.22650257   CN1C=C(N)OC1=O
C     -0.01349610     1.45277067     0.05276279
N     -0.03690424     0.00972467     0.05576920
C     -1.17974478    -0.82134561     0.04712388
C     -0.72027800    -2.08301105     0.04947343
N     -1.30725365    -3.33292293     0.14517130
O      0.65079224    -2.08263371     0.04488978
C      1.09220401    -0.75833735     0.04113593
O      2.25333960    -0.44179097     0.02384816
H      1.03306676     1.76072656     0.04562366
H     -0.51282543     1.85498037    -0.83606599
H     -0.50193619     1.85834060     0.94587489
H     -2.17996491    -0.42746595     0.04865383
H     -2.29346538    -3.32177387    -0.07716117
H     -0.82337282    -4.02894655    -0.40994135
      14
Molecule       4560 -1409.92090546   CN1C=C(O)NC1=O
C     -0.04160512     1.43328964     0.03098560
N     -0.03163296    -0.01053178     0.01446612
C     -1.14996173    -0.85681925     0.04194965
C     -0.69350946    -2.12301201     0.04372927
O     -1.36412401    -3.29690847     0.13831432
N      0.70063158    -2.07277621    -0.00658218
C      1.14248448    -0.74974736     0.00680317
O      2.28921739    -0.34105317     0.01103628
H      0.99953263     1.75978884     0.01845265
H     -0.55667649     1.83846928    -0.84713964
H     -0.52810958     1.81783332     0.93435989
H     -2.15853210    -0.48348414     0.04473123
H     -1.28301253    -3.78609507    -0.68990967
H      1.32342271    -2.84535842     0.15396583
      13
Molecule       4562 -1344.12340009   CN1C=C(O)OC1=O
C     -0.02277297     1.45379194     0.00994219
N     -0.04213567     0.00902632     0.00054239
C     -1.18886267    -0.82042121     0.00346837
C     -0.72268782    -2.07365140    -0.00703254
O     -1.34287469    -3.25897079    -0.00965685
O      0.64476738    -2.08552917    -0.01634641
C      1.08918971    -0.75340020    -0.01191655
O      2.25026226    -0.44140550    -0.01738093
H      1.02241032     1.76566365     0.00285055
H     -0.52627748     1.85977102    -0.87422303
H     -0.51067846     1.84821208     0.90800292
H     -2.19118351    -0.43515850     0.01258290
H     -0.66783065    -3.94833713    -0.01826345
      18
Molecule       4563 -1888.06115802   CC1=CC=C(C)C=C1
C     -0.01234986     1.54093779     0.01041967
C      0.02197250     0.03218447    -0.00025595
C     -0.11261341    -0.68574678    -1.19102247
C     -0.11207783    -2.07730189    -1.19658265
C      0.02824063    -2.80461780    -0.01218995
C      0.06270956    -4.31337759    -0.02139943
C      0.16286067    -2.08645435     1.17899074
C      0.16235887    -0.69536672     1.18454519
H      0.60114129     1.94946393     0.81910459
H      0.35190175     1.95597342    -0.93401703
H     -1.03267220     1.91698501     0.15740244
H     -0.22221538    -0.14787923    -2.12868461
H     -0.22003408    -2.60774218    -2.13865643
H      1.08929032    -4.68965665    -0.11422725
H     -0.35028728    -4.72874339     0.90279881
H     -0.50796466    -4.72135506    -0.86091143
H      0.27239840    -2.62439305     2.11665479
H      0.27039395    -0.16485485     2.12660470
      17
Molecule       4564 -1769.68965431   CC1=CC=C(N)C=C1
C      0.01329501     1.53363828     0.01026015
C     -0.01139752     0.02457456     0.00227380
C     -0.01721166    -0.69653118    -1.19461410
C     -0.00941551    -2.08595797    -1.21025501
C      0.00147981    -2.81298240    -0.01322085
N     -0.05782413    -4.21117907    -0.02051223
C      0.00429075    -2.09903326     1.19166458
C     -0.00359945    -0.70948401     1.19120562
H      1.03927864     1.92394713     0.00244785
H     -0.49425501     1.94669359    -0.86699668
H     -0.47719314     1.93694846     0.90161325
H     -0.02736135    -0.16030861    -2.13971419
H     -0.02048734    -2.61721643    -2.15796480
H      0.31261255    -4.63947338    -0.85694599
H      0.32207391    -4.64855020     0.80693265
H      0.00400653    -2.64054657     2.13361634
H     -0.00292671    -0.18355962     2.14212490
      16
Molecule       4565 -1704.40921674   CC1=CC=C(O)C=C1
C     -0.05008095     1.52719108     0.02730043
C     -0.00820476     0.01848245     0.00523964
C      0.02028929    -0.68442791    -1.20529742
C      0.07804932    -2.07084775    -1.24306912
C      0.10764906    -2.79652598    -0.05072998
O      0.16195645    -4.15758231    -0.13859257
C      0.07723816    -2.11775672     1.16608926
C      0.01916020    -0.72588044     1.18463301
H      0.92061397     1.96273153    -0.24038962
H     -0.78355143     1.91961851    -0.68506572
H     -0.31385514     1.90337673     1.01976075
H     -0.00485973    -0.13332926    -2.14130145
H      0.09746880    -2.60871673    -2.18414665
H      0.17602510    -4.52738513     0.75008734
H      0.09521770    -2.67500991     2.09949084
H     -0.00631077    -0.21257264     2.14152794
      17
Molecule       4566 -1769.96513097   CC1=CN=C(C)C=C1
C     -0.03968132     1.53079542     0.00256265
C     -0.00903908     0.02461449     0.01992847
C     -0.27387645    -0.72604867    -1.12781305
N     -0.26496384    -2.05738413    -1.18754562
C      0.01762832    -2.74027561    -0.07043761
C      0.01746936    -4.24317933    -0.18004482
C      0.29773980    -2.08777347     1.13326364
C      0.28367641    -0.70016452     1.17580985
H      0.92909026     1.95535951     0.28906201
H     -0.28758633     1.90885760    -0.99302463
H     -0.78338782     1.92530817     0.70407001
H     -0.50849275    -0.21152872    -2.05905381
H      0.25679833    -4.71923013     0.77412731
H     -0.96175359    -4.60175398    -0.51332459
H      0.74725621    -4.57178395    -0.92701447
H      0.52363113    -2.66450888     2.02401600
H      0.49971871    -0.18034587     2.10540466
      16
Molecule       4567 -1649.79016505   CC1=CN=C(C)C=N1
C      0.02219168     1.51374190     0.01072280
C      0.02292391     0.01007103    -0.00788916
C     -0.35202936    -0.72283634    -1.13822407
N     -0.35707804    -2.05331704    -1.17162782
C      0.01903091    -2.69152429    -0.05673604
C      0.01976573    -4.19519664    -0.07533275
C      0.39398647    -1.95861115     1.07360871
N      0.39903282    -0.62814283     1.10701408
H      1.02347744     1.89496875     0.23520855
H     -0.30064023     1.92639463    -0.94833948
H     -0.64548536     1.88722496     0.79367997
H     -0.65889701    -0.21084711    -2.04798552
H      0.34283904    -4.60785797     0.88364757
H     -0.98158385    -4.57640543    -0.29955491
H      0.68725462    -4.56867579    -0.85845112
H      0.70084900    -2.47060732     1.98336999
      16
Molecule       4568 -1652.87688413   CC1=CN=C(C)N=C1
C     -0.01259907     1.52762348     0.00875423
C      0.00509586     0.02328631     0.00681685
C      0.18515966    -0.72767927    -1.15754951
N      0.20578615    -2.05638481    -1.17794438
C      0.04189702    -2.68079331    -0.00105363
C      0.06463692    -4.18396260    -0.01708976
N     -0.13927475    -2.07111892     1.17473095
C     -0.15506516    -0.73655106     1.16141898
H      0.94119228     1.94061741    -0.33780720
H     -0.79311546     1.92064531    -0.65171645
H     -0.19826984     1.91654411     1.01369341
H      0.31827948    -0.22852965    -2.11741489
H      1.01530546    -4.54480520    -0.42244098
H     -0.07429847    -4.57598889     0.99054300
H     -0.72460133    -4.56843763    -0.67105434
H     -0.30387612    -0.24735229     2.12368045
      16
Molecule       4569 -1655.88579203   CC1=CN=C(N)C=C1
C     -0.00062173     1.52319564    -0.00290828
C     -0.00386333     0.01658829     0.01292564
C     -0.09508833    -0.73080660    -1.15749365
N     -0.09930116    -2.06544828    -1.21947562
C     -0.01970215    -2.74446405    -0.07232252
N     -0.08966415    -4.12493277    -0.16674693
C      0.07756285    -2.09961429     1.17425570
C      0.08722053    -0.71828885     1.20272662
H      0.91360766     1.93236661     0.44275705
H     -0.06891890     1.90451958    -1.02572893
H     -0.84474621     1.93686265     0.56125550
H     -0.16499227    -0.21859926    -2.11631089
H      0.09681095    -4.46934966    -1.09729058
H      0.36733164    -4.64978616     0.56257584
H      0.13766683    -2.67993816     2.08915304
H      0.16408324    -0.20020755     2.15503028
      15
Molecule       4570 -1535.39707138   CC1=CN=C(N)C=N1
C     -0.03084753     1.50566881     0.01732318
C     -0.01367490     0.00214140    -0.01400645
C      0.23549989    -0.72276598    -1.17634557
N      0.25653225    -2.05706529    -1.21949819
C      0.01291244    -2.69668322    -0.07474591
N     -0.03194668    -4.07574740    -0.10971899
C     -0.23726059    -1.97379142     1.11001123
N     -0.24701267    -0.65264325     1.13788482
H      0.18228467     1.92595844    -0.96914312
H     -1.00721535     1.87660632     0.34634378
H      0.71242159     1.88917288     0.72404441
H      0.43335155    -0.20868309    -2.11453511
H      0.40185292    -4.47970022    -0.92664943
H      0.16892218    -4.56117290     0.75038167
H     -0.43123068    -2.49577935     2.04576578
      15
Molecule       4571 -1542.24633723   CC1=CN=C(N)N=C1
C     -0.01716358     1.51931272     0.01033516
C      0.00483491     0.01444915     0.00208666
C      0.00866613    -0.73700737    -1.17370003
N      0.05052464    -2.06537390    -1.20738460
C      0.09289007    -2.67869315    -0.01300057
N      0.19904960    -4.04177585    -0.02104383
N      0.06530257    -2.07832692     1.18834208
C      0.02311860    -0.74965532     1.16952346
H      0.99477584     1.94282643     0.00398238
H     -0.53826877     1.91421858    -0.86725277
H     -0.52319280     1.90462726     0.90089974
H     -0.03230759    -0.23732607    -2.14154880
H     -0.03388999    -4.50493960    -0.88335023
H     -0.02325463    -4.51427504     0.83900249
H     -0.00587666    -0.26044889     2.14313723
      15
Molecule       4572 -1593.24905185   CC1=CN=C(O)C=C1
C     -0.05319274     1.51367134    -0.01665097
C      0.00110990     0.00810749     0.01213513
C      0.00295449    -0.74679066    -1.15555173
N      0.04963740    -2.08486982    -1.19466189
C      0.09742984    -2.73173090    -0.03941900
O      0.14443926    -4.08135574    -0.08017174
C      0.10144567    -2.09254374     1.20608829
C      0.05253052    -0.71112458     1.21552437
H      0.82293469     1.95874921     0.46864257
H     -0.08775541     1.88627798    -1.04412703
H     -0.93802552     1.89591917     0.50505832
H     -0.03555553    -0.24936768    -2.12272888
H      0.13262997    -4.31595674    -1.01859120
H      0.14179637    -2.67822766     2.11603644
H      0.05393869    -0.17915007     2.16289134
      14
Molecule       4573 -1471.75694356   CC1=CN=C(O)C=N1
C     -0.04030410     1.49983408    -0.00187500
C      0.01086205    -0.00306375    -0.00999581
C     -0.07749446    -0.74803227    -1.18237448
N     -0.03253556    -2.08565734    -1.19556084
C      0.10222606    -2.68159730    -0.02266091
O      0.15280223    -4.02715929     0.01906895
C      0.19346278    -1.95226624     1.17372189
N      0.14769568    -0.63037143     1.17294624
H      0.87273645     1.91538505     0.43650285
H     -0.15220693     1.90057481    -1.01258826
H     -0.87844209     1.85488279     0.60637314
H     -0.18826440    -0.25823796    -2.14647470
H      0.07426784    -4.33165564    -0.89595036
H      0.30375115    -2.46635397     2.12421645
      14
Molecule       4574 -1476.37980582   CC1=CN=C(O)N=C1
C     -0.05660870     1.51404529     0.03816407
C      0.00403084     0.01044221     0.00402033
C      0.09550917    -0.71548209    -1.18704835
N      0.15117177    -2.04315067    -1.24603797
C      0.11385517    -2.66621062    -0.06978786
O      0.16967592    -4.00555325    -0.11898024
N      0.02772223    -2.10582188     1.13750919
C     -0.02593329    -0.77324806     1.15440715
H      0.83729034     1.96462559    -0.40698639
H     -0.92108443     1.89609533    -0.51575427
H     -0.13426069     1.87857169     1.06620547
H      0.12521756    -0.19633685    -2.14441154
H      0.13323460    -4.30883569     0.79828605
H     -0.09649140    -0.30898117     2.13686677
      16
Molecule       4575 -1651.15374312   CC1=NC=C(N)C=C1
C     -0.02806476     1.51206983    -0.00953187
C     -0.01456867     0.00544758     0.02835159
N     -0.22699704    -0.63126119    -1.13258294
C     -0.22494687    -1.95873148    -1.14655408
C     -0.01431193    -2.76252428    -0.01536476
N     -0.08959464    -4.15405869    -0.09311545
C      0.21035313    -2.09513705     1.19081105
C      0.20913632    -0.70678738     1.20790917
H      0.16501622     1.94098662     0.97729176
H      0.72934439     1.88867594    -0.70493782
H     -0.99638876     1.88175737    -0.36307928
H     -0.40191980    -2.43361193    -2.11189193
H      0.08808607    -4.53188532    -1.01302910
H      0.44169186    -4.64621030     0.61086036
H      0.38060862    -2.65930054     2.10355542
H      0.38401409    -0.17591408     2.13795666
      15
Molecule       4576 -1533.80319733   CC1=NC=C(N)C=N1
C      0.00294269     1.49649238     0.01407866
C      0.00608826    -0.00766214     0.00954361
N      0.10818562    -0.62031152    -1.17838329
C      0.10449616    -1.94709319    -1.18323378
C     -0.00000814    -2.71383427    -0.01583986
N     -0.06813350    -4.10332533    -0.03721128
C     -0.09296641    -1.97049493     1.16423451
N     -0.09103276    -0.64036391     1.18417720
H      0.90527267     1.88451848    -0.46913382
H     -0.85140163     1.88035858    -0.55335311
H     -0.04960797     1.86978456     1.03724207
H      0.18830867    -2.43691332    -2.15376464
H      0.35988990    -4.53876466    -0.84182632
H      0.21320489    -4.55705345     0.82022218
H     -0.17162692    -2.47600251     2.12685360
      15
Molecule       4577 -1535.39581636   CC1=NC=C(N)N=C1
C     -0.03070743     1.50563422     0.00326650
C     -0.01315999     0.00188139     0.01821443
N     -0.26105490    -0.64057110    -1.13763796
C     -0.25121261    -1.96184819    -1.12391093
C      0.01387887    -2.69744599     0.04987984
N     -0.03046130    -4.07673617     0.07043871
N      0.27151324    -2.07022357     1.19825710
C      0.25000464    -0.73542828     1.16953940
H      0.19560323     1.91553400     0.99113297
H      0.70302656     1.89656484    -0.70936633
H     -1.01126465     1.88026380    -0.30883257
H     -0.45740347    -2.47393134    -2.06252933
H      0.16087119    -4.55246869    -0.79718253
H      0.41346699    -4.48923480     0.87762534
H      0.45895407    -0.23158188     2.11084850
      15
Molecule       4578 -1585.02365773   CC1=NC=C(O)C=C1
C     -0.04461015     1.50987681     0.01090094
C      0.01448037     0.00402846     0.02403679
N      0.12377467    -0.60499439    -1.16717673
C      0.17969911    -1.93087744    -1.21033091
C      0.13066866    -2.74110253    -0.07098665
O      0.19675018    -4.09006015    -0.24364458
C      0.01747791    -2.11785944     1.16686659
C     -0.04095117    -0.72863943     1.20981351
H      0.85455397     1.92641494    -0.45463763
H     -0.89875565     1.85654606    -0.57984738
H     -0.13301576     1.91888944     1.02063774
H      0.26813372    -2.40025981    -2.18728148
H      0.15273658    -4.52353028     0.61506846
H     -0.02436866    -2.70499456     2.08096697
H     -0.12932083    -0.21792282     2.16276741
      14
Molecule       4579 -1467.27966350   CC1=NC=C(O)C=N1
C     -0.05579932     1.49133610     0.03192985
C      0.00331938    -0.01121427     0.01088840
N      0.09169975    -0.60464677    -1.18978931
C      0.14428769    -1.93033121    -1.21585260
C      0.11020938    -2.69623987    -0.04889652
O      0.16749581    -4.04945605    -0.14179524
C      0.01778540    -1.98763930     1.14419929
N     -0.03558966    -0.65657385     1.18100726
H      0.83493026     1.91544186    -0.44249114
H     -0.91955226     1.84774946    -0.53836896
H     -0.12580931     1.85218680     1.05828523
H      0.21602639    -2.42049018    -2.18434656
H      0.13426199    -4.43349788     0.74157270
H     -0.01419927    -2.51112487     2.10112518
      14
Molecule       4580 -1471.75694356   CC1=NC=C(O)N=C1
C     -0.04003423     1.49963963     0.02284460
C      0.01110277    -0.00325535     0.01407862
N      0.13288117    -0.61774016    -1.17721030
C      0.17852330    -1.93954700    -1.19284585
C      0.10239350    -2.68176481    -0.00335138
O      0.15232304    -4.02679480    -0.06025218
N     -0.01744373    -2.09853732     1.17753207
C     -0.06245301    -0.76085008     1.17936704
H      0.86741896     1.91995125    -0.42254036
H     -0.88577412     1.86119695    -0.57087344
H     -0.13909925     1.88942942     1.03916473
H      0.27671391    -2.44333100    -2.15015979
H      0.08536459    -4.34116341     0.85234566
H     -0.16095562    -0.28150516     2.15002833
      16
Molecule       4581 -1649.76129961   NC1=CC=C(N)C=C1
N     -0.01674314     1.43492606     0.11677298
C      0.00190625     0.02913193     0.04244441
C     -1.18559031    -0.71037426     0.04486604
C     -1.16675512    -2.09990736     0.03748818
C      0.04034867    -2.80688757     0.02738241
N      0.05981764    -4.21338099     0.08677411
C      1.22783091    -2.06737154     0.02287440
C      1.20899596    -0.67783684     0.03025614
H      0.80212899     1.86884192    -0.28762709
H     -0.85196821     1.84636589    -0.27754928
H     -2.13944716    -0.19012985     0.05375747
H     -2.10615912    -2.64587942     0.04071928
H     -0.76398692    -4.64309703    -0.31205445
H      0.89011010    -4.62062057    -0.32205874
H      2.18169218    -2.58761734     0.01454711
H      2.14840453    -0.13186911     0.02759409
      15
Molecule       4582 -1584.79085172   NC1=CC=C(O)C=C1
N      0.00898082     1.43383404    -0.05768833
C     -0.01210417     0.02802945    -0.04191500
C     -1.22492740    -0.67323068    -0.02255423
C     -1.25427318    -2.06063474    -0.07267417
C     -0.06643580    -2.78741149    -0.14419711
O     -0.15382485    -4.15399967    -0.18983479
C      1.14667713    -2.10223416    -0.16347932
C      1.17256001    -0.71130312    -0.11246318
H      0.85738781     1.83057412     0.32255169
H     -0.79748284     1.85522738     0.38259608
H     -2.15913734    -0.12137102     0.02939464
H     -2.19630944    -2.59700664    -0.05523104
H      0.73482292    -4.51934571    -0.24132117
H      2.08154992    -2.65479967    -0.21606586
H      2.12729753    -0.19377761    -0.13196822
      15
Molecule       4583 -1535.24458658   NC1=CN=C(N)C=C1
N     -0.01544161     1.42493489     0.12018988
C      0.01800991     0.02173232     0.04375155
C     -1.15019476    -0.74239446     0.04245041
N     -1.18018954    -2.07603853     0.03215550
C     -0.02277191    -2.73953057     0.03068960
N     -0.09906858    -4.13129306     0.08868981
C      1.21176921    -2.07157709     0.02702774
C      1.22533021    -0.68838378     0.03135899
H      0.76095298     1.87453263    -0.34633918
H     -0.88695046     1.82221907    -0.20467650
H     -2.11909587    -0.24359464     0.04581526
H     -1.01404937    -4.47057018    -0.17430473
H      0.64502842    -4.62360193    -0.38362803
H      2.14014446    -2.63318478     0.02694539
H      2.17014454    -0.15197825     0.03222209
      14
Molecule       4584 -1418.62132425   NC1=CN=C(N)C=N1
N     -0.00562597     1.39295521     0.12048453
C     -0.00723358     0.00316727     0.04642980
C     -1.19218266    -0.74596475     0.04809521
N     -1.19233782    -2.07429633     0.03124500
C     -0.00660466    -2.69201517     0.03227413
N     -0.00741835    -4.08249859     0.09173022
C      1.17832682    -1.94286688     0.02762710
N      1.17836170    -0.61443198     0.02472721
H      0.87764624     1.79339237    -0.16347088
H     -0.79511149     1.85036668    -0.31129372
H     -2.16255789    -0.25345859     0.05613198
H     -0.89402623    -4.48000488    -0.18587062
H      0.77686449    -4.53530893    -0.35414490
H      2.14869824    -2.43536822     0.01887092
      14
Molecule       4585 -1421.06359110   NC1=CN=C(N)N=C1
N     -0.01727721     1.41979116     0.12884549
C      0.00142156     0.01888511     0.04725670
C     -1.16429763    -0.75180175     0.04139089
N     -1.16291681    -2.08074747     0.03446147
C      0.03850612    -2.67524898     0.03782219
N      0.05791252    -4.05050931     0.10109426
N      1.22293246    -2.04784147     0.01816514
C      1.18777321    -0.71937328     0.02541377
H      0.80120646     1.85877938    -0.27167583
H     -0.85380934     1.83587006    -0.25862749
H     -2.14098403    -0.26761625     0.03699266
H     -0.79243955    -4.50453881    -0.19117615
H      0.91638901    -4.48096410    -0.20286256
H      2.15057928    -0.20843270     0.00784757
      14
Molecule       4586 -1472.95297661   NC1=CN=C(O)C=C1
N     -0.04029632     1.40835403     0.18534272
C      0.01223840     0.01257295     0.04943545
C     -1.14691467    -0.76059498    -0.02601721
N     -1.15033124    -2.09617934    -0.08880809
C      0.01390178    -2.72692378    -0.08356647
O     -0.00011898    -4.08118689    -0.15029928
C      1.24222981    -2.06282625    -0.01679812
C      1.23143673    -0.68141771     0.05206800
H      0.75407268     1.88805129    -0.21551158
H     -0.90031701     1.81634664    -0.15536398
H     -2.12265836    -0.27765259    -0.03352532
H     -0.93318684    -4.33086571    -0.18826273
H      2.16596969    -2.62802976    -0.01963335
H      2.16621546    -0.13144927     0.11193079
      13
Molecule       4587 -1355.45559359   NC1=CN=C(O)C=N1
N     -0.02658984     1.38734884    -0.08295975
C     -0.00984549    -0.00033957    -0.03763629
C     -1.18486212    -0.76418219    -0.07816011
N     -1.15550190    -2.09507637    -0.09071161
C      0.03619081    -2.67725619    -0.07106566
O      0.09947320    -4.02899624    -0.08728429
C      1.21423973    -1.92723949    -0.02967115
N      1.18712143    -0.59933218    -0.00791998
H      0.84483424     1.79968533     0.21857500
H     -0.83532089     1.83099003     0.32576350
H     -2.16314130    -0.28995876    -0.10100881
H     -0.81478033    -4.34151235    -0.11512492
H      2.18260348    -2.41802860    -0.00764581
      13
Molecule       4588 -1355.80950893   NC1=CN=C(O)N=C1
N      0.01720233     1.40745670     0.18615199
C      0.00760460     0.01564493     0.04810964
C     -1.17540663    -0.73277669     0.05340693
N     -1.20306689    -2.06020775    -0.01110134
C     -0.02038660    -2.66202654    -0.08186566
O     -0.04659754    -4.00689377    -0.14396932
N      1.17470764    -2.07196574    -0.10114406
C      1.17824387    -0.74190780    -0.03599239
H      0.83337950     1.85619008    -0.20656899
H     -0.82507593     1.85987935    -0.14196659
H     -2.14046378    -0.23023985     0.11237610
H      0.87612751    -4.28922350    -0.19041265
H      2.15258547    -0.25531715    -0.05090732
      14
Molecule       4589 -1469.45461132   NC1=NC=C(O)C=C1
N     -0.01404119     1.39827142    -0.08290349
C      0.02330007     0.00690108    -0.03811734
N     -1.15671161    -0.61952503    -0.00480468
C     -1.17479128    -1.95205476    -0.02608574
C     -0.02529177    -2.73714920    -0.06946196
O     -0.16776874    -4.09702288    -0.07970630
C      1.20565046    -2.08155813    -0.09536203
C      1.23660644    -0.69610016    -0.08374482
H      0.76629244     1.86937123     0.35001896
H     -0.90694872     1.76641595     0.21377128
H     -2.14783761    -2.43613100    -0.00140166
H      0.70309783    -4.50483412    -0.11537253
H      2.13200243    -2.64993567    -0.12732280
H      2.18138523    -0.16399887    -0.11561065
      13
Molecule       4590 -1355.05398753   NC1=NC=C(O)C=N1
N      0.01245670     1.36194195    -0.06712631
C     -0.01171292    -0.01163396    -0.05571426
N     -1.21924407    -0.59757596     0.00008454
C     -1.23777603    -1.92418015    -0.04979311
C     -0.07459427    -2.68688194    -0.15233559
O     -0.16955242    -4.04730465    -0.20085378
C      1.11925353    -1.97338391    -0.18603091
N      1.16701253    -0.64431300    -0.13668761
H      0.89183969     1.78424965     0.18208104
H     -0.81815145     1.81366767     0.27910301
H     -2.20636289    -2.41723353    -0.00469009
H      0.71410603    -4.42401560    -0.27008520
H      2.07543182    -2.49529685    -0.25056087
      14
Molecule       4591 -1519.67356661   OC1=CC=C(O)C=C1
O      0.03632670     1.37554990     0.14800198
C      0.05415379     0.01115106     0.04230810
C      0.05623424    -0.65424871    -1.18435261
C      0.07473652    -2.04402149    -1.23385080
C      0.09143841    -2.78587161    -0.05426882
O      0.10932322    -4.15026978    -0.15995820
C      0.08937353    -2.12047043     1.17239392
C      0.07084154    -0.73070043     1.22189250
H      0.02590428     1.75605454    -0.73577248
H      0.04331222    -0.08448523    -2.11004345
H      0.07643964    -2.56704033    -2.18322850
H      0.11918454    -4.53077813     0.72382096
H      0.10231825    -2.69023678     2.09808291
H      0.06911807    -0.20767830     2.17126858
      13
Molecule       4592 -1406.98290613   OC1=CN=C(O)C=C1
O      0.04158214     1.36018146    -0.14511034
C      0.05724968    -0.00039988    -0.03164071
C      0.06988436    -0.75793879    -1.19965205
N      0.08561751    -2.09327065    -1.20093058
C      0.08936036    -2.72570939    -0.03503499
O      0.10537169    -4.07985495    -0.05475687
C      0.07767997    -2.06583267     1.19621374
C      0.06138317    -0.68012484     1.18870832
H      0.03414452     1.75209086     0.73384838
H      0.06704223    -0.25665909    -2.16340297
H      0.11125747    -4.32851378    -0.98906189
H      0.08143352    -2.63283585     2.11865269
H      0.05191719    -0.12835960     2.12523538
      12
Molecule       4593 -1292.03383907   OC1=CN=C(O)C=N1
O      0.03724378     1.33650853    -0.11188304
C      0.05596157    -0.01297857    -0.05322977
C      0.05879316    -0.75573430    -1.23640991
N      0.07710858    -2.08641916    -1.20544317
C      0.09241952    -2.67143371    -0.01304602
O      0.11113301    -4.02092099     0.04560579
C      0.08959033    -1.92867833     1.17013366
N      0.07127434    -0.59799242     1.13916700
H      0.03851654     1.64912022     0.80281205
H      0.04615420    -0.26469634    -2.20410474
H      0.10987399    -4.33353127    -0.86908979
H      0.10223473    -2.41971549     2.13782890
      12
Molecule       4594 -1289.47924802   OC1=CN=C(O)N=C1
O      0.04028538     1.35869122     0.16498241
C      0.05697175     0.00284433     0.04468923
C      0.05493322    -0.68650906    -1.16573575
N      0.07174076    -2.01589703    -1.23909048
C      0.09088070    -2.65772960    -0.07656281
O      0.10772858    -4.00015200    -0.14636404
N      0.09483217    -2.11123215     1.14255703
C      0.07784611    -0.78240639     1.19645396
H      0.02672600     1.75790631    -0.71165572
H      0.03914038    -0.14546790    -2.11268155
H      0.12021236    -4.31625455     0.76665581
H      0.08068009    -0.31429348     2.17751793
      15
Molecule       4595 -1593.15178789   CC1=CNC(=O)C=C1
C     -0.01919694     1.55615069     0.01509534
C      0.00108003     0.05149406    -0.00864335
C     -0.04075810    -0.65843332    -1.16979781
N     -0.02098271    -2.02196834    -1.16906734
C      0.04224469    -2.84278067    -0.02768834
O      0.05437385    -4.05808655    -0.14164903
C      0.08598497    -2.07332309     1.20273868
C      0.06619866    -0.71320247     1.20011780
H      0.88030553     1.96378677     0.49127785
H     -0.07420779     1.96847590    -0.99623619
H     -0.87956029     1.93857205     0.57677525
H     -0.09137511    -0.18711283    -2.14493088
H     -0.05289149    -2.53014024    -2.04195689
H      0.13518450    -2.64656719     2.12042707
H      0.10069992    -0.17794506     2.14601308
      14
Molecule       4596 -1470.50568968   CC1=CNC(=O)C=N1
C     -0.00023872     1.53692938     0.02948127
C     -0.03652447     0.03609396     0.01632483
C     -1.18120992    -0.67977060    -0.15400728
N     -1.14003580    -2.04546982    -0.15499614
C      0.03026053    -2.78993220     0.01147500
O      0.03087405    -4.00799711     0.00542412
C      1.19464711    -1.91446800     0.18532908
N      1.16395985    -0.61871762     0.18765160
H      0.65363765     1.91578024    -0.76313353
H     -0.99672212     1.96341911    -0.11285894
H      0.40099411     1.90661803     0.97903165
H     -2.15441533    -0.22493709    -0.29321673
H     -1.98454621    -2.58706534    -0.28060476
H      2.14946019    -2.41757823     0.32199674
      14
Molecule       4597 -1474.46966699   CC1=CNC(=O)N=C1
C     -0.01049777     1.55441571     0.00608043
C     -0.02784668     0.05066764     0.00981245
C     -1.15907268    -0.69042874    -0.15556556
N     -1.09149839    -2.04290723    -0.13927248
C      0.10216842    -2.78374836     0.04217371
O      0.06030435    -3.99377457     0.04156933
N      1.25144110    -2.02101447     0.20995740
C      1.16280622    -0.72142193     0.19072241
H      0.62934733     1.94901585    -0.79138060
H     -1.01505277     1.95934608    -0.14514750
H      0.36958310     1.95609350     0.95222212
H     -2.14230778    -0.25589030    -0.30420274
H     -1.92215180    -2.60488039    -0.26047031
H      2.10237058    -0.18057232     0.32819735
      15
Molecule       4598 -1567.80417039   CC1=COC(=N)C=C1
C     -0.02205060     1.53288563    -0.00065618
C      0.00025945     0.02986563    -0.00380597
C     -0.04352030    -0.68655487    -1.14175974
O     -0.02573627    -2.03916123    -1.19142403
C      0.04129535    -2.81525164    -0.03218971
N      0.05674410    -4.08396771    -0.10512793
C      0.08987775    -2.07385550     1.21292074
C      0.07047116    -0.72597475     1.22732014
H      0.87683541     1.94426116     0.47351515
H     -0.07624489     1.93189531    -1.01707264
H     -0.88386787     1.91796732     0.55706637
H     -0.09748568    -0.25885369    -2.13625452
H      0.01473387    -4.38902297    -1.07783732
H      0.14195526    -2.67014598     2.11462865
H      0.10760259    -0.18810950     2.17021512
      14
Molecule       4599 -1445.89476830   CC1=COC(=N)C=N1
C      0.01758876     1.52267813     0.21713833
C     -0.03767398     0.04572754    -0.03183346
C     -1.16598237    -0.67716290     0.06045212
O     -1.20848125    -2.01779660    -0.16731134
C     -0.04780123    -2.68614058    -0.51198970
N     -0.02215370    -3.93395235    -0.73785934
C      1.14620507    -1.84212612    -0.59491469
N      1.16724287    -0.57689412    -0.37575962
H      0.71303978     1.74960902     1.03227565
H      0.38199547     2.04946317    -0.67127356
H     -0.96558186     1.92220098     0.47858814
H     -2.14112453    -0.28466235     0.31917537
H     -0.94951413    -4.34717004    -0.63051202
H      2.06560741    -2.35661084    -0.86408327
      14
Molecule       4600 -1448.85535798   CC1=COC(=N)N=C1
C     -0.01821830     1.52656980     0.00580158
C      0.00039615     0.02506517    -0.01824033
C     -0.05127016    -0.70688939    -1.14943751
O     -0.03456824    -2.04331235    -1.16784033
C      0.04032248    -2.76485982     0.03291855
N      0.04974557    -4.02269450    -0.09831875
N      0.09540350    -2.05421674     1.22708912
C      0.07614090    -0.76299803     1.18765739
H      0.88471706     1.93158121     0.47681185
H     -0.07746217     1.93545997    -1.00646001
H     -0.87648193     1.90829131     0.57048044
H     -0.11106745    -0.29300577    -2.15109117
H      0.10542267    -4.43592171     0.83122052
H      0.12128288    -0.24509654     2.14793079
      14
Molecule       4601 -1518.52647930   CC1=COC(=O)C=C1
C     -0.02003346     1.54526551     0.00097719
C      0.00051146     0.04125214     0.00136267
C     -0.04564360    -0.68048300    -1.14003544
O     -0.02951665    -2.02229496    -1.18634045
C      0.03826771    -2.81910389    -0.02739583
O      0.04798580    -4.01157323    -0.17016119
C      0.08894146    -2.06794405     1.21137251
C      0.07080753    -0.71420017     1.22093647
H      0.88091624     1.95691824     0.47004137
H     -0.07656837     1.93964442    -1.01693149
H     -0.88029968     1.93285111     0.55855322
H     -0.10038734    -0.24664720    -2.13282400
H      0.14163433    -2.65731992     2.11792205
H      0.10992983    -0.17946535     2.16650041
      13
Molecule       4602 -1394.89393621   CC1=COC(=O)C=N1
C     -0.01275262     1.52555635     0.03827776
C     -0.02636303     0.02629693     0.00421203
C     -1.14323465    -0.69879907    -0.21356655
O     -1.14698203    -2.04826031    -0.24266636
C      0.02905135    -2.76289593    -0.04422505
O      0.00447050    -3.96167542    -0.07378453
C      1.20153972    -1.90937649     0.18631699
N      1.18334959    -0.62099375     0.20999845
H      0.66382034     1.92149628    -0.72611137
H     -1.00987113     1.93819766    -0.13413859
H      0.34918952     1.88520878     1.00700133
H     -2.12992139    -0.28495688    -0.38365704
H      2.14028726    -2.43474492     0.34553077
      13
Molecule       4603 -1399.38878653   CC1=COC(=O)N=C1
C     -0.02019952     1.54455096     0.00615020
C      0.00055629     0.04203241    -0.01384395
C     -0.05159268    -0.69293633    -1.14891243
O     -0.03291890    -2.02299112    -1.15485180
C      0.04492034    -2.76691296     0.06622337
O      0.05545868    -3.95478379    -0.03767466
N      0.09981825    -2.03932921     1.23838683
C      0.07823645    -0.74210942     1.18297001
H      0.88119013     1.95077186     0.47785856
H     -0.07729791     1.94898420    -1.00782988
H     -0.88076008     1.92540682     0.56692617
H     -0.11270581    -0.27514459    -2.15015084
H      0.12432387    -0.22198531     2.14241745
      14
Molecule       4604 -1470.60295364   NC1=CNC(=O)C=C1
N      0.03332556     1.46263542     0.15232028
C     -0.00335374     0.05614644     0.03742825
C     -1.15935239    -0.66587677     0.00721768
N     -1.12636967    -2.03696479    -0.00846799
C      0.02422531    -2.83504732    -0.02851624
O     -0.05935388    -4.05478625    -0.05800009
C      1.24235508    -2.04271663    -0.00788733
C      1.22115828    -0.68427553     0.03229993
H      0.73891660     1.88239342    -0.44082314
H     -0.85939216     1.89738691    -0.04400845
H     -2.14308882    -0.21164270     0.00628865
H     -1.99153135    -2.55795370    -0.02235019
H      2.17225785    -2.59769282    -0.01708179
H      2.15512573    -0.12879557     0.06693921
      13
Molecule       4605 -1350.89359975   NC1=CNC(=O)C=N1
N      0.01882838     1.43369871     0.15083653
C     -0.04270243     0.03932808     0.04802919
C     -1.20712292    -0.67387283     0.03024397
N     -1.14589088    -2.04379540    -0.01194117
C      0.03342097    -2.78316220    -0.02693688
O      0.04348650    -4.00380456    -0.06277543
C      1.20368058    -1.90261655    -0.00006434
N      1.16620273    -0.60541249     0.03104174
H      0.92735043     1.77567810    -0.13252299
H     -0.72346581     1.92674665    -0.32532918
H     -2.19253275    -0.22682199     0.05186344
H     -1.99692927    -2.58868217    -0.03036380
H      2.17334064    -2.39461480    -0.01320331
      13
Molecule       4606 -1351.50730401   NC1=CNC(=O)N=C1
N      0.02174091     1.45881101     0.15137509
C     -0.02927292     0.05717566     0.03757844
C     -1.17562969    -0.68047082     0.01702052
N     -1.09294843    -2.04073243    -0.00312200
C      0.10737543    -2.77570921    -0.02916538
O      0.07905298    -3.98770501    -0.06062859
N      1.26759000    -2.00602863    -0.01570056
C      1.17984821    -0.70983605     0.02343120
H      0.77279513     1.86925839    -0.38938490
H     -0.84880718     1.91391412    -0.09099603
H     -2.17140200    -0.25155483     0.02486620
H     -1.93187056    -2.60239320    -0.01268509
H      2.12493572    -0.16053439     0.04484430
      13
Molecule       4608 -1325.77502322   NC1=COC(=N)C=N1
N      0.06154661     1.43636466     0.10335188
C     -0.04189954     0.05219699    -0.04654808
C     -1.19845257    -0.63825225    -0.10408532
O     -1.22350548    -1.98918168    -0.33697306
C     -0.04885680    -2.67803015    -0.51257611
N     -0.00529253    -3.92869727    -0.73841062
C      1.16330092    -1.86413602    -0.41332282
N      1.17964092    -0.59790916    -0.19991358
H      0.95174781     1.69700534     0.50614718
H     -0.70969023     1.87103850     0.58988230
H     -2.19217386    -0.22852113     0.01132101
H     -0.94477519    -4.32689204    -0.77126458
H      2.10281762    -2.39815121    -0.53047036
      13
Molecule       4609 -1325.64512876   NC1=COC(=N)N=C1
N      0.04084470     1.43101799     0.12612484
C     -0.01447089     0.02826828     0.02691195
C     -1.14079887    -0.71472625     0.00410178
O     -1.12496801    -2.06178607     0.01748147
C      0.08120494    -2.75614955    -0.01880067
N     -0.01388249    -4.01746781    -0.08046603
N      1.26729713    -2.02490334     0.02387852
C      1.20961240    -0.73735405     0.05254064
H      0.68805920     1.84567841    -0.53452187
H     -0.86466297     1.87101749     0.01846191
H     -2.15126491    -0.32154548    -0.00069267
H      0.92804874    -4.40435094    -0.08769840
H      2.15639219    -0.19546768     0.10212385
      13
Molecule       4610 -1396.00086291   NC1=COC(=O)C=C1
N      0.02872008     1.44918229     0.14975370
C      0.00456825     0.04580890     0.03147461
C     -1.13222271    -0.68850478    -0.00567599
O     -1.14452773    -2.03976106    -0.01520619
C      0.02107891    -2.80908521    -0.03104142
O     -0.08868030    -4.00716245    -0.05909929
C      1.25033729    -2.03675723    -0.00763304
C      1.24092988    -0.68519825     0.03217223
H      0.70037327     1.88283647    -0.47242858
H     -0.87857909     1.87371466     0.00352341
H     -2.13379924    -0.27426228    -0.01233204
H      2.16837473    -2.61026143    -0.01287993
H      2.17333904    -0.12831869     0.07148752
      12
Molecule       4611 -1275.03523506   NC1=COC(=O)C=N1
N      0.02786243     1.41757433     0.15730985
C     -0.03085480     0.02903776     0.04402821
C     -1.17571650    -0.69479668    -0.00000410
O     -1.16141399    -2.05149640    -0.03462297
C      0.02541116    -2.75722293    -0.02905923
O      0.01152754    -3.95921136    -0.05547377
C      1.21468377    -1.89810789     0.00366662
N      1.19303554    -0.60948420     0.03819587
H      0.90779181     1.78259941    -0.18099138
H     -0.76013783     1.91389799    -0.23341533
H     -2.17982340    -0.29148209    -0.00671191
H      2.17219831    -2.41280007    -0.00524170
      12
Molecule       4612 -1276.41010831   NC1=COC(=O)N=C1
N      0.02151913     1.44662680     0.14387818
C     -0.01940317     0.04782868     0.03059246
C     -1.14574634    -0.70399232     0.00595421
O     -1.10966349    -2.04480877    -0.00338287
C      0.11250130    -2.75487021    -0.03178111
O      0.04921479    -3.94748858    -0.06873105
N      1.27685462    -2.00285534    -0.01088232
C      1.19956700    -0.71096189     0.02771528
H      0.71749055     1.87406686    -0.45467370
H     -0.87432245     1.89008923    -0.01352278
H     -2.15858523    -0.31455786     0.00911886
H      2.14502031    -0.16411647     0.05901198
      13
Molecule       4614 -1404.63037313   OC1=CNC(=O)C=C1
O     -0.07275581     1.40788569     0.01109625
C      0.03498590     0.04422547     0.00291723
C      1.20831827    -0.64370691    -0.00786915
N      1.19633318    -2.01607743    -0.01538288
C      0.05568247    -2.83051683    -0.01311603
O      0.15835322    -4.04814929    -0.02038613
C     -1.17747204    -2.05839323    -0.00146685
C     -1.18219093    -0.69956142     0.00606641
H      0.80567624     1.80141341     0.00805905
H      2.18258540    -0.16873966    -0.01104132
H      2.06916506    -2.52430610    -0.02337926
H     -2.09670259    -2.63070473     0.00086785
H     -2.11306341    -0.14122013     0.01470823
      12
Molecule       4615 -1287.62746758   OC1=CNC(=O)C=N1
O     -0.00541320     1.38647532     0.00842222
C     -0.02228535     0.03075666     0.00114627
C     -1.19783017    -0.65696479     0.00424318
N     -1.14353707    -2.02545619    -0.00350941
C      0.03305261    -2.77557090    -0.01442165
O      0.03118554    -3.99567775    -0.02106693
C      1.21250768    -1.90732765    -0.01658227
N      1.17788634    -0.60713175    -0.00931014
H      0.92611395     1.64152497     0.00437213
H     -2.17037558    -0.18517933     0.01246210
H     -1.99819136    -2.56539943    -0.00148044
H      2.17874326    -2.40447464    -0.02491744
      12
Molecule       4616 -1285.28058216   OC1=CNC(=O)N=C1
O     -0.03842037     1.41330566     0.00882862
C     -0.00809096     0.04866220     0.00105785
C     -1.16652781    -0.66826545     0.00406358
N     -1.09061891    -2.02444585    -0.00376206
C      0.10883032    -2.77103630    -0.01486651
O      0.06639215    -3.98209355    -0.02184276
N      1.27437928    -2.01182920    -0.01801678
C      1.19577245    -0.71245130    -0.01040626
H      0.86383418     1.74915694     0.00424505
H     -2.14874422    -0.21257805     0.01239877
H     -1.93270870    -2.58231389    -0.00181618
H      2.14597871    -0.16781115    -0.01319343
      13
Molecule       4617 -1379.08948272   OC1=COC(=N)C=C1
O     -0.06078546     1.38168908     0.01064634
C      0.03756752     0.01973835     0.00281732
C      1.18874540    -0.67740551    -0.00790886
O      1.22363803    -2.03960005    -0.01534900
C      0.06184264    -2.80398048    -0.01232178
N      0.11759629    -4.07483663    -0.01944136
C     -1.18463923    -2.05919421    -0.00077437
C     -1.20260481    -0.71251246     0.00649127
H      0.82074028     1.76993148     0.00736712
H      2.18294900    -0.24694772    -0.01169080
H      1.08714898    -4.39246124    -0.02704621
H     -2.08857321    -2.65396842     0.00157237
H     -2.12956774    -0.14986298     0.01513276
      12
Molecule       4618 -1261.74646704   OC1=COC(=N)C=N1
O      0.02441812     1.35835567     0.28631848
C     -0.02834790     0.03178563     0.02088502
C     -1.19564749    -0.62775718    -0.08544157
O     -1.22371851    -1.96804049    -0.35417422
C     -0.04952192    -2.66800639    -0.52123984
N     -0.01663543    -3.91330040    -0.77223257
C      1.16946047    -1.87016413    -0.38828153
N      1.18527446    -0.60880852    -0.13513574
H      0.96167364     1.58964403     0.31168528
H     -2.17906180    -0.19547777     0.02352865
H     -0.95849577    -4.30244346    -0.82927068
H      2.10692145    -2.40388192    -0.51661661
      12
Molecule       4619 -1329.79296635   OC1=COC(=O)C=C1
O     -0.06022495     1.39405804     0.01111171
C      0.03168373     0.03285835     0.00279282
C      1.18502270    -0.67112077    -0.00828024
O      1.21504474    -2.02149897    -0.01616721
C      0.05549934    -2.80666329    -0.01365140
O      0.18313942    -4.00202727    -0.02072806
C     -1.18556024    -2.05111165    -0.00146439
C     -1.19849978    -0.69897047     0.00626917
H      0.82237504     1.77983597     0.00769675
H      2.17839842    -0.23620610    -0.01189244
H     -2.09451648    -2.63872591     0.00095506
H     -2.12763174    -0.13827500     0.01525899
      11
Molecule       4620 -1210.79834574   OC1=COC(=O)C=N1
O     -0.01506261     1.37247416     0.00838370
C     -0.01942770     0.02013623     0.00109100
C     -1.17398045    -0.68391100     0.00406315
O     -1.16034001    -2.03678423    -0.00332704
C      0.02773304    -2.75121193    -0.01415659
O      0.00403612    -3.95200223    -0.02062371
C      1.22185021    -1.89956963    -0.01660707
N      1.19683339    -0.60779218    -0.00946326
H      0.91199527     1.64325531     0.00436949
H     -2.16815637    -0.25984009     0.01219766
H      2.17827988    -2.41477462    -0.02504387
      15
Molecule       4621 -1577.75082299   CN1C=CC(=O)C=C1
C      0.01318605     1.49163438     0.00992559
N     -0.04362781     0.03638816     0.00256706
C     -0.02087737    -0.65837993    -1.18149996
C      0.02338313    -2.00989659    -1.22799854
C      0.05928955    -2.82806648    -0.01363096
O      0.09937232    -4.05497448    -0.02056581
C      0.03816054    -2.02315864     1.20988982
C     -0.00657457    -0.67120977     1.17863203
H      1.04672317     1.85764876     0.00255605
H     -0.50376516     1.88348188    -0.86847038
H     -0.48763699     1.87370495     0.90182643
H     -0.04537314    -0.04302365    -2.07401642
H      0.02759584    -2.51667120    -2.18548960
H      0.05395281    -2.54029961     2.16169940
H     -0.02023171    -0.06562489     2.07803177
      14
Molecule       4622 -1463.30690105   CN1C=CC(=O)N=C1
C     -0.02969577     1.49008172     0.01004951
N     -0.00831997     0.03426444     0.00099522
C     -1.18143652    -0.68980463     0.00412561
C     -1.15521562    -2.03571263    -0.00341797
C      0.12062052    -2.76194153    -0.01490894
O      0.19776491    -3.97388506    -0.02221358
N      1.28494040    -1.95126874    -0.01771962
C      1.16629816    -0.67365496    -0.00997908
H      0.99630320     1.86043080     0.00284624
H     -0.54629345     1.87755171    -0.87359196
H     -0.53005923     1.86700946     0.90751998
H     -2.09450158    -0.10490052     0.01278634
H     -2.07361017    -2.60857613    -0.00115265
H      2.06062057    -0.04919610    -0.01203085
      13
Molecule       4624 -1347.17937120   CN1C=NC(=O)N=C1
C      0.03213054     1.49008362     0.00978094
N     -0.02034773     0.03408361     0.00234940
C     -0.03999702    -0.69322634    -1.16567594
N     -0.02029996    -1.96989088    -1.22879329
C      0.06569339    -2.70433597    -0.01296050
O      0.18767324    -3.90130960    -0.02019343
N     -0.00492845    -1.98305291     1.21169259
C     -0.02532054    -0.70578167     1.16260503
H      1.06456669     1.85468201     0.00308678
H     -0.48621849     1.87856049    -0.86940377
H     -0.47122112     1.86879005     0.90183197
H     -0.08794828    -0.09650275    -2.07706434
H     -0.06174041    -0.11892844     2.08091021
      11
Molecule       4630 -1248.92205602   O=C1NC(=CO1)C#C
O     -0.01883650    -0.02444607     0.00263862
C     -0.04589857     1.17230045     0.00956871
N     -1.10810661     2.04369124     0.02925935
C     -0.65748983     3.37413776     0.03047143
C      0.68874058     3.29251830     0.01118036
O      1.08645125     1.98557717    -0.00155951
C     -1.51528437     4.48707535     0.04868997
C     -2.27381715     5.42205979     0.06451328
H     -2.06565806     1.73956099     0.04094667
H      1.45412470     4.04790983     0.00471898
H     -2.93255443     6.25522439     0.07837290
      12
Molecule       4631 -1320.19834656   O=C1NC=C(N1)C#C
O      0.04043550    -0.04602286     0.00295175
C     -0.00023184     1.16549196     0.00944678
N     -1.12775945     1.99153825     0.02924168
C     -0.77903100     3.32797238     0.03095203
C      0.57869364     3.39985031     0.01272212
N      1.04476642     2.07589129     0.00005127
C      1.43178960     4.51567588     0.00667570
C      2.19011943     5.45228787     0.00100027
H     -2.05858137     1.61354284     0.03993451
H     -1.50468179     4.12197934     0.04496485
H      2.00906662     1.79448393    -0.01490094
H      2.84813711     6.28559259    -0.00380180
      11
Molecule       4632 -1249.29918921   O=C1NC=C(O1)C#C
O      0.06942342    -0.00846683     0.00253743
C     -0.01606180     1.18623555     0.00980250
N     -1.14198533     1.99087070     0.02958007
C     -0.78040549     3.32591418     0.03090218
C      0.56789807     3.36318715     0.01176882
O      1.05288553     2.05817242    -0.00128471
C      1.47641338     4.42936215     0.00390223
C      2.26214622     5.34205507    -0.00292197
H     -2.07205546     1.61068142     0.04030276
H     -1.49360118     4.13128147     0.04497723
H      2.95434304     6.14751137    -0.00889928
      10
Molecule       4633 -1177.37781893   O=C1OC=C(O1)C#C
O      0.05125660     0.01333320     0.00252976
C      0.00074420     1.19747703     0.00955912
O     -1.15139301     1.95288118     0.02972371
C     -0.77862405     3.27055813     0.03155883
C      0.55779212     3.35531033     0.01334681
O      1.06272512     2.05533273    -0.00068308
C      1.44383956     4.44006048     0.00677746
C      2.20738126     5.37022091     0.00108979
H     -1.55503551     4.01425746     0.04639019
H      2.88102993     6.19194195    -0.00392469
       9
Molecule       4634 -1088.76469677   O=C1OC=C(O1)C#N
O      0.04696937     0.01627035     0.00267188
C      0.00360533     1.19708377     0.00955271
O     -1.14849445     1.96471012     0.02957259
C     -0.77303971     3.27347622     0.03130218
C      0.56371338     3.34481526     0.01324599
O      1.07076768     2.05455642    -0.00066071
C      1.44590298     4.44216419     0.00689632
N      2.15940970     5.35382334     0.00188219
H     -1.54275842     4.02507986     0.04592000
      12
Molecule       4637 -1299.50998688   O=CC1=CNC(=O)N1
O     -0.01160743    -0.06435635    -0.00027459
C     -0.02593294     1.15137226     0.01006019
C      1.16874185     1.96171280     0.00282874
C      1.31195857     3.31776031     0.01236913
N      2.65411219     3.58954695    -0.00149132
C      3.42057196     2.40372197    -0.01969487
O      4.62588151     2.31194419    -0.03503900
N      2.45165395     1.41907859    -0.01667240
H     -0.97272340     1.73053839     0.02577957
H      0.55772126     4.08711462     0.02746625
H      3.08881465     4.49646795     0.00047538
H      2.64554357     0.43199345    -0.02726786
      11
Molecule       4638 -1225.01582778   O=CC1=CNC(=O)O1
O     -0.03500468    -0.06174205    -0.00042129
C     -0.01016534     1.14671213     0.00904506
C      1.18610949     1.96725738     0.00214530
C      1.30122932     3.31569727     0.01189748
N      2.64404417     3.59768936    -0.00113975
C      3.38267859     2.41496400    -0.01923538
O      4.56841325     2.26854507    -0.03369687
O      2.44694064     1.40532272    -0.01664271
H     -0.93795647     1.76113985     0.02456090
H      0.53701637     4.07505705     0.02678996
H      3.08297173     4.50252755     0.00124646
      11
Molecule       4639 -1226.74085131   O=CC1=COC(=O)N1
O     -0.01463365    -0.06070753    -0.00008119
C     -0.03479309     1.15243332     0.01017933
C      1.16994640     1.95901914     0.00260351
C      1.34459699     3.29887053     0.01129421
O      2.66383508     3.60270113    -0.00167180
C      3.40178077     2.39705489    -0.01979487
O      4.59440261     2.35366938    -0.03417759
N      2.45136928     1.41045874    -0.01673981
H     -0.98001687     1.73104601     0.02560335
H      0.64332856     4.11674205     0.02598476
H      2.65388619     0.42500387    -0.02700727
      10
Molecule       4640 -1151.58655224   O=CC1=COC(=O)O1
O     -0.02997103    -0.06178812    -0.00049687
C     -0.01846062     1.14458389     0.00910507
C      1.18507987     1.96608468     0.00207180
C      1.33170425     3.29993516     0.01113648
O      2.65421331     3.61087270    -0.00134485
C      3.35812259     2.41121047    -0.01894280
O      4.53629027     2.31285111    -0.03303492
O      2.44546512     1.39859459    -0.01672035
H     -0.94743457     1.75362801     0.02441529
H      0.62358965     4.11130578     0.02565493
      15
Molecule       4641 -1604.20975975   CC1=CC(=CN1)C#C
C     -0.03712394     1.51397142     0.07212589
C     -0.00108380     0.02605174    -0.04209020
C     -0.03111043    -0.79803782    -1.13965351
C      0.02912125    -2.15628566    -0.68098464
C      0.09428916    -2.10425036     0.70003416
N      0.07541328    -0.78790746     1.06885863
C      0.02335494    -3.32485340    -1.47715830
C      0.01749098    -4.31143308    -2.16930532
H      0.86084508     1.91359664     0.55977509
H     -0.09810625     1.96025234    -0.92272291
H     -0.90432509     1.86422121     0.64582744
H     -0.08973571    -0.48225496    -2.16948856
H      0.15152728    -2.89783744     1.42643814
H      0.11209215    -0.45851484     2.01812686
H      0.01251125    -5.18220844    -2.77571726
      14
Molecule       4642 -1522.54567745   CC1=CC(=CN1)C#N
C     -0.03502532     1.50121597     0.05058957
C     -0.00070096     0.01198110    -0.04276572
C     -0.03293269    -0.82649694    -1.12850834
C      0.02683622    -2.17264335    -0.64175136
C      0.09393543    -2.10582587     0.73796913
N      0.07648816    -0.78713569     1.08101670
C      0.01938742    -3.35861973    -1.41492628
N      0.01271549    -4.32386825    -2.05618522
H      0.86484715     1.90401223     0.53099415
H     -0.09770455     1.93347911    -0.95008145
H     -0.90092590     1.85760211     0.62155109
H     -0.09247619    -0.52852681    -2.16305207
H      0.15127892    -2.88966560     1.47461856
H      0.11460044    -0.44277560     2.02548201
      14
Molecule       4643 -1532.49421257   CC1=CC(=CO1)C#C
C      0.07253978     1.48476161    -0.01538720
C     -0.07108757     0.00628755     0.01701427
C     -1.12402310    -0.83711283    -0.13031767
C     -0.60776063    -2.17904829     0.00937405
C      0.73210741    -2.02796153     0.23231065
O      1.06963555    -0.71720718     0.23953303
C     -1.32871267    -3.39255451    -0.06703433
C     -1.95909762    -4.41633777    -0.13528555
H      0.76052447     1.80341870    -0.80645401
H     -0.89954327     1.94664236    -0.19993927
H      0.46213938     1.87060109     0.93329443
H     -2.15029244    -0.56398222    -0.31597945
H      1.53048854    -2.73194960     0.39570438
H     -2.50894011    -5.32243074    -0.19431334
      13
Molecule       4644 -1449.22558856   CC1=CC(=CO1)C#N
C      0.06752491     1.48150082     0.00477161
C     -0.07586646     0.00341736     0.01506939
C     -1.12483357    -0.83918356    -0.16187109
C     -0.60051548    -2.17557762    -0.02898878
C      0.73490597    -2.03074779     0.21974951
O      1.06301530    -0.72414771     0.24869312
C     -1.31006481    -3.39709738    -0.13217009
N     -1.89997970    -4.38981891    -0.21853662
H      0.76926889     1.80863767    -0.77008195
H     -0.90142228     1.94493634    -0.19061963
H      0.44030274     1.85267195     0.96557796
H     -2.14854329    -0.56834378    -0.36217073
H      1.52993891    -2.73746437     0.38791498
      14
Molecule       4645 -1491.80147853   CC1=NC(=CN1)C#C
C     -0.04071957     1.48574614     0.02001650
C     -0.00060786    -0.00498142    -0.02715550
N     -0.03214667    -0.74272350    -1.11090600
C      0.02662411    -2.06072540    -0.67823586
C      0.09420647    -2.09928170     0.69608960
N      0.07625271    -0.78706836     1.09720023
C      0.01501517    -3.16292647    -1.56686697
C      0.00574014    -4.10707000    -2.31392144
H      0.85721322     1.90299489     0.49006428
H     -0.10307610     1.86369712    -1.00086786
H     -0.90892630     1.85263181     0.57940032
H      0.15123305    -2.91919172     1.39167087
H      0.11316752    -0.46150173     2.04888728
H     -0.00290074    -4.93435688    -2.97872198
      13
Molecule       4646 -1408.85037431   CC1=NC(=CN1)C#N
C     -0.03826361     1.48239535     0.01885331
C     -0.00059116    -0.00768482    -0.02749979
N     -0.03521059    -0.74635462    -1.11066694
C      0.02283571    -2.05660986    -0.67103164
C      0.09394786    -2.10237134     0.70153283
N      0.07721553    -0.79236526     1.09754793
C      0.00839656    -3.16645930    -1.55650059
N     -0.00190845    -4.08655435    -2.25907871
H      0.86423692     1.89610368     0.48238382
H     -0.10731163     1.85908767    -1.00182830
H     -0.90224092     1.84829548     0.58461368
H      0.15163916    -2.92361241     1.39533509
H      0.11604315    -0.46657231     2.04959900
      13
Molecule       4647 -1420.84208026   CC1=NC(=CO1)C#C
C      0.04069717     1.46710920    -0.05081151
C     -0.05749892    -0.01375397     0.00440049
N     -1.09986056    -0.75992070    -0.16241971
C     -0.63055722    -2.07071555    -0.00457501
C      0.70425277    -2.01883395     0.25445785
O      1.08494768    -0.71280490     0.26345469
C     -1.46023949    -3.21034591    -0.10993978
C     -2.15871641    -4.18616076    -0.19781685
H      0.73933609     1.78529634    -0.83124580
H     -0.94586543     1.87806652    -0.26458976
H      0.40037476     1.87236871     0.90040801
H      1.46513242    -2.75616236     0.44064766
H     -2.77983882    -5.04370053    -0.27647489
      12
Molecule       4648 -1336.21113320   CC1=NC(=CO1)C#N
C      0.03903722     1.46720480    -0.02956996
C     -0.05987040    -0.01319581    -0.00344572
N     -1.09242947    -0.75975655    -0.22267293
C     -0.62041752    -2.06354379    -0.06775252
C      0.70251672    -2.02153286     0.24362530
O      1.07443849    -0.71974130     0.28820967
C     -1.44009625    -3.21141174    -0.22328573
N     -2.09120171    -4.16005758    -0.34561238
H      0.76832620     1.79666769    -0.77620367
H     -0.93855345     1.88126273    -0.27553892
H      0.36046132     1.85414313     0.94244118
H      1.45481233    -2.76368140     0.44626614
      14
Molecule       4649 -1482.11335983   NC1=CC(=CN1)C#C
N      0.11481653     1.40724578     0.12747180
C     -0.01996630     0.00680650     0.04346286
C     -1.10459352    -0.83539259     0.03067593
C     -0.60501711    -2.18226679     0.00591373
C      0.77555635    -2.09973074    -0.00488266
N      1.11370802    -0.77323774     0.02340267
C     -1.37209812    -3.36972338    -0.01897013
C     -2.04024889    -4.37262775    -0.04006452
H      0.32137063     1.83029575    -0.77329107
H     -0.73975168     1.82645567     0.47295150
H     -2.14291913    -0.54385786     0.02239563
H      1.52097732    -2.87651073    -0.03342176
H      2.04456452    -0.40271034     0.10904112
H     -2.62445127    -5.25826472    -0.05825307
      13
Molecule       4650 -1400.55595415   NC1=CC(=CN1)C#N
N      0.10351586     1.40097723     0.13876198
C     -0.02730690     0.00522908     0.04744494
C     -1.11191212    -0.83640108     0.04121337
C     -0.60293363    -2.17750773     0.01178086
C      0.77657514    -2.09958825    -0.00945182
N      1.10827773    -0.77524042     0.01939716
C     -1.36309569    -3.37149565    -0.01020776
N     -1.99519501    -4.34276668    -0.02863523
H      0.38281704     1.82715801    -0.74005951
H     -0.76734280     1.82686699     0.42998933
H     -2.15075391    -0.54859784     0.04034015
H      1.52128196    -2.87650008    -0.04373433
H      2.04079666    -0.40520168     0.09470850
      13
Molecule       4651 -1411.57000035   NC1=CC(=CO1)C#C
N      0.09615393     1.37393036     0.15511299
C     -0.05963044     0.00117581     0.05013701
C     -1.13784526    -0.82797112     0.02637637
C     -0.59857737    -2.17141871     0.00725971
C      0.75776025    -2.03464807     0.01592226
O      1.09637798    -0.71006859     0.04462334
C     -1.32790100    -3.38222258    -0.02087040
C     -1.96723091    -4.40252946    -0.04571474
H      0.92734103     1.71143697    -0.31366295
H     -0.72102321     1.88573124    -0.14656000
H     -2.17898214    -0.55216806     0.02207999
H      1.57403328    -2.73490687     0.00052972
H     -2.52387362    -5.30610473    -0.06653317
      12
Molecule       4652 -1328.57559798   NC1=CC(=CO1)C#N
N      0.08811618     1.36697917     0.16139399
C     -0.06705707    -0.00031171     0.05081855
C     -1.14476827    -0.83109665     0.01995525
C     -0.59532915    -2.16678691    -0.00223656
C      0.76041947    -2.03424635     0.01142054
O      1.09067407    -0.71388155     0.04630754
C     -1.31551667    -3.38644792    -0.03913859
N     -1.91493070    -4.37679568    -0.07076494
H      0.92873443     1.71290184    -0.28260802
H     -0.72601556     1.88886189    -0.12966166
H     -2.18684778    -0.56023418     0.01227572
H      1.57611359    -2.73537812    -0.00354458
      13
Molecule       4653 -1372.61484002   NC1=NC(=CN1)C#C
N      0.00342130     1.36573295     0.20297202
C     -0.03067797    -0.01910663     0.07016581
N     -1.10418867    -0.76722944     0.08669315
C     -0.63700129    -2.07917479     0.02068399
C      0.73368955    -2.09136255    -0.04816048
N      1.11402176    -0.76317048    -0.01619598
C     -1.50225122    -3.19843664     0.01694579
C     -2.23389626    -4.15483122     0.01292637
H      0.54205883     1.83201712    -0.51764815
H     -0.94252828     1.72686075     0.21171554
H      1.44609695    -2.89399417    -0.12852141
H      2.05600843    -0.41544645     0.04303329
H     -2.88242282    -4.99494253     0.01018163
      12
Molecule       4654 -1289.87646151   NC1=NC(=CN1)C#N
N      0.00605684     1.36271901     0.16525260
C     -0.02872959    -0.01818471     0.05047589
N     -1.10378128    -0.76510108     0.06706248
C     -0.63207601    -2.07033374     0.02332049
C      0.73780260    -2.09380414    -0.03263498
N      1.11645244    -0.76927844    -0.01283018
C     -1.49606632    -3.19619229     0.02462455
N     -2.18372799    -4.12782885     0.02383085
H      0.58845744     1.82560222    -0.52158493
H     -0.93362963     1.73795203     0.14268985
H      1.44699480    -2.90106634    -0.09197837
H      2.06021535    -0.42350252     0.03787698
      12
Molecule       4655 -1303.25370837   NC1=NC(=CO1)C#C
N      0.04622086     1.33862959     0.14581647
C     -0.04913429    -0.02366352     0.04763393
N     -1.11969816    -0.75166716     0.03587349
C     -0.62517189    -2.06621640     0.00677986
C      0.73169455    -2.03017268    -0.00404143
O      1.11962180    -0.71055077     0.02352090
C     -1.46367113    -3.20418360    -0.01121845
C     -2.17329756    -4.17597796    -0.02738245
H      0.87050386     1.74182595    -0.27431170
H     -0.81034722     1.81446439    -0.09487839
H      1.51331569    -2.76736397    -0.03237900
H     -2.80216039    -5.03125086    -0.04066762
      11
Molecule       4656 -1219.00428706   NC1=NC(=CO1)C#N
N      0.04366356     1.33324879     0.14446343
C     -0.05298458    -0.02261338     0.04569922
N     -1.12400645    -0.75262771     0.02742744
C     -0.62306109    -2.05766484    -0.00068569
C      0.73286265    -2.03018197    -0.00600874
O      1.11647862    -0.71528072     0.02478556
C     -1.45794407    -3.20508748    -0.02575512
N     -2.12218203    -4.15244276    -0.04776666
H      0.88182119     1.74479512    -0.23653752
H     -0.80843224     1.82260174    -0.08243761
H      1.51160183    -2.77083728    -0.03146033
      13
Molecule       4657 -1416.70428282   OC1=CC(=CN1)C#C
O      0.10068763     1.33485185     0.18960011
C      0.07160306    -0.00696773    -0.00072313
C      0.09292598    -0.80688488    -1.11228591
C      0.03788863    -2.16717574    -0.63751132
C     -0.01375394    -2.12012177     0.74056303
N      0.00739840    -0.79573827     1.11433278
C      0.03710163    -3.33404733    -1.43565567
C      0.03739568    -4.31731113    -2.13263002
H      0.14244905     1.76344372    -0.67051392
H      0.14114200    -0.49132705    -2.14199259
H     -0.06303629    -2.91168887     1.46829368
H     -0.01902932    -0.44038674     2.05428744
H      0.03732802    -5.18729661    -2.74048828
      12
Molecule       4658 -1334.88395067   OC1=CC(=CN1)C#N
O      0.10165217     1.32862302     0.19070607
C      0.07231405    -0.00881483    -0.00426284
C      0.09226154    -0.80645037    -1.11753215
C      0.03783653    -2.16156535    -0.63642815
C     -0.01285795    -2.12175598     0.74130210
N      0.00915921    -0.80136442     1.11070604
C      0.03589372    -3.33376328    -1.42990411
N      0.03483632    -4.28618092    -2.09018090
H      0.14140506     1.76608222    -0.66549647
H      0.13930022    -0.49214645    -2.14705668
H     -0.06152724    -2.91556086     1.46642548
H     -0.01636395    -0.44631456     2.05146014
      12
Molecule       4659 -1309.08703640   OC1=NC(=CN1)C#C
O      0.11390867     1.30258942     0.13219810
C      0.07501031    -0.03322315     0.01740472
N      0.10423044    -0.72821485    -1.08249266
C      0.03988019    -2.05872879    -0.65844176
C     -0.02711040    -2.11617330     0.71141767
N     -0.00365238    -0.79993346     1.13777626
C      0.04670462    -3.14701663    -1.56153062
C      0.05225267    -4.07652616    -2.32686400
H      0.16812054     1.65174560    -0.76653387
H     -0.08710798    -2.94385210     1.39634239
H     -0.03768743    -0.46350126     2.08502959
H      0.05736936    -4.89357878    -3.00440106
      11
Molecule       4660 -1225.86045552   OC1=NC(=CN1)C#N
O      0.11310960     1.30007890     0.13915746
C      0.07483828    -0.03115676     0.01587750
N      0.10391616    -0.72400782    -1.08623279
C      0.03981499    -2.04771596    -0.65946027
C     -0.02676603    -2.11688313     0.70873230
N     -0.00358520    -0.80520520     1.13444795
C      0.04617505    -3.14124893    -1.56313079
N      0.05023786    -4.04638042    -2.28511644
H      0.16721005     1.66168129    -0.75514253
H     -0.08624843    -2.94842607     1.38905465
H     -0.03744555    -0.47190342     2.08345214
      15
Molecule       4661 -1581.24228567   CC1=CC(C=O)=CN1
C     -0.02951052     1.50557564     0.04830911
C      0.00013081     0.01618496    -0.04460154
C     -0.03611463    -0.83071105    -1.12310567
C      0.02033917    -2.17562825    -0.63409992
C      0.00843131    -3.40516580    -1.41414203
O      0.05842744    -4.52728918    -0.95299476
C      0.09005306    -2.09834317     0.74726150
N      0.07708014    -0.78196046     1.08561822
H      0.87138655     1.90832151     0.52764394
H     -0.09117676     1.93708373    -0.95291403
H     -0.89389028     1.86750962     0.61877787
H     -0.09668117    -0.52909029    -2.15842047
H     -0.05225621    -3.24600242    -2.51525915
H      0.14630328    -2.88357302     1.48287546
H      0.11770214    -0.43128672     2.02827216
      14
Molecule       4662 -1507.77033949   CC1=CC(C=O)=CO1
C      0.06515401     1.48431762     0.00950726
C     -0.07741868     0.00593156     0.01994443
C     -1.12326004    -0.84427777    -0.13738308
C     -0.59616382    -2.17947063    -0.01688508
C     -1.31449776    -3.45047777    -0.10885465
O     -0.80186518    -4.54251928     0.00352704
C      0.74440554    -2.02538963     0.20665195
O      1.07182345    -0.71972200     0.23159375
H      0.75149680     1.81533318    -0.77774839
H     -0.90780499     1.94754139    -0.16673779
H      0.45555275     1.85620651     0.96329518
H     -2.15052387    -0.56681102    -0.31788418
H     -2.40674441    -3.34800331    -0.29628913
H      1.54345200    -2.73150099     0.35856782
      14
Molecule       4663 -1467.23071776   CC1=NC(C=O)=CN1
C     -0.03159683     1.49544637     0.04555045
C      0.00144013     0.00602011    -0.02822993
N     -0.03034003    -0.71616695    -1.11829863
C      0.02079609    -2.03524362    -0.70362010
C      0.00830833    -3.19136197    -1.59834179
O     -0.04802940    -3.15790846    -2.80472487
C      0.08467749    -2.09592742     0.67216612
N      0.07190344    -0.79602367     1.09234946
H      0.86613956     1.89809377     0.52813902
H     -0.08657957     1.89018113    -0.96918893
H     -0.90131321     1.85493364     0.60708492
H      0.05721793    -4.16200349    -1.04992966
H      0.13585976    -2.92523363     1.35894601
H      0.10766357    -0.48278018     2.04880109
      13
Molecule       4664 -1395.23341883   CC1=NC(C=O)=CO1
C      0.06549192     1.47585304    -0.01892939
C     -0.06112614    -0.00279520     0.00632862
N     -1.10776371    -0.73345838    -0.17876982
C     -0.65684076    -2.04635267    -0.04341751
C     -1.49737612    -3.23993978    -0.17131879
O     -2.68045758    -3.24053607    -0.40881564
C      0.67863734    -2.01954541     0.22376528
O      1.07941638    -0.72734843     0.26002070
H      0.77535488     1.79502374    -0.78859886
H     -0.91207264     1.90856447    -0.23068938
H      0.42672168     1.85436546     0.94253197
H     -0.93273645    -4.18896702    -0.02548402
H      1.43043501    -2.77068996     0.40040356
      14
Molecule       4665 -1459.19232146   NC1=CC(C=O)=CN1
N      0.10659666     1.40648800     0.13449995
C     -0.02750437     0.00809934     0.04372811
C     -1.10478396    -0.84135998     0.01711478
C     -0.59376298    -2.18136616    -0.00617267
C     -1.36065166    -3.41845877    -0.04145675
O     -0.88695881    -4.53560488    -0.08795352
C      0.78811868    -2.09282918    -0.00151054
N      1.11438883    -0.77205307     0.03735128
H      0.33831442     1.83492177    -0.75735866
H     -0.75206830     1.82850548     0.46547040
H     -2.14432713    -0.55002732    -0.00099248
H     -2.46508574    -3.27083003    -0.02160640
H      1.53183608    -2.87168897    -0.02106473
H      2.04375204    -0.39392193     0.11912810
      13
Molecule       4666 -1386.87060014   NC1=CC(C=O)=CO1
N      0.08992907     1.37174135     0.15936084
C     -0.06616453     0.00112848     0.05023492
C     -1.13852077    -0.83558700     0.01993562
C     -0.58987258    -2.17129019     0.00236780
C     -1.31678703    -3.44073682    -0.03324288
O     -0.79683431    -4.53505842    -0.05544014
C      0.76674287    -2.02938561     0.01797119
O      1.09670565    -0.71046196     0.05027444
H      0.92389974     1.71420386    -0.30035828
H     -0.72649892     1.88773172    -0.13647843
H     -2.18007116    -0.55722964     0.00968259
H     -2.42481736    -3.33469280    -0.03934339
H      1.58259959    -2.73050081     0.00676043
      12
Molecule       4667 -1279.79614940   NC1=NC(C=O)=CO1
N      0.35327114     1.31930819     0.41388188
C      0.01251241     0.02114556     0.15583238
N     -1.09186170    -0.59577392     0.42774883
C     -0.84568639    -1.91098283     0.01941777
C     -1.84532884    -2.97489588     0.14615235
O     -1.66586907    -4.12035680    -0.20328993
C      0.41116454    -1.99845262    -0.48647767
O      0.98123491    -0.75642710    -0.40456542
H      1.04620974     1.71694369    -0.20226205
H     -0.44029501     1.91776876     0.58591707
H     -2.80115692    -2.63756512     0.59838930
H      1.00679659    -2.78603571    -0.91153052
      13
Molecule       4668 -1393.66339014   OC1=CC(C=O)=CN1
O      0.09047865     1.33654786     0.18589961
C      0.06960786    -0.00386612    -0.00735993
C      0.08983769    -0.81050351    -1.11271085
C      0.04598512    -2.16439461    -0.62610010
C      0.04747260    -3.38426377    -1.42205465
O      0.00954999    -4.51166818    -0.97344830
C      0.00125696    -2.11135275     0.75371161
N      0.01618036    -0.79270548     1.11572798
H      0.12895178     1.76984986    -0.67213516
H      0.13051761    -0.49427279    -2.14365008
H      0.08758893    -3.21177282    -2.52217730
H     -0.03907167    -2.90578426     1.47913391
H     -0.00759834    -0.42949655     2.05396913
      12
Molecule       4669 -1285.01640068   OC1=NC(C=O)=CN1
O      0.10581578     1.30737941     0.17228385
C      0.07212176    -0.02232257     0.02005858
N      0.09562213    -0.69434284    -1.09083623
C      0.03981052    -2.02694473    -0.69308023
C      0.04208906    -3.16582834    -1.60643072
O      0.09236446    -3.11036678    -2.81268398
C     -0.01592061    -2.11583703     0.67835721
N      0.00453362    -0.81653069     1.13155627
H      0.15158996     1.68368288    -0.71659093
H     -0.00877890    -4.14441982    -1.07349817
H     -0.06666993    -2.95801284     1.34836505
H     -0.02348335    -0.49795416     2.08585852
      15
Molecule       4670 -1582.96668169   CC1=CN(C=O)C=C1
C     -0.03032713     1.52915942     0.01147326
C      0.00385574     0.03220714     0.00742918
C     -0.03303031    -0.78695371    -1.08299981
N      0.01960728    -2.10975480    -0.64705451
C      0.00344948    -3.22947804    -1.46661542
O      0.04985120    -4.36412342    -1.06803548
C      0.09069335    -2.12048450     0.73991574
C      0.08274364    -0.82664297     1.16499438
H      0.86608371     1.94965981     0.48159937
H     -0.09135605     1.92728071    -1.00504338
H     -0.89255691     1.90926236     0.57136105
H     -0.09201133    -0.56195042    -2.13631197
H     -0.05749066    -2.95079559    -2.53428487
H      0.13890893    -3.06119583     1.26115995
H      0.12784264    -0.50071467     2.19390555
      14
Molecule       4671 -1468.99213684   CC1=CN(C=O)C=N1
C     -0.01269599     1.51187188     0.04702685
C      0.02187741     0.02285811    -0.03382318
C     -0.05907826    -0.78075375    -1.12970481
N      0.02307315    -2.09059393    -0.65564534
C     -0.01533609    -3.26414948    -1.40722021
O      0.06064324    -4.36607049    -0.93494489
C      0.15059622    -1.99351013     0.71907618
N      0.15315530    -0.75618198     1.11762632
H      0.90438170     1.89773183     0.50452776
H     -0.11926865     1.96016570    -0.94396176
H     -0.84788524     1.84808081     0.67045781
H     -0.16489595    -0.56952244    -2.18089325
H     -0.12361003    -3.05707921    -2.48673214
H      0.23373422    -2.87751539     1.33118635
      14
Molecule       4672 -1461.44006038   NC1=CN(C=O)C=C1
N      0.01133513     1.43055193     0.15414465
C     -0.00131775     0.03683598     0.04521464
C     -1.08452663    -0.79885828     0.02615075
N     -0.60765697    -2.11576841    -0.00246405
C     -1.39054314    -3.25734874    -0.02963348
O     -0.95692808    -4.38131326    -0.06541054
C      0.77692697    -2.09377745    -0.00834594
C      1.17881291    -0.79283112     0.02374629
H      0.78614494     1.86028974    -0.33315876
H     -0.85532160     1.86719124    -0.12949824
H     -2.14303171    -0.59752598     0.03602236
H     -2.46793274    -3.01151852    -0.01422640
H      1.32276355    -3.02120530    -0.03413864
H      2.20012759    -0.44192506     0.03873129
      13
Molecule       4673 -1349.73960984   NC1=CN(C=O)C=N1
N      0.03206824     1.40653296     0.15189829
C     -0.05022704     0.02659925     0.05384166
C     -1.14212184    -0.79523316     0.03629938
N     -0.61868735    -2.09694347     0.00078137
C     -1.32929940    -3.29264021    -0.03168134
O     -0.81668856    -4.38035810    -0.06486329
C      0.75305118    -1.96596495    -0.00180027
N      1.12352970    -0.71766906     0.02850165
H      0.92586096     1.75423025    -0.16704136
H     -0.73721026     1.91099767    -0.26378807
H     -2.20213530    -0.61156944     0.05312391
H     -2.42041248    -3.12129651    -0.02340363
H      1.39451775    -2.83200401    -0.02978247
      13
Molecule       4674 -1394.80106481   OC1=CN(C=O)C=C1
O      0.07374648     1.38744489    -0.10428218
C      0.06553873     0.03058741    -0.04514602
C      0.02909201    -0.79071285    -1.13461994
N      0.03273650    -2.10531408    -0.65778217
C      0.00210532    -3.24688872    -1.44609104
O      0.00527125    -4.37015287    -1.01289704
C      0.07186423    -2.09222767     0.72599693
C      0.09261289    -0.79139010     1.13566052
H      0.10103403     1.73734664     0.79092440
H      0.00118959    -0.57412546    -2.18849136
H     -0.02696438    -2.99747306    -2.52189356
H      0.08031331    -3.02326938     1.26606933
H      0.12375244    -0.44574226     2.15876873
      12
Molecule       4675 -1285.09797691   OC1=CN(C=O)C=N1
O      0.07211327     1.36490471    -0.04442391
C      0.06484084     0.02158703    -0.08125065
C      0.01363934    -0.77933001    -1.18231466
N      0.03055676    -2.08276919    -0.66573474
C     -0.00583425    -3.27582628    -1.38760400
O      0.01183306    -4.36506576    -0.88094640
C      0.09061765    -1.96719216     0.70552445
N      0.11232576    -0.71794766     1.08404215
H      0.11361397     1.61430231     0.88733675
H     -0.03131294    -0.57615477    -2.23688805
H     -0.05208103    -3.09563193    -2.47592353
H      0.11444743    -2.83893765     1.33897753
      15
Molecule       4676 -1605.35684706   CC1=CC=C(N1)C#C
C      0.00146112     1.48188310     0.10841147
C     -0.00183167    -0.00282776    -0.04509972
C     -0.04650028    -0.79637359    -1.17650121
C     -0.02491532    -2.14987551    -0.76458550
C      0.03275011    -2.16546074     0.62007344
N      0.04555719    -0.84399214     1.03361554
C      0.07393500    -3.23204020     1.53706544
C      0.10979457    -4.13448479     2.33652741
H      0.91228204     1.84439139     0.60103682
H     -0.05428643     1.95672742    -0.87352439
H     -0.85233083     1.83781006     0.69821979
H     -0.09003707    -0.43055814    -2.19133516
H     -0.04852126    -3.02626191    -1.39283702
H      0.08470319    -0.55891643     1.99754134
H      0.14089164    -4.93771411     3.02997836
      14
Molecule       4677 -1522.11269592   CC1=CC=C(N1)C#N
C     -0.00086867     1.48604710     0.09260396
C     -0.00197556    -0.00044051    -0.04332241
C     -0.05183284    -0.80539092    -1.16899508
C     -0.02739731    -2.15288934    -0.74751018
C      0.03725215    -2.14890021     0.63588117
N      0.05173029    -0.82680076     1.04287861
C      0.08424895    -3.21081790     1.56145603
N      0.12351005    -4.07321194     2.33646049
H      0.90583890     1.85111606     0.58943338
H     -0.04805245     1.94885656    -0.89507126
H     -0.86048366     1.84498632     0.67093428
H     -0.10065648    -0.44896484    -2.18642174
H     -0.05319516    -3.03616061    -1.36560249
H      0.09555986    -0.53009475     2.00352737
      14
Molecule       4678 -1533.53399576   CC1=CC=C(O1)C#C
C      0.14248253     1.44257265     0.06080835
C     -0.06137204    -0.02734012    -0.01467937
C     -1.16586905    -0.81275433    -0.17377290
C     -0.71073711    -2.16329167    -0.16659309
C      0.64671171    -2.11516470    -0.00302026
O      1.04848585    -0.80415558     0.09057602
C      1.63025930    -3.11434030     0.07950417
C      2.46515168    -3.98046640     0.14891137
H      0.80542543     1.79561885    -0.73706879
H     -0.81643232     1.95585677    -0.03640062
H      0.59529312     1.73483608     1.01490013
H     -2.18144119    -0.46552174    -0.28275166
H     -1.30028896    -3.06034312    -0.26814261
H      3.20017802    -4.74411356     0.21000126
      13
Molecule       4679 -1448.68718544   CC1=CC=C(O1)C#N
C      0.13296729     1.44068968     0.04977407
C     -0.06434590    -0.03024268    -0.01028730
C     -1.16275296    -0.82241284    -0.19253405
C     -0.70700255    -2.17009718    -0.15143214
C      0.64275107    -2.10690480     0.05379986
O      1.04303396    -0.80057232     0.14114082
C      1.62665404    -3.10840716     0.18188696
N      2.41992835    -3.94719423     0.28450904
H      0.82032895     1.78062230    -0.73234237
H     -0.82345176     1.94937116    -0.08485560
H      0.55557592     1.74488258     1.01341879
H     -2.17520039    -0.48073203    -0.33842604
H     -1.28923400    -3.07133913    -0.25792022
      14
Molecule       4680 -1490.49312128   CC1=CN=C(N1)C#C
C      0.00472553     1.49513939     0.10138663
C     -0.00212380     0.01116693    -0.03528511
C     -0.05623507    -0.81903158    -1.13308683
N     -0.03745658    -2.13651473    -0.76705546
C      0.02807401    -2.13309164     0.55406358
N      0.05139352    -0.84540251     1.03724649
C      0.07111278    -3.25367353     1.41328285
C      0.10911190    -4.18801701     2.17188908
H      0.91718277     1.86068740     0.58784758
H     -0.05073906     1.95626651    -0.88721042
H     -0.84827949     1.85961872     0.68645792
H     -0.10796598    -0.52556346    -2.17137560
H      0.09939479    -0.58766294     2.00950596
H      0.14191743    -5.02334363     2.82693747
      13
Molecule       4681 -1405.49257114   CC1=CN=C(N1)C#N
C      0.00268884     1.49805330     0.08709828
C     -0.00317320     0.01285884    -0.03555541
C     -0.06208763    -0.82724216    -1.12893765
N     -0.04094857    -2.13931275    -0.75265922
C      0.03052627    -2.11819914     0.56501863
N      0.05582134    -0.83134128     1.04343551
C      0.07821555    -3.23859923     1.43272464
N      0.11916340    -4.12361922     2.17852804
H      0.91459242     1.86494304     0.57217263
H     -0.05108618     1.94943417    -0.90569580
H     -0.85212622     1.86405003     0.66745640
H     -0.11866514    -0.54237079    -2.16887631
H      0.10825904    -0.56390176     2.01351839
      13
Molecule       4682 -1419.18733779   CC1=CN=C(O1)C#C
C      0.13595030     1.45294631     0.08294381
C     -0.05032503    -0.01412952    -0.03016181
C     -1.11271822    -0.83326499    -0.25298157
N     -0.69751346    -2.15051746    -0.25807200
C      0.58447887    -2.08624680    -0.04125715
O      1.05057772    -0.81013716     0.10806714
C      1.51434325    -3.14150087     0.05414574
C      2.31006943    -4.03981650     0.13586421
H      0.82953895     1.82756555    -0.67781423
H     -0.82381411     1.95718127    -0.04848003
H      0.54014145     1.73016957     1.06269054
H     -2.14532786    -0.56334331    -0.40936781
H      3.00777270    -4.83751754     0.20712935
      12
Molecule       4683 -1332.25531350   CC1=CN=C(O1)C#N
C      0.13262123     1.45207507     0.07975041
C     -0.05410444    -0.01510043    -0.02223387
C     -1.11359929    -0.83588643    -0.26808575
N     -0.70102256    -2.15214476    -0.24522690
C      0.57022128    -2.07958886     0.00914014
O      1.03944988    -0.81143163     0.15830825
C      1.49622570    -3.14478878     0.14470099
N      2.25639063    -4.00976420     0.25641384
H      0.85073671     1.81313057    -0.66400021
H     -0.82115470     1.95663454    -0.08663218
H      0.50790313     1.73644441     1.06844970
H     -2.14028956    -0.56701688    -0.45890548
      14
Molecule       4684 -1493.42233548   CC1=NC=C(N1)C#C
C      0.00156461     1.47673294     0.06872994
C     -0.00251930    -0.01160818    -0.02801095
N     -0.06006153    -0.71358480    -1.14514234
C     -0.04050656    -2.02756062    -0.76676497
C      0.03013930    -2.14458953     0.60653279
N      0.05335429    -0.83148560     1.05880411
C      0.07467863    -3.25438543     1.46815930
C      0.11308733    -4.20180484     2.21253802
H      0.90720985     1.85027465     0.56009891
H     -0.04073821     1.89023593    -0.93934428
H     -0.86017048     1.85023512     0.63372420
H     -0.07736102    -2.83054403    -1.48647261
H      0.10304182    -0.55548701     2.02562461
H      0.14646451    -5.04320411     2.85902797
      13
Molecule       4685 -1409.08757289   CC1=NC=C(N1)C#N
C     -0.00139598     1.47661301     0.05789556
C     -0.00357290    -0.01206693    -0.02650328
N     -0.06146688    -0.72301862    -1.14051165
C     -0.03899527    -2.03188666    -0.75821673
C      0.03381978    -2.13360321     0.61563907
N      0.05572443    -0.82178677     1.06540267
C      0.08139947    -3.24353363     1.48175592
N      0.12104256    -4.15027652     2.20330152
H      0.91022992     1.85267417     0.53509371
H     -0.05736842     1.88188096    -0.95258243
H     -0.85662409     1.84980589     0.63190673
H     -0.07547949    -2.84059266    -1.47145317
H      0.10648092    -0.53717802     2.03028825
      13
Molecule       4686 -1422.25899664   CC1=NC=C(O1)C#C
C      0.01036686     1.43518596     0.14087591
C     -0.01746587    -0.03789650    -0.04488843
N     -0.12542736    -0.70995212    -1.15245123
C     -0.09854738    -2.03412358    -0.76227501
C      0.02722807    -2.11043524     0.59292570
O      0.08014761    -0.81310225     1.06148165
C      0.10504680    -3.16924844     1.50880921
C      0.17042210    -4.09153657     2.28075612
H      0.94370753     1.75257368     0.61704004
H     -0.07666315     1.91594425    -0.83344018
H     -0.81471181     1.76525549     0.78032092
H     -0.17024003    -2.84472148    -1.46934300
H      0.22805583    -4.90460087     2.96143629
      12
Molecule       4687 -1336.17850270   CC1=NC=C(O1)C#N
C      0.00101873     1.43194374     0.13395263
C     -0.01707774    -0.04068096    -0.04803074
N     -0.14395363    -0.71853195    -1.15201596
C     -0.09606638    -2.03956199    -0.76407859
C      0.06095275    -2.10325633     0.58740821
O      0.11296748    -0.81265675     1.05710772
C      0.16960413    -3.16638353     1.50413796
N      0.25694124    -4.05689354     2.24009307
H      0.94245701     1.75613349     0.58834547
H     -0.11330514     1.90973276    -0.83871229
H     -0.81208769     1.75243879     0.79276581
H     -0.17599682    -2.85345286    -1.46666554
      14
Molecule       4688 -1483.55412158   NC1=CC=C(N1)C#C
N      0.15771604     1.38266489     0.13576965
C     -0.01219059    -0.00465422     0.02852268
C     -1.14675810    -0.79517019    -0.01325425
C     -0.71872822    -2.14602154    -0.02962328
C      0.66472931    -2.15959140    -0.00897519
N      1.07500943    -0.82918087     0.02920392
C      1.58799508    -3.21840591    -0.02625799
C      2.39511481    -4.11555543    -0.03566640
H      0.68805079     1.77782299    -0.63436940
H     -0.73613453     1.85434837     0.18323729
H     -2.16316104    -0.43388666    -0.04548909
H     -1.34300193    -3.02445215    -0.07450055
H      2.02695911    -0.53052602     0.15528326
H      3.09460704    -4.91354760    -0.04717675
      13
Molecule       4689 -1400.83519586   NC1=CC=C(N1)C#N
N      0.12792138     1.37863851     0.14409391
C     -0.01437374    -0.00372692     0.03261935
C     -1.14437188    -0.80676046    -0.00593361
C     -0.70629424    -2.15017797    -0.02393026
C      0.67638190    -2.14614711    -0.00542584
N      1.08088434    -0.81369432     0.03030433
C      1.60578164    -3.20102203    -0.03027575
N      2.38692665    -4.05988391    -0.04761407
H      0.76618101     1.78063300    -0.53300521
H     -0.76268437     1.85366303     0.08751423
H     -2.16407722    -0.45582161    -0.03294638
H     -1.32201385    -3.03447486    -0.06859001
H      2.03154995    -0.50722702     0.15030219
      13
Molecule       4690 -1413.59748344   NC1=CC=C(O1)C#C
N      0.15887368     1.32857841     0.16678723
C     -0.05374872    -0.03070676     0.05102520
C     -1.18408372    -0.80357098     0.00798132
C     -0.72289804    -2.15176978    -0.02259537
C      0.64291453    -2.12030972     0.00053236
O      1.05659166    -0.79223056     0.04738496
C      1.63060408    -3.11212052    -0.01751820
C      2.47420894    -3.97416970    -0.03360005
H      1.04925987     1.62817294    -0.20754058
H     -0.60324312     1.89048425    -0.18364408
H     -2.20373031    -0.45439459     0.00191645
H     -1.32467797    -3.04601622    -0.06114911
H      3.21457425    -4.73457496    -0.04791811
      12
Molecule       4691 -1329.60847856   NC1=CC=C(O1)C#N
N      0.13902463     1.32140945     0.16704587
C     -0.05947736    -0.03225466     0.05435891
C     -1.18700705    -0.81632540     0.01631943
C     -0.71907191    -2.15712569    -0.01976079
C      0.64641067    -2.10909607    -0.00202593
O      1.05585962    -0.78501203     0.04347506
C      1.63990227    -3.10031152    -0.02667582
N      2.44793916    -3.93307578    -0.04936535
H      1.03888742     1.63996362    -0.16389842
H     -0.62486605     1.88960960    -0.16632185
H     -2.20895818    -0.47492312     0.01761369
H     -1.31317625    -3.05658497    -0.05662088
      13
Molecule       4692 -1368.21537113   NC1=CN=C(N1)C#C
N      0.16030934     1.39723966     0.14054497
C     -0.00042443     0.01221705     0.02371814
C     -1.10133657    -0.81556809    -0.03998528
N     -0.71938316    -2.13027607    -0.05528556
C      0.60040239    -2.12454076    -0.01145291
N      1.08005030    -0.82981085     0.04296463
C      1.46608352    -3.23868438    -0.02670460
C      2.23242180    -4.16807138    -0.03295294
H      0.66566996     1.80707929    -0.63884127
H     -0.73610897     1.86047970     0.21893967
H     -2.14113747    -0.52670106    -0.07598203
H      2.04229334    -0.55716895     0.15774920
H      2.89352141    -4.99888082    -0.04003687
      12
Molecule       4693 -1283.70553339   NC1=CN=C(N1)C#N
N      0.13271930     1.39114006     0.14889513
C     -0.00439738     0.01168365     0.02834687
C     -1.10375338    -0.82622242    -0.03208702
N     -0.71260561    -2.13395571    -0.05116638
C      0.60423689    -2.11437316    -0.01071302
N      1.08153683    -0.81903680     0.04345247
C      1.47667260    -3.22813998    -0.03421250
N      2.22846496    -4.10994091    -0.04844452
H      0.74109484     1.80767535    -0.54698182
H     -0.76323693     1.85992004     0.13326216
H     -2.14517679    -0.54447960    -0.06377468
H      2.04391117    -0.54139425     0.15042308
      12
Molecule       4694 -1298.52165947   NC1=CN=C(O1)C#C
N      0.16894041     1.33870652     0.17457523
C     -0.03864549    -0.01716456     0.04722624
C     -1.13931101    -0.82511847    -0.01537724
N     -0.72152056    -2.14071894    -0.04472061
C      0.57492894    -2.09301829    -0.00388321
O      1.06428125    -0.79862146     0.05622487
C      1.51185731    -3.14077169    -0.01826877
C      2.31891801    -4.03396259    -0.02976253
H      1.03944413     1.65748862    -0.22960207
H     -0.61363796     1.89916927    -0.13055938
H     -2.18116566    -0.55095475    -0.03980814
H      3.02461668    -4.82740973    -0.04018294
      11
Molecule       4695 -1212.45873579   NC1=CN=C(O1)C#N
N      0.14657772     1.33049502     0.17225587
C     -0.04893872    -0.01933823     0.05153894
C     -1.14910465    -0.83752489    -0.00282703
N     -0.72372554    -2.14532533    -0.03674712
C      0.57089653    -2.08387050    -0.00540837
O      1.05735314    -0.79435331     0.05063201
C      1.51311497    -3.13502346    -0.02760979
N      2.29316605    -3.99105247    -0.04663254
H      1.03352141     1.66490151    -0.17711039
H     -0.63292301     1.89930914    -0.12185264
H     -2.19253830    -0.56997939    -0.01785077
      12
Molecule       4696 -1290.92314731   NC1=NC=C(N1)C#N
N      0.05194187     1.35290668     0.13791606
C     -0.00937827    -0.02057855     0.03617440
N     -1.12402791    -0.73175667     0.02565791
C     -0.72206440    -2.03705207     0.00278615
C      0.65077168    -2.13270462    -0.01217379
N      1.09776161    -0.80646539     0.00935736
C      1.52560076    -3.23169845    -0.05479064
N      2.25840634    -4.13089576    -0.08778023
H      0.75891274     1.80242539    -0.42749999
H     -0.85895371     1.77008780     0.00320599
H     -1.43060669    -2.85054478    -0.01576115
H      2.05747735    -0.51365156     0.08833285
      12
Molecule       4697 -1305.41610600   NC1=NC=C(O1)C#C
N      0.12114209     1.30769089     0.14579973
C     -0.03221902    -0.04481008     0.04548925
N     -1.14858857    -0.71735565     0.00852076
C     -0.73098428    -2.03430198    -0.01611577
C      0.62794259    -2.10638805     0.00109490
O      1.09025736    -0.78608984     0.04255652
C      1.56199344    -3.14680700    -0.01782949
C      2.35665946    -4.05322618    -0.03467889
H      0.98911545     1.67816884    -0.20991646
H     -0.70012812     1.83136412    -0.11525453
H     -1.43183228    -2.85323020    -0.04903084
H      3.05471515    -4.85307122    -0.04913032
      11
Molecule       4698 -1220.26369857   NC1=NC=C(O1)C#N
N      0.11039348     1.29617074     0.14667756
C     -0.03425438    -0.04861222     0.05047959
N     -1.15074356    -0.72912667     0.01637749
C     -0.73270625    -2.03940637    -0.01314547
C      0.62719064    -2.10030365    -0.00168797
O      1.09048447    -0.78671908     0.04111634
C      1.56252977    -3.14534739    -0.02778146
N      2.32081839    -4.02275749    -0.05090826
H      0.99058539     1.68553133    -0.15091382
H     -0.71181504     1.83179254    -0.08111073
H     -1.42924242    -2.86234948    -0.04481476
      13
Molecule       4699 -1418.24293604   OC1=CC=C(N1)C#C
O      0.08255748     1.31777898     0.25194812
C      0.06740966    -0.01308013     0.00760183
C      0.05987991    -0.75983770    -1.15311452
C      0.04367147    -2.12227658    -0.75348790
C      0.04179859    -2.17260805     0.62838259
N      0.05665970    -0.85094785     1.07512843
C      0.02839488    -3.25536761     1.52296007
C      0.01698669    -4.17417736     2.30503876
H      0.08915561     1.78220853    -0.59054332
H      0.06533672    -0.37280764    -2.16010295
H      0.03429401    -2.98409498    -1.40170260
H      0.05905316    -0.55962027     2.03753356
H      0.00686033    -4.99058436     2.98303849
      12
Molecule       4700 -1335.17511506   OC1=CC=C(N1)C#N
O      0.08528692     1.31691851     0.23579868
C      0.06893827    -0.01164214     0.00648298
C      0.06298587    -0.77087798    -1.15007499
C      0.04382193    -2.12603570    -0.74172828
C      0.03914433    -2.15804718     0.64069944
N      0.05462919    -0.83679039     1.08159830
C      0.02226119    -3.23972030     1.53963616
N      0.00834464    -4.12318469     2.29235708
H      0.09512183     1.77871681    -0.60858087
H      0.07128359    -0.39286960    -2.16010359
H      0.03457379    -2.99460232    -1.38064493
H      0.05508780    -0.53400197     2.04111297
      12
Molecule       4701 -1302.23651552   OC1=CN=C(N1)C#C
O      0.08224729     1.33155255     0.25022181
C      0.06752704     0.00245342     0.01289855
C      0.06017032    -0.78514857    -1.11568372
N      0.04454246    -2.10910263    -0.75822129
C      0.04229487    -2.13639414     0.56085248
N      0.05610255    -0.85070954     1.07520304
C      0.02805815    -3.27098870     1.39884203
C      0.01610265    -4.21805119     2.14301614
H      0.09011271     1.79531853    -0.59311415
H      0.06528370    -0.47201840    -2.14859075
H      0.05774101    -0.58512184     2.04636151
H      0.00544550    -5.06397203     2.78479576
      12
Molecule       4702 -1310.84531793   OC1=NC=C(N1)C#C
O      0.07453061     1.30542313     0.19743809
C      0.06729455    -0.02369506     0.03107554
N      0.07594926    -0.67056719    -1.10887097
C      0.06260101    -1.99973415    -0.75361476
C      0.04600115    -2.15219054     0.61407079
N      0.04929423    -0.83983602     1.10775587
C      0.02870950    -3.28131577     1.44791488
C      0.01375870    -4.24385061     2.17404437
H      0.08755427     1.68970938    -0.68869184
H      0.06567369    -2.78336141    -1.49458342
H      0.03987387    -0.56359745     2.07497258
H      0.00065198    -5.09836136     2.80371354
      11
Molecule       4703 -1226.51934046   OC1=NC=C(N1)C#N
O      0.07818931     1.30179612     0.18499289
C      0.06867949    -0.02350933     0.02945558
N      0.08007000    -0.68108009    -1.10830318
C      0.06280712    -2.00304005    -0.74872500
C      0.04068872    -2.14094929     0.62071647
N      0.04502122    -0.83065635     1.11170516
C      0.01782027    -3.27220624     1.45608637
N     -0.00110534    -4.19832910     2.15413574
H      0.09506020     1.68655942    -0.70133460
H      0.06690442    -2.79300928    -1.48303999
H      0.03294165    -0.54621440     2.07724896
      11
Molecule       4704 -1238.65913865   OC1=NC=C(O1)C#C
O     -0.17148933     1.25384244     0.01182454
C      0.04335408    -0.05505419     0.00268254
N      1.17860857    -0.68384971    -0.00698598
C      0.79819981    -2.01675946    -0.01338168
C     -0.55901178    -2.11954435    -0.00679528
O     -1.05543406    -0.81192615     0.00363207
C     -1.46615550    -3.18486988    -0.00861632
C     -2.23606364    -4.11170660    -0.01032500
H      0.69584077     1.67991906     0.01023242
H      1.52053664    -2.81680690    -0.02209414
H     -2.91441570    -4.92852751    -0.01184873
      15
Molecule       4705 -1582.23061309   CC1=CC=C(N1)C=O
C     -0.00418178     1.49942678     0.09609038
C     -0.00268552     0.01349121    -0.05067324
C     -0.05304411    -0.78278140    -1.18970218
C     -0.02632769    -2.12874076    -0.78022801
C      0.03999116    -2.14431897     0.60698095
N      0.05277938    -0.82346852     1.02236311
C      0.09086027    -3.24163242     1.54677778
O      0.08323848    -4.41951346     1.25349013
H      0.89923570     1.86144183     0.60144226
H     -0.04645985     1.97101449    -0.88765299
H     -0.86733554     1.85264982     0.67304858
H     -0.10331482    -0.41042437    -2.20182175
H     -0.05111671    -3.01140950    -1.39961917
H      0.09711215    -0.52870539     1.98422685
H      0.14042837    -2.91876916     2.61630961
      14
Molecule       4706 -1510.09777211   CC1=CC=C(O1)C=O
C      0.11029647     1.45577830     0.04067314
C     -0.06142060    -0.01856663    -0.01806810
C     -1.15674471    -0.82516504    -0.18323510
C     -0.67610827    -2.16084136    -0.15203752
C      0.68098590    -2.08244336     0.03012966
O      1.05532704    -0.76969856     0.11188631
C      1.68623021    -3.12224981     0.13830765
O      2.87406879    -2.94841000     0.30033005
H      0.78003503     1.80653244    -0.75195703
H     -0.85572982     1.95051008    -0.07626676
H      0.54662864     1.76407813     0.99691834
H     -2.17529488    -0.49375152    -0.31037617
H     -1.24906588    -3.07040920    -0.25032004
H      1.24636390    -4.14098478     0.05504691
      14
Molecule       4707 -1464.58576535   CC1=CN=C(N1)C=O
C     -0.00299544     1.50150837     0.10083290
C     -0.00340454     0.01751543    -0.03780205
C     -0.06009650    -0.81082729    -1.14707490
N     -0.03498955    -2.12160877    -0.78999658
C      0.03688829    -2.12895113     0.53149165
N      0.05788971    -0.84166391     1.02263462
C      0.09115756    -3.27611051     1.43504488
O      0.07839018    -4.43700238     1.10525947
H      0.90414332     1.86659935     0.59655599
H     -0.05119166     1.96480439    -0.88685048
H     -0.86279881     1.85942135     0.67932865
H     -0.11754234    -0.50541734    -2.18201325
H      0.10958512    -0.57975146     1.99456375
H      0.14851826    -2.97925109     2.51092774
      13
Molecule       4708 -1393.45819454   CC1=CN=C(O1)C=O
C      0.15045066     1.45680059     0.06406777
C     -0.05613027    -0.00870823    -0.03061813
C     -1.13852993    -0.81335670    -0.25069901
N     -0.74984258    -2.13152141    -0.23637347
C      0.53119221    -2.09167028    -0.01262410
O      1.02094677    -0.82184622     0.12340312
C      1.51046648    -3.17958498     0.11345008
O      1.24276888    -4.35150523     0.01984184
H      0.85528177     1.80887751    -0.69682962
H     -0.80013641     1.97410582    -0.08053145
H      0.55269013     1.73925013     1.04292258
H     -2.16385046    -0.52122784    -0.41672245
H      2.54026550    -2.81246603     0.30684989
      14
Molecule       4709 -1468.70724754   CC1=NC=C(N1)C=O
C     -0.00667469     1.49049678     0.06190373
C     -0.00461759     0.00237166    -0.03091011
N     -0.06481787    -0.69882260    -1.15708685
C     -0.03794829    -2.00714377    -0.78234989
C      0.04052930    -2.12825682     0.59284142
N      0.06031173    -0.81681375     1.04914643
C      0.09566551    -3.27942340     1.47124571
O      0.08006750    -4.43387508     1.10154346
H      0.90228449     1.86742429     0.54391290
H     -0.06084019     1.90152222    -0.94638436
H     -0.86459300     1.85923080     0.63522076
H     -0.07484816    -2.81185861    -1.50040253
H      0.11358123    -0.53009057     2.01344973
H      0.15603647    -3.02511505     2.55681975
      13
Molecule       4710 -1397.67505818   CC1=NC=C(O1)C=O
C     -0.00487925     1.44327407     0.11107153
C     -0.02045972    -0.03219967    -0.04560123
N     -0.13104160    -0.72284573    -1.14812303
C     -0.08818872    -2.03467923    -0.73392891
C      0.04842757    -2.08390291     0.62387531
O      0.09198358    -0.78577931     1.06751435
C      0.14255632    -3.18844136     1.56189076
O      0.26185347    -3.08445246     2.76142220
H      0.92905017     1.77436174     0.57616936
H     -0.10444247     1.90645891    -0.87014428
H     -0.82679797     1.77362279     0.75410827
H     -0.15746542    -2.85674912    -1.43009081
H      0.09269798    -4.17708189     1.05605891
      14
Molecule       4711 -1461.46955332   NC1=CC=C(N1)C=O
N      0.11790409     1.38650167     0.14330090
C     -0.02491952     0.00560601     0.03448903
C     -1.16830953    -0.78959138     0.00146815
C     -0.74162770    -2.13037778    -0.01859835
C      0.64540079    -2.14619271    -0.00472266
N      1.05794598    -0.81325712     0.02803255
C      1.58615709    -3.23569435    -0.03107111
O      1.29988182    -4.41774307    -0.04918811
H      0.79847601     1.78374154    -0.49341922
H     -0.76425012     1.86901615     0.04041622
H     -2.18329891    -0.42314737    -0.01963590
H     -1.35830601    -3.01457251    -0.05919960
H      2.01164715    -0.50982932     0.13568986
H      2.65562341    -2.90727934    -0.03267947
      13
Molecule       4712 -1392.08645884   NC1=CC=C(O1)C=O
N      0.10673819     1.33042884     0.15052647
C     -0.06350041    -0.02452292     0.04916165
C     -1.18531511    -0.82610873     0.01652162
C     -0.69266254    -2.15275795    -0.01380015
C      0.67815345    -2.08797867    -0.00009579
O      1.05882734    -0.75644439     0.03861798
C      1.68761553    -3.11348164    -0.02514455
O      2.89024333    -2.94078847    -0.01722353
H      1.01028024     1.66623851    -0.15050217
H     -0.66316639     1.89022917    -0.18112095
H     -2.21120944    -0.49592997     0.01948117
H     -1.27423053    -3.06205855    -0.04472499
H      1.24049317    -4.13292659    -0.05499121
      13
Molecule       4713 -1343.14950539   NC1=CN=C(N1)C=O
N      0.13417728     1.39854051     0.14651317
C     -0.01350889     0.02037678     0.03053047
C     -1.13035927    -0.80465706    -0.01972328
N     -0.75991713    -2.11096832    -0.04123577
C      0.56143156    -2.12204694    -0.01150964
N      1.05348467    -0.82531476     0.03685211
C      1.46577753    -3.26242924    -0.03712323
O      1.14256717    -4.42690504    -0.06578191
H      0.77209586     1.80598133    -0.52749633
H     -0.75478530     1.87832652     0.10056650
H     -2.16670856    -0.50082019    -0.04340180
H      2.01945559    -0.55504711     0.13157292
H      2.54243581    -2.96083514    -0.02485077
      12
Molecule       4714 -1274.05757531   NC1=CN=C(O1)C=O
N      0.15746377     1.34112032     0.15859889
C     -0.05516020    -0.00728079     0.04725457
C     -1.17568785    -0.80584223     0.00140012
N     -0.77916769    -2.11587942    -0.02814617
C      0.52030694    -2.09292794    -0.00234377
O      1.02860250    -0.80121044     0.04576296
C      1.50526148    -3.16827084    -0.01956430
O      1.23948814    -4.34670798    -0.06191716
H      1.04819195     1.66270128    -0.19263378
H     -0.61530285     1.91893742    -0.13547920
H     -2.21254986    -0.51095907    -0.01090512
H      2.55053460    -2.79253247     0.01115151
      12
Molecule       4715 -1282.66449519   NC1=NC=C(O1)C=O
N      0.07935078     1.30765905     0.12842837
C     -0.03560278    -0.03855379     0.04401999
N     -1.14740995    -0.73691570     0.01710243
C     -0.70049337    -2.03452556    -0.00791053
C      0.66502178    -2.07687616    -0.00043094
O      1.09701240    -0.75426596     0.03379119
C      1.61879306    -3.15741778    -0.02677269
O      2.82654892    -3.04293789    -0.02501334
H      0.95875055     1.71525695    -0.14473336
H     -0.75150402     1.83071015    -0.09477089
H     -1.38587542    -2.86867555    -0.03342152
H      1.12031333    -4.15172672    -0.05078924
      13
Molecule       4716 -1396.02721831   OC1=CC=C(N1)C=O
O      0.07863459     1.32534891     0.23908250
C      0.06759246    -0.00234608     0.00308535
C      0.07099977    -0.75110538    -1.16718131
C      0.05377891    -2.10433495    -0.77277248
C      0.04083291    -2.15794304     0.61314335
N      0.04969282    -0.83772867     1.06464468
C      0.02160247    -3.27801580     1.52020182
O      0.01308028    -4.44829645     1.19187175
H      0.09019370     1.79059287    -0.60331481
H      0.08416080    -0.35589456    -2.17125451
H      0.05092768    -2.97256453    -1.41284380
H      0.04399691    -0.53844758     2.02578365
H      0.01482380    -2.98600139     2.59928626
      12
Molecule       4717 -1286.82300044   OC1=NC=C(N1)C=O
O      0.07525441     1.31684582     0.19048958
C      0.06912910    -0.00864576     0.03005280
N      0.09115330    -0.65545674    -1.11889686
C      0.07305172    -1.97666861    -0.76802088
C      0.03999588    -2.13479092     0.60276323
N      0.03802440    -0.82457269     1.10081684
C      0.01171526    -3.31014738     1.44405798
O      0.01281329    -4.45304540     1.03615283
H      0.09885014     1.70205484    -0.69560594
H      0.08441513    -2.76336575    -1.50609398
H      0.01759906    -0.53720732     2.06539165
H     -0.01209005    -3.09035091     2.53829829
      15
Molecule       4718 -1603.75795293   CC1=CNC(=C1)C#C
C     -0.00064868     1.53814431    -0.02433873
C      0.00314955     0.03915488     0.01464827
C     -0.04877444    -0.80993227    -1.07399607
N     -0.02632562    -2.09937688    -0.62255009
C      0.04031324    -2.11020758     0.75675618
C      0.05975392    -0.78619340     1.16829437
C      0.07655350    -3.31161016     1.48976287
C      0.10696378    -4.34914035     2.10354463
H      0.89818730     1.95796114     0.44164340
H     -0.04055377     1.90587492    -1.05381404
H     -0.86252883     1.95561328     0.50889426
H     -0.09970607    -0.58949615    -2.12881773
H     -0.05293535    -2.92690990    -1.19212111
H      0.10945396    -0.46009898     2.19590529
H      0.13429353    -5.25589846     2.65453478
      14
Molecule       4719 -1520.31864635   CC1=CNC(=C1)C#N
C     -0.00152003     1.53022874    -0.00565371
C      0.00177698     0.03077494     0.01589537
C     -0.04835311    -0.80750178    -1.08353502
N     -0.02422319    -2.10103658    -0.65326862
C      0.04065881    -2.12196065     0.72420713
C      0.05772019    -0.80630985     1.15850593
C      0.07766280    -3.33197925     1.44814703
N      0.10758032    -4.33407364     2.03130630
H      0.91056539     1.94218128     0.44022870
H     -0.06939598     1.90899761    -1.02922342
H     -0.84832986     1.93943178     0.55612649
H     -0.09906563    -0.57346810    -2.13540592
H     -0.05025765    -2.91983433    -1.23633702
H      0.10554715    -0.49533521     2.19068718
      14
Molecule       4720 -1490.64372356   CC1=CNC(=N1)C#C
C      0.03124111     1.50816352     0.01884323
C      0.00460041     0.01459688    -0.02079072
C     -0.13290016    -0.80992298    -1.11479896
N     -0.09569074    -2.08998894    -0.62427348
C      0.06126306    -2.00204251     0.73490159
N      0.12415438    -0.73739430     1.12044754
C      0.13813253    -3.15061541     1.55476974
C      0.20017401    -4.14837636     2.22563530
H      0.97192151     1.87237766     0.44490484
H     -0.07706211     1.93082451    -0.98365740
H     -0.77804968     1.89828382     0.64487183
H     -0.25024808    -0.60445300    -2.16605993
H     -0.16882081    -2.94340083    -1.15235832
H      0.25677878    -5.01795161     2.83245257
      13
Molecule       4721 -1405.48315850   CC1=CNC(=N1)C#N
C      0.01593664     1.50544947     0.02638174
C      0.00993491     0.01231309    -0.02148773
C     -0.13966013    -0.81100018    -1.11836700
N     -0.07403708    -2.09189042    -0.64143657
C      0.11073295    -2.00286321     0.71169149
N      0.16471546    -0.74495561     1.10991242
C      0.22265201    -3.15721665     1.52881523
N      0.30901768    -4.12464011     2.15916886
H      0.96046908     1.87887204     0.43453496
H     -0.11981513     1.93125270    -0.97101364
H     -0.78560567     1.87827125     0.67191825
H     -0.28254106    -0.60034157    -2.16540838
H     -0.14704267    -2.94222431    -1.17604334
      14
Molecule       4722 -1530.62360685   CC1=COC(=C1)C#C
C      0.00137414     1.53576253    -0.04174022
C      0.00073132     0.03943515     0.01148647
C     -0.06184779    -0.82639240    -1.03953497
O     -0.04121466    -2.11654975    -0.62468868
C      0.03751679    -2.09001141     0.74310473
C      0.06556496    -0.79186417     1.17472677
C      0.07377021    -3.31759989     1.42660252
C      0.10556417    -4.36284938     2.02469351
H      0.91093213     1.95215598     0.40515234
H     -0.05700481     1.89365501    -1.07323880
H     -0.84895118     1.95651013     0.50626674
H     -0.12280776    -0.67949837    -2.10605267
H      0.12553380    -0.47313349     2.20375681
H      0.13356876    -5.28423959     2.55153144
      13
Molecule       4723 -1445.49065220   CC1=COC(=C1)C#N
C     -0.00045301     1.53314937    -0.03018393
C      0.00072089     0.03631339     0.01501721
C     -0.06009685    -0.82722428    -1.04004903
O     -0.03821003    -2.11785657    -0.63323832
C      0.03921498    -2.09025752     0.72919798
C      0.06592761    -0.79843754     1.17459403
C      0.07688678    -3.32385849     1.41353459
N      0.10908892    -4.32421676     1.99727085
H      0.90866342     1.94571281     0.41994364
H     -0.05829829     1.89531744    -1.05978608
H     -0.85231312     1.94734845     0.51944856
H     -0.12055797    -0.67604049    -2.10592225
H      0.12491531    -0.48646893     2.20569880
      13
Molecule       4724 -1417.99130474   CC1=COC(=N1)C#C
C      0.01335078     1.50405465     0.00698963
C      0.00000167     0.01337691    -0.02621465
C     -0.07821090    -0.83192774    -1.08734795
O     -0.05664458    -2.11436546    -0.62799418
C      0.03590711    -1.98418405     0.72474878
N      0.07273849    -0.74760143     1.13100793
C      0.07958421    -3.16269229     1.49855123
C      0.11662007    -4.16991326     2.15458308
H      0.93067580     1.87414991     0.47603262
H     -0.05096301     1.92052419    -1.00135021
H     -0.82780079     1.88727727     0.59356617
H     -0.14951742    -0.70535446    -2.15416796
H      0.14967135    -5.05599147     2.73971863
      12
Molecule       4725 -1330.80451161   CC1=COC(=N1)C#N
C      0.02023348     1.50565581     0.00997149
C     -0.00011483     0.01553400    -0.02478519
C     -0.13024368    -0.83133045    -1.08260922
O     -0.09257605    -2.11331655    -0.62705852
C      0.06187015    -1.97803793     0.71298720
N      0.12294886    -0.74837102     1.12587474
C      0.13759470    -3.16206262     1.49149511
N      0.19911324    -4.12822253     2.12449944
H      0.96028961     1.86979036     0.43583128
H     -0.09001231     1.92292098    -0.99366812
H     -0.79142423     1.88888282     0.63607457
H     -0.24999250    -0.70475880    -2.14503640
      14
Molecule       4726 -1481.09428446   NC1=CNC(=C1)C#C
N     -0.03690127     1.44536253     0.15582337
C      0.00771345     0.04317640     0.04628772
C     -1.07241071    -0.82261503     0.01398880
N     -0.58322571    -2.10526946    -0.00985301
C      0.79139562    -2.08523047    -0.00082784
C      1.18110360    -0.75179988     0.03719630
C      1.55418002    -3.26757637    -0.02678044
C      2.19465692    -4.28927280    -0.05058164
H      0.74721651     1.88894013    -0.30516581
H     -0.89385048     1.83736258    -0.21306369
H     -2.13217523    -0.62567599     0.01459381
H     -1.13490043    -2.94390580    -0.04382012
H      2.20139840    -0.40182676     0.06231979
H      2.76788810    -5.18239667    -0.06951497
      13
Molecule       4727 -1397.83883815   NC1=CNC(=C1)C#N
N     -0.02185178     1.43419414     0.15695293
C      0.00988784     0.03616689     0.04569475
C     -1.08074733    -0.82071340     0.01743826
N     -0.61185840    -2.10692921    -0.01092276
C      0.76120723    -2.09660335    -0.00678486
C      1.17316151    -0.77089773     0.03065340
C      1.51432894    -3.28791587    -0.03926920
N      2.12184137    -4.27581352    -0.06774548
H      0.77648042     1.87781167    -0.27749302
H     -0.87034529     1.84300011    -0.21168227
H     -2.13801142    -0.61095760     0.02302259
H     -1.17682011    -2.93750177    -0.04128780
H      2.19834094    -0.43580463     0.05052481
      13
Molecule       4728 -1370.70532871   NC1=CNC(=N1)C#C
N     -0.00444835     1.40524633     0.15619140
C     -0.03388098     0.01440508     0.05289577
C     -1.12727832    -0.83013092     0.02188194
N     -0.59221265    -2.09908773    -0.01230805
C      0.76660498    -1.97929465     0.00353844
N      1.12758086    -0.70034263     0.03965136
C      1.62100453    -3.10267140    -0.02064791
C      2.32453602    -4.07992869    -0.04327401
H      0.90556409     1.76379281    -0.10275758
H     -0.73187055     1.87005158    -0.36967136
H     -2.18896639    -0.65312481     0.03016511
H     -1.10259567    -2.96533953    -0.04439752
H      2.95792759    -4.93192700    -0.06192188
      12
Molecule       4729 -1285.82149532   NC1=CNC(=N1)C#N
N      0.00312106     1.39892970     0.15471334
C     -0.03150451     0.01353487     0.05109863
C     -1.13138575    -0.82887392     0.02265386
N     -0.60888207    -2.09868717    -0.01187155
C      0.74803060    -1.98097486     0.00121793
N      1.12351682    -0.70909896     0.03568666
C      1.60024332    -3.11212359    -0.02589482
N      2.26222003    -4.06249567    -0.05107791
H      0.90994314     1.76615887    -0.10111013
H     -0.73662902     1.87441500    -0.34236895
H     -2.19185387    -0.64458582     0.03168654
H     -1.12786019    -2.96091100    -0.04114522
      13
Molecule       4730 -1408.14191612   NC1=COC(=C1)C#C
N     -0.03734414     1.43798760     0.15483430
C      0.00430371     0.04311387     0.04136665
C     -1.04066130    -0.83866156    -0.00059659
O     -0.58683502    -2.12393969    -0.02483568
C      0.77498232    -2.06623406    -0.00618514
C      1.18644265    -0.76040421     0.03797562
C      1.49059132    -3.27579820    -0.03100776
C      2.11566817    -4.30553437    -0.05262641
H      0.71892626     1.89381280    -0.33857961
H     -0.91872983     1.83534691    -0.14236057
H     -2.11071072    -0.71575759    -0.00857386
H      2.20922174    -0.41902592     0.07024597
H      2.66551535    -5.21360976    -0.07059281
      12
Molecule       4731 -1323.18152658   NC1=COC(=C1)C#N
N     -0.03064161     1.43147256     0.15564122
C      0.00755360     0.04114728     0.04075043
C     -1.04101003    -0.84016924     0.00173304
O     -0.59392052    -2.12535416    -0.02543276
C      0.76256392    -2.06599796    -0.01096908
C      1.18670057    -0.76588078     0.03270353
C      1.48000121    -3.28079904    -0.04144746
N      2.09089861    -4.26519894    -0.06707400
H      0.73654038     1.89369625    -0.31306780
H     -0.90804837     1.83988473    -0.13636842
H     -2.11068578    -0.71448903    -0.00259076
H      2.21171506    -0.43107308     0.06081729
      12
Molecule       4732 -1297.89352249   NC1=COC(=N1)C#C
N     -0.00106848     1.39448010     0.15712940
C     -0.03854829     0.01189699     0.04971730
C     -1.09611167    -0.85061857     0.00337598
O     -0.59214664    -2.12524042    -0.02888198
C      0.75052451    -1.96384145     0.00133243
N      1.13280182    -0.71539321     0.04642061
C      1.55923636    -3.11843881    -0.02123397
C      2.24636935    -4.10556565    -0.04118779
H      0.88779034     1.76897588    -0.14574378
H     -0.77268047     1.87106602    -0.28722595
H     -2.16663454    -0.75189580    -0.00752659
H      2.85732639    -4.97436141    -0.05793266
      11
Molecule       4733 -1210.96965582   NC1=COC(=N1)C#N
N     -0.00002782     1.39247042     0.15494865
C     -0.03650210     0.01538638     0.04740225
C     -1.09533467    -0.85124276     0.00469993
O     -0.59293856    -2.12385635    -0.02886322
C      0.74317753    -1.95641676    -0.00351382
N      1.13349869    -0.71402513     0.03993356
C      1.55903688    -3.11584718    -0.03025473
N      2.22337441    -4.06290721    -0.05365412
H      0.88633329     1.77954993    -0.13739640
H     -0.78156886     1.87711810    -0.26102171
H     -2.16601686    -0.75396324    -0.00324527
      13
Molecule       4734 -1415.23465565   OC1=CNC(=C1)C#C
O      0.10023159     1.38434167    -0.14505760
C      0.06830989     0.02554871    -0.03753101
C     -0.01060815    -0.82475455    -1.12373230
N     -0.02086977    -2.10547777    -0.63431824
C      0.04962128    -2.09470634     0.73863512
C      0.10661946    -0.76235311     1.13608597
C      0.05569999    -3.28044092     1.49618627
C      0.05998131    -4.30522617     2.13198233
H      0.15554055     1.75928242     0.73826305
H     -0.05863389    -0.61170993    -2.17790572
H     -0.07223236    -2.94235699    -1.18784989
H      0.16830415    -0.41776628     2.15705657
H      0.06440584    -5.20119236     2.70117643
      12
Molecule       4735 -1331.55564044   OC1=CNC(=C1)C#N
O      0.10146113     1.37573320    -0.12859122
C      0.06888624     0.01984799    -0.03090400
C     -0.00946103    -0.82108118    -1.12746124
N     -0.02131794    -2.10555514    -0.65879985
C      0.04739754    -2.10433925     0.71306581
C      0.10529156    -0.77998777     1.13254207
C      0.05176622    -3.29956791     1.46010035
N      0.05466206    -4.29002791     2.06390294
H      0.15642729     1.75072990     0.75523241
H     -0.05600153    -0.59431386    -2.17886679
H     -0.07272038    -2.93428079    -1.22547722
H      0.16600081    -0.45007830     2.15802057
      12
Molecule       4736 -1306.83866997   OC1=CNC(=N1)C#C
O      0.11460973     1.34795987    -0.07227166
C      0.07034236     0.00041743    -0.06768898
C     -0.02309278    -0.82156592    -1.16946145
N     -0.03322485    -2.09328152    -0.64076560
C      0.05172745    -1.98886219     0.71709525
N      0.11621840    -0.71091092     1.08589170
C      0.06518427    -3.11884496     1.56193006
C      0.07461913    -4.10125649     2.25836448
H      0.17910795     1.62082035     0.85121549
H     -0.07998948    -0.62306239    -2.22472573
H     -0.09262191    -2.95526985    -1.15641275
H      0.08401245    -4.95843695     2.88515143
      11
Molecule       4737 -1221.37062527   OC1=CNC(=N1)C#N
O      0.11466781     1.34406237    -0.06910571
C      0.07074729     0.00026418    -0.06324176
C     -0.02270431    -0.81997478    -1.17062153
N     -0.03312027    -2.09207867    -0.65378955
C      0.05086227    -1.98872184     0.70230376
N      0.11588548    -0.71764984     1.08441132
C      0.06386261    -3.12612921     1.54552207
N      0.07179604    -4.08055697     2.20181135
H      0.17918551     1.62558707     0.85217636
H     -0.07916059    -0.61579397    -2.22485567
H     -0.09243543    -2.95046999    -1.17710184
      11
Molecule       4738 -1232.89546418   OC1=COC(=N1)C#C
O      0.11934360     1.33877634    -0.07925981
C      0.06877777    -0.00325747    -0.07275879
C     -0.03867115    -0.84514983    -1.13757549
O     -0.05175682    -2.12017146    -0.63788276
C      0.04881399    -1.97378876     0.70354540
N      0.12378065    -0.72584832     1.09100315
C      0.06129296    -3.13415322     1.50213341
C      0.07168388    -4.12689328     2.18124811
H      0.19529542     1.62054284     0.84080170
H     -0.10967784    -0.72783533    -2.20280089
H      0.08123740    -5.00089422     2.78493548
      10
Molecule       4739 -1145.27631702   OC1=COC(=N1)C#N
O      0.11933966     1.33813938    -0.08524482
C      0.06949279     0.00020459    -0.07040839
C     -0.03830235    -0.84740283    -1.13523037
O     -0.05121305    -2.11878301    -0.63542702
C      0.04930446    -1.96475263     0.69967319
N      0.12457265    -0.72263360     1.09301086
C      0.06225579    -3.12989192     1.50677646
N      0.07280289    -4.08109488     2.16527305
H      0.19570671     1.63421421     0.83066802
H     -0.10947482    -0.73128263    -2.20071376
      15
Molecule       4740 -1583.81256446   CC1=CNC(C=O)=C1
C     -0.00463721     1.54138474    -0.01363556
C     -0.00075872     0.04185367     0.01514322
C     -0.08141473    -0.80156445    -1.08684896
N     -0.04781679    -2.08879105    -0.65791505
C      0.05389748    -2.11679434     0.71286503
C      0.10752941    -3.37684845     1.41595394
O      0.06776404    -4.46219117     0.86301430
C      0.08458963    -0.79787873     1.15013637
H      0.91101905     1.95722472     0.42158038
H     -0.08146473     1.91544269    -1.03851847
H     -0.84655555     1.95521970     0.55263498
H     -0.15962845    -0.56059359    -2.13622406
H     -0.08821608    -2.92921946    -1.21156559
H      0.18929718    -3.28874746     2.51943290
H      0.16071694    -0.48425299     2.18139577
      14
Molecule       4741 -1464.69495199   CC1=CNC(C=O)=N1
C      0.01309359     1.51766684     0.00256840
C      0.00357860     0.02337160    -0.02225199
C     -0.13494487    -0.81342367    -1.11725935
N     -0.07966619    -2.08325161    -0.62374743
C      0.08824683    -1.98781977     0.73595652
C      0.18494004    -3.18985353     1.56323785
O      0.33234313    -3.21266061     2.76056321
N      0.14019581    -0.71984595     1.11294905
H      0.95317783     1.89416939     0.41820394
H     -0.10865179     1.93064148    -1.00220307
H     -0.79509408     1.90171750     0.63312223
H     -0.26351811    -0.61059055    -2.16811438
H     -0.14912314    -2.93486835    -1.15743295
H      0.10767966    -4.13311024     0.96934260
      14
Molecule       4742 -1506.64709754   CC1=COC(C=O)=C1
C     -0.00747363     1.53444804    -0.01379969
C      0.00001428     0.03724649     0.01145264
C     -0.05770139    -0.81159637    -1.05997965
O     -0.03113353    -2.10502069    -0.67902942
C      0.04649473    -2.11088640     0.68239426
C      0.09168173    -3.37874480     1.39106109
O      0.06666112    -4.47601408     0.88075044
C      0.06836737    -0.82169501     1.14901115
H      0.89861638     1.94656915     0.44327279
H     -0.06455364     1.91063407    -1.03863407
H     -0.86218486     1.93945985     0.53868335
H     -0.11891582    -0.63590776    -2.12279261
H      0.15407858    -3.24300038     2.49351570
H      0.12650388    -0.52690810     2.18654163
      13
Molecule       4743 -1393.79328460   CC1=COC(C=O)=N1
C      0.01238683     1.49419193     0.03329742
C     -0.00519984     0.00395754    -0.02240821
C     -0.11922224    -0.82673802    -1.09902198
O     -0.08664503    -2.11199949    -0.66871969
C      0.04814589    -2.01080974     0.67548877
C      0.12048135    -3.22429292     1.49906884
O      0.06844383    -4.35030918     1.06782282
N      0.10127999    -0.78277860     1.10933246
H      0.94554634     1.85490944     0.47733874
H     -0.08378934     1.92583770    -0.96586109
H     -0.80877118     1.86904170     0.65236669
H     -0.22377233    -0.67495690    -2.16031138
H      0.22970943    -2.98856876     2.57586854
      14
Molecule       4744 -1461.41307747   NC1=CNC(C=O)=C1
N     -0.03400751     1.44550580     0.15459199
C      0.01075455     0.04605343     0.04586343
C     -1.08346687    -0.81694829     0.02320039
N     -0.61455344    -2.09558379    -0.00629813
C      0.75463278    -2.09135111    -0.00575632
C      1.48650501    -3.33435066    -0.04099018
O      0.95598916    -4.43193121    -0.07377866
C      1.16916546    -0.76135328     0.02813396
H      0.76838392     1.89310331    -0.26838414
H     -0.87782025     1.84589107    -0.23398326
H     -2.14018924    -0.60061022     0.03214434
H     -1.14886836    -2.94856066    -0.03270796
H      2.59097059    -3.22283497    -0.03644763
H      2.19457619    -0.42224892     0.04272678
      13
Molecule       4745 -1345.65828825   NC1=CNC(C=O)=N1
N     -0.02626743     1.40828082     0.14936064
C     -0.03208085     0.02277749     0.04791013
C     -1.12616610    -0.83709272     0.02204948
N     -0.58524177    -2.09256861    -0.01085059
C      0.77593736    -1.96416431     0.00048668
C      1.63507858    -3.14168920    -0.02892163
O      2.84323171    -3.13878658    -0.02295215
N      1.12626892    -0.68173706     0.03251800
H      0.87630355     1.79215510    -0.09710216
H     -0.77162021     1.87059501    -0.35156754
H     -2.18898926    -0.66392440     0.03203952
H     -1.09877901    -2.95865358    -0.03869354
H      1.05641687    -4.09714877    -0.05958753
      13
Molecule       4746 -1384.32793177   NC1=COC(C=O)=C1
N     -0.01233032     1.43424838     0.15268871
C      0.00718008     0.04140742     0.04077773
C     -1.05862852    -0.82405805     0.00736634
O     -0.63941842    -2.11290890    -0.01891885
C      0.71707781    -2.08848173    -0.00928672
C      1.45706846    -3.33838670    -0.03889351
O      0.97253689    -4.44746576    -0.07371103
C      1.16415614    -0.79076083     0.03031602
H      0.75686909     1.88306069    -0.32608066
H     -0.88549797     1.85089692    -0.14114150
H     -2.12567577    -0.67165713     0.00606790
H      2.55800518    -3.17726116    -0.02638949
H      2.19625883    -0.47393929     0.05401613
      12
Molecule       4747 -1273.94587862   NC1=COC(C=O)=N1
N      0.02593845     1.38236372     0.15022391
C     -0.02965911     0.00325544     0.04641211
C     -1.10723258    -0.84548319     0.01183894
O     -0.63334835    -2.12258343    -0.02113883
C      0.70642565    -1.99176740    -0.00310117
C      1.56300974    -3.18138768    -0.03048131
O      1.15923244    -4.31889815    -0.07349562
N      1.11893307    -0.75057998     0.03543283
H      0.91637395     1.75360635    -0.15068490
H     -0.74767959     1.87375015    -0.27307918
H     -2.17567839    -0.72051957     0.00915553
H      2.63915706    -2.91878326    -0.00763346
      13
Molecule       4748 -1395.36770586   OC1=CNC(C=O)=C1
O      0.08922500     1.38704462    -0.13834811
C      0.06639155     0.03025917    -0.02986252
C     -0.00157350    -0.81709863    -1.13042181
N     -0.00626386    -2.09406220    -0.66122543
C      0.05673943    -2.09772276     0.70707398
C      0.06454379    -3.34620878     1.43136813
O      0.01740479    -4.43886674     0.89313832
C      0.10331367    -0.76894928     1.12935601
H      0.13731916     1.76763576     0.74335175
H     -0.04512891    -0.58418900    -2.18134923
H     -0.04840371    -2.94644561    -1.19620634
H      0.11744350    -3.24294707     2.53524109
H      0.15734126    -0.43421723     2.15505663
      12
Molecule       4749 -1281.60839675   OC1=CNC(C=O)=N1
O      0.11117744     1.35078947    -0.10104743
C      0.06960027     0.00709841    -0.06817990
C     -0.00981811    -0.83168483    -1.17004308
N     -0.02428645    -2.08921145    -0.63324594
C      0.04366756    -1.97311964     0.72756798
C      0.04617045    -3.15476567     1.58213002
O      0.10333521    -3.15345838     2.78842029
N      0.10201248    -0.69094456     1.08424606
H      0.16441669     1.64693155     0.81673091
H     -0.05397529    -0.63957385    -2.22754512
H     -0.07642291    -2.95222550    -1.15057291
H     -0.01210056    -4.10763653     1.00224777
      11
Molecule       4750 -1208.50291610   OC1=COC(C=O)=N1
O      0.10409124     1.32970334    -0.05472747
C      0.06611278    -0.01077611    -0.06144338
C     -0.02889547    -0.83977656    -1.14565759
O     -0.03354587    -2.11675790    -0.67564863
C      0.05842703    -1.99914229     0.66326266
C      0.08087467    -3.19736380     1.50896090
O      0.02172729    -4.32937212     1.09390422
N      0.12080855    -0.75830363     1.08051027
H      0.17294782     1.60962415     0.86650862
H     -0.09530279    -0.69703793    -2.20882172
H      0.15921833    -2.94643497     2.58512142
      15
Molecule       4751 -1598.01184872   CN1C=CC(=C1)C#C
C      0.00354149     1.45339451     0.00878515
N     -0.03572417     0.00541184    -0.00190623
C     -0.00411766    -0.78346118    -1.12902564
C      0.03891188    -2.09711253    -0.73892167
C      0.03658288    -2.11697542     0.69300213
C     -0.00607749    -0.79391496     1.10521838
C      0.06038033    -3.25568977     1.53071511
C      0.08251686    -4.23462082     2.23335258
H      1.03222919     1.83127694    -0.00521527
H     -0.52411367     1.84113010    -0.86570586
H     -0.49498150     1.82707061     0.90596091
H     -0.01630917    -0.33530456    -2.10987593
H      0.05370524    -2.96083959    -1.38418711
H     -0.01816250    -0.37494608     2.09835039
H      0.10125560    -5.09473770     2.85453533
      14
Molecule       4752 -1516.29380061   CN1C=CC(=C1)C#N
C     -0.00270683     1.45955465     0.00249686
N     -0.02645950     0.00865654     0.00064099
C      0.01982650    -0.78465418    -1.12435698
C      0.05527322    -2.09703329    -0.73216668
C      0.03184551    -2.10339547     0.69722411
C     -0.01576977    -0.78088713     1.10945049
C      0.04290639    -3.23579312     1.54664862
N      0.05340519    -4.16690919     2.23660308
H      1.01600598     1.84247617    -0.11937810
H     -0.62319064     1.84040436    -0.81201387
H     -0.40696594     1.82695428     0.94731877
H      0.02169325    -0.34073222    -2.10689999
H      0.08171752    -2.96333112    -1.37298645
H     -0.04292010    -0.36106383     2.10167769
      14
Molecule       4753 -1484.26132475   CN1C=NC(=C1)C#C
C      0.00618530     1.46543927     0.00510920
N      0.00145917     0.01583764     0.01861573
C     -0.06376431    -0.81342492    -1.06665786
N     -0.04904935    -2.07977923    -0.73521546
C      0.03049618    -2.08897382     0.64809786
C      0.06228168    -0.79431652     1.12357497
C      0.07022602    -3.28139672     1.41022346
C      0.10475695    -4.28743516     2.07062256
H      0.92475088     1.85647001     0.45263263
H     -0.05145520     1.80889875    -1.02926822
H     -0.85258623     1.86327483     0.55392672
H     -0.12029982    -0.42249735    -2.07250049
H      0.12101709    -0.39816894     2.12353690
H      0.13474881    -5.17944169     2.64517809
      13
Molecule       4754 -1401.15083312   CN1C=NC(=C1)C#N
C      0.00770210     1.46374943     0.00487193
N     -0.00542042     0.01143100     0.01826690
C     -0.11948502    -0.81666107    -1.06609494
N     -0.09985304    -2.08314333    -0.73667304
C      0.03419072    -2.08561993     0.63716362
C      0.09396949    -0.79521901     1.11829030
C      0.09715741    -3.27971271     1.40370061
N      0.15093356    -4.23738176     2.05191369
H      0.94651042     1.84565963     0.41512803
H     -0.08944501     1.80654892    -1.02634772
H     -0.82648181     1.86326706     0.58800535
H     -0.21347313    -0.42561919    -2.06864748
H      0.19527465    -0.40348308     2.11654865
      15
Molecule       4755 -1575.29726096   CN1C=CC(C=O)=C1
C     -0.01246138     1.45605183     0.01336353
N     -0.02382962     0.00606658    -0.00043438
C      0.01287375    -0.77755220    -1.14057892
C      0.04771021    -2.09197423    -0.76428304
C      0.03355368    -2.12075409     0.66508509
C      0.05114034    -3.28917443     1.52981343
O      0.08610009    -4.44067476     1.14892205
C     -0.00844328    -0.80149117     1.09314993
H      0.97888957     1.84910552    -0.23628865
H     -0.73661610     1.84516223    -0.70735290
H     -0.28946462     1.80914698     1.00809453
H      0.00869447    -0.31532678    -2.11530150
H      0.07110151    -2.95466182    -1.41041511
H      0.03026733    -3.05091107     2.61909578
H     -0.02819957    -0.38901542     2.09038446
      14
Molecule       4756 -1459.41696985   CN1C=NC(C=O)=C1
C      0.00313640     1.46256763     0.02546493
N     -0.00783396     0.01107372     0.01678007
C     -0.11217803    -0.80294740    -1.08654947
N     -0.09337932    -2.07128143    -0.77996583
C      0.02944720    -2.10566791     0.59544474
C      0.09259695    -3.32940546     1.39509390
O      0.04687534    -4.45925528     0.97051909
C      0.08319807    -0.81940593     1.09715303
H      0.93795086     1.84172565     0.44794489
H     -0.08664103     1.82120005    -1.00126939
H     -0.83597880     1.85421611     0.60738968
H     -0.19838286    -0.38795704    -2.08106440
H      0.19170736    -3.12724211     2.48799367
H      0.17580065    -0.44086544     2.10280888
      16
Molecule       4757 -1572.92213762   CN=C1NC(C)=CO1
C     -0.01183293     1.40403787    -0.00563283
N      0.03236066    -0.04795542    -0.03231129
C      0.57931517    -0.63779065     0.94077934
N      0.72622915    -2.00119184     1.11032714
C      1.40693652    -2.26962424     2.29987029
C      1.72546817    -3.65024506     2.75037300
C      1.65334411    -1.07683464     2.85682885
O      1.15648837    -0.05817893     2.05633879
H      0.97643473     1.85831864     0.15530138
H     -0.39793555     1.76509193    -0.96266589
H     -0.67323030     1.78577831     0.78580319
H      0.43012984    -2.66226149     0.41560916
H      2.36100129    -4.17290679     2.02553309
H      2.25435210    -3.62262700     3.70534917
H      0.81637035    -4.24893951     2.88202333
H      2.13756631    -0.78415947     3.77137613
      15
Molecule       4758 -1450.31933757   CN=C1NC(N)=CO1
C     -0.01297787     1.40421809    -0.00276334
N      0.01241017    -0.04765992     0.04045442
C     -1.09136813    -0.65781172     0.06826092
N     -1.26265823    -2.03998109     0.10025762
C     -2.62647219    -2.32545332    -0.00539282
N     -3.04149998    -3.64824330    -0.15083631
C     -3.27819185    -1.15486372     0.01464032
O     -2.35280214    -0.10713717     0.06877192
H      0.95507353     1.76668618    -0.36027242
H     -0.79666132     1.80525767    -0.66036041
H     -0.17545430     1.83448373     0.99577703
H     -0.54150738    -2.64214627    -0.26166850
H     -2.71151716    -4.24302938     0.60308702
H     -4.04848630    -3.72261237    -0.21713875
H     -4.31891073    -0.88782014     0.02917353
      14
Molecule       4759 -1383.26618575   CN=C1NC(O)=CO1
C      0.00004127     1.39251444     0.02267154
N      0.00870434    -0.05967942    -0.03118215
C     -1.10443948    -0.65351254    -0.03063961
N     -1.30333575    -2.02574173    -0.07512761
C     -2.65858893    -2.29202979     0.00548955
O     -3.04142326    -3.58321805     0.00909714
C     -3.30658648    -1.11954976     0.04917845
O     -2.35898503    -0.08747730     0.01453893
H      1.02149548     1.74763045     0.18302794
H     -0.36410959     1.83794399    -0.91432622
H     -0.63022262     1.78654369     0.83257984
H     -0.55978692    -2.69466542     0.01561088
H     -4.00113955    -3.62729918     0.07366919
H     -4.34318336    -0.84063183     0.07717937
      16
Molecule       4760 -1573.94560557   CN=C1NC=C(C)O1
C     -0.07884527     1.42626052     0.07172262
N     -0.00244921    -0.02342334     0.02867837
C     -1.08461801    -0.67373738     0.02906227
N     -1.23077392    -2.04638169    -0.00800922
C     -2.58718434    -2.36695545    -0.07253403
C     -3.27289369    -1.21903367    -0.01155772
C     -4.71443597    -0.88151554     0.00532133
O     -2.37115345    -0.16043969     0.06512176
H      0.90336529     1.84145356    -0.17065914
H     -0.80985203     1.84117759    -0.63689941
H     -0.35443529     1.79360847     1.07105761
H     -0.45421404    -2.65739557    -0.18265149
H     -2.93812138    -3.38301616    -0.12683481
H     -4.99296538    -0.35826976     0.92761273
H     -4.98096157    -0.22770411    -0.83326052
H     -5.31160810    -1.79371057    -0.06600709
      15
Molecule       4761 -1451.20663596   CN=C1NC=C(N)O1
C     -0.07003606     1.42831669     0.03799325
N     -0.01180611    -0.02141035     0.05138485
C     -1.09217135    -0.67079571     0.09552981
N     -1.24489341    -2.04319269     0.12539142
C     -2.61802289    -2.34833770    -0.03906195
C     -3.27469247    -1.18227012     0.01306103
N     -4.60818219    -0.81454558     0.10609325
O     -2.37965093    -0.13700449     0.11882534
H      0.85416180     1.81854269    -0.39872812
H     -0.91746122     1.82777018    -0.53658956
H     -0.14555481     1.83631310     1.05610459
H     -0.49926498    -2.61911300    -0.22700373
H     -2.98375368    -3.35887563    -0.07435087
H     -5.23337320    -1.58094694    -0.10560353
H     -4.82713500    -0.01331216    -0.47599022
      14
Molecule       4762 -1385.07968811   CN=C1NC=C(O)O1
C     -0.00468306     1.42609436     0.04968168
N     -0.02156841    -0.02416949     0.03218685
C      0.50303689    -0.65498055     0.98811466
N      0.57756519    -2.02357751     1.15404130
C      1.41499542    -2.31146067     2.25891985
C      1.69275213    -1.13597410     2.82485870
O      2.32249470    -0.81288428     3.96149143
O      1.13757868    -0.09854525     2.10562361
H      0.89819074     1.84953139     0.51131988
H     -0.06952174     1.79638371    -0.97775828
H     -0.87092541     1.82801782     0.59403898
H      0.49039411    -2.61741132     0.34697962
H      1.64946166    -3.31163482     2.57278620
H      2.61706651     0.10362815     3.89477419
      15
Molecule       4763 -1504.35480545   CN=C1OC=C(C)O1
C      0.02283624     1.38966550    -0.10380547
N     -0.06099643    -0.04758400    -0.28481748
C     -1.14842896    -0.63226478    -0.09183446
O     -2.35977446    -0.09669073     0.29022336
C     -3.25077393    -1.15464012     0.36697877
C     -2.62701242    -2.28550754     0.04988150
C     -3.04181992    -3.70284379    -0.04446014
O     -1.30484215    -1.98478962    -0.24261120
H      0.78534446     1.61588297     0.65035671
H      0.35501656     1.85388382    -1.03950527
H     -0.91768848     1.86351448     0.20241388
H     -4.26161489    -0.92723289     0.65494317
H     -2.88817573    -4.09005225    -1.05759959
H     -2.45825045    -4.32883321     0.63933411
H     -4.09942156    -3.80143250     0.20961650
      14
Molecule       4764 -1382.25589550   CN=C1OC=C(N)O1
C      0.02385504     1.37591036    -0.06974690
N      0.21237058    -0.06315358    -0.06830248
C      0.66242552    -0.62658484     0.95260464
O      1.03039373    -0.05150835     2.15579827
C      1.45827914    -1.07983501     2.97177572
C      1.37026885    -2.23567674     2.32214024
N      1.67519687    -3.53401247     2.69980470
O      0.86878028    -1.97369847     1.03776125
H      0.69885660     1.83274817    -0.80329352
H     -0.99760506     1.60378471    -0.39358121
H      0.19544108     1.85612957     0.90118814
H      1.78772595    -0.82919175     3.96400899
H      2.39515313    -3.94183950     2.11031639
H      0.86176295    -4.14144665     2.66125173
      13
Molecule       4765 -1315.46818019   CN=C1OC=C(O)O1
C      0.02566171     1.38859665     0.07188919
N      0.18144489    -0.05522341     0.04641292
C      0.63921762    -0.60102664    -0.97933248
O      1.04453548    -0.04199599    -2.15766780
C      1.45821096    -1.08903098    -2.99424682
C      1.31148106    -2.22440220    -2.31888950
O      1.55953171    -3.49826053    -2.62524842
O      0.80971291    -1.97028127    -1.06603436
H      0.76669948     1.82732805     0.75090833
H      0.13126852     1.86931860    -0.90812599
H     -0.96203564     1.63299664     0.47598259
H      1.80985602    -0.84309227    -3.97715981
H      1.27268291    -4.04894486    -1.88668088
      17
Molecule       4766 -1694.67466235   CC1=CNC(CO)=C1
C      0.25401672     1.55249266    -0.24581929
C      0.10780654     0.08277464     0.01199567
C     -0.53238170    -0.83199748    -0.79519009
N     -0.43299217    -2.06928754    -0.20985715
C      0.25043768    -1.97013084     0.97796725
C      0.50711319    -3.18073375     1.81217818
O     -0.65868402    -3.99032810     1.97567548
C      0.59690545    -0.64616757     1.13817387
H      1.30604184     1.84874026    -0.33495299
H     -0.24792265     1.84207877    -1.17390188
H     -0.17809689     2.15281617     0.56356176
H     -1.05523635    -0.69575781    -1.72914168
H     -0.86259503    -2.91803306    -0.53567310
H      1.23855035    -3.84882218     1.34041534
H      0.93136959    -2.86806268     2.77691075
H     -1.33794445    -3.42945882     2.36644043
H      1.15364695    -0.24165821     1.97146284
      16
Molecule       4767 -1583.99454220   CC1=CNC(CO)=N1
C      0.05894729     1.48296067     0.02626500
C      0.00295673    -0.00943331    -0.01894181
C     -0.18985429    -0.82640456    -1.10424953
N     -0.16114674    -2.11369913    -0.60954990
C      0.05617659    -2.02321827     0.72838347
C      0.11522187    -3.23990010     1.59624682
O      0.34613541    -4.36110207     0.74954795
N      0.15858112    -0.77387521     1.12179545
H      1.01721311     1.82969984     0.42822507
H     -0.06769414     1.91199257    -0.97162879
H     -0.72559607     1.88935284     0.67414701
H     -0.33231697    -0.61989641    -2.15200154
H     -0.22473624    -2.98033427    -1.11658242
H      0.91314979    -3.11004160     2.34043211
H     -0.83106031    -3.35276736     2.14863043
H      0.20810731    -5.16065873     1.26423772
      16
Molecule       4768 -1579.71618264   CC1=COC(CN)=N1
C     -0.36462691     1.38207291     0.01593107
C     -0.06285326    -0.07594413    -0.05961370
C      0.64625099    -0.76985779    -0.97978500
O      0.64557649    -2.09402407    -0.61935335
C     -0.07914452    -2.13137888     0.52551470
C     -0.27375035    -3.46437729     1.19277385
N     -1.06271175    -3.42833882     2.41611756
N     -0.52288952    -0.97600788     0.90587075
H      0.02825837     1.81528836     0.94192337
H      0.07510139     1.91928116    -0.82831313
H     -1.44552873     1.55819605     0.01100587
H      1.17772921    -0.51600451    -1.88071689
H     -0.74583471    -4.15117421     0.47885904
H      0.71076841    -3.89729037     1.41084034
H     -0.62738791    -2.77915669     3.06625785
H     -1.96723905    -3.01290551     2.20906492
      16
Molecule       4769 -1622.18163094   CC1=COC(CO)=C1
C     -0.17826824     1.47691153     0.00388912
C     -0.03385762    -0.01315136    -0.00064286
C      0.27305826    -0.80894640    -1.05875393
O      0.31216063    -2.12216499    -0.68976271
C      0.03258179    -2.16633773     0.64165159
C      0.01424032    -3.51317837     1.29198822
O     -0.78880711    -3.52589121     2.45840305
C     -0.19066386    -0.91076750     1.11421610
H      0.52869135     1.94652309     0.69717537
H      0.00304323     1.89488523    -0.99023042
H     -1.18359346     1.78220113     0.31582390
H      0.47988979    -0.60806420    -2.09740904
H     -0.30368919    -4.26371673     0.55107516
H      1.01802390    -3.80463485     1.62527285
H     -1.66394895    -3.21194370     2.20581634
H     -0.42526725    -0.65096101     2.13487568
      15
Molecule       4770 -1514.05610184   CC1=COC(CO)=N1
C     -0.32737255     1.38272332     0.13217201
C     -0.09230059    -0.08266020    -0.00402166
C      0.35735203    -0.79815086    -1.06109118
O      0.40663503    -2.12494494    -0.70107156
C     -0.02343079    -2.13706320     0.57564535
C     -0.10943064    -3.42902047     1.32417542
O     -0.58024358    -3.21797164     2.63093718
N     -0.33286113    -0.97286359     1.04702921
H      0.28256264     1.80225338     0.93903290
H     -0.08096372     1.90743836    -0.79419575
H     -1.37455706     1.58866738     0.37723969
H      0.66603366    -0.56157643    -2.06444134
H     -0.77368133    -4.11839061     0.77979682
H      0.88463587    -3.90279063     1.34209131
H     -0.73168351    -2.26682014     2.72034274
      19
Molecule       4771 -1882.37278468   CCC1=CC(C)=CN1
C      0.20711228     1.52947422     0.25165554
C     -0.10582790     0.05701598    -0.07292525
C      0.56244557    -0.44714621    -1.31338205
C      0.05331952    -0.76099860    -2.55433744
C      1.13079666    -1.17454857    -3.39652476
C      1.04140719    -1.61164723    -4.82779697
C      2.27207881    -1.09795841    -2.63267802
N      1.92061438    -0.65701376    -1.37768218
H      1.27998165     1.68551694     0.40717567
H     -0.10428143     2.18110293    -0.57006159
H     -0.31136716     1.84938442     1.16129697
H      0.17149203    -0.56776200     0.78783286
H     -1.18632845    -0.06500301    -0.19884315
H     -0.98947448    -0.70195659    -2.83208203
H      0.63208077    -0.82313464    -5.47076106
H      2.02694992    -1.87771306    -5.22193271
H      0.39210425    -2.48737842    -4.94671088
H      3.29809858    -1.32420377    -2.87763415
H      2.55997967    -0.52010528    -0.61466414
      18
Molecule       4772 -1812.62385218   CCC1=CC(C)=CO1
C      0.06901325     1.54077905     0.24595806
C     -0.01874160     0.04229095    -0.09223824
C     -1.41732313    -0.46168616    -0.19465183
C     -2.15768492    -0.98065832    -1.21094531
C     -3.46361404    -1.27378016    -0.67998007
C     -4.63276837    -1.86009879    -1.40807752
C     -3.40530073    -0.90316256     0.62562652
O     -2.17410777    -0.40855987     0.94041723
H      1.11265221     1.85898670     0.32895454
H     -0.41346534     2.14454236    -0.52869133
H     -0.42934000     1.75211504     1.19593394
H      0.48070264    -0.15889919    -1.04538457
H      0.52192264    -0.53147001     0.67201275
H     -1.81976108    -1.14177429    -2.22385646
H     -4.39641162    -2.84825440    -1.81929931
H     -5.49508025    -1.97376432    -0.74501084
H     -4.94092469    -1.22864955    -2.24940644
H     -4.12156445    -0.92697074     1.43098930
      18
Molecule       4773 -1759.50956820   CCC1=CC(N)=CN1
C     -0.30187828     1.51125299     0.05924409
C      0.11332752     0.03130738    -0.03689501
C      0.86672680    -0.46516086     1.15704800
C      2.20674222    -0.75272205     1.32071925
C      2.40998775    -1.16381968     2.67127577
N      3.65778506    -1.47435217     3.25227053
C      1.18412716    -1.11664588     3.29783521
N      0.25852041    -0.68338935     2.36445590
H      0.57703128     2.15209410     0.17558849
H     -0.84269385     1.82635011    -0.83913892
H     -0.95387630     1.68702123     0.92134715
H     -0.78244455    -0.58389653    -0.20157599
H      0.74445886    -0.11162769    -0.91985780
H      2.96511512    -0.67010525     0.55574396
H      4.25781033    -1.97480511     2.60794855
H      3.55992628    -2.03148241     4.09206796
H      0.89561519    -1.34770313     4.31031873
H     -0.72316579    -0.56900821     2.54254822
      17
Molecule       4774 -1690.03485733   CCC1=CC(N)=CO1
C      0.14701009     1.56057995    -0.13542217
C     -0.06688730     0.05285829     0.08424087
C      0.56996091    -0.46050925     1.33012896
C      0.07294512    -1.01688915     2.46915114
C      1.19769095    -1.29782120     3.31966823
N      1.13707736    -1.94885633     4.56132568
C      2.29606088    -0.88486156     2.62734633
O      1.92316914    -0.37720680     1.40745886
H      1.21364378     1.79556868    -0.18481358
H     -0.31902819     1.88650411    -1.07031460
H     -0.28746203     2.14020797     0.68482847
H     -1.13683356    -0.17310590     0.13500470
H      0.32861785    -0.49639451    -0.78027249
H     -0.96604442    -1.21741731     2.68320904
H      0.33627516    -1.66147951     5.10949418
H      1.97596758    -1.82060387     5.11249387
H      3.35245538    -0.89073524     2.83565901
      17
Molecule       4775 -1693.84634985   CCC1=CC(O)=CN1
C      0.16172585     1.51431155     0.21915599
C     -0.10194928     0.03017162    -0.09667479
C      0.59438051    -0.46093851    -1.32696404
C      0.10349100    -0.74881195    -2.58654592
C      1.20573529    -1.14667629    -3.39427992
O      1.19037715    -1.52596757    -4.70749289
C      2.34070266    -1.09541696    -2.62089494
N      1.94622055    -0.67406110    -1.36446187
H      1.22823284     1.70418851     0.37918725
H     -0.16500684     2.14998288    -0.60904947
H     -0.37271034     1.82359835     1.12323391
H      0.18938495    -0.57997973     0.76956779
H     -1.17714843    -0.12741092    -0.22879352
H     -0.93151966    -0.68143592    -2.89004736
H      0.28354215    -1.48019345    -5.02227217
H      3.36597429    -1.32483261    -2.85449501
H      2.56679071    -0.55277900    -0.58399660
      16
Molecule       4776 -1623.38331157   CCC1=CC(O)=CO1
C      0.00396015     1.56133424     0.18663964
C     -0.04564406     0.05123211    -0.10399189
C     -1.43118044    -0.49386703    -0.16840802
C     -2.16180634    -1.06888463    -1.16528942
C     -3.44390537    -1.37395801    -0.59789608
O     -4.51364936    -1.95802987    -1.20316476
C     -3.40398858    -0.96403701     0.69805358
O     -2.17286660    -0.42416980     0.96658654
H      1.03932855     1.91022702     0.24547583
H     -0.50507736     2.12745580    -0.59931172
H     -0.48783330     1.78774932     1.13641828
H      0.44658265    -0.16625777    -1.05732944
H      0.52034113    -0.48354665     0.66998411
H     -1.83186238    -1.25519877    -2.17662727
H     -4.28314528    -2.14926936    -2.11641257
H     -4.11373190    -0.98327642     1.50564749
      18
Molecule       4777 -1773.14032888   CCC1=NC(C)=CN1
C      0.00510774     1.57887364     0.02996971
C      0.14060881     0.05170172     0.03083021
C      0.76257398    -0.47331456    -1.22780281
N      0.56595634    -0.01203022    -2.44423333
C      1.30651628    -0.81412567    -3.29016715
C      1.32967695    -0.58302098    -4.76611019
C      1.95921798    -1.77531493    -2.56424734
N      1.60554668    -1.54704304    -1.24857853
H      0.98701672     2.05955483    -0.00958088
H     -0.55857475     1.90612484    -0.84616457
H     -0.51132070     1.92182252     0.93129755
H      0.73551201    -0.27778603     0.89203222
H     -0.85297271    -0.39962407     0.15958703
H      1.70027202     0.42038445    -5.00278567
H      1.97205716    -1.31128137    -5.26904925
H      0.32426687    -0.66168924    -5.19413451
H      2.62723722    -2.57223812    -2.84643934
H      1.91613163    -2.07415247    -0.44997677
      17
Molecule       4778 -1703.78107976   CCC1=NC(C)=CO1
C      0.05853242     1.48495625     0.24890094
C     -0.04750425    -0.00908341    -0.10148910
C     -1.45273517    -0.50301305    -0.14193018
N     -2.12077745    -0.96133046    -1.15341034
C     -3.38472062    -1.26930581    -0.64684885
C     -4.46293420    -1.83313064    -1.50854183
C     -3.39708496    -0.96678392     0.67247145
O     -2.16518559    -0.47348225     1.01483518
H      1.10636587     1.79707566     0.27655166
H     -0.46107679     2.09780683    -0.49351636
H     -0.38458558     1.68879565     1.22746807
H      0.38719537    -0.20776735    -1.08387674
H      0.51803756    -0.59676408     0.63205792
H     -4.15041091    -2.78375830    -1.95351090
H     -5.37634904    -2.00625710    -0.93356324
H     -4.69906009    -1.15323603    -2.33399541
H     -4.12702092    -1.03046603     1.46102024
      16
Molecule       4779 -1583.34883496   CCC1=NC(N)=CO1
C      0.16698069     1.50228674    -0.13639978
C     -0.07423693     0.00506660     0.12066538
C      0.62615007    -0.50165001     1.33465364
N      0.09915831    -0.98419463     2.42062277
C      1.18013111    -1.29490843     3.23413491
N      0.96480498    -1.90207319     4.46634014
C      2.32962008    -0.97283006     2.58461078
O      1.97340937    -0.45877679     1.35239948
H      1.23294198     1.70886291    -0.26443375
H     -0.35496294     1.82322559    -1.04240315
H     -0.19766166     2.10609883     0.69988266
H     -1.13884943    -0.19767100     0.25874615
H      0.25823976    -0.57217495    -0.75093380
H      0.03941364    -1.69933400     4.81998473
H      1.67114285    -1.69655738     5.15871335
H      3.38056020    -1.03386522     2.80078594
      16
Molecule       4780 -1589.17714291   CCC1=NC(O)=CN1
C      0.03613630     1.53823104    -0.10929394
C     -0.04765991     0.01085987     0.02927513
C     -1.45575036    -0.49563478     0.01391430
N     -2.43671032    -0.08097201     0.80061111
C     -3.53052180    -0.81602100     0.44574472
O     -4.72242645    -0.64311677     1.05984673
C     -3.24129539    -1.69514363    -0.56441338
N     -1.89578123    -1.46700680    -0.82569964
H      1.07335794     1.87816154    -0.03446396
H     -0.36530931     1.86843619    -1.07222803
H     -0.54710313     2.01947690     0.67922207
H      0.51713216    -0.47512855    -0.77535420
H      0.43159737    -0.29200736     0.96895721
H     -4.58201883     0.04529882     1.72100553
H     -3.82762863    -2.42166390    -1.09702446
H     -1.34294162    -1.94286117    -1.51824046
      15
Molecule       4781 -1518.61307561   CCC1=NC(O)=CO1
C     -0.00456013     1.50743914     0.17700204
C     -0.07113901    -0.00135822    -0.11586771
C     -1.46179502    -0.53553024    -0.11957972
N     -2.12318410    -1.05490580    -1.11361536
C     -3.35687869    -1.37143139    -0.58127242
O     -4.32068510    -1.93889670    -1.33002724
C     -3.39788129    -1.02661451     0.72859156
O     -2.16522006    -0.48286586     1.02968797
H      1.03436876     1.84885590     0.18112103
H     -0.54881235     2.07730296    -0.58174926
H     -0.44331159     1.73486074     1.15216646
H      0.36008564    -0.22512077    -1.09443790
H      0.51781601    -0.54465781     0.63320494
H     -3.95256400    -2.04576060    -2.21539811
H     -4.12293251    -1.08308273     1.51836454
      18
Molecule       4782 -1755.50543027   CNC1=CC(C)=CN1
C     -0.69775253     0.96586520    -0.08867545
N      0.55064841     0.19648240    -0.17530899
C      0.94740911    -0.45082371     1.01061668
C      1.83683274    -0.11878802     2.00958225
C      1.85791450    -1.19254078     2.95440049
C      2.67738111    -1.27150171     4.20711503
C      0.96754921    -2.13687262     2.49954677
N      0.41977390    -1.68037602     1.32136834
H     -0.67221267     1.76424638     0.66892403
H     -0.91316702     1.41074246    -1.06472224
H     -1.52286061     0.29325967     0.16243914
H      1.30101979     0.79127157    -0.50381610
H      2.40337724     0.79946676     2.06680019
H      2.45182575    -0.44908510     4.89681138
H      2.49115163    -2.20819216     4.74134344
H      3.75211121    -1.22169741     3.99427495
H      0.67832398    -3.08768219     2.91848891
H     -0.18629582    -2.19695007     0.70834174
      17
Molecule       4783 -1687.10940819   CNC1=CC(C)=CO1
C     -0.13261889     1.44583780     0.18337129
N     -0.03524096     0.06196784    -0.27093891
C     -1.13959609    -0.76037784    -0.14263139
C     -1.28442117    -2.10294885     0.05793081
C     -2.70033059    -2.36720993    -0.01309793
C     -3.37563373    -3.69371794     0.14162536
C     -3.29206496    -1.16885066    -0.23802055
O     -2.34456836    -0.17039071    -0.32143838
H      0.80939514     1.95228969    -0.03918074
H     -0.92950030     1.95177962    -0.36472691
H     -0.34225555     1.54333554     1.25946219
H      0.80568412    -0.40299609     0.03893550
H     -0.49510974    -2.81693233     0.23438810
H     -3.16020612    -4.14238674     1.11843475
H     -4.46128560    -3.59830605     0.05058841
H     -3.03789835    -4.40702000    -0.61920309
H     -4.31391039    -0.84830146    -0.34816088
      17
Molecule       4784 -1632.65539149   CNC1=CC(N)=CN1
C     -0.64902243     1.00911742     0.07987592
N      0.53836528     0.14971207     0.17484599
C      0.92776239    -0.48150957    -1.02201030
C      1.86738115    -0.16187498    -1.98197316
C      1.84945124    -1.20091546    -2.96133857
N      2.71492557    -1.28585609    -4.07257703
C      0.89211278    -2.11328936    -2.57638665
N      0.33948151    -1.66003892    -1.38939748
H     -0.54191226     1.83185929    -0.64396251
H     -1.50972876     0.40664689    -0.22381400
H     -0.86571531     1.43164017     1.06561465
H      1.31725789     0.67587643     0.55071395
H      2.49200026     0.71919988    -1.98992281
H      2.85658603    -0.38384622    -4.51118462
H      2.36858774    -1.92800784    -4.77476922
H      0.55987670    -3.02856399    -3.03802162
H     -0.29013067    -2.17317620    -0.79837886
      16
Molecule       4785 -1564.77329966   CNC1=CC(N)=CO1
C     -0.06961549     1.43856464     0.16956072
N      0.26387194     0.04518593    -0.10588025
C      0.71423390    -0.74979371     0.93142027
C      0.65028330    -2.09594576     1.15686439
C      1.39761002    -2.32424417     2.36619912
N      1.52512194    -3.56690873     3.00513972
C      1.84928562    -1.11036560     2.78006186
O      1.42007571    -0.12864334     1.89575097
H      0.81075898     1.95126471     0.56137537
H     -0.35601134     1.91939609    -0.76862101
H     -0.88725555     1.56134028     0.89578627
H     -0.42825771    -0.43187665    -0.66480191
H      0.13308914    -2.83138212     0.56111215
H      1.66355714    -4.32421893     2.34780863
H      2.27513273    -3.58065523     3.68436748
H      2.41589780    -0.76313465     3.62543653
      16
Molecule       4786 -1566.94385491   CNC1=CC(O)=CN1
C      0.24420082     1.02738054     0.56972351
N     -0.41953052     0.14439613    -0.39883402
C      0.43398276    -0.50334713    -1.31255893
C      0.87785870    -0.16970317    -2.57972181
C      1.70952213    -1.23875727    -3.02109660
O      2.36968983    -1.34761079    -4.21338902
C      1.76469796    -2.18340782    -2.02413740
N      0.97839742    -1.71405685    -0.98727454
H      0.93694665     0.44035442     1.17916349
H      0.81534098     1.84514209     0.10382570
H     -0.50903841     1.45798240     1.23634206
H     -1.13581296     0.65565636    -0.89943652
H      0.64887701     0.74071067    -3.11449423
H      2.18434128    -0.56056297    -4.73259636
H      2.28817049    -3.12193543    -1.96969023
H      0.73415080    -2.22359839    -0.15646634
      15
Molecule       4787 -1498.17697473   CNC1=CC(O)=CO1
C     -0.11517532     1.42926011     0.09089948
N     -0.03631458     0.01122823    -0.24120567
C     -1.15811135    -0.77790026    -0.08623517
C     -1.32179135    -2.12021930     0.12219724
C     -2.74311737    -2.33354823     0.09128236
O     -3.40379455    -3.51205171     0.25288667
C     -3.33414235    -1.13098423    -0.12079237
O     -2.34645474    -0.16163676    -0.22945493
H      0.84447552     1.89433739    -0.14523937
H     -0.88466125     1.90333154    -0.52114146
H     -0.35323034     1.62158864     1.14769912
H      0.79528713    -0.44331390     0.10541664
H     -0.54723804    -2.85573605     0.27445219
H     -2.75548900    -4.21271162     0.36364540
H     -4.34977064    -0.79225985    -0.20349472
      16
Molecule       4788 -1582.03734017   CNC1=NC(C)=CO1
C     -0.08961684     1.42657704     0.16512742
N     -0.05577412     0.00492768    -0.13762739
C     -1.18451856    -0.75874898    -0.06180466
N     -1.25607735    -2.05063540     0.06673687
C     -2.62774440    -2.31828702     0.01221020
C     -3.15278034    -3.70912665     0.11880313
C     -3.30032734    -1.15706411    -0.13768714
O     -2.37077051    -0.12593100    -0.18522536
H      0.88478200     1.85717749    -0.07472616
H     -0.84163405     1.91509826    -0.45780880
H     -0.32241510     1.64394488     1.21750858
H      0.76360099    -0.50212487     0.15953647
H     -2.84484591    -4.17020533     1.06348740
H     -4.24452189    -3.72390824     0.06696350
H     -2.75973736    -4.33697864    -0.68814308
H     -4.33333835    -0.86875202    -0.21491387
      15
Molecule       4789 -1461.74440247   CNC1=NC(N)=CO1
C     -0.08126312     1.40708652     0.16602031
N     -0.07116725    -0.00359622    -0.18339146
C     -1.20351639    -0.75922756    -0.09515697
N     -1.27072906    -2.05892006    -0.02175915
C     -2.63698973    -2.31815221    -0.02741670
N     -3.07698940    -3.63748903    -0.02910804
C     -3.32889178    -1.15386299    -0.09030649
O     -2.38230104    -0.12107369    -0.13366420
H      0.88440946     1.84011072    -0.10304129
H     -0.85735021     1.91892746    -0.40658448
H     -0.26607355     1.59123887     1.23412999
H      0.75704342    -0.52654196     0.05489984
H     -2.39084539    -4.25329423     0.38639428
H     -3.98500781    -3.76892725     0.39397992
H     -4.36089095    -0.85890927    -0.11467982
      15
Molecule       4790 -1465.19695957   CNC1=NC(O)=CN1
C      0.03173719     1.31061358     0.25387954
N     -0.03880195    -0.06908868    -0.19359220
C     -1.22133088    -0.77002231    -0.06232820
N     -1.30551326    -2.08496532     0.02860416
C     -2.65198704    -2.34973705     0.06187028
O     -3.10032817    -3.62217262     0.15704493
C     -3.40100331    -1.21212346     0.00053191
N     -2.44470106    -0.18396255    -0.06772562
H      1.06188235     1.65950771     0.15923091
H     -0.58123162     1.95253974    -0.39034524
H     -0.29439950     1.45694284     1.29533152
H      0.74577775    -0.64515786     0.07391348
H     -2.31284380    -4.17871570     0.17277647
H     -4.45764543    -1.02003592     0.02381472
H     -2.64121064     0.79380669    -0.18430239
      14
Molecule       4791 -1397.20254354   CNC1=NC(O)=CO1
C     -0.05911896     1.40809533    -0.08148960
N      0.14753382    -0.02814924     0.00530179
C      0.64602069    -0.73471933    -1.04678887
N      0.57763725    -2.02631016    -1.22788277
C      1.29402667    -2.22182088    -2.39578747
O      1.44858359    -3.45651293    -2.90972319
C      1.76011784    -1.04887139    -2.87921767
O      1.32617853    -0.06053830    -1.98564517
H      0.87024835     1.89284385    -0.38721513
H     -0.84505361     1.69186331    -0.79546861
H     -0.33087636     1.78104008     0.90799088
H     -0.51808128    -0.55619037     0.54744321
H      0.99511265    -4.05896348    -2.30822461
H      2.33159182    -0.72540550    -3.72706222
      17
Molecule       4792 -1689.51778953   COC1=CC(C)=CN1
C      0.36194333     0.75137702    -0.65653257
O      0.19060171     0.88256407     0.74348210
C      0.66237172    -0.15373600     1.47211337
C      1.28715516    -1.33711575     1.15466145
C      1.53945645    -2.01667747     2.39523097
C      2.20456535    -3.34985865     2.55517631
C      1.05903538    -1.21903465     3.40129012
N      0.52239737    -0.07795103     2.82766625
H     -0.16354065    -0.13368075    -1.03744977
H     -0.06095290     1.65034277    -1.10731321
H      1.42482296     0.67309729    -0.91866615
H      1.53912895    -1.68730097     0.16681343
H      1.65685077    -4.14433593     2.03377535
H      3.22398788    -3.34850469     2.15043502
H      2.26963620    -3.63264561     3.61017302
H      1.04985159    -1.35869256     4.47001276
H      0.09442840     0.69403121     3.30693679
      16
Molecule       4793 -1619.05600628   COC1=CC(C)=CO1
C      0.03150332     1.43094833     0.09641695
O      0.04996906     0.00977375    -0.01393858
C      0.61924000    -0.67402142     0.98384548
C      0.77943526    -2.01442323     1.14796853
C      1.46076857    -2.17134265     2.40927396
C      1.87260014    -3.45950062     3.05037878
C      1.65165260    -0.91923306     2.89437925
O      1.13581955     0.01902496     2.02268688
H      1.04649514     1.83854319     0.14596516
H     -0.46819422     1.78969074    -0.80389536
H     -0.52368675     1.75311237     0.98341895
H      0.45799263    -2.78494565     0.46708766
H      2.56155934    -4.02226559     2.41022426
H      2.37292059    -3.28292606     4.00663118
H      1.00830522    -4.10663117     3.23847410
H      2.10572950    -0.52242261     3.78599019
      16
Molecule       4794 -1566.60186225   COC1=CC(N)=CN1
C     -0.62029706     0.59749953     0.27932917
O      0.56916845     0.82699443    -0.45436572
C      0.93294072    -0.18041673    -1.27885459
C      0.39203961    -1.41639472    -1.55820633
C      1.25817587    -2.02553603    -2.52570280
N      1.01452666    -3.27239529    -3.13966800
C      2.28084539    -1.14875125    -2.79015618
N      2.05956845    -0.00799576    -2.01896861
H     -1.47596800     0.44834631    -0.39154226
H     -0.52069474    -0.28185723     0.92858991
H     -0.78508384     1.48610619     0.89046352
H     -0.51275018    -1.83663403    -1.15101967
H      0.68994127    -3.96275787    -2.47286369
H      1.84259701    -3.63741908    -3.59425391
H      3.12555819    -1.21720618    -3.45456218
H      2.64299275     0.80761751    -1.97577778
      15
Molecule       4795 -1496.86422492   COC1=CC(N)=CO1
C     -0.11839639     1.41490898     0.01877232
O     -0.01626753    -0.00717880     0.02192103
C     -1.15990790    -0.69931718     0.00712738
C     -1.35759356    -2.04480140    -0.03725885
C     -2.78727293    -2.21787646    -0.02123269
N     -3.44333224    -3.45064254    -0.13267180
C     -3.33416307    -0.97278246     0.03468126
O     -2.32018346    -0.02086384     0.04594905
H      0.90777273     1.78356298     0.02172211
H     -0.64017026     1.77297617    -0.87470665
H     -0.64654944     1.77677522     0.90676804
H     -0.59763947    -2.80640920    -0.08920824
H     -2.97004712    -4.18881901     0.37227052
H     -4.41002774    -3.41121947     0.16299646
H     -4.33753489    -0.58694068     0.05111785
      15
Molecule       4796 -1500.73031076   COC1=CC(O)=CN1
C     -0.60881518     0.60598379     0.28402477
O      0.59223552     0.81383622    -0.43966645
C      0.93684849    -0.19145857    -1.27389541
C      0.36002382    -1.40710902    -1.58042834
C      1.22462815    -2.01377068    -2.54749407
O      1.06074545    -3.23095268    -3.14673707
C      2.27479831    -1.17007586    -2.79373885
N      2.07848836    -0.04552574    -1.99465491
H     -1.46283868     0.48948543    -0.39508817
H     -0.53536302    -0.28372843     0.92211253
H     -0.75264418     1.49102961     0.90491604
H     -0.55233921    -1.81485934    -1.17546375
H      0.25343699    -3.62737468    -2.80938774
H      3.12330781    -1.26313485    -3.44783193
H      2.67636416     0.75955490    -1.94356519
      16
Molecule       4797 -1584.05290058   COC1=NC(C)=CN1
C      0.03900162     1.37489112     0.04643042
O      0.01634764    -0.05147876    -0.02225104
C      0.61801758    -0.56822330    -1.10108108
N      1.20998713     0.06706139    -2.07692017
C      1.66204315    -0.93305949    -2.93383219
C      2.40115630    -0.59906991    -4.18693961
C      1.32488081    -2.16120435    -2.44324189
N      0.64652503    -1.91732644    -1.25162345
H      1.06795376     1.74535071     0.07218675
H     -0.46771318     1.81262995    -0.81856896
H     -0.48369526     1.63559958     0.96738082
H      3.31762989    -0.03931174    -3.96897983
H      2.67671639    -1.50589124    -4.73243466
H      1.79395291     0.02760948    -4.84974913
H      1.49207358    -3.16113386    -2.80651653
H      0.25067520    -2.59000492    -0.61844092
      15
Molecule       4798 -1511.42118958   COC1=NC(C)=CO1
C     -0.10293623     1.39089687     0.01840830
O     -0.04404688    -0.03672488     0.05704923
C     -1.19482051    -0.69442001     0.03362654
N     -1.33042395    -1.97840623     0.06566071
C     -2.71625663    -2.16687643     0.01900164
C     -3.31346243    -3.53199326     0.03575742
C     -3.32621684    -0.96244219    -0.03803274
O     -2.34206654     0.01559898    -0.02982681
H      0.93370217     1.72574286     0.04712873
H     -0.58373493     1.73977570    -0.90037722
H     -0.64779203     1.78531304     0.88134591
H     -3.02508015    -4.07069101     0.94453962
H     -4.40460040    -3.48483387    -0.00760415
H     -2.95729544    -4.12188989    -0.81535298
H     -4.34273464    -0.61485148    -0.08562274
      15
Molecule       4799 -1463.24352259   COC1=NC(N)=CN1
C     -0.00514825     1.37847084    -0.00437790
O      0.00140369    -0.04866487    -0.04575356
C      0.63534757    -0.57637830    -1.10056948
N      1.22622640     0.06225108    -2.08124985
C      1.71727437    -0.93587668    -2.90436868
N      2.47334174    -0.58343762    -4.02728581
C      1.41175806    -2.17451334    -2.41009084
N      0.70317951    -1.91898954    -1.22584390
H      1.01562784     1.77043612     0.02814678
H     -0.50975512     1.79000912    -0.88354279
H     -0.54538284     1.64601013     0.90441574
H      2.23984391     0.35243054    -4.33354497
H      2.37482244    -1.23457759    -4.79473657
H      1.62096762    -3.17451979    -2.74617162
H      0.31204891    -2.59078383    -0.58956377
      14
Molecule       4800 -1391.34725269   COC1=NC(N)=CO1
C     -0.09994210     1.37277309     0.01899571
O     -0.05369959    -0.05590695    -0.01551599
C     -1.21327129    -0.69818731    -0.01677287
N     -1.35155464    -1.98490997    -0.05094120
C     -2.73141348    -2.16366765    -0.03182761
N     -3.24728219    -3.44905936    -0.12476656
C     -3.35369728    -0.95858500     0.01786569
O     -2.34755520     0.01530782     0.02539877
H      0.94019835     1.69759987     0.01270473
H     -0.62221811     1.76923843    -0.85667876
H     -0.59842591     1.72727373     0.92598348
H     -2.58716871    -4.13868357     0.20830188
H     -4.15187041    -3.56668501     0.30890930
H     -4.36633508    -0.60215425     0.03719601
      14
Molecule       4801 -1399.32729061   COC1=NC(O)=CN1
C     -0.05522397     1.38373081    -0.01644938
O     -0.04746695    -0.04354900     0.03354124
C     -1.25705682    -0.61465064     0.01304421
N     -2.42672743    -0.01942994    -0.04665310
C     -3.33536536    -1.05453563    -0.04093936
O     -4.66335099    -0.80554579    -0.09388911
C     -2.72322231    -2.27126915     0.02178678
N     -1.35468930    -1.96047169     0.05657941
H      0.99193648     1.68670987     0.00815483
H     -0.53317390     1.73684993    -0.93497486
H     -0.59282814     1.79873778     0.84119935
H     -4.75445992     0.15371246    -0.13025157
H     -3.09141546    -3.28016146     0.04456159
H     -0.58415406    -2.60354716     0.10479071
      13
Molecule       4802 -1326.64286881   COC1=NC(O)=CO1
C     -0.08763011     1.35923186    -0.02337457
O     -0.06050575    -0.06971481     0.05068572
C     -1.22577597    -0.69718869     0.05002447
N     -1.38257342    -1.98330664     0.11151863
C     -2.75885004    -2.13357765     0.08047235
O     -3.31854292    -3.35464678     0.12728958
C     -3.37438481    -0.93148509     0.00153735
O     -2.35287429     0.02501241    -0.01871568
H      0.95655436     1.66993761    -0.00990405
H     -0.56776031     1.69374384    -0.94749153
H     -0.61791261     1.78508724     0.83328347
H     -2.59172425    -3.98713265     0.18017291
H     -4.38406302    -0.57276311    -0.04527938
      16
Molecule       4803 -1571.80893583   NC1=CNC(CO)=C1
N     -0.32368452     1.41326111     0.47277885
C     -0.02325764     0.06760138     0.17834222
C     -0.80493615    -0.82906954    -0.52088691
N     -0.17253577    -2.05517976    -0.47788292
C      1.00650795    -1.95164731     0.20773801
C      1.88332111    -3.14359991     0.40284196
O      2.05641057    -3.89802883    -0.79825077
C      1.12571158    -0.64349755     0.63282002
H      0.50630078     1.99306932     0.48261413
H     -0.98433169     1.81169460    -0.18271193
H     -1.74206961    -0.69642097    -1.03692078
H     -0.45893239    -2.88477138    -0.96764265
H      2.84369069    -2.81821731     0.82765365
H      1.44348477    -3.85679642     1.11111302
H      2.41343949    -3.29465209    -1.45938041
H      1.93573136    -0.24277438     1.22473761
      15
Molecule       4804 -1463.61249816   NC1=CNC(CO)=N1
N      0.02645889     1.38841196     0.08567760
C     -0.02581600    -0.00891007     0.03520230
C     -1.11729607    -0.84387038     0.10136610
N     -0.58080188    -2.12349207     0.08567932
C      0.76216547    -2.00096897     0.00369847
C      1.66480158    -3.19224190    -0.00074910
O      0.87913143    -4.32682303    -0.35108419
N      1.13762762    -0.73669839    -0.02947206
H      0.91118418     1.71993754    -0.27727311
H     -0.73816619     1.83629065    -0.40164641
H     -2.17700916    -0.66438374     0.15348024
H     -1.07060197    -3.00181866     0.07206491
H      2.48398392    -3.01916680    -0.71286547
H      2.12048939    -3.32215347     0.99380730
H      1.38882829    -5.11736727    -0.15492552
      15
Molecule       4805 -1499.66354466   NC1=COC(CO)=C1
N      0.04742781     1.39208084     0.10176415
C      0.01210346    -0.00718585     0.03230697
C     -1.03642558    -0.81651245    -0.29217740
O     -0.62905643    -2.12769538    -0.32753087
C      0.69065193    -2.14320655    -0.02481158
C      1.37285603    -3.47383085     0.00439069
O      2.49028834    -3.47923363     0.87580681
C      1.14116068    -0.87961317     0.20781536
H      0.67243941     1.73126022     0.82130590
H     -0.86635162     1.80636027     0.23089327
H     -2.07306501    -0.63683619    -0.52066185
H      0.63196938    -4.24725743     0.26084160
H      1.77351307    -3.73396650    -0.98317241
H      2.17990320    -3.18307622     1.73841289
H      2.15371850    -0.59813249     0.45153413
      14
Molecule       4806 -1393.53537821   NC1=COC(CO)=N1
N      0.19394446     1.28850465     0.26241132
C      0.02403910    -0.07612617     0.07564497
C     -1.00707101    -0.78878120    -0.45009710
O     -0.62002058    -2.12007525    -0.47380014
C      0.61500676    -2.12084747     0.04036298
C      1.37891756    -3.40130459     0.16294022
O      2.61114340    -3.19175150     0.80545329
N      1.05848072    -0.95158111     0.38597753
H      0.87387856     1.48811947     0.98341793
H     -0.66411287     1.79834123     0.41727443
H     -1.98681873    -0.56238089    -0.82853555
H      0.78048248    -4.13069136     0.72810521
H      1.52342803    -3.82802456    -0.84332156
H      2.72416239    -2.23457491     0.88172774
      15
Molecule       4808 -1458.82711095   NCC1=NC(N)=CO1
N      0.18549847     1.41377262    -0.23676002
C     -0.10840070     0.00928468     0.08290966
C      0.68023247    -0.56283375     1.21878358
N      0.27973451    -0.81041493     2.43068127
C      1.41185468    -1.25890228     3.09622343
N      1.31534688    -1.68374981     4.41568539
C      2.46348042    -1.25144657     2.23397239
O      1.99181182    -0.80350311     1.01564810
H      0.03108493     1.98344700     0.59103973
H      1.17272731     1.50660391    -0.46010915
H     -1.16651367    -0.08193407     0.33914551
H      0.06815785    -0.58672164    -0.81890611
H      0.52694041    -1.25953539     4.88549181
H      2.16366028    -1.57237464     4.95257125
H      3.50406235    -1.51532500     2.28583869
      14
Molecule       4809 -1392.31424478   NCC1=NC(O)=CO1
N      0.26086621     1.41073672    -0.16301184
C     -0.08665894     0.01772355     0.14342228
C      0.70588041    -0.47841413     1.30566046
N      0.27889794    -1.01825888     2.40816577
C      1.42803700    -1.31188584     3.11532435
O      1.37791184    -1.89030419     4.32878424
C      2.51827646    -0.93110600     2.40558649
O      2.04841461    -0.39273181     1.22431409
H      1.24355103     1.46223035    -0.41481515
H     -0.26049965     1.71301687    -0.98030043
H     -1.13996537    -0.03768567     0.42930238
H      0.05997703    -0.67922015    -0.70127019
H      0.44368319    -2.01116397     4.53744609
H      3.58115633    -0.95086449     2.55534076
      15
Molecule       4810 -1506.06539627   OCC1=CC(O)=CN1
O      0.66833358     0.27511109     0.75623524
C     -0.11897247     0.29876937    -0.43435117
C     -1.49923548    -0.22721795    -0.21393813
C     -2.73341406     0.20809439    -0.65947631
C     -3.70356646    -0.70706999    -0.16454367
O     -5.05683918    -0.68020724    -0.34940390
C     -3.04768846    -1.66682982     0.57317406
N     -1.70427838    -1.36119058     0.52174307
H      0.19993706     0.79943498     1.41539594
H     -0.18184743     1.30659116    -0.86928493
H      0.44128576    -0.32269016    -1.14415112
H     -2.91428759     1.07513218    -1.27855677
H     -5.27155787     0.07616655    -0.90200690
H     -3.42576061    -2.51056201     1.12447617
H     -0.97126353    -1.83931905     1.01630567
      14
Molecule       4811 -1399.92405211   OCC1=NC(O)=CN1
O     -0.09490106     1.35175662    -0.28374298
C     -0.02675034    -0.02867816     0.05307640
C     -1.42264321    -0.56340700     0.03868847
N     -1.77507388    -1.83727247     0.03852460
C     -3.14116310    -1.82565859     0.06142277
O     -3.85324414    -2.97498687     0.06674347
C     -3.63599935    -0.54650662     0.07254923
N     -2.50028733     0.25062581     0.06461736
H      0.75445771     1.75400749    -0.08399452
H      0.58524855    -0.59942215    -0.65991723
H      0.41895638    -0.17083538     1.05033307
H     -3.20495999    -3.68904665     0.04839318
H     -4.63370238    -0.14675084     0.07563824
H     -2.44846058     1.25477335     0.03183684
      13
Molecule       4812 -1328.18591460   OCC1=NC(O)=CO1
O      0.22163562     0.97863667    -0.77887014
C     -0.07773769     0.14546598     0.31232754
C     -1.43357072    -0.46957214     0.16609947
N     -2.17986464    -0.40558492    -0.89610199
C     -3.30503217    -1.13972912    -0.56745775
O     -4.32199541    -1.30093769    -1.43093085
C     -3.18395578    -1.62112431     0.69358977
O     -1.96054022    -1.18113204     1.16999045
H     -0.41404407     0.76944770    -1.47546962
H      0.66760777    -0.66086710     0.41864858
H     -0.04019765     0.73005663     1.24175639
H     -4.08858723    -0.82198773    -2.23495535
H     -3.78674919    -2.21725712     1.35197604
      19
Molecule       4813 -1876.22632943   CCC1=CN(C)C=C1
C      0.09634615     1.55356211     0.18526078
C     -0.09766856     0.04915933    -0.07059314
C      0.64625051    -0.45203678    -1.27560785
C      0.09436305    -0.86270495    -2.46995123
N      1.10367302    -1.24771047    -3.32009344
C      0.93186523    -1.65294084    -4.69770652
C      2.30600436    -1.07702485    -2.68136995
C      2.05966710    -0.59039861    -1.41906758
H      1.15405331     1.79357082     0.33377347
H     -0.25790052     2.14179676    -0.66722744
H     -0.45177376     1.87721972     1.07653625
H      0.22105078    -0.50615240     0.82131866
H     -1.16679284    -0.16167894    -0.19219187
H     -0.93722224    -0.91748881    -2.78328496
H      0.87900990    -0.79240595    -5.37572932
H      1.77127318    -2.28304089    -5.00121714
H      0.01192787    -2.23428830    -4.80218095
H      3.23038551    -1.32266123    -3.18078492
H      2.80603212    -0.37705003    -0.66802666
      18
Molecule       4814 -1765.98860346   CCC1=CN(C)C=N1
C      0.03388349     1.55790886    -0.18317535
C     -0.02324101     0.04296273     0.06962870
C     -1.41322828    -0.50795695    -0.01550828
C     -1.92699713    -1.41592510    -0.90763454
N     -3.25483737    -1.58077345    -0.56866269
C     -4.21642552    -2.44549805    -1.21868377
C     -3.47700844    -0.76953506     0.50353808
N     -2.40018851    -0.11135229     0.86422458
H      1.05369634     1.93821966    -0.06607305
H     -0.30651152     1.79911268    -1.19550610
H     -0.61505380     2.08341859     0.52239034
H      0.61732527    -0.48263089    -0.64781314
H      0.38401964    -0.16735294     1.06655801
H     -1.48511031    -1.95129695    -1.73255867
H     -3.90472961    -3.49333945    -1.16196991
H     -5.18110197    -2.34302705    -0.71774405
H     -4.34105875    -2.17283606    -2.27146649
H     -4.44807653    -0.70904028     0.97449211
      17
Molecule       4815 -1687.66600909   CN1C=CC(CO)=C1
C      0.20070833     1.38063080     0.06038857
N      0.01595983    -0.05398642     0.00570860
C     -0.24238954    -0.78056610    -1.12955636
C     -0.22915961    -2.11612841    -0.80026840
C      0.04528633    -2.21039266     0.59456235
C      0.13597105    -3.45525659     1.42767525
O      1.04015138    -3.32669541     2.51960291
C      0.19648653    -0.91861892     1.05646240
H      1.24682909     1.66511249    -0.10411630
H     -0.41498063     1.85904451    -0.70492728
H     -0.11284515     1.75572890     1.03762350
H     -0.40386660    -0.28328553    -2.07323533
H     -0.41307024    -2.93782636    -1.47653503
H     -0.82914618    -3.69901589     1.88912234
H      0.40023154    -4.31054777     0.78469429
H      1.86779689    -2.99573851     2.15424037
H      0.41344747    -0.55174292     2.04692751
      16
Molecule       4816 -1575.78232578   CN1C=NC(CO)=C1
C     -0.00251796     1.46332736    -0.00685208
N     -0.00185051     0.01619258     0.02816706
C     -0.04027938    -0.82745275    -1.04116850
N     -0.02476002    -2.09111611    -0.68165155
C      0.02741292    -2.07153940     0.69313454
C      0.05962805    -3.33575507     1.48861488
O      0.10822143    -2.99602880     2.86659981
C      0.04218401    -0.78137167     1.15406066
H      0.91153863     1.86763988     0.43948595
H     -0.05703034     1.79350219    -1.04610922
H     -0.86483700     1.86773065     0.53238844
H     -0.07925731    -0.45594257    -2.05521502
H     -0.83137489    -3.93987075     1.25229748
H      0.93476125    -3.93489836     1.18884735
H      0.13284715    -3.81244071     3.37249480
H      0.07864293    -0.37123419     2.14830949
      18
Molecule       4817 -1748.93791617   CNC1=CN(C)C=C1
C      0.09134648     1.42356011     0.08881005
N     -0.22680636     0.02386475    -0.13476861
C      0.49867177    -0.66058482    -1.12046400
C      0.64936882    -2.03157947    -1.22219872
N      1.38640564    -2.30045324    -2.35929898
C      1.71877638    -3.62209395    -2.83702891
C      1.69896791    -1.12364534    -2.97539624
C      1.17248312    -0.08440786    -2.23766301
H      1.15698216     1.61442184     0.29936651
H     -0.18552505     2.01503691    -0.79051126
H     -0.50086470     1.79291287     0.93028889
H     -0.27334386    -0.49643507     0.72985039
H      0.29116860    -2.82973928    -0.59189568
H      0.82738278    -4.16717864    -3.17002220
H      2.40661735    -3.53583724    -3.68049359
H      2.20861190    -4.20792802    -2.05166689
H      2.27556778    -1.11700784    -3.88702417
H      1.26754745     0.96407685    -2.46946218
      17
Molecule       4818 -1642.08497628   CNC1=CN(C)C=N1
C      0.05548260     1.37972295    -0.15410851
N     -0.00471905    -0.02068049     0.21056914
C     -1.22590011    -0.66985121     0.11172940
C     -2.49841565    -0.14059638     0.08789132
N     -3.34633751    -1.24114723     0.03736373
C     -4.79057336    -1.20840270     0.00248518
C     -2.55447830    -2.34055086     0.02240229
N     -1.27248599    -2.04201758     0.06445815
H      1.08996594     1.72550089    -0.09208467
H     -0.32721910     1.59043943    -1.16691976
H     -0.53303777     1.97490646     0.55414747
H      0.74287420    -0.58897740    -0.16111669
H     -2.87838373     0.86574740     0.10697110
H     -5.15025734    -0.66058767    -0.87511139
H     -5.16824523    -2.23165670    -0.04808464
H     -5.19576529    -0.73162893     0.90141871
H     -2.96718031    -3.33815823    -0.02200572
      17
Molecule       4819 -1681.65635090   COC1=CN(C)C=C1
C     -0.04431491     1.39467310     0.03954035
O     -0.07953064    -0.01448846    -0.03536810
C      0.58115612    -0.56839439    -1.08901516
C      0.64042135    -1.92973187    -1.30377045
N      1.37035024    -2.13643816    -2.45486894
C      1.72149883    -3.43299131    -2.98927342
C      1.77262925    -0.93231349    -2.95701684
C      1.29999693     0.07260838    -2.13699078
H      0.98408185     1.77027815     0.13290249
H     -0.50893106     1.85945049    -0.84111677
H     -0.60935786     1.67416337     0.93102154
H      0.22600986    -2.74752971    -0.73893461
H      0.83634357    -4.07353470    -3.05232290
H      2.12809515    -3.30770505    -3.99477665
H      2.47211398    -3.93687673    -2.36903559
H      2.36422575    -0.88231258    -3.85748655
H      1.44519832     1.12983758    -2.28607647
      16
Molecule       4820 -1574.57939013   COC1=CN(C)C=N1
C      0.00283462     1.40880070     0.04359451
O      0.04692692    -0.01146548    -0.02233468
C      0.63645918    -0.62832599     1.02093863
C      0.78518526    -1.98908419     1.15783875
N      1.43847275    -2.14903165     2.36890833
C      1.82960411    -3.40483487     2.97141608
C      1.63927830    -0.90850596     2.87607401
N      1.16630456     0.03886399     2.08645926
H      1.00947630     1.83734151     0.09014181
H     -0.49948759     1.73308871    -0.86954675
H     -0.55693737     1.75013327     0.92072881
H      0.50110901    -2.82051233     0.53742354
H      2.52431559    -3.94946373     2.32408343
H      2.32508445    -3.20210996     3.92287809
H      0.95605778    -4.03717227     3.15946970
H      2.13443006    -0.75164065     3.82298501
      17
Molecule       4821 -1694.60124374   CC1=CC=C(CO)N1
C      0.42801019     1.34905110     0.15548366
C      0.01501628    -0.06989705    -0.05718110
C     -0.58703350    -0.68700210    -1.13251899
C     -0.71938313    -2.07156098    -0.82582401
C     -0.20359880    -2.26390454     0.43477280
C     -0.12096921    -3.46601396     1.30996512
O      1.12071827    -3.41977979     2.01706304
N      0.22338293    -1.04041470     0.89429048
H      1.51120869     1.44919202     0.30198757
H      0.15802478     1.94833006    -0.71712510
H     -0.06060885     1.79772047     1.02965560
H     -0.89254720    -0.19422222    -2.04349164
H     -1.15231239    -2.83701599    -1.45240633
H     -0.95643291    -3.48833714     2.03069408
H     -0.20559911    -4.36937519     0.68852824
H      1.09540554    -4.09401544     2.70286722
H      0.74360109    -0.93116940     1.74862057
      16
Molecule       4822 -1625.12151280   CC1=CC=C(CO)O1
C      0.18514693     1.37682284    -0.14120855
C     -0.06613319    -0.08644518    -0.07376906
C     -1.19505844    -0.84350962    -0.01814707
C     -0.77013764    -2.21211316     0.02462919
C      0.58790289    -2.19673020    -0.00046423
C      1.64600647    -3.24325471    -0.00375149
O      2.35585010    -3.32747353    -1.23640778
O      1.03096490    -0.90043609    -0.05873491
H      0.73511132     1.65039595    -1.04909013
H     -0.76497171     1.91536334    -0.14324217
H      0.77464577     1.72484029     0.71478910
H     -2.20804694    -0.47192332    -0.01044384
H     -1.39425269    -3.09129191     0.06638151
H      2.34294922    -3.07346073     0.83241101
H      1.17706700    -4.21869654     0.14963612
H      2.70774262    -2.44977335    -1.41837877
      16
Molecule       4823 -1580.17677459   CC1=CN=C(CN)O1
C      0.23220691     1.41554562    -0.07242875
C      0.00179813    -0.04636161     0.03096199
C     -1.07958026    -0.83690790     0.23408358
N     -0.69139032    -2.17230620     0.24079189
C      0.58907951    -2.13979681     0.04889858
C      1.54707621    -3.27968791    -0.09642198
N      2.06641456    -3.49441043    -1.45438656
O      1.08829353    -0.87793943    -0.09001676
H      0.92349720     1.76976973     0.70050163
H      0.65786223     1.68945371    -1.04439827
H     -0.71487150     1.94651138     0.04715455
H     -2.10747787    -0.54251610     0.37716560
H      2.40209757    -3.12730005     0.57155777
H      1.02757718    -4.18277201     0.23254925
H      1.28672122    -3.63819617    -2.09077807
H      2.53556186    -2.65065512    -1.77207118
      16
Molecule       4824 -1583.62744916   CC1=CN=C(CO)N1
C      0.04195513     1.48265665     0.10315612
C      0.00164884    -0.00238380    -0.01971699
C     -0.13760684    -0.84066578    -1.09696197
N     -0.14159606    -2.16246838    -0.70590654
C      0.00097152    -2.13133009     0.59846351
C      0.10519108    -3.30681269     1.51600938
O     -0.22530669    -2.86012948     2.82799550
N      0.09951836    -0.85394355     1.06391036
H      0.98374509     1.83820915     0.53925584
H     -0.05576047     1.93671542    -0.88581611
H     -0.77362599     1.86955086     0.72672695
H     -0.24162518    -0.56101642    -2.13507003
H     -0.57172848    -4.09539678     1.16031305
H      1.12766845    -3.71675755     1.49074083
H      0.00808987    -3.55546707     3.44897210
H      0.15895307    -0.61115641     2.03910762
      15
Molecule       4825 -1515.04631179   CC1=CN=C(CO)O1
C     -0.04167968     1.41379856     0.34097147
C     -0.02934595    -0.01681421    -0.04938445
C     -0.88480151    -0.84844510    -0.68911658
N     -0.32286720    -2.12027861    -0.77245146
C      0.82500467    -2.00120466    -0.19010754
C      1.82914393    -3.09510314    -0.01271790
O      1.35869697    -4.29586149    -0.57011888
O      1.08574716    -0.76100388     0.27818160
H      0.78590825     1.96366833    -0.12069273
H     -0.97906185     1.87345862     0.02009487
H      0.04623811     1.53512300     1.42629719
H     -1.85943772    -0.62880089    -1.09475213
H      2.77876159    -2.79551764    -0.48355333
H      2.04014936    -3.22317607     1.06070796
H      0.48388926    -4.10610737    -0.93686428
      16
Molecule       4826 -1584.69735281   CC1=NC=C(CO)N1
C      0.47539842     1.29485451     0.07500998
C      0.01463190    -0.11889633    -0.04905512
N     -0.65206495    -0.62731013    -1.06494076
C     -0.84355862    -1.95519308    -0.75718227
C     -0.29763590    -2.26134856     0.46225168
C     -0.21783613    -3.51176157     1.26770515
O      1.11218801    -3.80627112     1.69628541
N      0.24594429    -1.06913911     0.90570526
H      1.56659783     1.36393696     0.15494356
H      0.16007288     1.84193896    -0.81413000
H      0.04819757     1.78806465     0.95572385
H     -1.37287891    -2.61776475    -1.42626554
H     -0.79394196    -3.42816411     2.19732877
H     -0.65794160    -4.33576554     0.68854200
H      1.65573225    -3.87830391     0.90384440
H      0.78120511    -0.96299811     1.75203520
      15
Molecule       4827 -1514.20544910   CC1=NC=C(CO)O1
C      0.13730626     1.36983756     0.14626779
C     -0.01292891    -0.09555913    -0.04612230
N     -0.31513099    -0.74188918    -1.12736391
C     -0.30982623    -2.07927831    -0.74852281
C     -0.00702264    -2.18070394     0.56657102
C      0.16602796    -3.28803240     1.54405126
O      1.50746489    -3.44442926     1.99146142
O      0.18621270    -0.89950856     1.03387903
H      1.14945769     1.62269966     0.47900102
H     -0.06122836     1.87149362    -0.80091792
H     -0.56121454     1.74262028     0.90254753
H     -0.52599217    -2.86968304    -1.44994118
H     -0.51659696    -3.14408475     2.39624365
H     -0.10880976    -4.22760684     1.05740950
H      1.77270673    -2.61336385     2.39918629
      19
Molecule       4828 -1883.67298430   CCC1=CC=C(C)N1
C     -0.26518431     1.53787760     0.17179600
C      0.11557263     0.05701953    -0.01192464
C      0.87626861    -0.52297280     1.13852189
C      2.19278351    -0.90703293     1.25639790
C      2.39642174    -1.37051446     2.58812631
C      1.20050205    -1.26204056     3.26033306
C      0.82522981    -1.60165031     4.66484755
N      0.28812233    -0.74420143     2.36672307
H      0.62928625     2.15337212     0.30557414
H     -0.81533347     1.91268098    -0.69742233
H     -0.89849012     1.68157302     1.05390255
H     -0.79677999    -0.52735414    -0.19858962
H      0.73158452    -0.05064631    -0.91040161
H      2.92869115    -0.85954805     0.46743447
H      3.31633269    -1.74723753     3.01006629
H      0.46885248    -0.72718430     5.22471809
H      0.03501442    -2.36215221     4.71363643
H      1.69461637    -1.99801049     5.19455240
H     -0.67866603    -0.56464293     2.57797147
      18
Molecule       4829 -1815.12071236   CCC1=CC=C(C)O1
C     -0.32205088     1.46278901    -0.19056091
C      0.13327320     0.00629045     0.00695402
C      0.92979439    -0.52769412    -1.13311594
C      2.21102547    -0.96267471    -1.26562568
C      2.37507164    -1.34497589    -2.63886922
C      1.18274136    -1.11581637    -3.25023643
C      0.69022626    -1.29638269    -4.64081907
O      0.29180990    -0.61667844    -2.34126165
H      0.53898710     2.13019849    -0.29346547
H     -0.93078654     1.55779572    -1.09394079
H     -0.91954042     1.80187065     0.66120751
H      0.74574488    -0.07737159     0.91054302
H     -0.74926715    -0.62717501     0.16779505
H      2.95016656    -1.00778473    -0.48062524
H      3.26341487    -1.73965037    -3.10751373
H     -0.15686308    -1.99103929    -4.68330802
H      0.35549867    -0.34837275    -5.07798375
H      1.49060694    -1.69654922    -5.26725728
      18
Molecule       4830 -1761.40841185   CCC1=CC=C(N)N1
C      0.00289602     1.53050406    -0.27762921
C     -0.04591539     0.04464778     0.12403921
C     -1.42587587    -0.52967573     0.17619438
C     -2.18987362    -0.96069959     1.23656363
C     -3.44323794    -1.41474493     0.72849287
C     -3.41632916    -1.23940933    -0.63639965
N     -4.36445176    -1.45103018    -1.66301876
N     -2.19303090    -0.70191262    -0.95937139
H      1.03353573     1.89981747    -0.29116884
H     -0.41960058     1.69031482    -1.27560523
H     -0.57302266     2.14034585     0.42472623
H      0.58207820    -0.53400015    -0.56851271
H      0.40469025    -0.07778712     1.11434452
H     -1.87351977    -0.96412339     2.26928653
H     -4.26054298    -1.83770160     1.29309073
H     -5.30200573    -1.46179366    -1.27971085
H     -4.22369303    -2.33909625    -2.13781353
H     -1.94733459    -0.40881327    -1.88956892
      17
Molecule       4831 -1693.84760487   CCC1=CC=C(N)O1
C     -0.25768838     1.52414198    -0.17650172
C      0.10513800     0.03698350    -0.01651421
C      0.90147346    -0.51113488    -1.14727354
C      2.15001989    -1.02410049    -1.27390351
C      2.32793712    -1.39128171    -2.65394101
C      1.15948694    -1.06046867    -3.27037139
N      0.72750503    -1.08054344    -4.59172606
O      0.28267073    -0.52737482    -2.38598009
H      0.64432688     2.14075038    -0.23532210
H     -0.83371303     1.68511689    -1.09207184
H     -0.85817580     1.87190956     0.66997496
H      0.68779727    -0.11044513     0.89887612
H     -0.81866435    -0.54528453     0.10666523
H      2.86751201    -1.14044750    -0.47583762
H      3.19611082    -1.83654419    -3.11245467
H      1.25728170    -1.72875297    -5.15821886
H     -0.26382111    -1.27212252    -4.67144491
      17
Molecule       4832 -1696.20892300   CCC1=CC=C(O)N1
C      0.04125303     1.50842275    -0.27218294
C     -0.03597490     0.02640760     0.13942221
C     -1.42365513    -0.52731491     0.17651476
C     -2.20998715    -0.94822608     1.21913651
C     -3.47496692    -1.37295231     0.69792816
C     -3.40727550    -1.19137351    -0.66057220
O     -4.27689540    -1.41201775    -1.68199025
N     -2.18084723    -0.68338181    -0.97897558
H      1.07786847     1.86078749    -0.27783155
H     -0.36844586     1.66740883    -1.27562993
H     -0.53208896     2.13251444     0.41964842
H      0.59575756    -0.56590147    -0.53857789
H      0.39662499    -0.09643749     1.13764566
H     -1.91406964    -0.95475738     2.25764866
H     -4.31591971    -1.76197206     1.25091633
H     -5.08835428    -1.77091763    -1.31118523
H     -1.88717542    -0.47334101    -1.91720240
      17
Molecule       4833 -1704.77442725   CCC1=CN=C(C)O1
C      0.27107017     1.50469799    -0.10153508
C     -0.06733814     0.01703297     0.09837332
C      0.54323454    -0.57170985     1.31980253
C      0.07309356    -1.11577908     2.46741345
N      1.13641482    -1.50078617     3.27807653
C      2.19203500    -1.17863985     2.60123051
C      3.62034086    -1.35409914     2.97115934
O      1.91684193    -0.60709353     1.39680166
H      1.35233253     1.64941450    -0.17631358
H     -0.18836417     1.88482016    -1.01866784
H     -0.09210540     2.10388051     0.73872942
H     -1.15150639    -0.11662806     0.17245738
H      0.25742785    -0.54990107    -0.78394993
H     -0.95230840    -1.26120686     2.76926160
H      4.14212881    -1.98788538     2.24636105
H      4.14246208    -0.39196051     3.00228976
H      3.67447371    -1.82022439     3.95517991
      16
Molecule       4834 -1586.73424855   CCC1=CN=C(N)O1
C      0.23958063     1.54143730    -0.07907726
C     -0.03326447     0.03637208     0.09043955
C      0.56877705    -0.54628271     1.31683164
C      0.10855281    -1.13024121     2.44408237
N      1.16906825    -1.49878477     3.27466032
C      2.21339600    -1.10969374     2.61360854
N      3.53006422    -1.15759363     3.00520355
O      1.95839928    -0.52597197     1.42144529
H      1.31443314     1.73808918    -0.12355150
H     -0.21381617     1.91554813    -1.00197493
H     -0.17128943     2.10871419     0.76132629
H     -1.11192831    -0.14734990     0.13631679
H      0.33492184    -0.49903446    -0.79530561
H     -0.91586322    -1.32341123     2.72223620
H      3.68419492    -1.81517692     3.75550552
H      4.18996265    -1.25632395     2.24726871
      16
Molecule       4835 -1590.08075654   CCC1=CN=C(O)N1
C      0.04276903     1.51308498    -0.25762725
C     -0.03169599     0.03015924     0.14953996
C     -1.41392155    -0.53221538     0.15613771
C     -2.22272806    -0.99878842     1.15234794
N     -3.45297530    -1.41603450     0.65988498
C     -3.37405639    -1.19752308    -0.62231830
O     -4.32099688    -1.44055389    -1.54658376
N     -2.18393482    -0.66791614    -1.00350501
H      1.07623492     1.87242791    -0.23342236
H     -0.33869915     1.67065934    -1.27232351
H     -0.55399093     2.13148045     0.41910967
H      0.61714432    -0.55847543    -0.51463595
H      0.37825795    -0.09274217     1.15732981
H     -1.99402960    -1.06371068     2.20540748
H     -5.07181962    -1.81150857    -1.06614961
H     -1.91878497    -0.43205801    -1.94441089
      15
Molecule       4836 -1520.99635657   CCC1=CN=C(O)O1
C      0.18770571     1.57830395    -0.03408208
C     -0.05450850     0.06369342     0.08863993
C      0.56949222    -0.54547450     1.29084642
C      0.13033194    -1.17635722     2.40185551
N      1.20975863    -1.53608712     3.21653103
C      2.22687614    -1.10102479     2.55108725
O      3.51937632    -1.17369287     2.86439919
O      1.95980655    -0.49341801     1.38731203
H      1.25789651     1.79723022    -0.08311833
H     -0.28243624     1.97132317    -0.94031794
H     -0.22644520     2.11062076     0.82732397
H     -1.12861127    -0.14405688     0.13784946
H      0.31805164    -0.43715049    -0.81476738
H     -0.88593384    -1.40455974     2.68188246
H      3.57033360    -1.63002680     3.71399264
      17
Molecule       4837 -1704.68657593   CCC1=NC=C(C)O1
C      0.31824352     1.46200562    -0.15495687
C     -0.06466246     0.00160064     0.13935287
C      0.57745278    -0.53746390     1.37078950
N      0.01891594    -0.93834594     2.46820791
C      1.08084341    -1.32577330     3.27906660
C      2.25063559    -1.13619106     2.62370561
C      3.68346829    -1.35144108     2.94236328
O      1.93771018    -0.62602882     1.38696614
H      1.39950403     1.56400594    -0.28206313
H     -0.16732515     1.80708750    -1.07222225
H      0.00913011     2.11897631     0.66334918
H     -1.14411339    -0.09475883     0.27790217
H      0.21262000    -0.62709666    -0.71595885
H      0.92459999    -1.71244247     4.27393978
H      4.15091920    -2.05506356     2.24421786
H      4.25236558    -0.41591556     2.89570092
H      3.77842076    -1.75843313     3.95165588
      16
Molecule       4838 -1582.89640063   CCC1=NC=C(N)O1
C      0.24913805     1.51727176    -0.08231530
C     -0.02612235     0.01596656     0.10919414
C      0.60216000    -0.54984921     1.33400634
N      0.04857518    -1.07387177     2.37435020
C      1.10496485    -1.44626020     3.20603898
C      2.27269982    -1.10382041     2.60333776
N      3.61358429    -1.12660777     2.95465600
O      1.97850354    -0.52791769     1.40535330
H      1.32294883     1.71157206    -0.15345274
H     -0.22457874     1.87999909    -0.99922024
H     -0.14432198     2.09589846     0.75856396
H     -1.09934603    -0.17187233     0.19373130
H      0.33125465    -0.53407150    -0.77099028
H      0.94604037    -1.92380749     4.15885446
H      3.79370545    -1.73838895     3.73904562
H      4.22086596    -1.36012820     2.17824584
      16
Molecule       4839 -1584.26625380   CCC1=NC=C(O)N1
C      0.05557997     1.38172586    -0.47799364
C     -0.08779085     0.06563987     0.30713403
C     -1.46054381    -0.52232246     0.25222669
N     -2.32075553    -0.58337709     1.23857798
C     -3.46147134    -1.18205345     0.73114929
C     -3.26936228    -1.48152840    -0.58922320
O     -4.00909815    -2.05936901    -1.56739834
N     -2.00039713    -1.06307946    -0.89742874
H      1.07276609     1.77607667    -0.39208108
H     -0.15722837     1.24090530    -1.54331176
H     -0.63889933     2.13605514    -0.09719686
H      0.64967678    -0.66055597    -0.06080638
H      0.13410420     0.23519775     1.36383410
H     -4.33459579    -1.35993710     1.33977497
H     -4.86351918    -2.30165360    -1.19733888
H     -1.56586575    -1.15602869    -1.80033454
      18
Molecule       4840 -1756.71777857   CNC1=CC=C(C)N1
C     -0.77237804     0.87488419     0.14016022
N      0.48569565     0.16779262    -0.13398941
C      1.06222543    -0.49223159     0.96915152
C      2.01722129    -0.12955789     1.89252026
C      2.21474515    -1.24544458     2.75841190
C      1.37091173    -2.25534626     2.35551857
C      1.15153683    -3.62828827     2.89828827
N      0.67619538    -1.78168461     1.26332218
H     -0.68214610     1.65424317     0.91252817
H     -1.13516379     1.33379682    -0.78454102
H     -1.52619284     0.15721550     0.47670254
H      1.15931338     0.80637123    -0.53832762
H      2.51031548     0.82960772     1.94472495
H      2.89441193    -1.30018114     3.59598971
H      0.11881649    -3.78292142     3.23687128
H      1.37075944    -4.41063282     2.15985682
H      1.80719746    -3.79509285     3.75624848
H      0.04540722    -2.31431117     0.68864134
      17
Molecule       4841 -1689.18207197   CNC1=CC=C(C)O1
C     -0.13938776     1.43324427    -0.23091454
N      0.36695323     0.09884792     0.08221684
C      0.72333938    -0.73309321    -0.96586707
C      0.62315136    -2.07779487    -1.16958023
C      1.29409654    -2.33007125    -2.41642091
C      1.73597746    -1.13781823    -2.88648982
C      2.46185171    -0.70478394    -4.10676562
O      1.39045473    -0.14366370    -1.99066185
H      0.61568361     1.98129520    -0.79727112
H     -1.07045623     1.42529659    -0.81835919
H     -0.31812032     1.96782807     0.70499777
H     -0.20671996    -0.39304194     0.75246945
H      0.13701382    -2.79263684    -0.52518791
H      1.41844767    -3.28554708    -2.90298309
H      1.87295728     0.00098673    -4.70573417
H      3.41196563    -0.21214924    -3.86648283
H      2.68040129    -1.57554262    -4.72958543
      16
Molecule       4842 -1567.20301632   CNC1=CC=C(N)O1
C     -0.18630813     1.44183466     0.08920080
N     -0.12378522     0.06308723    -0.38955730
C     -1.18938646    -0.77857393    -0.11784078
C     -1.27100438    -2.10809123     0.18162527
C     -2.67425412    -2.41268629     0.21724930
C     -3.34734651    -1.26523076    -0.03679825
N     -4.70680922    -0.96376267    -0.09310647
O     -2.42465217    -0.23825494    -0.24973155
H      0.70305343     1.97343930    -0.25735609
H     -1.06341858     1.93194522    -0.33733573
H     -0.24503728     1.52621853     1.18537589
H      0.75482655    -0.38868925    -0.17871406
H     -0.44525037    -2.78125305     0.34844429
H     -3.13250707    -3.36866782     0.41575882
H     -4.96544368    -0.51114719    -0.96440343
H     -5.00783353    -0.36256573     0.66857250
      16
Molecule       4843 -1568.97196552   CNC1=CC=C(O)N1
C      0.23034313     0.99573068     0.67590829
N     -0.10309411     0.13479915    -0.46597465
C     -1.33216934    -0.54683110    -0.37344138
C     -2.62615161    -0.22418009    -0.69894759
C     -3.45669509    -1.35246840    -0.39510622
C     -2.62633269    -2.31744554     0.11935987
O     -2.83260496    -3.57953444     0.58136825
N     -1.34900486    -1.83952324     0.13608275
H      1.20579595     1.46118682     0.50300645
H     -0.51164515     1.78662778     0.86540044
H      0.30482276     0.38424666     1.57993218
H     -0.06359612     0.66735025    -1.32601273
H     -2.95447528     0.71984952    -1.10726966
H     -4.52424549    -1.43467091    -0.53032612
H     -3.77346758    -3.76903000     0.51953358
H     -0.53110709    -2.36864370     0.38531563
      16
Molecule       4844 -1578.44924103   CNC1=CN=C(C)O1
C     -0.04151109     1.44907201     0.16230450
N      0.40483336     0.08185755    -0.10575172
C      0.71452172    -0.72886651     0.96796080
C      0.51982195    -2.03869952     1.27589124
N      1.17959481    -2.32124725     2.47141803
C      1.71344691    -1.20508944     2.83548725
C      2.51050501    -0.89400308     4.04862718
O      1.47563006    -0.17451061     1.95607194
H      0.73267032     1.97616993     0.72285341
H     -0.18188218     1.96365894    -0.79092058
H     -0.97933534     1.50021914     0.73566984
H     -0.18632286    -0.40376630    -0.76578532
H     -0.03328594    -2.78820757     0.73396413
H      3.50580527    -0.51726181     3.78894624
H      2.02104795    -0.13123745     4.66454038
H      2.61926425    -1.80572916     4.63684974
      15
Molecule       4845 -1459.95098041   CNC1=CN=C(N)O1
C      0.32644245     1.26600596     0.27872581
N     -0.30435360     0.04819514    -0.24086193
C      0.45038553    -0.72251005    -1.10380786
C      0.99041254    -1.95796496    -1.04293824
N      1.69927727    -2.25042341    -2.20511072
C      1.55193371    -1.17844682    -2.92459275
N      1.99529897    -0.97148741    -4.20876754
O      0.82589499    -0.19492114    -2.36533227
H      1.24631619     0.99142005     0.80239444
H      0.57890967     2.00198201    -0.49850458
H     -0.34941811     1.73717389     0.99813969
H     -1.23143527     0.24249803    -0.60323360
H      0.91533415    -2.66268762    -0.22992741
H      2.72832944    -1.61377682    -4.47209048
H      2.20369853    -0.00977262    -4.43419707
      15
Molecule       4846 -1462.58652018   CNC1=CN=C(O)N1
C      0.47386763     1.01782172    -0.52654949
N     -0.35194633     0.15292777     0.32667503
C      0.33021154    -0.53968658     1.33770491
C      0.58056570    -0.31742440     2.66216661
N      1.27999811    -1.38066815     3.22276196
C      1.45310493    -2.21381565     2.23563705
O      2.09449563    -3.39617966     2.27919183
N      0.91331852    -1.78250662     1.06828183
H      1.21876842     0.40947747    -1.04787247
H     -0.16267020     1.48787812    -1.28175760
H      1.00866299     1.80286900     0.02895714
H     -1.12131918     0.67721730     0.72314474
H      0.29458283     0.53817932     3.25479447
H      2.39886465    -3.49803745     3.18992254
H      0.85150982    -2.29187021     0.20320742
      14
Molecule       4847 -1394.46534724   CNC1=CN=C(O)O1
C      0.10878455     1.26025530     0.40296187
N     -0.05882345     0.04039059    -0.39514905
C     -1.16515901    -0.73521980    -0.11963240
C     -1.34991789    -1.98331673     0.36117346
N     -2.70988453    -2.28014801     0.45858529
C     -3.27360783    -1.19457212     0.03559160
O     -4.57695563    -0.94139853    -0.07671003
O     -2.46500141    -0.20333341    -0.33667929
H      1.05733156     1.73231818     0.13245476
H     -0.69995378     1.99206748     0.26747932
H      0.15167532     0.98692079     1.46079829
H      0.04851367     0.22999349    -1.38548011
H     -0.59005290    -2.69469617     0.64245251
H     -5.03565967    -1.73710507     0.22326354
      16
Molecule       4848 -1583.15179699   CNC1=NC=C(C)O1
C     -0.14306287     1.36104718     0.00112649
N      0.10145262    -0.07242794    -0.00229437
C      0.70702535    -0.63041458     1.08679659
N      1.34917416    -0.03258381     2.04329901
C      1.81132400    -1.09120791     2.82883740
C      1.41480940    -2.27369370     2.31324064
C      1.57128206    -3.70120587     2.67868649
O      0.68523216    -1.98310904     1.16327317
H      0.79564232     1.87993451     0.20424615
H     -0.50553030     1.65821775    -0.98530967
H     -0.87117014     1.67227672     0.76277443
H     -0.61334754    -0.65086692    -0.41651142
H      2.39575882    -0.91640547     3.71888089
H      0.60390091    -4.18710795     2.85401901
H      2.08577108    -4.26989034     1.89490364
H      2.16024119    -3.77900733     3.59577985
      15
Molecule       4849 -1460.93993533   CNC1=NC=C(N)O1
C      0.05039188     1.35478582    -0.09092278
N     -0.04943700    -0.08405558     0.09436747
C     -1.28597240    -0.66223827     0.05753888
N     -2.44194054    -0.07077613     0.13824857
C     -3.34671274    -1.13039337     0.12646216
C     -2.70394114    -2.31174989     0.02680000
N     -3.12128783    -3.63381275    -0.03566098
O     -1.32490445    -2.00876330    -0.02066889
H      1.07843227     1.66463662     0.10895655
H     -0.23531649     1.68018210    -1.10065582
H     -0.61348707     1.85015947     0.61996862
H      0.68080091    -0.64482801    -0.31682983
H     -4.41158038    -0.96986916     0.18556099
H     -2.87647384    -4.08746111    -0.91027674
H     -2.76094632    -4.19886387     0.72679348
      15
Molecule       4850 -1459.49415351   CNC1=NC=C(O)N1
C      0.14859488     1.30556503    -0.22639229
N     -0.34228791     0.03689393     0.30666358
C      0.50316860    -0.70037847     1.12856311
N      0.73695003    -1.98204378     1.03408678
C      1.54972488    -2.29865046     2.12192421
C      1.80472850    -1.17413496     2.84582059
O      2.52448658    -0.87165717     3.95668060
N      1.14013373    -0.14206849     2.21251967
H      1.09982359     1.22046765    -0.77355961
H     -0.60722900     1.71929183    -0.89808404
H      0.28643482     2.02987781     0.58335367
H     -0.68720671    -0.57957544    -0.41822580
H      1.90360256    -3.30323406     2.29270114
H      2.93994259    -1.67912285     4.27425156
H      1.06055692     0.79723690     2.56212947
      17
Molecule       4851 -1690.66550435   COC1=CC=C(C)N1
C      0.62410976     0.77780235    -0.22578948
O     -0.69613291     0.97558716     0.24730163
C     -1.54987218    -0.03857263    -0.02051473
C     -1.42704133    -1.24714400    -0.66227333
C     -2.72135390    -1.86016570    -0.60383675
C     -3.57699488    -1.01946868     0.06062729
C     -5.02231663    -1.14663159     0.40574478
N     -2.83953554     0.10137675     0.41484544
H      1.19311083     1.66413635     0.05856463
H      1.07709477    -0.11244538     0.22913794
H      0.63934046     0.66476492    -1.31742957
H     -0.53646513    -1.64874311    -1.11628899
H     -2.98808511    -2.82355921    -1.01222855
H     -5.19895225    -1.11733197     1.48917772
H     -5.63232389    -0.35136971    -0.04298281
H     -5.40537890    -2.10110398     0.03693467
H     -3.17724363     0.90564774     0.91452206
      16
Molecule       4852 -1621.04646631   COC1=CC=C(C)O1
C     -0.18942366     1.42495980     0.08090011
O     -0.04535149     0.00967811     0.00174575
C     -1.16644955    -0.72075586    -0.00800801
C     -1.33711784    -2.06782496    -0.05412208
C     -2.76183969    -2.26310476    -0.04452932
C     -3.34524698    -1.03974077     0.00655249
C     -4.74711173    -0.55321072     0.04186815
O     -2.35527855    -0.07151964     0.02937888
H      0.82494468     1.82507497     0.08124873
H     -0.74289189     1.81717627    -0.77868619
H     -0.70576880     1.72140803     1.00000683
H     -0.55830599    -2.81044451    -0.08963609
H     -3.28331804    -3.20781442    -0.07213606
H     -4.95877438     0.02569438     0.94920692
H     -4.98134134     0.08898349    -0.81597566
H     -5.42825900    -1.40724058     0.01998540
      16
Molecule       4853 -1568.00434591   COC1=CC=C(N)N1
C      0.60218016     0.76622159    -0.31332948
O     -0.69985883     0.97400653     0.20264572
C     -1.56013138    -0.04898524    -0.00814654
C     -1.45004562    -1.27702604    -0.61676567
C     -2.73997955    -1.89537820    -0.51312221
C     -3.57417573    -1.03459461     0.15397305
N     -4.92022248    -1.09700425     0.58525693
N     -2.83610952     0.09845178     0.45828731
H      1.17856454     1.66103319    -0.07392023
H      1.07505262    -0.11043441     0.14804518
H      0.57804288     0.62375892    -1.40150679
H     -0.57112915    -1.68611743    -1.08682727
H     -3.01574988    -2.86498550    -0.89981916
H     -5.57153594    -0.84329638    -0.15262106
H     -5.15898639    -2.03476609     0.88552086
H     -3.17262677     0.87345014     1.00322371
      15
Molecule       4854 -1499.06803818   COC1=CC=C(N)O1
C     -0.20335460     1.43069825    -0.05605598
O     -0.05590631     0.01474217    -0.01390276
C     -1.17675405    -0.71718426     0.01745031
C     -1.33314740    -2.06755111     0.06155107
C     -2.75359908    -2.27959199     0.07799258
C     -3.35670148    -1.06680765     0.04282814
N     -4.69303141    -0.67787684     0.03934027
O     -2.36589765    -0.07527177     0.00499098
H      0.81013293     1.83272442    -0.07606480
H     -0.74589476     1.74806097    -0.95288114
H     -0.73233822     1.80248721     0.82787455
H     -0.54531127    -2.80131481     0.07956471
H     -3.27186791    -3.22494925     0.11158774
H     -4.95174663    -0.16161982    -0.79580059
H     -4.94229963    -0.11417264     0.84621578
      15
Molecule       4855 -1502.18174016   COC1=CC=C(O)N1
C     -0.07799929     0.83239922    -0.59544045
O      0.11397330     0.97227223     0.79996073
C      0.79985482    -0.04292493     1.37512485
C      1.36514029    -1.20102388     0.91509082
C      1.95812791    -1.85683530     2.05698949
C      1.71858501    -1.06054613     3.14102366
O      2.02264865    -1.14341785     4.46454126
N      1.01352673     0.04614318     2.73332885
H     -0.64885477    -0.07661406    -0.82600810
H     -0.63755940     1.70971700    -0.92304956
H      0.88354984     0.78979867    -1.12362025
H      1.36956839    -1.55740606    -0.10130246
H      2.48881647    -2.79612745     2.05661794
H      2.51139589    -1.95934054     4.60641638
H      0.70388395     0.79692571     3.32515911
      16
Molecule       4856 -1578.91485305   COC1=CN=C(C)N1
C     -0.50558862     0.79275330    -0.43603866
O      0.61594316     0.98611826     0.41283381
C      0.77657115     0.02660085     1.34540745
C      0.11489764    -1.12054635     1.69360142
N      0.76154933    -1.71707239     2.76448611
C      1.78458970    -0.95317731     3.05568413
C      2.78041944    -1.18547709     4.14079106
N      1.83867191     0.13424981     2.21073658
H     -1.43752872     0.78310431     0.14283935
H     -0.51474754     1.63027975    -1.13441360
H     -0.41916095    -0.15031919    -0.98997409
H     -0.76916163    -1.55103393     1.25331181
H      3.79961904    -1.29144104     3.74981808
H      2.79171903    -0.36842196     4.87233381
H      2.51390598    -2.10731511     4.65949460
H      2.51322592     0.88091767     2.20393504
      15
Molecule       4857 -1509.59199948   COC1=CN=C(C)O1
C     -0.09254360     1.39505438    -0.10956287
O      0.50568114     0.11361318     0.11956353
C      0.80371231    -0.59511963    -0.96886158
C      0.64037580    -1.89780289    -1.29497657
N      1.24094421    -2.12473493    -2.53209506
C      1.71600511    -0.97878543    -2.89399272
C      2.43783737    -0.61907317    -4.14085892
O      1.49429700     0.01940482    -1.98160307
H      0.59095760     2.05618647    -0.65003408
H     -1.02546150     1.28984669    -0.67525355
H     -0.30333781     1.80909064     0.87689029
H      0.14835090    -2.67485078    -0.73507154
H      1.89328709     0.14099565    -4.71163765
H      3.43345472    -0.21769226    -3.92396858
H      2.54164617    -1.51500520    -4.75361309
      14
Molecule       4858 -1391.15272475   COC1=CN=C(N)O1
C     -0.17189683     1.35385065    -0.08016665
O      0.61140200     0.16632480     0.10248703
C      0.82606963    -0.54991595    -1.00083010
C      0.55019131    -1.81450712    -1.37565374
N      1.13552429    -2.06994878    -2.62162238
C      1.70418549    -0.94988269    -2.93201479
N      2.34178325    -0.61739968    -4.10564042
O      1.58257641     0.03817785    -2.01197035
H      0.33775625     2.05962719    -0.74366294
H     -1.15495138     1.10451742    -0.49570655
H     -0.28821138     1.79799819     0.90927055
H     -0.00936971    -2.56203952    -0.83856621
H      2.58359099    -1.43649096    -4.64515430
H      3.11893450     0.01842618    -3.99197729
      14
Molecule       4859 -1393.65586003   COC1=CN=C(O)N1
C      0.11261654     1.13604596    -0.42328633
O     -0.44502921     0.27944467     0.57742064
C      0.45514507    -0.45944878     1.26148423
C      1.02799845    -1.67625840     1.04804910
N      1.86951540    -2.00672608     2.10644167
C      1.78620879    -0.99894398     2.92729796
O      2.41497627    -0.86410687     4.10895594
N      0.96143126    -0.01361385     2.48791701
H      0.67388949     0.55640898    -1.16451799
H     -0.72818764     1.63741881    -0.90657274
H      0.77817160     1.88678468     0.02133621
H      0.88847853    -2.33701129     0.20760144
H      2.93056055    -1.67198212     4.22843624
H      0.69324854     0.82094199     2.98117629
      13
Molecule       4860 -1325.43114803   COC1=CN=C(O)O1
C     -0.04409156     1.36045763    -0.03034836
O      0.64430472     0.11145106     0.13493697
C      0.85225965    -0.58010957    -0.98192544
C      0.52031520    -1.81701021    -1.40304694
N      1.11646193    -2.05691502    -2.65052469
C      1.74699884    -0.95990058    -2.89492076
O      2.47263741    -0.63506574    -3.96432593
O      1.66396390    -0.00034800    -1.95789987
H      0.54201618     2.04897373    -0.64650804
H     -1.02562151     1.19822811    -0.48988104
H     -0.16569825     1.77447441     0.97110660
H     -0.08904925    -2.55209585    -0.90507754
H      2.44558824    -1.39882205    -4.55517186
      16
Molecule       4861 -1583.66133468   COC1=NC=C(C)N1
C      0.02299481     1.35515629    -0.00406227
O     -0.02888006    -0.07156788    -0.04365301
C     -1.26558310    -0.58450581    -0.00069583
N     -2.40240759     0.05118555     0.07275222
C     -3.35770097    -0.95738352     0.08704730
C     -2.78449573    -2.19425794     0.02284842
C     -3.34767737    -3.57266695     0.00786188
N     -1.41411322    -1.93744143    -0.03482952
H      1.08131649     1.61489037    -0.04718979
H     -0.51232662     1.78595772    -0.85526055
H     -0.42716648     1.73366169     0.91832406
H     -4.41040475    -0.72455028     0.14389153
H     -3.08757668    -4.11973042    -0.90737286
H     -3.00065808    -4.17439204     0.85761503
H     -4.43776425    -3.52247469     0.06311037
H     -0.66742335    -2.60885247    -0.09005466
      15
Molecule       4862 -1514.77020762   COC1=NC=C(C)O1
C      0.04151077     1.31782735    -0.03001574
O     -0.06631332    -0.10822926    -0.10002653
C     -1.30421400    -0.57047481    -0.01490946
N     -2.41708249     0.07360448     0.11998837
C     -3.36875812    -0.95108378     0.14812635
C     -2.76691051    -2.15404779     0.02819040
C     -3.21292630    -3.56634073    -0.01199205
O     -1.40229924    -1.91100762    -0.08024668
H      1.10608869     1.53616006    -0.11173534
H     -0.51160628     1.78475497    -0.84960255
H     -0.35564064     1.68603812     0.91990152
H     -4.42081286    -0.73775717     0.25424688
H     -2.93421551    -4.05367877    -0.95347005
H     -2.77646846    -4.15416458     0.80375335
H     -4.30064020    -3.60726143     0.08331177
      15
Molecule       4863 -1460.70963936   COC1=NC=C(N)N1
C      0.00497173     1.36066550     0.04675598
O     -0.03122752    -0.06425297     0.12792807
C     -1.25760439    -0.59548265     0.02490426
N     -2.39369202     0.02412289    -0.13730658
C     -3.34509349    -0.99067804    -0.16300429
C     -2.75747383    -2.21492093    -0.02428935
N     -3.20682404    -3.54971200    -0.04712693
N     -1.39504742    -1.94754662     0.10069973
H      1.05578178     1.63663767     0.14181791
H     -0.39628816     1.70494449    -0.91103638
H     -0.58341849     1.81019639     0.85218600
H     -4.39484993    -0.76941160    -0.28236938
H     -3.38363199    -3.91650976     0.88425914
H     -4.06718546    -3.62855525    -0.57538915
H     -0.65768059    -2.63023765     0.14315599
      14
Molecule       4864 -1392.75789398   COC1=NC=C(N)O1
C     -0.02412158     1.30524860    -0.05304026
O      0.11279902    -0.11836453     0.01843719
C      0.69524782    -0.56176185     1.12301570
N      1.15024299     0.11236159     2.13143693
C      1.64288502    -0.88267393     2.97732655
C      1.45839117    -2.10351537     2.43319787
N      1.75616057    -3.39304308     2.84621806
O      0.82383320    -1.89358900     1.19085553
H      0.95642802     1.78755086    -0.01469849
H     -0.51359254     1.50513036    -1.00605490
H     -0.63200279     1.67454899     0.77741887
H      2.09941638    -0.64974977     3.92593774
H      2.40105090    -3.86946186     2.22380811
H      0.93129175    -3.97410855     2.95669759
      14
Molecule       4865 -1394.40887139   COC1=NC=C(O)N1
C     -0.00259313     1.37920364     0.07779947
O     -0.00909463    -0.04774882     0.03405588
C     -1.23230017    -0.59297408    -0.02508166
N     -2.38639258     0.00245152    -0.04641047
C     -3.32642742    -1.03191188    -0.11094967
C     -2.68657403    -2.23347692    -0.12617773
O     -3.06248850    -3.53545549    -0.17947311
N     -1.33309848    -1.95766875    -0.07089545
H      1.04743123     1.67027340     0.12174687
H     -0.47897746     1.79626732    -0.81451664
H     -0.53815102     1.74214981     0.96017991
H     -4.38563104    -0.83180358    -0.14149454
H     -4.02335530    -3.57044345    -0.21342854
H     -0.58235331    -2.62669093    -0.06556580
      16
Molecule       4866 -1573.77806054   NC1=CC=C(CO)N1
N      0.25625007     1.21619908    -0.44554783
C     -0.01269054    -0.11311055    -0.06720878
C     -1.12579615    -0.71899412     0.47683309
C     -0.78767351    -2.08380014     0.71162213
C      0.51252603    -2.27755222     0.30637584
C      1.38352510    -3.48495323     0.30354547
O      1.92019508    -3.78639562    -0.98778579
N      0.97450674    -1.05837821    -0.15717808
H      0.37935201     1.31769850    -1.44909501
H     -0.50358882     1.82377451    -0.16549341
H     -2.07441542    -0.23984969     0.66579877
H     -1.43019776    -2.84471405     1.12960967
H      2.26806396    -3.35225276     0.93950528
H      0.81262882    -4.32867822     0.71768587
H      1.17205163    -3.84062589    -1.59267308
H      1.90373622    -0.88902417    -0.50319478
      15
Molecule       4867 -1504.17533775   NC1=CC=C(CO)O1
N      0.23550821     1.27871766    -0.03701017
C     -0.03195707    -0.08256354    -0.02798016
C     -1.17353268    -0.81713346     0.10480860
C     -0.74660717    -2.18783234     0.13173350
C      0.60425968    -2.19596784     0.01845840
C      1.64991994    -3.24637722    -0.05494594
O      2.22824273    -3.40234535    -1.35167025
O      1.05517826    -0.88686959    -0.07812200
H      1.05278547     1.51415398    -0.58562049
H     -0.56006646     1.83151415    -0.32434861
H     -2.17983881    -0.43720145     0.17529307
H     -1.37613769    -3.06021275     0.21906060
H      2.43583052    -3.04971634     0.69151185
H      1.19372585    -4.20873057     0.19192717
H      2.57623129    -2.54223927    -1.60841603
      15
Molecule       4868 -1461.96967837   NC1=CN=C(CO)N1
N      0.17760767     1.39666843     0.03234647
C      0.02776417     0.00133022    -0.00718777
C     -1.02214450    -0.85432195     0.22069662
N     -0.59768440    -2.16616505     0.16353796
C      0.68310673    -2.11375330    -0.11620522
C      1.61029550    -3.26560043    -0.33060980
O      2.88036038    -3.05537640     0.28457572
N      1.11454956    -0.81562501    -0.22692778
H      0.36634861     1.79687174    -0.88208589
H     -0.65772669     1.83575031     0.39881546
H     -2.05001428    -0.59858580     0.43034072
H      1.11025861    -4.17686253     0.02005831
H      1.83520350    -3.40057551    -1.39550297
H      2.73133446    -2.99694449     1.23468838
H      2.07337881    -0.52227334    -0.31902862
      14
Molecule       4869 -1392.57466121   NC1=CN=C(CO)O1
N      0.14176311     1.32449385     0.04519831
C     -0.03868318    -0.04568180     0.01760216
C     -1.11099245    -0.88381265     0.06696745
N     -0.64499726    -2.19297214     0.11773389
C      0.64327682    -2.09954659     0.09326721
C      1.65467692    -3.19113815     0.03539428
O      2.13563985    -3.43438732    -1.28341225
O      1.09004970    -0.79917209     0.03340932
H      0.94878026     1.63130215    -0.48302262
H     -0.68575615     1.83676360    -0.22606409
H     -2.16138911    -0.64396450     0.07560451
H      2.53543414    -2.92325564     0.62556843
H      1.19808545    -4.08592371     0.47695132
H      1.37472004    -3.68493261    -1.81878522
      14
Molecule       4870 -1396.50098796   NC1=NC=C(CO)O1
N      0.19118578     1.26175582    -0.03309699
C     -0.01284857    -0.09363780     0.00392773
N     -1.12812463    -0.72653288     0.20252335
C     -0.74111247    -2.06481701     0.21659870
C      0.59092456    -2.17595768     0.02558278
C      1.57619555    -3.27945918    -0.08188557
O      2.10156009    -3.46126322    -1.39468327
O      1.08193705    -0.87667900    -0.11350139
H      0.97129149     1.56177667    -0.59868623
H     -0.65699049     1.78149831    -0.20307700
H     -1.45936021    -2.85648714     0.36309708
H      2.39169381    -3.12937932     0.64297089
H      1.07346985    -4.21484637     0.17854426
H      2.53103842    -2.63739353    -1.64685951
      15
Molecule       4873 -1508.83459555   OCC1=CC=C(O)N1
O      0.53645472     0.30691487    -0.85374137
C     -0.13670866     0.29365859     0.40849627
C     -1.51203889    -0.26754996     0.32596512
C     -2.73356247     0.21748636     0.72450480
C     -3.73116220    -0.75686474     0.40962648
C     -3.06797899    -1.80533773    -0.18481065
O     -3.47581888    -2.98862551    -0.70849714
N     -1.73644898    -1.52205245    -0.22655520
H     -0.03391228     0.78230563    -1.46812179
H      0.51330234    -0.31055667     1.05407304
H     -0.19367375     1.29693279     0.85494628
H     -2.89920346     1.16779639     1.20998064
H     -4.79218930    -0.69417621     0.59530322
H     -4.43302605    -3.03933517    -0.62942202
H     -1.04190885    -2.08521289    -0.68747615
      14
Molecule       4874 -1397.74973180   OCC1=CN=C(O)N1
O      0.01489284     1.37077762     0.35640459
C      0.00908736    -0.00002284    -0.00224555
C     -1.40939608    -0.46165097    -0.02388186
C     -2.59406592     0.20611888    -0.12421029
N     -3.66791361    -0.67621197    -0.11729168
C     -3.11936549    -1.85355206    -0.01654214
O     -3.74691435    -3.04245652     0.02881184
N     -1.76295990    -1.80951888     0.04562800
H      0.87456020     1.73384922     0.12551708
H      0.48243475    -0.14826225    -0.98855420
H      0.58959099    -0.60733446     0.71615724
H     -2.73996564     1.27161028    -0.19032827
H     -4.69079071    -2.84690754    -0.02609820
H     -1.15149832    -2.60175257     0.14558182
      14
Molecule       4875 -1395.96446736   OCC1=NC=C(O)N1
O      0.08716039     1.35013164    -0.31909691
C     -0.01864795     0.05908944     0.27774613
C     -1.38442959    -0.52553863     0.12302607
N     -1.68943752    -1.75768223    -0.20131146
C     -3.07062129    -1.82740018    -0.19473065
C     -3.58868050    -0.60087751     0.13143840
O     -4.83454020    -0.08916802     0.26712875
N     -2.51800346     0.22571034     0.33979023
H     -0.06385181     1.24174860    -1.26449448
H      0.70509503    -0.66048939    -0.12474744
H      0.22689799     0.21994560     1.33445027
H     -3.60015038    -2.73808382    -0.42858002
H     -5.47184811    -0.78312294     0.07176645
H     -2.55437357     1.21091214     0.54393628
      16
Molecule       4877 -1600.95298560   CCC1=CNC(=O)N1
C      0.02846416     1.55210537     0.20173357
C     -0.01692359     0.04267505    -0.09682159
C     -1.39522567    -0.52715924    -0.11654180
C     -2.11179331    -1.07460041    -1.12196321
N     -3.35787700    -1.43832664    -0.61058050
C     -3.45627167    -1.13130201     0.73981156
O     -4.39004087    -1.31533653     1.49562496
N     -2.21772338    -0.56018720     1.01457343
H      1.06067188     1.91472322     0.20571983
H     -0.53204611     2.11384484    -0.55112292
H     -0.40815042     1.78144531     1.17920602
H      0.44281114    -0.15435270    -1.07084030
H      0.59564500    -0.48971576     0.64423399
H     -1.84255079    -1.23565418    -2.15164560
H     -4.10855201    -1.88175156    -1.10817356
H     -1.98085960    -0.23952648     1.93661108
      15
Molecule       4878 -1532.92029150   CCC1=CNC(=O)O1
C     -0.14920859     1.57034091    -0.03213408
C      0.07494703     0.04887989     0.01109918
C      0.85296389    -0.46441082    -1.14521041
C      2.03325436    -1.08806865    -1.26436153
N      2.23391100    -1.31286910    -2.62876073
C      1.17116086    -0.82374311    -3.35200063
O      0.97287702    -0.82533520    -4.53588899
O      0.30792782    -0.29158480    -2.40850111
H      0.80403595     2.10672238    -0.00648247
H     -0.67392747     1.85721522    -0.94706402
H     -0.74929890     1.89391108     0.82305474
H      0.60776990    -0.23272646     0.92560266
H     -0.89801149    -0.45869752     0.04455754
H      2.74248096    -1.39152273    -0.51399119
H      3.01719177    -1.76372067    -3.06599692
      15
Molecule       4881 -1531.36469553   CCC1=COC(=O)N1
C      0.01582243     1.55530338     0.19201015
C     -0.01337775     0.04378685    -0.09599683
C     -1.38542535    -0.53910803    -0.09986271
C     -2.10692734    -1.11004412    -1.07454428
O     -3.34594725    -1.49373658    -0.60086685
C     -3.42446414    -1.15416418     0.73658999
O     -4.37512960    -1.35548810     1.44086815
N     -2.21268141    -0.56659711     1.03037286
H      1.04401814     1.92769976     0.18160768
H     -0.55823173     2.10551101    -0.55885571
H     -0.41130888     1.78703564     1.17304062
H      0.43945784    -0.15678430    -1.07213852
H      0.60620148    -0.48018224     0.64438632
H     -1.89602351    -1.31413688    -2.10949505
H     -1.99553724    -0.22668265     1.95038276
      14
Molecule       4882 -1462.43591791   CCC1=COC(=O)O1
C      0.26060053     1.29777879    -0.52062954
C     -0.17251781     0.21516541     0.47231719
C     -1.51804834    -0.33738357     0.17510833
C     -2.43977084    -0.10920588    -0.75884999
O     -3.52792165    -0.93711454    -0.54068841
C     -3.24886512    -1.68974460     0.56486801
O     -3.95540629    -2.51251912     1.04982288
O     -2.00756883    -1.32759647     1.01686262
H      1.25344642     1.67342387    -0.26269336
H      0.30397482     0.90468460    -1.54092105
H     -0.43264400     2.14437135    -0.51063867
H      0.55210643    -0.60933576     0.47773105
H     -0.17508932     0.61442082     1.49479205
H     -2.49209929     0.55812757    -1.59955880
      14
Molecule       4884 -1406.07364491   CNC1=CNC(=O)O1
C     -0.12681523     1.42248546     0.16874109
N     -0.09405112     0.07405891    -0.40436586
C     -1.16765754    -0.75602220    -0.15870162
C     -1.28929993    -2.04571067     0.20035967
N     -2.66825859    -2.33221304     0.12887109
C     -3.37358899    -1.21538902    -0.21925709
O     -4.55402867    -1.03802915    -0.34978842
O     -2.41144013    -0.22351473    -0.41373004
H      0.73290224     1.98175185    -0.20657830
H     -1.03565070     1.92688355    -0.16293580
H     -0.10608378     1.43028251     1.26864246
H      0.78214771    -0.40293105    -0.24162303
H     -0.55331484    -2.77893026     0.47562811
H     -3.11863242    -3.20239847     0.34608662
      14
Molecule       4886 -1403.84598629   CNC1=COC(=O)N1
C      0.08134746     1.35997547     0.32566250
N     -0.10790907     0.14322703    -0.47454505
C     -1.19329427    -0.66207555    -0.14776178
C     -1.29881447    -1.93414755     0.26931694
O     -2.63966474    -2.29500454     0.33959341
C     -3.40395216    -1.21181473    -0.02660828
O     -4.60279903    -1.20326897    -0.08398763
N     -2.50453250    -0.19598871    -0.29441161
H      0.93668182     1.91124163    -0.07145046
H     -0.79918222     2.00147840     0.23534375
H      0.24748111     1.15880655     1.39389050
H      0.73968288    -0.40779150    -0.51434733
H     -0.57433675    -2.68329398     0.53218464
H     -2.78174072     0.64954109    -0.76189373
      13
Molecule       4887 -1336.14210715   CNC1=COC(=O)O1
C     -0.11866139     1.43610235     0.13968991
N     -0.09293758     0.06487339    -0.37852922
C     -1.16360906    -0.75223562    -0.11306282
C     -1.31195029    -2.02418927     0.27093166
O     -2.67303375    -2.34026501     0.22144800
C     -3.33947008    -1.22157339    -0.15055558
O     -4.51572565    -1.09901335    -0.27005030
O     -2.41362086    -0.22468946    -0.37146902
H      0.73809124     1.97634857    -0.26776421
H     -1.02961216     1.92892635    -0.20316897
H     -0.08502622     1.48614152     1.23733347
H      0.78615187    -0.40828676    -0.22156541
H     -0.63230908    -2.80233113     0.56260419
      14
Molecule       4889 -1404.16476110   COC1=CNC(=O)N1
C      0.11670118     1.28912736     0.19981395
O     -0.23933941     0.25039648    -0.71931511
C     -1.29462934    -0.50058806    -0.34783536
C     -1.34502075    -1.75415741     0.14276300
N     -2.70068764    -2.06601454     0.31211553
C     -3.52044636    -1.02460677    -0.09471916
O     -4.73371482    -0.98055893    -0.12484554
N     -2.60919649    -0.03414984    -0.46497349
H      0.97999707     1.79889529    -0.23067631
H     -0.70234595     2.00652432     0.32994158
H      0.38135380     0.86681404     1.17604234
H     -0.55050215    -2.43245994     0.39640327
H     -3.07799840    -2.95372809     0.59125023
H     -2.89618430     0.80192689    -0.94348650
      13
Molecule       4890 -1337.70146818   COC1=CNC(=O)O1
C     -0.06101860     1.38115739    -0.09056555
O      0.49755011     0.07971926     0.14839478
C      0.82261735    -0.61560735    -0.93787128
C      0.59404131    -1.89106506    -1.27228183
N      1.28477704    -2.09250942    -2.48130534
C      1.89924011    -0.93813779    -2.88719104
O      2.55464173    -0.70090218    -3.86367008
O      1.60873186    -0.00298238    -1.89312737
H      0.64697900     2.01582104    -0.62950938
H     -0.99272455     1.29912362    -0.66176539
H     -0.26505742     1.80287754     0.89365681
H      0.03693813    -2.66056565    -0.77075399
H      1.32521225    -2.93802670    -3.02120617
      13
Molecule       4893 -1334.06944338   COC1=COC(=O)N1
C      0.11730174     1.32510404     0.15706533
O     -0.21842855     0.20962118    -0.67989886
C     -1.27836948    -0.50745689    -0.27552678
C     -1.35879520    -1.73519240     0.25076153
O     -2.69124618    -2.06951643     0.43459967
C     -3.47857365    -1.01997676     0.00681986
O     -4.67777804    -1.01847679     0.01309207
N     -2.59537272    -0.03796442    -0.39967839
H      0.99521331     1.78991400    -0.29278724
H     -0.70056520     2.05384410     0.19853189
H      0.35111303     0.98644067     1.17232073
H     -0.61744065    -2.46059696     0.53064386
H     -2.89381019     0.77550533    -0.90941020
      12
Molecule       4894 -1266.93534284   COC1=COC(=O)O1
C     -0.04407823     1.39187799    -0.06956915
O      0.48710580     0.07010983     0.13914847
C      0.78968533    -0.61063398    -0.95502587
C      0.53984285    -1.86291332    -1.32998541
O      1.20138082    -2.09492541    -2.53379614
C      1.83081795    -0.94376877    -2.89024476
O      2.47569226    -0.76509328    -3.87124955
O      1.59069798    -0.00549115    -1.91154878
H      0.67663009     2.01911838    -0.59972269
H     -0.98096644     1.34033557    -0.63444861
H     -0.23016212     1.79496259     0.92537902
H     -0.01606540    -2.67094780    -0.89402162
      14
Molecule       4896 -1409.35802947   OCC1=CNC(=O)N1
O      0.01754768     1.42119910     0.06604322
C      0.01453930     0.00809789     0.00189504
C     -1.40513546    -0.44556911     0.01222835
C     -2.54802800     0.26885226     0.01178124
N     -3.60695979    -0.63988043     0.02062491
C     -3.15073625    -1.95028596     0.02872004
O     -3.79273728    -2.98196229     0.03979615
N     -1.76633911    -1.79389995     0.02106554
H      0.92651166     1.72293277    -0.01284770
H      0.51849852    -0.35525761    -0.91120718
H      0.55503681    -0.43691500     0.85651879
H     -2.68937102     1.33414034     0.00711626
H     -4.58670346    -0.42120087     0.03035296
H     -1.14922525    -2.58651754     0.03034195
      13
Molecule       4897 -1341.93966714   OCC1=CNC(=O)O1
O      0.46858607     0.74324903    -0.77697726
C     -0.04767125     0.09073579     0.36689884
C     -1.41498268    -0.45210499     0.11313060
C     -2.11059314    -0.64807563    -1.01506515
N     -3.34211291    -1.18169998    -0.62795971
C     -3.39969984    -1.31065076     0.74043878
O     -4.27809554    -1.72113944     1.44620470
O     -2.17381459    -0.84401007     1.19806131
H     -0.08601362     1.51260106    -0.94637517
H      0.65576477    -0.71843111     0.59716626
H     -0.07621987     0.74387258     1.25294503
H     -1.83911417    -0.47470463    -2.04097917
H     -4.11122302    -1.43504418    -1.22176832
      13
Molecule       4900 -1339.38695862   OCC1=COC(=O)N1
O      0.00278899     1.42257350     0.00714060
C      0.01846667     0.01053730     0.00175905
C     -1.39682685    -0.45461201     0.01258148
C     -2.54541732     0.23176278     0.02400799
O     -3.61792519    -0.63979972     0.03086702
C     -3.13367062    -1.93247770     0.02301103
O     -3.81199149    -2.92248925     0.02712954
N     -1.75911136    -1.80431347     0.01207648
H      0.91152590     1.73549482    -0.00009183
H      0.53216869    -0.38985575    -0.88993791
H      0.54791277    -0.39648596     0.88116634
H     -2.75927042     1.28409321     0.02861589
H     -1.15108594    -2.60390939     0.00642252
      12
Molecule       4901 -1271.05557001   OCC1=COC(=O)O1
O      0.48540468     0.71934495    -0.77928010
C     -0.03811830     0.07855223     0.36500417
C     -1.42095806    -0.42477584     0.11608445
C     -2.15899582    -0.54445234    -0.98476606
O     -3.39395173    -1.06830570    -0.64205687
C     -3.39095029    -1.27195749     0.70894177
O     -4.28285883    -1.71290695     1.35624202
O     -2.16853365    -0.87141589     1.19159013
H     -0.00147469     1.54060785    -0.90738365
H      0.63550867    -0.75705342     0.58855011
H     -0.04275928     0.72648043     1.25487526
H     -1.97629610    -0.33379427    -2.02221393
      17
Molecule       4902 -1693.81434687   CC1=CC(CO)=CN1
C     -0.19227666     1.51429648     0.14678346
C     -0.03323086     0.04350390    -0.05673719
C     -0.20107172    -0.74015493    -1.17697413
C      0.08617172    -2.09326913    -0.82473375
C      0.02778536    -3.30090949    -1.71372514
O      0.91728643    -4.33355782    -1.30447729
C      0.42750698    -2.09200732     0.50955447
N      0.35119046    -0.79652846     0.96190810
H      0.74079197     1.99299398     0.47038133
H     -0.49654863     1.98730232    -0.78956647
H     -0.95627536     1.74906876     0.89877325
H     -0.49882553    -0.38052606    -2.15140421
H     -0.96754355    -3.76236378    -1.69581033
H      0.21345425    -3.00069140    -2.75803565
H      1.78410199    -3.92553409    -1.20320248
H      0.70831329    -2.90269120     1.16156689
H      0.56585401    -0.50042366     1.89827362
      16
Molecule       4903 -1623.06265424   CC1=CC(CO)=CO1
C      0.17351949     1.49034642     0.18133382
C     -0.09178663     0.03375756     0.04760209
C     -1.22162958    -0.72210701     0.10540392
C     -0.82246162    -2.08782158    -0.10465459
C     -1.69055625    -3.31121909    -0.13377075
O     -1.06520867    -4.41656026    -0.76714032
C      0.52567072    -2.04865166    -0.27614092
O      0.98518290    -0.76797078    -0.18960776
H      0.63063502     1.90088399    -0.72618741
H     -0.76218163     2.02297782     0.36440473
H      0.85556954     1.69952125     1.01330541
H     -2.22304124    -0.35599247     0.27516887
H     -1.91683473    -3.65118271     0.88418212
H     -2.65816537    -3.06950736    -0.60310325
H     -0.83107620    -4.13600913    -1.65848528
H      1.26721965    -2.80866370    -0.45352954
      16
Molecule       4904 -1583.14928695   CC1=NC(CO)=CN1
C     -0.03402641     1.46725433     0.00260547
C      0.00156029    -0.02456839    -0.02336966
N     -0.03448949    -0.77938349    -1.10139629
C      0.02086851    -2.08219032    -0.65451433
C      0.00156369    -3.23127257    -1.60837294
O      0.06037178    -4.43599447    -0.85859035
C      0.09125117    -2.11805527     0.71022870
N      0.07748303    -0.79343791     1.10331741
H      0.86603890     1.89102209     0.46335429
H     -0.09811606     1.83068369    -1.02365083
H     -0.89939776     1.84722054     0.55821834
H     -0.91184743    -3.18233664    -2.22338747
H      0.85318920    -3.14639454    -2.30306478
H      0.05160572    -5.17081131    -1.47749036
H      0.14689261    -2.93254140     1.41052649
H      0.11646586    -0.45884513     2.05112464
      15
Molecule       4905 -1513.31877822   CC1=NC(CO)=CO1
C      0.01896027     1.44761165    -0.01613973
C     -0.05524672    -0.03615905     0.01560227
N     -1.09508204    -0.79464184    -0.14267769
C     -0.60849583    -2.09270690    -0.01889213
C     -1.50280244    -3.27965661    -0.13894002
O     -0.71407438    -4.44512022     0.03346967
C      0.72248481    -2.04287951     0.21141347
O      1.09385175    -0.72218208     0.23636121
H      0.69542337     1.79181700    -0.80533883
H     -0.97785933     1.84795166    -0.20163012
H      0.39287691     1.84417360     0.93351600
H     -2.30139388    -3.21042878     0.61740810
H     -1.99825776    -3.26277767    -1.12323783
H     -1.29025233    -5.21016048    -0.04385906
H      1.49417221    -2.77392930     0.36780339
      19
Molecule       4906 -1882.43177057   CCC1=CNC(C)=C1
C     -0.22728317     1.53438602     0.03896555
C      0.13914451     0.04411806    -0.06652789
C      0.79167719    -0.50040664     1.17189135
C      2.10762667    -0.87745188     1.30718303
N      2.30379946    -1.29790037     2.60252404
C      1.13053633    -1.20187058     3.31311410
C      1.04067487    -1.59759584     4.75020616
C      0.18001642    -0.70894833     2.44748312
H      0.66555424     2.14263595     0.21531177
H     -0.70836989     1.88963803    -0.87862723
H     -0.91585206     1.71182185     0.87128370
H     -0.77003100    -0.52907992    -0.29139347
H      0.80899336    -0.10329373    -0.92210137
H      2.91428565    -0.88258613     0.59080694
H      3.17349526    -1.63793821     2.97382883
H      1.71225842    -1.00775844     5.38722620
H      0.02258128    -1.44209685     5.11434693
H      1.28922451    -2.65508739     4.90741220
H     -0.85332026    -0.52009605     2.70134945
      18
Molecule       4907 -1773.38505757   CCC1=CNC(C)=N1
C      0.08208560     1.53311026     0.11571739
C     -0.06669537     0.01170036    -0.04304414
C      0.69476134    -0.52813496    -1.21388811
C      1.74303548    -1.40926159    -1.22582941
N      2.08243913    -1.56370474    -2.55612843
C      1.23791184    -0.77974718    -3.29029350
C      1.29557229    -0.68509362    -4.77876622
N      0.39251021    -0.14509820    -2.50763260
H      1.12559232     1.80700177     0.30268371
H     -0.23896436     2.04162849    -0.79728509
H     -0.52287142     1.90316203     0.94972720
H      0.26818356    -0.49599210     0.86883659
H     -1.13008636    -0.23087937    -0.16399118
H      2.26530508    -1.92900574    -0.43949429
H      2.81603076    -2.15026203    -2.91621990
H      1.12447351    -1.65590565    -5.25860742
H      0.51948908     0.00454886    -5.11263927
H      2.26457098    -0.31013857    -5.12859599
      18
Molecule       4908 -1760.27638477   CCC1=CNC(N)=C1
C     -0.00232450     1.59569340    -0.10142454
C     -0.02136501     0.07015458     0.09466937
C     -1.40194448    -0.51958763     0.05494074
C     -2.08193955    -1.07927384     1.11061227
N     -3.31791603    -1.48857561     0.65755110
C     -3.43875032    -1.20359382    -0.67844803
N     -4.65238845    -1.49715474    -1.33813252
C     -2.26664400    -0.60515266    -1.08360102
H      1.02090301     1.98543654    -0.07502469
H     -0.44425868     1.87399773    -1.06353656
H     -0.58000435     2.09535763     0.68261758
H      0.60713285    -0.39373943    -0.67735445
H      0.44739307    -0.17694828     1.05468295
H     -1.78685087    -1.22710685     2.13729892
H     -4.06863087    -1.84860179     1.22035046
H     -4.73241028    -0.95109569    -2.18729350
H     -4.71932220    -2.47696743    -1.60080268
H     -2.04056389    -0.28447626    -2.09023806
      17
Molecule       4909 -1695.14341192   CCC1=CNC(O)=C1
C      0.03882805     1.55156878    -0.15506135
C     -0.02172449     0.03810101     0.11283698
C     -1.41405200    -0.52208015     0.07443617
C     -2.12225195    -1.01786168     1.13923615
N     -3.36926435    -1.41332693     0.68063555
C     -3.44650907    -1.17281614    -0.65816616
O     -4.60284612    -1.50483418    -1.28981939
C     -2.26266694    -0.62047565    -1.08149053
H      1.07067164     1.91729547    -0.12377801
H     -0.37470989     1.79464567    -1.13910008
H     -0.54279994     2.10159536     0.59140669
H      0.60874283    -0.47766424    -0.62389366
H      0.42217515    -0.17382833     1.09273388
H     -1.85383310    -1.12631838     2.17737293
H     -4.10714726    -1.82517910     1.22381422
H     -4.51194994    -1.27613103    -2.21940389
H     -2.02208153    -0.32396574    -2.09150453
      16
Molecule       4910 -1590.43278936   CCC1=CNC(O)=N1
C      0.37943085     0.99441785     0.72580811
C     -0.34119157     0.40624500    -0.48956952
C      0.57447630    -0.19513288    -1.50969418
C      1.93748334    -0.28708900    -1.50194515
N      2.27649779    -0.93565252    -2.68960475
C      1.10949157    -1.18888110    -3.32723451
O      1.11974606    -1.81553966    -4.51706290
N      0.06314581    -0.76996827    -2.67098629
H      0.95901087     0.22862888     1.25216490
H      1.06926692     1.79198575     0.43021018
H     -0.33644476     1.41811184     1.43572691
H     -1.05779464    -0.35891960    -0.16337348
H     -0.94850394     1.18214135    -0.97388767
H      2.68895030     0.02936111    -0.79979058
H      3.19587515    -1.17370556    -3.01855286
H      0.19557225    -1.89166889    -4.78551118
      18
Molecule       4911 -1812.41614655   CCC1=COC(C)=C1
C     -0.11206195     1.59468740     0.05569951
C      0.10298867     0.07562761    -0.05039934
C      0.73193494    -0.52191841     1.17350668
C      1.96753464    -1.07695383     1.27905001
O      2.20710356    -1.50440693     2.55170368
C      1.09483594    -1.21674838     3.28701576
C      1.12440570    -1.59930561     4.72327818
C      0.16612817    -0.61666347     2.49525621
H      0.84023441     2.11323129     0.20355558
H     -0.57955764     1.98845938    -0.85241471
H     -0.75926944     1.84395660     0.90259214
H     -0.86305565    -0.40936471    -0.24206514
H      0.73149100    -0.14345129    -0.92121387
H      2.76383756    -1.24149621     0.57125377
H      1.94059709    -1.09852852     5.25661321
H      0.18264400    -1.32030328     5.20100942
H      1.26642704    -2.67874134     4.84986310
H     -0.81172520    -0.28217162     2.80811085
      17
Molecule       4912 -1703.62231987   CCC1=COC(C)=N1
C     -0.92748571     0.81788785    -0.10744807
C      0.53756626     0.37493300    -0.09312114
C      1.00707721    -0.13022172     1.23330938
C      0.34699219    -0.25518745     2.40953244
O      1.21428683    -0.77062266     3.33901293
C      2.37933723    -0.93452282     2.66284990
C      3.53929680    -1.48762249     3.40939834
N      2.31786571    -0.57482163     1.42012162
H     -1.10370826     1.63011089     0.60560520
H     -1.21461921     1.17649863    -1.09959315
H     -1.59503793    -0.00952312     0.15517196
H      0.70089534    -0.40963833    -0.84305084
H      1.18519102     1.20659883    -0.39897441
H     -0.65205855    -0.04913046     2.75072369
H      3.31410934    -2.48254506     3.80737495
H      4.39268556    -1.55833643     2.73485016
H      3.80481479    -0.84697859     4.25676046
      17
Molecule       4913 -1691.51954474   CCC1=COC(N)=C1
C      0.04273470     1.54241054    -0.17190076
C     -0.02522990     0.04094045     0.15369051
C     -1.41378431    -0.52041048     0.07614093
C     -2.15745273    -1.00593834     1.09993653
O     -3.39154720    -1.42146287     0.64666552
C     -3.41284910    -1.19234439    -0.68587861
N     -4.61527588    -1.48286502    -1.31714042
C     -2.23757559    -0.64373031    -1.10379434
H      1.07216731     1.90997115    -0.11205698
H     -0.32945891     1.74522172    -1.18103376
H     -0.56901477     2.11982545     0.52800586
H      0.63101042    -0.50426407    -0.53752967
H      0.37727170    -0.13315295     1.15814012
H     -1.98355009    -1.13444897     2.15460589
H     -5.09450941    -2.26780235    -0.89389211
H     -4.50748537    -1.62586650    -2.31168524
H     -1.98025935    -0.36519410    -2.11364089
      16
Molecule       4914 -1585.93982156   CCC1=COC(N)=N1
C     -0.91706771     0.83367462    -0.07903544
C      0.55375606     0.41085762    -0.06386785
C      1.01996504    -0.12505847     1.25079833
C      0.34896341    -0.28392086     2.41284061
O      1.22630978    -0.82130194     3.34498655
C      2.38109765    -0.94986859     2.66017385
N      3.46710782    -1.40578728     3.36564163
N      2.33841282    -0.56633131     1.42263165
H     -1.11029006     1.62196022     0.65601978
H     -1.20094610     1.21709890    -1.06288081
H     -1.57459190    -0.01038955     0.15402334
H      0.73570599    -0.34965772    -0.83423830
H      1.19271046     1.25967314    -0.33990000
H     -0.65253131    -0.10258716     2.75787399
H      3.24417473    -2.03768569     4.12069019
H      4.20891187    -1.73853584     2.76785588
      15
Molecule       4915 -1518.08534015   CCC1=COC(O)=N1
C     -0.87784582     0.91792667    -0.04097606
C      0.55807617     0.38904372    -0.06401236
C      1.01718458    -0.18125745     1.23823677
C      0.36364948    -0.29814820     2.41601735
O      1.22719726    -0.89854294     3.32425004
C      2.34984057    -1.09660955     2.60257434
O      3.37840942    -1.67099532     3.22430396
N      2.31100836    -0.70668460     1.37682466
H     -0.99448290     1.71824405     0.69723219
H     -1.15696239     1.32138551    -1.01795493
H     -1.58948655     0.12407581     0.20888654
H      0.66490253    -0.38287420    -0.83684165
H      1.25135154     1.18837899    -0.35550492
H     -0.61348775    -0.04668372     2.78571774
H      3.11982911    -1.85324794     4.13573667
      18
Molecule       4916 -1755.97857241   CNC1=CNC(C)=C1
C      0.05187581     1.43925876    -0.02730789
N     -0.12739737     0.00132723     0.03159418
C      0.56429415    -0.68624194     1.03819179
C      1.17613013    -0.15272722     2.15370530
N      1.67074372    -1.21190965     2.89734330
C      1.39954154    -2.39983164     2.27372217
C      1.82262275    -3.71254450     2.84645984
C      0.71018267    -2.10542454     1.11728725
H      1.10833908     1.75415899    -0.08386212
H     -0.47859751     1.83645700    -0.89649011
H     -0.38302671     1.90090207     0.86690687
H     -0.00978674    -0.43712737    -0.87133764
H      1.29584331     0.86455874     2.48412594
H      2.16529155    -1.11887267     3.76626519
H      1.38176644    -3.89533470     3.83475747
H      1.50417089    -4.52517539     2.18959349
H      2.91208567    -3.78587390     2.95799451
H      0.33911899    -2.82730009     0.40451193
      17
Molecule       4917 -1649.18336339   CNC1=CNC(C)=N1
C      0.08225571     1.36869033     0.14176581
N     -0.19198901    -0.02654682    -0.13387672
C      0.54124545    -0.64581672    -1.13655328
C      1.23689036    -0.08753827    -2.18318776
N      1.72091640    -1.17908303    -2.89854345
C      1.31921374    -2.30906818    -2.26062115
C      1.65755424    -3.68483470    -2.73020923
N      0.60375756    -2.01914090    -1.19048518
H      1.14504568     1.57853113     0.35021857
H     -0.21492571     1.98281555    -0.71665767
H     -0.51341404     1.69261858     0.99843030
H     -0.25681746    -0.61351045     0.68556690
H      1.42381288     0.92627365    -2.48911961
H      2.27978868    -1.13313992    -3.73295635
H      2.74052632    -3.85214920    -2.76526208
H      1.22077368    -4.40615340    -2.03860846
H      1.26031350    -3.88467934    -3.73230598
      17
Molecule       4918 -1633.88844759   CNC1=CNC(N)=C1
C     -0.00952091     1.41652852     0.06718068
N      0.01942801    -0.01170039    -0.18401892
C     -1.18995212    -0.70579681    -0.04619260
C     -2.45993343    -0.17630033     0.01170902
N     -3.35142442    -1.24515429     0.04431644
C     -2.66054338    -2.42318448     0.04184677
N     -3.36355735    -3.63997801     0.16260289
C     -1.31641391    -2.13302910    -0.02901991
H      1.00494862     1.81796461     0.00133826
H     -0.61396501     1.91219947    -0.70140939
H     -0.43408792     1.68644911     1.04950861
H      0.77351212    -0.47249449     0.30643984
H     -2.81168160     0.84028462    -0.00561336
H     -4.32716056    -1.17788518     0.27330782
H     -3.86579398    -3.87811609    -0.68820048
H     -2.72337118    -4.39847309     0.36242722
H     -0.51299861    -2.85017571    -0.10852906
      16
Molecule       4919 -1568.79438034   CNC1=CNC(O)=C1
C     -0.00452944     1.40949594     0.10337278
N      0.02555795    -0.01425617    -0.17238381
C     -1.18827756    -0.70545677    -0.07064609
C     -2.45352529    -0.17083641     0.01168956
N     -3.35174349    -1.24012709     0.02197625
C     -2.66109465    -2.40619344    -0.03606478
O     -3.37222370    -3.56354136    -0.02440117
C     -1.31480989    -2.13561013    -0.09756649
H      1.01115781     1.81029260     0.05609926
H     -0.60015717     1.91802089    -0.66347879
H     -0.43969314     1.66245805     1.08549423
H      0.77021768    -0.48521058     0.32292084
H     -2.80244363     0.84528177     0.05273995
H     -4.35205900    -1.17707255     0.07549105
H     -2.75377879    -4.29591712    -0.09970205
H     -0.51407814    -2.85570799    -0.16983681
      15
Molecule       4920 -1466.49590417   CNC1=CNC(O)=N1
C      0.08557853     1.35360147    -0.12331486
N     -0.17754045    -0.04585308     0.14258518
C      0.55597204    -0.65891951     1.14685872
C      1.26605923    -0.09737104     2.17667000
N      1.74292625    -1.19559268     2.91441240
C      1.30912168    -2.30062863     2.27835776
O      1.62415912    -3.51981785     2.75009917
N      0.59346572    -2.04266488     1.21380995
H      1.14683409     1.57175473    -0.32968540
H     -0.51299049     1.67892677    -0.97724544
H     -0.21575671     1.95716423     0.74095490
H     -0.23457261    -0.62797270    -0.68082896
H      1.47041967     0.91605140     2.46931770
H      2.30662518    -1.17381870     3.74545923
H      1.20408198    -4.15302905     2.15504710
      17
Molecule       4921 -1686.50762661   CNC1=COC(C)=C1
C     -0.03690991     1.44591928    -0.05578325
N      0.05152626     0.00001558     0.03391112
C     -1.14661530    -0.71124710     0.03476582
C     -2.41533416    -0.24113890     0.21668444
O     -3.30819126    -1.28659004     0.21671001
C     -2.59909854    -2.42562396     0.01781290
C     -3.36849850    -3.69724285    -0.02882391
C     -1.27436563    -2.13886034    -0.09802095
H      0.96917056     1.86912871    -0.10324151
H     -0.61209676     1.79877464    -0.92800897
H     -0.52288371     1.83834868     0.84469562
H      0.73437545    -0.39387680    -0.59774276
H     -2.83600320     0.73672659     0.36856362
H     -4.10377868    -3.69250997    -0.84171625
H     -2.69009516    -4.53867014    -0.18607957
H     -3.91657968    -3.86826238     0.90472982
H     -0.47525947    -2.84853072    -0.25035959
      16
Molecule       4922 -1580.02052474   CNC1=COC(C)=N1
C      0.10336491     1.40355240    -0.09449674
N     -0.01878803    -0.03676042     0.01036014
C      0.60334171    -0.66626646     1.06887400
C      1.07039101    -0.17315642     2.24857422
O      1.54699212    -1.24856056     2.97821570
C      1.35079373    -2.31915572     2.18486463
C      1.77805897    -3.64970348     2.69147491
N      0.79758044    -2.04189418     1.04301400
H      1.14784753     1.75502607    -0.11372941
H     -0.39903131     1.74374954    -1.00248682
H     -0.39434587     1.87948450     0.75831762
H      0.10000184    -0.54503974    -0.85381553
H      1.13554680     0.79344958     2.71174649
H      2.85282845    -3.66556316     2.90049637
H      1.25883043    -3.90110017     3.62210254
H      1.54958857    -4.40624118     1.94066562
      16
Molecule       4923 -1565.91850444   CNC1=COC(N)=C1
C     -0.03874093     1.43327371    -0.03305463
N      0.02443542    -0.00254073     0.16901262
C     -1.16709539    -0.71333365     0.04783995
C     -2.43991907    -0.22881887     0.00990248
O     -3.33598730    -1.29027165    -0.04365600
C     -2.60601128    -2.42083685    -0.05414362
N     -3.33186622    -3.59716595    -0.18821636
C     -1.27128078    -2.15158126     0.00266303
H      0.96685463     1.85490344     0.03581108
H     -0.48020260     1.72210614    -1.00129552
H     -0.64684159     1.88566110     0.75849578
H      0.78585253    -0.43879339    -0.33157308
H     -2.87987114     0.75063841     0.03047074
H     -4.26195799    -3.51799723     0.20318870
H     -2.85134028    -4.39993822     0.19372941
H     -0.46267788    -2.86486817     0.02161722
      15
Molecule       4924 -1462.56267482   CNC1=COC(N)=N1
C      0.05765938     1.38499502     0.09450438
N     -0.14437071    -0.03544700    -0.11048632
C      0.57722353    -0.65294290    -1.11104557
C      1.23889972    -0.12818659    -2.17490004
O      1.74244660    -1.21044705    -2.90985679
C      1.35266504    -2.28593569    -2.21224214
N      1.77878043    -3.50908230    -2.66681405
N      0.65922352    -2.04370763    -1.14034530
H      1.11043425     1.65602527     0.27566557
H     -0.28229156     1.93621535    -0.78984945
H     -0.54335445     1.71756256     0.94360652
H     -0.17460509    -0.59284880     0.73083417
H      1.43620870     0.84992166    -2.56893020
H      1.93327686    -3.55447057    -3.66324549
H      1.22976316    -4.27581030    -2.30793614
      14
Molecule       4925 -1394.95794217   CNC1=COC(O)=N1
C      0.02322196     1.38600483     0.12558595
N     -0.02934168    -0.02681287    -0.19125608
C     -1.23682289    -0.67693650    -0.07582403
C     -2.50197796    -0.18503018     0.00000365
O     -3.36025068    -1.29591149     0.03827445
C     -2.52504183    -2.34199825    -0.00018982
O     -3.06463630    -3.55914192     0.03628510
N     -1.26522147    -2.07241777    -0.06694438
H      1.05034543     1.74169012     0.02187513
H     -0.59614935     1.94639547    -0.58425083
H     -0.33303270     1.61945334     1.14185021
H      0.73888094    -0.58325554     0.15368982
H     -2.96820708     0.78085861     0.01881844
H     -4.02327398    -3.46252557     0.08796878
      17
Molecule       4926 -1688.47737883   COC1=CNC(C)=C1
C     -0.02765899     1.40121819    -0.01714021
O      0.02969331    -0.00811836    -0.04610712
C      0.63467639    -0.58530791     1.02575810
C      1.19868868     0.00903271     2.13459654
N      1.67835830    -1.01813407     2.92939441
C      1.42955142    -2.23366791     2.34819752
C      1.84069304    -3.51741850     2.99076333
C      0.77838920    -1.99498871     1.15734530
H      0.97896511     1.84269029     0.01155372
H     -0.53428573     1.71789415    -0.93073601
H     -0.59246266     1.76140368     0.85479842
H      1.30207616     1.03922840     2.42619270
H      2.14376206    -0.88744193     3.80970659
H      1.37097636    -3.65864942     3.97246125
H      1.54588179    -4.35957447     2.36087230
H      2.92656478    -3.57852663     3.13726550
H      0.43823106    -2.73647394     0.45168372
      16
Molecule       4927 -1581.52466493   COC1=CNC(C)=N1
C     -0.05744527     1.40561712    -0.03336144
O     -0.00218270    -0.01460764     0.00278426
C     -1.19276330    -0.64894145     0.02014821
C     -1.36694400    -2.00965060     0.05424903
N     -2.74519722    -2.17027336     0.06012512
C     -3.31750170    -0.93867960     0.02980580
C     -4.79261856    -0.71214367     0.02644618
N     -2.39226420     0.00686813     0.00542590
H      0.98054057     1.74342413    -0.04386194
H     -0.57622554     1.76286350    -0.92929225
H     -0.57296163     1.80815054     0.84509659
H     -0.67949568    -2.83592843     0.07371371
H     -3.23186032    -3.05016161     0.08274601
H     -5.27200640    -1.11697378     0.92552927
H     -4.97979276     0.36173183    -0.00729257
H     -5.27662458    -1.17362873    -0.84230476
      16
Molecule       4928 -1566.51087338   COC1=CNC(N)=C1
C     -0.02243400     1.37977456    -0.02421385
O      0.02795572    -0.03040065    -0.02771109
C      0.63229395    -0.58970377     1.05362165
C      1.22369732     0.02329683     2.13527797
N      1.72071633    -0.99467559     2.94129501
C      1.43507537    -2.21192834     2.38883741
N      1.78344860    -3.38562503     3.08797268
C      0.76673590    -2.00190047     1.20295807
H      0.98664341     1.81623852    -0.01389580
H     -0.53698757     1.68199534    -0.93828936
H     -0.57587174     1.75795135     0.84719544
H      1.35907196     1.05817413     2.39358467
H      2.04799750    -0.87981226     3.88415493
H      2.78057547    -3.57700257     3.04494512
H      1.30051632    -4.18565928     2.69835423
H      0.43779469    -2.75153678     0.50107095
      15
Molecule       4929 -1461.88057203   COC1=CNC(N)=N1
C     -0.06636123     1.40894113     0.01192990
O     -0.00952433    -0.01071113     0.02357028
C     -1.19749084    -0.65014234     0.01101665
C     -1.36831657    -2.00678982     0.02794744
N     -2.75856927    -2.17196944     0.01814796
C     -3.31304195    -0.93621156    -0.00979417
N     -4.68950408    -0.73698708    -0.11296136
N     -2.40015925     0.01477235    -0.00419142
H      0.97114857     1.74833195     0.02428128
H     -0.56990560     1.78261910    -0.88613192
H     -0.59599972     1.79602884     0.88911662
H     -0.68339138    -2.83337750     0.07428655
H     -3.24967283    -3.04180244    -0.09347378
H     -5.22113865    -1.21540346     0.60534322
H     -4.88860237     0.25492712    -0.07635902
      15
Molecule       4930 -1501.37476299   COC1=CNC(O)=C1
C     -0.00890953     1.37571620    -0.03771181
O     -0.02665027    -0.03523781     0.00227774
C      0.61050101    -0.58957580     1.06601980
C      1.26755456     0.02655710     2.10506039
N      1.74338883    -0.99457521     2.92886154
C      1.38876721    -2.19829584     2.41075649
O      1.77076543    -3.31172411     3.08666502
C      0.68018788    -2.00610505     1.24853274
H      1.01952018     1.76066865    -0.08843266
H     -0.55206168     1.67466081    -0.93604497
H     -0.50090539     1.80627018     0.84602574
H      1.44402506     1.05970985     2.34179580
H      2.26792689    -0.87704925     3.77673276
H      1.45159653    -4.08014317     2.60452480
H      0.25985763    -2.75860746     0.60136288
      14
Molecule       4931 -1398.30131263   COC1=CNC(O)=N1
C      0.04169048     1.41468053     0.06167166
O     -0.00983900    -0.00543205     0.03638444
C      0.62108823    -0.64059544     1.04411293
C      0.69230903    -1.99613813     1.20806983
N      1.44232919    -2.15762630     2.38266673
C      1.75311337    -0.92245686     2.81856380
O      2.47719727    -0.76134851     3.94023316
N      1.28366212     0.03085203     2.05000836
H      1.07342307     1.77873048     0.01025188
H     -0.51387134     1.74800707    -0.81676022
H     -0.42122443     1.81588073     0.96963534
H      0.30905556    -2.82571135     0.64346125
H      1.70349214    -3.02212716     2.82331862
H      2.57875756     0.19069287     4.06132615
      16
Molecule       4932 -1618.37139344   COC1=COC(C)=C1
C      0.00584845     1.41119882    -0.01188793
O      0.15012070     0.00592638    -0.10227077
C      0.66602396    -0.58634430     0.99808924
C      1.07164081    -0.04566056     2.18297145
O      1.52754422    -1.04695833     3.00330668
C      1.40649603    -2.22056347     2.32853307
C      1.84713037    -3.44952101     3.03982767
C      0.88341550    -2.00050230     1.09236946
H      0.97707501     1.89895473     0.14854474
H     -0.41793178     1.74717654    -0.95936806
H     -0.66897269     1.68734364     0.80985207
H      1.10677404     0.95037794     2.58532916
H      2.90721387    -3.39612171     3.31273084
H      1.27917275    -3.60221724     3.96455474
H      1.70151412    -4.32256185     2.40015124
H      0.67201373    -2.73410627     0.33109324
      15
Molecule       4933 -1511.04342888   COC1=COC(C)=N1
C     -0.04096496     1.39626756    -0.12369126
O     -0.00484949    -0.02025761     0.02980805
C     -1.19325372    -0.64203328     0.07264394
C     -1.40905128    -1.97584465     0.21208825
O     -2.77500441    -2.15789921     0.20385941
C     -3.29645451    -0.92371511     0.06015681
C     -4.77565610    -0.79012075     0.01585839
N     -2.40294370     0.01892523    -0.02328500
H      1.00164058     1.71726096    -0.13705962
H     -0.53282886     1.68237120    -1.05873881
H     -0.56884256     1.87293778     0.70831236
H     -0.79086771    -2.84717550     0.31864717
H     -5.19798867    -1.35943398    -0.81870760
H     -5.23322792    -1.16735266     0.93636637
H     -5.03423090     0.26203986    -0.10444533
      15
Molecule       4934 -1497.84376720   COC1=COC(N)=C1
C     -0.03877259     1.39583236     0.01946219
O     -0.01497691    -0.01921995    -0.00860084
C      0.63464677    -0.59799386     1.02545436
C      1.26508732    -0.03084033     2.09068537
O      1.78338995    -1.04177930     2.88747230
C      1.46403299    -2.21476183     2.30426753
N      1.96893932    -3.34410685     2.93162607
C      0.75584044    -2.02361899     1.15563143
H      0.97908643     1.80800665    -0.00685703
H     -0.58700889     1.72104989    -0.86594462
H     -0.54642677     1.76418769     0.92136262
H      1.43932468     0.97183636     2.43212835
H      2.06389189    -3.21961477     3.93155129
H      1.44186743    -4.18001230     2.72122384
H      0.36815188    -2.76923692     0.48190493
      14
Molecule       4935 -1393.42054398   COC1=COC(N)=N1
C     -0.00279088     1.40473365    -0.02738659
O     -0.01353177    -0.01980248    -0.02928145
C      0.60787140    -0.61870983    -1.05710611
C      0.73681530    -1.95250135    -1.25615929
O      1.45059669    -2.10328887    -2.44774683
C      1.68459911    -0.84928084    -2.85622260
N      2.44043222    -0.69299071    -3.98991472
N      1.21223800     0.08813086    -2.08628443
H      1.01932921     1.79518067     0.00245610
H     -0.50464348     1.80802149    -0.91259340
H     -0.54156016     1.70163205     0.87380066
H      0.43535267    -2.84711255    -0.74703927
H      2.37244151    -1.45360642    -4.64996831
H      2.34329269     0.21914861    -4.40978795
      16
Molecule       4936 -1571.71543691   NC1=CC(CO)=CN1
N      0.18704592     1.43081937     0.04573519
C     -0.04510176     0.03984180     0.00857869
C     -1.18929130    -0.72460079     0.06938865
C     -0.80569580    -2.09092064    -0.10612095
C     -1.70272597    -3.29381593    -0.09719122
O     -1.17288346    -4.38502984    -0.84023445
C      0.56119800    -2.11102966    -0.26364259
N      1.01160841    -0.81083551    -0.19490020
H     -0.67644128     1.93768327    -0.10547371
H      0.56644492     1.73413232     0.93860153
H     -2.18908765    -0.35193065     0.23786505
H     -1.83919928    -3.68369324     0.91946428
H     -2.70488358    -3.00980975    -0.45887159
H     -0.93145650    -4.03631843    -1.70528621
H      1.23854992    -2.93717183    -0.40105229
H      1.94762514    -0.49815387    -0.38651475
      15
Molecule       4937 -1502.25955134   NC1=CC(CO)=CO1
N      0.24269543     1.34540376     0.34693137
C     -0.05725074     0.01358429     0.10135473
C     -1.17706965    -0.74610032     0.27000968
C     -0.79578320    -2.08994807    -0.08564354
C     -1.65980288    -3.31565056    -0.07484340
O     -1.12111518    -4.37834880    -0.84549437
C      0.51079729    -2.03309680    -0.44508704
O      0.97691307    -0.74042134    -0.33411966
H      0.96290443     1.70267538    -0.26785465
H     -0.57280743     1.94157500     0.33072468
H     -2.14552699    -0.40481898     0.59992627
H     -1.75529787    -3.71325547     0.94295539
H     -2.67925508    -3.05377921    -0.40326535
H     -0.97846802    -4.03563602    -1.73450066
H      1.22793863    -2.76415687    -0.77261157
      14
Molecule       4938 -1395.54842858   NC1=NC(CO)=CO1
N      0.01954518     1.32077669     0.14144739
C     -0.05017035    -0.04705315     0.04824266
N     -1.11336971    -0.79081710     0.02802359
C     -0.60281092    -2.09088637     0.01087321
C     -1.50835497    -3.27424383    -0.01119961
O     -0.71082050    -4.44533827    -0.06601731
C      0.74462237    -2.05091665     0.01357269
O      1.12123532    -0.71424252     0.03929371
H      0.84150880     1.72990986    -0.27816052
H     -0.83960655     1.77536606    -0.12967212
H     -2.14783858    -3.25704015     0.88637028
H     -2.18275836    -3.19687100    -0.87963419
H     -1.29741688    -5.20612802    -0.05130471
H      1.53476105    -2.77741317    -0.00374405
      15
Molecule       4941 -1506.47013987   OCC1=CNC(O)=C1
O      0.35687814     0.98437959     0.77249096
C      0.02171607     0.05885631    -0.25293148
C     -1.39710133    -0.42181523    -0.16226967
C     -2.16456314    -0.43764430     0.97606020
N     -3.40192154    -0.96258394     0.64259567
C     -3.41587763    -1.27031696    -0.68476370
O     -4.56100480    -1.79070118    -1.19565867
C     -2.19575895    -0.95114743    -1.22997374
H     -0.32263388     1.66735496     0.75896309
H      0.20639562     0.48290228    -1.25400605
H      0.73090811    -0.76968860    -0.13186688
H     -1.93429938    -0.14138355     1.98501389
H     -4.18749914    -1.08318965     1.25748654
H     -4.42244968    -1.96293393    -2.13158077
H     -1.90310773    -1.07399213    -2.26188704
      14
Molecule       4942 -1400.38401655   OCC1=CNC(O)=N1
O      0.00067244     1.39094590     0.05390167
C     -0.01933161    -0.02607515    -0.02376038
C     -1.44182636    -0.47726594    -0.00963858
C     -2.56829569     0.28578385     0.06353972
N     -3.62535908    -0.62408996     0.04255559
C     -3.06755907    -1.85507804    -0.04070287
O     -3.85347961    -2.94577254    -0.07917044
N     -1.76283612    -1.82750155    -0.07525292
H      0.91804362     1.67606880     0.03900154
H      0.47128089    -0.38797822    -0.94239761
H      0.51962308    -0.48513777     0.82148828
H     -2.72133816     1.34787200     0.12625443
H     -4.60911318    -0.42185282     0.08078305
H     -3.25680027    -3.70232127    -0.13734882
      19
Molecule       4943 -1878.34605642   CCN1C=CC(C)=C1
C     -0.06821191     1.53921690     0.00693099
C      0.03458487     0.01082451     0.00248906
N      0.72494877    -0.52446074     1.16239088
C      2.07933543    -0.72106467     1.26746431
C      2.35902766    -1.13818207     2.54758498
C      1.12623253    -1.19697861     3.26324879
C      0.92658776    -1.61499385     4.68939361
C      0.14534900    -0.80756957     2.37767476
H      0.92596500     1.99515178     0.01657953
H     -0.59918754     1.88774946    -0.88477291
H     -0.61054347     1.88938065     0.88986736
H     -0.96473453    -0.43561919    -0.03194539
H      0.56583174    -0.33038061    -0.89197593
H      2.72434302    -0.55077879     0.41927468
H      3.33650498    -1.39238623     2.93036847
H      1.49385338    -0.98222308     5.38240293
H     -0.12768486    -1.55206956     4.97559849
H      1.25287122    -2.64765760     4.86225960
H     -0.92180776    -0.71394398     2.51141668
      18
Molecule       4944 -1755.57131877   CCN1C=CC(N)=C1
C     -0.01245152     1.54359245    -0.05448611
C     -0.02930743     0.01448892     0.04164771
N     -1.36509071    -0.55045016     0.04107196
C     -2.10255356    -0.86068808     1.14848526
C     -3.35844992    -1.25976527     0.74590037
C     -3.38811516    -1.18722167    -0.67635130
N     -4.50940173    -1.45335290    -1.48961407
C     -2.14694388    -0.74372928    -1.08444567
H      1.01795112     1.91371935    -0.05687462
H     -0.50141739     1.88122973    -0.97266589
H     -0.53896300     1.99062497     0.79363359
H      0.52883208    -0.42175475    -0.79457830
H      0.46871877    -0.31249866     0.95993069
H     -1.67363920    -0.77610938     2.13493499
H     -4.16326252    -1.58003945     1.39049478
H     -5.06799934    -2.21444550    -1.12359286
H     -4.24749682    -1.67980413    -2.44094567
H     -1.75356924    -0.55303946    -2.07045994
      17
Molecule       4945 -1689.96018371   CCN1C=CC(O)=C1
C      0.02080482     1.53245490    -0.04407928
C     -0.01834426     0.00478211     0.05986287
N     -1.36302992    -0.54172873     0.03258135
C     -2.11974909    -0.84724377     1.12772065
C     -3.37498668    -1.23436938     0.70529050
C     -3.36865376    -1.15141084    -0.71336500
O     -4.38363548    -1.44865744    -1.57899949
C     -2.12294456    -0.71842675    -1.10839829
H      1.05596033     1.88799613    -0.02271726
H     -0.43982867     1.87164901    -0.97616018
H     -0.51997855     1.99159195     0.78850249
H      0.55114694    -0.44486338    -0.76096869
H      0.45235159    -0.32458159     0.99141735
H     -1.70652852    -0.76776798     2.12103379
H     -4.19060004    -1.55743498     1.33533578
H     -5.14405268    -1.73171147    -1.06392592
H     -1.72101258    -0.53466686    -2.09054606
      18
Molecule       4946 -1767.79394821   CCN1C=NC(C)=C1
C      0.01242202     1.61213492     0.06129009
C      0.03478684     0.08287156     0.00155933
N      0.66816237    -0.52570817     1.16028628
C      1.92006871    -1.06082532     1.22074590
N      2.22522828    -1.49041183     2.42358187
C      1.11775326    -1.22223483     3.20121255
C      1.07494904    -1.57607201     4.65253677
C      0.14784482    -0.62434472     2.43589033
H      1.02837353     2.01254674     0.12143138
H     -0.46812032     2.01769985    -0.83432513
H     -0.54321462     1.96299665     0.93545689
H     -0.98395708    -0.31033677    -0.08613613
H      0.58410929    -0.25493486    -0.88229981
H      2.55538626    -1.11166484     0.34765380
H      0.12191646    -1.28355060     5.10214137
H      1.20589069    -2.65357891     4.80040981
H      1.87980600    -1.07719335     5.20330731
H     -0.84492336    -0.27471623     2.66942345
      17
Molecule       4947 -1647.61019715   CCN1C=NC(N)=C1
C      0.00168138     1.54807885    -0.10509093
C     -0.03276617     0.03119629     0.09829217
N     -1.37367695    -0.52372505     0.04033901
C     -2.11797270    -0.96189995     1.08466673
N     -3.31572347    -1.37079577     0.71513332
C     -3.35671963    -1.18103063    -0.64276358
N     -4.52700242    -1.46272700    -1.35468242
C     -2.16765069    -0.65408079    -1.09261700
H      1.03178326     1.91297015    -0.04685353
H     -0.40334011     1.82299483    -1.08287646
H     -0.59054637     2.05477824     0.66209459
H      0.58615087    -0.46751328    -0.65644813
H      0.38282368    -0.23037652     1.07605162
H     -1.73383702    -0.96875295     2.09445349
H     -5.11771131    -2.09061992    -0.82442104
H     -4.35749515    -1.83920424    -2.27769968
H     -1.81623745    -0.36903716    -2.06967776
      16
Molecule       4948 -1584.02466266   CCN1C=NC(O)=C1
C      0.03964445     1.53014051    -0.09987527
C     -0.02432823     0.01606128     0.11337362
N     -1.37462135    -0.51604223     0.03217296
C     -2.14033537    -0.94278725     1.06531251
N     -3.34169126    -1.32880842     0.67381193
C     -3.34563087    -1.13658785    -0.67605373
O     -4.42922729    -1.43288237    -1.42769892
C     -2.14763872    -0.63263042    -1.11616293
H      1.07447767     1.87715165    -0.02214638
H     -0.33904150     1.80478692    -1.08817122
H     -0.55938986     2.05286890     0.65113008
H      0.59935347    -0.49988062    -0.62515892
H      0.36570139    -0.24642597     1.10124037
H     -1.77376674    -0.95644610     2.08106506
H     -5.09322228    -1.77001214    -0.81410280
H     -1.78185259    -0.36666391    -2.09194504
      13
Molecule       4949 -1346.28830776   N=C1NC=CNC1=O
N     -0.06715912     1.26008563     0.39480221
C      0.00696448     0.04235656     0.02347371
N      1.16396451    -0.64792753    -0.32387073
C      1.20847309    -1.97686793    -0.72454897
C      0.07652957    -2.68556600    -0.79647049
N     -1.12942869    -2.07351582    -0.46648285
C     -1.28321259    -0.76257139    -0.05759930
O     -2.36687316    -0.29974409     0.21280764
H      0.85396468     1.70410596     0.41384517
H      2.02791818    -0.13018444    -0.27597252
H      2.17911694    -2.38323899    -0.96445195
H      0.03941612    -3.72030524    -1.09961974
H     -1.99257824    -2.59461862    -0.51569792
      13
Molecule       4950 -1330.68402979   N=C1NC=COC1=N
N     -0.09295031     1.22544457    -0.43130464
C     -0.00841677     0.01402102    -0.05106224
N     -1.13297379    -0.68348036     0.33714889
C     -1.09123453    -2.00022175     0.75936707
C      0.06638446    -2.65756830     0.80568535
O      1.25620923    -2.06296090     0.44033570
C      1.28375930    -0.76354760     0.01424628
N      2.36223134    -0.19776319    -0.32568385
H      0.84120964     1.55612397    -0.67352283
H     -2.00191783    -0.17453443     0.29865037
H     -2.02578525    -2.46065109     1.04400599
H      0.19593605    -3.68056186     1.11943972
H      3.15422268    -0.83461063    -0.23349875
      12
Molecule       4951 -1278.93708894   N=C1NC=COC1=O
N     -0.10411397     1.22916964    -0.42941588
C     -0.03155989     0.01881462    -0.04361457
N     -1.15508159    -0.69583345     0.31055533
C     -1.09676341    -2.01056482     0.73192519
C      0.07316245    -2.64369078     0.81100642
O      1.26147508    -2.02338954     0.48044257
C      1.28675285    -0.73127507     0.05761881
O      2.32969529    -0.21314695    -0.22453449
H      0.83788086     1.56058191    -0.63924677
H     -2.03496749    -0.20702475     0.24703479
H     -2.02892230    -2.49154233     0.98938587
H      0.21518727    -3.66407734     1.12744347
      12
Molecule       4952 -1274.92165585   N=C1OC=CNC1=O
N     -0.04319197     1.25512288     0.35666850
C     -0.01275307     0.05165855    -0.01712101
O      1.16487994    -0.55239451    -0.41094333
C      1.18752023    -1.86081579    -0.81556427
C      0.08962712    -2.61199446    -0.85074000
N     -1.13289070    -2.06702903    -0.46699844
C     -1.29485462    -0.76847550    -0.04074822
O     -2.36532938    -0.31651809     0.28772394
H      0.89278633     1.66393821     0.31575629
H      2.17588732    -2.19287447    -1.09258426
H      0.09870161    -3.64385115    -1.16825045
H     -1.97523931    -2.62255237    -0.48754873
      12
Molecule       4953 -1252.78625933   N=C1OC=COC1=N
N     -0.02777361     1.21448836     0.44256031
C     -0.01365571     0.02487008     0.02831741
O      1.14749242    -0.56010818    -0.42024723
C      1.12320553    -1.85734869    -0.86345272
C      0.01536193    -2.58326697    -0.87924008
O     -1.19237184    -2.09331330    -0.45359074
C     -1.27426707    -0.80109315     0.01023582
N     -2.36750078    -0.31843027     0.40881419
H      0.90957197     1.61767018     0.38308177
H      2.08940392    -2.20998347    -1.19040262
H     -0.04038803    -3.60555421    -1.22071872
H     -3.10997876    -1.01589400     0.32526333
      11
Molecule       4954 -1200.93515190   N=C1OC=COC1=O
N     -0.02675494     1.20850589     0.43885871
C      0.00749756     0.02083063     0.02055672
O      1.17296769    -0.57708177    -0.39063713
C      1.13411992    -1.87214348    -0.83456377
C      0.01274515    -2.57603827    -0.88388809
O     -1.20156517    -2.06487789    -0.49378006
C     -1.28540395    -0.78116484    -0.03168497
O     -2.33896073    -0.34038177     0.30466628
H      0.90779120     1.62224882     0.41911888
H      2.10170017    -2.24548779    -1.13349629
H     -0.05120497    -3.59686406    -1.22825766
      12
Molecule       4955 -1298.00835672   O=C1NC=CNC1=O
O     -0.02612873    -0.04632450     0.00453247
C     -0.01009571     1.16256369     0.01000469
N     -1.16448804     1.92406834     0.02901451
C     -1.21532712     3.31202550     0.03614322
C     -0.07432093     4.01253522     0.02417441
N      1.14019197     3.33900493     0.00479032
C      1.29668117     1.96484640    -0.00367010
O      2.38180199     1.43199848    -0.02051549
H     -2.02054927     1.38700492     0.03785548
H     -2.19271186     3.76908803     0.05135383
H     -0.03947871     5.09104511     0.02873675
H      2.00650167     3.85937185    -0.00426127
      11
Molecule       4956 -1223.03666291   O=C1NC=COC1=O
O     -0.01966975    -0.02465953     0.16401661
C     -0.02314297     1.17837834     0.06895646
N     -1.16922893     1.93532595     0.00942809
C     -1.17422841     3.32099680    -0.09979053
C     -0.02118332     3.98514699    -0.15222868
O      1.19159943     3.34968321    -0.10223509
C      1.28768753     1.98301579     0.00531600
O      2.35965445     1.46503048     0.04629814
H     -2.03642484     1.41850170     0.05036220
H     -2.13356070     3.81484671    -0.13862672
H      0.07361814     5.05643608    -0.23664750
      10
Molecule       4957 -1147.88926645   O=C1OC=COC1=O
O     -0.03052482     0.07944751     0.49025542
C     -0.02311508     1.19352480     0.07248984
O     -1.18111755     1.79755969    -0.32266409
C     -1.14971813     3.08315703    -0.80115557
C     -0.02818670     3.78231205    -0.90087798
O      1.19406458     3.27823190    -0.53385513
C      1.28324194     2.00791858    -0.04362540
O      2.33425072     1.55369785     0.28012813
H     -2.12437261     3.45220118    -1.08142585
H      0.02782469     4.79386329    -1.27279611
      18
Molecule       4958 -1887.70724268   CC1=CC=CC=C1C
C      0.01097666     1.52114896    -0.01741974
C      0.01001392     0.01255183    -0.00348018
C     -0.00862292    -0.70014431    -1.20363589
C     -0.01026110    -2.09251587    -1.22304914
C      0.00706151    -2.79402369    -0.02302008
C      0.02569417    -2.09386176     1.18051815
C      0.02746659    -0.69828646     1.21251188
C      0.04795957     0.02983957     2.53367527
H      0.89476698     1.93231422     0.48528218
H      0.00127232     1.90492865    -1.04070051
H     -0.86262241     1.93337651     0.50211170
H     -0.02202839    -0.15023660    -2.14043156
H     -0.02492266    -2.62223729    -2.16988351
H      0.00609623    -3.87906030    -0.01990831
H      0.03915883    -2.64036904     2.11930075
H      0.93109392     0.67309281     2.63010485
H     -0.82620823     0.68135645     2.65295721
H      0.05564897    -0.67348499     3.37019184
      17
Molecule       4959 -1770.02286184   CC1=CC=CC=C1N
C     -0.00172410     1.52311094    -0.00056469
C      0.00243117     0.01613119    -0.00481819
C     -0.05234089    -0.70397078    -1.19696389
C     -0.03434219    -2.09648629    -1.21871207
C      0.04037723    -2.78940470    -0.01418295
C      0.09045383    -2.09511203     1.18865578
C      0.07344481    -0.69539524     1.21057505
N      0.18997398    -0.00653176     2.42357746
H      0.87312103     1.92721418     0.52357554
H      0.00331124     1.91831932    -1.01924172
H     -0.89031500     1.93378556     0.50047925
H     -0.10801961    -0.15292503    -2.13177825
H     -0.07602194    -2.62947149    -2.16192909
H      0.05520990    -3.87452264    -0.00569078
H      0.14636217    -2.63739001     2.12877927
H     -0.05222052    -0.55709752     3.23498701
H     -0.26615597     0.89388014     2.44865215
      16
Molecule       4960 -1704.67277072   CC1=CC=CC=C1O
C      0.02834816     1.51273221     0.04952704
C      0.02507784     0.00442927     0.01471248
C     -0.04332958    -0.70040506    -1.18822408
C     -0.04637303    -2.09172557    -1.22110236
C      0.02039813    -2.80329932    -0.02535416
C      0.08931689    -2.12741973     1.18689439
C      0.09170130    -0.73339654     1.20730065
O      0.16126330    -0.13076466     2.43104838
H      0.94139449     1.91520191     0.50965739
H     -0.02936140     1.92508367    -0.96039812
H     -0.82533056     1.91666900     0.61115248
H     -0.09521372    -0.13878701    -2.11669222
H     -0.10030849    -2.61359978    -2.16991023
H      0.01898312    -3.88826166    -0.03360741
H      0.14207226    -2.65791101     2.13094907
H      0.15586830     0.82435734     2.31687158
      17
Molecule       4961 -1769.54909219   CC1=CC=CN=C1C
C      0.01207239     1.52635580    -0.02427114
C      0.00963645     0.01955225    -0.01644114
C     -0.00955989    -0.70701648    -1.20384114
C     -0.01139310    -2.09757562    -1.16934699
C      0.00632854    -2.71692693     0.07287431
N      0.02495550    -2.04609890     1.22756733
C      0.02668379    -0.70864956     1.19070814
C      0.04800471    -0.00470526     2.52345555
H      0.89979704     1.93305168     0.47428574
H     -0.00361532     1.91339329    -1.04652171
H     -0.85781777     1.93606187     0.50243714
H     -0.02306327    -0.18103384    -2.15441212
H     -0.02617554    -2.68425764    -2.08109080
H      0.00566383    -3.80182190     0.15089831
H      0.92969705     0.63944588     2.62536084
H     -0.82908343     0.64085504     2.65267330
H      0.05976389    -0.74610110     3.32291707
      16
Molecule       4962 -1656.37775945   CC1=CC=CN=C1N
C     -0.05632143     1.53211560    -0.01117289
C     -0.01504912     0.02796509    -0.02186809
C     -0.00689306    -0.70864606    -1.19665615
C      0.01093343    -2.10360597    -1.16007035
C      0.02300166    -2.71305081     0.08541454
N      0.02565522    -2.04046977     1.23946723
C      0.00339612    -0.70582949     1.18801802
N     -0.05669062    -0.05365760     2.40970492
H      0.84800103     1.96626975     0.43810583
H     -0.13581872     1.93016428    -1.02596258
H     -0.90992137     1.90481815     0.56790224
H     -0.02027261    -0.18601455    -2.14928209
H      0.01534791    -2.69345901    -2.06873776
H      0.03604570    -3.79736765     0.17091099
H      0.17716287    -0.65649101     3.18541554
H      0.36615732     0.85997001     2.46055559
      15
Molecule       4963 -1594.09995469   CC1=CC=CN=C1O
C     -0.03658826     1.54838398    -0.01971867
C     -0.00073051     0.04555915    -0.03730843
C     -0.08659507    -0.71087647    -1.19693310
C     -0.04675917    -2.10673664    -1.14087706
C      0.08033032    -2.70439209     0.10179970
N      0.16593173    -2.00635622     1.24261035
C      0.12546267    -0.68568733     1.15928668
O      0.21285066     0.00958175     2.31718671
H      0.87488062     1.96167303     0.42560264
H     -0.13878838     1.94907242    -1.03151380
H     -0.87193435     1.91814249     0.58472368
H     -0.18551549    -0.20522701    -2.15327823
H     -0.11292066    -2.70777155    -2.03981728
H      0.11637010    -3.78585734     0.20241100
H      0.29242287    -0.65499924     3.01574044
      17
Molecule       4964 -1768.70571946   CC1=CC=NC=C1C
C      0.01494006     1.52464407    -0.01830676
C      0.01025016     0.01867015    -0.00632249
C     -0.00923338    -0.71037737    -1.19410085
C     -0.01318954    -2.10079698    -1.15310214
N      0.00091899    -2.80071899    -0.01786462
C      0.01958427    -2.09752435     1.11657018
C      0.02527461    -0.70410939     1.19908512
C      0.04676307    -0.01915412     2.54026209
H      0.90249119     1.92604486     0.48468910
H      0.00157035     1.91212449    -1.03974225
H     -0.85525270     1.93170376     0.50984521
H     -0.02132338    -0.19643364    -2.15036426
H     -0.02833381    -2.67644605    -2.07585511
H      0.03092151    -2.68084659     2.03637023
H      0.93008379     0.62015009     2.65605605
H     -0.82916206     0.62516584     2.68166108
H      0.05648186    -0.75113035     3.35200409
      16
Molecule       4965 -1650.52309611   CC1=CC=NC=C1N
C     -0.00255914     1.52672928    -0.00251701
C      0.00117385     0.02225341    -0.00756215
C     -0.05285795    -0.71505793    -1.18707696
C     -0.03131214    -2.10542454    -1.14821078
N      0.03791531    -2.79591917    -0.00753734
C      0.08411461    -2.09954443     1.12474108
C      0.07223681    -0.69991460     1.19736858
N      0.19249546    -0.04749664     2.42632404
H      0.86737321     1.92343614     0.53437405
H      0.01233533     1.92483740    -1.01961940
H     -0.89567149     1.93089382     0.49407756
H     -0.10859800    -0.20010133    -2.14147379
H     -0.07131640    -2.68542383    -2.06628616
H      0.13809066    -2.67682249     2.04805721
H     -0.01828768    -0.62930218     3.22507519
H     -0.28240560     0.84143073     2.48963325
      15
Molecule       4966 -1584.19220769   CC1=CC=NC=C1O
C      0.02898201     1.51475656     0.04905743
C      0.02464487     0.00863451     0.01251010
C     -0.04568306    -0.71129939    -1.17962299
C     -0.04633054    -2.10116404    -1.15565379
N      0.01827697    -2.81173370    -0.02578288
C      0.08576803    -2.13640849     1.11865113
C      0.09212969    -0.74162453     1.19287643
O      0.16494953    -0.17950264     2.43189348
H      0.94279773     1.90952635     0.51265052
H     -0.02900554     1.93028402    -0.95919247
H     -0.82381682     1.91212325     0.61532205
H     -0.09993527    -0.18301196    -2.12664046
H     -0.10095670    -2.66759183    -2.08143174
H      0.13855502    -2.70874890     2.04163084
H      0.16175955     0.77945236     2.35316430
      15
Molecule       4967 -1586.58992137   CC1=CN=CC=C1O
C      0.02851167     1.50946999     0.04872402
C      0.02341595     0.00355415     0.02913354
C     -0.05141641    -0.71934231    -1.16130604
N     -0.06080654    -2.04944842    -1.25893972
C      0.00783371    -2.73040270    -0.11029817
C      0.08605820    -2.13597232     1.14109921
C      0.09408721    -0.74479860     1.21304169
O      0.17083587    -0.17103494     2.44018029
H      0.94482431     1.91550911     0.49815454
H     -0.03417181     1.90783481    -0.96682846
H     -0.82242200     1.92002332     0.60894205
H     -0.10764625    -0.17081715    -2.10094188
H     -0.00003460    -3.81467248    -0.19315524
H      0.14026116    -2.72297107     2.05020054
H      0.16793881     0.78753486     2.34813589
      16
Molecule       4968 -1652.36358138   CC1=CN=CN=C1C
C      0.01202494     1.52725414    -0.02593329
C      0.00817725     0.02340488    -0.00147803
C     -0.01517932    -0.72516898    -1.17393794
N     -0.01970332    -2.06034931    -1.20243316
C      0.00000742    -2.65205178    -0.01044414
N      0.02337729    -2.05554675     1.18168599
C      0.02753836    -0.71733232     1.19352248
C      0.05375142    -0.04645179     2.53946729
H      0.90146713     1.93784437     0.46576637
H     -0.00420927     1.90016304    -1.05358692
H     -0.85813618     1.94274819     0.49529904
H     -0.03106516    -0.22086738    -2.13953294
H     -0.00305473    -3.73969957    -0.00557284
H      0.93641218     0.59497598     2.64552681
H     -0.82250909     0.59753851     2.67826948
H      0.06717083    -0.80264018     3.32472492
      15
Molecule       4969 -1541.20655404   CC1=CN=CN=C1N
C     -0.05597193     1.53146258    -0.01475451
C     -0.01771290     0.02942905    -0.00731312
C     -0.00419717    -0.72813641    -1.16509762
N      0.01740464    -2.06908524    -1.19344896
C      0.02618246    -2.65046717     0.00235785
N      0.02166306    -2.05545260     1.19360033
C     -0.00299679    -0.71681729     1.19334452
N     -0.05627025    -0.10633511     2.41844028
H      0.83366963     1.96813653     0.45932403
H     -0.09892103     1.91419295    -1.03782710
H     -0.93061867     1.91561666     0.52450093
H     -0.01317008    -0.22655928    -2.13225906
H      0.04306354    -3.73835645     0.01480417
H      0.14969357    -0.70542807     3.20286556
H      0.24672738     0.84954042     2.49829648
      14
Molecule       4970 -1477.67435785   CC1=CN=CN=C1O
C     -0.03774285     1.54827877    -0.02466718
C     -0.00432118     0.04764559    -0.02094208
C     -0.09682620    -0.73109470    -1.16375722
N     -0.06754875    -2.07318121    -1.16900725
C      0.05927269    -2.64225814     0.02239106
N      0.15850856    -2.01885033     1.20077780
C      0.12589177    -0.69363780     1.16550110
O      0.22312744    -0.03300735     2.33209755
H      0.87735912     1.96684296     0.40763685
H     -0.14418227     1.93148968    -1.04287490
H     -0.87107564     1.92829371     0.57586430
H     -0.20040095    -0.24868141    -2.13435808
H      0.08603980    -3.72875317     0.05143988
H      0.30405206    -0.70968187     3.02003879
      16
Molecule       4971 -1651.64822059   CC1=NC=CC=C1N
C     -0.01099262     1.50579783    -0.01835695
C     -0.00128273    -0.00034652     0.00297753
N     -0.06007200    -0.62981581    -1.17112385
C     -0.04202840    -1.96531442    -1.19530673
C      0.03380560    -2.73760369    -0.04274960
C      0.09006234    -2.09347767     1.18612683
C      0.07478401    -0.69818795     1.22970480
N      0.19375483    -0.00773019     2.43683026
H      0.86816180     1.92073638     0.48985828
H     -0.01861700     1.85005723    -1.05293898
H     -0.89774424     1.91762210     0.48432955
H     -0.08997453    -2.43019634    -2.17637273
H      0.04486159    -3.82042367    -0.10277246
H      0.14813869    -2.66228179     2.11022644
H     -0.05523961    -0.54557398     3.25469850
H     -0.23477361     0.90592706     2.45325009
      15
Molecule       4972 -1586.02265281   CC1=NC=CC=C1O
C      0.02406263     1.49794615     0.02992221
C      0.02225136    -0.01037591     0.02300937
N     -0.04992197    -0.62453867    -1.16079631
C     -0.05330399    -1.95878403    -1.19617340
C      0.01513179    -2.74912412    -0.05320304
C      0.09055328    -2.12376533     1.18439015
C      0.09432096    -0.73367468     1.22622426
O      0.16850932    -0.12878254     2.44479251
H      0.93855680     1.90731338     0.48043600
H     -0.03646455     1.85713137    -0.99782464
H     -0.83014926     1.90893287     0.58513400
H     -0.11332997    -2.41290105    -2.18167058
H      0.00953770    -3.83076931    -0.12970721
H      0.14617395    -2.68201683     2.11231192
H      0.16195156     0.82630834     2.32654693
      16
Molecule       4973 -1649.39357906   CC1=NC=CN=C1C
C      0.01296828     1.51192063    -0.04604713
C      0.00941612     0.00759048    -0.00840815
N     -0.01086609    -0.63212530    -1.17940730
C     -0.01417239    -1.96733358    -1.14725964
C      0.00269311    -2.66724311     0.04998329
N      0.02310170    -2.04008275     1.22899942
C      0.02664789    -0.70570084     1.21172428
C      0.04951663    -0.00034105     2.54077778
H      0.90105462     1.92380692     0.44739152
H     -0.00162800     1.84807090    -1.08352078
H     -0.85784434     1.92850881     0.47357273
H     -0.03068286    -2.48482418    -2.10300282
H     -0.00011009    -3.75406292     0.06811694
H      0.93214498     0.64242139     2.63904757
H     -0.82672636     0.64624758     2.66720068
H      0.06070373    -0.73950165     3.34269944
      15
Molecule       4974 -1536.16012289   CC1=NC=CN=C1N
C     -0.04867786     1.51659805    -0.03144217
C     -0.01451820     0.01362261    -0.01353795
N     -0.00922989    -0.63420638    -1.17045285
C      0.00724859    -1.97470540    -1.14009925
C      0.02265193    -2.66528356     0.06009180
N      0.02725574    -2.03884870     1.24064558
C      0.00422173    -0.70698495     1.21121257
N     -0.05370199    -0.05430978     2.42618414
H      0.85462660     1.95011561     0.41979381
H     -0.11413628     1.86485436    -1.06291802
H     -0.90710780     1.90237005     0.53177304
H      0.00839633    -2.49286610    -2.09402991
H      0.03654515    -3.75199801     0.08404263
H      0.17651248    -0.64334955     3.21326057
H      0.33348487     0.87454140     2.47235403
      14
Molecule       4975 -1472.88018551   CC1=NC=CN=C1O
C     -0.04633678     1.53231910    -0.04340768
C     -0.00738200     0.03224836    -0.02866457
N     -0.08744221    -0.63734499    -1.17128740
C     -0.04930459    -1.97799739    -1.12178749
C      0.06950651    -2.65657596     0.07800486
N      0.15204517    -2.00310882     1.24600335
C      0.11373440    -0.68511376     1.18485580
O      0.19415643     0.01217703     2.33663699
H      0.86590562     1.95389474     0.39302147
H     -0.15063012     1.88340409    -1.07081070
H     -0.88143928     1.91024115     0.55650474
H     -0.11602509    -2.50942267    -2.06602968
H      0.10011080    -3.74161157     0.11787918
H      0.27057472    -0.64208817     3.04557332
      15
Molecule       4976 -1533.97764496   CC1=NC=NC=C1N
C     -0.01154492     1.50641985    -0.02359609
C     -0.00183695     0.00354746     0.00213053
N     -0.05995386    -0.64472385    -1.16248330
C     -0.04013319    -1.97744183    -1.13116066
N      0.02858626    -2.74201810    -0.04281922
C      0.08112638    -2.09552870     1.11980828
C      0.07270125    -0.70233945     1.21944773
N      0.19627463    -0.04957622     2.44267243
H      0.86364498     1.91635826     0.49466356
H     -0.01173234     1.85265702    -1.05738895
H     -0.90166386     1.91309361     0.47592809
H     -0.08533002    -2.48839059    -2.08903123
H      0.13554830    -2.70561667     2.02164505
H     -0.02409431    -0.61802533     3.24836183
H     -0.24525310     0.85647956     2.49760761
      14
Molecule       4977 -1467.32547169   CC1=NC=NC=C1O
C      0.02509268     1.49752153     0.02550566
C      0.02129628    -0.00766885     0.02274672
N     -0.05384045    -0.63896827    -1.15314307
C     -0.05600892    -1.97085108    -1.13633959
N      0.00950036    -2.75492520    -0.05973973
C      0.08447949    -2.12982732     1.11378750
C      0.09414249    -0.74106905     1.21470410
O      0.17275783    -0.17846162     2.44928596
H      0.94157329     1.90056407     0.47614501
H     -0.03811836     1.85894254    -1.00122014
H     -0.82630461     1.90480145     0.58648508
H     -0.11756526    -2.46845209    -2.10044054
H      0.13945638    -2.73566430     2.01527481
H      0.17018079     0.78083027     2.36878206
      16
Molecule       4978 -1651.86973143   NC1=CC=CC=C1N
N      0.04048690     1.41888120     0.07657853
C      0.00221161     0.01171873     0.01693858
C     -1.18614515    -0.71429827     0.05167762
C     -1.17577097    -2.10818982     0.02744362
C      0.03485775    -2.78792484    -0.04498713
C      1.23050680    -2.07123928    -0.06527719
C      1.23187089    -0.67875687    -0.02656753
N      2.41358362     0.08646688    -0.08213648
H      0.70993780     1.80855078    -0.57902086
H     -0.86678884     1.84244844    -0.06817317
H     -2.12973332    -0.17626543     0.08940484
H     -2.11282264    -2.65354676     0.05222417
H      0.05694532    -3.87182184    -0.07281579
H      2.18109381    -2.59680869    -0.10298415
H      3.24723515    -0.46815781     0.06251953
H      2.39675697     0.85915538     0.57549835
      15
Molecule       4979 -1586.33389750   NC1=CC=CC=C1O
N     -0.03496924     1.42578096    -0.13341058
C     -0.02985183     0.03178637    -0.05630086
C     -1.20235495    -0.72191620     0.02040257
C     -1.16540829    -2.11513847     0.03776335
C      0.05230990    -2.78224033    -0.02076514
C      1.23449207    -2.04354080    -0.09421888
C      1.19692584    -0.65654858    -0.11082067
O      2.32157627     0.12911006    -0.17194330
H      0.84224921     1.84691769     0.13707196
H     -0.82264781     1.86575725     0.31946408
H     -2.15470010    -0.20111601     0.06286304
H     -2.09324316    -2.67347558     0.09781621
H      0.09280399    -3.86538801    -0.00847395
H      2.19673687    -2.54856616    -0.13539648
H      3.09953658    -0.43670031    -0.17497799
      14
Molecule       4980 -1475.22832594   NC1=CC=CN=C1O
N     -0.04625234     1.43672238    -0.11922519
C     -0.04866636     0.04690685    -0.04654915
C     -1.20021434    -0.72788978     0.02521980
C     -1.10221559    -2.12195206     0.03123621
C      0.15218017    -2.70270248    -0.03080932
N      1.27956629    -1.97343726    -0.09397458
C      1.17140966    -0.66295257    -0.10133881
O      2.30925719     0.08043356    -0.15773490
H      0.83192297     1.85711532     0.14838894
H     -0.83828521     1.88813630     0.31430634
H     -2.17015086    -0.24151886     0.07272735
H     -1.99262143    -2.73731178     0.08589995
H      0.27809250    -3.78089284    -0.02765905
H      3.03788107    -0.55475182    -0.17315961
      14
Molecule       4981 -1467.50870445   NC1=CN=CC=C1O
N     -0.03146121     1.42183302    -0.12972033
C     -0.01323060     0.03096819    -0.05075846
C     -1.17318208    -0.74263646     0.03418949
N     -1.20081668    -2.07717684     0.05318778
C     -0.03238891    -2.71378580    -0.01157678
C      1.19259938    -2.05370619    -0.09144646
C      1.20490857    -0.66660225    -0.11000611
O      2.33787668     0.09020248    -0.17545991
H      0.83245527     1.85871140     0.15773814
H     -0.83737195     1.85513783     0.29716510
H     -2.13642832    -0.23655324     0.08818404
H     -0.06539596    -3.79984285     0.00237851
H      2.12271005    -2.61384983    -0.13517304
H      3.10746513    -0.48804362    -0.19183557
      14
Molecule       4982 -1421.68294295   NC1=CN=CN=C1N
N      0.03066604     1.43030910     0.08295016
C     -0.00344151     0.02541538     0.01653977
C     -1.15476144    -0.74073247     0.06311857
N     -1.15023481    -2.08268677     0.03905659
C      0.04695427    -2.64766265    -0.05029940
N      1.23058273    -2.02721807    -0.08590094
C      1.21028060    -0.69777993    -0.04036042
N      2.40841270    -0.01500236    -0.09700226
H      0.60811297     1.83702035    -0.64598136
H     -0.89287045     1.84455677     0.04739413
H     -2.12875337    -0.25540130     0.12285220
H      0.07595734    -3.73366674    -0.09013434
H      3.21065178    -0.61088730     0.05358655
H      2.43098395     0.84589204     0.43315825
      13
Molecule       4983 -1358.13066646   NC1=CN=CN=C1O
N     -0.04605211     1.43569652    -0.12048098
C     -0.03286870     0.04900131    -0.04412471
C     -1.16773647    -0.74948941     0.03940947
N     -1.13091314    -2.08987839     0.04842833
C      0.07064533    -2.64213326    -0.02311788
N      1.23821667    -1.98667137    -0.09676606
C      1.17689541    -0.67080725    -0.10625619
O      2.32484497     0.03868497    -0.17073509
H      0.81995344     1.87335690     0.15868750
H     -0.85367000     1.87949165     0.29217296
H     -2.15120707    -0.28607503     0.10066378
H      0.12486168    -3.72677025    -0.01943533
H      3.04341859    -0.60891676    -0.19303121
      14
Molecule       4984 -1471.76823873   NC1=NC=CC=C1O
N     -0.05053774     1.38892268    -0.13266554
C     -0.01859658     0.01155159    -0.05870911
N     -1.17181898    -0.64439266     0.02213840
C     -1.14712323    -1.98453387     0.03424101
C      0.01770204    -2.72955943    -0.02295013
C      1.23497349    -2.04103594    -0.09324998
C      1.22535787    -0.66169965    -0.11274665
O      2.34289326     0.12800540    -0.17254878
H      0.78837138     1.86700735     0.15595623
H     -0.91534703     1.79628155     0.18896929
H     -2.11533771    -2.47411681     0.09725940
H     -0.01012707    -3.81232197    -0.00708882
H      2.17941848    -2.57839531    -0.13204454
H      3.12713925    -0.43033264    -0.17934626
      14
Molecule       4985 -1422.06572373   NC1=NC=CN=C1N
N     -0.00002855     1.39636872     0.09318649
C     -0.00439369     0.00561886     0.03009902
N     -1.15296957    -0.64265166     0.08642383
C     -1.09838657    -1.98697116     0.04857453
C      0.10044172    -2.66132245    -0.06564495
N      1.27786358    -2.01010541    -0.10016683
C      1.23569759    -0.69202252    -0.04055392
N      2.42222667     0.03372913    -0.10007443
H      0.66379150     1.83124515    -0.53602915
H     -0.93139111     1.77842818    -0.01182631
H     -2.04445118    -2.51698259     0.09989560
H      0.13856431    -3.74493469    -0.11966071
H      3.23210107    -0.56421869     0.00473001
H      2.44836028     0.82544798     0.53093457
      13
Molecule       4986 -1358.93513360   NC1=NC=CN=C1O
N     -0.06480274     1.39901374    -0.11339769
C     -0.03757006     0.02724077    -0.04733928
N     -1.17097243    -0.65104719     0.02966989
C     -1.08697983    -1.99446130     0.03057524
C      0.12110934    -2.65560775    -0.03306507
N      1.28437579    -1.97143991    -0.09569945
C      1.20349238    -0.66732184    -0.10419440
O      2.33349790     0.08003070    -0.15735795
H      0.77938022     1.88042770     0.15145512
H     -0.93009454     1.82267949     0.18442907
H     -2.02411517    -2.53948823     0.08952633
H      0.18561288    -3.73819697    -0.02970311
H      3.07235800    -0.54411377    -0.17592033
      13
Molecule       4987 -1355.81954908   NC1=NC=NC=C1O
N     -0.05294322     1.37486475    -0.11407801
C     -0.01700406     0.01236156    -0.05355845
N     -1.16304274    -0.66289774     0.02422060
C     -1.08195992    -1.99698749     0.03547252
N      0.01663672    -2.73825026    -0.01405732
C      1.16984634    -2.04929889    -0.08295941
C      1.21815947    -0.67340487    -0.10702885
O      2.35367732     0.08517212    -0.17091043
H      0.79519666     1.87787614     0.08561958
H     -0.92495960     1.80771995     0.14374478
H     -2.02805502    -2.52920095     0.09547905
H      2.09178844    -2.63084579    -0.11900539
H      3.12458607    -0.49254332    -0.18275561
      14
Molecule       4988 -1521.64206382   OC1=CC=CC=C1O
O      0.07775678     1.37228956    -0.08622581
C      0.06189133     0.01258138    -0.05844300
C     -0.02193904    -0.71020994    -1.24152155
C     -0.03825978    -2.10481978    -1.21118657
C      0.02921187    -2.78132617     0.00167020
C      0.11372788    -2.06006061     1.19427326
C      0.12990232    -0.67318907     1.16413660
O      0.21050913     0.12816181     2.27769120
H      0.14043350     1.68038390     0.82664354
H     -0.07360895    -0.16412345    -2.17667223
H     -0.10400237    -2.65785497    -2.14155813
H      0.01685425    -3.86488341     0.03020538
H      0.16709469    -2.57589386     2.14965191
H      0.25356876    -0.41860115     3.06763544
      13
Molecule       4989 -1409.98993150   OC1=CC=CN=C1O
O      0.06847170     1.38613876    -0.10595351
C      0.05526407     0.02902791    -0.07623177
C     -0.02228754    -0.71738018    -1.23831316
C     -0.03188806    -2.11272884    -1.14577007
C      0.03636676    -2.70189781     0.10597346
N      0.11184779    -1.98669847     1.24125726
C      0.12014059    -0.67601233     1.13954113
O      0.19575449     0.07926433     2.26942736
H      0.12400503     1.69807515     0.80612912
H     -0.07387596    -0.20616366    -2.19304180
H     -0.09185621    -2.72428260    -2.03825950
H      0.03139579    -3.78132679     0.22077397
H      0.23157391    -0.53914389     3.01135222
      13
Molecule       4990 -1402.55206177   OC1=CC=NC=C1O
O      0.08072074     1.36784403    -0.08590216
C      0.06255914     0.01708042    -0.05851781
C     -0.02331495    -0.72372687    -1.22960600
C     -0.03819313    -2.11390936    -1.13940565
N      0.02534835    -2.78928195     0.00924215
C      0.10808041    -2.06821822     1.13172110
C      0.12997681    -0.68181098     1.15495601
O      0.21358613     0.08835962     2.28565685
H      0.14491925     1.68129631     0.82595346
H     -0.07686699    -0.21595647    -2.18534882
H     -0.10488214    -2.71094725    -2.04511059
H      0.15971915    -2.62171979     2.07010205
H      0.25524454    -0.47726747     3.06333657
      12
Molecule       4991 -1291.81170072   OC1=CN=CN=C1O
O      0.07432672     1.38327530    -0.11536851
C      0.05829495     0.02921773    -0.06469013
C     -0.02941208    -0.74466065    -1.20910863
N     -0.04681123    -2.08610113    -1.17263287
C      0.02523501    -2.64327263     0.02784388
N      0.11319651    -1.99909452     1.20041041
C      0.12859320    -0.68301125     1.14279067
O      0.21602959     0.03866324     2.28219406
H      0.14267098     1.71672057     0.78792913
H     -0.08715282    -0.26253102    -2.18144151
H      0.01241835    -3.72821481     0.07481748
H      0.25632930    -0.59286222     3.01395083
      12
Molecule       4992 -1292.44046520   OC1=NC=CN=C1O
O      0.09922149     1.36973908     0.04123945
C      0.07642698     0.02554964     0.00558068
N      0.04077293    -0.59938282    -1.14808791
C      0.01919878    -1.94680940    -1.12691414
C      0.03398791    -2.64435689     0.06201932
N      0.07058329    -2.00517517     1.24801250
C      0.09165738    -0.69292519     1.23018420
O      0.12838717    -0.00570484     2.38561301
H      0.08369874     1.66383216    -0.88076104
H     -0.01024118    -2.45322888    -2.08583479
H      0.01680382    -3.72873485     0.08819926
H      0.13315825    -0.66712508     3.09223704
      15
Molecule       4993 -1595.18429106   CC1=CC=CNC1=O
C     -0.02566293     1.51707417     0.01224453
C     -0.00436099     0.01843209    -0.03695009
C     -0.04280144    -0.70836556    -1.19188427
C     -0.02076219    -2.13312816    -1.19895487
C      0.04082178    -2.78035326    -0.00660417
N      0.07960655    -2.06569110     1.15316717
C      0.06197818    -0.66519887     1.25130352
O      0.10097870    -0.12573992     2.34815305
H      0.86574365     1.90118286     0.52012785
H     -0.07601227     1.94782082    -0.99085199
H     -0.88118788     1.87384023     0.59608944
H     -0.09203991    -0.18349455    -2.14246283
H     -0.05193465    -2.69112804    -2.12460432
H      0.06206202    -3.85846720     0.09462768
H      0.12562887    -2.53872939     2.04507315
      15
Molecule       4994 -1569.46142290   CC1=CC=COC1=N
C     -0.02188200     1.52311439     0.03916311
C     -0.04054581     0.02460631     0.02233795
C     -1.16598996    -0.71925131     0.13524800
C     -1.11363687    -2.15615984     0.11146064
C      0.08511291    -2.74324268    -0.02605639
O      1.23439674    -2.04266892    -0.14208774
C      1.24881780    -0.64723334    -0.12648149
N      2.35043326    -0.02220896    -0.23871319
H      0.60804187     1.89314272     0.85476773
H      0.41945937     1.91509182    -0.88304619
H     -1.03131732     1.92613922     0.15386074
H     -2.12707851    -0.22651664     0.24595851
H     -2.00686841    -2.75940379     0.20087938
H      0.26593004    -3.81037286    -0.05899186
H      3.12859167    -0.67517522    -0.33159885
      14
Molecule       4995 -1520.14168868   CC1=CC=COC1=O
C     -0.02871506     1.52373846    -0.00340094
C     -0.05611511     0.02390400     0.00225797
C     -1.17879587    -0.72488756    -0.15125185
C     -1.12693168    -2.15392512    -0.13503405
C      0.07292883    -2.74020964     0.03763555
O      1.20865355    -2.04059415     0.19323034
C      1.23217325    -0.63754202     0.18851828
O      2.29781421    -0.09931082     0.33657740
H      0.62657623     1.89735196    -0.79737680
H     -1.03064495     1.93496132    -0.14832458
H      0.38105036     1.90845056     0.93646153
H     -2.13678600    -0.23141303    -0.28958555
H     -2.01583264    -2.75783078    -0.25628270
H      0.24915959    -3.80879561     0.06906453
      14
Molecule       4996 -1479.91707669   CC1=CN=CNC1=O
C     -0.02350125     1.51688182     0.00488448
C     -0.00599651     0.01877144    -0.02033374
C     -0.05630934    -0.72576627    -1.16085073
N     -0.04257971    -2.09941417    -1.22293578
C      0.02443263    -2.70994041    -0.08388964
N      0.07937267    -2.07266734     1.11252699
C      0.06965195    -0.66978704     1.26018546
O      0.12151475    -0.16248092     2.36597601
H      0.87412505     1.90717418     0.49641968
H     -0.08086353     1.92895223    -1.00550178
H     -0.87515172     1.88534832     0.58677822
H     -0.11325377    -0.22829059    -2.12623335
H      0.04028671    -3.79633929    -0.04730222
H      0.13147085    -2.59784107     1.97596988
      13
Molecule       4998 -1406.03975940   CC1=CN=COC1=O
C     -0.02729633     1.52131561     0.00131718
C     -0.00578576     0.02319117    -0.03349861
C     -0.05167754    -0.71988644    -1.16674224
N     -0.03166626    -2.10116075    -1.19740087
C      0.03467842    -2.67809739    -0.05730595
O      0.08635573    -2.07902730     1.13941470
C      0.06998952    -0.66975197     1.24399769
O      0.11893973    -0.18941707     2.34093564
H      0.87042185     1.91140579     0.49222131
H     -0.08629168     1.93569440    -1.00787866
H     -0.88075472     1.88415951     0.58352467
H     -0.10872445    -0.23901517    -2.13955546
H      0.05732807    -3.75977012     0.03570417
      14
Molecule       4999 -1473.06530080   CC1=NC=CNC1=O
C     -0.03128535     1.49872678    -0.00493236
C     -0.00903702     0.00162325    -0.03644939
N     -0.04200688    -0.63461407    -1.17118607
C     -0.02074686    -2.00592594    -1.18046574
C      0.03404868    -2.72864971    -0.03448505
N      0.06879658    -2.06658455     1.15957171
C      0.05127904    -0.67726434     1.27579081
O      0.08390727    -0.12369460     2.36159620
H      0.85827152     1.88464139     0.50508284
H     -0.07754545     1.89157334    -1.02086815
H     -0.88930533     1.85723654     0.57434577
H     -0.04971432    -2.49137416    -2.14761360
H      0.05245499    -3.81073057     0.00061026
H      0.10993292    -2.57144408     2.03468733
      14
Molecule       5000 -1448.09481650   CC1=NC=COC1=N
C      0.08694663     1.47285807     0.02600174
C      0.00224227    -0.02099794    -0.01286265
N     -0.12747262    -0.63772588    -1.13978069
C     -0.20145243    -2.02369309    -1.12191892
C     -0.14210935    -2.72160456     0.01987155
O     -0.00622264    -2.11065579     1.22292886
C      0.07419626    -0.72979118     1.28318521
N      0.20163364    -0.12291828     2.38987406
H      1.02336888     1.79068827     0.49597364
H      0.02163961     1.86820303    -0.98802328
H     -0.71634755     1.88548217     0.64504768
H     -0.31002880    -2.52311889    -2.07603797
H     -0.19304478    -3.79883291     0.11086743
H      0.23205921    -0.78290947     3.16822698
      13
Molecule       5001 -1397.28223725   CC1=NC=COC1=O
C     -0.03316241     1.50430837    -0.00832110
C     -0.00962036     0.00799761    -0.05168654
N     -0.04480535    -0.62570914    -1.17969070
C     -0.02066318    -2.00463615    -1.15647775
C      0.03769091    -2.69161722    -0.00242749
O      0.07573534    -2.06628847     1.19229762
C      0.05544735    -0.68032448     1.25885525
O      0.08972427    -0.14812881     2.33444340
H      0.85827141     1.88690804     0.50041312
H     -0.08238798     1.90078191    -1.02267852
H     -0.89113744     1.85732238     0.57396263
H     -0.05075833    -2.51723201    -2.10947686
H      0.05957207    -3.77022060     0.09147313
      14
Molecule       5002 -1478.85407565   NC1=CC=CNC1=O
N      0.01054778     1.38999545     0.13177615
C     -0.06404193     0.01789984     0.04451993
C     -1.21177677    -0.73126887     0.01994448
C     -1.15848987    -2.15351335    -0.01148642
C      0.04620143    -2.77681007    -0.02076540
N      1.19357461    -2.02038169    -0.00682302
C      1.24772679    -0.63807073     0.01470536
O      2.31398207    -0.02747637    -0.00070571
H      0.93133047     1.74360354    -0.09314721
H     -0.76139625     1.92437643    -0.23276647
H     -2.17769217    -0.23476877     0.03105085
H     -2.06950892    -2.73697516    -0.02448339
H      0.18164583    -3.84946807    -0.03983027
H      2.09883750    -2.46825962    -0.03060965
      13
Molecule       5004 -1403.34711627   NC1=CC=COC1=O
N      0.00469207     1.39442358     0.12762107
C     -0.07683449     0.02446991     0.03954750
C     -1.21803226    -0.72312518     0.01596811
C     -1.13187829    -2.14895889    -0.01217973
C      0.07780705    -2.73590006    -0.01944617
O      1.22677853    -2.01127495    -0.01044580
C      1.23340170    -0.64051274     0.00838927
O      2.29003326    -0.05191349    -0.01034788
H      0.91705819     1.76133507    -0.10393273
H     -0.77968118     1.93295665    -0.20238295
H     -2.19016292    -0.24054938     0.02602521
H     -2.02437055    -2.76077890    -0.02462183
H      0.27608972    -3.79841032    -0.03535592
      13
Molecule       5005 -1362.66755992   NC1=CN=CNC1=O
N      0.00613453     1.38899769     0.13303021
C     -0.04984596     0.01702816     0.04379939
C     -1.18265004    -0.75295391     0.01419983
N     -1.18161495    -2.12503429    -0.01443784
C     -0.03169314    -2.71031713    -0.01996380
N      1.15513459    -2.02850322    -0.00651202
C      1.25513686    -0.64231537     0.01524587
O      2.33119805    -0.06094971     0.00000793
H      0.91469643     1.76399477    -0.10390919
H     -0.78035320     1.91216702    -0.21703811
H     -2.16395964    -0.28562789     0.01705664
H      0.04166773    -3.79322201    -0.03677722
H      2.03538251    -2.52654834    -0.02820677
      12
Molecule       5007 -1288.43883732   NC1=CN=COC1=O
N      0.00117428     1.39261294     0.13085787
C     -0.06309440     0.02340973     0.03992851
C     -1.18906423    -0.74517138     0.01111002
N     -1.15137797    -2.12335420    -0.01500402
C     -0.00226034    -2.67453150    -0.01988515
O      1.18838658    -2.02344195    -0.01191732
C      1.24016325    -0.64483685     0.00812502
O      2.30750738    -0.08607388    -0.01177933
H      0.90247026     1.77907456    -0.11047274
H     -0.79638502     1.92197456    -0.18258386
H     -2.17837839    -0.29784481     0.01362203
H      0.13666659    -3.74899769    -0.03309776
      13
Molecule       5008 -1363.00076745   NC1=NC=CNC1=O
N      0.01650285     1.32634465     0.08980851
C     -0.04340800    -0.02504140     0.03262611
N     -1.17936978    -0.66788563     0.01978773
C     -1.13938964    -2.03841059    -0.00107451
C      0.01596044    -2.74241316    -0.01661880
N      1.20947154    -2.04490248    -0.01602182
C      1.29305040    -0.67464477     0.00278356
O      2.35018946    -0.05628965    -0.01244541
H      0.92092685     1.74706169    -0.04907549
H     -0.82404900     1.86045485    -0.04501987
H     -2.09473183    -2.54917261    -0.00476950
H      0.07967275    -3.82118402    -0.03183720
H      2.09397016    -2.53286170    -0.03869509
      13
Molecule       5009 -1338.79333466   NC1=NC=COC1=N
N      0.03512148     1.30922537    -0.08487109
C     -0.02927698    -0.03610632    -0.00686903
N     -1.16069300    -0.66613305     0.08809294
C     -1.09152685    -2.04386193     0.18529528
C      0.06287654    -2.72209563     0.18127555
O      1.26747967    -2.06925070     0.07338130
C      1.29366020    -0.71378329    -0.03075372
N      2.36871309    -0.04480082    -0.14686128
H      0.93539482     1.73241505    -0.23747503
H     -0.81607958     1.83830054    -0.15668077
H     -2.03336475    -2.57288721     0.26839729
H      0.18845364    -3.79198553     0.25561968
H      3.18764146    -0.65270180    -0.15159664
      12
Molecule       5010 -1287.30116265   NC1=NC=COC1=O
N      0.01077973     1.31351150    -0.09694351
C     -0.05377866    -0.03177079    -0.00932136
N     -1.18159919    -0.67375325     0.06536996
C     -1.10007920    -2.04553739     0.16428439
C      0.06559065    -2.71004061     0.18196344
O      1.25866798    -2.04215175     0.09805587
C      1.28478971    -0.68962591    -0.00302123
O      2.33000389    -0.09271714    -0.08360671
H      0.91386638     1.74260637    -0.20405352
H     -0.83537177     1.85136887    -0.16111876
H     -2.03657855    -2.58632892     0.22950748
H      0.20072374    -3.77892104     0.25813085
      12
Molecule       5012 -1338.67348035   OC1=CC=COC1=O
O      0.00084316     1.36059583     0.00780451
C     -0.05983228     0.01844210     0.00118423
C     -1.21211255    -0.69738998     0.00437065
C     -1.13136978    -2.12650386    -0.00373844
C      0.07457712    -2.72249686    -0.01441172
O      1.23442039    -2.01382813    -0.01764589
C      1.24068285    -0.64780346    -0.00988700
O      2.28820541    -0.03670458    -0.01434254
H      0.95094188     1.57395136     0.00344566
H     -2.17020924    -0.19107943     0.01283997
H     -2.02638363    -2.73445746    -0.00157564
H      0.26057710    -3.78725981    -0.02140747
      11
Molecule       5015 -1216.69567973   OC1=CN=COC1=O
O     -0.04695396     1.35939002     0.01044865
C      0.05008362     0.01345335     0.00262116
C      1.19830723    -0.70962106    -0.00836248
N      1.22147879    -2.09006332    -0.01569355
C      0.08622272    -2.67379764    -0.01149913
O     -1.11798769    -2.07035831    -0.00084237
C     -1.24208510    -0.67472092     0.00682865
O     -2.33296121    -0.18661882     0.01700358
H      0.83742632     1.74457038     0.00714527
H      2.16864616    -0.21849430    -0.01179788
H     -0.00934281    -3.75408862    -0.01641106
      12
Molecule       5017 -1268.42003024   OC1=NC=COC1=N
O     -0.07128529     1.28523680     0.17232898
C      0.01192818    -0.04074877     0.03974013
N      1.15232122    -0.61972878    -0.07977769
C      1.15152166    -2.00201986    -0.21307090
C      0.01605202    -2.70956157    -0.21793069
O     -1.20129129    -2.10673547    -0.09181257
C     -1.29296807    -0.73840274     0.04530406
N     -2.40011074    -0.13851558     0.16501183
H      0.84001868     1.61449832     0.15321904
H      2.11385882    -2.48637120    -0.31352134
H     -0.06864498    -3.78255241    -0.31670833
H     -3.17399263    -0.80480900     0.14395282
      11
Molecule       5018 -1217.27110591   OC1=NC=COC1=O
O     -0.05293053     1.28857707     0.15946252
C      0.03374490    -0.03813836     0.03289528
N      1.17212579    -0.62955899    -0.06032113
C      1.16411621    -2.00556462    -0.18833075
C      0.01886795    -2.70348618    -0.21509197
O     -1.18883334    -2.08763921    -0.11727462
C     -1.28807331    -0.72045960     0.01352951
O     -2.36029522    -0.19649416     0.09818301
H      0.85548176     1.62580621     0.16050034
H      2.12366863    -2.49953394    -0.26648210
H     -0.07206212    -3.77649779    -0.31209048
      15
Molecule       5019 -1585.29536933   CC1=CNC=CC1=O
C     -0.02880703     1.51035542     0.01691212
C     -0.00516081     0.01200007    -0.01969047
C     -0.03586176    -0.68950976    -1.17886180
N     -0.01378513    -2.06239094    -1.19933740
C      0.04064569    -2.77854222    -0.03679004
C      0.07414721    -2.15348547     1.16354320
C      0.05389051    -0.69718114     1.27247218
O      0.08309664    -0.09555126     2.34458997
H      0.85838047     1.89327419     0.53215754
H     -0.07327419     1.94426692    -0.98600538
H     -0.88759979     1.86412571     0.59701323
H     -0.07941950    -0.21348702    -2.15227161
H     -0.03817393    -2.54411397    -2.08152522
H      0.05444233    -3.85624931    -0.14975122
H      0.11724049    -2.72967381     2.07950639
      14
Molecule       5021 -1470.66758712   CC1=CNC=NC1=O
C     -0.02510171     1.51576753    -0.00663924
C     -0.04388550     0.01875673     0.00339996
C     -1.16839972    -0.70978189    -0.15150197
N     -1.10907600    -2.08733674    -0.13113602
C      0.09413369    -2.70316240     0.04639501
N      1.21687922    -2.09773571     0.20204766
C      1.24424163    -0.68465986     0.19372650
O      2.28792945    -0.07602591     0.33779773
H      0.63674187     1.88224987    -0.79802480
H     -1.02438054     1.93528187    -0.15357846
H      0.38853083     1.89700754     0.93262899
H     -2.15232586    -0.27826455    -0.29607164
H     -1.94475549    -2.63676349    -0.24790478
H      0.05502334    -3.79195511     0.04982095
      14
Molecule       5022 -1510.60793731   CC1=COC=CC1=O
C     -0.02900976     1.50696302     0.00690780
C     -0.00636580     0.00844419    -0.01139748
C     -0.03993523    -0.69997692    -1.15468518
O     -0.02141888    -2.05569253    -1.22248589
C      0.03463495    -2.74395023    -0.06247020
C      0.07267226    -2.15954283     1.14572657
C      0.05515546    -0.70264611     1.28088502
O      0.08794878    -0.11551548     2.35461622
H      0.86147880     1.89370257     0.51263340
H     -0.07611247     1.92652984    -1.00137982
H     -0.88758997     1.86633746     0.58306324
H     -0.08547717    -0.26717515    -2.14689754
H      0.04434448    -3.81190501    -0.24205026
H      0.11717143    -2.76574531     2.04206947
      13
Molecule       5024 -1397.38703133   CC1=COC=NC1=O
C     -0.03057729     1.51111072     0.00068277
C     -0.00738706     0.01431484    -0.02746381
C     -0.04222522    -0.70000891    -1.16180803
O     -0.02062634    -2.06274637    -1.18030702
C      0.03888483    -2.67822061     0.02354550
N      0.07680815    -2.13157617     1.16900577
C      0.05710208    -0.71470626     1.25536148
O      0.09179364    -0.15166756     2.32742310
H      0.86212376     1.89460932     0.50465868
H     -0.08142196     1.93484187    -1.00573674
H     -0.88789540     1.86588677     0.58123264
H     -0.09008662    -0.29211020    -2.16412423
H      0.05122214    -3.75702816    -0.10640574
      14
Molecule       5025 -1468.19833736   NC1=CNC=CC1=O
N      0.01002188     1.39130245     0.14394660
C     -0.05879002     0.01618001     0.05259351
C     -1.20716930    -0.71602880     0.03108312
N     -1.16108494    -2.09489830    -0.00761483
C      0.01655065    -2.76611691    -0.02206356
C      1.20398646    -2.09816505    -0.00828776
C      1.26022147    -0.65640862     0.01914662
O      2.29427738     0.01970723     0.00496199
H      0.95257244     1.70510672    -0.06405001
H     -0.72212252     1.92715454    -0.29480169
H     -2.19732001    -0.27802623     0.04837004
H     -2.02573303    -2.60768612    -0.02045426
H     -0.05564318    -3.84666405    -0.04874825
H      2.13773226    -2.64554112    -0.03236374
      13
Molecule       5027 -1353.96337607   NC1=CNC=NC1=O
N      0.00883699     1.39156272     0.14014603
C     -0.07579781     0.02477426     0.04821352
C     -1.21524083    -0.71207990     0.02411375
N     -1.11118851    -2.09440026    -0.01079115
C      0.10064640    -2.68958214    -0.02100347
N      1.23435042    -2.06218970    -0.01344778
C      1.23845368    -0.67314635     0.00807549
O      2.26766031    -0.01254871    -0.01401062
H      0.94522514     1.71562644    -0.07127665
H     -0.74476921     1.94812774    -0.22973278
H     -2.21713918    -0.30330882     0.03735000
H     -1.94606136    -2.65716520    -0.02542334
H      0.08486445    -3.77751864    -0.03989714
      13
Molecule       5028 -1392.79428953   NC1=COC=CC1=O
N      0.02462190     1.37158240     0.13916805
C     -0.03755213    -0.00163271     0.04821902
C     -1.17194101    -0.74068972     0.02146734
O     -1.17379066    -2.10461918    -0.01323860
C     -0.00166360    -2.74933993    -0.01805112
C      1.19458348    -2.12553315    -0.00230164
C      1.27898390    -0.67983690     0.01823488
O      2.31839146    -0.02467779     0.00052565
H      0.95606843     1.70585507    -0.07939321
H     -0.72627144     1.90641002    -0.26725293
H     -2.17927824    -0.34673379     0.02906327
H     -0.14053637    -3.82327339    -0.04003567
H      2.10962995    -2.70394086    -0.01836112
      13
Molecule       5029 -1334.66683239   NC1=COC=NC1=N
N      0.04617479     1.38360691     0.01735453
C     -0.02277744     0.01031315     0.03070563
C     -1.15283144    -0.72297118     0.09495337
O     -1.12101216    -2.09897770     0.16963655
C      0.08580944    -2.67861103     0.17756289
N      1.22200860    -2.10239251     0.10656505
C      1.26658751    -0.70513324     0.00806668
N      2.34627195    -0.02811848    -0.10956696
H      0.95665138     1.71401634    -0.27713923
H     -0.74105608     1.89047018    -0.35513270
H     -2.16450312    -0.34395583     0.10580495
H     -0.00249452    -3.75827773     0.25293010
H      3.14791166    -0.65970794    -0.11859901
      12
Molecule       5030 -1279.73590849   NC1=COC=NC1=O
N      0.01961717     1.37502442     0.13723180
C     -0.05262489     0.00770664     0.04391185
C     -1.17760725    -0.73895157     0.01201713
O     -1.12348837    -2.10868245    -0.01970894
C      0.08692102    -2.67750227    -0.01691846
N      1.22157506    -2.08908256    -0.00586145
C      1.25597207    -0.69087149     0.00697977
O      2.29498661    -0.05864734    -0.02157549
H      0.94390360     1.72055228    -0.08756088
H     -0.74865259     1.92292196    -0.21526766
H     -2.19587072    -0.37590649     0.01430735
H      0.00374010    -3.76040043    -0.02921289
      13
Molecule       5031 -1394.69752574   OC1=CNC=CC1=O
O     -0.05265153     1.35880853     0.01134453
C      0.02962443     0.00565752     0.00290272
C      1.20402296    -0.67707796    -0.00836146
N      1.22600275    -2.05543803    -0.01661280
C      0.06884554    -2.77122946    -0.01365062
C     -1.13735029    -2.14932544    -0.00254487
C     -1.27281742    -0.69880761     0.00682997
O     -2.34146774    -0.10025549     0.01690834
H      0.83266500     1.73913700     0.00804809
H      2.17231467    -0.18888252    -0.01148627
H      2.11151340    -2.53076271    -0.02477980
H      0.18252285    -3.84862368    -0.02068778
H     -2.04963686    -2.73255572    -0.00034676
      12
Molecule       5033 -1290.93444248   OC1=CNC=NC1=O
O      0.02135812     1.35388700     0.00739797
C     -0.05354652     0.01878300     0.00107640
C     -1.20709416    -0.68499906     0.00468950
N     -1.11015429    -2.06804893    -0.00294162
C      0.09690604    -2.67659731    -0.01356354
N      1.24149011    -2.06567977    -0.01759329
C      1.24545589    -0.68117280    -0.01056788
O      2.26253356     0.00665215    -0.01345879
H      0.98989805     1.51448625     0.00219292
H     -2.19683050    -0.25082891     0.01306584
H     -1.94896952    -2.62603354    -0.00055342
H      0.06729891    -3.76400995    -0.01891197
      12
Molecule       5035 -1319.73712711   OC1=COC=CC1=O
O     -0.04497871     1.35288530     0.01054913
C      0.02712994     0.00242830     0.00285528
C      1.18504013    -0.69258849    -0.00802155
O      1.24944478    -2.05190226    -0.01572347
C      0.09244707    -2.73737988    -0.01226347
C     -1.11900748    -2.15376971    -0.00164929
C     -1.27603905    -0.70144698     0.00711927
O     -2.34618001    -0.11654806     0.01688054
H      0.84212799     1.73051678     0.00705802
H      2.17348084    -0.24868670    -0.01173688
H      0.26973778    -3.80562407    -0.01909584
H     -2.01382683    -2.76359536     0.00059992
      15
Molecule       5036 -1588.91107889   CN1C=CC=CC1=O
C     -0.01026277     1.45160399     0.00582280
N      0.00606952    -0.00719299    -0.03035933
C     -0.09788969    -0.68649484    -1.20526834
C     -0.08404070    -2.04725304    -1.25390294
C      0.04342716    -2.75896851    -0.03169941
C      0.14857066    -2.09541964     1.15320112
C      0.13622258    -0.65090414     1.22902211
O      0.22471752     0.02786764     2.24295571
H      0.91310383     1.82428698     0.45529393
H     -0.11407763     1.83501852    -1.00986196
H     -0.83972203     1.80032564     0.62540505
H     -0.19188348    -0.07323977    -2.09396935
H     -0.16867002    -2.55632673    -2.20402485
H      0.05677478    -3.84474078    -0.04663591
H      0.24679787    -2.61300644     2.09936376
      14
Molecule       5037 -1470.71151278   CN1C=CC=NC1=O
C     -0.03137817     1.45430698     0.00015969
N     -0.04646881    -0.00457684     0.00662699
C     -1.18654086    -0.70869841    -0.15263186
C     -1.16752483    -2.07249651    -0.14158292
C      0.10040883    -2.67586992     0.04409096
N      1.22371018    -2.02836657     0.20128160
C      1.22206065    -0.64708440     0.19247029
O      2.20505818     0.05064771     0.32906416
H      0.62038857     1.81448678    -0.79879521
H     -1.04758273     1.82333290    -0.14768295
H      0.37050040     1.82494978     0.94566696
H     -2.09376512    -0.12884351    -0.28632895
H     -2.07055972    -2.65200493    -0.26762790
H      0.16956672    -3.76427638     0.06076351
      14
Molecule       5038 -1465.31869641   CN1C=CN=CC1=O
C     -0.01053777     1.45838362     0.00833702
N      0.00635995     0.00003931    -0.02882764
C     -0.10032311    -0.69667174    -1.19513850
C     -0.08095832    -2.05676096    -1.19351063
N      0.04483827    -2.77236154    -0.03549875
C      0.14696509    -2.11412279     1.07972516
C      0.13930618    -0.65818667     1.20883493
O      0.23426861    -0.02587461     2.24867016
H      0.91499821     1.82836980     0.45574389
H     -0.11737406     1.84200821    -1.00662835
H     -0.83928074     1.80356114     0.63099983
H     -0.19912789    -0.11064669    -2.10131520
H     -0.16537676    -2.61461885    -2.11735200
H      0.24779785    -2.66659019     2.01087339
      14
Molecule       5039 -1474.13959701   CN1C=NC=CC1=O
C     -0.00722798     1.44833645     0.00380111
N     -0.00498138    -0.01110741    -0.01831396
C     -0.14437697    -0.70615000    -1.17435690
N     -0.15369038    -1.99958639    -1.28184368
C     -0.00754629    -2.69036225    -0.10698028
C      0.14002029    -2.10494550     1.11055956
C      0.15091413    -0.66676373     1.23800482
O      0.27290178    -0.00462375     2.25309862
H      0.93134850     1.81436543     0.42530404
H     -0.13216962     1.82157605    -1.01352090
H     -0.82011336     1.80845545     0.63792664
H     -0.25642892    -0.10014274    -2.07075696
H     -0.01593304    -3.77263790    -0.20378789
H      0.25341474    -2.68139302     2.01976423
      13
Molecule       5041 -1357.95245377   CN1C=NC=NC1=O
C     -0.01725401     1.45256903     0.00054040
N      0.00162211    -0.00569882    -0.03049025
C     -0.10093082    -0.70551931    -1.17343373
N     -0.08939148    -2.00631406    -1.24166697
C      0.04035322    -2.61912267    -0.02609099
N      0.14808606    -2.06636914     1.14648263
C      0.13551477    -0.68772364     1.22633039
O      0.22546174    -0.03414029     2.23847105
H      0.90772567     1.82375345     0.44629494
H     -0.12260568     1.83086294    -1.01774723
H     -0.84907849     1.79750311     0.61798369
H     -0.20052454    -0.12146397    -2.08677397
H      0.05194187    -3.70737884    -0.06081555
      13
Molecule       5042 -1373.46950792   N=C1C=CC=NC=N1
N     -0.09649227     1.16327545    -0.58103785
C     -0.02936907     0.02167064    -0.01861201
C     -1.28445409    -0.67344646     0.33394251
C     -1.48593320    -1.99387894     0.16513007
C     -0.50648699    -2.91682839    -0.37924058
N      0.78033908    -2.84467993    -0.36384467
C      1.45168713    -1.80776463     0.26932995
N      1.16905615    -0.56801819     0.41227535
H      0.84929975     1.52468919    -0.73104604
H     -2.09724376    -0.03680485     0.67159681
H     -2.47479854    -2.40527260     0.34967557
H     -0.91958479    -3.81188611    -0.85177367
H      2.41712704    -2.13105915     0.66220533
      13
Molecule       5043 -1368.56050134   N=C1C=CN=CC=N1
N     -0.00186485     1.16596911     0.57618229
C     -0.02581334     0.02354408     0.01369825
C     -1.30447706    -0.66344784    -0.22520539
C     -1.51511749    -1.98524296    -0.06298412
N     -0.63630789    -2.94956196     0.39698712
C      0.64248851    -2.85756391     0.30622680
C      1.42480360    -1.80818280    -0.35617000
N      1.13218283    -0.57513006    -0.52848312
H      0.95931505     1.51708378     0.59974457
H     -2.14365728    -0.02551736    -0.48562399
H     -2.51923502    -2.37231687    -0.21691609
H      1.21948485    -3.70445191     0.68486114
H      2.38095244    -2.14455529    -0.76885615
      13
Molecule       5044 -1369.20809111   N=C1C=CN=CN=C1
N      0.04159355     1.22706432     0.61961998
C      0.01077509     0.03762803     0.14468293
C     -1.25167874    -0.65498201    -0.09638686
C     -1.43475754    -1.99763327    -0.13338858
N     -0.56473215    -3.00296928     0.21461685
C      0.71882687    -2.88266655     0.22525858
N      1.52262516    -1.90007694    -0.30922326
C      1.20915004    -0.66371973    -0.39984141
H      0.99878765     1.59119441     0.62293454
H     -2.10955488    -0.00974635    -0.26289083
H     -2.43433521    -2.36259112    -0.35926678
H      1.28485173    -3.73068930     0.60871483
H      1.91175442    -0.01715244    -0.93596909
      13
Molecule       5045 -1372.57154187   N=C1C=NC=CC=N1
N     -0.11911310     1.02837447    -0.73714787
C     -0.02036625    -0.01202898    -0.01354402
C     -1.26396893    -0.69147733     0.46149247
N     -1.54944175    -1.92052851     0.25668807
C     -0.68982695    -2.83087733    -0.30654021
C      0.66599451    -2.84685061    -0.20517213
C      1.45521206    -1.79499230     0.38373460
N      1.16364182    -0.54279326     0.49802325
H      0.81484166     1.38369748    -0.96231581
H     -1.97800798    -0.08366664     1.01817664
H     -1.19403178    -3.68322404    -0.75514443
H      1.18950911    -3.75285849    -0.49631436
H      2.43122768    -2.08747996     0.77748430
      13
Molecule       5046 -1365.69529311   N=C1C=NC=CN=C1
N     -0.07524155     1.17226957    -0.62627574
C     -0.00002218     0.00674434    -0.10499381
C      1.25487465    -0.65218919     0.33280164
N      1.56977711    -1.89521721     0.29027313
C      0.73105814    -2.89743077    -0.12910816
C     -0.62957338    -2.91602009    -0.15573604
N     -1.51618948    -1.94284489     0.23205468
C     -1.25174275    -0.68820373     0.27916828
H      0.86022636     1.56225805    -0.77742567
H      2.00477754     0.03101503     0.74254937
H      1.24545578    -3.82433369    -0.37003119
H     -1.10558562    -3.85737455    -0.41980473
H     -2.03639593    -0.02326942     0.64435591
      12
Molecule       5047 -1256.07942902   N=C1C=NC=NC=N1
N     -0.16609119     1.03797226     0.74036828
C     -0.02697296    -0.00364791     0.02940920
C     -1.23102451    -0.71929926    -0.49825887
N     -1.46650794    -1.95477890    -0.26800592
C     -0.57147786    -2.75999515     0.39895671
N      0.71525505    -2.79360718     0.29237189
C      1.41003702    -1.80598576    -0.37133916
N      1.16494711    -0.54462963    -0.45956706
H      0.75213714     1.40356268     1.00820806
H     -1.93319084    -0.16062677    -1.11865450
H     -1.04305000    -3.53964430     0.99617423
H      2.34426095    -2.15387360    -0.81182885
      13
Molecule       5048 -1372.85643117   N=C1N=CC=CC=N1
N     -0.05977553     0.93967728    -0.68902359
C     -0.01701840    -0.03654382     0.11493054
N      1.16981490    -0.55096094     0.68089117
C      1.50794274    -1.75932176     0.41198061
C      0.73423494    -2.76710045    -0.29744902
C     -0.61797220    -2.79793133    -0.33674779
C     -1.47265038    -1.82685314     0.33177892
N     -1.20935291    -0.60388257     0.60383320
H      0.88944222     1.25899573    -0.89103084
H      2.48192814    -2.08564970     0.78478541
H      1.29162600    -3.60956244    -0.69847620
H     -1.11243648    -3.66420820    -0.76844903
H     -2.44138315    -2.20299235     0.66987916
      12
Molecule       5049 -1251.37248049   N=C1N=CC=NC=N1
N     -0.12593620     0.99582481     0.60725041
C     -0.00872149    -0.01987383    -0.13485662
N     -1.16467628    -0.64794468    -0.66237002
C     -1.37819995    -1.86699041    -0.34854531
C     -0.48577137    -2.72121587     0.45359702
N      0.79921936    -2.68507586     0.45272998
C      1.49616974    -1.76543941    -0.33027126
N      1.20306084    -0.55478311    -0.62089604
H      0.79945588     1.34836262     0.85711018
H     -2.29862564    -2.33298519    -0.70972503
H     -0.95871513    -3.50668730     1.04808722
H      2.44931590    -2.15626539    -0.68578522
      14
Molecule       5050 -1558.15119223   O=C1C=CC=CC=C1
O      0.00339024    -0.09928075     0.00244938
C     -0.01327559     1.12874543     0.00934110
C     -1.30505098     1.83092212     0.03036754
C     -1.60232909     3.15408410     0.04086003
C     -0.73588493     4.29302813     0.03477316
C      0.62316196     4.31157277     0.01692722
C      1.52021494     3.19669093    -0.00013775
C      1.25897090     1.86590790    -0.00328096
H     -2.13506188     1.12879373     0.03806570
H     -2.66253214     3.39800278     0.05629650
H     -1.23807636     5.25661821     0.04601105
H      1.09900158     5.28850783     0.01532011
H      2.57340912     3.46944667    -0.01245285
H      2.10774308     1.18668634    -0.01761089
      13
Molecule       5051 -1438.08227541   O=C1C=CC=CC=N1
O      0.00358849     0.27301449    -0.94589467
C     -0.02199728     1.24146219    -0.21929885
C     -1.30230527     1.81426842     0.25563842
C     -1.60840435     3.12857851     0.19155046
C     -0.71980104     4.20203781    -0.16882494
C      0.63756097     4.17266629    -0.17219735
C      1.44466788     3.05178298     0.25306215
N      1.15471025     1.80059848     0.28398036
H     -2.06381467     1.08950349     0.52841098
H     -2.63508702     3.41943867     0.40026425
H     -1.19658766     5.15406193    -0.38826575
H      1.17374937     5.09488199    -0.37773291
H      2.43801996     3.31518352     0.62810633
      13
Molecule       5052 -1433.40105477   O=C1C=CC=CN=C1
O      0.03449799    -0.03518117    -0.37142272
C     -0.03016873     1.16085066    -0.12103825
C     -1.31630426     1.83525496     0.05330153
C     -1.57213386     3.16641415     0.11534788
C     -0.65695114     4.25766218     0.00502669
C      0.70310905     4.20968950    -0.04883490
N      1.55497285     3.14889743     0.10029182
C      1.24875191     1.89941880     0.10728774
H     -2.15000065     1.14128880     0.11943233
H     -2.61568838     3.45216004     0.22583039
H     -1.10029865     5.24898428    -0.03470028
H      1.22852715     5.15514740    -0.16489668
H      2.07221841     1.20072209     0.27690313
      13
Molecule       5053 -1434.37745951   O=C1C=CC=NC=C1
O     -0.00052211    -0.09598488     0.00249673
C     -0.01458377     1.12875399     0.00924789
C     -1.30645362     1.83784537     0.03049700
C     -1.56002799     3.16546501     0.04047724
C     -0.64014546     4.27632840     0.03340153
N      0.65228805     4.32068179     0.01664619
C      1.47899222     3.22466309     0.00080326
C      1.23952947     1.88798601    -0.00282084
H     -2.14983108     1.15154514     0.03851141
H     -2.60588536     3.46478133     0.05606595
H     -1.12458434     5.25532864     0.04426187
H      2.52825760     3.51593182    -0.01111184
H      2.11146675     1.23868066    -0.01722523
      12
Molecule       5054 -1318.20286645   O=C1C=CC=NC=N1
O     -0.07261333     0.29237393    -0.98564144
C     -0.04762598     1.25119646    -0.25049625
C     -1.29578499     1.84512879     0.30143737
C     -1.55036906     3.16656006     0.22391675
C     -0.62094986     4.16106790    -0.27980880
N      0.67024710     4.13791390    -0.29488879
C      1.38589905     3.07233588     0.22287233
N      1.13480325     1.81705649     0.22431321
H     -2.05932916     1.14800222     0.63526355
H     -2.54308500     3.53262148     0.47434321
H     -1.07678349     5.07614970    -0.66515435
H      2.34147433     3.38385108     0.64752003
      12
Molecule       5055 -1313.54800121   O=C1C=CN=CC=N1
O      0.07415743     0.25673062    -0.91593295
C     -0.01358473     1.23256474    -0.21011805
C     -1.29962172     1.82233028     0.21710219
C     -1.56309942     3.14518515     0.14598934
N     -0.74530595     4.16107002    -0.30602191
C      0.54185585     4.12568600    -0.28272176
C      1.38414810     3.07389666     0.28836828
N      1.12779411     1.82284506     0.36391339
H     -2.09246657     1.12764321     0.47862338
H     -2.56829650     3.48934757     0.37827461
H      1.06050993     5.01623914    -0.64382175
H      2.33024304     3.41461654     0.71966293
      12
Molecule       5056 -1312.99893043   O=C1C=CN=CN=C1
O      0.11542833     0.08061378    -0.71806329
C      0.00194252     1.20654895    -0.26848934
C     -1.27465817     1.85580539     0.02068045
C     -1.49475627     3.18743027     0.19471918
N     -0.67424085     4.24853218    -0.06753444
C      0.61366200     4.17642843    -0.16060858
N      1.47731958     3.18445787     0.22502463
C      1.21593123     1.93006620     0.24063418
H     -2.11550599     1.17505784     0.12523769
H     -2.50092158     3.49266825     0.47618034
H      1.12403415     5.07955046    -0.49284252
H      1.97856105     1.26174538     0.64861483
      12
Molecule       5057 -1316.69872626   O=C1C=NC=CC=N1
O     -0.12767341     0.43008956    -1.14296508
C     -0.05014065     1.28895937    -0.29760452
C     -1.26899807     1.85405086     0.38074867
N     -1.60140684     3.08877161     0.32127259
C     -0.80421733     4.09156902    -0.16697225
C      0.55679976     4.14724866    -0.13074290
C      1.39809300     3.05405813     0.27437267
N      1.13615215     1.79101777     0.21017945
H     -1.92923136     1.15980669     0.90226309
H     -1.35842271     4.97354756    -0.47765084
H      1.03598370     5.10301112    -0.32127778
H      2.37895904     3.31579982     0.67714756
      12
Molecule       5058 -1307.93555652   O=C1C=NC=CN=C1
O     -0.00725051     0.05493786    -0.64286512
C     -0.01712701     1.19471728    -0.21383589
C     -1.29533571     1.85851945     0.15833777
N     -1.59601593     3.10863273     0.21843725
C     -0.73778763     4.14530300    -0.01965916
C      0.62760991     4.16395076    -0.03772002
N      1.51981847     3.15117455     0.17717765
C      1.25189974     1.89329656     0.12458062
H     -2.08623986     1.14409106     0.39756797
H     -1.23817512     5.10434991    -0.13278205
H      1.09846038     5.13626251    -0.16367630
H      2.06807759     1.20081173     0.34249491
      11
Molecule       5059 -1199.75292406   O=C1C=NC=NC=N1
O     -0.20105556     0.42817398    -1.16367031
C     -0.07062039     1.28724675    -0.32925954
C     -1.23502631     1.88242017     0.42813705
N     -1.52014773     3.12745520     0.34941653
C     -0.70075627     4.04757744    -0.25797789
N      0.59130593     4.11723013    -0.22003541
C      1.34487924     3.06760607     0.24612989
N      1.12937699     1.80124569     0.13874923
H     -1.86757827     1.22935456     1.03153370
H     -1.23370618     4.88121519    -0.71266266
H      2.28898536     3.37067094     0.69824122
      12
Molecule       5060 -1321.31280338   O=C1N=CC=CC=N1
O     -0.01923745     0.52462268    -1.05806145
C     -0.01804476     1.31709626    -0.15618145
N     -1.19823412     1.75763684     0.46885800
C     -1.52876991     2.99188665     0.34765039
C     -0.73443726     4.06762663    -0.22322661
C      0.62108203     4.08611212    -0.24126247
C      1.45934226     3.03263064     0.30788598
N      1.16589391     1.78987924     0.43741070
H     -2.50363439     3.28046121     0.74799740
H     -1.27398210     4.96189003    -0.52363006
H      1.12786582     4.99464575    -0.55557998
H      2.43626012     3.34781448     0.68231936
      11
Molecule       5061 -1199.09215659   O=C1N=CC=NC=N1
O     -0.10822481     0.45564192    -0.99469560
C     -0.02800931     1.29390039    -0.14268104
N     -1.16703936     1.79175014     0.54133146
C     -1.45516862     3.02723374     0.37514901
C     -0.63017117     4.00959127    -0.34691260
N      0.65594210     4.02561189    -0.40327251
C      1.42260505     3.04558736     0.22316826
N      1.18087144     1.79754395     0.36534314
H     -2.38132244     3.40311728     0.81747791
H     -1.15540108     4.84581514    -0.81401386
H      2.37520849     3.42751260     0.58916307
      18
Molecule       5062 -1762.43376232   CC1=C(C)C(N)=CN1
C      0.00490495     1.51428180     0.11001325
C      0.01084896     0.02692936    -0.02849860
C     -0.02389093    -0.78392310    -1.14874707
C     -0.11234974    -0.37187934    -2.58626714
C      0.02740572    -2.13945932    -0.68973769
N     -0.07171822    -3.26648673    -1.53548766
C      0.09254037    -2.11619461     0.68367805
N      0.07371870    -0.78963248     1.07140886
H      0.97764094     1.91034932     0.43102516
H     -0.23736953     1.98705311    -0.84443618
H     -0.74071809     1.85265243     0.84030356
H      0.81970785    -0.56292293    -3.13693936
H     -0.90589815    -0.92132879    -3.10697342
H     -0.32726177     0.69550588    -2.69026046
H      0.52893721    -3.18305298    -2.34786958
H      0.16906410    -4.12393689    -1.05346545
H      0.13144363    -2.91431035     1.40720400
H      0.10528509    -0.46839782     2.02202250
      17
Molecule       5063 -1693.35877499   CC1=C(C)C(N)=CO1
C      0.11964205     1.49071990    -0.03158275
C     -0.05162301     0.01321904    -0.04092740
C     -1.14163635    -0.80346468     0.04358133
C     -2.58339968    -0.43327334     0.19619356
C     -0.63069839    -2.15191291    -0.02993090
N     -1.41943876    -3.30626549     0.10522332
C      0.71940985    -2.04373281    -0.15412651
O      1.08611245    -0.72266499    -0.15492527
H      0.78944165     1.80912691     0.77537190
H      0.54914955     1.85320295    -0.97309669
H     -0.84346718     1.98513496     0.11200905
H     -3.18017630    -0.73308142    -0.67582100
H     -3.02854658    -0.92246644     1.07069934
H     -2.71217793     0.64544183     0.31717196
H     -2.28787356    -3.24315421    -0.41229026
H     -0.93218427    -4.14742397    -0.17652086
H      1.52022821    -2.75942183    -0.23237193
      17
Molecule       5064 -1696.66700491   CC1=C(C)C(O)=CN1
C     -0.06590887     1.50949051     0.09819144
C      0.01025436     0.02229662    -0.02030881
C      0.03045812    -0.80452037    -1.13110041
C     -0.02041172    -0.42333516    -2.57939532
C      0.11169646    -2.14437239    -0.64070155
O      0.15636813    -3.28855800    -1.38928690
C      0.13894129    -2.11039594     0.73011314
N      0.07610311    -0.77770290     1.09068224
H      0.80783934     1.92863074     0.61356811
H     -0.11080000     1.97081526    -0.89064502
H     -0.95689597     1.83536719     0.65016835
H      0.87041937    -0.75890467    -3.12816479
H     -0.89383246    -0.85132803    -3.09056202
H     -0.07994025     0.66048976    -2.70908223
H      0.12349604    -3.04120254    -2.31780663
H      0.19623473    -2.90133351     1.45777279
H      0.07838897    -0.44189983     2.03689699
      17
Molecule       5065 -1639.76758381   CC1=C(N)C(N)=CN1
C     -0.04715609     1.51511576     0.10016807
C     -0.01007087     0.02887639    -0.00222113
C     -0.03479465    -0.77510365    -1.12565001
N     -0.12948642    -0.29802384    -2.46620864
C      0.01382623    -2.13852592    -0.68931212
N     -0.08022554    -3.24522377    -1.56161988
C      0.06882983    -2.12585238     0.68466971
N      0.05432398    -0.80094364     1.08575554
H      0.90595237     1.94259493     0.43901402
H     -0.26538493     1.92556341    -0.88855889
H     -0.82399994     1.86072297     0.79346164
H      0.76871542    -0.30771806    -2.94180328
H     -0.75436663    -0.88750443    -3.00824509
H      0.54477873    -3.14539205    -2.35447221
H      0.13905079    -4.11705313    -1.09546938
H      0.10455553    -2.92931050     1.40240729
H      0.08596886    -0.49172411     2.04016866
      16
Molecule       5066 -1571.24480481   CC1=C(N)C(N)=CO1
C      0.08147476     1.48280813     0.06959250
C     -0.05621272     0.00390353     0.03403221
C     -1.13161246    -0.83224846    -0.03889855
N     -2.51501862    -0.55247705    -0.05701550
C     -0.61372905    -2.17572587    -0.01028977
N     -1.43218792    -3.31018324    -0.13086750
C      0.73791842    -2.05381019     0.07709941
O      1.09305131    -0.73167729     0.11016299
H      0.86634305     1.81993601    -0.61622659
H     -0.85562177     1.95854358    -0.23623502
H      0.33482960     1.86059314     1.06853478
H     -2.70545853     0.44222093    -0.05445915
H     -2.96424790    -0.96118717    -0.87117012
H     -2.27415250    -3.20773063     0.42629018
H     -0.96047826    -4.16478776     0.13661867
H      1.54619594    -2.76416054     0.11690112
      16
Molecule       5067 -1575.85762692   CC1=C(N)C(O)=CN1
C     -0.09089778     1.49362074     0.04942211
C     -0.00731699     0.00591100    -0.01926293
C      0.03283741    -0.84337055    -1.11208371
N      0.00889828    -0.58740723    -2.51674336
C      0.11116968    -2.17873086    -0.61924906
O      0.16751944    -3.27631312    -1.41605912
C      0.11757438    -2.12960268     0.75158559
N      0.04484889    -0.78727076     1.09565607
H      0.77271782     1.93904604     0.55959048
H     -0.12121957     1.90559440    -0.96298174
H     -0.99207199     1.83924218     0.57184505
H      0.79442630    -0.02463481    -2.82579418
H     -0.83944660    -0.11760157    -2.81489372
H      0.14172078    -2.92337157    -2.31862585
H      0.16724901    -2.90556672     1.49544574
H      0.03162467    -0.44509313     2.03948005
      17
Molecule       5068 -1640.84376255   CC1=C(N)NC=C1N
C      0.02266388     1.52395319     0.02151674
C      0.01757180     0.02753426     0.00997376
C     -0.00750326    -0.79815912    -1.10063305
N     -0.00552710    -0.54920559    -2.49567645
N     -0.03846452    -2.09498051    -0.66503103
C     -0.02148974    -2.13100230     0.71360453
C      0.01021047    -0.82623914     1.15683246
N     -0.05409466    -0.36512494     2.49082249
H      0.96366996     1.94260681     0.40548423
H     -0.11519758     1.92253127    -0.98878939
H     -0.78152148     1.92490594     0.65036378
H     -0.87206190    -0.12007426    -2.80652742
H      0.74777767     0.07575518    -2.76183748
H     -0.03282480    -2.88371658    -1.28680285
H     -0.04662875    -3.06229061     1.25560309
H      0.14655376    -1.10249794     3.15558764
H      0.59572429     0.39464853     2.65887221
      16
Molecule       5069 -1575.08328023   CC1=C(N)NC=C1O
C     -0.02138821     1.49971502     0.06751505
C      0.02160818     0.00377687     0.02624420
C     -0.00013550    -0.80672581    -1.09826604
N     -0.06547485    -0.53840354    -2.48713430
N      0.05587788    -2.10846659    -0.68238286
C      0.11508541    -2.17269029     0.69342146
C      0.09419061    -0.87503066     1.14747453
O      0.13821286    -0.52008340     2.46860755
H      0.86180484     1.93131493     0.55797207
H     -0.05653925     1.91222618    -0.94544135
H     -0.90398017     1.88083571     0.59920768
H      0.72863675     0.00621104    -2.80782879
H     -0.90380074    -0.02359442    -2.73610035
H      0.05160098    -2.88652421    -1.31780338
H      0.16560731    -3.10622066     1.22635109
H      0.10878922     0.43951208     2.52265591
      16
Molecule       5070 -1572.34169136   CC1=C(N)OC=C1N
C     -0.15195539     1.57751677     0.09883677
C     -0.02518297     0.08970903     0.03691988
C      0.01525423    -0.68938078    -1.08018445
N     -0.01689623    -0.33878076    -2.43382178
O      0.08891956    -2.01030967    -0.75054379
C      0.10169840    -2.07733797     0.62197114
C      0.04127562    -0.82431422     1.15108285
N     -0.05837633    -0.43853810     2.49718760
H      0.77021076     2.06406190     0.44451640
H     -0.38248332     1.97549782    -0.89274242
H     -0.95052802     1.87872860     0.78680557
H      0.91147062    -0.23043198    -2.83183218
H     -0.50768344    -1.03922557    -2.97935350
H      0.11924830    -3.06541430     1.04968776
H      0.20623931    -1.17629113     3.13736891
H      0.48875684     0.38822300     2.70357432
      15
Molecule       5071 -1505.87651592   CC1=C(N)OC=C1O
C      0.14032172     1.55556935     0.13788587
C      0.05007777     0.06611408     0.04908165
C     -0.03574406    -0.69586172    -1.07848596
N     -0.08357223    -0.32174104    -2.42423179
O     -0.06929586    -2.02198954    -0.76645376
C      0.00108553    -2.12124724     0.60144975
C      0.06175019    -0.87480760     1.13836026
O      0.14262114    -0.58819453     2.46671553
H      0.97739560     1.87556836     0.77231315
H      0.30013508     1.97780000    -0.85739838
H     -0.77106003     2.00916473     0.54897173
H     -1.03370650    -0.22340031    -2.76992481
H      0.39123722    -1.00091535    -3.00936791
H      0.01839919    -3.11243328     1.01794490
H      0.17155330     0.36761938     2.57065499
      16
Molecule       5072 -1575.68066925   CC1=C(O)C(N)=CN1
C      0.04853598     1.54402893     0.12285547
C      0.02382381     0.06036463    -0.01500047
C      0.08139824    -0.74389961    -1.12967863
O      0.17895307    -0.34033789    -2.42519742
C      0.02248548    -2.10672576    -0.72075232
N      0.06394542    -3.15949696    -1.68622691
C     -0.07130211    -2.10935770     0.65631906
N     -0.06953871    -0.80273814     1.06678039
H      0.90300848     1.89839501     0.71465117
H      0.12672933     1.99354407    -0.86977152
H     -0.86133189     1.93902609     0.59406523
H      0.19455949    -1.16300597    -2.93729006
H     -0.77026206    -3.73661888    -1.65721433
H      0.85814633    -3.77525354    -1.54527058
H     -0.13792433    -2.92192908     1.36205007
H     -0.12704937    -0.50224444     2.02316703
      15
Molecule       5073 -1508.50264304   CC1=C(O)C(O)=CN1
C     -0.05667340     1.52337714     0.08208985
C      0.00596768     0.03633159     0.00377259
C      0.01344583    -0.79772911    -1.09552391
O     -0.09081879    -0.45748328    -2.43225127
C      0.06600924    -2.14489839    -0.64180098
O      0.07815985    -3.24390420    -1.44628351
C      0.10102465    -2.11659052     0.73023074
N      0.07084635    -0.78309481     1.10277049
H      0.86443848     1.96696024     0.48216751
H     -0.21370320     1.92844905    -0.92082387
H     -0.88616712     1.86931493     0.71101998
H      0.76966530    -0.16217889    -2.74844942
H     -0.05293085    -2.91827292    -2.34536475
H      0.14333982    -2.91071584     1.45520215
H      0.07549419    -0.45977951     2.05306347
      16
Molecule       5074 -1575.20313454   CC1=C(O)NC=C1N
C      0.08597470     1.52983019     0.00430298
C      0.04168983     0.03323951     0.00140548
C      0.01073849    -0.80771889    -1.08900447
O     -0.01662694    -0.57226815    -2.42834269
N      0.02466634    -2.10056279    -0.67311014
C      0.04353866    -2.13037056     0.72047186
C      0.06240544    -0.82778353     1.15245263
N      0.18531400    -0.35318074     2.47713646
H      0.82824379     1.89862278     0.72163232
H      0.36881212     1.93222707    -0.97667164
H     -0.87512168     1.99285667     0.26892486
H     -0.06137887     0.37922816    -2.56288900
H     -0.01657455    -2.89327145    -1.28723482
H      0.06060933    -3.06282647     1.25882869
H      0.06958629    -1.09750042     3.15427429
H     -0.49554353     0.36886829     2.68577358
      15
Molecule       5075 -1509.09626700   CC1=C(O)NC=C1O
C      0.09891785     1.50462428     0.05858024
C      0.07161896     0.00790251     0.01816953
C      0.02640815    -0.81508021    -1.08783902
O     -0.00487697    -0.55954837    -2.42286547
N      0.00259971    -2.11275714    -0.69216916
C      0.03672905    -2.17546040     0.70040708
C      0.07955699    -0.88190279     1.14481838
O      0.11272429    -0.51568023     2.46179816
H      1.05396871     1.90749265     0.42296441
H     -0.06328506     1.94000313    -0.93451640
H     -0.69307577     1.91554163     0.69932217
H      0.09232714     0.38855436    -2.55210340
H     -0.01876472    -2.89450099    -1.32139428
H      0.02389920    -3.11170460     1.22882838
H      0.17493003     0.44241611     2.50858391
      19
Molecule       5076 -1885.16457431   CC1=CNC(C)=C1C
C      0.01297158     1.51975442     0.00149348
C      0.02545045     0.02152782     0.00947310
C      0.04382744    -0.80514966    -1.08711233
N      0.05008295    -2.10440200    -0.64073514
C      0.03589599    -2.13185505     0.73584121
C      0.03920256    -3.42769114     1.47928832
C      0.02036711    -0.82110798     1.17180343
C      0.00149841    -0.33294725     2.58909158
H      0.88366337     1.94058929     0.52026867
H      0.02087706     1.90917860    -1.02097782
H     -0.87577479     1.92585586     0.50104635
H      0.05284825    -0.57545742    -2.14119672
H      0.06282924    -2.91840587    -1.22929607
H      0.93074176    -4.02937557     1.25947566
H      0.02552763    -3.25003024     2.55656930
H     -0.83627213    -4.04519208     1.23967352
H      0.87383993     0.29293005     2.81646778
H     -0.88558023     0.27848184     2.79800305
H      0.00077098    -1.15908454     3.30579238
      18
Molecule       5077 -1762.33900839   CC1=CNC(C)=C1N
C      0.02074174     1.49829528     0.05904967
C      0.02529266     0.00097240     0.03084370
C      0.02720545    -0.80942984    -1.07918258
N      0.03553964    -2.11812197    -0.65541141
C      0.02566301    -2.17367071     0.71811317
C      0.01916242    -3.45150472     1.48479089
C      0.02536337    -0.86997075     1.17126469
N      0.01753772    -0.51368984     2.55490277
H      0.86147788     1.89796979     0.63995481
H      0.09183937     1.91282294    -0.95076911
H     -0.89426404     1.90258587     0.51176411
H      0.02393200    -0.56321577    -2.12953989
H      0.03550164    -2.92006466    -1.26021511
H      0.95988148    -4.00958942     1.38825061
H     -0.12592771    -3.21867587     2.54218461
H     -0.79036444    -4.12060513     1.16693514
H      0.94097322    -0.22809922     2.86963358
H     -0.59439334     0.27984118     2.71809066
      17
Molecule       5078 -1697.31835974   CC1=CNC(C)=C1O
C      0.02071917     1.51718130     0.04833301
C      0.02124367     0.01947022     0.01866565
C     -0.02280206    -0.80407384    -1.08579297
N     -0.00402461    -2.10363912    -0.65626103
C      0.05232575    -2.15641407     0.72444335
C      0.08539641    -3.42934197     1.49860244
C      0.06835399    -0.84787885     1.15147994
O      0.12184569    -0.48191087     2.47185069
H      0.92271292     1.92529380     0.52455810
H     -0.01922151     1.92791455    -0.96440976
H     -0.84225954     1.92344606     0.59345601
H     -0.06580477    -0.55894110    -2.13525861
H     -0.02751567    -2.90996047    -1.25421936
H      0.96212250    -4.04535169     1.25858688
H      0.12682234    -3.19841257     2.56545487
H     -0.80492686    -4.04893739     1.32793538
H      0.12205923     0.47785344     2.51864488
      18
Molecule       5079 -1763.58900725   CC1=CNC(N)=C1C
C      0.04196846     1.51717349    -0.00058929
C      0.00719160     0.01898783     0.00032148
C     -0.07027915    -0.79957920    -1.10453429
N     -0.07750238    -2.09973053    -0.67186194
C     -0.00579099    -2.13514953     0.70028555
N     -0.00105123    -3.39758136     1.34461759
C      0.04847553    -0.83062781     1.15330128
C      0.13432832    -0.39264507     2.58290967
H      0.95684647     1.90749130     0.46312901
H     -0.00249907     1.91167190    -1.02025903
H     -0.80016084     1.94834475     0.55555628
H     -0.12007836    -0.55574250    -2.15415306
H     -0.12718505    -2.92718623    -1.24005212
H      0.84226458    -3.54007148     1.89084869
H     -0.78757353    -3.50203008     1.97732592
H      1.03975042     0.19472495     2.78143918
H     -0.71726671     0.23496061     2.87464510
H      0.15028190    -1.25569773     3.25631176
      16
Molecule       5080 -1575.16485647   CC1=CNC(N)=C1O
C      0.01012725     1.50572621     0.06005746
C      0.02101924     0.00814930     0.01757044
C     -0.00515316    -0.80433126    -1.09983879
N      0.01890412    -2.10605467    -0.68808800
C      0.05935178    -2.17098829     0.69138273
N      0.08879407    -3.42475715     1.34194841
C      0.06127892    -0.86824058     1.14103546
O      0.09691384    -0.53014059     2.46936534
H      0.90987227     1.91688378     0.53792624
H     -0.03446223     1.92373946    -0.94955144
H     -0.85537997     1.90122211     0.60907870
H     -0.03842337    -0.54341783    -2.14565393
H      0.00891342    -2.92402189    -1.27121395
H     -0.70624912    -3.53543525     1.96438592
H      0.91998188    -3.52139256     1.91775153
H      0.09233240     0.42912679     2.53519989
      17
Molecule       5081 -1697.93269151   CC1=CNC(O)=C1C
C      0.00444273     1.51181714     0.00775185
C      0.00868737     0.01403916    -0.00358932
C     -0.03868439    -0.79464769    -1.10927656
N     -0.01620522    -2.11046574    -0.67798152
C      0.04558807    -2.12753489     0.68375752
O      0.07671490    -3.34262044     1.29486445
C      0.06327684    -0.83645857     1.15845573
C      0.12612103    -0.40136646     2.59066396
H      0.90497644     1.92151886     0.48274190
H     -0.04144246     1.91210989    -1.00936282
H     -0.85360819     1.91599753     0.55988008
H     -0.08721643    -0.55551763    -2.15899206
H     -0.03655359    -2.93339221    -1.25319001
H      0.12154244    -3.19835871     2.24494618
H      1.01713090     0.20284257     2.80300711
H     -0.74382118     0.20131474     2.88050871
H      0.15699861    -1.25575588     3.27854726
      16
Molecule       5082 -1577.21492990   CC1=CNC(O)=C1N
C     -0.11447238     1.50692339     0.03912972
C     -0.03923227     0.01207970     0.00682936
C     -0.07307969    -0.79185726    -1.10469093
N      0.02343583    -2.11608693    -0.69173115
C      0.11705918    -2.14481149     0.66422249
O      0.22293132    -3.31323857     1.33247330
C      0.08321273    -0.85863519     1.14600892
N      0.16508339    -0.60092224     2.54892278
H      0.77694587     1.95300494     0.49851435
H     -0.20443082     1.91916920    -0.96998287
H     -0.97683535     1.86215918     0.61773790
H     -0.15686188    -0.54643795    -2.15065580
H      0.02569760    -2.92746951    -1.28328687
H      0.27267562    -3.05354326     2.26492276
H     -0.65416974    -0.10822384     2.89303773
H      0.96844126    -0.02457221     2.78298044
      15
Molecule       5083 -1508.93436956   CC1=CNC(O)=C1O
C     -0.06823428     1.52730125     0.02141168
C     -0.01747063     0.03163745    -0.00624318
C     -0.04255142    -0.78799069    -1.10929280
N      0.01672343    -2.10455303    -0.67958287
C      0.08659400    -2.12629249     0.68182669
O      0.13791738    -3.30667976     1.34677067
C      0.07034492    -0.83059180     1.13383042
O      0.05256432    -0.50214055     2.47752903
H      0.85674642     1.96777878     0.41660973
H     -0.21684968     1.93315813    -0.98318482
H     -0.88653569     1.88997467     0.65435183
H     -0.09507505    -0.55126356    -2.15904454
H     -0.00983203    -2.92401191    -1.25925868
H      0.13020596    -3.08623662     2.28620609
H      0.84134080     0.01154735     2.68187163
      18
Molecule       5084 -1815.77206719   CC1=COC(C)=C1C
C      0.00033273     1.51874048    -0.01468511
C      0.04180115     0.02316439     0.01365105
C      0.11678587    -0.82272094    -1.04432531
O      0.13409861    -2.11982284    -0.63119946
C      0.06805391    -2.10660145     0.73361696
C      0.07395561    -3.43617274     1.40008871
C      0.00945037    -0.82192390     1.18750483
C     -0.07211044    -0.34554757     2.60470584
H      0.84342340     1.95796694     0.53216534
H      0.03834327     1.89577902    -1.04052806
H     -0.91459104     1.90754260     0.44847520
H      0.16351896    -0.66751244    -2.11022892
H     -0.77688893    -4.04939315     1.08097759
H      0.98570610    -3.99858485     1.16717870
H      0.01764688    -3.31811980     2.48423131
H      0.78087990     0.29252136     2.86619465
H     -0.97704738     0.24908100     2.77946354
H     -0.08636816    -1.17914475     3.31185677
      17
Molecule       5085 -1693.14353924   CC1=COC(C)=C1N
C     -0.04713478     1.52838754    -0.00458852
C     -0.04295926     0.03308487     0.01016501
C     -0.13501634    -0.82127414    -1.04172096
O     -0.11385305    -2.11398640    -0.63125982
C      0.00785576    -2.10308688     0.73699094
C      0.03897507    -3.42103636     1.42194822
C      0.04844825    -0.81139029     1.17693938
N      0.07492715    -0.33074341     2.49979505
H      0.90021368     1.94658037     0.36042895
H     -0.20315428     1.91284377    -1.01622211
H     -0.84075008     1.93005741     0.63611188
H     -0.21796514    -0.66396752    -2.10518942
H      0.72839338    -4.10987357     0.92134568
H      0.37890026    -3.30453998     2.45593691
H     -0.94513838    -3.90648620     1.45242956
H      0.29375809    -1.05582538     3.17181241
H      0.73577979     0.42849635     2.61871346
      16
Molecule       5086 -1627.06804718   CC1=COC(C)=C1O
C      0.06465539     1.51297753     0.03274195
C     -0.01202420     0.01892033     0.02593178
C     -0.24855781    -0.81641521    -1.02073089
O     -0.24106221    -2.11407951    -0.62693789
C      0.00822681    -2.13654152     0.72245769
C      0.06859291    -3.45173422     1.40576900
C      0.15378033    -0.85450668     1.15777176
O      0.41163279    -0.49534714     2.44982483
H      1.04549806     1.87199262     0.37070605
H     -0.10065639     1.91866180    -0.96869220
H     -0.69040592     1.95955407     0.69275040
H     -0.43384522    -0.63987063    -2.06799946
H      0.86039060    -4.09034715     0.99609465
H      0.27349221    -3.29337934     2.46716153
H     -0.87550448    -4.00273542     1.31812894
H      0.46903761     0.46320363     2.49686710
      17
Molecule       5087 -1694.44562139   CC1=COC(N)=C1C
C     -0.01636593     1.50961668    -0.01582191
C      0.01561062     0.01395612     0.00274977
C      0.00482157    -0.81944337    -1.06486139
O      0.04297456    -2.13139996    -0.65144928
C      0.07076229    -2.10918964     0.70163901
N      0.18783181    -3.35590860     1.30946479
C      0.05295364    -0.83082366     1.17928599
C      0.07172692    -0.38588399     2.60873254
H      0.87161154     1.93928615     0.46321159
H     -0.05937566     1.89097688    -1.03982327
H     -0.88794198     1.90228835     0.52195951
H     -0.02979515    -0.66821069    -2.13035596
H     -0.35747653    -4.06616327     0.83519486
H     -0.05654724    -3.32709328     2.29032921
H      1.04567488     0.02069635     2.91071970
H     -0.67255424     0.39661903     2.79730535
H     -0.15353158    -1.21169947     3.29285288
      16
Molecule       5088 -1573.26099274   CC1=COC(N)=C1N
C     -0.07185879     1.52742067    -0.02794396
C     -0.00973330     0.03384202     0.00924067
C      0.05041695    -0.83172561    -1.03847299
O      0.07563584    -2.12215894    -0.62259603
C      0.04809724    -2.09076837     0.75959401
N      0.05773270    -3.27713051     1.49545836
C     -0.01215063    -0.79783845     1.18672327
N     -0.14648668    -0.35476583     2.51059901
H      0.80861451     1.98762063     0.43912494
H     -0.12392786     1.89448903    -1.05676353
H     -0.95029767     1.90253426     0.50992837
H      0.08270385    -0.67656866    -2.10539753
H     -0.78730146    -3.82787249     1.37186305
H      0.84957432    -3.87052465     1.26723454
H      0.02905813    -1.11449376     3.15881846
H      0.46721154     0.42151623     2.72809574
      15
Molecule       5089 -1504.83987027   CC1=COC(N)=C1O
C     -0.04037410     1.51606142     0.00863931
C      0.01263103     0.02219321    -0.00465364
C     -0.00890636    -0.81443769    -1.07242601
O      0.04574750    -2.12863227    -0.66573577
C      0.09849259    -2.12269116     0.68609639
N      0.22072184    -3.35027365     1.32591181
C      0.08121359    -0.84093126     1.14846706
O      0.03137112    -0.48485148     2.47872255
H      0.87990439     1.95318387     0.41601489
H     -0.17582775     1.91604549    -0.99965926
H     -0.86647362     1.87697341     0.63145223
H     -0.06417935    -0.66069249    -2.13657555
H     -0.43483308    -4.04030751     0.97546672
H      0.09585548    -3.23424393     2.32435324
H      0.84155383    -0.01699449     2.70848385
      15
Molecule       5090 -1505.52511061   CC1=COC(O)=C1N
C     -0.09947973     1.51722250     0.00483296
C      0.00519995     0.02587643    -0.00916861
C      0.04580153    -0.80177146    -1.08582461
O      0.12810661    -2.11028036    -0.69976894
C      0.13872635    -2.10284009     0.66328848
O      0.27445722    -3.28445731     1.30408041
C      0.06083331    -0.83560686     1.14892103
N     -0.04848534    -0.42749258     2.49324107
H      0.79496395     1.98655616     0.43406925
H     -0.22364652     1.91347076    -1.00665190
H     -0.95305304     1.84756603     0.60761002
H      0.02060335    -0.62685215    -2.14855257
H     -0.45791539    -3.86784451     1.06844294
H      0.09151819    -1.21311813     3.11837503
H      0.63021946     0.28823494     2.73000940
      14
Molecule       5091 -1385.93749356   NC1=C(O)C(O)=CN1
N      0.12314334     1.41630399    -0.05398758
C      0.02588842     0.01337966    -0.02415578
C     -1.06621607    -0.82414864    -0.08194946
O     -2.40079321    -0.45932970    -0.03460017
C     -0.58578617    -2.16798800    -0.08551420
O     -1.37401173    -3.28030758    -0.10657821
C      0.78292860    -2.12447815    -0.03945019
N      1.14068667    -0.77891631     0.00900738
H      0.46731043     1.79122282     0.82642937
H     -0.79938528     1.80958201    -0.20481041
H     -2.74818236    -0.44395175    -0.93372488
H     -2.27291996    -2.98199220     0.07671059
H      1.51779477    -2.90906609    -0.00307689
H      2.06940560    -0.42743977    -0.14165617
      14
Molecule       5092 -1387.75162343   NC1=C(O)NC=C1O
N      0.15405772     1.40558277    -0.13070901
C      0.03927297    -0.01149742    -0.07581687
C     -1.06653859    -0.83474643    -0.00842965
O     -2.39738125    -0.56795169     0.02784718
N     -0.65166811    -2.12434943     0.02356003
C      0.74759922    -2.17636949    -0.02219839
C      1.17907391    -0.87946419    -0.08364723
O      2.45888324    -0.43061682    -0.14364379
H     -0.19831590     1.88495765     0.69017924
H     -0.25401596     1.82567077    -0.95825376
H     -2.50011246     0.38921337    -0.00512514
H     -1.26826939    -2.91479430     0.07359383
H      1.27648942    -3.11209759    -0.00667315
H      2.38477114     0.53449870    -0.17575974
      15
Molecule       5093 -1453.60560466   NC1=CNC(N)=C1O
N      0.20605107     1.41842040    -0.02752964
C      0.04719018    -0.00196464    -0.01458754
C     -1.07329282    -0.81198444     0.03869754
N     -0.63918161    -2.10687820     0.02466059
C      0.74374360    -2.16518014    -0.03681040
N      1.39234427    -3.41988081    -0.06059551
C      1.18097572    -0.85893539    -0.06169330
O      2.47109673    -0.43075985    -0.12105780
H     -0.17924426     1.85230520     0.80512808
H     -0.25280534     1.84566928    -0.82560794
H     -2.12220791    -0.56641906     0.08447007
H     -1.21151701    -2.93227102     0.05361604
H      2.02638990    -3.52355292     0.72605142
H      1.95355390    -3.53039699    -0.89988644
H      2.40715529     0.53645032    -0.12235246
      15
Molecule       5094 -1451.59882938   NC1=CNC(O)=C1N
N      0.03553052     1.43923044     0.10778307
C      0.00265773     0.03088649     0.02619484
C     -1.07524269    -0.82296212     0.01556007
N     -0.58831034    -2.11982783    -0.07330381
C      0.78893015    -2.07723537    -0.05053219
O      1.54099110    -3.21987914    -0.04066204
C      1.19105396    -0.76611872    -0.00984826
N      2.50378667    -0.24492120    -0.09236658
H      0.70322434     1.82298154    -0.55400987
H     -0.87036059     1.85289069    -0.07585802
H     -2.13377100    -0.62300877     0.03769049
H     -1.10969275    -2.94666089     0.16080556
H      1.66546606    -3.52961788    -0.94605534
H      3.18348960    -0.99411970    -0.01615242
H      2.67796620     0.40590683     0.66836022
      14
Molecule       5095 -1386.49785951   NC1=CNC(O)=C1O
N      0.07117621     1.42339870    -0.11847828
C      0.00208398     0.01810746    -0.03207349
C     -1.09877035    -0.80319876     0.02430762
N     -0.64300164    -2.12301858    -0.02042820
C      0.71480624    -2.12772662    -0.07967108
O      1.39712652    -3.29910854    -0.09296355
C      1.15395481    -0.82662326    -0.10104290
O      2.48360327    -0.44707032    -0.11959001
H      0.82152343     1.78475016     0.46077234
H     -0.79408647     1.86553491     0.16629103
H     -2.15154312    -0.58064053     0.05552060
H     -1.20643350    -2.94537510     0.09550071
H      2.33369598    -3.06778534    -0.09971859
H      2.65409195     0.01538346    -0.94857524
      15
Molecule       5096 -1451.22546124   NC1=COC(N)=C1N
N      0.01793022     1.43065234     0.11064798
C      0.00383013     0.02965189     0.00509269
C     -1.03620254    -0.84846190    -0.04177103
O     -0.57724071    -2.13717201    -0.07327851
C      0.79614926    -2.07190575    -0.03664540
N      1.56275506    -3.23992295    -0.06981763
C      1.19826784    -0.77167472     0.01025996
N      2.50530593    -0.25525704    -0.01584870
H      0.72207653     1.83382039    -0.49878207
H     -0.87921307     1.84735847    -0.10457723
H     -2.10609471    -0.72274809    -0.04624315
H      1.32761723    -3.87553479     0.68682342
H      1.45952927    -3.75135961    -0.94197226
H      3.18019377    -1.00914008     0.05718093
H      2.66198997     0.39952307     0.74410654
      14
Molecule       5097 -1383.06977528   NC1=COC(N)=C1O
N      0.05159402     1.40606832    -0.11721154
C     -0.00589387     0.00856338    -0.05857413
C     -1.06929867    -0.83787841    -0.03529695
O     -0.62125887    -2.15358570    -0.05721222
C      0.72444985    -2.11893756    -0.08241596
N      1.39370360    -3.33347838    -0.15980351
C      1.16496393    -0.82949284    -0.08891900
O      2.47655532    -0.40762630    -0.03098774
H      0.86160523     1.75959033     0.37857482
H     -0.78328803     1.85516213     0.23562996
H     -2.13650286    -0.70947443    -0.01534732
H      0.99227544    -4.03705324     0.44957456
H      2.37688360    -3.21122159     0.04914205
H      2.72932073    -0.06773995    -0.89736851
      14
Molecule       5098 -1384.32228418   NC1=COC(O)=C1N
N     -0.00422443     1.41623972     0.07641867
C     -0.03222262     0.02251719     0.03025887
C     -1.07868758    -0.84533067     0.03683624
O     -0.59175303    -2.15323018     0.03294497
C      0.74860332    -2.06366900     0.03631749
O      1.45125033    -3.21257843     0.01580637
C      1.17548742    -0.77270888     0.02764206
N      2.48350945    -0.22708049    -0.05366559
H      0.85962731     1.76668519    -0.32228133
H     -0.80251435     1.85824987    -0.35831198
H     -2.14874388    -0.74745851     0.05315548
H      0.83032902    -3.93774961    -0.11996837
H      3.11384082    -0.86183440    -0.53113327
H      2.87786687    -0.04857673     0.86585540
      13
Molecule       5099 -1320.13371309   OC1=CNC(O)=C1O
O      0.07137317     1.36680695    -0.02514730
C      0.05744082     0.00375149    -0.04142517
C     -0.01749510    -0.80463930    -1.14518917
N      0.01652449    -2.12286297    -0.68284944
C      0.09654453    -2.13447713     0.67287393
O      0.11642139    -3.31171057     1.34474988
C      0.14240455    -0.83239798     1.11365038
O      0.17507131    -0.40966745     2.43215214
H     -0.06389862     1.63448590     0.89133024
H     -0.07816162    -0.57547691    -2.19377418
H     -0.07808321    -2.94629459    -1.24899368
H      0.02209684    -3.10038117     2.28087814
H      1.09134951    -0.23765191     2.67939000
      16
Molecule       5102 -1600.38508953   CN1C(=O)NC=C1C
C     -0.02046644     1.43159380     0.02681310
N     -0.00004300    -0.01265461     0.04715347
C     -0.01882014    -0.76184207    -1.12881123
O     -0.05344603    -0.34894905    -2.27507922
N      0.01161624    -2.07044197    -0.68082447
C      0.04772048    -2.12161116     0.71200241
C      0.04077950    -0.85056816     1.16878438
C      0.06819878    -0.32791867     2.56212667
H      0.87731071     1.85417684     0.49109116
H     -0.05361552     1.72884246    -1.02295958
H     -0.90244381     1.82950500     0.54046809
H      0.00776121    -2.84818698    -1.31535265
H      0.07483024    -3.05085770     1.25410587
H      0.09944688    -1.16028950     3.26913776
H      0.94587823     0.30315465     2.74814389
H     -0.81830966     0.27528351     2.79331719
      15
Molecule       5103 -1477.63482475   CN1C(=O)NC=C1N
C     -0.11192251     1.44317782     0.01794888
N     -0.01448174     0.00246128     0.03842717
C     -0.02575983    -0.76596609    -1.12977965
O     -0.06106904    -0.35955696    -2.27854716
N      0.00442188    -2.06396924    -0.66757667
C      0.03921504    -2.10515556     0.73562123
C      0.01814923    -0.82267739     1.16253182
N     -0.07446028    -0.25926992     2.44128543
H      0.82507953     1.92265412     0.32673660
H     -0.32474928     1.72971169    -1.01357694
H     -0.91595810     1.78463390     0.67604296
H     -0.01633503    -2.84974690    -1.29131849
H      0.07307517    -3.02710830     1.28792527
H     -0.14218361    -0.97621035     3.15271695
H      0.71248488     0.34332013     2.66380009
      14
Molecule       5104 -1411.27507090   CN1C(=O)NC=C1O
C      0.00152489     1.42605950     0.07182839
N      0.01705451    -0.01942828     0.05716616
C     -0.01807740    -0.77190961    -1.12543754
O     -0.06334600    -0.34438199    -2.26508982
N      0.01081926    -2.07582539    -0.68493882
C      0.06451925    -2.14510313     0.72204835
C      0.06623292    -0.86550082     1.15141827
O      0.10482009    -0.29201387     2.37564554
H      0.90235997     1.82748985     0.54576124
H     -0.03594825     1.74414586    -0.97138995
H     -0.87523725     1.80815916     0.60349308
H      0.00071465    -2.85218687    -1.32057773
H      0.09267720    -3.07468046     1.26059503
H      0.13133801    -0.98438119     3.04377217
      15
Molecule       5105 -1530.91665377   CN1C(=O)OC=C1C
C     -0.01730263     1.44513598     0.03170119
N      0.00150998    -0.00088966     0.04919057
C     -0.01966524    -0.75421440    -1.10762870
O     -0.05447352    -0.38604214    -2.25307328
O      0.00731128    -2.07055601    -0.70510192
C      0.04399119    -2.09749131     0.67438649
C      0.04138774    -0.85032549     1.16497894
C      0.07210903    -0.35283714     2.56622674
H      0.88101055     1.86212586     0.49873859
H     -0.04897362     1.74858354    -1.01584609
H     -0.89984950     1.83950538     0.54604754
H      0.06843701    -3.06518146     1.14316290
H      0.10091402    -1.19712673     3.25854705
H      0.95302114     0.27099119     2.75745446
H     -0.81280527     0.24892275     2.80402586
      14
Molecule       5106 -1408.46382848   CN1C(=O)OC=C1N
C     -0.11285575     1.44918200     0.02670668
N     -0.00123805     0.00772698     0.04276385
C      0.00646412    -0.76234071    -1.10680727
O     -0.01702701    -0.39742392    -2.25396449
O      0.04085932    -2.06798995    -0.69481182
C      0.06772255    -2.09021071     0.69577258
C      0.02816430    -0.83097214     1.16022348
N     -0.08691034    -0.29356327     2.44197418
H      0.82159321     1.93393463     0.33328117
H     -0.33476896     1.74050606    -1.00106877
H     -0.91814388     1.77712081     0.68966481
H      0.09323976    -3.05290365     1.17205116
H     -0.12632005    -1.01737422     3.14823917
H      0.66180832     0.35238772     2.67143041
      19
Molecule       5107 -1880.75883033   CN1C(C)=CC=C1C
C      0.09340234     1.41545199     0.00863002
N     -0.00402023    -0.02833098     0.00190153
C     -0.01276576    -0.82072777    -1.13323033
C     -0.00903822    -0.24932725    -2.51297015
C     -0.02722435    -2.13287238    -0.71983237
C     -0.01946136    -2.14046279     0.70124688
C     -0.00006888    -0.83282614     1.12853365
C      0.01926812    -0.27669567     2.51438876
H      1.13591281     1.75947980    -0.00182549
H     -0.41167340     1.82939371    -0.86655294
H     -0.39059834     1.81929482     0.90017622
H      0.87426728     0.37059029    -2.71433142
H     -0.00938065    -1.06461871    -3.24021968
H     -0.89146909     0.37132437    -2.71836652
H     -0.04884973    -2.99088905    -1.37516321
H     -0.03395949    -3.00543967     1.34756245
H      0.90519993     0.34035660     2.71297396
H     -0.86044233     0.34206215     2.73645303
H      0.02634740    -1.10007763     3.23243485
      18
Molecule       5108 -1759.59302695   CN1C(C)=CC=C1N
C     -0.03311830     1.42848755    -0.00647821
N     -0.01066004    -0.01796220    -0.01162987
C     -0.00491448    -0.82415858    -1.13561584
C      0.01176704    -0.25975412    -2.51724134
C     -0.01542467    -2.13200518    -0.70722550
C     -0.00755394    -2.12908439     0.71485147
C     -0.00158961    -0.81357385     1.11988992
N     -0.05014695    -0.20938875     2.39804927
H      0.93874855     1.85495296    -0.28459058
H     -0.78485899     1.80374668    -0.70702236
H     -0.28879322     1.75895595     1.00118799
H      0.88729649     0.37650048    -2.70210555
H      0.03914662    -1.07618909    -3.24287856
H     -0.87635508     0.34672429    -2.73973151
H     -0.01839167    -2.99748525    -1.35319152
H      0.00097584    -2.98714281     1.37017670
H     -0.51621844    -0.81946356     3.05857568
H      0.87522192    -0.01150728     2.76953043
      17
Molecule       5109 -1694.23038564   CN1C(C)=CC=C1O
C      0.03812666     1.43848422    -0.00699523
N      0.03752951    -0.00892593    -0.01113446
C      0.00838809    -0.82858475    -1.13798240
C     -0.02596219    -0.26369446    -2.51766940
C      0.01857375    -2.12778863    -0.69859888
C      0.05442187    -2.12324603     0.73066215
C      0.06478788    -0.80336076     1.10454810
O      0.09549493    -0.18652675     2.31835483
H      0.91183653     1.83480233    -0.53558736
H     -0.86454670     1.83578464    -0.48373708
H      0.06844593     1.78456254     1.02571961
H      0.85166184     0.35630817    -2.74543399
H     -0.04553073    -1.08114883    -3.24241665
H     -0.91232899     0.35873520    -2.70048717
H      0.00201141    -2.99994124    -1.33495983
H      0.07035977    -2.97576689     1.39196879
H      0.11443192    -0.86851575     2.99564103
      16
Molecule       5110 -1588.78306696   CN1C(C)=CN=C1O
C      0.03066021     1.46214047    -0.01910647
N      0.03530199     0.01426432    -0.02168755
C      0.01126971    -0.83667477    -1.13461367
C     -0.02403471    -0.32878793    -2.53375710
C      0.02800254    -2.09735426    -0.61180908
N      0.06130299    -2.07131936     0.77475395
C      0.06417011    -0.80069827     1.06629301
O      0.09214338    -0.26114263     2.30137771
H      0.90632096     1.85928326    -0.54286375
H     -0.87134933     1.85346586    -0.50083237
H      0.05397604     1.80660322     1.01469289
H      0.85151163     0.28518584    -2.78196276
H     -0.03825525    -1.17481882    -3.22505964
H     -0.91414490     0.27998655    -2.73928913
H      0.01804243    -3.03201282    -1.15199096
H      0.10928115    -1.00742526     2.91327899
      17
Molecule       5111 -1637.60769622   CN1C(N)=CC=C1N
C     -0.12905569     1.44017717     0.01100235
N     -0.01213161    -0.00144208     0.00225840
C      0.01731603    -0.79894783    -1.12687478
N     -0.06358325    -0.19444965    -2.40252077
C      0.04491175    -2.11310590    -0.72272161
C      0.05314074    -2.12094651     0.70328398
C      0.03019170    -0.81120048     1.12192541
N     -0.03674566    -0.22102289     2.40496594
H      0.85052768     1.93640925     0.01101428
H     -0.67260848     1.75259444    -0.88247614
H     -0.66753044     1.74250581     0.91105152
H      0.84055088     0.12624868    -2.74036041
H     -0.42093701    -0.85759098    -3.07935192
H      0.07329434    -2.97109204    -1.37764685
H      0.08900266    -2.98601112     1.34845255
H     -0.37871073    -0.89435153     3.07967878
H      0.86965045     0.10353699     2.73292508
      16
Molecule       5112 -1572.38498952   CN1C(N)=CC=C1O
C     -0.06189699     1.45464072     0.03909848
N      0.01832009     0.00960510     0.00706913
C      0.00381069    -0.79728596    -1.13344026
N     -0.11733657    -0.18742658    -2.40395490
C      0.08598595    -2.10331187    -0.71869955
C      0.15480817    -2.11420604     0.70882938
C      0.11588954    -0.79863732     1.10230362
O      0.15528074    -0.19188714     2.32076230
H      0.87808313     1.89894391     0.38399598
H     -0.27166961     1.79350895    -0.97549748
H     -0.86142653     1.77950421     0.71079777
H      0.74791271    -0.22018685    -2.93393951
H     -0.83478897    -0.63390150    -2.96295401
H      0.09720086    -2.96626412    -1.36753091
H      0.22830145    -2.97422163     1.35660454
H      0.21682618    -0.87795054     2.99175963
      15
Molecule       5113 -1466.62893618   CN1C(N)=CN=C1O
C     -0.07188404     1.47621380     0.01323531
N      0.02031825     0.03145243    -0.00376836
C      0.01533578    -0.80672716    -1.13084421
N     -0.12942149    -0.24678139    -2.41589288
C      0.10211594    -2.07624912    -0.63390051
N      0.16184062    -2.06480402     0.75149082
C      0.11831107    -0.79806173     1.06366064
O      0.16242128    -0.27485815     2.30515891
H      0.90083007     1.93931399     0.21196511
H     -0.42828637     1.79879830    -0.96603476
H     -0.77313605     1.79645104     0.78720274
H      0.75471682    -0.14994555    -2.90584908
H     -0.74595106    -0.80409000    -2.99419684
H      0.11910396    -3.00253361    -1.18812915
H      0.22082831    -1.02835316     2.90604505
      15
Molecule       5114 -1506.18650559   CN1C(O)=CC=C1O
C      0.01176721     1.45758982     0.00967959
N      0.03364488     0.00969293     0.00186744
C      0.06195568    -0.79824582    -1.11491146
O      0.04165232    -0.17145652    -2.32479120
C      0.10537527    -2.10871900    -0.73083001
C      0.11235439    -2.11654187     0.71079557
C      0.07295062    -0.81032087     1.10951578
O      0.06488113    -0.19686426     2.32636292
H      1.02311305     1.88059156     0.00276724
H     -0.51995111     1.81151986    -0.87470629
H     -0.50377458     1.80165035     0.90738547
H     -0.02870735    -0.84627106    -3.00592590
H      0.13143624    -2.96821615    -1.38234314
H      0.14486845    -2.98305191     1.35265745
H     -0.00275686    -0.87888362     3.00056161
      16
Molecule       5115 -1582.94848392   CN1C(O)=CN=C1C
C      0.04446914     1.45448746     0.00923870
N      0.04042558     0.00534568     0.00465720
C      0.05674047    -0.80068475    -1.10934253
O      0.07869414    -0.20626498    -2.33003424
C      0.04577794    -2.09326337    -0.66480823
N      0.02276054    -2.10146905     0.71743800
C      0.01998356    -0.84578933     1.09365244
C     -0.00202227    -0.35304789     2.50006636
H      0.92655447     1.84240022     0.52850144
H      0.06198048     1.80584035    -1.02241700
H     -0.85159417     1.84739716     0.50002047
H      0.08771622    -0.89567468    -3.00065340
H      0.05289950    -3.00323274    -1.24481879
H      0.87901177     0.25429440     2.74288221
H     -0.88724843     0.25920600     2.71352520
H     -0.01545810    -1.21885998     3.16342981
      14
Molecule       5116 -1400.00186329   CN1C(O)=CN=C1O
C     -0.00486182     1.50702117     0.02801228
N      0.07836339     0.06061794     0.00800174
C      0.02329546    -0.76256316    -1.10628872
O     -0.10662157    -0.15834103    -2.31555034
C      0.12397554    -2.04525438    -0.66146350
N      0.24018387    -2.04680926     0.73181711
C      0.20491680    -0.79356444     1.06767371
O      0.28175572    -0.28209364     2.31351978
H      0.31454654     1.85641517     1.00991044
H      0.64949201     1.92894788    -0.73837652
H     -1.02780706     1.85038356    -0.15824484
H     -0.08540317    -0.83754174    -2.99642552
H      0.12346574    -2.96031321    -1.23176249
H      0.38672984    -1.03965708     2.90242378
      19
Molecule       5117 -1879.67574898   CN1C=CC(C)=C1C
C     -0.00461556     1.44109844     0.03247648
N      0.02173246    -0.00419716     0.01918482
C      0.05425982    -0.78506136    -1.11027952
C      0.07175868    -2.10073705    -0.72273593
C      0.04913556    -2.13294216     0.70333075
C      0.05801297    -3.37140565     1.54980871
C      0.01834113    -0.81944437     1.13704750
C     -0.01453585    -0.24090400     2.51374045
H      0.86704149     1.85449945     0.55235659
H      0.00644302     1.80464033    -0.99657474
H     -0.90788169     1.82250919     0.52199179
H      0.06177829    -0.33016931    -2.08850262
H      0.09789298    -2.95554371    -1.38224494
H      0.95304932    -3.97910824     1.36937182
H      0.03587409    -3.13771569     2.61807221
H     -0.80740837    -4.01169134     1.34001729
H      0.85324559     0.39908434     2.72132616
H     -0.91096218     0.36752418     2.69244247
H     -0.01237183    -1.03956170     3.25815854
      18
Molecule       5118 -1758.63168245   CN1C=CC(C)=C1N
C     -0.09118587     1.45202772     0.00206405
N      0.01932248     0.00943691    -0.00811481
C      0.12188713    -0.77785608    -1.12635550
C      0.18172921    -2.09213356    -0.72866311
C      0.09752798    -2.12063192     0.69317375
C      0.12447579    -3.32898583     1.57935414
C     -0.00467762    -0.80547096     1.10974138
N     -0.07473484    -0.21653379     2.39463131
H      0.59155630     1.88327714    -0.73522788
H     -1.11028123     1.78542447    -0.22995986
H      0.17494477     1.81037455     0.99723556
H      0.13916626    -0.33319804    -2.10899948
H      0.27576022    -2.94656100    -1.38269109
H      1.10938699    -3.81287738     1.59740997
H     -0.12789763    -3.06661431     2.61238740
H     -0.59540131    -4.08745934     1.25087186
H     -1.01310221    -0.23212434     2.78340019
H      0.53481564    -0.68988799     3.05059111
      17
Molecule       5119 -1692.84609976   CN1C=CC(C)=C1O
C      0.09215821     1.45514480     0.00706638
N     -0.02407865     0.01325386    -0.00697960
C     -0.22535826    -0.78651294    -1.11841258
C     -0.20129855    -2.09450009    -0.71244953
C      0.03337328    -2.12266304     0.70008083
C      0.13005077    -3.32275267     1.59288349
C      0.13628781    -0.80255690     1.07934017
O      0.36697929    -0.20538446     2.28251942
H      1.13704512     1.78295161    -0.05033818
H     -0.45134117     1.86491561    -0.84691907
H     -0.34242052     1.85241911     0.92664264
H     -0.36555030    -0.34000664    -2.08929774
H     -0.34081637    -2.95634399    -1.34810931
H      0.57648356    -3.07412447     2.56433333
H     -0.84589119    -3.78195511     1.79743399
H      0.76363938    -4.10027239     1.15185242
H      0.30164592    -0.87873184     2.96626833
      18
Molecule       5120 -1757.01145300   CN1C=CC(N)=C1C
C      0.01591087     1.44091705     0.01436640
N      0.02063952    -0.00386014     0.02171338
C     -0.01073579    -0.80071751    -1.09338065
C     -0.00988546    -2.11559339    -0.68919306
C      0.01063096    -2.11565779     0.73433897
N     -0.01994574    -3.23949182     1.60367797
C      0.01752124    -0.79874932     1.15549436
C      0.00885363    -0.25074950     2.54201724
H      0.87183555     1.84366406     0.56696746
H      0.07817305     1.79001775    -1.01802892
H     -0.90048278     1.84585053     0.45968981
H     -0.02374937    -0.36238626    -2.07887647
H     -0.01720321    -2.98141450    -1.33477622
H     -0.17025120    -4.09306734     1.07946836
H      0.85100132    -3.35017396     2.11235737
H      0.96945603     0.18851054     2.84624041
H     -0.75566860     0.52388334     2.68081415
H     -0.21729277    -1.06461717     3.23634046
      16
Molecule       5121 -1572.13335822   CN1C=CC(N)=C1O
C      0.04136253     1.46160252     0.00087150
N     -0.02910214     0.01656405    -0.00430876
C     -0.13926867    -0.80042890    -1.12231449
C     -0.09267730    -2.10895019    -0.71306310
C      0.05854410    -2.10596857     0.71070453
N      0.15232704    -3.14513911     1.68713643
C      0.09676237    -0.78473936     1.09116880
O      0.22868211    -0.25289513     2.32734204
H      1.06970174     1.82217719    -0.12244377
H     -0.56941361     1.85749366    -0.81407742
H     -0.34601721     1.84046606     0.94846820
H     -0.24477628    -0.36182386    -2.10109537
H     -0.16979383    -2.97522738    -1.35320466
H      0.95407920    -3.74659460     1.52157588
H     -0.66685483    -3.74581760     1.67844107
H      0.27255182    -1.02292997     2.91481663
      17
Molecule       5122 -1692.13324900   CN1C=CC(O)=C1C
C     -0.03399881     1.43652867     0.01298638
N      0.00583444    -0.00768899     0.01446141
C      0.00255516    -0.80051030    -1.10010780
C      0.04807881    -2.11934958    -0.70318102
C      0.07994714    -2.10942848     0.71639468
O      0.12888428    -3.17972302     1.57078765
C      0.05354469    -0.80136539     1.15164332
C      0.06999400    -0.25832083     2.53958650
H      0.85385340     1.86192427     0.49409644
H     -0.06777042     1.78795291    -1.01985053
H     -0.92058940     1.81295228     0.53543362
H     -0.03186981    -0.36327374    -2.08547458
H      0.05727155    -2.98271328    -1.35194511
H      0.13954713    -3.98397804     1.04567856
H      0.94107053     0.38068448     2.73697349
H     -0.82434586     0.33341097     2.77634595
H      0.10804241    -1.09322662     3.24289205
      16
Molecule       5123 -1570.41335477   CN1C=CC(O)=C1N
C      0.00268779     1.45429627    -0.01902495
N      0.07329943     0.00926283    -0.00704226
C      0.13996446    -0.79818089    -1.10534053
C      0.13872160    -2.11584941    -0.69160086
C      0.05706361    -2.09372845     0.72347375
O      0.03284634    -3.14499127     1.60303146
C      0.01328679    -0.77793859     1.13656793
N     -0.02626402    -0.19209173     2.42041152
H      0.69791873     1.85568999    -0.76134518
H     -1.00724503     1.81121643    -0.25545390
H      0.27690689     1.81846948     0.97178549
H      0.17608560    -0.37697892    -2.09739799
H      0.19522030    -2.98523831    -1.32993470
H      0.14592730    -3.95778358     1.10299936
H      0.64186505    -0.64023664     3.03890424
H     -0.93894074    -0.28952350     2.85667960
      15
Molecule       5124 -1503.88229082   CN1C=CC(O)=C1O
C     -0.10322197     1.44421500     0.01267235
N      0.07895475     0.00918912    -0.01258860
C      0.19588902    -0.78705713    -1.13828160
C      0.28763280    -2.09960732    -0.74094724
C      0.20381153    -2.10745119     0.68175918
O      0.31587166    -3.15333900     1.57798160
C      0.07087059    -0.80185357     1.08807244
O     -0.03538042    -0.26090574     2.32920101
H      0.28958330     1.86794016    -0.91383719
H     -1.15983311     1.72117186     0.10769186
H      0.44213694     1.87295629     0.85639274
H      0.20760407    -0.33942627    -2.11831402
H      0.41523499    -2.95551375    -1.38551887
H     -0.37080332    -3.80002098     1.38519659
H      0.04458575    -0.99601363     2.94913478
      18
Molecule       5125 -1769.78378073   CN1C=NC(C)=C1C
C      0.00680546     1.44602176     0.02348536
N      0.03632706     0.00012185     0.03787695
C      0.08283388    -0.82097350    -1.04988405
N      0.10001538    -2.08819253    -0.71720921
C      0.06294473    -2.10643504     0.66257812
C      0.06942193    -3.40100339     1.41084544
C      0.02296044    -0.82164921     1.15664119
C     -0.02599303    -0.27432179     2.54318950
H      0.87283995     1.86695233     0.54509397
H      0.02782991     1.78897495    -1.01275778
H     -0.90288693     1.83021640     0.49690709
H      0.10194851    -0.42538864    -2.05568617
H      0.96890356    -3.98291975     1.18143293
H      0.03629969    -3.24451952     2.49250645
H     -0.79092336    -4.01975291     1.13286628
H      0.83811871     0.36237856     2.77299373
H     -0.92680169     0.32597439     2.72505055
H     -0.02877647    -1.09212218     3.26668657
      16
Molecule       5126 -1581.81896687   CN1C=NC(C)=C1O
C      0.07672251     1.45986010     0.00445109
N     -0.03733487     0.01700760     0.01534798
C     -0.38536985    -0.81515810    -1.01964108
N     -0.39051713    -2.07319719    -0.66217355
C     -0.02999032    -2.09526408     0.67437570
C      0.07880398    -3.36476462     1.45464856
C      0.18751222    -0.80619978     1.09129538
O      0.55260059    -0.22614738     2.26497767
H      1.09341433     1.77427256     0.25832107
H     -0.16551710     1.82061975    -0.99669460
H     -0.61447864     1.91274965     0.72145358
H     -0.61927483    -0.42495182    -1.99927269
H      0.37429784    -3.17700417     2.49403387
H     -0.87443488    -3.90447942     1.47879503
H      0.82378269    -4.04090490     1.02059353
H      0.67336280    -0.92089933     2.91963356
      17
Molecule       5127 -1649.53414119   CN1C=NC(N)=C1C
C      0.03349714     1.43806349     0.00802271
N      0.00694468    -0.00675462     0.03585463
C     -0.03836582    -0.83459999    -1.04056778
N     -0.04569712    -2.10474160    -0.69471054
C     -0.01321802    -2.10084469     0.67675815
N     -0.06334367    -3.30199077     1.40694190
C      0.00996188    -0.81499413     1.16982132
C      0.01647691    -0.29260226     2.56468963
H      0.93613968     1.82754390     0.49070530
H      0.02486669     1.77113767    -1.03165843
H     -0.84008251     1.86207084     0.51459235
H     -0.06132183    -0.45320764    -2.05107146
H     -0.03672837    -4.08273314     0.76160104
H      0.70550039    -3.39601705     2.05998585
H      0.97726248     0.15017342     2.86185736
H     -0.75447210     0.47083650     2.72865007
H     -0.19388170    -1.11573543     3.25299589
      15
Molecule       5128 -1462.67625403   CN1C=NC(N)=C1O
C      0.02572896     1.46392573    -0.00248630
N     -0.02367522     0.01743197     0.01584088
C     -0.25911933    -0.83766209    -1.03891309
N     -0.23510160    -2.09592375    -0.67625648
C      0.02761602    -2.08305128     0.67908770
N      0.15315896    -3.20218985     1.54067609
C      0.15794137    -0.78917587     1.10734765
O      0.41276888    -0.26039598     2.32348139
H      1.00612997     1.82580488     0.32120348
H     -0.15854952     1.80601350    -1.02248077
H     -0.73605690     1.88966688     0.65734103
H     -0.43778328    -0.45856568    -2.03425980
H      0.89784848    -3.81924297     1.22725609
H     -0.69637805    -3.76059382     1.53569960
H      0.49909896    -1.02068125     2.91606519
      16
Molecule       5129 -1586.41484623   CN1C=NC(O)=C1C
C     -0.03282135     1.43857937     0.00403171
N      0.00849019    -0.00635759     0.03525730
C      0.01400889    -0.83664117    -1.03833293
N      0.05679959    -2.10743912    -0.68509474
C      0.08015001    -2.08493057     0.67726645
O      0.12592599    -3.22645106     1.40684785
C      0.05186483    -0.80572568     1.17719864
C      0.06128988    -0.28423064     2.57143462
H      0.85479889     1.87007433     0.47837976
H     -0.06575177     1.76807464    -1.03624735
H     -0.92104678     1.81971889     0.51854301
H     -0.01460669    -0.46221486    -2.05084898
H      0.13552623    -3.94951237     0.76859862
H      0.93152587     0.35115306     2.78218384
H     -0.83541773     0.30160007     2.81258352
H      0.09687778    -1.12995256     3.26191170
      15
Molecule       5130 -1464.23687008   CN1C=NC(O)=C1N
C     -0.00244116     1.45100084    -0.01868219
N     -0.00548289     0.00405975     0.01366536
C     -0.01230480    -0.84051247    -1.04302980
N      0.02158693    -2.11057834    -0.67126382
C      0.06249164    -2.07294893     0.68717033
O      0.09383925    -3.20077742     1.43848448
C      0.05004174    -0.78401625     1.16615462
N      0.03302910    -0.20260745     2.44841222
H      1.00516198     1.85425786     0.13040669
H     -0.37812218     1.78670644    -0.98734307
H     -0.64468556     1.83487785     0.77581683
H     -0.03943914    -0.48588944    -2.06258833
H      0.07086962    -3.93607196     0.81432746
H      0.92287744    -0.29940741     2.92822832
H     -0.67227112    -0.63136938     3.03803382
      14
Molecule       5131 -1396.43447195   CN1C=NC(O)=C1O
C     -0.06028643     1.45292849    -0.00062942
N     -0.01597106     0.00644420     0.01687866
C     -0.12311059    -0.85101929    -1.04200892
N     -0.03908076    -2.11145894    -0.66444686
C      0.12865449    -2.07372254     0.68736779
O      0.25792779    -3.18750916     1.46112250
C      0.14683443    -0.78083519     1.13616167
O      0.28212697    -0.19430191     2.35596629
H      0.87074897     1.87631869     0.38758188
H     -0.19857336     1.78398029    -1.03125984
H     -0.89014262     1.82504105     0.60737220
H     -0.25964999    -0.49504711    -2.05115825
H      0.20455037    -3.94039085     0.86140547
H      0.38372589    -0.89875581     3.00487125
      16
Molecule       5132 -1594.85422107   CN1C=CN(C)C1=O
C     -0.01725305     1.43551797     0.01797679
N      0.05478095    -0.00621861    -0.03129125
C      0.18617355    -0.80756442    -1.16167913
C      0.21332851    -2.09269111    -0.75260864
N      0.09874475    -2.09788981     0.63448880
C      0.08113251    -3.24759549     1.50860964
C     -0.00240199    -0.79594210     1.11144989
O     -0.11573946    -0.42935319     2.27064077
H      0.88986852     1.89377952    -0.39091406
H     -0.88397028     1.81014595    -0.53746049
H     -0.11713438     1.71367872     1.06859756
H      0.24791005    -0.38807836    -2.15109625
H      0.30316596    -3.00401954    -1.31841411
H     -0.76382271    -3.90704351     1.28225808
H      1.00999362    -3.82283802     1.42875005
H     -0.02089127    -2.87113458     2.52793379
      15
Molecule       5133 -1596.03519390   C#CCC1=CC=CN1
C     -0.14060949    -0.99887568    -0.83101845
C     -0.04619260     0.03126122    -0.21825548
C      0.09129689     1.30705458     0.48095564
C      1.45164144     1.93319757     0.31963079
C      2.13938102     2.81291675     1.12621384
C      3.35933424     3.13468943     0.46718350
C      3.38009996     2.43958228    -0.71911900
N      2.21409602     1.72120159    -0.80024879
H     -0.23922839    -1.92223671    -1.34629563
H     -0.69443982     1.98732338     0.11942320
H     -0.10821763     1.16572639     1.54963004
H      1.80043771     3.18657309     2.08090359
H      4.13193124     3.79692796     0.82654710
H      4.12036716     2.38656728    -1.50093136
H      1.96929102     1.06600424    -1.52385660
      14
Molecule       5134 -1523.50137437   C#CCC1=CC=CO1
C     -0.01693042    -1.25032230     0.29845745
C      0.00727821    -0.06112761     0.13236149
C      0.03682423     1.38820391    -0.06707399
C      1.41771070     1.95903437    -0.16340382
C      2.10007050     2.57508461    -1.16527539
C      3.38963430     2.90742445    -0.63247211
C      3.38757525     2.46612494     0.65065802
O      2.19383416     1.88764527     0.95342384
H     -0.03408014    -2.30162424     0.44569158
H     -0.49747900     1.64588620    -0.98836164
H     -0.50878695     1.87570527     0.75247668
H      1.73365457     2.76630688    -2.16181109
H      4.20053821     3.40546414    -1.14008318
H      4.11275269     2.48265920     1.44718722
      14
Molecule       5135 -1482.87452882   C#CCC1=CN=CN1
C     -0.08966384    -1.05325813    -0.73559072
C     -0.02864332     0.01079085    -0.17972195
C      0.07025296     1.32697781     0.44789719
C      1.42184243     1.96324737     0.27803383
C      2.13865115     2.83897450     1.05260893
N      3.32209871     3.18173994     0.43874659
C      3.32604706     2.51958175    -0.69457406
N      2.19562611     1.77209987    -0.84541115
H     -0.15848612    -2.00565401    -1.20065771
H     -0.71560506     1.97347282     0.03023658
H     -0.14785958     1.24731972     1.51901009
H      1.86685210     3.24171166     2.01712187
H      4.10950318     2.53476158    -1.43741610
H      1.97942476     1.12857848    -1.58973176
      13
Molecule       5136 -1411.17090433   C#CCC1=CN=CO1
C      0.01269692    -1.25399757     0.27289804
C      0.01793288    -0.06323145     0.11896297
C      0.02555611     1.38807211    -0.06416921
C      1.39621392     1.97875014    -0.13874722
C      2.09509707     2.64637142    -1.08804806
N      3.35049034     2.98145756    -0.59181223
C      3.34564003     2.50672683     0.60893518
O      2.19864567     1.88404102     0.96781398
H      0.01031092    -2.30722838     0.40816818
H     -0.49989550     1.64967401    -0.98970003
H     -0.53701840     1.86030084     0.75272472
H      1.79054060     2.90838559    -2.08890822
H      4.12800098     2.54402885     1.35047184
      14
Molecule       5137 -1485.12352276   C#CCC1=NC=CN1
C     -0.39761117    -0.63506997    -1.11323179
C     -0.10967121     0.17053466    -0.26866778
C      0.26868883     1.15780659     0.73670923
C      1.52373641     1.91461868     0.38805980
N      2.07224592     2.85440694     1.12571200
C      3.18710480     3.26119192     0.42814706
C      3.30905574     2.55806543    -0.74063973
N      2.23383973     1.69704460    -0.75278717
H     -0.67685989    -1.35495875    -1.84257836
H     -0.55014892     1.87362834     0.88156680
H      0.40772428     0.66547218     1.70736296
H      3.83561137     4.03573056     0.80838957
H      4.03018071     2.58291316    -1.54012281
H      1.99428385     1.02222868    -1.46115490
      13
Molecule       5138 -1412.20064736   C#CCC1=NC=CO1
C     -0.04319747    -1.17847820     0.33578739
C      0.00130121    -0.00098660     0.10597626
C      0.04939566     1.43238439    -0.17164911
C      1.43544969     2.00030712    -0.17036592
N      2.02569152     2.64964074    -1.12227004
C      3.27405497     2.97039269    -0.59972428
C      3.36356022     2.48435208     0.65856209
O      2.18395427     1.85731489     0.95051959
H     -0.08022841    -2.22039300     0.53720369
H     -0.37610500     1.64870277    -1.15610715
H     -0.56406886     1.96808621     0.56548491
H      4.00486140     3.52098609    -1.16993697
H      4.11368347     2.48195478     1.43006719
      14
Molecule       5139 -1513.74862221   N#CCC1=CC=CN1
N     -0.19354768    -0.84077729    -1.05776386
C     -0.10009234     0.11870878    -0.42047816
C      0.04677044     1.36567991     0.33535553
C      1.43331484     1.93847557     0.24579021
C      2.17187941     2.63145025     1.17795494
C      3.39760709     3.00506358     0.55982733
C      3.37051955     2.52440898    -0.72784434
N      2.17032755     1.88636146    -0.91187969
H     -0.71219003     2.06815551    -0.03806688
H     -0.19938468     1.17561473     1.38479429
H      1.86194761     2.84973055     2.18881207
H      4.20516898     3.55941619     1.01197818
H      4.09942276     2.57155315    -1.52050109
H      1.90065399     1.37843568    -1.73798095
      13
Molecule       5140 -1441.16271940   N#CCC1=CC=CO1
N     -0.04118601    -1.14523252     0.52122727
C     -0.00966158    -0.01554401     0.28328108
C      0.02722183     1.42099685    -0.01879900
C      1.41360470     1.96845155    -0.13624851
C      2.12904211     2.46739564    -1.17867352
C      3.40519835     2.84425298    -0.64484382
C      3.36169379     2.54167348     0.67744149
O      2.15385590     2.00869286     1.00507362
H     -0.50121184     1.59361412    -0.96123084
H     -0.53188884     1.94905826     0.76358073
H      1.79442015     2.55412686    -2.20059989
H      4.23536546     3.27899979    -1.17834825
H      4.06396216     2.63660138     1.48873766
      13
Molecule       5141 -1400.01064842   N#CCC1=CN=CN1
N     -0.12971302    -0.93910936    -0.90304952
C     -0.06821435     0.06631948    -0.33702687
C      0.03775744     1.36896916     0.32683730
C      1.41091396     1.96345022     0.21898548
C      2.17123835     2.67739104     1.10835637
N      3.35836649     3.06621814     0.53400785
C      3.32324244     2.58981211    -0.68830095
N      2.16203894     1.91963816    -0.93711623
H     -0.72581832     2.02728512    -0.11063192
H     -0.22196476     1.25418642     1.38387597
H      1.92616278     2.93365978     2.12840948
H      4.09884578     2.69064794    -1.43257949
H      1.92359600     1.41593825    -1.77669580
      12
Molecule       5142 -1328.05225508   N#CCC1=CN=CO1
N     -0.01236702    -1.15629272     0.50626160
C      0.00431004    -0.02633348     0.26924858
C      0.02226172     1.41085049    -0.02906522
C      1.39909594     1.97836038    -0.12715654
C      2.12812918     2.53925821    -1.12128867
N      3.37025248     2.91520083    -0.62470849
C      3.32907944     2.56622209     0.61791002
O      2.16663322     1.99128159     1.00638636
H     -0.49392750     1.57981389    -0.97923486
H     -0.55586892     1.93023329     0.74527314
H      1.85436359     2.69912871    -2.15215964
H      4.09126859     2.67348848     1.37337746
      13
Molecule       5143 -1402.21508918   N#CCC1=NC=CN1
N     -0.58927772    -0.17188568    -1.44791477
C     -0.26046273     0.42733756    -0.51631192
C      0.20914351     1.20563395     0.62751467
C      1.50338419     1.92036685     0.33987332
N      2.13699745     2.68495590     1.19823467
C      3.25602388     3.12962487     0.53147252
C      3.29161338     2.62464686    -0.74086730
N      2.15916824     1.84848691    -0.85217893
H     -0.56345343     1.93049399     0.90865487
H      0.33435138     0.53794148     1.48766379
H      3.96837761     3.78609290     1.00683407
H      3.98791117     2.73562083    -1.55478332
H      1.86311402     1.32256544    -1.65946209
      12
Molecule       5144 -1329.04121000   N#CCC1=NC=CO1
N     -0.07255996    -1.10645979     0.41778283
C     -0.02078107     0.01980843     0.16911969
C      0.03544713     1.45057553    -0.14210616
C      1.42794683     1.99867521    -0.15625376
N      2.02759223     2.59645642    -1.13361008
C      3.27753508     2.92395586    -0.61915733
C      3.35510923     2.49208146     0.66011137
O      2.16570525     1.89432413     0.97378399
H     -0.39609264     1.62773056    -1.13042941
H     -0.57953847     1.98854243     0.58978079
H      4.01753570     3.43959648    -1.20939885
H      4.10160208     2.51267381     1.43475679
      15
Molecule       5145 -1594.74315190   C#CCC1=CNC=C1
C     -0.31295420    -0.93966672     0.92964958
C     -0.09005458     0.01245295     0.23073858
C      0.18342804     1.16937096    -0.61658089
C      1.49314663     1.85861264    -0.31885877
C      2.41549948     1.50965998     0.63977845
N      3.45677223     2.40091528     0.56823157
C      3.21681878     3.31740348    -0.42258357
C      2.00503355     3.00771502    -0.99236562
H     -0.51941825    -1.78221012     1.54158089
H      0.16154954     0.84966049    -1.66807980
H     -0.64517889     1.88457045    -0.51529707
H      2.40593314     0.70497552     1.35589899
H      4.27159079     2.38247140     1.15511107
H      3.92136964     4.10487394    -0.63680279
H      1.53206821     3.54188688    -1.80299354
      14
Molecule       5146 -1483.91368450   C#CCC1=CNC=N1
C     -0.49259794    -0.71420323    -1.04900426
C     -0.12484618     0.09354884    -0.23870057
C      0.32517457     1.07503481     0.74221971
C      1.56082127     1.82682179     0.32750621
C      2.29986519     1.71310248    -0.81988398
N      3.31938022     2.63169520    -0.68656890
C      3.15250872     3.24823340     0.51606330
N      2.10218567     2.78748933     1.15430175
H     -0.82690919    -1.43088546    -1.75733249
H     -0.48190684     1.79253192     0.94187131
H      0.51335192     0.57612366     1.70228939
H      2.19589637     1.08472982    -1.68728749
H      4.04905773     2.80974724    -1.35561865
H      3.82245671     4.01804917     0.86910969
      14
Molecule       5147 -1521.85980960   C#CCC1=COC=C1
C     -0.08600480    -1.19624742    -0.40506829
C     -0.03622643    -0.03378404    -0.10552780
C      0.02890251     1.38462844     0.24355726
C      1.40720341     1.97715551     0.10094774
C      2.10667838     2.65386785     1.04966604
O      3.30689341     3.06836379     0.56365587
C      3.37423212     2.64264256    -0.72559057
C      2.24616133     1.97086567    -1.06647767
H     -0.12975707    -2.22543685    -0.66203306
H     -0.68033119     1.93564934    -0.38976017
H     -0.32068727     1.52352313     1.27372143
H      1.89819440     2.91297463     2.07489098
H      4.27945365     2.89319997    -1.25348743
H      2.02779207     1.51271299    -2.01835299
      13
Molecule       5148 -1412.09083321   C#CCC1=COC=N1
C     -0.48490415    -0.75168042    -1.01010054
C     -0.12872326     0.08015464    -0.21999431
C      0.31032886     1.09223917     0.73429642
C      1.55667399     1.81418831     0.31194872
C      2.31984206     1.67243659    -0.79725649
O      3.35383183     2.56637155    -0.71793310
C      3.15036984     3.20539199     0.45367678
N      2.11013502     2.81220895     1.11128464
H     -0.80940417    -1.48973275    -1.70120224
H     -0.49023702     1.82671734     0.89378535
H      0.48134181     0.63028958     1.71569872
H      2.28179749     1.04362464    -1.66830728
H      3.86376262     3.96875627     0.72198579
      14
Molecule       5149 -1513.18951127   N#CCC1=CNC=C1
N     -0.16821618    -1.09700709    -0.63986719
C     -0.09226677     0.00749379    -0.30891022
C      0.00393579     1.41320713     0.10176446
C      1.40632508     1.95939017     0.03729613
C      2.14147898     2.41438559     1.10856236
N      3.35315096     2.84226972     0.63344602
C      3.40839906     2.66619653    -0.72556195
C      2.21382069     2.11981217    -1.12684679
H     -0.67493553     1.99220031    -0.53722609
H     -0.38772421     1.49660390     1.12136311
H      1.89958769     2.46576405     2.15821410
H      4.09091135     3.22508364     1.19782800
H      4.28646467     2.94115404    -1.28703169
H      1.94440110     1.85329441    -2.13739171
      13
Molecule       5150 -1402.46546546   N#CCC1=CNC=N1
N     -0.69772117    -0.27267280    -1.35618873
C     -0.29373466     0.35555139    -0.47484999
C      0.23504298     1.15670613     0.62735288
C      1.51202294     1.86660184     0.27086807
C      2.21160965     1.85619028    -0.90679138
N      3.29731285     2.67360370    -0.68379535
C      3.20528474     3.13147759     0.59527062
N      2.13860196     2.66377795     1.20108100
H     -0.52811818     1.88267417     0.93336051
H      0.39535889     0.50290147     1.49333095
H      2.04157168     1.36088261    -1.84755332
H      4.02255866     2.88866897    -1.34727051
H      3.93832892     3.79690594     1.02587639
      13
Molecule       5151 -1439.84557702   N#CCC1=COC=C1
N     -0.15076110    -1.10245938    -0.54813851
C     -0.07992003     0.00169814    -0.21604776
C      0.01034975     1.40790228     0.19078143
C      1.40211314     1.96836284     0.07474046
C      2.13060162     2.53771874     1.07145029
O      3.33307163     2.95854949     0.60551304
C      3.37516580     2.64679643    -0.71707627
C      2.22424937     2.04080116    -1.10185655
H     -0.69281098     1.97964649    -0.42814822
H     -0.34579254     1.49245501     1.22288646
H      1.94041310     2.71130662     2.11806629
H      4.28157147     2.91730760    -1.23255305
H      1.98310942     1.67697527    -2.08843038
      12
Molecule       5152 -1329.53756999   N#CCC1=COC=N1
N     -0.58927513    -0.48893624    -1.21779840
C     -0.20423856     0.19871166    -0.37357202
C      0.29863159     1.07455132     0.68313957
C      1.54953833     1.80179410     0.28608798
C      2.25974915     1.76810582    -0.86639749
O      3.32302091     2.61564961    -0.72677475
C      3.19009853     3.11856924     0.51893299
N      2.16476867     2.68005730     1.17192251
H     -0.48358757     1.79487734     0.95158434
H      0.48331039     0.47672409     1.58387304
H      2.16564050     1.24786283    -1.80326192
H      3.93897575     3.82414587     0.84240267
      15
Molecule       5153 -1588.45487951   C#CCN1C=CC=C1
C     -0.03071661    -1.22602334    -0.00551656
C     -0.00413733    -0.02545633     0.00166561
C      0.01988301     1.43806385     0.01027036
N      1.35700168     2.00755580     0.00038529
C      2.12156018     2.26135202     1.11441719
C      3.35107431     2.71119399     0.69614023
C      3.33577254     2.72241010    -0.72693157
C      2.09747160     2.27901024    -1.12569753
H     -0.04706229    -2.28795244    -0.01194518
H     -0.52296979     1.82329763    -0.86002796
H     -0.50571814     1.81267994     0.89568448
H      1.72003392     2.09747950     2.10200152
H      4.16497797     3.01106348     1.33818924
H      4.13571396     3.03252257    -1.38153882
H      1.67474977     2.13068159    -2.10687533
      14
Molecule       5154 -1475.62177438   C#CCN1C=CN=C1
C     -0.05203351    -1.21376762     0.30811677
C     -0.00636737    -0.03373161     0.09202330
C      0.03474573     1.40559896    -0.15488760
N      1.37285518     1.97271584    -0.06475377
C      2.18499522     2.00614190     1.04961435
C      3.32517918     2.65047204     0.65030375
N      3.23970033     3.01455196    -0.67422995
C      2.06208723     2.59211824    -1.06860617
H     -0.08678747    -2.25950502     0.49171734
H     -0.34522295     1.62576728    -1.15794951
H     -0.62778750     1.92061490     0.55188627
H      1.87766828     1.56767272     1.98444317
H      4.20186461     2.87324559     1.23931903
H      1.64344592     2.70070758    -2.05888592
      14
Molecule       5155 -1504.63843973   N#CCN1C=CC=C1
N     -0.04428027    -1.17185564    -0.00613712
C     -0.01327517    -0.01752269     0.00108039
C      0.01371734     1.45575229     0.01043176
N      1.34691551     2.01021889     0.00051260
C      2.11557077     2.25520039     1.11737170
C      3.34696369     2.69159944     0.69656358
C      3.33165329     2.70289633    -0.72749907
C      2.09142685     2.27300841    -1.12859245
H     -0.53767361     1.82073905    -0.86184165
H     -0.52000976     1.80924211     0.89830680
H      1.71280067     2.09649306     2.10520769
H      4.16473940     2.98279241     1.33733211
H      4.13549823     3.00437556    -1.38101106
H      1.66747105     2.12991307    -2.10992774
      13
Molecule       5156 -1390.89105331   N#CCN1C=CN=C1
N     -0.08821811    -1.15108297     0.36378638
C     -0.03473642    -0.01474903     0.16682855
C      0.01670540     1.43566972    -0.07104660
N      1.35877875     1.97504710    -0.02424899
C      2.15733295     2.11703603     1.09474382
C      3.32586846     2.66175423     0.63791038
N      3.27230127     2.85868682    -0.72421697
C      2.08856159     2.43463744    -1.08816567
H     -0.40865691     1.64847728    -1.05608644
H     -0.61854570     1.93421438     0.66935872
H      1.81963458     1.81634040     2.07279616
H      4.20166403     2.92660192     1.21008580
H      1.68892390     2.43289056    -2.09220035
      14
Molecule       5157 -1443.16635713   N=CNC1=CC=CO1
N     -0.04380067     0.91265517    -0.92835290
C     -0.02025951     0.01651200    -0.02907792
N     -1.16610887    -0.49266311     0.55322138
C     -2.44006676     0.01167247     0.31056504
C     -3.47235951    -0.43425712    -0.45213548
C     -4.53647631     0.50771634    -0.28167377
C     -4.06397046     1.45375311     0.57209119
O     -2.79333151     1.17002369     0.94911319
H      0.90126567     1.12271274    -1.24031214
H      0.87793076    -0.46782482     0.37502316
H     -1.03735053    -1.09128969     1.35376247
H     -3.46420663    -1.31988932    -1.06688318
H     -5.51368053     0.48362189    -0.73744811
H     -4.48651182     2.35242904     0.99058345
      13
Molecule       5158 -1330.66645953   N=CNC1=CN=CO1
N      0.02758995     1.03013567    -0.76454951
C      0.00489830     0.03157523     0.01783568
N     -1.17552772    -0.52217471     0.48120413
C     -2.42822553     0.00352835     0.20885832
C     -3.48274153    -0.41247420    -0.53228004
N     -4.52071890     0.50072953    -0.41580749
C     -4.04424107     1.41275781     0.36942058
O     -2.78932402     1.19220081     0.80597480
H      0.98577650     1.27106896    -1.00558427
H      0.87674653    -0.50971530     0.40519248
H     -1.10367412    -1.25190847     1.17153458
H     -3.56251984    -1.29851098    -1.14122092
H     -4.52392089     2.31838064     0.70708604
      13
Molecule       5159 -1332.38771800   N=CNC1=NC=CO1
N      0.34494855     1.24011763     0.00344107
C      0.05849530     0.00575508     0.00148247
N     -1.23449528    -0.49239038     0.01133579
C     -2.42550412     0.19483949     0.02550676
N     -2.68334711     1.46164482     0.03104304
C     -4.07666862     1.50848443     0.04599068
C     -4.57973002     0.25709895     0.04715543
O     -3.51400166    -0.61920964     0.03482463
H      1.35587277     1.35952472    -0.00538689
H      0.77669162    -0.82328715    -0.00822005
H     -1.33726334    -1.49381100     0.00973317
H     -4.60366687     2.44933503     0.05397119
H     -5.55989008    -0.18486430     0.05566245
      14
Molecule       5160 -1445.80252441   N=COC1=CC=CN1
N     -0.21661643     1.32770291     0.05135993
C     -0.42740666     0.13898199    -0.30266306
O     -0.23417940    -0.86496235     0.59860197
C     -0.65654963    -2.11294583     0.24610530
C     -1.80874173    -2.58413161    -0.33448508
C     -1.66645639    -4.00341266    -0.40670093
C     -0.45072950    -4.33544681     0.13611700
N      0.16495012    -3.16679052     0.52943165
H     -0.37693854     1.95684930    -0.73261750
H     -0.75362928    -0.23259402    -1.28040186
H     -2.65590418    -1.99216455    -0.64118091
H     -2.39019916    -4.69686714    -0.80570298
H      0.02786757    -5.28905521     0.28460375
H      1.06787995    -3.07599221     0.96200560
      13
Molecule       5161 -1373.94453259   N=COC1=CC=CO1
N      0.05236514     1.21345108     0.27551887
C     -0.05420975     0.00407240    -0.04695249
O     -1.07484653    -0.73027543     0.49674638
C     -1.11333343    -2.05323012     0.24014366
C     -2.15478756    -2.86709878    -0.06180072
C     -1.59284156    -4.18777954    -0.12814333
C     -0.26861693    -4.06188790     0.13151426
O      0.04380327    -2.74784657     0.36953839
H      0.83803102     1.63714262    -0.21385461
H      0.57326822    -0.57522903    -0.72960944
H     -3.17663358    -2.56459003    -0.21711488
H     -2.11686851    -5.10488460    -0.34647152
H      0.55760605    -4.74980206     0.18360091
      13
Molecule       5162 -1331.46214153   N=COC1=CN=CN1
N     -0.16983685     1.34197571     0.08872246
C     -0.38988791     0.16466812    -0.29079506
O     -0.20448310    -0.85972356     0.59518486
C     -0.64438768    -2.09027200     0.22427794
C     -1.76787828    -2.56840623    -0.39545732
N     -1.69276930    -3.94307393    -0.48674534
C     -0.55808116    -4.27943599     0.07430919
N      0.12911732    -3.18415922     0.52342066
H     -0.32181479     1.99171597    -0.67994990
H     -0.71472363    -0.18796186    -1.27574672
H     -2.61859596    -2.01520358    -0.76020467
H     -0.17906985    -5.28288587     0.19435984
H      1.01996591    -3.15508178     0.99154161
      12
Molecule       5163 -1260.02709109   N=COC1=CN=CO1
N      0.05851239     1.21650313     0.32064193
C     -0.05192293     0.01939949    -0.03654017
O     -1.05572221    -0.73813001     0.51937581
C     -1.09499655    -2.04625454     0.22164165
C     -2.09952093    -2.87657617    -0.13976375
N     -1.58987607    -4.16940221    -0.22262888
C     -0.34230237    -4.04956965     0.07861885
O      0.04879221    -2.77769754     0.37355504
H      0.82579382     1.66405032    -0.17666940
H      0.55272806    -0.53797835    -0.75742860
H     -3.13119164    -2.64170357    -0.33882828
H      0.42229730    -4.80846386     0.12043409
      13
Molecule       5164 -1337.56969120   N=COC1=NC=CN1
N     -0.17884406     1.29562598     0.01014499
C     -0.03454993     0.04631787     0.00354307
O     -1.16552353    -0.72749128     0.00824050
C     -1.00587301    -2.07105250     0.00107224
N      0.09869219    -2.76381633    -0.00988232
C     -0.32381977    -4.08396132    -0.01278786
C     -1.68552177    -4.15928308    -0.00345204
N     -2.12159673    -2.84108125     0.00554360
H      0.73450554     1.74594994     0.00535200
H      0.88059876    -0.54714133    -0.00594151
H      0.38907946    -4.89334004    -0.02147496
H     -2.37525296    -4.98555116    -0.00223639
H     -3.06914497    -2.50343782     0.01381798
      12
Molecule       5165 -1265.14192077   N=COC1=NC=CO1
N     -0.20532577     1.28455933     0.01101665
C     -0.03534265     0.04132776     0.00404816
O     -1.16037108    -0.75411198     0.00892573
C     -0.97637596    -2.07802471     0.00097854
N      0.11689359    -2.76624735    -0.01015523
C     -0.34117458    -4.08562497    -0.01345060
C     -1.68985686    -4.09407488    -0.00392858
O     -2.11694870    -2.78039733     0.00559396
H      0.69646787     1.75766044     0.00511443
H      0.88904300    -0.53734591    -0.00704744
H      0.34333946    -4.91831910    -0.02240707
H     -2.45970489    -4.84441724    -0.00212780
      15
Molecule       5166 -1572.22622962   O=CCC1=CC=CN1
O     -0.61030464     1.60341431     0.84073996
C      0.06976056     1.16575243    -0.05399609
C      1.49083393     1.63002762    -0.33129868
C      1.43112943     2.72792023    -1.35173215
C      1.96856099     2.84297700    -2.61590119
C      1.57987102     4.10822094    -3.13628819
C      0.80907511     4.72598035    -2.17866535
N      0.72465747     3.88251153    -1.10175005
H     -0.33776208     0.43226236    -0.78397858
H      1.93260810     1.97123643     0.61221688
H      2.08918457     0.80559786    -0.72904473
H      2.58353169     2.10156850    -3.10342252
H      1.84061412     4.51873203    -4.09944102
H      0.31840862     5.68589731    -2.17213110
H      0.19044372     4.04598867    -0.26434125
      14
Molecule       5167 -1500.14609945   O=CCC1=CC=CO1
O     -0.52593683     0.54963921     0.66931742
C      0.09334581     0.95593009    -0.27692695
C      1.32388416     1.85462711    -0.17456714
C      1.27210969     2.98955428    -1.13824831
C      0.91839719     4.29955766    -1.02898844
C      1.03809691     4.86467260    -2.34085693
C      1.44823885     3.85440323    -3.14858459
O      1.59496552     2.70454434    -2.43461983
H     -0.19592253     0.69729598    -1.31968731
H      1.40370604     2.21510167     0.85310474
H      2.20266855     1.23051420    -0.38881714
H      0.61332254     4.80249781    -0.12464894
H      0.84671120     5.88466048    -2.63450286
H      1.67737936     3.78395944    -4.19886133
      14
Molecule       5168 -1460.83953382   O=CCC1=CN=CN1
O     -0.68141287     1.75765593     0.46861087
C      0.24155309     1.02375322     0.20719181
C      1.43445556     1.36743478    -0.65492835
C      1.37730021     2.63897167    -1.43846775
C      2.11497329     3.08405423    -2.50889148
N      1.72525174     4.34780583    -2.88132274
C      0.75918624     4.66767760    -2.04886902
N      0.51493695     3.67602932    -1.15033061
H      0.28512801     0.00094053     0.64000173
H      2.28971012     1.35294293     0.04427635
H      1.61888997     0.51131660    -1.31738132
H      2.90676678     2.56363773    -3.02775437
H      0.20335523     5.59332206    -2.04926029
H     -0.21603996     3.61039569    -0.45818611
      13
Molecule       5169 -1387.41214081   O=CCC1=CN=CO1
O     -0.50716211     0.47430774     0.63750614
C      0.09532043     0.93071432    -0.29549174
C      1.30160284     1.86023389    -0.15726464
C      1.26895317     2.99003274    -1.12250034
C      0.99936316     4.31693491    -1.04423723
N      1.09540712     4.88787290    -2.30808123
C      1.40588894     3.89808942    -3.07607021
O      1.53168791     2.70748801    -2.44148203
H     -0.18440074     0.69527983    -1.34584134
H      1.33838137     2.22995199     0.86959637
H      2.19996528     1.25029684    -0.32952901
H      0.74929407     4.90199750    -0.17350365
H      1.57657704     3.89943729    -4.14104474
      14
Molecule       5170 -1463.07911511   O=CCC1=NC=CN1
O     -0.34000587     2.32673658     0.82084895
C      0.35231804     1.42212882     0.41628930
C      1.27904945     1.46801655    -0.77128415
C      1.36846648     2.74900606    -1.54046832
N      2.13554503     2.93151152    -2.59581227
C      1.91415951     4.23124878    -2.98516581
C      1.00543347     4.83534808    -2.15573318
N      0.66393183     3.87421937    -1.23447983
H      0.34351716     0.43835538     0.93273126
H      2.27390353     1.16827767    -0.40869605
H      0.98381305     0.64172333    -1.43550584
H      2.42079115     4.65597632    -3.83827528
H      0.58119746     5.82505118    -2.13157003
H      0.02105359     3.93397881    -0.45882754
      13
Molecule       5171 -1388.59625118   O=CCC1=NC=CO1
O     -0.05460809    -0.15293326    -0.24875787
C      0.01689538     1.04522245    -0.23860759
C      1.33317763     1.82220473    -0.21914882
C      1.33500202     2.95564627    -1.18352656
N      1.17355952     4.21960300    -0.94595320
C      1.21885561     4.81906070    -2.19894370
C      1.40477934     3.86458775    -3.13888487
O      1.47742721     2.65755554    -2.50217504
H     -0.89049877     1.68854147    -0.22652649
H      1.45064550     2.24896938     0.78326448
H      2.15060220     1.12226988    -0.40885848
H      1.11821548     5.88520659    -2.32354957
H      1.50602032     3.85138740    -4.21014037
      14
Molecule       5172 -1464.27452065   O=CNC1=CC=CN1
O     -0.35448626     0.08877206     0.00680627
C     -0.09421252     1.27039010     0.00946554
N      1.16373398     1.80963591    -0.00091669
C      2.36290044     1.08856341    -0.01676707
C      2.62221999    -0.26316957    -0.03153319
C      4.04072280    -0.40568502    -0.04324162
C      4.59633847     0.84765611    -0.03566849
N      3.56137743     1.76116810    -0.01918381
H     -0.86413075     2.06631087     0.02081536
H      1.22113866     2.81621439     0.00125784
H      1.87453250    -1.03563981    -0.03311433
H      4.58574565    -1.33677472    -0.05608294
H      5.62120041     1.17957543    -0.04030804
H      3.67475362     2.75951133    -0.00950400
      13
Molecule       5173 -1396.10126443   O=CNC1=CC=CO1
O      0.57813528     2.49688256     1.40220278
C      0.19872030     1.96454869     0.38426328
N      0.97921660     1.19694521    -0.43866683
C      2.32213385     0.91452075    -0.22955708
C      3.22781272     1.24639208     0.72972487
C      4.44959236     0.60874276     0.32401950
C      4.18847355    -0.04815792    -0.83155878
O      2.87482752     0.13149591    -1.18771872
H     -0.83535078     2.03940798    -0.00061239
H      0.56448220     0.79693043    -1.26687937
H      3.03652441     1.85708111     1.59331184
H      5.39722108     0.64343291     0.83826871
H      4.76830128    -0.65677519    -1.50349868
      13
Molecule       5174 -1350.36711931   O=CNC1=CN=CN1
O     -0.30980563     0.06769884     0.00509077
C     -0.08879273     1.25580789     0.00920914
N      1.15801504     1.82588106    -0.00017921
C      2.35771034     1.11190787    -0.01623117
C      2.65643695    -0.22826734    -0.03096834
N      4.02494357    -0.40074690    -0.04281029
C      4.54253042     0.79925545    -0.03581603
N      3.57081155     1.76820027    -0.01954032
H     -0.87986775     2.02967152     0.02088743
H      1.20038037     2.83307686     0.00286767
H      1.96404384    -1.05071970    -0.03298170
H      5.59294146     1.04762313    -0.04169687
H      3.71950142     2.76332888    -0.01073993
      12
Molecule       5175 -1279.56961848   O=CNC1=CN=CO1
O     -0.01397680     0.49889118     1.16331855
C     -0.00235610     1.32600954     0.28931435
N      1.12354495     1.73836813    -0.39448798
C      2.38820762     1.20810907    -0.17025777
C      3.51875072     1.67355008     0.41217156
N      4.51072330     0.70802899     0.32623654
C      3.93503247    -0.27743570    -0.28385403
O      2.65051618    -0.06055362    -0.63114435
H     -0.90275213     1.86189400    -0.06964077
H      1.00272159     2.41497541    -1.13390965
H      3.68441465     2.62753596     0.88622603
H      4.35085880    -1.23956208    -0.53938913
      13
Molecule       5176 -1361.77649647   O=CNC1=NC=CN1
O     -0.18577981    -0.02900574     0.00053169
C     -0.04136317     1.18029354     0.00767312
N      1.16059277     1.81952342     0.00174405
C      2.40639118     1.19643772    -0.01316058
N      3.54770452     1.84197290    -0.01778071
C      4.50162222     0.84417658    -0.03299973
C      3.91488926    -0.39173808    -0.03751842
N      2.55367296    -0.15152414    -0.02447294
H     -0.88807787     1.88772621     0.02017882
H      1.19277178     2.82811289     0.00890442
H      5.55401186     1.08096915    -0.03989150
H      4.31353831    -1.39170396    -0.04844176
H      1.77132055    -0.79027413    -0.02218432
      12
Molecule       5177 -1281.29903458   O=CNC1=NC=CO1
O     -0.40613944     0.09851373     0.00757551
C     -0.09038876     1.25670371     0.00848156
N      1.20271132     1.75290105    -0.00386962
C      2.38059015     1.03278640    -0.01814604
N      2.58867206    -0.24141744    -0.03354961
C      3.97916558    -0.34118166    -0.04222033
C      4.52725301     0.89171668    -0.03248818
O      3.49439168     1.80580111    -0.01618479
H     -0.81300213     2.09614935     0.01929101
H      1.31596706     2.75550154     0.00084644
H      4.47071381    -1.30074912    -0.05533981
H      5.52289332     1.29772483    -0.03435485
      13
Molecule       5178 -1395.51517058   O=COC1=CC=CN1
O      0.34402454    -0.09176576    -0.15842875
C      0.51698071     1.06431817    -0.37702619
O      0.42583360     2.00698077     0.61107807
C      0.73573496     3.29836279     0.27644061
C      1.86101576     3.86746174    -0.26512590
C      1.59881904     5.26796075    -0.34670087
C      0.33886491     5.49158511     0.15064574
N     -0.18699604     4.27562768     0.52524598
H      0.76687559     1.51783673    -1.35184788
H      2.76427462     3.34880128    -0.54366544
H      2.27188979     6.02213691    -0.72327586
H     -0.22589449     6.40025415     0.27730327
H     -1.08954423     4.11103973     0.93663828
      12
Molecule       5179 -1323.16897639   O=COC1=CC=CO1
O     -0.10680029     0.04781193     0.10091098
C      0.07388220     1.19614855    -0.13837167
O      0.91224485     1.96814729     0.63197276
C      0.99549995     3.28701517     0.33127904
C      2.03565839     4.05822644    -0.06855065
C      1.51098435     5.39369371    -0.13116975
C      0.20580978     5.31405077     0.22935625
O     -0.12779278     4.02026834     0.52280578
H     -0.37523261     1.77041370    -0.96567430
H      3.03557119     3.72072136    -0.28451054
H      2.04441121     6.28804673    -0.41170844
H     -0.59182017     6.03072426     0.32488316
      12
Molecule       5180 -1280.81585229   O=COC1=CN=CN1
O      0.31806325    -0.10683853    -0.12747172
C      0.49098924     1.04314185    -0.36784179
O      0.42531375     2.00157076     0.61391069
C      0.73253273     3.28206886     0.25815415
C      1.81639875     3.87063144    -0.33377209
N      1.60579049     5.22922706    -0.43081312
C      0.42711828     5.44889190     0.09861717
N     -0.15807893     4.29178869     0.53220509
H      0.71906179     1.48502807    -1.35299721
H      2.72636009     3.40352318    -0.67597882
H     -0.05397361     6.40940992     0.20395155
H     -1.05081694     4.17682287     0.98357003
      11
Molecule       5181 -1209.16368357   O=COC1=CN=CO1
O      0.09860774    -0.01513003     0.14725810
C      0.26851863     1.12149330    -0.13997205
O      0.44760142     2.09113275     0.82835611
C      0.72695862     3.34069796     0.40864720
C      1.73911703     3.91790409    -0.28107614
N      1.47527254     5.27994448    -0.38366382
C      0.35526971     5.43902572     0.23763234
O     -0.17713584     4.29826695     0.74942427
H      0.31549620     1.55154595    -1.15483946
H      2.62824312     3.46536135    -0.68787452
H     -0.20099740     6.34709829     0.40638047
      12
Molecule       5182 -1285.93068197   O=COC1=NC=CN1
O      0.07981586    -0.03185780     0.05294099
C      0.00149714     1.15108085    -0.03751846
O      1.10936729     1.94222091     0.17303347
C      0.94815293     3.29027497     0.11488812
N     -0.15746506     3.97712498     0.17815106
C      0.25258154     5.29672323     0.08147196
C      1.61035757     5.37681054    -0.03003061
N      2.05480587     4.06303971    -0.00938206
H     -0.88929038     1.74419789    -0.28211206
H     -0.46362112     6.10265569     0.10653400
H      2.29218995     6.20559122    -0.11218296
H      3.00231541     3.73072600    -0.07355719
      11
Molecule       5183 -1213.06490994   O=COC1=NC=CO1
O      0.09176684    -0.02320733     0.06360264
C     -0.00386371     1.15399169    -0.04120020
O      1.10535067     1.96450418     0.14917278
C      0.91933909     3.29345868     0.10619118
N     -0.17244672     3.97569772     0.19515845
C      0.27076841     5.29568893     0.08872336
C      1.61312224     5.30880013    -0.04793410
O      2.04817976     3.99885101    -0.04086931
H     -0.90183665     1.73590576    -0.28640109
H     -0.41697728     6.12467956     0.12746991
H      2.37370168     6.06212324    -0.14749362
      14
Molecule       5184 -1409.33104656   N=CNC1=CNC=N1
N      0.25006109     1.26192864     0.00374875
C      0.05151825    -0.00164697     0.00141223
N     -1.19343228    -0.56047795     0.01095201
C     -2.40839772     0.11589783     0.02534572
C     -2.67680498     1.46282066     0.03218426
N     -4.05961396     1.52884113     0.04633502
C     -4.53776279     0.25894396     0.04708165
N     -3.56430847    -0.62598997     0.03467433
H      1.24865334     1.45433671    -0.00489612
H      0.83645700    -0.76678152    -0.00844013
H     -1.27634518    -1.56361752     0.00929312
H     -2.03219026     2.32010482     0.02846943
H     -4.60559027     2.37320952     0.05451961
H     -5.59323060     0.03365235     0.05693459
      14
Molecule       5185 -1444.90895093   N=CNC1=COC=C1
N      0.19956545     1.28984274     0.00393288
C      0.05187902     0.02187116     0.00118712
N     -1.17450791    -0.58532172     0.01080780
C     -2.41390871     0.05362639     0.02537118
C     -2.69924048     1.38930304     0.03257769
O     -4.05517948     1.56431423     0.04667400
C     -4.62440912     0.33831308     0.04834545
C     -3.67646796    -0.63292279     0.03565538
H      1.18829963     1.52694449    -0.00476484
H      0.86423363    -0.71433287    -0.00894617
H     -1.18738245    -1.59036899     0.00872194
H     -2.08416697     2.26740270     0.02931584
H     -5.70149920     0.31529787     0.05903196
H     -3.84108531    -1.69965952     0.03375411
      13
Molecule       5186 -1337.37516326   N=CNC1=COC=N1
N      0.20710251     1.27269086     0.00436443
C      0.04358984     0.00667597     0.00149093
N     -1.19620634    -0.57231841     0.01108826
C     -2.40395425     0.10495287     0.02508768
C     -2.69663638     1.43285033     0.03248477
O     -4.07065723     1.53291448     0.04606378
C     -4.50933298     0.26436037     0.04592963
N     -3.57803526    -0.63474859     0.03383536
H      1.19858166     1.49879866    -0.00421180
H      0.84249360    -0.74286022    -0.00868911
H     -1.27103899    -1.57600773     0.00853175
H     -2.11710856     2.33367022     0.03003732
H     -5.57696043     0.11193018     0.05569083
      14
Molecule       5187 -1444.26136115   N=COC1=CNC=C1
N     -0.03289212     1.29871092     0.13271789
C     -0.13931418     0.08691772    -0.19753645
O     -1.04289779    -0.70300812     0.43217277
C     -0.97789382    -2.05545498     0.20025091
C      0.13964015    -2.86117603     0.24108973
N     -0.29323925    -4.14091657    -0.01401209
C     -1.64935847    -4.15316863    -0.20123834
C     -2.11084503    -2.86323615    -0.07600423
H      0.66039642     1.75606044    -0.45579769
H      0.42023481    -0.44861477    -0.97467331
H      1.17167887    -2.63764966     0.45153006
H      0.30162639    -4.94943493    -0.04527079
H     -2.17363443    -5.07119018    -0.41067501
H     -3.12948777    -2.52348657    -0.16894697
      13
Molecule       5188 -1335.70849811   N=COC1=CNC=N1
N     -0.10912204     1.30248380     0.00977704
C     -0.00536185     0.04560875     0.00245147
O     -1.14801769    -0.69354638     0.00725330
C     -1.05622919    -2.05145699    -0.00035096
C     -2.13709199    -2.89371586     0.00235773
N     -1.57491313    -4.15723546    -0.00758816
C     -0.22766071    -4.00987122    -0.01573019
N      0.12170178    -2.73858216    -0.01146149
H      0.82074741     1.71777230     0.00464454
H      0.89999636    -0.56241710    -0.00779467
H     -3.19778411    -2.71950158     0.01010607
H     -2.08080070    -5.02655785    -0.00856742
H      0.45154541    -4.84822708    -0.02440688
      13
Molecule       5189 -1370.78815996   N=COC1=COC=C1
N      0.00215726     1.28728488     0.28190080
C     -0.07830163     0.08475489    -0.07899025
O     -1.07174861    -0.69686403     0.42446055
C     -0.98446471    -2.04482598     0.22510263
C      0.11366769    -2.85224212     0.25927975
O     -0.26900091    -4.13953271     0.03103427
C     -1.61557716    -4.13833635    -0.13398973
C     -2.11695254    -2.88133614    -0.02815797
H      0.76513327     1.74828485    -0.20966590
H      0.55823191    -0.45069661    -0.79375732
H      1.16031255    -2.68532806     0.44438206
H     -2.06493356    -5.09955079    -0.32011749
H     -3.14447378    -2.56849506    -0.11541625
      12
Molecule       5190 -1262.37523152   N=COC1=COC=N1
N     -0.10182639     1.29116138     0.00990928
C     -0.00446554     0.03633370     0.00205962
O     -1.15967841    -0.69409659     0.00719493
C     -1.08928651    -2.04430511    -0.00038323
C     -2.14907684    -2.89115326     0.00244182
O     -1.63506322    -4.16461077    -0.00759267
C     -0.30349335    -3.99745862    -0.01595527
N      0.08955099    -2.76206448    -0.01212160
H      0.82805104     1.70621620     0.00504732
H      0.89455811    -0.58049191    -0.00822574
H     -3.21711407    -2.78102118     0.01031210
H      0.30570464    -4.88713571    -0.02472744
      15
Molecule       5191 -1570.96556310   O=CCC1=CNC=C1
O      0.10660903    -0.18178546    -0.19108729
C      0.06974299     1.02109500    -0.16578292
C      1.28552173     1.92654348    -0.04668124
C      1.30672420     2.93800906    -1.15971255
C      1.71350260     2.70817041    -2.45869509
N      1.53458105     3.86615589    -3.16854950
C      1.01398291     4.83795038    -2.35384407
C      0.85875251     4.29107785    -1.10216035
H     -0.89425577     1.57324877    -0.25220326
H      1.22169003     2.44393926     0.91980523
H      2.17878087     1.29567317    -0.03210851
H      2.11662878     1.82269853    -2.92392204
H      1.76154296     3.98676453    -4.13990953
H      0.80841349     5.82750345    -2.72857344
H      0.47539206     4.80050304    -0.23068707
      14
Molecule       5192 -1459.79724059   O=CCC1=CNC=N1
O     -0.44148205     0.79138658     0.91357122
C      0.08155392     1.06950466    -0.13385419
C      1.43722926     1.75066029    -0.26583908
C      1.38851341     2.88150779    -1.24636168
C      1.36444079     4.23102028    -0.99941592
N      1.27902546     4.82792486    -2.23788368
C      1.24972811     3.83164985    -3.16561312
N      1.31255159     2.64678085    -2.60431470
H     -0.40404186     0.84349571    -1.10839102
H      1.76058868     2.07666167     0.72550294
H      2.14377938     0.99221901    -0.62980337
H      1.40272302     4.80478276    -0.08858505
H      1.25529114     5.81716079    -2.41993672
H      1.18679503     4.03047208    -4.22498229
      14
Molecule       5193 -1497.84439471   O=CCC1=COC=C1
O     -0.08753578    -0.11639317    -0.02133491
C      0.00981880     1.08001244    -0.08669255
C      1.33208273     1.83510893    -0.14586383
C      1.32546499     2.88991371    -1.21314543
C      1.84655199     2.78949119    -2.46733565
O      1.62756583     3.92712607    -3.17589493
C      0.94527468     4.77358917    -2.36231389
C      0.72979324     4.19863608    -1.15188929
H     -0.89112521     1.73478991    -0.11085204
H      1.48176377     2.30023745     0.83892287
H      2.13220349     1.10512249    -0.29188789
H      2.38739739     2.01109431    -2.98030542
H      0.69726695     5.73255861    -2.78604154
H      0.22203422     4.64406124    -0.31005563
      13
Molecule       5194 -1387.48744195   O=CCC1=COC=N1
O     -0.41436926     0.66084373     0.87076369
C      0.09112025     1.01746280    -0.16010325
C      1.41376110     1.77272439    -0.24496435
C      1.35265320     2.90143764    -1.22175280
C      1.36628738     4.24037777    -1.00953289
O      1.26530616     4.86665330    -2.22124098
C      1.18726054     3.85590510    -3.11252830
N      1.23282624     2.67373389    -2.59337753
H     -0.37720285     0.80925966    -1.14619474
H      1.68705205     2.11162118     0.75672450
H      2.17028075     1.04970788    -0.58093825
H      1.44183034     4.87423095    -0.14320044
H      1.09960801     4.12963541    -4.15215764
      14
Molecule       5195 -1467.51748959   O=CNC1=CNC=C1
O     -0.28784211     0.03369265     0.00074864
C     -0.08351811     1.23023047     0.00773821
N      1.14209187     1.82249767     0.00083891
C      2.37973182     1.16053972    -0.01504179
C      2.60485884    -0.20054248    -0.02831615
N      3.96864101    -0.37469893    -0.04103092
C      4.60602309     0.83470141    -0.03630298
C      3.64401587     1.81759590    -0.02022970
H     -0.89528388     1.98367912     0.02076804
H      1.16582578     2.82994047     0.00803473
H      1.91191446    -1.02063206    -0.02916176
H      4.42533096    -1.26902853    -0.05205416
H      5.68144349     0.90232868    -0.04468789
H      3.81926750     2.88278980    -0.01291041
      13
Molecule       5196 -1358.86422503   O=CNC1=CNC=N1
O     -0.29942755     0.05683895     0.00056445
C     -0.07524126     1.24990371     0.00818367
N      1.16477569     1.81129847     0.00090653
C      2.37032324     1.10883165    -0.01516389
C      2.59575698    -0.24518119    -0.02786769
N      3.97432747    -0.35283058    -0.04065530
C      4.49126195     0.90228911    -0.03524938
N      3.54437535     1.81635040    -0.01993859
H     -0.87147642     2.01813399     0.02082105
H      1.25389999     2.81630602     0.00805865
H      1.92923858    -1.08609083    -0.02858095
H      4.49473655    -1.21342847    -0.05185819
H      5.55287339     1.09562436    -0.04296990
      13
Molecule       5197 -1394.29529217   O=CNC1=COC=C1
O     -0.24971622     0.01872096     0.00038865
C     -0.07674596     1.21784367     0.00777475
N      1.14254201     1.83146090     0.00109961
C      2.37508728     1.16976584    -0.01507197
C      2.61950407    -0.17307564    -0.02814593
O      3.96709733    -0.38722658    -0.04141075
C      4.57312035     0.82162183    -0.03695279
C      3.65431406     1.82099763    -0.02107910
H     -0.90249065     1.95450965     0.02098257
H      1.15874613     2.83902059     0.00846361
H      1.98183698    -1.03568938    -0.02943883
H      5.65026197     0.81171574    -0.04633548
H      3.84959094     2.88225537    -0.01428961
      12
Molecule       5198 -1286.07375413   O=CNC1=COC=N1
O     -0.25930453     0.04167088     0.00014270
C     -0.06772693     1.23810035     0.00775753
N      1.16687694     1.82102107     0.00092351
C      2.36549774     1.11770171    -0.01515170
C      2.61487772    -0.21779698    -0.02800909
O      3.98231411    -0.36070224    -0.04123559
C      4.46196636     0.89372498    -0.03546531
N      3.55823523     1.82146012    -0.01987222
H     -0.87813443     1.98970971     0.02105874
H      1.24797320     2.82662839     0.00832813
H      2.01048359    -1.10294378    -0.02969789
H      5.53372264     1.01192986    -0.04395917
      13
Molecule       5199 -1394.55884615   O=COC1=CNC=C1
O      0.40263090    -0.09965542    -0.17822751
C      0.52009110     1.07094650    -0.36979654
O      0.48312331     1.97727979     0.64062037
C      0.70101900     3.30168145     0.31090113
C     -0.20233126     4.31243248     0.53923323
N      0.40493749     5.47509990     0.13747825
C      1.66163756     5.21612833    -0.33968731
C      1.88389702     3.86090593    -0.24268071
H      0.66629882     1.55027392    -1.35469777
H     -1.19514507     4.29148036     0.95485214
H     -0.01437151     6.38640615     0.19215097
H      2.29430055     6.00913915    -0.70315561
H      2.78381683     3.33289327    -0.51507877
      12
Molecule       5200 -1285.03648098   O=COC1=CNC=N1
O     -0.03059188    -0.00765746     0.09842414
C     -0.00925069     1.17359737    -0.05790137
O      1.07307875     1.91573676     0.32220347
C      1.01238048     3.27364634     0.17736135
C      2.09310039     4.08818494    -0.03097058
N      1.55011950     5.35765505    -0.06175589
C      0.21027395     5.23964181     0.11939932
N     -0.14911972     3.98128614     0.27381578
H     -0.80675628     1.78668665    -0.50073525
H      3.14328618     3.89198738    -0.15170214
H      2.06299915     6.21456042    -0.18410665
H     -0.45283289     6.09052655     0.13843576
      12
Molecule       5201 -1320.56983217   O=COC1=COC=C1
O     -0.02961287    -0.03359934     0.04927363
C      0.07514428     1.13240287    -0.16107731
O      0.93701640     1.92068227     0.54511643
C      0.91384087     3.27140038     0.30177645
C     -0.15462952     4.11483783     0.34786584
O      0.26165106     5.37877716     0.07176009
C      1.60207847     5.32824528    -0.14021875
C      2.06522388     4.05834584    -0.01516640
H     -0.48079426     1.70950453    -0.92152648
H     -1.19955714     3.98388158     0.57039146
H      2.07478136     6.26897639    -0.36803500
H      3.07869764     3.70954926    -0.12701950
      11
Molecule       5202 -1211.18049900   O=COC1=COC=N1
O     -0.01661017    -0.01215816     0.11434002
C     -0.02262537     1.16817008    -0.03254793
O      1.08890179     1.91738149     0.26464249
C      1.02493477     3.26769334     0.12947122
C      2.07449182     4.10288553    -0.06425764
O      1.56314199     5.37459865    -0.09090257
C      0.23904500     5.21804742     0.08078930
N     -0.14732738     3.98924342     0.22335354
H     -0.85848137     1.77907101    -0.39916625
H      3.13546464     3.98568939    -0.18339388
H     -0.36560709     6.11070523     0.09021050
      15
Molecule       5203 -1565.41461434   O=CCN1C=CC=C1
O     -0.33688814     0.38005786     0.76462816
C     -0.00679284     1.09481999    -0.14193762
C      1.31950507     1.85854556    -0.16596152
N      1.36156524     2.88414701    -1.17754657
C      1.82818082     2.72436729    -2.46192806
C      1.58663299     3.88688370    -3.15559886
C      0.93995330     4.78497922    -2.26277841
C      0.80930505     4.13909870    -1.05593225
H     -0.63971116     1.25148304    -1.04406360
H      1.49476020     2.28590324     0.82616788
H      2.12274677     1.13522961    -0.34779033
H      2.29897139     1.80109046    -2.76137847
H      1.85535913     4.07590735    -4.18343314
H      0.61799117     5.79234793    -2.47727863
H      0.38400300     4.46079223    -0.11817108
      14
Molecule       5204 -1452.05502876   O=CCN1C=CN=C1
O      0.05223150    -0.12230192     0.26303553
C      0.07701310     0.96617093    -0.24151516
C      1.25256295     1.93307355    -0.08737901
N      1.31639059     2.90701495    -1.15129043
C      1.68789295     2.66882253    -2.46073258
C      1.53127324     3.86433609    -3.10989084
N      1.07095633     4.82942894    -2.24468080
C      0.95017531     4.22313865    -1.08785436
H     -0.76396536     1.36493312    -0.85140550
H      1.12552395     2.46329490     0.86391462
H      2.17980402     1.35685440    -0.01714335
H      2.02920466     1.69858324    -2.78310347
H      1.72762047     4.08620730    -4.14776044
H      0.61412224     4.67233786    -0.16414946
      15
Molecule       5205 -1607.76020832   CC#CC1=CC=CN1
C     -0.08186386     1.46382929     0.01100447
C     -0.00908269     0.01157113     0.00289588
C      0.06323317    -1.19423414    -0.00381690
C      0.13388456    -2.60142370    -0.01178251
C      1.21870035    -3.46670901    -0.02270948
C      0.71677795    -4.79068053    -0.02688862
C     -0.65993367    -4.71079732    -0.01845162
N     -1.00277913    -3.38871410    -0.00933499
H      0.92144084     1.90412979     0.00370349
H     -0.61532993     1.84688516    -0.86681053
H     -0.59855389     1.83791363     0.90261943
H      2.25261643    -3.15961531    -0.02707659
H      1.29589101    -5.70103164    -0.03512633
H     -1.41480670    -5.48063764    -0.01819096
H     -1.93826323    -3.02121799    -0.00188424
      14
Molecule       5206 -1534.71496858   CC#CC1=CC=CO1
C     -0.10185795     1.44755898    -0.00162921
C     -0.01452163    -0.00308843    -0.00736829
C      0.05561080    -1.20818255    -0.01267738
C      0.15080485    -2.60976137    -0.01598773
C      1.19725598    -3.46953866     0.18891282
C      0.67419304    -4.79017181     0.05743734
C     -0.64991458    -4.64289689    -0.21744177
O     -0.98971355    -3.33298902    -0.26686817
H      0.57551361     1.89226696    -0.73952733
H     -1.11826545     1.77668281    -0.24361470
H      0.15614061     1.86097664     0.98005361
H      2.21305676    -3.18115469     0.40646015
H      1.21082349    -5.72070141     0.15438774
H     -1.45240475    -5.33941607    -0.39707106
      14
Molecule       5207 -1494.44454841   CC#CC1=CN=CN1
C     -0.06768684     1.47213455     0.01070447
C     -0.01261931     0.01924274     0.00282800
C      0.04318191    -1.18700831    -0.00373661
C      0.11030533    -2.59231982    -0.01140961
C      1.16749151    -3.48242580    -0.02240161
N      0.72258990    -4.77688314    -0.02639277
C     -0.59059371    -4.69445264    -0.01803629
N     -1.01563873    -3.40361126    -0.00884404
H      0.94112478     1.89918865     0.00326469
H     -0.59695154     1.85926480    -0.86750646
H     -0.58015850     1.85036789     0.90264891
H      2.21896528    -3.24066893    -0.02749864
H     -1.27777540    -5.52739268    -0.01818793
H     -1.96639256    -3.07378565    -0.00142962
      13
Molecule       5208 -1422.31233495   CC#CC1=CN=CO1
C     -0.09513117     1.45455510     0.03650135
C     -0.01824713     0.00391008     0.01565294
C      0.04207421    -1.20136582    -0.00078662
C      0.13540853    -2.59979031    -0.02596396
C      1.14131594    -3.48415014    -0.28900692
N      0.67003669    -4.77869133    -0.16676029
C     -0.57417243    -4.62969549     0.15805039
O     -0.98646110    -3.35094002     0.26639626
H      0.59993983     1.87995768     0.76895293
H      0.14806884     1.88069181    -0.94321723
H     -1.10450165     1.78583332     0.30304605
H      2.16300180    -3.26767378    -0.55553121
H     -1.31122925    -5.39379252     0.34996962
      14
Molecule       5209 -1493.35205442   CC#CC1=NC=CN1
C     -0.05712755     1.44507012     0.01024724
C     -0.00143133    -0.00735345     0.00242017
C      0.06143805    -1.21202598    -0.00418644
C      0.11497731    -2.62394491    -0.01179452
N      1.19762364    -3.38764379    -0.02298924
C      0.73948915    -4.67711733    -0.02653127
C     -0.63326628    -4.70968428    -0.01747542
N     -1.02205456    -3.39495207    -0.00811359
H      0.95177906     1.87131730     0.00473133
H     -0.58575434     1.83044982    -0.86893653
H     -0.57226991     1.82143692     0.90126132
H      1.42112737    -5.51406484    -0.03540788
H     -1.34607390    -5.51732157    -0.01683305
H     -1.96492752    -3.04380557     0.00002564
      13
Molecule       5210 -1420.85149290   CC#CC1=NC=CO1
C     -0.08994019     1.43311002     0.01082770
C     -0.01447600    -0.01748379     0.00265461
C      0.05386873    -1.22103097    -0.00413667
C      0.13504711    -2.62704878    -0.01209299
N      1.19679637    -3.38369940    -0.02247405
C      0.70442517    -4.67542154    -0.02640396
C     -0.65067932    -4.63697843    -0.01807422
O     -1.03653611    -3.33295561    -0.00884525
H      0.91201726     1.87482066     0.00359494
H     -0.62848122     1.80557679    -0.86750387
H     -0.61168991     1.79650231     0.90299096
H      1.35839387    -5.53273209    -0.03488323
H     -1.43563247    -5.37345541    -0.01728784
      15
Molecule       5211 -1606.30438636   CC#CC1=CNC=C1
C     -0.02293609     1.48145198     0.01049635
C      0.00250701     0.02697837     0.00279440
C      0.02711021    -1.17979597    -0.00356785
C      0.03328076    -2.59554495    -0.01100886
C      1.15120578    -3.41403056    -0.02190008
N      0.72334558    -4.71182003    -0.02613127
C     -0.65005783    -4.75502101    -0.01823411
C     -1.10910647    -3.46325787    -0.00873661
H      0.99151275     1.89618747     0.00290793
H     -0.54667919     1.88027052    -0.86632036
H     -0.52978401     1.87125244     0.90119265
H      2.19887454    -3.16256787    -0.02680013
H      1.32664971    -5.51512189    -0.03392269
H     -1.17655152    -5.69559245    -0.02001535
H     -2.14013046    -3.14740906    -0.00095388
      14
Molecule       5212 -1492.62037838   CC#CC1=CNC=N1
C     -0.04203520     1.46444772     0.02517889
C      0.00317144     0.01090188     0.02034800
C      0.03279328    -1.19474983     0.01818432
C      0.06922237    -2.61016115     0.01525496
C      1.15797432    -3.41817592    -0.23495485
N      0.69453475    -4.70521313    -0.12203750
C     -0.63362832    -4.63206059     0.18677590
N     -1.04684726    -3.39373537     0.27807749
H      0.66493092     1.88572096     0.74921234
H      0.20671726     1.87751182    -0.95923133
H     -1.04188310     1.82442027     0.29161649
H      2.18269270    -3.19111971    -0.47433828
H      1.23713593    -5.54352475    -0.24502848
H     -1.23975409    -5.51403047     0.33130014
      14
Molecule       5213 -1533.27671688   CC#CC1=COC=C1
C     -0.02716889     1.47268583     0.01073266
C     -0.00357988     0.01832806     0.00298250
C      0.02169988    -1.18778332    -0.00349324
C      0.02517295    -2.60207810    -0.01118928
C      1.11496405    -3.42969177    -0.02203311
O      0.73364527    -4.72875906    -0.02691823
C     -0.62775773    -4.74541589    -0.01897472
C     -1.11983195    -3.48379633    -0.00895573
H      0.98802032     1.88453937     0.00308959
H     -0.55147083     1.86869742    -0.86648176
H     -0.53445658     1.85957111     0.90191612
H      2.17525858    -3.24163587    -0.02726495
H     -1.08256049    -5.72190434    -0.02164054
H     -2.15595641    -3.18662848    -0.00104655
      13
Molecule       5214 -1420.55405342   CC#CC1=COC=N1
C     -0.04451957     1.46316053     0.03752372
C      0.00015606     0.01026868     0.02055061
C      0.03083155    -1.19490185     0.00819015
C      0.06741569    -2.60734223    -0.00646893
C      1.11623288    -3.42887678    -0.29282894
O      0.69423657    -4.71930183    -0.18308249
C     -0.60961902    -4.61496746     0.16981610
N     -1.04579000    -3.40857891     0.29182326
H      0.66498838     1.87540429     0.76374788
H      0.20359134     1.88116620    -0.94454485
H     -1.04381827     1.82031222     0.30863166
H      2.14335265    -3.27072251    -0.57001572
H     -1.14721466    -5.53928344     0.31205568
      14
Molecule       5215 -1453.29435996   NC=NC1=CC=CO1
N     -0.04435110     1.35038217    -0.17165971
C     -0.09264292    -0.01245358    -0.22061475
N     -1.04447949    -0.66951354     0.33119057
C     -1.11358115    -2.02811804     0.21047588
C     -2.02053949    -2.91261154     0.72348202
C     -1.61408989    -4.21487258     0.29111832
C     -0.49389043    -4.03706140    -0.45409304
O     -0.16828946    -2.71340627    -0.51808066
H      0.83667933     1.80696954    -0.33569727
H     -0.67028324     1.80183866     0.47833828
H      0.71441580    -0.47214930    -0.79685734
H     -2.86878589    -2.64953746     1.33395020
H     -2.09540280    -5.15611146     0.50649749
H      0.16332104    -4.70541237    -0.98539692
      13
Molecule       5216 -1341.22116880   NC=NC1=CN=CO1
N      0.00478076     1.35195875     0.17131364
C      0.09283411    -0.00359423     0.22228394
N      1.06609510    -0.63427733    -0.32604221
C      1.16944514    -1.98633667    -0.21266434
C      2.08370253    -2.87116822    -0.69951074
N      1.74589250    -4.16020849    -0.30786492
C      0.66700779    -4.00892734     0.38425413
O      0.23821273    -2.72703970     0.49926071
H      0.63145019     1.83576054    -0.45331046
H     -0.87172294     1.79728315     0.37943510
H     -0.70500589    -0.48742255     0.79179658
H      2.95272723    -2.65955099    -1.30003473
H      0.07293408    -4.76349466     0.87594061
      13
Molecule       5217 -1343.49965568   NC=NC1=NC=CO1
N     -0.09930818     1.35285397    -0.03010555
C     -0.06871840     0.00486859    -0.00520868
N     -1.14954930    -0.69323912    -0.00780617
C     -1.00571921    -2.05316162    -0.00845007
N      0.06356362    -2.80484461    -0.02308294
C     -0.42603300    -4.10056455    -0.01328655
C     -1.77843141    -4.06965375     0.00608313
O     -2.16652163    -2.75719024     0.00922785
H      0.74181469     1.89143341     0.06344802
H     -0.98806191     1.82469147     0.01413339
H      0.93028475    -0.43923156     0.00340460
H      0.22999259    -4.95709522    -0.02175709
H     -2.56307510    -4.80551543     0.01803980
      16
Molecule       5218 -1568.61679516   CCN=C1NC=CO1
C     -0.05260379     1.46409232    -0.24832460
C     -0.06087129    -0.03168490     0.08730152
N     -1.40966652    -0.57833139     0.06897973
C     -1.81465555    -1.18256642    -0.96220209
N     -3.06098879    -1.75161258    -1.15078049
C     -3.11200272    -2.37385706    -2.39490904
C     -1.93032162    -2.15906511    -2.98064080
O     -1.11506445    -1.42356256    -2.13701577
H      0.95659201     1.87906676    -0.15198553
H     -0.39531616     1.63361390    -1.27418508
H     -0.71852742     2.01156114     0.42538718
H      0.61376301    -0.56344176    -0.59854522
H      0.33822689    -0.17035132     1.09942213
H     -3.74270086    -1.79691146    -0.41614094
H     -3.98543766    -2.89439863    -2.74718350
H     -1.52127904    -2.42735352    -3.93798913
      15
Molecule       5219 -1498.52963505   CCN=C1OC=CO1
C      0.10298558     1.65067335    -0.01874599
C     -0.14922918     0.15777072    -0.22312792
N     -1.56558657    -0.08547677    -0.46415153
C     -1.91188937    -1.00383346    -1.23584184
O     -1.11142893    -1.88522160    -1.93763196
C     -1.96023668    -2.69947101    -2.66387546
C     -3.21461738    -2.34457206    -2.41390881
O     -3.22160530    -1.29189893    -1.52356645
H      1.15743445     1.83645550     0.20965784
H     -0.15911989     2.21486015    -0.91898389
H     -0.50618478     2.03214191     0.80551082
H      0.48091836    -0.22244078    -1.03923621
H      0.14955407    -0.38691105     0.68355407
H     -1.51124343    -3.45500476    -3.28337796
H     -4.16834105    -2.70464453    -2.75556227
      19
Molecule       5220 -1879.63119581   CCCC1=CC=CN1
C     -0.13128003     1.57576559    -0.04496207
C     -0.11883219     0.04582773    -0.07371897
C      0.82553210    -0.52450719    -1.15135814
C      0.87233058    -2.01885750    -1.19746398
C      1.84964038    -2.90967666    -0.80785382
C      1.36611360    -4.22754833    -1.04525717
C      0.10406854    -4.10920739    -1.57519154
N     -0.18550773    -2.76892689    -1.66145382
H      0.86806619     1.97492519     0.16164249
H     -0.45765191     1.98931477    -1.00607630
H     -0.80730114     1.95524503     0.72744130
H      0.18485522    -0.34761085     0.90343051
H     -1.13632627    -0.32846216    -0.24623341
H      0.53139554    -0.12015188    -2.13135175
H      1.84163730    -0.15807673    -0.96786153
H      2.81078286    -2.63749773    -0.39757798
H      1.88718646    -5.15302233    -0.85371861
H     -0.60604020    -4.85312049    -1.89892440
H     -1.04218788    -2.38718890    -2.02283275
      18
Molecule       5221 -1809.30495460   CCCC1=CC=CO1
C     -0.16646532     1.55402398     0.06795722
C     -0.07712771     0.02720696     0.02895569
C      0.84296812    -0.54117741     1.12700465
C      0.92807502    -2.02799187     1.12741505
C      1.93272662    -2.91444758     0.88615395
C      1.37040715    -4.22607970     1.03173052
C      0.06515305    -4.03835014     1.34970118
O     -0.22239845    -2.70919213     1.41234301
H      0.81785119     2.01425712    -0.07459940
H     -0.82729780     1.93294572    -0.71764086
H     -0.55784659     1.90400511     1.02978655
H     -1.07520619    -0.40970980     0.14502708
H      0.29206664    -0.30298931    -0.94941015
H      1.85690087    -0.14451535     1.00458297
H      0.48664492    -0.19175776     2.10594154
H      2.95246558    -2.66459607     0.63717037
H      1.87395849    -5.17304426     0.91617076
H     -0.75632401    -4.70427101     1.55616856
      18
Molecule       5222 -1766.99701118   CCCC1=CN=CN1
C      0.07121570     1.57537410    -0.06450308
C      0.13808742     0.04672494    -0.06901547
C      0.59265494    -0.53328638     1.28541219
C      0.65619515    -2.02489538     1.32315177
C     -0.08760827    -2.96990648     1.98434606
N      0.34098959    -4.24491944     1.68816526
C      1.33847549    -4.08363079     0.85268433
N      1.57217944    -2.76317341     0.59560055
H      1.04891385     2.01565103     0.16183146
H     -0.25179449     1.96246060    -1.03560046
H     -0.63549867     1.93754675     0.69030814
H     -0.84237986    -0.37368705    -0.32104826
H      0.82290995    -0.28929825    -0.85867199
H      1.56936361    -0.10182005     1.54906298
H     -0.10116108    -0.20684366     2.06803025
H     -0.91024751    -2.79711343     2.66263581
H      1.92661750    -4.87013988     0.40331385
H      2.28793421    -2.38994783    -0.00528662
      17
Molecule       5223 -1697.44072409   CCCC1=CN=CO1
C      0.07454628     1.55075178     0.11593235
C      0.05378396     0.02235523     0.05352256
C      0.59534320    -0.52082360    -1.28355692
C      0.60438612    -2.00496134    -1.36717084
C     -0.03323867    -2.93379610    -2.12208827
N      0.37013733    -4.21044333    -1.74195202
C      1.21612715    -3.99637760    -0.79109787
O      1.41981057    -2.69046222    -0.49709697
H      1.09252359     1.93887585    -0.00064289
H     -0.53963300     1.99003327    -0.67811437
H     -0.31177839     1.91237977     1.07351721
H      0.65110383    -0.39431167     0.87219059
H     -0.96855397    -0.34642786     0.19815941
H     -0.01209218    -0.14195483    -2.11297841
H      1.61267678    -0.13763774    -1.44109924
H     -0.74998753    -2.77816131    -2.91290279
H      1.77307765    -4.71584684    -0.21155402
      18
Molecule       5224 -1768.45220564   CCCC1=NC=CN1
C      0.09909435     1.56447297    -0.03358044
C      0.23055091     0.04049653    -0.06752682
C      0.51707073    -0.56245360     1.32256750
C      0.61632638    -2.05410523     1.31215382
N     -0.37485090    -2.89777666     1.51262413
C      0.16349777    -4.15521610     1.36037642
C      1.49667310    -4.07689742     1.06373404
N      1.77525365    -2.72666484     1.03388926
H      1.01652458     2.03569217     0.33747739
H     -0.10224172     1.96799360    -1.03061346
H     -0.72019983     1.87565205     0.62372384
H     -0.68909679    -0.40981867    -0.45720500
H      1.03126168    -0.24868094    -0.76030036
H      1.44027773    -0.12614472     1.72673811
H     -0.29064159    -0.29109941     2.00915323
H     -0.43908730    -5.04304043     1.47833390
H      2.25445809    -4.82116902     0.88443025
H      2.67347198    -2.31179952     0.85143914
      17
Molecule       5225 -1698.51188275   CCCC1=NC=CO1
C     -0.12754055     1.53062108     0.06990077
C     -0.07493982     0.00169923     0.05966030
C      0.84450512    -0.56027462     1.16169764
C      0.90200029    -2.04783419     1.18001577
N      1.90131133    -2.82555726     0.90012889
C      1.40143096    -4.11332155     1.05838764
C      0.10422568    -4.04181786     1.43045262
O     -0.23469966    -2.71946497     1.51362002
H      0.86635192     1.96326021    -0.08886831
H     -0.78507990     1.90803485    -0.71892393
H     -0.50395649     1.90828004     1.02711489
H     -1.08209175    -0.40905248     0.19282142
H      0.28018589    -0.35467763    -0.91439427
H      1.86798155    -0.20141128     1.02369429
H      0.49886081    -0.19940549     2.13891526
H      2.01346031    -4.98571426     0.89359658
H     -0.66861653    -4.75379881     1.66266676
      18
Molecule       5226 -1754.52024041   CCNC1=CC=CN1
C      0.17612486     1.58591720     0.11108265
C      0.54426801     0.10716270     0.05962718
N      0.15115030    -0.57041322     1.30733100
C      0.48316865    -1.93636900     1.39446059
C     -0.20270100    -3.09568208     1.09764105
C      0.64589170    -4.19139315     1.42847774
C      1.82606324    -3.67217545     1.90416104
N      1.71611183    -2.30265162     1.88161157
H      0.65284975     2.07515729     0.96543184
H      0.48985993     2.09479792    -0.80509885
H     -0.90770435     1.71946392     0.20885017
H      0.09076129    -0.36706327    -0.82658051
H      1.62865675    -0.00537983    -0.04995721
H     -0.84344450    -0.44903484     1.46127953
H     -1.19801716    -3.14687435     0.68242586
H      0.41726687    -5.24049683     1.31870220
H      2.72610720    -4.15261758     2.25184923
H      2.38512142    -1.64529436     2.24326725
      17
Molecule       5227 -1685.35175417   CCNC1=CC=CO1
C      0.09208020     1.44142297     0.09852349
C     -0.07848695    -0.03719563    -0.23114057
N     -1.39133874    -0.50995598     0.21770633
C     -1.70084854    -1.85203311     0.09001789
C     -2.85548678    -2.52164825    -0.20084094
C     -2.54158273    -3.91683403    -0.06223739
C     -1.23525708    -3.99004632     0.28355417
O     -0.70542542    -2.72436581     0.38497283
H      1.07947102     1.79179083    -0.21502299
H     -0.65543332     2.05312127    -0.42033860
H     -0.01587641     1.61408793     1.17306023
H      0.06997191    -0.20497481    -1.31063937
H      0.67970305    -0.62883165     0.28795987
H     -2.14864260     0.07029946    -0.11783131
H     -3.80029690    -2.08341994    -0.47946400
H     -3.20997346    -4.75029033    -0.21355416
H     -0.54701796    -4.79462261     0.47585877
      16
Molecule       5228 -1573.16247375   CCNC1=CN=CO1
C      0.09330874     1.44901361     0.12308444
C     -0.07650557    -0.02192847    -0.23790649
N     -1.38679678    -0.50848848     0.21105709
C     -1.68791702    -1.84604353     0.06980601
C     -2.80103015    -2.55389380    -0.27010389
N     -2.53280377    -3.91307474    -0.12047121
C     -1.30899671    -3.96131400     0.27257510
O     -0.71583818    -2.73736750     0.41997792
H      1.07739973     1.80740890    -0.19130218
H     -0.65932165     2.07040445    -0.37619105
H     -0.00538503     1.59758789     1.20198700
H      0.06092920    -0.16658919    -1.32165682
H      0.68586342    -0.62391145     0.26311105
H     -2.14954014     0.07300261    -0.11055816
H     -3.75979335    -2.19148876    -0.60254087
H     -0.69241867    -4.81930393     0.48472530
      16
Molecule       5229 -1578.92489320   CCNC1=NC=CO1
C     -0.05720647     1.51303308    -0.12275549
C     -0.04089168     0.01934927     0.18130330
N     -1.37245110    -0.55312921     0.01354359
C     -1.51840967    -1.90841766     0.00605317
N     -0.60082206    -2.81725406    -0.14712378
C     -1.32251687    -4.01105493    -0.14408769
C     -2.63491611    -3.75536271     0.02114507
O     -2.78245345    -2.38147395     0.12229655
H      0.94500646     1.93409472    -0.00476678
H     -0.39542282     1.70030496    -1.14585964
H     -0.72394211     2.05245729     0.56031375
H      0.62443865    -0.51023929    -0.50521191
H      0.34730033    -0.16203879     1.19504119
H     -2.13190822    -0.05644700     0.45610675
H     -0.83148419    -4.96473164    -0.25759766
H     -3.53603258    -4.33739032     0.09250391
      17
Molecule       5230 -1689.86793982   CCOC1=CC=CN1
C      0.03030172     1.48780562     0.07892918
C     -0.65289239     0.22582374    -0.41356235
O     -0.42107315    -0.80394495     0.54319199
C     -0.97127199    -2.00130358     0.24460733
C     -1.72895603    -2.47166296    -0.80399619
C     -1.99674658    -3.84891609    -0.51953855
C     -1.40129611    -4.16098828     0.67330952
N     -0.77310512    -3.01848653     1.13562484
H     -0.12778944     2.30204588    -0.63419888
H     -0.37348455     1.79291470     1.04836236
H      1.10646770     1.32724970     0.18858515
H     -1.73515130     0.37842914    -0.52923359
H     -0.25507316    -0.08728157    -1.38909242
H     -2.05330038    -1.91129496    -1.66488791
H     -2.56812196    -4.52566751    -1.13609035
H     -1.36222955    -5.07824935     1.23668455
H     -0.24804296    -2.92269656     1.98678801
      16
Molecule       5231 -1618.81378762   CCOC1=CC=CO1
C     -0.01111645     1.45482119     0.00988893
C      0.00882228    -0.06154967     0.00186563
O     -1.35561425    -0.50717064     0.01140894
C     -1.57983957    -1.82367588     0.00583395
C     -2.75265009    -2.51513322     0.01009293
C     -2.37242621    -3.90030658     0.00049628
C     -1.01873976    -3.94029942    -0.00874366
O     -0.51390259    -2.65803766    -0.00555757
H      1.01295034     1.83962443     0.00306088
H     -0.53272103     1.83990407    -0.87048442
H     -0.51742784     1.83070461     0.90307347
H      0.51392249    -0.45178091    -0.88953283
H      0.52929117    -0.46091762     0.88026945
H     -3.74282060    -2.09256161     0.01881961
H     -3.03474752    -4.75211173     0.00053626
H     -0.28284728    -4.72499938    -0.01777007
      16
Molecule       5232 -1576.46882114   CCOC1=CN=CN1
C      0.00374906     1.51537800     0.15892865
C     -0.58851534     0.24671898    -0.42350420
O     -0.44666142    -0.79390202     0.54556803
C     -0.93188433    -1.98955925     0.16320857
C     -1.54985591    -2.48361378    -0.95794149
N     -1.83076442    -3.82708769    -0.77802122
C     -1.39391537    -4.12906192     0.41578693
N     -0.83293172    -3.04183660     1.03980117
H     -0.08901853     2.33448158    -0.55991882
H     -0.51750299     1.79965550     1.07719714
H      1.06324109     1.37665144     0.39122559
H     -1.65347931     0.37463549    -0.66110632
H     -0.07218589    -0.04863146    -1.34716127
H     -1.80659278    -1.96770260    -1.86823616
H     -1.44625384    -5.09662268     0.89135024
H     -0.42262191    -2.99380719     1.95719317
      15
Molecule       5233 -1505.83259025   CCOC1=CN=CO1
C     -0.01942035     1.46569550     0.10919147
C     -0.03418227    -0.02661943    -0.15395506
O     -1.29890274    -0.53904450     0.31909348
C     -1.52452565    -1.83484401     0.12513248
C     -2.60630471    -2.53040207    -0.30290754
N     -2.32513392    -3.89199617    -0.21477665
C     -1.11961912    -3.94592617     0.23730926
O     -0.55049533    -2.73223538     0.48058631
H      0.92719514     1.89397271    -0.23280707
H     -0.83727763     1.96116279    -0.42074136
H     -0.12620896     1.66905059     1.17815771
H      0.05786419    -0.24911280    -1.22470377
H      0.77976595    -0.53468295     0.37374128
H     -3.55107602    -2.15341281    -0.65575264
H     -0.50795788    -4.81174478     0.43429254
      16
Molecule       5234 -1582.46467412   CCOC1=NC=CN1
C     -0.11056345     1.50261703     0.01163015
C     -0.00386392    -0.00969734     0.00361189
O     -1.34104700    -0.53845414     0.01107807
C     -1.42241077    -1.87375268     0.00611219
N     -0.44799422    -2.74563619    -0.00505414
C     -1.08452555    -3.97814243    -0.00542452
C     -2.43907856    -3.82937822     0.00570574
N     -2.65220968    -2.45532095     0.01316161
H      0.89052835     1.94381092     0.00614944
H     -0.65026330     1.86080088    -0.86962964
H     -0.63683977     1.85235176     0.90432720
H      0.52004215    -0.37970826    -0.88433246
H      0.53323746    -0.38817568     0.88001976
H     -0.51677471    -4.89561821    -0.01370165
H     -3.25596857    -4.53054490     0.00905984
H     -3.53202736    -1.96927091     0.02191575
      15
Molecule       5235 -1511.97465294   CCOC1=NC=CO1
C     -0.13539288     1.49793935     0.01184446
C      0.00047069    -0.01109045     0.00342084
O     -1.33156147    -0.56553564     0.01137154
C     -1.38859084    -1.88563461     0.00600800
N     -0.42767847    -2.75513654    -0.00551249
C     -1.10556784    -3.97652867    -0.00543810
C     -2.43574035    -3.75771148     0.00604431
O     -2.63611148    -2.39014984     0.01373030
H      0.85801289     1.95586511     0.00602937
H     -0.68182002     1.84535384    -0.86919787
H     -0.66747774     1.83675082     0.90493235
H      0.52587310    -0.37396357    -0.88607662
H      0.54001556    -0.38258641     0.88080257
H     -0.57478144    -4.91513228    -0.01377943
H     -3.32031794    -4.36889841     0.01035255
      16
Molecule       5236 -1568.36014378   CNCC1=NC=CO1
C     -0.21491501     1.41935433     0.14425700
N     -0.12149416    -0.03316990     0.10081847
C      0.86615434    -0.56020685     1.03775563
C      0.87162642    -2.05094723     1.03754782
N      1.86392580    -2.86339668     0.86157741
C      1.30547604    -4.13098960     0.98593723
C     -0.01811288    -4.01011726     1.23039772
O     -0.31484973    -2.67517631     1.27232188
H      0.72491472     1.85715028    -0.21105731
H     -1.01169118     1.75333925    -0.52596135
H     -0.41278080     1.83149658     1.15081200
H     -1.02501563    -0.44252643     0.31315388
H      1.86607372    -0.23489253     0.73568641
H      0.70981707    -0.19903322     2.07409342
H      1.89841974    -5.02594566     0.88562719
H     -0.83627713    -4.69146659     1.38642923
      17
Molecule       5237 -1685.64919366   COCC1=CC=CN1
C     -0.70018448     1.41930811    -0.52526317
O     -0.66337224     0.01850044    -0.66432661
C     -0.73510864    -0.65905211     0.58111509
C     -0.78448576    -2.12596725     0.32488060
C     -0.24866763    -3.19838556     1.00302909
C     -0.67936105    -4.38263337     0.34084334
C     -1.45805706    -3.99566830    -0.72505557
N     -1.52793053    -2.62628286    -0.71451966
H     -0.65951099     1.84912142    -1.52898005
H     -1.62379134     1.75727389    -0.02857137
H      0.15679320     1.79366091     0.05610646
H      0.13408805    -0.42177532     1.21449461
H     -1.63226636    -0.31168422     1.12662856
H      0.37604784    -3.13769874     1.88154064
H     -0.44018970    -5.39885477     0.61385965
H     -1.95362077    -4.57205370    -1.48962989
H     -1.94170767    -2.04364424    -1.42182161
      16
Molecule       5238 -1612.89009823   COCC1=CC=CO1
C      0.05212834     1.36324921    -0.16131953
O      0.08433797    -0.03727313    -0.02360033
C     -1.21384941    -0.60039932     0.05547544
C     -1.12352913    -2.07938988     0.13367806
C     -1.29759045    -2.97151627     1.14693113
C     -1.07130880    -4.27144681     0.59068109
C     -0.77713393    -4.06721879    -0.71987174
O     -0.80809183    -2.74364324    -1.01639564
H      1.08705010     1.70804553    -0.22103155
H     -0.48000039     1.67371142    -1.07502436
H     -0.43542885     1.85024501     0.69894270
H     -1.74483077    -0.23154079     0.94765895
H     -1.80614701    -0.30379011    -0.82656798
H     -1.55189782    -2.73059947     2.16743021
H     -1.12177774    -5.22189124     1.09798222
H     -0.53522128    -4.72440225    -1.53894062
      16
Molecule       5239 -1569.94335017   COCC1=CN=CN1
C     -0.06074512     1.40909564    -0.04876446
O     -0.01094360     0.00536712    -0.14389986
C     -1.26456564    -0.59892618     0.05889097
C     -1.08189433    -2.08072019     0.02981648
C      0.03055237    -2.87559056     0.12051428
N     -0.31328832    -4.20929016     0.06331554
C     -1.61782680    -4.22558251    -0.05805249
N     -2.13795937    -2.96168624    -0.08508810
H      0.95255353     1.78108335    -0.21485012
H     -0.72946347     1.84633678    -0.80722886
H     -0.40467311     1.73962278     0.94415140
H     -1.69307494    -0.27201628     1.02542820
H     -1.98321484    -0.28042120    -0.72036336
H      1.05506809    -2.55460450     0.21583080
H     -2.24184952    -5.10381647    -0.13154180
H     -3.10974944    -2.71869779    -0.18245376
      15
Molecule       5240 -1500.23708832   COCC1=CN=CO1
C      0.35463899     1.43088411     0.04156503
O      0.56190432     0.03930082    -0.03856555
C      0.19783334    -0.63284838     1.14040005
C      0.46039532    -2.08391517     0.93459903
C      0.94302185    -2.83200438    -0.08496609
N      0.96608143    -4.17067155     0.30135502
C      0.50647879    -4.15872963     1.50616050
O      0.17284442    -2.92822144     1.97275226
H      0.95234331     1.88562008     0.84682722
H      0.66321671     1.85899054    -0.91442413
H     -0.70451878     1.67508627     0.21769521
H      0.77372667    -0.25942764     2.00638546
H     -0.86805666    -0.46774113     1.38051411
H      1.27165677    -2.50759403    -1.05756509
H      0.35527016    -4.98677185     2.18034557
      16
Molecule       5241 -1574.33026887   COCC1=NC=CN1
C      0.02154246     1.33266202    -0.04636218
O     -0.01320186    -0.07259192    -0.14756432
C     -1.31036451    -0.60624910     0.03109845
C     -1.20807445    -2.09780865    -0.01966651
N     -2.20288891    -2.94674801    -0.14953143
C     -1.62057103    -4.19427611    -0.10549942
C     -0.26353614    -4.09000523     0.04812565
N     -0.01371762    -2.73663237     0.10775731
H      1.05812604     1.64477164    -0.19228356
H     -0.60598167     1.80938657    -0.81448679
H     -0.32084356     1.67737228     0.94158364
H     -1.72751228    -0.28048903     0.99973861
H     -2.00273520    -0.25598187    -0.74962110
H     -2.21208706    -5.09305363    -0.19112066
H      0.52528428    -4.82051475     0.11165730
H      0.87353013    -2.26801952     0.18268128
      15
Molecule       5242 -1500.92107364   COCC1=NC=CO1
C     -0.01858582     1.34343221    -0.14279309
O      0.01606624    -0.06521875    -0.11522413
C     -1.23989199    -0.62687150     0.20224195
C     -1.13402726    -2.11175452     0.17621870
N     -1.30745237    -2.94219424     1.15604722
C     -1.10942022    -4.19465363     0.58954139
C     -0.82029231    -4.04284537    -0.72363256
O     -0.83777630    -2.70826341    -1.00628683
H      0.98559729     1.68592547    -0.40178227
H     -0.72969915     1.71930972    -0.89553044
H     -0.29852094     1.76491669     0.83533211
H     -1.57476069    -0.33679263     1.20816980
H     -2.00283069    -0.29056273    -0.52069304
H     -1.18733399    -5.10088506     1.16843743
H     -0.59167899    -4.70618437    -1.53975874
      17
Molecule       5243 -1690.55129763   OCCC1=CC=CN1
O     -0.09176244     1.45505566     0.11047560
C      0.02301526     0.04169102     0.07007845
C     -1.38622415    -0.53441339    -0.10341015
C     -1.41356991    -2.02866656    -0.13199292
C     -1.46453137    -2.91795236    -1.18458017
C     -1.42598249    -4.23625026    -0.65010360
C     -1.35209753    -4.12017343     0.71732398
N     -1.34159503    -2.78083812     1.01989269
H      0.79259636     1.82833880     0.16530800
H      0.65600733    -0.29290640    -0.76566023
H      0.47385066    -0.35080611     0.99640662
H     -2.01681709    -0.14302444     0.70537607
H     -1.80359917    -0.14659935    -1.03738117
H     -1.52655318    -2.64429708    -2.22735041
H     -1.45635615    -5.16121642    -1.20519790
H     -1.31412399    -4.86595720     1.49497214
H     -1.31304975    -2.39977009     1.94971383
      16
Molecule       5244 -1619.99162289   OCCC1=CC=CO1
O     -0.07568665     1.43284935    -0.14946470
C      0.03862209     0.01943397    -0.11893462
C     -1.35940664    -0.54440292     0.15157183
C     -1.39077732    -2.03128704     0.19827312
C     -1.63292208    -2.93704800     1.18512172
C     -1.50226267    -4.23702362     0.59376666
C     -1.18843514    -4.02387784    -0.70877852
O     -1.11559403    -2.68993910    -0.96838662
H      0.79082082     1.80073009    -0.34489152
H      0.41328384    -0.37807409    -1.07372072
H      0.72722828    -0.31503289     0.67270904
H     -1.72105646    -0.15349471     1.10710412
H     -2.03457342    -0.16862641    -0.62682670
H     -1.87853131    -2.70666520     2.21018880
H     -1.62872392    -5.19345833     1.07622749
H     -0.99519364    -4.67404665    -1.54592438
      16
Molecule       5245 -1577.76274567   OCCC1=CN=CN1
O     -0.08364160     1.45480225     0.10198530
C      0.02599249     0.04208667     0.08534865
C     -1.38129009    -0.52565191    -0.12852825
C     -1.42269493    -2.01742941    -0.13124175
C     -1.53186301    -2.94324965    -1.13874966
N     -1.49691329    -4.22816251    -0.64585526
C     -1.36691919    -4.09264132     0.65216924
N     -1.31370653    -2.77919945     1.01883007
H      0.80047741     1.82703345     0.16748475
H      0.68480268    -0.30873685    -0.72318434
H      0.44279642    -0.33943390     1.03239207
H     -2.03859850    -0.11207419     0.64698658
H     -1.76060116    -0.15648275    -1.08593615
H     -1.63896677    -2.74934898    -2.19588116
H     -1.30884318    -4.89438529     1.37342458
H     -1.23521590    -2.42370743     1.95717252
      15
Molecule       5246 -1507.97616260   OCCC1=CN=CO1
O     -0.05997816     1.42943177    -0.13258167
C      0.04661894     0.01664397    -0.11341805
C     -1.35994990    -0.53631060     0.13760875
C     -1.40815248    -2.02011797     0.17444713
C     -1.67393905    -2.95259121     1.12253595
N     -1.56155092    -4.22715624     0.57630139
C     -1.23703604    -4.00878957    -0.65383211
O     -1.12133964    -2.70143122    -0.98592487
H      0.81195766     1.79634315    -0.30457662
H      0.42869734    -0.37542578    -1.06776073
H      0.72342450    -0.33030958     0.68280540
H     -1.72809788    -0.15034298     1.09277671
H     -2.02477517    -0.14926823    -0.64383075
H     -1.94139912    -2.80017416     2.15621499
H     -1.05040771    -4.72606840    -1.43760163
      16
Molecule       5247 -1579.69923989   OCCC1=NC=CN1
O      0.04274218     1.42906775     0.25866280
C      0.01542322     0.01323060     0.25596225
C     -1.35413377    -0.54767260    -0.17299520
C     -1.39511219    -2.04079627    -0.14691767
N     -0.99318532    -2.84128631    -1.11278253
C     -1.15923526    -4.12054170    -0.63452334
C     -1.66684921    -4.09864815     0.63601956
N     -1.81030236    -2.76168306     0.93926191
H     -0.01942053     1.72726505    -0.65444450
H      0.79683802    -0.41448617    -0.38795608
H      0.23702099    -0.29288581     1.28406963
H     -2.12748237    -0.12161852     0.47608581
H     -1.56823455    -0.22062666    -1.19605075
H     -0.90903262    -4.98234724    -1.23431643
H     -1.94010176    -4.87477949     1.33106183
H     -2.17083853    -2.38465881     1.79970624
      15
Molecule       5248 -1509.16278301   OCCC1=NC=CO1
O     -0.11176423     1.44720968     0.03420032
C     -0.12809685     0.08557199     0.43465309
C     -1.09909478    -0.63168649    -0.49666600
C     -1.21252956    -2.08318367    -0.18450565
N     -0.60497944    -2.76519160     0.73535009
C     -1.07727385    -4.06483163     0.58056755
C     -1.95879925    -4.09382490    -0.44271732
O     -2.05813914    -2.82618783    -0.94684183
H      0.49613203     1.91992845     0.60967351
H      0.86629422    -0.37614787     0.35835846
H     -0.46005594    -0.03155482     1.47579818
H     -2.08594294    -0.15854006    -0.42710477
H     -0.77118506    -0.49927703    -1.53476207
H     -0.74587933    -4.87081689     1.21538414
H     -2.56022669    -4.85091654    -0.91494377
      19
Molecule       5249 -1878.38056944   CCCC1=CNC=C1
C      0.02058983     1.59145802    -0.03496386
C      0.09389663     0.06287617    -0.05242948
C      0.62972999    -0.52867472     1.26495157
C      0.71786034    -2.02769507     1.26097243
C     -0.09631589    -2.89909611     1.95094695
N      0.29717475    -4.18185586     1.65808328
C      1.35725477    -4.15138056     0.78919572
C      1.64026596    -2.83282867     0.52390291
H      1.00903051     2.03430242     0.13302116
H     -0.36330614     1.98501796    -0.98156246
H     -0.63841619     1.94800685     0.76503295
H     -0.89942404    -0.35804136    -0.25107124
H      0.73285115    -0.26882260    -0.88014008
H      1.61933937    -0.09576610     1.46674751
H     -0.01616164    -0.20343677     2.09045979
H     -0.91687544    -2.70811344     2.62474703
H     -0.11929916    -5.01457148     2.03444568
H      1.81761258    -5.06210036     0.44099156
H      2.42609352    -2.47482026    -0.12476130
      18
Molecule       5250 -1767.62075559   CCCC1=CNC=N1
C     -0.03523709     1.57287457    -0.02395959
C      0.13237048     0.05282473    -0.07279817
C      0.66867321    -0.53280057     1.24548197
C      0.77374746    -2.02576616     1.22467383
C      1.89636475    -2.81102114     1.29449414
N      1.44645970    -4.11306884     1.21982475
C      0.09013124    -4.06070527     1.10993376
N     -0.34857044    -2.82450800     1.10899197
H      0.91873497     2.07402079     0.17741273
H     -0.42065672     1.96214420    -0.97165414
H     -0.73490926     1.86853976     0.76601140
H     -0.82672332    -0.42606591    -0.29809665
H      0.81278441    -0.22242231    -0.88849126
H      1.65230062    -0.10229137     1.46999400
H      0.00039735    -0.23050820     2.06263182
H      2.94324726    -2.57484351     1.38989051
H      2.01445093    -4.94255961     1.24975416
H     -0.51684934    -4.95113115     1.03728938
      18
Molecule       5251 -1806.53826535   CCCC1=COC=C1
C      0.02596871     1.58554342    -0.04120247
C      0.11164531     0.05779926    -0.05864453
C      0.61133720    -0.52739878     1.27540705
C      0.71951793    -2.02330462     1.27037053
C     -0.03674087    -2.90912772     1.97335620
O      0.33256598    -4.19252198     1.70810656
C      1.35122758    -4.12586037     0.81220325
C      1.63279248    -2.83434855     0.50623671
H      1.00515903     2.03550490     0.15799981
H     -0.33077042     1.97552816    -0.99948434
H     -0.66135861     1.93573588     0.73716960
H     -0.87140088    -0.37104127    -0.28758790
H      0.77901657    -0.26661964    -0.86664434
H      1.58953382    -0.08613804     1.51055440
H     -0.06431336    -0.21536159     2.08114956
H     -0.84196319    -2.79029781     2.68015927
H      1.76188142    -5.07188797     0.49969550
H      2.39649710    -2.48853955    -0.17371078
      17
Molecule       5252 -1696.49632234   CCCC1=COC=N1
C     -0.05691408     1.56128312     0.04920319
C     -0.13325541     0.03843136    -0.07696302
C      0.77434896    -0.51125667    -1.19209123
C      0.75240392    -2.00225407    -1.28132063
C      0.31377430    -2.81217804    -2.27568155
O      0.49143083    -4.11419363    -1.88785457
C      1.03699866    -4.01615377    -0.65654084
N      1.21787667    -2.80827493    -0.23813538
H      0.96364024     1.88898854     0.27662529
H     -0.36246092     2.05497165    -0.88041147
H     -0.70906754     1.92606283     0.84867134
H      0.15351101    -0.43340942     0.86916230
H     -1.16742832    -0.26965634    -0.27446600
H      0.47760070    -0.08691440    -2.15856145
H      1.80484232    -0.18137486    -1.00657597
H     -0.11644814    -2.65607275    -3.24975106
H      1.26677176    -4.94217679    -0.15289097
      18
Molecule       5253 -1753.53881560   CCNC1=CNC=C1
C     -0.02239927     1.52909401     0.00161165
C     -0.02367555     0.00589542     0.07833066
N      0.85311426    -0.46194691     1.13914353
C      0.90400361    -1.84216212     1.37645209
C      0.44706392    -2.85581765     0.55603068
N      0.76774116    -4.05597465     1.16333160
C      1.40104363    -3.82175578     2.34962289
C      1.50659533    -2.46013429     2.51439321
H      0.99146798     1.90836927    -0.15629787
H     -0.65609636     1.87612632    -0.81949306
H     -0.40940645     1.97125237     0.92738720
H     -1.05767310    -0.36621233     0.19861818
H      0.34433901    -0.40951452    -0.86902077
H      0.72350499     0.06279501     1.99471452
H     -0.06327125    -2.83012537    -0.39118052
H      0.55454468    -4.96204626     0.78862718
H      1.72904593    -4.63381322     2.97846127
H      1.96893566    -1.95201528     3.34716006
      17
Molecule       5254 -1645.12274962   CCNC1=CNC=N1
C     -0.06226767     1.53987271     0.00866016
C     -0.05333335     0.01897734    -0.10399175
N     -1.36142940    -0.53059773     0.20644299
C     -1.54584641    -1.90081187     0.09190577
C     -0.61338638    -2.91460797     0.10583985
N     -1.36336644    -4.08097873     0.01598318
C     -2.66651356    -3.72048191    -0.05852347
N     -2.81768038    -2.41393519    -0.01700283
H      0.93069654     1.94845068    -0.19861205
H     -0.76057462     1.98299892    -0.71077851
H     -0.36575450     1.85263705     1.01195026
H      0.29550822    -0.28489845    -1.10725780
H      0.66839049    -0.39557920     0.61224968
H     -2.13320047    -0.02308983    -0.20580106
H      0.45956093    -2.92919724     0.17389753
H     -0.99869244    -5.01748746    -0.00053095
H     -3.46450163    -4.44282074    -0.14329983
      17
Molecule       5255 -1682.29264551   CCNC1=COC=C1
C     -0.00642633     1.53056343    -0.00097579
C     -0.04696364     0.00794200     0.06563426
N     -1.40372398    -0.48520167    -0.11784943
C     -1.60836121    -1.86045813    -0.03526959
C     -0.68102891    -2.86458356    -0.05848141
O     -1.30590243    -4.08614953    -0.02460888
C     -2.63397990    -3.84637954     0.03512257
C     -2.88968959    -2.51351418     0.02965480
H      1.01939067     1.89367422     0.10624171
H     -0.40439472     1.88832195    -0.95498381
H     -0.60098965     1.97712164     0.80471996
H      0.57204138    -0.41389437    -0.73665373
H      0.39266315    -0.34336453     1.01594613
H     -2.08380761     0.04129407     0.41459559
H      0.39277015    -2.88861748    -0.10845378
H     -3.26894299    -4.71647804     0.07412446
H     -3.85842530    -2.03882616     0.05920148
      16
Molecule       5256 -1574.33968151   CCNC1=COC=N1
C     -0.05812961     1.54149362    -0.00372322
C     -0.04520042     0.02095151     0.10681229
N     -1.36768065    -0.52822845    -0.14393406
C     -1.54351988    -1.89254814    -0.05668830
C     -0.64070676    -2.91333378    -0.09117533
O     -1.35578714    -4.09503952    -0.02617075
C     -2.63545287    -3.70536063     0.05673289
N     -2.82438741    -2.42498333     0.04605953
H      0.94357456     1.94702643     0.16198239
H     -0.40224162     1.85640624    -0.99301335
H     -0.72391748     1.98452855     0.74577481
H      0.64051130    -0.39693833    -0.64169598
H      0.34378324    -0.28595943     1.09319112
H     -2.12943604    -0.01838384     0.28229486
H      0.42716948    -2.99905829    -0.16255938
H     -3.38097275    -4.48215985     0.12643842
      17
Molecule       5257 -1687.58380535   CCOC1=CNC=C1
C     -0.08014163     1.52790612     0.01157215
C     -0.01603069     0.01125087     0.00408660
O     -1.34298884    -0.48887942     0.01145990
C     -1.46376518    -1.84182509     0.00627466
C     -0.47626658    -2.80723172    -0.00549080
N     -1.11847574    -4.03062997    -0.00615898
C     -2.47280730    -3.85006574     0.00480410
C     -2.72604951    -2.49817224     0.01274244
H      0.92950504     1.94946792     0.00602871
H     -0.61465907     1.89454761    -0.86918795
H     -0.60152197     1.88638081     0.90349691
H      0.51365588    -0.35581183    -0.88870351
H      0.52660085    -0.36404673     0.88560504
H      0.59712521    -2.73830395    -0.01328989
H     -0.65264361    -4.91943848    -0.01363621
H     -3.14726985    -4.69105962     0.00611808
H     -3.69075485    -2.01708616     0.02213365
      16
Molecule       5258 -1579.06482782   CCOC1=CNC=N1
C     -0.00464540     1.49067984    -0.01735137
C      0.00129508    -0.02678723     0.00289815
O      0.67472876    -0.46709536    -1.17966013
C      0.78235812    -1.79975647    -1.34361612
C      1.39216576    -2.42123794    -2.40772441
N      1.25295315    -3.77189510    -2.13598572
C      0.58863331    -3.88988635    -0.96151220
N      0.28731802    -2.71049115    -0.45240045
H      1.01634847     1.88301557    -0.03041578
H     -0.52680084     1.86531936    -0.90252015
H     -0.51202577     1.87495988     0.87263865
H      0.51846079    -0.41577276     0.88808506
H     -1.01686559    -0.43339020     0.02035150
H      1.88616421    -2.04835834    -3.28668250
H      1.58736067    -4.52564237    -2.71147857
H      0.34949520    -4.84564311    -0.52107031
      16
Molecule       5259 -1615.73208862   CCOC1=COC=C1
C     -0.07631005     1.52771536     0.01149187
C     -0.01502544     0.01196107     0.00394865
O     -1.34836783    -0.48777094     0.01149638
C     -1.46390630    -1.83323177     0.00635143
C     -0.50254060    -2.80377819    -0.00533642
O     -1.10020173    -4.03647372    -0.00628622
C     -2.43789042    -3.83147354     0.00485319
C     -2.73039837    -2.50641543     0.01295480
H      0.93495676     1.94490850     0.00580906
H     -0.60885990     1.89611733    -0.86956076
H     -0.59549498     1.88785772     0.90386249
H      0.50850990    -0.35976443    -0.88942251
H      0.52166275    -0.36809279     0.88593485
H      0.57215918    -2.79872915    -0.01354154
H     -3.04887064    -4.71917441     0.00557323
H     -3.70386306    -2.04378476     0.02242848
      15
Molecule       5260 -1506.93386937   CCOC1=COC=N1
C     -0.04811543     1.48967809     0.01069464
C      0.01055115    -0.02593298     0.00240720
O     -1.34259516    -0.50532988     0.01031283
C     -1.50989756    -1.83424616     0.00515356
C     -2.69273065    -2.50735111     0.01066799
O     -2.38848348    -3.84917431     0.00196331
C     -1.04816050    -3.89510682    -0.00810697
N     -0.46226336    -2.73809054    -0.00694864
H      0.96575259     1.90082245     0.00489336
H     -0.57839470     1.86281728    -0.86992734
H     -0.56455005     1.85367737     0.90328708
H      0.52709857    -0.40541412    -0.88658198
H      0.54067802    -0.41457710     0.87934815
H     -3.73041421    -2.23227450     0.01965769
H     -0.58911288    -4.87097798    -0.01618247
      17
Molecule       5261 -1683.62359309   COCC1=CNC=C1
C     -0.20809714     1.41143908    -0.39719311
O     -0.27365817     0.01609811    -0.54739558
C     -0.98978057    -0.61346993     0.49478635
C     -1.01255023    -2.09095074     0.25878943
C     -0.43584983    -2.74956916    -0.80200057
N     -0.68292452    -4.09153019    -0.64860382
C     -1.40905008    -4.30323843     0.49460631
C     -1.63007756    -3.07961701     1.08121898
H      0.36004444     1.80672375    -1.24301975
H     -1.20948080     1.87196742    -0.39617471
H      0.29966225     1.70054038     0.53739606
H     -0.52192881    -0.38040160     1.46884435
H     -2.01761641    -0.20955586     0.54414039
H      0.12195174    -2.36591080    -1.63877933
H     -0.37622237    -4.80910159    -1.28069425
H     -1.70471942    -5.29640470     0.79209392
H     -2.17378429    -2.90815952     1.99831033
      16
Molecule       5262 -1572.59206764   COCC1=CNC=N1
C     -0.04849126     1.39895203     0.01031275
O      0.01150068    -0.00572053     0.00224850
C     -1.26489159    -0.60712945     0.01073261
C     -1.09801110    -2.09171954     0.00202733
C      0.06636298    -2.81202162    -0.00945094
N     -0.32900945    -4.13390304    -0.01263749
C     -1.69057013    -4.14875918    -0.00437931
N     -2.18824562    -2.93371279     0.00492670
H      0.97889862     1.77133544     0.00276641
H     -0.57536381     1.79142529    -0.87420984
H     -0.55882461     1.78191654     0.90859652
H     -1.83808971    -0.29431509     0.90092715
H     -1.85397739    -0.28590176    -0.86596269
H      1.09975332    -2.51421167    -0.01499783
H      0.27883859    -4.93516155    -0.02034220
H     -2.25853870    -5.06713654    -0.00519700
      16
Molecule       5263 -1611.44682645   COCC1=COC=C1
C     -0.20130472     1.41526327    -0.38916564
O     -0.26228766     0.01734554    -0.53351442
C     -0.99743608    -0.60785906     0.49412987
C     -1.00737139    -2.08377630     0.25950309
C     -0.41337433    -2.75076709    -0.76460287
O     -0.63154783    -4.09067837    -0.65642950
C     -1.37990179    -4.27835289     0.46009599
C     -1.64287874    -3.09135840     1.06404407
H      0.38367664     1.80478790    -1.22561469
H     -1.20317542     1.87303612    -0.41195007
H      0.28736621     1.70830849     0.55377953
H     -0.55343169    -0.37698325     1.47952999
H     -2.03000343    -0.21484218     0.52200799
H      0.17136813    -2.42707808    -1.60724386
H     -1.63955176    -5.29940842     0.68585894
H     -2.21519532    -2.94326925     1.96701165
      15
Molecule       5264 -1501.03277033   COCC1=COC=N1
C     -0.00054188     1.39649622     0.03261647
O      0.00017244    -0.01093469    -0.00341599
C      0.65982225    -0.58544609     1.10026837
C      0.60584762    -2.06963858     0.96518563
C      0.04707751    -2.82399219    -0.00983180
O      0.25465231    -4.14150830     0.30631468
C      0.93617122    -4.10028333     1.47017912
N      1.17771686    -2.91125003     1.91563953
H      1.02207321     1.80530748     0.02165400
H     -0.53038488     1.74499630    -0.85682209
H     -0.51439856     1.78135485     0.92750517
H      1.71058293    -0.25109166     1.15263458
H      0.18764003    -0.27737519     2.04934743
H     -0.48862610    -2.61494151    -0.91730192
H      1.20919052    -5.04730978     1.90848426
      17
Molecule       5265 -1689.48829659   OCCC1=CNC=C1
O     -0.07318212     1.46860297     0.05766234
C      0.02419300     0.05236315     0.10470014
C     -1.37937321    -0.52278826    -0.09422550
C     -1.40311375    -2.02219832    -0.04379818
C     -1.53456331    -2.87689174    -1.11680711
N     -1.47951624    -4.16635960    -0.64975915
C     -1.31660105    -4.15785634     0.71164941
C     -1.26394166    -2.84538317     1.11603005
H      0.80732601     1.83387905     0.18236284
H      0.69070968    -0.33307501    -0.68301938
H      0.42952026    -0.29025308     1.06988810
H     -2.03104670    -0.09649606     0.67790577
H     -1.76185558    -0.16702665    -1.05717251
H     -1.66675793    -2.66899086    -2.16700565
H     -1.56774849    -4.99050561    -1.21695813
H     -1.25786176    -5.07780603     1.27083104
H     -1.14610684    -2.50250325     2.13334689
      16
Molecule       5266 -1579.07298544   OCCC1=CNC=N1
O      0.12179854     1.43040833     0.11476581
C      0.05881037     0.01454352     0.18106829
C     -1.35933665    -0.52697995    -0.06324843
C     -1.41543262    -2.02025488    -0.00684679
C     -1.99363577    -2.82644055     0.94074860
N     -1.73414826    -4.11903788     0.53751153
C     -1.01991228    -4.04208292    -0.61942061
N     -0.80870372    -2.79738425    -0.97601472
H     -0.06678005     1.68779979    -0.79328051
H      0.75417865    -0.45990893    -0.52567662
H      0.38620456    -0.25288676     1.19129029
H     -2.03936626    -0.09046316     0.67551972
H     -1.69532148    -0.18913854    -1.05294333
H     -2.55241021    -2.60944693     1.83594232
H     -2.02902570    -4.95909838     1.00565551
H     -0.68832816    -4.92120381    -1.15183585
      16
Molecule       5267 -1617.40691139   OCCC1=COC=C1
O     -0.07393747     1.46413869     0.05441406
C      0.02602424     0.05044047     0.11466965
C     -1.37286238    -0.52275711    -0.12179765
C     -1.40442207    -2.01932396    -0.05147843
C     -1.58035670    -2.89027507    -1.08205968
O     -1.53485718    -4.17950464    -0.64995092
C     -1.32304337    -4.13353316     0.69101307
C     -1.23421606    -2.84765651     1.11490723
H      0.80326860     1.83425000     0.18822613
H      0.71460236    -0.34085019    -0.65049819
H      0.40323348    -0.28460116     1.09406007
H     -2.04788944    -0.08669778     0.62420168
H     -1.72459589    -0.18183615    -1.10107371
H     -1.75058170    -2.75509912    -2.13785596
H     -1.26528320    -5.08765011     1.18841192
H     -1.07582223    -2.51626632     2.12988476
      15
Molecule       5268 -1507.55447624   OCCC1=COC=N1
O      0.11689096     1.42886150     0.11246014
C      0.06215287     0.01417398     0.16664592
C     -1.36322639    -0.52556955    -0.04631923
C     -1.41988077    -2.01629742     0.00043680
C     -1.98384224    -2.84224730     0.91560091
O     -1.75124895    -4.13634381     0.53397621
C     -1.04385772    -4.01914678    -0.61016756
N     -0.81283950    -2.80438083    -0.98185155
H     -0.06442965     1.69630619    -0.79415954
H      0.74106135    -0.45158007    -0.56147292
H      0.41385905    -0.26300759     1.16582642
H     -2.02454812    -0.09643706     0.71279539
H     -1.72544231    -0.18331569    -1.02480878
H     -2.54760585    -2.70212027     1.82155595
H     -0.74906824    -4.93695556    -1.09444618
      19
Molecule       5269 -1875.60635008   CCCN1C=CC=C1
C     -0.03097558     1.55019184    -0.01308720
C      0.00284093     0.02021393    -0.00155692
C      0.73305966    -0.53503488     1.22905619
N      0.78189690    -1.98566921     1.26909024
C     -0.18129576    -2.80183033     1.81130219
C      0.17151310    -4.10986371     1.57096056
C      1.39630963    -4.08851373     0.84908865
C      1.74356420    -2.76828454     0.67700820
H      0.98052005     1.97156531    -0.02159933
H     -0.55417039     1.92628343    -0.89681965
H     -0.54544893     1.94462256     0.87035963
H     -1.01657772    -0.38218775    -0.01745089
H      0.49827927    -0.35528732    -0.90429742
H      1.76161583    -0.15837554     1.25593701
H      0.24337835    -0.18529329     2.14467733
H     -1.03002491    -2.37742576     2.32475919
H     -0.37894065    -4.98174546     1.88978218
H      1.96416223    -4.94091148     0.50880970
H      2.59261883    -2.31433105     0.19004887
      18
Molecule       5270 -1763.10519745   CCCN1C=CN=C1
C     -0.01328712     1.55660217     0.04416045
C      0.06487332     0.02828355     0.04187280
C      0.66188569    -0.51710393    -1.26140058
N      0.74122185    -1.96847240    -1.29609486
C      1.65524310    -2.76354285    -0.63702212
C      1.29868374    -4.05508087    -0.92414039
N      0.19093102    -4.08127670    -1.73830652
C     -0.11357199    -2.81863095    -1.93619065
H      0.97870111     2.00726103    -0.07099266
H     -0.64144965     1.92504365    -0.77441733
H     -0.43899741     1.92613088     0.98113514
H      0.67255204    -0.31938614     0.88522725
H     -0.93264904    -0.40456109     0.17962602
H      0.05347934    -0.20108982    -2.11515754
H      1.66664237    -0.10793788    -1.41767678
H      2.45357505    -2.33892547    -0.05044402
H      1.77946914    -4.96477042    -0.59739396
H     -0.93303607    -2.44924990    -2.53616691
      17
Molecule       5271 -1685.83430895   OCCN1C=CC=C1
O     -0.06927632     1.42062236     0.01082499
C      0.03476208     0.00809182     0.00245822
C     -1.39498133    -0.53744263     0.01162688
N     -1.43806251    -1.98517434     0.00451591
C     -1.41786795    -2.77917760    -1.11779933
C     -1.37726015    -4.09445367    -0.71789968
C     -1.36755121    -4.10174247     0.70438818
C     -1.40269666    -2.79063857     1.11825189
H      0.81760744     1.79123792     0.00520382
H      0.55896189    -0.36192495    -0.89177458
H      0.57387024    -0.37139158     0.88376534
H     -1.91540396    -0.16655471     0.89932068
H     -1.93031853    -0.15725366    -0.86318498
H     -1.44193921    -2.33454866    -2.10051101
H     -1.37046074    -4.95337961    -1.37128190
H     -1.35189519    -4.96731418     1.34878459
H     -1.41330520    -2.35608632     2.10569740
      16
Molecule       5272 -1573.18757413   OCCN1C=CN=C1
O     -0.07113187     1.42664911    -0.00129512
C      0.03677267     0.01722339    -0.06169321
C     -1.38568262    -0.53191942     0.06327155
N     -1.42623276    -1.98061086     0.01587936
C     -1.33051864    -2.77550354    -1.10817140
C     -1.35511191    -4.06679765    -0.65184090
N     -1.46040224    -4.09347416     0.71930731
C     -1.49735322    -2.83191492     1.08172675
H      0.81034683     1.80399357    -0.06970417
H      0.47917289    -0.32207263    -1.01080296
H      0.65403094    -0.38744391     0.75483046
H     -1.81693725    -0.20167149     1.01200954
H     -2.00529504    -0.12050410    -0.73902891
H     -1.26766163    -2.34957349    -2.09626849
H     -1.31071983    -4.97655850    -1.23120990
H     -1.58370465    -2.46278066     2.09372363
      15
Molecule       5273 -1587.67676777   CC(=O)C1=CC=CN1
C      0.06849362     1.50886794     0.00725027
C      0.02148853    -0.00742388     0.00110151
O      1.03856745    -0.68598318    -0.00863385
C     -1.28934507    -0.64726980     0.00973529
C     -2.59850241    -0.18005463     0.02226029
C     -3.45150510    -1.30401406     0.02528147
C     -2.64398226    -2.43106749     0.01470037
N     -1.35148817    -2.02174041     0.00548013
H      1.10932094     1.83363455    -0.00042864
H     -0.44941087     1.91412231    -0.86838193
H     -0.43388750     1.90644847     0.89537789
H     -2.89733142     0.85692244     0.02838941
H     -4.53034445    -1.30161930     0.03414321
H     -2.90117593    -3.47857387     0.01311531
H     -0.51509967    -2.58400320    -0.00342515
      14
Molecule       5274 -1511.38165649   CC(=O)C1=CC=CO1
C     -0.11380439     1.50116327     0.01078006
C      0.04639881    -0.00725201     0.00365604
O      1.13419131    -0.55182487    -0.00738956
C     -1.17861108    -0.81605924     0.01082478
C     -1.36782138    -2.17120627     0.00755026
C     -2.77489849    -2.38490649     0.01853573
C     -3.34201982    -1.14447053     0.02782406
O     -2.39429809    -0.18342660     0.02338120
H      0.87472181     1.96004894     0.00489822
H     -0.68695562     1.83039215    -0.86201060
H     -0.67346664     1.82363434     0.89476231
H     -0.58138478    -2.90859086    -0.00174068
H     -3.29758347    -3.32847481     0.01948789
H     -4.36346902    -0.79842421     0.03758794
      14
Molecule       5275 -1473.11110899   CC(=O)C1=CN=CN1
C      0.06323571     1.51318029     0.00766399
C      0.03260289    -0.00175346     0.00201889
O      1.04966954    -0.67652632    -0.00920613
C     -1.27581857    -0.65246122     0.00981377
C     -2.59295383    -0.23089460     0.02192757
N     -3.44623508    -1.29631143     0.02459251
C     -2.66293727    -2.36335638     0.01413876
N     -1.35482315    -2.03059605     0.00502594
H      1.09986569     1.85077869    -0.00136435
H     -0.46146116     1.91116279    -0.86728666
H     -0.44354967     1.90391053     0.89635570
H     -2.96278551     0.78377922     0.02885430
H     -3.00308843    -3.38825879     0.01283292
H     -0.53990623    -2.62473157    -0.00379607
      13
Molecule       5276 -1397.45480235   CC(=O)C1=CN=CO1
C     -0.02637219     1.51218577    -0.07348305
C     -0.02462087     0.00280890     0.05287801
O     -0.03976543    -0.57389815     1.12157407
C     -0.00304944    -0.77914527    -1.19201643
C      0.00436583    -2.11896749    -1.44587488
N      0.02638561    -2.33272054    -2.81032735
C      0.03127782    -1.13723048    -3.31431306
O      0.01437847    -0.13976837    -2.41137299
H      0.86052651     1.85224679    -0.61864551
H     -0.89715970     1.84789659    -0.64658826
H     -0.04329223     1.95200120     0.92373202
H     -0.00474623    -2.92743632    -0.73332298
H      0.04690048    -0.85286282    -4.35515785
      14
Molecule       5277 -1473.76999393   CC(=O)C1=NC=CN1
C     -0.01151341     1.48669746     0.00833664
C     -0.00050630    -0.02303913     0.00208282
O      1.02082508    -0.68882384    -0.00893138
C     -1.30521838    -0.70222189     0.01024189
N     -2.51617139    -0.16566824     0.02236753
C     -3.38033065    -1.22096908     0.02538709
C     -2.68671674    -2.41532435     0.01500121
N     -1.37000614    -2.06648887     0.00555317
H      1.01405266     1.85652450     0.00027769
H     -0.55938455     1.86310874    -0.86102509
H     -0.54281164     1.85583488     0.89102509
H     -4.45041684    -1.07886985     0.03476467
H     -3.01202157    -3.44257615     0.01367443
H     -0.55448252    -2.65907272    -0.00346274
      13
Molecule       5278 -1396.18409568   CC(=O)C1=NC=CO1
C     -0.01641512     1.48388101     0.00409366
C     -0.02484878    -0.02840251     0.02375128
O     -0.04608920    -0.69064550     1.03655485
C     -0.00156852    -0.68144414    -1.31002223
N      0.02220316    -0.11056828    -2.48140447
C      0.03631625    -1.15683051    -3.38007223
C      0.01992086    -2.32764830    -2.68819277
O     -0.00429333    -2.03814498    -1.36590686
H      0.87886974     1.85154268    -0.50690964
H     -0.87399471     1.86231259    -0.56046688
H     -0.04443733     1.85188059     1.02989612
H      0.05687946    -0.99878822    -4.44639683
H      0.02206189    -3.37010370    -2.95735288
      14
Molecule       5282 -1475.60796917   NC(=O)C1=CC=CN1
N     -0.13666107     1.37140589     0.02301914
C      0.01769720    -0.00134549    -0.16397342
O      1.09713730    -0.50035782    -0.41931515
C     -1.22271458    -0.78159213    -0.07698239
C     -1.38194495    -2.14482496     0.08568118
C     -2.77001791    -2.41423873     0.12708905
C     -3.42745658    -1.20974818    -0.02371470
N     -2.48704313    -0.22449068    -0.12583056
H      0.74725416     1.85811730     0.08474437
H     -0.81313259     1.66829696     0.71152179
H     -0.56909405    -2.84688266     0.18170110
H     -3.24005504    -3.37703384     0.25444755
H     -4.48024409    -0.98033457    -0.07167189
H     -2.67368570     0.72822953    -0.38895870
      13
Molecule       5283 -1405.50700386   NC(=O)C1=CC=CO1
N     -0.14404364     1.31866215     0.01860415
C      0.04018221    -0.03265284     0.01190460
O      1.13585398    -0.56640330     0.00311191
C     -1.20015815    -0.83111488     0.01706663
C     -1.38928334    -2.18067059     0.01439959
C     -2.80115864    -2.39021621     0.02188551
C     -3.36634601    -1.15204118     0.02898465
O     -2.41054257    -0.19032870     0.02657995
H      0.66964722     1.90935137     0.01198167
H     -1.06157394     1.72783333     0.02170660
H     -0.60348523    -2.91812723     0.00751154
H     -3.32540112    -3.33270917     0.02208675
H     -4.38511290    -0.80041734     0.03594025
      13
Molecule       5284 -1361.10568885   NC(=O)C1=CN=CN1
N     -0.11100407     1.37814040    -0.00035051
C      0.02668364     0.00458781    -0.16379707
O      1.09462234    -0.51746309    -0.41562970
C     -1.22273082    -0.76276075    -0.05802017
C     -1.42262681    -2.11010427     0.14168712
N     -2.75790605    -2.40572729     0.19598439
C     -3.37467730    -1.25538781     0.01934151
N     -2.49926675    -0.22505063    -0.12058630
H      0.77546887     1.86154261     0.05026849
H     -0.79513414     1.70407156     0.66679970
H     -0.66163095    -2.86497454     0.26241528
H     -4.44448821    -1.11132036    -0.01720218
H     -2.72563531     0.72014107    -0.38364114
      12
Molecule       5285 -1291.75459735   NC(=O)C1=CN=CO1
N     -0.13090344     1.32725190     0.01912333
C      0.04482169    -0.02368711     0.01150223
O      1.13219734    -0.57090588     0.00216102
C     -1.20037067    -0.81639511     0.01537457
C     -1.42986922    -2.15513997     0.01117351
N     -2.79530844    -2.38966304     0.01854816
C     -3.31878963    -1.20594717     0.02576607
O     -2.42665003    -0.19174998     0.02588745
H      0.68697069     1.91282878     0.01344275
H     -1.04460010     1.74522348     0.02247279
H     -0.70429703    -2.95140684     0.00333001
H     -4.36308694    -0.93521559     0.03317728
      13
Molecule       5286 -1369.53816109   NC(=O)C1=NC=CN1
N     -0.04313840     1.30532481     0.00711755
C      0.02720341    -0.04739804     0.00125509
O      1.06129078    -0.69974832    -0.00927709
C     -1.29332911    -0.71365624     0.00947059
N     -2.49138321    -0.15780934     0.02099487
C     -3.37347156    -1.20481461     0.02449268
C     -2.69667513    -2.40482871     0.01445645
N     -1.37086729    -2.07046163     0.00513866
H      0.80633999     1.84267193     0.00195892
H     -0.94247145     1.75810910     0.01557530
H     -4.44113941    -1.04691460     0.03371424
H     -3.03302172    -3.42811931     0.01333996
H     -0.55990993    -2.66927313    -0.00355757
      12
Molecule       5287 -1291.47410062   NC(=O)C1=NC=CO1
N     -0.05832881     1.30185100     0.00714527
C      0.04669423    -0.05240533     0.00071811
O      1.08732778    -0.67721737    -0.00966343
C     -1.28990435    -0.71759681     0.00930057
N     -2.46151232    -0.15190429     0.02093416
C     -3.35589510    -1.20651138     0.02444465
C     -2.65625552    -2.36959545     0.01442623
O     -1.33140969    -2.06672728     0.00478929
H      0.78305421     1.85221184     0.00262404
H     -0.96257782     1.74364541     0.01611865
H     -4.42320218    -1.05436465     0.03372530
H     -2.91263434    -3.41488261     0.01268328
      15
Molecule       5288 -1583.01750996   CC(=O)C1=CNC=C1
C     -0.01994697     1.49576567     0.00530160
C     -0.02003436    -0.02732573     0.02718825
O     -0.03619430    -0.63887918     1.07922537
C     -0.00107077    -0.72815155    -1.26487747
C      0.01738660    -0.17479725    -2.53560969
N      0.03107082    -1.19696212    -3.43503352
C      0.02119764    -2.40825829    -2.77316948
C      0.00104812    -2.14949575    -1.43030900
H      0.87041894     1.87602611    -0.50731922
H     -0.89472111     1.87578369    -0.53367943
H     -0.03533246     1.86717191     1.03033753
H      0.02206879     0.85305804    -2.86076504
H      0.04594047    -1.08532944    -4.43416066
H      0.02948942    -3.33603572    -3.32200195
H     -0.01095591    -2.86698841    -0.62615253
      14
Molecule       5289 -1471.15076941   CC(=O)C1=CNC=N1
C     -0.06689591     1.49255336     0.01012861
C      0.02991770    -0.01792801     0.00359788
O      1.09500429    -0.60664368    -0.00776731
C     -1.24187791    -0.76768379     0.01138540
C     -1.37398291    -2.13916203     0.00754499
N     -2.72000567    -2.37281012     0.01777463
C     -3.34886119    -1.15467292     0.02746727
N     -2.48875152    -0.16995401     0.02395360
H      0.93631502     1.91975204     0.00293488
H     -0.63496379     1.84028496    -0.85859527
H     -0.61952312     1.83364703     0.89136205
H     -0.63945653    -2.92588580    -0.00138612
H     -3.16576991    -3.27580261     0.01815525
H     -4.42504746    -1.06505719     0.03669433
      14
Molecule       5290 -1508.97641269   CC(=O)C1=COC=C1
C     -0.02357387     1.49894362     0.00846233
C      0.03568206    -0.01978231     0.00207454
O      1.09373311    -0.61669205    -0.00881270
C     -1.24459991    -0.75291868     0.00953983
C     -2.51798204    -0.25418073     0.02173992
O     -3.42344991    -1.25346560     0.02504333
C     -2.72094833    -2.42863859     0.01488219
C     -1.39077690    -2.18561402     0.00526028
H      0.99115171     1.89759427     0.00135403
H     -0.56761049     1.86729752    -0.86813138
H     -0.55247669     1.86037236     0.89712346
H     -2.92188230     0.74506215     0.02886029
H     -3.32008650    -3.32367000     0.01618802
H     -0.58554508    -2.90153523    -0.00391469
      13
Molecule       5291 -1397.31675027   CC(=O)C1=COC=N1
C     -0.02317271     1.49718686    -0.03574257
C     -0.02438520    -0.01327375     0.03213920
O     -0.04171215    -0.63069716     1.07791376
C     -0.00295263    -0.73958691    -1.25810768
C      0.00032327    -2.08859396    -1.44073702
O      0.02235436    -2.33537622    -2.77397355
C      0.03179857    -1.10221987    -3.34746620
N      0.01757393    -0.12296931    -2.51009682
H      0.86349096     1.85127391    -0.57183179
H     -0.88765750     1.85166889    -0.60654591
H     -0.04280403     1.90471481     0.97516723
H     -0.01049753    -2.93522566    -0.77752010
H      0.04962365    -1.07203122    -4.42536852
      14
Molecule       5293 -1475.67511268   NC(=O)C1=CNC=C1
N     -0.04682216     1.35586761    -0.01405139
C      0.02213058    -0.02001088    -0.13553574
O      1.07980447    -0.59216007    -0.33062086
C     -1.26629929    -0.73690172    -0.05347680
C     -2.55062984    -0.22423818    -0.10541695
N     -3.41995852    -1.27174934    -0.01013797
C     -2.72164714    -2.45404258     0.09970828
C     -1.38562563    -2.15351906     0.07119552
H      0.84846584     1.81016119     0.08727735
H     -0.80197862     1.75739363     0.51790372
H     -2.90943588     0.78356887    -0.24096031
H     -4.42169728    -1.19315822    -0.04007075
H     -3.23918379    -3.39532570     0.18901194
H     -0.55820304    -2.84131797     0.13302826
      13
Molecule       5294 -1367.14044741   NC(=O)C1=CNC=N1
N     -0.10199570     1.31671782     0.00886272
C      0.05401459    -0.03425140     0.00251028
O      1.13540088    -0.60027843    -0.00888354
C     -1.22792873    -0.77801422     0.01109472
C     -1.37334303    -2.14216987     0.00796890
N     -2.72691476    -2.35900372     0.01876237
C     -3.33987350    -1.13684052     0.02787041
N     -2.46434269    -0.16254070     0.02355192
H      0.71468094     1.90238188     0.00241030
H     -1.02592648     1.71567026     0.01694556
H     -0.64853457    -2.93733754    -0.00073085
H     -3.18416640    -3.25570112     0.01977583
H     -4.41426298    -1.03047557     0.03731716
      13
Molecule       5295 -1401.93145490   NC(=O)C1=COC=C1
N     -0.04581225     1.35370088     0.00329102
C      0.02755407    -0.01459663    -0.12926323
O      1.07913564    -0.59325597    -0.32980068
C     -1.26357708    -0.73711696    -0.05259441
C     -2.53998966    -0.25744623    -0.12296379
O     -3.43463011    -1.26712689    -0.03954773
C     -2.71838624    -2.42378922     0.08548240
C     -1.39022513    -2.16256084     0.07718113
H      0.84187847     1.82544354     0.08631563
H     -0.81825644     1.76476921     0.50117088
H     -2.95810738     0.72634313    -0.26218375
H     -3.30383846    -3.32421151     0.16616625
H     -0.57442213    -2.86248123     0.15143056
      12
Molecule       5296 -1293.46016809   NC(=O)C1=COC=N1
N     -0.09731813     1.31725346     0.00799240
C      0.05386783    -0.03282079     0.00253216
O      1.12758835    -0.60917194    -0.00868053
C     -1.23203182    -0.77414680     0.01097741
C     -1.40429478    -2.11968798     0.00785643
O     -2.74138954    -2.37184207     0.01840416
C     -3.31970479    -1.14581270     0.02751852
N     -2.48528372    -0.16175558     0.02394155
H      0.72361274     1.89779340     0.00329997
H     -1.01624600     1.72723832     0.01771658
H     -0.73594222    -2.96177151    -0.00076790
H     -4.39776103    -1.11758415     0.03686005
      15
Molecule       5297 -1585.38635821   CC(=O)N1C=CC=C1
C     -0.01178232     1.51059337     0.00831466
C      0.06035837    -0.00122846     0.00162761
O      1.09954854    -0.61614699    -0.00871175
N     -1.17287457    -0.68027157     0.00880637
C     -2.45484281    -0.13687500     0.02107219
C     -3.35101246    -1.16493817     0.02425718
C     -2.60376774    -2.39018168     0.01357157
C     -1.27957716    -2.06618703     0.00428105
H      1.00683921     1.89583819     0.00168148
H     -0.54826967     1.88251433    -0.86975044
H     -0.53401407     1.87532270     0.89792520
H     -2.60637376     0.92857010     0.02641953
H     -4.42577799    -1.06462478     0.03320074
H     -3.00868545    -3.39067453     0.01293084
H     -0.38286075    -2.66095882    -0.00516699
      14
Molecule       5298 -1470.74163324   CC(=O)N1C=CN=C1
C     -0.01790311     1.51268110     0.00911398
C      0.07546871     0.00360502     0.00270079
O      1.11413757    -0.60690652    -0.00873962
N     -1.15676091    -0.69009049     0.01069059
C     -1.28564731    -2.07565403     0.00642223
C     -2.62344819    -2.31785055     0.01727284
N     -3.34297904    -1.12990159     0.02802586
C     -2.44686859    -0.18577441     0.02369186
H      0.99454357     1.91395012     0.00173965
H     -0.56085041     1.87511238    -0.86906278
H     -0.54535996     1.86853112     0.89933994
H     -0.41301030    -2.70411388    -0.00360545
H     -3.12644889    -3.27244081     0.01808313
H     -2.64815359     0.87387275     0.02943853
      14
Molecule       5299 -1475.92988153   NC(=O)N1C=CC=C1
N     -0.04002579     1.36831007    -0.00582430
C      0.05565527     0.00442592    -0.12955815
O      1.09442597    -0.58912975    -0.30569693
N     -1.18508050    -0.67015904    -0.07003155
C     -2.46836929    -0.13820118    -0.11020793
C     -3.35677854    -1.17139707    -0.00793500
C     -2.60056601    -2.38163997     0.10242129
C     -1.27739819    -2.04683916     0.05546635
H      0.85188521     1.82823491     0.08783947
H     -0.79650392     1.76305617     0.52872746
H     -2.63117339     0.91381114    -0.27306330
H     -4.43222070    -1.07974947    -0.02200692
H     -2.99433546    -3.38118507     0.20383317
H     -0.37446258    -2.63041552     0.10342867
      13
Molecule       5300 -1361.50227483   NC(=O)N1C=CN=C1
N     -0.04001897     1.36672285     0.00345150
C      0.07101215     0.00828950    -0.11907702
O      1.10802895    -0.58302420    -0.29800395
N     -1.17069023    -0.67872866    -0.05486416
C     -1.28364773    -2.05597814     0.06950542
C     -2.62092016    -2.31296749     0.08566117
N     -3.34983502    -1.14155911    -0.03812567
C     -2.46171775    -0.19032463    -0.11988645
H      0.84132181     1.85032602     0.07338194
H     -0.81136362     1.76808043     0.51050146
H     -0.40328691    -2.67068259     0.13250458
H     -3.11276909    -3.26892923     0.17677557
H     -2.67503646     0.85702386    -0.26943957
      19
Molecule       5301 -1879.54271697   CC(C)C1=CC=CN1
C      0.03627684     1.59369407     0.12921671
C     -0.05018112     0.06818406    -0.00513069
C      0.80965935    -0.62380254     1.07328055
C     -1.47545147    -0.41084224     0.03051111
C     -2.64849124     0.19994756     0.42249584
C     -3.70779332    -0.73998784     0.27048199
C     -3.15705536    -1.90172159    -0.21200205
N     -1.80652917    -1.69224157    -0.35163741
H      1.07548925     1.92706402     0.04961227
H     -0.54693049     2.09531642    -0.64793599
H     -0.34427814     1.92192541     1.10238292
H      0.37320690    -0.20237404    -0.98480393
H      0.77653049    -1.71394486     0.97898342
H      1.85683313    -0.31142643     0.99717895
H      0.44645996    -0.36792047     2.07405926
H     -2.73961450     1.21424783     0.77875434
H     -4.75243312    -0.57671436     0.48672452
H     -3.60234620    -2.84901909    -0.47046753
H     -1.15188520    -2.37090858    -0.69990412
      18
Molecule       5302 -1809.60992420   CC(C)C1=CC=CO1
C     -0.05343828     1.54992826     0.03026076
C     -0.01821409     0.00952740     0.03953663
C      0.72150651    -0.52078574     1.28276909
C     -1.39206989    -0.57106602    -0.07050618
C     -2.00865797    -1.35922011    -0.99320200
C     -3.34699792    -1.57634511    -0.52381550
C     -3.44380999    -0.90318310     0.64968688
O     -2.26593935    -0.28603272     0.94185595
H      0.96110084     1.95860838     0.07649608
H     -0.53552370     1.92820128    -0.87591518
H     -0.61187690     1.92763789     0.89215430
H      0.52302662    -0.32761866    -0.85274204
H      0.19560193    -0.22990328     2.19720471
H      0.78955207    -1.61245541     1.26573475
H      1.73656432    -0.11348221     1.32980901
H     -1.56419353    -1.74069770    -1.89946976
H     -4.12393338    -2.15436866    -0.99917202
H     -4.23458414    -0.76463709     1.36830911
      18
Molecule       5303 -1766.95810559   CC(C)C1=CN=CN1
C      0.03536331     1.59996487     0.15709864
C     -0.03928419     0.07701182    -0.01383910
C      0.79817163    -0.63720370     1.06677625
C     -1.46347692    -0.39812019    -0.01580968
C     -2.66230016     0.21238510     0.26036716
N     -3.71620160    -0.66619279     0.12791663
C     -3.16979049    -1.80336319    -0.22693950
N     -1.81242220    -1.70019048    -0.32790196
H      1.07467786     1.93841271     0.11249486
H     -0.52753848     2.11645310    -0.62527142
H     -0.37402531     1.90406456     1.12627137
H      0.40403903    -0.17016279    -0.99060033
H      0.41282840    -0.40686111     2.06532640
H      0.77674854    -1.72529092     0.94649368
H      1.84420215    -0.31705280     1.01960022
H     -2.82817800     1.23965603     0.54585682
H     -3.69299445    -2.72716736    -0.42540148
H     -1.17702855    -2.43428477    -0.59264544
      17
Molecule       5304 -1697.73628105   CC(C)C1=CN=CO1
C      0.00844618     1.55416857     0.02604711
C      0.04494400     0.01407697    -0.00502349
C      0.76613470    -0.50151848    -1.26525553
C      0.65223975    -0.54365542     1.23918110
C      0.22006602    -1.33573295     2.25132272
N      1.24786047    -1.53461491     3.16903169
C      2.23497253    -0.86513716     2.67649640
O      1.96499445    -0.23298016     1.50968279
H      1.02214887     1.96397499     0.07064866
H     -0.47568125     1.94308388    -0.87508046
H     -0.54271736     1.91930223     0.89735623
H     -0.98783009    -0.35476088    -0.02372067
H      1.81206028    -0.17973886    -1.27081189
H      0.74817168    -1.59413573    -1.31199639
H      0.28555016    -0.11041431    -2.16736768
H     -0.75425824    -1.77771588     2.38792783
H      3.23202056    -0.74785781     3.07122181
      18
Molecule       5305 -1768.58398263   CC(C)C1=NC=CN1
C     -0.05153109     1.57687219     0.20017130
C     -0.04151698     0.04741572     0.02065908
C      0.83547218    -0.63459016     1.08702828
C     -1.43054700    -0.52156311    -0.01187411
N     -1.98507169    -1.14058617    -1.03316924
C     -3.25335319    -1.48669597    -0.62278048
C     -3.47284944    -1.07382791     0.66215080
N     -2.29979948    -0.45708636     1.04407469
H      0.96624182     1.97714194     0.15174351
H     -0.64850714     2.06124029    -0.57748683
H     -0.47058741     1.86335597     1.17225674
H      0.37354360    -0.18171797    -0.96571103
H      0.45847917    -0.44341123     2.09900495
H      0.86518938    -1.71775455     0.93994961
H      1.86075398    -0.25338481     1.04333045
H     -3.93201150    -2.01257819    -1.27699501
H     -4.31811879    -1.15308928     1.32531114
H     -2.12062753    -0.03587304     1.93971569
      17
Molecule       5306 -1698.97121968   CC(C)C1=NC=CO1
C      0.15881891     1.61537188    -0.09363924
C      0.02020365     0.10013863     0.08757427
C      0.46528949    -0.67263283    -1.17057197
C      0.77996987    -0.36421079     1.29127360
N      1.61534151     0.28873823     2.03713606
C      2.02884751    -0.63021319     2.99543095
C      1.40915595    -1.80980329     2.77202762
O      0.60132422    -1.65773461     1.67933048
H      1.20344109     1.89176728    -0.26093208
H     -0.42975765     1.94407776    -0.95530096
H     -0.18604162     2.15478567     0.79168783
H     -1.03702928    -0.14039306     0.26565542
H      1.51371183    -0.45933539    -1.40357283
H      0.35879691    -1.75153771    -1.03147424
H     -0.14185138    -0.37487094    -2.03081710
H      2.73542266    -0.36907350     3.76701952
H      1.41183947    -2.77899743     3.23981488
      17
Molecule       5307 -1695.16537475   CC(O)C1=CC=CN1
C      0.12769213     1.40903915     0.88397486
C     -0.16230265     0.30741039    -0.13337795
O      0.83579444    -0.72341179    -0.10504541
C     -1.53130928    -0.28988751     0.02448950
C     -2.69134080     0.14371282     0.63288478
C     -3.69004315    -0.84634556     0.41383288
C     -3.11124588    -1.85765617    -0.31784097
N     -1.80842485    -1.50597741    -0.55331535
H      1.14421756     1.78392591     0.74140487
H     -0.57089499     2.24305714     0.76812959
H      0.03125985     1.02855017     1.90675437
H     -0.05430311     0.72803166    -1.14263855
H      0.79822885    -1.12649474     0.77075681
H     -2.81488010     1.07268138     1.16788927
H     -4.71267205    -0.81933594     0.75759787
H     -3.51028499    -2.79232704    -0.67811466
H     -1.10717825    -2.06163943    -1.01318148
      16
Molecule       5308 -1622.47405035   CC(O)C1=CC=CO1
C     -0.04832137     1.57399325     0.23347512
C     -0.02785843     0.05694705     0.00851818
O      0.73181689    -0.60196612     1.02290645
C     -1.40221306    -0.52182247    -0.10766404
C     -2.06851838    -1.20608329    -1.07488791
C     -3.37047160    -1.49859928    -0.54826120
C     -3.39473299    -0.97468249     0.70284323
O     -2.20787750    -0.37193300     0.98849983
H      0.97497223     1.94437323     0.33548170
H     -0.53190282     2.08806771    -0.60305043
H     -0.60230137     1.81837634     1.14561846
H      0.49629925    -0.16418573    -0.92691512
H      0.22654049    -0.53843732     1.84117254
H     -1.67976374    -1.47458127    -2.04479834
H     -4.17172707    -2.02985997    -1.03737012
H     -4.13582114    -0.94189694     1.48426349
      16
Molecule       5309 -1582.11264131   CC(O)C1=CN=CN1
C      0.12354653     1.43147112     0.84053342
C     -0.13958625     0.28794569    -0.13683972
O      0.84292787    -0.75046635    -0.03062608
C     -1.51847707    -0.28605237     0.00285572
C     -2.69381890     0.13909951     0.57250369
N     -3.69544166    -0.78767163     0.38840685
C     -3.13588863    -1.76855790    -0.28251014
N     -1.82488182    -1.51402195    -0.54759687
H      1.14476107     1.79807483     0.71205460
H     -0.56932008     2.26066495     0.66879867
H     -0.00362943     1.09501674     1.87528389
H      0.00088377     0.66159738    -1.16004206
H      0.79884250    -1.09252684     0.87042763
H     -2.87925330     1.06320482     1.09854310
H     -3.62205954    -2.68055369    -0.59581214
H     -1.15165763    -2.11561273    -0.99371103
      15
Molecule       5310 -1510.02686354   CC(O)C1=CN=CO1
C     -0.17497157     1.57436599    -0.06499133
C      0.04572344     0.06027741     0.03534967
O     -1.18532725    -0.63280972     0.23157485
C      0.79853743    -0.48463115    -1.13503990
C      1.96819412    -1.14211087    -1.31995233
N      2.14500718    -1.41550885    -2.67306094
C      1.08990218    -0.92405591    -3.23016306
O      0.21936479    -0.33623887    -2.37478415
H      0.77925855     2.10868662    -0.10193706
H     -0.73587423     1.82219120    -0.97216891
H     -0.74272738     1.91935216     0.80270499
H      0.63968006    -0.16138029     0.92806763
H     -1.71446696    -0.51272023    -0.56509018
H      2.69558967    -1.43982278    -0.58156922
H      0.81812174    -0.92384630    -4.27408337
      16
Molecule       5311 -1583.89665073   CC(O)C1=NC=CN1
C      0.11414855     1.38518469    -0.38435966
C      0.00936094     0.01238916     0.29257854
O      0.38063896     0.11847209     1.64794782
C     -1.37886912    -0.56818782     0.20809490
N     -2.07979878    -0.90352596     1.26826661
C     -3.27580267    -1.39619098     0.79385922
C     -3.29342919    -1.35754432    -0.57226485
N     -2.07161199    -0.82435725    -0.93597719
H      1.12683146     1.77544013    -0.25409670
H     -0.09194865     1.32283366    -1.45915019
H     -0.59128134     2.08603433     0.07044479
H      0.70598317    -0.67562207    -0.21835609
H     -0.36407319    -0.23685384     2.15840669
H     -4.04635411    -1.74744736     1.46234849
H     -4.03040326    -1.64581023    -1.30293765
H     -1.75445073    -0.65877936    -1.87625600
      15
Molecule       5312 -1512.43649991   CC(O)C1=NC=CO1
C     -0.30705153     1.52739834     0.11549180
C      0.08992551     0.05902863    -0.07427721
O      0.88445525    -0.08543082    -1.23131652
C      0.83484818    -0.48261680     1.11044333
N      2.01778642    -1.00975066     1.08802648
C      2.26808604    -1.36641346     2.40943503
C      1.19925499    -1.02630428     3.16270260
O      0.26615583    -0.45451620     2.33597359
H      0.58475226     2.14532696     0.25237299
H     -0.83545913     1.87299103    -0.77640834
H     -0.96225741     1.64614099     0.98310450
H     -0.83250380    -0.53535855    -0.18760050
H      1.69262296    -0.54577907    -0.96582799
H      3.19095768    -1.83589229     2.70931470
H      0.93865579    -1.10117596     4.20391543
      18
Molecule       5313 -1749.17636977   CN(C)C1=CC=CN1
C      0.05180238     1.26478175     0.51463056
N     -0.03711237     0.07391980    -0.33008369
C      1.21562125    -0.66281442    -0.37428031
C     -1.16738321    -0.72945550    -0.10280380
C     -1.32453817    -2.00146254     0.40777273
C     -2.71578773    -2.31443951     0.34965183
C     -3.36463941    -1.23023709    -0.18344482
N     -2.41538942    -0.26924967    -0.45596891
H      0.82112072     1.93577151     0.11881394
H     -0.90057029     1.79961814     0.51352791
H      0.30506975     1.02408905     1.56190595
H      1.52210612    -1.05779928     0.61074907
H      1.12275114    -1.50189954    -1.06739922
H      2.01064812     0.00053672    -0.72975875
H     -0.53733671    -2.62959087     0.79331521
H     -3.18150473    -3.23164606     0.67624007
H     -4.40775514    -1.05179718    -0.38741655
H     -2.57431899     0.58797610    -0.95576666
      17
Molecule       5314 -1680.79980048   CN(C)C1=CC=CO1
C      0.03066180     1.38450276    -0.05353305
N      0.00790005    -0.04454216    -0.29841857
C      1.18468034    -0.77027165     0.16436042
C     -1.22192241    -0.64678370    -0.11510198
C     -2.46912636    -0.16224454     0.17068954
C     -3.34748267    -1.29901094     0.13031313
C     -2.57986389    -2.37505706    -0.15730788
O     -1.26982533    -1.98947057    -0.31508104
H      0.99387402     1.78610912    -0.37898197
H     -0.75816369     1.87048589    -0.63416176
H     -0.11193962     1.64323979     1.00966192
H      1.30163727    -0.73543473     1.26053937
H      1.11722200    -1.81341558    -0.14354951
H      2.07578527    -0.32930128    -0.29138579
H     -2.73207468     0.85747813     0.39477639
H     -4.41228699    -1.30198159     0.30490687
H     -2.76723996    -3.42840703    -0.27402289
      16
Molecule       5315 -1568.68080112   CN(C)C1=CN=CO1
C      0.02697223     1.39876631     0.03558540
N      0.33532333    -0.01925408    -0.01334088
C      0.01037320    -0.77081024     1.19382718
C      0.08374404    -0.62037801    -1.22509244
C     -0.31668613    -0.17873682    -2.45262313
N     -0.29986342    -1.25150804    -3.34279478
C      0.07971800    -2.25596897    -2.63561663
O      0.33906110    -1.95820586    -1.32579703
H      0.42419887     1.81705880     0.96387678
H      0.50702687     1.90770626    -0.80466475
H     -1.05551431     1.60493956    -0.00459519
H     -1.07195087    -0.79135333     1.40175622
H      0.36492306    -1.79671303     1.09452580
H      0.51718158    -0.30841165     2.04529604
H     -0.61259885     0.80981074    -2.75847793
H      0.20837734    -3.28620263    -2.92471660
      16
Molecule       5316 -1573.67201144   CN(C)C1=NC=CO1
C     -0.05418290     1.40209761     0.03536197
N     -0.20779966    -0.04190411    -0.01881324
C      0.11030853    -0.78439817     1.18820893
C     -0.05716157    -0.63417360    -1.23797128
N      0.00692914    -0.05448281    -2.40433973
C      0.07872040    -1.12009629    -3.29754506
C      0.06846841    -2.28761984    -2.62540174
O     -0.01597211    -1.98860837    -1.27498287
H      0.99962237     1.70635940     0.12563414
H     -0.46021525     1.83897075    -0.87651487
H     -0.60257026     1.78627208     0.90062351
H     -0.42553086    -0.33616152     2.02984140
H     -0.20930814    -1.82094662     1.08424317
H      1.18694707    -0.77157619     1.42004104
H      0.13810744    -0.95761634    -4.36234912
H      0.11779968    -3.33122012    -2.87879370
      19
Molecule       5317 -1878.27012777   CC(C)C1=CNC=C1
C      0.14014052     1.34741708    -0.37747448
C      0.02914414    -0.10667550     0.12168249
C      0.67317436    -0.25313400     1.50649127
C     -1.40128800    -0.58639991     0.09102767
C     -2.22119933    -0.86321489     1.16448412
N     -3.44799144    -1.24992052     0.68191782
C     -3.43262223    -1.23053077    -0.68837815
C     -2.18147346    -0.82340694    -1.08340649
H      1.18673416     1.66944560    -0.42003772
H     -0.29061159     1.45839271    -1.37685492
H     -0.39870647     2.02614698     0.29291245
H      0.60262483    -0.73255504    -0.57729894
H      0.62631541    -1.28716618     1.86164421
H      1.72451618     0.05039981     1.47869622
H      0.16870337     0.38110147     2.24487299
H     -2.03525877    -0.82269439     2.22519806
H     -4.23167317    -1.51985623     1.24894334
H     -4.30385832    -1.50893784    -1.25941638
H     -1.84881404    -0.70962513    -2.10467990
      18
Molecule       5318 -1767.86548428   CC(C)C1=CNC=N1
C      0.02814043     1.49804436    -0.18802706
C     -0.01455726    -0.01700855     0.08242530
C      0.75344471    -0.38016086     1.35856910
C     -1.43431886    -0.51188678     0.11070728
C     -2.13009885    -1.11580078     1.12831967
N     -3.39274409    -1.35557792     0.62599907
C     -3.40763994    -0.89479388    -0.65494309
N     -2.25053510    -0.38215520    -0.99788290
H      1.06050225     1.84293133    -0.31042965
H     -0.53145936     1.73987671    -1.09457312
H     -0.41928005     2.05264680     0.64475543
H      0.47969372    -0.51134882    -0.76558737
H      0.30843436     0.10203751     2.23692228
H      0.75836316    -1.46117935     1.53178677
H      1.79290327    -0.04497869     1.29099714
H     -1.86008231    -1.39392595     2.13267881
H     -4.15428632    -1.79379208     1.11551603
H     -4.28417476    -0.96304161    -1.28235092
      18
Molecule       5319 -1806.53387278   CC(C)C1=COC=C1
C      0.09152667     1.35493802    -0.37619853
C      0.03773743    -0.10117178     0.12514262
C      0.68020705    -0.22442092     1.51286090
C     -1.37183610    -0.63295833     0.09474925
C     -2.15186082    -1.02265155     1.14050752
O     -3.37758989    -1.43666436     0.71360305
C     -3.38201918    -1.30998283    -0.63811326
C     -2.19253469    -0.82617747    -1.07432576
H      1.12545389     1.71394938    -0.41507425
H     -0.33763974     1.45001628    -1.37796514
H     -0.47374762     2.01358294     0.29194599
H      0.63278729    -0.70756343    -0.57288954
H      0.14488807     0.38546666     2.24959630
H      0.67736834    -1.26062432     1.86454368
H      1.71755191     0.12310092     1.48910186
H     -1.99305705    -1.07141380     2.20443309
H     -4.29287453    -1.60419372    -1.13316156
H     -1.91781573    -0.63150967    -2.09990334
      17
Molecule       5320 -1696.79689937   CC(C)C1=COC=N1
C      0.43830460     1.59086646    -0.26452652
C      0.04199722     0.14668894     0.06499906
C      0.22015846    -0.78168255    -1.15047503
C      0.79000310    -0.38596368     1.25173132
C      1.79748880     0.15745463     1.97930382
O      2.14959852    -0.72756062     2.96506638
C      1.32002826    -1.77549534     2.77475744
N      0.49767519    -1.64336654     1.78897406
H      1.49551606     1.65410346    -0.54691919
H     -0.15065984     1.96685424    -1.10615139
H      0.27359293     2.25820027     0.58735977
H     -1.02403569     0.13412925     0.33143188
H      1.26320033    -0.78462003    -1.48601707
H     -0.05751130    -1.80734456    -0.89647557
H     -0.40463697    -0.44714754    -1.98485126
H      2.34543984     1.08244979     1.95303137
H      1.42318234    -2.60601682     3.45571612
      17
Molecule       5321 -1692.78711387   CC(O)C1=CNC=C1
C      0.19413251     1.35458734    -0.40719652
C     -0.01131770     0.00749189     0.29260414
O      0.38340454     0.07668047     1.66396907
C     -1.41902998    -0.51662791     0.16222544
C     -2.09025808    -1.22314071     1.13834854
N     -3.33320417    -1.54254957     0.65434351
C     -3.47448205    -1.05603832    -0.61934264
C     -2.30561784    -0.41398815    -0.95305940
H      1.22075442     1.69790221    -0.25384741
H      0.01161997     1.27672861    -1.48356775
H     -0.49234601     2.10816495    -0.00462545
H      0.69286216    -0.71459426    -0.14241722
H     -0.25800037     0.64427939     2.10733389
H     -1.77070243    -1.52827413     2.12072908
H     -4.03642410    -2.05012595     1.16126960
H     -4.38819784    -1.20012120    -1.17331098
H     -2.10687538     0.07560639    -1.89394252
      16
Molecule       5322 -1582.77215376   CC(O)C1=CNC=N1
C      0.04029897     1.51054872    -0.15698198
C      0.02378415    -0.00189345     0.10911401
O      0.57683513    -0.29307633     1.38565351
C     -1.36641634    -0.56852714     0.01133625
C     -2.00130990    -1.22939843    -1.00564278
N     -3.27041671    -1.49755327    -0.53356131
C     -3.34425756    -1.00323508     0.73167145
N     -2.21705907    -0.43446248     1.09015880
H      1.05347339     1.89844510    -0.01924454
H     -0.29056097     1.73629920    -1.17647076
H     -0.62896232     2.02156511     0.54231370
H      0.66662586    -0.49964019    -0.62735293
H     -0.15745658    -0.22251150     2.00993018
H     -1.68337583    -1.53051325    -1.98971183
H     -3.99836955    -1.98484324    -1.02844745
H     -4.23476263    -1.08983882     1.33609599
      16
Molecule       5323 -1620.31353525   CC(O)C1=COC=C1
C      0.18626707     1.35574183    -0.42858706
C      0.01906208    -0.03808892     0.18512341
O      0.47932311    -0.06910638     1.53365366
C     -1.39292054    -0.55472321     0.08627797
C     -2.07156108    -1.21136153     1.06697424
O     -3.32373235    -1.54546515     0.65225738
C     -3.44613840    -1.09733768    -0.62325951
C     -2.30442041    -0.48346897    -1.02576534
H      1.22076189     1.68874324    -0.31097747
H     -0.05939164     1.35435599    -1.49504635
H     -0.47409035     2.07765686     0.06555730
H      0.69228410    -0.72858132    -0.33974833
H     -0.07742446     0.53676878     2.03672956
H     -1.80446242    -1.51558880     2.06417506
H     -4.39472449    -1.28676612    -1.09817120
H     -2.12738208    -0.03533410    -1.99102629
      15
Molecule       5324 -1510.63492022   CC(O)C1=COC=N1
C      0.08115443     1.53103380     0.15413468
C     -0.02550485     0.00467658     0.04153183
O     -1.38349694    -0.41374478    -0.00867609
C      0.71599359    -0.51510358    -1.15665446
C      1.87503007    -1.20198868    -1.27948718
O      2.09831491    -1.43355995    -2.61209790
C      1.03880551    -0.87011566    -3.22821061
N      0.18852331    -0.31063836    -2.43333128
H      1.12016512     1.84403206     0.30005722
H     -0.29355918     2.00464892    -0.75880404
H     -0.51672426     1.87843009     1.00082418
H      0.39381406    -0.45398759     0.94405802
H     -1.68921190    -0.23804041    -0.90741398
H      2.61209800    -1.58402167    -0.59501261
H      1.00609858    -0.94281856    -4.30400786
      18
Molecule       5325 -1747.70799761   CN(C)C1=CNC=C1
C     -0.22553156     1.39678582     0.04454800
N      0.30375335     0.04370592     0.00592859
C      0.02949996    -0.72805090     1.20002690
C      0.13605626    -0.65060310    -1.20300899
C     -0.13493011    -1.99970895    -1.35366078
N     -0.14940425    -2.27480015    -2.70624689
C      0.08740067    -1.13243975    -3.41441981
C      0.26913737    -0.10465674    -2.51910542
H      0.16679762     1.98213679    -0.78976016
H     -1.32865001     1.43561353    -0.00035751
H      0.09668419     1.88239830     0.97086781
H     -1.02576088    -1.04915910     1.28195438
H      0.65724577    -1.62480595     1.21319919
H      0.27346208    -0.13101371     2.08326326
H     -0.31304683    -2.77497605    -0.62921986
H     -0.31927030    -3.18023060    -3.10424886
H      0.11165016    -1.13676681    -4.49228253
H      0.48549055     0.91911653    -2.77845228
      17
Molecule       5326 -1639.68789011   CN(C)C1=CNC=N1
C      0.01794486     1.38101714     0.03193767
N      0.28286958    -0.04028924     0.02799169
C     -0.18585043    -0.76684192     1.19753434
C      0.14834016    -0.67451320    -1.20147132
C     -0.02587573    -0.10935745    -2.44872102
N     -0.02315398    -1.18425976    -3.32695426
C      0.12753022    -2.30985909    -2.58974493
N      0.23357754    -2.04471526    -1.30616158
H      0.64520318     1.88050956    -0.71403764
H     -1.03677144     1.62968848    -0.18608802
H      0.26922893     1.79316400     1.01304571
H     -1.28404723    -0.73890438     1.30687702
H      0.12322510    -1.80850607     1.11798917
H      0.25886821    -0.32771611     2.09615252
H     -0.14695800     0.90247291    -2.79052819
H     -0.12518701    -1.13080033    -4.32557207
H      0.15385556    -3.29468487    -3.03160789
      17
Molecule       5327 -1676.36017099   CN(C)C1=COC=C1
C      0.02542526     1.40980411     0.19379213
N     -0.00176566     0.04162924    -0.29832999
C      1.21512663    -0.70643419    -0.05055879
C     -1.18436937    -0.67245241    -0.10041536
C     -1.32299364    -2.00533542     0.18103638
O     -2.64863461    -2.34821700     0.22573348
C     -3.35317588    -1.21993249    -0.00912633
C     -2.52854382    -0.16227398    -0.21510927
H      0.92421908     1.90731725    -0.18244219
H     -0.83980109     1.96375418    -0.17628537
H      0.02978350     1.47584915     1.29558414
H      1.33338804    -1.00554334     1.00638972
H      1.22029374    -1.61345709    -0.66314497
H      2.07898640    -0.09935203    -0.33404539
H     -0.62757200    -2.80659736     0.35447410
H     -4.42606406    -1.32274659    -0.00018727
H     -2.83288063     0.84845241    -0.43298694
      16
Molecule       5328 -1568.80818554   CN(C)C1=COC=N1
C      0.02772732     1.38915873     0.03198021
N      0.26093445    -0.03960075     0.02403682
C     -0.18416475    -0.76153978     1.20684471
C      0.11045742    -0.66322080    -1.19907250
C     -0.07848759    -0.12746164    -2.44129276
O     -0.08351678    -1.17158970    -3.34533702
C      0.07904137    -2.26616765    -2.58948876
N      0.19907599    -2.04700944    -1.32031694
H      0.64386294     1.87013109    -0.73482711
H     -1.02687065     1.65675987    -0.15562457
H      0.31721674     1.79700921     1.00391742
H     -1.27644430    -0.70965570     1.35066292
H      0.10230692    -1.80883038     1.11690819
H      0.29894745    -0.33351643     2.09041763
H     -0.20689283     0.85843749    -2.84607878
H      0.09495485    -3.21698358    -3.09921565
      19
Molecule       5329 -1876.79108795   CC(C)N1C=CC=C1
C     -0.00046398     1.54788934    -0.01499374
C     -0.02068968     0.01551308     0.04992539
C      0.77282653    -0.52296954     1.24703680
N     -1.39007197    -0.50026218     0.04283582
C     -2.34768709    -0.27770728     1.00388156
C     -3.49969464    -0.93200136     0.62930036
C     -3.23438634    -1.57822320    -0.60803782
C     -1.92983175    -1.29298804    -0.94059457
H      1.02912507     1.91030066    -0.09389149
H     -0.56302711     1.90685571    -0.88087716
H     -0.44305827     1.98673999     0.88467187
H      0.43594721    -0.37269694    -0.86660423
H      1.81486509    -0.19359940     1.18992954
H      0.35700060    -0.15915219     2.19177925
H      0.75379138    -1.61584058     1.26530190
H     -2.13310537     0.32458156     1.87194329
H     -4.42625411    -0.94384994     1.18294920
H     -3.91721518    -2.18113406    -1.18681411
H     -1.33463588    -1.58441944    -1.79204947
      18
Molecule       5330 -1764.00630105   CC(C)N1C=CN=C1
C     -0.00331419     1.54883769    -0.01207500
C     -0.00953600     0.01671081     0.04605051
C      0.77236279    -0.52471068     1.24865524
N     -1.37953089    -0.50691538     0.02782541
C     -1.93582685    -1.30456848    -0.94961846
C     -3.22393743    -1.54496370    -0.54985791
N     -3.48114398    -0.91883080     0.64593841
C     -2.35843710    -0.30935759     0.95978795
H      1.02368191     1.91918167    -0.08437034
H     -0.56400569     1.90753272    -0.87920817
H     -0.45344880     1.97978088     0.88763815
H      0.45567275    -0.36540428    -0.86825351
H      0.34639254    -0.16526486     2.19047773
H      0.75722910    -1.61765039     1.26274697
H      1.81355970    -0.19180157     1.20215045
H     -1.36781248    -1.61334457    -1.81203119
H     -3.97753070    -2.13113060    -1.05364802
H     -2.19640405     0.28602905     1.84568948
      17
Molecule       5331 -1727.24679636   CC1=CN2CCC2=C1
C     -0.25590939     1.53398220     0.08236330
C      0.03296965     0.06258123     0.00839725
C      0.05396945    -0.69560123    -1.15620167
N      0.35492537    -1.97092568    -0.76357275
C      0.61721901    -3.39470055    -1.01347050
C      0.82126714    -3.53388957     0.54621056
C      0.52242584    -2.04339126     0.58320479
C      0.33216189    -0.79360320     1.12482264
H      0.58303252     2.09358915     0.51322335
H     -0.45003358     1.94726418    -0.91192419
H     -1.13363807     1.74707589     0.70432037
H     -0.11972352    -0.41160710    -2.18155917
H     -0.23610074    -3.94012493    -1.42779725
H      1.50553351    -3.58483035    -1.62343983
H      0.09668728    -4.18731513     1.03996731
H      1.82926470    -3.83498520     0.84461578
H      0.38897766    -0.49290703     2.15969482
      16
Molecule       5332 -1615.77162171   CC1=CN2CCC2=N1
C     -0.26026087     1.50345208     0.12494508
C      0.05893457     0.05174268    -0.03830895
C     -0.02403496    -0.70153806    -1.19895504
N      0.40442910    -1.94954573    -0.80368411
C      0.65428795    -3.39952941    -0.92135481
C      1.02396511    -3.36627534     0.61675911
C      0.68751870    -1.88793458     0.51103825
N      0.50249435    -0.70656696     1.04416912
H      0.62235323     2.06995233     0.44187597
H     -0.62278300     1.93425150    -0.81256243
H     -1.02901848     1.65287278     0.89074861
H     -0.31634122    -0.44591457    -2.20298839
H     -0.23641293    -3.98143861    -1.17243438
H      1.47072629    -3.65458556    -1.60196646
H      0.36690446    -3.96393102     1.25302138
H      2.06453413    -3.61204589     0.84191894
      16
Molecule       5333 -1604.68164687   NC1=CN2CCC2=C1
N      0.07603128     1.42149784     0.30755893
C      0.00313320     0.04521530     0.01706393
C     -1.14660799    -0.73506023     0.02460579
N     -0.70888516    -2.03923539    -0.08501354
C     -0.93848260    -3.36296863    -0.69742326
C      0.62662293    -3.50806010    -0.77178184
C      0.64140613    -2.07483501    -0.26791750
C      1.14644900    -0.79752944    -0.21072431
H      0.82689653     1.87724936    -0.19584124
H     -0.79003606     1.90536960     0.10641470
H     -2.17039912    -0.46755869     0.23122684
H     -1.48046522    -4.06476663    -0.05679882
H     -1.41958643    -3.31262007    -1.67923052
H      1.05486891    -4.26472404    -0.10846685
H      1.01304133    -3.66281349    -1.78244895
H      2.17168484    -0.47060112    -0.29279873
      15
Molecule       5334 -1495.66317180   NC1=CN2CCC2=N1
N      0.12149337     1.38335448     0.27160730
C     -0.03799331     0.02322018     0.00580683
C     -1.19945636    -0.73546860     0.06321490
N     -0.73200835    -2.03560943    -0.07995523
C     -0.86548176    -3.37416470    -0.70422775
C      0.70519944    -3.37702126    -0.84238630
C      0.59486241    -1.96035602    -0.31086816
N      1.08468508    -0.74374677    -0.27468073
H      0.98079262     1.73083796    -0.13398115
H     -0.66516298     1.94975879    -0.01500062
H     -2.21050287    -0.47895256     0.32778490
H     -1.31339798    -4.12545009    -0.04911900
H     -1.38937833    -3.35333345    -1.66379265
H      1.23132459    -4.09865535    -0.21291554
H      1.06313224    -3.46584871    -1.87066031
      15
Molecule       5335 -1539.01654599   OC1=CN2CCC2=C1
O     -0.13205902     1.40180991    -0.03533790
C      0.06636303     0.05005125    -0.03821346
C      0.00703429    -0.72003093    -1.19016933
N      0.13392208    -2.01842600    -0.74968710
C      0.65937784    -3.37282589    -0.99918880
C      0.79865561    -3.51265514     0.56425237
C      0.35094181    -2.06193504     0.59273941
C      0.31588225    -0.78315773     1.10308935
H     -0.04838418     1.71738038     0.86861973
H     -0.21418358    -0.44082371    -2.20584026
H     -0.04631858    -4.04152209    -1.50053032
H      1.61622242    -3.38073239    -1.53001094
H      0.12746446    -4.24200265     1.02631916
H      1.81960274    -3.70505008     0.90423909
H      0.43585246    -0.45648565     2.12495806
      14
Molecule       5336 -1431.87934431   OC1=CN2CCC2=N1
O     -0.09889444     1.36916980     0.03268774
C      0.08647708     0.03579396    -0.07483908
C     -0.03859978    -0.71127755    -1.23346143
N      0.13879163    -2.00629912    -0.76878429
C      0.66921254    -3.37893578    -0.92807522
C      0.90720619    -3.37492013     0.63329631
C      0.42754720    -1.93889979     0.54374552
N      0.40958880    -0.71846298     1.03498107
H      0.06136261     1.58640126     0.95905774
H     -0.32715180    -0.44415538    -2.23357854
H     -0.05988716    -4.09329108    -1.31828240
H      1.58954741    -3.42292938    -1.51636802
H      0.28346062    -4.06687281     1.20429157
H      1.95191406    -3.50567165     0.92503291
      14
Molecule       5337 -1604.66721415   C#CC1=CC=CC=C1
C      0.01844980    -1.21017428    -0.00408999
C      0.00199009    -0.00592751     0.00302726
C     -0.01729099     1.41897386     0.01093272
C     -1.23649106     2.11557890     0.03084689
C     -1.25121817     3.50496936     0.03853988
C     -0.05520305     4.22053971     0.02655490
C      1.15973527     3.53777323     0.00676942
C      1.18261002     2.14849375    -0.00104040
H      0.03322099    -2.27172023    -0.01055662
H     -2.16403394     1.55470725     0.04011887
H     -2.19991061     4.03106946     0.05394993
H     -0.06988112     5.30519233     0.03260928
H      2.09384199     4.08949106    -0.00262540
H      2.12498858     1.61306423    -0.01642248
      13
Molecule       5338 -1483.68213351   C#CC1=CC=NC=C1
C      0.01847410    -1.21191015    -0.00388241
C      0.00213479    -0.00822925     0.00265286
C     -0.01717404     1.41553385     0.01044870
C     -1.22473663     2.12680468     0.03055570
C     -1.18418819     3.51570842     0.03735464
N     -0.05535893     4.23106203     0.02585553
C      1.09245278     3.54675262     0.00669520
C      1.17065257     2.15946804    -0.00169762
H      0.03292386    -2.27391732    -0.00961751
H     -2.17114982     1.59963653     0.04057642
H     -2.11101489     4.08425582     0.05290305
H      2.00351804     4.14036132    -0.00249460
H      2.13101229     1.65830068    -0.01734927
      13
Molecule       5339 -1483.97016035   C#CC1=CN=CC=C1
C      0.00451645    -1.20819445    -0.00365391
C      0.00706195    -0.00403988     0.00266122
C      0.00217097     1.41843360     0.01045803
C     -1.20795823     2.13440152     0.03026655
N     -1.28703893     3.46210277     0.03850220
C     -0.14048455     4.14917001     0.02714171
C      1.11536463     3.54716923     0.00735476
C      1.19026262     2.16197384    -0.00113898
H      0.00224265    -2.27006595    -0.00912776
H     -2.14765138     1.58838498     0.03966203
H     -0.23129933     5.23256839     0.03420913
H      2.01384301     4.15392726    -0.00117878
H      2.14585710     1.65010580    -0.01648594
      12
Molecule       5340 -1360.11798895   C#CC1=CN=CC=N1
C      0.00387883    -1.19288420    -0.00355691
C      0.02667133     0.01009019     0.00250297
C      0.00529382     1.43698510     0.01028716
C     -1.21918135     2.12678034     0.03043953
N     -1.28713138     3.45457656     0.03834360
C     -0.12159129     4.10535822     0.02604355
C      1.09678368     3.42847264     0.00604665
N      1.17417951     2.10018686    -0.00198908
H     -0.00070571    -2.25514582    -0.00914453
H     -2.15538839     1.57600667     0.04017643
H     -0.15903093     5.19125623     0.03226199
H      2.03684018     3.97435479    -0.00376260
      12
Molecule       5341 -1364.92408397   C#CC1=CN=CN=C1
C      0.01847671    -1.20798189    -0.00385913
C      0.00227525    -0.00421638     0.00250909
C     -0.01706447     1.41523817     0.01043176
C     -1.21291329     2.14837214     0.03014187
N     -1.23939942     3.47811536     0.03765005
C     -0.05350553     4.09042269     0.02532696
N      1.14862374     3.51081818     0.00636167
C      1.15836878     2.18084554    -0.00092731
H      0.03234499    -2.27007444    -0.00928059
H     -2.16928761     1.63175232     0.03993905
H     -0.06830959     5.17723410     0.03140036
H      2.12845773     1.69060811    -0.01637116
      13
Molecule       5342 -1482.82997565   C#CC1=NC=CC=C1
C      0.02471366    -1.19306126    -0.00359315
C     -0.01652298     0.00952397     0.00318390
C     -0.02312195     1.44037327     0.01085750
N     -1.22028501     2.05400897     0.03007014
C     -1.22780898     3.38568470     0.03725346
C     -0.07740513     4.17271630     0.02613136
C      1.15714087     3.53233265     0.00629931
C      1.18965375     2.14457318    -0.00151437
H      0.04293847    -2.25484896    -0.00927296
H     -2.20988557     3.85290288     0.05281474
H     -0.15340873     5.25407059     0.03289730
H      2.07997082     4.10273328    -0.00293984
H      2.12579530     1.59958091    -0.01685841
      12
Molecule       5343 -1362.63304690   C#CC1=NC=CC=N1
C      0.01802654    -1.17949498    -0.00390218
C      0.00173483     0.02256627     0.00268560
C     -0.01771566     1.45574612     0.01053355
N     -1.22378721     2.04528181     0.02987238
C     -1.22475196     3.37709668     0.03697956
C     -0.05397438     4.12742704     0.02526089
C      1.13673200     3.40931919     0.00546570
N      1.17191023     2.07797087    -0.00209836
H      0.03242994    -2.24160221    -0.00972404
H     -2.20056161     3.85758381     0.05263226
H     -0.06867211     5.21041356     0.03122118
H      2.09914105     3.91625294    -0.00474751
      12
Molecule       5344 -1360.11798895   C#CC1=NC=CN=C1
C      0.03290686    -1.19241853    -0.00372357
C     -0.02286139     0.00947687     0.00333072
C     -0.04038050     1.43641000     0.01102042
N     -1.22663934     2.06759656     0.03015544
C     -1.18516555     3.39758313     0.03651986
C      0.01440545     4.10725539     0.02417466
N      1.19717131     3.48832780     0.00514021
C      1.16512282     2.15924907    -0.00134545
H      0.06663006    -2.25416949    -0.00976038
H     -2.13966240     3.91763994     0.05199224
H      0.02256117     5.19376810     0.02971705
H      2.11582658     1.63403114    -0.01679875
      12
Molecule       5345 -1363.79895949   C#CC1=NC=NC=C1
C      0.01726356    -1.19208119    -0.00354404
C     -0.01655359     0.01033527     0.00347099
C     -0.01794013     1.43912444     0.01100747
N     -1.20653400     2.06887317     0.03026312
C     -1.16487643     3.39877696     0.03677153
N     -0.08231406     4.18098043     0.02644213
C      1.08905295     3.53947618     0.00737523
C      1.18407022     2.15533596    -0.00124316
H      0.03086886    -2.25441292    -0.00966562
H     -2.12640270     3.90661568     0.05232144
H      1.98333340     4.15834066    -0.00128780
H      2.13934355     1.64602383    -0.01670691
      11
Molecule       5346 -1245.37600001   C#CC1=NC=NC=N1
C      0.01780198    -1.17631698    -0.00421800
C      0.00131925     0.02552673     0.00293193
C     -0.01791561     1.45577463     0.01147941
N     -1.21653743     2.05966946     0.03052248
C     -1.16138913     3.38870263     0.03667845
N     -0.05396125     4.13322217     0.02563380
C      1.07310254     3.41894503     0.00659818
N      1.16400595     2.09188797    -0.00148745
H      0.03317362    -2.23887228    -0.01051935
H     -2.11190310     3.91746532     0.05225021
H      2.00903694     3.97323855    -0.00313551
      13
Molecule       5347 -1521.23669270   N#CC1=CC=CC=C1
N      0.01779698    -1.16185210    -0.00291893
C      0.00212423    -0.00420196     0.00319470
C     -0.01729077     1.42632783     0.01069508
C     -1.24056269     2.11039979     0.03066639
C     -1.25340043     3.49966340     0.03787485
C     -0.05508967     4.21158462     0.02530811
C      1.16209687     3.53261427     0.00544137
C      1.18696451     2.14351477    -0.00193045
H     -2.16645369     1.54747873     0.04031239
H     -2.20061824     4.02736053     0.05333192
H     -0.06980854     5.29616753     0.03100165
H      2.09464395     4.08595409    -0.00434141
H      2.12778872     1.60605835    -0.01735074
      12
Molecule       5348 -1398.58745694   N#CC1=CC=NC=C1
N      0.01746726    -1.16493230    -0.00363859
C      0.00226587    -0.00797118     0.00328747
C     -0.01720062     1.42344608     0.01087804
C     -1.22896374     2.12096825     0.03071750
C     -1.18663822     3.51090766     0.03732305
N     -0.05522342     4.22067355     0.02580766
C      1.09506271     3.54208314     0.00688799
C      1.17515354     2.15381679    -0.00134989
H     -2.17343808     1.59102570     0.04065317
H     -2.11157750     4.08147326     0.05266771
H      2.00415070     4.13770803    -0.00222742
H      2.13368090     1.64987618    -0.01679813
      12
Molecule       5349 -1399.42455457   N#CC1=CN=CC=C1
N     -0.00118434    -1.16061147    -0.00291424
C     -0.00034875    -0.00301400     0.00302630
C     -0.00374261     1.42557481     0.01044126
C     -1.21576197     2.13263552     0.03011431
N     -1.28806894     3.46027863     0.03791732
C     -0.13849485     4.14207919     0.02623539
C      1.11800319     3.53954457     0.00650590
C      1.19086459     2.15474350    -0.00159679
H     -2.15610120     1.58846341     0.03974296
H     -0.22678075     5.22550896     0.03297902
H      2.01679896     4.14494961    -0.00226473
H      2.14359327     1.63825390    -0.01686008
      11
Molecule       5350 -1274.21759022   N#CC1=CN=CC=N1
N     -0.01530911    -1.14816438    -0.00305858
C      0.01250566     0.00799272     0.00288693
C     -0.00694877     1.44559348     0.01053549
C     -1.22997181     2.12753070     0.03071222
N     -1.28679979     3.45756748     0.03836015
C     -0.11821640     4.09928599     0.02576308
C      1.10078572     3.41795005     0.00564618
N      1.16750693     2.09019362    -0.00212988
H     -2.16873077     1.58158659     0.04068476
H     -0.14950284     5.18533659     0.03179706
H      2.04336392     3.95810752    -0.00439984
      11
Molecule       5351 -1279.17052246   N#CC1=CN=CN=C1
N      0.01813580    -1.16139554    -0.00313705
C      0.00202242    -0.00408613     0.00317278
C     -0.01728368     1.42184346     0.01076835
C     -1.21722748     2.14402221     0.03041379
N     -1.24057134     3.47293525     0.03757651
C     -0.05334246     4.08381265     0.02496969
N      1.14999510     3.50548888     0.00602818
C      1.16265415     2.17642943    -0.00099391
H     -2.17282565     1.62662182     0.04042180
H     -0.06806322     5.17044356     0.03078595
H      2.13191579     1.68524094    -0.01638828
      12
Molecule       5352 -1398.29378251   N#CC1=NC=CC=C1
N      0.03594767    -1.14721873    -0.00402263
C     -0.00900852     0.00844241     0.00326397
C     -0.01678850     1.44936962     0.01074204
N     -1.21685214     2.04625988     0.02990035
C     -1.23083475     3.37753286     0.03698902
C     -0.07881561     4.16457464     0.02563571
C      1.15848445     3.53141746     0.00579638
C      1.19728671     2.14210139    -0.00191531
H     -2.21358317     3.84154834     0.05255232
H     -0.15763504     5.24567230     0.03228283
H      2.07838214     4.10562826    -0.00354056
H      2.13344448     1.59743695    -0.01724955
      11
Molecule       5353 -1276.86505267   N#CC1=NC=CC=N1
N      0.01756631    -1.13520737    -0.00358038
C      0.00172468     0.02015394     0.00288193
C     -0.01789387     1.46720560     0.01101983
N     -1.22393900     2.04085108     0.03005048
C     -1.22745384     3.37438749     0.03699986
C     -0.05388790     4.12095768     0.02515529
C      1.13949136     3.40666002     0.00543025
N      1.17214443     2.07352106    -0.00190773
H     -2.20285135     3.85381098     0.05255076
H     -0.06857605     5.20392859     0.03097070
H      2.10152510     3.91250003    -0.00485978
      11
Molecule       5354 -1274.21633520   N#CC1=NC=CN=C1
N      0.05139327    -1.14712905    -0.00470334
C     -0.00854863     0.00780347     0.00347450
C     -0.02843349     1.44536065     0.01100470
N     -1.21966850     2.05780459     0.02995427
C     -1.18890366     3.38701613     0.03641791
C      0.01109389     4.10112408     0.02414775
N      1.19668974     3.49130455     0.00526976
C      1.17585969     2.16035528    -0.00130715
H     -2.14584299     3.90109183     0.05177039
H      0.01325308     5.18759885     0.02968487
H      2.12900719     1.64010659    -0.01660442
      11
Molecule       5355 -1277.43859633   N#CC1=NC=NC=C1
N      0.02999484    -1.14745169    -0.00457101
C     -0.01106659     0.00784655     0.00358518
C     -0.01369952     1.44897942     0.01090055
N     -1.20485048     2.06111894     0.02992001
C     -1.16931657     3.39203170     0.03636030
N     -0.08461140     4.17167170     0.02589679
C      1.08930917     3.53894938     0.00700906
C      1.19015253     2.15208510    -0.00148472
H     -2.13106381     3.89770990     0.05174395
H      1.98045094     4.16149018    -0.00165488
H      2.14494095     1.64222697    -0.01679719
      10
Molecule       5356 -1157.59056284   N#CC1=NC=NC=N1
N      0.01747012    -1.13309761    -0.00340563
C      0.00173368     0.02193138     0.00289115
C     -0.01788958     1.46843338     0.01078952
N     -1.21659312     2.05514530     0.03006949
C     -1.16409450     3.38733345     0.03627300
N     -0.05395269     4.12611784     0.02498281
C      1.07582340     3.41789016     0.00596461
N      1.16444860     2.08762610    -0.00212288
H     -2.11408382     3.91540160     0.05184417
H      2.01113202     3.97167560    -0.00391291
      14
Molecule       5357 -1581.00194955   O=CC1=CC=CC=C1
O     -0.08641591    -0.02265094    -0.00180392
C     -0.00521122     1.18369960     0.00723863
C      1.26245389     1.94621678    -0.00070126
C      2.49110860     1.27443798    -0.02007452
C      3.67503331     1.99780256    -0.02739294
C      3.63959385     3.39444546    -0.01542434
C      2.41992831     4.06818640     0.00386558
C      1.23254597     3.34322071     0.01120425
H     -0.92003586     1.81894275     0.02275717
H      2.48643641     0.19015180    -0.02899861
H      4.62847516     1.48049416    -0.04240005
H      4.56706671     3.95781040    -0.02118153
H      2.39697314     5.15256995     0.01310948
H      0.27476300     3.85619295     0.02621201
      13
Molecule       5358 -1458.45939040   O=CC1=CC=NC=C1
O     -0.07865686    -0.02720323    -0.00250254
C     -0.01120248     1.17762887     0.00691726
C      1.26151145     1.94506851    -0.00063770
C      2.49447873     1.28975793    -0.01986882
C      3.65039914     2.05980381    -0.02609065
N      3.65054588     3.39867780    -0.01466238
C      2.46699817     4.01521109     0.00368899
C      1.24934042     3.33876731     0.01138673
H     -0.92777233     1.80811572     0.02234322
H      2.52869065     0.20663768    -0.02947677
H      4.62750766     1.58367074    -0.04098393
H      2.49217455     5.10204864     0.01271574
H      0.31160296     3.88613840     0.02642106
      13
Molecule       5359 -1459.02665896   O=CC1=CN=CC=C1
O     -0.07348184    -0.02382895    -0.00159176
C     -0.00611137     1.18229875     0.00731217
C      1.25498624     1.95644933    -0.00039568
C      2.49761822     1.30840957    -0.01944129
N      3.66392178     1.94920569    -0.02717441
C      3.62505486     3.28789696    -0.01585783
C      2.44833234     4.03367212     0.00325301
C      1.23898325     3.35119498     0.01110922
H     -0.92613704     1.81021798     0.02247587
H      2.52474229     0.22235756    -0.02857001
H      4.58928923     3.79072751    -0.02245726
H      2.48683980     5.11690307     0.01163520
H      0.29227933     3.88480135     0.02592965
      12
Molecule       5360 -1332.69582515   O=CC1=CN=CC=N1
O     -0.08698709    -0.01892892    -0.00117506
C      0.00042501     1.18071569     0.00773642
C      1.28420802     1.94489911    -0.00003446
C      1.25595910     3.34058492     0.01209749
N      2.36780961     4.08055616     0.00617571
C      3.51205761     3.39989736    -0.01219794
C      3.54671631     2.00005101    -0.02452360
N      2.44127533     1.26676666    -0.01855843
H     -0.90266195     1.83162475     0.02248094
H      0.30898217     3.87597000     0.02694788
H      4.43225142     3.97855204    -0.01727043
H      4.49539265     1.46916607    -0.03950228
      12
Molecule       5361 -1339.25580914   O=CC1=CN=CN=C1
O     -0.07318057    -0.02501507    -0.00169329
C     -0.01061965     1.18107498     0.00701892
C      1.25469648     1.94737209    -0.00060513
C      2.50245506     1.31459364    -0.01924158
N      3.64446275     1.99630103    -0.02619281
C      3.52789122     3.32952086    -0.01424262
N      2.40213231     4.04637083     0.00377044
C      1.27082832     3.34073472     0.01040005
H     -0.92946793     1.80819670     0.02190025
H      2.55828885     0.22917935    -0.02857025
H      4.45764266     3.89312719    -0.01974393
H      0.33947324     3.90601302     0.02503675
      13
Molecule       5362 -1460.52703410   O=CC1=NC=CC=C1
O     -0.86721996     1.12782893     0.23541656
C      0.25902780     0.83619372    -0.08932212
C      1.41038060     1.78207882    -0.05476294
N      2.58576407     1.27594401    -0.45302820
C      3.63943304     2.09091302    -0.43632317
C      3.57247536     3.42401385    -0.02943754
C      2.34582379     3.93845735     0.38215038
C      1.23835288     3.10067116     0.37013766
H      0.53654279    -0.17695442    -0.44657629
H      4.58464681     1.66370956    -0.76255873
H      4.46507825     4.03966298    -0.03731318
H      2.25745224     4.97042686     0.70487549
H      0.25250848     3.43009526     0.67617284
      12
Molecule       5363 -1337.21326582   O=CC1=NC=CC=N1
O     -0.09005072    -0.00770125    -0.00245246
C      0.00650565     1.19010217     0.00612177
C      1.31088206     1.94301248    -0.00202936
N      2.45000622     1.24569310    -0.02006128
C      3.57134191     1.96394958    -0.02624737
C      3.56428679     3.35696629    -0.01460882
C      2.31886630     3.97427920     0.00399670
N      1.18336957     3.27452913     0.01046108
H     -0.87069892     1.86943832     0.02131106
H      4.50576372     1.40730205    -0.04111711
H      4.48326398     3.93062530    -0.01976105
H      2.22593013     5.05779751     0.01395709
      12
Molecule       5364 -1332.69519764   O=CC1=NC=CN=C1
O     -0.08725703    -0.01870471    -0.00211726
C      0.00039943     1.18092341     0.00625974
C      1.28424008     1.94494252    -0.00151703
N      2.44136367     1.26682693    -0.01967166
C      3.54671401     2.00018425    -0.02570819
C      3.51197678     3.39999936    -0.01382099
N      2.36772210     4.08062740     0.00418587
C      1.25592596     3.34056147     0.01019019
H     -0.90256778     1.83208497     0.02113922
H      4.49550645     1.46952883    -0.04036491
H      4.43222580     3.97853634    -0.01893287
H      0.30883273     3.87572546     0.02473267
      12
Molecule       5365 -1339.95924725   O=CC1=NC=NC=C1
O     -0.85815112     1.11685481     0.23475932
C      0.26330034     0.82532352    -0.09874167
C      1.41200486     1.78382397    -0.05883219
N      2.59442923     1.30407630    -0.46303854
C      3.61379874     2.16114053    -0.42557024
N      3.57593588     3.43629021    -0.03041420
C      2.38553573     3.89336559     0.36864841
C      1.24763331     3.09587681     0.37554073
H      0.54247196    -0.18295665    -0.46566270
H      4.57969817     1.78356453    -0.75175901
H      2.34716160     4.93087010     0.69179160
H      0.27725225     3.45333646     0.69644903
      11
Molecule       5366 -1218.54557764   O=CC1=NC=NC=N1
O     -0.07659113    -0.00695507    -0.00321169
C      0.00515675     1.19031170     0.00563441
C      1.31302112     1.94793442    -0.00202462
N      2.45796566     1.26373696    -0.02005897
C      3.54814725     2.02834958    -0.02539548
N      3.56962780     3.36375259    -0.01425831
C      2.36337789     3.93021097     0.00343901
N      1.19971973     3.27944034     0.01029656
H     -0.87510724     1.86411376     0.02058558
H      4.50900206     1.51915825    -0.04032726
H      2.32520261     5.01705392     0.01304380
      15
Molecule       5368 -1555.27029626   CN=C1C=COC=C1
C     -0.13123785     1.42448189     0.02156332
N     -0.04896315    -0.02543952     0.00541752
C      0.61841420    -0.59018688    -0.93743317
C      1.33785184     0.05008135    -2.04396142
C      1.99353927    -0.68168134    -2.95716287
O      2.05638985    -2.03502952    -2.95159422
C      1.40201180    -2.67758937    -1.94067196
C      0.71843446    -2.04626044    -0.97911261
H      0.85508426     1.90520681     0.11342334
H     -0.61033000     1.83325777    -0.88162053
H     -0.72995624     1.73895740     0.88056574
H      1.35370424     1.12699938    -2.14527214
H      2.54291456    -0.27285621    -3.79631527
H      1.51409555    -3.75008801    -2.02802683
H      0.22115984    -2.61714393    -0.20486413
      14
Molecule       5369 -1443.64702938   CN=C1C=COC=N1
C      0.06247578     1.43515866     0.09327265
N      0.11419149    -0.01229142     0.05562794
C      0.51869492    -0.61148524    -0.99476964
C      0.57475205    -2.07070833    -1.04253871
C      0.99985250    -2.68745764    -2.14644351
O      1.39565532    -1.99634681    -3.26418568
C      1.32509357    -0.64135981    -3.17031928
N      0.94077519     0.05007615    -2.18178484
H      0.68307439     1.78894374     0.92600496
H      0.38803724     1.92703726    -0.82919586
H     -0.96466522     1.74570204     0.32176692
H      0.26755989    -2.63655622    -0.17288796
H      1.08201192    -3.75596193    -2.29229857
H      1.65733945    -0.18677604    -4.10004252
      13
Molecule       5371 -1327.88910262   CN=C1N=COC=N1
C     -0.12822576     1.43266945    -0.01047366
N     -0.08922122    -0.01203911    -0.07374083
C      0.61191020    -0.59408634    -0.95422178
N      1.39791946     0.08442873    -1.92796961
C      2.05290483    -0.61259047    -2.75262668
O      2.08714985    -1.97795790    -2.80972258
C      1.31358380    -2.58931032    -1.85065459
N      0.61552652    -2.01052454    -0.97347102
H      0.48104943     1.94209558    -0.76434898
H     -1.17083659     1.75779237    -0.11002897
H      0.19762110     1.74661091     0.98847623
H      2.67829928    -0.17906338    -3.52847626
H      1.37651725    -3.66945946    -1.94039866
      15
Molecule       5372 -1518.62562580   CN=C1NC=NC=C1
C     -0.03171712     1.44250792     0.03921557
N     -0.02834394    -0.00556561     0.05452790
C      0.52860383    -0.62297984    -0.91877565
N      1.15098360     0.00094213    -2.02540326
C      1.73362739    -0.69219443    -3.04311262
N      1.79021203    -1.97813952    -3.12436503
C      1.19911759    -2.66116684    -2.07186227
C      0.59648013    -2.06644110    -1.01752033
H      0.98354993     1.87720747     0.04577165
H     -0.56247646     1.86446504    -0.83259468
H     -0.54185957     1.81330989     0.93172198
H      1.16182716     1.00858912    -2.05895943
H      2.17353429    -0.08013742    -3.82786249
H      1.24948566    -3.74308836    -2.14500533
H      0.14522195    -2.63318647    -0.21337124
      14
Molecule       5375 -1440.93807101   CN=C1OC=CC=N1
C      0.00041105     1.43656649    -0.01744015
N     -0.00844748    -0.01308719     0.01809865
C      0.52969851    -0.65741145    -0.92146286
O      1.13511171     0.07107489    -1.99881295
C      1.71247252    -0.58781255    -3.00726881
C      1.75472236    -1.93111592    -3.06304109
C      1.13672928    -2.62348457    -1.96398741
N      0.56530406    -2.03659337    -0.96496910
H      1.02079324     1.84352943    -0.03747318
H     -0.51665254     1.83120954    -0.90296076
H     -0.50439790     1.81644268     0.87353396
H      2.12902589     0.08425076    -3.75092552
H      2.22536762    -2.45006825    -3.88548299
H      1.13894372    -3.71349593    -1.95279790
      14
Molecule       5376 -1437.88460993   CN=C1OC=CN=C1
C     -0.16069488     1.43360481     0.07102661
N     -0.13904561    -0.01859303     0.07050248
C      0.65952869    -0.61848879     0.84676708
O      1.51614073     0.07598145     1.69997960
C      2.34811242    -0.62831423     2.50641209
C      2.37722923    -1.96849362     2.51411129
N      1.54984666    -2.72671007     1.68944389
C      0.75364706    -2.07581558     0.91702359
H      0.81813353     1.85743242    -0.19179958
H     -0.89671121     1.78132959    -0.65665740
H     -0.42713883     1.83746230     1.05732695
H      2.96369591     0.01618374     3.12142015
H      3.05081054    -2.50726520     3.16757220
H      0.08568236    -2.61814470     0.25229324
      14
Molecule       5377 -1447.24014860   CN=C1OC=NC=C1
C     -0.00598076     1.45113831    -0.00668433
N     -0.01223981    -0.00011643     0.02451851
C      0.52691965    -0.64506558    -0.91657418
O      1.13580099     0.03426451    -1.99921945
C      1.70742650    -0.66718108    -2.99662697
N      1.78041988    -1.93500931    -3.10741392
C      1.19809790    -2.66441531    -2.07099497
C      0.59461705    -2.08668658    -1.01563071
H      1.01363193     1.85945263    -0.02703785
H     -0.52552765     1.84681283    -0.89003361
H     -0.50966760     1.82909275     0.88562186
H      2.12792740    -0.00345158    -3.74694522
H      1.26372006    -3.74230030    -2.17147545
H      0.14347719    -2.65423915    -0.21258088
      13
Molecule       5378 -1329.18804722   CN=C1OC=NC=N1
C     -0.00569231     1.43995873     0.03360691
N     -0.00587530    -0.01062765    -0.01462315
C      0.54524920    -0.66641797     0.90206468
O      1.17286459     0.03575767     1.99417860
C      1.75023794    -0.68091401     2.95512204
N      1.81174386    -1.95850939     3.01837026
C      1.19454945    -2.59681654     1.94558077
N      0.59888096    -2.04406592     0.94837544
H      1.01274826     1.85019765     0.03734065
H     -0.52900309     1.82297870    -0.84464662
H     -0.50976840     1.82067216     0.93165870
H      2.19014542    -0.05054521     3.72534458
H      1.23347732    -3.68322497     1.97582046
      18
Molecule       5379 -1884.81254150   CCC1=CC=CC=C1
C     -0.04408648     1.56104199     0.05417043
C      0.00205536     0.02398595     0.00149175
C      0.70424096    -0.49744381    -1.23204290
C     -0.00413524    -0.73667647    -2.41361458
C      0.64494449    -1.18464829    -3.56108134
C      2.02055815    -1.40316345    -3.54597391
C      2.73886577    -1.17053139    -2.37546461
C      2.08420506    -0.72262232    -1.23109399
H      0.96613695     1.98259549     0.05347170
H     -0.57190053     1.96629976    -0.81500222
H     -0.55744518     1.90781925     0.95671676
H      0.50903482    -0.35211156     0.89762754
H     -1.02095926    -0.36841469     0.03366425
H     -1.07836456    -0.57407494    -2.43169627
H      0.07489249    -1.36817629    -4.46627059
H      2.52796135    -1.75545666    -4.43789588
H      3.81017159    -1.34294670    -2.35125701
H      2.65063712    -0.54894090    -0.32020733
      17
Molecule       5380 -1765.24688727   CCC1=CC=NC=C1
C     -0.04199118     1.56066592     0.04909011
C      0.00097525     0.02268998     0.00405569
C      0.70193029    -0.49766610    -1.22758876
C      0.01057430    -0.74088614    -2.41609217
C      0.70680727    -1.18900043    -3.53417716
N      2.02430981    -1.40962529    -3.55268100
C      2.68386667    -1.17707690    -2.41444696
C      2.07885373    -0.72847315    -1.24459637
H      0.96849144     1.98089378     0.04776754
H     -0.57051684     1.96347155    -0.82045392
H     -0.55481166     1.90820338     0.95103811
H      0.51059721    -0.35200979     0.89883332
H     -1.02181586    -0.36946262     0.03412173
H     -1.06312021    -0.58816367    -2.47124029
H      0.17616817    -1.38465365    -4.46354890
H      3.75557718    -1.36297528    -2.43627439
H      2.67685655    -0.56566197    -0.35293360
      17
Molecule       5381 -1764.81892581   CCC1=CN=CC=C1
C     -0.07879992     1.56052248    -0.00900764
C      0.03166593     0.02569301    -0.00998417
C      0.73130201    -0.51112524     1.21550238
C      2.10251759    -0.78523417     1.20685863
N      2.79603836    -1.23208617     2.25559482
C      2.12381526    -1.43135166     3.39192444
C      0.75722298    -1.19984188     3.52163360
C      0.05539168    -0.73371486     2.41633759
H      0.91229932     2.02351336     0.02536087
H     -0.59038980     1.91557378    -0.90898074
H     -0.63977879     1.91400737     0.86214590
H     -0.97238845    -0.40930950    -0.07752602
H      0.57223689    -0.29731581    -0.90688272
H      2.67093707    -0.63688401     0.28941277
H      2.70387234    -1.79659617     4.23619497
H      0.25704474    -1.38580945     4.46590398
H     -1.01325125    -0.54739659     2.48132442
      16
Molecule       5382 -1644.38981856   CCC1=CN=CC=N1
C     -0.23180428     1.53009827     0.09428259
C      0.09348455     0.03312448    -0.03535358
C      0.77001399    -0.51409581     1.19567471
C      0.14088380    -1.42848021     2.04828040
N      0.71861725    -1.90964754     3.14880021
C      1.95140076    -1.46895805     3.40370794
C      2.59011300    -0.56044025     2.56344108
N      2.00926864    -0.08140513     1.46445525
H      0.67931958     2.09783823     0.30074834
H     -0.67660702     1.91175639    -0.82929742
H     -0.93731097     1.71136046     0.91160302
H     -0.82067958    -0.53669723    -0.23318976
H      0.76096803    -0.11719756    -0.89136779
H     -0.86406872    -1.78221624     1.82851365
H      2.44226454    -1.84908547     4.29576200
H      3.59716252    -0.21260457     2.78156684
      16
Molecule       5383 -1646.43989199   CCC1=CN=CN=C1
C      0.02748416     1.56471431     0.00955693
C     -0.00179105     0.02609020     0.00264456
C     -1.40278646    -0.53015118     0.01289020
C     -2.09574806    -0.80018555     1.19365274
N     -3.34642473    -1.26337704     1.22038069
C     -3.91687375    -1.46312452     0.03155396
N     -3.36647357    -1.25710594    -1.16559377
C     -2.11547654    -0.79401225    -1.15744737
H      1.05773734     1.93276216     0.00179927
H     -0.48618910     1.97086134    -0.86740139
H     -0.46990693     1.96266739     0.89957059
H      0.52820858    -0.34362649    -0.88262190
H      0.54439432    -0.35181601     0.87451825
H     -1.61761211    -0.64094228     2.15985802
H     -4.93802616    -1.83690137     0.03915504
H     -1.65363271    -0.62965092    -2.13069322
      17
Molecule       5384 -1766.54457685   CCC1=NC=CC=C1
C     -0.21802470     1.53502263     0.07418651
C      0.07956774     0.03056759    -0.02986736
C      0.74628882    -0.50758117     1.21424756
N      1.99873904    -0.08572242     1.44586187
C      2.61819693    -0.52314760     2.54238094
C      2.04236141    -1.39424351     3.46373097
C      0.74480584    -1.83154477     3.22366729
C      0.08816378    -1.38202917     2.08342507
H      0.70406243     2.08693190     0.27437033
H     -0.65404402     1.91200158    -0.85589800
H     -0.92103220     1.74276901     0.88766410
H     -0.84488986    -0.52432333    -0.22243492
H      0.74711265    -0.14369560    -0.88126005
H      3.63308368    -0.16059902     2.69284585
H      2.59768209    -1.71684975     4.33715298
H      0.25208169    -2.51230499     3.91055240
H     -0.92430090    -1.70364062     1.86319779
      16
Molecule       5385 -1649.07166671   CCC1=NC=CC=N1
C     -0.01165380     1.53835747     0.00999959
C     -0.01579619    -0.00045618     0.00248412
C     -1.41946118    -0.54622391     0.01283946
N     -1.98695909    -0.75506728     1.20952868
C     -3.24046488    -1.20922609     1.20547075
C     -3.94142573    -1.45881831     0.03186548
C     -3.26014912    -1.20400008    -1.15213327
N     -2.00682589    -0.74980723    -1.17511614
H      1.01293134     1.92137979     0.00260366
H     -0.52981431     1.93126920    -0.87012467
H     -0.51378973     1.92249074     0.90318216
H      0.49337253    -0.36643374    -0.89328811
H      0.50986220    -0.37494088     0.88514987
H     -3.69633317    -1.38014219     2.17885133
H     -4.95849006    -1.83133252     0.03952348
H     -3.73220531    -1.37057333    -2.11852498
      16
Molecule       5386 -1644.38981856   CCC1=NC=CN=C1
C     -0.23199811     1.53104810     0.09492361
C      0.09285441     0.03396810    -0.03458081
C      0.76944146    -0.51328618     1.19640089
N      2.00885876    -0.08089925     1.46492101
C      2.58975719    -0.55995776     2.56386803
C      1.95093933    -1.46820004     3.40435259
N      0.71799348    -1.90858530     3.14970547
C      0.14020588    -1.42739527     2.04922392
H      0.67931785     2.09856110     0.30116501
H     -0.67685073     1.91271427    -0.82862902
H     -0.93731681     1.71260741     0.91234030
H     -0.82150079    -0.53562549    -0.23219099
H      0.76015119    -0.11664552    -0.89068931
H      3.59693754    -0.21236861     2.78178275
H      2.44184917    -1.84835122     4.29637115
H     -0.86487918    -1.78088604     1.82966838
      16
Molecule       5387 -1648.81689786   CCC1=NC=NC=C1
C      0.13104984     1.54142765     0.14757601
C     -0.06363035     0.02856602    -0.04781553
C      0.69589071    -0.49033114    -1.24192387
N      0.27669527    -0.08348066    -2.45016395
C      0.95660792    -0.52957336    -3.50391112
N      2.01559447    -1.34207322    -3.50247280
C      2.42395912    -1.74063506    -2.29525977
C      1.79521343    -1.34108494    -1.12325990
H      1.17958679     1.78158003     0.35100498
H     -0.17247038     2.07980026    -0.75378130
H     -0.46927400     1.90225829     0.98757154
H      0.24735744    -0.51406066     0.85086266
H     -1.12807472    -0.17836976    -0.20539655
H      0.60763152    -0.19545549    -4.47876916
H      3.28530522    -2.40491793    -2.26859806
H      2.14449455    -1.67933922    -0.15423313
      15
Molecule       5388 -1533.01630045   CCC1=NC=NC=N1
C     -0.01711883     1.53699530     0.01005351
C     -0.01575032    -0.00321916     0.00250892
C     -1.41669559    -0.54465894     0.01284149
N     -1.99787947    -0.75838630     1.20220253
C     -3.24729798    -1.21204178     1.14230213
N     -3.94270638    -1.46176939     0.03188758
C     -3.26607432    -1.20669253    -1.08882767
N     -2.01776235    -0.75275919    -1.16757223
H      1.00758682     1.91830427     0.00265784
H     -0.53485704     1.92863942    -0.87049402
H     -0.51885341     1.91990355     0.90360505
H      0.49136582    -0.36837291    -0.89445144
H      0.50778660    -0.37685759     0.88647578
H     -3.74855353    -1.39987747     2.08987777
H     -3.78319900    -1.38993899    -2.02874406
      17
Molecule       5389 -1762.38607160   CNC1=CC=CC=C1
C      0.02041902     1.44937655     0.10621848
N     -0.12895855     0.02353057    -0.09323710
C      0.55267710    -0.64950683    -1.09809166
C      1.15718248     0.02276407    -2.17188176
C      1.79188199    -0.69495715    -3.18285926
C      1.85028268    -2.08417794    -3.15083788
C      1.25695441    -2.75624577    -2.08127456
C      0.61769731    -2.05455332    -1.07057616
H      1.06835613     1.76870809     0.22202717
H     -0.40860552     2.00640182    -0.73436546
H     -0.52956428     1.73847332     1.00463247
H     -0.24615532    -0.50997364     0.75322071
H      1.13201652     1.10448181    -2.22093205
H      2.25063429    -0.15206151    -4.00356753
H      2.34914903    -2.63509586    -3.93992944
H      1.29237770    -3.84017329    -2.03284394
H      0.15457919    -2.58873912    -0.24513282
      16
Molecule       5390 -1641.96198442   CNC1=CN=CC=C1
C      0.01902723     1.45153983    -0.07124234
N     -0.11632290     0.01816415     0.09323351
C      0.57549405    -0.67446036     1.07180519
C      1.20373789    -0.03354175     2.15534638
N      1.83917671    -0.67778711     3.13426113
C      1.89219388    -2.00886398     3.08570971
C      1.31249606    -2.74558177     2.05354877
C      0.64938226    -2.07580251     1.03945132
H      1.06183301     1.77943243    -0.20238821
H     -0.55323151     1.75894191    -0.94905457
H     -0.39422615     1.98145788     0.79386731
H     -0.25553034    -0.49612292    -0.76190665
H      1.18823055     1.04960914     2.23214966
H      2.41860862    -2.50512354     3.89647445
H      1.38101461    -3.82824878     2.04640038
H      0.18396597    -2.62200442     0.22321355
      15
Molecule       5391 -1526.47137669   CNC1=CN=CC=N1
C      0.06112292     1.44456995     0.07544203
N     -0.05044758     0.01304217    -0.08133911
C     -1.22608356    -0.67830797    -0.02078262
C     -2.49050997    -0.04492725     0.00167348
N     -3.61918906    -0.73893758     0.03426432
C     -3.51760582    -2.07301925     0.04862520
C     -2.27488926    -2.69603602     0.03554009
N     -1.13028475    -2.01673395     0.00328994
H      1.11522028     1.72207828     0.02016156
H     -0.46459673     1.97637249    -0.72677612
H     -0.33751108     1.80043835     1.03656000
H      0.77119800    -0.55709070     0.03709893
H     -2.57630756     1.03746634    -0.00752809
H     -4.43911529    -2.64589949     0.07528822
H     -2.19554584    -3.78077419     0.05429770
      15
Molecule       5392 -1523.65887925   CNC1=CN=CN=C1
C      0.03626459     1.45568859    -0.06110461
N     -0.01997207     0.02213158     0.14520412
C     -1.20449136    -0.67865308     0.06580683
C     -2.47206266    -0.07722873     0.07743627
N     -3.60140630    -0.78543186     0.04428185
C     -3.48169440    -2.10904850    -0.00979854
N     -2.33506669    -2.79612542    -0.03949474
C     -1.21831112    -2.08297852    -0.00202122
H      1.07874810     1.77641933    -0.01560803
H     -0.38410395     1.77181026    -1.02801996
H     -0.50622657     1.98185967     0.73203008
H      0.79634890    -0.49019279    -0.14912117
H     -2.57872155     1.00325047     0.11580155
H     -4.40048388    -2.68769151    -0.03659066
H     -0.27747117    -2.63414595    -0.02578826
      16
Molecule       5393 -1648.79368001   CNC1=NC=CC=C1
C      0.00910050     1.43897254     0.12818375
N     -0.07207697     0.01648286    -0.10048543
C      0.58193379    -0.63610448    -1.11348209
N      0.58975879    -1.97702193    -1.01876001
C      1.18505471    -2.66719592    -1.98999428
C      1.80380196    -2.09197864    -3.09497660
C      1.79796874    -0.70058157    -3.17993625
C      1.18711524     0.04750899    -2.18645921
H      1.04211003     1.79613787     0.25734358
H     -0.44048281     2.00193476    -0.69901214
H     -0.55125575     1.68233939     1.03303937
H     -0.31542138    -0.58280981     0.67147231
H      1.16766669    -3.74933493    -1.87441071
H      2.27339937    -2.70842648    -3.85159050
H      2.27033654    -0.19752012    -4.01806898
H      1.17314526     1.12899933    -2.23505776
      15
Molecule       5394 -1535.61607218   CNC1=NC=CC=N1
C      0.00513277     1.45156661    -0.00280678
N     -0.06523788     0.00805437     0.04776757
C     -1.22637837    -0.69274817     0.03034045
N     -2.37594501     0.00556228     0.06174836
C     -3.49216442    -0.72068839     0.06362373
C     -3.49722104    -2.10943555     0.03045510
C     -2.24375455    -2.71836671    -0.00869914
N     -1.10512651    -2.03781742    -0.00990885
H      1.04693324     1.75343605     0.12411833
H     -0.36524057     1.85289739    -0.95455895
H     -0.59207725     1.89638826     0.79793521
H      0.76998778    -0.54245876    -0.05357540
H     -4.42474489    -0.15957050     0.09065696
H     -4.41508657    -2.68232856     0.03006659
H     -2.15226581    -3.80281836    -0.04154295
      15
Molecule       5395 -1526.47137669   CNC1=NC=CN=C1
C      0.00108336     1.44487322    -0.09141725
N     -0.04285396     0.01238014     0.08839766
C      0.61429579    -0.65928415     1.07873761
N      0.62102641    -1.99827847     0.98824015
C      1.23786008    -2.65895035     1.96580857
C      1.85427819    -2.01658853     3.03354696
N      1.85895653    -0.68165145     3.12421536
C      1.24941276    -0.00603588     2.16056151
H      1.02349988     1.82618057    -0.22768274
H     -0.58035063     1.70482183    -0.97772941
H     -0.44435961     1.96849468     0.76307104
H     -0.33637298    -0.56793048    -0.68054099
H      1.24181336    -3.74419073     1.89136521
H      2.35214498    -2.57444712     3.82031555
H      1.25701775     1.07715344     2.23582674
      15
Molecule       5396 -1533.73856385   CNC1=NC=NC=C1
C      0.07096050     1.45475430     0.00854659
N     -0.05790532     0.01725102     0.00415737
C     -1.23314421    -0.66025672     0.01131774
N     -1.13889442    -2.00413783     0.00669100
C     -2.28213083    -2.67920015     0.01331987
N     -3.52479979    -2.19304769     0.02422833
C     -3.59694658    -0.85439433     0.02874151
C     -2.49077526    -0.02613085     0.02277916
H      1.13130284     1.71235924     0.00006673
H     -0.39536845     1.91149428    -0.87426335
H     -0.37969718     1.90498344     0.90280671
H      0.76527699    -0.56215048    -0.00275885
H     -2.19057016    -3.76395002     0.00963662
H     -4.59722441    -0.42583713     0.03762737
H     -2.59485292     1.05104841     0.02682345
      14
Molecule       5397 -1422.31296246   CNC1=NC=NC=N1
C     -0.00041681     1.45490469     0.00815264
N     -0.06893925     0.00682641     0.00335368
C     -1.21919112    -0.69195786     0.00989336
N     -2.37972307    -0.00783757     0.02064422
C     -3.46024310    -0.77903448     0.02623158
N     -3.49459409    -2.11276514     0.02235710
C     -2.27680307    -2.67118106     0.01167308
N     -1.11468582    -2.04074780     0.00500036
H      1.05015870     1.75000211    -0.00128254
H     -0.49736950     1.87927220    -0.86974912
H     -0.47969400     1.87297644     0.89887546
H      0.77408288    -0.54221086    -0.00379059
H     -4.41986686    -0.26445307     0.03486908
H     -2.23917498    -3.75934090     0.00805806
      16
Molecule       5398 -1694.60124374   COC1=CC=CC=C1
C     -0.06501807     1.39667386    -0.06959836
O      0.00660023    -0.01321827     0.00458791
C      0.64345594    -0.56932129     1.07164596
C      1.23604812     0.15620179     2.10775970
C      1.86243716    -0.52557047     3.15266495
C      1.90510131    -1.91404084     3.17725467
C      1.31007042    -2.63119409     2.13728559
C      0.68399833    -1.96875023     1.09223302
H      0.93257446     1.85246295    -0.11821812
H     -0.60787995     1.62568694    -0.98823879
H     -0.60817736     1.82171583     0.78458089
H      1.21657986     1.23833318     2.11214453
H      2.32010406     0.04680260     3.95328421
H      2.39395645    -2.43439235     3.99313822
H      1.33409929    -3.71618446     2.14061299
H      0.21674702    -2.50860681     0.27638542
      15
Molecule       5399 -1576.19648203   COC1=CC=NC=C1
C     -0.05833557     1.40156098     0.08742808
O      0.00570904    -0.01255128    -0.00476338
C      0.61868513    -0.55662928    -1.07905637
C      1.20452021     0.16236626    -2.12279700
C      1.79803332    -0.55558356    -3.16025547
N      1.84983978    -1.88485668    -3.23330680
C      1.28121629    -2.55412232    -2.22060702
C      0.66230255    -1.95393572    -1.13671837
H      0.94289530     1.84755847     0.12725620
H     -0.61203373     1.83460846    -0.75450017
H     -0.58693406     1.61909028     1.01641627
H      1.20938009     1.24392242    -2.14627080
H      2.25950746    -0.01179096    -3.98210971
H      1.32412666    -3.63916317    -2.28134471
H      0.21572622    -2.53760569    -0.34060034
      15
Molecule       5400 -1573.74166499   COC1=CN=CC=C1
C      0.06413973     1.40016113     0.00708646
O     -0.00245398    -0.01555221     0.00321325
C     -1.22781785    -0.59882124     0.01087049
C     -2.44749714     0.08655898     0.02239389
N     -3.63223227    -0.53282585     0.02962359
C     -3.64697481    -1.86404492     0.02563132
C     -2.48446594    -2.63622138     0.01427810
C     -1.25671489    -1.99624795     0.00677901
H      1.12551280     1.65247583    -0.00030265
H     -0.41591041     1.82955655    -0.88127013
H     -0.40215454     1.82402181     0.90537170
H     -2.47876740     1.17129012     0.02597203
H     -4.62528655    -2.33755210     0.03172219
H     -2.54439240    -3.71919195     0.01139839
H     -0.31959619    -2.54175763    -0.00213659
      14
Molecule       5401 -1459.40943974   COC1=CN=CC=N1
C      0.00310601     1.40746189     0.00868987
O     -0.02431293    -0.02076149     0.00487171
C     -1.23039966    -0.60893990     0.01216454
C     -1.26139354    -2.01907949     0.00822372
N     -2.40487071    -2.68064314     0.01481177
C     -3.53081215    -1.94718212     0.02538385
C     -3.49049832    -0.56362105     0.02915843
N     -2.33552034     0.11826008     0.02255837
H      1.05947843     1.67778873     0.00127882
H     -0.50000636     1.81221578    -0.87404163
H     -0.48624337     1.80719853     0.90139420
H     -0.33293317    -2.58299230    -0.00039016
H     -4.47378973    -2.48458466     0.03084867
H     -4.40401983     0.02530046     0.03772645
      14
Molecule       5402 -1454.58138188   COC1=CN=CN=C1
C     -0.05996235     1.40160136    -0.05984283
O      0.00877639    -0.01470716     0.00811661
C      0.64135996    -0.56656346     1.06794207
C      1.24569057     0.11966673     2.12142436
N      1.84783620    -0.52596467     3.12609033
C      1.84364547    -1.85348689     3.07401145
N      1.29694980    -2.61155336     2.11632543
C      0.70140243    -1.96477828     1.12295199
H      0.94015726     1.85012640    -0.10673723
H     -0.60277032     1.63362838    -0.97672471
H     -0.60171161     1.81869605     0.79814898
H      1.25238815     1.20419762     2.16957732
H      2.33270507    -2.37833989     3.88990811
H      0.24616542    -2.55017606     0.32705748
      15
Molecule       5403 -1582.36552762   COC1=NC=CC=C1
C     -0.00119817     1.40364192     0.00792793
O     -0.01912284    -0.02219681     0.00349652
C     -1.22622446    -0.62131852     0.01068846
N     -2.32449617     0.12070469     0.02149984
C     -3.50288447    -0.51950190     0.02828137
C     -3.63076536    -1.89846598     0.02463686
C     -2.45905634    -2.66332944     0.01318167
C     -1.23354766    -2.02608646     0.00601689
H      1.05399394     1.68099235     0.00046764
H     -0.50646411     1.80852586    -0.87367890
H     -0.49239278     1.80282714     0.90003203
H     -4.38427798     0.11745907     0.03710538
H     -4.60990231    -2.36187888     0.03051490
H     -2.50804212    -3.74742978     0.00991380
H     -0.29497299    -2.56619819    -0.00293141
      14
Molecule       5404 -1465.30928376   COC1=NC=CC=N1
C     -0.02044084     1.39295588     0.01979417
O      0.02162053    -0.03259632    -0.03458765
C      0.62370469    -0.59238635    -1.08829450
N      1.14952172     0.19726276    -2.02615590
C      1.73511964    -0.42910839    -3.05017452
C      1.79944169    -1.81065196    -3.14482901
C      1.21139395    -2.51987803    -2.09841950
N      0.62078038    -1.93007449    -1.06507390
H      0.98722030     1.81727205     0.03683616
H     -0.55665447     1.80515920    -0.83943241
H     -0.54731042     1.63026926     0.94481104
H      2.16577696     0.20990664    -3.81814881
H      2.27643964    -2.30827571    -3.97908279
H      1.21485924    -3.60803670    -2.08976356
      14
Molecule       5405 -1459.40943974   COC1=NC=CN=C1
C     -0.02870755     1.40698189    -0.00680512
O      0.01709730    -0.02043914     0.02410928
C      0.64097364    -0.58948996     1.06699620
N      1.18454589     0.15491386     2.01600179
C      1.78455731    -0.50862009     3.01534516
C      1.83562033    -1.89119484     3.05730949
N      1.28163706    -2.64218593     2.09038838
C      0.68787862    -1.99878323     1.10107863
H      0.97884712     1.83173149    -0.03131143
H     -0.57016807     1.66060836    -0.91869793
H     -0.55116616     1.80214289     0.86900462
H      2.23417413     0.09452516     3.79987311
H      2.32509161    -2.41362308     3.87310640
H      0.23013358    -2.57716114     0.30354543
      14
Molecule       5406 -1465.75167794   COC1=NC=NC=C1
C     -0.02037773     1.40862061     0.01927391
O      0.01396522    -0.02130293    -0.02102297
C      0.61426122    -0.59233309    -1.07096332
N      1.14864763     0.16330500    -2.02323815
C      1.72864188    -0.49067503    -3.03644172
N      1.83076747    -1.80328235    -3.19802367
C      1.28062316    -2.54288736    -2.21821481
C      0.65293458    -1.99393880    -1.11969901
H      0.99050934     1.82411120     0.03141955
H     -0.55349243     1.81175827    -0.84555237
H     -0.54614780     1.65768975     0.94148309
H      2.16514295     0.13254646    -3.81401459
H      1.35292206    -3.62202232    -2.33062855
H      0.21152330    -2.59247751    -0.33351310
      13
Molecule       5407 -1350.54972456   COC1=NC=NC=N1
C     -0.01878071     1.39585312     0.01740094
O      0.02447013    -0.03467560    -0.04043341
C      0.62118721    -0.59127178    -1.08593497
N      1.15341234     0.18592275    -2.03314491
C      1.72462834    -0.48843321    -3.03015588
N      1.80074254    -1.81146852    -3.14656452
C      1.22838026    -2.46834946    -2.12936043
N      0.62741702    -1.93000380    -1.07828371
H      0.98974313     1.81591025     0.03552984
H     -0.55592511     1.80463860    -0.84181236
H     -0.54574882     1.62778662     0.94287341
H      2.17117805     0.10611961    -3.82465640
H      1.25909864    -3.55514315    -2.16900138
      16
Molecule       5408 -1694.71670548   OCC1=CC=CC=C1
O      0.18829159     1.04714413     0.89442971
C     -0.04209377     0.15511671    -0.18340257
C     -1.43959761    -0.41238796    -0.09015523
C     -2.13010607    -0.43270877     1.12220128
C     -3.40348786    -0.99295398     1.19684124
C     -3.99807344    -1.54345317     0.06458338
C     -3.31319351    -1.52526432    -1.14896716
C     -2.04457155    -0.95887135    -1.22442620
H      1.12376149     1.26725896     0.90434409
H      0.08049609     0.66156632    -1.15433747
H      0.68622284    -0.67337397    -0.16527238
H     -1.66486394     0.00187098     1.99821920
H     -3.93244751    -0.99820392     2.14461958
H     -4.98995377    -1.97909936     0.12471987
H     -3.77031829    -1.94505518    -2.03921798
H     -1.51932570    -0.93798138    -2.17571574
      15
Molecule       5409 -1575.14540367   OCC1=CC=NC=C1
O      0.30874416     0.78603095     1.02956595
C     -0.06714521     0.21138938    -0.20608650
C     -1.43701198    -0.41112260    -0.08668347
C     -2.16184321    -0.38185697     1.10117450
C     -3.42054472    -0.97858248     1.13318135
N     -3.98951534    -1.58567442     0.08965092
C     -3.28417867    -1.60779920    -1.04635752
C     -2.02228966    -1.04353674    -1.18487606
H      1.18160144     1.17493738     0.92830471
H     -0.08922464     0.96607543    -1.00961487
H      0.64906564    -0.56502763    -0.52215403
H     -1.75002811     0.09688234     1.97975779
H     -4.00174614    -0.96557978     2.05280360
H     -3.75438484    -2.10426190    -1.89229689
H     -1.50491607    -1.09815685    -2.13842106
      15
Molecule       5410 -1574.64465112   OCC1=CN=CC=C1
O      0.12150071     1.11549475    -0.81959061
C     -0.03679824     0.13104595     0.18846657
C     -1.42575983    -0.45221814     0.10134450
C     -2.01133761    -1.06587171     1.21054611
N     -3.21518168    -1.63971852     1.20679248
C     -3.90103680    -1.60880817     0.06043967
C     -3.42133462    -1.01347949    -1.10228367
C     -2.16084671    -0.42685842    -1.08200398
H      1.04718224     1.37350915    -0.84369279
H      0.70467860    -0.67622156     0.06602608
H      0.11884014     0.55410912     1.19353113
H     -1.47497061    -1.09225445     2.15869556
H     -4.88179059    -2.07839075     0.07594855
H     -4.02464610    -1.00942360    -2.00363582
H     -1.74624418     0.05491796    -1.95924085
      14
Molecule       5411 -1454.16220556   OCC1=CN=CC=N1
O      0.00477366     1.42771231     0.00753113
C     -0.00066079     0.01349055     0.00209834
C     -1.42466321    -0.48408057     0.01277647
C     -2.52425975     0.37820890     0.02380395
N     -3.77974626    -0.07566381     0.03299778
C     -3.92922752    -1.40072833     0.03108647
C     -2.83493829    -2.26228484     0.02011396
N     -1.58153024    -1.81119799     0.01094417
H      0.91785921     1.72644690     0.00105213
H      0.50192469    -0.39724024    -0.88766249
H      0.51760001    -0.40423208     0.87948825
H     -2.37776958     1.45196083     0.02518881
H     -4.94517965    -1.78709803     0.03847640
H     -2.97253595    -3.34081688     0.01871799
      14
Molecule       5412 -1455.75921715   OCC1=CN=CN=C1
O      0.13287782     1.13101902     0.80196873
C     -0.02664198     0.12342521    -0.18036857
C     -1.42226513    -0.43724124    -0.08677608
C     -2.18715721    -0.35524353     1.07596993
N     -3.41208459    -0.87937135     1.17047330
C     -3.87156809    -1.49364037     0.08056624
N     -3.24485256    -1.62778236    -1.08998312
C     -2.02606698    -1.09144603    -1.15806532
H      1.06086109     1.38004954     0.83157661
H      0.14027451     0.51670404    -1.19608324
H      0.70170772    -0.69111280    -0.03221777
H     -1.79810153     0.15772297     1.94975812
H     -4.86579865    -1.92852295     0.15014640
H     -1.50876319    -1.18528684    -2.11270546
      15
Molecule       5413 -1577.01600940   OCC1=NC=CC=C1
O      0.02158765     1.42922558     0.00843533
C     -0.00392873     0.01357221     0.00354621
C     -1.43355857    -0.47465381     0.01430806
N     -1.57440520    -1.80576793     0.01238677
C     -2.81319365    -2.29827709     0.02138372
C     -3.95951090    -1.50706728     0.03262858
C     -3.80077813    -0.12580394     0.03454146
C     -2.51487736     0.40501882     0.02521308
H      0.93958496     1.71227537     0.00083532
H      0.49530042    -0.40159554    -0.88582136
H      0.51079957    -0.40807478     0.88092370
H     -2.89566668    -3.38309045     0.01954743
H     -4.94219706    -1.96499983     0.03964066
H     -4.66497915     0.53086398     0.04317232
H     -2.33598628     1.47189992     0.02624449
      14
Molecule       5414 -1461.90818244   OCC1=NC=CC=N1
O      0.39203513     0.84861321     0.81494174
C     -0.03117330     0.15338264    -0.32532170
C     -1.42114115    -0.42549400    -0.17959455
N     -2.03539922    -0.20068128     0.98339759
C     -3.26353880    -0.70687244     1.12511437
C     -3.87809648    -1.43316367     0.11640915
C     -3.14427754    -1.60651302    -1.05516051
N     -1.91936478    -1.10988123    -1.21501097
H     -0.34098979     0.78605881     1.44609097
H     -0.03044946     0.80987635    -1.20959658
H      0.65626088    -0.67440026    -0.55960289
H     -3.75993359    -0.52114867     2.07463647
H     -4.87355879    -1.84319651     0.23288638
H     -3.55431451    -2.16438490    -1.89433931
      14
Molecule       5415 -1454.16220556   OCC1=NC=CN=C1
O      0.00471817     1.42778461     0.00860772
C     -0.00073017     0.01356136     0.00340100
C     -1.42473877    -0.48399305     0.01401056
N     -1.58162224    -1.81110817     0.01199960
C     -2.83503539    -2.26218127     0.02114901
C     -3.92931367    -1.40061302     0.03227615
N     -3.77981599    -0.07555066     0.03436296
C     -2.52432446     0.37830828     0.02518989
H      0.91780469     1.72650920     0.00181682
H      0.50194788    -0.39733478    -0.88622582
H      0.51743076    -0.40400744     0.88092813
H     -2.97264560    -3.34071145     0.01960429
H     -4.94527044    -1.78697080     0.03964656
H     -2.37782172     1.45205826     0.02670505
      14
Molecule       5416 -1459.21930437   OCC1=NC=NC=C1
O      0.01530501     1.42770845     0.00836473
C     -0.00330574     0.01460755     0.00367243
C     -1.42948102    -0.47354685     0.01404268
N     -1.58800900    -1.80285871     0.01216046
C     -2.84256846    -2.24788966     0.02108112
N     -3.96020647    -1.51858915     0.03173616
C     -3.77835765    -0.19538475     0.03343301
C     -2.51917167     0.39188713     0.02477693
H      0.93110431     1.71815033     0.00134970
H      0.49328166    -0.40437440    -0.88540351
H      0.50827059    -0.41052920     0.88122736
H     -2.97077379    -3.32816289     0.01957268
H     -4.67771550     0.41692028     0.04206634
H     -2.37880003     1.46396094     0.02623155
      13
Molecule       5417 -1340.00882050   OCC1=NC=NC=N1
O      0.24085188     0.94289575     0.93358836
C     -0.10722651     0.21569960    -0.21559983
C     -1.47223555    -0.40929298    -0.06294515
N     -2.16533970    -0.22716775     1.05943841
C     -3.35584383    -0.82827384     1.07559730
N     -3.88161207    -1.56449289     0.09800527
C     -3.09123992    -1.67258824    -0.97361730
N     -1.88941870    -1.12635133    -1.11662803
H      1.11336147     1.32013184     0.78924025
H     -0.14007724     0.84088679    -1.12307168
H      0.59823206    -0.60321561    -0.43279457
H     -3.95419860    -0.70385286     1.97594490
H     -3.46804428    -2.26328067    -1.80618484
      12
Molecule       5420 -1301.22622528   O=CN1C=CNC1=O
O     -0.07208557    -0.04759746    -0.00055096
C     -0.02231705     1.15635627     0.00794914
N      1.17035847     1.86820934     0.00001858
C      2.46272398     1.32029879    -0.01858188
C      3.32882802     2.34612979    -0.02031659
N      2.59618196     3.53504582    -0.00308359
C      1.23764244     3.28601573     0.01008043
O      0.31501525     4.06836489     0.02643121
H     -0.89053648     1.83247182     0.02288831
H      2.60533448     0.25498770    -0.02834537
H      4.40516305     2.34480257    -0.03227871
H      2.96485896     4.46985962     0.00013762
      11
Molecule       5421 -1224.08711376   O=CN1C=COC1=O
O     -0.16501415    -0.01538012     0.00215646
C     -0.06187937     1.17675375     0.00957883
N      1.14361202     1.88743215     0.00211927
C      1.25536315     3.28941108     0.01153932
C      2.55740344     3.57185364    -0.00002062
O      3.30269608     2.41467453    -0.01644875
C      2.44487625     1.33143881    -0.01581236
O      2.79186254     0.19425611    -0.02775779
H     -0.91919586     1.87674877     0.02440715
H      0.39106461     3.93094842     0.02547481
H      3.10310080     4.49896451     0.00126717
      15
Molecule       5422 -1581.07599566   CC1=C(C=O)C=CN1
C      0.00478960     1.50614960     0.06483911
C      0.02276277     0.01636861    -0.04552891
C     -0.04205108    -0.83668692    -1.14552271
C     -0.15034528    -0.44831732    -2.54160865
O     -0.20427901    -1.22285486    -3.47538659
C      0.01745120    -2.18196521    -0.65421802
C      0.11496629    -2.11401775     0.70462551
N      0.11712883    -0.77655848     1.06025472
H      0.92065619     1.88808457     0.53189217
H     -0.07882726     1.96617400    -0.92062992
H     -0.84228497     1.85664258     0.66683897
H     -0.18322230     0.65031432    -2.72379985
H     -0.01132099    -3.06938377    -1.26533654
H      0.18316388    -2.88294554     1.45707209
H      0.17963056    -0.43272541     2.00396522
      14
Molecule       5423 -1508.73858660   CC1=C(C=O)C=CO1
C      0.08867324     1.48727203     0.05547545
C     -0.05848970     0.00867257     0.04841247
C     -1.13311982    -0.84309487    -0.05228810
C     -2.53794779    -0.48104717    -0.19121460
O     -3.44514308    -1.28081498    -0.27582623
C     -0.59712158    -2.18014117     0.00663633
C      0.73849762    -2.03962869     0.13632578
O      1.08118030    -0.71064820     0.16321818
H      0.72526208     1.82126144    -0.77120415
H     -0.88407794     1.97175393    -0.04184673
H      0.55374496     1.82993600     0.98632590
H     -2.74264762     0.61237439    -0.21659576
H     -1.16613032    -3.09384336    -0.04439989
H      1.56235885    -2.72826496     0.22015045
      14
Molecule       5424 -1465.16558410   CC1=C(C=O)N=CN1
C      0.00183284     1.51945884     0.07614937
C      0.01726746     0.03204224    -0.04042421
C     -0.03084945    -0.83976439    -1.11832321
C     -0.11609988    -0.46979172    -2.52977643
O     -0.15725313    -1.23968377    -3.46093379
N      0.01309575    -2.15494827    -0.68291395
C      0.08561591    -2.08554226     0.61474050
N      0.09158604    -0.78455221     1.05815488
H      0.90929015     1.89402659     0.56426543
H     -0.05965095     1.98281897    -0.90921651
H     -0.85666533     1.86811845     0.66223546
H     -0.14220038     0.63125663    -2.70248894
H      0.13667109    -2.92083314     1.29800760
H      0.14082269    -0.47928730     2.01708191
      13
Molecule       5425 -1393.95957461   CC1=C(C=O)N=CO1
C      0.10196060     1.50240761     0.05909259
C     -0.05387388     0.02718420     0.04962411
C     -1.10691497    -0.84267743    -0.05467414
C     -2.52485629    -0.50861095    -0.20220638
O     -3.42403668    -1.30923534    -0.29164019
N     -0.62410085    -2.15347604     0.00114367
C      0.64496907    -2.01409798     0.13084654
O      1.07807634    -0.71974950     0.16924932
H      0.74418458     1.83261314    -0.76446293
H     -0.86835067     1.99060212    -0.04292636
H      0.56347917     1.84039287     0.99316071
H     -2.72545219     0.58635165    -0.22738854
H      1.40580606    -2.77451731     0.21254176
      14
Molecule       5426 -1460.50067870   NC1=C(C=O)C=CN1
N      0.09105593     1.37456865     0.15715315
C     -0.00658044    -0.00915846     0.04224064
C     -1.10853807    -0.86694208     0.02130268
C     -2.49727457    -0.47544712    -0.00828841
O     -3.44774348    -1.23300077    -0.03035703
C     -0.58827689    -2.20858873    -0.00788794
C      0.76855832    -2.12766944    -0.01694639
N      1.11569629    -0.77765312     0.01419243
H      0.69585434     1.80302549    -0.53404503
H     -0.81255270     1.82739206     0.14553515
H     -2.66960813     0.63036993    -0.01694670
H     -1.18983165    -3.10251642    -0.03631726
H      1.53392851    -2.88532754    -0.04871725
H      2.05025908    -0.41944869     0.11470830
      13
Molecule       5427 -1390.67644507   NC1=C(C=O)C=CO1
N      0.07876992     1.34426359     0.16456042
C     -0.04901557    -0.01257391     0.05385752
C     -1.13818390    -0.86530948     0.02005182
C     -2.53424040    -0.49950574     0.01396459
O     -3.46518166    -1.27989924    -0.01954199
C     -0.57252284    -2.19626278    -0.01985989
C      0.76421409    -2.05361214    -0.01055265
O      1.10121000    -0.70490471     0.03562462
H      0.95466804     1.71888100    -0.16990307
H     -0.72674054     1.88416720    -0.11104035
H     -2.72656216     0.60119533     0.04214933
H     -1.13611969    -3.11438767    -0.05389929
H      1.60335630    -2.72672568    -0.02988952
      13
Molecule       5428 -1344.48170800   NC1=C(C=O)N=CN1
N      0.09366499     1.38568021     0.15871398
C     -0.00527655     0.00751781     0.04056427
C     -1.08244115    -0.87427454     0.01310758
C     -2.48475394    -0.50606574    -0.00681773
O     -3.43205260    -1.25927425    -0.02569588
N     -0.61383910    -2.18383150    -0.01695045
C      0.67952947    -2.09697678    -0.01707089
N      1.11073149    -0.78192924     0.01729969
H      0.72947758     1.81839961    -0.50057562
H     -0.80535295     1.84627998     0.12728547
H     -2.64840161     0.60226986    -0.01006999
H      1.37989645    -2.91848856    -0.04991174
H      2.06095853    -0.45873012     0.10127060
      12
Molecule       5429 -1275.60626868   NC1=C(C=O)N=CO1
N      0.09356861     1.35528127     0.18242675
C     -0.04178747     0.00483281     0.06075415
C     -1.11024619    -0.86942773     0.01650777
C     -2.51821528    -0.53081553     0.00840274
O     -3.44563645    -1.30704733    -0.03221862
N     -0.59410178    -2.17257440    -0.03243454
C      0.67440370    -2.02851155    -0.01963827
O      1.10142992    -0.71257574     0.03804716
H      0.96375594     1.74051272    -0.15368005
H     -0.71916265     1.90397832    -0.05057563
H     -2.70221274     0.57266589     0.04252182
H      1.45488215    -2.77127230    -0.04840509
      13
Molecule       5430 -1395.24220396   OC1=C(C=O)C=CN1
O      0.09851237     1.30965240     0.15549132
C      0.05893149    -0.02597061    -0.00523102
C      0.03327419    -0.85086987    -1.12851288
C      0.04468617    -0.40926756    -2.49999534
O      0.02254432    -1.12121838    -3.48326120
C     -0.00582233    -2.20094590    -0.62730529
C     -0.00284330    -2.14371684     0.73113442
N      0.03737402    -0.79911713     1.10399895
H      0.10991976     1.72942461    -0.71197174
H      0.07737303     0.70621885    -2.62454280
H     -0.03252077    -3.08571590    -1.24229058
H     -0.02484020    -2.91461467     1.48302764
H      0.04911105    -0.43775979     2.04280633
      15
Molecule       5431 -1604.83977925   CC1=C(C=CN1)C#C
C     -0.00208440     1.50261263     0.07701717
C      0.01390277     0.01519387    -0.02028543
C     -0.00056151    -0.81185085    -1.13757465
C      0.02814241    -2.16702154    -0.66754757
C      0.05814057    -2.12490156     0.69978016
N      0.04911438    -0.80063993     1.07818289
C     -0.03679375    -0.37747384    -2.48254392
C     -0.06743709    -0.01131707    -3.63099951
H      0.89509255     1.89395166     0.57265613
H     -0.04218667     1.92749383    -0.92792780
H     -0.87274967     1.87063410     0.63386344
H      0.02578437    -3.05042687    -1.28559143
H      0.08468818    -2.91253793     1.43492795
H      0.06607575    -0.47300207     2.02849916
H     -0.09389586     0.30819672    -4.64253868
      14
Molecule       5432 -1523.27170591   CC1=C(C=CN1)C#N
C     -0.00317034     1.50603689     0.06230015
C      0.01394162     0.01751132    -0.02302293
C     -0.00320695    -0.82322043    -1.12950873
C      0.02666434    -2.17606433    -0.65827042
C      0.06093589    -2.12036022     0.70751006
N      0.05282847    -0.79182741     1.07546826
C     -0.04348159    -0.38969866    -2.47616686
N     -0.07659391    -0.02598188    -3.57653803
H      0.89178923     1.89594214     0.56146462
H     -0.03849143     1.93050154    -0.94293003
H     -0.87697058     1.87254731     0.61388164
H      0.02258887    -3.06284465    -1.27063192
H      0.09014023    -2.90171765     1.44890645
H      0.07273910    -0.45777137     2.02406503
      14
Molecule       5433 -1533.10791683   CC1=C(C=CO1)C#C
C      0.09617221     1.48034363     0.06963536
C     -0.03589166     0.00284453     0.05110909
C     -1.12312822    -0.83185308    -0.02922212
C     -0.59640494    -2.17662393    -0.00158677
C      0.74667300    -2.05057552     0.09182900
O      1.10202989    -0.73335613     0.12478826
C     -2.47838960    -0.44102773    -0.12009090
C     -3.63632618    -0.11735317    -0.19773000
H      0.70005173     1.83882965    -0.77166045
H     -0.89536008     1.93219934     0.00346558
H      0.57736015     1.82768512     0.99092456
H     -1.16659990    -3.09018394    -0.04675565
H      1.56007140    -2.75468824     0.14341669
H     -4.65611950     0.16933873    -0.26606317
      13
Molecule       5434 -1450.06958880   CC1=C(C=CO1)C#N
C      0.08713448     1.48495147     0.06118549
C     -0.04126872     0.00745740     0.04300607
C     -1.11842100    -0.83439846    -0.08361906
C     -0.60146837    -2.17929641    -0.02679388
C      0.73498126    -2.04883396     0.12827159
O      1.08550617    -0.72876591     0.17180986
C     -2.46720114    -0.43343253    -0.23886247
N     -3.56995333    -0.10165036    -0.36574448
H      0.73099086     1.83519943    -0.75279925
H     -0.89772793     1.94167806    -0.05229223
H      0.52694254     1.83134463     1.00266838
H     -1.16912483    -3.09265557    -0.09456356
H      1.54668842    -2.75026775     0.22072341
      14
Molecule       5435 -1490.95685078   CC1=C(N=CN1)C#C
C     -0.00291280     1.51917029     0.09296774
C      0.01412813     0.03418903    -0.00758007
C      0.00054157    -0.81252720    -1.10046339
N      0.02751389    -2.13897058    -0.69143354
C      0.05649719    -2.09372398     0.61385850
N      0.04992986    -0.80702847     1.07988320
C     -0.03557703    -0.42517874    -2.46157654
C     -0.06645580    -0.07337866    -3.61320503
H      0.89092556     1.90849882     0.59529968
H     -0.03610655     1.94452267    -0.91210041
H     -0.87788025     1.88482492     0.64390089
H      0.08279959    -2.94528118     1.27744820
H      0.06801811    -0.52021484     2.04469381
H     -0.09353515     0.22315015    -4.63202746
      13
Molecule       5436 -1408.09297038   CC1=C(N=CN1)C#N
C     -0.00353483     1.52171430     0.08376410
C      0.01385822     0.03626238    -0.01216609
C     -0.00287513    -0.81865070    -1.09759392
N      0.02561955    -2.14229542    -0.69545836
C      0.05858984    -2.09393655     0.60897879
N      0.05341011    -0.80409924     1.07176093
C     -0.04363250    -0.42502707    -2.46091447
N     -0.07709459    -0.06139615    -3.56007385
H      0.89069991     1.90695413     0.58699501
H     -0.03684650     1.95102447    -0.91950888
H     -0.87886096     1.88308343     0.63558422
H      0.08727842    -2.94395903     1.27393449
H      0.07463456    -0.51559069     2.03657684
      13
Molecule       5437 -1420.22335592   CC1=C(N=CO1)C#C
C      0.12749288     1.49737235     0.07873937
C     -0.02497861     0.02454042     0.05250364
C     -1.09663660    -0.81928988    -0.03376200
N     -0.63761767    -2.14400216    -0.01466688
C      0.64067058    -2.02865243     0.07881465
O      1.09732519    -0.75096755     0.12527350
C     -2.46358819    -0.47225531    -0.12868481
C     -3.62303087    -0.15863777    -0.20889840
H      0.73748394     1.85133873    -0.75972160
H     -0.85856576     1.96114741     0.01196370
H      0.60955167     1.83316708     1.00353309
H      1.38367574    -2.80928650     0.12426313
H     -4.64852974     0.10753506    -0.27996285
      12
Molecule       5438 -1335.80136951   CC1=C(N=CO1)C#N
C      0.11765218     1.50242470     0.07547937
C     -0.03011105     0.02966860     0.04297233
C     -1.08944619    -0.82177224    -0.09758177
N     -0.64075826    -2.14345193    -0.05447977
C      0.63067936    -2.02738628     0.10540050
O      1.08109705    -0.74583710     0.17412978
C     -2.45226030    -0.46578334    -0.26418907
N     -3.55433430    -0.13807039    -0.39850669
H      0.77229324     1.85060314    -0.73042473
H     -0.86124110     1.97088347    -0.04264792
H      0.55260392     1.83399535     1.02423688
H      1.37159755    -2.80626625     0.19037398
      14
Molecule       5439 -1483.93439231   NC1=C(C=CN1)C#C
N      0.05625213     1.37626540     0.14404926
C     -0.01273889    -0.01493250     0.03313963
C     -1.11157552    -0.86642498     0.01058141
C     -0.59293183    -2.20776262    -0.01707848
C      0.76997347    -2.12635792    -0.02257322
N      1.11377703    -0.78395232     0.01013154
C     -2.45493973    -0.43630445     0.00735212
C     -3.59525519    -0.04058603     0.00248668
H      0.52753728     1.81576512    -0.64052253
H     -0.87952389     1.76057766     0.21311311
H     -1.18319518    -3.10956894    -0.04702567
H      1.52959874    -2.88937930    -0.05443557
H      2.04525914    -0.42078197     0.11411182
H     -4.60276383     0.29255100     0.00349837
      13
Molecule       5440 -1402.60728260   NC1=C(C=CN1)C#N
N      0.06842413     1.37549492     0.15369535
C     -0.00690705    -0.00764279     0.03845405
C     -1.10832582    -0.85775720     0.01052292
C     -0.60563699    -2.20439667    -0.01759825
C      0.75523862    -2.12951724    -0.01835659
N      1.10898514    -0.78717381     0.01779166
C     -2.44619373    -0.41200278    -0.00805636
N     -3.53376455    -0.00660208    -0.02435188
H      0.62723627     1.81941027    -0.56622268
H     -0.85346639     1.79442824     0.17265239
H     -1.20336594    -3.10066865    -0.04990352
H      1.51018501    -2.89691534    -0.04815682
H      2.04498950    -0.43403890     0.11995794
      13
Molecule       5441 -1413.86542998   NC1=C(C=CO1)C#C
N      0.06511111     1.34303717     0.18213018
C     -0.03989518    -0.02206912     0.06089830
C     -1.13160166    -0.86099228     0.02198823
C     -0.57401104    -2.19648105    -0.01763077
C      0.76796639    -2.05994312    -0.01050573
O      1.10907426    -0.72150991     0.04175351
C     -2.47954228    -0.45208189     0.01473329
C     -3.62646833    -0.07764239     0.00087627
H      0.86876511     1.74285929    -0.28299320
H     -0.79474811     1.82289740    -0.04571023
H     -1.13299935    -3.11758730    -0.05493763
H      1.59766143    -2.74409628    -0.03652847
H     -4.63881777     0.24076671     0.00050583
      12
Molecule       5442 -1331.69871260   NC1=C(C=CO1)C#N
N      0.06695753     1.34130582     0.19294129
C     -0.04443561    -0.01377476     0.06904680
C     -1.13669538    -0.85562797     0.02453461
C     -0.58985757    -2.19404438    -0.02245767
C      0.75062488    -2.06018768    -0.01110997
O      1.09612821    -0.72015690     0.04702166
C     -2.48142159    -0.43658682     0.01508020
N     -3.57801063    -0.05691913     0.00288135
H      0.91369012     1.74374679    -0.18134471
H     -0.76935264     1.85861233    -0.03476599
H     -1.15300796    -3.11199463    -0.06474899
H      1.57902708    -2.74551979    -0.03689613
      13
Molecule       5443 -1369.71135371   NC1=C(N=CN1)C#C
N      0.08296387     1.39266558     0.15316763
C      0.00112575     0.00736153     0.03193396
C     -1.07877120    -0.85736411    -0.00314208
N     -0.62973384    -2.17380415    -0.03199438
C      0.67122017    -2.09944606    -0.02393196
N      1.11205258    -0.79578552     0.01665044
C     -2.43685052    -0.47087162    -0.00333864
C     -3.58038646    -0.08799779    -0.00647555
H      0.58217365     1.83704658    -0.61073701
H     -0.84805915     1.78995450     0.20993663
H      1.35735498    -2.93213010    -0.05856172
H      2.06294145    -0.47889703     0.10850036
H     -4.59441559     0.22552471    -0.00436877
      12
Molecule       5444 -1287.23276412   NC1=C(N=CN1)C#N
N      0.08688485     1.39098506     0.16266120
C      0.00240716     0.01458463     0.03711046
C     -1.07810841    -0.85141801    -0.00377107
N     -0.64266549    -2.16914912    -0.03410755
C      0.65639537    -2.10105708    -0.02222867
N      1.10445010    -0.79655898     0.02247330
C     -2.43428324    -0.45187444    -0.01810064
N     -3.52320867    -0.05300328    -0.03246595
H      0.68351791     1.84008636    -0.52219444
H     -0.82894755     1.82318786     0.15944384
H      1.33896378    -2.93641495    -0.05405575
H      2.05876675    -0.48801955     0.11196313
      12
Molecule       5445 -1300.49705928   NC1=C(N=CO1)C#C
N      0.11054728     1.36442956     0.18638902
C     -0.01989726     0.00595404     0.05785648
C     -1.09853303    -0.84170046     0.01278262
N     -0.61048709    -2.15804430    -0.02870298
C      0.66545656    -2.03468549    -0.01599464
O      1.11236087    -0.73469644     0.03953153
C     -2.45958187    -0.47959977     0.00452479
C     -3.61065890    -0.12120878    -0.00760551
H      0.91149142     1.76092413    -0.28603085
H     -0.74623757     1.86248405    -0.01185616
H      1.42673939    -2.79657882    -0.04781747
H     -4.63029101     0.17397884    -0.01019736
      11
Molecule       5446 -1217.12113115   NC1=C(N=CO1)C#N
N      0.09648771     1.36009242    -0.17745039
C     -0.03239467     0.01041281    -0.06198048
C     -1.10684678    -0.84640074    -0.00820839
N     -0.62381643    -2.16049853     0.02151103
C      0.65034684    -2.03681546    -0.00725148
O      1.09499850    -0.73190646    -0.06039624
C     -2.46872778    -0.48061527     0.02235531
N     -3.56857988    -0.11406132     0.05037605
H      0.95031855     1.75788295     0.18485993
H     -0.73415123     1.89111901     0.03892422
H      1.41360896    -2.79687957     0.00734309
      13
Molecule       5447 -1419.16851251   OC1=C(C=CN1)C#C
O      0.09395254     1.30173400     0.08682017
C      0.05620972    -0.03985528    -0.02059092
C      0.02475736    -0.86678041    -1.13322006
C     -0.00831570    -2.21315105    -0.62279895
C      0.00428210    -2.14504315     0.74043116
N      0.04398947    -0.80265129     1.10013180
C      0.02760652    -0.38646991    -2.45807415
C      0.03183562     0.08004015    -3.57176948
H      0.09670108     1.65805222    -0.81144543
H     -0.03767078    -3.11015433    -1.22014923
H     -0.01093445    -2.91422254     1.49370072
H      0.06130258    -0.43362136     2.03491497
H      0.03502202     0.46853338    -4.55939927
      12
Molecule       5448 -1337.13168959   OC1=C(C=CN1)C#N
O      0.09579607     1.30733556     0.12775390
C      0.05717584    -0.02714960    -0.01053202
C      0.02806546    -0.84643005    -1.13110642
C     -0.00788151    -2.20074392    -0.64430705
C      0.00082513    -2.14655768     0.71760378
N      0.04086004    -0.80829913     1.09440340
C      0.03511951    -0.35403163    -2.45145904
N      0.04258952     0.10845142    -3.51624204
H      0.10232689     1.70683303    -0.75140449
H     -0.03631479    -3.08827556    -1.25488498
H     -0.01737387    -2.92474000     1.46130675
H      0.05596712    -0.45138753     2.03462718
      12
Molecule       5449 -1304.25772352   OC1=C(N=CN1)C#C
O      0.10487567     1.32367009     0.12967375
C      0.05913274    -0.01234032    -0.00220276
C      0.02113342    -0.85025435    -1.09833632
N     -0.01883929    -2.17124271    -0.66066658
C     -0.00484095    -2.11338355     0.64091967
N      0.04228363    -0.81288198     1.10068994
C      0.02330458    -0.41740623    -2.44086828
C      0.02811869     0.02899268    -3.56155664
H      0.10971496     1.69976848    -0.76056104
H     -0.02658411    -2.95398895     1.31723827
H      0.06156707    -0.49276636     2.05483666
H      0.03146953     0.39374807    -4.55844199
      15
Molecule       5450 -1604.33463413   CC1=C(NC=C1)C#C
C     -0.00192213     1.53740898     0.07254373
C      0.01582733     0.04065909     0.04382219
C     -0.00010476    -0.75238227    -1.09949193
N      0.02619702    -2.07420367    -0.68943676
C      0.05751255    -2.13431138     0.67212209
C      0.05200419    -0.84325321     1.15441527
C     -0.03554490    -0.39752761    -2.46095392
C     -0.06622112    -0.10160528    -3.63018115
H      0.88940245     1.94159670     0.56631386
H     -0.03704339     1.94443302    -0.94121133
H     -0.87205129     1.91949272     0.61880276
H      0.02181349    -2.85870649    -1.31738963
H      0.08104112    -3.08147634     1.18691084
H      0.07185742    -0.55914411     2.19579512
H     -0.09365465     0.16718885    -4.65659988
      14
Molecule       5451 -1521.10366069   CC1=C(NC=C1)C#N
C     -0.00180894     1.53124902     0.04255686
C      0.01636485     0.03456019     0.02972034
C     -0.00621123    -0.77528881    -1.10054142
N      0.02249172    -2.09395624    -0.68517568
C      0.06217123    -2.13596716     0.67398889
C      0.05960642    -0.83950705     1.14548641
C     -0.05008945    -0.42598211    -2.46555720
N     -0.08607984    -0.14075152    -3.58973632
H      0.88932605     1.93579733     0.53490986
H     -0.03636574     1.93394876    -0.97279163
H     -0.87254124     1.91394013     0.58621635
H      0.01307479    -2.88720051    -1.30293047
H      0.08921171    -3.07725375     1.19934473
H      0.08614214    -0.54623774     2.18386783
      14
Molecule       5452 -1492.61284827   CC1=C(NC=N1)C#C
C      0.01554179     1.51281677     0.11868468
C      0.03829877     0.02487280     0.01586792
C     -0.00894036    -0.74736181    -1.13418581
N      0.04048115    -2.06075882    -0.68432743
C      0.11266306    -2.01863933     0.66879239
N      0.11344037    -0.78381014     1.12233034
C     -0.08898835    -0.40833108    -2.49603678
C     -0.15765688    -0.11861835    -3.66454976
H      0.91804501     1.88326014     0.61641787
H     -0.04731718     1.96975752    -0.87165666
H     -0.84060582     1.84968496     0.71277925
H      0.02439150    -2.87811082    -1.27117595
H      0.16227789    -2.91340936     1.27151519
H     -0.21817716     0.14464503    -4.69128010
      13
Molecule       5453 -1408.38036972   CC1=C(NC=N1)C#N
C      0.03000340     1.51514227     0.08551468
C      0.04273708     0.02659483     0.00131901
C     -0.06755909    -0.76632514    -1.12960688
N      0.00141829    -2.07463688    -0.67313213
C      0.14552575    -2.01141197     0.67139918
N      0.17416125    -0.76955285     1.10818311
C     -0.21896515    -0.43738146    -2.49058136
N     -0.34381156    -0.16435008    -3.61086099
H      0.95849326     1.88307849     0.53366707
H     -0.08228166     1.96553266    -0.90326206
H     -0.79329843     1.85719496     0.72072623
H     -0.04867776    -2.90168143    -1.24540803
H      0.22477027    -2.89739711     1.28367873
      14
Molecule       5454 -1531.27558918   CC1=C(OC=C1)C#C
C     -0.00549384     1.54031444     0.08806807
C      0.01456729     0.04613474     0.04818683
C      0.00043754    -0.74483098    -1.07432756
O      0.02706089    -2.07211146    -0.71937916
C      0.05808803    -2.11318962     0.63133618
C      0.05225470    -0.85933799     1.15636216
C     -0.03487602    -0.42661677    -2.44222892
C     -0.06532693    -0.13074826    -3.61029661
H      0.88272649     1.93753198     0.59221448
H     -0.03543234     1.95472474    -0.92240178
H     -0.87943094     1.91273258     0.63432432
H      0.08175783    -3.09861656     1.06757361
H      0.07219707    -0.60144025     2.20411222
H     -0.09201542     0.12583070    -4.64020841
      13
Molecule       5455 -1446.44948667   CC1=C(OC=C1)C#N
C     -0.00547269     1.54548166     0.07664236
C      0.01465407     0.05132688     0.04078371
C     -0.00288774    -0.74945844    -1.07303256
O      0.02459199    -2.07307167    -0.72373869
C      0.06024874    -2.10880365     0.62515884
C      0.05613918    -0.85312260     1.14874815
C     -0.04298288    -0.42713544    -2.44516671
N     -0.07640404    -0.12333633    -3.56339229
H      0.88419106     1.93798566     0.58053646
H     -0.03749557     1.96322019    -0.93217708
H     -0.87854732     1.91315841     0.62621155
H      0.08549010    -3.09291731     1.06422710
H      0.07963823    -0.59305088     2.19555787
      13
Molecule       5456 -1420.43419911   CC1=C(OC=N1)C#C
C     -0.00062617     1.51995727     0.14355705
C      0.01943215     0.03660003     0.02240295
C     -0.00074990    -0.73481475    -1.10761334
O      0.03160226    -2.05763823    -0.70852149
C      0.06922814    -1.99504139     0.63425927
N      0.06441245    -0.79981525     1.12950989
C     -0.04473931    -0.43933312    -2.47757876
C     -0.08265629    -0.16055327    -3.64908474
H      0.89032800     1.87729103     0.67041946
H     -0.03609694     1.98879660    -0.84218018
H     -0.87108681     1.84937395     0.72050071
H      0.09926802    -2.93578227     1.16213711
H     -0.11583793     0.08180647    -4.68252273
      12
Molecule       5457 -1334.45285166   CC1=C(OC=N1)C#N
C     -0.00491018     1.52506475     0.13026377
C      0.01555384     0.04243135     0.01390767
C     -0.00398863    -0.74043078    -1.10724073
O      0.02852578    -2.05865694    -0.71260525
C      0.06585533    -1.99033569     0.62947892
N      0.06065449    -0.79244189     1.12004499
C     -0.04818702    -0.44225036    -2.48222841
N     -0.08491139    -0.15959705    -3.60548122
H      0.88655399     1.87842454     0.65807765
H     -0.04123941     1.99681164    -0.85383674
H     -0.87494581     1.85004634     0.70954907
H      0.09615140    -2.92936573     1.16026473
      14
Molecule       5458 -1483.44054236   NC1=C(NC=C1)C#C
N      0.02839804     1.41891050     0.16615132
C      0.03751359     0.02801384     0.04897506
C     -1.08951979    -0.79340519     0.01767039
N     -0.62940512    -2.10680148    -0.02022984
C      0.72871999    -2.11880233    -0.02502313
C      1.17920729    -0.81468022     0.01894257
C     -2.44811375    -0.44936602     0.02006604
C     -3.61375668    -0.13098079     0.00989884
H      0.77516917     1.87064895    -0.34413232
H     -0.86382951     1.82543468    -0.08498834
H     -1.23009405    -2.91095065    -0.04931345
H      1.27807696    -3.04606363    -0.05719128
H      2.21074066    -0.49832815     0.03854534
H     -4.63803519     0.14636804     0.02304700
      13
Molecule       5459 -1400.80382039   NC1=C(NC=C1)C#N
N      0.01616062     1.41210491     0.16631941
C      0.02694174     0.02987148     0.05002600
C     -1.09327371    -0.80311499     0.02150956
N     -0.63271617    -2.11628699    -0.01869187
C      0.72248425    -2.11685177    -0.02474146
C      1.16940246    -0.81129115     0.01784089
C     -2.45349905    -0.46239881     0.02006835
N     -3.57425466    -0.15412969     0.01249322
H      0.79859354     1.87378153    -0.27411291
H     -0.85932334     1.84635930    -0.09221559
H     -1.22762955    -2.92526476    -0.04622002
H      1.27787523    -3.04060847    -0.05674324
H      2.19977291    -0.49189382     0.03473355
      13
Molecule       5460 -1374.20494902   NC1=C(NC=N1)C#C
N      0.07109811     1.39251455     0.16156804
C      0.00585816     0.01620312     0.05467433
C     -1.13002427    -0.78648701     0.02173639
N     -0.62006834    -2.08813339    -0.01861287
C      0.72585410    -1.99627976    -0.01315674
N      1.14113355    -0.74373425     0.02890689
C     -2.49338634    -0.47168095     0.02293557
C     -3.66523719    -0.17899200     0.01346523
H      0.94358635     1.76912712    -0.18081742
H     -0.73379374     1.88022040    -0.20465743
H     -1.17488520    -2.92645989    -0.05010195
H      1.36617897    -2.86500483    -0.04285039
H     -4.69476956     0.07864583     0.02586688
      12
Molecule       5461 -1290.89930195   NC1=C(NC=N1)C#N
N      0.05557121     1.38474457     0.15951336
C     -0.00630362     0.01800067     0.05483095
C     -1.13458469    -0.79865360     0.02345421
N     -0.62179805    -2.09884272    -0.01791849
C      0.72083385    -1.99404289    -0.01351618
N      1.12991234    -0.73946020     0.02826663
C     -2.50024620    -0.48911947     0.02226846
N     -3.62803860    -0.20898514     0.01663638
H      0.93665532     1.77685513    -0.13698096
H     -0.75077622     1.89585932    -0.16573281
H     -1.16950006    -2.94244991    -0.04825441
H      1.36773105    -2.85800549    -0.04304520
      13
Molecule       5462 -1410.82389159   NC1=C(OC=C1)C#C
N      0.04575004     1.41579229     0.16666032
C      0.03842166     0.03305258     0.04599070
C     -1.06836595    -0.78849285     0.01065153
O     -0.65864540    -2.10876664    -0.02986064
C      0.68704220    -2.09872436    -0.03085382
C      1.17881793    -0.83091771     0.01554280
C     -2.43338503    -0.48507736     0.01254322
C     -3.59953222    -0.17193866     0.00515701
H      0.80568357     1.87081535    -0.31920522
H     -0.84175848     1.84294475    -0.06376029
H      1.16322227    -3.06540876    -0.06580787
H      2.21749980    -0.53977999     0.03566074
H     -4.62784903     0.09123770     0.01393079
      12
Molecule       5463 -1326.85245697   NC1=C(OC=C1)C#N
N      0.04411543     1.41413076     0.17059925
C      0.03046237     0.04188381     0.05031947
C     -1.07292948    -0.78681873     0.01422153
O     -0.67037774    -2.10588284    -0.03096213
C      0.67330176    -2.09378307    -0.03158232
C      1.16791860    -0.82722324     0.01680031
C     -2.43997355    -0.47906427     0.01149062
N     -3.55640139    -0.15837743     0.00499835
H      0.84303696     1.87781927    -0.23433691
H     -0.82519727     1.87712041    -0.05373689
H      1.14962502    -3.06041563    -0.06774776
H      2.20694264    -0.53814964     0.03606443
      12
Molecule       5464 -1302.18945231   NC1=C(OC=N1)C#C
N      0.11070482     1.39641838     0.16026284
C      0.01362846     0.03020894     0.05212046
C     -1.10632031    -0.76759348     0.01675714
O     -0.64893828    -2.08326994    -0.02575798
C      0.68241993    -1.97356456    -0.01963937
N      1.14521023    -0.76217004     0.02491697
C     -2.47446868    -0.49482585     0.01422044
C     -3.64839548    -0.21401731     0.00538200
H      0.98397895     1.76963186    -0.18157821
H     -0.69829097     1.91221010    -0.15266331
H      1.24875760    -2.89158832    -0.05282387
H     -4.68303558     0.02365305     0.01078484
      11
Molecule       5465 -1217.42233569   NC1=C(OC=N1)C#N
N      0.09531977     1.38745760     0.17444638
C     -0.00161791     0.03295264     0.06162678
C     -1.11471368    -0.77765982     0.01958053
O     -0.65836199    -2.08948113    -0.03310858
C      0.67106909    -1.97207916    -0.02392477
N      1.12994058    -0.75969213     0.02960810
C     -2.48639485    -0.50685957     0.01512458
N     -3.61261311    -0.22350263     0.00898859
H      0.98381286     1.77753502    -0.09842185
H     -0.71102706     1.93394247    -0.08392234
H      1.24155140    -2.88742452    -0.06265886
      13
Molecule       5466 -1417.67629499   OC1=C(NC=C1)C#C
O      0.09584472     1.35520066     0.09723611
C      0.05783534     0.00266597     0.04637257
C      0.02790480    -0.78893239    -1.09947239
N     -0.00594714    -2.10778527    -0.66075845
C      0.00282567    -2.14129380     0.69863402
C      0.04191766    -0.84552897     1.17594428
C      0.02973803    -0.39004686    -2.44229489
C      0.03287517    -0.00100130    -3.58635983
H      0.09894762     1.68911725    -0.80834740
H     -0.03249766    -2.90396525    -1.27234234
H     -0.01947028    -3.07843663     1.23115857
H      0.05756002    -0.53681014     2.20845687
H      0.03563295     0.33340421    -4.59380468
      12
Molecule       5467 -1334.05250062   OC1=C(NC=C1)C#N
O      0.09597745     1.35473848     0.11250972
C      0.05806265     0.00811113     0.04485896
C      0.03049744    -0.78736309    -1.10007181
N     -0.00413354    -2.10829105    -0.66964451
C      0.00109174    -2.14020457     0.68710732
C      0.03930504    -0.84607098     1.16900461
C      0.03536616    -0.38908260    -2.44446003
N      0.04122944    -0.01287054    -3.54400120
H      0.10209074     1.72069625    -0.78028896
H     -0.02901494    -2.90497744    -1.28138748
H     -0.02259524    -3.07793937     1.21871244
H      0.05253339    -0.53977045     2.20201293
      12
Molecule       5468 -1308.51161021   OC1=C(NC=N1)C#C
O      0.12647485     1.37015264     0.05241493
C      0.08147038     0.02899223    -0.00628703
C      0.01774156    -0.73781019    -1.15912012
N     -0.00759884    -2.04710491    -0.67023744
C      0.03992995    -1.98847879     0.67675729
N      0.09476495    -0.74132809     1.11280866
C     -0.01812631    -0.41399508    -2.52165751
C     -0.04970202    -0.15278006    -3.69865615
H      0.16563612     1.60110683     0.98897970
H     -0.05348719    -2.87303700    -1.24304931
H      0.03277159    -2.87011706     1.29912389
H     -0.07680675     0.09413124    -4.73059284
      11
Molecule       5469 -1224.48683729   OC1=C(NC=N1)C#N
O      0.12444659     1.35866173     0.00910176
C      0.08093117     0.02315157    -0.02491627
C      0.01538213    -0.76440390    -1.16426960
N     -0.00826232    -2.06849596    -0.66539359
C      0.04237374    -1.98802116     0.67837310
N      0.09704963    -0.73539145     1.10004861
C     -0.02355603    -0.45394016    -2.53216463
N     -0.05657663    -0.21786338    -3.66757715
H      0.16570089     1.61580228     0.93936031
H     -0.05486269    -2.90419431    -1.22486328
H      0.03736711    -2.86109646     1.31284850
      11
Molecule       5470 -1235.27749012   OC1=C(OC=N1)C#C
O      0.12666064     1.37218988     0.07117881
C      0.07993986     0.03756256    -0.00868091
C      0.01588818    -0.72816706    -1.14373231
O     -0.01249079    -2.04855563    -0.70277158
C      0.03558657    -1.96812899     0.62972014
N      0.09185622    -0.76152291     1.10882406
C     -0.02171564    -0.45012496    -2.51161264
C     -0.05369360    -0.19831171    -3.68977647
H      0.16618487     1.59819426     1.00900258
H      0.02380210    -2.89630212     1.17948394
H     -0.08166513     0.02833639    -4.72664268
      10
Molecule       5471 -1149.52894869   OC1=C(OC=N1)C#N
O      0.12893435     1.36513126     0.04243056
C      0.08106803     0.03697429    -0.02094456
C      0.01320997    -0.74468460    -1.14535129
O     -0.01575054    -2.05897867    -0.70282919
C      0.03606064    -1.96712048     0.62803939
N      0.09470871    -0.75727589     1.09899038
C     -0.02767859    -0.47376478    -2.51962129
N     -0.06075030    -0.23137719    -3.65290625
H      0.17145152     1.61206772     0.97556338
H      0.02464805    -2.89161060     1.18412608
      15
Molecule       5472 -1583.72659566   CC1=C(NC=C1)C=O
C      0.00801044     1.53758406     0.07794318
C      0.02829901     0.03922509     0.02936080
C     -0.03919537    -0.76868559    -1.10815002
N      0.01112801    -2.08260870    -0.69204368
C      0.10724759    -2.13366615     0.65685952
C      0.12057002    -0.83458193     1.13846949
C     -0.14329870    -0.48327240    -2.51818442
O     -0.19015797    -1.34817610    -3.37783731
H      0.91865586     1.93082267     0.54359582
H     -0.07119663     1.98017886    -0.91761267
H     -0.83794849     1.90285319     0.67094165
H     -0.02284774    -2.84828059    -1.34579191
H      0.15926167    -3.07493272     1.18169716
H      0.18938654    -0.54887495     2.17745323
H     -0.17928075     0.59267878    -2.78415566
      14
Molecule       5473 -1471.18779247   CC1=C(NC=N1)C=O
C      0.02458256     1.51899894     0.10855570
C      0.04799159     0.03002778     0.00126276
C     -0.03735682    -0.76379790    -1.13634319
N      0.03341418    -2.06575637    -0.67274955
C      0.15339380    -2.00603904     0.66766269
N      0.16603159    -0.76006271     1.11234996
C     -0.17106948    -0.49784805    -2.54929815
O     -0.22800550    -1.37528698    -3.39256677
H      0.94245545     1.88313535     0.58145333
H     -0.07261491     1.99657661    -0.86893168
H     -0.81094985     1.84447005     0.73681491
H     -0.00338691    -2.87194143    -1.27696788
H      0.22888504    -2.88894576     1.28541213
H     -0.21974687     0.57469478    -2.82584017
      14
Molecule       5474 -1506.48645512   CC1=C(OC=C1)C=O
C     -0.01145201     1.53697341     0.07285216
C      0.01339129     0.04081161     0.02044540
C     -0.00075702    -0.77481148    -1.09095219
O      0.03203332    -2.08978087    -0.70833510
C      0.06673620    -2.10510951     0.63479611
C      0.05755129    -0.84067590     1.14316254
C     -0.04229000    -0.47874660    -2.51108805
O     -0.05067907    -1.30084891    -3.40135586
H      0.87636621     1.92330698     0.58537274
H     -0.04505703     1.98492128    -0.92185138
H     -0.88452943     1.89246624     0.63098114
H      0.09557528    -3.08103717     1.09314844
H      0.07942720    -0.56606371     2.18654287
H     -0.06693154     0.61087824    -2.72796574
      13
Molecule       5475 -1395.11230950   CC1=C(OC=N1)C=O
C     -0.00718032     1.51992844     0.12231272
C      0.01721580     0.03534290    -0.00100799
C     -0.00442100    -0.76162937    -1.11781286
O      0.03475084    -2.07035758    -0.69224863
C      0.07718503    -1.98245430     0.64204817
N      0.06986895    -0.77620304     1.12093642
C     -0.05695444    -0.47975814    -2.54133877
O     -0.07008929    -1.31256969    -3.41943272
H      0.88479900     1.87005594     0.65174453
H     -0.04881277     2.01064399    -0.85181464
H     -0.87499676     1.83629628     0.70995369
H      0.11316325    -2.91118237     1.19123157
H     -0.08521639     0.60786126    -2.76561197
      14
Molecule       5476 -1463.76247292   NC1=C(NC=C1)C=O
N      0.04841947     1.42354065     0.14900929
C      0.03283038     0.03946539     0.04205015
C     -1.09777501    -0.79257968     0.01674567
N     -0.63368740    -2.10040783    -0.02108756
C      0.71483134    -2.11079983    -0.02102004
C      1.17147616    -0.80307877     0.01785671
C     -2.50460863    -0.53409818     0.02304883
O     -3.36129528    -1.40679892    -0.00555834
H      0.88364144     1.85746293    -0.21624341
H     -0.78065361     1.89138785    -0.18640067
H     -1.26612908    -2.88290207    -0.04575361
H      1.27104925    -3.03497582    -0.04990064
H      2.20442473    -0.49057078     0.03236037
H     -2.78765534     0.54134352     0.05708975
      13
Molecule       5477 -1354.29470107   NC1=C(NC=N1)C=O
N      0.09114013     1.39372624     0.13608775
C      0.00337636     0.02644762     0.04250657
C     -1.13475798    -0.78705106     0.01452447
N     -0.62111339    -2.08270800    -0.02010042
C      0.71630583    -1.98889132    -0.00974413
N      1.13788945    -0.73265042     0.02575366
C     -2.54564964    -0.55220605     0.01920359
O     -3.38442173    -1.44053472    -0.01151218
H      0.99789656     1.75653072    -0.11896661
H     -0.67912471     1.92822381    -0.23324087
H     -1.20547039    -2.90299297    -0.04661489
H      1.36312043    -2.85360490    -0.03181609
H     -2.84317198     0.51857078     0.05468836
      13
Molecule       5478 -1387.25400842   NC1=C(OC=C1)C=O
N      0.04222202     1.40781449     0.14919953
C      0.01777616     0.03327318     0.04158446
C     -1.08553578    -0.80974597     0.01350753
O     -0.65158555    -2.11932111    -0.02650078
C      0.68611443    -2.08966223    -0.02630936
C      1.16743899    -0.81591529     0.01471270
C     -2.49449805    -0.53243056     0.01408544
O     -3.39452700    -1.34781265    -0.01551659
H      0.87177447     1.85398841    -0.21140463
H     -0.80046330     1.89321805    -0.11776312
H      1.17942251    -3.04871012    -0.05790683
H      2.20310129    -0.51396922     0.03036234
H     -2.71301366     0.56216853     0.04506844
      12
Molecule       5479 -1278.59760632   NC1=C(OC=N1)C=O
N      0.08729155     1.38156737     0.13331268
C     -0.01226897     0.02460289     0.04228182
C     -1.12242547    -0.80203609     0.01148426
O     -0.63501886    -2.10312447    -0.02442034
C      0.68692582    -1.96710633    -0.01393140
N      1.13352653    -0.74679780     0.02372638
C     -2.53575554    -0.55259806     0.00960997
O     -3.41668611    -1.38716313    -0.02360226
H      0.98947910     1.75731227    -0.11458731
H     -0.70108932     1.93680991    -0.15568025
H      1.27483572    -2.87244533    -0.03942185
H     -2.77157617     0.53759234     0.04362989
      13
Molecule       5480 -1397.01680074   OC1=C(NC=C1)C=O
O      0.11134785     1.38828877    -0.04525804
C      0.07556512     0.03555199     0.00921099
C      0.02390651    -0.77539166    -1.12646641
N      0.00001728    -2.08202976    -0.66947874
C      0.03384117    -2.10649080     0.67953756
C      0.08201951    -0.80050207     1.14763771
C     -0.00468112    -0.49110310    -2.53429188
O     -0.05046872    -1.35974126    -3.39254039
H      0.14426814     1.73718252     0.85081503
H     -0.03770189    -2.86028027    -1.30738551
H      0.02233718    -3.03592503     1.22696905
H      0.11718258    -0.49461917     2.18230576
H      0.01833276     0.58546078    -2.79510597
      12
Molecule       5481 -1289.21883159   OC1=C(NC=N1)C=O
O      0.11402769     1.36255426     0.02293324
C      0.07808495     0.02463448    -0.01650796
C      0.02312458    -0.76459758    -1.16080424
N      0.00466271    -2.06182622    -0.65698339
C      0.04686088    -1.98427885     0.68217683
N      0.09253694    -0.72736656     1.11097592
C     -0.01256562    -0.50288708    -2.57303217
O     -0.06124971    -1.38591065    -3.41389874
H      0.14864059     1.61221696     0.95603215
H     -0.03419595    -2.87780402    -1.24750721
H      0.04343906    -2.85492911     1.32055480
H      0.00657641     0.56976610    -2.84965100
      11
Molecule       5482 -1212.04395203   OC1=C(OC=N1)C=O
O      0.11510817     1.35337170     0.00687957
C      0.07726809     0.02145150    -0.03426626
C      0.02083541    -0.78166077    -1.14989817
O     -0.00015166    -2.08215929    -0.67235330
C      0.04390233    -1.96341857     0.65209378
N      0.09140439    -0.74256443     1.10490184
C     -0.01532381    -0.50812551    -2.56719183
O     -0.06529365    -1.34383313    -3.44399918
H      0.15091828     1.61331322     0.93700190
H      0.03670952    -2.87461266     1.23053636
H      0.00780124     0.58036841    -2.78670220
      15
Molecule       5483 -1582.81670693   CC1=CC=CN1C=O
C     -0.02866819     1.50643255     0.04823850
C     -0.01052257     0.01523728    -0.03884348
C     -0.02831363    -0.79920729    -1.13398607
C      0.00221866    -2.16438675    -0.68606491
C      0.03771432    -2.15128182     0.67311802
N      0.03049932    -0.82016505     1.08789619
C      0.05970005    -0.41991038     2.41725437
O      0.09439717    -1.18052810     3.35063725
H      0.86247580     1.91247424     0.54154110
H     -0.05968216     1.91876887    -0.96283705
H     -0.90468515     1.88836150     0.58592959
H     -0.05988821    -0.46000661    -2.15879860
H     -0.00209664    -3.04496935    -1.30996545
H      0.06782641    -2.93216382     1.41322964
H      0.04736127     0.67725540     2.52518443
      14
Molecule       5484 -1467.71766511   CC1=CN=CN1C=O
C     -0.02705837     1.51518223     0.05037510
C     -0.01146867     0.02657442    -0.03243265
C     -0.03064570    -0.81863552    -1.09962836
N     -0.00372920    -2.15024581    -0.70115033
C      0.03139926    -2.12176478     0.59648479
N      0.02923719    -0.82127743     1.08533959
C      0.06182178    -0.46502248     2.43319627
O      0.09587932    -1.26054861     3.33364977
H      0.86625129     1.91722092     0.54261502
H     -0.05894270     1.92658213    -0.96097920
H     -0.90223492     1.89605395     0.58977476
H     -0.06246566    -0.55041544    -2.14506192
H      0.05992819    -2.96307805     1.27042035
H      0.05261701     0.62822768     2.57925560
      14
Molecule       5485 -1469.78217126   CC1=NC=CN1C=O
C     -0.02922426     1.48993017     0.01950313
C     -0.01194326    -0.00189313    -0.02903784
N     -0.03357765    -0.71868395    -1.11721900
C     -0.00542513    -2.04743199    -0.70704334
C      0.03378436    -2.13779463     0.64544271
N      0.03001872    -0.81990754     1.10270346
C      0.06263223    -0.42529290     2.43842344
O      0.09807651    -1.19389742     3.36207067
H      0.86474290     1.89941276     0.50257806
H     -0.06289011     1.85383081    -1.00796317
H     -0.90434352     1.87729334     0.55272347
H     -0.01564002    -2.85038783    -1.42770128
H      0.06364366    -2.95776099     1.34108693
H      0.05195157     0.67152306     2.55072410
      14
Molecule       5486 -1461.23235474   NC1=CC=CN1C=O
N      0.11204171     1.40487677     0.12191002
C     -0.03145266     0.00985110     0.02750481
C     -1.12411513    -0.80882584     0.05509225
C     -0.65299370    -2.16667193    -0.00248249
C      0.70454296    -2.13984296    -0.07592373
N      1.10707707    -0.80395491    -0.03997404
C      2.42712651    -0.37184405     0.01668853
O      3.37702864    -1.10982392    -0.05512544
H      0.35784374     1.84093699    -0.76195495
H     -0.74426982     1.82926429     0.45530553
H     -2.15229150    -0.48228370     0.09701652
H     -1.26714837    -3.05422184    -0.00474977
H      1.45117238    -2.91166770    -0.14384575
H      2.49527620     0.71987512     0.14385499
      13
Molecule       5487 -1345.77312248   NC1=CN=CN1C=O
N      0.12146828     1.41428143     0.11747418
C     -0.02398540     0.02273963     0.02460250
C     -1.08959826    -0.82635398     0.05320617
N     -0.66983050    -2.15116254     0.00909670
C      0.62661108    -2.11141741    -0.05725427
N      1.10469981    -0.80724113    -0.03838916
C      2.44398386    -0.41624425     0.01106779
O      3.36365869    -1.18769479    -0.05864040
H      0.34088192     1.85341350    -0.77176217
H     -0.71982351     1.84186197     0.48369073
H     -2.13705931    -0.57035382     0.10380901
H      1.30584730    -2.94625336    -0.12124716
H      2.54751675     0.67403449     0.13052470
      13
Molecule       5488 -1351.42635529   NC1=NC=CN1C=O
N      0.03149400     1.36831159     0.15931098
C     -0.03366813    -0.01421766     0.06305711
N     -1.11276210    -0.73690053     0.14024904
C     -0.67487201    -2.05997784     0.07615693
C      0.67049874    -2.13125690    -0.05549813
N      1.11304980    -0.79924136    -0.04974480
C      2.43670298    -0.37342235    -0.03553792
O      3.37883369    -1.11471079    -0.13381213
H      0.51895026     1.82265800    -0.60337385
H     -0.90455141     1.74443398     0.24856643
H     -1.38145562    -2.87433260     0.11838320
H      1.37502325    -2.93812489    -0.14820663
H      2.51959918     0.71950492     0.08674465
      13
Molecule       5489 -1395.65887025   OC1=CC=CN1C=O
O      0.11269847     1.33518543     0.20632479
C      0.07509946     0.00004971    -0.01302409
C      0.06690232    -0.76686358    -1.13872511
C      0.01937038    -2.14007640    -0.69847168
C      0.00070452    -2.15787509     0.65943340
N      0.03502132    -0.82923519     1.10262249
C      0.02961857    -0.41898394     2.43236907
O     -0.00606486    -1.18321812     3.36223821
H      0.13708057     1.78430583    -0.64429980
H      0.09137838    -0.40890472    -2.15636070
H      0.00166802    -3.00719219    -1.34069657
H     -0.03301007    -2.95059856     1.38547137
H      0.06144552     0.67703048     2.52777485
      12
Molecule       5490 -1287.84333083   OC1=NC=CN1C=O
O      0.11516087     1.31035655     0.16442903
C      0.07854275    -0.01851475     0.00522531
N      0.07892852    -0.67714389    -1.10839400
C      0.03218415    -2.02068135    -0.71916022
C      0.00398204    -2.14590257     0.62888400
N      0.03428635    -0.83082490     1.12388466
C      0.02214349    -0.43102082     2.46015405
O     -0.01587725    -1.20503479     3.37893873
H      0.14237122     1.69168663    -0.72340740
H      0.02224783    -2.80520326    -1.45914503
H     -0.03307847    -2.98052727     1.30561617
H      0.05434763     0.66499298     2.56228273
      15
Molecule       5491 -1603.34191415   CC1=CNC=C1C#C
C     -0.03620271     1.51053050     0.03137619
C     -0.01158257     0.01468738     0.00257593
C     -0.02766297    -0.79838211    -1.10288536
N      0.00619488    -2.10838627    -0.68058427
C      0.04373764    -2.15630863     0.68124725
C      0.03427531    -0.85365354     1.15101538
C      0.06406438    -0.44725569     2.50457810
C      0.08875023    -0.07239262     3.65009992
H      0.84996400     1.91693744     0.53175274
H     -0.07055783     1.92398223    -0.98054661
H     -0.90735353     1.88708980     0.57922325
H     -0.06014996    -0.55253967    -2.15233978
H      0.00273442    -2.91091010    -1.28472013
H      0.07421570    -3.09028821     1.21760740
H      0.11061998     0.24976711     4.66098199
      14
Molecule       5492 -1521.59186306   CC1=CNC=C1C#N
C     -0.03417630     1.49800829     0.05984987
C     -0.01018749     0.00213882     0.02228463
C     -0.02635982    -0.80680532    -1.08544824
N      0.00740721    -2.12038341    -0.67017456
C      0.04532717    -2.18090981     0.68665625
C      0.03517742    -0.87917366     1.15824048
C      0.06481462    -0.48947757     2.51856325
N      0.08871683    -0.14868931     3.62624972
H      0.85588192     1.90104924     0.55521951
H     -0.07472561     1.91416048    -0.95020200
H     -0.90247387     1.87119344     0.61367547
H     -0.05904390    -0.55546029    -2.13328552
H      0.00445318    -2.91925623    -1.28017165
H      0.07581852    -3.11679911     1.21930983
      14
Molecule       5493 -1530.32240230   CC1=COC=C1C#C
C     -0.03550432     1.49668104     0.05769808
C     -0.01141378     0.00305262     0.01967132
C     -0.02450622    -0.81194608    -1.06429790
O      0.00660614    -2.12593928    -0.69558754
C      0.04027154    -2.15514906     0.65337917
C      0.03206826    -0.88723151     1.16499396
C      0.05952426    -0.51096778     2.52678100
C      0.08222549    -0.15935377     3.67865961
H      0.85154788     1.89485841     0.56217989
H     -0.06960915     1.91639017    -0.95104308
H     -0.90710727     1.86523187     0.60938184
H     -0.05394716    -0.62479938    -2.12509334
H      0.06777739    -3.12827956     1.11428354
H      0.10278647     0.13987078     4.69699493
      13
Molecule       5494 -1446.90694108   CC1=COC=C1C#N
C     -0.03455882     1.50143430     0.05967835
C     -0.01140148     0.00755041     0.02339906
C     -0.02823730    -0.81105648    -1.05790654
O      0.00348147    -2.12581664    -0.68523643
C      0.04137765    -2.15810488     0.65752668
C      0.03514791    -0.88743765     1.16171360
C      0.06738088    -0.51962610     2.52863920
N      0.09334292    -0.19436142     3.63997755
H      0.85565396     1.89993328     0.55767788
H     -0.07308170     1.91660137    -0.95032242
H     -0.90414658     1.87126226     0.61310163
H     -0.06095492    -0.62733951    -2.11882043
H      0.06994870    -3.12939410     1.12228413
      14
Molecule       5495 -1481.57558422   NC1=CNC=C1C#C
N      0.06794891     1.38479183     0.16529798
C      0.01507369    -0.00926650     0.05136704
C     -1.09420469    -0.82310173     0.03363947
N     -0.64997721    -2.13372522    -0.01842086
C      0.70610828    -2.17290795    -0.03029735
C      1.17115507    -0.86574666     0.00753920
C      2.51055950    -0.42242967    -0.00537536
C      3.63652006     0.01071281    -0.02674192
H      0.96537886     1.74936469    -0.12952388
H     -0.67571944     1.85971962    -0.32845262
H     -2.14507855    -0.58853298     0.06188174
H     -1.24846062    -2.93951613    -0.03960053
H      1.25154973    -3.10086486    -0.07248103
H      4.63450662     0.37156200    -0.03091409
      13
Molecule       5496 -1399.83682830   NC1=CNC=C1C#N
N      0.05219985     1.38944304     0.16596035
C      0.01193901     0.00063054     0.04896321
C     -1.08982940    -0.82421575     0.02883495
N     -0.63541429    -2.13224264    -0.01754132
C      0.71589232    -2.16742658    -0.02712976
C      1.16742320    -0.85481973     0.01066436
C      2.50795152    -0.41240267    -0.00225784
N      3.59260855    -0.00126331    -0.02058659
H      0.92258917     1.79005867    -0.15833964
H     -0.73333424     1.86237423    -0.25830227
H     -2.14228203    -0.59766630     0.05339793
H     -1.22976667    -2.94192712    -0.03959722
H      1.26938992    -3.09047089    -0.06618020
      13
Molecule       5497 -1408.59999803   NC1=COC=C1C#C
N      0.07927977     1.38317223     0.15912966
C      0.01363949    -0.00292110     0.04457426
C     -1.06993165    -0.82716361     0.02162165
O     -0.66707474    -2.14084798    -0.02620409
C      0.67477017    -2.14885313    -0.03348704
C      1.17228328    -0.87423340     0.00565230
C      2.51842067    -0.45149518    -0.00156253
C      3.64949596    -0.03518730    -0.01701511
H      0.95188607     1.75959585    -0.18779859
H     -0.70718033     1.87161493    -0.24531222
H     -2.13278277    -0.66035004     0.03898909
H      1.15529831    -3.11212126    -0.07358943
H      4.65343929     0.30997504    -0.01951509
      12
Molecule       5498 -1325.14437620   NC1=COC=C1C#N
N      0.06361748     1.38874249     0.15918074
C      0.01314600     0.00683451     0.04111370
C     -1.06296457    -0.82888168     0.01484140
O     -0.64743664    -2.13988353    -0.02712854
C      0.68820654    -2.14323100    -0.03103618
C      1.17113823    -0.86248245     0.00875587
C      2.52016853    -0.44207536     0.00496616
N      3.61004628    -0.04824133    -0.00630452
H      0.91297419     1.79957969    -0.20379380
H     -0.75184092     1.87231523    -0.18828137
H     -2.12704191    -0.67213097     0.02870905
H      1.17843300    -3.10172867    -0.06766649
      13
Molecule       5499 -1416.42127605   OC1=CNC=C1C#C
O      0.08935219     1.32108088     0.06425370
C      0.05482434    -0.03336105     0.01986011
C      0.02697679    -0.80257330    -1.11536330
N     -0.00352587    -2.12393614    -0.70297004
C      0.00457039    -2.20561800     0.65239071
C      0.04111836    -0.91249804     1.15516021
C      0.06233177    -0.46918348     2.49321444
C      0.08214805    -0.00234548     3.60598653
H      0.10277814     1.57918286     0.99461718
H      0.02615409    -0.52850910    -2.15579726
H     -0.02796942    -2.91258510    -1.32396970
H     -0.01552842    -3.15089511     1.16829491
H      0.09852562     0.37879235     4.59655087
      12
Molecule       5500 -1333.71176298   OC1=CNC=C1C#N
O      0.09158837     1.33278974     0.00832139
C      0.05587901    -0.01960927     0.00456234
C      0.02401462    -0.81252398    -1.11458371
N     -0.00626523    -2.12612669    -0.67923647
C      0.00516338    -2.18947829     0.67235142
C      0.04425562    -0.88569346     1.14909873
C      0.06911702    -0.43906577     2.48697524
N      0.09129330     0.00262964     3.55951011
H      0.10857220     1.64148601     0.92202537
H      0.02054547    -0.55607827    -2.15930005
H     -0.03321622    -2.92515795    -1.28796685
H     -0.01430293    -3.12444351     1.20629127
      15
Molecule       5501 -1579.47459150   CC1=CNC=C1C=O
C     -0.02785305     1.50254432     0.04315181
C     -0.00856494     0.00304770     0.02893804
C     -0.02681224    -0.79687054    -1.08490522
N      0.00088958    -2.11619167    -0.67379813
C      0.03616673    -2.18044979     0.67915435
C      0.03165585    -0.88100392     1.16459641
C      0.06299782    -0.52826650     2.57653905
O      0.09649713    -1.32486515     3.49352021
H      0.85776887     1.91791118     0.53687118
H     -0.05363500     1.89949848    -0.97559226
H     -0.90340847     1.89493333     0.57243984
H     -0.05673899    -0.54336267    -2.13275755
H     -0.00431936    -2.91108911    -1.28976284
H      0.06200963    -3.11557930     1.21392203
H      0.05423067     0.56585402     2.78243643
      14
Molecule       5502 -1504.69805313   CC1=COC=C1C=O
C     -0.02748577     1.50747936     0.03869576
C     -0.00980901     0.00995771     0.02833131
C     -0.02812170    -0.80225522    -1.05770843
O     -0.00271834    -2.12142639    -0.68760926
C      0.03252946    -2.15238443     0.65388259
C      0.03055522    -0.88356189     1.16789698
C      0.06338422    -0.54718458     2.59075519
O      0.09689328    -1.36002462     3.48947397
H      0.86307455     1.91823594     0.52676326
H     -0.06057581     1.90265331    -0.97994320
H     -0.89909668     1.89710135     0.57580641
H     -0.05788390    -0.61791062    -2.11887905
H      0.05626746    -3.12350029     1.11972081
H      0.05553320     0.54294791     2.81154742
      14
Molecule       5503 -1457.34054102   NC1=CNC=C1C=O
N      0.05038625     1.40520658     0.14982023
C      0.02986219     0.00895981     0.03416761
C     -1.07791057    -0.80666524     0.02033162
N     -0.62940982    -2.12019535    -0.01768831
C      0.71823741    -2.15836531    -0.03735814
C      1.18650196    -0.84860443    -0.00111499
C      2.58663433    -0.47046434     0.02036243
O      3.52256889    -1.24565424    -0.02320533
H      0.78778022     1.84176329    -0.38691756
H     -0.83443740     1.83370207    -0.08742593
H     -2.13014057    -0.57574780     0.03959847
H     -1.22976552    -2.92623585    -0.03576549
H      1.27422786    -3.08043655    -0.07146565
H      2.77355390     0.62641702     0.08832974
      13
Molecule       5504 -1382.52070450   NC1=COC=C1C=O
N      0.05647220     1.40650106     0.14463163
C      0.02649965     0.01529781     0.02643912
C     -1.05512548    -0.81196763     0.00719222
O     -0.64663751    -2.12742584    -0.02636254
C      0.68846813    -2.13111466    -0.03992665
C      1.18542067    -0.85349310    -0.00392840
C      2.59806458    -0.49148896     0.02635469
O      3.51533661    -1.28342511    -0.02176724
H      0.77359142     1.84647940    -0.41632180
H     -0.83620045     1.84360389    -0.04138645
H     -2.11914301    -0.65070144     0.02317009
H      1.17783996    -3.09048519    -0.07075643
H      2.79926610     0.60056046     0.10703067
      13
Molecule       5505 -1391.03036041   OC1=CNC=C1C=O
O      0.11197969     1.35027082     0.17660486
C      0.07517245    -0.00284877     0.05091607
C      0.06764947    -0.76890754    -1.08960781
N      0.02479085    -2.09466084    -0.67948518
C      0.00598775    -2.17425512     0.66906036
C      0.03617237    -0.88253913     1.18082387
C      0.02874364    -0.52589864     2.59137377
O     -0.00560253    -1.32757818     3.50447547
H      0.13421624     1.75091634    -0.69792374
H      0.08822231    -0.50168909    -2.13311351
H      0.01009625    -2.88217485    -1.30392394
H     -0.02714938    -3.11444144     1.19397945
H      0.05692164     0.56595725     2.79185794
      15
Molecule       5506 -1599.04096425   CN1C=CC=C1C#C
C     -0.00632180     1.42752873     0.06018670
N     -0.02907799    -0.02089983     0.01823056
C     -0.02188607    -0.78480717    -1.11377864
C      0.02799295    -2.11582022    -0.75220334
C      0.05710036    -2.16374648     0.65849226
C      0.02422321    -0.85567584     1.12422633
C      0.03156266    -0.35529139     2.44017137
C      0.03685061     0.08101684     3.56485259
H      1.01473493     1.81078935     0.16542939
H     -0.43798012     1.81985109    -0.86269587
H     -0.59686671     1.78085987     0.90752189
H     -0.05460407    -0.31823142    -2.08593899
H      0.03225577    -2.95484446    -1.43036114
H      0.08787778    -3.04065215     1.28573140
H      0.04324159     0.45262916     4.55914331
      14
Molecule       5507 -1515.78928300   CN1C=CC=C1C#N
C     -0.00637572     1.43574113     0.05658477
N     -0.02895962    -0.01567609     0.01663913
C     -0.00255766    -0.78507006    -1.10722960
C      0.04114407    -2.11705853    -0.74073049
C      0.04594664    -2.16215002     0.66787433
C      0.00502957    -0.85051211     1.12044105
C     -0.01292372    -0.34246574     2.43595871
N     -0.02955018     0.09210692     3.51155700
H      1.01181709     1.81407245     0.19401134
H     -0.40722739     1.82367262    -0.88127604
H     -0.62565300     1.79356425     0.88139319
H     -0.01769578    -0.32384397    -2.08236511
H      0.05735590    -2.95793060    -1.41588771
H      0.06571880    -3.03587151     1.29970722
      14
Molecule       5508 -1484.41757460   CN1C=CN=C1C#C
C      0.00202004     1.44314340     0.03301329
N      0.01491624    -0.00735009    -0.00008774
C      0.03631305    -0.79468517    -1.12162057
C      0.04659233    -2.09317674    -0.67209211
N      0.03203104    -2.13155529     0.69201674
C      0.01283497    -0.86376369     1.07932029
C     -0.00757079    -0.40020728     2.41481359
C     -0.02489467     0.01076544     3.54682106
H      0.90616373     1.84852891    -0.43096058
H     -0.87378333     1.83209274    -0.49455098
H     -0.03784569     1.76661049     1.07342786
H      0.04210697    -0.36575554    -2.11043527
H      0.06320248    -2.99795774    -1.26052776
H     -0.03976054     0.35477686     4.55123316
      13
Molecule       5509 -1399.45844009   CN1C=CN=C1C#N
C      0.01230449     1.45048413     0.03241763
N      0.01891131    -0.00342607     0.00100530
C      0.07747809    -0.79560900    -1.11180902
C      0.05911476    -2.09591921    -0.65875152
N     -0.00915423    -2.12898326     0.70167724
C     -0.03225989    -0.85991103     1.07495730
C     -0.10094845    -0.38495759     2.41018131
N     -0.15632360     0.04686253     3.48352325
H      0.92580173     1.84535298    -0.41999453
H     -0.85443570     1.83915458    -0.50866656
H     -0.04055261     1.78135019     1.07009280
H      0.12580532    -0.37179030    -2.10171826
H      0.09160266    -3.00255147    -1.24315527
      14
Molecule       5510 -1486.01144866   CN1C=NC=C1C#C
C     -0.03855668     1.43490022     0.07073606
N     -0.01999408    -0.01394452     0.02827850
C     -0.05701931    -0.80513247    -1.07545492
N     -0.02608087    -2.08931117    -0.78115198
C      0.03410752    -2.14035373     0.58121944
C      0.03987302    -0.86772756     1.12353848
C      0.09127230    -0.40431823     2.44999189
C      0.13509740     0.00183501     3.58431040
H      0.86556423     1.81888593     0.55098060
H     -0.08828811     1.81512930    -0.95091558
H     -0.90805147     1.79393847     0.62804314
H     -0.10634614    -0.38515661    -2.06977527
H      0.07078857    -3.07498537     1.11943637
H      0.17405038     0.34689602     4.58764765
      13
Molecule       5511 -1401.58757971   CN1C=NC=C1C#N
C     -0.03272154     1.44344875     0.06522004
N     -0.01130608    -0.00874067     0.02944808
C     -0.02921760    -0.80662201    -1.06659910
N      0.00060309    -2.09127656    -0.76510245
C      0.04009816    -2.13878823     0.59454339
C      0.03432921    -0.86105545     1.12355093
C      0.06436807    -0.39095686     2.45153850
N      0.08829951     0.01143277     3.53876478
H      0.86909984     1.82958521     0.54727925
H     -0.07786409     1.81618830    -0.95892765
H     -0.90703278     1.80105722     0.61504171
H     -0.06458745    -0.39383934    -2.06435609
H      0.07077889    -3.06990054     1.13911027
      15
Molecule       5512 -1574.38988227   CN1C=CC=C1C=O
C     -0.02794743     1.43904818     0.03384307
N     -0.00841285    -0.01320057     0.01537072
C     -0.02659007    -0.77210888    -1.11313544
C      0.00010299    -2.11238433    -0.75958021
C      0.03614451    -2.16443792     0.64299654
C      0.03081919    -0.85620363     1.11826350
C      0.05899066    -0.38938313     2.48910540
O      0.09328762    -1.11738172     3.46160994
H      0.86696593     1.84077826     0.51775686
H     -0.05604933     1.79910920    -0.99571263
H     -0.91073808     1.81658482     0.55792091
H     -0.05727659    -0.30352227    -2.08511006
H     -0.00609065    -2.94408415    -1.44666897
H      0.06375812    -3.03754075     1.27589472
H      0.04723701     0.71720242     2.61415676
      14
Molecule       5513 -1456.53670139   CN1C=CN=C1C=O
C     -0.02786418     1.45049246     0.03564345
N     -0.00853421    -0.00547783     0.01660569
C     -0.02943059    -0.77875491    -1.10674417
C      0.00149919    -2.08880845    -0.67076295
N      0.04018250    -2.13707702     0.68337607
C      0.03378497    -0.87340002     1.09061024
C      0.06684517    -0.41131029     2.47906441
O      0.10412950    -1.13244535     3.44752404
H      0.87372148     1.84851824     0.50824796
H     -0.06904948     1.81122124    -0.99283361
H     -0.90485557     1.82366202     0.57050789
H     -0.06354047    -0.34085025    -2.09154361
H     -0.00280410    -2.98483216    -1.27322228
H      0.05480119     0.69640176     2.59167205
      14
Molecule       5514 -1460.11413287   CN1C=NC=C1C=O
C     -0.02628651     1.44521926     0.03632718
N     -0.00911600    -0.00722676     0.02498597
C     -0.02933373    -0.79317385    -1.07732541
N     -0.00615556    -2.08462971    -0.79038308
C      0.03095228    -2.13896734     0.56723195
C      0.03047562    -0.86722227     1.11856777
C      0.06247875    -0.44082575     2.50502537
O      0.09658670    -1.20050715     3.45026701
H      0.87169097     1.84367052     0.51639488
H     -0.05737423     1.79980088    -0.99528542
H     -0.90738430     1.82231894     0.56270322
H     -0.06106859    -0.37118415    -2.07205984
H      0.05666582    -3.07271902     1.10787830
H      0.05314259     0.66168756     2.66291405
      16
Molecule       5515 -1566.24480936   CN=C1OC=CN1C
C     -0.06862410     1.39809438     0.04123643
N     -0.01233007    -0.05209558    -0.00431794
C      0.58673629    -0.65184912     0.93394489
O      1.21476432    -0.07472461     2.02256913
C      1.74511984    -1.09213425     2.79706999
C      1.46856083    -2.27249113     2.23376937
N      0.74241150    -2.02081911     1.07324058
C      0.23928568    -2.98367913     0.12117822
H      0.92983048     1.85919946     0.04044259
H     -0.60572828     1.76101136    -0.83909727
H     -0.59325280     1.77154646     0.93283928
H      2.27036551    -0.80180220     3.68882873
H      1.71508144    -3.27271445     2.54689635
H     -0.40545040    -3.72071418     0.61186982
H     -0.34225571    -2.42963959    -0.61673053
H      1.05546929    -3.50929860    -0.38805827
      17
Molecule       5516 -1692.81221424   CC1=C(CO)NC=C1
C     -0.12545843     1.54530836     0.07713530
C     -0.01988582     0.05008719     0.01750140
C      0.06474738    -0.73490113    -1.11652711
C      0.10708416    -0.39907260    -2.56840620
O     -0.54227419    -1.45162486    -3.28521180
N      0.18566484    -2.04412494    -0.71779096
C      0.15289484    -2.12016902     0.64856751
C      0.03984807    -0.83869903     1.13343801
H      0.84283267     2.02422168     0.27153111
H     -0.50797618     1.96311755    -0.85989358
H     -0.80338517     1.86071853     0.87737133
H     -0.38562700     0.57003711    -2.73623083
H      1.14725095    -0.29541433    -2.92232410
H     -0.35330337    -1.33298027    -4.22081097
H      0.14575975    -2.81269629    -1.36490720
H      0.19721445    -3.07055567     1.15587693
H     -0.00096250    -0.55626551     2.17512834
      16
Molecule       5517 -1581.87356020   CC1=C(CO)NC=N1
C     -0.13122490     1.52266470     0.11920796
C     -0.00568419     0.03849908    -0.00865623
C      0.07337081    -0.72683261    -1.14843047
C      0.10030781    -0.41513415    -2.60413754
O     -0.58267027    -1.46543201    -3.28994987
N      0.20551537    -2.02770753    -0.70713550
C      0.17683650    -1.99722027     0.65200678
N      0.06412955    -0.77151492     1.10817558
H      0.80987122     1.98161863     0.44483538
H     -0.41482920     1.98601546    -0.83059163
H     -0.88871168     1.77757767     0.86649351
H     -0.37392730     0.56198427    -2.77646515
H      1.13770063    -0.33992770    -2.97185868
H     -0.43659852    -1.34851436    -4.23360448
H      0.18419396    -2.83221871    -1.31177528
H      0.23394942    -2.89380773     1.25137102
      16
Molecule       5518 -1622.06491418   CC1=C(CO)OC=C1
C      0.18219595     1.51548059     0.00567982
C      0.09249147     0.01918354    -0.00638967
C     -0.02016590    -0.79038027    -1.10133445
C     -0.06710904    -0.52778972    -2.57263107
O      0.96321911     0.34791584    -3.02059667
O     -0.08356463    -2.10273078    -0.71570616
C     -0.01974296    -2.12346472     0.63935250
C      0.09214859    -0.86244435     1.12857466
H      0.99821147     1.85802089     0.65153458
H      0.36381883     1.89899313    -1.00031781
H     -0.73948277     1.97063550     0.38755526
H     -0.04154997    -1.49599531    -3.09371979
H     -1.00068627    -0.03026951    -2.85873460
H      1.79826357    -0.00170116    -2.69134281
H     -0.06220602    -3.09870708     1.09604028
H      0.16853645    -0.58102831     2.16805216
      15
Molecule       5519 -1511.53225876   CC1=C(CO)OC=N1
C      0.22793832     1.48564770     0.04043194
C      0.09576750     0.00145836    -0.04028902
C     -0.01994760    -0.80076892    -1.13377491
C     -0.04514391    -0.57929993    -2.61291660
O      0.86564939     0.42486424    -3.03569424
O     -0.12016254    -2.10021036    -0.69066026
C     -0.06477303    -2.00126587     0.65455661
N      0.06670693    -0.79832486     1.10370298
H      1.08649728     1.76222548     0.66099725
H      0.35905063     1.91261442    -0.95534145
H     -0.65902275     1.93226205     0.50332877
H      0.13675801    -1.54320405    -3.11102618
H     -1.02922681    -0.22831595    -2.94422287
H      1.73945081     0.17768808    -2.71378272
H     -0.13275440    -2.92236540     1.21232103
      19
Molecule       5520 -1881.72958747   CCC1=C(C)C=CN1
C      0.21534214     1.62112720    -0.14965571
C     -0.02755419     0.11172820     0.03938535
C      0.61818403    -0.46036933     1.26294524
C      0.10772915    -0.79188303     2.50499501
C     -1.31648985    -0.66953885     2.96064617
C      1.19915991    -1.26806645     3.29442247
C      2.33335088    -1.21301426     2.52361165
N      1.97260714    -0.71968527     1.29577943
H      1.28479303     1.84448199    -0.22486628
H     -0.26927518     1.98665087    -1.06104044
H     -0.17906449     2.18651884     0.69984965
H     -1.10472293    -0.07598409     0.09076720
H      0.32617330    -0.42403503    -0.85266784
H     -1.66687658    -1.59476761     3.43234172
H     -1.44405608     0.13164008     3.69944142
H     -1.99272947    -0.45127197     2.12873484
H      1.14382066    -1.61520199     4.31568901
H      3.35417409    -1.48696529     2.73670410
H      2.59647817    -0.59135547     0.51846701
      18
Molecule       5521 -1811.99257765   CCC1=C(C)C=CO1
C     -0.00764437     1.61871265     0.36373675
C     -0.02965185     0.14394911    -0.07600383
C     -1.40403253    -0.42355417    -0.18206275
C     -2.16820730    -0.87830563    -1.21809233
C     -1.80503588    -0.95335935    -2.66960725
C     -3.42151531    -1.28149016    -0.63388323
C     -3.32191666    -1.04112616     0.69564837
O     -2.10309903    -0.51927978     0.99242258
H      1.02058438     1.98307743     0.45105342
H     -0.53516135     2.24964079    -0.35817655
H     -0.49615735     1.73881955     1.33456731
H      0.46362904     0.03671443    -1.04701438
H      0.55556457    -0.45250909     0.63619935
H     -1.87414047    -1.98005223    -3.04749233
H     -2.47620251    -0.34125357    -3.28343599
H     -0.78503772    -0.60400854    -2.85025712
H     -4.27372012    -1.69589987    -1.15101665
H     -3.98949834    -1.17810601     1.53045110
      18
Molecule       5522 -1771.05323239   CCC1=C(C)N=CN1
C      0.18132160     1.46683105     0.40585633
C      0.02075847     0.01088888    -0.06938176
C     -1.39792559    -0.45761530    -0.12519323
C     -2.25622890    -0.74091827    -1.16347695
C     -2.00338251    -0.67345967    -2.63570460
N     -3.49110941    -1.12838845    -0.67663880
C     -3.38804543    -1.08079502     0.62849807
N     -2.14638075    -0.68021953     1.01977451
H      1.23632878     1.75784018     0.42349750
H     -0.35427851     2.15260226    -0.25704002
H     -0.21910839     1.60476164     1.41594177
H      0.45515435    -0.09328660    -1.06829902
H      0.60921635    -0.64899656     0.58331539
H     -0.96522063    -0.41016514    -2.85585970
H     -2.21897423    -1.63524217    -3.11315897
H     -2.64819322     0.07252531    -3.11373008
H     -4.16584824    -1.32364019     1.33762355
H     -1.82164176    -0.57811864     1.96663789
      17
Molecule       5523 -1702.15394771   CCC1=C(C)N=CO1
C     -0.35869724     1.63220757    -0.15542137
C      0.06942069     0.16555156     0.02822447
C      0.85745580    -0.37085914    -1.11431327
C      2.12726642    -0.82417944    -1.29070483
C      3.24464911    -0.95450235    -0.31053959
N      2.29343258    -1.19583310    -2.62822680
C      1.14980676    -0.95281676    -3.17236240
O      0.21826247    -0.45151919    -2.33314658
H      0.51392610     2.28490578    -0.25339591
H     -0.96835454     1.74779401    -1.05574411
H     -0.94765104     1.97256645     0.70140502
H      0.67489891     0.06236152     0.93418046
H     -0.82296230    -0.45571914     0.17979097
H      3.58519005    -1.99322167    -0.24346318
H      4.10628995    -0.35264753    -0.61871422
H      2.94161469    -0.62932668     0.68794769
H      0.85033973    -1.09946245    -4.19854517
      18
Molecule       5524 -1759.02387587   CCC1=C(N)C=CN1
C      0.04544210     1.57884346     0.15036646
C     -0.02125232     0.04840313    -0.01904041
C     -1.40877799    -0.50412570    -0.08160787
C     -2.24948731    -0.73260698    -1.15590129
N     -1.97930592    -0.45395396    -2.51464547
C     -3.48662099    -1.22338522    -0.64543012
C     -3.37253277    -1.27811864     0.72481599
N     -2.12399034    -0.83542467     1.05850653
H      1.08280681     1.92881124     0.18714143
H     -0.45903900     2.08118344    -0.68012019
H     -0.45109227     1.89133739     1.07465715
H      0.51672829    -0.23339254    -0.93383704
H      0.53151245    -0.43144713     0.80048914
H     -0.98500077    -0.42143018    -2.70706337
H     -2.39486320    -1.14590903    -3.12700125
H     -4.35629800    -1.49538281    -1.22455320
H     -4.07253890    -1.60024821     1.47872229
H     -1.75514993    -0.79169754     1.99165059
      17
Molecule       5525 -1689.20466231   CCC1=C(N)C=CO1
C     -0.32673179     1.58571655    -0.12013789
C      0.11428711     0.11880025     0.02848871
C      0.88398505    -0.39801686    -1.13673627
C      2.14610209    -0.90028537    -1.29239504
N      3.11750499    -1.14494498    -0.30507235
C      2.28224372    -1.23495776    -2.68401901
C      1.09992030    -0.91142366    -3.26549251
O      0.23701039    -0.40948264    -2.35271239
H      0.53917511     2.24744155    -0.22086366
H     -0.94768842     1.71060307    -1.01134900
H     -0.90795713     1.90906003     0.74912441
H      0.73349197     0.00550195     0.92620012
H     -0.77302499    -0.50670659     0.19901971
H      2.95668179    -0.61206414     0.54028721
H      4.05453152    -0.95071011    -0.63578967
H      3.14622479    -1.66526402    -3.16691990
H      0.73272699    -0.97657124    -4.27665530
      17
Molecule       5526 -1650.71072144   CCC1=C(N)N=CN1
C     -0.32936715     1.56267790    -0.02721556
C      0.03112661     0.06589671     0.03087550
C      0.77982174    -0.43959509    -1.15708708
C      2.10284355    -0.77237491    -1.34619799
N      3.14165085    -0.75680838    -0.39923255
N      2.32564822    -1.21930843    -2.62637677
C      1.15509786    -1.15959703    -3.22470764
N      0.19272806    -0.68575447    -2.39356818
H      0.57034249     2.17944633    -0.11562373
H     -0.96467819     1.78556418    -0.89122391
H     -0.86975781     1.87196612     0.87338163
H      0.64747768    -0.12875892     0.91551851
H     -0.88861738    -0.51868925     0.17399455
H      3.25349155     0.14390808     0.04968136
H      4.01171158    -1.00484520    -0.85495454
H      0.95271957    -1.44254455    -4.24670185
H     -0.77910404    -0.55622069    -2.61879225
      16
Molecule       5527 -1581.38222028   CCC1=C(N)N=CO1
C     -0.32265657     1.59135547    -0.09113925
C      0.04190751     0.09971993     0.01847556
C      0.83467981    -0.41769592    -1.12704728
C      2.10140067    -0.89065437    -1.29830684
N      3.11925478    -1.10286746    -0.36800560
N      2.29093495    -1.24928387    -2.62683940
C      1.15734251    -0.98075604    -3.19054578
O      0.22360973    -0.47360472    -2.37127844
H      0.57639083     2.21359706    -0.13903849
H     -0.90777493     1.77967032    -0.99577456
H     -0.91645850     1.91124636     0.77069634
H      0.62094219    -0.07975476     0.93154694
H     -0.87914671    -0.48884413     0.12573886
H      3.18353983    -0.38367463     0.33938778
H      4.01004639    -1.21901103    -0.83316433
H      0.88339054    -1.11474505    -4.22535035
      17
Molecule       5528 -1693.91537589   CCC1=C(O)C=CN1
C      0.05356537     1.57352034     0.30391019
C     -0.01045132     0.08083091    -0.07043485
C     -1.39142847    -0.48735498    -0.09576765
C     -2.19045206    -0.85581034    -1.15741777
O     -1.79382718    -0.74726109    -2.46452627
C     -3.43355043    -1.32995562    -0.65435569
C     -3.36467002    -1.23792424     0.71873427
N     -2.13955531    -0.72737723     1.04411816
H      1.08748172     1.93424331     0.30286108
H     -0.52167262     2.17525144    -0.40575407
H     -0.36111036     1.75377867     1.30182589
H      0.42001889    -0.06258092    -1.06635807
H      0.62353643    -0.49144481     0.62200333
H     -2.46423412    -1.15550924    -3.01864572
H     -4.27243082    -1.69281937    -1.22968090
H     -4.08487612    -1.49499690     1.47827127
H     -1.81193056    -0.56707514     1.97999090
      16
Molecule       5529 -1623.17874349   CCC1=C(O)C=CO1
C      0.01360940     1.58808519     0.28662223
C     -0.02113139     0.08890294    -0.05968255
C     -1.39392304    -0.47524357    -0.14757474
C     -2.12585102    -0.99738574    -1.17334998
O     -1.67658839    -1.11476527    -2.45646907
C     -3.40467400    -1.37091861    -0.64250581
C     -3.35727673    -1.04514886     0.67584287
O     -2.15882828    -0.50441129     0.99426322
H      1.04526560     1.94738037     0.35361148
H     -0.50613557     2.17676753    -0.47533742
H     -0.47476715     1.77538651     1.24724970
H      0.46256158    -0.08548195    -1.02615194
H      0.56154758    -0.46712923     0.68719408
H     -2.34690338    -1.56361602    -2.97851459
H     -4.23339898    -1.81717412    -1.17137578
H     -4.06588082    -1.13393571     1.48273350
      16
Molecule       5530 -1587.45902198   CCC1=C(O)N=CN1
C      0.06173267     1.58418074     0.33839723
C      0.00903015     0.10042806    -0.07006253
C     -1.36546022    -0.47880497    -0.10283205
C     -2.16987467    -0.89935111    -1.13381850
O     -1.85377452    -0.88543814    -2.45160098
N     -3.37853031    -1.35786109    -0.69484596
C     -3.33585674    -1.22429098     0.61639466
N     -2.15339480    -0.70046872     1.02388599
H      1.09205132     1.95386153     0.33352894
H     -0.52755842     2.19705865    -0.34975026
H     -0.34073164     1.73761113     1.34585313
H      0.43284914    -0.01724315    -1.07214644
H      0.65400347    -0.48229470     0.60301254
H     -2.61514409    -1.25694821    -2.91258103
H     -4.12401539    -1.49014251     1.30394708
H     -1.88226207    -0.51299869     1.97432641
      15
Molecule       5531 -1517.07379488   CCC1=C(O)N=CO1
C     -0.29633293     1.60229098    -0.10924743
C      0.04029219     0.10653188     0.02286461
C      0.81987751    -0.43712691    -1.11789322
C      2.06223586    -0.96578152    -1.27506000
O      3.00222867    -1.15698066    -0.32608313
N      2.28211909    -1.31280288    -2.59325470
C      1.17645744    -0.98438486    -3.18522705
O      0.24469752    -0.45248803    -2.37915599
H      0.61537144     2.20397715    -0.16990016
H     -0.88487373     1.79011295    -1.01187842
H     -0.87737616     1.94456229     0.75238324
H      0.63240059    -0.06805476     0.92705375
H     -0.88964866    -0.46497029     0.14452089
H      3.76238192    -1.55557610    -0.76595446
H      0.92523663    -1.08850468    -4.22887282
      18
Molecule       5532 -1755.19857814   CNC1=C(C)C=CN1
C      0.22567965     1.05017815    -0.45023763
N     -0.44756815     0.21758394     0.55479159
C      0.38694212    -0.64704898     1.29116532
C      0.79932222    -1.95270619     1.09742193
C      0.43819029    -2.83796630    -0.05715297
C      1.62732260    -2.28933976     2.21210030
C      1.70472449    -1.19006432     3.03246244
N      0.94689175    -0.19721213     2.46652243
H      0.75846357     0.47400191    -1.22220243
H     -0.51393244     1.69240437    -0.93829512
H      0.95566406     1.69612093     0.04624881
H     -1.20509059    -0.30138136     0.12893838
H      1.32762354    -3.21642219    -0.57451580
H     -0.14234496    -3.71336637     0.25934924
H     -0.16279240    -2.29970457    -0.79772110
H      2.11834078    -3.23684307     2.37910319
H      2.23093027    -1.03121067     3.95976693
H      0.74261725     0.70165714     2.86705914
      17
Molecule       5533 -1685.96483092   CNC1=C(C)C=CO1
C     -0.15534842     1.40352026     0.19352600
N      0.43630827     0.10622037    -0.13080953
C      0.82654086    -0.71491091     0.91510130
C      0.73436289    -2.06378836     1.12582253
C      0.05637075    -3.07880622     0.25826583
C      1.43822149    -2.29461127     2.36198276
C      1.87540809    -1.09278980     2.80343366
O      1.51074922    -0.10852148     1.91918073
H      0.55964177     1.98960158     0.77383489
H     -0.35797821     1.93846062    -0.73735806
H     -1.08921768     1.33043390     0.77181082
H     -0.10023747    -0.41010484    -0.81355562
H      0.75963176    -3.62440916    -0.38398617
H     -0.47299026    -3.82488184     0.86073810
H     -0.68739200    -2.61506220    -0.40031955
H      1.57725070    -3.24604101     2.85334432
H      2.41328372    -0.75770226     3.67339176
      16
Molecule       5534 -1575.62984098   CNC1=C(C)N=CO1
C     -0.12328730     1.42530924    -0.13589160
N      0.49917805     0.13079488     0.14731735
C      0.81407894    -0.68745903    -0.92124997
C      0.67459259    -2.01686399    -1.19073695
C      0.00349862    -3.08638930    -0.39619779
N      1.30660219    -2.27953759    -2.41000465
C      1.75729437    -1.14065794    -2.80399332
O      1.50598190    -0.10909430    -1.94947585
H      0.54090062     2.00990615    -0.77529226
H     -1.10035486     1.34296199    -0.63527582
H     -0.25139510     1.96514675     0.80507551
H      0.01609949    -0.38745464     0.86779853
H     -0.62313632    -3.70963920    -1.04178448
H      0.72491213    -3.75034965     0.09511581
H     -0.63813114    -2.66065614     0.38276685
H      2.28324087    -0.89400673    -3.71204120
      16
Molecule       5535 -1564.57061410   CNC1=C(N)C=CO1
C     -0.45540969     1.19829860    -0.13846594
N      0.38860978     0.03624610     0.16003299
C      0.81417265    -0.71568531    -0.92891503
C      0.64160025    -2.04108287    -1.20795540
N      0.02630850    -2.99007296    -0.38158149
C      1.29436474    -2.28208588    -2.46421383
C      1.81388782    -1.08748963    -2.85168905
O      1.55314921    -0.12125052    -1.94406609
H      0.04079589     1.95773638    -0.75899617
H     -1.35175051     0.86090954    -0.66698185
H     -0.76651926     1.66483635     0.80114957
H      1.15207060     0.29807762     0.77585074
H     -0.49249948    -2.53297623     0.35978178
H     -0.58427033    -3.61824835    -0.88917039
H      1.36869969    -3.22060154    -2.99155141
H      2.37271448    -0.78135648    -3.72152739
      15
Molecule       5536 -1455.07836938   CNC1=C(N)N=CO1
C      0.22684150     1.45509295     0.05047472
N     -0.28936321     0.12297925    -0.25776844
C      0.41920394    -0.67371513    -1.12728524
C      0.68094028    -2.01116946    -1.15689636
N      0.31396558    -2.93702897    -0.15473761
N      1.36183347    -2.30239777    -2.34125461
C      1.48379479    -1.16736914    -2.93509760
O      0.92468831    -0.11388973    -2.26094572
H      1.21370342     1.44255868     0.53726343
H      0.30744662     2.03352701    -0.87218968
H     -0.48341763     1.96151757     0.70780710
H     -0.53388930    -0.42010961     0.56123484
H     -0.38163893    -3.59409947    -0.49855466
H      1.11530540    -3.49322528     0.12986887
H      1.97025871    -0.93070187    -3.86719921
      16
Molecule       5537 -1566.88926159   CNC1=C(O)C=CN1
C      0.33416632     0.94998188    -0.52376033
N     -0.35550284     0.40184317     0.65295836
C     -1.34657362    -0.55699444     0.37285250
C     -1.29545678    -1.86270088    -0.07411290
O     -0.11828245    -2.50810781    -0.34854894
C     -2.62387730    -2.35513734    -0.17586447
C     -3.46137872    -1.32701802     0.21024604
N     -2.68661276    -0.25402680     0.53671455
H      1.08063309     1.67893152    -0.19213580
H      0.83374522     0.18660547    -1.13696918
H     -0.39142883     1.47237595    -1.15428453
H      0.32798813     0.02505163     1.30029648
H     -0.32222653    -3.40771857    -0.61807173
H     -2.93000924    -3.33984606    -0.49749559
H     -4.53636027    -1.28576294     0.27418575
H     -3.00359629     0.63412305     0.88418137
      15
Molecule       5538 -1496.15200168   CNC1=C(O)C=CO1
C     -0.06568785     1.38910126    -0.24924179
N     -0.12149800     0.12643300     0.49132270
C     -1.20882969    -0.70010970     0.26298409
C     -1.30727521    -2.03241459    -0.02060193
O     -0.22958558    -2.84363785    -0.28809351
C     -2.70852238    -2.34343051    -0.05361287
C     -3.35293279    -1.17717282     0.19890993
O     -2.45082506    -0.16484809     0.39460958
H      0.81586571     1.94778153     0.07433194
H     -0.02282397     1.25716820    -1.34121146
H     -0.95017311     1.98321095    -0.01037913
H      0.72800923    -0.41520063     0.39255800
H     -0.28042302    -3.62381092     0.27366649
H     -3.16023544    -3.30222165    -0.25653051
H     -4.38920127    -0.89304235     0.25994751
      15
Molecule       5539 -1460.09028751   CNC1=C(O)N=CN1
C      0.25622230     0.95822763     0.59141542
N     -0.38178967     0.45591177    -0.63334148
C      0.35669822    -0.49981387    -1.34749966
C      0.76754675    -1.79201344    -1.11165243
O      0.50633716    -2.52250713    -0.00061374
N      1.48928318    -2.29539040    -2.15099602
C      1.53707059    -1.31882215    -3.04211114
N      0.87612090    -0.22197688    -2.61085398
H      0.49221909     0.16963541     1.31974991
H      1.18694414     1.46951951     0.32862553
H     -0.40882179     1.68711050     1.06481003
H     -1.31122697     0.11131942    -0.42086896
H      0.92816554    -3.37920112    -0.13839229
H      2.03440969    -1.36709799    -3.99860835
H      0.74417143     0.65107861    -3.09391315
      14
Molecule       5540 -1389.26643129   CNC1=C(O)N=CO1
C      0.28157945     1.37517033     0.17754985
N     -0.41985492     0.25247715    -0.45670005
C      0.34024411    -0.60837540    -1.22913121
C      0.73260819    -1.90798315    -1.13892104
O      0.50673685    -2.76046712    -0.11177962
N      1.40163923    -2.28710670    -2.28255984
C      1.41050679    -1.21331006    -3.00977132
O      0.78229843    -0.15753539    -2.45939128
H      1.07087149     1.06099647     0.87657463
H      0.73566506     1.99563889    -0.59893580
H     -0.44641406     1.98766935     0.71546140
H     -0.97152069    -0.27383487     0.20807840
H      0.87897473    -3.61101881    -0.37181007
H      1.86946744    -1.06509910    -3.97387514
      17
Molecule       5541 -1687.16964910   COC1=C(C)C=CN1
C      0.18148166     0.96951780    -0.45397350
O     -0.43680772     0.25649199     0.61767873
C      0.40602749    -0.52503501     1.34257145
C      0.77573153    -1.84110036     1.18185225
C      0.33626647    -2.75174632     0.07638030
C      1.63991359    -2.14347200     2.28098939
C      1.76071652    -1.01825393     3.05865040
N      1.01066379    -0.02530283     2.47377561
H      0.64723366     0.28186317    -1.16948961
H     -0.60950285     1.53474286    -0.95185103
H      0.94564913     1.66442517    -0.08240364
H      1.15997220    -3.01525215    -0.59869024
H     -0.06890290    -3.69204777     0.46725202
H     -0.44743781    -2.27839160    -0.52233637
H      2.11486181    -3.09451172     2.47156380
H      2.30529615    -0.83950188     3.97135816
H      0.83812119     0.89184619     2.84649585
      16
Molecule       5542 -1618.45485220   COC1=C(C)C=CO1
C      0.12228288     1.32466773     0.04251244
O     -0.41463281     0.07619081    -0.40330021
C      0.35044733    -0.61781811    -1.25684184
C      0.66863211    -1.94073262    -1.28188704
C      0.29200889    -2.97287782    -0.26658464
C      1.43315199    -2.10825566    -2.49291983
C      1.52057604    -0.89132383    -3.08107436
O      0.85191799     0.04316365    -2.33643802
H      1.08955566     1.17727144     0.53764947
H      0.24415073     2.02180827    -0.79167852
H     -0.59871194     1.72738879     0.75525679
H     -0.36391969    -3.74195602    -0.69132586
H      1.17355652    -3.48692255     0.13346507
H     -0.23758886    -2.50911618     0.56948970
H      1.86446505    -3.02743203    -2.85982243
H      1.99826576    -0.52042719    -3.97188997
      16
Molecule       5543 -1575.37318961   COC1=C(C)N=CN1
C      0.02108429     0.99312659     0.41412302
O     -0.52994390     0.22865945    -0.66116871
C      0.36659894    -0.51805154    -1.34829926
C      0.81874446    -1.80284570    -1.18942019
C      0.45508767    -2.78341314    -0.12385040
N      1.70072005    -2.10580487    -2.21030173
C      1.77383894    -1.03382008    -2.96197389
N      0.98843641    -0.02649192    -2.48384506
H      0.51710518     0.34363189     1.14416940
H      0.74376418     1.73329215     0.04746445
H     -0.81537309     1.50904269     0.88971420
H     -0.34123590    -2.38394264     0.51025513
H      0.10444448    -3.72307580    -0.56316707
H      1.31388239    -3.02627512     0.51227533
H      2.36809016    -0.92609403    -3.85730099
H      0.81855893     0.87414734    -2.89924018
      15
Molecule       5544 -1507.32355275   COC1=C(C)N=CO1
C      0.14960487     1.34164718     0.06295307
O     -0.43520452     0.12960999    -0.43057630
C      0.32763920    -0.58727338    -1.25816526
C      0.67172844    -1.89919787    -1.28430067
C      0.35363788    -2.97563093    -0.30446503
N      1.41126491    -2.12355555    -2.44965082
C      1.47594587    -0.97464907    -3.02997206
O      0.83486717     0.02877872    -2.37646757
H      1.08105275     1.12959808     0.60045515
H      0.34938359     2.04054511    -0.75467884
H     -0.58190452     1.77410719     0.74638647
H     -0.25454976    -3.76238058    -0.76395922
H      1.26727036    -3.44905728     0.07021501
H     -0.19999114    -2.56607812     0.54398067
H      1.97447615    -0.70984823    -3.94902302
      16
Molecule       5545 -1564.19473593   COC1=C(N)C=CN1
C     -0.51687757     0.92046402     0.08979232
O      0.77018581     0.29392398     0.06677607
C      0.99218239    -0.48453155    -1.02616387
C      0.61756159    -1.78325091    -1.28660035
N     -0.20230878    -2.58412221    -0.45961411
C      1.14495783    -2.11138439    -2.57058005
C      1.82098110    -1.00814982    -3.04287802
N      1.71268302    -0.01356424    -2.10705806
H     -0.63483436     1.61133000    -0.75438847
H     -1.31777010     0.17346712     0.05219849
H     -0.57697764     1.47861822     1.02707115
H     -0.07342606    -2.34170481     0.51668289
H      0.01205828    -3.56824110    -0.56817553
H      1.03145757    -3.05350670    -3.08568207
H      2.37210572    -0.85790526    -3.95646327
H      2.17170223     0.87965682    -2.12818788
      15
Molecule       5546 -1495.15426162   COC1=C(N)C=CO1
C      0.08033506     1.18902026    -0.31495591
O     -0.16365329     0.09091744     0.57335405
C     -1.25265767    -0.64163901     0.28864992
C     -1.37567839    -1.94786440    -0.07753591
N     -0.34057628    -2.85133114    -0.38135854
C     -2.79102781    -2.18632936    -0.17039483
C     -3.40050091    -1.01267175     0.13605761
O     -2.48089910    -0.05044762     0.41878475
H      1.01455054     1.64898051     0.01195386
H      0.17987698     0.83665695    -1.34842879
H     -0.72960329     1.92327304    -0.25770003
H      0.55449267    -2.48764944    -0.07492765
H     -0.48471279    -3.75506307     0.05418567
H     -3.27460198    -3.11204020    -0.44203748
H     -4.43156842    -0.70674103     0.19274296
      15
Molecule       5547 -1454.88509646   COC1=C(N)N=CN1
C      0.09155649     0.84310988     0.56145916
O     -0.33853993     0.55882743    -0.77505469
C      0.42625995    -0.34824642    -1.42484720
C      0.83306541    -1.63290491    -1.15245175
N      0.59282309    -2.38176337     0.02002704
N      1.59006352    -2.11381592    -2.19548023
C      1.63147609    -1.15095438    -3.08983118
N      0.93521742    -0.05550550    -2.67570406
H      0.15184247    -0.07390635     1.15588826
H      1.07336085     1.33175594     0.55613374
H     -0.65334303     1.51923440     0.98500960
H     -0.38351780    -2.64734858     0.10373889
H      1.14086234    -3.23438129    -0.02283573
H      2.13547728    -1.19156106    -4.04310952
H      0.79295998     0.81168488    -3.16568415
      14
Molecule       5548 -1385.33194692   COC1=C(N)N=CO1
C     -0.31957245     1.25170058    -0.09660994
O      0.58017849     0.15868583     0.13273670
C      0.86927196    -0.57778990    -0.94707264
C      0.72001967    -1.89721779    -1.23700866
N      0.19449570    -2.93205708    -0.46642897
N      1.28725298    -2.14563892    -2.47942520
C      1.73972441    -0.99720712    -2.86785064
O      1.54515001     0.01451120    -1.99927843
H      0.12902608     1.99018355    -0.76863758
H     -1.26278962     0.89406995    -0.52629683
H     -0.50357378     1.70731122     0.87750198
H     -0.45387201    -2.60873740     0.23886652
H     -0.22579409    -3.64965582    -1.04272346
H      2.23774352    -0.75777418    -3.79400712
      15
Molecule       5549 -1497.94730627   COC1=C(O)C=CN1
C      0.26075975     1.01529026    -0.33596399
O     -0.26506180     0.19784058     0.71573060
C     -1.34165618    -0.55451760     0.36258452
C     -1.39512395    -1.87267867    -0.02571399
O     -0.34004549    -2.72449620    -0.19082853
C     -2.76087875    -2.20462538    -0.23681371
C     -3.49893190    -1.07367234     0.03293633
N     -2.63563670    -0.06835562     0.38812867
H      1.14102007     1.51938905     0.06899494
H      0.54664626     0.40666913    -1.20180264
H     -0.47100621     1.76617857    -0.65834642
H      0.43863813    -2.29193791     0.17747204
H     -3.14177092    -3.16261027    -0.55267388
H     -4.56302722    -0.90704670     0.00368353
H     -2.89352195     0.83592924     0.74150435
      14
Molecule       5550 -1428.63449285   COC1=C(O)C=CO1
C      0.07182371     1.21133749    -0.26253575
O     -0.18174342     0.09990895     0.60820071
C     -1.27287398    -0.62334248     0.30667301
C     -1.39718767    -1.94098240    -0.01026052
O     -0.41450478    -2.86706006    -0.17520868
C     -2.80126654    -2.19409069    -0.13679448
C     -3.41617305    -1.00795050     0.10786390
O     -2.50422000    -0.03498406     0.39030644
H      1.00829293     1.65888634     0.07422454
H      0.17006629     0.87516860    -1.30146272
H     -0.73358573     1.94898555    -0.19370574
H      0.42564663    -2.44237367     0.03311601
H     -3.26842435    -3.13452954    -0.38107617
H     -4.44715493    -0.69739877     0.11667481
      14
Molecule       5551 -1390.33319739   COC1=C(O)N=CN1
C      0.46758694     0.83443368     0.33465269
O     -0.55948720     0.59993718    -0.63095138
C     -1.45185980    -0.35551718    -0.28716101
C     -1.37789721    -1.61588244     0.25271960
O     -0.25561264    -2.26605567     0.66015214
N     -2.61833247    -2.17567729     0.35174324
C     -3.45544598    -1.28037113    -0.13319521
N     -2.80008976    -0.15542413    -0.52721645
H      1.10968032     1.61022359    -0.08596089
H      0.03841644     1.18195739     1.28249547
H      1.05164434    -0.07264512     0.51725395
H     -0.55466183    -3.10540918     1.02989370
H     -4.52334008    -1.39705256    -0.22799555
H     -3.18932916     0.67679086    -0.93743267
      13
Molecule       5552 -1319.64927578   COC1=C(O)N=CO1
C     -0.32664026     1.26854617    -0.06546393
O      0.63920149     0.22303568     0.12465156
C      0.86709443    -0.54279366    -0.94133415
C      0.58358945    -1.83085738    -1.26701807
O     -0.12820786    -2.73005811    -0.55792296
N      1.15013316    -2.13766096    -2.48747841
C      1.73840573    -1.04119390    -2.85242016
O      1.62395801    -0.02454850    -1.98040016
H      0.02150216     1.98766445    -0.81434897
H     -1.29023658     0.84996082    -0.37605563
H     -0.43148229     1.76601824     0.89961957
H     -0.11212169    -3.55185282    -1.06268185
H      2.29513853    -0.85507790    -3.75696595
      16
Molecule       5553 -1570.17301864   NC1=C(CO)NC=C1
N      0.06078381     1.45618911    -0.02412910
C      0.02425544     0.04536331    -0.01327019
C     -1.09250792    -0.76038322     0.10423499
C     -2.54041612    -0.44909028     0.21903153
O     -3.27131677    -1.42885817    -0.52534606
N     -0.64851721    -2.06751580     0.19236904
C      0.71079238    -2.10457688     0.08930417
C      1.16579921    -0.80944790    -0.01931438
H      0.82612077     1.80222767    -0.59032447
H     -0.79924298     1.86104923    -0.37524460
H     -2.87766435    -0.45937658     1.27015396
H     -2.72860212     0.56829648    -0.16130472
H     -4.19856148    -1.35383842    -0.27911357
H     -1.27282230    -2.85252247     0.12805005
H      1.24727318    -3.03981830     0.09157363
H      2.19759915    -0.49803948    -0.08360185
      15
Molecule       5554 -1461.68165152   NC1=C(CO)NC=N1
N      0.07826375     1.43055757    -0.04068203
C     -0.01461472     0.03361701    -0.01205663
C     -1.13490869    -0.75951168     0.10725119
C     -2.58583053    -0.48028837     0.23594350
O     -3.29891213    -1.40600454    -0.58976256
N     -0.63623501    -2.05412735     0.17705335
C      0.71104696    -1.97839631     0.07799910
N      1.12537434    -0.73171105    -0.02515263
H      0.99457665     1.70634298    -0.37195322
H     -0.63644426     1.86744193    -0.60919607
H     -2.92276048    -0.58273401     1.28200894
H     -2.78042514     0.56256026    -0.05791221
H     -4.23391451    -1.33504919    -0.37220929
H     -1.20842915    -2.88134917     0.14855238
H      1.34484544    -2.85232694     0.07695865
      15
Molecule       5555 -1501.43563140   NC1=C(CO)OC=C1
N     -0.08484432     1.40521421    -0.09451832
C     -0.03190038     0.00818203    -0.05796104
C     -1.09797850    -0.84634960     0.03059267
C     -2.56403111    -0.59236625     0.03945687
O     -2.94272345     0.37201853    -0.95024846
O     -0.64852983    -2.14365397     0.11515971
C      0.70196191    -2.09656026     0.08306936
C      1.14351567    -0.81517205    -0.02334946
H      0.66759058     1.81953238    -0.62810710
H     -0.98091068     1.73289682    -0.43586316
H     -3.09728363    -1.54528342    -0.08761032
H     -2.90203372    -0.15317076     0.98598791
H     -2.62956677     0.03746737    -1.79825270
H      1.20795258    -3.04637210     0.14224315
H      2.17103044    -0.48781113    -0.06820976
      14
Molecule       5556 -1392.77483673   NC1=C(CO)OC=N1
N     -0.02732790     1.37847696    -0.10524064
C     -0.05555817    -0.00458191    -0.04546974
C     -1.13119405    -0.83898962     0.05499147
C     -2.59944708    -0.60409064     0.04790142
O     -2.97027943     0.36389601    -0.93795505
O     -0.63194045    -2.12821212     0.13984285
C      0.70044975    -1.97622139     0.08929352
N      1.11199178    -0.75260275    -0.02485552
H      0.80778671     1.73409100    -0.54923273
H     -0.87395570     1.77117329    -0.49516562
H     -3.12195571    -1.56098820    -0.09286138
H     -2.95237210    -0.17670290     0.99402387
H     -2.67560825     0.02440795    -1.79059008
H      1.29828263    -2.87240018     0.14682526
      15
Molecule       5558 -1506.39609376   OCC1=C(O)C=CN1
O      0.14418749     1.32390156     0.38079223
C     -0.02650841     0.12388552    -0.38182415
C     -1.35664511    -0.50737675    -0.16828735
C     -1.72075567    -1.79801711     0.15878504
O     -0.81883610    -2.80878989     0.34493121
C     -3.13889184    -1.86050315     0.24177528
C     -3.60727070    -0.59234615    -0.03309787
N     -2.53484097     0.20817076    -0.29093196
H      0.00880587     1.08717363     1.30501807
H      0.11212497     0.44454836    -1.42205893
H      0.75250689    -0.61892132    -0.16411404
H     -1.29937451    -3.60280649     0.59428891
H     -3.73915264    -2.72886395     0.46945588
H     -4.61403635    -0.20762674    -0.05768989
H     -2.56053776     1.20244667    -0.43632345
      14
Molecule       5559 -1432.45665302   OCC1=C(O)C=CO1
O      0.20333904     1.19393281    -0.51410915
C     -0.03788644     0.07787867     0.32768649
C     -1.39371538    -0.51077639     0.10674905
C     -2.11197728    -0.71341771    -1.03276425
O     -1.63654639    -0.42110412    -2.28440864
C     -3.36139568    -1.30217396    -0.65460830
C     -3.30604017    -1.41601957     0.69929027
O     -2.12651039    -0.94731139     1.17532045
H     -0.01988263     0.92529074    -1.41308714
H      0.74544094    -0.68774875     0.19524994
H      0.03334263     0.43045351     1.36167240
H     -2.37751010    -0.27177056    -2.87917308
H     -4.17637578    -1.59698644    -1.29768696
H     -3.99438897    -1.79428603     1.43656639
      14
Molecule       5560 -1399.65924312   OCC1=C(O)N=CN1
O      0.16566246     1.34050040     0.39070858
C     -0.00834446     0.15090045    -0.38409496
C     -1.33116910    -0.49064956    -0.16560067
C     -1.72346093    -1.76254915     0.18028014
O     -0.91039057    -2.81818503     0.41043044
N     -3.08039097    -1.87399475     0.26730932
C     -3.53915552    -0.66884648    -0.01769967
N     -2.53557774     0.19476117    -0.29432514
H      0.06786264     1.08995007     1.31603525
H      0.11677867     0.48273673    -1.42221575
H      0.77485176    -0.59272364    -0.18470173
H     -1.48742999    -3.55861197     0.63335858
H     -4.57902140    -0.38015503    -0.03135633
H     -2.61490750     1.18105155    -0.47895724
      13
Molecule       5561 -1327.14613141   OCC1=C(O)N=CO1
O      0.10944398     1.41631833     0.42212505
C      0.04580001     0.01714651     0.15945120
C     -1.32912336    -0.50432621    -0.02675180
C     -2.04982262    -0.95092253    -1.09275228
O     -1.64376717    -1.06108076    -2.37122407
N     -3.32462019    -1.30487480    -0.70427333
C     -3.33328420    -1.06010241     0.57062985
O     -2.18494994    -0.57975079     1.06122655
H     -0.33614746     1.86522238    -0.30426824
H      0.62630764    -0.25786290    -0.73296879
H      0.52218814    -0.45720187     1.02360231
H     -2.38315300    -1.43097857    -2.86869195
H     -4.14753306    -1.19838593     1.26462336
      17
Molecule       5562 -1692.24118063   CC1=C(CO)C=CN1
C     -0.46823721     1.36726147    -0.13078465
C     -0.08637488    -0.07705888    -0.10802725
C      0.25561735    -0.94141471    -1.13297062
C      0.34224919    -0.60522639    -2.58831597
O     -0.88751422    -0.01453240    -3.02259186
C      0.53602114    -2.21012963    -0.54503492
C      0.36241547    -2.09047495     0.81140723
N     -0.01543482    -0.79353722     1.06186979
H      0.34725804     2.02230747     0.20391742
H     -0.74201152     1.64934757    -1.14839854
H     -1.33244477     1.56799579     0.51407606
H      1.17653601     0.08946189    -2.78150090
H      0.55592594    -1.52424282    -3.15517004
H     -0.76395671     0.27594777    -3.93210970
H      0.82783588    -3.10639971    -1.07220075
H      0.46433718    -2.80619008     1.61087590
H     -0.23800907    -0.42231012     1.96932472
      16
Molecule       5563 -1621.45434747   CC1=C(CO)C=CO1
C      0.07756189     1.47544244    -0.16186843
C     -0.07638225     0.00511902    -0.00040967
C     -1.14897559    -0.82928873     0.12353684
C     -2.59815476    -0.47201096     0.14292898
O     -3.26781890    -1.22580217    -0.86528691
C     -0.61000788    -2.15806741     0.24807754
C      0.73593379    -2.02717817     0.19353433
O      1.08108030    -0.71726679     0.04686001
H      0.69402018     1.71216042    -1.03594975
H     -0.89787620     1.94799583    -0.29460447
H      0.55897923     1.93174112     0.71121921
H     -3.02514457    -0.69823810     1.13387640
H     -2.72234913     0.60985267    -0.01856915
H     -4.21370028    -1.08781395    -0.75391367
H     -1.17137667    -3.07365780     0.34596357
H      1.55690531    -2.72364779     0.23589090
      16
Molecule       5564 -1582.81356938   CC1=C(CO)N=CN1
C      0.22458875     1.49096825     0.00678475
C      0.10510002     0.00548954    -0.07038681
C     -0.02091218    -0.86143606    -1.13390413
C     -0.06571991    -0.53851520    -2.59865366
O      0.91664868     0.41657740    -3.00080759
N     -0.10877804    -2.16654759    -0.68968828
C     -0.04536756    -2.09826453     0.61762854
N      0.08618571    -0.80904887     1.04447918
H      1.05671585     1.80132548     0.65059136
H      0.40949110     1.88384108    -0.99421466
H     -0.68577020     1.96047663     0.40040804
H      0.02669171    -1.48065698    -3.15602117
H     -1.02401605    -0.08711952    -2.88076970
H      1.77195733     0.07142351    -2.72315534
H     -0.07978286    -2.93276495     1.30219515
H      0.17289369    -0.50144745     1.99918864
      15
Molecule       5565 -1512.76029479   CC1=C(CO)N=CO1
C      0.01472517     1.46170242    -0.23937853
C     -0.10326054    -0.00888723    -0.07469845
C     -1.13676848    -0.89142573     0.00237544
C     -2.61656721    -0.64903089    -0.06922823
O     -2.97398400     0.42574547    -0.93011768
N     -0.62643338    -2.17888690     0.17541694
C      0.65302533    -2.01392998     0.19690755
O      1.05907345    -0.73366231     0.04744469
H      0.66199368     1.71745935    -1.08567177
H     -0.97818412     1.87714974    -0.41617629
H      0.44266744     1.93213145     0.65341222
H     -3.10407623    -1.59019639    -0.35908809
H     -3.01523771    -0.37329171     0.91387935
H     -2.66110210     0.20116739    -1.81301841
H      1.42489416    -2.75914244     0.30958296
      19
Molecule       5566 -1881.80990869   CCC1=C(C)NC=C1
C     -0.24746932     1.61551149    -0.05689809
C      0.04088901     0.10615943     0.02818869
C      0.73656753    -0.43996586    -1.18688741
C      2.08544280    -0.71102306    -1.32866771
C      3.22949394    -0.58320924    -0.37632387
N      2.27963085    -1.16472641    -2.61512188
C      1.08828320    -1.19083668    -3.29597688
C      0.11481344    -0.74629897    -2.43757510
H      0.68227297     2.18564787    -0.15224848
H     -0.86490654     1.84622654    -0.93085868
H     -0.77558602     1.96974105     0.83505417
H      0.63836877    -0.09443621     0.92543123
H     -0.90642891    -0.42807604     0.17495664
H      3.78961738    -1.52186342    -0.27719342
H      3.94474168     0.19100119    -0.68367898
H      2.86819207    -0.31325200     0.61835158
H      3.16650746    -1.45068993    -2.99151858
H      1.03842707    -1.52801954    -4.31885115
H     -0.93662839    -0.65247364    -2.66638419
      18
Molecule       5567 -1771.41467784   CCC1=C(C)NC=N1
C      0.07909166     1.58355248    -0.32405346
C      0.00505677     0.11067781     0.10954552
C     -1.39864679    -0.41142947     0.15561007
C     -2.13322865    -0.83860781     1.23799650
C     -1.83204856    -0.95250768     2.69463834
N     -3.36244267    -1.19796558     0.71151015
C     -3.31570080    -0.97562607    -0.63217402
N     -2.15177609    -0.50321808    -1.00193034
H      1.11794502     1.92048498    -0.40065849
H     -0.40010514     1.71377312    -1.29800022
H     -0.43758167     2.23025524     0.39279910
H      0.58647048    -0.49687289    -0.59521652
H      0.47906078    -0.01388575     1.08968019
H     -2.49426893    -0.32524337     3.30472494
H     -1.93117702    -1.98307964     3.05825565
H     -0.80672780    -0.63350000     2.89294740
H     -4.14454012    -1.55908637     1.23160547
H     -4.15555258    -1.17992838    -1.28003377
      18
Molecule       5568 -1811.80997240   CCC1=C(C)OC=C1
C      0.18786420     1.47439352     0.37626958
C      0.02658317     0.01354384    -0.07814139
C     -1.39852908    -0.45841319    -0.06770464
C     -2.20482426    -0.72597876    -1.13661365
C     -2.01199516    -0.68127039    -2.61071703
O     -3.44321546    -1.11714387    -0.70617498
C     -3.42273602    -1.09646360     0.65301211
C     -2.20628707    -0.70299071     1.10051237
H      1.24120385     1.77275250     0.37217854
H     -0.36252792     2.15147097    -0.28437025
H     -0.19882612     1.61660895     1.39042344
H      0.44666590    -0.10082497    -1.08352551
H      0.62847287    -0.63146604     0.57495272
H     -0.98619111    -0.39323790    -2.84993714
H     -2.20777717    -1.65692266    -3.07023160
H     -2.68570093     0.04273589    -3.08388855
H     -4.33884309    -1.38792141     1.13980600
H     -1.90309121    -0.60022109     2.13149966
      17
Molecule       5569 -1702.24054402   CCC1=C(C)OC=N1
C      0.22532678     1.58481595     0.28908278
C     -0.09383253     0.11710348    -0.03771917
C      0.56562609    -0.35296969    -1.29504983
C      0.02212885    -0.77481427    -2.46761979
C     -1.35579021    -0.95776587    -2.98861075
O      1.05986116    -1.08909975    -3.31668734
C      2.17475060    -0.83374138    -2.59781289
N      1.95962355    -0.39885166    -1.40344607
H      1.30612857     1.73059927     0.36440725
H     -0.15039376     2.25180544    -0.49341087
H     -0.23076671     1.88101555     1.23865356
H      0.24016185    -0.51567563     0.79396597
H     -1.17721783    -0.02273367    -0.11980226
H     -1.53784124    -0.33565782    -3.87228950
H     -1.54232737    -1.99879535    -3.27577627
H     -2.08420419    -0.68111838    -2.22338287
H      3.11939241    -1.01802264    -3.08559661
      18
Molecule       5570 -1760.15025536   CCC1=C(N)NC=C1
C      0.17398043     1.62037771    -0.14660782
C     -0.09428033     0.12491655     0.09687547
C      0.66871433    -0.44166906     1.25895652
C      0.13858019    -0.81159516     2.48195530
N     -1.17093799    -0.80875247     3.02419403
N      1.17173508    -1.26596134     3.26864721
C      2.35193633    -1.19725376     2.57871961
C      2.07328822    -0.68875718     1.33141989
H      1.23627122     1.80086769    -0.33901606
H     -0.39352972     1.99031139    -1.00729319
H     -0.10557468     2.21618856     0.72848988
H     -1.16816775    -0.02503326     0.26517617
H      0.14977724    -0.43208591    -0.81702467
H     -1.78616076    -1.45022429     2.53356416
H     -1.59699482     0.11029621     2.97432359
H      1.03973876    -1.59048201     4.21095893
H      3.28057811    -1.51456437     3.02490510
H      2.79491013    -0.51585471     0.54635661
      17
Molecule       5571 -1690.62973631   CCC1=C(N)OC=C1
C     -0.42069396     1.53108131    -0.01323395
C      0.07338157     0.07773010     0.08028436
C      0.75614906    -0.39941128    -1.16611886
C      2.08051700    -0.69105279    -1.30376076
N      3.12828482    -0.64395239    -0.37920612
O      2.34861300    -1.09559018    -2.59344640
C      1.17123978    -1.05558797    -3.26934726
C      0.16791260    -0.63681972    -2.45836949
H      0.41441179     2.21605310    -0.19029021
H     -1.13239944     1.65759652    -0.83567963
H     -0.91985555     1.83440192     0.91264947
H      0.77413089    -0.02034702     0.91526962
H     -0.78027833    -0.57514008     0.30439879
H      3.81652498     0.06564573    -0.61302709
H      3.61608411    -1.53223071    -0.31397075
H      1.21246219    -1.35637659    -4.30363880
H     -0.86921064    -0.51638358    -2.73270118
      16
Molecule       5572 -1580.19371735   CCC1=C(N)OC=N1
C      0.22741712     1.61856915     0.20893470
C     -0.12329019     0.15205531    -0.08720514
C      0.56416136    -0.38022187    -1.30405474
C      0.04554600    -0.92493842    -2.43970351
N     -1.22405179    -1.27957216    -2.87434028
O      1.07268462    -1.25965523    -3.27269615
C      2.19231350    -0.88929896    -2.58571164
N      1.95861921    -0.37828596    -1.42933971
H      1.30914504     1.73298839     0.31617912
H     -0.09889060     2.27333395    -0.60551633
H     -0.25020788     1.95720879     1.13361648
H      0.14390869    -0.46235199     0.78264325
H     -1.20910274     0.04555735    -0.20707607
H     -1.94965656    -0.86848758    -2.30263048
H     -1.38172718    -1.05856533    -3.85074990
H      3.13523206    -1.05608221    -3.08056920
      17
Molecule       5573 -1694.53221770   CCC1=C(O)NC=C1
C      0.06921242     1.55535433     0.13617217
C     -0.01157566     0.03881947    -0.11219396
C     -1.40510452    -0.51595829    -0.04692258
C     -2.19255672    -0.90002083    -1.10968835
O     -1.98576846    -0.93209006    -2.45386160
N     -3.40342214    -1.32787900    -0.64909202
C     -3.42330262    -1.22882836     0.73053147
C     -2.20931946    -0.73196673     1.12261253
H      1.10445849     1.91098179     0.09527923
H     -0.51311848     2.10616537    -0.60944445
H     -0.33737845     1.80781055     1.12038549
H      0.43697471    -0.18619195    -1.09147385
H      0.62678770    -0.47662050     0.61692925
H     -1.09211631    -0.61952579    -2.62571739
H     -4.14127863    -1.67115197    -1.23815732
H     -4.29392579    -1.52203749     1.29271947
H     -1.90618543    -0.53966746     2.14128834
      16
Molecule       5574 -1583.06771072   CCC1=C(O)NC=N1
C      0.00226763     1.63190544    -0.19227970
C     -0.03976455     0.13631597     0.15908906
C     -1.42512221    -0.43106534     0.15628409
C     -2.14294699    -0.96607935     1.19551520
O     -1.90340449    -1.18503674     2.51284583
N     -3.36257536    -1.33521384     0.68797338
C     -3.34407820    -1.00929686    -0.64491344
N     -2.20492397    -0.47017007    -0.99036563
H      1.03233583     2.00063949    -0.23139822
H     -0.46288785     1.79849264    -1.16736800
H     -0.54750315     2.22509274     0.54565106
H      0.58166801    -0.41721793    -0.55638366
H      0.42366075    -0.02464496     1.14326693
H     -1.00862652    -0.88901881     2.70845449
H     -4.10713035    -1.76162927     1.21340179
H     -4.18802454    -1.19543849    -1.29143218
      18
Molecule       5575 -1754.45874448   CNC1=C(C)NC=C1
C     -0.09489210     1.45501288    -0.03996617
N     -0.12986597     0.00354247    -0.03035827
C      0.58896013    -0.66446104    -1.04277981
C      0.70506283    -2.03977955    -1.15168070
C      0.16603779    -3.12312646    -0.28016706
N      1.45769134    -2.28780417    -2.28283704
C      1.79786519    -1.11473497    -2.89679804
C      1.27852518    -0.08171647    -2.14869800
H      0.92023613     1.88430561     0.01363061
H     -0.56539183     1.82927955    -0.95541452
H     -0.67229702     1.83211380     0.80866677
H      0.08705782    -0.36134193     0.88726984
H     -0.70217980    -2.75054703     0.27252187
H     -0.16926425    -3.98687918    -0.86706015
H      0.89070888    -3.49601066     0.45796124
H      1.69570606    -3.20526077    -2.61544646
H      2.37553839    -1.10628014    -3.80676208
H      1.37987019     0.96870203    -2.36974031
      17
Molecule       5576 -1645.75653418   CNC1=C(C)NC=N1
C      0.00666506     1.47971356     0.09693145
N     -0.13169555     0.03008081     0.06453539
C      0.56644342    -0.70214845     1.02925752
C      0.69945479    -2.07379550     1.10677710
C      0.20612591    -3.17896466     0.23816553
N      1.44197015    -2.27411639     2.26377686
C      1.69419436    -1.06004009     2.81308805
N      1.18399928    -0.08499517     2.09040616
H      1.04175551     1.83082172    -0.02968805
H     -0.61312367     1.90630924    -0.69657863
H     -0.34872216     1.85739119     1.05791670
H     -0.00609642    -0.34440502    -0.86510106
H      0.98525252    -3.61150510    -0.40497653
H     -0.22348527    -4.00084088     0.82442955
H     -0.58814124    -2.80498828    -0.41472559
H      1.72547649    -3.16656690     2.63135687
H      2.24910149    -0.94113244     3.73139391
      17
Molecule       5577 -1684.26114271   CNC1=C(C)OC=C1
C      0.22840820     1.48015181    -0.10118071
N     -0.05560923     0.05856499     0.00141427
C      0.54925010    -0.65925385     1.04080829
C      0.64585829    -2.02074379     1.15337339
C      0.22113497    -3.14580986     0.28133120
O      1.26761055    -2.33915023     2.33598727
C      1.55374077    -1.17896965     2.96850560
C      1.14436881    -0.11371094     2.23204137
H      1.30210427     1.72118170    -0.16917156
H     -0.27135638     1.87719642    -0.98840065
H     -0.17965174     2.00667676     0.76789700
H      0.03323484    -0.40965635    -0.88895547
H     -0.46724231    -2.78276329    -0.48765255
H      1.06301452    -3.63678179    -0.22479363
H     -0.30557814    -3.91513460     0.85708271
H      2.04574253    -1.26963912     3.92290727
H      1.25000807     0.92588993     2.49664312
      16
Molecule       5578 -1576.32763151   CNC1=C(C)OC=N1
C     -0.00189186     1.48128926    -0.06545650
N      0.38409415     0.09111104     0.15093457
C      0.73844651    -0.66861217    -0.95602215
C      0.63681513    -2.01443960    -1.16409832
C      0.09715891    -3.16508351    -0.39979217
O      1.21814157    -2.26971097    -2.39545951
C      1.61079674    -1.06779950    -2.84447617
N      1.36125716    -0.07817866    -2.04985391
H      0.80560352     1.99904629    -0.58490738
H     -0.91866493     1.59859282    -0.66387610
H     -0.15369910     1.95753827     0.90652707
H     -0.24455788    -0.40011924     0.77039125
H     -0.59806245    -3.76105673    -1.00237293
H      0.88589092    -3.83971005    -0.04341801
H     -0.44828474    -2.80776717     0.47880208
H      2.08811474    -1.03649719    -3.81144171
      16
Molecule       5579 -1523.59926585   CNC1=C(N)NC=N1
C      0.17072974     0.68791863     0.67155188
N     -0.37794592     0.33979323    -0.63448997
C      0.35936722    -0.54102283    -1.43396906
C      0.86846338    -1.78424760    -1.11609354
N      0.84957128    -2.62507518     0.01627884
N      1.45542061    -2.22664060    -2.29706135
C      1.26724976    -1.27129794    -3.23560360
N      0.61226915    -0.23535600    -2.74928794
H      0.19699562    -0.19613275     1.31594922
H      1.19005615     1.10490935     0.62982016
H     -0.48513351     1.42054280     1.14980557
H     -0.58824389     1.16419998    -1.18321456
H     -0.08668369    -2.72479755     0.39355672
H      1.45099462    -2.29797224     0.76578064
H      1.90414524    -3.12112017    -2.40242370
H      1.62934320    -1.36637959    -4.24820310
      16
Molecule       5580 -1564.59006689   CNC1=C(N)OC=C1
C      0.19303214     1.42755241     0.16708378
N     -0.27242208     0.09961372    -0.20565058
C      0.46415621    -0.61057398    -1.15287300
C      0.67866654    -1.96043848    -1.15054085
N      0.28332035    -2.92398831    -0.22215793
O      1.37888788    -2.32444088    -2.28776635
C      1.61462654    -1.18700633    -2.97980827
C      1.08350442    -0.10658905    -2.34911547
H      1.22600321     1.45074044     0.55103818
H      0.14101151     2.09812137    -0.69644719
H     -0.47120539     1.83305682     0.93485387
H     -0.46162916    -0.48862157     0.59660926
H     -0.41867451    -3.56394834    -0.58300930
H      1.06092933    -3.47741979     0.12429763
H      2.17433321    -1.29747437    -3.89452027
H      1.12301944     0.91581938    -2.68946058
      15
Molecule       5581 -1455.97194286   CNC1=C(N)OC=N1
C      0.18690419     1.47169287     0.05137363
N     -0.23705366     0.09828201    -0.18788797
C      0.45629657    -0.65488487    -1.11703464
C      0.66139919    -2.00290478    -1.13034656
N      0.31209002    -3.00307447    -0.23263151
O      1.33427087    -2.29223216    -2.32413478
C      1.49471913    -1.09832059    -2.90824211
N      1.00296142    -0.08888045    -2.26090185
H      1.18566663     1.55395774     0.50806362
H      0.20665928     2.00918528    -0.89804486
H     -0.53910362     1.95522182     0.71000632
H     -0.41350152    -0.43273389     0.65427915
H     -0.39058153    -3.64474592    -0.58733270
H      1.10455413    -3.54463773     0.09708514
H      2.01772948    -1.07825355    -3.85248884
      16
Molecule       5582 -1568.85462125   CNC1=C(O)NC=C1
C     -0.54518025     1.11064025    -0.04129666
N      0.35976133    -0.02137819     0.18022638
C      0.86882515    -0.63185310    -1.00141768
C      0.57571245    -1.94253858    -1.29805344
O     -0.16178458    -2.83527666    -0.60437424
N      1.17029109    -2.28000863    -2.47385939
C      1.86555826    -1.17970734    -2.95857501
C      1.69559104    -0.14888901    -2.07162461
H     -0.09188303     1.94262401    -0.60274061
H     -1.41808280     0.76719397    -0.60420789
H     -0.88935871     1.49468313     0.92466744
H      1.11311074     0.26615976     0.79662756
H     -0.44097062    -2.34802223     0.18641217
H      1.11595684    -3.18702458    -2.90204496
H      2.41015043    -1.24173685    -3.88564672
H      2.11405265     0.84157953    -2.16959791
      15
Molecule       5583 -1458.69721649   CNC1=C(O)NC=N1
C      0.32569394     1.14637843    -0.37281375
N     -0.32720605    -0.03312543     0.21241808
C      0.43574109    -0.69593152     1.19999198
C      0.85532189    -1.99401936     1.08569307
O      0.67486970    -2.91497184     0.11844962
N      1.56396974    -2.27685408     2.22093198
C      1.54589504    -1.12949625     2.98502374
N      0.88016009    -0.16797681     2.39995865
H      1.23780951     0.83175476    -0.88900144
H     -0.34462562     1.60004369    -1.10945977
H      0.60095866     1.90499232     0.37261131
H     -1.22930866     0.24158952     0.58966898
H      0.13323099    -2.47072370    -0.55026641
H      1.99780364    -3.15749969     2.44066991
H      2.03667266    -1.07974251     3.94485380
      15
Molecule       5584 -1496.51783970   CNC1=C(O)OC=C1
C      0.17212177     1.37165754     0.19920363
N     -0.30357552     0.06116134    -0.23045820
C      0.48361114    -0.63021639    -1.16015910
C      0.75611566    -1.96572000    -1.16369480
O      0.47399178    -2.92329050    -0.25317939
O      1.48862014    -2.31846394    -2.26103014
C      1.69151940    -1.17381706    -2.96891383
C      1.11120596    -0.11422816    -2.34943036
H      1.18580905     1.36136151     0.63090716
H      0.17453999     2.06269845    -0.64927358
H     -0.52048092     1.77207068     0.94423044
H     -0.51108831    -0.53587757     0.56018880
H     -0.13154994    -3.57163479    -0.63485232
H      2.25984561    -1.27941655    -3.87749474
H      1.11383131     0.90715143    -2.69540410
      17
Molecule       5585 -1687.75825298   COC1=C(C)NC=C1
C     -0.00170511     1.41067768     0.05651704
O      0.02230344     0.00063300     0.02564199
C      0.61742904    -0.56092726    -1.06725855
C      0.70227795    -1.92896703    -1.23491388
C      0.21927914    -3.03836750    -0.36510583
N      1.35881256    -2.12702908    -2.43319342
C      1.68126179    -0.93066891    -3.01081603
C      1.23285121     0.07621254    -2.18362560
H      1.01238395     1.83426936     0.05911626
H     -0.55261454     1.82630187    -0.79875433
H     -0.50937938     1.69503515     0.98056927
H     -0.51747864    -3.67813533    -0.86864253
H      1.03430845    -3.68788275    -0.01943457
H     -0.26143955    -2.61233248     0.51819709
H      1.56703865    -3.02989603    -2.82122755
H      2.19907483    -0.88594700    -3.95493905
H      1.33634714     1.13372947    -2.36274380
      16
Molecule       5586 -1580.12908387   COC1=C(C)NC=N1
C      0.04155511     1.43365333    -0.00887129
O      0.02536113     0.01239278     0.00962157
C      0.60450658    -0.59614274    -1.04952198
C      0.69077534    -1.96028603    -1.21202074
C      0.22766858    -3.09721413    -0.37043823
N      1.35419168    -2.09637811    -2.42426978
C      1.61914839    -0.85458543    -2.90293400
N      1.17517136     0.08266584    -2.08887969
H      1.06593571     1.82088727    -0.02698659
H     -0.48956844     1.82751601    -0.88198324
H     -0.46063787     1.74991821     0.90735482
H     -0.49853238    -3.73687993    -0.88856592
H      1.05344727    -3.73975166    -0.03841624
H     -0.26036617    -2.69876776     0.52182819
H      1.59390250    -2.96832847    -2.86519974
H      2.13165202    -0.68754353    -3.83792370
      16
Molecule       5587 -1616.77877441   COC1=C(C)OC=C1
C      0.00971548     1.43211970     0.05143466
O      0.01699412     0.01853541     0.02363333
C      0.60674882    -0.55601744    -1.05804134
C      0.70093148    -1.90771622    -1.23252307
C      0.25459198    -3.06207634    -0.41523728
O      1.34557918    -2.15516178    -2.41584301
C      1.65224809    -0.96201145    -2.97694100
C      1.22686314     0.06519803    -2.19507002
H      1.02863065     1.84213389     0.05332250
H     -0.53973692     1.85090296    -0.80240969
H     -0.49320522     1.72139503     0.97593729
H     -0.45899200    -3.69575838    -0.95546604
H      1.09434983    -3.69849354    -0.11133891
H     -0.23514103    -2.68886062     0.48705241
H      2.16750837    -1.00320044    -3.92225525
H      1.33941911     1.11701283    -2.40011498
      15
Molecule       5588 -1509.59764707   COC1=C(C)OC=N1
C      0.05911045     1.45810898    -0.01474623
O      0.03548081     0.03415182     0.01601433
C      0.59520631    -0.59076448    -1.03555378
C      0.68318347    -1.93879843    -1.21039251
C      0.26023185    -3.12256109    -0.42742984
O      1.32795212    -2.12302970    -2.41805479
C      1.57762936    -0.88503579    -2.87571590
N      1.16880240     0.07249652    -2.10349962
H      1.08534454     1.83817166    -0.04567019
H     -0.48237034     1.84607659    -0.88356407
H     -0.43075627     1.78177234     0.90484160
H     -0.44971476    -3.74896547    -0.98027500
H      1.11064127    -3.75498864    -0.14654939
H     -0.22791088    -2.78178050     0.48859825
H      2.08479291    -0.80334909    -3.82393284
      16
Molecule       5589 -1565.60788725   COC1=C(N)NC=C1
C      0.01272487     1.37427223     0.08332655
O      0.02952717    -0.03587498     0.02679314
C      0.62302673    -0.57592566    -1.07716408
C      0.71119681    -1.94290347    -1.26384327
N      0.28736204    -3.05344680    -0.50173593
N      1.36110181    -2.13258589    -2.46579249
C      1.67900721    -0.93345263    -3.03083301
C      1.23268675     0.06805911    -2.19008475
H      1.02912500     1.79190032     0.08827978
H     -0.53947930     1.80731294    -0.76228309
H     -0.48952999     1.64485600     1.01447022
H     -0.71755436    -3.03594321    -0.35416188
H      0.71173700    -3.04930669     0.42120879
H      1.55463483    -3.04566399    -2.83878060
H      2.19236766    -0.87557521    -3.97651497
H      1.33603047     1.12703789    -2.36197988
      15
Molecule       5590 -1457.61539016   COC1=C(N)NC=N1
C     -0.04507342     1.39849124     0.06985268
O     -0.00298479    -0.02280558     0.04609459
C     -1.20328823    -0.64342023     0.01930518
C     -1.37125353    -2.01118761    -0.00604816
N     -0.51146263    -3.12631570    -0.01312428
N     -2.75156229    -2.17020127    -0.02750326
C     -3.31426630    -0.94089809    -0.01448896
N     -2.39825211     0.01275732     0.01411373
H      0.99546557     1.72801929     0.08955751
H     -0.54768040     1.79730958    -0.81769342
H     -0.57165766     1.76693819     0.95662771
H      0.10474765    -3.11766902    -0.82003277
H      0.08282246    -3.14488824     0.80989927
H     -3.21471200    -3.06356733    -0.04884193
H     -4.38198555    -0.78425679    -0.02640737
      15
Molecule       5591 -1494.39560267   COC1=C(N)OC=C1
C      0.14625872     1.13038787     0.37453097
O     -0.41784933     0.04804306    -0.35544383
C      0.43787526    -0.54533332    -1.24355639
C      0.81375495    -1.85633402    -1.18798960
N      0.59030183    -2.85792068    -0.25081732
O      1.59762431    -2.16119793    -2.24935704
C      1.72880081    -1.01775407    -2.99866109
C      1.04621338     0.00314644    -2.42655024
H      1.02143985     0.80763075     0.95350064
H      0.44788703     1.95072358    -0.28966369
H     -0.62956487     1.49076479     1.05400330
H     -0.11005952    -2.55484124     0.41540567
H      0.30211324    -3.73314136    -0.67514760
H      2.32654823    -1.11494949    -3.88819845
H      0.96320994     1.01219895    -2.79853914
      14
Molecule       5592 -1386.41502826   COC1=C(N)OC=N1
C      0.07404555     1.47860096    -0.02777982
O      0.04315082     0.05508957     0.02386270
C      0.59036844    -0.58597648    -1.01879866
C      0.67120505    -1.93787452    -1.17897316
N      0.26340856    -3.01356098    -0.40949178
O      1.31700330    -2.13278259    -2.40642782
C      1.56118004    -0.90078402    -2.86518023
N      1.15930659     0.06447886    -2.09617194
H      1.10169908     1.85358385    -0.07024708
H     -0.47107892     1.85768073    -0.89819655
H     -0.40850781     1.81628904     0.89054947
H     -0.43296576    -3.59651012    -0.86107074
H      1.02761703    -3.59961449    -0.09133308
H      2.06250057    -0.81587885    -3.81729282
      15
Molecule       5593 -1499.07243074   COC1=C(O)NC=C1
C      0.13118986     1.14223934     0.34133222
O     -0.44631530     0.08422300    -0.41193741
C      0.40746534    -0.50383571    -1.31469428
C      0.72709409    -1.83944126    -1.26098287
O      0.35909361    -2.81263105    -0.39216069
N      1.53371016    -2.13121376    -2.32163051
C      1.74681219    -0.98208742    -3.06241387
C      1.05723597     0.04328163    -2.46424139
H      1.01197189     0.80038949     0.90129129
H      0.43049567     1.97816240    -0.30373263
H     -0.63466667     1.48945399     1.03931068
H     -0.25818721    -2.40099084     0.22507033
H      1.89135273    -3.04755509    -2.52493553
H      2.36831766    -1.00156837    -3.94143802
H      1.01597469     1.06555176    -2.80601909
      14
Molecule       5594 -1389.92657125   COC1=C(O)NC=N1
C     -0.02425204     1.39016032     0.03813012
O      0.00305180    -0.03028685     0.07140050
C     -1.21222374    -0.63724747     0.04793565
C     -1.38979218    -1.99654686     0.07331447
O     -0.54721209    -3.05925071     0.12323331
N     -2.74990087    -2.18571981     0.03608162
C     -3.32624240    -0.94638067    -0.00975061
N     -2.41599320     0.00521049    -0.00347322
H      1.01863239     1.71151493     0.06289681
H     -0.50731615     1.75777424    -0.87382428
H     -0.56196103     1.79828844     0.90094088
H      0.34990983    -2.70778912     0.14239004
H     -3.21094296    -3.07995623     0.04167933
H     -4.39440141    -0.80553257    -0.04555739
      16
Molecule       5595 -1573.90921002   NC1=C(CO)C=CN1
N     -0.26546782     1.13493661    -0.67422910
C     -0.17060147    -0.16626315    -0.14831815
C     -1.14674966    -1.04866757     0.27994381
C     -2.60427914    -0.72307152     0.38044182
O     -3.10325788    -0.04481000    -0.78312021
C     -0.48304573    -2.27205680     0.60664938
C      0.85906002    -2.09614137     0.38523821
N      1.03678980    -0.80964042    -0.08173198
H     -1.24127843     1.33387512    -0.87253554
H      0.08760602     1.84338945    -0.03747618
H     -3.18124060    -1.63844652     0.57820484
H     -2.81576775    -0.02984033     1.20411191
H     -2.86519940    -0.59103075    -1.54087514
H     -0.95075396    -3.16983287     0.98348960
H      1.69788763    -2.75897148     0.51910717
H      1.89546904    -0.42323022    -0.43436330
      15
Molecule       5596 -1504.25189390   NC1=C(CO)C=CO1
N     -0.30498825     1.16953687    -0.48210064
C     -0.21535523    -0.16227379    -0.12411274
C     -1.15925059    -1.04802641     0.32543620
C     -2.61782608    -0.74986832     0.47331792
O     -3.13398210     0.00888396    -0.63090541
C     -0.43224661    -2.26070357     0.59847135
C      0.86564210    -2.02183806     0.29916794
O      1.01106459    -0.72672424    -0.15198451
H      0.38153760     1.45156355    -1.16934899
H     -1.25048428     1.40175193    -0.76328049
H     -3.18377485    -1.68306049     0.60752814
H     -2.82401955    -0.12271953     1.34905276
H     -2.95657019    -0.50734872    -1.42535705
H     -0.84187506    -3.18775292     0.97096862
H      1.77020185    -2.60321984     0.33261162
      14
Molecule       5597 -1393.16201007   NC1=C(CO)N=CO1
N     -0.04194207     1.34812946    -0.14064277
C     -0.10636414    -0.02738607    -0.06646429
C     -1.13861123    -0.91421611     0.03654944
C     -2.60208425    -0.61201066     0.01544371
O     -2.90790322     0.46568712    -0.87907660
N     -0.60095123    -2.19563066     0.16305948
C      0.67401856    -2.02531477     0.13126242
O      1.06271001    -0.71854675    -0.00966720
H      0.73305014     1.69465961    -0.69115511
H     -0.93050949     1.72771508    -0.44666876
H     -3.15810501    -1.52428903    -0.23771646
H     -2.96586109    -0.27033773     0.99172781
H     -2.67256624     0.16764116    -1.76480133
H      1.46403365    -2.75566103     0.18851968
      15
Molecule       5600 -1510.66002060   OCC1=C(O)NC=C1
O      0.69244281    -0.07388308     0.70207184
C     -0.15330239     0.31786300    -0.40164105
C     -1.51886395    -0.27825923    -0.27655805
C     -1.74914877    -1.52234602     0.27439530
O     -0.89894713    -2.41473641     0.82803334
N     -3.08206734    -1.79503881     0.21741899
C     -3.73997114    -0.72774628    -0.37528292
C     -2.79883771     0.21914943    -0.68352083
H      0.29442370     0.29750313     1.49831676
H     -0.20266995     1.41251077    -0.48152286
H      0.38616542    -0.04310660    -1.28588923
H     -0.05253387    -1.94064192     0.90433646
H     -3.50459779    -2.62856789     0.58729949
H     -4.80734844    -0.74787417    -0.51658435
H     -2.99193283     1.16864491    -1.16046640
      14
Molecule       5601 -1398.32515798   OCC1=C(O)NC=N1
O      0.19483602     1.02800458     0.81499728
C     -0.01887263     0.03474534    -0.20941224
C     -1.40342987    -0.52023866    -0.11733733
C     -2.14815590    -0.59011819     1.03377043
O     -1.90687072    -0.20220211     2.30173450
N     -3.33854257    -1.17191479     0.68758227
C     -3.26941362    -1.43304995    -0.66225295
N     -2.12597813    -1.04976700    -1.16990136
H     -0.33907586     1.79430262     0.57585844
H      0.16818177     0.44372166    -1.21018445
H      0.75022474    -0.72327071    -0.01968405
H     -1.06153425     0.27798119     2.25657115
H     -4.10802791    -1.34527003     1.31251591
H     -4.08410704    -1.89655810    -1.19675031
      19
Molecule       5602 -1876.46729307   CCC1=CC=CN1C
C     -0.21873784     1.48534358     0.01004086
C      0.06411945    -0.02928807     0.01324209
C      0.78454356    -0.52412592    -1.20298529
C      2.12920583    -0.77003710    -1.39137772
C      2.31642652    -1.19159345    -2.73479339
C      1.07861857    -1.19329423    -3.33007146
N      0.14787338    -0.78748419    -2.40126668
C     -1.27242381    -0.67969365    -2.65779723
H      0.71441195     2.04921160    -0.07904054
H     -0.85995844     1.77545766    -0.82856963
H     -0.71941483     1.79160191     0.93454868
H      0.67958787    -0.27330860     0.88548024
H     -0.87976402    -0.57306516     0.15177925
H      2.89130706    -0.66028994    -0.63381423
H      3.24649338    -1.46806887    -3.20713142
H      0.77048029    -1.45260548    -4.33086811
H     -1.85139241    -1.25837748    -1.93087483
H     -1.61602456     0.36001862    -2.62367799
H     -1.48164681    -1.07750717    -3.65233196
      18
Molecule       5603 -1764.56603950   CCC1=CN=CN1C
C     -0.23336967     1.48611361     0.00244005
C      0.07300590    -0.02342612     0.02247233
C      0.78039403    -0.52503383    -1.19572158
C      2.10502843    -0.80633688    -1.42621926
N      2.31175949    -1.22613857    -2.71863399
C      1.12279553    -1.20204983    -3.27140698
N      0.15153057    -0.78559027    -2.40422049
C     -1.26102017    -0.67768489    -2.70267862
H      0.68876841     2.06392925    -0.10790491
H     -0.89323804     1.75559659    -0.82849283
H     -0.72421382     1.79490336     0.93090906
H      0.70653011    -0.24689900     0.88717427
H     -0.85898271    -0.58204725     0.18173603
H      2.91980650    -0.73161570    -0.72058731
H      0.88771721    -1.47579247    -4.29026403
H     -1.85733478    -1.27142458    -2.00293134
H     -1.60389016     0.36089552    -2.65887471
H     -1.43659163    -1.05743810    -3.71101010
      18
Molecule       5604 -1765.65351341   CCC1=NC=CN1C
C      0.08145749     1.52814615     0.11882588
C     -0.03881960     0.00425152    -0.06242434
C      0.66898647    -0.51718026    -1.27363789
N      0.07898599    -0.80722960    -2.41695600
C      1.08102223    -1.21491976    -3.26350968
C      2.29012507    -1.17390009    -2.62685026
N      2.02420173    -0.72828371    -1.34727294
C      3.02014391    -0.49056892    -0.32171884
H      1.12127608     1.83917200     0.26442789
H     -0.30256732     2.04852714    -0.76304755
H     -0.49096945     1.86051251     0.99041632
H      0.31691528    -0.50442635     0.84262519
H     -1.09066648    -0.26735820    -0.18257223
H      0.87329200    -1.52317272    -4.27705684
H      3.29243354    -1.41842008    -2.93905604
H      3.45346254     0.51277209    -0.40122143
H      2.57129063    -0.59758333     0.66736126
H      3.82342713    -1.22547221    -0.41373817
      17
Molecule       5605 -1685.06309981   CN1C=CC=C1CO
C     -0.02585701     1.42349779     0.06661639
N     -0.00868159    -0.02196062     0.03005096
C     -0.02531357    -0.78909385    -1.11362477
C     -0.00032363    -2.11215210    -0.74633450
C      0.03304679    -2.15554110     0.67481082
C      0.02693098    -0.85594574     1.12721255
C      0.05270008    -0.32100894     2.52386923
O      0.07843375    -1.42214138     3.41284449
H      0.86900705     1.82330832     0.55737970
H     -0.05341650     1.80428016    -0.95564229
H     -0.90757232     1.80121578     0.59706927
H     -0.05346780    -0.31706986    -2.08323587
H     -0.00534288    -2.95528902    -1.41998894
H      0.05844433    -3.02820837     1.30673354
H      0.93554382     0.32807991     2.67148674
H     -0.83150291     0.31669847     2.70831735
H      0.10169749    -1.07788896     4.30980309
      16
Molecule       5606 -1578.11352346   CN1C=CN=C1CO
C      0.16351151     1.42839686     0.09280163
N      0.10577369    -0.02320211     0.04741587
C      0.13652826    -0.80723788    -1.08315811
C      0.02721302    -2.10097426    -0.64489666
N     -0.06753367    -2.13496084     0.72358015
C     -0.02564680    -0.87449639     1.11333386
C     -0.09026069    -0.41807806     2.53581802
O      1.07215773     0.30252561     2.95184194
H      0.76283757     1.79415288    -0.74379754
H     -0.83674082     1.87044854     0.02546602
H      0.63425176     1.73475507     1.02759727
H      0.24079969    -0.37440376    -2.06499359
H      0.02129571    -3.00472425    -1.23517774
H     -0.92378485     0.27414519     2.69888190
H     -0.26620120    -1.30756285     3.15205885
H      1.82759733    -0.28241329     2.82684814
      16
Molecule       5607 -1572.77969297   CN1C=NC=C1CO
C     -0.02556151     1.43528443     0.06469355
N     -0.00941554    -0.01152252     0.04145894
C     -0.02799141    -0.80807382    -1.07128570
N     -0.00582237    -2.08367992    -0.77211591
C      0.02921623    -2.12843299     0.60341631
C      0.02753557    -0.86280353     1.13048024
C      0.05762054    -0.37351892     2.54115985
O      0.07519801    -1.50726326     3.38683713
H      0.87137343     1.83505707     0.54978768
H     -0.05514740     1.80433958    -0.96211744
H     -0.90650174     1.81448750     0.59361585
H     -0.05752752    -0.38387947    -2.06485720
H      0.05315917    -3.05973753     1.14547101
H      0.94576193     0.26300796     2.70746305
H     -0.82221795     0.26374593     2.74472187
H      0.10760918    -1.20020730     4.29699964
      18
Molecule       5608 -1750.75643861   CNC1=CC=CN1C
C     -0.68623019     0.84770272     0.03913988
N      0.58258424     0.11683929     0.15096539
C      1.00471814    -0.55282812    -1.01525967
C      1.79745073    -0.15820517    -2.07424436
C      1.92073142    -1.26993217    -2.95085393
C      1.19218035    -2.30148272    -2.40742719
N      0.64294599    -1.87000203    -1.22368520
C     -0.17800433    -2.66164304    -0.33338240
H     -0.68872501     1.60441927    -0.76001057
H     -1.49717485     0.14235908    -0.16545688
H     -0.90239521     1.33932299     0.99258512
H      1.31350487     0.74003881     0.47061219
H      2.23927852     0.81970665    -2.19443252
H      2.47812752    -1.30869790    -3.87424101
H      1.01537913    -3.30657575    -2.75659049
H      0.19939260    -3.68681842    -0.29396126
H     -0.12857290    -2.22004137     0.66343767
H     -1.22597655    -2.68845148    -0.65637888
      17
Molecule       5609 -1684.49583125   COC1=CC=CN1C
C     -0.24952206     0.62696400    -0.76311621
O      0.21930848     0.91186101     0.54225805
C      0.78869774    -0.13647380     1.18205905
C      1.04058754    -1.44227941     0.82517405
C      1.67837976    -2.04455102     1.95349900
C      1.78585922    -1.09403290     2.93365731
N      1.23062325     0.08246585     2.45940790
C      1.18533556     1.35347136     3.14956698
H      0.57262277     0.30755374    -1.41636471
H     -1.01395241    -0.16035458    -0.74501713
H     -0.68388293     1.55113940    -1.14728278
H      0.79759339    -1.91094160    -0.11401776
H      2.01018817    -3.06870090     2.02742812
H      2.19641037    -1.13499082     3.92948543
H      1.98406451     2.02652275     2.81664161
H      0.22626759     1.84440999     2.97001805
H      1.29783772     1.17842347     4.22128727
      16
Molecule       5610 -1571.66523616   COC1=CN=CN1C
C      0.78936001     0.66583285     0.27307532
O     -0.57257836     0.93070404    -0.02759978
C     -1.41643565    -0.07432954     0.28417795
C     -1.28682220    -1.32473246     0.83495348
N     -2.53156594    -1.92021267     0.91670938
C     -3.37441177    -1.04799470     0.42853228
N     -2.75294544     0.10825746     0.02170744
C     -3.35298496     1.28826218    -0.56403077
H      1.35190115     1.55080349    -0.02643039
H      0.92516344     0.48649518     1.34688065
H      1.14996805    -0.20818164    -0.28345212
H     -0.39329390    -1.82441200     1.17137755
H     -4.44327392    -1.17235887     0.33382446
H     -4.42950692     1.12801377    -0.64437817
H     -3.17067198     2.16955438     0.05791752
H     -2.94700482     1.47923425    -1.56174880
      16
Molecule       5611 -1577.52993965   COC1=NC=CN1C
C      0.00612954     1.34594341    -0.03009037
O      0.03658642    -0.08090049     0.01348166
C      0.65557064    -0.59491165     1.08645304
N      1.21346807     0.05571544     2.07451647
C      1.69841717    -0.93949790     2.90735526
C      1.42262237    -2.17421688     2.40079254
N      0.74063618    -1.94947510     1.20885637
C      0.21921761    -2.94276047     0.29286008
H      1.02073417     1.75458177    -0.04380894
H     -0.52223474     1.60393077    -0.94871530
H     -0.51970114     1.74849084     0.84052423
H      2.21809098    -0.69576594     3.82101246
H      1.63082829    -3.17312241     2.74622170
H     -0.55731434    -3.54889157     0.77109110
H     -0.21378004    -2.42898974    -0.56527433
H      1.01783973    -3.60490295    -0.05614951
      17
Molecule       5612 -1691.07150298   CC1=CNC=C1CO
C     -0.02739069     1.51403645     0.02273056
C     -0.00942875     0.01527237     0.01452288
C     -0.02459572    -0.80070609    -1.09405386
N      0.00135602    -2.10505074    -0.66817323
C      0.03282120    -2.14246381     0.70280114
C      0.02756892    -0.84557871     1.15840075
C      0.05589870    -0.41718687     2.59106188
O      0.07744229    -1.57315163     3.41697324
H      0.86186180     1.93345295     0.51047489
H     -0.06041308     1.91335182    -0.99521999
H     -0.89832925     1.91183714     0.55914664
H     -0.05166840    -0.55418319    -2.14394995
H     -0.00370778    -2.91040923    -1.26762565
H      0.05602374    -3.07087437     1.24713355
H      0.94046234     0.21656886     2.77991869
H     -0.82471251     0.21010418     2.81639371
H      0.10261083    -1.28264066     4.33263758
      16
Molecule       5613 -1619.39297886   CC1=COC=C1CO
C     -0.02514506     1.51956747     0.01567169
C     -0.00997952     0.02248359     0.01600380
C     -0.02571012    -0.80508562    -1.06251599
O     -0.00398797    -2.10960712    -0.68177419
C      0.02651314    -2.11783587     0.67832844
C      0.02459913    -0.85013712     1.16519978
C      0.05257426    -0.44350179     2.60252522
O      0.08631488    -1.61324528     3.40409755
H      0.86308301     1.93462621     0.50720474
H     -0.05208321     1.91260896    -1.00432290
H     -0.89855756     1.91682078     0.54686205
H     -0.05132519    -0.62377856    -2.12497929
H      0.04708090    -3.08342132     1.15212357
H      0.93214376     0.19561245     2.79342189
H     -0.83354289     0.17261940     2.83432693
H      0.10066048    -1.34361381     4.32646067
      19
Molecule       5614 -1880.79522587   CCC1=CNC=C1C
C     -0.00521846     1.57101743     0.07950897
C     -0.03502663     0.03659150    -0.03785045
C      0.68914066    -0.49203459    -1.24371406
C      0.11063451    -0.89681067    -2.42625856
N      1.10774913    -1.29004207    -3.28189877
C      2.32349235    -1.14720375    -2.66182985
C      2.10731825    -0.65311579    -1.39539921
C      3.16173509    -0.35646762    -0.37116730
H      1.02153670     1.94494713     0.14363728
H     -0.47007830     2.03542158    -0.79591009
H     -0.54234153     1.90941524     0.97216594
H      0.39569099    -0.39768735     0.87387555
H     -1.07874788    -0.29838928    -0.06690339
H     -0.92663031    -0.94094289    -2.72009742
H      0.96887820    -1.64367915    -4.21122292
H      3.24093378    -1.41278322    -3.16361945
H      3.23024134     0.71396560    -0.14127052
H      2.96479332    -0.87097489     0.57728777
H      4.14791836    -0.67841987    -0.71912968
      18
Molecule       5615 -1758.06002132   CCC1=CNC=C1N
C      0.07476633     1.54630897    -0.05146574
C     -0.00461358     0.01112741     0.04107373
C     -1.40591514    -0.52710856     0.03323518
C     -2.15383355    -0.92606881     1.12095326
N     -3.37436195    -1.35240413     0.67772594
C     -3.43901359    -1.22689345    -0.69524204
C     -2.23011274    -0.72200276    -1.12186634
N     -1.80452933    -0.51856862    -2.45369929
H      1.11471007     1.89013432    -0.05932326
H     -0.40600951     1.92124958    -0.96222807
H     -0.43447106     2.01347472     0.79733774
H      0.55612015    -0.42724423    -0.79464367
H      0.50545624    -0.31490388     0.95502518
H     -1.90147374    -0.94489927     2.16972665
H     -4.11107768    -1.70812611     1.25849680
H     -4.31954260    -1.51711764    -1.24546204
H     -2.57566336    -0.56333959    -3.10840374
H     -1.34049030     0.37398089    -2.57457353
      17
Molecule       5616 -1692.53548257   CCC1=CNC=C1O
C      0.00056435     1.58149301    -0.11829432
C     -0.03043036     0.04839589     0.02592712
C     -1.41803064    -0.52392485     0.03572966
C     -2.11893235    -1.02366853     1.11458129
N     -3.35996954    -1.40474159     0.68821587
C     -3.48694901    -1.17106165    -0.66537137
C     -2.29818460    -0.62419830    -1.08555082
O     -2.04141499    -0.23627293    -2.37318887
H      1.02860845     1.95738326    -0.14965797
H     -0.50687266     1.90246667    -1.03414162
H     -0.51480944     2.05725740     0.72140401
H      0.55885636    -0.39947097    -0.78902009
H      0.48681362    -0.24090606     0.94751893
H     -1.82169876    -1.13452623     2.14553705
H     -4.07054072    -1.81303167     1.26722222
H     -4.38726076    -1.40502600    -1.20703526
H     -1.09981401    -0.05869857    -2.45277050
      18
Molecule       5617 -1809.47438216   CCC1=COC=C1C
C      0.02306368     1.56788837     0.08925104
C     -0.05425671     0.03699105    -0.04680058
C      0.68051996    -0.49896198    -1.24114769
C      0.13728222    -0.92991611    -2.41079291
O      1.09907618    -1.33659977    -3.28125576
C      2.28894657    -1.16174854    -2.64650339
C      2.11104082    -0.65385013    -1.39842744
C      3.17591966    -0.34062279    -0.39318786
H      1.05839296     1.90904366     0.18636226
H     -0.40500396     2.05732772    -0.79089430
H     -0.52646240     1.90944402     0.97236923
H      0.34222614    -0.42469813     0.86670661
H     -1.10598965    -0.26522678    -0.10703717
H     -0.87890741    -1.01321329    -2.76160158
H      3.16588025    -1.44748323    -3.20493488
H      3.23061454     0.73193615    -0.17349092
H      2.99368321    -0.85231545     0.55907261
H      4.15995583    -0.65346805    -0.75360629
      17
Molecule       5618 -1687.04791226   CCC1=COC=C1N
C      0.01259591     1.54066237     0.12602516
C     -0.03793252     0.00977020    -0.03006681
C      0.68547207    -0.49765861    -1.24214401
C      0.15498756    -0.90091585    -2.42833758
O      1.11588127    -1.29909081    -3.29445422
C      2.31374530    -1.13907417    -2.65142765
C      2.11328780    -0.65855605    -1.39227825
N      3.05458622    -0.45220307    -0.37029793
H      1.04242021     1.90881825     0.19474834
H     -0.45043817     2.03417671    -0.73382987
H     -0.51438174     1.86035672     1.03071585
H      0.38762460    -0.45937077     0.86615174
H     -1.08517995    -0.30903211    -0.07486013
H     -0.86010853    -0.96639010    -2.78650005
H      3.19186740    -1.42360283    -3.20631968
H      4.00756040    -0.45568035    -0.71083749
H      2.89340446     0.40542547     0.14285498
      18
Molecule       5619 -1754.84591782   CNC1=CNC=C1C
C      0.05408634     1.41035919     0.06232427
N     -0.11334752    -0.02701464    -0.03548452
C      0.57789749    -0.67996083    -1.06605006
C      1.20848039    -0.11189484    -2.15453783
N      1.68814821    -1.14518776    -2.93596496
C      1.38254542    -2.34426065    -2.35442534
C      0.68931793    -2.10337162    -1.18930976
C      0.13946465    -3.11220181    -0.22931190
H      1.10786936     1.73212203     0.12844200
H     -0.38352730     1.89120205    -0.82025730
H     -0.47984324     1.78012493     0.94145664
H      0.01476062    -0.48837668     0.85526681
H      1.34680646     0.91637648    -2.44148739
H      2.18342489    -1.02931594    -3.80053208
H      1.67375126    -3.27828076    -2.80912148
H      0.61294284    -3.04922339     0.76058674
H     -0.93797151    -2.97677488    -0.07352454
H      0.29715018    -4.13099669    -0.59503614
      17
Molecule       5620 -1630.84753671   CNC1=CNC=C1N
C      0.03306678     1.36396926     0.06930175
N     -0.09906741    -0.07704253    -0.03776613
C      0.58251105    -0.69991431    -1.09319981
C      1.20666330    -0.12051861    -2.17831015
N      1.68610072    -1.14502994    -2.97212175
C      1.37071602    -2.35518054    -2.41857776
C      0.68861898    -2.12196414    -1.24542367
N      0.16919660    -3.11950690    -0.37143273
H      1.07919346     1.71189848     0.11964923
H     -0.43190749     1.83814348    -0.80242204
H     -0.49427002     1.71335077     0.96073380
H      0.08407307    -0.54340330     0.84204671
H      1.34675793     0.91088654    -2.45345076
H      2.16629350    -1.01700047    -3.84330916
H      1.64530613    -3.28648700    -2.88627076
H      0.79722612    -3.31835499     0.40209706
H     -0.71139420    -2.81345487     0.03096283
      16
Molecule       5621 -1566.36529118   CNC1=CNC=C1O
C     -0.58627949     1.02245381     0.04878045
N      0.40569405    -0.03134280    -0.18643686
C      0.91127155    -0.66635245     0.98297027
C      1.72912231    -0.21441900     2.00252807
N      1.89332562    -1.24683924     2.88187174
C      1.19661645    -2.36601364     2.45912600
C      0.58217216    -2.02097295     1.28010793
O     -0.20422778    -2.79539229     0.49041982
H     -0.20841048     1.86602048     0.64750899
H     -0.93822164     1.41037204    -0.91265051
H     -1.44242935     0.59587033     0.57916355
H      1.15619922     0.32345895    -0.76814844
H      2.20203855     0.74120253     2.16315450
H      2.44790122    -1.20657994     3.71713497
H      1.20761305    -3.28665820     3.01625814
H     -0.40241918    -2.23524704    -0.27622998
      17
Molecule       5622 -1684.05218206   CNC1=COC=C1C
C      0.04903819     1.41803132     0.05896260
N     -0.11040445    -0.02173585    -0.03576595
C      0.57789204    -0.67224357    -1.05831394
C      1.20790744    -0.13470484    -2.14381734
O      1.69379593    -1.13337254    -2.94744017
C      1.37593688    -2.30489162    -2.34860677
C      0.69176637    -2.10643911    -1.19132990
C      0.14935728    -3.13013310    -0.24557722
H      1.10062703     1.74008453     0.13860613
H     -0.37805653     1.89115617    -0.83240477
H     -0.49869286     1.78791227     0.92886506
H     -0.01142943    -0.48826959     0.85532185
H      1.37601798     0.87049826    -2.48757190
H      1.69662570    -3.19926792    -2.85881642
H      0.61299985    -3.05970534     0.74733150
H     -0.93122875    -3.01065912    -0.10341252
H      0.32913230    -4.14294396    -0.61600566
      16
Molecule       5623 -1561.89616874   CNC1=COC=C1N
C     -0.05502353     1.40929849     0.00741357
N      0.08379231    -0.03436716    -0.07695577
C      0.65814406    -0.67489784     1.02184879
C      1.29834542    -0.16621064     2.11348323
O      1.73909047    -1.17905624     2.91899560
C      1.37233463    -2.34973269     2.32459407
C      0.70847308    -2.10840246     1.16193160
N      0.08543647    -2.98442103     0.25250130
H      0.93927166     1.86790118     0.04450354
H     -0.56215657     1.77892927    -0.88692218
H     -0.61394093     1.74594289     0.89618508
H     -0.77511690    -0.49465889    -0.35453750
H      1.52235383     0.83258391     2.44451011
H      1.64104450    -3.25373372     2.84551737
H      0.26757784    -3.95695627     0.46770041
H      0.38944672    -2.80325458    -0.69916451
      17
Molecule       5624 -1687.35852945   COC1=CNC=C1C
C     -0.09224092     1.36410371     0.00645689
O     -0.03589837    -0.04550128     0.01352285
C      0.63394370    -0.59567320     1.06252512
C      1.26665684     0.02308087     2.12042762
N      1.79021799    -0.98344238     2.90696804
C      1.49622143    -2.20317817     2.36000101
C      0.77321032    -2.00898366     1.20429845
C      0.23207779    -3.04500265     0.26931065
H      0.91414982     1.80463258    -0.03847379
H     -0.65372904     1.65628534    -0.88295943
H     -0.60296509     1.74874790     0.90094820
H      1.38849842     1.06013584     2.37936636
H      2.30973296    -0.83715297     3.75259709
H      1.82002894    -3.11885201     2.82936477
H     -0.85871278    -2.98132199     0.18115027
H      0.63588135    -2.92778432    -0.74304438
H      0.48170320    -4.05249319     0.61466531
      16
Molecule       5625 -1563.92929942   COC1=CNC=C1N
C     -0.04144823     1.33247300    -0.04927838
O     -0.02687901    -0.07703664     0.00644237
C      0.61947956    -0.60933557     1.08308670
C      1.26557766     0.00859012     2.13338474
N      1.76125185    -0.99298033     2.93562637
C      1.42927786    -2.22567599     2.41706886
C      0.71905698    -2.02085510     1.25442144
N      0.12121818    -2.96990380     0.39961229
H      0.97834909     1.74100457    -0.09465364
H     -0.58306190     1.61139264    -0.95517828
H     -0.55190393     1.76040273     0.82520547
H      1.41668028     1.04776718     2.36737920
H      2.26994514    -0.84613582     3.78675687
H      1.71996145    -3.13922734     2.90887130
H      0.72574120    -3.76109803     0.21557012
H     -0.12606710    -2.53866824    -0.48300556
      15
Molecule       5626 -1498.59991611   COC1=CNC=C1O
C      0.06845347     1.31488915     0.01469110
O      0.00910430    -0.09548299    -0.03187956
C     -1.24599638    -0.62806623    -0.00013836
C     -2.48865484    -0.03468909     0.07007028
N     -3.41307239    -1.05447461     0.07023488
C     -2.78295582    -2.27846310     0.00391108
C     -1.43132675    -2.03799817    -0.04175139
O     -0.43546765    -2.96657607    -0.11493774
H      1.12368287     1.59182287    -0.01784671
H     -0.45249115     1.76211613    -0.84335761
H     -0.38113831     1.70022780     0.94047062
H     -2.78632804     0.99812928     0.11697281
H     -4.40586278    -0.92500189     0.12045837
H     -3.33104118    -3.20472607    -0.00657450
H      0.39740113    -2.48153403    -0.12653008
      16
Molecule       5627 -1616.00819278   COC1=COC=C1C
C      0.02324959     1.37281375    -0.03351378
O      0.01593168    -0.04270851    -0.02400035
C     -1.21234383    -0.60910855     0.00596241
C     -2.45178989    -0.03985356     0.02833783
O     -3.40085097    -1.02529809     0.05536629
C     -2.74108509    -2.21063911     0.04942418
C     -1.39364046    -2.03668960     0.01988990
C     -0.31185591    -3.06806322     0.00407994
H      1.06858436     1.68424568    -0.05766844
H     -0.49627228     1.76445921    -0.91866100
H     -0.45853191     1.77626519     0.86753510
H     -2.81601409     0.97160888     0.02913082
H     -3.35998011    -3.09328381     0.06877792
H      0.31116224    -2.97989725    -0.89286854
H      0.35615978    -2.95921721     0.86561340
H     -0.73175924    -4.07723713     0.02658102
      15
Molecule       5628 -1493.04018222   COC1=COC=C1N
C      0.04307044     1.34170339     0.00497051
O      0.01452212    -0.07324233    -0.03633829
C     -1.22505431    -0.62141187    -0.01815858
C     -2.46368073    -0.05490275     0.03270933
O     -3.41189862    -1.03275685     0.04709416
C     -2.75796153    -2.23331906     0.00290252
C     -1.40950619    -2.04722271    -0.03831147
N     -0.36292535    -2.96993060    -0.15549368
H      1.09259813     1.63896520    -0.01109312
H     -0.47260500     1.77053641    -0.86472390
H     -0.43175529     1.71884945     0.92095260
H     -2.81980587     0.95927623     0.06587534
H     -3.38022380    -3.11200876     0.00506841
H     -0.55024789    -3.85071506     0.30472954
H      0.50940255    -2.58406764     0.18290386
      16
Molecule       5629 -1568.03634890   NC1=CNC=C1CO
N      0.07440614     1.42217226     0.15072112
C      0.03362354     0.01333416     0.02858269
C     -1.07550348    -0.80369276    -0.00227863
N     -0.62758788    -2.10849484    -0.03250499
C      0.73951495    -2.13013752    -0.03414948
C      1.18740477    -0.82941066     0.00877746
C      2.61038321    -0.37584931     0.05702925
O      3.45676250    -1.51647971     0.01793872
H      0.69370195     1.84283049    -0.53409722
H     -0.84304659     1.83465069     0.03078073
H     -2.12745309    -0.56794381     0.00344629
H     -1.21825171    -2.91923500    -0.05502724
H      1.29643663    -3.05097740    -0.05918049
H      2.82927721     0.29845135    -0.79204180
H      2.78314678     0.21730990     0.97142172
H      4.36443456    -1.21423275     0.10865046
      15
Molecule       5630 -1496.65526427   NC1=COC=C1CO
N      0.06212355     1.42334206     0.14472600
C      0.02527265     0.02247994     0.02112145
C     -1.05315362    -0.81018734    -0.00754063
O     -0.64446379    -2.11496393    -0.03577549
C      0.71021935    -2.10269957    -0.03708069
C      1.18624681    -0.83055911     0.00155833
C      2.61364833    -0.39502244     0.04495659
O      3.43967953    -1.54591438    -0.01637537
H      0.71518514     1.85060951    -0.50215152
H     -0.84762393     1.84547511     0.00562975
H     -2.11719040    -0.64388893     0.00213040
H      1.20187801    -3.05935988    -0.06396984
H      2.82792520     0.28888855    -0.79689399
H      2.79534648     0.18336765     0.96658485
H      4.35320361    -1.26374716     0.08119958
      15
Molecule       5632 -1503.71600081   OCC1=CNC=C1O
O      0.15912531     1.36522059     0.21948981
C      0.01823633     0.05559864    -0.32255022
C     -1.37262368    -0.48543760    -0.17248939
C     -2.54316469     0.24545503    -0.12672971
N     -3.58797095    -0.62009152     0.02790852
C     -3.12098430    -1.91851476     0.08415786
C     -1.75072082    -1.85204195    -0.03650593
O     -0.83489039    -2.86717053    -0.03892693
H     -0.15156046     1.32189511     1.13024617
H      0.29787515     0.15596857    -1.37842518
H      0.73489980    -0.64959807     0.12487523
H     -2.69431129     1.31040146    -0.19085132
H     -4.55265421    -0.35465772     0.10688418
H     -3.78720635    -2.75707920     0.20504465
H     -1.29142177    -3.70059842     0.10874482
      14
Molecule       5633 -1430.64754322   OCC1=COC=C1O
O     -0.03949951     1.44633343     0.05883819
C      0.01948372     0.03013773    -0.00776760
C     -1.37664679    -0.49856581    -0.00445936
C     -2.53981787     0.20207309     0.05036773
O     -3.61327814    -0.62690012     0.03366008
C     -3.13184811    -1.90502628    -0.03416031
C     -1.77080594    -1.87668853    -0.05961749
O     -0.86201753    -2.88933572    -0.12370483
H      0.86105672     1.78190184     0.05607057
H      0.54237115    -0.30867658    -0.91749584
H      0.57738751    -0.39016559     0.84540036
H     -2.74695867     1.25654336     0.10260297
H     -3.86249941    -2.69573474    -0.05588394
H     -1.32660974    -3.73162499    -0.15289834
      19
Molecule       5634 -1878.88759709   CCN1C=CC=C1C
C     -0.07121053     1.57836825    -0.03611757
C      0.04624446     0.05068568    -0.01723868
N      0.71650879    -0.49079265    -1.18703262
C      0.08114673    -0.81831574    -2.36405737
C      1.02964473    -1.21358559    -3.27491308
C      2.29169818    -1.11802444    -2.62785086
C      2.07819879    -0.66774502    -1.34239717
C      3.05887908    -0.40866745    -0.24514872
H      0.91597291     2.04831577    -0.06292816
H     -0.62775030     1.91158146    -0.91681989
H     -0.59527018     1.93093844     0.85808305
H      0.58782418    -0.27610679     0.87553632
H     -0.94941849    -0.40145872     0.03491850
H     -0.99248898    -0.74395349    -2.44141485
H      0.83924192    -1.54489515    -4.28415777
H      3.25646973    -1.36268272    -3.04694320
H      3.06285371     0.63703584     0.08796274
H      2.87348924    -1.02895694     0.64134636
H      4.06541492    -0.64170847    -0.60022020
      18
Molecule       5635 -1757.13883742   CCN1C=CC=C1N
C     -0.00047313     1.59066057     0.04039908
C      0.02788117     0.06045070     0.00735075
N      0.69325132    -0.52094096     1.16283452
C      2.02998215    -0.84779729     1.22746842
C      2.32169195    -1.23432347     2.51266070
C      1.11488143    -1.15310355     3.26211839
C      0.12932745    -0.70827276     2.40663181
N     -1.23342566    -0.38355051     2.60952004
H      1.01399572     1.99623942     0.09512007
H     -0.48081098     1.98078417    -0.86288434
H     -0.56263644     1.93845624     0.91034214
H     -0.99271130    -0.32816177    -0.04039445
H      0.55204046    -0.29613361    -0.88476962
H      2.64834532    -0.78452755     0.34595406
H      3.28557058    -1.56110030     2.87174173
H      0.97448573    -1.40623927     4.30244840
H     -1.39804477    -0.16342573     3.58431518
H     -1.85250936    -1.15298281     2.36719214
      17
Molecule       5636 -1692.36982007   CCN1C=CC=C1O
C      0.00916681     1.55559054     0.03951951
C     -0.02138825     0.02542851    -0.00270118
N     -1.36860093    -0.52068687     0.01860741
C     -2.06235480    -0.95697609     1.13686325
C     -3.31775834    -1.33680717     0.74159756
C     -3.41543170    -1.12321246    -0.66807262
C     -2.19856120    -0.61989154    -1.06277601
O     -1.70352737    -0.22217229    -2.26789811
H      1.04349612     1.91420829     0.04237434
H     -0.49677926     1.97256628    -0.83522349
H     -0.48928092     1.92989382     0.93846272
H      0.47897404    -0.33544435    -0.90600341
H      0.51183520    -0.39418253     0.85547827
H     -1.58305055    -0.96142910     2.10228770
H     -4.08966571    -1.73377542     1.38273869
H     -4.26389313    -1.31801185    -1.30590118
H     -2.36959391    -0.40186616    -2.93766841
      18
Molecule       5637 -1768.17735649   CCN1C=CN=C1C
C     -0.12565736     1.58746919    -0.04793996
C      0.04921790     0.06712831    -0.00003674
N      0.71033001    -0.46992999    -1.17971400
C      0.09265498    -0.78777606    -2.37399949
C      1.09379339    -1.19028050    -3.21325817
N      2.31003942    -1.12693234    -2.57550657
C      2.05310309    -0.68876874    -1.35924574
C      3.07897235    -0.46569389    -0.29754532
H      0.84275565     2.09159868    -0.11466196
H     -0.72101911     1.88296791    -0.91655190
H     -0.63490387     1.93898389     0.85473246
H      0.63443341    -0.22100383     0.87770477
H     -0.92447134    -0.42427106     0.09331399
H     -0.97533591    -0.70383736    -2.49419857
H      1.00998196    -1.52808974    -4.23512955
H      3.12318920     0.57954102     0.03046137
H      2.89833210    -1.08164440     0.59165847
H      4.05238265    -0.73646655    -0.70815868
      16
Molecule       5638 -1586.24039859   CCN1C=CN=C1O
C     -0.13962307     1.55767443     0.00360358
C      0.02849614     0.03653805     0.01042153
N      0.68351391    -0.46862270    -1.18697903
C      0.08735997    -0.86050111    -2.38457381
C      1.11394627    -1.19741131    -3.21582167
N      2.33566631    -1.02322315    -2.58494264
C      2.02001668    -0.58795063    -1.39445233
O      2.87515374    -0.26458918    -0.40414407
H      0.83485812     2.05112988    -0.04504352
H     -0.73315807     1.88154848    -0.85620796
H     -0.64661522     1.88592142     0.91624752
H      0.62575778    -0.27550420     0.87127850
H     -0.94345963    -0.45961336     0.08987050
H     -0.98365281    -0.86483482    -2.49988963
H      1.05773900    -1.56069557    -4.23016570
H      3.75883692    -0.44553796    -0.74794731
      18
Molecule       5639 -1766.87088178   CCN1C=NC=C1C
C     -0.03636262     1.57629502    -0.00340449
C      0.02577295     0.04634645    -0.02162191
N      0.71298248    -0.48792209    -1.18714179
C      0.12327630    -0.85652049    -2.36472145
N      0.99554080    -1.25145255    -3.26111626
C      2.21583054    -1.13032257    -2.63911553
C      2.07825049    -0.66001275    -1.35680094
C      3.08578513    -0.38469391    -0.29252761
H      0.96597733     2.01303199     0.01627588
H     -0.55223092     1.95222928    -0.89145075
H     -0.57707731     1.92170194     0.88320676
H      0.52659512    -0.32614257     0.87730267
H     -0.98537010    -0.37224007    -0.01700786
H     -0.94919554    -0.81843804    -2.49400713
H      3.13457743    -1.39569532    -3.14175475
H      3.11020387     0.66994510     0.00859839
H      2.90971794    -0.97751582     0.61396462
H      4.08080861    -0.64253586    -0.66289956
      16
Molecule       5640 -1579.36603236   CCN1C=NC=C1O
C      0.00259516     1.55448099    -0.00266205
C     -0.01653627     0.02481647     0.02840638
N     -1.36300721    -0.52799248     0.02395514
C     -2.06977162    -1.04108961     1.08666990
N     -3.27182779    -1.42717964     0.74477409
C     -3.37972788    -1.15622225    -0.60555345
C     -2.20938251    -0.60259565    -1.05384900
O     -1.75534005    -0.15192701    -2.25203630
H      1.03476673     1.91766595     0.01397051
H     -0.47785144     1.92535441    -0.91144978
H     -0.52377373     1.96844359     0.86223027
H      0.52288093    -0.37833189    -0.83425332
H      0.47924202    -0.35075287     0.92812047
H     -1.63247087    -1.10399023     2.07228656
H     -4.27557030    -1.37625156    -1.16582067
H     -2.43721717    -0.30781201    -2.91256333
      16
Molecule       5641 -1597.12204030   CCN1C=CNC1=O
C     -0.12702534     1.57002064    -0.02920641
C      0.07314478     0.05275149    -0.01343201
N      0.69587106    -0.45476137    -1.22169020
C      0.09078801    -0.67084203    -2.45801750
C      1.03577152    -1.11484269    -3.31155699
N      2.23254185    -1.16727253    -2.60226251
C      2.05410404    -0.75613503    -1.28883188
O      2.88132893    -0.67631102    -0.39774614
H      0.83459548     2.08144057    -0.12612549
H     -0.76621246     1.87905521    -0.86248018
H     -0.59973923     1.89865669     0.90162397
H      0.73628072    -0.23329736     0.80706546
H     -0.88382015    -0.46173205     0.12997916
H     -0.96065701    -0.49865529    -2.61275383
H      0.96622499    -1.39863292    -4.34691470
H      3.12863705    -1.45852656    -2.94903044
      15
Molecule       5643 -1527.17795235   CCN1C=COC1=O
C     -0.01295435     1.57511027     0.12393535
C     -0.04005247     0.05568959    -0.05217147
N     -1.37979663    -0.50397057     0.01631771
C     -2.15981302    -0.72026038     1.15278114
C     -3.32985385    -1.21297179     0.73082443
O     -3.32394299    -1.31206329    -0.64298205
C     -2.10032915    -0.86280860    -1.10411638
O     -1.77925762    -0.81793266    -2.26270900
H      1.01627101     1.94152323     0.06333568
H     -0.59904266     2.06340941    -0.65938991
H     -0.42170863     1.87191611     1.09501807
H      0.34950492    -0.22260763    -1.03443207
H      0.58020398    -0.43419887     0.70662504
H     -1.80156396    -0.51148208     2.14631835
H     -4.22213908    -1.53075942     1.23970732
      15
Molecule       5644 -1622.26634472   C1C=CC2=CNC=C12
C     -0.05894116     1.52564229     0.01083882
C      1.41524281     1.91254347    -0.00120317
C      2.21781507     0.83115975    -0.01471102
C      1.39691711    -0.37278418    -0.01335506
C      1.44456347    -1.74665450    -0.02124381
N      0.13563308    -2.18183969    -0.01106227
C     -0.74028342    -1.11266146     0.00324099
C      0.02291897     0.02328953     0.00196475
H     -0.57125683     1.92800744     0.89540970
H     -0.58812129     1.93749561    -0.85931818
H      1.74475400     2.94420054     0.00119643
H      3.30070963     0.85066533    -0.02498768
H      2.26109110    -2.45035683    -0.03290156
H     -0.14430348    -3.14673301    -0.01361996
H     -1.80590401    -1.27856561     0.01260081
      14
Molecule       5645 -1549.57376530   C1C=CC2=COC=C12
C     -0.05683353     1.52131050     0.01077512
C      1.41436175     1.92009447    -0.00113174
C      2.23448163     0.85257502    -0.01485064
C      1.43014734    -0.36233483    -0.01383413
C      1.46061665    -1.71974372    -0.02159375
O      0.18000842    -2.20156440    -0.01195132
C     -0.67109951    -1.12792559     0.00210764
C      0.04268944     0.01997198     0.00156556
H     -0.57406236     1.91492428     0.89555094
H     -0.59088200     1.92457736    -0.85954301
H      1.73210531     2.95576949     0.00151426
H      3.31629025     0.88764759    -0.02502344
H      2.23644492    -2.46670612    -0.03314246
H     -1.71971671    -1.37569377     0.01079912
      13
Molecule       5646 -1393.46446964   N1C=C2NC=NC2=C1
N      0.00283588     1.34522531     0.00958045
C      1.27865197     1.88621447     0.00021548
C      2.11910589     0.79743767    -0.01366514
N      3.43090993     0.36019648    -0.02860394
C      3.36959469    -1.02401929    -0.03541770
N      2.16314061    -1.51992701    -0.02643041
C      1.34220964    -0.39907528    -0.01256229
C      0.00986827    -0.02964574     0.00223066
H     -0.83465485     1.90034626     0.02060053
H      1.43491183     2.95094721     0.00438219
H      4.26967449     0.91254248    -0.03375812
H      4.27900818    -1.60983729    -0.04729031
H     -0.90619119    -0.59531444     0.00803653
      12
Molecule       5647 -1322.81380603   N1C=C2OC=NC2=C1
N      0.01721962     1.34220347     0.00960154
C      1.30487545     1.85767112    -0.00019318
C      2.10365941     0.74516433    -0.01397951
O      3.41978760     0.37282454    -0.02880968
C      3.33906495    -1.00608428    -0.03543592
N      2.16471198    -1.53490695    -0.02697590
C      1.31551431    -0.42431576    -0.01266762
C     -0.00800109    -0.03535068     0.00229516
H     -0.80766250     1.91614148     0.02078683
H      1.49081038     2.91678238     0.00373600
H      4.29003461    -1.51720585    -0.04746014
H     -0.93692696    -0.57890808     0.00835678
      12
Molecule       5648 -1318.87618411   N1C=NC2=COC=C12
N     -0.02963884     1.38157062     0.01002842
C      1.29542059     1.79256601    -0.00042334
N      2.17571308     0.83295017    -0.01426384
C      1.40216629    -0.32442308    -0.01331271
C      1.47806710    -1.68769712    -0.02172418
O      0.21278707    -2.19237398    -0.01240269
C     -0.69640110    -1.16454921     0.00218896
C      0.00477584    -0.00038930     0.00207661
H     -0.83384836     1.98285461     0.02273645
H      1.53628034     2.84763583     0.00321250
H      2.27516370    -2.40993333    -0.03352311
H     -1.73238947    -1.45102396     0.01064973
      11
Molecule       5649 -1247.21021019   O1C=C2OC=NC2=C1
O     -0.01562443     1.34430139     0.00935235
C      1.26363098     1.84346776    -0.00009984
C      2.09473465     0.77454610    -0.01360938
O      3.41454853     0.42072999    -0.02796423
C      3.35031441    -0.96177178    -0.03471976
N      2.18741184    -1.51100475    -0.02646104
C      1.31918735    -0.41366686    -0.01252344
C      0.01469806    -0.02039667     0.00185453
H      1.36067761     2.91338077     0.00463754
H      4.30950463    -1.45826296    -0.04639890
H     -0.94035119    -0.51484743     0.00828196
      15
Molecule       5650 -1621.36963369   C1C=CC2=C1C=CN2
C     -0.05390190     1.52281099     0.01071969
C      1.42665443     1.88271567    -0.00153416
C      2.19693247     0.77301435    -0.01480698
C      1.30842873    -0.37360347    -0.01239733
C     -0.01637811     0.01966674     0.00237130
C     -0.81186007    -1.15154685     0.00374812
C      0.06482571    -2.22215480    -0.01034777
N      1.35985593    -1.73891787    -0.02014981
H     -0.55409397     1.94065275     0.89497918
H     -0.57087918     1.94997332    -0.85931809
H      1.78417812     2.90390325     0.00047797
H      3.27923040     0.74376049    -0.02531759
H     -1.88862023    -1.23201313     0.01362688
H     -0.12416259    -3.28380546    -0.01419810
H      2.18682689    -2.30946446    -0.03109301
      14
Molecule       5651 -1548.52833452   C1C=CC2=C1C=CO2
C     -0.05483552     1.53325810     0.01092416
C      1.43379207     1.86944719    -0.00175283
C      2.19022841     0.74953894    -0.01504859
C      1.26755422    -0.36643568    -0.01195977
C     -0.03705669     0.03199906     0.00283019
C     -0.81045215    -1.16680137     0.00392447
C      0.10056216    -2.18609530    -0.01026095
O      1.39035779    -1.70980819    -0.02030056
H     -0.54751059     1.95722419     0.89571033
H     -0.56454579     1.96646537    -0.85962216
H      1.80396946     2.88592942     0.00004279
H      3.26978497     0.69057295    -0.02585694
H     -1.88323725    -1.28592896     0.01369441
H      0.00778769    -3.25940330    -0.01501943
      14
Molecule       5652 -1506.87111842   C1C=CC2=C1N=CN2
C     -0.06189934     1.49315097     0.01065931
C      1.41236565     1.88133467    -0.00135802
C      2.21484252     0.79226497    -0.01484092
C      1.34987232    -0.37301281    -0.01278728
C      0.02762171    -0.00367700     0.00181686
N     -0.80254110    -1.08851513     0.00398565
C      0.02065997    -2.12092106    -0.00933969
N      1.34729626    -1.74443645    -0.02002969
H     -0.57316572     1.89272192     0.89612936
H     -0.58996668     1.90211044    -0.86054791
H      1.74758860     2.90996087     0.00091788
H      3.29675239     0.79483084    -0.02516889
H     -0.27116820    -3.16040898    -0.01206726
H      2.13696747    -2.36707295    -0.03090058
      13
Molecule       5653 -1434.15845870   C1C=CC2=C1N=CO2
C     -0.06493782     1.50209291     0.01074445
C      1.41927477     1.86519001    -0.00177164
C      2.20835890     0.76531510    -0.01501256
C      1.30819053    -0.36926355    -0.01212814
C      0.00621510     0.00738784     0.00239075
N     -0.80306015    -1.11137652     0.00445576
C      0.05066041    -2.09103136    -0.00883761
O      1.37536141    -1.72362536    -0.01974724
H     -0.56717488     1.91032560     0.89687796
H     -0.58420481     1.91933267    -0.86126442
H      1.76768722     2.88926940     0.00010240
H      3.28848305     0.73917828    -0.02558364
H     -0.14541003    -3.15108193    -0.01238858
      14
Molecule       5654 -1510.54267633   N1C=CC2=C1C=CN2
N     -0.01959877     1.37094444     0.00995481
C      1.28653080     1.82647025    -0.00027339
C      2.16066812     0.75811105    -0.01454794
C      1.33598077    -0.39894778    -0.01282797
C     -0.00310804    -0.00522581     0.00233900
C     -0.82779554    -1.16228487     0.00404738
C      0.04634116    -2.23064349    -0.01029842
N      1.35247060    -1.77511771    -0.02053413
H     -0.83268850     1.95889542     0.02115969
H      1.49447215     2.88468503     0.00344303
H      3.23708220     0.82546167    -0.02464071
H     -1.90420952    -1.22963472     0.01415110
H     -0.16160052    -3.28885804    -0.01405123
H      2.16556240    -2.36306955    -0.03154143
      13
Molecule       5655 -1438.11239587   N1C=CC2=C1C=CO2
N     -0.02317472     1.38021814     0.01021795
C      1.29185851     1.81422036    -0.00040337
C      2.15208323     0.73149480    -0.01480596
C      1.29852894    -0.39566246    -0.01263432
C     -0.02244804     0.00785804     0.00262246
C     -0.82397127    -1.17422245     0.00394161
C      0.08254103    -2.19560070    -0.01066900
O      1.38320964    -1.75282321    -0.02100846
H     -0.82616873     1.98218323     0.02153966
H      1.51596520     2.86888961     0.00319167
H      3.22853416     0.77442458    -0.02516781
H     -1.89680869    -1.28186479     0.01392517
H     -0.03607462    -3.26643265    -0.01544349
      13
Molecule       5656 -1398.09862707   N1C=NC2=C1C=CN2
N     -0.02609831     1.37914453     0.01010696
C      1.30244463     1.74896900    -0.00100302
N      2.13720566     0.72556915    -0.01462515
C      1.29717642    -0.34782720    -0.01196249
C     -0.04615108    -0.00248156     0.00308426
C     -0.82552368    -1.18921656     0.00452506
C      0.09760337    -2.21993760    -0.00996555
N      1.38702185    -1.71565162    -0.02003069
H     -0.80992860     2.00785484     0.02113991
H      1.59584187     2.78797642     0.00156765
H     -1.89738260    -1.30664864     0.01446950
H     -0.06814370    -3.28530551    -0.01391445
H      2.23012872    -2.26114745    -0.03121985
      12
Molecule       5657 -1325.28619334   N1C=CC2=C1N=CO2
N     -0.03000503     1.34555014     0.01007276
C      1.27757617     1.80608452    -0.00010854
C      2.17000287     0.74538354    -0.01480371
C      1.34080475    -0.39906004    -0.01320189
C      0.02269108    -0.02072392     0.00180694
N     -0.81429765    -1.11064891     0.00376925
C      0.03170567    -2.09971493    -0.01008391
O      1.36303663    -1.76697004    -0.02119489
H     -0.85291278     1.92112617     0.02140883
H      1.47812762     2.86536533     0.00392676
H      3.24427460     0.82216302    -0.02484973
H     -0.19016670    -3.15470993    -0.01390310
      12
Molecule       5658 -1324.57083254   N1C=NC2=C1C=CO2
N     -0.03019028     1.38961300     0.01026263
C      1.30531939     1.73978243    -0.00108593
N      2.12457474     0.70114613    -0.01456942
C      1.26447113    -0.34311518    -0.01171126
C     -0.06304615     0.01168868     0.00323523
C     -0.81881558    -1.19913224     0.00413410
C      0.13397346    -2.18118128    -0.01056528
O      1.41793361    -1.68767282    -0.02043671
H     -0.80512093     2.02960153     0.02138765
H      1.61498882     2.77363251     0.00136329
H     -1.88535049    -1.35550911     0.01378921
H      0.05936087    -3.25572013    -0.01563263
      12
Molecule       5659 -1283.66035271   N1C=NC2=C1N=CN2
N     -0.03636536     1.34581347     0.01003513
C      1.28452375     1.74832485    -0.00059019
N      2.15361661     0.74868300    -0.01460523
C      1.33978469    -0.34339848    -0.01263294
C     -0.00031192    -0.03120217     0.00218985
N     -0.81414434    -1.12328333     0.00411831
C      0.05494879    -2.12292538    -0.00986501
N      1.37583726    -1.72041367    -0.02056081
H     -0.84253897     1.94677074     0.02151633
H      1.55004830     2.79453140     0.00256499
H     -0.21057565    -3.16913195    -0.01302399
H      2.18201304    -2.32137240    -0.03181177
      11
Molecule       5660 -1209.67384877   N1C=NC2=C1N=CO2
N     -0.04138264     1.35410254     0.01025186
C      1.28746707     1.73629387    -0.00081122
N      2.14180157     0.72101393    -0.01472034
C      1.30575588    -0.34171941    -0.01223417
C     -0.01784892    -0.02040576     0.00256893
N     -0.80881808    -1.14348661     0.00424010
C      0.08746393    -2.09170090    -0.00974753
O      1.40511418    -1.70069351    -0.02061468
H     -0.83707518     1.96896983     0.02149498
H      1.56979836     2.77784224     0.00204394
H     -0.08575155    -3.15559018    -0.01382392
      12
Molecule       5661 -1364.19366295   O1C=CC2=C1C=CO2
O     -0.05381310     1.35537660     0.00992408
C      1.25790293     1.77607010    -0.00054791
C      2.14866211     0.73819467    -0.01464391
C      1.31377547    -0.41363719    -0.01276797
C      0.01262517     0.00248353     0.00202823
C     -0.82226119    -1.14934855     0.00393214
C      0.06849717    -2.18722350    -0.01025141
O      1.38021382    -1.76653035    -0.02065556
H      1.39298759     2.84467269     0.00383429
H      3.22299797     0.81867072    -0.02457580
H     -1.89659681    -1.22982473     0.01388763
H     -0.06658806    -3.25582586    -0.01467564
      11
Molecule       5662 -1250.22162813   O1C=NC2=C1C=CO2
O     -0.05543476     1.37388905     0.01001388
C      1.28087919     1.70602191    -0.00102247
N      2.12372492     0.71280372    -0.01457467
C      1.27881969    -0.35967720    -0.01220216
C     -0.02755610     0.01148710     0.00239880
C     -0.81937585    -1.16970835     0.00364970
C      0.11774700    -2.17020276    -0.01083253
O      1.41457140    -1.70048348    -0.02075038
H      1.50281455     2.76063981     0.00255483
H     -1.88857159    -1.30001512     0.01325465
H      0.02410835    -3.24304749    -0.01575583
      10
Molecule       5663 -1134.01252205   O1C=NC2=C1N=CO2
O     -0.07051594     1.33360407     0.00987399
C      1.25989732     1.69783040    -0.00092073
N      2.13490460     0.72789187    -0.01458903
C      1.31298959    -0.36197114    -0.01221719
C      0.00895706    -0.02127276     0.00216987
N     -0.81295820    -1.11113574     0.00450527
C      0.06205154    -2.08107544    -0.00891915
O      1.39246217    -1.71684760    -0.01998237
H      1.45463797     2.75773596     0.00270678
H     -0.13268873    -3.14098122    -0.01250576
      15
Molecule       5664 -1620.15603037   C1C=CC2=C1NC=C2
C     -0.07282263     1.50310931     0.01093378
C      1.40234777     1.89775805    -0.00132939
C      2.19720986     0.80876342    -0.01478383
C      1.36633298    -0.39556038    -0.01308708
C      0.04788855     0.01190914     0.00185634
N     -0.74933702    -1.09298291     0.00388148
C      0.05811491    -2.21771509    -0.01003425
C      1.37922585    -1.81816116    -0.02063581
H     -0.58654207     1.89829859     0.89805863
H     -0.60371341     1.90767057    -0.86173564
H      1.72393231     2.93060024     0.00099191
H      3.28024118     0.82080015    -0.02522434
H     -1.75422501    -1.10954048     0.01355031
H     -0.37937859    -3.20334027    -0.01107146
H      2.23150519    -2.48048154    -0.03236049
      14
Molecule       5665 -1505.92671667   C1C=CC2=C1NC=N2
C     -0.07723276     1.52092248     0.01101655
C      1.41240647     1.87700893    -0.00138136
C      2.18761921     0.77347872    -0.01476523
C      1.31205483    -0.39753381    -0.01269532
C      0.00933689     0.03018068     0.00211648
N     -0.74965175    -1.10819304     0.00335051
C      0.14191009    -2.16157405    -0.01101041
N      1.39866151    -1.76665850    -0.02086905
H     -0.57809869     1.93029024     0.89830520
H     -0.59503825     1.93983796    -0.86197586
H      1.75432010     2.90315941     0.00086182
H      3.26935174     0.75095021    -0.02526742
H     -1.75280196    -1.18640253     0.01258286
H     -0.19939614    -3.18615636    -0.01329269
      14
Molecule       5666 -1546.83656900   C1C=CC2=C1OC=C2
C     -0.07617603     1.47684034     0.01084511
C      1.39493804     1.88595965    -0.00125246
C      2.20599556     0.80759203    -0.01489555
C      1.38013277    -0.40306210    -0.01313306
C      0.07761439    -0.00526980     0.00160688
O     -0.77455032    -1.04860663     0.00450874
C      0.02668433    -2.16645106    -0.00898582
C      1.35050487    -1.83572378    -0.02018189
H     -0.59713190     1.85859478     0.89855982
H     -0.61421908     1.86784041    -0.86253806
H      1.70655104     2.92172739     0.00116188
H      3.28795531     0.83173699    -0.02532635
H     -0.49961392    -3.10635729    -0.00870932
H      2.17256598    -2.53436320    -0.03178507
      13
Molecule       5667 -1432.78170293   C1C=CC2=C1OC=N2
C     -0.08435202     1.49525013     0.01107376
C      1.40114001     1.87084087    -0.00185068
C      2.19684438     0.78013428    -0.01478617
C      1.33016951    -0.39807332    -0.01216781
C      0.04099572     0.01339248     0.00245080
O     -0.76999212    -1.07252010     0.00540225
C      0.12335059    -2.11629469    -0.00972266
N      1.37750736    -1.78413748    -0.01911337
H     -0.59280576     1.89082305     0.89940747
H     -0.61030458     1.89960873    -0.86299937
H      1.72875626     2.90149276    -0.00003772
H      3.27799239     0.77475602    -0.02527636
H     -0.30837671    -3.10440314    -0.01060289
      14
Molecule       5668 -1506.71737860   N1C=CC2=C1NC=C2
N     -0.04437393     1.34415365     0.00988908
C      1.26288281     1.83873340     0.00003805
C      2.15288891     0.79323837    -0.01432750
C      1.38156247    -0.41582633    -0.01343299
C      0.04862906    -0.01794300     0.00183844
N     -0.77586905    -1.10616171     0.00367288
C      0.04632895    -2.23638933    -0.01059771
C      1.36384286    -1.84984379    -0.02137130
H     -0.87658482     1.90433707     0.02272138
H      1.43074819     2.90367850     0.00420717
H      3.22740982     0.89370139    -0.02437749
H     -1.77901046    -1.11849544     0.01368462
H     -0.39709138    -3.21908025    -0.01164755
H      2.20745374    -2.52287028    -0.03342714
      13
Molecule       5669 -1391.85741789   N1C=CC2=C1NC=N2
N     -0.05313449     1.36488143     0.01014692
C      1.26869933     1.82789458    -0.00012216
C      2.14261891     0.76654315    -0.01431954
C      1.33429342    -0.41371697    -0.01288290
C      0.01528696     0.00459992     0.00225229
N     -0.76647859    -1.11939928     0.00366769
C      0.14116410    -2.17732742    -0.01090610
N      1.39354497    -1.79611673    -0.02109569
H     -0.87026414     1.94715657     0.02197918
H      1.45801036     2.88910867     0.00376171
H      3.21845367     0.84123885    -0.02441310
H     -1.76825530    -1.19517259     0.01289119
H     -0.21024952    -3.19857537    -0.01301062
      13
Molecule       5670 -1436.18970685   N1C=CC2=C1OC=C2
N     -0.04608518     1.31850918     0.01003613
C      1.25249155     1.83426371     0.00036232
C      2.16323447     0.80296319    -0.01449319
C      1.40693257    -0.41392039    -0.01394767
C      0.08509093    -0.03248077     0.00113716
O     -0.79087489    -1.04994960     0.00399895
C      0.02607010    -2.17934702    -0.01020572
C      1.34665718    -1.85488278    -0.02145803
H     -0.89616758     1.85228551     0.02126285
H      1.40353800     2.90140090     0.00496355
H      3.23524717     0.92261350    -0.02434373
H     -0.50759682    -3.11423900    -0.01015729
H      2.15959790    -2.56441647    -0.03343754
      12
Molecule       5671 -1321.07183975   N1C=CC2=C1OC=N2
N     -0.05688713     1.33775251     0.01020794
C      1.25797628     1.82126410     0.00019775
C      2.15221502     0.77325734    -0.01454031
C      1.35693084    -0.41281785    -0.01327676
C      0.04857226    -0.01227662     0.00172628
O     -0.78671818    -1.07071547     0.00404152
C      0.12128765    -2.13014591    -0.01011362
N      1.37130402    -1.80890389    -0.02115506
H     -0.89118997     1.89616364     0.02122145
H      1.43168655     2.88478304     0.00442196
H      3.22619036     0.86693168    -0.02460776
H     -0.32591105    -3.11078807    -0.01096910
      12
Molecule       5672 -1276.82740210   N1C=NC2=C1NC=N2
N     -0.05733041     1.36912066     0.01041034
C      1.28883204     1.74536550    -0.00074610
N      2.12271018     0.73454980    -0.01440455
C      1.30196719    -0.37055499    -0.01227127
C     -0.02411590     0.00337913     0.00273751
N     -0.76600662    -1.14379515     0.00384930
C      0.18524568    -2.16787434    -0.01096519
N      1.42439750    -1.74161963    -0.02081693
H     -0.84751140     1.98959787     0.02161144
H      1.56121509     2.79010629     0.00219842
H     -1.76395843    -1.26004760     0.01284436
H     -0.12835528    -3.20099239    -0.01342914
      12
Molecule       5673 -1319.79234794   N1C=NC2=C1OC=C2
N     -0.05435902     1.32457567     0.01023811
C      1.27067956     1.75573770    -0.00044478
N      2.14565201     0.77657558    -0.01473783
C      1.37107637    -0.36795600    -0.01294735
C      0.04524093    -0.03463620     0.00212109
O     -0.79267884    -1.07860525     0.00505602
C      0.07333089    -2.17780594    -0.00933862
C      1.38345554    -1.80748400    -0.02064333
H     -0.87853428     1.89987379     0.02140866
H      1.50404163     2.80987725     0.00291254
H     -0.42629248    -3.13117405    -0.00931022
H      2.22411702    -2.48302320    -0.03268398
      12
Molecule       5674 -1363.49900996   O1C=CC2=C1OC=C2
O     -0.08505626     1.27849218     0.00985545
C      1.20951566     1.79540783     0.00007327
C      2.15292058     0.81323658    -0.01451865
C      1.42366769    -0.42994520    -0.01372978
C      0.11846111    -0.03879772     0.00109053
O     -0.77603880    -1.02703055     0.00480703
C      0.02083772    -2.17071858    -0.00866804
C      1.34895102    -1.86928021    -0.02031950
H      1.25879479     2.87047666     0.00527248
H      3.21931547     0.97518986    -0.02421758
H     -0.52930955    -3.09568654    -0.00791448
H      2.15049636    -2.59102232    -0.03191658
      11
Molecule       5675 -1246.87700266   O1C=CC2=C1OC=N2
O     -0.09455679     1.30164656     0.00988002
C      1.22085276     1.78178495     0.00011603
C      2.14279948     0.77671245    -0.01447491
C      1.36634558    -0.43381665    -0.01348412
C      0.07900518    -0.01597126     0.00113034
O     -0.78384573    -1.04078167     0.00383584
C      0.09997037    -2.12201692    -0.01002382
N      1.35941745    -1.82871890    -0.02091742
H      1.29742611     2.85514315     0.00530750
H      3.21257686     0.90966160    -0.02412706
H     -0.36954146    -3.09194188    -0.01062377
      10
Molecule       5676 -1129.86091941   O1C=NC2=C1OC=N2
O     -0.10120931     1.31431001     0.01003759
C      1.24882748     1.70661450    -0.00053128
N      2.12279864     0.75271764    -0.01450018
C      1.33129756    -0.38681866    -0.01294439
C      0.03833773    -0.01439933     0.00157248
O     -0.78668599    -1.06527768     0.00380159
C      0.14777866    -2.11560248    -0.01052903
N      1.39529334    -1.77276860    -0.02112422
H      1.40606121     2.77237058     0.00378734
H     -0.28605512    -3.10168789    -0.01157816
      15
Molecule       5677 -1624.01207606   C1C=CC2=CC=CN12
C     -0.06181927     1.45741167     0.01052927
C      1.39739348     1.87336701    -0.00121819
C      2.18893229     0.78578439    -0.01467261
C      1.36544556    -0.40752601    -0.01327492
C      1.37871543    -1.78860130    -0.02072378
C      0.01671396    -2.20499080    -0.00997818
C     -0.78244434    -1.07593884     0.00384470
N      0.04930306     0.00757037     0.00154623
H     -0.59116035     1.81599077     0.90283340
H     -0.60817742     1.82567186    -0.86746010
H      1.70618489     2.90879830     0.00140887
H      3.27011142     0.78006107    -0.02505217
H      2.25039815    -2.42412822    -0.03246290
H     -0.34294743    -3.22303675    -0.01204844
H     -1.85564019    -0.97021634     0.01471067
      14
Molecule       5678 -1509.67294820   C1C=CC2=CN=CN12
C     -0.05909160     1.47055404     0.01057206
C      1.40248846     1.88033501    -0.00109756
C      2.19757702     0.79571952    -0.01468808
C      1.37388323    -0.39780785    -0.01345458
C      1.32528196    -1.77246069    -0.02051607
N      0.01405828    -2.19294669    -0.01023398
C     -0.72263173    -1.09765757     0.00271972
N      0.05391465     0.01723627     0.00141356
H     -0.58802821     1.82643327     0.90337687
H     -0.60491994     1.83628180    -0.86797204
H      1.71186004     2.91598573     0.00167762
H      3.27827278     0.79282475    -0.02501517
H      2.14161274    -2.47766494    -0.03217570
H     -1.80170232    -1.06520015     0.01318539
      14
Molecule       5679 -1510.87651137   C1C=CC2=NC=CN12
C     -0.06604531     1.46883034     0.01062083
C      1.40412230     1.85310762    -0.00124690
C      2.17833470     0.75443648    -0.01477772
C      1.31636614    -0.41636077    -0.01305964
N      1.40914979    -1.72905037    -0.02119346
C      0.09837475    -2.15517160    -0.01095670
C     -0.78284193    -1.09424111     0.00317634
N      0.01739369     0.02003006     0.00172956
H     -0.58449959     1.83910980     0.90354385
H     -0.60138787     1.84901103    -0.86806234
H      1.72933819     2.88351037     0.00138495
H      3.25758743     0.71462483    -0.02530337
H     -0.14782956    -3.20656738    -0.01435878
H     -1.85886597    -1.04642960     0.01364347
      15
Molecule       5680 -1622.40941688   C1C=CN2C=CC=C12
C     -0.04810456     1.52375367     0.01075974
C      1.43406501     1.86963460    -0.00145484
C      2.16140876     0.74620088    -0.01464920
N      1.31512151    -0.37243963    -0.01279478
C      1.41081988    -1.74028309    -0.02124916
C      0.12134498    -2.22853423    -0.01164706
C     -0.78102278    -1.11788247     0.00313968
C     -0.01058221     0.01915915     0.00204178
H     -0.55215721     1.93346340     0.89600549
H     -0.56890712     1.94322994    -0.86010015
H      1.82559091     2.87568402     0.00039822
H      3.23334196     0.61257379    -0.02562668
H      2.36500549    -2.24151732    -0.03314354
H     -0.15244656    -3.27287033    -0.01482218
H     -1.85907815    -1.16772903     0.01317036
      14
Molecule       5681 -1509.14395772   C1C=CN2C=CN=C12
C     -0.05140776     1.49636883     0.01055595
C      1.42301246     1.86773739    -0.00149786
C      2.17598562     0.75978899    -0.01468780
N      1.34332927    -0.37393518    -0.01285874
C      1.38470412    -1.74923132    -0.02061224
C      0.06285560    -2.13013188    -0.00989723
N     -0.78491252    -1.03568613     0.00397003
C      0.02135407    -0.00438364     0.00178353
H     -0.56847771     1.88408988     0.89667130
H     -0.58522518     1.89356173    -0.86132038
H      1.79612517     2.88062940     0.00039483
H      3.25007988     0.64973637    -0.02555742
H      2.30478005    -2.30824308    -0.03244419
H     -0.32775760    -3.13652636    -0.01148924
      14
Molecule       5682 -1507.89333135   C1C=CN2C=NC=C12
C     -0.04709378     1.53306234     0.01072369
C      1.43613925     1.87645321    -0.00159100
C      2.17069879     0.75849478    -0.01464093
N      1.32084739    -0.36269622    -0.01255913
C      1.35239542    -1.72620847    -0.02016874
N      0.13284735    -2.22195335    -0.01113284
C     -0.72399806    -1.13700858     0.00286079
C     -0.00752155     0.02935170     0.00225202
H     -0.54999242     1.94256491     0.89628929
H     -0.56677387     1.95203013    -0.86061133
H      1.82545837     2.88394356     0.00011308
H      3.24253169     0.62870328    -0.02558868
H      2.27079829    -2.29273513    -0.03199929
H     -1.79423197    -1.27385688     0.01236321
      13
Molecule       5683 -1396.20731353   N1C=CN2C=CN=C12
N     -0.01597820     1.33866206     0.00980844
C      1.29072269     1.80988678    -0.00022294
C      2.13985185     0.74687928    -0.01449150
N      1.34635157    -0.39591855    -0.01318814
C      1.35433340    -1.78401665    -0.02100756
C      0.02274529    -2.13344317    -0.01008270
N     -0.82235464    -1.03840138     0.00438773
C      0.02043433    -0.03186470     0.00179095
H     -0.85266533     1.89199045     0.02139012
H      1.50920829     2.86373208     0.00357139
H      3.21480874     0.71727339    -0.02516482
H      2.26232728    -2.36052827    -0.03308717
H     -0.37975676    -3.13561041    -0.01182715
      12
Molecule       5684 -1322.62680821   O1C=CN2C=CN=C12
O     -0.05490742     1.30879359     0.00962469
C      1.24510904     1.77243190    -0.00012055
C      2.12771825     0.75200362    -0.01423713
N      1.35940821    -0.40982155    -0.01339438
C      1.35874907    -1.79671815    -0.02100997
C      0.02363993    -2.13098940    -0.00992880
N     -0.80980685    -1.02142579     0.00396052
C      0.04314150    -0.03956713     0.00122733
H      1.36887239     2.84056588     0.00463371
H      3.20328786     0.76143137    -0.02447125
H      2.26075288    -2.38240771    -0.03292525
H     -0.39344085    -3.12655379    -0.01133303
      17
Molecule       5685 -1752.34466508   C1CC2=C(C1)C=CN2
C      0.03425367     1.51371701    -0.05362966
C      1.54338609     1.91866710     0.03296986
C      2.11672717     0.68646852     0.65472263
C      1.27762150    -0.39651876     0.65964453
C     -0.04125042    -0.04735942     0.02722835
C      1.99191049    -1.49532288     1.21253449
C      3.25095981    -1.02614861     1.52632712
N      3.32390810     0.30812205     1.17467667
H     -0.49132703     1.93915608     0.80664991
H     -0.44633961     1.90983503    -0.95211215
H      1.96609427     2.11515846    -0.96299787
H      1.68377840     2.83501034     0.61860018
H     -0.91600925    -0.37386436     0.60059644
H     -0.14322460    -0.49194997    -0.97246036
H      1.64388822    -2.50453241     1.37378367
H      4.09415236    -1.52123890     1.98158988
H      4.12619829     0.89670684     1.31349975
      16
Molecule       5686 -1680.14719063   C1CC2=C(C1)C=CO2
C      0.04637026     1.51601507    -0.07044729
C      1.55746646     1.91195312     0.06300558
C      2.09274780     0.65744664     0.65971461
C      1.25944431    -0.40843423     0.65816858
C     -0.05863387    -0.04744521     0.03562103
C      2.01000110    -1.49763607     1.20961461
C      3.23750520    -0.97877254     1.49829241
O      3.31066857     0.34890577     1.16160251
H     -0.50877593     1.96562440     0.75757773
H     -0.39413447     1.89572061    -0.99535413
H      2.01286405     2.13209073    -0.91203609
H      1.69565692     2.80245978     0.68536631
H     -0.93060401    -0.34789824     0.62629456
H     -0.17872876    -0.50903490    -0.95327797
H      1.70065885    -2.51723588     1.38101462
H      4.13050872    -1.39319743     1.93645228
      16
Molecule       5687 -1638.90538580   C1CC2=C(C1)N=CN2
C      0.03503975     1.49787409    -0.06780880
C      1.53883255     1.94484024     0.03765835
C      2.13244807     0.72269355     0.65244354
C      1.31187320    -0.36392896     0.66668393
C     -0.02458718    -0.06388720     0.05669474
N      1.94136926    -1.46895372     1.18430591
C      3.14938563    -1.03803649     1.48370686
N      3.32798356     0.29077476     1.17339687
H     -0.51861005     1.94239598     0.76409955
H     -0.42812453     1.85816488    -0.98954670
H      1.96693755     2.16277461    -0.95060368
H      1.64515035     2.85797686     0.63448996
H     -0.87489178    -0.38743674     0.66556826
H     -0.13977412    -0.54328019    -0.92414212
H      3.93736688    -1.62559703     1.93167281
H      4.16416797     0.82752867     1.32961938
      15
Molecule       5688 -1566.98213299   C1CC2=C(C1)N=CO2
C      0.10674467     1.45360315    -0.26898504
C      1.50500959     1.97841759     0.23536983
C      2.11905262     0.68584930     0.63253393
C      1.30199137    -0.38211097     0.64129544
C     -0.09143163    -0.02740507     0.22795245
N      1.99457304    -1.49881155     1.08806378
C      3.18265304    -1.03250885     1.31682057
O      3.35010074     0.30336514     1.06942942
H     -0.70493614     2.10446960     0.06274061
H      0.10135165     1.46672614    -1.36184662
H      2.04610655     2.51476470    -0.55098457
H      1.40467683     2.66915839     1.08236799
H     -0.79254620    -0.08350271     1.06962560
H     -0.49641565    -0.66582636    -0.56335262
H      4.05379231    -1.56227521     1.66902894
      16
Molecule       5689 -1623.80499794   C1CC2=C(N1)C=CN2
C      0.03075197     1.43568960     0.08672912
C      1.51020321     1.89783136    -0.11968334
C      2.19063108     0.57717510     0.04990220
C      1.30882144    -0.46224865    -0.07031248
N     -0.01284506    -0.00517748    -0.29579894
C      2.03984253    -1.67816513    -0.07870839
C      3.37225491    -1.31505544     0.02802198
N      3.46191966     0.05798789     0.07632557
H     -0.23158762     1.56761719     1.14660318
H     -0.67588476     2.01465882    -0.51398869
H      1.65647078     2.31823207    -1.12589789
H      1.78511868     2.67720498     0.59943872
H     -0.71999751    -0.50819676     0.22750117
H      1.66707261    -2.68804859    -0.14925761
H      4.25730316    -1.92709462     0.09975595
H      4.31496388     0.57302695     0.19976561
      15
Molecule       5690 -1551.12371369   C1CC2=C(N1)C=CO2
C      0.03582203     1.44054786     0.06713187
C      1.53218992     1.88278178    -0.08351780
C      2.16622832     0.54455602     0.08056644
C      1.28730284    -0.47425936    -0.05742516
N     -0.02398574    -0.01224922    -0.29531584
C      2.05245684    -1.68162521    -0.06846832
C      3.35029638    -1.26747087     0.05647749
O      3.44670137     0.09343952     0.12755150
H     -0.27111382     1.58878008     1.11126054
H     -0.63588646     2.01849760    -0.57200910
H      1.72371952     2.31765375    -1.07483019
H      1.80443077     2.63634338     0.66205351
H     -0.74262766    -0.49874408     0.22786699
H      1.71781910    -2.70395305    -0.14781563
H      4.28309165    -1.80195556     0.13120276
      15
Molecule       5691 -1511.55233906   C1CC2=C(N1)N=CN2
C      0.01915783     1.41366051     0.05144055
C      1.49943882     1.92001558    -0.09816568
C      2.19868545     0.60837968     0.04500489
C      1.33888482    -0.43446733    -0.12036827
N      0.01521801    -0.02091339    -0.35735392
N      1.96943275    -1.64212033    -0.15284900
C      3.24832738    -1.32245836    -0.01986041
N      3.45108741     0.02994628     0.07335772
H     -0.28049053     1.52012318     1.10353500
H     -0.67738286     1.99003513    -0.56243543
H      1.66237740     2.37788556    -1.08466795
H      1.73194238     2.67995809     0.65521804
H     -0.68926266    -0.56521833     0.12624016
H      4.06642228    -2.02490042     0.03342792
H      4.33775123     0.48376566     0.21054874
      14
Molecule       5692 -1438.78947858   C1CC2=C(N1)N=CO2
C      0.03457508     1.42177325     0.06388263
C      1.52998993     1.90516606    -0.06041423
C      2.18372049     0.57722615     0.08990814
C      1.32320215    -0.44569570    -0.06301925
N      0.00599975    -0.03332232    -0.29915971
N      1.99263599    -1.64927797    -0.09484106
C      3.23623198    -1.27895042     0.02667901
O      3.45065905     0.06285224     0.11990388
H     -0.29370709     1.56283583     1.10167959
H     -0.63473230     1.98704444    -0.58803598
H      1.72248309     2.36015280    -1.04179589
H      1.77015643     2.65272259     0.70154963
H     -0.70295749    -0.54956676     0.20816933
H      4.11119720    -1.90711339     0.08067722
      16
Molecule       5693 -1624.40238695   C1CC2=C(N1)NC=C2
C      0.00178642     1.39504632    -0.15251152
C      1.46533798     1.89655238     0.11735817
C      2.22477780     0.60207549    -0.00193861
C      1.32817845    -0.42874669     0.01301932
N     -0.04173206    -0.09258651     0.04333999
N      1.98880330    -1.61794606    -0.05613266
C      3.35023683    -1.34297366    -0.10801510
C      3.52404889     0.02493500    -0.07671175
H     -0.74528388     1.87761715     0.48218823
H     -0.26280257     1.59897026    -1.19514547
H      1.74447232     2.66033558    -0.61538714
H      1.56972443     2.35622205     1.11088276
H     -0.46451487    -0.31861457     0.94103819
H      1.57302400    -2.53030686    -0.11795063
H      4.06772353    -2.14484673    -0.16985892
H      4.47743452     0.53082749    -0.10436356
      15
Molecule       5694 -1553.17629716   C1CC2=C(N1)OC=C2
C      0.00351206     1.40934776     0.06206580
C      1.48158954     1.92316499    -0.07801740
C      2.24243772     0.63061682     0.03561971
C      1.35712441    -0.38616288    -0.07202323
N      0.02322919    -0.04989066    -0.28092530
O      1.93098047    -1.59641326    -0.09954819
C      3.29322423    -1.33854754    -0.00046934
C      3.53022936     0.00184315     0.06808914
H     -0.33504679     1.54825959     1.09659162
H     -0.68794122     1.93823957    -0.59763907
H      1.63402218     2.40675796    -1.05199268
H      1.70799372     2.67146095     0.68826561
H     -0.64692650    -0.59234472     0.25239962
H      3.92018189    -2.21251105     0.03202537
H      4.50419591     0.45989703     0.14987603
      14
Molecule       5695 -1438.86854478   C1CC2=C(N1)OC=N2
C      0.01467336     1.41340989     0.03989473
C      1.51142138     1.90054844    -0.04303045
C      2.21762444     0.58245086     0.06599482
C      1.32256205    -0.41417209    -0.05439937
N      0.00049041    -0.06171296    -0.27708916
O      1.94970652    -1.60564177    -0.09442208
C      3.28428383    -1.23506885     0.01583017
N      3.49319783     0.03966334     0.09705073
H     -0.36828669     1.57660719     1.05383881
H     -0.63402971     1.94284496    -0.66055974
H      1.70951702     2.39836672    -1.00041079
H      1.73466236     2.62141706     0.74928931
H     -0.68701629    -0.57280837     0.26519574
H      3.99270986    -2.04608483     0.04605194
      15
Molecule       5696 -1558.10412902   C1CC2=C(NC=C2)O1
C      0.04396444     1.34309543    -0.17185770
C      1.48106075     1.87424755     0.16414369
C      2.14143262     0.59670885     0.60810634
C      1.16560023    -0.34523213     0.70944943
N      1.66268559    -1.51581948     1.17775886
C      3.03059359    -1.32118780     1.38901632
C      3.34767155    -0.02390623     1.04987124
O     -0.10352920    -0.00070874     0.39240692
H     -0.75757031     1.95564353     0.24517793
H     -0.10001398     1.25636123    -1.25385234
H      1.92801186     2.34243052    -0.71944861
H      1.45186150     2.63890382     0.95156290
H      1.15490946    -2.36972090     1.32425241
H      3.64483135    -2.13069506     1.74628728
H      4.33426603     0.40957615     1.11212007
      14
Molecule       5697 -1442.66183952   C1CC2=C(NC=N2)O1
C      0.04868678     1.36129599    -0.15000083
C      1.51896812     1.84403464     0.13679481
C      2.12012455     0.54974908     0.60345176
C      1.13465974    -0.37175490     0.68572971
N      1.68087623    -1.52789879     1.15320523
C      3.02919521    -1.22815951     1.33570611
N      3.31754369     0.01395342     1.01616667
O     -0.12019329    -0.01977063     0.34679976
H     -0.70837397     1.96794742     0.34965830
H     -0.16419786     1.33596725    -1.22203888
H      1.97262093     2.25627479    -0.77056499
H      1.54071979     2.63295733     0.89831086
H      1.22516791    -2.40829229     1.32110013
H      3.72224886    -1.97123365     1.69834326
      15
Molecule       5698 -1556.88111307   C1CC2=C(O1)C=CN2
C      0.06585389     1.35949210    -0.18282832
C      1.49778136     1.87057092     0.20385707
C      2.09146892     0.55399029     0.58557283
C      1.12000416    -0.39497625     0.71098708
O     -0.13786515     0.04667659     0.40039920
C      1.68357230    -1.59071772     1.21225835
C      3.02912646    -1.30510760     1.38696494
N      3.27014602     0.00128020     1.02353887
H     -0.73566701     2.01031944     0.17268869
H     -0.01253661     1.26139325    -1.27234095
H      1.96651705     2.37718069    -0.64704401
H      1.46874657     2.58911284     1.03564296
H      1.19959815    -2.53073494     1.42141677
H      3.83494656    -1.94030360     1.71816371
H      4.17589295     0.43456762     1.01064667
      14
Molecule       5699 -1483.39285164   C1CC2=C(O1)C=CO2
C      0.05272029     1.38815308    -0.10996681
C      1.55641588     1.81645578     0.06959149
C      2.04633138     0.54889624     0.67696674
C      1.12475732    -0.43206735     0.61452593
O     -0.06540036    -0.05842626     0.06943924
C      1.72259274    -1.62457140     1.11582945
C      2.99646343    -1.24056941     1.43985994
O      3.22055949     0.08207508     1.17339635
H     -0.57285443     1.86470271     0.65176693
H     -0.34465745     1.62854670    -1.09764747
H      2.03752811     2.05471186    -0.88844517
H      1.63458758     2.70417147     0.70585253
H      1.30091285    -2.60975222     1.22969499
H      3.82911836    -1.77181286     1.87021252
      14
Molecule       5700 -1444.24881096   C1CC2=C(O1)N=CN2
C      0.04484738     1.36237245    -0.10233166
C      1.53948074     1.84543872     0.03763983
C      2.08746037     0.61328128     0.67387450
C      1.18940165    -0.40332144     0.60847922
O     -0.01265539    -0.08175266     0.05949980
N      1.67229860    -1.58998451     1.04613235
C      2.92038184    -1.29331022     1.38436227
N      3.23459149     0.02276094     1.16344530
H     -0.56803294     1.81136546     0.68694158
H     -0.39189901     1.60438558    -1.07288535
H      1.99245026     2.07003664    -0.93801196
H      1.58987348     2.75963368     0.63884047
H      3.63240745    -1.98469312     1.80830211
H      4.11124446     0.46330147     1.38378659
      13
Molecule       5701 -1370.58108183   C1CC2=C(O1)N=CO2
C      0.06398347     1.35589629    -0.14118975
C      1.53890845     1.85794308     0.14019878
C      2.09790540     0.54901183     0.56658752
C      1.14701324    -0.38655861     0.70122043
O     -0.10981405    -0.00251453     0.38369660
N      1.65473690    -1.56111649     1.18815515
C      2.91750628    -1.26648579     1.33365201
O      3.27782361     0.00193182     0.98734663
H     -0.69104601     1.98528549     0.33200838
H     -0.12687069     1.31368765    -1.21712841
H      1.98027232     2.28911308    -0.76411176
H      1.56994048     2.62654317     0.92281709
H      3.70927854    -1.90906756     1.68370947
      14
Molecule       5702 -1486.03341149   C1CC2=C(O1)OC=C2
C      0.03752392     1.33987913    -0.15356363
C      1.48949061     1.87913608     0.13092288
C      2.14999633     0.61588104     0.60769112
C      1.19202542    -0.32715438     0.69984228
O     -0.07158136    -0.03109074     0.36461669
O      1.61243608    -1.50380077     1.15951393
C      2.97279136    -1.30677745     1.39213849
C      3.34147684    -0.03364194     1.07446234
H     -0.74269204     1.92649647     0.33407218
H     -0.16940767     1.29072195    -1.22602150
H      1.92333566     2.30656329    -0.77922982
H      1.47881412     2.67444231     0.88632707
H      3.49674821    -2.16896969     1.76491191
H      4.33946113     0.36725829     1.16387165
      13
Molecule       5703 -1370.68587591   C1CC2=C(O1)OC=N2
C      0.04498724     1.35558058    -0.12980211
C      1.53026995     1.84633691     0.09971055
C      2.12487540     0.57327998     0.62208829
C      1.16731983    -0.36236445     0.65557622
O     -0.07279029    -0.07127706     0.25867632
O      1.63733287    -1.52829814     1.11532739
C      2.97429316    -1.21165711     1.35832950
N      3.30571125     0.00890228     1.08422443
H     -0.67366689     1.90196520     0.48332812
H     -0.25637871     1.41549620    -1.17694961
H      1.97644959     2.19674283    -0.83712876
H      1.56246812     2.67929492     0.81011407
H      3.57785159    -2.01510605     1.74531772
      14
Molecule       5704 -1436.12946595   C1NCC2=C1OC=N2
C     -0.07803054     1.49130244     0.14059981
N      1.32826079     1.89337964    -0.16780246
C      2.17435649     0.72929109    -0.58595513
C      1.24475288    -0.41886358    -0.36832691
C      0.03629525     0.01621895     0.01760430
O     -0.77157197    -1.05236567     0.23983432
C      0.04754671    -2.11303291    -0.04852866
N      1.25403274    -1.80437170    -0.41049618
H     -0.36874284     1.82186531     1.14765997
H     -0.80178271     1.92881351    -0.56287399
H      1.33611449     2.60675682    -0.88272047
H      2.50405041     0.81707120    -1.63071634
H      3.07926261     0.67044638     0.03299365
H     -0.39299856    -3.09245701     0.05069745
      13
Molecule       5705 -1359.71261783   C1OC2=C(O1)C=CN2
C      0.06692604     1.38509077    -0.13493216
O      1.46104876     1.78579219    -0.05485600
C      1.97094422     0.72111600     0.63701264
C      1.14717397    -0.35355719     0.64439856
O     -0.01275245    -0.03921063    -0.05389046
C      1.85994725    -1.46469530     1.15060877
C      3.12672023    -0.97982169     1.43955021
N      3.20137095     0.36735552     1.08767909
H     -0.46131711     1.83085604     0.72309021
H     -0.34326361     1.72484797    -1.08673556
H      1.52057022    -2.47552836     1.30710349
H      3.95270063    -1.45193512     1.94476007
H      3.97335997     0.97919934     1.28477762
      12
Molecule       5706 -1285.34709817   C1OC2=C(O1)C=CO2
C      0.07106779     1.39275961    -0.12825207
O      1.47286755     1.77887206    -0.01364861
C      1.95583970     0.68459628     0.62705422
C      1.13161909    -0.37076073     0.62239681
O     -0.03592160    -0.03851890    -0.04794126
C      1.87376329    -1.46569660     1.14738166
C      3.10517344    -0.93295287     1.43246898
O      3.17146222     0.41724887     1.09888944
H     -0.47025657     1.84492686     0.71600255
H     -0.30883408     1.73605239    -1.09066351
H      1.57242491    -2.48664905     1.31570305
H      3.98566643    -1.32282906     1.91133148
      12
Molecule       5707 -1244.25715063   C1OC2=C(O1)N=CN2
C      0.04503044     1.37653255    -0.08481490
O      1.30783236     1.92649824     0.41629669
C      1.98047168     0.76249974     0.64883715
C      1.18812956    -0.32581098     0.65652911
O     -0.12110799     0.03893039     0.39890411
N      1.82017871    -1.43985855     1.08660935
C      3.04652104    -1.00393246     1.34684730
N      3.19409697     0.35982668     1.12255311
H     -0.77223206     2.00224662     0.27427836
H      0.10523327     1.36388592    -1.18323968
H      3.88135451    -1.61605633     1.64729860
H      4.04645413     0.88906339     1.19271675
      11
Molecule       5708 -1169.39652599   C1OC2=C(O1)N=CO2
C      0.06613092     1.37191344    -0.12194198
O      1.46734764     1.80921969    -0.00061521
C      1.97477338     0.72219841     0.62465568
C      1.17757231    -0.34408835     0.62945655
O     -0.00982580    -0.06347251    -0.01408834
N      1.83034253    -1.43501334     1.12364502
C      3.01017477    -0.95035766     1.40222591
O      3.18331250     0.39907198     1.10403686
H     -0.49022653     1.82784353     0.70808503
H     -0.30887187     1.68598013    -1.09552410
H      3.84956639    -1.43660890     1.86773626
      15
Molecule       5709 -1557.36617789   C1OCC2=C1NC=C2
C     -0.06166354     1.49499547     0.10101369
O      1.24449499     1.92885667    -0.29944896
C      2.11930041     0.82163075    -0.61317542
C      1.27944094    -0.39385113    -0.38621943
C      0.04175783     0.01014366     0.01974007
N     -0.73765243    -1.08994832     0.23155641
C      0.01807158    -2.21425202    -0.04484880
C      1.28072429    -1.81445286    -0.43270879
H     -0.27794841     1.87209741     1.11319675
H     -0.81448785     1.92729540    -0.57712166
H      2.46745593     0.93223234    -1.65042590
H      3.00346938     0.87720117     0.03835120
H     -1.69556214    -1.09964318     0.53498006
H     -0.40746008    -3.19983429     0.05822088
H      2.08817805    -2.47459821    -0.71040157
      14
Molecule       5710 -1442.65932948   C1OCC2=C1NC=N2
C     -0.06408966     1.51545538     0.10182604
O      1.25807257     1.91044908    -0.30312998
C      2.11333660     0.78589883    -0.61040205
C      1.23073719    -0.39507901    -0.37017870
C      0.00677546     0.03085680     0.03070638
N     -0.73692342    -1.10359379     0.22859413
C      0.09856181    -2.15760668    -0.07037626
N      1.30059005    -1.76196104    -0.43710199
H     -0.26825900     1.90588849     1.11061090
H     -0.80309612     1.96141079    -0.58137626
H      2.46090695     0.87398448    -1.64897522
H      2.99583836     0.81843831     0.04330138
H     -1.69439123    -1.17379939     0.52903859
H     -0.23538458    -3.18211232     0.00143536
      14
Molecule       5711 -1483.86411125   C1OCC2=C1OC=C2
C     -0.06937001     1.47590440     0.10442193
O      1.23384426     1.92524635    -0.29471975
C      2.12679186     0.83258479    -0.61475714
C      1.29978928    -0.39171904    -0.39288694
C      0.07405080    -0.00184744     0.00952145
O     -0.75078754    -1.04299682     0.23690284
C      0.00180303    -2.15884526    -0.03954941
C      1.26508195    -1.82317682    -0.42949211
H     -0.29259811     1.83574416     1.11990215
H     -0.83034996     1.89225613    -0.57238596
H      2.47195211     0.94999302    -1.65163983
H      3.00871155     0.89363151     0.03834442
H     -0.50591144    -3.10010576     0.09024164
H      2.04660289    -2.51550098    -0.70079690
      13
Molecule       5712 -1369.20620859   C1OCC2=C1OC=N2
C     -0.07464793     1.49382611     0.10603679
O      1.24561984     1.90461726    -0.29778944
C      2.12092465     0.79373261    -0.61256644
C      1.24967861    -0.39413323    -0.37733183
C      0.03732010     0.01546564     0.02025419
O     -0.75267286    -1.06542844     0.23336563
C      0.08431725    -2.11072894    -0.06677847
N      1.28263514    -1.77785858    -0.43493654
H     -0.28501318     1.86800141     1.11816559
H     -0.82108370     1.92570448    -0.57585510
H      2.46543057     0.89181859    -1.65057718
H      3.00119097     0.83415124     0.04262333
H     -0.33713511    -3.09834191     0.03301752
      17
Molecule       5713 -1752.75129121   C1CC2=CNC=C2C1
C      0.12139647     1.42973180    -0.36659301
C      1.41236945     2.01249873     0.28656702
C      2.13841934     0.76591449     0.70915428
C      3.37621009     0.34241565     1.12380187
N      3.26855403    -1.00929814     1.37693851
C      1.98535939    -1.44968061     1.12738980
C      1.26711641    -0.35675835     0.71138670
C     -0.12147066     0.03613923     0.29048624
H     -0.73903120     2.09769992    -0.26894032
H      0.30205286     1.28740183    -1.43744845
H      1.97088229     2.64722614    -0.40907341
H      1.16025987     2.64080659     1.15196683
H      4.31540150     0.85473472     1.25903024
H      4.03007425    -1.59974552     1.66143233
H      1.72242354    -2.48629600     1.26570546
H     -0.79102644     0.12656906     1.15695265
H     -0.59905574    -0.66415539    -0.40250133
      16
Molecule       5714 -1626.03642161   C1CC2=CNC=C2N1
C      0.01155042     1.43909057     0.10117976
C      1.47021225     1.93404635    -0.13559737
C      2.23227130     0.64427612    -0.01692508
C      3.49317898     0.11657065     0.10176487
N      3.35951187    -1.25202660     0.06739828
C      2.02378536    -1.61419623    -0.07263364
C      1.32236237    -0.43660561    -0.12954459
N      0.00411690     0.01820118    -0.33407070
H     -0.22996352     1.52865249     1.17151327
H     -0.72702029     2.01653686    -0.46225040
H      1.56898483     2.37092537    -1.13808913
H      1.74992882     2.70845275     0.58451591
H      4.46337376     0.57421747     0.21110026
H      4.11323319    -1.90285993     0.19330144
H      1.72837750    -2.64912483    -0.11034452
H     -0.71409240    -0.52906539     0.12275201
      15
Molecule       5715 -1559.49155246   C1CC2=CNC=C2O1
C      0.04909556     1.36131324    -0.19941677
C      1.46127249     1.90153987     0.19354891
C      2.11450284     0.62787351     0.64611094
C      3.29665581     0.05402025     1.04419620
N      3.00980841    -1.24300740     1.40282552
C      1.65773824    -1.52230486     1.23527308
C      1.11083710    -0.35541088     0.77253870
O     -0.13958639     0.07417131     0.44018514
H     -0.77037239     2.01043859     0.11710963
H     -0.01627279     1.21500104    -1.28498454
H      1.94257829     2.38929675    -0.65935873
H      1.39452005     2.64372190     0.99881986
H      4.30316885     0.43466739     1.10894490
H      3.69384435    -1.91914467     1.69032596
H      1.24703053    -2.49077834     1.46065457
      16
Molecule       5716 -1680.43961004   C1CC2=COC=C2C1
C      0.10422862     1.44341801    -0.33201257
C      1.40614820     2.01809832     0.30741701
C      2.14812731     0.76741057     0.68491561
C      3.37298220     0.30853171     1.03776619
O      3.31203528    -1.04024053     1.25720713
C      2.02069848    -1.43607314     1.04082514
C      1.27028223    -0.36511268     0.68690135
C     -0.12655848     0.04072659     0.31088470
H     -0.75417470     2.10900237    -0.20905865
H      0.26604689     1.31610263    -1.40754984
H      1.94880397     2.67260754    -0.38083276
H      1.17075178     2.61720115     1.19676395
H      4.34561188     0.75297957     1.16883710
H      1.83305318    -2.48851636     1.17452064
H     -0.76392365     0.12124210     1.20114114
H     -0.62624034    -0.64950246    -0.37500686
      15
Molecule       5717 -1554.36166255   C1CC2=COC=C2N1
C      0.00899506     1.44466392     0.11020932
C      1.46908408     1.93647080    -0.12974019
C      2.23206803     0.64765735    -0.01514866
C      3.46089922     0.09695712     0.12274232
O      3.36373059    -1.26200805     0.11947859
C      2.03044899    -1.58907272    -0.03413857
C      1.31234496    -0.44123353    -0.11861064
N      0.00585831     0.02238821    -0.31658571
H     -0.23753507     1.54125821     1.17815949
H     -0.72660649     2.01760939    -0.46080642
H      1.56839154     2.36800896    -1.13313605
H      1.75665261     2.70798441     0.58886505
H      4.45743938     0.49037570     0.23866948
H      1.80559859    -2.64088593    -0.04502410
H     -0.73107537    -0.53052606     0.09945685
      14
Molecule       5718 -1486.90376712   C1CC2=COC=C2O1
C      0.04180720     1.37116190    -0.18584348
C      1.46279682     1.90264438     0.18986979
C      2.11936808     0.62919345     0.63416388
C      3.27509599     0.03062342     1.00945605
O      3.03255715    -1.26662929     1.35136612
C      1.68399343    -1.50988434     1.19347930
C      1.10850782    -0.36335359     0.75828817
O     -0.13527373     0.06988779     0.43484798
H     -0.76903983     2.01389559     0.16278956
H     -0.04981859     1.24353889    -1.27087095
H      1.94018959     2.38720096    -0.66595241
H      1.41094301     2.63964406     0.99927811
H      4.30194474     0.34645886     1.08979867
H      1.34709758    -2.50298783     1.42817030
      13
Molecule       5719 -1365.09727658   C1OC2=CNC=C2O1
C      0.03613034     1.39500596    -0.12078621
O      1.26843962     1.92871151     0.38826894
C      1.97714906     0.80475016     0.73133497
C      3.21633230     0.43015125     1.16357264
N      3.10172720    -0.92598645     1.45776168
C      1.82651911    -1.40339946     1.16670822
C      1.13030796    -0.31246913     0.73324554
O     -0.14390586     0.06543443     0.39145537
H     -0.79248912     2.02366076     0.21223135
H      0.08892042     1.35311209    -1.21983982
H      4.13727079     0.96484044     1.31589325
H      3.89644895    -1.52816779     1.58045541
H      1.56081412    -2.43422357     1.32170603
      12
Molecule       5720 -1292.33190607   C1OC2=COC=C2O1
C      0.02278889     1.40521451    -0.10750114
O      1.28596915     1.92009014     0.35193757
C      1.98454774     0.80641672     0.71694748
C      3.21079324     0.40068601     1.11303853
O      3.14085381    -0.95236798     1.36253670
C      1.85722953    -1.38762165     1.11604300
C      1.13312393    -0.31847137     0.71883741
O     -0.12898801     0.05067051     0.35507841
H     -0.78364337     2.01629211     0.30431852
H      0.00867490     1.41405125    -1.20630870
H      4.16549321     0.86772696     1.27160464
H      1.66723759    -2.43293020     1.27715007
      15
Molecule       5721 -1558.97448466   C1OCC2=CNC=C12
C     -0.04240525     1.51283995     0.09418361
O      1.24295094     1.95106662    -0.37443652
C      2.13528680     0.85467477    -0.63026774
C      1.30608757    -0.36874961    -0.40695382
C      1.34309729    -1.73891944    -0.45993614
N      0.09628724    -2.17878665    -0.06931581
C     -0.72645936    -1.11343612     0.22854175
C      0.01646071     0.02101508     0.02206546
H     -0.20535440     1.88916696     1.11565096
H     -0.81809736     1.95522375    -0.54666080
H      2.51799349     0.94695497    -1.65647591
H      2.99811351     0.92098093     0.04995542
H      2.11630532    -2.43875209    -0.73218889
H     -0.17839330    -3.14423732    -0.01788882
H     -1.74239957    -1.27253348     0.55148362
      14
Molecule       5722 -1485.57470207   C1OCC2=COC=C12
C     -0.03877194     1.51542157     0.09160118
O      1.20602946     1.94564472    -0.48076266
C      2.13509846     0.86100471    -0.63112785
C      1.31218335    -0.36914284    -0.41571034
C      1.31814332    -1.72249292    -0.46107969
O      0.09250526    -2.19381083    -0.08189639
C     -0.69628116    -1.11607527     0.20863971
C      0.01116062     0.02251401     0.01683016
H     -0.12423458     1.87944995     1.12693922
H     -0.85413286     1.96395774    -0.48859511
H      2.58101415     0.92984916    -1.63065049
H      2.94753740     0.95473086     0.10569218
H      2.04360879    -2.47429457    -0.72226042
H     -1.70018297    -1.34727224     0.52240776
      17
Molecule       5723 -1754.85909552   C1CN2C=CC=C2C1
C      0.02478938     1.52285804    -0.02462795
C      1.52877307     1.88986113    -0.00060660
N      2.11032658     0.72686105     0.64670402
C      3.33053346     0.41214025     1.18166560
C      3.27917810    -0.91773312     1.54883271
C      1.98754372    -1.42028655     1.21074869
C      1.29088242    -0.37341187     0.65022445
C     -0.01583731    -0.03207486    -0.00189951
H     -0.45482762     1.91356064     0.87749455
H     -0.48929405     1.95181404    -0.88742169
H      1.93519432     2.01585694    -1.01302870
H      1.73395102     2.80608776     0.56095073
H      4.11534252     1.14583357     1.27215817
H      4.07747471    -1.46808186     2.02422075
H      1.62312175    -2.42345355     1.37042148
H     -0.88704621    -0.41024858     0.54046443
H     -0.07507533    -0.43745216    -1.02096551
      16
Molecule       5724 -1627.20672677   C1CN2C=CC=C2N1
C      0.01127978     1.42974612    -0.15598906
C      1.48012686     1.86070814     0.12515742
N      2.15873106     0.59611194    -0.07825137
C      3.45666341     0.13988369    -0.12153688
C      3.39546942    -1.23606262    -0.11920168
C      2.02024098    -1.63291087    -0.06679521
C      1.29579541    -0.46697049    -0.02940305
N     -0.04774136    -0.03560741     0.05723137
H     -0.71166612     1.94888128     0.47583118
H     -0.23493951     1.64378493    -1.20155230
H      1.82162721     2.63212449    -0.57035786
H      1.62701470     2.22891577     1.14994712
H      4.29246663     0.81633737    -0.19292503
H      4.24526893    -1.89942754    -0.18101337
H      1.63049733    -2.63803774    -0.06740478
H     -0.45972408    -0.26592457     0.95538564
      15
Molecule       5725 -1560.36316311   C1CN2C=CC=C2O1
C      0.03557927     1.40066305    -0.08259002
C      1.53500654     1.79171579     0.00237006
N      2.04251693     0.62128753     0.68552107
C      3.23992195     0.15202963     1.19463778
C      3.05636426    -1.18449093     1.45960852
C      1.72247096    -1.56134438     1.07979277
C      1.15642298    -0.41161909     0.60040831
O     -0.00823263    -0.03724587     0.00424471
H     -0.52085089     1.82414599     0.76221982
H     -0.44043483     1.70207618    -1.01681950
H      1.99309760     1.91210465    -0.98787954
H      1.68517379     2.71265465     0.57216335
H      4.07987222     0.80620703     1.35741828
H      3.79101022    -1.83816643     1.90547797
H      1.26388225    -2.53252915     1.15767468
      16
Molecule       5726 -1642.71248575   C1CN2C=CN=C2C1
C      0.11692968     1.43852568    -0.33009973
C      1.44185575     1.97659819     0.27879693
N      2.12673090     0.74517902     0.63070551
C      3.37394010     0.35006252     1.05332443
C      3.24518624    -0.99863083     1.29190254
N      1.95900725    -1.43411125     1.04108834
C      1.32317277    -0.35370863     0.65114931
C     -0.07726454     0.01434730     0.26604591
H     -0.72307071     2.10462457    -0.12448118
H      0.22539076     1.36816503    -1.41590464
H      2.02120681     2.57176854    -0.43264903
H      1.26763868     2.59021317     1.17150325
H      4.20781041     1.02766345     1.12772656
H      4.01236973    -1.68298549     1.62258484
H     -0.73280550     0.03155206     1.14548257
H     -0.51930500    -0.68198704    -0.45033691
      14
Molecule       5727 -1449.46153212   C1CN2C=CN=C2O1
C      0.05949310     1.35774982    -0.17574365
C      1.48737826     1.86374306     0.19079682
N      2.09505475     0.59893670     0.54033551
C      3.29766385     0.05673599     0.97835557
C      2.97301302    -1.21643981     1.36462583
N      1.61185619    -1.47953456     1.21370968
C      1.15733010    -0.36099498     0.73652651
O     -0.09282555     0.06370462     0.44677905
H     -0.73469583     2.00848400     0.19200015
H     -0.04300763     1.23660492    -1.25953750
H      1.97467875     2.35135808    -0.65755887
H      1.48306307     2.55762348     1.04033982
H      4.22957088     0.59334889     0.93436185
H      3.64006469    -1.97951194     1.73551479
      16
Molecule       5728 -1640.89019825   C1CN2C=NC=C2C1
C      0.01346834     1.52939819    -0.02145500
C      1.51748054     1.90319273    -0.00610789
N      2.10603248     0.73373868     0.63109831
C      3.29011950     0.36882818     1.19299942
N      3.26658660    -0.89410828     1.56978510
C      2.01700875    -1.36663686     1.22562090
C      1.28187869    -0.36849837     0.63994612
C     -0.02530456    -0.02721238    -0.01008162
H     -0.45960859     1.91153155     0.88768298
H     -0.50886360     1.96397622    -0.87630686
H      1.91842194     2.03071882    -1.01908031
H      1.72489643     2.81514452     0.55969963
H      4.11849584     1.05061164     1.31333815
H      1.72954580    -2.38686646     1.42857525
H     -0.89483931    -0.41064869     0.52989615
H     -0.08053709    -0.42576128    -1.03128642
      14
Molecule       5729 -1445.24717853   C1CN2C=NC=C2O1
C      0.02766735     1.40713655    -0.08954099
C      1.52677572     1.80985873     0.00074275
N      2.04968043     0.62083808     0.64690304
C      3.19830506     0.10386902     1.19382710
N      3.04431592    -1.16703301     1.47809249
C      1.75743656    -1.51764870     1.09182725
C      1.15325190    -0.40925797     0.57271361
O     -0.00950347    -0.03386852    -0.01930798
H     -0.53285124     1.81652131     0.75898839
H     -0.44871585     1.71613277    -1.02097032
H      1.98071703     1.95934235    -0.98563252
H      1.67230282     2.71298688     0.59791430
H      4.08013892     0.69812062     1.37547803
H      1.37189349    -2.51512314     1.21653163
      14
Molecule       5731 -1442.34682976   O=C1NC=C2CCN12
O     -0.20913793    -0.11669941     0.04377547
C     -0.12376111     1.09080299     0.13747020
N     -1.13392912     2.05204582    -0.03489766
C     -0.69557282     3.37410611     0.17812961
C      0.61477774     3.25257205     0.46379686
C      2.00918046     3.66409033     0.90045169
C      2.33619408     2.11656715     0.88218471
N      0.95522116     1.91318402     0.42093844
H     -2.06654425     1.77558972    -0.28568343
H     -1.36099362     4.21638237     0.10856983
H      2.57833686     4.25457851     0.17912764
H      2.08125409     4.13370698     1.88364978
H      3.09586634     1.79955037     0.16382180
H      2.54431670     1.67539792     1.86017640
      13
Molecule       5732 -1371.73005167   O=C1OC=C2CCN12
O     -0.21484223    -0.08541155     0.00691666
C     -0.09622091     1.10398324     0.09972485
O     -1.14000109     2.02261739    -0.08258666
C     -0.69630360     3.32181378     0.15886211
C      0.60998144     3.24969826     0.43301038
C      1.98816083     3.67363142     0.91353306
C      2.33399907     2.13131584     0.89932273
N      0.97743410     1.91663218     0.36022998
H     -1.43099671     4.10379146     0.09553704
H      2.56721913     4.27091744     0.20690387
H      2.02050075     4.14464916     1.89711544
H      3.13181822     1.82437580     0.22037485
H      2.48722160     1.68396893     1.88405810
      17
Molecule       5733 -1727.01210781   CC1=C2CCN2C=C1
C     -0.07236201     1.53157997    -0.00296583
C     -0.00796933     0.03388669     0.01502830
C      0.08531773    -0.84313038    -1.04381142
C      0.18008153    -1.28833450    -2.49605517
C      0.21311159    -2.75029342    -1.90065615
N      0.11682635    -2.12150302    -0.57569654
C      0.04735084    -2.15003042     0.78734623
C     -0.03075433    -0.81956563     1.17204268
H      0.76287703     1.98357761     0.54532587
H     -0.03708887     1.91523247    -1.02692362
H     -0.99484868     1.90687394     0.45605790
H     -0.68773638    -1.07908160    -3.12776130
H      1.08693809    -1.00151445    -3.03576731
H     -0.64199302    -3.38273702    -2.15717323
H      1.14197532    -3.30467689    -2.06455915
H      0.05692632    -3.05915734     1.36589540
H     -0.09879435    -0.47743791     2.19536683
      16
Molecule       5734 -1614.67348014   CC1=C2CCN2C=N1
C     -0.09134820     1.51861639     0.03891422
C      0.03451503     0.03116979    -0.01156008
C      0.11021250    -0.83081284    -1.07903330
C      0.15605837    -1.32778428    -2.52028173
C      0.27574702    -2.76377275    -1.88331678
N      0.21548616    -2.09243662    -0.56470158
C      0.20440672    -2.00397964     0.79104875
N      0.09615179    -0.73432271     1.14236272
H      0.75296520     1.97039376     0.57101447
H     -0.12466551     1.94320417    -0.96832426
H     -1.00220718     1.82202397     0.56652958
H     -0.74844801    -1.17110172    -3.11305859
H      1.02455125    -1.02122978    -3.10833790
H     -0.56490912    -3.43617860    -2.06975796
H      1.21832024    -3.28543997    -2.06500813
H      0.27372336    -2.84515876     1.46259009
      16
Molecule       5735 -1603.69269195   NC1=C2CCN2C=C1
N     -0.03271194     1.44526003    -0.13562915
C     -0.00014066     0.03848433    -0.02372595
C     -1.04876367    -0.85685456    -0.00138914
C     -2.46921951    -1.33987116    -0.24592808
C     -1.82571360    -2.77912888    -0.27855364
N     -0.54038730    -2.13154382     0.03316808
C      0.81922143    -2.11998902    -0.00394701
C      1.17958072    -0.77778013     0.00194326
H      0.78942216     1.87150158     0.27380636
H     -0.84931816     1.84447844     0.30996946
H     -3.19295608    -1.18216505     0.55989069
H     -2.92609437    -1.03739940    -1.19262696
H     -2.16711125    -3.48489052     0.48435969
H     -1.84787316    -3.25994691    -1.26093760
H      1.42449765    -3.01138832     0.02820412
H      2.19366833    -0.40586789     0.04808944
      15
Molecule       5736 -1493.81452890   NC1=C2CCN2C=N1
N      0.00695792     1.43648559    -0.08319552
C     -0.02631891     0.03686049    -0.02843079
C     -1.07769874    -0.84845996    -0.11082382
C     -2.49081302    -1.39295334    -0.27029044
C     -1.80560503    -2.81248338    -0.23906499
N     -0.51811782    -2.10145368    -0.07270212
C      0.82442284    -1.97810050     0.01301968
N      1.14117095    -0.68841971     0.05608143
H      0.91557898     1.76918808     0.21557636
H     -0.71507234     1.87208033     0.47624342
H     -3.18247184    -1.21011239     0.55698410
H     -2.99583933    -1.15901384    -1.21136452
H     -2.06661872    -3.44922463     0.60959511
H     -1.86953445    -3.38426913    -1.16781583
H      1.52119777    -2.79981738     0.05417357
      15
Molecule       5737 -1537.95040741   OC1=C2CCN2C=C1
O      0.04383800     1.40499433    -0.10706437
C      0.05113986     0.04018468    -0.02559646
C      0.11289277    -0.83832334    -1.08417634
C      0.23393645    -1.31909595    -2.51841179
C      0.22592325    -2.76719294    -1.88740200
N      0.09716649    -2.10948399    -0.57814246
C      0.03449222    -2.11569846     0.77835357
C     -0.00277259    -0.77435552     1.15024288
H     -0.00559434     1.75844848     0.78553856
H     -0.61360665    -1.10915626    -3.17696909
H      1.15931034    -1.06233385    -3.04158409
H     -0.62835233    -3.39601957    -2.15460122
H      1.15299768    -3.33507148    -2.00871156
H      0.00972528    -3.01367771     1.37337799
H     -0.06941624    -0.40954407     2.16581435
      14
Molecule       5738 -1429.97673560   OC1=C2CCN2C=N1
O      0.02107495     1.38529249    -0.04685375
C      0.04644422     0.03294330    -0.05061447
C      0.12894406    -0.82990257    -1.11576345
C      0.22723659    -1.36266134    -2.53661266
C      0.21161359    -2.78853512    -1.86243234
N      0.11771540    -2.08614462    -0.56156589
C      0.03187653    -1.97906725     0.78183397
N     -0.01254705    -0.69003952     1.11057761
H     -0.04162002     1.64559472     0.88022964
H     -0.62742880    -1.16361700    -3.18809221
H      1.14816429    -1.13080996    -3.07757100
H     -0.65991825    -3.40812890    -2.08551592
H      1.12623890    -3.37518373    -1.97438979
H      0.00425786    -2.80713396     1.47132254
      17
Molecule       5739 -1728.57837145   CC1=CC=C2CCN12
C     -0.08567864     1.55431131    -0.04684001
C      0.05219277     0.06914581    -0.07596670
C     -0.10440476    -0.84687240    -1.10979391
C      0.13814405    -2.17843220    -0.63568758
C      0.43984762    -2.02371468     0.69626669
C      0.81594239    -2.42439947     2.11423260
C      0.73882364    -0.87878138     2.42591971
N      0.38539343    -0.69879648     1.00959383
H      0.84637830     2.05375752     0.24676374
H     -0.35642933     1.92019497    -1.04020047
H     -0.86408059     1.88709065     0.65155270
H     -0.37121817    -0.57915417    -2.12248187
H      0.08900820    -3.08730307    -1.21410164
H      0.08653835    -3.03097905     2.65813187
H      1.80900580    -2.86215420     2.24855270
H     -0.04787409    -0.57816796     3.12442677
H      1.68388146    -0.40866948     2.71402942
      16
Molecule       5740 -1605.61224341   NC1=CC=C2CCN12
N      0.01604324     1.48655227    -0.05953888
C     -0.03941983     0.07902125    -0.07772824
C     -1.08914548    -0.82259611     0.03527520
C     -0.59536123    -2.15912253    -0.16573295
C      0.75706398    -2.01692480    -0.33994680
C      2.14493391    -2.40236045    -0.82934608
C      2.42909650    -0.85132239    -0.83430706
N      1.07656521    -0.68396344    -0.27510089
H      0.52507934     1.84315515     0.74444464
H     -0.91910999     1.87395909    -0.02899172
H     -2.10697358    -0.55335759     0.27923821
H     -1.18112156    -3.06497298    -0.16437047
H      2.76752353    -2.97695880    -0.13739576
H      2.19351729    -2.86828316    -1.81704504
H      3.23270170    -0.49910908    -0.18122341
H      2.54554426    -0.41328951    -1.82956733
      15
Molecule       5741 -1539.96659533   OC1=CC=C2CCN12
O     -0.02392645     1.39443571    -0.10157916
C      0.08710131     0.04626992     0.02468611
C      1.15878598    -0.82897758    -0.03933838
C      0.67090828    -2.16874890     0.17700348
C     -0.68465706    -2.04191474     0.32019675
C     -2.07841347    -2.43448243     0.78563267
C     -2.38864784    -0.88901186     0.73580365
N     -1.02610426    -0.71335402     0.20192345
H      0.85694938     1.75431098    -0.24239194
H      2.17876797    -0.54974537    -0.26072699
H      1.26990192    -3.06508958     0.21316104
H     -2.67259740    -3.03869660     0.09411160
H     -2.14796736    -2.87190824     1.78510784
H     -3.17805509    -0.56750300     0.05157080
H     -2.53664303    -0.42535255     1.71492524
      14
Molecule       5742 -1425.93180956   OC1=CN=C2CCN12
O      0.00497199     1.41743809    -0.11812143
C      0.08621375     0.07329401     0.02164462
C      1.11234866    -0.85113356    -0.05447160
N      0.65688532    -2.15043933     0.18406111
C     -0.62325234    -1.97600181     0.35399597
C     -1.97506572    -2.46887764     0.84356996
C     -2.38191593    -0.94203387     0.79510250
N     -1.03241380    -0.68130170     0.24666706
H      0.88355407     1.75401398    -0.32123646
H      2.14880744    -0.65504409    -0.28607544
H     -2.53539413    -3.11382821     0.16237116
H     -1.98841146    -2.90506842     1.84505520
H     -3.19164128    -0.67349894     0.11321632
H     -2.54759842    -0.48499516     1.77341936
      14
Molecule       5743 -1431.88750193   OC1=NC=C2CCN12
O      0.05860437     1.37458946    -0.04303697
C      0.08910759     0.03459815     0.06616410
N      1.13253346    -0.74744658    -0.09387122
C      0.69395516    -2.05478026     0.11513901
C     -0.63999773    -2.01772008     0.40289436
C     -2.05146729    -2.47588505     0.75138127
C     -2.42916963    -0.94497110     0.70078464
N     -1.00975261    -0.69125868     0.36899451
H      0.95949322     1.64280371    -0.26362683
H      1.37476661    -2.88672164     0.03822458
H     -2.55714038    -3.08896659     0.00150391
H     -2.17844745    -2.93818170     1.73323449
H     -3.12078299    -0.65360103    -0.09269682
H     -2.74049316    -0.50236962     1.64949590
      17
Molecule       5744 -1728.48236250   CC1CC2=CC=CN12
C     -0.38142663     1.60698509    -0.24215353
C      0.02726417     0.16191334    -0.01939669
C      0.78595655    -0.58247501    -1.19169138
C      1.92632580    -0.71851433    -0.19834642
C      3.12290180    -1.17089460     0.30937570
C      3.13917864    -0.71907847     1.66920566
C      1.96530830    -0.03338277     1.94660989
N      1.25990356    -0.04048010     0.77491216
H      0.45304541     2.18935842    -0.64403342
H     -1.21519514     1.65678353    -0.95014326
H     -0.70670792     2.07256991     0.69375601
H     -0.81020890    -0.42239833     0.37775421
H      0.31290356    -1.51262036    -1.51864728
H      0.97576115     0.04514882    -2.06785076
H      3.89237621    -1.73885701    -0.18902408
H      3.94468359    -0.87173301     2.37281395
H      1.62223940     0.45380691     2.84448245
      16
Molecule       5745 -1614.15703985   CC1CC2=CN=CN12
C     -0.34461465     1.61690636    -0.22408446
C      0.00111224     0.15197448    -0.03588384
C      0.77597115    -0.57820110    -1.20287704
C      1.89171251    -0.76525089    -0.18563246
C      3.07868558    -1.17176067     0.37025796
N      3.10049103    -0.76204729     1.69000051
C      1.96206502    -0.13499191     1.93320417
N      1.20684948    -0.11720255     0.80059856
H      0.52329494     2.17960514    -0.58025122
H     -1.15109563     1.71897897    -0.95733465
H     -0.68442952     2.06477842     0.71497828
H     -0.86333764    -0.41423702     0.32380555
H      0.29791197    -1.49067194    -1.56734497
H      1.00668501     0.06847116    -2.05386494
H      3.90546164    -1.71341733    -0.06058330
H      1.67017037     0.30624462     2.87293795
      16
Molecule       5746 -1615.04873081   CC1CC2=NC=CN12
C     -0.41964445     1.59952802    -0.25812290
C      0.01242321     0.16507466    -0.01883280
C      0.80373369    -0.57482623    -1.17714930
C      1.92271883    -0.67194446    -0.15759773
N      3.08721384    -1.13090502     0.23172726
C      3.14003753    -0.71304444     1.55509133
C      2.00285429    -0.02938147     1.94653626
N      1.24392663    -0.00686564     0.79863329
H      0.40875486     2.19520446    -0.65272573
H     -1.24307359     1.62649813    -0.97897712
H     -0.76836484     2.06487598     0.66909033
H     -0.81381280    -0.43553985     0.37464256
H      0.36249839    -1.52182888    -1.49721320
H      1.00000747     0.04688267    -2.05479364
H      4.00844441    -0.92190318     2.16252522
H      1.71810140     0.43111492     2.87681597
      17
Molecule       5747 -1726.53771066   CC1CN2C=CC=C12
C     -0.28127414     1.54781819     0.06319508
C     -0.00725531     0.04809496     0.02620870
C      0.71956104    -0.50871211    -1.26683530
N      1.80881887    -0.92560698    -0.37340984
C      2.99401751    -1.55167956    -0.10906613
C      3.14887435    -1.46937458     1.26768045
C      2.02381361    -0.79094199     1.83933732
C      1.21944372    -0.47570569     0.76681081
H      0.62027644     2.11818427    -0.18175952
H     -1.06875908     1.82247948    -0.64711383
H     -0.60977453     1.85433614     1.06127806
H     -0.92585697    -0.50723569     0.24541673
H      0.21628475    -1.33765586    -1.77351793
H      1.01155090     0.25003931    -1.99989736
H      3.62296502    -1.98024213    -0.87185697
H      3.99608817    -1.85430354     1.81643841
H      1.86219762    -0.58352414     2.88523020
      16
Molecule       5748 -1613.09341130   CC1CN2C=CN=C12
C     -0.26305337     1.55002477     0.05978176
C     -0.00326613     0.04841264     0.03167913
C      0.68486063    -0.53810421    -1.27494936
N      1.79232883    -0.96650563    -0.39911877
C      3.00432709    -1.52993842    -0.07496219
C      3.08889737    -1.31984260     1.29023363
N      1.98260167    -0.65352882     1.80123657
C      1.24670940    -0.47505100     0.73064848
H      0.63217695     2.11144831    -0.22536259
H     -1.07449608     1.82100081    -0.62367954
H     -0.54982276     1.86684061     1.06673939
H     -0.91306797    -0.50173974     0.29332074
H      0.16018985    -1.36437739    -1.76186614
H      0.97648379     0.21051905    -2.01697697
H      3.66570276    -2.00378887    -0.77939840
H      3.89908579    -1.61791865     1.93934071
      16
Molecule       5749 -1612.19105268   CC1CN2C=NC=C12
C     -0.24512564     1.55848283     0.07356244
C     -0.02209872     0.05192297     0.00871151
C      0.70074261    -0.50325904    -1.28374347
N      1.76670680    -0.98862713    -0.37945943
C      2.93019341    -1.60915705    -0.04520203
N      3.09663928    -1.54794558     1.26504545
C      2.01174404    -0.87461945     1.79413366
C      1.17807589    -0.52482725     0.76087436
H      0.67821012     2.10323839    -0.14676004
H     -1.01232861     1.87304032    -0.64192315
H     -0.57784062     1.85461908     1.07314085
H     -0.95816164    -0.47872927     0.20997291
H      0.18189850    -1.30264299    -1.81818289
H      1.04227869     0.25944910    -1.98859810
H      3.60274474    -2.07260995    -0.74943841
H      1.92538253    -0.70179197     2.85489422
      15
Molecule       5750 -1540.02746375   OC1CN2C=CC=C12
O      0.35331783     1.32211776     0.35790506
C      0.10341972    -0.02181396     0.04468874
C     -1.40887370    -0.51830317     0.04715900
N     -1.19851494    -0.86076497    -1.36884795
C     -1.55733225    -1.50027664    -2.51626951
C     -0.43108265    -1.45929374    -3.33082274
C      0.63786528    -0.81505250    -2.63569583
C      0.10546247    -0.46113714    -1.41306416
H      0.00337357     1.86034146    -0.36114285
H      0.73780200    -0.60843116     0.71483383
H     -1.62750012    -1.37803519     0.68752372
H     -2.14535887     0.27306099     0.21440036
H     -2.54450119    -1.89594136    -2.69108984
H     -0.38552210    -1.84428280    -4.33920979
H      1.63773108    -0.64865611    -3.00391738
      14
Molecule       5751 -1425.35512836   OC1CN2C=CN=C12
O      0.35311888     1.32708097     0.35279527
C      0.10787180    -0.00861176     0.02635006
C     -1.40065816    -0.53430313     0.07073643
N     -1.22581700    -0.87084445    -1.35624220
C     -1.53897311    -1.48301585    -2.54119496
C     -0.38230507    -1.33015145    -3.29097877
N      0.62474199    -0.68671727    -2.59296733
C      0.05253850    -0.43957862    -1.43683370
H     -0.00816063     1.88183599    -0.34765416
H      0.77172957    -0.60644932     0.65639180
H     -1.58533934    -1.40034146     0.71166413
H     -2.14424450     0.24476114     0.25679093
H     -2.49485648    -1.92393988    -2.76635875
H     -0.22812411    -1.64941813    -4.31138216
      14
Molecule       5752 -1425.03070597   OC1CN2C=NC=C12
O      0.34318203     1.34339866     0.31220545
C      0.09290974    -0.01108802     0.06751425
C     -1.42071314    -0.49977882     0.06499196
N     -1.17531833    -0.94541337    -1.32549492
C     -1.46981747    -1.55961866    -2.49816491
N     -0.41008374    -1.52513111    -3.29289873
C      0.60371353    -0.89178372    -2.60697320
C      0.12609058    -0.52697302    -1.36993570
H      0.00792413     1.84942586    -0.43665752
H      0.71215023    -0.56716218     0.77572234
H     -1.67131961    -1.31201394     0.75146829
H     -2.15092574     0.30895985     0.14692472
H     -2.42632551    -1.99591502    -2.73891210
H      1.57487791    -0.74588485    -3.05227794
      15
Molecule       5753 -1573.72283971   C1C2C1C1=CC=CN21
C     -0.09324634     1.36138506    -0.13649473
C      1.29735548     0.83227942     0.09960432
C      0.11004769    -0.12550960     0.13107143
C      0.70282367    -0.73278646    -1.12374935
C      0.55176945    -1.20455665    -2.40631414
C      1.61925022    -0.60795641    -3.15778934
C      2.32024136     0.26323066    -2.34368783
N      1.79667636     0.10926913    -1.08242117
H     -0.51727162     1.94064826     0.68075056
H     -0.37961779     1.69299267    -1.12944455
H      1.96221179     1.15020898     0.89161697
H     -0.31637951    -0.63268256     0.98517125
H     -0.19141936    -1.89063035    -2.78183717
H      1.87299085    -0.83817586    -4.18300630
H      3.19289200     0.86435477    -2.54462700
      14
Molecule       5754 -1458.63572056   C1C2C1C1=CN=CN21
C     -0.09518290     1.39083094    -0.07760837
C      1.28879053     0.83417347     0.12336139
C      0.08440272    -0.10706475     0.13496408
C      0.65576002    -0.68899427    -1.14431482
C      0.61922627    -1.20805678    -2.41239519
N      1.69212979    -0.69917970    -3.12722562
C      2.31087493     0.16618161    -2.34591985
N      1.74822589     0.14975549    -1.10265245
H     -0.49804681     1.94250403     0.76846329
H     -0.38886045     1.76626165    -1.05257254
H      1.97573231     1.10713060     0.91186953
H     -0.33826236    -0.63790844     0.97548499
H     -0.05529893    -1.92316481    -2.85574432
H      3.19077163     0.73348147    -2.60731402
      14
Molecule       5755 -1459.61087028   C1C2C1C1=NC=CN21
C     -0.05963403     1.37892161    -0.11383797
C      1.30859725     0.80240787     0.13362374
C      0.09508727    -0.12290126     0.10691548
C      0.70107157    -0.67851581    -1.16358871
N      0.44945772    -1.11482447    -2.37154509
C      1.48872859    -0.56467759    -3.11429818
C      2.28721490     0.27346206    -2.36361684
N      1.81631457     0.11458217    -1.07421644
H     -0.49217682     1.93940680     0.71151034
H     -0.31315398     1.75220857    -1.10072603
H      1.96731332     1.06313608     0.95038219
H     -0.36585147    -0.65326451     0.92741124
H      1.62035998    -0.82855993    -4.15393828
H      3.17434872     0.83024708    -2.61585141
      17
Molecule       5756 -1737.61701784   C1CC1C1=CC=CN1
C      0.43407867     1.57326315     0.15224245
C      1.15192158     0.37952497    -0.41759051
C     -0.26151871     0.23607669     0.12294576
C     -0.51704428    -0.49359332     1.38251915
C     -0.83519882    -0.05639849     2.65163003
C     -1.00362249    -1.19990967     3.48161159
C     -0.78712180    -2.30863517     2.69817324
N     -0.49561637    -1.87075173     1.43082921
H      0.76310117     1.94258443     1.11641418
H      0.08623758     2.34151866    -0.52878607
H      1.29510986     0.32589937    -1.49129645
H      1.95652023    -0.04996432     0.16862228
H     -1.03172698     0.13200754    -0.63970984
H     -0.94607850     0.97694954     2.94314941
H     -1.25558957    -1.20670677     4.53096384
H     -0.81193915    -3.36105313     2.93144137
H     -0.26580216    -2.46064173     0.65001620
      16
Molecule       5757 -1667.90950097   C1CC1C1=CC=CO1
C     -0.14555708     1.45117729    -0.05631148
C      1.25924419     0.96229485     0.15257665
C      0.12361596    -0.03833414     0.04845215
C     -0.31735556    -0.80510597     1.21843911
C     -0.78561261    -2.07514428     1.37428536
C     -1.05093382    -2.24469271     2.77394830
C     -0.72649465    -1.06767748     3.36348122
O     -0.27677361    -0.17896053     2.43105854
H     -0.64612879     1.91837485     0.78378248
H     -0.42156821     1.84546612    -1.02790270
H      1.95885351     1.01711288    -0.67397144
H      1.70034684     1.10187937     1.13264732
H      0.06237016    -0.60763694    -0.87256723
H     -0.92448973    -2.80175883     0.58923834
H     -1.43186563    -3.12550630     3.26660393
H     -0.74995953    -0.70650338     4.37792740
      16
Molecule       5758 -1624.91694472   C1CC1C1=CN=CN1
C      0.40411004     1.58175600     0.15871773
C      1.21942729     0.41593662    -0.33018706
C     -0.22709766     0.21347052     0.09176499
C     -0.55591822    -0.50710446     1.33590789
C     -0.92127260    -0.09658053     2.59462451
N     -1.14120331    -1.17016697     3.42797058
C     -0.91768998    -2.22955857     2.68687495
N     -0.56229381    -1.88911698     1.41512281
H      0.63537146     1.97884132     1.14005561
H      0.07793951     2.32402474    -0.56045555
H      1.45221657     0.35354687    -1.38747090
H      1.99036765     0.03019892     0.32724338
H     -0.92666932     0.06338879    -0.72840382
H     -1.04324470     0.91825093     2.94194130
H     -0.99619515    -3.25787366     3.00778049
H     -0.31992455    -2.51915446     0.66864698
      15
Molecule       5759 -1555.87647041   C1CC1C1=CN=CO1
C     -0.12906505     1.46184262    -0.05781185
C      1.26976435     0.95618513     0.14647208
C      0.12205880    -0.03114842     0.04460245
C     -0.32357202    -0.79154079     1.21332299
C     -0.80665127    -2.04572561     1.40739568
N     -1.07398604    -2.24112381     2.75996635
C     -0.74791975    -1.12047660     3.30774290
O     -0.28183539    -0.18296810     2.44318705
H     -0.62227678     1.93599325     0.78269120
H     -0.40385182     1.85691747    -1.02921886
H      1.96625517     1.00019273    -0.68310057
H      1.71730737     1.09030471     1.12434543
H      0.05053910    -0.60064096    -0.87553125
H     -0.98056841    -2.81880773     0.67638908
H     -0.79644862    -0.83716230     4.34717205
      16
Molecule       5760 -1627.74387487   C1CC1C1=NC=CN1
C      0.88837892     1.47423321     0.31400703
C      0.94092098     0.28233348    -0.59365344
C     -0.26719089     0.49213841     0.29876364
C     -0.46893483    -0.39761083     1.45541063
N      0.47604876    -0.92696018     2.20567915
C     -0.17669229    -1.67892289     3.15565849
C     -1.53122629    -1.60705646     2.98277758
N     -1.70615981    -0.78214886     1.88878838
H      1.51248379     1.45591346     1.19966943
H      0.72331169     2.45437518    -0.11961621
H      0.81282979     0.43137505    -1.66011484
H      1.60001022    -0.53075687    -0.31305820
H     -1.18176024     0.82062259    -0.18535986
H      0.36807877    -2.22810616     3.90861309
H     -2.36378136    -2.04387720     3.50798242
H     -2.58676433    -0.51268535     1.48381322
      15
Molecule       5761 -1557.49983740   C1CC1C1=NC=CO1
C     -0.11023077     1.41855730    -0.14778333
C      1.28149801     0.91173932     0.07009235
C      0.11942529    -0.06537006     0.07698095
C     -0.29839681    -0.66664448     1.34733602
N     -0.29324096    -0.14351416     2.53590943
C     -0.78782093    -1.14609914     3.36043265
C     -1.06966494    -2.23716776     2.61430752
O     -0.75907275    -1.94406272     1.31236826
H     -0.58235892     1.95671608     0.66564468
H     -0.40395302     1.73017103    -1.14372660
H      1.96107992     0.86893005    -0.77347935
H      1.74403431     1.10952465     1.02984608
H      0.01205292    -0.72618486    -0.77460035
H     -0.90199764    -1.00410157     4.42335232
H     -1.45907357    -3.22116807     2.80770651
      16
Molecule       5762 -1608.71465023   C1CN1C1=CC=CN1
C      0.95950161    -0.37806616    -0.80076139
C     -0.25170658    -1.16972261    -1.14268126
N     -0.27736373    -0.16321453    -0.06438051
C     -0.33409000    -0.61145030     1.26566653
C      0.62777629    -0.84377554     2.22563610
C     -0.05514305    -1.20959757     3.42428633
C     -1.40127731    -1.19132394     3.16031816
N     -1.56136809    -0.82347838     1.84235511
H      1.76436808    -0.90713260    -0.29721492
H      1.27430792     0.44909710    -1.42975323
H     -0.84367513    -0.92283830    -2.01861866
H     -0.25943921    -2.21612683    -0.84839322
H      1.69332809    -0.74365787     2.09322773
H      0.39978897    -1.45983341     4.37036410
H     -2.25408794    -1.40645953     3.78305999
H     -2.43541577    -0.67559867     1.36889008
      15
Molecule       5763 -1538.15309296   C1CN1C1=CC=CO1
C      0.25008906     1.58701018     0.10583105
C      1.26700479     0.54774134    -0.19582081
N     -0.12725973     0.16439534     0.07956318
C     -0.41803004    -0.46971728     1.28429583
C     -1.32513431    -1.43950840     1.57378819
C     -1.19066287    -1.71543692     2.97522561
C     -0.21299797    -0.89378874     3.43221511
O      0.27429122    -0.12314638     2.41802607
H      0.30595111     2.07141578     1.07594348
H     -0.17898473     2.18414068    -0.69326455
H      1.59038021     0.37590981    -1.21813734
H      2.00472233     0.33538437     0.57200315
H     -2.00100952    -1.89448310     0.86847673
H     -1.75003069    -2.43080942     3.55749995
H      0.23751175    -0.73472889     4.39793434
      14
Molecule       5764 -1425.60550464   C1CN1C1=CN=CO1
C      0.23491225     1.59458327     0.10116112
C      1.26933834     0.57211325    -0.19887805
N     -0.11881938     0.16512114     0.07756586
C     -0.40088643    -0.47197114     1.27618411
C     -1.27754217    -1.45343176     1.59847133
N     -1.17268241    -1.74565993     2.95502220
C     -0.25648951    -0.94333156     3.38127858
O      0.27341492    -0.12983195     2.43478617
H      0.28160537     2.08265130     1.06995587
H     -0.20519174     2.18134260    -0.69922652
H      1.59378545     0.40316381    -1.22102704
H      2.01150539     0.37274887     0.56819157
H     -1.96976568    -1.96335068     0.94951629
H      0.13476116    -0.84101083     4.38155970
      15
Molecule       5765 -1500.15362956   C1CN1C1=NC=CN1
C      0.29405381     1.62464636     0.10187853
C      1.13842132     0.48874765    -0.33288110
N     -0.25262455     0.26002960     0.12417197
C     -0.39469199    -0.31995233     1.39477988
N      0.14290327     0.04384488     2.53768075
C     -0.32629909    -0.86211888     3.46441031
C     -1.15178276    -1.77837482     2.87174119
N     -1.18760111    -1.41683098     1.54008474
H      0.51937422     2.06942563     1.06557652
H     -0.16267195     2.27837308    -0.63508311
H      1.30684718     0.29617801    -1.38806550
H      1.92787723     0.17234414     0.34206273
H     -0.04319355    -0.79854367     4.50407088
H     -1.70321196    -2.62161367     3.25192478
H     -1.70923555    -1.84987094     0.79679240
      14
Molecule       5766 -1428.85851373   C1CN1C1=NC=CO1
C     -0.14988244     1.34583440    -0.23727672
C      1.25750472     0.90335784    -0.03230946
N      0.16446250    -0.04818611     0.11288324
C     -0.12201502    -0.50642127     1.38327935
N      0.68227838    -0.68582376     2.38649608
C     -0.12883240    -1.25257773     3.36663561
C     -1.38737588    -1.37478535     2.89406874
O     -1.39954883    -0.89705287     1.60454087
H     -0.60001954     1.96526685     0.53346965
H     -0.54637625     1.48477997    -1.23759575
H      1.90150746     0.72769649    -0.88794037
H      1.76032818     1.21365603     0.87830086
H      0.26005038    -1.52438911     4.33508597
H     -2.32366583    -1.73883807     3.27882342
      16
Molecule       5767 -1611.90679089   C1NC1C1=CC=CN1
C      0.05098120     1.56467134     0.01360460
N      1.23473245     0.70125918    -0.07755865
C     -0.08693451     0.07447129     0.05820039
C     -0.33496082    -0.66742951     1.31031009
C      0.46496065    -0.88521334     2.41081806
C     -0.28890447    -1.64509050     3.34822868
C     -1.52726184    -1.87163794     2.79579041
N     -1.54496921    -1.27542568     1.55814076
H     -0.02843448     2.12613041     0.93965948
H     -0.29134393     2.08733960    -0.87664043
H      1.55491264     0.63765334    -1.03943769
H     -0.51788561    -0.37669532    -0.83655104
H      1.48102446    -0.53789710     2.50821527
H      0.04430113    -1.99279293     4.31411266
H     -2.38738659    -2.40551725     3.16665794
H     -2.33312939    -1.26263448     0.93459124
      15
Molecule       5768 -1541.08607222   C1NC1C1=CC=CO1
C      0.41190243     1.53816478     0.22247373
N      1.24174753     0.40783127    -0.21215832
C     -0.19140218     0.18278738     0.09404860
C     -0.52625441    -0.65680505     1.25131900
C     -1.43765716    -1.65409160     1.42863808
C     -1.30820435    -2.08522213     2.78936562
C     -0.32999077    -1.31679092     3.33225670
O      0.15365982    -0.44015108     2.41128369
H      0.64786780     1.91358428     1.21331347
H      0.11969461     2.29588809    -0.50026208
H      1.37116072     0.43544696    -1.22054431
H     -0.86342884     0.02354226    -0.74532891
H     -2.11561915    -2.03749863     0.68198075
H     -1.86686631    -2.86177127     3.28770449
H      0.12425703    -1.26529653     4.30779099
      15
Molecule       5769 -1498.84840986   C1NC1C1=CN=CN1
C      0.01912364     1.56123966    -0.00289395
N      1.23491922     0.74026765    -0.03452716
C     -0.06876500     0.06769551     0.04476091
C     -0.33381824    -0.67093747     1.29318155
C      0.44104912    -0.94594776     2.39188012
N     -0.26693781    -1.66928125     3.32549990
C     -1.45874251    -1.83522443     2.80402548
N     -1.55661834    -1.25151884     1.57338019
H     -0.12105001     2.12556021     0.91408167
H     -0.30295385     2.06416119    -0.91150346
H      1.60042940     0.68151189    -0.98042788
H     -0.44197350    -0.40652033    -0.86349588
H      1.46926156    -0.66119918     2.54730108
H     -2.28483058    -2.36386057     3.25620279
H     -2.37197916    -1.23128232     0.98382329
      14
Molecule       5770 -1428.92000966   C1NC1C1=CN=CO1
C      0.40566785     1.54807069     0.22352104
N      1.25560843     0.42676250    -0.19239566
C     -0.17764654     0.18367937     0.09001910
C     -0.51330618    -0.65565777     1.24414713
C     -1.41338646    -1.64892314     1.45919611
N     -1.31257272    -2.09202934     2.77323214
C     -0.37620190    -1.35882033     3.27613606
O      0.16168795    -0.45894878     2.41955346
H      0.62109721     1.93201681     1.21581472
H      0.11319835     2.29760067    -0.50733244
H      1.40366691     0.45015214    -1.19822455
H     -0.83742636     0.01227356    -0.75649880
H     -2.12269945    -2.07654915     0.76847374
H      0.02797830    -1.37487146     4.27595823
      15
Molecule       5771 -1503.60179409   C1NC1C1=NC=CN1
C      1.00912913     1.04742148     0.03890801
N      0.30729133     0.04102937    -0.76932485
C     -0.37172362     0.61339579     0.40751491
C     -0.62734111    -0.33990516     1.50440561
N     -1.31118661    -0.11148248     2.60593527
C     -1.25242921    -1.28857049     3.31758743
C     -0.52858442    -2.23191768     2.63616225
N     -0.13050158    -1.60822481     1.47560882
H      1.85517317     0.67006662     0.60545635
H      1.13491749     2.04929374    -0.36261379
H     -0.05183664     0.45076753    -1.62617631
H     -1.16465482     1.34046026     0.25848888
H     -1.73608313    -1.38924201     4.27739065
H     -0.27086291    -3.25474362     2.85427741
H      0.36850534    -1.99507081     0.69054267
      14
Molecule       5772 -1429.24568707   C1NC1C1=NC=CO1
C      0.42607159     1.54796614     0.17384097
N      1.10198496     0.36524570    -0.37080040
C     -0.28098339     0.24324689     0.15926008
C     -0.44818732    -0.53747220     1.39532673
N      0.05827423    -0.32831615     2.56993642
C     -0.40976495    -1.38074548     3.34397522
C     -1.19611609    -2.17604361     2.58271973
O     -1.23163365    -1.64658658     1.32333434
H      0.82894675     1.90043362     1.11764277
H      0.07364012     2.32083470    -0.50399917
H      1.06299130     0.37845114    -1.38754325
H     -1.08334567     0.10063081    -0.55853275
H     -0.15055940    -1.48029227     4.38595172
H     -1.76771445    -3.07299237     2.74610087
      15
Molecule       5773 -1548.57100517   C1OC1C1=CC=CN1
C      0.19605615     1.55985301     0.05473764
O      1.14291503     0.53173292    -0.23177402
C     -0.19588892     0.13597892     0.07340235
C     -0.39225253    -0.62223027     1.32187662
C      0.39618607    -0.73399080     2.44762791
C     -0.28043738    -1.58560931     3.36215073
C     -1.46138330    -1.97176406     2.77155644
N     -1.51738956    -1.38548083     1.53201615
H      0.33696119     2.07330698     1.00415012
H     -0.08099463     2.19052922    -0.79002031
H     -0.75988138    -0.23215951    -0.78727396
H      1.36118483    -0.26949985     2.57617877
H      0.06533470    -1.88860479     4.33846028
H     -2.25669272    -2.61100254     3.11930620
H     -2.27463026    -1.48672502     0.87855582
      14
Molecule       5774 -1477.83876533   C1OC1C1=CC=CO1
C      0.45519786     1.50037397     0.21674617
O      1.15937945     0.35856233    -0.26376941
C     -0.22396743     0.20005857     0.10071438
C     -0.53450733    -0.64510469     1.25861626
C     -1.42042265    -1.66541666     1.43373647
C     -1.27573982    -2.09949921     2.79068228
C     -0.31190923    -1.31140661     3.33303576
O      0.14705634    -0.41862503     2.41732120
H      0.75404620     1.85167576     1.20218979
H      0.25146722     2.27670850    -0.52021217
H     -0.89163759     0.03731460    -0.74410737
H     -2.09016253    -2.06173270     0.68649661
H     -1.81345233    -2.89145893     3.28747507
H      0.14606952    -1.25727966     4.30679723
      14
Molecule       5775 -1434.98488867   C1OC1C1=CN=CN1
C      0.13476913     1.56224877     0.03907797
O      1.16790460     0.59782917    -0.15498578
C     -0.15731582     0.11362685     0.05124397
C     -0.38163750    -0.63536406     1.30032501
C      0.38734403    -0.80677431     2.42488466
N     -0.25942646    -1.60013580     3.34383859
C     -1.40674155    -1.91075435     2.78876000
N     -1.53329897    -1.35658383     1.54743988
H      0.16656019     2.09562414     0.98708973
H     -0.11859248     2.15892063    -0.83671240
H     -0.62606762    -0.30673729    -0.84165768
H      1.37525033    -0.41360567     2.60558412
H     -2.17962394    -2.52640256     3.22413107
H     -2.32256373    -1.44730012     0.92942017
      13
Molecule       5776 -1365.15688998   C1OC1C1=CN=CO1
C      0.44279179     1.51261942     0.21874584
O      1.17512646     0.37982903    -0.24141231
C     -0.20978203     0.19888693     0.09559306
C     -0.52253097    -0.64526579     1.25100145
C     -1.38822093    -1.66980550     1.46109310
N     -1.27848674    -2.10997680     2.77364132
C     -0.36695654    -1.34743850     3.28114548
O      0.14264431    -0.42781446     2.43000928
H      0.71647991     1.87549299     1.20729774
H      0.23775830     2.27999968    -0.52667889
H     -0.86130519     0.01956356    -0.75847626
H     -2.07888849    -2.12112384     0.76659012
H      0.03440526    -1.35432832     4.28218238
      14
Molecule       5777 -1438.84469942   C1OC1C1=NC=CN1
C      0.87050515     0.95994973    -0.11063118
O     -0.02844778     0.09059909    -0.80352684
C     -0.46210433     0.65312130     0.44267322
C     -0.64822332    -0.32093346     1.53482613
N     -1.23745363    -0.10386144     2.69054940
C     -1.14933106    -1.29734782     3.37017661
C     -0.50714718    -2.24093576     2.61142147
N     -0.18448319    -1.59942662     1.43720131
H      1.74740661     0.48091192     0.32107752
H      1.04468029     1.92407940    -0.58534742
H     -1.23602321     1.41458828     0.37432581
H     -1.55590991    -1.40896234     4.36371745
H     -0.26389640    -3.27600937     2.78329245
H      0.22690202    -1.99305262     0.60669871
      13
Molecule       5778 -1365.11861190   C1OC1C1=NC=CO1
C      0.36795601     1.51943696     0.12740469
O      1.02711605     0.36128141    -0.37495111
C     -0.30797417     0.21506020     0.13341033
C     -0.45825023    -0.54746202     1.38531374
N      0.08774054    -0.33647440     2.54213672
C     -0.37803287    -1.37000288     3.33993273
C     -1.20197465    -2.15768300     2.60888285
O     -1.26297300    -1.64125279     1.34678252
H      0.75481832     1.90465452     1.06802396
H      0.07988920     2.26019996    -0.61716380
H     -1.05876945    -0.00969974    -0.62100700
H     -0.09039948    -1.46487760     4.37480203
H     -1.78525184    -3.04206787     2.79762004
      17
Molecule       5779 -1735.85810880   C1CC1C1=CNC=C1
C     -0.12568157     1.44069766    -0.18523894
C      1.28228352     0.97633479     0.06618886
C      0.14944636    -0.03037484     0.05439236
C     -0.29599697    -0.70956859     1.29337723
C     -0.35234399    -0.19578793     2.57441913
N     -0.82723161    -1.17897212     3.40819793
C     -1.07847636    -2.31709274     2.68958850
C     -0.75911945    -2.05693421     1.37750999
H     -0.63834678     1.97980613     0.60432936
H     -0.39327050     1.75712177    -1.18781121
H      1.98072619     0.97408159    -0.76390017
H      1.73322733     1.19788202     1.02767739
H      0.09784183    -0.66343515    -0.82599222
H     -0.09685753     0.77810920     2.96061102
H     -0.96826165    -1.07548836     4.39715353
H     -1.45872228    -3.20558220     3.16720508
H     -0.84393119    -2.75083878     0.55450146
      16
Molecule       5780 -1624.77638259   C1CC1C1=CNC=N1
C     -0.19829585     1.33358805    -0.31133442
C      1.21224720     1.10616825     0.15484071
C      0.24128767    -0.05624111     0.10296144
C     -0.26841270    -0.68871611     1.33685009
C     -0.58167673    -0.12778396     2.55315536
N     -1.01016939    -1.17454325     3.34290328
C     -0.94044361    -2.30376470     2.58808397
N     -0.49926580    -2.04970689     1.37760059
H     -0.88107556     1.85408762     0.35205321
H     -0.37167458     1.52058739    -1.36550470
H      2.01124101     1.13641009    -0.57796222
H      1.49388384     1.47106668     1.13703775
H      0.38887768    -0.77565017    -0.69435660
H     -0.54393594     0.88212294     2.92590642
H     -1.31633948    -1.10946196     4.29879804
H     -1.22189975    -3.27342045     2.97073096
      16
Molecule       5781 -1664.03714003   C1CC1C1=COC=C1
C      0.17199498     1.58522737     0.06713180
C      1.30407964     0.61763681    -0.15904214
C     -0.10878655     0.10325849     0.03951189
C     -0.48102090    -0.63497505     1.26826880
C     -1.01661723    -0.13948510     2.41794293
O     -1.22316679    -1.12881313     3.32933428
C     -0.81745852    -2.28726519     2.74643801
C     -0.35587913    -2.05325511     1.49290189
H      0.13248941     2.09434792     1.02343027
H     -0.17312821     2.18381827    -0.76824359
H      1.73777372     0.54884391    -1.15056715
H      2.00636470     0.46670047     0.65304003
H     -0.58833872    -0.26462694    -0.86433065
H     -1.30593448     0.85034241     2.72920885
H     -0.92005392    -3.17474436     3.34899780
H      0.03343619    -2.78529011     0.80216010
      15
Molecule       5782 -1553.47436416   C1CC1C1=COC=N1
C     -0.30119799     1.14653887    -0.45441533
C      1.03654765     1.30580594     0.21557481
C      0.39154780    -0.05625174     0.16046542
C     -0.15241210    -0.69767444     1.37139348
C     -0.05715330    -0.34589405     2.67885507
O     -0.75344703    -1.25888525     3.42568647
C     -1.23007846    -2.13320430     2.51364696
N     -0.91726973    -1.86584547     1.29037435
H     -1.17383054     1.53254651     0.06003782
H     -0.35214685     1.20159363    -1.53593502
H      1.91106294     1.47422272    -0.40239013
H      1.06525277     1.82247865     1.16861867
H      0.80729043    -0.76357024    -0.55023733
H      0.42752383     0.44497038     3.22335089
H     -1.81491940    -2.95732857     2.89150161
      16
Molecule       5783 -1606.77125340   C1CN1C1=CNC=C1
C     -0.19981895     1.26543874    -0.35412637
C      1.22132674     1.05275990     0.03970506
N      0.26630800    -0.04570167     0.09137098
C     -0.15211040    -0.51825114     1.35230605
C      0.64490098    -0.77874282     2.44819748
N     -0.16326606    -1.31340487     3.42751176
C     -1.45312290    -1.38756940     2.97813435
C     -1.48280788    -0.90507958     1.69040172
H     -0.82345455     1.83688191     0.32977480
H     -0.47789940     1.33294460    -1.40195029
H      1.99790706     0.96844801    -0.71512058
H      1.53989343     1.48754159     0.98509654
H      1.70444222    -0.65337428     2.59655495
H      0.14916986    -1.59383462     4.33938963
H     -2.24058545    -1.77297228     3.60561731
H     -2.34898793    -0.83621961     1.05092431
      15
Molecule       5784 -1497.69253742   C1CN1C1=CNC=N1
C      0.23160687     1.59251616     0.08263140
C      1.23949334     0.55324947    -0.23440220
N     -0.15065355     0.17066077     0.06493086
C     -0.37978582    -0.43398038     1.31812727
C     -1.30552989    -1.41334838     1.56628696
N     -1.17766587    -1.69719320     2.91063452
C     -0.19827215    -0.89093812     3.40362459
N      0.30537219    -0.11566629     2.47156074
H      0.30719548     2.06942561     1.05528739
H     -0.21019162     2.19219972    -0.70810492
H      1.54834453     0.37889671    -1.26118022
H      1.98299540     0.34135389     0.52819783
H     -2.01481369    -1.91214705     0.92929796
H     -1.71120178    -2.37504582     3.42769470
H      0.10087466    -0.91418396     4.44108106
      15
Molecule       5785 -1534.76642436   C1CN1C1=COC=C1
C     -0.18109172     1.29520942    -0.33382816
C      1.23904798     1.02013478     0.02529847
N      0.24124416    -0.03917471     0.09134470
C     -0.16389663    -0.50986159     1.34976787
C      0.60504711    -0.75613237     2.44960423
O     -0.15665328    -1.29653498     3.44651601
C     -1.42312381    -1.38423441     2.97226442
C     -1.49656702    -0.92406691     1.69769232
H     -0.76399754     1.88694018     0.36807752
H     -0.47976083     1.37966231    -1.37432599
H      1.99208245     0.90847572    -0.74894341
H      1.59786893     1.43403496     0.96527432
H      1.65367708    -0.63945465     2.66202312
H     -2.15206910    -1.79034391     3.65427092
H     -2.37178630    -0.88057273     1.06903915
      14
Molecule       5786 -1425.80630767   C1CN1C1=COC=N1
C      0.21427388     1.59318187     0.08336412
C      1.24311029     0.57299991    -0.22735998
N     -0.14192149     0.16358474     0.06403835
C     -0.36931843    -0.44447065     1.30775594
C     -1.26419584    -1.42647535     1.57611276
O     -1.16623350    -1.73393920     2.90723423
C     -0.20485751    -0.90825218     3.37131792
N      0.30851040    -0.12171201     2.48518981
H      0.27528913     2.07444592     1.05490320
H     -0.23711957     2.18132000    -0.70996966
H      1.55813486     0.40118049    -1.25219311
H      1.98829672     0.37589171     0.53753138
H     -1.98348320    -1.97223056     0.99298042
H      0.03639393    -0.98546387     4.42013756
      16
Molecule       5787 -1612.03417532   C1NC1C1=CNC=C1
C      0.05532631     1.56066546     0.00625535
N      1.25780681     0.71455416    -0.01309917
C     -0.06810619     0.07232239     0.03557966
C     -0.40357349    -0.67732105     1.26626980
C      0.39378029    -0.80665666     2.38262219
N     -0.28952931    -1.55976416     3.30313925
C     -1.51123175    -1.92206267     2.79595945
C     -1.61206952    -1.38913068     1.53276261
H     -0.09212105     2.11682623     0.92749590
H     -0.23243467     2.08760829    -0.90055887
H      1.63491407     0.66525659    -0.95522233
H     -0.43410338    -0.37757020    -0.88640629
H      1.38454769    -0.42997978     2.57293107
H      0.06204214    -1.82173324     4.20682377
H     -2.19694778    -2.52415133     3.37010098
H     -2.45710004    -1.49133287     0.86834476
      15
Molecule       5788 -1500.84326247   C1NC1C1=CNC=N1
C      1.04401302     1.09729642     0.05098055
N      0.36168345     0.13058748    -0.82117505
C     -0.31920575     0.59772156     0.39842778
C     -0.54787485    -0.41339864     1.45028452
C     -0.13505061    -1.72152359     1.47467053
N     -0.58985419    -2.22171220     2.67525200
C     -1.25232957    -1.21419097     3.30949493
N     -1.24659029    -0.10935946     2.60056295
H      1.90259658     0.70015130     0.58463992
H      1.14465203     2.12790711    -0.28032026
H     -0.02083474     0.60149928    -1.63602370
H     -1.12796666     1.31753478     0.29524489
H      0.41108844    -2.31608579     0.76345859
H     -0.46826496    -3.16251807     3.00990613
H     -1.71625090    -1.34668281     4.27558862
      15
Molecule       5789 -1539.61707256   C1NC1C1=COC=C1
C      0.02910381     1.55429025    -0.00463175
N      1.25439348     0.74339482     0.01827890
C     -0.05137879     0.06329022     0.02849835
C     -0.39609500    -0.68223310     1.25781959
C      0.38508934    -0.84814065     2.36004408
O     -0.26399796    -1.58091100     3.30479169
C     -1.48328211    -1.89205173     2.79376846
C     -1.62447581    -1.37285089     1.54777975
H     -0.16270537     2.11142618     0.90757019
H     -0.24876317     2.06427663    -0.92373159
H      1.66435978     0.69859681    -0.91020269
H     -0.37860131    -0.40585173    -0.89812570
H      1.38157281    -0.52228895     2.60236162
H     -2.12249419    -2.48056272     3.43107578
H     -2.48912170    -1.46196170     0.90805768
      14
Molecule       5790 -1429.14277552   C1NC1C1=COC=N1
C      0.99758053     1.17085067     0.07424830
N      0.44335059     0.12995815    -0.80124582
C     -0.33576406     0.56641660     0.36756451
C     -0.52252460    -0.44039048     1.42884161
C     -0.07457308    -1.71882639     1.48902641
O     -0.48826530    -2.25703674     2.67786162
C     -1.17712516    -1.25946451     3.27282376
N     -1.23741802    -0.16203972     2.59362634
H      1.85834118     0.86217515     0.65987267
H      1.02390115     2.19870556    -0.27820745
H      0.06493172     0.54300661    -1.64866167
H     -1.19730646     1.21088441     0.20907196
H      0.49448118    -2.35120985     0.83233630
H     -1.60479436    -1.47357600     4.23975531
      15
Molecule       5791 -1549.04853987   C1OC1C1=CNC=C1
C      0.10717625     1.53925366     0.01802093
O      1.19967003     0.62615390    -0.07794250
C     -0.12090019     0.08082637     0.02747702
C     -0.43278670    -0.66985400     1.26088696
C      0.36372020    -0.74316420     2.38358413
N     -0.28268927    -1.52613655     3.30420206
C     -1.47792036    -1.96182158     2.79161586
C     -1.59933882    -1.44871606     1.52220225
H      0.03482777     2.08431756     0.95778560
H     -0.09789382     2.11898869    -0.88189694
H     -0.49166315    -0.36265495    -0.89810056
H      1.33551798    -0.32028367     2.57537756
H      0.08044943    -1.76842273     4.20900775
H     -2.13359858    -2.59536276     3.36675385
H     -2.43134611    -1.60515253     0.85232346
      14
Molecule       5792 -1437.33051907   C1OC1C1=CNC=N1
C      0.93412835     1.01599367    -0.09137842
O      0.06277526     0.17135310    -0.84271712
C     -0.39257939     0.63829296     0.43084532
C     -0.56644932    -0.38967280     1.47617840
C     -0.18330866    -1.70662125     1.43581723
N     -0.57091460    -2.22963865     2.64919246
C     -1.16633097    -1.22627399     3.35325205
N     -1.18309504    -0.10256804     2.67495081
H      1.81775019     0.53007305     0.31902228
H      1.09045485     2.01230917    -0.50354648
H     -1.18154594     1.38892287     0.39430962
H      0.29442330    -2.29703536     0.67347242
H     -0.45602370    -3.18369559     2.94720344
H     -1.56716630    -1.37545051     4.34468017
      14
Molecule       5793 -1476.02338044   C1OC1C1=COC=C1
C      0.07494911     1.53770306     0.00746070
O      1.20529762     0.66794123    -0.03038459
C     -0.09286928     0.07145953     0.02228863
C     -0.42244096    -0.67134886     1.25588366
C      0.35560026    -0.77995186     2.36785870
O     -0.26165210    -1.53793725     3.31190407
C     -1.45577718    -1.92297889     2.79182743
C     -1.61173109    -1.42905791     1.53724832
H     -0.05987098     2.08879194     0.93639612
H     -0.11645533     2.09612045    -0.90823331
H     -0.40562441    -0.40096221    -0.91000553
H      1.33448080    -0.40663097     2.61423206
H     -2.06867798    -2.53799094     3.42972831
H     -2.46144415    -1.57591855     0.88860404
      13
Molecule       5794 -1365.00628771   C1OC1C1=COC=N1
C      0.90214760     1.09336646    -0.05845341
O      0.15237570     0.15785594    -0.83297791
C     -0.41197250     0.60524666     0.40022721
C     -0.53935729    -0.41893165     1.45420337
C     -0.11114620    -1.70565405     1.44996182
O     -0.46006283    -2.26792438     2.64715771
C     -1.09087123    -1.27568219     3.31170755
N     -1.17657057    -0.16000172     2.66538780
H      1.80250844     0.69914861     0.40895204
H      0.98552959     2.09255068    -0.48345024
H     -1.26506716     1.27648635     0.30699662
H      0.39607832    -2.33455935     0.74092150
H     -1.45871195    -1.50833234     4.29862284
      17
Molecule       5795 -1731.01122566   C1CC1N1C=CC=C1
C     -0.13788671     1.43076735    -0.16782736
C      1.27803474     0.95748608     0.08202901
C      0.14070189    -0.02790083     0.07525566
N     -0.29003541    -0.68201323     1.27747455
C     -0.33734251    -0.14945175     2.54437984
C     -0.81049702    -1.11639870     3.40249352
C     -1.06096936    -2.28188272     2.63058277
C     -0.73126049    -1.98284043     1.32882535
H     -0.63364011     1.98002509     0.62453844
H     -0.41877926     1.73767988    -1.16913783
H      1.97750710     0.93684397    -0.74624137
H      1.72624309     1.19099655     1.04113460
H      0.06678067    -0.69696925    -0.77365635
H     -0.03310883     0.86704223     2.73376038
H     -0.95863643    -0.99602489     4.46473949
H     -1.43826584    -3.22870515     2.98481955
H     -0.77036162    -2.57902180     0.43087990
      16
Molecule       5796 -1618.03065580   C1CC1N1C=CN=C1
C     -0.13626836     1.43590738    -0.15537339
C      1.27845262     0.95467135     0.07916080
C      0.13862123    -0.02751054     0.06125661
N     -0.28689315    -0.69375573     1.26158127
C     -0.73798249    -1.99543609     1.33121991
C     -1.03389722    -2.21891963     2.65009094
N     -0.77801106    -1.09549966     3.39743879
C     -0.33421373    -0.20508452     2.53702051
H     -0.62758345     1.97373720     0.64752603
H     -0.42146518     1.75814778    -1.15047339
H      1.97265300     0.94388771    -0.75352867
H      1.73367959     1.17027717     1.03915492
H      0.05659731    -0.68568305    -0.79494200
H     -0.80024913    -2.61417103     0.45117859
H     -1.41472314    -3.12276960     3.10064557
H     -0.03400674     0.80282381     2.77986340
      22
Molecule       5797 -2063.17897051   CC(=O)CC(C)(C)C
C     -0.16402716     1.59001650     0.00507471
C      0.11131909     0.09311269     0.00821285
O      1.24533358    -0.33145363     0.00414932
C     -1.13001447    -0.79400479     0.01625571
C     -0.94836845    -2.32876900     0.00048747
C     -0.18245094    -2.79952501     1.25168545
C     -2.35407080    -2.96030099     0.00754156
C     -0.20558430    -2.77586196    -1.27311464
H      0.77915421     2.13728750     0.01873034
H     -0.73882059     1.87079423    -0.88465101
H     -0.76788037     1.87280268     0.87445774
H     -1.72052569    -0.50016797     0.89703300
H     -1.74524560    -0.48458996    -0.84182587
H     -0.70220213    -2.49616680     2.16837354
H     -0.10781894    -3.89241800     1.26299729
H      0.82679150    -2.38560118     1.27510927
H     -2.93493063    -2.65502064    -0.87039599
H     -2.28548364    -4.05335446    -0.00235462
H     -2.91913928    -2.67010288     0.90076459
H      0.80364133    -2.36243408    -1.30679238
H     -0.13204697    -3.86835423    -1.30677862
H     -0.74135689    -2.45468057    -2.17438145
      20
Molecule       5798 -1882.96703615   CC(=O)CC(C)(C)O
C     -1.31360607     0.94810984    -2.76558781
C     -1.35268691    -0.42670214    -2.13043238
O     -2.28196420    -1.18453310    -2.33268812
C     -0.18696754    -0.78598358    -1.21933521
C      0.00515156    -2.29858224    -0.95003709
C      0.38434179    -3.04231716    -2.24355836
C      1.08841821    -2.49512298     0.11293038
O     -1.18579201    -2.84317208    -0.39503672
H     -1.08649718     1.71531877    -2.01766829
H     -0.50843599     0.98348655    -3.50917575
H     -2.26517011     1.16488272    -3.25225025
H      0.73104882    -0.33461023    -1.61497121
H     -0.38380760    -0.27961842    -0.26294075
H      1.32916389    -2.67346619    -2.65833320
H      0.49529328    -4.10891655    -2.03023006
H     -0.39351718    -2.92860137    -3.00365503
H      0.80527848    -1.99287681     1.04256519
H      1.20508022    -3.56125290     0.32679346
H      2.05274118    -2.09986900    -0.22132736
H     -1.89187256    -2.62264524    -1.01996052
      21
Molecule       5799 -1958.47901561   CC(=O)NC(C)(C)C
C     -0.14432265     1.53782189    -0.01307379
C      0.08492773     0.03105396    -0.04723570
O      1.20897033    -0.43721739    -0.13475772
N     -1.04526446    -0.72627704     0.02663525
C     -1.09751647    -2.20339351     0.01352914
C     -0.32292020    -2.76805687     1.21837759
C     -2.58059569    -2.58587217     0.11749294
C     -0.50717025    -2.73915466    -1.30364786
H      0.40521329     1.95522191     0.83481312
H      0.27810344     1.97568278    -0.92133656
H     -1.19502166     1.82923618     0.06639261
H     -1.92546577    -0.24349668     0.09652933
H     -0.75336300    -2.40534686     2.15744160
H     -0.37247567    -3.86169062     1.21924416
H      0.72293703    -2.46206515     1.17249895
H     -3.15235430    -2.18720260    -0.72811342
H     -2.69077568    -3.67344263     0.11307567
H     -3.02273944    -2.20754146     1.04607849
H      0.53476027    -2.43254811    -1.40327513
H     -0.55814995    -3.83256547    -1.32223266
H     -1.06890139    -2.35584750    -2.16167696
      20
Molecule       5800 -1895.60884191   CC(=O)OC(C)(C)C
C     -0.22131189     1.49019526     0.01196831
C      0.11638106     0.01477644     0.00086010
O      1.23885373    -0.42907478    -0.01244964
O     -1.01429066    -0.71419495     0.00794533
C     -0.98331096    -2.18333773    -0.00027524
C     -0.28695171    -2.70280114     1.26178432
C     -2.46850909    -2.55076244     0.01223845
C     -0.31176859    -2.68909710    -1.28120853
H      0.69955283     2.07222238     0.00662435
H     -0.82892347     1.74289482    -0.86156767
H     -0.81277678     1.73339620     0.89916729
H     -0.76092359    -2.28652372     2.15614257
H     -0.37916372    -3.79257861     1.30690648
H      0.77053651    -2.43961777     1.26652050
H     -2.97396673    -2.14234702    -0.86722649
H     -2.58759007    -3.63796652     0.00750028
H     -2.95665433    -2.15197135     0.90578725
H      0.74544171    -2.42572032    -1.30376458
H     -0.40490441    -3.77834084    -1.33623525
H     -0.80309275    -2.26330255    -2.16161325
      21
Molecule       5801 -1958.03599392   CC(C)(C)CC(N)=O
C     -0.14201512     1.57417297     0.14204371
C     -0.00592653     0.04261300     0.04667063
C      0.68303854    -0.50700935     1.30981729
C     -1.41098149    -0.57892712    -0.07137254
C      0.78425487    -0.35832802    -1.22061325
C      2.24874810     0.07996116    -1.30590544
N      2.94196953    -0.52340788    -2.31926495
O      2.78371078     0.88408783    -0.56486389
H      0.83761433     2.04778203     0.21515959
H     -0.65694253     1.97713840    -0.73842118
H     -0.73255139     1.84913781     1.02294711
H      0.09127667    -0.26946521     2.20049676
H      0.78215416    -1.59814933     1.26170573
H      1.67798849    -0.07526415     1.43169788
H     -1.93321401    -0.22145698    -0.96637554
H     -1.36323996    -1.67274807    -0.12494606
H     -2.02252901    -0.31469098     0.79788086
H      0.75368202    -1.44995995    -1.33752814
H      0.27603104     0.04954025    -2.10610517
H      2.49632516    -1.12067331    -2.99323858
H      3.88349617    -0.21367554    -2.49639520
      20
Molecule       5802 -1847.30630053   CC(C)(C)NC(N)=O
C     -0.05849724     1.56472310     0.08781324
C      0.01237239     0.02870677     0.04304504
C      0.70220291    -0.51620108     1.30815402
C     -1.40469278    -0.55112328    -0.07366576
N      0.73119210    -0.39920880    -1.17627516
C      2.05279631    -0.11555730    -1.42659885
N      2.56522736    -0.79147412    -2.53583870
O      2.74301575     0.63080490    -0.75329401
H      0.94436672     1.99028648     0.12822902
H     -0.56757995     1.95087692    -0.80087078
H     -0.61739892     1.88749376     0.97195385
H      0.15406776    -0.20848539     2.20470995
H      0.73479269    -1.61092713     1.28949101
H      1.72381080    -0.13863555     1.37360371
H     -1.90419077    -0.18880882    -0.97811687
H     -1.38491745    -1.64730005    -0.10373713
H     -2.00619327    -0.25520473     0.78990290
H      0.37081017    -1.23358454    -1.61321593
H      1.93141015    -0.96533086    -3.30238368
H      3.45020752    -0.40488191    -2.82937876
      19
Molecule       5803 -1786.30547754   CC(C)(C)OC(N)=O
C     -0.05945175     1.56573290     0.07136653
C      0.03771083     0.03654639     0.06144493
C      0.70234016    -0.50871298     1.32967748
C     -1.34409113    -0.59065343    -0.13602852
O      0.76750650    -0.41575978    -1.12610773
C      2.06040071    -0.07121799    -1.31528761
N      2.52557147    -0.67493513    -2.45440466
O      2.73607856     0.63120932    -0.59612512
H      0.92416846     2.01952262     0.18906921
H     -0.50676292     1.92393021    -0.86120859
H     -0.69971198     1.88705841     0.89903550
H      0.08745859    -0.26155687     2.20089370
H      0.78918272    -1.59827691     1.27403348
H      1.69552406    -0.08151477     1.46606382
H     -1.79998597    -0.23445586    -1.06408540
H     -1.26920382    -1.68053165    -0.18448762
H     -2.00058662    -0.32443506     0.69710567
H      1.85910595    -1.04641873    -3.10963907
H      3.39435275    -0.31984334    -2.81521444
      19
Molecule       5804 -1732.34217324   CC(C)([NH3+])CC([O-])=O
C     -0.10135780     1.55941299     0.08115378
C      0.06090554     0.04461729     0.04661962
C      0.67073691    -0.50661964     1.32972671
N     -1.40807787    -0.54359266    -0.01833774
H     -1.86426012    -0.21546373    -0.87194721
H     -1.36044488    -1.56371275    -0.05714867
H     -1.97123172    -0.26505718     0.79077463
C      0.76222652    -0.45010965    -1.20566985
C      2.30519850     0.03960206    -1.34960745
O      2.72088928     0.75916496    -0.41607521
O      2.82803810    -0.38506714    -2.37562336
H      0.91832206     1.95478165     0.07730025
H     -0.61961858     1.93133526    -0.81041539
H     -0.63241682     1.90263303     0.97687465
H      0.13983516    -0.16395458     2.22574905
H      0.70106711    -1.60246601     1.32513106
H      1.69866975    -0.13332806     1.33923050
H      0.77919934    -1.54721524    -1.23131535
H      0.23882485    -0.10141204    -2.10514019
      19
Molecule       5805 -1778.97051936   CC(C)(O)CC(N)=O
C      0.09039070     1.51727771     0.05762051
C      0.04450582    -0.01256534     0.06446258
C      0.93123736    -0.57002886     1.19286907
O     -1.31340008    -0.36450873     0.28204148
C      0.50222714    -0.54824014    -1.31751496
C      0.39051799    -2.06290713    -1.44324241
N      1.31262800    -2.65760243    -2.24450685
O     -0.47927668    -2.71560480    -0.87930842
H      1.10962909     1.88675319    -0.09322067
H     -0.55024865     1.91497246    -0.73484980
H     -0.27939401     1.89858716     1.01358507
H      0.58304855    -0.18161051     2.15376619
H      0.87411652    -1.66149469     1.22977827
H      1.98051445    -0.28089371     1.06359501
H     -1.37170048    -1.31632194     0.09587343
H     -0.15394890    -0.11473279    -2.08243912
H      1.52365084    -0.21974768    -1.54037418
H      2.02150781    -2.13553444    -2.72780144
H      1.24183557    -3.64968679    -2.40399414
      26
Molecule       5806 -2360.28085873   CC(C)CC(C)(C)C
C     -0.63832132     0.95074869    -1.75985357
C     -0.91732798     0.56155620    -0.29939934
C     -1.32827588     1.80580930     0.50307501
C     -1.99507897    -0.54730399    -0.18249541
C     -1.52072894    -2.02024676    -0.05621269
C     -0.78673868    -2.23379917     1.28175819
C     -2.77189741    -2.91946945    -0.07880153
C     -0.59581862    -2.43264339    -1.21539690
H      0.15480641     1.70386727    -1.82239284
H     -0.33273131     0.09384189    -2.36554552
H     -1.53700346     1.37830942    -2.22106952
H      0.02024844     0.19015212     0.13404822
H     -1.45615955     1.57143672     1.56508153
H     -0.57796524     2.59973559     0.42090585
H     -2.27953710     2.21007350     0.13588075
H     -2.61997117    -0.34102228     0.69616348
H     -2.66948889    -0.47222477    -1.04662603
H     -1.43108199    -1.97783706     2.13037419
H     -0.48584460    -3.28106064     1.39659974
H      0.11952863    -1.62430150     1.35464657
H     -3.31385986    -2.81897394    -1.02574231
H     -2.50105399    -3.97450159     0.04049190
H     -3.46250162    -2.65861187     0.73089473
H      0.33623456    -1.85932016    -1.21753400
H     -0.32716687    -3.49190487    -1.13338756
H     -1.08387158    -2.28948122    -2.18571544
      24
Molecule       5807 -2178.45810756   CC(C)CC(C)(C)O
C      0.35853144     0.00720335     1.53013860
C     -0.02480952     0.07783831     0.04339712
C      1.14454256    -0.39924398    -0.83028090
C     -1.32741133    -0.71537452    -0.18680697
C     -2.06386403    -0.57145419    -1.53486564
C     -3.40149500    -1.32621572    -1.45744889
C     -2.30864431     0.89473674    -1.92198098
O     -1.23453849    -1.20071144    -2.52373553
H      1.27204308     0.57755382     1.72856098
H     -0.43419987     0.40755970     2.17158275
H      0.54304091    -1.02933004     1.83780296
H     -0.21801135     1.13330669    -0.19081420
H      1.38062016    -1.44877595    -0.61649228
H      0.90952212    -0.32953683    -1.89258963
H      2.04410896     0.19169409    -0.62490514
H     -1.12144578    -1.78426154    -0.04216981
H     -2.04156559    -0.43139594     0.59654595
H     -4.07323506    -0.88132430    -0.71619803
H     -3.91368171    -1.30025531    -2.42689116
H     -3.23279188    -2.37345648    -1.19078886
H     -1.36585008     1.41838660    -2.09540676
H     -2.89899630     0.95057608    -2.84451945
H     -2.86440369     1.42792497    -1.14351528
H     -1.68412915    -1.12522818    -3.37226450
      24
Molecule       5808 -2176.61511225   CC(C)OC(C)(C)C
C      0.23555681     1.20719337    -0.51739756
C      0.12718648    -0.13036051     0.21712253
C      0.46049650     0.00336870     1.70419231
O     -1.21198008    -0.61041732     0.09239230
C     -1.45755212    -1.86374350    -0.56073842
C     -0.78148425    -3.02484241     0.18813915
C     -2.98086657    -2.01343659    -0.48739402
C     -1.00626380    -1.82423209    -2.03072009
H      1.23911452     1.63308789    -0.41363483
H      0.02065563     1.08486672    -1.58246374
H     -0.48631048     1.91978436    -0.10548403
H      0.83180440    -0.83837925    -0.23789098
H      0.40407372    -0.96717893     2.20455471
H      1.46802930     0.40808829     1.84690360
H     -0.25397273     0.67669100     2.18867066
H     -1.10841965    -3.04361540     1.23190862
H     -1.04572900    -3.98265305    -0.27152454
H      0.30975467    -2.94433381     0.17054499
H     -3.46671121    -1.17607063    -0.99570739
H     -3.30514492    -2.94572726    -0.95925449
H     -3.30958802    -2.01583681     0.55546105
H      0.07727873    -1.70244068    -2.12402542
H     -1.27518731    -2.75566105    -2.53927740
H     -1.49205218    -0.99530294    -2.55376593
      24
Molecule       5809 -2176.83474056   CC(O)CC(C)(C)C
C     -0.82219507     1.73908064     0.62173482
C     -0.39623814     0.29975619     0.31827814
O      0.53985006    -0.16031748     1.29468754
C     -1.61498629    -0.62302121     0.16110201
C     -1.38421855    -2.10195941    -0.25174700
C     -0.77526582    -2.92277918     0.90174232
C     -2.75935636    -2.70146935    -0.60667703
C     -0.46691182    -2.19382811    -1.48490725
H      0.05966644     2.37160136     0.75435201
H     -1.43156872     2.15519187    -0.18700302
H     -1.41688938     1.78357837     1.54303001
H      0.17659192     0.29961191    -0.61578479
H      0.08434039    -0.18977197     2.14370004
H     -2.18617885    -0.60568116     1.10243771
H     -2.26927872    -0.15829586    -0.58918009
H     -1.42280481    -2.89343867     1.78650350
H     -0.66888453    -3.97345753     0.60884738
H      0.20637270    -2.53996120     1.18494710
H     -3.21232001    -2.18587848    -1.46106270
H     -2.66790391    -3.76195252    -0.86605944
H     -3.45493987    -2.62449774     0.23685107
H      0.55129282    -1.86498750    -1.25727802
H     -0.40593188    -3.22859197    -1.83941098
H     -0.84552357    -1.58270677    -2.31261507
      22
Molecule       5810 -1991.41259507   CC(O)CC(C)(C)O
C      0.41026244     0.86643882    -0.60984018
C      0.13528977    -0.11767981     0.52976391
O      0.23493943     0.55923115     1.78731896
C     -1.27588446    -0.72601758     0.50487246
C     -1.43302660    -2.08237822    -0.20735597
C     -2.88305617    -2.56644922    -0.05104690
C     -1.04850014    -2.04647521    -1.69442145
O     -0.55444821    -2.97577962     0.49182373
H      1.42682362     1.27184206    -0.53601681
H      0.31685750     0.39671080    -1.59245271
H     -0.29318525     1.70412719    -0.55756956
H      0.86375325    -0.94006286     0.49509257
H      1.10345086     0.97218682     1.82869369
H     -1.56178676    -0.88024592     1.54947090
H     -1.98811128    -0.00996094     0.07840443
H     -3.58759115    -1.88774615    -0.54296562
H     -3.00827186    -3.55849282    -0.50107967
H     -3.14786804    -2.63590681     1.00752572
H      0.01353437    -1.82293328    -1.81962347
H     -1.24083333    -3.02159404    -2.15836680
H     -1.63170179    -1.30079053    -2.24441309
H     -0.61475349    -3.83865109     0.06849258
      26
Molecule       5811 -2357.32654415   CC(C)(C)C(C)(C)C
C      0.06848885     1.54248495     0.15157888
C     -0.01100775     0.00497668     0.02551962
C      0.61527214    -0.59956333     1.30162580
C     -1.50582221    -0.38427792     0.01137038
C      0.73134126    -0.50655750    -1.28044943
C      2.13784502     0.11903935    -1.40917739
C      0.90442398    -2.04143800    -1.26382670
C     -0.05930730    -0.14093112    -2.55608124
H      1.08864075     1.88672758     0.34226405
H     -0.29784850     2.05319164    -0.74413951
H     -0.54977511     1.87801381     0.99129374
H      0.16501333    -0.14073759     2.18858583
H      0.44459082    -1.67727675     1.37221249
H      1.69384429    -0.42446716     1.35918974
H     -2.06098980     0.14607333    -0.76714125
H     -1.65505462    -1.45767586    -0.13982137
H     -1.96533935    -0.12554888     0.97149323
H      2.74691097    -0.03849914    -0.51396227
H      2.67178048    -0.33902766    -2.24883689
H      2.09313139     1.19451744    -1.60135475
H     -0.04377972    -2.56552253    -1.11055111
H      1.30965564    -2.37920964    -2.22385143
H      1.59954242    -2.36793144    -0.48549994
H     -0.28345361     0.92844159    -2.61453586
H      0.52952339    -0.39744514    -3.44344492
H     -1.00384576    -0.68746218    -2.62450872
      24
Molecule       5812 -2176.48961035   CC(C)(C)C(C)(C)O
C     -0.04051545     1.53955607     0.01937119
C      0.00238618    -0.00416551     0.02333809
C      0.68964976    -0.47393904     1.32000904
C     -1.45362239    -0.51893464     0.02254478
C      0.75695551    -0.52418818    -1.25576881
C      2.19940063     0.00318822    -1.35875578
C      0.78132261    -2.05998477    -1.35646755
O     -0.00042465    -0.00487460    -2.36177862
H      0.95159094     1.97974539     0.15666986
H     -0.45619971     1.91654840    -0.91708087
H     -0.66772620     1.89546699     0.84341965
H      0.13747777    -0.09374745     2.18609239
H      0.71317862    -1.56448377     1.40512496
H      1.71579571    -0.10349853     1.40298850
H     -1.95603426    -0.26882023    -0.91387836
H     -1.50763289    -1.60261489     0.16260533
H     -2.01011337    -0.05950743     0.84617394
H      2.82667703    -0.34415099    -0.53321856
H      2.65662442    -0.36220039    -2.28615405
H      2.22494616     1.09388837    -1.38433854
H     -0.22786318    -2.47458464    -1.38066222
H      1.28555447    -2.35735659    -2.28380131
H      1.33094094    -2.51996020    -0.53064973
H      0.42736208    -0.29958515    -3.17205785
      22
Molecule       5813 -1994.92664810   CC(C)(O)C(C)(C)O
C     -0.02657137     1.55188529     0.04824977
C      0.01936560     0.01589280     0.02444213
C      0.73720296    -0.49334178     1.28433984
O     -1.31399912    -0.51072439    -0.02300835
C      0.70096677    -0.51746439    -1.27921397
C      0.74687500    -2.05345741    -1.30303842
C     -0.01685429    -0.00820331    -2.53911006
O      2.03434117     0.00912777    -1.23175036
H      0.97452077     1.97275049    -0.06721040
H     -0.66732481     1.93929496    -0.74641276
H     -0.43460574     1.89717823     1.00530007
H      0.28909521    -0.04071228     2.17652211
H      0.64588514    -1.57724925     1.37891688
H      1.79627156    -0.22773001     1.26269561
H     -1.77400839    -0.20584361     0.76544928
H     -0.25422528    -2.47430496    -1.18758262
H      1.15490203    -2.39874763    -2.26009284
H      1.38762151    -2.44088809    -0.50838073
H      0.07447921     1.07570431    -2.63367085
H      0.43125432    -0.46082648    -3.43129512
H     -1.07592671    -0.27380059    -2.51747750
H      2.49435284    -0.29576152    -2.02020332
      24
Molecule       5814 -2227.00726015   CC1(C)CC(C)(C)C1
C     -0.49837736     1.50425068    -0.41870360
C      0.00365725     0.07120799    -0.24364570
C     -1.14430552    -0.92390496    -0.41162073
C      1.26748368    -0.26744538    -1.10024495
C      2.11500690    -0.48880616     0.19528979
C      2.61747710    -1.92168510     0.37041735
C      3.26266983     0.50666597     0.36322285
C      0.85110932    -0.15042188     1.05188927
H      0.31265823     2.23086784    -0.30128799
H     -0.93405730     1.65075809    -1.41437317
H     -1.27007971     1.74519046     0.32228409
H     -1.59668984    -0.83995237    -1.40708054
H     -0.80130908    -1.95680906    -0.28913873
H     -1.93261601    -0.74556844     0.32959641
H      1.16194001    -1.15750932    -1.72814316
H      1.61696127     0.55382422    -1.73348389
H      3.38930741    -2.16240506    -0.37050887
H      3.05313427    -2.06803650     1.36612043
H      1.80667037    -2.64855222     0.25296153
H      2.91939878     1.53945574     0.24055254
H      3.71496973     0.42299032     1.35874447
H      4.05110843     0.32844115    -0.37788381
H      0.95653729     0.73944073     1.68009335
H      0.50163158    -0.97192631     1.68482284
      22
Molecule       5815 -2048.05097224   CC1(C)CC(C)(C)O1
C     -0.31069909     1.49383734     0.84646278
C      0.11941660     0.08725664     0.44468891
C     -0.81791477    -0.96956824     1.01864269
C      0.50593696    -0.09639258    -1.04454596
C      1.94037492    -0.35506476    -0.51878885
C      2.47329734    -1.76902408    -0.72276197
C      2.98060637     0.69435956    -0.89497782
O      1.49459522    -0.16713550     0.85648122
H      0.37357223     2.24399347     0.44096865
H     -1.31966555     1.71197872     0.47890600
H     -0.31488603     1.59212798     1.93701489
H     -1.84114159    -0.82016593     0.65617619
H     -0.49534417    -1.97517186     0.73562812
H     -0.83016043    -0.91194830     2.11203763
H      0.03480877    -0.94495975    -1.54540379
H      0.39295850     0.79403043    -1.66685695
H      2.74615869    -1.93446811    -1.77103267
H      3.36441559    -1.93082526    -0.10736709
H      1.72552046    -2.51462785    -0.43940302
H      2.59448044     1.70452168    -0.73414590
H      3.88021448     0.57312181    -0.28261439
H      3.26741559     0.59774026    -1.94811707
      22
Molecule       5816 -2043.45383787   CC1(C)CC(C)(O)C1
C     -0.23536041     1.53505442    -0.00296730
C     -0.04315666     0.01687743     0.00892425
C     -1.36278969    -0.70677718    -0.24187773
C      1.15581523    -0.43799804    -0.88677249
C      2.04565055    -0.58544988     0.37378628
C      2.88517501    -1.84702152     0.51224153
O      2.86726808     0.57796670     0.45766352
C      0.76490128    -0.47116857     1.25665494
H      0.71359862     2.04772472     0.17404130
H     -0.63000291     1.87126706    -0.96914370
H     -0.94448972     1.84537108     0.77390990
H     -1.78630196    -0.42953972    -1.21469264
H     -1.23137054    -1.79452912    -0.23381342
H     -2.10448110    -0.45467156     0.52551323
H      0.97370253    -1.39568550    -1.38258128
H      1.52573901     0.28186823    -1.62051779
H      3.67584969    -1.86277695    -0.24466870
H      3.35967799    -1.89260916     1.50110668
H      2.27344246    -2.74719435     0.39725719
H      3.27459290     0.58495943     1.33123886
H      0.83487016     0.22484111     2.09820164
H      0.42150684    -1.44176576     1.62794276
      20
Molecule       5817 -1859.62807647   CC1(O)CC(C)(O)C1
C     -0.23808980     1.55249297    -0.04006562
C     -0.04563001     0.04138649    -0.01536540
O     -1.27731512    -0.64059204    -0.18022573
C      1.13853297    -0.46127244    -0.90380972
C      2.01285794    -0.59468865     0.36985546
C      2.86908306    -1.84102804     0.52946691
O      2.81217219     0.58463348     0.45993380
C      0.71409602    -0.48911241     1.22737234
H      0.71274533     2.06195334     0.13278256
H     -0.62240649     1.87718131    -1.01607460
H     -0.95402167     1.85687909     0.73048531
H     -1.73172049    -0.25589376    -0.93775490
H      0.90151025    -1.43335403    -1.34203899
H      1.52914064     0.21320448    -1.66934474
H      3.67202886    -1.84883610    -0.21444490
H      3.32872276    -1.87301958     1.52579845
H      2.27226183    -2.75023894     0.41042865
H      3.20308665     0.60562057     1.34060436
H      0.75808822     0.16110574     2.10575013
H      0.32567943    -1.46897824     1.51563455
      22
Molecule       5818 -2079.42770070   CC(C#C)C(C)(C)C
C     -0.10435570     1.55600802    -0.08597838
C      0.05491585     0.02138685    -0.01090758
C      0.68758218    -0.46098941    -1.24020103
C      1.20780237    -0.82580259    -2.26178192
C      0.78868082    -0.50736921     1.27486756
C      0.04374852    -0.01999609     2.53136714
C      0.76066696    -2.04731320     1.25594287
C      2.24928484    -0.02603022     1.32130763
H      0.86655078     2.05752466    -0.10819257
H     -0.63792420     1.82890267    -1.00007054
H     -0.67437396     1.93669180     0.76452550
H     -0.95741903    -0.40733112     0.02304210
H      1.66003804    -1.15799472    -3.16321199
H     -1.01771952    -0.29136480     2.49737442
H      0.47417145    -0.48216624     3.42594176
H      0.11285784     1.06373468     2.65984514
H      1.27085707    -2.44329861     0.37399190
H      1.25463507    -2.45094827     2.14607472
H     -0.26883174    -2.42352901     1.24663430
H      2.31708759     1.06389736     1.39418841
H      2.75819309    -0.44409752     2.19626923
H      2.79708520    -0.34083922     0.42842460
      20
Molecule       5819 -1896.85131066   CC(C#C)C(C)(C)O
C      0.05189545     1.53519422    -0.07401252
C     -0.02093366    -0.00043421     0.05906580
C      0.74145134    -0.45582682     1.21966364
C      1.37771235    -0.79925965     2.18094354
C     -1.48195955    -0.55091372     0.06569182
C     -1.47279760    -2.08506412     0.06043171
C     -2.30230323    -0.01709504     1.24647215
O     -2.02657245    -0.07408340    -1.17092127
H      1.08822215     1.84700528    -0.22736611
H     -0.54853429     1.86018709    -0.92490749
H     -0.31255194     2.03132306     0.82921208
H      0.43939716    -0.42960335    -0.84102646
H      1.94329062    -1.11118420     3.02372099
H     -1.01012988    -2.48508755     0.96609516
H     -2.49815855    -2.46877426     0.00537446
H     -0.92252497    -2.45811902    -0.80836611
H     -2.40033794     1.06976372     1.19515404
H     -3.31010843    -0.44809386     1.23095178
H     -1.83810444    -0.28346290     2.20011881
H     -2.93793443    -0.37908244    -1.22572748
      21
Molecule       5820 -1998.38108773   CC(C#N)C(C)(C)C
C     -0.10520935     1.56835773    -0.09114688
C      0.04261173     0.03479182    -0.00097530
C      0.67785596    -0.45805311    -1.23009920
N      1.18386503    -0.83156359    -2.20042544
C      0.78796645    -0.50693647     1.27084400
C      0.04778479    -0.02707958     2.53263789
C      0.75950975    -2.04673031     1.23630595
C      2.24828676    -0.02353696     1.30730936
H      0.86799836     2.06398808    -0.11564192
H     -0.64149774     1.84148996    -1.00340395
H     -0.67101698     1.95042984     0.76072918
H     -0.96690448    -0.39801202     0.01779823
H     -1.01100963    -0.30885066     2.50799647
H      0.49110535    -0.48741496     3.42133311
H      0.10906537     1.05681801     2.66325140
H      1.27064841    -2.43857501     0.35232893
H      1.25664442    -2.45545480     2.12163551
H     -0.26916375    -2.42438866     1.22746824
H      2.31662631     1.06578129     1.38526529
H      2.76132252    -0.44587147     2.17723252
H      2.79489005    -0.33589654     0.41224508
      19
Molecule       5821 -1813.92216927   CC(C#N)C(C)(C)O
C     -0.00727142     1.58620558    -0.09538077
C      0.02766297     0.04724774    -0.00415207
C      0.63908787    -0.48947085    -1.22535737
N      1.10489461    -0.89499195    -2.20225467
C      0.75850225    -0.50316973     1.27308954
C      0.02123361    -0.05553725     2.54319825
C      0.84307911    -2.03055554     1.22180129
O      2.10721476    -0.04664401     1.29351741
H      1.00642723     1.99633850    -0.09849210
H     -0.49239322     1.90157783    -1.02184381
H     -0.56452544     2.01593312     0.73988167
H     -1.00431162    -0.32513310     0.02415950
H     -1.01768783    -0.40001380     2.54825234
H      0.52529068    -0.47352250     3.41848587
H      0.01314390     1.03411703     2.64988174
H      1.42680881    -2.35368073     0.35739630
H      1.33357638    -2.40047208     2.12559205
H     -0.15392754    -2.47676045     1.15798020
H      2.11546872     0.87824316     1.55998374
      20
Molecule       5822 -1876.22632943   CC(C)(C)C(N)C#N
C     -0.03864876     1.54179077    -0.00012332
C      0.00593823     0.00482505     0.04906886
C      0.72086261    -0.46054878     1.33012570
C     -1.42821812    -0.55228165     0.02385901
C      0.77171964    -0.50064754    -1.21607051
N      2.14931501    -0.00008725    -1.26766206
C      0.71849643    -1.97621209    -1.33077277
N      0.73706941    -3.12927050    -1.42273114
H      0.96695131     1.96418872    -0.04675063
H     -0.59459064     1.89249692    -0.87705686
H     -0.54248464     1.93186926     0.88992584
H      0.15366737    -0.14590474     2.21160147
H      0.81225517    -1.55127019     1.36529837
H      1.72096175    -0.02381276     1.41599763
H     -1.95325438    -0.25863551    -0.89215704
H     -1.44207960    -1.64426244     0.08612462
H     -1.99767477    -0.15989223     0.87211343
H      0.24883030    -0.09587542    -2.09094012
H      2.72259162    -0.49225068    -0.58929358
H      2.55371207    -0.19812342    -2.17760944
      20
Molecule       5823 -1893.53178557   CC(C)(C)C(O)C#C
C     -0.01652958     1.54527835     0.00175401
C     -0.00896548     0.00787295     0.05863732
C      0.70547772    -0.46349204     1.33612067
C     -1.45310572    -0.51949437     0.03520163
C      0.74773643    -0.51152502    -1.20592928
O      2.07435494     0.00798476    -1.29586935
C      0.75965747    -1.97427239    -1.30890298
C      0.81893066    -3.17384101    -1.37501430
H      1.00101462     1.93872054    -0.05323858
H     -0.56567667     1.90538115    -0.87571077
H     -0.50250420     1.95841425     0.89154017
H      0.17697672    -0.10258934     2.22414026
H      0.74752831    -1.55592760     1.38959667
H      1.72828059    -0.07511602     1.38474107
H     -1.96998756    -0.21893296    -0.88341729
H     -1.48405934    -1.61075354     0.09789044
H     -2.01875969    -0.11433860     0.88067670
H      0.22838153    -0.10578248    -2.08396347
H      2.64268157    -0.55145964    -0.75648480
H      0.86132523    -4.23265341    -1.44942736
      19
Molecule       5824 -1810.82478253   CC(C)(C)C(O)C#N
C     -0.01721235     1.54344345     0.00921470
C     -0.00185455     0.00562617     0.05109768
C      0.71664728    -0.48018876     1.32206426
C     -1.44193463    -0.53388685     0.02081899
C      0.75451035    -0.49152465    -1.21928302
O      2.07956193    -0.00256505    -1.32747438
C      0.74637495    -1.96704293    -1.32286225
N      0.77195433    -3.12128059    -1.37994922
H      0.99695394     1.94604180    -0.04486987
H     -0.57288110     1.90994157    -0.86101296
H     -0.50142917     1.94160682     0.90619868
H      0.17735162    -0.14236526     2.21208447
H      0.77314187    -1.57292169     1.36088637
H      1.73292343    -0.07672076     1.39186328
H     -1.96333885    -0.22472358    -0.89200282
H     -1.46786892    -1.62625718     0.07273747
H     -2.00691490    -0.14343230     0.87291100
H      0.23270266    -0.09875515    -2.09973737
H      2.61862779    -0.43454322    -0.65569001
      18
Molecule       5825 -1690.72198020   CC(C)(O)C(N)C#N
C     -0.09446061     1.54010631    -0.01810682
C     -0.01607451     0.01043911     0.03671221
C      0.76531610    -0.44900692     1.27560957
O     -1.32295490    -0.56511767     0.03796825
C      0.64441635    -0.57335586    -1.25576785
N      0.64156875    -2.03006595    -1.36503735
C     -0.00881498    -0.01995147    -2.45804784
N     -0.50926789     0.42842694    -3.39750775
H      0.90149918     1.98706400    -0.10471272
H     -0.69830954     1.86767565    -0.86675682
H     -0.54780088     1.92700336     0.90169713
H      0.28108067    -0.07154056     2.18235252
H      0.79034895    -1.53935274     1.34147859
H      1.79280570    -0.07028208     1.26759571
H     -1.82702954    -0.17773879     0.76049035
H      1.68672078    -0.23354332    -1.27847543
H      1.27613504    -2.42948182    -0.68240268
H     -0.29177615    -2.36894040    -1.14887151
      18
Molecule       5826 -1708.53885656   CC(C)(O)C(O)C#C
C     -0.02185593     1.55510693     0.02425745
C      0.00601633     0.02356610     0.07511106
C      0.68970526    -0.47860432     1.35110480
O     -1.31631391    -0.50333885    -0.03276675
C      0.71945162    -0.51251066    -1.20164931
O      2.03786538     0.01898197    -1.31828684
C      0.72887043    -1.97368721    -1.27400949
C      0.81498172    -3.17146573    -1.33094616
H      0.98992312     1.96288996    -0.02711884
H     -0.58146270     1.89328505    -0.85298515
H     -0.51212675     1.95632493     0.91863359
H      0.16911043    -0.09669540     2.23628877
H      0.67849500    -1.57059611     1.38666680
H      1.72545150    -0.12910388     1.40416977
H     -1.82529334    -0.17945036     0.71748083
H      0.15618566    -0.12088744    -2.05729057
H      2.64031836    -0.60435757    -0.89989479
H      0.86613899    -4.23071081    -1.39026781
      17
Molecule       5827 -1625.72015684   CC(C)(O)C(O)C#N
C     -0.04683492     1.55338308     0.00827764
C      0.00986067     0.02436010     0.05113307
C      0.68017048    -0.47946512     1.32897869
O     -1.29626435    -0.54122671     0.04557467
C      0.76021839    -0.48906561    -1.22035207
O      2.08680085    -0.00734721    -1.33240287
C      0.72117119    -1.96231170    -1.30399624
N      0.75653575    -3.11586595    -1.36063591
H      0.95681993     1.98139473    -0.04243975
H     -0.59907918     1.89658184    -0.87552202
H     -0.55507164     1.93352602     0.89814942
H      0.11893403    -0.12857672     2.19816956
H      0.69622563    -1.57234551     1.35162886
H      1.70371365    -0.10213356     1.41076407
H     -1.81850926    -0.10484432    -0.63668341
H      0.23244146    -0.09333969    -2.09696959
H      2.64120992    -0.49666791    -0.71446647
      18
Molecule       5828 -1777.11497386   CC(C)(C)C(=O)C#C
C     -0.02454066     1.55069531     0.02747657
C      0.00250095     0.01715783     0.00375439
C      0.76193849    -0.52827198     1.23293039
C     -1.43497729    -0.54764862    -0.01061750
C      0.72508368    -0.45266060    -1.26694676
O      1.18427319     0.30505662    -2.09374946
C      0.84497376    -1.89561716    -1.45303192
C      0.95610666    -3.08172250    -1.62843689
H      0.98712573     1.96419348     0.02297572
H     -0.54553779     1.95056977    -0.84605595
H     -0.53846766     1.89996503     0.92855261
H      0.24747112    -0.22133281     2.14923870
H      0.81317113    -1.62039720     1.22170453
H      1.78390739    -0.13794004     1.27291729
H     -2.00053456    -0.17057120    -0.86870180
H     -1.43705320    -1.64022353    -0.05295415
H     -1.95961742    -0.24158974     0.90020202
H      1.06053802    -4.12651745    -1.79451605
      17
Molecule       5829 -1690.86191481   CC(C)(C)C(=O)C#N
C     -0.02734775     1.55599724     0.03209595
C      0.00194135     0.02273482     0.00294516
C      0.76794983    -0.53465802     1.22451258
C     -1.43268336    -0.55292246    -0.01968832
C      0.72068980    -0.43502264    -1.26258750
O      1.18969726     0.28600406    -2.10566512
C      0.83297565    -1.90782453    -1.43683192
N      0.92597592    -3.05135905    -1.58246684
H      0.98341455     1.97172931     0.03094199
H     -0.55147117     1.95890462    -0.83818439
H     -0.54148522     1.89787432     0.93513175
H      0.24867466    -0.24010337     2.14144367
H      0.82381797    -1.62688201     1.20573172
H      1.78690912    -0.13810564     1.26982289
H     -2.00186149    -0.16896440    -0.87184799
H     -1.43160809    -1.64557529    -0.07017475
H     -1.95411196    -0.25900239     0.89622442
      16
Molecule       5830 -1590.76725190   CC(C)(O)C(=O)C#C
C      0.19654863     1.58339431     0.25654997
C     -0.02668104     0.08383180     0.00477366
C      0.54533537    -0.77191102     1.14603259
O     -1.40460284    -0.19873328    -0.20302960
C      0.71022208    -0.29752492    -1.29369883
O      1.91090913    -0.15464507    -1.38838581
C     -0.07377169    -0.82901685    -2.39022531
C     -0.66560089    -1.27584632    -3.33843189
H      1.26429978     1.81015697     0.29387267
H     -0.26495621     2.17436428    -0.53936249
H     -0.25637005     1.87423182     1.21112525
H      0.09146421    -0.47684273     2.09885222
H      0.32825126    -1.82949425     0.97253097
H      1.62691131    -0.63856365     1.21899331
H     -1.87795477     0.03528662     0.60203106
H     -1.19732371    -1.66972229    -4.17027225
      15
Molecule       5831 -1505.36823325   CC(C)(O)C(=O)C#N
C      0.04986504     1.48059860     0.14144940
C      0.03307976    -0.05635142     0.13316505
C      0.74630850    -0.64928476     1.34459085
O     -1.29565719    -0.56197181     0.14180896
C      0.72126480    -0.53564859    -1.15917668
O      1.86266856    -0.89650044    -1.26253360
C     -0.16730543    -0.50519207    -2.35117154
N     -0.85181712    -0.43063466    -3.28052058
H      1.07322188     1.86419715     0.17876200
H     -0.43407585     1.88875151    -0.75342102
H     -0.49417759     1.83623517     1.02093327
H      0.30815906    -0.24406695     2.25953793
H      0.62901190    -1.73545655     1.35334722
H      1.81150929    -0.41471159     1.31550212
H     -1.83980513    -0.04254355    -0.46153383
      18
Molecule       5832 -1744.69532465   CC(C)(C)C(=O)C=O
C     -0.03321588     1.55111401     0.03497422
C      0.00027077     0.01725760     0.00506764
C      0.76509327    -0.51700181     1.23875805
C     -1.44213438    -0.54094108    -0.00832822
C      0.72146154    -0.44982208    -1.26240425
O      1.18106643     0.29718145    -2.08849682
C      0.86965058    -1.98270192    -1.49738877
O      1.42209635    -2.41497271    -2.47061073
H      0.97724481     1.96725375     0.02935010
H     -0.55645708     1.95065784    -0.83727783
H     -0.54689094     1.89724140     0.93740407
H      0.26537965    -0.17844365     2.15233285
H      0.80241136    -1.60993507     1.27369823
H      1.79268140    -0.14080326     1.26014203
H     -1.99693741    -0.18151346    -0.88063770
H     -1.47331215    -1.63462572    -0.01263692
H     -1.97221499    -0.20317099     0.88826457
H      0.44234221    -2.65689615    -0.72596253
      16
Molecule       5833 -1566.25233948   CC(C)(O)C(=O)C=O
C      0.10115100     1.48273487    -0.16964127
C      0.01910721    -0.03067284     0.10289017
C      0.66150019    -0.39587932     1.43770211
O     -1.33351721    -0.47447951     0.16109563
C      0.71913411    -0.77849877    -1.04349212
O      1.82295795    -1.26573786    -0.98949167
C     -0.02006706    -0.90627059    -2.39149633
O     -1.07788796    -0.39067860    -2.65419269
H      1.13949744     1.82839109    -0.18036980
H     -0.35946561     1.73852748    -1.12820419
H     -0.43618063     2.01124613     0.62304515
H      0.16991304     0.16052741     2.23949038
H      0.54414458    -1.46436793     1.63334971
H      1.72707599    -0.16009940     1.43280232
H     -1.76347852    -0.20459068    -0.66101333
H      0.55748470    -1.50581844    -3.12549424
      20
Molecule       5834 -1871.99942565   CC(C)(C)C(O)C=O
C     -0.02867115     1.53234992     0.05204902
C     -0.01246845    -0.00698342     0.05757756
C      0.69569712    -0.51275422     1.32592289
C     -1.45985780    -0.52754083     0.00295387
C      0.78148824    -0.46957480    -1.20726544
O      2.07108730     0.08232938    -1.22993060
C      0.87991314    -1.97725632    -1.33695223
O      1.94937593    -2.53666217    -1.41138100
H      0.98750831     1.93176114     0.04084866
H     -0.55567727     1.91874096    -0.82765531
H     -0.54221389     1.90927127     0.94297224
H      0.20332638    -0.12233522     2.22222694
H      0.68200623    -1.60676255     1.39077847
H      1.73828643    -0.18520365     1.33734448
H     -1.94971018    -0.25581900    -0.93919687
H     -1.52270554    -1.61424926     0.11788818
H     -2.04467303    -0.08417803     0.81535937
H      0.20695101    -0.12892033    -2.09011499
H      2.67524402    -0.67239657    -1.31797915
H     -0.06867681    -2.54492139    -1.38293329
      18
Molecule       5835 -1689.50021927   CC(C)(O)C(O)C=O
C     -0.08065348     1.56106352    -0.02156106
C     -0.00119051     0.03209850    -0.00141388
C      0.61754962    -0.47289342     1.30692553
O     -1.29597122    -0.54257564    -0.21204761
C      0.81618998    -0.45823342    -1.22836736
O      2.11987449     0.05225435    -1.20779837
C      0.85093497    -1.97308964    -1.31361888
O      1.90249771    -2.56800233    -1.37451694
H      0.91924569     2.00010080     0.01128362
H     -0.58500649     1.90251397    -0.93012862
H     -0.64524361     1.92523465     0.84485777
H      0.07483753    -0.06956903     2.16883640
H      0.57884445    -1.56486466     1.36282869
H      1.66057221    -0.15559784     1.38138762
H     -1.87402995    -0.24026737     0.49582440
H      0.26938312    -0.11232254    -2.12389813
H      2.69887448    -0.72497795    -1.27697719
H     -0.12302691    -2.49123680    -1.32686265
      22
Molecule       5836 -2052.88969775   CC(C=O)C(C)(C)C
C     -0.12652554     1.57105082     0.07892263
C     -0.01375366     0.03776018    -0.02318585
C     -1.41268372    -0.53708289     0.10788216
O     -1.76655118    -1.30770881     0.96376620
C      0.71977437    -0.48972084    -1.30668540
C      2.18722969    -0.02158354    -1.27847796
C      0.70282073    -2.03133146    -1.28720961
C      0.05857142     0.00857038    -2.60656139
H      0.85165696     2.05079600    -0.00034780
H     -0.76942084     1.98597550    -0.70400702
H     -0.55648563     1.85681736     1.04402573
H      0.54262874    -0.33734801     0.84360060
H     -2.13963929    -0.16796709    -0.65401689
H      2.68665913    -0.33716398    -0.35606426
H      2.73728566    -0.45606362    -2.12021875
H      2.27796830     1.06559282    -1.35804492
H     -0.31406493    -2.43113213    -1.35084571
H      1.27054119    -2.43123145    -2.13381792
H      1.15125378    -2.42086170    -0.36713191
H      0.06613619     1.10028438    -2.67667499
H      0.60454672    -0.37797454    -3.47380029
H     -0.97825283    -0.32938502    -2.69981607
      20
Molecule       5837 -1870.37292110   CC(C=O)C(C)(C)O
C      0.09161402     1.56116964    -0.19876242
C      0.03412083     0.03980580     0.02530635
C      0.56874472    -0.66942911    -1.20902094
O     -0.10449154    -1.33574450    -1.95251682
C      0.77722577    -0.47020195     1.29761949
C      2.19954255     0.08069418     1.43505416
C     -0.03979835    -0.16129449     2.55907005
O      0.94826030    -1.88987091     1.17296267
H      1.10511851     1.89381240    -0.44416582
H     -0.56418153     1.85015443    -1.02520089
H     -0.23410437     2.10633742     0.69163002
H     -1.01624977    -0.26684023     0.10865960
H      1.65041534    -0.50356038    -1.41423037
H      2.19370097     1.15985276     1.60522675
H      2.68738075    -0.39999835     2.28726043
H      2.79979145    -0.13048942     0.54653683
H     -1.03691155    -0.61165981     2.49515741
H      0.46521319    -0.57431998     3.43687026
H     -0.16818302     0.91471093     2.71160826
H      0.07926489    -2.28962133     1.05148788
      21
Molecule       5838 -1944.78048390   CN(C=O)C(C)(C)C
C      0.26040743     1.42623628     0.02397513
N      0.09922337    -0.02432285     0.03183079
C     -0.06040096    -0.61801585     1.25224934
O     -0.04489514    -0.03711732     2.32181718
C      0.01668830    -0.74404543    -1.26563921
C      1.16272002    -0.26410660    -2.17890754
C      0.16136437    -2.26622958    -1.08767419
C     -1.34385842    -0.45264243    -1.93396429
H      1.27826861     1.72041161    -0.25285554
H     -0.43909660     1.89963681    -0.67133225
H      0.05854302     1.77892881     1.03475232
H     -0.20641390    -1.70544594     1.19067218
H      2.13470727    -0.43758693    -1.70695675
H      1.13747786    -0.81522736    -3.12332266
H      1.08095869     0.79906946    -2.41665028
H     -0.68637577    -2.71365486    -0.56271218
H      0.20494190    -2.72544490    -2.07926925
H      1.08061051    -2.52714869    -0.55537914
H     -1.48284560     0.61480150    -2.12516928
H     -1.41564008    -0.97126247    -2.89530736
H     -2.16487063    -0.79498718    -1.29709173
      20
Molecule       5839 -1868.83364038   CC(C)(C)C(=O)CO
C      0.07866794     1.51174088     0.07433046
C     -0.03272122    -0.01870238    -0.01445115
C      0.66580090    -0.66756970     1.19566255
C     -1.52649046    -0.42530424    -0.03261069
C      0.56576073    -0.48434757    -1.36021194
O      0.61063831     0.24293013    -2.32103671
C      1.06909611    -1.92678115    -1.44998305
O      1.35276187    -2.23633160    -2.78978323
H      1.12529365     1.82892974     0.12013733
H     -0.37088065     1.98406185    -0.80055266
H     -0.42728824     1.87524927     0.97462267
H      0.21914960    -0.29266173     2.12253700
H      0.56252658    -1.75677936     1.20582657
H      1.73323746    -0.42439862     1.22374424
H     -2.04369994     0.03171714    -0.88116500
H     -1.65609897    -1.51056071    -0.09815519
H     -2.01462971    -0.08707331     0.88755801
H      1.95925853    -2.00617561    -0.80293283
H      0.30951829    -2.59668368    -1.01337115
H      1.72075537    -3.12432354    -2.81548679
      18
Molecule       5840 -1692.67667220   CC(C)(O)C(=O)CO
C      0.20482630     1.56608076     0.17483485
C     -0.01379035     0.05828008    -0.02675882
C      0.58705833    -0.75602618     1.12978486
O     -1.39941507    -0.23731261    -0.19107834
C      0.67174424    -0.36455087    -1.33028843
O      1.86924395    -0.23029288    -1.47733663
C     -0.15842231    -0.95995647    -2.45282409
O      0.64072387    -1.27786825    -3.55368199
H      1.27185774     1.79967438     0.18335915
H     -0.27469162     2.13289723    -0.62809530
H     -0.23036340     1.88336721     1.12905418
H      0.15164343    -0.43233657     2.08174526
H      0.37537128    -1.82082835     0.99828275
H      1.66918678    -0.61416887     1.17504918
H     -1.85690647     0.01930365     0.61569240
H     -0.68444517    -1.84290631    -2.05768167
H     -0.94943426    -0.24017072    -2.71391121
H      1.54225676    -1.02880850    -3.29455275
      22
Molecule       5841 -2062.32116507   CCC(=O)C(C)(C)C
C      0.08005553     1.53679086     0.08647223
C     -0.07676887     0.05869484    -0.26539234
C     -1.46535086    -0.49059913     0.05563634
O     -2.36903277     0.25830255     0.35396216
C     -1.68015497    -2.02075729     0.01921418
C     -3.18410680    -2.31750346    -0.08660294
C     -0.93166032    -2.67505124    -1.15805909
C     -1.13856817    -2.58413980     1.35536760
H      1.07153336     1.89877106    -0.20013877
H     -0.67435285     2.13856526    -0.42494682
H     -0.04939046     1.70034436     1.15995670
H      0.09684868    -0.10101242    -1.33850116
H      0.68193971    -0.55302202     0.23768304
H     -3.59380214    -1.94543029    -1.03069551
H     -3.35941347    -3.39729610    -0.04032629
H     -3.73565388    -1.83501763     0.72210767
H      0.15155102    -2.54210727    -1.08878993
H     -1.12953124    -3.75207811    -1.16876260
H     -1.26410717    -2.26948752    -2.11965866
H     -1.65967091    -2.13916795     2.20850887
H     -1.29418761    -3.66763566     1.39102193
H     -0.06632240    -2.39975826     1.47563811
      20
Molecule       5842 -1879.57723000   CCC(=O)C(C)(C)O
C      0.00855344     1.58933495     0.13832990
C     -0.09434173     0.07901506     0.32845314
C     -1.41335473    -0.49485950    -0.14961558
O     -2.28692782     0.19144913    -0.63187199
C     -1.64178922    -2.01626098    -0.01173346
C     -2.86276025    -2.24349290     0.89261677
C     -1.86868944    -2.60152159    -1.41400011
O     -0.46705855    -2.57063214     0.58052671
H      0.97432791     1.95710125     0.49614915
H     -0.09619594     1.86040881    -0.91554642
H     -0.78344961     2.10864263     0.68437912
H      0.70875252    -0.45777524    -0.19230543
H      0.03356867    -0.21412915     1.37819816
H     -3.73442640    -1.72091368     0.49268785
H     -3.09342398    -3.31324859     0.95555992
H     -2.66381636    -1.87542544     1.90337678
H     -0.97026790    -2.48488541    -2.02712954
H     -2.10128400    -3.67048575    -1.34494395
H     -2.70032787    -2.09406278    -1.90766754
H     -0.60306863    -3.51937306     0.66890113
      21
Molecule       5843 -1954.66187551   CNC(=O)C(C)(C)C
C     -0.09694102     1.50516135     0.23071760
N     -0.18649753     0.06510778     0.37638972
C     -1.05925417    -0.68882060    -0.35105295
O     -1.81939423    -0.19688637    -1.17056434
C     -1.05844012    -2.21634719    -0.10311747
C     -2.48803983    -2.59489314     0.33653486
C     -0.74263552    -2.88526550    -1.45703709
C     -0.04964488    -2.69111611     0.95553686
H     -0.33034010     2.01657254     1.17149544
H      0.90390342     1.81172720    -0.09392555
H     -0.82419297     1.79994820    -0.52624113
H      0.41816776    -0.38766455     1.03821519
H     -3.21466169    -2.22548283    -0.38965016
H     -2.58612543    -3.68269021     0.41622628
H     -2.73120359    -2.16153875     1.31294266
H      0.28000044    -2.66279241    -1.78109369
H     -0.84203303    -3.97287556    -1.37642586
H     -1.42886025    -2.52228425    -2.22458073
H     -0.25098297    -2.25614079     1.94129887
H     -0.11491991    -3.77812330     1.06782459
H      0.98406198    -2.46140280     0.67241961
      19
Molecule       5844 -1773.94354100   CNC(=O)C(C)(C)O
C      0.02932704     1.45287740     0.13238765
N     -0.10009627     0.01445472     0.22719758
C     -1.23232807    -0.64490307    -0.12148460
O     -2.25647243    -0.10479477    -0.50969351
C     -1.13012032    -2.18862657    -0.01952307
C     -2.35859453    -2.72227433     0.72021444
C     -1.04195087    -2.74701685    -1.44336290
O      0.08013983    -2.58788064     0.64332039
H      0.79255748     1.74024058    -0.60003159
H     -0.93638791     1.84640886    -0.18861807
H      0.29333263     1.89398263     1.10003431
H      0.68443261    -0.56279846     0.48748156
H     -3.26871263    -2.36200473     0.23844101
H     -2.35267341    -3.81601278     0.72526084
H     -2.37392037    -2.36642184     1.75802423
H     -0.11420577    -2.41907666    -1.92110853
H     -1.04937352    -3.84022416    -1.41889518
H     -1.88640932    -2.38942923    -2.03593794
H     -0.09133778    -2.58949520     1.59109390
      20
Molecule       5845 -1889.68891758   COC(=O)C(C)(C)C
C      0.04667380     1.35412326     0.00886520
O     -0.03036007    -0.07540943     0.00168171
C     -1.28086320    -0.58931114     0.01093880
O     -2.26969219     0.10058529     0.02443550
C     -1.25690070    -2.12036782     0.00254862
C     -2.70256471    -2.63617516     0.01355148
C     -0.52704470    -2.60235312    -1.26983334
C     -0.50308902    -2.61568305     1.25571622
H      1.10999181     1.59503814     0.00044814
H     -0.44750093     1.77235452    -0.87187564
H     -0.43127331     1.76256855     0.90304417
H     -3.25436576    -2.28242138    -0.86087022
H     -2.70633342    -3.73078062     0.00785454
H     -3.23765255    -2.29163586     0.90192381
H      0.50096500    -2.23460063    -1.30182070
H     -0.50382955    -3.69688188    -1.29072066
H     -1.04181704    -2.26136581    -2.17414971
H     -1.00064560    -2.28438467     2.17317399
H     -0.47949862    -3.71036712     1.26456178
H      0.52535028    -2.24809956     1.27211654
      18
Molecule       5846 -1701.61742711   COC(=O)C(C)(C)O
C     -0.03746778     1.34171018     0.04989827
O      0.02706712    -0.08664484    -0.03758177
C      0.65336483    -0.56731959    -1.13646796
O      1.12878802     0.12928536    -1.98981976
C      0.65520302    -2.10363190    -1.11249804
C      1.41693492    -2.59630393     0.13085256
C     -0.79548317    -2.61788784    -1.12318402
O      1.33074254    -2.49044239    -2.29753924
H      0.96677615     1.77241307     0.07406230
H     -0.57481958     1.75673408    -0.80654744
H     -0.56879685     1.55939869     0.97654910
H      0.95196970    -2.23923639     1.05207703
H      1.42083422    -3.69229443     0.14919165
H      2.45382487    -2.25084704     0.09793660
H     -1.30477700    -2.28759660    -2.03262760
H     -0.79710651    -3.71393123    -1.10771873
H     -1.35224375    -2.26152108    -0.25406430
H      1.34767340    -3.45301085    -2.31269059
      22
Molecule       5847 -1989.54951946   CC(C)(C)C(O)CO
C      0.01655203     1.51091246    -0.08287456
C      0.00785905    -0.02494185     0.04374250
C      0.74180416    -0.42692219     1.33879969
C     -1.45107569    -0.51506831     0.10985514
C      0.69859522    -0.61457820    -1.21500540
O      2.05896737    -0.17430406    -1.35150450
C      0.67869259    -2.14179774    -1.36416318
O      1.35842148    -2.52602154    -2.54166174
H      1.03485838     1.88762403    -0.20663572
H     -0.56727581     1.83524597    -0.95134210
H     -0.42085494     1.97575389     0.80703366
H      0.24009069     0.01283092     2.20672966
H      0.76219939    -1.51095764     1.48724105
H      1.77460568    -0.05895697     1.35595344
H     -1.97957742    -0.31477810    -0.82878669
H     -1.51951425    -1.58783868     0.31425271
H     -1.98868257     0.00588924     0.90911954
H      0.20113295    -0.19775832    -2.09937527
H      2.54288761    -0.47058779    -0.57175745
H      1.13115443    -2.61339794    -0.47373037
H     -0.34674019    -2.51351873    -1.44573210
H      2.11611838    -1.92896600    -2.60057548
      20
Molecule       5848 -1809.48002974   CC(C)(O)C(O)CO
C     -0.11454920     1.52750986     0.10500177
C     -0.00217132     0.00434151     0.03977246
C      0.76767860    -0.53111249     1.25809831
O     -1.33527043    -0.50539755     0.04475339
C      0.69130856    -0.47749793    -1.25750339
O      0.56693710    -1.89645308    -1.26957466
C      0.05916232     0.08283724    -2.53274288
O      0.59651083    -0.68124880    -3.61564006
H      0.86836285     1.99939723     0.00907089
H     -0.76958913     1.91103551    -0.68108599
H     -0.54280232     1.82269377     1.06700555
H      0.21807114    -0.28888534     2.17178241
H      0.88110419    -1.61599287     1.19296732
H      1.76711491    -0.08752284     1.32388511
H     -1.24674839    -1.43638927    -0.20147885
H      1.75558185    -0.19379805    -1.23189121
H      0.66415270    -2.15168110    -2.19724370
H     -1.03007820    -0.03017027    -2.46702638
H      0.30118074     1.14657144    -2.65179745
H      0.02392000    -0.57448139    -4.37973691
      24
Molecule       5849 -2170.87967570   CC(CO)C(C)(C)C
C     -0.18268787     1.53337873    -0.04692455
C      0.07243506     0.01612674    -0.03962370
C      0.78054608    -0.37567039    -1.34403691
O     -0.12941504    -0.14130812    -2.41458753
C      0.79106429    -0.51824771     1.24252831
C      0.08711670     0.02834440     2.50102924
C      0.69813642    -2.05814643     1.29370548
C      2.27596335    -0.10585883     1.28642121
H      0.74344888     2.10193672     0.09736187
H     -0.60304775     1.82121774    -1.01317447
H     -0.88730781     1.83709985     0.73059446
H     -0.90778611    -0.47962124    -0.07770552
H      1.69272208     0.22823466    -1.47067228
H      1.08396540    -1.43165516    -1.32692531
H      0.33974770    -0.28203934    -3.24168448
H     -0.98649929    -0.19101389     2.48301749
H      0.50563987    -0.43594909     3.40062266
H      0.20784452     1.11005958     2.60354185
H      1.21745525    -2.53830550     0.45958734
H      1.14987404    -2.43723028     2.21692280
H     -0.34561309    -2.39064920     1.27391879
H      2.39952213     0.98025809     1.23103671
H      2.73518058    -0.43992844     2.22331914
H      2.84828041    -0.55209709     0.46678360
      22
Molecule       5850 -1988.16774361   CC(CO)C(C)(C)O
C      0.04592280     1.53891482    -0.10157409
C     -0.00720951     0.01545788     0.08610759
C      0.80698448    -0.39797304     1.31634226
O      2.15889887    -0.02184239     1.08072991
C     -1.45386074    -0.55060286     0.08290404
C     -1.45720795    -2.08848749     0.05346996
C     -2.31012536    -0.04037299     1.25298224
O     -2.00826882    -0.07564970    -1.15307150
H      1.08532946     1.85742999    -0.20159358
H     -0.50921346     1.83846993    -0.99115391
H     -0.37678482     2.06625983     0.76127706
H      0.48792722    -0.44214232    -0.78012148
H      0.41357491     0.10561520     2.21403358
H      0.73685832    -1.48184546     1.48693017
H      2.66512372    -0.21444205     1.87484359
H     -1.09646402    -2.52842620     0.98754971
H     -2.47898375    -2.45555441    -0.10175718
H     -0.83744687    -2.45687701    -0.76914056
H     -2.37679730     1.04972978     1.24372382
H     -3.32783043    -0.44114143     1.17383513
H     -1.91173663    -0.35801147     2.22168497
H     -2.91206029    -0.40282278    -1.21136779
      26
Molecule       5851 -2358.74346053   CCC(C)C(C)(C)C
C      0.06574411     1.57605754     0.15026095
C      0.00789205     0.08514301    -0.20436468
C     -1.40561103    -0.53252484    -0.09025286
C     -2.27330306    -0.07237724    -1.27553035
C     -1.39214919    -2.08838905     0.10720960
C     -0.79355270    -2.42997908     1.48759151
C     -2.83235098    -2.64023799     0.08261750
C     -0.57017676    -2.79925980    -0.98555791
H      1.08576354     1.96185175     0.05405792
H     -0.57392952     2.18208110    -0.49903670
H     -0.25726194     1.74643287     1.18347125
H      0.38368445    -0.05879506    -1.22555655
H      0.70642663    -0.44562220     0.45027329
H     -1.86398436    -0.12301912     0.82295365
H     -1.94249260    -0.52706196    -2.21608664
H     -3.32864981    -0.31842393    -1.13721561
H     -2.21160009     1.01240963    -1.40245493
H     -1.37380148    -1.96584707     2.29301486
H     -0.80554929    -3.51291256     1.65228200
H      0.24381772    -2.09921092     1.58965196
H     -3.28934374    -2.55729075    -0.90724235
H     -2.83761894    -3.70071315     0.35720368
H     -3.47433908    -2.11063967     0.79612746
H      0.48386349    -2.50735092    -0.95741559
H     -0.61355362    -3.88532315    -0.84767180
H     -0.95169025    -2.58362427    -1.98880254
      24
Molecule       5852 -2177.28968493   CCC(C)C(C)(C)O
C      0.01627450     1.57287661     0.24435679
C     -0.01067536     0.07572007    -0.08278524
C     -1.42996223    -0.52681489    -0.14414779
C     -2.16971400    -0.09562624    -1.42016294
C     -1.42064061    -2.07040893     0.08351257
C     -2.84702159    -2.64171787     0.11806482
C     -0.57397035    -2.82704588    -0.94448168
O     -0.78973807    -2.34875436     1.34454779
H      1.04517583     1.94345036     0.29296498
H     -0.51035530     2.17202384    -0.50573143
H     -0.45267610     1.77272411     1.21479822
H      0.49877252    -0.09323513    -1.04027729
H      0.55953012    -0.46720561     0.67670749
H     -1.99198692    -0.11869524     0.71276420
H     -1.69333393    -0.51084693    -2.31496228
H     -3.21670189    -0.40970957    -1.41944688
H     -2.16002895     0.99341249    -1.52278677
H     -3.32999377    -2.61487076    -0.86234160
H     -2.81081877    -3.68221095     0.45282491
H     -3.47873176    -2.07981839     0.81737099
H      0.46464723    -2.48993451    -0.92060622
H     -0.58510018    -3.89584303    -0.71328168
H     -0.96239304    -2.69209097    -1.95726910
H     -1.31982693    -1.93165334     2.03280147
      24
Molecule       5853 -2176.57055907   CCC(O)C(C)(C)C
C     -0.00369078     1.63622787     0.05594279
C     -0.00304835     0.10532501    -0.01031519
C      0.67358334    -0.53717301     1.20962015
O      0.02086899    -0.12340270     2.41288775
C      0.84133163    -2.08700486     1.15878451
C      1.65577096    -2.49418833    -0.08347720
C      1.61522746    -2.51939718     2.41956949
C     -0.52423225    -2.79879326     1.13676714
H      1.01898809     2.02929741     0.04409844
H     -0.53731758     2.06853793    -0.79592808
H     -0.47901491     1.98555447     0.97594424
H     -1.03720121    -0.25963742    -0.08340215
H      0.50066894    -0.22069365    -0.92591730
H      1.68375942    -0.11379978     1.29868434
H     -0.91393691    -0.34010172     2.32797961
H      2.59250432    -1.92823150    -0.14698400
H      1.91701882    -3.55672732    -0.03376582
H      1.10327624    -2.33766659    -1.01462033
H      1.10256362    -2.18636659     3.32446762
H      1.72015661    -3.60903981     2.45591438
H      2.62233707    -2.08692607     2.42777201
H     -1.10627321    -2.54933923     0.24380192
H     -0.38775471    -3.88514721     1.14415765
H     -1.12244774    -2.54608849     2.01904424
      22
Molecule       5854 -1993.84544928   CCC(O)C(C)(C)O
C     -0.04748434     1.60562573     0.10718820
C     -0.00473584     0.07841284     0.00608102
C     -1.40008929    -0.54789822    -0.08018648
O     -2.08622090    -0.14729944    -1.26607411
C     -1.41744683    -2.09612638     0.09418608
C     -2.86600275    -2.59750180     0.09322230
C     -0.59641624    -2.81217681    -0.98044764
O     -0.78480470    -2.42579854     1.33762418
H      0.96021783     2.03187258     0.09978014
H     -0.60830464     2.03609888    -0.72751059
H     -0.53746668     1.92544193     1.03365612
H      0.57276944    -0.21440262    -0.88244337
H      0.51492853    -0.35407568     0.86618788
H     -2.01224429    -0.13795136     0.73737322
H     -1.49113436    -0.29451666    -2.00906271
H     -3.36792814    -2.33852188    -0.84132656
H     -2.89259252    -3.68211608     0.23148472
H     -3.43410244    -2.13322365     0.90946050
H      0.45987059    -2.54062937    -0.91383852
H     -0.67312807    -3.89454303    -0.84753090
H     -0.96372368    -2.56855198    -1.98207770
H     -1.36581928    -2.13334805     2.04837267
      24
Molecule       5855 -2170.46614696   COC(C)C(C)(C)C
C      0.02846094     1.37246223    -0.06281373
O     -0.00524913    -0.03077877     0.02559310
C     -1.30873778    -0.60998762    -0.00414978
C     -1.84296566    -0.65546019    -1.44000891
C     -1.21114297    -1.98492171     0.71425962
C     -0.77068134    -1.73531018     2.17017478
C     -2.58912970    -2.67134689     0.72579720
C     -0.17928201    -2.89520203     0.02307217
H      1.07077938     1.67816567     0.06164610
H     -0.32682822     1.74864903    -1.03366028
H     -0.57485895     1.84485908     0.72865546
H     -1.98664399     0.02135475     0.59716336
H     -1.21441231    -1.28519435    -2.07541589
H     -2.86695289    -1.03617089    -1.47299764
H     -1.85816229     0.34821026    -1.87471647
H     -1.50684700    -1.12372594     2.70522281
H     -0.67149528    -2.68297705     2.70995372
H      0.18908072    -1.21582980     2.20284548
H     -2.90972757    -2.97259275    -0.27564317
H     -2.55370416    -3.57492146     1.34356507
H     -3.36064812    -2.01536910     1.14592911
H      0.79567838    -2.40527853    -0.03126597
H     -0.06432309    -3.82986248     0.58246769
H     -0.48523618    -3.15962020    -0.99414440
      22
Molecule       5856 -1987.22459688   COC(C)C(C)(C)O
C      0.04712921     1.37457524    -0.10156801
O      0.00353093    -0.02563028     0.04060397
C     -1.30101432    -0.59484803     0.02434174
C     -1.87827480    -0.64787070    -1.39324072
C     -1.19510427    -1.98139025     0.72123446
C     -0.17052046    -2.89011484     0.03347716
C     -0.84046567    -1.78140661     2.19603802
O     -2.49130459    -2.59168693     0.72113050
H      1.08785039     1.67973863     0.03553190
H     -0.28349664     1.71126919    -1.09493854
H     -0.57255357     1.87898967     0.65621387
H     -1.97299786     0.01775303     0.64774581
H     -2.87059591    -1.10672043    -1.38355511
H     -1.99403022     0.35875647    -1.80445228
H     -1.22708088    -1.21045479    -2.06887945
H      0.81303490    -2.41610019     0.01198461
H     -0.09848747    -3.84039722     0.57021525
H     -0.45808236    -3.10668962    -1.00198428
H     -1.64106378    -1.23193342     2.70076227
H     -0.72757460    -2.74851500     2.69351827
H      0.08863385    -1.21642506     2.29094992
H     -2.63099548    -2.99379123    -0.14176242
      22
Molecule       5857 -2088.09611651   CC#CCC(C)(C)C
C      0.10832889     1.53922369     0.00930808
C      0.05550567     0.08353641     0.00194932
C      0.02389024    -1.12092493    -0.00417858
C     -0.01979396    -2.57979581    -0.01157488
C     -1.45045438    -3.19594376    -0.00128518
C     -2.22381440    -2.74264293    -1.25053797
C     -1.30597815    -4.72723223    -0.01086424
C     -2.19989778    -2.75613924     1.26721915
H      1.14336424     1.89918020     0.00113358
H     -0.39420169     1.96300663    -0.86740876
H     -0.37692253     1.95348186     0.90019942
H      0.51430314    -2.95353691    -0.89584058
H      0.53097323    -2.96292889     0.85832993
H     -1.71528322    -3.06224249    -2.16732922
H     -3.23118451    -3.17248564    -1.26072386
H     -2.31713573    -1.65325105    -1.28087436
H     -0.75503855    -5.08111144     0.86784213
H     -2.28879577    -5.21035722    -0.00412332
H     -0.77185475    -5.07161871    -0.90361275
H     -2.29252319    -1.66714553     1.31099720
H     -3.20693204    -3.18617882     1.29192942
H     -1.67407301    -3.08549082     2.17070665
      20
Molecule       5858 -1902.93187741   CC#CCC(C)(C)O
C      0.09007929     1.54094295    -0.01403362
C      0.04215793     0.08562351     0.00553738
C      0.00284227    -1.11775684     0.01069243
C     -0.02671275    -2.57556102     0.02798427
C     -1.44451322    -3.19798895     0.03444612
C     -1.32365370    -4.72748193     0.10384570
C     -2.29009169    -2.65998095     1.19435606
O     -2.02030663    -2.81637559    -1.21698011
H      1.03452441     1.90193441    -0.43672948
H     -0.72188745     1.95770268    -0.62045265
H     -0.00094171     1.96057523     0.99422750
H      0.49647588    -2.96465816    -0.85414010
H      0.51745923    -2.94754397     0.90522715
H     -0.84586561    -5.05307385     1.03373874
H     -2.31587527    -5.19072483     0.06037364
H     -0.73818486    -5.10194529    -0.74094910
H     -2.37779788    -1.57374659     1.12434770
H     -3.29547251    -3.09701861     1.16783634
H     -1.84588140    -2.91270441     2.16281949
H     -2.93212249    -3.12586455    -1.22606044
      18
Molecule       5859 -1810.10377415   CC(C)(C)C#CC#C
C     -0.01777968     1.54391006     0.00811622
C     -0.00011939    -0.00267567     0.00561746
C      0.75221432    -0.51805604     1.25486340
C     -1.45008842    -0.54110667     0.01095233
C      0.68524361    -0.47517256    -1.19931104
C      1.25213448    -0.86569332    -2.19569892
C      1.88940548    -1.30438486    -3.31547744
C      2.45491045    -1.69369431    -4.30914359
H      0.99858245     1.94703879     0.00184301
H     -0.54376474     1.93074017    -0.86895958
H     -0.52846948     1.90810454     0.90582521
H      0.24759160    -0.16962894     2.16227410
H      0.77865954    -1.61101342     1.27272899
H      1.78226746    -0.15157908     1.27039417
H     -2.00129589    -0.19049146    -0.86585181
H     -1.46147166    -1.63444699     0.00648136
H     -1.97187078    -0.19369482     0.90895237
H      2.95194361    -2.03581742    -5.18239946
      17
Molecule       5860 -1723.81118201   CC(C)(C)C#CC#N
C     -0.01491000     1.54438315     0.00350935
C      0.00009067    -0.00257931     0.00616788
C      0.75635252    -0.52065959     1.25236126
C     -1.44913256    -0.54416067     0.00543861
C      0.68524923    -0.47434905    -1.19738250
C      1.25102692    -0.86425719    -2.19254663
C      1.88945388    -1.30432067    -3.31595616
N      2.43281120    -1.67897493    -4.27238319
H      1.00136207     1.94727428    -0.00023456
H     -0.54074964     1.93117521    -0.87343999
H     -0.52683114     1.90628255     0.90081999
H      0.24972476    -0.17213258     2.15791940
H      0.78261533    -1.61341865     1.27022180
H      1.78548243    -0.15220964     1.26900468
H     -1.99962605    -0.19323196    -0.87146257
H     -1.46038585    -1.63731846     0.00302050
H     -1.96995293    -0.19525034     0.90274991
      16
Molecule       5861 -1622.00906584   CC(C)(O)C#CC#C
C     -0.03815919     1.54393448     0.00751962
C     -0.01128780     0.00259992     0.02116637
C      0.73622223    -0.52884819     1.26028772
O     -1.34774843    -0.51278678    -0.00542804
C      0.64156869    -0.48933848    -1.19638357
C      1.22297170    -0.87049124    -2.18599955
C      1.87067113    -1.30337543    -3.30201067
C      2.44636055    -1.68651494    -4.29176353
H      0.97310064     1.95757651    -0.03194301
H     -0.60028917     1.89962383    -0.85837361
H     -0.52345414     1.91194316     0.91903060
H      0.25013866    -0.15873046     2.17052283
H      0.71480602    -1.62051555     1.26916167
H      1.77712394    -0.19455033     1.26877215
H     -1.78723230    -0.19488155     0.79157347
H      2.95013140    -2.02517170    -5.16271766
      15
Molecule       5862 -1535.03123336   CC(C)(O)C#CC#N
C     -0.03611563     1.54548376     0.00587889
C     -0.01153027     0.00420223     0.02417205
C      0.73920701    -0.52974678     1.26019500
O     -1.34089847    -0.51773598    -0.01770588
C      0.64699662    -0.48581585    -1.19360484
C      1.22899260    -0.86524167    -2.18095053
C      1.88166693    -1.29775862    -3.29993623
N      2.44042355    -1.66342434    -4.25042439
H      0.97510280     1.95914196    -0.03126162
H     -0.59818263     1.90117808    -0.85995903
H     -0.52230684     1.91120376     0.91716516
H      0.25131089    -0.15947092     2.16873416
H      0.71794394    -1.62134450     1.26913243
H      1.77935152    -0.19351289     1.26991046
H     -1.79259904    -0.20832179     0.77578840
      18
Molecule       5863 -1777.48143939   CC(C)(C)C#CC=O
C     -0.01787863     1.54905983     0.00653699
C     -0.00046166     0.00379156     0.00649110
C      0.75391102    -0.51491005     1.25359245
C     -1.44886516    -0.53980688     0.00878213
C      0.68392416    -0.48190563    -1.19452020
C      1.24466065    -0.90418858    -2.17894845
C      1.91941256    -1.36450648    -3.36343355
O      2.08746387    -2.52762176    -3.65356846
H      0.99829611     1.95295445     0.00075407
H     -0.54388700     1.93562857    -0.87076931
H     -0.52868674     1.91493872     0.90317183
H      0.25011301    -0.16376623     2.15999477
H      0.77730918    -1.60761106     1.27078986
H      1.78452815    -0.15011797     1.26925593
H     -1.99993825    -0.19344103    -0.86976697
H     -1.45691654    -1.63287112     0.00868378
H     -1.97166684    -0.18840792     0.90426147
H      2.29010222    -0.54962348    -4.01889922
      16
Molecule       5864 -1589.72433117   CC(C)(O)C#CC=O
C      0.24518211     1.52377604     0.01319137
C     -0.03491422     0.00751488     0.01963826
C      0.57919738    -0.66638404     1.26313215
O     -1.44344537    -0.23754132    -0.03341492
C      0.53466576    -0.59558138    -1.18916625
C      1.06108103    -1.07265643    -2.16549488
C      1.63719314    -1.65949169    -3.34710988
O      2.81574148    -1.63629895    -3.62002607
H      1.31869873     1.72832901    -0.00476584
H     -0.21961769     1.98740861    -0.85937679
H     -0.17616370     1.97556599     0.91834678
H      0.15795052    -0.21364879     2.16785386
H      0.34772537    -1.73352322     1.26434750
H      1.66428398    -0.53770635     1.28819236
H     -1.82971582     0.15486015     0.75782632
H      0.89788495    -2.15102350    -4.01164194
      22
Molecule       5865 -2079.47288139   CC(C)(C)CCC#C
C     -0.08324416     1.56014401     0.08824160
C      0.00823241     0.02314527     0.04366057
C      0.68398784    -0.49161736     1.32859207
C     -1.41623405    -0.55830876    -0.03705228
C      0.77596508    -0.45075470    -1.21505016
C      2.24108014     0.02227751    -1.34015103
C      2.87807940    -0.47408029    -2.55436984
C      3.37924211    -0.89636015    -3.56224736
H      0.89952593     2.02738825     0.20635530
H     -0.53675418     1.95723495    -0.82684027
H     -0.70052075     1.88490115     0.93290449
H      0.08968772    -0.22554250     2.20948197
H      0.78575786    -1.58254964     1.31349328
H      1.68133166    -0.06296297     1.46880916
H     -1.93514023    -0.21023748    -0.93687696
H     -1.39549097    -1.65323867    -0.06536987
H     -2.01278033    -0.25718334     0.83092455
H      0.76779929    -1.54695430    -1.24348227
H      0.23276052    -0.11825302    -2.10774205
H      2.28632973     1.11791262    -1.33605070
H      2.82145231    -0.31065998    -0.47135445
H      3.83391130    -1.26243159    -4.44882204
      21
Molecule       5866 -1998.16208692   CC(C)(C)CCC#N
C     -0.07667500     1.55977929     0.08228468
C      0.00895464     0.02239912     0.04140725
C      0.69191395    -0.49377600     1.32188516
C     -1.41693907    -0.55624502    -0.03309721
C      0.76580322    -0.45693680    -1.22182986
C      2.23002512     0.01804442    -1.34324022
C      2.86436384    -0.48050095    -2.56166552
N      3.35100390    -0.88303735    -3.52957296
H      0.90735428     2.02576213     0.19751493
H     -0.53346505     1.95704643    -0.83094780
H     -0.68899286     1.88723025     0.92903960
H      0.10280315    -0.22585322     2.20524149
H      0.79114193    -1.58483404     1.30745468
H      1.69037754    -0.06602038     1.45908294
H     -1.93949111    -0.20754135    -0.93036968
H     -1.39916028    -1.65111057    -0.05969330
H     -2.00717080    -0.25202537     0.83758696
H      0.75694452    -1.55261265    -1.24849737
H      0.22131710    -0.12219196    -2.11221019
H      2.28748819     1.11156169    -1.35392103
H      2.82414469    -0.32133222    -0.48821913
      20
Molecule       5867 -1870.36037091   CC(C)(C)NCC#N
C     -0.06960908     1.56058453     0.07371905
C      0.02585257     0.02602830     0.05298962
C      0.68944567    -0.48159621     1.35077153
C     -1.38541922    -0.56925371    -0.06800200
N      0.74119401    -0.39978435    -1.17190638
C      2.13965041    -0.00472974    -1.29596477
C      2.69874577    -0.50689765    -2.55513780
N      3.14973020    -0.92134753    -3.53440983
H      0.90427013     2.03424076     0.23403652
H     -0.48198129     1.93042180    -0.86920059
H     -0.72184841     1.88554784     0.88964463
H      0.09960465    -0.19296744     2.22673575
H      0.76910637    -1.57438016     1.34711351
H      1.69353041    -0.06737038     1.48673112
H     -1.86918047    -0.22547610    -0.98611376
H     -1.34738985    -1.66458345    -0.09288500
H     -2.00392825    -0.27885743     0.78617076
H      0.67499443    -1.40889403    -1.26203667
H      2.20993146     1.08835114    -1.31211964
H      2.80174841    -0.34874476    -0.48222351
      20
Molecule       5868 -1887.86223751   CC(C)(C)OCC#C
C     -0.05993851     1.56758720     0.07217257
C      0.03588714     0.03384167     0.04612165
C      0.71407054    -0.49655284     1.31930157
C     -1.35981110    -0.57968019    -0.10311720
O      0.71963648    -0.42413466    -1.13615347
C      2.06515016    -0.02491365    -1.31108333
C      2.57055371    -0.58897455    -2.55805578
C      3.01404432    -1.03962157    -3.57898243
H      0.91330477     2.04088601     0.23361720
H     -0.47424851     1.93866067    -0.86990422
H     -0.71574281     1.89004394     0.88667073
H      0.09637047    -0.27522319     2.19504434
H      0.84531959    -1.58084738     1.25659529
H      1.69278539    -0.03775005     1.48929170
H     -1.83102272    -0.22680708    -1.02450761
H     -1.28993370    -1.66970737    -0.15288685
H     -1.99702422    -0.30734801     0.74328160
H      2.16082210     1.07121143    -1.35107699
H      2.70120939    -0.36867929    -0.48072023
H      3.40009608    -1.44112352    -4.48296518
      19
Molecule       5869 -1805.59762866   CC(C)(C)OCC#N
C      0.09328034     1.47158032     0.50351066
C      0.04572176     0.06094988    -0.10057541
C      0.96837317    -0.90043663     0.65830655
C     -1.39077397    -0.46716229    -0.10689016
O      0.37280337     0.11524651    -1.51453963
C      1.67563056     0.46737443    -1.89311296
C      2.58782304    -0.69021420    -2.01264931
N      3.30271293    -1.59113762    -2.12335957
H      1.10985576     1.87620963     0.53840094
H     -0.53271994     2.15535002    -0.07670337
H     -0.27780240     1.45298360     1.53262377
H      0.62708659    -1.00017044     1.69317450
H      0.96288584    -1.89092377     0.19619593
H      2.00224836    -0.54406274     0.68910059
H     -2.03963743     0.20280981    -0.67745137
H     -1.42787300    -1.45667582    -0.56980058
H     -1.77750845    -0.54317744     0.91324565
H      1.60647128     0.93501138    -2.88190388
H      2.13965762     1.20237722    -1.22298423
      20
Molecule       5870 -1896.79232477   CC(C)(O)CCC#C
C     -0.10277433     1.55132525     0.18352570
C      0.01670644     0.03366379     0.01763956
C      0.71981633    -0.58177552     1.23547336
O     -1.33592921    -0.44042411    -0.04946937
C      0.77472715    -0.35750674    -1.26995739
C      0.09906294     0.12527229    -2.56948395
C      0.72602848    -0.42674622    -3.76351567
C      1.26096408    -0.89780725    -4.73178275
H      0.88516657     2.02118671     0.19015410
H     -0.69302153     1.98925189    -0.62501474
H     -0.60537213     1.78521272     1.12600371
H      0.16046370    -0.35530723     2.14763478
H      0.78846127    -1.67183592     1.13649699
H      1.73811691    -0.19572632     1.34707348
H     -1.31050735    -1.40370630    -0.05168351
H      1.80188184     0.02158587    -1.22422561
H      0.85402815    -1.45164370    -1.30578135
H     -0.95998020    -0.15498053    -2.53537660
H      0.12450717     1.22005283    -2.62335441
H      1.72294292    -1.30552953    -5.59619274
      19
Molecule       5871 -1815.57251918   CC(C)(O)CCC#N
C     -0.03980554     1.58144346     0.16931693
C      0.02284793     0.05297475     0.02560047
C      0.71950972    -0.56955223     1.24383175
O     -1.30063424    -0.48153818    -0.10306620
C      0.75269219    -0.38461958    -1.25747255
C      0.03455980     0.04704654    -2.55198503
C      0.69237698    -0.47908606    -3.74485148
N      1.22619257    -0.90040033    -4.67938035
H      0.96209470     2.02198717     0.19102264
H     -0.60316653     2.03652347    -0.64934021
H     -0.53949576     1.85332446     1.10619939
H      0.19945773    -0.29050124     2.16750531
H      0.71725145    -1.66024109     1.16694278
H      1.75579768    -0.22739623     1.33097977
H     -1.80286587    -0.22779298     0.67826299
H      1.77295795     0.01114063    -1.24820203
H      0.83026794    -1.47624347    -1.25197400
H     -0.99999105    -0.30701179    -2.52519887
H     -0.00227974     1.13808993    -2.63756393
      22
Molecule       5872 -2054.42144836   CC(C)(C)CCC=O
C     -0.20310814     1.53558679     0.05593806
C      0.00103109     0.00967599     0.06253869
C      0.77171586    -0.40497046     1.32909385
C     -1.37800206    -0.67721157     0.06671733
C      0.74924135    -0.45437291    -1.21352858
C      2.17220242     0.10001347    -1.41582124
C      2.72278563    -0.30174063    -2.76452832
O      3.73815982    -0.92324853    -2.94348241
H      0.74521122     2.07870489     0.11723827
H     -0.72200488     1.86353834    -0.85198576
H     -0.80889226     1.84539004     0.91406714
H      0.20605654    -0.13980721     2.22880426
H      0.94435736    -1.48670956     1.35142728
H      1.74454166     0.09175913     1.39638951
H     -1.96001674    -0.40433135    -0.82066833
H     -1.27767196    -1.76806022     0.07872635
H     -1.95806311    -0.38560974     0.94872384
H      0.80169706    -1.55071962    -1.20621572
H      0.13928503    -0.18429103    -2.08670101
H      2.14951473     1.19828565    -1.39102800
H      2.86582561    -0.24677545    -0.64612295
H      2.09348959     0.02362525    -3.62777457
      21
Molecule       5873 -1951.45341959   CC(C)(C)CNC=O
C     -0.05272229     1.55277529     0.22412414
C     -0.00060687     0.03825097    -0.04285809
C      0.86553414    -0.65194200     1.02375543
C     -1.42685305    -0.53858161    -0.00636284
C      0.57050336    -0.23593775    -1.45611307
N      1.92387568     0.24941434    -1.67983707
C      3.00702259    -0.57012947    -1.75270092
O      2.98865227    -1.77406782    -1.60632610
H      0.94858295     1.99696621     0.21228085
H     -0.66478288     2.07082964    -0.52376343
H     -0.48749133     1.75973546     1.20758166
H      0.44466643    -0.49422679     2.02254658
H      0.92931718    -1.72961741     0.84563455
H      1.88557088    -0.25680396     1.02428557
H     -2.06888241    -0.06932744    -0.76073209
H     -1.42261925    -1.61785004    -0.19377817
H     -1.88847138    -0.37203015     0.97237910
H      0.60158928    -1.31304775    -1.63842659
H     -0.09149620     0.21445724    -2.20647701
H      2.06982656     1.23255880    -1.84179436
H      3.93504759    -0.00268899    -1.96736908
      20
Molecule       5874 -1882.41106276   CC(C)(C)COC=O
C     -0.07347804     1.59091619     0.06305224
C      0.01390642     0.06212846    -0.09043649
C      0.92593079    -0.52587296     1.00003938
C     -1.39133861    -0.55724297     0.01209456
C      0.56526082    -0.28734130    -1.48220488
O      1.86601807     0.28107934    -1.68788423
C      2.89302900    -0.54014470    -1.96966951
O      4.00541838    -0.14723014    -2.15389930
H      0.90967891     2.05389362    -0.05391039
H     -0.74312497     2.02565373    -0.68740525
H     -0.46211477     1.85645405     1.05148090
H      0.52416085    -0.30696449     1.99443621
H      1.00700593    -1.61521586     0.90796304
H      1.93322435    -0.10318994     0.94742564
H     -2.05815786    -0.16924238    -0.76592648
H     -1.35869895    -1.64839670    -0.08400043
H     -1.84193703    -0.32311938     0.98159929
H      0.61472953    -1.37703878    -1.61204801
H     -0.08595921     0.11968798    -2.26364489
H      2.59014846    -1.60526717    -2.01221598
      20
Molecule       5875 -1865.22420591   CC(C)(C)OCC=O
C     -0.13548588     1.56347097     0.13038108
C      0.02752517     0.03742080     0.06315582
C      0.78676082    -0.49066571     1.28975781
C     -1.34161443    -0.63915538    -0.04638083
O      0.69017056    -0.35285667    -1.15570755
C      1.99686900     0.10358493    -1.38581998
C      2.44304091    -0.45410446    -2.72825302
O      3.52254616    -0.24298944    -3.21321721
H      0.82407002     2.07541428     0.24976676
H     -0.61645889     1.93562413    -0.77911336
H     -0.75974166     1.83883000     0.98570231
H      0.20547638    -0.31112528     2.19913708
H      0.95638795    -1.56764123     1.19828021
H      1.75442020     0.00319125     1.41943419
H     -1.86771362    -0.28636345    -0.93768384
H     -1.22256879    -1.72313591    -0.12687419
H     -1.95505973    -0.41901994     0.83178774
H      2.07086029     1.20114869    -1.43338824
H      2.71511520    -0.23462365    -0.62285486
H      1.67153400    -1.08195435    -3.22614354
      20
Molecule       5876 -1871.78293488   CC(C)(O)CCC=O
C     -0.09553653     1.54439270    -0.04259659
C      0.01852261     0.01615465     0.03350071
C      0.58937933    -0.41295383     1.38760625
O     -1.28783003    -0.57077754    -0.02557939
C      0.87751027    -0.50045441    -1.14545826
C      0.98053692    -2.03234213    -1.22404264
C      1.47560744    -2.49163502    -2.57334461
O      2.42509600    -3.20732104    -2.76207039
H      0.88416214     2.02350428     0.05022159
H     -0.52649366     1.85665017    -1.00187503
H     -0.74016278     1.91539079     0.75914123
H     -0.02098645    -0.00370571     2.19710953
H      0.58737144    -1.50120766     1.48421816
H      1.61555432    -0.05387842     1.50880512
H     -1.74542018    -0.19975013    -0.78812495
H      0.42932248    -0.12384739    -2.07676823
H      1.87910485    -0.05805972    -1.08846507
H      1.63674499    -2.44694281    -0.45527018
H     -0.02885333    -2.44204433    -1.07814301
H      0.87458378    -2.10420941    -3.43208082
      19
Molecule       5877 -1769.16254636   CC(C)(O)CNC=O
C     -0.06587299     1.52248314     0.07025016
C      0.02001693    -0.00259150    -0.02934244
C      0.94038979    -0.57598328     1.04825741
O     -1.27072078    -0.59066143     0.21794917
C      0.47815064    -0.41214038    -1.44535552
N      0.38247860    -1.84558645    -1.63054955
C      1.35778141    -2.59623274    -2.20275312
O      2.39334678    -2.16661194    -2.66792350
H      0.91291933     1.98514735    -0.08985482
H     -0.75039141     1.92803827    -0.68490798
H     -0.43072601     1.81690578     1.05806087
H      0.56015271    -0.31763285     2.03989605
H      0.99130611    -1.66450314     0.97253807
H      1.95281448    -0.17630637     0.94302036
H     -1.92154300    -0.10392236    -0.30024069
H     -0.14690424     0.11145812    -2.18463412
H      1.51511603    -0.12410772    -1.63312836
H     -0.42810583    -2.29488661    -1.23204966
H      1.09725815    -3.67363005    -2.20219561
      19
Molecule       5878 -1749.19896011   CC(C)(O)COC=N
C     -0.27940023     1.37507046    -0.07791787
C      0.14167281    -0.09424900    -0.07596026
C      0.63978463    -0.53790293     1.30433708
O     -1.01918457    -0.83951907    -0.45115330
C      1.22907424    -0.31496393    -1.14659564
O      1.53803697    -1.70064307    -1.27199603
C      0.86167652    -2.39917571    -2.20754396
N      0.86567750    -3.66126759    -2.17367119
H      0.57628834     2.02986718     0.11284226
H     -0.71907850     1.64453311    -1.04266349
H     -1.02960948     1.55095551     0.69734509
H     -0.17036067    -0.46050653     2.03472731
H      0.98943740    -1.57453069     1.27180737
H      1.47282539     0.08565198     1.64442814
H     -0.85303267    -1.76750115    -0.25040723
H      0.88312874     0.08442354    -2.10861115
H      2.16084007     0.18758963    -0.87102450
H      0.36691411    -1.76332875    -2.95310264
H      0.35234196    -4.02919171    -2.97205798
      18
Molecule       5879 -1697.71745576   CC(C)(O)COC=O
C      0.75564647     1.09536884     0.07730125
C     -0.19351512    -0.09060713    -0.12486609
C     -0.03748160    -1.12992611     0.99121464
O     -1.55000473     0.35496701    -0.20854068
C      0.02149325    -0.72721026    -1.50687776
O      1.35126270    -1.23986466    -1.62211558
C      1.51552774    -2.53681490    -1.94678979
O      2.59059106    -3.04161331    -2.06354416
H      1.79943289     0.77650265     0.01618658
H      0.57667115     1.85704579    -0.68721205
H      0.59660773     1.55140625     1.06107469
H     -0.23208092    -0.67103658     1.96675686
H     -0.75031540    -1.94861592     0.85371159
H      0.97540286    -1.54106290     1.01286888
H     -1.75549371     0.83141163     0.60239690
H     -0.71589000    -1.52431426    -1.65932711
H     -0.11982161     0.02905634    -2.28437979
H      0.55327803    -3.06611896    -2.09035793
      21
Molecule       5880 -1931.69565645   CN=COC(C)(C)C
C      0.04697239     1.39082148    -0.04556426
N      0.06164634    -0.05532512    -0.09125883
C     -1.05052173    -0.64386282    -0.02495734
O     -1.11229083    -1.98613994    -0.06156901
C     -2.40484101    -2.64885355     0.01530742
C     -3.27908779    -2.25538785    -1.18265370
C     -2.03782462    -4.13254762    -0.05715610
C     -3.08911422    -2.33223187     1.35161621
H      0.64738832     1.74075268     0.80247555
H      0.51436788     1.79490699    -0.95131947
H     -0.96170189     1.82911503     0.04447224
H     -2.01423101    -0.12306184     0.06419877
H     -2.74578710    -2.44352081    -2.11869361
H     -4.19944779    -2.84722103    -1.18486252
H     -3.56536680    -1.20028148    -1.15530815
H     -1.38131032    -4.40223765     0.77415372
H     -2.93742195    -4.75275941    -0.00894408
H     -1.51293336    -4.34851381    -0.99131918
H     -3.37251716    -1.27894978     1.43053529
H     -4.00096458    -2.92809664     1.45558156
H     -2.42283485    -2.57314937     2.18468817
      20
Molecule       5881 -1894.33813524   CC(C)(C)C#CCO
C     -0.00493556     1.53043487    -0.00708063
C      0.00264425    -0.01541797     0.00027141
C      0.74996104    -0.52488196     1.25341312
C     -1.45039683    -0.54153891     0.01194773
C      0.68680504    -0.49917215    -1.20540098
C      1.24739620    -0.90231952    -2.19215354
C      1.92903968    -1.36784684    -3.39320490
O      1.96895645    -2.79135937    -3.40262986
H      1.01430038     1.92711800    -0.01667699
H     -0.52794665     1.91531781    -0.88719820
H     -0.51269725     1.90763291     0.88725212
H      0.24989153    -0.16921505     2.16086734
H      0.77112343    -1.61795516     1.27700563
H      1.78278514    -0.16549685     1.26550191
H     -1.99915600    -0.19277646    -0.86740195
H     -1.46889877    -1.63489718     0.01165797
H     -1.97233917    -0.18735284     0.90759017
H      1.40194535    -0.98087280    -4.28099188
H      2.94623694    -0.94320568    -3.41911417
H      2.42930651    -3.05821875    -4.20493482
      18
Molecule       5882 -1709.14001063   CC(C)(O)C#CCO
C      0.04246672     1.52784693     0.05172291
C     -0.00794346    -0.01091737    -0.01202868
C      0.69568514    -0.63728482     1.20736427
O     -1.37155631    -0.45327944    -0.06943516
C      0.63132043    -0.47606238    -1.24811457
C      1.20103001    -0.83009751    -2.24837773
C      1.85076694    -1.32744375    -3.46032136
O      2.37901781    -2.63977321    -3.32512667
H      1.07415415     1.88987828     0.04643710
H     -0.48650553     1.95476059    -0.80299658
H     -0.43806663     1.87690212     0.97326474
H      0.21950827    -0.28851422     2.13133024
H      0.62054600    -1.72594816     1.16357131
H      1.75208960    -0.35773485     1.24061888
H     -1.79724330    -0.15751190     0.74336189
H      1.14125267    -1.26523942    -4.30101030
H      2.70276296    -0.68917235    -3.72006330
H      1.67259353    -3.19808386    -2.98367759
      22
Molecule       5883 -2087.05005822   CCC#CC(C)(C)C
C     -0.05009079     1.55825892     0.06567626
C      0.00586423     0.02125220    -0.00519335
C      0.68552117    -0.47414468    -1.19891096
C      1.25066753    -0.85886920    -2.19177531
C      1.93687135    -1.33987264    -3.39844367
C      1.95248887    -2.88554701    -3.39683544
C      1.18949804    -0.83228627    -4.65230122
C      3.38812359    -0.80875717    -3.41130075
H      0.95730296     1.98345307     0.07226157
H     -0.58191970     1.96747967    -0.79767195
H     -0.56705097     1.88131230     0.97443663
H      0.50984327    -0.36649438     0.88991478
H     -1.01470621    -0.38231719     0.02831624
H      0.93483320    -3.28624413    -3.38705979
H      2.46162507    -3.26025327    -4.29175001
H      2.47638214    -3.26972245    -2.51694034
H      1.16578200     0.26093005    -4.67630559
H      1.68969157    -1.18639151    -5.56044784
H      0.15738431    -1.19397610    -4.66449894
H      3.93765620    -1.15357134    -2.53076650
H      3.91283728    -1.16258283    -4.30561372
H      3.40320367     0.28487662    -3.41336589
      20
Molecule       5884 -1901.71388153   CCC#CC(C)(C)O
C      0.03612838     1.55987826    -0.06166819
C     -0.00537290     0.02355028     0.03099233
C     -1.36276519    -0.51323614     0.04961169
C     -2.49577381    -0.92443315     0.07227157
C     -3.87215758    -1.44662422     0.05807110
C     -3.85077403    -2.98505321    -0.01818455
C     -4.64786065    -0.97047167     1.29345753
O     -4.59228180    -0.91527003    -1.06368553
H      1.07136609     1.91378269    -0.07236315
H     -0.45699616     1.90738391    -0.97347604
H     -0.47571907     2.01384266     0.79105525
H      0.54771512    -0.41020449    -0.81218593
H      0.52406122    -0.30352915     0.93523971
H     -3.34667873    -3.41631294     0.85155730
H     -4.87703315    -3.36102245    -0.06077788
H     -3.31896574    -3.31623451    -0.91551936
H     -4.66527479     0.12087209     1.32632258
H     -5.67728149    -1.33621819     1.23810208
H     -4.18399170    -1.34560229     2.20882220
H     -4.04654133    -1.05140342    -1.84561905
      21
Molecule       5885 -1927.54781886   COC=NC(C)(C)C
C      0.14762827     1.28538056     0.26465355
O     -0.12477688     0.09932879    -0.46821521
C     -1.18917586    -0.61749670    -0.03741728
N     -1.50512627    -1.68094064    -0.62469304
C     -2.64904705    -2.49314043    -0.19705518
C     -3.58871490    -2.58942346    -1.41432248
C     -2.08774056    -3.89018542     0.13025622
C     -3.43188826    -1.95652594     1.01553530
H      1.02189044     1.74177486    -0.20138302
H     -0.69076178     1.99192940     0.21830424
H      0.37627064     1.06864789     1.31584760
H     -1.69681749    -0.17361636     0.82869578
H     -3.04081343    -2.95775594    -2.28537063
H     -4.42296978    -3.26841875    -1.20924422
H     -3.99889012    -1.60579077    -1.66444104
H     -1.41573072    -3.84404878     0.99316065
H     -2.89721178    -4.59052615     0.36124488
H     -1.51936485    -4.27674321    -0.71951253
H     -3.86066624    -0.96807063     0.81793044
H     -4.25992892    -2.63178864     1.25086348
H     -2.80128406    -1.88704512     1.90852545
      24
Molecule       5886 -2173.17573285   CC(C)(C)CCCO
C     -0.08739427     1.56103125     0.09296121
C      0.01012456     0.02496402     0.04546001
C      0.67909562    -0.49045829     1.33313619
C     -1.41266505    -0.55913546    -0.04136373
C      0.79137421    -0.44175440    -1.20939344
C      2.24585693     0.02603967    -1.33438102
C      2.90961825    -0.49416939    -2.60342793
O      4.24503382    -0.01120699    -2.63087797
H      0.89386790     2.03123321     0.20814396
H     -0.54418054     1.95671622    -0.82139207
H     -0.70573441     1.88258136     0.93829156
H      0.08127803    -0.22429876     2.21182671
H      0.77810416    -1.58188925     1.31769395
H      1.67713962    -0.06523670     1.47574198
H     -1.92995337    -0.21129038    -0.94257897
H     -1.39081425    -1.65433650    -0.07023861
H     -2.01389411    -0.26040259     0.82440339
H      0.76990215    -1.54054590    -1.23428685
H      0.23589264    -0.11101532    -2.09847679
H      2.30567618     1.11985524    -1.34605095
H      2.84084793    -0.31229689    -0.47900980
H      2.88490991    -1.59664161    -2.61143392
H      2.34443476    -0.15189851    -3.48635078
H      4.66655995    -0.33877819    -3.43053970
      22
Molecule       5887 -1988.09055994   CC(C)(C)OCCO
C     -0.03988549     1.57130719    -0.08175797
C      0.06266163     0.03936301    -0.01485883
C      0.69887380    -0.41148479     1.30815646
C     -1.32385971    -0.59060310    -0.17893678
O      0.80057685    -0.47469522    -1.13924992
C      2.17485847    -0.15103426    -1.26449313
C      2.58598620    -0.62542993    -2.65233649
O      1.81500533     0.00119929    -3.65738527
H      0.92841851     2.05606583     0.07154630
H     -0.43140011     1.88442094    -1.05419916
H     -0.71647701     1.93900724     0.69577706
H      0.05945902    -0.12961152     2.15018456
H      0.82399870    -1.49843953     1.32064022
H      1.67691828     0.05147563     1.46882389
H     -1.76337566    -0.29628835    -1.13640903
H     -1.24974070    -1.68139679    -0.15875928
H     -1.99457198    -0.27025312     0.62343549
H      2.34052406     0.93230117    -1.18706878
H      2.78288429    -0.65168076    -0.49630267
H      3.63492096    -0.36974263    -2.83589774
H      2.49124868    -1.72240567    -2.69755756
H      0.90048157    -0.08742872    -3.36247146
      22
Molecule       5888 -1989.92414261   CC(C)(O)CCCO
C     -0.06204266     1.58079336     0.16719709
C      0.00971238     0.05343640     0.02060238
C      0.72504428    -0.56538686     1.23106214
O     -1.31430935    -0.48871799    -0.07839798
C      0.72009049    -0.37638011    -1.27650008
C      0.07721545     0.13233018    -2.57024045
C      0.71218856    -0.48261542    -3.81018330
O      0.08614728     0.08559761    -4.95175124
H      0.93681626     2.02951951     0.16603319
H     -0.64363638     2.02458032    -0.64380150
H     -0.54255949     1.85022712     1.11545304
H      0.20709150    -0.30313377     2.16121673
H      0.73997712    -1.65571091     1.14611965
H      1.75668652    -0.20770756     1.31403218
H     -1.80689382    -0.20660518     0.69934195
H      1.76691509    -0.05191160    -1.22200834
H      0.73217677    -1.47385964    -1.28801625
H     -0.99173602    -0.09972482    -2.56462079
H      0.16889707     1.22130197    -2.65165371
H      1.79753874    -0.28399474    -3.81358922
H      0.58442902    -1.57757908    -3.78969191
H      0.47191851    -0.31515451    -5.73595046
      26
Molecule       5889 -2362.43007866   CCCCC(C)(C)C
C      0.16863604     1.57435009     0.00869481
C      0.05479761     0.04756387     0.00169843
C     -1.39640594    -0.44957648     0.01302760
C     -1.49513430    -1.98046557     0.00588655
C     -2.91521470    -2.60187473     0.01597714
C     -3.71105599    -2.17800178    -1.23240526
C     -2.76013544    -4.13465478     0.00603312
C     -3.68715717    -2.19189740     1.28385654
H      1.21402484     1.89893108     0.00036013
H     -0.32256329     2.01187367    -0.86774552
H     -0.30556981     2.00250842     0.89900951
H      0.56802615    -0.35469662    -0.88195019
H      0.58489086    -0.36398987     0.87099517
H     -1.90270973    -0.04215055     0.89739808
H     -1.91958385    -0.03287395    -0.85708787
H     -0.96257675    -2.36025849    -0.87761281
H     -0.94602863    -2.36953151     0.87510593
H     -3.17433477    -2.44054489    -2.15124790
H     -4.68339955    -2.68224050    -1.26094302
H     -3.90117848    -1.10050118    -1.25165796
H     -2.20425526    -4.48253479     0.88392852
H     -3.73766907    -4.62960740     0.01251838
H     -2.22095624    -4.47274916    -0.88598966
H     -3.87683943    -1.11471008     1.31856077
H     -4.65879902    -2.69658984     1.32533183
H     -3.13307056    -2.46443499     2.18938542
      24
Molecule       5890 -2179.29583270   CCCCC(C)(C)O
C     -0.17861173     1.56790344    -0.03954226
C     -0.05550683     0.04263088     0.00882790
C      0.77173071    -0.45646642     1.19884217
C      0.89238714    -1.98383503     1.23681457
C      1.57456672    -2.56642820     2.48838645
C      1.55306861    -4.10098852     2.42323650
C      3.01610570    -2.06180419     2.65592324
O      0.77458200    -2.12585688     3.59512328
H      0.80550907     2.04285000    -0.12362276
H     -0.77929729     1.89521996    -0.89418098
H     -0.65322453     1.95445591     0.86925517
H     -1.05785971    -0.40394653     0.05268965
H      0.39426410    -0.31816374    -0.92628834
H      1.76864892     0.00111568     1.15283027
H      0.31685980    -0.11463397     2.13506865
H     -0.11350348    -2.41948940     1.18327450
H      1.43347285    -2.33864048     0.35031320
H      2.11699592    -4.47405025     1.56189828
H      2.00173910    -4.53316117     3.32575943
H      0.52358068    -4.46258560     2.34840986
H      3.03830697    -0.97807789     2.79076540
H      3.48148929    -2.52158077     3.53617964
H      3.63199061    -2.31783870     1.78740260
H      1.18342387    -2.45487082     4.40246149
      24
Molecule       5891 -2174.94907461   CCCOC(C)(C)C
C     -0.10670331     1.48747141    -0.14288234
C      0.00868265    -0.03108675     0.00785310
C      0.75867998    -0.43751478     1.27193417
O      0.80566433    -1.84918324     1.30959283
C      1.46541397    -2.48825417     2.41260443
C      0.77303156    -2.15300092     3.74408193
C      1.31043994    -3.98077598     2.10212605
C      2.95583133    -2.11297399     2.46199492
H      0.88040836     1.96055131    -0.19363078
H     -0.64781313     1.75279633    -1.05580360
H     -0.64352473     1.93364201     0.70182051
H     -0.98697033    -0.48863941     0.03293692
H      0.52678090    -0.46191777    -0.85659319
H      1.77009511    -0.00164544     1.25772080
H      0.24301778    -0.02852638     2.15510761
H     -0.29915242    -2.36071414     3.67625894
H      1.19011835    -2.76152113     4.55257249
H      0.90438235    -1.10379423     4.02447519
H      1.77791784    -4.21627727     1.14200191
H      1.77754243    -4.59298688     2.87902934
H      0.25100210    -4.24407492     2.03813249
H      3.10830048    -1.06372176     2.73131150
H      3.47558663    -2.72055124     3.20939942
H      3.42376809    -2.29131501     1.48908204
      24
Molecule       5892 -2174.31717257   CCOCC(C)(C)C
C     -0.03313445     1.50811769     0.01051831
C     -0.01238018    -0.01105776     0.00212707
O     -1.34270968    -0.48281431     0.01225624
C     -1.44059308    -1.89093921     0.00568434
C     -2.91725089    -2.31417505     0.01752473
C     -3.62274476    -1.75965341    -1.23308086
C     -2.97137449    -3.85144371     0.00976264
C     -3.59864964    -1.77322442     1.28728738
H      0.98694713     1.90380718     0.00293817
H     -0.56027444     1.88974477    -0.86858319
H     -0.54339986     1.88018382     0.90356437
H      0.51711053    -0.38590461    -0.89082026
H      0.53398508    -0.39546055     0.88073023
H     -0.94045604    -2.30149551    -0.88939698
H     -0.92349653    -2.31096728     0.88662208
H     -3.16805998    -2.15401863    -2.14911491
H     -4.68141559    -2.04016249    -1.23848395
H     -3.55386107    -0.66967099    -1.26548682
H     -2.47207529    -4.27446271     0.88882419
H     -4.00933312    -4.20019904     0.01775703
H     -2.48893171    -4.26491778    -0.88314439
H     -3.52913141    -0.68364062     1.33006177
H     -4.65702913    -2.05396911     1.30995593
H     -3.12651097    -2.17730835     2.19016189
      22
Molecule       5893 -1991.87506955   CCOCC(C)(C)O
C     -0.08785121     1.48176860    -0.21229083
C     -0.02099792    -0.02633608    -0.04312735
O     -1.33967435    -0.53354366     0.02846572
C     -1.40991652    -1.94083129     0.16563909
C     -2.89051615    -2.33930683     0.07335183
C     -3.02283559    -3.85918556    -0.00243402
C     -3.68059049    -1.76948460     1.26263126
O     -3.41397961    -1.82589532    -1.15125039
H      0.92011911     1.90314720    -0.26901119
H     -0.62399998     1.74297161    -1.12931505
H     -0.60908218     1.94089119     0.63251139
H      0.51525476    -0.48969973    -0.88779126
H      0.53248664    -0.28944712     0.87329794
H     -0.84746399    -2.42800795    -0.64656814
H     -0.97292259    -2.26012063     1.12558629
H     -2.62333378    -4.33665145     0.89762826
H     -4.07644654    -4.13546874    -0.09982424
H     -2.48906784    -4.24629665    -0.87503772
H     -3.54217014    -0.68703715     1.32769241
H     -4.74563753    -1.97868105     1.13138013
H     -3.35258939    -2.21234325     2.20951949
H     -3.09251817    -0.91735408    -1.20966737
      24
Molecule       5894 -2168.46439175   COCCC(C)(C)C
C      0.14440553     1.38019386     0.00792252
O      0.05672313    -0.02236918     0.00137654
C     -1.27757258    -0.49049829     0.01147716
C     -1.23210349    -2.01511311     0.00295950
C     -2.59195755    -2.75445914     0.01201490
C     -3.42237681    -2.40267933    -1.23720780
C     -2.30094309    -4.26721058     0.00096033
C     -3.39815999    -2.41642445     1.28074734
H      1.20516593     1.64371121    -0.00067830
H     -0.33871201     1.82690049    -0.87645975
H     -0.32193216     1.81753216     0.90589052
H     -1.80140653    -0.11149656     0.90473420
H     -1.81811715    -0.10210370    -0.86767909
H     -0.66206556    -2.32469556    -0.88182242
H     -0.64530124    -2.33399716     0.87336118
H     -2.86151035    -2.60953155    -2.15556554
H     -4.34194998    -2.99745113    -1.26874633
H     -3.71592108    -1.34832646    -1.25435900
H     -1.71685073    -4.56476240     0.87874863
H     -3.23172279    -4.84507810     0.00675225
H     -1.73386619    -4.55509315    -0.89109414
H     -3.69126168    -1.36236809     1.31503545
H     -4.31699116    -3.01164253     1.32349592
H     -2.81973310    -2.63318573     2.18583139
      22
Molecule       5895 -1985.52781127   COCCC(C)(C)O
C      0.08826033     1.36972182    -0.11562687
O      0.04630176    -0.03456238    -0.06575126
C     -1.26867802    -0.53721682     0.06852147
C     -1.18677792    -2.05815032     0.12332286
C     -2.54769764    -2.78302939     0.05366389
C     -2.32452440    -4.30192190     0.05233430
C     -3.47820185    -2.38501586     1.20345434
O     -3.24887608    -2.39990813    -1.13896219
H      1.13522410     1.66450040    -0.22396179
H     -0.48310447     1.76760905    -0.96990079
H     -0.31483280     1.82561694     0.80337623
H     -1.73420391    -0.13103466     0.98164792
H     -1.89445300    -0.22581028    -0.78227765
H     -0.56906937    -2.38792875    -0.72275629
H     -0.65148203    -2.36144487     1.03062140
H     -1.85008489    -4.63765535     0.98004391
H     -3.28042460    -4.82188060    -0.05790907
H     -1.67361726    -4.59942733    -0.77856817
H     -3.73433365    -1.32426467     1.14972206
H     -4.40867790    -2.95665291     1.14577661
H     -3.00761069    -2.58226735     2.17105958
H     -2.72727658    -2.69651649    -1.89289015
      18
Molecule       5896 -1801.35064457   CC#CC(C)(C)C#C
C     -0.02216223     1.48587303    -0.01158115
C      0.00137645     0.03000008    -0.00566274
C      0.02871056    -1.17318252     0.01080971
C      0.04078971    -2.64484176    -0.00039829
C     -1.41321211    -3.17796450     0.10829308
C      0.68408603    -3.14987305    -1.31996950
C      0.82498599    -3.14325526     1.14133317
C      1.45823162    -3.58387191     2.06254155
H      0.54651589     1.89372282     0.83135901
H      0.41540170     1.88803367    -0.93198227
H     -1.04604700     1.86845075     0.06343898
H     -2.00338422    -2.81591977    -0.73804239
H     -1.41166173    -4.27152167     0.10118377
H     -1.88027677    -2.83421795     1.03339334
H      1.70950504    -2.78613587    -1.41125257
H      0.69691485    -4.24327914    -1.33475935
H      0.10616480    -2.78766428    -2.17464786
H      2.02121072    -3.95696675     2.88189685
      17
Molecule       5897 -1719.49140683   CC#CC(C)(C)C#N
C     -0.01410244     1.48136609     0.00660317
C      0.00981700     0.02609003    -0.00301235
C      0.03789521    -1.17672257     0.00068872
C      0.04947567    -2.64479863    -0.02657378
C     -1.39225856    -3.19721189     0.12791750
C      0.67884346    -3.15341772    -1.35051925
C      0.86583943    -3.14217271     1.10231551
N      1.49824271    -3.55683428     1.97594392
H      0.57555254     1.87688174     0.84048813
H      0.40172156     1.89137113    -0.91997553
H     -1.03613744     1.86092597     0.11120486
H     -2.00340869    -2.84029295    -0.70466858
H     -1.38064092    -4.29039433     0.12041653
H     -1.83964432    -2.85497772     1.06294104
H      1.69848361    -2.78019060    -1.46269236
H      0.69856606    -4.24642863    -1.36384376
H      0.07999106    -2.79621046    -2.19187177
      16
Molecule       5898 -1595.42525469   CC#CC(C)(N)C#N
C     -0.00689507     1.48274837     0.01318566
C      0.00512925     0.02756381     0.00326604
C      0.02202747    -1.17651932     0.00737520
C      0.03543128    -2.64944661    -0.04954797
C     -1.39384606    -3.21084908     0.13009938
N      0.58695849    -3.18938413    -1.30942377
C      0.88674236    -3.15785993     1.05314372
N      1.54278921    -3.54946692     1.91917929
H      0.50369975     1.87179027     0.90052693
H      0.49989606     1.88986761    -0.86837370
H     -1.03087661     1.87117720     0.01962332
H     -2.02756113    -2.83411483    -0.67752232
H     -1.36360479    -4.30123180     0.08729146
H     -1.81720979    -2.88899755     1.08289762
H      0.01467031    -2.83785919    -2.07349590
H      1.51845275    -2.80876799    -1.45562148
      16
Molecule       5899 -1614.33462503   CC#CC(C)(O)C#C
C     -0.00390117     1.48679330    -0.01184936
C     -0.00272329     0.03150887    -0.00153537
C     -0.00246266    -1.17234041     0.01022081
C      0.00913891    -2.64573925    -0.00646378
C     -1.42329769    -3.20615442     0.05205125
O      0.55561279    -3.13503402    -1.23648418
C      0.80168644    -3.14209946     1.13601069
C      1.45877329    -3.56326496     2.04965704
H      0.72728790     1.88997267     0.69714522
H      0.24568191     1.87467552    -1.00548964
H     -0.98769685     1.88361555     0.26123003
H     -1.98295741    -2.83808862    -0.81042450
H     -1.38221071    -4.29705575     0.01925346
H     -1.91901362    -2.88802706     0.97068017
H      1.44805278    -2.77918662    -1.31520699
H      2.03959979    -3.93146825     2.85906887
      15
Molecule       5900 -1531.40924870   CC#CC(C)(O)C#N
C      0.00428431     1.48421365     0.00467195
C      0.00470022     0.02961797    -0.00455837
C      0.00412240    -1.17398737    -0.00667939
C      0.01581178    -2.64218672    -0.04062809
C     -1.40454827    -3.22405897     0.05787144
O      0.55985232    -3.13834431    -1.25863175
C      0.83362606    -3.13866388     1.10286971
N      1.47982059    -3.53621449     1.97428231
H      0.82116166     1.87466845     0.62047848
H      0.12556201     1.88345752    -1.00786757
H     -0.93648921     1.87421532     0.40717028
H     -1.98919619    -2.85170807    -0.78527942
H     -1.35146637    -4.31377416     0.01054537
H     -1.87828364    -2.92119223     0.99301339
H      1.40284168    -2.69505235    -1.41034083
      18
Molecule       5901 -1779.72541325   CC#CC(C)(C)C=O
C      0.01238028     1.49491011     0.00686175
C     -0.00787016     0.03917060    -0.00811288
C     -0.03724522    -1.16530365    -0.03128744
C     -0.04724022    -2.63056909    -0.01379609
C     -1.47759358    -3.19118715    -0.07634205
C      0.82076727    -3.18121875    -1.17458326
C      0.64016522    -3.05034618     1.29760182
O      0.16158447    -3.78326665     2.11992946
H      0.90293842     1.88676596    -0.49650311
H     -0.86550342     1.90751507    -0.50227328
H      0.01239274     1.88134325     1.03193207
H     -1.95411477    -2.90408591    -1.01712162
H     -1.45720641    -4.28160336    -0.00459947
H     -2.07945860    -2.81022165     0.75112074
H      1.85436917    -2.83181973    -1.09560957
H      0.81770541    -4.27568008    -1.16540904
H      0.42040216    -2.83721314    -2.13167489
H      1.65467520    -2.61033939     1.42410277
      16
Molecule       5902 -1592.34732075   CC#CC(C)(O)C=O
C      0.04812035     1.39860084     0.12173948
C      0.02705411    -0.05458130     0.05197602
C      0.00130210    -1.25849424    -0.00388265
C      0.00245425    -2.72310250    -0.07148395
C     -1.40964924    -3.29822462    -0.21612764
O      0.87509069    -3.18852676    -1.10410438
C      0.67373882    -3.21370685     1.23187718
O      0.08274289    -3.64308027     2.18291007
H      0.97353300     1.80204576    -0.30293728
H     -0.79246944     1.83581244    -0.42768649
H     -0.01846541     1.74066682     1.16015724
H     -1.89484783    -2.88867604    -1.10575954
H     -1.34743592    -4.38511700    -0.30987824
H     -2.00946114    -3.05484783     0.66308077
H      0.76627071    -2.60686117    -1.86347927
H      1.77927941    -3.11919859     1.19456524
      18
Molecule       5903 -1797.59060783   CC(C)(CC#C)C#C
C      0.05114572     1.56831567     0.00278123
C      0.04500937     0.02442108     0.02161974
C      0.82160452    -0.49540909     1.25070841
C     -1.42759363    -0.50826854     0.04991496
C     -2.18988784    -0.08680936     1.21839273
C     -2.81646403     0.26246334     2.18349138
C      0.67115957    -0.48264085    -1.20345524
C      1.17610943    -0.90286434    -2.21051572
H      1.07650757     1.94620820    -0.02747794
H     -0.47756874     1.95049085    -0.87520217
H     -0.44009517     1.95521548     0.89982609
H      0.34413740    -0.14556897     2.17013192
H      0.84386601    -1.58891294     1.26503408
H      1.85358781    -0.13524951     1.23124185
H     -1.93556306    -0.17243617    -0.86150285
H     -1.40142710    -1.60308020     0.00301849
H     -3.37876273     0.56528350     3.03181581
H      1.62908598    -1.27004314    -3.09805823
      17
Molecule       5904 -1715.67991431   CC(C)(CC#C)C#N
C      0.05108714     1.56487372    -0.00956845
C      0.03332550     0.02223089     0.02563543
C      0.82428470    -0.50459333     1.24141015
C     -1.43718340    -0.51295000     0.04915875
C     -2.18801769    -0.08448020     1.22154864
C     -2.80495527     0.27077885     2.19012463
C      0.65652696    -0.48958933    -1.20612994
N      1.14109099    -0.89365512    -2.17470942
H      1.07769994     1.93803518    -0.04276031
H     -0.48003053     1.94521526    -0.88646744
H     -0.43649270     1.95370669     0.88785446
H      0.35085976    -0.15361934     2.16172211
H      0.84368832    -1.59781275     1.25529516
H      1.85570495    -0.14430004     1.21597468
H     -1.94839013    -0.17676130    -0.86033045
H     -1.41367309    -1.60795460     0.00513570
H     -3.36183372     0.57739142     3.04099743
      17
Molecule       5905 -1715.62657601   CC(C)(C#C)CC#N
C     -0.04260746     1.56453914     0.05470599
C      0.00203969     0.02086939     0.04430817
C      0.72759584    -0.50146611     1.30358278
C     -1.36255624    -0.51311962     0.00243122
C     -2.47947281    -0.95523973    -0.03962753
C      0.73036463    -0.48635068    -1.24395928
C      2.11464213    -0.02837851    -1.34012603
N      3.20814481     0.34056130    -1.40464404
H      0.97217259     1.97297356     0.06404308
H     -0.56521707     1.94789004    -0.82619200
H     -0.56929405     1.92130109     0.94322857
H      0.20883644    -0.16598989     2.20496779
H      0.75544915    -1.59469408     1.31525922
H      1.75451231    -0.12558783     1.33261308
H     -3.46850204    -1.34171463    -0.06742317
H      0.71963214    -1.58079818    -1.26207557
H      0.18455590    -0.14573595    -2.12958838
      16
Molecule       5906 -1632.51796691   CC(C)(CC#N)C#N
C      0.03291280     1.56412848    -0.00212476
C      0.02748249     0.02080543     0.02700971
C      0.80655188    -0.50722375     1.25050245
C     -1.43722456    -0.52483509     0.02933296
C     -2.18923285    -0.09446299     1.20519529
N     -2.77093771     0.25372877     2.14092412
C      0.66141459    -0.48545375    -1.20156154
N      1.15498913    -0.88484001    -2.16713471
H      1.05784600     1.94111017    -0.03171498
H     -0.49723020     1.94521626    -0.87909356
H     -0.45499389     1.95075567     0.89665555
H      0.33123641    -0.15418667     2.16962067
H      0.82692342    -1.60026034     1.26503606
H      1.83749341    -0.14633567     1.23057867
H     -1.96063369    -0.18360134    -0.86960008
H     -1.42449143    -1.61908295    -0.00143947
      16
Molecule       5907 -1592.58326431   CC(N)(CC#C)C#N
C      0.05623316     1.55186060     0.02074518
C      0.04014302     0.01531260     0.03148553
N      0.77102526    -0.45876769     1.20771949
C     -1.41669126    -0.53714366     0.08492859
C     -2.17415310    -0.07772960     1.24001155
C     -2.82389093     0.30100694     2.17671575
C      0.64971298    -0.48480238    -1.22879309
N      1.15290246    -0.90060956    -2.18360480
H      1.08365516     1.92292379    -0.03290734
H     -0.49108701     1.94142673    -0.84115533
H     -0.40723663     1.91483938     0.93973242
H      0.82885279    -1.47324569     1.20739147
H      1.72494653    -0.11020579     1.18902290
H     -1.92977496    -0.24846026    -0.83960191
H     -1.37188608    -1.63331739     0.07941340
H     -3.39298055     0.62939731     3.01099352
      16
Molecule       5908 -1592.93404210   CC(N)(CC#N)C#C
C      0.02570255     1.55362941     0.04433833
C      0.04264017     0.01540942     0.02242660
N      0.74111755    -0.45763999     1.22738219
C     -1.40852190    -0.55217367     0.06450718
C     -2.17061197    -0.10503747     1.22811674
N     -2.79965496     0.25306465     2.12851188
C      0.66819169    -0.46533224    -1.22289288
C      1.19389618    -0.88331778    -2.22068591
H      1.04679666     1.94055649    -0.01572062
H     -0.53418348     1.94805481    -0.80713247
H     -0.43131900     1.90314763     0.97297630
H      0.88919428    -1.46184466     1.16851840
H      1.66571442    -0.03791090     1.26605475
H     -1.94106166    -0.25767530    -0.84513225
H     -1.36673693    -1.64661327     0.06714707
H      1.66539892    -1.24509467    -3.10131589
      15
Molecule       5909 -1509.02410341   CC(N)(CC#N)C#N
C      0.05268111     1.56781276    -0.00343329
C      0.02839506     0.02856959     0.03548492
N      0.79539726    -0.42421748     1.19279715
C     -1.45345445    -0.50047773     0.00183915
C     -2.17490994    -0.10895104     1.20784167
N     -2.70630250     0.21272846     2.18248496
C      0.68106547    -0.50144975    -1.17908102
N      1.15610892    -0.92925682    -2.14093728
H      1.08586980     1.91767473     0.00663582
H     -0.44647872     1.94685597    -0.89817059
H     -0.46258784     1.96279548     0.87704575
H      0.37323162    -0.06170850     2.04327603
H      0.79915565    -1.43766778     1.25855012
H     -1.97797836    -0.11927988    -0.88063051
H     -1.44749007    -1.59292943    -0.07120829
      16
Molecule       5910 -1610.80174672   CC(O)(CC#C)C#C
C      0.09263098     1.58559568     0.00475955
C      0.02382755     0.05461425    -0.00271812
O      0.70675012    -0.36961189     1.17335038
C     -1.45506444    -0.45146479     0.01094784
C     -2.21452566    -0.00453459     1.16966860
C     -2.85098654     0.36385392     2.12007581
C      0.67894906    -0.49344550    -1.20152616
C      1.20286982    -0.98027588    -2.16793936
H      1.13650891     1.90484417     0.00483890
H     -0.40506257     1.99835085    -0.87604607
H     -0.39746794     1.96221158     0.90514634
H      0.80010773    -1.32797748     1.13588817
H     -1.94466792    -0.12427661    -0.91393197
H     -1.43822495    -1.54793437    -0.02440761
H     -3.41115285     0.68631015     2.96246939
H      1.67849051    -1.39598813    -3.02205659
      15
Molecule       5911 -1527.62975917   CC(O)(CC#C)C#N
C      0.09970775     1.58410493    -0.01584018
C      0.01024433     0.05573290    -0.00148798
O      0.71085623    -0.37337861     1.15067461
C     -1.46725076    -0.44515593     0.00561533
C     -2.21388577     0.00303682     1.17146445
C     -2.83686458     0.37155436     2.13015152
C      0.65920705    -0.49959995    -1.21718982
N      1.15632736    -0.96351507    -2.15164367
H      1.14691353     1.89138525     0.00081205
H     -0.37797643     1.99208484    -0.90956134
H     -0.40249644     1.97227296     0.87237627
H      0.67190878    -1.33545719     1.20224923
H     -1.95633658    -0.10819101    -0.91611357
H     -1.46049035    -1.54190722    -0.03759621
H     -3.38927287     0.69363759     2.97821937
      15
Molecule       5912 -1528.63440183   CC(O)(CC#N)C#C
C      0.06570486     1.58242857     0.01393045
C      0.01692755     0.05010385    -0.00260369
O      0.67986998    -0.37600888     1.18130744
C     -1.45675728    -0.47068928    -0.00673664
C     -2.21233681    -0.03190337     1.16309088
N     -2.82122423     0.31899008     2.08001488
C      0.68312832    -0.48854420    -1.19731676
C      1.21992860    -0.96802010    -2.15986502
H      1.10607741     1.91177675     0.01084002
H     -0.44078623     1.99615665    -0.86125024
H     -0.41995704     1.95120490     0.92060687
H      0.86384832    -1.31905539     1.10609634
H     -1.96635583    -0.13256760    -0.91483604
H     -1.44743084    -1.56543197    -0.03476520
H      1.70702864    -1.37646074    -3.01142344
      14
Molecule       5913 -1444.05240050   CC(O)(CC#N)C#N
C      0.07652121     1.57596565    -0.00599917
C      0.00690257     0.04584312     0.00659299
O      0.68557908    -0.37631814     1.17147672
C     -1.46549823    -0.46996966    -0.00637370
C     -2.21585352    -0.01529512     1.16028327
N     -2.81717142     0.34803817     2.07692811
C      0.67116212    -0.50538747    -1.20043608
N      1.18240663    -0.96771406    -2.12768923
H      1.12052752     1.89314318     0.00481434
H     -0.41092030     1.98074673    -0.89573141
H     -0.42064176     1.96058866     0.88726371
H      0.74285839    -1.33910168     1.18062533
H     -1.96901143    -0.13305888    -0.91851248
H     -1.46679516    -1.56536307    -0.02904977
      18
Molecule       5914 -1774.11610611   CC(C)(CC#C)C=O
C      0.21033880     1.65875993     0.27199735
C      0.09782615     0.13474302     0.06372171
C      0.79346536    -0.60654627     1.22357749
C     -1.37867747    -0.30808522    -0.08566138
C     -2.19607168    -0.02581233     1.08739189
C     -2.85905425     0.21275570     2.06191859
C      0.85054542    -0.20840011    -1.21434062
O      0.37826003    -0.73847916    -2.18644290
H      1.25771174     1.97337772     0.32774552
H     -0.26741143     2.20890080    -0.54523342
H     -0.28141886     1.94296286     1.20608463
H      0.30935830    -0.35194173     2.17011539
H      0.73675539    -1.69219276     1.09349793
H      1.84979180    -0.32670393     1.29389443
H     -1.80820564     0.18389303    -0.96581152
H     -1.40540283    -1.38082943    -0.30861838
H     -3.46060083     0.41557718     2.91307875
H      1.92791605     0.08076245    -1.18643271
      17
Molecule       5915 -1692.35915241   CC(C)(CC#N)C=O
C      0.18362250     1.65667675     0.28506422
C      0.09191238     0.13272350     0.06687034
C      0.77365269    -0.61125206     1.23315031
C     -1.37560124    -0.32477851    -0.11422446
C     -2.20147744    -0.04961900     1.05778382
N     -2.83772971     0.17669457     1.99592444
C      0.85884284    -0.20030817    -1.20696438
O      0.39211237    -0.72911260    -2.18179530
H      1.22754965     1.97953885     0.34991026
H     -0.29247588     2.20731458    -0.53254201
H     -0.31353321     1.93440393     1.21884970
H      0.28350296    -0.36040161     2.17817842
H      0.72314578    -1.69657317     1.09944526
H      1.82770400    -0.32730399     1.31424665
H     -1.81388633     0.17185983    -0.98601911
H     -1.40549950    -1.39781081    -0.32982411
H      1.93277878     0.09503100    -1.16965146
      16
Molecule       5916 -1589.19345815   CC(O)(CC#C)C=O
C      0.24263161     1.59004866     0.16613650
C      0.07097221     0.06551889     0.04327477
O      0.65269736    -0.60707433     1.14763192
C     -1.41672465    -0.33617420    -0.13746888
C     -2.20003697    -0.02572944     1.05081139
C     -2.78762495     0.22906907     2.06940470
C      0.87349746    -0.40301431    -1.16913555
O      0.46183118    -0.38237142    -2.29906964
H      1.29668689     1.83781522     0.31859982
H     -0.11510172     2.09808851    -0.73403898
H     -0.32791013     1.95738042     1.02466709
H      0.11267166    -0.40929865     1.92262713
H     -1.81902549     0.16681285    -1.02220242
H     -1.46382326    -1.41261355    -0.33729292
H     -3.34270677     0.45091548     2.94741806
H      1.89674503    -0.75181469    -0.91058029
      15
Molecule       5917 -1506.53163580   CC(O)(CC#N)C=O
C      0.20874331     1.56608954     0.22736626
C      0.07493489     0.04397175     0.05287475
O      0.68633027    -0.65700576     1.11938733
C     -1.40019954    -0.39521746    -0.13715514
C     -2.19968825    -0.06700759     1.03793812
N     -2.78106759     0.20520796     1.99944472
C      0.87346618    -0.35545478    -1.19059985
O      0.41274724    -0.40366380    -2.29945332
H      1.26140851     1.83873186     0.34201165
H     -0.20285926     2.09921582    -0.63421488
H     -0.33179330     1.88908677     1.12337187
H      0.31549150    -0.33683789     1.95002949
H     -1.81804910     0.07888375    -1.02937033
H     -1.43110985    -1.47724788    -0.29735136
H      1.93928681    -0.57662743    -0.96999631
      18
Molecule       5918 -1770.16154143   CC(C)(CC=O)C#C
C      0.24949981     1.57562025     0.10563828
C      0.05385955     0.04352655     0.02110791
C      0.69656791    -0.63861383     1.25017016
C     -1.46596431    -0.32684574    -0.06455869
C     -2.27819373     0.18498586     1.10575852
O     -2.65279024    -0.50110427     2.02310232
C      0.69664170    -0.45327132    -1.19946348
C      1.22124605    -0.86067605    -2.20159786
H      1.31437211     1.82018839     0.07415314
H     -0.23826499     2.08383201    -0.73116273
H     -0.15987149     1.97074907     1.04039778
H      0.21578938    -0.30199117     2.17322392
H      0.59563946    -1.72528895     1.19011429
H      1.76130416    -0.39652079     1.30382576
H     -1.87392437     0.10142849    -0.98758143
H     -1.56897826    -1.41421334    -0.10405869
H     -2.52320340     1.27088627     1.07598213
H      1.68842463    -1.22105125    -3.08464627
      17
Molecule       5919 -1687.82916155   CC(C)(CC=O)C#N
C      0.26865160     1.55997236     0.12154806
C      0.04429520     0.03331803     0.02508880
C      0.70709263    -0.68831280     1.21893311
C     -1.48046305    -0.31115873    -0.05707342
C     -2.26582012     0.27063501     1.10532913
O     -2.36205552    -0.26034139     2.18238565
C      0.66130106    -0.45092397    -1.22111863
N      1.14299511    -0.82898135    -2.20157249
H      1.33596653     1.79149879     0.08771392
H     -0.22061374     2.08795799    -0.70162234
H     -0.12995152     1.93914616     1.06726013
H      0.22222370    -0.39160524     2.15138159
H      0.61775462    -1.77289227     1.11854149
H      1.76885006    -0.43442146     1.27456620
H     -1.88483890     0.07699388    -0.99713085
H     -1.59830628    -1.39833260    -0.04442450
H     -2.75869379     1.24839325     0.90857684
      17
Molecule       5920 -1666.98204197   CC(C)(NC=O)C#C
C      0.05451601     1.57769908     0.00711856
C      0.04991560     0.03213191     0.03227959
C      0.82901641    -0.49366543     1.25945942
N     -1.34259247    -0.47441688     0.05564895
C     -2.25162531    -0.22445765     1.03130044
O     -2.06720197     0.44653993     2.02718713
C      0.66038737    -0.48375431    -1.19854645
C      1.15720787    -0.90780845    -2.20711008
H      1.08273436     1.94588337    -0.03513369
H     -0.48306360     1.94497586    -0.87037333
H     -0.42965546     1.95432612     0.90918512
H      0.35095692    -0.13333055     2.17138752
H      0.83728328    -1.58626824     1.26461838
H      1.86184485    -0.13781258     1.22464278
H     -1.62946739    -1.05030434    -0.71955259
H     -3.22020716    -0.71863159     0.81294309
H      1.60564253    -1.27782210    -3.09617934
      16
Molecule       5921 -1583.51512497   CC(C)(NC=O)C#N
C      0.05224816     1.57179451    -0.00847272
C      0.02995850     0.02724603     0.03663948
C      0.82868988    -0.50543535     1.24760268
N     -1.35725836    -0.47896319     0.05705079
C     -2.25428752    -0.21665180     1.04544360
O     -2.04440252     0.45779751     2.03200970
C      0.63586480    -0.49563591    -1.20260403
N      1.10850011    -0.90609964    -2.17358296
H      1.08298469     1.93031918    -0.06364358
H     -0.49385587     1.93762728    -0.88096891
H     -0.41828152     1.95489726     0.89756414
H      0.36367386    -0.13710677     2.16256762
H      0.82764783    -1.59778438     1.25684416
H      1.86270206    -0.15567509     1.19773428
H     -1.65842921    -1.05623639    -0.71220484
H     -3.22883717    -0.70329659     0.84325134
      17
Molecule       5922 -1645.52686572   CC(C)(OC=N)C#C
C      0.00312422     1.56977747     0.01074300
C      0.01094220     0.03045945     0.05314898
C      0.78290819    -0.51202700     1.27018727
O     -1.34509988    -0.49239856     0.02858324
C     -2.18272210    -0.19372313     1.03951131
N     -3.36290826    -0.64463604     1.02216769
C      0.62197140    -0.48481548    -1.17695357
C      1.16504661    -0.88275227    -2.17075507
H      1.02440233     1.94062640    -0.10553847
H     -0.59325398     1.91592209    -0.83605853
H     -0.40892477     1.98962674     0.93248633
H      0.37902997    -0.11425090     2.20524396
H      0.72461057    -1.60228565     1.29230660
H      1.83334550    -0.21899395     1.20110886
H     -1.75268442     0.43969888     1.82307766
H     -3.86322037    -0.33079521     1.85138494
H      1.63143931    -1.24321209    -3.05446111
      16
Molecule       5923 -1561.61190695   CC(C)(OC=N)C#N
C      0.01268728     1.57332930     0.00563225
C      0.00651441     0.03540493     0.06483266
C      0.79523420    -0.51290519     1.26737362
O     -1.33473352    -0.49222947     0.02426497
C     -2.18311487    -0.19722260     1.03551323
N     -3.35780655    -0.65319281     1.00219345
C      0.62321894    -0.48316519    -1.17506962
N      1.15627593    -0.85921166    -2.12739986
H      1.03528187     1.93803397    -0.11799857
H     -0.58869269     1.91882515    -0.83774914
H     -0.39095999     1.99591169     0.92905630
H      0.39950305    -0.11078715     2.20327419
H      0.73206765    -1.60272801     1.29213854
H      1.84570603    -0.22258304     1.18852396
H     -1.75716330     0.43450471     1.82187858
H     -3.87392190    -0.34927465     1.82519702
      16
Molecule       5924 -1595.64049044   CC(C)(OC=O)C#C
C      0.00761462     1.57495612     0.01507374
C      0.01842294     0.03694117     0.05932405
C      0.78627747    -0.50943713     1.27563557
O     -1.35023839    -0.48465628     0.04255020
C     -2.19246838    -0.19064512     1.04836243
O     -3.31722047    -0.59599114     1.07326051
C      0.61726364    -0.48407966    -1.17220949
C      1.14852214    -0.88861299    -2.16967007
H      1.02783711     1.94447823    -0.11400913
H     -0.59685935     1.92041613    -0.82626527
H     -0.39340535     1.99638043     0.94071063
H      0.39054188    -0.10353425     2.21044557
H      0.71822329    -1.59904850     1.30193268
H      1.83941308    -0.22785673     1.20027729
H     -1.75684337     0.44863382     1.83546038
H      1.60563347    -1.25403599    -3.05634474
      15
Molecule       5925 -1511.12437761   CC(C)(OC=O)C#N
C      0.01496907     1.57634515     0.00697242
C      0.00968799     0.03965489     0.06948035
C      0.79592139    -0.51298074     1.27023288
O     -1.34440671    -0.48510022     0.03908690
C     -2.19573775    -0.19323490     1.04701427
O     -3.31573003    -0.60356741     1.06117087
C      0.61137056    -0.48633971    -1.17267857
N      1.12979269    -0.87127530    -2.12956938
H      1.03686102     1.93779978    -0.13122580
H     -0.59507491     1.92109768    -0.83048524
H     -0.37552116     2.00217768     0.93433804
H      0.41036633    -0.10242046     2.20652170
H      0.72233718    -1.60205112     1.29929280
H      1.84900692    -0.23470854     1.18314836
H     -1.76262630     0.44574567     1.83478066
      16
Molecule       5926 -1585.44973666   CC(O)(CC=O)C#C
C      0.15943827     1.59802693    -0.00902312
C      0.02458216     0.06916064    -0.03057973
O      0.64697298    -0.39429232     1.17391328
C     -1.46784221    -0.36427360    -0.05459040
C     -2.24622559     0.12482319     1.15113406
O     -3.34217658     0.62137615     1.08900543
C      0.70571493    -0.49446188    -1.20384320
C      1.25523807    -0.99213080    -2.15016932
H      1.21483794     1.87626007    -0.00912892
H     -0.32735084     2.03973853    -0.88146662
H     -0.30661335     1.99744881     0.89625109
H      0.82554303    -1.33566868     1.07154466
H     -1.96535035    -0.02309201    -0.96592701
H     -1.50027771    -1.46269719    -0.04653141
H     -1.73143423    -0.02543988     2.12313786
H      1.74818753    -1.42005157    -2.98841034
      15
Molecule       5927 -1501.52662028   CC(O)(CC=O)C#N
C      0.17239115     1.59340513    -0.02587434
C      0.02021172     0.06764585    -0.02167566
O      0.66282495    -0.39341624     1.16138538
C     -1.46911544    -0.36432403    -0.05144377
C     -2.24805688     0.14241040     1.15062777
O     -3.33866059     0.64502187     1.07454769
C      0.69664952    -0.50593054    -1.20961703
N      1.21733659    -0.98863402    -2.12142543
H      1.23018456     1.86174002    -0.01742464
H     -0.30168860     2.02628989    -0.90935040
H     -0.30037853     2.00612710     0.86911201
H      0.71911024    -1.35574674     1.13149916
H     -1.96174325    -0.02519386    -0.96614947
H     -1.51141857    -1.46255572    -0.03730675
H     -1.74024908    -0.00228989     2.12686408
      18
Molecule       5928 -1746.47117645   CC(C)(CC=O)C=O
C      0.28230714     1.61362753     0.09696235
C      0.02829192     0.10356377     0.02112911
C      0.64687401    -0.63604798     1.22614374
C     -1.49413922    -0.23369494    -0.09563116
C     -2.28706862     0.27631230     1.08984253
O     -2.55852468    -0.38999516     2.05634794
C      0.66839400    -0.47722371    -1.23742917
O      1.28926603     0.14901469    -2.05475164
H      1.35404764     1.81923025     0.04228798
H     -0.19162082     2.13852777    -0.73721748
H     -0.09770716     2.03234998     1.03346280
H      0.14421565    -0.35647871     2.15532410
H      0.55475685    -1.72208173     1.11816798
H      1.70909607    -0.39110155     1.32132193
H     -1.89265136     0.22188213    -1.01047273
H     -1.62681935    -1.31909159    -0.15025334
H     -2.60353927     1.34106911     1.02618351
H      0.51486520    -1.57680797    -1.34995344
      17
Molecule       5929 -1642.10066402   CC(C)(NC=O)C=O
C     -0.01871244     1.64290313    -0.04926868
C     -0.03562502     0.10997105    -0.02123242
C      0.82022862    -0.44294665     1.14493678
N     -1.40457655    -0.42114228     0.05359091
C     -2.26575677    -0.22462743     1.08807169
O     -2.01796842     0.36984561     2.11623094
C      0.58101825    -0.46926889    -1.29580333
O      1.39181019     0.09104254    -1.98043429
H      1.00304387     2.00011632    -0.19266660
H     -0.62868305     2.01951251    -0.87511685
H     -0.41622560     2.03098829     0.88964026
H      0.38065531    -0.12821873     2.09183452
H      0.85425639    -1.53686180     1.12237476
H      1.84050791    -0.05814735     1.06915113
H     -1.77940208    -0.88432423    -0.76111632
H     -3.25279720    -0.68733871     0.88471799
H      0.24454953    -1.50944686    -1.52936616
      17
Molecule       5930 -1624.00078089   CC(C)(OC=N)C=O
C     -0.09547652     1.64023114    -0.00586029
C     -0.05294936     0.10518857     0.01739783
C      0.82230113    -0.44080846     1.15153197
O     -1.37670628    -0.46444371     0.02749669
C     -2.18421482    -0.24946292     1.08434015
N     -3.34669968    -0.74209702     1.08704431
C      0.51396186    -0.37519317    -1.32656063
O      1.64987441    -0.18042489    -1.66666621
H      0.90868059     2.02363528    -0.20269330
H     -0.76723709     1.99474438    -0.79264970
H     -0.43859344     2.04247962     0.95149942
H      0.52962456    -0.02707061     2.12045658
H      0.74994592    -1.53077672     1.19969791
H      1.86224976    -0.16826098     0.95702923
H     -1.74003844     0.35787256     1.88061884
H     -3.82620531    -0.49260311     1.94964941
H     -0.22366183    -0.90996326    -1.96066869
      16
Molecule       5931 -1573.65193114   CC(C)(OC=O)C=O
C     -0.08647007     1.64660669     0.01696682
C     -0.05293397     0.11646267     0.01668648
C      0.82211520    -0.46195747     1.13845279
O     -1.38339514    -0.46176165     0.04052231
C     -2.20549332    -0.22418701     1.07937079
O     -3.30558750    -0.68704620     1.13705689
C      0.51102814    -0.38559180    -1.32085818
O      1.52712514     0.03613210    -1.80285878
H      0.90062555     2.01675904    -0.26958962
H     -0.81789030     2.01348343    -0.70818413
H     -0.33668377     2.04624210     1.00314133
H      0.48740534    -0.11506770     2.11999132
H      0.79263667    -1.55521025     1.12766495
H      1.85545388    -0.13801908     0.99110171
H     -1.77123533     0.42913347     1.85551127
H     -0.09364074    -1.18817554    -1.79239307
      16
Molecule       5932 -1561.45753962   CC(O)(CC=O)C=O
C      0.31186292     1.62348312     0.20977272
C      0.05855493     0.12515702     0.03264636
O      0.60717280    -0.50220094     1.19805369
C     -1.43200768    -0.20755341    -0.15223598
C     -2.27763745     0.19937844     1.03594892
O     -3.28245987     0.85888834     0.95849050
C      0.88505186    -0.38110906    -1.15647588
O      0.44118399    -0.91825282    -2.13604162
H      1.38487504     1.82091493     0.28463036
H     -0.09679178     2.18935545    -0.63155715
H     -0.16101408     1.97509106     1.13096777
H      0.47067859    -1.45444977     1.12628129
H     -1.82657497     0.26351218    -1.05513830
H     -1.53051485    -1.29443389    -0.28725448
H     -1.90464495    -0.16745476     2.01675354
H      1.97900573    -0.24045915    -1.00314233
      20
Molecule       5933 -1898.58762936   CC#CC(C)(C)CO
C      0.00394549     1.45719190     0.03652895
C      0.01050651     0.00074866     0.01725211
C      0.01236746    -1.20379341    -0.00389998
C      0.01886627    -2.67094327    -0.02348134
C     -1.42622928    -3.20614447     0.09573254
C      0.66265306    -3.17780875    -1.33404599
C      0.85320399    -3.15055540     1.18596673
O      0.87334233    -4.57031937     1.18725106
H      0.57858780     1.84742277     0.88403655
H      0.44367019     1.87066999    -0.87801806
H     -1.01522596     1.85088412     0.12027962
H     -2.02478934    -2.88588283    -0.76135302
H     -1.41660976    -4.29782848     0.13532404
H     -1.90582479    -2.82928536     1.00404353
H      1.67581668    -2.78070073    -1.44748432
H      0.71624139    -4.26889635    -1.32455034
H      0.07439614    -2.85740686    -2.19818356
H      1.86922887    -2.73628067     1.10478696
H      0.40232436    -2.75617945     2.10884018
H      1.39303957    -4.86309908     1.94071741
      18
Molecule       5934 -1715.67301171   CC#CC(C)(O)CO
C      0.02933290     1.46844232    -0.01638591
C      0.03544753     0.01300388     0.01282075
C      0.04375440    -1.19151220     0.03735636
C      0.05631664    -2.65791367     0.06658074
C     -1.35782308    -3.22996654    -0.11782668
O      0.93904896    -3.18359488    -0.94145027
C      0.69309157    -3.15798392     1.38384192
O      0.81653037    -4.56271850     1.39229707
H      0.90002186     1.85698193    -0.55588196
H     -0.86889785     1.85555986    -0.50976867
H      0.05660057     1.88342232     0.99712262
H     -1.75020159    -2.97042030    -1.10620068
H     -1.32238625    -4.31634386    -0.01408086
H     -2.04054838    -2.82161436     0.63262728
H      0.60852838    -2.90419023    -1.80128957
H      1.66643385    -2.66068451     1.50102364
H      0.05847423    -2.87818663     2.22900136
H      1.27782130    -4.78835768     0.57497326
      22
Molecule       5935 -2085.52521022   CCC(C)(C)C#CC
C      0.13967536     1.53696778    -0.06349004
C     -0.03079996     0.01407826    -0.06587746
C     -1.49307918    -0.51612982     0.03065472
C     -2.16282170    -0.05920539     1.34748993
C     -2.33769819    -0.03567616    -1.17233040
C     -1.43646032    -1.98453655     0.01301674
C     -1.38199488    -3.18804811    -0.00199352
C     -1.31984728    -4.64336859    -0.01987566
H      1.20146595     1.79342892    -0.13479010
H     -0.36623814     2.01006395    -0.91055658
H     -0.24376787     1.99358827     0.85398439
H      0.41449585    -0.39878732    -0.97851227
H      0.53575345    -0.41509894     0.76867257
H     -2.27084996     1.02928375     1.37523448
H     -3.15920130    -0.49995225     1.44201712
H     -1.57266414    -0.37084841     2.21443156
H     -1.87334160    -0.33038629    -2.11811808
H     -3.33814916    -0.47588007    -1.13650608
H     -2.44712336     1.05300002    -1.16465129
H     -1.88348529    -5.05712476    -0.86369009
H     -0.28682419    -4.99824765    -0.10824504
H     -1.73810646    -5.07254790     0.89760390
      20
Molecule       5936 -1901.35494612   CCC(C)(O)C#CC
C     -0.20390527     1.53426192     0.00097038
C      0.02410890     0.02090840     0.01647434
C      0.83023778    -0.49202213     1.23971656
C      2.23481628     0.12308115     1.31298119
O      0.18219463    -0.09602308     2.45905180
C      0.91755056    -1.95940838     1.17067766
C      0.94981216    -3.16256222     1.11377926
C      1.00443047    -4.61638610     1.05285846
H      0.72555173     2.08718680    -0.16450920
H     -0.89521046     1.80788626    -0.80184012
H     -0.63032062     1.86669376     0.95100677
H     -0.94286942    -0.49749090     0.02379323
H      0.53567612    -0.30395039    -0.89694184
H      2.16196432     1.20330915     1.45913045
H      2.78062380    -0.30323910     2.15707142
H      2.79202715    -0.07770097     0.39443989
H     -0.61200919    -0.63382496     2.54869420
H      0.83137728    -5.06095886     2.03916208
H      0.24810548    -5.01837650     0.36972645
H      1.98391459    -4.96110646     0.70337752
      20
Molecule       5937 -1891.50116493   COC(C)(C)C#CC
C      0.09995314     1.38262741     0.10632190
O     -0.02176769    -0.02246387     0.08887764
C     -1.34818998    -0.57183777     0.00373748
C     -2.19976507    -0.17383740     1.22720882
C     -2.04497677    -0.15485937    -1.30816047
C     -1.15143112    -2.02815738     0.00484838
C     -1.02974255    -3.22535305     0.00331769
C     -0.86281318    -4.67167057     0.00267144
H      1.17087414     1.59131253     0.17373821
H     -0.28457832     1.85761246    -0.80703248
H     -0.39412589     1.84503400     0.97220844
H     -2.42516341     0.89655542     1.22318511
H     -3.14755505    -0.71783329     1.21469599
H     -1.66806391    -0.42254513     2.14877603
H     -1.40486273    -0.39017531    -2.16181884
H     -2.98669390    -0.69821310    -1.41918592
H     -2.27027482     0.91553604    -1.31557116
H     -1.37881209    -5.13432349     0.85127186
H     -1.26198753    -5.12007609    -0.91385276
H      0.19603273    -4.94457653     0.07056241
      20
Molecule       5938 -1891.97744461   CC(C)(CO)CC#C
C     -0.05726226     1.56965451     0.08132364
C     -0.00073152     0.03332489     0.06572429
C      0.71122633    -0.48841735     1.32454462
C     -1.42706087    -0.53711355     0.00302681
O     -2.14593221    -0.11235776     1.15067582
C      0.73257284    -0.46539610    -1.21313832
C      2.11541796    -0.01886821    -1.32860460
C      3.25581477     0.35097367    -1.42101256
H      0.94988136     1.99368770     0.11530178
H     -0.55453067     1.95452588    -0.81673546
H     -0.61688186     1.91973412     0.95138246
H      0.16836264    -0.18262211     2.22149478
H      0.76628797    -1.58334546     1.32051349
H      1.73207424    -0.10105521     1.38041577
H     -1.91899254    -0.18785270    -0.92004205
H     -1.37763203    -1.63771715    -0.04435016
H     -3.03459474    -0.47516562     1.10187584
H      0.71116535    -1.56357375    -1.23381089
H      0.17621280    -0.13072332    -2.09932825
H      4.26335873     0.67394222    -1.50878292
      19
Molecule       5939 -1810.57628878   CC(C)(CO)CC#N
C     -0.04172061     1.56542038     0.06286621
C      0.00126637     0.02836731     0.05679089
C      0.72609400    -0.49434477     1.30813069
C     -1.43025297    -0.53398798     0.00939045
O     -2.12700994    -0.09779303     1.16317110
C      0.71232954    -0.48305192    -1.22747195
C      2.09858965    -0.03665366    -1.34331544
N      3.19450518     0.32102480    -1.42677250
H      0.96761103     1.98541996     0.09534821
H     -0.53984997     1.95068182    -0.83423889
H     -0.59590528     1.92109352     0.93365305
H      0.18999700    -0.18585001     2.20776168
H      0.77917118    -1.58911737     1.30603549
H      1.74754742    -0.10680835     1.35971087
H     -1.92932849    -0.18435844    -0.90968673
H     -1.38836971    -1.63508720    -0.03438289
H     -3.02183247    -0.44703302     1.12889733
H      0.70588314    -1.57969750    -1.25018766
H      0.17069371    -0.14300627    -2.11864579
      18
Molecule       5940 -1711.64000835   CC(O)(CO)CC#C
C     -0.11262655     1.58884280     0.01020732
C     -0.08053916     0.05854105    -0.04697045
O      0.51278950    -0.47620382     1.13820704
C     -1.50092590    -0.52948158    -0.03899537
O     -2.19534782    -0.19338127     1.14219624
C      0.68969698    -0.45662502    -1.29207043
C      2.10419475    -0.10866443    -1.24075890
C      3.26604135     0.18538992    -1.13544622
H      0.89948732     1.99454166     0.10080941
H     -0.56273688     2.00721803    -0.89626379
H     -0.70665021     1.90818611     0.86843424
H      1.42584112    -0.16765527     1.17596623
H     -2.07878892    -0.12951622    -0.87859821
H     -1.42817180    -1.62200244    -0.16264009
H     -1.60142583    -0.42743751     1.86639129
H      0.58778027    -1.54755681    -1.33868203
H      0.23406959    -0.05021982    -2.20334052
H      4.29576417     0.43914785    -1.07785070
      17
Molecule       5941 -1627.25378998   CC(O)(CO)CC#N
C      0.02308857     1.55223299     0.06552973
C     -0.00558760     0.01895986     0.00434411
O      0.63507211    -0.54535802     1.13793958
C     -1.45290822    -0.50008343    -0.04681390
O     -2.04401710    -0.15226392     1.19933266
C      0.75529550    -0.52430152    -1.22380152
C      2.13752246    -0.05729013    -1.29989362
N      3.22776551     0.31593250    -1.38107478
H      1.05092299     1.90196790     0.18285986
H     -0.39756823     1.99629232    -0.84323543
H     -0.56768581     1.89831340     0.91689961
H      0.01912580    -0.42894250     1.87280307
H     -1.99846428    -0.04722886    -0.88821991
H     -1.43913032    -1.59057627    -0.18415286
H     -2.85371780    -0.65705954     1.31236578
H      0.76228911    -1.61822503    -1.17777099
H      0.23875063    -0.23058570    -2.14440116
      22
Molecule       5942 -2079.49107916   CCC(C)(C)CC#C
C     -0.12634581     1.52678315    -0.17217788
C      0.02331128     0.01582162     0.03662037
C      0.78127078    -0.43621786     1.31008327
C      2.22950367     0.08226412     1.30159083
C      0.05817506     0.04362424     2.58018528
C      0.79223011    -1.99645063     1.28155639
C      1.46686056    -2.63039333     2.40792982
C      2.02454888    -3.14866907     3.33912603
H      0.84317554     2.02715906    -0.25399082
H     -0.67550353     1.72691430    -1.09768647
H     -0.68001664     2.00043676     0.64400241
H     -0.97694625    -0.43801069     0.05272735
H      0.53404497    -0.41127724    -0.83715553
H      2.26202256     1.17343936     1.36849148
H      2.78938590    -0.32148511     2.14988549
H      2.75053270    -0.21390824     0.38372547
H     -0.98894466    -0.28067421     2.58588711
H      0.53925274    -0.36132457     3.47498492
H      0.07184763     1.13448032     2.65795160
H     -0.24457352    -2.35619775     1.23952876
H      1.26747033    -2.32929870     0.34908415
H      2.51507801    -3.61437501     4.15732574
      21
Molecule       5943 -1998.25307579   CCC(C)(C)CC#N
C      0.16941818     1.53929204     0.00862477
C     -0.03864741     0.02113814     0.00246116
C     -1.50771361    -0.47245036     0.01398358
C     -2.23965338    -0.00719675     1.28470795
C     -2.26397599     0.00632411    -1.23732442
C     -1.43550096    -2.02968700     0.00493742
C     -2.74093122    -2.68633156     0.01400033
N     -3.77986948    -3.19334658     0.02057552
H      1.23896167     1.77058729    -0.00034586
H     -0.27489863     2.01765384    -0.86908717
H     -0.25800463     2.00816819     0.89974205
H      0.45915613    -0.39911478    -0.88187687
H      0.47608670    -0.40856127     0.87244980
H     -2.34094913     1.08113589     1.30406506
H     -3.24601919    -0.43345056     1.33560757
H     -1.69883156    -0.31059195     2.18831242
H     -1.74068190    -0.28724855    -2.15439468
H     -3.27115814    -0.41951748    -1.27340223
H     -2.36557100     1.09478490    -1.24301610
H     -0.88864546    -2.37056569    -0.88231684
H     -0.87181597    -2.38002286     0.87785005
      20
Molecule       5944 -1895.64649248   CCC(C)(O)CC#C
C     -0.20092790     1.52749605    -0.06439454
C      0.03862015     0.01735495     0.00612945
C      0.81735866    -0.45243220     1.25574759
C      2.21060369     0.17239629     1.34202177
O      0.14238103    -0.03965092     2.44356379
C      0.91331810    -2.00567104     1.21188562
C      1.55059211    -2.60555575     2.37625007
C      2.07726629    -3.10899457     3.33217447
H      0.72904380     2.08001685    -0.22769100
H     -0.87796547     1.77279747    -0.88812201
H     -0.64605587     1.88754691     0.86700588
H     -0.93126853    -0.50108017     0.00217011
H      0.56603977    -0.32434256    -0.89348501
H      2.13447808     1.25375099     1.47373075
H      2.75193900    -0.23877257     2.19680330
H      2.78416524    -0.03054014     0.43244886
H     -0.71613569    -0.47641486     2.47050174
H     -0.10271499    -2.41192675     1.10527291
H      1.45075515    -2.30286016     0.30231055
H      2.54030681    -3.54989800     4.17973399
      19
Molecule       5945 -1814.06022136   CCC(C)(O)CC#N
C      0.11437096     1.54079431    -0.10427645
C     -0.02124809     0.02213834     0.03209761
C     -1.47816511    -0.48959853     0.07165999
C     -2.27120479     0.08319637     1.24743973
O     -2.18604998    -0.08827266    -1.09711709
C     -1.43721955    -2.04476694     0.14736347
C     -2.75863169    -2.66486907     0.10330472
N     -3.80046819    -3.16371251     0.07641662
H      1.15874488     1.81863011    -0.27286325
H     -0.47939419     1.90663603    -0.94619389
H     -0.22348353     2.06152472     0.79619567
H      0.48158392    -0.46284679    -0.81747691
H      0.50445771    -0.32489942     0.93037311
H     -2.36374856     1.16614709     1.14699697
H     -3.27782609    -0.34118002     1.26726627
H     -1.77663660    -0.14065353     2.19733825
H     -1.70636293    -0.40251701    -1.87190028
H     -0.84446916    -2.43375732    -0.68990860
H     -0.92912168    -2.36338346     1.06447125
      20
Molecule       5946 -1887.94757880   COC(C)(C)CC#C
C     -0.00874441     1.39152236    -0.11904845
O      0.00802242    -0.00664739     0.05457889
C      0.70938144    -0.53404930     1.18456249
C      2.16340960    -0.04724621     1.24640961
C     -0.03671026    -0.20220152     2.48707426
C      0.65058334    -2.06657126     0.95685141
C      1.36685096    -2.53154778    -0.22393061
C      1.96420518    -2.93368446    -1.18627844
H      0.98726723     1.80391031    -0.33079183
H     -0.64987827     1.58501379    -0.98299602
H     -0.42857516     1.92583259     0.74542843
H      2.21904765     1.02220491     1.46767236
H      2.70252827    -0.57450480     2.03964608
H      2.67268646    -0.24061344     0.29940574
H     -1.07808454    -0.53168692     2.42435646
H      0.43461586    -0.69771780     3.34152235
H     -0.02831162     0.87263868     2.68845076
H      1.04511367    -2.56983056     1.84772092
H     -0.40623553    -2.34620543     0.87429068
H      2.48323197    -3.28525961    -2.04300141
      19
Molecule       5947 -1806.84825503   COC(C)(C)CC#N
C      0.10697780     1.36823400     0.09798334
O     -0.04978886    -0.02934759    -0.02456947
C     -1.37467774    -0.56112245     0.00683133
C     -2.15370727    -0.12361076     1.25481708
C     -2.13969598    -0.20403308    -1.27732680
C     -1.12882771    -2.09094256     0.02094668
C     -0.43326076    -2.55516721     1.21917500
N      0.09882738    -2.93410267     2.17219345
H      1.17491944     1.56538918    -0.02117314
H     -0.43544489     1.92659003    -0.67782574
H     -0.20575462     1.74182069     1.08174141
H     -2.38238740     0.94489316     1.22536556
H     -3.10557443    -0.66030887     1.31394022
H     -1.58215955    -0.33537351     2.16211273
H     -1.56519176    -0.50089420    -2.15960303
H     -3.11081865    -0.70766173    -1.30590880
H     -2.32836179     0.87107435    -1.33649357
H     -2.08161343    -2.62374319    -0.06156184
H     -0.52522493    -2.35124822    -0.85436415
      20
Molecule       5948 -1865.42814649   CC(C)(CO)CC=O
C     -0.03295330     1.55417543     0.08134030
C      0.00968361     0.01413108     0.09538234
C      0.66357810    -0.49001049     1.39481854
C     -1.42829448    -0.52915139     0.00296866
O     -2.17193773    -0.05949293     1.11664533
C      0.77175093    -0.54264371    -1.13925370
C      2.22770264    -0.14112450    -1.20836811
O      3.15076187    -0.91495101    -1.16866653
H      0.95727947     1.98994379     0.24221483
H     -0.41731450     1.93139207    -0.87338612
H     -0.69271768     1.91333661     0.87401777
H      0.07413660    -0.17838724     2.25964680
H      0.72883500    -1.58351899     1.40343702
H      1.67904383    -0.09763600     1.50825644
H     -1.88302289    -0.19400978    -0.94388293
H     -1.39830459    -1.63031913    -0.01480650
H     -3.05999515    -0.42297443     1.06334660
H      0.73257331    -1.63676779    -1.15160546
H      0.28585306    -0.16938444    -2.05294398
H      2.41232934     0.95175771    -1.31339317
      19
Molecule       5949 -1762.22793922   CC(C)(CO)NC=O
C     -0.05392016     1.58086805     0.09137928
C      0.00312708     0.04403746     0.08211278
C      0.71537491    -0.48533567     1.33823307
C     -1.42036074    -0.53728136    -0.00401229
O     -2.14645683    -0.12423354     1.13615032
N      0.68736078    -0.43523610    -1.13472053
C      1.97148305    -0.16441346    -1.48059610
O      2.75603894     0.51557351    -0.85074713
H      0.95499760     1.99322198     0.12996229
H     -0.54700079     1.95194313    -0.81316056
H     -0.62182123     1.92347694     0.95895853
H      0.16551354    -0.18009283     2.23101157
H      0.76419756    -1.57910279     1.31969453
H      1.73220610    -0.09357493     1.38498058
H     -1.89628297    -0.17986614    -0.93271048
H     -1.35417539    -1.63720920    -0.05882456
H     -3.03820178    -0.47731888     1.07434545
H      0.16838796    -1.02518945    -1.76710475
H      2.24036533    -0.65026952    -2.44203400
      19
Molecule       5950 -1744.96138867   CC(C)(CO)OC=N
C     -0.01868497     1.58834218     0.06813403
C      0.04426718     0.05812712     0.07889175
C      0.75545607    -0.48699469     1.32092493
C     -1.37136924    -0.53192966    -0.02391337
O     -2.10863719    -0.11990572     1.11478021
O      0.65344573    -0.44838397    -1.13628902
C      1.93040766    -0.13996347    -1.41536371
N      2.46364904    -0.58065231    -2.47401926
H      0.96757836     2.04132115     0.20200445
H     -0.43749395     1.94192267    -0.87859866
H     -0.66382298     1.92798372     0.88147022
H      0.15532471    -0.26513901     2.20618909
H      0.87216531    -1.57190273     1.24298486
H      1.74434542    -0.04054718     1.45739215
H     -1.82843264    -0.17656269    -0.95829353
H     -1.28765464    -1.62631726    -0.08356980
H     -2.99367712    -0.48844510     1.05057529
H      2.42066280     0.49492047    -0.66911540
H      3.42665452    -0.25574786    -2.53265814
      18
Molecule       5951 -1695.10701637   CC(C)(CO)OC=O
C     -0.01870853     1.59042670     0.06891611
C      0.04262435     0.06125747     0.08528225
C      0.75639484    -0.48643974     1.32338544
C     -1.37177511    -0.53067972    -0.02100707
O     -2.10845944    -0.11764429     1.11668541
O      0.65780427    -0.44794456    -1.13740663
C      1.93209872    -0.14636005    -1.42705107
O      2.47327461    -0.54331880    -2.41815541
H      0.96583022     2.04392923     0.21122995
H     -0.43048917     1.94256973    -0.88140963
H     -0.67189397     1.93019851     0.87579513
H      0.15166907    -0.27348258     2.20774337
H      0.87942203    -1.57029324     1.24086532
H      1.74153166    -0.03395412     1.46488083
H     -1.82829075    -0.17593700    -0.95598684
H     -1.28760717    -1.62515053    -0.07985911
H     -2.99372335    -0.48619503     1.05452710
H      2.42623556     0.49307184    -0.67547371
      18
Molecule       5952 -1684.37095687   CC(O)(CO)CC=O
C      0.02600483     1.52557366    -0.07741720
C     -0.01713806    -0.00799694     0.02355930
O      0.56650653    -0.44249011     1.25018541
C     -1.46790475    -0.51163414    -0.02079384
O     -2.10541516    -0.01388441     1.15219539
C      0.79635840    -0.67267985    -1.10023911
C      2.25969844    -0.27887559    -1.08670139
O      2.87091411     0.08768405    -2.05870258
H      1.04978818     1.88523392     0.05519556
H     -0.33654236     1.86923977    -1.05186466
H     -0.60181420     1.97093199     0.69820930
H     -0.08762354    -0.24716807     1.93353263
H     -1.97281417    -0.15713630    -0.93130912
H     -1.46382488    -1.61044190    -0.02738636
H     -2.93490951    -0.48220274     1.27766912
H      0.75601946    -1.76018898    -0.94819513
H      0.38156297    -0.44088390    -2.08512585
H      2.74926586    -0.36916279    -0.09476638
      22
Molecule       5953 -2052.42659576   CCC(C)(C)CC=O
C     -0.14352045     1.53154524     0.18378400
C     -0.00461178     0.02317230    -0.05220677
C      0.79253564    -0.41429832    -1.30852996
C      0.06520569     0.03318012    -2.59168816
C      2.21675891     0.17014796    -1.28418120
C      0.87740656    -1.97328662    -1.25516868
C      1.50572172    -2.59453190    -2.48144961
O      2.66628158    -2.91192010    -2.56683534
H      0.82747619     2.01485640     0.32602466
H     -0.65056337     2.03516639    -0.64490097
H     -0.73513785     1.71616741     1.08591993
H      0.47321494    -0.42692385     0.82788743
H     -1.00741866    -0.42060134    -0.11116610
H     -0.06050453     1.11933604    -2.61419662
H      0.62736430    -0.24058163    -3.49032435
H     -0.93010905    -0.41967424    -2.66625862
H      2.71645817    -0.05057663    -0.33461304
H      2.83307439    -0.24941588    -2.08407921
H      2.19970180     1.25645616    -1.41122197
H      1.47050765    -2.27090044    -0.38445722
H     -0.13697989    -2.37814484    -1.14508840
H      0.81747408    -2.74372747    -3.34472873
      21
Molecule       5954 -1950.82151756   CCC(C)(C)NC=O
C      0.19487478     1.52227480     0.00829629
C     -0.04526492     0.01042575     0.00252844
C     -1.52272384    -0.44647111     0.01425388
C     -2.24665183     0.02627648     1.28818541
C     -2.27091031     0.03982662    -1.24041359
N     -1.46791409    -1.92619212     0.00579026
C     -2.52844506    -2.77088596     0.01130020
O     -3.70215678    -2.45436625     0.02391248
H      1.26895875     1.73049770    -0.00089528
H     -0.24037029     2.00769125    -0.86972187
H     -0.22339697     1.99824245     0.89963548
H      0.43586245    -0.42314022    -0.88496428
H      0.45274426    -0.43254276     0.87595333
H     -2.33616072     1.11590292     1.30065567
H     -3.24875633    -0.40326744     1.32630661
H     -1.69860794    -0.28534084     2.18340350
H     -1.74018104    -0.26213107    -2.14927070
H     -3.27361068    -0.38938018    -1.26389686
H     -2.36052439     1.12951528    -1.23949193
H     -0.55445046    -2.35258194    -0.00527598
H     -2.19865541    -3.83091241     0.00220583
      20
Molecule       5955 -1883.29898866   CCC(C)(C)OC=O
C      0.09014498     1.55681780     0.08427450
C      0.04533495     0.03281108    -0.05515142
C      0.67045040    -0.53471977    -1.34286538
C      0.60440467    -2.06615528    -1.31568437
C      0.00805751     0.03822562    -2.60186025
O      2.06902416    -0.10242699    -1.25960940
C      2.93930783    -0.40355834    -2.23262890
O      4.08836113    -0.06890881    -2.19052435
H      1.11407682     1.92536768    -0.01491297
H     -0.52835704     2.05722972    -0.66695632
H     -0.28482096     1.85645053     1.06728057
H      0.57236123    -0.42350538     0.79030640
H     -0.99174736    -0.32006865    -0.00548544
H     -0.43789369    -2.39409020    -1.25702443
H      1.04023670    -2.51160046    -2.21432105
H      1.13720413    -2.45538011    -0.44366494
H      0.18493097     1.11297153    -2.68305751
H      0.37840494    -0.43990195    -3.51280183
H     -1.07246470    -0.13019979    -2.55934138
H      2.50504511    -0.98185242    -3.06680766
      20
Molecule       5956 -1870.49403043   CCC(C)(O)CC=O
C     -0.11195492     1.56847434     0.12200006
C      0.00281135     0.04767768    -0.01632305
C      0.73785969    -0.43687643    -1.28491013
C      0.04331585     0.02671583    -2.56870614
O      2.05500702     0.12724547    -1.34197044
C      0.84023817    -1.98264753    -1.25115959
C      1.59828947    -2.56746608    -2.42420793
O      1.23027693    -3.52001580    -3.06471493
H      0.86573266     2.04309264     0.00150655
H     -0.78597489     1.99638603    -0.62564555
H     -0.50428494     1.83542448     1.10765578
H      0.54188194    -0.35505663     0.85379851
H     -0.99293604    -0.41131687     0.01181297
H      0.01487955     1.11688646    -2.61882195
H      0.58212535    -0.33293498    -3.44983212
H     -0.98019590    -0.35628956    -2.61383879
H      2.49865974    -0.06776176    -0.50868067
H      1.38502822    -2.27074966    -0.33851021
H     -0.14715980    -2.45127440    -1.20422510
H      2.55359799    -2.05000143    -2.65545960
      20
Molecule       5957 -1863.19860534   COC(C)(C)CC=O
C     -0.13154620     1.34615505     0.10776790
O      0.00949198    -0.04719820    -0.06451502
C      0.69946368    -0.51378275    -1.23350139
C      0.03279607    -0.01709707    -2.52680897
C      2.18115162    -0.10986054    -1.19502824
C      0.58471576    -2.05061861    -1.12446667
C     -0.84155596    -2.55887175    -1.13293604
O     -1.23855592    -3.45082611    -1.84080776
H      0.83422737     1.86705850     0.16116301
H     -0.73491267     1.81182879    -0.68314835
H     -0.64837618     1.48594428     1.06061254
H      0.16875963     1.05896856    -2.66554068
H      0.47344826    -0.51906222    -3.39321679
H     -1.04038991    -0.23031166    -2.52206760
H      2.63510733    -0.41890839    -0.24900097
H      2.72825419    -0.58657181    -2.01384776
H      2.30749690     0.97128041    -1.30305606
H      1.13566902    -2.54299721    -1.92974862
H      1.02941886    -2.34682596    -0.16475252
H     -1.51529855    -2.04869644    -0.41357838
      20
Molecule       5958 -1888.87190025   CC(C)(CCO)C#C
C      0.07684727     1.57815991     0.00740661
C      0.02906887     0.03183160     0.04547022
C      0.84933217    -0.48351168     1.25230692
C     -1.43522568    -0.48926688     0.09112013
C     -2.26613541    -0.06972364     1.30084919
O     -3.55109255    -0.65384673     1.13166080
C      0.63883774    -0.48390340    -1.18694695
C      1.13678335    -0.90689208    -2.19639257
H      1.10559412     1.92453014    -0.12402349
H     -0.52021068     1.96743503    -0.82215493
H     -0.30651212     2.00326722     0.93975488
H      0.46875247    -0.06621575     2.18931119
H      0.80705634    -1.57451132     1.31645041
H      1.89809745    -0.19050415     1.15328079
H     -1.95769481    -0.15389860    -0.81118389
H     -1.42195670    -1.58377425     0.05273810
H     -1.79747955    -0.41867415     2.23352253
H     -2.33960335     1.02683010     1.35981682
H     -4.09459513    -0.40456001     1.88465920
H      1.57633216    -1.28052898    -3.08786393
      19
Molecule       5959 -1807.46823438   CC(C)(CCO)C#N
C      0.07807471     1.57544868    -0.00578486
C      0.01771182     0.03103017     0.05013829
C      0.85396271    -0.49262180     1.24114139
C     -1.44484784    -0.49179722     0.09310884
C     -2.26711078    -0.06691294     1.30774990
O     -3.55044405    -0.64965049     1.14174045
C      0.62060207    -0.49070571    -1.19022467
N      1.09536669    -0.89865856    -2.16206009
H      1.10763503     1.91593446    -0.14376125
H     -0.52323940     1.96305924    -0.83256519
H     -0.29764244     2.00362916     0.92718743
H      0.48133394    -0.07356661     2.17947988
H      0.80748758    -1.58308428     1.30526622
H      1.90211335    -0.20154190     1.13335099
H     -1.97097844    -0.15557261    -0.80649163
H     -1.43421822    -1.58621591     0.05739383
H     -1.79338338    -0.41563762     2.23782755
H     -2.33684774     1.02992028     1.36417908
H     -4.09434380    -0.40137645     1.89486230
      18
Molecule       5960 -1686.60677310   CC(N)(CCO)C#N
C      0.09364889     1.57243551     0.01619545
C      0.01229792     0.03453917     0.03321506
N      0.73511629    -0.45840515     1.21519403
C     -1.44511700    -0.48284467     0.07633799
C     -2.24418369    -0.04076774     1.29980050
O     -3.49404367    -0.71201095     1.22355456
C      0.62991828    -0.47556431    -1.21976060
N      1.14222470    -0.89385868    -2.16861046
H      1.12990961     1.89943031    -0.11020379
H     -0.49370578     1.98445968    -0.80791707
H     -0.27895497     1.97108988     0.96171289
H      0.76068907    -1.47465029     1.20701846
H      1.70169040    -0.14579955     1.18626528
H     -1.96607662    -0.16459438    -0.83207421
H     -1.43246336    -1.57862526     0.05932834
H     -1.69581634    -0.30079399     2.21468267
H     -2.38435391     1.05065084     1.29405705
H     -4.01204844    -0.46742510     1.99576178
      18
Molecule       5961 -1704.45627995   CC(O)(CCO)C#C
C      0.13795279     1.58750831     0.02381979
C     -0.00099776     0.05823891     0.00168821
O      0.67617397    -0.40035088     1.18054198
C     -1.47752546    -0.40747121     0.00873978
C     -2.27139489     0.03503485     1.23358494
O     -3.52559900    -0.63252588     1.17581067
C      0.65781201    -0.48920488    -1.19566975
C      1.18790062    -0.97039439    -2.16158359
H      1.19176800     1.86315874    -0.05023468
H     -0.40486611     2.03601093    -0.81162048
H     -0.25660592     1.98383672     0.96237891
H      0.76921270    -1.35684839     1.10870458
H     -1.97378359    -0.05690875    -0.90237911
H     -1.49657329    -1.50297867    -0.02853562
H     -1.71310566    -0.22788511     2.14283129
H     -2.40933416     1.12682004     1.23136241
H     -4.03574580    -0.37357295     1.94864087
H      1.66330088    -1.38627386    -3.01559600
      17
Molecule       5962 -1621.68903601   CC(O)(CCO)C#N
C      0.14811492     1.58400751     0.00973654
C     -0.01182399     0.05803882     0.00765702
O      0.68285043    -0.40764341     1.16108737
C     -1.48636565    -0.40355860     0.00861022
C     -2.28231184     0.06046417     1.22571982
O     -3.52757211    -0.61867935     1.17633645
C      0.63985385    -0.49461046    -1.20776605
N      1.14412900    -0.95222959    -2.14152337
H      1.20563745     1.84681057    -0.05609588
H     -0.38218081     2.02953653    -0.83495591
H     -0.25091726     1.99085606     0.94116452
H      0.65569472    -1.37166026     1.16486783
H     -1.97694255    -0.06318585    -0.90915928
H     -1.51204080    -1.49963949    -0.01393991
H     -1.72354528    -0.17878584     2.14160622
H     -2.42613097     1.15086926     1.19896949
H     -4.05314551    -0.33732427     1.93088719
      22
Molecule       5963 -2078.79642618   CCCC(C)(C)C#C
C     -0.08745339     1.64092926     0.01172690
C      0.02482230     0.11237651     0.00242844
C     -1.35338040    -0.56120774     0.01200965
C     -1.37077331    -2.11926255     0.00382809
C     -0.69680954    -2.68126512    -1.26979338
C     -0.67249912    -2.69479740     1.25815280
C     -2.77689727    -2.54280728     0.01511579
C     -3.93082634    -2.88161142     0.02422258
H      0.90010299     2.11257227     0.00480549
H     -0.63659476     2.00291130    -0.86450483
H     -0.61967396     1.99340791     0.90215904
H      0.59213118    -0.19967384    -0.88218325
H      0.60894167    -0.20911324     0.87260286
H     -1.91003100    -0.22346510     0.89507845
H     -1.92680770    -0.21406982    -0.85656242
H      0.36883035    -2.43534593    -1.28583872
H     -0.79385492    -3.76986510    -1.30493307
H     -1.16105671    -2.27116593    -2.17138663
H     -1.11929501    -2.29444635     2.17284939
H     -0.76892496    -3.78372520     1.28347992
H      0.39326688    -2.44891161     1.25632943
H     -4.94875035    -3.18330651     0.03183114
      21
Molecule       5964 -1997.70588754   CCCC(C)(C)C#N
C     -0.07787717     1.64181139     0.01147863
C      0.02809334     0.11295054     0.00235256
C     -1.35475555    -0.55090267     0.01219419
C     -1.36630065    -2.10841109     0.00387400
C     -0.71091488    -2.68152777    -1.27320712
C     -0.68683616    -2.69528957     1.26195707
C     -2.78076969    -2.52430593     0.01515243
N     -3.89142172    -2.84541071     0.02345270
H      0.91258290     2.10653592     0.00438607
H     -0.62457452     2.00624979    -0.86495871
H     -0.60752380     1.99687773     0.90211715
H      0.59253441    -0.20260831    -0.88265483
H      0.60948926    -0.21191275     0.87289491
H     -1.90888966    -0.21167163     0.89592416
H     -1.92587616    -0.20220524    -0.85691727
H      0.35529971    -2.44212871    -1.29026522
H     -0.81482086    -3.76930817    -1.30583867
H     -1.17436283    -2.26792845    -2.17316366
H     -1.13290573    -2.29136768     2.17499573
H     -0.79039522    -3.78335079     1.28485469
H      0.37956787    -2.45614709     1.26119571
      20
Molecule       5965 -1876.55953696   CCCC(C)(N)C#N
C     -0.07104230     1.61262963    -0.04649516
C      0.05600949     0.08950082     0.05639172
C      0.71658053    -0.51518132    -1.18796724
C      0.73129229    -2.06563676    -1.23407096
C      1.46069904    -2.68363377    -0.02805267
N     -0.65314028    -2.56001188    -1.24621834
C      1.45066353    -2.46872814    -2.47143059
N      1.97237494    -2.79565504    -3.45076791
H      0.90869956     2.08822809    -0.16682022
H     -0.68600722     1.90288137    -0.90552113
H     -0.53561991     2.03058561     0.85164473
H      0.64167925    -0.16211620     0.94799254
H     -0.93057359    -0.36370533     0.19407880
H      0.19390116    -0.16000266    -2.08582391
H      1.74917341    -0.15859350    -1.27908766
H      0.90651281    -2.46323918     0.88599111
H      1.52951600    -3.77005951    -0.13684713
H      2.47567179    -2.28792046     0.05848172
H     -1.12970489    -2.23763752    -2.08424311
H     -0.65929108    -3.57550780    -1.28429985
      20
Molecule       5966 -1894.20071066   CCCC(C)(O)C#C
C      0.09479571     1.61651058    -0.01826215
C     -0.00962811     0.08840888    -0.00739954
C      0.60775111    -0.52769376     1.25255730
C      0.70810060    -2.07580047     1.23595589
C     -0.66193317    -2.75547496     1.10617379
O      1.46009626    -2.51750457     0.09727393
C      1.37451237    -2.51672597     2.47283737
C      1.95042624    -2.85157631     3.47399683
H      1.14011852     1.94323678     0.01646609
H     -0.35563046     2.03781081    -0.92236563
H     -0.41642364     2.05783542     0.84474498
H     -1.06416304    -0.20001623    -0.08719612
H      0.49329077    -0.32933446    -0.88596028
H      1.62420744    -0.13446802     1.38923912
H      0.04496394    -0.22397765     2.14379814
H     -1.11149161    -2.50365377     0.14315057
H     -0.54272094    -3.83951746     1.15870277
H     -1.32947122    -2.43389586     1.90937012
H      2.37918124    -2.26629852     0.24096398
H      2.45176355    -3.16014081     4.35812008
      19
Molecule       5967 -1811.76604674   CCCC(C)(O)C#N
C     -0.04612071     1.61399239     0.12511430
C      0.01818050     0.08946668    -0.00803297
C     -1.37581682    -0.54106848    -0.10108735
C     -1.38236695    -2.08865805    -0.03956384
C     -0.59821704    -2.74560037    -1.18190370
O     -0.79030650    -2.56615313     1.16452205
C     -2.79634376    -2.54187411    -0.09789171
N     -3.90313439    -2.87466280    -0.11509374
H      0.95719195     2.04643840     0.18225453
H     -0.55659769     2.06813179    -0.73126169
H     -0.58947723     1.91130708     1.02873508
H      0.60499094    -0.17050212    -0.89626818
H      0.54644971    -0.34083819     0.84939406
H     -1.99937499    -0.17324121     0.72525849
H     -1.88028146    -0.22487876    -1.02204539
H      0.45655676    -2.47674216    -1.09975979
H     -0.68455035    -3.83187323    -1.11524415
H     -0.97985237    -2.41797080    -2.15171417
H     -1.29462542    -2.22057904     1.91020899
      20
Molecule       5968 -1870.46014492   CCNC(C)(C)C#N
C      0.02064689     1.61536617    -0.07453916
C      0.00038110     0.09366585     0.04968841
N      0.64325436    -0.50483389    -1.12060478
C      0.66976786    -1.97563896    -1.20501536
C      1.49043866    -2.56338950    -0.03782346
C     -0.72725766    -2.64349194    -1.26990128
C      1.37786698    -2.29113479    -2.46582681
N      1.90665419    -2.55008325    -3.45996309
H      1.04544629     1.97835039    -0.19081138
H     -0.55698227     1.94802801    -0.94473400
H     -0.41937760     2.08028471     0.81229214
H      0.56114590    -0.20133384     0.94295436
H     -1.03913252    -0.24410423     0.20320190
H      0.21359190    -0.13654483    -1.96386171
H      0.95233976    -2.43876048     0.90508055
H      1.65713689    -3.63181489    -0.19255836
H      2.45682827    -2.06024790     0.03540042
H     -1.30810989    -2.24461140    -2.10641503
H     -0.63750173    -3.72533508    -1.40222909
H     -1.27576775    -2.45819276    -0.34275093
      20
Molecule       5969 -1887.75305087   CCOC(C)(C)C#C
C     -0.16601085     1.56126268     0.01220741
C      0.02258352     0.05192962     0.00173811
O     -1.26934342    -0.53175041     0.01134100
C     -1.36311191    -1.96304403     0.00456960
C     -0.74904068    -2.56759558    -1.27552285
C     -0.72484335    -2.58113226     1.26623337
C     -2.80757698    -2.23986683     0.01684851
C     -3.97839983    -2.50748036     0.02659865
H      0.80472864     2.06634509     0.00530805
H     -0.73326525     1.88174008    -0.86600849
H     -0.71545072     1.87168900     0.90523455
H      0.58893008    -0.24951719    -0.89174313
H      0.60667349    -0.25959036     0.88021529
H      0.33795047    -2.44851188    -1.28520259
H     -0.97267118    -3.63599376    -1.32899846
H     -1.16939557    -2.07932870    -2.15790880
H     -1.12830637    -2.10234170     2.16160001
H     -0.94748547    -3.65007084     1.31257354
H      0.36214387    -2.46201448     1.25650966
H     -5.01673143    -2.72998865     0.03527844
      19
Molecule       5970 -1805.50224722   CCOC(C)(C)C#N
C      0.05386804     1.56518666    -0.12350731
C     -0.00994390     0.05355903     0.02231158
O      0.63413446    -0.50483525    -1.11594067
C      0.70325660    -1.92546396    -1.20881401
C      1.53134814    -2.55014247    -0.06815756
C     -0.69032815    -2.57645590    -1.31459163
C      1.42126368    -2.16114507    -2.48351397
N      1.97726025    -2.38886429    -3.46965180
H      1.09286702     1.90192828    -0.17251833
H     -0.45284691     1.88361779    -1.03847097
H     -0.43039532     2.04767461     0.73067944
H      0.49097096    -0.25938187     0.94940519
H     -1.05637818    -0.27764621     0.08280036
H      0.99714672    -2.47057015     0.88188880
H      1.71091715    -3.60949299    -0.26772437
H      2.49434388    -2.04198544     0.01925058
H     -1.27558093    -2.08700253    -2.09633789
H     -0.59459930    -3.63696410    -1.56047560
H     -1.22433976    -2.49620519    -0.36449196
      20
Molecule       5971 -1887.29434145   COCC(C)(C)C#C
C     -0.00393458     1.40435290    -0.01112600
O      0.00174685    -0.00298555     0.00211178
C      0.64291949    -0.56143005    -1.12272775
C      0.59762319    -2.10261061    -1.01329874
C      1.33598953    -2.55979856     0.26520803
C     -0.87091840    -2.58337723    -0.98068433
C      1.27141782    -2.64596652    -2.19660938
C      1.82586335    -3.08213938    -3.17039861
H      1.01742158     1.81665173    -0.01313874
H     -0.53489067     1.80217966    -0.89032431
H     -0.51816952     1.73818166     0.89333576
H      0.14361394    -0.24193939    -2.05196093
H      1.69118024    -0.22537369    -1.17806781
H      0.86453990    -2.11233850     1.14298782
H      1.30232510    -3.64853462     0.35797781
H      2.38567839    -2.25314321     0.23880176
H     -1.39543032    -2.29353284    -1.89581296
H     -0.91532349    -3.67222819    -0.89397400
H     -1.38617503    -2.13638539    -0.12763206
H      2.31414682    -3.47387944    -4.02810913
      19
Molecule       5972 -1805.64406436   COCC(C)(C)C#N
C     -0.02731502     1.40447862     0.00962014
O      0.00079656    -0.00528332     0.00203048
C     -1.28273166    -0.58060783     0.01125344
C     -1.12199261    -2.11891322     0.00133983
C     -0.38642585    -2.57292200    -1.27887492
C     -0.36224355    -2.58675852     1.26233200
C     -2.47681819    -2.69319513     0.01100675
N     -3.54368914    -3.13808455     0.01960663
H      1.00886588     1.74970755     0.00157062
H     -0.54508072     1.80488627    -0.87539040
H     -0.52812993     1.79562836     0.90841834
H     -1.84490780    -0.27116243     0.90728994
H     -1.86199931    -0.26151504    -0.87039422
H      0.59841874    -2.10313329    -1.30990728
H     -0.26531569    -3.65892229    -1.28989911
H     -0.94118990    -2.28053780    -2.17469183
H     -0.89983987    -2.30419735     2.17166762
H     -0.24108611    -3.67280533     1.25922974
H      0.62308062    -2.11727266     1.27978738
      18
Molecule       5973 -1683.07012974   COCC(C)(N)C#N
C      0.74168978     1.42404666    -0.33067425
O      0.99141859     0.03780521    -0.38972406
C     -0.09104316    -0.69915447    -0.89227744
C      0.31272556    -2.18364363    -0.97429631
C      0.66257800    -2.72419711     0.42052267
N     -0.84434933    -2.91706740    -1.50207641
C      1.49447306    -2.31528904    -1.86436665
N      2.37329415    -2.46802615    -2.60018263
H      0.52809346     1.83960111    -1.32717322
H     -0.10717668     1.65615676     0.33085698
H      1.64181293     1.89825502     0.06585745
H     -0.97523857    -0.62672358    -0.24008351
H     -0.38172502    -0.33968343    -1.89387502
H     -0.23217629    -2.68288968     1.04737718
H      1.00271288    -3.76195733     0.36023593
H      1.45110130    -2.12109602     0.87166276
H     -1.00376414    -2.66808406    -2.47480803
H     -0.65051370    -3.91435094    -1.49122268
      18
Molecule       5974 -1701.37207091   COCC(C)(O)C#C
C     -0.17340856     1.36862062    -0.10737719
O     -0.07467424    -0.03801300    -0.08395598
C      0.75997464    -0.56221430    -1.09803543
C      0.63677571    -2.09970545    -1.02285079
C      1.22394703    -2.63762786     0.29678370
O     -0.74196605    -2.44811759    -1.12862348
C      1.34235274    -2.68064740    -2.16926763
C      1.95951717    -3.13218598    -3.09550404
H      0.80526987     1.84415229     0.05515105
H     -0.57959838     1.73028090    -1.06396467
H     -0.84824379     1.66148506     0.70024722
H      0.42518312    -0.22088655    -2.08840345
H      1.80445059    -0.24765576    -0.95438874
H      0.73719499    -2.14154728     1.14019275
H      1.04546369    -3.71276563     0.36009751
H      2.30091827    -2.45384796     0.35299578
H     -1.20292176    -1.81088694    -0.56669753
H      2.49151667    -3.54363878    -3.91746734
      17
Molecule       5975 -1618.43728194   COCC(C)(O)C#N
C     -0.18661147     1.36815525    -0.10443752
O     -0.08058440    -0.04123930    -0.09011443
C      0.76579753    -0.55340254    -1.09644386
C      0.63238546    -2.09076545    -1.01636933
C      1.24647741    -2.64450824     0.28197213
O     -0.73743136    -2.44269128    -1.12204738
C      1.32700144    -2.67077106    -2.18353843
N      1.91053643    -3.10140820    -3.08216966
H      0.78750060     1.84481223     0.07592735
H     -0.58180178     1.73225704    -1.06387633
H     -0.87413364     1.64838273     0.69623983
H      0.44262918    -0.20878963    -2.08959609
H      1.80963587    -0.24365405    -0.94063896
H      0.78089553    -2.14357984     1.13372388
H      1.05628983    -3.71733764     0.34708914
H      2.32600929    -2.47153747     0.31564435
H     -1.20625543    -1.78037534    -0.59577391
      20
Molecule       5976 -1865.28319180   CC(C)(CCO)C=O
C      0.07003567     1.61344885    -0.00134888
C     -0.00189591     0.08209218     0.03540673
C      0.83456079    -0.48521824     1.20566008
C     -1.46006682    -0.44391602     0.07568134
C     -2.27701748    -0.06410129     1.30786872
O     -3.55861578    -0.65460073     1.14360896
C      0.60681555    -0.49617836    -1.23949875
O      1.08981033     0.14086536    -2.13843222
H      1.09849349     1.94471477    -0.16649442
H     -0.53596973     2.01584437    -0.81787027
H     -0.28227444     2.04871770     0.93810406
H      0.46308415    -0.11991372     2.16677217
H      0.80300749    -1.58003369     1.22779666
H      1.88162865    -0.17775268     1.11833947
H     -2.00062064    -0.07856770    -0.80585115
H     -1.45735817    -1.53924193     0.00653411
H     -1.78954343    -0.43271715     2.22293402
H     -2.35491464     1.03007191     1.39314239
H     -4.10012287    -0.41306824     1.90064923
H      0.57682868    -1.61163286    -1.28165003
      18
Molecule       5977 -1684.95579569   CC(O)(CCO)C=O
C      0.33175087     1.32491622     0.53656506
C     -0.09045787    -0.06129062     0.00675998
O      0.26519134    -1.07825763     0.93297893
C     -1.58240186    -0.13580744    -0.37783773
C     -2.54547306     0.29394151     0.72072643
O     -2.29109717    -0.50695333     1.88072597
C      0.76306405    -0.34498000    -1.23036294
O      0.53473176     0.08403978    -2.33134007
H      1.40904500     1.33701224     0.72638453
H      0.09359145     2.11551697    -0.18144507
H     -0.17191115     1.53569145     1.48420407
H     -0.42418257    -1.07729333     1.61159187
H     -1.74983666     0.48256083    -1.26509693
H     -1.80171830    -1.17216138    -0.65787049
H     -2.41675263     1.35981331     0.95440950
H     -3.58032824     0.15308949     0.37778276
H     -2.81676604    -0.17461125     2.61375253
H      1.64732906    -0.98244464    -1.00934559
      22
Molecule       5978 -2055.06464557   CCCC(C)(C)C=O
C      0.02591094     1.63990410    -0.06873224
C     -0.03083205     0.11063590     0.00679970
C      0.70325544    -0.55096978    -1.16762338
C      0.72457493    -2.10540676    -1.18174816
C      1.49521520    -2.68789315     0.00843395
C     -0.70622504    -2.68316929    -1.25386558
C      1.41245869    -2.49282441    -2.48635499
O      2.42779693    -3.13116638    -2.58554287
H      1.06063946     1.99973291    -0.05328677
H     -0.43766264     2.00933867    -0.99021025
H     -0.49872494     2.09838588     0.77510999
H      0.40822536    -0.22055820     0.95487773
H     -1.07872228    -0.21006916     0.02257050
H      0.25133710    -0.19730082    -2.10542172
H      1.74179153    -0.19332312    -1.17815892
H      0.98449667    -2.47399316     0.95131849
H      1.59068323    -3.77261339    -0.08893719
H      2.50708466    -2.27653111     0.06036033
H     -1.25655102    -2.28733853    -2.11475287
H     -0.68200620    -3.77432197    -1.34054166
H     -1.27199402    -2.43594944    -0.35187121
H      0.88185748    -2.12156578    -3.39674375
      20
Molecule       5979 -1870.16772551   CCCC(C)(O)C=O
C     -0.19841236     1.61338041     0.04088615
C     -0.04885632     0.09017692     0.11068299
C     -1.37975872    -0.63484143    -0.12248838
C     -1.31296511    -2.18049184    -0.01359247
C     -0.49877235    -2.82890354    -1.13744229
O     -0.85667839    -2.58741463     1.27594625
C     -2.75827170    -2.67619257    -0.06882562
O     -3.39943440    -2.77954098    -1.08133847
H      0.75807301     2.11424589     0.21892942
H     -0.56377222     1.92960069    -0.94203400
H     -0.91029377     1.97525671     0.79054514
H      0.69360415    -0.23268117    -0.62888326
H      0.34686589    -0.18536508     1.09668726
H     -2.10704752    -0.27410501     0.61687032
H     -1.78273834    -0.38082499    -1.10996155
H      0.52031204    -2.43174734    -1.17294240
H     -0.44036369    -3.90921624    -0.97850638
H     -0.97978032    -2.64730543    -2.10141021
H      0.08619807    -2.40592633     1.33149075
H     -3.18140588    -2.91002912     0.93296049
      20
Molecule       5980 -1866.37694081   CCOC(C)(C)C=O
C     -0.13093735     1.57882261     0.09811173
C      0.04164778     0.06903507     0.04434562
O     -1.25034849    -0.50745498    -0.03740841
C     -1.34825491    -1.92690843    -0.09989515
C     -0.70300858    -2.51379942    -1.36714590
C     -0.81746499    -2.61746757     1.16823917
C     -2.86254775    -2.16451530    -0.17787438
O     -3.36776813    -3.25376435    -0.24581799
H      0.84396417     2.07125643     0.16213822
H     -0.64462398     1.93814527    -0.79801776
H     -0.72436669     1.86604798     0.97068157
H      0.65132786    -0.21105021    -0.82721856
H      0.57159226    -0.28316087     0.94150835
H      0.38855844    -2.48104613    -1.31127720
H     -1.01139336    -3.55629750    -1.47754793
H     -1.02441447    -1.95901378    -2.25364549
H     -1.21955527    -2.13574729     2.06447638
H     -1.13042096    -3.66443587     1.16502560
H      0.27456259    -2.58402357     1.21376612
H     -3.45824438    -1.22637345    -0.16566589
      20
Molecule       5981 -1863.29837935   COCC(C)(C)C=O
C      0.14948150     1.38628008    -0.08218848
O      0.03829081    -0.01592904    -0.03477415
C      0.77600766    -0.65887480    -1.05338333
C      0.58800349    -2.17291173    -0.91368071
C      1.11414726    -2.67140956     0.44942508
C     -0.89702538    -2.56243059    -1.07598232
C      1.37472121    -2.88377320    -2.00172182
O      2.04518861    -2.34851403    -2.84751497
H      1.19256942     1.71738469     0.04190707
H     -0.22664330     1.79353196    -1.03389027
H     -0.44988488     1.79070292     0.73715234
H      0.43700999    -0.32729517    -2.04743097
H      1.84483496    -0.40358378    -0.97966487
H      0.55079374    -2.19497911     1.25464142
H      1.00326155    -3.75673418     0.54290610
H      2.17263856    -2.42399683     0.58082773
H     -1.28923255    -2.23641641    -2.04488468
H     -1.03176848    -3.64646190    -1.00059144
H     -1.48769358    -2.08451410    -0.29148755
H      1.28461807    -3.99569590    -1.96225855
      18
Molecule       5982 -1678.81812558   COCC(C)(O)C=O
C     -0.04777298     1.36001870    -0.17328589
O     -0.04850212    -0.04995926    -0.10964881
C      0.82455496    -0.65570762    -1.04136851
C      0.59126152    -2.17476638    -0.93841713
C      1.08659983    -2.72691166     0.40585439
O     -0.78396660    -2.45073307    -1.15001331
C      1.33829632    -2.83622704    -2.09473016
O      2.53816530    -2.88600933    -2.17419401
H      0.94644090     1.77254003     0.05257950
H     -0.35539985     1.71999867    -1.16656343
H     -0.75960077     1.71947973     0.57315744
H      0.59031968    -0.30762308    -2.06063652
H      1.87579651    -0.41454011    -0.82822153
H      0.65681020    -2.14811774     1.22699470
H      0.78095158    -3.77082827     0.51196549
H      2.17713667    -2.67065358     0.45769684
H     -1.26834806    -1.78327327    -0.64814497
H      0.66653232    -3.25587458    -2.87487269
      22
Molecule       5983 -1983.93142718   CC(C)(CO)CCO
C     -0.06163174     1.58315949     0.10423509
C      0.03036801     0.04550212     0.06556856
C      0.70827474    -0.47543500     1.34752762
C     -1.39445862    -0.53468994    -0.01275237
O     -2.13646634    -0.12385632     1.12743030
C      0.76964000    -0.44304654    -1.20114532
C      2.21909485     0.00507568    -1.35726120
O      2.69548746    -0.55329297    -2.57626580
H      0.91971198     2.04409184     0.25123618
H     -0.47999297     1.97523712    -0.83011197
H     -0.71073402     1.90238184     0.92291177
H      0.09285793    -0.24582860     2.22046080
H      0.84295072    -1.56260764     1.30664185
H      1.69225531    -0.02147690     1.49853906
H     -1.87655376    -0.18454962    -0.93972753
H     -1.33451897    -1.63378509    -0.06476531
H     -3.02062886    -0.49410806     1.06035684
H      0.76102001    -1.54031896    -1.22773060
H      0.22491471    -0.10774894    -2.09313063
H      2.28223826     1.10336070    -1.37929101
H      2.82325958    -0.34219880    -0.50573461
H      3.61004012    -0.28002641    -2.69200051
      20
Molecule       5984 -1803.23066294   CC(O)(CO)CCO
C     -0.11273398     1.57148676     0.08406299
C     -0.00314554     0.04057968    -0.03244030
O      0.69135128    -0.48040245     1.09939858
C     -1.40572031    -0.60077428    -0.05526312
O     -2.04582400    -0.48545086     1.21388377
C      0.77594302    -0.39488258    -1.28144896
C      2.22592306     0.09701389    -1.34009064
O      2.90984505    -0.40524444    -2.48035016
H      0.87288004     2.01644517     0.23517449
H     -0.56335350     2.01534872    -0.81042596
H     -0.72381638     1.84910488     0.95049119
H      0.03115869    -0.53648852     1.80372935
H     -2.02216852    -0.17402076    -0.85815456
H     -1.30343600    -1.67537198    -0.23444281
H     -2.39994825     0.40534426     1.29534973
H      0.78647376    -1.49294712    -1.29904632
H      0.24966304    -0.06268965    -2.18430762
H      2.26258080     1.18599952    -1.44006348
H      2.74214623    -0.16682035    -0.40762034
H      2.98583115    -1.35906835    -2.37666281
      24
Molecule       5985 -2170.62365184   CCC(C)(C)CCO
C      0.20949018     1.49545012     0.00759292
C     -0.06540879    -0.01254146     0.00269931
C     -1.55132464    -0.46650951     0.01448833
C     -2.25433273     0.05250725     1.28383968
C     -2.27857755     0.06636210    -1.23531286
C     -1.52465186    -2.01604248     0.00571034
C     -2.86554552    -2.74404019     0.01499517
O     -2.57632126    -4.13791836     0.00410080
H      1.28866830     1.67952878    -0.00114921
H     -0.21048251     1.99545501    -0.87032088
H     -0.19469385     1.98687382     0.89768235
H      0.41568453    -0.45397566    -0.88000504
H      0.43221480    -0.46271972     0.87171746
H     -2.24770034     1.14572702     1.32613969
H     -3.30194312    -0.26146003     1.32145216
H     -1.76159588    -0.32069673     2.18895351
H     -1.80316655    -0.29650157    -2.15380002
H     -3.32665460    -0.24759114    -1.25641350
H     -2.27296324     1.15998970    -1.26549733
H     -0.97334752    -2.35914005    -0.87889453
H     -0.95593863    -2.36877687     0.87537926
H     -3.44806399    -2.47515614     0.90908686
H     -3.46586856    -2.46498985    -0.86408121
H     -3.41085728    -4.61552283     0.00982634
      24
Molecule       5986 -2168.94631903   CCC(C)(C)COC
C     -0.09940689     1.51286608     0.15630624
C      0.02870344    -0.00128740    -0.04468295
C      0.75934492    -0.46367703    -1.33014545
C      0.01813206     0.01366013    -2.59263390
C      2.21528367     0.03721854    -1.35246740
C      0.76034484    -2.00230196    -1.30277693
O      1.41130644    -2.51055832    -2.44842228
C      1.44597533    -3.91510567    -2.48319766
H      0.87775536     2.00129926     0.21649697
H     -0.66087060     1.98683608    -0.65435196
H     -0.62965047     1.72736593     1.08956557
H      0.55067309    -0.42761332     0.82278491
H     -0.97730007    -0.44244798    -0.04045117
H      0.05427080     1.10240141    -2.69170299
H      0.47079445    -0.42349605    -3.48573353
H     -1.03588653    -0.28706858    -2.56797960
H      2.74327424    -0.24539533    -0.43411920
H      2.75337742    -0.40004327    -2.19679513
H      2.26371342     1.12598142    -1.44588519
H      1.26977946    -2.36074141    -0.39073044
H     -0.27776554    -2.37722039    -1.26282537
H      1.98644081    -4.33334169    -1.61867957
H      0.43347464    -4.35002183    -2.49343304
H      1.96494890    -4.20948160    -3.39893302
      22
Molecule       5987 -1989.03245166   CCC(C)(O)CCO
C     -0.23289859     1.50392454    -0.04721065
C      0.07222284     0.00406228     0.00165517
C      0.83840209    -0.46955005     1.25902395
C      2.20135584     0.21864196     1.38319122
O      0.11888719    -0.08416427     2.44142797
C      0.97284665    -2.00610587     1.20572812
C      1.64788941    -2.64229192     2.41590845
O      1.47870066    -4.05057822     2.29915103
H      0.67177357     2.10170331    -0.19190386
H     -0.91076713     1.73227406    -0.87522683
H     -0.70448324     1.83006186     0.88376151
H     -0.87264107    -0.55654896    -0.03964916
H      0.63605735    -0.29662978    -0.89015271
H      2.08204789     1.30345354     1.42177666
H      2.70808022    -0.08850867     2.30104118
H      2.84066855    -0.03266859     0.53159683
H     -0.75127082    -0.49678067     2.40031079
H     -0.03154093    -2.44357038     1.12425962
H      1.50853532    -2.30057198     0.29565886
H      2.71582441    -2.37921733     2.44482229
H      1.18606528    -2.25412068     3.33474853
H      1.89958890    -4.46398027     3.05840894
      22
Molecule       5988 -1987.44485270   CCC(C)(O)COC
C     -0.20665592     1.53901641     0.00839604
C      0.05112221     0.02900367    -0.00835344
C      0.82691057    -0.49657157     1.20983837
C      2.22421652     0.13246499     1.33779968
O      0.04180341    -0.18412987     2.36119035
C      0.94329050    -2.02596958     1.11577812
O      1.47163353    -2.48974930     2.34575895
C      1.53098724    -3.89349622     2.43947736
H      0.72050082     2.11317314    -0.07934604
H     -0.85111924     1.82617765    -0.82803845
H     -0.70079848     1.83148173     0.93810475
H     -0.91077074    -0.49636406    -0.03884512
H      0.59564599    -0.24965664    -0.91939349
H      2.14184337     1.19994496     1.55227073
H      2.77408302    -0.34225033     2.15458059
H      2.80516713     0.00449912     0.41763050
H      0.38411578    -0.74136676     3.07101944
H     -0.05379780    -2.46261080     0.94696135
H      1.59513979    -2.32329619     0.27837028
H      1.93618378    -4.14009111     3.42391202
H      0.53452084    -4.35053519     2.33794198
H      2.18685557    -4.32360943     1.66712299
      26
Molecule       5989 -2360.14719921   CCCC(C)(C)CC
C     -0.14446439     1.66268153     0.01247941
C      0.02810817     0.13979547     0.00251158
C     -1.32014485    -0.59333891     0.01151125
C     -1.30094911    -2.14565840     0.00292946
C     -0.59829447    -2.66462241    -1.26573447
C     -0.57407582    -2.67822797     1.25216201
C     -2.78692371    -2.59801228     0.01478589
C     -3.06405064    -4.10570925     0.00939479
H      0.82288596     2.17492678     0.00591149
H     -0.70789357     2.00320900    -0.86355454
H     -0.69080574     1.99358452     0.90290678
H      0.60895700    -0.14783339    -0.88168383
H      0.62588152    -0.15739814     0.87214405
H     -1.88597711    -0.26424162     0.89479373
H     -1.90282125    -0.25475806    -0.85711433
H      0.44642364    -2.34239269    -1.30606749
H     -0.59708648    -3.75808988    -1.30481941
H     -1.09598764    -2.29840857    -2.17129551
H     -1.05425104    -2.32190947     2.17103121
H     -0.57218891    -3.77205470     1.27937288
H      0.47124791    -2.35631006     1.27590352
H     -3.26784029    -2.15657701     0.89783526
H     -3.28466656    -2.14721735    -0.85409755
H     -4.14335725    -4.28944045     0.01874446
H     -2.66034461    -4.59676086    -0.88112542
H     -2.64342367    -4.60619420     0.88673396
      24
Molecule       5990 -2173.37088829   CCCC(C)(C)CO
C      0.02198487     1.63453642     0.08252135
C     -0.00737674     0.10550258    -0.01222867
C      0.70179539    -0.56273319     1.17285306
C      0.73521723    -2.11069797     1.18457205
C     -0.68708955    -2.69911119     1.24036111
C      1.48641148    -2.66191970    -0.04187162
C      1.49411667    -2.52406642     2.45894362
O      1.56251656    -3.94186416     2.53386865
H      1.05099450     2.01108760     0.10013909
H     -0.48702193     2.09726414    -0.76887344
H     -0.47156892     1.98480346     0.99612666
H     -1.04923808    -0.23147902    -0.06317695
H      0.46205400    -0.20538691    -0.95276674
H      1.73639363    -0.19192082     1.21090342
H      0.22413512    -0.21780334     2.10139955
H     -1.24223279    -2.50026887     0.31907747
H     -0.64432123    -3.78139064     1.38323407
H     -1.25655446    -2.27208542     2.07442468
H      2.48027439    -2.20738262    -0.13093036
H      1.61908414    -3.74252984     0.04899920
H      0.94297751    -2.46378247    -0.97026403
H      2.50513658    -2.08564097     2.43591299
H      0.97430720    -2.11174128     3.33910568
H      2.03842011    -4.17804353     3.33455528
      24
Molecule       5991 -2170.79056935   CCCC(C)(C)OC
C     -0.01715104     1.55854090     0.15776593
C      0.02340255     0.03362839     0.02023141
C     -1.37828172    -0.58065627    -0.06583666
C     -1.43446097    -2.12145610    -0.08534060
C     -2.90524875    -2.56881183    -0.12895264
C     -0.66746743    -2.69813181    -1.28817104
O     -0.82794698    -2.50486793     1.15969896
C     -0.66284403    -3.87871355     1.41959784
H      0.99116802     1.98039301     0.21766806
H     -0.52108079     2.02323983    -0.69766030
H     -0.55837716     1.86091934     1.06138826
H      0.60444106    -0.22973979    -0.87191697
H      0.54749660    -0.40629971     0.87434922
H     -1.96541157    -0.24464432     0.79819409
H     -1.89389117    -0.20528386    -0.95923290
H     -3.39508889    -2.18112714    -1.02768810
H     -3.00104785    -3.65842089    -0.15043700
H     -3.44307763    -2.19237312     0.74620098
H      0.40595086    -2.51373235    -1.19617614
H     -0.82072663    -3.77668948    -1.38825491
H     -1.01674389    -2.23263572    -2.21507017
H      0.01672320    -4.36811416     0.70764705
H     -0.22241248    -3.95322712     2.41773904
H     -1.61339563    -4.43096322     1.42401964
      24
Molecule       5992 -2178.37904136   CCCC(C)(O)CC
C      0.14867969     1.63020377    -0.01238509
C     -0.00179563     0.10606515    -0.01486614
C      0.59594648    -0.54715930     1.23656774
C      0.66531141    -2.09168387     1.21857004
C     -0.72077500    -2.72226462     1.05965815
O      1.40809069    -2.53220269     0.07062168
C      1.36620364    -2.57341475     2.51077391
C      1.60116609    -4.08410211     2.60072268
H      1.20332499     1.92600796     0.02730866
H     -0.28691174     2.07483912    -0.91276388
H     -0.35012026     2.07913992     0.85417744
H     -1.06480897    -0.14830699    -0.09702990
H      0.48493227    -0.31882025    -0.89950225
H      1.62079094    -0.17015186     1.37598533
H      0.03911447    -0.22580058     2.12698437
H     -1.18415648    -2.40410381     0.12338231
H     -0.64714864    -3.81162301     1.03718014
H     -1.37453124    -2.43344916     1.88832624
H      2.29397788    -2.15818936     0.13616919
H      2.33432947    -2.05568350     2.57459144
H      0.78708440    -2.22915730     3.37687739
H      2.08875321    -4.45063243     1.69330503
H      2.23912784    -4.32533353     3.45644941
H      0.66557861    -4.63726947     2.72475551
      22
Molecule       5993 -1992.14678115   CCCC(C)(O)CO
C      0.08999300     1.61598377    -0.02381083
C      0.00866642     0.08683777    -0.01730039
C      0.61347355    -0.52465764     1.25238566
C      0.69379824    -2.05892707     1.25753641
C     -0.68556101    -2.72698026     1.12589310
O      1.52508274    -2.43248400     0.15850678
C      1.38322797    -2.52680350     2.54940889
O      1.62072261    -3.92756844     2.41395298
H      1.12937305     1.95795928     0.03543138
H     -0.34550708     2.03365352    -0.93704821
H     -0.44758257     2.04840862     0.82811940
H     -1.03959391    -0.21789334    -0.11705489
H      0.53555422    -0.31968581    -0.88660269
H      1.63361997    -0.13889628     1.37582447
H      0.04215114    -0.19610177     2.13104593
H     -1.11420267    -2.52127391     0.14308129
H     -0.58962548    -3.80998661     1.23970625
H     -1.37863560    -2.36435535     1.89307770
H      1.79597659    -3.34202102     0.33727972
H      2.33043228    -1.98240391     2.66462929
H      0.74952022    -2.31658781     3.42382530
H      2.26358233    -4.19638098     3.07514983
      24
Molecule       5994 -2174.10256433   CCOC(C)(C)CC
C      0.06934361     1.55612273     0.15780720
C     -0.07711788     0.04633504     0.03903692
O      0.63977542    -0.53726393     1.10883538
C      0.72444775    -1.96886191     1.18330639
C     -0.66892747    -2.62012735     1.17841598
C      1.57443397    -2.51918749     0.02555192
C      1.46114508    -2.22610680     2.51450557
C      0.75306553    -1.69698433     3.76476967
H      1.12245280     1.84516901     0.09747428
H     -0.47756294     2.05841986    -0.64607767
H     -0.32483688     1.90403590     1.11703865
H     -1.14144014    -0.23056901     0.07722094
H      0.31093224    -0.29167899    -0.93381839
H     -1.14636294    -2.54691012     0.19700789
H     -0.58801958    -3.68370306     1.42397684
H     -1.32593197    -2.14796531     1.91321905
H      2.54738194    -2.01965297    -0.00063794
H      1.74157056    -3.59355334     0.15153406
H      1.08737810    -2.37656230    -0.94352676
H      1.63638767    -3.30458585     2.60814137
H      2.44691175    -1.75309559     2.43406411
H      0.52498507    -0.63441487     3.65291006
H     -0.18372178    -2.22751044     3.96262405
H      1.38977386    -1.82057819     4.64634994
      22
Molecule       5995 -1986.03672145   CCOC(C)(C)CO
C      0.07956390     1.55246273     0.18204827
C      0.00212438     0.04378615     0.00295215
O      0.65852096    -0.55142998     1.10536388
C      0.71928740    -1.98138107     1.16266226
C     -0.67794621    -2.60873188     1.26579736
C      1.50901357    -2.56746673    -0.01604965
C      1.49167760    -2.20855289     2.47293671
O      1.64168104    -3.60444612     2.68405750
H      1.12226356     1.88076723     0.21980236
H     -0.41672111     2.06241801    -0.64930677
H     -0.40598986     1.85292238     1.11499821
H     -1.04972574    -0.27469446    -0.05041462
H      0.47842396    -0.24692308    -0.94533257
H     -1.22341067    -2.55426929     0.31940908
H     -0.58611324    -3.66095024     1.54467547
H     -1.26497305    -2.09641910     2.03470418
H      2.45137670    -2.02551573    -0.14461970
H      1.73802811    -3.61675375     0.18376406
H      0.94787145    -2.51456642    -0.95331015
H      2.46486348    -1.70327832     2.39129724
H      0.93133373    -1.73207263     3.29025966
H      2.12379343    -3.73340809     3.50501049
      22
Molecule       5996 -1981.71129868   COC(C)(C)CCO
C     -0.05750501     1.33942397    -0.13316531
O      0.06840882    -0.05627235     0.01217539
C      0.74251496    -0.55405082     1.18031973
C      2.16987150     0.01092900     1.29225549
C     -0.05979796    -0.22684212     2.45049741
C      0.75735314    -2.08035449     0.97173108
C      1.49620025    -2.56679178    -0.27821909
O      1.41363309    -3.97883492    -0.42589547
H      0.91325999     1.84678072    -0.22177723
H     -0.61453952     1.50367240    -1.05956109
H     -0.61744263     1.80562132     0.68965786
H      2.16592751     1.06443412     1.58654985
H      2.73352412    -0.53786888     2.05284586
H      2.70439209    -0.07412861     0.34232905
H     -1.08686063    -0.59177170     2.35673651
H      0.39745271    -0.70373615     3.32289095
H     -0.09198602     0.84893725     2.64642163
H      1.19305526    -2.56260093     1.85378376
H     -0.28726682    -2.41316860     0.90702993
H      1.11155114    -2.04263396    -1.16258032
H      2.56630660    -2.34931272    -0.20561531
H      0.48803983    -4.20154618    -0.56753726
      22
Molecule       5997 -1980.97899513   COCC(C)(C)CO
C      0.00549924     1.39377823     0.04577305
O      0.00320165    -0.01105792     0.00373715
C      0.66258646    -0.59733100     1.10494559
C      0.61429622    -2.12759156     0.97860204
C     -0.84888851    -2.60556423     0.97170299
C      1.32751121    -2.56838869    -0.31228358
C      1.34556899    -2.70479428     2.20140020
O      1.32255588    -4.12273949     2.12431156
H      1.02888674     1.80250566     0.03639346
H     -0.52436530     1.75003807    -0.84118593
H     -0.50579338     1.77791786     0.94326286
H      1.71141095    -0.25193296     1.14359821
H      0.18026289    -0.27818736     2.04639721
H     -1.38519218    -2.17927382     0.12112073
H     -0.89441605    -3.69514705     0.91369339
H     -1.36677584    -2.29450883     1.88682974
H      2.37029291    -2.22926726    -0.31888542
H      1.32770173    -3.65728858    -0.39545095
H      0.83074247    -2.14280483    -1.18688150
H      2.38291401    -2.33133879     2.21900726
H      0.85141900    -2.35577561     3.12332867
H      1.78645674    -4.47261170     2.88975647
      22
Molecule       5998 -1978.16022260   COCC(C)(C)OC
C     -0.11513486     1.40634801     0.01078220
O     -0.00313027     0.00428739     0.00209151
C     -1.25351199    -0.64812075     0.01058296
C     -1.03834955    -2.17019740     0.00022109
C     -0.29539730    -2.58547456    -1.27690560
C     -0.27103609    -2.59930525     1.25822074
O     -2.38832772    -2.65284446     0.01050805
C     -2.57860427    -4.04855850     0.00544078
H      0.89769353     1.81672141     0.00320366
H     -0.65673278     1.77836957    -0.87333587
H     -0.63947678     1.76870107     0.90920286
H     -1.83380102    -0.37465798     0.90626093
H     -1.85089807    -0.36499209    -0.87073779
H      0.63488650    -2.01872183    -1.35842499
H     -0.04626339    -3.65032254    -1.27700402
H     -0.90982894    -2.37196408    -2.15719271
H     -0.86844393    -2.39560335     2.15244364
H     -0.02196244    -3.66404037     1.24182447
H      0.66063469    -2.03327820     1.32809226
H     -2.14958987    -4.53893467     0.89054721
H     -3.65953062    -4.21270631     0.01408302
H     -2.16515067    -4.53035501    -0.89169468
      20
Molecule       5999 -1799.18322686   COCC(C)(O)CO
C     -0.21123752     1.38709920     0.72191212
O     -0.21236041     0.00734157     0.99757724
C      0.86829977    -0.67532905     0.39852865
C      0.76094862    -2.16729403     0.72249064
C     -0.51311811    -2.77740686     0.12374875
O      1.92214549    -2.75136814     0.13858602
C      0.81539461    -2.38498979     2.24171366
O      0.96204336    -3.79145939     2.44095944
H     -0.28579472     1.58637903    -0.35872007
H     -1.07926384     1.82287112     1.22273638
H      0.70051458     1.87821428     1.09735348
H      0.86147516    -0.54370364    -0.69568576
H      1.83194061    -0.29160186     0.77061091
H     -0.45476721    -2.74545751    -0.96774574
H     -0.61916122    -3.81902124     0.43759120
H     -1.39597055    -2.21904962     0.44637047
H      2.03471334    -3.59971766     0.58600861
H      1.68034668    -1.84285838     2.64978901
H     -0.09541090    -2.00237415     2.71783574
H      1.18164248    -3.94965927     3.36265123
      18
Molecule       6000 -1776.00930217   CC(=O)C(C)(C)C#C
C      0.24930048     1.49821538     0.03628910
C     -0.11349668     0.02187818     0.04635139
O     -0.49592256    -0.52085421     1.05246361
C     -0.01580681    -0.75451758    -1.30003865
C     -1.34211106    -0.48089439    -2.06342450
C      1.18812068    -0.29626755    -2.15557239
C      0.09839844    -2.18875729    -1.03336718
C      0.21203474    -3.37294378    -0.86678967
H      1.33540227     1.61438039    -0.04853143
H     -0.19613570     2.02880447    -0.81026042
H     -0.08233027     1.94668718     0.97329844
H     -1.45560008     0.58577115    -2.28055968
H     -1.33996234    -1.02532188    -3.01139991
H     -2.19946617    -0.81472693    -1.47460166
H      2.13152312    -0.44631654    -1.62344746
H      1.22653035    -0.88275620    -3.07720965
H      1.10265722     0.75889736    -2.42850520
H      0.30527338    -4.41655632    -0.69413708
      17
Molecule       6001 -1693.88964800   CC(=O)C(C)(C)C#N
C      0.20043660     1.50624323     0.03660137
C     -0.10671082     0.02034858     0.04854027
O     -0.44277594    -0.55266393     1.05327067
C     -0.00884591    -0.74082621    -1.30572061
C     -1.33378494    -0.49194160    -2.07605199
C      1.20319938    -0.29597554    -2.15522028
C      0.10929978    -2.18027140    -1.02981015
N      0.22225789    -3.31923260    -0.87510104
H      1.28185219     1.65994174    -0.04938445
H     -0.26574059     2.02015858    -0.80886700
H     -0.14393043     1.94232817     0.97464889
H     -1.44764739     0.57192686    -2.30154464
H     -1.32539695    -1.04353967    -3.01955699
H     -2.19260920    -0.82273439    -1.48782613
H      2.14269651    -0.44315871    -1.61606191
H      1.24682433    -0.88231747    -3.07646806
H      1.11488255     0.75844316    -2.42754206
      16
Molecule       6002 -1592.65040782   CC(=O)C(C)(O)C#C
C      0.74415762     1.16937559     0.21187118
C     -0.32548896     0.13336557    -0.04304152
O     -1.23685802    -0.08380940     0.71437794
C     -0.18863136    -0.68899723    -1.36598387
C     -1.55172895    -1.24189397    -1.79790065
O      0.34220675     0.21572018    -2.33667116
C      0.76436321    -1.77377425    -1.09834740
C      1.55642786    -2.65567487    -0.89486437
H      1.73836795     0.73697763     0.06715707
H      0.64724876     1.98061227    -0.51550139
H      0.63606051     1.55820924     1.22479385
H     -2.21899699    -0.40875762    -2.03150869
H     -1.43773830    -1.87039538    -2.68548637
H     -1.99378746    -1.83266703    -0.99464168
H      0.65392931    -0.30633346    -3.08373795
H      2.25188931    -3.43742754    -0.71043598
      15
Molecule       6003 -1507.44779963   CC(=O)C(C)(O)C#N
C      0.02422199     1.44976523    -0.32257829
C      0.06430199    -0.01002184     0.06312125
O      1.05988846    -0.58434933     0.42096512
C     -1.29781872    -0.78322273     0.03329368
C     -1.71566354    -1.04124468     1.49004482
O     -2.34489498    -0.04087115    -0.57098118
C     -1.09840294    -2.05745504    -0.68398269
N     -0.97912097    -3.02669026    -1.30162479
H      0.99478202     1.90083041    -0.11515089
H     -0.20296290     1.54925543    -1.39019261
H     -0.77307947     1.97412610     0.21119795
H     -1.88491478    -0.08245292     1.98764527
H     -2.64398006    -1.61516438     1.50841259
H     -0.92940648    -1.58791297     2.01203215
H     -2.24743352    -0.07803062    -1.52908160
      17
Molecule       6004 -1676.17819324   CC(C)(C#C)C(N)=O
C      0.44628061     1.57862241     0.57853389
C      0.23873395     0.10222373     0.16017972
C      0.51251720    -0.82894750     1.36673754
C     -1.13031753    -0.09249533    -0.31942305
C     -2.26050014    -0.24923509    -0.70316512
C      1.31260669    -0.22241552    -0.92165792
N      0.85203034    -0.63089791    -2.12819207
O      2.49460038    -0.10395506    -0.66048844
H      1.48637918     1.71856950     0.87947227
H      0.22581854     2.25645435    -0.25052981
H     -0.21311258     1.82967535     1.41339220
H     -0.14706570    -0.57038352     2.19914998
H      0.33951264    -1.87560496     1.10225298
H      1.55322477    -0.71208460     1.67536113
H     -3.26232913    -0.38442637    -1.02959023
H     -0.13331066    -0.71797528    -2.31024714
H      1.52245563    -0.84789672    -2.84683938
      16
Molecule       6005 -1593.96127510   CC(C)(C#N)C(N)=O
C      0.53174974     1.61274652     0.57473182
C      0.24712524     0.17211680     0.08838655
C      0.31906951    -0.82213242     1.27131970
C     -1.08315287     0.11243147    -0.52635712
N     -2.11691869     0.05562735    -1.04279795
C      1.36762575    -0.21610572    -0.92582441
N      0.97539170    -0.54164120    -2.17971727
O      2.52542792    -0.21173477    -0.55944070
H      1.55039519     1.64797784     0.96486053
H      0.44343547     2.33209687    -0.24346277
H     -0.17156091     1.89407437     1.36231387
H     -0.38346030    -0.53089233     2.05599165
H      0.07919033    -1.83886551     0.94972734
H      1.33567425    -0.80995881     1.66809614
H      0.00987694    -0.53879128    -2.46286114
H      1.68665437    -0.79476171    -2.84613942
      15
Molecule       6007 -1470.55212538   CC(N)(C#N)C(N)=O
C      0.57845574     1.30735710     0.64194088
C      0.07566298    -0.05852513     0.12073710
N      0.08682276    -1.01798540     1.22814784
C     -1.29620249     0.07973826    -0.38860781
N     -2.34863422     0.19495981    -0.85333098
C      1.05558120    -0.50228788    -1.02081296
N      0.68597226    -0.23097992    -2.29342141
O      2.11284533    -1.01400790    -0.70988512
H      1.60819469     1.18453396     0.98663065
H      0.55875374     2.06505800    -0.14511323
H     -0.04464132     1.62869117     1.47794643
H     -0.37195992    -1.87853890     0.93843665
H      1.06590070    -1.26482805     1.37069840
H     -0.24136370     0.08679655    -2.52207956
H      1.30226047    -0.51472829    -3.03841475
      15
Molecule       6008 -1489.26257521   CC(O)(C#C)C(N)=O
C     -0.20423127     1.59963686    -0.06659815
C      0.03368312     0.08334308    -0.03221016
O      0.88564521    -0.27558293     1.06729227
C     -1.23248483    -0.64995302     0.05732756
C     -2.26785714    -1.24725233     0.18392312
C      0.75142002    -0.34723396    -1.35009829
N      1.73167762    -1.26079515    -1.16656955
O      0.41148360     0.10445306    -2.42359701
H      0.76005781     2.11410817    -0.04776093
H     -0.73484578     1.86812188    -0.98069041
H     -0.79158255     1.90830868     0.80205595
H      0.32810882    -0.38944704     1.84371762
H     -3.18338621    -1.77858331     0.27401624
H      2.01364257    -1.50591868    -0.23300158
H      2.26741200    -1.55874694    -1.96430320
      14
Molecule       6010 -1404.77972038   CC(O)(C#N)C(N)=O
C     -0.07945851     1.55537876    -0.02369669
C      0.03039051     0.02412980    -0.00804245
O      0.78396142    -0.33514114     1.14876527
C     -1.30744164    -0.59308871     0.05626463
N     -2.33375470    -1.10989205     0.17510043
C      0.71677288    -0.42359560    -1.33705357
N      1.98399865    -0.86730520    -1.16599100
O      0.13717119    -0.33115438    -2.39672856
H      0.92765420     1.98018596    -0.00906259
H     -0.59495135     1.87792714    -0.92910044
H     -0.62381140     1.89868834     0.85783125
H      0.58464014    -1.25142309     1.37408671
H      2.41180660    -0.82357125    -0.25658509
H      2.53335230    -1.08744584    -1.98031388
      18
Molecule       6011 -1754.89988364   CC(=O)C(C)(C)C=O
C      0.86036492     1.03534877     0.31843343
C     -0.42982198     0.46373890    -0.23607248
O     -1.50897840     0.76446838     0.21447296
C     -0.31480761    -0.55445826    -1.41045750
C     -1.70390166    -0.79868948    -2.01454854
C      0.70287973    -0.07707684    -2.46027722
C      0.17344115    -1.85312812    -0.75776813
O      1.32321590    -2.20516371    -0.70006873
H      1.62526517     0.26111706     0.42613178
H      1.25960503     1.78741380    -0.37100930
H      0.65718200     1.51165908     1.27815656
H     -2.09906857     0.12373523    -2.44745165
H     -1.65117569    -1.55570002    -2.80344605
H     -2.41217090    -1.12934050    -1.25205307
H      1.71603659    -0.05772833    -2.05705166
H      0.70220296    -0.76236405    -3.31294843
H      0.44428610     0.91991452    -2.82931360
H     -0.63895907    -2.46342970    -0.30423089
      16
Molecule       6012 -1573.95439070   CC(=O)C(C)(O)C=O
C     -0.80706096     0.35636208     0.68774877
C      0.35637096     0.15177363    -0.24460884
O      1.44227078     0.66475470    -0.08015778
C      0.16935585    -0.74662194    -1.49418516
C     -1.04627673    -0.29543005    -2.32517346
O      1.34058502    -0.70723585    -2.26078042
C     -0.04217093    -2.19782137    -1.01579199
O     -1.04174628    -2.61151906    -0.48969661
H     -0.45168580     0.76405891     1.63485002
H     -1.50416205     1.07176340     0.23606268
H     -1.35607073    -0.57633425     0.83801772
H     -0.97871071     0.77166470    -2.55313131
H     -1.04870724    -0.84587322    -3.26916480
H     -1.97845629    -0.50303770    -1.79612154
H      1.96141274    -0.15660554    -1.75230369
H      0.84247897    -2.83683825    -1.22249841
      17
Molecule       6013 -1650.28966259   CC(C)(C=O)C(N)=O
C      0.25729531     1.55739063     0.11421699
C      0.09675380     0.03870404     0.01424374
C      0.43007941    -0.65126240     1.36110142
C     -1.36050741    -0.32281696    -0.30722721
O     -2.26235600     0.47276554    -0.33541856
C      0.94038913    -0.65927951    -1.07632389
N      1.67526242     0.13931357    -1.89551413
O      0.91682841    -1.87109895    -1.19709641
H      1.28644867     1.83002850     0.36875390
H     -0.03363078     2.05955036    -0.81330509
H     -0.39888377     1.94797369     0.89520230
H     -0.23569239    -0.28913814     2.15020648
H      0.32954864    -1.73397208     1.27001636
H      1.46100589    -0.42738796     1.65250056
H     -1.51837605    -1.40404431    -0.49699919
H      1.70763883     1.13781038    -1.80454688
H      2.21764742    -0.30504261    -2.61828023
      15
Molecule       6014 -1464.22682993   CC(O)(C=O)C(N)=O
C     -0.00290329     1.58857297     0.03617677
C      0.04515520     0.06673322    -0.00179060
O      0.77306778    -0.37621420     1.14934486
C     -1.36373229    -0.54777869     0.06296425
O     -2.38305868     0.07415058     0.15886518
C      0.69355218    -0.41328714    -1.31653164
N      2.00346921    -0.74842040    -1.20770725
O      0.04245184    -0.47474464    -2.34235165
H      1.01128341     1.99518231     0.06161304
H     -0.51910898     1.96155404    -0.84989003
H     -0.54514376     1.91909261     0.92390176
H      0.68853053    -1.33586187     1.21581315
H     -1.35746504    -1.66426052     0.06850522
H      2.48449615    -0.60742394    -0.33514222
H      2.51649210    -0.99250447    -2.03880143
      22
Molecule       6015 -2078.24045279   CC(C)C(C)(C)C#C
C      0.04600132     1.56866394     0.03232282
C     -0.00336498     0.03396423     0.05092097
C      0.86169718    -0.50733416     1.19951556
C     -1.47177619    -0.52899261     0.04781001
C     -1.46054443    -2.07713796     0.01360053
C     -2.29011796    -0.05839723     1.27360993
C     -2.14325385    -0.06357027    -1.17356451
C     -2.69881016     0.29585441    -2.17823554
H      1.07197995     1.91023012    -0.13853894
H     -0.58447792     1.97987756    -0.75998423
H     -0.28219567     1.99464638     0.98669414
H      0.44011168    -0.31897357    -0.88956052
H      0.47199789    -0.20915886     2.17864731
H      0.94570533    -1.59681376     1.18565948
H      1.87519305    -0.10087916     1.11946665
H     -1.08252723    -2.48676312     0.95415729
H     -2.47358307    -2.45924870    -0.13816102
H     -0.83441837    -2.44721120    -0.80380078
H     -2.38552855     1.02919979     1.30080180
H     -3.29850231    -0.47977171     1.23524272
H     -1.82124268    -0.39041774     2.20458956
H     -3.18939825     0.61675589    -3.06363115
      21
Molecule       6016 -1997.31243910   CC(C)C(C)(C)C#N
C     -0.03432029     1.55837180     0.07647533
C     -0.04167153     0.02563988    -0.02086616
C     -1.47444720    -0.51033622     0.11510352
C      0.69577872    -0.50850566    -1.30135971
C      0.76934817    -2.05413572    -1.30010040
C      0.05136557    -0.02253382    -2.62008282
C      2.08281814    -0.00897874    -1.25799574
N      3.17361704     0.37322769    -1.22312833
H      0.97341424     1.96745650    -0.03521309
H     -0.67574943     2.01527381    -0.68452178
H     -0.41664854     1.87144186     1.05280310
H      0.53738252    -0.36028633     0.82836854
H     -2.11695611    -0.16610310    -0.70196487
H     -1.51579995    -1.60199296     0.14410640
H     -1.91396861    -0.14270393     1.04749323
H     -0.22414908    -2.48342416    -1.44974337
H      1.41417924    -2.40697859    -2.10914855
H      1.17294257    -2.42909968    -0.35534566
H      0.03786489     1.06715310    -2.68758218
H      0.61050128    -0.40486181    -3.47821925
H     -0.97537569    -0.38988453    -2.69561751
      20
Molecule       6017 -1874.37831404   CC(C)C(C)(N)C#N
C     -0.05770219     1.55498461    -0.02726909
C      0.02775520     0.02240751    -0.02257886
C      0.64166406    -0.48469134    -1.33473920
C      0.78920482    -0.52389936     1.24170392
C      0.80023512    -2.06628741     1.27669351
N      2.17781683    -0.06475194     1.39417020
C      0.04994300    -0.06137155     2.43813180
N     -0.55401881     0.29922382     3.35496775
H      0.92988701     2.01141361    -0.16142341
H     -0.68378350     1.89529965    -0.85722361
H     -0.49088529     1.94075184     0.89961535
H     -0.99484179    -0.37052548     0.04895396
H      1.68717964    -0.17108237    -1.43595853
H      0.60182056    -1.57292013    -1.42620125
H      0.09739834    -0.06432191    -2.18562343
H      1.42484460    -2.45620155     0.46873125
H      1.21564067    -2.41215031     2.22468283
H     -0.20906027    -2.46875087     1.16055538
H      2.73021891    -0.39270102     0.60798982
H      2.22508056     0.94913628     1.39679832
      20
Molecule       6018 -1894.28793448   CC(C)C(C)(O)C#C
C     -0.01287914     1.56471089    -0.04697188
C      0.02062806     0.02962164    -0.02561612
C      0.65300947    -0.50746078    -1.31708216
C      0.75356536    -0.50589550     1.24828387
C      0.84867150    -2.03901357     1.26691223
O      2.11081038    -0.04368387     1.28305158
C      0.03967558    -0.05510973     2.45584661
C     -0.53188756     0.32000326     3.44542285
H      0.99485036     1.97717929    -0.17338848
H     -0.61410447     1.92115478    -0.88858332
H     -0.44232904     1.97337081     0.87189559
H     -1.01357797    -0.33214077     0.04182641
H      1.72610826    -0.29395701    -1.33297641
H      0.51742138    -1.58599848    -1.43035166
H      0.19737984    -0.02613155    -2.18800272
H      1.50600774    -2.37936511     0.46456111
H      1.26765715    -2.36960129     2.21931103
H     -0.13870402    -2.49037350     1.14016185
H      2.09952740     0.88495348     1.53697310
H     -1.03480544     0.64578863     4.32250526
      19
Molecule       6019 -1812.05909366   CC(C)C(C)(O)C#N
C      0.01807005     1.56190658     0.02311955
C      0.01588947     0.02566099     0.03596135
C      0.82053220    -0.50638248     1.22970775
C     -1.43775466    -0.54449265     0.02654577
C     -1.48274412    -2.07789340     0.04801128
O     -2.18133272    -0.12130128     1.16431949
C     -2.12226077    -0.07530228    -1.20702831
N     -2.65498103     0.30769880    -2.15880530
H      1.04014651     1.93622582    -0.08183135
H     -0.57171339     1.96587237    -0.80498127
H     -0.37397454     1.96900352     0.96283916
H      0.48561360    -0.32139502    -0.89336173
H      0.29547097    -0.30295014     2.16776253
H      0.99958308    -1.58240021     1.16473482
H      1.79600228    -0.01298584     1.27200734
H     -1.10732688    -2.43740356     1.00733517
H     -2.51263676    -2.42057614    -0.06911485
H     -0.87600519    -2.49623474    -0.75865481
H     -2.29079296     0.83517881     1.12335235
      19
Molecule       6020 -1751.00053980   CC(N)C(C)(N)C#N
C      0.08632296     1.56481916    -0.04736919
C      0.00285703     0.03693262     0.08072083
N      0.67726052    -0.49307478     1.26886416
C     -1.47282658    -0.50480793     0.03480541
C     -2.27716177    -0.10783829     1.28622868
N     -2.23449404    -0.08743059    -1.15052682
C     -1.38794857    -1.98191598    -0.02315074
N     -1.32466465    -3.13189715    -0.11150576
H      1.13653762     1.86968270    -0.08316026
H     -0.39593555     1.93889373    -0.95556603
H     -0.37225530     2.06536674     0.81266538
H      0.50301506    -0.40561646    -0.78947171
H      1.67776560    -0.54940815     1.11570071
H      0.54006529     0.12427444     2.06334378
H     -2.37494453     0.98087802     1.34446418
H     -3.27889866    -0.53731533     1.22946344
H     -1.78812461    -0.47024086     2.19177949
H     -2.40081301     0.91303065    -1.11676928
H     -1.71258695    -0.28238438    -2.00021325
      20
Molecule       6021 -1894.56717619   CC(O)C(C)(C)C#C
C     -0.15459206     1.53681704    -0.08462418
C     -0.01248068     0.01809065    -0.01094103
O      0.55847781    -0.50203607    -1.20706446
C      0.76494530    -0.50847680     1.24834340
C      0.73325828    -2.05444357     1.22870914
C      2.23304068    -0.02612953     1.24283133
C      0.09246716    -0.03241866     2.46014531
C     -0.46568060     0.34496676     3.45683496
H      0.82125172     2.02520100    -0.19372800
H     -0.76370431     1.80587332    -0.95190175
H     -0.62852229     1.93305681     0.81598808
H     -1.01364786    -0.42570379     0.03704888
H      1.29979667     0.06168276    -1.45105172
H      1.17719441    -2.41753237     0.29928978
H      1.28867425    -2.46223387     2.07753587
H     -0.29538083    -2.42165863     1.28789092
H      2.30581015     1.06255513     1.30355628
H      2.77095195    -0.44268070     2.09823709
H      2.73617660    -0.36669123     0.33220418
H     -0.95669861     0.67840575     4.33741781
      19
Molecule       6022 -1813.19237576   CC(O)C(C)(C)C#N
C      0.12640918     1.53735709    -0.08298082
C      0.02426624     0.01640156    -0.00287832
O      0.76498577    -0.50045694     1.09311142
C     -1.44519529    -0.54225046     0.03665373
C     -1.39451832    -2.08495245    -0.03180411
C     -2.19190330    -0.09649408     1.31234174
C     -2.16367472    -0.04221752    -1.14436416
N     -2.71874466     0.35223001    -2.07910564
H      1.17771898     1.82705005    -0.16016986
H     -0.40668731     1.92807201    -0.95316013
H     -0.29155257     2.01601683     0.81056582
H      0.49516146    -0.41507477    -0.89379092
H      0.63676307     0.08619128     1.84563128
H     -0.80175994    -2.45739323     0.80592676
H     -2.40001099    -2.51001376     0.02085240
H     -0.92915336    -2.42056449    -0.96268968
H     -2.29204866     0.98984188     1.37206633
H     -3.19615028    -0.52641877     1.33691014
H     -1.65000348    -0.45406291     2.19242283
      18
Molecule       6023 -1693.82626955   CC(O)C(C)(N)C#N
C      0.10940425     1.56346551    -0.09567553
C      0.04898798     0.03673035    -0.01191395
O      0.73963103    -0.44789463     1.12049428
C     -1.41137687    -0.53310819     0.02162575
C     -1.37327256    -2.06989189    -0.02474036
N     -2.01191778    -0.11035214     1.29920398
C     -2.17902140    -0.03530278    -1.13997506
N     -2.79428688     0.36973319    -2.03177821
H      1.15580845     1.87772138    -0.10372285
H     -0.37627822     1.94021138    -1.00036915
H     -0.36531257     2.02720427     0.77619924
H      0.55023204    -0.39151892    -0.88707773
H      0.14527834    -0.28707906     1.86884591
H     -0.76301893    -2.43176523     0.80372129
H     -2.38205942    -2.48640326     0.05066966
H     -0.93361847    -2.41321603    -0.96394098
H     -2.31000980     0.85901529     1.25433059
H     -2.83907692    -0.66324017     1.49999224
      18
Molecule       6024 -1707.78961025   CC(O)C(C)(O)C#C
C      0.02027280     1.56531513    -0.12954569
C     -0.04086347     0.04352474    -0.01325532
O      0.51036675    -0.58326367    -1.16135112
C      0.74931857    -0.49801748     1.21684326
C      0.84806311    -2.02869871     1.16846989
O      2.09687178    -0.02020467     1.21610287
C      0.06048686    -0.06791901     2.44427470
C     -0.48212899     0.30544971     3.45050697
H      1.05283451     1.88722807    -0.29298280
H     -0.58076001     1.90684586    -0.97964603
H     -0.37356528     2.04844929     0.76925630
H     -1.08901552    -0.26803560     0.12707636
H      0.13926992    -0.15645258    -1.93916364
H      1.41200938    -2.31841968     0.28171607
H      1.36031438    -2.38876724     2.06265380
H     -0.14693080    -2.47831780     1.12179532
H      2.09315841     0.88134998     1.55351175
H     -0.96037279     0.62509985     4.34350860
      17
Molecule       6025 -1627.44957293   CC(O)C(C)(O)C#N
C      0.04804897     1.56018792    -0.10445099
C      0.00219836     0.04182046     0.02117436
O      0.53409559    -0.39705364     1.27347450
C     -1.44679559    -0.53528287     0.02632651
C     -1.42561063    -2.07465205    -0.01631423
O     -2.12909375    -0.06867051     1.17869960
C     -2.17867647    -0.03040440    -1.15191739
N     -2.72043222     0.33582820    -2.10386463
H      1.07895515     1.91700603     0.00088667
H     -0.31633331     1.88324900    -1.08261436
H     -0.57041679     2.02375943     0.66846518
H      0.55639220    -0.42395424    -0.80618173
H      1.28113696     0.16483569     1.49932574
H     -0.83215511    -2.44490639     0.82223371
H     -2.44521713    -2.45559366     0.06704417
H     -0.98549260    -2.43874087    -0.94911120
H     -1.48503622    -0.16626099     1.89486839
      20
Molecule       6026 -1863.95287173   CN(C)C(C)(C)C#N
C      0.02548973     1.48835818     0.05911303
N     -0.01895517     0.03064497     0.05661253
C      0.82316414    -0.52075205     1.10875291
C     -1.37814593    -0.54247609    -0.02779654
C     -1.31244353    -2.08045564    -0.16352737
C     -2.31776031    -0.16184909     1.14661882
C     -1.98749397    -0.03527160    -1.28065858
N     -2.49596788     0.34252311    -2.24709291
H      1.05818954     1.80857848    -0.11021113
H     -0.58568553     1.88637120    -0.75428751
H     -0.31325369     1.94494689     1.00585880
H      0.47743312    -0.28980670     2.13265813
H      0.91707182    -1.60384467     1.01354334
H      1.82564962    -0.09570302     1.00142757
H     -1.04317197    -2.54256948     0.78888521
H     -2.28997085    -2.46792709    -0.45893382
H     -0.57847811    -2.36339958    -0.92133129
H     -2.44734602     0.91983177     1.22093561
H     -3.30448732    -0.61139882     1.00800465
H     -1.90369111    -0.53090534     2.08899308
      22
Molecule       6027 -2053.92069581   CC(C)C(C)(C)C=O
C      0.02678463     1.51441863    -0.04893130
C     -0.05694527    -0.02087224    -0.01458560
C      0.88927850    -0.57183057     1.06350285
C     -1.51571190    -0.54456740     0.11340524
C     -1.56147089    -2.09046138     0.21631250
C     -2.29113226     0.05092563     1.30593944
C     -2.30651387    -0.23483384    -1.15676927
O     -1.85463418     0.14982743    -2.20400626
H      1.04610017     1.82607636    -0.29845320
H     -0.64120996     1.94060658    -0.80046029
H     -0.21597101     1.95573848     0.92397277
H      0.29655071    -0.38145889    -0.98815252
H      0.57076807    -0.28442288     2.07212526
H      0.96995678    -1.66153642     1.03431966
H      1.89563958    -0.16661658     0.91633591
H     -1.20892075    -2.42440637     1.19569372
H     -2.58592583    -2.46085990     0.09548668
H     -0.94115692    -2.55824818    -0.55453927
H     -2.36614527     1.13991470     1.24787598
H     -3.30941052    -0.35156844     1.34384910
H     -1.80376483    -0.20543477     2.25107910
H     -3.40019160    -0.43902537    -1.05302624
      20
Molecule       6028 -1870.19784596   CC(C)C(C)(O)C=O
C     -0.01744239     1.52579413    -0.15031230
C     -0.04341319    -0.00509339    -0.02287786
C      0.83952748    -0.45897618     1.14802093
C     -1.50174643    -0.52958209     0.09102043
C     -1.58763433    -2.06265525     0.20875837
O     -2.21664886     0.09257983     1.15750349
C     -2.29287538    -0.15708131    -1.16614454
O     -1.88958332    -0.31346563    -2.28875215
H      1.01315839     1.88530199    -0.22670430
H     -0.55276767     1.86593685    -1.04135278
H     -0.48121962     1.99375088     0.72277424
H      0.35327965    -0.43525152    -0.95015005
H      0.44975574    -0.09569134     2.10715255
H      0.93538451    -1.54644137     1.20836968
H      1.84775003    -0.04791572     1.03965800
H     -1.14310263    -2.40520549     1.14839819
H     -2.63313162    -2.38580671     0.19608948
H     -1.06377831    -2.54467802    -0.62084263
H     -1.90608369    -0.28182365     1.98744510
H     -3.30696267     0.24350813    -0.94562989
      20
Molecule       6029 -1870.00959312   CC(O)C(C)(C)C=O
C     -0.20932390     1.46990783     0.03640779
C     -0.02570526    -0.04702757     0.09221832
O      0.58170253    -0.52855416    -1.10881532
C      0.85815721    -0.55934258     1.25230558
C      0.99558782    -2.09955774     1.16360919
C      2.26565346     0.07179617     1.24908379
C      0.20940857    -0.28628775     2.60013060
O     -0.89511595     0.15741419     2.78864870
H      0.74413927     1.97989025    -0.12666108
H     -0.87322167     1.73056257    -0.79662021
H     -0.66974721     1.84212879     0.95346531
H     -1.01673948    -0.50803002     0.22055466
H      0.07363322    -0.18718847    -1.85084360
H      1.53972576    -2.36908806     0.25700357
H      1.54027026    -2.49369673     2.02823252
H      0.01350060    -2.58182843     1.12962931
H      2.23608952     1.15018072     1.42905689
H      2.89369483    -0.37849139     2.02459226
H      2.73891742    -0.10161426     0.27994112
H      0.86053684    -0.56928212     3.46178449
      18
Molecule       6030 -1687.22612495   CC(O)C(C)(O)C=O
C      0.00439479     1.48332316    -0.24691493
C     -0.05489750    -0.02800704    -0.03686522
O      0.56784896    -0.39959299     1.19750959
C     -1.49954427    -0.57502154     0.09419183
C     -1.49831045    -2.11356877     0.15813763
O     -2.12008484    -0.01285603     1.24011341
C     -2.34656430    -0.14237061    -1.09791048
O     -2.04533048    -0.34934697    -2.24537585
H      1.04332994     1.83189360    -0.21825842
H     -0.40404517     1.75920298    -1.22280911
H     -0.56133504     1.99886588     0.53356913
H      0.42948128    -0.54076347    -0.87873009
H      1.38720031     0.09646733     1.28410280
H     -0.84869271    -2.44781978     0.97025546
H     -2.51189557    -2.47908778     0.34380816
H     -1.13778118    -2.53469989    -0.78438648
H     -1.47184193    -0.09631188     1.95146680
H     -3.28820370     0.37503751    -0.81134572
      20
Molecule       6031 -1873.40943942   CC(=O)C(C)(C)CO
C     -0.00065641     1.49043031    -0.10455136
C      0.02527443    -0.02021026     0.06944526
O      1.07643946    -0.60276113     0.22558028
C     -1.31152726    -0.77992155     0.03964471
C     -2.07961389    -0.48019906     1.34847407
C     -2.15882350    -0.35523920    -1.17705739
C     -1.00272442    -2.28498758    -0.03646134
O     -2.23790786    -2.99153732    -0.05725949
H      0.96580234     1.89869049     0.19364199
H     -0.17432706     1.73449725    -1.15869779
H     -0.80244203     1.96222192     0.46968476
H     -2.39370809     0.56575413     1.40602475
H     -2.97097307    -1.11014085     1.39108169
H     -1.46450849    -0.70241433     2.22680627
H     -1.60770979    -0.49386247    -2.11387485
H     -3.05800451    -0.97329099    -1.22400003
H     -2.46452793     0.69259361    -1.11292117
H     -0.41158380    -2.49065319    -0.94046832
H     -0.38904940    -2.57469584     0.82548276
H     -2.04159066    -3.93211454    -0.05778277
      18
Molecule       6032 -1691.88287272   CC(=O)C(C)(O)CO
C      0.29827216     1.44995731     0.03824350
C     -0.19286754     0.02175203     0.01264759
O     -0.64464581    -0.53652494     0.98813084
C     -0.11146590    -0.74018329    -1.32111212
C     -1.53707473    -1.04790903    -1.81254348
O      0.58719921     0.05983185    -2.26457932
C      0.68344380    -2.03601768    -1.08281816
O      0.87404541    -2.62530488    -2.36641176
H      1.35647763     1.48471637    -0.23816726
H     -0.22610293     2.04354031    -0.71737223
H      0.14505764     1.87026039     1.03261622
H     -2.04618756    -0.11915368    -2.08411301
H     -1.49237431    -1.69187805    -2.69459376
H     -2.10965481    -1.55158539    -1.02974380
H      0.88464702    -0.55256112    -2.95001479
H      1.64937922    -1.78791171    -0.62042826
H      0.12980112    -2.69431453    -0.40374522
H      1.53569996    -3.31815571    -2.29256725
      19
Molecule       6033 -1727.42877410   CC(C)(C[NH3+])C([O-])=O
C     -0.23740267     1.55532868    -0.18256551
C     -0.00449407     0.05208033     0.00720166
C      0.89661966    -0.20813798     1.21975690
C     -1.30017174    -0.72632423     0.07612519
N     -2.12253313    -0.26271481     1.32452928
H     -1.55970913    -0.41054533     2.16524126
H     -2.30052893     0.74133081     1.24949378
H     -3.01194247    -0.75412902     1.42590815
C      0.73847716    -0.51916396    -1.31191977
O      0.08373032    -1.40530635    -1.89674714
O      1.83156785     0.00822309    -1.53250431
H      0.72059475     2.00523948    -0.45466649
H     -0.93735093     1.75628862    -1.00242997
H     -0.60135744     2.07445066     0.72220979
H      0.55392403     0.27818449     2.15067918
H      1.01571058    -1.28098507     1.41292333
H      1.88623306     0.19253044     0.98662800
H     -1.94453416    -0.55389498    -0.78334987
H     -1.14594886    -1.79568537     0.20382228
      19
Molecule       6034 -1768.80298343   CC(C)(CO)C(N)=O
C     -0.02221853     1.54838096     0.01524459
C      0.00013396     0.00521648     0.01754957
C      0.74835161    -0.51785856     1.26197559
C     -1.44257246    -0.52951784     0.02294600
O     -2.08440873    -0.05668166     1.20230463
C      0.67003191    -0.52057042    -1.26670361
N      1.96891041    -0.14627354    -1.45268873
O      0.09048308    -1.22645689    -2.07308715
H      0.98374104     1.97412098     0.08619947
H     -0.48591391     1.93412252    -0.89851010
H     -0.60355672     1.90521603     0.86836996
H      0.19719546    -0.23800681     2.16253624
H      0.83389670    -1.60916930     1.24000688
H      1.75882421    -0.10386068     1.33792559
H     -1.96084337    -0.18488347    -0.88113828
H     -1.42327312    -1.62639558    -0.01075871
H     -2.98464702    -0.39220709     1.20305470
H      2.46895092     0.43468117    -0.80476830
H      2.43982323    -0.47067444    -2.28082094
      17
Molecule       6038 -1589.69985830   CC(O)(CO)C(N)=O
C     -0.12750063     1.66324488    -0.06630568
C      0.02987882     0.13681818    -0.04153486
O      0.78690245    -0.27495637     1.09469702
C     -1.33697015    -0.56771687     0.00099203
O     -1.89055620    -0.28060038     1.28391172
C      0.74368017    -0.32849086    -1.32312605
N      1.87749984    -1.03721064    -1.11362670
O      0.28230323    -0.07305064    -2.42202446
H      0.85124096     2.13583703     0.05038180
H     -0.56247742     1.97923877    -1.01694787
H     -0.77359045     1.98554904     0.75416099
H      0.15252271    -0.32903942     1.82168614
H     -1.97025742    -0.20037232    -0.81426852
H     -1.19019745    -1.64942079    -0.12608971
H     -2.64664205    -0.85555377     1.42893759
H      2.18895368    -1.20964172    -0.17292167
H      2.39760888    -1.37187246    -1.90684377
      22
Molecule       6039 -2059.86760305   CCC(C)(C)C(C)=O
C      0.12948864     1.55583011    -0.05262686
C     -0.02835264     0.03163999    -0.06297273
C     -1.47588204    -0.50903011     0.03208229
C     -2.15599160    -0.03670731     1.34007955
C     -2.31819957    -0.06207220    -1.17871691
C     -1.40763812    -2.05351265     0.11097184
C     -2.66568778    -2.85509083    -0.19631963
O     -0.38780430    -2.62469824     0.42465811
H      1.18902237     1.81961378    -0.12878593
H     -0.38324640     2.03608312    -0.89213032
H     -0.24900883     2.00541478     0.87075465
H      0.42485528    -0.36984717    -0.97762102
H      0.54702684    -0.40221515     0.75914764
H     -2.27943769     1.05002277     1.33707275
H     -3.15171258    -0.47500042     1.45974446
H     -1.55778884    -0.30996245     2.21493757
H     -1.88096526    -0.41007554    -2.12097432
H     -3.34521051    -0.43327192    -1.12388397
H     -2.37407009     1.02930156    -1.22230433
H     -2.83857588    -2.86960932    -1.27837171
H     -2.52267994    -3.87986423     0.14855888
H     -3.56023925    -2.42647617     0.26403425
      21
Molecule       6040 -1955.57176424   CCC(C)(C)C(N)=O
C      0.03628853     1.45358709     0.23750680
C      0.10687896    -0.04649942    -0.06515828
C      0.66982772    -0.44401822    -1.46030233
C     -0.19645821     0.13896276    -2.59614503
C      2.12373603     0.03034891    -1.62202454
C      0.50828217    -1.98120961    -1.53652623
N      1.64193442    -2.73235309    -1.63787110
O     -0.59334035    -2.49995658    -1.49524579
H      1.02057832     1.93189875     0.20893900
H     -0.61496887     1.98415736    -0.46330926
H     -0.37095640     1.61111810     1.24121928
H      0.72243561    -0.53466400     0.70245680
H     -0.89069277    -0.48763285     0.01822320
H     -0.18830321     1.23222316    -2.57579777
H      0.18247193    -0.17627381    -3.57445868
H     -1.22567728    -0.21354948    -2.50508169
H      2.76563195    -0.32439968    -0.80705742
H      2.55125810    -0.29878769    -2.57569115
H      2.17317551     1.12262367    -1.61557134
H      2.56340809    -2.33948611    -1.68074617
H      1.53445810    -3.73261041    -1.67855409
      20
Molecule       6042 -1878.00406376   CCC(C)(O)C(C)=O
C      0.11427717     1.44901132    -0.29533765
C     -0.06308015    -0.05303915    -0.05850232
C     -1.53177544    -0.51388208     0.11622930
C     -2.19012004     0.06542583     1.37685330
O     -2.30250833    -0.20366840    -1.04538047
C     -1.50890702    -2.05165352     0.24851856
C     -2.19154432    -2.86908798    -0.82453926
O     -0.94370872    -2.55695501     1.19218569
H      1.16991948     1.68485382    -0.45845492
H     -0.42940327     1.78058052    -1.18705400
H     -0.22525348     2.04791824     0.55532067
H      0.35759044    -0.59817811    -0.91223289
H      0.49570775    -0.37353274     0.82589152
H     -2.18796975     1.16015527     1.35516659
H     -3.22950438    -0.26907524     1.44582261
H     -1.65621807    -0.26894430     2.26879824
H     -2.44869359     0.74697137    -1.05933122
H     -1.77905674    -2.62483433    -1.80834977
H     -2.06467219    -3.92988345    -0.60651709
H     -3.25371039    -2.61039169    -0.87348358
      19
Molecule       6043 -1775.45458380   CCC(C)(O)C(N)=O
C      0.07071544     1.54733572    -0.12431543
C     -0.03879188     0.02225797    -0.05158106
C     -1.47637775    -0.51912031     0.06740360
C     -2.22662376     0.01859762     1.29065288
O     -2.26310338    -0.14488238    -1.07402510
C     -1.40551123    -2.06036396     0.21302681
N     -2.23801129    -2.74136352    -0.61880482
O     -0.66393346    -2.59345353     1.01795072
H      1.09966132     1.84480552    -0.34694599
H     -0.57671972     1.95458562    -0.90710429
H     -0.20976938     2.02157705     0.82050179
H      0.40870782    -0.42046499    -0.95411290
H      0.53674560    -0.37756843     0.78708716
H     -2.29864280     1.10730881     1.24944454
H     -3.24216475    -0.38724497     1.31431643
H     -1.71075717    -0.28108397     2.20520459
H     -1.70783777    -0.24080550    -1.85604901
H     -2.91608521    -2.22801820    -1.15651787
H     -2.33564043    -3.73487329    -0.48965148
      20
Molecule       6045 -1870.58501930   COC(C)(C)C(C)=O
C      0.08979767     1.38028230     0.20437847
O     -0.04525660    -0.02378133     0.21613541
C     -1.35432997    -0.56272376     0.03544081
C     -2.31009571    -0.15145784     1.16903102
C     -1.94105653    -0.20652217    -1.34169446
C     -1.19099008    -2.10311834     0.09323326
C      0.19246210    -2.67262384     0.30911744
O     -2.16810287    -2.80536926    -0.03505252
H      1.15181937     1.58867231     0.35672835
H     -0.21589469     1.82497702    -0.75224767
H     -0.47664018     1.86484903     1.01102791
H     -2.58064092     0.90590827     1.10013468
H     -3.22320685    -0.74628618     1.10213148
H     -1.84746974    -0.32908623     2.14482098
H     -1.21844151    -0.42281560    -2.13465948
H     -2.83846802    -0.80381179    -1.51479583
H     -2.21346551     0.85106008    -1.39891714
H      0.61470581    -2.29611062     1.24559164
H      0.13327865    -3.76135347     0.32424111
H      0.86866907    -2.33389521    -0.48147626
      19
Molecule       6046 -1768.11962562   COC(C)(C)C(N)=O
C     -0.51414262     0.96986783     0.18478749
O     -0.13312738    -0.34743560     0.51864059
C      0.95873189    -0.51254914     1.43309942
C      2.26875987     0.05608515     0.86671812
C      0.64090615     0.07957535     2.81464653
C      1.15315305    -2.03965797     1.61403102
N      0.30090267    -2.82088770     0.91136943
O      2.02533007    -2.46953721     2.34801291
H      0.29301512     1.52648598    -0.30919413
H     -1.35035948     0.88271024    -0.51351843
H     -0.85110683     1.54230757     1.05892450
H      2.26472323     1.14970735     0.86483434
H      3.09983634    -0.28709840     1.48553616
H      2.42635885    -0.29707775    -0.15683531
H     -0.34244515    -0.25716781     3.15646987
H      1.39346390    -0.26237928     3.52747789
H      0.65127852     1.17298916     2.79545029
H     -0.39600587    -2.39685378     0.32433158
H      0.38223508    -3.82013515     0.99197965
      24
Molecule       6047 -2170.79998200   CC(C)C(C)(C)CO
C      0.06434217     1.55120257     0.05047060
C     -0.02193570     0.01536784     0.04671021
C      0.86450308    -0.53680998     1.17831369
C     -1.49209513    -0.52172179     0.04958757
C     -2.29893889    -0.03222329     1.26816725
C     -2.20907636    -0.08052664    -1.24422122
C     -1.45570010    -2.06389768     0.06844779
O     -2.77766562    -2.56670998    -0.09113073
H      1.10674288     1.86749626    -0.06057348
H     -0.50329751     2.00574554    -0.76490413
H     -0.30327711     1.97173867     0.99246220
H      0.41838203    -0.32881570    -0.90066240
H      0.98362608    -1.62237140     1.13234175
H      1.86642633    -0.10001039     1.11164303
H      0.46725975    -0.28339285     2.16717203
H     -2.45743664     1.04946829     1.23793010
H     -3.27821305    -0.51689460     1.28036123
H     -1.79883525    -0.27309127     2.21215535
H     -1.62855279    -0.36083974    -2.13124524
H     -3.18536256    -0.56302964    -1.31866492
H     -2.36394450     1.00121382    -1.27197440
H     -0.80146909    -2.42294993    -0.74384443
H     -1.03228710    -2.41748692     1.01848046
H     -2.74764843    -3.52159201     0.01181175
      22
Molecule       6048 -1990.62758073   CC(C)C(C)(O)CO
C     -0.06844369     1.56130927    -0.05615599
C      0.01427131     0.02514359    -0.02133888
C      0.69586275    -0.48052218    -1.30426519
C      0.72781757    -0.50679079     1.25018766
C      0.80134076    -2.04593364     1.26488602
O      2.04714521     0.03971300     1.25318884
C      0.01799311    -0.03322319     2.53205197
O      0.83746971    -0.43938599     3.63064378
H      0.92592976     1.99673970     0.07390371
H     -0.46673750     1.89587111    -1.01904936
H     -0.72314499     1.96824962     0.71972423
H     -1.00822402    -0.37705027     0.00263489
H      1.74812522    -0.18229282    -1.32057221
H      0.64919413    -1.56799566    -1.39946470
H      0.20651747    -0.05258249    -2.18477769
H      1.48666873    -2.40236000     0.49446819
H      1.16674738    -2.39209918     2.23478271
H     -0.18406955    -2.49344620     1.09338942
H      2.37127761    -0.07494785     2.15560333
H     -0.08341549     1.05694420     2.52415958
H     -0.98522848    -0.47957404     2.60206388
H      0.58258136     0.06772847     4.40557349
      22
Molecule       6049 -1986.78471274   CC(O)C(C)(C)CO
C     -0.11564120     1.56379409    -0.08264820
C      0.02952860     0.04241676     0.01586707
O      0.71855941    -0.46005327    -1.12857907
C      0.79279564    -0.48947231     1.25881642
C      0.75556885    -2.03086214     1.22441208
C      2.25629469    -0.01017129     1.26759291
C      0.07803232     0.00071743     2.53057688
O      0.68869522    -0.60737697     3.66113068
H      0.85977413     2.05638755    -0.11126966
H     -0.64993519     1.82514948    -1.00414377
H     -0.69404535     1.97651391     0.74908684
H     -0.98388443    -0.39415530     0.05302860
H      0.26142939    -0.14142651    -1.91248064
H      1.25130216    -2.40427412     0.32670909
H      1.24880669    -2.44366665     2.10624462
H     -0.27829787    -2.39676442     1.21638065
H      2.32696715     1.08021670     1.34122185
H      2.77955950    -0.43088372     2.12926832
H      2.76669994    -0.32288977     0.35430874
H      0.14915397     1.09590630     2.60412595
H     -0.99235570    -0.26130963     2.47601474
H      0.26630476    -0.25983078     4.45122342
      20
Molecule       6050 -1808.20618552   CC(O)C(C)(O)CO
C     -0.18766004     1.55531935    -0.10048360
C     -0.03187434     0.03334751    -0.04545695
O      0.67274696    -0.43454621    -1.18939720
C      0.68262581    -0.48764190     1.22712684
C      0.65571003    -2.02482805     1.24805828
O      2.03417651    -0.03177586     1.10736906
C      0.10266996     0.08897199     2.52922921
O      0.93980794    -0.23549407     3.63934138
H      0.77221777     2.04560512     0.08752811
H     -0.53489157     1.83762837    -1.09742364
H     -0.91591975     1.92419685     0.62894600
H     -1.02200273    -0.43507620    -0.10181370
H      1.59785228    -0.20012413    -1.03999597
H      1.04226512    -2.40815177     0.30286641
H      1.28225546    -2.41749040     2.05603773
H     -0.36383258    -2.40349494     1.38293743
H      2.40576208    -0.06662322     1.99849776
H      0.09971542     1.17973088     2.48684322
H     -0.92908296    -0.25462978     2.68774471
H      0.81163678    -1.16570115     3.85047989
      26
Molecule       6051 -2357.46710627   CCC(C)(C)C(C)C
C     -0.05770043     1.57962199     0.18333079
C      0.08394946     0.06162820     0.01150739
C      0.70424183    -0.44546927    -1.32115790
C     -0.07991966     0.11146538    -2.52593012
C      2.16418560     0.04470371    -1.40884599
C      0.67858636    -2.01602723    -1.30109451
C     -0.73441304    -2.62118978    -1.38760968
C      1.55981587    -2.67657016    -2.37645674
H      0.90412567     2.09876116     0.13428992
H     -0.71271731     2.01815325    -0.57561803
H     -0.49682378     1.80581245     1.16044950
H      0.69133804    -0.33119313     0.83806325
H     -0.91054713    -0.38071768     0.13361529
H      0.06376820     1.19183422    -2.62185809
H      0.25611905    -0.34015253    -3.46483878
H     -1.15519186    -0.07048551    -2.43373130
H      2.78320596    -0.40531283    -0.62377403
H      2.61668100    -0.19892068    -2.37377989
H      2.22259021     1.13091135    -1.29569475
H      1.09748807    -2.30603723    -0.32619453
H     -1.42272769    -2.21216697    -0.64384702
H     -1.17744500    -2.46156111    -2.37645120
H     -0.68769936    -3.70316546    -1.22572931
H      2.61733101    -2.42767571    -2.26379505
H      1.47262927    -3.76628762    -2.31169254
H      1.25203655    -2.38950501    -3.38830443
      24
Molecule       6052 -2174.59766930   CCC(C)(C)C(C)O
C      0.17520341     1.54759406    -0.04074981
C     -0.04356460     0.03351077     0.05041542
C     -1.51114206    -0.47181536    -0.00323765
C     -2.26238570    -0.04462566     1.27134979
C     -2.23314028     0.08854032    -1.24269366
C     -1.43996137    -2.03073839    -0.06858875
C     -2.77469585    -2.76944464     0.06190695
O     -0.74906616    -2.47700655    -1.23750578
H      1.24090796     1.77848664     0.05681137
H     -0.15622450     1.95380045    -1.00129392
H     -0.34692229     2.09561911     0.75052447
H      0.50598936    -0.45803711    -0.75832658
H      0.40224486    -0.33120753     0.98596270
H     -2.19695546     1.03719830     1.42053763
H     -3.32559948    -0.29818100     1.22370545
H     -1.84038765    -0.52664203     2.16117581
H     -1.67619993    -0.12608754    -2.16093867
H     -3.24107346    -0.32666852    -1.34669811
H     -2.34348721     1.17434375    -1.17556949
H     -0.79475209    -2.35186215     0.75973606
H     -3.48034401    -2.47839375    -0.72517451
H     -2.59614220    -3.84437638    -0.03018890
H     -3.25544970    -2.58583884     1.02590666
H     -1.35273662    -2.39515896    -1.98317605
      24
Molecule       6053 -2177.06629155   CCC(C)(O)C(C)C
C      0.10622241     1.58117868     0.19966212
C     -0.07151496     0.08166993    -0.06109587
C      0.64089025    -0.44752635    -1.32986334
C      0.07698163     0.19759044    -2.59902566
O      2.01935999    -0.04063392    -1.29744595
C      0.58958421    -2.00694913    -1.37079927
C     -0.82807164    -2.60087675    -1.36668823
C      1.40565851    -2.59268287    -2.53390272
H      1.16385756     1.85579597     0.18192170
H     -0.40795040     2.18884232    -0.55095768
H     -0.30556947     1.85192201     1.17678249
H      0.31707133    -0.48069219     0.80069053
H     -1.13963198    -0.15408989    -0.11674078
H      0.21400729     1.28048479    -2.56308464
H      0.59740833    -0.16968626    -3.48609185
H     -0.99076725    -0.01040828    -2.70848591
H      2.42166900    -0.43873367    -0.51707370
H      1.07717877    -2.33039251    -0.43668399
H     -0.77470193    -3.69448690    -1.37573214
H     -1.40516997    -2.30945187    -0.48554795
H     -1.39128398    -2.29771117    -2.25601836
H      2.38660604    -2.11818124    -2.60444966
H      1.54826208    -3.66909392    -2.39307941
H      0.89282212    -2.45777979    -3.49215078
      22
Molecule       6054 -1994.98312395   CCC(C)(O)C(C)O
C      0.13166134     1.59062998    -0.05913672
C     -0.01258003     0.07254905     0.07761022
C     -1.47477810    -0.44075406     0.04092956
C     -2.27772049     0.07123975     1.23666611
O     -2.13993546     0.03468472    -1.12956915
C     -1.45756256    -1.99292223    -0.01299333
C     -2.83905798    -2.63842820     0.06311120
O     -0.83216916    -2.30456522    -1.26647009
H      1.18456764     1.86767661    -0.17008248
H     -0.41239215     1.94661610    -0.93789595
H     -0.25498434     2.12501006     0.81429856
H      0.53149107    -0.41819213    -0.73561283
H      0.45538509    -0.26916085     1.01038895
H     -2.24212313     1.16196878     1.27693482
H     -3.32677425    -0.22004649     1.15489383
H     -1.87366949    -0.31950958     2.17629767
H     -1.76390575    -0.47555331    -1.85939445
H     -0.83002901    -2.36399078     0.81253713
H     -3.50908686    -2.18402358    -0.67153980
H     -2.76748582    -3.71369416    -0.14152413
H     -3.27984263    -2.52987317     1.05727456
H     -1.00827286    -3.22721351    -1.47118699
      24
Molecule       6055 -2169.36047527   COC(C)(C)C(C)C
C     -0.16119089     1.33494587     0.11361531
O      0.08228428    -0.04399182    -0.02838970
C      0.71693734    -0.51008324    -1.23555933
C     -0.00079917     0.02212762    -2.48611074
C      2.18922104    -0.06642290    -1.23771293
C      0.60727960    -2.05715325    -1.09535993
C     -0.85032988    -2.54078629    -1.05229784
C      1.39940611    -2.84563870    -2.14820314
H      0.75090496     1.94469003     0.03998570
H     -0.88946171     1.71696768    -0.61545615
H     -0.57808132     1.47137543     1.11539601
H      0.17325431     1.09369987    -2.62016569
H      0.37219159    -0.47879347    -3.38365260
H     -1.07920840    -0.14377287    -2.42448756
H      2.72141459    -0.49538627    -0.38320794
H      2.69764257    -0.37452970    -2.15488380
H      2.27156890     1.02271958    -1.17822569
H      1.05028393    -2.27005602    -0.11359670
H     -1.32844702    -2.47044040    -2.03580832
H     -0.89087117    -3.59183531    -0.74817893
H     -1.43447052    -1.95416033    -0.34109751
H      2.46883184    -2.62099676    -2.12644192
H      1.28766114    -3.91956246    -1.96661770
H      1.03324341    -2.65270369    -3.16297871
      22
Molecule       6056 -1985.41674210   COC(C)(C)C(C)O
C      0.13190551     1.35652689     0.00331124
O     -0.05844607    -0.03659366     0.09409493
C     -1.40296993    -0.53285984     0.04721378
C     -2.21203632    -0.07270897     1.26945635
C     -2.10920769    -0.12691219    -1.25388551
C     -1.20092583    -2.07811593     0.04102920
C     -0.38886870    -2.60892818     1.21966966
O     -2.44907371    -2.75663196    -0.07944454
H      1.20958775     1.52633851     0.07556110
H     -0.21848206     1.77059616    -0.95211492
H     -0.35726370     1.90711550     0.81941035
H     -2.44238861     0.99497547     1.21791300
H     -3.16823318    -0.60323957     1.30784711
H     -1.66720741    -0.25765900     2.19912176
H     -1.46189949    -0.32929990    -2.11319910
H     -3.02386949    -0.71227063    -1.36749449
H     -2.37699587     0.93357657    -1.26395289
H     -0.66036209    -2.30629478    -0.88501546
H     -0.92296920    -2.46889251     2.16767713
H     -0.20806894    -3.67978520     1.09088118
H      0.56768544    -2.08938519     1.29254729
H     -2.81236058    -2.86374235     0.80539570
      14
Molecule       6057 -1479.96100236   CC(=O)C#CC(C)=O
C      0.36365084     1.29263560     0.04047304
C     -0.58441868     0.11878525    -0.05873230
O     -1.37435651    -0.18481054     0.80733822
C     -0.49827873    -0.65250306    -1.29035937
C     -0.44103379    -1.29399847    -2.31477496
C     -0.38939626    -2.06312599    -3.54962927
C      0.40043599    -3.35082712    -3.48050122
O     -0.95357474    -1.67114607    -4.54677497
H      1.39962758     0.95089320    -0.05891523
H      0.17753488     1.99458841    -0.77957372
H      0.22371628     1.79152850     1.00037466
H      1.43314882    -3.14506445    -3.17877998
H     -0.02948654    -4.01322084    -2.72136750
H      0.38463135    -3.83850119    -4.45610966
      13
Molecule       6058 -1374.05120920   CC(=O)C#CC(N)=O
C      0.25283218     1.42000569    -0.02932565
C     -0.35652318     0.03738889     0.03456544
O     -0.85086652    -0.43407709     1.03462253
C     -0.31872828    -0.71921998    -1.20941141
C     -0.29268950    -1.34902113    -2.23987548
C     -0.32493351    -2.06182431    -3.51357153
N      0.45301679    -3.17960882    -3.54038383
O     -0.98301903    -1.66312297    -4.45306724
H      1.29691036     1.35808031    -0.35463216
H     -0.27717518     2.02685575    -0.77145028
H      0.19190793     1.89054675     0.95288399
H      0.88367719    -3.53859455    -2.70556188
H      0.42265707    -3.75617636    -4.36599602
      12
Molecule       6059 -1233.41817957   NC(=[NH2+])C#CC([O-])=O
N     -0.00315950     1.30287304    -0.28044953
C     -0.01266579    -0.01096983     0.00290832
N      1.15164133    -0.62350626     0.27812926
H      1.14272679    -1.60655493     0.49007299
H      2.03341426    -0.13936478     0.28153167
C     -1.19381259    -0.71659949     0.01122464
C     -2.24583826    -1.34523707     0.01796665
C     -3.54523263    -2.12252945     0.02337767
O     -3.80091219    -2.59824820    -1.08537643
O     -4.08221250    -2.12173541     1.13313916
H      0.84098824     1.84976463    -0.29631572
H     -0.87512476     1.75948365    -0.48677049
      12
Molecule       6060 -1268.43258043   NC(=O)C#CC(N)=O
N     -0.04260662     1.31380905    -0.11817706
C      0.06702877    -0.02654298     0.09342010
O      1.12017808    -0.60676368     0.26678384
C     -1.21653464    -0.72486584     0.08571970
C     -2.24701974    -1.35047189     0.09225282
C     -3.53027362    -2.04896551     0.11706467
N     -3.42480377    -3.38703827    -0.11047649
O     -4.57988665    -1.47068130     0.31639978
H      0.79536810     1.87197495    -0.09565282
H     -0.93821014     1.76288770    -0.20135331
H     -2.53098396    -3.83513888    -0.21529917
H     -4.26225458    -3.94549152    -0.07785098
      17
Molecule       6064 -1634.30448637   CC(=N)OCC(C)=O
C      0.03396255     1.42945531    -0.12185159
C      0.01339749    -0.05628856     0.09005771
N     -0.04954014    -0.57391273     1.24582962
O      0.07142986    -0.69064224    -1.11876182
C      0.05843644    -2.09573567    -1.13330326
C      0.09969365    -2.59444619    -2.57930878
C      0.18216601    -4.10355078    -2.72150375
O      0.07106176    -1.84473071    -3.52013220
H      0.94422881     1.72098815    -0.65456854
H     -0.81395961     1.73252229    -0.74356370
H     -0.01131686     1.93666004     0.84054979
H     -0.05441426    -1.59257444     1.22950118
H      0.91758067    -2.51346254    -0.58574289
H     -0.84945942    -2.49461713    -0.65373621
H     -0.58612966    -4.60199158    -2.12056099
H      0.06720288    -4.37639339    -3.77078292
H      1.15401212    -4.46079582    -2.36116227
      18
Molecule       6065 -1763.98998580   CC(=O)CCC(C)=O
C      0.02403746     1.50256064     0.00685774
C     -0.22994521     0.00645903     0.02115582
O     -0.72098679    -0.54925990     0.97800358
C      0.15302244    -0.74609526    -1.24609128
C      0.13703983    -2.26182612    -1.08561001
C     -0.14424394    -3.01039390    -2.38152072
C      0.09004561    -4.50934502    -2.34633312
O     -0.54452075    -2.44935813    -3.37677986
H      1.10392277     1.69276548     0.00596976
H     -0.37815822     1.95843442    -0.90414880
H     -0.42207148     1.96590496     0.88750576
H     -0.56025686    -0.46337011    -2.03253066
H      1.12314507    -0.38254232    -1.60513536
H      1.06818657    -2.63674109    -0.64443991
H     -0.64467383    -2.53563776    -0.36370385
H     -0.39361093    -4.96008117    -1.47316351
H     -0.28466996    -4.96788447    -3.26206810
H      1.16364719    -4.71208319    -2.25348148
      17
Molecule       6066 -1658.79869099   CC(=O)CCC(N)=O
C     -0.04498529     1.50332338     0.05395294
C      0.04688136     0.00463922    -0.16849863
O      1.06834630    -0.52344695    -0.54776592
C     -1.22474725    -0.78652048     0.09941748
C     -1.01915459    -2.29716156     0.08437900
C     -2.30881776    -3.04855268    -0.23613576
N     -2.32122631    -4.35479886     0.16328267
O     -3.25318553    -2.53585000    -0.80681010
H      0.86391479     1.98978174    -0.30172888
H     -0.92021110     1.92030874    -0.45548527
H     -0.17209126     1.71102941     1.12303068
H     -1.67221007    -0.44466289     1.04061085
H     -1.96008890    -0.52583970    -0.67373362
H     -0.27841892    -2.54063291    -0.68705131
H     -0.59526195    -2.65283604     1.02961049
H     -1.49524772    -4.80687846     0.51524292
H     -3.08907381    -4.93152414    -0.14041828
      17
Molecule       6067 -1657.75514274   CC(=O)CNC(C)=O
C      0.04987250     1.46674050    -0.02269181
C      0.09321037    -0.04428618     0.02646189
O      0.19280313    -0.66174366     1.06387337
C      0.00459985    -0.76744299    -1.31055692
N      0.05811390    -2.18880833    -1.10571912
C     -0.00774773    -3.06472832    -2.14549257
C      0.05940344    -4.53512308    -1.76482445
O     -0.11358053    -2.68846088    -3.30055516
H      0.87402362     1.85104672    -0.63368594
H     -0.87955617     1.80537976    -0.49354571
H      0.12006775     1.87171084     0.98706363
H     -0.92048872    -0.46766939    -1.82366058
H      0.81920369    -0.42196432    -1.96329357
H      0.14391682    -2.48585383    -0.14511736
H     -0.84563197    -5.03280654    -2.12313643
H      0.90817901    -4.99307578    -2.27949863
H      0.15889787    -4.70516920    -0.68991738
      16
Molecule       6068 -1546.70353699   CC(=O)CNC(N)=O
C     -0.10838117     1.42197150    -0.16466725
C     -0.01366156    -0.08395417    -0.05892828
O      0.99930385    -0.69447949    -0.32173204
C     -1.26782871    -0.81076176     0.40869552
N     -1.04934014    -2.23544296     0.43101719
C     -2.06000881    -3.07420473     0.00635551
N     -1.65361587    -4.38729650    -0.17941013
O     -3.19922020    -2.69768353    -0.20271943
H      0.87182817     1.84072616    -0.39401717
H     -0.81489399     1.69292470    -0.95765603
H     -0.49279858     1.85418980     0.76509300
H     -1.53527775    -0.41648882     1.40138368
H     -2.11501612    -0.56962915    -0.24550513
H     -0.09284639    -2.48629880     0.21173792
H     -0.88736258    -4.72493088     0.38308748
H     -2.42745891    -5.02908834    -0.25688701
      16
Molecule       6069 -1589.60698689   CC(=O)COC(C)=O
C     -0.28825020     1.23047769    -0.05749078
C     -0.03276927    -0.25924876    -0.16322464
O     -0.47857902    -1.06501351     0.61422777
C      0.83794663    -0.68725269    -1.34866137
O      0.97345415    -2.09587256    -1.42281773
C     -0.10671925    -2.75344021    -1.92058529
C      0.08492032    -4.24276077    -1.80735077
O     -1.06562099    -2.19253256    -2.38328308
H      0.63502571     1.80604085    -0.18359667
H     -0.97162925     1.53699932    -0.85821817
H     -0.74373259     1.45913144     0.90649445
H      0.41389320    -0.28320604    -2.27399303
H      1.84856870    -0.28657281    -1.21975506
H     -0.69228677    -4.75422166    -2.37377349
H      1.07562715    -4.53306928    -2.16497905
H      0.01779274    -4.52904200    -0.75324040
      15
Molecule       6070 -1480.24526415   CC(=O)COC(N)=O
C     -0.09982279     1.21857546    -0.26442331
C     -0.19035625    -0.26790604     0.01574770
O      0.67059697    -1.05356865    -0.29197121
C     -1.47254863    -0.72002320     0.71996362
O     -1.53207348    -2.12526858     0.86409973
C     -1.87069291    -2.79117493    -0.27750740
N     -1.79294268    -4.13619743    -0.06390915
O     -2.23744741    -2.25489596    -1.29563241
H      0.91549257     1.47655717    -0.56718601
H     -0.79100108     1.47321704    -1.07657698
H     -0.39512835     1.81122122     0.60805795
H     -1.49344449    -0.30510870     1.73323104
H     -2.34109227    -0.34465765     0.16870963
H     -1.23074722    -4.46040582     0.70539183
H     -1.82121753    -4.70892038    -0.89036452
      16
Molecule       6071 -1552.56698547   CC(=O)NCC(N)=O
C     -0.07481949     1.48755099     0.01874838
C      0.05762201    -0.02363818     0.11884419
O      1.12864899    -0.57973800     0.29955690
N     -1.10263099    -0.72066598    -0.00689695
C     -1.13040687    -2.15621443     0.06646103
C     -2.57521680    -2.62362833    -0.11201008
N     -2.74697166    -3.96933797    -0.06379251
O     -3.49321233    -1.84162901    -0.28346446
H      0.55356203     1.84212564    -0.80259557
H     -1.10073520     1.82685420    -0.14376925
H      0.30873860     1.93603667     0.93903647
H     -2.00050462    -0.28320614    -0.15693960
H     -0.49401403    -2.60700827    -0.70705609
H     -0.73862220    -2.51361132     1.02839425
H     -1.98157871    -4.60500981     0.07822958
H     -3.67558939    -4.34126885    -0.17467816
      15
Molecule       6072 -1483.60369482   CC(=O)OCC(N)=O
C     -0.21018785     1.28746779    -0.10006138
C     -0.27748315    -0.20716107    -0.26749714
O      0.00525629    -0.82613170    -1.26049756
O     -0.71068085    -0.79607851     0.87701718
C     -0.94896131    -2.18949400     0.77726414
C     -2.23636560    -2.46807447    -0.01524696
N     -2.41160017    -3.78684815    -0.32927127
O     -3.04149391    -1.60243776    -0.27509675
H      0.32914809     1.72479697    -0.93938436
H     -1.22981005     1.68438125    -0.07441272
H      0.26960007     1.55022121     0.84556457
H     -0.09716545    -2.69499856     0.31164403
H     -1.06882101    -2.54813182     1.80304017
H     -1.63310453    -4.42483451    -0.32894613
H     -3.18762598    -4.01013449    -0.93289478
      14
Molecule       6075 -1322.00494633   NC(=[NH2+])OCC([O-])=O
N     -0.11936275     1.27254160     0.29332359
C     -0.00931791    -0.01996108    -0.03426409
N      1.19060001    -0.57803505    -0.21772852
H      1.23631987    -1.55441093    -0.46411242
H      2.04526280    -0.05803808    -0.11914488
O     -1.10113248    -0.66493083    -0.15573134
C     -1.13088284    -2.13227720    -0.52176871
C     -2.62908903    -2.65611499    -0.59857778
O     -3.50594047    -1.82830288    -0.35969584
O     -2.58710416    -3.85553393    -0.90021029
H      0.67223136     1.87840607     0.41488715
H     -1.04954130     1.63935166     0.41860593
H     -0.64151182    -2.21850164    -1.49523086
H     -0.57780928    -2.65783915     0.26080647
      16
Molecule       6076 -1553.54213518   NC(=O)CCC(N)=O
N      0.00370330     1.31387056    -0.15635984
C      0.03643640    -0.00443859     0.20263124
O      1.01859081    -0.51401366     0.70877014
C     -1.25237062    -0.77039325    -0.08136408
C     -1.03475263    -2.27946218    -0.09073961
C     -2.31791622    -3.04828088     0.21051208
N     -2.29216106    -4.36308526    -0.16180396
O     -3.29017537    -2.54374246     0.74023629
H      0.77053484     1.89748897     0.13667573
H     -0.85213142     1.76000812    -0.43811701
H     -1.97964776    -0.53560831     0.70531499
H     -1.69918479    -0.42363672    -1.01950005
H     -0.60605304    -2.61710581    -1.04057848
H     -0.29253337    -2.52174674     0.67954380
H     -1.44166145    -4.80644208    -0.46345906
H     -3.05309109    -4.94960239     0.14071804
      15
Molecule       6077 -1441.42941092   NC(=O)CNC(N)=O
N     -0.11366466     1.23097304    -0.16598285
C     -0.02375955    -0.12317404    -0.10538596
O      0.98314070    -0.73663889    -0.41162866
C     -1.27863181    -0.82762649     0.41353713
N     -1.05206238    -2.25200072     0.41721084
C     -2.07535141    -3.09107316     0.02884438
N     -1.67111872    -4.39994654    -0.18931256
O     -3.22573575    -2.71973732    -0.12395562
H      0.66440102     1.74648956    -0.54312369
H     -0.97858754     1.71540294     0.00081204
H     -1.50296848    -0.44552525     1.41976550
H     -2.14640654    -0.59135977    -0.21342449
H     -0.10258756    -2.48748676     0.15089551
H     -0.87411246    -4.73670981     0.32919151
H     -2.44370624    -5.04632103    -0.23261419
      14
Molecule       6078 -1374.25263973   NC(=O)COC(N)=O
N     -0.12686497     1.00818553     0.32473757
C     -0.17269145    -0.30563910    -0.05171966
O      0.75643482    -1.07224172     0.07005177
C     -1.49345860    -0.70768934    -0.72684861
O     -1.58234173    -2.11158547    -0.86795208
C     -1.83971440    -2.77222591     0.29670958
N     -1.79233353    -4.11851420     0.08153930
O     -2.12212967    -2.22907991     1.33824470
H      0.67583536     1.29604756     0.86269712
H     -0.97570569     1.53315516     0.45607822
H     -2.34613535    -0.32166590    -0.15983925
H     -1.51870645    -0.30180102    -1.74189731
H     -1.28497196    -4.44717723    -0.72342630
H     -1.76001232    -4.68746684     0.91057872
      18
Molecule       6079 -1784.92683924   CC(C)C#CC(C)=O
C     -0.24444910     1.60095703    -0.19233425
C      0.00006352     0.08441756    -0.05112903
C     -1.31748372    -0.68749626     0.16131031
C      0.74357293    -0.43423655    -1.19678953
C      1.35837512    -0.84644214    -2.15169775
C      2.09872976    -1.34398472    -3.29555980
C      1.68800954    -2.71779550    -3.78863433
O      2.98391215    -0.69762559    -3.81558994
H      0.69710343     2.14196641    -0.31295072
H     -0.87138580     1.81036110    -1.06421779
H     -0.75504099     1.98190445     0.69740734
H      0.63110234    -0.07284138     0.83535807
H     -1.98384099    -0.55560769    -0.69653647
H     -1.13280453    -1.75734681     0.28762611
H     -1.83056028    -0.31644682     1.05377277
H      1.80274591    -3.45492866    -2.98659124
H      0.62937246    -2.71491089    -4.06996129
H      2.30217152    -2.99831993    -4.64560120
      17
Molecule       6080 -1678.85577614   CC(C)C#CC(N)=O
C     -0.05213902     1.44065014    -0.13530485
C      0.00453127    -0.07691371     0.13485419
C      0.84835696    -0.39614910     1.38610275
C     -1.34222602    -0.63003293     0.26534001
C     -2.45806155    -1.06912774     0.39728240
C     -3.81454155    -1.55101113     0.61138849
N     -4.19453646    -2.53224088    -0.26054268
O     -4.53813649    -1.12606971     1.49173388
H      0.96019691     1.83418452    -0.26949536
H     -0.63156185     1.66059600    -1.03556230
H     -0.51800901     1.96346325     0.70504133
H      0.48520288    -0.55694565    -0.72879325
H      0.41047955     0.06925133     2.27391894
H      0.90521385    -1.47363286     1.56026428
H      1.86480980    -0.01095805     1.25908530
H     -3.60520377    -2.81309375    -1.02420403
H     -5.14030462    -2.87358214    -0.20923851
      16
Molecule       6082 -1596.36902893   CC(O)C#CC(C)=O
C     -0.43429300     1.51315115    -0.19520810
C      0.16690059     0.12552273     0.07652963
O     -0.80078541    -0.78605701     0.58334437
C      0.84878603    -0.39727223    -1.11169626
C      1.38938779    -0.81754012    -2.10702893
C      2.05627127    -1.32573303    -3.29243283
C      1.51471592    -2.63305262    -3.83375277
O      2.98345657    -0.73269314    -3.80108009
H      0.34294462     2.22501614    -0.48597724
H     -1.16919376     1.46170223    -1.00505319
H     -0.93113770     1.87082641     0.70991604
H      0.90708993     0.21495498     0.88110020
H     -1.44115198    -0.95291997    -0.11751732
H      0.45465835    -2.52547418    -4.08818740
H      2.08314538    -2.92539088    -4.71777765
H      1.58191814    -3.41331863    -3.06799481
      15
Molecule       6083 -1490.34251901   CC(O)C#CC(N)=O
C     -0.23142234     1.56701257    -0.07060531
C      0.07483650     0.06820277     0.05822817
O     -1.08930008    -0.68983872     0.37046866
C      0.75440166    -0.44389806    -1.13767692
C      1.28704511    -0.85455773    -2.13881725
C      1.98008808    -1.29691081    -3.34156989
N      1.60889039    -2.54251215    -3.76314240
O      2.79785114    -0.60854815    -3.92002979
H      0.68743769     2.14051216    -0.21982101
H     -0.88875242     1.75202926    -0.92639815
H     -0.72896036     1.91286077     0.83889884
H      0.73863921    -0.08346985     0.91819842
H     -1.68937764    -0.62281452    -0.38098898
H      1.03656427    -3.13605059    -3.18787799
H      2.11522989    -2.94647949    -4.53459372
      22
Molecule       6084 -2086.95216675   CC(C)C#CC(C)C
C      0.07116267     1.52032183     0.13241062
C     -0.05319928    -0.00892791    -0.01787987
C     -1.53014981    -0.45112014    -0.02501083
C      0.64484187    -0.48083166    -1.21538962
C      1.21123205    -0.85640455    -2.21124311
C      1.88390657    -1.32856253    -3.42308394
C      2.10006491    -2.85439280    -3.38100475
C      1.10903634    -0.90896805    -4.68819137
H      1.11963511     1.82767409     0.16739024
H     -0.40248380     2.02952834    -0.71275858
H     -0.41905892     1.85387022     1.05289985
H      0.42769754    -0.46937656     0.85696375
H     -2.06025089    -0.00726092    -0.87354406
H     -1.61470856    -1.53810123    -0.10502516
H     -2.02841877    -0.13164520     0.89619490
H      2.87430634    -0.85334217    -3.46667139
H      2.64059740    -3.18742414    -4.27307351
H      2.67565962    -3.14545348    -2.49841838
H      1.13956413    -3.37799953    -3.34611122
H      0.98034506     0.17587302    -4.72865879
H      1.64581581    -1.22805999    -5.58763721
H      0.11552942    -1.36811819    -4.70046410
      20
Molecule       6085 -1899.22580649   CC(C)C#CC(C)O
C     -0.39763199     1.32385261     0.13056367
C      0.17586081    -0.08972890    -0.09240982
C      1.07645003    -0.13814459    -1.34307882
C      0.89896774    -0.55712952     1.09126747
C      1.50677799    -0.91307375     2.06994532
C      2.26446310    -1.39366691     3.23041378
C      1.71407587    -2.72899909     3.75228481
O      3.66202706    -1.48024648     2.95161565
H      0.40929794     2.04474574     0.29379555
H     -0.97211065     1.64224829    -0.74528875
H     -1.05531647     1.34861978     1.00332107
H     -0.66932942    -0.77149058    -0.26286037
H      1.93321991     0.53257680    -1.22639185
H      1.45743900    -1.14817720    -1.51587038
H      0.51264207     0.17477685    -2.22764783
H      2.19553687    -0.64994493     4.03394988
H      2.30730938    -3.05762880     4.60974753
H      0.66837302    -2.62716055     4.05715648
H      1.76743459    -3.49520817     2.97202756
H      3.75839400    -1.98617951     2.13720898
      18
Molecule       6086 -1711.14239334   CC(O)C#CC(C)O
C     -0.40535964     1.53369704    -0.26166080
C      0.12934747     0.12446388     0.03216573
O     -0.90198572    -0.74047631     0.50405138
C      0.82718238    -0.43802746    -1.12928180
C      1.37979066    -0.89692057    -2.09780403
C      2.02458028    -1.45984822    -3.28930897
C      1.51554762    -2.87777609    -3.58688383
O      1.88847042    -0.60463418    -4.42267761
H      0.40968120     2.21264165    -0.52811287
H     -1.11318724     1.50820197    -1.09670094
H     -0.91919932     1.91831443     0.62306920
H      0.83474633     0.18544439     0.86988016
H     -1.47684679    -0.93676460    -0.24402861
H      3.10640343    -1.50594019    -3.11435746
H      1.71438256    -3.54826361    -2.74595378
H      0.43521786    -2.86718951    -3.76503649
H      2.01525998    -3.26251524    -4.47961712
H      0.94890478    -0.42097099    -4.53269240
      22
Molecule       6087 -2062.94616450   CC(C)CCC(C)=O
C     -0.06162397     1.55403316     0.14689629
C     -0.03355093     0.02588302    -0.00161360
C     -1.45973873    -0.54131964     0.01377029
C      0.70654805    -0.43212716    -1.27060686
C      2.19490260    -0.08471392    -1.30442704
C      2.93925839    -0.68451796    -2.49258849
C      4.39556993    -0.27598612    -2.64429478
O      2.40666200    -1.44063966    -3.27236230
H      0.94267799     1.98313379     0.21742558
H     -0.56382884     2.01846319    -0.71059679
H     -0.60730287     1.84973068     1.04909606
H      0.50136372    -0.38775610     0.86664583
H     -2.03975784    -0.16212025    -0.83617233
H     -1.45500481    -1.63439980    -0.04988685
H     -1.99033081    -0.25896994     0.92913849
H      0.60675013    -1.51739012    -1.37926773
H      0.21633972    -0.00369621    -2.15444942
H      2.36434707     0.99993582    -1.31464181
H      2.69838108    -0.43948894    -0.39203353
H      4.94748175    -0.44065003    -1.71253097
H      4.85718120    -0.84062727    -3.45520808
H      4.46100227     0.79567420    -2.86605734
      21
Molecule       6088 -1957.47688299   CC(C)CCC(N)=O
C     -0.02050595     1.53438514     0.21004290
C     -0.04407737     0.01492913    -0.01169107
C     -1.48928787    -0.49724390    -0.07789486
C      0.72957251    -0.41300402    -1.26991031
C      2.22849801    -0.09950479    -1.23802180
C      2.98798288    -0.80686314    -2.36122634
N      4.10230961    -0.14994874    -2.80255234
O      2.64298357    -1.87638460    -2.82515003
H      0.99584008     1.91739510     0.34557032
H     -0.46386085     2.05929815    -0.64516714
H     -0.59578188     1.80922416     1.10036222
H      0.44141374    -0.45985924     0.85424875
H     -2.02255309    -0.05387908    -0.92747157
H     -1.52123821    -1.58499581    -0.19781160
H     -2.04395786    -0.24097608     0.83093565
H      0.62384878    -1.49168767    -1.42098122
H      0.27866329     0.06181146    -2.15215615
H      2.41828316     0.97868869    -1.27744969
H      2.65993313    -0.45538290    -0.29125409
H      4.43163823     0.69589137    -2.37236256
H      4.69424833    -0.61519107    -3.47122569
      21
Molecule       6089 -1956.89267167   CC(C)CNC(C)=O
C      0.24771136     1.51519333     0.28884997
C      0.00908227     0.02670990     0.01170094
C      0.65840696    -0.41035929    -1.30748870
C      0.52281771    -0.85958108     1.16142660
N     -0.13391880    -0.61305661     2.43347348
C      0.51672372    -0.10629048     3.52403113
C     -0.34407662     0.06249911     4.76807284
O      1.69919020     0.18576133     3.51588984
H      1.31909736     1.72917424     0.37209737
H     -0.15852413     2.13319537    -0.51841840
H     -0.22565617     1.82777909     1.22375828
H     -1.07614640    -0.13688154    -0.07521242
H      1.74571804    -0.27493907    -1.27100116
H      0.46169049    -1.46612533    -1.52343305
H      0.27920016     0.18010324    -2.14722423
H      0.40204579    -1.91655957     0.88916247
H      1.58759818    -0.67928073     1.33353400
H     -1.11258741    -0.83330584     2.51604979
H     -1.40051091    -0.17240313     4.61235341
H      0.04923315    -0.58395223     5.55757943
H     -0.25498438     1.09386436     5.11800808
      20
Molecule       6090 -1845.54488145   CC(C)CNC(N)=O
C     -0.42297175     1.35309049    -0.05214834
C      0.15082931    -0.05278927     0.15428966
C      0.77530432    -0.59966558    -1.13452503
C      1.18599421    -0.08533119     1.29271762
N      0.63980573     0.29532682     2.59007880
C      0.06515124    -0.65434541     3.40149608
N     -0.25741297    -0.19341939     4.67663656
O     -0.12160111    -1.80577364     3.05202981
H      0.35586910     2.05075922    -0.38631977
H     -1.21132237     1.35129582    -0.81171064
H     -0.85110220     1.74442328     0.87559096
H     -0.66270756    -0.72323190     0.45705872
H      1.61520003     0.02549451    -1.46278873
H      1.15116014    -1.61875820    -0.99604030
H      0.04364643    -0.62051885    -1.94838209
H      1.59885707    -1.09584805     1.37462658
H      2.01093345     0.59963939     1.06323333
H      0.99014431     1.13417580     3.02093028
H     -0.53240054     0.77412987     4.76233092
H     -0.87248190    -0.82948267     5.16180264
      20
Molecule       6091 -1892.78065673   CC(C)COC(C)=O
C     -0.11778092     1.51160880     0.06904049
C      0.01080368    -0.01687503     0.04513302
C      0.68778441    -0.50519803    -1.24219989
C      0.78004802    -0.53499120     1.25590010
O      0.04717392    -0.18138297     2.44472237
C      0.61361333    -0.53804846     3.61642949
C     -0.24903007    -0.10630123     4.77878390
O      1.66547807    -1.11984208     3.70053739
H      0.86895081     1.98612003     0.00361972
H     -0.71381409     1.86704319    -0.77741836
H     -0.59560905     1.85293208     0.99067967
H     -0.99754255    -0.44960284     0.09260000
H      1.70826015    -0.11283573    -1.32431458
H      0.74553611    -1.59804734    -1.27893429
H      0.13295529    -0.16845899    -2.12306158
H      0.89709902    -1.62326271     1.22348001
H      1.78378289    -0.09788400     1.31129650
H     -1.25015624    -0.53628424     4.68566456
H      0.21132061    -0.42933027     5.71159112
H     -0.36173580     0.98175750     4.77707004
      19
Molecule       6092 -1783.04368332   CC(C)COC(N)=O
C      0.00830801     1.49267160    -0.03188015
C     -0.01770784    -0.04018599     0.02549401
C      0.72259642    -0.57012455     1.26021646
C     -1.46192969    -0.52942044    -0.01691997
O     -1.44897550    -1.96374601    -0.11100242
C     -2.66679702    -2.55679768    -0.07355097
N     -2.52265009    -3.91714687    -0.12036545
O     -3.71880675    -1.96926278     0.01931177
H      1.03795599     1.86288641    -0.03112221
H     -0.48453234     1.87170936    -0.93324372
H     -0.50027105     1.92820496     0.83627175
H      0.48283648    -0.42921665    -0.87158031
H      0.69109869    -1.66169589     1.30097025
H      1.77154625    -0.25726271     1.25182595
H      0.26785308    -0.18529537     2.18111418
H     -2.01177746    -0.23232765     0.88319300
H     -1.99728512    -0.12032871    -0.88044254
H     -1.64454388    -4.29779997    -0.42991824
H     -3.35745435    -4.44041996    -0.32092279
      20
Molecule       6094 -1872.63948531   CC(C)OCC(C)=O
C      0.55228249     1.26300873    -0.30068526
C     -0.15896497    -0.02006557     0.13658410
C     -0.10458600    -1.10285409    -0.93456656
O      0.43304670    -0.58408478     1.30678965
C      0.17732618     0.10250289     2.50524035
C      0.62545962    -0.71755872     3.71798213
C      1.06528036    -2.14254940     3.47350487
O      0.60000684    -0.20871202     4.81396480
H      1.60729250     1.05865338    -0.50991347
H      0.09064215     1.66189173    -1.20932202
H      0.49774224     2.04111532     0.46586348
H     -1.21370462     0.21504983     0.36016125
H      0.93486897    -1.36302246    -1.15849603
H     -0.61771554    -2.00554055    -0.59290497
H     -0.58056507    -0.75776475    -1.85694821
H      0.68910641     1.07456838     2.55998308
H     -0.90115715     0.30408415     2.62915797
H      0.26054710    -2.70744722     2.99158271
H      1.90623439    -2.15890405     2.77323124
H      1.34352868    -2.60620089     4.42030483
      19
Molecule       6095 -1769.77185805   CC(C)OCC(N)=O
C      0.47070447     1.34163290    -0.24431055
C     -0.11519636    -0.02853982     0.10338073
C      0.08484459    -1.04351012    -1.01562780
O      0.49738678    -0.58708973     1.26675525
C      0.15453932     0.02075001     2.49242913
C      0.57283132    -0.85115287     3.67910896
N      1.04844346    -2.07350328     3.33804712
O      0.45340245    -0.44468967     4.81839375
H      1.54729776     1.25929647    -0.42518431
H     -0.00281537     1.73762608    -1.14805001
H      0.31068591     2.06726769     0.55793880
H     -1.19439297     0.08366895     0.30175962
H      1.15209101    -1.18377761    -1.21520498
H     -0.34413879    -2.01016838    -0.73823247
H     -0.39557891    -0.70144734    -1.93671380
H      0.63571457     0.99874552     2.62627034
H     -0.93271903     0.17863641     2.56856772
H      1.15550868    -2.31145884     2.36688208
H      1.37267177    -2.69104495     4.06258853
      20
Molecule       6097 -1878.41759250   CC(O)CCC(C)=O
C     -0.11878490     1.53543505    -0.08986388
C     -0.02391541     0.01097499    -0.03790743
O      0.68921193    -0.50088338    -1.16534131
C      0.58549360    -0.48827333     1.27792781
C      0.63526535    -2.01240657     1.36413809
C      1.48646415    -2.54378581     2.50828894
C      1.37499460    -4.03333848     2.78612521
O      2.21607697    -1.82795470     3.15682292
H      0.87350497     1.98963328     0.02579803
H     -0.53444766     1.85875534    -1.04799699
H     -0.75395371     1.92056366     0.71425624
H     -1.03144313    -0.41112089    -0.14881604
H      1.56523998    -0.09813721    -1.15863748
H      1.60292800    -0.09149565     1.38348639
H      0.01756831    -0.08131005     2.12277790
H     -0.37180760    -2.44452025     1.44013587
H      1.04735670    -2.41524332     0.42836970
H      1.47913744    -4.61407666     1.86342259
H      2.13402217    -4.33612961     3.50844552
H      0.38141761    -4.25863216     3.19172498
      19
Molecule       6098 -1773.06251771   CC(O)CCC(N)=O
C      0.04458359     1.54930962     0.00689449
C      0.01675658     0.02221262     0.06510970
O      0.61766304    -0.45944775     1.26829416
C     -1.40005996    -0.53669251    -0.11137941
C     -1.44190896    -2.06532153    -0.10031582
C     -2.85106264    -2.61119723     0.11261722
N     -3.06750681    -3.85795420    -0.40572812
O     -3.71984899    -1.99762671     0.70297215
H      1.06196595     1.91757760     0.16366908
H     -0.31447090     1.91597958    -0.96020524
H     -0.60044774     1.97798281     0.78415577
H      0.66238998    -0.37494199    -0.72931952
H      0.10954445    -0.10300910     2.00632821
H     -2.04534389    -0.16952128     0.69593993
H     -1.83015788    -0.15222669    -1.04405114
H     -1.00649709    -2.48059366    -1.01713259
H     -0.81912680    -2.42368093     0.72936174
H     -2.31854627    -4.41144383    -0.78348934
H     -3.93507407    -4.31681127    -0.17940136
      19
Molecule       6099 -1772.59000308   CC(O)CNC(C)=O
C      0.01866266     1.48280069    -0.00996797
C     -0.11682375    -0.03407974     0.06814363
O      0.75629007    -0.59492142     1.05475430
C     -1.55951986    -0.47963361     0.32831234
N     -1.62935180    -1.92004527     0.45047649
C     -2.57621321    -2.67287904    -0.18016906
C     -2.43653020    -4.17608933     0.00957069
O     -3.47588529    -2.18544287    -0.84266444
H      1.06229995     1.76251977    -0.17529449
H     -0.58506760     1.89048558    -0.82674110
H     -0.32040187     1.95429415     0.92123638
H      0.21828928    -0.48471468    -0.87321095
H      0.60685071    -0.11826456     1.87971232
H     -1.92847949     0.00989643     1.24422045
H     -2.22451031    -0.18669858    -0.48789423
H     -0.86518071    -2.35963254     0.93826181
H     -2.37178252    -4.64882737    -0.97387877
H     -1.56667872    -4.46627884     0.60443798
H     -3.34078047    -4.55507542     0.49352150
      18
Molecule       6100 -1661.26229316   CC(O)CNC(N)=O
C      0.01345819     1.52834359     0.03338249
C     -0.05075696     0.00490593     0.00075030
O      0.76617046    -0.58144123     1.02047865
C     -1.48373527    -0.52060687     0.10645042
N     -1.46553509    -1.96918996     0.11002173
C     -2.62788238    -2.67970590    -0.07118293
N     -2.49709241    -4.04534369     0.17080196
O     -3.68345585    -2.16701164    -0.39644616
H      1.05194199     1.86480369    -0.02152085
H     -0.53886022     1.96403047    -0.80510331
H     -0.42650355     1.91863128     0.95973436
H      0.38470955    -0.36467636    -0.93475715
H      0.50917437    -0.18523508     1.86145611
H     -1.95512264    -0.11521083     1.01807665
H     -2.09032471    -0.18153913    -0.73707018
H     -0.71988289    -2.37410512     0.65671150
H     -1.59960236    -4.46449274    -0.02382778
H     -3.27708629    -4.57075283    -0.19476635
      18
Molecule       6101 -1708.00359098   CC(O)COC(C)=O
C      0.08739499     1.39825944     0.08675513
C     -0.12693230    -0.10613751    -0.10808839
O      0.17197532    -0.82767127     1.07481215
C     -1.54788593    -0.37478538    -0.60351179
O     -1.79199675    -1.77636836    -0.83085062
C     -2.23588457    -2.49672169     0.21586402
C     -2.47997670    -3.92904314    -0.18391220
O     -2.41108871    -2.04609937     1.32550722
H      1.09625242     1.57455806     0.46713590
H     -0.03026265     1.94924698    -0.85294161
H     -0.62438834     1.80077479     0.81602134
H      0.57561233    -0.47154282    -0.86969800
H     -0.65136169    -0.97087314     1.56013283
H     -2.28229339     0.00275325     0.11484412
H     -1.71004205     0.10433600    -1.57194148
H     -1.52481911    -4.40222698    -0.43148294
H     -2.94837868    -4.46252916     0.64201957
H     -3.10890454    -3.97572747    -1.07626532
      17
Molecule       6102 -1595.93604740   CC(O)COC(N)=O
C     -0.02982266     0.67711955    -0.73508641
C      0.07061541    -0.14691501     0.54559487
O      0.41234130     0.64943301     1.67347838
C     -1.21206876    -0.91918416     0.85669630
O     -1.43645494    -1.85819967    -0.20366447
C     -2.66991588    -2.42520580    -0.22993837
N     -2.76432760    -3.27620489    -1.29608484
O     -3.55681400    -2.18324730     0.55348000
H      0.90988038     1.20285139    -0.92332936
H     -0.25731645     0.03730878    -1.59167413
H     -0.83161387     1.42238467    -0.65195283
H      0.89072481    -0.86801373     0.44994038
H     -0.22183795     1.37332915     1.72630161
H     -1.10725127    -1.44958548     1.80819218
H     -2.07213889    -0.24509175     0.93705891
H     -1.91812846    -3.58603851    -1.74298866
H     -3.54942367    -3.90432698    -1.28976056
      26
Molecule       6104 -2362.32967715   CC(C)CCC(C)C
C     -0.10507062     1.58813686     0.09126846
C     -0.05807466     0.05521518     0.01863589
C     -1.47908611    -0.52474249     0.04885613
C      0.70622255    -0.46002273    -1.21673165
C      2.19929570    -0.11051666    -1.24729875
C      2.96359071    -0.62570877    -2.48268733
C      4.38459551    -0.04573508    -2.51289282
C      3.01060421    -2.15862750    -2.55537618
H      0.89262208     2.03089481     0.15964887
H     -0.59577478     2.00497727    -0.79697857
H     -0.67211243     1.91946151     0.96765715
H      0.47128921    -0.30875555     0.91178338
H     -2.05450277    -0.19559143    -0.82502431
H     -1.46467802    -1.61983161     0.04267206
H     -2.02268565    -0.20099485     0.94279979
H      0.58674164    -1.54950686    -1.25871719
H      0.22200342    -0.06749918    -2.12347046
H      2.31877502     0.97896680    -1.20527909
H      2.68352005    -0.50306674    -0.34057422
H      2.43422067    -0.26171077    -3.37582014
H      4.96002301    -0.37492133    -1.63903274
H      4.92819044    -0.36943511    -3.40685648
H      4.37017616     1.04935369    -2.50665716
H      3.50129155    -2.57549706    -1.66713337
H      2.01291839    -2.60139352    -2.62379832
H      3.57767089    -2.48991238    -3.43176382
      24
Molecule       6105 -2177.41957939   CC(C)CCC(C)O
C     -0.03268911     1.56382340    -0.00952693
C      0.03657509     0.03155391     0.05218260
C      0.87420415    -0.41794199     1.25818414
C     -1.38059722    -0.56957046     0.06172233
C     -1.44684640    -2.09004552    -0.11669865
C     -2.88127496    -2.63609496    -0.11698795
C     -2.93375875    -4.13984211    -0.38898986
O     -3.56738818    -2.30963041     1.09188184
H      0.96828285     2.00653527    -0.04908405
H     -0.58572489     1.90373466    -0.89157812
H     -0.53917755     1.96835304     0.87521698
H      0.54384855    -0.31750663    -0.85977423
H      0.39803331    -0.11004323     2.19724271
H      1.00382411    -1.50379861     1.29018131
H      1.87260709     0.03122794     1.23127019
H     -1.88922309    -0.29847770     0.99513784
H     -1.96376669    -0.10255529    -0.74392157
H     -0.95991489    -2.37594473    -1.05905966
H     -0.88699811    -2.59880570     0.68145794
H     -3.45443174    -2.11485768    -0.89493950
H     -2.36145112    -4.69226973     0.36743875
H     -3.96738841    -4.49527455    -0.36059826
H     -2.50824813    -4.38228478    -1.36828038
H     -3.12511243    -2.77699983     1.80970953
      24
Molecule       6106 -2175.45108218   CC(C)COC(C)C
C      0.11616754     1.47327632    -0.24041096
C     -0.03177087    -0.02903492     0.03034064
C      0.67954628    -0.44360202     1.32382016
C     -1.50400803    -0.44013902     0.07964386
O     -2.10089788    -0.15494431    -1.16815042
C     -3.43640979    -0.61627634    -1.33272950
C     -4.44147275     0.23652805    -0.55143496
C     -3.71494307    -0.59623273    -2.83219403
H      1.16970033     1.75178853    -0.34678415
H     -0.41206483     1.75544581    -1.15377250
H     -0.30102064     2.06063558     0.58715668
H      0.42025712    -0.57540634    -0.80824981
H      0.24535665     0.06411257     2.19357081
H      0.60845126    -1.52285953     1.49715495
H      1.74121097    -0.18023255     1.28627987
H     -1.58902442    -1.51810887     0.30128491
H     -2.00849545     0.09974998     0.89888541
H     -3.49757998    -1.65729461    -0.97028500
H     -4.38881850     1.27915695    -0.88160818
H     -5.46050217    -0.12770025    -0.71688006
H     -4.25042102     0.20713802     0.52487089
H     -2.98433693    -1.21131057    -3.36395453
H     -4.71779364    -0.97742944    -3.04653696
H     -3.64419899     0.42669416    -3.21577090
      22
Molecule       6107 -1988.69296903   CC(O)COC(C)C
C      0.15170953     0.53709947    -0.79176819
C      0.08338583    -0.10930185     0.58817068
O      0.36774187     0.81555354     1.63261478
C     -1.26580148    -0.78373643     0.85655339
O     -1.45982670    -1.80443430    -0.09621002
C     -2.74224310    -2.42432827    -0.08427769
C     -2.87838544    -3.15670181    -1.41465279
C     -2.91070735    -3.36687499     1.11110151
H      1.13658327     0.98110498    -0.95951822
H     -0.04679034    -0.20403912    -1.56957100
H     -0.60353390     1.32944002    -0.88296574
H      0.86186925    -0.87671297     0.66777484
H     -0.21079145     1.57686570     1.51316756
H     -1.26130246    -1.17038497     1.88585141
H     -2.07458486    -0.03177342     0.78886224
H     -3.51271070    -1.63600644    -0.02734908
H     -2.11144015    -3.93322719    -1.49962634
H     -3.86085053    -3.63087386    -1.49711962
H     -2.75421113    -2.46088025    -2.24859329
H     -2.82692939    -2.83558144     2.06316132
H     -3.89499265    -3.84523101     1.08401315
H     -2.14492189    -4.14895562     1.08537147
      22
Molecule       6108 -1992.70149952   CC(O)CCC(C)O
C      0.02169535     1.57179768     0.07344280
C      0.00912764     0.04344562     0.03729827
O      0.69943343    -0.50107175     1.16397572
C     -1.41051802    -0.52567210    -0.07642875
C     -1.44562925    -2.05032603    -0.20837595
C     -2.85579604    -2.64030318    -0.08355229
C     -2.87601066    -4.15183900    -0.31196565
O     -3.45144877    -2.30406200     1.17126385
H      1.04471049     1.94169271     0.18385756
H     -0.40566848     1.99476856    -0.84148863
H     -0.57116794     1.94358653     0.91888176
H      0.59946055    -0.29636934    -0.82379927
H      0.25385594    -0.17776474     1.95541815
H     -1.98672467    -0.23198203     0.81123933
H     -1.91405771    -0.06335556    -0.93587136
H     -1.01454193    -2.35321082    -1.17188772
H     -0.80333614    -2.48944337     0.56677419
H     -3.50975980    -2.16046213    -0.82351196
H     -2.22098443    -4.66043888     0.40688651
H     -3.88967759    -4.54230735    -0.18711435
H     -2.52495043    -4.40688540    -1.31712798
H     -2.94722200    -2.75665109     1.85709616
      18
Molecule       6109 -1739.72858720   CC1(C)CC(=O)C1O
C     -0.15176773     1.50304234     0.12303943
C     -0.02727527    -0.01706375     0.01609710
C     -1.35789618    -0.67998549    -0.31976432
C      1.20423362    -0.43976037    -0.86658209
C      1.99785769    -0.48857227     0.44044019
O      3.11628847    -0.19038333     0.76080506
C      0.72934774    -0.61844343     1.27496826
O      0.69176852     0.00976581     2.51932911
H      0.81579041     1.97750946     0.31931322
H     -0.54719330     1.92451599    -0.80687448
H     -0.82365517     1.77757115     0.94111754
H     -1.74071656    -0.33061189    -1.28517356
H     -1.25781777    -1.76942811    -0.37355391
H     -2.11170496    -0.44853661     0.44081590
H      1.07982056    -1.42967851    -1.31661188
H      1.56427162     0.26010995    -1.62339178
H      0.43829118    -1.67360548     1.38158021
H      1.54172273     0.45223993     2.63850989
      17
Molecule       6110 -1635.36748741   CC1(C)NC(=O)C1O
C      0.01255464     1.50407520     0.01545460
C     -0.03632535    -0.01994402     0.03564602
C     -1.42970210    -0.56570647    -0.25668176
N      1.02652773    -0.65410452    -0.79125342
C      1.78856991    -1.08611690     0.25725106
O      2.90091872    -1.53866154     0.35915235
C      0.69924668    -0.66873487     1.27063867
O      1.12529259     0.19682204     2.28840724
H      1.01294941     1.86791214     0.25660478
H     -0.27406587     1.88376371    -0.97148108
H     -0.68219217     1.91734567     0.75234922
H     -1.77359331    -0.25187419    -1.24841446
H     -1.43669437    -1.65913448    -0.22629083
H     -2.14981336    -0.19298987     0.47863559
H      1.26345172    -0.53902838    -1.76741779
H      0.13819503    -1.52001816     1.67899952
H      2.05673790     0.00598100     2.45123284
      18
Molecule       6111 -1689.15069649   CC1(C)OC(=N)C1N
C      0.23322391     1.36884930    -0.26780658
C     -0.07195582    -0.08983087     0.02122340
C     -1.55294525    -0.41387634    -0.03329276
O      0.68107941    -0.96384103    -0.91614865
C      1.49292901    -1.43413137     0.08768827
N      2.52342369    -2.15111861     0.04670337
C      0.73326942    -0.72581493     1.20184182
N      1.40280199     0.14241220     2.14404043
H      1.31060647     1.54877174    -0.31640855
H     -0.20248965     1.66561158    -1.22649288
H     -0.18253425     2.00343295     0.51965560
H     -1.97307543    -0.15038784    -1.00896774
H     -1.72551116    -1.48025870     0.13794449
H     -2.09040371     0.15265419     0.73421360
H      2.75762813    -2.41078500    -0.91357921
H      0.10651392    -1.42836336     1.75857101
H      1.72193389    -0.39650106     2.94182607
H      2.23580629     0.54620082     1.72717524
      17
Molecule       6112 -1624.04407904   CC1(C)OC(=N)C1O
C      0.26084614     1.36958941    -0.13531293
C     -0.08881445    -0.09183387     0.05739988
C     -1.55866489    -0.40832573    -0.13087072
O      0.73426584    -0.93888135    -0.86247157
C      1.44804592    -1.45533271     0.18204462
N      2.48775095    -2.15877290     0.22830163
C      0.61901655    -0.79522903     1.26025891
O      1.30941377     0.01074092     2.17698482
H      1.32682405     1.54088103     0.02396678
H     -0.00645356     1.69038374    -1.14654081
H     -0.28938887     1.98501933     0.58251614
H     -1.89235632    -0.11211645    -1.12992637
H     -1.74747026    -1.47878537    -0.00954329
H     -2.15832865     0.13529925     0.60625431
H      2.84220257    -2.37579950    -0.70474871
H     -0.05208712    -1.49270925     1.77897970
H      2.21555589    -0.31731538     2.21430886
      17
Molecule       6113 -1639.61384399   CC1(C)OC(=O)C1N
C      0.19498776     1.40341613    -0.23761576
C     -0.06336261    -0.07007772     0.02000895
C     -1.53175168    -0.44506205    -0.05469387
O      0.72440473    -0.89867111    -0.93088853
C      1.54048448    -1.37763053     0.05716418
O      2.51762338    -2.04833406    -0.06130825
C      0.75064837    -0.69902488     1.19357468
N      1.39269376     0.16537470     2.15493073
H      1.26598018     1.61967042    -0.28077698
H     -0.24784487     1.70641459    -1.19075419
H     -0.24325194     2.00616481     0.56252206
H     -1.95146016    -0.17845537    -1.02941195
H     -1.66871558    -1.51997266     0.09432259
H     -2.09594704     0.08761446     0.71757155
H      0.14913167    -1.43860130     1.73005986
H      1.72881001    -0.37359898     2.94504873
H      2.20227088     0.62688952     1.75343098
      16
Molecule       6114 -1573.53082181   CC1(C)OC(=O)C1O
C      0.21394912     1.40734103    -0.11740427
C     -0.07477902    -0.06936157     0.06328240
C     -1.52707721    -0.44854854    -0.14938923
O      0.79473843    -0.87191737    -0.85579289
C      1.50911083    -1.38851150     0.17955068
O      2.49205489    -2.06181054     0.14672558
C      0.63982011    -0.74812882     1.26616915
O      1.29010082     0.10145727     2.17251137
H      1.27101844     1.62234174     0.04593133
H     -0.06376117     1.72195636    -1.12750930
H     -0.36553781     1.99320507     0.60205483
H     -1.85716992    -0.15804040    -1.15097399
H     -1.67149112    -1.52722571    -0.04072747
H     -2.16077356     0.06228232     0.58240812
H     -0.00151416    -1.48068017     1.77644184
H      2.11185712    -0.32717145     2.43823402
      16
Molecule       6115 -1554.20164763   CC1(O)CC(=O)C1O
C      0.36902313     1.44958411    -0.02738303
C     -0.07858308    -0.00491494    -0.01042152
O     -1.48099572    -0.14053148    -0.05669687
C      0.73910600    -0.93221437    -0.98896738
C      1.58504533    -1.30080673     0.22966383
O      2.74299189    -1.56094581     0.41198786
C      0.50963132    -0.81933711     1.19777158
O      0.91387170    -0.18790249     2.37306240
H      1.45864519     1.53591428     0.02825817
H      0.04563744     1.94070067    -0.95284575
H     -0.05788882     1.98164935     0.82594974
H     -1.81401367     0.39137634    -0.78755770
H      0.12294104    -1.76664312    -1.33602520
H      1.26702896    -0.48042428    -1.83105174
H     -0.21118222    -1.62147891     1.41363428
H      1.87859070    -0.22517447     2.39563195
      19
Molecule       6116 -1811.70957088   CC1C(=N)OC1(C)C
C     -0.33500309     1.43773807    -0.09592710
C     -0.00830519    -0.04903299    -0.04478030
C      1.22752807    -0.51995065    -0.78155288
N      1.64007158    -0.40150835    -1.96149591
O      1.79697228    -1.13171654     0.30971389
C      0.68869579    -0.69490553     1.19714680
C      1.22930707     0.24089530     2.26471262
C     -0.01378248    -1.90871919     1.78076294
H      0.52581869     2.05729353     0.16786997
H     -0.63569113     1.70935202    -1.11154888
H     -1.15899958     1.68577388     0.58079730
H     -0.88687333    -0.63037011    -0.34272954
H      2.54923420    -0.85207699    -2.08172978
H      1.79969245     1.06243104     1.82567364
H      0.41114477     0.66332005     2.85687458
H      1.89136272    -0.30737161     2.94190498
H      0.65706368    -2.46007819     2.44692191
H     -0.89068603    -1.59956169     2.35959389
H     -0.34396451    -2.58591535     0.98819443
      20
Molecule       6117 -1926.65989296   CC1C(=O)CC1(C)C
C     -0.63735883     1.24974993    -0.07251871
C      0.10241445    -0.07999680    -0.07591959
C      1.47183795    -0.17711326    -0.75823695
O      1.96543392     0.37975130    -1.69743904
C      2.00733942    -1.12210737     0.32514447
C      0.78585997    -0.69318952     1.21228517
C      1.19281970     0.36965915     2.23554934
C      0.01431478    -1.83125378     1.87390001
H     -0.02693703     2.05270842     0.34971318
H     -0.89375405     1.53665605    -1.09667965
H     -1.56661580     1.18930029     0.50338776
H     -0.53596556    -0.85686771    -0.52080238
H      1.95396535    -2.16841183     0.00487115
H      3.01380543    -0.91895242     0.69999825
H      1.77336055     1.17747025     1.77703282
H      0.31688252     0.81914817     2.71515962
H      1.81262831    -0.07529512     3.02161128
H      0.61045741    -2.31050874     2.65881363
H     -0.90874517    -1.46554330     2.33851452
H     -0.26060756    -2.60185872     1.14557212
      18
Molecule       6118 -1742.02715439   CC1C(=O)CC1(C)O
C     -0.59854195     1.30368244    -0.06901945
C      0.08520391    -0.05353533    -0.02803609
C      1.42518155    -0.25331349    -0.74390708
O      1.90969663     0.22038485    -1.73217071
C      1.95739962    -1.15272245     0.37940018
C      0.76731015    -0.62827814     1.26069495
C      1.19301687     0.41330202     2.28889415
O     -0.05617541    -1.62242178     1.83968755
H      0.06380457     2.10203132     0.27817951
H     -0.88994635     1.54368677    -1.09568084
H     -1.50051924     1.31174695     0.55061937
H     -0.59735937    -0.83838596    -0.38113908
H      1.82799196    -2.21299543     0.14065566
H      2.98221986    -0.97320854     0.71377215
H      1.80719629     1.19985564     1.83945660
H      0.31866849     0.87873950     2.75261758
H      1.79295941    -0.05580396     3.07850096
H      0.38254984    -1.95737496     2.62934987
      19
Molecule       6119 -1823.16099118   CC1C(=O)NC1(C)C
C     -0.14214998     1.56811899    -0.09749931
C      0.01968234     0.05788558     0.00094137
C      1.14599739    -0.57522183    -0.85179645
O      1.44723718    -0.57631270    -2.01699196
N      1.70736571    -1.14932864     0.25905359
C      0.74118053    -0.60722093     1.23872557
C      1.38076234     0.34205886     2.25122754
C     -0.08075318    -1.69078210     1.93697504
H      0.80326399     2.09571620     0.05542959
H     -0.50483765     1.83059099    -1.09568912
H     -0.86548223     1.94317528     0.63386448
H     -0.93707166    -0.43534293    -0.19915222
H      2.51792897    -1.74247398     0.36783190
H      2.00985812     1.08951724     1.76238180
H      0.61536715     0.86183506     2.83664915
H      2.00874045    -0.21792247     2.95324628
H      0.54294584    -2.27756805     2.62094167
H     -0.88782664    -1.24399803     2.52723065
H     -0.52370969    -2.37567687     1.20819937
      18
Molecule       6120 -1762.64899807   CC1C(=O)OC1(C)C
C     -0.34502929     1.44990852    -0.07826006
C     -0.00227627    -0.03356921    -0.03033306
C      1.25860415    -0.48637233    -0.76642422
O      1.71173459    -0.39891666    -1.86402203
O      1.81751681    -1.09317867     0.32376278
C      0.69101152    -0.68437270     1.20570746
C      1.20817775     0.24530381     2.29007337
C      0.00458918    -1.91897657     1.76448518
H      0.50146526     2.07896076     0.20812545
H     -0.63177185     1.72634667    -1.09682672
H     -1.18474878     1.68222579     0.58402236
H     -0.86377995    -0.62604892    -0.35539487
H      1.77328014     1.07934443     1.86803282
H      0.37763700     0.64929027     2.87768198
H      1.86991340    -0.30236128     2.96757182
H      0.67889170    -2.46791783     2.42869634
H     -0.88278498    -1.63371894     2.33923033
H     -0.30554428    -2.59119754     0.95962452
      19
Molecule       6121 -1822.51465643   CN1C(=O)CC1(C)C
C      0.00666829     1.40771809     0.03211234
N      0.01676987    -0.03133404     0.00701853
C     -0.00549225    -0.91544299    -1.03994193
O     -0.03978915    -0.75065409    -2.23331167
C      0.03048262    -2.11799391    -0.07310311
C      0.05414373    -1.05695329     1.07664822
C      1.34360902    -1.02437946     1.89665889
C     -1.18845309    -1.04364593     1.96656299
H      0.90699595     1.81370858     0.50959662
H     -0.02458378     1.75252023    -1.00437413
H     -0.87187585     1.80037144     0.55879749
H     -0.85839620    -2.75107594    -0.10716232
H      0.92606067    -2.73692268    -0.15654338
H      2.22180201    -1.03311912     1.24427744
H      1.39195053    -0.12625143     2.52244135
H      1.39917551    -1.89273297     2.56103827
H     -1.19395792    -1.91231359     2.63283090
H     -1.21597149    -0.14595218     2.59422664
H     -2.10107819    -1.06626913     1.36364502
      18
Molecule       6122 -1738.71829696   CC1(C)CC(O)C1=O
C     -0.57790600     1.57381616     0.15566573
C     -0.04439687     0.15435400    -0.00953822
C     -1.15913370    -0.89174927     0.13059923
C      0.90124663    -0.12734490    -1.23401096
C      1.90504982    -0.89151174    -0.29752371
O      3.28418473    -0.70772455    -0.40812987
C      1.19682979    -0.16618690     0.84708501
O      1.64105537     0.29489536     1.86407137
H      0.22343849     2.31317295     0.06816977
H     -1.33248254     1.79446891    -0.60703685
H     -1.04179483     1.70050318     1.13894705
H     -1.91162079    -0.74378811    -0.65165466
H     -0.78143723    -1.91476593     0.04005509
H     -1.65765049    -0.80165985     1.10092721
H      0.47707419    -0.70710843    -2.05525036
H      1.35486588     0.78890145    -1.61871927
H      1.67727034    -1.96490228    -0.31036844
H      3.54580352    -0.10639505     0.30089932
      16
Molecule       6123 -1551.70290493   CC1(O)CC(O)C1=O
C     -0.66145011     1.51340444     0.17547855
C     -0.00017391     0.16295172    -0.01407769
O     -0.92997184    -0.91667573     0.01641853
C      0.94178737    -0.08125867    -1.22754468
C      1.92803344    -0.89366196    -0.30447556
O      3.31134447    -0.78377162    -0.42903883
C      1.25010932    -0.15935114     0.85359635
O      1.69246073     0.29429273     1.87365092
H      0.06939122     2.32469271     0.11368702
H     -1.42854822     1.66908070    -0.58881840
H     -1.13601258     1.57346002     1.16169460
H     -1.38629570    -0.88991148     0.86535567
H      0.49418621    -0.63316932    -2.05384471
H      1.39966421     0.84509946    -1.58141307
H      1.64347957    -1.95082569    -0.33128159
H      3.60667448    -0.10271230     0.18767813
      20
Molecule       6124 -1927.43235712   CC1CC(C)(C)C1=O
C     -1.00623199     1.08501766    -0.30447013
C     -0.01304119    -0.06807552    -0.36778488
C      1.00961883    -0.17005008    -1.54574219
C      2.18446429    -0.43569871    -0.53965244
C      2.56096179    -1.92028582    -0.43530796
C      3.42326554     0.44885585    -0.65941602
C      1.19987182    -0.01884354     0.57591398
O      1.34969295     0.34218798     1.70921791
H     -0.50312870     2.04612762    -0.45354950
H     -1.77901425     0.98526138    -1.07320478
H     -1.49757091     1.11516783     0.67263503
H     -0.53570988    -1.02315605    -0.22909155
H      0.82338729    -0.95723624    -2.27900393
H      1.12372760     0.78255689    -2.07072763
H      3.10460562    -2.23644328    -1.33258995
H      3.20292337    -2.09791120     0.43327109
H      1.67751090    -2.55965471    -0.33694969
H      3.15462666     1.50670031    -0.74104138
H      4.06236312     0.33507018     0.22189097
H      4.01062449     0.17864830    -1.54409220
      18
Molecule       6125 -1741.53393195   CC1CC(C)(O)C1=O
C     -0.75400911     1.13788725     0.17248908
C      0.18810531    -0.03549187    -0.05013966
C      1.16773004    -0.05736413    -1.27402337
C      2.32383567    -0.60358791    -0.35747541
C      2.48923927    -2.12008166    -0.43903895
O      3.58360566     0.01495088    -0.44597278
C      1.45589481    -0.09912996     0.80740077
O      1.77696299     0.40312435     1.85097919
H     -0.21128466     2.08741569     0.13102032
H     -1.54080790     1.16098363    -0.58767898
H     -1.23095857     1.07081007     1.15481054
H     -0.35482908    -0.98618498     0.00797458
H      0.88513046    -0.68632595    -2.11958253
H      1.40261696     0.95148548    -1.62068804
H      2.99093894    -2.37410984    -1.37788954
H      3.10769826    -2.47716913     0.38896148
H      1.52690404    -2.63985053    -0.40991339
H      3.68748067     0.55886791     0.34529300
      19
Molecule       6126 -1804.29115394   CC1NC(C)(C)C1=O
C     -0.76467163     1.20672871    -0.39238724
C      0.08717750    -0.04224374    -0.21961575
N      1.36704325    -0.07806201    -0.98731863
C      2.18401400    -0.46652673     0.21129236
C      2.57554950    -1.94812376     0.26013300
C      3.37837373     0.44908138     0.46351426
C      0.92914209    -0.17132407     1.06025540
O      0.71647473    -0.04391419     2.22979592
H     -0.15714177     2.10627382    -0.26219869
H     -1.21068067     1.23821603    -1.39131049
H     -1.57204219     1.21773602     0.34661565
H     -0.53391195    -0.94237568    -0.35052348
H      1.38034204    -0.77359981    -1.72582726
H      3.30446184    -2.17036465    -0.52793457
H      3.03247366    -2.19835010     1.22234027
H      1.70785153    -2.60071246     0.11775962
H      3.08486753     1.49823912     0.38094613
H      3.78694980     0.27667718     1.46422625
H      4.16918662     0.25932776    -0.27040957
      18
Molecule       6127 -1742.67160661   CC1OC(C)(C)C1=O
C     -0.22019195     1.16205230    -1.44831592
C      0.31704939    -0.13298108    -0.86388435
O      1.71070208    -0.38765449    -1.16594576
C      2.11560340    -0.49876889     0.23452286
C      2.54814169    -1.91956602     0.58184814
C      3.15647644     0.54838635     0.60996912
C      0.66569946    -0.16035152     0.62994143
O      0.08195725     0.03117742     1.65383273
H      0.38131157     2.01784344    -1.12996714
H     -0.20597180     1.11666836    -2.54114835
H     -1.25268639     1.31791001    -1.12056108
H     -0.31514909    -0.98204339    -1.16343749
H      3.47295925    -2.16584371     0.05045564
H      2.72808602    -2.01235358     1.65712158
H      1.78400882    -2.64650432     0.29354214
H      2.82388691     1.55180970     0.33258986
H      3.34190492     0.52826551     1.68806717
H      4.09779044     0.34247738     0.09048020
      19
Molecule       6128 -1820.41312722   CN1CC(C)(C)C1=O
C      0.00222570     1.44902082     0.07172213
N     -0.00209654     0.01040036     0.05068366
C     -1.08485541    -0.97338161     0.04656832
C      0.01357977    -2.09155748     0.01982533
C      0.09117113    -2.95754849     1.27549264
C      0.06704806    -2.92082627    -1.26158855
C      1.01808263    -0.90543865     0.02755463
O      2.21735162    -0.78345003     0.01787796
H      1.04482558     1.77626520     0.06645132
H     -0.50408008     1.86791919    -0.80696145
H     -0.48690480     1.84186495     0.97190895
H     -1.70977065    -0.95214726     0.94752709
H     -1.72668214    -0.92601628    -0.84141807
H     -0.72434486    -3.68888051     1.29940591
H      1.03853420    -3.50493774     1.29957054
H      0.03259041    -2.35164709     2.18534097
H     -0.00875749    -2.28890221    -2.15226365
H      1.01369325    -3.46692127    -1.31953172
H     -0.74889368    -3.65147637    -1.29110486
      17
Molecule       6129 -1633.74914049   CN1CC(C)(O)C1=O
C     -0.00901605     1.40336545    -0.11512392
N     -0.00115095    -0.03268337    -0.01408157
C     -1.08398181    -1.02360965    -0.01602548
C      0.01536442    -2.12894321     0.01649858
C      0.09237208    -2.99216402     1.26594088
O     -0.00238968    -2.89977655    -1.16922638
C      1.02017231    -0.94137993    -0.04861922
O      2.21856419    -0.83342665    -0.13596416
H      1.03000947     1.74049944    -0.13874740
H     -0.51075778     1.73904432    -1.03127458
H     -0.51193766     1.86331650     0.74392390
H     -1.74111448    -0.97179625     0.85890120
H     -1.67608776    -1.03618083    -0.93635113
H     -0.72411244    -3.72048829     1.27218799
H      1.04215048    -3.53669581     1.28715105
H      0.03392567    -2.38455456     2.17446728
H      0.90122037    -3.19621240    -1.32987136
      20
Molecule       6130 -1855.45513850   CC1(C)CC(O)C1O
C     -0.61097426     1.56193361     0.00881246
C     -0.05441078     0.14189914     0.01003407
C     -1.15799391    -0.88206567    -0.27382626
C      1.21555476    -0.10391474    -0.86977314
C      1.86014894    -0.88356328     0.30895924
O      3.19533505    -0.62266272     0.65066764
C      0.77940301    -0.27624020     1.26265558
O      1.29426476     0.86396345     1.93899285
H      0.16002594     2.29092951     0.26650614
H     -1.00619295     1.81175344    -0.98243643
H     -1.42762070     1.67041325     0.73139305
H     -1.60769243    -0.70105519    -1.25632877
H     -0.77761351    -1.90943261    -0.26983813
H     -1.95407251    -0.81876277     0.47678941
H      1.07642492    -0.63956111    -1.81260788
H      1.76105642     0.82307871    -1.07080305
H      1.76763585    -1.96703997     0.20050831
H      3.21565913     0.30664763     0.91451393
H      0.28400808    -0.95429044     1.96968642
H      1.77599061     0.54683627     2.71004473
      18
Molecule       6131 -1671.92807161   CC1(O)CC(O)C1O
C      0.52024535     1.37804891    -0.07981613
C     -0.01509725    -0.04603494    -0.02795431
O     -1.42866962    -0.07335057    -0.06665305
C      0.71841151    -1.05027953    -0.98190732
C      1.55586271    -1.55443193     0.22108681
O      2.78591840    -0.86224771     0.40190409
C      0.52176460    -0.89104689     1.17116730
O      1.00439642    -0.26594901     2.32261250
H      1.61207503     1.39040484    -0.04685505
H      0.20857275     1.86849292    -1.01124227
H      0.13671118     1.95408829     0.76671343
H     -1.72697410     0.54692569    -0.74032708
H      0.02683875    -1.81236036    -1.34911244
H      1.28226118    -0.63031922    -1.81982770
H      1.70358436    -2.63630264     0.31501149
H      3.39636587    -1.12656149    -0.29239845
H     -0.25848140    -1.60019407     1.46306570
H      1.91145528     0.00065185     2.12569895
      22
Molecule       6132 -2039.64485539   CC1C(O)CC1(C)C
C     -0.70174337     1.16506303    -0.14087639
C      0.04956147    -0.15779269    -0.14485419
C      1.37982583    -0.27551303    -0.93472650
O      2.01612171     0.99117274    -1.00978463
C      1.92683773    -1.19127434     0.19314322
C      0.78830874    -0.68841426     1.14025606
C      1.27366845     0.42089082     2.07775672
C      0.04443439    -1.76853889     1.92105197
H     -0.04856914     1.99830191     0.12479053
H     -1.11973552     1.37608390    -1.13121398
H     -1.53491225     1.13835820     0.57024147
H     -0.61810955    -0.95238359    -0.49915527
H      1.30812638    -0.72526280    -1.93482600
H      2.92020365     0.84882176    -1.30774015
H      1.82476115    -2.25259114    -0.05440525
H      2.95705355    -1.00037752     0.51032598
H      1.83004953     1.18687344     1.53290697
H      0.43412166     0.90497964     2.58953586
H      1.93356713     0.00376478     2.84789883
H      0.68255988    -2.20779021     2.69719858
H     -0.84195914    -1.35752569     2.41917472
H     -0.28767927    -2.57923308     1.26310769
      20
Molecule       6133 -1856.18242197   CC1C(O)CC1(C)O
C     -0.70203678     1.20324162    -0.11827160
C      0.02253022    -0.13250534    -0.07970324
C      1.32741691    -0.33180555    -0.89558738
O      2.01496468     0.90517934    -1.01467501
C      1.86074646    -1.23413140     0.25063687
C      0.77720255    -0.61792219     1.19508372
C      1.31734605     0.48196795     2.10124998
O     -0.01600819    -1.53805455     1.92465630
H     -0.02022718     2.03640004     0.06513898
H     -1.16444647     1.36474919    -1.09783841
H     -1.49823156     1.23142212     0.63307241
H     -0.66524405    -0.94176217    -0.34649230
H      1.21546075    -0.80446510    -1.87976210
H      2.90350091     0.71804958    -1.33355850
H      1.65346929    -2.29204840     0.07042098
H      2.91262454    -1.10507514     0.52459403
H      1.90534701     1.20346757     1.53016557
H      0.49928414     1.00734380     2.60367650
H      1.97061712     0.04928908     2.87092901
H      0.43825705    -1.74028480     2.74965267
      24
Molecule       6134 -2224.30583189   CC1CC(C)(C)C1C
C     -0.76204098     1.10197885    -1.22094668
C     -0.13679139    -0.23022468    -0.81299488
C      1.32186115    -0.45721056    -1.30825232
C      1.86187816    -0.29466619     0.14984631
C      2.76093484    -1.42844642     0.64152466
C      2.55275823     1.05310330     0.37609653
C      0.37505916    -0.37292712     0.66067327
C     -0.12356943     0.57672029     1.74281311
H     -0.11383363     1.95409926    -0.99275855
H     -0.95012909     1.11740783    -2.30043774
H     -1.71947309     1.26996015    -0.71565195
H     -0.82488140    -1.03213008    -1.09960317
H      1.48949892    -1.45890830    -1.71458489
H      1.69429658     0.27145850    -2.03586250
H      3.72849630    -1.42003603     0.12519923
H      2.96030913    -1.33965865     1.71656316
H      2.29930948    -2.40656574     0.46781800
H      1.95433357     1.89445982     0.01544945
H      2.76143384     1.22392115     1.43832986
H      3.50992822     1.08086332    -0.15786577
H      0.18460988    -1.39882562     0.99698407
H      0.01519357     1.62830670     1.47625745
H     -1.19200472     0.42353100     1.93276012
H      0.40260547     0.40432653     2.68864457
      22
Molecule       6135 -2040.19141614   CC1CC(C)(C)C1O
C     -0.52005643     0.81312411    -1.55814794
C      0.36282377    -0.21517515    -0.86758909
C      1.87702248    -0.24971667    -1.21102507
C      2.20528677    -0.43624745     0.30499558
C      2.41198257    -1.90853320     0.67168386
C      3.33132457     0.42779870     0.86246456
C      0.74564150     0.02308284     0.63051391
O      0.73298921     1.38444011     1.02239118
H     -0.12909450     1.82423304    -1.40838078
H     -0.56534477     0.62748633    -2.63660913
H     -1.54946554     0.78563693    -1.17937146
H     -0.07606753    -1.21263670    -0.97590398
H      2.21854948    -1.03529918    -1.89128651
H      2.23049578     0.71504320    -1.58754529
H      3.35905557    -2.27947639     0.26403177
H      2.44028678    -2.04065151     1.75941873
H      1.61150188    -2.54568859     0.28008228
H      3.16044674     1.48458805     0.64906296
H      3.42064240     0.31606686     1.94892033
H      4.28833375     0.13267095     0.41628363
H      0.21096688    -0.59317662     1.36851904
H     -0.18466025     1.67016293     1.07170709
      22
Molecule       6136 -2041.69430131   CC1CC(C)(O)C1C
C     -0.88599470     0.97746425    -0.11311455
C      0.16634209    -0.11601806     0.00260413
C      1.52739070     0.07972300    -0.72008278
C      2.23613803    -0.57658930     0.50109284
C      2.55063494    -2.05641383     0.30247038
O      3.36214287     0.10701479     1.02406712
C      0.94628128    -0.32706170     1.34720915
C      1.01961836     0.87948972     2.27885723
H     -0.49026496     1.95412715     0.18227621
H     -1.23948182     1.06388235    -1.14684074
H     -1.75771392     0.76598288     0.51646923
H     -0.27915972    -1.06842933    -0.30508455
H      1.66083197    -0.38689175    -1.70096860
H      1.79862763     1.13742227    -0.78864591
H      3.35144844    -2.18877347    -0.43680872
H      2.87686467    -2.50398559     1.24658147
H      1.67703008    -2.60815432    -0.05889847
H      4.11324613    -0.07206311     0.44841001
H      0.62176211    -1.20197670     1.92143670
H      1.36308149     1.78017461     1.76308185
H      0.03800818     1.08935432     2.71654879
H      1.72311189     0.68920761     3.09381974
      20
Molecule       6137 -1858.70563755   CC1CC(C)(O)C1O
C     -0.43183658     1.42791173     0.03517141
C     -0.08157068    -0.05645574    -0.01008517
C      1.14208601    -0.41618598    -0.90737446
C      2.02560051    -0.60812867     0.35173347
C      2.93148639    -1.82314785     0.43186267
O      2.76282148     0.60056854     0.56589018
C      0.72330716    -0.58827878     1.22484909
O      0.77332686     0.17396745     2.40025029
H      0.46226429     2.04641635     0.16402955
H     -0.91245696     1.73753034    -0.89882235
H     -1.11777026     1.64507429     0.85983786
H     -0.98355609    -0.63821739    -0.22226952
H      1.01596431    -1.34151566    -1.47481126
H      1.49305011     0.36927425    -1.58086505
H      3.74490698    -1.75150225    -0.29780187
H      3.37278633    -1.91574089     1.43292604
H      2.37135584    -2.74232297     0.23515854
H      3.35198956     0.44983968     1.31404313
H      0.40661143    -1.59480468     1.51447184
H      1.25494562     0.97860663     2.16783238
      22
Molecule       6138 -2043.47078062   CC1OC(C)(C)C1C
C     -0.73417913     1.07703769    -1.11916774
C     -0.00494017    -0.17416060    -0.66128140
O      1.32869645    -0.26059392    -1.21247234
C      1.94653067    -0.33351868     0.10571671
C      2.67267807    -1.66302474     0.28185063
C      2.89256901     0.84458625     0.31043993
C      0.54331779    -0.26533038     0.78994342
C      0.22924385     0.83887075     1.79076696
H     -0.18849745     1.98574535    -0.85135151
H     -0.84290503     1.05913181    -2.20825314
H     -1.73630047     1.12778208    -0.67896002
H     -0.59441363    -1.05616956    -0.94977726
H      3.51472527    -1.73476318    -0.41442658
H      3.06259890    -1.76259476     1.30121786
H      1.99783790    -2.50144710     0.08676883
H      2.38823770     1.79862423     0.14166829
H      3.31238444     0.84569856     1.32215846
H      3.72179119     0.77521352    -0.40113356
H      0.29116914    -1.22802775     1.24474730
H      0.45444400     1.83730510     1.40793922
H     -0.83188454     0.82115073     2.06215347
H      0.80349956     0.70096089     2.71326271
      20
Molecule       6139 -1858.02416226   CC1OC(C)(C)C1O
C     -0.25699772     1.15432203    -1.37528765
C      0.31351422    -0.12799214    -0.80354795
O      1.70014112    -0.33112495    -1.15541107
C      2.10308566    -0.48659138     0.23989931
C      2.54398342    -1.92161145     0.50721197
C      3.17594594     0.52515143     0.61055563
C      0.65744038    -0.16861630     0.71097902
O      0.57211732     1.04447916     1.42386302
H      0.26838292     2.02636708    -0.97985605
H     -0.15889520     1.14765180    -2.46506251
H     -1.32254889     1.24667564    -1.13399471
H     -0.29275591    -0.98835327    -1.12367974
H      3.44573082    -2.15314972    -0.06827012
H      2.76605492    -2.06891284     1.56971776
H      1.76429414    -2.63165022     0.21499372
H      2.82754464     1.54486191     0.44356716
H      3.45928897     0.42608155     1.66295151
H      4.06374913     0.35001417    -0.00560398
H      0.17747317    -0.98484692     1.26578260
H     -0.34977974     1.19861314     1.65220969
      20
Molecule       6140 -1943.45392888   CC1(C)CC(C1)C#C
C     -0.14413019     1.51056843    -0.00166788
C     -0.01152807    -0.01482003     0.00445365
C     -1.35997544    -0.67879905    -0.25448400
C      1.17379186    -0.50472075    -0.88681982
C      2.07675389    -0.58465741     0.38601086
C      0.77617697    -0.53070149     1.25054491
C      2.96320382    -1.71926221     0.53711896
C      3.68125885    -2.67697729     0.65908257
H      0.81586013     2.00467449     0.18290387
H     -0.51956740     1.86639554    -0.96797334
H     -0.84342478     1.84522784     0.77312379
H     -1.76853053    -0.37800329    -1.22656993
H     -1.27238819    -1.77026238    -0.25140947
H     -2.09209654    -0.39906894     0.51238982
H      0.99194071    -1.49872057    -1.30272563
H      1.51152225     0.15853031    -1.68742218
H      2.64700049     0.34232871     0.50336404
H      0.80055230     0.11208104     2.13438002
H      0.46128898    -1.53339104     1.54977979
H      4.32070396    -3.51727353     0.76794673
      19
Molecule       6141 -1861.94044886   CC1(C)CC(C1)C#N
C     -0.17841947     1.50394544    -0.00966126
C      0.01776605    -0.01437018     0.01001099
C     -1.29952265    -0.74007421    -0.24108318
C      1.22205432    -0.46177540    -0.88017465
C      2.12357031    -0.49413578     0.39352467
C      0.82663154    -0.48510846     1.26183226
C      3.04224401    -1.60771813     0.55098283
N      3.75706110    -2.50883595     0.67312237
H      0.75942059     2.04107519     0.16928789
H     -0.56934816     1.83357027    -0.97869405
H     -0.89076278     1.81459918     0.76271396
H     -1.72064413    -0.46577878    -1.21522976
H     -1.16455446    -1.82650223    -0.22795037
H     -2.04178186    -0.48464858     0.52399929
H      1.08087855    -1.46298538    -1.29353428
H      1.53813185     0.21175137    -1.67996890
H      2.68211436     0.43842655     0.50679377
H      0.83373621     0.17019106     2.13575796
H      0.55108402    -1.49424512     1.57637076
      18
Molecule       6142 -1737.29259545   CC1(C)CC(N1)C#N
C     -0.22612214     1.51920105     0.01785850
C      0.01816147     0.00875141    -0.02986977
C     -1.26261163    -0.77381559     0.23072652
C      0.85694701    -0.43071033    -1.26873866
C      2.08187302    -0.45534764    -0.31092102
N      1.15381302    -0.43908874     0.83893594
C      2.97366040    -1.61499038    -0.37222602
N      3.68179102    -2.52602846    -0.43859310
H      0.68908067     2.08437008    -0.18930135
H     -0.97898567     1.81918913    -0.71903138
H     -0.59319699     1.81798854     1.00649552
H     -2.01564033    -0.55672475    -0.53510426
H     -1.06051456    -1.84770828     0.23186353
H     -1.68802393    -0.50881613     1.20512491
H      0.59318804    -1.42324813    -1.63519030
H      0.91659910     0.26742564    -2.10386804
H      2.69798604     0.44735206    -0.41807754
H      1.41439991     0.19421456     1.58852534
      18
Molecule       6143 -1757.98597520   CC1(C)CC(O1)C#C
C     -0.42689907     1.53386923     0.02116422
C      0.08211353     0.10213376    -0.06476084
C     -0.98186554    -0.91764806     0.31739439
C      0.90244359    -0.24253372    -1.33504920
C      2.09811362    -0.41255646    -0.36268573
O      1.27102535    -0.06621869     0.77315266
C      2.68917576    -1.73899086    -0.26846104
C      3.17736990    -2.83578996    -0.20348751
H      0.36256618     2.24412798    -0.24071518
H     -1.27175082     1.68733282    -0.65924588
H     -0.76238298     1.75673281     1.03908883
H     -1.83803216    -0.85894117    -0.36376404
H     -0.57355645    -1.93107734     0.27956904
H     -1.33934526    -0.73052769     1.33509219
H      0.60128204    -1.15226574    -1.85451844
H      1.01497207     0.57181842    -2.05224207
H      2.89323943     0.33135929    -0.50141740
H      3.61182436    -3.80274941    -0.13904531
      17
Molecule       6144 -1674.77257203   CC1(C)CC(O1)C#N
C     -0.41581376     1.54517472     0.00723006
C      0.08658271     0.11286446    -0.07239658
C     -0.97562498    -0.90552534     0.31319274
C      0.91511927    -0.24246020    -1.33724573
C      2.09197747    -0.43268654    -0.34988560
O      1.28148895    -0.05296167     0.77066002
C      2.61838860    -1.79835279    -0.23459600
N      3.02983773    -2.87579218    -0.15928041
H      0.37682949     2.25240585    -0.25250699
H     -1.25633215     1.69720759    -0.67834619
H     -0.75709399     1.77100232     1.02226047
H     -1.83059111    -0.84617350    -0.36892432
H     -0.57271259    -1.92133742     0.27865505
H     -1.33305169    -0.71355709     1.32959018
H      0.60253298    -1.13994624    -1.87047678
H      1.05792393     0.57612690    -2.04325037
H      2.93655854     0.25181010    -0.49227158
      18
Molecule       6145 -1759.22216886   CC1(O)CC(C1)C#C
C     -0.17113826     1.54131832    -0.03347218
C     -0.01960017     0.02332159    -0.02246500
O     -1.26896551    -0.61485006    -0.20114235
C      1.15696069    -0.49576215    -0.90668565
C      2.03617345    -0.59109702     0.38248238
C      0.71849731    -0.52829479     1.22109462
C      2.90715710    -1.73541799     0.54552226
C      3.61664314    -2.69776322     0.67809928
H      0.78256207     2.04488406     0.15431455
H     -0.53649663     1.88722472    -1.00894347
H     -0.88515449     1.85607784     0.73388349
H     -1.70915504    -0.21260721    -0.95794681
H      0.92506216    -1.48902391    -1.29551127
H      1.52233366     0.14358513    -1.71439973
H      2.61228008     0.33063778     0.51446005
H      0.72523198     0.08291067     2.12630345
H      0.35497123    -1.53011155     1.45597884
H      4.24577687    -3.54467505     0.79592704
      17
Molecule       6146 -1677.48780550   CC1(O)CC(C1)C#N
C     -0.20641840     1.52141760    -0.04323518
C      0.01035366     0.01198980    -0.01610193
O     -1.20363492    -0.68608597    -0.18832915
C      1.21123659    -0.46538064    -0.89524144
C      2.08598199    -0.51056761     0.39701507
C      0.76938020    -0.49539512     1.23576766
C      2.99337489    -1.63060332     0.56954737
N      3.70573637    -2.53183672     0.70304605
H      0.72351661     2.06932352     0.13974369
H     -0.58514776     1.83978903    -1.02259749
H     -0.93414233     1.81220241     0.72040012
H     -1.68243117    -0.29305125    -0.92626469
H      1.02055809    -1.46906350    -1.27879153
H      1.55752685     0.18272126    -1.70334411
H      2.64748101     0.41849851     0.52594530
H      0.75649335     0.12671560     2.13257363
H      0.44470455    -1.50715124     1.48359196
      20
Molecule       6147 -1918.49285723   CC1(C)CC(C1)C=O
C     -0.21858797     1.51577461    -0.00717678
C     -0.01048427    -0.00041402     0.00549224
C     -1.32624392    -0.73401900    -0.22918580
C      1.18986200    -0.43218161    -0.89563893
C      2.11564418    -0.46154577     0.36003040
C      0.82679417    -0.46414972     1.23968108
C      3.01806872    -1.65315116     0.49599456
O      4.20447696    -1.61629341     0.69987331
H      0.71937857     2.05560811     0.16033895
H     -0.62543773     1.84584844    -0.96972776
H     -0.92219646     1.81971020     0.77610962
H     -1.76352430    -0.46039406    -1.19663982
H     -1.18475340    -1.82005435    -0.22137629
H     -2.05997632    -0.48647868     0.54696731
H      1.04637250    -1.43495176    -1.31272455
H      1.48574038     0.24166327    -1.70347979
H      2.70850294     0.44740748     0.47454165
H      0.83588974     0.18445571     2.11913446
H      0.55849899    -1.47789203     1.55659082
H      2.48533964    -2.63079155     0.38955637
      18
Molecule       6148 -1733.80615284   CC1(C)CC(O1)C=O
C     -0.39622372     1.57693269    -0.11431630
C      0.04852585     0.12254977    -0.10522576
C     -1.12075911    -0.84493252     0.00336537
C      1.13160988    -0.25251895    -1.15413192
C      2.03604536    -0.49113639     0.06311967
O      1.00364837    -0.10540624     0.99037309
C      2.47626300    -1.91858600     0.32569581
O      2.72752910    -2.72395018    -0.53298097
H      0.46684996     2.24692698    -0.16122555
H     -1.03934367     1.77860227    -0.97779079
H     -0.96001022     1.80882625     0.79487342
H     -1.79833782    -0.72707463    -0.84917846
H     -0.76997284    -1.88070730     0.02296283
H     -1.68732657    -0.65728870     0.92096373
H      0.93568253    -1.14670761    -1.74747670
H      1.43943997     0.56241179    -1.81007960
H      2.92083402     0.16000842     0.14104463
H      2.53545558    -2.16771673     1.40931062
      19
Molecule       6149 -1810.96722718   CC1(C)CN(C1)C=O
C     -0.35093260     1.61072857    -0.04615971
C      0.01614378     0.13079670     0.01313558
C     -1.19577669    -0.76571594    -0.22356390
C      1.26556870    -0.24892961    -0.85795962
N      1.97042144    -0.58992273     0.37660983
C      0.86442196    -0.26406045     1.27128961
C      3.21781910    -1.02240962     0.65353978
O      3.63996485    -1.23862346     1.77210779
H      0.52436149     2.24603946     0.12389806
H     -0.77266918     1.87232812    -1.02312908
H     -1.09780045     1.85800210     0.71634785
H     -1.64171579    -0.57252517    -1.20570667
H     -0.92259918    -1.82507706    -0.18042134
H     -1.96715541    -0.58721849     0.53370692
H      1.11378952    -1.09488281    -1.53877047
H      1.71108963     0.58239979    -1.41709541
H      1.08750780     0.55191742     1.96724531
H      0.49239672    -1.12177817     1.84214865
H      3.82163230    -1.16051717    -0.26802662
      18
Molecule       6150 -1734.70537390   CC1(O)CC(C1)C=O
C     -0.25172641     1.53126889    -0.04283760
C     -0.01783172     0.02497469    -0.01784629
O     -1.22845114    -0.68579886    -0.17683493
C      1.18103384    -0.43497888    -0.90546754
C      2.07908719    -0.46448539     0.37159293
C      0.76910996    -0.46880221     1.21982706
C      2.97820570    -1.65702805     0.52285985
O      4.16344784    -1.61781151     0.73205882
H      0.67572735     2.08591561     0.12957752
H     -0.64507715     1.84531980    -1.01806349
H     -0.97372067     1.81493959     0.72915104
H     -1.72698976    -0.28370277    -0.89652030
H      0.99558785    -1.44421176    -1.28520163
H      1.50360699     0.21049340    -1.72612277
H      2.66775167     0.44583630     0.49837702
H      0.75082086     0.14705492     2.12145336
H      0.45958012    -1.48770465     1.47071584
H      2.44418392    -2.63345318     0.41954605
      17
Molecule       6151 -1625.47291811   CC1(O)CN(C1)C=O
C      0.23621433     1.44623766     0.05083169
C     -0.13628062    -0.02607821    -0.03447516
O     -1.51765297    -0.21453648    -0.23659542
C      0.79619318    -0.88359548    -0.96796769
N      1.29211275    -1.54984575     0.23489912
C      0.35775519    -0.90370004     1.15296625
C      2.22034841    -2.50297012     0.46139769
O      2.46793600    -2.97852546     1.55109463
H      1.30268141     1.57286919     0.25894279
H      0.01917082     1.95767406    -0.89537511
H     -0.33407915     1.93493159     0.84659849
H     -1.81077156     0.38700512    -0.92962480
H      0.22744534    -1.53768849    -1.63843517
H      1.55484801    -0.33469609    -1.53715452
H      0.83274762    -0.37705252     1.98597547
H     -0.41678599    -1.57499638     1.53640359
H      2.74502768    -2.79807041    -0.47135737
      19
Molecule       6152 -1807.02709523   CN=C1CC(C)(C)O1
C     -0.15062070     1.47987087    -0.42208415
N     -0.08168575     0.02493481    -0.43082724
C     -1.02273677    -0.62879152     0.07165200
C     -1.31775880    -2.09857977     0.25280189
C     -2.62490172    -1.59776034     0.92446409
C     -3.91088730    -1.88511653     0.16903435
C     -2.73862334    -1.84313775     2.41907563
O     -2.19450058    -0.20216026     0.67416902
H      0.72250055     1.87719699     0.10771322
H     -0.09108611     1.84803601    -1.45252642
H     -1.05730522     1.88442722     0.04313368
H     -1.44690744    -2.65968219    -0.67471324
H     -0.62326638    -2.63015989     0.90618034
H     -4.18675526    -2.93974310     0.27275182
H     -4.73138412    -1.27674921     0.56192285
H     -3.79546667    -1.66024629    -0.89481502
H     -1.80434227    -1.58875492     2.92708357
H     -3.54021340    -1.23425237     2.84849290
H     -2.96538179    -2.89605974     2.61664570
      22
Molecule       6153 -2036.66104786   CC1(C)CC(CO)C1
C      0.06202165     1.53916847     0.08906545
C      0.00219185     0.01648859     0.02465798
C     -1.42427879    -0.46066374    -0.25987653
C      1.04643685    -0.67421300    -0.91374311
C      1.35936205    -1.69454263     0.21332491
C      2.81064904    -2.04697392     0.46062926
O      2.87178409    -2.88133494     1.60930702
C      0.64933122    -0.75266441     1.22198355
H      1.07969679     1.88949747     0.29218963
H     -0.26427435     1.98989139    -0.85614201
H     -0.58862488     1.92731478     0.88199545
H     -1.78834093    -0.06410500    -1.21493748
H     -1.48296085    -1.55313606    -0.30942566
H     -2.11235150    -0.12711692     0.52558069
H      0.67727134    -1.06853772    -1.86489988
H      1.90141339    -0.02046860    -1.11965242
H      0.79585157    -2.62313933     0.07977229
H      3.22683389    -2.55501825    -0.42590140
H      3.39346521    -1.12198896     0.60952876
H      3.79492101    -3.08393500     1.78633631
H      1.36816350    -0.13196520     1.76711326
H     -0.03010961    -1.20966158     1.94588825
      20
Molecule       6154 -1856.69070464   CC1(C)CC(CO)O1
C      0.43826818     1.26530193     0.21010659
C     -0.02659338    -0.16603927    -0.01559323
C     -1.51381460    -0.33806113     0.26428954
C      0.48263678    -0.85307855    -1.31206987
C      1.22342185    -1.81355051    -0.36516659
C      2.74289843    -1.81710517    -0.38686933
O      3.25173331    -2.38040722     0.80490238
O      0.74930275    -1.09989691     0.80531879
H      1.51180132     1.36177108     0.02643456
H     -0.09090013     1.95284400    -0.45878490
H      0.23948173     1.57210614     1.24223829
H     -2.11010865     0.29686187    -0.40013388
H     -1.81917773    -1.37761884     0.11550302
H     -1.74030871    -0.06087694     1.29882912
H     -0.29055725    -1.30201005    -1.93706465
H      1.13355733    -0.23281588    -1.93326907
H      0.85258056    -2.84653538    -0.35944430
H      3.11230930    -2.42607329    -1.22029373
H      3.10868460    -0.78691582    -0.53478763
H      2.79701363    -1.92122309     1.52250660
      20
Molecule       6155 -1851.77793301   CC1(O)CC(CO)C1
C      0.50666901     1.33457565     0.18430785
C     -0.02163596    -0.08291932    -0.00447359
O     -1.42513912    -0.06876953    -0.21530192
C      0.78983169    -0.96039688    -1.01623827
C      1.30577657    -1.83414451     0.16406406
C      2.78218923    -1.67282960     0.47540297
O      3.05158708    -2.36316298     1.68656985
C      0.33824839    -1.08524309     1.12420471
H      1.58020924     1.34165525     0.39631616
H      0.34753806     1.93255982    -0.72286458
H     -0.01262979     1.82349038     1.01474190
H     -1.61263844     0.54582237    -0.93358362
H      0.12621841    -1.50080647    -1.69431209
H      1.55450881    -0.44137304    -1.60443892
H      1.09280480    -2.90128306     0.06400559
H      3.37999764    -2.07665910    -0.35877831
H      3.03479720    -0.60266124     0.56587739
H      3.97946499    -2.23919671     1.90625313
H      0.79253796    -0.66320375     2.02402224
H     -0.53298351    -1.67622768     1.41155703
      24
Molecule       6156 -2225.80244197   CCC1CC(C)(C)C1
C      0.11019219     1.51122472    -0.14014027
C      0.04333780    -0.00069926     0.09867238
C     -1.37737996    -0.55116321     0.07749490
C     -2.14905454    -0.58070389    -1.27307782
C     -2.68292648    -2.00716831    -0.92151909
C     -4.09089744    -1.96093825    -0.32192291
C     -2.60207250    -3.04883576    -2.03284967
C     -1.57898459    -2.08796491     0.18213447
H      1.14295435     1.87348913    -0.12731232
H     -0.32391450     1.77854915    -1.10977037
H     -0.44420065     2.05793397     0.63100081
H      0.63976608    -0.52002914    -0.66416884
H      0.50907926    -0.24160508     1.06395267
H     -1.97258181    -0.03697684     0.84147742
H     -2.89610112     0.19800524    -1.45305358
H     -1.46298779    -0.60496293    -2.12732128
H     -4.83440494    -1.70418139    -1.08556761
H     -4.36876318    -2.93288415     0.10230690
H     -4.16619562    -1.21633815     0.47763823
H     -1.59757305    -3.08968698    -2.46745646
H     -2.84393589    -4.05027158    -1.65652267
H     -3.30693731    -2.82105291    -2.84172869
H     -0.69553032    -2.63413766    -0.16642190
H     -1.87546364    -2.49571670     1.15327894
      22
Molecule       6157 -2044.50679875   CCC1CC(C)(C)O1
C      0.10735519     1.39274200     0.43220987
C      0.03040575    -0.09569276     0.08124860
C     -1.38523797    -0.54029962    -0.24722487
C     -1.67764649    -2.05105397    -0.33677885
C     -2.70054359    -1.79187121     0.80056251
C     -4.16391274    -1.89142282     0.38487863
C     -2.43209345    -2.50182259     2.12014020
O     -2.28901907    -0.39282235     0.87571991
H      1.12538990     1.68564818     0.70567421
H     -0.20470649     2.01556741    -0.41362614
H     -0.55268525     1.61713221     1.27490173
H      0.67199621    -0.32055465    -0.78168744
H      0.40257343    -0.69764526     0.91965112
H     -1.75859270     0.03017797    -1.11125345
H     -2.09625907    -2.40746231    -1.27979312
H     -0.83707962    -2.68926153    -0.05276570
H     -4.46174482    -2.93739801     0.25181375
H     -4.80708667    -1.44612454     1.15080511
H     -4.33811807    -1.36085908    -0.55571427
H     -1.38198097    -2.40190883     2.40806064
H     -3.04656887    -2.06962836     2.91689117
H     -2.67165640    -3.56828660     2.04370087
      22
Molecule       6158 -2041.97166050   CCC1CC(C)(O)C1
C      0.09651651     1.48410537    -0.17251412
C      0.03280982    -0.02604478     0.07749490
C     -1.38814906    -0.57599810     0.07331221
C     -2.17152845    -0.60667114    -1.27185441
C     -2.71158896    -2.00981153    -0.90316363
C     -4.12146832    -1.99960908    -0.32066196
O     -2.62244283    -2.90370411    -1.99896939
C     -1.58926202    -2.11411231     0.17679853
H      1.12933816     1.84624563    -0.17055349
H     -0.34525382     1.74374584    -1.14070426
H     -0.45158587     2.03645905     0.59915217
H      0.62051511    -0.55094084    -0.68772319
H      0.50726058    -0.26014536     1.04009928
H     -1.97744984    -0.06272350     0.84273890
H     -2.90544597     0.17903999    -1.46902246
H     -1.49431514    -0.68704264    -2.12732498
H     -4.85106657    -1.74560195    -1.09609497
H     -4.37980264    -2.98529871     0.08772921
H     -4.21417465    -1.27397499     0.49363169
H     -2.98825973    -3.75193338    -1.72486532
H     -0.73093555    -2.65729010    -0.22984578
H     -1.85421220    -2.53449552     1.15157795
      22
Molecule       6159 -2034.03366572   COC1CC(C)(C)C1
C     -0.81128848     1.65445873     0.00279703
O     -0.38872108     0.43762021     0.57329588
C     -1.11515715    -0.67163447     0.11136448
C     -0.81245685    -1.21713110    -1.31405902
C     -0.77140108    -2.66115215    -0.71310100
C     -2.10186525    -3.39830658    -0.89409894
C      0.39668337    -3.53752695    -1.15458821
C     -0.64359889    -2.01161487     0.70377411
H     -0.20023590     2.44933793     0.43760406
H     -0.68045330     1.66624681    -1.08999208
H     -1.87118993     1.86084137     0.22274516
H     -2.19311496    -0.50187852     0.25878071
H     -1.53869247    -1.02552851    -2.10871842
H      0.17795208    -0.88672633    -1.64183251
H     -2.25719957    -3.67319334    -1.94385159
H     -2.12202791    -4.31985406    -0.30083299
H     -2.95433054    -2.78548018    -0.58263821
H      1.35282197    -3.01941122    -1.02776650
H      0.43787535    -4.46437432    -0.56981938
H      0.30429216    -3.81708807    -2.21097218
H      0.39979683    -1.92783733     1.02035965
H     -1.23152712    -2.44400762     1.51753427
      20
Molecule       6160 -1849.76049007   COC1CC(C)(O)C1
C      0.10479250     1.23437307    -0.28212264
O     -0.02186085    -0.02395436     0.33959389
C     -1.30765023    -0.57133011     0.22079194
C     -1.73829074    -1.16553382    -1.15275485
C     -2.28379847    -2.40589289    -0.40054269
C     -3.79126412    -2.37823020    -0.16733185
O     -1.89026129    -3.60701005    -1.03808141
C     -1.44623774    -1.97240296     0.84523404
H      1.12842031     1.57878815    -0.11619793
H     -0.07830086     1.17943945    -1.36589117
H     -0.59231094     1.97225629     0.14659903
H     -2.05748161     0.13706658     0.60728702
H     -2.43656771    -0.60502471    -1.77876459
H     -0.85756774    -1.44737865    -1.73503729
H     -4.32412596    -2.51211496    -1.11393462
H     -4.09323486    -3.18259314     0.51581811
H     -4.11237867    -1.43205709     0.28021862
H     -2.24710321    -4.34592572    -0.53272355
H     -0.47654511    -2.47544281     0.83762525
H     -1.90205154    -2.05324154     1.83524523
      20
Molecule       6161 -1927.28991247   CC(=O)C1CC1(C)C
C     -0.09488404     1.46990844     0.17970835
C      0.05777359    -0.01344942    -0.11012561
O      1.14067768    -0.49854354    -0.37378543
C     -1.19563196    -0.81776756    -0.04962456
C     -1.25291773    -2.15106263    -0.77900047
C     -1.26175280    -2.15955236     0.71401370
C     -0.04429060    -2.66769320     1.46087642
C     -2.58064835    -2.44015967     1.41127913
H      0.87905186     1.95880316     0.14113187
H     -0.76714358     1.93058245    -0.55355709
H     -0.54982114     1.62176277     1.16526158
H     -2.10953379    -0.23328970    -0.01152880
H     -2.16636371    -2.38696242    -1.31492043
H     -0.33233129    -2.43212479    -1.27963009
H      0.88115852    -2.40631844     0.94729128
H     -0.00496701    -2.25345046     2.47524247
H     -0.09551861    -3.75879132     1.55375712
H     -2.71896152    -3.51913869     1.54797884
H     -2.61089522    -1.97515708     2.40324644
H     -3.43229334    -2.06485955     0.83555320
      18
Molecule       6162 -1740.77778304   CC(=O)C1CC1(C)O
C     -0.17730734     1.46709023    -0.06066376
C      0.13227855    -0.01372418     0.05421402
O      0.41949141    -0.52463764     1.11878830
C      0.06047695    -0.79373341    -1.21503002
C      0.81336562    -2.11815731    -1.31607125
C     -0.67961779    -2.12904727    -1.28502891
C     -1.43976547    -2.68978371    -0.10762150
O     -1.33563822    -2.27160817    -2.52034407
H      0.53857587     1.95059751    -0.73559717
H     -1.17172090     1.61379030    -0.49755580
H     -0.12934179     1.93593499     0.92265958
H     -0.02717016    -0.21459150    -2.12729578
H      1.30344327    -2.32962963    -2.25924194
H      1.34340650    -2.41021198    -0.41567117
H     -0.93138536    -2.46645654     0.83094456
H     -2.45174689    -2.27405875    -0.07508511
H     -1.52537416    -3.77934826    -0.20374174
H     -1.41053016    -3.21549350    -2.70204921
      19
Molecule       6163 -1800.96849130   CC(=O)C1NC1(C)C
C      0.16186310     1.43998192    -0.60234624
C      0.01846974     0.25070857     0.33290638
O      0.90254021    -0.07794811     1.09114034
C     -1.30453129    -0.45812678     0.25951695
N     -1.37404720    -1.85182313     0.74496671
C     -2.11279610    -0.83251956     1.48434884
C     -1.58953056    -0.54512915     2.87589504
C     -3.62271002    -0.78581781     1.34656334
H      1.11851064     1.93337557    -0.42875081
H      0.10326491     1.10961672    -1.64627207
H     -0.65747292     2.15203251    -0.44901938
H     -1.89846903    -0.20037561    -0.61587172
H     -1.99811513    -2.38311886     0.14117816
H     -0.50255548    -0.61402840     2.89971291
H     -1.89431065     0.45326628     3.20861847
H     -2.00327442    -1.27399465     3.58183600
H     -4.08609856    -1.53821926     1.99546187
H     -4.01754836     0.19160430     1.64369511
H     -3.94116400    -0.98134362     0.31732064
      18
Molecule       6164 -1739.14939596   CC(=O)C1OC1(C)C
C      0.72483271     1.38191073     0.19760051
C     -0.14023611     0.14483182     0.03937714
O     -0.80188698    -0.30677829     0.94538565
C     -0.11849051    -0.47047417    -1.33644123
O     -0.57371821    -1.81197826    -1.47730435
C     -1.36261977    -0.79800461    -2.09698354
C     -2.73382571    -0.58337829    -1.49789634
C     -1.29382015    -0.77397736    -3.61009418
H      1.78347862     1.11402488     0.09858955
H      0.50752044     2.11220412    -0.59041288
H      0.55374869     1.82817475     1.17747190
H      0.76576439    -0.22467864    -1.92784887
H     -2.69631211    -0.63522593    -0.41027802
H     -3.14149513     0.38614944    -1.80360878
H     -3.41501370    -1.35979237    -1.86281934
H     -1.96004687    -1.53683401    -4.02748024
H     -1.61460860     0.19798406    -3.99915741
H     -0.27915383    -0.97684583    -3.96065078
      19
Molecule       6165 -1809.31562226   CC(=O)N1CC1(C)C
C     -0.07598302     1.37861536    -0.17074956
C     -0.00799389    -0.13400470    -0.05357627
O      0.95401053    -0.78699491    -0.39877488
N     -1.11116105    -0.71265693     0.55956153
C     -2.51005276    -0.57809797     0.20824916
C     -1.81112384    -1.91736287     0.15908005
C     -1.50232949    -2.51916969    -1.19807259
C     -2.06127958    -2.91940882     1.26856292
H      0.92932415     1.76888453    -0.32992888
H     -0.69818078     1.65977320    -1.02821857
H     -0.52135600     1.82766806     0.72072777
H     -3.19044800    -0.34538493     1.02456224
H     -2.75680837    -0.10379520    -0.73993626
H     -1.41520875    -1.75069790    -1.97026326
H     -0.55573114    -3.06523243    -1.16873122
H     -2.29731104    -3.21321107    -1.48981325
H     -2.92581833    -3.54897929     1.03239576
H     -1.19201838    -3.57299571     1.39600313
H     -2.24660833    -2.41184360     2.21831049
      19
Molecule       6166 -1821.63739819   CC1(C)CC1C(N)=O
C     -0.33826772     1.50951466     0.12571244
C     -0.02705465     0.02847674     0.02724420
C     -1.19202051    -0.82004034    -0.45013818
C      1.35246606    -0.40551208    -0.36289748
C      0.89170935    -0.63699385     1.06340670
C      1.54094746     0.15780138     2.15186763
N      1.43840000    -0.39844609     3.39913419
O      2.13671129     1.20631492     1.96612834
H      0.51175976     2.07190891     0.51278464
H     -0.59971711     1.90222733    -0.86386872
H     -1.19633104     1.68537549     0.78566325
H     -1.52006637    -0.49691886    -1.44508888
H     -0.92318751    -1.87908804    -0.51611596
H     -2.05061039    -0.73014639     0.22550701
H      1.47241687    -1.27533746    -1.00013657
H      2.10941378     0.36320096    -0.47458785
H      0.61864256    -1.65311168     1.33332720
H      0.82118397    -1.16912378     3.58558532
H      1.77058965     0.14635732     4.17828381
      18
Molecule       6167 -1700.75397408   CC1(C)CN1C(N)=O
C     -0.23647847     1.54502134    -0.20823553
C      0.14315631     0.08872654    -0.02999577
C     -0.81327497    -0.72518502     0.81995149
C      0.89708851    -0.61438807    -1.12631142
N      1.57447584    -0.15678079     0.08018459
C      2.15042724    -0.99607921     1.04071044
N      3.07002396    -1.88067764     0.51156128
O      1.89323323    -0.93132344     2.22510941
H      0.50963315     2.07227845    -0.80768920
H     -1.20990075     1.63248219    -0.70271576
H     -0.30540222     2.04339337     0.76439482
H     -1.82713764    -0.64836128     0.41329887
H     -0.53273410    -1.78059729     0.84932854
H     -0.82048973    -0.35753932     1.84921507
H      0.73911240    -1.68467623    -1.24089565
H      1.15350970    -0.08748440    -2.04288766
H      3.47755660    -1.66086493    -0.38357583
H      3.69772902    -2.28021913     1.19179935
      18
Molecule       6168 -1695.26891381   CC1(C)NC1C(N)=O
C     -0.04277150     1.59081464    -0.39227651
C     -0.05548717     0.11213261    -0.06519205
C     -1.25088997    -0.65099702    -0.60441711
N      1.25562973    -0.53924152    -0.09060534
C      0.56629002    -0.40720465     1.20553543
C      1.20653392     0.48659030     2.23698776
N      0.86666999     0.16529432     3.52447101
O      1.95026046     1.41126711     1.97679137
H      0.84687720     2.06489478     0.02036082
H     -0.04920350     1.72812865    -1.47947256
H     -0.93289029     2.08492862     0.01309173
H     -1.27825729    -0.59040783    -1.69868419
H     -1.21621514    -1.70912560    -0.32385030
H     -2.19077754    -0.23165964    -0.22935187
H      1.17712328    -1.50011086    -0.41666939
H      0.09999343    -1.30344482     1.61362348
H      0.17356151    -0.52831760     3.74257645
H      1.17835138     0.78029395     4.25813132
      17
Molecule       6169 -1637.11321876   CC1(C)OC1C(N)=O
C      1.04357220     0.93840543    -0.53534794
C      0.04127715    -0.03948511     0.03469610
C     -1.15772984    -0.32209207    -0.84488995
O      0.59386861    -1.21070877     0.67158816
C     -0.09503069    -0.26001727     1.49307327
C      0.70115153     0.48431946     2.54008545
N      2.02382666     0.16559936     2.56521846
O      0.16709601     1.28708474     3.28030404
H      1.87705400     1.10895663     0.14668365
H      1.43873022     0.55571272    -1.48257115
H      0.55902725     1.89864159    -0.73950303
H     -0.83258089    -0.68656715    -1.82528889
H     -1.80327228    -1.07884581    -0.39357141
H     -1.74256484     0.58992039    -1.00248060
H     -1.06746182    -0.57794734     1.86723006
H      2.35374998    -0.60517415     2.00779430
H      2.59867857     0.54512349     3.29900629
      17
Molecule       6170 -1586.53470053   CC1([NH3+])CC1C([O-])=O
C      0.17426279     1.55485187    -0.19190224
C      0.11628311     0.06630592     0.00396988
N     -1.16776028    -0.50663627    -0.57500209
H     -1.25060447    -0.32208674    -1.58014466
H     -1.20204580    -1.51707687    -0.41887293
H     -1.97697132    -0.08777633    -0.10702511
C      1.28084109    -0.86667341    -0.10698702
C      0.58670950    -0.67342828     1.22653685
C      1.32046867     0.15457985     2.35639978
O      2.17238003     0.95325493     1.90937987
O      0.92473373    -0.10521213     3.49444415
H      1.06388170     1.88763768     0.35439197
H      0.25067811     1.83072758    -1.25135875
H     -0.69849678     2.05650388     0.24625838
H      1.17254643    -1.79471203    -0.66406417
H      2.25012722    -0.38144538    -0.16678833
H     -0.05513942    -1.47257187     1.59448409
      17
Molecule       6171 -1635.69567487   CC1(O)CC1C(N)=O
C     -0.27281058     1.51984625    -0.00034620
C      0.02395985     0.04081112    -0.02487663
O     -1.01011239    -0.75627017    -0.53791025
C      1.37565178    -0.48192003    -0.34053012
C      0.85538193    -0.63701499     1.08370530
C      1.51213760     0.15435287     2.16466475
N      1.36288442    -0.36147530     3.42476890
O      2.11561867     1.19763055     1.96808971
H      0.56614547     2.07653672     0.41783478
H     -0.47672865     1.87128633    -1.01680136
H     -1.15848350     1.72741627     0.61413107
H     -1.81103430    -0.55202465    -0.04207341
H      1.43891528    -1.37861030    -0.94538910
H      2.17612591     0.23968938    -0.45755363
H      0.48493946    -1.62116187     1.35128604
H      1.01942219    -1.29371202     3.57617949
H      1.87928464     0.08110997     4.16775146
      24
Molecule       6172 -2223.91740353   CC(C)C1CC1(C)C
C      0.15164518     0.85249684     1.68841947
C     -0.51034721    -0.53238441     1.75657587
C     -1.24567102    -0.72555092     3.09150788
C     -1.45149474    -0.73240275     0.58011304
C     -0.94036863    -1.12184616    -0.78954003
C     -1.81995993    -2.07886426    -0.01364285
C     -1.20144605    -3.35912526     0.51786829
C     -3.25121053    -2.25333076    -0.48923942
H      0.86009239     0.99385533     2.51166936
H      0.69232709     0.98723052     0.74649040
H     -0.59996457     1.64811204     1.75769915
H      0.28795110    -1.28296024     1.69695056
H     -2.06039658     0.00136908     3.19474564
H     -1.68257723    -1.72600998     3.16587791
H     -0.56928719    -0.58657371     3.94177020
H     -2.26676456    -0.00871219     0.57513168
H     -1.34939096    -0.62665655    -1.66462106
H      0.11441084    -1.36814788    -0.87604261
H     -1.21108546    -4.13667697    -0.25541391
H     -0.16325205    -3.22310856     0.83034320
H     -1.76206321    -3.74706408     1.37696376
H     -3.31259534    -2.99988432    -1.29062662
H     -3.90219168    -2.59088746     0.32645218
H     -3.66236215    -1.31574542    -0.87664441
      22
Molecule       6173 -2037.69894852   CC(C)C1CC1(C)O
C     -1.56635112     0.83772545    -0.68535162
C     -1.25911925    -0.52113828    -1.33282714
C     -2.03212427    -0.69339636    -2.64907464
C      0.23500731    -0.68041933    -1.55286077
C      1.17605684    -1.07740719    -0.42727780
C      0.95342195    -1.99828599    -1.60697623
C      0.25597691    -3.32779345    -1.42483619
O      1.96562224    -2.02802613    -2.58648901
H     -1.02703212     0.95807559     0.25932409
H     -1.26807293     1.66012273    -1.34639330
H     -2.63715500     0.94614355    -0.48311171
H     -1.59340393    -1.30227043    -0.63711758
H     -1.72871863     0.06617326    -3.37920696
H     -1.84674751    -1.67444822    -3.09658688
H     -3.11101457    -0.58966180    -2.49138941
H      0.65423303     0.04716881    -2.24522758
H      2.13236145    -0.57049387    -0.35988160
H      0.73678994    -1.35393937     0.52723642
H      0.96748829    -4.08583949    -1.07310102
H     -0.54945686    -3.27220048    -0.68844768
H     -0.16254049    -3.67797510    -2.37388522
H      2.66641158    -2.60665177    -2.26470114
      22
Molecule       6174 -2041.83925600   CC(C)C1OC1(C)C
C      0.32033960     0.71262509     1.52203486
C     -0.47006882    -0.56699898     1.83363332
C     -1.15027141    -0.49515339     3.20838409
C     -1.50382608    -0.80811431     0.75241294
O     -1.03719872    -1.19535296    -0.54634596
C     -1.88454632    -2.11222093     0.17347281
C     -1.22879534    -3.41069667     0.59238539
C     -3.27045729    -2.26918222    -0.41898490
H      1.10125156     0.88282694     2.27018672
H      0.79358517     0.64410742     0.53855112
H     -0.33721989     1.59015203     1.52059486
H      0.23456558    -1.40527629     1.83492815
H     -1.88283816     0.32006893     3.24249759
H     -1.67565889    -1.42567910     3.44655877
H     -0.41536025    -0.31039495     3.99819480
H     -2.27161927    -0.02739611     0.71798242
H     -1.19106106    -4.09996588    -0.25847698
H     -0.20762854    -3.25750844     0.94327478
H     -1.80449669    -3.89757433     1.38727152
H     -3.23837999    -2.92140675    -1.29888170
H     -3.95714064    -2.72006940     0.30594591
H     -3.67423028    -1.30157256    -0.72648252
      22
Molecule       6175 -2038.03152854   CC(O)C1CC1(C)C
C     -0.02207655     1.52417147    -0.17102915
C      0.02000769     0.02249446     0.12285556
O      0.68766027    -0.24055171     1.35965575
C     -1.36309149    -0.59550288     0.09096053
C     -1.93438964    -1.19264733    -1.17850894
C     -1.60270215    -2.08696601    -0.00510587
C     -0.42681811    -3.04048778    -0.11611670
C     -2.76285029    -2.64511279     0.79954261
H      0.98489211     1.94818447    -0.13132960
H     -0.44978347     1.71982486    -1.15949554
H     -0.64193408     2.04563812     0.56922663
H      0.65299668    -0.46159416    -0.62850387
H      0.14502604     0.12857380     2.06521312
H     -2.07914291    -0.05703239     0.71308725
H     -2.97572066    -1.00330817    -1.41845017
H     -1.28264087    -1.23481571    -2.04656289
H      0.36002221    -2.65863975    -0.77100805
H      0.02267344    -3.22412895     0.86545088
H     -0.75464282    -4.00359192    -0.52477687
H     -3.14988680    -3.56579004     0.34667365
H     -2.45235984    -2.88597048     1.82335031
H     -3.59016712    -1.93077560     0.86004292
      20
Molecule       6176 -1851.77165791   CC(O)C1CC1(C)O
C     -0.13042259     1.52320278     0.06629666
C      0.05505439     0.01210796    -0.09176876
O      0.70522324    -0.30245378    -1.32423718
C      0.78133034    -0.59112822     1.09243942
C      0.03334517    -1.18864307     2.27529698
C      0.83853365    -2.06764537     1.34477008
C      0.16364372    -3.06900599     0.43560883
O      2.10121418    -2.48520671     1.80789404
H      0.84173435     2.02399594     0.15270411
H     -0.65000184     1.93466003    -0.80307821
H     -0.70730380     1.75705925     0.96688003
H     -0.93320619    -0.45261785    -0.18564308
H      1.61860369    -0.00315194    -1.25568827
H      1.70377958    -0.07632441     1.35645152
H      0.43339344    -1.00690592     3.26642815
H     -1.05044494    -1.23376590     2.21931528
H     -0.81551008    -2.72077339     0.09834074
H      0.78038603    -3.25975916    -0.44670173
H      0.01038724    -4.01851161     0.96401357
H      1.96598474    -3.25851468     2.36731662
      21
Molecule       6177 -1915.95897399   CC(O)C1NC1(C)C
C     -0.03410917     1.47888751    -0.25922139
C      0.04004266     0.02811803     0.21689479
O      0.65845442    -0.07905490     1.49865872
C     -1.32920812    -0.62286488     0.22531413
N     -1.84659183    -1.12771955    -1.06127028
C     -1.58775892    -2.07785004     0.04373715
C     -0.46283427    -3.06412352    -0.19843848
C     -2.78485599    -2.66924062     0.76349623
H      0.96004898     1.93397037    -0.25471661
H     -0.44322034     1.52908113    -1.27270064
H     -0.68494040     2.07167361     0.39711518
H      0.69414954    -0.53049677    -0.45785782
H      0.15164980     0.46266537     2.11363574
H     -2.04094682    -0.10064484     0.87051495
H     -2.84269753    -0.93739686    -1.14163789
H      0.31573718    -2.63782324    -0.83245275
H     -0.00871483    -3.37504169     0.74827446
H     -0.84586314    -3.95922239    -0.70171465
H     -3.23454434    -3.47641530     0.17303736
H     -2.49229643    -3.09327200     1.73052621
H     -3.55531265    -1.91309692     0.94789518
      20
Molecule       6178 -1854.64502377   CC(O)C1OC1(C)C
C     -0.35288320     1.40713451     0.17117022
C      0.17187620     0.02746640    -0.22441461
O      0.97158611     0.07188832    -1.40362756
C      0.96173577    -0.59981927     0.90943993
O      0.23754591    -1.00945777     2.07362635
C      0.93294259    -2.01827341     1.30819038
C      0.05324519    -3.03682974     0.61728188
C      2.14557356    -2.59721602     2.00714759
H      0.47645875     2.07981927     0.42565435
H     -0.91580395     1.85186499    -0.65385376
H     -1.00242047     1.33118794     1.04785301
H     -0.67502021    -0.61445868    -0.48092145
H      1.65417277     0.73906379    -1.27063960
H      1.88166113    -0.04729589     1.13473386
H     -0.85893749    -2.58770146     0.22285380
H      0.59223734    -3.51479105    -0.20746233
H     -0.23850907    -3.81994377     1.32563240
H      1.83861980    -3.32695546     2.76436236
H      2.79733434    -3.11048833     1.29193437
H      2.72143007    -1.81229308     2.50340840
      18
Molecule       6179 -1813.54566359   CC1(C)CC(=O)C=C1
C     -0.04336420     1.54880746     0.01838907
C     -0.01485722     0.00805979    -0.01893144
C     -1.45605471    -0.53802984     0.01034974
C      0.79272089    -0.53400633    -1.22722929
C      1.96842561    -1.33238591    -0.63881757
O      2.82296181    -1.90868228    -1.27012482
C      1.84187760    -1.25232224     0.83566529
C      0.76909656    -0.52723165     1.16601275
H      0.96889272     1.96388803    -0.00966132
H     -0.59807176     1.94390527    -0.83918356
H     -0.53193773     1.91228168     0.92917692
H     -2.02588508    -0.16523660    -0.84729393
H     -1.46526939    -1.63188004    -0.02354866
H     -1.97827249    -0.22429175     0.92095888
H      0.20087141    -1.19103296    -1.87181585
H      1.18541797     0.26297972    -1.86603325
H      2.54397092    -1.73026621     1.50706015
H      0.44616518    -0.31245140     2.18122188
      17
Molecule       6180 -1707.23112682   CC1(C)NC(=O)C=C1
C     -0.04263199     1.55743196     0.01284974
C     -0.02650177     0.01582388     0.00775465
C     -1.46395915    -0.54028681    -0.02857745
N      0.77346930    -0.50442656    -1.09173444
C      1.86277687    -1.25071181    -0.69822889
O      2.67388732    -1.78729523    -1.42325598
C      1.80301662    -1.23986855     0.79746027
C      0.74646536    -0.53133215     1.19266044
H      0.97601972     1.95264679     0.02825537
H     -0.54938999     1.93689298    -0.88087435
H     -0.57920990     1.93745198     0.88795388
H     -1.98787141    -0.18613422    -0.92280136
H     -1.45338904    -1.63289050    -0.04249531
H     -2.03186886    -0.20647803     0.84560036
H      0.56514700    -0.34575057    -2.06329917
H      2.53728931    -1.74970612     1.40466138
H      0.42616292    -0.33419997     2.20856332
      17
Molecule       6181 -1692.39303792   CC1(C)OC(=N)C=C1
C     -0.00399766     1.53446999    -0.02372511
C     -0.00661282     0.00177067     0.03293377
C     -1.42936157    -0.56379546    -0.05823688
O      0.74820971    -0.49240232    -1.09625349
C      1.81963004    -1.22699729    -0.67841505
N      2.60404570    -1.74605185    -1.52917294
C      1.80252302    -1.23985055     0.79836930
C      0.75528365    -0.53528669     1.22012689
H      1.01909986     1.91720961     0.00510085
H     -0.47715818     1.87347279    -0.94936512
H     -0.55852197     1.95209459     0.82238938
H     -1.90465290    -0.22812727    -0.98400045
H     -1.40842775    -1.65631021    -0.05354211
H     -2.03491427    -0.22111014     0.78656524
H      3.34345896    -2.25645016    -1.04975034
H      2.54553671    -1.75447341     1.39203559
H      0.45092287    -0.34536251     2.24170432
      16
Molecule       6182 -1644.09112405   CC1(C)OC(=O)C=C1
C     -0.00387463     1.53450911    -0.01949310
C     -0.00761232     0.00217871     0.03561178
C     -1.42833027    -0.56677686    -0.05896865
O      0.75233510    -0.49191251    -1.08870134
C      1.82804678    -1.22907255    -0.66249497
O      2.60396045    -1.74083433    -1.41899244
C      1.79857715    -1.23690736     0.82203814
C      0.74699020    -0.53171740     1.22904907
H      1.01936991     1.91686477     0.00818603
H     -0.47946446     1.87497680    -0.94314676
H     -0.55616919     1.95011411     0.82892056
H     -1.90418265    -0.22792938    -0.98308071
H     -1.40496318    -1.65922523    -0.05816740
H     -2.03395936    -0.22875410     0.78750271
H      2.54421808    -1.75333982     1.40835407
H      0.43041136    -0.33616336     2.24613333
      16
Molecule       6183 -1627.52550158   CC1(O)CC(=O)C=C1
C     -0.03104437     1.55005175     0.03049339
C     -0.01710680     0.01733441    -0.00332547
O     -1.35517319    -0.48886944    -0.03766474
C      0.73822915    -0.56067524    -1.21619002
C      1.96716325    -1.28233589    -0.64476031
O      2.86873985    -1.76963192    -1.28348701
C      1.82725375    -1.26091984     0.83382300
C      0.74525893    -0.56051305     1.18158502
H      0.98338182     1.95791722    -0.01135890
H     -0.60144673     1.93383731    -0.82040201
H     -0.49941952     1.91625546     0.95243537
H     -1.84475105    -0.09114734     0.69108781
H      0.10212980    -1.28780330    -1.72827811
H      1.04111324     0.19134284    -1.94849467
H      2.53063197    -1.75730262     1.49062693
H      0.40184961    -0.38628481     2.19769492
      18
Molecule       6184 -1754.61562185   CC1(C)CC(=O)CO1
C      0.03010484     1.43341056     0.23290862
C     -0.06534970    -0.06964475    -0.06405748
C     -1.51566092    -0.53165647    -0.12529369
C      0.76501298    -0.45445317    -1.30218856
C      2.14461552    -0.76186270    -0.72380460
O      3.18681917    -0.85405619    -1.31466348
C      1.94192770    -0.92311008     0.78541608
O      0.55456805    -0.81756992     1.01448404
H      1.07152899     1.76974589     0.27409897
H     -0.47694169     2.01651996    -0.54250555
H     -0.43731351     1.65471353     1.19627100
H     -2.05001605    -0.02627190    -0.93546320
H     -1.56457124    -1.61111563    -0.29228403
H     -2.02501045    -0.30745120     0.81650405
H      0.37973967    -1.37250952    -1.76258398
H      0.82281162     0.31260950    -2.07682275
H      2.29996626    -1.89939929     1.12967360
H      2.52310437    -0.14854888     1.31124822
      19
Molecule       6185 -1825.31836874   CC1(C)CCC(=N)O1
C      0.10799990     1.41655426     0.19678255
C     -0.06583242    -0.08328685    -0.05961718
C     -1.53827114    -0.47554027    -0.10399092
C      0.73912848    -0.56973718    -1.28668292
C      2.10685284    -0.92101062    -0.69008604
C      1.77253629    -1.28441077     0.74098435
N      2.51502342    -1.93475796     1.52944215
O      0.53560858    -0.80311112     1.05635418
H      1.16540898     1.69748699     0.20961495
H     -0.39135626     2.00024379    -0.58306141
H     -0.32641915     1.68757484     1.16295487
H     -2.03286185     0.00228266    -0.95565495
H     -1.64288751    -1.55922967    -0.20509075
H     -2.05204924    -0.16310729     0.80974502
H      0.26619621    -1.46268822    -1.70732086
H      0.78401791     0.18732156    -2.07270281
H      2.62371969    -1.74021106    -1.19048902
H      2.78477096    -0.06045605    -0.69040072
H      2.06450065    -2.03297834     2.44125292
      20
Molecule       6186 -1942.32880441   CC1(C)CCC(=O)C1
C      0.20774914     1.42434156     0.13455333
C     -0.06831728    -0.08461517    -0.00087053
C     -1.57861175    -0.32690087    -0.08019877
C      0.67337486    -0.66147083    -1.24356538
C      2.12536989    -0.88184303    -0.79547875
C      2.04211492    -1.10743031     0.72074791
O      2.95506882    -1.43205417     1.43473443
C      0.59892969    -0.85001284     1.16306579
H      1.27877585     1.64401516     0.20108357
H     -0.19124488     1.97277109    -0.72554743
H     -0.26475019     1.82621059     1.03726939
H     -2.01090459     0.17563070    -0.95299260
H     -1.80453561    -1.39555030    -0.16323639
H     -2.09061704     0.05650762     0.80921711
H      0.22013575    -1.62113796    -1.51895396
H      0.58427456    -0.00345236    -2.11294353
H      2.63071377    -1.72167152    -1.27950625
H      2.75353512     0.00011717    -0.96786454
H      0.56576009    -0.34135346     2.13016970
H      0.12585727    -1.83285456     1.29994300
      19
Molecule       6187 -1839.22397857   CC1(C)CCC(=O)N1
C     -0.04351792     1.56926471    -0.01687912
C     -0.00220286     0.03784402    -0.01317579
C     -1.42819322    -0.53672322     0.07397210
C      0.77073410    -0.53404856    -1.23832412
C      1.50270030    -1.77535094    -0.70682261
C      1.63515093    -1.52490311     0.79921668
O      2.30662091    -2.14617238     1.59330780
N      0.82627913    -0.45739193     1.08780811
H      0.96867419     1.98314658    -0.02323790
H     -0.57463128     1.93646323    -0.90104540
H     -0.56611799     1.95411099     0.86612108
H     -2.04682099    -0.17194759    -0.75265058
H     -1.41457629    -1.63033686     0.03655720
H     -1.91077469    -0.23921771     1.01115020
H      0.09642404    -0.74602397    -2.07139159
H      1.49692143     0.20893134    -1.58218394
H      0.92519673    -2.69626128    -0.84437207
H      2.48410863    -1.94287269    -1.15406339
H      0.65159774    -0.21068393     2.05047952
      18
Molecule       6188 -1775.13267145   CC1(C)CCC(=O)O1
C      0.11414230     1.41590879     0.16461387
C     -0.06295229    -0.08849665    -0.05603226
C     -1.53443688    -0.48490468    -0.07113575
C      0.72223552    -0.59984591    -1.28976001
C      2.08452450    -0.98069661    -0.70826786
C      1.78122295    -1.27454963     0.75798211
O      2.46774565    -1.83989744     1.55893272
O      0.55588031    -0.77742461     1.06855187
H      1.17164940     1.69731682     0.15136596
H     -0.39959531     1.98067127    -0.61963014
H     -0.30233325     1.70812882     1.13226401
H     -2.03713419    -0.03618738    -0.93385148
H     -1.63775618    -1.57148847    -0.13567452
H     -2.03941699    -0.14385591     0.83695662
H      0.22521047    -1.48196031    -1.70475487
H      0.77352957     0.15517270    -2.07721389
H      2.55834531    -1.84557989    -1.17436260
H      2.80553799    -0.15680080    -0.74589565
      19
Molecule       6189 -1836.72084330   CC1(C)CNC(=O)C1
C     -0.45790325     1.60375472    -0.06359271
C      0.06513814     0.16683984     0.00879916
C     -1.10657300    -0.82943487    -0.03231577
C      1.05288038    -0.14390716    -1.15582335
N      1.95685508    -1.11613202    -0.57178670
C      2.00100546    -1.10855498     0.79819975
O      2.74769288    -1.76445841     1.49013236
C      0.94103290    -0.10163749     1.25487179
H      0.36107811     2.32920025    -0.01698795
H     -1.00840964     1.77705753    -0.99545378
H     -1.14022211     1.81480510     0.76655106
H     -1.71008278    -0.68818866    -0.93546381
H     -0.74794817    -1.86368251    -0.02291862
H     -1.76191494    -0.69341176     0.83425220
H      0.53463035    -0.55324661    -2.02992061
H      1.58318454     0.76511060    -1.47667526
H      2.65811926    -1.61360002    -1.09735641
H      1.46372187     0.80409039     1.58557723
H      0.38643977    -0.48930333     2.11218706
      18
Molecule       6190 -1725.64099962   CC1(C)CNC(=O)N1
C      0.11401660     1.44382665     0.07364667
C     -0.07786520    -0.08038404    -0.01562914
C     -1.56238814    -0.44185267    -0.08747703
C      0.72861558    -0.67350789    -1.20671893
N      2.02013784    -0.93832900    -0.59585974
C      1.88842496    -1.13786610     0.77384687
O      2.73822186    -1.54865506     1.53143453
N      0.58744210    -0.76945823     1.09664783
H      1.17692022     1.70092714     0.06157980
H     -0.37512548     1.95015868    -0.76513232
H     -0.32352695     1.83285714     0.99937610
H     -2.01696107    -0.03117472    -0.99537502
H     -1.69566769    -1.52667578    -0.08790671
H     -2.10660945    -0.03116855     0.76966166
H      0.24449691    -1.58842926    -1.57816507
H      0.80477535     0.03751786    -2.03496296
H      2.72082571    -1.48579965    -1.06954305
H      0.43080170    -0.46762581     2.04655991
      17
Molecule       6191 -1662.51291953   CC1(C)CNC(=O)O1
C     -0.08744058     1.58720888    -0.01008225
C      0.05074564     0.07132767    -0.03973036
C     -1.30119095    -0.63689791     0.06154921
C      0.87872810    -0.44277498    -1.24857027
N      1.65384194    -1.48823109    -0.61469220
C      1.76574503    -1.27663101     0.74448300
O      2.50881262    -1.81589867     1.51623077
O      0.85103108    -0.32901188     1.10369252
H      0.89667349     2.06302697     0.00349331
H     -0.63197706     1.93641209    -0.89339665
H     -0.63703248     1.90571040     0.87979973
H     -1.96100504    -0.32471673    -0.75425391
H     -1.17185384    -1.72160373     0.00779821
H     -1.78312576    -0.39292781     1.01179274
H      0.23305211    -0.83056803    -2.04229487
H      1.50849367     0.35311300    -1.67069572
H      2.42586353    -1.94247213    -1.07432860
      19
Molecule       6192 -1820.59447746   CC1(C)COC(=N)C1
C     -0.26817742     1.59188664     0.02986570
C      0.06482401     0.09840790     0.01755696
C     -1.22088872    -0.74261260    -0.06199136
C      1.01506842    -0.27576426    -1.14109005
O      1.73365660    -1.43994062    -0.70573502
C      1.72775551    -1.51172491     0.66201635
N      2.30123737    -2.41268066     1.33452639
C      0.92886355    -0.35295094     1.21474400
H      0.63725211     2.20371359     0.10214613
H     -0.80137441     1.88517286    -0.88151856
H     -0.91070290     1.84215524     0.88038092
H     -1.80208866    -0.48526214    -0.95395322
H     -0.99583632    -1.81303127    -0.10349124
H     -1.85430712    -0.56683880     0.81351698
H      0.49480426    -0.53035587    -2.06843556
H      1.73118617     0.53029927    -1.34941343
H      2.78505154    -3.06565515     0.71504560
H      1.62140894     0.44201022     1.51740512
H      0.36066863    -0.65027728     2.09721840
      17
Molecule       6193 -1642.32531241   CC1(C)COC(=N)O1
C     -0.07736873     1.58962818     0.04794204
C      0.04888675     0.07545406    -0.04040164
C     -1.30759474    -0.62945964     0.01823537
C      0.90462282    -0.40506714    -1.22829754
O      1.65623496    -1.48976917    -0.68256402
C      1.67909096    -1.36641755     0.67931538
N      2.35581988    -2.05350969     1.48590569
O      0.85029145    -0.37694397     1.07784770
H      0.91011743     2.05649111     0.08816710
H     -0.61381123     1.97743800    -0.82383522
H     -0.63219838     1.87638464     0.94519239
H     -1.95610149    -0.28307172    -0.79274472
H     -1.18557582    -1.71258767    -0.07538830
H     -1.79956954    -0.41974661     0.97138771
H      0.31106310    -0.77588734    -2.06664970
H      1.58971979     0.37428091    -1.58327526
H      2.94225249    -2.70943615     0.97535704
      18
Molecule       6194 -1770.28076823   CC1(C)COC(=O)C1
C      0.14917743     1.46756982     0.09546766
C     -0.05754586    -0.05456253     0.01021656
C     -1.54396528    -0.38956353    -0.13352589
C      0.77986311    -0.63625108    -1.15323942
O      2.09577586    -0.86970668    -0.62906147
C      2.05786367    -0.97932608     0.72988364
O      3.03250855    -1.22118499     1.37876484
C      0.62573711    -0.75266278     1.20082408
H      1.21187358     1.72414837     0.15667801
H     -0.26677802     1.96784213    -0.78538469
H     -0.34715862     1.87802191     0.98074225
H     -1.95899443     0.04686773    -1.04909321
H     -1.70857090    -1.47154717    -0.17173050
H     -2.11848726     0.00821955     0.70928012
H      0.36902242    -1.58881568    -1.51079199
H      0.87444226     0.04586421    -2.00193549
H      0.61689153    -0.18496224     2.13287357
H      0.17988846    -1.73372544     1.40529085
      17
Molecule       6195 -1660.01103928   CC1(C)COC(=O)N1
C      0.07011174     1.47019841     0.09849387
C     -0.07460725    -0.05727479    -0.00645890
C     -1.54438749    -0.46912101    -0.10867996
C      0.77677532    -0.62961451    -1.16794135
O      2.04391434    -0.95652057    -0.59041491
C      1.90779339    -1.06387349     0.76849688
O      2.79687834    -1.39838689     1.49939372
N      0.60656596    -0.73890486     1.09484121
H      1.12506347     1.76005653     0.11123902
H     -0.41427366     1.96670194    -0.74868658
H     -0.39840967     1.84173014     1.01605072
H     -1.99616323    -0.06296812    -1.01983902
H     -1.64037150    -1.55778686    -0.12483174
H     -2.11743405    -0.08636824     0.74215460
H      0.32616740    -1.54020031    -1.57976171
H      0.93515246     0.09042764    -1.97380574
H      0.43594711    -0.47894133     2.05411913
      16
Molecule       6196 -1595.80489792   CC1(C)COC(=O)O1
C      0.06621153     1.46362717     0.11094096
C     -0.04607698    -0.05370115    -0.03532672
C     -1.49047677    -0.53335613    -0.05779349
C      0.79790523    -0.59325189    -1.21118286
O      2.02891991    -0.98370518    -0.60338415
C      1.85433808    -1.10448114     0.74035603
O      2.67106362    -1.53318115     1.49076726
O      0.62253777    -0.66697811     1.09566378
H      1.11440009     1.77713505     0.10254168
H     -0.45107338     1.96593454    -0.71258821
H     -0.38312052     1.78742869     1.05316517
H     -2.00202723    -0.15092478    -0.94690358
H     -1.53356380    -1.62551747    -0.07342468
H     -2.02825654    -0.17769520     0.82497184
H      0.33778788    -1.46756051    -1.68518571
H      1.00468519     0.16313819    -1.97119048
      17
Molecule       6197 -1639.32016956   CC1(C)OCC(=N)O1
C     -0.12147280     1.63467733     0.26868699
C      0.07334578     0.14957718     0.02047713
C     -1.23472660    -0.61047484    -0.19367391
O      0.95401964    -0.01892906    -1.08012621
C      1.80290496    -1.11601186    -0.79469232
C      1.76975812    -1.22763166     0.71428244
N      2.53651677    -1.93316543     1.42305851
O      0.76314811    -0.42598183     1.15474898
H      0.84626290     2.10721490     0.44805244
H     -0.58420025     2.09658165    -0.60708415
H     -0.76725506     1.79589944     1.13524839
H     -1.76413705    -0.20176040    -1.05817676
H     -1.03711191    -1.67051835    -0.37486819
H     -1.87517830    -0.52464434     0.68789987
H      1.44866778    -2.04863636    -1.25715833
H      2.80859189    -0.90636230    -1.16529283
H      2.29941508    -1.84909640     2.41248362
      16
Molecule       6198 -1588.57347880   CC1(C)OCC(=O)O1
C      0.06447221     1.45305437     0.12243726
C     -0.06173553    -0.06211551    -0.01149311
C     -1.49742809    -0.55183430    -0.07147362
O      0.63021529    -0.53088119    -1.16759904
C      1.90437831    -0.98357862    -0.76823447
C      1.78960815    -1.19804963     0.73499310
O      2.56609723    -1.71153221     1.48319969
O      0.59564098    -0.68037589     1.11511918
H      1.11707626     1.74776471     0.15167190
H     -0.41094833     1.94031926    -0.73249559
H     -0.41695154     1.79694928     1.04133111
H     -1.98406864    -0.14918485    -0.96336663
H     -1.51357591    -1.64239577    -0.12212826
H     -2.05075371    -0.22494772     0.81208442
H      2.14968897    -1.91955536    -1.27759859
H      2.70123765    -0.25501773    -0.97822489
      18
Molecule       6199 -1757.74626659   CC1(O)CCC(=O)C1
C      0.17345320     1.49331570     0.14365711
C     -0.06683802    -0.01460772     0.01013511
O     -1.45813465    -0.28118651    -0.13117131
C      0.63398931    -0.60405953    -1.23729283
C      2.07786660    -0.89143163    -0.80409289
C      2.00460620    -1.11749995     0.71288556
O      2.91356764    -1.47773292     1.41395713
C      0.58145542    -0.79695376     1.17362166
H      1.24075641     1.73194696     0.19987568
H     -0.25499965     2.02119270    -0.71299002
H     -0.29269115     1.88017387     1.05799373
H     -1.92383258     0.16351700     0.58505585
H      0.11590474    -1.53359830    -1.49328757
H      0.55813345     0.06228621    -2.10002495
H      2.53852784    -1.75060752    -1.29829334
H      2.74412574    -0.03787115    -0.98018747
H      0.57918544    -0.28861713     2.14155863
H      0.04692310    -1.74830072     1.29293869
      17
Molecule       6200 -1651.60805998   CC1(O)CNC(=O)C1
C      0.33684948     1.40620167     0.01393207
C     -0.12798550    -0.05139123    -0.02415330
O     -1.54469786    -0.12909623    -0.09067823
C      0.55076265    -0.82524743    -1.19709545
N      1.73404153    -1.38487189    -0.57388905
C      1.66396405    -1.49253915     0.79250291
O      2.48885572    -2.01670354     1.50606626
C      0.34803134    -0.83388511     1.21050716
H      1.42772298     1.46886705     0.07540758
H      0.02371013     1.93757981    -0.89333679
H     -0.09136479     1.91799949     0.88027812
H     -1.84938797     0.48314100    -0.76910187
H     -0.14039429    -1.59762180    -1.56082944
H      0.81033186    -0.16849663    -2.03519523
H      2.45823768    -1.86875299    -1.08140668
H      0.48153014    -0.22187433     2.10416409
H     -0.37659515    -1.62075877     1.44515157
      17
Molecule       6201 -1634.92321071   CC1(O)COC(=N)C1
C      0.38577018     1.38541580     0.05925782
C     -0.11371984    -0.05830908    -0.01535230
O     -1.52984617    -0.11019698    -0.08815486
C      0.55614110    -0.83658314    -1.17511844
O      1.77257905    -1.37051523    -0.63762591
C      1.68819700    -1.45080828     0.73007742
N      2.59757163    -1.90831050     1.47442979
C      0.35696598    -0.89856707     1.18062778
H      1.47722578     1.42123028     0.13028435
H      0.09424612     1.94426132    -0.83857823
H     -0.03617613     1.88879689     0.93359569
H     -1.82602417     0.55744358    -0.71562737
H     -0.10398416    -1.65107575    -1.49640804
H      0.81303865    -0.21603165    -2.03845277
H      3.38882206    -2.23020391     0.91361344
H      0.44683653    -0.34819031     2.11730090
H     -0.35183211    -1.71964252     1.33360283
      16
Molecule       6202 -1584.57247842   CC1(O)COC(=O)C1
C      0.12389426     1.51840962     0.06804791
C     -0.05837659     0.00207126    -0.01578951
O     -1.43045722    -0.34793076    -0.10569432
C      0.77080592    -0.60961578    -1.17536903
O      2.05820722    -0.92206771    -0.62686841
C      1.98615787    -1.03670788     0.73244025
O      2.93259092    -1.33822452     1.39623348
C      0.56581375    -0.72240075     1.18084502
H      1.18261516     1.78490858     0.14719298
H     -0.27230271     2.00633133    -0.83078168
H     -0.40191211     1.91720962     0.93999737
H     -1.85192322     0.23415295    -0.74690223
H      0.28614597    -1.52681214    -1.52804330
H      0.92121877     0.07006358    -2.01848978
H      0.56920741    -0.15723704     2.11353580
H      0.03438389    -1.66451688     1.35378010
      18
Molecule       6203 -1708.58968482   CC1(C)COC(N)=N1
C      0.04675052     1.49985804     0.01035604
C     -0.01437128    -0.03151325     0.00297787
C     -1.47344169    -0.51190097    -0.01897896
C      0.80742425    -0.64003168    -1.17881082
O      1.68137364    -1.60315958    -0.55816058
C      1.51841297    -1.41696104     0.78165457
N      2.29852359    -2.24328845     1.54588412
N      0.66217300    -0.57098155     1.19816703
H      1.08409762     1.84459139     0.05804212
H     -0.41698263     1.91842673    -0.89025215
H     -0.48062789     1.89497250     0.88314206
H     -2.00564867    -0.11826241    -0.89263161
H     -1.51983813    -1.60494217    -0.04982232
H     -1.99304546    -0.17777111     0.88330571
H      0.19243087    -1.16224666    -1.91662696
H      1.42478978     0.10527766    -1.69238826
H      3.17168948    -2.52010319     1.12416347
H      2.36568683    -1.96106429     2.51118247
      22
Molecule       6204 -2112.73088324   CC1=CC(C)(C)CC1
C     -0.01266981     1.52219100     0.04806388
C      0.01237818     0.02664952     0.00842073
C     -0.32036760    -0.76532636    -1.01190716
C     -0.11748650    -2.24289588    -0.73153327
C     -1.33424010    -3.08883924    -1.14008426
C      1.13575120    -2.75664625    -1.47217880
C      0.09783564    -2.23846408     0.81429845
C      0.49485095    -0.79143858     1.18996339
H      0.98685154     1.92986182     0.24892101
H     -0.36849632     1.94757859    -0.89437325
H     -0.66191938     1.88739492     0.85437771
H     -0.66118249    -0.41212010    -1.98157582
H     -1.49028872    -3.06173863    -2.22466547
H     -1.19721025    -4.13779988    -0.85257811
H     -2.24764734    -2.72282995    -0.66018412
H      2.03112160    -2.20965560    -1.15981935
H      1.29965785    -3.82208489    -1.27234634
H      1.03207883    -2.63269563    -2.55597635
H     -0.84503488    -2.49507422     1.30849712
H      0.83737790    -2.98007340     1.13083993
H      1.58118911    -0.67562919     1.31666655
H      0.04726223    -0.46628693     2.13735715
      20
Molecule       6205 -1926.50929069   CC1=CC(C)(C)OC1
C      0.03434653     1.51944933    -0.03059967
C     -0.00610324     0.02566124    -0.02162709
C     -1.03335783    -0.78830619     0.20136203
C     -0.61578682    -2.23656860     0.11093050
C     -0.78558964    -2.98471588     1.44150610
C     -1.32171146    -2.98499155    -1.02947510
O      0.79429926    -2.16355370    -0.19501527
C      1.21919604    -0.81285141    -0.28738383
H      0.74287580     1.90145339     0.71524126
H      0.36978088     1.90123204    -1.00319791
H     -0.94769357     1.94895497     0.18255517
H     -2.05157480    -0.48992644     0.42225668
H     -1.84360511    -3.06914407     1.71165574
H     -0.37011468    -3.99396833     1.36158609
H     -0.26387960    -2.45764029     2.24465610
H     -1.17975180    -2.45812755    -1.97673533
H     -0.91045631    -3.99426002    -1.12869083
H     -2.39655234    -3.06939359    -0.83686377
H      1.64562239    -0.61443835    -1.28505401
H      2.02074255    -0.61421551     0.44379289
      20
Molecule       6206 -1928.46272767   CC1=CC(C)(O)CC1
C      0.00265737     1.52609411     0.07141205
C     -0.03480092     0.03233324     0.00643389
C     -0.06703784    -0.73300208    -1.08627970
C     -0.01297986    -2.21422848    -0.77245419
C     -0.97659532    -3.06572937    -1.60202522
O      1.32834895    -2.72056825    -0.93632434
C     -0.30490583    -2.24065923     0.74683827
C      0.00463663    -0.81709514     1.26070331
H      0.90641398     1.87348012     0.58856339
H     -0.01441314     1.97823773    -0.92394831
H     -0.84906916     1.91892939     0.64121521
H     -0.07333278    -0.36080140    -2.10743990
H     -0.72521915    -3.00824552    -2.66802246
H     -0.91325062    -4.11518374    -1.29825833
H     -2.01047733    -2.72573758    -1.48398932
H      1.60362050    -2.52803974    -1.83909651
H     -1.36175890    -2.47202068     0.90928109
H      0.28749602    -3.01941901     1.23185160
H      0.99574427    -0.75186181     1.72985556
H     -0.71384559    -0.47748158     2.01660410
      19
Molecule       6207 -1823.45529313   CC1=NC(C)(C)CO1
C      0.00998512     1.47264508    -0.01075154
C     -0.05453464    -0.01643232    -0.04377396
N     -1.06735332    -0.73736186     0.21325159
C     -0.65914479    -2.15007713     0.05084760
C     -0.83747645    -2.88491749     1.38526365
C     -1.51343218    -2.80091455    -1.04417977
C      0.84239032    -2.04314771    -0.36326495
O      1.11461781    -0.62853795    -0.39022923
H      0.77272438     1.80301469     0.70135517
H      0.29418185     1.86125691    -0.99375896
H     -0.96013531     1.87616845     0.27675865
H     -1.88520862    -2.85682415     1.69694128
H     -0.52964454    -3.93297289     1.29813394
H     -0.23796941    -2.41419635     2.17040473
H     -1.39668007    -2.27017338    -1.99397825
H     -1.22348238    -3.84672262    -1.19578754
H     -2.57106327    -2.77163893    -0.76807470
H      1.52173285    -2.51109285     0.35612010
H      1.04472738    -2.45199544    -1.35820022
      22
Molecule       6208 -2112.81936208   CC1=CCC(C)(C)C1
C     -0.54139411     1.40943937     0.13750337
C     -0.08532936    -0.00928875     0.00481099
C     -0.20718438    -0.80490000    -1.05985793
C      0.41074379    -2.16179331    -0.84371961
C      0.66050368    -2.21964175     0.69786117
C     -0.51291050    -2.95014624     1.37298052
C      1.97972094    -2.91526117     1.04998869
C      0.64588801    -0.71943490     1.12372422
H      0.30136088     2.07953487     0.35262243
H     -1.03105262     1.76408389    -0.77385331
H     -1.24676317     1.52470479     0.97070888
H     -0.66769849    -0.51189584    -1.99834930
H     -0.22919109    -2.98627956    -1.18303286
H      1.35212062    -2.25751148    -1.40473758
H     -0.56735198    -3.99439585     1.04566072
H     -0.40534508    -2.94545764     2.46351221
H     -1.46533044    -2.46932444     1.12582854
H      2.83187879    -2.40996010     0.58254607
H      2.14854065    -2.92236056     2.13304054
H      1.98151157    -3.95704814     0.70922934
H      1.66567922    -0.31901086     1.22605599
H      0.16602031    -0.57413911     2.10085811
      20
Molecule       6209 -1928.41378193   CC1=CCC(C)(O)C1
C     -0.41110251     1.39360799     0.14668851
C     -0.02307564    -0.04503139     0.01682064
C     -0.15032190    -0.82533474    -1.05952339
C      0.39117037    -2.21263780    -0.83547182
C      0.59774499    -2.28172064     0.71071703
C     -0.55924760    -3.02935626     1.38033577
O      1.84312362    -2.87239645     1.07879793
C      0.63212518    -0.79721292     1.15310516
H      0.45804342     2.01829192     0.39058106
H     -0.85560165     1.77686662    -0.77607225
H     -1.13340956     1.53913341     0.96033416
H     -0.56446314    -0.50165381    -2.00935286
H     -0.27596697    -3.00338120    -1.20220409
H      1.35860608    -2.35378585    -1.33639027
H     -0.60647943    -4.06845138     1.03109105
H     -0.43189585    -3.03547830     2.46697712
H     -1.51722820    -2.55607217     1.14159319
H      1.79598536    -3.81227118     0.87371027
H      1.67561287    -0.48299322     1.28706509
H      0.13194090    -0.63963138     2.11690990
      19
Molecule       6210 -1826.00360908   CC1=NCC(C)(C)O1
C     -0.23400415     1.44493578     0.11100238
C     -0.01995586    -0.02255255    -0.04419629
N     -0.19354986    -0.69847588    -1.10709405
C      0.14039586    -2.08630885    -0.77380243
C      0.55277660    -2.07513703     0.73088972
C     -0.39463786    -2.87609689     1.61913864
C      2.01408495    -2.45239693     0.95556834
O      0.40047991    -0.66251712     1.07980525
H      0.69389370     1.93263692     0.42608119
H     -0.56801402     1.86892869    -0.83531113
H     -0.98189950     1.63948380     0.88619673
H     -0.72403143    -2.73552541    -0.95664649
H      0.95244290    -2.44317152    -1.41826981
H     -0.32649156    -3.94264901     1.38101889
H     -0.14701212    -2.74294780     2.67644712
H     -1.42899376    -2.55612065     1.46323279
H      2.66940001    -1.83548282     0.33382027
H      2.29835985    -2.31235916     2.00271725
H      2.17948917    -3.50194402     0.69104998
      20
Molecule       6211 -1922.48193492   CC1(C)CC(O)C=C1
C      0.08696991     1.53019025    -0.03127127
C     -0.00227329    -0.00446120    -0.00021684
C     -1.48510517    -0.43137585     0.04684526
C      0.74057005    -0.66809146    -1.19837045
C      1.52865378    -1.87908579    -0.63023917
O      2.81925184    -2.05598079    -1.20368330
C      1.54398799    -1.60242687     0.85558820
C      0.74252883    -0.59299765     1.18581438
H      1.12907826     1.86570567    -0.02463460
H     -0.39151780     1.93159862    -0.93170289
H     -0.41480914     1.97416054     0.83616292
H     -2.03398305    -0.02195857    -0.80862635
H     -1.58471330    -1.52106720     0.02696439
H     -1.97078032    -0.06883810     0.95962195
H      0.06374885    -0.94896966    -2.00987700
H      1.46938148     0.03397064    -1.61984166
H      1.01849723    -2.82652309    -0.84509387
H      3.34549750    -1.28535555    -0.96204158
H      2.13986769    -2.19884975     1.53820790
H      0.57380452    -0.22758353     2.19503443
      18
Molecule       6212 -1737.45135534   CC1(O)CC(O)C=C1
C      0.02988323     1.55222630    -0.02014125
C      0.03747260     0.02307932     0.01196997
O     -1.31636585    -0.46568633    -0.01924282
C      0.75994670    -0.63423003    -1.18451980
C      1.49004806    -1.88134404    -0.62519771
O      2.75901044    -2.13231072    -1.21536867
C      1.54152130    -1.60119063     0.86057118
C      0.78255027    -0.56315787     1.20130365
H      1.04748479     1.95582573    -0.01721374
H     -0.48845304     1.91033345    -0.91463660
H     -0.49140409     1.95503007     0.85687432
H     -1.75069034    -0.18348706     0.79314395
H      0.05375533    -0.86458325    -1.98427946
H      1.51486000     0.04931983    -1.58720620
H      0.91964149    -2.79682994    -0.82164409
H      3.32641173    -1.38092393    -1.00901668
H      2.12592806    -2.21927423     1.53401608
H      0.63857167    -0.18446585     2.20946814
      22
Molecule       6213 -2108.98088666   CC1CC(C)(C)C=C1
C     -0.01688132     1.61372282     0.00913451
C      0.02102461     0.08119937     0.03337560
C      0.76259723    -0.54797300    -1.17674235
C      1.52883908    -1.79615351    -0.64146039
C      0.73219730    -3.09537132    -0.88694559
C      2.92792234    -1.92836111    -1.26369576
C      1.58564862    -1.49672062     0.84709389
C      0.77405617    -0.50656324     1.20801261
H      0.99742479     2.02799448    -0.00274145
H     -0.54144808     1.98078066    -0.87958997
H     -0.53261885     2.01384342     0.88890616
H     -1.02026817    -0.27533539     0.06435781
H      0.08885275    -0.79716028    -2.00235006
H      1.48585387     0.18042833    -1.56222895
H      0.67075864    -3.31826185    -1.95842377
H      1.20981917    -3.95049193    -0.39556833
H     -0.28707812    -3.01431763    -0.49629789
H      3.53076913    -1.03519738    -1.07082542
H      3.46474327    -2.79174978    -0.85397339
H      2.86294081    -2.06510190    -2.34932599
H      2.20063632    -2.08467996     1.52229964
H      0.62431308    -0.15556216     2.22453832
      20
Molecule       6214 -1924.37136593   CC1CC(C)(O)C=C1
C      0.04410902     1.61450916    -0.03247768
C      0.03951466     0.08232386     0.02825516
C      0.73752608    -0.60003998    -1.17711590
C      1.50204962    -1.82658587    -0.62003039
C      0.78323228    -3.15775763    -0.87893256
O      2.79068298    -1.84647356    -1.24764353
C      1.58115971    -1.50836182     0.86220135
C      0.79420810    -0.49360724     1.20681670
H      1.06899266     1.99908169    -0.07163207
H     -0.48545028     1.97417826    -0.92103827
H     -0.44594842     2.04870961     0.84579900
H     -1.00992421    -0.24495147     0.08481941
H      0.04333946    -0.86777341    -1.97832610
H      1.48620241     0.07692494    -1.59931676
H      0.75131419    -3.36419786    -1.95342085
H      1.30308919    -3.98805311    -0.38444827
H     -0.24088677    -3.13608094    -0.49349504
H      3.23930271    -2.65482955    -0.97708685
H      2.19746733    -2.09433352     1.53760862
H      0.66721625    -0.10983774     2.21469232
      20
Molecule       6215 -1925.64458264   CC1OC(C)(C)C=C1
C      0.28208366     1.57686929    -0.12367911
C     -0.01080147     0.09027479     0.08467173
O      0.43824441    -0.66008073    -1.04698972
C      1.29574624    -1.74948510    -0.65094627
C      0.60536233    -3.07753617    -1.00085367
C      2.62894845    -1.61492671    -1.39923410
C      1.44088754    -1.55840071     0.84194569
C      0.70341514    -0.53607480     1.25390766
H      1.35999629     1.74947838    -0.19392452
H     -0.18722471     1.92444106    -1.04836922
H     -0.11562394     2.16941208     0.70733307
H     -1.10291073    -0.03603999     0.18660130
H      0.42420062    -3.13320519    -2.07859525
H      1.22654160    -3.93221101    -0.71230199
H     -0.35440284    -3.15731518    -0.48346671
H      3.10845239    -0.66346800    -1.15570029
H      3.31163111    -2.42871597    -1.13277300
H      2.45792111    -1.65067040    -2.47943624
H      2.06389033    -2.20135152     1.45188666
H      0.59921917    -0.17301611     2.26910867
      20
Molecule       6216 -1869.60171197   CC1(C)CC(O)CO1
C      0.17720212     1.52579549    -0.36908061
C      0.06885034     0.02525291    -0.08004979
C     -1.37014898    -0.37333008     0.25443797
C      0.67168741    -0.83937643    -1.21816826
C      2.09624096    -1.13605398    -0.74805734
O      2.92270510    -0.04970164    -1.15141295
C      1.89169330    -1.20185677     0.76841610
O      0.89492436    -0.24885699     1.07972017
H      1.20628910     1.78033465    -0.62966357
H     -0.47861782     1.81269382    -1.19814325
H     -0.11657185     2.09851657     0.51569881
H     -2.03061990    -0.20560142    -0.60320258
H     -1.42517374    -1.43140203     0.52883824
H     -1.74457291     0.21745857     1.09563129
H      0.11838869    -1.77765939    -1.32384907
H      0.67116193    -0.33000567    -2.18365809
H      2.48254910    -2.08437129    -1.14826868
H      3.76522688    -0.12578323    -0.69254272
H      1.58093512    -2.21977744     1.06007150
H      2.80204497    -0.95782864     1.33082189
      22
Molecule       6217 -2054.47917924   CC1(C)CCC(O)C1
C      0.33483155     1.38086454     0.21702242
C     -0.01594023    -0.10598949     0.01719509
C     -1.53774460    -0.26624397    -0.07165822
C      0.70153324    -0.68058432    -1.22979711
C      2.14064896    -1.00940516    -0.77385035
C      2.07679945    -1.18399275     0.77305175
O      2.85072481    -0.20345908     1.46742538
C      0.59880862    -0.97211312     1.14333962
H      1.40968996     1.52916544     0.34123462
H     -0.00663999     1.97894254    -0.63561982
H     -0.15367929     1.77358068     1.11586586
H     -1.94756393     0.30876880    -0.90999131
H     -1.82036153    -1.31515385    -0.21595389
H     -2.02803470     0.09028111     0.84124995
H      0.19271156    -1.60032765    -1.54328218
H      0.67311158     0.00433496    -2.08326412
H      2.53416309    -1.89941229    -1.27381319
H      2.82491159    -0.18534429    -1.00042159
H      2.41484349    -2.18568054     1.07368980
H      3.76609514    -0.29813968     1.18537569
H      0.50812183    -0.52729641     2.13824425
H      0.09290273    -1.94475990     1.16726741
      20
Molecule       6218 -1870.36288095   CC1(O)CCC(O)C1
C      0.54298365     1.30634457     0.25859835
C     -0.06332445    -0.07469929    -0.00989991
O     -1.48555629     0.02049675    -0.08506361
C      0.54115021    -0.75120857    -1.26664117
C      1.79834674    -1.50930343    -0.78280160
C      1.67120889    -1.62582428     0.76712848
O      2.62370358    -0.80797739     1.45069315
C      0.27464930    -1.08882314     1.09773450
H      1.62244443     1.24009169     0.41240084
H      0.35251050     1.98297940    -0.58441274
H      0.09651820     1.74227539     1.15745386
H     -1.70138873     0.74395654    -0.68263094
H     -0.20842915    -1.45257040    -1.64640801
H      0.75671574    -0.03694942    -2.06780196
H      1.88271215    -2.49141326    -1.25701028
H      2.71607943    -0.96093425    -1.01856921
H      1.78441862    -2.66641129     1.10035941
H      3.50303254    -1.10604429     1.19711720
H      0.23754760    -0.66531498     2.10401087
H     -0.46060029    -1.89807604     1.04062138
      22
Molecule       6219 -2054.37250263   CC1CC(C)(C)CO1
C     -0.19831495     1.38252162     0.25194200
C     -0.03259259    -0.08400144    -0.12821204
C      1.06726590    -0.35622502    -1.17224974
C      1.70437313    -1.68631089    -0.70961411
C      0.87056003    -2.88902406    -1.18451253
C      3.16217019    -1.83914521    -1.15074964
C      1.56441306    -1.51017955     0.81405993
O      0.32218518    -0.85761960     1.03141513
H      0.74597426     1.79489613     0.62279425
H     -0.51588147     1.97265902    -0.61485226
H     -0.95196456     1.49255425     1.03679746
H     -0.99876417    -0.46697401    -0.48706273
H      0.67217693    -0.40390537    -2.19097177
H      1.81639511     0.44421459    -1.14503559
H      0.84390685    -2.94160994    -2.27839830
H      1.29732130    -3.82839545    -0.81619814
H     -0.15982715    -2.82831302    -0.82196306
H      3.76917272    -0.98814962    -0.82361217
H      3.60802637    -2.74944010    -0.73381409
H      3.23972566    -1.90708610    -2.24127512
H      1.55062629    -2.46102836     1.35853940
H      2.39851943    -0.90601609     1.20837465
      20
Molecule       6220 -1869.90291651   CC1CC(C)(O)CO1
C      0.64408178     1.50550109     0.01737501
C      0.00136336     0.12415106    -0.00248755
C      0.39492303    -0.74899539    -1.21845814
C      1.41542447    -1.74473481    -0.64691952
C      1.51886197    -3.06956992    -1.39908072
O      2.67230818    -1.05954155    -0.66485488
C      0.89177136    -1.87973441     0.79156705
O      0.43513403    -0.59747045     1.16537165
H      1.72788448     1.41324446    -0.08876894
H      0.25679141     2.12264753    -0.80046126
H      0.42363416     2.01044484     0.96239332
H     -1.09185458     0.22969707     0.04841790
H     -0.47127508    -1.28816401    -1.61184508
H      0.83585482    -0.16693006    -2.03032497
H      1.86782338    -2.89692018    -2.42087031
H      2.23611841    -3.73918670    -0.90882994
H      0.55502140    -3.58609526    -1.44080775
H      3.30142398    -1.57525382    -0.14920368
H      0.08027242    -2.62683333     0.83210219
H      1.67147605    -2.19154318     1.49734618
      24
Molecule       6221 -2241.11116298   CC1CCC(C)(C)C1
C     -0.32175489     1.47975792    -0.02423592
C      0.04773623    -0.00149969     0.00833684
C      0.85567919    -0.49935295    -1.20104003
C      1.35955212    -1.88004630    -0.75214321
C      1.60761504    -1.77262911     0.79165457
C      0.93774533    -2.94212025     1.53036548
C      3.11127699    -1.76435369     1.10873509
C      0.94997260    -0.41211272     1.18685243
H      0.57710816     2.10526713    -0.08229176
H     -0.94845950     1.71656242    -0.89098735
H     -0.87385610     1.77532910     0.87454737
H     -0.87972158    -0.59106343     0.05841429
H      0.27371158    -0.53373702    -2.12769006
H      1.70026919     0.18142346    -1.37554449
H      0.58881383    -2.63359504    -0.95181677
H      2.25776154    -2.20050205    -1.28914160
H      1.31894797    -3.90537218     1.17211139
H      1.12476727    -2.88998013     2.60910144
H     -0.14743279    -2.93854795     1.37870582
H      3.63054818    -0.98095194     0.54541167
H      3.29036359    -1.58068646     2.17453166
H      3.57566913    -2.72371579     0.85314150
H      1.72673042     0.35264626     1.31913648
H      0.40602888    -0.47482547     2.13529433
      22
Molecule       6222 -2059.42897393   CC1CCC(C)(C)O1
C     -0.02705394     1.54225067     0.09471142
C      0.08398702     0.02957438    -0.00322832
C      0.79879207    -0.50980519    -1.24613118
C      1.25727899    -1.89181726    -0.76507752
C      1.54345678    -1.67484008     0.74613446
C      0.98547947    -2.80636002     1.61381712
C      3.03363562    -1.45491750     1.02652435
O      0.86164726    -0.44928915     1.09188500
H      0.96448079     2.00202887     0.03543989
H     -0.64600437     1.93541263    -0.71832315
H     -0.48345168     1.83417150     1.04475346
H     -0.92932530    -0.40839563     0.04577268
H      0.15320323    -0.54917515    -2.12760723
H      1.65711636     0.12941147    -1.48410204
H      0.45350179    -2.62421878    -0.89628780
H      2.13391026    -2.26799720    -1.29840855
H      1.45477674    -3.76309913     1.35953680
H      1.16881090    -2.60495832     2.67358031
H     -0.09437735    -2.90533443     1.46728573
H      3.44307330    -0.68282065     0.36801192
H      3.17661187    -1.12700902     2.06032971
H      3.60299932    -2.37788065     0.87418461
      22
Molecule       6223 -2057.87714301   CC1CCC(C)(O)C1
C      0.06617499     1.59977369    -0.01777238
C      0.02964130     0.07238237    -0.05181919
C      0.84012518    -0.56041351    -1.20200647
C      1.07209174    -1.99479180    -0.71721615
C      1.45633187    -1.81036540     0.76805583
C      1.28017785    -3.06744567     1.61826792
O      2.81578980    -1.35045259     0.85648274
C      0.59164066    -0.60757160     1.22934623
H      1.09415537     1.96071063     0.10195860
H     -0.33435233     2.02933932    -0.94274742
H     -0.52506643     1.99628399     0.81485475
H     -1.01571054    -0.24240199    -0.17359840
H      0.32821319    -0.49869701    -2.16693903
H      1.80544171    -0.05081567    -1.29898384
H      0.14421137    -2.57657026    -0.79192060
H      1.84380028    -2.53839849    -1.27390554
H      1.90448491    -3.88671987     1.24000300
H      1.57273140    -2.87096933     2.65418041
H      0.24090077    -3.41158033     1.60956419
H      3.38255524    -2.05383126     0.52079616
H      1.23302887     0.07249994     1.79680855
H     -0.21224499    -0.93003804     1.89709581
      22
Molecule       6224 -2056.47152180   CC1COC(C)(C)C1
C     -0.32806149     1.46636205    -0.02199777
C      0.06812337    -0.00617671     0.04208671
C      0.90382171    -0.50056647    -1.14318646
O      1.52030799    -1.70020220    -0.70918086
C      1.69957932    -1.67997189     0.72770113
C      1.03226467    -2.94351627     1.28016796
C      3.20070590    -1.67842440     1.02838452
C      0.99638535    -0.38492099     1.20818186
H      0.55791417     2.10929557    -0.07993135
H     -0.94967740     1.67422205    -0.89966542
H     -0.89824808     1.76426046     0.86377558
H     -0.83919846    -0.62127407     0.09623841
H      0.31150449    -0.72327547    -2.03709087
H      1.65772752     0.25827029    -1.41919997
H      1.43493553    -3.82895767     0.77969195
H      1.20919450    -3.04363659     2.35622844
H     -0.04804601    -2.92026898     1.10769010
H      3.68435848    -0.81418797     0.56311451
H      3.38420462    -1.63423755     2.10752296
H      3.67198573    -2.58479832     0.63645126
H      1.73321942     0.41214114     1.36494048
H      0.46398901    -0.52963777     2.15208936
      20
Molecule       6225 -1875.46578795   CC1COC(C)(C)O1
C     -0.08416635     1.52967317     0.06845058
C      0.09079184     0.02263517     0.03792383
C      0.78810550    -0.54768755    -1.19744125
O      1.36029144    -1.75082729    -0.71711368
C      1.62698289    -1.58689223     0.68080418
C      1.03368660    -2.78605879     1.41681648
C      3.12547393    -1.42441952     0.92291149
O      0.97947172    -0.37864219     1.07785023
H      0.88004102     2.02973356    -0.06276650
H     -0.76046423     1.85228815    -0.72975694
H     -0.50945244     1.84752223     1.02408320
H     -0.88565497    -0.47199759     0.16755189
H      0.10745198    -0.78803464    -2.01897761
H      1.55832942     0.14887946    -1.56544658
H      1.47761838    -3.71474362     1.04771977
H      1.22469215    -2.70558911     2.49034245
H     -0.04570509    -2.82875167     1.25168879
H      3.50795922    -0.58444672     0.33790150
H      3.31966215    -1.22806379     1.98100016
H      3.65771121    -2.33283355     0.62856356
      20
Molecule       6226 -1873.83677337   CC1OCC(C)(C)O1
C      0.02295835     1.45803459    -0.16941584
C      0.02633036    -0.02308010     0.15785033
O      0.24619269    -0.81926769    -1.00617170
C      1.42067671    -1.58912724    -0.80206424
C      1.59883139    -1.60551200     0.72614950
C      0.76873125    -2.71359194     1.38690925
C      3.05350674    -1.63982483     1.17568807
O      1.06801653    -0.31305935     1.06329344
H      0.98459617     1.74668713    -0.60167769
H     -0.77309641     1.67833569    -0.88551615
H     -0.14922815     2.04254557     0.73886997
H     -0.94660198    -0.32560013     0.58155366
H      1.26885472    -2.58469209    -1.23088197
H      2.28711322    -1.12107157    -1.29174270
H      1.20193587    -3.69783165     1.18156563
H      0.74100176    -2.56681701     2.47026058
H     -0.25816009    -2.71211589     1.01015511
H      3.60402367    -0.79719234     0.74929184
H      3.11973160    -1.57806759     2.26571328
H      3.53347007    -2.57101536     0.85840186
      22
Molecule       6227 -2036.14460757   CC1(C)C(O)C1(C)C
C     -0.01160038     1.54248830     0.06258678
C      0.02633310     0.02276349     0.04981222
C     -1.19143602    -0.58294804    -0.62938473
C      1.37074564    -0.66323291    -0.13987070
O      2.55069109     0.08398639    -0.24799695
C      0.70491504    -0.71991452     1.21338181
C      1.31091745     0.08135318     2.35513079
C      0.14969658    -2.05567083     1.68398162
H      0.94686983     1.98071585     0.34269772
H     -0.27016522     1.92228393    -0.93359140
H     -0.77316539     1.91580725     0.75699118
H     -1.32687280    -0.14523721    -1.62586921
H     -1.11305232    -1.66453080    -0.75858980
H     -2.10719819    -0.38347237    -0.05944842
H      1.37486383    -1.58540696    -0.72496958
H      2.56753872     0.48917993    -1.12145481
H      1.87875799     0.94368569     2.00847869
H      0.53310951     0.42924216     3.04502878
H      1.99921385    -0.54970649     2.92892144
H      0.92072742    -2.61178267     2.22986308
H     -0.69692192    -1.91330538     2.36637652
H     -0.18951832    -2.69098085     0.86328690
      20
Molecule       6228 -1851.14101090   CC1(C)C(O)C1(C)O
C     -0.03467851     1.52205949    -0.03953123
C      0.01410977     0.00566404     0.03042621
C     -1.22740819    -0.66547099    -0.53192336
C      1.34337576    -0.68955770    -0.19672189
O      2.44671493     0.11612772    -0.50626294
C      0.72635311    -0.66904562     1.19287138
C      1.37430050     0.11946800     2.30866597
O      0.11081871    -1.85839659     1.63086347
H      0.92500193     1.98314923     0.19449722
H     -0.30838028     1.83797614    -1.05236466
H     -0.79204841     1.91914094     0.64576229
H     -1.35371866    -0.40074694    -1.58798731
H     -1.17691232    -1.75122593    -0.44541466
H     -2.12361127    -0.33290638     0.00443274
H      1.30475020    -1.64460105    -0.72377146
H      3.23146422    -0.28724827    -0.12077312
H      1.93394977     0.97658603     1.93168408
H      0.62443003     0.47313515     3.02315154
H      2.07853346    -0.51886564     2.85911597
H      0.80162385    -2.44295282     1.96265737
      18
Molecule       6229 -1661.93310078   CC1(O)C(O)C1(C)O
C     -0.04197219     1.54954615    -0.05216576
C      0.01591766     0.04003952     0.03555673
O     -1.15090111    -0.59945022    -0.40169811
C      1.32397741    -0.68898487    -0.20984074
O      2.44811064     0.08064781    -0.53198226
C      0.70864213    -0.65814211     1.18969775
C      1.37546084     0.12687828     2.29788295
O      0.06670592    -1.82536044     1.62245137
H      0.91331823     2.01421731     0.19319334
H     -0.29123786     1.84617221    -1.07834876
H     -0.81933382     1.94351481     0.60950111
H     -1.23536892    -0.42843847    -1.34667296
H      1.22339648    -1.64048515    -0.73373892
H      3.22160146    -0.33141718    -0.13244921
H      1.94703336     0.97433768     1.91595747
H      0.63410873     0.49235643     3.01484032
H      2.07258800    -0.52190998     2.84447866
H      0.74390643    -2.42282265     1.95950845
      24
Molecule       6230 -2222.42769605   CC1C(C)(C)C1(C)C
C     -0.18885041     0.98351820    -1.80264327
C     -0.00355039    -0.20927098    -0.88709468
C      1.33997127    -0.67011099    -0.34047283
C      1.63678909    -2.16298693    -0.34946962
C      2.60025079     0.13153262    -0.63141731
C      0.27472655    -0.10924950     0.60581405
C      0.47354965     1.25126006     1.25778510
C     -0.48425221    -1.04623759     1.53472066
H      0.46978840     1.81945240    -1.55652976
H      0.01022587     0.70887549    -2.84493402
H     -1.21863115     1.35575661    -1.75344710
H     -0.66902411    -1.03138092    -1.14896308
H      2.10673282    -2.44824118    -1.29860640
H      2.33375387    -2.43642930     0.45257788
H      0.74170699    -2.77752491    -0.23533800
H      2.43668714     1.20811671    -0.68456881
H      3.35904300    -0.04771833     0.13998869
H      3.03398409    -0.17894620    -1.58969265
H      0.97140462     1.97963330     0.61729792
H     -0.49469298     1.67901363     1.54474564
H      1.06966692     1.15754568     2.17365951
H      0.08845811    -1.25435440     2.44713551
H     -1.43052974    -0.58572857     1.84386062
H     -0.72817879    -2.00362869     1.07022304
      22
Molecule       6231 -2038.24613678   CC1C(C)(C)C1(C)O
C     -1.71655111     0.97279971    -0.59628564
C     -0.78654358    -0.19518063    -0.34178136
C      0.38730643    -0.57935275    -1.24583761
C      0.60040074    -2.06136667    -1.50804066
C      0.73787588     0.27665710    -2.45144332
C      0.64189101    -0.05996700     0.15511145
C      1.28291096     1.28458805     0.42628929
O      1.08844507    -1.04450604     1.06394737
H     -1.20225971     1.84343854    -1.01008203
H     -2.50744615     0.69640193    -1.30290786
H     -2.20460552     1.29491077     0.33093324
H     -1.29172865    -1.06107695     0.08243807
H     -0.05456219    -2.40211766    -2.31882984
H      1.63459555    -2.25976243    -1.81385736
H      0.39848016    -2.65957304    -0.61939582
H      0.54139093     1.34032965    -2.30621477
H      1.79904693     0.16866687    -2.70495244
H      0.15998357    -0.04581222    -3.32549636
H      0.96263909     2.06232682    -0.26879526
H      1.02900665     1.62720460     1.43770894
H      2.37287589     1.19991495     0.36924725
H      0.71819454    -0.83136238     1.92762706
      20
Molecule       6232 -1854.12983850   CC1C(C)(O)C1(C)O
C     -0.07999351     1.52887895    -0.06529591
C      0.02768326     0.02433418     0.05131418
C      1.34750779    -0.71108822    -0.19051099
C      1.37600616    -1.98791959    -0.99729749
O      2.50395431     0.07911898    -0.33060920
C      0.75767570    -0.67826042     1.19197023
C      1.42500221     0.09219646     2.30860513
O      0.21517640    -1.91083115     1.60865327
H      0.88600849     2.01139593     0.10043642
H     -0.42530786     1.81650912    -1.06506990
H     -0.79358094     1.94156810     0.65660203
H     -0.84711064    -0.52573298    -0.28903906
H      1.36621394    -1.76544316    -2.07204488
H      2.28622965    -2.55489584    -0.77682637
H      0.51502170    -2.61634081    -0.76669612
H      2.55325755     0.36374900    -1.25007593
H      1.94893871     0.97370212     1.93933902
H      0.68379709     0.41445837     3.05070065
H      2.15127229    -0.55105679     2.81482744
H     -0.55083124    -1.71814099     2.16061604
      23
Molecule       6233 -2095.72412161   CN1C(C)(C)C1(C)C
C     -2.52147159    -3.09519074     0.23376392
N     -1.30038622    -2.32774427     0.05582495
C     -0.83460548    -1.90779130    -1.27438316
C      0.65296725    -2.11733458    -1.51887819
C     -1.64383218    -2.21763822    -2.52590364
C     -1.32549344    -0.89286952    -0.26553086
C     -2.64081450    -0.15639804    -0.47696830
C     -0.34819289    -0.04744005     0.53863226
H     -3.35654633    -2.83707633    -0.43273497
H     -2.29564130    -4.15696059     0.08758756
H     -2.86904992    -2.97160859     1.26509139
H      0.82949025    -3.12296348    -1.91883982
H      1.03646493    -1.39942812    -2.25345929
H      1.23390094    -2.02310472    -0.60168313
H     -2.71875068    -2.08468410    -2.40985260
H     -1.31897374    -1.57366169    -3.35062906
H     -1.47009920    -3.25443211    -2.83751697
H     -3.38139176    -0.71504563    -1.04797894
H     -3.08972243     0.09468749     0.49136249
H     -2.46097681     0.78712395    -1.00406994
H     -0.05116454     0.84870915    -0.01882730
H     -0.81957515     0.28638942     1.47071340
H      0.54856945    -0.60556096     0.80682423
      24
Molecule       6234 -2224.24872853   CC1(C)CCC1(C)C
C     -0.61576977     1.41711932     0.17651732
C     -0.01363576     0.02509947    -0.00903932
C     -1.05994462    -0.89484170    -0.65109805
C      1.33772776    -0.05782699    -0.78393823
C      1.84888388    -1.09377628     0.24800828
C      0.72745895    -0.64262477     1.23411018
C      1.27129309     0.38584173     2.23400738
C     -0.00252748    -1.74693045     1.99722526
H      0.10211882     2.13111809     0.58811920
H     -0.95819142     1.81398952    -0.78662084
H     -1.48509370     1.39227652     0.84490334
H     -1.39697368    -0.46761045    -1.60258212
H     -0.66333847    -1.89202405    -0.86493959
H     -1.94137297    -1.01526716    -0.01177268
H      1.28146219    -0.37630151    -1.82877153
H      1.89752586     0.88101397    -0.74325173
H      1.71133896    -2.12381636    -0.09338666
H      2.87901358    -0.98563899     0.59930244
H      1.85842004     1.17055598     1.74728078
H      0.46562131     0.87064948     2.79615468
H      1.92792217    -0.11041714     2.95788751
H      0.67167454    -2.21545856     2.72408611
H     -0.85793522    -1.34957670     2.55710807
H     -0.37216783    -2.53614496     1.33761869
      22
Molecule       6235 -2041.79407532   CC1(C)CCC1(C)O
C     -0.55826940     1.46259707     0.12610520
C     -0.01578256     0.03866342     0.02432594
C     -1.10820492    -0.89801117    -0.50591786
C      1.32130879    -0.15175137    -0.75913718
C      1.80863168    -1.13417190     0.33746882
C      0.70774390    -0.57072608     1.28502839
C      1.25674847     0.44829268     2.28075023
O     -0.10754031    -1.51635435     1.95689822
H      0.20110319     2.17502222     0.46134965
H     -0.91696139     1.80199184    -0.85251544
H     -1.40399267     1.51771197     0.82128763
H     -1.44953184    -0.54972567    -1.48741932
H     -0.75286127    -1.92568606    -0.61457533
H     -1.96777285    -0.92096147     0.16967963
H      1.23521061    -0.54438497    -1.77538266
H      1.91735802     0.76511146    -0.79232044
H      1.60486226    -2.17697077     0.08409725
H      2.84648063    -1.04667719     0.67126405
H      1.89403143     1.19495321     1.79800680
H      0.44594221     0.96662877     2.80082532
H      1.87334508    -0.06351327     3.03132311
H      0.37521354    -1.83488707     2.72691346
      22
Molecule       6236 -2039.50617580   CC1(C)COC1(C)C
C     -0.15910912     1.53421818    -0.00504102
C     -0.04828932     0.00679063    -0.01619322
C     -1.38964314    -0.60733247    -0.41069255
C      1.19994490    -0.47196678    -0.79401041
O      1.92600536    -0.72623238     0.42089062
C      0.71693605    -0.60120555     1.22707464
C      0.96263714     0.28176420     2.44333680
C      0.25190162    -1.99021816     1.66811503
H      0.80617638     2.01315654     0.17838887
H     -0.52275265     1.88786711    -0.97646649
H     -0.86339348     1.88322327     0.75799860
H     -1.70573855    -0.22773685    -1.38908405
H     -1.35034031    -1.69690801    -0.47854796
H     -2.17384330    -0.34236483     0.30787616
H      1.04580399    -1.38843961    -1.38222596
H      1.70136109     0.27161557    -1.42525838
H      1.36324314     1.25787830     2.16686382
H      0.03789305     0.43047882     3.01153144
H      1.68816842    -0.20306276     3.10478289
H      0.98007767    -2.41090864     2.36859383
H     -0.71987716    -1.94696334     2.17155613
H      0.17194187    -2.67680457     0.82208648
      20
Molecule       6237 -1856.08453049   CC1(O)COC1(C)C
C     -0.19368942     1.53634287    -0.04473672
C     -0.01714258     0.02383426    -0.03409660
O     -1.23874969    -0.62751276    -0.32048600
C      1.23267178    -0.47389770    -0.80054652
O      1.92164314    -0.75371137     0.43047134
C      0.70045901    -0.59651597     1.21589166
C      0.94801846     0.28255375     2.43295679
C      0.15134064    -1.96174039     1.62327313
H      0.74578444     2.05590542     0.15789614
H     -0.53730343     1.86279967    -1.03512183
H     -0.93590172     1.85091073     0.69516172
H     -1.69112904    -0.13416889    -1.01201705
H      1.03657056    -1.37946588    -1.38988993
H      1.77113774     0.25586896    -1.41743229
H      1.41819315     1.22961049     2.16105443
H      0.01032076     0.49170032     2.95855056
H      1.61555177    -0.23489625     3.12942753
H      0.86532131    -2.45041098     2.29350876
H     -0.80506934    -1.85864765     2.14421908
H     -0.00857562    -2.60188500     0.75434479
      20
Molecule       6238 -1854.59419551   CC1(O)CCC1(C)O
C     -0.07467698     1.53165741    -0.05836734
C     -0.00685141     0.00535286    -0.02154812
O     -1.29244719    -0.55015392    -0.17516918
C      1.14312093    -0.55838338    -0.91053470
C      2.04085422    -0.60943040     0.35412017
C      0.75075480    -0.56735931     1.23029844
C      0.76128185     0.21404718     2.53530097
O      0.25466946    -1.88211647     1.44283470
H      0.90587409     1.99617757     0.08038718
H     -0.44948740     1.85847917    -1.03679220
H     -0.75312672     1.91060767     0.71155583
H     -1.72592277    -0.09405852    -0.90414164
H      0.88711857    -1.55953049    -1.26019285
H      1.47786702     0.05485771    -1.75152742
H      2.66413187    -1.49678464     0.48791478
H      2.66324617     0.28231037     0.47162226
H      1.12583393     1.23646096     2.40447261
H     -0.24486084     0.24986697     2.96419422
H      1.42014843    -0.27773853     3.26227511
H      0.84868066    -2.30959768     2.06935975
      14
Molecule       6239 -1431.60386765   CC(=N)NC(=O)C#C
C     -0.85183099     0.54866313     0.47445774
C      0.47387184    -0.11878513     0.22165962
N      1.58156185     0.12407511     0.80324915
N      0.53118651    -1.12502495    -0.75677106
C     -0.46543632    -1.62930998    -1.56320964
O     -1.62473077    -1.26786513    -1.56294474
C      0.02323803    -2.67661897    -2.45004103
C      0.39491547    -3.54402324    -3.19470864
H     -1.23375936     1.02000478    -0.43396529
H     -1.60701363    -0.18011717     0.77750649
H     -0.73035658     1.30059469     1.25675999
H      1.46539575     0.86050917     1.49679134
H      1.45677408    -1.51894767    -0.86176446
H      0.71112104    -4.31221677    -3.85814256
      13
Molecule       6240 -1358.88305031   CC(=N)OC(=O)C#C
C      0.38065595     1.03849564    -0.03178278
C     -0.51755745    -0.12783605     0.26348179
N     -1.19257446    -0.40152026     1.28637785
O     -0.69566218    -0.99658875    -0.83000421
C      0.35841478    -1.74201174    -1.23927738
O      1.44409495    -1.74939665    -0.72026952
C     -0.00503730    -2.53792987    -2.38818156
C     -0.25163881    -3.22263544    -3.34379390
H      1.39821026     0.68532276    -0.21561768
H      0.03543463     1.55671322    -0.93229513
H      0.38708228     1.73945914     0.80466406
H     -1.06025723     0.31319128     2.00170139
H     -0.47164629    -3.82884282    -4.18890174
      12
Molecule       6241 -1270.35150438   CC(=N)OC(=O)C#N
C      0.36800421     1.07988480    -0.10464916
C     -0.43465522    -0.11594891     0.30980128
N     -0.97729336    -0.42297908     1.39549247
O     -0.68672162    -1.01324197    -0.76424830
C      0.33035555    -1.76562640    -1.20136920
O      1.45308310    -1.78112744    -0.78237406
C     -0.12113220    -2.60999808    -2.31281942
N     -0.41727318    -3.29187412    -3.19629553
H      0.44766250     1.79099242     0.71901206
H      1.37117408     0.76774328    -0.40762833
H     -0.10619299     1.57070308    -0.96045618
H     -0.80876991     0.29361266     2.10110936
      14
Molecule       6242 -1473.77564152   CC(=O)CC(=O)C#C
C      0.65289708     0.85427723     0.33815831
C     -0.57806371     0.07653953    -0.06478071
O     -1.62943156     0.15292369     0.52346158
C     -0.45965800    -0.83444898    -1.29514545
C      0.43868455    -2.05395783    -1.09405367
O      1.32783920    -2.11333466    -0.27299666
C      0.15765175    -3.15996503    -1.99002107
C     -0.08778614    -4.06604765    -2.74352348
H      0.99667611     1.47907941    -0.49462120
H      0.43002880     1.48000683     1.20290920
H      1.45901811     0.15075194     0.56757108
H     -1.46069189    -1.16087008    -1.58648599
H     -0.03533021    -0.27281039    -2.13956970
H     -0.29257634    -4.87666257    -3.40055805
      14
Molecule       6243 -1427.14039280   CC(=O)NC(=N)C#C
C      0.08763016     1.49269265    -0.15419509
C      0.08324488     0.01348477     0.21080360
O      0.08928426    -0.39372749     1.34334161
N      0.07112736    -0.80816990    -0.92192396
C      0.06343779    -2.20561946    -0.99698476
N      0.06697665    -2.96244651     0.02877064
C      0.05116776    -2.67713026    -2.36135511
C      0.04090374    -3.09212959    -3.49063026
H      0.96822958     1.74611174    -0.75421371
H     -0.80184039     1.75517886    -0.73701883
H      0.09941861     2.07459122     0.76629887
H      0.06718471    -0.34091242    -1.81467315
H      0.05979540    -3.93664035    -0.27016765
H      0.03174493    -3.47334537    -4.48268995
      13
Molecule       6244 -1374.21436166   CC(=O)NC(=O)C#C
C     -0.00688138     1.50589125    -0.17538951
C     -0.01509563     0.02349030     0.16247935
O     -0.03951299    -0.41170695     1.28246635
N      0.00929029    -0.78778048    -0.98811778
C      0.00994106    -2.18434287    -1.04862120
O     -0.01093660    -2.92714184    -0.10121032
C      0.03979397    -2.65895312    -2.42837946
C      0.06416963    -3.07707340    -3.55556076
H      0.89157009     1.77098207    -0.74302360
H     -0.87776683     1.77169931    -0.78413995
H     -0.02816312     2.07370228     0.75370353
H      0.02888286    -0.31758899    -1.88117837
H      0.08559784    -3.46497115    -4.54523751
      13
Molecule       6246 -1371.56878174   NC(=O)CC(=O)C#C
N      0.36832392     0.66641905    -0.41010606
C     -0.39040543     0.34097705     0.66723148
O     -0.25034775     0.81629829     1.77529980
C     -1.54374884    -0.64293418     0.38982329
C     -1.28179961    -1.78726378    -0.57638926
O     -0.57080753    -1.69433138    -1.56004842
C     -1.97172871    -3.02269395    -0.26985823
C     -2.55819069    -4.03817055     0.00213802
H      1.17825843     1.24208704    -0.24292711
H      0.32527907     0.08351517    -1.23484712
H     -1.89180265    -1.01914907     1.35216497
H     -2.37188726    -0.06194352    -0.04131865
H     -3.06846924    -4.94294927     0.22987984
      13
Molecule       6247 -1328.07359040   NC(=O)NC(=N)C#C
N      0.74056092     0.20253566    -0.60252580
C      0.03128862     0.09682774     0.54080117
O      0.13660327     0.80693855     1.52034697
N     -0.91998227    -0.95736448     0.56308715
C     -1.24028637    -1.89817749    -0.39235055
N     -0.66393896    -1.94589215    -1.54001539
C     -2.27431101    -2.81063564     0.02184078
C     -3.13627201    -3.58224212     0.34957194
H      1.42217149     0.93890819    -0.64954773
H      0.57408800    -0.44630179    -1.36479309
H     -1.41945868    -0.99096999     1.43777305
H     -1.03796494    -2.70627905    -2.09937909
H     -3.89762838    -4.26747673     0.63387630
      12
Molecule       6248 -1264.02997399   NC(=O)NC(=O)C#C
N     -0.20849694     1.35992616    -0.00058260
C      0.13819584     0.02105849     0.07658692
O      1.26227016    -0.37682489     0.23482448
N     -1.00526329    -0.80761181     0.01610726
C     -1.01629878    -2.19702967    -0.08947003
O     -0.05394816    -2.89584760    -0.27937510
C     -2.36928162    -2.73044316     0.03872527
C     -3.47203173    -3.19955656     0.13706651
H      0.59252364     1.96687091    -0.09039052
H     -1.00077238     1.62475841    -0.56605031
H     -1.90470932    -0.37354953     0.16024070
H     -4.43900534    -3.63259054     0.22513923
      14
Molecule       6249 -1408.31071617   CC(=N)NC(=O)C=O
C     -0.81244661     0.60474444     0.35666867
C      0.45220816    -0.20372387     0.23880199
N      1.53948789    -0.04062248     0.88084511
N      0.45736122    -1.26696031    -0.67959284
C     -0.52068656    -1.71175349    -1.51586990
O     -1.64675791    -1.27681898    -1.65828577
C     -0.06075590    -2.91712729    -2.34814427
O      1.03538430    -3.40518922    -2.26612450
H     -1.08225213     1.05422017    -0.60212752
H     -1.65685650    -0.02629999     0.64452558
H     -0.67102436     1.38959038     1.10209444
H      1.45996475     0.74470591     1.52450966
H      1.33170291    -1.78077933    -0.72178026
H     -0.85184907    -3.28410208    -3.03027572
      13
Molecule       6250 -1330.93566109   CC(=N)OC(=O)C=O
C      0.36687735     1.09351815    -0.13979806
C     -0.51640790    -0.06067529     0.23389021
N     -1.18702801    -0.28098569     1.27173979
O     -0.67475219    -1.01152171    -0.79500289
C      0.39113945    -1.74536757    -1.19095032
O      1.50181124    -1.68683013    -0.74859942
C     -0.06458609    -2.69215596    -2.31453245
O      0.70290277    -3.43110944    -2.85982612
H      1.39053762     0.74257946    -0.29186015
H      0.02142988     1.54161363    -1.07705513
H      0.35672287     1.85225189     0.64443907
H     -1.06668989     0.47681921     1.94334127
H     -1.14154285    -2.62612194    -2.56419944
      14
Molecule       6251 -1407.00298643   CC(=O)NC(=N)C=O
C     -0.00968520     1.39495195     0.08596287
C     -0.34363753     0.06014424    -0.55148786
O     -1.35851147    -0.14575848    -1.18430969
N      0.61758377    -0.91597695    -0.34454257
C      0.63046598    -2.20091404    -0.89377436
N      1.73814048    -2.81878032    -0.97687586
C     -0.69276409    -2.86374000    -1.26556536
O     -0.68827871    -3.86510208    -1.93481200
H      0.90043930     1.81464561    -0.35600415
H     -0.83907574     2.08014401    -0.08315790
H      0.16257062     1.28400133     1.16114760
H      1.50821409    -0.63820492     0.04605937
H      1.55834265    -3.74739004    -1.36745866
H     -1.61201113    -2.41637342    -0.86248877
      13
Molecule       6252 -1351.65225870   CC(=O)NC(=O)C=O
C      0.41599873     1.36995802    -0.27706653
C     -0.02631637    -0.02373254     0.13010972
O     -0.42670360    -0.31723633     1.22467611
N      0.08114891    -0.95527131    -0.92108044
C     -0.23188316    -2.29816153    -0.90018474
O     -0.66091562    -2.95592531     0.01480547
C      0.03390875    -2.95476303    -2.26446313
O      0.46131375    -2.35338335    -3.21586063
H      1.46068048     1.36470674    -0.60591965
H     -0.19219495     1.74238855    -1.10829211
H      0.30795781     2.03518426     0.57842453
H      0.42735140    -0.63694028    -1.81866997
H     -0.20983463    -4.03415596    -2.27368478
      13
Molecule       6254 -1297.23903011   NC(=O)NC(=N)C=O
N      0.22206079     1.20069807     0.02814092
C     -0.24331249    -0.04088553    -0.33454674
O     -0.31072785    -0.42315609    -1.48643583
N     -0.60142013    -0.83551689     0.75383002
C     -0.97904900    -2.17374747     0.64053958
N     -0.77105309    -2.96182527     1.61551650
C     -1.74712432    -2.60628319    -0.60322930
O     -1.89931165    -3.77783859    -0.83621757
H      0.34074073     1.83819621    -0.74317867
H     -0.07645934     1.61398163     0.89701569
H     -0.22113786    -0.60578280     1.66261071
H     -1.15212065    -3.87958035     1.37198210
H     -2.18609073    -1.81135573    -1.22369043
      12
Molecule       6255 -1250.96083428   NC(=O)NC(=O)C=O
N      0.42218640     0.43089129    -0.67290173
C      0.15842854    -0.10758949     0.53702690
O      0.59678677     0.25990668     1.60334430
N     -0.73607257    -1.21891663     0.49683507
C     -1.34125870    -1.80146570    -0.56946990
O     -1.24179115    -1.48273494    -1.74330543
C     -2.23416787    -2.98495188    -0.17616450
O     -2.37584275    -3.35201096     0.95945600
H      1.05150204     1.21364205    -0.70164176
H      0.00719066     0.04377954    -1.50928019
H     -0.93683290    -1.62189935     1.40433656
H     -2.72697325    -3.45640622    -1.04765667
      17
Molecule       6256 -1634.72366270   CC(C)N=C(N)C#N
C     -0.31340717     1.87805565     0.22858999
C     -0.16770735     0.41800126    -0.20803641
C      0.76917097    -0.36262405     0.72905742
N     -1.49069832    -0.19701199    -0.20568775
C     -1.74405861    -1.16648892    -0.99115417
N     -0.91072073    -1.81999461    -1.88205613
C     -3.08118745    -1.73728231    -0.94175696
N     -4.13860595    -2.20363169    -0.93616844
H      0.65832356     2.38193382     0.23096208
H     -0.98326316     2.41846864    -0.44577687
H     -0.73781466     1.92757580     1.23575204
H      0.27493290     0.41562471    -1.22138801
H      0.35703837    -0.37553727     1.74232439
H      0.89166458    -1.39870286     0.39993744
H      1.75649077     0.10836050     0.76185485
H     -0.05631217    -1.35209657    -2.14064051
H     -1.34943466    -2.34155866    -2.62478834
      18
Molecule       6257 -1700.12646461   CC(C)N=C(N)C=O
C      0.22478022     1.62715951    -0.12560547
C      0.00907298     0.11853268     0.08954791
C     -1.46720743    -0.20086312     0.34096812
N      0.44974466    -0.61545234    -1.09146768
C      1.67344623    -0.97912854    -1.18674497
N      2.71717345    -0.82865192    -0.31251725
C      2.03746646    -1.72503714    -2.43623896
O      3.16250376    -2.08793122    -2.68501278
H      1.28172484     1.86499669    -0.28429577
H     -0.32860176     1.96256525    -1.00794791
H     -0.12695474     2.19479684     0.74164915
H      0.58081978    -0.19113580     0.98165040
H     -2.07005984     0.09946950    -0.52165097
H     -1.60875210    -1.27449453     0.49286120
H     -1.83580223     0.32578570     1.22720089
H      2.69560847    -0.10347704     0.38223355
H      3.62104212    -1.08234103    -0.68425862
H      1.17432273    -1.89977707    -3.10474290
      18
Molecule       6258 -1776.98821695   CC(C)CC(=O)C#C
C      0.14635120     1.65392892    -0.09055965
C      0.04223783     0.12437431    -0.01016290
C      0.70261186    -0.53995016    -1.22504829
C      0.65258561    -0.41397109     1.29143340
C     -0.14514379    -0.09992854     2.54620392
O     -1.23641270     0.42818995     2.53959864
C      0.48738075    -0.50503925     3.79419673
C      1.02719915    -0.84663795     4.81453510
H      1.19554735     1.97477299    -0.09004780
H     -0.31136449     2.02535516    -1.01303923
H     -0.36027578     2.13029563     0.75182241
H     -1.02179145    -0.14031639    -0.00288114
H      1.77566492    -0.31653510    -1.26472725
H      0.59016159    -1.62922217    -1.19987092
H      0.25622954    -0.17820549    -2.15683961
H      0.75087746    -1.50902408     1.25563868
H      1.67738776    -0.04398770     1.43611438
H      1.48802886    -1.14081095     5.72627287
      17
Molecule       6259 -1690.19047968   CC(C)CC(=O)C#N
C     -0.02487212     1.51142973    -0.02046660
C      0.04655976    -0.01404597     0.12614708
C      0.70546142    -0.41454017     1.45371131
C     -1.35579187    -0.62425690    -0.01361888
C     -1.37585222    -2.11945594    -0.22827758
O     -0.41264185    -2.82587076    -0.38595473
C     -2.73585861    -2.71237582    -0.26175448
N     -3.80166888    -3.16035448    -0.28438307
H      0.97326278     1.95361988     0.05432559
H     -0.45061668     1.80514310    -0.98577106
H     -0.64370100     1.95680198     0.76757072
H      0.65852271    -0.41435369    -0.69099191
H      0.79582339    -1.49947067     1.54515299
H      1.71004326     0.01288689     1.52837231
H      0.12388410    -0.04296432     2.30617466
H     -1.98356022    -0.39969159     0.86087781
H     -1.89759606    -0.18672484    -0.86593670
      17
Molecule       6260 -1637.76959366   CC(C)NC(=N)C#N
C     -0.08249310     1.53442098     0.01916688
C      0.02058790     0.00895251     0.03477430
C      0.76485319    -0.51699971     1.26956335
N     -1.32526741    -0.55687543    -0.06752972
C     -1.55869950    -1.81282522    -0.53828311
N     -0.63510156    -2.57315761    -1.00028333
C     -2.96153869    -2.20555729    -0.49170409
N     -4.06321326    -2.55597671    -0.46416374
H      0.91447907     1.98147746     0.05513392
H     -0.58724332     1.88826943    -0.88416693
H     -0.63851250     1.90108415     0.89104093
H      0.55372303    -0.33062292    -0.85872658
H      0.81926531    -1.60750553     1.24414309
H      1.78554187    -0.12244671     1.29504396
H      0.25800501    -0.21032353     2.19133676
H     -2.07763327    -0.08721396     0.40965425
H     -1.01997146    -3.44811172    -1.34532434
      17
Molecule       6261 -1671.57039121   CC(C)NC(=O)C#C
C      0.20334922     1.70499026    -0.14623506
C      0.01650240     0.19580851     0.04877120
C      0.57029754    -0.61250336    -1.13040853
N      0.62796561    -0.23970957     1.30208770
C     -0.07893396    -0.78682009     2.33133336
O     -1.28341235    -0.97235537     2.32207126
C      0.75369493    -1.14154116     3.47673019
C      1.41215566    -1.44465732     4.43612056
H      1.26598981     1.96350637    -0.22799479
H     -0.29024852     2.03663837    -1.06483892
H     -0.22029422     2.26194833     0.69362089
H     -1.04751858    -0.02353766     0.16860362
H      1.64750649    -0.44605430    -1.25134326
H      0.40438753    -1.68271581    -0.98156317
H      0.08186750    -0.31356475    -2.06289342
H      1.62404076    -0.13271457     1.41982939
H      1.98064481    -1.71778641     5.29153290
      16
Molecule       6262 -1606.01510449   CC(C)OC(=O)C#C
C     -0.03384920     1.51355325    -0.04289126
C      0.01070086    -0.00918135     0.01638529
C      0.60653465    -0.55339660     1.30549395
O     -1.34704535    -0.53791689    -0.04789850
C     -1.88912734    -0.66638561    -1.26781778
O     -1.35260517    -0.37696501    -2.30990482
C     -3.22769518    -1.21336190    -1.17769360
C     -4.34171074    -1.66292333    -1.16236542
H      0.98050185     1.91815870     0.02808962
H     -0.47061448     1.84929336    -0.98573909
H     -0.62388289     1.91418643     0.78731562
H      0.54967689    -0.39486425    -0.85333620
H      0.04455883    -0.19660420     2.17404813
H      0.59161203    -1.64638654     1.31005625
H      1.64389732    -0.22101547     1.40579392
H     -5.32712391    -2.06084939    -1.14892809
      15
Molecule       6263 -1518.76807045   CC(C)OC(=O)C#N
C     -0.17558337     1.52091586     0.05492990
C      0.01402172     0.01423552     0.00243794
C      0.73978351    -0.56153107     1.21143847
O     -1.33938435    -0.55226309    -0.06107705
C     -1.46651902    -1.74401725    -0.63229168
O     -0.60060212    -2.42959691    -1.10655952
C     -2.87955648    -2.15296079    -0.62348844
N     -3.97292598    -2.52404350    -0.64209319
H      0.80045239     2.01412089     0.06954950
H     -0.72883211     1.87583760    -0.81816871
H     -0.72343150     1.81260213     0.95579626
H      0.52477859    -0.28406796    -0.91689149
H      0.19977053    -0.32665797     2.13358142
H      0.84372898    -1.64516405     1.12389874
H      1.74172747    -0.12726638     1.27829798
      16
Molecule       6264 -1593.54774636   CC(O)CC(=O)C#C
C     -0.08991387     1.59875541     0.01542028
C      0.00391837     0.08019610    -0.06088619
O      0.87609191    -0.34403486     0.97076764
C     -1.37850922    -0.57979246     0.07856581
C     -1.33131611    -2.09423235    -0.00185201
O     -0.29786767    -2.73478274     0.05822972
C     -2.61339135    -2.75826148    -0.14978792
C     -3.68967958    -3.28335539    -0.27160714
H      0.90753990     2.03539827    -0.07920352
H     -0.72368057     1.99674653    -0.78284900
H     -0.50530130     1.90715459     0.98029219
H      0.41250457    -0.20259293    -1.04539102
H      0.95835379    -1.30143141     0.86835996
H     -1.81852292    -0.31879596     1.05194857
H     -2.07953922    -0.21200094    -0.68091136
H     -4.63149614    -3.76503931    -0.37938628
      15
Molecule       6265 -1503.07531365   CC(O)CC(=O)C#N
C      0.08999020     1.42661724     0.33445465
C     -0.05304799    -0.09009891     0.24768240
O     -0.17601552    -0.69365837     1.52697525
C     -1.22501301    -0.50413311    -0.67794561
C     -1.36569907    -2.01025542    -0.70234288
O     -0.80957944    -2.73506187    -1.48718007
C     -2.24616001    -2.57830336     0.34260223
N     -2.96984936    -3.00183222     1.13899732
H      0.92643906     1.68278358     0.98985884
H      0.27116029     1.86675446    -0.65095607
H     -0.82043897     1.88160357     0.74366905
H      0.86421452    -0.52051582    -0.16957792
H     -0.91711362    -0.28808059     1.99197660
H     -2.15489666    -0.04435687    -0.32287002
H     -1.02701751    -0.16872792    -1.69977690
      17
Molecule       6266 -1642.90199361   CN(C)CC(=O)C#C
C      0.53084636     0.45725612    -0.76440163
N     -0.40475277    -0.28601634     0.06765634
C      0.20567334    -0.72351123     1.31307749
C     -1.64300797     0.43668503     0.27753717
C     -2.51382384     0.52010427    -0.97593343
O     -3.15173694     1.51187025    -1.25253282
C     -2.57915874    -0.67710675    -1.79841592
C     -2.68031699    -1.65137645    -2.49805578
H      1.40906031    -0.16132556    -0.97141160
H      0.06595139     0.71000212    -1.72196793
H      0.87464360     1.39734036    -0.29293947
H      0.52307321     0.11302313     1.96419046
H     -0.49911529    -1.34349882     1.87560530
H      1.08990077    -1.32962005     1.09267645
H     -2.23915291    -0.10444974     1.02510690
H     -1.51289870     1.46918183     0.64895324
H     -2.76653912    -2.51247933    -3.11519786
      16
Molecule       6267 -1556.44311146   CN(C)CC(=O)C#N
C      0.59105710     0.63078953    -0.59061528
N     -0.38373311    -0.22164221     0.07833049
C      0.12548373    -0.76518448     1.32897126
C     -1.67331970     0.41784295     0.21404697
C     -2.42259018     0.45827024    -1.10943005
O     -3.11025038     1.37171404    -1.48409797
C     -2.28848214    -0.76156923    -1.94159420
N     -2.25173245    -1.69650932    -2.62116516
H      1.50675913     0.06287455    -0.77559750
H      0.20379512     0.96353467    -1.55859509
H      0.85185835     1.52860935    -0.00053218
H      0.34778538     0.01078369     2.08426434
H     -0.60199580    -1.46183804     1.75550622
H      1.04863726    -1.31810610     1.13296529
H     -2.29618418    -0.17940855     0.89417477
H     -1.64802568     1.44727841     0.61205477
      18
Molecule       6268 -1750.67046981   CC(C)CC(=O)C=O
C      0.05168893     1.58995356     0.19314746
C     -0.02207352     0.07481001    -0.04434621
C     -1.46895119    -0.37952938    -0.27361354
C      0.86579697    -0.35339012    -1.22067049
C      2.34998541    -0.25688270    -0.96491150
O      2.86702025    -0.00536196     0.10008571
C      3.28316552    -0.52415173    -2.15776249
O      2.89538298    -0.75907559    -3.27143498
H      1.07478229     1.91167848     0.40247037
H     -0.31104948     2.14112716    -0.68320358
H     -0.57108454     1.87885350     1.04571037
H      0.36225676    -0.42511482     0.85331119
H     -1.89121949     0.08453743    -1.17298076
H     -1.53505668    -1.46576189    -0.39735090
H     -2.10437827    -0.09886879     0.57234524
H      0.67210353    -1.39952019    -1.50217355
H      0.63874199     0.21441689    -2.13318734
H      4.35710291    -0.47184285    -1.87821179
      18
Molecule       6269 -1697.38173820   CC(C)NC(=N)C=O
C     -0.00918916     1.54468363    -0.00549341
C      0.02366132     0.00985692     0.02588596
C      0.69024181    -0.53370498     1.28957144
N     -1.31477063    -0.56466656    -0.09600071
C     -1.98858785    -0.61462481    -1.28183142
N     -1.47642450    -0.27076994    -2.40349839
C     -3.39751221    -1.15737145    -1.15893956
O     -4.12664511    -1.29462027    -2.10463518
H      1.00747834     1.94952728     0.02585957
H     -0.48943942     1.89291172    -0.92243187
H     -0.55940274     1.94155868     0.85553277
H      0.57229946    -0.33659046    -0.85604056
H      0.14331687    -0.22239591     2.18866509
H      0.73307731    -1.62647151     1.27522418
H      1.70979751    -0.14896007     1.37800960
H     -1.85360462    -0.66067358     0.75100780
H     -2.16434085    -0.45429913    -3.13614422
H     -3.72745329    -1.42756386    -0.12898130
      17
Molecule       6270 -1648.86898115   CC(C)NC(=O)C=O
C      0.01300512     1.70149235     0.05459159
C     -0.08565510     0.17320098    -0.01550028
C      0.40324808    -0.49648297     1.27397091
N     -1.45271059    -0.23852628    -0.31985179
C     -1.81125182    -0.91541823    -1.43015182
O     -1.08314133    -1.28609598    -2.33572667
C     -3.31343715    -1.21401597    -1.48746974
O     -4.09555954    -0.88082140    -0.63439648
H      1.04595006     2.00938294     0.24286020
H     -0.31769593     2.15766320    -0.88224199
H     -0.60700148     2.09847590     0.86694077
H      0.50980358    -0.18867542    -0.85847220
H     -0.20188171    -0.18376575     2.13300429
H      0.34697153    -1.58533471     1.19429592
H      1.44145168    -0.21840750     1.47894941
H     -2.20252681    -0.01679685     0.32226096
H     -3.60232418    -1.77065094    -2.40072277
      16
Molecule       6271 -1579.16522933   CC(C)OC(=O)C=O
C     -0.17376765     1.49707052    -0.11442073
C      0.03891491    -0.00609144     0.02296112
C     -1.24884592    -0.81299777    -0.01113982
O      0.84045306    -0.48369555    -1.10141121
C      2.15829412    -0.36011174    -1.00254461
O      2.77862024     0.11193110    -0.07983000
C      2.89147342    -0.90606548    -2.23540829
O      2.35508566    -1.36660196    -3.20275458
H      0.78022526     2.02777601    -0.08101101
H     -0.67968930     1.72943343    -1.05653304
H     -0.79531976     1.85988779     0.70985574
H      0.60720058    -0.21641219     0.93351949
H     -1.79606576    -0.63099077    -0.94087016
H     -1.03964212    -1.88322418     0.06249791
H     -1.88856307    -0.52652430     0.82865302
H      3.99038777    -0.81557436    -2.11957557
      16
Molecule       6272 -1564.01275818   CC(O)CC(=O)C=O
C     -0.03269269     0.99942473    -0.42435420
C      0.23768549    -0.22563716     0.44691778
O      0.78415216     0.13649259     1.71053353
C     -1.00420317    -1.10630347     0.64470307
C     -1.44746781    -1.86531976    -0.58052455
O     -0.88768277    -1.85484712    -1.65380662
C     -2.70894414    -2.73378631    -0.44484159
O     -3.36698066    -2.80037384     0.55902187
H      0.87405465     1.60379406    -0.50990801
H     -0.35180485     0.70174911    -1.42620245
H     -0.82091095     1.62418422     0.01627684
H      1.01399708    -0.83430779    -0.02832764
H      0.19130257     0.77876307     2.11638186
H     -0.80718056    -1.84234048     1.43555176
H     -1.86025159    -0.52390593     1.01421561
H     -2.94918655    -3.28668222    -1.37765330
      17
Molecule       6273 -1616.21903597   CN(C)CC(=O)C=O
C      0.79959376     0.80048586    -0.21136713
N     -0.35235134    -0.05613053     0.02176350
C     -0.26003191    -0.83382422     1.24634929
C     -1.62203303     0.64468582    -0.15133413
C     -1.89478446     0.54848774    -1.64082767
O     -1.66448772     1.41165989    -2.45563248
C     -2.43302171    -0.80149472    -2.13585323
O     -2.88699329    -1.64775838    -1.41118806
H      1.70994277     0.19422497    -0.24128303
H      0.69597170     1.31179256    -1.17230464
H      0.92239963     1.57135185     0.57193062
H     -0.27957043    -0.21082508     2.15950975
H     -1.08791197    -1.54636961     1.29275841
H      0.67604420    -1.40086424     1.24628020
H     -2.40630125     0.11148703     0.39026568
H     -1.60094823     1.69513211     0.17496616
H     -2.41369046    -0.88995067    -3.24309410
      22
Molecule       6274 -2079.16477424   CC(C)CC(C)C#C
C     -0.07900123     1.53445006     0.12345919
C     -0.06604853     0.00398398     0.00133631
C     -1.49959266    -0.54124857    -0.07444435
C      0.74040199    -0.48595227    -1.21573563
C      2.24562476    -0.11638672    -1.23584812
C      3.02935150    -0.71979447    -0.05219107
C      2.84024421    -0.53275771    -2.50599276
C      3.32019893    -0.89684798    -3.54677934
H      0.92281092     1.94998257     0.26942033
H     -0.50235238     1.99428203    -0.77785719
H     -0.69037239     1.85136106     0.97481373
H      0.39279357    -0.40544539     0.91125732
H     -2.01656610    -0.16203705    -0.96413214
H     -1.50885724    -1.63500580    -0.12613557
H     -2.08365383    -0.24077072     0.80164155
H      0.66071043    -1.57818678    -1.28430929
H      0.27840663    -0.08911523    -2.12861365
H      2.33334137     0.97665465    -1.17677659
H      4.09099848    -0.47057647    -0.12605045
H      2.65568917    -0.33797330     0.90185345
H      2.93814487    -1.81056285    -0.04677744
H      3.74792473    -1.20597414    -4.46798809
      21
Molecule       6275 -1998.91384326   CC(C)CC(C)C#N
C     -0.00295112     1.62515127    -0.06194788
C      0.04572710     0.11013575     0.17988200
C      0.65073295    -0.19980725     1.55668591
C     -1.35939792    -0.49225354     0.00414958
C     -1.45179422    -2.03425083     0.07560564
C     -2.90217484    -2.52813956    -0.09309294
C     -0.58308405    -2.65853044    -0.92948912
N      0.09511495    -3.14560398    -1.72927056
H      0.99583248     2.06661499     0.01228321
H     -0.40012750     1.85939561    -1.05508871
H     -0.64079501     2.12229407     0.67901530
H      0.69688539    -0.33254326    -0.58555140
H      0.78883402    -1.27317248     1.71862947
H      1.63322562     0.27098465     1.66128557
H      0.01245541     0.18407543     2.36212703
H     -2.02732404    -0.09093601     0.77793226
H     -1.77119800    -0.17125871    -0.96037266
H     -1.08847684    -2.36667881     1.05548375
H     -3.53100773    -2.09820285     0.69164578
H     -3.30553498    -2.22419575    -1.06316421
H     -2.95982167    -3.61724575    -0.02546404
      20
Molecule       6276 -1875.40178199   CC(C)CC(N)C#N
C     -0.04713148     1.55994015    -0.06254746
C      0.02296116     0.02700584    -0.03313257
C      0.74879041    -0.50752857    -1.27529425
C      0.71045554    -0.50354066     1.23777691
C     -0.03341000    -0.18462352     2.55098927
N     -1.38541303    -0.74953955     2.53820103
C      0.76964673    -0.64216637     3.70734527
N      1.36424230    -1.02832327     4.62114255
H      0.95451455     2.00279763     0.00043392
H     -0.50347889     1.90672484    -0.99512844
H     -0.64741310     1.96308416     0.75874141
H     -1.00269781    -0.35891033    -0.03810021
H      1.78495857    -0.14998330    -1.31306695
H      0.77469479    -1.60233735    -1.28502606
H      0.25131432    -0.17606233    -2.19233737
H      0.82051310    -1.59346902     1.16770464
H      1.72677585    -0.09727350     1.30995701
H     -0.13452974     0.90214883     2.64796682
H     -1.33181943    -1.76470442     2.52063041
H     -1.87714644    -0.50238169     3.39164982
      20
Molecule       6277 -1892.22405583   CC(C)CC(O)C#C
C     -0.08400924     1.56178086    -0.12150073
C      0.02728303     0.03380327    -0.02324766
C      0.73651333    -0.53754204    -1.25846945
C      0.74751452    -0.42051412     1.25828458
C     -0.01544525    -0.10779429     2.56177320
O     -1.33656276    -0.64773649     2.55339979
C      0.74162960    -0.56308843     3.73210128
C      1.36044546    -0.98521698     4.67269676
H      0.90821902     2.02960602    -0.12443373
H     -0.58983893     1.85417519    -1.04743717
H     -0.65481727     1.98919178     0.70825687
H     -0.98825620    -0.37862211     0.01325865
H      1.76383206    -0.16057322    -1.33340133
H      0.78663520    -1.63109101    -1.22275993
H      0.21349389    -0.25580982    -2.17828160
H      0.91538157    -1.50506513     1.22169847
H      1.74131725     0.04216825     1.31892130
H     -0.16463220     0.97493656     2.64191673
H     -1.25725510    -1.60285315     2.65674124
H      1.90202922    -1.33850552     5.51525477
      19
Molecule       6278 -1809.33068249   CC(C)CC(O)C#N
C      0.09623906     1.56132913     0.01627826
C      0.01450601     0.02864552     0.03622574
C      0.74146976    -0.53963568     1.26259719
C     -1.43767152    -0.48114067     0.00706086
C     -2.19316615    -0.14691311    -1.29258531
O     -1.54574742    -0.62790476    -2.45772114
C     -3.58312693    -0.64601907    -1.21825462
N     -4.65645595    -1.06995759    -1.15619913
H      1.13878675     1.89148047     0.06047327
H     -0.33862237     1.98869306    -0.89231192
H     -0.42542845     1.99523262     0.87790139
H      0.51188654    -0.34961375    -0.86518662
H      0.27543495    -0.19319363     2.19277219
H      0.72316108    -1.63459422     1.26960048
H      1.78870778    -0.22172466     1.27864033
H     -1.45002503    -1.57171161     0.13456376
H     -2.00192732    -0.06696054     0.85259849
H     -2.24275435     0.93873095    -1.42438505
H     -1.51833733    -1.59091664    -2.41091431
      20
Molecule       6279 -1871.21441130   CC(C)NC(C)C#N
C     -0.22962739     1.44633054    -0.03974910
C      0.03484625    -0.06333543    -0.06511388
C      0.92952923    -0.43935417    -1.24793835
N      0.71059800    -0.48772966     1.17009963
C     -0.11686345    -0.57689581     2.37199789
C     -1.10776916    -1.76080392     2.42234155
C      0.76843695    -0.62404574     3.55079724
N      1.45164693    -0.69233590     4.47996951
H      0.71268866     1.99328115     0.06080190
H     -0.72359729     1.76055889    -0.96452859
H     -0.88036338     1.74019649     0.78970900
H     -0.93346937    -0.57819276    -0.19914340
H      1.90959778     0.03883184    -1.15097155
H      1.08143071    -1.52318691    -1.30299344
H      0.47880786    -0.11743600    -2.19063347
H      1.18057410    -1.37521594     1.02394530
H     -0.68584703     0.35664428     2.45017373
H     -1.69613643    -1.74047833     3.34409467
H     -1.79523504    -1.71280869     1.57411986
H     -0.56803079    -2.71173212     2.38288070
      20
Molecule       6280 -1890.63394684   CC(C)OC(C)C#C
C      0.67335506     1.43734042     0.41090289
C      0.02141945     0.11740661    -0.00783430
C      0.50656911    -0.35303494    -1.37538510
O      0.30817984    -0.95030793     0.89762103
C     -0.43409302    -0.98586269     2.10657133
C     -0.56900187    -2.45861151     2.50967687
C      0.19213016    -0.20870965     3.18846841
C      0.69947006     0.38941422     4.09984280
H      1.75934032     1.31727244     0.47824389
H      0.45499236     2.21547608    -0.32818212
H      0.30943692     1.77652738     1.38296986
H     -1.07250448     0.25670617    -0.04495616
H      1.58831346    -0.51913875    -1.35620958
H      0.02096359    -1.29209957    -1.65319322
H      0.28613896     0.39676630    -2.14099018
H     -1.44081753    -0.57399089     1.92681776
H     -1.13133316    -2.55161405     3.44222682
H     -1.08506068    -3.00794409     1.71839056
H      0.42255012    -2.89479889     2.65284326
H      1.15083135     0.93054102     4.89446636
      19
Molecule       6281 -1808.43773651   CC(C)OC(C)C#N
C     -0.76735651     1.43517868     0.43346369
C     -0.06282430     0.13486602     0.04434343
C      0.87853456    -0.36092593     1.13621829
O     -0.98964458    -0.93829233    -0.18826497
C     -1.60841661    -0.99152069    -1.44989429
C     -1.99436869    -2.44717977    -1.72673194
C     -2.81290419    -0.12665700    -1.52763794
N     -3.75960731     0.53239687    -1.60044242
H     -0.02554448     2.21328399     0.64028707
H     -1.42572391     1.79876991    -0.35838710
H     -1.36957677     1.28300676     1.33444404
H      0.51245775     0.29675706    -0.88189529
H      0.32047190    -0.55529219     2.05737068
H      1.37006943    -1.28798499     0.83029861
H      1.64532498     0.38931255     1.34962560
H     -0.91498921    -0.64189519    -2.23140756
H     -1.09047916    -3.06012699    -1.72761679
H     -2.66621757    -2.80900829    -0.94522714
H     -2.49520984    -2.53727023    -2.69381054
      20
Molecule       6282 -1867.04712092   CC(CN(C)C)C#N
C      0.10604718     1.60474836     0.01626965
C      0.08520163     0.06573037     0.04191845
C      0.66842402    -0.54982187    -1.25661742
N     -0.10532269    -0.17949670    -2.43343078
C      0.68763954    -0.24312850    -3.65355146
C     -1.33383147    -0.94990890    -2.56637700
C      0.82012366    -0.45369940     1.19856340
N      1.41434662    -0.86258812     2.10187748
H      1.13503698     1.97570096    -0.00745778
H     -0.40805173     1.94753766    -0.88339049
H     -0.38693661     2.02082551     0.89796885
H     -0.95253964    -0.27097142     0.15395113
H      1.68758738    -0.16938789    -1.37900325
H      0.74945146    -1.64542143    -1.13548552
H      1.03492436    -1.26506697    -3.89625731
H      0.08969923     0.11554413    -4.49709838
H      1.56626870     0.40202402    -3.56215260
H     -1.96201130    -0.83657684    -1.67847408
H     -1.90624794    -0.58190003    -3.42289642
H     -1.14842985    -2.03059830    -2.71571626
      20
Molecule       6283 -1895.47267236   CC(O)CC(C)C#C
C     -0.11343379     1.59878975     0.04124933
C     -0.05382426     0.07120965     0.02769966
O      0.78595460    -0.40097002    -1.02818238
C      0.52784040    -0.49676136     1.32041495
C      0.51901437    -2.04148768     1.37903451
C      1.31360189    -2.55977710     2.59344025
C     -0.84705792    -2.56520878     1.39082405
C     -1.97265914    -2.98838426     1.42498384
H      0.88699044     2.02104334     0.18090185
H     -0.51327759     1.98010026    -0.90531788
H     -0.76223770     1.96122083     0.84549657
H     -1.07191192    -0.32870007    -0.09832140
H      0.38147799    -0.15228385    -1.86470763
H      1.56574138    -0.15328893     1.40979928
H     -0.02760121    -0.09543301     2.17530462
H      1.00933143    -2.39599277     0.46442482
H      0.87167996    -2.20237841     3.52889716
H      1.31990986    -3.65250621     2.61937481
H      2.34901956    -2.20836483     2.54535251
H     -2.96238746    -3.37221200     1.44462334
      19
Molecule       6284 -1813.96734995   CC(O)CC(C)C#N
C      0.00392088     1.59319069    -0.07391182
C     -0.00583229     0.06670926    -0.03469826
O      0.56749909    -0.42962037     1.17468269
C     -1.41241872    -0.51082468    -0.24675458
C     -1.43790767    -2.05495435    -0.27279922
C     -2.86880788    -2.62161428    -0.21958110
C     -0.73337027    -2.55735721    -1.45802548
N     -0.18879607    -2.94184560    -2.40269621
H      1.01528662     1.96846198     0.10258165
H     -0.34140826     1.96747744    -1.04266327
H     -0.65657663     2.00881004     0.69832816
H      0.65218885    -0.31625146    -0.82380429
H      0.12515077     0.00898666     1.91043653
H     -2.06241455    -0.17671032     0.57337907
H     -1.84289488    -0.11759255    -1.17489763
H     -0.87646196    -2.40164379     0.60256221
H     -2.86088832    -3.71423211    -0.23243121
H     -3.36313577    -2.29014219     0.69811788
H     -3.45897729    -2.27506970    -1.07292514
      18
Molecule       6285 -1692.88312281   CC(O)CC(N)C#N
C     -0.03307735     1.58111159    -0.02366310
C     -0.00345401     0.05934268     0.06725479
O      0.71869998    -0.27602214     1.23689362
C     -1.42575477    -0.53097988     0.07675097
C     -1.44292439    -2.07005974    -0.02184297
N     -0.77267677    -2.68425314     1.13695508
C     -2.82223952    -2.56876639    -0.20356162
N     -3.89911635    -2.97626864    -0.30884112
H      0.98751431     1.97063966     0.01293415
H     -0.50221454     1.91488985    -0.95398212
H     -0.58648121     2.00257385     0.82164816
H      0.51377122    -0.33341435    -0.82893449
H      0.60547196    -1.23062611     1.36798829
H     -1.94092351    -0.21917680     0.99364821
H     -1.99633419    -0.13060374    -0.76798242
H     -0.87390520    -2.36222191    -0.91316644
H     -1.32507826    -2.52881721     1.97641870
H     -0.70032063    -3.68972747     1.01394495
      18
Molecule       6286 -1708.26086986   CC(O)CC(O)C#C
C     -0.08583624     1.51285786    -0.02148314
C      0.04363978    -0.00838978    -0.02455654
O      0.78977298    -0.44880353    -1.17240691
C      0.76933400    -0.53874691     1.21227016
C      0.84354775    -2.08215812     1.26732920
O      1.68833120    -2.61782435     0.26408514
C      1.32873116    -2.52635570     2.57605359
C      1.70694674    -2.86531162     3.66465077
H      0.90271330     1.98014166     0.01880216
H     -0.59282644     1.86243789    -0.92806762
H     -0.67007124     1.85369750     0.83900953
H     -0.96278363    -0.45706400    -0.05607657
H      0.29149772    -0.23090696    -1.96622723
H      1.78956427    -0.14005546     1.24111206
H      0.24459440    -0.17756809     2.10239827
H     -0.18639977    -2.46834569     1.14675266
H      1.50389129    -2.10306393    -0.53557815
H      2.04578640    -3.17965417     4.62064266
      17
Molecule       6287 -1626.04959931   CC(O)CC(O)C#N
C      0.00967007     1.53963608     0.01955107
C     -0.01527722     0.01537828     0.06236007
O      0.68588302    -0.47573824     1.22065308
C     -1.43893684    -0.55334220    -0.01134078
C     -1.45853039    -2.09692600    -0.05148321
O     -0.96327422    -2.68611093     1.12934457
C     -2.83687864    -2.57671629    -0.25923977
N     -3.92158191    -2.92165162    -0.45439693
H      1.03729205     1.90335308     0.10140575
H     -0.41868216     1.91352329    -0.91500397
H     -0.57500100     1.96272678     0.84580895
H      0.56618239    -0.37897891    -0.78024316
H      0.33923590    -0.01352382     1.99353473
H     -2.02357315    -0.21708331     0.85385574
H     -1.93297392    -0.16661402    -0.90949253
H     -0.87675122    -2.42428567    -0.93182771
H     -0.16751836    -2.17772905     1.35676418
      19
Molecule       6288 -1742.95335836   CN(C)CC(N)C#N
C     -0.04021288     1.56257807     0.21169293
N     -0.03815229     0.11640215     0.02737741
C      0.76016049    -0.54383746     1.05233295
C     -1.38000396    -0.44027537    -0.08463956
C     -1.92763558    -0.25149963    -1.52644154
N     -1.07729890    -0.82109608    -2.57483181
C     -3.28216399    -0.81007644    -1.61120140
N     -4.34262987    -1.26763281    -1.63977088
H      0.98745093     1.93693943     0.19119382
H     -0.58711352     2.05467961    -0.59718338
H     -0.49945886     1.87018165     1.16943751
H      0.36221835    -0.40026884     2.07361677
H      0.80902698    -1.61823536     0.85341282
H      1.78023087    -0.14778501     1.03174979
H     -1.33062247    -1.51556429     0.11453678
H     -2.08556292    -0.00552661     0.64630443
H     -2.01771241     0.82447045    -1.72548535
H     -0.12178539    -0.56444025    -2.33178054
H     -1.12046118    -1.83628905    -2.52884292
      18
Molecule       6289 -1679.04340147   CN(C)CC(O)C#N
C      0.14303504     1.44723958     0.02701405
N     -0.08594095     0.00535171    -0.00521584
C      0.65794168    -0.67692551     1.04910744
C     -1.50224476    -0.34530361    -0.01450852
C     -2.05812372    -0.17264403    -1.45168527
O     -1.19660559    -0.78213421    -2.38157383
C     -3.39758226    -0.77406415    -1.54365507
N     -4.46074908    -1.22383564    -1.58038521
H      1.21426110     1.64908071    -0.05907639
H     -0.35617047     1.93386210    -0.81495566
H     -0.22267894     1.91202350     0.95967492
H      0.34515566    -0.37057154     2.06255866
H      0.52305518    -1.75807259     0.95931794
H      1.72409295    -0.45532382     0.94326991
H     -1.59700016    -1.40032729     0.25563386
H     -2.10420382     0.24203117     0.69842411
H     -2.17806272     0.90120910    -1.67169701
H     -0.32184007    -0.70512702    -1.96166258
      22
Molecule       6290 -2054.20495760   CC(C)CC(C)C=O
C     -0.12274399     1.52357512    -0.09651219
C      0.03884372    -0.00193182    -0.05238304
C      0.84181058    -0.49700366    -1.26396089
C      0.70963966    -0.48374814     1.24911635
C     -0.02913778    -0.14910522     2.56626654
C     -1.43681784    -0.76463953     2.64275036
C      0.80762333    -0.67778115     3.71517849
O      1.38260137    -0.00331418     4.52947798
H      0.85003056     2.02160126    -0.00450974
H     -0.56843492     1.83994886    -1.04515096
H     -0.76363865     1.89617755     0.70804792
H     -0.96017843    -0.45338743    -0.11395886
H      1.85492300    -0.07746318    -1.26131451
H      0.93369714    -1.58826534    -1.26500738
H      0.36254857    -0.19940298    -2.20227776
H      0.84422343    -1.57318038     1.19180230
H      1.71917607    -0.05313110     1.29821044
H     -0.08542467     0.93585109     2.69788280
H     -1.91366753    -0.53839139     3.60148100
H     -2.08242276    -0.37527125     1.85170291
H     -1.39678818    -1.85474362     2.53438608
H      0.86663188    -1.79358637     3.75237344
      20
Molecule       6291 -1871.72834156   CC(C)CC(O)C=O
C     -0.08137729     1.55300396    -0.11887653
C      0.04262218     0.02577916    -0.03786565
C      0.79619325    -0.52415433    -1.25606012
C      0.72726084    -0.44094053     1.26050200
C     -0.08378965    -0.13720781     2.53473748
O     -1.36174562    -0.71252359     2.48138615
C      0.66222689    -0.62932164     3.75570999
O      0.17393061    -1.42004002     4.52729247
H      0.90578366     2.03111197    -0.09278122
H     -0.56737819     1.85153221    -1.05332276
H     -0.67724582     1.96487680     0.70123410
H     -0.96700546    -0.40159727    -0.03544376
H      1.82059852    -0.13391056    -1.29653933
H      0.85694720    -1.61715097    -1.22857958
H      0.29742533    -0.23925398    -2.18808163
H      0.88438500    -1.52588423     1.21297773
H      1.71908294     0.02583177     1.34607084
H     -0.16398605     0.95946218     2.64899488
H     -1.42289473    -1.28547175     3.26221059
H      1.68612170    -0.22776705     3.90199922
      21
Molecule       6292 -1948.25751387   CC(C)CN(C)C=O
C     -0.02347005     1.45109612     0.30097895
C     -0.03772153    -0.05407789     0.01284721
C     -1.46988831    -0.59353962    -0.09146379
C      0.73554337    -0.39554673    -1.27730693
N      2.14154632    -0.03156548    -1.26609754
C      3.05176752    -0.77432005    -0.41124306
C      2.63600193     0.93858320    -2.08886286
O      3.79647065     1.28663719    -2.15721261
H      0.99680768     1.83647417     0.38342918
H     -0.52710746     2.00694176    -0.49944922
H     -0.54416398     1.67477301     1.23727428
H      0.45524163    -0.56983309     0.84792946
H     -2.01015104    -0.11645179    -0.91807858
H     -1.48195384    -1.67483662    -0.26542027
H     -2.03097396    -0.39600768     0.82686677
H      0.64944527    -1.47381987    -1.47447734
H      0.26417407     0.12071928    -2.12247154
H      2.95987080    -1.85102860    -0.59893616
H      4.06533944    -0.44670961    -0.64269797
H      2.85115203    -0.59083161     0.65027581
H      1.83758954     1.38972910    -2.71033129
      20
Molecule       6293 -1867.24604142   CC(C)OC(C)C=O
C     -0.09334193     1.49640166    -0.07493548
C      0.03075142    -0.02879902    -0.06207677
C      0.88565879    -0.54923120    -1.21167306
O      0.65502170    -0.47794246     1.14500099
C     -0.18519132    -0.60806697     2.27449563
C     -0.85900178    -1.97581486     2.36852167
C      0.68448100    -0.30892859     3.49326262
O      0.46575411    -0.71727386     4.60309038
H      0.89892467     1.95520265    -0.02020748
H     -0.58324805     1.83580714    -0.99318530
H     -0.68563862     1.86094659     0.77005685
H     -0.97356645    -0.47332429    -0.13503410
H      1.90174905    -0.14897882    -1.13712247
H      0.94530980    -1.64016734    -1.18180849
H      0.46487907    -0.24643408    -2.17505664
H     -0.95827449     0.18184454     2.27425719
H     -0.10508417    -2.76632070     2.32043977
H     -1.39005649    -2.06022215     3.31965748
H     -1.57031185    -2.12134066     1.55124677
H      1.55149664     0.34682945     3.25780480
      20
Molecule       6294 -1869.76235439   CC(O)CC(C)C=O
C     -0.12519252     1.70648833    -0.05458285
C     -0.00413279     0.18369984    -0.00381464
O      0.50805550    -0.25368141     1.25409043
C     -1.33667490    -0.50849387    -0.33408248
C     -1.29022285    -2.05614640    -0.29674542
C     -2.67202196    -2.68519164    -0.11206484
C     -0.59486643    -2.59694555    -1.53038462
O     -1.04024393    -3.45139321    -2.25485485
H      0.82765261     2.17145043     0.21150013
H     -0.41382368     2.04916526    -1.05328388
H     -0.88867761     2.05849777     0.65088491
H      0.76154150    -0.12942532    -0.72349938
H     -0.07764661     0.08303723     1.94202389
H     -2.08445521    -0.17380311     0.39854891
H     -1.69712532    -0.16198498    -1.31146928
H     -0.64135880    -2.31876795     0.55241971
H     -2.60948080    -3.77566441    -0.12067675
H     -3.11627901    -2.36735401     0.83594659
H     -3.34760285    -2.39269427    -0.92208714
H      0.39919476    -2.14201615    -1.74587817
      18
Molecule       6295 -1686.75047277   CC(O)CC(O)C=O
C     -0.16465709     1.54726456    -0.21653069
C      0.03009277     0.03886724    -0.08917399
O     -1.19798128    -0.60058370     0.30268661
C      0.46469181    -0.61328919    -1.39951072
C      0.67553378    -2.12861649    -1.28168062
O     -0.52024104    -2.86249157    -1.13676975
C      1.38513706    -2.68958324    -2.50785806
O      2.30258140    -2.14730233    -3.06763076
H      0.77143417     2.03774820    -0.50120229
H     -0.92210103     1.77224045    -0.97343860
H     -0.49209964     1.98095741     0.73524623
H      0.79968396    -0.16472172     0.67313515
H     -1.44863915    -0.28005697     1.17452068
H     -0.29300375    -0.42150212    -2.16900958
H      1.40367095    -0.16358532    -1.73674386
H      1.36291914    -2.31631618    -0.43166361
H     -1.05692026    -2.37531975    -0.49563681
H      0.97911336    -3.67039247    -2.83869076
      19
Molecule       6296 -1761.78052496   CC(O)CN(C)C=O
C      0.02293215     1.51698856    -0.08545125
C      0.06218211     0.00462332     0.13462715
O      0.65961946    -0.32147958     1.38622786
C     -1.33698022    -0.62099527    -0.02008640
N     -1.36463390    -2.07051668    -0.01480182
C     -1.22935581    -2.79045167     1.24463804
C     -1.58245303    -2.76709621    -1.16804405
O     -1.63701120    -3.97447705    -1.27007050
H      1.01847279     1.94133693     0.06619444
H     -0.31118454     1.76753906    -1.09718620
H     -0.66517148     1.99852571     0.62148203
H      0.72093205    -0.45780264    -0.60979417
H      0.18240519     0.15497214     2.07534007
H     -1.98905122    -0.24185873     0.78186088
H     -1.76753381    -0.27738174    -0.96746934
H     -2.00757116    -2.46967808     1.94917305
H     -1.35256882    -3.85180594     1.02947613
H     -0.25244027    -2.60618157     1.69554703
H     -1.71046953    -2.08817017    -2.03532119
      16
Molecule       6297 -1590.88020361   CC(=O)CC(O)C#C
C     -0.72669746     1.04697426     0.19386985
C      0.33928700    -0.01583025     0.05339879
O      1.11982384    -0.28495426     0.93639705
C      0.37046007    -0.79724925    -1.26325726
C     -0.14431141    -2.23440415    -1.01565622
O     -1.48894754    -2.22151386    -0.53658010
C     -0.00412634    -3.06587994    -2.21043275
C      0.07170611    -3.72044639    -3.21598101
H     -0.65333145     1.53468150     1.16647376
H     -0.64047020     1.78990917    -0.60727364
H     -1.70696237     0.56812157     0.08618036
H     -0.23582967    -0.32266530    -2.04102753
H      1.40742164    -0.84744585    -1.60866055
H      0.45052651    -2.65701507    -0.19799659
H     -2.06985433    -2.16431053    -1.30322451
H      0.15084454    -4.31699447    -4.09141449
      15
Molecule       6298 -1507.66993798   CC(=O)CC(O)C#N
C      0.05873883     1.44198685     0.28863711
C      0.09793070    -0.01990430    -0.09863709
O      1.10368382    -0.56928488    -0.47867365
C     -1.23203631    -0.77848889    -0.01767400
C     -1.00206191    -2.28124189     0.20221202
O     -0.54808751    -2.56940104     1.51127783
C     -2.21553254    -3.05357072    -0.12581616
N     -3.18393165    -3.64319314    -0.34986553
H      1.00672783     1.92110886     0.04257492
H     -0.76759306     1.95654072    -0.21412107
H     -0.12363008     1.52743254     1.36668877
H     -1.87707797    -0.36855196     0.76740875
H     -1.75762833    -0.61062503    -0.96737207
H     -0.19042920    -2.59262238    -0.46276399
H     -1.27943263    -2.43265912     2.12464803
      18
Molecule       6299 -1780.35543276   CC(CC(C)=O)C#C
C     -0.12709477     1.65337985     0.02517424
C     -0.03910340     0.11358510     0.03302890
C      0.77896145    -0.40943536     1.23151711
C      2.27627244    -0.14339629     1.11875269
C      3.09779285    -0.42881018     2.36267290
O      2.78331997     0.25764363     0.09555222
C     -1.37002667    -0.49046894     0.02448438
C     -2.46832633    -0.97982182     0.03938657
H      0.87527860     2.08403258    -0.02403913
H     -0.69694842     2.00077400    -0.84010228
H     -0.63002643     2.01630564     0.92732689
H      0.49407872    -0.19424607    -0.87456785
H      0.40146036     0.00855368     2.17336003
H      0.65414015    -1.49639341     1.32720753
H      2.87435093    -1.42435135     2.76076284
H      4.16078725    -0.34662141     2.13335538
H      2.83957177     0.29162007     3.14781670
H     -3.43704658    -1.41437548     0.03454066
      17
Molecule       6300 -1698.78735941   CC(CC(C)=O)C#N
C     -0.14019578     1.64176989     0.01873236
C     -0.03080700     0.10439244     0.04302611
C      0.77435877    -0.41306104     1.25154402
C      2.27445430    -0.15988701     1.11658600
C      3.11029157    -0.44749715     2.34763857
O      2.76195213     0.23376772     0.08174682
C     -1.36144381    -0.50986981     0.02770711
N     -2.41241656    -0.99121064     0.02781408
H      0.86065679     2.07450509    -0.02778079
H     -0.70417541     1.97651413    -0.85494372
H     -0.65011288     2.00960031     0.91416992
H      0.49703418    -0.21603778    -0.86214897
H      0.40668118     0.02926824     2.18541373
H      0.63900247    -1.49632100     1.36742460
H      2.89391032    -1.44567451     2.74303424
H      4.16993044    -0.36230428     2.10518323
H      2.85989326     0.26818400     3.13952937
      17
Molecule       6301 -1675.22437885   CC(CC(N)=O)C#C
C     -0.14176376     1.64929903     0.13798869
C     -0.04063886     0.11396192     0.04217732
C      0.78530621    -0.48297568     1.20039658
C      2.26874034    -0.12762192     1.09693563
N      2.96559597    -0.24792469     2.26384924
O      2.79637475     0.22036518     0.05735018
C     -1.36507466    -0.50228094    -0.00551253
C     -2.45844550    -1.00253244    -0.02238440
H      0.85780071     2.08883713     0.10991909
H     -0.72004831     2.04840213    -0.69893331
H     -0.64049729     1.94855031     1.06556015
H      0.49863194    -0.12813581    -0.88119488
H      0.37791468    -0.16060647     2.16567134
H      0.70689871    -1.57665540     1.17943473
H      2.54573987    -0.60198668     3.10520734
H      3.96426833    -0.12185882     2.23685380
H     -3.42274846    -1.44540094    -0.05666040
      16
Molecule       6302 -1593.83702823   CC(CC(N)=O)C#N
C     -0.15160171     1.63346161     0.10188300
C     -0.02746592     0.09874142     0.04315382
C      0.77805711    -0.47796292     1.22420704
C      2.26664715    -0.14327742     1.10002261
N      2.98359888    -0.31304962     2.24515222
O      2.77125438     0.23061384     0.05826933
C     -1.35081706    -0.52899865    -0.01137241
N     -2.39658581    -1.02056020    -0.04216298
H      0.84652467     2.07425247     0.07565158
H     -0.72036503     2.00872463    -0.75203298
H     -0.66243546     1.94933791     1.01653270
H      0.51198679    -0.16695509    -0.87248651
H      0.37842624    -0.11184894     2.17654860
H      0.68236851    -1.57000449     1.24375330
H      2.57540298    -0.67995940     3.08693126
H      3.98224559    -0.18971369     2.20520548
      17
Molecule       6303 -1672.97789495   CC(NC(C)=O)C#C
C     -0.07597844     1.65564468     0.09401370
C      0.05846029     0.12445831    -0.00674450
N      0.69343309    -0.28684809    -1.25869693
C     -0.04468623    -0.61585943    -2.35974955
C      0.75745460    -1.09714285    -3.55820247
O     -1.26099319    -0.54217335    -2.37384692
C      0.79359295    -0.43196226     1.12872588
C      1.42238266    -0.86152824     2.05843685
H      0.90813570     2.13252531     0.08154121
H     -0.66261183     2.02072826    -0.75232351
H     -0.58249512     1.93213425     1.02270029
H     -0.94947636    -0.30407019    -0.03945742
H      1.69513622    -0.38301157    -1.27067633
H      0.60906567    -2.17544816    -3.67144285
H      0.36758323    -0.61534272    -4.45701758
H      1.82913677    -0.89826926    -3.47578735
H      1.95931731    -1.25382938     2.88657110
      16
Molecule       6304 -1590.06946137   CC(NC(C)=O)C#N
C      0.14701136     1.75227223     0.19292393
C      0.08516080     0.23480684    -0.04978862
N      0.69990976    -0.16012866    -1.30645532
C     -0.04887045    -0.67227697    -2.33846647
C      0.75373400    -1.12151764    -3.54588351
O     -1.25926060    -0.76781389    -2.27405725
C      0.69887582    -0.50123311     1.06904493
N      1.20543952    -1.05835861     1.94555040
H      1.18285791     2.10045795     0.23662026
H     -0.36540954     2.26496905    -0.62420347
H     -0.34140515     2.00906022     1.13648231
H     -0.96085408    -0.07809302    -0.13795966
H      1.70373085    -0.12703406    -1.38187850
H      0.96642099    -2.19181314    -3.45462647
H      0.15027795    -0.97336864    -4.44202048
H      1.70360421    -0.59019369    -3.64965311
      16
Molecule       6305 -1561.76627428   CC(NC(N)=O)C#C
C     -0.01720664     1.55999353     0.01451335
C      0.03940967     0.02011048    -0.00721975
N      0.67944448    -0.50421365    -1.21272201
C     -0.04060849    -0.58987817    -2.38314790
N      0.72267259    -0.93777304    -3.49161167
O     -1.23557378    -0.36275240    -2.44843392
C      0.71600238    -0.51079471     1.17710523
C      1.29288387    -0.91191622     2.15190660
H      0.99119681     1.98454401     0.00454173
H     -0.56603204     1.90865785    -0.86313103
H     -0.52778384     1.91035354     0.91576188
H     -0.98865420    -0.35511646    -0.03923809
H      1.68292969    -0.42131893    -1.26326307
H      1.51473405    -1.54445556    -3.33855653
H      0.14968773    -1.20762581    -4.27713350
H      1.78475580    -1.27983513     3.01823076
      15
Molecule       6306 -1479.16030027   CC(NC(N)=O)C#N
C     -0.12478640     1.62782544     0.05614055
C      0.00045938     0.09398979     0.07514830
N      0.72216448    -0.41760297     1.22878272
C      2.09044811    -0.60397721     1.13432867
N      2.69443184    -0.92414366     2.33746046
O      2.70371048    -0.47450740     0.09165162
C     -1.32477539    -0.54392573     0.00214192
N     -2.37731089    -1.01810221    -0.04274673
H      0.87733663     2.06220891     0.04548328
H     -0.66472961     1.95916636    -0.83483124
H     -0.66358438     1.98750862     0.93759072
H      0.58593385    -0.22184131    -0.79397212
H      0.31881192    -0.24226396     2.13641958
H      2.15531600    -1.43980933     3.01674548
H      3.64109212    -1.25299920     2.22281169
      16
Molecule       6307 -1607.95410875   CC(OC(C)=O)C#C
C     -0.05408657     1.55336356    -0.05420176
C     -0.00657742     0.02513422     0.01497566
O     -1.35853270    -0.50490957     0.05736640
C     -1.90100487    -0.65940534     1.28712750
C     -3.29227343    -1.23376522     1.17798455
O     -1.33726280    -0.37554831     2.31396765
C      0.65789592    -0.57072720    -1.13806919
C      1.23439286    -1.03130629    -2.08553250
H      0.96085376     1.95408590    -0.11933624
H     -0.61490485     1.87639899    -0.93455943
H     -0.52994878     1.94505318     0.84764327
H      0.49393776    -0.28032337     0.93882679
H     -3.91721102    -0.58779080     0.55529555
H     -3.25295720    -2.21299607     0.69253519
H     -3.72483002    -1.32775886     2.17316986
H      1.74288565    -1.44870932    -2.91936384
      15
Molecule       6308 -1524.22552030   CC(OC(C)=O)C#N
C     -0.18290526     1.63870319     0.15684349
C     -0.01424917     0.12316605     0.04286870
O      0.71472149    -0.39363187     1.17275683
C      2.06083169    -0.51211596     1.00536180
C      2.69230406    -1.07861953     2.24982122
O      2.63357958    -0.20039783    -0.00553521
C     -1.30553487    -0.57548740     0.01864861
N     -2.33321104    -1.09992869    -0.02821818
H      0.80197665     2.10926078     0.12342227
H     -0.78099426     2.01362950    -0.67766580
H     -0.68123803     1.89875962     1.09333362
H      0.54206702    -0.12229758    -0.86666209
H      2.27951241    -2.07008917     2.45623507
H      3.77043635    -1.14375028     2.11095561
H      2.46001429    -0.44471141     3.10984618
      15
Molecule       6309 -1498.63129159   CC(OC(N)=O)C#C
C     -0.03479974     1.55850302     0.03761383
C     -0.02393290     0.02838814     0.00104959
O     -1.38179145    -0.47314354     0.03869733
C     -1.88226180    -0.70446385     1.28109039
N     -3.17610215    -1.12552045     1.18119320
O     -1.28038645    -0.53333503     2.31634680
C      0.60321332    -0.50104893    -1.20522614
C      1.14992254    -0.90592665    -2.19492349
H      0.98798137     1.94008590    -0.02129937
H     -0.60620084     1.95518562    -0.80508010
H     -0.48314068     1.89501511     0.97519190
H      0.48972038    -0.35044511     0.88991826
H     -3.51656161    -1.44205207     0.28930041
H     -3.58386707    -1.51481087     2.01346655
H      1.63279013    -1.27450192    -3.06609877
      14
Molecule       6310 -1415.22587051   CC(OC(N)=O)C#N
C     -0.00495683     1.58932297     0.02254855
C      0.00734767     0.06174897    -0.04239132
O      0.67087199    -0.39013156    -1.23241331
C     -0.15867514    -0.68164702    -2.28115382
N      0.58512306    -1.06455926    -3.35068981
O     -1.36200302    -0.58009744    -2.25092561
C      0.72262689    -0.53275923     1.09532009
N      1.26633973    -0.97722219     2.01199973
H      1.01245436     1.98351231    -0.02810401
H     -0.58757148     1.97351456    -0.81760106
H     -0.46786818     1.92309321     0.95488485
H     -1.01854246    -0.31854574    -0.05715768
H      1.55675736    -1.29067513    -3.22550229
H      0.09114747    -1.45574765    -4.13348603
      15
Molecule       6311 -1488.00190869   NC(=O)CC(O)C#C
N      0.51956151     0.31737377     0.79872177
C     -0.00199414     0.10019302    -0.43840679
O      0.38833270     0.66996795    -1.43917158
C     -1.16563819    -0.89895853    -0.49594446
C     -1.03107663    -2.15199753     0.39633315
O     -1.02417585    -1.83015431     1.79612612
C     -2.08222137    -3.12304507     0.09392752
C     -2.98041896    -3.88626950    -0.14114708
H      1.30226744     0.94542044     0.87767199
H      0.20150661    -0.21776663     1.59278063
H     -2.09352681    -0.37745128    -0.22855844
H     -1.25964521    -1.20189482    -1.54037730
H     -0.05201101    -2.61170774     0.21833254
H     -1.93383692    -1.63893263     2.05315792
H     -3.76042611    -4.57618434    -0.35176833
      14
Molecule       6312 -1402.77984771   NC(=O)CC(O)C#N
N      0.08527967     1.21368006     0.41842132
C      0.09040350    -0.03642048    -0.11658451
O      1.06914727    -0.53124728    -0.63846377
C     -1.24955425    -0.77730105    -0.06333076
C     -1.00084694    -2.27041988     0.20325839
O     -0.53677580    -2.51781815     1.51651231
C     -2.20811649    -3.06482704    -0.09461219
N     -3.17140992    -3.67178953    -0.29260952
H      0.93896234     1.74753503     0.39280600
H     -0.71512024     1.60148745     0.88485061
H     -1.92963086    -0.36681031     0.69106515
H     -1.73406295    -0.65537126    -1.03896776
H     -0.18983914    -2.58567281    -0.46077486
H     -1.26514912    -2.37091672     2.13096230
      15
Molecule       6313 -1470.71025776   NC(CC(N)=O)C#N
N     -0.96309489     1.45806455    -0.59788719
C     -0.21729755     0.28374097    -0.11742030
C     -1.17345464    -0.84251566     0.33067611
C     -1.98890219    -0.57971034     1.60753661
N     -2.36596900     0.70929429     1.80979643
O     -2.26992698    -1.49323617     2.35790029
C      0.72967202    -0.22699890    -1.12947945
N      1.45184045    -0.59830420    -1.95244632
H     -0.32284824     2.21441032    -0.82081004
H     -1.45179754     1.22562892    -1.45884904
H      0.37216995     0.60605218     0.74869566
H     -1.87020561    -1.06532862    -0.48737580
H     -0.60699848    -1.75623849     0.51650132
H     -2.17118593     1.41453165     1.11063206
H     -2.94528414     0.91004889     2.60849469
      16
Molecule       6315 -1571.44749037   CC(=O)CC(O)C=O
C      0.20901742     1.43861708     0.09368291
C      0.31574118    -0.05879762    -0.11548952
O      1.22833152    -0.70832561     0.34826157
C     -0.78702724    -0.70701386    -0.93718420
C     -0.80493903    -2.24808990    -0.88723403
O     -2.01599707    -2.72610556    -1.40682979
C      0.36264646    -2.85640287    -1.64757399
O      0.17197883    -3.61902983    -2.56632295
H      1.10918744     1.81038669     0.58414112
H      0.05891267     1.95570494    -0.86015949
H     -0.66445544     1.66378490     0.71670237
H     -1.76357770    -0.34877652    -0.59127361
H     -0.70385666    -0.35791770    -1.97581723
H     -0.68115438    -2.55190602     0.16603054
H     -1.76534059    -3.33520569    -2.12071127
H      1.37342650    -2.56875335    -1.31202203
      18
Molecule       6316 -1757.03780840   CC(CC(C)=O)C=O
C     -0.04738916     1.73815022    -0.24246883
C      0.04496304     0.22651568     0.02794047
C     -1.31573926    -0.46287351     0.10903728
C     -2.04077782    -0.23136235     1.42810911
C     -3.47279462    -0.72800810     1.49810698
O     -1.50468510     0.30859822     2.37039200
C      0.96049891    -0.43905906    -0.97893875
O      0.72559245    -1.46363510    -1.56850613
H      0.94746475     2.19050100    -0.31062106
H     -0.57496518     1.94120719    -1.18101298
H     -0.58417109     2.22971207     0.57169867
H      0.54339663     0.10889169     1.00273451
H     -1.96706315    -0.15357311    -0.71879410
H     -1.19175560    -1.54548746    -0.02595062
H     -3.53914436    -1.77241563     1.17510269
H     -3.85372300    -0.62527867     2.51473089
H     -4.10081954    -0.14499440     0.81423514
H      1.92191998     0.10234252    -1.13994785
      17
Molecule       6317 -1651.97640804   CC(CC(N)=O)C=O
C     -0.24369904     1.70318327     0.23142756
C      0.00061156     0.21141556    -0.05471208
C      0.76800170    -0.50564399     1.05458721
C      2.25509944    -0.15854349     1.04704018
N      2.93075482    -0.53007504     2.17335630
O      2.80356898     0.40301915     0.11652983
C     -1.30111710    -0.48634188    -0.38553271
O     -1.67099437    -1.53619140     0.07743984
H      0.71263464     2.22311188     0.31794273
H     -0.81185288     2.17375331    -0.57775426
H     -0.80431239     1.84228978     1.16249968
H      0.61011464     0.16056367    -0.96990883
H      0.33594447    -0.27770401     2.03636647
H      0.66083307    -1.58956389     0.92774513
H      2.50287521    -1.09497407     2.88626443
H      3.93273912    -0.42935728     2.17775317
H     -1.92583077     0.05754820    -1.13206367
      17
Molecule       6318 -1649.70294123   CC(NC(C)=O)C=O
C      0.15600625     1.59616168     0.30011769
C     -0.02204079     0.12527759    -0.07016049
N      0.64360391    -0.24277379    -1.30969874
C     -0.04550994    -0.69178289    -2.40851851
C      0.79944144    -0.91126723    -3.65209535
O     -1.24666487    -0.88392205    -2.39104418
C      0.42687227    -0.82172589     1.03906629
O      0.69373604    -0.48420986     2.16242839
H      1.21546937     1.84692878     0.41711111
H     -0.27350854     2.23809685    -0.47245734
H     -0.33401487     1.80412843     1.25353460
H     -1.08221196    -0.09917742    -0.25511576
H      1.62816347    -0.04721827    -1.39756492
H      1.86673359    -1.01376183    -3.43880636
H      0.44303758    -1.80660119    -4.16396820
H      0.66011678    -0.06343662    -4.33050595
H      0.49446505    -1.88416858     0.71253750
      16
Molecule       6319 -1538.75863960   CC(NC(N)=O)C=O
C      0.15003197     1.53978823    -0.16626849
C     -0.05140890     0.03793118     0.02896120
N     -1.44645633    -0.37659224     0.03591889
C     -2.07255075    -0.68331194     1.23322059
N     -3.44677918    -0.82562814     1.12510394
O     -1.47657392    -0.79914216     2.28693476
C      0.70600213    -0.79972587    -0.99514051
O      1.56319606    -0.38025857    -1.72774638
H      1.21599947     1.77307321    -0.20949571
H     -0.29573886     1.87656033    -1.10839087
H     -0.30638047     2.09423997     0.65704738
H      0.32889296    -0.26519958     1.01489396
H     -2.02537324    -0.01010223    -0.70520339
H     -3.82292030    -1.15113245     0.24738567
H     -3.85894046    -1.25825942     1.93763980
H      0.38930186    -1.86731588    -1.00968989
      16
Molecule       6320 -1584.76073127   CC(OC(C)=O)C=O
C      0.07301397     1.44270319    -0.07686007
C     -0.00162612    -0.06687898     0.09424139
O     -1.36392561    -0.53545468     0.09593320
C     -1.96204224    -0.67250744     1.30722086
C     -3.38439621    -1.14443373     1.14094063
O     -1.41339051    -0.44104548     2.35297844
C      0.70139573    -0.84066292    -1.01041429
O      1.65034441    -0.42682599    -1.62131741
H      1.11610149     1.73673602    -0.21344503
H     -0.49080783     1.75664323    -0.95949388
H     -0.33021952     1.94458800     0.80510011
H      0.45676875    -0.36150864     1.04794075
H     -3.95791282    -0.40085940     0.57990855
H     -3.40827652    -2.07392738     0.56579267
H     -3.83361082    -1.29645642     2.12131546
H      0.26883384    -1.84866432    -1.19514597
      15
Molecule       6321 -1475.58977139   CC(OC(N)=O)C=O
C     -0.11818876     1.45903679     0.11643376
C     -0.04254175    -0.05027758    -0.05748766
O      0.65746666    -0.40985298    -1.25893421
C     -0.12171876    -0.69932254    -2.34113979
N      0.66950852    -0.93210199    -3.42285623
O     -1.32971061    -0.72086994    -2.33513776
C      0.67862601    -0.75911598     1.07805154
O      0.71039539    -0.35844849     2.21108299
H      0.87893917     1.90326143     0.05341179
H     -0.75504510     1.89700745    -0.65517519
H     -0.53485641     1.68770732     1.09998084
H     -1.05375670    -0.47509533    -0.12018288
H      1.65905207    -1.05631012    -3.29816298
H      0.22821123    -1.32100548    -4.23731749
H      1.16745077    -1.71009473     0.77004407
      17
Molecule       6322 -1645.77786950   CN(CC(C)=O)C=O
C     -0.13823719     1.45614119     0.04455004
N      0.03976291     0.01330413    -0.00690801
C     -0.06803719    -0.74195532     1.21133881
C     -1.49768524    -0.84491995     1.77146447
C     -1.61948686    -1.51230644     3.12793696
O     -2.44713728    -0.41670866     1.16316999
C      0.23241375    -0.60974139    -1.20711470
O      0.30387557    -0.06097478    -2.28422711
H      0.59302445     1.90704550     0.72638462
H      0.01895054     1.84143000    -0.96274168
H     -1.14793845     1.71012538     0.37895260
H      0.29276841    -1.76397066     1.03693753
H      0.58480890    -0.32094191     1.99058449
H     -1.08839652    -2.47025127     3.14607417
H     -1.15990496    -0.87905717     3.89604671
H     -2.67144342    -1.66434244     3.37076624
H      0.33297253    -1.70713170    -1.08406596
      16
Molecule       6323 -1540.35878875   CN(CC(N)=O)C=O
C     -0.04748619     1.45162733     0.07731636
N      0.06066052     0.00425459    -0.01607803
C     -0.06277089    -0.77468420     1.18386674
C     -1.49517498    -0.77906912     1.75927272
N     -1.58174182    -1.28538839     3.02192424
O     -2.45201549    -0.37384835     1.13540962
C      0.15462603    -0.59787784    -1.23865357
O      0.21579515    -0.02572685    -2.30399304
H      0.72588412     1.85051955     0.74485117
H      0.09366250     1.85617391    -0.92475149
H     -1.03361580     1.74024035     0.45252960
H      0.21361508    -1.81295954     0.96371525
H      0.63857866    -0.41404821     1.94954013
H     -0.78754198    -1.65980025     3.51112532
H     -2.49386060    -1.38603017     3.43623426
H      0.18750000    -1.70219682    -1.14638507
      15
Molecule       6325 -1467.68377959   NC(=O)CC(O)C=O
N      0.25543990     0.52632616     0.81550187
C     -0.10797816     0.14255508    -0.43826413
O      0.33690059     0.64107872    -1.45336073
C     -1.18209357    -0.95374475    -0.48357897
C     -0.84000715    -2.21593352     0.33936343
O     -0.76009748    -1.95226162     1.72023334
C     -1.89460473    -3.27672623     0.08997361
O     -2.56681761    -3.71810196     0.99055508
H      1.01293246     1.18467526     0.89982287
H     -0.01808048    -0.03021242     1.61171676
H     -2.12900414    -0.54465564    -0.11124207
H     -1.30930024    -1.21268500    -1.53737454
H      0.12303190    -2.61691233    -0.01810431
H     -1.47448323    -2.47041318     2.12752425
H     -2.02498281    -3.60932312    -0.95842295
      18
Molecule       6326 -1713.80930859   CN=C(C)NC(C)=O
C      0.86868682     1.80576309     0.07916186
N      0.84201337     0.38714828     0.38718678
C      0.38924587    -0.44877417    -0.45969130
C     -0.16428824    -0.17761252    -1.83305390
N      0.42540398    -1.78704264    -0.02484832
C      0.02818957    -2.94797393    -0.65582137
C      0.25011532    -4.19225465     0.19246338
O     -0.45055934    -2.99099622    -1.77115072
H      1.49115264     2.03899646    -0.79576418
H     -0.13238389     2.21936826    -0.10562510
H      1.29135039     2.34092754     0.93360289
H      0.40404145    -0.72011766    -2.59179860
H     -1.19040497    -0.54299761    -1.91418221
H     -0.13747125     0.88998998    -2.04900838
H      0.81272058    -1.86147010     0.90599656
H      1.30904993    -4.30944592     0.44563295
H     -0.31131476    -4.13105498     1.13067848
H     -0.08445255    -5.06137105    -0.37235211
      17
Molecule       6327 -1603.18691931   CN=C(C)NC(N)=O
C     -0.45674660     1.80749526     0.78012431
N     -0.74147446     0.39670406     0.59057316
C      0.20331976    -0.45737441     0.58875566
C      1.67809386    -0.21272058     0.76981531
N     -0.21949045    -1.78483672     0.41332891
C      0.53379063    -2.93155100     0.22141212
N     -0.25303251    -4.06174529     0.05531587
O      1.74696597    -2.96835608     0.15999146
H      0.22955429     2.21243671     0.02369374
H     -1.39362610     2.36607742     0.70434856
H     -0.02664425     2.02340235     1.76829268
H      2.07429183    -0.82617653     1.58201439
H      2.22999135    -0.51065497    -0.12405027
H      1.86294681     0.83945430     0.98347600
H     -1.22139968    -1.83819450     0.29288866
H     -1.15237917    -4.10136297     0.50970805
H      0.27947344    -4.91662338     0.10275896
      17
Molecule       6328 -1645.10894441   CN=C(C)OC(C)=O
C     -0.47097110     1.76336476     0.34818079
N     -0.67615549     0.33276305     0.35162834
C      0.15551925    -0.46587588     0.84135262
C      1.47806512    -0.26289964     1.52364339
O     -0.23886140    -1.82069761     0.83552354
C      0.38576083    -2.66288991    -0.03140480
C     -0.18979746    -4.05147831     0.08701296
O      1.26309280    -2.32274057    -0.78033480
H      0.44304418     2.11765483     0.84219473
H     -0.45601338     2.11067370    -0.69070180
H     -1.33145653     2.24208869     0.82822330
H      1.72703281     0.79146320     1.64071543
H      1.45580695    -0.73357462     2.51160684
H      2.26022769    -0.75030742     0.93572767
H     -0.11911448    -4.40264680     1.12010039
H     -1.25077755    -4.03358334    -0.17809438
H      0.34860929    -4.72542871    -0.57797307
      16
Molecule       6329 -1538.19450859   CN=C(C)OC(N)=O
C     -0.88855062     1.22699160    -0.71659816
N     -0.48567569    -0.13377230    -0.42610513
C      0.63862045    -0.57888889    -0.80504642
C      1.71591344     0.14858904    -1.57805744
O      1.05661394    -1.85299377    -0.55161794
C      0.38022785    -2.88188894     0.13807341
N     -0.83765669    -2.56078854     0.60732613
O      0.95241982    -3.93221570     0.23753879
H     -0.15304440     1.81861790    -1.27406933
H     -1.82130268     1.21174281    -1.29180779
H     -1.10336039     1.74751994     0.22360128
H      2.06524949     1.02428427    -1.02341629
H      2.55810554    -0.51920156    -1.75213915
H      1.33275466     0.49702427    -2.54141058
H     -1.19714683    -1.62294715     0.44464971
H     -1.33747878    -3.27921380     1.10113713
      17
Molecule       6331 -1605.34178683   CN=C(N)NC(C)=O
C     -0.41988165     1.73316394     0.73021134
N     -0.75421461     0.33121709     0.58521852
C      0.21659214    -0.49914855     0.55693273
N      1.55590871    -0.25829399     0.66641546
N     -0.14782616    -1.85994108     0.44768771
C      0.64676226    -2.95981043     0.25784183
C     -0.12122775    -4.26665139     0.16774902
O      1.86566105    -2.91373500     0.17758150
H      0.16239993     2.12444642    -0.12192880
H     -1.34003425     2.32063413     0.78358465
H      0.16044484     1.94070660     1.64386816
H      1.86718480     0.68056913     0.48720625
H      2.17312962    -1.02951048     0.43904131
H     -1.15059766    -1.97328657     0.46000597
H     -0.59154228    -4.49859520     1.12909201
H     -0.91227478    -4.21202889    -0.58670499
H      0.57546967    -5.06305140    -0.09053952
      21
Molecule       6332 -1938.49974163   CN=C(C)OC(C)C
C     -0.06009644     1.48001884     0.00227433
N     -0.06191311     0.02833841     0.02406308
C      0.52726698    -0.59438614    -0.91079112
C      1.24797881    -0.00322993    -2.09770939
O      0.58082699    -1.94424917    -0.94258603
C     -0.04471155    -2.68183263     0.13378217
C     -1.54030453    -2.82633657    -0.13312964
C      0.68425812    -4.01712378     0.20047713
H      0.95397588     1.90643897     0.00681378
H     -0.58048663     1.88873558    -0.87658163
H     -0.57692934     1.85221139     0.89086622
H      2.07813058     0.62771141    -1.76297210
H      1.63661993    -0.79017979    -2.74359521
H      0.57207826     0.63584127    -2.67520474
H      0.10489486    -2.11252566     1.05564229
H     -2.01577876    -1.84458851    -0.16897798
H     -1.71296586    -3.34397688    -1.08253524
H     -2.01051723    -3.40870447     0.66585429
H      1.75244360    -3.86801070     0.38036546
H      0.27857243    -4.62815479     1.01242113
H      0.56788012    -4.57038232    -0.73704922
      16
Molecule       6333 -1530.79742697   CC(=N)NC(=O)CO
C      0.01751129     1.50869745     0.05932214
C     -0.04210748     0.00775149     0.18163752
N     -0.10699967    -0.56522688     1.30861385
N     -0.01615812    -0.63947409    -1.08472356
C     -0.05471361    -1.98473357    -1.32967826
O     -0.11970280    -2.84494833    -0.46724451
C     -0.01078496    -2.39118756    -2.80568817
O     -0.05625862    -3.77872958    -2.92542962
H      0.93584608     1.82721112    -0.44796674
H     -0.83100435     1.89169492    -0.51984247
H     -0.00715511     1.94284241     1.05754085
H     -0.13974513    -1.57949011     1.20269464
H      0.03798337    -0.03818597    -1.89390083
H     -0.85965360    -1.91772848    -3.32629056
H      0.90864414    -1.98163026    -3.25596748
H     -0.10399840    -4.10934214    -2.01301994
      16
Molecule       6334 -1569.58817981   CC(=O)CC(=O)CO
C      0.24834157     0.89803551     0.16472179
C     -0.67735042     0.03972389    -0.66554581
O     -0.48427808    -0.22482723    -1.82832448
C     -1.88299513    -0.55207138     0.08279280
C     -1.42992870    -1.88710791     0.68885709
O     -0.84151079    -1.94568530     1.73790635
C     -1.73197104    -3.09529630    -0.18118718
O     -1.16461149    -4.24664182     0.37907498
H      1.15043304     1.13934566    -0.39816624
H     -0.26548969     1.82320157     0.45160118
H      0.49779104     0.37299174     1.09343865
H     -2.20009804     0.10139117     0.89795290
H     -2.69322484    -0.69766075    -0.63489719
H     -2.83156595    -3.15818736    -0.27564040
H     -1.34929514    -2.86051723    -1.19002786
H     -1.32057137    -4.97994609    -0.22297993
      16
Molecule       6335 -1531.01642777   CC(=O)NC(=N)CO
C      0.10299532     1.38417194     0.09701758
C     -0.43794483     0.03991337    -0.36127137
O     -0.73863786    -0.19459438    -1.51457773
N     -0.55055239    -0.88394916     0.65752388
C     -0.98492027    -2.21496476     0.60721638
N     -0.95156403    -2.86846374     1.69731387
C     -1.46115475    -2.77449888    -0.73084329
O     -1.94015360    -4.09713359    -0.58231921
H      0.13045561     2.05810455    -0.75807283
H     -0.52844221     1.81485833     0.88092274
H      1.11332604     1.27626094     0.50542758
H     -0.25715927    -0.61245681     1.58633365
H     -1.26748383    -3.82122486     1.51028506
H     -2.20219655    -2.10435940    -1.17732363
H     -0.62327209    -2.80627222    -1.43243900
H     -2.84292934    -4.05260651    -0.25180812
      16
Molecule       6336 -1538.72789164   CC(=O)NC(=O)CN
C     -0.18843176     1.50737458    -0.04278900
C      0.17172888     0.03053299     0.02933367
O      1.29979762    -0.37851657     0.10663784
N     -0.96044226    -0.80285856    -0.00316677
C     -1.00762991    -2.20081007     0.04637638
O     -0.04197658    -2.91531411     0.12637442
C     -2.44566405    -2.75183208    -0.01265987
N     -2.54513249    -4.19656170     0.03427796
H      0.73138741     2.09021644    -0.02252127
H     -0.74006669     1.73218853    -0.96206853
H     -0.81939177     1.79728394     0.80449606
H     -1.85278348    -0.33500100    -0.06969320
H     -3.01790617    -2.31887207     0.81930220
H     -2.92204877    -2.38233063    -0.93111398
H     -1.99509024    -4.58592468    -0.72701536
H     -2.08053639    -4.52785788     0.87577912
      15
Molecule       6337 -1467.58777065   CC(=O)NC(=O)CO
C     -0.22076195     1.49728241     0.01132516
C      0.16131601     0.02372076     0.00131095
O      1.29712426    -0.37051205    -0.00973642
N     -0.96040324    -0.82266532     0.00649481
C     -0.98138618    -2.22627967    -0.00024739
O     -0.01038262    -2.92742244    -0.01340964
C     -2.42157836    -2.75960569     0.01196220
O     -2.37679176    -4.15805544    -0.00283295
H      0.69177098     2.09176246     0.00587977
H     -0.82380320     1.75160458    -0.86713794
H     -0.80791931     1.74356596     0.90275230
H     -1.85932238    -0.36302823     0.01617398
H     -2.92518414    -2.35941699     0.90960351
H     -2.94768681    -2.34156709    -0.86449115
H     -3.28019511    -4.48700249     0.01530208
      18
Molecule       6338 -1718.28721616   CCC(=N)NC(C)=O
C     -0.05771081     1.66806850     0.07483277
C      0.09155611     0.15656742    -0.07418742
C      0.79055217    -0.26458225    -1.35197298
N      1.20302964     0.57966346    -2.20128079
N      0.90856357    -1.67376906    -1.45171440
C      1.48756231    -2.39409716    -2.47839838
C      1.44804478    -3.89988992    -2.27292752
O      1.98507126    -1.87693569    -3.45928472
H      0.91886301     2.15682718     0.06948550
H     -0.63195483     2.08499300    -0.75524495
H     -0.56744718     1.90865317     1.01237869
H      0.65035753    -0.25790388     0.77751171
H     -0.89449578    -0.32946434    -0.04395923
H      1.64465552     0.10734192    -2.99078643
H      0.52591686    -2.20707642    -0.68585530
H      0.41604166    -4.25572655    -2.18478118
H      1.92250285    -4.37984006    -3.12783220
H      1.97896872    -4.18364435    -1.35802532
      17
Molecule       6339 -1607.72255776   CCC(=N)NC(N)=O
C      0.05386992     1.60121534    -0.14122481
C      0.09558618     0.09182378     0.08022243
C      0.78620062    -0.31703558     1.36710008
N      1.27897637     0.53616344     2.16260428
N      0.80164666    -1.72303307     1.52851689
C      1.33281028    -2.42091813     2.60277798
N      1.18623727    -3.79413364     2.49158472
O      1.84295878    -1.89614023     3.57412138
H      1.06339841     2.01625278    -0.17473636
H     -0.45460711     1.83316883    -1.08172747
H     -0.47266299     2.09875816     0.67592532
H     -0.92430416    -0.31998197     0.09013381
H      0.60577177    -0.40369793    -0.75839474
H      1.69138574     0.07312773     2.97353580
H      0.30001893    -2.25465988     0.83438987
H      1.17834805    -4.21196556     1.57374707
H      1.72663132    -4.30020507     3.17668652
      18
Molecule       6340 -1761.18439097   CCC(=O)CC(C)=O
C     -0.14216876     1.11159961    -1.22081371
C      0.30205095     0.19172700    -0.06671710
C      1.19825759    -0.93062221    -0.55683471
O      2.38204866    -0.97574345    -0.31214346
C      0.53517492    -2.01284704    -1.42914283
C      1.01130688    -1.87817326    -2.88369143
C      2.37499881    -2.45518669    -3.18399024
O      0.32661222    -1.32070266    -3.70874510
H      0.71979510     1.62388264    -1.65814340
H     -0.63681425     0.55299830    -2.02010592
H     -0.83570706     1.87103192    -0.85013602
H      0.85634949     0.75601320     0.68741171
H     -0.58195887    -0.24900296     0.41100322
H      0.84541868    -2.98129468    -1.02534690
H     -0.55213844    -1.93045714    -1.41311258
H      2.32607432    -3.54951134    -3.12835754
H      2.70175925    -2.15725150    -4.18077278
H      3.08764098    -2.13011975    -2.41923919
      17
Molecule       6341 -1658.28538824   CCC(=O)CC(N)=O
C     -0.72454342     1.29407760     0.53926843
C     -0.11236453     0.15053064    -0.29334111
C     -1.16062734    -0.88518001    -0.65299658
O     -1.64836252    -0.93408190    -1.76478027
C     -1.56996876    -1.85786882     0.44995876
C     -3.07425745    -2.15367445     0.58767687
N     -3.71056618    -2.41132313    -0.58565351
O     -3.60190085    -2.20106542     1.68052206
H      0.04530134     2.02594071     0.79733121
H     -1.50714532     1.80813653    -0.02593638
H     -1.16460467     0.92707692     1.47140436
H      0.30633464     0.54059083    -1.22440128
H      0.69066198    -0.32993243     0.27846985
H     -1.06709940    -2.80685730     0.21699846
H     -1.21452094    -1.53471475     1.42848980
H     -3.26677058    -2.11568091    -1.44561984
H     -4.71360997    -2.50237281    -0.54966535
      18
Molecule       6342 -1719.60247600   CCC(=O)NC(C)=N
C      0.12169090     1.40185866    -0.39761960
C     -0.38765856     0.30156456     0.52944619
C     -1.48774048    -0.54247675    -0.11295343
O     -1.89895502    -0.34611041    -1.23816365
N     -1.95666554    -1.54131681     0.71836623
C     -2.94647803    -2.51145542     0.50579856
C     -3.65405955    -2.52359326    -0.82358778
N     -3.14796744    -3.30192683     1.48678716
H      0.90598942     1.98353147     0.09446454
H      0.52837825     0.97773504    -1.31866660
H     -0.68807334     2.07835044    -0.68082126
H      0.42983129    -0.36778582     0.82816408
H     -0.78038470     0.72675063     1.46247002
H     -1.54506384    -1.61914605     1.63864998
H     -2.94666624    -2.66321324    -1.64409227
H     -4.39035841    -3.33021304    -0.83014719
H     -4.15021065    -1.56931031    -1.01381542
H     -3.87731231    -3.97410506     1.25668321
      17
Molecule       6343 -1662.16590680   CCC(=O)NC(C)=O
C     -0.08382513     1.47081154     0.22642368
C      0.13925761    -0.01826641    -0.02317826
C      0.73172985    -0.29470243    -1.40546931
O      0.99166562     0.56777802    -2.20337458
N      0.93725914    -1.66425806    -1.63725551
C      1.46099524    -2.28095054    -2.78499293
C      1.52787009    -3.79640808    -2.65240968
O      1.81795709    -1.68265104    -3.76553298
H      0.85658015     2.02186217     0.15322521
H     -0.76558319     1.89109287    -0.51650248
H     -0.50758483     1.63320636     1.22119832
H      0.81219225    -0.44537164     0.73283005
H     -0.80309557    -0.57569977     0.06656883
H      0.67590767    -2.28176631    -0.88321829
H      0.53144469    -4.21894228    -2.48315323
H      1.94157608    -4.20704927    -3.57244962
H      2.16204007    -4.08820365    -1.80819831
      16
Molecule       6345 -1551.89555034   CCC(=O)NC(N)=O
C      0.18932004     1.48962130    -0.07195754
C     -0.06510331    -0.00522295     0.10215051
C     -1.55117414    -0.35600893     0.01629381
O     -2.42409468     0.46647612    -0.08808292
N     -1.77880739    -1.73617100     0.06124614
C     -3.02449599    -2.38517298     0.17720414
N     -2.89505667    -3.75887407     0.01087638
O     -4.06358728    -1.84083748     0.44660973
H      1.25631723     1.71034508     0.01958422
H     -0.15416967     1.83215230    -1.05111493
H     -0.35378235     2.06365569     0.68187571
H      0.47957845    -0.58637098    -0.65412875
H      0.30890540    -0.35390338     1.07442919
H     -0.96053047    -2.32276631     0.12162497
H     -2.21401619    -4.09719043    -0.65258838
H     -3.78867119    -4.22507441    -0.04236179
      17
Molecule       6347 -1656.44427546   CNC(=O)CC(C)=O
C     -0.07992322     1.40064911    -0.73988650
N      0.07624749    -0.02144932    -0.97193247
C      1.09159578    -0.73441185    -0.42830288
O      1.92423096    -0.28684503     0.34033526
C      1.10971855    -2.23134150    -0.79572257
C      0.74997399    -2.61630997    -2.22629387
C      1.58765368    -3.70693639    -2.85536836
O     -0.16796055    -2.09331457    -2.82611091
H      0.60750963     1.68675742     0.05675647
H      0.15581460     1.98544767    -1.63711807
H     -1.10523435     1.63328304    -0.43414147
H     -0.47278642    -0.48551405    -1.68457149
H      2.09122916    -2.61453588    -0.51357919
H      0.37494947    -2.73315127    -0.15014077
H      1.61613330    -4.58975801    -2.20689887
H      1.18886892    -3.97218248    -3.83491866
H      2.62264357    -3.35963751    -2.95764589
      16
Molecule       6348 -1552.45403376   CNC(=O)CC(N)=O
C     -0.60017038     1.36077364     0.37003234
N     -0.90173261    -0.05530782     0.41255579
C     -0.78899716    -0.85254547    -0.67497149
O     -0.38734486    -0.49475625    -1.76873429
C     -1.15242376    -2.33153648    -0.42972801
C     -2.35560305    -2.57710983     0.47179465
N     -3.28241347    -3.43979720    -0.01720424
O     -2.47751537    -2.05153975     1.56975738
H      0.11966246     1.63120316     1.15006141
H     -0.16996574     1.58143493    -0.60752701
H     -1.50264390     1.96833033     0.50638398
H     -1.33917319    -0.46594378     1.23001707
H     -1.26184427    -2.79131871    -1.41279663
H     -0.29099296    -2.80067769     0.06118739
H     -3.20913586    -3.84932822    -0.93118975
H     -4.09714057    -3.63464445     0.54212243
      17
Molecule       6349 -1610.52124999   CNC(=O)NC(C)=N
C     -0.49430043     1.35929321    -0.47388608
N     -1.03093524     0.01846429    -0.38391907
C     -0.91327394    -0.71218146     0.74427720
O     -0.37211981    -0.36704131     1.78088616
N     -1.48792831    -2.00923933     0.68594120
C     -2.15326204    -2.66768896    -0.32599709
C     -2.59777359    -4.06086366     0.06540790
N     -2.35107615    -2.11460245    -1.46508960
H      0.25808107     1.43275737    -1.26765193
H     -1.28510153     2.09003584    -0.67935844
H     -0.02688373     1.60223159     0.48089328
H     -1.51546167    -0.42217872    -1.16364686
H     -1.36026674    -2.49102044     1.56179224
H     -3.27161447    -4.02360425     0.92805038
H     -3.11864552    -4.54553632    -0.76159259
H     -1.73663566    -4.67738963     0.34452608
H     -2.85387474    -2.73686677    -2.09049933
      16
Molecule       6350 -1559.90319867   CNC(=O)NC(C)=O
C     -0.32417942     1.29761433    -0.51994423
N     -0.84238510    -0.05107640    -0.42101909
C     -1.30270322    -0.54821867     0.74516475
O     -1.34796334     0.02671045     1.81623604
N     -1.77771765    -1.89154388     0.67597660
C     -1.83984608    -2.75463602    -0.39259639
C     -2.41936533    -4.11644857    -0.05860231
O     -1.46420856    -2.46146579    -1.51647097
H      0.72317445     1.29531700    -0.84176390
H     -0.90539569     1.89220154    -1.23349303
H     -0.39185349     1.75956836     0.46528701
H     -0.87660160    -0.66976123    -1.22393933
H     -2.10851190    -2.20597183     1.57597189
H     -2.42808347    -4.72451391    -0.96217909
H     -1.81965449    -4.61480292     0.70991634
H     -3.44012172    -4.01974748     0.32521968
      15
Molecule       6351 -1437.67439426   CNC(=O)NC(N)=O
C      0.07947943     1.44229397    -0.07382840
N     -0.07701282    -0.00181761    -0.12085951
C     -1.30051724    -0.55993004     0.18525541
O     -2.24753201     0.06651501     0.59480347
N     -1.28501032    -1.96130842     0.03566092
C     -2.42135181    -2.76998238    -0.11124042
N     -2.11362531    -4.11566591     0.06543434
O     -3.51398716    -2.37045260    -0.42393083
H      1.12896839     1.69179435     0.10307234
H     -0.25412013     1.93416649    -0.99642599
H     -0.52674697     1.82250977     0.74857594
H      0.50739825    -0.49919461    -0.77439884
H     -0.38733817    -2.41750942    -0.00403221
H     -1.44266879    -4.35004806     0.78245097
H     -2.94094496    -4.69401675     0.07848157
      16
Molecule       6352 -1537.03047852   COC(=N)NC(C)=O
C     -1.76073342     1.74278075     0.73026779
O     -2.13237001     0.37532612     0.90924650
C     -1.71045646    -0.46905212    -0.05879390
N     -1.03533226    -0.10450733    -1.06030265
N     -2.16585310    -1.75328974     0.28540168
C     -1.95435285    -2.91236126    -0.43471337
C     -2.57410145    -4.14565377     0.19846314
O     -1.33119088    -2.94250626    -1.47659069
H     -2.17614757     2.27416672     1.58744286
H     -0.67300418     1.84695343     0.70135298
H     -2.17104728     2.13563561    -0.20362017
H     -0.83254480    -0.90787053    -1.65246162
H     -2.69365410    -1.80285841     1.14344466
H     -2.36143170    -5.00635996    -0.43407562
H     -2.16157747    -4.31855244     1.19802108
H     -3.65808564    -4.02810722     0.30001385
      15
Molecule       6353 -1419.64290967   COC(=N)NC(N)=O
C     -0.00447391     1.43227282    -0.15067347
O     -0.03938721     0.01108523    -0.29097828
C     -1.21001389    -0.57135259    -0.03172724
N     -2.27057326     0.09060072     0.20331988
N     -1.11439470    -1.96685542    -0.13021222
C     -0.00535487    -2.76370361     0.20089087
N     -0.24915011    -4.10137117    -0.08473825
O      1.00779546    -2.36572420     0.72009866
H      1.03119341     1.71525209    -0.34037125
H     -0.67429168     1.90890470    -0.87115450
H     -0.30712592     1.72817903     0.85690771
H     -3.05734727    -0.51582485     0.41950472
H     -2.00305909    -2.44021480    -0.16760779
H     -0.79455644    -4.31381104    -0.90689257
H      0.57584348    -4.67270345     0.02109105
      16
Molecule       6354 -1587.11326426   COC(=O)CC(C)=O
C     -0.38513393     1.45945807    -0.09645602
O     -0.36857568     0.10115387     0.36886262
C     -1.12583768    -0.75639939    -0.33459071
O     -1.78311050    -0.43961498    -1.29605044
C     -1.04109070    -2.15843827     0.24590169
C     -2.43700178    -2.71496636     0.58689688
C     -3.30131066    -3.12149939    -0.58449268
O     -2.78530768    -2.81650456     1.73731678
H      0.27402770     2.00833478     0.57545680
H     -0.02162592     1.51745284    -1.12521762
H     -1.39889075     1.86491209    -0.05700627
H     -0.57665182    -2.79221910    -0.51802267
H     -0.43181966    -2.15934096     1.14829937
H     -2.85153417    -3.98872714    -1.08359436
H     -4.30194576    -3.38158726    -0.23809173
H     -3.33454253    -2.31233863    -1.31974970
      15
Molecule       6355 -1484.99362830   COC(=O)CC(N)=O
C      0.28753472     1.47174727    -0.13250024
O     -0.18305592     0.22609043    -0.67130000
C      0.75693855    -0.70304426    -0.88974739
O      1.93384559    -0.52192923    -0.66391358
C      0.14919008    -1.98324225    -1.42107805
C      0.92269970    -2.69557074    -2.54748737
N      2.27312005    -2.68794337    -2.41461399
O      0.32378143    -3.26665752    -3.43590661
H      1.00736201     1.93421514    -0.81166360
H     -0.59749999     2.09809647    -0.02600309
H      0.76636160     1.31379240     0.83679692
H      0.09636748    -2.68216520    -0.57602230
H     -0.86733217    -1.81242429    -1.77089661
H      2.70441254    -2.05479754    -1.75552642
H      2.81482941    -3.08814165    -3.16327382
      16
Molecule       6356 -1534.80532995   COC(=O)NC(C)=N
C     -0.17368639     1.28406113     0.14590310
O      0.02666939    -0.10910267    -0.10497866
C      0.67971281    -0.38108561    -1.26987599
O      1.06863836     0.44692457    -2.04456079
N      0.79132146    -1.75910172    -1.36014250
C      1.38218554    -2.52527945    -2.37107520
C      1.28457889    -4.00813461    -2.06980545
N      1.91692684    -1.98688268    -3.38884078
H      0.78301160     1.80903894     0.20835470
H     -0.77151613     1.73963570    -0.64769962
H     -0.70085929     1.33971856     1.09873574
H      0.38715092    -2.25644872    -0.58329371
H      0.23832328    -4.32111399    -1.97650597
H      1.74912283    -4.58922673    -2.86736438
H      1.78690683    -4.25024525    -1.12620956
H      2.28816853    -2.70928071    -4.00394348
      15
Molecule       6357 -1484.91142456   COC(=O)NC(C)=O
C     -0.12926111     1.29491946     0.15911192
O      0.00824863    -0.11041926    -0.07984502
C      0.69539012    -0.42338940    -1.20759235
O      1.16698229     0.36984703    -1.97152565
N      0.73943946    -1.81214434    -1.29430325
C      1.34921156    -2.57689374    -2.29767500
C      1.19438306    -4.07103245    -2.05880869
O      1.92892445    -2.10506104    -3.24008622
H      0.85090253     1.76616459     0.26558826
H     -0.66372279     1.77599874    -0.66368852
H     -0.69701359     1.38163455     1.08553018
H      0.27664260    -2.29885080    -0.54206338
H      0.13681122    -4.35401550    -2.02545837
H      1.68563283    -4.60446476    -2.87128530
H      1.64834983    -4.36318873    -1.10578848
      14
Molecule       6359 -1374.53941156   COC(=O)NC(N)=O
C      0.15320866     1.32082550     0.00746685
O     -0.05969400    -0.09211962     0.09462376
C     -1.35813699    -0.47186079    -0.02574631
O     -2.28236286     0.27354710    -0.18689245
N     -1.39110714    -1.85759277     0.05029741
C     -2.54850250    -2.65225514     0.12951661
N     -2.23463666    -4.00261571     0.08617154
O     -3.66596629    -2.22761187     0.27133725
H      1.22843572     1.46345056     0.11657620
H     -0.18739910     1.70474887    -0.95738897
H     -0.38403311     1.84252245     0.80324875
H     -0.49506544    -2.29882844     0.18714508
H     -1.44749642    -4.29758711    -0.47172194
H     -3.05181298    -4.58720230    -0.00489302
      15
Molecule       6361 -1466.71867003   NC(=O)CC(=O)CO
N      0.33267279     0.60332929    -0.31632257
C     -0.66055034     0.38500756     0.58536420
O     -0.77233295     0.97195429     1.64208484
C     -1.71721760    -0.64085600     0.13281426
C     -1.17032157    -1.94014806    -0.44613026
O     -0.28971886    -1.97062950    -1.27497225
C     -1.82223428    -3.20258165     0.09268885
O     -1.30483004    -4.32766456    -0.55863659
H      1.09971156     1.18572620    -0.01962072
H      0.48030524    -0.07833335    -1.04900627
H     -2.37792417    -0.81969308     0.98250930
H     -2.31387226    -0.17162187    -0.66057814
H     -1.64138175    -3.20984203     1.18302660
H     -2.91405843    -3.09017124    -0.03459204
H     -1.71704479    -5.11015441    -0.18116349
      15
Molecule       6362 -1420.59735157   NC(=O)NC(=N)CO
N      0.17425587     1.20893159    -0.06398688
C     -0.34771718    -0.00009929     0.35429062
O     -0.61105566    -0.23469854     1.51798628
N     -0.49222776    -0.91425423    -0.67728955
C     -0.95122438    -2.23219430    -0.60838297
N     -0.88268243    -2.91889221    -1.67700019
C     -1.50905663    -2.74205289     0.71867480
O     -2.04912800    -4.04172685     0.57276448
H      0.11843942     1.93147187     0.63636386
H      0.02255984     1.51695017    -1.01141824
H     -0.11872655    -0.68887537    -1.58904286
H     -1.23224392    -3.85708653    -1.47819941
H     -0.70349054    -2.80359390     1.45410381
H     -2.23348874    -2.02808467     1.12311541
H     -2.91748388    -3.95935762     0.16565279
      14
Molecule       6363 -1364.50930021   NC(=O)NC(=O)CO
N     -0.15769562     1.32667958    -0.03999379
C      0.13656274    -0.02185164     0.06630673
O      1.24301189    -0.46160642     0.23351479
N     -1.03930559    -0.80938660     0.02417452
C     -1.10850780    -2.18834655    -0.05533665
O     -0.17201010    -2.92876574    -0.24482980
C     -2.52276012    -2.75989545     0.10479751
O     -2.49936579    -4.14215691    -0.06302740
H      0.66591635     1.90154392    -0.13666008
H     -0.93693074     1.61164521    -0.61374923
H     -1.91457272    -0.32660171     0.16578335
H     -2.89895974    -2.47968438     1.10357017
H     -3.18858756    -2.28240588    -0.63297968
H     -1.56032121    -4.36123417    -0.18860733
      15
Molecule       6364 -1428.50083333   NCC(=O)NC(N)=O
N      0.34085981     1.37132016    -0.04167469
C     -0.01143477    -0.02248989     0.14023671
C     -1.50326866    -0.34426731    -0.07488341
O     -2.32165579     0.50654923    -0.31371489
N     -1.78184590    -1.70728793     0.02828897
C     -3.05567050    -2.31445906     0.05008509
N     -2.95737559    -3.69767684    -0.01146752
O     -4.09625192    -1.72179729     0.16786236
H      0.08567672     1.65266814    -0.98477569
H     -0.25559044     1.93549738     0.55839832
H      0.58733204    -0.64279108    -0.54039091
H      0.26148962    -0.33827624     1.15664469
H     -0.99386261    -2.31121133     0.21033897
H     -2.21639230    -4.10316925    -0.56342153
H     -3.85439068    -4.14468527    -0.13005382
      20
Molecule       6365 -1877.04836684   CC(C)CC(=O)CO
C      0.22992477     1.68954547     0.04409232
C      0.02160469     0.16926697     0.01389869
C      0.61468208    -0.44763944    -1.25849821
C      0.61209282    -0.50064539     1.26493209
C     -0.11348100    -0.18206910     2.55647439
O     -1.26420982     0.20333718     2.59832229
C      0.64001665    -0.38156007     3.86588361
O     -0.18594378    -0.16795935     4.96966287
H      1.29803607     1.94006792     0.04478500
H     -0.21846921     2.16065268    -0.83627878
H     -0.22752105     2.13773447     0.93026294
H     -1.05723597    -0.02377143     0.02799684
H      1.69974087    -0.29453271    -1.30423714
H      0.42791953    -1.52577538    -1.30789501
H      0.17938320     0.00910886    -2.15295222
H      0.57139360    -1.59566241     1.16090593
H      1.67776932    -0.25971233     1.37949150
H      1.06772591    -1.39734890     3.87732117
H      1.50024558     0.31136269     3.85992492
H     -1.03018444     0.13003978     4.59317580
      19
Molecule       6366 -1771.86773968   CC(C)NC(=O)CO
C     -0.03798985     1.35715676    -0.23128692
C      0.04263888    -0.12528801     0.14706289
C      0.77067103    -0.34376695     1.47829520
N     -1.29609498    -0.71557838     0.18579357
C     -1.67896047    -1.77466976    -0.56368607
O     -0.95397104    -2.35356257    -1.36201794
C     -3.12546524    -2.25289646    -0.37887310
O     -3.37206148    -3.34512794    -1.21183062
H      0.96416031     1.79115707    -0.29760980
H     -0.53527479     1.48801719    -1.19609790
H     -0.59607636     1.92661511     0.52200729
H      0.56436854    -0.67306209    -0.64154273
H      0.83972364    -1.40907911     1.71403460
H      1.78455262     0.06568739     1.43394722
H      0.24572869     0.15614401     2.30123584
H     -1.96862441    -0.31588085     0.82351666
H     -3.28151722    -2.51636478     0.68009024
H     -3.80774926    -1.41692529    -0.60448458
H     -2.52973223    -3.48135259    -1.68014552
      19
Molecule       6367 -1771.96688617   CC(C)OC(=O)CN
C     -0.13295669     1.50170245     0.00381329
C      0.01338200    -0.01236664     0.02402432
C      0.68369661    -0.54274496     1.28672818
O     -1.33593073    -0.54906466    -0.07305135
C     -1.47721580    -1.77388355    -0.60856068
O     -0.56872173    -2.45985185    -1.01030186
C     -2.94930234    -2.18192044    -0.64690083
N     -3.21282496    -3.49778185    -1.20125151
H      0.85279686     1.97446388     0.04447464
H     -0.63661115     1.83152300    -0.90875303
H     -0.71604844     1.84727454     0.86319326
H      0.56435809    -0.35963557    -0.85453590
H      0.11011287    -0.26020959     2.17531383
H      0.76783166    -1.63088750     1.24747391
H      1.69089197    -0.12471360     1.38022846
H     -3.34201058    -2.12054618     0.37479815
H     -3.49412230    -1.42004334    -1.21679286
H     -2.81908600    -3.54467704    -2.13728002
H     -2.68977465    -4.18911665    -0.67037886
      18
Molecule       6368 -1707.52982133   CC(C)OC(=O)CO
C     -0.06638894     1.50710696     0.08196924
C     -0.00267786    -0.01452120     0.02412635
C      0.80034580    -0.54844892    -1.15148490
O      0.66026727    -0.51764611     1.22413188
C     -0.08356520    -0.67093409     2.31915486
O     -1.26656345    -0.42814967     2.40875438
C      0.72046659    -1.20624819     3.49236784
O     -0.09153800    -1.35659242     4.62156885
H      0.93956953     1.93286746     0.15090795
H     -0.54254117     1.89411501    -0.82415088
H     -0.65284729     1.83585063     0.94261628
H     -1.01572351    -0.42569494     0.02061648
H      1.82639060    -0.16876010    -1.12583057
H      0.83571291    -1.64087619    -1.13494701
H      0.33959773    -0.23197695    -2.09171824
H      1.17325704    -2.16275987     3.19080074
H      1.55194684    -0.51156751     3.68429100
H     -0.97636146    -1.07798585     4.34117591
      18
Molecule       6369 -1690.80041889   CC(O)CC(=O)CO
C      0.28113112     1.36745008     0.18706864
C      0.03073063    -0.13712904     0.24387847
O      0.03060074    -0.61978787     1.58389786
C     -1.27136727    -0.53936979    -0.48676674
C     -1.40627696    -2.04800988    -0.54258861
O     -0.76313590    -2.72341467    -1.31969875
C     -2.33951823    -2.72700743     0.44189174
O     -2.34363791    -4.11197653     0.27910184
H      1.19829857     1.61439011     0.72863034
H      0.38204029     1.71501529    -0.84546489
H     -0.54909021     1.92010493     0.64545992
H      0.85875703    -0.66506335    -0.24163970
H     -0.54582789    -0.04952028     2.10514714
H     -2.13042230    -0.08630697     0.02341427
H     -1.24028112    -0.16344620    -1.51429361
H     -2.00278431    -2.42794172     1.44948551
H     -3.35072902    -2.30542340     0.31076186
H     -1.69329918    -4.28131282    -0.42184949
      22
Molecule       6370 -2064.01418562   CCC(=O)CC(C)C
C     -0.08117318     1.59519651    -0.07688845
C     -0.13172317     0.09597270     0.20607406
C      0.75412263    -0.33927218     1.36783309
O      1.32059737     0.46579539     2.07324870
C      0.89847736    -1.84399329     1.57267802
C      1.52556997    -2.25760338     2.91118606
C      0.57908895    -1.97101261     4.08514073
C      1.94151885    -3.73361228     2.88251846
H      0.92976129     1.90754242    -0.35250958
H     -0.75835839     1.85898547    -0.89405704
H     -0.36508961     2.16638545     0.81008577
H     -1.15613228    -0.22423401     0.44577270
H      0.14596568    -0.49156451    -0.67946471
H     -0.08138810    -2.32136267     1.43104282
H      1.51509749    -2.20724363     0.73628906
H      2.42265980    -1.64242871     3.04747726
H     -0.34726534    -2.55219880     3.99357194
H      1.04511925    -2.24309032     5.03784849
H      0.31741060    -0.91102459     4.13135789
H      2.65382734    -3.93532561     2.07501222
H      2.41355253    -4.02619561     3.82611687
H      1.07371424    -4.38730622     2.73131518
      20
Molecule       6371 -1881.26648549   CCC(=O)CC(C)O
C      0.08444720     1.53666474     0.03130886
C     -0.10610649     0.03675633    -0.17827807
C     -1.50856274    -0.45819987     0.13297714
O     -2.41332040     0.31633915     0.38030535
C     -1.72021460    -1.96551220     0.12973851
C     -3.19042043    -2.38368171    -0.05097826
C     -3.34989859    -3.89868799    -0.07284319
O     -3.99227607    -1.88706736     1.00397169
H      1.10095588     1.83743846    -0.23631852
H     -0.61979779     2.10659907    -0.57919197
H     -0.09298210     1.81184106     1.07440984
H      0.10875493    -0.24748309    -1.21876066
H      0.60122981    -0.55066387     0.42298782
H     -1.08122672    -2.42173690    -0.63633261
H     -1.35843665    -2.34321279     1.09759338
H     -3.53768977    -1.97772707    -1.01719457
H     -2.78833975    -4.34472006    -0.89956740
H     -2.99459383    -4.33266972     0.86749692
H     -4.40561334    -4.15790539    -0.18766330
H     -3.85652553    -0.92872538     1.00141310
      21
Molecule       6372 -1958.43948251   CCC(=O)NC(C)C
C      0.13127654     1.49461438     0.20758155
C     -0.00417200    -0.02186577     0.06387060
C     -1.46405554    -0.45702379    -0.07154069
O     -2.30653196     0.24889995    -0.60028116
N     -1.74078017    -1.69856620     0.42484002
C     -3.05181245    -2.33304216     0.32381946
C     -3.02810758    -3.49099310    -0.68209055
C     -3.53643824    -2.78183466     1.70633596
H      1.18146202     1.79756470     0.17240927
H     -0.41152310     1.99350918    -0.59753937
H     -0.29193038     1.84003121     1.15572862
H      0.51387952    -0.35696281    -0.84471853
H      0.47528771    -0.54242441     0.90140355
H     -0.98839180    -2.23279635     0.83057310
H     -3.70977030    -1.54642037    -0.05446276
H     -2.34067026    -4.28155964    -0.35733791
H     -4.02289372    -3.93647956    -0.78340727
H     -2.70618369    -3.14180907    -1.66691772
H     -4.53698079    -3.22028453     1.64095452
H     -2.87002479    -3.54294356     2.13109623
H     -3.57438618    -1.93714081     2.39957257
      20
Molecule       6373 -1895.64460995   CCC(=O)OC(C)C
C     -0.08710258     1.46363613     0.13107581
C      0.01048805    -0.04225679    -0.09906616
C      0.77970919    -0.39775477    -1.35687724
O      1.27272951     0.39801889    -2.11870512
O      0.83734627    -1.73545504    -1.51486720
C      1.54062783    -2.23662706    -2.68346977
C      3.03678001    -2.29777714    -2.39349106
C      0.92755904    -3.59410079    -2.99438947
H      0.90598866     1.91088922     0.22159997
H     -0.59031664     1.95567239    -0.70501324
H     -0.64730461     1.67574579     1.04598689
H      0.50004916    -0.54697540     0.74232525
H     -0.98150838    -0.50320781    -0.17473095
H      1.35743073    -1.53367345    -3.50099047
H      3.57131523    -2.69791614    -3.26078732
H      3.42652607    -1.29972037    -2.18237686
H      3.23667084    -2.94838653    -1.53597487
H     -0.14680786    -3.50298029    -3.17537714
H      1.39340807    -4.02098603    -3.88751853
H      1.07876685    -4.28876227    -2.16211192
      19
Molecule       6374 -1743.73209762   CN(C)CC(=O)CO
C      0.58183522     0.74098403    -0.62734677
N     -0.29968114    -0.23310063     0.00431555
C      0.26968041    -0.74167891     1.24433495
C     -1.64347668     0.29290920     0.18122902
C     -2.45026558     0.32416939    -1.11040328
O     -3.27469096     1.18599472    -1.33079420
C     -2.26634413    -0.80694965    -2.11214307
O     -3.14718552    -0.67090487    -3.18833286
H      1.55233767     0.28045485    -0.83395191
H      0.15766874     1.07581720    -1.57903501
H      0.75062548     1.63566444     0.00046497
H      0.40337944     0.03907348     2.01618781
H     -0.37466818    -1.52333242     1.65785698
H      1.25015774    -1.18276413     1.04066779
H     -2.19257943    -0.37664486     0.85725209
H     -1.67938745     1.30022822     0.63257727
H     -1.21875209    -0.82009134    -2.44561127
H     -2.41786465    -1.76030482    -1.57832186
H     -3.65996635     0.13009839    -2.99355920
      21
Molecule       6375 -1955.55921405   CNC(=O)CC(C)C
C     -0.01258152     1.46349682     0.30691614
N     -0.17829088     0.02382571     0.33323820
C     -1.28613372    -0.60075378    -0.16438550
O     -2.22766839     0.00791440    -0.64510775
C     -1.24762911    -2.12690886    -0.10225126
C     -2.63005651    -2.74380571     0.16622721
C     -2.60471996    -4.25941302    -0.06305855
C     -3.13178764    -2.40168256     1.57507711
H      0.85227752     1.75804036    -0.29865338
H     -0.91669053     1.88306726    -0.13568298
H      0.11361209     1.86945135     1.31688279
H      0.55831289    -0.54154124     0.72040237
H     -0.87639526    -2.47289003    -1.07620743
H     -0.52257712    -2.46985077     0.64788066
H     -3.31615513    -2.28705310    -0.55570289
H     -1.91146920    -4.75504330     0.62793402
H     -3.59603386    -4.69584248     0.09721293
H     -2.29083892    -4.50701937    -1.08289127
H     -3.19494576    -1.31942031     1.71952848
H     -4.12887957    -2.81986086     1.74664328
H     -2.46434475    -2.81315681     2.34285485
      19
Molecule       6376 -1771.53013958   CNC(=O)CC(C)O
C     -0.56051670     1.33003815     0.59062431
N     -0.93244518    -0.06657896     0.49803085
C     -0.91521341    -0.74803793    -0.67909817
O     -0.57801249    -0.25688179    -1.74395298
C     -1.32733207    -2.22333315    -0.58790369
C     -2.45975086    -2.57765399     0.38803713
C     -2.94002304    -4.01635421     0.21249009
O     -2.08376586    -2.33575561     1.75470298
H      0.30405921     1.47124031     1.24983685
H     -0.30072561     1.66921188    -0.41281299
H     -1.38831863     1.93879926     0.97209416
H     -1.23995606    -0.56925523     1.31986777
H     -1.60504606    -2.51594397    -1.60358204
H     -0.43620568    -2.81328325    -0.32782580
H     -3.30096747    -1.89483832     0.22334463
H     -2.11300992    -4.72349570     0.35435725
H     -3.71971787    -4.24711753     0.94330462
H     -3.34384665    -4.17626182    -0.79163193
H     -1.40550058    -2.98069779     1.98814593
      20
Molecule       6377 -1843.18293581   CNC(=O)NC(C)C
C      0.04146553     1.44143738    -0.01707979
N     -0.03612405    -0.00472219     0.08247613
C     -1.26773404    -0.63060493     0.01246172
O     -2.32616052    -0.02416160     0.04899087
N     -1.18912281    -2.00645660    -0.10429361
C     -2.39706493    -2.82045634     0.04078966
C     -2.17990317    -4.16929302    -0.64694200
C     -2.81853120    -2.97682863     1.50839833
H      0.90955346     1.80756926     0.53880425
H      0.11204186     1.79575596    -1.05458971
H     -0.86773200     1.85466567     0.41978141
H      0.75526912    -0.52182124    -0.26746304
H     -0.33378047    -2.43973561     0.21373286
H     -3.18142788    -2.26714534    -0.48244163
H     -1.37783188    -4.73752860    -0.15878425
H     -3.08811491    -4.77679124    -0.59589657
H     -1.91003259    -4.03460048    -1.69801901
H     -3.74671268    -3.55253301     1.58742720
H     -2.04725126    -3.50226104     2.08465657
H     -2.98382550    -1.99479311     1.95760515
      19
Molecule       6378 -1782.64835236   CNC(=O)OC(C)C
C     -0.12402276     1.38132069     0.08202958
N     -0.04816740    -0.04519162    -0.14191575
C      0.66729380    -0.58730749    -1.16387312
O      1.31258363     0.03541957    -1.98125086
O      0.54750078    -1.93959866    -1.13297925
C      1.27113927    -2.67044361    -2.15283508
C      2.72577918    -2.84917959    -1.72931077
C      0.52835837    -3.98660194    -2.33333826
H      0.49942532     1.86397472    -0.67145594
H     -1.15063998     1.75294851    -0.01822732
H      0.24867905     1.65164479     1.07676355
H     -0.54606786    -0.68115498     0.45751488
H      1.23214497    -2.07769904    -3.07101189
H      3.27198212    -3.41891605    -2.48787545
H      3.20908242    -1.87646136    -1.61706968
H      2.78743728    -3.39197395    -0.78032468
H     -0.51149117    -3.80938398    -2.62094701
H      1.00668072    -4.58409482    -3.11499080
H      0.53500739    -4.56716498    -1.40519173
      20
Molecule       6379 -1889.81755702   COC(=O)CC(C)C
C     -0.15996984     1.37421015    -0.04912504
O     -0.10207288    -0.04728721     0.12035200
C      0.71587168    -0.47893578     1.10366039
O      1.34935987     0.26480077     1.81133960
C      0.73824348    -1.99345999     1.15819080
C      1.33955467    -2.55931399     2.45263734
C      0.44114676    -2.26975407     3.66292027
C      1.60530172    -4.06261051     2.30597579
H      0.82820964     1.77648211    -0.28677310
H     -0.85096507     1.54729505    -0.87432383
H     -0.52322641     1.85733013     0.86155444
H     -0.27954172    -2.36513319     0.99224607
H      1.32050130    -2.32783176     0.28882212
H      2.29587419    -2.04800896     2.61394327
H      0.28479862    -1.19559901     3.79063246
H     -0.53861455    -2.75014231     3.54808031
H      0.89141332    -2.65480584     4.58359137
H      2.28261608    -4.27178826     1.47087342
H      2.05828872    -4.47005180     3.21537745
H      0.67412727    -4.61323545     2.12534569
      18
Molecule       6380 -1706.97133790   COC(=O)CC(C)O
C      0.08984947     1.37102605     0.09715612
O      0.21090812    -0.05690531     0.00778514
C      0.51115710    -0.53958334    -1.20734449
O      0.69724623     0.17171461    -2.17192958
C      0.56990268    -2.05089636    -1.21557023
C      1.45275911    -2.59763324    -2.35333673
C      1.51435328    -4.11944481    -2.32977690
O      0.94957784    -2.21155394    -3.61748678
H      1.03271866     1.85349554    -0.17099424
H     -0.69406204     1.73295119    -0.57240698
H     -0.16579618     1.58040361     1.13551657
H      0.90707651    -2.40090713    -0.23569384
H     -0.45540713    -2.41858215    -1.35470424
H      2.47243279    -2.19966349    -2.20988536
H      2.13229634    -4.47682186    -3.15742744
H      1.94199498    -4.48381002    -1.39070761
H      0.51160373    -4.54297129    -2.44730647
H      0.88112211    -1.24630428    -3.59160332
      19
Molecule       6381 -1755.78027942   COC(=O)CN(C)C
C      0.07085407     1.35614244     0.21091454
O     -0.08320505    -0.06110066     0.06894489
C     -1.35482032    -0.51192544     0.11992265
O     -2.31040998     0.20255721     0.27434118
C     -1.35553226    -2.02524151    -0.05108136
N     -2.66688903    -2.62512898     0.05577453
C     -3.53306139    -2.30131847    -1.07027432
C     -2.57936409    -4.06092688     0.26696776
H      1.14226050     1.54652165     0.14709115
H     -0.45948740     1.88396627    -0.58589572
H     -0.32090156     1.69260533     1.17417537
H     -0.84026705    -2.24775143    -1.00804275
H     -0.70724621    -2.43070960     0.73369438
H     -3.14864846    -2.69551327    -2.03174951
H     -4.52274956    -2.73597622    -0.90110219
H     -3.64484553    -1.21956425    -1.15006926
H     -1.98768766    -4.27381138     1.16321676
H     -3.58367755    -4.46772589     0.41952427
H     -2.12070984    -4.60432518    -0.58237771
      19
Molecule       6382 -1779.90613598   COC(=O)NC(C)C
C     -0.06485676     1.34888408    -0.04833638
O      0.00311188    -0.07370586     0.05759878
C      0.71224073    -0.52676173     1.12638788
O      1.24559547     0.19067876     1.94525018
N      0.74409131    -1.88600053     1.12002649
C      1.30191894    -2.64982501     2.23232993
C      0.28636103    -2.82372420     3.37003371
C      1.82794926    -3.98918907     1.71382195
H      0.93290685     1.78092876    -0.16286909
H     -0.66781614     1.55088025    -0.93449526
H     -0.53393960     1.78545383     0.83741450
H      0.15753431    -2.35553582     0.44830487
H      2.13798677    -2.05184855     2.60662543
H     -0.05693896    -1.84767378     3.72226524
H     -0.58404127    -3.39908614     3.03412120
H      0.73787611    -3.35415956     4.21477060
H      2.57364850    -3.84086131     0.92791082
H      2.28787761    -4.55956889     2.52558744
H      1.01397872    -4.59958512     1.30315063
      21
Molecule       6383 -1936.46096336   COC(C)=NC(C)C
C      0.07546929     1.39521224    -0.00276185
O      0.02001314    -0.02866203    -0.03737344
C      0.59386966    -0.62529411    -1.11073372
C      0.45354716    -2.12831294    -1.00274732
N      1.14108520     0.06968603    -2.01585540
C      1.76236199    -0.55199602    -3.17574383
C      1.04718414    -0.06043311    -4.44136621
C      3.25031871    -0.17726686    -3.19870066
H      1.11141015     1.74647266    -0.00164063
H     -0.42886445     1.82761439    -0.87178751
H     -0.42983211     1.68798328     0.91909004
H     -0.07695367    -2.38444730    -0.08578526
H     -0.10081352    -2.53048830    -1.85545330
H      1.43455204    -2.61166311    -0.98987153
H      1.68969010    -1.65081859    -3.15019015
H      1.09965763     1.03103760    -4.50482721
H      1.50797030    -0.48521012    -5.33927497
H     -0.00909915    -0.34614666    -4.42869692
H      3.75947873    -0.54592967    -2.30295245
H      3.74615153    -0.60400548    -4.07678983
H      3.36521203     0.91088863    -3.22708486
      18
Molecule       6384 -1689.07414034   CC(=O)CC(O)CO
C      0.26301107     0.78929205     0.88599346
C      0.03823127    -0.00095375    -0.38578310
O      0.84554298    -0.03317409    -1.28488703
C     -1.25391934    -0.81580546    -0.47697659
C     -1.04476411    -2.24942940     0.03849394
O     -0.75802388    -2.28758413     1.44288602
C     -2.23734667    -3.16352809    -0.25109718
O     -2.01836250    -4.45726759     0.26222317
H      1.22336101     1.30421637     0.84549597
H     -0.54348184     1.51695417     1.03341608
H      0.23944028     0.10042981     1.73763212
H     -2.06789165    -0.34146760     0.08623172
H     -1.54188108    -0.86024245    -1.53166583
H     -0.15416133    -2.67642788    -0.43466126
H     -1.50874425    -1.89345739     1.90495068
H     -3.15111049    -2.70550858     0.17429811
H     -2.39227586    -3.25647844    -1.33125197
H     -1.59270283    -4.33010460     1.11999420
      20
Molecule       6386 -1874.19884634   CC(CO)CC(C)=O
C      0.15741296     1.68485221    -0.16209054
C      0.05344045     0.15816323    -0.05309406
C      0.71567962    -0.53203537    -1.24592551
O      0.05659000    -0.11055470    -2.43012355
C      0.65336239    -0.36327768     1.25730388
C     -0.17082287    -0.04449785     2.50175609
C      0.51711363    -0.28789432     3.83428312
O     -1.30743568     0.36401413     2.43782742
H      1.20471953     2.00993751    -0.10998166
H     -0.25150463     2.02507450    -1.11559987
H     -0.39389143     2.17086256     0.64627526
H     -1.00811349    -0.11411044    -0.06421429
H      1.78856827    -0.27453732    -1.27576173
H      0.64552522    -1.62586631    -1.12479274
H      0.52013105    -0.48526968    -3.18419211
H      0.75092432    -1.46003115     1.23169599
H      1.67629653     0.01044303     1.40465921
H      0.98884398    -1.27600839     3.86017868
H      1.31702510     0.44908318     3.97379242
H     -0.20286492    -0.19407542     4.64808766
      19
Molecule       6387 -1768.90024740   CC(CO)CC(N)=O
C      0.29494447     1.65246046    -0.08584942
C      0.03650731     0.14161604    -0.04748278
C      0.60912263    -0.55707604    -1.28021675
O     -0.01431246    -0.01219944    -2.43316863
C      0.59147486    -0.50223586     1.22993814
C     -0.18599015    -0.08673483     2.47987893
N      0.54327652    -0.07977453     3.63429329
O     -1.37175689     0.18143124     2.46205896
H      1.36977985     1.86913118    -0.03073890
H     -0.08565101     2.07788895    -1.01650751
H     -0.19921023     2.15211883     0.75158646
H     -1.04667545    -0.02225129    -0.04590566
H      1.70310418    -0.41308079    -1.31592925
H      0.42441367    -1.64166579    -1.20755716
H      0.38980458    -0.40731280    -3.21064018
H      0.51297753    -1.59645018     1.16428550
H      1.65890344    -0.27479491     1.34889908
H      1.53477797    -0.23811498     3.64791198
H      0.07929137     0.17710429     4.49008624
      19
Molecule       6388 -1770.51169172   CC(CO)NC(C)=O
C      0.05559329     1.66787319     0.00328409
C      0.00268872     0.13393057     0.02736196
C      0.69079898    -0.45388406     1.25753042
O     -0.07072417    -0.06910179     2.39951499
N     -1.36630762    -0.36145672    -0.01481582
C     -2.00244662    -0.66919544    -1.17960481
C     -3.45164149    -1.10975425    -1.03011438
O     -1.45755856    -0.59625151    -2.26854624
H      1.09307655     2.01766900    -0.02607789
H     -0.45724197     2.04293806    -0.88554738
H     -0.42189251     2.08626325     0.89341635
H      0.49646223    -0.25360958    -0.86826660
H      0.73211654    -1.54877253     1.16517087
H      1.72110008    -0.07354952     1.31926289
H      0.30246671    -0.49623306     3.17533110
H     -1.85891629    -0.39008229     0.86331177
H     -3.75566249    -1.27503628     0.00683420
H     -4.09992062    -0.34571415    -1.46948252
H     -3.59881284    -2.02947823    -1.60085675
      18
Molecule       6389 -1659.32140637   CC(CO)NC(N)=O
C      0.01196209     1.57162800     0.05421031
C     -0.02759753     0.03761320     0.00409006
C     -1.45271161    -0.50891719    -0.00496847
O     -2.06055016    -0.10410413    -1.22942023
N      0.66526729    -0.50288203    -1.16022623
C      2.03758564    -0.54828528    -1.19565261
N      2.56130584    -0.88140298    -2.44280381
O      2.74433597    -0.30595440    -0.23262295
H      1.04970422     1.91150437     0.04973521
H     -0.51248497     2.00102573    -0.80384029
H     -0.46713822     1.94009209     0.96773680
H      0.48676449    -0.35692777     0.88502339
H     -1.42401968    -1.60519262     0.07367682
H     -2.00215834    -0.11301295     0.86177837
H     -2.93426138    -0.50054800    -1.28338808
H      0.15554546    -0.42596025    -2.02762539
H      2.01011566    -1.49213709    -3.02764057
H      3.53430095    -1.14254067    -2.38698624
      18
Molecule       6390 -1706.92929477   CC(CO)OC(C)=O
C     -0.05398259     1.56541097     0.01004268
C     -0.01457016     0.04399573     0.07334750
C     -1.39505730    -0.60779637     0.05315352
O     -2.13560325    -0.27625606    -1.10596598
O      0.65587222    -0.48238504    -1.10669127
C      2.00559054    -0.55745312    -1.07310702
C      2.53864823    -1.11544507    -2.37124344
O      2.67394429    -0.22249286    -0.12878345
H      0.95831052     1.97173053    -0.03754763
H     -0.62562526     1.89444559    -0.86079340
H     -0.53932890     1.96029004     0.90819239
H      0.54376665    -0.28721961     0.95360915
H     -1.27739490    -1.69741642     0.15680462
H     -1.97474323    -0.25072791     0.91058825
H     -1.59668813    -0.54396392    -1.85883969
H      2.25321043    -0.46487619    -3.20300868
H      3.62382718    -1.18986809    -2.31504998
H      2.10528177    -2.10068919    -2.56470136
      17
Molecule       6391 -1597.36112140   CC(CO)OC(N)=O
C      0.02729134     1.54173970     0.06909973
C     -0.03272637     0.01966266     0.05998021
C     -1.45112460    -0.53979794    -0.01142578
O     -2.15065851    -0.10859101    -1.16440959
O      0.62766489    -0.49326774    -1.12769818
C      1.97074176    -0.67268029    -1.04065998
N      2.44836439    -1.18209479    -2.21539993
O      2.63787261    -0.44818279    -0.05822603
H      1.06583007     1.87899870     0.06086399
H     -0.50080953     1.94879439    -0.79641655
H     -0.45082094     1.92697812     0.97532413
H      0.48452094    -0.38672703     0.93349983
H     -1.40504624    -1.63815437     0.04208210
H     -2.02172312    -0.18534705     0.85305551
H     -1.62071839    -0.38228210    -1.92116208
H      1.87610264    -1.12691098    -3.04034521
H      3.44687783    -1.16528726    -2.33143866
      22
Molecule       6392 -2062.60668188   CCC(C)CC(C)=O
C      0.08207692     1.55381762     0.00472648
C     -0.05355425     0.02787411     0.00647732
C     -1.49723011    -0.48908360    -0.13526750
C     -2.13914144    -0.08384823    -1.47064223
C     -1.53763669    -2.01279117     0.04635160
C     -2.92398171    -2.59397885     0.30523758
C     -3.03721007    -4.10734635     0.22723141
O     -3.87853661    -1.89939955     0.57207041
H      1.11941971     1.85289867     0.18510610
H     -0.22309331     1.99214228    -0.95009061
H     -0.53522484     2.00505884     0.78971134
H      0.56311624    -0.39532251    -0.79928010
H      0.36636956    -0.36196799     0.94321119
H     -2.10048398    -0.05459500     0.67186618
H     -1.56239484    -0.47767481    -2.31736933
H     -3.15989991    -0.46704353    -1.54182697
H     -2.18880224     1.00281285    -1.58063434
H     -1.09258433    -2.52711106    -0.81727845
H     -0.91725930    -2.31384395     0.90453530
H     -2.24646791    -4.59233993     0.80952535
H     -4.01662751    -4.42691301     0.58529266
H     -2.90941453    -4.43195243    -0.81234724
      21
Molecule       6393 -1957.39969932   CCC(C)CC(N)=O
C     -0.09455290     1.58117461    -0.03382104
C      0.08071399     0.06047070     0.02958752
C      0.63870587    -0.46575763     1.36424091
C     -0.29292255    -0.17965164     2.55045052
C      0.94070811    -1.96860734     1.25852622
C      1.79169885    -2.49348646     2.41500195
N      1.63019050    -3.82226801     2.68981991
O      2.56872298    -1.79562956     3.03872489
H      0.84708426     2.09551275     0.18874053
H     -0.41678275     1.89505178    -1.03172119
H     -0.84406557     1.93799601     0.67884162
H     -0.88224609    -0.42757904    -0.17881954
H      0.75703074    -0.25029152    -0.77764554
H      1.59664057     0.03058417     1.56187381
H      0.13886632    -0.55836517     3.48055805
H     -0.46053529     0.89286493     2.68045570
H     -1.27170971    -0.65477229     2.40579143
H      0.01013108    -2.54616956     1.17985672
H      1.50548583    -2.16913948     0.33747293
H      1.04279179    -4.41748905     2.13328628
H      2.23703835    -4.24332708     3.37421055
      21
Molecule       6394 -1958.00148090   CCC(C)NC(C)=O
C      0.01563815     1.61294049     0.34477315
C      0.01776548     0.10251147     0.10081338
C      0.77865624    -0.70293044     1.16752972
C      0.63416138    -2.21453256     0.95236150
N      2.18703779    -0.32033267     1.20993348
C      2.81432963     0.12122271     2.34106019
C      4.30078527     0.41071472     2.18348413
O      2.24015363     0.27352657     3.40485617
H      1.03417278     2.01179007     0.36316895
H     -0.53743469     2.13714107    -0.44047719
H     -0.45054021     1.85619249     1.30518000
H     -1.01345258    -0.26936823     0.06824313
H      0.44769551    -0.11755144    -0.88735895
H      0.39363674    -0.44294393     2.15797376
H      1.16023696    -2.76886385     1.73430253
H     -0.41957129    -2.50999968     0.97082078
H      1.04723709    -2.51722108    -0.01770445
H      2.73623684    -0.45684248     0.37614197
H      4.65942305     0.34055568     1.15297819
H      4.50368668     1.41366992     2.56620272
H      4.86409427    -0.29402918     2.80194665
      20
Molecule       6395 -1846.88963425   CCC(C)NC(N)=O
C     -0.07668954     1.56362024     0.00397982
C      0.00871690     0.03566204     0.00451801
C      0.76043932    -0.54869252     1.20896842
C      0.66613943    -2.07915412     1.26323273
N      2.15116876    -0.09313221     1.19764074
C      2.85921636     0.01926723     2.37534240
N      4.22282369     0.24060323     2.19054758
O      2.35623466    -0.07925098     3.47952197
H      0.92000730     2.01368080     0.01762620
H     -0.60394185     1.92904868    -0.88246904
H     -0.61404924     1.92672699     0.88669301
H     -1.00039949    -0.39268756    -0.00490260
H      0.48985494    -0.31371460    -0.92101512
H      0.33561475    -0.14377680     2.13218903
H     -0.37793922    -2.40378465     1.32169525
H      1.10898575    -2.53340549     0.36846311
H      1.19291054    -2.45880474     2.14228763
H      2.68309589    -0.32526865     0.37100803
H      4.49572449     0.77618308     1.37937146
H      4.67305209     0.54265597     3.04176664
      20
Molecule       6396 -1895.20849087   CCC(C)OC(C)=O
C      0.10310166     1.48613570     0.17587296
C     -0.01197010    -0.03767719     0.09145083
C     -1.44874908    -0.53885387    -0.02888659
C     -1.55168877    -2.05193850    -0.18655775
O     -2.13000873    -0.13229826     1.18935010
C     -3.46465784     0.05117218     1.11964419
C     -4.01039698     0.48035888     2.46176844
O     -4.12032552    -0.10482969     0.11954881
H      1.14852854     1.79680513     0.26145924
H     -0.31558281     1.96467020    -0.71638762
H     -0.43620050     1.86948096     1.04621601
H      0.54183786    -0.40754304    -0.77977836
H      0.44800789    -0.50045018     0.97346028
H     -1.95624092    -0.04809796    -0.86538872
H     -1.02877020    -2.37214687    -1.09316388
H     -1.09918749    -2.56173024     0.67009252
H     -2.59704275    -2.35686840    -0.26996347
H     -5.09046663     0.60326256     2.39198740
H     -3.76623276    -0.26606834     3.22278052
H     -3.54739622     1.42189057     2.77087621
      19
Molecule       6397 -1785.74260155   CCC(C)OC(N)=O
C      0.01750521     1.55637343     0.07228007
C     -0.02268918     0.02646185     0.05793948
C     -1.43462773    -0.55022948    -0.00899622
C     -1.46342263    -2.07171643    -0.10503772
O     -2.10805648    -0.12767955     1.20384874
C     -3.45778991    -0.03039982     1.14106739
N     -3.95398489     0.30989307     2.36994021
O     -4.13005780    -0.23961760     0.15714197
H      1.04726444     1.92225795     0.12383443
H     -0.44015321     1.97244062    -0.83201716
H     -0.52624099     1.95208115     0.93431380
H      0.53205133    -0.35457677    -0.80772580
H      0.47736566    -0.37297394     0.94919414
H     -1.98262168    -0.12044967    -0.85339188
H     -2.49466287    -2.42868495    -0.14818280
H     -0.94816771    -2.40238901    -1.01240555
H     -0.96551835    -2.52389755     0.75882426
H     -3.32318681     0.68199098     3.05932385
H     -4.91053426     0.61882315     2.38936748
      20
Molecule       6399 -1876.89839207   CCC(O)CC(C)=O
C      0.43841031     1.57987188     0.11885547
C      0.00322468     0.13103787    -0.11501310
C      0.75492541    -0.54417600    -1.26779161
O      2.16733148    -0.52542584    -1.05721232
C      0.24750277    -1.97897643    -1.52986281
C      0.85919656    -2.55024273    -2.80828437
C      2.12308938    -3.36982029    -2.65816073
O      0.36227302    -2.31044302    -3.88501462
H      1.51436714     1.63854918     0.30271254
H      0.21905162     2.20051681    -0.75652283
H     -0.08297636     2.01427039     0.97678658
H      0.15774696    -0.46228281     0.79910424
H     -1.07216590     0.08863677    -0.32497388
H      0.60648298     0.03887035    -2.18470657
H      2.33763243    -0.91308729    -0.19070409
H      0.47745878    -2.60629684    -0.65934288
H     -0.83782335    -1.95305292    -1.66485193
H      1.94316455    -4.23950209    -2.01551883
H      2.48060444    -3.69816052    -3.63477810
H      2.87997788    -2.75081606    -2.16416053
      19
Molecule       6400 -1774.38154261   CCC(O)CC(N)=O
C     -0.16837258     1.56392780    -0.51175239
C     -0.17040164     0.19178228     0.16629590
C     -1.44285646    -0.61806715    -0.10372594
O     -1.65026463    -0.79392613    -1.51612485
C     -1.43970423    -1.96308000     0.63971498
C     -2.75799465    -2.74780403     0.64736566
N     -3.43667872    -2.75073418    -0.53272432
O     -3.13577071    -3.34684874     1.63665652
H      0.77114295     2.09245420    -0.32649310
H     -0.30123058     1.46597163    -1.59230009
H     -0.98438503     2.18918419    -0.13354431
H      0.69704702    -0.39683769    -0.16798180
H     -0.05660745     0.30668745     1.25073682
H     -2.31265459    -0.03138619     0.21666592
H     -0.87766641    -1.25290272    -1.86770958
H     -0.65917913    -2.60650928     0.20827004
H     -1.17622011    -1.81224810     1.68921804
H     -3.13778900    -2.15500365    -1.29119941
H     -4.33426344    -3.20600762    -0.55702711
      20
Molecule       6403 -1871.28092731   COC(C)CC(C)=O
C      0.19330803     1.29373914     0.05287252
O      0.07891175    -0.11075070     0.07228721
C     -1.26382483    -0.58944917     0.07217475
C     -1.80153085    -0.72427524    -1.35347887
C     -1.22778258    -1.91964052     0.81754022
C     -0.95960778    -1.74711489     2.31242739
C     -0.34539758    -2.93794337     3.02228059
O     -1.23893261    -0.72596332     2.89690363
H      1.26071832     1.52980744     0.05993023
H     -0.25291066     1.74132810    -0.84817186
H     -0.27738715     1.74657673     0.93765389
H     -1.89394701     0.10256685     0.64775528
H     -1.77269043     0.23719902    -1.87470902
H     -1.20062803    -1.43847381    -1.92564899
H     -2.84094915    -1.06883887    -1.34861789
H     -2.18977232    -2.44192294     0.71882986
H     -0.47192569    -2.57616262     0.37153408
H      0.68723909    -3.06995600     2.67757062
H     -0.34918175    -2.77774760     4.10111077
H     -0.88182892    -3.86067375     2.77461719
      19
Molecule       6404 -1767.61385299   COC(C)CC(N)=O
C     -0.22657123     0.86737156    -0.48166712
O      0.13735644    -0.46905647    -0.20334213
C      0.81891551    -0.66005402     1.04214658
C     -0.14511684    -0.56918101     2.22701945
C      1.49775630    -2.03515229     0.98257275
C      2.69186414    -2.14223657     0.02989945
N      2.41770345    -1.80655977    -1.26235485
O      3.78362537    -2.53011611     0.40116064
H      0.64507699     1.53846239    -0.45210746
H     -0.65052725     0.88096050    -1.48878340
H     -0.98270591     1.24898978     0.21699856
H      1.59044875     0.12121273     1.14230432
H      0.39675898    -0.71065019     3.16672468
H     -0.63805792     0.40561087     2.27462503
H     -0.91625770    -1.34209059     2.15018987
H      1.87375543    -2.30077429     1.97189691
H      0.73940986    -2.77486752     0.69779238
H      1.54694520    -1.34604423    -1.47802163
H      3.18430539    -1.77974412    -1.91457275
      17
Molecule       6405 -1584.64024945   NC(=O)CC(O)CO
N      0.41239254     0.32545871     0.76049313
C      0.07224023    -0.12455458    -0.48018602
O      0.62567587     0.24690728    -1.49725687
C     -1.09858179    -1.11275214    -0.51109040
C     -1.11584516    -2.17654690     0.59147581
O     -1.34224389    -1.62456750     1.89517932
C     -2.15098958    -3.27771500     0.31623617
O     -1.94436583    -3.94143493    -0.91589106
H      1.20825238     0.93725036     0.83700056
H     -0.00367576    -0.08133029     1.58497766
H     -2.03678324    -0.53991224    -0.46614093
H     -1.07602028    -1.60495931    -1.48483762
H     -0.12399461    -2.64143007     0.66433394
H     -2.21671294    -1.21657947     1.89311072
H     -2.15790373    -3.97155591     1.16907279
H     -3.15000099    -2.82695579     0.24998555
H     -1.14443146    -4.47202008    -0.84204509
      24
Molecule       6409 -2173.46626973   CC(C)CC(C)CO
C      0.88503804    -0.31691088    -1.08823645
C     -0.02033484     0.06557381     0.09108081
C     -0.15899996     1.59141931     0.18944141
C     -1.41336021    -0.58662673     0.00069378
C     -1.45839523    -2.12519354     0.01963468
C     -0.87851542    -2.72808160     1.30610576
C     -2.89869988    -2.59704432    -0.19312502
O     -2.89707580    -4.01116965    -0.33653919
H      1.85803364     0.17949854    -1.00960904
H      1.06858326    -1.39420520    -1.13745782
H      0.43442045    -0.01214631    -2.04089205
H      0.46229074    -0.28081456     1.01455105
H     -0.63439919     2.00148408    -0.71003880
H     -0.77107825     1.88247591     1.04981876
H      0.81901788     2.07273819     0.29489119
H     -2.02577020    -0.21092805     0.83329334
H     -1.90002724    -0.22790516    -0.91826784
H     -0.88477566    -2.51145650    -0.83288867
H     -1.02670943    -3.81019411     1.31477937
H      0.19275398    -2.53044700     1.40356640
H     -1.37634570    -2.30989856     2.19024850
H     -3.51808610    -2.28666864     0.66554361
H     -3.31621003    -2.11293268    -1.09066802
H     -3.80910255    -4.30908019    -0.39421398
      22
Molecule       6410 -1990.70162684   CC(C)CC(O)CO
C      0.90364948    -0.31402355    -1.10266706
C      0.02499995    -0.01616715     0.12002410
C     -0.00028948     1.48938473     0.41485345
C     -1.40869097    -0.55524519    -0.04792425
C     -1.53059336    -2.07813384    -0.09279057
O     -0.98934097    -2.70195752     1.08175821
C     -2.97236599    -2.55843945    -0.28062054
O     -3.04370385    -3.96692528    -0.24813571
H      1.91357254     0.08375952    -0.96000843
H      0.99818165    -1.38736221    -1.29015004
H      0.48921589     0.15059178    -2.00585361
H      0.46581003    -0.52873030     0.98452187
H     -0.58861472     1.71406423     1.31112086
H      1.01127989     1.87771953     0.57232386
H     -0.44183916     2.04663344    -0.42035684
H     -2.03176037    -0.18519269     0.78086194
H     -1.85206534    -0.14068330    -0.96425258
H     -0.93130517    -2.49047802    -0.91184515
H     -1.39622275    -2.27937914     1.84813567
H     -3.60800645    -2.10327776     0.50249753
H     -3.36292902    -2.22791313    -1.24959338
H     -2.43118056    -4.23281979     0.45063685
      22
Molecule       6411 -1989.46543319   CC(C)OC(C)CO
C     -0.44117637     1.44416322     0.07982843
C     -0.23206968    -0.04912693    -0.14747447
C      1.12618949    -0.52831209     0.37042321
O     -1.29402412    -0.72490229     0.53168164
C     -1.65326057    -2.01248364     0.01648431
C     -2.13505739    -2.85565737     1.19151415
C     -2.74123587    -1.81065623    -1.04803560
O     -3.83249691    -1.07902282    -0.52573808
H      0.35134231     2.02471121    -0.40163569
H     -1.40325880     1.76710110    -0.32795252
H     -0.43079605     1.66739659     1.15143464
H     -0.29912555    -0.25705885    -1.22642151
H      1.25123396    -1.60594505     0.22816634
H      1.94159635    -0.02461901    -0.15877860
H      1.21900535    -0.31189853     1.43938021
H     -0.77959915    -2.49043680    -0.44979118
H     -2.37282797    -3.87178416     0.86172271
H     -1.36475222    -2.90820156     1.96472114
H     -3.03789263    -2.41537392     1.62154558
H     -2.30668075    -1.30438587    -1.92627678
H     -3.12651401    -2.77877044    -1.38699982
H     -3.43280968    -0.35422533    -0.02715472
      22
Molecule       6412 -1988.89439957   CC(O)CC(C)CO
C     -1.97514921     1.68917283    -1.13817963
C     -1.95199977     0.16879293    -1.29841288
O     -1.03748439    -0.22633530    -2.32161168
C     -1.65354983    -0.54654408     0.02873290
C     -1.62548007    -2.08373760    -0.04980432
C     -0.92069172    -2.69581843     1.16671568
C     -3.03827052    -2.66720642    -0.20146321
O     -3.04408496    -4.07732969    -0.37620365
H     -2.16135760     2.16987539    -2.10232513
H     -2.75399045     2.00314067    -0.43565044
H     -1.01432053     2.05414545    -0.75294057
H     -2.92765930    -0.15564396    -1.67890737
H     -0.16142909     0.08116864    -2.06165259
H     -0.67706130    -0.19097993     0.39012929
H     -2.38500768    -0.22442995     0.78323396
H     -1.06144729    -2.34909611    -0.95510265
H     -1.39963388    -2.37274669     2.09941219
H     -0.96956410    -3.78678838     1.12835109
H      0.13128302    -2.39519225     1.21183440
H     -3.61361899    -2.48330376     0.71456072
H     -3.57374839    -2.17273038    -1.02547648
H     -2.60116586    -4.26701405    -1.20973100
      20
Molecule       6413 -1808.61971426   CC(O)CC(O)CO
C      0.03008458     1.53302839    -0.06966859
C      0.01298461     0.00896397     0.01768862
O      0.65294870    -0.56898382    -1.13370785
C      0.74635163    -0.52521727     1.24912585
C      0.71190392    -2.05266955     1.37111266
O      1.51835341    -2.68791761     0.38663840
C      1.25373028    -2.54628366     2.71176966
O      1.28237397    -3.95683181     2.75834338
H      1.05943321     1.90248913    -0.10656602
H     -0.48978993     1.87884993    -0.97049079
H     -0.47136962     1.97931594     0.79495837
H     -1.03172458    -0.33941217     0.05937135
H      0.14583358    -0.33396240    -1.91689737
H      1.79140421    -0.19284210     1.21922558
H      0.28316167    -0.07987885     2.13813101
H     -0.33379430    -2.39752735     1.28107747
H      1.32195790    -2.25603800    -0.45614955
H      2.25824626    -2.11680521     2.86671535
H      0.60990387    -2.20516927     3.52986933
H      1.66212569    -4.22953675     1.91345538
      26
Molecule       6414 -2361.36394007   CCC(C)CC(C)C
C     -0.12041738     1.52980087     0.19594861
C      0.04735483     0.01528249     0.03537607
C      0.76947095    -0.42949767    -1.25292593
C      2.22498093     0.05855737    -1.28863077
C      0.67201888    -1.96189211    -1.39418110
C      1.22208770    -2.59155160    -2.68862433
C      1.14491305    -4.12269858    -2.60177366
C      0.49322874    -2.08804056    -3.94272028
H      0.84025327     2.04430290     0.29395772
H     -0.64217111     1.96272767    -0.66536916
H     -0.70739834     1.76448023     1.08972019
H      0.58617246    -0.38860524     0.90412827
H     -0.94569881    -0.45183028     0.05416098
H      0.23563063     0.03072615    -2.09655646
H      2.80370096    -0.38521404    -0.46884049
H      2.72022043    -0.20925918    -2.22634665
H      2.28881358     1.14587089    -1.19005072
H      1.18940367    -2.41890743    -0.53802734
H     -0.38362259    -2.25430016    -1.29620789
H      2.28268246    -2.32286618    -2.78302563
H      0.10485795    -4.45886048    -2.50957871
H      1.56640408    -4.59326889    -3.49640436
H      1.69340815    -4.50160823    -1.73278851
H      0.88191623    -2.57554420    -4.84313741
H     -0.57986268    -2.30849586    -3.88442748
H      0.60309125    -1.00826059    -4.08039475
      24
Molecule       6415 -2176.53290851   CCC(C)CC(C)O
C      0.09744302     1.54381994     0.09664883
C     -0.03213160     0.01995938     0.00348822
C     -1.47805874    -0.50601465    -0.07908345
C     -2.19046646    -0.02929405    -1.35334530
C     -1.48823650    -2.04195362     0.03567382
C     -2.86728205    -2.67312112     0.27523211
C     -2.79049685    -4.19772977     0.37370509
O     -3.50709813    -2.11693489     1.42436460
H      1.14276115     1.83871192     0.23356581
H     -0.26640703     2.04478524    -0.80541217
H     -0.47219021     1.93666005     0.94662113
H      0.53318523    -0.34322477    -0.86678957
H      0.45038756    -0.42752951     0.88239390
H     -2.03121539    -0.11569437     0.78547827
H     -2.22226904     1.06210887    -1.41368173
H     -1.67569493    -0.39767493    -2.24979075
H     -3.22520803    -0.38131162    -1.39381192
H     -1.04887606    -2.48399496    -0.86968015
H     -0.83247579    -2.34398890     0.86681192
H     -3.53715704    -2.41202697    -0.55211130
H     -2.12182340    -4.50147827     1.18932238
H     -3.78132501    -4.61590494     0.57090648
H     -2.40426159    -4.63701137    -0.55191911
H     -2.97376563    -2.34897970     2.19323670
      24
Molecule       6416 -2176.67660817   CCC(C)OC(C)C
C     -0.31141061     1.58070580    -0.30225455
C      0.35930849     0.21780992    -0.12143907
C      1.02074851    -0.31233394    -1.39626575
C      1.76859479    -1.62552784    -1.14727330
O     -0.01308129    -0.49451761    -2.36044966
C      0.37936724    -0.43565591    -3.72944560
C     -0.63324033    -1.26647462    -4.51161664
C      0.43961870     1.01296083    -4.22354294
H      0.41865029     2.34785237    -0.58527613
H     -1.06887973     1.53136678    -1.08820080
H     -0.79564677     1.90899042     0.62252960
H      1.12063177     0.27158936     0.66621977
H     -0.38134463    -0.52217283     0.20709029
H      1.73543130     0.44447934    -1.75945830
H      1.08173507    -2.38137699    -0.75313443
H      2.21108153    -2.01609081    -2.06861236
H      2.57814064    -1.48075144    -0.42421200
H      1.37496596    -0.89168016    -3.84651127
H     -0.63974825    -2.29928367    -4.15339155
H     -1.63898524    -0.85425894    -4.38056614
H     -0.39621597    -1.26617765    -5.57990413
H      1.14600676     1.60802181    -3.63708837
H      0.75865207     1.05221577    -5.27044552
H     -0.54740426     1.47987982    -4.14448931
      24
Molecule       6417 -2177.70948876   CCC(O)CC(C)C
C      0.02203350     1.56911755     0.18380421
C      0.00892493     0.04562495     0.04016909
C      0.66771520    -0.44600732    -1.25596027
O      2.01821166     0.01105105    -1.35836273
C      0.58010068    -1.97098505    -1.40477605
C      1.21173963    -2.54227865    -2.68754281
C      1.29994173    -4.07213716    -2.60857531
C      0.45411543    -2.10984229    -3.95064186
H      1.04328766     1.95252765     0.11459372
H     -0.56348623     2.04367017    -0.61158248
H     -0.40214427     1.88243249     1.14250861
H      0.52875999    -0.41618400     0.89294920
H     -1.02188504    -0.32896615     0.07551002
H      0.16171191     0.03448975    -2.10265167
H      2.51488938    -0.39586082    -0.63887376
H      1.07094802    -2.42591727    -0.53043059
H     -0.47510888    -2.27327528    -1.34807168
H      2.23037616    -2.14015167    -2.75165042
H      0.30199329    -4.52152577    -2.53347507
H      1.78186520    -4.48720864    -3.50011408
H      1.87553907    -4.39674180    -1.73489683
H      0.91725194    -2.53643430    -4.84648185
H     -0.58724625    -2.45416173    -3.92079259
H      0.44549119    -1.02302545    -4.07298884
      22
Molecule       6418 -1992.45739834   CCC(O)CC(C)O
C     -0.07778320     1.58539039    -0.00238567
C      0.03338728     0.05906025    -0.00738727
C      0.72622295    -0.49980208     1.24100268
O      0.05582903    -0.09523474     2.43671895
C      0.88449866    -2.02473168     1.19535320
C      1.75211983    -2.56872952     2.33833643
C      1.75308688    -4.09560723     2.40062283
O      3.08224065    -2.05560322     2.25858336
H      0.91445423     2.04976016    -0.00627628
H     -0.62090121     1.94778578    -0.88040355
H     -0.59867394     1.93088216     0.89436543
H     -0.96866988    -0.39006053    -0.08515547
H      0.58339148    -0.27602151    -0.89592420
H      1.72529151    -0.05769705     1.33080049
H     -0.84320464    -0.44155643     2.39463973
H     -0.11077163    -2.49180316     1.23208463
H      1.32884611    -2.32315374     0.23455551
H      1.36341403    -2.16343680     3.27858078
H      2.11850438    -4.52537285     1.45867408
H      2.40433852    -4.44126673     3.20806191
H      0.74571221    -4.48818077     2.57400173
H      3.49461932    -2.43890111     1.47598971
      24
Molecule       6419 -2171.21476576   COC(C)CC(C)C
C     -0.10211931     1.53383427    -0.11372103
O     -0.05639490     0.14932438     0.13134683
C     -1.30640257    -0.52529836     0.01701519
C     -1.71592216    -0.71563189    -1.44698603
C     -1.14718767    -1.86675531     0.73690203
C     -0.80706537    -1.77366647     2.23553456
C     -1.96772158    -1.20791364     3.06605071
C     -0.38267978    -3.14702318     2.77280844
H      0.88930216     1.93430698     0.11441495
H     -0.33880854     1.77498809    -1.16055504
H     -0.84188429     2.03782505     0.52877288
H     -2.08005739     0.07758165     0.52206795
H     -0.96417758    -1.30880574    -1.97771284
H     -2.67648796    -1.23673678    -1.51070095
H     -1.82513018     0.24134605    -1.96527157
H     -2.07029973    -2.44686264     0.60347519
H     -0.35174421    -2.42136534     0.22241763
H      0.04593410    -1.09115596     2.32837549
H     -2.85445726    -1.84968697     2.98977073
H     -1.69557805    -1.14660615     4.12510171
H     -2.25590789    -0.20264382     2.74426938
H      0.47743636    -3.54243788     2.22218638
H     -0.10674005    -3.09028893     3.83118401
H     -1.19798732    -3.87588602     2.68332636
      22
Molecule       6420 -1988.76325009   COC(C)CC(C)O
C      0.00420859     1.42908323    -0.13864885
O      0.00045290     0.03937515     0.11397635
C     -1.28609306    -0.59141538     0.04109612
C     -1.75305359    -0.73977101    -1.40834962
C     -1.17511626    -1.94356594     0.75022623
C     -0.76185879    -1.85748175     2.22848453
C     -0.91683197    -3.19603522     2.94289225
O      0.59298474    -1.46311977     2.37220500
H      1.01547649     1.78937822     0.06453729
H     -0.24510894     1.66354724    -1.18201190
H     -0.70188460     1.96070049     0.51677882
H     -2.00660460     0.03818118     0.59123031
H     -2.73065981    -1.23029028    -1.44260245
H     -1.85357997     0.22845670    -1.90649114
H     -1.04067352    -1.34696407    -1.97552662
H     -2.15125372    -2.43746420     0.67536018
H     -0.44931718    -2.57254172     0.21895134
H     -1.42526031    -1.12243300     2.72315172
H     -0.32526307    -3.96799239     2.43984212
H     -0.55605916    -3.11112651     3.97157812
H     -1.96394156    -3.51405710     2.96540432
H      0.74111463    -0.77050560     1.71386875
      15
Molecule       6421 -1523.62436623   CC1(CC(=N)O1)C#C
C     -0.30766345     1.67173412    -0.04820514
C     -0.00833412     0.17961794    -0.07826046
C      0.85118140    -0.33044765    -1.27413365
C      1.90436908    -0.57638975    -0.21935794
N      3.07740119    -1.01565701    -0.23195044
O      1.12372446    -0.13567484     0.82955499
C     -1.17220064    -0.62976727     0.24385914
C     -2.14669078    -1.28655946     0.49365552
H      0.59701597     2.23994132    -0.28078762
H     -1.08077955     1.91478769    -0.78273844
H     -0.66559934     1.96556995     0.94155259
H      0.47925169    -1.22804814    -1.76779587
H      1.10453024     0.42703899    -2.01752413
H      3.47658773    -1.03819443     0.70799745
H     -3.00336158    -1.87255445     0.72041393
      14
Molecule       6422 -1438.89803772   CC1(CC(=N)O1)C#N
C     -0.33899182     1.65856014    -0.04168814
C      0.00722983     0.17844721    -0.07239366
C      0.85160850    -0.33463207    -1.27558638
C      1.91374396    -0.57565091    -0.22663924
N      3.08528517    -1.00838223    -0.24046894
O      1.12768557    -0.13013616     0.82742260
C     -1.15105983    -0.65830556     0.25772480
N     -2.07729749    -1.30555964     0.49781812
H      0.54958819     2.24593266    -0.28607355
H     -1.12522700     1.87904840    -0.76921722
H     -0.69216129     1.94644793     0.95138761
H      0.47987095    -1.23370992    -1.76700582
H      1.09287588     0.42514889    -2.02008570
H      3.49585018    -1.03171915     0.69405124
      16
Molecule       6423 -1642.10882164   CC1(CC(=O)C1)C#C
C     -0.20305140     1.60810092    -0.02412554
C     -0.00963108     0.08463577     0.00255427
C      1.19516560    -0.37998297    -0.90293984
C      2.02106668    -0.57277550     0.37585937
O      3.18433417    -0.74573723     0.59094238
C      0.79053717    -0.39321704     1.27483943
C     -1.26012664    -0.61644249    -0.23403846
C     -2.29491185    -1.19722253    -0.42991398
H      0.74992322     2.11719518     0.15602764
H     -0.58780562     1.93295132    -0.99488170
H     -0.91151564     1.92236301     0.74739806
H      1.00846861    -1.33068109    -1.41049130
H      1.57459052     0.34293683    -1.62961664
H      0.88204665     0.32028556     2.09774583
H      0.43607019    -1.34940361     1.67025284
H     -3.20808151    -1.71096047    -0.60285934
      15
Molecule       6424 -1559.55555842   CC1(CC(=O)C1)C#N
C     -0.21843436     1.61336316    -0.02789385
C     -0.00732095     0.09356433     0.00347074
C      1.18689752    -0.38300660    -0.90596240
C      2.01196397    -0.58677341     0.37409730
O      3.17113963    -0.77465388     0.58788860
C      0.78274122    -0.39412309     1.27560006
C     -1.25990473    -0.61429164    -0.23220018
N     -2.25170216    -1.17874418    -0.41873109
H      0.73321969     2.12376163     0.15100447
H     -0.60380794     1.93426234    -0.99936773
H     -0.92680731     1.92537776     0.74418483
H      0.99426262    -1.32949673    -1.41912997
H      1.56727176     0.34241332    -1.62898473
H      0.87755979     0.32344832     2.09400195
H      0.42079138    -1.34526503     1.67636541
      15
Molecule       6425 -1536.91376176   CC1(CC(=O)N1)C#C
C     -0.08972183     1.56213856     0.02634176
C     -0.02248154     0.03334363    -0.01924738
C      0.74093550    -0.57674804    -1.25306858
C      1.73583959    -1.14947525    -0.21866284
O      2.71028119    -1.84864926    -0.25150021
N      1.05966192    -0.53956623     0.81331164
C     -1.33028214    -0.56627699     0.23450287
C     -2.41174317    -1.04174598     0.45622528
H      0.89945965     1.98482410    -0.16981090
H     -0.79355156     1.93443593    -0.72330374
H     -0.42893803     1.90505761     1.00807262
H      0.18817778    -1.33549708    -1.80670837
H      1.16111185     0.16087778    -1.93885009
H      1.10983516    -0.67855346     1.81288875
H     -3.36388531    -1.47213749     0.64782825
      14
Molecule       6426 -1474.51233764   CC1(CC(=O)O1)C#C
C     -0.26685137     1.66558521    -0.02836379
C     -0.01130246     0.16582950    -0.07725572
C      0.83688904    -0.35381898    -1.27126044
C      1.88434782    -0.64319277    -0.20055423
O      2.98634153    -1.08189457    -0.14281902
O      1.10867201    -0.19145086     0.83619295
C     -1.19594406    -0.61707399     0.23125422
C     -2.18837121    -1.25059020     0.46912551
H      0.65431544     2.21111240    -0.25048749
H     -1.03064571     1.94006558    -0.76124367
H     -0.61856634     1.95599850     0.96435222
H      0.45260918    -1.23990281    -1.77631655
H      1.12881036     0.40024017    -2.00392032
H     -3.06147139    -1.81564593     0.68660531
      13
Molecule       6427 -1389.19552272   CC1(CC(=O)O1)C#N
C     -0.29410046     1.65468684    -0.02402894
C      0.00201107     0.16408216    -0.07155819
C      0.83461199    -0.36173987    -1.27201874
C      1.89076867    -0.64484571    -0.20638725
O      2.99246223    -1.07471445    -0.14666127
O      1.10825850    -0.18973990     0.83515264
C     -1.18232687    -0.64020542     0.24221145
N     -2.13177409    -1.25908939     0.46504820
H      0.61428990     2.21578755    -0.25731498
H     -1.06990816     1.90997598    -0.75103856
H     -0.64065858     1.94121401     0.97152191
H      0.44948796    -1.25079992    -1.77165320
H      1.11500983     0.39199803    -2.00895090
      14
Molecule       6428 -1454.96353515   OC1(CC(=O)C1)C#C
O      0.12010578     1.51826832    -0.24694590
C      0.01136232     0.12726794    -0.00988478
C      0.18922165    -0.31135080     1.49614921
C     -1.24413480    -0.85986159     1.45492967
O     -1.89719543    -1.52090599     2.20674526
C     -1.49596338    -0.28705645     0.05466608
C      0.81991462    -0.64940331    -0.94124816
C      1.51767271    -1.26948976    -1.69911367
H      1.05309334     1.72954090    -0.36338501
H      0.97559138    -1.03371276     1.72395028
H      0.28496770     0.56132181     2.14962223
H     -2.13735514     0.59947500     0.07128478
H     -1.85672024    -0.98551668    -0.70200902
H      2.12301340    -1.82155902    -2.37544897
      13
Molecule       6429 -1370.86534362   OC1(CC(=O)C1)C#N
O      0.03951972     1.47792007    -0.16559064
C      0.00989524     0.07799255    -0.00547736
C      0.20561007    -0.39994421     1.47975753
C     -1.31461685    -0.63537213     1.54259478
O     -2.07247506    -0.89632897     2.42537497
C     -1.48073056    -0.38535689     0.03472603
C      0.86635977    -0.59352186    -0.98955252
N      1.56483696    -1.10994981    -1.75225814
H      0.95120945     1.78133464    -0.08190283
H      0.77731492    -1.32632188     1.58686307
H      0.60806063     0.35939767     2.15429369
H     -2.18938705     0.39132012    -0.25950824
H     -1.68352070    -1.30112999    -0.52642635
      15
Molecule       6430 -1499.64785693   CC1(CC(=N)O1)C=O
C     -0.25201340     1.79065728     0.00077679
C      0.02010764     0.30398772     0.00852958
C      0.78036130    -0.30366732    -1.20824821
C      1.86617544    -0.58597957    -0.19470294
N      3.00237545    -1.10721380    -0.24244880
O      1.15982457    -0.05798830     0.87134814
C     -1.18215113    -0.53202332     0.41887965
O     -2.32007369    -0.14769365     0.37466076
H      0.62370980     2.34175619    -0.35059517
H     -1.10166530     2.00462517    -0.65247631
H     -0.50618437     2.13641355     1.00626410
H      0.33930941    -1.19444276    -1.66100261
H      1.03871243     0.41182644    -1.98994049
H      3.44687368    -1.12846443     0.67677021
H     -0.91290690    -1.55767150     0.75616658
      16
Molecule       6431 -1618.43414439   CC1(CC(=O)C1)C=O
C     -0.17101886     1.64746612    -0.00984555
C      0.00780901     0.13444797     0.01630247
C      1.17688417    -0.38692913    -0.89955892
C      2.02675335    -0.54704392     0.36919395
O      3.19766495    -0.65607460     0.57483890
C      0.79466973    -0.39449774     1.27274555
C     -1.28765105    -0.60403934    -0.21411784
O     -2.35905635    -0.08940755    -0.40062886
H      0.78345492     2.15608492     0.15924318
H     -0.57036316     1.97323523    -0.97399757
H     -0.87489678     1.96727360     0.76311578
H      0.96355281    -1.36365592    -1.35126774
H      1.54586403     0.28702089    -1.67609989
H      0.87560393     0.27379128     2.13309349
H      0.44110406    -1.37399907     1.61786198
H     -1.17899059    -1.71608691    -0.19898873
      15
Molecule       6432 -1513.55283925   CC1(CC(=O)N1)C=O
C     -0.00010680     1.62788032     0.05587755
C     -0.00375854     0.10781226     0.06334973
C      0.64093417    -0.60504081    -1.18122108
C      1.70067974    -1.14435513    -0.19163224
O      2.68851905    -1.81884837    -0.26378678
N      1.05524771    -0.53649134     0.86249772
C     -1.36829852    -0.47784243     0.39902659
O     -2.38113815     0.16040671     0.51106908
H      0.98610208     2.00700078    -0.22431376
H     -0.74398401     2.00374416    -0.65076725
H     -0.26090769     2.02248698     1.04234833
H      0.03665186    -1.38311240    -1.65333066
H      1.02086359     0.07917166    -1.94090145
H      1.30604562    -0.44236157     1.83686592
H     -1.34809883    -1.58312077     0.53967468
      14
Molecule       6433 -1449.70814335   CC1(CC(=O)O1)C=O
C     -0.16935164     1.75955744     0.12870736
C      0.02867059     0.26165019    -0.00969035
C      0.71417274    -0.28158157    -1.27354203
C      1.81362642    -0.70784356    -0.30334518
O      2.86912123    -1.24728102    -0.33798701
O      1.16665354    -0.21017108     0.81139584
C     -1.20645592    -0.50824724     0.43848178
O     -1.93377822    -1.10818458    -0.30647578
H      0.76195910     2.28452859    -0.10081025
H     -0.94813252     2.10300016    -0.55923377
H     -0.46757715     2.02020849     1.14899015
H      0.18863568    -1.10107695    -1.76543462
H      1.02712871     0.45982885    -2.01006201
H     -1.38248660    -0.46648568     1.53547345
      14
Molecule       6434 -1434.58579265   OC1(CC(=O)C1)C=O
O      0.21821040     1.52463848    -0.22712918
C     -0.00634213     0.17534638     0.02043186
C      0.16691609    -0.27932904     1.51855504
C     -1.23922704    -0.88899726     1.45466912
O     -1.85086731    -1.63156497     2.16367176
C     -1.51822241    -0.26228418     0.08266464
C      0.79673815    -0.67510651    -0.93217349
O      1.51529595    -0.18511015    -1.76959390
H      0.84812028     1.55801694    -0.96583632
H      0.98578701    -0.95619933     1.77719173
H      0.21406423     0.60302587     2.16410811
H     -2.15263718     0.62700571     0.14748242
H     -1.91146903    -0.92681604    -0.69150970
H      0.69147117    -1.77379186    -0.82172594
      18
Molecule       6435 -1755.90515381   CC1(CC(O)C1)C#C
C      0.32911894     1.25223828     0.09099861
C     -0.08252120    -0.22477495    -0.00735115
C      0.87243697    -1.05344182    -0.94251602
C      1.62581915    -1.57915887     0.29781313
O      2.83348795    -0.85282771     0.45691533
C      0.45823705    -1.08270702     1.19451835
C     -1.50331305    -0.35912080    -0.28110459
C     -2.67935285    -0.47570924    -0.50752825
H      1.40107364     1.32483154     0.29101899
H      0.10970796     1.77592339    -0.84446281
H     -0.21716942     1.75208803     0.89698285
H      0.34277375    -1.84288250    -1.47797340
H      1.47918786    -0.47620909    -1.64323904
H      1.81654121    -2.65969262     0.32233427
H      3.18961271    -1.05758701     1.32789725
H      0.74112497    -0.52368089     2.09100846
H     -0.23027862    -1.88455131     1.46939756
H     -3.71694537    -0.57769852    -0.70790652
      17
Molecule       6436 -1674.47701507   CC1(CC(O)C1)C#N
C      0.38883974     1.30028312     0.09924257
C     -0.07315332    -0.15971287    -0.00523098
C      0.83071833    -1.02871899    -0.95082243
C      1.56136842    -1.59680505     0.28551210
O      2.79685415    -0.92375313     0.44495337
C      0.41759974    -1.05383015     1.18871800
C     -1.50360920    -0.23532011    -0.27854910
N     -2.63772188    -0.30796241    -0.49423493
H      1.46264384     1.32237307     0.29819231
H      0.19203635     1.83761731    -0.83307001
H     -0.13377766     1.81674782     0.90988317
H      0.26350348    -1.78797817    -1.49116433
H      1.45987086    -0.47271802    -1.64804466
H      1.70121498    -2.68444297     0.30233973
H      3.16983958    -1.17861910     1.29550318
H      0.72401627    -0.51266108     2.08740143
H     -0.30795878    -1.82423264     1.45776771
      20
Molecule       6437 -1943.07679569   CC1CC(C)(C1)C#C
C      0.00813751     1.63493788     0.02923023
C      0.04738572     0.11551589     0.01797361
C      1.07094439    -0.60284582    -0.90172250
C      1.32776315    -1.65583269     0.23537358
C      2.78538908    -2.04337293     0.50273994
C      0.67338593    -0.62887106     1.22775025
C      0.49947516    -2.84294011     0.06631051
C     -0.17902213    -3.82680086    -0.07276966
H      1.00321775     2.05377057     0.21999597
H     -0.34105593     2.03164581    -0.93077251
H     -0.66541053     2.01037279     0.80788519
H     -0.95423709    -0.28288988    -0.17389974
H      0.72354714    -0.98514944    -1.86331493
H      1.96658298     0.00728789    -1.06081353
H      3.40003476    -1.14629550     0.62847153
H      2.86880948    -2.64846600     1.41102886
H      3.19352445    -2.62715394    -0.32835177
H      1.44863459    -0.02664953     1.71360880
H      0.00417032    -1.03224055     1.98994877
H     -0.77840110    -4.69449505    -0.19556525
      19
Molecule       6438 -1861.80867187   CC1CC(C)(C1)C#N
C      0.02537580     1.66109608     0.03261342
C      0.03275564     0.14155864     0.01508904
C      1.04366509    -0.59137400    -0.90833616
C      1.29806703    -1.64166710     0.22978864
C      2.74551466    -2.06313685     0.49552771
C      0.64456126    -0.61786936     1.22373437
C      0.45053678    -2.82054093     0.05645831
N     -0.21806909    -3.75457551    -0.08011981
H      1.02885369     2.05786497     0.22535299
H     -0.31571185     2.06736082    -0.92586001
H     -0.64101623     2.04571958     0.81238971
H     -0.97685906    -0.23527447    -0.17860315
H      0.68830442    -0.97061855    -1.86787272
H      1.94918523     0.00176222    -1.07136503
H      3.37082841    -1.17477965     0.62366656
H      2.81884605    -2.67070148     1.40255116
H      3.14469755    -2.64903729    -0.33788520
H      1.42717284    -0.03291218     1.71738835
H     -0.03205705    -1.01842910     1.98041230
      18
Molecule       6439 -1736.36890151   CC1CC(C)(N1)C#N
C      0.58319736     1.57307343    -0.04671994
C     -0.06318453     0.19462146    -0.04371511
C      0.31211185    -0.75261417    -1.21611452
C      1.07365092    -1.62640700    -0.16523393
C      2.60166571    -1.60610807    -0.28260434
N      0.49427444    -0.79420304     0.91948340
C      0.61034448    -3.02366739    -0.09376254
N      0.25402394    -4.12275279    -0.06014665
H      1.66190598     1.51636216    -0.22920901
H      0.14080462     2.20401521    -0.82538732
H      0.42712868     2.07573137     0.91447874
H     -1.14427997     0.30851408     0.09601790
H     -0.53175223    -1.25490363    -1.68857085
H      0.95552533    -0.32353299    -1.98697806
H      2.95761156    -0.57757799    -0.38826105
H      3.06169535    -2.04726943     0.60734651
H      2.93270862    -2.18029598    -1.15332752
H      1.17817402    -0.43197790     1.57609623
      18
Molecule       6440 -1758.20560352   CC1CC(C)(O1)C#C
C      0.36741548     1.63212150     0.03263778
C     -0.01062908     0.16900611    -0.05859481
C      0.50692859    -0.66579982    -1.24719820
C      1.10120977    -1.60536937    -0.15676034
C      2.60907811    -1.82989858    -0.18057706
O      0.72754345    -0.65382098     0.88191290
C      0.37833214    -2.86863527    -0.00718948
C     -0.21120642    -3.91014295     0.10731846
H      1.43789892     1.77049541    -0.14786134
H     -0.19142083     2.21809880    -0.70549593
H      0.13354721     2.02515215     1.02713132
H     -1.09055316     0.04594734     0.10262421
H     -0.24001317    -1.10597191    -1.90679586
H      1.27671270    -0.16525269    -1.83946374
H      3.12477111    -0.87237070    -0.29123179
H      2.93420655    -2.29815148     0.75249018
H      2.88536768    -2.48579465    -1.01183064
H     -0.73464758    -4.82783446     0.21636511
      17
Molecule       6441 -1675.46722501   CC1CC(C)(O1)C#N
C      0.32429706     1.62610535     0.04115442
C     -0.02310324     0.15767192    -0.05577515
C      0.51142401    -0.66517114    -1.24753666
C      1.12283066    -1.58855823    -0.15660983
C      2.62422835    -1.83959545    -0.18402011
O      0.74221144    -0.65717389     0.87967204
C      0.38746123    -2.86054619    -0.00626271
N     -0.18983906    -3.85622622     0.09962766
H      1.39078347     1.78879782    -0.14175657
H     -0.24986725     2.20103396    -0.69347389
H      0.08294991     2.00938936     1.03733394
H     -1.09693402     0.00469330     0.11273258
H     -0.22433048    -1.11496092    -1.91304685
H      1.27756828    -0.15202490    -1.83262678
H      3.14804969    -0.88863591    -0.30723770
H      2.94794987    -2.30118613     0.75265391
H      2.88814821    -2.50633086    -1.01043140
      18
Molecule       6442 -1739.57735742   CC1CC(N)(C1)C#N
C      0.06859761     1.65040239     0.04024420
C      0.04677233     0.13103670     0.01868223
C      1.04011641    -0.61597878    -0.91421029
C      1.28883966    -1.66261106     0.21830462
N      2.68753702    -1.99736841     0.46274156
C      0.66129052    -0.64085276     1.21935247
C      0.43769887    -2.85338522     0.05328936
N     -0.19622624    -3.81364423    -0.07047854
H      1.08113507     2.02645384     0.22454337
H     -0.27422777     2.06508792    -0.91404921
H     -0.58363791     2.04484712     0.82711562
H     -0.97170138    -0.22538863    -0.16630312
H      0.67350579    -0.98862707    -1.87208611
H      1.96169994    -0.04752576    -1.06615264
H      2.76385600    -2.57763863     1.29518954
H      3.04807916    -2.55888295    -0.30551547
H      1.47196339    -0.07967816     1.69203955
H     -0.01113157    -1.03358064     1.98381946
      18
Molecule       6443 -1757.24865158   CC1CC(O)(C1)C#C
C      0.08484406     1.62568202     0.02195431
C      0.07662526     0.10559951     0.01111954
C      1.10541160    -0.64010234    -0.88313416
C      1.29826724    -1.68967662     0.24701681
O      2.66057282    -2.01847156     0.44796818
C      0.65680553    -0.65559831     1.23523531
C      0.48098424    -2.88845602     0.08169030
C     -0.17515496    -3.89165125    -0.01934773
H      1.08780507     2.01196608     0.23649462
H     -0.22871916     2.03189997    -0.94626335
H     -0.59544077     2.02203093     0.78403509
H     -0.93211089    -0.26137142    -0.20470663
H      0.78933770    -1.00598988    -1.86118388
H      2.03439705    -0.07157953    -0.98601597
H      2.70141169    -2.77314216     1.04549348
H      1.46112842    -0.09050047     1.71587766
H     -0.03330848    -1.03449790     1.99158847
H     -0.75570456    -4.77504906    -0.12251368
      17
Molecule       6444 -1674.44814963   CC1CC(O)(C1)C#N
C      0.10676329     1.64804973     0.02672715
C      0.05715950     0.12912525     0.01216803
C      1.06213014    -0.64003253    -0.89077388
C      1.24876787    -1.68545222     0.24127216
O      2.59138200    -2.06685146     0.42250221
C      0.62491780    -0.64822298     1.23336060
C      0.38876639    -2.86799627     0.07324336
N     -0.27587729    -3.80883738    -0.02757425
H      1.12075937     2.00658528     0.23644402
H     -0.20184686     2.06312095    -0.93886813
H     -0.55914132     2.05899310     0.79322133
H     -0.96223386    -0.21001234    -0.19801872
H      0.72954662    -1.00301623    -1.86393532
H      2.00414134    -0.09620458    -1.00395566
H      2.63969056    -2.71337369     1.13635434
H      1.44205745    -0.10336440     1.71519689
H     -0.07014461    -1.01792598     1.98925136
      18
Molecule       6445 -1732.46516510   CN1CC(C)(C1)C#N
C     -0.01851854     1.48848415     0.06821084
N     -0.03122816     0.04529816     0.15189172
C     -1.27049376    -0.62830923     0.57118842
C     -0.39699367    -1.68953146     1.31635876
C     -0.10874964    -2.94198360     0.48055510
C      0.72847337    -0.60772899     1.22973439
C     -0.83626969    -2.03618900     2.66058815
N     -1.18478958    -2.31551928     3.72723286
H      0.99045664     1.83538246    -0.17766814
H     -0.69005547     1.81808050    -0.73130793
H     -0.33307852     1.98065605     1.00764175
H     -1.88181763    -0.03796894     1.27132762
H     -1.90369533    -0.99619714    -0.24315928
H      0.21719600    -2.64136081    -0.51822471
H      0.67825858    -3.54567330     0.94140800
H     -1.00419793    -3.56299395     0.38713458
H      1.72839216    -0.95880392     0.95340693
H      0.79291540    -0.01043223     2.15250038
      17
Molecule       6446 -1608.54898773   CN1CC(N)(C1)C#N
C     -0.04512232     1.51704386     0.15539798
N     -0.03753718     0.07258466     0.14435501
C     -1.26422495    -0.64265437     0.52487981
C     -0.39268828    -1.69836270     1.27169530
N     -0.12737837    -2.87310081     0.45149129
C      0.74500396    -0.63701196     1.16672027
C     -0.82720467    -2.02681509     2.63479969
N     -1.16612457    -2.33089341     3.69842814
H      0.95651706     1.89316669    -0.07721727
H     -0.72832474     1.88843272    -0.61542268
H     -0.35677777     1.94569006     1.12725872
H     -1.91444844    -0.08462359     1.21583268
H     -1.85708612    -1.02814391    -0.31097108
H      0.58958252    -3.44663270     0.88824270
H     -0.96182770    -3.45098988     0.39265163
H      1.71459504    -1.01811376     0.82998921
H      0.87139241    -0.07680024     2.10575900
      17
Molecule       6447 -1626.19706403   CN1CC(O)(C1)C#C
C     -0.02476459     1.52667848     0.05116912
N     -0.01217266     0.08408516     0.10771613
C     -1.24694435    -0.61648978     0.49942148
C     -0.39667114    -1.62798549     1.31688412
O     -0.19672461    -2.79480972     0.53974764
C      0.74941957    -0.57100688     1.18319033
C     -0.82990186    -1.95033397     2.66881642
C     -1.15547646    -2.24544755     3.78830765
H      0.98031185     1.89793927    -0.17549702
H     -0.69231198     1.86100683    -0.75012055
H     -0.35968501     1.99898715     0.99558338
H     -1.91379321    -0.02467529     1.14436728
H     -1.81696850    -1.05690091    -0.32425352
H      0.34626570    -3.40152937     1.05509947
H      1.72756526    -0.96629051     0.88762473
H      0.85411756     0.03872245     2.09426608
H     -1.45563643    -2.49976371     4.77490564
      16
Molecule       6448 -1542.84686379   CN1CC(O)(C1)C#N
C     -0.04139584     1.52052520     0.11031754
N     -0.01482944     0.07572979     0.12385807
C     -1.24112183    -0.64966809     0.49499846
C     -0.37302159    -1.67886430     1.26629985
O     -0.17871245    -2.82748898     0.47715148
C      0.75719044    -0.60463714     1.17464319
C     -0.80685188    -2.03398109     2.62202485
N     -1.12055113    -2.33302254     3.69375416
H      0.95952366     1.90598124    -0.10890053
H     -0.71436004     1.86977019    -0.67936791
H     -0.37771046     1.95954660     1.06911108
H     -1.91167842    -0.09017762     1.16441578
H     -1.81027679    -1.07089971    -0.33864679
H      0.47983207    -3.38773834     0.90408889
H      1.74022099    -0.97781411     0.86738966
H      0.85456648    -0.02881203     2.10836461
      16
Molecule       6449 -1554.24118073   NC1(CC(O)C1)C#N
N     -0.47212715     1.05118654     0.43833260
C      0.00969516    -0.25005148    -0.04318002
C      0.41010324    -1.13492112     1.17833681
C     -1.06239172    -1.64658546     1.22806193
O     -1.88993412    -0.95700007     2.12707733
C     -1.20792314    -1.20184938    -0.25974057
C      0.97844894    -0.13826503    -1.13838489
N      1.74075868    -0.02518829    -2.00116258
H      0.30883543     1.61575390     0.76343666
H     -0.91155812     1.56525042    -0.32125407
H      1.11535903    -1.91838958     0.89329176
H      0.77931588    -0.60190444     2.05718862
H     -1.19687334    -2.71078871     1.42889397
H     -1.76383990    -0.01465444     1.94137571
H     -2.14741724    -0.72296746    -0.54404491
H     -0.97094935    -2.00467727    -0.96100224
      16
Molecule       6450 -1570.74091471   OC1CC(O)(C1)C#C
O      0.08215441     1.45564000    -0.06573065
C      0.03629739     0.04986092    -0.03022219
C      0.26107463    -0.56668462     1.38262469
C     -1.28316081    -0.62779132     1.55537515
O     -1.66613662     0.61596312     2.15790385
C     -1.40297700    -0.54824394    -0.00158837
C     -1.88731610    -1.76024719     2.23843826
C     -2.41067970    -2.69393325     2.78680541
H     -0.47348687     1.76713687     0.66098446
H      0.69331217    -0.30149798    -0.82788311
H      0.69794770    -1.56617490     1.33979186
H      0.78892389     0.04570054     2.11619593
H     -2.62973174     0.65794853     2.15479837
H     -2.20759508     0.08017877    -0.39191151
H     -1.45324167    -1.54161886    -0.45392502
H     -2.86280529    -3.51996729     3.27823721
      15
Molecule       6451 -1487.18677389   OC1CC(O)(C1)C#N
O      0.12889503     1.40714424    -0.12255334
C      0.02965899     0.00932825    -0.02620617
C      0.23245335    -0.55963409     1.41097369
C     -1.31121706    -0.56734426     1.57535608
O     -1.67796086     0.67741488     2.16068942
C     -1.43046121    -0.53964085     0.01987468
C     -1.93599336    -1.68672244     2.28606761
N     -2.44777791    -2.56998243     2.82858459
H     -0.40129646     1.78089241     0.59299142
H      0.67308681    -0.40092786    -0.80589445
H      0.64460574    -1.57035912     1.40900508
H      0.76862690     0.06551578     2.12701596
H     -2.63601920     0.77440522     2.09630651
H     -2.21533857     0.10211257    -0.38760121
H     -1.51482256    -1.54407890    -0.40154870
      18
Molecule       6452 -1732.32460298   CC1(CC(O)C1)C=O
C     -0.57660335     1.67296852    -0.04917593
C     -0.01980409     0.25939627     0.02403274
C      1.24417611    -0.07419393    -0.84959473
C      1.86270122    -0.82122080     0.35910979
O      3.23505207    -0.70321875     0.62456257
C      0.83522802    -0.12429258     1.28652493
C     -1.09537591    -0.77653044    -0.20622154
O     -2.25517177    -0.53325485    -0.42249373
H      0.21612279     2.40849728     0.11848542
H     -1.02734856     1.86618087    -1.02699234
H     -1.35601452     1.82622486     0.70295158
H      1.09981602    -0.62984104    -1.77989302
H      1.79433674     0.84539268    -1.07535465
H      1.67410032    -1.89692498     0.29777256
H      3.44950918     0.23369750     0.68917774
H      1.25513515     0.77943746     1.74068744
H      0.36243695    -0.72008197     2.07172828
H     -0.73736869    -1.83281189    -0.16276593
      20
Molecule       6453 -1919.06640088   CC1CC(C)(C1)C=O
C     -0.91517254     1.01892841    -0.44629309
C      0.13474275    -0.05541319    -0.20768865
C      1.42651126    -0.03353618    -1.06878094
C      2.28872793    -0.32694210     0.21152266
C      3.55132174     0.49345811     0.42166604
C      1.02136624     0.04399914     1.06299361
C      2.56071241    -1.80822555     0.31722367
O      3.63612942    -2.30428871     0.54025238
H     -0.47030059     2.01956195    -0.39813189
H     -1.38093454     0.90814621    -1.43187302
H     -1.71107880     0.97131477     0.30526622
H     -0.33558637    -1.04342858    -0.26113658
H      1.49793598    -0.74522532    -1.89638197
H      1.64899301     0.96608010    -1.45458822
H      3.33300683     1.56271873     0.34146678
H      3.98435131     0.30097480     1.40786223
H      4.31285119     0.23838489    -0.32141610
H      1.10035909     1.07109366     1.43234170
H      0.77512629    -0.60686378     1.90694996
H      1.66097038    -2.45235534     0.16925171
      18
Molecule       6454 -1734.85346614   CC1CC(C)(O1)C=O
C     -0.55363806     1.08948981     0.92623649
C      0.26007906    -0.06905331     0.39130636
C      0.70720437    -0.04239095    -1.08651303
C      2.13295494    -0.15540855    -0.51892552
C      3.16080906     0.90633519    -0.87210613
O      1.64619173    -0.02357835     0.84651027
C      2.74011745    -1.54944422    -0.63270317
O      2.42783952    -2.38064310    -1.44481020
H     -0.11368386     2.04599762     0.62782076
H     -1.57895157     1.04136659     0.54322510
H     -0.59569857     1.05641325     2.01942570
H     -0.19724083    -1.02312719     0.68488100
H      0.39871104    -0.87793357    -1.71465527
H      0.50556290     0.90328251    -1.59429969
H      2.75041305     1.90098410    -0.67803989
H      4.06666229     0.78698293    -0.26794558
H      3.43730479     0.83621629    -1.92955169
H      3.50586462    -1.74976859     0.15105258
      18
Molecule       6455 -1737.25055231   CC1CC(O)(C1)C=O
C      0.06815855     1.61044943     0.05637785
C      0.05278754     0.09022829     0.00899879
C      1.09004802    -0.63322104    -0.89287678
C      1.31518851    -1.69318221     0.23771828
O      2.62964054    -2.05172565     0.51899845
C      0.61961944    -0.69456799     1.22368370
C      0.47763455    -2.92638210     0.01653680
O      0.94197760    -4.03994304     0.08897450
H      1.07159101     1.98319937     0.29025550
H     -0.23315542     2.04132725    -0.90478739
H     -0.61703253     1.99146592     0.82163531
H     -0.95912074    -0.25883416    -0.22597709
H      0.77367304    -0.98552021    -1.87853349
H      2.01124207    -0.05393984    -1.00041824
H      2.65216779    -3.02222874     0.49817980
H      1.40156940    -0.13357836     1.74289083
H     -0.07992463    -1.09686382     1.96159707
H     -0.59390707    -2.75936231    -0.21708980
      17
Molecule       6456 -1605.49929171   CN1CC(O)(C1)C=O
C     -0.04702409     1.55768694     0.14072327
N     -0.00974632     0.11537928     0.10424559
C     -1.22931046    -0.63493066     0.43886824
C     -0.36258198    -1.67996704     1.21648807
O     -0.10195860    -2.85494351     0.51702605
C      0.76713905    -0.60079370     1.12689538
C     -0.83707938    -1.99478001     2.61182714
O     -0.95133307    -3.13033983     3.00693296
H      0.95108174     1.96023520    -0.06086171
H     -0.72075201     1.93158342    -0.63721971
H     -0.38945457     1.96291031     1.11381737
H     -1.92852523    -0.08420860     1.09151350
H     -1.77464757    -1.04901721    -0.41458185
H     -0.29916566    -3.57684884     1.13551114
H      1.73465072    -0.98922778     0.79479986
H      0.89891896    -0.03584369     2.06582503
H     -1.07546447    -1.12495431     3.25706449
      16
Molecule       6457 -1550.20880488   OC1CC(O)(C1)C=O
O      0.67327125     0.62338976    -0.79792461
C     -0.02433502    -0.26477174     0.03315878
C      0.10774960    -0.13784827     1.57293915
C     -1.42358134    -0.44682079     1.70618210
O     -2.14923518     0.36067204     2.57725585
C     -1.56247232    -0.13234497     0.17660767
C     -1.68012185    -1.90073582     2.00762907
O     -2.42303897    -2.24955918     2.89431951
H      0.45007903     1.52194102    -0.53181851
H      0.26019864    -1.26359859    -0.31082851
H      0.82472237    -0.77631267     2.09476521
H      0.26471204     0.90129100     1.87744091
H     -2.63743456    -0.24508855     3.15833207
H     -1.88533529     0.90870031     0.08014609
H     -2.20617879    -0.76540080    -0.43891369
H     -1.14932121    -2.63802746     1.37067048
      17
Molecule       6458 -1622.89573672   CC1(CO)CC(=N)O1
C     -0.38692735     1.71513139    -0.18254748
C     -0.06882646     0.23412062    -0.15987794
C     -1.27113963    -0.64311156     0.17573250
O     -1.77881407    -0.35255997     1.46147000
C      0.86595431    -0.31227843    -1.26423127
C      1.82509283    -0.57095009    -0.12366521
N      2.97325154    -1.06467189    -0.03125587
O      0.98914194    -0.05682147     0.84796707
H      0.52545105     2.30747054    -0.28987129
H     -1.05016728     1.94233690    -1.02397881
H     -0.89470066     2.00453668     0.74053122
H     -2.08134927    -0.45533392    -0.53746251
H     -0.98139296    -1.70157943     0.08552792
H     -1.04930013    -0.48704582     2.07859892
H      0.52174308    -1.20616687    -1.78852356
H      1.21417687     0.42471405    -1.98987949
H      3.29914133    -1.06777019     0.93689724
      18
Molecule       6459 -1737.13007049   CC1(CO)CC(=O)C1
C     -0.34288602     1.69923816     0.03611472
C      0.01119634     0.21576302     0.03678419
C     -1.21841111    -0.65563446    -0.20205993
O     -1.72999538    -0.35882633    -1.49192936
C      1.19126381    -0.20459288    -0.90624219
C      1.83947067    -0.90808732     0.29237877
O      2.74774067    -1.67751557     0.41602111
C      0.82353180    -0.29896824     1.27296610
H      0.54984080     2.31712759     0.17876871
H     -0.81021130     1.98216361    -0.91072180
H     -1.04627054     1.93562940     0.84311587
H     -0.93829115    -1.71925630    -0.12408291
H     -1.96609769    -0.45457048     0.58290522
H     -2.49885056    -0.91396039    -1.65020196
H      0.94049282    -0.82742186    -1.76826170
H      1.79490471     0.64061143    -1.25449040
H      1.26569757     0.50891607     1.86599437
H      0.33095325    -0.99803227     1.95599491
      17
Molecule       6460 -1633.82506914   CC1(CO)CC(=O)N1
C     -0.03631439     1.57311204    -0.02224129
C     -0.07651015     0.04920964    -0.05370394
C     -1.49020068    -0.49468778     0.16824749
O     -1.99349006    -0.16333465     1.45198737
C      0.70307356    -0.63037144    -1.22352808
C      1.68632493    -1.12817424    -0.13922798
O      2.73208830    -1.71653055    -0.12242012
N      0.89982266    -0.59645477     0.86438832
H      0.98896925     1.94196329    -0.11797158
H     -0.63085536     1.99000489    -0.84167931
H     -0.45991961     1.94064274     0.91683425
H     -2.17839900    -0.04752936    -0.55746928
H     -1.48967001    -1.58276660     0.00974512
H     -1.50784207    -0.69506757     2.09164130
H      0.17052920    -1.42018192    -1.75816234
H      1.15510163     0.05703646    -1.94064756
H      1.17896518    -0.33014331     1.79917995
      16
Molecule       6461 -1573.99643383   CC1(CO)CC(=O)O1
C     -0.33833320     1.70800246    -0.15765597
C     -0.07497189     0.21610353    -0.14947060
C     -1.31144817    -0.62356127     0.15711822
O     -1.84249407    -0.32031241     1.42916818
C      0.85625641    -0.34762008    -1.24274234
C      1.79665573    -0.64666959    -0.07675734
O      2.86599575    -1.13603938     0.09130920
O      0.95755983    -0.12259664     0.87412456
H      0.59587316     2.26853426    -0.24642240
H     -0.98325127     1.96930492    -1.00312357
H     -0.84580073     2.00384208     0.76323292
H     -2.09683278    -0.40809153    -0.57562609
H     -1.05292197    -1.69041676     0.06964557
H     -1.14269933    -0.49505961     2.07018134
H      0.50390924    -1.23325425    -1.77578849
H      1.24817445     0.37911585    -1.95629655
      19
Molecule       6462 -1810.16087751   CCC1(C)CC(=N)O1
C     -0.08173063     1.62574036    -0.04210969
C     -0.28001695     0.11553715     0.12048900
C      0.63623623    -0.53327236     1.15476581
C      0.47325205    -0.00520645     2.56961613
C      0.77869232    -2.07260814     1.02652253
C      2.19415325    -1.75877163     0.59835409
N      3.18245365    -2.44704054     0.24542472
O      2.05426266    -0.39565858     0.72639126
H      0.96669566     1.85305762    -0.25575111
H     -0.68636301     2.00377051    -0.87143771
H     -0.37408697     2.17837783     0.85556225
H     -1.31855313    -0.10649231     0.39853991
H     -0.10275283    -0.37802685    -0.84230984
H     -0.55145719    -0.16886470     2.91995023
H      1.15696722    -0.51774264     3.25184695
H      0.68546140     1.06587199     2.61797838
H      0.69892209    -2.63701964     1.95741853
H      0.16183256    -2.54528589     0.25984435
H      3.98415047    -1.85178092     0.02840541
      20
Molecule       6463 -1924.79744486   CCC1(C)CC(=O)C1
C      0.11599110     1.47065646    -0.22383311
C     -0.06541006    -0.02933498     0.03316992
C     -1.52181938    -0.49828027     0.13195420
C     -2.27819735     0.15228359     1.29298487
C     -2.33546452    -0.43224727    -1.21141250
C     -2.67499855    -1.91712879    -1.02715637
O     -3.45307067    -2.66054849    -1.55111959
C     -1.68925696    -2.05975772     0.13969214
H      1.17460488     1.71582703    -0.35250811
H     -0.40911363     1.78527257    -1.13256539
H     -0.26268502     2.07603003     0.60513287
H      0.42509760    -0.59088183    -0.77301309
H      0.45812222    -0.30850455     0.95761654
H     -2.35784632     1.23655092     1.16833135
H     -3.29722908    -0.24296865     1.36903179
H     -1.77498717    -0.04246469     2.24681879
H     -3.18705148     0.25204826    -1.26131633
H     -1.71003676    -0.27091182    -2.09689347
H     -0.78347965    -2.59971065    -0.15871238
H     -2.08483780    -2.52300540     1.04807173
      19
Molecule       6464 -1821.67379374   CCC1(C)CC(=O)N1
C     -0.14964739     1.55307867     0.05836113
C      0.08755500     0.03959471     0.04075728
C      0.78174556    -0.48832749    -1.22238494
C      2.19648482     0.05936212    -1.40976395
C      0.66066775    -2.03759952    -1.41374621
C     -0.16800014    -1.71615703    -2.67945814
O     -0.70344077    -2.34875501    -3.55003896
N     -0.05565020    -0.36933294    -2.43974060
H      0.78735999     2.11797752     0.06006699
H     -0.73434130     1.87146999    -0.81191982
H     -0.70961153     1.84507811     0.95151887
H      0.68787478    -0.25194031     0.91195275
H     -0.87554917    -0.47510080     0.13632938
H      2.81705702    -0.16657258    -0.53616027
H      2.66742473    -0.38514123    -2.29127039
H      2.19304424     1.14562792    -1.54397718
H      1.59827747    -2.55812874    -1.61756438
H      0.10857122    -2.56513228    -0.63345577
H     -0.32815919     0.42701528    -2.99778924
      18
Molecule       6465 -1761.39272411   CCC1(C)CC(=O)O1
C      0.05300904     1.61834013     0.02311985
C      0.03702266     0.11403126    -0.26604549
C     -1.31661166    -0.55694781    -0.04883913
C     -2.44335517    -0.02041967    -0.91475171
C     -1.26447501    -2.09581138     0.10089435
C     -1.65361059    -1.81533805     1.55029871
O     -1.86838600    -2.43675320     2.54137294
O     -1.69946771    -0.45757660     1.38855838
H      1.07191501     2.00923896    -0.04781532
H     -0.56367466     2.17936797    -0.68504277
H     -0.31803247     1.81899059     1.03224946
H      0.34996526    -0.07995347    -1.30010551
H      0.76802026    -0.38618697     0.38014332
H     -2.20140438    -0.15058912    -1.97474286
H     -3.37603429    -0.55147976    -0.70548275
H     -2.61083858     1.04323055    -0.72883628
H     -2.01015200    -2.66123015    -0.46094692
H     -0.28389313    -2.56009204    -0.02017217
      18
Molecule       6466 -1740.33978143   CCC1(O)CC(=O)C1
C      0.12997528     1.43666144    -0.26036868
C     -0.07787574    -0.06704470    -0.05541237
C     -1.53846121    -0.46988270     0.17069946
O     -2.09252387     0.14364434     1.31905000
C     -2.43558303    -0.40196667    -1.12037482
C     -2.40690438    -1.93686767    -1.14965600
O     -2.71065694    -2.75475976    -1.96875443
C     -1.75489334    -2.00997949     0.23577717
H      1.18186876     1.66158929    -0.45719133
H     -0.45274704     1.81529576    -1.10753098
H     -0.15579434     2.00723356     0.63055065
H      0.30527609    -0.61310748    -0.92655266
H      0.50417108    -0.40592916     0.80991316
H     -2.06564300     1.09829402     1.19606191
H     -3.43797058    -0.02304997    -0.89633538
H     -2.04624369     0.10667505    -2.00634623
H     -0.87317766    -2.64846795     0.33311530
H     -2.47924338    -2.27395138     1.01276378
      18
Molecule       6467 -1733.61099739   COC1(C)CC(=O)C1
C     -0.04917755     1.53367100     0.13325863
O      0.00093669     0.13108293     0.28624535
C     -1.19936901    -0.56057165     0.00905906
C     -2.33748156    -0.19455843     0.95910898
C     -1.62240155    -0.58360521    -1.50694446
C     -1.59309367    -2.11643762    -1.42559158
O     -2.01366489    -2.98960734    -2.12753071
C     -0.91038905    -2.08991228    -0.05358299
H      0.97497719     1.89853387     0.24178260
H     -0.42243063     1.82565584    -0.85974283
H     -0.67405704     2.01914415     0.89519397
H     -2.66693037     0.83985927     0.82307104
H     -3.20448203    -0.83889064     0.78292289
H     -2.01870948    -0.32480800     1.99797019
H     -2.57063925    -0.12641553    -1.80028934
H     -0.82349706    -0.20943603    -2.15574160
H      0.16490971    -2.27779779    -0.13336178
H     -1.33346181    -2.72915685     0.72485012
      16
Molecule       6468 -1553.80066908   OCC1(O)CC(=O)C1
O     -0.01034365     1.29542476    -0.30226046
C     -0.04994509    -0.11436395    -0.10504706
C     -1.51012530    -0.46332965     0.14534648
O     -1.99227258     0.25058522     1.25753376
C     -2.39595022    -0.39892592    -1.15075957
C     -2.40290962    -1.93296982    -1.14779975
O     -2.70246827    -2.76676182    -1.95221692
C     -1.77978767    -1.98808275     0.25589097
H      0.90467677     1.58869782    -0.27758184
H      0.33356762    -0.65572464    -0.98299419
H      0.54292262    -0.41059071     0.77239342
H     -1.66525865     1.15394624     1.15293748
H     -3.38723521     0.00711590    -0.92585453
H     -1.99262228     0.09914320    -2.03530878
H     -0.92988010    -2.66113578     0.39888272
H     -2.53066020    -2.19105210     1.02615460
      20
Molecule       6469 -1850.74316989   CC1(CO)CC(O)C1
C     -0.57935528     1.72038431     0.03519756
C     -0.05391013     0.28830993     0.03888561
C     -1.18532397    -0.70576114    -0.21546501
O     -1.71661705    -0.45880056    -1.50997289
C      1.18467264    -0.00723336    -0.86610950
C      1.80698949    -0.82001926     0.29949423
O      3.18696514    -0.73540294     0.55532506
C      0.80132529    -0.14466197     1.27116479
H      0.23280808     2.43752257     0.19283256
H     -1.06520347     1.95214349    -0.91655536
H     -1.31630914     1.86997022     0.83391762
H     -0.80754440    -1.73752691    -0.13792987
H     -1.95721355    -0.58059569     0.56235409
H     -2.43427210    -1.07889289    -1.66680212
H      1.00332795    -0.51289300    -1.81658522
H      1.76258065     0.90406203    -1.05789349
H      1.60348670    -1.88932018     0.19568524
H      3.41768804     0.19681301     0.62810355
H      1.25426886     0.72464486     1.76091961
H      0.32813957    -0.76584404     2.03801367
      22
Molecule       6470 -2036.91142414   CC1CC(C)(CO)C1
C      0.10494170     1.58587992     0.09614131
C      0.06208696     0.06605580     0.04909206
C      1.04522613    -0.67493396    -0.90198799
C      1.32413143    -1.71914264     0.22494035
C      0.51660864    -3.00664954     0.04607432
C      2.80308960    -2.01836168     0.46219753
O      3.05475427    -2.73328464     1.66414882
C      0.66399853    -0.73342943     1.23921282
H      1.12305570     1.94393585     0.28849071
H     -0.22877507     2.02490991    -0.85109458
H     -0.54021345     1.97834798     0.89041321
H     -0.96477767    -0.26275769    -0.14439531
H      0.64566148    -1.05677494    -1.84595831
H      1.93034082    -0.06751324    -1.12356586
H      0.89600830    -3.60006215    -0.79498908
H      0.55214904    -3.62753966     0.94919379
H     -0.53861960    -2.79217393    -0.15104322
H      3.21972258    -2.54739617    -0.41219994
H      3.35505271    -1.07731821     0.56313478
H      2.71180788    -3.62519131     1.55613826
H      1.41346018    -0.15339299     1.78740874
H     -0.03489886    -1.16009633     1.96373338
      20
Molecule       6471 -1857.14941406   CC1CC(C)(CO)O1
C      0.62948415     1.44833614     0.18003124
C      0.04970313     0.05472898     0.03928758
C      0.36855766    -0.74843893    -1.24090653
C      1.04563072    -1.76237146    -0.29009638
C      0.38754151    -3.12707707    -0.16597864
C      2.57023347    -1.85930722    -0.38774797
O      3.11160737    -2.32280963     0.83244052
O      0.73167423    -0.92354868     0.86891833
H      1.68937557     1.46457136    -0.09258795
H      0.09346275     2.15099925    -0.46773237
H      0.53550689     1.79798529     1.21308474
H     -1.01974401     0.07052729     0.28834769
H     -0.49567143    -1.12876286    -1.78759759
H      1.04482782    -0.24847465    -1.93903701
H      0.51118741    -3.69648295    -1.09398822
H      0.85129284    -3.69058306     0.64794801
H     -0.68161217    -3.02416069     0.03877690
H      2.86658982    -2.57057574    -1.16725202
H      2.98108845    -0.87319065    -0.65792845
H      2.72271695    -1.75576170     1.51167051
      20
Molecule       6472 -1854.11352325   CC1CC(O)(CO)C1
C      0.59802668     1.44500660     0.20321180
C     -0.00432410     0.05318198     0.04262930
C      0.71096876    -0.88760205    -0.97750630
C      1.25028967    -1.74566226     0.20211884
O      1.06589956    -3.15395733     0.12810062
C      2.74220505    -1.58162308     0.47407101
O      3.11681870    -2.20942522     1.68241821
C      0.32491494    -0.96594197     1.17820918
H      1.67559584     1.40299738     0.39652834
H      0.44801765     2.04559272    -0.70077242
H      0.13509527     1.97857529     1.04058257
H     -1.07692807     0.15220511    -0.14681244
H      0.01859247    -1.45490096    -1.60593902
H      1.46485711    -0.42917975    -1.62626560
H      0.12401064    -3.34281308     0.17708004
H      3.29673729    -1.99024665    -0.38716449
H      3.00066480    -0.52278361     0.56637976
H      2.73106916    -3.09306396     1.63879194
H      0.80748091    -0.57739532     2.07882984
H     -0.54490692    -1.55619595     1.48585902
      24
Molecule       6473 -2224.84298000   CCC1(C)CC(C)C1
C      0.11555379     1.51808263    -0.17180468
C     -0.01880179     0.01319808     0.08964283
C     -1.45627391    -0.51907601     0.08501723
C     -2.30357153     0.09792097     1.20212282
C     -2.19539577    -0.49415920    -1.29370652
C     -2.65885230    -1.95899204    -1.05787971
C     -2.60564904    -2.93665948    -2.22211482
C     -1.58771129    -2.07625277     0.06221863
H      1.16860559     1.81045651    -0.23118261
H     -0.35973382     1.79976258    -1.11805324
H     -0.34561585     2.11452784     0.62128204
H      0.55299068    -0.53085646    -0.67352454
H      0.45020416    -0.23453873     1.05249877
H     -2.41208813     1.18040427     1.07842204
H     -3.31145096    -0.33006265     1.21839351
H     -1.85088809    -0.08519176     2.18395470
H     -2.97048048     0.26496179    -1.43465866
H     -1.49009387    -0.42648590    -2.12970007
H     -3.66324809    -1.96901917    -0.62096389
H     -1.60972206    -2.94729867    -2.68041942
H     -2.83208458    -3.95846639    -1.89642588
H     -3.32737308    -2.66896396    -3.00241395
H     -0.67282690    -2.55435435    -0.30485749
H     -1.88153853    -2.56507737     0.99608567
      22
Molecule       6474 -2043.49525349   CCC1(C)CC(C)O1
C      0.34324738     1.40573533    -0.21925255
C      0.10053059    -0.07884765     0.07096252
C      0.62459980    -0.54134953     1.43237498
C     -0.06371274     0.14180392     2.61028172
C      0.79526428    -2.07422860     1.59302021
C      2.29141869    -1.75761813     1.79844285
C      3.30359768    -2.39017781     0.86389691
O      2.07211443    -0.35522361     1.51499247
H      1.40235337     1.64617316    -0.08960177
H      0.06084355     1.65008805    -1.24768264
H     -0.23652241     2.05476376     0.44387519
H     -0.97087259    -0.31294779     0.01086471
H      0.59601274    -0.67924904    -0.70075392
H     -1.14489819    -0.03536288     2.58623774
H      0.32549775    -0.24257937     3.55758913
H      0.10946431     1.22124625     2.59160349
H      0.27474085    -2.52851108     2.43806335
H      0.57971754    -2.64545845     0.68651974
H      2.61848018    -1.88627546     2.84044277
H      2.98232485    -2.30076265    -0.17854964
H      4.27630447    -1.89823983     0.96562394
H      3.43191726    -3.45258735     1.10003413
      22
Molecule       6475 -2038.37352120   CCC1(C)CC(O)C1
C     -0.17867144     1.80658085    -0.12010364
C     -0.37071734     0.28628038    -0.17051166
C      0.61458745    -0.46081145    -1.07696217
C      0.46500115    -0.05525685    -2.54755614
C      2.11015786    -0.45966837    -0.61408551
C      2.17220558    -1.97901712    -0.91931512
O      2.90013107    -2.83554680    -0.07456274
C      0.62202609    -2.01557414    -0.90888818
H      0.84028645     2.06712929     0.18701431
H     -0.36241736     2.27518991    -1.09161936
H     -0.86734663     2.26159218     0.59855608
H     -0.27785497    -0.11563816     0.84703719
H     -1.39580743     0.05676819    -0.49356058
H      0.69716293     1.00349705    -2.70071471
H      1.13596123    -0.63110826    -3.19309380
H     -0.55926886    -0.22925188    -2.89763644
H      2.81366955     0.19727497    -1.13250400
H      2.19293136    -0.27846021     0.46430042
H      2.56753913    -2.16583304    -1.92140421
H      2.57821096    -2.70812514     0.82415290
H      0.24707411    -2.31090264     0.07826743
H      0.11577391    -2.61798521    -1.66824736
      22
Molecule       6476 -2041.09314724   CCC1(O)CC(C)C1
C     -0.14294683     1.55144942    -0.02652856
C      0.07766764     0.03492501    -0.05555043
C      0.73328867    -0.51393664     1.20957732
O      2.03406558     0.03799872     1.40461593
C     -0.09145690    -0.51334673     2.53516420
C      0.46677079    -1.93229652     2.84491907
C     -0.47167051    -2.97205779     3.43534887
C      0.87235981    -2.05102232     1.34801128
H      0.80761120     2.09196765     0.04186544
H     -0.64259083     1.89533994    -0.93677241
H     -0.76490098     1.84948135     0.82524348
H     -0.88337017    -0.47330139    -0.20039569
H      0.71008996    -0.23113209    -0.91177486
H      1.92874227     0.96943785     1.62478297
H      0.12508008     0.28741690     3.24858427
H     -1.17023752    -0.53465370     2.34523120
H      1.36677247    -1.84548217     3.46043556
H     -1.37998827    -3.07355940     2.82937533
H      0.00551909    -3.95747667     3.48476737
H     -0.77953123    -2.70150023     4.45189129
H      0.11477986    -2.58023829     0.76070700
H      1.85964392    -2.45389030     1.11271313
      20
Molecule       6477 -1854.48438135   CCC1(O)CC(O)C1
C      0.13499819     1.27449243    -0.41936132
C     -0.16127074    -0.20438920    -0.14864892
C     -1.62614372    -0.49673688     0.19293653
O     -2.04788332     0.18888054     1.35854828
C     -2.59728469    -0.42449210    -1.03440046
C     -2.55668288    -1.96577950    -1.12818694
O     -1.65483748    -2.34644433    -2.15650448
C     -1.94650098    -2.00955333     0.30068417
H      1.18215135     1.41608200    -0.70210331
H     -0.48177084     1.66885449    -1.23453388
H     -0.03822499     1.89559493     0.46760362
H      0.10602528    -0.80271168    -1.02554870
H      0.45739427    -0.55685442     0.68652411
H     -1.89329853     1.13034652     1.22754294
H     -3.57881487    -0.05704125    -0.72698367
H     -2.26463179     0.10395500    -1.93087210
H     -3.52239097    -2.47120706    -1.25390502
H     -1.46440180    -3.28411387    -2.04857273
H     -1.10468361    -2.69085960     0.45704018
H     -2.70479108    -2.18180416     1.06832975
      19
Molecule       6478 -1725.62217434   CN1CC(O)(CO)C1
C     -0.13023867     1.41534590     0.06474274
N      0.12930727    -0.00607410     0.08933479
C      1.14728286    -0.56328904    -0.82557220
C      1.50125175    -1.59146962     0.28158801
O      0.78489082    -2.81252763     0.16410335
C      2.94625535    -1.98618801     0.51198381
O      3.07434478    -2.76970358     1.68277472
C      0.83022671    -0.58521714     1.25498518
H      0.78260855     2.02400150     0.21102444
H     -0.57570941     1.69647799    -0.89544738
H     -0.84217009     1.67696510     0.85476575
H      0.76448819    -0.96053371    -1.77154105
H      1.97983856     0.13181202    -1.03065977
H     -0.15298313    -2.59490413     0.11861842
H      3.31508798    -2.52181834    -0.37833469
H      3.56435221    -1.09427476     0.64985489
H      2.39759838    -3.45379713     1.61014238
H      1.56475004     0.09819574     1.71177579
H      0.18331866    -0.99340334     2.03882859
      22
Molecule       6479 -2034.79985478   COC1(C)CC(C)C1
C      0.49139339     1.78343005    -0.00747473
O      0.54443439     0.39339607    -0.23785392
C      0.63644407    -0.41648412     0.92122951
C      1.95338072    -0.20864295     1.66831149
C     -0.61741426    -0.43634079     1.85388695
C     -0.57573412    -1.99123519     1.81888083
C     -1.88787334    -2.74976052     1.69051532
C      0.35432571    -1.89918110     0.57630908
H      1.44003161     2.18849008     0.37281492
H      0.27736594     2.25636672    -0.96947077
H     -0.30705698     2.05376855     0.69981686
H      2.02083274     0.79169836     2.10759785
H      2.05032613    -0.93073373     2.48491409
H      2.79877395    -0.34625065     0.98637233
H     -0.54371656     0.05600547     2.82743875
H     -1.49346353    -0.05235992     1.32193031
H     -0.01655218    -2.36964072     2.68152695
H     -2.46624824    -2.38790083     0.83282559
H     -1.71576583    -3.82259969     1.54727081
H     -2.50810984    -2.62896242     2.58598755
H     -0.21194602    -1.95730677    -0.35736416
H      1.21183283    -2.57492284     0.51978890
      20
Molecule       6480 -1848.28145025   COC1(C)CC(O)C1
C     -0.00608404     1.32005697     0.11931902
O     -0.05104670    -0.07821532    -0.08820121
C      0.67080346    -0.57177881    -1.22781039
C      0.18820081     0.03694422    -2.53397161
C      2.20331128    -0.61234909    -0.92449439
C      1.99416845    -2.02211501    -0.29539802
O      1.84345223    -2.01334099     1.10613651
C      0.65319976    -2.11619921    -1.07856056
H      1.02175410     1.70925712     0.12029966
H     -0.58527286     1.86854493    -0.63483076
H     -0.45053452     1.50676940     1.10005694
H      0.42391296     1.10356055    -2.60508711
H      0.67067414    -0.46207122    -3.37928650
H     -0.89552725    -0.08376325    -2.63651187
H      2.79892146    -0.64795106    -1.84159513
H      2.61025151     0.15531951    -0.26179146
H      2.75237694    -2.77606053    -0.51819603
H      1.12947416    -1.39055313     1.29581304
H     -0.20031404    -2.53482382    -0.54053445
H      0.76619949    -2.61782791    -2.04339311
      21
Molecule       6481 -1903.97228811   COC1(C)CN(C)C1
C      0.03586504     1.37563326    -0.06844524
O     -0.05813905    -0.01661948     0.13499168
C     -1.36336923    -0.56783646     0.08570168
C     -2.27288205    -0.01652092     1.17563560
C     -1.94562587    -0.65889027    -1.36093300
N     -1.41695752    -2.02957913    -1.46470116
C     -2.22514432    -3.03654374    -2.10816495
C     -1.21444379    -2.10702112    -0.00678829
H      1.10058660     1.60975971    -0.14570012
H     -0.45796121     1.69596734    -0.99756793
H     -0.38682023     1.95506477     0.76454748
H     -2.50786809     1.04034524     1.01391474
H     -3.21913672    -0.56338504     1.20020591
H     -1.79106173    -0.11425893     2.15414828
H     -3.04726856    -0.60538867    -1.36653455
H     -1.55531193     0.03985913    -2.10925473
H     -2.34386748    -2.79633480    -3.17036480
H     -1.73016882    -4.01139953    -2.03996037
H     -3.23728289    -3.13735034    -1.66698187
H     -0.24417679    -2.50656101     0.30467932
H     -2.02006291    -2.63761183     0.52639948
      18
Molecule       6482 -1668.10089135   OCC1(O)CC(O)C1
O      0.02193402     1.13082580    -0.44937454
C     -0.12654619    -0.27357713    -0.23809692
C     -1.58469003    -0.49036368     0.14512327
O     -1.90429472     0.29985002     1.26600275
C     -2.56226021    -0.41954416    -1.07345990
C     -2.57501010    -1.96384934    -1.11773949
O     -1.67963334    -2.41015307    -2.12638859
C     -1.96700939    -1.97973841     0.31458917
H      0.95640508     1.33040145    -0.54985226
H      0.11583731    -0.84955051    -1.13938682
H      0.51333579    -0.61527972     0.58995528
H     -1.46826600     1.14999946     1.11973798
H     -3.52528532    -0.01034198    -0.76171254
H     -2.21691208     0.08207659    -1.97923304
H     -3.55490325    -2.44371523    -1.23049189
H     -1.54361639    -3.35521597    -2.00172793
H     -1.16147898    -2.69635529     0.50539713
H     -2.73272623    -2.07993960     1.08785538
      19
Molecule       6483 -1799.69339206   CC(=N)OC1(C)CC1
C      1.64264582     0.98539158    -2.25970132
C      1.52039918    -0.50531798    -2.06223889
N      2.37666086    -1.40713807    -2.31667154
O      0.30305207    -0.79028408    -1.54284715
C     -0.02994384    -2.14877243    -1.27370753
C      0.65091656    -2.72130223    -0.05480209
C     -1.47068933    -2.45132481    -1.56630966
C     -0.37412837    -3.00048206    -2.45790187
H      0.84399723     1.34619833    -2.91495178
H      1.53015105     1.50168708    -1.30136927
H      2.60901139     1.24527111    -2.69458457
H      3.22071806    -0.99003025    -2.70295819
H      0.45642612    -2.09441008     0.82211336
H      0.26529551    -3.72361561     0.15296498
H      1.72906316    -2.78948967    -0.21268168
H     -1.99498633    -3.12709034    -0.89953263
H     -2.07236407    -1.63933947    -1.95820546
H     -0.25539862    -2.55801819    -3.43926655
H     -0.13430724    -4.05682409    -2.40896513
      20
Molecule       6484 -1920.92759397   CC(=O)CC1(C)CC1
C      1.90802874    -0.35623111    -3.32001597
C      1.80853936    -0.67746816    -1.84003918
O      2.79294623    -0.80711839    -1.14774037
C      0.40487370    -0.85784951    -1.26107832
C     -0.03317020    -2.32484629    -1.26516546
C      0.81470866    -3.25275491    -0.41439554
C     -1.51789445    -2.59543297    -1.32315457
C     -0.65302858    -2.88053291    -2.52858727
H      1.36562966    -1.10308966    -3.90988272
H      1.43721020     0.61252490    -3.52526475
H      2.95411236    -0.32683109    -3.62727383
H      0.42588890    -0.48955145    -0.22951791
H     -0.31761627    -0.26043352    -1.82759837
H      0.79714085    -2.94229660     0.63659789
H      0.43843532    -4.27893724    -0.46793657
H      1.86042682    -3.25416121    -0.73460765
H     -1.90037028    -3.43805331    -0.75674158
H     -2.19627038    -1.75009527    -1.37212082
H     -0.76086421    -2.22792898    -3.38884231
H     -0.45161690    -3.91534811    -2.78427511
      19
Molecule       6485 -1797.03777199   CC(=O)CC1(C)CN1
C      0.36575851     1.00751038    -1.18279377
C     -0.85924369     0.11935461    -1.05013399
O     -1.82429574     0.45555566    -0.40419371
C     -0.82177823    -1.23090110    -1.77312469
C      0.21958004    -2.19105772    -1.20630644
C      0.04727894    -2.53739315     0.25919089
C      0.81312788    -3.19836916    -2.12254092
N      1.62620063    -2.06174311    -1.64362409
H      1.25632663     0.49062816    -0.80922702
H      0.55149265     1.24313076    -2.23745970
H      0.21247613     1.93188534    -0.62493724
H     -1.82214260    -1.66586333    -1.68630011
H     -0.61454353    -1.06011251    -2.83773568
H     -0.91296959    -3.03610620     0.42894726
H      0.85077328    -3.19979831     0.58860534
H      0.06974164    -1.64066827     0.88769498
H      1.11271215    -4.16887086    -1.73624396
H      0.49140720    -3.20705807    -3.16087114
H      1.70426437    -1.37017421    -2.38567890
      18
Molecule       6486 -1736.47557812   CC(=O)CC1(C)CO1
C      0.68571990     1.07106315    -1.30691544
C     -0.39259773     0.17870347    -0.73053315
O     -0.92059675     0.39223852     0.33697912
C     -0.75418218    -1.05763989    -1.55931590
C      0.14335100    -2.23482971    -1.17952968
C     -0.05503286    -2.80678912     0.20639335
C      0.71309856    -3.07208470    -2.24606123
O      1.51405778    -2.08292314    -1.59258485
H      1.55280479     0.46213473    -1.58414072
H      0.32212021     1.54394347    -2.22743470
H      0.96474616     1.84180180    -0.58762771
H     -1.79696658    -1.31489540    -1.35223060
H     -0.63982345    -0.84694540    -2.62653563
H     -1.04411531    -3.26926719     0.29104566
H      0.70554883    -3.56294935     0.41423586
H      0.00801220    -2.02286991     0.96581160
H      0.98561071    -4.10479218    -2.03165734
H      0.46977662    -2.86560128    -3.28769487
      18
Molecule       6487 -1739.01573645   CC(=O)CC1(O)CC1
C      2.33804393     0.18276185    -2.59654039
C      1.88392812    -1.07950959    -1.89337178
O      2.64344954    -2.00914325    -1.70791843
C      0.43532148    -1.11448338    -1.41724077
C     -0.05346503    -2.51267964    -1.09153730
O      0.67966494    -3.14891807    -0.08675865
C     -1.51914500    -2.81197312    -1.08853595
C     -0.63796780    -3.36877437    -2.19226155
H      1.84395243     0.25498393    -3.57280404
H      2.04491848     1.07143863    -2.02733983
H      3.41902601     0.16595537    -2.73942314
H      0.38478053    -0.48286180    -0.51709523
H     -0.20477611    -0.62981550    -2.16343170
H      1.58822361    -3.18292761    -0.42204533
H     -1.86121825    -3.50345303    -0.32727542
H     -2.21800407    -2.01839374    -1.33138376
H     -0.73734839    -2.95611574    -3.19120646
H     -0.40429403    -4.42622060    -2.15598009
      19
Molecule       6488 -1815.84674081   CC(=O)NC1(C)CC1
C      1.66212107     1.15077790    -2.11631612
C      1.46733061    -0.35900779    -2.06864718
O      2.33210451    -1.14004447    -2.41879369
N      0.24770684    -0.76697822    -1.59477665
C     -0.06584086    -2.15237164    -1.34651881
C      0.63423557    -2.76451670    -0.14898096
C     -1.47899332    -2.56201678    -1.68192842
C     -0.33231582    -3.00441241    -2.55939224
H      0.72149505     1.70773128    -2.14629285
H      2.22461773     1.46933002    -1.23231285
H      2.25959851     1.39703732    -2.99540099
H     -0.37060571    -0.07174034    -1.20725169
H      0.37769769    -2.23046452     0.77321413
H      0.34603894    -3.81249924    -0.02357863
H      1.71768970    -2.71983293    -0.28865103
H     -1.95603168    -3.29323269    -1.03857601
H     -2.14825395    -1.80312483    -2.07335960
H     -0.22504361    -2.53581464    -3.52944378
H     -0.01983916    -4.04173200    -2.52117420
      18
Molecule       6489 -1751.24338596   CC(=O)OC1(C)CC1
C      1.64572993     0.99419111    -2.23001909
C      1.50159264    -0.49538997    -2.02301861
O      2.34657787    -1.31924376    -2.25911693
O      0.27241378    -0.77892813    -1.52473510
C     -0.03299789    -2.15015855    -1.26462633
C      0.65818954    -2.70725115    -0.04499019
C     -1.45903463    -2.49251079    -1.57750417
C     -0.33617634    -3.00277787    -2.45984134
H      0.85693510     1.36153604    -2.89234505
H      1.53546297     1.51593662    -1.27494768
H      2.62429418     1.20759338    -2.65822824
H      0.43895299    -2.09303731     0.83483439
H      0.30611896    -3.72324667     0.15457876
H      1.73965309    -2.73977299    -0.19499529
H     -1.97050634    -3.18898804    -0.92239731
H     -2.08061437    -1.69656146    -1.97099861
H     -0.22219339    -2.55133393    -3.43796755
H     -0.06638961    -4.05198641    -2.41473398
      19
Molecule       6490 -1816.78110241   CC1(CC(N)=O)CC1
C      0.02642718     1.60879293     0.20398682
C     -0.07801972     0.13046258    -0.12714900
C     -1.36605330    -0.28202770    -0.82515035
C     -2.67329205    -0.03693740    -0.06206790
N     -2.62464271    -0.28696511     1.28013036
O     -3.69427037     0.30726272    -0.62401864
C      1.18613643    -0.58057192    -0.54038603
C      0.58219968    -0.86144233     0.81516790
H      0.98034769     1.83868971     0.68835501
H     -0.04264038     2.21681635    -0.70517059
H     -0.77738829     1.92670129     0.87676101
H     -1.47564681     0.24690273    -1.77657509
H     -1.33090252    -1.35278346    -1.06349496
H     -1.75589753    -0.46991202     1.75080911
H     -3.45201204    -0.10570942     1.82417014
H      1.11845200    -1.35570375    -1.29622638
H      2.10445691    -0.00428916    -0.57763786
H      1.09536243    -0.47588100     1.69036790
H      0.11430778    -1.82970951     0.96562742
      18
Molecule       6491 -1696.18068507   CC1(CC(N)=O)CN1
C      0.01930038     1.66058754    -0.09414857
C     -0.21498326     0.16387688    -0.07435822
C     -1.57259788    -0.27356315     0.46400642
C     -1.73041874    -0.01315533     1.96721223
N     -0.84785497    -0.71743378     2.73387683
O     -2.57766941     0.72883314     2.42599634
C      0.47706953    -0.68796598    -1.07530375
N      0.90125241    -0.71739219     0.33984629
H      1.01631342     1.90009606    -0.47839178
H     -0.71677465     2.16199949    -0.73119946
H     -0.07419796     2.08601771     0.91082957
H     -2.37514046     0.26633919    -0.04315333
H     -1.70533741    -1.34440926     0.27881442
H     -0.05232654    -1.15585471     2.28971674
H     -0.82069104    -0.51550970     3.72029970
H      0.00918832    -1.60090031    -1.43295489
H      1.13292601    -0.20563649    -1.79535579
H      1.75039481    -0.16949648     0.45432007
      17
Molecule       6492 -1633.46550621   CC1(CC(N)=O)CO1
C      0.38987329     1.43367859    -0.03643077
C     -0.09582533     0.00185228    -0.03948859
C     -1.53003732    -0.22294139     0.41520162
C     -1.74922512     0.08312451     1.90388903
N     -0.95889259    -0.65224164     2.73766979
O     -2.57704721     0.88181255     2.29548186
C      0.54760761    -0.99330302    -0.91100785
O      0.84615039    -0.95822840     0.48968678
H      0.25821418     1.88522390     0.95197714
H      1.44905842     1.48053687    -0.29984448
H     -0.17917210     2.03309210    -0.75443605
H     -2.21195639     0.42047928    -0.14477710
H     -1.81034269    -1.26521520     0.22980313
H     -0.18000331    -1.17497921     2.36713119
H     -0.98869081    -0.43830000     3.72131436
H     -0.01464631    -1.86261152    -1.24877819
H      1.36744095    -0.69189800    -1.56135871
      18
Molecule       6494 -1704.44812233   CC1(CC1)NC(N)=O
C      0.05470676     1.47252496    -0.30544787
C      0.01618911    -0.00776789     0.02134549
C      1.27365520    -0.83489559    -0.09773188
C      0.70884800    -0.50465374     1.26280883
N     -1.19793865    -0.68686137    -0.34961680
C     -2.37824831    -0.48491923     0.32908794
N     -3.47725187    -1.13112814    -0.23208620
O     -2.45503697     0.14841897     1.36545497
H      1.00552367     1.91718715     0.00341388
H     -0.06422268     1.64238610    -1.38198328
H     -0.75314678     1.98909061     0.22037513
H      1.17651678    -1.85691452    -0.44817903
H      2.17686317    -0.33115765    -0.42437320
H      1.22489847     0.22625476     1.87489810
H      0.22184324    -1.29647306     1.81731636
H     -1.21992268    -1.14328076    -1.24745902
H     -3.49758762    -1.26842637    -1.23127994
H     -4.34898187    -0.80095922     0.15291807
      17
Molecule       6495 -1641.92056880   CC1(CC1)OC(N)=O
C     -0.05077367     1.63245008    -0.58950023
C     -0.04449397     0.19225250    -0.14094881
C      1.18551581    -0.65806115    -0.26252644
C      0.66948101    -0.24493999     1.10211903
O     -1.23518123    -0.51824128    -0.47061780
C     -2.34018247    -0.23869499     0.27502623
N     -3.37111836    -1.04125292    -0.13044649
O     -2.39688426     0.56631253     1.17316433
H      0.91931129     2.09512401    -0.38673068
H     -0.24057372     1.69907679    -1.66620558
H     -0.82099555     2.19501532    -0.05713556
H      1.04239057    -1.69070064    -0.55885319
H      2.08790692    -0.19445376    -0.64562309
H      1.21279152     0.50574691     1.66501823
H      0.19196973    -1.00438246     1.70926239
H     -3.29716489    -1.51280042    -1.01576031
H     -4.28714253    -0.77928163     0.19053111
      17
Molecule       6496 -1630.85820437   NC(=O)CC1(O)CC1
N     -1.85277164    -0.61520026    -2.37315431
C     -2.70811137    -0.68401394    -1.31414313
O     -3.90758085    -0.50639829    -1.41099915
C     -2.03270548    -0.95927895     0.03559165
C     -1.14356002    -2.18554413     0.06224081
O      0.04351749    -1.93666067    -0.66945135
C     -1.06813791    -3.03486856     1.30024363
C     -1.75162995    -3.55959608     0.04471363
H     -2.25371106    -0.52389615    -3.29237385
H     -0.90149131    -0.93308996    -2.26602607
H     -1.43103054    -0.08720939     0.32008912
H     -2.83715168    -1.06440171     0.76432987
H      0.47376465    -2.77630752    -0.85823425
H     -0.10007340    -3.45500097     1.55388224
H     -1.68016722    -2.77434863     2.15688932
H     -2.83278112    -3.64551014     0.03474226
H     -1.24313312    -4.33875002    -0.51620590
      24
Molecule       6498 -2219.83294440   CC(C)CC1(C)CC1
C     -0.98457344     0.54155365     0.09150329
C      0.54647306     0.56707919    -0.02940943
C      1.19442049     0.22432448     1.31866627
C      0.99068412    -0.34444000    -1.19460113
C      2.48069383    -0.37944022    -1.54166607
C      3.32356964    -1.39883590    -0.79161318
C      2.86351080    -0.15324489    -2.98892070
C      3.14591358     0.91332303    -1.95918194
H     -1.46717989     0.82284092    -0.85065665
H     -1.34006108    -0.46094237     0.35928784
H     -1.33201482     1.23292906     0.86641095
H      0.84257247     1.59397280    -0.28504025
H      1.00699617    -0.82024363     1.59579231
H      2.27584103     0.38137435     1.30240339
H      0.78355883     0.85469418     2.11489152
H      0.65443634    -1.37110920    -0.98953890
H      0.43281494    -0.02274127    -2.08293019
H      2.94906166    -2.41446675    -0.96825924
H      4.36502364    -1.36835627    -1.12797301
H      3.32195062    -1.23185145     0.28911748
H      3.70249861    -0.71327880    -3.38915127
H      2.07213454     0.03141680    -3.70805978
H      2.54494437     1.81632013    -1.98918305
H      4.17584300     1.08184355    -1.66183908
      22
Molecule       6499 -2036.77713712   CC(C)CC1(C)CO1
C      0.25216419     1.62783847     0.03916469
C      0.04485566     0.10879803    -0.04186362
C      0.73045327    -0.46918253    -1.28771343
C      0.54939757    -0.61727477     1.22188215
C     -0.14221912    -0.24695676     2.52397970
C     -1.64061381    -0.45438690     2.59890860
C      0.64013364    -0.26992924     3.77052200
O      0.31845227     0.97082965     3.13933687
H      1.31782352     1.86802574     0.13249247
H     -0.12241742     2.11830773    -0.86567026
H     -0.25454936     2.06559371     0.90223143
H     -1.03222858    -0.08463891    -0.14008102
H      1.81544913    -0.31601094    -1.24269129
H      0.55027884    -1.54533873    -1.38446038
H      0.36576258     0.01588176    -2.19908149
H      0.43928211    -1.70087818     1.07640102
H      1.62297526    -0.42326885     1.33733645
H     -1.89939651    -1.49882348     2.39281757
H     -2.01428477    -0.19253504     3.59174179
H     -2.16309943     0.16996641     1.86764111
H      0.13884598    -0.45530083     4.72021918
H      1.69331092    -0.54890437     3.74494737
      22
Molecule       6500 -2035.82897031   CC(C)CC1(O)CC1
C     -0.82470741     0.79668927     1.02559599
C      0.66209785     0.49655557     0.78697803
C      1.22797647    -0.35685300     1.93146845
C      0.85775987    -0.15136319    -0.60069944
C      2.28061556    -0.18043152    -1.13138428
O      3.19194152    -0.97833865    -0.41073520
C      2.52350853    -0.07594357    -2.61878662
C      2.89981652     1.06395533    -1.68977313
H     -1.23152873     1.46114247     0.25548900
H     -1.41780792    -0.12615269     1.01513624
H     -0.97925289     1.27561404     1.99822307
H      1.20220181     1.45363053     0.77808395
H      0.70608783    -1.32118345     1.98711791
H      2.29107635    -0.55714422     1.79136583
H      1.08872488     0.14548520     2.89488042
H      0.45977337    -1.17821166    -0.58232931
H      0.24443495     0.39118585    -1.33075236
H      2.91119607    -1.89603012    -0.50179206
H      3.33663352    -0.66918457    -3.02199630
H      1.67577226     0.05270192    -3.28352017
H      2.30560805     1.97095431    -1.71567023
H      3.95404560     1.21475680    -1.48944666
      22
Molecule       6501 -2034.02613560   CC(C)OC1(C)CC1
C     -0.16861658     1.49782994    -0.31239464
C      0.04628986     0.02414996     0.03677752
C      0.99778987    -0.66076817    -0.94292024
O      0.62025017    -0.08511143     1.34737874
C     -0.21345023    -0.58089413     2.35794298
C     -1.28440562     0.37342510     2.84347138
C     -0.48194964    -2.06935052     2.36501696
C      0.49890079    -1.45424839     3.34618895
H      0.78458996     2.03491855    -0.27381458
H     -0.58179764     1.60251296    -1.32122951
H     -0.85538011     1.97673227     0.39019961
H     -0.91873668    -0.50083317     0.02440553
H      1.98456537    -0.18855721    -0.89923217
H      1.11714991    -1.71865791    -0.69310860
H      0.62543533    -0.58661308    -1.96978651
H     -2.01796183     0.58937072     2.05897125
H     -1.82627506    -0.05126020     3.69365514
H     -0.83492413     1.32041659     3.16018052
H     -1.43680420    -2.42467682     2.73811697
H     -0.06630920    -2.65716256     1.55480867
H      1.55317087    -1.62651918     3.16443931
H      0.21886357    -1.38920188     4.39194762
      22
Molecule       6502 -2036.32909535   CC(O)CC1(C)CC1
C     -0.03948423     1.20252695     3.33967946
C     -0.15215848    -0.28125244     2.98281935
O     -1.51826055    -0.64229765     2.77106181
C      0.62058374    -0.62235359     1.70373505
C      0.81285411    -2.10745317     1.42044935
C     -0.42665379    -2.88874792     1.01999225
C      2.11537010    -2.51169765     0.76856478
C      1.87071922    -2.82778882     2.22596470
H     -0.41633884     1.82319919     2.52028907
H     -0.62668985     1.43213725     4.23673940
H      0.99873561     1.48453372     3.54324173
H      0.26656087    -0.87941256     3.80915368
H     -2.00405122    -0.44749073     3.57864363
H      0.10548452    -0.14325018     0.86025161
H      1.60694988    -0.14975171     1.78033776
H     -0.87170675    -2.47015175     0.10935057
H     -0.17633132    -3.93542430     0.81766006
H     -1.18874440    -2.85401133     1.80099041
H      2.09559448    -3.33158583     0.05799822
H      2.83787165    -1.73809904     0.52866468
H      2.42868016    -2.26373398     2.96699019
H      1.69047439    -3.86090729     2.50400245
      20
Molecule       6503 -1851.34432397   CC(O)CC1(C)CO1
C     -0.04915544     1.56880386     0.20243198
C     -0.09317439     0.04255073     0.11999275
O     -0.04445196    -0.39203051    -1.23982188
C      0.99964800    -0.61118722     0.98452138
C      0.82054453    -2.10870284     1.18741743
C      1.08205736    -3.01787546     0.00551276
C      0.93713381    -2.65448620     2.54966736
O     -0.34769195    -2.44068310     1.96076266
H      0.92799226     1.95020363    -0.12191025
H     -0.81602205     2.00141245    -0.44565940
H     -0.21958990     1.91897176     1.22530647
H     -1.06426782    -0.31061715     0.48383449
H      0.76995456    -0.05027298    -1.62601950
H      1.98408496    -0.41043013     0.53766532
H      0.99349822    -0.12410373     1.96578843
H      2.12936131    -2.94277221    -0.30942023
H      0.87610523    -4.05710867     0.27416176
H      0.45501522    -2.73372188    -0.84171920
H      1.21729663    -3.69831129     2.69027686
H      1.18665303    -1.99648369     3.38197364
      20
Molecule       6504 -1851.88900219   CC(O)CC1(O)CC1
C      0.15531811     1.57320892    -0.09866781
C     -0.10008115     0.07814259     0.07018215
O      0.24925303    -0.64777431    -1.11759603
C      0.58473828    -0.50335599     1.32096175
C      0.65671695    -2.02488639     1.28812598
O     -0.50191724    -2.65003200     0.80716421
C      1.97467761    -2.70900283     0.99561060
C      1.35862048    -2.76426702     2.38190030
H      1.22635790     1.77405409    -0.22462551
H     -0.37066702     1.95469015    -0.97786260
H     -0.18597949     2.12989050     0.78040493
H     -1.17746604    -0.09304947     0.16343244
H      1.20890928    -0.63260142    -1.20571067
H      1.59838544    -0.09305772     1.42116041
H      0.02224788    -0.16720026     2.20141473
H     -0.54117651    -2.42041915    -0.13210943
H      1.93325262    -3.61427533     0.40043623
H      2.86663862    -2.10655493     0.85286271
H      1.82334764    -2.19317895     3.17869087
H      0.91514158    -3.70345320     2.69128092
      20
Molecule       6505 -1942.63942159   CC1(C)CC1(C)C#C
C     -0.05640211     1.52725344    -0.02604514
C     -0.00315219     0.00969342    -0.00729156
C     -1.24783482    -0.62967216    -0.59545993
C      1.31686147    -0.67755316    -0.23511193
C      0.69955558    -0.70551402     1.16245956
C      1.37057665     0.08374839     2.28198167
C      0.14770730    -1.95508616     1.62044636
C     -0.29624150    -2.98702046     2.05325029
H      0.86992686     1.99278853     0.31588292
H     -0.23882947     1.87865402    -1.04833243
H     -0.87408943     1.90205552     0.60041405
H     -1.37279875    -0.32243377    -1.64030872
H     -1.20177325    -1.71969426    -0.56193490
H     -2.14455543    -0.31838269    -0.04729564
H      1.32792988    -1.60410202    -0.79841296
H      2.20503755    -0.06534278    -0.35825401
H      1.86903331     0.98024140     1.90819212
H      0.64179724     0.38742644     3.04035231
H      2.12528321    -0.53643640     2.77523318
H     -0.69020079    -3.90067949     2.42329283
      19
Molecule       6506 -1861.42024351   CC1(C)CC1(C)C#N
C     -0.05905926     1.52411456    -0.02845268
C     -0.00264439     0.00703740    -0.00892374
C     -1.25029096    -0.64284258    -0.58023861
C      1.31585543    -0.67924981    -0.23546131
C      0.70844673    -0.69131266     1.16623232
C      1.37667270     0.08722797     2.29307314
C      0.15015238    -1.94436205     1.61479744
N     -0.29147772    -2.94246831     2.00061904
H      0.86740471     1.99132502     0.31053152
H     -0.24410708     1.87104510    -1.05119442
H     -0.87668546     1.89651158     0.59863172
H     -1.38375243    -0.34252903    -1.62546154
H     -1.20146852    -1.73321055    -0.54405448
H     -2.14262426    -0.33123549    -0.02631041
H      1.32811164    -1.61141431    -0.78919463
H      2.20609160    -0.07074913    -0.35916136
H      1.87653361     0.98089731     1.91647373
H      0.64705833     0.39458053     3.04851653
H      2.13006960    -0.53386722     2.78655592
      18
Molecule       6507 -1736.59480492   CC1(C)CC1(N)C#N
C      0.01870905     1.50391792     0.02287756
C      0.01551631    -0.01180778    -0.00030787
C     -1.25573190    -0.61824991    -0.56405229
C      1.31429966    -0.73188470    -0.24646197
C      0.74129561    -0.73788042     1.16070350
N      1.45454445    -0.05508159     2.21101466
C      0.14919022    -1.97796797     1.62273676
N     -0.34892185    -2.95367816     1.99487044
H      0.92708956     1.91265032     0.47146655
H     -0.05549816     1.89759772    -0.99672443
H     -0.83811005     1.88876894     0.58777256
H     -1.39189234    -0.30827631    -1.60644566
H     -1.23886379    -1.70994165    -0.53596545
H     -2.13298131    -0.28457035     0.00102558
H      1.29872690    -1.66302811    -0.80138123
H      2.21817414    -0.14589070    -0.38547314
H      2.22655454     0.49052447     1.85306346
H      0.84836929     0.55248958     2.75104049
      18
Molecule       6508 -1755.83173520   CC1(C)CC1(O)C#C
C     -0.02892597     1.51953929     0.07466123
C     -0.00819510     0.00363006     0.00868036
C     -1.24952483    -0.60898657    -0.61046239
C      1.31768738    -0.68321323    -0.23068101
C      0.67485333    -0.73677175     1.15200692
O      1.21981294     0.08595843     2.15325398
C      0.15308276    -1.98914861     1.63670397
C     -0.24429779    -3.03654216     2.07660666
H      0.85821209     1.91510240     0.56983850
H     -0.08128947     1.93675288    -0.93748089
H     -0.90717250     1.87181530     0.62678320
H     -1.36000954    -0.27034112    -1.64697519
H     -1.20962448    -1.70056475    -0.61124535
H     -2.14901034    -0.30792017    -0.06207043
H      1.33714462    -1.59339324    -0.82027956
H      2.20424278    -0.06204299    -0.30466002
H      1.94904375    -0.39639977     2.55869138
H     -0.60862718    -3.95605262     2.46302157
      17
Molecule       6509 -1673.18434556   CC1(C)CC1(O)C#N
C     -0.03638229     1.51582570     0.07464293
C     -0.00423592     0.00048743     0.00569582
C     -1.24753263    -0.62725591    -0.59543614
C      1.32219964    -0.67905868    -0.23718734
C      0.69453553    -0.72466054     1.15094986
O      1.23069861     0.07651884     2.16254408
C      0.16529225    -1.98681783     1.62404412
N     -0.23290854    -2.99847887     2.02019128
H      0.85125603     1.91917783     0.56274099
H     -0.09980157     1.93096975    -0.93708754
H     -0.91348492     1.85877018     0.63343273
H     -1.37200126    -0.29059427    -1.63039642
H     -1.19936805    -1.71892669    -0.59932016
H     -2.14207115    -0.33342472    -0.03625164
H      1.34524066    -1.59439029    -0.81840266
H      2.20782777    -0.05725993    -0.31575116
H      2.03081191    -0.34850638     2.49263067
      19
Molecule       6510 -1821.33305610   CC1(C)NC1(C)C#C
C     -0.04869150     1.53151506    -0.04758381
C     -0.03749286     0.01617177     0.03393408
C     -1.25370805    -0.62637963    -0.60441878
N      1.27887955    -0.61081037    -0.17061793
C      0.65594836    -0.68476176     1.18145826
C      1.38717454     0.06435359     2.28514691
C      0.13893449    -1.96129043     1.61420056
C     -0.25115367    -3.02544994     2.01990293
H      0.89163040     1.96790996     0.28884059
H     -0.20323696     1.84295887    -1.08685533
H     -0.86621708     1.94861949     0.55037588
H     -1.27454552    -0.40084174    -1.67702064
H     -1.25662658    -1.71040931    -0.47487260
H     -2.17806844    -0.23326291    -0.16722367
H      1.17182930    -1.50761485    -0.64060694
H      1.85149528     0.97351576     1.90301720
H      0.70121323     0.32661930     3.09662030
H      2.17647572    -0.56868623     2.70129126
H     -0.60383012    -3.96423697     2.36900227
      18
Molecule       6511 -1738.93353271   CC1(C)NC1(C)C#N
C     -0.05885497     1.52754966    -0.04751932
C     -0.03477906     0.01289596     0.03143315
C     -1.25075438    -0.64692240    -0.59057426
N      1.28437204    -0.60384941    -0.17148971
C      0.67528837    -0.67065110     1.18064880
C      1.40154521     0.06409750     2.29459183
C      0.14915956    -1.95287782     1.60264576
N     -0.24680328    -2.98021195     1.95977084
H      0.87917974     1.97075429     0.28626443
H     -0.21912759     1.83607406    -1.08623737
H     -0.87853680     1.93585725     0.55272052
H     -1.28891619    -0.41580291    -1.66093782
H     -1.23896118    -1.73269059    -0.47112234
H     -2.17345041    -0.26958737    -0.13764329
H      1.19566407    -1.50114467    -0.64434069
H      1.85129388     0.98229193     1.91809824
H      0.71614679     0.30938775     3.11128649
H      2.20144377    -0.56387089     2.69744519
      18
Molecule       6512 -1759.32068785   CC1(C)OC1(C)C#C
C     -0.04088829     1.54036047    -0.05642733
C     -0.06264732     0.02966808     0.06183104
C     -1.24096118    -0.62327472    -0.63038173
O      1.19600069    -0.62983916    -0.14163038
C      0.62851583    -0.67342017     1.18438262
C      1.40964310     0.04733139     2.26862173
C      0.14824993    -1.97262003     1.61029212
C     -0.22478033    -3.03770969     2.02570625
H      0.87019699     1.97679766     0.35188702
H     -0.10275741     1.82385978    -1.11277627
H     -0.90336364     1.97992358     0.45570546
H     -1.21401196    -0.39172529    -1.70063972
H     -1.22327943    -1.70628811    -0.50696632
H     -2.18515748    -0.24034770    -0.22848160
H      1.80421559     0.99964973     1.91496914
H      0.77410238     0.22518884     3.14151894
H      2.25111604    -0.57482211     2.58724137
H     -0.55815656    -3.98327656     2.37617714
      17
Molecule       6513 -1676.13301256   CC1(C)OC1(C)C#N
C     -0.04461449     1.53529100    -0.06353131
C     -0.06368752     0.02656618     0.06397003
C     -1.24276410    -0.64280859    -0.60976570
O      1.19940588    -0.63243117    -0.13098193
C      0.64393286    -0.65433837     1.18927384
C      1.41789521     0.05360297     2.28354097
C      0.15177646    -1.96128406     1.61165544
N     -0.23133855    -2.98456672     1.98928315
H      0.87094752     1.97452040     0.33179820
H     -0.11827075     1.80995569    -1.12091481
H     -0.90224748     1.97554137     0.45519746
H     -1.23090421    -0.41311452    -1.68017623
H     -1.21507309    -1.72642822    -0.48816612
H     -2.18471576    -0.26862609    -0.19590366
H      1.78759260     1.01945591     1.94143246
H      0.78437361     0.20380649     3.16277513
H      2.27497499    -0.55626266     2.58327660
      17
Molecule       6514 -1613.43916902   CC1(N)CC1(N)C#N
C      0.04428773     1.53623032     0.00474297
C      0.03300320     0.02217063    -0.02439849
N     -1.21881181    -0.50355662    -0.51223703
C      1.33913210    -0.70810416    -0.25801970
C      0.72433219    -0.72089406     1.13657908
N      1.40321589    -0.06020073     2.22044886
C      0.10118406    -1.96588986     1.54143358
N     -0.43730949    -2.94650411     1.83816873
H      0.98153832     1.93829760     0.39610604
H     -0.08689746     1.92704825    -1.01033101
H     -0.78575994     1.90907529     0.61193233
H     -1.23554165    -0.50284650    -1.52771671
H     -1.37649067    -1.45775020    -0.20447592
H      1.31798747    -1.63619219    -0.81772753
H      2.25615132    -0.13587103    -0.36623263
H      2.20000643     0.47150855     1.89725827
H      0.78547969     0.55844528     2.73418458
      16
Molecule       6515 -1549.43571322   CC1(N)CC1(O)C#N
C     -0.01984734     1.54556984     0.06104921
C      0.00841349     0.03338859    -0.00859639
N     -1.22159895    -0.51552919    -0.52550745
C      1.34331948    -0.65546252    -0.24152492
C      0.67682127    -0.70958400     1.13441568
O      1.19047912     0.06395858     2.17494216
C      0.11621099    -1.97870056     1.55067473
N     -0.31933804    -3.00136709     1.87292376
H      0.88311993     1.94449114     0.52361030
H     -0.10405885     1.95812781    -0.95073212
H     -0.88879800     1.87574369     0.63562655
H     -1.28351523    -0.34548358    -1.52521262
H     -1.27914020    -1.51921647    -0.38535764
H      1.36202363    -1.56855110    -0.82640750
H      2.24048411    -0.04707327    -0.29266337
H      1.99308114    -0.36069174     2.50010155
      18
Molecule       6516 -1755.06742866   CC1(O)CC1(C)C#C
C     -0.07382684     1.54918574    -0.04381555
C      0.01040697     0.03900653    -0.00132640
O     -1.15827796    -0.58839802    -0.45436680
C      1.31016832    -0.67924107    -0.24991834
C      0.68802925    -0.69307579     1.15316958
C      1.37885490     0.08089061     2.26959372
C      0.09259238    -1.92649201     1.59722730
C     -0.36836601    -2.94738365     2.03497847
H      0.84018335     2.03222069     0.30729990
H     -0.24268304     1.88044978    -1.07593188
H     -0.91349202     1.90219946     0.56266469
H     -1.20483121    -0.46759420    -1.40940278
H      1.26504865    -1.60398610    -0.81294157
H      2.21720082    -0.09722903    -0.37979052
H      1.89196619     0.96862908     1.89265071
H      0.65918817     0.39635290     3.03129915
H      2.12412772    -0.55538880     2.75601033
H     -0.79433065    -3.84826491     2.40041877
      17
Molecule       6517 -1673.72902378   CC1(O)CC1(C)C#N
C     -0.07070051     1.55369611    -0.04944936
C      0.00950019     0.04417583    -0.00119157
O     -1.16270422    -0.59102371    -0.42619683
C      1.30288489    -0.68308151    -0.24742809
C      0.69059670    -0.67570165     1.15876247
C      1.38385497     0.08149254     2.28300923
C      0.07938132    -1.90891368     1.59457621
N     -0.37518150    -2.89269846     1.99851738
H      0.84870689     2.03494338     0.28973409
H     -0.24866276     1.87776820    -1.08161798
H     -0.90353157     1.91053652     0.56342248
H     -1.22046895    -0.50675676    -1.38453535
H      1.25373449    -1.61302706    -0.80137731
H      2.21508852    -0.11000646    -0.37764956
H      1.89667715     0.96816967     1.90516038
H      0.66660165     0.39721919     3.04625255
H      2.12961667    -0.55809502     2.76366388
      16
Molecule       6518 -1548.54464977   CC1(O)CC1(N)C#N
C      0.07248470     1.53473234     0.00093481
C      0.03912673     0.02428716     0.01420170
O     -1.18376944    -0.52765119    -0.37555981
C      1.27771644    -0.78399638    -0.27138530
C      0.73316055    -0.74082278     1.15150755
N      1.51797282    -0.10507256     2.17803267
C      0.05532581    -1.93228826     1.62446553
N     -0.48047369    -2.87057563     2.03521658
H      1.00447924     1.92956241     0.41203167
H     -0.02389674     1.90732241    -1.02513072
H     -0.76343227     1.93311247     0.58410441
H     -1.23383009    -0.51361164    -1.33792384
H      1.15896191    -1.71388331    -0.81475176
H      2.21730508    -0.26788786    -0.44422254
H      2.27695998     0.43968950     1.79087784
H      0.95244671     0.49562035     2.76801596
      16
Molecule       6519 -1568.00183588   CC1(O)CC1(O)C#C
C     -0.04705910     1.55456542     0.06817037
C     -0.00551265     0.04470296     0.01827150
O     -1.17408079    -0.55478742    -0.46599536
C      1.29568626    -0.68002006    -0.24499867
C      0.65146497    -0.72008977     1.14596168
O      1.22316858     0.08574566     2.14335862
C      0.08400656    -1.95664781     1.61422957
C     -0.33195214    -2.99333228     2.05938930
H      0.84004992     1.96100120     0.55529875
H     -0.10599055     1.96291149    -0.94794490
H     -0.93117733     1.88495025     0.62111270
H     -1.20947164    -0.40045773    -1.41665367
H      1.25383580    -1.58876204    -0.83412214
H      2.20380423    -0.09260859    -0.32803703
H      1.92030963    -0.42903452     2.56520512
H     -0.72742023    -3.90069790     2.44356731
      15
Molecule       6520 -1486.72492692   CC1(O)CC1(O)C#N
C     -0.02360393     1.53892731     0.00018839
C      0.05408655     0.03159939    -0.04182737
O     -1.00864374    -0.61119728    -0.67510636
C      1.35698281    -0.68091720    -0.23214127
C      0.68639330    -0.70999475     1.14119571
O      1.21424649     0.07893789     2.16410001
C      0.05783409    -1.93499303     1.58166085
N     -0.43649811    -2.90412552     1.97492177
H      0.82587103     1.96543237     0.53505219
H     -0.04536195     1.93380519    -1.01984773
H     -0.93772789     1.86120590     0.51177192
H     -1.81142880    -0.45985815    -0.16192403
H      1.34172984    -1.59000488    -0.82123007
H      2.26196836    -0.08660227    -0.29039373
H      2.00544457    -0.35450982     2.50549113
      20
Molecule       6521 -1919.36321286   CC1(C)CC1(C)C=O
C     -0.08542749     1.46379126    -0.05441604
C      0.04018869    -0.04937975     0.00920208
C     -1.17047736    -0.75840433    -0.57221900
C      1.39235393    -0.66667871    -0.16160021
C      0.78243235    -0.66485287     1.23326142
C      1.34696673     0.22161465     2.33175547
C      0.30526327    -1.97906802     1.74638694
O      0.10421327    -2.97537940     1.09023561
H      0.82307363     1.98318269     0.25596223
H     -0.29771102     1.76720474    -1.08600394
H     -0.91304523     1.82276558     0.56796316
H     -1.28699296    -0.47609610    -1.62498435
H     -1.07787424    -1.84265943    -0.51835692
H     -2.08814243    -0.46240482    -0.05035933
H      1.45242772    -1.63733621    -0.64328565
H      2.24615439    -0.01545254    -0.32163391
H      1.78780605     1.13827025     1.93872255
H      0.57446447     0.50802628     3.05485221
H      2.13553066    -0.30390174     2.88233832
H      0.14244366    -1.99526453     2.84899293
      18
Molecule       6522 -1733.81368295   CC1(C)CC1(O)C=O
C     -0.10969274     1.45703185     0.04366215
C      0.03692685    -0.05357977     0.01996000
C     -1.14752690    -0.78014360    -0.58745380
C      1.41266828    -0.62509581    -0.16774827
C      0.78686035    -0.67688369     1.21696604
O      1.21884546     0.21651906     2.20613461
C      0.36175472    -1.99410036     1.76573656
O      0.14732960    -2.99510713     1.12268169
H      0.73446753     1.94122434     0.53511258
H     -0.18520483     1.83597876    -0.98178339
H     -1.02148917     1.75058336     0.57488613
H     -1.27178719    -0.46706613    -1.63034576
H     -1.01974650    -1.86279279    -0.56741087
H     -2.07296071    -0.53195908    -0.05574063
H      1.51199274    -1.57980455    -0.67437688
H      2.24344544     0.06293039    -0.28856276
H      2.13497398     0.01044641     2.41999026
H      0.26344492    -1.97773679     2.87434455
      19
Molecule       6523 -1798.65360887   CC1(C)NC1(C)C=O
C     -0.06955354     1.46626225    -0.07744333
C      0.01210147    -0.04500662     0.05075609
C     -1.17029233    -0.75375465    -0.58430095
N      1.35333020    -0.60891850    -0.09152378
C      0.74319259    -0.64664945     1.25007765
C      1.36809694     0.19461145     2.34722842
C      0.29026307    -1.98655401     1.72682562
O      0.23371945    -2.98138111     1.03959016
H      0.85952751     1.95419989     0.21655021
H     -0.26217624     1.73072799    -1.12314030
H     -0.89138219     1.86994196     0.52362368
H     -1.18048162    -0.54175221    -1.65970861
H     -1.13166884    -1.83467384    -0.45149189
H     -2.11418585    -0.38171756    -0.17085333
H      1.29041869    -1.55352160    -0.47619166
H      1.67895404     1.17172984     1.98065108
H      0.66265095     0.34614535     3.17198417
H      2.25645134    -0.30269047     2.75184759
H      0.01906153    -2.02600958     2.80450264
      18
Molecule       6524 -1733.36250364   CC1(C)OC1(C)C=O
C     -0.09435767     1.47514528    -0.06473447
C     -0.00942941    -0.03147048     0.08722539
C     -1.12598256    -0.77698445    -0.61517764
O      1.29215222    -0.60273895    -0.06140436
C      0.72576912    -0.64012742     1.24900154
C      1.41064795     0.17892121     2.32683961
C      0.31480744    -2.00501635     1.74163573
O      0.22723785    -3.00015200     1.07003912
H      0.76956917     1.98999603     0.35442720
H     -0.14850129     1.72729382    -1.12928676
H     -1.00147271     1.86048423     0.41248356
H     -1.11802576    -0.51536476    -1.67880588
H     -1.00467796    -1.85513783    -0.52553949
H     -2.10040102    -0.48404846    -0.20972146
H      1.73406083     1.14979583     1.95524151
H      0.74127612     0.33820568     3.17899535
H      2.29776946    -0.34892783     2.69402084
H      0.09368511    -2.02850435     2.83385097
      18
Molecule       6525 -1734.05339157   CC1(O)CC1(C)C=O
C     -0.12065290     1.56232270     0.09512721
C     -0.00643116     0.05737341    -0.00508574
O     -1.20125754    -0.55694310    -0.42578020
C      1.27491308    -0.60259475    -0.40591753
C      0.76295951    -0.74274360     1.04041455
C      1.49715473    -0.06428439     2.17861232
C      0.22401393    -2.09338059     1.37802334
O      0.33914426    -2.60028875     2.46846639
H      0.81273580     2.03050322     0.41314553
H     -0.38061510     1.97823970    -0.88612506
H     -0.91125416     1.84037406     0.79838675
H     -1.34781319    -0.31374258    -1.34691440
H      1.20662860    -1.47987333    -1.04137189
H      2.16450633     0.00156270    -0.54944805
H      2.02341099     0.83409402     1.84958923
H      0.80777685     0.21366844     2.98142278
H      2.22951443    -0.75338577     2.60735528
H     -0.28407185    -2.62028500     0.54700988
      16
Molecule       6526 -1550.35187704   CC1(O)CC1(O)C=O
C     -0.08396555     1.55105410     0.22225997
C     -0.01980119     0.05870623     0.00250716
O     -1.22673476    -0.53271338    -0.41006342
C      1.25008135    -0.59565670    -0.46749374
C      0.78315579    -0.78173762     0.98183405
O      1.49323838    -0.13837898     1.98227245
C      0.27552009    -2.11202669     1.38787683
O      0.49682368    -2.54095708     2.50072518
H      0.84752042     1.92745784     0.64792407
H     -0.26828534     2.06713048    -0.72742396
H     -0.90099455     1.79195449     0.90829560
H     -1.38056137    -0.27651022    -1.32703901
H      1.16786702    -1.44566805    -1.13695846
H      2.13917047     0.01477661    -0.58009860
H      1.46153019    -0.75454054     2.73342759
H     -0.30038015    -2.67840953     0.63739088
      22
Molecule       6527 -2033.33838522   CC1(C)CC1(C)CO
C     -0.03040109     1.49640524    -0.07307037
C     -0.00473743    -0.02155625     0.01984945
C     -1.23420271    -0.63707505    -0.63370347
C      1.32232366    -0.73390713    -0.12809392
C      0.65454565    -0.68036600     1.23124984
C      1.28269992     0.17001761     2.32586457
C      0.08657223    -1.97156708     1.78599615
O      1.16134282    -2.72308489     2.34715268
H      0.87465265     1.96304351     0.31907767
H     -0.13089135     1.80643038    -1.11996818
H     -0.88510743     1.91292982     0.47382956
H     -1.33651286    -0.25905185    -1.65787402
H     -1.18697276    -1.72577704    -0.69844141
H     -2.15202939    -0.37009709    -0.09550724
H      1.33772737    -1.68625718    -0.64923545
H      2.21764715    -0.13772694    -0.27623571
H      1.87654438     0.99565473     1.93000761
H      0.51876088     0.59366632     2.98986773
H      1.94344711    -0.45531361     2.93195138
H     -0.66689706    -1.73972857     2.55737163
H     -0.41404590    -2.55393971     1.00287302
H      0.78552051    -3.48135103     2.80359327
      20
Molecule       6528 -1851.96304830   CC1(C)CC1(O)CO
C      0.10933352     1.45785383     0.30157832
C      0.04286125    -0.04435243     0.09863944
C     -1.33144056    -0.54390861    -0.31135083
C      1.26247965    -0.72779239    -0.50562278
C      0.97255475    -0.90992569     0.95247285
O      1.85871203    -0.25460380     1.82251834
C      0.54922627    -2.24327896     1.52183929
O     -0.01571109    -2.06753322     2.82373181
H      1.08815829     1.76381197     0.67321621
H     -0.09119496     1.98568938    -0.63804977
H     -0.64226223     1.78764710     1.02961405
H     -1.65470775    -0.04826150    -1.23474555
H     -1.35208460    -1.62015574    -0.50188893
H     -2.08688455    -0.32034127     0.45302272
H      1.10621983    -1.56910119    -1.17457611
H      2.12241986    -0.11235460    -0.74853332
H      1.48505337    -0.37763827     2.70570106
H     -0.13381503    -2.78128541     0.85423180
H      1.43549087    -2.86799254     1.67358890
H     -0.86064830    -1.61809251     2.71263370
      21
Molecule       6529 -1911.92408810   CC1(C)NC1(C)CO
C     -0.01832382     1.48575671    -0.10251314
C     -0.03272824    -0.02494923     0.06588329
C     -1.22466419    -0.65389448    -0.63931342
N      1.29012064    -0.67418871    -0.04208854
C      0.60615511    -0.65587874     1.27126089
C      1.28873420     0.17512980     2.34640083
C      0.07341589    -1.96308650     1.82509234
O      1.18976666    -2.74387397     2.24496843
H      0.87885393     1.93817859     0.31844323
H     -0.05041265     1.74202177    -1.16750978
H     -0.89429463     1.93954742     0.37523616
H     -1.23244140    -0.34268947    -1.69046210
H     -1.21034285    -1.74535308    -0.62446275
H     -2.17022804    -0.32139404    -0.19555441
H      1.20075742    -1.59625983    -0.46512653
H      1.88806351     0.97651978     1.91555904
H      0.55370201     0.61370317     3.03164852
H      1.95452206    -0.46841687     2.92745308
H     -0.59617864    -1.74771594     2.67367590
H     -0.51177871    -2.50954429     1.07565364
H      0.85501253    -3.51802168     2.70675400
      20
Molecule       6530 -1854.38837240   CC1(C)OC1(C)CO
C      0.18937712     1.42644729    -0.20738362
C      0.00359549    -0.04760965     0.10179662
C     -1.13251116    -0.66642047    -0.69396611
O      1.21699710    -0.82667322     0.14587491
C      0.48893751    -0.62618834     1.38050272
C      1.20815037     0.19482225     2.43447809
C     -0.07224564    -1.92539108     1.94388195
O      0.98604050    -2.81166749     2.27525455
H      1.00987810     1.87426667     0.35164008
H      0.39691254     1.55507231    -1.27515993
H     -0.72815097     1.98018880     0.02021665
H     -1.02845939    -0.39727824    -1.75071295
H     -1.13786542    -1.75410499    -0.62978680
H     -2.10161217    -0.28786678    -0.35099145
H      0.49078697     0.70390930     3.08765539
H      1.81091200    -0.47789044     3.05142557
H      1.87197758     0.93805980     1.99353658
H     -0.61054741    -1.72592717     2.87680243
H     -0.77496193    -2.39726544     1.24847177
H      1.51635642    -2.90076696     1.47393186
      20
Molecule       6531 -1850.30642330   CC1(O)CC1(C)CO
C      0.00607824     1.50199919    -0.15321101
C      0.02315203     0.00172403     0.04354873
O     -1.15729289    -0.61673191    -0.41683688
C      1.30862940    -0.78496007    -0.09663223
C      0.62928802    -0.64186000     1.26594285
C      1.29812414     0.20473591     2.33450868
C     -0.03549259    -1.89128250     1.82523482
O      0.89862284    -2.74761730     2.47569053
H      0.91981559     1.97898482     0.20668704
H     -0.09014067     1.74011880    -1.22008826
H     -0.84790935     1.94723683     0.36722313
H     -1.18261100    -0.51957049    -1.37530156
H      1.23653177    -1.74499737    -0.59956043
H      2.23594636    -0.24811995    -0.27183996
H      1.95208601     0.97368221     1.91648017
H      0.55424622     0.70209641     2.96807246
H      1.90293690    -0.44143064     2.97715523
H     -0.76056865    -1.61515016     2.59905844
H     -0.58100063    -2.41665802     1.03438658
H      1.55417259    -3.00209653     1.81736671
      18
Molecule       6532 -1665.65172190   CC1(O)CC1(O)CO
C     -0.03227979     1.52956572     0.00447768
C      0.00690428     0.01935436     0.02949075
O     -1.15616633    -0.60026269    -0.46859313
C      1.32353244    -0.71344560    -0.17611408
C      0.63320073    -0.69626588     1.18299053
O      1.17810070     0.10976877     2.18807313
C      0.03081938    -1.96662021     1.72844648
O      1.07812639    -2.61140160     2.46028991
H      0.84079950     1.95224520     0.50415030
H     -0.05368896     1.89526613    -1.02936341
H     -0.93107970     1.89145897     0.51330043
H     -1.17554961    -0.45773784    -1.42159338
H      1.30085996    -1.63781887    -0.74330680
H      2.22478839    -0.11874888    -0.27657410
H      1.71140455    -0.48996804     2.72634456
H     -0.80752742    -1.71403367     2.39312635
H     -0.34825407    -2.59834148     0.91826111
H      0.68041898    -3.25604737     3.05161287
      24
Molecule       6533 -2221.51843483   CCC1(C)CC1(C)C
C      0.26544704     1.48552790     0.27681747
C     -0.19366537     0.09226654    -0.17762195
C      0.59924294    -0.47664785    -1.35352588
C      0.40584999     0.32720084    -2.63146001
C      1.97438672    -1.05481256    -1.07472437
C      0.83909908    -1.98543082    -1.45099193
C      0.29620609    -2.92676781    -0.38546293
C      0.87511821    -2.66284613    -2.81323273
H      1.32960481     1.48197643     0.53620679
H      0.11445129     2.24424819    -0.49656479
H     -0.29416273     1.80596295     1.16141683
H     -0.13002756    -0.58124334     0.68031718
H     -1.25741863     0.13386418    -0.45043511
H      0.66462438     1.37913963    -2.47248076
H      1.02842799    -0.02902830    -3.45360235
H     -0.63880214     0.29378735    -2.96502785
H      2.76232634    -0.87966203    -1.80166226
H      2.32345902    -1.06947362    -0.04594359
H      0.38274643    -2.52801370     0.62688889
H     -0.75925261    -3.16720817    -0.56281939
H      0.85336307    -3.87089851    -0.40634481
H      1.42870156    -3.60706173    -2.74730222
H     -0.13576106    -2.90204362    -3.16569578
H      1.36087197    -2.05851423    -3.58097146
      22
Molecule       6534 -2037.37515364   CCC1(C)CC1(C)O
C      0.02794342     1.51269771    -0.30319396
C     -0.04029809     0.07200980     0.22171916
C     -1.43437231    -0.54255985     0.15048995
C     -2.47843359     0.18136848     0.98556813
C     -1.88861718    -1.12844940    -1.18254795
C     -1.58722314    -2.04114559    -0.01298526
C     -0.41554971    -2.99917629    -0.05551729
O     -2.69122822    -2.58858929     0.67226837
H      1.05851048     1.88101745    -0.28977811
H     -0.33663961     1.57161963    -1.33446885
H     -0.57383310     2.19688185     0.30196678
H      0.66804440    -0.53561791    -0.34968561
H      0.30889638     0.04820651     1.26308491
H     -2.66389942     1.18763344     0.59629746
H     -3.42191085    -0.36399769     0.99541266
H     -2.14207080     0.28288899     2.02440883
H     -2.93115307    -1.00307369    -1.45719221
H     -1.19457730    -1.11087605    -2.01802210
H      0.43342317    -2.60363888    -0.61612725
H     -0.08109985    -3.24780867     0.95695343
H     -0.71862499    -3.93346631    -0.54532290
H     -3.03208034    -3.31495380     0.13884152
      22
Molecule       6535 -2041.72065671   CCC1(C)OC1(C)C
C      0.33952350     1.26519724     0.42504182
C     -0.40760359     0.14732752    -0.31528193
C      0.41569025    -0.45240329    -1.45308969
C      0.40798916     0.40730343    -2.70656017
O      1.71027647    -0.96304713    -1.07379328
C      0.71977160    -1.90724450    -1.52082875
C      0.23669682    -2.87621887    -0.45583902
C      1.01931967    -2.60139003    -2.83725063
H      1.27867507     0.88297848     0.83405421
H      0.57924516     2.10589040    -0.23374411
H     -0.26471190     1.65438554     1.24988323
H     -0.69532516    -0.62201145     0.40415355
H     -1.34228134     0.53724689    -0.73783075
H      1.19535945     0.11870028    -3.40241395
H     -0.55859646     0.33981917    -3.21833026
H      0.56989897     1.45837862    -2.44676074
H      0.24156669    -2.42652474     0.53687620
H     -0.77464412    -3.23495330    -0.67777810
H      0.89731519    -3.74965225    -0.42523258
H      1.80190571    -3.35325632    -2.68690579
H      0.12780544    -3.12242078    -3.20389497
H      1.35885536    -1.91511514    -3.61198547
      22
Molecule       6536 -2038.24739180   CCC1(O)CC1(C)C
C      0.21905185     1.55449195     0.18093223
C     -0.15136041     0.09093268    -0.09309373
C      0.60986661    -0.49875948    -1.26876451
O      0.37401565     0.19712738    -2.47311059
C      1.99412310    -1.08520905    -1.08001231
C      0.82141330    -1.98765091    -1.44233923
C      0.31220386    -2.96297685    -0.39502444
C      0.77799321    -2.55542576    -2.85050527
H      1.28861632     1.65960238     0.39514600
H     -0.02124799     2.19099148    -0.67700794
H     -0.33409061     1.94499371     1.04010832
H      0.03630620    -0.50006580     0.80765590
H     -1.22626377     0.02035626    -0.30162523
H      0.88027959     1.01531669    -2.44254834
H      2.72985449    -0.88235334    -1.85214568
H      2.40020672    -1.14549741    -0.07440165
H      0.43174600    -2.59276049     0.62574694
H     -0.74918790    -3.19150565    -0.54810750
H      0.86431280    -3.90752349    -0.46470073
H      1.42239366    -3.43926846    -2.92398997
H     -0.24028567    -2.86538325    -3.11353148
H      1.10148005    -1.82236113    -3.58943852
      20
Molecule       6537 -1853.98613883   CCC1(O)CC1(C)O
C     -0.04606057     1.56217329    -0.26723907
C     -0.01187934     0.09986004     0.19393576
C     -1.36363322    -0.57640632     0.09779031
O     -2.34157803     0.00833804     0.93965812
C     -1.86659159    -1.16720512    -1.20937113
C     -1.55678074    -2.07161412    -0.02278408
C     -0.41120564    -3.05117677    -0.07629817
O     -2.63953139    -2.60715903     0.68042098
H      0.94234833     2.02360000    -0.18655205
H     -0.36954323     1.64088500    -1.31104763
H     -0.73540137     2.14988060     0.34757712
H      0.71620858    -0.45605566    -0.40511853
H      0.33080976     0.04964746     1.23476352
H     -2.78595850     0.70908825     0.45207635
H     -2.91672555    -1.03303507    -1.44983609
H     -1.19574224    -1.16592930    -2.06317599
H      0.41557813    -2.68169082    -0.68709685
H     -0.03747166    -3.26481805     0.93017369
H     -0.75930861    -3.99313238    -0.51238762
H     -3.05553059    -1.85844555     1.13140107
      22
Molecule       6538 -2031.65665985   COC1(C)CC1(C)C
C      0.23940264     1.23676877     0.27390744
O     -0.22921020     0.01431408    -0.25719537
C      0.55109093    -0.52421085    -1.29667433
C      0.40299296     0.22793943    -2.60329272
C      1.87564185    -1.14587002    -0.90109594
C      0.68744209    -2.03277125    -1.24544247
C      0.01098615    -2.77344375    -0.10500160
C      0.73423423    -2.83953475    -2.53142135
H      1.28725692     1.16558086     0.59862927
H      0.15534123     2.06655824    -0.44195227
H     -0.38637143     1.46467978     1.14054419
H      0.74100603     1.26457062    -2.49959192
H      0.99306228    -0.22284592    -3.40294074
H     -0.64636158     0.24605591    -2.91629109
H      2.70401919    -1.08998977    -1.60115421
H      2.16565505    -1.08223298     0.14282925
H     -0.05401237    -2.15653598     0.79124147
H     -1.00862181    -3.06676852    -0.38132169
H      0.56535600    -3.68815599     0.13539370
H      1.20855184    -3.81042264    -2.34616917
H     -0.27399774    -3.03511187    -2.91541972
H      1.30469612    -2.34691283    -3.32226110
      20
Molecule       6539 -1846.60411744   COC1(C)CC1(C)O
C      0.05247545     1.25853104    -0.29418285
O     -0.08507020    -0.01169148     0.31095640
C     -1.35659748    -0.59000032     0.17635652
C     -2.44713334     0.06583916     0.99439303
C     -1.68565822    -1.20230020    -1.17982531
C     -1.33084469    -2.08401409     0.00787296
C     -0.02310978    -2.84078985     0.02355788
O     -2.38955199    -2.75712892     0.64413006
H      1.10632184     1.53536147    -0.21151200
H     -0.22943325     1.23526731    -1.35672461
H     -0.55102905     2.02726109     0.20772251
H     -2.69292137     1.06080464     0.60891148
H     -3.35114812    -0.54332979     0.97980553
H     -2.12067529     0.17134141     2.03406292
H     -2.72170848    -1.18628738    -1.50167867
H     -0.95024034    -1.10137817    -1.97122571
H      0.78639655    -2.23441320    -0.38398152
H      0.23670465    -3.12093719     1.04913749
H     -0.10507832    -3.75944991    -0.57054986
H     -2.61019766    -3.52512409     0.10568990
      24
Molecule       6540 -2218.99521925   CC(C)(C)C1(C)CC1
C      0.07620078     1.54068612     0.17601752
C      0.00405998     0.01010714     0.00320416
C      0.64077525    -0.64074624     1.24971824
C     -1.48845870    -0.37686449    -0.06767056
C      0.74349176    -0.48593695    -1.26705138
C      0.51517043    -1.94688070    -1.63606574
C      0.96085609     0.43488702    -2.44812201
C      2.12794720     0.03907048    -1.57455612
H      1.10369727     1.91611023     0.18346319
H     -0.47484471     2.06775528    -0.60833905
H     -0.37598529     1.82100757     1.13302096
H      0.11817545    -0.32432304     2.15903145
H      0.59518148    -1.73299454     1.21097420
H      1.69236671    -0.35295556     1.34914922
H     -1.95103235     0.00550156    -0.98412155
H     -1.63482762    -1.46017899    -0.04188711
H     -2.03214340     0.04707843     0.78354779
H     -0.52335571    -2.13884401    -1.92324712
H      1.14371777    -2.22598126    -2.48741550
H      0.76542792    -2.62494140    -0.81345170
H      0.89237601     0.00419390    -3.44192291
H      0.62177134     1.46214132    -2.39515970
H      2.55909747     0.80114316    -0.93507577
H      2.85837370    -0.65894839    -1.97052631
      22
Molecule       6541 -2035.43740440   CC(C)(C)C1(C)CO1
C     -0.32201150     1.49408166    -0.11227074
C     -0.02871793    -0.01408011    -0.00219392
C      0.92059478    -0.23371898     1.19579041
C     -1.35349130    -0.76462762     0.23520665
C      0.65956060    -0.54792270    -1.27745261
C      0.90675099    -2.04413895    -1.36647475
C      0.61024865     0.18953129    -2.55227253
O      1.77798423     0.23853217    -1.72736030
H      0.57341295     2.04549490    -0.41044639
H     -1.11847016     1.70247306    -0.83333678
H     -0.65294770     1.87921212     0.85732317
H      0.47822599     0.17664310     2.10926755
H      1.11866131    -1.29401526     1.37744221
H      1.87825690     0.26733156     1.02573665
H     -2.02247382    -0.67339284    -0.62774267
H     -1.19488888    -1.82917437     0.42992181
H     -1.87219018    -0.34541591     1.10384195
H     -0.03149083    -2.59946228    -1.45712152
H      1.51931044    -2.25951206    -2.24513978
H      1.43869399    -2.42087442    -0.48856042
H      0.72437182    -0.36156690    -3.48581730
H      0.06418643     1.12459659    -2.64176163
      22
Molecule       6542 -2033.54420833   CC(C)(C)C1(O)CC1
C      0.12249429     1.53190698     0.22238462
C      0.02405362     0.01225025     0.00546579
C      0.60001263    -0.70492360     1.24421497
C     -1.46020776    -0.36886450    -0.17431833
C      0.80076366    -0.45598916    -1.23337040
O      0.65347078    -1.85588876    -1.35223932
C      0.87633544     0.34120867    -2.50813275
C      2.11948464     0.13758459    -1.65137731
H      1.15288442     1.86359106     0.38299199
H     -0.29702997     2.09969984    -0.61373634
H     -0.44712566     1.80630368     1.11602473
H      0.04183022    -0.42310926     2.14331050
H      0.54604847    -1.78909418     1.12838912
H      1.64957265    -0.43306871     1.40053949
H     -1.89344990     0.14406777    -1.03983099
H     -1.57188145    -1.44378202    -0.32863218
H     -2.03839790    -0.08274197     0.71066261
H      1.14149211    -2.15308903    -2.12547651
H      0.80562176    -0.21016341    -3.44129336
H      0.44576437     1.33447276    -2.55547326
H      2.52244486     0.99423312    -1.12412532
H      2.87924462    -0.54967796    -2.01231298
      22
Molecule       6543 -2035.99965288   CC(C)(O)C1(C)CC1
C      0.35327443     1.49771193     0.19457845
C      0.02130923     0.00498877     0.01647717
C      0.38343488    -0.75820896     1.30028007
O     -1.38810845    -0.14952793    -0.21797882
C      0.69558271    -0.54537241    -1.25418306
C      0.13624012     0.01136209    -2.55597914
C      2.17725688    -0.83970702    -1.23655443
C      1.18398774    -1.97444488    -1.31094112
H      1.42830592     1.64974562     0.33079731
H      0.02723520     2.07964778    -0.66987567
H     -0.15500703     1.89743288     1.08015430
H     -0.09093967    -0.27031029     2.15959761
H      0.01377003    -1.78460864     1.25569341
H      1.45971727    -0.77405169     1.49423693
H     -1.85158917     0.24684928     0.52720225
H      0.27840434     1.09432251    -2.63492501
H      0.64370305    -0.44499114    -3.41153426
H     -0.93301726    -0.19458467    -2.63814127
H      2.74950028    -0.58979336    -2.12393778
H      2.73119016    -0.71436199    -0.31237227
H      1.08038467    -2.61100088    -0.44119259
H      1.07314645    -2.50097164    -2.25289937
      21
Molecule       6544 -1915.96524908   CC(C)(O)C1(C)CN1
C     -0.28213676     1.48160543    -0.13984673
C      0.02879004    -0.01845187    -0.01271291
C      0.81867514    -0.31035598     1.27196734
O     -1.20937576    -0.74466915     0.02200935
C      0.77751464    -0.53708898    -1.25526883
C      2.08735109     0.14873215    -1.59294497
C      0.61017024    -1.96476153    -1.62889922
N     -0.02310788    -0.89969578    -2.43778119
H      0.62519881     2.09080080    -0.12352563
H     -0.82104041     1.68442882    -1.06950981
H     -0.90809495     1.80768294     0.69943432
H      0.25138359     0.02093701     2.14999145
H      1.00376954    -1.38336825     1.36755384
H      1.77893997     0.21266613     1.28764562
H     -1.73358126    -0.39575309     0.74912001
H      2.82236678     0.04582408    -0.78803515
H      2.50671974    -0.30009445    -2.49616455
H      1.94685995     1.21535454    -1.79380150
H      1.42849202    -2.48711910    -2.11804998
H     -0.03534464    -2.58424231    -1.01611604
H     -1.00616695    -0.86511957    -2.17539756
      20
Molecule       6545 -1855.80779882   CC(C)(O)C1(C)CO1
C     -0.25136712     1.45252148    -0.06376944
C      0.05858992    -0.04996842     0.05816167
C      0.86317226    -0.34845688     1.32534901
O     -1.16577755    -0.76571385     0.18821054
C      0.79699270    -0.55826841    -1.19973628
C      2.03684313     0.17876895    -1.65468822
C      0.60786636    -1.95976875    -1.59773292
O     -0.11267062    -0.90609911    -2.26417020
H      0.65213903     2.06871921    -0.03920694
H     -0.78360116     1.66120634    -0.99798232
H     -0.89381913     1.75042138     0.76877787
H      0.28317189    -0.04973350     2.20306286
H      1.07262153    -1.41870263     1.40356056
H      1.80998824     0.19801162     1.33868031
H     -1.54597178    -0.79137417    -0.70131535
H      2.80701975     0.17244293    -0.87704854
H      2.44890169    -0.29465328    -2.54906406
H      1.81057280     1.22035513    -1.89849721
H      1.36630409    -2.44935334    -2.20636283
H     -0.00548704    -2.61319161    -0.98363290
      20
Molecule       6546 -1853.31156615   CC(C)(O)C1(O)CC1
C      0.26168295     1.45310431    -0.02236771
C      0.02276893    -0.07006413    -0.00577117
C      0.47159773    -0.65562297     1.33281151
O     -1.37702570    -0.33288558    -0.09934883
C      0.69966342    -0.71111727    -1.22757402
O      0.04513440    -0.33523241    -2.42696900
C      2.17922578    -0.96374645    -1.32268168
C      1.19853014    -2.12105861    -1.25614704
H      1.32415735     1.69596928     0.08345665
H     -0.10329513     1.89936486    -0.95387023
H     -0.28894294     1.92036177     0.79811081
H     -0.06742896    -0.15116751     2.13947687
H      0.23157289    -1.71937180     1.39017601
H      1.54283018    -0.51661224     1.50298300
H     -1.59240100    -0.26031904    -1.03845775
H      0.34245244     0.55044205    -2.66301139
H      2.65159927    -0.76371683    -2.27842093
H      2.80367895    -0.76710086    -0.45838522
H      1.16226930    -2.71505328    -0.35187714
H      1.01636063    -2.67032959    -2.17224557
      22
Molecule       6547 -2032.34127268   CC(C)(C)C1CC1O
C     -0.07343193     1.55918327     0.24938171
C     -0.01460419     0.03007214     0.07940962
C      0.63048608    -0.59946955     1.33113496
C     -1.45395529    -0.50111470    -0.07635385
C      0.78521585    -0.42548739    -1.15071568
C      1.06902681     0.43474445    -2.36836757
C      2.19584166    -0.02182745    -1.47316850
O      2.83862789     0.89377841    -0.62814407
H      0.92587338     1.99089785     0.32108721
H     -0.59856938     2.03450260    -0.58603382
H     -0.62490098     1.80719928     1.16295166
H      0.03946447    -0.37880557     2.22714239
H      0.69422117    -1.68933105     1.23468282
H      1.64231633    -0.21325885     1.48052507
H     -1.92553943    -0.10296039    -0.98125390
H     -1.47066234    -1.59481422    -0.14207352
H     -2.07026022    -0.20949703     0.78116115
H      0.58971416    -1.47119422    -1.38162420
H      0.96954847     0.00587356    -3.36005941
H      0.80819594     1.48518997    -2.30323172
H      2.85357830    -0.80407416    -1.85312215
H      3.38601001     1.46754998    -1.17430390
      20
Molecule       6548 -1850.46894826   CC(C)(O)C1CC1O
C     -0.00968564     1.57748998    -0.02043042
C      0.03468543     0.04823670     0.05833581
C      0.65635564    -0.38467028     1.39577162
O     -1.33264044    -0.37117080     0.00559742
C      0.76932373    -0.49398067    -1.18176776
C      2.07168844    -1.27325331    -1.13487733
C      0.78270523    -1.95823614    -1.50684969
O      0.14405636    -2.80567070    -0.58423331
H      1.00123714     1.99567951    -0.03554296
H     -0.53417734     1.89289871    -0.92693103
H     -0.54568992     1.98449174     0.84151946
H      0.03797762     0.00237611     2.21048713
H      0.69158035    -1.47322742     1.48087942
H      1.67092408     0.00827352     1.51713246
H     -1.32131170    -1.33621092    -0.00491040
H      0.64110195     0.14505301    -2.05096169
H      2.81472512    -1.10226673    -1.90669908
H      2.48116066    -1.50360491    -0.15801223
H      0.63402017    -2.24780962    -2.54616447
H      0.62621127    -3.63753063    -0.54024155
      24
Molecule       6549 -2217.92029553   CC1CC1C(C)(C)C
C      1.97243156    -0.81384030    -0.88042073
C      0.68881381    -0.34587982    -0.22506003
C     -0.10721692    -1.25572142     0.68416516
C      0.49649666     0.01409624     1.23590576
C      1.52565173     0.10141644     2.37156109
C      2.28219281     1.43845782     2.23740545
C      0.73669872     0.09973971     3.69890482
C      2.54648465    -1.04949682     2.42175411
H      2.47789005    -1.58981204    -0.30253277
H      1.75293785    -1.23843869    -1.86675055
H      2.68010638     0.00980295    -1.02980202
H      0.08913540     0.27044666    -0.89180912
H     -1.18435790    -1.32512850     0.57261573
H      0.36510711    -2.19624540     0.95094886
H     -0.23497764     0.81303246     1.35344102
H      1.58741240     2.28557075     2.23460510
H      2.97912535     1.58192449     3.07087675
H      2.85700678     1.47500615     1.30643854
H      0.18617840    -0.83813625     3.82728333
H      1.41072345     0.21677133     4.55476423
H      0.01108941     0.91986455     3.73055204
H      3.23366125    -1.03140053     1.57331199
H      3.15186148    -0.96243431     3.33067906
H      2.05878008    -2.02890919     2.44987141
      22
Molecule       6550 -2037.04822121   CC1CC1C(C)(C)O
C     -1.82270230     0.18813315     1.43476361
C     -0.68768398    -0.00592760     0.44743712
C      0.09544377     1.17014291    -0.09033267
C      0.79041705     0.13418617     0.75451659
C      1.41304847     0.46970813     2.11292295
C      1.53511785    -0.80122864     2.96612432
C      2.79039421     1.10650148     1.89356378
O      0.65706854     1.45940948     2.82317010
H     -1.70682797     1.10607467     2.01462951
H     -2.77565178     0.26539953     0.89943738
H     -1.91301545    -0.65500179     2.13087762
H     -0.89826482    -0.78736781    -0.27971748
H      0.31646198     1.23017839    -1.15063269
H     -0.08968036     2.12570685     0.38990767
H      1.41413054    -0.56700535     0.20323444
H      2.15006789    -1.55592852     2.46594945
H      1.99285850    -0.56887881     3.93269189
H      0.54974967    -1.24729593     3.14442838
H      2.68608516     2.04055983     1.33536276
H      3.26106671     1.32980757     2.85531223
H      3.44642939     0.43714398     1.32915280
H     -0.06870353     1.01232215     3.26807283
      21
Molecule       6551 -1912.03515728   CC1NC1C(C)(C)O
C      3.26990434    -0.23947910    -0.39213126
C      2.04705109    -1.06404271    -0.06649653
N      2.14039874    -2.03034240     1.03532254
C      1.19088654    -0.90994401     1.14956290
C      1.37877214     0.14813734     2.25492270
C      0.06756081     0.26846505     3.04939498
C      2.53537530    -0.17454740     3.20018044
O      1.69528356     1.42801974     1.68376634
H      3.76765984     0.12353402     0.50584758
H      3.98221853    -0.84021349    -0.96870096
H      2.99599840     0.63185523    -0.99574440
H      1.50479836    -1.39885253    -0.95207378
H      1.65364832    -2.89377580     0.81256144
H      0.14179280    -1.15978913     0.98614607
H     -0.19520817    -0.68094296     3.52815103
H      0.16345542     1.03603796     3.82178084
H     -0.76206952     0.55020054     2.38940648
H      3.47589733    -0.28531263     2.65991334
H      2.64015533     0.63443399     3.92888439
H      2.34731219    -1.11170287     3.72890894
H      1.02010035     1.63086247     1.02754705
      22
Molecule       6552 -2034.38632604   CC1OC1C(C)(C)C
C      1.50086269     1.09521351    -0.92578421
C      1.15424316    -0.25091984    -0.34015919
O      2.21849625    -1.06925124     0.16894537
C      1.17722839    -0.68098946     1.07137179
C      1.52656647     0.07435583     2.35440292
C      2.58832360     1.17183463     2.17800520
C      0.22503089     0.67828595     2.91467580
C      2.07375579    -0.97929843     3.34278386
H      2.30172653     1.59201994    -0.38220485
H      1.82459943     0.96867418    -1.96459597
H      0.61997878     1.74691272    -0.93298609
H      0.45787896    -0.81381230    -0.96909800
H      0.49006352    -1.50548186     1.29262459
H      2.19021837     2.05277063     1.66810442
H      2.94606768     1.50096062     3.15927175
H      3.44489344     0.79628725     1.61215727
H     -0.53932777    -0.09174322     3.06786219
H      0.40870008     1.15962234     3.88103206
H     -0.18752386     1.43183725     2.23566009
H      2.99501322    -1.42955902     2.96003980
H      2.29449254    -0.52076135     4.31231612
H      1.34964493    -1.78422687     3.50942384
      20
Molecule       6553 -1851.10649788   CC1OC1C(C)(C)O
C     -1.89759911     0.73114817     1.60061677
C     -0.83671942     0.26826755     0.63189889
O      0.07232668     1.25705373     0.13309486
C      0.61692318     0.16592500     0.87431851
C      1.40526560     0.45920753     2.15501178
C      1.90597329    -0.87065863     2.73947931
C      2.57192057     1.38838909     1.80438495
O      0.64965450     1.16343018     3.14048106
H     -1.50917587     1.50676656     2.25848393
H     -2.74921338     1.13596087     1.04365600
H     -2.27107932    -0.10764013     2.20043852
H     -1.21920633    -0.39284641    -0.15128657
H      1.14860680    -0.55143029     0.24079603
H      2.56185342    -1.39881196     2.04090874
H      2.46337291    -0.68103019     3.66077799
H      1.06609155    -1.53652069     2.97393702
H      2.18166634     2.33199761     1.41696644
H      3.16945739     1.59136653     2.69717713
H      3.21631988     0.93903529     1.04315220
H      0.03652720     0.54163112     3.54551582
      23
Molecule       6554 -2087.06198090   CN1CC1C(C)(C)C
C      2.23834191     0.54475639    -0.98888630
N      3.04551884     0.05867331     0.11785755
C      3.65994471     1.02419883     1.01916224
C      2.61817881     0.07821355     1.51787523
C      1.26271826     0.47149804     2.12873005
C      0.67955388     1.82135331     1.67249568
C      0.24857630    -0.65117710     1.82720421
C      1.49120319     0.54373910     3.65519521
H      2.87969829     0.60837819    -1.87505825
H      1.44123139    -0.17258426    -1.20922139
H      1.78466744     1.53442253    -0.83905501
H      4.71249348     0.87497999     1.25182685
H      3.37360046     2.06916627     0.90393473
H      3.00009263    -0.80645090     2.03137379
H     -0.21362790     2.04781250     2.26556467
H      1.38528757     2.64382854     1.82197409
H      0.37518073     1.81600533     0.62414340
H      0.62425846    -1.62289035     2.16510676
H     -0.70222365    -0.46329489     2.33800455
H      0.04389105    -0.72755211     0.75489419
H      2.20206397     1.33657086     3.91047151
H      0.55063598     0.75242321     4.17613265
H      1.88637164    -0.40026788     4.04507471
      21
Molecule       6555 -1903.73948210   CN1CC1C(C)(C)O
C      1.25017657     0.99766173    -0.92337540
N      0.55812015    -0.10224381    -0.26558415
C      1.32016632    -1.25280883     0.18737851
C      0.65614695    -0.34590329     1.17327539
C      1.38637363     0.53479938     2.20205182
C      0.99615119     0.03754854     3.60514528
C      2.91266783     0.57076635     2.08951577
O      0.96735452     1.90166412     2.05013101
H      2.31481432     1.09273753    -0.67014306
H      1.17676264     0.84408713    -2.00530088
H      0.76064502     1.94001152    -0.66942121
H      0.90352911    -2.23342696    -0.03369426
H      2.40591244    -1.20079304     0.11652110
H     -0.30115019    -0.69091220     1.56923230
H      1.30645825    -1.00134116     3.75880250
H      1.46707807     0.66220087     4.36875467
H     -0.08964376     0.08520457     3.74582124
H      3.24531553     0.95534156     1.12467231
H      3.30944671     1.23327185     2.86425164
H      3.33716440    -0.42567804     2.23482586
H      0.00483975     1.91979965     2.09348127
      24
Molecule       6556 -2220.02245226   CC(C)(C)CC1CC1
C     -0.04528445     1.54250844     0.20260918
C      0.01602881     0.01469676     0.01727143
C      0.74628530    -0.61754594     1.21556847
C     -1.42093565    -0.53626312    -0.04361442
C      0.72017705    -0.34561804    -1.31743434
C      2.16217328     0.09585775    -1.47431324
C      3.30712199    -0.80334708    -1.07316301
C      3.02875025    -0.54254552    -2.53208858
H      0.95196217     1.98136912     0.30638885
H     -0.53899082     2.02594023    -0.64812074
H     -0.61053441     1.79958063     1.10515518
H      0.22289115    -0.39001717     2.15099880
H      0.79488248    -1.70811930     1.11952946
H      1.77010437    -0.24391298     1.30431981
H     -1.97714049    -0.10358302    -0.88284908
H     -1.42230238    -1.62501347    -0.16841764
H     -1.97076092    -0.30546369     0.87546274
H      0.67309807    -1.43528189    -1.45296505
H      0.12819492     0.08462977    -2.13800866
H      2.33213692     1.15892915    -1.32793481
H      4.18918227    -0.35625242    -0.62736213
H      3.06525276    -1.78593191    -0.68147846
H      2.59881080    -1.34947572    -3.11717474
H      3.71816148     0.08558843    -3.08553605
      22
Molecule       6557 -2032.96689962   CC(C)(C)CC1CO1
C      0.02299363     1.52680155    -0.10388983
C      0.03410183    -0.00805253     0.02109362
C      0.65228329    -0.41322733     1.37246808
C     -1.41320781    -0.53033032    -0.04087777
C      0.81892051    -0.64647330    -1.15477514
C      2.27225237    -0.25531021    -1.27713196
C      2.95044093    -0.18832666    -2.57830708
O      2.56498034     1.00465167    -1.89555622
H      1.03167168     1.94505600    -0.05855379
H     -0.41916124     1.84150557    -1.05510020
H     -0.56747579     1.97194447     0.70462044
H      0.05134021    -0.02335105     2.20103448
H      0.69775949    -1.50318644     1.47984517
H      1.66622972    -0.01945105     1.49422274
H     -1.88924779    -0.26487068    -0.99139317
H     -1.44886374    -1.62118181     0.05845989
H     -2.01792270    -0.10177614     0.76568633
H      0.77067132    -1.74028227    -1.05582922
H      0.31883030    -0.39216674    -2.09745036
H      2.89908810    -0.46464987    -0.40928387
H      4.02320033    -0.36604769    -2.64356436
H      2.38963176    -0.40883757    -3.48617907
      23
Molecule       6558 -2092.15484776   CC(C)(C)CN1CC1
C     -0.01018231     1.54387085     0.12673631
C      0.01236596     0.00981665     0.00764772
C      0.78317055    -0.59111195     1.19646905
C     -1.42829949    -0.53114829     0.00728197
C      0.66909718    -0.39607212    -1.33016934
N      2.05295613     0.05584049    -1.45153275
C      3.10155303    -0.92869977    -1.20522815
C      2.80100121    -0.46860529    -2.58762706
H      1.00107762     1.95095176     0.05212102
H     -0.61213428     1.99064659    -0.67283375
H     -0.44310846     1.85510612     1.08372070
H      0.28615703    -0.34408033     2.14097504
H      0.83624401    -1.68391760     1.12689539
H      1.80455163    -0.20391282     1.24490476
H     -2.00365706    -0.13093915    -0.83527184
H     -1.44542895    -1.62470855    -0.06411308
H     -1.94932446    -0.24980096     0.92861585
H      0.58774561    -1.49181690    -1.46126391
H      0.10294676     0.06413870    -2.15025850
H      3.98066934    -0.56710668    -0.67910116
H      2.79794537    -1.94108779    -0.94277897
H      2.29818748    -1.17596530    -3.24606151
H      3.45433728     0.23730106    -3.09298860
      22
Molecule       6559 -2031.97543466   CC(C)(C)OC1CC1
C      0.01388647     1.54059739     0.35083634
C      0.04050502     0.04775357    -0.01486255
C      0.80178867    -0.75762941     1.04796065
C     -1.38847405    -0.48240866    -0.16439509
O      0.60418140    -0.14459667    -1.32874995
C      1.92728724     0.23451991    -1.54026022
C      3.03816592    -0.78093235    -1.41477281
C      2.56382793    -0.31667312    -2.77675027
H      1.01796383     1.93941552     0.52260940
H     -0.45725965     2.11873851    -0.44956042
H     -0.55933771     1.69447303     1.27021384
H      0.31255512    -0.65268680     2.02164767
H      0.81903483    -1.81988299     0.78690463
H      1.83340464    -0.41152938     1.15041737
H     -1.92347971     0.08168872    -0.93351416
H     -1.37158864    -1.53411819    -0.46355274
H     -1.93667193    -0.39549401     0.77825987
H      2.16253618     1.26502382    -1.28010549
H      4.00835639    -0.45359830    -1.05560329
H      2.75546907    -1.78274231    -1.11363980
H      1.96411870    -1.01257741    -3.35230463
H      3.20241518     0.33129854    -3.36638441
      22
Molecule       6560 -2037.12791491   CC(C)(O)CC1CC1
C      0.09401309     1.55860617     0.06094506
C      0.02642131     0.03101406     0.00549122
C      0.68954732    -0.58315028     1.24620134
O     -1.37585915    -0.27781656     0.01065226
C      0.67886447    -0.53896391    -1.27586027
C      0.05282371    -0.06314211    -2.56975444
C      0.64557039     1.08278355    -3.35314100
C      0.74030940    -0.32571382    -3.88523444
H      1.13250131     1.90266813     0.05379767
H     -0.42326411     1.99834121    -0.79398125
H     -0.38541648     1.91960088     0.97529022
H      0.19243508    -0.22977989     2.15413068
H      0.62176350    -1.67777539     1.22290101
H      1.75053529    -0.31933017     1.30585885
H     -1.46316304    -1.23691302     0.04129189
H      1.75184138    -0.30592614    -1.27226563
H      0.60938139    -1.63638650    -1.22148618
H     -1.03074837    -0.12954120    -2.57380386
H     -0.02618620     1.77732641    -3.84591397
H      1.55394466     1.54126041    -2.97531144
H      1.71172998    -0.80996480    -3.86135098
H      0.13356282    -0.59663686    -4.74244095
      20
Molecule       6561 -1851.43468533   CC(C)(O)CC1CO1
C     -0.30032930     1.39436601     0.17922675
C      0.10614691    -0.07490718    -0.02867294
C      0.82042287    -0.61104797     1.21408316
O     -1.05908476    -0.88379504    -0.18137221
C      1.01697797    -0.25411722    -1.27125270
C      0.45251873     0.35183520    -2.53790998
C      0.22388769    -0.43412946    -3.75726834
O     -0.87580444    -0.07032036    -2.91689072
H      0.57396078     2.04611288     0.28908385
H     -0.89896402     1.75991299    -0.66047509
H     -0.90962193     1.48057554     1.08307447
H      0.13844347    -0.58762326     2.06877459
H      1.13286179    -1.64792083     1.05939080
H      1.70267404    -0.01031784     1.45571813
H     -1.38918586    -0.74350237    -1.07884811
H      1.99970752     0.19571192    -1.08499383
H      1.16876718    -1.32996766    -1.40872033
H      0.59846774     1.42478582    -2.66048771
H      0.23457530     0.05234295    -4.73100658
H      0.47614950    -1.49327013    -3.76240758
      21
Molecule       6562 -1910.69291453   CC(C)(O)CN1CC1
C      0.13701654     1.55225059     0.06303733
C      0.06825600     0.01615229     0.02136946
C      0.64377642    -0.58397460     1.30429539
O     -1.29194285    -0.40252571    -0.05239245
C      0.81062916    -0.55326104    -1.20613817
N      0.09495668    -0.19618392    -2.43077669
C      0.65851035     0.85533844    -3.27307391
C      0.71586487    -0.57030073    -3.69527028
H      1.16989604     1.91004358     0.14206105
H     -0.30991500     1.98675188    -0.83553742
H     -0.42282880     1.92013418     0.92746814
H      0.08473411    -0.21852655     2.17042281
H      0.56321279    -1.67462083     1.28524812
H      1.69584742    -0.30998138     1.43281210
H     -1.52951178    -0.32075871    -0.98743520
H      1.86222855    -0.22006959    -1.22010393
H      0.80469443    -1.64638900    -1.12981439
H     -0.05607520     1.53648915    -3.72604930
H      1.58871657     1.31863657    -2.94943744
H      1.68595387    -1.06254389    -3.65592593
H      0.04392999    -0.94825560    -4.46059759
      20
Molecule       6563 -1889.54710044   CC12CC(C)(C1)C2O
C     -0.03138341     1.49029397    -0.00313135
C     -0.00570864    -0.01405006    -0.00699719
C      0.61704622    -0.96457253    -1.07326661
C      0.01853799    -1.92710159    -0.00389841
C      0.03090893    -3.43159334     0.00489396
C      0.63028290    -0.96094021     1.06143239
C     -1.22973792    -0.98628200    -0.03107899
O     -2.18219170    -0.99673221     0.99789601
H      0.97844394     1.90923195     0.06598833
H     -0.49439774     1.87681749    -0.91769110
H     -0.61111441     1.86650156     0.84717496
H      0.14868728    -0.97212563    -2.06305111
H      1.70759276    -0.95085014    -1.14786165
H      1.05090256    -3.82465458     0.07668092
H     -0.54028659    -3.81951834     0.85571303
H     -0.42095339    -3.83269566    -0.90896499
H      1.72227131    -0.94699902     1.13084035
H      0.20174642    -0.96472770     2.07071500
H     -1.80420001    -0.99506203    -0.96294518
H     -1.73097356    -0.98946039     1.84813961
      18
Molecule       6564 -1703.28409226   CC12CC(C)(O1)C2O
C      0.00056835     1.46736592     0.07915408
C     -0.05905102    -0.01561103    -0.09712174
C      0.62400202    -0.94241828    -1.12561759
C      0.00039021    -1.83937194    -0.03478652
C      0.15590661    -3.29984421     0.24213139
O      0.51106400    -0.87363271     0.99442385
C     -1.29205142    -0.96956789    -0.09291515
O     -2.11658620    -0.95824418     1.02484128
H      1.02930177     1.80045203     0.24547148
H     -0.38760316     1.96867999    -0.81309768
H     -0.60927151     1.77219066     0.93545143
H      0.20414715    -0.99059532    -2.13471639
H      1.71400519    -0.90662856    -1.11800162
H      1.20372870    -3.55320251     0.42861886
H     -0.43482373    -3.58454625     1.11851667
H     -0.19676202    -3.88504660    -0.61301158
H     -1.91115971    -1.02047845    -0.99208518
H     -1.50339386    -0.91262446     1.77453315
      18
Molecule       6565 -1705.05115893   CC12CC(O)(C1)C2O
C     -0.00194704     1.47262139     0.03334582
C      0.04274655    -0.02972904     0.02464587
C      0.61681568    -0.96142283    -1.08879230
C      0.07626895    -1.90797840     0.02349495
O     -0.00878178    -3.28906993     0.03022596
C      0.73866093    -0.96273733     1.07080310
C     -1.17343612    -0.99794455     0.06991076
O     -1.95349279    -0.94246664     1.23683430
H      1.00687254     1.89866733     0.01964750
H     -0.54126331     1.85596220    -0.83967662
H     -0.51146974     1.83797362     0.93084987
H      0.09180457    -0.96925847    -2.04873290
H      1.70158876    -0.93270523    -1.21956704
H      0.88169544    -3.65290832     0.07713592
H      1.83254400    -0.93654500     1.08088730
H      0.31270986    -0.96864689     2.07342353
H     -1.79878124    -1.01229023    -0.83431906
H     -2.40388416    -1.78819973     1.33114147
      22
Molecule       6566 -2073.88804711   CC1C2(C)CC1(C)C2
C     -0.16391998     1.58112013    -0.01131680
C      0.01924726     0.07028960     0.01440982
C      1.18478403    -0.63961217    -0.75848121
C      1.42825095    -0.63981202    -2.24470245
C      2.15423482    -0.15114983     0.36191136
C      0.87952547    -0.64474137     1.11370600
C      0.63827840    -0.65308462     2.60026596
C      0.90819406    -1.87271483     0.15402945
H      0.76463061     2.13727263     0.14178698
H     -0.58361042     1.90066193    -0.97211944
H     -0.86762214     1.89584923     0.76787237
H     -0.95302927    -0.41518909    -0.14545190
H      1.58296026     0.37749010    -2.62180467
H      2.31714080    -1.22771071    -2.49949534
H      0.57670096    -1.07020120    -2.78385309
H      3.05873632    -0.75060992     0.50774825
H      2.39264927     0.91376775     0.40369967
H      0.66431904     0.36205445     3.01240556
H     -0.34006405    -1.08558615     2.83868594
H      1.40069305    -1.24312315     3.12108054
H     -0.04064550    -2.39680323    -0.00211370
H      1.73602609    -2.57643747     0.28707880
      20
Molecule       6567 -1884.40215030   CC1C2(C)CC1(C)O2
C     -0.18243395     1.65795354    -0.01386974
C      0.01759765     0.15099689     0.01540969
C      1.19794781    -0.57488812    -0.70140560
C      1.42804645    -0.81343990    -2.16120180
C      2.18100237    -0.07162348     0.38702002
C      0.89119393    -0.58098181     1.08077561
C      0.62017859    -0.82944927     2.53186815
O      0.92349011    -1.75331782     0.16483109
H      0.74101393     2.22038936     0.14727293
H     -0.59659568     1.97122789    -0.97873800
H     -0.89611652     1.96521515     0.75871485
H     -0.92345350    -0.38384605    -0.14839973
H      1.60935968     0.13488825    -2.67744729
H      2.29698247    -1.46077492    -2.31439533
H      0.55444722    -1.29229345    -2.61431469
H      3.05519037    -0.70825218     0.53531399
H      2.42717683     0.99148500     0.43302087
H      0.61700072     0.11527353     3.08522162
H     -0.35396705    -1.31058481     2.66353642
H      1.38876376    -1.47850482     2.96263969
      20
Molecule       6568 -1888.93653373   CC1C2(C)CC1(O)C2
C     -0.13897622     1.57435148     0.07406686
C      0.04089343     0.06478773     0.03015989
C      0.87034214    -0.65030474    -1.09952769
C      0.58105442    -0.65543972    -2.57541133
C      2.17265360    -0.14841415    -0.39743200
C      1.22511926    -0.64141415     0.73854572
O      1.41798877    -0.58285339     2.10756157
C      0.92772239    -1.88748392    -0.14977546
H      0.78176716     2.13084188    -0.11771976
H     -0.87957667     1.89401899    -0.66763875
H     -0.50824796     1.88099423     1.05843391
H     -0.92098804    -0.42707212     0.22155341
H      0.59217547     0.36085290    -2.98462634
H      1.32688025    -1.24268575    -3.12228224
H     -0.40373739    -1.08846468    -2.78285622
H      3.07045367    -0.74895745    -0.57592196
H      2.40117565     0.91702820    -0.44775784
H      2.21825820    -1.07282387     2.32477400
H     -0.01576040    -2.40915100     0.03515424
H      1.75408560    -2.58579236    -0.31532079
      18
Molecule       6569 -1701.91298407   CC1C2(O)CC1(O)C2
C     -0.13663840     1.56847959    -0.00342247
C      0.04055957     0.05902185     0.02073050
C      1.20008186    -0.65222405    -0.73431350
O      1.34221587    -0.59102292    -2.10596225
C      2.19498803    -0.15786278     0.36499087
C      0.90709545    -0.65720706     1.09616689
O      0.61389044    -0.60338957     2.44394333
C      0.92883770    -1.90553167     0.15755099
H      0.79396084     2.12109617     0.14533547
H     -0.55762600     1.88200764    -0.96426686
H     -0.83416843     1.87751454     0.78189162
H     -0.92651677    -0.43315080    -0.13536932
H      2.12778354    -1.08884660    -2.35613991
H      3.09527656    -0.76485995     0.50743029
H      2.42555143     0.90658185     0.40481396
H      1.28290596    -1.10262094     2.92427538
H     -0.02251233    -2.42079947     0.00387278
H      1.76210414    -2.60318027     0.28901754
      16
Molecule       6570 -1515.59036250   OC1C2(O)CC1(O)C2
O      0.20837603     1.37323991    -0.17056901
C      0.03995105    -0.00223468    -0.01997974
C     -0.02599546    -0.68116731     1.37955451
O      1.00733703    -0.64778202     2.28880163
C     -1.47899735    -0.11900538     1.54062676
C     -1.36816512    -0.65965372     0.07481294
O     -2.30545789    -0.59467362    -0.93160743
C     -0.64893630    -1.91620879     0.65711715
H     -0.37392881     1.84148680     0.43584210
H      0.72353606    -0.47302243    -0.73092361
H      0.74554931    -1.13939896     3.07464577
H     -2.14150142    -0.67250582     2.21300217
H     -1.60382614     0.95777716     1.68680673
H     -3.09169515    -1.07771719    -0.65543575
H      0.00166439    -2.47333381    -0.02133590
H     -1.26238709    -2.57525108     1.27730071
      20
Molecule       6571 -1896.78855971   CC1(C)CC2(O)CC12
C     -0.07974415     1.56023235     0.07978886
C      0.02918009     0.03725376     0.02694611
C     -1.34123420    -0.59673900    -0.21879044
C      1.11956610    -0.55689476    -0.94584630
C      1.76888960    -1.26039619     0.25253226
O      2.22169267    -2.56966329     0.23404634
C      2.21204883    -0.26371468     1.28280055
C      0.75056013    -0.65804531     1.20308144
H      0.88807480     2.03673390     0.26243416
H     -0.46965021     1.95534541    -0.86544621
H     -0.76178936     1.87635944     0.87749422
H     -1.76399436    -0.26166049    -1.17280170
H     -1.27157958    -1.68912470    -0.24339670
H     -2.04679477    -0.32436924     0.57512541
H      0.69122051    -1.26207918    -1.66203721
H      1.74690627     0.16289395    -1.48349416
H      3.15256605    -2.56320011    -0.01479630
H      2.73722889    -0.70304847     2.12548173
H      2.55309623     0.73207746     1.00853001
H      0.24922098    -1.11412228     2.04957934
      18
Molecule       6572 -1711.58918008   CC1(O)CC2(O)CC12
C     -0.10153767     1.56446009     0.05945256
C      0.04865825     0.04916655     0.01080919
O     -1.21611349    -0.57389185    -0.16145951
C      1.13608629    -0.55339643    -0.96002690
C      1.76589600    -1.26542412     0.24528761
O      2.21737624    -2.57275383     0.22897792
C      2.19602423    -0.27135070     1.28304774
C      0.73519683    -0.66213871     1.18315892
H      0.85322403     2.06563125     0.24088472
H     -0.49279351     1.94248341    -0.89368282
H     -0.80091947     1.84894545     0.85145014
H     -1.61297454    -0.21750328    -0.96404312
H      0.66391553    -1.25856811    -1.64669873
H      1.77518733     0.14298083    -1.51500990
H      3.15425927    -2.56637718     0.00394168
H      2.70392901    -0.71231558     2.13522477
H      2.54278694     0.72525725     1.01823683
H      0.19814861    -1.10898221     2.01042455
      21
Molecule       6573 -1962.65446362   CC12CC(C)(C)C1N2
C      0.02022545     1.56502450     0.03529334
C     -0.04756369     0.06794369     0.07231370
C     -1.32763298    -0.78383494    -0.01078224
C     -0.68585133    -1.81499770     0.99207836
C     -1.36238949    -1.76587758     2.36292226
C     -0.54458394    -3.25647161     0.50642538
C      0.59586045    -0.94693909     0.97735409
N      1.10822725    -0.70921520    -0.36835572
H      1.03201676     1.90570087     0.27022403
H     -0.23849140     1.94470182    -0.96078050
H     -0.67679208     2.01159752     0.75274332
H     -2.21313489    -0.29587518     0.40590261
H     -1.57488656    -1.15663957    -1.01156807
H     -2.36739371    -2.20068252     2.32272174
H     -0.78424719    -2.32861997     3.10530097
H     -1.45431043    -0.73608238     2.72422807
H     -0.02553440    -3.32053582    -0.45591289
H      0.01761510    -3.86124102     1.22710495
H     -1.52804759    -3.72258942     0.37585117
H      1.27827554    -0.81686600     1.81258969
H      0.87063601    -1.45108876    -1.02456606
      20
Molecule       6574 -1900.12565507   CC12CC(C)(C)C1O2
C      0.07316493     1.55754189    -0.03128976
C     -0.08523382     0.07961199     0.11731538
C     -1.36889256    -0.76350581     0.03024075
C     -0.70566065    -1.81242337     1.01008446
C     -1.37894548    -1.82742508     2.38133323
C     -0.50357277    -3.21648322     0.44961667
C      0.55171742    -0.91099764     1.00166928
O      0.97935259    -0.76528338    -0.35867821
H      1.08850331     1.86151548     0.23706175
H     -0.11208771     1.86636752    -1.06660874
H     -0.63606995     2.09209269     0.60905483
H     -2.24465073    -0.27727523     0.46883369
H     -1.61354317    -1.12004365    -0.97379155
H     -2.37803652    -2.27276317     2.32076304
H     -0.79505893    -2.41433749     3.09988758
H     -1.48719369    -0.81531482     2.78705963
H      0.03679140    -3.17398732    -0.49926619
H      0.06995145    -3.84089256     1.14477631
H     -1.46605324    -3.71142219     0.27676165
H      1.30823376    -0.79990591     1.77335886
      19
Molecule       6575 -1779.31188451   CC12CC(C)(O)C1N2
C      0.05868404     1.53680405    -0.03903628
C     -0.04785699     0.04543188     0.06463510
C     -1.34882771    -0.77408640     0.02217721
C     -0.70087805    -1.78477973     1.04153283
C     -1.39822645    -1.84400058     2.39372359
O     -0.43452064    -3.08614053     0.53728604
C      0.57412600    -0.93022170     1.02853466
N      1.08673001    -0.78428002    -0.32815715
H      1.07894835     1.86079746     0.18183699
H     -0.18991934     1.87710799    -1.05145880
H     -0.62707214     2.03215328     0.65694301
H     -2.21452190    -0.25304932     0.44138724
H     -1.61682082    -1.18733620    -0.95628986
H     -2.38777425    -2.30851782     2.30351606
H     -0.80455236    -2.43583321     3.09743041
H     -1.53722282    -0.84236258     2.81217750
H     -1.27416821    -3.54902411     0.44338623
H      1.24939704    -0.78032016     1.86495255
H      0.82649013    -1.58195104    -0.90608719
      18
Molecule       6576 -1713.17489651   CC12CC(C)(O)C1O2
C      0.07316590     1.54389224     0.00397646
C     -0.08539639     0.06238594     0.10806159
C     -1.36734062    -0.78056351    -0.01168950
C     -0.71384817    -1.81166748     0.99642490
C     -1.39395421    -1.82333980     2.36249840
O     -0.47120981    -3.11717210     0.52445114
C      0.55243461    -0.94334185     0.98107509
O      0.97165740    -0.77802757    -0.37568826
H      1.08821520     1.83928921     0.28243618
H     -0.11089827     1.88267762    -1.02194890
H     -0.63700911     2.05950614     0.65872202
H     -2.26841179    -0.30340276     0.38308644
H     -1.55086241    -1.16964243    -1.01533415
H     -2.39341817    -2.26951447     2.29154829
H     -0.80490806    -2.41270663     3.07227522
H     -1.51132981    -0.81155255     2.76299035
H     -1.30235853    -3.60345961     0.54699740
H      1.31010909    -0.85177319     1.75316344
      22
Molecule       6577 -2084.59524118   CC12CC1C(C)(C)C2
C      0.03796235     1.56657241     0.05751183
C      0.04698672     0.06558911     0.00459075
C     -0.89854436    -0.79363129     0.79645481
C      0.58363852    -0.96331442     1.00555627
C      1.23773485    -1.77801235    -0.12994423
C      2.76216687    -1.65449677    -0.08079557
C      0.82352728    -3.24272799    -0.26670358
C      0.61469582    -0.76345496    -1.15961456
H      1.01949033     1.98368961    -0.19680161
H     -0.69038617     1.98566284    -0.64822510
H     -0.22927445     1.92664066     1.05681344
H     -1.41652613    -0.28633231     1.60538330
H     -1.49338548    -1.56614591     0.31392966
H      1.03908047    -0.79557667     1.97685660
H      3.17466189    -2.21566793     0.76624707
H      3.21848899    -2.04773828    -0.99648077
H      3.07218587    -0.60997303     0.03006778
H     -0.26364539    -3.36120896    -0.29188688
H      1.22534050    -3.67749591    -1.18962960
H      1.20405048    -3.83710882     0.57219696
H     -0.12721696    -1.17062311    -1.85577722
H      1.37965018    -0.23737233    -1.73783402
      20
Molecule       6578 -1899.20133362   CC12CC1C(C)(C)O2
C      0.11472907     1.49037665    -0.03842052
C      0.06301922     0.00079468     0.06431798
C     -0.93029170    -0.81453121     0.83407194
C      0.55562732    -1.01466660     1.07163743
C      1.19844126    -1.71991156    -0.13011854
C      2.71021248    -1.53043134    -0.17135600
C      0.79628150    -3.15070341    -0.45361504
O      0.56474928    -0.75752108    -1.04579488
H      1.12988125     1.83658024    -0.25665681
H     -0.54173209     1.84126608    -0.84314696
H     -0.22074055     1.95208539     0.89476712
H     -1.44048058    -0.29291045     1.63871382
H     -1.52950488    -1.56582818     0.32802510
H      1.02379325    -0.88163603     2.03896191
H      3.20015430    -2.16614213     0.57482728
H      3.09902126    -1.79711712    -1.15896368
H      2.97521877    -0.48998321     0.03451244
H     -0.28546800    -3.28838962    -0.39573126
H      1.11781896    -3.41074839    -1.46750899
H      1.27176180    -3.84882095     0.24341166
      20
Molecule       6579 -1901.11712003   CC12CC1C(C)(O)C2
C     -0.02160851     1.54317957     0.05725422
C      0.04167473     0.04428137    -0.00218455
C     -0.86060921    -0.85885678     0.79034842
C      0.62640899    -0.95765357     1.00390898
C      1.27536314    -1.75324477    -0.12698329
C      2.79933200    -1.71165886    -0.10124667
O      0.80716781    -3.09324708    -0.16714589
C      0.63826136    -0.75854140    -1.16817588
H      0.94278420     1.99696161    -0.20035033
H     -0.76822692     1.93753414    -0.64318944
H     -0.29691792     1.88881071     1.05932685
H     -1.40392231    -0.37774855     1.59821884
H     -1.39220970    -1.67847597     0.31543238
H      1.08361180    -0.77860938     1.97118193
H      3.17802784    -2.29504037     0.74415932
H      3.21606207    -2.13350826    -1.02464887
H      3.16745825    -0.68548666    -0.00850714
H      1.22073755    -3.52982075    -0.91980371
H     -0.08352206    -1.20408574    -1.86055022
H      1.39204094    -0.20877730    -1.73959614
      20
Molecule       6580 -1951.94915208   CC12CC(C)(C1)C=C2
C     -0.01633695     1.55498289     0.03726842
C      0.02354880     0.04410250     0.02777776
C      0.97860995    -0.78134244    -0.90777953
C      0.62162383    -1.93118446     0.10174382
C      1.42524719    -3.20620464     0.21555703
C      0.64627179    -0.80319024     1.19524679
C     -0.89875175    -2.01815214    -0.13952399
C     -1.28500546    -0.74255068    -0.18711131
H      0.98074608     1.97812929     0.19735667
H     -0.39587143     1.94743624    -0.91321759
H     -0.66874521     1.92918652     0.83465584
H      0.67495616    -0.91232189    -1.94994911
H      2.02559323    -0.46193368    -0.84331483
H      2.48609724    -2.99394937     0.38408183
H      1.07268466    -3.82373944     1.04972842
H      1.34694629    -3.80693562    -0.69794235
H      1.66107979    -0.48588248     1.46325484
H      0.03647667    -0.95429937     2.09012012
H     -1.47295677    -2.92945856    -0.23988868
H     -2.26569646    -0.31142649    -0.33758041
      18
Molecule       6581 -1764.84716374   CC12CC(C)(O1)C=C2
C      0.06793731     1.52299542     0.12266739
C      0.01099776     0.02896827    -0.02560178
C      0.61752566    -0.77582597    -1.21918829
C      0.61930867    -1.83464772    -0.07071396
C      1.54836136    -3.01244698     0.01293441
O      0.91930607    -0.72736526     0.85054359
C     -0.90247666    -2.00598266     0.16307796
C     -1.31551510    -0.74040903     0.19411818
H      1.08126580     1.89307129    -0.05440368
H     -0.60761739     2.00391707    -0.59222624
H     -0.23485958     1.81941742     1.13204910
H      0.00111593    -0.95565798    -2.10286646
H      1.62567452    -0.44047566    -1.48014622
H      2.58238045    -2.70559528    -0.16536941
H      1.49280340    -3.47434527     1.00387632
H      1.27640344    -3.76726512    -0.73206332
H     -1.44386396    -2.93648242     0.25942134
H     -2.29994709    -0.31342619     0.32369860
      18
Molecule       6582 -1765.94342278   CC12CC(O)(C1)C=C2
C      0.00382975     1.53617586     0.02393641
C      0.02598939     0.02549424     0.03097507
C      0.97420245    -0.81500840    -0.90549414
C      0.60429878    -1.93216804     0.11111408
O      1.37720167    -3.08859529     0.15080484
C      0.65053231    -0.80865545     1.20938590
C     -0.91871753    -2.02825245    -0.11918757
C     -1.29217825    -0.74930185    -0.16912504
H      1.00642070     1.94893679     0.17407880
H     -0.37647552     1.92147736    -0.92901614
H     -0.64013620     1.92571755     0.82059636
H      0.66567489    -0.95674552    -1.94357130
H      2.02348079    -0.50937507    -0.83938526
H      1.03511422    -3.65884411     0.84755896
H      1.67146081    -0.50251333     1.46047973
H      0.04166142    -0.94469526     2.10704579
H     -1.48875593    -2.94155215    -0.22341234
H     -2.26870084    -0.30805873    -0.31854923
      16
Molecule       6583 -1579.18468212   OC12CC(O)(C1)C=C2
O     -0.09553818     1.40719256    -0.00006365
C     -0.01900720     0.01965678     0.00747706
C      0.32353201    -0.82940776     1.29133554
C     -0.35788719    -1.93168976     0.42756045
O     -0.77985517    -3.10025120     1.05011554
C     -1.34014784    -0.80162087    -0.06705831
C      0.61357456    -1.99957248    -0.76894675
C      0.83451386    -0.71410475    -1.04754695
H      0.79148242     1.76070584     0.12677203
H      1.37560339    -0.97220472     1.54717796
H     -0.27273127    -0.54042859     2.16137319
H     -1.24287233    -3.64003463     0.40041295
H     -2.06732237    -0.50926594     0.69566701
H     -1.80353100    -0.91741147    -1.04918287
H      0.99657472    -2.90284316    -1.22461511
H      1.44003773    -0.24505295    -1.81145169
      22
Molecule       6584 -2099.85438894   CC12CC(C)(C1)CC2
C     -0.03044718     1.52483128     0.03343413
C      0.02470824     0.01466035     0.02969473
C      0.99208620    -0.78573284    -0.89604933
C      0.73084500    -1.93409330     0.12691932
C      1.65362856    -3.12278910     0.26528458
C      0.65565745    -0.80312751     1.19869827
C     -0.76901344    -2.21579224    -0.11630390
C     -1.30006799    -0.75022005    -0.18941846
H      0.96021687     1.96295727     0.19552976
H     -0.41323359     1.90851988    -0.91980314
H     -0.69241857     1.89395719     0.82586303
H      0.69875888    -0.94409681    -1.93976192
H      2.01888782    -0.41127860    -0.84820597
H      2.68967902    -2.81003629     0.43389778
H      1.35549607    -3.75834933     1.10765249
H      1.63534332    -3.74432251    -0.63791276
H      1.64482706    -0.43062355     1.48085273
H      0.05067627    -0.97760413     2.09536612
H     -0.93591287    -2.77498775    -1.04287694
H     -1.21619120    -2.78948983     0.70222897
H     -2.03647845    -0.52571737     0.58929298
H     -1.75619569    -0.51121594    -1.15581227
      20
Molecule       6585 -1910.34213673   CC12CC(C)(C1)OC2
C     -0.06868601     1.52975616     0.02839183
C      0.03482862     0.02359735     0.02900942
C      0.99402127    -0.77792970    -0.91285329
C      0.68044985    -1.90538526     0.10756575
C      1.41924458    -3.20992559     0.20643873
C      0.67431121    -0.79900480     1.19690417
O     -0.72984134    -2.13816130    -0.10847579
C     -1.24930221    -0.79589718    -0.17379099
H      0.91089028     1.99381703     0.18123309
H     -0.46818435     1.89942049    -0.92319985
H     -0.73286764     1.88193514     0.82626956
H      0.68762385    -0.94362754    -1.94959998
H      2.02517307    -0.42121156    -0.86174243
H      2.48629015    -3.03620389     0.37144834
H      1.03114730    -3.80802731     1.03685254
H      1.29892676    -3.78924106    -0.71435086
H      1.67327047    -0.44443145     1.46051852
H      0.07503081    -0.98396775     2.09291141
H     -1.99278200    -0.63535541     0.61770845
H     -1.72536900    -0.61770362    -1.14673304
      20
Molecule       6586 -1915.43876864   CC12CC(C)(CC1)O2
C     -0.13640905     1.48916491    -0.00580148
C      0.03334252    -0.00364856    -0.01981843
C      0.77799804    -0.78395906    -1.12965067
C     -0.23707397    -1.85129250    -0.65472000
C     -0.78514268    -2.94343538    -1.52898906
C      0.26176221    -2.19322554     0.77117357
C      0.47540716    -0.73356513     1.27275070
O     -1.17636919    -0.75802095    -0.37273511
H      0.81648832     1.97941351     0.21988487
H     -0.49292802     1.85205894    -0.97378552
H     -0.86033082     1.78533527     0.76077383
H      0.53437881    -0.40646889    -2.12442755
H      1.84968227    -0.97692745    -1.02453917
H     -0.01388298    -3.69447163    -1.72997477
H     -1.62551948    -3.44356693    -1.03598506
H     -1.13613142    -2.54204506    -2.48370530
H     -0.50516336    -2.72836785     1.33645023
H      1.17533831    -2.79491914     0.76857395
H      1.50943567    -0.51231570     1.55292527
H     -0.17510035    -0.47336153     2.11133456
      20
Molecule       6587 -1914.14547162   CC12CC(O)(C1)CC2
C     -0.01334234     1.51200616     0.01456513
C      0.03373582     0.00275387     0.03473951
C      0.99628104    -0.81412294    -0.88599601
C      0.71579392    -1.93039686     0.14507277
O      1.60187496    -3.00492916     0.21088607
C      0.66002924    -0.79709813     1.21875332
C     -0.77963453    -2.22766609    -0.08998676
C     -1.29914581    -0.75970589    -0.17191762
H      0.98008905     1.94658986     0.16691168
H     -0.39679695     1.88194883    -0.94379650
H     -0.67080907     1.89678646     0.80312940
H      0.70322395    -0.98623310    -1.92633302
H      2.02780452    -0.45791973    -0.83280888
H      1.24991926    -3.64921150     0.83459469
H      1.65785775    -0.44102299     1.48565457
H      0.05280852    -0.95245844     2.11700795
H     -0.93832976    -2.79688731    -1.01045555
H     -1.22237119    -2.79137603     0.73907539
H     -2.02975531    -0.52270847     0.60824935
H     -1.75625376    -0.52767482    -1.13915218
      18
Molecule       6588 -1723.32988225   CC12CC(O)(C1)CO2
C     -0.08273962     1.50044645     0.00363251
C      0.09046312     0.01031551     0.04274392
C      1.04240475    -0.79894591    -0.88336573
C      0.69659732    -1.90865212     0.14076521
O      1.47276056    -3.05988109     0.18859465
C      0.69635951    -0.78430128     1.23133095
C     -0.81860764    -2.04046889    -0.10833376
O     -1.18551804    -0.65307552    -0.15988724
H      0.87554819     2.00449217     0.15625349
H     -0.49092824     1.81233297    -0.96280178
H     -0.77578306     1.82524082     0.78592683
H      0.73640412    -0.93848323    -1.92278115
H      2.08398886    -0.48086131    -0.81399492
H      1.13672889    -3.62771062     0.89107362
H      1.70633997    -0.46669194     1.49592913
H      0.06948620    -0.90930193     2.11834541
H     -1.04997732    -2.54481896    -1.05436660
H     -1.34824288    -2.55061968     0.70825494
      18
Molecule       6589 -1727.87744337   OC12CC(O)(C1)CC2
O     -0.07637098     1.38344594     0.00451353
C     -0.02052129    -0.00770016     0.02031099
C      0.29734693    -0.83887904     1.30826639
C     -0.44521204    -1.93524328     0.51078986
O     -0.94667703    -3.02954768     1.21056611
C     -1.35099380    -0.79092777    -0.05563558
C      0.51938739    -2.19789471    -0.66737786
C      0.84321849    -0.71886234    -1.04539485
H      0.82527458     1.72241857     0.02930924
H      1.34240787    -1.01725253     1.57898974
H     -0.27799295    -0.49308967     2.16869083
H     -1.35323555    -3.63221856     0.57812627
H     -2.07713590    -0.44353297     0.68121670
H     -1.81695320    -0.92099271    -1.03707613
H      1.39771256    -2.76709428    -0.35007361
H      0.03335561    -2.74503298    -1.48277163
H      0.53270979    -0.45209126    -2.05956571
H      1.90712085    -0.47950947    -0.93920586
      18
Molecule       6590 -1791.14483057   CC12CC(C1)(C2)C#C
C     -0.02056387     1.46848619     0.01403288
C      0.00234638    -0.03521734     0.00040599
C      0.62884480    -0.96281452    -1.08706450
C      0.03103383    -1.93319063    -0.01683029
C      0.64485230    -0.98204569     1.06134659
C     -1.22403616    -1.00077205     0.00098329
C      0.05277812    -3.36734813    -0.02984596
C      0.07104446    -4.57048977    -0.04076914
H      0.99546915     1.87831593     0.00908426
H     -0.54510861     1.86267710    -0.86331391
H     -0.53008024     1.84699516     0.90701436
H      0.14521407    -0.97123215    -2.06783980
H      1.71889685    -0.95558134    -1.17504377
H      1.73605947    -0.97625241     1.13304710
H      0.17616608    -1.00800799     2.04906807
H     -1.83116936    -1.02827141     0.91016475
H     -1.84504196    -1.01198882    -0.89909625
H      0.08719109    -5.63191292    -0.05042783
      17
Molecule       6591 -1708.77668264   CC12CC(C1)(C2)C#N
C     -0.02004072     1.46670817     0.01380801
C      0.00232272    -0.03614294     0.00028493
C      0.62990618    -0.96501128    -1.08915499
C      0.03008254    -1.92458990    -0.01658530
C      0.64610627    -0.98401864     1.06362226
C     -1.22680605    -1.00212139     0.00083469
C      0.05120422    -3.36546717    -0.02934265
N      0.06819173    -4.52193040    -0.03954760
H      0.99632149     1.87480021     0.00862264
H     -0.54461961     1.85986615    -0.86358811
H     -0.52940881     1.84390205     0.90700751
H      0.14532985    -0.97591335    -2.06861439
H      1.71931817    -0.96083726    -1.17511149
H      1.73669114    -0.98130060     1.13308684
H      0.17651608    -1.01238227     2.04996696
H     -1.83206677    -1.03168324     0.91017340
H     -1.84578185    -1.01592402    -0.89974870
      16
Molecule       6592 -1578.80629391   CC12CC(C1)(N2)C#N
C     -0.07958875     1.43893533     0.01573171
C      0.04508534    -0.05398253     0.00482802
C      0.64226399    -0.96907247    -1.10457188
C      0.02996886    -1.88796268    -0.01405048
C      0.70203274    -0.99238314     1.06410346
N     -1.18403029    -0.97132326    -0.04164647
C     -0.08558219    -3.32646173    -0.02216626
N     -0.16154344    -4.47996626    -0.01536596
H      0.90855493     1.90827726    -0.02364225
H     -0.65932260     1.77921172    -0.84742955
H     -0.58226958     1.78529218     0.92497026
H      0.11026293    -0.96726522    -2.05556487
H      1.72740304    -0.98849287    -1.21023275
H      1.79373785    -1.01421574     1.13390309
H      0.23017705    -1.01118660     2.05053958
H     -1.62513992    -0.98688806     0.88494734
      16
Molecule       6593 -1597.22306932   CC12CC(C1)(O2)C#C
C     -0.14935207     1.40808869     0.01233336
C      0.07659743    -0.06933218    -0.00233430
C      0.67360407    -0.97277717    -1.11423758
C      0.05484995    -1.87760121    -0.01311610
C      0.72471556    -0.98637011     1.06907214
O     -1.11977502    -0.96067542     0.02009956
C     -0.15530299    -3.29352088    -0.01695163
C     -0.30415989    -4.48635951    -0.02077293
H      0.80797848     1.93850304    -0.00115354
H     -0.72886410     1.71621399    -0.86308138
H     -0.69644770     1.70291453     0.91284144
H      0.12790009    -0.97014852    -2.05835416
H      1.75900291    -0.99566287    -1.24015259
H      1.81481788    -1.01043982     1.14371285
H      0.22383346    -0.99578371     2.03767004
H     -0.44219385    -5.53942861    -0.02397127
      15
Molecule       6594 -1512.48481813   CC12CC(C1)(O2)C#N
C     -0.14394008     1.40768855     0.01197868
C      0.08309476    -0.06772292    -0.00259238
C      0.67740352    -0.97551489    -1.11639837
C      0.05127415    -1.86531230    -0.01334070
C      0.72690723    -0.98947252     1.07152974
O     -1.11818235    -0.96657175     0.01882771
C     -0.16454602    -3.29195842    -0.01756842
N     -0.30057584    -4.43946261    -0.02183338
H      0.81392104     1.93670822    -0.00577966
H     -0.72623716     1.71396177    -0.86184019
H     -0.68691749     1.70240821     0.91461435
H      0.13146144    -0.97281380    -2.05978477
H      1.76227126    -1.00406278    -1.23888564
H      1.81619793    -1.01926166     1.14445308
H      0.22419258    -0.99896892     2.03859956
      16
Molecule       6595 -1605.89274014   OC12CC(C1)(C2)C#C
O     -0.08199789     1.33026852     0.00478160
C      0.02176767    -0.04396809     0.00140355
C      0.66712867    -0.97223056     1.07833193
C      0.04364565    -1.91779496    -0.00230011
C     -1.20969747    -0.97566773     0.00864230
C      0.65128569    -0.96810747    -1.08834061
C      0.05383731    -3.34862185    -0.00513363
C      0.06104644    -4.55165443    -0.00749503
H      0.80478642     1.70652174    -0.00168445
H      1.75856575    -0.97837492     1.14517424
H      0.19444751    -0.98910884     2.06298053
H     -1.81246062    -0.98892413     0.91946696
H     -1.82567476    -0.98548803    -0.89334080
H      0.16428222    -0.98127972    -2.06604241
H      1.74162958    -0.97396588    -1.17113919
H      0.06797651    -5.61319983    -0.00916156
      15
Molecule       6596 -1523.17632447   OC12CC(C1)(C2)C#N
O     -0.08198987     1.32601171     0.00546740
C      0.02306488    -0.04381083     0.00157104
C      0.66867191    -0.97571744     1.08037817
C      0.04291246    -1.90955385    -0.00282940
C     -1.21148770    -0.97582385     0.00848635
C      0.65276711    -0.97076377    -1.09081836
C      0.05192812    -3.34581795    -0.00617593
N      0.06044447    -4.50233653    -0.00896182
H      0.80218068     1.70886221    -0.00012847
H      1.75944120    -0.98599693     1.14576592
H      0.19444117    -0.99508501     2.06353294
H     -1.81242444    -0.99111637     0.91971819
H     -1.82570578    -0.98697878    -0.89390708
H      0.16418333    -0.98566207    -2.06699821
H      1.74246099    -0.98070866    -1.17222440
      18
Molecule       6597 -1764.29495541   CC12CC(C1)(C2)C=O
C     -0.02668585     1.46879640     0.00183176
C      0.00358477    -0.03571118     0.00191296
C      0.62983414    -0.96921543    -1.08314400
C      0.04781778    -1.92259104     0.01247343
C      0.65247738    -0.97142035     1.07453806
C     -1.22071517    -1.00621449     0.00430282
C      0.06574196    -3.41001001    -0.00532261
O      0.56958506    -4.09929469     0.84680725
H      0.98820553     1.88104978    -0.00541677
H     -0.55284477     1.85393058    -0.87846173
H     -0.53701808     1.85034099     0.89288820
H      0.13928415    -0.98447467    -2.06046365
H      1.71918620    -0.95726123    -1.17707696
H      1.74276952    -0.95462396     1.14684859
H      0.18495369    -0.98584196     2.06215732
H     -1.83263949    -1.02871516     0.91020156
H     -1.83523417    -1.02425294    -0.90017810
H     -0.43703869    -3.86609937    -0.89099298
      16
Molecule       6598 -1570.82751102   CC12CC(C1)(O2)C=O
C     -0.11036490     1.41670451    -0.10540348
C      0.08322659    -0.06249625    -0.00636542
C      0.76147362    -1.04752507    -0.99879423
C      0.00936364    -1.85488110     0.08647285
C      0.60878928    -0.92004193     1.17760485
O     -1.13541515    -0.93103428    -0.03665176
C     -0.27490941    -3.31856607     0.17815797
O      0.56484906    -4.16909835     0.02995252
H      0.85691454     1.92739670    -0.06952064
H     -0.60475263     1.67530221    -1.04646641
H     -0.72610729     1.77929768     0.72298035
H      0.31285954    -1.08968768    -1.99193609
H      1.85168663    -1.10209345    -1.01222852
H      1.68599324    -0.96715551     1.35089827
H      0.02202913    -0.85391825     2.09459033
H     -1.33576577    -3.55900512     0.41127192
      16
Molecule       6599 -1579.33591191   OC12CC(C1)(C2)C=O
O     -0.06446992     1.32851665     0.00630244
C      0.02019956    -0.04629894     0.00176209
C      0.66106922    -0.98259004     1.07721179
C      0.00698822    -1.90891897    -0.00340545
C     -1.22482869    -0.96434024     0.00785777
C      0.64580618    -0.97634683    -1.08796346
C      0.02664360    -3.39366439    -0.00837441
O     -0.95620525    -4.09235618    -0.00684254
H      0.82675862     1.69473260     0.00146765
H      1.75295418    -0.99780484     1.13738137
H      0.19319602    -0.99428010     2.06430138
H     -1.82866169    -0.96606641     0.91734753
H     -1.84136893    -0.96091699    -0.89304863
H      0.16403041    -0.98253604    -2.06838417
H      1.73673469    -0.99129242    -1.16358681
H      1.04934275    -3.83792893    -0.01405405
      20
Molecule       6600 -1883.64286385   CC12CC(CO)(C1)C2
C     -0.01629737     1.45172592     0.02150735
C     -0.00309264    -0.05352536     0.00711367
C      0.61944322    -0.98545664    -1.08235375
C      0.01579189    -1.94212387    -0.01504225
C      0.03213444    -3.44276009    -0.03500906
O     -0.63086134    -3.90640783     1.13412735
C      0.63317900    -1.00742327     1.06578350
C     -1.23342302    -1.01365060     0.00453213
H      1.00222316     1.85580078     0.01839982
H     -0.53786344     1.85064983    -0.85570328
H     -0.52451658     1.83184988     0.91470566
H      0.13813754    -0.97901560    -2.06575967
H      1.71061695    -0.97375165    -1.17170010
H     -0.46853128    -3.80292425    -0.94923613
H      1.07562038    -3.79780338    -0.07147587
H     -0.62345452    -4.86783229     1.12051471
H      1.72567126    -0.99819740     1.13839833
H      0.16547305    -1.03023833     2.05345933
H     -1.84284294    -1.03696670     0.91163318
H     -1.85458268    -1.01010474    -0.89716167
      18
Molecule       6601 -1694.91876353   CC12CC(CO)(C1)O2
C     -0.21193234     1.32782978     0.09891203
C      0.07144895    -0.13945560     0.03178996
C      0.66007290    -0.98656595    -1.13160547
C      0.12486087    -1.93932603    -0.03762444
C     -0.14674326    -3.41423130    -0.04154157
O     -0.85822176    -3.79613623     1.12028991
C      0.79362297    -1.06151810     1.04817017
O     -1.09036312    -1.07749922     0.06730750
H      0.72319170     1.89533924     0.06029805
H     -0.84033800     1.63746838    -0.74156891
H     -0.72917376     1.57645277     1.03054840
H      0.08030320    -0.96789557    -2.05588424
H      1.73953766    -0.94931381    -1.29985206
H     -0.69511386    -3.67464984    -0.96136504
H      0.79637365    -3.97141787    -0.04423795
H     -1.57934763    -3.16172585     1.21412777
H      1.88592955    -1.03320490     1.08309644
H      0.33455737    -1.11581347     2.03559202
      22
Molecule       6602 -2073.47702841   CCC12CC(C)(C1)C2
C      0.02645661     1.52411766     0.00932418
C     -0.06298569    -0.00641301     0.00316529
C     -1.47917806    -0.52667941     0.01353263
C     -2.59584729    -0.27812350    -1.04923623
C     -3.25287625    -1.19545480     0.02645969
C     -4.66139954    -1.72596464     0.03671711
C     -1.92886652    -2.01893372     0.01186761
C     -2.57718314    -0.28614740     1.09740262
H      1.06833277     1.85835474     0.00133945
H     -0.46916187     1.95242714    -0.86817596
H     -0.45303214     1.94434902     0.89959651
H      0.45433130    -0.40226214    -0.88102670
H      0.47012520    -0.41024139     0.87427049
H     -2.98807087     0.74098244    -1.12732190
H     -2.43718758    -0.71966961    -2.03887809
H     -4.85905121    -2.33999789    -0.84912919
H     -4.84352153    -2.34701421     0.92099907
H     -5.39151279    -0.90878872     0.04635967
H     -1.71815192    -2.59344715    -0.89639401
H     -1.70240577    -2.60019278     0.91201327
H     -2.40137879    -0.73507063     2.08080847
H     -2.96790712     0.73232635     1.18990546
      20
Molecule       6603 -1883.57446531   CCC12CC(C)(C1)O2
C     -0.10630748     1.52418934     0.09280217
C     -0.09961743    -0.00710689     0.03699650
C     -1.47389917    -0.59416991    -0.09698685
C     -2.59031775    -0.31061290    -1.13880884
C     -3.18235255    -1.16994764     0.00786864
C     -4.60715728    -1.52256319     0.30025028
C     -1.92459152    -2.07621944    -0.04403594
O     -2.46499922    -0.29914036     0.97921281
H      0.90457138     1.91459547     0.24149220
H     -0.49882003     1.95245965    -0.83511614
H     -0.73586688     1.87435975     0.91526601
H      0.50737384    -0.35953636    -0.80663784
H      0.35843633    -0.41626159     0.94595701
H     -2.94785816     0.71971843    -1.17255909
H     -2.49796550    -0.76442875    -2.12980209
H     -5.00938758    -2.16349504    -0.49072931
H     -4.68311503    -2.05757581     1.25179412
H     -5.22178705    -0.61914460     0.35999666
H     -1.77010093    -2.69541854    -0.93234421
H     -1.69127562    -2.59705213     0.88651330
      20
Molecule       6604 -1888.40377819   CCC12CC(O)(C1)C2
C     -0.01884563     1.52132133     0.03606397
C      0.04182357    -0.00695770    -0.06670515
C      0.73599595    -0.50027056    -1.31081071
C      2.21294902    -0.22338480    -1.75130035
C      1.60536848    -1.12389329    -2.84615552
O      2.31833303    -1.54179258    -3.95460391
C      0.97609154    -1.98898822    -1.71179623
C      0.32561066    -0.23474855    -2.79548089
H      0.98564229     1.95685229     0.04559965
H     -0.56082461     1.95350552    -0.81145378
H     -0.52760939     1.83355978     0.95311138
H      0.55820128    -0.41494085     0.81210591
H     -0.97560134    -0.41899843    -0.04127924
H      2.45775409     0.80124386    -2.04377655
H      2.99832196    -0.66781212    -1.13329314
H      1.74024418    -2.08615519    -4.49983068
H      1.66980352    -2.55897587    -1.08711001
H      0.08600077    -2.57316301    -1.96746330
H     -0.61086450    -0.69323032    -3.12990419
H      0.42869746     0.78993955    -3.16269909
      20
Molecule       6605 -1882.69657957   COC12CC(C)(C1)C2
C     -0.01676836     1.34208449     0.01385086
O      0.03921033    -0.06858519    -0.06372229
C      0.67821620    -0.54754081    -1.18493114
C      2.16568065    -0.34681495    -1.61970362
C      1.52493788    -1.30948586    -2.66855505
C      2.20354923    -1.93156160    -3.85744489
C      0.85249525    -2.05230649    -1.46825720
C      0.28253426    -0.36423573    -2.68549684
H      0.98778708     1.78746449     0.04361692
H     -0.56511189     1.77419405    -0.83526171
H     -0.54216405     1.59090282     0.93840998
H      2.45499254     0.64292921    -1.98488246
H      2.92900346    -0.77647821    -0.96455894
H      3.05112589    -2.55251714    -3.54754509
H      1.51054093    -2.56740472    -4.41909733
H      2.58305937    -1.16444804    -4.54138597
H      1.51871183    -2.60201959    -0.79738523
H     -0.05780043    -2.61661248    -1.68965380
H     -0.66596493    -0.80971209    -2.99915809
H      0.43282811     0.62421673    -3.12937579
      18
Molecule       6606 -1695.73452584   COC12CC(O)(C1)C2
C      0.00303942     1.34164125     0.00172807
O      0.04700372    -0.07068396    -0.07314328
C      0.67296381    -0.55629765    -1.19414005
C      2.16312143    -0.36242437    -1.64235395
C      1.50466638    -1.31700306    -2.66442624
O      2.19462881    -1.85016853    -3.73303118
C      0.83878638    -2.06766800    -1.46467218
C      0.26208318    -0.37060571    -2.69370295
H      1.01169024     1.77744021     0.02230974
H     -0.54880187     1.77471883    -0.84426779
H     -0.51279785     1.59479994     0.93027605
H      2.45103152     0.62230001    -2.01871617
H      2.92797724    -0.79644949    -0.99374496
H      1.59333059    -2.41085537    -4.23476176
H      1.50869968    -2.61250159    -0.79511667
H     -0.07834191    -2.62515138    -1.67540189
H     -0.69161153    -0.81475103    -2.99347650
H      0.41639264     0.61491643    -3.14018071
      18
Molecule       6607 -1698.57463370   OCC12CC(O)(C1)C2
O     -0.11233762     1.40064737     0.01039449
C     -0.05989511    -0.01926819    -0.00287859
C     -1.46596766    -0.53723709     0.02028185
C     -2.58253662    -0.27785846    -1.03947520
C     -3.21676013    -1.17893134     0.04147688
O     -4.52538034    -1.61802647    -0.01759274
C     -1.90525562    -2.03066178     0.02247436
C     -2.54123920    -0.27423010     1.11762423
H      0.78926929     1.73401309    -0.01594092
H      0.45308457    -0.39310593    -0.90427181
H      0.48830730    -0.40855711     0.87108319
H     -2.95726955     0.74534994    -1.10879275
H     -2.43384564    -0.72816022    -2.02492514
H     -4.71243897    -2.12586973     0.77919765
H     -1.70667181    -2.60331610    -0.88785391
H     -1.67359645    -2.60612996     0.92451200
H     -2.35435559    -0.72495605     2.09779911
H     -2.90869855     0.75058006     1.20211828
      22
Molecule       6608 -2083.78951902   CC1(C)CC2(CC2)C1
C     -0.23897106     1.52431719    -0.02005328
C     -0.01426483     0.01151138     0.00320352
C     -1.31638283    -0.74254111    -0.24631783
C      1.19955396    -0.41704023    -0.89245279
C      2.04811836    -0.55033094     0.37724446
C      3.27427691    -1.38339093     0.59360980
C      3.36537997     0.12655828     0.62863192
C      0.80155892    -0.44302084     1.26298319
H      0.69498864     2.06723313     0.15894379
H     -0.63410420     1.84846194    -0.98998202
H     -0.95577845     1.82746360     0.75211975
H     -1.74392031    -0.48173838    -1.22192195
H     -1.15830233    -1.82622252    -0.23019073
H     -2.06521196    -0.50271162     0.51810777
H      1.03087584    -1.37434693    -1.39748053
H      1.53217170     0.31444979    -1.63595876
H      3.36883125    -1.92250872     1.53136761
H      3.69976104    -1.90090602    -0.26086058
H      3.85176484     0.62782846    -0.20276781
H      3.52067278     0.60621523     1.59033921
H      0.84361594     0.26950173     2.09307725
H      0.46779283    -1.41110428     1.65202830
      20
Molecule       6609 -1901.01044342   CC1(C)CC2(CC2)O1
C     -0.50277314     1.58764866    -0.01144035
C     -0.00078928     0.15173213    -0.06137966
C     -1.07430277    -0.85473636     0.32713167
C      0.84294057    -0.21925201    -1.31311511
C      1.98895781    -0.35014171    -0.32172982
C      3.06599986    -1.37919305    -0.22308258
C      3.41071404     0.09276742    -0.42716761
O      1.17645731    -0.00464115     0.79783022
H      0.29706337     2.28614476    -0.27230836
H     -1.33394468     1.73350194    -0.71022189
H     -0.85512835     1.83257575     0.99580797
H     -1.92646590    -0.79871754    -0.35923200
H     -0.67615648    -1.87289380     0.30427296
H     -1.43665165    -0.65233306     1.34025979
H      0.54521185    -1.14320657    -1.81420685
H      0.94811898     0.57789257    -2.05266060
H      3.25516897    -1.80123684     0.75825054
H      3.20866394    -2.06754625    -1.05029598
H      3.78896540     0.41041425    -1.39385880
H      3.82394471     0.62746219     0.42151547
      20
Molecule       6610 -1898.54684124   CC1(C)CC2(CO2)C1
C     -0.55905689     1.56134129    -0.07429152
C      0.08841697     0.18407114     0.02590096
C     -0.94184086    -0.92908375    -0.17716298
C      1.36745496    -0.03149501    -0.85852577
C      2.06171991    -0.60347807     0.37630470
C      2.85320213    -1.82843618     0.50480349
O      3.45186279    -0.53018492     0.63140860
C      0.97282779    -0.05997834     1.29982064
H      0.17717452     2.35875492     0.07080348
H     -1.02307702     1.70832928    -1.05663137
H     -1.34121812     1.68537243     0.68383275
H     -1.41475679    -0.85077739    -1.16279820
H     -0.48137850    -1.92027146    -0.10604116
H     -1.73325535    -0.87375355     0.57905128
H      1.26828404    -0.68145319    -1.73224493
H      1.82257984     0.91417151    -1.16896691
H      2.80694432    -2.41172161     1.42423547
H      3.13788469    -2.38778464    -0.38615252
H      1.28427165     0.87532305     1.77522931
H      0.57399752    -0.73155030     2.06506037
      20
Molecule       6611 -1899.56340658   CC1(O)CC2(CC2)C1
C     -0.23995365     1.53415077    -0.05054791
C     -0.01208463     0.02713251    -0.01674659
O     -1.22833533    -0.67972248    -0.17710712
C      1.18646610    -0.44568418    -0.90903887
C      2.02342636    -0.56510214     0.37040650
C      3.26133247    -1.37120803     0.60899554
C      3.32244017     0.14142668     0.63538587
C      0.76113377    -0.46841191     1.23602512
H      0.69237973     2.07983946     0.12394507
H     -0.62738431     1.84678407    -1.02895054
H     -0.96429058     1.82664070     0.71623360
H     -1.67326682    -0.33589485    -0.95956280
H      0.96489838    -1.41726152    -1.36085582
H      1.53904877     0.24506941    -1.68141516
H      3.35361093    -1.90226833     1.55139949
H      3.70943601    -1.88513901    -0.23580468
H      3.81198686     0.64588308    -0.19216904
H      3.45560143     0.62944032     1.59614863
H      0.78422180     0.20250430     2.09971318
H      0.38526420    -1.44702924     1.54781187
      19
Molecule       6612 -1775.62275634   CC1(O)CC2(CN2)C1
C     -0.21420235     1.53581765    -0.05667330
C     -0.01865278     0.02458271    -0.01901543
O     -1.24451182    -0.66168615    -0.18454327
C      1.17440492    -0.47416464    -0.90929582
C      2.00193700    -0.60762266     0.37388975
C      3.26827062    -1.32469485     0.60845312
N      3.21707127     0.15514362     0.67219934
C      0.74416351    -0.48110122     1.23718606
H      0.72755805     2.06085957     0.12979831
H     -0.58599228     1.85643488    -1.03860353
H     -0.93837389     1.84322641     0.70416435
H     -1.69254636    -0.29485782    -0.95460179
H      0.93792102    -1.44054367    -1.36366225
H      1.54826446     0.21022819    -1.67842751
H      3.45176320    -1.81420024     1.56163753
H      3.75908140    -1.79362111    -0.24135817
H      3.60063979     0.54181173    -0.18792883
H      0.80380042     0.19580593     2.09231322
H      0.35190039    -1.45040134     1.55599724
      18
Molecule       6613 -1713.39515234   CC1(O)CC2(CO2)C1
C     -0.20495841     1.54394950    -0.03882284
C     -0.02119511     0.03119500    -0.01444632
O     -1.25165314    -0.64721397    -0.17533072
C      1.16415535    -0.47019283    -0.91572352
C      1.98750300    -0.64018395     0.36221228
C      3.27371986    -1.28550301     0.60887694
O      3.15085143     0.14529937     0.59835568
C      0.74142119    -0.49348443     1.23697815
H      0.74379325     2.05994512     0.13686053
H     -0.58488817     1.87282307    -1.01459393
H     -0.91843029     1.85227724     0.73174694
H     -1.70067637    -0.27664217    -0.94295221
H      0.91624557    -1.42418540    -1.38900161
H      1.56734628     0.22375240    -1.65764387
H      3.48166520    -1.72816198     1.58272507
H      3.83616043    -1.71114562    -0.22180126
H      0.82538676     0.18107780     2.09206246
H      0.33403642    -1.45495104     1.56006251
      24
Molecule       6614 -2221.71233526   CC(C)(C)C1CCC1
C      0.16162108     1.55867985     0.33224245
C      0.00908651     0.05207726     0.05545858
C      0.67658885    -0.73749878     1.19779011
C     -1.49032346    -0.29813544     0.00039775
C      0.65912014    -0.37251889    -1.27670703
C      0.28440106     0.30846371    -2.62667812
C      1.75495966     0.11087527    -3.08254613
C      2.15412051    -0.07058230    -1.59353892
H      1.21233380     1.85745709     0.39901490
H     -0.31312722     2.16677648    -0.44400269
H     -0.31228538     1.81860737     1.28516035
H      0.22388206    -0.48993941     2.16434045
H      0.57046754    -1.81768652     1.04660361
H      1.74655404    -0.51291026     1.26414266
H     -1.99649163     0.24605435    -0.80416384
H     -1.64004760    -1.36947673    -0.17491698
H     -1.98935829    -0.04121255     0.94135654
H      0.50077945    -1.45354879    -1.38676946
H     -0.50443228    -0.15150833    -3.22722519
H      0.04741537     1.36911365    -2.50014011
H      1.88106213    -0.81541080    -3.65060327
H      2.22721473     0.92406377    -3.63885825
H      2.48469371     0.87500810    -1.15338901
H      2.89143958    -0.83994732    -1.35078974
      22
Molecule       6615 -2035.94505956   CC(C)(C)C1CCO1
C     -0.05192489     1.56658067    -0.02271628
C     -0.03626930     0.02848868    -0.00283774
C      0.80887923    -0.45334977     1.19219864
C     -1.46957913    -0.51816965     0.11013129
C      0.59943863    -0.54295794    -1.27952480
C      0.12131617    -0.09184789    -2.68103480
C      1.59681001     0.29251050    -2.90004718
O      1.93164086    -0.02803778    -1.53451667
H      0.95581037     1.95960538    -0.18099366
H     -0.70228553     1.96141277    -0.81021225
H     -0.42487871     1.95504940     0.93063810
H      0.41106787    -0.06135783     2.13424999
H      0.81228281    -1.54713359     1.25897866
H      1.84530719    -0.11848628     1.09188398
H     -2.09165605    -0.19222903    -0.73077172
H     -1.47952382    -1.61381654     0.13162355
H     -1.94550743    -0.16436356     1.03075082
H      0.63403417    -1.63941927    -1.18556543
H     -0.27460853    -0.87839139    -3.32483053
H     -0.57107133     0.75119276    -2.68084636
H      2.13955211    -0.34329662    -3.61160046
H      1.80245702     1.34303234    -3.13598530
      22
Molecule       6616 -2030.98271468   CC(C)(C)C1COC1
C      0.23140325     1.55031903     0.22456054
C      0.01452385     0.03660532     0.03749837
C      0.66154191    -0.71449970     1.21671565
C     -1.49773294    -0.25636855     0.01314371
C      0.63186704    -0.49624259    -1.27287673
C      0.32253240     0.22477844    -2.60684229
O      1.70959409     0.56413701    -2.80154176
C      2.10177236    -0.15353298    -1.61488374
H      1.29291431     1.81159681     0.26675887
H     -0.22574134     2.13382582    -0.58005089
H     -0.22316631     1.87937171     1.16500204
H      0.23432437    -0.38687733     2.17058212
H      0.50356179    -1.79551537     1.13374182
H      1.74156879    -0.53566944     1.25994444
H     -1.99061052     0.25625785    -0.82027576
H     -1.69277990    -1.32951027    -0.09059457
H     -1.97649245     0.08209558     0.93831536
H      0.43221965    -1.57099406    -1.32459996
H     -0.05697293    -0.42118023    -3.40918568
H     -0.31303098     1.11701109    -2.54870256
H      2.63560619     0.49004098    -0.90479422
H      2.73915823    -1.01571606    -1.85030224
      22
Molecule       6617 -2039.65552305   CC(C)(O)C1CCC1
C     -1.51436326    -0.25985387    -0.18697984
C     -0.02202219     0.00597979     0.02692213
C      0.24675004     1.50739864     0.20002772
O      0.30564766    -0.68541380     1.24052138
C      0.79163465    -0.55421396    -1.15191837
C      2.34642307    -0.59837116    -1.06655273
C      2.30580617    -1.97930029    -1.77380436
C      0.80560654    -2.08973106    -1.39365911
H     -1.86948932     0.22548494    -1.10092415
H     -1.70307888    -1.33368175    -0.26818204
H     -2.09144781     0.12336571     0.65930735
H     -0.30482618     1.89389395     1.06211405
H      1.31416662     1.69840629     0.36277848
H     -0.05735850     2.07156646    -0.68750789
H      1.19153196    -0.41608617     1.50382195
H      0.48985565    -0.02774627    -2.06496304
H      2.90990059     0.20772405    -1.54274177
H      2.69449985    -0.69780250    -0.03232976
H      2.44642969    -1.88215473    -2.85425783
H      2.98159189    -2.75521286    -1.40620012
H      0.66661897    -2.62040662    -0.44811351
H      0.11882830    -2.49833014    -2.13865840
      20
Molecule       6618 -1855.16083656   CC(C)(O)C1CCO1
C     -0.11725473     1.48527983    -0.04588481
C      0.02433734    -0.04292416     0.03856138
C      0.70366903    -0.47049585     1.33784603
O     -1.26640173    -0.65049155     0.02935246
C      0.81047097    -0.55056051    -1.17700921
C      0.89165926    -2.07187081    -1.42836274
C      0.24940499    -1.73863707    -2.78663161
O      0.03496871    -0.36153479    -2.39474549
H      0.85421359     1.98329320     0.04125760
H     -0.56127892     1.77450588    -1.00336406
H     -0.76529539     1.84086030     0.75970130
H      0.11942351    -0.12195925     2.19402099
H      0.77639039    -1.55974096     1.39978366
H      1.70996139    -0.04689090     1.41141799
H     -1.61267199    -0.49655538    -0.85983585
H      1.77706318    -0.03282586    -1.24915078
H      1.88819217    -2.51371137    -1.44953331
H      0.23951457    -2.64209428    -0.76610242
H      0.92760481    -1.80635346    -3.64655188
H     -0.69066035    -2.24405104    -3.03261089
      20
Molecule       6619 -1848.73953216   CC(C)(O)C1COC1
C      0.28426762     1.53253270     0.17353941
C      0.00122451     0.03023362     0.02408529
C      0.50631395    -0.74597620     1.24953967
O     -1.40525096    -0.18424544    -0.13984214
C      0.65663505    -0.50786054    -1.25061806
C      0.27575061    -1.92498494    -1.73752586
O     -0.08746863    -1.42557708    -3.04037989
C      0.09387445    -0.05876424    -2.61883156
H      1.35717448     1.73000299     0.26550935
H     -0.09848569     2.08379897    -0.68997809
H     -0.20400219     1.92851710     1.07178876
H      0.02109787    -0.38144814     2.16263703
H      0.28112969    -1.81150250     1.14952531
H      1.58704368    -0.62879020     1.37943435
H     -1.85003082     0.14451015     0.64801524
H      1.73785984    -0.36687005    -1.17519096
H      1.08632656    -2.66137441    -1.79228026
H     -0.58288747    -2.36181308    -1.21447598
H     -0.85967570     0.47827781    -2.55568488
H      0.77959087     0.48601842    -3.27860822
      14
Molecule       6620 -1514.51292874   CC#CC#CC(C)=O
C     -0.03212332     1.46667263    -0.05589127
C     -0.00800566     0.01676433    -0.05570435
C      0.01539840    -1.19415302    -0.05592841
C      0.04292810    -2.54952663    -0.05635243
C      0.06494305    -3.76377952    -0.05639681
C      0.10366699    -5.21218740    -0.05802707
C     -1.23559038    -5.89974893     0.11303466
O      1.14730435    -5.81757169    -0.18875199
H      0.57800096     1.86767210     0.76116959
H      0.36749654     1.86404794    -0.99558698
H     -1.05169881     1.84853591     0.06553268
H     -1.69756133    -5.59471456     1.05818835
H     -1.91864863    -5.59865558    -0.68855922
H     -1.09384348    -6.98141483     0.09753428
      13
Molecule       6621 -1407.71458217   CC#CC#CC(N)=O
C     -0.01376528     1.47731836     0.01014390
C     -0.00651056     0.02686389     0.00228360
C      0.00221235    -1.18379249    -0.00430257
C      0.01368465    -2.54075260    -0.01170113
C      0.01502656    -3.75317880    -0.01823042
C      0.11261562    -5.20426915    -0.02700015
N     -1.09526853    -5.83901227    -0.01888099
O      1.17917593    -5.78868390    -0.04023494
H      1.00586089     1.87802890     0.00236581
H     -0.53700818     1.87254349    -0.86773136
H     -0.51976774     1.86303517     0.90223988
H     -1.96118770    -5.32952583    -0.00789568
H     -1.10618102    -6.84567033    -0.02416077
      18
Molecule       6622 -1817.11556496   CC#CC#CC(C)C
C     -0.01024172     1.49926982     0.02400721
C      0.00424995     0.04738656     0.00834886
C      0.01638097    -1.16294142    -0.00485645
C      0.03090884    -2.52322390    -0.01955353
C      0.04231182    -3.73456515    -0.03528928
C      0.05144910    -5.19429174    -0.06218199
C     -1.38257725    -5.76010919    -0.00020733
C      0.81122700    -5.72254382    -1.29673101
H      1.00719560     1.90685979     0.02386346
H     -0.52887447     1.90118987    -0.85394719
H     -0.52088094     1.88196574     0.91512699
H      0.58680444    -5.54072279     0.83364071
H     -1.35454272    -6.85408167     0.02699578
H     -1.90816104    -5.40416236     0.88947653
H     -1.95591716    -5.45199356    -0.87973370
H      1.83475209    -5.34017837    -1.32245967
H      0.84918572    -6.81634845    -1.27552092
H      0.30948198    -5.41309337    -2.21852889
      16
Molecule       6623 -1628.87088188   CC#CC#CC(C)O
C     -0.00787082     1.45358956    -0.03699877
C      0.00972311     0.00215552    -0.02236923
C      0.02536373    -1.20805958    -0.00833221
C      0.04245090    -2.56767250     0.00616639
C      0.05984308    -3.77900639     0.02283745
C      0.06270393    -5.24362850    -0.00449618
C     -1.36538271    -5.81009710     0.01203732
O      0.81673681    -5.74969363    -1.10388592
H      1.00838764     1.86257884    -0.06593994
H     -0.54638107     1.83514550    -0.91186820
H     -0.50157177     1.85126191     0.85693537
H      0.59524498    -5.61103881     0.88174527
H     -1.92624646    -5.45943987    -0.86017062
H     -1.32044340    -6.90200248    -0.01240028
H     -1.90070539    -5.49219962     0.91130425
H      0.47582437    -5.33353896    -1.90370606
      18
Molecule       6624 -1786.72465387   CC#CCCC(C)=O
C     -0.03387570     1.49332122    -0.01552439
C     -0.00434399     0.03817989     0.03437011
C      0.03554771    -1.16462787     0.07743111
C      0.05268613    -2.62225587     0.12592025
C     -1.35062626    -3.23159647    -0.02087189
C     -1.34842450    -4.75380808     0.02788567
C     -2.70050268    -5.43144755    -0.11056550
O     -0.32658738    -5.38642407     0.16899413
H      0.57464698     1.87699409    -0.84209225
H     -1.05402689     1.86797518    -0.15620304
H      0.35339106     1.93263626     0.91062154
H      0.69974141    -3.02398005    -0.66217498
H      0.49494406    -2.96886694     1.06689134
H     -2.01810466    -2.85673033     0.76589357
H     -1.81325437    -2.91184444    -0.96362709
H     -3.17050017    -5.15527201    -1.06113355
H     -2.57902858    -6.51410168    -0.06178326
H     -3.37709706    -5.09978343     0.68502923
      17
Molecule       6625 -1681.27043258   CC#CCCC(N)=O
C     -0.02029799     1.49331335    -0.00612962
C     -0.00156109     0.03755014     0.02936434
C      0.03017534    -1.16588943     0.06068253
C      0.03910447    -2.62399789     0.09682178
C     -1.37185870    -3.22247127    -0.02203004
C     -1.35223630    -4.74680325     0.07610073
N     -2.53966101    -5.35079810    -0.22585669
O     -0.36340961    -5.37904290     0.39356475
H      0.56772577     1.88006596    -0.84603444
H     -1.04082974     1.87768926    -0.11443635
H      0.39653080     1.92086933     0.91268865
H      0.66567653    -3.02117252    -0.71011584
H      0.49656944    -2.98623166     1.02353418
H     -2.01189067    -2.82823720     0.77701285
H     -1.83908990    -2.91707695    -0.96521719
H     -3.37601851    -4.82608597    -0.41222780
H     -2.61151729    -6.34718825    -0.10101250
      17
Molecule       6626 -1677.74069182   CC#CCNC(C)=O
C     -0.07517042     1.37406711    -0.28178845
C     -0.03101407    -0.05392201    -0.00222198
C      0.01671133    -1.23661403     0.21750805
C      0.05994529    -2.66616283     0.50883791
N     -1.26364042    -3.27809173     0.48177761
C     -1.51159649    -4.42684853    -0.21529547
C     -2.96576692    -4.87192060    -0.22815272
O     -0.63633847    -5.05003290    -0.78900326
H      0.73600317     1.66995531    -0.95597145
H     -1.01998538     1.65433234    -0.76031995
H      0.02144952     1.96599449     0.63493928
H      0.65566473    -3.21024939    -0.23137906
H      0.53878030    -2.83255586     1.48413751
H     -2.02677532    -2.76448800     0.88938320
H     -3.60628986    -4.30251736     0.45035569
H     -3.35389744    -4.77285305    -1.24617211
H     -3.01050116    -5.93030380     0.03776543
      16
Molecule       6627 -1566.42804213   CC#CCNC(N)=O
C     -0.12323177     1.22190138    -0.49541734
C     -0.06330724    -0.16003842    -0.04166052
C     -0.00092088    -1.30667918     0.32057699
C      0.04518723    -2.69243487     0.78313589
N     -1.25503706    -3.35740882     0.73659163
C     -1.48171982    -4.34192489    -0.20695792
N     -2.81923256    -4.70061586    -0.32503101
O     -0.60394456    -4.84743796    -0.88053631
H      0.75326770     1.47708176    -1.10106236
H     -1.01162964     1.39731663    -1.11207352
H     -0.16009610     1.92106247     0.34725219
H      0.70895388    -3.29322015     0.15374741
H      0.44161025    -2.72878428     1.80606346
H     -2.04379775    -2.78843141     1.00376287
H     -3.39785461    -4.62127258     0.49804021
H     -2.93951631    -5.56820467    -0.82564988
      16
Molecule       6628 -1612.02915524   CC#CCOC(C)=O
C     -0.04812650     1.44122471     0.16240502
C     -0.04701259    -0.00651518     0.01757930
C     -0.05150284    -1.20370692    -0.10093353
C     -0.01526208    -2.64671619    -0.25339211
O     -1.33606377    -3.17948061    -0.00174332
C     -1.43485751    -4.52177775    -0.11297497
C     -2.84692234    -4.97570683     0.16760660
O     -0.50722009    -5.23647144    -0.39844048
H      0.64437293     1.76427505     0.94719063
H      0.24689229     1.93569430    -0.76940443
H     -1.04596020     1.80564444     0.42984660
H      0.29829170    -2.93834694    -1.26177317
H      0.69202313    -3.10869189     0.44411979
H     -3.53916401    -4.50083736    -0.53325170
H     -2.90429579    -6.05925553     0.07265595
H     -3.14493900    -4.67138891     1.17482008
      15
Molecule       6629 -1502.33234244   CC#CCOC(N)=O
C     -0.05324476     1.44473927    -0.01924076
C     -0.04763983    -0.00946969     0.02979429
C     -0.04747835    -1.21190110     0.06881593
C     -0.00276178    -2.66262829     0.12387160
O     -1.33127593    -3.17882469    -0.09388652
C     -1.41492934    -4.53184219    -0.03265966
N     -2.69349818    -4.92907097    -0.30303744
O     -0.48434641    -5.26870319     0.19784213
H      0.61566333     1.82006268    -0.80127166
H     -1.05842334     1.82426439    -0.23290176
H      0.26916092     1.87796548     0.93378093
H      0.66951875    -3.07114220    -0.63878865
H      0.36498142    -3.01613839     1.09328894
H     -3.43146550    -4.24667046    -0.26807030
H     -2.91821251    -5.88354199    -0.08178592
      22
Molecule       6630 -2086.17844757   CC#CCCC(C)C
C     -0.02538741     1.53281818    -0.05384277
C      0.00378875     0.07681711    -0.04242787
C      0.03875702    -1.12696004    -0.03397279
C      0.04462978    -2.58616092    -0.02006787
C     -1.37036991    -3.18986017     0.10309708
C     -1.41585680    -4.72635468     0.03218486
C     -0.68891348    -5.39384899     1.20865303
C     -2.87012630    -5.21117100    -0.04569451
H      0.56009732     1.95150646     0.77250011
H      0.38741984     1.93399774    -0.98636245
H     -1.04884352     1.91249969     0.04277000
H      0.51660919    -2.96116537    -0.93900096
H      0.67529150    -2.93723188     0.80597057
H     -1.82174554    -2.85143562     1.04477375
H     -1.99017160    -2.77417470    -0.69984454
H     -0.90988574    -5.03243760    -0.89570271
H      0.37224010    -5.13025672     1.24515075
H     -1.13983421    -5.09698801     2.16347290
H     -0.75256670    -6.48475490     1.13800315
H     -3.39044357    -4.77777934    -0.90622149
H     -2.92061459    -6.30135431    -0.13566176
H     -3.42573248    -4.92727221     0.85621458
      20
Molecule       6631 -1901.35118106   CC#CCCC(C)O
C      0.02151395     1.50907583    -0.00273358
C      0.02219038     0.05262557    -0.00883198
C      0.03703308    -1.15166593    -0.01414275
C      0.01946573    -2.61002110    -0.02159936
C     -1.40317753    -3.19875899     0.04460197
C     -1.41186583    -4.73009914    -0.03201218
C     -2.82188203    -5.30832625     0.08637732
O     -0.75949088    -5.19779853    -1.21290672
H      1.04165570     1.90818547    -0.03394673
H     -0.51588099     1.91304056    -0.86816701
H     -0.45964324     1.90634482     0.89817282
H      0.51238649    -2.99355545    -0.92225268
H      0.60578591    -2.99205967     0.82543616
H     -1.89348678    -2.87509958     0.96996209
H     -2.00256544    -2.79206899    -0.78145853
H     -0.79534051    -5.12680370     0.78529548
H     -3.46756469    -4.92408643    -0.71358057
H     -2.79264994    -6.39843222     0.00780067
H     -3.28312352    -5.03951046     1.04214496
H     -1.29544378    -4.92631683    -1.96696531
      20
Molecule       6632 -1894.27914935   CC#CCOC(C)C
C     -0.00817970     1.46982302    -0.14618036
C     -0.02429499     0.02224456     0.00285534
C     -0.04584007    -1.17476007     0.12269247
C     -0.04636621    -2.62355534     0.27901570
O     -1.33439051    -3.13860125    -0.00629165
C     -1.40564586    -4.56114085    -0.05307737
C     -1.34732411    -5.18736542     1.34412392
C     -2.70486412    -4.89685567    -0.77680180
H      0.74676945     1.78880310    -0.87324191
H     -0.97928857     1.83746464    -0.49557216
H      0.21207817     1.96863777     0.80406170
H      0.70017334    -3.07347642    -0.39924278
H      0.26881492    -2.87964996     1.30346812
H     -0.55527011    -4.93854844    -0.64783666
H     -1.43475507    -6.27654458     1.27694230
H     -0.40643173    -4.96447158     1.85556549
H     -2.17042916    -4.81098425     1.96000794
H     -2.71939608    -4.43500152    -1.76722259
H     -2.81549656    -5.97930265    -0.89108559
H     -3.56186859    -4.51875459    -0.21048040
      14
Molecule       6633 -1496.75378326   CC(=O)C#CCC#C
C      0.01123859     1.53424872    -0.04020373
C     -0.03220063     0.02499104     0.08698756
O     -0.08010379    -0.54706457     1.15429965
C     -0.01219939    -0.70625532    -1.16849325
C      0.00488899    -1.31142119    -2.21150541
C      0.02429474    -2.04523256    -3.47621828
C      0.03789436    -3.49986641    -3.31920037
C      0.04948045    -4.69414462    -3.20403619
H      0.91811340     1.84047355    -0.57287977
H     -0.84091346     1.88680700    -0.63133641
H     -0.00972100     1.98535117     0.95282191
H     -0.84811550    -1.74613295    -4.07404784
H      0.90011618    -1.72801504    -4.05942107
H      0.05928464    -5.75033895    -3.09317536
      13
Molecule       6634 -1412.67692705   CC(=O)C#CCC#N
C     -0.06210592     1.52110525     0.01179209
C      0.08066238     0.01443972     0.00103136
O      1.14884492    -0.55475597    -0.01292153
C     -1.17048582    -0.73251106     0.00864293
C     -2.20289829    -1.35378606     0.01493819
C     -3.45758691    -2.09868766     0.02308501
C     -3.27790803    -3.55630013     0.01471831
N     -3.15947093    -4.70431007     0.00834129
H      0.92696439     1.98085999     0.00500970
H     -0.63591768     1.85086486    -0.86115067
H     -0.61875569     1.83991271     0.89978427
H     -4.04921427    -1.82641132     0.90685064
H     -4.06527372    -1.81832557    -0.84715140
      13
Molecule       6635 -1390.66891495   NC(=O)C#CCC#C
N     -0.05450552     1.37585942     0.04498769
C      0.07569390     0.02085627    -0.05957254
O      1.14634937    -0.54317279    -0.16841440
C     -1.19480037    -0.69328821    -0.03842293
C     -2.21291328    -1.33623014    -0.02530194
C     -3.45310203    -2.11243777    -0.01223968
C     -3.24183750    -3.55969801     0.03072216
C     -3.08175616    -4.74832054     0.06670714
H      0.78309392     1.93343776     0.07954836
H     -0.94845274     1.81082645     0.18993383
H     -4.06261216    -1.80387753     0.84847107
H     -4.04609209    -1.85350383    -0.90054496
H     -2.93023852    -5.79897779     0.09778168
      12
Molecule       6636 -1307.69522039   NC(=O)C#CCC#N
N      0.28415054     0.77475414     0.64782692
C     -0.34984769     0.53741465    -0.53368972
O     -0.09853596     1.11936145    -1.56976001
C     -1.37805560    -0.49662809    -0.44999558
C     -2.23684294    -1.33915856    -0.44401179
C     -3.28097572    -2.35895677    -0.45089860
C     -3.48461644    -2.98239309     0.86325488
N     -3.64981921    -3.47640442     1.89332541
H      1.00651393     1.47587528     0.67085935
H      0.04853494     0.27392162     1.48677133
H     -4.23219886    -1.92276957    -0.78194961
H     -3.03592615    -3.14509218    -1.17658972
      14
Molecule       6637 -1474.34416510   CC(=O)C#CCC=O
C     -0.04475788     1.51503121     0.11630858
C      0.05656577     0.04036344    -0.21252943
O      1.09625657    -0.50117296    -0.52069314
C     -1.18910535    -0.70430849    -0.13532105
C     -2.22779808    -1.31687408    -0.07754706
C     -3.43445994    -2.11970927     0.00636615
C     -3.15495709    -3.55864474     0.46320894
O     -3.89580424    -4.17263998     1.17858224
H      0.93868223     1.97808801     0.02469323
H     -0.75508850     2.00330416    -0.55958929
H     -0.42924546     1.64721662     1.13345194
H     -4.18520486    -1.68281105     0.67244272
H     -3.89416106    -2.19215313    -0.99151944
H     -2.21577489    -3.99335640     0.06128451
      13
Molecule       6638 -1368.37538605   NC(=O)C#CCC=O
N      0.02574147     1.31685929     0.10829215
C      0.04689764     0.01463641    -0.29694162
O      1.03125715    -0.53272147    -0.75352868
C     -1.22996083    -0.67161618    -0.14262327
C     -2.26181210    -1.28696332    -0.04472157
C     -3.46554260    -2.08991728     0.08445411
C     -3.16319666    -3.54148195     0.48141273
O     -3.86337685    -4.17716669     1.21899867
H      0.88351965     1.84256967     0.06772430
H     -0.78848334     1.72523565     0.53234503
H     -4.17284756    -1.67415505     0.80899224
H     -3.98563655    -2.13193238    -0.88495656
H     -2.24935969    -3.96458144     0.01417775
      14
Molecule       6639 -1506.97277496   CC(=O)CC#CC#C
C      0.95677735     0.11118979     0.39338473
C     -0.51078004     0.19297609     0.04274707
O     -1.24720458     1.04594439     0.46901796
C     -1.06434409    -0.85609326    -0.95493518
C     -0.46517779    -2.17518919    -0.88807398
C      0.03440579    -3.27573535    -0.82015754
C      0.59714865    -4.51189451    -0.74172589
C      1.09750082    -5.60868421    -0.67198352
H      1.15051386    -0.80744637     0.95711434
H      1.56789933     0.05258028    -0.51391395
H      1.24183475     0.97964560     0.98746119
H     -2.14765680    -0.89951495    -0.80313527
H     -0.90857303    -0.42956951    -1.95775407
H      1.53541221    -6.57399641    -0.61097655
      13
Molecule       6640 -1418.98904480   CC(=O)CC#CC#N
C     -0.10745857     1.53786504     0.01217686
C      0.11351949     0.03873879     0.00140240
O      1.20249972    -0.46979115    -0.01191648
C     -1.18599502    -0.80324045     0.00884695
C     -0.96545864    -2.23424853    -0.00090863
C     -0.78441866    -3.42734768    -0.00901637
C     -0.58552583    -4.77800450    -0.01813888
N     -0.42270462    -5.92809450    -0.02584389
H      0.85535305     2.04878174     0.00575786
H     -0.69404895     1.84490631    -0.86099167
H     -0.67690519     1.83472772     0.90009223
H     -1.77616403    -0.51487566     0.88959600
H     -1.79213961    -0.50546191    -0.85781141
      13
Molecule       6641 -1399.93095472   NC(=O)CC#CC#C
N     -0.12104256     1.34914588     0.22321977
C      0.08041505     0.06475293    -0.19472241
O      1.14660950    -0.34619786    -0.58880121
C     -1.20676862    -0.79174073    -0.18380009
C     -0.95260841    -2.21643534    -0.10171773
C     -0.76538862    -3.40827281    -0.02723384
C     -0.55083082    -4.74911475     0.05845427
C     -0.36457492    -5.93959762     0.13545936
H      0.67969144     1.95857593     0.26511965
H     -0.96967061     1.64371327     0.67321885
H     -1.86585648    -0.47761178     0.63590554
H     -1.74706384    -0.56035659    -1.11277564
H     -0.19527476    -6.98552816     0.20093190
      12
Molecule       6642 -1313.08929179   NC(=O)CC#CC#N
N     -0.11118556     1.35797245     0.15025968
C      0.09367248     0.04256133    -0.13936296
O      1.17144793    -0.42284883    -0.42444935
C     -1.20815608    -0.79509869    -0.11879394
C     -0.96390443    -2.22094387    -0.04393990
C     -0.78231435    -3.41181723     0.02325116
C     -0.57947003    -4.75960240     0.10212254
N     -0.41445258    -5.90735289     0.17093677
H      0.68811947     1.97045972     0.15671286
H     -0.99620670     1.71808964     0.46078173
H     -1.84860972    -0.48317564     0.71583019
H     -1.76449825    -0.56338788    -1.03728612
      14
Molecule       6643 -1473.48196709   CC(=O)CC#CC=O
C     -0.09257304     1.53886883     0.01159056
C      0.11478840     0.03677313     0.00182038
O      1.20295182    -0.47629730    -0.01097803
C     -1.18626465    -0.79509972     0.00957756
C     -0.98523344    -2.23053790    -0.00034363
C     -0.83074833    -3.42712231    -0.00850332
C     -0.59487602    -4.84824778    -0.01867814
O     -1.46587366    -5.68775195    -0.01539466
H      0.87417764     2.04243714     0.00576833
H     -0.67608754     1.85069359    -0.86203331
H     -0.66073859     1.84145903     0.89847241
H     -1.77761523    -0.50055740     0.88800697
H     -1.79432681    -0.49082579    -0.85399520
H      0.47830374    -5.12616836    -0.03011604
      13
Molecule       6644 -1367.68261559   NC(=O)CC#CC=O
N     -0.09950085     1.36166576     0.14596907
C      0.10249500     0.03908409    -0.11822320
O      1.18828514    -0.43497303    -0.35906904
C     -1.20409516    -0.78594718    -0.12966262
C     -0.98546319    -2.21705796    -0.05835251
C     -0.83244766    -3.41202200     0.00463289
C     -0.59127481    -4.83010816     0.07281874
O     -1.44760672    -5.66353198     0.26267504
H      0.70554726     1.96537335     0.18085771
H     -0.98995981     1.73060234     0.42955384
H     -1.86301448    -0.46567083     0.68759692
H     -1.73936257    -0.54421394    -1.05854854
H      0.47188959    -5.11214271    -0.06577461
      17
Molecule       6645 -1655.35115396   CC(=N)OCCC#C
C     -0.00793336     1.44384150    -0.17618550
C     -0.01388760    -0.03171474     0.10344951
N     -0.04223415    -0.49268734     1.28394665
O      0.01542147    -0.72529975    -1.07205785
C      0.01504257    -2.14558337    -1.01389665
C      0.05039492    -2.64961859    -2.45988439
C      0.05312039    -4.10466255    -2.52535275
C      0.05449293    -5.30591886    -2.54763528
H      0.88708253     1.71813581    -0.74325200
H     -0.87424040     1.71697682    -0.78671901
H     -0.03146889     1.99293364     0.76378107
H     -0.04214715    -1.51097585     1.31485407
H      0.89106395    -2.50823410    -0.46151737
H     -0.88615844    -2.50952805    -0.50453797
H     -0.81592354    -2.24496283    -2.99608142
H      0.94098536    -2.24360212    -2.95360862
H      0.05567041    -6.36727275    -2.58297795
      16
Molecule       6646 -1572.37306684   CC(=N)OCCC#N
C     -0.20973759     1.43521878     0.01295189
C      0.10811954    -0.03147659     0.00104646
N      1.29658065    -0.46721912    -0.01338743
O     -1.05562474    -0.75532060     0.00827259
C     -0.96061147    -2.16922026    -0.00138128
C     -2.40157148    -2.69176546     0.00948242
C     -2.44763122    -4.15087192     0.00093749
N     -2.46465686    -5.30582431    -0.00601075
H      0.71634106     2.00778346     0.00774833
H     -0.81335386     1.69879914    -0.86106222
H     -0.79690773     1.68809178     0.90120843
H      1.35825322    -1.48387958    -0.02010101
H     -0.43335114    -2.51890054    -0.89790939
H     -0.41597275    -2.52987173     0.88029257
H     -2.91978822    -2.31692514     0.89810445
H     -2.93699110    -2.30605076    -0.86416258
      18
Molecule       6647 -1779.57857603   CC(=O)CCCC#C
C     -0.08444295     1.54132434     0.01127799
C      0.08320421     0.03148441     0.00185698
O      1.17389451    -0.49063546    -0.01185930
C     -1.20280633    -0.78869624     0.00954063
C     -0.96754904    -2.29778689    -0.00087357
C     -2.28874258    -3.09174177     0.00727776
C     -2.08384156    -4.53518335    -0.00247149
C     -1.89017006    -5.72135359    -0.01078585
H      0.89409743     2.02262996     0.00435067
H     -0.66156315     1.86777249    -0.86123326
H     -0.64465341     1.85866256     0.89804867
H     -1.79132253    -0.48645317     0.88821387
H     -1.80775026    -0.47700591    -0.85456326
H     -0.37921016    -2.57297067    -0.88089881
H     -0.36275259    -2.58245417     0.86486400
H     -2.87984578    -2.81467107     0.89078134
H     -2.89636626    -2.80517170    -0.86187298
H     -1.72706922    -6.77032664    -0.01806078
      17
Molecule       6648 -1697.75008626   CC(=O)CCCC#N
C      0.01278415     1.53194341    -0.04375547
C     -0.00644796     0.01957261     0.08201025
O     -0.04753982    -0.53691789     1.15430562
C      0.02910466    -0.76681082    -1.22645770
C      0.00723938    -2.27999800    -1.01853538
C      0.04419412    -3.03943472    -2.35865898
C      0.02403824    -4.49051448    -2.18422487
N      0.00770191    -5.63601711    -2.03379025
H      0.91406559     1.86043182    -0.57353055
H     -0.84451304     1.87794944    -0.63213452
H     -0.01570545     1.98578014     0.94729822
H     -0.82004846    -0.43957171    -1.84353596
H      0.92351393    -0.45682890    -1.78580919
H      0.85745285    -2.58033529    -0.40017354
H     -0.88786225    -2.56307567    -0.45809241
H     -0.81139991    -2.75614394    -2.98359529
H      0.94477126    -2.77353236    -2.92531234
      16
Molecule       6649 -1568.54023900   CC(=O)CNCC#N
C     -0.11402035     1.35008160    -0.25822007
C     -0.10651805    -0.15594357    -0.09551475
O      0.72091583    -0.86733989    -0.61866757
C     -1.20167656    -0.75985207     0.79676498
N     -1.24471441    -2.20911160     0.83037802
C     -1.75944397    -2.79879704    -0.40670202
C     -1.84098458    -4.25780332    -0.29042115
N     -1.89172174    -5.40902144    -0.21425092
H      0.79356253     1.67525953    -0.76782914
H     -0.98732359     1.65249669    -0.84846976
H     -0.19959093     1.84949897     0.71282530
H     -1.03669000    -0.38045075     1.81543992
H     -2.18044247    -0.36511818     0.49371968
H     -0.30213718    -2.55746139     0.98062002
H     -2.77296517    -2.41592946    -0.58018458
H     -1.16269415    -2.56152780    -1.30106285
      16
Molecule       6650 -1580.28596124   CC(=O)COCC#C
C     -0.10372865     1.49131702    -0.03763839
C      0.08334895    -0.01551576     0.02244918
O      1.16608782    -0.54121224     0.03867301
C     -1.21631402    -0.81853327     0.05511460
O     -0.94460243    -2.18708572    -0.00572269
C     -2.12181480    -2.97200587     0.04576962
C     -1.78057639    -4.38588606    -0.02388359
C     -1.53177026    -5.55890128    -0.07967186
H      0.85193533     1.98412827     0.14360495
H     -0.47026756     1.77904395    -1.03016452
H     -0.84594317     1.83385966     0.69122159
H     -1.76020688    -0.54805730     0.98006074
H     -1.85831721    -0.48699178    -0.78224756
H     -2.67954467    -2.76954536     0.97658238
H     -2.79644995    -2.71144666    -0.78818052
H     -1.30016450    -6.59415287    -0.12929234
      15
Molecule       6651 -1496.27813108   CC(=O)COCC#N
C     -0.07812661     1.47195742    -0.02537444
C      0.07733508    -0.03759214     0.00860740
O      1.14478268    -0.59222324     0.00156614
C     -1.23994133    -0.81479112     0.04795059
O     -0.98518578    -2.19166913    -0.02331718
C     -2.16276004    -2.95720413     0.03064787
C     -1.82015852    -4.38004258    -0.05273051
N     -1.59333294    -5.50992286    -0.11630162
H      0.89566674     1.94048531     0.11923257
H     -0.48406637     1.78240017    -0.99540642
H     -0.77762727     1.81965014     0.74242439
H     -1.77194430    -0.54786318     0.97909077
H     -1.88132341    -0.47504556    -0.78482697
H     -2.71747748    -2.78504331     0.96792309
H     -2.84604452    -2.71320318    -0.79968934
      17
Molecule       6652 -1672.91639902   CC(=O)NCCC#C
C     -0.14289371     1.41776650     0.16327545
C     -0.21234680    -0.10061688     0.21186183
O      0.49031346    -0.76240356     0.95538850
N     -1.11203003    -0.67736662    -0.63995496
C     -1.29433583    -2.11620014    -0.69317163
C     -2.18002235    -2.64894218     0.45767799
C     -2.39501807    -4.08575225     0.36077514
C     -2.55420066    -5.27130670     0.24241778
H     -0.40156890     1.81450345     1.14877040
H      0.88834537     1.71321182    -0.04575919
H     -0.80101758     1.86727968    -0.58489800
H     -1.70941207    -0.09081133    -1.19719725
H     -1.73790241    -2.37620040    -1.65767810
H     -0.31143795    -2.58852067    -0.62907005
H     -1.68846625    -2.40011110     1.40431051
H     -3.14357245    -2.12398134     0.44792427
H     -2.69897480    -6.31964115     0.15762166
      16
Molecule       6653 -1590.97056497   CC(=O)NCCC#N
C     -0.12228159     1.40740196     0.16264724
C     -0.28637781    -0.09841245     0.27592666
O      0.29914732    -0.76503110     1.11104143
N     -1.12499785    -0.67310082    -0.63935955
C     -1.31031664    -2.10990204    -0.69022419
C     -2.18917607    -2.62242904     0.47607335
C     -2.42846390    -4.05887144     0.38362811
N     -2.60989202    -5.19556265     0.28120753
H     -0.15213059     1.84030197     1.16431425
H      0.86337323     1.62411432    -0.26065840
H     -0.88199898     1.88445143    -0.46205002
H     -1.60479202    -0.09569666    -1.30833152
H     -1.76799740    -2.36762872    -1.64787034
H     -0.33416376    -2.59894276    -0.63292230
H     -1.68063580    -2.39432539     1.41706009
H     -3.15187888    -2.09992131     0.47974687
      16
Molecule       6654 -1607.99928943   CC(=O)OCCC#C
C     -0.18021613     1.45555271     0.01165759
C      0.07474690    -0.03212477     0.00141386
O      1.15490040    -0.56369513    -0.01229047
O     -1.09250160    -0.71578092     0.00912883
C     -0.97569855    -2.14713059     0.00024794
C     -2.40105141    -2.70307044     0.01011932
C     -2.41051534    -4.15997012     0.00256621
C     -2.38952764    -5.36117213    -0.00435300
H      0.77114765     1.98581924     0.00400737
H     -0.77436074     1.74072678    -0.86115378
H     -0.75507895     1.73175971     0.90013682
H     -0.42776996    -2.46844068    -0.88982304
H     -0.41182407    -2.47807893     0.87673414
H     -2.92626316    -2.32524532     0.89551579
H     -2.94202475    -2.31587421    -0.86164700
H     -2.38288504    -6.42287368    -0.01086067
      15
Molecule       6655 -1525.16301945   CC(=O)OCCC#N
C     -0.03913514     1.45580630    -0.15358243
C     -0.09755702    -0.03367610     0.07303342
O     -0.22730830    -0.58845365     1.13207411
O      0.01787228    -0.70137815    -1.10360328
C     -0.02499657    -2.12916986    -1.00505231
C      0.12195227    -2.65175322    -2.43689921
C      0.09467402    -4.11074668    -2.48537700
N      0.07155945    -5.26532829    -2.50994884
H      0.90629287     1.72578432    -0.63247979
H     -0.84430391     1.76497804    -0.82602885
H     -0.13323131     1.97037757     0.80159045
H      0.78508975    -2.48650222    -0.36350268
H     -0.97080286    -2.44721065    -0.55804830
H     -0.68672160    -2.25545414    -3.05994478
H      1.06405612    -2.29463320    -2.86596535
      17
Molecule       6656 -1674.05344618   NC(=O)CCCC#C
N     -0.03864800     1.31983909     0.27712248
C      0.05009114     0.03503372    -0.17824090
O      1.08129709    -0.42459010    -0.62781521
C     -1.24863188    -0.76751790    -0.09061067
C     -0.99058500    -2.27154486     0.01182976
C     -2.29151033    -3.09260451    -0.07694328
C     -2.06492638    -4.52830493     0.03654612
C     -1.85382229    -5.70749402     0.13418106
H      0.76024875     1.92157354     0.16062821
H     -0.90465487     1.72148258     0.58972654
H     -1.85833052    -0.41406668     0.75024357
H     -1.82488133    -0.54849236    -1.00091887
H     -0.30377517    -2.56766814    -0.78450679
H     -0.48280837    -2.49845276     0.95497763
H     -2.98723007    -2.77237033     0.71064748
H     -2.79561159    -2.87743849    -1.02894831
H     -1.67467252    -6.75051334     0.21780328
      16
Molecule       6657 -1592.31971033   NC(=O)CCCC#N
N     -0.04111240     1.32809684     0.21308965
C      0.05463327     0.02202471    -0.16842009
O      1.09281912    -0.46880916    -0.56491844
C     -1.25160051    -0.77075126    -0.07677703
C     -0.99298580    -2.27276842     0.04746090
C     -2.29777463    -3.08602844    -0.04560268
C     -2.07592050    -4.52398617     0.09343945
N     -1.88967547    -5.65857497     0.20789337
H      0.76944167     1.91623515     0.10849095
H     -0.90650237     1.74401876     0.50809507
H     -1.86180671    -0.40468564     0.75808378
H     -1.82374789    -0.56170515    -0.99166823
H     -0.29903231    -2.57934685    -0.73825746
H     -0.49615472    -2.48852650     0.99841655
H     -3.00469379    -2.77210874     0.73208283
H     -2.79196192    -2.90429354    -1.00769346
      15
Molecule       6658 -1463.67273907   NC(=O)CNCC#N
N     -0.17732853     1.16457253    -0.29824047
C     -0.11098915    -0.18221564    -0.11707821
O      0.72516431    -0.88601750    -0.65177102
C     -1.16930889    -0.77052951     0.83699150
N     -1.21260431    -2.21951445     0.84896004
C     -1.75001207    -2.78509433    -0.39060200
C     -1.84144884    -4.24504494    -0.29778047
N     -1.90219792    -5.39694409    -0.24093514
H      0.53833802     1.61350875    -0.84679146
H     -0.83344951     1.74139575     0.19913440
H     -0.94176907    -0.41620265     1.85082215
H     -2.16215569    -0.37639450     0.58666608
H     -0.26346500    -2.56354487     0.96578655
H     -2.76292395    -2.39188316    -0.54347894
H     -1.16051327    -2.53395786    -1.28557650
      15
Molecule       6659 -1473.89549583   NC(=O)COCC#C
N     -0.09969410     1.30940061    -0.17155675
C      0.03874319    -0.00044818     0.20325340
O      1.07488581    -0.46819023     0.61378914
C     -1.27263410    -0.79371437     0.13722119
O     -0.97194649    -2.15299181    -0.00273758
C     -2.12648595    -2.96750089     0.07769892
C     -1.76007675    -4.36739423    -0.08437571
C     -1.49107738    -5.52984196    -0.21602638
H      0.73503961     1.87346672    -0.18848580
H     -0.89080991     1.62652690    -0.70502835
H     -1.82971914    -0.59731325     1.07084716
H     -1.90588151    -0.43414891    -0.69337909
H     -2.63041447    -2.82333753     1.04911121
H     -2.85642272    -2.68416631    -0.70070289
H     -1.24101266    -6.55552782    -0.33110215
      14
Molecule       6660 -1389.96045676   NC(=O)COCC#N
N     -0.07717779     1.29367826    -0.15031116
C      0.04060552    -0.02493693     0.19092430
O      1.07057162    -0.52964300     0.57041338
C     -1.28837779    -0.79122787     0.13239426
O     -1.00668264    -2.15340216    -0.06179144
C     -2.15645489    -2.95486879     0.03771829
C     -1.79301764    -4.35526881    -0.19738945
N     -1.55086537    -5.46874796    -0.38082505
H      0.76568253     1.84578032    -0.15928451
H     -0.87611311     1.64675739    -0.64818908
H     -1.81617374    -0.62468115     1.08712799
H     -1.93698424    -0.40172958    -0.67057793
H     -2.62125057    -2.87367020     1.03424345
H     -2.92219187    -2.66660232    -0.70178977
      16
Molecule       6661 -1561.60061178   NC(=O)NCCC#C
N     -0.03415808     1.25620726    -0.06563646
C     -0.25681229    -0.10305037    -0.25601210
O      0.25551425    -0.73633886    -1.16113839
N     -1.08540929    -0.67698489     0.68290500
C     -1.23162655    -2.12496019     0.72349621
C     -2.21446747    -2.63640156    -0.35213620
C     -2.41179551    -4.07694448    -0.27085819
C     -2.55487073    -5.26629134    -0.17039293
H      0.37853641     1.69270782    -0.87623888
H     -0.77540900     1.79739059     0.35409001
H     -1.23881580    -0.17523012     1.54195848
H     -0.26078816    -2.60683501     0.57184934
H     -1.59767792    -2.39932136     1.71587222
H     -3.17349301    -2.11633914    -0.23848132
H     -1.81299486    -2.36164792    -1.33301611
H     -2.68705476    -6.31733039    -0.10060766
      15
Molecule       6662 -1479.92460681   NC(=O)NCCC#N
N      0.07504619     1.23026253     0.00358038
C     -0.17436701    -0.12367959    -0.15085579
O      0.40688901    -0.81905739    -0.96432033
N     -1.12650290    -0.62957433     0.71283613
C     -1.29314812    -2.07094712     0.81074859
C     -2.07641266    -2.62665282    -0.39917262
C     -2.32182291    -4.05978348    -0.27500457
N     -2.51175184    -5.19291968    -0.15080227
H      0.59702787     1.62250943    -0.76513265
H     -0.67176714     1.81836465     0.34104833
H     -1.33712952    -0.09437363     1.53963100
H     -0.32072216    -2.57170489     0.86046964
H     -1.83720063    -2.28587922     1.73316635
H     -3.03487349    -2.10525171    -0.49326476
H     -1.49734873    -2.43047008    -1.30565317
      15
Molecule       6663 -1498.32694949   NC(=O)OCCC#C
N     -0.17584438     1.30623585    -0.09437250
C      0.06754113    -0.03689924    -0.03591289
O      1.15895906    -0.55395633    -0.03358652
O     -1.10848224    -0.71682374    -0.01549116
C     -0.98132991    -2.14405290    -0.00743824
C     -2.40461716    -2.70646863    -0.00426175
C     -2.40852986    -4.16322946     0.00741990
C     -2.38300539    -5.36434526     0.01716838
H      0.60764691     1.90760998     0.09284209
H     -1.09666202     1.64449338     0.12697806
H     -0.42570932    -2.47420828    -0.88922320
H     -0.42574501    -2.46491542     0.87802307
H     -2.93992209    -2.31938253     0.87109064
H     -2.93805955    -2.33302549    -0.88655140
H     -2.37223449    -6.42606082     0.02537378
      14
Molecule       6664 -1415.62873159   NC(=O)OCCC#N
N     -0.17705517     1.30031748     0.10775160
C      0.06844365    -0.03807521     0.03816298
O      1.15629406    -0.56014771     0.02266921
O     -1.11101668    -0.72268155     0.02036946
C     -0.97146239    -2.14414253    -0.00507356
C     -2.39786848    -2.70135044     0.01937132
C     -2.40993798    -4.16094636    -0.01010945
N     -2.40747469    -5.31577559    -0.03425268
H      0.60482099     1.91069988    -0.05408207
H     -1.10266695     1.64521301    -0.07891014
H     -0.43783750    -2.45705004    -0.90681434
H     -0.39604964    -2.48396857     0.86007512
H     -2.91420813    -2.35500127     0.92086070
H     -2.95851644    -2.31986009    -0.84058447
      17
Molecule       6666 -1628.84138894   CC(=N)OCCC=O
C     -0.19553396     1.44061310     0.06945849
C      0.10593239    -0.02238412    -0.08319256
N      1.27398086    -0.44837493    -0.32845831
O     -1.04028361    -0.74870145     0.08264024
C     -0.95843532    -2.16278321    -0.03195974
C     -2.36377570    -2.71986709     0.18532021
C     -2.36125803    -4.22872094     0.30929306
O     -3.03782184    -4.97182396    -0.35109313
H      0.71942002     2.01658357    -0.05956092
H     -0.93772931     1.75276961    -0.67175112
H     -0.62188018     1.63813518     1.05784890
H      1.32418709    -1.46282515    -0.40647575
H     -0.57933832    -2.44133716    -1.02426975
H     -0.26224462    -2.56207506     0.71994169
H     -2.74734546    -2.30812817     1.12908405
H     -3.03837995    -2.42400877    -0.62094676
H     -1.67101167    -4.62485978     1.09117771
      18
Molecule       6667 -1754.47003965   CC(=O)CCCC=O
C     -0.08342719     1.54938013    -0.08482336
C      0.08022174     0.03984330    -0.09346049
O      1.15794039    -0.48744546    -0.24584278
C     -1.19298541    -0.77783278     0.10263346
C     -0.96847487    -2.28594574     0.00185281
C     -2.25458873    -3.09281165     0.24257796
C     -1.99564833    -4.58279598     0.22763088
O     -2.58161792    -5.38006915    -0.45753930
H      0.89198290     2.02841383    -0.17583885
H     -0.72429638     1.86424180    -0.91641610
H     -0.57526936     1.88032610     0.83656846
H     -1.61626780    -0.50955943     1.08179377
H     -1.93866123    -0.43846317    -0.62966417
H     -0.55877743    -2.52394543    -0.98551136
H     -0.19787800    -2.58139130     0.72227886
H     -2.65894324    -2.84279541     1.23534203
H     -3.02637179    -2.86734885    -0.49982435
H     -1.18687927    -4.91092619     0.92321794
      17
Molecule       6668 -1650.20683134   CC(=O)CCNC=O
C     -0.16891422     1.36759544     0.41808978
C      0.01682363    -0.00293179    -0.20576619
O      1.04023863    -0.31842447    -0.77107951
C     -1.15612540    -0.96440182    -0.08279651
C     -0.81125749    -2.37659773    -0.56498594
N     -1.96046849    -3.27348902    -0.55280223
C     -2.49872495    -3.74520291     0.59908257
O     -2.11768778    -3.44390595     1.71246799
H      0.67874135     2.00762940     0.17058052
H     -1.10127493     1.82994586     0.07634232
H     -0.24509632     1.26938696     1.50726225
H     -1.49802593    -1.00200203     0.95719406
H     -1.99602884    -0.55308262    -0.66034072
H     -0.41203093    -2.34092903    -1.57981236
H     -0.02954031    -2.79364744     0.07633443
H     -2.34335470    -3.59382455    -1.42689229
H     -3.33780263    -4.44549586     0.41376488
      17
Molecule       6669 -1629.91443013   CC(=O)CCOC=N
C     -0.00379807     1.48262751    -0.07910649
C     -0.01535495    -0.02820128     0.05016407
O     -0.05477023    -0.58368371     1.12540370
C      0.02550908    -0.81855586    -1.24927274
C      0.01002527    -2.32004982    -1.01664042
O      0.05100785    -2.94565787    -2.30133788
C      0.04395668    -4.29197415    -2.30392333
N      0.07784872    -4.92159226    -3.39737272
H      0.89644623     1.81294952    -0.60939070
H     -0.86150429     1.82128777    -0.67103113
H     -0.03626637     1.93911950     0.91062668
H     -0.82444022    -0.52443267    -1.87812859
H      0.91974287    -0.53307309    -1.81782839
H      0.87329551    -2.62335124    -0.41306373
H     -0.89559082    -2.61449255    -0.47378173
H      0.00741256    -4.73351046    -1.29795966
H      0.06657316    -5.92378103    -3.21981835
      16
Molecule       6670 -1580.16171437   CC(=O)CCOC=O
C     -0.18356393     1.42357790     0.18835865
C      0.05445338    -0.05726544    -0.03026267
O      1.16629193    -0.52910577    -0.11337401
C     -1.18481586    -0.93629643    -0.14144432
C     -0.83539334    -2.38981526    -0.43439283
O     -2.04115512    -3.15143111    -0.57281978
C     -2.26689841    -4.15338158     0.29721357
O     -3.24995179    -4.82949725     0.26417138
H      0.77061250     1.93923563     0.30077340
H     -0.73164999     1.84658613    -0.66128210
H     -0.80246499     1.58770675     1.07737301
H     -1.75748963    -0.86046299     0.79252694
H     -1.84553275    -0.53946062    -0.92210155
H     -0.28194392    -2.47422005    -1.37246004
H     -0.20527265    -2.80533383     0.35939945
H     -1.44622946    -4.27450784     1.03208869
      17
Molecule       6671 -1627.17848884   CC(=O)CNCC=O
C     -0.24912036     1.34829656    -0.35411339
C     -0.12407042    -0.15421188    -0.20437189
O      0.57789093    -0.82730400    -0.92418765
C     -0.91650885    -0.80329000     0.94017983
N     -0.92792500    -2.25256686     0.92947375
C     -1.81448313    -2.84006787    -0.06903488
C     -1.99110740    -4.32876440     0.18440589
O     -2.28834440    -5.13049445    -0.66121145
H      0.49738981     1.71877699    -1.05754915
H     -1.24971656     1.59612238    -0.72832180
H     -0.13837293     1.85088827     0.61271286
H     -0.46702694    -0.44211876     1.87817513
H     -1.94506115    -0.42097835     0.94136535
H      0.02112702    -2.56332918     0.73853807
H     -2.81296350    -2.39247161     0.05142826
H     -1.51573399    -2.68823239    -1.11604757
H     -1.83472134    -4.61784233     1.24862170
      16
Molecule       6672 -1557.43018385   CC(=O)COCC=O
C     -0.08509847     1.48931682    -0.12811289
C      0.07612168    -0.01758805    -0.03344205
O      1.14685294    -0.56752093    -0.06111479
C     -1.23314890    -0.79626253     0.09509610
O     -0.98117960    -2.17005727     0.07341146
C     -2.13500008    -2.95910497     0.21158351
C     -1.71196480    -4.41903073     0.17877220
O     -2.48719910    -5.33371715     0.25866237
H      0.89093751     1.96656464    -0.03618437
H     -0.52312919     1.75543516    -1.09738278
H     -0.76139463     1.86913664     0.64516586
H     -1.72719817    -0.48657189     1.03453137
H     -1.91158106    -0.49035765    -0.72196593
H     -2.65990329    -2.76407447     1.16244730
H     -2.86152783    -2.78131998    -0.59939289
H     -0.61469984    -4.56190344     0.07493844
      17
Molecule       6673 -1647.18851079   CC(=O)NCCC=O
C     -0.13086502     1.39932348    -0.23251860
C     -0.22164843    -0.11772141    -0.23437863
O      0.28605452    -0.80419031    -1.10429647
N     -0.91257671    -0.66914682     0.80796648
C     -1.12138518    -2.10305476     0.89582998
C     -2.25703263    -2.60497634    -0.02170228
C     -2.35071530    -4.11230017    -0.01522773
O     -3.32535605    -4.74185463     0.30748452
H      0.91201407     1.68627664    -0.38445437
H     -0.70372048     1.78994479    -1.07873913
H     -0.50053142     1.86060436     0.68692810
H     -1.38873784    -0.06900368     1.45982474
H     -0.18438589    -2.59054418     0.61113337
H     -1.33393053    -2.35541295     1.93868662
H     -3.22369021    -2.18553442     0.27007129
H     -2.01476148    -2.28415006    -1.04269329
H     -1.41649619    -4.62962712    -0.33693789
      16
Molecule       6674 -1581.78068880   CC(=O)OCCC=O
C     -0.18439786     1.46320703    -0.03895432
C      0.06521982    -0.02119625    -0.14149836
O      1.11030628    -0.54576613    -0.42758719
O     -1.06415018    -0.71547441     0.13570653
C     -0.93939287    -2.14456070     0.07707743
C     -2.30801907    -2.73185873     0.40577984
C     -2.35149796    -4.22651051     0.16633589
O     -2.71953191    -5.03924702     0.97278612
H     -0.51892162     1.71802418     0.97066576
H      0.73283632     2.00136365    -0.27400913
H     -0.97962974     1.75930695    -0.72885030
H     -0.60227312    -2.43821932    -0.92316113
H     -0.17530331    -2.47232202     0.78869340
H     -2.59888266    -2.52448432     1.43809684
H     -3.04900001    -2.26994512    -0.26199320
H     -2.01839562    -4.53903707    -0.85125578
      17
Molecule       6675 -1649.06037154   NC(=O)CCCC=O
N     -0.03497883     1.34726736     0.16410603
C      0.05405677     0.03337448    -0.19241746
O      1.08442593    -0.46071374    -0.60724339
C     -1.24581886    -0.76095883    -0.05307686
C     -0.98170358    -2.25187139     0.16676086
C     -2.26558065    -3.09519226     0.12302023
C     -1.97035587    -4.57252396     0.25407411
O     -2.46728227    -5.30785718     1.06727289
H      0.77336708     1.93360208     0.03569734
H     -0.88938175     1.76288014     0.48961518
H     -1.86451265    -0.34822983     0.75276481
H     -1.81458127    -0.61664244    -0.98228417
H     -0.27321962    -2.59003957    -0.59588737
H     -0.48071617    -2.39377369     1.13139374
H     -2.97333952    -2.81211391     0.90833480
H     -2.76120271    -2.94628744    -0.84839855
H     -1.22471895    -4.95427873    -0.48310340
      16
Molecule       6676 -1545.11217298   NC(=O)CCNC=O
N     -0.09167963     1.09965753    -0.58538322
C     -0.11230929     0.06290477     0.30001712
O      0.69684199    -0.04249049     1.20335926
C     -1.25208111    -0.93330663     0.10297524
C     -0.81688142    -2.34459531     0.51800460
N     -1.92010175    -3.29460794     0.54685435
C     -2.49371654    -3.77281783    -0.58493107
O     -2.17803429    -3.44362684    -1.71098803
H      0.65973843     1.76700253    -0.51815779
H     -0.68417323     1.11939698    -1.39651268
H     -2.08836273    -0.60802148     0.73458582
H     -1.61117943    -0.94727911    -0.92933507
H     -0.06080135    -2.71126833    -0.18317237
H     -0.36046822    -2.30213894     1.50757101
H     -2.25717415    -3.62930778     1.43447384
H     -3.29385776    -4.50939150    -0.37038030
      16
Molecule       6677 -1524.75200074   NC(=O)CCOC=N
N     -0.10612912     1.31391653     0.01024092
C      0.05288676    -0.03963119     0.00105788
O      1.14753914    -0.57137481    -0.01252183
C     -1.24810737    -0.83580028     0.00879848
C     -0.97670968    -2.33120265    -0.00208176
O     -2.24806016    -2.98635642     0.00630006
C     -2.21885951    -4.33180048     0.00036312
N     -3.29781007    -4.98741535     0.00664832
H      0.71730555     1.89276216     0.00563032
H     -1.00978308     1.75267487     0.02137536
H     -1.84019913    -0.57315088     0.89334579
H     -1.85659301    -0.56331626    -0.86153582
H     -0.40475806    -2.60987390    -0.89404155
H     -0.38798909    -2.61966368     0.87574131
H     -1.20227515    -4.74985906    -0.01020870
H     -3.09497371    -5.98496775     0.00055331
      15
Molecule       6678 -1475.05764336   NC(=O)CCOC=O
N     -0.16888730     1.26169152     0.11723798
C      0.03541525    -0.08480795     0.10352181
O      1.13881834    -0.58403472     0.22169131
C     -1.22796226    -0.92724108    -0.05979352
C     -0.87586714    -2.35651571    -0.45583732
O     -2.07698621    -3.12952204    -0.56750689
C     -2.23537408    -4.18109487     0.25773130
O     -3.20891267    -4.87184774     0.24504923
H      0.62280455     1.86417814     0.27230802
H     -1.08303044     1.67111335     0.03968556
H     -1.77215309    -0.93336304     0.89306032
H     -1.90099856    -0.48342415    -0.80112056
H     -0.37876668    -2.38046553    -1.42884588
H     -0.19325465    -2.79586142     0.27787939
H     -1.37047701    -4.32691353     0.93477764
      16
Molecule       6679 -1522.11332343   NC(=O)CNCC=O
N     -0.30424327     1.13639643    -0.44498461
C     -0.11209780    -0.18870364    -0.20298344
O      0.68111835    -0.87038805    -0.82438517
C     -0.94580597    -0.77852216     0.95125008
N     -0.96638839    -2.22774915     0.96574537
C     -1.79866657    -2.82125827    -0.07546129
C     -1.98642202    -4.30891091     0.17360664
O     -2.26988449    -5.10909697    -0.67835568
H      0.26219238     1.58917869    -1.14382318
H     -0.95183604     1.69202902     0.08583929
H     -0.50661867    -0.41241993     1.88969714
H     -1.97285919    -0.39574042     0.91664718
H     -0.00807375    -2.53698097     0.82114378
H     -2.80266430    -2.37421204    -0.01193003
H     -1.44186231    -2.67129789    -1.10448511
H     -1.85414226    -4.59986879     1.24070745
      15
Molecule       6680 -1455.33062819   NC(=O)COCC=O
N     -0.04856407     0.31960833    -1.07589068
C      0.06967624     0.00324189     0.23597837
O      0.81682816     0.55199756     1.02052554
C     -0.83625591    -1.13627415     0.70566977
O     -1.60002485    -1.66442120    -0.36581856
C     -2.48734202    -2.69006968     0.01467732
C     -1.78356985    -4.03008810     0.20908369
O     -2.27489359    -4.96781894     0.77667592
H      0.51283582     1.06669542    -1.44834096
H     -0.69530648    -0.17843968    -1.66266680
H     -0.19422802    -1.90028308     1.16655983
H     -1.49094023    -0.73930673     1.49526254
H     -3.05645426    -2.43944568     0.92134458
H     -3.20575798    -2.81201678    -0.80594934
H     -0.77242601    -4.07424703    -0.25823361
      16
Molecule       6681 -1535.84950570   NC(=O)NCCC=O
N     -0.03373334     1.23511024    -0.19871351
C     -0.28833166    -0.12628470    -0.30108234
O      0.12501620    -0.81088447    -1.22041755
N     -1.02543818    -0.64616865     0.73934824
C     -1.19245381    -2.08845135     0.84400794
C     -2.29016264    -2.61654713    -0.09953397
C     -2.36045459    -4.12432882    -0.09147312
O     -3.34559479    -4.76910646     0.16336763
H      0.30630008     1.62842075    -1.06325815
H     -0.72030835     1.80811472     0.26874398
H     -1.09516153    -0.10933677     1.58776022
H     -0.24362462    -2.58423099     0.60855263
H     -1.44707067    -2.31892676     1.88232746
H     -3.27010395    -2.20780399     0.15960494
H     -2.02209209    -2.29792030    -1.11477966
H     -1.39944027    -4.62919679    -0.34839072
      15
Molecule       6682 -1472.23259574   NC(=O)OCCC=O
N     -0.17900737     1.30371711    -0.18971544
C      0.07443633    -0.02988000    -0.04839473
O      1.16752767    -0.54356739    -0.04434183
O     -1.09774719    -0.71294881     0.05269986
C     -0.95368732    -2.13299873     0.17085768
C     -2.35894601    -2.72557544     0.20412046
C     -2.33541391    -4.23701195     0.11923373
O     -2.89852043    -4.97523475     0.88387169
H      0.60597027     1.92116386    -0.07567517
H     -1.09538442     1.65357967     0.03174634
H     -0.37562133    -2.51345491    -0.67812411
H     -0.39434007    -2.37076720     1.08125158
H     -2.90375089    -2.42467996     1.10196931
H     -2.90709308    -2.35548713    -0.67397468
H     -1.74935804    -4.64030525    -0.73974557
      16
Molecule       6683 -1490.68702171   [O-]C(=O)CCNC=[NH2+]
O      0.11857028     0.39991331     0.86628460
C      0.06074960     1.28189052    -0.01295411
O      0.89681621     1.80131785    -0.75310962
C     -1.42793034     1.88584127    -0.20185592
C     -2.41984123     0.83025583     0.23189858
N     -3.77445460     1.39725103     0.46027213
C     -4.85263863     1.09620299    -0.19524733
N     -6.04297265     1.69105756    -0.05647375
H     -6.19372943     2.45342901     0.58438941
H     -6.81378291     1.41669863    -0.64041518
H     -1.49312995     2.76090184     0.45999723
H     -1.58292700     2.22381390    -1.22953702
H     -2.53417417     0.02864025    -0.50327596
H     -2.04113286     0.39100925     1.16048546
H     -3.80060580     2.16742299     1.12070919
H     -4.78579563     0.29482523    -0.92344012
      18
Molecule       6685 -1799.98016389   CC(C)C#CCC#C
C      0.36285651     1.31051515     0.25907441
C     -0.17685466    -0.10046575    -0.04808501
C     -1.71740917    -0.11292206    -0.10327182
C      0.39974155    -0.62809521    -1.28550776
C      0.86763711    -1.05073616    -2.31075148
C      1.43851161    -1.56768026    -3.55669980
C      2.24079901    -2.77999189    -3.37741562
C      2.90087013    -3.77388541    -3.24376071
H      1.45396484     1.30871922     0.32463120
H      0.07153292     2.01392152    -0.52722455
H     -0.04111077     1.67248899     1.20999034
H      0.13384815    -0.76324783     0.77177970
H     -2.07951141     0.54212430    -0.90184050
H     -2.09612785    -1.12043836    -0.29380672
H     -2.13384345     0.24044356     0.84550169
H      0.63218491    -1.77353068    -4.27452860
H      2.05924830    -0.79262243    -4.02764310
H      3.48347267    -4.65270688    -3.11950952
      17
Molecule       6686 -1717.60511336   CC(C)C#CCC#N
C     -0.30465777     1.47589242     0.84115293
C     -0.06181284     0.21473811    -0.01170237
C      0.97458869    -0.71948872     0.64450106
C     -1.31535764    -0.49510876    -0.26898383
C     -2.34746979    -1.08300608    -0.46002323
C     -3.59992534    -1.79546771    -0.70169978
C     -3.94619082    -2.73442320     0.37462452
N     -4.22926990    -3.47528583     1.21371439
H      0.63478103     2.01793775     0.98746232
H     -1.01979478     2.14730414     0.35881465
H     -0.70188345     1.20522236     1.82409373
H      0.34166336     0.53654510    -0.98191270
H      1.91993682    -0.18792962     0.79112499
H      0.61886990    -1.06460360     1.61990679
H      1.16382188    -1.59796277     0.02237782
H     -4.43214112    -1.08864091    -0.81604052
H     -3.54945863    -2.36028417    -1.64175246
      16
Molecule       6687 -1611.83525482   CC(O)C#CCC#C
C      0.33746923     1.38515670     0.30154188
C     -0.24328987     0.00695797    -0.04584258
O     -1.66610036     0.04497672    -0.13489740
C      0.36438278    -0.54376296    -1.26277350
C      0.84628479    -0.96719040    -2.28124222
C      1.43151860    -1.49438245    -3.51599075
C      2.11522437    -2.77710164    -3.33959107
C      2.68050922    -3.82773158    -3.20749055
H      1.41750130     1.32353067     0.46364675
H      0.15589888     2.09361851    -0.51334097
H     -0.14063665     1.76261982     1.20915555
H     -0.04224081    -0.67831510     0.78656511
H     -1.89087895     0.52233053    -0.94128456
H      0.64269381    -1.60612657    -4.27289477
H      2.13726871    -0.76216356    -3.93216702
H      3.17759048    -4.75795896    -3.08492923
      15
Molecule       6688 -1529.25375367   CC(O)C#CCC#N
C      0.33503928     0.51848951    -0.86451827
C     -0.02028697     0.14806757     0.58230212
O     -0.29390671     1.29935554     1.37335191
C     -1.12608613    -0.81795539     0.63192263
C     -2.06001698    -1.57570406     0.65867628
C     -3.18503190    -2.50625551     0.70591615
C     -4.23754131    -2.18705638    -0.26852634
N     -5.07039330    -1.94276723    -1.02980686
H      1.15767141     1.23796309    -0.86086301
H      0.63496470    -0.36687497    -1.43235014
H     -0.52658485     0.96853471    -1.36807802
H      0.85871611    -0.30514952     1.05620947
H     -1.11169713     1.69011189     1.04483877
H     -2.84175833    -3.53150262     0.51640618
H     -3.63552323    -2.51562142     1.70681179
      18
Molecule       6689 -1777.57180075   CC(C)C#CCC=O
C     -0.09873729     1.62930000     0.24737810
C     -0.01010082     0.12172596    -0.06308040
C      0.87780893    -0.61080199     0.96278860
C     -1.34282005    -0.47994196    -0.12770094
C     -2.44830857    -0.95711854    -0.17248983
C     -3.76450320    -1.57948825    -0.18401594
C     -3.83856036    -2.79619024     0.74113822
O     -4.80107989    -3.07406647     1.40284085
H      0.90147884     2.07404483     0.24921112
H     -0.70767632     2.14976626    -0.49632422
H     -0.54975248     1.79399323     1.23074221
H      0.45785854     0.00987656    -1.05121212
H      1.88241193    -0.17629932     0.97166728
H      0.45640897    -0.52271322     1.96885899
H      0.96313246    -1.67387367     0.72281209
H     -4.56121755    -0.88502145     0.10244443
H     -4.00663785    -1.94065245    -1.19594996
H     -2.91980086    -3.42241277     0.74333537
      16
Molecule       6690 -1589.44759949   CC(O)C#CCC=O
C      0.01872958     1.48195527    -0.36327600
C      0.07344634     0.01380531     0.08279694
O      0.86692366    -0.15153130     1.25537549
C     -1.27244171    -0.54711230     0.25236997
C     -2.38655530    -0.96879101     0.43434747
C     -3.71220771    -1.54474581     0.60330988
C     -3.86509956    -2.87919851    -0.13301135
O     -4.87093810    -3.21497425    -0.69507192
H      1.03634935     1.86445806    -0.47621454
H     -0.51001156     1.58104741    -1.31562172
H     -0.50600787     2.08924011     0.38146810
H      0.60103548    -0.56600338    -0.68425270
H      0.38375719     0.24579808     1.98859160
H     -3.89918573    -1.75138027     1.66856249
H     -4.50897909    -0.87410221     0.26551029
H     -2.96355268    -3.52780432    -0.09346741
      18
Molecule       6691 -1708.21694420   CC(C)N=CNC=O
C      0.27890103     1.71665302    -0.14481830
C      0.20426506     0.18659695    -0.25820983
C      0.64909627    -0.49277167     1.04257759
N     -1.12191456    -0.15955826    -0.76657348
C     -1.87858482    -0.94111750    -0.12314656
N     -3.14363942    -1.24516879    -0.62285104
C     -4.03655486    -2.08413300    -0.00224732
O     -3.83707185    -2.65616806     1.04387031
H      1.29778128     2.03886416     0.09111641
H     -0.02963741     2.18396652    -1.08320552
H     -0.38649360     2.07518348     0.64820156
H      0.90381975    -0.11385831    -1.05169002
H      0.01401249    -0.20368673     1.88772011
H      0.63441316    -1.58435050     0.96057704
H      1.67323358    -0.19266755     1.28276859
H     -1.67363073    -1.44484572     0.82152869
H     -3.39433287    -0.80783248    -1.49856972
H     -4.97574196    -2.17774463    -0.57981463
      17
Molecule       6692 -1635.88392771   CC(C)N=COC=O
C      0.01086247     1.52676630    -0.03767831
C      0.00160466    -0.00582743    -0.03854530
C     -1.42627015    -0.56273852    -0.03739695
N      0.68592884    -0.47666945    -1.23986761
C      1.70872652    -1.18078223    -1.09499519
O      2.37754856    -1.64128600    -2.20208042
C      3.48870150    -2.40358482    -2.00799871
O      4.12264072    -2.83965078    -2.91529858
H      1.03425773     1.91274908    -0.02395671
H     -0.48425560     1.90953926    -0.93502645
H     -0.51426039     1.91044245     0.84245449
H      0.51733099    -0.36042253     0.87185173
H     -1.96088354    -0.23759647    -0.93481629
H     -1.42060577    -1.65648283    -0.02331860
H     -1.97234188    -0.20932205     0.84265852
H      2.15513013    -1.48809856    -0.13949503
H      3.72171583    -2.56231321    -0.93940673
      18
Molecule       6693 -1809.96321203   CC(C)CC#CC#C
C     -0.08550179     1.55989599     0.05536504
C     -0.04914533     0.02864416     0.00968415
C     -1.46172342    -0.56637915    -0.01082697
C      0.75618716    -0.48397399    -1.21300287
C      2.15582038    -0.08924171    -1.20753560
C      3.32157296     0.23777896    -1.18774535
C      4.63177683     0.60497298    -1.16632344
C      5.79462422     0.93083565    -1.14744905
H      0.92345780     1.98129014     0.07146492
H     -0.60564974     1.96416577    -0.82157603
H     -0.61544043     1.91046798     0.94654373
H      0.46631063    -0.33121882     0.90921089
H     -2.01025628    -0.24455574    -0.90429882
H     -1.43858176    -1.66132646    -0.00855471
H     -2.03444236    -0.24130517     0.86326568
H      0.69456194    -1.57976802    -1.25190070
H      0.27888100    -0.12001082    -2.13428122
H      6.81658589     1.21720034    -1.13102089
      17
Molecule       6694 -1723.56457079   CC(C)CC#CC#N
C      0.04726268     1.56569792     0.04194555
C      0.02930418     0.03342648     0.03596829
C      0.73741828    -0.54322818     1.26706918
C     -1.41985994    -0.51813951    -0.03689164
C     -2.12965062    -0.14842981    -1.24897744
C     -2.70350431     0.15922740    -2.26767064
C     -3.35543688     0.50527791    -3.41575423
N     -3.90981703     0.80041784    -4.39339493
H      1.07527004     1.94013698     0.05331623
H     -0.45202683     1.97664512    -0.84006728
H     -0.46009910     1.95907828     0.93094696
H      0.55330600    -0.31634941    -0.86231148
H      0.23560461    -0.23160893     2.19085260
H      0.75546260    -1.63790746     1.24726810
H      1.77221481    -0.19163700     1.31803860
H     -1.39957553    -1.61322848     0.03615324
H     -1.98880201    -0.16212140     0.83328640
      16
Molecule       6695 -1623.64937559   CC(O)CC#CC#C
C     -0.81458637     0.37670683     0.34495476
C      0.41771701    -0.01724256    -0.46361501
O      1.02476712     1.10297875    -1.08948351
C      1.47585961    -0.77256707     0.38474375
C      1.01384777    -2.04810459     0.90342549
C      0.60671372    -3.11148027     1.31534176
C      0.15484935    -4.30787652     1.78013362
C     -0.24721941    -5.36955739     2.19211315
H     -0.53689868     1.04399203     1.17152003
H     -1.53206678     0.90014180    -0.29221296
H     -1.30000073    -0.50301693     0.77601426
H      0.11902690    -0.67355522    -1.28809334
H      1.15520252     1.78309071    -0.41910971
H      2.36095031    -0.92105989    -0.24509231
H      1.78894882    -0.12512644     1.21695026
H     -0.59809666    -6.30375206     2.55412343
      15
Molecule       6696 -1536.22099131   CC(O)CC#CC#N
C     -0.02806593     1.56389903     0.06896043
C      0.02056011     0.03739820     0.02772505
O      0.75548681    -0.50272780     1.10923298
C     -1.40973274    -0.56154404    -0.03854929
C     -1.41997159    -2.01015753    -0.12805412
C     -1.42404995    -3.21520884    -0.21301855
C     -1.43148390    -4.57677940    -0.30698844
N     -1.44155820    -5.73581745    -0.38797446
H      0.98654353     1.96519891     0.12731806
H     -0.51425613     1.97500562    -0.82132247
H     -0.58626877     1.91269761     0.94700700
H      0.56382520    -0.28740598    -0.86625404
H      0.38118007    -0.16425284     1.93067118
H     -1.97033246    -0.24760469     0.85342860
H     -1.94191855    -0.14071107    -0.90132814
      16
Molecule       6697 -1588.73035617   CN(C)CC#CC#N
C     -0.04470672     1.47294414     0.02201314
N      0.03130846     0.01938562     0.02886660
C      0.82467184    -0.47599150     1.14595137
C     -1.30351446    -0.56848016    -0.00843816
C     -1.28443810    -2.00699710    -0.25310632
C     -1.29180028    -3.19883325    -0.44893272
C     -1.29723185    -4.54609759    -0.67076323
N     -1.30227358    -5.69267398    -0.85740069
H      0.96670310     1.88709139    -0.01296793
H     -0.58287066     1.81539032    -0.86745251
H     -0.55212316     1.88799705     0.91380491
H      0.39795529    -0.20706037     2.13114778
H      0.90445065    -1.56473518     1.09346499
H      1.83289816    -0.05704592     1.08640457
H     -1.88002242    -0.38272488     0.92198934
H     -1.86846457    -0.09086425    -0.81897030
      18
Molecule       6698 -1777.38605795   CC(C)CC#CC=O
C     -0.03970935     1.56282083     0.00797781
C      0.03522218     0.03206324     0.03804451
C      0.81201259    -0.46767600     1.26104631
C     -1.39328450    -0.56489832    -0.00873458
C     -1.43666854    -2.01404795    -0.12605285
C     -1.47325456    -3.21770564    -0.23229648
C     -1.48334438    -4.65091333    -0.35835704
O     -2.48282006    -5.33175012    -0.40539693
H      0.96251676     2.00196407     0.00947360
H     -0.56314262     1.92335047    -0.88382446
H     -0.57110332     1.94692662     0.88698117
H      0.55772860    -0.30767116    -0.86534016
H      1.83360478    -0.07531143     1.26002421
H      0.33037904    -0.13972211     2.19016750
H      0.86798791    -1.55984759     1.27943659
H     -1.94419602    -0.26556042     0.89434464
H     -1.94640918    -0.13178351    -0.85273931
H     -0.47344073    -5.10747427    -0.41163963
      16
Molecule       6699 -1590.26649935   CC(O)CC#CC=O
C     -0.07144476     1.55158044     0.03505603
C     -0.02389527     0.02460572    -0.01582349
O      0.64964770    -0.44132275    -1.17602758
C      0.75063955    -0.55285330     1.18152496
C      0.71685685    -2.00443176     1.25757806
C      0.68454542    -3.20881687     1.34447442
C      0.62813457    -4.64481583     1.39904770
O      1.10952873    -5.32201811     2.27924623
H      0.94149123     1.96654921     0.03319376
H     -0.60222863     1.94711943    -0.83760630
H     -0.59539040     1.90452472     0.92932616
H     -1.05031980    -0.37344257     0.01709486
H      0.15856728    -0.14492018    -1.94863915
H      1.79393494    -0.21889356     1.10936135
H      0.34859106    -0.13350822     2.11180802
H      0.09170691    -5.10754394     0.54505088
      17
Molecule       6700 -1643.27159668   CN(C)CC#CC=O
C     -0.04239200     1.48021431     0.03414101
N      0.03478861     0.02759889     0.02328399
C      0.83314825    -0.47833131     1.13073844
C     -1.29962410    -0.56245274    -0.01401638
C     -1.29319845    -2.00058841    -0.25555471
C     -1.32633385    -3.19251263    -0.44985908
C     -1.32159433    -4.61185967    -0.68802621
O     -2.31514420    -5.29064268    -0.81441845
H      0.96785490     1.89768233    -0.00127996
H     -0.58663606     1.83262722    -0.84787715
H     -0.54597454     1.88504490     0.93328115
H      0.41329288    -0.21642133     2.12118546
H      0.90679890    -1.56699148     1.06875536
H      1.84294471    -0.06258279     1.06978892
H     -1.87545094    -0.37139602     0.91623362
H     -1.86624262    -0.08154066    -0.82172541
H     -0.30662004    -5.05505206    -0.74996624
      22
Molecule       6701 -2079.64983906   CC(C)CCCC#C
C     -0.05081190     1.56636406    -0.14771616
C      0.02769879     0.03650292    -0.04476951
C      0.74355366    -0.54859106    -1.27004937
C      0.71168345    -0.43409454     1.25228992
C     -0.03037071    -0.07261325     2.54314648
C      0.65877986    -0.65568675     3.79432090
C     -0.03050687    -0.32306481     5.03526286
C     -0.61863835    -0.03495959     6.04339741
H      0.95232287     2.01002953    -0.12981739
H     -0.52868858     1.86904894    -1.08529302
H     -0.62577298     2.00797005     0.67129599
H     -1.00027810    -0.35496475    -0.03777913
H      1.78060448    -0.19550960    -1.32316163
H      0.76705538    -1.64294910    -1.23586724
H      0.24589844    -0.25198602    -2.19924155
H      0.82964368    -1.52569120     1.20837787
H      1.73100161    -0.02187182     1.28842386
H     -0.10036479     1.01368188     2.65943995
H     -1.06034820    -0.44690710     2.49966284
H      0.72874550    -1.74732753     3.69728904
H      1.69358459    -0.29120794     3.84321574
H     -1.12953285     0.21321934     6.94016069
      21
Molecule       6702 -1998.25244828   CC(C)CCCC#N
C     -0.04856592     1.55573765    -0.01949575
C      0.02876400     0.02432431     0.04797622
C      0.86764408    -0.42023409     1.25458434
C     -1.38700803    -0.58203775     0.05717070
C     -1.43154315    -2.10857586    -0.06813498
C     -2.88027818    -2.63223587    -0.14417395
C     -2.94991601    -4.08713788    -0.26205849
N     -2.98502652    -5.23852217    -0.35503930
H      0.95102884     1.99994127    -0.06343651
H     -0.60433249     1.89104419    -0.90145225
H     -0.55238672     1.96190516     0.86590741
H      0.53355029    -0.32734882    -0.86371862
H      1.01102011    -1.50425109     1.28513440
H      1.86048696     0.04015767     1.22693690
H      0.38958596    -0.11842551     2.19457970
H     -1.90188579    -0.27591225     0.97960311
H     -1.96136068    -0.14366002    -0.77041221
H     -0.89049087    -2.42750649    -0.96655988
H     -0.93237167    -2.58319736     0.78208570
H     -3.43967600    -2.32995415     0.74914651
H     -3.39982480    -2.18942968    -1.00219593
      20
Molecule       6703 -1869.00997054   CC(C)CNCC#N
C     -0.07524163     1.56055290    -0.07041435
C      0.02136141     0.02940798    -0.01143279
C      0.73083397    -0.52089938    -1.25550108
C      0.73565702    -0.45973080     1.25622680
N      0.01603581    -0.09481757     2.47495427
C      0.65719147    -0.61501889     3.67564134
C     -0.05534715    -0.18804853     4.88340403
N     -0.60159581     0.16688099     5.83710961
H      0.92023076     2.02019290    -0.03586019
H     -0.55481340     1.88196094    -1.00031258
H     -0.66950449     1.97084870     0.75242895
H     -0.99761460    -0.37705138     0.01909092
H      1.75874144    -0.14496753    -1.32297710
H      0.77574357    -1.61499378    -1.24120653
H      0.20886001    -0.21928425    -2.16879922
H      0.79839783    -1.55547335     1.22950886
H      1.77980829    -0.08815383     1.25319726
H     -0.05284985     0.91441665     2.54917120
H      0.64386850    -1.71168237     3.63739837
H      1.71816215    -0.32213718     3.78791272
      20
Molecule       6704 -1886.10207345   CC(C)COCC#C
C     -0.02936589     1.52169856     0.00375397
C     -0.00965249    -0.01146083     0.03010498
C      0.76232421    -0.54959886     1.24093256
C     -1.43652214    -0.55604819    -0.00322366
O     -1.39076431    -1.96676020    -0.10775947
C     -2.67576361    -2.55212114    -0.11150778
C     -2.56600580    -4.00095296    -0.22506115
C     -2.50458476    -5.19651906    -0.31790263
H      0.98867623     1.92283605    -0.00503119
H     -0.54798235     1.90529834    -0.88147121
H     -0.53465566     1.92534979     0.88939619
H      0.48543719    -0.37005667    -0.88209556
H      0.74736722    -1.64162417     1.25656195
H      1.80496935    -0.21662674     1.22034167
H      0.31693708    -0.19087350     2.17717310
H     -1.97842064    -0.25859416     0.91299776
H     -1.98945522    -0.13129497    -0.85877236
H     -3.22210895    -2.29347307     0.81234605
H     -3.27739480    -2.16014165    -0.95017774
H     -2.44291685    -6.25343110    -0.40039274
      19
Molecule       6705 -1802.79768141   CC(C)COCC#N
C     -0.04105951     1.54861914    -0.04601722
C     -0.03352374     0.01586137     0.00236737
C      0.73624779    -0.51170933     1.21959544
C     -1.45297004    -0.54657269     0.00090298
O     -2.10374032    -0.15347899    -1.19968859
C     -3.42965922    -0.60557609    -1.26592944
C     -4.03076006    -0.16278007    -2.52824602
N     -4.53143745     0.17137228    -3.51326099
H      0.97830243     1.94113421    -0.11341936
H     -0.60690322     1.91008801    -0.90756903
H     -0.49857027     1.96473589     0.85996751
H      0.45394224    -0.35738613    -0.90785351
H      0.27192155    -0.17892968     2.15554339
H      0.77299069    -1.60624426     1.23366608
H      1.76611097    -0.14276171     1.21437828
H     -1.43323675    -1.64679589     0.07074621
H     -2.01520279    -0.17083284     0.87376419
H     -3.48899254    -1.70587352    -1.21766336
H     -4.03695007    -0.21386067    -0.43278032
      20
Molecule       6706 -1891.34240503   CC(C)OCCC#C
C     -0.15952215     1.54458172     0.15526937
C     -0.00706457     0.03517214     0.00355474
C      0.80305089    -0.58019106     1.14855056
O     -1.32817783    -0.49545985    -0.06041412
C     -1.43069398    -1.80841883    -0.55931867
C     -2.92333789    -2.10387174    -0.75433775
C     -3.15935046    -3.44904858    -1.26004572
C     -3.32369129    -4.56381952    -1.67812359
H      0.81927829     2.03292272     0.17041647
H     -0.74318394     1.95441786    -0.67309214
H     -0.67864191     1.78090538     1.08961886
H      0.50437537    -0.18070133    -0.95028495
H      0.30543315    -0.39416451     2.10595580
H      0.92372981    -1.66043947     1.02813381
H      1.80373849    -0.13816382     1.18751362
H     -0.90058827    -1.90664104    -1.52014488
H     -0.99895787    -2.54770788     0.13115861
H     -3.43407615    -1.96289039     0.20563315
H     -3.34110066    -1.35826696    -1.44095048
H     -3.48391672    -5.54624511    -2.04723334
      19
Molecule       6707 -1809.42731895   CC(C)OCCC#N
C      0.06341975     1.50358301     0.10371650
C     -0.03126731    -0.02063286    -0.00101834
C     -1.46726241    -0.49782058    -0.18278908
O      0.70025908    -0.52449322    -1.12031726
C      2.09810384    -0.51139146    -0.98307944
C      2.65864628    -1.28746151    -2.18330185
C      4.11672539    -1.34129410    -2.17158027
N      5.27135993    -1.37373333    -2.14447330
H      1.09311281     1.84132845     0.25147459
H     -0.32549928     1.97068933    -0.80685315
H     -0.52524328     1.86176944     0.95399060
H      0.38498926    -0.46928761     0.91674318
H     -1.89372753    -0.07708423    -1.09886983
H     -1.50192160    -1.58770693    -0.25770642
H     -2.08686491    -0.18476131     0.66243461
H      2.50839383     0.50882018    -0.98196530
H      2.41106092    -0.99467766    -0.04408502
H      2.25530250    -2.30522615    -2.17770224
H      2.31956905    -0.81194692    -3.10951605
      20
Molecule       6708 -1894.47242226   CC(O)CCCC#C
C      0.00185379     1.57845469     0.06641837
C      0.00761192     0.04987545     0.03406486
O      0.74975979    -0.48517500     1.12906484
C     -1.40880678    -0.53840955    -0.02731247
C     -1.42401923    -2.06530523    -0.13241905
C     -2.85292522    -2.64400632    -0.11888698
C     -2.88255668    -4.09733061    -0.23127941
C     -2.88042222    -5.29563110    -0.32670165
H      1.02439516     1.96031158     0.12883518
H     -0.47161695     1.99428850    -0.82881231
H     -0.55487023     1.94649182     0.93790059
H      0.56294214    -0.28465933    -0.85174260
H      0.34407578    -0.16029196     1.94097537
H     -1.95966553    -0.22062611     0.87167742
H     -1.94029968    -0.09701811    -0.88109352
H     -0.92190455    -2.37899289    -1.05530456
H     -0.84679421    -2.49134264     0.69304638
H     -3.36144239    -2.33998569     0.80603266
H     -3.43553540    -2.20427166    -0.93968636
H     -2.88849962    -6.35389519    -0.41008348
      19
Molecule       6709 -1813.01165303   CC(O)CCCC#N
C      0.00699927     1.56903668     0.06938230
C      0.00503160     0.04126049     0.03090298
O      0.73888372    -0.50607782     1.12412958
C     -1.41575515    -0.53851538    -0.03528613
C     -1.42906837    -2.06586846    -0.13466925
C     -2.86116771    -2.63476257    -0.11524765
C     -2.89249693    -4.09223501    -0.21913223
N     -2.90164282    -5.24472122    -0.30348644
H      1.03170850     1.94472941     0.13126199
H     -0.46524534     1.99096390    -0.82347101
H     -0.54642338     1.93668281     0.94312397
H      0.55836411    -0.29304533    -0.85619095
H      0.36830936    -0.14306372     1.93665641
H     -1.96876870    -0.21812548     0.86089128
H     -1.94148449    -0.09958960    -0.89358472
H     -0.93020980    -2.38427572    -1.05710171
H     -0.85228118    -2.48732926     0.69293056
H     -3.37317406    -2.34344806     0.80976023
H     -3.44998800    -2.21772543    -0.94114339
      18
Molecule       6710 -1683.47361833   CC(O)CNCC#N
C     -0.02892480     1.42113488    -0.13244188
C     -0.28838687    -0.08073336    -0.05809386
O      0.76464564    -0.77298213     0.61396224
C     -1.63625227    -0.40767489     0.61221087
N     -1.91119820    -1.83140187     0.78107234
C     -2.28371567    -2.51429249    -0.45389119
C     -2.60324032    -3.92211648    -0.19460230
N     -2.83711132    -5.03678072    -0.00317923
H      0.94755052     1.61906803    -0.58208741
H     -0.79462452     1.92627824    -0.73003734
H     -0.04286295     1.86853457     0.86976712
H     -0.27635174    -0.49592848    -1.07355894
H      0.91502365    -0.33166705     1.45825360
H     -1.64528993     0.05435876     1.60972780
H     -2.45937634     0.04882261     0.04865147
H     -1.07782641    -2.26826045     1.16544462
H     -3.18024744    -2.03206223    -0.86338578
H     -1.52242866    -2.49152324    -1.25305802
      18
Molecule       6711 -1699.15256992   CC(O)COCC#C
C      0.17153046     0.42262925    -0.80293310
C      0.05050088    -0.08902134     0.62877607
O      0.22416046     0.94386280     1.59203498
C     -1.28022482    -0.80092571     0.88633354
O     -1.37986705    -1.91016275     0.01721584
C     -2.57701587    -2.64001566     0.19967643
C     -2.62073191    -3.76736323    -0.72220063
C     -2.68219341    -4.70327450    -1.47183542
H      1.14411402     0.89695842    -0.95844536
H      0.05390188    -0.39920555    -1.51322825
H     -0.61144489     1.16317759    -1.01489348
H      0.85609865    -0.80474114     0.82801874
H     -0.35806593     1.67203685     1.34856628
H     -1.32188442    -1.11753286     1.94022212
H     -2.11799870    -0.09838985     0.71829321
H     -2.65025613    -3.00586808     1.23812976
H     -3.45360171    -1.99031657     0.03287124
H     -2.72991992    -5.52996433    -2.13671929
      17
Molecule       6712 -1616.97392986   CC(O)COCC#N
C      0.01012047     1.56657627     0.11192525
C     -0.02823080     0.04282191    -0.03123429
O     -1.35726069    -0.45240742    -0.06892678
C      0.74409266    -0.45127754    -1.25456483
O      0.07554100     0.05896359    -2.40377991
C      0.61475343    -0.41669088    -3.61015403
C     -0.15030277     0.13778648    -4.73127713
N     -0.73706173     0.56094403    -5.63078038
H      1.03473107     1.92441520     0.25978984
H     -0.39241484     2.04777656    -0.78415141
H     -0.59154032     1.86985526     0.97192963
H      0.43174239    -0.41725031     0.85148771
H     -1.72613472    -0.18059285    -0.91798978
H      1.79002195    -0.10676382    -1.23383589
H      0.73768710    -1.55130202    -1.27722757
H      1.67064629    -0.12277257    -3.72536998
H      0.57592429    -1.51675812    -3.66592559
      22
Molecule       6713 -2054.41454576   CC(C)CCCC=O
C     -0.09697634     1.58830291    -0.03187250
C      0.01407873     0.05761019    -0.00803537
C      0.98369127    -0.39466458     1.09328084
C     -1.38126428    -0.57774764     0.13569461
C     -1.41841679    -2.10296600    -0.01890431
C     -2.85068392    -2.66543894     0.03112108
C     -2.86542390    -4.17515832    -0.01523387
O     -3.45292121    -4.84019673    -0.82891876
H      0.88331455     2.05475396    -0.17419891
H     -0.75212466     1.92956980    -0.84027297
H     -0.50898579     1.96567806     0.91189454
H      0.42703338    -0.26427762    -0.97540179
H      0.60168987    -0.12208377     2.08485090
H      1.14655716    -1.47636163     1.08389234
H      1.96078873     0.08455619     0.97317703
H     -1.80294196    -0.30221727     1.11343792
H     -2.04722569    -0.13373573    -0.61607531
H     -0.95414056    -2.38638703    -0.97246759
H     -0.82062443    -2.57802635     0.76855049
H     -3.32121187    -2.35988814     0.97765662
H     -3.46402449    -2.28349325    -0.79041371
H     -2.26002706    -4.66036448     0.78806352
      21
Molecule       6714 -1949.96747717   CC(C)CCNC=O
C     -0.38361726     1.45219919     0.01628658
C      0.05980190    -0.01770759    -0.01528123
C      1.06506121    -0.25509788    -1.15039061
C      0.65034077    -0.48049643     1.32867536
C     -0.34907528    -0.46940441     2.49159059
N      0.22052586    -1.00121481     3.72044231
C      0.39623925    -0.25879546     4.84589607
O      0.07755895     0.90390736     4.98013317
H      0.46430657     2.11005663     0.24156225
H     -0.79007373     1.75629848    -0.95382524
H     -1.15601866     1.63731902     0.76828385
H     -0.82796740    -0.63502193    -0.21903777
H      1.97612096     0.33524744    -0.99587752
H      1.35805790    -1.30856799    -1.21276285
H      0.64378132     0.03434376    -2.11859937
H      1.04057054    -1.50102574     1.20949080
H      1.51006267     0.14944109     1.59256736
H     -0.67023855     0.54561981     2.73139598
H     -1.24349680    -1.04697444     2.22117282
H      0.55231747    -1.95292458     3.72827868
H      0.87263508    -0.85024602     5.65360734
      20
Molecule       6715 -1880.30890604   CC(C)CCOC=O
C     -0.20743468     1.50727034    -0.03188045
C      0.01533627    -0.01230502     0.00506639
C      0.97718139    -0.44477806    -1.10979716
C      0.53186421    -0.50181046     1.37007428
C     -0.43963012    -0.27630334     2.52393400
O      0.02949948    -0.94490348     3.70490291
C      0.51747766    -0.19496410     4.70786395
O      0.96178601    -0.66333551     5.71253397
H      0.72382109     2.04383578     0.18664564
H     -0.54694308     1.82585824    -1.02263456
H     -0.96040324     1.83702443     0.69076692
H     -0.95287359    -0.50077435    -0.17911596
H      1.96369872     0.01451522    -0.97547828
H      1.11431123    -1.53086211    -1.12038054
H      0.60201688    -0.14267086    -2.09279567
H      0.74078074    -1.57656126     1.31766565
H      1.48620682    -0.01046106     1.60361174
H     -0.57920986     0.79019199     2.73758989
H     -1.42136921    -0.70568139     2.29934526
H      0.45392429     0.89232739     4.50021667
      20
Molecule       6716 -1862.97834952   CC(C)COCC=O
C     -0.03228702     1.52366432    -0.08903853
C     -0.01545226    -0.00722153     0.00023627
C      0.80528585    -0.49707494     1.19948088
C     -1.44456721    -0.54472223     0.04932428
O     -1.41368232    -1.95968558     0.00151150
C     -2.68068018    -2.55473004     0.07030761
C     -2.50309360    -4.06199270     0.00864975
O     -3.41494611    -4.84390869     0.05077820
H      0.98537185     1.91951073    -0.15882518
H     -0.58799573     1.87254202    -0.96601116
H     -0.49724962     1.96572111     0.80028398
H      0.44006615    -0.40530461    -0.91634977
H      0.40003129    -0.09820283     2.13755629
H      0.79091070    -1.58753140     1.26238981
H      1.84655532    -0.16892870     1.12149670
H     -1.94631940    -0.20892550     0.97417425
H     -2.03144298    -0.15399619    -0.79887786
H     -3.21145347    -2.29893442     1.00363797
H     -3.33371468    -2.24203107    -0.76296745
H     -1.44081569    -4.38016270    -0.08015677
      20
Molecule       6717 -1865.18341780   CC(C)OCCC=O
C     -0.26362366     1.56925550     0.20483331
C     -0.03291180     0.08273529    -0.04226339
C      0.94456820    -0.52482525     0.96807066
O     -1.31739860    -0.53489416     0.01796600
C     -1.39045560    -1.83262994    -0.52394985
C     -2.86740819    -2.22787442    -0.58563256
C     -3.05489816    -3.68564491    -0.93396372
O     -3.72870317    -4.09837255    -1.84196115
H      0.67662613     2.12339379     0.13105875
H     -0.96737751     1.97320984    -0.52737337
H     -0.68089588     1.72728685     1.20440623
H      0.37431556    -0.05412296    -1.05868903
H      0.55091830    -0.42151191     1.98448413
H      1.12617862    -1.58603908     0.77519293
H      1.90991949    -0.01153334     0.91762388
H     -0.94713536    -1.85746510    -1.53330625
H     -0.83575673    -2.55996678     0.09132225
H     -3.29362520    -2.06434457     0.41421616
H     -3.41459327    -1.60833903    -1.29956685
H     -2.50904094    -4.39131697    -0.26309977
      20
Molecule       6718 -1869.37769109   CC(O)CCCC=O
C     -0.00720816     1.59025355     0.00717025
C     -0.00093731     0.06290659    -0.05042367
O      0.86067251    -0.48843215     0.94493002
C     -1.41361978    -0.53073143     0.04198104
C     -1.43218190    -2.05661670    -0.08840319
C     -2.83670276    -2.65766807     0.08813162
C     -2.81161869    -4.16797658     0.04653292
O     -3.46759206    -4.85333778    -0.69469759
H      1.01448181     1.97624824    -0.04133579
H     -0.58097943     2.01731139    -0.82157729
H     -0.46262935     1.94192907     0.94195318
H      0.45044629    -0.25529592    -0.99910766
H      0.56892958    -0.15175180     1.79981031
H     -1.85706468    -0.23570250     1.00537859
H     -2.04394153    -0.07941173    -0.73511509
H     -1.03755486    -2.34181840    -1.07217797
H     -0.74563650    -2.48068318     0.65286250
H     -3.23140872    -2.36357955     1.07250017
H     -3.53418374    -2.29886316    -0.67491851
H     -2.10667763    -4.63063127     0.77822307
      19
Molecule       6719 -1764.95321284   CC(O)CCNC=O
C     -0.06829057     1.28937006    -0.50643521
C      0.00058951    -0.10448566     0.11507162
O      0.48672855    -0.05062908     1.45854138
C     -1.33942645    -0.84534419     0.03959471
C     -1.24099089    -2.27658975     0.58257185
N     -2.51538952    -2.98308299     0.58693835
C     -3.04532014    -3.53113730    -0.53533297
O     -2.52694649    -3.49908806    -1.63288893
H      0.89779905     1.79350700    -0.41712247
H     -0.33874862     1.23724774    -1.56565930
H     -0.82440216     1.90377972    -0.00071807
H      0.75756695    -0.69370778    -0.41835982
H     -0.07900576     0.55959196     1.94513156
H     -2.09449086    -0.28445912     0.60965101
H     -1.68518855    -0.88541512    -0.99849301
H     -0.54400029    -2.85138552    -0.03571385
H     -0.84901814    -2.26074191     1.60177740
H     -3.04393029    -3.04059202     1.44190683
H     -4.01710889    -4.02746962    -0.33773494
      19
Molecule       6720 -1744.83337673   CC(O)CCOC=N
C     -0.03726749     1.53572895     0.11434752
C     -0.02354687     0.01057634     0.02680311
O      0.69516562    -0.56731744     1.11723473
C     -1.43658911    -0.57596144    -0.08306738
C     -1.42336484    -2.09091481    -0.21748422
O     -2.78002415    -2.54048461    -0.27476554
C     -2.97705519    -3.86441098    -0.14571111
N     -4.13760728    -4.34789372    -0.26472528
H      0.98246940     1.91848038     0.20728040
H     -0.49793681     1.98055504    -0.77329163
H     -0.61100197     1.86893950     0.98839874
H      0.55273415    -0.28847976    -0.85848826
H      0.29436037    -0.24559572     1.93292345
H     -2.02055512    -0.30273063     0.80596420
H     -1.95403802    -0.14008484    -0.94511824
H     -0.89538720    -2.39206844    -1.13322698
H     -0.90404569    -2.54077219     0.63633178
H     -2.05717539    -4.42643770     0.07124606
H     -4.10752654    -5.35528166    -0.12208230
      18
Molecule       6721 -1695.41826107   CC(O)CCOC=O
C     -0.18452026     1.50825026     0.34065604
C     -0.06762100     0.01652417     0.03460135
O      0.69702988    -0.66352133     1.03062182
C     -1.43745654    -0.64786302    -0.15897701
C     -1.31011395    -2.12448230    -0.51430605
O     -2.60893426    -2.70395177    -0.70074389
C     -3.00797516    -3.65814685     0.15817967
O     -4.07950425    -4.18158171     0.09515780
H      0.80770054     1.94252519     0.48863365
H     -0.68156818     2.04330260    -0.47446245
H     -0.77218979     1.67286522     1.25274743
H      0.51829226    -0.11226742    -0.88481763
H      0.31029697    -0.45495452     1.88873022
H     -2.02690195    -0.54705584     0.76277067
H     -1.99476975    -0.13085881    -0.94821274
H     -0.76731574    -2.25403877    -1.45641650
H     -0.76026313    -2.65835039     0.26834257
H     -2.23652365    -3.89992123     0.91659553
      18
Molecule       6722 -1675.87447866   CC(O)COCC=O
C     -0.04217478     0.58204192    -0.84706322
C      0.10937813    -0.07922813     0.51909980
O      0.47126071     0.84840702     1.53454589
C     -1.15194038    -0.83197337     0.95142488
O     -1.42277449    -1.85495160     0.01436541
C     -2.55718927    -2.62070697     0.32315910
C     -2.72009207    -3.68452376    -0.74892508
O     -3.62509226    -4.47477818    -0.77139713
H      0.88469403     1.08691738    -1.13148123
H     -0.29307536    -0.16120471    -1.60779751
H     -0.84901268     1.32682835    -0.82763967
H      0.93347989    -0.80099468     0.48387139
H     -0.13991477     1.59183015     1.48590522
H     -0.99543875    -1.25129958     1.95690530
H     -2.00387205    -0.13037939     1.01295429
H     -2.46588528    -3.11863483     1.30372643
H     -3.47462817    -2.00897645     0.35919825
H     -1.91662327    -3.66653835    -1.51811680
      17
Molecule       6724 -1624.59314983   CN=COCC(C)=O
C     -0.45801531     0.75805572     0.19259458
N      0.79102436     0.14238415    -0.20195146
C      0.73421657    -0.80732197    -1.01952868
O      1.87400534    -1.40615540    -1.44678055
C      1.72191865    -2.50515898    -2.30931681
C      1.18889875    -3.76386650    -1.61436979
C      1.34061940    -5.05241566    -2.39810310
O      0.67501481    -3.70812009    -0.52492554
H     -0.42987769     1.82893664    -0.03934684
H     -1.34720860     0.32217357    -0.29205645
H     -0.58288204     0.67057556     1.27781769
H     -0.18684084    -1.20982378    -1.46545609
H      1.05019522    -2.27689985    -3.15373388
H      2.70931587    -2.70590908    -2.73668667
H      1.04751649    -4.91931412    -3.44515802
H      2.39377540    -5.35782169    -2.39659991
H      0.74095253    -5.83832087    -1.93803119
      16
Molecule       6725 -1518.92181027   CN=COCC(N)=O
C      0.13286944     1.02528387     0.04592570
N     -0.74885221     0.22503567    -0.77744069
C     -1.42145804    -0.66511760    -0.20332874
O     -2.28760567    -1.42567864    -0.92157092
C     -2.95348207    -2.45081365    -0.22548092
C     -2.02654604    -3.63920142     0.07971666
N     -2.66277866    -4.84133321     0.16921263
O     -0.84111461    -3.49023824     0.28624921
H      1.16433842     0.91583941    -0.30787831
H     -0.12814205     2.08499072    -0.05681018
H      0.10763003     0.76460469     1.11669430
H     -1.39762113    -0.89375281     0.87031446
H     -3.36454498    -2.09155030     0.73016209
H     -3.79513166    -2.75086176    -0.85606447
H     -3.60009348    -4.97612660    -0.16819920
H     -2.10146590    -5.65848714     0.34970427
      21
Molecule       6727 -1928.69678870   CN=COCC(C)C
C     -0.02444365     1.38328700    -0.05896898
N      0.03388059    -0.04733568     0.15168996
C     -1.03493727    -0.69537836     0.01247804
O     -1.05690948    -2.03270938     0.16966307
C     -2.33874743    -2.66085899     0.09346755
C     -2.13777266    -4.17115758    -0.00388430
C     -3.49538636    -4.88213018     0.05917695
C     -1.35488991    -4.55053987    -1.26653509
H      0.66515752     1.66635749    -0.86271316
H     -1.02813836     1.75959032    -0.31877435
H      0.31302059     1.90321044     0.84511426
H     -2.00906281    -0.25059691    -0.24902206
H     -2.92471725    -2.40784353     0.98793592
H     -2.88611242    -2.29137791    -0.78669600
H     -1.54670072    -4.46858248     0.87217467
H     -4.12888379    -4.60062620    -0.79053813
H     -3.36466218    -5.96778518     0.02573848
H     -4.03909980    -4.63871859     0.97825785
H     -1.16065845    -5.62722652    -1.29467439
H     -1.92180626    -4.29090890    -2.16914125
H     -0.39708151    -4.02674305    -1.30514876
      19
Molecule       6728 -1741.78054317   CN=COCC(C)O
C      0.22320574     0.81492241    -0.49207738
N      1.13104520    -0.04864172     0.23305657
C      0.64007202    -0.78335556     1.12634189
O      1.42972775    -1.58551543     1.87241708
C      0.77435439    -2.51892971     2.72705729
C      0.56215187    -3.87657818     2.04160976
C      1.87084923    -4.51239989     1.58612689
O     -0.18363261    -4.71979152     2.91126314
H      0.52638818     1.86022535    -0.36243525
H      0.28616250     0.59733421    -1.56442137
H     -0.83079053     0.72141259    -0.18189267
H     -0.42895640    -0.82914603     1.39145315
H      1.42236485    -2.63728725     3.60296021
H     -0.19277811    -2.12945911     3.06809853
H     -0.08720648    -3.71923656     1.17101903
H      2.52192818    -4.71156250     2.44773656
H      1.67873666    -5.45848025     1.07339191
H      2.41044948    -3.84297674     0.91139690
H      0.41986577    -5.06105087     3.58047261
      16
Molecule       6729 -1591.04712113   CC(=O)CC#CCO
C     -0.12035760     1.51571423     0.16632257
C      0.10174363     0.01518414     0.08933832
O      1.18171705    -0.49068812     0.25499436
C     -1.16306437    -0.80844928    -0.22082653
C     -0.97388801    -2.24769513    -0.19396117
C     -0.82274374    -3.43996601    -0.16168390
C     -0.60504217    -4.88008517    -0.13394818
O     -1.67375482    -5.51363280     0.56082106
H      0.83650682     2.02258461     0.29326654
H     -0.62079281     1.88424622    -0.73575863
H     -0.77366426     1.75497671     1.01346050
H     -1.94501489    -0.50814223     0.49074752
H     -1.53297913    -0.47701323    -1.20229217
H     -0.52660356    -5.25337541    -1.16826084
H      0.36314677    -5.08329455     0.35165965
H     -1.48304344    -6.45702455     0.57775262
      18
Molecule       6730 -1783.92533412   CCC#CCC(C)=O
C     -0.71623348     1.00930982    -0.29911511
C      0.67134538     0.50674680     0.14047444
C      1.34642794    -0.26970950    -0.89386779
C      1.87327941    -0.90965987    -1.76628423
C      2.50834392    -1.68835121    -2.81495777
C      1.53952657    -2.49496450    -3.70062716
C      2.20852605    -3.32159395    -4.78616716
O      0.34535653    -2.47370189    -3.54710274
H     -0.63407918     1.65695693    -1.17608877
H     -1.36568878     0.17029393    -0.56157586
H     -1.18936347     1.57729004     0.50761506
H      1.29886235     1.36154747     0.42452185
H      0.56923743    -0.10486393     1.04621794
H      3.10045159    -1.04436900    -3.48172148
H      3.23588321    -2.39752025    -2.39378022
H      2.89556790    -4.05108597    -4.34251930
H      1.44978236    -3.84264791    -5.37049314
H      2.80614069    -2.68136898    -5.44470775
      17
Molecule       6731 -1677.84172084   CCC#CCC(N)=O
C      0.53823510     1.08351495     0.43681257
C     -0.48921724     0.39211128    -0.47830337
C      0.13025861    -0.29930755    -1.60380175
C      0.67738503    -0.86531385    -2.51371846
C      1.32171833    -1.55214467    -3.62012057
C      2.52571662    -2.42005406    -3.19768335
N      2.88985594    -3.33684396    -4.14608474
O      3.12810707    -2.27594713    -2.15860836
H      1.24580018     0.35557979     0.84181522
H      1.10892816     1.83304110    -0.11798443
H      0.03306876     1.58026099     1.27073336
H     -1.07921096    -0.32352302     0.10878403
H     -1.20513395     1.13472810    -0.85409828
H      0.59640238    -2.17338223    -4.16248695
H      1.69883880    -0.82641189    -4.35476921
H      2.30294654    -3.55701312    -4.93147379
H      3.64035560    -3.96891465    -3.91972798
      15
Molecule       6732 -1485.00806102   NC(=O)CC#CCO
N     -0.19489258     1.28973424     0.41158015
C      0.10886937     0.02009803     0.00471001
O      1.24149701    -0.40162703    -0.04930637
C     -1.12107319    -0.79057528    -0.45428084
C     -0.94618385    -2.22803143    -0.33563635
C     -0.82110376    -3.41871615    -0.22768744
C     -0.63112064    -4.85814839    -0.11198177
O     -1.60297738    -5.40137943     0.77540956
H      0.55910132     1.85855460     0.76160290
H     -1.13731096     1.57692200     0.60929671
H     -2.01395662    -0.47446211     0.09984495
H     -1.30439373    -0.51399086    -1.50211508
H     -0.70787856    -5.31464532    -1.11249237
H      0.39187214    -5.05257380     0.24872449
H     -1.43033187    -6.34598313     0.84288340
      20
Molecule       6734 -1894.28040436   CC(C)CC#CCO
C     -0.10717108     1.54106580    -0.03301643
C     -0.05531976     0.00893195    -0.02342850
C      0.99038190    -0.50940394     0.96950252
C     -1.46050043    -0.56784321     0.27938593
C     -1.54787176    -2.01919669     0.16779880
C     -1.60546386    -3.21686789     0.05561510
C     -1.68463574    -4.66756463    -0.05248243
O     -1.90826382    -5.03839411    -1.40901881
H      0.87228076     1.96532706    -0.27553132
H     -0.82642307     1.91486019    -0.76961389
H     -0.40211117     1.93014304     0.94919589
H      0.22471710    -0.33475035    -1.02748608
H      1.02251526    -1.60243645     0.97389481
H      1.98889092    -0.13895540     0.71613928
H      0.76033489    -0.17456230     1.98859346
H     -1.76235573    -0.26032674     1.29098579
H     -2.19043227    -0.11291249    -0.40302964
H     -0.75023901    -5.11065195     0.32989979
H     -2.49682955    -5.03355517     0.59722721
H     -1.95642826    -5.99946418    -1.43762101
      18
Molecule       6735 -1707.19535878   CC(O)CC#CCO
C     -0.06579868     1.54602404    -0.05093668
C     -0.04287042     0.01745809    -0.08300663
O      0.94233957    -0.50877586     0.79274878
C     -1.44122082    -0.57243536     0.21187300
C     -1.49446663    -2.02558410     0.12756861
C     -1.53672931    -3.22491113     0.03880555
C     -1.56459664    -4.67873590    -0.04289702
O     -2.42034442    -5.08614639    -1.10579122
H      0.93658269     1.93893245    -0.23874049
H     -0.74670833     1.95245632    -0.80588857
H     -0.39762464     1.91055164     0.92963626
H      0.26684964    -0.32158580    -1.07770488
H      0.71227674    -0.24539455     1.69101826
H     -1.75725193    -0.24037227     1.21235987
H     -2.16529421    -0.13826894    -0.49006262
H     -0.53753013    -5.04869989    -0.19599046
H     -1.90837930    -5.08844221     0.92132400
H     -2.39998346    -6.04816829    -1.13497875
      22
Molecule       6736 -2086.92455633   CCC#CCC(C)C
C     -0.26575576     1.57092700     0.08746221
C      0.20063744     0.11584481    -0.10241754
C      0.88277558    -0.42405571     1.07017134
C      1.44613669    -0.83796320     2.05207562
C      2.11514734    -1.36903290     3.23541404
C      2.04709052    -2.91159489     3.36052454
C      2.74507543    -3.60198957     2.18385648
C      2.63958859    -3.35764567     4.70219061
H      0.58417628     2.22687351     0.29462675
H     -0.76921515     1.93245786    -0.81434972
H     -0.96273303     1.64896331     0.92638904
H     -0.66454599    -0.51482947    -0.34520863
H      0.86665059     0.05761196    -0.97323704
H      3.17083287    -1.06114647     3.23354903
H      1.67291342    -0.91936236     4.13445894
H      0.98555715    -3.19075790     3.34067151
H      2.64797868    -4.69030681     2.25381275
H      2.31908493    -3.28060042     1.22949056
H      3.81593194    -3.36400038     2.17168298
H      2.11573242    -2.89699700     5.54664993
H      2.57408127    -4.44410120     4.81900679
H      3.69839672    -3.08056022     4.77486111
      20
Molecule       6737 -1900.92447462   CCC#CCC(C)O
C     -0.10293382     1.19725710    -0.19603075
C      1.23326791     0.47857898     0.06595301
C      1.28360795    -0.18210113     1.36680998
C      1.30192294    -0.70696148     2.45163274
C      1.32055566    -1.38115939     3.74394361
C      1.31860556    -2.92608858     3.64528349
C      2.56468689    -3.47595750     2.95664542
O      1.13604304    -3.49219789     4.93708388
H     -0.28475636     1.96611318     0.55981103
H     -0.09338043     1.67579807    -1.17999158
H     -0.93660150     0.49052229    -0.16406518
H      1.41111835    -0.26073998    -0.72583790
H      2.05717586     1.20019830    -0.00885933
H      2.20528567    -1.06878155     4.31863661
H      0.44736435    -1.08837932     4.33874142
H      0.42920431    -3.22640296     3.08042601
H      2.51738760    -4.56669987     2.90028683
H      2.66343353    -3.07079900     1.94613414
H      3.46788425    -3.19952510     3.51688336
H      1.95397095    -3.36561454     5.43083221
      18
Molecule       6738 -1713.30604599   CCN=CNC(C)=O
C      0.08408171     1.31067983     0.21957412
C      0.09028312    -0.19369704     0.50332275
N      0.65328066    -1.09219949    -0.49326937
C      1.12540932    -0.63017998    -1.57203338
N      1.66236408    -1.49378637    -2.52036928
C      2.19923553    -1.07672450    -3.72519856
C      2.72173655    -2.20702481    -4.59358950
O      2.24163239     0.09247231    -4.04661135
H      1.09691494     1.70533535     0.08651978
H     -0.49590077     1.55496870    -0.67665436
H     -0.36993884     1.83958871     1.06285302
H      0.62789446    -0.38498424     1.44206374
H     -0.93752937    -0.53308015     0.69120122
H      1.17671307     0.41229794    -1.88694214
H      1.64277264    -2.47523793    -2.28369609
H      3.50423959    -2.76884074    -4.07270966
H      1.91860178    -2.90864638    -4.84272251
H      3.12944585    -1.78417550    -5.51081957
      17
Molecule       6739 -1602.86124190   CCN=CNC(N)=O
C     -0.20132785     1.31725969    -0.00855949
C     -0.51114951    -0.17497046    -0.15563296
N      0.05750211    -1.10588612     0.80717432
C      0.79451446    -0.68090143     1.74343194
N      1.33142146    -1.57132121     2.66286312
C      2.19320939    -1.17553516     3.67683532
N      2.63463459    -2.22131994     4.46537213
O      2.55400957    -0.02625855     3.83057255
H      0.87225524     1.52046109    -0.08224037
H     -0.70033958     1.87504396    -0.80667015
H     -0.55685967     1.71584167     0.94756869
H     -1.59966667    -0.32304430    -0.13765041
H     -0.19538988    -0.51443080    -1.15168405
H      1.08839902     0.34876210     1.94914039
H      1.13118929    -2.54674578     2.49808406
H      2.05090752    -3.03616977     4.57355320
H      3.09939104    -1.91618818     5.30632255
      17
Molecule       6740 -1643.65374995   CCN=COC(C)=O
C      0.49244526     1.04423094     0.41544127
C     -0.31652016     0.00349798    -0.36328131
N      0.39340087    -0.97447399    -1.17480788
C      1.64433479    -0.95700441    -1.22886554
O      2.26514807    -1.90756851    -2.01389258
C      3.63558255    -1.89276121    -2.07654556
C      4.11317553    -2.99987907    -2.97751534
O      4.32706997    -1.10461897    -1.49111643
H      1.16680480     0.57752194     1.14107603
H      1.09139987     1.67606781    -0.24875698
H     -0.18951492     1.69695359     0.96836330
H     -0.94651595    -0.56781232     0.33084355
H     -1.02061748     0.51170054    -1.03490347
H      2.34605480    -0.28624810    -0.73675581
H      5.20106994    -2.98580651    -3.02565228
H      3.76403907    -3.96438333    -2.59797021
H      3.68887389    -2.87402905    -3.97768921
      16
Molecule       6741 -1535.24207654   CCN=COC(N)=O
C      0.52682636     1.03611018     0.43290302
C     -0.30032113     0.11041708    -0.46357009
N      0.38982267    -0.88079118    -1.27598696
C      1.63865774    -0.96647141    -1.23413889
O      2.24337380    -1.92099330    -2.01983510
C      3.61811538    -1.99146483    -1.96797060
N      4.02932226    -3.00123381    -2.77345655
O      4.32608361    -1.27915804    -1.30039315
H      1.10183924     0.47597266     1.17769804
H      1.22607184     1.64773565    -0.14683548
H     -0.14105596     1.71527959     0.97112113
H     -1.02741597    -0.43911428     0.14853308
H     -0.90563624     0.71291639    -1.15344496
H      2.35283706    -0.38513630    -0.65344003
H      3.37516084    -3.46259703    -3.38067583
H      5.01593493    -3.10330254    -2.93024359
      17
Molecule       6743 -1624.21476162   COC=NCC(C)=O
C      0.25310676     1.09073530     0.28159237
O     -0.18409376    -0.21240143    -0.08737493
C      0.57746906    -0.84317501    -0.99761453
N      0.28646395    -2.01483474    -1.36203330
C      1.17961834    -2.65056098    -2.29594075
C      2.53502814    -3.05015694    -1.68306892
C      3.24241325    -4.20793183    -2.35912776
O      3.00707538    -2.45548033    -0.74507284
H      1.23257643     1.05804229     0.77278158
H      0.30463319     1.75880214    -0.58686952
H     -0.48757132     1.47540791     0.98347423
H      1.42020059    -0.24786279    -1.37584886
H      0.69813255    -3.54038389    -2.71514841
H      1.43924175    -2.01284243    -3.16146844
H      3.20056347    -4.11194466    -3.44957128
H      4.27881774    -4.26408839    -2.02442588
H      2.72934793    -5.14247157    -2.10235172
      16
Molecule       6744 -1518.90926008   COC=NCC(N)=O
C      0.14299532     1.04093314    -0.35886863
O      0.04505482    -0.28147477     0.15824585
C     -1.14534282    -0.88154095    -0.01178867
N     -1.32372855    -2.05962714     0.40351100
C     -2.61245918    -2.65002604     0.12120271
C     -2.72044805    -3.08586909    -1.35349146
N     -3.28915763    -4.30851445    -1.55277162
O     -2.37658767    -2.35882237    -2.26304828
H      1.15147089     1.38625028    -0.12851269
H     -0.00433946     1.05604579    -1.44498715
H     -0.58291799     1.71280119     0.11517492
H     -1.90127920    -0.26669496    -0.51760303
H     -2.77007848    -3.50008203     0.79259126
H     -3.45294557    -1.95481296     0.28285073
H     -3.40541910    -4.96396041    -0.80002071
H     -3.34377298    -4.65387504    -2.49779585
      21
Molecule       6745 -1930.67971862   CCN=COC(C)C
C      0.27637815     0.82244163    -0.87910575
C     -0.34207071     0.27753049     0.41324748
N     -1.47442761    -0.62853880     0.32704555
C     -1.93207754    -0.98134777    -0.78902372
O     -2.95720632    -1.85793499    -0.85521378
C     -3.54250738    -2.07932536    -2.14894150
C     -4.10612712    -3.49423108    -2.13491571
C     -4.60345029    -1.01731821    -2.43134444
H      1.10964090     1.48774626    -0.63339869
H      0.66887125     0.02155123    -1.51508990
H     -0.44611546     1.39981668    -1.46626483
H      0.43587491    -0.23658348     0.99395924
H     -0.65559241     1.12070060     1.04351238
H     -1.56386092    -0.65844421    -1.77226109
H     -2.74836701    -2.01284327    -2.90757802
H     -4.87541214    -3.58886419    -1.36261000
H     -4.55516634    -3.73565643    -3.10278145
H     -3.31733180    -4.22059908    -1.92356101
H     -5.06271208    -1.18340463    -3.41090227
H     -5.38664555    -1.05335077    -1.66799984
H     -4.16659803    -0.01413376    -2.42505336
      21
Molecule       6746 -1926.95105736   COC=NCC(C)C
C     -0.02315611     1.43940411     0.07536526
O      0.06585101     0.02697470    -0.06012727
C     -1.10765119    -0.63608597    -0.02299801
N     -1.14756020    -1.88256739    -0.18304367
C     -2.44121310    -2.53399145    -0.11113308
C     -2.73095712    -3.37160699    -1.37007855
C     -4.00304084    -4.20441428    -1.17192184
C     -2.82552408    -2.49320382    -2.62239187
H      1.00161616     1.81240438     0.08842642
H     -0.55819923     1.89174560    -0.76873709
H     -0.51959772     1.72469321     1.01114024
H     -1.98629579     0.00280191     0.16378374
H     -2.43225568    -3.20656924     0.75706973
H     -3.26799986    -1.81575410     0.04719712
H     -1.88128354    -4.05510514    -1.49555019
H     -4.87837926    -3.56030962    -1.02302876
H     -4.20214709    -4.83231952    -2.04621018
H     -3.92118051    -4.86134973    -0.29922679
H     -2.99044671    -3.10089639    -3.51813073
H     -3.66224156    -1.78710902    -2.54294200
H     -1.90860306    -1.91606859    -2.76884989
      19
Molecule       6747 -1738.91219738   COC=NCC(C)O
C     -0.48960634     1.01467957     0.06916418
O      0.60977491     0.11409160     0.07553639
C      0.60256167    -0.79757926     1.07443993
N      1.56326554    -1.60478888     1.17501377
C      1.58779065    -2.62020546     2.21002138
C      0.31640813    -2.91725944     3.02085773
C      0.49968249    -4.14555972     3.91397193
O     -0.11774809    -1.78994188     3.78688088
H     -0.49813415     1.64868758     0.96445346
H     -0.36638086     1.64549032    -0.81224943
H     -1.44729974     0.48405291    -0.00232895
H     -0.26750900    -0.73835952     1.73652530
H      1.90982262    -3.55678012     1.73499944
H      2.39826013    -2.36817188     2.91389020
H     -0.51009415    -3.10337075     2.32340222
H      1.34653463    -4.00880795     4.59803945
H     -0.39906284    -4.30843725     4.51425069
H      0.69115319    -5.04535103     3.32089050
H      0.61179258    -1.52876492     4.36018706
      16
Molecule       6748 -1595.41897960   CC(=O)C#CCCO
C     -0.07143034     1.50170721     0.01137076
C      0.06134120    -0.00815026     0.00156255
O      1.13394052    -0.57471680    -0.01199737
C     -1.18892792    -0.74360766     0.00945132
C     -2.23231505    -1.35164679     0.01612552
C     -3.46477222    -2.12220853     0.02380102
C     -3.22222632    -3.63645942     0.01338891
O     -4.49892408    -4.24851876     0.02235528
H      0.92032094     1.95620381     0.00439485
H     -0.64379028     1.83421085    -0.86135246
H     -0.62685882     1.82427097     0.89864289
H     -4.06164139    -1.86721854     0.90823757
H     -4.07838953    -1.85783140    -0.84630254
H     -2.64253143    -3.90680212    -0.88121368
H     -2.62553696    -3.91626627     0.89379881
H     -4.37824311    -5.20238765     0.01579737
      18
Molecule       6749 -1784.73858640   CCCC#CC(C)=O
C     -0.01686346     1.56856777     0.00626045
C     -0.00084869     0.03907641     0.00595667
C      0.70799365    -0.53543002    -1.23803291
C      0.74045223    -1.99035642    -1.26871271
C      0.74778128    -3.19826484    -1.25943633
C      0.76019776    -4.64829887    -1.25471520
C      1.43852676    -5.29693635    -2.44561869
O      0.25938067    -5.28948934    -0.35474943
H      0.99958836     1.97769291    -0.00252960
H     -0.54000559     1.96173977    -0.87258795
H     -0.52322734     1.95553643     0.89519124
H      0.50308061    -0.33549671     0.90337386
H     -1.02359265    -0.35130044     0.04075284
H      0.21275673    -0.16932056    -2.14783536
H      1.73698995    -0.15352971    -1.28659145
H      2.48148429    -4.96824425    -2.50891555
H      1.39344173    -6.38249599    -2.34638357
H      0.94854233    -4.98358696    -3.37379972
      17
Molecule       6750 -1678.62046009   CCCC#CC(N)=O
C     -0.02533469     1.55965027    -0.00286693
C     -0.00078084     0.03028263     0.00279692
C      0.74005092    -0.53581951     1.23212396
C      0.77819151    -1.99142300     1.26222225
C      0.79210037    -3.19740861     1.25767626
C      0.77767465    -4.65082094     1.19067117
N      1.37328379    -5.25739260     2.26066542
O      0.27263369    -5.26742624     0.27200826
H      0.98876795     1.97441865    -0.01932729
H     -0.55444118     1.94030005    -0.88126459
H     -0.53009858     1.95337966     0.88645351
H     -1.02190185    -0.36569347    -0.00687953
H      0.48396063    -0.34493665    -0.90484435
H      1.76758698    -0.14777468     1.25321810
H      0.26292268    -0.16824118     2.15083406
H      1.84876233    -4.72545509     2.96801855
H      1.45279795    -6.26101382     2.25425176
      16
Molecule       6752 -1586.16823500   COCC#CC(C)=O
C     -0.01047984     1.40243116    -0.03152204
O      0.04147378    -0.00381827     0.06572223
C      0.54136274    -0.59806760    -1.11072854
C      0.58024309    -2.04593756    -0.97331619
C      0.62135458    -3.24849122    -0.88105909
C      0.67039199    -4.69481639    -0.76900454
C      1.19791498    -5.42133500    -1.98998575
O      0.31129309    -5.26709539     0.23731627
H      0.98748573     1.83774546    -0.19817346
H     -0.67104777     1.73145048    -0.84920337
H     -0.40608205     1.77409391     0.91561279
H     -0.08486481    -0.33381917    -1.98182837
H      1.55769486    -0.22847163    -1.33714889
H      2.21428482    -5.08339037    -2.21943922
H      1.19432226    -6.49621518    -1.80366031
H      0.57854436    -5.18944644    -2.86317411
      15
Molecule       6753 -1479.89574137   COCC#CC(N)=O
C      0.00494270     1.39852900     0.02157419
O     -0.00844747    -0.01047133    -0.03343829
C      0.63942451    -0.59016960     1.07673113
C      0.60184886    -2.04281654     0.98205873
C      0.58410202    -3.24632967     0.92812411
C      0.52597198    -4.69588267     0.79772803
N      1.14028781    -5.36456025     1.81784041
O     -0.02839627    -5.25098213    -0.13006015
H      1.03152916     1.79798763     0.02413478
H     -0.51352003     1.75857700    -0.86914400
H     -0.51445960     1.77783338     0.91586721
H      1.69053934    -0.25512727     1.13575607
H      0.15898572    -0.27391409     2.01997586
H      1.65349117    -4.87978427     2.53280745
H      1.18761994    -6.36894525     1.76577367
      15
Molecule       6754 -1489.36297673   NC(=O)C#CCCO
N     -0.05390216     1.34108327     0.02993534
C      0.05526446    -0.01979460     0.00608662
O      1.12177317    -0.60400770    -0.01422488
C     -1.22523337    -0.71169667     0.01419937
C     -2.25733815    -1.33502903     0.01866227
C     -3.48083492    -2.12141719     0.02378795
C     -3.21278294    -3.63153680     0.01334175
O     -4.47876324    -4.26626012     0.01925848
H      0.79019105     1.88842904    -0.00632495
H     -0.94753208     1.79937484     0.00495141
H     -4.08308552    -1.87841675     0.90776069
H     -4.09653767    -1.86878769    -0.84815233
H     -2.62663258    -3.89176791    -0.88000284
H     -2.61337409    -3.90167251     0.89486262
H     -4.34040977    -5.21769792     0.01354790
      20
Molecule       6756 -1897.45309224   CC(C)C#CCCO
C     -0.01331685     1.53795693    -0.05571288
C     -0.00864199    -0.00006707     0.05213905
C      0.77749285    -0.47096121     1.29180990
C     -1.37292809    -0.53090663     0.05771940
C     -2.50344552    -0.94774170     0.07934006
C     -3.85835728    -1.48555979     0.09528994
C     -3.88655418    -3.01255354    -0.03135758
O     -5.24835020    -3.40643733    -0.00343716
H      1.01207684     1.91895034    -0.10232152
H     -0.54655143     1.86776985    -0.95113476
H     -0.50588451     1.98290149     0.81447330
H      0.50362548    -0.39440391    -0.83703028
H      0.31354120    -0.09252642     2.20800875
H      0.80170315    -1.56230698     1.35119090
H      1.80803277    -0.10326082     1.25147173
H     -4.37294148    -1.20778696     1.02345925
H     -4.45139986    -1.06124722    -0.72430166
H     -3.39520767    -3.30996195    -0.96981253
H     -3.31610139    -3.45799620     0.79736433
H     -5.28730161    -4.36367481    -0.08315412
      18
Molecule       6757 -1709.74618477   CC(O)C#CCCO
C      0.00717577     1.53940841    -0.07505057
C      0.00358725     0.01300849     0.09381519
O      0.72055211    -0.38435825     1.26228091
C     -1.36006124    -0.52719748     0.08115664
C     -2.49092193    -0.94294235     0.11231313
C     -3.84265637    -1.48620245     0.13338119
C     -3.86968768    -3.00958572    -0.03481965
O     -5.23050740    -3.40337177     0.00405937
H      1.03705657     1.90539282    -0.05407307
H     -0.45740968     1.82809926    -1.02240810
H     -0.55292406     2.01481919     0.73669351
H      0.57018464    -0.43115234    -0.73385704
H      0.17432743    -0.15640921     2.02276808
H     -4.34372255    -1.23287045     1.07570597
H     -4.44615659    -1.03834658    -0.66562189
H     -3.39273377    -3.27969561    -0.98862521
H     -3.28554690    -3.47632825     0.77212099
H     -5.27222958    -4.35783541    -0.10330740
      22
Molecule       6758 -2086.59009378   CCCC#CC(C)C
C      0.00443030     1.58443845     0.00821063
C      0.00853440     0.05482189    -0.01841374
C     -1.41357077    -0.53867821     0.04855089
C     -1.43234868    -1.99770878     0.02267427
C     -1.41430850    -3.20281325     0.00566661
C     -1.41445361    -4.66622270    -0.03548410
C     -2.85228068    -5.22231586    -0.01670290
C     -0.62970959    -5.18872182    -1.25528198
H      1.02180688     1.98411011    -0.04128116
H     -0.55612773     1.99537041    -0.83905011
H     -0.45826352     1.96506897     0.92578804
H      0.49903579    -0.30555822    -0.92961539
H      0.59427933    -0.33593299     0.82119088
H     -1.91124550    -0.17880367     0.95968748
H     -2.00664034    -0.14665593    -0.78923440
H     -0.90531187    -5.03027806     0.86834454
H     -2.83721239    -6.31711650    -0.00538793
H     -3.39682798    -4.87426179     0.86496439
H     -3.40258992    -4.89557960    -0.90460567
H      0.39759550    -4.81494285    -1.25136963
H     -0.60042613    -6.28329729    -1.24940355
H     -1.10454190    -4.86308589    -2.18612642
      20
Molecule       6759 -1898.92146440   CCCC#CC(C)O
C     -0.00863514     1.57585788     0.13244703
C     -0.00616894     0.04648198     0.16661884
C     -1.36495688    -0.55122265    -0.25280720
C     -1.38636560    -2.00962758    -0.23418287
C     -1.36431511    -3.21456767    -0.20360852
C     -1.38210082    -4.68093730    -0.21326558
C     -2.73885508    -5.23344206     0.24782966
O     -1.01218282    -5.20771579    -1.48776517
H      0.96274286     1.97898660     0.43381293
H     -0.22682675     1.95075710    -0.87384281
H     -0.76481857     1.98808903     0.80999623
H      0.77194621    -0.34577143    -0.49740381
H      0.24030052    -0.30870098     1.17338452
H     -2.15195139    -0.16384270     0.40863865
H     -1.62109186    -0.19579373    -1.26034228
H     -0.60517877    -5.05119627     0.46704976
H     -3.53854665    -4.88094788    -0.41167257
H     -2.71580519    -6.32609128     0.22054984
H     -2.96831847    -4.90446037     1.26563281
H     -1.56004958    -4.76736055    -2.14689718
      20
Molecule       6760 -1889.20448027   COCC#CC(C)C
C      0.47047533     1.39461248     0.01841101
O      0.62096393    -0.00494174     0.03633658
C      0.12363909    -0.60641142    -1.14521871
C      0.29685494    -2.05140691    -1.08833177
C      0.42403846    -3.24860165    -1.06455194
C      0.60327712    -4.69989494    -1.01688439
C      1.72884788    -5.15576593    -1.96634722
C      0.86166447    -5.17218021     0.42814526
H      1.01831284     1.85635523    -0.81908564
H     -0.58746826     1.69338786    -0.06040555
H      0.87583315     1.77595612     0.95829413
H     -0.94525667    -0.36065400    -1.27673223
H      0.64692038    -0.19940336    -2.02880561
H     -0.33256625    -5.16487498    -1.35791095
H      1.52959184    -4.84013806    -2.99386280
H      2.68759281    -4.72628500    -1.65986198
H      1.81986176    -6.24667871    -1.95085161
H      0.04702642    -4.87164357     1.09189052
H      0.95150160    -6.26277359     0.45881755
H      1.78955637    -4.73906450     0.81381129
      18
Molecule       6761 -1701.13361731   COCC#CC(C)O
C      0.07415360     1.40240384    -0.00767840
O      0.11837716    -0.00194848    -0.10843495
C      0.46255599    -0.61091926     1.12029683
C      0.49753511    -2.05961940     0.97495439
C      0.53744816    -3.25829052     0.86500363
C      0.56081983    -4.72122925     0.77085346
C      1.46122269    -5.33779565     1.85198999
O     -0.75105704    -5.27947358     0.80195271
H      1.04935370     1.82384293     0.28497551
H     -0.19648200     1.78801065    -0.99289643
H     -0.67722021     1.73779658     0.72530980
H      1.44678670    -0.24867558     1.46699129
H     -0.26413475    -0.33279355     1.90431695
H      0.95285407    -5.00298844    -0.21399935
H      1.09996518    -5.06910280     2.84995504
H      1.44911864    -6.42641840     1.75502880
H      2.49020240    -4.97970868     1.75431250
H     -1.20265191    -4.91037754     1.56897120
      21
Molecule       6762 -1931.73456204   CCOC=NC(C)C
C     -0.05006669     1.48784981     0.01062489
C     -0.04781852    -0.02938452     0.00209119
O     -1.40855832    -0.46978738     0.01332162
C     -1.59576306    -1.80410921     0.00829868
N     -2.75376466    -2.29459623     0.01637324
C     -2.87387996    -3.74668693     0.00954440
C     -3.60596746    -4.19374228     1.28061705
C     -3.62991872    -4.17988356    -1.25227672
H      0.97663310     1.86522928     0.00237556
H     -0.57184907     1.87596370    -0.86818350
H     -0.55396380     1.86603394     0.90407884
H      0.45985818    -0.41393465    -0.89325875
H      0.47773973    -0.42390383     0.88266426
H     -0.66542860    -2.39520061    -0.00381888
H     -1.87705543    -4.22586241    -0.00249648
H     -4.59537213    -3.72867511     1.33051248
H     -3.73020461    -5.28149860     1.29395427
H     -3.04926429    -3.89897612     2.17513356
H     -3.75450123    -5.26744186    -1.27518465
H     -4.62004206    -3.71440062    -1.27835782
H     -3.09020079    -3.87527388    -2.15387615
      20
Molecule       6763 -1873.69934880   CC(=O)CCCCO
C     -0.08666833     1.52812314     0.01091880
C      0.07866233     0.01718444     0.00230185
O      1.17033380    -0.50419699    -0.01166996
C     -1.20728608    -0.80099441     0.00991656
C     -0.98005483    -2.31186380    -0.00068242
C     -2.28802859    -3.10724750     0.00733877
C     -2.06176959    -4.61307945    -0.00325005
O     -3.33194820    -5.24744570     0.00531664
H      0.89248715     2.00817314     0.00403545
H     -0.66374289     1.85413427    -0.86177272
H     -0.64742035     1.84590798     0.89716613
H     -1.79595767    -0.49755617     0.88794303
H     -1.81256898    -0.48783222    -0.85328380
H     -0.38168765    -2.57502534    -0.88062792
H     -0.36506930    -2.58475543     0.86472020
H     -2.88413540    -2.85336319     0.89307684
H     -2.90089509    -2.84352092    -0.86396869
H     -1.48064182    -4.89446021    -0.89703088
H     -1.46372104    -4.90438879     0.87606871
H     -3.19296625    -6.19882532    -0.00114208
      18
Molecule       6764 -1681.46621553   CC(=O)COCCO
C      0.23275282     0.66282789    -0.50651944
C     -0.08774872    -0.56752727     0.30318763
O      0.77579295    -1.32127271     0.70644391
C     -1.57772545    -0.87213141     0.52555985
O     -2.01561978    -1.63170344    -0.59402594
C     -2.35166820    -2.99294137    -0.33436151
C     -1.16633023    -3.91389520    -0.04157088
O     -0.60385116    -3.72203330     1.23895927
H      1.30312493     0.72941233    -0.70214516
H     -0.32618259     0.62719700    -1.44859314
H     -0.10628077     1.55831094     0.02787198
H     -1.70031444    -1.41896840     1.46450446
H     -2.16145178     0.05681618     0.55941842
H     -3.06501103    -3.05152210     0.50085761
H     -2.85674182    -3.33254468    -1.24571750
H     -1.53677318    -4.94687973    -0.08253952
H     -0.41818876    -3.80220528    -0.84045099
H      0.02606542    -2.98524010     1.18326027
      19
Molecule       6765 -1766.33561620   CC(=O)NCCCO
C     -0.16827075     1.44571345    -0.12690428
C     -0.23064056    -0.07409071    -0.08235839
O     -0.95779173    -0.66767920     0.69376069
N      0.58074234    -0.71273553    -0.97884244
C      0.60112869    -2.15699410    -1.12956944
C      0.03823029    -2.62059058    -2.47703487
C      0.06235106    -4.13632920    -2.62584787
O     -0.42753206    -4.45235729    -3.91959593
H      0.65006242     1.83607337    -0.73797628
H     -1.11455673     1.82609852    -0.52319244
H     -0.06669780     1.82125472     0.89352981
H      1.12898660    -0.15841619    -1.61549067
H      1.62862772    -2.52409103    -1.00355631
H      0.00381148    -2.54981488    -0.30301614
H     -0.99200078    -2.26539085    -2.58634147
H      0.61625641    -2.18333843    -3.30124528
H      1.09133532    -4.50900197    -2.48759301
H     -0.55714872    -4.59584491    -1.83888741
H     -0.45215570    -5.40966819    -4.00625898
      18
Molecule       6766 -1701.76300931   CC(=O)OCCCO
C     -0.19489492     1.43909254     0.01170188
C      0.05880394    -0.04949762     0.00111566
O      1.14121362    -0.57892705    -0.01205246
O     -1.10649358    -0.73109619     0.00845404
C     -0.99089592    -2.16533863    -0.00042740
C     -2.39824474    -2.73797022     0.01023528
C     -2.39703101    -4.26198984     0.00196914
O     -3.74907765    -4.69004449     0.01259912
H      0.75668138     1.96903451     0.00513846
H     -0.78829811     1.72494547    -0.86139263
H     -0.77075893     1.71536276     0.89950808
H     -0.42925044    -2.47262303    -0.88938206
H     -0.41198917    -2.48215527     0.87398529
H     -2.93449055    -2.38648034     0.89808372
H     -2.95170021    -2.37697328    -0.86312127
H     -1.86768577    -4.63106602    -0.89192140
H     -1.85068427    -4.64067981     0.88148524
H     -3.76038363    -5.65151311     0.00825361
      22
Molecule       6767 -2063.02460318   CCCCCC(C)=O
C      0.00070111     1.59926746     0.08006730
C      0.00307655     0.07249685    -0.03271903
C     -1.39803482    -0.54210567     0.05687844
C     -1.39654840    -2.06961887    -0.05588129
C     -2.79536625    -2.67802995     0.03396935
C     -2.82036771    -4.19795776    -0.07576544
C     -4.18864474    -4.85480700     0.00848672
O     -1.81046676    -4.84800538    -0.22162142
H      1.01406272     2.00728214     0.01257569
H     -0.59507792     2.05477437    -0.71898236
H     -0.42617520     1.92545033     1.03521182
H      0.46713548    -0.22521135    -0.98220758
H      0.63468534    -0.35349650     0.75791996
H     -1.86377245    -0.24364608     1.00713791
H     -2.03142760    -0.11528046    -0.73408080
H     -0.93457296    -2.37516654    -1.00178641
H     -0.76774728    -2.50286421     0.73052638
H     -3.28568842    -2.40031068     0.97865993
H     -3.45210119    -2.27287052    -0.74995708
H     -4.84333751    -4.47857940    -0.78570359
H     -4.08671733    -5.93683969    -0.08220606
H     -4.67296027    -4.60902316     0.96031064
      21
Molecule       6768 -1957.46621533   CCCCCC(N)=O
C      0.01531495     1.58966921     0.00173306
C     -0.00500407     0.06066939    -0.07242991
C     -1.41291879    -0.53182487     0.05231004
C     -1.43145104    -2.06132337    -0.01503805
C     -2.83807540    -2.65142838     0.10575231
C     -2.82785735    -4.17694736     0.19604068
N     -3.97555541    -4.78446446    -0.23280190
O     -1.88146135    -4.81075238     0.62079633
H      1.03307706     1.98156289    -0.09083988
H     -0.58611039     2.03353914    -0.79970589
H     -0.39260000     1.94556721     0.95453870
H      0.44149833    -0.26691743    -1.02057540
H      0.63149514    -0.35468430     0.71977951
H     -1.86176273    -0.20234039     1.00045704
H     -2.05096413    -0.11746064    -0.74165176
H     -0.98036440    -2.39572944    -0.95787663
H     -0.81139858    -2.48737320     0.78019975
H     -3.32066835    -2.27751529     1.02016766
H     -3.47342168    -2.32683212    -0.72783013
H     -4.79072095    -4.26011566    -0.49727741
H     -4.06554627    -5.77770958    -0.09338235
      21
Molecule       6769 -1956.10326476   CCCCNC(C)=O
C     -0.09604211     1.42790549     0.41849692
C     -0.04947314    -0.01248558    -0.09806417
C     -1.41987681    -0.69752347    -0.08983766
C     -1.36258113    -2.13807098    -0.61180090
N     -2.65779928    -2.79687774    -0.62197971
C     -3.00027233    -3.76861236     0.27613192
C     -4.42283558    -4.29464930     0.14782288
O     -2.23115660    -4.19259187     1.12034158
H      0.89585429     1.88998582     0.40170899
H     -0.76223036     2.04708086    -0.19267642
H     -0.46392982     1.46608613     1.44966731
H      0.35627130    -0.02334401    -1.11862135
H      0.64982552    -0.59890312     0.51191740
H     -1.82699987    -0.70848298     0.92881489
H     -2.12469459    -0.11432998    -0.69968035
H     -0.94105827    -2.15309129    -1.62547839
H     -0.71954794    -2.74862977     0.02663804
H     -3.35834100    -2.46440166    -1.26354743
H     -4.97245766    -3.88447452    -0.70373967
H     -4.38626064    -5.38309366     0.05886434
H     -4.96834482    -4.06118318     1.06652860
      20
Molecule       6770 -1844.61114736   CCCCNC(N)=O
C     -0.26781489     1.51044151    -0.13151653
C      0.09464576     0.03145162     0.02625204
C      0.75881077    -0.56008813    -1.22114688
C      1.12332682    -2.03742985    -1.05108279
N      1.76332888    -2.59178797    -2.23257788
C      1.35596997    -3.78723418    -2.77788951
N      2.18059030    -4.24192425    -3.80683610
O      0.38443618    -4.41337875    -2.39613959
H      0.62210563     2.11701247    -0.33386966
H     -0.96492675     1.66022084    -0.96332552
H     -0.74020620     1.90456991     0.77357236
H      0.76428713    -0.09196260     0.88790925
H     -0.80926606    -0.54550110     0.26117835
H      0.09253675    -0.45744148    -2.08677633
H      1.66410695     0.01686375    -1.45974104
H      1.77007460    -2.16200404    -0.16989454
H      0.22942632    -2.64211974    -0.88137824
H      2.69490573    -2.27362575    -2.44699983
H      2.61780219    -3.54256999    -4.38928080
H      1.74434242    -4.98416845    -4.33334803
      20
Molecule       6771 -1891.73271592   CCCCOC(C)=O
C     -0.07615518     1.55239674     0.10327496
C     -0.04144767     0.02660357    -0.01709034
C     -1.43514367    -0.60706661     0.05732986
C     -1.38631168    -2.12113741    -0.06338563
O     -2.73740095    -2.61423137     0.01807912
C     -2.88169244    -3.95259250    -0.07206899
C     -4.33846830    -4.33956674     0.02696240
O     -1.96020647    -4.71660885    -0.21224340
H      0.92997255     1.97883203     0.04716592
H     -0.67321845     1.99902779    -0.69935725
H     -0.51813088     1.86408038     1.05600426
H      0.43713377    -0.25566834    -0.96396979
H      0.59103325    -0.38958090     0.77792964
H     -1.91782575    -0.33969912     1.00552810
H     -2.07209247    -0.20546475    -0.74051691
H     -0.94662593    -2.44007683    -1.01463225
H     -0.79185350    -2.57474909     0.73709693
H     -4.90997173    -3.85820745    -0.77169647
H     -4.43217305    -5.42212563    -0.04863310
H     -4.75499242    -3.99377026     0.97728626
      19
Molecule       6772 -1782.00892021   CCCCOC(N)=O
C      0.01234532     1.55437442    -0.03302726
C      0.02964751     0.02356016    -0.02839926
C      0.71002199    -0.56685489    -1.26839561
C      0.72024437    -2.08661678    -1.25068794
O      1.37586157    -2.53358951    -2.44903695
C      1.46464619    -3.87829559    -2.58874316
N      2.05388845    -4.18304934    -3.78575619
O      1.05426300    -4.68500529    -1.78754885
H      1.02903137     1.96145426    -0.06330098
H     -0.52419751     1.94125891    -0.90633747
H     -0.47836198     1.94954594     0.86162880
H      0.54235820    -0.33453705     0.87390156
H     -0.99892989    -0.35443207     0.03740441
H      0.19756026    -0.22379816    -2.17575364
H      1.74292603    -0.20322926    -1.33724530
H      1.25611320    -2.47794455    -0.37913278
H     -0.29447065    -2.49794722    -1.22096714
H      2.56307528    -3.46284570    -4.26924599
H      2.36709099    -5.13236652    -3.89287386
      20
Molecule       6774 -1869.01938318   CCCOCC(C)=O
C     -0.01597298     1.30577366    -0.13231319
C     -0.27611943    -0.20257383    -0.18353949
C     -1.76674296    -0.51888984    -0.32391510
O     -2.05003349    -1.89832859    -0.49240288
C     -1.95418631    -2.67226410     0.67743347
C     -2.50381913    -4.08320575     0.45246096
C     -3.17802752    -4.36725021    -0.86966447
O     -2.39026269    -4.90489361     1.33143713
H      1.05207934     1.51908761    -0.03374051
H     -0.37159830     1.80144723    -1.04240185
H     -0.52664024     1.77053253     0.71839638
H      0.25355264    -0.65207612    -1.03163063
H      0.12244734    -0.67399171     0.72255422
H     -2.32192480    -0.12361096     0.54347627
H     -2.16468171    -0.02814579    -1.21928899
H     -0.91973006    -2.77584695     1.03671458
H     -2.53388483    -2.22286174     1.50243402
H     -2.47764671    -4.18836892    -1.69163972
H     -3.53254382    -5.39823191    -0.88446764
H     -4.00944445    -3.67208668    -1.02540671
      19
Molecule       6775 -1761.86021867   CCCOCC(N)=O
C     -0.00567153     1.49406721     0.04951960
C      0.09771491    -0.03198159    -0.00295602
C      0.70347057    -0.52810461    -1.30812099
O      0.75736999    -1.93988885    -1.27269876
C      1.28487097    -2.50051378    -2.43511648
C      1.17622770    -4.02819916    -2.35298350
N      2.00715101    -4.67786185    -3.22805752
O      0.39037580    -4.60355953    -1.63636242
H      0.97893797     1.96594134    -0.04342736
H     -0.63562786     1.88068542    -0.75934990
H     -0.44281056     1.82479013     0.99586817
H      0.71065325    -0.40190650     0.82663947
H     -0.89202921    -0.48706529     0.11363191
H      0.09713044    -0.19161580    -2.16774467
H      1.71555561    -0.10745787    -1.44692894
H      0.72977166    -2.17203507    -3.33273414
H      2.33752974    -2.20013916    -2.58912282
H      2.79071430    -4.21440115    -3.65516196
H      2.02152227    -5.68436507    -3.18788817
      20
Molecule       6777 -1872.40416926   CCOCCC(C)=O
C     -0.12794379     1.53501058    -0.02158242
C     -0.02933256     0.01915020     0.00649774
O     -1.33614262    -0.51852796    -0.00885438
C     -1.35506735    -1.92923669     0.01551225
C     -2.80883181    -2.37650720    -0.00301507
C     -2.97316413    -3.88757027     0.02058812
C     -4.39895785    -4.40983562     0.00324616
O     -2.01948098    -4.63301038     0.05165884
H      0.87023605     1.98282066    -0.01052931
H     -0.64870140     1.86911121    -0.92355060
H     -0.68208580     1.89977456     0.84803383
H      0.54282676    -0.34822459    -0.86245504
H      0.50939239    -0.31762748     0.90858085
H     -0.81789769    -2.34627378    -0.85046849
H     -0.84992099    -2.31537860     0.91444816
H     -3.34615323    -1.94581791     0.85224018
H     -3.31465774    -1.97629132    -0.89160185
H     -4.92369499    -4.05786292    -0.89204564
H     -4.39393168    -5.50021072     0.02179051
H     -4.95566531    -4.02824503     0.86654849
      19
Molecule       6778 -1767.03654428   CCOCCC(N)=O
C      0.03558624     1.53365240    -0.07668615
C      0.00595706     0.01514369    -0.03310099
O      0.67722622    -0.48237196    -1.17229261
C      0.70702879    -1.89253796    -1.22501405
C      1.45835720    -2.29277208    -2.48650917
C      1.57756700    -3.80628033    -2.62485326
N      2.09050456    -4.23047741    -3.81803810
O      1.23916497    -4.58205676    -1.75109616
H      1.06711676     1.89745906    -0.07919169
H     -0.45884071     1.90139960    -0.98041975
H     -0.47795147     1.95087572     0.79466606
H      0.49081332    -0.35559283     0.88605068
H     -1.03467485    -0.35134575    -0.01455782
H      1.20590260    -2.31327713    -0.33964463
H     -0.31264211    -2.30790710    -1.24099566
H      0.95796856    -1.87380279    -3.36733649
H      2.46331675    -1.85272339    -2.46577404
H      2.44722017    -3.59057989    -4.50569349
H      2.26598022    -5.21477196    -3.93577700
      20
Molecule       6780 -1868.84368053   COCCCC(C)=O
C     -0.01440434     1.40556157     0.00195432
O     -0.01266730    -0.00032214    -0.00062524
C      0.65501044    -0.54806901    -1.11490864
C      0.59653564    -2.06604275    -1.01743867
C      1.29867884    -2.74874412    -2.18914842
C      1.25938463    -4.27196084    -2.12389570
C      1.94325453    -5.00779269    -3.26416293
O      0.71626876    -4.86116383    -1.21851458
H      1.00748567     1.81750450     0.03076942
H     -0.52191539     1.81729157    -0.88556821
H     -0.55047130     1.73178897     0.89660011
H      0.18380819    -0.20155603    -2.05279607
H      1.70429168    -0.20161544    -1.14170712
H      1.05119238    -2.38483679    -0.07461279
H     -0.44929107    -2.38479070    -0.97381579
H      0.85847157    -2.44260420    -3.14947157
H      2.35313752    -2.44271243    -2.25377655
H      3.00191937    -4.72995926    -3.31834829
H      1.85397731    -6.08456732    -3.11638248
H      1.49335999    -4.72909496    -4.22375334
      19
Molecule       6781 -1763.24952463   COCCCC(N)=O
C      0.02033430     1.38990231     0.04169690
O      0.11171275    -0.01275388     0.05583460
C      0.61404361    -0.54386302    -1.14964170
C      0.66710037    -2.05976843    -1.02613888
C      1.22304623    -2.72621297    -2.28502617
C      1.10231857    -4.24978651    -2.23390840
N      2.01271037    -4.92057183    -3.00122333
O      0.25944008    -4.82644124    -1.57573207
H      1.00362175     1.86405966    -0.11115536
H     -0.65698212     1.74943106    -0.74996133
H     -0.37439942     1.70333585     1.01132937
H     -0.03061527    -0.24952415    -1.99786764
H      1.61891167    -0.13323218    -1.35865953
H      1.28112475    -2.32439979    -0.15858352
H     -0.33432771    -2.45029018    -0.82831241
H      0.66062731    -2.39011390    -3.16804388
H      2.26667237    -2.43626651    -2.45903494
H      2.66544754    -4.44580287    -3.59916311
H      1.92150418    -5.92009802    -3.08118803
      19
Molecule       6782 -1763.85005119   COCCNC(C)=O
C     -0.18048032     1.33481059    -0.25609717
O     -0.05145071    -0.04506023    -0.00420872
C      0.70996277    -0.72278987    -0.98550356
C      0.70644453    -2.20154180    -0.62990308
N     -0.64534942    -2.72080153    -0.58072580
C     -1.03611673    -3.83748742    -1.26057887
C     -2.50195029    -4.21121060    -1.09539466
O     -0.27293286    -4.50042409    -1.94148452
H      0.79839535     1.83861451    -0.27017593
H     -0.67979058     1.52891192    -1.21826666
H     -0.78440165     1.76036138     0.54893775
H      0.27010152    -0.56973605    -1.98462198
H      1.74367902    -0.34044232    -1.00890405
H      1.24755403    -2.78279049    -1.37944347
H      1.20703693    -2.33763747     0.33783364
H     -1.31738423    -2.18275697    -0.05929737
H     -2.93545115    -4.37409578    -2.08485819
H     -2.56478834    -5.15823512    -0.55153308
H     -3.09044064    -3.45970206    -0.56247092
      18
Molecule       6783 -1652.42695984   COCCNC(N)=O
C     -0.12192430     1.40824179    -0.18987360
O     -0.04930742     0.01058390    -0.03322555
C      0.70240419    -0.62540789    -1.05032329
C      0.64803771    -2.12162364    -0.79697152
N     -0.72610650    -2.58438334    -0.82249227
C     -1.02700924    -3.87500122    -1.18746982
N     -2.35543818    -4.22809794    -0.96156934
O     -0.21200960    -4.65217814    -1.65069811
H      0.87563043     1.87315433    -0.15681010
H     -0.59872868     1.68802625    -1.14241396
H     -0.72119237     1.80065440     0.63526907
H      0.27924340    -0.39107768    -2.04070070
H      1.74784343    -0.27667126    -1.03552224
H      1.19542578    -2.66506961    -1.56946900
H      1.12960214    -2.34029300     0.16710251
H     -1.35928834    -2.08596825    -0.21696626
H     -3.04771452    -3.49673776    -1.03084081
H     -2.60972915    -5.07392065    -1.44933219
      18
Molecule       6784 -1696.89981092   COCCOC(C)=O
C     -0.10047143     1.30387428     0.08609617
O      0.01400049    -0.09825492     0.04994023
C      0.54170347    -0.57324143    -1.16493590
C      0.58551149    -2.08401581    -1.12872782
O     -0.76401074    -2.57117751    -1.19117192
C     -0.90423676    -3.91265069    -1.14099508
C     -2.36348613    -4.29701742    -1.18968053
O      0.02375156    -4.67784571    -1.06591850
H      0.87697460     1.79796252    -0.03552611
H     -0.77373401     1.67973482    -0.70057906
H     -0.51248868     1.57289735     1.06148206
H     -0.07019906    -0.23779016    -2.01882843
H      1.56665787    -0.19489926    -1.32372792
H      1.15600410    -2.47384010    -1.97784060
H      1.06045137    -2.43555288    -0.20839629
H     -2.83424959    -3.88048724    -2.08442890
H     -2.45283008    -5.38256912    -1.19010610
H     -2.88646568    -3.88049451    -0.32395727
      17
Molecule       6785 -1587.26386654   COCCOC(N)=O
C     -0.10743069     1.34740098     0.01902770
O     -0.01907818    -0.05667127     0.03459029
C      0.54566609    -0.58195622    -1.14305916
C      0.57151347    -2.09097356    -1.05427764
O     -0.77845768    -2.56365777    -1.13445980
C     -0.91302043    -3.91220288    -1.12842864
N     -2.23609708    -4.24604286    -1.23010701
O      0.00534436    -4.69639154    -1.07703004
H      0.88326738     1.81941725    -0.08179086
H     -0.74294381     1.70866526    -0.80517434
H     -0.55046922     1.65783816     0.96827390
H     -0.03149271    -0.27025836    -2.02949933
H      1.58007686    -0.22063431    -1.27775808
H      1.16052692    -2.51318145    -1.87427641
H      1.02050223    -2.41256224    -0.10971938
H     -2.92401604    -3.54260691    -1.01967741
H     -2.46354750    -5.20172173    -1.01549082
      19
Molecule       6786 -1768.20433940   NC(=O)CCCCO
N     -0.05954815     1.32891719    -0.20374243
C      0.06321095     0.01190148     0.14291027
O      1.12816209    -0.47419343     0.47054113
C     -1.23897743    -0.78631909     0.08944430
C     -0.99881838    -2.29245969    -0.02490861
C     -2.29250899    -3.10592926     0.05374097
C     -2.05197028    -4.60555421    -0.05735585
O     -3.31034940    -5.25930851     0.02325290
H      0.74095987     1.92712900    -0.07999013
H     -0.95300286     1.75272653    -0.38197567
H     -1.79596076    -0.56580145     1.01120815
H     -1.86494984    -0.42494697    -0.73605998
H     -0.48091284    -2.50196624    -0.96913236
H     -0.30520543    -2.59093907     0.76775861
H     -2.80921789    -2.90783340     1.00142486
H     -2.98393762    -2.80740672    -0.74451826
H     -1.54621749    -4.83093547    -1.01081057
H     -1.37887721    -4.93373803     0.75152566
H     -3.16042478    -6.20701655    -0.03787180
      17
Molecule       6787 -1578.73099278   NC(=O)COCCO
N      0.28180378     0.70651239    -0.19587919
C     -0.03241399    -0.59178913     0.03059184
O      0.82201415    -1.46305209     0.10560081
C     -1.52979152    -0.88577701     0.21000109
O     -1.95863958    -1.83412552    -0.73644079
C     -2.39654514    -3.09454447    -0.23480950
C     -1.25660534    -4.06192688     0.07495293
O     -0.47776057    -3.65850167     1.17720141
H      1.24928012     0.94977488    -0.33825435
H     -0.42160575     1.40248292    -0.36946443
H     -1.66730040    -1.24230159     1.23799378
H     -2.11925507     0.03400676     0.08262432
H     -3.01058642    -2.94951122     0.66625268
H     -3.03379620    -3.51459494    -1.02185645
H     -1.69961638    -5.03743366     0.31747073
H     -0.64622080    -4.19201197    -0.83143758
H      0.13670589    -2.97487655     0.85371525
      18
Molecule       6788 -1654.94076277   NC(=O)NCCCO
N     -0.04921390     1.33263797     0.02657791
C     -0.00489134    -0.04629758    -0.17209188
O      0.92543427    -0.59653596    -0.73166292
N     -1.09391617    -0.71263459     0.34260288
C     -1.14061236    -2.16441279     0.37804182
C     -2.51213183    -2.70138954    -0.03542745
C     -2.57415159    -4.22279330    -0.00357874
O     -3.89496033    -4.61002648    -0.35006043
H      0.62730714     1.81479145    -0.54635092
H     -0.95953816     1.76938112     0.02477382
H     -1.67658340    -0.21761885     0.99913264
H     -0.35889841    -2.50634869    -0.30437173
H     -0.87772897    -2.53704238     1.37971997
H     -3.29104488    -2.31215699     0.63305042
H     -2.75624130    -2.35097904    -1.04391716
H     -1.83647209    -4.63930314    -0.70854883
H     -2.30304742    -4.58690685     1.00157814
H     -3.93399809    -5.57071424    -0.35788420
      17
Molecule       6789 -1592.10008202   NC(=O)OCCCO
N     -0.18480367     1.28817585     0.12215568
C      0.05402768    -0.05547439     0.03353396
O      1.14650218    -0.57026136    -0.01610869
O     -1.12044294    -0.73279473     0.04511021
C     -0.99614886    -2.16262988     0.01375638
C     -2.40147964    -2.74078065     0.02326883
C     -2.39549100    -4.26423122    -0.00587451
O     -3.74644183    -4.69702009     0.00176745
H      0.59096437     1.88976611    -0.09452343
H     -1.11238218     1.62770584    -0.06766662
H     -0.43942587    -2.45646902    -0.88273144
H     -0.41338207    -2.49198739     0.88093455
H     -2.93459299    -2.40316090     0.91837535
H     -2.96023506    -2.37014686    -0.84278942
H     -1.86725417    -4.61964885    -0.90591196
H     -1.84630779    -4.65327281     0.86722906
H     -3.75402199    -5.65835073    -0.01314484
      24
Molecule       6794 -2173.18828304   CC(C)CCCCO
C     -0.06502091     1.56016483    -0.01555069
C      0.02338538     0.02894615     0.04407625
C      0.88262626    -0.41385137     1.23718782
C     -1.38618763    -0.58987839     0.06921726
C     -1.43519147    -2.11633324    -0.06940190
C     -2.86604123    -2.65950148    -0.13765750
C     -2.92327944    -4.17535158    -0.27008295
O     -4.28886370    -4.56196003    -0.32503001
H      0.92963956     2.01476892    -0.07271955
H     -0.63784674     1.89357298    -0.88742267
H     -0.56001971     1.95848868     0.87847259
H      0.52079329    -0.31428294    -0.87535268
H      0.41673028    -0.11555738     2.18456516
H      1.02546354    -1.49796512     1.26305691
H      1.87493839     0.04791909     1.19801847
H     -1.89000620    -0.29315870     1.00077723
H     -1.97593230    -0.14697287    -0.74491607
H     -0.88675409    -2.41470414    -0.97422576
H     -0.91202523    -2.58700011     0.77257301
H     -3.42348531    -2.36919263     0.76159205
H     -3.39860657    -2.21713089    -0.98868005
H     -2.38381244    -4.48967163    -1.17915726
H     -2.41131726    -4.64318680     0.58738268
H     -4.32709387    -5.51921812    -0.40626258
      22
Molecule       6795 -1985.79638532   CC(C)COCCO
C     -0.02780009     1.46907607     0.06479883
C     -0.02402762    -0.06461112     0.04133022
C      0.77157072    -0.64302932     1.21762095
C     -1.45887565    -0.58989179     0.01989337
O     -1.44944830    -1.99637909    -0.13031645
C     -2.74070448    -2.57311459    -0.17930318
C     -2.55241607    -4.08139164    -0.20964323
O     -1.87644167    -4.54203861     0.94335674
H      0.99386736     1.86055942     0.04593313
H     -0.56203481     1.88581515    -0.79565394
H     -0.50935915     1.84886694     0.97384136
H      0.44919011    -0.39736093    -0.89220148
H      0.33432052    -0.33356768     2.17480881
H      0.77957397    -1.73513868     1.18780302
H      1.80887821    -0.29382068     1.19767268
H     -1.98006294    -0.31183919     0.95316811
H     -2.01727047    -0.12971037    -0.81246466
H     -3.32190092    -2.28571502     0.71185555
H     -3.29037608    -2.23015137    -1.07178968
H     -3.52934677    -4.57542174    -0.23268886
H     -2.01279145    -4.35560050    -1.13038975
H     -1.10190015    -3.97494673     1.03408299
      22
Molecule       6796 -1984.25773211   CC(C)OCCCO
C      0.06055186     1.48208197     0.12825017
C     -0.02097616    -0.04149765    -0.01362481
C     -1.45754139    -0.52208263    -0.18979607
O      0.69955976    -0.51329947    -1.14633365
C      2.10488440    -0.50349987    -1.01944480
C      2.69495217    -1.20886435    -2.23389701
C      4.21707738    -1.24320361    -2.21114347
O      4.65252901    -1.91625690    -3.38262326
H      1.08867962     1.82432206     0.27677303
H     -0.33629931     1.96613422    -0.77011262
H     -0.52642257     1.81678399     0.98954590
H      0.40384844    -0.50523675     0.89390388
H     -1.89510407    -0.08390164    -1.09255013
H     -1.48574305    -1.61010688    -0.29071062
H     -2.07165209    -0.23240742     0.66804641
H      2.49424761     0.52588493    -0.95610251
H      2.40671777    -1.01755580    -0.08970560
H      2.31140411    -2.23341981    -2.28100072
H      2.36139086    -0.69987989    -3.14442068
H      4.61477446    -0.21535371    -2.17209576
H      4.56767086    -1.76019495    -1.30227266
H      5.61367970    -1.94062214    -3.37485011
      22
Molecule       6797 -1988.23049455   CC(O)CCCCO
C      0.00488251     1.56998686     0.06623364
C      0.00417503     0.04126444     0.03742140
O      0.73656719    -0.49274888     1.14090440
C     -1.41332934    -0.54161832    -0.03307330
C     -1.43960292    -2.06943598    -0.13820683
C     -2.85573950    -2.65039834    -0.12454520
C     -2.87454401    -4.16909215    -0.23439759
O     -4.22868197    -4.59688159    -0.20426195
H      1.02818378     1.94877495     0.13586062
H     -0.46059816     1.98549214    -0.83345988
H     -0.55738653     1.94186269     0.93248241
H      0.56666118    -0.29769519    -0.84238851
H      0.31203872    -0.17852180     1.94737274
H     -1.96856528    -0.22175815     0.86226168
H     -1.93867696    -0.09772288    -0.88909420
H     -0.92558346    -2.37356212    -1.06089447
H     -0.85137533    -2.48631528     0.68742756
H     -3.37348854    -2.36469441     0.79983144
H     -3.44698190    -2.23607209    -0.95094577
H     -2.37962049    -4.48002472    -1.16945039
H     -2.29901087    -4.60812439     0.59733296
H     -4.24201837    -5.55590979    -0.27129027
      20
Molecule       6798 -1799.91741294   CC(O)COCCO
C      0.20265322     1.10431564     0.31760479
C     -0.20039156    -0.27750894    -0.19069594
O      0.51758406    -1.31014272     0.49443025
C     -1.71163617    -0.50541022    -0.10817703
O     -2.04964292    -1.69598410    -0.78212279
C     -2.89487536    -2.62799885    -0.12064585
C     -2.11322216    -3.90694501     0.16028456
O     -1.02709706    -3.68182520     1.02988205
H      1.28824213     1.22094047     0.27229351
H     -0.25703581     1.89605555    -0.28175994
H     -0.11405208     1.24781014     1.35859336
H      0.09742167    -0.39121055    -1.23860117
H      0.39628959    -1.17687766     1.44249452
H     -2.01451701    -0.54519389     0.94941462
H     -2.23315697     0.34962511    -0.56740406
H     -3.26917994    -2.20909164     0.82302635
H     -3.75855313    -2.84094923    -0.76641106
H     -2.77456989    -4.63734009     0.64230500
H     -1.78561637    -4.33928270    -0.79906521
H     -0.44488486    -3.03273683     0.60291527
      26
Molecule       6799 -2362.55056048   CCCCCC(C)C
C      0.03149905     1.63888377    -0.05098498
C     -0.00160212     0.10862803    -0.01362041
C      0.72014705    -0.48210056     1.20233625
C      0.69395282    -2.01412814     1.24680978
C      1.41722976    -2.59294960     2.46864510
C      1.51000860    -4.12928992     2.51488484
C      2.42516221    -4.57743221     3.66279022
C      0.13327550    -4.79909319     2.63243589
H      1.06135627     2.01204885    -0.08366856
H     -0.49161063     2.03028959    -0.92927528
H     -0.44481902     2.06706255     0.83819750
H     -1.04448610    -0.23567520    -0.01764444
H      0.45084041    -0.29020034    -0.93141227
H      1.76321237    -0.13527429     1.20803169
H      0.26682043    -0.08389478     2.12118550
H     -0.35004099    -2.35181538     1.23111893
H      1.15496761    -2.41058262     0.33089565
H      2.43597020    -2.18223598     2.49810123
H      0.92437046    -2.23805946     3.38592015
H      1.96750478    -4.46294537     1.57153690
H      2.01815287    -4.26516534     4.63226915
H      2.53243362    -5.66710194     3.68514386
H      3.42607802    -4.14287868     3.56854756
H     -0.37788580    -4.48001726     3.54925969
H     -0.51678633    -4.55640204     1.78700144
H      0.22987305    -5.88936738     2.67133770
      24
Molecule       6800 -2177.51684335   CCCCCC(C)O
C      0.04404447     1.59413751    -0.01629840
C      0.01789892     0.06344483    -0.00402774
C     -1.40000834    -0.51767706     0.02268170
C     -1.43036919    -2.04901555     0.02361599
C     -2.84591060    -2.63269865     0.05942937
C     -2.87995312    -4.16440959    -0.02456559
C     -4.29821837    -4.72393608     0.09276789
O     -2.23859420    -4.63955232    -1.20870793
H      1.06909207     1.97770713    -0.03479482
H     -0.47586480     1.99213706    -0.89506723
H     -0.44908169     2.00604245     0.87150517
H      0.54794388    -0.32025581    -0.88586587
H      0.57581201    -0.30589695     0.86673251
H     -1.93005276    -0.13806343     0.90804827
H     -1.96079310    -0.14248155    -0.84544988
H     -0.91423891    -2.43395544    -0.86349153
H     -0.86516320    -2.42384428     0.88856067
H     -3.35955249    -2.31600524     0.97716474
H     -3.43787307    -2.22413668    -0.77459401
H     -2.26821353    -4.57366749     0.79003665
H     -4.93914873    -4.32670117    -0.70491725
H     -4.28543648    -5.81400477     0.00849166
H     -4.75530928    -4.45322868     1.05018233
H     -2.76477267    -4.34249672    -1.95985330
      24
Molecule       6801 -2174.17912049   CCCCOC(C)C
C      0.06310766     1.56150658    -0.01565981
C     -0.07663077     0.04055368     0.09132516
C      0.79250951    -0.56195615     1.19950398
C      0.64832163    -2.07461875     1.31022544
O      1.47637509    -2.52697875     2.36073654
C      1.58087841    -3.93922996     2.49448703
C      2.80791584    -4.19851267     3.36243346
C      0.31356188    -4.55689846     3.09520724
H      1.09765597     1.84935503    -0.23284549
H     -0.56941674     1.96597859    -0.81203715
H     -0.22511566     2.05150650     0.92088859
H     -1.12873232    -0.21753690     0.27166834
H      0.18677629    -0.41893571    -0.87070561
H      1.84854173    -0.32264722     1.02376790
H      0.53032522    -0.11557645     2.16678510
H     -0.40733394    -2.33560282     1.49058722
H      0.93956250    -2.55737731     0.36059975
H      1.74923475    -4.37808804     1.49537647
H      2.66823678    -3.75979697     4.35569858
H      2.98097976    -5.27241036     3.47992806
H      3.69564461    -3.74688400     2.91202937
H     -0.56213510    -4.38835635     2.46205958
H      0.43412555    -5.63877728     3.21138043
H      0.11353268    -4.12328149     4.08056267
      24
Molecule       6802 -2173.29809719   CCCOCC(C)C
C      0.03523880     1.50225937    -0.00553957
C     -0.02855121    -0.02690945    -0.00986600
C     -1.45821991    -0.55040440     0.01713731
O     -1.42934941    -1.96052403     0.01157463
C     -2.71071031    -2.55146690     0.03598441
C     -2.56754281    -4.07229765    -0.01718117
C     -3.93843630    -4.74018698     0.14364873
C     -1.86686804    -4.51900218    -1.30598767
H      1.07112983     1.85291869    -0.02374240
H     -0.47358606     1.92610892    -0.87846931
H     -0.44034835     1.91949217     0.88905842
H      0.47103088    -0.42626576    -0.90001565
H      0.50639408    -0.43277397     0.85643459
H     -1.98376094    -0.18074856     0.91575016
H     -2.02042169    -0.17478316    -0.85638456
H     -3.25082824    -2.25137968     0.95092736
H     -3.31186027    -2.19909208    -0.82236239
H     -1.93698228    -4.35979869     0.83491433
H     -4.61068903    -4.46306596    -0.67740827
H     -3.84424315    -5.83056489     0.13704002
H     -4.42187689    -4.45158371     1.08322100
H     -2.47870168    -4.27884275    -2.18446658
H     -0.90438276    -4.01479088    -1.41733817
H     -1.69572581    -5.60036447    -1.30605967
      22
Molecule       6803 -1986.46091785   CCCOCC(C)O
C     -0.11950316     1.46443009     0.47323409
C     -0.32671484    -0.04120734     0.65361885
C     -1.37612531    -0.60155578    -0.29637242
O     -1.50823206    -1.98863847    -0.06579921
C     -2.44974921    -2.61381530    -0.90691042
C     -2.50641871    -4.10659166    -0.57197637
C     -2.93192933    -4.36532082     0.86995351
O     -3.34332430    -4.77320959    -1.51095124
H      0.63967449     1.84208830     1.16404336
H      0.20961669     1.70345769    -0.54411666
H     -1.04458779     2.02079590     0.66080610
H      0.61433635    -0.57782508     0.48709688
H     -0.63465732    -0.26264116     1.68202432
H     -2.34504774    -0.09494055    -0.14070254
H     -1.08352352    -0.41517270    -1.34447609
H     -3.45257270    -2.16556013    -0.77177391
H     -2.17829142    -2.49377461    -1.96770403
H     -1.50642387    -4.52438466    -0.73532381
H     -3.94453751    -3.97866895     1.04743777
H     -2.93179503    -5.43756792     1.08337751
H     -2.25582199    -3.85942724     1.56338986
H     -4.25490333    -4.53288041    -1.31140305
      24
Molecule       6804 -2171.98660240   CCOCCC(C)C
C      0.12518320     1.56323605    -0.01238880
C      0.00905059     0.04799462    -0.01746432
O      0.66614546    -0.45074146    -1.16251962
C      0.63339749    -1.85909576    -1.25887747
C      1.35106534    -2.26809443    -2.53979164
C      1.54069019    -3.78450906    -2.71473519
C      0.20731923    -4.53718020    -2.84130160
C      2.43700736    -4.07138376    -3.92716963
H      1.17583712     1.86644210     0.00912255
H     -0.33383021     1.98584196    -0.91071935
H     -0.37619724     1.98278271     0.86498824
H      0.45953208    -0.37647301     0.89665007
H     -1.05137817    -0.25883330    -0.02126543
H      1.12839000    -2.31403688    -0.38181038
H     -0.41084444    -2.21303315    -1.25528694
H      0.80251906    -1.86079920    -3.39923039
H      2.33165430    -1.77725692    -2.53771540
H      2.05750775    -4.16277415    -1.82026277
H      0.37672355    -5.60877414    -2.99073407
H     -0.41871191    -4.42511466    -1.95098999
H     -0.36686141    -4.17007442    -3.70078612
H      3.40809208    -3.57443346    -3.83205571
H      2.61772657    -5.14533737    -4.04171122
H      1.96980442    -3.71311133    -4.85232477
      22
Molecule       6805 -1987.05391430   CCOCCC(C)O
C     -0.07707864     1.52337030     0.00588068
C     -0.01857699     0.00524224    -0.02719409
O     -1.33608696    -0.49876151     0.02933481
C     -1.39461424    -1.90894037    -0.00294806
C     -2.85627644    -2.33399364     0.04507834
C     -3.03946581    -3.85466371    -0.01486899
C     -4.50729602    -4.26580982     0.10133434
O     -2.43972366    -4.40992651    -1.18623394
H      0.93129146     1.94615267    -0.03435944
H     -0.64791606     1.90391800    -0.84601552
H     -0.56234096     1.86816293     0.92347823
H      0.48394706    -0.34308492    -0.94603719
H      0.57290040    -0.37694210     0.82283893
H     -0.91797213    -2.30072390    -0.91448232
H     -0.84552890    -2.33637239     0.85496515
H     -3.31385624    -1.94322463     0.96160394
H     -3.39045660    -1.86687570    -0.79405534
H     -2.47794081    -4.31128864     0.81062597
H     -5.10037355    -3.81905295    -0.70674618
H     -4.60236855    -5.35290679     0.03437851
H     -4.93920048    -3.93485285     1.05127495
H     -2.92830997    -4.07524897    -1.94695597
      24
Molecule       6806 -2168.79446173   COCCCC(C)C
C     -0.01482694     1.43848430     0.06480653
O      0.01359909     0.03588148    -0.02075325
C     -1.27311817    -0.54352578     0.01353744
C     -1.13194344    -2.05700994    -0.07889847
C     -2.48680941    -2.77315082    -0.06232452
C     -2.40939842    -4.31097207    -0.03716324
C     -3.80451363    -4.91362807     0.17710166
C     -1.76187111    -4.88753109    -1.30426285
H      1.01896806     1.79169809     0.03096237
H     -0.57128266     1.89024062    -0.77259665
H     -0.47661492     1.78373114     1.00424972
H     -1.79503380    -0.26134915     0.94540369
H     -1.88697944    -0.16235561    -0.82221731
H     -0.57630852    -2.29120343    -0.99324296
H     -0.51410571    -2.40009618     0.76036175
H     -3.05222841    -2.44053097     0.81919801
H     -3.07884807    -2.46144112    -0.93534479
H     -1.78422820    -4.59706637     0.82147037
H     -4.47432709    -4.65474964    -0.65194969
H     -3.76082237    -6.00612479     0.23750587
H     -4.26221381    -4.54396954     1.10091524
H     -1.72609189    -5.98126151    -1.26217167
H     -2.33692397    -4.60997176    -2.19637085
H     -0.73777159    -4.52975277    -1.44295793
      22
Molecule       6807 -1983.58566946   COCCCC(C)O
C      0.02088999     1.39608701    -0.02464207
O      0.02227710    -0.00933837    -0.02038762
C     -1.27644505    -0.56072555     0.00516481
C     -1.16360600    -2.07835967     0.01339086
C     -2.52667881    -2.77381528     0.05317580
C     -2.42740037    -4.30387657    -0.02262398
C     -3.79355426    -4.98071577     0.09333082
O     -1.74248522    -4.72759975    -1.20017959
H      1.06256887     1.72641722    -0.04270848
H     -0.49563183     1.80403422    -0.90887053
H     -0.46654320     1.80928846     0.87353401
H     -1.82377198    -0.20740786     0.89784930
H     -1.85353420    -0.22183299    -0.87432654
H     -0.61299963    -2.40439447    -0.87416008
H     -0.56463933    -2.37929032     0.88163863
H     -3.06569117    -2.49957997     0.96988033
H     -3.15192426    -2.42385650    -0.78307508
H     -1.78663437    -4.65293028     0.79739754
H     -4.46228548    -4.64536497    -0.70991211
H     -3.68721944    -6.06617183     0.01730110
H     -4.27624917    -4.74336558     1.04698837
H     -2.29221417    -4.49084732    -1.95585252
      22
Molecule       6808 -1979.44285195   COCCOC(C)C
C     -0.60209677     1.57506438    -0.55677163
O     -0.72780226     0.17829677    -0.66225861
C     -0.43340086    -0.49126357     0.54192288
C     -0.60926311    -1.98291944     0.29773972
O     -0.35100934    -2.64081464     1.51682803
C     -0.25999339    -4.05945094     1.43900760
C      0.39498666    -4.51779980     2.73738765
C     -1.62832737    -4.71298827     1.22260883
H     -0.84970897     2.00167856    -1.53195179
H     -1.28800313     1.99167500     0.19812435
H      0.42342739     1.87485837    -0.28780356
H      0.59832203    -0.28610766     0.87103948
H     -1.10681037    -0.16830508     1.35276240
H     -1.63001621    -2.16747173    -0.06831003
H      0.08858681    -2.31402195    -0.48816255
H      0.39686544    -4.32337620     0.59207072
H     -0.23507058    -4.25478171     3.59313794
H      0.54111677    -5.60194974     2.73576436
H      1.36621143    -4.03309253     2.86654230
H     -2.30698155    -4.44856640     2.04021566
H     -2.08599532    -4.39808337     0.28058415
H     -1.52903660    -5.80274901     1.19409783
      20
Molecule       6809 -1943.55182036   CC1(C)CCC1C#C
C     -0.10599364     1.52671667    -0.04703670
C     -0.02440966     0.00023285    -0.02982149
C     -1.39072902    -0.62426088    -0.28753337
C      1.16324621    -0.52983524    -0.89546360
C      2.03961737    -0.62650584     0.37797531
C      0.74027340    -0.55930690     1.23912752
C      0.74414997     0.19812627     2.47227413
C      0.75076986     0.84361551     3.48810036
H      0.86937223     1.98981900     0.13042712
H     -0.47099323     1.87345812    -1.02032958
H     -0.78876785     1.89379268     0.72560938
H     -1.78873723    -0.31031337    -1.25962262
H     -1.33657038    -1.71828914    -0.28672982
H     -2.11296598    -0.32226755     0.47983414
H      0.94834682    -1.51385035    -1.32297217
H      1.51490986     0.12622097    -1.69571491
H      2.65973291    -1.51609413     0.50414202
H      2.66348281     0.25714096     0.52746102
H      0.38367013    -1.57644974     1.43829770
H      0.75828603     1.40680158     4.38803726
      19
Molecule       6810 -1862.10234630   CC1(C)CCC1C#N
C     -0.12549170     1.51523829     0.01738209
C     -0.03834689    -0.01094587    -0.02038206
C     -1.39432745    -0.63426945    -0.32921587
C      1.17295591    -0.50713417    -0.87472514
C      2.01973227    -0.65196050     0.41446381
C      0.69977083    -0.61303967     1.24267992
C      0.67997945     0.12841741     2.49078207
N      0.66490275     0.73960303     3.47298995
H      0.84327106     1.97595356     0.23394050
H     -0.46701243     1.89371712    -0.95198898
H     -0.83019769     1.85356439     0.78348363
H     -1.76531098    -0.29217247    -1.30198290
H     -1.33547933    -1.72745837    -0.36016568
H     -2.13850653    -0.35672260     0.42589733
H      0.97151596    -1.47365147    -1.34540698
H      1.54339621     0.18126100    -1.63761951
H      2.62950317    -1.54958392     0.52684094
H      2.64387975     0.22178456     0.61012477
H      0.33703070    -1.62769365     1.43329631
      18
Molecule       6811 -1734.78632263   CC1(C)CNC1C#N
C     -0.12863395     1.52986070     0.00135167
C     -0.05463274     0.00453677    -0.02622801
C     -1.40324787    -0.62685464    -0.34117562
C      1.17592234    -0.51023271    -0.83365896
N      1.94829622    -0.58680402     0.42801290
C      0.70238177    -0.59780731     1.21854556
C      0.73578078     0.16328838     2.46768372
N      0.73554788     0.76402250     3.45534324
H      0.84702823     1.96808254     0.22782989
H     -0.45633333     1.90668942    -0.97345029
H     -0.84032044     1.87886912     0.75624501
H     -1.76758919    -0.28920710    -1.31771465
H     -1.34515121    -1.71988573    -0.36527949
H     -2.15283578    -0.34378025     0.40613330
H      0.98231987    -1.48207633    -1.30900586
H      1.60202055     0.17136307    -1.57689801
H      2.54170213    -1.40011912     0.54681276
H      0.31767664    -1.60269111     1.44689353
      18
Molecule       6812 -1752.50907256   CC1(C)COC1C#C
C     -0.19568278     1.54785223    -0.02323422
C     -0.04584895     0.02934862    -0.02693664
C     -1.35467069    -0.67019287    -0.37455445
C      1.21582118    -0.45872069    -0.78235600
O      1.89748839    -0.78213613     0.44708248
C      0.69998476    -0.55390722     1.22748709
C      0.90911482     0.28606034     2.39268116
C      1.06476781     0.97648398     3.36471310
H      0.74603915     2.04075639     0.23301581
H     -0.50855756     1.89861075    -1.01304964
H     -0.94834952     1.86893762     0.70379578
H     -1.70954861    -0.36262462    -1.36452756
H     -1.23884706    -1.75884534    -0.38295439
H     -2.13771421    -0.41905813     0.34960624
H      1.06079936    -1.34783233    -1.40843155
H      1.75799589     0.29789981    -1.36129988
H      0.26437809    -1.51186163     1.54831640
H      1.21035648     1.58403509     4.22369736
      17
Molecule       6813 -1669.12875186   CC1(C)COC1C#N
C     -0.27023677     1.55433156     0.02755502
C     -0.06474021     0.04476320     0.00080202
C     -1.33059107    -0.69655623    -0.42351223
C      1.22079903    -0.44688805    -0.71483583
O      1.69981158    -1.10625474     0.48103507
C      0.60469140    -0.60701742     1.26377791
C      1.04038778     0.29776622     2.33272416
N      1.36730915     1.01890928     3.17481788
H      0.63016711     2.08213211     0.35262636
H     -0.53362080     1.91368595    -0.97310181
H     -1.08376945     1.83063656     0.70622067
H     -1.64288043    -0.38054328    -1.42448238
H     -1.17093998    -1.77929945    -0.44647594
H     -2.15619431    -0.48781792     0.26532264
H      1.07417898    -1.15736852    -1.53580502
H      1.90466119     0.34715064    -1.03740523
H      0.02468527    -1.42088626     1.71643960
      18
Molecule       6814 -1757.63896247   CC1(C)OCC1C#C
C     -0.18178930     1.53782248    -0.02492999
C     -0.02522851     0.02460915     0.00988424
C     -1.29750571    -0.70206770    -0.39448464
O      1.09683337    -0.39454494    -0.82169741
C      1.89264601    -0.75197911     0.31752932
C      0.69653278    -0.55460754     1.28364286
C      0.87822473     0.27588452     2.45304796
C      1.03884177     0.96888014     3.42302450
H      0.74370625     2.03710834     0.27129705
H     -0.43754658     1.85481499    -1.04072850
H     -0.97619147     1.86478395     0.65314560
H     -1.60382010    -0.39829987    -1.40071127
H     -1.14075004    -1.78432810    -0.39850225
H     -2.11324214    -0.46718005     0.29759432
H      2.28992366    -1.77021553     0.24593353
H      2.71893396    -0.05115493     0.48773035
H      0.25200082    -1.51196697     1.57086156
H      1.17916995     1.57813483     4.28132929
      17
Molecule       6815 -1675.08444423   CC1(C)OCC1C#N
C     -0.18294709     1.54000074     0.01807432
C     -0.02576597     0.02676256     0.02010414
C     -1.29379820    -0.69675827    -0.40110061
O      1.10270701    -0.37625826    -0.81002094
C      1.88759143    -0.77221599     0.32194173
C      0.68826461    -0.58051770     1.28437665
C      0.87914498     0.25589440     2.45340190
N      1.03537906     0.93038258     3.37963742
H      0.74132222     2.03599054     0.32444327
H     -0.43544033     1.87544600    -0.99214620
H     -0.98073005     1.85298000     0.69868645
H     -1.59208230    -0.37545365    -1.40384499
H     -1.13558853    -1.77848962    -0.42347507
H     -2.11423481    -0.47370580     0.28893051
H      2.26294838    -1.79674816     0.23463121
H      2.72602453    -0.09204073     0.51166542
H      0.23643178    -1.52714679     1.58866793
      17
Molecule       6816 -1613.53015789   CC1(N)CNC1C#N
C     -0.12296467     1.53016464    -0.01839672
C     -0.05280079     0.00865559    -0.03665736
N     -1.36748312    -0.54686726    -0.25053215
C      1.18427193    -0.52378653    -0.83999425
N      1.94756149    -0.57323592     0.42617259
C      0.69751310    -0.59449628     1.21062107
C      0.71675015     0.15329827     2.46618176
N      0.71605895     0.75125011     3.45548826
H      0.85339333     1.95930747     0.21643140
H     -0.43192752     1.90196277    -1.00215607
H     -0.84628761     1.87339130     0.72593822
H     -1.85390081    -0.05588594    -0.99339515
H     -1.32394543    -1.52682547    -0.51126464
H      0.97484752    -1.50825474    -1.28532974
H      1.61717343     0.12976943    -1.60453859
H      2.55318973    -1.37511010     0.55857214
H      0.30299071    -1.60052849     1.41633168
      16
Molecule       6817 -1547.62346587   CC1(N)COC1C#N
C     -0.19541134     1.53347493    -0.01249448
C     -0.04585268     0.01822851    -0.03019365
N     -1.32086348    -0.60451420    -0.29487441
C      1.24235732    -0.46279035    -0.77006870
O      1.90979887    -0.73348575     0.48256533
C      0.68905664    -0.57649531     1.22292578
C      0.83688907     0.25597058     2.41487067
N      0.93286680     0.92632414     3.35145374
H      0.74233584     2.01850272     0.26825724
H     -0.47765074     1.89235306    -1.00889036
H     -0.96920052     1.83538840     0.69801946
H     -1.80276539    -0.14278066    -1.05882700
H     -1.21833497    -1.58313376    -0.54420500
H      1.09793915    -1.37928568    -1.35883109
H      1.78543671     0.27552781    -1.36931572
H      0.26241536    -1.54440617     1.52066851
      18
Molecule       6818 -1759.58486933   CC1(O)CCC1C#C
C      0.35978763     1.46568928    -0.32050103
C      0.00661690     0.01223704    -0.03698675
O     -1.36745250    -0.13962400     0.25300455
C      0.62139007    -0.99408958    -1.05986619
C      1.76725269    -1.27730159    -0.05567489
C      0.88050698    -0.66553302     1.07497548
C      1.49248273     0.14044683     2.10874533
C      2.01552350     0.82437378     2.94928790
H      1.43043379     1.59190114    -0.50457813
H     -0.17332703     1.81479996    -1.21400432
H      0.08364922     2.09838558     0.52737224
H     -1.87085103     0.40117371    -0.36492247
H     -0.04189048    -1.85405711    -1.17999704
H      0.89364284    -0.60614694    -2.04461165
H      2.07913528    -2.31359172     0.08119171
H      2.65145818    -0.66459108    -0.24362607
H      0.26296676    -1.45139527     1.52190198
H      2.47291330     1.41942899     3.70018794
      17
Molecule       6819 -1677.93521975   CC1(O)CCC1C#N
C      0.34080248     1.47044524    -0.23310243
C     -0.01177802     0.00100924    -0.04665942
O     -1.39679014    -0.18733216     0.13045557
C      0.70095907    -0.95078196    -1.05997165
C      1.76863892    -1.26776599     0.01816807
C      0.78391175    -0.71959215     1.09618755
C      1.30618994     0.06609690     2.19891926
N      1.73506178     0.71494184     3.05508680
H      1.42038954     1.61970842    -0.32435948
H     -0.12290298     1.85085627    -1.15154738
H     -0.01471014     2.06270380     0.61476473
H     -1.86829841     0.42171590    -0.44751342
H      0.06339402    -1.81200070    -1.27236803
H      1.04591706    -0.51300727    -1.99932900
H      2.07920676    -2.30584277     0.13781226
H      2.65734729    -0.64028264    -0.07087290
H      0.15164008    -1.52220840     1.48482004
      16
Molecule       6820 -1550.82125412   CC1(O)CNC1C#N
C      0.22716125     1.52468791    -0.22398387
C     -0.03145856     0.03452988    -0.08006403
O     -1.39536158    -0.28468205    -0.08047377
C      0.78200319    -0.85532208    -1.05077490
N      1.80467194    -1.03961676     0.00750763
C      0.82800442    -0.66758335     1.05133126
C      1.34522577     0.12817504     2.16062529
N      1.71866724     0.78089288     3.03904879
H      1.29969089     1.73042436    -0.26101870
H     -0.23607249     1.89190710    -1.14481949
H     -0.18797963     2.07873751     0.62611729
H     -1.87652432     0.40988322     0.38234618
H      0.21106211    -1.75787273    -1.30265745
H      1.15709503    -0.38891351    -1.96659427
H      2.18855333    -1.97354689     0.09683908
H      0.24167978    -1.50431344     1.45435837
      16
Molecule       6821 -1567.95728270   CC1(O)COC1C#C
C     -0.16776641     1.55267153    -0.09135792
C     -0.01579056     0.04153150    -0.06854779
O     -1.19111817    -0.62443995    -0.45658484
C      1.22752638    -0.50082417    -0.79819540
O      1.92107772    -0.72121460     0.44835831
C      0.70169557    -0.53933073     1.20889931
C      0.85752489     0.27720363     2.39532953
C      0.95535137     0.96225886     3.37892350
H      0.77178009     2.04447356     0.17198850
H     -0.47253700     1.87998909    -1.09023645
H     -0.92227393     1.87932504     0.63383243
H     -1.94631337    -0.15773449    -0.08318985
H      1.02060697    -1.43731787    -1.33056046
H      1.76790082     0.19109152    -1.45233810
H      0.25522987    -1.50958697     1.46832279
H      1.05342069     1.56086819     4.25088182
      15
Molecule       6822 -1484.28328758   CC1(O)COC1C#N
C     -0.18010723     1.55160429    -0.05859465
C     -0.02402425     0.04057764    -0.06671673
O     -1.18111675    -0.62458320    -0.49292322
C      1.24219589    -0.48676869    -0.77356047
O      1.89100600    -0.76094858     0.49109244
C      0.66403147    -0.57247036     1.21385128
C      0.81177730     0.25871404     2.40500869
N      0.88756991     0.93683082     3.33820687
H      0.74928302     2.04354479     0.23892195
H     -0.45707017     1.89766243    -1.05897844
H     -0.95703471     1.86116714     0.65010276
H     -1.95310666    -0.14510659    -0.17362361
H      1.05114764    -1.40248511    -1.34411533
H      1.81079037     0.22597748    -1.37813202
H      0.19558474    -1.52668725     1.48761101
      20
Molecule       6823 -1916.93914378   CC1(C)CCC1C=O
C     -0.10669906     1.50957601     0.07458008
C     -0.01352933    -0.01762169    -0.00022224
C     -1.38031303    -0.62740409    -0.28855538
C      1.16588511    -0.48352806    -0.91166808
C      2.03983510    -0.69180232     0.34926192
C      0.75624186    -0.67380117     1.22452138
C      0.79431830     0.06771742     2.52952979
O      0.24111977    -0.28609675     3.54123964
H      0.86533858     1.97771454     0.25939517
H     -0.48478638     1.90443931    -0.87501719
H     -0.79191778     1.83347926     0.86581554
H     -1.78506679    -0.24417891    -1.23289971
H     -1.32150180    -1.71777812    -0.36629231
H     -2.09707375    -0.38488495     0.50422738
H      0.94015778    -1.42723934    -1.41635390
H      1.52118470     0.23179931    -1.65848087
H      2.65094783    -1.59481849     0.40138361
H      2.68331485     0.16918363     0.55759765
H      0.36702991    -1.67741923     1.41367820
H      1.38910098     1.01157751     2.50977465
      19
Molecule       6824 -1813.06561885   CC1(C)CCN1C=O
C     -0.22805154     1.50459453     0.13496893
C     -0.01898146    -0.00298172    -0.01291237
C     -1.33211660    -0.77213720     0.13654962
C      0.84614962    -0.42331441    -1.25005177
C      1.93191995    -0.94901020    -0.26944932
N      1.07539363    -0.53309534     0.83666843
C      1.27440395    -0.62819784     2.16686629
O      2.26482093    -1.10773897     2.68465878
H      0.72012387     2.04179538     0.04300002
H     -0.90912961     1.87090500    -0.64067508
H     -0.66628101     1.74970060     1.10805714
H     -2.04194732    -0.46496561    -0.63899165
H     -1.16691956    -1.84941402     0.04561652
H     -1.79536776    -0.57877134     1.10970702
H      0.38731300    -1.18918103    -1.87700882
H      1.16289745     0.41057692    -1.87810759
H      2.11985741    -2.02694036    -0.29752426
H      2.89455802    -0.42889442    -0.29852614
H      0.42375459    -0.21532863     2.74800309
      18
Molecule       6825 -1726.32184740   CC1(C)COC1C=O
C     -0.26344606     1.56266503     0.01902043
C     -0.06425457     0.04931854     0.01778220
C     -1.33218838    -0.68622931    -0.41030804
C      1.21766160    -0.45971396    -0.69328641
O      1.66611042    -1.15352375     0.48773818
C      0.61523297    -0.60473366     1.28057384
C      1.08262561     0.35599537     2.35076379
O      2.20444686     0.77322543     2.46516938
H      0.63578904     2.09278130     0.34556174
H     -0.50638212     1.90823637    -0.99201725
H     -1.09121682     1.85893398     0.67267556
H     -1.63987846    -0.37249180    -1.41420749
H     -1.17591574    -1.76931122    -0.42761297
H     -2.16117032    -0.47312726     0.27368353
H      1.06003201    -1.14272166    -1.53633552
H      1.92115853     0.32800863    -0.99003705
H      0.00296673    -1.38198485     1.76409111
H      0.26622408     0.67137229     3.04478175
      18
Molecule       6826 -1730.89701894   CC1(C)OCC1C=O
C     -0.23735869     1.54096864     0.17133018
C      0.00747706     0.04043985     0.06728664
C     -1.22865700    -0.70407552    -0.41716333
O      1.14755892    -0.23680948    -0.79547830
C      1.87164576    -0.87316959     0.26765549
C      0.72759881    -0.66130277     1.28176408
C      1.04852152     0.17727001     2.48837039
O      0.60124112    -0.01660319     3.59017303
H      0.67474102     2.07910523     0.43960083
H     -0.57772542     1.92294018    -0.79622485
H     -1.00811870     1.76217876     0.91720847
H     -1.53318634    -0.32223403    -1.39701636
H     -1.02542630    -1.77390023    -0.51508816
H     -2.06217010    -0.56944595     0.28036269
H      2.10876186    -1.91998720     0.04652097
H      2.80438786    -0.34327313     0.50522706
H      0.21859642    -1.56706387     1.61320114
H      1.75652266     1.01726743     2.30036801
      18
Molecule       6827 -1733.82748816   CC1(O)CCC1C=O
C     -0.15515317     1.51242155     0.11595258
C     -0.00689994    -0.00245428     0.00640997
O     -1.22989044    -0.61323798    -0.33970986
C      1.14837627    -0.44560097    -0.92770320
C      2.06451662    -0.65492873     0.30883463
C      0.78460968    -0.67477261     1.18780613
C      0.79199728    -0.06516367     2.55985433
O     -0.14742445     0.51111087     3.05383084
H      0.80547588     1.99930844     0.31401025
H     -0.55061659     1.90363078    -0.82638426
H     -0.83249711     1.78199350     0.93118383
H     -1.91120370    -0.26854934     0.24861070
H      0.89203113    -1.39381408    -1.40564791
H      1.47205082     0.26786293    -1.68886818
H      2.69418519    -1.54579004     0.32007052
H      2.69252067     0.21697655     0.51544677
H      0.41715820    -1.70408521     1.28750124
H      1.74741552    -0.18110253     3.12481980
      17
Molecule       6828 -1608.68139222   CC1(O)CNC1C=O
C     -0.19187184     1.50875141     0.10451475
C      0.00796969     0.00258320     0.02240046
O     -1.20379870    -0.68514838    -0.13626404
C      1.07031422    -0.45648673    -1.00442470
N      2.06652938    -0.55785874     0.08944620
C      1.00193400    -0.59465699     1.10764732
C      1.25661586     0.21894813     2.35003630
O      0.47900473     0.29048657     3.27030040
H      0.77056574     2.02633336     0.15934481
H     -0.72830859     1.85906542    -0.78252415
H     -0.77062032     1.78079110     0.99476831
H     -1.84199132    -0.32607261     0.49052038
H      0.77238644    -1.41565203    -1.44526284
H      1.33778325     0.24549230    -1.80133700
H      2.66540658    -1.37481810     0.05360102
H      0.63628760    -1.59128227     1.38853636
H      2.21182158     0.79201904     2.33479164
      16
Molecule       6829 -1541.19651389   CC1(O)COC1C=O
C     -0.14370494     1.55612900    -0.04608940
C     -0.01617390     0.03949210    -0.02780480
O     -1.23810386    -0.60816751    -0.28004788
C      1.23088544    -0.50031928    -0.78029251
O      1.91098289    -0.76602560     0.46428595
C      0.71336103    -0.57242640     1.21601867
C      0.85773682     0.28602321     2.44571354
O      1.84925824     0.89246986     2.75461106
H      0.79971423     2.02978973     0.23724758
H     -0.40179494     1.89873198    -1.05583334
H     -0.92460068     1.89317753     0.64273903
H     -1.75136274    -0.07272689    -0.89395402
H      1.01526097    -1.41909088    -1.33952176
H      1.78746131     0.20453499    -1.40784832
H      0.23074867    -1.52196075     1.49780483
H     -0.07283355     0.32704822     3.06010072
      19
Molecule       6830 -1801.49183420   CN=C1OCC1(C)C
C     -0.04364586     1.40101952     0.12914150
N     -0.08503935    -0.04649626     0.28666325
C     -1.12520723    -0.66864737    -0.01787645
O     -2.33994366    -0.21745630    -0.51393834
C     -2.87159627    -1.57575457    -0.54550253
C     -1.53314110    -2.13519958     0.00847946
C     -0.74022199    -3.01779095    -0.95572872
C     -1.60252022    -2.73538174     1.41288301
H      0.77812406     1.66500966    -0.54584717
H     -0.97128484     1.83674148    -0.25996712
H      0.18065233     1.86096618     1.09802531
H     -3.74194622    -1.66986685     0.10992067
H     -3.13176163    -1.86974908    -1.56620138
H     -0.70702364    -2.58473106    -1.96005242
H      0.28973428    -3.12947582    -0.60475388
H     -1.18819093    -4.01505176    -1.02645015
H     -2.06734682    -3.72712080     1.38845156
H     -0.59624569    -2.83931678     1.82890703
H     -2.18187901    -2.10169922     2.09118865
      17
Molecule       6831 -1615.05124084   CN=C1OCC1(C)O
C      0.03726552     1.38087132     0.04069064
N      0.29086471    -0.05392703     0.06151896
C      0.59177158    -0.64308513    -0.99859378
O      0.75467802    -0.18661401    -2.29351496
C      0.95727578    -1.55004584    -2.78779583
C      0.84933707    -2.10389366    -1.34783435
C      2.10247984    -2.72161949    -0.74358543
O     -0.28281749    -2.93671724    -1.19435041
H      0.78947335     1.88804419     0.65519439
H      0.04981183     1.82105931    -0.96296235
H     -0.93664792     1.57739527     0.50127810
H      0.14048661    -1.85861155    -3.44254416
H      1.92542158    -1.64605916    -3.28403147
H      2.98349765    -2.09882487    -0.92623144
H      1.98145827    -2.82494098     0.33918426
H      2.27200980    -3.71377201    -1.17215514
H     -0.59707966    -2.82411720    -0.28952666
      22
Molecule       6832 -2035.05964370   CC1(C)CCC1CO
C     -0.07389699     1.54494146    -0.08107853
C     -0.01086749     0.01456360    -0.01480367
C     -1.38816577    -0.58720161    -0.27906934
C      1.16925297    -0.54385258    -0.87578217
C      2.04033427    -0.63206295     0.40462549
C      0.74438569    -0.53643193     1.24852706
C      0.75955622     0.24429735     2.54701229
O      1.54951984    -0.49028099     3.47537885
H      0.90628767     2.00636095     0.07565100
H     -0.43236751     1.86440798    -1.06636098
H     -0.76139998     1.95440956     0.66780522
H     -1.76709783    -0.28890861    -1.26405576
H     -1.35527697    -1.68146450    -0.25103174
H     -2.11909470    -0.25526776     0.46829699
H      0.93892455    -1.53246818    -1.28426518
H      1.52750410     0.09167044    -1.69088061
H      2.65860705    -1.52167326     0.53704152
H      2.67716431     0.24861043     0.53448778
H      0.37627723    -1.54447816     1.47200350
H      1.17897607     1.24934252     2.38531520
H     -0.27040130     0.37536103     2.92028248
H      1.60646840     0.01871262     4.28924052
      20
Molecule       6833 -1849.52705654   CC1(C)COC1CO
C     -0.28028811     1.57038856    -0.07740848
C     -0.07235570     0.06319631     0.04654694
C     -1.30493592    -0.70114899    -0.44004757
C      1.24910686    -0.50515924    -0.53176878
O      1.56386232    -1.17358685     0.70893344
C      0.46816812    -0.50759677     1.39371991
C      1.03484593     0.41890668     2.45900049
O      1.81095087    -0.33178013     3.37422006
H      0.59681288     2.14067023     0.23968657
H     -0.48894969     1.83852533    -1.11931473
H     -1.13515357     1.90361265     0.52142413
H     -1.53037229    -0.45640507    -1.48415723
H     -1.15200706    -1.78282612    -0.37139377
H     -2.18532854    -0.44609237     0.16047769
H      1.15368138    -1.21313279    -1.36341383
H      2.00164402     0.25136005    -0.79165849
H     -0.18491412    -1.24602622     1.87687537
H      1.63450209     1.21648352     1.99403524
H      0.22879533     0.89321847     3.02998218
H      2.42196824    -0.84686153     2.83198469
      20
Molecule       6834 -1850.08993254   CC1(C)OCC1CO
C     -0.21977112     1.57055888    -0.01756673
C     -0.00692273     0.06079990     0.03890438
C     -1.24854676    -0.69404334    -0.42090322
O      1.14767174    -0.31659536    -0.76862125
C      1.85468122    -0.83350491     0.37642186
C      0.67344036    -0.52896309     1.31472011
C      0.95240984     0.35868994     2.51140257
O      1.69263267    -0.42600429     3.43802612
H      0.68835128     2.11409791     0.25383013
H     -0.48918399     1.86225774    -1.03776935
H     -1.03014358     1.88444103     0.64932177
H     -1.51995519    -0.39610100    -1.43889891
H     -1.06792620    -1.77251159    -0.41760301
H     -2.09907941    -0.48232933     0.23683277
H      2.12150295    -1.88944240     0.25466769
H      2.76833982    -0.26269835     0.58974941
H      0.16760009    -1.42983974     1.67200632
H      1.52396427     1.24846960     2.20679962
H      0.00519957     0.70989907     2.95253443
H      1.93408495     0.13349822     4.18195241
      20
Molecule       6835 -1851.43719537   CC1(O)CCC1CO
C     -0.07964621     1.57121926    -0.10799367
C     -0.00236047     0.04851273    -0.01670431
O     -1.28833221    -0.52705452    -0.16798718
C      1.15070847    -0.55633031    -0.87892511
C      2.01447963    -0.65015059     0.40760210
C      0.71430922    -0.51556635     1.24305672
C      0.72772665     0.26164057     2.54255739
O      1.49135163    -0.48947265     3.47871301
H      0.89917355     2.03972952     0.03245973
H     -0.44059403     1.86812532    -1.10121073
H     -0.77012466     1.97467562     0.63890577
H     -1.70457672    -0.13659285    -0.94436664
H      0.86010677    -1.54253328    -1.24933373
H      1.52915960     0.04494740    -1.71058098
H      2.60778037    -1.55350359     0.55333077
H      2.67013692     0.21746770     0.53113974
H      0.29603629    -1.50845540     1.43587440
H      1.17000075     1.25893381     2.38786974
H     -0.30526349     0.40989731     2.89774257
H      1.52080388     0.00222337     4.30454910
      18
Molecule       6836 -1664.09738094   CC1(O)COC1CO
C     -0.15784479     1.56897888    -0.13739483
C     -0.02815070     0.05780686    -0.00415336
O     -1.24447541    -0.59308238    -0.30832751
C      1.24844829    -0.55457428    -0.64514153
O      1.79915229    -0.86508678     0.65152781
C      0.55848342    -0.50784214     1.31511375
C      0.84168040     0.36205750     2.52521413
O      1.66665557    -0.33699234     3.43992754
H      0.77597026     2.08058577     0.10951335
H     -0.40842844     1.83184792    -1.17321977
H     -0.95076566     1.95157713     0.51209306
H     -1.61952867    -0.18708631    -1.09721117
H      1.03736377    -1.45737208    -1.23132782
H      1.89891165     0.11856846    -1.21626088
H      0.01183868    -1.40801428     1.62428004
H      1.30991418     1.30780444     2.21356980
H     -0.08990237     0.59998503     3.05027745
H      2.42978979    -0.64068133     2.93366844
      24
Molecule       6837 -2224.52169515   CCC1CCC1(C)C
C      0.06875918     1.61773016     0.05059896
C     -0.09586115     0.09522593    -0.02686358
C      0.67078116    -0.52017501    -1.19179928
C      2.22362835    -0.53788495    -1.16966576
C      2.18241471    -1.92640535    -1.85831785
C      0.68754507    -2.07612815    -1.42860795
C      0.55621682    -2.89630419    -0.14118007
C     -0.27698983    -2.59497681    -2.49127202
H      1.12122842     1.89666030     0.17038064
H     -0.29852928     2.10215021    -0.86114275
H     -0.48452863     2.03691522     0.89687921
H      0.23855370    -0.35294698     0.91685744
H     -1.16250312    -0.15014792    -0.12088647
H      0.33573293    -0.04222252    -2.12220848
H      2.74832522     0.26752622    -1.68904410
H      2.61480955    -0.59664049    -0.14858707
H      2.28545292    -1.84687908    -2.94482286
H      2.87892062    -2.69018468    -1.50032656
H      1.25582203    -2.56543103     0.63310318
H     -0.45540505    -2.83432991     0.27500055
H      0.76696575    -3.95278431    -0.34347903
H     -0.08702101    -3.65093034    -2.71879491
H     -1.31852521    -2.51390291    -2.15691169
H     -0.18110150    -2.03006423    -3.42480395
      22
Molecule       6838 -2041.09189222   CCC1CCC1(C)O
C      0.03280522     1.60382708     0.02477028
C     -0.09486289     0.07656181    -0.01448544
C      0.66162375    -0.54647392    -1.18028571
C      2.21657366    -0.54954008    -1.19700991
C      2.16992371    -1.94463557    -1.87443528
C      0.69274566    -2.08916046    -1.39171827
C      0.55611169    -2.92923675    -0.12508859
O     -0.26199259    -2.48589071    -2.36154478
H      1.07963118     1.91286508     0.11792286
H     -0.36429096     2.05658128    -0.89051609
H     -0.51533241     2.02803904     0.87183228
H      0.27063868    -0.34113165     0.93235780
H     -1.15515212    -0.19923910    -0.08512899
H      0.29674225    -0.11822313    -2.12149101
H      2.71768828     0.25503402    -1.73859169
H      2.63423462    -0.59633600    -0.18582806
H      2.19974036    -1.87028539    -2.96431815
H      2.88866309    -2.70018712    -1.54418133
H      1.26851068    -2.62310229     0.64705392
H     -0.45472420    -2.85423128     0.28642452
H      0.75743238    -3.98454446    -0.35076792
H     -0.24394399    -3.44684130    -2.42891052
      22
Molecule       6839 -2039.54319885   CCC1COC1(C)C
C     -0.11110246     1.64833991    -0.02764794
C     -0.10505901     0.15597017     0.32418411
C     -1.41729928    -0.52974729    -0.03660222
C     -1.72616173    -0.79674150    -1.52387516
O     -2.01410955    -2.18343352    -1.27063767
C     -1.59274472    -2.07538640     0.12323073
C     -0.32711384    -2.89538659     0.35296823
C     -2.71623084    -2.50695716     1.05613155
H      0.83986258     2.12192526     0.23432959
H     -0.27406302     1.80352725    -1.09997158
H     -0.90734415     2.17804967     0.50696721
H      0.72832812    -0.33405648    -0.19298267
H      0.08626317     0.03629066     1.39854872
H     -2.24252684    -0.00363899     0.45557920
H     -2.58377082    -0.27053150    -1.95922551
H     -0.86257696    -0.67292138    -2.19417974
H      0.45850919    -2.62708773    -0.35754026
H      0.05994460    -2.75527713     1.36791294
H     -0.55078918    -3.95848039     0.21806955
H     -2.93268973    -3.57283595     0.92894712
H     -2.43833194    -2.33774153     2.10266530
H     -3.63067421    -1.94580188     0.84431144
      22
Molecule       6840 -2037.75918943   CCC1OCC1(C)C
C     -0.06159197     1.58725871    -0.21608915
C      0.04519110     0.07679362     0.02303384
C     -1.32190368    -0.57474041     0.12952566
O     -2.08547178    -0.47533399    -1.09748938
C     -2.48777600    -1.85485100    -1.00878059
C     -1.50347660    -2.12694379     0.15752302
C     -0.28241335    -2.94185295    -0.26949243
C     -2.11769992    -2.68507580     1.43799116
H      0.92781265     2.04178811    -0.32298157
H     -0.63147203     1.78948419    -1.12731710
H     -0.57173878     2.08531129     0.61586064
H      0.60989643    -0.38548972    -0.79313283
H      0.59922368    -0.12093743     0.95051583
H     -1.87884362    -0.10031693     0.95506593
H     -3.54934464    -1.95625556    -0.74177528
H     -2.30333210    -2.39722230    -1.94435045
H      0.13632957    -2.58447501    -1.21451074
H      0.50921592    -2.90666675     0.48684560
H     -0.56059413    -3.99289842    -0.40767245
H     -2.41736994    -3.73142262     1.30862877
H     -1.40096556    -2.64901149     2.26675197
H     -3.00435348    -2.11669008     1.73691076
      20
Molecule       6841 -1853.00094896   CCC1OCC1(C)O
C      0.08736687     1.61398482    -0.02800301
C     -0.30803472     0.15791213    -0.29974777
C      0.73208993    -0.56361340    -1.13378867
O      2.01035044    -0.69387503    -0.46065378
C      2.16621549    -2.04580274    -0.93309316
C      0.68216536    -2.09370946    -1.38604082
C     -0.22495593    -2.91469325    -0.48070823
O      0.44286760    -2.36949183    -2.75062720
H      1.05078034     1.65873085     0.48753821
H      0.17999682     2.17923666    -0.96173498
H     -0.65830091     2.11573332     0.59575690
H     -0.44617423    -0.36936251     0.65051607
H     -1.26621059     0.11908100    -0.83418376
H      0.86078340    -0.05115746    -2.09966042
H      2.86367582    -2.11516897    -1.77835474
H      2.48050356    -2.72710085    -0.13338063
H     -0.05112095    -2.68622417     0.57411458
H     -1.27842562    -2.72975899    -0.71085993
H     -0.02581484    -3.98519830    -0.61979048
H      0.32766627    -3.31980470    -2.85505025
      22
Molecule       6842 -2033.88871103   COC1CCC1(C)C
C      0.22315064     1.55085531    -0.28657449
O     -0.30583704     0.29935066    -0.65928716
C      0.66211703    -0.59366372    -1.14144946
C      1.63372567    -1.28281866    -0.14532032
C      1.40937820    -2.60322256    -0.93202836
C      0.12007180    -1.98997549    -1.57074529
C     -1.14304965    -2.38272424    -0.79871919
C     -0.07063096    -2.19947875    -3.06983119
H      0.95221104     1.46419881     0.53317946
H      0.71901697     2.05072330    -1.13416154
H     -0.61090401     2.17160370     0.05005730
H      1.22485669    -0.12746915    -1.96771259
H      2.65403646    -0.89941480    -0.07491819
H      1.19986538    -1.32248863     0.85759753
H      2.19181067    -2.77920053    -1.67585083
H      1.27741950    -3.51576704    -0.34540856
H     -1.01983707    -2.25807558     0.28063258
H     -1.99391607    -1.76683240    -1.10351542
H     -1.38988081    -3.43271516    -0.99250381
H     -0.29205036    -3.24896837    -3.29656199
H     -0.90369784    -1.59583913    -3.44818539
H      0.82866779    -1.92039173    -3.62962217
      20
Molecule       6843 -1849.84771388   COC1CCC1(C)O
C      0.11983241     1.54914869     0.36032570
O      0.67720871     0.29983626     0.02053190
C      0.70516393    -0.60669211     1.08708561
C     -0.59787583    -1.34453772     1.50874863
C      0.24923716    -2.63881178     1.64994114
C      1.36132097    -1.97108518     0.77710590
C      1.30167064    -2.36212576    -0.69502047
O      2.68468939    -2.03190492     1.27451148
H      0.67797290     2.03277412     1.17733077
H      0.17393160     2.18305666    -0.52812506
H     -0.93308502     1.46175033     0.66821116
H      1.20343261    -0.16474826     1.96345536
H     -1.12359073    -0.98442335     2.39467554
H     -1.30064356    -1.39989067     0.67295173
H      0.60996269    -2.78884941     2.67005163
H     -0.18652087    -3.56992230     1.27967775
H      0.28699296    -2.28348101    -1.09411769
H      1.94994655    -1.71114914    -1.28630643
H      1.62994327    -3.40203162    -0.81940973
H      3.09004669    -2.84555181     0.95657277
      20
Molecule       6844 -1847.64515565   COC1COC1(C)C
C      0.19355198     1.46053625    -0.02176143
O     -0.29729210     0.20009165    -0.42254412
C      0.61118123    -0.52709968    -1.20003791
C      1.74892858    -1.28317818    -0.47960000
O      1.32154481    -2.53547463    -1.04493902
C      0.11622186    -1.93849695    -1.61978534
C     -1.12817883    -2.42788013    -0.89073729
C      0.05345252    -2.19765920    -3.11735209
H      1.08483264     1.37233809     0.61762898
H      0.45241287     2.08807325    -0.88896075
H     -0.59896930     1.95139350     0.54765864
H      0.95966408     0.07771238    -2.05046358
H      2.77870733    -1.03393594    -0.76073828
H      1.65456154    -1.26343452     0.61486716
H     -1.06290441    -2.22377312     0.17941503
H     -2.02569811    -1.93423986    -1.27530869
H     -1.23216874    -3.50745355    -1.03798073
H     -0.07112283    -3.26735582    -3.31375439
H     -0.79292308    -1.66591692    -3.56539343
H      0.97365044    -1.86703526    -3.60749274
      20
Molecule       6845 -1922.89985623   CC1(C)CC=CCO1
C      0.03315369     1.50538400     0.06180473
C     -0.05311341    -0.01774328    -0.02259385
C     -1.52267307    -0.47013942    -0.04334087
C      0.70924650    -0.54337900    -1.25837997
C      1.07206986    -1.99734212    -1.11446018
C      1.05152892    -2.61032410     0.06562256
C      0.68000943    -1.88287458     1.32471314
O      0.60541313    -0.47966082     1.16822308
H      1.07488466     1.81658835     0.17916002
H     -0.37030256     1.96646441    -0.84508945
H     -0.53281937     1.87516831     0.92175405
H     -2.06161298     0.02268310    -0.85846673
H     -1.61336181    -1.54990667    -0.18987643
H     -2.00911921    -0.20366014     0.89971780
H      0.09963568    -0.39249018    -2.15842451
H      1.61932770     0.05394620    -1.40746860
H      1.35739730    -2.53798086    -2.01316160
H      1.29389570    -3.66528110     0.16325425
H     -0.26707889    -2.28902460     1.72492600
H      1.43710248    -2.05422033     2.10056255
      22
Molecule       6846 -2111.27819882   CC1(C)CCC=CC1
C     -0.15031837     1.57060668     0.03501336
C     -0.01996728     0.03558934     0.00327938
C     -1.42492244    -0.58547574     0.00417655
C      0.74270326    -0.41971904    -1.26107721
C      2.17826515     0.12229494    -1.32847215
C      2.88568019     0.00903040    -0.00466923
C      2.25283899    -0.24912216     1.13917099
C      0.76266586    -0.45093780     1.24616184
H      0.82203827     2.06058842     0.13575529
H     -0.62533238     1.94333460    -0.87960113
H     -0.76864757     1.88728745     0.88230249
H     -2.01790151    -0.22297382    -0.84322874
H     -1.37610761    -1.67790809    -0.06508000
H     -1.96797492    -0.33245655     0.92203809
H      0.77887679    -1.51697966    -1.26422574
H      0.18548885    -0.12354777    -2.15825498
H      2.74254967    -0.41813214    -2.09943208
H      2.17907551     1.17216717    -1.65692215
H      3.96363055     0.15443971    -0.00464142
H      2.82258475    -0.33034363     2.06240721
H      0.38402395     0.06076209     2.14167309
H      0.55571262    -1.51843242     1.41671163
      19
Molecule       6847 -1817.38413901   CC1(C)CCN=CO1
C     -0.13452098     1.58960295     0.00290891
C     -0.01398082     0.06183310    -0.03828221
C     -1.38764731    -0.59693218     0.05378801
C      0.77089097    -0.43324737    -1.26184856
C      2.24087042    -0.01211151    -1.17082557
N      2.82679590    -0.25594310     0.14260138
C      2.03895864    -0.41150813     1.11962988
O      0.68686507    -0.35899533     1.16685550
H      0.84730778     2.06937570    -0.00113752
H     -0.69783180     1.95057801    -0.86347596
H     -0.65927585     1.90048400     0.91039406
H     -2.00324599    -0.31565168    -0.80603898
H     -1.29099907    -1.68592353     0.07061365
H     -1.90243285    -0.28295470     0.96630528
H      0.70921116    -1.52721800    -1.29213538
H      0.30568107    -0.05645536    -2.17899443
H      2.83572874    -0.55538265    -1.91347984
H      2.36093885     1.05177407    -1.41572204
H      2.42853816    -0.63309768     2.11248638
      19
Molecule       6848 -1812.86544333   CC1(C)COC=NC1
C     -0.07955962     1.56642806     0.00755877
C     -0.01066732     0.02905131     0.00108767
C     -1.42575083    -0.56216158    -0.00761523
C      0.75041324    -0.46211027    -1.23653531
O      2.12731670    -0.05706260    -1.22258518
C      2.73296526    -0.10196464    -0.01043656
N      2.22809708    -0.30016563     1.13054696
C      0.78140652    -0.48268220     1.22382269
H      0.91573839     2.01739419     0.03250237
H     -0.59520682     1.93891374    -0.88441195
H     -0.62969526     1.92102458     0.88528102
H     -2.00177278    -0.20382666    -0.86833977
H     -1.40347101    -1.65674815    -0.04869111
H     -1.97034933    -0.27338324     0.89765021
H      0.71417251    -1.55824922    -1.29619312
H      0.33192278    -0.05379566    -2.16077765
H      3.80032182     0.07926894    -0.12548469
H      0.43767482     0.02730901     2.13192806
H      0.57957356    -1.55085877     1.38354154
      20
Molecule       6849 -1927.84023828   CC1(O)CCC=CC1
C      0.00240798     1.55273014     0.02945256
C     -0.00707250     0.02076390     0.01010570
O     -1.35941596    -0.45054063    -0.05330819
C      0.66381635    -0.52805682    -1.25709054
C      0.59942753    -2.06020757    -1.31359776
C      0.99490793    -2.68782069    -0.00471711
C      1.03911710    -2.01249182     1.14190522
C      0.69973719    -0.54936888     1.25835126
H      1.02115441     1.94993368    -0.02649338
H     -0.57127872     1.94192628    -0.81658890
H     -0.45205739     1.93285520     0.95281386
H     -1.80337615    -0.18588728     0.75904701
H      0.17990001    -0.09293272    -2.13788220
H      1.70976234    -0.19969329    -1.26298957
H     -0.41989541    -2.37491161    -1.57260485
H      1.24543497    -2.43093551    -2.11906999
H      1.23871938    -3.74761587    -0.01552241
H      1.33583289    -2.51718892     2.05853701
H      1.61227970     0.03003521     1.46147948
H      0.05571296    -0.38022936     2.13453331
      17
Molecule       6850 -1627.50604879   CC1(O)COC=NC1
C     -0.01963466     1.54144088    -0.00081388
C     -0.00616324     0.01203947    -0.00952064
O     -1.33468654    -0.50714509     0.03555053
C      0.72238987    -0.52304438    -1.24710381
O      0.80216664    -1.94886911    -1.24188168
C      1.03406911    -2.51389376    -0.02943285
N      1.04217224    -1.98093476     1.11418112
C      0.69824567    -0.56811045     1.22528936
H      0.99295433     1.95714344    -0.01485981
H     -0.55606724     1.93100919    -0.87449249
H     -0.53118928     1.90211525     0.89592890
H     -1.78322568    -0.26627115    -0.78243151
H      0.19375425    -0.25312765    -2.16767263
H      1.73684237    -0.10577680    -1.30133130
H      1.22912423    -3.57733882    -0.15323823
H      1.60889101     0.00388412     1.44253816
H      0.03502645    -0.44662230     2.08841131
      22
Molecule       6851 -2111.21419286   CC1(C)CCCC=C1
C      0.00919318     1.52996571    -0.00259219
C     -0.03666651    -0.01130901     0.00038453
C     -1.51472199    -0.45770033     0.05976486
C      0.64951987    -0.54454492    -1.27947261
C      1.04479696    -2.02202975    -1.17277008
C      2.02933265    -2.24078033    -0.01549829
C      1.60762616    -1.49278951     1.22237395
C      0.69186475    -0.52505671     1.22610535
H      1.04166877     1.89401371     0.00070238
H     -0.48956898     1.93124264    -0.89221324
H     -0.49621132     1.94320828     0.87754260
H     -2.08304433    -0.03009878    -0.77447056
H     -1.60934838    -1.54644106     0.01598651
H     -1.98605072    -0.12460211     0.99086858
H     -0.00863804    -0.38303454    -2.14169454
H      1.55567990     0.04767473    -1.46410187
H      0.15035539    -2.63421466    -1.00545706
H      1.48372907    -2.36557942    -2.11574341
H      2.12211891    -3.31060071     0.21075363
H      3.03936753    -1.91804194    -0.31120941
H      2.09084877    -1.77394185     2.15583869
H      0.42723677    -0.04333504     2.16683126
      19
Molecule       6852 -1814.89041638   CC1(C)CCOC=N1
C     -0.00195222     1.52207888     0.01316843
C     -0.01526648    -0.01388868    -0.01134814
C     -1.47060840    -0.51015698     0.05633179
C      0.70193777    -0.52682852    -1.27884731
C      1.08998029    -1.98960950    -1.11513592
O      1.85860288    -2.19004491     0.07942537
C      1.50441983    -1.42060107     1.13723369
N      0.68048139    -0.46480444     1.20593113
H      1.02549740     1.89817613     0.01718282
H     -0.51730302     1.93125189    -0.86253012
H     -0.49824225     1.88851665     0.91586211
H     -2.06049096    -0.08693126    -0.76394930
H     -1.53117421    -1.60100496    -0.00253806
H     -1.92343964    -0.20600468     1.00380082
H      0.07203224    -0.40868942    -2.16736708
H      1.61118103     0.06315707    -1.44270647
H      0.20320968    -2.63379744    -1.06396483
H      1.71769463    -2.34271566    -1.93677410
H      2.06376969    -1.73514683     2.01734172
      20
Molecule       6853 -1920.15889487   CC1(C)COCC=C1
C     -0.03403050     1.53845670    -0.01048804
C     -0.01857078     0.00039529     0.00941603
C     -1.46208379    -0.54234422     0.02214829
C      0.73094256    -0.51865112    -1.23256196
O      1.00419079    -1.90628846    -1.14147543
C      1.92264233    -2.20573162    -0.10839852
C      1.62167373    -1.47980248     1.17344413
C      0.73000155    -0.49409232     1.23050830
H      0.98083755     1.94902375     0.01318801
H     -0.53208945     1.91322628    -0.91193415
H     -0.57621108     1.93348688     0.85546052
H     -2.04525903    -0.11566971    -0.80250829
H     -1.45824005    -1.63013414    -0.08305464
H     -1.97080346    -0.29005641     0.95857503
H      0.12709974    -0.38580686    -2.13614294
H      1.66867362     0.04735491    -1.36199584
H      1.86968359    -3.29071322     0.04217270
H      2.95652715    -1.98143213    -0.43321586
H      2.17145665    -1.79821732     2.05557359
H      0.51108494    -0.00105178     2.17589768
      20
Molecule       6854 -1923.35668312   CC1(C)OCCC=C1
C      0.07563337     1.48010274    -0.04741506
C     -0.05856782    -0.04736110     0.02000425
C     -1.54686013    -0.44812100     0.04957241
O      0.54873570    -0.51938943    -1.19045679
C      0.97951065    -1.86865536    -1.16313415
C      2.07772102    -2.07978991    -0.12043779
C      1.64634118    -1.46660084     1.18434917
C      0.66273354    -0.57241698     1.24118282
H      1.13013813     1.76558198    -0.07368577
H     -0.40840499     1.85467170    -0.95420927
H     -0.39562850     1.95230461     0.81994505
H     -2.06186480    -0.03036151    -0.82055241
H     -1.66415315    -1.53516958     0.03688902
H     -2.03445350    -0.07283414     0.95511967
H      0.13893048    -2.54770643    -0.95104504
H      1.33554543    -2.08845045    -2.17392529
H      2.27372520    -3.15244660     0.00328208
H      3.01982670    -1.63044599    -0.46355450
H      2.15469080    -1.78049832     2.09239919
H      0.33952802    -0.15954608     2.19383815
      20
Molecule       6855 -1927.45620248   CC1(O)CCCC=C1
C     -0.03909890     1.56202095     0.00360222
C      0.00542933     0.02846171     0.00315191
O     -1.34547268    -0.47837736    -0.02436198
C      0.66680866    -0.50689726    -1.27543090
C      0.97347492    -2.00273640    -1.15741516
C      1.95773686    -2.26822039    -0.01054338
C      1.59606881    -1.49095772     1.22684915
C      0.72834380    -0.47986543     1.23380059
H      0.96835941     1.99092976    -0.00148471
H     -0.58071576     1.92241798    -0.87602803
H     -0.55803356     1.93094256     0.89594245
H     -1.70079364    -0.41722140     0.86849171
H     -0.00794694    -0.31216521    -2.11539209
H      1.59120591     0.05419679    -1.45994950
H      0.03431122    -2.53025920    -0.95968343
H      1.37366505    -2.39081450    -2.09967069
H      1.99492703    -3.33909130     0.22564945
H      2.98218758    -2.00261888    -0.31483361
H      2.08512990    -1.78334786     2.15406166
H      0.50608847     0.03812027     2.16658759
      18
Molecule       6856 -1736.67449862   CC1(O)COCC=C1
C     -0.05800199     1.58655870    -0.01375371
C      0.01972102     0.06414809     0.02978632
O     -1.33450461    -0.40190452     0.07844518
C      0.70735020    -0.49667601    -1.22243587
O      0.87926470    -1.90105101    -1.09302126
C      1.83252769    -2.22101505    -0.09504577
C      1.60478433    -1.46755937     1.18671676
C      0.77318504    -0.42993053     1.24964039
H      0.94115137     2.03142379    -0.02450591
H     -0.60171541     1.91289766    -0.90548351
H     -0.59515170     1.95623375     0.86439280
H     -1.28393234    -1.36353883     0.01212615
H      0.06936759    -0.33994064    -2.09634317
H      1.67688794    -0.00117443    -1.39244343
H      1.75198089    -3.30123860     0.07246835
H      2.85620693    -2.03155819    -0.46941342
H      2.14938249    -1.81357991     2.06180253
H      0.58351616     0.08377089     2.18858805
      24
Molecule       6857 -2243.88789238   CC1(C)CCCCC1
C      0.02632717     1.53120542     0.01002927
C     -0.05770287    -0.00438545     0.00258284
C     -1.54572293    -0.40670001     0.01464943
C      0.64734518    -0.54259697    -1.26650956
C      0.82126604    -2.06911446    -1.28304144
C      1.55225453    -2.56115090    -0.02654787
C      0.84547674    -2.08271760     1.24890760
C      0.67142771    -0.55612856     1.25210623
H      1.06779790     1.87169491     0.00189705
H     -0.47146993     1.95886323    -0.86783803
H     -0.45454360     1.94935547     0.90180164
H     -2.06274317    -0.00162111    -0.86255057
H     -1.69277673    -1.49002831     0.01023675
H     -2.04583436    -0.01111965     0.90587520
H      0.09828888    -0.21383725    -2.15801039
H      1.64190374    -0.07886882    -1.33039770
H     -0.15890863    -2.55862883    -1.34969837
H      1.37124017    -2.36644610    -2.18344603
H      1.63052788    -3.65432790    -0.03316939
H      2.58150166    -2.17485878    -0.03431434
H     -0.13329418    -2.57302099     1.32903214
H      1.41253731    -2.38964920     2.13538455
H      1.66707340    -0.09301097     1.30194416
H      0.13955204    -0.23702294     2.15742352
      22
Molecule       6858 -2056.26444368   CC1(C)CCCCO1
C      0.05202654     1.49622090     0.05738825
C     -0.06675616    -0.02681825    -0.02009572
C     -1.55197175    -0.43076327     0.01168551
C      0.64931744    -0.55596518    -1.28291429
C      0.88335276    -2.07249149    -1.24278500
C      1.57842338    -2.45824949     0.06862453
C      0.79346180    -1.89760223     1.25474683
O      0.61241349    -0.49450645     1.15837214
H      1.10394551     1.78914277     0.11559726
H     -0.39483290     1.96541878    -0.82450546
H     -0.45711505     1.87436191     0.94870431
H     -2.09468253     0.05654917    -0.80447559
H     -1.70172871    -1.50822436    -0.09331395
H     -2.00024921    -0.11673782     0.95882842
H      0.07561377    -0.27422240    -2.17338659
H      1.62033286    -0.05039972    -1.35620203
H     -0.07161544    -2.60768946    -1.32258989
H      1.48185671    -2.38172246    -2.10652500
H      1.66963929    -3.54632808     0.16507657
H      2.59326359    -2.04129255     0.08579468
H     -0.17556829    -2.41612911     1.33852138
H      1.32895933    -2.05869392     2.19576466
      22
Molecule       6859 -2053.79519391   CC1(C)CCCOC1
C      0.01384169     1.52765547     0.02457115
C     -0.04372090    -0.00593110    -0.00643439
C     -1.51085993    -0.46933106     0.04079093
C      0.67002912    -0.53283746    -1.27484418
C      0.89106564    -2.05222678    -1.23309652
C      1.54549380    -2.45245193     0.09048508
O      0.80587567    -1.97893645     1.20420412
C      0.71327656    -0.56507390     1.21587928
H      1.04720738     1.89161687     0.00045621
H     -0.50901073     1.95424731    -0.83855124
H     -0.46121481     1.92500636     0.92884123
H     -2.04717444    -0.17100513    -0.86677513
H     -1.58568779    -1.55424418     0.14503000
H     -2.02873937    -0.02035198     0.89577764
H      0.10385297    -0.24854490    -2.16988580
H      1.64741068    -0.03652555    -1.35409681
H     -0.06238466    -2.58220192    -1.33634702
H      1.52534815    -2.37082296    -2.06870057
H      1.59993172    -3.53982448     0.19885933
H      2.57635659    -2.05678044     0.13225646
H      1.72539241    -0.12382292     1.25375521
H      0.19715842    -0.30118636     2.14531365
      22
Molecule       6860 -2052.75039065   CC1(C)CCOCC1
C      0.02358239     1.53279625     0.01040930
C     -0.05411318    -0.00187684     0.00262147
C     -1.53907587    -0.41503680     0.00935217
C      0.66616978    -0.54839835    -1.25406062
C      0.90374295    -2.05919312    -1.18827196
O      1.61732388    -2.42893590    -0.02051347
C      0.91790293    -2.07182471     1.15967618
C      0.68123162    -0.56184203     1.24457718
H      1.06334708     1.87756394     0.00597907
H     -0.47365095     1.95682863    -0.86949396
H     -0.46295147     1.94730382     0.90077015
H     -2.05504056    -0.01309730    -0.86970732
H     -1.67964699    -1.49940924     0.00438686
H     -2.04438300    -0.02257800     0.89882464
H      0.09538695    -0.30328681    -2.15875334
H      1.64212579    -0.05563748    -1.34605379
H     -0.05286416    -2.60716692    -1.23432415
H      1.51194232    -2.39125618    -2.03524192
H     -0.03811170    -2.62032972     1.21136777
H      1.53625446    -2.41293605     1.99562780
H      1.65825344    -0.07002948     1.33009903
H      0.12140846    -0.32652240     2.15866971
      20
Molecule       6861 -1868.92400174   CC1(C)CCOCO1
C      0.04699047     1.49567292     0.06136616
C     -0.06712901    -0.02560617    -0.02117762
C     -1.54781254    -0.44134991     0.00679489
C      0.66830973    -0.56150983    -1.27048767
C      0.97543131    -2.05491339    -1.13958307
O      1.64880342    -2.31267095     0.08420661
C      0.87163959    -1.88317388     1.17020888
O      0.61830004    -0.50450002     1.15559029
H      1.09753009     1.79134798     0.12511364
H     -0.39817660     1.96472081    -0.82149121
H     -0.46841387     1.86876807     0.95128473
H     -2.09182486     0.04958428    -0.80628788
H     -1.69047698    -1.51883579    -0.10711921
H     -1.99875408    -0.13778672     0.95582608
H      0.07639657    -0.37047620    -2.17275314
H      1.61661424    -0.02323841    -1.37257924
H      0.05285211    -2.65691456    -1.19296242
H      1.63849654    -2.39291449    -1.94047410
H     -0.07311913    -2.45709027     1.19766420
H      1.44891063    -2.08206747     2.07600222
      20
Molecule       6862 -1864.99955752   CC1(C)COCCO1
C      0.03583640     1.49732608     0.04360930
C     -0.05271608    -0.02515494    -0.01473196
C     -1.51623330    -0.49314546    -0.01766542
C      0.69898688    -0.56231682    -1.24557583
O      0.84232455    -1.97229404    -1.19813797
C      1.56984188    -2.36022383    -0.04321034
C      0.85397683    -1.88300129     1.21405228
O      0.63145631    -0.48270858     1.16776838
H      1.07946708     1.81620035     0.11392252
H     -0.41193070     1.94818663    -0.84742670
H     -0.49431575     1.87179136     0.92387791
H     -2.07571585     0.01837042    -0.80727720
H     -1.59439340    -1.56708151    -0.20085707
H     -1.98513268    -0.26130183     0.94279226
H      0.15232317    -0.33400086    -2.16567381
H      1.69118457    -0.08440161    -1.29791739
H      1.64562021    -3.45173054    -0.06426449
H      2.58649381    -1.93404787    -0.07689598
H     -0.09233208    -2.43182067     1.33101472
H      1.46539176    -2.06801616     2.10351214
      20
Molecule       6863 -1867.25921912   CC1(C)COCOC1
C      0.00709974     1.52083169     0.01050099
C     -0.03094821    -0.01140100     0.00252155
C     -1.48119450    -0.52023206     0.00636318
C      0.71616348    -0.54846200    -1.23605496
O      0.86982286    -1.96099677    -1.17929713
C      1.55467138    -2.34334907    -0.01703705
O      0.88035978    -1.97341537     1.15535905
C      0.72727874    -0.56157192     1.22852720
H      1.03462487     1.90172309     0.00785353
H     -0.50358530     1.92942534    -0.86839636
H     -0.49554693     1.92002237     0.89830850
H     -2.02319577    -0.15865549    -0.87432726
H     -1.50804954    -1.61143335     0.00075534
H     -2.01524141    -0.16794248     0.89563520
H      0.16694456    -0.33152135    -2.15726461
H      1.70838433    -0.06973827    -1.30743611
H      1.61821258    -3.43318762    -0.02312027
H      2.56986004    -1.89833215    -0.01925214
H      1.72012250    -0.08358150     1.29605311
H      0.18639482    -0.35447757     2.15690679
      20
Molecule       6864 -1871.11526481   CC1(C)OCCCO1
C      0.08407463     1.47064361     0.00917343
C     -0.06626974    -0.04467792     0.00246801
C     -1.54704629    -0.46071665     0.01439762
O      0.58700264    -0.48729879    -1.18076263
C      0.82237229    -1.88616861    -1.25460407
C      1.59371965    -2.36611585    -0.02588344
C      0.84608433    -1.89946964     1.22246193
O      0.60946841    -0.49991619     1.16817037
H      1.14583728     1.72442368     0.00033766
H     -0.39275472     1.89952373    -0.87509628
H     -0.37563227     1.88993054     0.90700693
H     -2.04872806    -0.05556285    -0.86809235
H     -1.68375156    -1.54411495     0.00994831
H     -2.03174438    -0.06501539     0.91056205
H     -0.12367081    -2.44275423    -1.34957610
H      1.38857624    -2.04389156    -2.17685021
H      1.69332681    -3.45729211    -0.03269321
H      2.59736196    -1.92779041    -0.03313952
H     -0.09801606    -2.45715465     1.32954995
H      1.42982975    -2.06702226     2.13195042
      22
Molecule       6865 -2061.85367052   CC1(O)CCCCC1
C     -0.02390795     1.55252838     0.00128352
C     -0.00737772     0.02075217    -0.00803612
O     -1.35504498    -0.47278226     0.05766238
C      0.69113563    -0.51686786    -1.27432680
C      0.77837943    -2.04910929    -1.28704805
C      1.47953795    -2.57439126    -0.02699262
C      0.78523557    -2.06216723     1.24230590
C      0.68681315    -0.53000849     1.24896019
H      0.99081194     1.96384595     0.00425074
H     -0.53624927     1.94122545    -0.88758541
H     -0.55161382     1.92129436     0.88587718
H     -1.81949533    -0.15982509    -0.72608401
H      0.15510421    -0.15364510    -2.16222967
H      1.70036840    -0.08703800    -1.32880117
H     -0.23655827    -2.46095066    -1.33296626
H      1.30224889    -2.38606756    -2.18859145
H      1.49985277    -3.67009311    -0.03313192
H      2.52823214    -2.24329236    -0.02949895
H     -0.22577680    -2.48067600     1.29771807
H      1.32168324    -2.40224496     2.13536153
H      1.69228717    -0.09351662     1.30521488
H      0.13682257    -0.18542175     2.13159393
      20
Molecule       6866 -1871.67312072   CC1(O)CCCOC1
C     -0.03527603     1.57305368     0.00798288
C      0.01028050     0.05008256    -0.00048945
O     -1.34241531    -0.40772893     0.06312346
C      0.69445022    -0.49751254    -1.27269097
C      0.80916751    -2.02806723    -1.21563098
C      1.42231553    -2.46968428     0.11490922
O      0.71700817    -1.91985670     1.22465992
C      0.76109071    -0.49854337     1.22244525
H      0.97087543     2.00016841    -0.04786592
H     -0.61095393     1.93448606    -0.84932419
H     -0.52223525     1.93592239     0.91800347
H     -1.30922283    -1.29501879     0.44195643
H      0.12062944    -0.18488772    -2.15097282
H      1.69486822    -0.05320884    -1.36051999
H     -0.18734075    -2.47325843    -1.31688794
H      1.41487396    -2.40693830    -2.04630247
H      1.38111280    -3.55575852     0.23723318
H      2.48061791    -2.16169050     0.16660704
H      1.80499655    -0.14524169     1.23175504
H      0.27057755    -0.17375662     2.14486051
      20
Molecule       6867 -1870.54234866   CC1(O)CCOCC1
C     -0.01847630     1.55603782     0.00330343
C     -0.00347459     0.02574139    -0.00660345
O     -1.34779250    -0.47287202     0.05611766
C      0.70727801    -0.52454966    -1.26060745
C      0.84295584    -2.04774913    -1.19130545
O      1.52936357    -2.45366346    -0.01985434
C      0.83834876    -2.05950901     1.15615941
C      0.69425176    -0.53816092     1.24214322
H      0.99659767     1.96561625     0.00803948
H     -0.52915346     1.94424130    -0.88678473
H     -0.54768983     1.92371391     0.88750873
H     -1.81802319    -0.15058288    -0.72033179
H      0.14985625    -0.23617529    -2.16236708
H      1.70449922    -0.07601795    -1.33982193
H     -0.15696660    -2.50830611    -1.22523475
H      1.42442617    -2.42791335    -2.03640805
H     -0.15727232    -2.52716061     1.18651051
H      1.42374263    -2.44322012     1.99682513
H      1.68785041    -0.08512956     1.32958734
H      0.11774357    -0.26521043     2.13285166
      18
Molecule       6868 -1684.55418963   CC1(O)COCOC1
C     -0.01946404     1.56857376     0.01452356
C      0.01255139     0.04773746    -0.01682610
O     -1.33623401    -0.40189178    -0.05186529
C      0.75717994    -0.48676647    -1.25421205
O      0.80870987    -1.91111338    -1.20914975
C      1.44844093    -2.35225556    -0.04004142
O      0.76450689    -1.96010727     1.12147642
C      0.71015244    -0.53886574     1.22435218
H      0.99094075     1.98733480     0.04204169
H     -0.53343285     1.95210867    -0.87162563
H     -0.56619233     1.91506056     0.89632061
H     -1.29746879    -1.36625968    -0.07131412
H      0.21623305    -0.22058246    -2.16526756
H      1.77729150    -0.07205906    -1.30614499
H      1.44806275    -3.44358462    -0.06298842
H      2.48589904    -1.96660568    -0.01225982
H      1.72722194    -0.12750585     1.33232887
H      0.13481497    -0.31077725     2.12460808
      18
Molecule       6869 -1756.94681952   CC1(C)C(O)C1C#C
C     -0.10622319     1.55624044    -0.04924851
C     -0.01618551     0.04604117    -0.03146694
C     -1.23489474    -0.67772360    -0.56929247
C      1.32537124    -0.60211323    -0.24802271
O      2.45657056     0.17910133    -0.45394109
C      0.69619628    -0.64815544     1.14692973
C      1.34594344     0.09573144     2.18024725
C      1.96206576     0.71446715     3.01105131
H      0.82596051     2.01918924     0.27518380
H     -0.31891658     1.90598689    -1.06549318
H     -0.91252971     1.90683550     0.60393211
H     -1.43756542    -0.37506191    -1.60297836
H     -1.09786188    -1.76406737    -0.56069709
H     -2.12516155    -0.44902839     0.02753490
H      1.34983556    -1.54225344    -0.79714715
H      2.89150318     0.31182919     0.39851085
H      0.27835395    -1.60086653     1.45970588
H      2.46195585     1.26524567     3.76905315
      17
Molecule       6870 -1674.68095565   CC1(C)C(O)C1C#N
C     -0.12311007     1.57099540    -0.01347655
C     -0.00949092     0.06024157    -0.01745119
C     -1.22779220    -0.67243128    -0.54561936
C      1.33118665    -0.56144369    -0.25763666
O      2.39963467     0.28981832    -0.49321376
C      0.72069400    -0.63033867     1.15082638
C      1.33434060     0.13018209     2.19661543
N      1.85174233     0.73039264     3.04075207
H      0.78862897     2.04672935     0.34754405
H     -0.31308375     1.93175672    -1.02993610
H     -0.95751684     1.88978331     0.61956968
H     -1.43937453    -0.36654603    -1.57603624
H     -1.08653618    -1.75778125    -0.54065413
H     -2.11148640    -0.44593314     0.06047686
H      1.36190484    -1.50850279    -0.79758152
H      3.16422559    -0.01861960     0.00604986
H      0.33032846    -1.59098732     1.47144157
      17
Molecule       6871 -1616.96263469   CC1(N)C(N)C1C#N
C     -0.15546813     1.52399518    -0.09213312
C     -0.03108486     0.01439115    -0.06614355
N     -1.10571065    -0.74488545     0.53115294
C      0.67974029    -0.71153924    -1.19024532
N      1.29897146    -0.07784903    -2.31723600
C      1.34035951    -0.62987066     0.18469814
C      2.50293228     0.19023919     0.34573452
N      3.43699403     0.86797056     0.44529444
H      0.70198587     2.00946665    -0.56318930
H     -1.05676361     1.81452599    -0.64501661
H     -0.24436371     1.92154544     0.92475219
H     -1.28103333    -0.42492709     1.48047398
H     -1.96685193    -0.59565218     0.01106856
H      0.26723753    -1.69557762    -1.40028854
H      0.64579749     0.50200783    -2.83183997
H      2.09218278     0.49537251    -2.05253521
H      1.33046024    -1.53550350     0.77940843
      16
Molecule       6872 -1553.15809939   CC1(N)C(O)C1C#N
C     -0.08599112     1.53652867    -0.12388835
C      0.03224227     0.02791430    -0.05221661
N     -1.06326402    -0.77443913    -0.54694131
C      1.37427588    -0.61468834    -0.21925798
O      2.45375853     0.22100424    -0.45583502
C      0.71310687    -0.61785372     1.16795730
C      1.29056665     0.18081611     2.20470080
N      1.77820848     0.81361362     3.04273850
H      0.80980477     2.03634406     0.24655802
H     -0.24033342     1.84552556    -1.16363639
H     -0.94439538     1.87881678     0.46403654
H     -1.92673157    -0.50972994    -0.07951516
H     -1.20171507    -0.59072354    -1.53771830
H      1.39280770    -1.58180897    -0.71915574
H      3.19985618    -0.06948755     0.08063517
H      0.28462225    -1.55935641     1.49175046
      16
Molecule       6873 -1553.03322500   CC1(O)C(N)C1C#N
C     -0.08580752     1.58701324     0.06855172
C     -0.02270259     0.08141736    -0.03361553
O     -1.14010465    -0.58398886     0.47811495
C      0.57429558    -0.61087632    -1.20160880
N      1.05451767     0.09272641    -2.34710588
C      1.31884187    -0.66569145     0.17331848
C      2.53530179     0.06509334     0.31597879
N      3.51163569     0.68601482     0.38620050
H      0.82859120     2.07006289    -0.28171576
H     -0.93157822     1.96301884    -0.51384540
H     -0.22429370     1.88713270     1.11369250
H     -1.23462141    -0.34083834     1.40688258
H      0.09351315    -1.55163658    -1.44937956
H      1.52935537     0.95233396    -2.09248693
H      1.73140649    -0.47403818    -2.84884024
H      1.25388618    -1.59869376     0.72177820
      16
Molecule       6874 -1570.08516731   CC1(O)C(O)C1C#C
C     -0.11975598     1.58868566    -0.08817013
C     -0.01307383     0.08649091    -0.03053336
O     -1.15185794    -0.61885585    -0.44820031
C      1.30865790    -0.60319877    -0.24856302
O      2.45911029     0.14897988    -0.45004472
C      0.65971893    -0.61802166     1.14438064
C      1.31455129     0.10722880     2.18705611
C      1.93669457     0.70643854     3.02696464
H      0.81138602     2.06155057     0.22548202
H     -0.32791836     1.90882739    -1.11607817
H     -0.93388357     1.93920946     0.55262800
H     -1.26199778    -0.46334270    -1.39365967
H      1.28259187    -1.54725572    -0.79021713
H      2.92447291     0.22207609     0.39354925
H      0.18517981    -1.55086308     1.43129599
H      2.44213329     1.24172164     3.79234681
      15
Molecule       6875 -1487.47040817   CC1(O)C(O)C1C#N
C     -0.05732048     1.58035713    -0.05018792
C      0.00866674     0.07451560     0.00115563
O     -1.16080791    -0.59910100    -0.37072047
C      1.29775569    -0.64786928    -0.26060827
O      2.42156857     0.11762859    -0.52543477
C      0.69587743    -0.64339218     1.15922747
C      1.36823252     0.08630873     2.19022735
N      1.94031764     0.66253771     3.01513911
H      0.88665636     2.03030898     0.25836126
H     -0.26609192     1.90835741    -1.07518049
H     -0.85929226     1.94309967     0.59840043
H     -1.34036416    -0.39089445    -1.29518012
H      1.22361411    -1.60163625    -0.78239394
H      3.16371820    -0.22130567    -0.01161778
H      0.21377709    -1.56141595     1.47668405
      20
Molecule       6876 -1943.63088655   CC1C(C#C)C1(C)C
C     -0.12767369     1.54453430    -0.05754355
C      0.02954053     0.04426030     0.04410148
C      1.38508945    -0.63746976    -0.17654509
C      2.56852849     0.13313898    -0.41318701
C      3.56654583     0.77447058    -0.62005974
C      0.70130867    -0.65767858     1.19773616
C      1.30858978     0.13824693     2.33612438
C      0.11933870    -1.99138451     1.62923267
H      0.77532146     2.07448340     0.25133289
H     -0.33741463     1.83688347    -1.09194315
H     -0.96006863     1.89443350     0.56296338
H     -0.80031562    -0.50827862    -0.39143721
H      1.35432753    -1.57697499    -0.72230684
H      4.44983731     1.33416491    -0.80284768
H      1.81539534     1.04107409     1.99250238
H      0.53653284     0.42973979     3.05767390
H      2.04919074    -0.46750519     2.87034467
H      0.88227570    -2.62127858     2.10127420
H     -0.68786998    -1.84649677     2.35727783
H     -0.29441176    -2.54465125     0.78030112
      18
Molecule       6877 -1757.85733576   CC1C(C#C)C1(C)O
C     -0.14124589     1.53987394    -0.03977864
C      0.02737090     0.04330423     0.07560452
C      1.38637721    -0.64120544    -0.16439045
C      2.56773583     0.11986732    -0.42958260
C      3.56626283     0.75622943    -0.65031713
C      0.71167766    -0.63312275     1.21798685
C      1.32533194     0.12252478     2.37180916
O      0.09109866    -1.83683809     1.58519446
H      0.76161353     2.07844971     0.25643726
H     -0.36046662     1.81897996    -1.07550787
H     -0.97071890     1.88919953     0.58430417
H     -0.80263012    -0.53876653    -0.31473684
H      1.32659119    -1.59850626    -0.67380359
H      4.44926030     1.31120094    -0.84844396
H      1.82171674     1.03711220     2.04422837
H      0.55687406     0.37731573     3.10834995
H      2.08173553    -0.49631215     2.87013977
H      0.75939016    -2.40276727     1.98885394
      19
Molecule       6878 -1862.24981103   CC1C(C#N)C1(C)C
C     -0.10839835     1.54637468    -0.06920687
C      0.03156234     0.04494595     0.04450514
C      1.37577502    -0.65635855    -0.18333627
C      2.55873769     0.11985478    -0.41345311
N      3.51248956     0.75148570    -0.59323027
C      0.70071441    -0.65784665     1.19614020
C      1.32796866     0.13579300     2.32623265
C      0.11533353    -1.98846457     1.63366149
H      0.79465431     2.07372054     0.24441806
H     -0.30904795     1.83289630    -1.10647224
H     -0.94239776     1.90369708     0.54407276
H     -0.80136362    -0.50311777    -0.38984401
H      1.35693216    -1.59028575    -0.73591934
H      1.83807840     1.03615623     1.98038788
H      0.56263252     0.43346068     3.05161343
H      2.06695952    -0.47571524     2.85487630
H      0.88097449    -2.62329637     2.09326694
H     -0.67780182    -1.83435106     2.37425092
H     -0.31734429    -2.53750638     0.79155297
      17
Molecule       6879 -1676.26227951   CC1C(C#N)C1(C)O
C     -0.11853694     1.54202264    -0.05130147
C      0.03043427     0.04415591     0.07728197
C      1.37656918    -0.66019733    -0.17107386
C      2.55913970     0.10366656    -0.42951048
N      3.51587585     0.72874754    -0.61850518
C      0.70920164    -0.63285487     1.22010333
C      1.34585691     0.12006589     2.36342408
O      0.08390686    -1.82799664     1.58927469
H      0.78558235     2.07595601     0.24970972
H     -0.32705503     1.81500408    -1.09037933
H     -0.94961975     1.90100390     0.56432794
H     -0.80450535    -0.53179368    -0.31125645
H      1.32759014    -1.61363275    -0.68510763
H      1.84228564     1.03359681     2.03261785
H      0.58654757     0.37861661     3.10762866
H      2.10449171    -0.50304458     2.85194541
H      0.73257548    -2.37979917     2.04179037
      19
Molecule       6880 -1814.20203850   CN1C(C#C)C1(C)C
C     -0.25534866     1.47944447     0.01518977
N      0.03286600     0.05293443     0.08244478
C      1.37843921    -0.43320988    -0.29099514
C      2.42822655     0.46799805    -0.67585916
C      3.30499860     1.21164548    -1.03315846
C      0.88055823    -0.49782627     1.13730966
C      1.50709264     0.39225190     2.19368003
C      0.40942130    -1.84250561     1.65879195
H      0.60127812     2.13956636     0.20130507
H     -0.64210101     1.70654246    -0.98311738
H     -1.04101729     1.70983137     0.74144950
H      1.35487766    -1.35300620    -0.87359794
H      4.08433207     1.86174651    -1.34564730
H      1.96844334     1.28645814     1.77386840
H      0.75514860     0.69776894     2.93018942
H      2.28594411    -0.16007071     2.72937161
H      1.24520317    -2.41839203     2.07119491
H     -0.32983721    -1.70524891     2.45652285
H     -0.06095818    -2.42242559     0.86144430
      18
Molecule       6881 -1731.64250019   CN1C(C#N)C1(C)C
C     -0.24955446     1.48502595     0.00057155
N      0.02960573     0.05551561     0.08531783
C      1.35578343    -0.44948986    -0.30340951
C      2.40959187     0.45895680    -0.67967364
N      3.24703538     1.19161295    -0.99868887
C      0.87951197    -0.49704544     1.13438703
C      1.53371712     0.39157469     2.17581946
C      0.40863648    -1.83832763     1.66399334
H      0.60985765     2.14119053     0.18681394
H     -0.62899347     1.70205165    -1.00208184
H     -1.03721923     1.72425897     0.72077132
H      1.34033500    -1.35995219    -0.89806705
H      1.98138439     1.29131440     1.75269751
H      0.79754046     0.69024488     2.93008444
H      2.32622990    -0.16130003     2.68936915
H      1.24863447    -2.41983680     2.05819169
H     -0.31071327    -1.69194863     2.47740604
H     -0.08456593    -2.41375027     0.87752607
      18
Molecule       6882 -1731.00746060   CC1(C)C(O)C1C=O
C     -0.04023289     1.55434679    -0.10356013
C      0.02249971     0.03876908    -0.03495833
C     -1.21756248    -0.65733363    -0.56441942
C      1.32944165    -0.64525053    -0.22143562
O      2.44236113     0.15535354    -0.47395511
C      0.69245163    -0.65142866     1.17931952
C      1.29978463     0.11908972     2.28260950
O      1.24479100    -0.21774472     3.44379395
H      0.91407144     2.02247114     0.13743613
H     -0.30872083     1.86294767    -1.11995582
H     -0.80586794     1.94387641     0.57538660
H     -1.40097799    -0.37320506    -1.60702383
H     -1.12125609    -1.74642144    -0.52366282
H     -2.10052962    -0.37744247     0.02040380
H      1.32935037    -1.60538125    -0.73833405
H      3.22283006    -0.28917124    -0.12625640
H      0.24135375    -1.58218015     1.50902769
H      1.83690893     1.04308486     1.98517604
      16
Molecule       6883 -1543.68898150   CC1(O)C(O)C1C=O
C     -0.05136796     1.59128807    -0.12590227
C      0.01362241     0.08548712    -0.01915721
O     -1.15437843    -0.58093925    -0.41703367
C      1.29369145    -0.64780662    -0.22439515
O      2.43360620     0.10781829    -0.49103371
C      0.65569750    -0.61527492     1.18228255
C      1.28993506     0.14197283     2.28246535
O      1.23438092    -0.19019523     3.44355813
H      0.90069741     2.05906301     0.12772974
H     -0.28847023     1.87409601    -1.15866090
H     -0.83641492     1.98757070     0.52392847
H     -1.29430347    -0.39571262    -1.35345197
H      1.22622155    -1.60828896    -0.73399640
H      3.19790295    -0.35065951    -0.12491216
H      0.15132057    -1.52244132     1.49589334
H      1.85077512     1.05025839     1.97770379
      20
Molecule       6884 -1917.80761689   CC1C(C=O)C1(C)C
C     -0.21614843     1.02084780    -1.82942476
C     -0.04169930    -0.16572401    -0.90370881
C      1.32907501    -0.63255790    -0.38723203
C      2.57554043     0.09593244    -0.69738060
O      3.64578092    -0.44500245    -0.85529765
C      0.25380563    -0.06928418     0.56235724
C      0.45718302     1.27674528     1.23697298
C     -0.39688540    -1.09450317     1.47504799
H      0.39929821     1.87930206    -1.55361871
H      0.04084855     0.75001033    -2.85882351
H     -1.26022456     1.35246377    -1.82506769
H     -0.68003372    -1.00332913    -1.17680264
H      1.48796202    -1.70557877    -0.34074974
H      2.48964568     1.20082367    -0.78414580
H      0.89058946     2.03419130     0.58218608
H     -0.50413549     1.66304864     1.59490092
H      1.11559719     1.17589010     2.10668423
H      0.21158854    -1.26916016     2.36949975
H     -1.38249033    -0.74566492     1.80578011
H     -0.53335291    -2.05469760     0.96882207
      18
Molecule       6885 -1731.97131515   CC1C(C=O)C1(C)O
C     -0.26274849     1.02881848    -1.80828524
C     -0.06383610    -0.15307073    -0.88354737
C      1.32325995    -0.63635008    -0.41269903
C      2.57207633     0.07062699    -0.75135180
O      3.64683133    -0.47424769    -0.86070509
C      0.27281738    -0.04438357     0.55853767
C      0.50417112     1.27288889     1.26358526
O     -0.38841415    -0.99196294     1.34962451
H      0.36059510     1.88783535    -1.55054403
H     -0.03223112     0.75354427    -2.84240415
H     -1.30604984     1.35991602    -1.77559754
H     -0.72419958    -0.98968352    -1.09410655
H      1.44455063    -1.71147398    -0.33451778
H      2.48297623     1.16921750    -0.90398777
H      0.98238639     2.01727852     0.62428460
H     -0.45222397     1.67660373     1.61043648
H      1.14930320     1.13122649     2.13885955
H      0.15620057    -1.16730076     2.12587355
      19
Molecule       6886 -1804.45618893   CC1N(C=O)C1(C)C
C      0.07015420     1.37342011    -0.31634673
C     -0.04529529    -0.09831514     0.00655540
N      1.05524584    -1.01294820    -0.22191970
C      2.25181632    -0.75477360    -0.84512853
O      2.38245029    -0.13183278    -1.87447278
C      0.65606405    -0.79002563     1.16307790
C      1.58101767    -0.01938384     2.08566418
C     -0.04378840    -1.96283396     1.82407815
H      1.01978248     1.80359136     0.00568154
H     -0.00356327     1.52560522    -1.39630664
H     -0.74314558     1.92413088     0.16755983
H     -1.01212715    -0.52461665    -0.26397067
H      3.09788330    -1.25714528    -0.33495920
H      2.09729495     0.79672552     1.57688403
H      1.01445695     0.40155945     2.92298670
H      2.34145503    -0.68531905     2.50792275
H      0.68583775    -2.67569973     2.22390633
H     -0.66693766    -1.61943456     2.65687844
H     -0.67783206    -2.49223165     1.10896871
      19
Molecule       6887 -1789.52648365   CN1C(C=O)C1(C)C
C     -0.34443141     1.42507460    -0.09850390
N     -0.00781240     0.01185769     0.05975416
C      1.30137247    -0.50779268    -0.37588087
C      2.40437196     0.32995447    -0.90312865
O      2.62186505     1.49700787    -0.65482891
C      0.88110888    -0.45381737     1.09719761
C      1.55328924     0.50668856     2.05963633
C      0.46837853    -1.77383328     1.72483811
H      0.49623214     2.11697943    -0.00069384
H     -0.78529240     1.55893075    -1.09103415
H     -1.10987738     1.67116275     0.64410674
H      1.24188471    -1.47668846    -0.87000559
H      3.06982099    -0.22601009    -1.60178762
H      1.99898500     1.36398396     1.55713552
H      0.82100484     0.86725243     2.79132089
H      2.34051331    -0.01243285     2.61545136
H      1.34103291    -2.31957035     2.09910540
H     -0.20237952    -1.59316048     2.57277860
H     -0.06099994    -2.39858263     1.00235371
      20
Molecule       6888 -1849.45363794   CC1(C)C(O)C1CO
C      0.03168947     1.54944401    -0.16864442
C     -0.00383290     0.04530929     0.01584988
C     -1.20342402    -0.63702955    -0.61431197
C      1.30221751    -0.71229601     0.01031327
O      2.49770750    -0.00278578    -0.10833949
C      0.52427334    -0.58803762     1.30713981
C      1.15352717     0.20676139     2.43146549
O      2.49321409    -0.23196032     2.72455095
H      1.01308728     1.96096052     0.07145902
H     -0.17316082     1.79844182    -1.21597116
H     -0.72737019     2.05076914     0.44298239
H     -1.25326725    -0.42305678    -1.68826954
H     -1.15988830    -1.72432605    -0.49298476
H     -2.13989040    -0.29022406    -0.16134558
H      1.31027169    -1.68503699    -0.48361147
H      2.95553889    -0.09251417     0.74058253
H     -0.00316175    -1.48191306     1.63396463
H      1.25904928     1.26177102     2.17488774
H      0.53312540     0.15244063     3.33620126
H      2.44737542    -1.16459318     2.96099410
      18
Molecule       6889 -1663.20568999   CC1(O)C(O)C1CO
C      0.01060229     1.59730302    -0.14463805
C     -0.00729627     0.09667383     0.01981554
O     -1.15421502    -0.53951359    -0.48774456
C      1.27556983    -0.69715693    -0.04532804
O      2.48924052    -0.01663048    -0.14649063
C      0.50602543    -0.59941617     1.26523729
C      1.16261174     0.12913187     2.41709223
O      2.48357347    -0.37214415     2.68723057
H      0.98492614     2.01345115     0.11580852
H     -0.17568891     1.85151483    -1.19524279
H     -0.76826239     2.07407266     0.45867492
H     -1.15251200    -0.42198719    -1.44493004
H      1.22699820    -1.64657881    -0.57905475
H      2.95682216    -0.16393335     0.68908280
H     -0.06698765    -1.48276888     1.53286881
H      1.30932914     1.18749674     2.19578601
H      0.54001387     0.06774359     3.31947296
H      2.40186503    -1.30847735     2.89796870
      22
Molecule       6890 -2033.85796307   CC1C(CO)C1(C)C
C     -0.22823948     0.96161793    -1.95932866
C     -0.00111903    -0.19843136    -1.01037157
C      1.35677097    -0.53269253    -0.40520973
C      2.60647393     0.26002339    -0.71146577
O      3.25467862    -0.19915206    -1.89270859
C      0.22711127    -0.03536674     0.48081035
C      0.28154510     1.34712531     1.10971131
C     -0.42147776    -1.06497429     1.39112939
H      0.41435434     1.81982347    -1.74951745
H     -0.04169499     0.65974648    -2.99700450
H     -1.26512015     1.31225524    -1.90793457
H     -0.59647092    -1.07046889    -1.27381521
H      1.57234086    -1.59600090    -0.32071960
H      2.39803592     1.33721588    -0.77376584
H      3.34123597     0.12711505     0.09061068
H      2.60447283    -0.17065556    -2.60205226
H      0.70856269     2.10742296     0.45364913
H     -0.72640227     1.67986971     1.38500665
H      0.88020810     1.33038384     2.02796328
H      0.13069975    -1.16368711     2.33361121
H     -1.45050703    -0.77795205     1.63987988
H     -0.45466919    -2.05231924     0.92022141
      20
Molecule       6891 -1847.54287160   CC1C(CO)C1(C)O
C     -0.26241411     0.89998207    -1.96800097
C     -0.01501891    -0.20934825    -0.96790566
C      1.36030784    -0.48662344    -0.36905350
C      2.58135746     0.32910289    -0.72569178
O      3.05666498     0.06207104    -2.04122868
C      0.24065796     0.01070361     0.50896718
C      0.23685106     1.38369033     1.14432881
O     -0.23892769    -0.99198564     1.37806053
H      0.29240403     1.81138667    -1.73310351
H      0.04424678     0.58915674    -2.97171544
H     -1.32522845     1.16410642    -2.00575309
H     -0.58679835    -1.11342670    -1.16336819
H      1.57444017    -1.54211303    -0.21221241
H      2.36901998     1.40104012    -0.71200622
H      3.37208418     0.15329160     0.02103335
H      3.21666642    -0.88495650    -2.10554332
H      0.63423903     2.15857145     0.48595864
H     -0.78762401     1.67565049     1.40810022
H      0.82881780     1.37537601     2.06487935
H     -1.17600909    -0.82286933     1.52933264
      24
Molecule       6892 -2222.38628042   CCC1C(C)C1(C)C
C      2.11651368     2.34652048    -0.58594636
C      1.00723391     1.29639002    -0.44204415
C      1.19176363     0.12628171    -1.38986869
C      2.02201885    -1.10281750    -1.05294810
C      2.73824682    -1.28808945     0.26912684
C      0.51672813    -1.22389263    -1.22098932
C     -0.37594740    -1.49508618    -0.02250788
C      0.02002313    -1.90390854    -2.48554289
H      3.09727637     1.91931484    -0.35259294
H      2.16156630     2.73357900    -1.61001825
H      1.95016471     3.19597470     0.08430298
H      0.96731488     0.95664913     0.59733718
H      0.03509314     1.76814496    -0.63894612
H      1.27630127     0.45266616    -2.42613648
H      2.59340289    -1.50092116    -1.88959453
H      2.20022813    -0.84873008     1.11217583
H      2.87953516    -2.35193261     0.49205133
H      3.73137492    -0.82538899     0.24115629
H     -0.01891984    -1.03007196     0.89799956
H     -1.39115381    -1.12310298    -0.20589892
H     -0.45354411    -2.57314039     0.16347868
H     -0.02237134    -2.99301260    -2.35984084
H     -0.98919729    -1.56366078    -2.74908850
H      0.67447218    -1.69284341    -3.33722895
      22
Molecule       6893 -2036.57633408   CCC1C(C)C1(C)O
C     -0.54603878     0.53620508    -2.63525680
C     -0.23509900    -0.46085010    -1.51150646
C     -1.47914630    -0.89039880    -0.75955054
C     -2.36031859    -2.06743740    -1.17930227
C     -2.07554149    -2.93720857    -2.38593106
C     -1.55814361    -2.11642717     0.10690599
C     -0.38945603    -3.05715432     0.30070391
O     -2.28131839    -1.89285362     1.29866424
H      0.36656260     0.85109850    -3.15119837
H     -1.21961296     0.09688708    -3.37830566
H     -1.03304031     1.43416771    -2.23961897
H      0.28488994    -1.32766167    -1.93256933
H      0.46983384    -0.00323688    -0.80493322
H     -2.04024433    -0.05518277    -0.34624976
H     -3.42011246    -1.89620115    -1.00590130
H     -1.00649134    -3.07734220    -2.56406598
H     -2.51853912    -3.93281867    -2.26743304
H     -2.50089834    -2.49583740    -3.29439352
H      0.19924303    -3.19500322    -0.60856349
H      0.27347597    -2.67493673     1.08351319
H     -0.74213109    -4.04769366     0.61548341
H     -2.71057331    -2.72187501     1.53950188
      22
Molecule       6894 -2036.01408560   CCC1C(O)C1(C)C
C     -0.03225969     1.51940461    -0.28265240
C      0.00498970     0.05002927     0.15806365
C     -1.36201249    -0.60255093     0.09889390
C     -1.81850788    -1.35373381    -1.14016521
O     -0.91495948    -1.57467027    -2.18813557
C     -1.57927679    -2.11166691     0.14105772
C     -0.39002069    -3.05021042     0.22854814
C     -2.80533140    -2.60339857     0.88914758
H      0.95985900     1.97801007    -0.22392674
H     -0.38404759     1.61648146    -1.31626560
H     -0.70956708     2.10641432     0.34744090
H      0.70727271    -0.49891595    -0.47584949
H      0.39881075    -0.01039879     1.18070155
H     -2.13908351    -0.02076398     0.59323221
H     -2.85310612    -1.23017124    -1.46346155
H     -0.80676055    -0.74677460    -2.66784958
H      0.41655992    -2.75733511    -0.44362085
H      0.00282471    -3.08904759     1.25119750
H     -0.69156025    -4.06737936    -0.04705214
H     -3.12669858    -3.58373102     0.51742178
H     -2.59612916    -2.70640375     1.96075689
H     -3.64824506    -1.91303669     0.78225338
      20
Molecule       6895 -1849.61239783   CCC1C(O)C1(C)O
C      0.23524452     1.52200591     0.10047642
C     -0.16374319     0.05307145    -0.08732646
C      0.54633878    -0.58249654    -1.26582238
C      1.90931049    -1.22468796    -1.11767763
O      2.44935135    -1.23802101     0.17481948
C      0.69339920    -2.07209737    -1.45542501
C      0.15102620    -3.07262056    -0.46233636
O      0.55953973    -2.45796135    -2.80332027
H      1.30802324     1.60803196     0.29842110
H      0.01059520     2.11232657    -0.79484919
H     -0.30218378     1.97272304     0.94081287
H      0.06547333    -0.49786471     0.82847884
H     -1.24826686    -0.01995488    -0.23854407
H      0.41399793    -0.05331380    -2.20651089
H      2.62701343    -1.06245172    -1.92238450
H      2.96934186    -2.04185827     0.27648264
H      0.35111528    -2.76768805     0.56646638
H     -0.92845304    -3.20085827    -0.58901025
H      0.62196049    -4.05298434    -0.61539679
H      1.08335294    -3.25674094    -2.93571414
      23
Molecule       6896 -2094.01855088   CCC1N(C)C1(C)C
C      3.92225503     0.19713444     0.35136806
C      2.46200428    -0.27216826     0.40634147
C      1.94041357    -0.69301594    -0.95503194
N      2.12997515    -2.03046499    -1.53668461
C      2.81451129    -3.08029281    -0.80044997
C      0.76980619    -1.60594576    -1.17272571
C      0.03341380    -2.22833466     0.00133642
C     -0.12724292    -1.35886089    -2.37315267
H      4.58707542    -0.61068761     0.02939975
H      4.04224210     1.02410813    -0.35683254
H      4.26355922     0.54364630     1.33178658
H      2.36465623    -1.07654165     1.13999734
H      1.83112160     0.54824361     0.77328572
H      2.07621823     0.09575612    -1.69919663
H      2.69027409    -3.06996665     0.29203535
H      2.46210054    -4.05161742    -1.16366642
H      3.88712506    -3.01812399    -1.01374955
H      0.66109598    -2.39111929     0.87798357
H     -0.79834830    -1.58374793     0.30631396
H     -0.39531883    -3.19540148    -0.28727865
H     -0.59115226    -2.29312057    -2.71145543
H     -0.93226168    -0.65668240    -2.12634643
H      0.45091625    -0.95059788    -3.20535378
      23
Molecule       6897 -2095.98328303   CCN1C(C)C1(C)C
C      0.89795311     2.24850360    -0.71988837
C      1.51889723     0.98270568    -0.12972850
N      1.42242161    -0.11543321    -1.08378649
C      1.66764921    -1.50067249    -0.66522704
C      2.05269458    -1.89167038     0.74685271
C      0.29284261    -1.06053241    -1.07609967
C     -0.83060517    -0.95688454    -0.05930589
C     -0.19672300    -1.42627122    -2.46636315
H      1.36391561     2.49108411    -1.67896155
H     -0.17514033     2.11549282    -0.89233835
H      1.02740865     3.09731533    -0.04069167
H      2.58609051     1.15197897     0.06046072
H      1.05891010     0.77655067     0.84856531
H      2.23428755    -2.05981093    -1.41249763
H      1.47068538    -1.38199873     1.51614052
H      1.91541747    -2.96965901     0.88556012
H      3.11044670    -1.67177346     0.93084872
H     -0.49351424    -0.70803088     0.94747840
H     -1.55649808    -0.19470222    -0.36601371
H     -1.36771751    -1.90999402     0.00068477
H     -0.68899190    -2.40597591    -2.46634147
H     -0.92097048    -0.68825881    -2.83123980
H      0.63765312    -1.45377280    -3.17107882
      21
Molecule       6898 -1904.94555530   CN1C(CO)C1(C)C
C     -0.55410073     0.64897056    -2.07590892
N     -0.12904177    -0.31555662    -1.07097635
C      1.28791041    -0.44527918    -0.72417509
C      2.37948552     0.37067612    -1.37950867
O      2.60484630    -0.01874399    -2.73066254
C      0.29962592     0.09475535     0.27157909
C      0.31824515     1.55473148     0.69242054
C     -0.18465921    -0.83258810     1.37266924
H     -0.06859943     1.63365714    -2.03571768
H     -0.35689215     0.22726881    -3.06521910
H     -1.63326874     0.80440474    -1.97555793
H      1.59098132    -1.48839948    -0.58966943
H      2.13643816     1.43358348    -1.42441143
H      3.30013692     0.27616072    -0.78093127
H      2.76623799    -0.96815239    -2.73850585
H      0.67059297     2.23480295    -0.08340611
H     -0.68963700     1.87440449     0.98174775
H      0.96443878     1.68600188     1.56704775
H      0.47717048    -0.78847684     2.24541357
H     -1.19126084    -0.54911391     1.70172574
H     -0.22604002    -1.86382430     1.01469896
      22
Molecule       6899 -2030.17322746   COC1C(C)C1(C)C
C      0.28391051     1.19651584     0.27541690
O     -0.34042896     0.06083534    -0.28912110
C      0.42961829    -0.54390597    -1.28197098
C      1.40767170    -1.64677015    -0.90869023
C      1.64766102    -2.02855698     0.53677266
C      0.10462360    -1.96858395    -1.63856418
C     -1.02383618    -2.66861910    -0.90406974
C      0.21626456    -2.35445565    -3.10266406
H      1.23765968     0.94297164     0.75885567
H      0.47654181     1.96845699    -0.48532203
H     -0.40082618     1.60253104     1.02401992
H      0.70696222     0.13656834    -2.09052625
H      2.29739913    -1.70226745    -1.53275999
H      0.80666476    -1.74370522     1.17266441
H      1.80316158    -3.10769436     0.64607388
H      2.54127341    -1.52812179     0.92588023
H     -1.16178367    -2.28376537     0.10643442
H     -1.96939303    -2.52539411    -1.43961078
H     -0.83943849    -3.74765019    -0.84425754
H      0.42405447    -3.42596333    -3.21011183
H     -0.71558457    -2.14088670    -3.63985178
H      1.02292815    -1.80988129    -3.60391292
      20
Molecule       6900 -1843.95477246   COC1C(C)C1(C)O
C      0.02481736     1.20567275    -0.38027975
O     -0.09749638     0.07335327     0.45968583
C     -1.31051875    -0.59278092     0.29900115
C     -1.43880290    -1.70909382    -0.73662902
C     -0.30982238    -2.04933029    -1.68455191
C     -1.38138851    -2.03065447     0.73906028
C     -0.18554507    -2.70330088     1.37118649
O     -2.62319960    -2.46036400     1.24570637
H      0.99952780     1.65508419    -0.17553940
H     -0.03210710     0.93446884    -1.44332992
H     -0.76042035     1.94721674    -0.16943097
H     -2.19425922     0.02125523     0.48125111
H     -2.43800041    -1.81539005    -1.15014694
H      0.65679460    -1.72956062    -1.28797204
H     -0.25852089    -3.12711622    -1.87348165
H     -0.45234395    -1.55241249    -2.65011818
H      0.75354883    -2.29905439     0.99131364
H     -0.19352563    -2.54187418     2.45633645
H     -0.21312994    -3.78263235     1.19105466
H     -2.66095282    -2.21144345     2.17667255
      20
Molecule       6901 -1843.07500418   COC1C(O)C1(C)C
C      0.07659180     1.06401447     0.30689220
O     -0.24671978     0.01255746    -0.58461150
C     -1.43249026    -0.65355188    -0.27175510
C     -1.49657676    -2.03809154    -0.85416401
O     -0.39016821    -2.49081812    -1.57264015
C     -1.41854911    -1.86511772     0.65866103
C     -0.13354573    -2.26125285     1.35433005
C     -2.68952757    -2.12170840     1.44378006
H      1.00595401     1.51389350    -0.04992142
H     -0.71116283     1.83103040     0.31586847
H      0.22111546     0.69738574     1.33111923
H     -2.31745640    -0.01458791    -0.28077738
H     -2.43681584    -2.38358549    -1.27853797
H      0.18479974    -1.72549986    -1.70229838
H      0.74226394    -2.03060164     0.74665573
H     -0.03206058    -1.74911993     2.31813532
H     -0.12500540    -3.33942375     1.54987994
H     -2.78727457    -3.18475792     1.69381349
H     -2.69864443    -1.55474406     2.38260103
H     -3.58095702    -1.83414581     0.87588168
      18
Molecule       6902 -1655.40637480   COC1C(O)C1(C)O
C     -0.40990178     1.20615276     0.24435990
O      0.25113701    -0.00426662    -0.09748508
C      0.89255404    -0.59043861     0.99800009
C      0.13886060    -1.72753824     1.66990290
O     -1.12846354    -2.04318892     1.18003479
C      1.38373422    -2.00321959     0.83512978
C      1.29381116    -2.72271336    -0.48774063
O      2.57026097    -2.21843616     1.56032645
H      0.30728702     1.96011960     0.59753315
H     -0.89396062     1.57240930    -0.66363048
H     -1.16705576     1.05087895     1.02483022
H      1.50577497     0.08171850     1.59610828
H      0.21897446    -1.85032648     2.74629724
H     -1.28163233    -1.45689171     0.42677302
H      0.36557469    -2.48984990    -1.01093501
H      2.13429336    -2.44111485    -1.12889947
H      1.32742182    -3.80735985    -0.33117168
H      2.54671208    -3.12326946     1.89319310
      20
Molecule       6903 -1949.41589635   CC#CC1CC1(C)C
C      0.09292840     1.49510664     0.01432580
C      0.04005985     0.04006140     0.02882526
C      0.00051878    -1.16503387     0.04368893
C     -0.03135995    -2.59890245     0.04604527
C     -0.52907161    -3.36760152     1.26678032
C     -1.34414531    -3.38515200     0.00318210
C     -2.65038037    -2.61859418    -0.02206860
C     -1.34328991    -4.65656388    -0.82335292
H      1.11584218     1.85260174    -0.14992296
H     -0.53392678     1.91468447    -0.78090922
H     -0.25279026     1.91751929     0.96471368
H      0.79286960    -3.06641304    -0.48710743
H      0.01877453    -4.26034723     1.55034085
H     -0.89057062    -2.77577177     2.10033065
H     -2.58180467    -1.69080410     0.55053015
H     -2.93057466    -2.35494182    -1.04850818
H     -3.46064004    -3.22472030     0.39961554
H     -2.10360806    -5.35824940    -0.45993845
H     -1.56442200    -4.44371711    -1.87571870
H     -0.37481166    -5.16489149    -0.78039130
      18
Molecule       6904 -1762.68602113   CC#CC1CC1(C)O
C      0.09992068     1.49579345     0.03132933
C      0.03806909     0.04117844     0.03194477
C     -0.00834970    -1.16344783     0.03007076
C     -0.05086627    -2.59625281     0.02137642
C     -0.52625492    -3.37881114     1.25103109
C     -1.35789428    -3.36346841    -0.00179182
C     -2.68278716    -2.64179684    -0.04251544
O     -1.28779921    -4.50324131    -0.82050998
H      1.06910080     1.84934767    -0.33820996
H     -0.67532266     1.93184648    -0.60900525
H     -0.03549160     1.90352606     1.03955439
H      0.73630164    -3.08605070    -0.54432547
H      0.01452497    -4.28944007     1.48240061
H     -0.86134627    -2.80171444     2.10552105
H     -2.64430424    -1.71343846     0.53174814
H     -2.94816612    -2.39819568    -1.07589085
H     -3.47801455    -3.27097765     0.37583770
H     -1.87341917    -5.17048527    -0.44457987
      19
Molecule       6905 -1825.44512565   CC#CC1NC1(C)C
C      0.12445015     1.50131084     0.04161664
C      0.04772813     0.04791197     0.04915497
C     -0.01632272    -1.15517107     0.06714480
C     -0.07075108    -2.59080429     0.04860010
N     -0.63143637    -3.28922250     1.23972659
C     -1.34869459    -3.37632009    -0.04054919
C     -2.67743387    -2.65282822    -0.06826345
C     -1.31403770    -4.68762637    -0.79926187
H      1.09290388     1.84553599    -0.33821741
H     -0.65451601     1.94148750    -0.59108751
H      0.00159949     1.90971227     1.05093969
H      0.79052306    -3.06149994    -0.42352542
H     -0.09546163    -4.13967332     1.40228304
H     -2.62347027    -1.72586757     0.50441277
H     -2.96686041    -2.41103113    -1.09675367
H     -3.46216906    -3.28242305     0.36582606
H     -2.01961940    -5.40404830    -0.36198904
H     -1.59626647    -4.54533660    -1.84809441
H     -0.31614771    -5.13825282    -0.77714858
      18
Molecule       6906 -1764.16380593   CC#CC1OC1(C)C
C      0.13384586     1.50589268     0.08303383
C      0.04315239     0.05396483     0.05798315
C     -0.03500652    -1.14838760     0.04556349
C     -0.08452027    -2.58466203     0.00797573
O     -0.62311000    -3.27413621     1.15457515
C     -1.34763476    -3.36215689    -0.07821042
C     -2.68265826    -2.65388155    -0.09247422
C     -1.31641188    -4.72716460    -0.73154537
H      1.16121121     1.84243367    -0.09394755
H     -0.50281307     1.95990424    -0.68439724
H     -0.18250648     1.90224897     1.05411947
H      0.81044750    -3.05792573    -0.39843385
H     -2.60572439    -1.66877637     0.37003150
H     -3.04356986    -2.53217703    -1.11938369
H     -3.42521628    -3.24281998     0.45671754
H     -2.03015033    -5.39807728    -0.24090492
H     -1.59201848    -4.66007549    -1.78930055
H     -0.32201666    -5.17375843    -0.65523343
      20
Molecule       6907 -1939.59662818   CC1(C)CC1CC#C
C      0.04874987     1.53571083    -0.14348699
C      0.00132490     0.02594303     0.00562653
C     -1.21322839    -0.60714444    -0.64975506
C      1.30085107    -0.75012740    -0.03115152
C      0.52433096    -0.64498663     1.25992853
C      1.07865018     0.12376627     2.45340392
C      1.93693896    -0.70232008     3.29848468
C      2.63303489    -1.40056444     3.98602139
H      0.95339784     1.97363533     0.28594168
H      0.02629858     1.81390421    -1.20367267
H     -0.81503176     2.01072818     0.33734348
H     -1.23457973    -0.39421135    -1.72534174
H     -1.21484906    -1.69449911    -0.52580750
H     -2.14394298    -0.22008930    -0.21763959
H      1.32770869    -1.70479596    -0.54618981
H      2.22469306    -0.18380657    -0.10398840
H     -0.01241138    -1.54212762     1.55725306
H      1.64693595     0.99727225     2.11425963
H      0.25141582     0.51866300     3.05893362
H      3.25302603    -2.00953649     4.59567305
      19
Molecule       6908 -1858.27077348   CC1(C)CC1CC#N
C      0.03818420     1.53554205    -0.12636493
C      0.00069276     0.02407590     0.00790276
C     -1.21956989    -0.61080173    -0.63523669
C      1.30310286    -0.74359755    -0.04880921
C      0.53908742    -0.65617593     1.25154721
C      1.09689432     0.11477920     2.43983725
C      2.01271846    -0.69953628     3.24198346
N      2.72890854    -1.35410805     3.86961805
H      0.95007745     1.97558394     0.28584395
H     -0.00657848     1.82169101    -1.18329027
H     -0.81825269     2.00157677     0.37535326
H     -1.25505234    -0.38856314    -1.70813198
H     -1.21355952    -1.69899500    -0.52062932
H     -2.14572920    -0.23165636    -0.18740119
H      1.33081456    -1.69631185    -0.56665481
H      2.22328713    -0.17229654    -0.12713693
H      0.01098507    -1.55755147     1.54999856
H      1.63714385     1.00866240     2.11348456
H      0.28670079     0.46097970     3.09345591
      19
Molecule       6909 -1810.36732813   CC1(C)CN1CC#C
C      1.00438370     0.55666982    -1.93515592
C      0.40343712    -0.42070974    -0.94208330
C     -1.11231466    -0.38416568    -0.87983498
C      1.11158291    -1.70310345    -0.64856338
N      1.03276325    -0.65516601     0.36659358
C      2.23529999     0.06932782     0.80089482
C      3.48445638    -0.13493147     0.06082546
C      4.51947894    -0.33365162    -0.51965136
H      2.09145237     0.48496818    -1.98709708
H      0.60201891     0.36750487    -2.93629714
H      0.73966214     1.58793600    -1.67081766
H     -1.54813857    -0.65729633    -1.84774300
H     -1.48443436    -1.07609440    -0.12082656
H     -1.46820913     0.62111736    -0.62531085
H      0.55187232    -2.60997394    -0.42923471
H      2.07068080    -1.86656134    -1.13521052
H      1.99540658     1.13945279     0.82292480
H      2.41694572    -0.22070054     1.84390887
H      5.43538965    -0.49566054    -1.03244589
      18
Molecule       6910 -1728.16484271   CC1(C)CN1CC#N
C      0.26662339     0.94033849    -1.84715835
C      0.27701225    -0.33143590    -1.01810056
C     -1.07910720    -0.71750058    -0.46083851
C      1.26624031    -1.40368495    -1.34162441
N      1.39008915    -0.63697786    -0.10079950
C      2.51244594     0.28346598     0.01429147
C      3.66606027    -0.39615404     0.61762217
N      4.58626097    -0.92077910     1.07770548
H      1.23339531     1.16447573    -2.30323769
H     -0.45968646     0.84252672    -2.66049231
H     -0.03710175     1.80170931    -1.24091158
H     -1.78762988    -0.91896367    -1.27190100
H     -0.99797582    -1.60915497     0.16438470
H     -1.49245348     0.09103502     0.15263340
H      1.01426944    -2.45394601    -1.22161102
H      1.98206632    -1.19972083    -2.13731801
H      2.85053103     0.72183953    -0.93807209
H      2.22489500     1.11585280     0.66722985
      19
Molecule       6911 -1817.98529308   CC1(C)NC1CC#C
C      0.03469147     1.52437118    -0.15870620
C     -0.03257560     0.02565787     0.06081702
C     -1.21725909    -0.64366000    -0.61036012
N      1.26917834    -0.67282456     0.03010671
C      0.51277522    -0.61798203     1.29061090
C      1.15081792     0.13288331     2.45227040
C      1.99031170    -0.73448852     3.27303283
C      2.66505600    -1.47205610     3.94031467
H      0.94518368     1.95419540     0.26161253
H      0.02935327     1.74929710    -1.23124800
H     -0.83004927     2.02596598     0.29045409
H     -1.17357776    -0.50751183    -1.69757660
H     -1.24004115    -1.71844699    -0.40306691
H     -2.16417754    -0.21469542    -0.26372712
H      1.17882874    -1.58916095    -0.40176497
H      0.00746490    -1.53018046     1.60505283
H      1.75141369     0.96170846     2.06523722
H      0.36283775     0.57425447     3.07731033
H      3.27199678    -2.11253135     4.53053279
      18
Molecule       6912 -1736.50632608   CC1(C)NC1CC#N
C     -0.00549435     1.53475578    -0.13252439
C     -0.03207943     0.03023272     0.05288100
C     -1.22384057    -0.65207090    -0.59224151
N      1.28187489    -0.63782053    -0.03064076
C      0.56420812    -0.63033795     1.25044562
C      1.22494635     0.11831433     2.40006916
C      2.14741985    -0.74017269     3.14438426
N      2.86072873    -1.43672186     3.72846119
H      0.91313116     1.97682436     0.25674263
H     -0.06045900     1.78214946    -1.19834330
H     -0.86142917     2.00649866     0.36287913
H     -1.21904303    -0.49016457    -1.67638140
H     -1.21555437    -1.73134306    -0.40952022
H     -2.16700316    -0.25210835    -0.20408568
H      1.20609457    -1.54647645    -0.48076487
H      0.08810392    -1.55753961     1.56507209
H      1.78134428     0.97888149     2.02057725
H      0.46586131     0.49534678     3.09594857
      18
Molecule       6913 -1756.43979187   CC1(C)OC1CC#C
C      0.07187729     1.49779161    -0.15477064
C     -0.06642226     0.01489066     0.11745819
C     -1.20641763    -0.65872508    -0.61878807
O      1.16392933    -0.73594099     0.11693128
C      0.44914099    -0.61719314     1.34682221
C      1.12970616     0.12432700     2.48841696
C      2.02778848    -0.73899618     3.24876661
C      2.75330800    -1.46938334     3.86815475
H      0.93684905     1.93142790     0.34884299
H      0.19247892     1.66776049    -1.23020643
H     -0.82664570     2.03569656     0.16684467
H     -1.09149035    -0.52767623    -1.70037145
H     -1.22820509    -1.73001710    -0.40558408
H     -2.16946990    -0.22398940    -0.32974842
H     -0.03446276    -1.54208589     1.66796358
H      1.68684217     0.98027286     2.09624373
H      0.35656149     0.52661318     3.15744325
H      3.40388647    -2.10724175     4.41320544
      17
Molecule       6914 -1674.20153841   CC1(C)OC1CC#N
C      0.01479057     1.52086344    -0.12304353
C     -0.06291723     0.02585076     0.10079620
C     -1.20997924    -0.66346502    -0.60856225
O      1.19159433    -0.68195153     0.02730428
C      0.52439838    -0.63188886     1.28415482
C      1.22602425     0.10567135     2.41563170
C      2.21675611    -0.73761278     3.08566412
N      2.98758313    -1.41387352     3.61758333
H      0.89214221     1.96692500     0.34751467
H      0.07295846     1.73028263    -1.19635116
H     -0.88183856     2.01719328     0.26338857
H     -1.14515574    -0.49247547    -1.68835699
H     -1.18694955    -1.74120774    -0.43180631
H     -2.17295709    -0.27142067    -0.26436280
H      0.08707546    -1.58149998     1.59788318
H      1.72604036     1.00165938     2.04047242
H      0.48681839     0.42675126     3.15983242
      18
Molecule       6915 -1753.14599467   CC1(O)CC1CC#C
C      0.07833312     1.56165574    -0.19951779
C      0.01317116     0.06445636     0.00437710
O     -1.15912300    -0.51950529    -0.51134965
C      1.26962995    -0.77813384    -0.03010676
C      0.48707114    -0.61165737     1.25851816
C      1.06293474     0.14238759     2.44863784
C      1.90823485    -0.70136248     3.28937460
C      2.59692697    -1.41105322     3.97233946
H      0.98308020     1.99940403     0.22976358
H      0.08102188     1.79854095    -1.27079555
H     -0.79285270     2.05037736     0.24879765
H     -1.13126458    -0.43378682    -1.47117967
H      1.21769830    -1.73919542    -0.52907622
H      2.22654089    -0.27118451    -0.11246613
H     -0.11706387    -1.46989386     1.53542450
H      1.64855357     1.00416582     2.10667503
H      0.24582643     0.55452351     3.05575377
H      3.20844967    -2.03188876     4.57864929
      17
Molecule       6916 -1671.58168638   CC1(O)CC1CC#N
C      0.06242787     1.56168943    -0.18018399
C      0.01127799     0.06191600     0.00935344
O     -1.16224286    -0.52770077    -0.49115828
C      1.27385720    -0.76919302    -0.04365172
C      0.50211585    -0.62234276     1.25402965
C      1.07803288     0.13465541     2.44000284
C      1.97145416    -0.70093429     3.24577881
N      2.67314600    -1.36861739     3.87572483
H      0.97168865     2.00399400     0.23516483
H      0.04555128     1.80693254    -1.24901262
H     -0.80507919     2.03934733     0.28636086
H     -1.15057435    -0.44025914    -1.45117508
H      1.22713014    -1.72908805    -0.54473765
H      2.22522274    -0.25320701    -0.13199649
H     -0.09271233    -1.48630030     1.53184486
H      1.64354211     1.01293454     2.11178203
H      0.27503268     0.50432081     3.08902006
      20
Molecule       6917 -1915.10054104   CC1(C)CC1CC=O
C      0.07505787     1.52525772    -0.16508816
C     -0.02216958     0.02145951     0.01060780
C     -1.31380233    -0.56857046    -0.52699009
C      1.23330958    -0.80914617    -0.12126160
C      0.57193911    -0.65130688     1.23427185
C      1.25261558     0.09786927     2.36642512
C      2.24213781    -0.78971152     3.09366865
O      2.25820992    -0.97587723     4.28309581
H      1.02873808     1.93020781     0.18275596
H     -0.02183047     1.79042120    -1.22425704
H     -0.72627954     2.04060819     0.37756445
H     -1.42060245    -0.36608742    -1.59928999
H     -1.34831907    -1.65353843    -0.38801685
H     -2.18582172    -0.13837517    -0.02034365
H      1.17624215    -1.77200725    -0.61819999
H      2.16902011    -0.28308244    -0.28677660
H      0.01452815    -1.51963498     1.57889603
H      1.81837311     0.95068693     1.96880072
H      0.53436096     0.48248762     3.09743823
H      2.98171231    -1.28778415     2.42444276
      19
Molecule       6918 -1811.20317074   CC1(C)CC1NC=O
C     -0.15783191     1.42460690     0.34827008
C      0.05033713    -0.04953180     0.06743631
C     -1.18845882    -0.78035134    -0.41201626
C      1.39393801    -0.49694269    -0.46800627
C      0.99692525    -0.83984785     0.94655128
N      1.69830898    -0.21126014     2.02815395
C      1.10480620     0.06078635     3.22428167
O     -0.07391348    -0.08195105     3.46530048
H      0.76390676     1.90614055     0.68389125
H     -0.50048489     1.94296544    -0.55426821
H     -0.91060957     1.56177979     1.13085248
H     -1.55623611    -0.35384034    -1.35239520
H     -0.98815184    -1.84253616    -0.58511450
H     -1.99117191    -0.70645042     0.32976532
H      1.43727488    -1.30347512    -1.19225529
H      2.15827226     0.26316342    -0.59893710
H      0.70677514    -1.86943951     1.14570214
H      2.70417190    -0.15366507     1.98067271
H      1.83460502     0.44692853     3.96524436
      18
Molecule       6919 -1741.16119132   CC1(C)CC1OC=O
C     -0.00747613     1.47989037     0.34240918
C      0.05458485    -0.01768922     0.11431145
C     -1.22765404    -0.64065959    -0.40415250
C      1.37284844    -0.61201868    -0.35167146
C      0.89739413    -0.85959884     1.04557256
O      1.65662121    -0.24019387     2.06910974
C      1.06573295    -0.14785859     3.27910732
O      1.60326257     0.35174467     4.22065090
H      0.92902986     1.86790874     0.74891411
H     -0.21159320     2.00139246    -0.59915957
H     -0.81077388     1.73797494     1.04274034
H     -1.48753671    -0.23300624    -1.38775326
H     -1.13584919    -1.72628938    -0.51067526
H     -2.06638455    -0.43838756     0.27198298
H      1.36608226    -1.44216337    -1.04977431
H      2.21533435     0.06283691    -0.45610357
H      0.54873105    -1.85366532     1.31379717
H      0.04979641    -0.58759421     3.29509916
      19
Molecule       6920 -1787.34212318   CC1(C)CN1CC=O
C     -0.02132572     1.56395590    -0.22807439
C     -0.00349184     0.05644172    -0.05282334
C     -1.28501261    -0.63385667    -0.47837870
C      1.29507273    -0.67232582    -0.17825087
N      0.63330731    -0.55461099     1.12184879
C      1.26410127     0.25925524     2.14440586
C      2.00168863    -0.63467483     3.13189578
O      2.95087028    -0.28309885     3.78171754
H      0.92975746     2.03094297     0.03609277
H     -0.23469259     1.81561267    -1.27222419
H     -0.80830093     2.01992728     0.38412113
H     -1.48071678    -0.47043297    -1.54407513
H     -1.22261912    -1.70875836    -0.29426609
H     -2.14159251    -0.24333536     0.08304065
H      1.33481189    -1.67202069    -0.60409470
H      2.19012423    -0.07365651    -0.34573806
H      1.96737707     1.02539390     1.78612227
H      0.48114248     0.77803214     2.71783385
H      1.56982391    -1.65663597     3.21403429
      19
Molecule       6921 -1793.60655021   CC1(C)NC1CC=O
C      0.07574787     1.51621154    -0.20586217
C     -0.05269310     0.02992769     0.05903374
C     -1.30634884    -0.59644798    -0.52187741
N      1.20618974    -0.73596557    -0.02706041
C      0.52654678    -0.60747326     1.27911762
C      1.27851222     0.12178362     2.37738238
C      2.38443751    -0.74613086     2.94265235
O      2.52469265    -1.00958549     4.10965271
H      1.03573248     1.90731802     0.13454311
H      0.00521218     1.71332856    -1.28138598
H     -0.72703611     2.07329042     0.28967222
H     -1.31932004    -0.49527587    -1.61348877
H     -1.37156758    -1.66189735    -0.27831956
H     -2.20766263    -0.10791484    -0.13547865
H      1.03885532    -1.65687830    -0.42519941
H     -0.01189202    -1.48479141     1.63739976
H      1.74888149     1.02197190     1.96544125
H      0.61046038     0.41709578     3.19203050
H      3.08160938    -1.14382579     2.17181775
      18
Molecule       6922 -1731.97006013   CC1(C)OC1CC=O
C      0.11109272     1.50968630    -0.18772841
C     -0.07609276     0.03644666     0.10022439
C     -1.26823062    -0.59808904    -0.58591868
O      1.12168320    -0.76243697     0.06085659
C      0.45419921    -0.60607734     1.32070287
C      1.22266980     0.08843952     2.42653398
C      2.37337998    -0.77280420     2.91618289
O      2.57523355    -1.04982788     4.07006789
H      1.01927619     1.90665975     0.26765856
H      0.18489274     1.66919327    -1.26882550
H     -0.74568424     2.08687778     0.17600204
H     -1.18535303    -0.48792858    -1.67254398
H     -1.32936945    -1.66420219    -0.35501363
H     -2.20037592    -0.11718601    -0.27053074
H     -0.06164820    -1.51017938     1.65303226
H      1.65312462     1.02546769     2.05538627
H      0.57004857     0.31526836     3.27509591
H      3.04076144    -1.14003618     2.10593131
      18
Molecule       6923 -1728.53695582   CC1(O)CC1CC=O
C      0.01917773     1.57466976    -0.14118466
C      0.00658073     0.06974103     0.00196771
O     -1.17752856    -0.53076373    -0.46424679
C      1.27933431    -0.73448615    -0.13897390
C      0.56983665    -0.63584583     1.20271876
C      1.19928336     0.08263069     2.38185491
C      2.13116865    -0.83390166     3.14915371
O      3.27080138    -0.57402322     3.43524543
H      0.94043050     2.01751508     0.24500140
H     -0.05902137     1.85518235    -1.19877036
H     -0.83050672     2.01838368     0.38753301
H     -1.21393108    -0.40573106    -1.41950772
H      1.22052967    -1.67764966    -0.67033265
H      2.21618761    -0.19848135    -0.25748612
H     -0.00333570    -1.51901664     1.47275671
H      1.76791715     0.96636171     2.08209129
H      0.41219199     0.40837615     3.07879412
H      1.67428957    -1.80822226     3.44342187
      17
Molecule       6924 -1623.70334140   CC1(O)CC1NC=O
C     -0.19635304     1.40675475     0.33246006
C      0.06334330    -0.05839568     0.08238714
O     -1.06505379    -0.79893193    -0.29797867
C      1.39629001    -0.52915581    -0.46290330
C      0.98698835    -0.85575013     0.95916636
N      1.70441854    -0.23458169     2.03245839
C      1.12017332     0.11236471     3.21625464
O     -0.06661924     0.06955058     3.44877605
H      0.70546847     1.91745772     0.67798697
H     -0.52884754     1.90005408    -0.58902462
H     -0.97240771     1.52008860     1.09342278
H     -1.35311538    -0.47425508    -1.15839753
H      1.39394141    -1.34504423    -1.17619491
H      2.17912386     0.20983841    -0.60203762
H      0.65088589    -1.87250136     1.14701496
H      2.71253744    -0.26230162     2.00355356
H      1.87275383     0.46238708     3.95260478
      17
Molecule       6925 -1604.24992035   CC1(O)CC1OC=N
C      0.02294615     1.50858659     0.35846788
C      0.05866912     0.01236249     0.15782911
O     -1.16714178    -0.57369462    -0.19580668
C      1.32103125    -0.65365366    -0.36338005
C      0.88233950    -0.86646966     1.05718328
O      1.69929658    -0.29435248     2.04819416
C      1.12812304    -0.14262078     3.26529333
N      1.78932400     0.37537590     4.20600673
H      0.97409008     1.87921526     0.74700632
H     -0.18023426     2.02023798    -0.58971671
H     -0.77001343     1.77768804     1.06366638
H     -1.37004104    -0.31259121    -1.10137751
H      1.21623397    -1.48944043    -1.04552860
H      2.19464769    -0.02917638    -0.51433267
H      0.45857121    -1.83275342     1.31911982
H      0.09454279    -0.51041452     3.31007763
H      1.22193601     0.40786799     5.05052219
      16
Molecule       6926 -1554.13764167   CC1(O)CC1OC=O
C      0.00036403     1.50652836     0.31886642
C      0.05470023     0.00907706     0.13131609
O     -1.15691063    -0.59131539    -0.24268475
C      1.33421111    -0.65240297    -0.35120891
C      0.85974690    -0.85538875     1.05932798
O      1.64878603    -0.26172773     2.07056608
C      1.06129323    -0.11889091     3.28041252
O      1.62562904     0.37023153     4.21100870
H      0.94321007     1.89389190     0.71131007
H     -0.20006500     2.00604739    -0.63608494
H     -0.80267243     1.77246602     1.01377609
H     -1.34694515    -0.33598200    -1.15268910
H      1.25307841    -1.49656165    -1.02617613
H      2.20752636    -0.02394057    -0.48649343
H      0.43982338    -1.82124130     1.32408895
H      0.02490234    -0.50579420     3.30201555
      22
Molecule       6927 -2033.96903224   CC1(C)CC1CCO
C      0.01934049     1.53930953    -0.13066871
C      0.00137427     0.02874767     0.01519010
C     -1.20837339    -0.62581989    -0.62757633
C      1.31321353    -0.72209547    -0.04389971
C      0.55230793    -0.63060393     1.26394573
C      1.10913675     0.12697729     2.45060321
C      2.06178247    -0.72687466     3.28157592
O      2.52199176     0.06357000     4.36822943
H      0.91759490     1.99015013     0.29780726
H     -0.01530406     1.82059015    -1.18988955
H     -0.84953674     1.99608256     0.35847241
H     -1.25164619    -0.40581101    -1.70119510
H     -1.18475882    -1.71403814    -0.51201598
H     -2.14066419    -0.26251786    -0.17836873
H      1.34898885    -1.67328586    -0.56548847
H      2.22404672    -0.13655983    -0.13121116
H      0.02597719    -1.54054960     1.54907853
H      1.65119778     1.02237355     2.12979635
H      0.29718915     0.47095628     3.10379835
H      1.53676288    -1.62826121     3.63899172
H      2.89780337    -1.06723345     2.64998552
H      3.12770238    -0.46885271     4.89169224
      21
Molecule       6928 -1908.37614957   CC1(C)CN1CCO
C      0.02718659     1.53357110    -0.21370027
C      0.06890915     0.02862287    -0.02126347
C     -1.16746392    -0.69516798    -0.51862856
C      1.38616482    -0.66909524    -0.05290810
N      0.64147557    -0.54904208     1.20415498
C      1.19103619     0.31220298     2.25028130
C      1.75226419    -0.56762744     3.36730139
O      2.74953480    -1.45617753     2.89549792
H      0.94945976     2.02421053     0.10409312
H     -0.12875293     1.77118084    -1.27133897
H     -0.80546217     1.97585486     0.34618161
H     -1.29803887    -0.55115077    -1.59720296
H     -1.09471803    -1.76599606    -0.31490088
H     -2.06685544    -0.31669991    -0.01910373
H      1.47255596    -1.67179130    -0.46667368
H      2.28035035    -0.05755956    -0.16654166
H      1.98642634     0.97884643     1.88215731
H      0.38831009     0.93949655     2.65801987
H      2.22623957     0.05758678     4.13169124
H      0.92452091    -1.11580711     3.84247409
H      2.31472543    -2.02429691     2.25017337
      21
Molecule       6929 -1912.52147712   CC1(C)NC1CCO
C      0.04512284     1.53383528    -0.15528850
C     -0.02683979     0.03610683     0.06654819
C     -1.18805489    -0.63648418    -0.64126208
N      1.27595468    -0.66120722     0.07103492
C      0.47931180    -0.60099888     1.31680801
C      1.08534890     0.12638978     2.49442974
C      2.13242764    -0.72485819     3.20488643
O      2.62349101     0.01935930     4.31024883
H      0.94612316     1.96230374     0.28534235
H      0.06311484     1.75593033    -1.22844594
H     -0.82862038     2.03620815     0.27492079
H     -1.11095581    -0.50333031    -1.72707811
H     -1.21628806    -1.71098667    -0.43191954
H     -2.14624988    -0.20849828    -0.32548749
H      1.18690333    -1.57745277    -0.36210964
H     -0.04059950    -1.51872445     1.59766281
H      1.56111109     1.05676359     2.17420850
H      0.29957550     0.39254658     3.21234836
H      1.67998482    -1.67521008     3.53601377
H      2.93557987    -0.97229280     2.49454264
H      3.33187136    -0.48496799     4.72033833
      20
Molecule       6930 -1851.64552851   CC1(C)OC1CCO
C      0.08306131     1.52177807    -0.14351838
C     -0.04981792     0.03553815     0.10965827
C     -1.14506673    -0.64477382    -0.68636850
O      1.18747418    -0.69869672     0.15689760
C      0.41058410    -0.59721001     1.36172343
C      1.03807085     0.10782131     2.53854983
C      2.16416500    -0.71934356     3.15290502
O      2.65989920    -0.00511411     4.27489155
H      0.93506173     1.95103234     0.38471006
H      0.22494644     1.70569533    -1.21421136
H     -0.82492952     2.05045111     0.16654794
H     -0.97489386    -0.51158664    -1.76043420
H     -1.17179970    -1.71664411    -0.47580595
H     -2.12479010    -0.21656792    -0.44776053
H     -0.08270553    -1.53665613     1.62880890
H      1.44118988     1.08188611     2.25150351
H      0.27255251     0.28381165     3.30464160
H      1.78124126    -1.71058488     3.44765385
H      2.94645093    -0.88076599     2.39651742
H      3.40660253    -0.49241982     4.63462241
      20
Molecule       6931 -1847.72986942   CC1(O)CC1CCO
C      0.02303715     1.56259550    -0.17087253
C      0.01285837     0.06247150     0.01757785
O     -1.14747318    -0.55822151    -0.48501895
C      1.29362416    -0.73821130    -0.05139729
C      0.53051611    -0.60229963     1.25968466
C      1.10835401     0.14787563     2.43937709
C      2.01560906    -0.73332287     3.29196532
O      2.51269352     0.05918689     4.36029720
H      0.92017717     2.02312702     0.24953238
H     -0.00383502     1.81285892    -1.23894292
H     -0.85443885     2.01498103     0.30229830
H     -1.14189913    -0.45469834    -1.44345729
H      1.25926418    -1.69373155    -0.56287698
H      2.23135020    -0.19884429    -0.14978408
H     -0.04993266    -1.48219140     1.52680977
H      1.69244839     1.01256702     2.10614434
H      0.30610471     0.53847414     3.07749943
H      1.44507677    -1.59835341     3.66821985
H      2.83457090    -1.12987883     2.67073700
H      3.08016725    -0.49315907     4.90547893
      24
Molecule       6932 -2223.18823753   CCCC1CC1(C)C
C     -0.18526675     1.54121457     0.04639176
C     -0.17283752     0.02047669    -0.12762451
C      0.92446016    -0.46901727    -1.08359464
C      0.93370801    -1.97642360    -1.23869778
C      0.03712350    -2.67271503    -2.24149228
C      1.54002661    -2.71508566    -2.41514459
C      2.16139480    -1.95053478    -3.56975037
C      2.24146151    -4.02752834    -2.11412371
H      0.77035290     1.90291496     0.44257106
H     -0.35740677     2.04886894    -0.90953103
H     -0.97276432     1.85894813     0.73710953
H     -0.03826958    -0.45947135     0.85086973
H     -1.14806947    -0.31922521    -0.49871058
H      0.78646801     0.01382540    -2.05853191
H      1.90162450    -0.12819201    -0.71241500
H      1.04276535    -2.49654906    -0.28785217
H     -0.48114946    -3.57904246    -1.94460659
H     -0.53010781    -2.04391094    -2.92211314
H      1.61779429    -1.03201581    -3.80378835
H      3.20117295    -1.67712758    -3.35228517
H      2.16807523    -2.56700749    -4.47662761
H      2.22591389    -4.69270436    -2.98618496
H      3.29166731    -3.86282684    -1.84369450
H      1.76298869    -4.55673981    -1.28399849
      22
Molecule       6933 -2036.98233271   CCCC1CC1(C)O
C      0.03160494     1.52993007    -0.15251933
C      0.16986202     0.00796957    -0.06539347
C      0.50251789    -0.48626436     1.34939935
C      0.63954608    -1.99228562     1.42458284
C      1.95325218    -2.69029485     1.10277536
C      1.38611654    -2.71904948     2.50478289
C      2.08480764    -2.00487911     3.63989302
O      0.74553202    -3.90915714     2.90311502
H      0.96192088     2.03006461     0.13972578
H     -0.21296542     1.85189559    -1.16963680
H     -0.76025590     1.89488664     0.51131707
H     -0.76181418    -0.46560082    -0.40166397
H      0.94981498    -0.33477355    -0.75705035
H      1.42995078    -0.00553105     1.68549350
H     -0.28198813    -0.15104789     2.04221838
H     -0.24232500    -2.53648466     1.09477314
H      1.91474628    -3.60939995     0.52860671
H      2.82415370    -2.06882627     0.91417584
H      2.55312078    -1.07344115     3.31267781
H      1.37706945    -1.77489774     4.44299557
H      2.87588611    -2.63866834     4.06038422
H      1.43011305    -4.53522534     3.16538582
      22
Molecule       6934 -2041.01659109   CCCC1OC1(C)C
C      0.09363243     1.52757314     0.23723695
C     -0.06509091     0.00559889     0.23524715
C     -1.37476230    -0.46085898    -0.41798007
C     -1.49980135    -1.96548653    -0.41687343
O     -1.77111431    -2.60728804     0.83899007
C     -2.73753870    -2.74578529    -0.21928013
C     -4.07854742    -2.09026109     0.03267658
C     -2.81907145    -4.14050413    -0.80618424
H      1.03342309     1.82931403     0.70998047
H      0.08970913     1.92945185    -0.78238045
H     -0.72373097     2.01039966     0.78453850
H      0.78385855    -0.45291192    -0.28883107
H     -0.03310553    -0.37615644     1.26236461
H     -2.22221112    -0.00601176     0.10409243
H     -1.41498133    -0.10776444    -1.45807119
H     -0.70925849    -2.46390354    -0.98663207
H     -3.97408415    -1.12504577     0.52948377
H     -4.62160380    -1.94402151    -0.90754718
H     -4.69276209    -2.73228530     0.67383536
H     -3.38519079    -4.80228469    -0.14127916
H     -3.32782749    -4.12743010    -1.77641342
H     -1.82139555    -4.56529112    -0.94094589
      23
Molecule       6935 -2096.27570244   CCCN1CC1(C)C
C      0.18978866     1.50975569     0.10678665
C     -0.00968145    -0.00468389     0.20167477
C     -1.41111857    -0.44497567    -0.22736489
N     -1.52961872    -1.89616257    -0.15407655
C     -2.06067672    -2.48011414     1.07584584
C     -2.83904488    -2.55858242    -0.19749848
C     -4.12233113    -1.75740366    -0.32905556
C     -2.83906882    -3.85427724    -0.98631851
H      1.19851586     1.79720333     0.41839714
H      0.04559954     1.86664348    -0.91930808
H     -0.52011065     2.04791746     0.74515138
H      0.72496013    -0.52666823    -0.42142664
H      0.16653230    -0.34031136     1.23155375
H     -2.15762175     0.08384385     0.39038311
H     -1.58825090    -0.14195199    -1.26765645
H     -1.53348259    -3.34858529     1.46490033
H     -2.42893843    -1.79713888     1.84225482
H     -4.12738227    -0.86011977     0.29287360
H     -4.28878770    -1.45263529    -1.36919492
H     -4.97828433    -2.37159833    -0.02907320
H     -3.63792305    -4.52238880    -0.64432003
H     -2.99981011    -3.65985371    -2.05330751
H     -1.88141703    -4.36869989    -0.87866902
      22
Molecule       6936 -2033.66029758   CCOC1CC1(C)C
C     -0.10231234     1.50113262     0.07867523
C     -0.18955645     0.01189756     0.36503348
O     -1.14554965    -0.55785469    -0.51519555
C     -1.31265814    -1.92813277    -0.33997354
C     -2.22097857    -2.43399732     0.76099877
C     -2.64271885    -2.52763425    -0.69826947
C     -3.74425402    -1.60306021    -1.17885817
C     -2.63824467    -3.89918285    -1.34590489
H      0.63153067     1.97408397     0.73816376
H      0.19810239     1.67614550    -0.95830388
H     -1.07251487     1.98034315     0.23854883
H      0.79122208    -0.46928139     0.21641453
H     -0.48332578    -0.17062608     1.41043737
H     -0.41776454    -2.51381934    -0.56241597
H     -1.95089245    -3.34131180     1.29195719
H     -2.71150465    -1.68072030     1.36895310
H     -3.65425024    -0.61241189    -0.72984728
H     -3.70126502    -1.47858542    -2.26718624
H     -4.72971764    -2.01275490    -0.92899502
H     -3.57042476    -4.43523679    -1.13151446
H     -2.54212309    -3.82089749    -2.43529490
H     -1.81091077    -4.51604182    -0.98060254
      20
Molecule       6937 -1846.84633609   CCOC1CC1(C)O
C     -0.15324614     1.42215936     0.02497094
C     -0.30578728    -0.04309344    -0.34380491
O     -1.27500080    -0.62278637     0.52055606
C     -1.47594438    -1.97859085     0.28764190
C     -2.73626110    -2.58204457     0.84351462
C     -2.54916175    -2.44769677    -0.65949886
C     -3.38810360    -1.45542998    -1.42908237
O     -2.20039576    -3.61134241    -1.36614447
H      0.59583577     1.89948810    -0.61382130
H     -1.10253907     1.95126193    -0.09905620
H      0.16167037     1.52466551     1.06730726
H     -0.61804661    -0.15330557    -1.39307875
H      0.65374430    -0.57360266    -0.23362254
H     -0.57378639    -2.59150289     0.31613803
H     -2.66781023    -3.57195301     1.28045698
H     -3.42955823    -1.90240547     1.32756739
H     -3.47784063    -0.51601362    -0.87856236
H     -2.93356805    -1.24950116    -2.40350561
H     -4.39808319    -1.84594075    -1.60453064
H     -2.99450494    -4.15029466    -1.45728473
      22
Molecule       6938 -2028.90001075   COCC1CC1(C)C
C      0.04674077     1.35112971     0.23716156
O     -0.03258332    -0.05094594     0.29317039
C     -1.25640347    -0.55003319    -0.21326030
C     -1.21682070    -2.05338777    -0.15229559
C     -1.58390032    -2.79239269     1.11451795
C     -2.45531124    -2.92786668    -0.11288717
C     -3.84427421    -2.31373977    -0.09596514
C     -2.38600301    -4.23542490    -0.88187425
H      1.02079700     1.64187017     0.63873158
H     -0.03782819     1.72775594    -0.79547708
H     -0.74182692     1.83281317     0.83853516
H     -2.09810893    -0.14651929     0.37269410
H     -1.39785122    -0.20691707    -1.25378556
H     -0.38074803    -2.46485892    -0.71253915
H     -0.97123479    -3.63489421     1.41805246
H     -1.96203673    -2.19970957     1.94210812
H     -3.89322885    -1.40287205     0.50567542
H     -4.18394922    -2.06615586    -1.10901250
H     -4.56624280    -3.02278019     0.32628172
H     -3.06931796    -4.97863915    -0.45357451
H     -2.66839918    -4.09336335    -1.93205358
H     -1.37736460    -4.65938268    -0.86195533
      20
Molecule       6939 -1842.48577279   COCC1CC1(C)O
C      0.12040317     1.32912908    -0.14911831
O      0.24693853    -0.06962247    -0.08766540
C      0.46638634    -0.54108474     1.22743410
C      0.52688042    -2.04365260     1.18886874
C      1.81048643    -2.77276786     0.83205924
C      1.23395733    -2.87125451     2.22457300
C      1.95536515    -2.26897555     3.41040053
O      0.53145811    -4.04998885     2.54062125
H      1.03178264     1.84087707     0.20154458
H     -0.05281328     1.59771447    -1.19419000
H     -0.72627484     1.69263850     0.45579759
H      1.40085503    -0.11516658     1.62977359
H     -0.35033043    -0.20386565     1.88973555
H     -0.38126414    -2.50611051     0.81479351
H      1.72998693    -3.64414032     0.19220190
H      2.70564399    -2.17609506     0.68500424
H      2.48144633    -1.34767076     3.14841158
H      1.25202157    -2.05206518     4.22080500
H      2.70340895    -2.97351948     3.79520756
H      1.18198653    -4.72792279     2.75646554
      21
Molecule       6940 -1906.97868598   COCC1NC1(C)C
C      0.13178333     1.34101272    -0.21519556
O      0.17378444    -0.06084364    -0.11775464
C      0.50505548    -0.50971022     1.18100885
C      0.53001600    -2.01529036     1.15804600
N      1.82474866    -2.67253929     0.89840589
C      1.15910163    -2.87521171     2.20038958
C      1.88632866    -2.28400306     3.39334732
C      0.52015197    -4.22370684     2.47442881
H      1.10698727     1.79804437     0.01757635
H     -0.13696357     1.59077611    -1.24467360
H     -0.61922007     1.77776792     0.46355826
H      1.48461150    -0.11415570     1.48758473
H     -0.24525720    -0.15086370     1.90868574
H     -0.34756665    -2.43251175     0.66527131
H      1.69382662    -3.48406018     0.29916780
H      2.40076650    -1.35823997     3.13128704
H      1.19098249    -2.07859249     4.21516663
H      2.63954085    -2.98899759     3.76332569
H      1.28087515    -4.96216353     2.75473877
H     -0.19785652    -4.16271117     3.30011774
H     -0.01196974    -4.60001043     1.59480592
      20
Molecule       6941 -1845.47209035   COCC1OC1(C)C
C     -0.29708809     1.34051051    -0.02626172
O     -0.17415304    -0.05964156    -0.08657020
C      0.79733293    -0.48395786    -1.01840247
C      0.83097035    -1.99006294    -0.99785927
O      0.00154165    -2.69505598    -1.92838863
C      1.42787841    -2.83498564    -2.04816222
C      2.04069066    -2.24836148    -3.30365370
C      1.95584537    -4.20309577    -1.66698714
H      0.64899751     1.82246791     0.26962756
H     -0.60918009     1.76655682    -0.99307096
H     -1.05922186     1.56977472     0.72228446
H      0.55439948    -0.11772937    -2.02659677
H      1.79058071    -0.08313482    -0.74508705
H      0.80313313    -2.39325417     0.01637652
H      1.58529791    -1.29455649    -3.57352930
H      3.11818236    -2.09804032    -3.17483570
H      1.90081666    -2.93784604    -4.14342107
H      1.79158977    -4.91538686    -2.48308482
H      3.03238891    -4.16569361    -1.46754625
H      1.44802887    -4.58082196    -0.77652797
      18
Molecule       6942 -1809.53838812   CC1(C)C=CCC1=O
C     -0.04937042     1.55779130     0.01869167
C     -0.02864788     0.01752288    -0.03978817
C     -1.46912417    -0.53077711    -0.01384399
C      0.78393231    -0.51681269    -1.19676457
C      1.83890700    -1.23976845    -0.81849813
C      1.95944457    -1.34495862     0.67753487
C      0.75463834    -0.53390939     1.17747379
O      0.45533258    -0.34824726     2.32851345
H      0.96246741     1.97298291    -0.01588179
H     -0.61186232     1.96638242    -0.82739863
H     -0.52566750     1.88927389     0.94602453
H     -2.04376123    -0.13997798    -0.86017699
H     -1.48226677    -1.62340870    -0.07196332
H     -1.96598782    -0.22964116     0.91304754
H      0.50871390    -0.31370501    -2.22674224
H      2.54470317    -1.70896594    -1.49436070
H      1.90477744    -2.37339028     1.05776669
H      2.88989901    -0.92393551     1.08031247
      17
Molecule       6943 -1704.77191721   CC1(C)C=CNC1=O
C     -0.03531337     1.54682330     0.01176183
C     -0.01179698     0.00732429    -0.04558312
C     -1.44711009    -0.55275323    -0.05516761
C      0.84334123    -0.53175439    -1.17304163
C      1.85907459    -1.23114696    -0.66027372
N      1.80879132    -1.24198535     0.74352920
C      0.72331012    -0.52698219     1.20928066
O      0.41891240    -0.35901781     2.36883502
H      0.97703650     1.96079911    -0.00546912
H     -0.58455608     1.95299687    -0.84355876
H     -0.52589443     1.87453821     0.93308701
H     -2.00519863    -0.15981947    -0.91094718
H     -1.44734532    -1.64466738    -0.12034399
H     -1.96290351    -0.26243987     0.86493152
H      0.64967425    -0.36806149    -2.22282453
H      2.66011208    -1.75375257    -1.16361067
H      2.46321389    -1.70137422     1.35453925
      17
Molecule       6944 -1644.97465738   CC1(C)N=CNC1=N
C     -0.01221334     1.53281214     0.00582302
C     -0.00101538    -0.00158155     0.00870157
C     -1.42553979    -0.56784826    -0.05909164
N      0.78888896    -0.49743993    -1.14540311
C      1.75747840    -1.16487849    -0.65712531
N      1.80690479    -1.24115918     0.73034619
C      0.72882842    -0.53110816     1.25470183
N      0.37654859    -0.33059733     2.45825280
H      1.00666733     1.93032015     0.01699666
H     -0.51364749     1.90036432    -0.89336864
H     -0.53591555     1.89842567     0.89301590
H     -1.92888244    -0.20414144    -0.95877817
H     -1.40957060    -1.66093399    -0.09326483
H     -1.98719048    -0.25763991     0.82599191
H      2.52333179    -1.66220410    -1.24476177
H      2.50416480    -1.72583825     1.27029823
H      1.00752911    -0.77594852     3.12672356
      16
Molecule       6945 -1595.40956695   CC1(C)N=CNC1=O
C     -0.01336094     1.53563043    -0.00716815
C     -0.00420812     0.00091686    -0.01170823
C     -1.42827469    -0.56810344    -0.07293364
N      0.79329714    -0.49987872    -1.15205331
C      1.75864305    -1.16491814    -0.65097388
N      1.79577936    -1.23340244     0.73877618
C      0.71542602    -0.52254909     1.24976026
O      0.43575969    -0.37071006     2.41348941
H      1.00512839     1.93407808    -0.00263930
H     -0.52171223     1.90586115    -0.90108808
H     -0.53287020     1.89979579     0.88340524
H     -1.93682435    -0.19866487    -0.96706743
H     -1.41272887    -1.66086042    -0.11467580
H     -1.98734797    -0.26228018     0.81562440
H      2.52813005    -1.66440072    -1.23147531
H      2.47982060    -1.71103190     1.30320776
      15
Molecule       6946 -1528.43234378   CC1(C)N=COC1=O
C     -0.02105105     1.54127156    -0.01107626
C     -0.01084216     0.00548549    -0.01520973
C     -1.43570044    -0.56551028    -0.06612352
N      0.78971868    -0.50268841    -1.14414275
C      1.74090231    -1.15493036    -0.62525481
O      1.81939138    -1.24343446     0.74536848
C      0.72430063    -0.52057017     1.22327921
O      0.49604879    -0.39736934     2.38461515
H      0.99619839     1.94184410    -0.00344828
H     -0.52728158     1.90519987    -0.90845585
H     -0.54691674     1.90661105     0.87490074
H     -1.94214496    -0.20287696    -0.96390536
H     -1.42120665    -1.65828649    -0.09683849
H     -1.99455492    -0.24837676     0.81822198
H      2.53321343    -1.67325676    -1.15213024
      16
Molecule       6947 -1620.39573899   CC1(O)C=CCC1=O
C     -0.10952538     1.56655310     0.01793788
C     -0.01566285     0.04262734    -0.05803414
O     -1.31645565    -0.54806089    -0.00268553
C      0.80846275    -0.48572048    -1.20860310
C      1.82484871    -1.25496683    -0.81700935
C      1.91138910    -1.39909467     0.67859677
C      0.75389159    -0.52540101     1.17448437
O      0.47789560    -0.28349474     2.31686304
H      0.88084073     2.03166572     0.00146598
H     -0.67546234     1.95798802    -0.83629197
H     -0.61814558     1.84944551     0.94311603
H     -1.85973591    -0.12462432    -0.67649806
H      0.56278430    -0.25530065    -2.24029093
H      2.52758338    -1.73954759    -1.48573156
H      1.78404528    -2.43256073     1.02624184
H      2.85778249    -1.04727443     1.10795611
      15
Molecule       6948 -1516.12813811   CC1(O)C=CNC1=O
C     -0.01650691     1.58629165     0.03043665
C     -0.02082816     0.06157182    -0.06931121
O     -1.38812364    -0.32450181    -0.12546274
C      0.82315372    -0.49017092    -1.19845058
C      1.82797217    -1.20544640    -0.68502303
N      1.79088708    -1.22224244     0.72006829
C      0.68423188    -0.54082252     1.19312134
O      0.34001199    -0.44164618     2.34497549
H      1.00472338     1.97456099     0.06335923
H     -0.53125933     2.01166699    -0.83519070
H     -0.54108754     1.88396487     0.94222882
H     -1.42455078    -1.28206071    -0.22581795
H      0.63604183    -0.30193440    -2.24486554
H      2.62580256    -1.72865345    -1.19388207
H      2.38563829    -1.77627025     1.31398429
      18
Molecule       6949 -1814.23341397   CC1(C)CC=CC1=O
C     -0.02451180     1.53636245     0.02093747
C     -0.00287406     0.00017430    -0.03690283
C     -1.43528992    -0.55731917    -0.00422148
C      0.81981980    -0.53977654    -1.23492482
C      1.95409365    -1.31151156    -0.61188089
C      1.92411629    -1.30737665     0.72586683
C      0.76136875    -0.52968840     1.20305347
O      0.43522199    -0.32369267     2.35060244
H      0.98805131     1.95129778    -0.02719275
H     -0.60063156     1.94939568    -0.81387569
H     -0.47992454     1.86800435     0.95829018
H     -2.02512791    -0.16462400    -0.83926940
H     -1.43903744    -1.65064714    -0.07049179
H     -1.92409103    -0.27525278     0.93254376
H      0.22416728    -1.18644737    -1.89176862
H      1.20268806     0.26581752    -1.87434585
H      2.70489737    -1.81012388    -1.21669331
H      2.62287661    -1.78627379     1.39976004
      17
Molecule       6950 -1699.65018493   CC1(C)NC=CC1=O
C     -0.04994490     1.57615148     0.04053334
C      0.01024559     0.04798655    -0.02203680
C     -1.38855664    -0.57651805    -0.09448685
N      0.86736307    -0.42217915    -1.12193844
C      1.82157669    -1.26152695    -0.62320089
C      1.84908998    -1.31982889     0.73512554
C      0.75324735    -0.50807434     1.23389297
O      0.40635300    -0.25427273     2.37114493
H      0.95499827     2.00499630     0.00459205
H     -0.63167723     1.98575693    -0.79186367
H     -0.51876767     1.87283787     0.98267429
H     -1.95019457    -0.19182074    -0.95327021
H     -1.32887795    -1.66638559    -0.17263553
H     -1.93711340    -0.33020969     0.81874881
H      0.47592497    -0.58288203    -2.03700444
H      2.47729152    -1.77760158    -1.31527402
H      2.55964049    -1.85662925     1.34343884
      16
Molecule       6951 -1629.24487752   CC1(O)CC=CC1=O
C      0.05687769     1.55234736     0.01325826
C     -0.03538161     0.02159747    -0.03840310
O     -1.38857662    -0.40128446    -0.03639141
C      0.72687082    -0.58266822    -1.23489276
C      1.94605895    -1.21781563    -0.61403660
C      1.93006131    -1.21137435     0.72679447
C      0.68409002    -0.58044584     1.19317558
O      0.21516529    -0.54211945     2.31012265
H      1.09526469     1.89599177    -0.04527966
H     -0.50495706     1.98098674    -0.82145750
H     -0.37216790     1.91731733     0.95148279
H     -1.66653679    -0.38467365     0.89035324
H      0.10202954    -1.33618394    -1.72773775
H      0.99523823     0.15784517    -1.99646740
H      2.73614965    -1.64737798    -1.22153960
H      2.66904725    -1.63759691     1.39276292
      20
Molecule       6952 -1942.51705725   CC1(C)CCCC1=O
C      0.06190601     1.51014105     0.02028885
C     -0.03835324    -0.03038897    -0.03611206
C     -1.50748873    -0.46095563     0.02532946
C      0.74063425    -0.60420361    -1.24086399
C      2.19933899    -0.75709561    -0.75426480
C      2.05580002    -1.19940966     0.70956080
C      0.73845003    -0.57927343     1.18206952
O      0.35635117    -0.51824859     2.32337896
H      1.09878963     1.85861638    -0.02905235
H     -0.48071777     1.95281719    -0.82174233
H     -0.37341738     1.88499400     0.95089765
H     -2.07740163    -0.02493769    -0.80212269
H     -1.60616884    -1.54996397    -0.03446108
H     -1.95705391    -0.13480709     0.96744145
H      0.33720947    -1.59046212    -1.50154393
H      0.65702278     0.02341264    -2.13297638
H      2.76919843    -1.46411470    -1.36187691
H      2.72143369     0.20441343    -0.80831407
H      1.93989657    -2.28944023     0.78208824
H      2.88147566    -0.92503749     1.37032800
      19
Molecule       6953 -1837.02455788   CC1(C)CCNC1=O
C     -0.03502799     1.58322137    -0.04528918
C      0.03359451     0.05456374    -0.03788096
C     -1.38373884    -0.54609828     0.05481013
C      0.83151077    -0.54485425    -1.21813562
C      1.52827722    -1.79197809    -0.63125075
N      1.66401193    -1.43450509     0.76972981
C      0.82212538    -0.44301709     1.19273556
O      0.70116749    -0.04748726     2.33305953
H      0.96227903     2.02582578    -0.13508773
H     -0.64439144     1.94425250    -0.88069517
H     -0.47574424     1.94046065     0.88943070
H     -1.99674280    -0.20768212    -0.78729954
H     -1.36265824    -1.64120359     0.03747405
H     -1.86830089    -0.23487337     0.98441400
H      0.20429960    -0.79071320    -2.07867530
H      1.59101651     0.16933327    -1.55154107
H      0.91934976    -2.69813740    -0.76221545
H      2.50295260    -1.97884931    -1.09286485
H      2.16397518    -1.99430155     1.44233478
      19
Molecule       6954 -1820.43383503   CC1(C)CCOC1=N
C      0.05873534     1.50182695     0.00764976
C     -0.03672754    -0.03864634    -0.01296814
C     -1.50279443    -0.47900382    -0.00793136
C      0.78761076    -0.63954502    -1.17382688
C      2.18521074    -0.78004456    -0.56350075
O      1.96560050    -0.99501576     0.84139799
C      0.71374947    -0.58326158     1.19917432
N      0.25271666    -0.63541446     2.37354078
H      1.09751914     1.84779988    -0.00812505
H     -0.45161411     1.92451894    -0.86417784
H     -0.41089763     1.89614819     0.91247212
H     -2.02994921    -0.07607497    -0.87941955
H     -1.58769929    -1.56969020    -0.02960154
H     -1.99997693    -0.12458195     0.89824020
H      0.39501848    -1.62562534    -1.44216345
H      0.78363992    -0.01754601    -2.07223407
H      2.75326252    -1.63066196    -0.94743963
H      2.78891515     0.12676351    -0.69262270
H      0.94711558    -1.01357614     3.01993713
      18
Molecule       6955 -1770.01658674   CC1(C)CCOC1=O
C     -0.31462446     1.61309601     0.02576564
C      0.05798109     0.12991111    -0.03660619
C     -1.21192405    -0.74725928    -0.00659501
C      0.98648110    -0.24449912    -1.20699741
C      1.85274457    -1.36351834    -0.61278161
O      1.91608034    -1.09726192     0.79874941
C      0.91554224    -0.25786703     1.17874708
O      0.76370276     0.08164700     2.31707989
H      0.57532064     2.24901603    -0.01132462
H     -0.96318267     1.88445887    -0.81354966
H     -0.84174841     1.82948758     0.95872106
H     -1.85716784    -0.50139322    -0.85612202
H     -0.97404830    -1.81462975    -0.06056923
H     -1.77275497    -0.57486759     0.91603546
H      0.44944479    -0.56614267    -2.10266801
H      1.61384447     0.61054461    -1.47820399
H      1.41210148    -2.35632609    -0.76044282
H      2.87553014    -1.37838920    -0.99497961
      18
Molecule       6956 -1750.49100211   CC1(C)COCC1=O
C      0.07524303     1.50081388     0.05336184
C     -0.05803416    -0.03455195    -0.03438840
C     -1.52268503    -0.46986800    -0.03230161
C      0.78394714    -0.58803083    -1.19727927
O      2.12742359    -0.64791640    -0.71065789
C      2.06777944    -1.08708284     0.63165416
C      0.70701792    -0.62934153     1.16220940
O      0.30968530    -0.72501276     2.29326922
H      1.12406016     1.80858858     0.00738887
H     -0.45502351     1.97148287    -0.78125426
H     -0.35407944     1.87186461     0.98842684
H     -2.07422329     0.00360570    -0.85121325
H     -1.61864903    -1.55503763    -0.14077998
H     -1.99527760    -0.18602679     0.91219600
H      0.43432540    -1.59252504    -1.48721292
H      0.78575098     0.04944563    -2.08479177
H      2.12747868    -2.18601724     0.71330983
H      2.89765598    -0.65804352     1.20039073
      18
Molecule       6957 -1754.84591782   CC1(C)OCCC1=O
C      0.00368158     1.53082329    -0.00751619
C     -0.02649007    -0.00664257    -0.00347401
C     -1.45404825    -0.54537205    -0.02745092
O      0.68681841    -0.53867588    -1.12343601
C      2.05027941    -0.74833354    -0.75457658
C      2.01096172    -1.20870620     0.70426222
C      0.74660997    -0.52599265     1.22476236
O      0.40215300    -0.39904305     2.37017392
H      1.02956196     1.91206417    -0.02186040
H     -0.51244521     1.90618772    -0.89563846
H     -0.49014995     1.92051631     0.88678829
H     -1.99282098    -0.15449638    -0.89530335
H     -1.45056081    -1.63696267    -0.08748638
H     -1.97763959    -0.24445143     0.88355818
H      2.46491527    -1.48698391    -1.44388235
H      2.63355824     0.17965664    -0.85694558
H      1.86366080    -2.29278979     0.77624004
H      2.88348462    -0.94599073     1.30533233
      17
Molecule       6958 -1635.46035881   CC1(C)OCOC1=N
C      0.00449971     1.50107852    -0.02811996
C     -0.04207955    -0.03217020     0.02382126
C     -1.46618766    -0.56687348    -0.04959562
O      0.71971448    -0.60567078    -1.05706684
C      2.01170828    -0.82519001    -0.57749650
O      1.90362644    -1.05268961     0.83059684
C      0.70758127    -0.54931149     1.24657254
N      0.28751215    -0.50933428     2.43389195
H      1.03400919     1.87101410    -0.00152325
H     -0.46672587     1.85526910    -0.94903894
H     -0.52653641     1.91812627     0.83119323
H     -1.96667161    -0.19060494    -0.94622473
H     -1.46103848    -1.65877958    -0.08238912
H     -2.02165302    -0.24664000     0.83464890
H      2.43272318    -1.71607112    -1.05206547
H      2.67409905     0.04054328    -0.73810831
H      0.97357800    -0.89699681     3.08273739
      16
Molecule       6959 -1584.29260920   CC1(C)OCOC1=O
C      0.01469310     1.49507789    -0.03134515
C     -0.05161783    -0.03859269    -0.00466937
C     -1.48385673    -0.55773097    -0.04053323
O      0.68388413    -0.61156731    -1.09470606
C      1.97002891    -0.90656408    -0.62349517
O      1.87338562    -1.10647341     0.78689226
C      0.70284521    -0.56929616     1.22052660
O      0.37187794    -0.53631071     2.36832335
H      1.04965157     1.85038371    -0.03577521
H     -0.48253336     1.86903727    -0.93029121
H     -0.48319811     1.90782766     0.85001229
H     -2.00637408    -0.16404216    -0.91656088
H     -1.49414475    -1.64922183    -0.08903612
H     -2.01118066    -0.24131024     0.86263872
H      2.32643994    -1.82863060    -1.09072046
H      2.68149459    -0.08681090    -0.80710854
      18
Molecule       6960 -1758.23007639   CC1(O)CCCC1=O
C      0.14693575     1.56017363     0.03906371
C     -0.06391612     0.03575140    -0.04008489
O     -1.44243661    -0.26738621    -0.01423028
C      0.65292290    -0.59644526    -1.24223694
C      2.11786462    -0.77342354    -0.77345050
C      2.01522606    -1.13597143     0.72325555
C      0.64187573    -0.63249842     1.15393757
O      0.10950061    -0.77543694     2.22743815
H      1.20355274     1.84193044    -0.01635903
H     -0.38320060     2.03214243    -0.79303806
H     -0.26245639     1.94635252     0.97720626
H     -1.67114762    -0.36861580     0.92157376
H      0.19018500    -1.56985443    -1.43764559
H      0.56827447     0.00254450    -2.15249914
H      2.64533898    -1.53406261    -1.35297804
H      2.67122475     0.16252910    -0.90020506
H      2.02988086    -2.21970613     0.88884902
H      2.80624834    -0.71594657     1.35109696
      17
Molecule       6961 -1653.24836973   CC1(O)CCNC1=O
C      0.36641029     1.46675548    -0.05925065
C     -0.10982124     0.00660655    -0.03073031
O     -1.51971063    -0.05345577     0.03625574
C      0.44223227    -0.83102563    -1.19597912
C      1.77338968    -1.40380200    -0.65473839
N      1.54806066    -1.43335351     0.78495619
C      0.48206666    -0.70445201     1.20108613
O      0.03046019    -0.61032816     2.32607348
H      1.45316722     1.54130904    -0.17757943
H     -0.11361434     1.98532598    -0.89397791
H      0.08798114     1.96884900     0.87173220
H     -1.73150128    -0.03777519     0.98166358
H     -0.26439924    -1.64125458    -1.39289742
H      0.58117203    -0.26016051    -2.11635310
H      1.98154526    -2.40599852    -1.04123509
H      2.62743218    -0.76321115    -0.91238707
H      2.12343655    -1.94596333     1.43425281
      17
Molecule       6962 -1636.74047813   CC1(O)CCOC1=N
C      0.32298511     1.49370184    -0.07573964
C     -0.09350633     0.01539502     0.00006778
O     -1.49759100    -0.09470651     0.07607014
C      0.48739656    -0.82349625    -1.15142675
C      1.85363971    -1.24292223    -0.59701713
O      1.68822597    -1.30835284     0.83979985
C      0.56103580    -0.65371338     1.20438524
N      0.06199273    -0.59604052     2.36257502
H      1.40682911     1.61277441    -0.18276955
H     -0.16769297     1.96016273    -0.93456749
H      0.00985138     2.01248711     0.83392721
H     -1.70452465    -0.12186616     1.02206352
H     -0.15682584    -1.69356362    -1.30276884
H      0.56687136    -0.27704132    -2.09330436
H      2.18612829    -2.22691940    -0.93369284
H      2.63908455    -0.51254550    -0.82150857
H      0.60909756    -1.11585139     3.04828737
      16
Molecule       6963 -1585.22195073   CC1(O)CCOC1=O
C      0.28853265     1.49298520    -0.01528301
C     -0.11266951     0.00955700    -0.04507024
O     -1.51638084    -0.13091108    -0.01705293
C      0.51634329    -0.76499215    -1.20842574
C      1.85253346    -1.23006940    -0.60960842
O      1.62388837    -1.36283977     0.81255770
C      0.49779783    -0.71100743     1.16640055
O      0.03951530    -0.71795795     2.27548089
H      1.37255589     1.62938746    -0.09410105
H     -0.19229431     2.00728452    -0.85180118
H     -0.04647260     1.95300410     0.91862402
H     -1.76794693    -0.12459195     0.91751798
H     -0.12391513    -1.61976342    -1.44125780
H      0.65036109    -0.16978573    -2.11381678
H      2.18662555    -2.20144659    -0.97803083
H      2.65635472    -0.50178841    -0.76089336
      17
Molecule       6964 -1630.16982648   CC1(O)CNCC1=O
C     -0.31723002     1.58522929     0.06295710
C      0.11350435     0.13412468    -0.04546454
O     -1.01175612    -0.75610980    -0.13499303
C      1.03849357    -0.24079475    -1.20824395
N      1.75385499    -1.46712236    -0.80156409
C      2.01448802    -1.30238250     0.63335900
C      0.92052380    -0.37557009     1.17627942
O      0.67204243    -0.11835371     2.32659782
H      0.54529700     2.25843777     0.02722542
H     -0.99668637     1.84180984    -0.75480603
H     -0.82885466     1.75330304     1.01663426
H     -1.50472053    -0.67912246     0.69113483
H      0.48379526    -0.40636002    -2.13401885
H      1.76670376     0.56192350    -1.37838385
H      1.10697617    -2.24166762    -0.91459477
H      2.04779179    -2.25383348     1.16906506
H      2.98398179    -0.80727600     0.79251787
      16
Molecule       6965 -1564.82601045   CC1(O)COCC1=O
C      0.18548575     1.52554390    -0.01799849
C     -0.11083843     0.01764283    -0.03533022
O     -1.49384448    -0.24253948    -0.00111597
C      0.59770876    -0.69333340    -1.19741837
O      1.94642214    -0.86590373    -0.74628718
C      1.90545801    -1.22743063     0.62295205
C      0.59293940    -0.66203912     1.15015281
O      0.11445914    -0.77356919     2.24930471
H      1.25452160     1.72080260    -0.14529006
H     -0.36127244     2.00241814    -0.83643212
H     -0.14485625     1.96823627     0.92637421
H     -1.73471704    -0.30944334     0.93414112
H      0.10724394    -1.65867440    -1.39128116
H      0.63476397    -0.11432355    -2.12199582
H      1.90288549    -2.32036401     0.76646202
H      2.77836711    -0.81780494     1.14064402
      22
Molecule       6966 -2111.77769636   CC1=CCCC1(C)C
C     -0.45154320     1.44101708    -0.00099557
C     -0.12310215    -0.02095845    -0.02354692
C      0.17556431    -0.74708474    -1.10235811
C      0.49556681    -2.18347621    -0.77317425
C      0.00837537    -2.30799266     0.68952153
C     -0.03352165    -0.85801436     1.25689822
C      1.27130861    -0.52299584     2.01254469
C     -1.23297548    -0.65308377     2.19583089
H      0.24427268     2.00219864     0.63553454
H     -0.40891316     1.87261182    -1.00480132
H     -1.45558186     1.62336833     0.40136748
H      0.22412049    -0.35238479    -2.11276422
H     -0.00055680    -2.89828450    -1.43992313
H      1.57354575    -2.37849333    -0.86896245
H     -1.00535917    -2.72285072     0.69604629
H      0.63164065    -2.97222243     1.29604361
H      2.15050884    -0.71884212     1.39045923
H      1.30198833     0.53006997     2.31219424
H      1.35684402    -1.12755976     2.92257930
H     -1.18126988    -1.34666546     3.04278284
H     -1.25874952     0.36237015     2.60591611
H     -2.17929637    -0.83111159     1.67405237
      20
Molecule       6967 -1927.83647322   CC1=CCCC1(C)O
C     -0.41277925     1.47218671     0.00838222
C     -0.09722508     0.00997786    -0.02230547
C      0.12970558    -0.75342998    -1.09137572
C      0.40630824    -2.19318186    -0.73403150
C     -0.02064126    -2.26234750     0.75013377
C      0.00710967    -0.80517305     1.26785726
C      1.29010210    -0.47968010     2.04608258
O     -1.13208311    -0.62553261     2.11871193
H      0.34733939     2.04420931     0.55666155
H     -0.48019491     1.88991423    -0.99948891
H     -1.36994407     1.64905248     0.51406269
H      0.13964584    -0.39254102    -2.11549161
H     -0.14528358    -2.90136054    -1.36286545
H      1.47052860    -2.43628544    -0.86460151
H     -1.05496052    -2.60833462     0.82660860
H      0.59983148    -2.93189181     1.35183052
H      2.17945328    -0.69611277     1.44622238
H      1.33148644     0.58018563     2.32577110
H      1.33228260    -1.07662663     2.96259272
H     -1.00944198     0.19025236     2.61503636
      20
Molecule       6968 -1925.88178122   CC1=CCOC1(C)C
C     -0.20443711     1.48031910    -0.00081534
C     -0.04722725    -0.00724036    -0.03031866
C      0.10411020    -0.79560692    -1.08992817
C      0.22626451    -2.22882067    -0.66759082
O      0.13104488    -2.20381459     0.75207380
C     -0.04088464    -0.85623987     1.23349995
C      1.13844178    -0.52553673     2.16136957
C     -1.37200674    -0.78752870     1.99802074
H      0.59398949     1.95581081     0.58144218
H     -0.18289831     1.90097643    -1.00932533
H     -1.15133411     1.77361230     0.46818510
H      0.13829685    -0.47695334    -2.12549325
H     -0.57131753    -2.86338349    -1.08691030
H      1.18449312    -2.67996167    -0.97241102
H      2.08299177    -0.58035822     1.61319005
H      1.04075116     0.47686894     2.59068455
H      1.17429770    -1.24640726     2.98342001
H     -1.36399241    -1.51139656     2.81817770
H     -1.53830917     0.20766952     2.42298538
H     -2.20687825    -1.02793425     1.33403689
      20
Molecule       6969 -1922.14182479   CC1(C)CC=CC1O
C     -0.02708013     1.50930070     0.06295531
C      0.00462600    -0.02746502     0.00561842
C     -1.42270621    -0.57091346    -0.11237767
C      0.92553454    -0.47886652    -1.16987187
C      2.26125448    -0.73047920    -0.51398590
C      2.15984567    -0.79807861     0.81153330
C      0.73641865    -0.60196541     1.27561295
O      0.59699333     0.16699447     2.46251034
H      0.98426651     1.93086805     0.10268451
H     -0.51456289     1.91070445    -0.83132137
H     -0.58147519     1.86030329     0.93751289
H     -1.92502894    -0.18504017    -1.00653914
H     -1.42658179    -1.66475714    -0.17328207
H     -2.02107239    -0.28180470     0.75861277
H      0.54858204    -1.40145812    -1.63369217
H      0.97587400     0.26679893    -1.97283102
H      3.17295362    -0.87961118    -1.08296598
H      2.96261149    -1.00912038     1.50971320
H      0.29035546    -1.56970611     1.54340416
H      1.10091736     0.97931053     2.34529014
      18
Molecule       6970 -1738.00168115   CC1(O)CC=CC1O
C     -0.03890813     1.54603712     0.01786942
C      0.01875806     0.01646210    -0.04472819
O     -1.28309847    -0.51423998    -0.27031565
C      0.94256126    -0.45866346    -1.19496709
C      2.24810946    -0.76295089    -0.50454363
C      2.11174778    -0.83142384     0.81920168
C      0.68560373    -0.58740633     1.24355614
O      0.52634962     0.17716393     2.43123693
H      0.96487143     1.98035701     0.08781947
H     -0.51517793     1.92895568    -0.88852013
H     -0.61446016     1.87966919     0.88670935
H     -1.84568055    -0.21855360     0.45425717
H      0.51179191    -1.36042473    -1.64786272
H      1.03648708     0.28371900    -1.99555635
H      3.16812925    -0.94268806    -1.05037664
H      2.88921216    -1.07654401     1.53469196
H      0.17531977    -1.53456503     1.46201324
H      1.09748427     0.94981014     2.36282542
      22
Molecule       6971 -2107.05819764   CC1C=CCC1(C)C
C     -0.14766818     1.56421411    -0.09652284
C     -0.01109140     0.03431966     0.01180491
C      0.79238559    -0.51523463    -1.14656795
C      1.99790961    -0.93947631    -0.77406496
C      2.20828048    -0.79069589     0.71119088
C      0.77589440    -0.51022507     1.26356261
C      0.79998808     0.43759516     2.46794111
C      0.13657460    -1.84571158     1.68748449
H      0.83099442     2.05511977    -0.10076708
H     -0.65177329     1.83232272    -1.03125119
H     -0.73618228     1.97946518     0.72742961
H     -1.02830444    -0.38135639     0.01746819
H      0.42019055    -0.49703645    -2.16609147
H      2.76064064    -1.32896563    -1.43997111
H      2.65237992    -1.68137986     1.17323600
H      2.89758999     0.03848874     0.92718369
H      1.26032290     1.39990026     2.22599222
H     -0.20941464     0.63301715     2.84746969
H      1.37583987    -0.00567876     3.28829185
H      0.69792186    -2.30702227     2.50770097
H     -0.89363853    -1.69664385     2.02963914
H      0.11514701    -2.55303547     0.85215236
      20
Molecule       6972 -1922.96009714   CC1C=CCC1(C)O
C     -0.71930200     1.24838203     0.00693890
C      0.10665087    -0.03763393    -0.08484341
C      1.26118232     0.00363611    -1.06002071
C      2.31469073    -0.68366995    -0.62179897
C      2.04759197    -1.29935973     0.72872506
C      0.78438974    -0.53300235     1.23203571
C      1.20358692     0.60927513     2.16302779
O     -0.15648052    -1.37773250     1.89224689
H     -0.10157244     2.11902430     0.24810283
H     -1.21284651     1.44992430    -0.94961605
H     -1.49960990     1.15735601     0.76893069
H     -0.57877694    -0.84545338    -0.38236688
H      1.19312182     0.51132630    -2.01666658
H      3.24258285    -0.82908166    -1.16413772
H      1.80949227    -2.36796770     0.63833551
H      2.89368506    -1.21698361     1.42224997
H      1.89833251     1.29173187     1.66387037
H      0.33782749     1.17956121     2.50794249
H      1.71732366     0.20325272     3.04333153
H      0.19904422    -1.59823178     2.75956980
      19
Molecule       6973 -1818.74332452   CC1N=COC1(C)C
C      0.15918212     1.59155029    -0.25977264
C     -0.00459986     0.10551223     0.06403654
N      0.45102281    -0.71198257    -1.07883570
C      1.37423850    -1.45559925    -0.63223525
O      1.72454926    -1.40319775     0.66912066
C      0.79257910    -0.45770711     1.29993259
C      1.63754225     0.54257164     2.08064831
C     -0.11484913    -1.26950277     2.22267415
H      1.20384962     1.84701913    -0.45858382
H     -0.41660079     1.82624192    -1.15864182
H     -0.20539332     2.22298240     0.55649457
H     -1.07328950    -0.08937400     0.21675790
H      1.94538120    -2.16545080    -1.22195700
H      2.32755955     1.07930581     1.42608866
H      1.00257782     1.27438862     2.58847284
H      2.22624395     0.01940429     2.83969610
H      0.46784510    -1.78161585     2.99384838
H     -0.83801267    -0.61071076     2.71498114
H     -0.67021733    -2.01975402     1.65205452
      20
Molecule       6974 -1922.08723146   CC1(C)C=CCC1O
C     -0.05623673     1.58984473     0.04397528
C      0.03285832     0.05836007     0.01703775
C     -1.38875973    -0.53737524    -0.07576280
C      0.88771830    -0.47288058    -1.12377483
C      1.66056424    -1.49230490    -0.74935387
C      1.47533038    -1.81494566     0.71671230
C      0.78331300    -0.53925730     1.25854452
O      1.73891696     0.35484665     1.81218494
H      0.93047785     2.05622504     0.08087292
H     -0.57233847     1.95471916    -0.85105524
H     -0.61609451     1.93519004     0.91910796
H     -1.87069890    -0.25017834    -1.01629150
H     -1.36925533    -1.63096009    -0.03494966
H     -2.01626177    -0.17484193     0.74633584
H      0.81739108    -0.07210633    -2.13030762
H      2.31778837    -2.05695173    -1.40177890
H      0.85292271    -2.71060640     0.84778305
H      2.40840963    -2.00053156     1.25950576
H      0.09014683    -0.74917099     2.07807101
H      2.41632944     0.50063464     1.14155383
      18
Molecule       6975 -1736.49377589   CC1(O)C=CCC1O
C      0.33152265     1.48541133    -0.12133590
C     -0.02144332    -0.00185224    -0.01646940
O     -1.43177244    -0.15960596     0.17191173
C      0.49673058    -0.79851431    -1.19921720
C      1.53858021    -1.56386260    -0.88217574
C      1.91375156    -1.42232756     0.57213941
C      0.67372484    -0.71513339     1.17490483
O      0.96202669     0.20297154     2.21349963
H      1.41204305     1.63482639    -0.19393726
H     -0.12650313     1.91852097    -1.01916648
H     -0.03259699     2.01757258     0.75998555
H     -1.88079516     0.44074982    -0.43219875
H      0.05113983    -0.70421852    -2.18422044
H      2.08184078    -2.20293430    -1.57015103
H      2.13653276    -2.37956676     1.05837497
H      2.79857422    -0.78448987     0.70286558
H     -0.04187178    -1.47456587     1.51745130
H      1.21336147    -0.29825044     2.99439908
      22
Molecule       6976 -2107.69135470   CC1CC=CC1(C)C
C     -0.73547150     1.15829341    -0.00865579
C      0.15181656    -0.08196997    -0.10547727
C      1.33469731     0.04848173    -1.09876693
C      2.35441390    -0.91049013    -0.53413911
C      2.05578373    -1.26680368     0.71290832
C      0.79321333    -0.59876497     1.23177105
C      1.18366327     0.53960715     2.19870495
C     -0.13546618    -1.58397128     1.95897592
H     -0.16950551     2.04240854     0.30225439
H     -1.18764696     1.38399074    -0.98046821
H     -1.55304229     1.01573956     0.70654861
H     -0.46953152    -0.90941611    -0.47238895
H      1.03810783    -0.18727254    -2.12760245
H      1.73425899     1.07397759    -1.12536161
H      3.23390802    -1.22798539    -1.08416974
H      2.65423610    -1.91888882     1.34222431
H      1.81443663     1.28682967     1.70738180
H      0.29930010     1.04736687     2.59839894
H      1.74790254     0.14059633     3.04877664
H      0.32953586    -1.96396763     2.87575364
H     -1.07684166    -1.10059921     2.24542799
H     -0.37620751    -2.44268350     1.32393075
      20
Molecule       6977 -1923.43763184   CC1CC=CC1(C)O
C     -0.70853067     1.20779643    -0.00013833
C      0.13611915    -0.06121688    -0.07115885
C      1.29992034    -0.02282694    -1.09177900
C      2.29849852    -0.99079428    -0.50392578
C      2.01526195    -1.28059319     0.76319858
C      0.78568086    -0.54112452     1.26167354
C      1.18169309     0.58241459     2.23009101
O     -0.16958531    -1.40182248     1.89353366
H     -0.10714781     2.08698097     0.25522186
H     -1.18550635     1.40669277    -0.96569162
H     -1.50237925     1.10873219     0.74701951
H     -0.51642658    -0.89465804    -0.35482811
H      0.97838205    -0.29451632    -2.10390010
H      1.73077702     0.98688189    -1.16875615
H      3.15058569    -1.36732793    -1.06006434
H      2.59452365    -1.92671775     1.41570048
H      1.83887589     1.31348742     1.74954976
H      0.29504572     1.10022333     2.60726538
H      1.72735915     0.16976471     3.08791950
H      0.15436634    -1.61039272     2.77617541
      19
Molecule       6978 -1817.70416884   CC1OC=NC1(C)C
C     -0.44363580     1.42972440     0.00358513
C      0.13555815     0.02911740    -0.07237555
O      1.22649781     0.01461742    -1.03808096
C      2.19482093    -0.73760699    -0.46805415
N      2.06485048    -1.15098463     0.72123873
C      0.77613818    -0.59981060     1.21640881
C      1.09764502     0.41091218     2.32714688
C     -0.09312181    -1.73377726     1.76831605
H      0.29962004     2.15444985     0.34388004
H     -0.80110484     1.74217412    -0.98148478
H     -1.29278215     1.45179580     0.69381910
H     -0.62636154    -0.65682920    -0.46452190
H      3.04968541    -0.92628617    -1.10933272
H      1.72746530     1.22522612     1.95839752
H      0.18622122     0.84200689     2.75342886
H      1.64537420    -0.09564792     3.12610226
H      0.39902001    -2.21184292     2.61960749
H     -1.06476112    -1.35185568     2.10225336
H     -0.26663117    -2.49743510     1.00452410
      22
Molecule       6979 -2053.94516868   CC1(C)CCCC1O
C      0.28438245     1.50094302    -0.03110686
C      0.01509330    -0.01505466    -0.00669107
C     -1.49422715    -0.26749495     0.06657281
C      0.68464234    -0.71463154    -1.21064464
C      2.18110571    -0.87605201    -0.83092820
C      2.23363579    -0.77285444     0.71818004
C      0.76060018    -0.68921938     1.16837062
O      0.54571046     0.02976320     2.37223091
H      1.34915425     1.73161676    -0.13391486
H     -0.23677797     1.96128455    -0.87735701
H     -0.06834503     1.97195252     0.88935405
H     -2.01383564     0.18333084    -0.78599439
H     -1.71637792    -1.34070214     0.06456282
H     -1.91294607     0.16198094     0.98226343
H      0.22689074    -1.70054214    -1.35652625
H      0.54203393    -0.15957920    -2.14290350
H      2.58099423    -1.82642843    -1.19419084
H      2.78940916    -0.09077892    -1.28824050
H      2.75563175    -1.61675014     1.18012866
H      2.74831825     0.13754162     1.04083482
H      0.35813044    -1.71154332     1.26999224
H      0.98949131    -0.43823638     3.08555686
      20
Molecule       6980 -1864.15618479   CC1(C)COCC1O
C     -0.32055680     1.58066370     0.03634952
C      0.01894660     0.08874996     0.04041357
C     -1.26248561    -0.75615723    -0.06710923
C      1.00725691    -0.30888956    -1.07170894
O      1.56198604    -1.55836942    -0.66892228
C      1.55006696    -1.62812259     0.75385994
C      0.84019896    -0.36242594     1.27322722
O      1.76612371     0.67004360     1.59258786
H      0.57520649     2.19326849     0.14684390
H     -0.81802612     1.85317170    -0.90116301
H     -1.00338440     1.82983834     0.85561490
H     -1.83187452    -0.46723629    -0.95664866
H     -1.03833034    -1.82332635    -0.15038750
H     -1.90854161    -0.60679022     0.80459340
H      0.52763264    -0.45263993    -2.04521216
H      1.79493983     0.45191442    -1.17416084
H      1.03091430    -2.54550421     1.06080375
H      2.57813034    -1.67643628     1.14203216
H      0.19641871    -0.58147667     2.13721197
H      2.37273142     0.33201489     2.25819078
      20
Molecule       6981 -1867.87606093   CC1(C)OCCC1O
C      0.22490078     1.50400573    -0.01207058
C     -0.00072507    -0.01382418     0.03789279
C     -1.48822132    -0.34655794     0.04553757
O      0.57669814    -0.65368375    -1.10579687
C      1.96827209    -0.87863109    -0.87708026
C      2.19113700    -0.82637353     0.65064625
C      0.76186561    -0.67561033     1.20889060
O      0.65368343     0.11339966     2.37974634
H      1.28946378     1.75467930    -0.03488000
H     -0.23923676     1.90963342    -0.91550445
H     -0.21175586     1.99053098     0.86302416
H     -1.99464539     0.11452826    -0.80729719
H     -1.63494643    -1.42882664    -0.01317665
H     -1.95010551     0.02342089     0.96572904
H      2.21694864    -1.85347013    -1.30896751
H      2.57302157    -0.12171989    -1.39548905
H      2.69891117    -1.71663570     1.03064397
H      2.77975851     0.04689215     0.94579463
H      0.32205102    -1.67005026     1.37571018
H      1.06208506    -0.36577302     3.10650680
      20
Molecule       6982 -1871.11714733   CC1(O)CCCC1O
C     -0.41199438     1.52272428     0.03236391
C      0.04790574     0.06899990     0.04075330
O     -1.07773204    -0.81743054     0.11545328
C      0.96028608    -0.32378447    -1.13815915
C      1.66649449    -1.62761672    -0.69012880
C      1.49172277    -1.68886003     0.85473366
C      0.90458770    -0.32623558     1.25894486
O      1.91234818     0.67315132     1.39597911
H      0.43905574     2.20226848     0.10598092
H     -0.95501639     1.74785659    -0.89378209
H     -1.08551121     1.71033534     0.87387882
H     -1.61018354    -0.67490605    -0.67373957
H      0.38583058    -0.44165775    -2.06354590
H      1.69029889     0.47305881    -1.30418386
H      1.21542062    -2.50513783    -1.15918557
H      2.72013043    -1.62131586    -0.98038114
H      0.79082173    -2.47941011     1.13287267
H      2.43117245    -1.88487175     1.38285543
H      0.28534775    -0.38430230     2.16426334
H      2.54003887     0.36724244     2.05710459
      18
Molecule       6983 -1679.83280839   CC1(O)COCC1O
C     -0.38671881     1.53456657     0.01921771
C      0.06285230     0.07886461     0.03373591
O     -1.05661638    -0.81059086     0.01581099
C      1.06573115    -0.28696676    -1.07349500
O      1.77535574    -1.43550228    -0.62681493
C      1.53127699    -1.63282302     0.76395726
C      0.85974361    -0.35662823     1.27883571
O      1.79126007     0.67456243     1.57140843
H      0.45650052     2.20832843     0.17949297
H     -0.85142822     1.78153384    -0.94303933
H     -1.12795242     1.70317107     0.80515685
H     -1.50742941    -0.70185707    -0.82779600
H      0.55582853    -0.52188052    -2.01695984
H      1.76237838     0.54350200    -1.25210920
H      0.87295754    -2.49822679     0.91323559
H      2.48510716    -1.82739029     1.27205162
H      0.18800759    -0.55010887     2.12488894
H      2.42742922     0.33325592     2.20677758
      24
Molecule       6984 -2239.71307188   CC1CCCC1(C)C
C     -0.35713782     1.46051579    -0.01418196
C     -0.00693994    -0.02724496     0.00353232
C      0.87731662    -0.47522318    -1.18375593
C      1.62648676    -1.74930907    -0.70360734
C      1.19495056    -1.95180894     0.76756536
C      0.73159082    -0.56250348     1.26696329
C      1.95067754     0.30240900     1.63994739
C     -0.19917735    -0.67590045     2.48005051
H      0.54143751     2.08637920    -0.00790050
H     -0.92371030     1.71349784    -0.91694313
H     -0.97129994     1.74557995     0.84688719
H     -0.94937844    -0.59136695    -0.05208719
H      0.27828895    -0.65375430    -2.08178747
H      1.58785862     0.31791226    -1.44263135
H      1.38679618    -2.62436913    -1.31398228
H      2.70929382    -1.61049809    -0.77761545
H      0.34774089    -2.64671810     0.81609178
H      1.98914291    -2.37669907     1.39020555
H      2.64499514     0.42543252     0.80267736
H      1.64963762     1.30169037     1.96988422
H      2.50651062    -0.16085255     2.46255295
H      0.31523196    -1.13832607     3.33017109
H     -0.55379263     0.30689609     2.81022101
H     -1.07781400    -1.28873596     2.24922248
      22
Molecule       6985 -2055.92998113   CC1CCCC1(C)O
C     -0.61593046     1.33041681     0.04702501
C      0.00152449    -0.06481789     0.00872062
C      1.00151719    -0.31314413    -1.13650504
C      1.89254820    -1.50292855    -0.67188037
C      1.47873561    -1.78722627     0.79169612
C      0.76713248    -0.50429506     1.27964581
C      1.77000618     0.53885648     1.78827724
O     -0.20852597    -0.76559865     2.28784758
H      0.14933073     2.11407688     0.06285870
H     -1.24166363     1.50399291    -0.83474174
H     -1.24539868     1.44805592     0.93443152
H     -0.81594831    -0.79290782    -0.08067987
H      0.49057234    -0.51629036    -2.08191210
H      1.61110792     0.58281626    -1.30236908
H      1.75213320    -2.38668858    -1.29992563
H      2.95266460    -1.24174559    -0.74055599
H      0.74801197    -2.60105001     0.83847200
H      2.32447581    -2.07093835     1.42726459
H      2.50911340     0.80398651     1.02550805
H      1.25906288     1.45132481     2.10575079
H      2.32228906     0.14140272     2.64885820
H      0.25539629    -0.96538056     3.10745139
      22
Molecule       6986 -2054.98495187   CC1CCOC1(C)C
C     -0.23261806     1.51592958    -0.06945796
C      0.06087822     0.01723215    -0.02741848
C      0.98980937    -0.49757509    -1.13672630
C      1.40411532    -1.86076112    -0.58208231
O      1.43091733    -1.72375125     0.83502225
C      0.75183088    -0.52061973     1.25825986
C      1.81320912     0.42846734     1.83184133
C     -0.25800455    -0.90995538     2.33933814
H      0.68587668     2.11026950    -0.04592563
H     -0.77062619     1.77588304    -0.98689128
H     -0.85648086     1.82817153     0.77504901
H     -0.89303687    -0.51992014    -0.11979534
H      0.49784932    -0.56555194    -2.11086771
H      1.85903584     0.16140496    -1.24687670
H      0.67746237    -2.63646394    -0.87112982
H      2.39272159    -2.18829416    -0.92308166
H      2.52098006     0.74994903     1.06205741
H      1.36223104     1.31926808     2.28004560
H      2.37992135    -0.09576131     2.60637418
H      0.25308449    -1.33368800     3.20896508
H     -0.83170926    -0.03849533     2.67320841
H     -0.95650330    -1.65940461     1.95608342
      22
Molecule       6987 -2050.38781750   CC1COCC1(C)C
C     -0.62621161     1.29476576    -0.00660609
C      0.11690055    -0.03861580    -0.05833010
C      1.27773511    -0.07161216    -1.07153503
O      2.25905824    -0.97433740    -0.56123162
C      1.77101876    -1.55569146     0.64092556
C      0.79725882    -0.53233596     1.25238546
C      1.59034529     0.58009132     1.96016979
C     -0.19347774    -1.17980568     2.22334680
H      0.04732381     2.12657673     0.22172779
H     -1.10085975     1.51124957    -0.96966844
H     -1.41704413     1.28247491     0.75071764
H     -0.60375968    -0.81643342    -0.34444036
H      0.94625036    -0.40172949    -2.06510462
H      1.73966961     0.91898378    -1.18864100
H      1.24888830    -2.50453781     0.43119337
H      2.62992497    -1.77608692     1.28384509
H      2.33825747     1.02416861     1.29673562
H      0.93494400     1.37911334     2.31987823
H      2.11910338     0.17307781     2.82876090
H      0.32391728    -1.60598684     3.09027104
H     -0.91350699    -0.44701977     2.60375731
H     -0.75785695    -1.98515541     1.74059678
      20
Molecule       6988 -1864.82510989   CC1COCC1(C)O
C     -0.29721145     1.49426972    -0.05717621
C      0.03914755     0.00651356    -0.00506833
C      0.93541250    -0.48486097    -1.15050234
O      1.47377452    -1.71513172    -0.69710962
C      1.82833467    -1.49706382     0.65658979
C      0.77467016    -0.52469016     1.26557545
C      1.43601767     0.53885363     2.14380922
O     -0.21847975    -1.22399345     2.02175986
H      0.60031055     2.12135920    -0.03643914
H     -0.83953287     1.72939213    -0.97919759
H     -0.93572699     1.78898084     0.78096101
H     -0.89095234    -0.56898446    -0.04338344
H      0.39482674    -0.67169724    -2.08202283
H      1.74015130     0.24427876    -1.35897187
H      1.83432421    -2.46145501     1.17234269
H      2.83750259    -1.05574047     0.72039439
H      2.14204271     1.15440367     1.57844371
H      0.68483269     1.19265366     2.59399743
H      2.00130841     0.06187684     2.95482689
H      0.18478458    -1.51394563     2.84727239
      22
Molecule       6989 -2053.35468227   CC1OCCC1(C)C
C     -0.29221562     1.46136480    -0.05518104
C      0.00937573    -0.02579103     0.02443843
O      0.86124773    -0.37367302    -1.06331316
C      1.48017961    -1.62741515    -0.77695577
C      1.24567557    -1.91021294     0.72361339
C      0.74134184    -0.55739313     1.28474894
C      1.93185667     0.33816410     1.66740931
C     -0.20029564    -0.73328661     2.47898849
H      0.62534818     2.05380521    -0.02225040
H     -0.80680097     1.68779399    -0.99310968
H     -0.94152832     1.76919389     0.77066009
H     -0.94374224    -0.58075475    -0.06200392
H      1.04867658    -2.41653784    -1.40822735
H      2.54311808    -1.54320094    -1.03020051
H      0.47611808    -2.67815347     0.85276161
H      2.14768237    -2.26342426     1.23074610
H      2.58179718     0.52466802     0.80737497
H      1.59984334     1.30682220     2.05409184
H      2.53205438    -0.13936745     2.44929879
H      0.31801896    -1.20241158     3.32219522
H     -0.58513516     0.23141434     2.82828159
H     -1.05787882    -1.36432312     2.22113160
      20
Molecule       6990 -1868.56318380   CC1OCCC1(C)O
C     -0.45037672     1.40842861    -0.00830664
C      0.08618370    -0.00972403     0.01200878
O      1.07186466    -0.16457557    -0.99686565
C      1.69200077    -1.42777784    -0.77096096
C      1.63387428    -1.67952818     0.75535295
C      0.78941502    -0.49276807     1.30482212
C      1.67678951     0.57809284     1.94084484
O     -0.23545911    -0.90063380     2.20473374
H      0.35686997     2.13999595     0.08136555
H     -0.97781469     1.59959041    -0.94666293
H     -1.15308966     1.54917578     0.81813798
H     -0.74796779    -0.71366362    -0.15720007
H      1.15431236    -2.21631745    -1.31834018
H      2.70903292    -1.37388493    -1.16866209
H      1.11969442    -2.61483732     0.98805100
H      2.62898934    -1.71802948     1.20654018
H      2.39613889     0.96491793     1.21282172
H      1.07874099     1.41053483     2.32076098
H      2.24617515     0.15405081     2.77707594
H      0.16869357    -1.07645453     3.06031726
      20
Molecule       6991 -1869.83828304   CC1OCOC1(C)C
C      0.43513360     1.50001988    -0.44427069
C     -0.07868220     0.19071108     0.14725012
O     -0.03529440    -0.85270392    -0.83232519
C      1.11953491    -1.63842245    -0.59266193
O      1.75063807    -1.14291335     0.56125818
C      0.75903152    -0.41100909     1.30452131
C      1.49727846     0.58592006     2.18860711
C     -0.09298287    -1.37203808     2.14667794
H      1.49450000     1.42433878    -0.70664732
H     -0.12646682     1.72948768    -1.35382632
H      0.30758123     2.33196220     0.25562672
H     -1.12745722     0.30308719     0.44449176
H      0.80424709    -2.68725264    -0.46942009
H      1.82973962    -1.56809235    -1.42825491
H      2.17924149     1.20554177     1.60355247
H      0.78953813     1.23680586     2.71104425
H      2.08484004     0.05195146     2.94098531
H      0.54995720    -1.96923607     2.79930724
H     -0.79919071    -0.81636842     2.77195078
H     -0.66788117    -2.04929788     1.50893870
      18
Molecule       6992 -1739.56480723   CC1(C)C(O)CC1=O
C     -0.12903455     1.48252036     0.03724897
C     -0.06072815    -0.05007203    -0.02969124
C     -1.42846653    -0.68669121     0.20410124
C      0.76343934    -0.57629744    -1.25719894
O      0.89512667     0.37023795    -2.29041577
C      2.00182708    -0.83347923    -0.34194119
C      1.07486906    -0.59792102     0.85949343
O      1.15691873    -0.83094664     2.03161987
H      0.85168691     1.94555075    -0.09730329
H     -0.78352184     1.86514680    -0.75092595
H     -0.52687108     1.79236248     1.00805000
H     -2.15204045    -0.33438907    -0.53902819
H     -1.38074038    -1.77866766     0.14225287
H     -1.80403053    -0.42683391     1.19858519
H      0.34260299    -1.51919637    -1.63259440
H      1.44739325    -0.00879739    -2.98115028
H      2.50693904    -1.80104411    -0.39266502
H      2.74435640    -0.03372416    -0.43890282
      16
Molecule       6993 -1553.24155815   CC1(O)C(O)CC1=O
C     -0.12349472     1.56483312     0.01068562
C     -0.09551265     0.03809270    -0.04467429
O     -1.38263914    -0.51733684     0.11863919
C      0.70388793    -0.53971241    -1.25717622
O      0.86929246     0.37082709    -2.31287006
C      1.93416907    -0.81766856    -0.32595328
C      0.98022909    -0.60725891     0.85106940
O      0.94477637    -0.96867646     1.99402265
H      0.86758486     2.00112560    -0.13953615
H     -0.78293184     1.93934094    -0.77569377
H     -0.50718460     1.88756212     0.98300210
H     -1.49325187    -0.69639752     1.06084937
H      0.22981823    -1.47354976    -1.58186075
H      1.33636878    -0.07158078    -3.02802363
H      2.44243952    -1.78221290    -0.38500000
H      2.67055154    -0.01025227    -0.40163534
      20
Molecule       6994 -1926.19867351   CC1CC(=O)C1(C)C
C     -0.62330964     1.30737783    -0.04541242
C      0.12567122    -0.01628751    -0.10880523
C      1.51336191    -0.04240637    -0.82255942
C      2.02930683    -0.90227627     0.33803537
O      2.98862664    -1.60244378     0.49625957
C      0.77815305    -0.62144105     1.19857583
C      1.09529080     0.40364088     2.29660509
C      0.10696236    -1.86305706     1.78181744
H      0.00156226     2.11213976     0.35460728
H     -0.95101701     1.61222703    -1.04508536
H     -1.51623834     1.23296194     0.58479477
H     -0.52522049    -0.77685847    -0.55305240
H      1.58146075    -0.48066903    -1.82128214
H      2.00283052     0.93867576    -0.84318114
H      1.62680558     1.27889092     1.91051946
H      0.17622586     0.75414384     2.77849049
H      1.72778875    -0.05482342     3.06291741
H      0.75776921    -2.34130165     2.52063527
H     -0.83482391    -1.60111858     2.27755294
H     -0.11375587    -2.60168999     1.00467051
      18
Molecule       6995 -1740.50607144   CC1CC(=O)C1(C)O
C     -0.65416117     1.30415453    -0.04989275
C      0.10959174    -0.01077173    -0.02187443
C      1.50983032    -0.08738158    -0.71872185
C      1.92819137    -0.99257290     0.43903401
O      2.67100490    -1.92802841     0.55930334
C      0.75838287    -0.52797231     1.32189026
C      1.13062517     0.56536165     2.32344415
O      0.07976533    -1.57333424     1.98044533
H     -0.03870503     2.14033783     0.29646347
H     -0.98426791     1.53682502    -1.06770770
H     -1.54533855     1.25598210     0.58444724
H     -0.52156246    -0.82308085    -0.39463832
H      1.58237058    -0.51371446    -1.72102211
H      2.03441047     0.87425038    -0.70132213
H      1.66375197     1.39868522     1.85599639
H      0.22394813     0.95508617     2.79542870
H      1.76863487     0.14122232     3.10368132
H      0.66284557    -2.34290624     1.96089550
      19
Molecule       6996 -1822.41048986   CC1NC(=O)C1(C)C
C     -0.09778097     1.57109046    -0.10449744
C      0.05413288     0.06047435    -0.00916872
N      1.14901989    -0.51634557    -0.80378589
C      1.77400815    -1.15375242     0.23784499
O      2.73527591    -1.87493599     0.30187371
C      0.74229334    -0.59188212     1.25522035
C      1.35048241     0.35543993     2.28650372
C     -0.08392903    -1.69303897     1.91939354
H      0.85043798     2.08466267     0.07247311
H     -0.45497100     1.85800508    -1.09958851
H     -0.83146611     1.93136873     0.62419807
H     -0.90943824    -0.41904680    -0.22542038
H      1.28977387    -0.58516538    -1.80166886
H      1.97184897     1.12768797     1.82558037
H      0.57137403     0.84946422     2.87775728
H      1.98674304    -0.21040413     2.97388252
H      0.54799953    -2.29274572     2.58169575
H     -0.89624263    -1.26637032     2.51846936
H     -0.52500539    -2.36768261     1.17864726
      17
Molecule       6997 -1636.22152780   CC1NC(=O)C1(C)O
C     -0.13013514     1.56537061    -0.10222411
C      0.05063627     0.06287125     0.02715013
N      1.14741402    -0.51815698    -0.77503739
C      1.74921011    -1.18106031     0.26087823
O      2.64606928    -1.98150382     0.33322590
C      0.76196353    -0.55186899     1.28562506
C      1.37006465     0.38806855     2.31296895
O     -0.06581378    -1.52832050     1.89064055
H      0.81240712     2.09954449     0.04376100
H     -0.51123455     1.82131137    -1.09657826
H     -0.85635993     1.92818288     0.63221072
H     -0.89950495    -0.45803705    -0.13214039
H      1.23043974    -0.65937891    -1.77226432
H      1.98802754     1.16060206     1.84712104
H      0.58322100     0.86824853     2.90247159
H      2.01046908    -0.18203439     2.99398204
H      0.51596571    -2.19582652     2.27391189
      19
Molecule       6998 -1809.33758509   CC1OC(=N)C1(C)C
C     -0.33806806     1.48629485    -0.05031996
C      0.12425624     0.04663610    -0.03525333
O      1.38957901    -0.13099735    -0.76682667
C      1.99957916    -0.69103782     0.33199086
N      3.16412007    -1.13135976     0.48738829
C      0.78196594    -0.58295903     1.23670224
C      0.98295628     0.31978900     2.45372708
C      0.19907621    -1.93925531     1.63985969
H      0.42746904     2.16133880     0.33942327
H     -0.57310604     1.79302512    -1.07401221
H     -1.24460864     1.60020484     0.55336838
H     -0.63460585    -0.60593618    -0.48054698
H      3.71489239    -1.04181877    -0.36840888
H      1.42562471     1.28301864     2.18889984
H      0.03137817     0.50548186     2.96347943
H      1.65887553    -0.16790269     3.16196250
H      0.87382771    -2.45062602     2.33235687
H     -0.76926686    -1.81115948     2.13627436
H      0.05552572    -2.58896935     0.77120205
      17
Molecule       6999 -1623.24400447   CC1OC(=N)C1(C)O
C     -0.36756704     1.47756235    -0.05069379
C      0.12225631     0.05039439    -0.00179064
O      1.39446466    -0.12432186    -0.73487406
C      1.99825318    -0.69573234     0.35511821
N      3.13307903    -1.20663264     0.51365623
C      0.79303214    -0.53855634     1.27329837
C      0.98912364     0.35554825     2.48804216
O      0.18943007    -1.77050212     1.62208926
H      0.38664861     2.17677936     0.31893862
H     -0.61357427     1.75423405    -1.08011863
H     -1.27325001     1.58527401     0.55485086
H     -0.61682043    -0.64955319    -0.39998230
H      3.68375270    -1.18877899    -0.34654204
H      1.41989693     1.32440483     2.22179964
H      0.03333933     0.51584914     2.99525029
H      1.67665656    -0.13047535     3.18729385
H      0.87182908    -2.31782492     2.02851821
      18
Molecule       7000 -1760.23810669   CC1OC(=O)C1(C)C
C     -0.31146860     1.49252902    -0.05985230
C      0.11049614     0.04068772    -0.03160297
O      1.36859364    -0.17563804    -0.76971029
C      1.98094209    -0.72270356     0.32599705
O      3.09461011    -1.13449089     0.40872117
C      0.75611885    -0.58733630     1.24214220
C      0.98109916     0.31480371     2.45512070
C      0.16983707    -1.94115030     1.65065108
H      0.47766301     2.15005325     0.31247830
H     -0.54884720     1.79356976    -1.08435679
H     -1.20700830     1.63948746     0.55278780
H     -0.66394652    -0.59750568    -0.46873977
H      1.43631215     1.27133791     2.18724930
H      0.03503070     0.51637914     2.96866463
H      1.65087325    -0.18187881     3.16323031
H      0.85078716    -2.45998906     2.33171338
H     -0.78806690    -1.80608815     2.16457284
H      0.00421711    -2.58771277     0.78346409
      17
Molecule       7001 -1636.82393689   CC1OC(=O)C1(C)N
C     -0.32270521     1.50976376    -0.07515814
C      0.10285869     0.06103466    -0.02925614
O      1.38240137    -0.15389374    -0.74127725
C      1.94608218    -0.75858493     0.34006649
O      3.02720480    -1.24836486     0.43710967
C      0.72324693    -0.57476581     1.25437081
C      0.96802676     0.34092792     2.45360534
N      0.14385249    -1.87271690     1.58950332
H      0.45342731     2.17435661     0.31204983
H     -0.53787221     1.80422919    -1.10645848
H     -1.23399792     1.65546433     0.51430953
H     -0.65050309    -0.60084240    -0.46214888
H      1.43190406     1.29143510     2.17574142
H      0.02368202     0.56043380     2.96496224
H      1.63347530    -0.16029816     3.16274635
H      0.87025641    -2.47076200     1.97468078
H     -0.55879874    -1.76666288     2.31662822
      16
Molecule       7002 -1573.06583729   CC1OC(=O)C1(C)O
C     -0.33794596     1.48379841    -0.05388487
C      0.10929703     0.04274219     0.00237270
O      1.37385152    -0.17314459    -0.73394213
C      1.97405887    -0.75286547     0.34665810
O      3.05912452    -1.23712024     0.41964161
C      0.75862765    -0.55451295     1.27899653
C      0.99614277     0.34045195     2.48464897
O      0.11832943    -1.76439090     1.62957510
H      0.43806082     2.16306049     0.30779285
H     -0.57926004     1.76095256    -1.08395515
H     -1.23763707     1.62246410     0.55422865
H     -0.64877116    -0.63732146    -0.39324103
H      1.46370780     1.28919577     2.20846105
H      0.04987417     0.54368323     2.99435232
H      1.66779981    -0.16355661     3.18760926
H      0.71635563    -2.26163901     2.19983676
      19
Molecule       7003 -1797.58433274   CN1CC(=O)C1(C)C
C     -0.12530876     1.51586269    -0.05041145
N     -0.01548097     0.08049524     0.08491674
C     -1.23583253    -0.69827531     0.36050875
C     -0.39374325    -1.56013908     1.30961189
O     -0.54780128    -2.59452506     1.88672417
C      0.75994780    -0.53845069     1.21061839
C      2.11456417    -1.09493007     0.78319153
C      0.86639313     0.29402063     2.49731617
H      0.87036114     1.95951349    -0.15058184
H     -0.68237013     1.75226390    -0.96330397
H     -0.63950668     2.01246952     0.79264811
H     -2.02608778    -0.15232638     0.90592826
H     -1.68979566    -1.19391131    -0.50495324
H      2.01973150    -1.67332756    -0.13881530
H      2.82571089    -0.28065382     0.60424866
H      2.52647335    -1.74150901     1.56443286
H      1.26275950    -0.32642075     3.30616687
H      1.54560381     1.14150616     2.35642737
H     -0.10373406     0.68449961     2.81952931
      20
Molecule       7004 -1853.64289115   CC1(C)C(O)CC1O
C     -0.08033593     1.49824728     0.00827370
C     -0.02123580    -0.03222325     0.00173569
C     -1.40086108    -0.63163891    -0.25470159
C      1.14104774    -0.57416926    -0.88678154
O      1.51335273     0.27914414    -1.94455598
C      2.04920764    -0.66008528     0.36939249
C      0.75808183    -0.59799446     1.22918741
O      0.73269949     0.23057317     2.36869095
H      0.89612639     1.95107594     0.19007087
H     -0.44228024     1.86288508    -0.95690526
H     -0.75896738     1.84317973     0.79314025
H     -1.79687197    -0.30285017    -1.22212358
H     -1.36777229    -1.72697283    -0.26107140
H     -2.11206035    -0.32250088     0.51954761
H      0.89708049    -1.57823725    -1.26454317
H      2.26179661    -0.11655987    -2.40191637
H      2.70664645    -1.52679222     0.47862329
H      2.62852862     0.25984066     0.48459854
H      0.40116417    -1.60909176     1.47549892
H      1.27493487    -0.17796612     3.05060355
      18
Molecule       7005 -1669.83721005   CC1(O)C(O)CC1O
C     -0.09931730     1.52712745    -0.00856780
C     -0.01929402     0.00566963    -0.00092030
O     -1.29417782    -0.58442244    -0.16991194
C      1.12519836    -0.56811445    -0.88959529
O      1.51947379     0.26842482    -1.95257447
C      2.02057098    -0.67157285     0.37543152
C      0.72169125    -0.57906898     1.22575061
O      0.70411167     0.24350424     2.36720534
H      0.87369030     1.98990363     0.16629062
H     -0.45746774     1.87640601    -0.98286225
H     -0.78601555     1.85909065     0.77318380
H     -1.75090612    -0.11157766    -0.87392189
H      0.82758132    -1.56271800    -1.24835253
H      2.24933231    -0.15375163    -2.41611684
H      2.65199136    -1.55514914     0.49195387
H      2.62224631     0.23305023     0.49691452
H      0.31395071    -1.57552936     1.44015765
H      1.14410448    -0.22336930     3.08383586
      24
Molecule       7006 -2225.95869183   CC1CC(C)C1(C)C
C     -0.13608884     1.58704542    -0.06931704
C      0.05849008     0.07934602     0.00767017
C      1.10316833    -0.60502941    -0.91150926
C      1.40178896    -1.60786199     0.23294037
C      2.81996998    -2.12581778     0.42640679
C      0.75885535    -0.59106564     1.24623706
C      1.78951670     0.31950393     1.92028458
C     -0.17403867    -1.19395732     2.29377006
H      0.80969555     2.12751766     0.04001355
H     -0.56573455     1.87111213    -1.03675897
H     -0.81809581     1.94668861     0.70983419
H     -0.91250362    -0.41111507    -0.13446105
H      0.75813468    -1.00742494    -1.86787672
H      1.95961780     0.05097223    -1.10530975
H      0.72154185    -2.46350689     0.13956999
H      3.54678692    -1.31032375     0.49905857
H      2.90785482    -2.73321788     1.33464391
H      3.11848939    -2.75628914    -0.41894855
H      2.48130179     0.77481740     1.20516682
H      1.29459435     1.13285125     2.46222286
H      2.38884150    -0.24152979     2.64570195
H      0.38262768    -1.78807748     3.02886854
H     -0.71197600    -0.41319336     2.84536391
H     -0.91998582    -1.84955708     1.83135997
      22
Molecule       7007 -2042.64937073   CC1CC(C)C1(C)O
C     -1.33310604     0.57802560    -1.30931686
C     -0.12258591    -0.24863132    -0.90213731
C      1.30276056     0.20897239    -1.31311830
C      1.83283825    -0.34813629     0.03580603
C      2.97130269     0.35309926     0.76010414
C      0.37713650    -0.29523352     0.58458751
C      0.04291286     0.94429172     1.40893446
O      0.06291783    -1.47236821     1.31280848
H     -1.22138210     1.63102660    -1.03027586
H     -1.48172860     0.54120130    -2.39429982
H     -2.25232191     0.20455377    -0.84248105
H     -0.26477370    -1.29076069    -1.20863199
H      1.72399092    -0.20279521    -2.23319872
H      1.37934389     1.30158476    -1.35762914
H      2.07309422    -1.40974292    -0.08681399
H      2.77644670     1.42317615     0.88801602
H      3.13698830    -0.08027658     1.75251631
H      3.90610478     0.25549980     0.19709696
H      0.32321798     1.87037468     0.89874983
H     -1.03478267     0.99743000     1.60805416
H      0.56505751     0.91115743     2.36968078
H     -0.81540923    -1.36772816     1.69442885
      22
Molecule       7008 -2040.76935236   CC1CC(O)C1(C)C
C     -0.86801198     1.17344501    -0.08838200
C      0.07032538    -0.02390681    -0.14308064
C      1.45741623     0.12815444    -0.82598183
C      2.02827033    -0.84476623     0.23229835
O      3.33844633    -0.68390349     0.71783748
C      0.79345622    -0.54498338     1.15277441
C      1.10385643     0.55657116     2.17028540
C      0.16203944    -1.74883903     1.84482666
H     -0.38011946     2.05579367     0.33811475
H     -1.21046093     1.44217702    -1.09397188
H     -1.75768999     0.95945175     0.51474207
H     -0.45984696    -0.86924637    -0.59768741
H      1.55414172    -0.14221788    -1.88019679
H      1.85951811     1.13954298    -0.69113485
H      1.98027873    -1.87828139    -0.12589174
H      3.45228706     0.23756283     0.97187280
H      1.52206560     1.45778702     1.70780677
H      0.20045938     0.86243468     2.70794013
H      1.82661687     0.19598735     2.90986641
H      0.82508175    -2.15201916     2.61932954
H     -0.78571838    -1.48204072     2.32801836
H     -0.04362736    -2.55324981     1.13016045
      20
Molecule       7009 -1857.09921331   CC1CC(O)C1(C)O
C     -0.87296882     1.19196582    -0.06412786
C      0.04879599    -0.01741278    -0.08308344
C      1.42399421     0.06803104    -0.80415209
C      1.99806204    -0.86424009     0.29099507
O      3.32117450    -0.71798952     0.74649388
C      0.78989832    -0.47879250     1.20689043
C      1.12415254     0.62405210     2.20728150
O      0.11038590    -1.54611409     1.84341776
H     -0.36010664     2.09104014     0.29356885
H     -1.24939873     1.40746763    -1.06998752
H     -1.73942615     1.01862020     0.58310619
H     -0.49779272    -0.89099789    -0.45312638
H      1.48672163    -0.26151709    -1.84300980
H      1.85170569     1.07572652    -0.73279978
H      1.89118791    -1.91485891     0.00599781
H      3.48514947     0.21870256     0.89580466
H      1.57297869     1.50189336     1.73002381
H      0.22055135     0.95078731     2.72883723
H      1.84043222     0.25330479     2.94991622
H      0.63420046    -1.82538144     2.60273398
      22
Molecule       7010 -2041.79909540   CC1OC(C)C1(C)C
C     -1.04171781     1.04250503    -1.05649585
C     -0.04005899    -0.05537388    -0.76318988
O      1.28345802     0.24709494    -1.25925496
C      1.89384534    -0.31189444    -0.07425568
C      3.07964200     0.49583204     0.41169819
C      0.52142279    -0.31447481     0.67075405
C      0.32668990     0.84378092     1.64865911
C      0.11726157    -1.63874998     1.31218701
H     -0.73007685     2.00142502    -0.63561351
H     -1.14394648     1.16597927    -2.13954024
H     -2.02680993     0.78376306    -0.65306072
H     -0.39984935    -0.99822276    -1.20731261
H      2.22071491    -1.34582453    -0.27376251
H      2.80695631     1.53225970     0.62441833
H      3.50486006     0.05002188     1.31754405
H      3.85889977     0.50238146    -0.35732466
H      0.60868816     1.80647444     1.21551517
H     -0.72065785     0.91363853     1.96197436
H      0.93071470     0.69459433     2.55025839
H      0.71604137    -1.84349026     2.20737991
H     -0.93505508    -1.62448252     1.61919237
H      0.25262374    -2.47652467     0.62027308
      20
Molecule       7011 -1857.32135166   CC1OC(C)C1(C)O
C     -1.03704622     1.04642878    -1.09724312
C     -0.05168225    -0.05246464    -0.75981363
O      1.28170350     0.22101732    -1.24925871
C      1.87784044    -0.31733446    -0.04544478
C      3.07345665     0.47883513     0.43059303
C      0.50870831    -0.27484883     0.68092935
C      0.29691649     0.86300173     1.66801699
O      0.21082720    -1.52567701     1.27039407
H     -0.71083740     2.01615228    -0.71237138
H     -1.13817192     1.13217398    -2.18389441
H     -2.02659538     0.81787794    -0.68612402
H     -0.41227601    -1.01766090    -1.14731068
H      2.16063419    -1.37004610    -0.19435665
H      2.82058200     1.52884446     0.59975354
H      3.46952795     0.05507376     1.35943494
H      3.86640224     0.43984104    -0.32289522
H      0.57541767     1.83034255     1.24369668
H     -0.75788491     0.92604521     1.96355593
H      0.89407659     0.69634360     2.56955710
H     -0.59793318    -1.43583562     1.78524640
      14
Molecule       7012 -1491.12627834   O=C(CC#C)CC#C
O      0.00485418    -0.21643667    -0.00567382
C     -0.01135154     0.98197035     0.00214020
C      1.25369898     1.84801756    -0.14768484
C      2.50160243     1.11439075    -0.04051485
C      3.53668880     0.51351319     0.05034556
C     -1.29932135     1.81147645     0.16301703
C     -2.52696233     1.04584538     0.04613140
C     -3.54545035     0.41844604    -0.05268862
H      1.18188390     2.34539160    -1.12631943
H      1.21145375     2.66067965     0.59012600
H      4.44776906    -0.02563303     0.13252144
H     -1.24078110     2.29785213     1.14804316
H     -1.27920217     2.63450529    -0.56416153
H     -4.44164359    -0.14401206    -0.14200487
      13
Molecule       7013 -1407.68634424   O=C(CC#C)CC#N
O     -0.04741144    -0.18283995     0.01307901
C     -0.02604516     1.01427444     0.01406499
C      1.25690401     1.85375739     0.11201554
C      2.48350937     1.08576657     0.00363809
C      3.50048516     0.45545441    -0.08761804
C     -1.30641888     1.86976649    -0.08679146
C     -2.53419753     1.09776505     0.04835554
N     -3.51932704     0.50650664     0.15889612
H      1.21620405     2.64099638    -0.65357019
H      1.21681063     2.38721711     1.07344095
H      4.39661551    -0.10871922    -0.16941450
H     -1.28176061     2.66419459     0.66865492
H     -1.29926157     2.37847641    -1.05968315
      12
Molecule       7014 -1323.16270130   O=C(CC#N)CC#N
O      0.00419996    -0.16152107    -0.00296496
C     -0.01203619     1.03449066     0.00375482
C      1.25891938     1.89898063    -0.06867785
C      2.49061552     1.12528490     0.01206864
N      3.47923536     0.53377084     0.07858202
C     -1.30597837     1.86329437     0.08570111
C     -2.51623156     1.05740612    -0.00391910
N     -3.48844107     0.44005921    -0.07722358
H      1.23933485     2.46232524    -1.01090995
H      1.23806410     2.64955370     0.73107342
H     -1.30154858     2.41634278     1.03420518
H     -1.30562684     2.62309382    -0.70556474
      14
Molecule       7015 -1427.93105473   N=C(CC#C)NC=O
N      0.49279069     0.90548727    -1.72811892
C     -0.01947476     0.31770470    -0.73126577
C     -1.47935830    -0.13408869    -0.79800017
C     -2.18565958    -0.12747814     0.47717383
C     -2.73241703    -0.13863794     1.54829446
N      0.62467933    -0.03468078     0.47051651
C      1.94474488     0.17646817     0.78153357
O      2.77469111     0.66734414     0.05006122
H      1.48073007     1.10207206    -1.56259118
H     -1.97263145     0.51083186    -1.52943139
H     -1.49814020    -1.14998454    -1.21579135
H     -3.24341058    -0.13405194     2.47974520
H      0.03339864    -0.40817236     1.20132343
H      2.17709484    -0.16673227     1.80772133
      13
Molecule       7016 -1353.74751282   N=C(CC#C)OC=O
N     -0.01544045     1.57219337    -0.18458527
C      0.02786892     0.31622574    -0.16692901
C     -1.15605653    -0.58361582     0.10597293
C     -2.42254843     0.10244049     0.29763673
C     -3.48617384     0.63261454     0.46219784
O      1.14356099    -0.48037323    -0.42803644
C      2.35750228    -0.11212745     0.08051223
O      3.36110784    -0.67502955    -0.21925584
H      0.87337195     2.00227901    -0.43844554
H     -1.22104580    -1.29485583    -0.72837864
H     -0.91091292    -1.19852911     0.98274310
H     -4.42060961     1.11678011     0.60376922
H      2.27819256     0.72223334     0.79755688
      13
Molecule       7017 -1340.97016501   N=C(CC#N)NC=O
N     -0.11748265     1.47681891     0.06255177
C     -0.02634550     0.21879009     0.04011009
C     -1.26043742    -0.67320578     0.10854365
C     -2.51579955     0.06319911     0.19982598
N     -3.54255526     0.58458826     0.27342235
N      1.15663866    -0.55025410    -0.04682314
C      2.44163815    -0.06069894    -0.12384859
O      2.74902057     1.10758520    -0.12847612
H      0.80281519     1.91441855     0.00852914
H     -1.29582371    -1.31982391    -0.77844035
H     -1.18186214    -1.34294593     0.97536738
H      1.06496334    -1.55560417    -0.05404472
H      3.18233732    -0.88035340    -0.18271325
      12
Molecule       7018 -1270.02017939   N=C(CC#N)OC=O
N     -0.06614397     1.54809162    -0.14556021
C      0.01734668     0.29511203    -0.14730502
C     -1.15422995    -0.62500556     0.11441040
C     -2.42243468     0.06491917     0.31982958
N     -3.44796183     0.56562880     0.49002741
O      1.13537995    -0.48215479    -0.41636842
C      2.36198125    -0.07866556     0.04924013
O      3.36266457    -0.62768455    -0.27725511
H      0.80240372     2.02053133    -0.39199743
H     -1.24315964    -1.31877208    -0.73022069
H     -0.92727715    -1.24823303     0.98784851
H      2.28690376     0.76241213     0.75782365
      14
Molecule       7019 -1432.12470051   N=CNC(=O)CC#C
N      0.09886435     1.25698424    -1.12951537
C     -0.38357653     0.55566831    -0.18784947
N     -1.74764912     0.30851588    -0.13589253
C     -2.34520219    -0.43938892     0.84831540
O     -1.74220053    -0.95457126     1.76450160
C     -3.87320307    -0.59945597     0.73047099
C     -4.51403505     0.05231720    -0.40066176
C     -5.01569644     0.60174711    -1.34521684
H      1.10804065     1.34358163    -1.02305037
H      0.15166290     0.08816697     0.64087790
H     -2.31995681     0.70699604    -0.86961442
H     -4.06489148    -1.67856668     0.71699344
H     -4.29008400    -0.23501686     1.67640953
H     -5.47341032     1.08183899    -2.17511543
      13
Molecule       7020 -1336.85558542   N=CNC(=O)CC#N
N      0.35737063     1.24312258     0.00382132
C      0.07210328     0.01199992     0.00161597
N     -1.23289845    -0.49257648     0.01105245
C     -2.43315142     0.20859372     0.02630471
O     -2.54590848     1.40210731     0.03439724
C     -3.64132038    -0.75958992     0.03168056
C     -4.92000247    -0.06263853     0.04876925
N     -5.95340518     0.45088972     0.06228295
H      1.36905154     1.36331474    -0.00466606
H      0.79349346    -0.81499982    -0.00815689
H     -1.29739308    -1.49848809     0.00635611
H     -3.59623109    -1.40622881    -0.85331805
H     -3.57915312    -1.41799724     0.90691411
      13
Molecule       7021 -1359.24010320   N=COC(=O)CC#C
N     -0.31829035     1.35077789     0.01441677
C     -0.05972155     0.12124070     0.00398300
O     -1.12000101    -0.75517224     0.00966600
C     -0.84519211    -2.10074615    -0.00213858
O      0.25429322    -2.56999816    -0.01656931
C     -2.16844611    -2.85276724     0.00570367
C     -2.02714599    -4.29816468     0.00028424
C     -1.93443500    -5.49437982    -0.00427286
H      0.54873580     1.88621846     0.00851428
H      0.90640145    -0.38325492    -0.00951378
H     -2.73354841    -2.51045163     0.88189986
H     -2.74596177    -2.50545293    -0.86047831
H     -1.84159544    -6.55226577    -0.00918817
      12
Molecule       7022 -1275.18395481   N=COC(=O)CC#N
N     -0.29931484     1.33630279     0.01392021
C     -0.04539002     0.10789302     0.00330055
O     -1.11946872    -0.76174957     0.00917055
C     -0.86024645    -2.10127456    -0.00214068
O      0.22611464    -2.59913453    -0.01662641
C     -2.19470315    -2.83751522     0.00646999
C     -2.04890985    -4.28741349    -0.00113426
N     -1.96546334    -5.43824090    -0.00682581
H      0.56713013     1.87272567     0.00821983
H      0.91463773    -0.40719411    -0.01013425
H     -2.76233185    -2.51783972     0.88756149
H     -2.77731301    -2.51037468    -0.86206441
      14
Molecule       7023 -1467.51811709   O=CCC(=O)CC#C
O     -0.18138834     1.24581256     1.30045716
C      0.04379425     1.32410853     0.12320369
C      1.42908335     1.58665291    -0.45729027
C      1.35744278     2.64362196    -1.56030372
O      0.61250063     2.51356220    -2.49708719
C      2.26729486     3.86156985    -1.35777610
C      2.19357720     4.85897278    -2.40951899
C      2.13639723     5.68524371    -3.27819919
H     -0.74902566     1.21140333    -0.64425755
H      2.12303350     1.83441013     0.34827562
H      1.75598841     0.65419616    -0.93672533
H      2.01135567     4.29742182    -0.38065681
H      3.29502705     3.48928724    -1.23824504
H      2.08105874     6.41356662    -4.04905443
      13
Molecule       7024 -1368.28314216   O=CNC(=O)CC#C
O     -0.50775664     0.16781130     0.00809016
C     -0.14322064     1.30862186     0.00929501
N      1.17630125     1.76131578    -0.00085965
C      2.35092568     0.98948868    -0.01472029
O      2.36804770    -0.20777134    -0.02047179
C      3.60726730     1.88440514    -0.02136996
C      4.85284183     1.14003812    -0.03824240
C      5.89188873     0.54009280    -0.05222469
H     -0.83740459     2.17429240     0.01901330
H      1.28688739     2.76535508     0.00232761
H      3.54769034     2.55092914    -0.89325432
H      3.56463337     2.53951769     0.86011659
H      6.80415254    -0.00353929    -0.06467201
      12
Molecule       7025 -1284.18432312   O=CNC(=O)CC#N
O     -0.44959059     0.11585553     0.00672801
C     -0.12643296     1.26752049     0.00875976
N      1.18353130     1.76137554    -0.00067269
C      2.36958415     1.01893933    -0.01484432
O      2.42880506    -0.17659663    -0.02177019
C      3.60909061     1.94014655    -0.02111745
C      4.86224912     1.19797633    -0.03794690
N      5.87500740     0.64510559    -0.05129423
H     -0.84600683     2.11077567     0.01961502
H      1.26495870     2.76828807     0.00346269
H      3.56732934     2.60012955    -0.89649265
H      3.58426738     2.58884170     0.86329940
      14
Molecule       7026 -1401.38740419   N=C(CC=O)NC=O
N     -0.10963253     1.43421506     0.32162627
C     -0.02463132     0.20074997     0.04583015
C     -1.26968463    -0.64734633    -0.09368335
C     -2.54737997     0.18017789    -0.05923358
O     -3.52249897    -0.14492308     0.56409117
N      1.16840187    -0.53399281    -0.14932749
C      2.45318961    -0.05032508    -0.06740446
O      2.76131548     1.09480451     0.16897493
H      0.81323673     1.86376923     0.38947842
H     -1.24625789    -1.18357830    -1.05527721
H     -1.32316870    -1.40589623     0.69511675
H     -2.52163504     1.09511358    -0.68115537
H      1.07468766    -1.51904762    -0.34891629
H      3.19786974    -0.84864746    -0.24885134
      13
Molecule       7027 -1330.04334262   N=C(CC=O)OC=O
N     -0.04088961     1.53095162     0.19993887
C      0.02876810     0.31562337    -0.12800018
C     -1.17242375    -0.58412869    -0.17337330
C     -2.48606202     0.16473039    -0.00641153
O     -3.37562578    -0.21924578     0.70413816
O      1.17193066    -0.37100017    -0.52154915
C      2.35233755    -0.13459494     0.13113922
O      3.38385506    -0.57531383    -0.26119841
H      0.84775426     2.02617369     0.13723762
H     -1.18040534    -1.09759546    -1.14536333
H     -1.09725341    -1.36429139     0.59111439
H     -2.57525634     1.08607798    -0.61591968
H      2.21473239     0.46504774     1.04631921
      13
Molecule       7028 -1298.90757779   N=C(NC=O)NC=O
N     -0.01923986     1.32340668     0.04934756
C      0.06286605     0.06113435    -0.02982061
N     -1.01874402    -0.79854832     0.08467132
C     -2.34891051    -0.46394129     0.29676124
O     -2.81605318     0.63432332     0.42279787
N      1.29070811    -0.63615507    -0.24732097
C      1.53625895    -1.97911714    -0.35620826
O      0.71399584    -2.87029792    -0.28230374
H      0.88836871     1.77195675    -0.06090696
H     -0.79150212    -1.78651862    -0.00185233
H     -2.95382734    -1.39203468     0.33642884
H      2.09376398    -0.03121295    -0.33456170
H      2.60883290    -2.17857015    -0.52635606
      14
Molecule       7029 -1405.78122550   N=CNC(=O)CC=O
N      0.92485247     0.40088434    -0.71019590
C     -0.10265975     0.52357926     0.02364268
N     -1.29089131    -0.09680005    -0.34340682
C     -2.45120809    -0.02371667     0.39759449
O     -2.53674358     0.60460375     1.43292735
C     -3.63930354    -0.77686431    -0.18350874
C     -4.86731200     0.12538265    -0.26269643
O     -5.64580356     0.10331200    -1.17707636
H      1.71030494     0.91058632    -0.30988789
H     -0.19947268     1.07775871     0.95872966
H     -1.26594494    -0.62683039    -1.20300071
H     -3.45701807    -1.22938485    -1.16061673
H     -3.88186755    -1.57625057     0.52979103
H     -4.98498537     0.80129261     0.60792999
      14
Molecule       7030 -1344.83311330   N=CNC(=O)NC=N
N      0.50097507     1.09119740    -0.30479042
C      0.11712725    -0.04574283     0.09687845
N     -1.21301747    -0.45606091     0.13939593
C     -2.36158576     0.35337933     0.03247358
O     -2.37362944     1.54770234     0.08357197
N     -3.49373683    -0.46693681    -0.14405794
C     -4.83182379    -0.08858508    -0.06770785
N     -5.23807740     1.00192746     0.42933313
H      1.51614956     1.15111808    -0.24933276
H      0.77326358    -0.85747226     0.43800447
H     -1.35877057    -1.40556036     0.44213200
H     -3.32919978    -1.38397328    -0.52669925
H     -5.47182342    -0.88122813    -0.47746829
H     -6.25430148     1.04594747     0.37838648
      13
Molecule       7031 -1293.31207586   N=CNC(=O)NC=O
N      0.45646855     1.17396292    -0.24378917
C      0.10496158     0.00023711     0.06835372
N     -1.21572221    -0.45091659     0.06365780
C     -2.37988877     0.32350040    -0.04249022
O     -2.43503007     1.51560130     0.01311855
N     -3.50252038    -0.52345520    -0.22988322
C     -4.83973275    -0.16300240    -0.10174230
O     -5.26523501     0.87797455     0.31226765
H      1.46862004     1.26236044    -0.17218180
H      0.77928154    -0.81503298     0.36071223
H     -1.33547958    -1.42281239     0.29949329
H     -3.33643823    -1.45213987    -0.58875380
H     -5.48734180    -1.00321598    -0.42756419
      13
Molecule       7032 -1287.53522368   N=CNC(=O)OC=N
N      0.32565033     1.23627569    -0.11889225
C      0.01865372     0.01383652    -0.01779781
N     -1.29115993    -0.46207802     0.03099602
C     -2.45986114     0.26457134    -0.02190302
O     -2.59731603     1.44820295    -0.11803816
O     -3.49145644    -0.65714756     0.05910808
C     -4.77121066    -0.16672844     0.02765853
N     -5.71791464    -0.99109994     0.10052914
H      1.33904277     1.33725482    -0.13506224
H      0.72261335    -0.82459669     0.04464887
H     -1.41649430    -1.45881769     0.11240261
H     -4.80242477     0.91960063    -0.06000998
H     -6.60751533    -0.49557830     0.06630761
      13
Molecule       7033 -1334.88269565   N=COC(=O)CC=O
N     -0.18476318     1.26570043     0.43015947
C     -0.03809032     0.08610120     0.02566966
O     -1.09417197    -0.78340790     0.20239416
C     -0.95091696    -2.06716135    -0.24478777
O      0.03841979    -2.49933060    -0.77246304
C     -2.20487282    -2.86454173     0.02044785
C     -1.88918453    -4.28555415     0.48024943
O     -2.58351869    -4.89390393     1.24753575
H      0.66014612     1.80434621     0.24396117
H      0.81866164    -0.38048697    -0.45980502
H     -2.87298987    -2.36918101     0.72491154
H     -2.73223764    -2.95579996    -0.94035058
H     -0.97109057    -4.71794926     0.03362476
      12
Molecule       7034 -1235.04907668   N=COC(=O)NC=O
N     -0.32108809     1.36542541     0.01434995
C     -0.05195536     0.13881309     0.00388476
O     -1.10629196    -0.74471806     0.00950243
C     -0.80264360    -2.08813182    -0.00237149
O      0.29592259    -2.55680930    -0.01672347
N     -2.01216993    -2.76543785     0.00660724
C     -2.19301368    -4.14843973     0.00073349
O     -1.32708059    -4.97538318    -0.01275799
H      0.54043411     1.90918434     0.00826785
H      0.91566941    -0.36282450    -0.00988492
H     -2.83792028    -2.18404758     0.01904135
H     -3.27472693    -4.38521709     0.01159325
      14
Molecule       7035 -1442.80428417   O=CCC(=O)CC=O
O      0.54108943    -0.15724710     0.41590315
C      0.24175506     0.86324916    -0.14381437
C      1.03762665     2.15421608    -0.00148860
C      1.11119105     2.94295679    -1.30435516
O      0.17739483     2.97866992    -2.07268679
C      2.41035642     3.68488484    -1.59881191
C      2.17692561     5.01565454    -2.30227262
O      2.82957415     5.99962142    -2.07833358
H     -0.64110396     0.94090568    -0.80837928
H      0.49655217     2.79139311     0.71518170
H      2.01837707     1.94026703     0.42898294
H      3.03041123     3.83706345    -0.71262983
H      2.97994366     3.04700787    -2.29238687
H      1.35245450     5.00371267    -3.04202120
      13
Molecule       7036 -1345.11235501   O=CCC(=O)NC=O
O      0.64770535    -0.27033270    -0.11161926
C      0.28496553     0.85838089    -0.30288115
C      1.12343435     2.08149535     0.05954050
C      1.01604799     3.14484877    -1.03133330
O     -0.04975677     3.54367625    -1.42429203
N      2.25051509     3.57761018    -1.52806246
C      2.48148458     4.53256743    -2.52249315
O      1.64987509     5.15047751    -3.12252923
H     -0.69664334     1.10497917    -0.75472826
H      0.67505058     2.51838030     0.96151691
H      2.14050518     1.76211859     0.29766119
H      3.07694345     3.15888916    -1.12741756
H      3.57195106     4.64814880    -2.68760989
      12
Molecule       7037 -1241.32479888   O=CNC(=O)NC=O
O     -0.50601604     0.20286719     0.34864834
C     -0.15662444     1.30901774     0.05294164
N      1.15715673     1.75822755    -0.08139804
C      2.32342276     0.96575843    -0.01506490
O      2.33961956    -0.22788752    -0.02150961
N      3.46776852     1.78881714     0.05998498
C      4.79323681     1.37688540    -0.07895429
O      5.17247372     0.28385449    -0.38644178
H     -0.85916385     2.14471427    -0.14220833
H      1.25738876     2.73152482    -0.32951619
H      3.34119842     2.75631214     0.31853905
H      5.47286832     2.22919626     0.12525386
      14
Molecule       7038 -1505.63492477   CC#CC(=O)C#CC
C      0.04087307     1.44573566    -0.11897986
C      0.03198601    -0.00212343    -0.01025902
C      0.01625766    -1.20553268     0.08104379
C     -0.02307592    -2.64628971     0.19274564
O     -1.05912153    -3.26398231     0.35968101
C      1.26421665    -3.29610956     0.09068019
C      2.33130029    -3.85395705     0.00751047
C      3.61039143    -4.53390568    -0.09143554
H      1.05528174     1.83190701    -0.26220074
H     -0.57123650     1.77420173    -0.96604188
H     -0.37371549     1.90460924     0.78524349
H      3.61386225    -5.23115793    -0.93637123
H      4.43273545    -3.82492099    -0.23200787
H      3.81203044    -5.11387504     0.81577732
      14
Molecule       7039 -1499.11384637   CC#CC(=O)CC#C
C      0.09987343     1.46292707     0.00864449
C      0.02712649     0.01237773    -0.00014914
C     -0.05498164    -1.19185252    -0.00715213
C     -0.14276316    -2.63712490    -0.01563082
O     -1.19631140    -3.22820505    -0.01571677
C      1.22477806    -3.34133876    -0.02444054
C      1.15394577    -4.79154900    -0.03304573
C      1.10697788    -5.99106051    -0.04019932
H      1.13639073     1.81427040    -0.01546686
H     -0.42227201     1.88157154    -0.85846454
H     -0.37604270     1.86794145     0.90827184
H      1.77964312    -2.96772686    -0.89596718
H      1.78539747    -2.97835426     0.84789365
H      1.05671546    -7.05160896    -0.04649579
      13
Molecule       7040 -1416.10438377   CC#CC(=O)CC#N
C      0.07729893     1.45542322     0.00891349
C      0.02128965     0.00482728     0.00187419
C     -0.04871876    -1.20028260    -0.00375437
C     -0.11920138    -2.64138339    -0.01059119
O     -1.15524043    -3.26055605    -0.00357984
C      1.26021429    -3.32659920    -0.02781735
C      1.18703003    -4.78220472    -0.03469205
N      1.15862034    -5.93616404    -0.04043348
H      1.11003255     1.81783503     0.00293798
H     -0.43418980     1.86414476    -0.86910932
H     -0.42086137     1.85512006     0.89866931
H      1.81346028    -2.97516664    -0.90706095
H      1.83078804    -2.98430788     0.84392671
      14
Molecule       7041 -1432.99631117   CC#CC(=N)NC=O
C     -0.20949606     1.43452889     0.00480037
C     -0.19717767    -0.01752345    -0.05990786
C     -0.21723585    -1.22106587    -0.11837595
C     -0.19735507    -2.65662936    -0.18116496
N     -1.25338846    -3.33539041    -0.38040523
N      1.11408164    -3.17382191     0.00377082
C      1.48207956    -4.49456645     0.00166142
O      0.73975484    -5.43734939    -0.15975253
H      0.43496381     1.86950854    -0.76673636
H     -1.22219988     1.82294221    -0.14406179
H      0.14768773     1.78923720     0.97763856
H     -1.03340230    -4.33257634    -0.39120712
H      1.84342616    -2.49226764     0.15114534
H      2.57014875    -4.60909151     0.16952614
      13
Molecule       7042 -1362.19630031   CC#CC(=N)OC=O
C      0.40477793     1.00580707    -0.29256491
C      0.10081526    -0.39979975    -0.08775261
C     -0.16624914    -1.56227291     0.08688028
C     -0.51666778    -2.93093827     0.30453639
N     -1.66386066    -3.26901671     0.71339591
O      0.44644490    -3.90416962     0.05344045
C      1.70437394    -3.59990662    -0.39002412
O      2.50377360    -4.45836766    -0.59472174
H      1.24124210     1.32169425     0.33978038
H      0.68000881     1.19905209    -1.33478501
H     -0.46026898     1.63053273    -0.04839924
H     -1.71977377    -4.28559940     0.80664209
H      1.86732984    -2.52154965    -0.52364765
      14
Molecule       7043 -1428.35838868   CC#CC(=O)NC=N
C      0.13639780     1.48155018     0.01981490
C      0.04471842     0.03350806    -0.05960382
C     -0.04373926    -1.16701706    -0.12896009
C     -0.21648879    -2.60857715    -0.23132442
O     -1.25618079    -3.13172434    -0.54850072
N      0.96257909    -3.28901097     0.08167293
C      1.20664942    -4.65967134     0.10135058
N      0.34776251    -5.54794860    -0.17741592
H      0.90308928     1.86397226    -0.66256373
H     -0.81658536     1.95086063    -0.24497103
H      0.40159447     1.80250988     1.03291858
H      1.74227250    -2.69901959     0.32679501
H      2.24792917    -4.84972557     0.39284456
H      0.77186763    -6.47035003    -0.08969577
      13
Molecule       7044 -1376.33220612   CC#CC(=O)NC=O
C      0.08847216     1.47745702     0.02624006
C      0.02717115     0.02840048    -0.05435248
C     -0.03648752    -1.17373086    -0.12463381
C     -0.16817320    -2.61582507    -0.22351983
O     -1.19194084    -3.17823709    -0.51827058
N      1.04185585    -3.27115976     0.06609473
C      1.29379255    -4.64077709     0.07150750
O      0.51094353    -5.51489172    -0.17364037
H      0.82288092     1.87710479    -0.68117697
H     -0.88350631     1.92507756    -0.20419766
H      0.38192790     1.80069480     1.03068066
H      1.82104324    -2.67174611     0.29805067
H      2.35357713    -4.82585626     0.34247025
      13
Molecule       7045 -1364.60342663   CC#CC(=O)OC=N
C      0.10013532     1.42058814     0.01581077
C      0.06575251    -0.03006787    -0.00631128
C      0.03989556    -1.23453152    -0.02325519
C     -0.06306018    -2.66507397    -0.04645047
O     -1.08961731    -3.29092171    -0.09265916
O      1.18928006    -3.22856241    -0.00813289
C      1.27408505    -4.60027626    -0.02382235
N      2.42081362    -5.11496092     0.01128491
H      1.12082333     1.79565595    -0.10848072
H     -0.51970361     1.83597334    -0.78570240
H     -0.28851934     1.79893245     0.96743141
H      0.30032011    -5.08759118    -0.06631256
H      2.34175885    -6.13092148    -0.00556024
      18
Molecule       7046 -1807.25801871   CC#CC(C)C#CC
C      0.04006225     1.50333290     0.11787447
C      0.04023716     0.04898231     0.04770152
C      0.04976223    -1.15272045    -0.01583381
C      0.03359841    -2.61979355    -0.07925552
C     -1.41286037    -3.16758775     0.01650973
C      0.71022188    -3.11829337    -1.28352493
C      1.24833295    -3.54640360    -2.27113568
C      1.90733906    -4.05386965    -3.46622946
H      0.58177673     1.86042487     1.00078975
H      0.51897579     1.94267920    -0.76420265
H     -0.97974715     1.90021194     0.17255734
H      0.58371536    -2.99884545     0.79507760
H     -2.00572612    -2.81935501    -0.83231884
H     -1.40032773    -4.26057512     0.00992661
H     -1.88448224    -2.81970077     0.93920640
H      2.77974934    -4.66589224    -3.21159832
H      1.22984045    -4.67537553    -4.06225046
H      2.25337921    -3.23456487    -4.10610393
      16
Molecule       7047 -1618.02061565   CC#CC(O)C#CC
C     -0.13537902     1.50562850    -0.00089926
C     -0.01663596     0.05525503    -0.00117541
C      0.08681372    -1.14404537     0.00200668
C      0.17613458    -2.61169055     0.00692496
O     -1.09004980    -3.22562107     0.25167541
C      0.80098549    -3.10750234    -1.22827010
C      1.28660770    -3.52789392    -2.24634560
C      1.88057274    -4.03673878    -3.47352445
H      0.57505231     1.96050480     0.69794300
H      0.06065510     1.92252121    -0.99474955
H     -1.14124396     1.81892205     0.29958214
H      0.78999459    -2.92412539     0.86190381
H     -1.66704200    -2.97755974    -0.47992524
H      1.30710663    -4.88269054    -3.86811947
H      1.91447329    -3.26540233    -4.25060584
H      2.90556681    -4.38334765    -3.30245984
      18
Molecule       7048 -1803.69313742   CC#CC(C)CC#C
C      0.01312894     1.48641258    -0.03068001
C      0.01835779     0.03013782    -0.02174321
C      0.02476472    -1.17420599    -0.00182408
C      0.02264984    -2.63634135    -0.00752727
C     -1.39626846    -3.20059429     0.19042468
C      0.67381601    -3.16155170    -1.32242544
C      0.84862557    -4.60821273    -1.33838533
C      0.99312361    -5.80183585    -1.32704816
H      0.64271670     1.89229812     0.76895002
H      0.39124301     1.88030509    -0.98063638
H     -0.99850055     1.88248483     0.11155055
H      0.64879284    -2.99050276     0.82199619
H     -2.05788963    -2.86773283    -0.61557625
H     -1.37151471    -4.29346652     0.19197899
H     -1.81806218    -2.85600548     1.13786101
H      0.05283634    -2.84889828    -2.17101136
H      1.64494175    -2.67161398    -1.45418773
H      1.12498339    -6.85533356    -1.33139070
      17
Molecule       7049 -1721.88974802   CC#CC(C)CC#N
C      0.01207968     1.48052955    -0.01756224
C      0.02016732     0.02447008    -0.01894954
C      0.02835306    -1.17968888    -0.00623907
C      0.02637252    -2.64105613    -0.01858015
C     -1.38975355    -3.21315417     0.17886259
C      0.67125099    -3.14445877    -1.34363581
C      0.82368952    -4.59711455    -1.38010291
N      0.94008417    -5.74699525    -1.38928001
H      0.64437356     1.88046196     0.78258946
H      0.38559157     1.88065198    -0.96647872
H     -1.00006035     1.87203238     0.13161943
H      0.65853776    -3.00082385     0.80363671
H     -1.36472685    -4.30642779     0.18408738
H     -1.80836674    -2.86927718     1.12746346
H     -2.05467812    -2.88199357    -0.62475474
H      0.05564493    -2.82873147    -2.19294645
H      1.65518985    -2.68345465    -1.47295362
      16
Molecule       7050 -1597.94031264   CC#CC(N)CC#N
C      0.02331836     1.48519010    -0.00913962
C      0.03556087     0.02938400    -0.01671924
C      0.05049457    -1.17561127    -0.01098337
C      0.01974462    -2.64385894    -0.02077785
N     -1.31205030    -3.23084340     0.17172289
C      0.61814182    -3.17150265    -1.35136146
C      0.78678672    -4.62264233    -1.35790078
N      0.95222520    -5.76584046    -1.36921634
H      0.69474085     1.88298770     0.75947043
H      0.34601588     1.89024733    -0.97435285
H     -0.98097105     1.87260994     0.19426397
H      0.65135711    -3.02015112     0.79280443
H     -1.64215253    -3.01507789     1.10759709
H     -1.96909366    -2.78664312    -0.46516981
H     -0.03559085    -2.88054806    -2.18117988
H      1.58879198    -2.69878553    -1.52947269
      16
Molecule       7051 -1614.89624601   CC#CC(O)CC#C
C     -0.03109806     1.47786928    -0.03363666
C      0.01081004     0.02301135    -0.01303359
C      0.05041224    -1.18040051     0.02594027
C      0.06035885    -2.64562205     0.02309923
O     -1.23643740    -3.19120967     0.21396089
C      0.72551922    -3.17709697    -1.27780821
C      0.84897916    -4.62742542    -1.29810473
C      0.96237294    -5.82355925    -1.30102549
H      0.83848111     1.90407178     0.47837351
H     -0.03621673     1.86429304    -1.05858658
H     -0.92852555     1.85401814     0.46942139
H      0.64571214    -3.01378026     0.87327952
H     -1.83035194    -2.75082817    -0.40425326
H      0.13217217    -2.83134185    -2.13394319
H      1.71283457    -2.71054155    -1.37801548
H      1.05645957    -6.88100255    -1.30736291
      15
Molecule       7052 -1532.89268109   CC#CC(O)CC#N
C     -0.03093954     1.47201119    -0.01965099
C      0.01143991     0.01737064    -0.01047746
C      0.05165329    -1.18609703     0.01949252
C      0.05920384    -2.64915416     0.00979467
O     -1.23214892    -3.20473243     0.18822902
C      0.72130062    -3.16471535    -1.29971140
C      0.80344171    -4.62193767    -1.34296937
N      0.88430954    -5.77375029    -1.37656094
H      0.84767081     1.89302722     0.48063256
H     -0.05418536     1.86488427    -1.04163905
H     -0.91971470     1.84238850     0.50221688
H      0.64829960    -3.02434344     0.85440647
H     -1.84552625    -2.71392407    -0.37021605
H      0.14250303    -2.80847059    -2.15887182
H      1.72769046    -2.74304562    -1.39158130
      18
Molecule       7053 -1777.80146922   CC#CC(C)CC=O
C      0.05437779     1.48497247     0.00981670
C      0.01833177     0.02916770    -0.00206635
C     -0.00860464    -1.17485923    -0.00271640
C     -0.05827884    -2.63561557    -0.02891317
C     -1.50447557    -3.15144527     0.11588424
C      0.61044209    -3.18398232    -1.31621041
C      0.80526182    -4.68251443    -1.26770376
O      0.48784753    -5.45317242    -2.13578885
H      1.08384665     1.85792092     0.04816206
H     -0.41532003     1.90252229    -0.88760081
H     -0.47627064     1.88896924     0.87904120
H      0.52173507    -3.01241596     0.82687530
H     -2.11844927    -2.80957548    -0.72257597
H     -1.52826893    -4.24596061     0.13188140
H     -1.95493726    -2.78264832     1.04051640
H      0.03111363    -2.92317230    -2.20604805
H      1.60600613    -2.73045169    -1.41373849
H      1.29794819    -5.04617077    -0.33319731
      17
Molecule       7054 -1673.79867733   CC#CC(C)NC=O
C      0.11373330     1.43894718     0.02938402
C      0.04284937    -0.01495201    -0.00282914
C     -0.00883711    -1.21782140    -0.01321267
C     -0.10238995    -2.67633106    -0.04766610
C     -1.56297308    -3.16529642    -0.02128531
N      0.61706701    -3.19148106    -1.21836601
C      1.24034620    -4.39630049    -1.20796116
O      1.24226314    -5.16703688    -0.26970874
H      1.15135386     1.78798875    -0.00793797
H     -0.41923315     1.88434600    -0.81770873
H     -0.33563629     1.83334943     0.94724922
H      0.41127662    -3.10199298     0.82211490
H     -2.10837429    -2.79862673    -0.89536853
H     -1.57819498    -4.25773722    -0.01959845
H     -2.06634264    -2.80179722     0.87867708
H      0.68005997    -2.60520906    -2.03505051
H      1.75714260    -4.60451143    -2.16585494
      17
Molecule       7055 -1653.95871045   CC#CC(C)OC=N
C      0.40808242     1.05113315    -0.13856804
C      0.11395670    -0.37273979    -0.07661546
C     -0.12967383    -1.55109923    -0.03107131
C     -0.42736803    -2.98281603     0.02081234
C     -1.92301493    -3.27624553    -0.08189139
O      0.19489275    -3.69686917    -1.06738471
C      1.54056489    -3.77681456    -1.03949739
N      2.15224506    -4.38560106    -1.96058957
H      0.92667297     1.30271809    -1.06996742
H     -0.50987821     1.64732601    -0.09856276
H      1.04707201     1.36397601     0.69422262
H     -0.04505528    -3.39554599     0.96605186
H     -2.45589821    -2.79145053     0.73942890
H     -2.31379531    -2.89721477    -1.02879759
H     -2.09144103    -4.35485352    -0.03523852
H      1.99479071    -3.28001579    -0.17225857
H      3.15434815    -4.36188272    -1.78284717
      16
Molecule       7056 -1604.16206903   CC#CC(C)OC=O
C      0.27933878     1.18185097    -0.08633215
C      0.08593557    -0.25940007    -0.03777135
C     -0.07155036    -1.45247106    -0.00275814
C     -0.26298692    -2.89945105     0.03734327
C     -1.73122729    -3.30521235     0.14634113
O      0.24131939    -3.52224969    -1.17406027
C      1.57635461    -3.66633628    -1.27248734
O      2.10285859    -4.13979911    -2.23433145
H      0.97771226     1.51625499     0.68820749
H      0.68512773     1.48801059    -1.05646613
H     -0.66642742     1.71389356     0.06172950
H      0.29160010    -3.31728740     0.88907660
H     -2.16455742    -2.88940017     1.05904882
H     -2.28952810    -2.92640523    -0.71249589
H     -1.81449507    -4.39445980     0.17199270
H      2.11927796    -3.31265026    -0.37490153
      16
Molecule       7057 -1589.92450669   CC#CC(O)CC=O
C      0.00845219     1.48547920    -0.03653121
C      0.04396415     0.03061929    -0.01867572
C      0.08363316    -1.17295980     0.01301308
C      0.08636741    -2.63519106     0.00928360
O     -1.16967911    -3.17817685     0.41698662
C      0.50544228    -3.18690714    -1.37452275
C      0.60151647    -4.69940844    -1.38924682
O      1.48773067    -5.31266621    -1.92800308
H      0.93253636     1.90568051     0.37486569
H     -0.10906655     1.87100567    -1.05495460
H     -0.82456170     1.86683192     0.56386040
H      0.80071910    -2.99691296     0.75980730
H     -1.85910228    -2.66560642    -0.01969340
H     -0.26066025    -2.88684217    -2.10351129
H      1.45956510    -2.76358257    -1.69901579
H     -0.22608993    -5.21859340    -0.86149440
      18
Molecule       7058 -1797.25740030   CC(CC#C)CC#C
C      0.00171949     1.59166873     0.04668549
C      0.01205892     0.06124129     0.02068601
C     -1.42096976    -0.52341710     0.05574726
C     -2.15991557    -0.18392589     1.26529650
C     -2.75193874     0.09700098     2.27320539
C      0.74980785    -0.48700685    -1.22501353
C      2.15696292    -0.11149438    -1.28169069
C      3.31811680     0.19884494    -1.30820043
H      1.02094288     1.98603974     0.03800966
H     -0.52233172     1.99175677    -0.83022190
H     -0.50829168     1.96037583     0.94019774
H      0.54215526    -0.30201361     0.90882787
H     -1.97588431    -0.16714954    -0.82362077
H     -1.37058633    -1.61624285    -0.03789233
H     -3.28329035     0.34165947     3.15925382
H      0.67072257    -1.58200632    -1.24223707
H      0.23954051    -0.13001376    -2.13073360
H      4.34422504     0.46956408    -1.34117042
      17
Molecule       7059 -1715.38561237   CC(CC#C)CC#N
C     -0.05800982     1.58593617     0.02788820
C     -0.01295731     0.05577722     0.00976206
C      0.67523555    -0.48875548    -1.26566232
C     -0.02271105    -0.13187001    -2.49395404
C     -0.61613050     0.16358843    -3.49647821
C      0.72247205    -0.51055916     1.24800077
C      0.07624154    -0.15265408     2.50843548
N     -0.44913851     0.13512496     3.49674094
H      0.95513560     2.00593710     0.02214760
H     -0.58355014     1.96290262    -0.85263471
H     -0.57097146     1.95354456     0.92066706
H     -1.03915111    -0.32846860     0.02530736
H      1.70670824    -0.11147968    -1.30692940
H      0.75171398    -1.58213225    -1.20113712
H     -1.13216809     0.42028533    -4.38840208
H      0.77841743    -1.60394749     1.19080503
H      1.75568226    -0.14140685     1.27093236
      16
Molecule       7060 -1632.58824797   CC(CC#N)CC#N
C      0.00200017     1.58212226    -0.02636517
C      0.00754827     0.05093202    -0.00872857
C      0.75817413    -0.51074585     1.22257435
C      2.16386231    -0.11438781     1.25548579
N      3.27438801     0.20439366     1.26556020
C     -1.42570965    -0.53285353    -0.01014937
C     -2.18615031    -0.15846935    -1.19998367
N     -2.77336555     0.14308963    -2.14826157
H      1.02241259     1.97349551    -0.03983809
H     -0.51971209     1.95788375    -0.91022926
H     -0.50290845     1.98177189     0.86104939
H      0.51835792    -0.31276099    -0.90715391
H      0.27741368    -0.16314775     2.14574680
H      0.71078275    -1.60596979     1.23289786
H     -1.39325076    -1.62726677     0.04529252
H     -1.97299473    -0.18589247     0.87545719
      16
Molecule       7061 -1579.48776920   CN(CC#C)CC#N
C      0.00010724     1.48593093    -0.03823807
N      0.00819247     0.02572197    -0.02973793
C      0.72954598    -0.52602256     1.12148108
C      2.14379264    -0.16618527     1.12617943
C      3.30932663     0.12233779     1.15510812
C     -1.33509973    -0.53349971    -0.09035788
C     -2.01102033    -0.20517070    -1.35078610
N     -2.56140582     0.05252850    -2.33283686
H      1.02915543     1.84917444    -0.03237258
H     -0.48937649     1.84320727    -0.94728723
H     -0.52751693     1.91329466     0.83503603
H      0.27591999    -0.20933670     2.08243557
H      0.64227723    -1.61916180     1.08347258
H      4.34132116     0.37298135     1.17297571
H     -1.27137072    -1.62541576    -0.01890946
H     -1.98741256    -0.19630936     0.73995694
      15
Molecule       7062 -1495.72215769   CN(CC#N)CC#N
C     -0.00491744     1.49222248    -0.00960306
N      0.00175425     0.03002288     0.00176125
C      0.70395546    -0.51938683     1.15606562
C      2.12774783    -0.16710544     1.14578299
N      3.24830971     0.11112076     1.15913388
C     -1.33842460    -0.53838705    -0.08869770
C     -1.98649397    -0.20534095    -1.36167645
N     -2.51561087     0.05756372    -2.35372651
H      1.02382016     1.85846357    -0.00266543
H     -0.48739678     1.84441539    -0.92374454
H     -0.53788759     1.92104073     0.85830515
H      0.27966631    -0.18628644     2.12330385
H      0.62781598    -1.61246901     1.13442174
H     -1.26946540    -1.63012163    -0.02195033
H     -2.00813584    -0.20759449     0.72897664
      15
Molecule       7063 -1509.56752661   NC(CC#N)CC#N
N     -0.08804046     1.49620453     0.02321099
C     -0.01176736     0.04782475     0.00200801
C      0.66684729    -0.56202409    -1.26209925
C      0.01800962    -0.10177110    -2.48524524
N     -0.52070336     0.29052231    -3.42936755
C      0.74143957    -0.45018307     1.25407360
C      0.05697127    -0.10998536     2.49859620
N     -0.48350658     0.12848209     3.49090171
H      0.82733191     1.91701467    -0.11085099
H     -0.68943585     1.83854478    -0.71905476
H     -1.03760998    -0.33294173     0.04454401
H      1.72421930    -0.26987720    -1.29322510
H      0.63583660    -1.65756974    -1.23306106
H      0.86838782    -1.53775566     1.21371806
H      1.74857032    -0.01459889     1.27495193
      16
Molecule       7064 -1608.96753654   OC(CC#C)CC#C
O     -0.17771965     1.41643597     0.01135128
C     -0.03801170     0.01290953     0.00248496
C      0.67318085    -0.49253518    -1.27443171
C     -0.00256904    -0.09941395    -2.50271639
C     -0.56917335     0.21525918    -3.51421678
C      0.69736598    -0.50613717     1.26010057
C      0.04520803    -0.12630081     2.50520275
C     -0.50196368     0.17741609     3.53065484
H      0.70162531     1.81154861     0.00504074
H     -1.06253762    -0.37209079     0.01019521
H      1.70497025    -0.11074115    -1.27784313
H      0.75522540    -1.58639179    -1.23087024
H     -1.07004789     0.49963705    -4.40607135
H      0.77846187    -1.59945407     1.20323997
H      1.72906771    -0.12428597     1.24792589
H     -0.98566874     0.45206177     4.43495003
      15
Molecule       7065 -1526.70355519   OC(CC#C)CC#N
O     -0.17410968     1.40503529     0.03346993
C     -0.03048105     0.00526357     0.01053186
C      0.66886177    -0.50094436    -1.27102931
C     -0.01576615    -0.09727364    -2.49068126
C     -0.58804554     0.23046601    -3.49441504
C      0.72558965    -0.51261920     1.25822785
C      0.09147512    -0.10356649     2.50808182
N     -0.41106993     0.20610620     3.50089063
H      0.68836269     1.81196886    -0.10846291
H     -1.05230954    -0.38600512     0.03301108
H      1.70325923    -0.12564012    -1.28106449
H      0.74471257    -1.59527498    -1.23111571
H     -1.09446151     0.52376439    -4.38056242
H      0.78662174    -1.60682461     1.23593189
H      1.75686692    -0.13665184     1.24627034
      14
Molecule       7066 -1443.36214009   OC(CC#N)CC#N
O     -0.17307877     1.39735999     0.01126915
C     -0.02613127     0.00031409     0.00233163
C      0.69181227    -0.50666903    -1.27020806
C      0.02079944    -0.08050865    -2.49503108
N     -0.50865689     0.24517559    -3.46823638
C      0.71593705    -0.52028580     1.25538603
C      0.06848010    -0.10743196     2.49732520
N     -0.44226275     0.20767870     3.48392026
H      0.69702039     1.81355160     0.00516071
H     -1.04740308    -0.39237738     0.00997010
H      1.72484371    -0.13495767    -1.28549000
H      0.74957061    -1.60118787    -1.26138422
H      0.77340929    -1.61463960     1.23365720
H      1.74910726    -0.14864696     1.25494281
      17
Molecule       7067 -1668.46296432   CC(CC#C)NC=O
C      0.02879759     1.59635417    -0.01580432
C     -0.02979109     0.06613292    -0.02643598
C      0.66541158    -0.49851338    -1.28436448
C      0.70569451    -1.95545754    -1.33134559
C      0.74674129    -3.15714392    -1.33102458
N      0.60252799    -0.50563557     1.16364637
C      0.06663195    -0.37948384     2.40656881
O     -0.88085656     0.32318677     2.69315480
H      1.06745857     1.94339121    -0.00208138
H     -0.46135458     2.00037870    -0.90755998
H     -0.48146239     1.97816290     0.86883679
H     -1.08217258    -0.24498998    -0.03978889
H      0.14239496    -0.10995449    -2.16532247
H      1.68862183    -0.10218880    -1.33419036
H      0.77489978    -4.21863805    -1.35340867
H      1.25166522    -1.26534270     1.02020420
H      0.61164744    -0.99112987     3.15378814
      17
Molecule       7068 -1649.71674644   CC(CC#C)OC=N
C      0.07745429     1.75998368     0.10891501
C     -0.04125878     0.25046181    -0.05859099
C      0.56285754    -0.51139956     1.14066988
C      0.60685403    -1.95455870     0.94735026
C      0.64460614    -3.14151721     0.76189618
O     -1.43280867    -0.05487328    -0.17192483
C     -1.80941702    -1.01831221    -1.03791199
N     -3.02465148    -1.34827146    -1.11872043
H      1.12734234     2.05870471     0.17993849
H     -0.37460409     2.27088428    -0.74447436
H     -0.44079944     2.08619674     1.01561920
H      0.47501827    -0.06586693    -0.97483548
H      1.57655274    -0.13199177     1.31962828
H     -0.02974111    -0.26784452     2.03080532
H      0.67361987    -4.19296609     0.61605148
H     -0.97745937    -1.42971979    -1.62346463
H     -3.13850769    -2.06943047    -1.82784455
      16
Molecule       7069 -1600.37379436   CC(CC#C)OC=O
C      0.07560199     1.68082374     0.10149739
C      0.00965935     0.16273649     0.00484391
C      0.61550178    -0.53203649     1.24078851
C      0.64889812    -1.98250835     1.11271390
C      0.66433173    -3.17576084     0.97048925
O     -1.37367586    -0.20495635    -0.10469862
C     -1.72306223    -1.14874193    -1.00328831
O     -2.84670378    -1.53167913    -1.12705716
H      1.11462921     2.01585385     0.17070533
H     -0.37896131     2.13744581    -0.78096986
H     -0.46430232     2.03272181     0.98552794
H      0.54224999    -0.18199053    -0.89105896
H      1.63046317    -0.14570934     1.39493642
H      0.02788502    -0.24277294     2.12049973
H      0.67663381    -4.23231498     0.86286726
H     -0.86762310    -1.50464916    -1.60741394
      16
Molecule       7070 -1585.44659912   CC(CC#N)NC=O
C      0.02238179     1.68864497     0.19467809
C     -0.02701793     0.16449638     0.04157955
C      0.76572908    -0.52121279     1.17888026
C      0.78420885    -1.97845563     1.07811500
N      0.79306170    -3.13107296     1.00218992
N     -1.39178549    -0.33530318    -0.00698449
C     -1.97793015    -0.76454732    -1.16231432
O     -1.44394379    -0.77561365    -2.24912653
H      1.05578620     2.04936104     0.19275279
H     -0.50832550     2.16364795    -0.63355701
H     -0.44695563     2.00921609     1.13197679
H      0.41141507    -0.11781818    -0.91881227
H      1.79699754    -0.15246351     1.17479685
H      0.34075359    -0.24432899     2.15247529
H     -1.94656175    -0.33155198     0.83540711
H     -3.01628586    -1.10833747    -0.99137295
      16
Molecule       7071 -1567.09633971   CC(CC#N)OC=N
C      0.11787271     1.74321158     0.11875108
C     -0.07469857     0.24528860    -0.08024536
C      0.49184889    -0.55845801     1.11304059
C      0.47491088    -1.99974945     0.87911136
N      0.46398606    -3.13427369     0.66005059
O     -1.47402248     0.00455300    -0.19471125
C     -1.89680995    -0.93961632    -1.06961462
N     -3.12632853    -1.19803757    -1.15569186
H      1.18032993     1.99094600     0.19684967
H     -0.30728113     2.28825990    -0.72690134
H     -0.38869572     2.07647443     1.02928669
H      0.43199775    -0.07934851    -0.99867791
H      1.52346951    -0.24732307     1.30971552
H     -0.09983293    -0.32896347     2.00550229
H     -1.08377723    -1.39759564    -1.64703073
H     -3.28209332    -1.91664936    -1.85931925
      15
Molecule       7072 -1516.97276586   CC(CC#N)OC=O
C     -0.13564284     1.64927513     0.07254027
C     -0.00142135     0.13463767    -0.01258160
C     -1.37400490    -0.55870978    -0.13170120
C     -1.26371007    -2.01390859    -0.07957256
N     -1.14520010    -3.16162803    -0.02155753
O      0.76740927    -0.18162553    -1.17839409
C      1.82340733    -1.02154734    -1.05768407
O      2.51338840    -1.31303180    -1.98373792
H      0.85280125     2.11021530     0.13530256
H     -0.64021694     2.04098219    -0.81549876
H     -0.71004333     1.93643046     0.95804972
H      0.51514023    -0.24949625     0.87657641
H     -2.02741121    -0.22234848     0.68026919
H     -1.84203698    -0.26397774    -1.07688628
H      1.96588841    -1.38533825    -0.02263159
      18
Molecule       7073 -1771.71023480   CC(CC=O)CC#C
C     -0.06708115     1.64752836    -0.03201073
C     -0.00862554     0.11612660     0.01422045
C      0.74224255    -0.38354781     1.26481101
C      2.20612091    -0.00389982     1.24799836
O      2.78772664     0.56214010     2.13660152
C     -1.42308621    -0.51288094    -0.03488006
C     -2.15750008    -0.20011572    -1.25465268
C     -2.74336789     0.06083712    -2.27148058
H      0.93613178     2.08481255    -0.04281268
H     -0.59825847     1.98865134    -0.92402747
H     -0.58943951     2.04317914     0.84700777
H      0.53378926    -0.23857567    -0.87269034
H      0.29135150    -0.00124357     2.18643427
H      0.70004243    -1.48266905     1.29682628
H      2.74032409    -0.30265516     0.31407450
H     -1.33747645    -1.60267091     0.06384927
H     -1.99813913    -0.17207865     0.83698293
H     -3.27185157     0.28643277    -3.16438691
      17
Molecule       7074 -1689.49770923   CC(CC=O)CC#N
C     -0.07584473     1.64410164    -0.04377609
C     -0.01420400     0.11281122     0.01101960
C      0.74012029    -0.38336416     1.26013677
C      2.20536703    -0.00091708     1.23612182
O      2.78686380     0.55973768     2.12705429
C     -1.42780535    -0.51724231    -0.02014570
C     -2.17026964    -0.18934553    -1.23555722
N     -2.73923314     0.07656847    -2.20563879
H      0.92823295     2.07832594    -0.05495820
H     -0.60150586     1.98555285    -0.93946261
H     -0.59860610     2.04483432     0.83233819
H      0.52173363    -0.24791486    -0.87691842
H      0.29310818     0.00274672     2.18194852
H      0.70050712    -1.48224905     1.29759530
H      2.73594739    -0.29401344     0.29899534
H     -1.35822084    -1.60831830     0.05587154
H     -2.00868784    -0.17637265     0.84566653
      17
Molecule       7075 -1638.36886520   CN(CC=O)CC#C
C     -0.11716927     1.57664300    -0.01070935
N     -0.02370718     0.12150819     0.04342167
C      0.66702807    -0.32817790     1.23856617
C      2.15680973    -0.02642329     1.15973125
O      2.85886075     0.18273195     2.11298235
C     -1.32733861    -0.52738600    -0.11534839
C     -1.93409719    -0.27036725    -1.41916239
C     -2.45322447    -0.06542581    -2.48302382
H      0.88475629     2.01414144     0.03516635
H     -0.57946664     1.87961185    -0.95237091
H     -0.71008221     1.99706814     0.82305619
H      0.26914996     0.08278465     2.18388844
H      0.58543619    -1.42291022     1.30352047
H      2.55500714    -0.04587467     0.11995326
H     -1.18174150    -1.60826047     0.00072465
H     -2.04152885    -0.22318741     0.67552322
H     -2.90729641     0.11063759    -3.42684275
      16
Molecule       7076 -1555.25523603   CN(CC=O)CC#N
C     -0.14246933     1.58101790    -0.00258439
N     -0.04899672     0.12424553     0.06176475
C      0.66224153    -0.32541497     1.24737194
C      2.15198390    -0.02424783     1.13969718
O      2.86614565     0.18800713     2.08212802
C     -1.34715216    -0.52255190    -0.07948468
C     -1.93439781    -0.28596816    -1.40445363
N     -2.40984623    -0.09724324    -2.43983701
H      0.86037278     2.01514194     0.03785830
H     -0.60220558     1.88170425    -0.94701769
H     -0.73316093     2.00616797     0.82891749
H      0.28097981     0.09129260     2.19594196
H      0.58070371    -1.41939730     1.31680452
H      2.53346621    -0.04822185     0.09425749
H     -1.22203240    -1.60367130     0.04470819
H     -2.08400029    -0.19607483     0.67925001
      16
Molecule       7077 -1584.20350286   OC(CC=O)CC#C
O     -0.25426111     1.44854673     0.09104643
C      0.00248680     0.05727342     0.00450319
C      0.79368599    -0.28706809    -1.27190904
C      0.06516968     0.13053645    -2.53402234
O     -0.04215170    -0.56413187    -3.51222898
C      0.72042138    -0.48376113     1.26024901
C     -0.00134718    -0.21787395     2.49701110
C     -0.60469341    -0.00324054     3.51337557
H      0.57097017     1.89820760     0.30631880
H     -0.98970816    -0.40499959    -0.04825579
H      1.75138220     0.25586399    -1.24271224
H      1.01882782    -1.35572650    -1.33815343
H     -0.37464405     1.14925137    -2.49341010
H      0.87502854    -1.56360792     1.14234270
H      1.72562374    -0.03910248     1.30977156
H     -1.13802160     0.18856599     4.41127954
      15
Molecule       7078 -1502.12714684   OC(CC=O)CC#N
O     -0.14705452     1.45463517     0.06042135
C      0.00939696     0.05041666     0.02131758
C      0.72366653    -0.40108404    -1.25985704
C      0.03487176     0.15423354    -2.49304231
O      0.60037332     0.73862424    -3.37793974
C      0.73372422    -0.48559271     1.27770868
C      0.05157732    -0.12051786     2.51663685
N     -0.49191030     0.15537640     3.49769407
H      0.71874936     1.86944417    -0.03317130
H     -1.01408897    -0.34173457     0.02295950
H      1.77080345    -0.07704573    -1.27108344
H      0.70897837    -1.49811554    -1.32459607
H     -1.06267372    -0.03005718    -2.52892490
H      0.81429321    -1.57740335     1.22695005
H      1.75812633    -0.09363172     1.30714353
      18
Molecule       7079 -1745.78091603   CC(CC=O)CC=O
C      0.03836724     1.60025357    -0.15620466
C     -0.00084667     0.07647943     0.03274946
C     -1.45155185    -0.44543856     0.08045837
C     -2.20868470     0.06383884     1.28763327
O     -3.27786939     0.61457527     1.25548594
C      0.79949322    -0.64600668    -1.07021847
C      2.27931228    -0.33607779    -1.00682994
O      2.94659857     0.05765579    -1.92725996
H      1.06579780     1.97685938    -0.16080816
H     -0.42306718     1.88362438    -1.10861596
H     -0.50419652     2.11678572     0.64146162
H      0.47074221    -0.16535286     0.99744011
H     -2.00597706    -0.17360843    -0.82337159
H     -1.43791221    -1.54285977     0.15300887
H     -1.68792968    -0.11827382     2.25873970
H      0.69617189    -1.73301324    -0.93772497
H      0.42872440    -0.39082249    -2.06802018
H      2.73589704    -0.51034554    -0.00255572
      17
Molecule       7080 -1643.29418703   CC(CC=O)NC=O
C      0.00202268     1.85676708     0.35354499
C     -0.04122667     0.37047025    -0.00622709
C      0.83782280    -0.47134722     0.94600489
C      0.91595807    -1.93429121     0.55407529
O      0.61044054    -2.84090936     1.28538033
N     -1.42391775    -0.09755742    -0.02043185
C     -1.87011125    -1.03408737    -0.89871441
O     -1.18932170    -1.55017718    -1.76180696
H      1.02874002     2.23115639     0.31895853
H     -0.60291660     2.44134720    -0.34483357
H     -0.37870719     2.02945787     1.36729555
H      0.32314463     0.22911295    -1.02836708
H      1.85868038    -0.06482143     0.91523215
H      0.47399893    -0.40675532     1.97678011
H      1.28831597    -2.12112379    -0.47549440
H     -2.04948409     0.21875836     0.70459566
H     -2.94080882    -1.27187546    -0.74842963
      17
Molecule       7081 -1623.94744259   CC(CC=O)OC=N
C     -0.10362268     1.56229653     0.00613401
C     -0.01166396     0.03929516    -0.02290788
C      0.74697027    -0.52398917     1.18453444
C      0.93660157    -2.02661321     1.11961932
O      2.00248756    -2.57529275     1.23782497
O     -1.32632919    -0.54023818     0.01771232
C     -1.98120040    -0.67383440    -1.15389284
N     -3.18646886    -1.04503530    -1.16384489
H      0.89519974     2.00818237    -0.01688120
H     -0.66355667     1.93309643    -0.85758678
H     -0.61573025     1.89395947     0.91414409
H      0.48735430    -0.28271063    -0.94878329
H      1.72920875    -0.05306826     1.27331451
H      0.16428758    -0.29040129     2.08602372
H      0.00357497    -2.60533345     0.95307887
H     -1.35870785    -0.44938124    -2.03181943
H     -3.51854193    -1.12377165    -2.12274441
      16
Molecule       7082 -1573.83328137   CC(CC=O)OC=O
C     -0.08299084     1.60167584     0.03596102
C     -0.01328952     0.07994171    -0.02422893
C      0.72919278    -0.52429276     1.17370017
C      0.88100982    -2.03070786     1.08742976
O      1.93763728    -2.60370703     1.15894192
O     -1.35138702    -0.46460428    -0.00702970
C     -1.94199503    -0.73742657    -1.18791024
O     -3.06628262    -1.12824149    -1.27114939
H      0.92320940     2.03084699     0.03667695
H     -0.62455542     1.99814526    -0.82787957
H     -0.60171725     1.92328200     0.94373854
H      0.47868460    -0.23267999    -0.95577372
H      1.72438956    -0.08130879     1.26311009
H      0.15746441    -0.28686626     2.08102467
H     -0.07016951    -2.58854029     0.95298827
H     -1.27115743    -0.57095474    -2.05366432
      17
Molecule       7083 -1614.09617143   CN(CC=O)CC=O
C     -0.22857751     1.56449535     0.08216775
N     -0.04701357     0.11545135     0.09022815
C      0.69218388    -0.32979023     1.25889394
C      2.16385166     0.04961027     1.15712283
O      2.87616378     0.26606094     2.10052687
C     -1.29940813    -0.58705978    -0.12981907
C     -1.75695239    -0.45684547    -1.57681777
O     -2.90517408    -0.48061014    -1.93075413
H      0.74154022     2.06560171     0.15132843
H     -0.69977905     1.87941792    -0.85368053
H     -0.85754145     1.91937504     0.91844332
H      0.29550047     0.03802442     2.22102670
H      0.66554016    -1.42763250     1.29732246
H      2.53810916     0.08231251     0.10836096
H     -1.13751811    -1.66055045     0.04004522
H     -2.12421271    -0.27455971     0.53379559
H     -0.91317116    -0.36360971    -2.29819212
      16
Molecule       7084 -1560.21256084   OC(CC=O)CC=O
O     -0.05737300     1.40057860     0.12588934
C     -0.03119394    -0.01466697    -0.01830604
C      0.69090510    -0.42785048    -1.30715651
C      0.10948133     0.27867544    -2.51649721
O      0.76120261     0.84170386    -3.35500826
C      0.55580530    -0.68851390     1.22869826
C     -0.15634594    -0.23440737     2.48820529
O      0.39831399     0.14072474     3.48648694
H      0.85029955     1.71719656     0.20559075
H     -1.09048061    -0.29184423    -0.10317955
H      1.76297383    -0.20820736    -1.25470018
H      0.57796473    -1.51079730    -1.45918954
H     -1.00177760     0.22926044    -2.58544549
H      0.43836762    -1.77844414     1.14567308
H      1.62517367    -0.47515732     1.33456891
H     -1.26810451    -0.28442956     2.42937686
      18
Molecule       7085 -1709.15758089   CCN=C(C)NC=O
C     -1.29810652     0.26703030     0.56017081
C     -0.19004018    -0.79136314     0.53247061
N      0.21999096    -1.05163981    -0.83050907
C      1.39874761    -0.84846055    -1.26140871
C      2.61813299    -0.33467381    -0.54172307
N      1.56539445    -1.16235293    -2.62950881
C      2.66648629    -1.08288828    -3.44141315
O      3.77543870    -0.70771201    -3.13486217
H     -0.92352072     1.23076181     0.20093849
H     -2.12912423    -0.03309638    -0.08408735
H     -1.67537086     0.40321760     1.57846004
H      0.62618553    -0.48461972     1.20156003
H     -0.58863120    -1.73102280     0.93714548
H      2.39117774    -0.10121574     0.49726076
H      3.42240279    -1.07302641    -0.58058932
H      3.00573164     0.55660878    -1.03971418
H      0.70777338    -1.50095225    -3.04550509
H      2.41135122    -1.41975291    -4.46569627
      17
Molecule       7086 -1599.32083348   CCN=C(N)NC=O
C     -0.03372317     1.39907245    -0.46584026
C     -0.40493488    -0.07526362    -0.25055470
N      0.59688203    -0.78600222     0.52364207
C      0.47767503    -0.83370767     1.79325756
N     -0.50048100    -0.33228593     2.60649354
N      1.48723203    -1.56471023     2.46683799
C      1.71198144    -1.69547024     3.80299038
O      1.04043530    -1.21898514     4.69983314
H      0.95246658     1.47544222    -0.93240758
H     -0.76424198     1.89483805    -1.11351674
H      0.00637076     1.94564716     0.48282478
H     -1.41273217    -0.14505680     0.19302264
H     -0.47401089    -0.56510604    -1.22863229
H     -1.07760511     0.40326524     2.23958762
H     -0.31930164    -0.35112640     3.60283983
H      2.13946197    -1.98720129     1.82200375
H      2.60868527    -2.30980702     4.00191717
      16
Molecule       7087 -1595.62354768   CC#CC(=O)CCO
C      0.08563580     1.44104892     0.00870547
C      0.03381576    -0.01068126     0.00090747
C     -0.02825639    -1.21610748    -0.00480646
C     -0.08496190    -2.66425515    -0.01156582
O     -1.14096084    -3.26579437    -0.00466300
C      1.25806496    -3.36846373    -0.02786649
C      1.13662034    -4.88520001    -0.03535497
O      2.45782818    -5.40781189    -0.05042860
H      1.11736356     1.80704854     0.00128236
H     -0.42733902     1.85151894    -0.86783604
H     -0.41119768     1.84137757     0.89912977
H      1.82469874    -3.02751863    -0.90388817
H      1.84052841    -3.03744625     0.84158212
H      0.57749368    -5.21563319     0.85139695
H      0.56132413    -5.20560147    -0.91543488
H      2.39732719    -6.36743043    -0.05463698
      18
Molecule       7088 -1785.16027276   CCCC(=O)C#CC
C      0.01595360     1.57751714    -0.05589576
C      0.00159918     0.04815597     0.00143574
C      0.68964821    -0.59077933    -1.20442497
C      0.69066206    -2.11154789    -1.17484135
O      0.19121418    -2.75432676    -0.27441745
C      1.33493206    -2.75273614    -2.30582765
C      1.87355605    -3.27429060    -3.25181264
C      2.51888861    -3.91752093    -4.38342170
H      1.03987104     1.96756125    -0.08051114
H     -0.49915482     1.94945325    -0.94890885
H     -0.48206695     2.00889010     0.81774081
H      0.49075996    -0.30072806     0.91711170
H     -1.02872518    -0.31861631     0.05959332
H      0.21773976    -0.27677511    -2.14648334
H      1.73445683    -0.25935127    -1.29015511
H      2.47134759    -5.00834309    -4.30337549
H      2.03927380    -3.62491605    -5.32386311
H      3.57345366    -3.62770155    -4.44682922
      17
Molecule       7089 -1677.79277510   CCNC(=O)C#CC
C      0.29691261     1.36699456     0.14551163
C     -0.39592318     0.06068966    -0.25234522
N      0.23051920    -0.59552471    -1.38834696
C      1.07218669    -1.66351059    -1.24919634
O      1.32911558    -2.18907588    -0.17927951
C      1.63195903    -2.12840001    -2.50984154
C      2.12395808    -2.54971721    -3.52635883
C      2.72286720    -3.06694288    -4.74570894
H      1.33612891     1.17900597     0.42924139
H      0.29195380     2.08822611    -0.67890478
H     -0.21558532     1.82606238     0.99701070
H     -0.35921848    -0.65499921     0.57149469
H     -1.44984077     0.24548717    -0.49083190
H      0.12411176    -0.19959085    -2.30846806
H      3.34915155    -3.94073476    -4.53782215
H      1.95362146    -3.36711803    -5.46548535
H      3.35098665    -2.30946251    -5.22704695
      17
Molecule       7090 -1662.69615230   CCOC(=N)C#CC
C     -0.05580582     1.51119445    -0.18875559
C      0.02294988     0.00691699    -0.00940776
O      0.65034134    -0.53212380    -1.18480084
C      0.81174128    -1.86807348    -1.21477791
N      0.42986877    -2.61572360    -0.25460312
C      1.44569664    -2.30283877    -2.42747845
C      1.97492587    -2.71494200    -3.42864982
C      2.61347937    -3.20764930    -4.63776009
H      0.94209982     1.94347272    -0.30477663
H     -0.64635178     1.76877463    -1.07252532
H     -0.52907604     1.96474867     0.68722352
H      0.61133944    -0.27374280     0.87056535
H     -0.96662881    -0.44728804     0.10787967
H      0.63865090    -3.58885866    -0.46516414
H      1.95807665    -3.90372546    -5.17253120
H      2.85897632    -2.38606070    -5.31875705
H      3.54206840    -3.73934058    -4.40308696
      16
Molecule       7091 -1611.55789563   CCOC(=O)C#CC
C      0.02201897     1.50838722    -0.14703707
C      0.03330882    -0.00303029    -0.02644297
O      0.68420265    -0.52706089    -1.20262903
C      0.78118028    -1.86913120    -1.25944342
O      0.36649843    -2.61894642    -0.40830449
C      1.44468427    -2.28984866    -2.46955832
C      1.99019541    -2.70833363    -3.45871896
C      2.65048864    -3.20828734    -4.65186720
H      1.04007978     1.90274460    -0.20891348
H     -0.52434459     1.82475413    -1.03989372
H     -0.46529853     1.94585470     0.72933636
H      0.57873400    -0.34161126     0.86014272
H     -0.97731881    -0.41918575     0.03359828
H      2.44985220    -4.27444893    -4.79933143
H      2.31206782    -2.66998765    -5.54349044
H      3.73544233    -3.07722053    -4.57593587
      16
Molecule       7092 -1587.10824419   COCC(=O)C#CC
C      0.03966953     1.40062975    -0.09331585
O      0.00237075    -0.00455168     0.00150164
C      0.61720022    -0.63573919    -1.07659217
C      0.54391159    -2.15077158    -0.91645859
O      0.01953790    -2.69695330     0.02506174
C      1.16594107    -2.87995173    -2.00574598
C      1.68309886    -3.48792467    -2.91109506
C      2.30259750    -4.23185963    -3.99414063
H      1.07281815     1.78205188    -0.11713397
H     -0.48129040     1.76417784    -0.99324846
H     -0.46361828     1.79651154     0.79137327
H      0.14447722    -0.37287523    -2.04137223
H      1.68278924    -0.35572839    -1.17411578
H      2.21035064    -5.31144399    -3.83797002
H      1.83475225    -3.98605005    -4.95361088
H      3.36804741    -3.99001468    -4.07331586
      18
Molecule       7093 -1777.49461709   CCCC(=O)CC#C
C     -0.11343103     1.62964561    -0.03923861
C      0.01525225     0.10691373     0.04346924
C     -1.33688222    -0.60334770    -0.02310784
C     -1.23664136    -2.12228108     0.02046345
O     -0.18605246    -2.70953116    -0.02415979
C     -2.58993500    -2.85395647     0.13324724
C     -2.51393968    -4.29764889    -0.00245865
C     -2.45761138    -5.49134787    -0.11722042
H      0.86796482     2.11066094     0.01153353
H     -0.58716097     1.94026036    -0.97742154
H     -0.72018483     2.02603801     0.78285400
H      0.65019432    -0.26576098    -0.76660923
H      0.52256279    -0.17884604     0.97150235
H     -1.99955086    -0.27298780     0.78957340
H     -1.87037766    -0.33574799    -0.94776140
H     -3.02112180    -2.58104375     1.10737497
H     -3.27576061    -2.42704072    -0.61092738
H     -2.39873171    -6.54648373    -0.21940342
      17
Molecule       7094 -1694.73741329   CCCC(=O)CC#N
C     -0.00126643     1.61224051    -0.05669150
C      0.00167988     0.08409590     0.02516058
C      0.66316518    -0.56670832    -1.19021271
C      0.67093068    -2.08531776    -1.14247791
O      0.16549392    -2.72660602    -0.25919234
C      1.39058749    -2.76290542    -2.33047475
C      1.32744651    -4.21818182    -2.30212397
N      1.28761959    -5.37187710    -2.29985608
H      1.01721143     2.01237543    -0.11514586
H     -0.54576522     1.96472549    -0.93991377
H     -0.47942159     2.05035833     0.82414735
H      0.52068431    -0.24568512     0.93134644
H     -1.02199407    -0.29334822     0.11596976
H      0.15937191    -0.26331679    -2.12013537
H      1.70103426    -0.22200355    -1.30741865
H      0.96111009    -2.39283783    -3.26931461
H      2.43946286    -2.44089332    -2.33353043
      17
Molecule       7095 -1673.96496734   CCNC(=O)CC#C
C     -0.26764564     1.04956832     0.73165091
C      0.08096379    -0.19884635    -0.08151570
N     -0.98300862    -1.18972217    -0.07690254
C     -1.72354837    -1.47674022    -1.17447479
O     -1.56600740    -0.96878959    -2.26924234
C     -2.83122541    -2.53726989    -0.98053116
C     -2.98323703    -3.09678451     0.35361351
C     -3.08705311    -3.54429334     1.46549441
H      0.56373381     1.76123514     0.71142999
H     -1.15372195     1.54304257     0.32226192
H     -0.46965412     0.80024669     1.77908976
H      0.25124302     0.05824726    -1.12908306
H      0.99943314    -0.65771919     0.30464805
H     -1.21873587    -1.65903658     0.78457358
H     -3.76427013    -2.06584747    -1.30891389
H     -2.62440864    -3.32957206    -1.70878110
H     -3.19558005    -3.95109902     2.44060635
      16
Molecule       7096 -1591.05025867   CCNC(=O)CC#N
C     -0.22113186     1.29624491     0.42225749
C      0.11443565    -0.14443538     0.03374074
N     -1.02328531    -1.04380395     0.17665582
C     -1.65051499    -1.60056224    -0.88495275
O     -1.33419885    -1.44450990    -2.04753937
C     -2.86036199    -2.51305197    -0.56188627
C     -3.20152814    -2.64400424     0.84775638
N     -3.42455817    -2.70867886     1.98061736
H      0.66307645     1.93200449     0.31524029
H     -1.01267604     1.69660230    -0.21751036
H     -0.55665293     1.36137424     1.46278944
H      0.41949028    -0.20386549    -1.01273659
H      0.94158663    -0.52142438     0.64665794
H     -1.38293995    -1.22304054     1.10213818
H     -3.71627325    -2.11784880    -1.11736788
H     -2.64041829    -3.49814182    -0.98482769
      17
Molecule       7097 -1657.38867721   CCOC(=N)CC#C
C      0.07964583     1.54732376     0.19868682
C     -0.00450002     0.04577954    -0.00020742
O      0.65965294    -0.57553614     1.11316609
C      0.69314279    -1.92083803     1.11959794
N      0.17296415    -2.62029009     0.20306618
C      1.43549635    -2.38149729     2.37238019
C      1.54002355    -3.82610962     2.49672773
C      1.61723692    -5.02198691     2.58372109
H      1.12114031     1.87951130     0.23530851
H     -0.41645937     2.05976665    -0.63089934
H     -0.40922596     1.84671815     1.13022753
H     -1.03992138    -0.30805303    -0.03894198
H      0.48041936    -0.27558407    -0.92775488
H      0.30891565    -3.61109439     0.39813784
H      2.43163535    -1.92196122     2.36287876
H      0.92377048    -1.95520712     3.24414217
H      1.69178581    -6.07777456     2.67141918
      16
Molecule       7098 -1574.08365765   CCOC(=N)CC#N
C      0.06828313     1.53719034     0.19924176
C     -0.00677629     0.03629116    -0.00295726
O      0.66629031    -0.58421035     1.11025478
C      0.70890012    -1.92574583     1.11415627
N      0.19454690    -2.63448702     0.20339603
C      1.46067327    -2.36832817     2.36991778
C      1.57287188    -3.81592231     2.48669717
N      1.64973298    -4.96614381     2.55903748
H      1.10737028     1.87677085     0.23250228
H     -0.43390100     2.04624362    -0.62855664
H     -0.42077524     1.83198432     1.13200243
H     -1.03885289    -0.32650735    -0.03676216
H      0.47972913    -0.28215915    -0.93021938
H      0.32832860    -3.62817191     0.38004543
H      2.45991462    -1.91916250     2.36231826
H      0.94924100    -1.96455718     3.25066179
      16
Molecule       7099 -1605.72080255   CCOC(=O)CC#C
C     -0.10312239     1.04888244    -0.40715448
C     -0.47170912    -0.41029703    -0.18871113
O      0.19450149    -1.27106687    -1.14060005
C      1.43497012    -1.66406705    -0.82428258
O      2.02712233    -1.34975838     0.17662704
C      2.05226121    -2.53425790    -1.92112047
C      1.13667150    -3.42184806    -2.62138746
C      0.40483744    -4.17512182    -3.20337837
H      0.95864790     1.21102515    -0.20751106
H     -0.32449147     1.35725308    -1.43293067
H     -0.68110730     1.68121744     0.27423421
H     -0.21037228    -0.73629525     0.82048584
H     -1.53520974    -0.58611600    -0.36437349
H      2.52377112    -1.84446571    -2.63499400
H      2.86621910    -3.09331373    -1.45088681
H     -0.25244951    -4.83486435    -3.71330010
      15
Molecule       7100 -1523.00313185   CCOC(=O)CC#N
C      0.06264511     1.53440677     0.18042753
C     -0.00231069     0.03014482     0.00905538
O      0.67922149    -0.56821433     1.13816500
C      0.72155884    -1.90789056     1.15028447
O      0.24784367    -2.62730532     0.31518868
C      1.47237337    -2.36680388     2.40257471
C      1.57457739    -3.81631224     2.51219588
N      1.67394270    -4.96001036     2.63043919
H      1.09923567     1.88162012     0.20428500
H     -0.44459950     2.02163172    -0.65726544
H     -0.42759284     1.84462800     1.10729143
H     -1.03143261    -0.34030653    -0.01195944
H      0.48825443    -0.30376316    -0.90994535
H      2.47292858    -1.92104625     2.39481304
H      0.96549189    -1.96005662     3.28433074
      16
Molecule       7101 -1580.34243709   COCC(=O)CC#C
C      0.97175676     0.71553257     0.61315329
O      0.78738611    -0.27083827     1.60968793
C     -0.35087431    -1.07170878     1.39152854
C     -0.14776359    -2.14437085     0.31385068
O     -1.02012860    -2.43828944    -0.46301996
C      1.22309842    -2.84850159     0.29739526
C      1.47538659    -3.56786800     1.53854643
C      1.64864362    -4.16448233     2.56715570
H      0.10920192     1.39584670     0.55773604
H      1.86089142     1.28677738     0.88846396
H      1.12671065     0.27846261    -0.38552403
H     -0.55539683    -1.58887149     2.33625678
H     -1.23465141    -0.47939297     1.11744698
H      1.22799611    -3.52677285    -0.56061423
H      2.00279803    -2.09199712     0.14825527
H      1.81823104    -4.69195861     3.47300874
      15
Molecule       7102 -1495.84640456   COCC(=O)CC#N
C     -0.12205681     1.43434350     0.03416997
O      0.00651342     0.03599585    -0.10869177
C     -1.19832169    -0.63854558     0.04434463
C     -0.97724984    -2.14139499    -0.07699383
O      0.10212124    -2.65663503    -0.13953493
C     -2.29353681    -2.94912482    -0.12648245
C     -2.11154345    -4.36919805     0.14076366
N     -1.98958721    -5.49600768     0.35963428
H      0.87320064     1.86183393    -0.10091570
H     -0.80078228     1.86071385    -0.72068874
H     -0.49764539     1.70817098     1.03215801
H     -1.66013451    -0.44941256     1.03329702
H     -1.95197308    -0.32817480    -0.70479819
H     -3.02367736    -2.52983727     0.57564087
H     -2.72531082    -2.82056206    -1.12782637
      16
Molecule       7103 -1588.08527643   OCCC(=O)CC#C
O     -0.21950818     1.50668068     0.01234923
C      0.02271839     0.10774878     0.00243587
C     -1.33549680    -0.57842825     0.01185260
C     -1.23859536    -2.09409499     0.00280613
O     -0.18350557    -2.67724501    -0.01015610
C     -2.59304091    -2.82863398     0.01144248
C     -2.49745759    -4.27751106     0.00336030
C     -2.42579597    -5.47578674    -0.00325146
H      0.63038213     1.95624878     0.00660241
H      0.58637986    -0.20360895    -0.88822398
H      0.60345132    -0.21318602     0.87860719
H     -1.90895317    -0.25910273     0.89214297
H     -1.92584719    -0.24969751    -0.85368103
H     -3.15442459    -2.48098673     0.88991989
H     -3.17012850    -2.47232490    -0.85328748
H     -2.35399664    -6.53506415    -0.00917322
      15
Molecule       7104 -1505.17558784   OCCC(=O)CC#N
O     -0.19734678     1.48708570     0.01247559
C      0.03208550     0.08762953     0.00254864
C     -1.33600461    -0.58038229     0.01172528
C     -1.26058117    -2.09333530     0.00252963
O     -0.22362274    -2.70499928    -0.01095958
C     -2.62884725    -2.80748504     0.01171660
C     -2.53068258    -4.26118038     0.00320219
N     -2.47530027    -5.41415130    -0.00331457
H      0.65578319     1.93068471     0.00692987
H      0.59132307    -0.23089826    -0.88835134
H      0.60796909    -0.24069984     0.87917559
H     -1.90582322    -0.25379140     0.89196427
H     -1.92223356    -0.24407640    -0.85397002
H     -3.19328845    -2.48073737     0.89381920
H     -3.20963712    -2.47161741    -0.85624702
      18
Molecule       7105 -1711.42728264   CCCC(=N)NC=O
C      0.15502072     1.52619942    -0.02880296
C      0.20364256    -0.00349305    -0.01625902
C     -1.18963727    -0.62991365     0.03295723
C     -1.18876509    -2.14428784     0.04592391
N     -0.11964610    -2.82225477     0.01479080
N     -2.50413444    -2.67810319     0.09564324
C     -2.86149661    -4.00197510     0.11843533
O     -2.10128872    -4.94392805     0.09975550
H      1.16311681     1.94976936    -0.06409796
H     -0.39321684     1.90390911    -0.89960563
H     -0.33819371     1.92019912     0.86731804
H      0.72871370    -0.37602525    -0.90112978
H      0.78306127    -0.35988888     0.84095043
H     -1.73198564    -0.27582678     0.92283081
H     -1.78680081    -0.29124070    -0.82735080
H     -0.32070353    -3.82237411     0.02998659
H     -3.26372597    -2.01364596     0.11648461
H     -3.96186322    -4.12232464     0.15725899
      17
Molecule       7106 -1640.87576553   CCCC(=N)OC=O
C     -0.13486321     1.52798223     0.09896049
C      0.04110444     0.01508853    -0.05210688
C     -1.29425056    -0.72820666    -0.00863064
C     -1.18528466    -2.21691053    -0.16611834
N     -0.09717263    -2.84516766    -0.26567384
O     -2.46132532    -2.78941420    -0.22700452
C     -2.69621561    -3.95997564     0.42963858
O     -3.71703077    -4.56011117     0.30716354
H      0.83119588     2.03992077     0.06485816
H     -0.75809160     1.94002448    -0.70258269
H     -0.61227448     1.78266610     1.05190341
H      0.54734777    -0.21548424    -0.99528476
H      0.69298915    -0.37241675     0.73739750
H     -1.82371372    -0.53036676     0.93392424
H     -1.97218250    -0.36634192    -0.79336463
H     -0.22144940    -3.84530990    -0.41950723
H     -1.85939950    -4.25131519     1.08742026
      18
Molecule       7107 -1753.94104917   CCCC(=O)CC=O
C     -0.15650959     1.57626425    -0.18347687
C      0.14343121     0.09582351     0.06291431
C      0.69392775    -0.60750076    -1.17688407
C      0.99726553    -2.07939197    -0.97377958
O      0.81131002    -2.65662856     0.07285441
C      1.53853582    -2.84210006    -2.18778851
C      0.65115207    -4.03762568    -2.50529622
O      0.26882093    -4.31473422    -3.61058366
H      0.74467941     2.12277258    -0.48357849
H     -0.90064569     1.70664705    -0.97718103
H     -0.54802536     2.05341678     0.71982090
H      0.86172717    -0.01367986     0.88253661
H     -0.76221240    -0.42411161     0.39290367
H     -0.00472670    -0.52943409    -2.02394907
H      1.61533711    -0.12351815    -1.53440657
H      1.65386363    -2.22269468    -3.07914892
H      2.51976426    -3.24075721    -1.89717323
H      0.37824135    -4.64009128    -1.61434999
      18
Molecule       7108 -1707.13511787   CCCC(=O)NC=N
C     -0.16330705     1.67454777     0.01371838
C      0.02165547     0.15557449     0.00385811
C     -1.30771432    -0.59844579     0.01149383
C     -1.12622613    -2.11753569     0.00057359
O     -0.05117752    -2.66128154    -0.01538686
N     -2.34746108    -2.79927205     0.01086065
C     -2.59604662    -4.16987464     0.00520916
N     -1.70126691    -5.06632049    -0.00843481
H      0.80303743     2.18750411     0.00792837
H     -0.72501434     2.01598774    -0.86334188
H     -0.70935868     2.00646126     0.90421874
H      0.59765028    -0.15144117    -0.87500874
H      0.61306131    -0.16078795     0.86909554
H     -1.90173642    -0.32321492     0.89479071
H     -1.91747816    -0.31292037    -0.85772662
H     -3.17156296    -2.21933263     0.02349838
H     -3.67876697    -4.35484433     0.01472023
H     -2.14194523    -5.98509674    -0.00950171
      17
Molecule       7109 -1655.47414582   CCCC(=O)NC=O
C     -0.11754208     1.64810999     0.01282629
C      0.02810644     0.12479857     0.00320971
C     -1.32120178    -0.59316068     0.01135050
C     -1.18429719    -2.11324991     0.00113400
O     -0.13224793    -2.69620513    -0.01323981
N     -2.43073364    -2.76921146     0.01081077
C     -2.68397747    -4.13806153     0.00574668
O     -1.87116802    -5.01927853    -0.00850728
H      0.86200976     2.13497045     0.00667499
H     -0.67015640     2.00367687    -0.86425130
H     -0.65427224     1.99406305     0.90350731
H      0.59515694    -0.19721810    -0.87612781
H      0.61076847    -0.20667931     0.86873241
H     -1.90924760    -0.30395990     0.89427785
H     -1.92506928    -0.29392299    -0.85745886
H     -3.25021950    -2.17900050     0.02291981
H     -3.77937509    -4.31900745     0.01575897
      17
Molecule       7110 -1646.10040937   CCCC(=O)OC=N
C      0.04044474     1.58943207    -0.10595533
C     -0.00129644     0.06282675    -0.00873124
C      0.68364686    -0.61285476    -1.19697300
C      0.65555983    -2.11891918    -1.12364334
O      0.16498995    -2.78395752    -0.25329645
O      1.28963564    -2.64954804    -2.22627552
C      1.36387919    -4.01544530    -2.33413678
N      1.94299365    -4.49621901    -3.34193158
H      1.07132543     1.95956411    -0.13459566
H     -0.46326450     1.94568417    -1.01143500
H     -0.45473629     2.05070378     0.75337820
H      0.47853943    -0.27041512     0.91765817
H     -1.03838510    -0.28412036     0.05104977
H      0.22143065    -0.31953720    -2.14828487
H      1.73375867    -0.30573204    -1.28431267
H      0.89248807    -4.53359507    -1.49878586
H      1.92554057    -5.51412046    -3.29447198
      17
Molecule       7111 -1647.84990577   CCNC(=O)CC=O
C     -0.12660277     1.39316923    -0.33770796
C      0.03184450     0.02060827     0.31903579
N     -1.23707353    -0.67181640     0.49573877
C     -1.58545444    -1.77110625    -0.22681531
O     -0.86012503    -2.30130420    -1.05083414
C     -2.96952945    -2.34181548     0.07989980
C     -2.87254230    -3.82002227     0.42873409
O     -3.50498570    -4.34126171     1.30891201
H      0.84811184     1.88046592    -0.43881516
H     -0.56864162     1.29747929    -1.33350656
H     -0.76826523     2.05059435     0.25927629
H      0.64758552    -0.63532337    -0.29946656
H      0.52298787     0.11986810     1.29448216
H     -1.90716391    -0.28729845     1.14160116
H     -3.51647661    -1.81993442     0.86879982
H     -3.54702652    -2.27202084    -0.85152069
H     -2.16304731    -4.38393419    -0.20989666
      17
Molecule       7112 -1603.88282731   CCNC(=O)NC=N
C      0.63032739     1.39966803     0.21801472
C     -0.24160965     0.17186070    -0.05642010
N     -0.20558851    -0.81990226     1.01036295
C      0.75338519    -1.79839533     1.02176849
O      1.53463918    -1.99430395     0.10895804
N      0.74147250    -2.58186169     2.17645797
C      1.62224631    -3.62548249     2.38267080
N      1.55088436    -4.32608838     3.44150136
H      1.67771542     1.10517828     0.32603867
H      0.55686482     2.11288083    -0.60925116
H      0.31888592     1.91359793     1.13395643
H     -1.28545611     0.46629365    -0.20899886
H      0.09786421    -0.33537064    -0.96151819
H     -0.67439107    -0.59198331     1.87286515
H      0.04637439    -2.44592401     2.89626012
H      2.32507939    -3.73287805     1.55439189
H      2.27034155    -5.04610743     3.43351811
      16
Molecule       7113 -1543.25223491   CCNC(=O)NC=O
C     -0.10817827     1.53262276    -0.12255282
C      0.01844323     0.07637923     0.32000230
N     -1.27066680    -0.60258593     0.32593529
C     -1.40013403    -1.88819972    -0.14186803
O     -0.51108036    -2.52666476    -0.64952210
N     -2.72745556    -2.36655644     0.00327078
C     -3.17330630    -3.66716244    -0.18154203
O     -2.50590401    -4.63622099    -0.41434394
H      0.87261581     2.01732514    -0.11393626
H     -0.51878681     1.59893114    -1.13410019
H     -0.76290653     2.10077500     0.54822388
H      0.65426149    -0.49128073    -0.36174136
H      0.48358618     0.02101871     1.31399359
H     -1.97841041    -0.23852364     0.94427727
H     -3.44779016    -1.68941381     0.20589537
H     -4.27749873    -3.70124769    -0.06784715
      16
Molecule       7114 -1536.61004718   CCNC(=O)OC=N
C     -0.37179207     1.26801820    -0.42886644
C      0.42192810     0.10446117     0.16863037
N      1.18087723    -0.63731575    -0.82589829
C      0.79448785    -1.84891832    -1.28057968
O     -0.15121472    -2.49996785    -0.90489436
O      1.68126771    -2.24853838    -2.26792659
C      1.46260879    -3.46838002    -2.84515027
N      2.25523959    -3.84827994    -3.74625147
H      0.28846576     1.98633325    -0.92638203
H     -1.09668832     0.90498702    -1.16292967
H     -0.91462260     1.80039414     0.35832597
H      1.11346228     0.46902929     0.93686598
H     -0.24871661    -0.61516219     0.64251628
H      1.97078670    -0.20846718    -1.28108171
H      0.59119601    -3.97748776    -2.43222134
H      1.97309591    -4.76762864    -4.08257937
      17
Molecule       7115 -1631.59992056   CCOC(=N)CC=O
C      0.87169385     1.27802662    -0.24134102
C      0.26209567    -0.08918981     0.00154564
O      0.47308742    -0.87505278    -1.18636719
C      0.01955869    -2.14284492    -1.16494493
N     -0.58124489    -2.62447620    -0.15737451
C      0.36009342    -2.82996626    -2.47199463
C      1.86303614    -2.95800697    -2.68522472
O      2.40251292    -3.97043875    -3.04448298
H      1.94526275     1.19974828    -0.43554394
H      0.40193066     1.77008993    -1.09773778
H      0.72704023     1.90923279     0.64036152
H      0.72139388    -0.60231304     0.85241510
H     -0.81290467    -0.03328413     0.20017380
H     -0.83924431    -3.59537355    -0.31738918
H     -0.09515123    -3.81924735    -2.53512537
H     -0.02299732    -2.20743276    -3.29214232
H      2.43327584    -2.02616372    -2.48847252
      16
Molecule       7116 -1533.29114960   CCOC(=N)NC=O
C      0.64926834     1.33331885     0.86905152
C      0.21694491     0.12595259     0.05952545
O     -1.15065680    -0.15727211     0.40441054
C     -1.70945294    -1.20989014    -0.22457172
N     -1.11122067    -1.93088240    -1.06971881
N     -3.03411188    -1.32013302     0.24433251
C     -3.95194410    -2.26162099    -0.14168949
O     -3.76406828    -3.14493090    -0.94714691
H      1.68843958     1.58130804     0.63396964
H      0.02761696     2.20331530     0.63875527
H      0.57795000     1.13251529     1.94188551
H      0.27941500     0.30645836    -1.01812324
H      0.82608529    -0.75711632     0.27620450
H     -1.73020238    -2.66357525    -1.41036468
H     -3.31312905    -0.63192324     0.92771666
H     -4.91621210    -2.12002182     0.38172967
      16
Molecule       7117 -1582.51989495   CCOC(=O)CC=O
C     -0.14879434     1.48793737    -0.24478458
C      0.13892344     0.02838206     0.04554609
O      0.65187431    -0.56572899    -1.16921318
C      0.97793628    -1.86421882    -1.09202139
O      0.86104107    -2.54142689    -0.10013977
C      1.50847871    -2.38337028    -2.41380202
C      0.92109688    -3.74729594    -2.75442561
O      0.65653147    -4.09290317    -3.87446448
H      0.76048689     2.01265990    -0.55082461
H     -0.89047639     1.58968752    -1.04183578
H     -0.54038298     1.97261126     0.65433669
H      0.88276048    -0.09683138     0.83822198
H     -0.75951051    -0.51747551     0.34901267
H      1.35321508    -1.68335224    -3.23471993
H      2.59027552    -2.53145310    -2.28552783
H      0.76810815    -4.40674304    -1.87590173
      16
Molecule       7118 -1532.99308260   CCOC(=O)NC=N
C      0.01673317     1.57188857    -0.25226881
C     -0.04899010     0.07523441    -0.01656828
O      0.56997099    -0.56923460    -1.14544284
C      0.59287244    -1.92605176    -1.08721589
O      0.14842451    -2.58839426    -0.19175095
N      1.21767283    -2.37759298    -2.24219718
C      1.47370921    -3.68689320    -2.63105542
N      1.16015227    -4.71232910    -1.95752288
H      1.05337180     1.90902323    -0.34142159
H     -0.51557686     1.84790799    -1.16697553
H     -0.44566766     2.09879703     0.58750097
H      0.48013396    -0.21934042     0.89506365
H     -1.08019189    -0.28005572     0.07419494
H      1.51828010    -1.64940616    -2.86961311
H      1.98459311    -3.69318192    -3.60250075
H      1.45499982    -5.55052928    -2.45539444
      15
Molecule       7119 -1481.43564961   CCOC(=O)NC=O
C      0.07121576     1.56155932    -0.16686180
C      0.00571038     0.05820428     0.01659750
O      0.64214737    -0.54745473    -1.12850787
C      0.66453663    -1.89880098    -1.12160847
O      0.21106119    -2.60352078    -0.26547552
N      1.30976741    -2.31429088    -2.28962106
C      1.55494425    -3.61998653    -2.69444767
O      1.25343199    -4.62120083    -2.10756291
H      1.10797365     1.90366028    -0.23068063
H     -0.45088690     1.86824324    -1.07753564
H     -0.40291821     2.05714438     0.68520903
H      0.52574411    -0.26869875     0.92206323
H     -1.02472432    -0.30421439     0.07918769
H      1.62698281    -1.57362333    -2.89735996
H      2.08573948    -3.61614509    -3.66807656
      16
Molecule       7121 -1517.23318229   CNCC(=O)OC=N
C      0.71855273     0.84264359     0.27692612
N     -0.37216447     0.36159820    -0.56981704
C      0.05126390    -0.53877079    -1.61560901
C      0.47033496    -1.92622037    -1.14158185
O      0.29202931    -2.37343315    -0.04163180
O      1.05598319    -2.61841797    -2.17252042
C      1.45130049    -3.91512970    -1.94462795
N      1.98720031    -4.54104646    -2.89386398
H      1.29644854     0.04608789     0.77048129
H      1.40744728     1.44150550    -0.32944920
H      0.30698747     1.49588162     1.05113220
H     -1.06349011    -0.10541460     0.00774820
H     -0.75921502    -0.69051327    -2.34179775
H      0.88038319    -0.10098719    -2.18233094
H      1.24177170    -4.24948288    -0.92839957
H      2.22999981    -5.48363958    -2.59168901
      16
Molecule       7122 -1518.06902490   COCC(=N)NC=O
C     -0.24092739     1.23587982     0.76012491
O      0.24722035    -0.05293684     1.06545411
C      0.56953735    -0.81233480    -0.08250096
C      0.97668481    -2.21860619     0.32515429
N      1.68949436    -2.91353575    -0.45783270
N      0.44021376    -2.59769198     1.56791070
C      0.57845550    -3.81531844     2.18050236
O      1.15514372    -4.77687474     1.72268295
H      0.50743451     1.82967284     0.21584070
H     -1.15596167     1.18680663     0.15072138
H     -0.46739224     1.73080650     1.70687781
H     -0.30211043    -0.87657640    -0.75536738
H      1.39545001    -0.36617276    -0.65043338
H      1.83368845    -3.84950292    -0.07776186
H     -0.02891800    -1.85565144     2.07016735
H      0.08532198    -3.82815930     3.17150460
      15
Molecule       7123 -1442.74341575   COCC(=N)OC=O
C     -0.76619321     0.24558457    -0.26616005
O      0.07282231     0.12179599    -1.39887689
C      1.36452490    -0.34639832    -1.09342839
C      1.38894551    -1.82906164    -0.78916544
N      1.82603916    -2.29866324     0.29706493
O      0.91371452    -2.56162199    -1.86987321
C      0.08755776    -3.62449479    -1.64384743
O     -0.22711383    -4.37554082    -2.51049131
H     -0.94213567    -0.71874672     0.23229837
H     -0.34219857     0.94011916     0.47397395
H     -1.72057995     0.63891218    -0.62187441
H      1.97687187    -0.16509710    -1.98337734
H      1.80861942     0.17837220    -0.23803900
H      1.83581490    -3.31956248     0.31631257
H     -0.25590872    -3.67429644    -0.59640123
      16
Molecule       7124 -1557.31032954   COCC(=O)CC=O
C     -0.54223786     1.21987305     0.67048042
O     -0.78879402    -0.16860089     0.61087566
C     -0.70111372    -0.68879669    -0.68939105
C     -1.03524919    -2.17880340    -0.70308113
O     -0.81889519    -2.83793583    -1.69250404
C     -1.66373406    -2.76074347     0.55288006
C     -1.91586792    -4.25051052     0.44209760
O     -2.95605723    -4.77523769     0.74273074
H     -0.63772650     1.52135972     1.71563239
H      0.47012589     1.46680522     0.31683823
H     -1.26761678     1.78512139     0.06579550
H     -1.40804086    -0.18786100    -1.37458855
H      0.30416059    -0.56183131    -1.12193067
H     -0.98456777    -2.56234773     1.39405492
H     -2.59389114    -2.23497278     0.79210890
H     -1.05179221    -4.84177260     0.07506605
      16
Molecule       7125 -1507.93349196   COCC(=O)NC=N
C     -0.19787630     1.50063143     0.01309386
O      0.01753886     0.10836308     0.00298001
C     -1.16642616    -0.62151632     0.01053001
C     -0.83394567    -2.12214135    -0.00140103
O      0.28197853    -2.56061592    -0.01565630
N     -2.00087655    -2.89191244     0.00647609
C     -2.14075290    -4.27868700    -0.00025889
N     -1.17580323    -5.09814239    -0.01330714
H      0.78450729     1.97714388     0.00610695
H     -0.76323573     1.83374626    -0.87179892
H     -0.74557861     1.82351672     0.91275998
H     -1.77880846    -0.39839331     0.90473273
H     -1.79632947    -0.38829215    -0.86881354
H     -2.86985562    -2.38042289     0.01816283
H     -3.20515330    -4.54915636     0.00779305
H     -1.53768534    -6.05062072    -0.01547080
      15
Molecule       7126 -1456.15329310   COCC(=O)NC=O
C     -0.14643226     1.47235977     0.01186980
O      0.02536638     0.07268269     0.00243808
C     -1.17918418    -0.62011641     0.01052914
C     -0.89419589    -2.12691124    -0.00055314
O      0.20171467    -2.60854684    -0.01409057
N     -2.08947787    -2.87048648     0.00657227
C     -2.23647719    -4.25606187     0.00011023
O     -1.35636170    -5.06909217    -0.01296758
H      0.85057192     1.91691588     0.00450777
H     -0.70086559     1.82138604    -0.87337774
H     -0.68328169     1.81151453     0.91167262
H     -1.78638391    -0.38165047     0.90446877
H     -1.80391009    -0.37188063    -0.86855560
H     -2.95362078    -2.34673559     0.01769797
H     -3.31417121    -4.52106706     0.00851657
      15
Molecule       7127 -1447.46793454   COCC(=O)OC=N
C      0.05377569     1.40633627    -0.13262461
O     -0.00173415     0.00182391    -0.01105992
C      0.61214775    -0.65342062    -1.07570493
C      0.51077997    -2.15049696    -0.86680206
O     -0.00335614    -2.71839579     0.04974365
O      1.12352526    -2.76902502    -1.93247158
C      1.15075559    -4.14222842    -1.95181995
N      1.71162274    -4.70495625    -2.92599497
H      1.09182856     1.77244923    -0.15772009
H     -0.45846951     1.75727793    -1.04183898
H     -0.44918325     1.82302943     0.74210488
H      0.14646718    -0.41283832    -2.04713751
H      1.68082226    -0.39490563    -1.17335856
H      0.66312477    -4.58734948    -1.08440899
H      1.66091077    -5.71670814    -2.81503312
      16
Molecule       7128 -1522.41139042   OCCC(=N)NC=O
O      0.02912554     1.40867912    -0.04008570
C      0.20411731    -0.00207020    -0.02586869
C     -1.18958952    -0.61117611     0.02241229
C     -1.18549360    -2.12108525     0.04318935
N     -0.10980467    -2.79056457     0.01708607
N     -2.49644753    -2.66085869     0.09337137
C     -2.84366408    -3.98786582     0.12215307
O     -2.07500656    -4.92284469     0.10924206
H      0.90008314     1.81409007    -0.07430262
H      0.73231090    -0.35961775    -0.91956452
H      0.78291517    -0.33539379     0.84565983
H     -1.71587048    -0.23300886     0.90945943
H     -1.76576196    -0.25764848    -0.84355485
H     -0.30118481    -3.79242253     0.03687609
H     -3.25994309    -2.00071920     0.10977578
H     -3.94279498    -4.11696044     0.15986586
      15
Molecule       7129 -1451.31205755   OCCC(=N)OC=O
O     -0.24925202     1.40297967     0.12657267
C      0.04755061     0.02026420     0.00924761
C     -1.29000870    -0.70664422    -0.02456547
C     -1.16716733    -2.19319963    -0.15714631
N     -0.06771379    -2.81115940    -0.17220254
O     -2.42895770    -2.77410912    -0.30136892
C     -2.69845600    -3.94625227     0.34227029
O     -3.69916685    -4.55913671     0.14513981
H      0.58177061     1.88568608     0.15090033
H      0.61222592    -0.20224404    -0.90704023
H      0.64699527    -0.34429499     0.85479283
H     -1.86365065    -0.47762156     0.88220213
H     -1.89849694    -0.33325797    -0.85687097
H     -0.16884044    -3.81428836    -0.32311826
H     -1.91065361    -4.22288564     1.06360511
      16
Molecule       7130 -1564.35600586   OCCC(=O)CC=O
O     -0.29553526     1.42498708    -0.50002180
C     -0.00728424     0.08739144    -0.12471154
C     -1.34137521    -0.62592146     0.03650698
C     -1.20697255    -2.07466211     0.44907021
O     -0.13660810    -2.61390769     0.62211227
C     -2.50599058    -2.86395367     0.62462232
C     -2.48130512    -4.13919111    -0.20799426
O     -3.40748013    -4.52392984    -0.86987450
H      0.53843781     1.88930060    -0.61587191
H      0.59692798    -0.43015078    -0.88324147
H      0.55303146     0.03862332     0.81995658
H     -1.96360292    -0.10397335     0.77643515
H     -1.91394349    -0.57987577    -0.90028084
H     -2.54477920    -3.17383160     1.67800985
H     -3.40401042    -2.28847704     0.39263386
H     -1.52060059    -4.69113364    -0.15197697
      16
Molecule       7131 -1517.89457727   OCCC(=O)NC=N
O     -0.28882551     1.55219813     0.01333693
C      0.01212379     0.16429435     0.00259053
C     -1.31707220    -0.57642951     0.01153653
C     -1.12838481    -2.09012327     0.00074080
O     -0.04682779    -2.62372555    -0.01414206
N     -2.34308553    -2.77952650     0.01043067
C     -2.58005582    -4.15275889     0.00506268
N     -1.67681372    -5.04035334    -0.00905302
H      0.54203658     2.03586897     0.00846727
H      0.58717269    -0.12371476    -0.88808758
H      0.60460159    -0.13358573     0.87848753
H     -1.89502353    -0.28137375     0.89669887
H     -1.91240244    -0.27118785    -0.85853543
H     -3.17138698    -2.20547604     0.02270865
H     -3.66088208    -4.34705688     0.01528445
H     -2.10809345    -5.96352258    -0.00965787
      15
Molecule       7132 -1466.09869068   OCCC(=O)NC=O
O     -0.23688991     1.52526435     0.01290459
C      0.02892567     0.13123417     0.00247841
C     -1.32077246    -0.57242252     0.01194884
C     -1.17941284    -2.08744193     0.00192213
O     -0.12170728    -2.66256983    -0.01286987
N     -2.42082872    -2.74850198     0.01051291
C     -2.66518246    -4.11987769     0.00468731
O     -1.84555882    -4.99442296    -0.00851597
H      0.60520340     1.98924087     0.00801286
H      0.59548382    -0.17247813    -0.88851245
H      0.61304155    -0.18235064     0.87858765
H     -1.89150554    -0.26247467     0.89678592
H     -1.90894164    -0.25253286    -0.85781583
H     -3.24324247    -2.16230301     0.02245618
H     -3.75897763    -4.30792152     0.01510904
      15
Molecule       7133 -1456.28758013   OCCC(=O)OC=N
O     -0.24779196     1.45697544     0.01223070
C      0.00301652     0.06186880     0.00221395
C     -1.35536440    -0.62609524     0.01170519
C     -1.24108858    -2.12648335     0.00210678
O     -0.22045971    -2.76046836    -0.01181392
O     -2.49381529    -2.69143324     0.01154067
C     -2.58609490    -4.06191190     0.00459836
N     -3.73493478    -4.57285524     0.01354196
H      0.59811032     1.91393592     0.00754051
H      0.56738266    -0.24715159    -0.88932057
H      0.58462468    -0.25675746     0.87916499
H     -1.93347487    -0.32308191     0.89204237
H     -1.95056244    -0.31324970    -0.85368959
H     -1.61311001    -4.55297538    -0.00797507
H     -3.65950468    -5.58915832     0.00716140
      22
Molecule       7134 -2063.29694229   CCCC(=O)CCC
C      0.01105432     1.62114091    -0.04867323
C     -0.00978733     0.09226065     0.01879733
C      0.67295410    -0.56107930    -1.18279964
C      0.66899996    -2.08532529    -1.14750899
O      0.15964476    -2.70267309    -0.23899381
C      1.34256659    -2.78832866    -2.32082926
C      1.30593512    -4.31430309    -2.23786391
C      1.99076443    -4.98766269    -3.42952540
H      1.03677742     2.00626168    -0.07798295
H     -0.50350619     1.98902267    -0.94375898
H     -0.48348984     2.06180020     0.82238623
H      0.47863878    -0.25257429     0.93643169
H     -1.04151516    -0.26968432     0.08184275
H      0.19878804    -0.24322141    -2.12295674
H      1.71710444    -0.22665444    -1.26972661
H      0.86581249    -2.43482477    -3.24679099
H      2.37863043    -2.42452014    -2.38375328
H      1.77788062    -4.63102621    -1.30170046
H      0.26327467    -4.64177639    -2.16618567
H      1.51138102    -4.71042939    -4.37536842
H      3.04598875    -4.69974419    -3.49946681
H      1.94978285    -6.07788196    -3.34442834
      20
Molecule       7135 -1873.98925817   CCCC(=O)CCO
C      0.01678925     1.60123382     0.07876409
C     -0.00400187     0.07301643    -0.00199888
C      0.70396192    -0.58952568     1.17974676
C      0.70059324    -2.11181860     1.13128262
O      0.17358292    -2.72498738     0.22849587
C      1.39609360    -2.82443936     2.28037784
C      1.34979118    -4.34074425     2.16603212
O      2.03152277    -4.86729843     3.29578522
H      1.04249376     1.98719630     0.09057188
H     -0.49583395     2.04873932    -0.77817784
H     -0.47986985     1.96048520     0.98730504
H     -1.03648176    -0.28947853    -0.04695690
H      0.46607780    -0.26298980    -0.93240333
H      1.74960609    -0.25578180     1.24870212
H      0.24936539    -0.28137382     2.13265297
H      2.43913482    -2.48569072     2.33383884
H      0.94084009    -2.50712469     3.22777741
H      0.30359822    -4.67574127     2.12830311
H      1.82027564    -4.65372253     1.22326993
H      2.00998321    -5.82662603     3.23523769
      20
Molecule       7136 -1865.16082745   CCCC(=O)COC
C     -0.10496310     1.58090084     0.00415062
C     -0.00701608     0.05585997     0.08198350
C     -1.36071003    -0.63380497    -0.09373400
C     -1.27614894    -2.15564682    -0.09081960
O     -0.23539553    -2.75501396    -0.19303352
C     -2.61883869    -2.87064603     0.05149211
O     -2.46441989    -4.24504941    -0.12217267
C     -3.67105533    -4.95504162     0.02955822
H      0.87692040     2.04589822     0.13463405
H     -0.50019476     1.90630995    -0.96490340
H     -0.76721074     1.98087999     0.78047550
H      0.68061355    -0.32206886    -0.68083772
H      0.42436929    -0.24431896     1.04374412
H     -2.07482397    -0.31189102     0.67725128
H     -1.81996990    -0.33671525    -1.04897112
H     -3.02490602    -2.62622671     1.05208880
H     -3.33121778    -2.43887519    -0.67634410
H     -3.44486937    -6.01265500    -0.12303625
H     -4.09976455    -4.82347069     1.03593876
H     -4.42719872    -4.64208597    -0.70820576
      21
Molecule       7137 -1956.40509681   CCCC(=O)NCC
C      0.24841757     1.48401997    -0.04975702
C      0.54866881    -0.01434027     0.01999821
C      0.22255230    -0.62475635     1.38746124
C      0.36952979    -2.14515766     1.38838718
O      0.04445455    -2.82910548     0.43234565
N      0.86344087    -2.67704736     2.54583222
C      1.06324896    -4.10407208     2.74048694
C      2.54124550    -4.49689469     2.79533821
H      0.82884113     2.04643892     0.69074158
H      0.49070093     1.88930389    -1.03700875
H     -0.81180063     1.68549536     0.14123233
H     -0.02325211    -0.55905783    -0.73665574
H      1.60618855    -0.19272661    -0.21106870
H      0.83785753    -0.16966390     2.17379487
H     -0.82247148    -0.40359592     1.64503025
H      1.14614772    -2.04915768     3.28038037
H      0.55392108    -4.41934782     3.65987582
H      0.56666101    -4.59227008     1.89948462
H      3.04538796    -4.23447078     1.86083547
H      3.05996033    -3.98949219     3.61650290
H      2.64450903    -5.57539632     2.95192193
      20
Molecule       7138 -1892.35520531   CCCC(=O)OCC
C     -0.14946921     1.58099408     0.01233510
C     -0.01810421     0.05627437     0.00328095
C     -1.37542322    -0.64719623     0.01152437
C     -1.26346623    -2.15847324     0.00246683
O     -0.23396587    -2.78667043    -0.01088315
O     -2.48585467    -2.72938829     0.01100421
C     -2.50642716    -4.17016672     0.00335634
C     -3.95775716    -4.60989357     0.01607276
H      0.83351322     2.06141152     0.00624411
H     -0.70034100     1.93963398    -0.86456048
H     -0.68491666     1.93047882     0.90238186
H      0.54753759    -0.26943535    -0.87618855
H      0.56283212    -0.27845788     0.86929790
H     -1.96682863    -0.35961398     0.89015877
H     -1.98212778    -0.35036725    -0.85351444
H     -1.97710602    -4.52819633    -0.88557066
H     -1.95869138    -4.53782648     0.87705031
H     -4.01464552    -5.70253311     0.01064241
H     -4.46989532    -4.24269428     0.90996195
H     -4.48840660    -4.23291967    -0.86282448
      19
Molecule       7139 -1767.20597183   CCNC(=O)CCO
C     -0.10150346     1.21377683    -0.61036098
C     -0.09960484     0.17909078     0.51685650
N     -1.34653840    -0.56401481     0.60413220
C     -1.44486362    -1.89283610     0.30750593
O     -0.49248177    -2.56489465    -0.05379381
C     -2.83789303    -2.48583758     0.49043399
C     -3.06679860    -3.68187610    -0.42456005
O     -4.34818967    -4.21077199    -0.11376548
H      0.84964561     1.75509595    -0.63320941
H     -0.24562794     0.72885901    -1.58011068
H     -0.90130876     1.95061914    -0.47577587
H      0.68143831    -0.56635833     0.35434824
H      0.09938906     0.66832075     1.47871877
H     -2.18328979    -0.06815695     0.86531327
H     -2.93925459    -2.81885014     1.53107660
H     -3.61718358    -1.73367937     0.32415266
H     -3.00843466    -3.36247694    -1.47667136
H     -2.26518842    -4.41260803    -0.26139629
H     -4.47838731    -5.00220884    -0.64380780
      19
Molecule       7140 -1763.16794840   CCNC(=O)COC
C      0.79871378     0.75651808     0.53933442
C     -0.05576773     0.41534977    -0.68366346
N      0.51622141    -0.64692303    -1.49216054
C     -0.03358183    -1.88166811    -1.58476569
O     -1.06590250    -2.23439956    -1.04056570
C      0.74419089    -2.86426216    -2.46110560
O      1.91483277    -2.27698774    -2.98390902
C      2.65737631    -3.14801220    -3.80714936
H      0.89929855    -0.11272732     1.19559771
H      1.80357552     1.07953912     0.24591575
H      0.33949479     1.56918811     1.11119876
H     -1.04379342     0.06456519    -0.37752928
H     -0.19572113     1.30763917    -1.30659885
H      1.38578764    -0.50143310    -1.98196823
H      0.97794786    -3.74621289    -1.84516671
H      0.07061172    -3.19984024    -3.26475560
H      2.99004750    -4.04026723    -3.25544310
H      2.07132122    -3.47863232    -4.67802183
H      3.53468006    -2.59916365    -4.15694155
      20
Molecule       7141 -1842.50334306   CCNC(=O)NCC
C     -0.30215582     1.40448701    -0.00822254
C      0.47588438     0.09574987     0.11320331
N      0.82153230    -0.44868442    -1.19136879
C      0.81871108    -1.81396296    -1.40938782
O      0.37314073    -2.61727875    -0.60637506
N      1.36836600    -2.18315870    -2.62308028
C      1.25684211    -3.55240829    -3.10317257
C      2.51590477    -3.99592027    -3.84545230
H      0.28379471     2.17370529    -0.52482244
H     -1.22993151     1.25478663    -0.56797097
H     -0.55293704     1.79267231     0.98384109
H      1.37633930     0.25025616     0.72652197
H     -0.11856760    -0.67186181     0.61185245
H      1.44562480     0.10646267    -1.75667928
H      1.44974341    -1.46693230    -3.32851732
H      1.08257152    -4.16813084    -2.21899168
H      0.37686809    -3.67126739    -3.75306443
H      2.70588975    -3.36883629    -4.72441721
H      3.39244488    -3.93738838    -3.19372837
H      2.40966786    -5.02787579    -4.19410597
      19
Molecule       7142 -1781.06389095   CCNC(=O)OCC
C      0.47688114     1.24668077     0.08024390
C     -0.45777287     0.09787580    -0.30830713
N     -0.00200879    -0.65276417    -1.46476917
C      0.69104539    -1.81838651    -1.34181789
O      0.89009783    -2.41861646    -0.30767143
O      1.11992200    -2.22923058    -2.56373259
C      1.84115279    -3.47184565    -2.56930358
C      2.24127736    -3.76060490    -4.00386018
H      1.47017346     0.86465217     0.33278972
H      0.58489106     1.96628770    -0.73868929
H      0.08301111     1.78367813     0.94925242
H     -0.53687019    -0.61980021     0.51106985
H     -1.46460929     0.48029710    -0.51288463
H     -0.00500469    -0.21849907    -2.37327362
H      2.71296987    -3.38485907    -1.91296664
H      1.20233250    -4.26046665    -2.15885154
H      1.35981228    -3.84554659    -4.64590511
H      2.87890424    -2.96477731    -4.39961208
H      2.79551225    -4.70261757    -4.05275686
      19
Molecule       7143 -1751.35947521   CCOC(=N)CCO
C     -0.37249057     1.18620027    -0.87678946
C     -0.00687643    -0.10879581    -0.17612459
O      0.73447952    -0.91126305    -1.10916181
C      1.14516664    -2.12225432    -0.67892851
N      0.89204733    -2.52452310     0.49930333
C      1.87635100    -2.84669681    -1.78569433
C      0.95115557    -3.21133959    -2.96085795
O      1.63439880    -3.91888165    -3.97965483
H      0.52418736     1.72667441    -1.19364247
H     -0.98711393     0.99293280    -1.76083244
H     -0.93983494     1.82913988    -0.19728970
H      0.60869093     0.06325532     0.71295429
H     -0.89153255    -0.66563973     0.14972141
H      1.27422046    -3.45597310     0.64668580
H      2.67964945    -2.19829909    -2.15792334
H      2.33546081    -3.75715639    -1.39210782
H      0.15914897    -3.88140474    -2.61083882
H      0.46949026    -2.30166332    -3.34351474
H      2.25665317    -3.31320392    -4.39488992
      19
Molecule       7144 -1746.55651774   CCOC(=N)COC
C      0.07832098     1.50537596    -0.16522806
C      0.01145233    -0.00214330    -0.01087638
O      0.66006319    -0.58439629    -1.15303750
C      0.70181881    -1.92874169    -1.19631233
N      0.20668305    -2.66767492    -0.29722026
C      1.41614965    -2.36847044    -2.45837227
O      1.45323480    -3.77023456    -2.49366451
C      2.10227408    -4.27912081    -3.63606196
H      1.11596740     1.84859118    -0.21086781
H     -0.43018654     1.82838105    -1.07828592
H     -0.40682564     1.98823834     0.68828760
H      0.51534359    -0.34607441     0.89850140
H     -1.02021834    -0.36620929     0.03674418
H      0.36179951    -3.64270383    -0.55101318
H      0.88774423    -1.95454761    -3.33324952
H      2.43032072    -1.93561596    -2.46667323
H      1.59628426    -3.96899330    -4.56329895
H      3.15128111    -3.94927796    -3.68861068
H      2.07613607    -5.36866818    -3.56504430
      19
Molecule       7145 -1758.05374623   CCOC(=N)OCC
C      0.10012964     1.50116001    -0.21183617
C      0.01850747    -0.00167465    -0.02292413
O      0.65843594    -0.61079927    -1.15522938
C      0.68621273    -1.94710899    -1.16828763
N      0.18301910    -2.66008534    -0.24569563
O      1.32485815    -2.30831218    -2.30222213
C      1.48200755    -3.70457075    -2.54921513
C      2.21666100    -3.85849772    -3.86846818
H      1.14101072     1.83197654    -0.26907410
H     -0.40860017     1.80806795    -1.13006281
H     -0.37716214     2.00634727     0.63317391
H      0.52306297    -0.32946543     0.89175059
H     -1.01657598    -0.35368479     0.03458870
H      0.29442161    -3.65363755    -0.41634226
H      2.04851491    -4.16286775    -1.72730308
H      0.49513460    -4.18509570    -2.58965840
H      1.64763517    -3.40097913    -4.68205441
H      3.19781355    -3.37873261    -3.82147455
H      2.35793974    -4.91916048    -4.09548259
      18
Molecule       7146 -1702.88687877   CCOC(=O)CCO
C     -0.21591480     1.51175111     0.01307966
C     -0.03050744     0.00682570     0.00226482
O     -1.34094326    -0.59467661     0.01143220
C     -1.36956666    -1.94092402     0.00443150
O     -0.38005117    -2.63247415    -0.00864832
C     -2.79219151    -2.45229284     0.01508831
C     -2.85997050    -3.97278478     0.00845649
O     -4.23493495    -4.32594749     0.01918779
H      0.76017009     2.00591460     0.00646760
H     -0.77591308     1.84302711    -0.86596328
H     -0.75853534     1.83242200     0.90683108
H      0.50954215    -0.33419283    -0.88671844
H      0.52675346    -0.34478548     0.87636279
H     -3.30781056    -2.05307873     0.89555047
H     -3.32376964    -2.04483900    -0.85202259
H     -2.34523917    -4.36124511    -0.88179341
H     -2.32928572    -4.36969074     0.88552257
H     -4.29577498    -5.28539199     0.01560140
      19
Molecule       7147 -1763.90087946   CCOC(=O)CNC
C      0.31158474     1.36738385    -0.00893314
C      0.31831010    -0.14852793     0.01903025
O      0.54961672    -0.61058294    -1.32883018
C      0.60491034    -1.94342194    -1.49537881
O      0.48898209    -2.74430712    -0.60017637
C      0.79076816    -2.31301486    -2.96851497
N      1.16519540    -3.69118601    -3.20091439
C      2.54267518    -3.99333772    -2.81502068
H      1.26852766     1.75545856    -0.36899540
H     -0.47989330     1.74311786    -0.66347165
H      0.13908575     1.75650853     0.99896772
H      1.10628746    -0.54466797     0.66700980
H     -0.63305070    -0.55743151     0.37398105
H     -0.16096156    -2.09299085    -3.47119957
H      1.53105069    -1.63982552    -3.41355427
H      0.53966462    -4.28353807    -2.66343904
H      3.22960895    -3.43084135    -3.45780078
H      2.78146155    -3.75850928    -1.76580499
H      2.73496069    -5.05751388    -2.97843821
      18
Molecule       7148 -1693.91349336   CCOC(=O)COC
C      0.08290792     1.50175304    -0.17720133
C      0.01743929    -0.00583303    -0.02971141
O      0.67210703    -0.58702780    -1.17586383
C      0.70371202    -1.93475389    -1.21060653
O      0.23433420    -2.65199195    -0.37083490
C      1.42356678    -2.37949379    -2.47456320
O      1.46209922    -3.77346806    -2.52040989
C      2.11778600    -4.25966061    -3.66824561
H      1.12010259     1.84628437    -0.21787870
H     -0.42387664     1.82800428    -1.08981001
H     -0.40540160     1.97923646     0.67747529
H      0.52145387    -0.35208750     0.87814532
H     -1.01381652    -0.37044158     0.01058794
H      0.89620067    -1.94855376    -3.34298920
H      2.43357751    -1.93469808    -2.47231736
H      3.16614947    -3.92426602    -3.71404189
H      2.09683184    -5.35014041    -3.61332678
H      1.61457446    -3.93879464    -4.59424784
      18
Molecule       7149 -1675.78788235   COCC(=O)CCO
C     -0.12828352     1.41772807     0.01139284
O      0.00869305     0.01593520     0.00182229
C     -1.21664446    -0.64803050     0.01043443
C     -1.00411608    -2.16056919    -0.00005812
O      0.09519987    -2.65740331    -0.01327914
C     -2.27934609    -2.98804324     0.00742715
C     -2.01437062    -4.48639898    -0.00256480
O     -3.27832397    -5.13391774     0.00569994
H      0.87886071     1.84020153     0.00370548
H     -0.67487651     1.78224329    -0.87298066
H     -0.65688949     1.77180600     0.91081191
H     -1.82039926    -0.38879757     0.90060952
H     -1.83815825    -0.37896079    -0.86446405
H     -2.87947252    -2.72241997     0.88770228
H     -2.89531736    -2.71361050    -0.85909884
H     -1.42602202    -4.75003979    -0.89261425
H     -1.40990359    -4.75898108     0.87389532
H     -3.12584609    -6.08323914    -0.00060449
      18
Molecule       7150 -1666.44050130   COCC(=O)COC
C      0.06801394     1.40570395    -0.09272620
O      0.13426025     0.00666802     0.05890360
C      0.53864295    -0.64584696    -1.10384683
C      0.52391876    -2.15954409    -0.89236830
O     -0.00894184    -2.68792437     0.04429997
C      1.25323573    -2.93526849    -1.98888822
O      0.94815817    -4.29202011    -1.90317871
C      1.63877926    -5.06996769    -2.85319471
H      1.04812611     1.83750723    -0.35099371
H     -0.65228501     1.69799797    -0.87320902
H     -0.25924015     1.81823062     0.86405036
H     -0.13372292    -0.42248687    -1.95483533
H      1.54948223    -0.33131017    -1.42556135
H      0.98626372    -2.51183755    -2.97565031
H      2.33754682    -2.74956315    -1.86253808
H      2.73045280    -4.99397351    -2.72712042
H      1.33580962    -6.10809840    -2.70093679
H      1.39085792    -4.77349784    -3.88489827
      18
Molecule       7151 -1684.59937031   OCCC(=O)CCO
O     -0.20405826     1.47495624     0.01211309
C      0.01341014     0.07144892     0.00277756
C     -1.35492977    -0.59356345     0.01182207
C     -1.28690647    -2.11094783     0.00313925
O     -0.22830924    -2.70314736    -0.01000400
C     -2.61555138    -2.84700932     0.01174998
C     -2.46620949    -4.36104189     0.00280084
O     -3.77601654    -4.91016218     0.01200956
H      0.65387389     1.90896435     0.00642998
H      0.57314378    -0.24896683    -0.88730936
H      0.58931585    -0.25819673     0.87907729
H     -1.92493409    -0.26575854     0.89109047
H     -1.94087940    -0.25656961    -0.85338907
H     -3.19325898    -2.53275733     0.89093793
H     -3.20925387    -2.52408844    -0.85354390
H     -1.90015809    -4.67039535    -0.88720351
H     -1.88403958    -4.67926224     0.87918551
H     -3.69691294    -5.86836602     0.00644796
      20
Molecule       7152 -1896.05437363   CC#CC(C)CCO
C      0.02153666     1.46793199    -0.04306400
C      0.02439212     0.01156240    -0.02885270
C      0.03307888    -1.19273335    -0.01039197
C      0.02647558    -2.65656730    -0.01181064
C     -1.40257677    -3.19162383     0.22105142
C      0.66466879    -3.19292019    -1.31422261
C      0.87476783    -4.70286007    -1.33013322
O      1.59911319    -5.01664985    -2.51100917
H      0.64768028     1.87651202     0.75807558
H      0.40469780     1.85832537    -0.99252926
H     -0.98995664     1.86682513     0.09313094
H      0.65081441    -2.99726085     0.82790760
H     -1.40635735    -4.28037852     0.32639172
H     -1.82975760    -2.76128609     1.13048258
H     -2.05368539    -2.92379061    -0.61710807
H      0.04604794    -2.90430485    -2.17153644
H      1.64015134    -2.71693961    -1.45641114
H      1.43190436    -5.00898455    -0.42808637
H     -0.09082657    -5.23045949    -1.31105722
H      1.69568599    -5.97210004    -2.55888510
      18
Molecule       7153 -1709.65582341   CC#CC(O)CCO
C     -0.04668501     1.47188320    -0.02752516
C      0.00641249     0.01721816    -0.01468063
C      0.05722308    -1.18603545     0.01250376
C      0.08256230    -2.65064767    -0.00109666
O     -1.22449022    -3.20399365     0.17762782
C      0.75896287    -3.18713939    -1.27497379
C      0.86018447    -4.70693895    -1.28307138
O      1.49646507    -5.08820933    -2.49460174
H      0.75953611     1.90121150     0.57735060
H      0.05303303     1.86818204    -1.04390647
H     -0.99558733     1.83657154     0.38086732
H      0.64653090    -3.00775907     0.87091809
H     -1.81045014    -2.75001054    -0.43834132
H      0.19303691    -2.85585133    -2.15378148
H      1.76147154    -2.75406334    -1.36075865
H      1.43855618    -5.04331742    -0.40589154
H     -0.14516409    -5.14104969    -1.19704597
H      1.50704318    -6.04872783    -2.53586813
      22
Molecule       7154 -2085.79566680   CCCC(C)C#CC
C     -0.04431763     1.61122213     0.05707405
C      0.02288266     0.08226229    -0.00700831
C      0.78642933    -0.52146383     1.17706128
C      0.79655949    -2.06970501     1.21706088
C      1.53631217    -2.69495340     0.01619202
C      1.37187236    -2.54327190     2.47738331
C      1.86603900    -2.91782004     3.51024799
C      2.45359376    -3.37756489     4.76126677
H      0.95899263     2.05158100     0.05142438
H     -0.59303609     2.02298598    -0.79574373
H     -0.54607184     1.94766259     0.97111412
H     -0.99585152    -0.32826387    -0.02822726
H      0.49210886    -0.21720638    -0.95150825
H      1.82426142    -0.16313229     1.17377233
H      0.34242968    -0.15914810     2.11193624
H     -0.25058624    -2.40546058     1.17547531
H      1.54018043    -3.78541141     0.09236357
H      1.05795479    -2.42166355    -0.92834781
H      2.57682437    -2.35572294    -0.01224689
H      2.84541701    -4.39675176     4.66815107
H      3.28315968    -2.73340335     5.07400468
H      1.71608305    -3.38108578     5.57182919
      20
Molecule       7155 -1899.24714181   CCCC(O)C#CC
C     -0.11400358     1.57881626     0.00375982
C     -0.00715625     0.05189089     0.00323866
C      0.73288663    -0.49323691    -1.22122899
C      0.78402697    -2.03342858    -1.25381766
O     -0.52521720    -2.60741222    -1.23203727
C      1.56690649    -2.51962480    -2.39329402
C      2.17661393    -2.89690149    -3.36156575
C      2.92521919    -3.36843914    -4.51768693
H      0.87599083     2.04873112    -0.00631017
H     -0.65726346     1.93859050    -0.87739026
H     -0.64432111     1.93984150     0.89053326
H      0.51009295    -0.28074734     0.91331546
H     -1.00524224    -0.39693066     0.03913724
H      0.24908936    -0.14438693    -2.14394926
H      1.76110578    -0.11144116    -1.24925657
H      1.24781192    -2.38365974    -0.32215766
H     -0.89117071    -2.50963698    -2.11815444
H      2.47231036    -4.27172708    -4.94104677
H      2.96135793    -2.61185414    -5.30919202
H      3.95773841    -3.61392166    -4.24572477
      20
Molecule       7156 -1894.26095157   CCOC(C)C#CC
C     -0.01000426     1.48663723    -0.13003348
C     -0.00112048    -0.01448981     0.10767150
O     -1.32401766    -0.49125609    -0.05036111
C     -1.45897770    -1.90755953     0.03952757
C     -1.48022201    -2.38780854     1.50054042
C     -2.68375720    -2.29340355    -0.66158356
C     -3.69295894    -2.63855647    -1.21901076
C     -4.91298299    -3.04239421    -1.90251884
H      0.99894401     1.89607359    -0.02158861
H     -0.37348852     1.71221741    -1.13638386
H     -0.66613281     1.98411296     0.58975266
H      0.66954328    -0.51555049    -0.61104766
H      0.38495739    -0.23496063     1.11563592
H     -0.60157571    -2.37826344    -0.47221715
H     -1.60114968    -3.47388877     1.54011162
H     -0.54797831    -2.12797729     2.00992731
H     -2.31494545    -1.92219690     2.03032411
H     -4.69582724    -3.69105298    -2.75837644
H     -5.58503397    -3.58948194    -1.23216077
H     -5.45879129    -2.17016327    -2.27878794
      20
Molecule       7157 -1893.32533495   COCC(C)C#CC
C      0.06709792     1.40235905    -0.01840927
O      0.02762843    -0.00359829     0.00853801
C      0.71066212    -0.55233571     1.11368503
C      0.62648114    -2.08466594     1.02278591
C      1.29887696    -2.61141992    -0.25975640
C      1.19935448    -2.68714733     2.22562695
C      1.69244595    -3.16981880     3.21284987
C      2.27847301    -3.76349685     4.40662592
H      1.09931937     1.78151100    -0.08508425
H     -0.48678523     1.72935570    -0.90186175
H     -0.40051910     1.84183908     0.87708620
H      1.76768160    -0.23617501     1.11685222
H      0.26109792    -0.20771011     2.05857296
H     -0.44237435    -2.33484417     0.97607631
H      2.37196035    -2.39520824    -0.24579015
H      1.17311611    -3.69370991    -0.34527656
H      0.85672313    -2.12990013    -1.13445296
H      3.05435176    -4.49326711     4.14953673
H      2.74073679    -3.00209211     5.04478494
H      1.52274120    -4.28236473     5.00689569
      18
Molecule       7158 -1703.83818312   COCC(O)C#CC
C      0.87356493     1.23727848    -0.26183997
O      0.91707130    -0.16308046    -0.39273096
C     -0.19382008    -0.68606165    -1.07613814
C     -0.03298096    -2.21098570    -1.18612368
O     -1.24522425    -2.78365977    -1.67487508
C      1.12161910    -2.58790087    -2.00007060
C      2.03648049    -2.89738191    -2.71980697
C      3.15695434    -3.27690069    -3.56764027
H      0.86403458     1.73879422    -1.24261402
H     -0.01407313     1.56853791     0.30033272
H      1.77041867     1.54290061     0.28235828
H     -1.13222403    -0.48137185    -0.53643314
H     -0.28291429    -0.25048286    -2.08619907
H      0.09138337    -2.60122529    -0.16895151
H     -1.21571274    -2.73493364    -2.63625042
H      3.01942168    -4.28179309    -3.98172693
H      3.27792240    -2.58356602    -4.40713610
H      4.09434762    -3.27800587    -3.00069921
      20
Molecule       7159 -1890.20724040   CC(CCO)CC#C
C     -0.07606848     1.62074722     0.03479008
C     -0.01506803     0.08883085    -0.01995890
C      0.67594358    -0.43736869    -1.28804417
C     -0.03460593    -0.08599162    -2.59024788
O      0.64849524    -0.75549859    -3.64082723
C      0.70531432    -0.48272829     1.22815479
C      0.03279422    -0.18241178     2.48629170
C     -0.54210933     0.06657568     3.51266188
H      0.92906565     2.05332425    -0.04256057
H     -0.67916718     2.03161922    -0.77970928
H     -0.51512117     1.95648587     0.97819982
H     -1.04312900    -0.29784871    -0.00159386
H      1.70581817    -0.05970193    -1.33726099
H      0.74817072    -1.53095007    -1.24124526
H     -1.08902338    -0.40508094    -2.53381328
H     -0.03150418     1.00238402    -2.75153822
H      0.23480868    -0.50887536    -4.47301209
H      0.79836779    -1.57108398     1.12240861
H      1.73197107    -0.09214303     1.25979285
H     -1.03990163     0.28111902     4.42550754
      19
Molecule       7160 -1808.77282657   CC(CCO)CC#N
C     -0.02853574     1.61512443    -0.06126446
C      0.01994461     0.08288662     0.00112176
C      0.78745586    -0.44706643     1.22276075
C      2.26656839    -0.07626251     1.24893616
O      2.84813774    -0.75248597     2.35294111
C     -1.40863783    -0.51703071     0.01177831
C     -2.18039135    -0.18748097    -1.18448539
N     -2.77329463     0.08018743    -2.13988962
H      0.97206591     2.04262391    -0.16523562
H     -0.62352979     1.95532958    -0.91368680
H     -0.47628387     2.02887861     0.85030494
H      0.51726356    -0.28539123    -0.90597964
H      0.31771565    -0.08446366     2.14642397
H      0.72660743    -1.54185107     1.25118378
H      2.74027859    -0.37831748     0.29979199
H      2.39087900     1.01272109     1.34405311
H      3.77391605    -0.49870919     2.40876509
H     -1.35818662    -1.60829431     0.09786290
H     -1.95832854    -0.15688692     0.89037168
      22
Molecule       7161 -2079.68309706   CCCC(C)CC#C
C      0.08208755     1.62281630     0.02527359
C     -0.04128291     0.09646635    -0.00887478
C      0.64653767    -0.52536779    -1.23026668
C      0.64864857    -2.06383254    -1.26331305
C     -0.76151670    -2.65898033    -1.35557745
C      1.53438330    -2.55405180    -2.43756697
C      1.74112208    -3.99709921    -2.46090006
C      1.90886497    -5.18784846    -2.45664657
H      1.13198084     1.93521612     0.05356710
H     -0.37244829     2.07668314    -0.86252918
H     -0.41472726     2.04403091     0.90481277
H      0.39607487    -0.32694018     0.90524410
H     -1.10217164    -0.17887413     0.00516600
H      0.17108789    -0.14659005    -2.14722044
H      1.68637499    -0.17101193    -1.26175829
H      1.11509156    -2.42443734    -0.33632622
H     -0.71808234    -3.74926281    -1.42605002
H     -1.36545698    -2.40301694    -0.48100236
H     -1.28440474    -2.28480404    -2.24466794
H      1.08089473    -2.23481758    -3.38643937
H      2.51026489    -2.05429564    -2.38518745
H      2.06232775    -6.23830381    -2.46382877
      21
Molecule       7162 -1998.37669516   CCCC(C)CC#N
C     -0.04744111     1.61062155    -0.08262442
C      0.01234471     0.08513169     0.04068507
C     -1.37916280    -0.55889763     0.06528432
C     -1.37897021    -2.09796377     0.07791458
C     -0.74156217    -2.68798604     1.34178732
C     -2.83335950    -2.60375495    -0.09596362
C     -2.92817938    -4.05495303    -0.23930126
N     -2.98324725    -5.20361979    -0.35606564
H      0.95551262     2.04776679    -0.09855721
H     -0.55854501     1.91452093    -1.00286065
H     -0.59067355     2.05514554     0.75870554
H      0.58604400    -0.32866975    -0.79922448
H      0.56503901    -0.18120647     0.94885365
H     -1.93536724    -0.19232809     0.94054225
H     -1.93837337    -0.21299167    -0.81513479
H     -0.80888778    -2.44690654    -0.79337849
H      0.30979718    -2.40283620     1.42731270
H     -1.25933499    -2.33412097     2.24168608
H     -0.78949576    -3.78071849     1.33391855
H     -3.43989843    -2.30011231     0.76659697
H     -3.28976548    -2.14252855    -0.97926371
      20
Molecule       7163 -1893.54810081   CCCC(O)CC#C
C      0.02857469     1.59840281    -0.02911419
C      0.01353018     0.06812633    -0.00886572
C      0.68740771    -0.52305326     1.23336204
C      0.73920469    -2.05633899     1.22273165
O      1.41273133    -2.55707755     0.07745396
C      1.35772896    -2.60448522     2.52938010
C      1.37224922    -4.05917785     2.60404704
C      1.37087233    -5.25906649     2.66769906
H      1.05370423     1.98586067    -0.01679643
H     -0.46224550     1.98864770    -0.92607724
H     -0.49038174     2.01525277     0.84158602
H     -1.02298625    -0.29068928    -0.05809669
H      0.51300848    -0.32714346    -0.89957801
H      1.71499960    -0.13574276     1.31685924
H      0.16256013    -0.18788212     2.13812422
H     -0.27976903    -2.45164812     1.13400830
H      2.33620624    -2.28578323     0.13319905
H      2.38293667    -2.21654181     2.62262143
H      0.80308613    -2.19576699     3.38377501
H      1.37276936    -6.31942937     2.71876565
      19
Molecule       7164 -1811.84699546   CCCC(O)CC#N
C      0.01728161     1.58587339    -0.03237948
C      0.01113204     0.05566107    -0.00766321
C      0.69518858    -0.52522664     1.23435527
C      0.75233823    -2.05731558     1.22981159
O      1.42931830    -2.57148706     0.09684176
C      1.37522427    -2.58994299     2.54243731
C      1.41821205    -4.04874422     2.60126665
N      1.44464019    -5.20220411     2.65882159
H      1.03992108     1.97966584    -0.02610318
H     -0.47974383     1.96875745    -0.92873413
H     -0.50115529     2.00209883     0.83871150
H     -1.02296815    -0.31018697    -0.04937505
H      0.50753057    -0.33898662    -0.90042665
H      1.72198358    -0.13409741     1.31066978
H      0.17416887    -0.18740169     2.14008849
H     -0.26463263    -2.45810187     1.14719145
H      2.32374850    -2.21099506     0.08735470
H      2.39674629    -2.20221390     2.64836878
H      0.80740216    -2.21949487     3.40347987
      20
Molecule       7165 -1864.62179682   CCCN(C)CC#N
C      0.10741402     1.56579512     0.06128046
C     -0.03906881     0.04303138    -0.01557076
C      0.62374975    -0.53066247    -1.27045708
N      0.66487401    -1.99404014    -1.29436372
C     -0.65417025    -2.60657189    -1.41334591
C      1.56694988    -2.46475594    -2.33653370
C      1.85090748    -3.90081476    -2.21834404
N      2.07596059    -5.03123498    -2.14305341
H      1.16110992     1.86337491     0.09812425
H     -0.34485119     2.05450139    -0.80876682
H     -0.38153792     1.96276955     0.95545423
H      0.41559168    -0.42860928     0.86293706
H     -1.10351848    -0.21488710     0.00364256
H      0.12179500    -0.12444062    -2.17225817
H      1.66060096    -0.17394091    -1.30527489
H     -1.18338544    -2.30410699    -2.33711613
H     -0.55480488    -3.69503606    -1.41607646
H     -1.27361619    -2.33251773    -0.55782946
H      1.18823207    -2.28047783    -3.36184636
H      2.51859955    -1.92867645    -2.25261234
      20
Molecule       7166 -1890.72807326   CCOC(C)CC#C
C     -0.04764422     1.51348983    -0.01983349
C      0.01294314     0.00018182     0.10641005
O     -1.30379280    -0.50459780    -0.00374957
C     -1.41384448    -1.91726413     0.00722633
C     -1.40772022    -2.47536248     1.43310594
C     -2.72723829    -2.25671491    -0.72152468
C     -2.70920190    -1.90276208    -2.13493265
C     -2.68128585    -1.62921661    -3.30478436
H      0.95638304     1.94293786     0.04903241
H     -0.48547509     1.79755862    -0.98068597
H     -0.66354026     1.94073285     0.77668866
H      0.64687226    -0.42861085    -0.68714340
H      0.46610580    -0.28198242     1.07042426
H     -0.57826666    -2.35537202    -0.56143610
H     -1.47518847    -3.56805022     1.42517809
H     -0.48788141    -2.20290483     1.95774686
H     -2.25469025    -2.07742847     2.00125440
H     -2.92993798    -3.32895892    -0.61115848
H     -3.54148782    -1.72597202    -0.21231906
H     -2.66395711    -1.37933498    -4.33633107
      19
Molecule       7167 -1809.49069740   CCOC(C)CC#N
C     -0.07141727     1.50763945    -0.06726364
C     -0.00063562    -0.00149195     0.09077308
O     -1.31873640    -0.51669965    -0.00467974
C     -1.42161628    -1.92654403     0.01173082
C     -1.40294967    -2.49244661     1.43354493
C     -2.74711616    -2.26038557    -0.69800238
C     -2.74607378    -1.85013069    -2.10016269
N     -2.73628437    -1.54347057    -3.21391723
H      0.93036912     1.94299119    -0.00621971
H     -0.50871264     1.76876314    -1.03462446
H     -0.68976541     1.94785342     0.72010302
H      0.62993460    -0.44455181    -0.69657204
H      0.45285084    -0.26373072     1.05947347
H     -0.59516132    -2.36608029    -0.56884724
H     -2.23623583    -2.08737641     2.01633549
H     -1.48055410    -3.58430286     1.42202319
H     -0.47164426    -2.23082114     1.94239326
H     -2.94446794    -3.33599152    -0.64282201
H     -3.56309979    -1.74707372    -0.17740039
      18
Molecule       7168 -1677.67982340   CN(CCO)CC#N
C      0.30542627     1.44073591    -0.06071578
N      0.12598404    -0.00773557    -0.00900262
C      0.74566894    -0.62403998     1.17172899
C      1.13510587    -2.07537894     0.88185458
O      1.96927155    -2.15682779    -0.25082614
C     -1.27929555    -0.38148732    -0.13789040
C     -1.81096210    -0.07397770    -1.47098387
N     -2.23935887     0.17382450    -2.51453186
H      1.37255595     1.67425092    -0.04622915
H     -0.11658197     1.83191334    -0.99043197
H     -0.17810573     1.96228818     0.78455831
H      1.66084189    -0.06405300     1.38399598
H      0.10287067    -0.55886399     2.06820458
H      1.69036799    -2.47835212     1.73573443
H      0.23462344    -2.70406574     0.76587142
H      1.58035222    -1.55185531    -0.89758662
H     -1.38565756    -1.45825431     0.02414112
H     -1.92170898     0.11871286     0.61169893
      20
Molecule       7169 -1886.61098363   COCC(C)CC#C
C      0.00750796     1.40571997     0.02389185
O      0.02767073    -0.00017055    -0.01571547
C      0.65405123    -0.57513014     1.10880935
C      0.65549479    -2.09612626     0.95395894
C      1.42291970    -2.53378979    -0.29687043
C      1.22480379    -2.73923897     2.24137842
C      1.12386991    -4.19330047     2.25910565
C      1.02512954    -5.39139822     2.26202515
H      1.02427902     1.82934610     0.05022812
H     -0.49566020     1.75226505    -0.88208090
H     -0.54176942     1.78277401     0.90150348
H      1.69063077    -0.20196006     1.20368280
H      0.12123420    -0.28441854     2.03154447
H     -0.38990555    -2.41300675     0.85461440
H      1.38372849    -3.61945120    -0.41746508
H      0.99913298    -2.06305226    -1.18615955
H      2.47788382    -2.23975426    -0.22849627
H      2.27798800    -2.44706239     2.35688287
H      0.69858082    -2.33412508     3.11591425
H      0.94389075    -6.44987252     2.27332664
      19
Molecule       7170 -1805.00902477   COCC(C)CC#N
C     -0.02192932     1.39125498    -0.00316868
O     -0.01867840    -0.01701534    -0.01125848
C      0.64809688    -0.56161524    -1.12438497
C      0.56021131    -2.08717734    -1.04805790
C     -0.89168621    -2.57358845    -1.07856047
C      1.40159697    -2.69401591    -2.19512903
C      1.48755763    -4.15085848    -2.12890474
N      1.55139043    -5.30287471    -2.06312826
H      0.99982593     1.80132629     0.02712745
H     -0.53091891     1.80329505    -0.88870266
H     -0.55757693     1.71102111     0.89354016
H      0.19012336    -0.20215511    -2.06448015
H      1.70418366    -0.23825703    -1.13529453
H      1.01573865    -2.39093664    -0.09803000
H     -0.94630309    -3.66046010    -0.97237193
H     -1.45717323    -2.11322845    -0.26644512
H     -1.37475272    -2.30097094    -2.02495308
H      0.97016841    -2.41805535    -3.16565620
H      2.42108610    -2.29093629    -2.17623666
      18
Molecule       7171 -1699.43745922   COCC(O)CC#C
C     -0.30174471     1.22956828    -0.60251833
O     -0.46233305    -0.16908865    -0.55909893
C     -0.88690869    -0.63918869     0.69931811
C     -1.01570517    -2.16350406     0.64726541
O     -1.33081503    -2.66314849     1.93450384
C     -2.02744321    -2.60122484    -0.43028996
C     -2.13269030    -4.04613538    -0.57601246
C     -2.21074132    -5.23901292    -0.69786126
H      0.02994436     1.48994321    -1.61035067
H     -1.24649451     1.75476157    -0.39093497
H      0.45223544     1.57477598     0.12173058
H     -0.16817643    -0.37157450     1.48945575
H     -1.86076631    -0.19224360     0.97569084
H     -0.03685300    -2.58739457     0.40098241
H     -2.25160374    -2.45091295     2.12352606
H     -3.01227109    -2.17771738    -0.17964076
H     -1.73178084    -2.13942166    -1.37865006
H     -2.28011668    -6.29292209    -0.80490603
      17
Molecule       7172 -1619.27124202   COCC(O)CC#N
C      0.05948707     1.33675575    -0.05089491
O      0.08360097    -0.07342944    -0.00261542
C      0.59699390    -0.58988075     1.20641474
C      0.67801464    -2.10421321     1.01999723
O      1.46181365    -2.41666515    -0.11021610
C      1.33299148    -2.77759346     2.23338340
C      1.28628583    -4.23608750     2.16066381
N      1.23735554    -5.38941755     2.12202402
H      1.06781395     1.76271641     0.06177651
H     -0.34143353     1.62156907    -1.02602422
H     -0.58474842     1.75593053     0.73619047
H      1.60201447    -0.18137549     1.40569846
H     -0.05591526    -0.33016138     2.05586123
H     -0.34730240    -2.48975235     0.90498490
H      1.14604808    -1.84238592    -0.81904383
H      2.37953726    -2.45948627     2.29365468
H      0.83203559    -2.45914745     3.15441727
      18
Molecule       7173 -1704.18896092   OCCC(O)CC#C
O     -0.11200772     1.47918560     0.05815158
C      0.02126825     0.06509203     0.04773607
C     -1.37959883    -0.52969820    -0.01907041
C     -1.37669832    -2.06173616    -0.00869182
O     -0.71557090    -2.58382411     1.13526180
C     -2.81167494    -2.62011046    -0.14235758
C     -2.86739439    -4.07438421    -0.20264528
C     -2.90888442    -5.27357999    -0.26470786
H      0.76583701     1.86111705     0.14740034
H      0.60776994    -0.27478854    -0.82191139
H      0.53124036    -0.30283518     0.94856649
H     -1.96263473    -0.15466426     0.83369315
H     -1.87860974    -0.16373309    -0.92424233
H     -0.78639531    -2.43167712    -0.85552395
H     -1.23146764    -2.34253131     1.91324457
H     -3.40974111    -2.25846145     0.70699650
H     -3.27644007    -2.19339210    -1.04027636
H     -2.94356709    -6.33347784    -0.31455973
      17
Molecule       7174 -1622.35105850   OCCC(O)CC#N
O     -0.10260353     1.46549911     0.04543105
C      0.02716957     0.05278081     0.03418387
C     -1.37928932    -0.53242608    -0.02083826
C     -1.38572228    -2.06308192    -0.00971611
O     -0.73804945    -2.59974066     1.13093493
C     -2.82850436    -2.60481445    -0.14356683
C     -2.88524384    -4.06396529    -0.17339505
N     -2.93511329    -5.21748184    -0.20882404
H      0.77674094     1.84747477     0.11918357
H      0.60341290    -0.29138425    -0.84030014
H      0.54380853    -0.31726994     0.93057130
H     -1.95342357    -0.15305478     0.83616754
H     -1.88226741    -0.16255396    -0.92201969
H     -0.80136310    -2.43862781    -0.85778262
H     -1.18726471    -2.27149444     1.91876690
H     -3.43589265    -2.24391544     0.69641269
H     -3.29138060    -2.21444338    -1.05686917
      20
Molecule       7175 -1864.54147561   CC(CCO)CC=O
C      0.05647249     1.56649827     0.10636201
C     -0.04514248     0.03939584    -0.03509252
C      0.62196710    -0.48484970    -1.31735288
C      0.00093544     0.02635038    -2.61304343
O      0.62912578    -0.66426520    -3.68316251
C      0.56044962    -0.66249143     1.20050029
C     -0.23464192    -0.40371097     2.45903066
O      0.20869843     0.03703095     3.48796786
H      1.10474033     1.88731956     0.09683706
H     -0.46045190     2.08479969    -0.70591008
H     -0.38239670     1.91108820     1.04817712
H     -1.11161313    -0.23038860    -0.07683353
H      1.68935683    -0.22961186    -1.31363126
H      0.56450260    -1.57976319    -1.33831381
H     -1.08643215    -0.16049669    -2.60162732
H      0.14383673     1.11301682    -2.70941814
H      0.28487857    -0.31512364    -4.51028326
H      0.55092529    -1.74953109     1.03384883
H      1.59766197    -0.35499112     1.36812647
H     -1.31790144    -0.66207209     2.36954537
      19
Molecule       7176 -1762.54043893   CC(CCO)NC=O
C      0.18726454     1.80344702    -0.22315443
C      0.06278769     0.29225564    -0.01026326
C      0.69380431    -0.49941732    -1.16644651
C      0.44948647    -2.00210560    -1.09810706
O      1.06590410    -2.58057860    -2.24106192
N      0.64014437    -0.07145829     1.28493784
C      0.03349271    -0.89905109     2.17409304
O     -1.02922804    -1.45996945     1.99907737
H      1.23918536     2.10973816    -0.27888758
H     -0.29112555     2.10016585    -1.16065383
H     -0.28626669     2.35258473     0.59534468
H     -0.99487086     0.02214056     0.06780410
H      0.28642012    -0.12790236    -2.11394400
H      1.77579219    -0.31586697    -1.19813760
H      0.87021448    -2.41300356    -0.16899536
H     -0.63253770    -2.20252894    -1.07832659
H      0.92436774    -3.53094653    -2.20586846
H      1.53250401     0.32467813     1.53837585
H      0.62767206    -1.01055560     3.10345672
      19
Molecule       7177 -1744.18829700   CC(CCO)OC=N
C     -0.01143739     1.52818627    -0.08813092
C      0.00327239     0.00362092    -0.01284451
C     -1.39577477    -0.60470892     0.02141689
C     -1.40147364    -2.12551413     0.19986558
O     -2.71626599    -2.65191572     0.28783112
O      0.66363900    -0.53844911    -1.17355611
C      2.00576984    -0.62175882    -1.13968697
N      2.64765237    -0.96557561    -2.17124440
H      1.00610678     1.92882398    -0.12602739
H     -0.54165428     1.85891295    -0.98615355
H     -0.51173211     1.95039896     0.78871568
H      0.55924026    -0.31544415     0.88218205
H     -1.96187902    -0.14946185     0.84132758
H     -1.91130707    -0.34151736    -0.91169755
H     -0.82759878    -2.59891113    -0.60792523
H     -0.91348604    -2.39044561     1.14539418
H     -3.12448368    -2.56807963    -0.57961810
H      2.43549666    -0.38362096    -0.15568545
H      3.64303091    -1.00428952    -1.96199648
      18
Molecule       7178 -1694.49205709   CC(CCO)OC=O
C     -0.07169412     1.57625088     0.08087863
C     -0.00659632     0.05435023     0.01340064
C      0.72371340    -0.57123065     1.19839268
C      0.88162780    -2.09121069     1.09600319
O      1.62797947    -2.62728525     2.17586117
O     -1.35460241    -0.47586064     0.01172129
C     -1.92616343    -0.75775099    -1.17189674
O     -3.05273754    -1.14186418    -1.27357845
H      0.93646808     2.00122571     0.08784497
H     -0.60908433     1.98269583    -0.78103406
H     -0.59077515     1.89581281     0.98926446
H      0.48350813    -0.25388672    -0.92174097
H      1.71801250    -0.11856042     1.27918494
H      0.17894415    -0.31742894     2.11725065
H     -0.10492561    -2.56679675     1.00978083
H      1.44609865    -2.34577547     0.19101823
H      1.08877563    -2.55925596     2.97008679
H     -1.23993277    -0.60614729    -2.02896339
      22
Molecule       7179 -2054.12902895   CCCC(C)CC=O
C      0.13094111     1.61651582     0.05911055
C     -0.01850224     0.09290657     0.00955556
C      0.61713629    -0.52125541    -1.24377797
C      0.59732347    -2.05978574    -1.29968098
C     -0.82747366    -2.63304033    -1.33664241
C      1.41579565    -2.56073299    -2.51030315
C      1.66373757    -4.05033214    -2.46591902
O      1.39894214    -4.83032180    -3.34417220
H      1.18617136     1.91160449     0.05690755
H     -0.34486359     2.08929427    -0.80731719
H     -0.32980629     2.03352130     0.95990093
H      0.44318866    -0.34958511     0.90261898
H     -1.08268061    -0.16555102     0.05670862
H      0.11591097    -0.12420004    -2.13828921
H      1.66034957    -0.18267486    -1.30772779
H      1.09282334    -2.43173689    -0.38968344
H     -0.81843118    -3.72546391    -1.40759217
H     -1.39397220    -2.36582140    -0.44084362
H     -1.37507477    -2.25343228    -2.20748649
H      0.92501785    -2.31307932    -3.45718277
H      2.40174690    -2.07295654    -2.50112748
H      2.13488522    -4.40096495    -1.51548865
      21
Molecule       7180 -1951.85628067   CCCC(C)NC=O
C      0.16048043     1.39449488     0.03026637
C      0.01255446    -0.12914066    -0.00052674
C     -1.45016799    -0.58418594    -0.00590588
C     -1.64109136    -2.10986562    -0.02451612
C     -3.11450545    -2.50522256     0.12843058
N     -1.07768685    -2.69988114    -1.23819871
C     -0.08480578    -3.62854953    -1.24120838
O      0.47611162    -4.06634247    -0.25846341
H      1.21356656     1.69197271     0.03011230
H     -0.31603977     1.85756344    -0.84141246
H     -0.30567075     1.82203821     0.92510371
H      0.52070080    -0.53056354    -0.88497007
H      0.52250884    -0.56845215     0.86587605
H     -1.95901123    -0.18947070     0.88298785
H     -1.97259028    -0.14579204    -0.86972207
H     -1.06310265    -2.55385714     0.79136459
H     -3.52621738    -2.10845820     1.06147605
H     -3.71851958    -2.10785241    -0.69639251
H     -3.22515717    -3.59291154     0.13806623
H     -1.47652316    -2.43519571    -2.12638308
H      0.16745327    -3.95135295    -2.27175719
      20
Molecule       7181 -1884.13357625   CCCC(C)OC=O
C     -0.02024003     1.50782124     0.07098510
C      0.02034115    -0.02104360     0.00686208
C      0.73074315    -0.54280252    -1.24642786
C      0.78323058    -2.06594993    -1.34567344
C      1.42759613    -2.56536266    -2.63436582
O      1.55643202    -2.55281535    -0.22344735
C      1.10105066    -3.61831141     0.45545158
O      1.69935496    -4.11680071     1.36188871
H      0.99063784     1.92986339     0.08020153
H     -0.54674686     1.92947351    -0.79256768
H     -0.53221061     1.85292463     0.97423915
H      0.52688915    -0.41464485     0.89473990
H     -1.00417151    -0.41678323     0.03374626
H      0.22537550    -0.16578476    -2.14481881
H      1.75794205    -0.15786984    -1.28115410
H     -0.23594832    -2.47049352    -1.26008023
H      2.45623616    -2.20111778    -2.71244577
H      1.44937334    -3.65869701    -2.66257670
H      0.86632892    -2.21068511    -3.50415554
H      0.11640819    -3.97292184     0.09003984
      20
Molecule       7182 -1868.79285226   CCCC(O)CC=O
C      0.01452510     1.60076972     0.04189419
C      0.07364878     0.07132617     0.04105455
C      0.67633906    -0.50306980    -1.24537924
C      0.68338740    -2.03486419    -1.28641600
O     -0.62735678    -2.58065324    -1.14789756
C      1.36871174    -2.57605264    -2.55614489
C      1.49033376    -4.08574805    -2.55670035
O      2.48654382    -4.68576584    -2.87269390
H      1.01318696     2.03881374    -0.06572776
H     -0.59942165     1.97523043    -0.78510547
H     -0.41633133     1.98084616     0.97319485
H      0.66586131    -0.27494429     0.89821059
H     -0.92970398    -0.34543844     0.17940609
H      0.11655836    -0.13145628    -2.11837857
H      1.70486192    -0.14070960    -1.37113415
H      1.22315063    -2.40838048    -0.40642280
H     -1.17478203    -2.21059390    -1.85039193
H      0.75871711    -2.28805083    -3.42689389
H      2.36479820    -2.14530859    -2.69464610
H      0.57090141    -4.61919752    -2.23413872
      20
Molecule       7183 -1866.13597717   CCOC(C)CC=O
C     -0.09443558     1.51226823    -0.08658456
C     -0.01895916     0.01689350     0.17314500
O     -1.30295313    -0.53759495    -0.05402842
C     -1.38015982    -1.95485179     0.02509778
C     -1.39684372    -2.45522418     1.47167265
C     -2.65988614    -2.35061692    -0.72495288
C     -2.59862305    -2.02839971    -2.20230456
O     -2.96739093    -2.77178572    -3.07634135
H      0.88136164     1.97743603     0.08186232
H     -0.40068197     1.70897849    -1.11791580
H     -0.82214400     1.98095779     0.58186998
H      0.71829169    -0.45651949    -0.49625353
H      0.31349432    -0.17161941     1.20535878
H     -0.50896678    -2.39168028    -0.49332347
H     -1.46512367    -3.54712055     1.49927433
H     -0.48680711    -2.16570222     2.00423732
H     -2.25645137    -2.03898250     2.00639998
H     -2.88355450    -3.41392485    -0.60576664
H     -3.48813782    -1.77385763    -0.28937904
H     -2.17931766    -1.02595812    -2.43416197
      19
Molecule       7184 -1736.31430818   CN(CCO)CC=O
C      0.21442164     1.41588283    -0.01665017
N      0.12237396    -0.04105844     0.00597623
C      0.73642188    -0.63344209     1.20097753
C      1.22392183    -2.05300130     0.90354373
O      2.08682039    -2.06204382    -0.21229109
C     -1.24461875    -0.48590925    -0.22356201
C     -1.65680309    -0.30495055    -1.67659477
O     -2.77713559    -0.06989308    -2.04278258
H      1.26137043     1.72217829     0.05324495
H     -0.18762277     1.80085647    -0.95951084
H     -0.34568752     1.89385559     0.80649917
H      1.60806074    -0.02301616     1.45663961
H      0.05895122    -0.62431420     2.07269145
H      1.78229129    -2.43562537     1.76486469
H      0.36645059    -2.73222019     0.75394720
H      1.69026174    -1.43555163    -0.83418658
H     -1.30936000    -1.56404296    -0.02519368
H     -1.98808758     0.00850334     0.42484988
H     -0.81443664    -0.43709528    -2.39447207
      20
Molecule       7185 -1861.39263309   COCC(C)CC=O
C     -0.02908040     1.39923903    -0.04651640
O      0.00742910    -0.00698289    -0.00422433
C     -1.27450343    -0.59227169     0.02998583
C     -1.12238886    -2.11097473     0.12110997
C     -0.37264956    -2.52340693     1.39444820
C     -2.50422225    -2.78644574     0.02476116
C     -2.39992785    -4.28455276    -0.15278459
O     -2.97830049    -5.10591260     0.50979860
H      1.00433058     1.75316811    -0.07046100
H     -0.55187183     1.76776345    -0.94348050
H     -0.52993365     1.82223555     0.83874625
H     -1.84686306    -0.21598763     0.89721262
H     -1.84368976    -0.31969640    -0.87610357
H     -0.52784465    -2.42014972    -0.75017274
H     -0.94708365    -2.25098934     2.28787034
H     -0.20405109    -3.60440422     1.42854319
H      0.59470649    -2.02003120     1.44549124
H     -3.12084845    -2.58057122     0.90558438
H     -3.03588288    -2.40082775    -0.85847867
H     -1.72329408    -4.59441144    -0.98534935
      19
Molecule       7186 -1759.68840839   COCC(C)NC=O
C     -0.18941446     1.36080087    -0.22230543
O     -0.09804365    -0.03925654    -0.09334196
C      0.71333979    -0.64058449    -1.08492961
C      0.70096088    -2.14997496    -0.85240196
C      1.38925948    -2.54573258     0.46095095
N     -0.68111782    -2.61346893    -0.89904560
C     -1.05621086    -3.77722644    -1.48475628
O     -0.30804964    -4.55088305    -2.04773210
H      0.79619619     1.84145494    -0.12648081
H     -0.62157371     1.65309563    -1.19189990
H     -0.83826385     1.72224257     0.57895539
H      0.32151710    -0.40840407    -2.08822459
H      1.74473060    -0.25710573    -1.02679367
H      1.21383517    -2.63537182    -1.68750991
H      0.90066799    -2.06559455     1.31294843
H      1.34865962    -3.62958907     0.59251817
H      2.44070119    -2.23983151     0.45122848
H     -1.36786259    -2.04315508    -0.43015869
H     -2.14825649    -3.94835328    -1.39916338
      19
Molecule       7187 -1738.00670122   COCC(C)OC=N
C      0.18639950     0.69008609     0.69167828
O     -0.45639512     0.25929745    -0.49764389
C     -1.53207724    -0.62794151    -0.30600547
C     -1.12796935    -2.10095833    -0.17876696
C     -0.17360313    -2.55325206    -1.27903684
O     -0.51879461    -2.27538749     1.11393441
C     -0.63700068    -3.48080421     1.69834556
N     -0.02421400    -3.72947975     2.77374087
H      0.90853556     1.45494231     0.39528816
H     -0.53589127     1.13671321     1.39149268
H      0.70581392    -0.12633463     1.20408849
H     -2.12757839    -0.34554716     0.57546169
H     -2.17018395    -0.53423894    -1.19312312
H     -2.05377600    -2.69574991    -0.21059920
H      0.10858984    -3.60110433    -1.14308426
H     -0.64890074    -2.44984453    -2.25959352
H      0.72801959    -1.93781238    -1.26837755
H     -1.30848976    -4.16384869     1.15752185
H     -0.24775225    -4.67084074     3.08969968
      18
Molecule       7188 -1689.47449138   COCC(C)OC=O
C      0.94783418     1.39509899    -0.12962985
O      1.03031640    -0.00948131    -0.04153929
C     -0.07541015    -0.66319914    -0.61568208
C      0.11915630    -2.16705720    -0.42516201
C      0.15211313    -2.58787786     1.03598547
O     -0.99046320    -2.81266867    -1.07728835
C     -0.74060243    -3.64102570    -2.10749663
O     -1.60342701    -4.21046661    -2.70487323
H      0.90424453     1.73464680    -1.17592421
H      0.06181965     1.78350968     0.39570411
H      1.84597347     1.80400740     0.33856975
H     -1.01925365    -0.34959736    -0.13936524
H     -0.15774576    -0.43693000    -1.69154824
H      1.05325652    -2.45994751    -0.92296237
H      0.93953238    -2.03756379     1.55567086
H     -0.80649254    -2.36674363     1.51506698
H      0.34481868    -3.66012383     1.12793497
H      0.34082705    -3.73266292    -2.33134238
      18
Molecule       7189 -1675.26955953   COCC(O)CC=O
C     -0.39896547     1.21640598     0.69768459
O     -0.21865953    -0.17805903     0.79089831
C      1.04998185    -0.60409241     0.35323245
C      1.13128869    -2.12538462     0.49376823
O      2.34977853    -2.60767738    -0.05405403
C      0.93273898    -2.58427334     1.94247955
C      0.95399293    -4.09123195     2.05865038
O      1.63933728    -4.71109594     2.82953658
H     -0.30222126     1.57001115    -0.34031539
H     -1.40645190     1.44025208     1.05581906
H      0.32960766     1.76282870     1.31669948
H      1.22203110    -0.33465580    -0.70075964
H      1.85130082    -0.13059407     0.95042074
H      0.34374340    -2.56361877    -0.13106327
H      3.06563532    -2.37065569     0.54649632
H      1.70507970    -2.16786844     2.60042970
H     -0.04133138    -2.21444251     2.28765160
H      0.26012173    -4.61318685     1.35908566
      18
Molecule       7190 -1679.29252273   OCCC(O)CC=O
O     -0.11366498     1.47940070    -0.07175197
C      0.01826559     0.06618931    -0.08862824
C     -1.38132908    -0.52559375     0.02926141
C     -1.38598210    -2.05549330     0.05604146
O     -0.60056253    -2.57454695     1.12897215
C     -2.81683956    -2.62416776     0.09798867
C     -2.84795091    -4.13613472     0.00786712
O     -3.61506265    -4.75788945    -0.68264825
H      0.76676664     1.86351153    -0.11471989
H      0.48725227    -0.28177466    -1.02380613
H      0.64198354    -0.29432005     0.74138139
H     -1.85409683    -0.13996210     0.94368664
H     -1.99074964    -0.16922799    -0.80902582
H     -0.88437850    -2.42927687    -0.84622433
H     -0.95033417    -2.21120623     1.95114304
H     -3.27526083    -2.33519849     1.05682095
H     -3.44019704    -2.21285166    -0.70131585
H     -2.09219034    -4.64872874     0.64039479
      22
Molecule       7191 -1982.40093159   CC(CCO)CCO
C     -0.11630330     1.64833455     0.01200516
C     -0.01616470     0.11380897     0.00278631
C      0.68352795    -0.41216092    -1.26341810
C     -0.04073173    -0.11516198    -2.57165880
O      0.65825455    -0.79099296    -3.60845006
C      0.70747605    -0.42569751     1.24968858
C      0.00834083    -0.14283079     2.57462276
O      0.72686006    -0.82975331     3.59056234
H      0.88207281     2.10244612     0.00496739
H     -0.65831434     2.02494822    -0.86021957
H     -0.64160833     2.01547289     0.89837638
H     -1.03984105    -0.29159680     0.01035799
H      1.70083688    -0.00407383    -1.32459398
H      0.79190780    -1.50095097    -1.19233739
H     -1.08543467    -0.46373694    -2.50437904
H     -0.07067615     0.96797420    -2.76337374
H      0.23804997    -0.57254145    -4.44520891
H      0.81432843    -1.51365314     1.16485140
H      1.72582377    -0.01822509     1.29583378
H     -0.01776603     0.93817750     2.77852120
H     -1.03751179    -0.49070603     2.52352856
H      0.32271056    -0.62035542     4.43748271
      26
Molecule       7192 -2361.33193709   CCCC(C)CCC
C     -0.07912530     1.62659982    -0.10746845
C      0.01231377     0.10235352     0.01421178
C     -1.36443527    -0.56978050     0.08412357
C     -1.35236161    -2.11078778     0.10478316
C     -0.65644106    -2.66219145     1.35840698
C     -2.78910223    -2.64946446    -0.03982205
C     -2.91084461    -4.16479455    -0.24246259
C     -4.35532331    -4.61553376    -0.48080607
H      0.91375087     2.08486278    -0.15692151
H     -0.62714540     1.92051234    -1.00972677
H     -0.60332787     2.06112626     0.75119566
H      0.56774470    -0.30021205    -0.84378169
H      0.60157582    -0.15027639     0.90345465
H     -1.90182748    -0.20328765     0.97140208
H     -1.95547865    -0.23844320    -0.78089900
H     -0.78245441    -2.44875325    -0.77476128
H     -0.62025231    -3.75511793     1.35356152
H      0.37442322    -2.30623268     1.43863039
H     -1.18805999    -2.35053908     2.26630691
H     -3.37371525    -2.35400960     0.84408838
H     -3.26437493    -2.14706186    -0.89368787
H     -2.28828273    -4.46628472    -1.09582391
H     -2.51012710    -4.69587632     0.62885069
H     -4.41848125    -5.69891363    -0.62417086
H     -4.99628376    -4.35481190     0.36895624
H     -4.77885616    -4.13636760    -1.37063932
      24
Molecule       7193 -2171.91130127   CCCC(C)CCO
C     -0.08179293     1.61242355     0.13133203
C      0.00625626     0.08866922     0.00101872
C      0.77867334    -0.55978146     1.15621314
C      0.82229295    -2.10046732     1.14319717
C      1.57471829    -2.64450343    -0.08158298
C      1.42378955    -2.61330046     2.46402688
C      1.36297700    -4.12406617     2.65904584
O      1.81569367    -4.40317407     3.97758513
H      0.91545193     2.06647845     0.14360728
H     -0.63751674     2.05405097    -0.70191415
H     -0.58629770     1.90270320     1.05969659
H     -1.00684324    -0.33409435    -0.03857750
H      0.47765055    -0.16094846    -0.95679298
H      1.80800728    -0.17218847     1.16783144
H      0.32581829    -0.23366720     2.10241980
H     -0.21733665    -2.45896478     1.08795803
H      1.55713335    -3.73770859    -0.11694044
H      1.13641500    -2.28607449    -1.01704990
H      2.62546019    -2.32968352    -0.06318126
H      2.47010133    -2.29104033     2.54783700
H      0.89218296    -2.15618543     3.30736205
H      0.32742516    -4.47546096     2.51244994
H      1.98962188    -4.63782171     1.91468138
H      1.82509384    -5.35738369     4.09538014
      24
Molecule       7194 -2168.95133910   CCCC(C)COC
C     -0.07663016     1.59097283     0.07511996
C      0.02030216     0.06489007    -0.00937675
C      0.76314526    -0.54857372     1.18358438
C      0.81470424    -2.08648523     1.19310200
C      1.59829105    -2.67031300     0.00972621
C      1.39747006    -2.57570376     2.51999099
O      1.30765311    -3.98382288     2.58085461
C      1.85399678    -4.51869354     3.76016847
H      0.91815527     2.04992308     0.10117602
H     -0.61123914     2.00598853    -0.78510673
H     -0.60748279     1.90533920     0.98079520
H     -0.98913139    -0.36416178    -0.06445440
H      0.52047237    -0.21269075    -0.94450413
H      1.78862203    -0.15174288     1.21290068
H      0.27992617    -0.20373615     2.10864164
H     -0.21604271    -2.46550017     1.14544793
H      2.61653783    -2.26224690    -0.02146563
H      1.67309515    -3.75576096     0.10526709
H      1.11859130    -2.44410034    -0.94644714
H      2.45183017    -2.25645822     2.61302458
H      0.84909446    -2.12573199     3.36579465
H      2.92582119    -4.28248909     3.86004939
H      1.33837513    -4.14228245     4.65860252
H      1.73528089    -5.60431445     3.71567811
      24
Molecule       7195 -2174.50228786   CCCC(C)OCC
C      0.04558161     1.57388673     0.06410895
C      0.00562339     0.04482337     0.00492598
C      0.70553730    -0.52424408    -1.23274018
C      0.71907267    -2.05361689    -1.28305703
C      1.31942160    -2.58075303    -2.58980834
O      1.46042137    -2.49647538    -0.15036596
C      1.21480392    -3.82694798     0.25587888
C      1.98928931    -4.08508270     1.53855874
H      1.07755701     1.94182050     0.08803304
H     -0.44194271     2.02062346    -0.81012368
H     -0.46213361     1.95294535     0.95676443
H      0.47810568    -0.37817492     0.89722910
H     -1.03882510    -0.29560219     0.01733655
H      0.21957699    -0.14958289    -2.14288744
H      1.74526531    -0.17192857    -1.26468700
H     -0.31900763    -2.42035593    -1.19299849
H      1.33433485    -3.67411285    -2.61520871
H      0.73321521    -2.23758455    -3.44835492
H      2.34706693    -2.22174966    -2.70623189
H      0.13446344    -3.97911831     0.42032802
H      1.52489456    -4.54443655    -0.52050441
H      1.82244581    -5.10898966     1.88666797
H      3.06135720    -3.94516903     1.37286359
H      1.67244113    -3.39352954     2.32450496
      24
Molecule       7196 -2177.58335936   CCCC(O)CCC
C     -0.10210694     1.59511100     0.01406340
C     -0.03559348     0.06594902     0.00269435
C      0.73236869    -0.49434778    -1.19881766
C      0.75211767    -2.02686990    -1.25672985
O     -0.57275239    -2.56416012    -1.28279565
C      1.59335441    -2.55795411    -2.42405158
C      1.69674358    -4.08607814    -2.46249517
C      2.48491061    -4.60548557    -3.66744223
H      0.89987106     2.03824934     0.04417395
H     -0.60261850     1.97753196    -0.88291888
H     -0.65436739     1.96385879     0.88417913
H      0.43924377    -0.28809574     0.92741603
H     -1.04607348    -0.35625949     0.00202349
H      0.28918890    -0.11270489    -2.13211527
H      1.76713085    -0.12645175    -1.18491096
H      1.17304309    -2.40943471    -0.31660367
H     -0.99152062    -2.25655788    -2.09518107
H      1.15695424    -2.19258816    -3.36700800
H      2.59773498    -2.11723979    -2.36692257
H      2.16990476    -4.43602139    -1.53535650
H      0.68571416    -4.50696948    -2.46234859
H      2.54255601    -5.69852733    -3.66522650
H      2.01644313    -4.29995701    -4.61005838
H      3.51037058    -4.21862783    -3.67078834
      22
Molecule       7197 -1988.30956075   CCCC(O)CCO
C     -0.00242376     1.58442580     0.07466037
C      0.00128099     0.05438550     0.03231091
C     -1.40575582    -0.54851709    -0.03014316
C     -1.41844968    -2.08167421    -0.00948578
O     -0.76442734    -2.59550644     1.15463386
C     -2.83304137    -2.65207336    -0.15137446
C     -2.86398902    -4.17420306    -0.20078293
O     -4.22271009    -4.57708473    -0.30726339
H      1.01549822     1.98441363     0.11742646
H     -0.48874775     2.00725387    -0.81179932
H     -0.54209163     1.95605790     0.95322634
H      0.57616546    -0.28785660    -0.83850663
H      0.51763706    -0.34653839     0.91097532
H     -2.00507008    -0.18087307     0.81735117
H     -1.92117644    -0.20211381    -0.93576748
H     -0.80089628    -2.44889263    -0.84079673
H     -1.26498230    -2.29427206     1.92195290
H     -3.45325769    -2.31365074     0.69046423
H     -3.30134249    -2.25671956    -1.06052449
H     -2.27482814    -4.52717172    -1.06363512
H     -2.38988988    -4.57941911     0.70376515
H     -4.25101403    -5.53795828    -0.28931482
      22
Molecule       7198 -1983.23802922   CCCC(O)COC
C      0.63993552     1.27323849     0.20588849
C      0.04588483    -0.11203797    -0.06050824
C      0.73645252    -0.84840085    -1.21279978
C      0.10693492    -2.20489081    -1.53455586
O     -1.25625599    -2.09280545    -1.93519105
C      0.88705983    -2.97815201    -2.60088842
O      2.19068983    -3.23034689    -2.12832566
C      2.98141146    -3.94694469    -3.04563228
H      1.70506620     1.20789424     0.45508667
H      0.54825913     1.92051574    -0.67390630
H      0.13330104     1.77171180     1.03828810
H      0.11861610    -0.72398452     0.84819168
H     -1.02361310    -0.02635679    -0.28272161
H      0.70806948    -0.22630071    -2.12241261
H      1.79665901    -1.00786776    -0.98678544
H      0.08456579    -2.81713142    -0.62481778
H     -1.29166892    -1.47936186    -2.67793188
H      0.35631432    -3.91786314    -2.82192446
H      0.92001261    -2.39105891    -3.53854195
H      2.54522905    -4.93110318    -3.27879976
H      3.10904192    -3.39712966    -3.99184193
H      3.96270083    -4.09486266    -2.58817874
      22
Molecule       7199 -1985.39791681   CCOC(C)CCO
C     -0.07061461     1.50627657    -0.07933395
C     -0.02179998     0.00543333     0.15768171
O     -1.31262233    -0.52232743    -0.07499961
C     -1.41693726    -1.94157494    -0.00615353
C     -1.44668305    -2.43977129     1.44163371
C     -2.68506951    -2.32449889    -0.77109391
C     -2.63079550    -1.95796005    -2.25507505
O     -3.80223927    -2.34863364    -2.95812517
H      0.91434192     1.95198756     0.08929623
H     -0.38025925     1.72355244    -1.10560967
H     -0.78583409     1.97811644     0.60049144
H      0.70786346    -0.46905292    -0.52012037
H      0.31279048    -0.20223468     1.18617205
H     -0.54497674    -2.38667789    -0.51783613
H     -1.52563143    -3.53112108     1.46998530
H     -0.53885574    -2.15903394     1.98303177
H     -2.30625771    -2.01589642     1.97057132
H     -2.85920753    -3.40194584    -0.67520847
H     -3.53765184    -1.81592607    -0.29993351
H     -2.43240320    -0.88334825    -2.36151871
H     -1.80588184    -2.49228169    -2.74073064
H     -4.53413165    -1.82518012    -2.61673776
      22
Molecule       7200 -1980.04400602   CCOC(C)COC
C     -0.67312512     1.24602334    -0.23233918
C     -0.03566654    -0.13157709    -0.15151956
O      0.59148509    -0.25571827     1.10941175
C      1.11167032    -1.54295749     1.40374020
C      2.40661049    -1.84960098     0.65085990
C      1.31418477    -1.55163682     2.91824298
O      1.72696126    -2.84174465     3.30935681
C      1.95786220    -2.94750523     4.69282105
H      0.08544397     2.02586484    -0.11915577
H     -1.16859599     1.38161160    -1.19847172
H     -1.41459930     1.37309436     0.56156194
H     -0.79941679    -0.91852880    -0.27194851
H      0.69069063    -0.26010120    -0.96908242
H      0.35902465    -2.31146481     1.16038323
H      3.14084005    -1.05682903     0.82975432
H      2.81992404    -2.79664728     1.00605117
H      2.24073103    -1.92997479    -0.42694095
H      2.06809726    -0.79486038     3.19426795
H      0.36928958    -1.27148208     3.40981671
H      2.26809680    -3.97539915     4.89647328
H      2.75279143    -2.26250941     5.02831535
H      1.04982541    -2.72778731     5.27657552
      22
Molecule       7201 -1979.56835384   COCC(C)CCO
C     -0.06169123     1.39200418    -0.00547835
O     -0.00463879    -0.01259315     0.00042720
C     -1.28073322    -0.61662090     0.01821441
C     -1.11907101    -2.13702104     0.06483625
C     -0.36646144    -2.56394478     1.33338002
C     -2.49690204    -2.80340144    -0.07570646
C     -2.45142264    -4.31919257    -0.22609308
O     -3.78012950    -4.76443591    -0.46242091
H      0.96615921     1.76316603    -0.02224887
H     -0.59228492     1.77703037    -0.89131939
H     -0.56715096     1.78593304     0.89103206
H     -1.85605840    -0.26849043     0.89547643
H     -1.85183003    -0.32231769    -0.87917624
H     -0.50912284    -2.41189725    -0.80735318
H     -0.10997256    -3.62703755     1.31704097
H      0.55889265    -1.99233376     1.43200208
H     -0.97585306    -2.38069744     2.22716647
H     -3.12424561    -2.55817707     0.79124297
H     -3.01403769    -2.40319268    -0.95666631
H     -1.78653238    -4.58783356    -1.06418963
H     -2.03736196    -4.78477958     0.68085175
H     -3.76842691    -5.72399375    -0.52218841
      22
Molecule       7202 -1975.71481820   COCC(C)COC
C     -0.02260422     1.37259971     0.01795259
O     -0.00090968    -0.03311201     0.01471773
C     -1.29134162    -0.60382835     0.01370030
C     -1.15885384    -2.12610251     0.04551748
C     -0.44604652    -2.60865961     1.31347715
C     -2.53609131    -2.76999066    -0.11089481
O     -2.37663502    -4.16746651    -0.22298089
C     -3.59924290    -4.85163906    -0.33975439
H      1.01451398     1.71710313     0.01686666
H     -0.53176417     1.77683868    -0.87193479
H     -0.52909259     1.77299819     0.91099442
H     -1.86488124    -0.25055000     0.89023752
H     -1.84661176    -0.28320563    -0.88550831
H     -0.56238728    -2.41861935    -0.82811441
H     -1.01761808    -2.33163830     2.20848392
H     -0.34183472    -3.69560058     1.30342173
H      0.54386176    -2.15445041     1.39203644
H     -3.17350119    -2.52783072     0.75923943
H     -3.04810940    -2.37413504    -1.00579308
H     -3.37258987    -5.91755701    -0.42187431
H     -4.24416034    -4.69219953     0.53946894
H     -4.16060912    -4.53819930    -1.23483945
      20
Molecule       7203 -1793.82053094   COCC(O)CCO
C     -0.37058031     1.19040873     0.72199309
O     -0.21525836    -0.20384214     0.83669990
C      1.04047193    -0.65927031     0.38999463
C      1.11056372    -2.17903690     0.55907251
O      2.30309341    -2.67140999    -0.04754821
C      0.97640103    -2.60916312     2.01924813
C      0.91163890    -4.12089662     2.19188546
O      0.84597176    -4.39574783     3.58443598
H     -0.27855315     1.52639030    -0.32287427
H     -1.36966987     1.44013961     1.08706201
H      0.37468459     1.73488137     1.32340506
H      1.19951628    -0.41118285    -0.67152020
H      1.85604890    -0.18177708     0.96566398
H      0.29420590    -2.61779282    -0.02750626
H      3.04654981    -2.37749795     0.49125588
H      1.83151492    -2.22343688     2.59352396
H      0.07926524    -2.14994282     2.44504705
H      0.02607798    -4.51342971     1.66527985
H      1.79632589    -4.58297175     1.73048871
H      0.82814868    -5.35016687     3.69939792
      20
Molecule       7204 -1791.00489595   COCC(O)COC
C      0.39275258     1.02345752     0.24364516
O     -0.13185486    -0.21562275    -0.17227133
C      0.76286625    -0.96427769    -0.97651366
C      0.00211304    -2.20589005    -1.42887946
O     -1.19270538    -1.83658278    -2.09433806
C      0.80689992    -3.05326549    -2.40567399
O      1.96321911    -3.51769774    -1.74538912
C      2.77432511    -4.32661968    -2.56256405
H      1.29870983     0.89454613     0.85520960
H      0.64536446     1.66684387    -0.61356300
H     -0.37273049     1.51876276     0.84597799
H      1.06911778    -0.37305798    -1.85613323
H      1.66492138    -1.24495399    -0.41520933
H     -0.21815897    -2.81474590    -0.53728861
H     -1.57069429    -1.12204649    -1.56737430
H      0.18106447    -3.89096644    -2.75217504
H      1.06981355    -2.45133179    -3.29190225
H      2.23689064    -5.22323767    -2.90940519
H      3.13562872    -3.78087365    -3.44867678
H      3.63415580    -4.63905664    -1.96495117
      20
Molecule       7205 -1798.95355840   OCCC(O)CCO
O     -0.10000046     1.46182719     0.03853029
C      0.01877512     0.04600645     0.04237947
C     -1.38623073    -0.53752280    -0.03430966
C     -1.40348350    -2.06874150    -0.01148580
O     -0.75538045    -2.58235664     1.15690210
C     -2.82041576    -2.63086686    -0.15900504
C     -2.85805955    -4.15293937    -0.20699783
O     -4.21796913    -4.54868016    -0.31975384
H      0.78052109     1.83553727     0.13563204
H      0.61220173    -0.30682541    -0.81765647
H      0.51720278    -0.31742635     0.95169457
H     -1.97687121    -0.14976705     0.80727132
H     -1.87332138    -0.17694094    -0.94778891
H     -0.78513030    -2.44310293    -0.83905359
H     -1.26018375    -2.28112522     1.92153928
H     -3.44218182    -2.28772222     0.67951364
H     -3.28160150    -2.23340331    -1.07063107
H     -2.26624109    -4.50964466    -1.06655251
H     -2.39042461    -4.55974616     0.70029308
H     -4.25183235    -5.50936592    -0.30126323
      14
Molecule       7206 -1479.72568630   CC#CC(=O)C(C)=O
C      0.02546491     1.46006448    -0.00025024
C      0.03404626     0.01040880     0.05535091
C      0.04205296    -1.19598020     0.10131766
C      0.03365974    -2.63225133     0.16069235
O     -0.94421027    -3.29592189     0.44019625
C      1.38068379    -3.32903770    -0.16017481
C      1.35715557    -4.83551006    -0.09424261
O      2.35228907    -2.66994249    -0.43775022
H      1.01166321     1.85498631    -0.26367262
H     -0.69613904     1.81329706    -0.74496875
H     -0.26635631     1.88183351     0.96774093
H      0.60908951    -5.22992507    -0.78917960
H      2.34556642    -5.22750311    -0.33430172
H      1.04672945    -5.16269256     0.90309533
      13
Molecule       7208 -1377.27409783   CC#CC(=O)C(N)=O
C      0.01461628     1.45163894     0.00960978
C      0.02702846     0.00129486     0.00185961
C      0.04445824    -1.20567815    -0.00470748
C      0.03508440    -2.63951833    -0.01218184
O     -0.97723949    -3.31343287    -0.00510469
C      1.42912726    -3.31298122    -0.03038104
N      1.32640179    -4.66006314    -0.03643046
O      2.45714315    -2.66796784    -0.03776098
H      1.03064313     1.85846647     0.00482436
H     -0.51477031     1.83747988    -0.86844982
H     -0.50291522     1.82831204     0.89863796
H      0.41012260    -5.07822643    -0.02900951
H      2.15681970    -5.22675172    -0.04813448
      18
Molecule       7209 -1785.26820439   CC#CC(=O)C(C)C
C      0.07209349     1.41603915     0.22016593
C      0.04728159    -0.02777740     0.05957779
C      0.00741353    -1.22701429    -0.07426541
C     -0.04073581    -2.66681905    -0.25713534
O     -1.08446979    -3.23928534    -0.49417089
C      1.29719038    -3.39576005    -0.12918542
C      1.81391612    -3.28937756     1.31986793
C      1.18186756    -4.84740805    -0.59586774
H      1.08542514     1.81586460     0.11008714
H     -0.57030629     1.90369687    -0.52077196
H     -0.29484226     1.69888724     1.21305360
H      2.00498554    -2.85363208    -0.77207178
H      2.80490278    -3.74576521     1.40080289
H      1.88956052    -2.24777227     1.64315360
H      1.14304936    -3.81405876     2.00845145
H      0.83143282    -4.90619899    -1.62949968
H      2.15385095    -5.34563387    -0.52951713
H      0.46721816    -5.39730025     0.02246993
      16
Molecule       7210 -1601.58802519   CC#CC(=O)C(C)O
C      0.00779041     1.35426746     0.11107839
C      0.03333921    -0.09349395     0.00404649
C      0.03647879    -1.29748218    -0.08544889
C      0.06345863    -2.73107329    -0.20422001
O     -0.92520485    -3.38990791    -0.47386203
C      1.40817529    -3.43421385     0.00408269
C      1.97703788    -3.16714831     1.40443644
O      1.25115005    -4.80871142    -0.21601940
H      1.00920190     1.78148225    -0.00327514
H     -0.64281281     1.79185594    -0.65327558
H     -0.37851129     1.65807972     1.09026984
H      2.10073060    -3.00550709    -0.74140521
H      2.15582567    -2.10035594     1.56351921
H      1.28674030    -3.53285858     2.17035475
H      2.92298221    -3.70342295     1.51135625
H      0.31256714    -4.92739965    -0.43687268
      17
Molecule       7211 -1672.45266952   CC#CC(=O)N(C)C
C     -0.08680587     1.50162175     0.07376056
C      0.01647713     0.05266807     0.01705700
C      0.09885525    -1.14956854    -0.03008483
C      0.03135999    -2.60212921    -0.09166565
O     -1.04888944    -3.17069114    -0.14495149
N      1.23119677    -3.26795494    -0.08577909
C      1.22860719    -4.71770899    -0.14550978
C      2.52638408    -2.62446918    -0.02352160
H      0.42679592     1.96625605    -0.77497403
H     -1.13304448     1.82411614     0.05175189
H      0.36693444     1.89275456     0.99091312
H      1.76806209    -5.06821248    -1.03465823
H      1.71899555    -5.14123662     0.74026067
H      0.19537105    -5.05825010    -0.18809101
H      2.40241423    -1.54308009     0.01761434
H      3.07976084    -2.95058325     0.86709173
H      3.12872582    -2.87752219    -0.90608657
      18
Molecule       7212 -1785.16090027   CC#CC(C)C(C)=O
C      0.77695393     1.07898667     0.68874655
C      0.34008997    -0.27234833     0.36678254
C     -0.01808698    -1.39284099     0.10659325
C     -0.46686013    -2.74508339    -0.20743663
C     -1.83117026    -2.74472084    -0.94375752
C      0.53298406    -3.56694868    -1.05552388
C      1.44273031    -2.82034616    -2.00703169
O      0.53519336    -4.77120508    -0.96380382
H      1.20251852     1.12982210     1.69698426
H      1.54404257     1.42706261    -0.01194009
H     -0.05679175     1.78837202     0.64472296
H     -0.58956458    -3.31831565     0.71881732
H     -2.58469884    -2.23943845    -0.33510503
H     -1.76041795    -2.21799997    -1.89997855
H     -2.15145435    -3.77314142    -1.12807861
H      2.17635460    -2.24454280    -1.43329401
H      1.95455569    -3.52989588    -2.65775606
H      0.87757079    -2.09408194    -2.60034558
      17
Molecule       7213 -1682.23805218   CC#CC(C)C(N)=O
C      0.68756969     1.16821302     0.52394242
C      0.29488320    -0.20100337     0.21784892
C     -0.04305119    -1.33349172    -0.02149813
C     -0.47057039    -2.69882259    -0.31725332
C     -1.94673470    -2.76805356    -0.76250794
C      0.41163724    -3.44517216    -1.35217800
N      1.53633789    -2.79985017    -1.74727033
O      0.09698022    -4.55142173    -1.74606765
H      1.62669749     1.19908083     1.08723513
H      0.82660314     1.75889104    -0.38819679
H     -0.07626986     1.67007801     1.12797346
H     -0.37124392    -3.30042834     0.59717042
H     -2.19553806    -3.80228639    -1.00519149
H     -2.60225104    -2.40845267     0.03396864
H     -2.11093153    -2.14879607    -1.64881541
H      1.73650813    -1.86718595    -1.42830080
H      2.13565974    -3.24777536    -2.42001700
      16
Molecule       7214 -1558.58291875   CC#CC(N)C(N)=O
C      0.25059980     1.45096091     0.15765059
C      0.14608630    -0.00038163     0.09690210
C      0.04119424    -1.20048050     0.06527383
C     -0.08086014    -2.65470517     0.00315250
N     -1.47994204    -3.08739664     0.04062262
C      0.69222294    -3.28336372    -1.19968323
N      1.82359369    -2.63835534    -1.57608820
O      0.31069592    -4.32896409    -1.68890471
H      1.12003659     1.76242166     0.74674275
H      0.34862755     1.89005344    -0.84115579
H     -0.63860717     1.88650213     0.62598276
H      0.41778174    -3.07844719     0.88982624
H     -2.00016445    -2.54513275    -0.64484809
H     -1.48637425    -4.04473084    -0.31123371
H      2.00099010    -1.70099849    -1.25573672
H      2.34211743    -2.99932238    -2.36044124
      16
Molecule       7216 -1599.59317258   CC#CC(O)C(C)=O
C      0.14036197     1.43674162     0.09722074
C      0.08155108    -0.01707142     0.06308453
C      0.01949145    -1.21977227     0.04606739
C     -0.07141522    -2.68476169     0.01138621
O     -1.39354637    -3.15168677     0.04235739
C      0.63613410    -3.21070684    -1.26505359
C      2.11463338    -2.96332417    -1.41161546
O     -0.02861561    -3.80739311    -2.08085776
H      0.89877327     1.78767982     0.80542866
H      0.38390071     1.85131353    -0.88702327
H     -0.82231636     1.85822368     0.40616594
H      0.47680865    -3.09347706     0.87665258
H     -1.53818115    -3.53751426    -0.83843721
H      2.33362956    -1.89913034    -1.28980858
H      2.65421832    -3.49541895    -0.61935687
H      2.45800121    -3.31558484    -2.38466968
      15
Molecule       7217 -1495.22328766   CC#CC(O)C(N)=O
C      0.12108808     1.47565572     0.03963930
C      0.06915302     0.02097138     0.02056140
C      0.00059745    -1.18170747     0.01148622
C     -0.06100247    -2.64497547     0.01101396
O     -1.37745472    -3.12804975     0.04286949
C      0.65569501    -3.25435547    -1.22606991
N      1.87753620    -2.75286166    -1.51359538
O      0.12405165    -4.17104411    -1.82632794
H      0.85528384     1.83952783     0.76657087
H      0.38969008     1.88183272    -0.94157925
H     -0.85312266     1.89336558     0.31569076
H      0.49942765    -3.01360786     0.88957231
H     -1.39718160    -3.80468617    -0.65753143
H      2.15424928    -1.86800599    -1.12042443
H      2.34297068    -3.08002336    -2.34502240
      22
Molecule       7218 -2086.16903493   CC#CC(C)C(C)C
C     -0.05596444     1.49757944     0.02423180
C     -0.00880132     0.04166969     0.00659722
C      0.03715692    -1.16244789     0.00066012
C      0.04758962    -2.62751604    -0.01942280
C     -1.39535435    -3.15618049     0.12820570
C      0.77416385    -3.17167197    -1.28506347
C      2.21352231    -2.64641649    -1.36558919
C      0.76698591    -4.70591447    -1.33881072
H      0.73562153     1.91568905     0.65625496
H      0.07113665     1.91389002    -0.98140653
H     -1.01410336     1.86143907     0.41210626
H      0.62174348    -2.97542122     0.85345472
H     -1.98785726    -2.91363613    -0.76002674
H     -1.41074644    -4.23957065     0.26991623
H     -1.88188074    -2.69416384     0.99100420
H      0.22218601    -2.79283076    -2.15632822
H      2.81078903    -3.01693700    -0.52317834
H      2.69883858    -2.98335242    -2.28730718
H      2.24116301    -1.55449385    -1.34186639
H      1.23069924    -5.13270195    -0.44073516
H     -0.24148224    -5.11835869    -1.42478795
H      1.34030205    -5.05835876    -2.20232590
      20
Molecule       7219 -1899.41845190   CC#CC(C)C(C)O
C      0.06763687     1.49707112     0.06366679
C      0.03279304     0.04178240     0.02580198
C      0.00821999    -1.16163817    -0.00988143
C     -0.02868155    -2.62283850    -0.06044691
C     -1.47051933    -3.13831571     0.12508253
C      0.63711637    -3.14350611    -1.37062140
C      0.92953154    -4.64515622    -1.33653926
O     -0.10956766    -2.78639653    -2.52478767
H      0.86268033     1.86188612     0.72374846
H      0.24711353     1.91597505    -0.93279553
H     -0.87944300     1.90983517     0.42906856
H      0.57943493    -3.01003938     0.76991155
H     -1.50647893    -4.23166479     0.15313635
H     -1.88896210    -2.76347905     1.06201937
H     -2.11277812    -2.78180336    -0.68580148
H      1.58450557    -2.60524170    -1.48060319
H      0.00916100    -5.23515932    -1.25520787
H      1.43684772    -4.94190313    -2.25833277
H      1.57040575    -4.90748289    -0.48853784
H     -0.89837409    -3.33817532    -2.54938656
      20
Molecule       7220 -1900.00015317   CC#CC(O)C(C)C
C     -0.08817094     1.49494077     0.02984130
C     -0.01594620     0.04082346     0.01272837
C      0.05114334    -1.16244260     0.01789577
C      0.06956904    -2.62791132    -0.01747071
O     -1.25312554    -3.15403386     0.11325932
C      0.78751505    -3.17848488    -1.27706941
C      2.23164253    -2.67089078    -1.36316306
C      0.73109505    -4.71035343    -1.29341307
H      0.76868233     1.92599187     0.55924263
H     -0.09400478     1.90908079    -0.98435229
H     -0.99642312     1.84032125     0.53584028
H      0.60357337    -3.00509084     0.86564633
H     -1.81397304    -2.66334283    -0.49752179
H      0.23255380    -2.79666698    -2.14629485
H      2.81753280    -3.01454143    -0.50182942
H      2.72023610    -3.05141821    -2.26564384
H      2.27425017    -1.57901850    -1.38500949
H     -0.29702483    -5.06628159    -1.20426108
H      1.16056291    -5.10304279    -2.22045893
H      1.30548286    -5.12906828    -0.45793852
      18
Molecule       7221 -1714.99969405   CC#CC(O)C(C)O
C      0.02812286     1.49043564     0.10861102
C     -0.00066264     0.03892478     0.00649256
C     -0.01014421    -1.16162178    -0.09161632
C     -0.06375752    -2.61844667    -0.18162061
O     -1.39638614    -3.07793324    -0.46210967
C      0.81450494    -3.18208040    -1.32488139
C      0.92701299    -4.70676660    -1.23914841
O      0.29621941    -2.76421893    -2.57222163
H      0.93420020     1.89810967    -0.35258824
H     -0.83144924     1.93894861    -0.40128695
H      0.00688185     1.82077429     1.15283389
H      0.27955472    -3.05168878     0.77073433
H     -2.00905515    -2.45133083    -0.06579270
H      1.80961317    -2.73281966    -1.23674197
H     -0.06513681    -5.16713633    -1.26052486
H      1.50186533    -5.07859055    -2.09088308
H      1.43055810    -5.01663683    -0.31674692
H     -0.65834528    -2.90196313    -2.51067625
      14
Molecule       7222 -1473.33512987   CC(=O)C(=O)CC#C
C      0.24318007     1.48408787     0.07073504
C      0.15938704    -0.01992878     0.03543764
O      0.08375936    -0.72597770     1.01380488
C      0.17414883    -0.66726509    -1.37305370
O      0.24906170     0.02205266    -2.35757113
C      0.08793451    -2.19313623    -1.37591819
C      0.10277706    -2.78506112    -2.70056415
C      0.11511014    -3.27385627    -3.79691071
H      1.15690053     1.81981374    -0.42999586
H     -0.58816590     1.91853414    -0.49357813
H      0.22505818     1.82965587     1.10430880
H      0.91108232    -2.57047183    -0.75480468
H     -0.81539889    -2.47282219    -0.81779793
H      0.12594029    -3.70742325    -4.76612245
      13
Molecule       7223 -1390.01191254   CC(=O)C(=O)CC#N
C      0.02917388     1.50441782     0.00929375
C      0.03625246    -0.00000311     0.00128129
O      1.02836734    -0.68996317    -0.01201290
C     -1.35183023    -0.68699585     0.01113901
O     -2.36706607    -0.04336288     0.02440873
C     -1.29514670    -2.21768509     0.00259522
C     -2.61094902    -2.84001044     0.01167442
N     -3.64786868    -3.34724415     0.01873144
H      1.05303134     1.87762574     0.00151383
H     -0.52279814     1.88026777    -0.85831623
H     -0.50618767     1.87106390     0.89112844
H     -0.72110668    -2.54154540    -0.87327306
H     -0.70489015    -2.55058310     0.86419055
      13
Molecule       7226 -1371.38178391   NC(=O)C(=O)CC#C
N      0.02000791     1.31511939     0.00769112
C      0.07782702    -0.03272233     0.00012160
O      1.08650023    -0.71249324    -0.01312904
C     -1.33066966    -0.67613873     0.01024443
O     -2.32203779     0.00969470     0.02290075
C     -1.31516709    -2.19896009     0.00288557
C     -2.63125450    -2.80990250     0.01188946
C     -3.71951209    -3.31643725     0.01931563
H      0.86786609     1.85614109     0.00265302
H     -0.88205540     1.76336665     0.01901260
H     -0.72444441    -2.51310112    -0.86783536
H     -0.70890210    -2.52122312     0.85985798
H     -4.68132049    -3.76627047     0.02585017
      12
Molecule       7227 -1288.09872719   NC(=O)C(=O)CC#N
N      0.01028791     1.31728686     0.00759554
C      0.06972266    -0.02868029     0.00050658
O      1.07403654    -0.71443313    -0.01244118
C     -1.33311625    -0.67774520     0.01079407
O     -2.33753829    -0.01500317     0.02402865
C     -1.29607341    -2.20354121     0.00262609
C     -2.61779380    -2.81335666     0.01189007
N     -3.65919377    -3.31120451     0.01909069
H      0.85837865     1.85863419     0.00245809
H     -0.88991942     1.76954525     0.01872922
H     -0.72160617    -2.52999650    -0.87205282
H     -0.70542370    -2.53883112     0.86308004
      15
Molecule       7228 -1466.88056747   CC(=O)C(=N)NC=N
C     -0.10743619     1.68475611     0.08482502
C     -0.06372090     0.18327548     0.00309735
O      0.96731225    -0.45768637    -0.03651123
C     -1.39696923    -0.54852637    -0.03060875
N     -2.48364076     0.11288925     0.01045566
N     -1.20773531    -1.92366791    -0.10662469
C     -2.17500455    -2.89580353    -0.15457390
N     -3.42400608    -2.63683165    -0.13471521
H      0.90930272     2.07736718     0.10566299
H     -0.66067882     2.08862674    -0.76783133
H     -0.66090499     1.99440123     0.97576811
H     -3.28525713    -0.52275170    -0.02071013
H     -0.23226485    -2.19230674    -0.12532923
H     -1.74055503    -3.90037285    -0.21099813
H     -3.96795392    -3.49469245    -0.17856335
      14
Molecule       7229 -1413.95704637   CC(=O)C(=N)NC=O
C     -0.11628772     1.59190867     0.05843732
C     -0.07525701     0.09011823     0.00197179
O      0.95084923    -0.55818351    -0.02044817
C     -1.40966879    -0.64128971    -0.02752716
N     -2.49729176     0.01514473    -0.00544556
N     -1.22514083    -2.02553412    -0.07810450
C     -2.21178343    -2.97528839    -0.11492747
O     -3.40140142    -2.74674248    -0.10863471
H      0.90111026     1.98284537     0.06853356
H     -0.67318048     1.98333251    -0.79762470
H     -0.66368266     1.91690359     0.94796058
H     -3.29958932    -0.61816395    -0.03020955
H     -0.25136642    -2.30751064    -0.08683508
H     -1.79542636    -3.99890708    -0.15189576
      13
Molecule       7230 -1336.96790961   CC(=O)C(=N)OC=O
C      0.16689499     1.17371225     0.18827803
C     -0.27071981    -0.26657181     0.18599195
O      0.49218316    -1.20499653     0.19302788
C     -1.77381378    -0.52185999     0.18460282
N     -2.58286722     0.44813530     0.18690432
O     -2.17449858    -1.82623691     0.29995568
C     -1.56274367    -2.84074782    -0.41511397
O     -1.75181749    -3.97647492    -0.12812620
H      1.25580359     1.21726275     0.16631526
H     -0.25914976     1.69949121    -0.67082891
H     -0.21857010     1.68017733     1.07802494
H     -3.55072732     0.11852424     0.21266421
H     -0.98141149    -2.47624944    -1.27021214
      14
Molecule       7231 -1407.31611366   CC(=O)C(=O)NC=N
C      0.13133175     1.48994447     0.00791186
C      0.01800726    -0.00805045     0.00149318
O      0.95992872    -0.76948791    -0.01181581
C     -1.43085938    -0.56463284     0.01281677
O     -2.38903394     0.17046384     0.02578682
N     -1.41793252    -1.94007562     0.00499100
C     -2.48417727    -2.83405908     0.01032740
N     -3.70049896    -2.48116514     0.02419087
H      1.18055520     1.78437068    -0.00170519
H     -0.39533228     1.90407915    -0.85768177
H     -0.37665211     1.89505566     0.88882336
H     -0.48028405    -2.32255498    -0.00617854
H     -2.11714718    -3.86789592     0.00087101
H     -4.29758219    -3.30683459     0.02531748
      13
Molecule       7232 -1354.45910855   CC(=O)C(=O)NC=O
C      0.02371407     1.49664055     0.11242265
C     -0.00459778    -0.00151032     0.01884964
O     -0.06532140    -0.75415747     0.96488191
C      0.05001783    -0.58136384    -1.42049894
O      0.11094940     0.12933784    -2.39193099
N      0.01861590    -1.96475624    -1.39548608
C      0.04861299    -2.84436181    -2.47533584
O      0.10866716    -2.53737414    -3.63266511
H      0.92934659     1.88032061    -0.36822733
H     -0.81576855     1.91826648    -0.44965637
H     -0.01832315     1.80527795     1.15665069
H     -0.03365163    -2.35132686    -0.45929779
H      0.00879641    -3.89228031    -2.11788037
      13
Molecule       7233 -1333.19532269   CC(=O)C(=O)OC=N
C      0.75070175     1.11421056     0.19077935
C      0.02797731    -0.20158062     0.05840295
O     -0.66591995    -0.69802627     0.90611423
C      0.25402609    -0.91048285    -1.30073807
O      0.94249231    -0.46226035    -2.16898653
O     -0.47673141    -2.05990538    -1.35856448
C     -0.26061117    -3.01325069    -2.32777872
N      0.88637102    -3.33213567    -2.72169165
H      0.44505095     1.79435311    -0.61060136
H      0.53662955     1.55133396     1.16592087
H      1.82797005     0.96274002     0.06764976
H     -1.22267813    -3.44474789    -2.61408769
H      0.82904643    -4.08364215    -3.40762292
      14
Molecule       7239 -1365.25666399   NC(=O)C(=N)NC=N
N     -0.11842747     1.49006337     0.08519780
C     -0.02152069     0.15220536     0.00802645
O      1.01721221    -0.49188207    -0.03364098
C     -1.37738269    -0.54777569    -0.02643296
N     -2.45054429     0.13370169     0.01774429
N     -1.20018028    -1.91849918    -0.10642199
C     -2.17696384    -2.88102118    -0.15734279
N     -3.42269655    -2.60693147    -0.13594871
H      0.71280408     2.05415709     0.11451117
H     -1.04141554     1.89679026     0.11304827
H     -3.26861884    -0.47845970    -0.01396124
H     -0.22258881    -2.18525599    -0.12600824
H     -1.75339014    -3.88975105    -0.21729949
H     -3.97685615    -3.45817281    -0.18239904
      13
Molecule       7240 -1312.25721423   NC(=O)C(=N)NC=O
N     -0.12780650     1.39968621     0.05524281
C     -0.03629782     0.06080479     0.00246500
O      0.99714148    -0.59122841    -0.02278109
C     -1.39302958    -0.63747720    -0.02636171
N     -2.46716945     0.03908352    -0.00106507
N     -1.22040481    -2.01738393    -0.08008860
C     -2.21676518    -2.95717001    -0.11778301
O     -3.40342190    -2.71392750    -0.10938112
H      0.70682152     1.95951676     0.07847703
H     -1.04637662     1.81623113     0.07155256
H     -3.28615881    -0.57039703    -0.02574311
H     -0.24438429    -2.29693158    -0.08972437
H     -1.81184396    -3.98491966    -0.15711891
      12
Molecule       7241 -1234.61295760   NC(=O)C(=N)OC=O
N      0.10880866     1.02290734     0.01564412
C     -0.23068714    -0.27830176     0.08226393
O      0.54424743    -1.21749786     0.07710665
C     -1.74109835    -0.49545793     0.17013079
N     -2.52606075     0.49345104     0.20646406
O     -2.15707084    -1.78366581     0.31515619
C     -1.54579928    -2.83678623    -0.35588037
O     -1.74592639    -3.95383276    -0.01176363
H      1.08218966     1.27525406    -0.01244641
H     -0.61326897     1.72427778     0.05818150
H     -3.50011678     0.19710777     0.28781034
H     -0.96262493    -2.51346623    -1.22360530
      13
Molecule       7242 -1306.21869061   NC(=O)C(=O)NC=N
N      0.11179736     1.29483760     0.00635677
C      0.06180363    -0.04719518     0.00026688
O      1.01154571    -0.81335228    -0.01263030
C     -1.40076248    -0.56139768     0.01200744
O     -2.34449999     0.19570295     0.02510492
N     -1.40564307    -1.93109616     0.00463604
C     -2.48210834    -2.81261446     0.01041494
N     -3.69359181    -2.44371287     0.02437491
H      0.99639148     1.77279625     0.00043828
H     -0.76021857     1.80125328     0.01753848
H     -0.46666173    -2.31462468    -0.00656955
H     -2.12764967    -3.85049049     0.00127122
H     -4.30168317    -3.26125627     0.02591205
      12
Molecule       7243 -1253.27759924   NC(=O)C(=O)NC=O
N      0.06662303     1.30648942     0.00728494
C      0.05887853    -0.03603029     0.00039488
O      1.02874378    -0.77503331    -0.01307730
C     -1.38478974    -0.59985760     0.01113499
O     -2.35740447     0.11523110     0.02417604
N     -1.35053441    -1.97758985     0.00394642
C     -2.42476875    -2.86453028     0.00985881
O     -3.58513778    -2.56308680     0.02252186
H      0.93690536     1.81066478     0.00165164
H     -0.81783078     1.79052021     0.01854534
H     -0.40450051    -2.34727362    -0.00688646
H     -2.05986950    -3.91014482     0.00125498
      12
Molecule       7244 -1233.56627180   NC(=O)C(=O)OC=N
N     -0.04345891     1.28222368     0.00717380
C      0.05946994    -0.06691462    -0.00003621
O      1.08087096    -0.71259720    -0.01259489
C     -1.34535140    -0.71281891     0.01020240
O     -2.36913712    -0.07797966     0.02336352
O     -1.25178342    -2.05745127     0.00243608
C     -2.42474493    -2.78671417     0.01025061
N     -2.32821763    -4.03762669     0.00289725
H      0.79332034     1.84026026     0.00264557
H     -0.95194724     1.71504154     0.01850252
H     -3.31534844    -2.15876864     0.02276711
H     -3.25665982    -4.45799005     0.01035567
      18
Molecule       7246 -1777.20219767   CC(C)C(=O)CC#C
C     -0.14471386     1.55548898    -0.02146313
C     -0.03010899     0.01714178     0.03121317
C      0.86113670    -0.43870640     1.19095263
C     -1.44088034    -0.56291294     0.16491371
O     -1.98073847    -0.70735247     1.23204294
C     -2.12389627    -0.93020996    -1.16590877
C     -3.53211904    -1.26705875    -1.06159411
C     -4.69791291    -1.54191897    -0.97915743
H      0.84511722     2.00357514    -0.14964674
H     -0.77533036     1.89441177    -0.84980980
H     -0.57612845     1.93541594     0.90964346
H      0.39590118    -0.32558960    -0.92057404
H      0.40704018    -0.16260144     2.14570244
H      0.99546972    -1.52459460     1.18781612
H      1.84864143     0.02744248     1.12240646
H     -1.96866081    -0.10461080    -1.87354998
H     -1.55436528    -1.77263929    -1.58609362
H     -5.72833090    -1.78464969    -0.89803852
      17
Molecule       7247 -1694.41738347   CC(C)C(=O)CC#N
C      0.12348683     1.52063035     0.01445319
C     -0.03260224    -0.00304111     0.04313711
C      0.61581549    -0.61524319     1.30417732
C     -1.50728014    -0.40111375     0.02142195
O     -2.37537033     0.25376861     0.53600203
C     -1.81262154    -1.72902117    -0.70429137
C     -3.17048441    -2.21627749    -0.50260834
N     -4.24049460    -2.62141474    -0.34864665
H      1.18030682     1.79589211     0.07593767
H     -0.28829333     1.94656033    -0.90505948
H     -0.40670882     1.97184841     0.85648683
H      0.45438225    -0.44312250    -0.83700306
H      0.15151599    -0.20666652     2.20670878
H      0.51747668    -1.70516349     1.33565849
H      1.68282223    -0.37633877     1.32878939
H     -1.63553768    -1.56945612    -1.77615022
H     -1.09182245    -2.49429282    -0.39387398
      16
Molecule       7248 -1593.82510555   CC(O)C(=O)CC#C
C     -1.27222937     1.16850955     0.99057350
C     -0.49015858     0.35639415    -0.05571492
O      0.88947466     0.43481645     0.18562941
C     -0.92797522    -1.10526920    -0.06363170
O     -0.12594662    -1.97726009     0.18554768
C     -2.39455700    -1.46475152    -0.33939069
C     -3.08281680    -0.62131231    -1.30573631
C     -3.65146566     0.06769722    -2.10925748
H     -0.87657816     2.18666865     1.00580762
H     -2.33773941     1.21482578     0.74981282
H     -1.14106928     0.73809538     1.98819781
H     -0.72211338     0.76344301    -1.05271723
H      1.18209516    -0.47936903     0.32689883
H     -2.40931150    -2.51515628    -0.64643850
H     -2.91299981    -1.41878792     0.62948987
H     -4.15316972     0.67544445    -2.82140834
      15
Molecule       7249 -1510.00803826   CC(O)C(=O)CC#N
C     -1.24455024     1.33542725     0.71867771
C     -0.39477988     0.29173639    -0.02758736
O      0.90986672     0.26220332     0.48267708
C     -1.01508262    -1.09667528     0.06403515
O     -0.41400660    -2.00802194     0.58166629
C     -2.44163186    -1.33843936    -0.46288231
C     -2.81987663    -0.54664807    -1.62729776
N     -3.11025459     0.08349941    -2.55118757
H     -0.72121974     2.29320961     0.68074521
H     -2.22857233     1.46603400     0.25981996
H     -1.36402272     1.05339075     1.76914369
H     -0.37565343     0.56262296    -1.09634980
H      1.05902801    -0.64392297     0.79296042
H     -2.53506144    -2.40563302    -0.68072917
H     -3.13595566    -1.11663889     0.35810805
      17
Molecule       7250 -1662.80157389   CN(C)C(=O)CC#C
C     -0.11611964     1.43514939     0.08877146
N     -0.03698470    -0.01462011     0.00525143
C      0.02180525    -0.70118827     1.28033000
C     -0.02442916    -0.60346824    -1.23551918
O     -0.07688212     0.04009250    -2.26486360
C      0.06088233    -2.14591849    -1.25847530
C      0.06932375    -2.69088621    -2.60643058
C      0.07908763    -3.18581261    -3.69977741
H      0.76003000     1.83949666     0.61150153
H     -0.15476712     1.83561500    -0.92228586
H     -1.01426814     1.74099142     0.64029389
H     -0.86844153    -0.47532757     1.88275015
H      0.07948483    -1.78029922     1.15737612
H      0.90082084    -0.37745935     1.85391327
H      0.96504247    -2.46655355    -0.72535603
H     -0.78449039    -2.56381204    -0.69702273
H      0.08635415    -3.60170121    -4.67650242
      16
Molecule       7251 -1580.47170404   CN(C)C(=O)CC#N
C      0.03848717     1.43387414     0.09186515
N      0.00040058    -0.02144317     0.06241699
C      1.29263144    -0.67494950     0.14560862
C     -1.21456656    -0.64219884    -0.03804089
O     -2.26797708    -0.04112798    -0.10440955
C     -1.19101970    -2.18683535    -0.06458126
C     -2.53456405    -2.74509189    -0.17338113
N     -3.57105621    -3.24545565    -0.25857200
H      0.62825608     1.81817640    -0.74924955
H     -0.98127620     1.80709519     0.02366280
H      0.49778687     1.78573218     1.02366026
H      1.80403364    -0.39984857     1.07719715
H      1.20256150    -1.75885652     0.11919460
H      1.93414043    -0.36759999    -0.69049423
H     -0.59284239    -2.54759106    -0.90890470
H     -0.72146280    -2.57981864     0.84421192
      18
Molecule       7252 -1711.36766924   CC(C)C(=N)NC=O
C     -0.03429114     1.70305490     0.11057035
C     -0.10288586     0.17687793     0.03207510
C      0.65103537    -0.47894778     1.20790737
C     -1.54180327    -0.31843512    -0.00626427
N     -2.51251624     0.39793412     0.37938514
N     -1.64412561    -1.65098625    -0.48687402
C     -2.78306217    -2.40660985    -0.60213779
O     -3.90250321    -2.05554881    -0.30365947
H      1.00941179     2.03227452     0.12150175
H     -0.53818007     2.16573869    -0.74139039
H     -0.52804241     2.06278283     1.01594674
H      0.38055696    -0.14732648    -0.90214902
H      0.62229849    -1.57275045     1.16373941
H      1.70097083    -0.17155470     1.20617142
H      0.20601587    -0.17205032     2.15950896
H     -3.39414946    -0.11036042     0.30708365
H     -0.78837627    -2.09382996    -0.78687515
H     -2.56107872    -3.41049823    -1.01414260
      17
Molecule       7253 -1641.12488679   CC(C)C(=N)OC=O
C     -0.12106232     0.91756664    -0.70689859
C     -0.00113621    -0.25363460     0.28937510
C      0.64106994     0.18057259     1.60841780
C     -1.34900581    -0.89701213     0.50279339
N     -1.98551666    -0.87348570     1.59069124
O     -1.76905392    -1.54756341    -0.66406904
C     -3.07752727    -1.47010707    -1.03710843
O     -3.51824671    -2.11551866    -1.93516956
H      0.86857467     1.33654883    -0.90888491
H     -0.55259484     0.59473926    -1.65760295
H     -0.74664997     1.71528048    -0.29260378
H      0.62301540    -1.02410840    -0.18326519
H      0.03566012     0.94404165     2.10389469
H      0.73935766    -0.66024046     2.29905120
H      1.63579896     0.59474399     1.41890328
H     -2.85837723    -1.39953621     1.56001811
H     -3.64501310    -0.73631746    -0.43963408
      18
Molecule       7254 -1753.70949817   CC(C)C(=O)CC=O
C      0.25965942     1.55198303     0.24330454
C     -0.04238007     0.08313668    -0.05523049
C      0.28014477    -0.82992187     1.14889873
C     -1.49791515    -0.11949964    -0.46179045
O     -2.35413530     0.71908478    -0.30379222
C     -1.86849849    -1.48977977    -1.05180493
C     -2.78722566    -2.22959087    -0.09188124
O     -2.54939373    -3.31648000     0.36470655
H      1.31142435     1.67575497     0.51781999
H      0.05154717     2.18493369    -0.62336354
H     -0.35946145     1.91314470     1.06874426
H      0.57100605    -0.25696127    -0.90188141
H     -0.29244597    -0.51939376     2.02915696
H      0.05136438    -1.88121618     0.95162405
H      1.34296368    -0.75739897     1.39645736
H     -2.43669652    -1.29002574    -1.96806015
H     -1.00312746    -2.11400751    -1.27858689
H     -3.70646955    -1.66658086     0.17349376
      18
Molecule       7255 -1715.89954263   CC(C)C(=O)NC=N
C     -0.02923723     1.36171908    -0.33438787
C      0.03347430    -0.09750661     0.15608746
C      0.99612163    -0.25159643     1.34047393
C     -1.37201090    -0.53108994     0.56970892
O     -1.89433314    -0.17300007     1.60578325
N     -2.02842637    -1.34024429    -0.34284959
C     -3.32547886    -1.79964235    -0.17526059
N     -3.85949973    -2.53802415    -1.06031736
H      0.96693083     1.70722508    -0.62599414
H     -0.69292119     1.46941001    -1.19808561
H     -0.40139412     2.01008085     0.46404534
H      0.37561131    -0.73100808    -0.67215383
H      0.62527395     0.31453012     2.19840943
H      1.09328343    -1.29837963     1.64409521
H      1.99001734     0.12041076     1.07490838
H     -1.56326033    -1.62819174    -1.19182767
H     -3.76588947    -1.45006659     0.76028058
H     -4.80818836    -2.78668946    -0.78606828
      17
Molecule       7256 -1655.42394506   CC(C)C(=O)NC=O
C      0.15828247     1.48468957    -0.25172817
C     -0.00203218    -0.00641066     0.05363400
C      0.67070730    -0.39077763     1.38784600
C     -1.48778163    -0.37659166     0.12574917
O     -2.35197574     0.39110299     0.46047364
N     -1.73913423    -1.72270175    -0.20205785
C     -2.95156946    -2.40698756    -0.16151284
O     -4.01537136    -1.96447360     0.16936316
H      1.21679822     1.76072077    -0.25472171
H     -0.26692409     1.73937830    -1.22652212
H     -0.36058255     2.08212968     0.50148542
H      0.46582211    -0.59224978    -0.74949818
H      0.21911033     0.16578546     2.21481227
H      0.56954250    -1.45868805     1.60571342
H      1.73760310    -0.15134072     1.35652526
H     -0.94503859    -2.27083946    -0.49897009
H     -2.80247340    -3.45784212    -0.48726844
      17
Molecule       7257 -1646.29995738   CC(C)C(=O)OC=N
C      0.26229638     1.61003827     0.78955597
C     -0.17085822     0.39961304    -0.03940230
C      0.54953029    -0.89496095     0.39323599
C     -1.67051122     0.19925349     0.04469705
O     -2.42070397     0.71836116     0.82489731
O     -2.07752440    -0.70006679    -0.91838070
C     -3.40790487    -1.02954910    -0.97708739
N     -3.77157835    -1.85694254    -1.85202619
H      1.34201643     1.75909379     0.69914184
H     -0.24115132     2.52194897     0.45835912
H      0.02008538     1.46373646     1.84565576
H      0.05739112     0.56811312    -1.09899419
H      0.33833265    -1.12425853     1.44305172
H      0.23871319    -1.74578393    -0.21691178
H      1.63080355    -0.76976643     0.28724712
H     -4.00707866    -0.51117506    -0.22824269
H     -4.77721660    -2.00802664    -1.78455702
      16
Molecule       7258 -1532.60841930   CC(N)C(=O)NC=O
C      0.12705265     1.58854641    -0.04191709
C     -0.01735173     0.05098294     0.00196778
N      0.35833011    -0.62949982    -1.22852828
C      0.87586917    -0.48819228     1.12855421
O      1.99312043    -0.89447395     0.93388118
N      0.28348152    -0.41602594     2.39485290
C      0.85824318    -0.71313190     3.63029141
O      1.98675591    -1.06406850     3.82741998
H      1.16946941     1.86376192    -0.22929643
H     -0.49072339     1.99487446    -0.84907000
H     -0.19252420     2.06128785     0.89328152
H     -1.06467504    -0.18888275     0.24165232
H      0.18662082    -0.03232838    -2.03007682
H      1.35699388    -0.81950088    -1.19076997
H     -0.68192906    -0.12114658     2.42407900
H      0.11012714    -0.57418409     4.43780000
      16
Molecule       7259 -1523.86470235   CC(N)C(=O)OC=N
C     -0.12469167     1.58133681     0.07418758
C     -0.03141376     0.04977911    -0.02899428
N      0.92588676    -0.46578229     0.93698383
C     -1.42540027    -0.55862487     0.12004843
O     -1.81581987    -1.19709049     1.05917479
O     -2.19306529    -0.26696251    -0.98271606
C     -3.49094063    -0.71683816    -1.01035345
N     -4.18770305    -0.43960536    -2.01946366
H      0.87050688     2.00863609    -0.06428634
H     -0.80217306     1.98714366    -0.67983875
H     -0.48958420     1.87840864     1.06376221
H      0.31657123    -0.20366577    -1.03746510
H      0.56100823    -0.31698883     1.87492427
H      1.00244486    -1.47452973     0.83975022
H     -3.76286233    -1.28043184    -0.11769412
H     -5.12226498    -0.83152988    -1.91116868
      16
Molecule       7260 -1527.57579335   CC(O)C(=N)NC=O
C     -0.06291524     1.64268581     0.52296440
C     -0.14103298     0.23282631    -0.04414402
O      0.70836481    -0.68702045     0.65129684
C     -1.58116290    -0.29300631    -0.11487056
N     -2.56106761     0.49876067    -0.25400111
N     -1.62589791    -1.69856477    -0.05639767
C     -2.73771701    -2.49067204    -0.16639863
O     -3.87031782    -2.10028815    -0.34650171
H      0.96681359     2.00626199     0.48029690
H     -0.71518035     2.31078061    -0.04042511
H     -0.40430426     1.65794407     1.56463618
H      0.24621870     0.23020480    -1.07134988
H      0.59486519    -0.53057383     1.59599557
H     -3.43569231    -0.02153124    -0.33460270
H     -0.73373190    -2.13643447     0.13468550
H     -2.48253923    -3.56375831    -0.07178396
      15
Molecule       7261 -1455.64940300   CC(O)C(=N)OC=O
C      0.13134880     0.97251308    -0.75177536
C     -0.09039698    -0.00127020     0.41460559
O      0.30258736     0.58595063     1.62750633
C     -1.53235520    -0.45610331     0.48657049
N     -2.23116396    -0.24205522     1.51457650
O     -1.93893858    -1.07210704    -0.68278630
C     -2.76733973    -2.16088993    -0.61489462
O     -3.26258099    -2.63206552    -1.58652804
H      1.18000410     1.27818166    -0.75551459
H     -0.10765352     0.50615641    -1.71039024
H     -0.48714064     1.86494373    -0.62003389
H      0.51124713    -0.90704460     0.22761757
H     -0.47281027     0.56603120     2.20795727
H     -3.20146217    -0.54131388     1.44753127
H     -2.87839825    -2.54053584     0.41438416
      16
Molecule       7262 -1569.15457077   CC(O)C(=O)CC=O
C      0.21803068     1.55284673     0.39232622
C     -0.04768931     0.09912221    -0.04025801
O      0.48066585    -0.14574088    -1.31441410
C      0.54519675    -0.88143984     0.96659284
O      1.44820424    -1.62097803     0.63711461
C      0.00919927    -0.87590374     2.39111201
C      1.06468570    -0.32252201     3.34471398
O      0.87546615     0.60236263     4.08674037
H      1.29501266     1.74000658     0.43820047
H     -0.21227703     2.22340370    -0.35491008
H     -0.22332853     1.78651671     1.36561385
H     -1.13811008    -0.06926463    -0.05121379
H      1.16526913    -0.82171801    -1.18849756
H     -0.91272378    -0.30326828     2.49990589
H     -0.16516355    -1.92238460     2.66887562
H      2.04017352    -0.84926631     3.28951499
      16
Molecule       7263 -1531.25362635   CC(O)C(=O)NC=N
C      0.05821753     1.43669449    -0.44343392
C      0.05241081     0.02519338     0.16458713
O      0.79043367    -0.00183847     1.35542794
C     -1.37348467    -0.45620484     0.46199517
O     -1.73725653    -0.64632308     1.60902760
N     -2.18822711    -0.65185715    -0.62460846
C     -3.50849043    -1.07805650    -0.54332989
N     -4.18486692    -1.23968041    -1.60410891
H      1.09388371     1.75924897    -0.57370416
H     -0.43793012     1.47050617    -1.41891730
H     -0.43978633     2.14075203     0.22941249
H      0.49796174    -0.67642150    -0.56017932
H      0.14922394    -0.22844376     2.04909291
H     -1.83167000    -0.49515602    -1.55729598
H     -3.82852142    -1.23400786     0.48824380
H     -5.12737187    -1.55354201    -1.38054558
      15
Molecule       7264 -1470.86086004   CC(O)C(=O)NC=O
C     -0.06618724     1.59670505     0.04293919
C      0.04425317     0.06347385     0.06591411
O      0.83847542    -0.35540524     1.13927338
C     -1.33675725    -0.60191569     0.19075880
O     -1.63204959    -1.23023486     1.17952805
N     -2.17792455    -0.41731259    -0.90271446
C     -3.48751607    -0.87709047    -1.06604921
O     -4.12390590    -1.50429239    -0.26918157
H      0.94050308     2.02083660     0.03033634
H     -0.60334540     1.96463905    -0.83794070
H     -0.57884793     1.95247359     0.94114249
H      0.49672348    -0.27671421    -0.88113121
H      0.24846750    -0.87428947     1.71095921
H     -1.79825017     0.10309945    -1.68074209
H     -3.87293043    -0.57460821    -2.06064435
      15
Molecule       7265 -1460.11476038   CC(O)C(=O)OC=N
C     -0.02175822     1.60585916     0.07285223
C     -0.02377077     0.07249828    -0.00865335
O      0.48395059    -0.36725703    -1.24247939
C      0.78769650    -0.54327217     1.11886122
O      1.76563900    -1.22441944     0.94111145
O      0.27095558    -0.23089819     2.33723603
C      0.90018588    -0.72305888     3.46168784
N      0.41509663    -0.41736405     4.57845025
H      1.00057937     1.98937630     0.00506831
H     -0.59182748     2.00073241    -0.77105460
H     -0.47574542     1.95179733     1.00436803
H     -1.05817584    -0.28407675     0.11779209
H      1.26109617    -0.90879909    -1.04463272
H      1.76895835    -1.33704022     3.22580631
H      0.96516647    -0.84128727     5.32431840
      17
Molecule       7266 -1640.15663968   CN(C)C(=O)CC=O
C      0.05083936     1.41629394     0.31602234
N      0.01472815    -0.02047197     0.09023790
C      1.30641970    -0.67630036     0.04211830
C     -1.19785930    -0.63842596    -0.05186092
O     -2.25541982    -0.02701450    -0.00878597
C     -1.20444534    -2.15396608    -0.26377832
C     -2.62924106    -2.67453554    -0.37835290
O     -3.01714849    -3.66007779     0.19222041
H      0.60119450     1.91900962    -0.48901646
H     -0.97233748     1.78587423     0.34385145
H      0.55070616     1.64244685     1.26594740
H      1.85093930    -0.52726636     0.98377062
H      1.20411998    -1.74658758    -0.12386617
H      1.92060245    -0.26097193    -0.76773272
H     -0.68213087    -2.40860556    -1.19704290
H     -0.70437485    -2.69110443     0.54687744
H     -3.28394377    -2.08859137    -1.05108739
      17
Molecule       7267 -1597.04171908   CN(C)C(=O)NC=N
C      0.32905022     1.42247793     0.37519206
N      0.02538447     0.04916976     0.00547290
C      1.13658031    -0.82013873    -0.33979208
C     -1.27019562    -0.38855574     0.13722631
O     -2.20249698     0.33602865     0.44384305
N     -1.45946961    -1.74760477    -0.11542917
C     -2.70357091    -2.34651260    -0.05380930
N     -2.82038783    -3.59563765    -0.26283428
H      0.83874011     1.93819531    -0.44688302
H     -0.60927986     1.92914883     0.59311512
H      0.97412789     1.46216118     1.26256081
H      1.41541590    -1.50337623     0.47512921
H      0.92549879    -1.40947863    -1.23898430
H      2.00659469    -0.19980256    -0.56304129
H     -0.69077956    -2.36826377    -0.31279318
H     -3.49184290    -1.63012998     0.18237466
H     -3.79618042    -3.87384720    -0.18150242
      16
Molecule       7268 -1536.38916385   CN(C)C(=O)NC=O
C      0.10343128     1.46986974     0.09369199
N      0.11282068     0.02235798    -0.04737468
C      0.38157788    -0.75386071     1.14886026
C     -0.14779385    -0.50932670    -1.29109121
O     -0.23990566     0.14804835    -2.30176413
N     -0.32480134    -1.91636574    -1.27830145
C     -0.31791169    -2.75819664    -2.38208208
O     -0.02077334    -2.47580649    -3.50912126
H      1.08290579     1.83401981     0.42697874
H     -0.12770375     1.90524923    -0.87669760
H     -0.65028200     1.78471560     0.82629143
H     -0.52979488    -1.00674897     1.71202993
H      0.92019457    -1.67406049     0.91011575
H      1.02427212    -0.16876506     1.81270363
H     -0.57854366    -2.35691124    -0.40838238
H     -0.61760098    -3.78110743    -2.07028403
      16
Molecule       7269 -1530.59662394   CN(C)C(=O)OC=N
C     -0.12547715     1.38833055     0.07389185
N     -0.03826404    -0.05826165    -0.03162428
C      0.03632865    -0.79555932     1.21938509
C     -0.03347499    -0.61784567    -1.26715016
O     -0.09529144    -0.02124325    -2.31916221
O      0.05335798    -1.99565129    -1.17979658
C      0.06880872    -2.69620790    -2.35419414
N      0.14777184    -3.95084817    -2.28996965
H      0.75244125     1.78722097     0.59668585
H     -0.17491380     1.81215340    -0.92713322
H     -1.02084445     1.67739816     0.63776435
H     -0.85164371    -0.59225875     1.83090822
H      0.09820690    -1.86287361     1.02779868
H      0.91948650    -0.48224764     1.79002670
H      0.00816536    -2.04971744    -3.22959263
H      0.14950778    -4.34041962    -3.23132529
      22
Molecule       7270 -2078.34085430   CC(C)C(C)CC#C
C     -0.11233532     1.53371404    -0.04141320
C      0.02539005     0.00228171    -0.02605244
C      0.72981917    -0.45154128    -1.31597615
C      0.73829758    -0.50362338     1.25466587
C      0.08862972     0.02632397     2.54154860
C      0.79053670    -2.05537712     1.29427181
C      1.55711926    -2.58988316     2.41382567
C      2.20367013    -3.01837671     3.33278985
H      0.86972426     2.01639018     0.03608321
H     -0.56889762     1.86665840    -0.97909837
H     -0.73387607     1.90497143     0.77646425
H     -0.98969527    -0.42401396    -0.02572075
H      1.77077243    -0.10661176    -1.33455337
H      0.73535387    -1.53740966    -1.44042884
H      0.22877202    -0.03038850    -2.19348920
H      1.77713264    -0.14564278     1.22217472
H      0.55401884    -0.42828026     3.41985680
H      0.19077945     1.10970637     2.63456803
H     -0.98161329    -0.21436131     2.56722627
H     -0.23655470    -2.44481161     1.33705873
H      1.22453218    -2.44239028     0.36703266
H      2.76995560    -3.40632508     4.14264595
      21
Molecule       7271 -1997.12481377   CC(C)C(C)CC#N
C      0.05465449     1.54076252    -0.02280722
C      0.00985423     0.00490440     0.03378454
C      0.78602643    -0.47781783     1.27092273
C     -1.44559085    -0.52880710    -0.00567358
C     -2.24115839    -0.00284321    -1.20964007
C     -1.46261661    -2.08087198    -0.00155046
C     -2.81163687    -2.64017257     0.05182316
N     -3.88323235    -3.07067898     0.10239919
H      1.08749956     1.89373363     0.05743645
H     -0.35578490     1.93679420    -0.95418340
H     -0.50936441     1.98044916     0.80876412
H      0.52334738    -0.37836829    -0.86127532
H      0.27185683    -0.18589024     2.19451845
H      0.92638573    -1.56185039     1.29306420
H      1.78301454    -0.02718530     1.29402602
H     -1.94887638    -0.19675102     0.91291483
H     -2.38373998     1.07817222    -1.15765339
H     -1.72446597    -0.23017954    -2.15012060
H     -3.23236793    -0.46256437    -1.25308234
H     -0.96608260    -2.45997023    -0.90396800
H     -0.90923042    -2.47734522     0.85385847
      20
Molecule       7272 -1893.02475792   CC(C)C(O)CC#C
C      0.00431175     1.54276792    -0.05331378
C      0.01788202     0.00948525     0.02374036
C      0.84747806    -0.45979640     1.22853554
C     -1.42653107    -0.53745655     0.04263803
O     -2.18596302    -0.03656864    -1.04847085
C     -1.48465015    -2.08270750     0.08379806
C     -2.84348031    -2.60865644     0.07687335
C     -3.96261351    -3.04594528     0.08610420
H      1.01917735     1.93455402    -0.17446675
H     -0.60890890     1.88868053    -0.88725542
H     -0.41009834     1.97193377     0.86698824
H      0.49446767    -0.37595371    -0.89212070
H      1.02056944    -1.53952514     1.22979015
H      1.82775505     0.02697869     1.22783023
H      0.35185854    -0.19624740     2.17070137
H     -1.93769224    -0.15068685     0.93335762
H     -1.83728180    -0.42596624    -1.85845460
H     -0.92779327    -2.47949421    -0.77861316
H     -0.96181797    -2.44774897     0.97437361
H     -4.95334863    -3.42724158     0.08905154
      19
Molecule       7273 -1811.42970166   CC(C)C(O)CC#N
C     -0.00982665     1.54374176    -0.03831136
C      0.01250153     0.00976534     0.02455161
C      0.83639266    -0.46819845     1.22975587
C     -1.42855465    -0.54212964     0.02920912
O     -2.18554206    -0.06020119    -1.06797218
C     -1.47149296    -2.08909083     0.07373597
C     -2.83430301    -2.61300350     0.02663689
N     -3.90716456    -3.04060057     0.00279736
H      1.00371628     1.94035906    -0.15115715
H     -0.61981087     1.89713161    -0.87162893
H     -0.43042560     1.96152731     0.88402561
H      0.49561558    -0.36603633    -0.89214904
H      1.81559264     0.01982987     1.23607506
H      0.33685763    -0.21204343     2.17165161
H      1.01290349    -1.54757939     1.22320441
H     -1.95154486    -0.16017406     0.91451151
H     -1.75559122    -0.34405730    -1.88322013
H     -0.90711190    -2.49839625    -0.77476050
H     -0.99058504    -2.46321687     0.98238738
      20
Molecule       7274 -1863.54373555   CC(C)N(C)CC#N
C      0.03093856     1.52900857    -0.00573575
C      0.00065966    -0.00497828     0.02173231
C      0.73592722    -0.49568247     1.27845144
N     -1.39057306    -0.50427189    -0.01662446
C     -2.18286266     0.05405179    -1.11139047
C     -1.44403930    -1.96284483    -0.05330991
C     -2.80338019    -2.47329819     0.16437546
N     -3.86623754    -2.89476274     0.32898840
H      1.05797744     1.87512086     0.13824278
H     -0.32018186     1.94127132    -0.95351377
H     -0.58527938     1.93852409     0.80161664
H      0.55328014    -0.36889052    -0.86877158
H      0.15937383    -0.24727121     2.17521468
H      0.92732900    -1.57172729     1.27869813
H      1.71045008    -0.00481416     1.34813098
H     -1.72901660    -0.12139893    -2.10519915
H     -3.17484437    -0.40387820    -1.10721690
H     -2.31922530     1.12716866    -0.97802711
H     -1.07322477    -2.38673903    -1.00812242
H     -0.81831818    -2.37830164     0.73867374
      20
Molecule       7275 -1865.95776448   CC(CC#N)N(C)C
C     -0.03779630     1.61365647    -0.14654329
C      0.06659650     0.08378030     0.00048369
C      0.69685457    -0.52725268    -1.27508537
C      0.68616099    -1.98792180    -1.26987789
N      0.66146647    -3.14289541    -1.28697593
N      0.76131628    -0.39501650     1.19527322
C      2.07693760     0.17495935     1.43699265
C     -0.06037304    -0.38593904     2.39343172
H      0.94017823     2.07113287    -0.32747405
H     -0.69099434     1.87952771    -0.98357840
H     -0.45738911     2.06193552     0.75853423
H     -0.95055731    -0.31798794     0.06895617
H      0.14776839    -0.17722808    -2.15637159
H      1.72918657    -0.18150290    -1.39817222
H      2.05607490     1.23157365     1.75978323
H      2.57570540    -0.40088248     2.22297928
H      2.70080368     0.10843191     0.54115488
H     -1.00097673    -0.91204623     2.20477712
H      0.46439696    -0.91512985     3.19544362
H     -0.30070515     0.62693639     2.76846065
      20
Molecule       7276 -1894.85018296   CC(O)C(C)CC#C
C      0.08627810     1.54908094     0.04808170
C     -0.01439394     0.02300168     0.04444930
O      0.66133335    -0.52022257     1.18010987
C     -1.46206577    -0.50403709    -0.04602111
C     -2.20704510     0.01511715    -1.28191871
C     -1.45371121    -2.05353737    -0.01071161
C     -2.77891170    -2.63780688     0.14736208
C     -3.88186493    -3.09681744     0.28633382
H      1.12667708     1.84533866     0.20599896
H     -0.25650793     1.98635927    -0.89308889
H     -0.51892713     1.97833513     0.85719451
H      0.54871368    -0.36844088    -0.81374690
H      0.26054856    -0.13549873     1.96805970
H     -1.99387008    -0.15728614     0.85268585
H     -3.18867330    -0.46008092    -1.35933865
H     -2.36038355     1.09651512    -1.24415110
H     -1.65091962    -0.21528017    -2.19897809
H     -0.99620403    -2.42887089    -0.93702488
H     -0.80178990    -2.37885982     0.80597270
H     -4.84855758    -3.51812012     0.40881967
      19
Molecule       7277 -1813.18547316   CC(O)C(C)CC#N
C      0.01206657     1.53619543     0.15493794
C     -0.04109102     0.01594034    -0.00893663
O     -1.38606512    -0.45099780    -0.09503193
C      0.69201608    -0.51789362    -1.25443266
C      0.83693443    -2.04370453    -1.19196305
C     -0.03469521    -0.07765735    -2.55073200
C      0.69371239    -0.45381432    -3.75918443
N      1.28375801    -0.75086117    -4.70781378
H      1.04678089     1.89183480     0.19470895
H     -0.50342484     2.05013656    -0.66153719
H     -0.47392860     1.83445467     1.09099109
H      0.45469354    -0.43799675     0.86505749
H     -1.86413939    -0.14492708     0.68147500
H      1.69165103    -0.06732620    -1.25728707
H      1.34308206    -2.42984439    -2.08073696
H      1.42234889    -2.33911945    -0.31562277
H     -0.14615812    -2.51680936    -1.11672570
H     -1.03242654    -0.52606216    -2.57762999
H     -0.17568585     1.00769676    -2.56930555
      18
Molecule       7278 -1708.34244609   CC(O)C(O)CC#C
C      0.03589116     1.55256035     0.01674353
C     -0.00278377     0.02755729     0.03655945
O      0.71387627    -0.50683776     1.14732737
C     -1.44769927    -0.51597158     0.00127867
O     -2.16189446     0.00200312    -1.10975004
C     -1.46196426    -2.05725574     0.03760460
C     -2.80101037    -2.62302794     0.12075816
C     -3.90898527    -3.08223264     0.19629540
H      1.06961198     1.90735101    -0.00621114
H     -0.50105952     1.94034676    -0.85110145
H     -0.44838247     1.95923464     0.91448152
H      0.52478624    -0.36096674    -0.84649686
H      0.41390322    -0.04456073     1.93814720
H     -1.98233007    -0.13945667     0.88363979
H     -1.86600655    -0.46338468    -1.90011891
H     -0.95285316    -2.43287357    -0.86338409
H     -0.84963906    -2.38411178     0.88424126
H     -4.88725564    -3.48941251     0.26054763
      17
Molecule       7279 -1626.71915191   CC(O)C(O)CC#N
C      0.02018987     1.55312169     0.04007458
C     -0.00849095     0.02837986     0.03359190
O      0.69771555    -0.52583261     1.13941698
C     -1.45087939    -0.52044353    -0.02283601
O     -2.15833702    -0.02168261    -1.14204674
C     -1.44598537    -2.06310424     0.02167556
C     -2.78796348    -2.63197945     0.08937291
N     -3.84984629    -3.08295701     0.15152915
H      1.05169089     1.91418812     0.02605404
H     -0.51518521     1.95399601    -0.82291298
H     -0.47036642     1.94124416     0.94231696
H      0.52578627    -0.34246635    -0.85364944
H      0.43729726    -0.03994915     1.93003082
H     -2.00148302    -0.14715811     0.84991771
H     -1.75898114    -0.38130487    -1.94278556
H     -0.93845248    -2.45387336    -0.87062306
H     -0.85905541    -2.39187202     0.88384112
      22
Molecule       7280 -2052.97566655   CC(C)C(C)CC=O
C     -0.06751493     1.55048627     0.08144025
C     -0.03656460     0.01520224    -0.00144190
C     -1.47803156    -0.51908217     0.00370467
C      0.77876114    -0.48500315    -1.22315121
C      2.19102267     0.12235588    -1.28086868
C      0.88336544    -2.02723891    -1.25915113
C      1.45398873    -2.53455591    -2.56281451
O      2.38814360    -3.28626268    -2.67318728
H      0.92574054     1.98161678     0.22531850
H     -0.49433974     1.98442972    -0.83125090
H     -0.69049782     1.87432823     0.92121521
H      0.46726222    -0.35890442     0.90242558
H     -2.00786271    -0.22512659    -0.91071678
H     -1.52858171    -1.60793466     0.08529379
H     -2.03448308    -0.10743632     0.85159901
H      0.23449724    -0.16869219    -2.12711831
H      2.16699145     1.20290811    -1.43632372
H      2.73760812    -0.07425169    -0.35077874
H      2.77601246    -0.31240183    -2.09756548
H      1.49743336    -2.40603739    -0.43536032
H     -0.11515134    -2.47403300    -1.17115934
H      0.91977417    -2.15308200    -3.46694005
      21
Molecule       7281 -1951.20241581   CC(C)C(C)NC=O
C      0.04400110     1.51943493     0.06528327
C     -0.06236947    -0.01312082     0.04844507
C      0.49651705    -0.59524731     1.35418915
C     -1.51503749    -0.48665485    -0.20623982
C     -2.12949190     0.07345915    -1.49581457
N     -1.59274532    -1.94758704    -0.22801180
C     -2.30158117    -2.68352792     0.66819764
O     -2.92457054    -2.24051140     1.61055134
H      1.06460180     1.82719841     0.31334628
H     -0.20868742     1.96798016    -0.89878002
H     -0.62224993     1.94880472     0.82315573
H      0.55351948    -0.38539722    -0.78552393
H      0.47440045    -1.68753424     1.35408465
H      1.53327060    -0.27787530     1.50421362
H     -0.08768653    -0.25148805     2.21522034
H     -2.13363998    -0.18951888     0.64659133
H     -1.51752095    -0.18311710    -2.36967280
H     -3.12905651    -0.34267847    -1.64728101
H     -2.21935646     1.16136614    -1.45939178
H     -1.13610386    -2.43811878    -0.98212324
H     -2.24576841    -3.76741774     0.44014473
      20
Molecule       7282 -1883.76962076   CC(C)C(C)OC=O
C      0.01055139     1.51150285     0.10231584
C      0.09162053    -0.01727027    -0.00724190
C      0.76747725    -0.44045062    -1.31963337
C      0.76896115    -0.61936657     1.23746286
C      0.77050792    -2.14344942     1.29735267
O      2.14019233    -0.15972802     1.27596589
C      2.61425253     0.36375192     2.41826443
O      3.74256381     0.73625263     2.54424617
H      1.01016498     1.95675274     0.10257832
H     -0.54161529     1.93028471    -0.74426990
H     -0.49980235     1.82366018     1.02034123
H     -0.93333051    -0.41354538    -0.00177047
H      1.81556585    -0.12780376    -1.33349531
H      0.73390464    -1.52304098    -1.47073636
H      0.26356844     0.02617526    -2.17139036
H      0.25413602    -0.22614644     2.12584128
H     -0.24974899    -2.52987572     1.21089906
H      1.37430674    -2.56746072     0.49173145
H      1.18744168    -2.48860245     2.24800428
H      1.84825074     0.41444583     3.21798010
      20
Molecule       7283 -1869.25469923   CC(C)C(O)CC=O
C      0.01073795     1.56201933     0.01159232
C      0.02902685     0.02706382     0.02484464
C      0.83471540    -0.49715643     1.22204126
C     -1.40943963    -0.52818084    -0.00497418
O     -2.15476211    -0.00770467    -1.10539743
C     -1.48657259    -2.06321174    -0.01338843
C     -2.91909407    -2.53126949    -0.16261689
O     -3.29362851    -3.34705903    -0.96376208
H      1.02475882     1.96184062    -0.08677233
H     -0.59698429     1.94052067    -0.81252177
H     -0.41109835     1.95210867     0.94578934
H      0.52254579    -0.31929336    -0.89716038
H      1.82135764    -0.02484570     1.25278481
H      0.32989206    -0.26218061     2.16700647
H      0.99041850    -1.57887880     1.18224693
H     -1.94317771    -0.15309060     0.87939045
H     -1.76702932    -0.35462421    -1.91742617
H     -0.89168548    -2.49123275    -0.82888850
H     -1.10024935    -2.46592411     0.93193635
H     -3.62998851    -2.06110978     0.55534738
      20
Molecule       7284 -1868.61589459   CC(O)C(C)CC=O
C     -0.07638598     1.56385785     0.01528553
C      0.02383111     0.03762879    -0.02120458
O      0.69162485    -0.40962001    -1.19857134
C      0.76958632    -0.57967713     1.17678734
C      0.58270500    -2.10423252     1.20148204
C      2.26906861    -0.21081783     1.18877225
C      2.92686068    -0.57088449     2.49986346
O      3.92487918    -1.23263898     2.62414423
H      0.90960364     2.03338359    -0.04538138
H     -0.66797690     1.92636860    -0.83338785
H     -0.57244731     1.90503356     0.93005735
H     -1.00148887    -0.36972809     0.00129639
H      0.22514616    -0.05626535    -1.96197452
H      0.30669723    -0.15688387     2.08004574
H     -0.47684671    -2.36733488     1.28478447
H      0.97121436    -2.54758987     0.28072426
H      1.10866212    -2.55958247     2.04628424
H      2.80346539    -0.69428631     0.36856727
H      2.38425303     0.87602964     1.07482604
H      2.40450727    -0.15581339     3.39685596
      19
Molecule       7285 -1768.09515275   CC(O)C(C)NC=O
C     -0.11694552     1.52216029     0.18208004
C      0.07014573     0.01772188     0.00295689
O      0.88224031    -0.27695190    -1.13772014
C      0.76923230    -0.65526102     1.19627134
C      0.72051529    -2.18560036     1.10114934
N      2.14151950    -0.17030789     1.27915842
C      2.74624042     0.17406374     2.44302125
O      2.22897590     0.13957912     3.54133573
H      0.84523961     2.01540616     0.34380828
H     -0.58771344     1.96145045    -0.70512029
H     -0.76370124     1.73368288     1.03928113
H     -0.91724211    -0.45675700    -0.11110764
H      0.52924200     0.20261934    -1.89294170
H      0.27806380    -0.33649259     2.11944751
H      1.23262431    -2.63178070     1.95715430
H     -0.31631238    -2.53803760     1.09928655
H      1.20042261    -2.53028207     0.18122419
H      2.65639459    -0.12218499     0.41330860
H      3.79203845     0.50453455     2.27983179
      19
Molecule       7286 -1749.21966792   CC(O)C(C)OC=N
C      0.04574335     1.52056358    -0.11360541
C     -0.00185051     0.00742475     0.10520719
O      0.60522190    -0.36529709     1.33256234
C     -1.43271405    -0.55494587     0.02862925
C     -1.47463316    -2.07769982     0.07196351
O     -2.11403999    -0.00922878     1.17613873
C     -3.44443713     0.17571597     1.09508614
N     -4.09190973     0.56578212     2.10557791
H      1.07466875     1.87440897    -0.01376907
H     -0.31844613     1.78905343    -1.11144412
H     -0.57268927     2.03744776     0.62655402
H      0.58806350    -0.48991774    -0.67401654
H      0.02788004    -0.03868386     2.03407385
H     -1.91810611    -0.18157433    -0.88401357
H     -2.50561520    -2.44177645     0.10533524
H     -0.99404818    -2.49432269    -0.81891611
H     -0.94146917    -2.43656552     0.95490116
H     -3.85348132    -0.03140178     0.09615909
H     -5.07539720     0.67437715     1.86725824
      18
Molecule       7287 -1699.40608374   CC(O)C(C)OC=O
C     -0.04196288     1.52134584    -0.06847498
C     -0.02554880     0.00270223     0.11085537
O      0.61854516    -0.37864300     1.31598388
C     -1.43176253    -0.61885443     0.03552283
C     -1.41680226    -2.14076630     0.06394123
O     -2.14523690    -0.13150787     1.19854754
C     -3.41886966     0.27781348     1.05545944
O     -4.07833294     0.67227434     1.96924536
H      0.97511591     1.91207442     0.01205116
H     -0.44482065     1.80203864    -1.04785875
H     -0.65551584     1.99792046     0.70270652
H      0.57080137    -0.44885835    -0.69109745
H      0.06017616    -0.06983448     2.04019283
H     -1.94047858    -0.25425120    -0.86694714
H     -0.91227897    -2.52844994    -0.82653526
H     -0.87799654    -2.49065512     0.94697776
H     -2.43426366    -2.54105298     0.08414799
H     -3.77468360     0.21194935     0.00859020
      18
Molecule       7288 -1684.05092704   CC(O)C(O)CC=O
C      0.04797488     1.56223720     0.06731098
C      0.00908541     0.03752354     0.04524204
O      0.67494067    -0.53005765     1.16974435
C     -1.43304553    -0.50496321    -0.05772406
O     -2.12181338     0.04631001    -1.17387714
C     -1.46769788    -2.03740464    -0.07890928
C     -2.88301601    -2.56547990    -0.06744878
O     -3.32945914    -3.35668505    -0.85662167
H      1.08164465     1.91714734     0.08811179
H     -0.45880504     1.97354959    -0.80793067
H     -0.46676946     1.94640404     0.95805995
H      0.56905676    -0.32825024    -0.82697051
H      0.38547332    -0.05064988     1.95398443
H     -1.99174111    -0.14562344     0.81921267
H     -1.79130641    -0.38235266    -1.97167628
H     -0.95013308    -2.43133708    -0.96185943
H     -0.94033312    -2.40421153     0.81038407
H     -3.51410957    -2.16092574     0.75873841
      16
Molecule       7289 -1595.77289494   CC(=O)C(O)CC#C
C     -0.97286840     1.25677861     0.04312900
C     -0.21996547    -0.04721174     0.04358266
O      0.99009442    -0.10406445     0.12621949
C     -0.99332236    -1.37094710    -0.08558257
O     -0.08496385    -2.41509057    -0.28976934
C     -1.83604044    -1.68991987     1.18755250
C     -3.05970711    -0.91774700     1.34331136
C     -4.07832848    -0.28822146     1.45462297
H     -0.27312140     2.08526231     0.15846911
H     -1.52258800     1.36402168    -0.89879405
H     -1.72290755     1.27222326     0.83935624
H     -1.68329245    -1.29349655    -0.93886393
H      0.79164776    -2.01059005    -0.17020905
H     -2.08097340    -2.75469749     1.10988913
H     -1.19572402    -1.58572231     2.07213687
H     -4.98203531     0.25931049     1.56147250
      15
Molecule       7290 -1511.56363423   CC(=O)C(O)CC#N
C     -0.02400420     1.41873389     0.05547925
C      0.05492570    -0.08535960    -0.04632972
O      1.10293742    -0.68010968    -0.17096955
C     -1.24480917    -0.90660620    -0.00315533
O     -0.96202784    -2.26045410    -0.16332508
C     -2.00331952    -0.66799297     1.32964699
C     -3.27724284    -1.38049248     1.36425225
N     -4.29651319    -1.92316336     1.39002086
H      0.90323967     1.85919787    -0.31286984
H     -0.87947025     1.81531399    -0.49925068
H     -0.15071044     1.71087648     1.10491683
H     -1.88565025    -0.54716257    -0.82532272
H      0.00666358    -2.31519094    -0.22704007
H     -1.37821909    -1.01533605     2.15946105
H     -2.20128035     0.39885142     1.47897277
      18
Molecule       7291 -1779.69592030   CC(CC#C)C(C)=O
C     -0.01095605     1.51754085    -0.13471395
C     -0.01482270    -0.01781613     0.00855110
C      0.75437511    -0.47677921     1.26804126
C      2.16614855    -0.11826369     1.23392045
C      3.32970145     0.18071443     1.18140187
C     -1.46102710    -0.51634695     0.06482490
C     -2.16768421    -0.70763761    -1.26481011
O     -2.01120581    -0.74320547     1.11867185
H      1.01796550     1.88481058    -0.15920108
H     -0.51068030     1.84110442    -1.05223578
H     -0.52243819     1.98258835     0.71444130
H      0.46633157    -0.44501172    -0.87991211
H      0.27028080    -0.04644484     2.15142230
H      0.65385795    -1.56306525     1.37701472
H      4.35938402     0.43803437     1.15405462
H     -2.02031146     0.15193918    -1.92604637
H     -1.73906333    -1.57780870    -1.77701469
H     -3.23224953    -0.87826408    -1.10060204
      17
Molecule       7292 -1674.94513713   CC(CC#C)C(N)=O
C     -0.07205028     1.66370891     0.20340157
C     -0.06043117     0.13705472     0.01341421
C      0.77952706    -0.57504601     1.09994199
C      2.17964744    -0.17288457     1.09886748
C      3.33410032     0.16285662     1.07688905
C     -1.49808290    -0.38628636     0.08513857
N     -2.10719782    -0.57906563    -1.11999193
O     -2.06369128    -0.59302982     1.14250576
H      0.94881056     2.05351398     0.20187841
H     -0.63331140     2.15726241    -0.59580762
H     -0.54262390     1.92069721     1.15732364
H      0.37006518    -0.09603468    -0.96783019
H      0.31807606    -0.37402898     2.07282096
H      0.71269333    -1.66026959     0.95554051
H      4.35577425     0.45160793     1.07494914
H     -1.64968045    -0.38593672    -1.99292199
H     -3.07517769    -0.85685875    -1.12836296
      17
Molecule       7293 -1698.04752574   CC(CC#N)C(C)=O
C     -0.01097156     1.51470607    -0.12320555
C     -0.00735945    -0.02225685     0.00416318
C      0.74911618    -0.49125492     1.26606712
C      2.15131631    -0.08509022     1.25849267
N      3.25930693     0.24310249     1.23192417
C     -1.44996164    -0.53890495     0.05790363
C     -2.17502444    -0.67549321    -1.26638197
O     -1.97446768    -0.82144331     1.11080172
H      1.01392000     1.89371196    -0.15200294
H     -0.51582811     1.84050476    -1.03636974
H     -0.52262633     1.97029871     0.73076604
H      0.47997310    -0.44039370    -0.88481605
H      0.25510717    -0.09081753     2.15642792
H      0.69829118    -1.58130783     1.35404195
H     -1.74701332    -1.51770120    -1.82383404
H     -3.23463828    -0.86464344    -1.09194636
H     -2.04788982     0.21392598    -1.89087371
      16
Molecule       7294 -1593.43479466   CC(CC#N)C(N)=O
C     -0.05668257     1.63709935     0.15427588
C     -0.04631847     0.10446325     0.00918183
C      0.77482411    -0.57845093     1.12465871
C      2.16738403    -0.14107401     1.14440107
N      3.26794796     0.21217206     1.14137297
C     -1.48456768    -0.42360447     0.08627812
N     -2.13835689    -0.48982916    -1.10646380
O     -2.00641381    -0.73213620     1.14085299
H      0.96182368     2.03325436     0.13010824
H     -0.62541851     2.10310378    -0.65528041
H     -0.51958898     1.92576061     1.10302063
H      0.39040680    -0.15855927    -0.96130927
H      0.30381948    -0.36903781     2.08972650
H      0.75108004    -1.66614667     1.00061298
H     -1.70891817    -0.22437054    -1.97494314
H     -3.10704539    -0.76532983    -1.10746301
      17
Molecule       7295 -1665.50425717   CN(CC#C)C(C)=O
C     -0.38503498     1.33288450     0.12304784
N     -0.11998539    -0.08178599    -0.05869004
C     -0.06096290    -0.88826420     1.15880326
C     -1.33281485    -0.93041794     1.87961837
C     -2.37455659    -0.95117591     2.47847320
C      0.13937025    -0.70414027    -1.25872079
C      0.09428211     0.15338828    -2.51551679
O      0.39549458    -1.89518356    -1.32328559
H     -0.53329801     1.82813913    -0.83393525
H     -1.29055821     1.46912727     0.72431243
H      0.44639100     1.82857707     0.64394750
H      0.23842601    -1.89199403     0.84755642
H      0.72106714    -0.49362789     1.82366925
H     -3.29543267    -0.98869625     3.00616350
H      0.81879914     0.97265539    -2.47932634
H      0.33414368    -0.49717221    -3.35552782
H     -0.89724322     0.58865417    -2.67447881
      16
Molecule       7296 -1554.75385597   CN(CC#C)C(N)=O
C     -0.45077650     1.31973258     0.01373781
N     -0.15804357    -0.09618254    -0.10389615
C     -0.08513718    -0.89390376     1.11513726
C     -1.33155737    -0.89279545     1.88075005
C     -2.34755610    -0.87142890     2.52237703
C      0.12362206    -0.72626403    -1.29823850
N      0.13028219     0.09961792    -2.41692556
O      0.31171870    -1.92857505    -1.39054293
H      0.45570601     1.93732877     0.10632799
H     -1.02932280     1.66276587    -0.84717592
H     -1.06365098     1.48017320     0.90418519
H      0.16773012    -1.90861005     0.79773868
H      0.73161983    -0.53231894     1.75754437
H     -3.24891626    -0.87481606     3.08395036
H      0.45768167     1.04756868    -2.31708991
H      0.50374690    -0.38039515    -3.22174167
      16
Molecule       7297 -1582.71191285   CN(CC#N)C(C)=O
C     -0.32495260     1.37024472     0.13650967
N     -0.08425457    -0.05275003    -0.02942713
C     -0.01595320    -0.84387898     1.18715917
C     -1.29142365    -0.85801690     1.91864227
N     -2.29238721    -0.84286743     2.49541370
C      0.10386787    -0.71326462    -1.22876697
C      0.03601482     0.11577596    -2.50038082
O      0.31884297    -1.91173498    -1.26501513
H     -0.39209558     1.86422514    -0.82970492
H     -1.26357624     1.54190018     0.67629016
H      0.48781961     1.83873704     0.70728151
H      0.25192184    -1.86167117     0.89252155
H      0.76178337    -0.45716359     1.85910033
H      0.79433280     0.90450482    -2.51465433
H      0.21217530    -0.56182382    -3.33462672
H     -0.94358981     0.58733397    -2.62441945
      15
Molecule       7298 -1472.01359493   CN(CC#N)C(N)=O
C     -0.35667988     1.36120907     0.05913454
N     -0.12104046    -0.06800219    -0.05112753
C      0.01134956    -0.84764116     1.16337255
C     -1.20324073    -0.81292106     1.99228869
N     -2.14944618    -0.75327904     2.65256759
C      0.04319923    -0.74114656    -1.25083463
N      0.00090480     0.05276922    -2.38390845
O      0.17472031    -1.95167573    -1.31272938
H      0.57495038     1.94492325     0.08878346
H     -0.97205705     1.70789891    -0.77375768
H     -0.91429560     1.56403055     0.97729556
H      0.21701583    -1.87659048     0.85734630
H      0.85161726    -0.49496294     1.77728744
H      0.34527087     0.99822430    -2.33990403
H      0.27830454    -0.45612022    -3.20910901
      15
Molecule       7299 -1493.20396219   NC(=O)C(O)CC#C
N     -1.04918138     1.08068048    -0.05725540
C     -0.28421533    -0.03027839     0.02335761
O      0.93722874    -0.01420111     0.05590723
C     -1.01630123    -1.38852372     0.04109306
O     -0.05419563    -2.40136773     0.06023058
C     -1.94692765    -1.55625283     1.27476618
C     -3.16602169    -0.75975952     1.22103331
C     -4.16572562    -0.09438877     1.13819239
H     -0.59077062     1.97527362     0.01205035
H     -2.04852280     1.03039539     0.07144329
H     -1.63611158    -1.46085246    -0.86564281
H      0.79670859    -1.92544006     0.07237478
H     -2.20430348    -2.61999968     1.32071014
H     -1.37845602    -1.33238708     2.18508759
H     -5.06630893     0.46706342     1.09119041
      14
Molecule       7300 -1407.22135973   NC(=O)C(O)CC#N
N     -0.00265432     1.27349100    -0.08963444
C      0.04184667    -0.07779936     0.00113342
O      1.07323108    -0.71578144     0.11761232
C     -1.30926017    -0.81875435    -0.00200765
O     -1.07671246    -2.17589711    -0.21322749
C     -2.02825594    -0.58391691     1.35633430
C     -3.34262897    -1.21711325     1.39419278
N     -4.39368685    -1.69581679     1.41665711
H      0.86877754     1.77746216    -0.13985065
H     -0.84619332     1.75802951    -0.34510334
H     -1.94606219    -0.42550548    -0.80703172
H     -0.11937816    -2.28956236    -0.07911701
H     -1.40352983    -0.99877891     2.15459608
H     -2.14752249     0.48732772     1.55346273
      15
Molecule       7302 -1474.09880890   NC(CC#N)C(N)=O
N     -0.84792304     0.72929274     0.28620837
C      0.04490610    -0.35653509    -0.10931176
C      0.97899896    -0.06556012    -1.31122022
C      0.21248647     0.26774933    -2.50633236
N     -0.43582006     0.53910586    -3.42421768
C      0.90767221    -0.84652097     1.07393149
N      0.37073675    -0.58493178     2.28797596
O      1.95767758    -1.43588983     0.89470035
H     -0.33077003     1.59890334     0.38739549
H     -1.54907544     0.88797330    -0.43082154
H     -0.59197019    -1.20745535    -0.38201859
H      1.64924250     0.76778679    -1.07005804
H      1.61478769    -0.93611390    -1.49083230
H     -0.50221855    -0.08540575     2.34409095
H      0.84190283    -0.91477047     3.11344159
      16
Molecule       7303 -1570.05755690   CC(=O)C(O)CC=O
C     -0.03501370     1.44501822     0.22171777
C      0.03577607    -0.03111952    -0.08427998
O      1.07165296    -0.59208969    -0.37265209
C     -1.25098653    -0.86518366    -0.03050525
O     -0.97425857    -2.18663294    -0.40101672
C     -1.88780817    -0.82281301     1.37964626
C     -3.15273161    -1.65864930     1.43572828
O     -4.21657685    -1.23775040     1.81233335
H      0.85777038     1.94178214    -0.16000397
H     -0.93504597     1.90014510    -0.20196277
H     -0.07759272     1.59200702     1.30715205
H     -1.96007965    -0.41232582    -0.74455616
H     -0.01475277    -2.20717132    -0.55986025
H     -1.16464207    -1.24886877     2.08823882
H     -2.13664060     0.19649969     1.68620437
H     -3.02635419    -2.70649416     1.09566959
      18
Molecule       7304 -1753.80174207   CC(CC=O)C(C)=O
C      0.29152586     1.44854794     0.11674221
C     -0.04788586    -0.04919618    -0.01135216
C     -1.56490866    -0.28587691    -0.12205962
C     -2.24691875    -0.09756999     1.20988958
O     -3.10717831     0.71089608     1.44743314
C      0.70175772    -0.72519055    -1.16973976
C      2.20145140    -0.49546810    -1.24981225
O      0.13026612    -1.42424343    -1.97378875
H      1.35236730     1.61306810     0.32112861
H      0.03165119     1.98606484    -0.80139333
H     -0.28018879     1.89890512     0.93307224
H      0.32207184    -0.55282726     0.89747529
H     -2.01653011     0.38587583    -0.85716570
H     -1.73123275    -1.31610643    -0.45920967
H     -1.87726854    -0.78674164     2.00813886
H      2.40369551     0.50961908    -1.63660855
H      2.67367086    -0.56137866    -0.26453967
H      2.64147420    -1.22641314    -1.92907357
      17
Molecule       7305 -1648.74159673   CC(CC=O)C(N)=O
C     -0.16830193     1.58344054    -0.13975181
C      0.03257365     0.06538180    -0.02845924
C      0.70180847    -0.33192174     1.30321520
C      2.16669898     0.02456575     1.32023407
O      2.70846818     0.71980006     2.14065674
C     -1.23004519    -0.79747530    -0.22811771
N     -2.28955991    -0.19544101    -0.83572950
O     -1.25724299    -1.96782645     0.10359263
H      0.76933485     2.10797184     0.06563633
H     -0.48786672     1.88463467    -1.14293894
H     -0.90541177     1.94224505     0.58668025
H      0.70277835    -0.25320706    -0.84161565
H      0.20696898     0.13995125     2.15754635
H      0.60915794    -1.42079867     1.40021040
H      2.74729873    -0.41986543     0.47530167
H     -2.31790208     0.78618720    -1.04051545
H     -3.12522284    -0.74230426    -0.96411299
      17
Molecule       7307 -1652.82354582   CC(NC=O)C(C)=O
C     -0.00681477     1.48936842    -0.19271601
C      0.03735342    -0.03882803     0.00887470
N      0.71446864    -0.41024116     1.23307115
C      2.06037530    -0.34688674     1.36871325
O      2.82118357     0.10037875     0.53234680
C     -1.36461944    -0.65416513     0.03653162
C     -2.23101658    -0.46176787    -1.18952395
O     -1.75788027    -1.25832327     1.01058843
H      1.01681088     1.86695993    -0.18068893
H     -0.46088424     1.75001158    -1.15255634
H     -0.57323548     1.96996796     0.61066146
H      0.57912658    -0.47127128    -0.84434580
H      0.14293120    -0.88985005     1.91565467
H      2.40046149    -0.74574520     2.34455197
H     -2.62724866     0.55976856    -1.20374153
H     -1.65932172    -0.59978392    -2.11206410
H     -3.06797533    -1.15990005    -1.15341851
      16
Molecule       7308 -1549.13764622   CC(NC=O)C(N)=O
C      0.94428164     1.94730590    -0.03985816
C      0.20294866     0.61734795    -0.05489445
N      0.45406102    -0.08920862    -1.31570301
C     -0.39024149    -1.00550344    -1.83665004
O     -1.42339704    -1.38293483    -1.30673974
C      0.61438361    -0.26566869     1.15291341
N     -0.22932269    -1.30658580     1.37052803
O      1.59443109    -0.02225011     1.83050460
H      2.02540036     1.78385171    -0.03852950
H      0.66310711     2.55395379    -0.90516990
H      0.70405835     2.49947147     0.87070462
H     -0.87942075     0.77569241    -0.00627046
H      1.31520556     0.10569653    -1.80308940
H     -0.05167596    -1.38624393    -2.81777896
H     -0.93532430    -1.53780725     0.68155297
H      0.03156340    -1.98446718     2.06878154
      17
Molecule       7309 -1630.86071441   CC(OC=N)C(C)=O
C     -0.14730481     1.61510662     1.18489055
C     -0.08293084     0.39937771     0.26620709
O      0.62559672    -0.67965857     0.87996689
C      1.95453434    -0.75942410     0.66448217
N      2.63832490    -1.63621078     1.25858509
C     -1.48613911    -0.09244417    -0.13887050
C     -1.71656226    -1.58395471    -0.20415522
O     -2.33658310     0.72096327    -0.41311976
H      0.85119113     2.03031928     1.34662252
H     -0.78748175     2.37522382     0.73395570
H     -0.56614905     1.33146203     2.15432674
H      0.41933512     0.67071248    -0.67639418
H      2.32383140    -0.01680585    -0.05762260
H      3.61234085    -1.57396894     0.97016494
H     -0.97819004    -2.05914668    -0.85868799
H     -1.57344290    -2.02941382     0.78502768
H     -2.72598627    -1.77700753    -0.56794242
      16
Molecule       7310 -1528.21020543   CC(OC=N)C(N)=O
C     -0.83219842     1.68784006    -0.98527236
C     -0.26806406     0.54107681    -0.15418972
O     -1.33046919    -0.36750331     0.16100406
C     -1.37033396    -0.88973786     1.40657384
N     -2.12581983    -1.86940867     1.64899150
C      0.87166257    -0.16523335    -0.91141262
N      0.62181074    -1.45111624    -1.25963645
O      1.90025183     0.43293528    -1.16112945
H     -0.01467597     2.34469525    -1.28816762
H     -1.32504706     1.30002113    -1.88126500
H     -1.56240542     2.25699766    -0.40497800
H      0.17260044     0.93295145     0.77111987
H     -0.71586321    -0.36900610     2.11870954
H     -2.06930870    -2.11955214     2.63397113
H     -0.27621232    -1.86899608    -1.08300104
H      1.31095834    -1.94471166    -1.80226336
      16
Molecule       7311 -1580.91849079   CC(OC=O)C(C)=O
C      1.07749261     1.67705185    -0.47792174
C      0.28456554     0.43963535    -0.07696830
O      0.50161091    -0.62328700    -1.01801382
C     -0.46546285    -0.88961205    -1.91956752
O     -0.35572859    -1.73510721    -2.75334758
C      0.64410819    -0.05136516     1.33969675
C      0.69945431    -1.54273526     1.57631491
O      0.84019730     0.76356826     2.20925612
H      2.13356589     1.42372531    -0.60431803
H      0.70272965     2.08674276    -1.41946325
H      0.99034318     2.43004214     0.30699987
H     -0.79099827     0.67602323    -0.04984312
H     -1.35829943    -0.24582385    -1.79028786
H     -0.24243181    -2.01705035     1.27929656
H      1.47805374    -1.99446802     0.95409571
H      0.89781912    -1.73203158     2.63135559
      15
Molecule       7312 -1474.29961193   CC(OC=O)C(N)=O
C     -0.16651907     1.77146422    -0.11409900
C      0.12045959     0.27815253    -0.01344425
O      0.91683198     0.08236257     1.15109349
C      1.66443083    -1.04736288     1.22164312
O      2.28957620    -1.32725975     2.19768353
C     -1.10597497    -0.66166510     0.07281313
N     -2.26239152    -0.20375753    -0.47801965
O     -0.99309633    -1.77083554     0.55298852
H      0.77527720     2.32392483    -0.08627171
H     -0.66570150     2.01523358    -1.05688192
H     -0.78440062     2.11097329     0.72181620
H      0.68247064    -0.04625388    -0.90235924
H      1.65255634    -1.63255517     0.28693017
H     -2.39822240     0.76013122    -0.72420823
H     -3.07451814    -0.79611685    -0.40520732
      17
Molecule       7313 -1641.45558428   CN(CC=O)C(C)=O
C      0.37130453     1.26597443     0.15560928
N      0.11257204    -0.13859138    -0.11194754
C      0.19620511    -1.03060283     1.03016585
C     -1.01269664    -0.91144967     1.94520283
O     -0.97209594    -1.02126097     3.14164928
C     -0.05944381    -0.69191748    -1.36422004
C     -0.07380044     0.25419017    -2.55518919
O     -0.20188866    -1.89350990    -1.51330674
H      1.41773230     1.43204590     0.44697483
H      0.15581978     1.87635953    -0.71879061
H     -0.26268582     1.62087991     0.97639518
H      0.21502753    -2.05274184     0.63471406
H      1.10738778    -0.85580825     1.61377458
H     -1.96788892    -0.72436973     1.40126291
H      0.86559730     0.80774851    -2.64858129
H     -0.21890153    -0.35385184    -3.44705860
H     -0.88706778     0.98341412    -2.48612267
      16
Molecule       7314 -1530.87523814   CN(CC=O)C(N)=O
C     -0.04061153     1.30397063     0.18650960
N     -0.03170012    -0.12845617    -0.06564817
C     -0.15294018    -1.03348402     1.05936990
C     -1.56380059    -1.07718890     1.62463708
O     -1.82571879    -1.18656316     2.79309570
C      0.18057013    -0.67312451    -1.31910927
N      0.27377595     0.24642290    -2.35425094
O      0.32119062    -1.87013391    -1.50607851
H      0.71691826     1.80629460    -0.42165484
H     -1.01713550     1.76990093    -0.00920760
H      0.20348333     1.48282915     1.23653865
H      0.08959437    -2.03447747     0.68358391
H      0.54697280    -0.78059940     1.86391154
H     -2.35920271    -1.00795764     0.84572380
H     -0.26895391     1.09416951    -2.30570047
H      0.25574069    -0.20534762    -3.25585271
      15
Molecule       7315 -1465.48812396   NC(=O)C(O)CC=O
N     -0.03895096     1.32144707     0.06747366
C      0.02526018    -0.02500001    -0.04458914
O      1.06944351    -0.64516246    -0.16098711
C     -1.30840054    -0.79309246    -0.00218906
O     -1.06323448    -2.12342330    -0.36473085
C     -1.93686036    -0.71909031     1.41115098
C     -3.23904757    -1.49162520     1.47486619
O     -4.28334307    -1.01721631     1.84443539
H      0.81538772     1.85339252     0.03066840
H     -0.91453707     1.81416215     0.09642316
H     -2.00187395    -0.33665824    -0.72542504
H     -0.09177607    -2.19302778    -0.39174858
H     -1.22635175    -1.17634289     2.11249394
H     -2.12986205     0.31142054     1.72294327
H     -3.16304535    -2.54734043     1.14350459
      18
Molecule       7317 -1708.56081939   CN=CN(C)C(C)=O
C      1.03395120     1.26412560     0.58015724
N      0.68961593    -0.13330969     0.42721282
C      1.03216448    -0.70393565    -0.65132862
N      0.74695674    -2.04100024    -0.89049005
C      0.03157653    -2.77483202     0.15425641
C      1.10277868    -2.71166282    -2.06128465
C      1.84535508    -1.92818101    -3.13258093
O      0.82931863    -3.88347094    -2.22170596
H      1.57164575     1.69018760    -0.28300742
H      0.12340542     1.85259044     0.74263482
H      1.65752149     1.39472910     1.47228000
H      1.56734207    -0.19703825    -1.45854295
H     -0.93164225    -2.29766932     0.34948516
H     -0.10656195    -3.79482222    -0.19506477
H      0.60887785    -2.75704845     1.08161717
H      2.80189158    -1.54238522    -2.76753171
H      2.03067657    -2.61647803    -3.95626016
H      1.25858054    -1.08106888    -3.50017098
      17
Molecule       7318 -1599.21290185   CN=CN(C)C(N)=O
C      0.06096285     1.44220540     0.02203140
N     -0.03001601    -0.00330150     0.04947432
C      0.53111378    -0.63800719    -0.89189732
N      0.50347426    -2.02882469    -0.97011476
C     -0.20793700    -2.79070267     0.04840708
C      1.15779060    -2.63426648    -2.04866731
N      1.11911123    -4.01235647    -2.04340321
O      1.68410383    -2.00146932    -2.94425794
H      0.62924979     1.83573117    -0.83533470
H     -0.94593399     1.87547673    -0.00421473
H      0.53505063     1.80012489     0.94365114
H      1.08122945    -0.19321802    -1.72368891
H     -0.90343875    -3.49670137    -0.41391220
H      0.48278903    -3.33726465     0.70333391
H     -0.76096972    -2.07641481     0.65722376
H      1.02543200    -4.51707709    -1.17790306
H      1.73251900    -4.42530804    -2.72793885
      18
Molecule       7319 -1705.58767952   CCN=C(N)C(C)=O
C      0.31583751     1.62515183     0.02828168
C     -0.08594690     0.16096109    -0.20492929
N      0.64983044    -0.42583642    -1.31328809
C      1.75503108    -1.02587455    -1.07551072
N      2.38215796    -1.25839940     0.12064945
C      2.51080341    -1.62494381    -2.25092193
C      1.86140916    -1.54910188    -3.60875255
O      3.59607997    -2.13501936    -2.06069013
H      1.36692125     1.71058632     0.32410819
H      0.18167618     2.20410230    -0.88958040
H     -0.29764996     2.07407823     0.81569759
H      0.02978687    -0.41322529     0.72910169
H     -1.15099945     0.12577978    -0.46015219
H      2.18451557    -0.67621746     0.91480247
H      3.31711629    -1.63010887     0.03700786
H      1.60771218    -0.51391795    -3.84941005
H      2.53619344    -1.96939706    -4.35504987
H      0.91499666    -2.09791518    -3.59945857
      17
Molecule       7320 -1603.65002130   CCN=C(N)C(N)=O
C     -0.18707443     1.63574309     0.29391434
C      0.23416034     0.17937425     0.05045403
N      0.83268165    -0.41642032     1.23436450
C      0.08396736    -1.02834942     2.07252761
N     -1.25783828    -1.26808828     2.04126012
C      0.72755447    -1.64653105     3.31224292
N      2.06713317    -1.51776686     3.33798148
O      0.04609326    -2.19084041     4.16765446
H      0.66845044     2.22499754     0.63567370
H     -0.57456529     2.08660442    -0.62523951
H     -0.96463969     1.70433594     1.06211292
H     -0.62619198    -0.40273487    -0.31926423
H      0.98440167     0.15801648    -0.74794497
H     -1.86760194    -0.71913478     1.46317947
H     -1.62923301    -1.67679445     2.88708749
H      2.50250060    -1.01863470     2.57691564
H      2.58962913    -1.86182634     4.12427040
      16
Molecule       7321 -1569.43820505   CC(=O)C(=O)CCO
C      0.00750256     1.48479889     0.00987395
C      0.03652499    -0.02338943     0.00157718
O      1.04689954    -0.68639724    -0.01166422
C     -1.34321357    -0.72990564     0.01132857
O     -2.35452973    -0.06395947     0.02429660
C     -1.32308518    -2.23765673     0.00294542
C     -2.71480164    -2.85020887     0.01285227
O     -2.54866288    -4.25884171     0.00362292
H      1.02631138     1.87220902     0.00140219
H     -0.55026353     1.85358530    -0.85683977
H     -0.53203685     1.84422899     0.89193840
H     -0.75399994    -2.57786128    -0.87120546
H     -0.73752215    -2.58724345     0.86238919
H     -3.26268658    -2.50914113     0.90353216
H     -3.27948486    -2.49953766    -0.86349163
H     -3.42115585    -4.66298594     0.00952582
      18
Molecule       7322 -1759.17134059   CCCC(=O)C(C)=O
C     -0.00720713     1.57984928    -0.01187844
C     -0.00343094     0.04953650     0.00987160
C      0.69065416    -0.55113114    -1.21164751
C      0.70981868    -2.06232968    -1.21796178
O      0.22792451    -2.75435374    -0.35008620
C      1.40065702    -2.73644499    -2.43207259
C      1.41663006    -4.24495298    -2.43132457
O      1.88376072    -2.05120007    -3.30318281
H      1.01233120     1.98091968    -0.02939285
H     -0.52726895     1.96479899    -0.89617021
H     -0.50897281     1.98534126     0.87183625
H      0.49071258    -0.31391473     0.91772531
H     -1.03001448    -0.32984931     0.06145961
H      0.22275365    -0.22042972    -2.14919305
H      1.72959535    -0.20480053    -1.30070956
H      0.39332028    -4.63075493    -2.38445408
H      1.92123366    -4.60850481    -3.32658345
H      1.91967874    -4.61375734    -1.53172745
      17
Molecule       7324 -1657.20105188   CCCC(=O)C(N)=O
C     -0.04294857     1.56419763     0.01096129
C      0.00464154     0.03451311     0.00245926
C     -1.38809473    -0.59298309     0.01231106
C     -1.37911070    -2.09984592     0.00424031
O     -0.37669148    -2.78006648    -0.00900235
C     -2.77248850    -2.77865421     0.01408228
N     -2.68101277    -4.12633378     0.00583848
O     -3.80094310    -2.12934725     0.02773618
H      0.96490682     1.98998954     0.00369009
H     -0.57463636     1.95118753    -0.86543343
H     -0.55796196     1.94188869     0.90125978
H      0.55213349    -0.32110312    -0.87751878
H      0.56862527    -0.33028702     0.86814929
H     -1.97701953    -0.27350117     0.88311021
H     -1.99331717    -0.26438472    -0.84380138
H     -1.76686803    -4.54913263    -0.00571287
H     -3.51436794    -4.68905142     0.01064517
      18
Molecule       7325 -1704.94887488   CCNC(=N)C(C)=O
C     -0.07065305     1.52521277    -0.10143440
C      0.06667814     0.01331478     0.04133682
N      0.58689117    -0.57312973    -1.17663116
C      0.72458622    -1.90792601    -1.34952086
N      0.36467260    -2.75710730    -0.45279571
C      1.34348546    -2.24786629    -2.70645496
C      1.52400273    -3.70766135    -3.05972683
O      1.67568048    -1.35697483    -3.45801528
H      0.89789329     1.99292143    -0.30991466
H     -0.75698130     1.78463484    -0.91410111
H     -0.45971814     1.96009883     0.82283055
H      0.72356000    -0.23741960     0.88598285
H     -0.90232068    -0.44728367     0.26904862
H      0.94816239     0.00833216    -1.91653098
H      0.53160999    -3.70876695    -0.76816409
H      0.56308840    -4.23238319    -3.04133524
H      1.96176118    -3.77928392    -4.05537456
H      2.17971473    -4.20208551    -2.33523316
      16
Molecule       7326 -1537.34172322   CCNC(=[NH2+])C([O-])=O
C      0.00400044     1.59982200    -0.10219305
C      0.01328126     0.08504728     0.07154923
N      0.65417983    -0.56204081    -1.06474279
C      0.76328454    -1.84199287    -1.30335066
N      0.31636520    -2.83474950    -0.56854662
H      0.53764707    -3.73575258    -0.99477070
H     -0.17837513    -2.75382903     0.30422411
C      1.51934497    -2.24617245    -2.63274812
O      1.90869715    -1.25481313    -3.26256701
O      1.57292563    -3.47257024    -2.78159846
H      1.02333645     1.98953796    -0.18064728
H     -0.54604869     1.88608415    -1.00324252
H     -0.47592841     2.07401716     0.75705676
H      0.54528018    -0.18927128     0.99235734
H     -1.01371860    -0.29293945     0.16318049
H      1.10725556    -0.03880769    -1.82126331
      17
Molecule       7327 -1656.40097730   CCNC(=O)C(C)=O
C     -0.05041070     1.32236243    -0.40691229
C     -0.07899679     0.12111668     0.54044590
N     -1.35242829    -0.57587195     0.52149855
C     -1.50857288    -1.84055260     0.07685739
O     -0.62953016    -2.57630216    -0.34144788
C     -2.98279149    -2.30695915     0.14851006
C     -3.23663962    -3.71439165    -0.31706960
O     -3.84081313    -1.55646869     0.55719528
H      0.92015687     1.82494446    -0.35203179
H     -0.21779023     1.00640898    -1.44050481
H     -0.82205237     2.05415661    -0.14485060
H      0.67528181    -0.61631363     0.25588864
H      0.14102099     0.44410265     1.56566799
H     -2.20030305    -0.11331293     0.82017952
H     -2.89334188    -3.82894295    -1.35002083
H     -2.63690101    -4.41247865     0.27553579
H     -4.29752907    -3.95026770    -0.23376027
      16
Molecule       7329 -1555.27782637   CCNC(=O)C(N)=O
C     -0.29740861     1.36591648    -0.24723117
C      0.36797801     0.06237659     0.19853772
N      1.08384784    -0.59517549    -0.87953284
C      0.74597621    -1.79436116    -1.38394555
O     -0.17334665    -2.51252219    -1.01667851
C      1.68621446    -2.20600850    -2.53997556
N      1.35165625    -3.41020228    -3.03781669
O      2.60130608    -1.49293313    -2.91601472
H      0.44146018     2.07932314    -0.62743239
H     -1.02830274     1.17846613    -1.03890331
H     -0.81344382     1.83511441     0.59602634
H      1.06130401     0.25648562     1.02632300
H     -0.37736712    -0.65414952     0.55188337
H      1.87530078    -0.15430025    -1.33084496
H      0.56396965    -3.88572646    -2.62508958
H      1.87225271    -3.81190077    -3.79823450
      17
Molecule       7330 -1638.95307652   CCOC(=N)C(C)=O
C     -0.87244981     1.07301794     0.68099848
C      0.03697421    -0.00100806     0.11716748
O      0.43163883    -0.85712785     1.20529986
C      1.24674102    -1.87675467     0.89409309
N      1.66901385    -2.10936195    -0.27746537
C      1.60859345    -2.72684370     2.11448807
C      1.03256559    -2.33310058     3.45148519
O      2.33951203    -3.67628163     1.95540981
H     -0.35456969     1.66670163     1.43969921
H     -1.19285321     1.74427979    -0.12112803
H     -1.76364362     0.63246187     1.13703671
H     -0.46166142    -0.60941878    -0.64464804
H      0.93760772     0.41763023    -0.34410034
H      2.26756578    -2.93724705    -0.23540701
H      1.37737196    -3.02770673     4.21766787
H      1.33027167    -1.30987078     3.70197766
H     -0.06105356    -2.33011499     3.40308986
      16
Molecule       7331 -1535.75286925   CCOC(=N)C(N)=O
C     -0.08888164     1.15931520     0.96397399
C     -0.05461887    -0.03794163     0.03444349
O     -1.25162629    -0.80577797     0.26252111
C     -1.39767162    -1.91915307    -0.48076808
N     -0.55624374    -2.30469174    -1.34137325
C     -2.69138918    -2.67313297    -0.17667525
N     -3.47007099    -2.11189798     0.77740048
O     -2.95303288    -3.69761553    -0.77634047
H      0.80858433     1.76704272     0.81635325
H     -0.96325159     1.78593369     0.76518260
H     -0.12001290     0.84316062     2.01075330
H     -0.02353157     0.25576225    -1.01975643
H      0.81268807    -0.68059864     0.21699746
H     -0.91293940    -3.16950855    -1.75466925
H     -3.18864462    -1.25788009     1.22595948
H     -4.33924684    -2.55619814     1.02142405
      16
Molecule       7332 -1584.60197137   CCOC(=O)C(C)=O
C      0.45010500     0.92575614    -0.26690198
C     -0.58992173     0.22477296     0.59307617
O      0.02755701    -0.46701081     1.70417897
C      0.47600020    -1.69683312     1.46352906
O      0.41216420    -2.28286839     0.40918355
C      1.11038499    -2.33035002     2.72724885
C      1.60042716    -3.74323363     2.52978475
O      1.19098442    -1.71429221     3.75787264
H      1.10872289     0.19814900    -0.74687564
H     -0.05072432     1.50387518    -1.04981054
H      1.05392851     1.61082731     0.33460316
H     -1.26850731     0.93861800     1.06424914
H     -1.16598292    -0.49647988     0.00841470
H      2.34663380    -3.77239721     1.72943395
H      2.02548484    -4.11594884     3.46172955
H      0.77678805    -4.38447254     2.20009278
      15
Molecule       7334 -1482.37063872   CCOC(=O)C(N)=O
C      0.03693358     1.48247670    -0.09755639
C      0.01591412    -0.03074889    -0.02425083
O      0.68078229    -0.53386387    -1.20586891
C      0.75644050    -1.85265311    -1.31088837
O      0.32103622    -2.64938854    -0.51115509
C      1.48569008    -2.27644891    -2.60801883
N      1.54373962    -3.62609133    -2.69421272
O      1.92868617    -1.48713168    -3.41145774
H      1.06353311     1.85700084    -0.12867013
H     -0.48603949     1.83699930    -0.98971346
H     -0.45825549     1.90049931     0.78389404
H      0.53991480    -0.41140994     0.85810245
H     -1.00229819    -0.43166614    -0.00109357
H      1.14501373    -4.18393339    -1.95724063
H      1.99730656    -4.05358719    -3.48322741
      15
Molecule       7335 -1429.88511922   C[NH2+]CC(=O)C([O-])=O
C     -0.38454857     1.34227722     0.06278145
N      0.52224764     0.17203886     0.11408427
H      0.08274169    -0.73686582    -0.33059440
H      1.39613606     0.36823977    -0.36985989
C      0.79993570    -0.43172973     1.45666549
C      0.51069882    -1.94189997     1.23752623
O     -0.05379990    -2.19543234     0.16752074
C      1.20297771    -2.91262701     2.20460304
O      0.64530628    -3.61958283     3.02075772
O      2.39203381    -2.70117076     1.84218401
H      0.04830568     2.17863037     0.61403315
H     -0.54637322     1.62662729    -0.97864833
H     -1.33684115     1.05834657     0.51265754
H      1.82725947    -0.27004496     1.77012368
H      0.10511937    -0.00756504     2.18596375
      16
Molecule       7336 -1561.18896557   COCC(=O)C(C)=O
C     -0.07366762     1.41120923    -0.07120418
O     -0.15370086     0.00340068    -0.06594910
C      0.51810716    -0.57821630    -1.13966457
C      0.38696886    -2.08847992    -1.06774815
O     -0.21107572    -2.68064124    -0.20533152
C      1.09215550    -2.85848155    -2.20922093
C      0.97849386    -4.36032639    -2.16354791
O      1.68652781    -2.24139563    -3.06356211
H      0.96806809     1.76126948    -0.00176430
H     -0.52141991     1.84224862    -0.98020938
H     -0.62676480     1.76779843     0.80029344
H      0.12650756    -0.24390651    -2.11691185
H      1.59333066    -0.32557891    -1.15496867
H     -0.07548728    -4.65591219    -2.17731375
H      1.50887965    -4.79670482    -3.00996892
H      1.38560129    -4.73726426    -1.21981182
      15
Molecule       7338 -1459.34041369   COCC(=O)C(N)=O
C      0.00933334     1.38091632    -0.03933861
O     -0.00033909    -0.02855004     0.00262397
C      0.62903494    -0.60353579    -1.10007761
C      0.58194730    -2.11174448    -0.99015716
O      0.07385646    -2.71938933    -0.08032717
C      1.25488668    -2.85302591    -2.16769144
N      1.18888619    -4.19352063    -2.02863022
O      1.76998597    -2.24631888    -3.08874415
H      1.03475281     1.78204170    -0.04747267
H     -0.51781001     1.76654716    -0.92582614
H     -0.50239001     1.73274119     0.85896692
H      0.16020823    -0.31719920    -2.05817771
H      1.68730893    -0.30202129    -1.19447237
H      0.73315975    -4.57341399    -1.21425395
H      1.59082112    -4.79525864    -2.72702272
      15
Molecule       7340 -1467.37253490   NC(=O)C(=O)CCO
N     -0.02117849     1.29476239     0.00825885
C      0.06835728    -0.05299256     0.00025769
O      1.09411303    -0.70554085    -0.01322100
C     -1.32528398    -0.72884860     0.01015156
O     -2.32914429    -0.04918773     0.02311137
C     -1.32025023    -2.23234740     0.00257986
C     -2.71605425    -2.83549175     0.01281718
O     -2.55939106    -4.24518573     0.00427007
H      0.81336498     1.85574145     0.00346591
H     -0.93405183     1.72018397     0.01980606
H     -0.75032583    -2.57413738    -0.87029921
H     -0.73388555    -2.58278656     0.86101950
H     -3.26166249    -2.49062812     0.90345605
H     -3.27845429    -2.48177674    -0.86379461
H     -3.43447357    -4.64352577     0.01038285
      20
Molecule       7341 -1873.64475548   CC(C)C(=O)CCO
C      0.03228572     1.52637472     0.08477534
C      0.02774309    -0.01538868     0.01422603
C      0.60718019    -0.51598062    -1.31265893
C      0.83157380    -0.55039389     1.20327154
O      2.03456132    -0.68690327     1.14595468
C      0.04997696    -0.87174473     2.46441415
C      0.93038638    -1.20931379     3.65751698
O      0.06785959    -1.50337015     4.74739860
H      1.05427185     1.90763644    -0.00558930
H     -0.56306081     1.94458744    -0.73243398
H     -0.38595822     1.89539724     1.02682257
H     -1.00948291    -0.35741852     0.12008252
H      1.66336001    -0.24592389    -1.38737756
H      0.53554277    -1.60496866    -1.39354521
H      0.06993269    -0.07585446    -2.15824894
H     -0.61568690    -0.03332815     2.70718214
H     -0.62026729    -1.71514794     2.24637159
H      1.57761703    -2.06076260     3.40622394
H      1.59176157    -0.35918525     3.88023048
H      0.61384362    -1.73242442     5.50495510
      18
Molecule       7342 -1689.84346695   CC(O)C(=O)CCO
C      0.03335265     1.50059620    -0.22506094
C     -0.01632981     0.00910062     0.13391634
O      0.60433413    -0.21435414     1.37066095
C     -1.44742375    -0.53861411     0.16801268
O     -1.84325852    -1.07922251     1.18223696
C     -2.30990981    -0.40315482    -1.06540182
C     -3.59326712    -1.22036122    -0.99814895
O     -4.29869877    -0.97788244    -2.20528473
H      1.06976637     1.84176426    -0.16859177
H     -0.33668461     1.68700654    -1.23730449
H     -0.55676993     2.08670494     0.48605463
H      0.50752607    -0.55465943    -0.65989058
H     -0.05163218    -0.69610618     1.90075072
H     -2.56147937     0.65702963    -1.20113762
H     -1.72876330    -0.68025643    -1.95353380
H     -3.34819165    -2.28573920    -0.87617015
H     -4.17400956    -0.92001539    -0.11559705
H     -5.12214577    -1.47341433    -2.17529496
      22
Molecule       7343 -2062.97942250   CCCC(=O)C(C)C
C     -0.05422929     1.59502094    -0.05142558
C      0.00286695     0.07390692     0.10728243
C     -1.35835206    -0.59354914    -0.08354282
C     -1.33371505    -2.11107355     0.02810994
O     -0.29775586    -2.73153630     0.11930123
C     -2.69303499    -2.82010750     0.04728754
C     -2.63151806    -4.14809725    -0.71462289
C     -3.10270920    -3.03454743     1.51918539
H      0.93354833     2.04424477     0.08996700
H     -0.40850217     1.87964322    -1.04877796
H     -0.73267607     2.04902286     0.67995751
H      0.71053749    -0.35694669    -0.60841427
H      0.39168434    -0.18686781     1.09804040
H     -2.09851862    -0.20449484     0.63055571
H     -1.77614695    -0.35221561    -1.07347861
H     -3.43334296    -2.15830888    -0.41985457
H     -1.83989059    -4.77963932    -0.30400367
H     -3.58390577    -4.68174030    -0.63835108
H     -2.41455442    -3.98978308    -1.77560416
H     -3.15774695    -2.09046956     2.07109874
H     -4.08544784    -3.51262032     1.57457906
H     -2.37762642    -3.68047362     2.02403780
      20
Molecule       7344 -1879.31116598   CCCC(=O)C(C)O
C     -0.07349151     1.52417213     0.05240410
C      0.11034929     0.01064202    -0.07847270
C      0.51435889    -0.64796079     1.24279549
C      0.64954702    -2.15508713     1.16246570
O      0.22344488    -2.80002880     0.22565166
C      1.36202437    -2.89522452     2.30118704
C      0.72354942    -2.62213984     3.67012061
O      1.37274210    -4.27180412     2.03680128
H      0.84969289     2.01309385     0.38347162
H     -0.35979822     1.96986369    -0.90483827
H     -0.85538116     1.76916782     0.78011242
H     -0.81221898    -0.45570944    -0.43757022
H      0.87052871    -0.21161486    -0.83591722
H      1.45360985    -0.22873170     1.62805755
H     -0.23320152    -0.43097151     2.02022263
H      2.39661763    -2.50547473     2.31884183
H     -0.33241862    -2.90923251     3.66504328
H      1.23523574    -3.22457740     4.42452412
H      0.80699487    -1.56925548     3.95468232
H      0.94404896    -4.36529693     1.17005071
      21
Molecule       7345 -1949.41275880   CCCC(=O)N(C)C
C      0.01431840     1.57832530     0.05483405
C      0.02434328     0.04874415     0.00521871
C     -1.38671061    -0.54419182     0.01887677
C     -1.36918555    -2.07421047    -0.03107553
O     -0.31329835    -2.68608569    -0.07544778
N     -2.58040284    -2.72525143    -0.02385951
C     -2.60171654    -4.17736785    -0.07103231
C     -3.88069502    -2.08988188     0.02597284
H      1.03244429     1.97929842     0.04419581
H     -0.51837393     2.00434718    -0.80334553
H     -0.47747146     1.94734000     0.96241352
H      0.54798629    -0.29981243    -0.89027910
H      0.58848360    -0.35602567     0.85110255
H     -1.92167678    -0.21255181     0.91864081
H     -1.96245664    -0.15585800    -0.83168813
H     -3.10371220    -4.58611987     0.81554422
H     -3.14259037    -4.52804156    -0.95963698
H     -1.57409081    -4.53410628    -0.10527467
H     -4.47816465    -2.35634577    -0.85681685
H     -4.43930487    -2.41654813     0.91393001
H     -3.79429465    -1.00645653     0.06099944
      21
Molecule       7346 -1956.94098990   CCNC(=O)C(C)C
C     -0.02755067     1.40344498     0.14146703
C      0.04437703    -0.02824201    -0.39382095
N     -1.25592258    -0.67707678    -0.44843130
C     -1.60657039    -1.71277907     0.36936862
O     -0.84264347    -2.20109697     1.18616883
C     -3.03553264    -2.23676953     0.19321583
C     -2.98195801    -3.71194747    -0.23363300
C     -3.80044644    -2.06560497     1.51500944
H      0.96909535     1.85584525     0.15804893
H     -0.66902501     2.03325238    -0.48527303
H     -0.42856283     1.41597096     1.15902950
H      0.49617911    -0.03587454    -1.39376477
H      0.66118099    -0.65263338     0.25583033
H     -1.95010065    -0.30641978    -1.07648975
H     -3.54450725    -1.65866270    -0.58946235
H     -2.41876555    -4.28971647     0.50405035
H     -3.99125655    -4.12824376    -0.31009511
H     -2.48996968    -3.83121787    -1.20429973
H     -3.27135812    -2.58514524     2.31830552
H     -3.88844500    -1.01072446     1.79462704
H     -4.80963861    -2.48085637     1.43274127
      19
Molecule       7347 -1773.14283892   CCNC(=O)C(C)O
C     -0.00331801     1.21407139    -0.51654631
C     -0.11808524     0.08104185     0.50469923
N     -1.39689661    -0.61372076     0.43845555
C     -1.53511934    -1.88047153    -0.01909088
O     -0.59870563    -2.57863882    -0.38607523
C     -2.96694503    -2.44581601    -0.06557266
C     -3.82460321    -1.72634119    -1.11733090
O     -2.88940733    -3.81728377    -0.34821786
H      0.96768196     1.71062671    -0.42490442
H     -0.09837793     0.82810129    -1.53541688
H     -0.78108815     1.97034201    -0.36389177
H      0.64685193    -0.67746422     0.32789034
H      0.02449944     0.46853702     1.52059473
H     -2.22737906    -0.11486841     0.71570161
H     -3.42440245    -2.30240363     0.92707587
H     -3.35300505    -1.79791251    -2.10196645
H     -4.80431417    -2.20776883    -1.17019752
H     -3.97356166    -0.66817556    -0.87634000
H     -1.94834020    -3.97146187    -0.54273044
      20
Molecule       7348 -1836.03999553   CCNC(=O)N(C)C
C     -0.23218541     1.50071268    -0.04858977
C      0.15791296     0.02998069     0.06424883
N      0.67120547    -0.47031649    -1.20478828
C      0.69498746    -1.83691131    -1.42886553
O      0.17881641    -2.62855298    -0.65295228
N      1.30192605    -2.23214053    -2.60651560
C      1.51591221    -3.64842393    -2.83606333
C      1.82757917    -1.30758779    -3.58826861
H      0.62948244     2.12708441    -0.30936811
H     -0.99856255     1.64446980    -0.81600963
H     -0.62406325     1.86463849     0.90571229
H      0.89139987    -0.10622322     0.87320125
H     -0.70361252    -0.58786165     0.32290104
H      1.39937554     0.08531301    -1.62444073
H      1.07049195    -3.95979080    -3.78945825
H      2.58676277    -3.89376868    -2.86343154
H      1.04231003    -4.19643891    -2.02325879
H      2.85915365    -0.98377843    -3.37497470
H      1.83467698    -1.79367902    -4.56840966
H      1.19032467    -0.42270226    -3.66763432
      21
Molecule       7349 -1941.10202339   CCOC(=N)C(C)C
C     -0.17545388     1.45321234     0.20736885
C      0.01537019    -0.04025976     0.01820542
O     -1.28670448    -0.64319853     0.00131695
C     -1.33842065    -1.98339585    -0.15143232
N     -0.27594457    -2.66554778    -0.29094478
C     -2.78818349    -2.44656762    -0.11036747
C     -2.96222935    -3.89316268    -0.57875190
C     -3.37219839    -2.23203777     1.29951160
H      0.79728389     1.95386056     0.22427252
H     -0.76746055     1.87821888    -0.60839550
H     -0.68848750     1.66596383     1.14983639
H      0.52978232    -0.27331671    -0.92007991
H      0.60654555    -0.48522672     0.82558826
H     -0.49256087    -3.65368431    -0.39530565
H     -3.33253421    -1.78655249    -0.79757091
H     -2.46972908    -4.59644887     0.10257878
H     -4.02408721    -4.15525143    -0.60354987
H     -2.55381425    -4.04639088    -1.58223213
H     -4.43577550    -2.48925238     1.31654750
H     -2.85980474    -2.86613169     2.03145495
H     -3.26179781    -1.19171945     1.61227291
      19
Molecule       7350 -1755.55061096   CCOC(=N)C(C)O
C      0.88598934     1.21417853     0.32301035
C      0.08051978    -0.03101140     0.00365211
O      0.73809138    -0.70619568    -1.08148944
C      0.16193413    -1.83913264    -1.52415613
N     -0.89383921    -2.31557272    -1.01091730
C      0.94570642    -2.41488818    -2.70622605
C      2.43641767    -2.56937073    -2.39634106
O      0.36173518    -3.62938370    -3.14748101
H      1.90655831     0.95466668     0.61917467
H      0.93855236     1.87920780    -0.54382956
H      0.41660783     1.75927536     1.14735545
H      0.01659233    -0.71074537     0.85968953
H     -0.94569872     0.20608941    -0.29561815
H     -1.15799964    -3.15035950    -1.53440077
H      0.82687003    -1.71638808    -3.54361036
H      2.58558905    -3.26548298    -1.56147668
H      2.96011362    -2.96043951    -3.27249947
H      2.87373822    -1.61057642    -2.11314820
H      0.65499583    -4.32868059    -2.55226354
      20
Molecule       7351 -1892.55036076   CCOC(=O)C(C)C
C     -0.92064350     1.10666348    -0.38437558
C      0.09572712     0.04901638     0.00094582
O      0.59580674    -0.54001565    -1.21531811
C      1.51880351    -1.51345344    -1.06367264
O      1.93143085    -1.87631395     0.01020600
C      1.92775942    -2.08733549    -2.41243042
C      3.25443986    -2.84133936    -2.30176511
C      0.79404400    -2.98547007    -2.94727598
H     -0.46171058     1.88194679    -1.00442367
H     -1.75048273     0.66586707    -0.94410525
H     -1.32476368     1.57946475     0.51570817
H      0.93569960     0.47196521     0.56109230
H     -0.34539436    -0.73744369     0.62168689
H      2.03465782    -1.23924568    -3.09877079
H      4.05867383    -2.18560029    -1.95710442
H      3.17126704    -3.66337692    -1.58599278
H      3.53887478    -3.25281323    -3.27493728
H     -0.14332385    -2.43004150    -3.03120658
H      1.05522917    -3.37347748    -3.93631448
H      0.63080600    -3.84023818    -2.28226382
      19
Molecule       7352 -1770.41882031   CCOC(=O)C(C)N
C     -0.06561069     1.49594108    -0.15460471
C      0.02303445    -0.01195386    -0.02232186
O      0.65414514    -0.52029126    -1.21624104
C      0.82193499    -1.85467380    -1.27482991
O      0.46545628    -2.61672475    -0.40952080
C      1.53901562    -2.27250399    -2.56337917
C      3.02891463    -1.91051491    -2.45414935
N      1.38810915    -3.69035988    -2.86681833
H      0.92933590     1.93884257    -0.25464514
H     -0.65675273     1.77727797    -1.03063320
H     -0.54335625     1.91911041     0.73402754
H      0.61519802    -0.31431396     0.84714757
H     -0.96384173    -0.47445632     0.07855423
H      1.10305447    -1.69168311    -3.38385095
H      3.53754908    -2.18342417    -3.38132417
H      3.16048647    -0.84188456    -2.26873943
H      3.49753518    -2.46343637    -1.63236456
H      1.63469479    -4.22077043    -2.03347539
H      0.40488490    -3.89815791    -3.02116024
      18
Molecule       7353 -1707.63273288   CCOC(=O)C(C)O
C     -0.16101053     1.44756657     0.04310016
C     -0.02812358    -0.06208641     0.03386191
O     -1.36291530    -0.61830503    -0.01215499
C     -1.44610192    -1.95042634    -0.01884603
O     -0.49545430    -2.69921007     0.01234397
C     -2.88563294    -2.45244990    -0.06876664
C     -3.59560432    -1.99631396    -1.35018156
O     -2.88683647    -3.85447599     0.03434520
H      0.83213127     1.90490125     0.07702748
H     -0.67246624     1.80048771    -0.85667007
H     -0.72604992     1.78503715     0.91631341
H      0.53098056    -0.42218071    -0.83499868
H      0.47538397    -0.43827536     0.92943530
H     -3.40762109    -2.01565703     0.79697275
H     -3.06808540    -2.37290279    -2.23182367
H     -4.60944248    -2.40362772    -1.35961588
H     -3.64862274    -0.90602217    -1.40306532
H     -1.95438639    -4.11757906     0.05306908
      19
Molecule       7354 -1775.18036216   CCOC(=O)N(C)C
C      0.04794665     1.50631755    -0.07521877
C      0.03882114    -0.00876371    -0.00034221
O      0.66263418    -0.50351830    -1.19662293
C      0.73316027    -1.85678097    -1.28620772
O      0.30586581    -2.60360067    -0.42902961
N      1.33632366    -2.25858627    -2.44474064
C      1.49003196    -3.67835795    -2.69543142
C      1.84287918    -1.35887429    -3.46293583
H      1.07059173     1.88925890    -0.13980352
H     -0.50703321     1.85872867    -0.94952857
H     -0.42005105     1.92469960     0.82084559
H      0.58972215    -0.37738803     0.87058074
H     -0.97815972    -0.40781142     0.06558100
H      0.96944213    -3.96865076    -3.61751777
H      2.55034653    -3.94026022    -2.80774709
H      1.06943250    -4.22764092    -1.85514510
H      1.67372845    -0.32698608    -3.16806604
H      2.91970596    -1.51440031    -3.61330522
H      1.34146890    -1.54175102    -4.42290150
      19
Molecule       7355 -1760.52174097   CN(C)C(=O)CCO
C      0.02571401     1.41980432     0.07847048
N     -0.00073625    -0.03305830     0.06929876
C      1.29447190    -0.67852037     0.13201050
C     -1.21063460    -0.67827540     0.00377233
O     -2.26724832    -0.06489522    -0.04705970
C     -1.19929556    -2.20429604    -0.00387656
C     -2.61274698    -2.76747554    -0.07937931
O     -2.49002514    -4.18421923    -0.08100421
H      0.59334083     1.80135103    -0.77996879
H     -0.99943600     1.78176418     0.02797215
H      0.50258672     1.79179114     0.99438797
H      1.82772011    -0.39071475     1.04825461
H      1.20015502    -1.76183601     0.12138339
H      1.91817523    -0.38122639    -0.72198402
H     -0.62069277    -2.58303365    -0.85453237
H     -0.71044116    -2.59240353     0.89736473
H     -3.19952516    -2.40896304     0.77670452
H     -3.10920656    -2.39907247    -0.98685511
H     -3.37488443    -4.55683754    -0.12883750
      20
Molecule       7356 -1865.06544602   COCC(=O)C(C)C
C     -0.08478169     1.41224198    -0.09058837
O      0.11057467     0.02742033     0.07720178
C      0.56555390    -0.60116388    -1.07902560
C      0.74379808    -2.09733628    -0.85554121
O      0.46476539    -2.63793032     0.18554618
C      1.31915169    -2.87012687    -2.04656519
C      2.76079540    -3.29437738    -1.70842431
C      0.43552538    -4.08628575    -2.35921021
H      0.84916567     1.92775072    -0.36575133
H     -0.83691051     1.62884566    -0.86590765
H     -0.43813309     1.80661987     0.86467137
H     -0.13562269    -0.46997766    -1.92644044
H      1.53188894    -0.18657591    -1.42597288
H      1.34532496    -2.20495346    -2.91957309
H      3.19990050    -3.85303923    -2.54061384
H      3.40239942    -2.43026466    -1.50666301
H      2.76470184    -3.93321003    -0.82056231
H     -0.57049389    -3.78387486    -2.66710318
H      0.87233249    -4.68235984    -3.16622139
H      0.34038871    -4.71480222    -1.46992214
      18
Molecule       7357 -1683.03247917   COCC(=O)C(C)O
C     -0.88144499     1.25615431    -0.43435325
O     -1.39795839    -0.05194244    -0.31459270
C     -0.59844347    -0.88505577     0.48476140
C     -1.19607472    -2.27996679     0.59408968
O     -0.77921540    -3.05042347     1.43303219
C     -2.29914680    -2.71899330    -0.36372325
C     -1.76855356    -2.79162531    -1.80754284
O     -2.80642058    -3.96175366     0.04871311
H     -1.57055584     1.81970685    -1.06655248
H     -0.80639024     1.75140786     0.54546110
H      0.11600772     1.25692676    -0.89980901
H      0.42004898    -0.98757446     0.06967062
H     -0.48557021    -0.48953551     1.50655960
H     -3.09255299    -1.95891510    -0.32309968
H     -0.92876639    -3.49085721    -1.87023708
H     -2.56763067    -3.16298150    -2.45360125
H     -1.45427838    -1.80724004    -2.16094629
H     -2.21073117    -4.26271150     0.75325413
      19
Molecule       7358 -1750.48849207   COCC(=O)N(C)C
C      0.03745374     1.39389699     0.03722885
O      0.04749909    -0.01292844     0.05639267
C      0.63561866    -0.55862068    -1.08573140
C      0.59591972    -2.09098593    -0.96759472
O      0.10993855    -2.63169967     0.00490963
N      1.13840818    -2.79595518    -2.01599031
C      1.12174151    -4.24788461    -1.96685578
C      1.72224767    -2.22047128    -3.21011298
H      1.05601757     1.81251110    -0.00950459
H     -0.53363787     1.79011437    -0.81820018
H     -0.43818820     1.72500533     0.96305028
H      0.10118442    -0.23874781    -1.99814515
H      1.68087848    -0.21780684    -1.19447780
H      0.54794254    -4.65785824    -2.80812278
H      2.14220129    -4.64809742    -2.02241938
H      0.66069666    -4.55253318    -1.02900450
H      1.72915021    -1.13296900    -3.17302678
H      2.75943078    -2.55961764    -3.33486869
H      1.16337184    -2.52561210    -4.10561677
      18
Molecule       7359 -1690.01163948   CC(=O)C(O)CCO
C      0.01684771     1.41349445     0.10297101
C      0.04785354    -0.08823538    -0.05428369
O      1.07940497    -0.70193453    -0.23316867
C     -1.26917016    -0.86820504     0.01069775
O     -1.01666344    -2.23337265    -0.19146627
C     -2.00445762    -0.63560465     1.34115115
C     -3.30235397    -1.43059685     1.41590513
O     -3.92237305    -1.11784229     2.65463761
H      0.95896434     1.83848552    -0.24541814
H     -0.82347232     1.85548071    -0.44077897
H     -0.11387267     1.66797339     1.16101006
H     -1.90461530    -0.48136240    -0.80776416
H     -0.05284756    -2.29577259    -0.30206148
H     -1.35687693    -0.93346009     2.17382915
H     -2.23783236     0.42792524     1.46432409
H     -3.95041058    -1.15923068     0.56523192
H     -3.07592455    -2.50110585     1.33051812
H     -4.67957874    -1.69992810     2.76500892
      20
Molecule       7361 -1871.64864785   CC(CCO)C(C)=O
C     -0.08095081     1.54560254     0.09367816
C      0.02074049     0.00767382    -0.01091786
C      0.70253094    -0.46542754    -1.30330873
C     -0.03820475    -0.08208880    -2.57890702
O      0.62225934    -0.72371945    -3.66001508
C      0.79459980    -0.49147388     1.21555439
C     -0.03178222    -0.86536416     2.43323122
O      2.00177561    -0.56581762     1.21589299
H      0.91250243     1.99757184     0.01179782
H     -0.71284379     1.95503772    -0.69867477
H     -0.51430024     1.85581836     1.05017450
H     -0.99680358    -0.40325234     0.03872652
H      1.72408836    -0.07574973    -1.33821836
H      0.79215813    -1.55777765    -1.28865198
H     -1.09226932    -0.40284703    -2.51142154
H     -0.03914254     1.01031168    -2.71317064
H      0.19901520    -0.44714648    -4.47787083
H     -0.77155212    -0.09135692     2.66373022
H     -0.59294051    -1.78352100     2.22010597
H      0.61816138    -1.03272574     3.29292532
      19
Molecule       7362 -1767.62012808   CC(CCO)C(N)=O
C      0.29023082     1.83746697    -0.04582168
C      0.04732867     0.32477158     0.06191788
C      0.53128988    -0.45897897    -1.17815425
C     -0.21423796    -0.12985279    -2.47355722
O      0.15885090    -0.98994521    -3.53945697
C      0.80331183    -0.21812552     1.27955114
N      0.07379828    -1.00584468     2.12176715
O      1.98053424     0.02277685     1.47061703
H      1.36250342     2.03468180    -0.12322341
H     -0.21447703     2.26509632    -0.91574342
H     -0.08038142     2.35632836     0.84371644
H     -1.02830786     0.14084252     0.18919709
H      1.60522006    -0.27107519    -1.30578932
H      0.42003161    -1.53515931    -0.99857000
H     -1.29116376    -0.28352873    -2.33639394
H     -0.07174618     0.92502348    -2.75075369
H      1.09489226    -0.84950851    -3.71483423
H     -0.89023437    -1.23015382     1.95272113
H      0.54220185    -1.43034544     2.90581620
      22
Molecule       7363 -2061.45708453   CCCC(C)C(C)=O
C     -0.12394475     1.57864409     0.03724397
C      0.02717160     0.05621446    -0.03984547
C      0.73443358    -0.52443796     1.18979081
C      0.83485540    -2.05887221     1.20993583
C      1.70174950    -2.62067493     0.06196856
C      1.43839173    -2.54539104     2.53177038
C      0.93111778    -3.87502181     3.06302077
O      2.28534749    -1.90840143     3.11592573
H      0.85314830     2.06882343     0.10965734
H     -0.63158517     1.97535895    -0.84752246
H     -0.70587841     1.87466593     0.91717736
H     -0.96496413    -0.40442561    -0.14338471
H      0.57964471    -0.20329819    -0.95072314
H      1.74377712    -0.10729433     1.27909225
H      0.20019586    -0.19834531     2.09169459
H     -0.17103335    -2.49108759     1.11622950
H      2.70985555    -2.19611791     0.10525605
H      1.79258381    -3.71024094     0.11963425
H      1.26789518    -2.37984019    -0.91167707
H      0.91204194    -4.63699817     2.27680495
H      1.55095195    -4.20900067     3.89604146
H     -0.10283919    -3.75368135     3.40886074
      21
Molecule       7364 -1956.86882631   CCCC(C)C(N)=O
C     -0.07654864     1.47671689    -0.34805327
C      0.00616017    -0.01186005     0.00380562
C     -1.37325553    -0.67846619     0.05283594
C     -1.35103201    -2.20080004     0.32064135
C     -0.80619468    -2.55967048     1.70999981
C     -2.78672506    -2.72033616     0.19569811
N     -3.06092502    -3.42210623    -0.94324196
O     -3.63544989    -2.49623112     1.03840833
H      0.91630797     1.93653200    -0.37368482
H     -0.53965338     1.62735517    -1.32960629
H     -0.67832218     2.02262661     0.38677143
H      0.63492458    -0.52843647    -0.73427903
H      0.51307003    -0.12526851     0.96888359
H     -1.99436361    -0.20471525     0.82267995
H     -1.88371319    -0.49876848    -0.90322057
H     -0.72383626    -2.67609177    -0.44634541
H      0.20763359    -2.17752762     1.85250886
H     -1.45730373    -2.13986336     2.48103219
H     -0.77761113    -3.64467667     1.85200952
H     -2.35665232    -3.64555647    -1.62303446
H     -3.99538867    -3.77340373    -1.07573677
      20
Molecule       7366 -1879.33375632   CCCC(O)C(C)=O
C      0.05454114     1.52940184     0.13189083
C     -0.05259269     0.00844024    -0.00050865
C      0.79012217    -0.54826017    -1.15283191
C      0.62696480    -2.07258343    -1.31074974
O     -0.71868318    -2.41379890    -1.51098704
C      1.47038838    -2.61901805    -2.46587096
C      2.96820277    -2.42115100    -2.43540061
O      0.91233988    -3.19581359    -3.37664406
H      1.08877213     1.84424469     0.31261426
H     -0.28828977     2.03126661    -0.77983633
H     -0.55489366     1.89854128     0.96254130
H      0.26301110    -0.46806127     0.93739006
H     -1.09473147    -0.28477958    -0.16012677
H      0.49121416    -0.06914179    -2.09461710
H      1.84809742    -0.30731158    -0.98792306
H      1.00079441    -2.55437125    -0.38839374
H     -0.73367454    -2.88198103    -2.36252110
H      3.20713566    -1.39181327    -2.72662866
H      3.37261635    -2.57462322    -1.43049912
H      3.44267369    -3.10245234    -3.14283219
      19
Molecule       7367 -1774.47504152   CCCC(O)C(N)=O
C     -0.07702413     1.59581269    -0.00240525
C     -0.02760499     0.06612227    -0.01137480
C      0.73650270    -0.49855678    -1.21270216
C      0.72440579    -2.03911247    -1.24213311
O     -0.58809716    -2.53454014    -1.27988626
C      1.47510065    -2.58109351    -2.46955956
N      2.81468365    -2.38062326    -2.50728506
O      0.86028798    -3.14878601    -3.35857548
H      0.92931248     2.02921446     0.02973296
H     -0.57253760     1.98077762    -0.90061440
H     -0.62746811     1.96994155     0.86638921
H      0.44032496    -0.29412364     0.91498045
H     -1.04176582    -0.34508883    -0.02368220
H      0.28575822    -0.13607511    -2.14565560
H      1.77359768    -0.13604445    -1.20038531
H      1.22667915    -2.41374891    -0.33421958
H     -0.66321403    -2.95577314    -2.15403802
H      3.31404447    -1.97042388    -1.73804025
H      3.33696067    -2.74088581    -3.28905565
      21
Molecule       7368 -1950.42869663   CCCN(C)C(C)=O
C      0.37655512     1.43699048     0.05335445
C      0.12951129    -0.07314828     0.08336606
C     -1.36366563    -0.41710174     0.01316965
N     -1.63353769    -1.85238829     0.08080104
C     -1.82268693    -2.41633006     1.40272123
C     -1.65018481    -2.55941501    -1.09459612
C     -1.95753922    -4.05049242    -1.02619395
O     -1.43209830    -2.01422520    -2.16608550
H      1.44589057     1.66420394     0.09507722
H     -0.02279870     1.88407242    -0.86339945
H     -0.10283514     1.93798242     0.90230173
H      0.62752144    -0.55355864    -0.76521587
H      0.56511979    -0.50250814     0.99480175
H     -1.90360160     0.06478995     0.83794683
H     -1.77775216    -0.04746500    -0.92747748
H     -1.93060964    -3.49813151     1.35566112
H     -0.96438119    -2.19433657     2.04969154
H     -2.71943860    -2.00323649     1.88432826
H     -2.92036715    -4.25323206    -0.54713631
H     -1.98435140    -4.41831082    -2.05122964
H     -1.18714117    -4.59961520    -0.47506590
      20
Molecule       7369 -1839.84646797   CCCN(C)C(N)=O
C     -0.05025379     1.57632017     0.03286885
C      0.01726885     0.04743327     0.01018734
C     -1.37519309    -0.59472658    -0.01265452
N     -1.34597967    -2.05399480     0.00079091
C     -1.27463467    -2.73607288     1.27887322
C     -1.33062972    -2.70718948    -1.20775416
N     -1.37336100    -4.10094855    -1.13885894
O     -1.24320425    -2.12248941    -2.27647297
H      0.95101289     2.01705883     0.04005124
H     -0.57638766     1.96150859    -0.84733882
H     -0.57975979     1.94097528     0.92076773
H      0.56004090    -0.29498676    -0.87699379
H      0.57583600    -0.31282494     0.88400950
H     -1.96418996    -0.25864390     0.85034235
H     -1.90188133    -0.28527149    -0.91803642
H     -2.26596570    -2.99660760     1.68124606
H     -0.67873948    -3.64836352     1.19628008
H     -0.78241637    -2.08878391     2.00984295
H     -1.94203357    -4.52106313    -0.41903132
H     -1.53031222    -4.49691272    -2.05392464
      20
Molecule       7371 -1872.77690988   CCOC(C)C(C)=O
C     -0.85001782     0.93746495     0.12699096
C      0.11071422    -0.22366465    -0.06706367
O      0.46656164    -0.72473021     1.20943821
C      1.25885267    -1.89696576     1.19826162
C      2.72078935    -1.64693916     0.82183421
C      1.14651986    -2.57370948     2.57753749
C     -0.00198749    -2.15412761     3.46766489
O      1.94239141    -3.42632322     2.89741497
H     -0.37814207     1.73090395     0.71345957
H     -1.14638253     1.35184250    -0.84117854
H     -1.74945039     0.60934155     0.65567468
H     -0.36073363    -1.02283474    -0.66359416
H      1.00244986     0.10912205    -0.61904544
H      0.82465020    -2.62436211     0.48615583
H      3.29279624    -2.56277064     0.98060186
H      2.81953814    -1.34512190    -0.22382177
H      3.14024980    -0.85843351     1.45397289
H     -0.95488889    -2.26400097     2.94014224
H      0.00439279    -2.75872952     4.37508907
H      0.08651372    -1.09158619     3.71307809
      19
Molecule       7372 -1770.08373026   CCOC(C)C(N)=O
C      0.44320663     1.00335171     0.66729083
C     -0.12062786    -0.22649839    -0.02400652
O      0.82614942    -0.67733104    -0.97813436
C      0.48862690    -1.88800866    -1.64162408
C     -0.53842400    -1.69424729    -2.75865391
C      1.76997062    -2.53079595    -2.20398417
N      2.92193171    -1.93169683    -1.81745148
O      1.71276627    -3.51543575    -2.91703650
H      1.38027337     0.76397736     1.17864567
H      0.64049144     1.79598148    -0.06006195
H     -0.26757130     1.38213972     1.40759298
H     -0.32240273    -1.02589213     0.70763330
H     -1.07553980     0.01624613    -0.51290576
H      0.09342818    -2.60877101    -0.90680236
H     -0.19763705    -0.91923817    -3.45185183
H     -0.64648232    -2.63221375    -3.30608090
H     -1.51320742    -1.40189688    -2.35953423
H      2.88256276    -1.08554480    -1.27592780
H      3.79454017    -2.28168456    -2.17479677
      19
Molecule       7373 -1764.65263580   CN(CCO)C(C)=O
C      0.01183724     1.53298488     0.03604160
N     -0.09414149     0.08470104    -0.00577665
C     -0.12607134    -0.60586994     1.29295016
C     -1.51633325    -1.07616140     1.73805686
O     -1.93519040    -2.26751306     1.12226349
C     -0.13212019    -0.65820756    -1.14654996
C      0.07342480     0.04291111    -2.47915851
O     -0.32065766    -1.87317889    -1.11192935
H     -0.07746348     1.96083775    -0.96044215
H     -0.79021238     1.95393682     0.65347558
H      0.97162469     1.85027087     0.46479055
H      0.53876685    -1.47410098     1.24347301
H      0.27908593     0.09336247     2.03106853
H     -1.48594486    -1.25104019     2.82278816
H     -2.23576081    -0.25357914     1.56965921
H     -1.47644134    -2.32799574     0.26712820
H      0.98838132     0.64186160    -2.49887961
H      0.12950337    -0.73023250    -3.24442553
H     -0.76712390     0.70422602    -2.71383723
      18
Molecule       7374 -1654.70168166   CN(CCO)C(N)=O
C      0.00534991     1.51381336     0.01623039
N     -0.11200387     0.06712124    -0.03668517
C     -0.09140245    -0.68064368     1.22672787
C     -1.47374853    -1.09545852     1.74435412
O     -2.01989849    -2.20043630     1.07125507
C     -0.21599396    -0.63067752    -1.20697882
N     -0.01190841     0.08645425    -2.37478071
O     -0.51261292    -1.82426678    -1.24368452
H      1.05047522     1.85552389     0.06209110
H     -0.47706189     1.96396991    -0.85368291
H     -0.50807955     1.88816470     0.90622406
H      0.51759840    -1.58018588     1.09299860
H      0.40509096    -0.04435660     1.96644255
H     -1.37513507    -1.36131102     2.80663626
H     -2.14301349    -0.21641944     1.69742821
H     -1.63087597    -2.22248116     0.17916874
H      0.67546473     0.82387317    -2.37737331
H      0.02323373    -0.51780721    -3.18171346
      19
Molecule       7375 -1724.16635237   C[NH2+]CC(C)C([O-])=O
C     -0.00586476     1.58736527     0.01667323
N      0.03950739     0.09664409    -0.00941572
H      0.60159679    -0.25738078     0.76763641
H     -0.89575048    -0.29579183     0.12353444
C      0.62462497    -0.52503741    -1.29434253
C      0.62878233    -2.02697166    -1.23018346
C     -0.74551158    -2.68117931    -1.32609927
C      1.64918445    -2.51910445    -2.40612929
O      2.56226949    -1.70040531    -2.62399280
O      1.37138624    -3.62252090    -2.87741300
H      1.00867884     1.96051163    -0.12405261
H     -0.63624292     1.92589284    -0.80572720
H     -0.41011480     1.93443439     0.96892129
H      0.00379822    -0.13416266    -2.10594741
H      1.65069707    -0.16789388    -1.40550257
H      1.13320653    -2.33667129    -0.30010578
H     -1.37187806    -2.56165092    -0.42635112
H     -1.30647221    -2.29136408    -2.18412133
H     -0.59424208    -3.74730619    -1.50608931
      20
Molecule       7378 -1868.84305302   COCC(C)C(C)=O
C     -0.03054200     1.38630935     0.00911113
O      0.03385603    -0.01940040     0.00700321
C      0.63309766    -0.53789556    -1.16211534
C      0.61699260    -2.06348458    -1.06915622
C     -0.82631243    -2.60697201    -1.02139659
C      1.36707748    -2.67913566    -2.24898667
C      1.94747414    -4.06640661    -2.04083669
O      1.49138586    -2.08812837    -3.29886647
H      0.97126424     1.84115113    -0.04621928
H     -0.62570246     1.76985493    -0.83466020
H     -0.50538608     1.69184030     0.94478063
H      0.09106800    -0.21017068    -2.06204024
H      1.66780632    -0.17159559    -1.26090919
H      1.12245767    -2.35805841    -0.14037643
H     -0.84949197    -3.68984835    -0.86930483
H     -1.36445141    -2.13034903    -0.19978520
H     -1.35155523    -2.38149636    -1.95546906
H      1.21843358    -4.74198681    -1.58257224
H      2.29192458    -4.47344143    -2.99223915
H      2.79634219    -4.00088253    -1.34920027
      19
Molecule       7379 -1764.12615536   COCC(C)C(N)=O
C     -0.16526824     1.30099557     0.08148529
O     -0.00199414    -0.09320417    -0.01820134
C      0.64099680    -0.65016076     1.10774998
C      0.81835620    -2.15316330     0.87070649
C      1.70721646    -2.42701599    -0.35375280
C      1.45458137    -2.76802114     2.11819418
N      0.78329394    -3.82372330     2.66245977
O      2.49266999    -2.34291531     2.59120435
H      0.80163724     1.82048657     0.17156342
H     -0.66508344     1.63867422    -0.82978518
H     -0.78379216     1.57906261     0.94986492
H      1.62635574    -0.18928681     1.27367615
H      0.04032809    -0.47417689     2.01664401
H     -0.17576742    -2.58402164     0.70008833
H      1.75680329    -3.49737520    -0.57625751
H      1.30897591    -1.90530595    -1.22598524
H      2.72351239    -2.07178056    -0.16067018
H     -0.05093563    -4.20194166     2.25094610
H      1.19057444    -4.29098501     3.45634179
      18
Molecule       7381 -1685.59334531   COCC(O)C(C)=O
C      0.74610862     1.22638006     0.00435642
O      0.89121620    -0.15993301    -0.21171110
C     -0.07612747    -0.68207653    -1.09439764
C      0.10677454    -2.20517909    -1.24219786
O     -1.03072449    -2.72635663    -1.87345203
C      1.35649394    -2.56586357    -2.05935639
C      2.71543942    -2.30231632    -1.46857487
O      1.19711499    -3.06774404    -3.15389378
H      0.85837201     1.79814536    -0.92958511
H     -0.23637090     1.46553742     0.43863768
H      1.52761977     1.53140435     0.70398890
H     -1.09305678    -0.51723287    -0.70816025
H     -0.01669606    -0.19988031    -2.08454250
H      0.21744900    -2.62463564    -0.23021285
H     -0.70405670    -3.07574928    -2.72035514
H      2.76512751    -1.28346328    -1.07655049
H      2.86882607    -2.97196482    -0.61358648
H      3.49023828    -2.48474221    -2.21407367
      17
Molecule       7382 -1583.54085286   COCC(O)C(N)=O
C      0.74230212     1.26416599    -0.04423908
O      0.87396342    -0.12924411    -0.23089571
C     -0.11410711    -0.67125579    -1.09152214
C      0.11139300    -2.18294830    -1.21954158
O     -0.99817110    -2.75582176    -1.85126500
C      1.37386543    -2.54016625    -2.02805750
N      2.53066579    -1.98774242    -1.60267448
O      1.28073312    -3.30833866    -2.97423252
H      0.84720582     1.81235340    -0.99249593
H     -0.23337106     1.51657531     0.39574059
H      1.53300849     1.57914313     0.64044948
H     -1.11948633    -0.50841424    -0.67750442
H     -0.07720766    -0.19409726    -2.08359123
H      0.24146454    -2.58441522    -0.20080981
H     -0.61371071    -3.27836456    -2.57856456
H      2.49437500    -1.23716108    -0.92769363
H      3.36465331    -2.14438602    -2.14520699
      17
Molecule       7383 -1585.34745262   NC(=O)C(O)CCO
N      0.03152082     1.26582137    -0.03855812
C      0.04489877    -0.08705974     0.01219347
O      1.07193263    -0.74482197     0.06707773
C     -1.31829719    -0.79947162     0.00681441
O     -1.09008946    -2.17785240    -0.12704413
C     -2.11917534    -0.49806547     1.28613621
C     -3.47586766    -1.20714171     1.29222957
O     -4.23843523    -0.90592946     2.45115502
H      0.90867925     1.75998865    -0.04779794
H     -0.82144687     1.78924084    -0.12743129
H     -1.89142492    -0.43752618    -0.86386950
H     -0.12248540    -2.26982231    -0.06892110
H     -1.52580113    -0.82734194     2.14936776
H     -2.28393341     0.58053571     1.39638174
H     -4.07770813    -0.86240863     0.44312880
H     -3.32522191    -2.28707019     1.16896990
H     -3.80924318    -1.32791201     3.20200250
      24
Molecule       7386 -2170.44355662   CC(C)C(C)CCO
C      0.06148487     1.54433623     0.01797017
C     -0.00039041     0.00748754     0.02427923
C      0.79585922    -0.52070982     1.22959254
C     -1.45991850    -0.52484557    -0.00823619
C     -2.24578243     0.03228316    -1.20810840
C     -1.50216387    -2.06546289     0.01120594
C     -2.90059525    -2.67293061     0.06781658
O     -2.74647626    -4.06447945     0.31798757
H      1.09888697     1.88530383     0.09720957
H     -0.35470416     1.97958180    -0.89355675
H     -0.48748867     1.96244573     0.87093052
H      0.49730157    -0.35066966    -0.88986248
H      0.29456426    -0.26711235     2.17190618
H      0.93186818    -1.60409892     1.20409879
H      1.79247713    -0.06820236     1.25610803
H     -1.95210700    -0.16720808     0.91046592
H     -3.27857412    -0.32701922    -1.21292178
H     -2.28991550     1.12347837    -1.19754451
H     -1.78446081    -0.27596450    -2.15455473
H     -0.97974046    -2.46480479    -0.86848611
H     -0.96997484    -2.44619568     0.88729534
H     -3.48321183    -2.18824287     0.86995520
H     -3.44207955    -2.50648062    -0.87475533
H     -3.61762821    -4.47082763     0.29563098
      22
Molecule       7387 -1987.81947585   CC(C)C(O)CCO
C     -0.01486118     1.54088820    -0.04253141
C      0.01543318     0.00740057     0.02594465
C      0.84113729    -0.46060578     1.23330195
C     -1.41902525    -0.56427382     0.02772819
O     -2.16890951    -0.06512841    -1.08469509
C     -1.47929571    -2.09508111     0.07316667
C     -2.90467292    -2.63452205     0.05845577
O     -2.82824308    -4.05186739     0.13635221
H      0.99586273     1.94608648    -0.15471408
H     -0.62628502     1.88644409    -0.87828892
H     -0.44025850     1.96032254     0.87733969
H      0.50601447    -0.36746038    -0.88705632
H      1.01221552    -1.54008412     1.23209706
H      1.82052279     0.02835166     1.23753838
H      0.34094088    -0.19920977     2.17380134
H     -1.94662287    -0.16174540     0.90420495
H     -1.73990996    -0.38487197    -1.88699839
H     -0.93203289    -2.51490378    -0.78292535
H     -0.98286101    -2.46890130     0.97400795
H     -3.46417175    -2.21789432     0.91258806
H     -3.41761493    -2.30595968    -0.85527102
H     -3.72174205    -4.40190986     0.07709904
      22
Molecule       7388 -1986.53182642   CC(O)C(C)CCO
C      0.08355502     1.52828766     0.06207294
C     -0.03127894     0.00229514     0.05610566
O      0.60890362    -0.53997359     1.21120130
C     -1.48082072    -0.51981881    -0.07690125
C     -2.18934760     0.06351890    -1.31025649
C     -1.49137524    -2.05959604    -0.08659066
C     -2.84561950    -2.68070850     0.23355059
O     -2.68733897    -4.09256487     0.21040148
H      1.11963048     1.81337053     0.26322311
H     -0.21415928     1.97015501    -0.89227199
H     -0.54954163     1.96473107     0.84588926
H      0.55365648    -0.39463371    -0.78444725
H      0.16717822    -0.17327391     1.98551282
H     -2.01970474    -0.17654793     0.82255205
H     -2.31912226     1.14652399    -1.23840713
H     -1.61649417    -0.14716156    -2.22147420
H     -3.18298871    -0.37402654    -1.44109416
H     -1.16261809    -2.42625884    -1.06776810
H     -0.76858038    -2.42609135     0.64715280
H     -3.18372623    -2.33549254     1.22554738
H     -3.60711346    -2.36195050    -0.49566869
H     -3.54331155    -4.49335354     0.38697106
      20
Molecule       7389 -1802.54228505   CC(O)C(O)CCO
C      0.02209640     1.53979603    -0.01020348
C     -0.00204789     0.01440300     0.03596839
O      0.71414928    -0.48908122     1.16006583
C     -1.43979063    -0.54908250    -0.00112106
O     -2.15591368    -0.03583275    -1.12514309
C     -1.46584792    -2.07682942     0.04145575
C     -2.87357201    -2.64592601     0.15885357
O     -2.77113677    -4.06277080     0.13910794
H      1.05259527     1.90411290    -0.03045874
H     -0.51141413     1.91035041    -0.88783969
H     -0.47261662     1.95702607     0.87710324
H      0.53689447    -0.38444522    -0.83553351
H      0.38275317    -0.03543600     1.94324009
H     -1.97904675    -0.14976853     0.87109592
H     -1.78527625    -0.44664846    -1.91490595
H     -0.99897259    -2.47420562    -0.87164917
H     -0.85433567    -2.42423884     0.87859450
H     -3.33704290    -2.29284968     1.09544679
H     -3.49345787    -2.27415965    -0.66974819
H     -3.66030929    -4.42693593     0.17432217
      26
Molecule       7390 -2359.78073368   CCCC(C)C(C)C
C     -0.00154451     1.63760842    -0.00301328
C     -0.05741856     0.10711281     0.02334422
C      0.82674424    -0.49991159     1.12090603
C      0.79339018    -2.04174089     1.20874735
C      1.53747270    -2.65526061     0.01059967
C      1.34478968    -2.54928640     2.57043173
C      0.42903251    -2.16300740     3.74421624
C      1.56964272    -4.07008917     2.59886730
H      1.01798231     1.99315672    -0.19008378
H     -0.64584225     2.04857704    -0.78674199
H     -0.32745360     2.06293622     0.95295495
H     -1.09494273    -0.21773467     0.17892563
H      0.23606802    -0.27825581    -0.96027594
H      1.86756918    -0.17845750     0.96834853
H      0.51766551    -0.06294599     2.07677133
H     -0.25947848    -2.36028353     1.14964523
H      1.39296302    -3.73624993    -0.05546173
H      1.19076078    -2.22580519    -0.93346814
H      2.61558667    -2.46467373     0.08226022
H      2.32135376    -2.06585457     2.72704772
H     -0.55401311    -2.63833001     3.63898302
H      0.85647523    -2.50052102     4.69418114
H      0.26875840    -1.08501170     3.82475579
H      2.33078549    -4.39374628     1.88508927
H      1.89533517    -4.38932306     3.59444039
H      0.64205399    -4.60919177     2.36900366
      24
Molecule       7391 -2175.83574549   CCCC(C)C(C)O
C     -0.02935325     1.61146570    -0.14129514
C      0.02789398     0.09241004     0.04850011
C     -1.36340506    -0.55119862     0.07037337
C     -1.38208295    -2.09030369     0.12892550
C     -0.69565052    -2.63042578     1.39354946
C     -2.83695869    -2.60114240    -0.01048448
C     -2.95074158    -4.10643120    -0.25901994
O     -3.64915385    -2.20085815     1.09386382
H      0.97247347     2.05256102    -0.14804680
H     -0.51606929     1.87464904    -1.08708776
H     -0.59826176     2.08874451     0.66442756
H      0.62363571    -0.35428159    -0.75956798
H      0.56299094    -0.13065756     0.97919306
H     -1.94193636    -0.16130415     0.91732111
H     -1.90525978    -0.23483475    -0.83208693
H     -0.83279797    -2.46995025    -0.74561176
H     -0.71897861    -3.72372862     1.43935633
H      0.35512433    -2.33297278     1.43349794
H     -1.17699952    -2.24057135     2.29830297
H     -3.28306660    -2.08224456    -0.86843738
H     -2.56042475    -4.68732652     0.58464021
H     -3.99965376    -4.38251326    -0.39803653
H     -2.39271946    -4.40333978    -1.15307785
H     -3.40173032    -2.74357851     1.84981080
      24
Molecule       7392 -2177.03554359   CCCC(O)C(C)C
C     -0.12309276     1.56634206    -0.06675400
C     -0.05035729     0.03867702    -0.00866510
C      0.73521980    -0.48293951     1.20018368
C      0.87088952    -2.01108267     1.21793445
O      1.57365012    -2.48279157     0.06591056
C      1.46929282    -2.57775046     2.52688572
C      1.34901180    -4.10751278     2.54691963
C      2.92545119    -2.14508731     2.75802252
H      0.87729136     2.00939424    -0.13173756
H     -0.69281496     1.90557488    -0.93762848
H     -0.60631072     1.97719336     0.82707551
H     -1.06642089    -0.37682029     0.01932120
H      0.41048800    -0.35207702    -0.92238623
H      1.73661715    -0.02794499     1.20591266
H      0.24899221    -0.15593641     2.12919834
H     -0.13352396    -2.44153930     1.10671879
H      2.43450134    -2.05077648     0.05302483
H      0.86127587    -2.17239891     3.34789749
H      1.88102920    -4.54116389     1.69489611
H      1.76996875    -4.52663641     3.46648920
H      0.30258844    -4.42438016     2.48129501
H      3.58113476    -2.52168670     1.96372208
H      3.03600310    -1.05746219     2.80525431
H      3.30212480    -2.55410314     3.70062749
      22
Molecule       7393 -1993.94083072   CCCC(O)C(C)O
C      0.06041480     1.60800934    -0.07791705
C      0.04905638     0.07869634    -0.01455664
C     -1.36402876    -0.51128945    -0.02916458
C     -1.37930338    -2.04158806     0.08760675
O     -0.71794358    -2.48929344     1.26466610
C     -2.80830617    -2.61292170     0.05433694
C     -2.82430685    -4.13462453    -0.05835910
O     -3.40906948    -2.17493694     1.27953565
H      1.08214203     2.00069467    -0.06368620
H     -0.42353397     1.97397475    -0.99081078
H     -0.47483336     2.04304344     0.77370651
H      0.61970837    -0.32800418    -0.86076238
H      0.56149385    -0.26532932     0.88987125
H     -1.95587419    -0.09246709     0.79465366
H     -1.87860877    -0.22389464    -0.95695335
H     -0.81779685    -2.47075893    -0.75232518
H     -1.35052730    -2.33874260     1.97982096
H     -3.34612598    -2.17334762    -0.80047723
H     -2.21639721    -4.57662009     0.73512969
H     -3.84703328    -4.52334064     0.01644222
H     -2.42118858    -4.45533402    -1.02430402
H     -4.20287183    -2.69561620     1.43179911
      24
Molecule       7394 -2174.00530036   CCOC(C)C(C)C
C     -0.00298466     1.52581171     0.10990729
C      0.08803767     0.01445326    -0.02737747
O      0.65732904    -0.50563755     1.15602556
C      0.75722035    -1.92669828     1.21525479
C      1.98963207    -2.40790159     0.44228977
C      0.77669295    -2.30571933     2.70821444
C     -0.49131135    -1.80725444     3.41493604
C      0.95766783    -3.81480186     2.92355632
H      0.99125363     1.95743038     0.25654560
H     -0.44337203     1.96540790    -0.79020326
H     -0.62286500     1.79696066     0.96933159
H     -0.91341564    -0.41952758    -0.18834089
H      0.69487976    -0.24601769    -0.90934852
H     -0.14752879    -2.36737659     0.75921757
H      2.02191916    -3.49867785     0.37708570
H      1.98343141    -2.02088734    -0.58059490
H      2.90621746    -2.06031142     0.93040859
H      1.63944426    -1.78550183     3.14766198
H     -1.38094411    -2.32025275     3.02824863
H     -0.43961281    -2.00345389     4.49080521
H     -0.62478425    -0.73487580     3.26318580
H      0.16637788    -4.38321009     2.41918845
H      1.92004112    -4.17793246     2.55369150
H      0.90290630    -4.05539387     3.99001228
      22
Molecule       7395 -1988.75509247   CCOC(C)C(C)O
C     -0.08122853     1.51232691    -0.07563523
C     -0.02859584     0.01984933     0.20799442
O     -1.30054803    -0.53011542    -0.07349995
C     -1.38427629    -1.94644817    -0.01144437
C     -1.33467220    -2.47431085     1.42311935
C     -2.69765266    -2.33580786    -0.71945520
C     -2.77305395    -1.80775984    -2.14918507
O     -2.88790810    -3.74772230    -0.67236197
H      0.88695006     1.97579703     0.13679219
H     -0.33373534     1.69645158    -1.12381213
H     -0.84000252     1.99335734     0.54822770
H      0.73913328    -0.46608068    -0.41797951
H      0.25359484    -0.15493328     1.25752843
H     -0.54763218    -2.38417032    -0.58970125
H     -1.53476949    -3.54769922     1.42654335
H     -0.35949434    -2.30173727     1.88647036
H     -2.09815507    -1.97608664     2.02989566
H     -3.52661326    -1.91966948    -0.13392075
H     -1.95918203    -2.22540825    -2.75736001
H     -3.72332723    -2.09482066    -2.60746982
H     -2.67734322    -0.72078242    -2.16461457
H     -2.27825607    -4.14348844    -1.30526487
      24
Molecule       7396 -2167.52438257   COCC(C)C(C)C
C     -0.08945541     1.39738294     0.01465120
O     -0.06161779    -0.00750712     0.00010563
C      0.64455147    -0.53313481    -1.10642295
C      0.60770823    -2.06441865    -1.04252493
C     -0.85358200    -2.54163212    -1.03966713
C      1.44530572    -2.70576899    -2.17884158
C      2.92111644    -2.27250358    -2.14998553
C      1.36895193    -4.24098312    -2.14881160
H      0.92404563     1.82758249     0.06532038
H     -0.58792937     1.80767757    -0.87855033
H     -0.64733159     1.70660574     0.90226608
H      0.18699564    -0.18415848    -2.05075610
H      1.67842734    -0.15752301    -1.08904299
H      1.06542781    -2.35114498    -0.08429117
H     -1.31444403    -2.39102391    -2.02413876
H     -0.93764534    -3.60150784    -0.78883717
H     -1.43023875    -1.97300037    -0.30775534
H      1.01340408    -2.37112788    -3.13453850
H      3.49049514    -2.80249830    -2.92058863
H      3.05310483    -1.20249040    -2.32917853
H      3.37894332    -2.50880083    -1.18172203
H      0.35156154    -4.61032579    -2.29672181
H      1.99364261    -4.67098696    -2.93849680
H      1.73258275    -4.63236991    -1.19072930
      22
Molecule       7397 -1983.55052893   COCC(C)C(C)O
C     -0.01551796     1.39460330    -0.01396013
O      0.01903059    -0.01084831    -0.00076197
C     -1.26923006    -0.59183523     0.02511187
C     -1.12893581    -2.11389107     0.09702667
C     -0.37032742    -2.53119100     1.36463797
C     -2.52113937    -2.77004353    -0.03645409
C     -2.47313034    -4.29111479    -0.18576784
O     -3.39598108    -2.38429854     1.02488375
H      1.01815104     1.74954834    -0.03055967
H     -0.53814384     1.78339931    -0.90283962
H     -0.51706249     1.80070400     0.87910991
H     -1.84417741    -0.22619015     0.89084490
H     -1.83151614    -0.30496214    -0.88072932
H     -0.53999240    -2.42323383    -0.77719063
H     -0.94742577    -2.29477909     2.26696791
H     -0.14249410    -3.60087487     1.37448983
H      0.57082079    -1.98194775     1.42899736
H     -2.99688304    -2.35424129    -0.93403005
H     -2.05153294    -4.76825547     0.70639371
H     -3.48351622    -4.68287919    -0.33122077
H     -1.85894850    -4.58621652    -1.04269483
H     -3.11314270    -2.84764745     1.82030643
      22
Molecule       7398 -1982.73351161   COCC(O)C(C)C
C     -0.46388974     1.25978408    -0.56892543
O     -0.69627282    -0.12806659    -0.55761416
C     -0.75651122    -0.66814655     0.74306914
C     -0.95692733    -2.18394828     0.64975182
O     -0.90482586    -2.74745339     1.95742842
C     -2.21312082    -2.60767226    -0.14031116
C     -2.17806633    -4.11609779    -0.41857265
C     -3.52129459    -2.21177540     0.56129996
H     -0.43195109     1.57892299    -1.61353391
H     -1.26465692     1.81278012    -0.05230618
H      0.49325807     1.51683277    -0.08842316
H      0.17509655    -0.47087516     1.29709596
H     -1.57820767    -0.20327530     1.31833849
H     -0.08193630    -2.59627344     0.13381094
H     -1.65914629    -2.41191439     2.45361611
H     -2.16290121    -2.06926767    -1.09374207
H     -2.14125596    -4.67937851     0.51929466
H     -3.06440840    -4.43590441    -0.97574787
H     -1.29521646    -4.38969882    -1.00598482
H     -3.59010558    -1.13417509     0.74056669
H     -4.38240451    -2.49528968    -0.05152821
H     -3.63544767    -2.72836237     1.52255243
      20
Molecule       7399 -1800.12888363   COCC(O)C(C)O
C     -0.39007030     1.20391227     0.64741458
O     -0.20691529    -0.18795791     0.73812329
C      1.09841920    -0.59764615     0.38622094
C      1.19019815    -2.11774779     0.54761205
O      2.42516826    -2.58631887     0.03431601
C      1.01595361    -2.55532540     2.00996171
C      0.84690784    -4.06554659     2.14586583
O      2.20947755    -2.10273176     2.66655328
H     -0.22433252     1.57124409    -0.37777447
H     -1.42178586     1.41993178     0.93650983
H      0.29012667     1.75061557     1.31961910
H      1.32641327    -0.33786889    -0.65922266
H      1.84905439    -0.10947819     1.02833453
H      0.39509680    -2.57255535    -0.05362492
H      3.06465023    -2.44130717     0.74477644
H      0.14140693    -2.03425483     2.42152110
H      0.81813454    -4.36404543     3.20054140
H     -0.09177925    -4.39124160     1.68656415
H      1.67356210    -4.58533107     1.65408267
H      2.25106842    -2.51048428     3.53605843
      14
Molecule       7400 -1449.59581915   CC(=O)C(=O)C(C)=O
C      0.36999049     1.27177143     0.33406505
C     -0.21227868    -0.10574550     0.17131252
O     -0.89856218    -0.67856843     0.98278671
C     -0.00259183    -0.79545636    -1.19214702
O     -0.03599115    -0.17763229    -2.22939824
C      0.25205474    -2.31625700    -1.16027786
C     -0.36023272    -3.13229836    -2.26583520
O      0.99186594    -2.73680229    -0.30387784
H      0.12690608     1.88324018    -0.53966245
H     -0.00183389     1.73119787     1.25028905
H      1.46362487     1.19823227     0.37629544
H     -0.17610236    -2.64913306    -3.22969758
H      0.04159612    -4.14577207    -2.25179014
H     -1.44814218    -3.16535540    -2.12949779
      13
Molecule       7402 -1346.38619924   CC(=O)C(=O)C(N)=O
C      0.74259396     0.89078869     0.29354532
C     -0.47322805     0.07632747    -0.05547754
O     -1.50739969     0.06029088     0.56444418
C     -0.39951725    -0.79185153    -1.32911711
O     -0.85681597    -0.43354018    -2.38696599
C      0.26392006    -2.16657723    -1.13697792
N      0.15274200    -2.95947357    -2.22056982
O      0.82707413    -2.42845077    -0.08992023
H      1.04508335     1.50824513    -0.55981086
H      0.53334683     1.52051769     1.15977263
H      1.56733574     0.20457529     0.51532624
H     -0.32454388    -2.60762008    -3.03539507
H      0.55720967    -3.88084081    -2.22019300
      12
Molecule       7405 -1241.73205252   NC(=O)C(=O)C(N)=O
N     -0.01459367     1.27144611    -0.20257900
C      0.01636747    -0.01251293     0.23402647
O      0.93977007    -0.55794022     0.79700949
C     -1.31807390    -0.74596895     0.01052264
O     -2.37446312    -0.15491393     0.02340449
C     -1.24932042    -2.26450366    -0.23021359
N     -2.35102868    -2.91463744     0.22109750
O     -0.31255147    -2.75992486    -0.81684470
H      0.75348793     1.87837840     0.03520735
H     -0.89901789     1.67869857    -0.46008424
H     -3.15554774    -2.37690230     0.50031363
H     -2.47098487    -3.88431742    -0.02424363
      16
Molecule       7406 -1574.00772900   CC(=O)C(O)C(C)=O
C     -0.01533203     1.40711813     0.12348355
C      0.08840477    -0.09572308     0.03822296
O      0.28037197    -0.79769987     1.00504331
C     -0.07430173    -0.78407541    -1.33119595
O      0.19767481    -2.14290006    -1.21539773
C     -1.53060511    -0.55125855    -1.83792405
C     -1.71976034     0.49497999    -2.91720146
O     -2.43439608    -1.20650476    -1.38748679
H      0.61197143     1.88957327    -0.63278928
H     -1.05003507     1.71791202    -0.06310675
H      0.27745989     1.73963283     1.11993116
H      0.62580879    -0.31674601    -2.04011350
H      0.20503464    -2.32238163    -0.26050659
H     -1.19947801     1.42671667    -2.67061259
H     -1.27629897     0.12561501    -3.85013553
H     -2.78196740     0.68607279    -3.07361206
      15
Molecule       7407 -1477.86512073   CC(=O)C(O)C(N)=O
C      0.81086470     0.98717850     0.40190172
C      0.09608063    -0.26116669    -0.02516067
O      0.65469154    -1.26352596    -0.42082660
C     -1.44537628    -0.27807801    -0.00086807
O     -1.90493706    -1.45654062    -0.60391240
C     -1.96483524    -0.11343224     1.45198561
N     -2.63197656    -1.19800114     1.89974601
O     -1.76563431     0.90323303     2.09149874
H      1.87608996     0.78703707     0.52274980
H      0.67515688     1.75175466    -0.37310443
H      0.36040721     1.38323814     1.31566076
H     -1.80695675     0.60771668    -0.54271955
H     -1.09131163    -1.95912779    -0.79804321
H     -2.82054593    -1.94820093     1.25465845
H     -3.06749466    -1.16543391     2.80602475
      18
Molecule       7408 -1760.93777975   CC(C(C)=O)C(C)=O
C     -0.02630858     1.72265756     0.66711743
C     -0.08287675     0.28661667     0.11734624
C      0.69064158    -0.65045896     1.05536895
C      2.18647086    -0.75975003     0.82936585
O      0.12996278    -1.25170176     1.94308960
C     -1.53638798    -0.18149655    -0.07762736
C     -1.73882678    -1.59984900    -0.57266207
O     -2.46404381     0.56169975     0.13447913
H      1.00389835     2.08413975     0.72893184
H     -0.59481203     2.39144334     0.01854976
H     -0.47528079     1.76483708     1.66220515
H      0.40236333     0.25915586    -0.86904655
H      2.64643738     0.22794409     0.72483271
H      2.64922762    -1.30506165     1.65260796
H      2.37200252    -1.29600172    -0.10943290
H     -1.03881747    -1.84850351    -1.37747957
H     -1.54771526    -2.29080172     0.25433945
H     -2.76615975    -1.72470125    -0.91667094
      17
Molecule       7409 -1659.05032228   CC(C(C)=O)C(N)=O
C      0.24103002     1.39041705    -0.44766483
C      0.13154581    -0.10235270    -0.04870278
C      0.51947802    -0.24376119     1.42202733
C      1.90994196    -0.76950426     1.70130644
O     -0.23353840     0.07110292     2.32256305
C     -1.27159092    -0.62971093    -0.41349680
N     -2.26389883    -0.28719797     0.44833289
O     -1.44715044    -1.24492872    -1.44749848
H      1.26049765     1.76192588    -0.30404038
H     -0.02089257     1.50807044    -1.50206858
H     -0.43725084     1.99952193     0.15452117
H      0.82170001    -0.68045022    -0.66730667
H      2.65750182    -0.20828705     1.12989320
H      2.12959280    -0.71201698     2.76781122
H      1.97713282    -1.81151703     1.36625372
H     -2.01637415     0.03913009     1.37281825
H     -3.17839785    -0.67325697     0.27638908
      16
Molecule       7411 -1555.28661151   CC(C(N)=O)C(N)=O
C     -1.05121668     1.37781853    -1.24349860
C     -0.21250860     0.50295299    -0.28555915
C     -1.11228807    -0.55429792     0.35121481
N     -1.32886267    -0.41097510     1.68346362
O     -1.62869499    -1.45695315    -0.29427823
C      0.98808770    -0.09640205    -1.05120079
N      0.69294582    -1.16815246    -1.82763657
O      2.08448375     0.42662317    -0.98823543
H     -0.40648150     2.10761854    -1.73952158
H     -1.53323115     0.75690729    -2.00166499
H     -1.82840556     1.91807069    -0.69452331
H      0.23717499     1.13943539     0.48030085
H     -0.87611036     0.30080378     2.22850011
H     -1.91462057    -1.08521511     2.14952511
H     -0.19396464    -1.63844010    -1.69835788
H      1.45159370    -1.62239988    -2.30916397
      18
Molecule       7412 -1710.37306673   CN(C(C)=N)C(C)=O
C     -0.32681289     1.44830765     0.06960588
N     -0.04004045     0.01189649    -0.02032478
C      0.04646048    -0.64430115     1.23319423
C      0.25470100    -2.13868876     1.29280125
N     -0.07838863     0.10420134     2.26171485
C      0.19086279    -0.61697231    -1.24421870
C      0.07671515     0.23261735    -2.50398651
O      0.47451305    -1.79472758    -1.34086737
H      0.49918464     1.97402034     0.55573469
H     -0.49100017     1.86242901    -0.91967479
H     -1.21442761     1.60562158     0.68404105
H      1.21614313    -2.42910025     0.86732889
H      0.21010441    -2.44589890     2.34103747
H     -0.50282230    -2.67782144     0.72185254
H     -0.01704084    -0.45811063     3.10793857
H      0.78537543     1.06589462    -2.50685262
H      0.29868721    -0.42708191    -3.34191921
H     -0.92828881     0.64566072    -2.63264894
      17
Molecule       7413 -1606.04083238   CN(C(C)=N)C(N)=O
C     -1.17383360     1.06215976     0.22101022
N     -0.26539084    -0.07846654     0.08052740
C      0.56339026    -0.43303408     1.13947116
C      0.44351451     0.42403478     2.38439840
N      1.37774121    -1.42470300     1.06336614
C     -0.33244518    -0.73930712    -1.19898895
N      0.49010151    -1.79269808    -1.36093724
O     -1.10172853    -0.33578640    -2.05384616
H     -1.89266728     0.90605082     1.03076951
H     -0.62664165     1.99111487     0.40646268
H     -1.71250243     1.14973666    -0.71898511
H     -0.56903456     0.39890440     2.79736321
H      1.13355802     0.05605112     3.14513929
H      0.68425178     1.47118505     2.17935282
H      1.89795480    -1.53257063     1.92773162
H      1.10779035    -2.07116393    -0.59930612
H      0.44376220    -2.25245583    -2.25306749
      17
Molecule       7414 -1650.70256382   CN(C(C)=O)C(C)=O
C      0.07694205     1.40454562    -0.02857877
N      0.08285068    -0.05946402    -0.00298485
C      0.18028958    -0.74185716     1.24045165
C     -0.13142768     0.07996390     2.48637161
O      0.49096729    -1.90127763     1.32295773
C     -0.11122883    -0.78244578    -1.20797815
C     -0.05712869     0.03395171    -2.49343282
O     -0.32567500    -1.96729859    -1.23372159
H      0.53772716     1.79547013     0.87595591
H      0.66543924     1.77322850    -0.86872642
H     -0.93571115     1.81933739    -0.10671245
H     -1.00790660     0.72224680     2.36570491
H     -0.30065741    -0.62955140     3.29597698
H      0.71650623     0.71455529     2.76587605
H      0.92537116     0.49499099    -2.63838460
H     -0.25035373    -0.65689325    -3.31301833
H     -0.80503433     0.83233538    -2.51265734
      16
Molecule       7415 -1556.56735833   CN(C(C)=O)C(N)=O
C     -1.07849718     1.19278410     0.35141486
N     -0.22080291     0.04926013     0.02477473
C      0.52437951    -0.57190192     1.01452603
C      0.39442468    -0.00360115     2.41558906
O      1.25993753    -1.52923130     0.81425471
C     -0.23259728    -0.34290374    -1.36691215
N      0.55024977    -1.39204505    -1.68349385
O     -0.92048852     0.26465421    -2.16425528
H     -1.55574067     1.50378451    -0.57461386
H     -1.84812400     0.91653566     1.07719425
H     -0.49373003     2.02548309     0.75153875
H     -0.63705400    -0.05336699     2.77677591
H      1.03515807    -0.59471485     3.06837116
H      0.70336174     1.04511648     2.45569105
H      1.09696520    -1.85003756    -0.96463425
H      0.54929486    -1.67273673    -2.64824568
      15
Molecule       7416 -1432.92414758   CN(C(N)=O)C(N)=O
C     -0.32416069     1.44170881    -0.01990550
N     -0.04985229     0.00610819     0.00875445
C     -0.16261563    -0.71327133     1.23447916
N      0.26055510     0.02642867     2.32924267
O     -0.62975792    -1.81751599     1.33318441
C      0.21412967    -0.70645714    -1.17731210
N      0.08166953     0.04671151    -2.33417682
O      0.52182584    -1.87446124    -1.20663920
H      0.56463343     2.03400017    -0.27781752
H     -1.11850325     1.66513339    -0.73950912
H     -0.66877184     1.75618958     0.96360953
H      1.04306244     0.65161631     2.20862901
H      0.28394240    -0.52126871     3.17645212
H      0.21676114     1.04341558    -2.32369909
H      0.46683624    -0.42721330    -3.13638333
      14
Molecule       7418 -1365.38655845   NC(=O)C(O)C(N)=O
N     -0.08200470     1.39412455    -0.36525805
C      0.08231013     0.09457235     0.08959664
O      1.09888860    -0.29963894     0.60475417
C     -1.20222998    -0.75526036    -0.00531621
O     -0.91249667    -2.08791079    -0.25043949
C     -1.98330618    -0.64559132     1.33093957
N     -2.30440923     0.60287163     1.74460967
O     -2.29537549    -1.66773716     1.91309611
H      0.76840634     1.93968539    -0.40012825
H     -0.72691641     1.55893127    -1.12382238
H     -1.85085743    -0.34423810    -0.79804038
H     -1.27999624    -2.56699983     0.51386863
H     -1.83972782     1.40089474     1.33936077
H     -2.72125987     0.70086200     2.65694060
      15
Molecule       7420 -1430.76049493   NC(C(N)=O)C(N)=O
N     -0.02813066     1.51616914     0.08825164
C     -0.00742515     0.07257128    -0.00301232
C      0.65208222    -0.41966583    -1.33280182
N      0.89199802    -1.75480242    -1.42348422
O      0.85536776     0.36124245    -2.23979576
C      0.71591551    -0.51413601     1.21410324
N      0.28636893    -1.76696559     1.60028395
O      1.64589208     0.04935810     1.74860038
H      0.80554901     1.79694584     0.60067625
H      0.07963560     1.87541084    -0.85886588
H     -1.03461399    -0.32563824    -0.02852682
H      0.89718020    -2.33371139    -0.59879137
H      1.36524205    -2.08525227    -2.24955556
H     -0.67067075    -2.02809726     1.41804431
H      0.67864540    -2.10827502     2.46661433
      18
Molecule       7422 -1759.00944315   CC(C)C(=O)C(C)=O
C     -0.16810859     1.58981831     0.12702130
C      0.07296986     0.06777238    -0.00206133
C      0.82729974    -0.28503182    -1.28517682
C      0.82374396    -0.41169237     1.22769071
O      2.00664062    -0.66615911     1.24838846
C      0.00006770    -0.57256943     2.53501603
C      0.78735822    -0.93547087     3.76979965
O     -1.19987713    -0.42215545     2.51711362
H      0.78224707     2.13347129     0.15323963
H     -0.73753179     1.94674157    -0.73606686
H     -0.73550871     1.83043031     1.02913320
H     -0.90958098    -0.41657885     0.01550849
H      1.82086692     0.17140381    -1.28963447
H      0.96168864    -1.36599145    -1.38448150
H      0.27638840     0.07338222    -2.15970536
H      1.34782268    -1.85956052     3.59917350
H      1.53493226    -0.16274024     3.97733129
H      0.11133439    -1.04677279     4.61767215
      17
Molecule       7424 -1657.22866229   CC(C)C(=O)C(N)=O
C     -0.07453467     1.50118136    -0.12669767
C     -0.01140196    -0.03398585     0.05425927
C      0.73840724    -0.43399727     1.32581013
C     -1.42404313    -0.57954862     0.05125000
O     -2.02064520    -0.94244182     1.04126993
C     -2.12717400    -0.65373974    -1.33119902
N     -3.39948785    -1.09418893    -1.22856328
O     -1.55920150    -0.34594534    -2.36287584
H      0.94060928     1.90723151    -0.16052049
H     -0.58064551     1.76701298    -1.05693195
H     -0.59923599     1.97146989     0.71174417
H      0.48281307    -0.43994353    -0.83540367
H      0.22869404    -0.05168925     2.21451337
H      0.80359587    -1.52125259     1.42586757
H      1.75479106    -0.02996931     1.30853374
H     -3.75318437    -1.34175488    -0.31847550
H     -3.96174695    -1.20818321    -2.05446311
      16
Molecule       7425 -1573.60675045   CC(O)C(=O)C(C)=O
C      0.08868303     1.48680329     0.13727929
C     -0.04424861    -0.04694789     0.20230157
O     -1.39497254    -0.43165203     0.24378367
C      0.63706833    -0.70014116    -0.99028697
O     -0.00715217    -1.28789518    -1.83311278
C      2.17543641    -0.62600852    -1.10309889
C      2.77468164    -1.20121964    -2.36053186
O      2.81664141    -0.14463445    -0.19825289
H      1.13220062     1.79694000     0.21974984
H     -0.33576170     1.86922333    -0.79632647
H     -0.47789450     1.91457000     0.96756283
H      0.46919633    -0.39873841     1.10870574
H     -1.57210543    -0.88924785    -0.59169276
H      2.38643256    -0.67110372    -3.23671129
H      3.86089710    -1.12100866    -2.31968259
H      2.46957601    -2.24566493    -2.47747458
      15
Molecule       7427 -1471.58688849   CC(O)C(=O)C(N)=O
C      0.00937171     1.55836920    -0.13272575
C      0.07355650     0.02467773     0.00883792
O      0.76440599    -0.34853961     1.17463655
C     -1.32265867    -0.56740431     0.02551235
O     -1.77247675    -1.09280892     1.02315124
C     -2.15752576    -0.49691772    -1.26973531
N     -3.39407595    -1.01392732    -1.10807248
O     -1.70418534    -0.02957781    -2.29722044
H      1.02797304     1.94895382    -0.07590298
H     -0.43477617     1.84197897    -1.08828997
H     -0.56911864     1.99449775     0.68776418
H      0.58961592    -0.37985779    -0.87339159
H      0.10718155    -0.74025999     1.76816286
H     -3.65175569    -1.40102628    -0.21475099
H     -4.02772173    -1.05052560    -1.88864391
      18
Molecule       7428 -1692.21859029   CN(C)C(=N)C(C)=O
C      0.02228735     1.31889850    -0.01813186
N     -0.27383525    -0.08031419    -0.28909609
C     -0.49413840    -0.89560575     0.89601361
C      0.30709770    -0.64210696    -1.40476174
N      1.06275734     0.03579846    -2.18557618
C     -0.09862532    -2.07317862    -1.76123981
C     -1.57804420    -2.31560697    -2.00093325
O      0.74083401    -2.92016997    -1.95854929
H      1.02728266     1.45508407     0.40626630
H     -0.02682435     1.88480568    -0.94791939
H     -0.71532290     1.70354886     0.69256040
H     -0.69183440    -1.93454813     0.62557747
H      0.37863060    -0.88809107     1.56643032
H     -1.35621071    -0.51673081     1.45504095
H      1.34572783    -0.53527019    -2.98080853
H     -1.87856575    -1.75529975    -2.89497727
H     -1.75571497    -3.37916583    -2.16664761
H     -2.19355777    -1.94214099    -1.17921972
      16
Molecule       7429 -1527.04303782   CN(C)C(=[NH2+])C([O-])=O
C     -0.13388223     1.47710247     0.20911689
N     -0.10997066     0.01462658     0.07402351
C     -0.05934807    -0.75884229     1.31372138
C     -0.13207035    -0.60830634    -1.09144507
N     -0.10985389    -1.92443251    -1.18185757
H     -0.13366127    -2.20090555    -2.17171606
H     -0.07530580    -2.57443461    -0.41563772
C     -0.18778490     0.05339966    -2.58378213
O     -0.21134157     1.28001846    -2.64113316
O     -0.19644635    -0.84923460    -3.43131069
H      0.76570510     1.80429830     0.74076348
H     -0.17069784     1.90782991    -0.79112565
H     -1.01335214     1.77052275     0.79171086
H     -0.93751960    -1.40866669     1.40753375
H      0.84667759    -1.37497202     1.35568782
H     -0.04769012    -0.07287936     2.16003699
      17
Molecule       7430 -1645.41579654   CN(C)C(=O)C(C)=O
C      0.30307481     1.24065316     0.16478502
N      0.08676884    -0.17725998    -0.08614109
C      0.28647737    -1.04817947     1.06188064
C     -0.27393070    -0.56395013    -1.33912734
O     -0.38784676     0.20689194    -2.28387719
C     -0.61979101    -2.04729344    -1.61175563
C     -0.25890395    -2.51499857    -3.00095983
O     -1.21333451    -2.73204286    -0.81050141
H      1.32438915     1.41166699     0.52541813
H      0.14458386     1.78673541    -0.76317798
H     -0.39563074     1.60256551     0.92904350
H     -0.47772405    -0.86048299     1.82646041
H      0.23046996    -2.09391056     0.77824954
H      1.26810542    -0.84238731     1.50595848
H     -0.70220070    -1.84337677    -3.73968386
H      0.82664636    -2.45777467    -3.14288381
H     -0.60181710    -3.54008303    -3.14303210
      16
Molecule       7432 -1544.24244485   CN(C)C(=O)C(N)=O
C      0.39679337     1.26042646     0.08677117
N      0.06625358    -0.15301796    -0.04828659
C      0.09882806    -0.90349288     1.20212924
C     -0.23075801    -0.62230016    -1.28494458
O     -0.23201848     0.09141279    -2.28518040
C     -0.59229581    -2.12834863    -1.49090705
N     -0.84543877    -2.34607570    -2.79746186
O     -0.64563798    -2.99119660    -0.63141077
H      1.40575285     1.37165409     0.50156906
H      0.34693836     1.73324048    -0.89118831
H     -0.30905566     1.74704369     0.77045650
H     -0.15671215    -1.94255427     1.02600846
H      1.10117963    -0.83586696     1.64345996
H     -0.61009643    -0.46064815     1.91300221
H     -0.77461037    -1.56614149    -3.43191043
H     -1.09528423    -3.27057068    -3.10259771
      22
Molecule       7433 -2062.61044694   CC(C)C(=O)C(C)C
C     -0.04171391     1.50441636     0.05229661
C      0.03847108    -0.03664350    -0.00747981
C      0.68659428    -0.51291893    -1.30974630
C      0.81865435    -0.51741085     1.21959803
O      2.01438629    -0.70411078     1.17713388
C      0.01620466    -0.75143123     2.50295289
C     -0.52913671    -2.19578714     2.46707576
C      0.86618722    -0.50534629     3.75189598
H      0.96014253     1.94050957    -0.01509930
H     -0.63653615     1.88585914    -0.78316536
H     -0.50321537     1.85706503     0.98023537
H     -0.98456153    -0.42795576     0.06522776
H      1.72713333    -0.18242926    -1.35730438
H      0.68419082    -1.60480212    -1.37935670
H      0.15057483    -0.11381898    -2.17643919
H     -0.84347523    -0.06889810     2.49605164
H     -1.15200312    -2.38788720     3.34596421
H     -1.13860280    -2.38376537     1.57732983
H      0.29662580    -2.91447847     2.47037366
H      1.19753430     0.53582242     3.80897676
H      0.29621127    -0.73293520     4.65803178
H      1.75952095    -1.13441855     3.73130110
      20
Molecule       7434 -1878.82861120   CC(C)C(=O)C(C)O
C      0.15487091     1.64532534    -0.09777569
C     -0.02351903     0.13715230     0.14877253
C      0.53612341    -0.69153256    -1.02211636
C      0.69371065    -0.25044826     1.43611596
O      1.88048130    -0.04085681     1.59171646
C     -0.09406338    -0.90538838     2.57128374
C     -0.65913107    -2.27355024     2.15204592
O      0.72235399    -1.04064679     3.70251124
H      1.21777491     1.89179386    -0.16526787
H     -0.33284081     1.93675264    -1.03271006
H     -0.28074555     2.23998393     0.71134940
H     -1.09133685    -0.08086628     0.26367823
H      1.61296116    -0.52657045    -1.11753400
H      0.36776022    -1.76324657    -0.87823379
H      0.05431009    -0.39636566    -1.95899674
H     -0.94180782    -0.23414766     2.79712165
H     -1.17831225    -2.71481254     3.00619641
H     -1.36750905    -2.19196731     1.32236952
H      0.15386637    -2.94644728     1.86367582
H      1.59771520    -0.72977138     3.41788322
      21
Molecule       7435 -1948.46710203   CC(C)C(=O)N(C)C
C     -0.42731702     1.44439906     0.00658026
C     -0.00852764    -0.03900811     0.03247297
C     -1.20244388    -0.94209332     0.36367928
C      0.56592358    -0.42740525    -1.33934422
O     -0.16013786    -0.91802884    -2.19112788
N      1.89664020    -0.18236136    -1.58945800
C      2.44145369    -0.54203915    -2.88900217
C      2.84922662     0.42541550    -0.68220552
H      0.41873007     2.11166599    -0.18545323
H     -1.16992729     1.61077942    -0.78014770
H     -0.87439699     1.73276409     0.96306894
H      0.74784230    -0.17803865     0.81151433
H     -1.96389517    -0.86645833    -0.41495839
H     -0.90082737    -1.99134014     0.42895108
H     -1.64112894    -0.65019620     1.32318575
H      2.81316895     0.34782956    -3.41353010
H      3.27841533    -1.24263472    -2.77348079
H      1.65170311    -1.00651067    -3.47586455
H      2.37574268     0.75752750     0.23800233
H      3.65167995    -0.27938568    -0.42315571
H      3.31746593     1.29970421    -1.15391972
      18
Molecule       7436 -1693.83066211   CC(O)C(=O)C(C)O
C     -0.37174082     1.35437935     0.09828319
C      0.15131516    -0.08365755    -0.04386481
O      0.99926019    -0.18134898    -1.15783166
C      0.88496989    -0.55314628     1.20969861
O      2.04362280    -0.91639617     1.11886084
C      0.20134078    -0.57865506     2.57429126
C     -1.05926838    -1.45762975     2.57166666
O      1.10246683    -1.02939125     3.55116827
H      0.44753026     2.04107507     0.33071484
H     -0.81219436     1.65884702    -0.85393567
H     -1.13699249     1.43525682     0.87573574
H     -0.71381101    -0.75510244    -0.17779335
H      1.83763651    -0.53501066    -0.82283803
H     -0.10013535     0.45838367     2.79983334
H     -1.45422926    -1.50046188     3.58930673
H     -1.83605285    -1.05504812     1.91506738
H     -0.81760683    -2.47679611     2.25593799
H      1.93553367    -1.19972920     3.08517492
      19
Molecule       7437 -1765.68363386   CC(O)C(=O)N(C)C
C      0.04364922     1.59728670     0.16036758
C      0.04676493     0.06330501     0.03900533
O      0.81103544    -0.50616151     1.07036756
C     -1.38819259    -0.49612044     0.15307459
O     -1.70986956    -1.01090623     1.22026987
N     -2.25258112    -0.38268505    -0.89161803
C     -3.62571038    -0.83907313    -0.72936095
C     -1.93671559     0.17831040    -2.19173914
H      1.07717353     1.95145984     0.18895776
H     -0.47019687     2.08753181    -0.67215694
H     -0.44496636     1.89211588     1.09391090
H      0.49806192    -0.23020113    -0.91785045
H      0.14862964    -0.87666873     1.67994435
H     -4.32599405    -0.01032312    -0.89114087
H     -3.85449377    -1.62857049    -1.45547270
H     -3.74461482    -1.22663058     0.28033178
H     -0.87123783     0.36923965    -2.29701758
H     -2.23553356    -0.52249495    -2.98087055
H     -2.47618413     1.12033984    -2.35780871
      20
Molecule       7438 -1826.58468285   CN(C)C(=O)N(C)C
C     -1.85753955     1.13371112    -0.35483114
N     -1.15698149    -0.12511080    -0.15927286
C     -0.59765939    -0.30286880     1.17289077
C     -0.56556238    -0.67982570    -1.28995201
O     -0.49659534    -0.07698516    -2.34985863
N     -0.05771776    -1.96592844    -1.13472916
C      0.72776044    -2.48261686    -2.24367150
C     -0.75463379    -2.98516424    -0.36361175
H     -1.18462340     1.99981144    -0.27074543
H     -2.30513962     1.14887865    -1.34726771
H     -2.64141217     1.23161347     0.40412662
H     -0.12206417     0.62822055     1.51447398
H     -1.37223479    -0.56992334     1.90306542
H      0.16269360    -1.08235091     1.16566220
H      1.27127715    -1.66512156    -2.71463031
H      1.43714202    -3.22737602    -1.86662874
H      0.09916002    -2.96036460    -3.00959238
H     -1.55253746    -2.53695105     0.22649624
H     -1.20932932    -3.72781424    -1.03557776
H     -0.07172797    -3.51800473     0.31029079
      22
Molecule       7439 -2061.78401696   CC(C)C(C)C(C)=O
C     -0.07050532     1.54835140    -0.02739189
C      0.07618838     0.02109148    -0.05314678
C      0.89532603    -0.41074594    -1.27939417
C      0.69849035    -0.53864707     1.24660656
C     -0.03641813    -0.08864599     2.52767249
C      0.68246380    -2.07297787     1.24873993
C      1.91269643    -2.76730263     1.80372395
O     -0.27776837    -2.69564523     0.85409833
H      0.89866358     2.03835461     0.12990150
H     -0.46719598     1.90772322    -0.98257865
H     -0.75035794     1.88924586     0.75778570
H     -0.92071937    -0.42758449    -0.13890506
H      1.91253916    -0.00134582    -1.23767969
H      0.96801490    -1.49939331    -1.35462256
H      0.43361153    -0.04715858    -2.20291823
H      1.74252043    -0.20239302     1.31515762
H     -1.09747524    -0.35005371     2.46819508
H      0.37823845    -0.57635112     3.41640568
H      0.05031818     0.98984921     2.67659488
H      2.20423851    -2.33804437     2.76841305
H      1.72919161    -3.83744745     1.90779249
H      2.75621156    -2.60669201     1.12118667
      21
Molecule       7440 -1957.27670747   CC(C)C(C)C(N)=O
C      0.00008457     1.53516276    -0.07321844
C      0.11134040     0.00566967    -0.02557128
C      1.00904987    -0.49555743    -1.16704068
C      0.61586704    -0.51222615     1.34392325
C     -0.22468445    -0.02198759     2.53688634
C      0.57493065    -2.04458147     1.35357773
N      1.74428980    -2.66600875     1.68580686
O     -0.44337848    -2.66714697     1.11398821
H      0.96669585     2.01067203     0.13589514
H     -0.31599562     1.86170202    -1.06937672
H     -0.72742117     1.92417721     0.64376996
H     -0.88728395    -0.42550328    -0.16666052
H      2.03088804    -0.10909705    -1.06305908
H      1.06039300    -1.58781000    -1.19314299
H      0.62852686    -0.15905815    -2.13663685
H      1.65261397    -0.17220569     1.48077354
H      0.14156238    -0.45408191     3.47380043
H     -0.18544992     1.06521920     2.63517461
H     -1.26690449    -0.32915778     2.41250338
H      2.60251207    -2.16205142     1.81903722
H      1.76391439    -3.67307400     1.69577520
      20
Molecule       7442 -1879.93867545   CC(C)C(O)C(C)=O
C     -0.23075766     1.43464134    -0.06833558
C      0.04199542    -0.07418844    -0.01026408
C      0.77400632    -0.55652304    -1.26922209
C      0.86615669    -0.44928877     1.24904614
O      2.11652946     0.18702905     1.23947788
C      0.13547036    -0.11899993     2.55328761
C     -1.21155826    -0.75103837     2.81644034
O      0.66134411     0.63590858     3.34565955
H      0.71321427     1.98643290    -0.07051818
H     -0.78197410     1.69393528    -0.97712850
H     -0.81892997     1.78260147     0.78806520
H     -0.91456236    -0.61013275     0.05489550
H      1.75789771    -0.08472774    -1.34213540
H      0.92060808    -1.64185990    -1.25349057
H      0.20436991    -0.30583262    -2.16969208
H      1.00635695    -1.54568950     1.24065776
H      2.14765404     0.69001263     2.07044240
H     -1.22523083    -1.80328780     2.51723029
H     -1.46145966    -0.65471165     3.87381412
H     -1.97931733    -0.23728902     2.22644388
      19
Molecule       7443 -1775.23307296   CC(C)C(O)C(N)=O
C     -0.07356366     1.55651073    -0.03518038
C      0.02407176     0.02584040    -0.04285529
C      0.71385621    -0.48463153    -1.31429994
C      0.77831365    -0.50111255     1.20538215
O      2.09465023    -0.01615636     1.24526433
C      0.08530970    -0.10564791     2.51948837
N     -1.14780400    -0.62147776     2.74220567
O      0.64463880     0.64489279     3.30393350
H      0.92730101     1.99597847    -0.00331649
H     -0.57649929     1.91584169    -0.93805458
H     -0.63247922     1.92709120     0.83003982
H     -0.99274262    -0.39218405    -0.01197163
H      1.74720697    -0.12878250    -1.35290026
H      0.73377749    -1.57953730    -1.34646394
H      0.19347334    -0.12982969    -2.20951369
H      0.79750192    -1.60290093     1.15213142
H      2.13325957     0.51629405     2.05912421
H     -1.57136539    -1.28227214     2.11504232
H     -1.61751640    -0.39914294     3.60454341
      21
Molecule       7444 -1950.77068929   CC(C)N(C)C(C)=O
C     -0.48434351     1.36430631    -0.41893691
C     -0.20335105    -0.13897058    -0.30059185
C     -1.48747587    -0.97549245    -0.36788385
N      0.79040215    -0.58741237    -1.29206914
C      0.53517939    -0.32118782    -2.69805543
C      1.96717517    -1.13599456    -0.83884473
C      3.00128330    -1.51983372    -1.88982196
O      2.18999394    -1.32061363     0.34787629
H      0.44135208     1.94264602    -0.34434205
H     -0.97376949     1.62000607    -1.36526412
H     -1.14929883     1.68316366     0.38945921
H      0.27791112    -0.32908505     0.65981554
H     -2.02268978    -0.84064671    -1.31470699
H     -1.26269946    -2.03891570    -0.24880736
H     -2.16971001    -0.67873873     0.43501772
H      0.93321468     0.64835375    -3.02827242
H      0.96410898    -1.09906482    -3.33113182
H     -0.54223865    -0.31730597    -2.87918614
H      3.25248780    -0.68470794    -2.55069741
H      3.89617095    -1.84427351    -1.36019782
H      2.64682722    -2.34368521    -2.51851866
      20
Molecule       7445 -1840.53798340   CC(C)N(C)C(N)=O
C      0.07427841     1.49507761    -0.09087834
C     -0.01832395    -0.02784396     0.07228994
C      0.71002758    -0.52112686     1.32869749
N     -1.41075094    -0.49858268     0.03411977
C     -2.31337079    -0.17224387     1.12333629
C     -1.82560867    -1.21724081    -1.06480349
N     -3.14346280    -1.67139643    -1.01463261
O     -1.12643038    -1.41710830    -2.04634030
H      1.12289197     1.80620965    -0.13469297
H     -0.41577091     1.81206717    -1.01534679
H     -0.38935749     2.03000400     0.74596827
H      0.44066189    -0.48956000    -0.80328172
H      0.28967765    -0.09049689     2.24461750
H      0.65767126    -1.61101051     1.40826122
H      1.76486486    -0.23291991     1.28745820
H     -3.29272807     0.12697167     0.73863903
H     -2.45436143    -1.00405877     1.83021166
H     -1.91308946     0.66983057     1.69093062
H     -3.52111548    -1.95046730    -0.12213473
H     -3.32314764    -2.33292742    -1.75505988
      20
Molecule       7450 -1879.90918250   CC(O)C(C)C(C)=O
C     -0.10878793     1.58740913    -0.01862545
C     -0.02179279     0.05669182    -0.01086265
O      0.48116146    -0.44512213    -1.23621475
C      0.77463961    -0.49269771     1.20005186
C      0.72417565    -2.03492431     1.23894703
C      2.23778123    -0.05336478     1.17364567
C      2.91098901     0.18697689     2.50886827
O      2.84828119     0.08483746     0.13004601
H      0.88476389     2.04026496    -0.09943279
H     -0.69762217     1.91535314    -0.87909792
H     -0.58816597     1.96507303     0.89172348
H     -1.04066854    -0.34464626     0.07190641
H      1.42653201    -0.23168339    -1.23558836
H      0.32000541    -0.10648823     2.12131317
H      1.32210474    -2.44665150     2.05790476
H     -0.30855402    -2.36951610     1.37579258
H      1.09080462    -2.43975507     0.29349081
H      2.71317016    -0.63676341     3.20249882
H      3.98517233     0.31756495     2.37295161
H      2.49009940     1.09130960     2.96507507
      19
Molecule       7451 -1776.23144053   CC(O)C(C)C(N)=O
C      0.16627723     1.58202896     0.02727700
C      0.04194631     0.05397342     0.01443269
O     -1.29209605    -0.36332489     0.23051991
C      0.63117830    -0.58404257    -1.27121269
C      0.59661326    -2.12189370    -1.19227748
C     -0.14951259    -0.12590270    -2.50286517
N      0.58644737     0.10597243    -3.62138846
O     -1.36812930     0.00522162    -2.50311862
H      1.21229439     1.90048995    -0.04997040
H     -0.39438981     2.02846672    -0.80035793
H     -0.24500255     1.97338833     0.96130658
H      0.61897892    -0.34716785     0.85850963
H     -1.75269180    -0.19485864    -0.60846325
H      1.67366458    -0.25412282    -1.36812420
H      1.20947932    -2.46819657    -0.35439040
H     -0.42766857    -2.46109157    -1.02659222
H      0.97907011    -2.58239262    -2.10829321
H      1.58455877    -0.00358450    -3.64053155
H      0.10565937     0.35711276    -4.47030934
      18
Molecule       7453 -1694.54476789   CC(O)C(O)C(C)=O
C      0.01622175     1.54928418    -0.03564872
C      0.00985960     0.03445173     0.14123084
O      0.59619584    -0.34927478     1.38145353
C     -1.42920105    -0.54110731    -0.01597760
O     -2.01476965    -0.04870429    -1.19094329
C     -1.43407922    -2.07903068    -0.06608408
C     -1.10252818    -2.86781132     1.17147154
O     -1.72613011    -2.60708533    -1.12100489
H      1.03836689     1.92953466     0.04319930
H     -0.40201006     1.82428659    -1.00472674
H     -0.59346624     2.02984466     0.74124827
H      0.64033118    -0.42463057    -0.62969701
H      0.21527938     0.20602198     2.07101839
H     -2.01362445    -0.21773906     0.86304707
H     -2.12751192    -0.83416229    -1.75476492
H     -0.13576138    -2.54788400     1.56867994
H     -1.84605245    -2.65543711     1.94902716
H     -1.10775039    -3.93457069     0.94456489
      17
Molecule       7454 -1592.71692382   CC(O)C(O)C(N)=O
C      0.06045070     1.54613391    -0.07751984
C      0.03184998     0.03285931     0.09923650
O      0.52027986    -0.34534400     1.39527215
C     -1.40247796    -0.52566748     0.00519333
O     -2.03928891    -0.02913379    -1.13775997
C     -1.45224554    -2.06845731    -0.05875228
N     -0.83244687    -2.74052779     0.93367409
O     -2.06845833    -2.60220147    -0.97104696
H      1.08917364     1.92091339    -0.02133897
H     -0.35585634     1.81768264    -1.04909530
H     -0.52820017     2.03189392     0.70713271
H      0.64142331    -0.44133190    -0.68558350
H      1.41701449    -0.00995195     1.48799741
H     -1.92982439    -0.20893506     0.92133223
H     -2.37017127    -0.82842799    -1.58870048
H     -0.19906974    -2.23839662     1.53990935
H     -0.79624358    -3.74544805     0.87582018
      26
Molecule       7455 -2358.63364637   CC(C)C(C)C(C)C
C     -1.33199895    -0.34673063    -0.37939661
C      0.11156085     0.09429534    -0.09058797
C      0.21713127     1.62791825    -0.10973043
C      0.70909088    -0.51886076     1.20887893
C     -0.07810217    -0.09736144     2.46312408
C      0.88495220    -2.06257771     1.14437709
C      1.63666067    -2.53152985    -0.11247146
C      1.60634472    -2.60605670     2.39024708
H     -2.02396235     0.00989218     0.39108637
H     -1.67303572     0.06278942    -1.33620279
H     -1.42890442    -1.43536064    -0.43532703
H      0.73319927    -0.26000159    -0.92058625
H     -0.44828384     2.09886206     0.62141226
H      1.23861397     1.96093113     0.10460500
H     -0.06022554     2.01850448    -1.09472621
H      1.72240855    -0.09667114     1.29982733
H     -1.04973183    -0.60124231     2.51411373
H      0.46573455    -0.33898283     3.37920832
H     -0.26235965     0.98003917     2.47840277
H     -0.11684249    -2.51526682     1.12413003
H      1.82188371    -3.60977788    -0.06589672
H      1.08211281    -2.33858736    -1.03415577
H      2.61108707    -2.03477825    -0.19786678
H      1.04743714    -2.42668370     3.31172392
H      1.75705462    -3.68726823     2.30551775
H      2.59518539    -2.14398599     2.50238524
      24
Molecule       7456 -2174.40251386   CC(C)C(C)C(C)O
C      0.12430013     1.51058778    -0.10383647
C      0.02697923    -0.01151695     0.08505828
C      0.67207435    -0.38659702     1.42999271
C     -1.42504299    -0.55451856    -0.02896594
C     -2.21033779     0.08981376    -1.18435001
C     -1.42378515    -2.10104702    -0.15784491
C     -2.79174354    -2.74746632     0.07358049
O     -0.85665839    -2.52563152    -1.39813286
H      1.15594570     1.84599747     0.04586597
H     -0.18047874     1.82940248    -1.10364339
H     -0.50095362     2.04261185     0.62434358
H      0.60225212    -0.49047329    -0.71825323
H      0.13362518     0.08251772     2.26295755
H      0.68875771    -1.46461452     1.61047500
H      1.70873805    -0.03666624     1.47043979
H     -1.94798261    -0.31213004     0.90851644
H     -1.68019591    -0.02360449    -2.13707393
H     -3.20440801    -0.35439002    -1.29526086
H     -2.35863039     1.15920710    -1.02105288
H     -0.73965006    -2.50742822     0.59312924
H     -3.52841419    -2.42656740    -0.67167909
H     -2.70320142    -3.83540367     0.00737490
H     -3.18623674    -2.49176282     1.06249871
H     -1.48393088    -2.30985789    -2.09616679
      24
Molecule       7457 -2176.39611144   CC(C)C(O)C(C)C
C     -0.07802855     1.59784611     0.08454831
C      0.01941227     0.06576802     0.02518104
C      0.82802108    -0.46668747     1.21701567
C     -1.39291018    -0.55549397    -0.06734072
O     -2.10447744    -0.02573595    -1.18943118
C     -1.45204930    -2.10186800    -0.05536960
C     -2.91173720    -2.57288110     0.01205684
C     -0.72905134    -2.73806662    -1.25239806
H      0.91504667     2.05575432     0.03315403
H     -0.68561572     1.98491591    -0.73578185
H     -0.54404519     1.91921078     1.02403221
H      0.55894145    -0.20055911    -0.89681771
H      0.28486098    -0.31557174     2.15777275
H      1.05457756    -1.53254620     1.12846089
H      1.78047449     0.06667935     1.30029864
H     -1.96661198    -0.20108479     0.80057208
H     -1.58777524    -0.21649404    -1.97967658
H     -0.95049952    -2.43648626     0.86085074
H     -3.47119379    -2.21392926    -0.85635458
H     -2.97166944    -3.66581795     0.03567100
H     -3.41005951    -2.18979520     0.90911870
H     -1.18690420    -2.43366366    -2.20128006
H      0.33265756    -2.47473024    -1.28838436
H     -0.79551587    -3.82940941    -1.20492729
      22
Molecule       7458 -1993.50659417   CC(C)C(O)C(C)O
C     -0.00565811     1.60193266     0.06861418
C      0.03927907     0.06791082     0.08576037
C      0.75954798    -0.43420300     1.34628464
C     -1.39010610    -0.50649370    -0.04616847
O     -2.06573206     0.04304963    -1.17213409
C     -1.44169221    -2.04234436    -0.14599901
C     -2.87163023    -2.57454036    -0.08978027
O     -0.81858915    -2.34900270    -1.40050452
H      1.00577327     2.02101286     0.06750090
H     -0.53831044     1.96682006    -0.81120601
H     -0.52289411     1.98651540     0.95678195
H      0.60262497    -0.27407073    -0.79238625
H      0.95098303    -1.51057454     1.32253589
H      1.72746958     0.06544533     1.45564002
H      0.17579934    -0.21472923     2.24911174
H     -1.97136176    -0.19902884     0.83371849
H     -1.71432376    -0.43741128    -1.93371739
H     -0.86018774    -2.48481056     0.67451512
H     -3.48767523    -2.08418416    -0.84723510
H     -2.89227310    -3.65816843    -0.25694022
H     -3.31489466    -2.38606049     0.89333423
H     -1.03101217    -3.25811958    -1.63052968
      22
Molecule       7459 -1990.68405658   CC(O)C(C)C(C)O
C      0.10649114     1.54745130     0.02506214
C     -0.00570378     0.02354915     0.08065827
O      0.58993950    -0.46869335     1.28364436
C     -1.44526953    -0.51840953    -0.07257520
C     -2.16677398     0.06925438    -1.29475061
C     -1.40907902    -2.06709307    -0.10386748
C     -2.76435076    -2.72471810     0.15572683
O     -0.82513395    -2.54844160    -1.31608118
H      1.13582054     1.84379722     0.24460145
H     -0.16172781     1.94635565    -0.95677692
H     -0.55032258     2.01823374     0.76893141
H      0.60009336    -0.41571470    -0.72018516
H      0.14234497    -0.04183686     2.02300667
H     -1.99934917    -0.22248459     0.83242894
H     -2.32190375     1.14579091    -1.19218502
H     -1.58676514    -0.09518987    -2.20950548
H     -3.15378433    -0.38289372    -1.43533381
H     -0.71059520    -2.38225823     0.67633274
H     -3.50480780    -2.45058505    -0.60570685
H     -2.65803270    -3.81301170     0.14163460
H     -3.16715637    -2.43014424     1.13037063
H     -1.47363053    -2.43936324    -2.01965498
      20
Molecule       7460 -1808.93284148   CC(O)C(O)C(C)O
C      0.04148553     1.59972036     0.08605467
C      0.02364693     0.07504859     0.08288251
O      0.66410974    -0.46440469     1.23995079
C     -1.40870598    -0.48977666    -0.04313150
O     -2.09732763     0.07354876    -1.14811070
C     -1.40662469    -2.02367304    -0.15166902
C     -2.79654589    -2.62338159     0.03962486
O     -0.90486650    -2.28552262    -1.47089273
H      1.06863611     1.96968746     0.14581148
H     -0.43404079     1.99103709    -0.81545119
H     -0.51532347     1.98970998     0.94910288
H      0.60968169    -0.30195538    -0.76294279
H      0.29155620    -0.02004507     2.00983460
H     -1.96857327    -0.20087398     0.85791471
H     -1.82044580    -0.45381095    -1.91017025
H     -0.71043858    -2.41864325     0.59880716
H     -3.50864534    -2.15806726    -0.64742650
H     -2.78563152    -3.70472529    -0.14146861
H     -3.14814331    -2.46618803     1.06445004
H     -1.02792065    -3.21893547    -1.66469501
      20
Molecule       7461 -1947.37900061   CC#CC1(C)CCC1
C      0.20126518     1.58511789    -0.27043275
C      0.11077331     0.13801589    -0.13392512
C      0.03490636    -1.05970800    -0.01999144
C     -0.06174549    -2.50373459     0.12273214
C      0.88787020    -3.21768763    -0.85202212
C      0.06253231    -3.06918819     1.58425722
C     -1.16142017    -3.98329951     1.31765350
C     -1.51067778    -3.11223164     0.08315293
H      0.94229645     1.87044640    -1.02567706
H     -0.75921209     2.01894139    -0.57108434
H      0.49441107     2.05802574     0.67377415
H      1.92572807    -2.92592026    -0.66448673
H      0.81263350    -4.30475037    -0.74199189
H      0.64403145    -2.96099366    -1.88744313
H      1.01336012    -3.54743536     1.83414247
H     -0.15001838    -2.29778034     2.32727939
H     -0.87337774    -5.00185567     1.04498145
H     -1.91317135    -4.04301084     2.10722950
H     -2.26479516    -2.35563590     0.30942534
H     -1.79068589    -3.62415145    -0.84138475
      18
Molecule       7462 -1759.96137501   CC#CC1(C)CCO1
C      0.11113597     1.54209626    -0.10890290
C      0.08917889     0.08798461    -0.04884946
C      0.06098487    -1.11540132    -0.00175758
C      0.03500919    -2.57407467     0.05584772
C      0.93161421    -3.19424309    -1.01136959
C      0.16158211    -3.17179994     1.49183834
C     -1.30395162    -3.59735857     1.30045031
O     -1.32789267    -3.09516139    -0.05062110
H      0.79424097     1.89991185    -0.88706944
H     -0.88457552     1.94026619    -0.33337233
H      0.43418463     1.97664924     0.84358709
H      1.96741091    -2.86646897    -0.87903293
H      0.88981909    -4.28522642    -0.94671603
H      0.59618306    -2.88887742    -2.00620474
H      0.87916393    -3.99120103     1.56230546
H      0.35349104    -2.44643289     2.28160568
H     -1.50748222    -4.67382467     1.33915651
H     -2.02646148    -3.07746518     1.94166852
      18
Molecule       7463 -1756.88281356   CC#CC1(C)COC1
C      0.05686774     1.52592735    -0.09007263
C      0.03995464     0.07052647    -0.04981672
C      0.02402055    -1.13383362    -0.01530255
C      0.00713693    -2.58561533     0.02327474
C      0.93670246    -3.20165837    -1.03066201
C      0.15919739    -3.25272220     1.42543270
O     -1.03345704    -4.03344434     1.23132743
C     -1.39396875    -3.27066257     0.06607332
H      1.08196272     1.91152018    -0.12135415
H     -0.46538199     1.90490431    -0.97562978
H     -0.43196926     1.95550545     0.79131759
H      1.97010176    -2.87983457    -0.87101724
H      0.89939657    -4.29414619    -0.97379434
H      0.63761897    -2.89498437    -2.03736928
H      1.04821207    -3.87828454     1.56691488
H      0.06340577    -2.55130306     2.26322815
H     -2.22074293    -2.57762585     0.26406824
H     -1.64374790    -3.90938015    -0.78911402
      18
Molecule       7464 -1762.06164921   CC#CC1(O)CCC1
C      0.03917339     1.48140358    -0.02025434
C      0.01935534     0.02563621    -0.01994294
C     -0.00996038    -1.17937556    -0.02332151
C      0.00432252    -2.63911515    -0.03593278
O      0.75038351    -3.14199889    -1.13102220
C      0.31295141    -3.25434705     1.37493674
C     -1.21239853    -3.43369278     1.58989628
C     -1.40928376    -3.28423897     0.05883077
H      0.75180406     1.87449865     0.71321275
H      0.32339406     1.87285015    -1.00325946
H     -0.94784755     1.88968270     0.22362448
H      1.51295370    -2.56762356    -1.25772999
H      0.82170130    -4.21154231     1.23398994
H      0.87127401    -2.63968281     2.08350328
H     -1.54682395    -4.36626514     2.04739264
H     -1.64753125    -2.59643524     2.14071857
H     -2.25207042    -2.69751119    -0.30945169
H     -1.38397228    -4.24977718    -0.45280463
      16
Molecule       7465 -1570.14164317   CC#CC1(O)COC1
C      0.07475770     1.51455144    -0.06573960
C      0.03634498     0.05992853    -0.03619380
C     -0.01007513    -1.14388055    -0.01038192
C     -0.01481424    -2.59843901     0.01004400
O      0.73691441    -3.14731299    -1.05587697
C      0.22798898    -3.24577846     1.41113391
O     -1.13005185    -3.71491114     1.47667320
C     -1.40023849    -3.28649019     0.13045286
H      0.91969990     1.90391713     0.51249778
H      0.17059907     1.88778692    -1.09108851
H     -0.84180350     1.93948713     0.35763029
H      1.48031261    -2.55961031    -1.22626621
H      0.95505078    -4.06613246     1.36180799
H      0.47318748    -2.56597391     2.23360505
H     -2.27826513    -2.63689402     0.06528892
H     -1.49444877    -4.12610643    -0.56884429
      20
Molecule       7466 -1940.81148651   CC1(CC#C)CCC1
C     -0.22045409     1.73311759     0.17843521
C      0.06522575     0.24098717     0.06295752
C     -1.23224356    -0.55718775    -0.21010010
C     -1.87016593    -0.22915337    -1.48025334
C     -2.37502102     0.04872612    -2.53579995
C      1.21904918    -0.18495343    -0.90054775
C      1.76216530    -1.14063582     0.19548036
C      0.86845619    -0.41096558     1.23443072
H      0.70144057     2.29268446     0.36697111
H     -0.67264937     2.12083074    -0.74019816
H     -0.91171515     1.93994500     1.00471433
H     -1.00947484    -1.63183305    -0.19085595
H     -1.93818341    -0.37862382     0.61235849
H     -2.83130171     0.28842707    -3.46398686
H      0.92065471    -0.62181861    -1.85676436
H      1.90245478     0.64538254    -1.10019779
H      1.46009567    -2.17921233     0.03615310
H      2.83925480    -1.12734066     0.37564356
H      1.42461200     0.33839328     1.80501670
H      0.30261201    -1.02774836     1.93943759
      18
Molecule       7467 -1754.95510447   CC1(CC#C)CCO1
C     -0.14743072     1.70207324    -0.22947666
C      0.01248687     0.19583549    -0.09953650
C     -1.31901588    -0.51926259     0.21109987
C     -1.97604382    -0.05045011     1.42426918
C     -2.51671594     0.34102053     2.42370996
C      0.84171628    -0.50188388    -1.20999560
C      1.83250602    -0.82381641    -0.07587818
O      1.01712764    -0.14091947     0.89651631
H      0.81980754     2.16858985    -0.43477147
H     -0.83386914     1.94921290    -1.04714396
H     -0.54810911     2.12258748     0.69651958
H     -1.99002247    -0.39055635    -0.64922264
H     -1.11943389    -1.59414632     0.29593775
H     -2.99100536     0.68010098     3.31097068
H      0.36269482    -1.36310619    -1.68028627
H      1.21753663     0.16648216    -1.98650957
H      1.95284715    -1.88770383     0.16310706
H      2.82699069    -0.37079360    -0.16681155
      18
Molecule       7468 -1750.56253819   CC1(CC#C)COC1
C     -0.06378293     1.65089562     0.15477645
C      0.02141419     0.13515896     0.04321153
C     -1.35455940    -0.51071077    -0.22725757
C     -1.94422551    -0.10646681    -1.49846177
C     -2.40560000     0.23485667    -2.55501693
C      1.13370511    -0.44800817    -0.86515149
O      1.63258974    -1.27665230     0.20602813
C      0.78899321    -0.61047247     1.16453542
H      0.92358328     2.08712814     0.33461329
H     -0.46998574     2.08793240    -0.76251404
H     -0.71798308     1.94730570     0.98308216
H     -1.24223868    -1.60225611    -0.21190161
H     -2.03860283    -0.25835437     0.59424893
H     -2.82545456     0.52896928    -3.48491767
H      0.80628161    -1.03623494    -1.72966098
H      1.87994664     0.28815330    -1.19362885
H      1.36357316     0.04857158     1.83018869
H      0.21382701    -1.31865402     1.77433993
      19
Molecule       7469 -1859.39464294   CC1(CC#N)CCC1
C     -0.25015038     1.71531761     0.12031102
C      0.06195453     0.22545031     0.05047092
C     -1.22118326    -0.60190137    -0.19536213
C     -1.86070816    -0.30180261    -1.47605529
N     -2.34699622    -0.05391718    -2.49499517
C      1.22297424    -0.21405217    -0.89878300
C      1.77462220    -1.13222095     0.22468925
C      0.87048512    -0.38420810     1.24114110
H      0.66248048     2.29194603     0.29926109
H     -0.69804606     2.07374190    -0.81272287
H     -0.95023156     1.93622506     0.93507793
H     -0.99328677    -1.67373803    -0.17255162
H     -1.94430391    -0.41575142     0.60800943
H      0.93781610    -0.67998293    -1.84546844
H      1.89374458     0.62104468    -1.11764728
H      1.48628974    -2.17867739     0.09435975
H      2.85064300    -1.10011020     0.40608814
H      1.41432209     0.39087652     1.78793517
H      0.31236960    -0.98575649     1.96488501
      17
Molecule       7470 -1673.11343699   CC1(CC#N)CCO1
C     -0.17223397     1.69399235    -0.18537253
C      0.01462992     0.18833848    -0.09117814
C     -1.30461373    -0.55440968     0.21258068
C     -1.94671481    -0.10749736     1.44667093
N     -2.45795777     0.25622679     2.41688997
C      0.84142721    -0.48022599    -1.22066597
C      1.83641684    -0.82627022    -0.09640016
O      1.02150302    -0.16030996     0.89167060
H      0.78560363     2.17734227    -0.39364401
H     -0.87329744     1.94998753    -0.98745943
H     -0.56187707     2.09238846     0.75567590
H     -2.00480349    -0.41385762    -0.61964348
H     -1.10246620    -1.62735771     0.29312475
H      0.36611737    -1.33019289    -1.71419597
H      1.21204557     0.21141090    -1.97862298
H      1.95492836    -1.89405967     0.12260640
H      2.82965107    -0.37095894    -0.17861574
      17
Molecule       7471 -1668.41715613   CC1(CC#N)COC1
C     -0.08930012     1.64897148     0.11500698
C      0.02095460     0.13313779     0.03404024
C     -1.34346647    -0.54169458    -0.22124699
C     -1.93631471    -0.15269106    -1.50009665
N     -2.38067499     0.16759405    -2.51779691
C      1.13917313    -0.46249531    -0.85994375
O      1.60739918    -1.29902582     0.21820723
C      0.78876224    -0.59239589     1.16865459
H      0.89009190     2.10054924     0.29760951
H     -0.48801603     2.06718833    -0.81479017
H     -0.75648918     1.95246178     0.92995578
H     -1.22319969    -1.63093018    -0.21244694
H     -2.04542527    -0.28867108     0.58239494
H      0.82573852    -1.04451840    -1.73366074
H      1.89661558     0.26987471    -1.16936764
H      1.38084665     0.08223670     1.80207931
H      0.21431495    -1.27198481     1.81001874
      16
Molecule       7472 -1546.48077113   NC1(CC#N)COC1
N     -0.09485429     1.57315037    -0.06759432
C     -0.03654501     0.12691908    -0.00408957
C      0.88883765    -0.54457555    -1.05348754
C      2.26376376    -0.06546109    -0.93912593
N      3.33409880     0.35217926    -0.81154850
C      0.15929469    -0.46008618     1.41470690
O     -0.99970478    -1.30638844     1.25940552
C     -1.40434286    -0.59161629     0.07605782
H      0.83203395     1.96943935     0.07173226
H     -0.40222918     1.88051982    -0.98724921
H      0.87469192    -1.63321690    -0.92888845
H      0.52105456    -0.32867849    -2.06401147
H      1.07158102    -1.03609925     1.60336238
H      0.02136359     0.29088799     2.20132216
H     -2.23051070     0.10317134     0.27017454
H     -1.67071488    -1.26806612    -0.74481196
      18
Molecule       7473 -1758.34177307   OC1(CC#C)CCC1
O      0.06523902     1.54981158    -0.28153349
C     -0.01934105     0.17981897     0.02777996
C      0.86754389    -0.64849996    -0.92912336
C      2.26247209    -0.22818190    -0.86100438
C      3.38948146     0.18378338    -0.77183646
C      0.14423610    -0.23086918     1.52506447
C     -1.13767385    -1.09743305     1.38950467
C     -1.47891614    -0.33105857     0.08181967
H      1.00199655     1.78060648    -0.33258160
H      0.78256577    -1.71512450    -0.68946257
H      0.49106688    -0.51649368    -1.95100728
H      4.39624389     0.51607623    -0.70900034
H      1.07548159    -0.72324781     1.81625809
H     -0.01654832     0.64039462     2.16446044
H     -0.91397965    -2.15258450     1.21041068
H     -1.86487852    -1.03619971     2.20093734
H     -2.15284866     0.50976538     0.26077412
H     -1.84400222    -0.90330789    -0.77553386
      16
Molecule       7474 -1566.74493441   OC1(CC#C)COC1
O      0.00797689     1.47682201    -0.10855286
C      0.00629635     0.08145023     0.01368199
C      0.93345592    -0.58324916    -1.02165843
C      2.30271980    -0.09965880    -0.88927655
C      3.40297328     0.36329622    -0.73928604
C      0.12485495    -0.52213655     1.43948143
O     -1.08917252    -1.27804671     1.24025244
C     -1.40842890    -0.52509224     0.05243416
H      0.92722089     1.76577167    -0.17888133
H      0.89479620    -1.67149007    -0.89671093
H      0.55524267    -0.35736681    -2.02649537
H      4.38958586     0.74018630    -0.62562669
H      0.98465803    -1.16481727     1.65809969
H      0.01583244     0.23910468     2.22239887
H     -2.17847621     0.23552211     0.23211350
H     -1.70954324    -1.16945206    -0.78160522
      17
Molecule       7475 -1676.01190323   OC1(CC#N)CCC1
O      0.06191199     1.54760922    -0.30690523
C     -0.02054558     0.18208086     0.01565698
C      0.84229441    -0.65892914    -0.95513437
C      2.24677620    -0.26262596    -0.88162695
N      3.33884519     0.10525629    -0.78722579
C      0.16218925    -0.22562412     1.51014519
C     -1.12427485    -1.08888561     1.39402162
C     -1.47975937    -0.32845422     0.08672658
H      0.98102028     1.83102246    -0.22114031
H      0.75615360    -1.72666758    -0.72752653
H      0.48305321    -0.50382582    -1.97812535
H      1.09524524    -0.71979085     1.79225095
H      0.01295343     0.64798852     2.14881997
H     -0.90618618    -2.14582524     1.21929995
H     -1.84048404    -1.01963577     2.21392990
H     -2.14878064     0.51541601     0.26741183
H     -1.85443820    -0.90431322    -0.76352541
      15
Molecule       7476 -1483.55349407   OC1(CC#N)COC1
O     -0.02195344     1.48616896    -0.12701590
C      0.00191190     0.09406404     0.00843171
C      0.91790386    -0.57109882    -1.04000490
C      2.29013892    -0.08737307    -0.90852885
N      3.34966014     0.35099356    -0.76075647
C      0.14342066    -0.50722980     1.43266436
O     -1.05196312    -1.29206102     1.23720229
C     -1.40183932    -0.53689013     0.06001324
H      0.88075670     1.82358409    -0.06630785
H      0.89687457    -1.65920544    -0.92116115
H      0.55133875    -0.33265955    -2.04434063
H      1.01923172    -1.12832640     1.64935360
H      0.01931640     0.25232096     2.21467212
H     -2.17860703     0.21242396     0.25546822
H     -1.70517424    -1.17990530    -0.77359839
      20
Molecule       7477 -1914.59288588   CC1(CC=O)CCC1
C     -0.12737536     1.52718748     0.11579098
C      0.01832693     0.00772774    -0.01153275
C     -1.32672787    -0.64606990    -0.37052696
C     -1.86332402    -0.20034520    -1.71171393
O     -2.95356745     0.27707782    -1.89924884
C      1.25351514    -0.39648890    -0.88549838
C      2.08161502    -0.58999668     0.41224554
C      0.75580961    -0.61134722     1.21930255
H      0.82321760     1.99409934     0.39282312
H     -0.45723887     1.97955781    -0.82612680
H     -0.86432013     1.78618771     0.88419028
H     -1.18685193    -1.73565829    -0.42345747
H     -2.08543999    -0.43875899     0.39170117
H     -1.15588661    -0.34796920    -2.56169048
H      1.09266008    -1.34323637    -1.41042662
H      1.61066487     0.34148111    -1.60895311
H      2.71195954    -1.47969730     0.46998587
H      2.69942607     0.28045692     0.64654430
H      0.71849592    -0.03961278     2.15072687
H      0.41749353    -1.63100332     1.42672715
      18
Molecule       7478 -1730.01160308   CC1(CC=O)CCO1
C     -0.10364363     1.74546623    -0.28181268
C      0.01212418     0.23358060    -0.15373881
C     -1.34855527    -0.43796774     0.09613610
C     -1.97392475    -0.01293541     1.40850124
O     -3.10736877     0.37836172     1.53046742
C      0.89302794    -0.47618023    -1.21488546
C      1.77910316    -0.87269980    -0.01900389
O      0.95091789    -0.13248594     0.90159854
H      0.88236333     2.19100366    -0.43801077
H     -0.74702699     2.01251032    -1.12705465
H     -0.53559738     2.18327902     0.62392535
H     -2.04935238    -0.22922046    -0.71808037
H     -1.19103809    -1.52402956     0.14802126
H     -1.29371198    -0.09815030     2.28295210
H      0.41488580    -1.29698823    -1.75199661
H      1.36183735     0.19846386    -1.93341909
H      1.79994152    -1.94342820     0.21870093
H      2.80842469    -0.49689491    -0.03371244
      18
Molecule       7479 -1723.91221104   CC1(CC=O)COC1
C     -0.21866216     1.57724860     0.09645896
C      0.03714254     0.07690343    -0.00235235
C     -1.23366428    -0.70147864    -0.38853755
C     -1.79878147    -0.29693617    -1.73216784
O     -2.94425167     0.01558324    -1.93219561
C      1.30099560    -0.36865460    -0.79080283
O      1.78729975    -1.12928761     0.33020088
C      0.77610024    -0.57632018     1.19488476
H      0.68678593     2.11168115     0.39961461
H     -0.54842259     1.99393876    -0.86180986
H     -1.00145437     1.79303272     0.83210942
H     -0.98673890    -1.77162729    -0.44458681
H     -2.01717788    -0.57470149     0.36553526
H     -1.06087422    -0.31085109    -2.56881465
H      1.14836535    -0.99722585    -1.67632424
H      1.97776087     0.45599897    -1.05391925
H      1.19603514     0.14488882     1.90993954
H      0.23394864    -1.35319431     1.74695248
      19
Molecule       7480 -1812.27432941   CC1(CCC1)NC=O
C     -0.00598226     1.61950524     0.16477042
C     -0.00361106     0.09396949     0.03988263
C      1.09863773    -0.43144321    -0.93099968
C      2.00206824    -0.71634142     0.29880978
C      0.74375815    -0.61639795     1.20422546
N     -1.35381034    -0.41403268    -0.18871750
C     -2.04305084    -0.22462214    -1.34107035
O     -1.62113620     0.36117692    -2.31831130
H      1.00717352     1.99554289     0.33911421
H     -0.38889487     2.06608640    -0.75563213
H     -0.63632585     1.93747662     1.00220996
H      0.77970745    -1.34902934    -1.42937338
H      1.45715459     0.27123066    -1.68446189
H      2.54267486    -1.66443460     0.31148546
H      2.71625951     0.08792973     0.49201521
H      0.82672870    -0.06486820     2.14447659
H      0.31800393    -1.60377433     1.40955867
H     -1.81777873    -0.88972827     0.56942527
H     -3.05321935    -0.68190747    -1.30051549
      18
Molecule       7481 -1744.64512389   CC1(CCC1)OC=O
C     -0.00773931     1.65709428     0.08415795
C     -0.02471957     0.13621978     0.00700839
C      1.05145797    -0.48329299    -0.93402880
C      1.92937353    -0.75167098     0.31876218
C      0.66416401    -0.56404612     1.20079324
O     -1.38322972    -0.32590759    -0.15456184
C     -1.94460183    -0.22878206    -1.37019788
O     -3.07668086    -0.54898056    -1.58770709
H      1.00309396     2.02029080     0.29262740
H     -0.33966832     2.10742293    -0.85711320
H     -0.67059004     2.00015016     0.88401136
H      0.69228570    -1.41526600    -1.37781412
H      1.45723919     0.15532112    -1.72238295
H      2.42863133    -1.72018046     0.37072200
H      2.67481264     0.03039312     0.48169394
H      0.75563637     0.01019577     2.12553822
H      0.17007579    -1.51399135     1.41566254
H     -1.25613841     0.16235163    -2.14282431
      17
Molecule       7482 -1621.12239496   CC1(COC1)NC=O
C     -0.03623310     1.65435235     0.20321978
C     -0.01040216     0.13448016     0.05880958
C      1.09747156    -0.40193116    -0.88248335
O      1.86492406    -0.88818340     0.24357886
C      0.78928231    -0.61067103     1.15274081
N     -1.33977555    -0.41331442    -0.17580734
C     -1.98441579    -0.27394408    -1.36195499
O     -1.51502603     0.27591539    -2.33808133
H      0.97253974     2.03619792     0.38694387
H     -0.42140791     2.10773275    -0.71315740
H     -0.67578764     1.95319997     1.04054689
H      0.77366721    -1.21211462    -1.54335214
H      1.64239468     0.34946307    -1.46145636
H      1.11069919    -0.00922643     2.01126971
H      0.30632206    -1.52981508     1.51693270
H     -1.82453879    -0.85744073     0.58844804
H     -2.99306718    -0.73264264    -1.34902882
      17
Molecule       7483 -1602.15466624   CC1(COC1)OC=N
C     -0.05652188     1.65147615     0.09146121
C     -0.02340255     0.13320546     0.01195352
C      1.09678393    -0.47467544    -0.87403245
O      1.84757779    -0.85635449     0.29298471
C      0.72992327    -0.56561413     1.15926074
O     -1.33370804    -0.40853098    -0.14583572
C     -1.91821136    -0.27188272    -1.35317959
N     -3.11298619    -0.64237322    -1.52014784
H      0.94694722     2.04009975     0.28724095
H     -0.41619205     2.09245217    -0.84385705
H     -0.72148378     1.97110299     0.89927846
H      0.76799719    -1.34459117    -1.45778598
H      1.65433206     0.21419679    -1.51856168
H      1.01868598     0.05422455     2.01454944
H      0.22121662    -1.47262979     1.50623695
H     -1.26026262     0.15874415    -2.12010845
H     -3.39131683    -0.49214399    -2.48768236
      16
Molecule       7484 -1551.96959645   CC1(COC1)OC=O
C     -0.04419919     1.66117179     0.08930667
C     -0.01890769     0.14417228     0.00633225
C      1.10274847    -0.47219204    -0.86989411
O      1.84454564    -0.84890066     0.30387291
C      0.71641267    -0.56490329     1.15851332
O     -1.34336374    -0.38098732    -0.16678350
C     -1.90003778    -0.29304097    -1.38985815
O     -3.01164400    -0.66389195    -1.61985755
H      0.95920711     2.04133937     0.30095450
H     -0.38682732     2.10634913    -0.85038973
H     -0.71783293     1.98392995     0.88858580
H      0.77628741    -1.34503337    -1.45074651
H      1.66417672     0.21198861    -1.51546132
H      0.99330631     0.04794533     2.02249149
H      0.20345810    -1.47488980     1.49161387
H     -1.22359059     0.14434056    -2.14898345
      18
Molecule       7485 -1731.54774626   OC1(CC=O)CCC1
O      0.24457928     1.52464421    -0.33741689
C      0.00063071     0.17772772     0.01418625
C      0.86470003    -0.66088699    -0.94214877
C      2.33099019    -0.31805957    -0.77622400
O      3.09616244    -0.96421815    -0.10382612
C      0.16152925    -0.23548872     1.50931276
C     -1.12385417    -1.09594205     1.37081747
C     -1.47697911    -0.30998270     0.07903647
H     -0.23591702     2.08762352     0.27804653
H      0.72734691    -1.72475256    -0.73240658
H      0.54756579    -0.44467576    -1.96881369
H      2.66456162     0.60197451    -1.30011590
H      1.09349038    -0.72667305     1.79566450
H      0.00245527     0.62756224     2.16478342
H     -0.89933142    -2.14626780     1.16990018
H     -1.84249595    -1.05021777     2.19063258
H     -2.14478796     0.53320670     0.28596523
H     -1.86844360    -0.86051441    -0.78047871
      16
Molecule       7486 -1539.75512464   OC1(CC=O)COC1
O      0.15411038     1.45975327    -0.14002463
C      0.02504496     0.06691285     0.00428298
C      0.94567999    -0.57094205    -1.04157548
C      2.38429989    -0.15773199    -0.79103601
O      3.12960591    -0.76737666    -0.06536153
C      0.15807481    -0.55128851     1.42170234
O     -1.05610939    -1.30591435     1.22883623
C     -1.39716193    -0.54726249     0.05453089
H     -0.37066961     1.89091428     0.54319320
H      0.87048408    -1.65875714    -0.96521173
H      0.62549041    -0.24579804    -2.03727160
H      2.71274854     0.77305801    -1.29912750
H      1.02632617    -1.18580080     1.61958304
H      0.05842755     0.19620368     2.22368594
H     -2.17533013     0.20604991     0.25352040
H     -1.71536186    -1.18293287    -0.77910587
      22
Molecule       7487 -2032.99262751   CC1(CCO)CCC1
C      0.02852354     1.60312573     0.10560339
C     -0.01257603     0.07449570     0.00726533
C     -1.42534276    -0.45661329    -0.24789182
C     -2.05960336    -0.00379211    -1.55897159
O     -3.28761441    -0.70566892    -1.70428638
C      1.11799820    -0.48087729    -0.92414708
C      1.99380885    -0.75416793     0.32717088
C      0.72999987    -0.59058817     1.21282146
H      1.03546157     1.95508428     0.35421576
H     -0.25917186     2.08061424    -0.83716507
H     -0.65077983     1.96373930     0.88690638
H     -1.40225965    -1.55331066    -0.25813154
H     -2.08728726    -0.16830367     0.57947329
H     -2.22933206     1.08348580    -1.55047436
H     -1.37778284    -0.22099865    -2.39789836
H     -3.71085428    -0.40406685    -2.51326226
H      0.81519915    -1.40622719    -1.42379235
H      1.51901090     0.20205786    -1.67874384
H      2.50851422    -1.71654820     0.37102116
H      2.73263604     0.03268496     0.50077692
H      0.82559855     0.01017933     2.12196439
H      0.28643771    -1.55389609     1.48210274
      20
Molecule       7488 -1848.94284523   CC1(CCO)CCO1
C     -0.05786361     1.73859485    -0.25000178
C     -0.02431777     0.22194485    -0.10719970
C     -1.39589569    -0.39736534     0.16984935
C     -2.04578481     0.06926368     1.47641717
O     -3.25865431    -0.61838350     1.74948499
C      0.81215292    -0.52337184    -1.18256234
C      1.74001296    -0.89728277    -0.01218237
O      0.92908294    -0.17105985     0.93125270
H      0.93982519     2.12096433    -0.48335683
H     -0.74034051     2.03903432    -1.05275129
H     -0.38873964     2.21312601     0.67825310
H     -2.07096349    -0.19087523    -0.67006632
H     -1.27149715    -1.48776272     0.21751784
H     -1.32438004    -0.03699539     2.29909796
H     -2.32227348     1.12613242     1.41563481
H     -3.04076623    -1.54264744     1.90623417
H      0.30344816    -1.35760147    -1.66903767
H      1.25569842     0.12019169    -1.94446655
H      1.79380229    -1.96622420     0.22927218
H      2.76099454    -0.50005883    -0.06494475
      20
Molecule       7489 -1842.90181157   CC1(CCO)COC1
C      0.02325499     1.62967220     0.09786012
C     -0.00413625     0.10316710     0.01130559
C     -1.41940116    -0.47728526    -0.02711997
C     -2.26073063    -0.03561702    -1.22056339
O     -3.47408889    -0.77166012    -1.17852648
C      0.99475239    -0.47553992    -1.02919420
O      1.86837975    -0.96649054     0.00488849
C      0.93955915    -0.58090883     1.03649350
H      1.05182446     1.99237798     0.19280157
H     -0.40893630     2.09548102    -0.79398541
H     -0.54089975     1.98512452     0.96776532
H     -1.36307213    -1.57210517    -0.05054206
H     -1.95354409    -0.21249852     0.89443039
H     -2.45519832     1.04654435    -1.17525831
H     -1.71099318    -0.22880272    -2.15734872
H     -4.02977040    -0.47847335    -1.90643845
H      0.59919317    -1.29016967    -1.65178760
H      1.49476865     0.25497319    -1.67785722
H      1.40137040     0.07925942     1.78158100
H      0.51027508    -1.45254765     1.54907453
      24
Molecule       7490 -2222.46785666   CCCC1(C)CCC1
C      0.13686302     1.62578890    -0.11704378
C      0.07887919     0.10104810     0.01710078
C     -1.33785256    -0.45757808    -0.17231756
C     -1.48857920    -1.96398480     0.06401093
C     -0.66725830    -2.79356825    -0.92783752
C     -1.29265182    -2.45523861     1.53821899
C     -2.59534639    -3.28947860     1.41717751
C     -2.96426846    -2.47819238     0.14699407
H      1.15586096     2.00166849     0.01941471
H     -0.20750110     1.94929981    -1.10582949
H     -0.50103383     2.11382609     0.62843868
H      0.76012952    -0.35009958    -0.71390624
H      0.45514102    -0.19280344     1.00590462
H     -2.01517011     0.06927635     0.51440265
H     -1.69000267    -0.21640647    -1.18632332
H      0.40681355    -2.61222266    -0.81762267
H     -0.83344396    -3.86601997    -0.77964202
H     -0.94519669    -2.55568871    -1.96154144
H     -0.36857064    -2.99563469     1.76264529
H     -1.39436544    -1.63584317     2.25678135
H     -2.39850191    -4.34242750     1.19898947
H     -3.29399989    -3.24337144     2.25569155
H     -3.66569185    -1.66679059     0.36451317
H     -3.34039467    -3.03567264    -0.71585997
      22
Molecule       7491 -2038.26558958   CCCC1(C)CCO1
C     -0.02233963     1.61572982     0.05820687
C      0.02292210     0.08526452     0.03568504
C      0.48891168    -0.47225622    -1.31477286
C      0.71988481    -1.98567893    -1.33175567
C     -0.53826421    -2.80033871    -1.06052705
C      1.58687629    -2.48644979    -2.51932305
C      2.64417959    -2.79610315    -1.44419116
O      1.77552573    -2.35013404    -0.38585781
H      0.96620871     2.04435507    -0.14127199
H     -0.70955345     2.00587462    -0.70134839
H     -0.35626380     1.98956849     1.03125144
H      0.70370403    -0.27992258     0.81291516
H     -0.97092243    -0.30733028     0.28112347
H     -0.23408421    -0.21635510    -2.10225108
H      1.43304832     0.01518649    -1.59067983
H     -1.31528896    -2.57259974    -1.79894133
H     -0.31723194    -3.87029741    -1.11067525
H     -0.93653601    -2.58661647    -0.06481679
H      1.18642935    -3.35656694    -3.04293602
H      1.86040701    -1.72220680    -3.24922364
H      2.91847487    -3.85217354    -1.33110477
H      3.56461516    -2.20107806    -1.49913829
      22
Molecule       7492 -2032.52387793   CCCC1(C)COC1
C     -0.09205103     1.59843974     0.14702595
C      0.00082299     0.07073721     0.08608829
C     -1.36646046    -0.59590810    -0.11398326
C     -1.36041010    -2.12912990    -0.09036673
C     -0.50556593    -2.74502531    -1.19649037
C     -1.14695712    -2.75955653     1.31355596
O     -2.48212667    -3.29958661     1.33482748
C     -2.77661999    -2.75316299     0.03493386
H      0.89363872     2.05301709     0.28663304
H     -0.51851362     2.00525342    -0.77668400
H     -0.73034165     1.92438527     0.97570613
H      0.67861601    -0.21635457    -0.72626543
H      0.45830015    -0.30349298     1.01169930
H     -2.05065699    -0.24013416     0.66831268
H     -1.79655769    -0.25868424    -1.06813698
H      0.55183547    -2.48543631    -1.08340555
H     -0.58005131    -3.83719665    -1.18339855
H     -0.83070117    -2.39842543    -2.18443394
H     -0.38424315    -3.54759070     1.36772823
H     -0.97952890    -2.04958563     2.13461630
H     -3.60712215    -2.03529747     0.06909908
H     -3.01483605    -3.53660805    -0.69675867
      22
Molecule       7493 -2039.19932367   CCCC1(O)CCC1
C     -0.19420436     1.57067704     0.26616723
C     -0.04133704     0.05715962     0.08693888
C     -1.38742260    -0.66519965    -0.05052351
C     -1.28640514    -2.19078330    -0.16807646
O     -0.52566043    -2.57963158    -1.29900815
C     -0.95023855    -2.91372170     1.17881471
C     -2.46116683    -3.22825733     1.34739325
C     -2.66671706    -2.89353295    -0.15471476
H      0.77930134     2.06444145     0.34540014
H     -0.72701395     2.01644689    -0.58083368
H     -0.76230808     1.80496845     1.17315997
H      0.56879724    -0.13128370    -0.80683967
H      0.51692233    -0.35574900     0.93740827
H     -2.01890099    -0.41861885     0.81345186
H     -1.91156603    -0.29003694    -0.93929731
H      0.35911036    -2.20999713    -1.21110367
H     -0.36404600    -3.81502820     0.98205773
H     -0.46009489    -2.33279034     1.96507459
H     -2.72362050    -4.23746831     1.67026807
H     -2.96386287    -2.51625292     2.00716898
H     -3.53499752    -2.29085360    -0.43435035
H     -2.63235378    -3.78575187    -0.78408785
      20
Molecule       7494 -1848.74455224   CCCC1(O)COC1
C     -0.04745038     1.56651751     0.07626843
C     -0.00271573     0.03635238     0.09929243
C     -1.38808730    -0.59571137    -0.07584941
C     -1.38023877    -2.11998320    -0.07999611
O     -0.55945945    -2.53748562    -1.14422772
C     -1.15856308    -2.77929888     1.31029366
O     -2.55996142    -3.09377807     1.41832341
C     -2.78914876    -2.76025974     0.03537685
H      0.95132880     1.99572940     0.20241853
H     -0.45029150     1.93582239    -0.87343197
H     -0.68249744     1.95960673     0.87832354
H      0.65604629    -0.33222045    -0.69314432
H      0.43725670    -0.30100130     1.04706180
H     -2.06053776    -0.25980007     0.72331760
H     -1.82860899    -0.25817102    -1.02321763
H     -0.52664296    -3.49993553    -1.14765395
H     -0.53177495    -3.68347819     1.26608261
H     -0.81098352    -2.14399240     2.13241136
H     -3.65853672    -2.10642576    -0.09811608
H     -2.91070455    -3.65515783    -0.59417007
      22
Molecule       7495 -2035.86975842   CCOC1(C)CCC1
C      0.05444302     1.54847522    -0.11223871
C      0.08065530     0.03036431    -0.02610751
O     -1.24299500    -0.44017708    -0.20310507
C     -1.45850417    -1.81525401     0.05073498
C     -0.71420564    -2.71358421    -0.93708831
C     -1.32188622    -2.28139358     1.53825440
C     -2.70540285    -2.97448662     1.40670885
C     -2.97412886    -2.12849780     0.13321518
H      1.06292699     1.95705248     0.00421201
H     -0.34007304     1.86818770    -1.08105963
H     -0.58487756     1.96680107     0.67041575
H      0.75220978    -0.37847843    -0.79654246
H      0.47502346    -0.29071698     0.95130789
H      0.37106762    -2.64933026    -0.81018615
H     -0.99896065    -3.76053917    -0.79363502
H     -0.96154521    -2.42850479    -1.96481968
H     -0.46221503    -2.90298484     1.80225277
H     -1.36341426    -1.42124158     2.21189802
H     -2.61583430    -4.04192997     1.18859423
H     -3.40142719    -2.85302765     2.23878654
H     -3.52567703    -1.21258021     0.35702701
H     -3.43099982    -2.62193800    -0.72848389
      20
Molecule       7496 -1844.51890347   CCOC1(C)COC1
C     -0.01424945     1.53755421    -0.07070263
C     -0.01797947     0.02040874     0.02175866
O      0.79808518    -0.48283025    -1.02370594
C      0.75731552    -1.87635243    -1.22788294
C      1.27219348    -2.68264881    -0.03995739
C     -0.53697690    -2.44219816    -1.88049917
O      0.21713552    -2.95733274    -2.99566651
C      1.40192514    -2.24775299    -2.57885575
H      1.00572429     1.92184668     0.01994187
H     -0.41838996     1.86520055    -1.03253685
H     -0.62115128     1.97069504     0.73001962
H      0.36029766    -0.30047249     1.00366649
H     -1.04519434    -0.36700267    -0.07426267
H      0.61350269    -2.59468575     0.82953915
H      1.32985155    -3.74220942    -0.30568844
H      2.27185417    -2.34038847     0.24634655
H     -1.07076029    -3.23535782    -1.34423036
H     -1.24544605    -1.66079866    -2.18653055
H      1.60197614    -1.36633138    -3.20005998
H      2.28520486    -2.89573889    -2.55221914
      22
Molecule       7497 -2030.33951747   COCC1(C)CCC1
C     -0.06468965     1.37706102    -0.02705805
O     -0.10366501    -0.02781823    -0.06131100
C      0.73662773    -0.58166463    -1.05232937
C      0.63876746    -2.10368116    -1.00320936
C      1.12088759    -2.63885062     0.34074187
C     -0.75337290    -2.60633327    -1.50492809
C     -0.14008708    -2.86251789    -2.90805155
C      1.27603351    -2.73115141    -2.28384227
H      0.94661025     1.75376706     0.19576876
H     -0.38918250     1.81974065    -0.98269927
H     -0.74494950     1.70645366     0.76242701
H      0.44237510    -0.20724836    -2.04836017
H      1.78345110    -0.26886295    -0.88651050
H      0.53698104    -2.21152654     1.16095417
H      1.03019923    -3.72920628     0.38308806
H      2.17432518    -2.38379135     0.51100524
H     -1.05052136    -3.53361875    -1.00689556
H     -1.57867114    -1.89481834    -1.43000957
H     -0.38082323    -3.81370161    -3.38813806
H     -0.36166834    -2.06103684    -3.61773471
H      2.01019562    -2.12225931    -2.82126347
H      1.72975975    -3.70323155    -2.07069100
      20
Molecule       7498 -1844.83705077   COCC1(C)CCO1
C      0.69066115     1.44243752     0.00920250
O      0.92264215     0.06065745     0.14345578
C     -0.06004137    -0.59256751     0.91661872
C      0.28436276    -2.07805062     0.99465867
C      0.26819106    -2.74367162    -0.36978561
C      1.48298826    -2.40579422     1.92032270
C      0.41672135    -2.99075135     2.86508631
O     -0.64062390    -2.71797609     1.92012946
H      0.68079615     1.95141404     0.98605948
H      1.50225265     1.85447047    -0.59554164
H     -0.26781312     1.64840527    -0.49276777
H     -0.10158162    -0.17188909     1.93480127
H     -1.06190557    -0.47249504     0.47026804
H      0.97723484    -2.24690558    -1.03784876
H      0.53279553    -3.80141547    -0.28690111
H     -0.73139602    -2.67393054    -0.81198588
H      2.18327317    -3.13437567     1.50868153
H      2.03903902    -1.54219881     2.28737002
H      0.49887536    -4.06154065     3.08574617
H      0.27150875    -2.44910335     3.80828351
      20
Molecule       7499 -1840.20477587   COCC1(C)COC1
C     -0.09642112     1.36505706     0.17031230
O     -0.02631100    -0.04023519     0.13374674
C     -1.27629186    -0.65214574    -0.09978619
C     -1.08708422    -2.16426659    -0.10870161
C     -0.15139080    -2.61745510    -1.22191032
C     -0.82411217    -2.72904788     1.31022014
O     -2.18149576    -3.20981703     1.41737339
C     -2.43741656    -2.90950631     0.03213511
H      0.91234276     1.73891409     0.36152597
H     -0.45490325     1.78093353    -0.78466424
H     -0.76529347     1.71993421     0.97021829
H     -1.99518006    -0.36855787     0.68778113
H     -1.69732010    -0.31641027    -1.06464715
H      0.82113659    -2.12675315    -1.12928732
H      0.00108508    -3.70079852    -1.19190614
H     -0.56179212    -2.36252708    -2.20614941
H     -0.09626262    -3.55098224     1.34226325
H     -0.57606114    -1.99943563     2.08856671
H     -3.34996354    -2.31391483    -0.10121580
H     -2.51514101    -3.81874444    -0.58029635
      20
Molecule       7500 -1848.10261005   COCC1(O)CCC1
C     -0.14605863     1.33674735     0.20539776
O     -0.05081482    -0.06749787     0.14358012
C     -1.30412016    -0.71335439     0.00819339
C     -1.02297007    -2.20104559    -0.15930081
O     -0.18685351    -2.39943515    -1.27566910
C     -0.61730945    -2.90487144     1.17462969
C     -2.08423367    -3.39394415     1.31903528
C     -2.30884290    -3.06011918    -0.18211021
H      0.86873524     1.73076874     0.29923958
H     -0.60954953     1.75366817    -0.70201581
H     -0.73655062     1.66427286     1.07473298
H     -1.93836586    -0.52224448     0.88850754
H     -1.83315074    -0.33722606    -0.88306533
H      0.48826152    -1.71011162    -1.22951178
H      0.06897879    -3.72739020     0.96026312
H     -0.19572239    -2.28010600     1.96538605
H     -2.23417055    -4.43191888     1.62166656
H     -2.67612970    -2.75604415     1.98092843
H     -3.24127322    -2.56629038    -0.47141656
H     -2.15422410    -3.92880713    -0.82642089
      18
Molecule       7501 -1656.71975211   COCC1(O)COC1
C     -0.05868685     1.35801874    -0.02217395
O     -0.07890348    -0.05173220    -0.06350077
C      0.67981455    -0.59844363    -1.12551094
C      0.63749190    -2.10922971    -0.95769299
O      1.10209041    -2.47655132     0.31363028
C     -0.67456898    -2.76832177    -1.46287453
O     -0.00931710    -3.21736702    -2.66433333
C      1.28353918    -2.88633620    -2.11797460
H      0.96458910     1.74519471     0.09721649
H     -0.48932982     1.79417083    -0.93577184
H     -0.65941487     1.66825691     0.83583076
H      0.26773334    -0.30358688    -2.10291956
H      1.72412049    -0.24832941    -1.07124931
H      0.75466301    -1.81547961     0.92664089
H     -0.99072618    -3.60419392    -0.82634350
H     -1.52729742    -2.11567349    -1.67803001
H      1.90382964    -2.32335987    -2.82592262
H      1.83202642    -3.76973372    -1.76715686
      20
Molecule       7502 -1849.13862818   OCCC1(O)CCC1
O     -0.32899152     1.44861764     0.32931622
C     -0.05803385     0.06873219     0.13686638
C     -1.39502259    -0.64669169    -0.02218527
C     -1.28864055    -2.16798401    -0.16980703
O     -0.54519177    -2.53482449    -1.32127823
C     -0.93439695    -2.92048872     1.15630286
C     -2.44343211    -3.23513865     1.34059439
C     -2.66937218    -2.87000350    -0.15123288
H      0.50973119     1.91269742     0.40624529
H      0.55941559    -0.08405969    -0.76413504
H      0.49824406    -0.34902005     0.99210729
H     -2.01484819    -0.40479192     0.84916924
H     -1.90569495    -0.24190074    -0.90340011
H      0.35572132    -2.20968764    -1.22371064
H     -0.35462488    -3.81903896     0.92999666
H     -0.43149915    -2.35917921     1.94849059
H     -2.70363716    -4.24988477     1.64726588
H     -2.93405637    -2.53468718     2.02122173
H     -3.54047783    -2.26149981    -0.40714956
H     -2.64277253    -3.74884004    -0.79955594
      18
Molecule       7503 -1659.13440855   OCCC1(O)COC1
O     -0.16504048     1.44584208     0.09871695
C      0.00677515     0.03720503     0.03411457
C     -1.38053979    -0.58198425    -0.09444901
C     -1.37101514    -2.10392037    -0.08224843
O     -0.54434079    -2.53168720    -1.13926875
C     -1.15214666    -2.75314128     1.31415367
O     -2.55011591    -3.08239121     1.41492753
C     -2.77937859    -2.74423495     0.03354299
H      0.70554908     1.85372266     0.09608314
H      0.62184977    -0.25794611    -0.82602042
H      0.50653635    -0.34242819     0.94112872
H     -2.00923643    -0.22389708     0.72794810
H     -1.83786097    -0.23549946    -1.02817138
H     -0.52876708    -3.49467402    -1.14670895
H     -0.51425458    -3.64978278     1.27943047
H     -0.81785886    -2.10800469     2.13419679
H     -3.64765176    -2.08874852    -0.09758898
H     -2.90182663    -3.63632662    -0.59974590
      20
Molecule       7504 -1948.73944114   CC#CC1(C)CC1C
C      0.05396108     1.48537497     0.01748205
C      0.02820889     0.02926505     0.02043862
C      0.00498907    -1.17629382     0.02953822
C      0.01936195    -2.61685850     0.01042130
C      1.18047400    -3.22815123    -0.76196990
C     -0.47470944    -3.35020763     1.25351694
C     -1.31329672    -3.36512527     0.00537612
C     -2.63797066    -2.64172870    -0.05351808
H      0.97732312     1.86355619    -0.43566749
H     -0.78532267     1.90196780    -0.55108859
H     -0.00226852     1.89027591     1.03440827
H      2.13994591    -2.92098914    -0.33343687
H      1.13059179    -4.32129161    -0.73553155
H      1.16340539    -2.91118810    -1.80972750
H      0.05617582    -4.25090742     1.54427137
H     -0.81637785    -2.74061304     2.08282571
H     -1.28390546    -4.29223547    -0.56257733
H     -2.59281209    -1.69349468     0.48858959
H     -2.92208641    -2.41789861    -1.08757526
H     -3.43381241    -3.25101229     0.38917712
      18
Molecule       7505 -1761.12289504   CC#CC1(C)CC1O
C     -0.14493694     1.41765451     0.02379049
C     -0.08117478    -0.03756522     0.02313126
C      0.00962665    -1.24142734     0.04074909
C      0.05361419    -2.67899016     0.01822569
C      1.16694193    -3.30312467    -0.80748368
C     -0.42652224    -3.41509385     1.27589605
C     -1.30898895    -3.36469823     0.06130588
O     -2.47846715    -2.61450481     0.06459831
H      0.85700908     1.85397417     0.10239834
H     -0.60284599     1.80278348    -0.89402306
H     -0.73312255     1.78929792     0.87009081
H      2.14914208    -3.04787550    -0.39644516
H      1.07637893    -4.39357122    -0.81139159
H      1.13111371    -2.95358168    -1.84401560
H      0.07648391    -4.34328475     1.52733463
H     -0.72475348    -2.80524252     2.12058492
H     -1.40792475    -4.26986219    -0.53296101
H     -2.22894514    -1.68639514    -0.04612421
      19
Molecule       7506 -1819.48943328   CC#CC1(C)CN1C
C      0.12384219     1.49861656     0.06705357
C      0.07887586     0.04347199     0.06749754
C      0.04211912    -1.16152627     0.08256976
C      0.03918453    -2.60500965     0.03511836
C      1.14206871    -3.21959223    -0.80945925
C     -0.48378874    -3.34578875     1.23482633
N     -1.24397778    -3.33828393    -0.00416046
C     -2.48957875    -2.58376826    -0.01424564
H      1.14980615     1.86092533    -0.06204638
H     -0.47874851     1.91821602    -0.74632563
H     -0.25592336     1.91092291     1.00852900
H      2.12693989    -2.94009947    -0.42242326
H      1.05136644    -4.30837205    -0.80431550
H      1.07233894    -2.87192682    -1.84478492
H     -0.03418724    -4.29535370     1.51687368
H     -0.84701247    -2.74253187     2.06520404
H     -2.45801440    -1.66296706     0.58636133
H     -2.73734867    -2.31096812    -1.04471028
H     -3.28669071    -3.22771948     0.37065588
      19
Molecule       7507 -1824.93370543   CC#CC1(C)NC1C
C      0.08101350     1.49200688     0.01579237
C      0.03854162     0.03685244     0.00710314
C     -0.00269355    -1.16716751     0.01676354
C     -0.01079174    -2.61068256    -0.02536880
C      1.17984287    -3.22279882    -0.74590685
N     -0.51289728    -3.28578889     1.20300710
C     -1.31065827    -3.36062312    -0.02907492
C     -2.65771255    -2.68444479    -0.01284826
H      1.06915965     1.86275038    -0.27863200
H     -0.65251139     1.91886099    -0.67741798
H     -0.13656862     1.88820575     1.01388454
H      2.11397018    -2.96670035    -0.23531991
H      1.09244359    -4.31396992    -0.78183491
H      1.24835969    -2.85064390    -1.77278566
H      0.01100291    -4.14757583     1.34045415
H     -1.28057070    -4.30271052    -0.57710863
H     -2.59964603    -1.72745887     0.50953947
H     -3.01302502    -2.50299932    -1.03293837
H     -3.39536044    -3.31260004     0.49791390
      18
Molecule       7508 -1764.03893154   CC#CC1(C)OC1C
C      0.08899467     1.49196998     0.02938074
C      0.03303134     0.03806396    -0.00342153
C     -0.02134577    -1.16547869    -0.01841724
C     -0.02692081    -2.60944636    -0.06939914
C      1.19807280    -3.23743161    -0.70446812
O     -0.49693120    -3.27859077     1.12328567
C     -1.31185588    -3.35080706    -0.04699941
C     -2.66198929    -2.68842088     0.01123967
H      1.08802310     1.85697011    -0.23279381
H     -0.62313188     1.93533507    -0.67537204
H     -0.15167606     1.87232531     1.02818420
H      2.09762300    -2.96008433    -0.14698277
H      1.10863557    -4.32660830    -0.70146508
H      1.31780581    -2.89099190    -1.73551137
H     -1.29830900    -4.33241427    -0.52748838
H     -2.58235869    -1.68043344     0.42294613
H     -3.09955545    -2.62661558    -0.99104344
H     -3.34207492    -3.27244290     0.64012416
      18
Molecule       7509 -1760.87189125   CC#CC1(O)CC1C
C      0.09443701     1.51414193     0.04149431
C      0.04478137     0.05939184     0.03954246
C     -0.00188563    -1.14535369     0.03064949
C      0.00192247    -2.58549141     0.01281066
O      1.02948997    -3.17192065    -0.74980252
C     -0.46261011    -3.35046715     1.24653403
C     -1.28899970    -3.37015229    -0.01765086
C     -2.63716819    -2.69392748    -0.08893892
H      0.98757652     1.87559095    -0.48028990
H     -0.77764277     1.94541597    -0.46262218
H      0.12276401     1.91514154     1.06088346
H      1.86805978    -2.87088661    -0.38175360
H      0.10931086    -4.23687820     1.49714743
H     -0.82727795    -2.77450036     2.09040833
H     -1.19231405    -4.27888381    -0.60519866
H     -2.63684430    -1.75345543     0.46909699
H     -2.91064724    -2.46559535    -1.12448030
H     -3.41648776    -3.33836973     0.33208852
      16
Molecule       7510 -1572.34482891   CC#CC1(O)CC1O
C     -0.02801228     1.48084342     0.05397952
C     -0.03288798     0.02553160     0.03947876
C     -0.03769815    -1.18005420     0.03523757
C     -0.01456174    -2.61756607    -0.00578113
O      0.87380576    -3.19672020    -0.92704008
C     -0.32173978    -3.41802670     1.25897780
C     -1.31611971    -3.38042060     0.13622964
O     -2.50184753    -2.69455399     0.37086683
H      0.87396854     1.87429656     0.53591378
H     -0.06973925     1.89143183    -0.96096868
H     -0.89207799     1.86953428     0.60417222
H      1.76918933    -2.98475722    -0.63942642
H      0.25121404    -4.32706189     1.40189764
H     -0.57649373    -2.86054310     2.15235649
H     -1.38891389    -4.26314400    -0.49852232
H     -2.64343494    -2.08279555    -0.36031837
      18
Molecule       7511 -1752.21414311   CC1(CC#C)CC1O
C     -0.07742556     1.68084441     0.29303195
C     -0.07063541     0.17761106     0.10818873
C     -1.38908650    -0.41638095    -0.39036095
C     -1.74584256     0.01765778    -1.73871740
C     -2.02364026     0.38392266    -2.84945148
C      1.21021749    -0.49059317    -0.35671255
C      0.72610948    -0.66929282     1.06381827
O      1.38083346    -0.01672054     2.11286038
H      0.86960687     2.02700837     0.70961630
H     -0.25183437     2.18422423    -0.66294863
H     -0.87326462     1.98392656     0.98354301
H     -1.33086191    -1.51209636    -0.37173174
H     -2.19475121    -0.14236677     0.30468629
H     -2.27626977     0.70243573    -3.83019322
H      1.14889435    -1.32975799    -1.04208273
H      2.07325290     0.15115366    -0.50110873
H      0.30749141    -1.64079124     1.33162998
H      2.24439561    -0.42750955     2.22376678
      17
Molecule       7512 -1670.69689803   CC1(CC#N)CC1O
C     -0.09767802     1.66984344     0.24808323
C     -0.07342924     0.16301973     0.09547667
C     -1.38583789    -0.45493715    -0.38312332
C     -1.73750377    -0.04694917    -1.74558073
N     -2.00097472     0.28276876    -2.82131024
C      1.21247479    -0.50558554    -0.35574800
C      0.73058716    -0.65951823     1.06805309
O      1.37196592     0.02440417     2.10200523
H      0.84319756     2.03060503     0.66528783
H     -0.26555491     2.15550932    -0.71856051
H     -0.90073213     1.98000201     0.92671424
H     -1.32872802    -1.54893764    -0.36061865
H     -2.20618029    -0.16754702     0.28634775
H      1.15951206    -1.36034941    -1.02214973
H      2.06691674     0.14306126    -0.51645605
H      0.32012038    -1.62903017     1.35488180
H      2.23983012    -0.37254772     2.22941268
      20
Molecule       7513 -1939.91289295   CC1CC1(C)CC#C
C     -0.03039238     1.43641390    -0.30065599
C      0.08158961    -0.03524041     0.03448801
C      1.41277613    -0.75436160     0.01256315
C      0.68536775    -0.55935046     1.32235280
C      1.25914602     0.38863164     2.35717951
C      0.00384195    -1.79169018     1.92549051
C      0.91147936    -2.65378977     2.67881446
C      1.67137635    -3.35292226     3.29471279
H      0.84494067     2.00255394     0.02896729
H     -0.11890539     1.57689286    -1.38373835
H     -0.91346324     1.88907174     0.16458648
H     -0.75894521    -0.62050779    -0.33374484
H      1.46519605    -1.75184089    -0.41169440
H      2.30249823    -0.15608011    -0.15926737
H      1.79484898     1.22240035     1.89795594
H      0.46979935     0.80738045     2.99349689
H      1.96307177    -0.14151098     3.00685303
H     -0.81564276    -1.46922754     2.58322924
H     -0.46302054    -2.37836802     1.12458260
H      2.33602685    -3.97724235     3.83834243
      19
Molecule       7514 -1858.57825312   CC1CC1(C)CC#N
C     -0.02591682     1.45230050    -0.26526422
C      0.07507183    -0.02616460     0.04143033
C      1.39718109    -0.75889463    -0.00401398
C      0.68547538    -0.57480391     1.31666702
C      1.27887779     0.34654628     2.36466818
C     -0.00940003    -1.80545944     1.90230581
C      0.90779581    -2.68508284     2.63200518
N      1.64417053    -3.36682437     3.20526918
H      0.86042971     2.00310204     0.06022743
H     -0.12858758     1.61051773    -1.34427598
H     -0.89739225     1.90514300     0.22050968
H     -0.77515592    -0.59657029    -0.32748826
H      1.43540574    -1.74939597    -0.44562054
H      2.29316421    -0.16913820    -0.17033298
H      1.80954832     1.18708305     1.91312421
H      0.50173853     0.75505131     3.02187621
H      1.99449965    -0.19554328     2.99205208
H     -0.81036496    -1.50135514     2.58826899
H     -0.48184467    -2.39194773     1.10682098
      18
Molecule       7515 -1755.35357298   CC1CC1(O)CC#C
C      0.00515837     1.47855516    -0.15241820
C      0.07229961    -0.02300937     0.01692447
C      1.40667502    -0.75272568    -0.04148288
C      0.64719271    -0.63863738     1.25876605
O      1.11693998     0.26265358     2.21996956
C     -0.00816462    -1.87825709     1.86259185
C      0.92585330    -2.61162428     2.71384114
C      1.73346117    -3.15844830     3.41770260
H      0.83583621     1.96471806     0.36324159
H      0.04515907     1.75234532    -1.21218865
H     -0.92448917     1.88171624     0.26351756
H     -0.76820028    -0.56254056    -0.41471801
H      1.46376854    -1.71332518    -0.54280503
H      2.29574418    -0.13743055    -0.13113599
H      1.78949866    -0.19943788     2.73591630
H     -0.87775075    -1.56907051     2.45655028
H     -0.38018916    -2.52974953     1.06350162
H      2.42839182    -3.67012226     4.03655227
      17
Molecule       7516 -1673.37385342   CC1CC1(O)CC#N
C     -0.00191286     1.47218762    -0.15520409
C      0.07211472    -0.02700247     0.02826265
C      1.40749584    -0.75221336    -0.02194743
C      0.65323999    -0.62532669     1.27858837
O      1.11663069     0.28098282     2.23531671
C     -0.01400240    -1.85625452     1.88839736
C      0.93294316    -2.61325033     2.70968068
N      1.71584932    -3.16726386     3.35468012
H      0.82416298     1.96797351     0.35844024
H      0.04072379     1.73402754    -1.21751649
H     -0.93545741     1.87357649     0.25292550
H     -0.76708105    -0.57484568    -0.39466418
H      1.46917260    -1.71949990    -0.50942452
H      2.29542136    -0.13662315    -0.12049416
H      1.90235215    -0.09520103     2.65013273
H     -0.85332752    -1.54437638     2.52027860
H     -0.41190554    -2.51004608     1.10583269
      19
Molecule       7517 -1817.98529308   CC1NC1(C)CC#C
C      0.00522006     1.39798129    -0.35850241
C      0.06978665    -0.04752533     0.07390943
N      1.39869179    -0.68849324     0.11619596
C      0.63649534    -0.53175377     1.36675604
C      1.23926818     0.40442290     2.39321332
C     -0.01148821    -1.78460535     1.96600361
C      0.94535234    -2.67869683     2.61346793
C      1.74584314    -3.40777987     3.13553603
H      0.85388229     1.96955155     0.02188231
H      0.02224151     1.46759591    -1.45156181
H     -0.91873887     1.86998264    -0.00646854
H     -0.74721250    -0.65400989    -0.31941344
H      1.35406410    -1.64898106    -0.21572360
H      1.77692723     1.22244176     1.91255997
H      0.46361886     0.82695839     3.04230294
H      1.94927023    -0.13882727     3.02492208
H     -0.77680529    -1.48348881     2.69428372
H     -0.54165625    -2.33338099     1.17714317
H      2.44855650    -4.05499531     3.59881799
      18
Molecule       7518 -1735.90956458   CC1NC1(C)CC#N
C     -0.00497687     1.42636978    -0.30834975
C      0.05839892    -0.03134381     0.07977147
N      1.38146275    -0.68257182     0.08067484
C      0.64764184    -0.55290273     1.34892592
C      1.27852460     0.34535682     2.39229393
C     -0.01176024    -1.80980134     1.92397856
C      0.94812242    -2.71866883     2.55624479
N      1.71332286    -3.43062465     3.04902613
H      0.85683919     1.98020780     0.06820553
H     -0.01222709     1.52562208    -1.39891164
H     -0.91724695     1.89368060     0.07793438
H     -0.77117898    -0.62131995    -0.31229830
H      1.33083892    -1.63027550    -0.28494797
H      1.80264085     1.17850932     1.92366785
H      0.52165010     0.74603610     3.07607246
H      2.00848064    -0.21503904     2.98580427
H     -0.76478116    -1.53264255     2.67199240
H     -0.53758186    -2.35984221     1.13549431
      18
Molecule       7519 -1756.75354661   CC1OC1(C)CC#C
C      0.06962550     1.41244789    -0.35372812
C      0.06762584    -0.02706187     0.09310296
O      1.32933046    -0.70659499     0.16548787
C      0.58766936    -0.53012091     1.37943542
C      1.21228184     0.37064549     2.42059576
C     -0.02813809    -1.82314780     1.92467252
C      0.91627004    -2.65361745     2.66473859
C      1.70051692    -3.32779616     3.27692179
H      0.85300101     1.99443258     0.13426115
H      0.23336894     1.46669278    -1.43517516
H     -0.89856936     1.87825599    -0.13960265
H     -0.71650151    -0.62861633    -0.37498136
H      1.69103568     1.23737000     1.96422276
H      0.45605379     0.72040534     3.13221138
H      1.97020670    -0.18276816     2.98245088
H     -0.87512969    -1.56531866     2.57506947
H     -0.43703726    -2.39429775     1.08394810
H      2.39160890    -3.93199568     3.81040710
      17
Molecule       7520 -1674.72111625   CC1OC1(C)CC#N
C      0.05476342     1.44064622    -0.30741196
C      0.04266184    -0.00951914     0.10056652
O      1.29565504    -0.70971429     0.12301933
C      0.59363433    -0.55071410     1.35872184
C      1.25951295     0.30544862     2.41144892
C     -0.02973785    -1.85032069     1.87934946
C      0.93344445    -2.70500518     2.57418142
N      1.69853448    -3.36743661     3.13160075
H      0.86524182     1.99557302     0.16732829
H      0.18214101     1.51932005    -1.39196546
H     -0.89710594     1.91626220    -0.04768971
H     -0.76284274    -0.58813013    -0.35957438
H      1.71527371     1.19244594     1.97152019
H      0.53405643     0.62211876     3.16878839
H      2.04575665    -0.26398091     2.91664433
H     -0.84922889    -1.62015996     2.57090105
H     -0.45361640    -2.41069627     1.04084375
      19
Molecule       7521 -1811.06198111   CN1CC1(C)CC#C
C     -0.27068726     1.43498233     0.05158993
N     -0.01633558     0.00935299     0.18059635
C      1.29262650    -0.50218118    -0.21213899
C      0.87156443    -0.50774612     1.22155124
C      1.57067234     0.40739446     2.20861375
C      0.38348416    -1.83076645     1.82110668
C     -0.55958013    -1.65232968     2.92082847
C     -1.33106506    -1.48669672     3.82787367
H      0.61541415     2.07600867     0.17844081
H     -0.67889861     1.62592005    -0.94618281
H     -1.02242751     1.73644628     0.78769196
H      1.29501520    -1.41566990    -0.80348601
H      2.05958970     0.21920314    -0.49528051
H      1.94428676     1.31805317     1.73683872
H      0.89536741     0.68771535     3.02301507
H      2.42835076    -0.10860951     2.65393186
H     -0.09101365    -2.41449125     1.02531582
H      1.24885913    -2.40936774     2.17237573
H     -2.01908082    -1.35245994     4.62520188
      18
Molecule       7522 -1729.70914351   CN1CC1(C)CC#N
C     -0.26604840     1.43097219     0.03721674
N     -0.00162187     0.00572663     0.16398965
C      1.31745464    -0.49632843    -0.20289040
C      0.86552305    -0.50842423     1.22117157
C      1.53479335     0.39976542     2.23470629
C      0.36794240    -1.83876591     1.79526221
C     -0.61069955    -1.65196124     2.86738163
N     -1.37377718    -1.48058698     3.71821883
H      0.61325388     2.07603161     0.18459495
H     -0.65549327     1.62117334    -0.96762231
H     -1.03491775     1.72174721     0.75918471
H      1.33912645    -1.40700961    -0.79788696
H      2.08777829     0.23014147    -0.46196470
H      1.91797799     1.31306213     1.77682128
H      0.83799348     0.67879050     3.03190906
H      2.38194210    -0.11530732     2.70036370
H     -0.09752398    -2.42301078     0.99665512
H      1.20896553    -2.42179428     2.18990842
      16
Molecule       7523 -1551.14253897   NC1(CC#N)CC1O
N     -0.36349886     1.44887826    -0.10496528
C     -0.07812228     0.03528288    -0.09950534
C      1.05404393    -0.46732190    -0.99369595
C      2.34605184     0.10516530    -0.60769289
N      3.34208772     0.59020487    -0.27853864
C     -0.32943306    -0.66335896     1.22409514
C     -1.31288475    -0.82302019     0.08735258
O     -2.55195554    -0.20383854     0.12623014
H      0.34245101     1.97487158     0.40114570
H     -0.39943584     1.81488420    -1.05217469
H      1.12354647    -1.55971054    -0.94959487
H      0.85677882    -0.20691938    -2.04165129
H      0.31018180    -1.49761547     1.49196152
H     -0.63843829    -0.03790855     2.05424708
H     -1.35964299    -1.78263924    -0.41921983
H     -2.35947640     0.74320858     0.21988148
      16
Molecule       7524 -1567.22121410   OC1CC1(O)CC#C
O      0.16590850     1.31246632     0.11606314
C      0.04490533    -0.07166590     0.09099711
C     -0.60512620    -0.81598653     1.24629191
C     -1.31597540    -0.67755722    -0.08599997
O     -2.31877963     0.29923655    -0.17681318
C     -1.55116070    -1.88785403    -0.97831760
C     -2.77124782    -2.59750104    -0.60021998
C     -3.79385622    -3.12814657    -0.25578523
H     -0.73221015     1.66402367     0.04835886
H      0.88981016    -0.54328871    -0.40350721
H     -0.21612343    -1.78683269     1.53561472
H     -0.97955509    -0.20412360     2.05999124
H     -3.11243307    -0.04645499     0.24840679
H     -1.62609647    -1.55397789    -2.02083747
H     -0.68889554    -2.56232133    -0.91939570
H     -4.68719823    -3.62450172     0.03299888
      15
Molecule       7525 -1484.92773980   OC1CC1(O)CC#N
O      0.18983041     1.29025058     0.12204336
C      0.04504159    -0.08848868     0.08907041
C     -0.61664332    -0.82946518     1.23868360
C     -1.33256502    -0.66437813    -0.08622719
O     -2.32029723     0.32605707    -0.17191230
C     -1.57847080    -1.85753049    -0.99852150
C     -2.78442881    -2.58702464    -0.59915331
N     -3.74838761    -3.12111933    -0.25133930
H     -0.70141357     1.66025755     0.05474508
H      0.87745492    -0.57389564    -0.41299917
H     -0.24896653    -1.81175058     1.51643063
H     -0.97568613    -0.22002798     2.06113435
H     -3.06675428     0.07315474     0.38374485
H     -1.70015014    -1.51262604    -2.03141899
H     -0.72251817    -2.53977766    -0.97589416
      17
Molecule       7526 -1621.63067763   CC1(CC1O)NC=O
C      0.66327368     1.41196490    -0.68572370
C     -0.02553989     0.28413594     0.05080198
C      0.75800475    -0.99031284     0.30892420
C      0.42098343    -0.04775112     1.44870481
O      1.40670791     0.77541595     2.00568170
N     -1.43127234     0.22303866    -0.29685334
C     -2.35498294    -0.67505854     0.12617853
O     -2.16240332    -1.59714645     0.89446440
H      1.69474485     1.50669032    -0.34817418
H      0.65905282     1.23340945    -1.76687723
H      0.16389288     2.36825041    -0.48903684
H      0.23654769    -1.93735705     0.28480840
H      1.78144993    -0.99590681    -0.05244713
H     -0.34626691    -0.39206185     2.13603116
H      1.97950256     0.22016168     2.54512393
H     -1.75703937     0.93845341    -0.92770612
H     -3.34743270    -0.46920485    -0.32382971
      17
Molecule       7527 -1603.90165260   CC1(CC1O)OC=N
C      0.01864195     1.57204219    -0.39631200
C     -0.01351940     0.10558966    -0.04181311
C      1.23736280    -0.72806008    -0.12454371
C      0.62155876    -0.40917564     1.22271020
O      1.21496382     0.52919895     2.06872441
O     -1.17151380    -0.57834728    -0.48735156
C     -2.29814248    -0.38284517     0.23407696
N     -3.39015271    -0.87523919    -0.16292628
H      0.92290855     2.03676904    -0.00027333
H     -0.00743556     1.69938274    -1.48267845
H     -0.84178232     2.09876272     0.02979645
H      1.13919442    -1.74025662    -0.49928943
H      2.15229016    -0.21179785    -0.39434481
H      0.10304467    -1.22699415     1.72288302
H      2.03434877     0.15154397     2.40557240
H     -2.13538586     0.20288367     1.14778148
H     -4.12934224    -0.65236078     0.50074964
      16
Molecule       7528 -1553.88287282   CC1(CC1O)OC=O
C      0.06700384     1.55373974    -0.31341890
C     -0.00339029     0.08055099     0.00094253
C      1.22208629    -0.78795205    -0.10578436
C      0.61447322    -0.48984539     1.24948867
O      1.22890877     0.41035012     2.11949932
O     -1.18819754    -0.55433078    -0.46942666
C     -2.30272894    -0.39856614     0.27887696
O     -3.36109480    -0.84317806    -0.04978922
H      0.98793435     1.97978380     0.08745742
H      0.03705069     1.71237607    -1.39552288
H     -0.77380431     2.09281589     0.13545713
H      1.09549300    -1.78593683    -0.50917416
H      2.15091506    -0.29015985    -0.36193770
H      0.07470272    -1.30728226     1.72744408
H      2.03053523    -0.00115312     2.45964722
H     -2.11916041     0.16451164     1.21252592
      18
Molecule       7529 -1726.99140000   CC1(CC=O)CC1O
C     -0.18679766     1.62525191     0.21964335
C     -0.03509298     0.12362713     0.06202375
C     -1.24213939    -0.57821176    -0.54510613
C     -1.48532312    -0.17373431    -1.98581096
O     -2.55167297     0.15055649    -2.44082765
C      1.34675946    -0.42756569    -0.27097548
C      0.75206182    -0.62920145     1.10180823
O      1.24431519     0.09980999     2.18709498
H      0.67269075     2.05223180     0.73824472
H     -0.28691348     2.11687646    -0.75453165
H     -1.08172461     1.86431456     0.80495798
H     -1.07443518    -1.66517899    -0.54594123
H     -2.15527521    -0.38334093     0.02703734
H     -0.57397460    -0.20393807    -2.62764878
H      1.43551714    -1.28355660    -0.93221904
H      2.15389859     0.29303096    -0.35203391
H      0.40200189    -1.63100331     1.35424206
H      2.12860970    -0.22404767     2.38708540
      20
Molecule       7530 -1914.66379445   CC1CC1(C)CC=O
C      0.01726298     1.47142829    -0.30484238
C      0.06937683    -0.00172469     0.03799215
C      1.36578689    -0.77656325    -0.00034576
C      0.66219586    -0.54485320     1.32387108
C      1.29199209     0.39376071     2.33867847
C     -0.04792516    -1.73705561     1.95731868
C      0.90653061    -2.66165426     2.68601541
O      0.75697565    -3.06451580     3.81095534
H      0.92750158     1.99871670    -0.00740954
H     -0.09678731     1.60733126    -1.38595781
H     -0.82986940     1.96715074     0.18233906
H     -0.80187376    -0.55067830    -0.31336865
H      1.36743908    -1.77331636    -0.42984770
H      2.27844323    -0.21830407    -0.18548487
H      1.83191059     1.21437536     1.86141296
H      0.53180738     0.82935780     2.99774325
H      2.00715312    -0.13932688     2.97576805
H     -0.82561881    -1.42094460     2.66102881
H     -0.53050532    -2.33363139     1.17009940
H      1.79647705    -2.96154517     2.08439953
      19
Molecule       7531 -1810.71120332   CC1CC1(C)NC=O
C     -0.11044608     1.54901953    -0.03082624
C      0.04262081     0.04524949     0.02564163
C      1.36453837    -0.63439245    -0.24448585
C      0.77212655    -0.67036350     1.14421540
C      1.45075919     0.07299794     2.27880090
N      0.17112403    -1.92304963     1.54226122
C      0.89131375    -3.03368842     1.86169756
O      2.09673460    -3.13467770     1.78468804
H      0.79596381     2.06510772     0.29660643
H     -0.31626142     1.87252927    -1.05683337
H     -0.93767627     1.89568264     0.59884038
H     -0.82437601    -0.49792986    -0.34455411
H      1.37461412    -1.55462061    -0.81519329
H      2.23783821    -0.00624342    -0.38791275
H      1.91693323     0.99862343     1.93358922
H      0.73580354     0.32673634     3.06979693
H      2.23240839    -0.55946041     2.70845557
H     -0.81713477    -1.93478546     1.74505882
H      0.23376692    -3.86253333     2.19758272
      18
Molecule       7532 -1742.21038715   CC1CC1(C)OC=O
C     -0.10358522     1.49868508    -0.04376390
C      0.05837612    -0.00156387     0.05398638
C      1.38574476    -0.68494471    -0.21274871
C      0.78958283    -0.68295389     1.17536747
C      1.42123589     0.06399804     2.32476727
O      0.14692749    -1.88562686     1.60255748
C      0.92662885    -2.97212882     1.77754496
O      0.49932306    -4.01107222     2.18447620
H      0.80289543     2.03110168     0.25851560
H     -0.32268483     1.79077788    -1.07606330
H     -0.92686040     1.85381655     0.58521840
H     -0.80543486    -0.56884548    -0.28155454
H      1.38036875    -1.61024207    -0.77762917
H      2.25836849    -0.06111290    -0.38051283
H      1.85382353     1.01014616     1.99271636
H      0.67551338     0.27671675     3.09724685
H      2.22268806    -0.52601884     2.78234662
H      1.98112575    -2.79547814     1.49564114
      18
Molecule       7533 -1728.51248295   CC1CC1(O)CC=O
C      0.04459027     1.43904296    -0.26836303
C      0.04059125    -0.04026830     0.04282426
C      1.33099449    -0.84061746     0.00176768
C      0.64629334    -0.56649435     1.31907542
O      1.21542596     0.39382173     2.17531490
C     -0.05381145    -1.69824646     2.06280696
C      0.91981767    -2.57956901     2.81351803
O      0.97491294    -3.77908945     2.72243225
H      0.90812066     1.92944037     0.18612830
H      0.07579853     1.60973984    -1.34963363
H     -0.85535025     1.92564555     0.12257648
H     -0.84502116    -0.57227979    -0.29576966
H      1.31751478    -1.85013617    -0.39534222
H      2.24292515    -0.28707983    -0.20085095
H      2.12859850     0.14528546     2.34905585
H     -0.73930829    -1.24817043     2.79459080
H     -0.63352684    -2.32629559     1.38141203
H      1.61854011    -2.02706473     3.48433762
      19
Molecule       7534 -1792.29819297   CC1NC1(C)CC=O
C      0.00575150     1.42843710    -0.35163066
C      0.03990220    -0.01540880     0.08857623
N      1.34824666    -0.69830173     0.08957326
C      0.62725497    -0.51048174     1.36845968
C      1.29271372     0.42555313     2.35901105
C     -0.02231343    -1.73137516     2.01125339
C      0.98821585    -2.65178523     2.67033649
O      0.87734326    -3.11450934     3.77585872
H      0.88649727     1.97538147    -0.01048914
H     -0.01762626     1.48908218    -1.44499964
H     -0.88835380     1.93220571     0.03160223
H     -0.80776396    -0.59870971    -0.27265150
H      1.25175437    -1.65332528    -0.24726059
H      1.81543914     1.23585459     1.85004427
H      0.55346086     0.85767213     3.04254864
H      2.03001003    -0.11152385     2.96641333
H     -0.76689621    -1.44753506     2.76221004
H     -0.53621188    -2.31969892     1.23691777
H      1.87371712    -2.89095810     2.03631857
      18
Molecule       7535 -1731.93993967   CC1OC1(C)CC=O
C      0.15333916     1.41361303    -0.40196971
C      0.04520515    -0.00154614     0.10407113
O      1.25456075    -0.76718107     0.19955464
C      0.52854755    -0.48857077     1.41182165
C      1.22358699     0.41113184     2.41106583
C     -0.13435971    -1.72166673     2.01795555
C      0.89035657    -2.69615840     2.56732597
O      0.86502959    -3.16457534     3.67650695
H      0.98541341     1.95268323     0.05365523
H      0.30793187     1.41026544    -1.48603548
H     -0.77333130     1.96123868    -0.19883248
H     -0.78446155    -0.56204813    -0.33455478
H      1.75396618     1.22627350     1.91822616
H      0.49882460     0.83592510     3.11384258
H      1.95373701    -0.15858717     2.99597447
H     -0.83006393    -1.45228727     2.81821637
H     -0.69101532    -2.24597039     1.23071577
H      1.69323131    -2.96133180     1.84477020
      19
Molecule       7536 -1786.11659719   CN1CC1(C)CC=O
C     -0.15721214     1.51458492     0.07413380
N      0.02094572     0.07209360     0.14402476
C      1.32325732    -0.47775738    -0.21433722
C      0.84157998    -0.53789306     1.19895757
C      1.53440223     0.30048554     2.25893220
C      0.25428602    -1.84634020     1.72401813
C     -0.92193916    -1.59568162     2.64402239
O     -1.03296460    -2.03161730     3.76162767
H      0.75196797     2.10174058     0.27299318
H     -0.50653832     1.77178615    -0.93093014
H     -0.92811491     1.82216075     0.78793840
H      1.31777007    -1.36278234    -0.84672446
H      2.12816592     0.22548589    -0.42825193
H      1.97884678     1.20903980     1.84833192
H      0.83989156     0.59024362     3.05576685
H      2.33832944    -0.27889702     2.72491073
H     -0.11867148    -2.42625918     0.87092023
H      1.00268400    -2.44139399     2.25634028
H     -1.71052756    -0.95008427     2.19540247
      16
Molecule       7537 -1541.62573037   OC1CC1(O)CC=O
O      0.03953534     1.31219895     0.22418410
C     -0.00761220    -0.08145809     0.06995619
C     -0.63914822    -0.92468487     1.15965757
C     -1.40037712    -0.61742900    -0.11935339
O     -2.43507470     0.31829689    -0.05338917
C     -1.68830962    -1.71464642    -1.12290765
C     -2.87960330    -2.56046042    -0.71140340
O     -2.88100066    -3.76493090    -0.69706878
H      0.54884311     1.51984450     1.01422035
H      0.81159086    -0.50133873    -0.51123660
H     -0.24950624    -1.92369721     1.32486920
H     -0.97973822    -0.40643266     2.05011821
H     -2.00940597     1.18046903     0.06188418
H     -1.92618564    -1.24359212    -2.08687017
H     -0.82612212    -2.37301088    -1.25870032
H     -3.77788335    -1.97650367    -0.41734302
      20
Molecule       7538 -1845.65218557   CC1(CCO)CC1O
C     -0.04080870     1.68398692     0.22603929
C     -0.06998145     0.17423582     0.07085012
C     -1.37521270    -0.41794142    -0.43633996
C     -1.72480467    -0.01223295    -1.86540933
O     -2.90497552    -0.71366352    -2.23210755
C      1.22124153    -0.51866927    -0.34665085
C      0.70448228    -0.64991328     1.06604578
O      1.35250306     0.02388659     2.10715848
H      0.86367186     2.00217460     0.74710026
H     -0.07538221     2.18838843    -0.74543452
H     -0.90021296     2.02916219     0.81253284
H     -1.32743750    -1.51295966    -0.40710839
H     -2.20136723    -0.12322690     0.22333461
H     -1.87813296     1.07601849    -1.92640782
H     -0.88616576    -0.26200511    -2.53546438
H     -3.15323350    -0.43945607    -3.11954004
H      1.17037192    -1.38049685    -1.00475704
H      2.09541307     0.10922498    -0.48729416
H      0.26958038    -1.60750613     1.35488641
H      2.20853862    -0.39514390     2.24200613
      22
Molecule       7539 -2032.92548399   CC1CC1(C)CCO
C     -0.04808751     1.43566859    -0.25584638
C      0.06815613    -0.03899061     0.06494796
C      1.39295250    -0.76275679    -0.01523273
C      0.70834610    -0.58829705     1.32657250
C      1.32590875     0.36498946     2.33560742
C      0.04779696    -1.81917511     1.93235601
C      1.00954935    -2.76450929     2.64780148
O      0.26160678    -3.90039943     3.06145267
H      0.84942818     1.99437161     0.02315698
H     -0.19661627     1.58155623    -1.33172132
H     -0.89940668     1.89420797     0.26024189
H     -0.78762330    -0.61579653    -0.27973305
H      1.42321239    -1.75182958    -0.46173907
H      2.27801665    -0.16438125    -0.21112419
H      1.75935006     1.24589222     1.85652876
H      0.57809937     0.71277866     3.05862253
H      2.12940189    -0.11873961     2.90170639
H     -0.73428389    -1.51711685     2.64130234
H     -0.45189042    -2.39586649     1.14550096
H      1.82400393    -3.04982029     1.96244367
H      1.47086679    -2.26337103     3.51249609
H      0.85306990    -4.49247802     3.53471864
      20
Molecule       7540 -1848.25509485   CC1CC1(O)CCO
C     -0.10050548     1.48101138    -0.13511190
C      0.02483959    -0.01695294     0.02770029
C      1.38226905    -0.69141814    -0.07434075
C      0.65971114    -0.61926109     1.25290160
O      1.13258578     0.31265141     2.19829063
C      0.07427265    -1.87567365     1.86853744
C      1.10499221    -2.71598227     2.62824859
O      0.55437154    -3.90348921     3.17434123
H      0.72087768     1.99530683     0.36802663
H     -0.09107058     1.76104367    -1.19400264
H     -1.03627832     1.84798608     0.30038176
H     -0.80654912    -0.58733868    -0.37981071
H      1.46159905    -1.64789752    -0.58070425
H      2.24146733    -0.03953914    -0.19866734
H      2.02109399     0.05079706     2.45921881
H     -0.73066326    -1.58411999     2.55802247
H     -0.37719475    -2.49784889     1.08800849
H      1.89643851    -3.04403371     1.94520703
H      1.58122382    -2.10402046     3.41121547
H     -0.12372387    -3.64708036     3.80769367
      21
Molecule       7541 -1912.55850018   CC1NC1(C)CCO
C      0.02606500     1.13329120    -0.46201916
C     -0.04842749    -0.20978120     0.22588755
N      1.16769470    -1.03819684     0.23388397
C      0.61806248    -0.55574996     1.51795713
C      1.48201678     0.44852859     2.25707280
C     -0.08375238    -1.56700986     2.42126936
C      0.80162865    -2.72579333     2.88009293
O      0.97372088    -3.60688683     1.77168811
H      0.99465856     1.61234049    -0.30631086
H     -0.11172801     1.01330408    -1.54235601
H     -0.75838732     1.80611348    -0.09733515
H     -0.99063448    -0.73140586     0.05216354
H      0.95095392    -2.02529113     0.12535839
H      2.05243836     1.06716316     1.56300602
H      0.87161894     1.10283091     2.89055925
H      2.20469735    -0.06000785     2.90595508
H     -0.47457859    -1.05212097     3.30765432
H     -0.94548565    -2.00654023     1.90535862
H      1.77145271    -2.35296943     3.24043285
H      0.31877453    -3.25236778     3.71781725
H      1.69260507    -4.21338541     1.97021058
      20
Molecule       7542 -1850.65343604   CC1OC1(C)CCO
C      0.07345259     1.36886353    -0.37617029
C      0.04538715    -0.05241322     0.12580288
O      1.29088719    -0.75944356     0.18929673
C      0.57448967    -0.52987410     1.42051757
C      1.24708923     0.41028203     2.39978240
C     -0.02833456    -1.79032096     2.02093438
C      1.01826841    -2.78912629     2.50945441
O      0.31990572    -3.93376102     2.97944273
H      0.88256802     1.95101159     0.06791768
H      0.21211816     1.37666297    -1.46257558
H     -0.87746205     1.86764484    -0.15856699
H     -0.76481147    -0.64830776    -0.30227322
H      1.69655414     1.26566862     1.89445111
H      0.52415270     0.77882821     3.13570390
H      2.04328915    -0.10433914     2.94686993
H     -0.68882797    -1.52718890     2.85601873
H     -0.64335421    -2.29687731     1.27065098
H      1.68983431    -3.03817930     1.67487980
H      1.63217505    -2.34864203     3.31057743
H      0.96877302    -4.59282812     3.24221889
      24
Molecule       7543 -2222.14343426   CCCC1(C)CC1C
C      0.08417118     1.59600879    -0.05750102
C      0.21990547     0.07128392    -0.09859906
C      0.45737163    -0.53967592     1.29125427
C      0.65656381    -2.04971743     1.29047873
C     -0.55656379    -2.84929750     0.84402168
C      2.01903906    -2.59587038     0.91459013
C      1.53433993    -2.70326117     2.34300761
C      2.22130871    -1.96175367     3.46979198
H      0.98852290     2.06438176     0.34741351
H     -0.08574574     2.01009176    -1.05641954
H     -0.75562856     1.90223749     0.57657435
H     -0.68358694    -0.35862381    -0.54673374
H      1.05048620    -0.20842100    -0.75924825
H      1.33123311    -0.04928476     1.73423166
H     -0.39255715    -0.28766271     1.94244869
H     -0.83792201    -2.62242588    -0.19005416
H     -0.36296437    -3.92522777     0.90016037
H     -1.42554846    -2.63494273     1.47850592
H      2.07489695    -3.49369279     0.30718425
H      2.80969757    -1.87868039     0.71224937
H      1.19611771    -3.69539031     2.63560809
H      2.63168734    -1.00099098     3.14716692
H      1.53540300    -1.76751175     4.30250714
H      3.05673117    -2.55298765     3.86161377
      22
Molecule       7544 -2035.02952324   CCCC1(C)CC1O
C     -0.06021852     1.60051149     0.10685449
C     -0.06206927     0.07691697     0.26115410
C     -1.33307762    -0.57125504    -0.30553314
C     -1.39352005    -2.08299045    -0.14254513
C     -0.40056876    -2.87693936    -0.97203867
C     -1.75450166    -2.63169758     1.23134224
C     -2.73907392    -2.71991023     0.08977434
O     -3.86967417    -1.89486418     0.08181354
H      0.85183593     2.04423235     0.51863540
H     -0.12546608     1.89197238    -0.94751053
H     -0.91425992     2.05144557     0.62468705
H      0.82432952    -0.33718862    -0.23516099
H      0.03374777    -0.18630528     1.32241975
H     -2.21274051    -0.12915027     0.17248827
H     -1.41663927    -0.32658195    -1.37406449
H      0.63300121    -2.65630497    -0.68430925
H     -0.54995386    -3.95433766    -0.84812649
H     -0.50732037    -2.64530373    -2.03848869
H     -1.27328550    -3.53827206     1.58454204
H     -1.98057655    -1.90673914     2.00731315
H     -2.89925089    -3.70036028    -0.36109591
H     -4.45250428    -2.18642858     0.79026325
      23
Molecule       7545 -2093.11242720   CCCC1(C)CN1C
C     -0.10912513     1.62583425     0.03143896
C     -0.07709070     0.10559894    -0.14987837
C     -1.39658720    -0.56275900     0.26775905
C     -1.44070538    -2.07608986     0.08764196
C     -0.41780069    -2.85594015     0.89484191
C     -2.76708674    -2.71435747    -0.17921446
N     -1.73955515    -2.69159091    -1.21491439
C     -1.99152478    -1.88772908    -2.39966326
H      0.83966223     2.08397499    -0.26460638
H     -0.90174052     2.08131189    -0.57291484
H     -0.29729403     1.89570279     1.07679710
H      0.13996820    -0.13520661    -1.19765794
H      0.75112917    -0.31075067     0.43503778
H     -1.58563343    -0.34487303     1.32816595
H     -2.22287936    -0.09555917    -0.27879782
H     -0.51124130    -2.63263898     1.96409999
H     -0.56063375    -3.92913839     0.74934368
H      0.60532730    -2.61450814     0.58874033
H     -3.01126452    -3.69042378     0.23525141
H     -3.62365982    -2.05001588    -0.29854402
H     -2.55633632    -0.95906187    -2.22245635
H     -1.04035693    -1.62561481    -2.87465483
H     -2.56470190    -2.49131031    -3.11160543
      22
Molecule       7546 -2040.04646145   CCCC1(C)OC1C
C      0.15657702     1.58293028    -0.05918181
C      0.36886965     0.06705683    -0.05714798
C      0.25294530    -0.54397068     1.34845713
C      0.52659508    -2.03875501     1.37806522
C     -0.53960053    -2.91299704     0.74534216
O      1.87491133    -2.42125324     1.03672312
C      1.42445433    -2.65711686     2.37665226
C      2.14952298    -1.94790247     3.49175304
H      0.89330158     2.08741403     0.57608099
H      0.25005028     1.99623002    -1.06828281
H     -0.83832203     1.84674929     0.31738290
H     -0.35834921    -0.40098009    -0.73132239
H      1.36055155    -0.17327688    -0.45712054
H      0.94938538    -0.02261352     2.01160925
H     -0.75350126    -0.36268524     1.74969848
H     -0.69608519    -2.64733811    -0.30481405
H     -0.24673239    -3.96504893     0.78493758
H     -1.49648534    -2.79726268     1.26628797
H      1.23668408    -3.71396975     2.58606828
H      2.35669310    -0.90387254     3.25115147
H      1.56329825    -1.98692840     4.41658289
H      3.10790360    -2.44204325     3.68416727
      22
Molecule       7547 -2036.79156983   CCCC1(O)CC1C
C      0.02634734     1.58588713    -0.11577871
C      0.18054229     0.06295114    -0.10078252
C      0.52029898    -0.49177222     1.29009114
C      0.69195509    -1.99876521     1.31050011
O     -0.47130754    -2.71001149     0.94977095
C      2.01415060    -2.63247651     0.93320287
C      1.49974275    -2.70507379     2.36162852
C      2.20982821    -2.00463651     3.49858137
H      0.95296384     2.08072517     0.19597388
H     -0.22648414     1.95240925    -1.11562032
H     -0.76597241     1.90956656     0.56818188
H     -0.75259206    -0.39471562    -0.45408840
H      0.96308725    -0.23655499    -0.81038808
H      1.43644621    -0.01196987     1.65185923
H     -0.27801857    -0.21938790     1.99324585
H     -0.59221607    -2.61471496    -0.00100869
H      1.98672441    -3.53732340     0.33587242
H      2.85767775    -1.97840844     0.73115957
H      1.07076549    -3.66746739     2.62718579
H      2.67637741    -1.06834932     3.17866936
H      1.52160563    -1.77103951     4.31857979
H      3.00485732    -2.64059909     3.90317515
      20
Molecule       7548 -1849.01751885   CCCC1(O)CC1O
C      0.05381802     1.58358185    -0.01644736
C      0.22978109     0.06323003    -0.04869040
C      0.50511431    -0.53485155     1.33726135
C      0.66576098    -2.04100815     1.32092083
O     -0.49025813    -2.76136737     0.97056217
C      1.99956944    -2.66233957     0.93246889
C      1.48809207    -2.72833824     2.36053673
O      2.07771147    -1.93802793     3.35048460
H      0.95316830     2.07680302     0.36872471
H     -0.14524847     1.98496726    -1.01509592
H     -0.78160345     1.87057007     0.63150695
H     -0.67674397    -0.39286696    -0.46901043
H      1.05181412    -0.19957798    -0.72750845
H      1.40516981    -0.08713775     1.76952628
H     -0.32347531    -0.28795007     2.01351346
H     -0.62659311    -2.65539720     0.02295338
H      1.98634292    -3.57592662     0.34814700
H      2.82768910    -1.98924430     0.73429455
H      1.10086234    -3.68974545     2.69586276
H      2.94716429    -2.30450393     3.54161715
      22
Molecule       7549 -2034.29972973   CCOC1(C)CC1C
C     -0.21266256     1.51034273     0.08885916
C     -0.08997220     0.00337959     0.24324976
O     -1.25128103    -0.59151076    -0.31576289
C     -1.36874130    -1.97627292    -0.13005452
C     -0.42210067    -2.81142160    -0.96648878
C     -1.78382319    -2.45357601     1.24538022
C     -2.77768161    -2.45763286     0.09623628
C     -3.94998156    -1.50283141     0.09363878
H      0.67204076     2.00896479     0.49637199
H     -0.30822123     1.78099110    -0.96657718
H     -1.09575770     1.88144950     0.61706199
H      0.81580719    -0.35684228    -0.26763997
H      0.00316034    -0.27410471     1.30437158
H      0.62368917    -2.65402220    -0.68099030
H     -0.63828404    -3.87656148    -0.84449948
H     -0.52687565    -2.55870903    -2.02702309
H     -1.39585885    -3.39622309     1.61749478
H     -1.92553456    -1.69272403     2.00632469
H     -2.99298970    -3.43561438    -0.32809321
H     -3.64859656    -0.51834389     0.45714946
H     -4.35142033    -1.37301520    -0.91740438
H     -4.75955833    -1.87621392     0.73029486
      20
Molecule       7550 -1846.86641640   CCOC1(C)CC1O
C      0.09565063     1.50630349    -0.32136942
C     -0.13975167     0.00602825    -0.29177345
O      0.93382066    -0.62517638    -0.98203750
C      0.81789156    -2.01407125    -1.16369393
C      1.10077012    -2.85077421     0.06073830
C     -0.17399035    -2.48004245    -2.21848713
C      1.31153139    -2.42177233    -2.52487851
O      1.80813342    -1.44091560    -3.37648152
H      1.05003294     1.75577137     0.15087254
H      0.11590316     1.87443140    -1.35141985
H     -0.70329034     2.02603591     0.21570108
H     -0.18384326    -0.35473284     0.74584185
H     -1.09510712    -0.25207349    -0.77080740
H      0.32893165    -2.72406920     0.82837217
H      1.13050133    -3.91225342    -0.20141742
H      2.06742718    -2.57713987     0.49606822
H     -0.65650519    -3.44383268    -2.09159281
H     -0.78321894    -1.72033902    -2.69666593
H      1.85507360    -3.35848949    -2.61507743
H      1.74793298    -0.61183574    -2.88125920
      21
Molecule       7551 -1904.78930544   CN1CC1(C)CCO
C     -0.30778747     1.38533702     0.07733954
N     -0.04800637    -0.03630864     0.24132180
C      1.24765629    -0.54878627    -0.19243178
C      0.89587414    -0.51971136     1.26056694
C      1.63588225     0.44971747     2.16815604
C      0.43833656    -1.80986322     1.92662510
C     -0.63624871    -1.59677977     2.99749023
O     -1.08141639    -2.81619430     3.57252577
H      0.57995239     2.03090462     0.15945163
H     -0.74547270     1.54722747    -0.91329737
H     -1.03875855     1.71210653     0.82432622
H      1.23408709    -1.48054415    -0.75401014
H      1.98910399     0.17314884    -0.53561822
H      2.05732369     1.29478610     1.62031423
H      0.98323232     0.85037717     2.95142035
H      2.46520129    -0.06536654     2.66449965
H      0.02687007    -2.46882165     1.15233974
H      1.29487721    -2.32926865     2.37431503
H     -0.24058501    -1.01184835     3.83418195
H     -1.47149260    -1.02643822     2.56277998
H     -1.49116014    -3.33433687     2.87239386
      22
Molecule       7552 -2029.06943831   COCC1(C)CC1C
C      0.12588774     1.37853229    -0.10404903
O      0.28360873    -0.01785273    -0.11779052
C      0.46982251    -0.56266881     1.17633189
C      0.55270141    -2.06676071     1.06151326
C     -0.71476086    -2.70538607     0.52251844
C      1.87925283    -2.67670575     0.66462464
C      1.36212395    -2.85808139     2.07221417
C      2.07876890    -2.25955033     3.26513102
H      1.01035170     1.88836955     0.31194659
H     -0.01289581     1.70438470    -1.13805443
H     -0.75192947     1.68788439     0.48647143
H      1.38042336    -0.14226041     1.62983593
H     -0.37691382    -0.27628196     1.82640576
H     -0.96640780    -2.29320025    -0.45885325
H     -0.59841054    -3.78867202     0.42016381
H     -1.56448446    -2.52252258     1.19197058
H      1.87483931    -3.52369806    -0.01340402
H      2.71874349    -2.00271354     0.52301449
H      0.94050801    -3.83913881     2.28150761
H      2.57912119    -1.31853154     3.02086993
H      1.39089017    -2.06682931     4.09643815
H      2.84980248    -2.94826486     3.62830536
      20
Molecule       7553 -1843.36240352   COCC1(C)CC1O
C     -0.91948219     1.36343955     0.41062856
O     -1.17250839    -0.01564281     0.57233144
C     -0.69539761    -0.80040445    -0.51260634
C     -0.97462766    -2.27404545    -0.28638902
C     -0.39631865    -3.14710064    -1.38258924
C     -0.98240856    -2.80183764     1.14219163
C     -2.27379493    -2.69227072     0.36391285
O     -3.28145630    -1.79266790     0.70379999
H     -1.31053185     1.87333778     1.29372648
H      0.15935363     1.56198917     0.32951765
H     -1.41510080     1.76457773    -0.48588654
H     -1.17525036    -0.46727517    -1.44911390
H      0.38990065    -0.63780148    -0.62947179
H      0.69794535    -3.07389259    -1.41851973
H     -0.64962171    -4.19834224    -1.21774129
H     -0.78385903    -2.86390995    -2.36887436
H     -0.55711193    -3.78192642     1.33573547
H     -0.83081482    -2.07449594     1.93216861
H     -2.71603202    -3.61885627     0.00849140
H     -2.85015559    -0.94495262     0.88118092
      21
Molecule       7554 -1900.47266780   COCC1(C)CN1C
C      0.07515150     1.38886607    -0.04091183
O      0.27509622    -0.00279681     0.00886489
C      0.43164559    -0.58312337    -1.27246212
C      0.54686494    -2.08377640    -1.10992446
C     -0.69298041    -2.74471726    -0.53981435
C      1.41717504    -2.82066588    -2.07707573
N      1.80998292    -2.69068983    -0.67998606
C      2.96228272    -1.86186605    -0.35898976
H      0.92842990     1.90955069    -0.50456908
H     -0.83269338     1.65156461    -0.60727976
H     -0.03584984     1.74154769     0.98734413
H     -0.44281568    -0.35112687    -1.90531411
H      1.31253071    -0.16018296    -1.77869562
H     -1.55045051    -2.61122674    -1.20980226
H     -0.52080687    -3.81394513    -0.39919309
H     -0.94668189    -2.30256051     0.42763578
H      1.14302563    -3.81862873    -2.41185164
H      1.96029776    -2.23090234    -2.81666510
H      3.16989065    -1.06091585    -1.08589763
H      2.81121224    -1.40174815     0.62141308
H      3.84914562    -2.50223220    -0.31082707
      21
Molecule       7555 -1907.02072911   COCC1(C)NC1C
C      0.04529359     1.37377550     0.21720364
O      0.01770878    -0.03153217     0.22483896
C     -1.24485461    -0.55736440    -0.13318658
C     -1.17074643    -2.06825654    -0.08964556
C     -0.01188228    -2.65684772    -0.87115974
N     -1.52140879    -2.66840943     1.21324084
C     -2.40981197    -2.88644184     0.05692530
C     -3.82149383    -2.35250887     0.14576541
H      1.05502616     1.68414830     0.49743838
H     -0.18850568     1.78352240    -0.77913562
H     -0.67012945     1.80167861     0.93757554
H     -2.01728525    -0.19437062     0.55852236
H     -1.51807756    -0.22363830    -1.15089302
H      0.94055418    -2.30480264    -0.46637619
H     -0.03013691    -3.75078864    -0.83129323
H     -0.05432010    -2.35776629    -1.92480857
H     -0.94811230    -3.49014123     1.38812278
H     -2.34930914    -3.86395320    -0.42314012
H     -3.86273180    -1.40670557     0.68936325
H     -4.24748797    -2.20116101    -0.85234099
H     -4.46154005    -3.06542941     0.67704269
      20
Molecule       7556 -1845.54174391   COCC1(C)OC1C
C      0.18305614     1.38540048    -0.15672364
O      0.23567676    -0.01973505    -0.12597910
C      0.46614074    -0.53148494     1.16937048
C      0.50402105    -2.04350777     1.09601279
C     -0.64204051    -2.67604867     0.33577319
O      1.79602576    -2.61975326     0.83144256
C      1.21524410    -2.82962544     2.12272797
C      1.94804217    -2.28413349     3.32430994
H      1.12954187     1.83794910     0.17920543
H     -0.00224882     1.68318049    -1.19150905
H     -0.62776108     1.77857217     0.47785873
H      1.41435310    -0.14598586     1.56827340
H     -0.34176094    -0.21416585     1.85383833
H     -0.65790672    -2.30993939    -0.69309160
H     -0.53631734    -3.76337303     0.32448848
H     -1.60227637    -2.42123467     0.79803143
H      0.84419824    -3.84792222     2.26736695
H      2.31757298    -1.27035504     3.16182262
H      1.29255658    -2.28217093     4.20222128
H      2.80840871    -2.92151862     3.55447273
      20
Molecule       7557 -1844.20954130   COCC1(O)CC1C
C      0.13332949     1.33774774     0.10314925
O     -0.00140373    -0.05538790     0.25537227
C     -1.28326024    -0.53842938    -0.11670828
C     -1.20828793    -2.04262195    -0.06547820
O     -0.20398907    -2.54938207    -0.90291805
C     -1.48118553    -2.77780909     1.22916523
C     -2.42311912    -2.91286985     0.04490587
C     -3.84124327    -2.38633535     0.08696167
H      1.15209669     1.60285914     0.39628058
H     -0.03215389     1.65253972    -0.93913212
H     -0.57411182     1.88731399     0.74360746
H     -2.05547447    -0.14413241     0.56022569
H     -1.52424130    -0.20656373    -1.14030241
H      0.59479120    -2.05601854    -0.67690747
H     -0.83535380    -3.61567047     1.46465521
H     -1.81911389    -2.20202960     2.08554245
H     -2.30664909    -3.84029787    -0.50986483
H     -3.92350899    -1.47519008     0.68719825
H     -4.21694409    -2.16035495    -0.91725976
H     -4.51248673    -3.12852459     0.53275876
      18
Molecule       7558 -1656.39470221   COCC1(O)CC1O
C      0.02617736     1.33379995     0.08431344
O     -0.06468779    -0.06145090     0.25017579
C     -1.32426799    -0.58778463    -0.13956108
C     -1.19897547    -2.08701537    -0.07104553
O     -0.17879168    -2.59331283    -0.88186911
C     -1.49824100    -2.80355636     1.23779111
C     -2.41170201    -2.94388442     0.03480116
O     -3.65584370    -2.30379575     0.01696085
H      1.02957506     1.63668456     0.39364877
H     -0.12976216     1.63114247    -0.96451471
H     -0.71214950     1.86565867     0.70427918
H     -2.12944342    -0.22499977     0.51270285
H     -1.55722196    -0.28059292    -1.17193311
H      0.60685890    -2.07760558    -0.65940644
H     -0.87426386    -3.65074009     1.49832200
H     -1.85251138    -2.20192470     2.06820424
H     -2.36112725    -3.88632044    -0.51000325
H     -4.23324773    -2.76514767     0.63418373
      18
Molecule       7559 -1659.67657673   OCCC1(O)CC1O
O      0.03244434     1.45631556     0.21000417
C     -0.02102986     0.04182293     0.28864874
C     -1.34321822    -0.53261154    -0.22655715
C     -1.41415447    -2.04221690    -0.12618910
O     -0.53396895    -2.73931256    -0.97427462
C     -1.75394437    -2.70297183     1.20158039
C     -2.73241633    -2.72548861     0.04188599
O     -3.87726979    -1.92729858     0.07791079
H     -0.07361012     1.70200314    -0.71473109
H      0.82473199    -0.41468547    -0.25245947
H      0.10545582    -0.20055422     1.34968392
H     -2.17389591    -0.08676794     0.32597027
H     -1.47139660    -0.25592662    -1.28214482
H      0.34520929    -2.70835092    -0.58241590
H     -1.24810320    -3.62825794     1.45505072
H     -1.99252723    -2.05362253     2.03784575
H     -2.83227592    -3.66887259    -0.49343765
H     -4.48155620    -2.30387053     0.72586451
      20
Molecule       7560 -1922.78627701   CC(=O)C1(C)CCC1
C     -0.08668408     1.60377092    -0.10271278
C     -0.14700005     0.09453700     0.08639365
O     -0.33998472    -0.38817471     1.17993754
C      0.08043982    -0.76873169    -1.14908781
C     -0.86556518    -0.39360722    -2.29496069
C      1.58678664    -0.81316601    -1.60419428
C      1.48463256    -2.35984313    -1.68649248
C      0.15627433    -2.29971267    -0.88723546
H      0.71491381     1.89613829    -0.78799913
H     -1.02824440     1.95887124    -0.53711853
H      0.05078646     2.08474014     0.86663398
H     -0.73481778     0.64604666    -2.61108724
H     -0.67459274    -1.02820631    -3.16652593
H     -1.91294891    -0.53474199    -2.00573897
H      1.82716330    -0.27228686    -2.52366356
H      2.27015526    -0.48201181    -0.81688627
H      1.34655740    -2.71168060    -2.71198599
H      2.30413705    -2.92657889    -1.23965371
H      0.28297605    -2.50434730     0.17689520
H     -0.67958341    -2.89522471    -1.26295673
      18
Molecule       7561 -1737.32083337   CC(=O)C1(C)CCO1
C      0.06170344     1.46818850     0.18834338
C      0.06896290     0.00692352    -0.20268813
O      1.03220144    -0.54721308    -0.68179763
C     -1.22951281    -0.78104824     0.01484855
C     -1.92239197    -0.99354636    -1.32607851
C     -1.07002393    -2.02540805     0.92444872
C     -1.96462693    -1.24767668     1.90760269
O     -2.10383987    -0.14356620     0.98467217
H      0.99391108     1.93744612    -0.12776118
H     -0.79819787     1.98223597    -0.25373018
H     -0.06053140     1.55977330     1.27217487
H     -1.25375604    -1.52578558    -2.00851882
H     -2.83706135    -1.57672828    -1.18743386
H     -2.19390650    -0.03460301    -1.77980176
H     -1.51017438    -2.93641424     0.51573923
H     -0.05053548    -2.23309748     1.24928219
H     -2.93323306    -1.70268211     2.14230984
H     -1.48314451    -0.93793873     2.84318904
      18
Molecule       7562 -1731.27540715   CC(=O)C1(C)COC1
C      0.27149453     1.48367278     0.02782959
C     -0.17432672     0.03123695     0.04050987
O     -0.65087890    -0.47896728     1.02879233
C     -0.00908593    -0.76464174    -1.24993504
C     -1.13797071    -0.41522336    -2.22677136
C      1.40698671    -0.79401105    -1.89123736
O      1.47319875    -2.22379120    -1.77488889
C      0.22096988    -2.28024769    -1.05506335
H      1.36666452     1.52944470     0.04971979
H     -0.05049030     2.00254100    -0.88003802
H     -0.11775797     1.99301409     0.91008119
H     -1.12477301     0.64399924    -2.50367218
H     -1.03260326    -1.00231793    -3.14434038
H     -2.11482684    -0.64040123    -1.78686837
H      1.46382536    -0.45634990    -2.93390361
H      2.20000599    -0.29802154    -1.31499597
H      0.34917831    -2.58606466    -0.01176975
H     -0.50295635    -2.94267785    -1.54347411
      18
Molecule       7563 -1739.08664502   CC(=O)C1(O)CCC1
C     -0.54258329     1.37695199     0.07831820
C      0.16644520     0.04122934     0.02765546
O      0.63346032    -0.48334021     1.01443244
C      0.23763520    -0.66096155    -1.33084297
O      0.07740363     0.31895396    -2.33000172
C      1.43136547    -1.65592624    -1.43211934
C      0.47887350    -2.80616364    -1.01282603
C     -0.73193027    -1.89653138    -1.34620609
H      0.00890898     2.10930314    -0.51901499
H     -1.53675388     1.30344776    -0.37373154
H     -0.61495205     1.70862332     1.11448148
H      0.05533649    -0.12456084    -3.18367885
H      1.76259829    -1.74396570    -2.47187464
H      2.28980522    -1.45126194    -0.79124830
H      0.55435398    -3.74470098    -1.56499415
H      0.54969874    -3.00835073     0.05604742
H     -1.58206595    -1.88672135    -0.65963436
H     -1.10642744    -2.05522091    -2.36349799
      16
Molecule       7564 -1545.43408533   CC(=O)C1(O)COC1
C     -0.68886927     1.33699434     0.03078748
C      0.18270874     0.09684950     0.01330280
O      0.85728863    -0.23894468     0.95948962
C      0.14055552    -0.75245700    -1.26229791
O     -0.14235712     0.00780493    -2.41744694
C      1.23757891    -1.83720417    -1.37437610
O      0.27655095    -2.89779636    -1.19537142
C     -0.81605218    -1.96915280    -1.15214436
H     -0.71222974     1.74868307     1.04010299
H     -0.29413461     2.08773998    -0.66185445
H     -1.70122785     1.10685181    -0.31613940
H      0.61782796     0.56680379    -2.61329665
H      1.71432142    -1.87064126    -2.36167199
H      1.98464227    -1.82160868    -0.57639187
H     -1.39937508    -2.05574935    -0.22811907
H     -1.47676188    -2.04375639    -2.02426887
      19
Molecule       7565 -1817.75185956   CC1(CCC1)C(N)=O
C     -0.10831463     1.56583892     0.14097521
C     -0.02478018     0.03767777     0.03495666
C      1.09096412    -0.44744573    -0.95382153
C      2.00922129    -0.72827476     0.26665227
C      0.77429602    -0.61101589     1.20034836
C     -1.42128213    -0.54224488    -0.17236827
N     -1.93412472    -0.37044906    -1.43005202
O     -2.05086154    -1.08762203     0.71379634
H      0.88441251     1.99407429     0.31532855
H     -0.51248210     2.01204986    -0.77380309
H     -0.75452911     1.85922288     0.97467235
H      0.80912038    -1.36344569    -1.48117257
H      1.44424644     0.28295458    -1.68827786
H      2.54035565    -1.68232572     0.26846574
H      2.73968076     0.06826949     0.42915405
H      0.88652157    -0.00664566     2.10371718
H      0.34826035    -1.57547363     1.48142283
H     -1.36345313    -0.05669564    -2.19548332
H     -2.82123664    -0.79860658    -1.63956477
      17
Molecule       7567 -1635.35054466   CC1(CCO1)C(N)=O
C     -0.27652588     1.69201387    -0.28665040
C     -0.02831207     0.20854095    -0.07674579
C      0.84715120    -0.52319104    -1.12832487
C      1.78347595    -0.82230584     0.05586759
O      0.96446473    -0.04418311     0.96198028
C     -1.35517786    -0.51371001     0.20207302
N     -1.39045658    -1.16011977     1.39272757
O     -2.26585681    -0.48936021    -0.60556789
H      0.65046327     2.19895890    -0.56795104
H     -1.02253135     1.82652785    -1.07369164
H     -0.65582114     2.14899516     0.63309791
H      0.38121586    -1.38044179    -1.61390943
H      1.26440908     0.13982016    -1.88784556
H      1.83463219    -1.87485740     0.35888992
H      2.79995676    -0.42068863    -0.01084505
H     -0.59784329    -1.09144944     2.00965453
H     -2.23656658    -1.62348987     1.67795718
      17
Molecule       7569 -1626.62565300   CC1(COC1)C(N)=O
C     -0.13761047     1.57684761     0.16323304
C     -0.00915878     0.05721428     0.02604634
C      1.13682808    -0.42687541    -0.90660408
O      1.87159277    -0.96669740     0.20137881
C      0.81848611    -0.63026778     1.13418828
C     -1.38630773    -0.56832605    -0.18621122
N     -1.88592241    -0.45165588    -1.45237206
O     -2.01153369    -1.09232831     0.71506214
H      0.84215820     2.02510993     0.35569242
H     -0.54771862     2.02977860    -0.74554866
H     -0.80136341     1.83271484     0.99521107
H      0.85822997    -1.20182052    -1.63423439
H      1.69003311     0.36721959    -1.42581901
H      1.17701864     0.02775897     1.93431726
H      0.34214139    -1.51360571     1.56947812
H     -1.33616134    -0.10949464    -2.22061679
H     -2.77847831    -0.87368715    -1.65083670
      16
Molecule       7570 -1507.98369271   NC(=O)C1(N)COC1
N     -0.06804530     1.37474438     0.03902339
C      0.08322337     0.02695363    -0.02002096
O      1.16122777    -0.53699621    -0.06416364
C     -1.23370202    -0.75787970    -0.05689419
N     -2.36229043     0.06316476     0.36950757
C     -1.48973407    -1.47088037    -1.41323414
O     -1.54285826    -2.76237952    -0.78877392
C     -1.12761154    -2.21253806     0.47987084
H      0.75044027     1.95485894    -0.04025344
H     -0.99252520     1.76849345    -0.03205902
H     -3.23558239    -0.41792432     0.17500467
H     -2.33073461     0.20674131     1.37619968
H     -2.43260664    -1.19574022    -1.90351429
H     -0.66483339    -1.39108578    -2.13011941
H     -0.10954401    -2.51220125     0.74435297
H     -1.82732561    -2.46092028     1.28756386
      17
Molecule       7571 -1636.19830995   NC(=O)C1(O)CCC1
N      0.03262732     1.31167966     0.22590974
C      0.07165165     0.00100280    -0.11455536
O      1.09275062    -0.58756602    -0.42743064
C     -1.28216497    -0.71596046    -0.09333371
O     -2.26247345     0.19698871     0.35949766
C     -1.54478349    -1.47057474    -1.43592950
C     -1.02007756    -2.77207241    -0.77397050
C     -1.18376615    -2.10314665     0.61635513
H      0.89343816     1.83195065     0.23759379
H     -0.83592371     1.74100843     0.49331111
H     -3.11814187    -0.24130672     0.34065997
H     -2.62101765    -1.50894739    -1.63707403
H     -1.02907830    -1.10197060    -2.32417328
H     -1.58999829    -3.68527904    -0.95629277
H      0.03025097    -2.93954697    -1.00951530
H     -0.38063243    -2.23212871     1.34336937
H     -2.14086041    -2.34824879     1.08907674
      15
Molecule       7572 -1443.78884652   NC(=O)C1(O)COC1
N     -0.01495378     1.33249457     0.41835464
C      0.09938250     0.03441102     0.05203678
O      1.15400534    -0.52392611    -0.18935041
C     -1.21926101    -0.73180751    -0.04865581
O     -2.28923192     0.12969735     0.27747088
C     -1.38277907    -1.57295217    -1.34287612
O     -1.51072789    -2.79514980    -0.59171944
C     -1.21685871    -2.11985528     0.64602834
H      0.82016898     1.88728786     0.50116978
H     -0.91883712     1.73152901     0.60336403
H     -3.11537868    -0.35968471     0.21192259
H     -2.28384090    -1.33627926    -1.92339355
H     -0.50237810    -1.57660814    -1.99286235
H     -0.24772834    -2.41585284     1.05926960
H     -2.00682043    -2.24937454     1.39709691
      24
Molecule       7577 -2222.20367517   CC(C)C1(C)CCC1
C      0.03053177     1.61184208    -0.00620479
C      0.08117703     0.08722693     0.17246455
C      0.72037377    -0.28865161     1.51748681
C     -1.28915031    -0.58592683    -0.04671837
C     -2.35260901    -0.15727990     0.97060763
C     -1.84240349    -0.51110081    -1.50997287
C     -2.16205606    -2.02774898    -1.45101823
C     -1.24947373    -2.14382177    -0.20217978
H      1.03957224     2.03705901     0.01158421
H     -0.43084918     1.89002986    -0.95946371
H     -0.53962765     2.09408128     0.79505070
H      0.73636832    -0.30840693    -0.61768261
H      0.16931136     0.14076889     2.36104037
H      0.75404641    -1.37411261     1.65747817
H      1.74766729     0.08627166     1.57569114
H     -2.54205002     0.92036148     0.92914199
H     -3.30464146    -0.66140333     0.77297498
H     -2.05885989    -0.40988118     1.99473237
H     -2.67722257     0.17224729    -1.68999724
H     -1.05140493    -0.28563144    -2.23229144
H     -3.21240739    -2.22522972    -1.22134876
H     -1.88910734    -2.62688940    -2.32276633
H     -0.24682892    -2.50113741    -0.45769546
H     -1.62120354    -2.73562392     0.63918037
      22
Molecule       7578 -2038.34340075   CC(C)C1(C)CCO1
C     -1.61909063    -0.28652454     0.14758561
C     -0.12997871     0.06519253     0.02260676
C      0.08634838     1.57775360    -0.12139156
C      0.71646992    -0.53219662     1.16296516
C      0.35779166    -0.02796780     2.55543620
C      0.94192130    -2.06672461     1.06246150
C      2.41359273    -1.70089998     0.80107809
O      2.13552461    -0.29156742     0.89624179
H     -2.08329843     0.22491859     0.99743271
H     -2.16076395     0.02036563    -0.75274914
H     -1.77571093    -1.36286611     0.27764353
H      0.25046482    -0.40581588    -0.89425866
H     -0.35624245     2.13250767     0.71302906
H      1.15342601     1.81028824    -0.16201943
H     -0.38136625     1.94470832    -1.04073584
H     -0.67189543    -0.28869953     2.82009754
H      1.02455539    -0.47589418     3.29766390
H      0.46694236     1.05819814     2.62065345
H      0.75146056    -2.62616176     1.98022322
H      0.42658399    -2.55443757     0.23273808
H      3.12826485    -2.02994851     1.56588347
H      2.80725539    -1.97693083    -0.18503392
      22
Molecule       7579 -2032.37390317   CC(C)C1(C)COC1
C     -0.23109589     1.48153843     0.02408491
C      0.07667722    -0.02258081    -0.01742125
C      0.79685255    -0.40199689    -1.31980841
C      0.83067821    -0.50602255     1.23688553
C      2.21536123     0.11628026     1.42382671
C     -0.00663943    -0.50684701     2.54520397
O      0.18804311    -1.92209637     2.73003706
C      0.83277924    -2.04495658     1.44776761
H      0.68113902     2.08266444    -0.05181101
H     -0.87920050     1.76543363    -0.81132213
H     -0.74253757     1.76443802     0.95039120
H     -0.88704895    -0.55194131    -0.01265167
H      1.73875937     0.14476148    -1.43449553
H      1.02414942    -1.47270904    -1.35929741
H      0.17384205    -0.16408222    -2.18802258
H      2.16025793     1.20503049     1.52373841
H      2.68648102    -0.27430936     2.33156071
H      2.87914576    -0.11220095     0.58383694
H      0.39517960     0.07685370     3.38279624
H     -1.06851590    -0.25507196     2.41336087
H      0.21623096    -2.60917885     0.73371096
H      1.81572542    -2.52608427     1.52560376
      22
Molecule       7580 -2039.53629625   CC(C)C1(O)CCC1
C      0.18388631     1.40614486     0.19926043
C      0.04116116    -0.09706115    -0.08454670
C     -1.43069951    -0.52345272     0.02666082
C      0.63720616    -0.47332596    -1.45372239
O     -0.10734945     0.23650064    -2.42461279
C      2.19445882    -0.34984740    -1.52414820
C      2.30216607    -1.88028488    -1.29894031
C      0.80310020    -2.01270766    -1.67287127
H      1.22791806     1.73253023     0.17476881
H     -0.36631143     1.98830094    -0.54477648
H     -0.21602825     1.64934565     1.18885474
H      0.61839268    -0.64764381     0.67103166
H     -2.03503352    -0.00584321    -0.72305562
H     -1.56017339    -1.59948103    -0.12343522
H     -1.82771977    -0.27698863     1.01661287
H      0.24592672     0.01854056    -3.29238955
H      2.51138929    -0.06276423    -2.53269028
H      2.68943494     0.31184688    -0.80959904
H      3.01883828    -2.42466637    -1.91698155
H      2.49224061    -2.13288774    -0.25282227
H      0.18144170    -2.68554179    -1.07767671
H      0.66733790    -2.26665048    -2.72980075
      20
Molecule       7581 -1849.10662520   CC(C)C1(O)COC1
C      0.01855520     1.48687004    -0.15078990
C     -0.02371417    -0.03282626     0.06481096
C      0.72836381    -0.42976483     1.34331240
C     -1.46621112    -0.55150228     0.08471754
O     -2.12242145     0.05479961     1.17432223
C     -2.19857246    -0.52180065    -1.28565907
O     -2.10668302    -1.95341429    -1.40959230
C     -1.61739821    -2.09118756    -0.06241526
H      1.05309810     1.83972001    -0.20428763
H     -0.47959836     1.77981606    -1.08089775
H     -0.47825975     2.00534529     0.67358811
H      0.46253260    -0.51996958    -0.79111840
H      0.25690578     0.02009491     2.22114786
H      0.74071897    -1.51516131     1.48766013
H      1.76774007    -0.08995845     1.30004715
H     -3.03119455    -0.26158847     1.20139467
H     -3.24028187    -0.17406569    -1.21565700
H     -1.70531550    -0.00305983    -2.11546058
H     -0.70690615    -2.69915632    -0.01399779
H     -2.37088208    -2.52177811     0.61423411
      22
Molecule       7582 -2036.94781969   CC(O)C1(C)CCC1
C      0.07554084     1.53159071    -0.04412524
C     -0.02500452     0.01057185     0.09333278
O      0.66365015    -0.43782085     1.26059186
C     -1.46620753    -0.54610987     0.04008784
C     -2.36235189     0.03602827     1.13079341
C     -2.04345121    -0.51772641    -1.41446960
C     -1.66728720    -2.01436679    -1.58168885
C     -1.43988933    -2.10596965    -0.04912320
H      1.12624492     1.83167788    -0.08145951
H     -0.41820094     1.89148254    -0.95176740
H     -0.38777677     2.03934207     0.80965326
H      0.53370107    -0.44654815    -0.73337672
H      0.30789501     0.04366189     2.01475984
H     -2.50641763     1.11597218     1.01715160
H     -3.35227682    -0.43021180     1.10239181
H     -1.95183661    -0.14843697     2.13145587
H     -3.12487169    -0.35235728    -1.42012943
H     -1.59016411     0.18990606    -2.11468961
H     -2.43276067    -2.66729830    -2.00693702
H     -0.74770118    -2.15617730    -2.15547779
H     -0.52293006    -2.58366461     0.30136065
H     -2.28732206    -2.56076538     0.47220904
      20
Molecule       7583 -1850.87118183   CC(O)C1(C)CCO1
C      0.64958107    -0.04407947    -1.49693975
C      0.04124887     0.10972525    -0.10031751
O      0.01569992     1.47192277     0.30536603
C     -1.34310130    -0.54936659     0.04670181
C     -2.43841248     0.14970579    -0.74906032
C     -1.33621581    -2.09957888    -0.03448788
C     -1.81134862    -2.04191561     1.42831098
O     -1.71680136    -0.60558505     1.45535150
H      1.65694496     0.38031141    -1.50730065
H      0.71477205    -1.09277817    -1.80221940
H      0.05399862     0.48503402    -2.25040890
H      0.69208643    -0.38182260     0.63234886
H     -0.37930356     1.98634467    -0.40626439
H     -2.23189877     0.13666202    -1.82460939
H     -3.39937859    -0.34423856    -0.58238164
H     -2.53786495     1.18785848    -0.41799537
H     -2.03032884    -2.53769640    -0.75368476
H     -0.34824784    -2.54331338    -0.17535800
H     -2.83772478    -2.38937028     1.60362727
H     -1.15248752    -2.51201018     2.16807194
      20
Molecule       7584 -1847.44247009   CC(O)C1(C)COC1
C      0.10162516     1.50248269    -0.15938437
C     -0.04470613    -0.00775256     0.03656308
O      0.57118775    -0.43343239     1.25163935
C     -1.49533310    -0.50349178     0.10090019
C     -2.29715487     0.12341752     1.23679331
C     -2.18217664    -0.54538141    -1.28781169
O     -2.08215360    -1.97953996    -1.35387240
C     -1.57092567    -2.04878232    -0.00540974
H      1.15895761     1.77045645    -0.26689863
H     -0.41307429     1.84069803    -1.06462141
H     -0.29922302     2.05038295     0.69747475
H      0.43190319    -0.51706079    -0.81807171
H      1.48752053    -0.14034901     1.24201206
H     -2.44500248     1.19744681     1.08258452
H     -3.28737652    -0.33704530     1.30764771
H     -1.78206315    -0.01476905     2.19115310
H     -3.22616127    -0.20298246    -1.28854050
H     -1.65129388    -0.05776627    -2.11604272
H     -0.61632034    -2.58266575     0.05182964
H     -2.28731935    -2.52068466     0.67984931
      20
Molecule       7585 -1855.76136312   CC(O)C1(O)CCC1
C     -0.40206613     1.40358563     0.04278864
C     -0.03531818    -0.08508202     0.07318087
O      0.55885721    -0.48009226    -1.15518663
C      0.90818671    -0.46284397     1.22830753
O      2.16975362     0.16944524     1.02717222
C      0.28500657    -0.38401526     2.65236691
C      0.07169924    -1.92235438     2.60378440
C      1.05764995    -1.99270121     1.40561100
H      0.49212934     2.02786142    -0.07251088
H     -1.04693206     1.60256090    -0.81653740
H     -0.92904042     1.71782044     0.94939808
H     -0.95643452    -0.67383176     0.16815177
H      1.48721068    -0.22025292    -1.08380549
H      2.06420692     1.11322301     1.19170784
H      1.04793636    -0.10012406     3.38238518
H     -0.59446196     0.24990902     2.79187671
H      0.34071758    -2.48458328     3.49965150
H     -0.94949748    -2.19191582     2.32322690
H      0.78967102    -2.60810896     0.54532786
H      2.07456111    -2.23565294     1.72194498
      18
Molecule       7586 -1664.81713430   CC(O)C1(O)COC1
C     -0.24810160     1.50000331     0.02778607
C      0.00101734    -0.00985418     0.00470884
O      0.66689895    -0.41245396    -1.18429759
C      0.79956152    -0.50215648     1.21501597
O      2.05023083     0.14823864     1.14884818
C      0.03749272    -0.51652200     2.56385334
O     -0.13092992    -1.94505039     2.48295627
C      0.79142471    -2.03999890     1.37804811
H      0.69948384     2.04434865     0.06980285
H     -0.78235910     1.79503464    -0.87863285
H     -0.84954957     1.79625474     0.89354776
H     -0.95807527    -0.54041885     0.00057764
H      1.57236733    -0.08807080    -1.10267551
H      2.64467287    -0.25117670     1.79187017
H      0.66401863    -0.21557586     3.41676741
H     -0.92065882     0.01202322     2.61869243
H      0.39811855    -2.62846285     0.54374788
H      1.76442455    -2.45372447     1.68646478
      24
Molecule       7587 -2221.89117545   CC(C)C1(C)CC1C
C     -2.14049719     0.24516203     1.88249212
C     -1.15584807    -0.57058750     1.02867506
C     -0.98448185     0.05921854    -0.36328131
C      0.18302858    -0.78659018     1.74253831
C      0.98853161     0.46785442     2.04366384
C      0.25259562    -1.89472369     2.77282630
C      0.99468710    -2.04060467     1.46310238
C      0.62055422    -3.11207380     0.46063294
H     -1.79996678     1.27743856     2.01647638
H     -3.12434729     0.28703145     1.40344114
H     -2.26613926    -0.19802559     2.87548830
H     -1.60874968    -1.55870580     0.88501570
H     -0.59706776     1.08149489    -0.29682587
H     -0.29305914    -0.52094508    -0.98210324
H     -1.94522937     0.10942244    -0.88665005
H      0.43503994     1.16428734     2.68290648
H      1.91563239     0.21432528     2.56721299
H      1.26635842     1.00351243     1.12936115
H      0.81741845    -1.72976447     3.68500311
H     -0.63372534    -2.50849568     2.90953872
H      2.06997078    -1.88706790     1.53043926
H     -0.45635767    -3.29811405     0.43020858
H      0.94115893    -2.84768145    -0.55355625
H      1.10342901    -4.06111667     0.72035266
      22
Molecule       7588 -2035.10670691   CC(C)C1(C)CC1O
C      0.11262359     1.43883945    -0.28463206
C      0.02925261    -0.03058320     0.15469641
C      0.67592726    -0.24177029     1.53271415
C     -1.40533869    -0.56446759     0.10659606
C     -2.42375573     0.10387063     1.01427376
C     -1.91151446    -1.06028184    -1.24057849
C     -1.59126885    -2.03931685    -0.13552375
O     -0.44488728    -2.83908420    -0.22231608
H      1.15660696     1.76354644    -0.34608502
H     -0.34532427     1.58858198    -1.26800415
H     -0.39314311     2.10308193     0.42478429
H      0.60546226    -0.62745830    -0.55976136
H      0.64346113    -1.29684835     1.81788636
H      1.72474480     0.07351322     1.51658289
H      0.17422281     0.34188472     2.31241059
H     -2.56603408     1.15786685     0.75238358
H     -3.39968162    -0.38495467     0.93107123
H     -2.12193015     0.05671569     2.06582706
H     -2.94971338    -0.89486952    -1.51106207
H     -1.21521970    -1.02445359    -2.07295469
H     -2.43123437    -2.51878400     0.36905856
H     -0.58449011    -3.48361160    -0.92351718
      23
Molecule       7589 -2092.80683009   CC(C)C1(C)CN1C
C      0.76365878    -2.19365175    -1.44587787
C      0.21724404    -1.35745810    -0.27652281
C      0.94653234    -0.00699868    -0.18170793
C     -1.30489953    -1.19992633    -0.36068646
C     -1.84096259    -0.40190004    -1.53733283
C     -2.14820277    -2.31437545     0.17383849
N     -2.12021186    -1.02456352     0.85382848
C     -1.53517200    -0.96612890     2.18320881
H      1.83627429    -2.37509855    -1.32020402
H      0.26178207    -3.16418626    -1.51036346
H      0.62922971    -1.68173390    -2.40447348
H      0.43687076    -1.91584141     0.64005415
H      0.84054055     0.57246881    -1.10450288
H      0.56285081     0.60302526     0.64156756
H      2.01774450    -0.16125016    -0.01487372
H     -1.57204080    -0.86127758    -2.49442204
H     -2.93008097    -0.34590671    -1.47665760
H     -1.45690548     0.62334661    -1.53538201
H     -3.08647987    -2.58772812    -0.30487740
H     -1.62685817    -3.14772745     0.64696820
H     -0.69932510    -1.66074919     2.36134946
H     -1.18506495     0.05118495     2.38678154
H     -2.31772404    -1.20153466     2.91254122
      22
Molecule       7590 -2039.96425771   CC(C)C1(C)OC1C
C     -0.75589870     0.98727479    -0.08417236
C     -1.00407415    -0.20398602    -1.02345739
C     -2.16185736     0.07069932    -1.99507231
C      0.27436056    -0.61253612    -1.75311203
C      0.88212230     0.40290542    -2.70336347
O      1.24893112    -1.27162069    -0.91903118
C      0.62578748    -2.03405453    -1.96110320
C     -0.19005071    -3.23754267    -1.56039257
H      0.08847470     0.78505120     0.58107834
H     -0.54198034     1.90672952    -0.63924830
H     -1.63950024     1.17701901     0.53358114
H     -1.28874430    -1.05036097    -0.39115738
H     -1.96803549     0.95222094    -2.61538089
H     -2.33631305    -0.77881133    -2.66364468
H     -3.08776124     0.25861899    -1.44218966
H      1.09292994     1.34758599    -2.19305838
H      1.82501992     0.02197062    -3.10287401
H      0.21385091     0.61612726    -3.54373502
H      1.29523193    -2.23271634    -2.80296920
H     -0.85714078    -3.03194158    -0.72181114
H     -0.78896800    -3.59073361    -2.40721134
H      0.47725587    -4.05387373    -1.26343710
      22
Molecule       7591 -2037.51069568   CC(C)C1(O)CC1C
C      2.67119135     0.37696920     0.89091109
C      1.48881632    -0.53754311     0.53130948
C      0.16563507     0.02863620     1.06721090
C      1.41552082    -0.76481726    -0.97448173
O      1.15837779     0.40602694    -1.71904164
C      2.29134860    -1.80183801    -1.63996444
C      0.78346126    -1.98647775    -1.58198829
C      0.15624517    -3.11013477    -0.78685885
H      3.61616937    -0.02028110     0.50528071
H      2.53086503     1.38429552     0.48142637
H      2.76796757     0.48281531     1.97585877
H      1.67037266    -1.51056884     1.00312599
H     -0.07977067     0.96360992     0.55523796
H     -0.66125187    -0.66837966     0.90130347
H      0.22915292     0.22990134     2.14156260
H      1.96203586     0.93720453    -1.71940493
H      2.73674364    -1.54766274    -2.59573294
H      2.90295092    -2.43838329    -1.00668025
H      0.27633580    -1.76355061    -2.51678534
H      0.69908918    -3.31143972     0.14130337
H     -0.88341929    -2.88627870    -0.52380117
H      0.15686955    -4.03765269    -1.37019707
      20
Molecule       7592 -1850.09118756   CC(C)C1(O)CC1O
C     -0.32214436     1.41435810     0.07348714
C      0.08974143    -0.05518002    -0.09911222
C      0.96070404    -0.25679053    -1.34780402
C      0.80890853    -0.56884540     1.14172713
O      2.03063839     0.06385344     1.43417006
C      0.00524518    -1.08033720     2.32594201
C      0.81453725    -2.02822894     1.45800881
O      0.16566320    -2.88542923     0.56487770
H      0.55637824     2.06448882     0.16449643
H     -0.89045065     1.76395638    -0.79394746
H     -0.94497839     1.55639753     0.96347112
H     -0.81669144    -0.65890049    -0.21273129
H      1.92234712     0.25212553    -1.23102166
H      1.15554413    -1.31984426    -1.51304473
H      0.46612620     0.14427080    -2.23851124
H      1.83126056     0.94000642     1.78147934
H      0.37543130    -0.87188292     3.32398956
H     -1.07483203    -1.11206539     2.22310097
H      1.74046688    -2.41006461     1.88629012
H     -0.26892064    -3.57511649     1.07701520
      22
Molecule       7593 -2036.50605302   CC(O)C1(C)CC1C
C      0.09478176     1.46905535    -0.27394443
C      0.00465791    -0.00139663     0.14456620
O      0.60378846    -0.20714165     1.42561893
C     -1.41286297    -0.56646482     0.08848368
C     -2.42765982     0.12926793     0.97985627
C     -1.90115761    -1.10346244    -1.24084359
C     -1.59680908    -2.05779076    -0.10808842
C     -0.45828605    -3.05321170    -0.18486528
H      1.13898646     1.79341460    -0.27240585
H     -0.31778080     1.62026028    -1.27644192
H     -0.45868593     2.11655754     0.41571034
H      0.63320821    -0.58180409    -0.53755164
H      0.17686348     0.38990322     2.04883698
H     -2.57155971     1.17924316     0.70263307
H     -3.40312422    -0.36148193     0.91303518
H     -2.12368548     0.09468765     2.03336305
H     -2.93396892    -0.92741731    -1.52447043
H     -1.20746053    -1.08810895    -2.07712149
H     -2.47318326    -2.45647397     0.39880101
H      0.36670158    -2.69598328    -0.80700610
H     -0.05215439    -3.26917451     0.80864738
H     -0.80611490    -3.99557446    -0.62234135
      20
Molecule       7594 -1851.92979030   CC(O)C1(C)CC1O
C     -0.23969718     1.49029542     0.00188421
C      0.05914357    -0.00412631    -0.02059211
O      0.84551479    -0.25923293    -1.18083397
C      0.78511144    -0.50661046     1.23084807
C      2.01260767     0.27597352     1.65358254
C     -0.06543924    -1.18530467     2.29272793
C      0.82811415    -2.00084711     1.38992382
O      0.28187246    -2.76300651     0.34451193
H      0.68421286     2.07494513     0.01226988
H     -0.80207503     1.76741107    -0.89362320
H     -0.83162017     1.75500265     0.88336736
H     -0.89239586    -0.54794069    -0.09656193
H      0.91189529    -1.21915237    -1.24865311
H      1.74763342     1.25985464     2.05422984
H      2.57167142    -0.25472400     2.43066153
H      2.67647106     0.42357111     0.79581209
H      0.21154457    -1.08203573     3.33700896
H     -1.13442535    -1.24056183     2.11121313
H      1.72931912    -2.43028882     1.82760897
H     -0.17926337    -3.51975858     0.71983802
      21
Molecule       7595 -1907.59113522   CC(O)C1(C)CN1C
C      1.53385716    -2.23358763     1.24361631
C      0.42408630    -1.70701043     0.33018992
O     -0.21532060    -0.56236762     0.89771020
C      0.89644504    -1.42722179    -1.09651447
C      2.00607610    -0.40063511    -1.24009843
C      0.79619056    -2.53659817    -2.09496161
N     -0.07975330    -1.37614221    -2.19030675
C     -1.50365295    -1.55405922    -1.93874835
H      1.98121755    -3.14570121     0.83628060
H      2.33389244    -1.49523807     1.36753806
H      1.12470163    -2.45578383     2.23295717
H     -0.36705121    -2.46090071     0.29174132
H      0.46083106     0.10262103     1.06504603
H      2.94090826    -0.73794695    -0.78089022
H      2.19021164    -0.20656541    -2.29865402
H      1.72337485     0.55433239    -0.78101489
H      1.54294459    -2.64777177    -2.87841044
H      0.35814543    -3.47655073    -1.75601289
H     -1.75772384    -2.42972428    -1.32185007
H     -1.89519388    -0.66319808    -1.44083431
H     -2.01230806    -1.67054895    -2.90131111
      21
Molecule       7596 -1914.92672091   CC(O)C1(C)NC1C
C      0.27655289     1.39107479     0.35881028
C     -0.17289958    -0.01902952    -0.02560178
O     -1.58942969    -0.10317507    -0.18216607
C      0.54737357    -0.55416469    -1.26376844
C      0.26028680     0.18584591    -2.55686560
N      1.93169533    -0.99448877    -0.99916179
C      0.90982216    -1.99730092    -1.36622562
C      0.57654316    -3.06946905    -0.35598946
H      1.36017206     1.41710217     0.50360058
H      0.02001677     2.12210502    -0.41773301
H     -0.21132643     1.70133044     1.28693987
H      0.05777056    -0.68496301     0.80924457
H     -1.87422296     0.65109545    -0.70808141
H      0.59866265     1.22734925    -2.51424843
H      0.76735601    -0.29329176    -3.40021533
H     -0.81244155     0.18720210    -2.77862945
H      2.53009437    -0.78231802    -1.79393969
H      0.95247006    -2.37028890    -2.39014660
H      0.66353213    -2.70253642     0.66828792
H     -0.44225474    -3.44141021    -0.50669591
H      1.26601697    -3.91421774    -0.46103641
      20
Molecule       7597 -1853.60398556   CC(O)C1(C)OC1C
C      0.14430831     1.28528025    -0.48481290
C      0.04271044    -0.01742969     0.30913825
O      0.47154866     0.14050089     1.66030559
C     -1.36261897    -0.62033715     0.25412953
C     -2.43675887     0.13515353     1.01129167
O     -1.75277557    -1.07547230    -1.05362444
C     -1.57418067    -2.05591060    -0.01868306
C     -0.50847395    -3.10289879    -0.21651579
H      1.17530142     1.64918574    -0.47515924
H     -0.16591974     1.12379844    -1.52066958
H     -0.49591695     2.06703106    -0.05874002
H      0.74257940    -0.73471086    -0.12610881
H      0.08944333     0.95675432     1.99891131
H     -2.53710714     1.16238251     0.64516220
H     -3.40413839    -0.35663840     0.88702365
H     -2.20177357     0.17009284     2.07959120
H     -2.51989979    -2.46532385     0.34608839
H      0.41443046    -2.68682596    -0.62354327
H     -0.28057102    -3.59640236     0.73426766
H     -0.86544944    -3.86771610    -0.91444033
      20
Molecule       7598 -1852.99530138   CC(O)C1(O)CC1C
C      0.05165561     1.48960927    -0.30856596
C      0.04269843     0.02765106     0.15507863
O      0.57438086    -0.09317416     1.46848375
C     -1.34804391    -0.58423186     0.11599666
O     -2.20721702     0.00735655     1.07219819
C     -1.96445501    -1.09083602    -1.16257526
C     -1.57386945    -2.05702277    -0.05498732
C     -0.45637444    -3.06157419    -0.22424492
H      1.06174858     1.89817444    -0.22578581
H     -0.28060743     1.58132068    -1.34811203
H     -0.60383339     2.10312689     0.32049266
H      0.70820114    -0.54941439    -0.49523671
H     -0.15501136     0.12536812     2.06281253
H     -2.50698388     0.85350580     0.72127268
H     -3.01940270    -0.89647805    -1.32413454
H     -1.35690072    -1.07732845    -2.06300463
H     -2.41391073    -2.41381134     0.53470881
H      0.32242833    -2.70072125    -0.90250762
H      0.01932332    -3.28883754     0.73507982
H     -0.84237307    -3.99700091    -0.64315845
      18
Molecule       7599 -1664.30759661   CC(O)C1(O)CC1O
C      0.12194659     1.37479139    -0.36638661
C      0.04756855    -0.05490961     0.18350320
O      0.53416916    -0.10978642     1.51616126
C     -1.36695197    -0.61272390     0.14322767
O     -2.21310234    -0.02570776     1.10835504
C     -1.99675013    -1.07647024    -1.15194222
C     -1.61402553    -2.06992941    -0.06720915
O     -0.50352531    -2.89369735    -0.24580593
H      1.14166029     1.75454809    -0.26663535
H     -0.16696604     1.41575876    -1.42189573
H     -0.53616994     2.04619829     0.19851905
H      0.69328978    -0.71071226    -0.40766392
H     -0.21136504     0.13702283     2.07834441
H     -2.50403618     0.82766933     0.76710420
H     -3.05081563    -0.87316755    -1.30849780
H     -1.37787513    -1.05604915    -2.04345694
H     -2.42967298    -2.49336132     0.51766289
H     -0.73107096    -3.56127549    -0.90118012
      18
Molecule       7600 -1740.89073474   CC(=O)C1(C)CC1O
C      0.09974942     1.36554030     0.35982711
C     -0.02303110    -0.03917149    -0.19244565
O      0.94891660    -0.58700849    -0.70053718
C     -1.32763591    -0.74062029    -0.07420399
C     -2.50221861    -0.04108049     0.58035332
C     -1.63033626    -1.74345076    -1.20488325
C     -1.19921907    -2.28464283     0.10735804
O      0.01672120    -2.89963679     0.29976268
H      1.10876938     1.73574992     0.17749271
H     -0.63201198     2.03503722    -0.10486366
H     -0.10377267     1.37315923     1.43642274
H     -2.83112153     0.83293434     0.00614035
H     -3.35696834    -0.72055586     0.64855375
H     -2.27081305     0.29158134     1.59760672
H     -2.66980244    -1.82659868    -1.50490355
H     -0.90575513    -1.77521151    -2.01163947
H     -1.95517821    -2.71547801     0.75731177
H      0.67462826    -2.37085920    -0.18635257
      16
Molecule       7601 -1554.23114058   CC(=O)C1(O)CC1O
C      0.02589789     1.44948279     0.06090552
C      0.02719727    -0.05842498    -0.03053987
O      1.06725572    -0.70364185    -0.06009088
C     -1.28970545    -0.74760501    -0.03680432
O     -2.43450538     0.04392488     0.09267940
C     -1.39722076    -2.07163857    -0.80231310
C     -1.32652138    -2.11265358     0.68717943
O     -0.23985972    -2.60570408     1.37053059
H      1.05333815     1.81100638     0.10617469
H     -0.48334416     1.88614264    -0.80570960
H     -0.53550768     1.77304512     0.94262652
H     -2.72122569     0.31428102    -0.78712372
H     -2.35389122    -2.25855196    -1.27884273
H     -0.51527469    -2.37221011    -1.35818198
H     -2.25338878    -2.27863331     1.22631480
H      0.55403134    -2.25007440     0.93368452
      17
Molecule       7602 -1584.90003837   CC1(CC1[NH3+])C([O-])=O
C      0.01812205     1.54356416    -0.07690026
C      0.02642574     0.03426056    -0.02894284
C      1.32722764    -0.72745174    -0.20175441
C      0.62677846    -0.71792158     1.11870439
N      1.27088557     0.08100842     2.22084239
H      1.55892745     0.99240659     1.84950429
H      0.60080641     0.25686228     2.97350631
H      2.09036637    -0.38401297     2.62080310
C     -1.26270090    -0.70357050    -0.58922737
O     -2.03362645     0.03360566    -1.21223597
O     -1.28323488    -1.91846588    -0.30637329
H      0.98710194     2.01757598     0.16251129
H     -0.25425114     1.84380637    -1.09065102
H     -0.75273028     1.95952545     0.58080210
H      1.28839040    -1.66531477    -0.74331631
H      2.25417171    -0.16300025    -0.29564855
H      0.10385007    -1.59562709     1.48086853
      17
Molecule       7603 -1632.77461829   CC1(CC1O)C(N)=O
C      0.09824906     1.51382692    -0.14693039
C      0.05692402     0.00138027    -0.06639564
C      1.37864994    -0.76841623    -0.10063047
C      0.60961450    -0.67460107     1.17789718
O      1.04668276     0.17189461     2.20045431
C     -1.09281401    -0.74903025    -0.68828838
N     -2.05090308     0.00783010    -1.29543625
O     -1.16477353    -1.96734179    -0.65080303
H      0.94197228     1.89824843     0.42769565
H      0.20261635     1.85927564    -1.18186734
H     -0.80492599     1.96445900     0.28151163
H      1.37582096    -1.71648961    -0.62467897
H      2.27702306    -0.16638768    -0.18849335
H      0.07273900    -1.56494516     1.49754249
H      1.83511439    -0.22072622     2.58902409
H     -2.01799938     1.00981428    -1.33043593
H     -2.83378076    -0.47172388    -1.70735598
      20
Molecule       7604 -1925.33584799   CC1CC1(C)C(C)=O
C     -0.19105526     1.47576405     0.10133498
C      0.04336251    -0.01699010     0.05890553
C      1.35172826    -0.61077279    -0.33848495
C      0.89172553    -0.75100057     1.11241946
C      1.62109373     0.02951424     2.19001976
C      0.35385692    -2.11511133     1.45257067
C      0.47503451    -2.59992317     2.88678708
O     -0.17323750    -2.81139082     0.60723829
H      0.71682171     2.03503202     0.34238811
H     -0.53752629     1.82674061    -0.87697817
H     -0.95688224     1.74271115     0.83775778
H     -0.81888536    -0.60281976    -0.24594148
H      1.34115504    -1.51610969    -0.93401167
H      2.18823306     0.05921536    -0.51276550
H      2.00171493     0.97670825     1.80204334
H      0.97418287     0.26418769     3.04243472
H      2.48380671    -0.52739828     2.57129824
H     -0.01370997    -1.90369502     3.57710423
H      0.01393538    -3.58434606     2.96968676
H      1.52550831    -2.66038928     3.19156961
      19
Molecule       7605 -1820.19161638   CC1CC1(C)C(N)=O
C     -0.14922141     1.46145338     0.00730834
C      0.08678827    -0.03184532    -0.01047897
C      1.42254728    -0.62555724    -0.32654461
C      0.86874954    -0.75794597     1.08756316
C      1.53050921     0.01907282     2.20993777
C      0.31871764    -2.12970618     1.39161892
N      0.42408465    -2.55348055     2.68678669
O     -0.18378011    -2.83578926     0.53219390
H      0.73843157     2.02164713     0.31404689
H     -0.42035274     1.80981618    -0.99536214
H     -0.96820999     1.73265659     0.68276939
H     -0.75178060    -0.62025857    -0.37021046
H      1.44986304    -1.53023000    -0.92170956
H      2.26579969     0.04707715    -0.45173600
H      1.93651981     0.96702563     1.85130589
H      0.82711957     0.25900082     3.01745398
H      2.36806209    -0.54193203     2.64053987
H      0.72606528    -1.95532733     3.43358274
H     -0.00572604    -3.43408851     2.91709839
      18
Molecule       7607 -1740.26322527   CC1CC1(O)C(C)=O
C     -0.05287890     1.52906010     0.09345671
C      0.02848770     0.02151851     0.06043479
C      1.31649354    -0.68388757    -0.23756978
C      0.75268016    -0.72981581     1.17432000
O      1.34797998     0.05513445     2.17006425
C      0.12056679    -2.01828854     1.61918264
C      0.16012715    -2.32591484     3.10252699
O     -0.40317898    -2.76263471     0.81560797
H      0.84181755     1.96218987     0.54598451
H     -0.15675384     1.92847615    -0.92101837
H     -0.91685554     1.86483926     0.67608136
H     -0.86134476    -0.49631826    -0.28491319
H      1.28363419    -1.60898938    -0.80122393
H      2.20447416    -0.07273958    -0.36733917
H      2.25918541    -0.23465634     2.28229422
H     -0.25353178    -1.49331293     3.67914181
H     -0.39677355    -3.24328225     3.29503581
H      1.19585609    -2.44862800     3.43975383
      17
Molecule       7608 -1636.65262681   CC1CC1(O)C(N)=O
C      0.05702850     1.52550483     0.02572092
C      0.07810736     0.01442029     0.02333652
C      1.35263574    -0.74431291    -0.22003107
C      0.73991638    -0.74341057     1.16227676
O      1.44761858    -0.03286001     2.14868685
C      0.08385002    -2.02523341     1.60905171
N      0.30362318    -2.33562403     2.91939044
O     -0.59466076    -2.70221731     0.85646652
H      0.96643047     1.93568328     0.47420346
H     -0.01550381     1.91102697    -0.99640928
H     -0.80319747     1.91370676     0.58350740
H     -0.81925428    -0.47504672    -0.34247501
H      1.30322389    -1.67187672    -0.77736243
H      2.27017762    -0.17380677    -0.31676917
H      0.82010187     0.52836045     2.61891134
H      1.03883859    -1.85462290     3.41085090
H      0.01772162    -3.24917925     3.23198032
      19
Molecule       7609 -1804.36457255   CC1NC1(C)C(C)=O
C     -0.20309305     1.59591257     0.34277747
C     -0.14533410     0.08975396     0.26964150
N      0.99440588    -0.53012268    -0.39534518
C      0.83562351    -0.75538968     1.05225872
C      1.88666845    -0.14806822     1.95769806
C      0.26791642    -2.10692939     1.41766981
C      0.33247071    -2.54767868     2.86575812
O     -0.23707950    -2.80956579     0.56411657
H      0.79032643     2.03611465     0.44569462
H     -0.64654328     1.99346589    -0.57664563
H     -0.82402527     1.92529272     1.18268976
H     -1.10919878    -0.39227005     0.11089512
H      0.67982363    -1.38028230    -0.86487124
H      2.25624608     0.78785980     1.53759277
H      1.49559585     0.05593969     2.95960309
H      2.74716157    -0.81822406     2.06052163
H     -0.12560526    -1.79812663     3.52021196
H     -0.18336427    -3.50181487     2.97606620
H      1.37371203    -2.65520922     3.18821532
      18
Molecule       7610 -1699.42679156   CC1NC1(C)C(N)=O
C     -0.20503678     1.50563518     0.12906921
C     -0.01743108     0.00869810     0.08044766
N      1.26254185    -0.51350966    -0.39292170
C      0.88549517    -0.75550180     1.01180030
C      1.72876332    -0.07134479     2.06803087
C      0.40091087    -2.16647037     1.27311468
N      0.44880552    -2.59858308     2.56328640
O     -0.00457114    -2.87732583     0.36636987
H      0.71942001     2.02301334     0.39283215
H     -0.51948096     1.87249607    -0.85395054
H     -0.98086817     1.78122091     0.85164952
H     -0.89814339    -0.55159745    -0.22844620
H      1.09104811    -1.38268143    -0.89957170
H      2.13820403     0.86142308     1.67926732
H      1.14656532     0.16896849     2.96619686
H      2.57550092    -0.70087646     2.36255946
H      0.73060505    -2.00829912     3.32450653
H      0.09108166    -3.51764782     2.76489222
      18
Molecule       7611 -1740.09944530   CC1OC1(C)C(C)=O
C      0.22096614     1.22681630    -0.37094480
C      0.43332994    -0.18472266     0.11248984
O      1.74425541    -0.56925862     0.51886569
C      0.71299468    -0.56289937     1.52324855
C      0.82838191     0.44493857     2.64217478
C      0.24991360    -1.94056490     1.96531863
C      0.75642615    -3.13523268     1.18331100
O     -0.47720335    -2.05296286     2.92726680
H      0.75879422     1.95530433     0.23700446
H      0.57587741     1.31976035    -1.40274916
H     -0.84559307     1.47470331    -0.36051896
H     -0.06823256    -0.93608315    -0.50196988
H      1.07405716     1.43968394     2.27057630
H     -0.11106817     0.48151991     3.19759110
H      1.61354555     0.13814489     3.34045666
H      0.56450833    -3.03461980     0.11123319
H      1.84372821    -3.20610706     1.29279359
H      0.28187863    -4.03897586     1.56652656
      17
Molecule       7612 -1637.45772145   CC1OC1(C)C(N)=O
C      0.13114678     1.29695948    -0.35848843
C      0.27825370    -0.14092285     0.06304720
O      1.60464487    -0.62909674     0.31355158
C      0.67810107    -0.59392054     1.41694299
C      0.97970604     0.33983032     2.56243007
C      0.16603977    -1.95997568     1.85621617
N      0.56397703    -2.98209181     1.05293164
O     -0.55487340    -2.08787667     2.82812694
H      0.78353172     1.96032589     0.21116895
H      0.38533912     1.40120262    -1.41849230
H     -0.90591555     1.62398424    -0.22934006
H     -0.33220015    -0.84107651    -0.51024886
H      1.20233291     1.35058495     2.21985103
H      0.12282703     0.35990330     3.23888745
H      1.84229232    -0.02796009     3.12735984
H      1.28771655    -2.81540558     0.37291037
H      0.32174904    -3.92185373     1.31861462
      19
Molecule       7613 -1794.93749780   CN1CC1(C)C(C)=O
C     -0.22429719     1.63692313     0.29742885
N     -0.22728340     0.19235366     0.47991841
C      0.81483893    -0.58692495    -0.14905913
C      0.77628542    -0.44054214     1.35285553
C      1.87320565     0.34788509     2.04218882
C      0.24789811    -1.60107016     2.17302726
C     -1.07628429    -2.21950665     1.77148606
O      0.87655227    -2.00326275     3.12852335
H      0.77394568     2.07810971     0.16379201
H     -0.81880933     1.87172083    -0.59100190
H     -0.70091667     2.11304703     1.15961719
H      0.50847820    -1.50845781    -0.63819307
H      1.62789567    -0.05967646    -0.64859965
H      2.34863336     1.06596774     1.37201544
H      1.48194841     0.88763102     2.91083127
H      2.63370906    -0.34334683     2.40997045
H     -1.06895986    -2.55090003     0.72874430
H     -1.28279804    -3.06575707     2.42738294
H     -1.87153014    -1.47267973     1.84769981
      18
Molecule       7614 -1692.41813830   CN1CC1(C)C(N)=O
C     -0.24077688     1.57443253     0.26355595
N     -0.17606501     0.12248926     0.36097739
C      0.95377274    -0.56327700    -0.24719014
C      0.81403995    -0.50991158     1.24770516
C      1.80247109     0.28652850     2.07361923
C      0.31094950    -1.76288682     1.95473963
N     -0.90103384    -2.19812847     1.52148001
O      0.97439434    -2.32446730     2.80819603
H      0.74062097     2.06814857     0.23284769
H     -0.78141668     1.83769789    -0.65086034
H     -0.80056420     1.97114891     1.11601200
H      0.72395107    -1.47501143    -0.79197731
H      1.74707827     0.04513914    -0.68051936
H      2.32899703     1.03700896     1.48126988
H      1.30303419     0.78972714     2.90859892
H      2.53190667    -0.40478717     2.49910449
H     -1.44891322    -1.57899927     0.94389991
H     -1.32541455    -2.97722633     1.99537839
      15
Molecule       7615 -1451.08991920   NC(=O)C1(O)CC1O
N     -0.00166899     1.26879658     0.10044270
C      0.04580520    -0.07629467    -0.05763493
O      1.09267457    -0.70647856    -0.19511481
C     -1.28472650    -0.76135327    -0.03621688
O     -2.40448942     0.05673633     0.18324045
C     -1.43809714    -2.01817206    -0.88580829
C     -1.29177001    -2.15291724     0.60156695
O     -0.16989281    -2.69064780     1.19318731
H      0.86524982     1.75896629     0.24879006
H     -0.87075090     1.68922783     0.38597886
H     -2.76400055     0.30467081    -0.67658305
H     -2.41812315    -2.18297307    -1.32218194
H     -0.58732755    -2.28351547    -1.50386249
H     -2.19279435    -2.36977800     1.16629226
H      0.59855408    -2.27298342     0.76286625
      15
Molecule       7619 -1502.51620271   CC(=O)C1CC(=N)O1
C      0.31065650     0.26476429     0.96937888
C     -0.37719064     0.70441348    -0.30193945
O     -0.19627597     1.77751818    -0.82746709
C     -1.33147095    -0.28101995    -0.96619738
C     -0.69124727    -1.28135076    -1.96477895
C     -1.19957028    -2.32540942    -0.99316256
N     -1.17330245    -3.57484874    -0.94352848
O     -1.74264523    -1.39803081    -0.11732128
H      0.99799953     1.04368162     1.29991795
H     -0.43517532     0.06035920     1.74455150
H      0.85299338    -0.67439528     0.81250232
H     -2.19874110     0.25986240    -1.35076905
H     -1.14142266    -1.31046012    -2.95721331
H      0.39493482    -1.23111440    -2.06005561
H     -1.64116855    -3.92956833    -0.10797360
      16
Molecule       7620 -1624.07231697   CC(=O)C1CC(=O)C1
C      0.13321174     1.60633531    -0.25269368
C     -0.07245847     0.14448063     0.08976561
O     -0.27217291    -0.23144762     1.22298260
C      0.02407683    -0.84188315    -1.06218150
C      1.43443400    -1.53438523    -1.19484159
C      0.68444832    -2.87707334    -1.27145104
O      0.99915317    -3.97015978    -1.63781326
C     -0.63219706    -2.23336666    -0.83063073
H      1.05472638     1.74140962    -0.83008634
H     -0.69021297     1.95472401    -0.88758501
H      0.16987151     2.20562197     0.65748867
H     -0.27006752    -0.37691640    -2.00553073
H      2.05981001    -1.27238509    -2.05090527
H      2.02666581    -1.45783213    -0.27678473
H     -0.81538667    -2.38828349     0.23868335
H     -1.52828153    -2.49283992    -1.39797472
      15
Molecule       7621 -1517.33797637   CC(=O)C1CC(=O)N1
C     -0.00324399     1.51505662    -0.02099647
C      0.06960709     0.00149133    -0.05042596
O      1.11290912    -0.60632449    -0.10308823
C     -1.26458749    -0.73378113     0.00894635
C     -2.01552153    -0.86468617    -1.36015074
C     -1.71438260    -2.37943540    -1.22409698
O     -1.86752345    -3.34953442    -1.90974680
N     -1.16486794    -2.19047842     0.02979368
H      0.98389012     1.93723644    -0.21096182
H     -0.72185158     1.89101269    -0.75694685
H     -0.35395139     1.84694985     0.96348710
H     -1.88129877    -0.31851476     0.81539237
H     -3.07135959    -0.59163070    -1.35106388
H     -1.51792694    -0.39979054    -2.21357377
H     -0.46512770    -2.74969537     0.49771765
      14
Molecule       7622 -1453.33326555   CC(=O)C1CC(=O)O1
C     -1.15878937     0.55485558     0.09361518
C      0.34245575     0.47346976    -0.04200583
O      1.11926636     1.02867939     0.69821750
C      0.88713891    -0.34026522    -1.21450686
C      2.05302827    -1.29749727    -0.92716543
C      1.05136925    -2.37550649    -1.34294280
O      1.01374177    -3.55352943    -1.47052185
O      0.03224779    -1.47355537    -1.58657204
H     -1.60597639     0.91495360    -0.83987710
H     -1.57035513    -0.44505982     0.26385350
H     -1.41948692     1.21884626     0.91798506
H      1.02476985     0.32173449    -2.07647612
H      2.92322701    -1.21899845    -1.57959080
H      2.37531902    -1.33878819     0.11385417
      15
Molecule       7623 -1510.62613509   CC(=O)N1CC(=O)C1
C     -0.16862640     1.47763641    -0.01994269
C     -0.13638663    -0.04075793     0.01072691
O     -0.17242218    -0.69727383     1.03472683
N     -0.07772137    -0.64740944    -1.21274625
C      0.31011712    -0.16790843    -2.54739470
C      0.57348475    -1.65354974    -2.89707489
O      0.91870580    -2.22949404    -3.88005803
C      0.20009794    -2.06751586    -1.46020750
H      0.79713517     1.87751568    -0.34909962
H     -0.93170054     1.84961878    -0.71035491
H     -0.37498609     1.84022789     0.98648991
H     -0.48868800     0.30886526    -3.12751422
H      1.20560054     0.46569818    -2.57874779
H      1.02418611    -2.47694216    -0.86386021
H     -0.66561008    -2.73300259    -1.37231031
      14
Molecule       7624 -1399.69438365   NC(=O)C1CC(=N)O1
N      0.49112111    -0.08988180     0.84142038
C     -0.21022277     0.58233242    -0.10309219
O      0.02600607     1.71251432    -0.48181049
C     -1.36393055    -0.19937787    -0.71737115
C     -1.12314415    -0.77633115    -2.13084559
C     -1.32076323    -2.11313743    -1.44921177
N     -1.32492546    -3.30799582    -1.81741195
O     -1.52546384    -1.55883021    -0.18930104
H      1.25379455     0.37456098     1.30568421
H      0.20602116    -1.01086844     1.12818922
H     -2.28610901     0.37311803    -0.59897181
H     -1.87437940    -0.52822026    -2.88094440
H     -0.12706969    -0.60836103    -2.54227932
H     -1.51215555    -3.94344118    -1.04023977
      15
Molecule       7625 -1519.44891822   NC(=O)C1CC(=O)C1
N     -0.23018766     1.34542561     0.64043146
C      0.00945586     0.25931404    -0.14536244
O      1.09488587     0.04387967    -0.65394324
C     -1.16568817    -0.67964585    -0.35363033
C     -1.45815105    -1.03573159    -1.84936433
C     -1.49326583    -2.51115551    -1.42881731
O     -1.94213078    -3.50418564    -1.91950895
C     -0.85344878    -2.18718911    -0.07219438
H      0.52150288     1.99609870     0.80109785
H     -1.12654115     1.52658918     1.05530877
H     -2.06642706    -0.34794352     0.16794350
H     -2.35065358    -0.62372374    -2.32446273
H     -0.57787494    -0.83072003    -2.46785721
H      0.22705806    -2.36351653    -0.10223822
H     -1.28244644    -2.65762424     0.81475431
      14
Molecule       7626 -1412.11154102   NC(=O)C1CC(=O)N1
N     -0.01456405     1.33604344    -0.01473187
C      0.07005141    -0.02359624     0.00494034
O      1.12313328    -0.62826526     0.02384770
C     -1.27986577    -0.74145557     0.03024748
C     -2.03002766    -0.84573646    -1.33822071
C     -1.70472110    -2.35886405    -1.24420416
O     -1.83853371    -3.31226570    -1.95649728
N     -1.16449378    -2.19653461     0.01945829
H      0.83734257     1.86869235    -0.08124778
H     -0.89198606     1.81795749    -0.10607554
H     -1.89070720    -0.35531408     0.85488852
H     -3.09151884    -0.59405174    -1.32193827
H     -1.54092094    -0.34667552    -2.17677201
H     -0.42975230    -2.73781778     0.45486914
      13
Molecule       7627 -1350.76747035   NC(=O)C1CC(=O)O1
N      0.46538068    -0.05815206     0.84960081
C     -0.18279175     0.58088616    -0.15376213
O      0.13303236     1.65611866    -0.62269753
C     -1.38429642    -0.16678548    -0.71846472
C     -1.16957501    -0.87543288    -2.07051180
C     -1.45453460    -2.14321685    -1.26758826
O     -1.52678230    -3.31264865    -1.44518644
O     -1.64515426    -1.46277764    -0.07727618
H      1.24971779     0.39638988     1.28731289
H      0.10860697    -0.92128003     1.22374403
H     -2.26636628     0.47295829    -0.66225645
H     -1.90332822    -0.66207616    -2.84850330
H     -0.16355435    -0.81480571    -2.48771457
      14
Molecule       7628 -1400.63878540   NC(=O)N1CC(=O)C1
N     -0.08303039     1.33058105     0.05741902
C     -0.01495861    -0.05217726     0.08928355
O      1.01823950    -0.67784517    -0.04952287
N     -1.23843544    -0.67256000     0.27074022
C     -2.54228754    -0.22089635    -0.26371844
C     -2.83916287    -1.70734602    -0.56521990
O     -3.78297423    -2.30208082    -0.98244943
C     -1.42851046    -2.09078905    -0.08711621
H      0.81969663     1.77275702     0.14023209
H     -0.82179507     1.78236376     0.57419618
H     -3.21221229     0.24706909     0.46666995
H     -2.47358700     0.41462610    -1.15541030
H     -0.75092062    -2.43957155    -0.87510353
H     -1.38795104    -2.79027625     0.75399639
      19
Molecule       7630 -1806.17242733   CC(C)C1CC(=N)O1
C     -0.17075194     1.63290056     0.01227358
C      0.06111574     0.11684114    -0.08422091
C      1.18481288    -0.32679726     0.86246148
C     -1.25402817    -0.62200446     0.14553425
C     -1.29246736    -2.16397096     0.24156505
C     -1.78071160    -1.91057176     1.65132437
N     -2.13622256    -2.63659499     2.60951030
O     -1.72047651    -0.53597719     1.54282044
H      0.75352630     2.18314152    -0.18764335
H     -0.92539790     1.96927363    -0.70644370
H     -0.51659896     1.90500064     1.01483721
H      0.35701739    -0.12195694    -1.11661846
H      0.91068175    -0.13518117     1.90387954
H      1.41976798    -1.39068678     0.76427167
H      2.10083484     0.23113198     0.64694272
H     -2.03160108    -0.21144436    -0.50735761
H     -2.01386549    -2.66252224    -0.40763238
H     -0.33252408    -2.67747776     0.17603349
H     -2.41516647    -2.07348650     3.41498860
      20
Molecule       7631 -1924.69767086   CC(C)C1CC(=O)C1
C     -0.20981197     1.45982680     0.03933232
C      0.03588257    -0.05389759    -0.02302490
C      0.73854249    -0.44310707    -1.33084810
C      0.82744340    -0.53549957     1.19370428
C      0.15289604    -0.41490428     2.59962340
C      0.57952604    -1.86558451     2.86936538
O      0.65186089    -2.53949968     3.85538117
C      0.98165230    -2.07786815     1.40223362
H      0.73867665     2.00969097     0.01620417
H     -0.80869341     1.79691580    -0.81288444
H     -0.73857239     1.74642020     0.95390563
H     -0.94235718    -0.55860889     0.00085171
H      1.72117196     0.03825132    -1.40330236
H      0.89161744    -1.52466125    -1.40139020
H      0.15202931    -0.13083474    -2.20093411
H      1.81110497    -0.05220694     1.20332533
H      0.52316356     0.33760434     3.30009748
H     -0.93892201    -0.32758062     2.54147211
H      0.22242628    -2.65792554     0.86354655
H      1.95686512    -2.53924222     1.22866891
      19
Molecule       7632 -1819.21521164   CC(C)C1CC(=O)N1
C     -0.02954318     1.57011298     0.07455094
C      0.06140961     0.03712072     0.02094069
C      0.97355401    -0.49259692     1.13479864
C     -1.34692714    -0.57382430     0.03048688
C     -1.52153008    -2.12289296     0.07723905
C     -2.32073301    -1.88547702     1.38127270
O     -2.94317043    -2.56134592     2.15468769
N     -2.07084993    -0.53345238     1.31525896
H      0.96149338     2.02634894    -0.00975885
H     -0.65165520     1.96583547    -0.73540485
H     -0.46287470     1.90388582     1.02513850
H      0.50014331    -0.24022541    -0.94838254
H      0.55552765    -0.27314464     2.12205515
H      1.12484048    -1.57383100     1.06918834
H      1.95887298    -0.02045524     1.07435494
H     -1.93106369    -0.12372477    -0.78268954
H     -2.11877436    -2.54781078    -0.73142758
H     -0.60886590    -2.70655390     0.20153978
H     -2.48548023     0.23049299     1.82899588
      18
Molecule       7633 -1757.49651782   CC(C)C1CC(=O)O1
C      0.02741301     1.62312739    -0.09603383
C      0.02655965     0.09785697     0.09146213
C     -1.36272108    -0.40124515     0.51225635
C      0.56021270    -0.57727783    -1.16866735
C      0.53824406    -2.11150128    -1.31423993
C     -0.41210028    -1.82753346    -2.47736176
O     -1.01618205    -2.44089921    -3.29625418
O     -0.37162782    -0.46621735    -2.31135094
H      1.02755841     1.99649402    -0.33971337
H     -0.64637704     1.91040724    -0.90965946
H     -0.30744894     2.12760750     0.81512211
H      0.74493419    -0.15236196     0.88602097
H     -2.10092024    -0.19799954    -0.26888117
H     -1.37745149    -1.47474622     0.72301572
H     -1.68597439     0.11259012     1.42219359
H      1.51556294    -0.12997712    -1.45981345
H      1.47806527    -2.57960173    -1.61143834
H      0.09204116    -2.67782674    -0.49612116
      19
Molecule       7634 -1796.08333009   CC(C)N1CC(=O)C1
C      0.23637684     1.50510271    -0.28922754
C      0.02493781     0.01214781    -0.02512820
C      0.72595522    -0.42274995     1.26437185
N     -1.40249009    -0.27558627     0.06763856
C     -1.82275442    -1.69319781     0.18815704
C     -2.91577129    -1.39660844    -0.84659877
O     -3.88778545    -1.96330411    -1.24352239
C     -2.24000143    -0.05012819    -1.13590262
H      1.30381164     1.73062222    -0.37036937
H     -0.24223548     1.82280888    -1.22050740
H     -0.18379848     2.09872898     0.52898874
H      0.47165086    -0.55498667    -0.86965667
H      0.31793195     0.12310325     2.12109759
H      0.59989072    -1.49336782     1.45191612
H      1.79927042    -0.22039462     1.20187194
H     -1.09455132    -2.42208409    -0.20766337
H     -2.14111826    -2.01519960     1.18467420
H     -2.86780200     0.84638799    -1.12132155
H     -1.68807052    -0.08486537    -2.09109589
      17
Molecule       7635 -1622.15778558   CC(O)C1CC(=N)O1
C     -0.10729883     1.64482459    -0.03297635
C      0.01932035     0.12313625    -0.12946429
O      1.04513784    -0.37485501     0.71542047
C     -1.30448062    -0.57477377     0.16284603
C     -1.29677868    -2.10710413     0.34005699
C     -1.70847132    -1.79355590     1.76084847
N     -2.00159212    -2.46892955     2.77374112
O     -1.67028914    -0.41852878     1.58300585
H      0.86541408     2.11104429    -0.20675997
H     -0.81731410     2.03195688    -0.77119075
H     -0.46202664     1.93602298     0.96159560
H      0.32080757    -0.15716802    -1.14701397
H      0.78540440    -0.16821688     1.62147971
H     -2.10810379    -0.18478191    -0.46918600
H     -2.02717824    -2.67081959    -0.24108732
H     -0.30951511    -2.56306211     0.25898032
H     -2.24251065    -1.86930088     3.56477389
      18
Molecule       7636 -1738.74214232   CC(O)C1CC(=O)C1
C      0.08866206     1.49264887    -0.09698801
C     -0.02419828    -0.02650703     0.03429761
O      0.73431400    -0.51221344     1.13861462
C     -1.47166648    -0.50518125     0.11413099
C     -2.32349882    -0.43187770    -1.19478669
C     -2.68411352    -1.91282589    -0.97851257
O     -3.48849352    -2.64646362    -1.47390084
C     -1.68227404    -2.05010079     0.17657142
H      1.13892064     1.79157698    -0.14766228
H     -0.42050406     1.85680316    -0.99493093
H     -0.36781752     1.98988196     0.76837601
H      0.44548071    -0.49728546    -0.84022042
H      0.40126819    -0.08343508     1.93502079
H     -1.97778313     0.00101214     0.94443794
H     -3.16575179     0.26364249    -1.22692965
H     -1.72112384    -0.28704684    -2.09952648
H     -0.78878698    -2.61695211    -0.10730525
H     -2.07836206    -2.48101110     1.09937029
      17
Molecule       7637 -1635.38254764   CC(O)C1CC(=O)N1
C     -0.01359598     1.59256176     0.04465043
C      0.03110018     0.06346006    -0.01096050
O      0.84842379    -0.47046246     1.01787674
C     -1.37013368    -0.55386370     0.02761232
C     -1.46524090    -2.10002456     0.18073416
C     -2.26848565    -1.81337390     1.46802073
O     -2.89361728    -2.45171513     2.26729476
N     -2.03036627    -0.45086038     1.34838245
H      1.00132695     1.99709259     0.03221922
H     -0.56548808     2.00776244    -0.80545829
H     -0.50097346     1.93296593     0.96622329
H      0.50499726    -0.24928963    -0.94989467
H      0.36234303    -0.35676729     1.84462543
H     -1.98368460    -0.16062967    -0.79116648
H     -2.03406102    -2.62358910    -0.58870071
H     -0.50736086    -2.59228157     0.35173324
H     -2.56565389     0.30865854     1.74722265
      16
Molecule       7638 -1573.54211698   CC(O)C1CC(=O)O1
C     -0.09470106     1.63176729    -0.00550723
C      0.02463448     0.11015513    -0.09762899
O      0.99432890    -0.40270924     0.80301909
C     -1.32005090    -0.57880912     0.11619035
C     -1.32348998    -2.10697708     0.29451888
C     -1.78366839    -1.78249545     1.71327502
O     -2.08330136    -2.35925353     2.70626669
O     -1.76322353    -0.41754369     1.51508619
H      0.88984221     2.09007430    -0.12526985
H     -0.75940232     2.02483781    -0.78161238
H     -0.50254144     1.92532342     0.96778668
H      0.38151483    -0.17109364    -1.09675115
H      0.72248645    -0.14228326     1.69148119
H     -2.08624143    -0.18605200    -0.55779032
H     -2.04597712    -2.67001846    -0.29748947
H     -0.34094866    -2.57796176     0.25388891
      24
Molecule       7639 -2225.10151390   CC(C)C1CC(C)C1
C      0.03425140     1.51306273    -0.10592992
C      0.06823787    -0.00919484     0.08762024
C      0.76304097    -0.38404181     1.40391098
C     -1.33526839    -0.60733859     0.01352818
C     -2.12567036    -0.53167665    -1.32430545
C     -2.66158929    -1.96551464    -1.05277776
C     -2.79290464    -2.93953053    -2.21324479
C     -1.50269715    -2.15329813    -0.03368987
H      1.04402148     1.93703776    -0.09956719
H     -0.43780125     1.78631255    -1.05514868
H     -0.53279468     1.99631399     0.69908077
H      0.65250839    -0.44225673    -0.73853776
H      0.22208613     0.03142522     2.26290449
H      0.81295261    -1.46964220     1.53618305
H      1.78620346     0.00507391     1.43795392
H     -1.94587799    -0.19413195     0.82745960
H     -2.85447487     0.27303198    -1.45216859
H     -1.44445007    -0.52213207    -2.18405073
H     -3.61409894    -1.90239868    -0.51370645
H     -1.85030928    -3.01846491    -2.76727768
H     -3.05829915    -3.94389903    -1.86373083
H     -3.56748868    -2.61802295    -2.91893893
H     -0.63506200    -2.62897055    -0.50724972
H     -1.71965888    -2.68093339     0.89882804
      22
Molecule       7640 -2040.13745032   CC(C)C1CC(C)O1
C     -0.13157048     1.51736434    -0.09989489
C     -0.07720045    -0.01640094    -0.01257774
C     -1.49132536    -0.60990350     0.01390027
C      0.78518190    -0.56053340    -1.15189566
C      0.94658064    -2.07709328    -1.39444894
C      0.51988052    -1.74452307    -2.84106087
C     -0.64395329    -2.48939161    -3.46069997
O      0.18055609    -0.38789378    -2.45967462
H      0.87128749     1.95536095    -0.05609003
H     -0.59250194     1.82939138    -1.04272983
H     -0.71969543     1.93877235     0.72134511
H      0.43953238    -0.29220677     0.91896122
H     -2.00547768    -0.40799581    -0.93010219
H     -1.48405421    -1.69273948     0.17230369
H     -2.07764254    -0.16556332     0.82416991
H      1.76142069    -0.05148469    -1.12365886
H      1.94700617    -2.48950161    -1.25461129
H      0.22258659    -2.69841487    -0.86291148
H      1.37245318    -1.73529681    -3.53654703
H     -1.49063776    -2.53613038    -2.76927505
H     -0.97473834    -1.98844809    -4.37622683
H     -0.34710636    -3.51182965    -3.71981536
      22
Molecule       7641 -2038.56742163   CC(C)C1CC(O)C1
C      0.10672110     1.47460714     0.11783217
C     -0.06284073    -0.04661539     0.00440324
C     -1.54681886    -0.43665297    -0.03025954
C      0.68140662    -0.59513721    -1.21190420
C      2.23498737    -0.49870427    -1.25464074
C      2.26498281    -1.89374746    -1.90566346
O      3.31210747    -2.71883691    -1.44828724
C      0.82283218    -2.13647042    -1.38219599
H      1.16273839     1.75776121     0.17217001
H     -0.33038523     1.98223992    -0.75070569
H     -0.39075984     1.86309243     1.01272369
H      0.38765510    -0.50536759     0.89724231
H     -2.04529770     0.00015784    -0.90424760
H     -1.67539109    -1.52258556    -0.08212452
H     -2.07143378    -0.07943574     0.86215994
H      0.25406749    -0.15627165    -2.12284627
H      2.70057883     0.33065569    -1.79130838
H      2.66075474    -0.55890607    -0.24737550
H      2.27262829    -1.81542357    -3.00283913
H      3.24841266    -3.56625313    -1.90026253
H      0.86438543    -2.63726474    -0.40882286
H      0.11468437    -2.66095204    -2.02897579
      22
Molecule       7642 -2039.06942921   CC(O)C1CC(C)C1
C      0.03420191     1.56214433    -0.02232595
C      0.02814006     0.03919419     0.11970309
O      0.68384894    -0.37388123     1.31865723
C     -1.37197903    -0.55441589     0.02999465
C     -2.11985944    -0.53040687    -1.33375093
C     -2.63702609    -1.96746753    -1.03743048
C     -2.70014176    -2.97785022    -2.17209084
C     -1.51687943    -2.09996906     0.03335967
H      1.05456165     1.94777127     0.05289142
H     -0.38664464     1.87385767    -0.98386834
H     -0.56634174     2.02710563     0.77006780
H      0.63955682    -0.39610260    -0.68197285
H      0.18388249    -0.01439238     2.06005781
H     -2.00037465    -0.10831477     0.81358220
H     -2.85796684     0.25742577    -1.50452851
H     -1.41235631    -0.52995348    -2.17184084
H     -3.61296400    -1.90744435    -0.54161531
H     -1.73373969    -3.05339577    -2.68386060
H     -2.95892305    -3.97644816    -1.80201231
H     -3.45133444    -2.69495285    -2.91839609
H     -0.62113624    -2.57731138    -0.37966433
H     -1.76342856    -2.59212230     0.97691446
      20
Molecule       7643 -1857.48073906   CC(O)C1CC(C)O1
C      0.02615999     1.51374793     0.11822791
C     -0.00465545    -0.01680101     0.13949455
O      0.48737282    -0.52687530     1.37079174
C     -1.41079883    -0.55565883    -0.12015820
C     -1.63476470    -2.07839999    -0.05184926
C     -2.65336991    -1.74547269     1.05951971
C     -2.48577626    -2.38669335     2.42071134
O     -2.25459372    -0.34469647     1.04528325
H      1.02493551     1.87200553     0.37971397
H     -0.23696133     1.90183124    -0.87164612
H     -0.68889944     1.91847910     0.84262073
H      0.66243441    -0.41155261    -0.63782013
H     -0.20476822    -0.32972064     2.01629603
H     -1.84512316    -0.07871052    -1.00949983
H     -2.02734795    -2.55569446    -0.95037581
H     -0.75993545    -2.62090058     0.31134145
H     -3.69600985    -1.83124721     0.72370847
H     -1.44050620    -2.34343850     2.74153171
H     -3.10365306    -1.87568797     3.16612887
H     -2.79362429    -3.43750040     2.38560248
      20
Molecule       7644 -1852.89615488   CC(O)C1CC(O)C1
C     -0.20302083     1.47467092    -0.04974050
C      0.01740745    -0.03866444    -0.06221077
O      0.70077155    -0.45559637    -1.24306574
C      0.73058528    -0.53947260     1.18828724
C     -0.02664773    -0.52411032     2.54818484
C      0.63983916    -1.88912815     2.87035512
O     -0.06383298    -2.87045006     3.58711563
C      0.92259096    -2.07181886     1.35678009
H      0.75606859     2.00479001     0.01106562
H     -0.71074371     1.79253287    -0.96434814
H     -0.80707651     1.78239111     0.80989883
H     -0.95729202    -0.54063700    -0.12719247
H      1.56192000    -0.02283284    -1.24899361
H      1.69314074    -0.01945363     1.28509428
H      0.13358413     0.30883428     3.23635479
H     -1.10588779    -0.65031433     2.39400289
H      1.57188501    -1.73896844     3.42390729
H     -0.87966273    -3.05727536     3.11063253
H      0.10522131    -2.61735996     0.86949502
H      1.86914176    -2.52367270     1.05417973
      18
Molecule       7645 -1740.00218133   CC(=O)C1CC(O)C1
C      0.34567827     1.16028768     0.03716386
C     -0.04877667    -0.28139141    -0.19068260
O      0.77330340    -1.11444401    -0.52734530
C     -1.50529644    -0.64773100     0.01626757
C     -2.09575530    -1.47685764    -1.17577314
C     -1.88444084    -2.78988792    -0.36193352
O     -0.76979161    -3.54880703    -0.73976489
C     -1.68740934    -1.91842639     0.91587374
H      1.41247344     1.29762322    -0.14194407
H     -0.23261753     1.81448551    -0.62595092
H      0.09685484     1.45746903     1.06278022
H     -2.08251625     0.22955554     0.31417570
H     -3.14907586    -1.23918205    -1.34370696
H     -1.55662626    -1.42745921    -2.12437118
H     -2.73349934    -3.47766862    -0.34136350
H     -0.01233551    -2.94084566    -0.75945759
H     -0.84037972    -2.20198466     1.54442305
H     -2.58791011    -1.84599528     1.53071283
      17
Molecule       7646 -1626.91367985   CC(=O)N1CC(O)C1
C     -0.03923932     1.50976525     0.27264353
C      0.06132795    -0.00505220     0.18437732
O      1.10790549    -0.61965287     0.29740827
N     -1.11928216    -0.64878063    -0.02437894
C     -2.46420795    -0.22032571    -0.41570399
C     -2.82794380    -1.71198808    -0.62799366
O     -3.28797547    -1.94599896    -1.93419756
C     -1.33568956    -2.06250334    -0.32174325
H      0.93067348     1.90491063     0.57312894
H     -0.31205903     1.93564306    -0.69938681
H     -0.80231285     1.82080998     0.99315731
H     -3.02433691     0.31258581     0.35985359
H     -2.50589205     0.34703039    -1.35295249
H     -3.52433449    -2.10048870     0.12467450
H     -3.45447901    -2.88869860    -2.03578229
H     -0.78335901    -2.41460162    -1.20032633
H     -1.14686387    -2.73460648     0.52117471
      20
Molecule       7647 -1924.09400675   CC1CC(C1)C(C)=O
C     -0.77619719     1.05749398    -0.03500888
C      0.26497541    -0.03795620     0.12594170
C      1.45398050    -0.09796416    -0.87463870
C      2.41693513    -0.39551628     0.30255025
C      1.28996042     0.08292679     1.28859051
C      2.72945129    -1.86705877     0.50387350
C      3.83906056    -2.17945392     1.49340828
O      2.11772618    -2.74364198    -0.06624902
H     -0.30453730     2.04640364    -0.07948893
H     -1.35399559     0.92274376    -0.95623992
H     -1.48352253     1.06332822     0.80218985
H     -0.22074445    -1.01744340     0.16608679
H      1.40654204    -0.86314401    -1.65083064
H      1.65987263     0.87616234    -1.32836889
H      3.34159629     0.18653657     0.35184307
H      1.44912958     1.12166020     1.59322591
H      1.11613951    -0.51938719     2.18498234
H      3.70815095    -1.61270941     2.42152134
H      3.86437557    -3.24887667     1.70605460
H      4.80249655    -1.87258338     1.06882347
      19
Molecule       7648 -1818.87008144   CC1CC(C1)C(N)=O
C     -0.70659556     1.14139614    -0.24560097
C      0.24028676    -0.00794623     0.05773369
C      1.57178980    -0.10960490    -0.73810073
C      2.31982490    -0.47364715     0.57973633
C      1.07024035     0.03962129     1.37113204
C      2.52463134    -1.96892809     0.74622283
N      3.70660273    -2.33430440     1.32452795
O      1.69222748    -2.79153062     0.40577031
H     -0.18828534     2.10636738    -0.18951432
H     -1.13224785     1.05059908    -1.25143885
H     -1.54053470     1.16981706     0.46507392
H     -0.28348268    -0.96486033    -0.00274271
H      1.61574718    -0.85143139    -1.53725520
H      1.89809800     0.86108160    -1.12406098
H      3.24808944     0.07292930     0.76747263
H      1.22371224     1.06390311     1.72504109
H      0.72781860    -0.57585682     2.20618942
H      4.38972549    -1.66423998     1.62821928
H      3.87193470    -3.31240221     1.49751387
      18
Molecule       7650 -1737.90692722   CC1CC(O1)C(C)=O
C     -0.20736341     1.52347779     0.34608373
C      0.51379723     0.19231122     0.35092899
C      0.34353823    -0.73550247    -0.87479606
C      1.86514252    -0.57447399    -1.03243977
O      1.93958745     0.33847676     0.08378449
C      2.70859780    -1.83653503    -0.85175328
C      3.98951859    -1.67871876    -0.06362468
O      2.35171902    -2.88173570    -1.34528594
H     -0.07526769     2.03425891    -0.61289278
H     -1.27922861     1.37589700     0.51849747
H      0.17992765     2.17240940     1.13773563
H      0.36378284    -0.31766624     1.31209462
H      0.01437309    -1.75598039    -0.67970208
H     -0.25082074    -0.30924060    -1.68453650
H      2.19726535    -0.09325270    -1.96521553
H      3.76034372    -1.31449948     0.94196508
H      4.52012844    -2.63025851    -0.02036650
H      4.62462378    -0.91469455    -0.52705156
      17
Molecule       7651 -1635.63919901   CC1CC(O1)C(N)=O
C     -0.17120182     1.52158307     0.33180325
C      0.61147178     0.22646737     0.33789838
C      0.36489775    -0.78873435    -0.80139873
C      1.86724962    -0.60844153    -1.10442380
O      1.99412995     0.41512319    -0.09015736
C      2.73367824    -1.84273804    -0.86099694
N      3.54512305    -1.73704896     0.22017185
O      2.66111773    -2.81174717    -1.59268856
H     -0.16224793     1.97632450    -0.66349797
H     -1.21120982     1.33701653     0.62268177
H      0.25997856     2.23521809     1.04086858
H      0.58961439    -0.22821367     1.33727236
H      0.06224067    -1.79438687    -0.50987092
H     -0.29808763    -0.42366057    -1.58753404
H      2.10741485    -0.22483790    -2.10200111
H      3.56093567    -0.87321642     0.73716861
H      4.18947406    -2.48037798     0.43031934
      19
Molecule       7652 -1814.78311226   CC1CN(C1)C(C)=O
C      0.27154368     1.51551586     0.10701596
C     -0.09092524     0.04608043    -0.04083466
C      0.84260057    -0.81888863    -0.94606151
N      1.10806610    -1.66974960     0.21012119
C      0.29536451    -0.89268565     1.14560175
C      1.97498310    -2.70952758     0.32162868
C      2.06955917    -3.32084959     1.71160394
O      2.61648786    -3.10918889    -0.63578573
H      1.32504271     1.63535397     0.38361511
H      0.10950593     2.05680687    -0.83113972
H     -0.33576518     1.99833072     0.88016761
H     -1.14268910    -0.06049615    -0.31641874
H      0.36358518    -1.33991490    -1.78118794
H      1.73320225    -0.30168060    -1.32213831
H      0.87050834    -0.40320896     1.94284190
H     -0.53054094    -1.45039310     1.60282379
H      1.08730625    -3.64336357     2.07231147
H      2.74012962    -4.17849218     1.66788461
H      2.46104985    -2.59473311     2.43256305
      18
Molecule       7653 -1704.10863970   CC1CN(C1)C(N)=O
C      0.21042564     1.52675363     0.08244312
C     -0.05747830     0.03387272    -0.04274576
C      0.95581542    -0.76956462    -0.91505986
N      1.42828856    -1.43760493     0.30171992
C      0.39795786    -0.83983941     1.16504804
C      1.95015962    -2.70760972     0.32266287
N      1.94263660    -3.30299634     1.57943134
O      2.35629901    -3.26879379    -0.67899640
H      1.25145946     1.71578022     0.36759388
H      0.02543714     2.04026146    -0.86699702
H     -0.43452701     1.98373381     0.84074892
H     -1.09744870    -0.14399518    -0.32463192
H      0.51461367    -1.46259573    -1.63860286
H      1.72153598    -0.17254242    -1.42223741
H      0.79394623    -0.28036605     2.02238586
H     -0.34419197    -1.56213683     1.52535153
H      2.01613816    -2.69756593     2.38329708
H      2.53266519    -4.12013619     1.62285353
      17
Molecule       7654 -1596.62756283   C[NH+]1CC(C1)C([O-])=O
C      0.77781875     1.35969213     0.17010130
N      0.09128600     0.04441090     0.01494882
H     -0.90040361     0.19401230    -0.15541312
C      0.34779777    -0.98833986     1.12429744
C      1.18394693    -1.85476891     0.15717195
C      0.71967033    -0.93284004    -0.99160000
C      2.73527995    -1.68784113     0.43419319
O      3.38621866    -2.72503735     0.52133335
O      3.06888380    -0.47482050     0.52454602
H      1.83194242     1.11493626     0.34893143
H      0.63739465     1.93296306    -0.74903681
H      0.32750757     1.88671205     1.01428532
H      0.90376734    -0.53111169     1.94145221
H     -0.60690625    -1.39484458     1.46374971
H      0.88285918    -2.89721862     0.07691049
H     -0.05856048    -1.31300615    -1.65625232
H      1.51669526    -0.43963350    -1.54603861
      17
Molecule       7655 -1636.28051369   NC(=O)C1CC(O)C1
N      0.36815421     0.96929050     0.13018252
C     -0.10342560    -0.18087312    -0.41543564
O      0.56682774    -0.83098253    -1.21024986
C     -1.49358961    -0.60553319     0.01536446
C     -2.40232457    -0.97804449    -1.20249503
C     -2.08027113    -2.48720693    -0.96946463
O     -1.12389782    -3.02697882    -1.83604015
C     -1.54565368    -2.10853741     0.44702988
H      1.28797660     1.28461933    -0.13299626
H     -0.16699734     1.51578550     0.78058899
H     -1.92185592     0.10609034     0.72558875
H     -3.44883224    -0.72894053    -1.00892468
H     -2.10852251    -0.58406202    -2.17750999
H     -2.93782917    -3.16477964    -0.98847833
H     -0.36214784    -2.42067611    -1.81655505
H     -0.59947559    -2.57537915     0.72807654
H     -2.28122912    -2.26964575     1.23928333
      16
Molecule       7656 -1516.33019616   NC(=O)N1CC(O)C1
N     -0.06717211     1.37242542     0.19534409
C      0.03148065    -0.01206498     0.18688623
O      1.09313475    -0.60669935     0.15924718
N     -1.18232286    -0.66184296     0.18837427
C     -2.46207436    -0.22231499    -0.39504814
C     -2.81083220    -1.70754528    -0.64891545
O     -3.18760909    -1.93606408    -1.98215771
C     -1.34654166    -2.05640985    -0.23812276
H      0.80273000     1.82570863     0.42980541
H     -0.88230560     1.78581085     0.62199284
H     -3.11830201     0.32782675     0.28783268
H     -2.35222118     0.33524406    -1.33223827
H     -3.55435006    -2.09877122     0.05633995
H     -3.35690608    -2.87688981    -2.09553831
H     -0.71490723    -2.32047871    -1.09328687
H     -1.21120371    -2.79286401     0.55939063
      17
Molecule       7657 -1581.06532800   [NH3+]C1CC(C1)C([O-])=O
N     -0.32881064     1.87326898     0.23125657
H      0.10096247     1.22478008    -0.43367468
H      0.35369122     2.60212186     0.45299066
H     -1.13305699     2.31127660    -0.22430778
C     -0.76201888     1.12128405     1.50499539
C     -1.65048954    -0.10860579     1.31604217
C     -0.88636898    -0.68921374     2.55504329
C      0.30015553     0.27283210     2.20471132
C     -1.58731066    -0.25770475     3.90846297
O     -1.77677560    -1.16881364     4.71613665
O     -1.85421741     0.97322568     3.96554172
H     -1.21767306     1.82588829     2.20271518
H     -2.72720696     0.03960508     1.40332025
H     -1.41225565    -0.65413673     0.39160956
H     -0.66968535    -1.75588625     2.53728946
H      1.00327270    -0.18177239     1.49204068
H      0.84171254     0.73745338     3.02918028
      20
Molecule       7658 -1873.81292801   CC1(C)C2CC1C2O
C     -0.12073361     1.54210279     0.07872274
C     -0.02702221     0.01130678    -0.00368005
C     -1.47095114    -0.50125813    -0.19062012
C      1.16329240    -0.58886385    -0.86291318
C      2.12834270    -0.14300199     0.27865729
C      0.90230345    -0.76559031     1.00347010
C      1.06375896    -1.91765448    -0.06245636
O      0.10508546    -2.90736165    -0.33052583
H      0.83473286     2.06639500     0.06166889
H     -0.70983483     1.91746890    -0.76644760
H     -0.64857724     1.84062859     0.99182926
H     -1.76267743    -0.49866327    -1.24926271
H     -1.63857386    -1.49635843     0.22014753
H     -2.16958049     0.16959471     0.32012857
H      1.32196420    -0.47845055    -1.93926853
H      3.06632206    -0.69847622     0.35144919
H      2.30384753     0.92035689     0.40948300
H      0.75995353    -0.87402246     2.08068382
H      2.01264706    -2.45147455     0.04443508
H     -0.55481895    -2.56161969    -0.93444856
      18
Molecule       7659 -1685.01227154   CC1(C)C2OC1C2O
C     -0.11158891     1.50963415     0.04933300
C     -0.04637106    -0.01717782    -0.00170497
C     -1.41190824    -0.58177053    -0.39089909
C      1.27521252    -0.60314010    -0.61162878
O      2.02184852    -0.04819602     0.53889311
C      0.81749900    -0.67654364     1.13383305
C      1.16806814    -1.90425899     0.25877090
O      0.23494493    -2.92944845     0.06368229
H      0.84782119     1.94410317     0.32858793
H     -0.40852297     1.90952301    -0.92697396
H     -0.86921364     1.83289940     0.77242668
H     -1.71826672    -0.16328871    -1.35688814
H     -1.43018253    -1.66591631    -0.46017484
H     -2.16358241    -0.26748126     0.34256002
H      1.70966315    -0.45488739    -1.60268965
H      0.70627446    -0.61259594     2.21795238
H      2.16254985    -2.29163125     0.50150482
H      0.66103933    -3.62669216    -0.44367831
      18
Molecule       7660 -1700.05116348   CC1(O)C2CC1C2O
C     -0.13619745     1.54745642    -0.08333432
C      0.02819455     0.03250781    -0.06816091
O     -1.24802063    -0.53590142    -0.39544373
C      1.29815644    -0.64614708    -0.69671273
C      2.07489393    -0.16440043     0.56181011
C      0.72399381    -0.69823519     1.12050227
C      0.96997019    -1.92532795     0.16205666
O     -0.01688480    -2.83714215    -0.17784740
H     -0.42394548     1.88358631    -1.08822207
H     -0.93680857     1.83664608     0.60419227
H      0.76734987     2.09184931     0.19053555
H     -1.55463691    -0.13044965    -1.21367343
H      1.62893518    -0.60068437    -1.73642873
H      2.95658416    -0.75187483     0.82507482
H      2.27766162     0.89972117     0.65810924
H      0.39422050    -0.71218412     2.16060041
H      1.85658914    -2.50848830     0.42547818
H     -0.80961067    -2.31778703    -0.37593550
      17
Molecule       7661 -1573.40971248   CC1(O)C2NC1C2O
C     -0.08802416     1.54379694    -0.04988858
C     -0.00521134     0.02931561    -0.03146266
O     -1.27719888    -0.53506621    -0.33397884
C      1.26293064    -0.67416765    -0.63402071
N      2.00192496    -0.11574467     0.56587476
C      0.72177974    -0.69153915     1.14074068
C      0.92995163    -1.95133547     0.22009497
O     -0.05658920    -2.87169160    -0.09341042
H      0.87027769     1.98602558     0.21917178
H     -0.36426587     1.89818780    -1.05187236
H     -0.85772886     1.88573053     0.64925132
H     -1.62708092    -0.08525407    -1.11011087
H      1.66853053    -0.59582302    -1.64522448
H      2.77715711    -0.74360076     0.79744190
H      0.49139269    -0.63452520     2.20633397
H      1.82770137    -2.51857040     0.48938911
H     -0.84987464    -2.35842188    -0.30433111
      16
Molecule       7662 -1507.35179068   CC1(O)C2OC1C2O
C     -0.06405446     1.54339040    -0.07370682
C     -0.01913468     0.02833736    -0.07675380
O     -1.23525664    -0.52145475    -0.56857046
C      1.25680156    -0.68401751    -0.61169917
O      1.96994007    -0.18752074     0.58119113
C      0.69388189    -0.69582645     1.12020144
C      0.92060186    -1.96671590     0.22922295
O     -0.06333441    -2.88156727    -0.09351375
H      0.88742410     1.95266352     0.26561289
H     -0.28236427     1.91737355    -1.07883578
H     -0.85386932     1.90337844     0.59824135
H     -1.96910238    -0.07259235    -0.13546081
H      1.75135101    -0.57376840    -1.57786754
H      0.52862080    -0.59885258     2.19482798
H      1.82515030    -2.50368127     0.51840659
H     -0.83964908    -2.37199267    -0.36682657
      22
Molecule       7663 -2060.37463070   CC1C2CC1C2(C)C
C     -0.33758756     1.48239367     0.89774287
C     -0.05586083     0.03780067     0.50197756
C      1.22997189    -0.37639923    -0.29238744
C      2.01977439    -0.15742078     1.03255496
C      0.73592461    -0.94493874     1.43107622
C      0.97412235    -1.86589025     0.16922637
C     -0.20726322    -2.64611686    -0.42693779
C      2.15974927    -2.84202270     0.18710029
H      0.51751835     2.01505225     1.31894858
H     -0.67978245     2.05019727     0.02484047
H     -1.14339353     1.51728677     1.63997770
H     -0.98091938    -0.37430961     0.10087465
H      1.51879337    -0.04373643    -1.29311627
H      2.98184442    -0.65135859     1.14535037
H      2.09487684     0.86748144     1.39218824
H      0.45034636    -1.27329160     2.43415540
H     -1.14074493    -2.09070588    -0.51196700
H      0.05115925    -3.00259292    -1.43081775
H     -0.41192283    -3.53409841     0.18234120
H      1.90610592    -3.72677031     0.78253855
H      2.36987015    -3.19308306    -0.82989240
H      3.08738518    -2.43579635     0.58841263
      20
Molecule       7664 -1879.78807318   CC1C2CC1C2(C)O
C     -0.13022049     1.62040622     0.19649539
C      0.02756232     0.10687561     0.12981600
C      1.14223982    -0.56808290    -0.73672411
C      2.17032786    -0.11887038     0.34694394
C      0.94004430    -0.66861933     1.13841100
C      0.93254452    -1.86331721     0.13614513
C     -0.29190921    -2.75411004    -0.05132394
O      2.06208500    -2.70735618     0.30545295
H      0.80708881     2.16431867     0.32886081
H     -0.59878323     1.99083019    -0.72235872
H     -0.78970441     1.89387802     1.02800949
H     -0.96646111    -0.32576701     0.00113699
H      1.25486862    -0.51568352    -1.82280145
H      3.08725006    -0.69745752     0.41609975
H      2.36675138     0.94894141     0.42500273
H      0.82298365    -0.73311073     2.22247459
H     -1.23382481    -2.21661072    -0.16053927
H     -0.16647371    -3.36950196    -0.95204816
H     -0.37961018    -3.43443938     0.80129046
H      2.06718841    -3.34007784    -0.41978465
      20
Molecule       7665 -1872.73549426   CC1C2OC1C2(C)C
C     -0.20637545     1.54981656     0.78007015
C     -0.12573394     0.06109406     0.49301273
C      1.05166044    -0.47262172    -0.37245038
O      1.97097841    -0.13442628     0.74091500
C      0.81382222    -0.82050352     1.36488811
C      0.89198546    -1.90944970     0.23774841
C     -0.32084273    -2.77529635    -0.10168646
C      2.15628681    -2.76796625     0.23887037
H      0.78275493     1.95612340     0.99691227
H     -0.62605900     2.08699638    -0.07770750
H     -0.86094490     1.74362698     1.63707280
H     -1.11031210    -0.35437214     0.27503075
H      1.36145704    -0.17920744    -1.37820313
H      0.83736720    -0.94575112     2.44995119
H     -1.27150911    -2.24137851    -0.12495797
H     -0.18103711    -3.24397999    -1.08235732
H     -0.41535924    -3.58661994     0.62889056
H      2.06703463    -3.57863935     0.97118230
H      2.30190400    -3.23494983    -0.74203238
H      3.03769104    -2.17460086     0.47870821
      18
Molecule       7666 -1692.57250563   CC1C2OC1C2(C)O
C     -0.11865006     1.54935606     0.76236886
C     -0.11407932     0.05690046     0.48139974
C      1.01748766    -0.52857551    -0.40076785
O      1.97954307    -0.25922672     0.70915672
C      0.77611596    -0.86033616     1.35757483
C      0.80858531    -1.95279584     0.22884489
C     -0.37695683    -2.83657444    -0.10057388
O      1.94143586    -2.76804699     0.23052232
H      0.89136526     1.90751447     0.96859584
H     -0.51784506     2.10305831    -0.09422410
H     -0.75381188     1.77872551     1.62472222
H     -1.11834781    -0.31737917     0.27291032
H      1.33670089    -0.24873428    -1.40657988
H      0.80828682    -0.97503213     2.44278242
H     -1.32569115    -2.30084453    -0.12951055
H     -0.21418836    -3.30992547    -1.07330924
H     -0.44971905    -3.63417239     0.64462348
H      2.67236236    -2.16852160     0.44401536
      19
Molecule       7667 -1740.92211021   CN1C2CC1C2(C)O
C      0.36823472     1.48803348     0.12855282
N      0.24175922     0.03039435     0.04547902
C     -0.96974944    -0.73378572     0.53465514
C     -0.07198112    -1.99511760     0.39726849
C      0.76459042    -0.89711958     1.11802919
C     -0.47926743    -0.63404525     2.03571908
C     -0.66796652     0.63017692     2.86489642
O     -0.75843558    -1.74325202     2.87938576
H      0.99412450     1.83047942     0.96103687
H      0.83701034     1.84784386    -0.79534544
H     -0.60603556     1.98432245     0.20867479
H     -1.96424160    -0.55733389     0.11678683
H     -0.34856969    -2.87318324     0.97236653
H      0.25254851    -2.20192852    -0.62115699
H      1.82051993    -0.92094542     1.39669133
H     -1.69576282     0.65346598     3.25266389
H      0.00593915     0.60434570     3.72748771
H     -0.51059926     1.56105529     2.32957609
H     -1.53879506    -1.53298903     3.40226153
      22
Molecule       7668 -2081.88063522   CC1(C)CC2CCC12
C      0.11291224     1.52791457    -0.07090940
C      0.02585048     0.00625738    -0.00931780
C     -1.42597940    -0.45059633    -0.18522417
C      0.98299216    -0.79530546    -0.95707863
C      1.43233938    -1.69089471     0.23120803
C      2.77771979    -1.28499798     0.87839891
C      2.03533196    -0.22375786     1.74619007
C      0.66353396    -0.73239370     1.21093713
H      1.14342597     1.88667562     0.00655692
H     -0.28992212     1.89822492    -1.02120905
H     -0.46619084     1.99302863     0.73589252
H     -1.82173979    -0.13402188    -1.15732644
H     -1.51085680    -1.54143277    -0.12936188
H     -2.06846540    -0.02647424     0.59538450
H      0.48121765    -1.31278877    -1.77960274
H      1.79652498    -0.19692414    -1.38034838
H      1.21385439    -2.75583523     0.14106578
H      3.21760033    -2.08357060     1.48214572
H      3.54676474    -0.91470486     0.19303434
H      2.16485670    -0.35987144     2.82250100
H      2.27038659     0.81831485     1.51631298
H     -0.03523553    -1.08576599     1.97290775
      20
Molecule       7669 -1895.83223528   CC1(C)CC2COC12
C      0.19191531     1.48867115     0.04904126
C      0.02816331    -0.02457186    -0.00498747
C     -1.43128605    -0.43419620    -0.20972094
C      0.98763948    -0.79798841    -0.98173066
C      1.48701759    -1.68818850     0.18856846
C      2.69850576    -1.11673559     0.93847001
O      1.85752173    -0.23739073     1.72279814
C      0.65628130    -0.82282756     1.17751671
H      1.22037561     1.75895816     0.30042432
H     -0.06247468     1.94090575    -0.91652937
H     -0.46424238     1.93132881     0.80746556
H     -1.80904598    -0.06341929    -1.16912731
H     -1.54815631    -1.52427124    -0.20715555
H     -2.06810387    -0.02837932     0.58454126
H      0.46642781    -1.33847164    -1.77593969
H      1.77011437    -0.18564469    -1.44010040
H      1.40576245    -2.76907214     0.08656087
H      3.22147358    -1.83696622     1.58146487
H      3.43693132    -0.56720051     0.34066780
H     -0.01275066    -1.19388390     1.96115259
      20
Molecule       7670 -1894.23836123   CC1(C)CC2OCC12
C     -0.42494098     1.58400773    -0.00741296
C     -0.05833177     0.10265532     0.01793600
C     -1.28166259    -0.75850606    -0.30318594
C      1.19111009    -0.30240596    -0.84802984
C      1.89725548    -0.82230721     0.41835847
O      2.71461787     0.18638648     1.05438594
C      1.66699492     0.49927519     2.00233816
C      0.67562042    -0.43747623     1.29884113
H      0.44679653     2.22599561     0.14829879
H     -0.85643759     1.85223328    -0.97870172
H     -1.16767727     1.82590856     0.76210944
H     -1.66153579    -0.53772302    -1.30734167
H     -1.04089987    -1.82667803    -0.26608373
H     -2.09216573    -0.57455779     0.41194176
H      0.97354010    -1.07216086    -1.59470094
H      1.72602880     0.52018169    -1.32881560
H      2.38674621    -1.79988952     0.39639845
H      1.93854479     0.17000832     3.01440958
H      1.43454242     1.56990281     2.03299201
H      0.11203201    -1.13281005     1.92142800
      20
Molecule       7671 -1899.85143343   CC1(C)OC2CCC12
C      0.21682936     1.44249134    -0.16029960
C      0.01932724    -0.05254096     0.03515513
C     -1.43695503    -0.45799359    -0.17444764
O      0.87615768    -0.82332275    -0.87110230
C      1.41461609    -1.60159253     0.21248563
C      2.77045300    -1.06499869     0.73005435
C      2.00995666    -0.20735881     1.79079332
C      0.65377217    -0.75402920     1.26908465
H      1.26851863     1.72498349    -0.07660410
H     -0.12810461     1.73504799    -1.15758871
H     -0.35827014     2.01198345     0.57782509
H     -1.75276121    -0.21784634    -1.19460632
H     -1.56639559    -1.53371726    -0.02306481
H     -2.09404296     0.07040833     0.52541815
H      1.30118295    -2.67753487     0.05182557
H      3.41640733    -1.83130173     1.16732269
H      3.33341999    -0.51652547    -0.02827020
H      2.21521202    -0.52134374     2.81684600
H      2.14947841     0.87457149     1.73889994
H     -0.04516739    -1.15496142     2.00325268
      18
Molecule       7672 -1711.92552516   CC1(C)OC2COC12
C      0.23177388     1.44308152    -0.01250363
C      0.01867671    -0.05679084     0.04790423
C     -1.42337767    -0.47337856    -0.20828124
O      0.90635486    -0.76922568    -0.89061653
C      1.44809274    -1.58952588     0.15259398
C      2.69458176    -0.98667180     0.81754252
O      1.87056317    -0.23071207     1.74606462
C      0.66554413    -0.82329579     1.23330944
H      1.25118021     1.69842078     0.28172116
H      0.05342924     1.80184328    -1.03108318
H     -0.46177162     1.95986436     0.65902566
H     -1.72552374    -0.17818609    -1.21767379
H     -1.53916592    -1.55870258    -0.12521592
H     -2.09920632     0.00286875     0.51008667
H      1.41639856    -2.65748593    -0.07007720
H      3.33008713    -1.70359514     1.35274893
H      3.30471797    -0.34750751     0.17112370
H      0.01828594    -1.22491491     2.01581357
      20
Molecule       7673 -1897.29307732   CC1(O)CC2CCC12
C      0.13700098     1.54306362    -0.09067208
C      0.04500706     0.02658939    -0.00845406
O     -1.31629940    -0.39243327    -0.07913236
C      0.95121997    -0.82135266    -0.96436333
C      1.41273300    -1.69391771     0.23597063
C      2.76187837    -1.26774805     0.86638814
C      2.01485010    -0.23047339     1.75969366
C      0.64777079    -0.72528215     1.20859042
H      1.16878530     1.89869362    -0.02025230
H     -0.26197224     1.89472470    -1.05090983
H     -0.44910284     2.00634953     0.70931911
H     -1.66441407    -0.11192536    -0.93323336
H      0.37422402    -1.35174854    -1.72621743
H      1.75807273    -0.26823685    -1.45626517
H      1.20073259    -2.76083219     0.16623879
H      3.23299604    -2.06283990     1.45030530
H      3.50858354    -0.87109091     0.17140543
H      2.13653380    -0.40463713     2.83113118
H      2.24959729     0.81944601     1.56790196
H     -0.09317483    -1.05356368     1.93761897
      18
Molecule       7674 -1710.65168094   CC1(O)CC2COC12
C      0.21045543     1.51545579     0.03169890
C      0.04344160     0.00721454    -0.00527377
O     -1.31992838    -0.37850262    -0.11260829
C      0.96360455    -0.80986879    -0.98441515
C      1.45735878    -1.68786042     0.19725785
C      2.67115056    -1.11561619     0.94477930
O      1.83060027    -0.23900805     1.73541674
C      0.63139653    -0.80990325     1.17796089
H      1.24082818     1.78571956     0.27365447
H     -0.04368260     1.95591435    -0.94066544
H     -0.44940719     1.94955357     0.78906483
H     -1.66475468    -0.01918938    -0.93755332
H      0.37824383    -1.35595086    -1.72745930
H      1.74680999    -0.24024570    -1.49361519
H      1.36915183    -2.76867509     0.10715923
H      3.19770530    -1.83510136     1.58476667
H      3.40654402    -0.56256617     0.34651009
H     -0.07846334    -1.15756436     1.93263380
      18
Molecule       7675 -1709.66837360   CC1(O)CC2OCC12
C     -0.43593323     1.57123898    -0.03721341
C     -0.03805104     0.10336191     0.00270629
O     -1.16534342    -0.73282458    -0.22361213
C      1.20855430    -0.31638578    -0.85886190
C      1.91248207    -0.80504654     0.42062256
O      2.68519610     0.23646753     1.06348830
C      1.62456615     0.49635193     2.01359229
C      0.66798780    -0.45069583     1.28087082
H      0.42054408     2.22925913     0.13282110
H     -0.84436178     1.82111714    -1.02462141
H     -1.20432363     1.78556992     0.71224530
H     -1.52972567    -0.50895281    -1.08749998
H      0.95456273    -1.12451407    -1.55028486
H      1.73905914     0.47812791    -1.38911901
H      2.43261232    -1.76609338     0.41376077
H      1.89878071     0.14730200     3.01800569
H      1.36150470     1.55875791     2.07089812
H      0.07339290    -1.15824897     1.85491876
      19
Molecule       7676 -1768.58147259   CC1(O)CN2CCC12
C      0.28911211     1.48252777    -0.15080688
C      0.03283893    -0.01304516    -0.02701959
O     -1.35968262    -0.28575714    -0.05447215
C      0.88906463    -0.95290541    -0.93745897
N      1.47368327    -1.65459467     0.24374737
C      2.72159814    -1.00366573     0.76290756
C      1.92319689    -0.25244180     1.86200047
C      0.64968621    -0.78447855     1.17467475
H      1.35460405     1.72408897    -0.10571979
H     -0.08472739     1.84821120    -1.11583529
H     -0.22918066     2.02856983     0.64360494
H     -1.72468485     0.09946692    -0.85884536
H      0.27251462    -1.62586230    -1.54188586
H      1.62925870    -0.46623805    -1.58420549
H      3.45485431    -1.73129769     1.12320315
H      3.21695886    -0.35742445     0.02730406
H      2.06480457    -0.66796806     2.86183156
H      2.04680797     0.83112802     1.92061246
H     -0.10483790    -1.27394137     1.79531377
      18
Molecule       7677 -1783.69127309   CC1(C)C2CC(=O)C12
C     -0.01968823     1.53159329    -0.04200352
C      0.05648897     0.01422001    -0.06732593
C     -1.16719828    -0.64840682     0.54953813
C      0.69530271    -0.76102653    -1.17209238
C      1.90051089    -0.03132141    -1.78238042
C      2.54206317    -0.05702842    -0.36773449
O      3.64238804     0.20329325     0.03131099
C      1.35666008    -0.74154814     0.24132639
H      0.86892940     2.01428774    -0.45285827
H     -0.88742959     1.87997814    -0.61425688
H     -0.13878694     1.88648174     0.98740965
H     -2.07398873    -0.35275179     0.01009562
H     -1.09617464    -1.73970848     0.51726673
H     -1.28967754    -0.34814330     1.59564871
H      0.20617050    -1.61201964    -1.62983650
H      2.48887771    -0.66406034    -2.45394865
H      1.73114324     0.93468386    -2.26464050
H      1.38501840    -1.49149442     1.02321830
      17
Molecule       7678 -1665.48166683   CC1(C)C2CC(=O)N12
C     -0.00697583     1.52043663    -0.01981871
C      0.01684822     0.00676490    -0.09966690
C     -1.20096279    -0.65103856     0.51912223
C      0.69127954    -0.74753598    -1.17385581
C      1.94182917    -0.07262937    -1.73108297
C      2.40222210    -0.01506661    -0.26454167
O      3.36646484     0.38172548     0.31189175
N      1.27176183    -0.75947556     0.25689026
H      0.84985565     1.99705351    -0.49883322
H     -0.91623314     1.90049038    -0.49712315
H     -0.02144258     1.83785473     1.02784356
H     -2.10898020    -0.34269657    -0.01041915
H     -1.12145025    -1.73955315     0.47923464
H     -1.30113016    -0.35664653     1.56822799
H      0.26915741    -1.66156050    -1.57676772
H      2.57140264    -0.75264062    -2.31117482
H      1.83851828     0.86928066    -2.27446684
      17
Molecule       7679 -1656.82266367   CC1(C)C2N1CC2=O
C     -0.07359928     1.54840285    -0.03272819
C      0.04452523     0.03397953    -0.05262988
C     -1.08892958    -0.66081589     0.68242966
C      0.58410093    -0.73070750    -1.22854336
N      1.31506462    -0.68166539     0.12961431
C      2.41324659     0.13434296    -0.49904727
C      1.72742442    -0.00407833    -1.87180098
O      2.06693320     0.18365432    -3.00462825
H      0.65366751     2.06056582    -0.66357700
H     -1.06857032     1.83822788    -0.38435678
H      0.03499537     1.92060763     0.99241541
H     -2.04938049    -0.45390996     0.19978523
H     -0.93010465    -1.74102173     0.70891143
H     -1.14219247    -0.30037254     1.71520168
H      0.09167443    -1.61791162    -1.61320365
H      2.57596746     1.12512824    -0.07003856
H      3.35099771    -0.42827992    -0.47827615
      17
Molecule       7680 -1671.37084320   CC1(C)C2NC(=O)C12
C      0.03828096     1.51574024     0.09223174
C      0.07285224     0.00171923     0.03630725
C     -1.18617294    -0.62073360    -0.54414749
C      1.33485776    -0.77620350    -0.22630652
N      2.53180551    -0.17215775     0.36051505
C      1.96659560    -0.15359025     1.65221901
O      2.37527546     0.27874039     2.69235542
C      0.70577610    -0.84732322     1.15973207
H      0.96155593     1.94308474     0.48928431
H     -0.12503763     1.93062481    -0.90909439
H     -0.78369162     1.85621281     0.73073581
H     -1.36929777    -0.24339475    -1.55631214
H     -1.11087656    -1.71127845    -0.59785459
H     -2.06107224    -0.37420182     0.06670867
H      1.42638105    -1.56869498    -0.95888015
H      3.03034787     0.61567531    -0.03786171
H      0.17229743    -1.65646476     1.63876726
      17
Molecule       7681 -1657.08245259   CC1(C)C2OC(=N)C12
C     -0.00136753     1.53881322     0.08716543
C      0.05383296     0.02589010     0.05253018
C     -1.17558338    -0.64319049    -0.53838086
C      1.32701544    -0.71903220    -0.17511754
O      2.46281449     0.00430377     0.36481218
C      1.94082832    -0.14102029     1.65509543
N      2.44131062     0.15609344     2.76446518
C      0.68571613    -0.80200599     1.19614219
H      0.93241980     1.97163975     0.44886090
H     -0.18916050     1.93327609    -0.91781398
H     -0.81414073     1.87866075     0.73741458
H     -1.35118648    -0.28765730    -1.55926490
H     -1.07012529    -1.73229932    -0.57277332
H     -2.06656990    -0.41202109     0.05496790
H      1.53513344    -1.47224410    -0.92399526
H      3.36547035     0.57613420     2.65134867
H      0.15978542    -1.60029093     1.69950290
      16
Molecule       7682 -1607.67110198   CC1(C)C2OC(=O)C12
C      0.00352683     1.53109834     0.08453728
C      0.05241118     0.01779316     0.03715836
C     -1.18704450    -0.63941248    -0.54654563
C      1.31972667    -0.73070288    -0.19201299
O      2.45845262    -0.00673385     0.34344445
C      1.95446579    -0.16021251     1.63622682
O      2.48655445     0.14364514     2.65274873
C      0.68676373    -0.82452432     1.17852037
H      0.94537679     1.96069805     0.42892453
H     -0.20228777     1.93057410    -0.91473306
H     -0.79696253     1.86861558     0.75073753
H     -1.36719948    -0.27353281    -1.56280526
H     -1.09004821    -1.72874154    -0.59047162
H     -2.07082127    -0.40470166     0.05568669
H      1.52759003    -1.48958403    -0.93425611
H      0.15678198    -1.62052979     1.68141421
      16
Molecule       7683 -1597.18228120   CC1(O)C2CC(=O)C12
C     -0.03708484     1.55329858    -0.00050249
C      0.06126648     0.04617430    -0.07130798
O     -1.07490375    -0.60841768     0.42565119
C      0.67225418    -0.73373316    -1.17084676
C      1.88455601    -0.02355171    -1.78595143
C      2.54689871    -0.07362527    -0.37898276
O      3.65372919     0.17780460     0.00843413
C      1.35858911    -0.73722008     0.23682019
H      0.84975043     2.04946110    -0.39926258
H     -0.91430394     1.89855777    -0.55687039
H     -0.14713889     1.87509339     1.04209890
H     -1.21470228    -0.31584171     1.33326368
H      0.13852091    -1.56187279    -1.61781097
H      2.44518688    -0.66623288    -2.47136965
H      1.73206362     0.94983375    -2.25907353
H      1.34582723    -1.47889215     1.02573315
      15
Molecule       7684 -1484.01408602   CC1(O)C2NC(=O)C12
C      0.03170771     1.55599252     0.06979244
C      0.07408000     0.04654671     0.05406735
O     -1.11036954    -0.55656397    -0.39324145
C      1.30671793    -0.77973270    -0.22401057
N      2.52073392    -0.21272620     0.36042524
C      1.95762414    -0.15654831     1.65166758
O      2.37674320     0.28558664     2.68314894
C      0.67546520    -0.81561343     1.16736184
H      0.95834587     1.99198919     0.44781200
H     -0.13311843     1.94192011    -0.94424708
H     -0.79172859     1.89875392     0.70276459
H     -1.30962249    -0.20520530    -1.26856257
H      1.34558932    -1.57741459    -0.95431096
H      3.06081270     0.54359047    -0.04483411
H      0.09018366    -1.58907329     1.64236086
      15
Molecule       7685 -1469.24125810   CC1(O)C2OC(=N)C12
C     -0.01060958     1.57893783     0.06677576
C      0.04938481     0.07226725     0.07776018
O     -1.11055294    -0.57573863    -0.37075742
C      1.29422365    -0.72503208    -0.16661466
O      2.45353446    -0.03459280     0.36091606
C      1.93082553    -0.14067613     1.65708953
N      2.44194894     0.16348555     2.75870942
C      0.65437507    -0.76696773     1.21104868
H      0.92755322     2.01887842     0.40785151
H     -0.19908252     1.94067153    -0.95170412
H     -0.82310201     1.92854122     0.70987758
H     -1.28189660    -0.28271666    -1.27311279
H      1.44938329    -1.49146412    -0.91379776
H      3.37893048     0.55141174     2.63747597
H      0.07770029    -1.52737889     1.71554051
      14
Molecule       7686 -1420.48188983   CC1(O)C2OC(=O)C12
C      0.03282914     1.56135357    -0.01688393
C      0.08713800     0.05422364    -0.01745973
O     -0.99663814    -0.58109458    -0.62342604
C      1.32350261    -0.74520249    -0.18878495
O      2.46005493    -0.03913840     0.35932949
C      1.92606133    -0.15966809     1.64958134
O      2.44198685     0.16250021     2.66836097
C      0.65674549    -0.79488072     1.17174442
H      0.95363089     1.99740983     0.37230050
H     -0.11869761     1.91993575    -1.03964595
H     -0.80146872     1.91497974     0.59958964
H     -1.80499469    -0.27767715    -0.19478028
H      1.50592615    -1.51842472    -0.92166560
H      0.06097208    -1.55270202     1.65773382
      19
Molecule       7687 -1769.75868035   CC1(C)C2C(O)CN12
C     -0.08995312     1.56609712     0.04722039
C      0.02310527     0.05632485    -0.06405444
C     -1.10306546    -0.67993878     0.64218864
C      0.58132797    -0.66037327    -1.23802758
C      1.75489592     0.03079917    -1.90951178
O      1.42834998     1.18289291    -2.66030623
C      2.39897502     0.14993116    -0.49855022
N      1.30156914    -0.67166216     0.12119349
H      0.57580847     2.10060045    -0.62750842
H     -1.11261006     1.86912709    -0.20013844
H      0.10554100     1.88326877     1.07875160
H     -2.06716718    -0.45725012     0.17238425
H     -0.93877352    -1.75985792     0.61639157
H     -1.15779824    -0.37289375     1.69210028
H      0.10136262    -1.55164560    -1.63259304
H      2.31492670    -0.68389405    -2.52572645
H      2.22064135     1.47681328    -3.12117452
H      3.35232265    -0.37417662    -0.40132361
H      2.50099562     1.15942631    -0.09186998
      20
Molecule       7688 -1895.13569977   CC1(C)C2CC(O)C12
C     -0.04095036     1.55579908    -0.03406404
C      0.06303133     0.04163967     0.03488000
C     -1.18077971    -0.65723351    -0.49731900
C      1.33617240    -0.71755229    -0.23203419
C      2.57478042     0.02136757     0.28387758
C      1.96824926    -0.05364001     1.73064401
O      1.75938183     1.13183627     2.47278200
C      0.70842231    -0.70691481     1.18005343
H      0.80586678     2.05945231     0.42953148
H     -0.12422842     1.88700340    -1.07665261
H     -0.94103427     1.89409779     0.49201334
H     -1.36952938    -0.37543351    -1.53961774
H     -1.08161031    -1.74674039    -0.45776938
H     -2.06552123    -0.37905070     0.08657188
H      1.36314587    -1.54143183    -0.93586554
H      3.50032217    -0.55138299     0.18825885
H      2.73968001     1.02607761    -0.11590719
H      2.53294237    -0.78238534     2.32812528
H      2.61169532     1.42918115     2.80718226
H      0.17013091    -1.49719975     1.69182343
      18
Molecule       7689 -1708.40394202   CC1(O)C2CC(O)C12
C     -0.05644107     1.58411249    -0.05059688
C      0.06526912     0.08040198     0.05011556
O     -1.10524968    -0.59559995    -0.36203821
C      1.31343617    -0.71869746    -0.22325596
C      2.57063852    -0.01548123     0.29303895
C      1.95138868    -0.05202218     1.73844882
O      1.76769199     1.15405649     2.45254867
C      0.67942265    -0.67907749     1.19096121
H      0.79102493     2.09785105     0.40200953
H     -0.13911644     1.89467300    -1.10063604
H     -0.96181556     1.90871827     0.47120248
H     -1.22247307    -0.42102602    -1.30236406
H      1.29161101    -1.53997733    -0.92903980
H      3.47807725    -0.61857362     0.21155533
H      2.77170859     0.97941329    -0.11545240
H      2.49137453    -0.78361437     2.35407275
H      2.62223242     1.43113574     2.79843423
H      0.09055903    -1.43604924     1.69407648
      22
Molecule       7690 -2081.62398385   CC1CC2C1C2(C)C
C     -0.02661134     1.51056958    -0.02560769
C      0.01927649    -0.01182802     0.03437298
C      1.08107338    -0.65759580    -0.91913617
C      1.84166592    -1.19198736     0.29978876
C      0.79675597    -0.56769493     1.23985360
C      0.98562623    -2.06468081     1.18773824
C     -0.06584321    -3.01942967     0.65244579
C      1.73266721    -2.62413440     2.38966170
H      0.97485722     1.93906321     0.09617166
H     -0.42588635     1.85519823    -0.98591685
H     -0.66180809     1.91919738     0.76854382
H     -0.99741908    -0.40769768    -0.07325487
H      0.72649182    -1.39836097    -1.64345403
H      1.64453462     0.10709068    -1.46080449
H      2.92205964    -1.19959967     0.39687228
H      0.95528393    -0.01788593     2.16267561
H     -0.59650749    -2.63023645    -0.21877951
H      0.39302080    -3.97133665     0.35964258
H     -0.81468066    -3.24011290     1.42253423
H      1.04405335    -2.84085307     3.21471765
H      2.24635730    -3.55812293     2.13334903
H      2.48484166    -1.91963270     2.75881142
      20
Molecule       7691 -1894.80374726   CC1CC2C1C2(C)O
C     -0.02853958     1.50598958     0.00051445
C      0.02217404    -0.01683821     0.03441235
C      1.10433654    -0.64139155    -0.91437385
C      1.84231046    -1.20060099     0.30560055
C      0.77812257    -0.59115204     1.24233956
C      0.95948048    -2.07662093     1.16330181
C     -0.06221988    -3.06169633     0.64168615
O      1.61439277    -2.53259670     2.32825074
H      0.96821909     1.93507325     0.15342556
H     -0.40620000     1.86438109    -0.96341914
H     -0.68388350     1.89812976     0.78622156
H     -0.99022563    -0.41561008    -0.09975334
H      0.76335696    -1.36634872    -1.66115744
H      1.67498376     0.13621644    -1.42948534
H      2.91771792    -1.23235919     0.43938830
H      0.91867051    -0.08766310     2.19220013
H     -0.59603270    -2.69051028    -0.23568127
H      0.42509590    -4.00246162     0.35550886
H     -0.79672631    -3.28819372     1.42112790
H      2.15644520    -3.28964000     2.07968397
      20
Molecule       7692 -1893.19983306   CC1OC2C1C2(C)C
C      0.04109856     1.47711522    -0.07256118
C      0.01548260    -0.02947488     0.08935918
O      0.96527900    -0.67207003    -0.81928533
C      1.74949358    -1.11306000     0.29002396
C      0.76176729    -0.57694035     1.30536155
C      1.00556779    -2.07713173     1.17309928
C     -0.02960679    -3.02681081     0.60633031
C      1.83677984    -2.64300918     2.31188222
H      1.04704578     1.86966920     0.10308171
H     -0.26781592     1.75349605    -1.08513282
H     -0.64751267     1.94783866     0.63824320
H     -0.99837460    -0.41795668    -0.07157960
H      2.82947639    -1.05055515     0.20105031
H      0.92278125    -0.03626573     2.23018656
H     -0.45623983    -2.64379120    -0.32277813
H      0.42906409    -3.99658845     0.38188176
H     -0.84274519    -3.20267978     1.31997569
H      1.20654174    -2.88360638     3.17580072
H      2.34623218    -3.56290362     2.00401746
H      2.59988835    -1.93247008     2.64736192
      18
Molecule       7693 -1705.65921560   CC1OC2C1C2(C)O
C      0.04908750     1.47587003    -0.04682769
C      0.01813083    -0.03284514     0.08853270
O      0.98754316    -0.66204619    -0.81362146
C      1.74939101    -1.12168830     0.30272208
C      0.73867921    -0.60093112     1.30808872
C      0.97011924    -2.08991681     1.15566603
C     -0.03038769    -3.07087501     0.59697425
O      1.69753349    -2.54803371     2.27030280
H      1.05168679     1.86265101     0.15747139
H     -0.23714295     1.76847003    -1.06144513
H     -0.65404694     1.93577775     0.65655710
H     -0.99195684    -0.41787607    -0.10093339
H      2.83220281    -1.07507936     0.25291031
H      0.88114780    -0.10462537     2.25887974
H     -0.47090216    -2.69884482    -0.32996532
H      0.46633026    -4.02107078     0.36421616
H     -0.82667155    -3.27544026     1.31955850
H      2.23631189    -3.29331958     1.98125879
      22
Molecule       7694 -2092.34874818   CC1(C)CC2CC1C2
C     -0.06261327     1.51787607     0.00559556
C      0.01853211    -0.01633889     0.02061907
C     -1.41195243    -0.56781071    -0.08037898
C      0.97717862    -0.59069627    -1.09172949
C      2.02273821    -1.30346129    -0.20856974
C      1.12996636    -2.02902836     0.83646864
C      0.78961026    -0.56607244     1.25566520
C      2.27791233    -0.25457726     0.90960758
H      0.91978553     1.99308803     0.06589013
H     -0.53993222     1.86875528    -0.91634908
H     -0.66297483     1.88510807     0.84638412
H     -1.89273088    -0.22322079    -1.00289689
H     -1.44382521    -1.66030583    -0.08401493
H     -2.02480147    -0.21901692     0.75925017
H      0.46166244    -1.28335458    -1.76480444
H      1.42172435     0.20075482    -1.70372858
H      2.84189048    -1.81235494    -0.71897941
H      0.33044938    -2.68138641     0.47739262
H      1.71674443    -2.55026471     1.59668700
H      0.36639402    -0.33264263     2.23489696
H      2.96517258    -0.62050494     1.67622268
H      2.55741138     0.76096788     0.61930385
      20
Molecule       7695 -1904.91606235   CC1(C)CC2CC1O2
C     -0.00055279     1.49256290     0.02927804
C     -0.00459875    -0.04071541     0.00983968
C     -1.44025124    -0.56287332    -0.10846918
C      0.97983336    -0.62115445    -1.07295426
C      1.99441871    -1.27499623    -0.11272444
C      1.11390163    -2.06203847     0.88008516
C      0.76723015    -0.60103628     1.24111879
O      2.15086355    -0.24590050     0.91809327
H      1.01267242     1.87023254     0.18377153
H     -0.37948508     1.89560848    -0.91642919
H     -0.63994484     1.87814409     0.83246565
H     -1.91528355    -0.17909301    -1.01793154
H     -1.48802194    -1.65485299    -0.14902077
H     -2.04895946    -0.23236858     0.74148275
H      0.50521825    -1.34468505    -1.74264042
H      1.44461129     0.16037052    -1.67887326
H      2.93616602    -1.65240943    -0.51172650
H      0.34079954    -2.73442826     0.50226734
H      1.70880192    -2.53790753     1.66009017
H      0.44698004    -0.28453711     2.23515578
      20
Molecule       7696 -1904.94994787   CC1(C)OC2CC1C2
C     -0.04333992     1.50834423    -0.01662456
C      0.01797077    -0.01976913     0.06663210
C     -1.39758597    -0.58123019    -0.09695790
O      0.87802727    -0.53621674    -0.99843379
C      1.90297873    -1.22862199    -0.26674377
C      1.12055602    -2.02883036     0.80150688
C      0.80182869    -0.57459515     1.28420799
C      2.27515826    -0.24730297     0.86999546
H      0.93733275     1.97351273     0.09151852
H     -0.44890610     1.80764309    -0.98787230
H     -0.70190398     1.90833870     0.76189904
H     -1.80239349    -0.28058704    -1.06810714
H     -1.42440255    -1.67060834    -0.04868398
H     -2.05895173    -0.18568992     0.68146733
H      2.61804349    -1.66530234    -0.96261551
H      0.31066361    -2.67423869     0.46100803
H      1.76820548    -2.56351036     1.49837235
H      0.40391442    -0.35478902     2.27480153
H      3.00319142    -0.65794535     1.57163071
H      2.54431609     0.77226392     0.59349086
      20
Molecule       7697 -1909.66505402   CC1(O)CC2CC1C2
C     -0.11594433     1.53002239    -0.01065587
C      0.04696427     0.01128164     0.01276443
O     -1.24318565    -0.60311358    -0.00873123
C      0.99982040    -0.56176414    -1.10086038
C      1.99885910    -1.32698663    -0.21044819
C      1.06103556    -2.01233908     0.82535579
C      0.78968264    -0.53853845     1.24959612
C      2.28531023    -0.27959153     0.90303597
H      0.84150655     2.05000030     0.07861977
H     -0.57419305     1.85308177    -0.95414051
H     -0.76581436     1.85168295     0.80902256
H     -1.71542023    -0.26951514    -0.77860419
H      0.44538420    -1.21747822    -1.77863812
H      1.48292522     0.22313775    -1.69215924
H      2.80129019    -1.86989725    -0.71158986
H      0.21557926    -2.59694342     0.46042194
H      1.61606507    -2.56601632     1.58625049
H      0.35975849    -0.27991424     2.21786992
H      2.95510029    -0.65971661     1.67780358
H      2.59754001     0.72571366     0.60534611
      18
Molecule       7698 -1721.20199764   CC1(O)CC2CC1O2
C     -0.05990847     1.51065259     0.00607588
C      0.02302579    -0.01052526    -0.00265584
O     -1.27089671    -0.60205118    -0.03924448
C      1.00519853    -0.59190324    -1.08468312
C      1.96773526    -1.30335939    -0.11570784
C      1.03521612    -2.04859890     0.86462909
C      0.76525528    -0.57804483     1.23558894
O      2.15605387    -0.27233296     0.91312044
H      0.93098271     1.94184874     0.16773951
H     -0.44075710     1.88836415    -0.95104000
H     -0.73130921     1.85172906     0.80086573
H     -1.77497406    -0.17513552    -0.73928704
H      0.48929375    -1.27329741    -1.76616041
H      1.51609299     0.18226872    -1.66225182
H      2.89674183    -1.72412880    -0.50033807
H      0.21551740    -2.65244118     0.47405688
H      1.59503351    -2.56546093     1.64447186
H      0.44138012    -0.24283785     2.22094220
      14
Molecule       7699 -1466.99853925   [NH2+]=C1[CH-]C(=O)C=CN1
N     -0.14755635     0.95878324    -0.69713735
H      0.07342520     0.02698158    -0.36519601
H      0.69940963     1.50349183    -0.78507735
C     -1.11992586     1.61353625     0.06254119
C     -1.03474200     2.89030598     0.52443707
H     -0.12210256     3.45699839     0.38034921
C     -2.13168730     3.53780845     1.23635709
O     -2.07967725     4.69019463     1.65732117
C     -3.30640461     2.67187231     1.42626841
C     -3.33396306     1.41108005     0.95213706
N     -2.25683427     0.87245028     0.28425303
H     -4.15545423     3.07739409     1.96187961
H     -4.18148423     0.74523246     1.06366306
H     -2.36148676    -0.00086928    -0.20548773
      14
Molecule       7700 -1468.79196132   N=C1CC=CC(=O)N1
N     -0.07130675     1.27683357    -0.45030239
C     -0.01506532     0.08342815    -0.01183114
C     -1.30645874    -0.62978795     0.34705159
C     -1.15590059    -2.02762542     0.85863069
C      0.02466965    -2.63118288     0.99706141
C      1.28784144    -1.95350130     0.65037041
O      2.38492555    -2.46207045     0.75892385
N      1.15421863    -0.65051224     0.17438712
H      0.85657272     1.65154671    -0.65744556
H     -1.83830794    -0.01459690     1.08347831
H     -1.95401859    -0.62127121    -0.53861139
H     -2.07216648    -2.54950338     1.12116921
H      0.13391980    -3.64312380     1.36711888
H      2.03377407    -0.20591506    -0.05585506
      13
Molecule       7701 -1398.65146291   N=C1CC=CC(=O)O1
N     -0.12174098     1.33251608    -0.20457424
C     -0.05258417     0.10274373     0.05759194
C     -1.27998027    -0.77379175     0.07600328
C     -1.12477394    -1.98998074     0.93175816
C      0.07183106    -2.40498302     1.34656582
C      1.30920773    -1.70679507     0.96546094
O      2.41767568    -2.10150461     1.19028052
O      1.16826719    -0.50417770     0.29109968
H      0.80873672     1.75473382    -0.19612977
H     -2.12809236    -0.15973804     0.39004170
H     -1.50754129    -1.08413898    -0.95508313
H     -2.02307619    -2.54524548     1.18534109
H      0.21802871    -3.29511067     1.94535474
      14
Molecule       7702 -1470.51384730   N=C1NC(=O)CC=C1
N     -0.08830268     1.31345229    -0.22844769
C     -0.03282780     0.05687852    -0.00388481
N      1.15297891    -0.68508929     0.09373477
C      1.29353166    -2.03989564     0.33323024
O      2.38810034    -2.55502921     0.39256140
C      0.00354226    -2.82465951     0.51400503
C     -1.25879683    -2.02658519     0.40844586
C     -1.26683014    -0.71443930     0.17237794
H      0.84280194     1.72293592    -0.33039078
H      2.03052575    -0.19386605    -0.02149357
H      0.01657972    -3.63868619    -0.22270069
H      0.06852380    -3.33032203     1.48645174
H     -2.19331253    -2.56553410     0.53380444
H     -2.17905940    -0.13630693     0.09588147
      13
Molecule       7703 -1399.99935325   N=C1OC(=O)CC=C1
N     -0.10606067     1.31315115     0.19785657
C     -0.09269667     0.07273626    -0.05058916
O      1.06912344    -0.52440415    -0.53030939
C      1.19607680    -1.85714719    -0.83244060
O      2.24871858    -2.25151967    -1.23799844
C     -0.01103993    -2.75611162    -0.63368669
C     -1.23875134    -2.08012235    -0.11751294
C     -1.26263257    -0.77508599     0.14717257
H      0.80471873     1.72953967    -0.00406819
H     -0.20269813    -3.24642013    -1.59699356
H      0.30554533    -3.56843412     0.03338030
H     -2.12049111    -2.69442752     0.03637520
H     -2.13980932    -0.26335906     0.52157949
      14
Molecule       7704 -1511.57492940   O=C1CC=CC(=O)C1
O     -0.06339044    -0.10606069     0.00444887
C     -0.03539792     1.09754768    -0.04942601
C     -1.30430459     1.94441385    -0.00871907
C     -1.24524126     3.12098516    -0.94248448
C     -0.12146225     3.58243821    -1.50538971
C      1.20126755     2.97376386    -1.25786703
O      2.19793380     3.31026095    -1.85847943
C      1.25138816     1.89274456    -0.17131855
H     -2.16391185     1.30237670    -0.22391778
H     -1.44169095     2.30251125     1.02389875
H     -2.19489062     3.59743767    -1.17311213
H     -0.13186099     4.41914614    -2.19600747
H      1.39819774     2.42436959     0.78135283
H      2.10625617     1.23447308    -0.32990150
      14
Molecule       7705 -1393.36281310   N=C1CC(=N)OCO1
N     -0.14420579     0.95727698    -0.85709553
C      0.00071806     0.02327086    -0.02409113
C     -1.12816958    -0.49369552     0.83596153
C     -1.09115888    -1.99877000     0.95725996
N     -2.12716653    -2.71495660     0.92514345
O      0.17266063    -2.52516483     1.08167517
C      1.21148646    -1.57708224     1.20684215
O      1.19687958    -0.62841979     0.16113034
H      0.74046846     1.16188968    -1.32588544
H     -1.02834459    -0.05955537     1.84155905
H     -2.08525571    -0.17251347     0.43286807
H     -1.88592665    -3.70191588     1.03465818
H      1.14980937    -1.07125143     2.18046175
H      2.15007265    -2.12392551     1.12438606
      15
Molecule       7706 -1515.30610071   N=C1CC(=O)CCO1
N     -0.11780965     0.98399070    -0.84765027
C      0.01731123     0.05641061     0.00020450
C     -1.16902374    -0.50744006     0.74607136
C     -1.15383751    -2.03090520     0.84950435
O     -2.15906641    -2.69349702     0.87415979
C      0.24615178    -2.62910952     0.93587650
C      1.28230623    -1.55458366     1.24908692
O      1.23529021    -0.49370153     0.28656887
H      0.79138797     1.24095245    -1.23816799
H     -1.14329949    -0.13130527     1.78090752
H     -2.09473032    -0.15677939     0.29310504
H      0.25384455    -3.43100029     1.67968442
H      0.47175480    -3.08595790    -0.03621754
H      1.13513099    -1.14738043     2.25873706
H      2.29872324    -1.94865904     1.19426617
      13
Molecule       7707 -1341.79533996   N=C1CC(=O)OCO1
N     -0.10428061     1.03779615    -0.78422132
C      0.01815233     0.05963780    -0.00054072
C     -1.14586813    -0.51971902     0.76755483
C     -1.09991703    -2.03904247     0.81927763
O     -2.04075415    -2.76783975     0.72861031
O      0.16029680    -2.54687503     0.97417316
C      1.18948844    -1.59870940     1.19004079
O      1.20980224    -0.59127926     0.20240090
H      0.79549573     1.28274750    -1.20169467
H     -1.10972499    -0.15293199     1.80375723
H     -2.08684157    -0.19069410     0.33288643
H      1.08620863    -1.15413973     2.18920381
H      2.13273299    -2.13719026     1.11147699
      16
Molecule       7708 -1600.33488878   N=C1CCCC(=O)N1
N     -0.07977797     1.32652992    -0.12778293
C     -0.03336786     0.06140154     0.00363896
C     -1.30572341    -0.74698925     0.10787626
C     -1.13298987    -1.97867310     1.00212985
C      0.02275946    -2.83964098     0.48402436
C      1.30526693    -2.05190405     0.28085046
O      2.41153678    -2.54422563     0.30501818
N      1.14678489    -0.69012408     0.04727086
H      0.85384219     1.73562064    -0.21116127
H     -2.09203097    -0.07811691     0.45998634
H     -1.58609018    -1.06935713    -0.90436730
H     -0.92977137    -1.66407825     2.03263775
H     -2.05789686    -2.56194499     1.02521303
H      0.26230420    -3.67246773     1.14859565
H     -0.24065077    -3.27829854    -0.48793611
H      2.02386007    -0.19512806    -0.06054641
      15
Molecule       7709 -1529.74948616   N=C1CCCC(=O)O1
N     -0.12115681     1.32392746    -0.21415525
C     -0.07482715     0.09457475     0.05754560
C     -1.27475244    -0.80712463    -0.01986429
C     -1.25537555    -1.84149512     1.10744583
C      0.04723987    -2.63629961     1.01824994
C      1.28645140    -1.76808848     0.92064912
O      2.38722794    -2.12297712     1.22084837
O      1.13217601    -0.48390834     0.43667787
H      0.80341444     1.74824250    -0.11466175
H     -2.16297563    -0.17482640    -0.00478028
H     -1.25817428    -1.32494472    -0.98878540
H     -1.32702657    -1.33855550     2.07871902
H     -2.11516272    -2.51212735     1.02986504
H      0.19985982    -3.30842061     1.86519113
H      0.04043825    -3.26564104     0.11797114
      15
Molecule       7710 -1488.11611541   N=C1CCNC(=O)N1
N     -0.08951202     1.33038357    -0.20452809
C     -0.03197781     0.07720303     0.01140778
C     -1.29476008    -0.74731505     0.10851736
C     -1.13224310    -1.90061632     1.09794048
N      0.06521088    -2.65217177     0.74841036
C      1.25171313    -2.03315613     0.45347673
O      2.33049809    -2.58975755     0.44035632
N      1.13430126    -0.67241342     0.14595316
H      0.84247341     1.74512990    -0.27685095
H     -2.11615965    -0.08715883     0.38759056
H     -1.51090886    -1.15750150    -0.88542691
H     -1.08080481    -1.51283775     2.12667426
H     -1.99312473    -2.57180007     1.04226488
H      0.18721816    -3.58170192     1.11870958
H      2.02499345    -0.22800359    -0.02526340
      14
Molecule       7711 -1418.17893007   N=C1CCNC(=O)O1
N     -0.07341929     1.30294972     0.23503792
C     -0.05162985     0.07135422    -0.02902422
C     -1.28062750    -0.79102398    -0.04314721
C     -1.22519925    -1.74851641    -1.23095508
N      0.05752390    -2.42987401    -1.19657695
C      1.23342948    -1.86148701    -0.81127152
O      2.31248830    -2.38066953    -0.89139121
O      1.14108387    -0.57792670    -0.29488797
H      0.87156002     1.69167309     0.20854871
H     -1.31251712    -1.37374915     0.88542331
H     -2.15780603    -0.14552213    -0.07610806
H     -2.02087934    -2.49476053    -1.16169330
H     -1.36571330    -1.19876800    -2.17257995
H      0.16985869    -3.31764806    -1.65858110
      14
Molecule       7712 -1419.05932586   N=C1CCOC(=O)N1
N     -0.10127531     1.33986963    -0.11827268
C     -0.03576732     0.07854519     0.01893350
C     -1.27195639    -0.78292623     0.03200995
C     -1.04644541    -1.98438066     0.93675514
O      0.11429504    -2.72644844     0.52462540
C      1.25691537    -2.05329678     0.28054566
O      2.31272887    -2.61511635     0.17446934
N      1.13588968    -0.66938755     0.15760285
H      0.82511990     1.77253950    -0.12834615
H     -2.12095994    -0.18231978     0.36123502
H     -1.47597890    -1.12917335    -0.98836428
H     -0.91702274    -1.67388399     1.98095759
H     -1.87286089    -2.69451903     0.88633989
H      2.02520033    -0.20650409     0.03188667
      13
Molecule       7713 -1347.92924502   N=C1CCOC(=O)O1
N     -0.13556559     1.31954048    -0.22705215
C     -0.07609024     0.09616591     0.05512778
C     -1.21623655    -0.86454922    -0.08539761
C     -1.16344767    -1.83540707     1.08166466
O      0.11440400    -2.49345554     1.10865863
C      1.23746605    -1.78811213     0.90790713
O      2.32134880    -2.25555312     1.05018244
O      1.09892561    -0.46876904     0.53825311
H      0.76275387     1.77723785    -0.06001772
H     -2.15220672    -0.30594635    -0.11640941
H     -1.11555360    -1.42112171    -1.02495781
H     -1.32161444    -1.32230955     2.03756091
H     -1.89724224    -2.63671928     0.98911016
      15
Molecule       7714 -1471.88495549   N=C1CNCC(=O)N1
N     -0.08219763     1.32792807    -0.12667643
C     -0.02285671     0.06559387     0.01062346
C     -1.29276764    -0.76320518     0.11049126
N     -1.15976849    -1.96499582     0.92602872
C     -0.05262570    -2.79454907     0.46982000
C      1.27131896    -2.06079542     0.25795622
O      2.35191502    -2.60563972     0.24454871
N      1.15431697    -0.68845215     0.07379484
H      0.84564865     1.75005805    -0.21206122
H     -2.08520922    -0.12098843     0.49669877
H     -1.58587626    -1.06680145    -0.90406521
H     -1.01283964    -1.70329452     1.89591967
H      0.13459637    -3.60840359     1.17357191
H     -0.32278547    -3.26078077    -0.48818421
H      2.03928117    -0.20492637    -0.02637274
      14
Molecule       7715 -1401.26315732   N=C1CNCC(=O)O1
N     -0.12427085     1.33474132    -0.17560620
C     -0.06687291     0.10064723     0.06461406
C     -1.25527727    -0.82292444    -0.03988487
N     -1.27220413    -1.83424764     1.01172626
C     -0.04031103    -2.60490660     0.98808039
C      1.25208090    -1.80329305     0.85431679
O      2.34268834    -2.24033384     1.06819853
O      1.13281889    -0.48721953     0.45703753
H      0.79172439     1.77230097    -0.05433986
H     -2.16112818    -0.21652860    -0.01370057
H     -1.22898204    -1.33636562    -1.01080343
H     -1.38392870    -1.38499246     1.91542336
H      0.05229310    -3.21735798     1.88762890
H     -0.06296893    -3.30140587     0.13802493
      15
Molecule       7716 -1454.50796327   N=C1COCC(=N)N1
N     -0.13720912     1.27476125    -0.36711177
C     -0.03051496     0.06877845     0.02260091
C     -1.25709654    -0.82376570     0.05502190
O     -1.16856087    -1.81976750     1.05061721
C     -0.05004382    -2.65417154     0.84146018
C      1.25604315    -1.88218062     0.86071648
N      2.32519486    -2.45927734     1.23691976
N      1.14265804    -0.56519038     0.42320857
H      0.76508457     1.75573051    -0.38619502
H     -2.12829720    -0.20567445     0.27090625
H     -1.39127528    -1.27792685    -0.94196716
H     -0.02548954    -3.39430623     1.64098070
H     -0.13321308    -3.18581306    -0.12222673
H      3.14129458    -1.84760913     1.16160833
H      1.98162218     0.00004522     0.45110632
      14
Molecule       7717 -1404.73516721   N=C1COCC(=O)N1
N     -0.10452290     1.31628746    -0.12173627
C     -0.02209927     0.05853856     0.03012175
C     -1.27979888    -0.78409807     0.11362048
O     -1.10360786    -1.91892922     0.93639423
C     -0.08927147    -2.76801179     0.45083642
C      1.24897923    -2.06244252     0.25926717
O      2.31020336    -2.64104607     0.22950934
N      1.15582429    -0.68807850     0.10468111
H      0.81405966     1.75654655    -0.20849654
H     -2.07764745    -0.17847078     0.54230992
H     -1.57707513    -1.08182666    -0.90661758
H      0.05444226    -3.56934685     1.17750654
H     -0.37076357    -3.22684031    -0.51289128
H      2.04334794    -0.20744082     0.01696234
      13
Molecule       7718 -1333.92950877   N=C1COCC(=O)O1
N     -0.13074435     1.31976009    -0.21573702
C     -0.06716695     0.09948259     0.07726995
C     -1.24672758    -0.83229976    -0.03052588
O     -1.22931089    -1.78277337     1.01527570
C     -0.07970702    -2.58810571     0.94178348
C      1.22143513    -1.80251813     0.86554199
O      2.29688753    -2.26859349     1.08895987
O      1.12133122    -0.47739353     0.50673064
H      0.77943640     1.77176500    -0.10694691
H     -2.16315813    -0.24962930     0.05417484
H     -1.23553252    -1.33024800    -1.01510298
H     -0.04162116    -3.20716085     1.83994750
H     -0.10782028    -3.26089292     0.06727396
      13
Molecule       7719 -1287.56157908   N=C1NC(=N)OCO1
N     -0.07186651     1.22249760    -0.43276281
C      0.03264272     0.05723310     0.04027760
N     -1.03553388    -0.57572009     0.66024076
C     -1.14957111    -1.94766051     0.83562390
N     -2.26589411    -2.49831635     1.04330502
O      0.04449933    -2.60622631     0.75254012
C      1.17520380    -1.77645387     0.91952903
O      1.16521349    -0.70562924    -0.00141393
H      0.82460706     1.54433583    -0.79036051
H     -1.90279805    -0.05959455     0.67216388
H     -2.14696494    -3.49510463     1.20880371
H      1.20869140    -1.38893347     1.94618223
H      2.05227398    -2.38191276     0.69698399
      14
Molecule       7720 -1417.79740432   N=C1NC(=O)CCO1
N     -0.06907337     1.26964215     0.29639994
C      0.03215173     0.05031404    -0.02521668
N     -1.11941223    -0.72384618    -0.17198231
C     -1.20539936    -2.10116626    -0.26581911
O     -2.26867190    -2.67622877    -0.28545144
C      0.15062281    -2.77877897    -0.33968711
C      1.17664932    -1.83297226    -0.94581090
O      1.20891202    -0.59077031    -0.22546305
H      0.85132290     1.70378606     0.32123602
H     -1.98758275    -0.21850671    -0.05654367
H      0.45087670    -3.06055129     0.67641502
H      0.04802068    -3.69536301    -0.92423699
H      2.19093219    -2.22930464    -0.87933413
H      0.95004447    -1.63301824    -2.00084486
      12
Molecule       7721 -1238.76769779   N=C1NC(=O)OCO1
N     -0.06695477     1.28638508     0.23588272
C      0.03149653     0.06268968    -0.04844227
N     -1.09938526    -0.71086718    -0.31051177
C     -1.15530275    -2.09597901    -0.25156603
O     -2.16496663    -2.72782456    -0.14592399
O      0.07098354    -2.68392070    -0.32526931
C      1.09967648    -1.85728552    -0.82941044
O      1.19422239    -0.64358178    -0.10972244
H      0.85320228     1.70451690     0.35347026
H     -1.98355900    -0.23211705    -0.21704723
H      2.03829868    -2.38823787    -0.68218633
H      0.92246962    -1.64913048    -1.89237078
      15
Molecule       7722 -1484.11950761   N=C1NCCC(=O)N1
N     -0.10262567     1.29926640    -0.21412313
C     -0.03923406     0.03988215    -0.01638674
N     -1.18567798    -0.72062014     0.06821266
C     -1.17199092    -1.97620269     0.80342835
C     -0.03207131    -2.84071768     0.26723851
C      1.28151184    -2.07950113     0.23806094
O      2.37328608    -2.59806932     0.30645597
N      1.14477899    -0.70639844     0.10877554
H      0.81958603     1.71096398    -0.33605202
H     -2.00797214    -0.14127839     0.14999073
H     -1.04833162    -1.82398886     1.88773199
H     -2.13253561    -2.47473547     0.65107429
H      0.11650250    -3.74209086     0.86442960
H     -0.25372133    -3.15157095    -0.76069671
H      2.01588240    -0.19687784     0.06086674
      16
Molecule       7723 -1641.37400805   O=C1CCCC(=O)C1
O     -0.00238772    -0.09390479    -0.03777705
C     -0.03338154     1.11161172    -0.04623111
C     -1.32420193     1.91617160     0.00306005
C     -1.36702625     2.96428289    -1.12449170
C     -0.13696102     3.89051003    -1.09670917
C      1.15450370     3.08702385    -1.14657950
O      2.04271985     3.30703048    -1.93205498
C      1.24344073     1.95175721    -0.12410876
H     -2.16623250     1.22320558    -0.05124738
H     -1.36997424     2.42883702     0.97466865
H     -1.41643005     2.45397720    -2.09393827
H     -2.27919154     3.56133621    -1.03736444
H     -0.13802349     4.59603232    -1.93001871
H     -0.14239303     4.47026497    -0.16247036
H      1.37458663     2.42221348     0.86205747
H      2.10731848     1.31880831    -0.32781961
      15
Molecule       7724 -1550.23014020   O=C1CCCC(=O)N1
O      0.00628825    -0.07202973    -0.01353604
C     -0.05438838     1.13488429     0.01536815
C     -1.35173283     1.92210241     0.06471621
C     -1.19121548     3.29310235     0.72859521
C     -0.05062394     4.07405925     0.06881779
C      1.24931714     3.29113269     0.01962769
O      2.34630787     3.79820563    -0.00577996
N      1.10877849     1.90391884    -0.01356680
H     -1.69335258     2.04258467    -0.97260075
H     -2.09006428     1.29417354     0.56753978
H     -2.12502493     3.85783168     0.65816649
H     -0.97979616     3.16324102     1.79654982
H     -0.31424303     4.32337046    -0.96829215
H      0.16147620     5.01824648     0.57456457
H      1.97562090     1.37988991    -0.05481662
      15
Molecule       7725 -1533.05206849   O=C1CCNC(=O)C1
O      0.05145213     0.36831085    -1.01704203
C     -0.01705035     1.24512125    -0.19241474
C     -1.34320378     1.89905655     0.19210722
C     -1.22503140     2.79147401     1.43101332
N     -0.08216301     3.68193693     1.29654180
C      1.15583096     3.26602180     0.89225520
O      2.12024656     4.00050085     0.83704048
C      1.21611921     1.78300664     0.52693022
H     -1.65400864     2.50389285    -0.66889193
H     -2.09684002     1.11759487     0.32361547
H     -2.12405135     3.40175057     1.54461035
H     -1.14442198     2.17343787     2.33800124
H     -0.14089199     4.63522454     1.62043354
H      1.30038306     1.21958549     1.46929931
H      2.11564865     1.58297124    -0.05439999
      14
Molecule       7726 -1438.06909771   O=C1CCNC(=O)N1
O     -0.00186769    -0.07580435    -0.07267850
C     -0.05525353     1.12832629     0.01943690
C     -1.34795459     1.92543323     0.09172679
C     -1.16641420     3.24397474     0.84215636
N     -0.00990934     3.94522851     0.30145500
C      1.18529594     3.31118345     0.08487237
O      2.24609386     3.87625018    -0.06823436
N      1.08926399     1.91070380     0.03229302
H     -1.66305172     2.12440062    -0.93990673
H     -2.10800003     1.29571314     0.55664423
H     -2.04732976     3.87811857     0.71508097
H     -1.05235437     3.05022407     1.91950332
H      0.09472665     4.93020402     0.48968701
H      1.96981275     1.43231246    -0.10286001
      14
Molecule       7727 -1464.08815034   O=C1CCOC(=O)C1
O      0.09074471     0.29070981     0.94717288
C     -0.01788940     1.20970918     0.17753686
C     -1.31208259     1.98745482    -0.02820552
C     -1.22596274     2.88370999    -1.25848087
O     -0.08456599     3.75366733    -1.19382898
C      1.12988205     3.20927754    -0.92225292
O      2.10417738     3.90392770    -0.88144067
C      1.14296814     1.70577642    -0.68214966
H     -2.15069974     1.28846015    -0.09576717
H     -1.47415756     2.60048145     0.86733049
H     -1.18147123     2.28932352    -2.18044289
H     -2.08760962     3.54886738    -1.33170985
H      2.10043287     1.40873270    -0.25683652
H      1.04288802     1.21294443    -1.66136412
      13
Molecule       7728 -1368.61509467   O=C1CCOC(=O)N1
O     -0.01118232    -0.07804703    -0.00218478
C     -0.05933890     1.12669520     0.03577307
C     -1.32539051     1.95903031    -0.00525300
C     -1.10195638     3.28564401     0.70474022
O      0.04076424     3.97596396     0.17139622
C      1.19704251     3.29674725     0.03134524
O      2.24199142     3.85296316    -0.15501212
N      1.09268680     1.90380269     0.10671101
H     -1.58682863     2.13036456    -1.05637724
H     -2.13537034     1.38696417     0.45142645
H     -1.93961153     3.96988077     0.56498800
H     -0.95327704     3.13386373     1.78091988
H      1.97434662     1.41164806     0.04397091
      15
Molecule       7729 -1512.05936671   O=C1CNCC(=O)C1
O      0.15158022     0.39398670     1.05205024
C      0.01116989     1.22215712     0.18831850
C     -1.33444635     1.90801992    -0.09227083
N     -1.33072660     2.86570901    -1.19076640
C     -0.23657976     3.82510235    -1.11150844
C      1.15485912     3.21925530    -0.87345428
O      2.15356079     3.88986560    -0.80643758
C      1.15982714     1.70078859    -0.69917411
H     -2.08975795     1.13626793    -0.26990655
H     -1.63156398     2.41613399     0.83594758
H     -1.31896725     2.38480933    -2.08262809
H     -0.20263623     4.43150844    -2.02187725
H     -0.42309888     4.52636890    -0.28598834
H      2.12138721     1.34869600    -0.32567754
H      0.99062028     1.26687941    -1.69758347
      14
Molecule       7730 -1420.61178429   O=C1CNCC(=O)N1
O     -0.01194849    -0.06090426    -0.04452550
C     -0.05637433     1.14401173     0.01857499
C     -1.34913214     1.94523702     0.04566522
N     -1.14920199     3.22460239     0.70979240
C     -0.13317986     4.03156556     0.05077503
C      1.20129771     3.30193740     0.02472384
O      2.27163447     3.85744484    -0.03498014
N      1.10253069     1.91400820     0.03465263
H     -1.69163288     2.02906058    -1.00501478
H     -2.08765422     1.34778001     0.58348124
H     -2.02285146     3.73362531     0.76912841
H     -0.37243238     4.29169071    -0.99963864
H      0.02119983     4.96685118     0.59208226
H      1.97799152     1.40386144     0.00483185
      13
Molecule       7731 -1353.90376267   O=C1COCC(=O)N1
O     -0.02114974    -0.05831222    -0.06382468
C     -0.04779175     1.14501653     0.01947137
C     -1.33316306     1.96456410     0.05360619
O     -1.17055341     3.22146797     0.67136514
C     -0.16254426     3.99814997     0.06427798
C      1.19185790     3.29852348     0.03092423
O      2.24614759     3.88044196    -0.04318482
N      1.11340837     1.90992255     0.06462780
H     -1.69984834     2.06468417    -0.98280425
H     -2.07685641     1.40612974     0.62385257
H     -0.42853261     4.27305749    -0.97124476
H     -0.05579558     4.91721395     0.64223445
H      1.99201289     1.40431413     0.03579116
      18
Molecule       7732 -1818.24821955   CC1=CC(=O)CCC1
C     -0.02592438     1.51893145     0.03564939
C     -0.02324815     0.01880355    -0.01768842
C     -0.07987467    -0.65684694    -1.17886977
C     -0.01945290    -2.12771893    -1.27286232
O     -0.09993213    -2.70441643    -2.34066474
C      0.19452893    -2.87960031     0.03664776
C     -0.43537990    -2.14964138     1.22713279
C      0.06155594    -0.70169040     1.30751593
H      0.85687440     1.88817953     0.57337204
H     -0.03444844     1.96433681    -0.96166003
H     -0.89911037     1.88635416     0.58965331
H     -0.15349607    -0.13510475    -2.12923216
H     -0.19022606    -3.89532938    -0.08412271
H      1.28104633    -2.96540565     0.18582477
H     -1.52623112    -2.14480712     1.11103632
H     -0.21914133    -2.67746890     2.16156470
H      1.10843368    -0.67882881     1.64913057
H     -0.50276746    -0.14240793     2.06373235
      17
Molecule       7733 -1702.16273284   CC1=CC(=O)CCN1
C     -0.11392903     1.48449485     0.07049958
C      0.00249105    -0.01116010    -0.01729852
C     -0.01721156    -0.68323986    -1.20194243
C     -0.02152373    -2.13579823    -1.26759367
O     -0.03404238    -2.77264519    -2.30740334
C     -0.09302373    -2.83874491     0.09497976
C      0.61193329    -2.03403610     1.18455581
N      0.10902580    -0.66373667     1.18384646
H      0.78609597     1.92300936     0.51906289
H     -0.25581832     1.92401063    -0.91710777
H     -0.96378075     1.76727125     0.70238742
H     -0.10231442    -0.13700105    -2.13307112
H     -1.15532533    -2.95506929     0.34875213
H      0.33651987    -3.83850985     0.00243580
H      0.44154017    -2.47068660     2.17281297
H      1.69853576    -2.04055210     0.99644335
H      0.37317610    -0.09427579     1.97307158
      17
Molecule       7734 -1689.76565577   CC1=CC(=O)CNC1
C     -0.00683345     1.51666477     0.03489214
C     -0.03964812     0.01846514    -0.02706594
C     -0.13156156    -0.66660792    -1.18008044
C     -0.04499394    -2.13734907    -1.23487303
O     -0.10687152    -2.75809198    -2.27859324
C      0.18568350    -2.83153990     0.10980307
N     -0.36761465    -2.11680825     1.25983327
C      0.05820197    -0.72167276     1.29277515
H      0.89933178     1.86306856     0.54828848
H     -0.03142581     1.96644480    -0.96022549
H     -0.85535967     1.90241883     0.61423381
H     -0.22414695    -0.16086855    -2.13771144
H     -0.22541762    -3.84288410     0.05948454
H      1.27230245    -2.93489583     0.24947850
H     -1.38118311    -2.14146098     1.19655869
H      1.10382230    -0.67788391     1.63990952
H     -0.52677617    -0.19404916     2.05553827
      16
Molecule       7735 -1623.40903946   CC1=CC(=O)COC1
C     -0.02171086     1.50475913     0.05231046
C     -0.04233340     0.00811451    -0.02619521
C     -0.15415221    -0.67669615    -1.17589195
C     -0.04008375    -2.14196283    -1.20687013
O     -0.05262463    -2.79262766    -2.23254716
C      0.18291262    -2.80509675     0.15209488
O     -0.37235850    -2.06662463     1.22294107
C      0.09060351    -0.73835785     1.27950589
H      0.88111619     1.85573166     0.56811587
H     -0.05056696     1.96109913    -0.93935525
H     -0.87531434     1.87581011     0.63331450
H     -0.26932452    -0.17868949    -2.13443922
H     -0.28989415    -3.78914635     0.15423907
H      1.27063392    -2.94995759     0.28726829
H      1.14798924    -0.69808394     1.60831212
H     -0.49921505    -0.24084919     2.05768222
      17
Molecule       7736 -1708.42213979   CC1=CC(=O)NCC1
C      0.03272274     1.51683892     0.03153359
C     -0.03699079     0.01883619    -0.00787684
C     -0.04090948    -0.68377965    -1.14831549
C     -0.01749001    -2.16581267    -1.19205543
O      0.13723725    -2.79192837    -2.22743374
N     -0.13755127    -2.78807385     0.03165296
C     -0.68876391    -2.09373507     1.18579736
C     -0.04943851    -0.71074350     1.31623634
H      0.90777278     1.84959298     0.60495040
H      0.09461617     1.94736760    -0.97056473
H     -0.84593891     1.93682071     0.53729852
H     -0.00124806    -0.20406030    -2.12030430
H     -0.26889120    -3.78705986    -0.03472375
H     -1.78150863    -1.97945532     1.09967257
H     -0.49361218    -2.69000770     2.08187979
H      0.98452642    -0.80366128     1.67913325
H     -0.59073262    -0.12822920     2.07012065
      16
Molecule       7737 -1640.56075578   CC1=CC(=O)OCC1
C     -0.03365385     1.52143781     0.04979718
C     -0.03504775     0.02446278    -0.01357721
C     -0.16562045    -0.66620915    -1.15411375
C     -0.02607456    -2.13584145    -1.22476567
O      0.11191370    -2.74059698    -2.25685382
O      0.00430457    -2.81530294    -0.04305434
C     -0.44941492    -2.13556470     1.13275448
C      0.15443650    -0.74414634     1.27017160
H      0.89648120     1.88736257     0.50321370
H     -0.13486787     1.97118680    -0.94045138
H     -0.85125025     1.88529159     0.68462074
H     -0.28354615    -0.17948517    -2.11573474
H     -1.54476768    -2.06260686     1.09997798
H     -0.17468100    -2.78273032     1.96845506
H      1.22534994    -0.80557273     1.50979383
H     -0.32173022    -0.22399242     2.10969184
      16
Molecule       7738 -1576.68405689   NC1=CC(=N)OCC1
N      0.04939721     1.38275551     0.13216878
C     -0.01966122     0.00708717     0.05491926
C     -1.16213482    -0.70340235     0.15037675
C     -1.19025971    -2.15373148     0.04770376
N     -2.28355133    -2.80206720    -0.03662977
O      0.01907404    -2.81155108    -0.01419406
C      1.15464761    -2.12093290     0.49931811
C      1.28975585    -0.72249463    -0.09469755
H      0.85417733     1.81821799    -0.29153759
H     -0.80918685     1.88740733    -0.03244711
H     -2.13025149    -0.22574120     0.24376343
H     -2.08198795    -3.80154626    -0.10016438
H      1.07906972    -2.04953159     1.59314735
H      2.01764239    -2.74455292     0.25375204
H      1.56807012    -0.78076571    -1.15548133
H      2.09035587    -0.18168511     0.42371395
      17
Molecule       7739 -1704.90118416   NC1=CC(=O)CCC1
N      0.05386941     1.36918092     0.18125438
C     -0.01338111     0.01107980     0.01628380
C     -1.18669401    -0.67257865    -0.00455115
C     -1.26442671    -2.12559033    -0.04508059
O     -2.32638804    -2.72734450    -0.05637850
C      0.06708264    -2.88055782    -0.04264956
C      1.19432338    -2.08059719    -0.70076997
C      1.32010580    -0.69317810    -0.06297750
H      0.87826029     1.85078973    -0.13868645
H     -0.80141762     1.89857419     0.11463998
H     -2.13568850    -0.14489849     0.03935652
H      0.32316446    -3.09256429     1.00546708
H     -0.09257612    -3.84563413    -0.52996169
H      2.14751843    -2.61356968    -0.62269157
H      0.98087393    -1.96411789    -1.77008552
H      2.02962855    -0.07222569    -0.62509844
H      1.72988223    -0.77733002     0.95356388
      16
Molecule       7740 -1575.37946470   NC1=CC(=O)CNC1
N      0.06527263     1.35911631     0.15820408
C     -0.01409795     0.00246929    -0.00894193
C     -1.18136050    -0.68530089    -0.05433713
C     -1.21613750    -2.13731442    -0.06375912
O     -2.24751348    -2.78750846    -0.03750166
C      0.14468496    -2.84038009    -0.05363874
N      1.17199478    -2.01352526    -0.68209197
C      1.31274665    -0.71890812    -0.03798495
H      0.88788242     1.83364693    -0.17834309
H     -0.78794410     1.89038061     0.07844560
H     -2.13867336    -0.17216954    -0.03979074
H      0.36888232    -3.09550763     1.00170078
H      0.04103539    -3.77990442    -0.60116841
H      2.06296839    -2.49681397    -0.67528894
H      2.04197569    -0.12093736    -0.60010258
H      1.68570091    -0.77137676     1.00561827
      15
Molecule       7741 -1509.70495119   NC1=CC(=O)COC1
N      0.06852672     1.35693515     0.15406229
C     -0.02608462     0.00449357    -0.01036967
C     -1.19289599    -0.68403096    -0.07047335
C     -1.20220043    -2.13499833    -0.05877214
O     -2.21240403    -2.81629481    -0.01363676
C      0.17640297    -2.80481533    -0.05760827
O      1.19577663    -1.99968918    -0.62925227
C      1.29316258    -0.73866927    -0.02550335
H      0.90662045     1.82440377    -0.15253349
H     -0.77462452     1.90465830     0.08028849
H     -2.15411053    -0.17837857    -0.07209275
H      0.43016883    -3.07918271     0.98183668
H      0.12461868    -3.72226771    -0.64644046
H      2.03702962    -0.17312901    -0.60006380
H      1.66934858    -0.81322298     1.01191461
      16
Molecule       7742 -1593.37204371   NC1=CC(=O)NCC1
N      0.04301167     1.40274537     0.07497846
C     -0.01464556     0.02775026     0.06652015
C     -1.16387964    -0.68222106     0.05872279
C     -1.18881305    -2.14817690     0.04087701
O     -2.21249627    -2.80150780    -0.09040463
N      0.05117239    -2.76778670     0.14192419
C      1.17951907    -2.06558746     0.72886629
C      1.31583128    -0.68620227     0.08277380
H      0.89695522     1.83145434    -0.24524475
H     -0.79093192     1.89984105    -0.19910806
H     -2.13410846    -0.20095822     0.00836165
H     -0.02598306    -3.75915199     0.31866977
H      1.06357388    -1.93974456     1.81798427
H      2.08947387    -2.64948418     0.56129003
H      1.67623255    -0.78884765    -0.95004886
H      2.05633452    -0.09313183     0.63049841
      15
Molecule       7743 -1526.44502129   NC1=CC(=O)OCC1
N      0.05371005     1.39412218    -0.08301631
C     -0.01648312     0.02724784    -0.06785599
C     -1.16883077    -0.67946104    -0.11848922
C     -1.20141254    -2.13619475    -0.03138746
O     -2.20085194    -2.78628723     0.14964266
O      0.00275618    -2.79791895    -0.11723974
C      1.11066213    -2.08660050    -0.66024899
C      1.29149732    -0.71766922    -0.01324424
H      0.90695240     1.83031741     0.22569034
H     -0.78526077     1.91590249     0.11737293
H     -2.13893878    -0.19624808    -0.12439535
H      1.98418602    -2.72193867    -0.49610987
H      0.97149535    -1.96442367    -1.74313002
H      2.07496495    -0.16228821    -0.54162248
H      1.61198868    -0.82358396     1.03165107
      18
Molecule       7744 -1813.42706430   CC1=CCCC(=O)C1
C      0.04995359     1.53435470     0.06068443
C     -0.01367274     0.03606715    -0.05699020
C      0.00825268    -0.59589894    -1.23306147
C     -0.04677835    -2.09161047    -1.39774831
C      0.37233299    -2.82960338    -0.11186309
C     -0.30208091    -2.22508427     1.10448095
O     -0.92422994    -2.87787060     1.90917275
C     -0.12879817    -0.71735586     1.25113191
H      0.90951966     1.84724374     0.66790408
H      0.13227479     2.01321913    -0.91844646
H     -0.84267143     1.93069735     0.56156061
H      0.06283394    -0.00691773    -2.14609247
H     -1.06196000    -2.39985308    -1.68720635
H      0.60062290    -2.40224965    -2.22603006
H      0.14582333    -3.89712502    -0.15225155
H      1.45671711    -2.71126371     0.01999258
H      0.77316906    -0.54444132     1.86063357
H     -0.96203378    -0.33977442     1.85573430
      17
Molecule       7745 -1711.39590717   CC1=CCCC(=O)N1
C      0.02980253     1.50906259     0.04154293
C     -0.06523427     0.01337793    -0.01130137
C     -1.19439344    -0.69278561     0.10429674
C     -1.16316268    -2.19874567     0.08401988
C      0.00777537    -2.70850952    -0.77123492
C      1.31816924    -1.98181030    -0.50022605
O      2.41523754    -2.49188963    -0.59764234
N      1.16523583    -0.64715312    -0.18661405
H      0.68153236     1.83488809     0.86237332
H      0.45165647     1.91399105    -0.88639112
H     -0.95499022     1.95296539     0.19618789
H     -2.13512289    -0.17404026     0.24270439
H     -1.07000077    -2.58653508     1.11018794
H     -2.10358233    -2.60312472    -0.30408234
H      0.18827796    -3.77697422    -0.64089541
H     -0.21787677    -2.54392282    -1.83385813
H      2.02639283    -0.12855943    -0.09325241
      17
Molecule       7746 -1706.79124268   CC1=CCNC(=O)C1
C      0.10317338     1.52466625     0.04699156
C     -0.02201981     0.02883927    -0.03723953
C     -0.01596350    -0.63000302    -1.19412862
C     -0.13793355    -2.11639962    -1.32064098
N     -0.26568945    -2.77881768    -0.03692805
C     -0.28420930    -2.21570076     1.20449136
O     -0.39703832    -2.88879494     2.21299211
C     -0.15692118    -0.69990197     1.27313801
H      0.97925389     1.81316550     0.64185601
H      0.19646797     1.98048388    -0.94207267
H     -0.76913959     1.96489595     0.54687410
H      0.08203117    -0.09216836    -2.13317185
H     -1.00653893    -2.36003521    -1.95340410
H      0.73944969    -2.51130332    -1.85776017
H     -0.35309530    -3.78472923    -0.02662393
H      0.69909357    -0.48372052     1.92671289
H     -1.02922411    -0.33434894     1.83183617
      16
Molecule       7747 -1598.51573883   CC1=CCNC(=O)N1
C      0.00990524     1.50186834     0.02420723
C     -0.04552438     0.00446697    -0.02996430
C     -1.16877327    -0.71646857    -0.08359496
C     -1.13708341    -2.21614994    -0.16431280
N      0.19318051    -2.71426688     0.17107119
C      1.36291790    -2.00434696     0.13502460
O      2.46315642    -2.50940910     0.26078754
N      1.19727536    -0.63473537    -0.03082649
H      0.57724234     1.90327006    -0.82438142
H     -0.99377003     1.92881377    -0.00211963
H      0.50759611     1.84531968     0.93945234
H     -2.13242292    -0.22468303    -0.09687007
H     -1.86367341    -2.65161789     0.53608718
H     -1.44227736    -2.55774945    -1.16977613
H      0.33842413    -3.70990272     0.21813625
H      2.04579805    -0.10267262     0.07007127
      17
Molecule       7748 -1686.96194346   CC1=CCOC(=N)C1
C     -0.14266952     1.50516523     0.09843775
C      0.00783946     0.02061743    -0.05383846
C      0.01243179    -0.61621055    -1.22228933
C      0.17850037    -2.10345249    -1.29268009
O     -0.30519425    -2.80359304    -0.13773866
C     -0.33252173    -2.20910666     1.08413279
N     -0.78663970    -2.81219335     2.10189596
C      0.19791067    -0.79760870     1.20091815
H      0.71596474     1.93449750     0.63047456
H     -0.22882352     2.00391692    -0.87040283
H     -1.03109475     1.75091718     0.69351872
H     -0.08596692    -0.08486617    -2.16434516
H     -0.38088914    -2.52171435    -2.13560901
H      1.23474620    -2.37661671    -1.44452319
H     -1.08807906    -3.75406063     1.84292368
H      1.27117930    -0.84924216     1.44150003
H     -0.28193430    -0.34165370     2.06955807
      16
Molecule       7749 -1636.55285280   CC1=CCOC(=O)C1
C      0.00512133     1.52726932     0.06262990
C      0.00615665     0.02970480    -0.04899706
C      0.05210044    -0.62173187    -1.20646654
C      0.05329717    -2.10924078    -1.32155205
O      0.00247610    -2.83645466    -0.08975892
C     -0.04724817    -2.26030878     1.13091872
O     -0.08898592    -2.96347282     2.10350591
C     -0.04849400    -0.74308049     1.23852831
H      0.86169069     1.87848356     0.65201547
H      0.04629291     2.00535443    -0.91924254
H     -0.89493260     1.88261316     0.58038098
H      0.09205001    -0.08590572    -2.15138030
H     -0.80390934    -2.44972870    -1.91873396
H      0.95391413    -2.45375022    -1.84835151
H      0.79440438    -0.47792592     1.89082329
H     -0.94094585    -0.47419069     1.81945974
      15
Molecule       7750 -1529.24747858   CC1=CCOC(=O)N1
C      0.03443133     1.51040808     0.05875943
C     -0.07362150     0.01748283     0.03091033
C     -1.20035707    -0.69513574     0.06517875
C     -1.08897874    -2.18810324     0.07198436
O      0.08524061    -2.65402569    -0.62941901
C      1.24837280    -1.97956527    -0.52072245
O      2.29640315    -2.47040766    -0.84963528
N      1.14163198    -0.68013111    -0.04556230
H      0.63949371     1.84208150     0.91151779
H      0.51600183     1.89075574    -0.85013100
H     -0.95284329     1.96695569     0.14418675
H     -2.17303288    -0.22408254     0.10153530
H     -1.05110268    -2.59204334     1.09572372
H     -1.92886055    -2.66591963    -0.43848940
H      2.00685291    -0.16617264    -0.10027929
      15
Molecule       7751 -1530.50626257   CC1=NCCC(=O)O1
C      0.05574494     1.45941270    -0.05427204
C     -0.14638815    -0.01959168     0.02395589
N     -1.23047415    -0.59771639    -0.26148242
C     -1.27947083    -2.04621415    -0.12363238
C      0.08364021    -2.69734126    -0.38574252
C      1.16063289    -2.00623510     0.41332466
O      2.10587492    -2.51655244     0.93497423
O      1.01256223    -0.63644098     0.49482035
H      0.87496350     1.69401678    -0.74147343
H     -0.86264197     1.93538010    -0.39517789
H      0.33658290     1.85306465     0.92771229
H     -1.63511180    -2.29105699     0.88715254
H     -2.02670460    -2.43962941    -0.81837326
H      0.10412765    -3.76216434    -0.14856106
H      0.34088537    -2.58383926    -1.44703788
      15
Molecule       7752 -1484.99739335   NC1=NCCC(=O)N1
N      0.02949486     1.34867831     0.16996983
C     -0.07712817    -0.02557251     0.00628087
N     -1.20539744    -0.61394641    -0.03562817
C     -1.16493394    -2.07176409    -0.01328883
C      0.01447676    -2.65130656    -0.80945592
C      1.32112634    -2.00577133    -0.39072341
O      2.40464416    -2.54386390    -0.37462105
N      1.16633093    -0.67316204    -0.03762134
H      0.71715343     1.79939570    -0.41947169
H     -0.87736374     1.79209103     0.11114967
H     -1.11292002    -2.42078185     1.02992969
H     -2.10725116    -2.45171165    -0.41823096
H      0.11297464    -3.73246873    -0.69315934
H     -0.12596300    -2.44336779    -1.87868211
H      2.00111935    -0.18567328     0.25587096
      18
Molecule       7753 -1810.23429612   CC1CC(=O)CC=C1
C     -0.08217810     1.56139938    -0.01590929
C      0.00948626     0.03007193     0.05353988
C      0.63057929    -0.55074919    -1.23619226
C      0.93736181    -2.03112259    -1.10260839
O      0.54259965    -2.85979150    -1.88849176
C      1.79701810    -2.40150564     0.10186269
C      1.58690291    -1.49091933     1.28373278
C      0.78313369    -0.42891206     1.26678169
H      0.91505964     2.00941051    -0.08880510
H     -0.66178522     1.88055829    -0.88778204
H     -0.56774924     1.96629657     0.87800375
H     -1.01828747    -0.35621210     0.13730764
H     -0.01593184    -0.39892138    -2.10389435
H      1.58150982    -0.02992901    -1.42081009
H      1.59521268    -3.44831019     0.35553185
H      2.85057228    -2.37403515    -0.21825740
H      2.11293167    -1.75670189     2.19746894
H      0.65765050     0.16115333     2.17222775
      17
Molecule       7754 -1707.27756252   CC1CC(=O)NC=C1
C     -0.02737335     1.57782890    -0.00229691
C      0.01483109     0.04529915     0.03108312
C      0.69101700    -0.52195511    -1.23180850
C      0.98138653    -2.01671367    -1.17724936
O      0.96973822    -2.75018967    -2.14373555
N      1.33314191    -2.47224851     0.07717592
C      1.30485897    -1.68433127     1.23314200
C      0.71341064    -0.48927171     1.25917325
H      0.98503689     1.99614381    -0.02355562
H     -0.56128738     1.93766531    -0.88756425
H     -0.53623483     1.97533735     0.88190542
H     -1.02719073    -0.31478113     0.04858077
H      0.10450278    -0.33187756    -2.13303734
H      1.66352198    -0.02612823    -1.36773851
H      1.62018061    -3.43784614     0.12584146
H      1.79049263    -2.12670464     2.09513143
H      0.70931823     0.08955170     2.17527402
      15
Molecule       7755 -1525.35754738   CC1CC(=O)OC=N1
C     -0.06175945     1.56605985    -0.00362017
C      0.08262007     0.04674200     0.05710744
C      0.69569455    -0.52970323    -1.22884475
C      0.99763707    -2.00156053    -1.08354861
O      0.87784323    -2.84494271    -1.91882097
O      1.50019528    -2.35617584     0.15713240
C      1.49657686    -1.42549568     1.17718865
N      0.87989228    -0.33111043     1.22653163
H      0.91694518     2.03978330    -0.13108122
H     -0.70278049     1.86297659    -0.83935717
H     -0.49945349     1.93871907     0.92547719
H     -0.91746949    -0.38979663     0.19996438
H      0.05561811    -0.39542666    -2.10240503
H      1.64767542    -0.01870320    -1.42949021
H      2.10274211    -1.78925499     2.00226732
      17
Molecule       7756 -1704.80329269   CC1NC(=O)CC=C1
C     -0.30222650     1.54376591     0.00244808
C      0.06604859     0.04890118     0.02459419
N      0.78483903    -0.31941079    -1.18777530
C      2.00758245    -0.91134149    -1.32555257
O      2.47635383    -1.16308568    -2.42069308
C      2.76019982    -1.23742129    -0.04274699
C      2.05182980    -0.87489558     1.22697850
C      0.85160451    -0.30642240     1.25256855
H      0.60116364     2.16007187    -0.00609929
H     -0.89510838     1.78334706    -0.88663892
H     -0.89763541     1.80523845     0.88276140
H     -0.87980235    -0.51836880     0.05413097
H      0.33497736    -0.12370611    -2.07147929
H      2.99568219    -2.30915878    -0.07236931
H      3.73422205    -0.73541104    -0.10923385
H      2.56322049    -1.10264207     2.15892619
H      0.37084730    -0.06299131     2.19552545
      16
Molecule       7757 -1596.07786454   CC1NC(=O)NC=C1
C      0.03095240     1.58710624    -0.01519575
C     -0.04330161     0.04941962     0.03464240
N      0.49031772    -0.55475001    -1.19022209
C      1.66179906    -1.24532750    -1.35458444
O      2.09292056    -1.59456195    -2.43774520
N      2.32098277    -1.54243484    -0.16840375
C      1.79464471    -1.24026924     1.08037467
C      0.68599979    -0.51413893     1.22452950
H      1.07141443     1.91819680    -0.07970030
H     -0.51359341     1.97569116    -0.88316150
H     -0.41733219     2.02051621     0.88499735
H     -1.10722195    -0.22630056     0.10417927
H      0.05765261    -0.30767026    -2.06661879
H      3.12618847    -2.13592047    -0.26985002
H      2.35001043    -1.63708523     1.92214970
H      0.30323511    -0.28774499     2.21084860
      17
Molecule       7758 -1685.90396250   CC1OC(=N)CC=C1
C      0.15914245     1.52892108    -0.12952314
C      0.00439193     0.02586678     0.10515100
O      0.34129774    -0.62412838    -1.13498101
C      1.02594884    -1.79981547    -1.20472941
N      0.95093967    -2.54065260    -2.22906020
C      1.96377210    -2.16063287    -0.07385020
C      1.68414608    -1.43705034     1.20686945
C      0.79437703    -0.45568224     1.28194746
H      1.20966766     1.78217071    -0.29743628
H     -0.42059844     1.83309925    -1.00470474
H     -0.20154636     2.08813587     0.73905265
H     -1.06191719    -0.18735894     0.28195742
H      0.29338153    -2.13858449    -2.90055277
H      1.92037989    -3.24585831     0.06178430
H      2.99009912    -1.95392101    -0.40937653
H      2.24299952    -1.74609713     2.08559275
H      0.59365881     0.05654092     2.21867213
      16
Molecule       7759 -1635.62978637   CC1OC(=O)CC=C1
C      0.17750135     1.48827263    -0.15823739
C     -0.03272862    -0.00028527     0.13136679
O      0.22839831    -0.71838103    -1.09217272
C      1.14581946    -1.69835709    -1.24703380
O      1.27350034    -2.20868208    -2.32672490
C      1.98563193    -2.12370943    -0.05236909
C      1.67454404    -1.42904199     1.23552468
C      0.75810155    -0.47343799     1.30954299
H      1.23251826     1.69246118    -0.36184824
H     -0.41378465     1.78730862    -1.02708620
H     -0.13386833     2.08960520     0.70140016
H     -1.10156364    -0.16447041     0.33017595
H      1.86994886    -3.21084950     0.04059056
H      3.03508805    -1.97881910    -0.34033306
H      2.22765644    -1.73831139     2.11792657
H      0.53506210     0.02593338     2.24796492
      15
Molecule       7760 -1527.52998516   CC1OC(=O)NC=C1
C      0.43081181     1.34867126    -0.19542080
C     -0.17096081    -0.01925930     0.13496146
O     -0.04816522    -0.88423104    -1.02910598
C      0.99584835    -1.72003316    -1.20691656
O      1.21792639    -2.23183591    -2.27315459
N      1.75721532    -1.97574946    -0.07802493
C      1.37447558    -1.57383749     1.20001061
C      0.42867403    -0.65164745     1.35690218
H      1.51330251     1.27072877    -0.33281527
H     -0.01548927     1.74846001    -1.11014829
H      0.23985314     2.04878609     0.62413270
H     -1.25433405     0.08853999     0.25457487
H      2.44947321    -2.69512584    -0.20480850
H      1.88689153    -2.06605482     2.01755299
H      0.10297498    -0.33049129     2.33678697
      16
Molecule       7761 -1622.24312687   OC1CC(=O)CC=C1
O     -0.14556068     1.45970396    -0.01550857
C      0.06365254     0.04940790    -0.04390788
C     -1.31787219    -0.59354326     0.13183274
C     -1.31082848    -2.07501673    -0.20061246
O     -1.75132647    -2.91661796     0.54486968
C     -0.72423600    -2.43012912    -1.56380431
C      0.36627930    -1.48937549    -2.00366511
C      0.71806558    -0.39709582    -1.32870065
H      0.71489438     1.89101403     0.00465015
H      0.70330847    -0.24387117     0.80613571
H     -1.70368475    -0.44625519     1.14168049
H     -1.98955426    -0.08827886    -0.57537110
H     -0.37618252    -3.46841945    -1.52747714
H     -1.54847019    -2.41955579    -2.29394998
H      0.89226977    -1.75314791    -2.91791203
H      1.53100011     0.22868343    -1.69168983
      15
Molecule       7762 -1519.80346107   OC1CC(=O)NC=C1
O      0.08198442     1.44862357     0.10790666
C      0.09550538     0.02815159     0.04195733
C     -1.33131337    -0.54790790     0.10341559
C     -1.45452219    -2.02624786    -0.24990292
O     -2.29858256    -2.76596849     0.20750501
N     -0.56188088    -2.45015793    -1.21530645
C      0.48412444    -1.66781519    -1.71176718
C      0.81780681    -0.49308795    -1.17358299
H     -0.30796249     1.77179659    -0.71256958
H      0.64399156    -0.27071357     0.94665289
H     -1.79123093    -0.38621188     1.07883833
H     -1.94471996    -0.01351764    -0.63767665
H     -0.67703919    -3.40222533    -1.52790457
H      1.01046322    -2.10207224    -2.55377436
H      1.64988511     0.07909853    -1.56482473
      17
Molecule       7763 -1698.34308270   CC1CC(=O)C=CN1
C     -0.17503555     1.53997817    -0.00029702
C      0.01406551     0.01481834     0.00382310
C      0.79659890    -0.48690665    -1.21896641
C      2.30199161    -0.18322926    -1.15940225
O      2.94549043     0.00134080    -2.17818306
C      2.87088128    -0.22472158     0.17752576
C      2.07097132    -0.37176917     1.26446372
N      0.71055910    -0.43630143     1.21527687
H      0.78920212     2.05644596     0.00195360
H     -0.72776037     1.85198820    -0.89185679
H     -0.74171203     1.86509561     0.87852508
H     -0.97406619    -0.45886032     0.00631381
H      0.70043053    -1.57877816    -1.28545579
H      0.38746585    -0.06653811    -2.14025117
H      3.94630616    -0.17740831     0.28807841
H      2.49357728    -0.46428083     2.26144364
H      0.22072221    -0.30395860     2.08594101
      18
Molecule       7764 -1814.41476421   CC1CC=CC(=O)C1
C     -0.00397014     1.57585881     0.00323522
C      0.01276859     0.04576688    -0.02129186
C      0.73272489    -0.50231749    -1.26410783
C      0.91849728    -1.99294902    -1.21287991
C      0.87106704    -2.70443357    -0.07927943
C      0.67741147    -2.06919993     1.24236296
O      0.58742130    -2.72361049     2.26204742
C      0.64348360    -0.54457771     1.24950848
H      1.01330055     1.97974310     0.06631568
H     -0.46928538     1.98232437    -0.90124579
H     -0.56459762     1.95048974     0.86560614
H     -1.02653478    -0.30907465    -0.06911049
H      0.18392682    -0.22927434    -2.17384210
H      1.72034216    -0.02347396    -1.36605903
H      1.10132288    -2.50053061    -2.15794346
H      0.98825158    -3.78362283    -0.07148633
H      1.68460511    -0.19674437     1.33505037
H      0.12570507    -0.21818514     2.15585609
      17
Molecule       7765 -1706.14741797   CC1CC=CC(=O)N1
C     -0.00800086     1.56462761     0.01299118
C      0.05472298     0.03950575    -0.00781263
C      0.64806609    -0.50613158    -1.31246880
C      0.96527842    -1.97275019    -1.19812714
C      1.21932662    -2.54085895    -0.01762014
C      1.24817161    -1.75601410     1.24394109
O      1.63187130    -2.22348503     2.30260304
N      0.85725620    -0.44174897     1.11596451
H      0.99466598     1.99515687    -0.07303444
H     -0.61874414     1.93407520    -0.81609982
H     -0.45747682     1.92687183     0.94386090
H     -0.97358911    -0.35167231     0.07584839
H     -0.05521006    -0.32583703    -2.13259987
H      1.56676465     0.04511931    -1.56485448
H      1.01457147    -2.55648971    -2.11386912
H      1.47320283    -3.58881583     0.09024017
H      0.75364978     0.03406018     2.00187486
      16
Molecule       7766 -1639.19278514   CC1CC=CC(=O)O1
C     -0.00672326     1.51274830     0.07713483
C      0.00163574     0.00094040    -0.07210275
C      0.84002128    -0.50295368    -1.24559828
C      0.98959903    -1.99449807    -1.16035406
C      0.88707904    -2.61658505     0.01573356
C      0.73916506    -1.86327054     1.28283768
O      0.89309860    -2.35901742     2.36930025
O      0.48389776    -0.53112310     1.18122764
H      1.00931530     1.88966682     0.22752606
H     -0.42465366     1.98077728    -0.81927988
H     -0.61256131     1.80554840     0.93800085
H     -1.02707032    -0.36341532    -0.20589687
H      0.35644327    -0.21339965    -2.18523665
H      1.82982797    -0.02336885    -1.24556625
H      1.19804397    -2.55274925    -2.06907310
H      0.99844625    -3.68774640     0.13237791
      17
Molecule       7767 -1682.44701283   CN1CC=CC(=O)C1
C      0.02270677     1.48252574    -0.00714060
N      0.02189854     0.03146717    -0.02337250
C      0.60887350    -0.50676603    -1.23747933
C      0.65972421    -2.00419499    -1.22858035
C      0.55938619    -2.72447272    -0.10662389
C      0.49096050    -2.06303687     1.20866974
O      0.42507607    -2.67760305     2.25319082
C      0.59766149    -0.53970522     1.18527948
H      1.04016047     1.91875384     0.01312452
H     -0.49053445     1.86318907    -0.89630083
H     -0.51586210     1.84086237     0.87541955
H      0.01372596    -0.16673157    -2.09507535
H      1.63915841    -0.12405134    -1.42066652
H      0.78965852    -2.49017313    -2.19216718
H      0.57505760    -3.80944457    -0.10432898
H      1.67208791    -0.28205128     1.31349456
H      0.07297951    -0.15080883     2.06217021
      16
Molecule       7768 -1627.36987923   OC1CC=CC(=O)C1
O     -0.07961548     1.45482698     0.04409604
C      0.04693171     0.04227657     0.01418505
C      0.74199356    -0.50388717     1.27050637
C      0.63504908    -2.00072718     1.36067831
C     -0.31447791    -2.70660801     0.73362727
C     -1.36725930    -2.06339892    -0.08439528
O     -2.20560142    -2.71323388    -0.67508167
C     -1.35927951    -0.53816046    -0.10943607
H      0.80250877     1.83867939     0.00701798
H      0.63233274    -0.27158185    -0.86576239
H      1.79672072    -0.20100398     1.28876326
H      0.27828205    -0.04063604     2.15377855
H      1.37449047    -2.51576430     1.96965571
H     -0.36745362    -3.78840239     0.80334695
H     -1.95758146    -0.18274683     0.74168480
H     -1.85476683    -0.19367165    -1.01949602
      19
Molecule       7769 -1817.75938968   CC1CC(C)N=CO1
C      0.00109013     1.54370318     0.08444117
C     -0.00325361     0.02958099    -0.03889577
C      0.75029241    -0.50622204    -1.25240606
C      0.79850948    -2.03942565    -1.20102934
C      1.74563007    -2.62934345    -2.24710260
N      1.19230327    -2.52755219     0.12461129
C      1.07859988    -1.74967107     1.11405021
O      0.58558451    -0.48968136     1.17461221
H      1.02664055     1.92391276     0.11638058
H     -0.51059472     1.99338167    -0.77189993
H     -0.51096447     1.85624193     0.99848307
H     -1.04025666    -0.33481187    -0.06914801
H      0.26817641    -0.15584808    -2.17141259
H      1.77225524    -0.10550238    -1.24506951
H     -0.21036043    -2.42915735    -1.40297385
H      2.76890584    -2.27712267    -2.07994420
H      1.75035143    -3.72004528    -2.17796986
H      1.44174471    -2.34092636    -3.25892689
H      1.40556054    -2.06086684     2.10535509
      20
Molecule       7770 -1925.79267488   CC1CC(O)CC=C1
C     -0.02487023     1.55523874    -0.01064172
C      0.01949858     0.01924678     0.00338456
C      0.66682854    -0.53715277    -1.27578207
C      0.96809113    -2.02659217    -1.15005948
O      1.46272304    -2.47176380    -2.40702722
C      1.97075647    -2.27142073    -0.01494334
C      1.60211632    -1.50320937     1.22884254
C      0.72687687    -0.49838744     1.23433807
H      0.98681731     1.97492265    -0.03082149
H     -0.56097379     1.92312815    -0.89166088
H     -0.53148726     1.94503476     0.87858437
H     -1.02382406    -0.33335193     0.04289707
H      0.01865628    -0.36816286    -2.14195000
H      1.60893495    -0.00895521    -1.47307063
H      0.02920898    -2.55229619    -0.90523055
H      1.67777443    -3.40668393    -2.32726158
H      2.03168205    -3.34523772     0.21207109
H      2.97106311    -1.98018170    -0.36695205
H      2.08082536    -1.80689915     2.15686424
H      0.49311948     0.00377586     2.17148365
      22
Molecule       7771 -2112.32237458   CC1CC=CC(C)C1
C     -0.01311604     1.57012858     0.00072757
C      0.02271464     0.03987801    -0.00340386
C      0.70884942    -0.50926782    -1.26676223
C      1.00416883    -1.98300188    -1.16912665
C      0.95190139    -2.67107445    -0.02958009
C      0.63099355    -2.05958947     1.31409066
C      1.53934484    -2.62790292     2.41527964
C      0.71112424    -0.52547259     1.24741535
H      1.00104719     1.98597261     0.03575771
H     -0.50015747     1.96019639    -0.89975703
H     -0.55933338     1.95294210     0.86943458
H     -1.01388526    -0.32768160    -0.00587808
H      0.08292752    -0.31330731    -2.14766054
H      1.64444834     0.04306204    -1.44964666
H      1.26647659    -2.49349039    -2.09344551
H      1.15831369    -3.74011711    -0.03747736
H     -0.40382309    -2.33664425     1.57382836
H      2.59148805    -2.40160999     2.20955394
H      1.28679673    -2.20107827     3.39176548
H      1.44044235    -3.71621089     2.48885880
H      1.76847412    -0.22274265     1.23943037
H      0.27057217    -0.09108515     2.15339288
      20
Molecule       7772 -1925.39546138   CC1CC=CC(C)O1
C      0.00583838     1.51466327     0.08627482
C      0.03837751    -0.00227018    -0.01776162
C      0.77462885    -0.51098131    -1.26427199
C      1.04588030    -1.98654487    -1.14301106
C      0.94505101    -2.61967311     0.02257803
C      0.61686920    -1.90008166     1.30651076
C      1.57812898    -2.26617530     2.43591103
O      0.67684435    -0.48890099     1.15768003
H      1.02367888     1.91104499     0.15684628
H     -0.47682656     1.95114417    -0.79365501
H     -0.54512090     1.82630541     0.97763876
H     -0.99536794    -0.38912205    -0.04899173
H      0.17163186    -0.30709534    -2.15865660
H      1.71439027     0.04479964    -1.39468916
H      1.31475892    -2.53101702    -2.04463092
H      1.10398742    -3.69258558     0.09665134
H     -0.40725201    -2.18566451     1.61735405
H      2.60483494    -2.01545523     2.15449088
H      1.31945089    -1.71151769     3.34181439
H      1.52525162    -3.33706809     2.65424647
      20
Molecule       7773 -1925.77886967   CC1CC=CC(O)C1
C      0.03806172     1.55938463     0.02663535
C      0.03769638     0.02870928     0.01123701
C      0.72838871    -0.52916911    -1.24671476
C      0.99405621    -2.00906994    -1.15595995
C      0.89836324    -2.70595422    -0.02416952
C      0.55703938    -2.09084819     1.31040555
O      1.33450249    -2.66859580     2.35934110
C      0.69162253    -0.56355655     1.26838474
H      1.06077357     1.95117346     0.08136716
H     -0.42513009     1.96618019    -0.87899577
H     -0.51364598     1.94797138     0.88889221
H     -1.00776925    -0.31233908    -0.01054971
H      0.11987031    -0.31498217    -2.13529853
H      1.67897813     0.00206824    -1.41419458
H      1.27158782    -2.51552183    -2.07820577
H      1.08174967    -3.77784312    -0.01050830
H     -0.47565318    -2.35414597     1.57866536
H      2.26151438    -2.52886007     2.13508571
H      1.76196051    -0.30832856     1.27238295
H      0.26090773    -0.13225806     2.17834429
      18
Molecule       7774 -1738.88709701   OC1CC=CC(O)C1
O     -0.12445890     1.43313547     0.05157836
C     -0.00285279     0.01773305     0.01953674
C      0.72643809    -0.52931976     1.25573029
C      0.55147441    -2.02009634     1.39421400
C     -0.37180776    -2.71309097     0.72809308
C     -1.37074385    -2.09021051    -0.21692019
O     -2.66265719    -2.67507030    -0.06398210
C     -1.41069107    -0.56403422    -0.06218876
H      0.76164569     1.80773096     0.08860172
H      0.55575684    -0.29434947    -0.87956774
H      1.79568087    -0.28003241     1.20849213
H      0.33576690    -0.01314177     2.14463771
H      1.22969694    -2.53553624     2.07039748
H     -0.45414656    -3.79062466     0.84817556
H     -1.09318799    -2.34285319    -1.24956031
H     -2.93729703    -2.52488670     0.84774230
H     -1.94770996    -0.31062273     0.86205258
H     -1.95993930    -0.11004133    -0.89134783
      20
Molecule       7775 -1928.99799325   CC1=CCCC(O)C1
C     -0.02071496     1.53552923     0.05573097
C     -0.01112907     0.03313112    -0.02309429
C     -0.02230722    -0.62586302    -1.18473973
C      0.00738372    -2.12670489    -1.31507422
C      0.37911232    -2.82039285     0.00263341
C     -0.36277223    -2.18285751     1.17107356
O     -0.03642652    -2.92027088     2.34283086
C      0.01957306    -0.70372787     1.29938298
H      0.84912637     1.90819707     0.61281504
H     -0.00875913     1.99396512    -0.93677886
H     -0.90805147     1.90007892     0.58995490
H     -0.05584793    -0.05798541    -2.11283906
H     -0.97314184    -2.48292521    -1.66593790
H      0.71573132    -2.41594261    -2.10160297
H      0.15080607    -3.88981468    -0.03715642
H      1.45628479    -2.72721850     0.18754620
H     -1.44651870    -2.24848668     0.97263365
H     -0.48433563    -2.50763093     3.08832831
H      1.02457973    -0.64346413     1.74273050
H     -0.65160931    -0.20456066     2.01395158
      20
Molecule       7776 -1926.08195674   CC1CC(C)=CCO1
C      0.02142301     1.52898183     0.05587172
C      0.03683051     0.00957276    -0.01214456
C      0.77657061    -0.53448363    -1.24056011
C      1.03463274    -2.01920819    -1.11886623
C      1.41081857    -2.75360848    -2.37487370
C      0.92277726    -2.61295686     0.06946337
C      0.58639217    -1.86012411     1.32673975
O      0.65981436    -0.45634380     1.17889701
H      1.04339308     1.91475340     0.12576149
H     -0.44897500     1.95011547    -0.83794908
H     -0.53277418     1.86758954     0.93527083
H     -1.00187415    -0.36499932    -0.04262569
H      0.18452066    -0.33053303    -2.14321951
H      1.72634322     0.00456076    -1.37180370
H      2.31546405    -2.32518569    -2.82615862
H      1.59725652    -3.81406633    -2.18428292
H      0.62043875    -2.67476965    -3.13274271
H      1.07603013    -3.68487694     0.17369608
H     -0.41758235    -2.15770182     1.68582660
H      1.29171527    -2.11782538     2.12657307
      22
Molecule       7777 -2115.44046913   CC1CCC=C(C)C1
C     -0.00483416     1.55979684     0.03256571
C      0.02321480     0.02981088    -0.00830057
C      0.69720034    -0.50436818    -1.27980637
C      0.61233853    -2.03444146    -1.35441038
C      0.93782490    -2.68693276    -0.03655596
C      1.00124187    -2.03955388     1.12966447
C      1.36234363    -2.73144864     2.41633954
C      0.71870661    -0.55634863     1.23138507
H      1.01110939     1.97135093    -0.00289234
H     -0.55930030     1.97030715    -0.81809836
H     -0.47888645     1.92654351     0.94967970
H     -1.01556125    -0.33222084    -0.00678803
H      0.24240333    -0.05531042    -2.17055050
H      1.75210185    -0.19653828    -1.27716952
H     -0.39516777    -2.33888344    -1.67757226
H      1.28967770    -2.41232227    -2.13125701
H      1.13320677    -3.75780423    -0.05774227
H      1.58237578    -3.79106219     2.25973225
H      2.24194721    -2.26732621     2.88227582
H      0.54955473    -2.65591908     3.15075144
H      1.66466286    -0.02030111     1.41205543
H      0.10777887    -0.36258508     2.12426266
      19
Molecule       7778 -1822.07163475   CC1CCN=C(C)O1
C      0.03640896     1.51730962     0.11001565
C      0.01180815     0.00518322    -0.03520689
C      0.74572413    -0.52460813    -1.26234958
C      0.75726968    -2.05470964    -1.20932315
N      1.12416808    -2.58595417     0.09789563
C      1.04851454    -1.82763383     1.11141983
C      1.46348418    -2.28676704     2.47893785
O      0.60954608    -0.53597986     1.15966170
H      1.06726562     1.88367962     0.13553081
H     -0.47941464     1.98686339    -0.73306224
H     -0.46011721     1.82285178     1.03504825
H     -1.03099490    -0.34472002    -0.06274138
H      0.26322893    -0.16066826    -2.17565824
H      1.77261411    -0.13895858    -1.25510711
H     -0.22934779    -2.45328944    -1.48464617
H      1.45961390    -2.45876524    -1.94721238
H      1.84710010    -3.30449870     2.42181333
H      2.23400097    -1.62216398     2.88297655
H      0.61308975    -2.24944291     3.16757220
      17
Molecule       7779 -1632.64597885   CC1CC(=N)OCO1
C      0.00398075     1.53351470     0.06461951
C      0.02928746     0.01637999     0.02546637
C      0.66136097    -0.55310864    -1.24924717
C      0.92177987    -2.03780182    -1.14229993
N      0.86463578    -2.80060926    -2.14897430
O      1.32211355    -2.48446318     0.08968514
C      0.77416585    -1.82041957     1.23422173
O      0.80113293    -0.43917287     1.14169363
H      1.02036228     1.93266879    -0.00579249
H     -0.58286600     1.92588566    -0.77097414
H     -0.44093279     1.88436046     0.99935663
H     -0.99669442    -0.37614909     0.13059473
H      0.04651019    -0.36826612    -2.13177175
H      1.62835616    -0.05632908    -1.40048411
H      1.11048737    -3.75520063    -1.87659811
H     -0.25793351    -2.18470731     1.37451674
H      1.39943274    -2.11537872     2.07818541
      18
Molecule       7780 -1754.93376915   CC1CC(=O)CCO1
C     -0.00635279     1.52860942     0.05864154
C      0.02085975     0.00878696     0.01429085
C      0.71053641    -0.53910612    -1.25591125
C      0.87202425    -2.04955673    -1.18009943
O      0.56570112    -2.79317857    -2.08227741
C      1.42748965    -2.53421452     0.14942820
C      0.68607100    -1.84703324     1.31220478
O      0.70151925    -0.44005965     1.17847556
H      1.01294265     1.92708319     0.05573538
H     -0.53967712     1.92874456    -0.80839839
H     -0.50730003     1.87238882     0.96736733
H     -1.01405341    -0.37580124     0.03701845
H      0.15244246    -0.28157942    -2.15953484
H      1.70927846    -0.08651259    -1.32074993
H      1.34793709    -3.62270928     0.20426197
H      2.48784650    -2.25621161     0.20272539
H     -0.35205421    -2.21593670     1.35860284
H      1.16637348    -2.07565059     2.26724033
      16
Molecule       7781 -1581.26926858   CC1CC(=O)OCO1
C      0.02721533     1.54505275     0.07433623
C      0.01922720     0.02733189     0.04287561
C      0.58638251    -0.56197146    -1.25089473
C      0.94149175    -2.04006991    -1.15591104
O      1.09511147    -2.74160464    -2.11604936
O      1.16846050    -2.54030826     0.08566388
C      0.73379167    -1.81642803     1.24842317
O      0.82674407    -0.44303366     1.12501545
H      1.04946035     1.92107762    -0.03013163
H     -0.57631522     1.94584825    -0.74528764
H     -0.38119483     1.91060630     1.01992032
H     -1.00972747    -0.34131941     0.19284289
H     -0.09236153    -0.43434977    -2.09743475
H      1.51936761    -0.04228226    -1.50319922
H     -0.30186059    -2.12962342     1.45807786
H      1.39528357    -2.12897910     2.05786281
      19
Molecule       7782 -1820.51666628   CC1CCCC(=N)O1
C      0.03483518     1.51533042     0.08824131
C      0.00215041     0.00390378    -0.07239965
C      0.76417396    -0.50261461    -1.29318285
C      0.80550377    -2.03203872    -1.28829037
C      1.44639797    -2.51391957     0.01839309
C      0.84602804    -1.86813803     1.24578739
N      0.73898148    -2.50180647     2.33719446
O      0.52715437    -0.54025410     1.16028158
H      1.06683990     1.86888380     0.17549478
H     -0.42781519     1.99921916    -0.77712145
H     -0.50849524     1.81673755     0.98742785
H     -1.04406822    -0.33074504    -0.15158253
H      0.27597772    -0.12082405    -2.19644065
H      1.78451583    -0.09721887    -1.27827705
H     -0.21480398    -2.42781446    -1.37391891
H      1.36630134    -2.41425839    -2.14668201
H      1.38447860    -3.59580692     0.14378771
H      2.51319975    -2.25042351     0.00688622
H      0.34883697    -1.88511408     3.05404607
      20
Molecule       7783 -1944.02182495   CC1CCCC(=O)C1
C     -0.01614676     1.56301456     0.02536440
C      0.01935213     0.03287507    -0.01713639
C      0.68635558    -0.49718544    -1.29663743
C      0.70385034    -2.03004977    -1.34049638
C      1.40771746    -2.62484290    -0.10488629
C      0.83295568    -2.06196087     1.18826191
O      0.48477911    -2.76527866     2.10840551
C      0.72457507    -0.54371127     1.23134164
H      0.99839643     1.97879821     0.01026032
H     -0.55647923     1.96986672    -0.83585787
H     -0.51009662     1.92438933     0.93320130
H     -1.01824279    -0.33226659    -0.00757027
H      0.16386768    -0.10321882    -2.17605661
H      1.71635460    -0.11514487    -1.35015643
H     -0.32738241    -2.40419795    -1.38110846
H      1.19819025    -2.38283084    -2.25175189
H      1.33779998    -3.71460028    -0.07325199
H      2.47398444    -2.35757037    -0.13834329
H      1.74562343    -0.13519685     1.27573661
H      0.21309457    -0.25839238     2.15449643
      19
Molecule       7784 -1837.90620869   CC1CCCC(=O)N1
C     -0.04362621     1.55628348     0.00622435
C      0.03708736     0.02938015    -0.02151229
C      0.67999599    -0.50087556    -1.30473466
C      0.93027844    -2.00680082    -1.19964656
C      1.89386998    -2.29695240    -0.04411600
C      1.55801262    -1.57140675     1.25531159
O      1.99260831    -1.93882923     2.33178616
N      0.78526371    -0.44575528     1.14237880
H      0.95617681     1.99769115    -0.05456101
H     -0.63949535     1.92285188    -0.83524489
H     -0.51720415     1.91085564     0.92828608
H     -0.99142868    -0.36670996     0.02479227
H      0.02435567    -0.26621597    -2.14957230
H      1.63026460     0.02218013    -1.47626084
H     -0.02367577    -2.52291091    -1.03017365
H      1.33549344    -2.40000574    -2.13757431
H      1.95264943    -3.36197219     0.19252411
H      2.91083160    -1.98565059    -0.31676437
H      0.57073345    -0.02298035     2.03562116
      18
Molecule       7785 -1769.42421781   CC1CCCC(=O)O1
C      0.01396697     1.49843992     0.10155583
C     -0.03476741    -0.00762806    -0.10547057
C      0.79671425    -0.49633173    -1.28495897
C      0.80838615    -2.02394681    -1.30907052
C      1.40561577    -2.53752115     0.00295144
C      0.90491889    -1.84232756     1.26323810
O      1.02204263    -2.32677445     2.35623561
O      0.38059008    -0.59724107     1.15167244
H      1.04431314     1.83116041     0.26040319
H     -0.38843177     2.01466763    -0.77537120
H     -0.57711644     1.78253884     0.97554288
H     -1.07832872    -0.31788147    -0.26120183
H      0.37115020    -0.08508424    -2.20637578
H      1.82057864    -0.10928875    -1.19850178
H     -0.21756699    -2.39500567    -1.42770349
H      1.38093413    -2.40531974    -2.16004029
H      1.25115857    -3.60890015     0.14858167
H      2.49298431    -2.38291375     0.00002285
      19
Molecule       7786 -1836.47736963   CC1CCNC(=O)C1
C     -0.02334700     1.56796450     0.01774293
C      0.01600320     0.03799601    -0.01698125
C      0.69664207    -0.49968064    -1.28069803
C      0.61417692    -2.02438164    -1.33022408
N      1.04445078    -2.61475899    -0.06963304
C      0.99722612    -2.03905121     1.17197556
O      1.20673390    -2.68514912     2.18255845
C      0.73580506    -0.53662841     1.21180582
H      0.98987085     1.98606259    -0.01211317
H     -0.57655758     1.97082409    -0.83719132
H     -0.50488805     1.93179527     0.93129274
H     -1.02000091    -0.33200429    -0.01193488
H      0.22932339    -0.08956013    -2.18235509
H      1.74835733    -0.18457356    -1.28906299
H     -0.41941594    -2.32553334    -1.56310199
H      1.24704533    -2.41536654    -2.13492191
H      1.18958649    -3.61406607    -0.03930169
H      1.71681760    -0.05280208     1.32019023
H      0.19153441    -0.33355128     2.13790854
      18
Molecule       7787 -1725.11138163   CC1CCNC(=O)N1
C      0.00089079     1.56756128     0.00393408
C      0.05301435     0.04037303    -0.01358217
C      0.70099623    -0.50923531    -1.28652201
C      0.85372027    -2.02636232    -1.18978915
N      1.56153651    -2.36025593     0.03419891
C      1.42132478    -1.67966694     1.22545171
O      1.84892834    -2.11621030     2.28076231
N      0.81987032    -0.44127119     1.12938950
H      1.00847546     1.98849719    -0.07021086
H     -0.59903450     1.94178950    -0.83124119
H     -0.45391441     1.93433251     0.93055144
H     -0.98282672    -0.33883844     0.03153499
H      0.08930198    -0.25054147    -2.15581920
H      1.68723705    -0.04899680    -1.41475789
H     -0.14003269    -2.50167674    -1.23038641
H      1.42462885    -2.40620899    -2.04379141
H      1.90099131    -3.29988631     0.16235090
H      0.64318852    -0.02848572     2.03216507
      17
Molecule       7788 -1658.24899269   CC1CCNC(=O)O1
C      0.00893894     1.50667723     0.08184011
C      0.02956359    -0.00767761    -0.04529554
C      0.77022202    -0.51864382    -1.27483165
C      0.73669385    -2.04344709    -1.27135798
N      1.05988911    -2.52131508     0.06234307
C      1.07127218    -1.80096900     1.22770384
O      1.43296315    -2.25860088     2.28356475
O      0.66340139    -0.50569939     1.14953098
H      1.02813500     1.90463597     0.08891613
H     -0.53605948     1.95183293    -0.75597327
H     -0.48046243     1.80167554     1.01322044
H     -1.00263026    -0.38901186    -0.06201875
H      0.30576126    -0.13382952    -2.18731422
H      1.80428451    -0.15736020    -1.24137235
H     -0.25920819    -2.39482873    -1.58016853
H      1.45819326    -2.45068177    -1.98850260
H      1.35833501    -3.47455951     0.18754372
      19
Molecule       7789 -1817.98529308   CC1CCOC(=N)C1
C     -0.02365125     1.56844636     0.01976598
C      0.01660091     0.04037317    -0.03643448
C      0.78229083    -0.48715582    -1.25452009
C      0.77858666    -2.00949432    -1.25433942
O      1.27183883    -2.58150360    -0.03343194
C      0.85949743    -2.05449637     1.16066683
N      0.74733961    -2.77533125     2.19563048
C      0.66390896    -0.55703150     1.22270739
H      0.98886116     1.98538701     0.07447076
H     -0.50871857     1.98448055    -0.86946118
H     -0.57496864     1.91848454     0.89860865
H     -1.01679669    -0.33104176    -0.10109296
H      0.33277766    -0.13310580    -2.18959493
H      1.81589945    -0.11755232    -1.23023712
H     -0.24177650    -2.38265191    -1.42527506
H      1.41998905    -2.41692114    -2.03978219
H      0.95419682    -3.74903641     1.96024957
H      1.65923976    -0.10556682     1.34742227
H      0.09555162    -0.33101892     2.12684967
      17
Molecule       7790 -1634.67848202   CC1CCOC(=N)O1
C     -0.00859666     1.50468514     0.08820349
C     -0.00625998    -0.00269130    -0.09976597
C      0.85776161    -0.49377184    -1.25094343
C      0.86439561    -2.01073683    -1.20647608
O      1.25627688    -2.49132122     0.08412520
C      0.87732481    -1.84515128     1.22253265
N      0.96897232    -2.37565567     2.36455996
O      0.47145890    -0.56113213     1.13720826
H      1.01058406     1.87382398     0.23588846
H     -0.43627333     1.99442223    -0.79172187
H     -0.60313546     1.77631053     0.96377523
H     -1.03828257    -0.35521046    -0.25108982
H      0.45590966    -0.14626115    -2.20798286
H      1.87574001    -0.10289509    -1.14329048
H     -0.13303923    -2.40620076    -1.44545375
H      1.57877067    -2.44658673    -1.90878175
H      1.33522474    -3.32046669     2.26735328
      18
Molecule       7791 -1766.83511374   CC1CCOC(=O)C1
C     -0.01270743     1.58150001     0.00561818
C      0.00122001     0.05273562    -0.05811019
C      0.80404589    -0.48905906    -1.24268506
C      0.71986742    -2.00726111    -1.26827294
O      1.09651922    -2.63705353    -0.03169576
C      0.87907194    -2.05729790     1.17483123
O      0.99907175    -2.72123898     2.16830780
C      0.58430846    -0.56260625     1.22028720
H      1.00528563     1.97895541     0.09348987
H     -0.46304620     2.01050621    -0.89543540
H     -0.58401717     1.93761027     0.86912839
H     -1.03567256    -0.29684573    -0.16866130
H      0.42191813    -0.10189882    -2.19411940
H      1.85157168    -0.17065051    -1.16022022
H     -0.30437844    -2.32450047    -1.50608889
H      1.38503769    -2.43772590    -2.02120594
H      1.54768118    -0.08209552     1.44426460
H     -0.05017707    -0.39064285     2.09332128
      17
Molecule       7792 -1657.04793957   CC1CCOC(=O)N1
C     -0.01627859     1.56227456     0.02364897
C      0.01306545     0.03552000    -0.03897082
C      0.73591566    -0.50075882    -1.27320112
C      0.98410959    -1.98880798    -1.08856318
O      1.79657888    -2.24223390     0.06230362
C      1.55506352    -1.56247164     1.21596911
O      2.11154293    -1.88600672     2.23560324
N      0.68173368    -0.50834988     1.13880920
H      0.99960982     1.96937980     0.03256340
H     -0.54993041     1.97000565    -0.84032999
H     -0.53208133     1.90843593     0.92591587
H     -1.02725774    -0.32724896    -0.06884363
H      0.13450939    -0.32386993    -2.16998609
H      1.69510562     0.01447141    -1.40066068
H      0.03365383    -2.53118865    -0.98772587
H      1.53176136    -2.41959348    -1.92978979
H      0.53223541    -0.06046763     2.02919173
      16
Molecule       7793 -1588.35887056   CC1CCOC(=O)O1
C      0.02588676     1.50646406     0.10474760
C     -0.02298989     0.00358549    -0.11211177
C      0.86026657    -0.50419079    -1.23877481
C      0.83090933    -2.01952876    -1.20178005
O      1.19840720    -2.51439426     0.09358093
C      0.93071806    -1.83325584     1.23016762
O      1.19859372    -2.30177158     2.29544733
O      0.38130511    -0.60280042     1.13743714
H      1.05265281     1.83438761     0.29180914
H     -0.35425815     2.02783418    -0.77898216
H     -0.58698224     1.78578516     0.96510078
H     -1.06051430    -0.30777464    -0.29961474
H      0.49245738    -0.14216042    -2.20377916
H      1.88484436    -0.13854362    -1.10574752
H     -0.17048183    -2.39589408    -1.44863535
H      1.54343511    -2.46886393    -1.89716706
      18
Molecule       7794 -1692.56058295   CC1CNCC(=N)O1
C      0.04110777     1.51877235     0.08869507
C     -0.01011821     0.00848455    -0.07192097
C      0.77341075    -0.51242349    -1.27518805
N      0.86195529    -1.96920267    -1.30038827
C      1.45683759    -2.45695278    -0.05677354
C      0.88491860    -1.86002815     1.21600675
N      0.87119814    -2.51905113     2.29645587
O      0.48674004    -0.55396992     1.16522504
H      1.07672583     1.85921754     0.18488323
H     -0.40856160     2.00963158    -0.77981191
H     -0.50583126     1.82721481     0.98320908
H     -1.05767408    -0.31703759    -0.17375707
H      0.30118467    -0.15739691    -2.19736896
H      1.79434159    -0.10758973    -1.25116131
H     -0.06964371    -2.36199186    -1.40661742
H      1.37588717    -3.54278339     0.00634417
H      2.52872861    -2.21365501    -0.07826061
H      0.49725176    -1.94050656     3.05292034
      19
Molecule       7795 -1815.78963745   CC1CNCC(=O)C1
C     -0.00270592     1.56976424     0.01876079
C      0.00777189     0.03942160    -0.01578979
C      0.69633355    -0.50961954    -1.27994573
N      0.75912063    -1.96920459    -1.34655125
C      1.42420948    -2.55802481    -0.17857652
C      0.85024499    -2.06712662     1.15137218
O      0.54387935    -2.81798539     2.04869700
C      0.68348353    -0.55609319     1.23993319
H      1.01863900     1.96869184     0.01698704
H     -0.52414675     1.98274739    -0.85121461
H     -0.50336964     1.94279331     0.91795095
H     -1.03414352    -0.31354987    -0.03311300
H      0.18255851    -0.14534293    -2.17653899
H      1.72642066    -0.12630144    -1.32818346
H     -0.18276515    -2.34416240    -1.41435885
H      1.35549613    -3.64779025    -0.21514196
H      2.49006255    -2.28755048    -0.21859059
H      1.69171110    -0.12274286     1.33138122
H      0.13699815    -0.31400086     2.15575094
      18
Molecule       7796 -1710.14528080   CC1CNCC(=O)N1
C     -0.04689330     1.55699472     0.00830872
C      0.02901330     0.03030891    -0.01026625
C      0.69781105    -0.50772417    -1.28281856
N      0.98172283    -1.93656659    -1.22534614
C      1.87155977    -2.25229744    -0.10972911
C      1.58679159    -1.54883264     1.22102940
O      2.09336749    -1.91817232     2.26449091
N      0.77007624    -0.45425269     1.15278916
H      0.95498124     1.99482270    -0.04418424
H     -0.63296533     1.92208733    -0.84082176
H     -0.52872085     1.91758311     0.92351226
H     -0.99987063    -0.36729602     0.02163647
H      0.05715145    -0.29652080    -2.14502780
H      1.64733018     0.02082814    -1.44269072
H      0.11096723    -2.44870149    -1.12028844
H      1.86765717    -3.32769291     0.08218664
H      2.90260312    -1.99156851    -0.38616325
H      0.57558308    -0.03239866     2.05120690
      17
Molecule       7797 -1641.52461032   CC1CNCC(=O)O1
C      0.00794336     1.50008612     0.10659328
C     -0.04229311    -0.00549057    -0.10060463
C      0.80928580    -0.50153331    -1.26518245
N      0.87374936    -1.95733759    -1.32242183
C      1.41369511    -2.48715131    -0.07527305
C      0.96820299    -1.81864048     1.22719769
O      1.18826780    -2.30459283     2.30331657
O      0.36533955    -0.60886202     1.15376974
H      1.03785295     1.83121166     0.27145896
H     -0.38933527     2.01813285    -0.77175455
H     -0.58739529     1.78497415     0.97735641
H     -1.08299520    -0.31888699    -0.27097544
H      0.40101105    -0.11338259    -2.20401604
H      1.83214160    -0.11333582    -1.16788976
H     -0.05895575    -2.32916366    -1.47556740
H      1.19341529    -3.55306954     0.01442358
H      2.50947018    -2.40124638    -0.09099704
      17
Molecule       7798 -1626.94756536   CC1COCC(=N)O1
C      0.01347328     1.50695235     0.07441456
C     -0.02503312    -0.00248874    -0.08894238
C      0.81846393    -0.51541771    -1.24538985
O      0.80490487    -1.92805248    -1.26012803
C      1.41936682    -2.44215062    -0.09489611
C      0.87571063    -1.85843472     1.19538582
N      0.94003517    -2.52485733     2.26795857
O      0.42979181    -0.57162154     1.16122618
H      1.04159619     1.85586259     0.21101358
H     -0.40899326     1.99700312    -0.80799121
H     -0.56936192     1.80742342     0.94852726
H     -1.05795127    -0.34333359    -0.24369133
H      0.39835439    -0.17865060    -2.19730141
H      1.85046270    -0.13314607    -1.16195368
H      1.26832409    -3.52140532    -0.08380608
H      2.50551275    -2.24651484    -0.11960067
H      0.59182554    -1.96721156     3.05112877
      18
Molecule       7799 -1749.76873871   CC1COCC(=O)C1
C     -0.00507400     1.56232410    -0.00219978
C      0.00132495     0.03239538    -0.03620315
C      0.75030208    -0.50993164    -1.25751584
O      0.70245667    -1.92509784    -1.31000679
C      1.37286769    -2.54157726    -0.22739573
C      0.87365864    -2.06493835     1.13798709
O      0.74327286    -2.82480638     2.06761900
C      0.62024247    -0.56851676     1.24167758
H      1.01555845     1.96046646     0.04268535
H     -0.48852784     1.97803556    -0.89229219
H     -0.54403904     1.93294525     0.87525893
H     -1.03319848    -0.32635741    -0.11620400
H      0.28992542    -0.15782348    -2.18539662
H      1.79869328    -0.15966093    -1.24589488
H      1.21616633    -3.61873042    -0.30926138
H      2.46088006    -2.34451889    -0.27598650
H      1.60410041    -0.10140522     1.40880277
H      0.01809784    -0.37311996     2.13328921
      17
Molecule       7800 -1644.64019484   CC1COCC(=O)N1
C     -0.07644155     1.53922324    -0.00485255
C      0.02279009     0.01461367    -0.01844396
C      0.73830096    -0.50580918    -1.26461078
O      0.93533831    -1.90118785    -1.17760774
C      1.84079668    -2.23503893    -0.14314493
C      1.58011738    -1.54744573     1.19734566
O      2.11754283    -1.93341226     2.21793761
N      0.75567199    -0.46196196     1.15189542
H      0.91800503     1.99550358    -0.03447003
H     -0.65126583     1.89437094    -0.86563215
H     -0.58494566     1.88922516     0.89953369
H     -0.99263622    -0.40986008    -0.01631193
H      0.12737797    -0.32392102    -2.15272266
H      1.70072286     0.01964323    -1.38905710
H      1.77630860    -3.31336518     0.01513370
H      2.87851068    -1.99959740    -0.43283187
H      0.55818056    -0.04567660     2.05188378
      16
Molecule       7801 -1576.06156750   CC1COCC(=O)O1
C     -0.02042701     1.49068600     0.09160691
C     -0.04604886    -0.01455925    -0.11334543
C      0.85438732    -0.49848199    -1.23720151
O      0.82830079    -1.91000464    -1.29060346
C      1.38309110    -2.46781841    -0.11975711
C      0.96372920    -1.81553931     1.19605858
O      1.21977226    -2.32155177     2.25395350
O      0.34521287    -0.61703173     1.14715690
H      0.99879346     1.83903535     0.28429502
H     -0.40459352     2.00240984    -0.79605253
H     -0.64323329     1.76489266     0.94628227
H     -1.06849899    -0.35409312    -0.32160687
H      0.48543766    -0.13292754    -2.19925880
H      1.88236161    -0.12466469    -1.09277126
H      1.08958381    -3.51877218    -0.07875007
H      2.48519992    -2.43093110    -0.14464302
      17
Molecule       7802 -1634.80649395   CC1OCCC(=N)O1
C      0.07790314     1.49651796     0.04129840
C      0.03774412    -0.01047057    -0.06082497
O      0.77037053    -0.41751370    -1.17200136
C      0.77564051    -1.83482561    -1.29046629
C      1.47024042    -2.43652295    -0.06955563
C      0.91795658    -1.86182674     1.21366839
N      0.86959606    -2.53665460     2.28221451
O      0.56909595    -0.53829449     1.17211242
H      1.11544081     1.83004384     0.11901685
H     -0.37487054     1.93899504    -0.84884329
H     -0.47086814     1.82506798     0.92629859
H     -0.99771494    -0.38556555    -0.14375503
H     -0.25746907    -2.20750974    -1.37843624
H      1.30540800    -2.07325178    -2.21507028
H      1.38483485    -3.52390861    -0.03659832
H      2.53570386    -2.18105401    -0.11524928
H      0.50164832    -1.95811964     3.04109758
      16
Molecule       7803 -1583.49943723   CC1OCCC(=O)O1
C      0.07204352     1.48363936     0.06089293
C      0.00897138    -0.01886658    -0.08737750
O      0.79910238    -0.41190129    -1.15994673
C      0.79018800    -1.82515586    -1.30620471
C      1.45049433    -2.45229872    -0.08119596
C      0.98445047    -1.83510670     1.23071527
O      1.13634926    -2.36460338     2.29617756
O      0.44482322    -0.59216133     1.16946159
H      1.10976628     1.79414880     0.20411640
H     -0.32392852     1.95993760    -0.83899402
H     -0.51725517     1.79676366     0.92494341
H     -1.02616793    -0.36954656    -0.23591289
H     -0.24459758    -2.18354693    -1.42388249
H      1.33572309    -2.05467107    -2.22390868
H      1.28843377    -3.53107664    -0.02401086
H      2.53360486    -2.28865783    -0.12376861
      19
Molecule       7804 -1812.51717557   CN1CCCC(=O)C1
C     -0.00924916     1.46444575     0.01558381
N      0.01494519     0.01246846    -0.03050550
C      0.68653947    -0.49716887    -1.21977342
C      0.49935779    -2.01050133    -1.33089004
C      1.04464170    -2.72491831    -0.08382544
C      0.55615343    -2.07524771     1.19967557
O      0.22805868    -2.70565666     2.17629438
C      0.56831422    -0.54783432     1.19867499
H      1.00056911     1.91418464     0.08260333
H     -0.49576469     1.85528081    -0.88345990
H     -0.58310671     1.79781028     0.88592296
H      0.25220989    -0.00178424    -2.09446121
H      1.76972336    -0.25042234    -1.21698921
H     -0.56967008    -2.22361967    -1.43926723
H      1.00173405    -2.38503405    -2.22863228
H      0.79534049    -3.78820085    -0.05916150
H      2.14214506    -2.64402335    -0.07524333
H      1.62303972    -0.22939453     1.36146548
H     -0.01127558    -0.20472878     2.05937540
      18
Molecule       7805 -1705.65858809   CN1CCNC(=O)C1
C     -0.02258416     1.47050458     0.02145836
N     -0.02928731     0.01790310    -0.00185038
C     -1.36029562    -0.54047763    -0.17517005
C     -1.24209109    -2.03152003    -0.46764282
N     -0.42102966    -2.67263402     0.54699667
C      0.55456961    -2.06115673     1.27870193
O      1.30417657    -2.67445787     2.01501612
C      0.61107939    -0.53862466     1.18308754
H      1.00738418     1.83190019     0.10189151
H     -0.44821902     1.85925708    -0.90881194
H     -0.59705834     1.89416678     0.86763984
H     -2.00046952    -0.38093316     0.71583132
H     -1.84844101    -0.04842487    -1.02207894
H     -2.23664442    -2.49123509    -0.46782473
H     -0.80666846    -2.16807480    -1.46734730
H     -0.40416297    -3.68117920     0.59688565
H      1.66774491    -0.25858867     1.20303169
H      0.16170020    -0.15231108     2.12122998
      18
Molecule       7806 -1686.98704384   CN1CCOC(=N)C1
C     -0.00593367     1.46657012     0.01037324
N      0.00983483     0.01501761    -0.04280517
C      0.77242548    -0.50073926    -1.16728161
C      0.57505438    -2.00418198    -1.23515123
O      0.93204024    -2.66185324    -0.01122531
C      0.58651145    -2.07116029     1.16802057
N      0.43892057    -2.73655157     2.23357799
C      0.51755227    -0.55910787     1.19704490
H      1.00141972     1.90602130     0.14308679
H     -0.43304794     1.86558505    -0.91472026
H     -0.63036717     1.79770887     0.84583184
H      0.40203289    -0.05314936    -2.09595577
H      1.85212891    -0.26076619    -1.08775058
H     -0.47579894    -2.22627158    -1.45858003
H      1.20470899    -2.45442315    -2.00642026
H      0.57588992    -3.73192478     2.04345406
H      1.54174993    -0.19158867     1.42074969
H     -0.11880161    -0.27160796     2.03570999
      17
Molecule       7807 -1636.04017756   CN1CCOC(=O)C1
C      0.01254896     1.48518901    -0.01047642
N     -0.00006239     0.03326149    -0.06469067
C      0.78610188    -0.51128493    -1.15677890
C      0.50546088    -1.99903786    -1.24585512
O      0.75777879    -2.69101127    -0.01177539
C      0.60399905    -2.06974764     1.17781381
O      0.67875655    -2.70295187     2.19454851
C      0.43055660    -0.55448129     1.19354441
H      1.02250551     1.90311928     0.16296596
H     -0.37071176     1.89371771    -0.95029961
H     -0.63718325     1.82838415     0.80063243
H      0.48165015    -0.03992395    -2.09724954
H      1.87255062    -0.33053822    -1.03040529
H     -0.54325063    -2.16191155    -1.51805575
H      1.14385807    -2.48229179    -1.98972950
H      1.40939648    -0.15252020     1.52924810
H     -0.28751245    -0.32568905     1.98556097
      18
Molecule       7808 -1757.40992151   OC1CCCC(=O)C1
O     -0.07786713     1.44788396    -0.02497727
C      0.00004814     0.03098077     0.00918552
C     -1.42828560    -0.50435979     0.07194721
C     -1.44981597    -2.03788836     0.07648378
C     -0.72859674    -2.62341843    -1.15428767
C      0.67260422    -2.04623345    -1.29948509
O      1.65486544    -2.73390064    -1.45141114
C      0.74152100    -0.52468241    -1.22368568
H      0.81859163     1.79877518    -0.03331740
H      0.53677352    -0.29730840     0.91556114
H     -1.92021141    -0.10598004     0.96460252
H     -1.97974688    -0.11795906    -0.79509271
H     -0.96440990    -2.40990471     0.98797475
H     -2.48160789    -2.40121151     0.10521114
H     -0.65452653    -3.71228973    -1.11036212
H     -1.29384775    -2.36000755    -2.05971391
H      0.25347040    -0.10798235    -2.11540942
H      1.79274288    -0.22155129    -1.23564292
      17
Molecule       7809 -1649.64332783   OC1CCNC(=O)C1
O     -0.06712324     1.44797097     0.00956503
C      0.00684462     0.03025028     0.01987641
C     -1.41827817    -0.50554721     0.05505079
C     -1.40315079    -2.03038857     0.14499159
N     -0.51648760    -2.61001035    -0.85686933
C      0.58262536    -2.02410314    -1.42543546
O      1.37093887    -2.65814080    -2.10138171
C      0.72169093    -0.51700987    -1.21878673
H      0.82807831     1.79491133    -0.06265940
H      0.53467815    -0.31535810     0.92566362
H     -1.95611732    -0.09033126     0.91182190
H     -1.93869696    -0.18086366    -0.85324931
H     -1.09196008    -2.33615732     1.15578302
H     -2.41270793    -2.42571476    -0.00919673
H     -0.55357249    -3.60937958    -0.99973356
H      0.29790816    -0.02561053    -2.10388359
H      1.79247442    -0.29297831    -1.21079297
      17
Molecule       7810 -1631.17446914   OC1CCOC(=N)C1
O     -0.06538771     1.44961418    -0.00312564
C     -0.01072404     0.03358671     0.02644166
C     -1.43786711    -0.49262149    -0.03023092
C     -1.41843011    -2.01563291    -0.03663691
O     -0.60243823    -2.57308706    -1.07930388
C      0.63489583    -2.03622257    -1.30832654
N      1.60110367    -2.74341359    -1.71845488
C      0.76491372    -0.53603406    -1.16664882
H      0.83662392     1.78644026     0.00706659
H      0.45815643    -0.31262632     0.96354123
H     -2.01401727    -0.13767669     0.83006065
H     -1.92198459    -0.11099704    -0.93639904
H     -1.05413259    -2.39525319     0.92867297
H     -2.41625347    -2.42721421    -0.20296862
H      1.30849514    -3.72122224    -1.78494517
H      0.35324616    -0.07275369    -2.07320752
H      1.82921161    -0.29309244    -1.12418309
      16
Molecule       7811 -1579.79650386   OC1CCOC(=O)C1
O     -0.08845062     1.46550564    -0.02135650
C     -0.02552534     0.05121600     0.05137785
C     -1.43994883    -0.49336735    -0.06154309
C     -1.39989806    -2.01191754     0.02427829
O     -0.50529164    -2.63169300    -0.91663305
C      0.65196779    -2.04482904    -1.30944638
O      1.47599110    -2.70071142    -1.88448398
C      0.80900096    -0.54381449    -1.08553436
H      0.80735675     1.81316527     0.04111432
H      0.39756093    -0.26307356     1.02058138
H     -2.07042480    -0.10173180     0.74255422
H     -1.87521773    -0.16979766    -1.01396182
H     -1.09776356    -2.33007922     1.03073240
H     -2.37907704    -2.44899071    -0.18298470
H      0.49339974    -0.05952063    -2.01903069
H      1.87836143    -0.34666007    -0.97084091
      17
Molecule       7812 -1628.89786479   OC1CNCC(=O)C1
O     -0.10699397     1.44799348     0.04539904
C      0.04140880     0.03671863     0.00658694
C      0.78105960    -0.50895336     1.23987358
N      0.82811538    -1.96867290     1.29142343
C     -0.50765170    -2.57506517     1.26172272
C     -1.37433027    -2.07157969     0.10526184
O     -2.00360864    -2.81379284    -0.61151757
C     -1.36997312    -0.55789544    -0.07166060
H      0.76881076     1.84554572    -0.00040919
H      0.60141523    -0.26714106    -0.89515312
H      1.80748133    -0.12354567     1.26595237
H      0.27429905    -0.14050214     2.14189298
H      1.37342726    -2.32211554     0.51048719
H     -0.42551734    -3.66220616     1.19521970
H     -1.01529289    -2.33344969     2.20725738
H     -1.95305811    -0.12066443     0.75192960
H     -1.86572411    -0.29778981    -1.00911518
      16
Molecule       7813 -1562.35048560   OC1COCC(=O)C1
O     -0.08745427     1.44105974     0.05851734
C      0.06601114     0.03128473     0.01298548
C      0.72893466    -0.50942885     1.28490539
O      0.82713145    -1.92087253     1.23374325
C     -0.43662195    -2.55949684     1.24429831
C     -1.36907700    -2.06942002     0.13330683
O     -2.11212180    -2.82216131    -0.44808265
C     -1.33293270    -0.57106326    -0.13231374
H      0.78328370     1.84435498    -0.01920307
H      0.68184737    -0.27252554    -0.84733852
H      1.75216864    -0.13243874     1.38248600
H      0.15437086    -0.17615055     2.16568808
H     -0.26708512    -3.63034274     1.11950895
H     -0.94903729    -2.39851187     2.21112151
H     -1.97119406    -0.09538999     0.62738127
H     -1.77596034    -0.36249436    -1.10833907
      20
Molecule       7814 -1928.71373146   CC1=CC(O)CCC1
C     -0.02400488     1.54065325     0.04537571
C     -0.02749095     0.03819950    -0.03260589
C     -0.08729432    -0.61652676    -1.19617126
C     -0.04829386    -2.11650114    -1.34799893
O      0.73875905    -2.49812675    -2.47735015
C      0.42755438    -2.79733012    -0.05949418
C     -0.27394079    -2.19301362     1.16063587
C      0.04419048    -0.69660686     1.28876627
H      0.86698905     1.90531646     0.57355015
H     -0.04295573     1.99926255    -0.94673769
H     -0.88963292     1.90992723     0.61054165
H     -0.15553983    -0.06311868    -2.13120810
H     -1.05323040    -2.48521541    -1.59820005
H      1.61451208    -2.11488203    -2.35334084
H      0.25988993    -3.87661887    -0.12770878
H      1.51303095    -2.64746710     0.03029877
H     -1.35871037    -2.32447621     1.05467054
H      0.01619623    -2.72107306     2.07512663
H      1.04960754    -0.55908535     1.71618499
H     -0.63882749    -0.22216244     2.00596779
      18
Molecule       7815 -1735.81669317   CC1=CC(O)COC1
C     -0.01350652     1.52039144     0.06180837
C     -0.03424377     0.02194507    -0.04429009
C     -0.11612294    -0.64217768    -1.19881727
C     -0.06461575    -2.14466755    -1.28164076
O      0.73308415    -2.59170269    -2.37516210
C      0.45265396    -2.71154267     0.04679352
O     -0.21496349    -2.11976074     1.14387749
C      0.05003347    -0.73713727     1.25975873
H      0.88640055     1.86834769     0.58529852
H     -0.03520329     1.99076423    -0.92435391
H     -0.87137525     1.89097659     0.63738035
H     -0.19930882    -0.11170959    -2.14540167
H     -1.06256278    -2.55224801    -1.48625409
H      1.58903357    -2.15366407    -2.30341458
H      0.27890347    -3.78841991     0.11052588
H      1.54196254    -2.53625716     0.10613622
H      1.04710304    -0.57111820     1.71126442
H     -0.68514234    -0.34345736     1.97257915
      22
Molecule       7816 -2115.04639318   CC1CCCC(C)=C1
C     -0.08516041     1.55939966    -0.00365719
C     -0.00243143     0.02506737    -0.01346239
C      0.68551867    -0.49706072    -1.28467947
C      1.01148076    -1.98843945    -1.16624107
C      1.96831316    -2.24465699     0.00522764
C      1.58194700    -1.48501905     1.25584327
C      2.26564468    -1.91485543     2.52556180
C      0.68995974    -0.49088047     1.22661690
H      0.91620106     2.00438318     0.00220958
H     -0.61444394     1.92967237    -0.88827354
H     -0.61670119     1.92296256     0.88230620
H     -1.03813180    -0.35328800    -0.00790347
H      0.05174387    -0.30502980    -2.15819280
H      1.61637186     0.06571013    -1.44190125
H      0.08144045    -2.54876582    -1.00388146
H      1.44592212    -2.36606480    -2.09834074
H      2.01214709    -3.31868559     0.23135809
H      2.99592147    -1.96903720    -0.27837656
H      3.35749086    -1.84307643     2.43009114
H      1.96003297    -1.30362301     3.37911351
H      2.04598567    -2.96480366     2.76014228
H      0.43415836     0.01246923     2.15890220
      19
Molecule       7817 -1820.46458300   CC1CCOC(C)=N1
C      0.01085819     1.56935594    -0.02127408
C      0.06088317     0.04062160    -0.00750220
C      0.72606965    -0.53572963    -1.26316840
C      0.96697272    -2.02215318    -1.05064308
O      1.72654306    -2.25605451     0.14150633
C      1.47876005    -1.42416305     1.19472055
C      2.23900857    -1.88240444     2.40517731
N      0.73249733    -0.39902733     1.21786538
H      1.02325038     1.98535750    -0.05825587
H     -0.54572862     1.93664965    -0.89004777
H     -0.47041850     1.93864994     0.88788193
H     -0.97521925    -0.32838876     0.03768352
H      0.10599845    -0.37936773    -2.15222044
H      1.68505402    -0.03213207    -1.43643197
H      0.01359990    -2.56168367    -0.96795946
H      1.54315796    -2.47324040    -1.86254105
H      3.31050483    -1.92358110     2.18425034
H      2.05848620    -1.19610990     3.23128461
H      1.92977692    -2.89370009     2.68860262
      20
Molecule       7818 -1923.03602578   CC1COCC(C)=C1
C     -0.02255107     1.58137934    -0.05778698
C      0.01721442     0.04785545    -0.00293514
C      0.71414242    -0.53425060    -1.23717927
O      0.92593821    -1.92765521    -1.10411446
C      1.82630388    -2.23880734    -0.06171979
C      1.57353244    -1.47983001     1.22014590
C      2.33343736    -1.95447713     2.42633401
C      0.72360600    -0.45211721     1.23389887
H      0.98953060     2.00111546    -0.06682068
H     -0.54305958     1.93221899    -0.95548269
H     -0.54516680     1.99105421     0.81255813
H     -1.02042857    -0.31857400     0.00561980
H      0.10563684    -0.40100357    -2.13686362
H      1.67404657    -0.01215692    -1.39567803
H      1.72680859    -3.31754998     0.11380152
H      2.87093697    -2.06859135    -0.38703935
H      3.41683644    -1.93048213     2.24948676
H      2.12118537    -1.33414688     3.30100242
H      2.08206563    -2.99377522     2.67489722
H      0.53055575     0.07772648     2.16577333
      20
Molecule       7819 -1925.71988378   CC1OCCC(C)=C1
C     -0.01639116     1.52988665    -0.05226512
C     -0.00599846     0.00316854    -0.00584874
O      0.63441172    -0.43891002    -1.19482425
C      0.96367252    -1.81444552    -1.16452497
C      2.01166227    -2.10410355    -0.08924696
C      1.61125844    -1.46711829     1.22188495
C      2.31421838    -1.94625288     2.46074704
C      0.66755641    -0.52453398     1.23715612
H      1.00642386     1.91625862    -0.02396461
H     -0.49410083     1.87292198    -0.97397456
H     -0.56886512     1.93647746     0.80018078
H     -1.05616132    -0.34977858    -0.01438141
H      0.06163868    -2.42063699    -0.97604202
H      1.33348915    -2.06488652    -2.16316133
H      2.12490521    -3.18957287     0.03617731
H      2.99450100    -1.72826022    -0.40621528
H      3.39966947    -1.80231556     2.37815497
H      1.96959329    -1.41684599     3.35326799
H      2.15609245    -3.02145275     2.61620327
H      0.34613614    -0.08129069     2.17758136
      20
Molecule       7820 -1872.96767276   CC1CC(C)OCO1
C     -0.01846723     1.53642421     0.09849146
C      0.02738492     0.02075077     0.00193914
C      0.72123135    -0.49635405    -1.26546729
C      0.89953028    -2.01847507    -1.18486121
C      1.74831429    -2.59461621    -2.30571679
O      1.53388471    -2.35615074     0.04962237
C      0.82241912    -1.85854973     1.14949033
O      0.72327748    -0.46081597     1.15268194
H      0.99482039     1.94939377     0.08805686
H     -0.57522138     1.95811225    -0.74398813
H     -0.50471790     1.84475176     1.02800083
H     -1.00247888    -0.38035605     0.02568768
H      0.13676121    -0.22946281    -2.15356307
H      1.70728475    -0.02433097    -1.35190119
H     -0.10044390    -2.48946950    -1.20178524
H      2.74672125    -2.14685284    -2.29590311
H      1.85639140    -3.67592550    -2.18495739
H      1.28683811    -2.39570536    -3.27784941
H     -0.19194497    -2.30470120     1.17066231
H      1.37676143    -2.14340046     2.04630601
      20
Molecule       7821 -1870.97031012   CC1CC(O)CCO1
C     -0.00587592     1.51828577     0.04920856
C      0.02876766    -0.00136182    -0.01221152
C      0.71090920    -0.53359590    -1.28041887
C      0.82231742    -2.05580649    -1.24387840
O      1.55693831    -2.45903099    -2.39122787
C      1.48508809    -2.49211434     0.06727152
C      0.75623051    -1.86107054     1.25753628
O      0.71234726    -0.45134917     1.15421820
H      1.01069343     1.92305688     0.02928938
H     -0.55885146     1.92530878    -0.80258065
H     -0.48936157     1.85093601     0.97154097
H     -1.00668777    -0.38846013     0.01792946
H      0.15505137    -0.22176852    -2.17108224
H      1.71974102    -0.10974017    -1.35396282
H     -0.19649611    -2.48162073    -1.27806707
H      1.65797632    -3.41595463    -2.35808387
H      1.47743983    -3.58597889     0.16269522
H      2.53067739    -2.16336290     0.05926915
H     -0.26774224    -2.26902350     1.32958884
H      1.26896639    -2.08574348     2.19723058
      24
Molecule       7822 -2246.16386922   CC1CCCC(C)C1
C     -0.03186420     1.56775183     0.00535305
C      0.01779414     0.03704152    -0.00750503
C      0.69045457    -0.50062282    -1.28208867
C      0.76390772    -2.03303691    -1.29009346
C      1.46239877    -2.56721074    -0.03290626
C      0.79891045    -2.05411304     1.25652390
C      1.51447245    -2.57201420     2.50770288
C      0.72411071    -0.51786570     1.24112598
H      0.97891983     1.99303717    -0.00398248
H     -0.56301007     1.95682867    -0.87011746
H     -0.54049700     1.94294852     0.90006290
H     -1.01782942    -0.33669691     0.00322380
H      0.15396305    -0.14056993    -2.16842777
H      1.70795004    -0.08733379    -1.34692560
H     -0.25405294    -2.44419401    -1.34123162
H      1.28328221    -2.38283248    -2.18972937
H      1.47008610    -3.66400855    -0.03862456
H      2.51584267    -2.25015964    -0.03957184
H     -0.23343011    -2.43664143     1.27256462
H      2.55172451    -2.21758593     2.54128464
H      1.01788280    -2.22926438     3.42198137
H      1.53773770    -3.66697624     2.52924828
H      1.74600288    -0.11003056     1.28434378
H      0.21439421    -0.16150829     2.14564876
      22
Molecule       7823 -2060.12299940   CC1CCCC(C)O1
C     -0.00472350     1.51495700     0.08971835
C      0.03627034    -0.00317821    -0.00679034
C      0.70772635    -0.51046814    -1.28908795
C      0.82581675    -2.03987125    -1.26755114
C      1.49092171    -2.50180458     0.03542072
C      0.77931938    -1.89241939     1.24981398
C      1.46238099    -2.21520730     2.57078516
O      0.73013768    -0.47333647     1.14423602
H      1.01017023     1.92471582     0.07381092
H     -0.56406436     1.93990853    -0.74935808
H     -0.48355328     1.82592607     1.02213469
H     -0.99751470    -0.39605689     0.02020817
H      0.13599899    -0.17544970    -2.16231381
H      1.70604909    -0.05904289    -1.36004444
H     -0.17756514    -2.48212916    -1.33915699
H      1.38710235    -2.39766427    -2.13736529
H      1.48100397    -3.59524971     0.11231944
H      2.54144398    -2.18310289     0.05273244
H     -0.25655502    -2.27998520     1.27328910
H      2.48770724    -1.83197404     2.57250860
H      0.92401809    -1.75284610     3.40251087
H      1.49556411    -3.29679463     2.73376671
      22
Molecule       7824 -2059.83246252   CC1CCCC(O)C1
C     -0.01827491     1.55448227     0.02946520
C      0.02314585     0.02360141     0.00452520
C      0.69998395    -0.50900918    -1.27036211
C      0.77036476    -2.04229190    -1.28718398
C      1.46257567    -2.58031760    -0.02672983
C      0.78107869    -2.06562928     1.24615471
O      1.47464513    -2.46336618     2.42355360
C      0.72132688    -0.53933400     1.25392605
H      0.99483311     1.97386275     0.02987935
H     -0.54240996     1.95258509    -0.84602893
H     -0.52995193     1.92433170     0.92431928
H     -1.01486640    -0.34317962     0.00556230
H      0.16576487    -0.14501625    -2.15615814
H      1.71802626    -0.09749486    -1.33054310
H     -0.24766089    -2.45155650    -1.34701240
H      1.29525788    -2.39057418    -2.18351506
H      1.46555742    -3.67857351    -0.03086632
H      2.51204969    -2.25840839    -0.00521082
H     -0.25283487    -2.45475778     1.26981131
H      1.55294289    -3.42271713     2.41025530
H      1.75011122    -0.15692653     1.30782491
H      0.21359425    -0.20373546     2.16515674
      22
Molecule       7825 -2057.66629983   CC1CCOC(C)C1
C     -0.03369172     1.57468466    -0.01119842
C      0.02430164     0.04542543    -0.00862989
C      0.71933224    -0.51393678    -1.25973301
C      0.84150466    -2.03633321    -1.17279820
O      1.51626213    -2.44608723     0.00285209
C      0.85295971    -2.03353927     1.19363752
C      1.63968078    -2.60850324     2.36229109
C      0.72809554    -0.50511094     1.24283120
H      0.97460487     2.00519679    -0.01597872
H     -0.55970614     1.95103042    -0.89531166
H     -0.55251065     1.95459104     0.87564772
H     -1.00834373    -0.33641956    -0.00458221
H      0.16818479    -0.23732200    -2.16697314
H      1.72454866    -0.08039184    -1.34519070
H     -0.16396515    -2.49281323    -1.20928281
H      1.41884029    -2.43755928    -2.01140457
H     -0.16596241    -2.46452741     1.19559480
H      2.65559864    -2.20128095     2.37441133
H      1.15508905    -2.36202886     3.31190699
H      1.70880679    -3.69630488     2.27714662
H      1.73665877    -0.07495024     1.31599318
H      0.18442895    -0.20932353     2.14858081
      20
Molecule       7826 -1874.98762574   CC1CCOC(C)O1
C      0.00108086     1.52501026     0.07494196
C      0.04659633     0.00841463    -0.00861278
C      0.74220203    -0.52169485    -1.26874467
C      0.91044835    -2.03748739    -1.14834449
O      1.54737936    -2.37291931     0.07549235
C      0.84106162    -1.86694338     1.18517834
C      1.58696515    -2.25795828     2.44227142
O      0.73988831    -0.46242626     1.14737557
H      1.01458908     1.93745622     0.06598462
H     -0.55129488     1.93942577    -0.77397981
H     -0.48939962     1.84185294     0.99938412
H     -0.98371735    -0.39139454     0.01534592
H      0.16016820    -0.27094406    -2.16292807
H      1.72757048    -0.05057768    -1.35808870
H     -0.07517844    -2.53149806    -1.20552619
H      1.53654730    -2.44306665    -1.94755158
H     -0.18264779    -2.29407265     1.17426036
H      2.58869010    -1.82194426     2.42114242
H      1.05571602    -1.88787784     3.32192991
H      1.67288816    -3.34519574     2.50230023
      22
Molecule       7827 -2054.99310949   CC1COCC(C)C1
C     -0.03391530     1.55872157    -0.02164391
C      0.01366491     0.02917723     0.00111795
C      0.71570330    -0.52611436    -1.24457530
O      0.77718166    -1.94080203    -1.24353209
C      1.49162731    -2.44682813    -0.13059595
C      0.85233079    -2.04679047     1.20515184
C      1.64634236    -2.60043415     2.39061057
C      0.71512799    -0.51666591     1.25515401
H      0.97590149     1.98591062    -0.02763840
H     -0.55800532     1.93048511    -0.90884506
H     -0.55218295     1.94927300     0.86018201
H     -1.01502034    -0.35723247    -0.01133469
H      0.17857826    -0.24501392    -2.15618112
H      1.73481895    -0.10155262    -1.31029632
H      1.50770824    -3.53518554    -0.24792638
H      2.53821620    -2.09027864    -0.15690014
H     -0.15675055    -2.48172633     1.22086301
H      2.66836677    -2.20346259     2.40223114
H      1.17569896    -2.32796793     3.34087628
H      1.71396473    -3.69313703     2.35273594
H      1.71879684    -0.06940909     1.32719844
H      0.17465448    -0.21049894     2.15951144
      20
Molecule       7828 -1867.82523266   CC1COCC(C)O1
C     -0.01092562     1.51055131     0.06387397
C      0.03158283    -0.00741797    -0.00037121
C      0.73354745    -0.53169266    -1.25406834
O      0.83526444    -1.94500297    -1.22831055
C      1.51987661    -2.38743958    -0.06899651
C      0.82917932    -1.88976857     1.20168554
C      1.58479827    -2.25539131     2.46877951
O      0.72059159    -0.46959442     1.15817967
H      1.00199365     1.92464707     0.04721549
H     -0.56942475     1.91844592    -0.78424025
H     -0.49614188     1.83535035     0.98783232
H     -0.99423780    -0.41528836     0.00764282
H      0.16807907    -0.27444614    -2.15497788
H      1.73601533    -0.07534245    -1.32372071
H      1.52681345    -3.48108368    -0.10723330
H      2.56295192    -2.02692261    -0.07745149
H     -0.18506904    -2.32494987     1.22714794
H      2.59534078    -1.83568683     2.44852008
H      1.06775240    -1.85543331     3.34475058
H      1.65953864    -3.34199888     2.57505514
      20
Molecule       7829 -1867.76185420   CC1COCC(O)C1
C     -0.01578182     1.54255529     0.00615763
C      0.02034879     0.01217903     0.01296376
C      0.72554784    -0.53481155    -1.23423880
O      0.78449089    -1.95212499    -1.24358550
C      1.49693859    -2.46085755    -0.13264883
C      0.83477647    -2.06480930     1.19519032
O      1.61070628    -2.49396824     2.30538254
C      0.71039675    -0.54579968     1.26861500
H      0.99735992     1.96132392     0.01051132
H     -0.53241554     1.92671126    -0.88000484
H     -0.53607596     1.92700183     0.88915327
H     -1.01143399    -0.36498280    -0.01084552
H      0.18996329    -0.24854855    -2.14466253
H      1.74542266    -0.11354997    -1.29462503
H      1.51993944    -3.55020325    -0.25078587
H      2.53822543    -2.09519632    -0.12557175
H     -0.17290773    -2.51010263     1.22508748
H      1.61803514    -3.45658531     2.31293895
H      1.72232089    -0.12553336     1.35414602
H      0.16927289    -0.25838361     2.17665605
      20
Molecule       7830 -1873.01097091   OC1CCCC(O)C1
O     -0.10495551     1.42982794     0.01284262
C      0.00497076     0.01202358     0.00877033
C      0.77271716    -0.51214380     1.22951852
C      0.77210213    -2.04705877     1.27431427
C     -0.66046589    -2.59836801     1.23215083
C     -1.42661094    -2.07187152     0.01139924
O     -2.78946436    -2.47790238     0.01777074
C     -1.41743018    -0.54454158    -0.02180025
H      0.78494348     1.79514351     0.04733970
H      0.53251116    -0.32123435    -0.90305083
H      1.80255014    -0.13178816     1.21386447
H      0.29550225    -0.10727389     2.13122960
H      1.34051277    -2.43862128     0.41947988
H      1.28770961    -2.40013348     2.17342412
H     -0.64606016    -3.69612661     1.21836375
H     -1.20852635    -2.29662283     2.13399119
H     -0.92735205    -2.44629832    -0.90036951
H     -2.81116079    -3.43956060     0.05394382
H     -1.96668111    -0.16612204     0.84890447
H     -1.93999961    -0.18667462    -0.91371947
      18
Molecule       7831 -1680.04616161   OC1COCC(O)C1
O     -0.08221436     1.42006460     0.03771252
C      0.00503331     0.00315054     0.00242873
C      0.73198727    -0.54121435     1.24104153
O      0.72808015    -1.95775971     1.26834594
C     -0.58789768    -2.48036061     1.31783443
C     -1.40649282    -2.07063625     0.08455280
O     -2.75400720    -2.50528142     0.19316322
C     -1.41786966    -0.54897656    -0.04124609
H      0.80700439     1.77861359    -0.04796397
H      0.55145963    -0.33358574    -0.89339306
H      1.78411669    -0.23607041     1.24462353
H      0.24921842    -0.12533663     2.14116745
H     -0.48472332    -3.56939682     1.37663419
H     -1.11865257    -2.13497413     2.22074891
H     -0.92573923    -2.50385479    -0.80744842
H     -2.76360488    -3.46725905     0.15977386
H     -1.98571759    -0.12921369     0.79853664
H     -1.92192576    -0.24235863    -0.96219756
      24
Molecule       7832 -2220.72463535   CC(C)CC1CC1C
C     -0.41982639     1.40768523    -0.17718433
C      0.05322372    -0.04001346     0.01313317
C      0.77788090    -0.53902555    -1.24433606
C      0.95405707    -0.20750739     1.25452644
C      0.26850224     0.08648174     2.57403025
C     -0.60828438    -0.94880305     3.24438731
C      0.69409074    -0.53517466     3.88806720
C      1.84814594    -1.50570048     4.01913705
H      0.43460977     2.08423169    -0.30336714
H     -1.04782738     1.49947219    -1.06968319
H     -1.00563386     1.76426793     0.67494715
H     -0.83548028    -0.66848413     0.16602872
H      1.68255980     0.05132442    -1.43516015
H      1.08154625    -1.58658475    -1.14273656
H      0.13904369    -0.45939680    -2.13032862
H      1.33855286    -1.23385256     1.26184131
H      1.83361785     0.44397231     1.14307097
H     -0.08121856     1.11126608     2.66741321
H     -1.54597148    -0.64125717     3.69486520
H     -0.64117645    -1.93596635     2.79099355
H      0.59308143     0.12634814     4.74552751
H      1.89944051    -2.20169749     3.17717822
H      2.80947744    -0.98217389     4.07592546
H      1.74399599    -2.10626216     4.92977494
      22
Molecule       7833 -2033.22480601   CC(C)CC1CC1O
C     -0.40592427     1.38520988    -0.16166947
C      0.11652831    -0.04554133     0.02683038
C      0.90144689    -0.50256770    -1.21004324
C      0.98204629    -0.19305402     1.29307906
C      0.25651888     0.09154251     2.59280527
C     -0.68065129    -0.94560790     3.19014987
C      0.63250780    -0.62369605     3.85918665
O      1.68748195    -1.54092272     3.78723531
H      0.42528979     2.09551676    -0.25250780
H     -1.00986226     1.46587441    -1.07172563
H     -1.03034658     1.70682891     0.67719355
H     -0.75250682    -0.70886257     0.14241617
H      1.78714388     0.12559550    -1.36535755
H      1.24455011    -1.53742369    -1.10563356
H      0.28940752    -0.44053664    -2.11616904
H      1.39090870    -1.20751101     1.33808186
H      1.84948329     0.47786865     1.21189768
H     -0.04373312     1.12575829     2.73566461
H     -1.60702974    -0.62775536     3.65653680
H     -0.73425150    -1.90160846     2.67790238
H      0.60003813    -0.04879311     4.78500372
H      1.45969539    -2.29599027     4.33902784
      23
Molecule       7834 -2090.27357437   CC(C)CC1CN1C
C     -0.09597775     1.54256018     0.20644231
C      0.02721780     0.02256303     0.03676122
C      0.86786238    -0.58810816     1.16534540
C     -1.34296200    -0.67816460    -0.05857044
C     -2.17691316    -0.24393148    -1.25116458
C     -3.59538615    -0.67310207    -1.41491453
N     -3.27328348     0.73455315    -1.21351241
C     -3.69576255     1.33037881     0.04384102
H      0.89192309     2.01478874     0.22332092
H     -0.66980231     1.99486400    -0.60772634
H     -0.59626671     1.79205184     1.14990907
H      0.55177684    -0.16536562    -0.91184230
H      0.39085058    -0.42753404     2.13991818
H      0.99511379    -1.66777521     1.03209915
H      1.86389440    -0.13523906     1.20742084
H     -1.17054913    -1.75965249    -0.14285203
H     -1.89632385    -0.53709983     0.87773513
H     -1.58885478    -0.15034403    -2.16531410
H     -3.99276012    -0.94755756    -2.38930574
H     -4.04255055    -1.21092315    -0.57794301
H     -3.69512673     0.64357366     0.90555319
H     -3.05272861     2.18237539     0.28388204
H     -4.71830684     1.70235117    -0.07967518
      22
Molecule       7835 -2036.42573181   CC(C)CC1OC1C
C      0.00642563     1.41289327     0.48054467
C      0.00121675    -0.00339891    -0.11171066
C     -1.39955724    -0.62241689    -0.02570744
C      0.51231516    -0.03779979    -1.56761591
C      1.95442010     0.38643946    -1.71395738
O      2.95117532    -0.46461719    -1.12639280
C      2.96226126    -0.29433931    -2.54802707
C      2.71514556    -1.51482517    -3.39741145
H      1.01020114     1.84728758     0.50079689
H     -0.63894957     2.08396075    -0.10003346
H     -0.36751191     1.40515866     1.50961346
H      0.68744276    -0.62349152     0.47977550
H     -2.12190780    -0.04421207    -0.61500300
H     -1.40751866    -1.64962713    -0.40566518
H     -1.75915557    -0.64479718     1.00827541
H      0.38244615    -1.05145455    -1.95851174
H     -0.10901519     0.62320944    -2.18907954
H      2.13544691     1.44640581    -1.52227569
H      3.79017652     0.32651266    -2.90001848
H      1.88977898    -2.11899483    -3.01653680
H      2.49102483    -1.22363589    -4.42954813
H      3.61097787    -2.14454817    -3.41569143
      22
Molecule       7836 -2032.71464081   CC(C)OC1CC1C
C      0.38342308     1.41787978     0.40667659
C      0.04336851    -0.02803942     0.03851452
C      0.70038816    -0.46280708    -1.26618121
O      0.46994905    -0.96540991     1.02805990
C     -0.24426281    -0.93003454     2.22562493
C      0.21133771    -1.86759649     3.29981859
C      0.37996315    -0.37005905     3.48799783
C      1.76791595     0.22887925     3.47083025
H      1.46661453     1.54629841     0.49784425
H      0.01951880     2.10034871    -0.36843452
H     -0.07931231     1.70622274     1.35419482
H     -1.05181957    -0.11390865    -0.06616301
H      1.78995799    -0.39789275    -1.18193284
H      0.43642586    -1.49722883    -1.50057794
H      0.37911805     0.17799052    -2.09262521
H     -1.31856363    -0.79562887     2.09076972
H     -0.53117055    -2.40453392     3.87983318
H      1.11213598    -2.43286051     3.08329363
H     -0.31409068     0.10123384     4.18024602
H      2.36941193    -0.21997068     2.67592115
H      1.73550345     1.30936550     3.29245426
H      2.28152802     0.06320188     4.42413977
      20
Molecule       7837 -1844.68142842   CC(C)OC1CC1O
C      0.31730726     1.42497221     0.47296764
C      0.07498431    -0.03614647     0.09188283
C      0.81306604    -0.44003026    -1.17803257
O      0.50860966    -0.95078751     1.11061888
C     -0.27135129    -0.95054522     2.27421646
C      0.22419180    -1.84021938     3.38462546
C      0.36581043    -0.33587804     3.49647361
O      1.61934175     0.25447567     3.34419271
H      1.38773067     1.62592112     0.58559477
H     -0.07206154     2.08505123    -0.30887983
H     -0.17807212     1.68177350     1.41229086
H     -1.00621618    -0.18849145    -0.05646953
H      1.89273581    -0.31336940    -1.04820607
H      0.61716314    -1.48801550    -1.41833568
H      0.49335976     0.17953831    -2.02086696
H     -1.34283231    -0.86134575     2.09975125
H     -0.50714246    -2.35761823     3.99624981
H      1.13435996    -2.39616071     3.18468973
H     -0.24540346     0.19955097     4.21629560
H      1.90914251     0.02641926     2.44998356
      22
Molecule       7838 -2034.86323323   CC(O)CC1CC1C
C      0.10190498     1.54128182     0.14297686
C      0.01356711     0.01395679     0.16816136
O      0.45726738    -0.50427190     1.41908761
C     -1.39089032    -0.48964165    -0.20331295
C     -1.48648812    -1.99904913    -0.28289876
C     -1.83372905    -2.83560356     0.92346458
C     -2.80000778    -2.75254039    -0.23362482
C     -4.14097750    -2.06525621    -0.08828086
H      1.10602707     1.86662618     0.42792695
H     -0.12477816     1.93916608    -0.85168562
H     -0.61289571     1.98348815     0.84889737
H      0.73076078    -0.39311694    -0.55665533
H     -0.14920875    -0.18611488     2.09694528
H     -2.10685156    -0.09473609     0.53067723
H     -1.66998816    -0.04358464    -1.16808430
H     -0.74098528    -2.43405790    -0.94575782
H     -1.28902714    -3.75636368     1.10053321
H     -2.10393200    -2.30523928     1.83205077
H     -2.83500764    -3.63246857    -0.87176839
H     -4.09406235    -1.21676910     0.60043396
H     -4.50909799    -1.69114494    -1.05066742
H     -4.89120177    -2.76049438     0.30484792
      20
Molecule       7839 -1848.67301616   CC(O)CC1CC1O
C     -0.22425152     1.54887618     0.06330925
C     -0.29040971     0.02893314    -0.08135646
O      0.99808212    -0.56146181     0.10304689
C     -1.33389948    -0.59991960     0.85409038
C     -1.44772001    -2.09808612     0.67458840
C     -2.67746114    -2.84074522     1.16102850
C     -2.41996491    -2.67068798    -0.31642166
O     -3.18703784    -1.75613673    -1.04961877
H      0.54434186     1.96060677    -0.59647971
H     -1.18385640     2.01270043    -0.18657749
H      0.02323311     1.83107412     1.09501480
H     -0.55809635    -0.22385051    -1.11366616
H      1.30184577    -0.31835088     0.98506202
H     -1.06152388    -0.36849433     1.89504439
H     -2.30551248    -0.13217377     0.66768288
H     -0.50043288    -2.62171395     0.75243965
H     -2.56528070    -3.82313193     1.60755108
H     -3.47595500    -2.23795669     1.58310638
H     -2.10530193    -3.54865020    -0.88023806
H     -4.07216323    -2.12161741    -1.14673861
      21
Molecule       7840 -1905.10180516   CC(O)CC1CN1C
C     -0.08387443     1.58743548     0.13936783
C     -0.12252706     0.07028995    -0.04369386
O      0.91201196    -0.56587089     0.70462725
C     -1.50090701    -0.52164874     0.29750343
C     -1.58150520    -2.01597894     0.05895576
C     -2.89468961    -2.70924814    -0.07895306
N     -1.98493229    -2.62303124    -1.21498337
C     -2.38948167    -1.79256715    -2.33733748
H      0.91731231     1.96963894    -0.07675960
H     -0.79867610     2.08747033    -0.52232335
H     -0.33960804     1.86017471     1.17140230
H      0.11675675    -0.17090354    -1.08649864
H      0.78067866    -0.33899206     1.63240613
H     -1.70547559    -0.32446744     1.36095287
H     -2.27698436     0.01177371    -0.26096487
H     -0.76581310    -2.55892924     0.53170126
H     -3.05631569    -3.70026722     0.33855139
H     -3.78298343    -2.07608530    -0.09421296
H     -2.99865431    -0.91343352    -2.07171109
H     -1.50113294    -1.44532044    -2.87577326
H     -2.98072758    -2.40516843    -3.02601725
      20
Molecule       7841 -1850.95526810   CC(O)CC1OC1C
C     -0.14770936     1.54342267     0.07771106
C     -0.27128721     0.02851213    -0.08051335
O      0.97686306    -0.62056067     0.16152967
C     -1.38713889    -0.55917297     0.79819057
C     -1.55284404    -2.04807130     0.60327629
O     -2.69197519    -2.67047298     1.21067017
C     -2.60018317    -2.68152229    -0.21891627
C     -3.66846659    -1.94920651    -0.99026546
H      0.67097577     1.92216127    -0.54004621
H     -1.07147928     2.05147631    -0.21708976
H      0.05880874     1.80918251     1.12228607
H     -0.49128127    -0.20319662    -1.13018934
H      1.25699855    -0.38916653     1.05457068
H     -1.14397446    -0.36802324     1.85397532
H     -2.32836375    -0.03699988     0.60217908
H     -0.62564266    -2.60765263     0.72860612
H     -2.35876670    -3.66625290    -0.62651577
H     -3.88548467    -0.96855251    -0.56231727
H     -3.36343659    -1.81775387    -2.03436782
H     -4.59791793    -2.52843997    -0.98558788
      21
Molecule       7842 -1908.38430719   CC(O)CN1CC1C
C     -0.06725882     1.56107700    -0.22510220
C     -0.04616479     0.04976714    -0.04882863
O      0.66178653    -0.50062376    -1.15138085
C      0.60685462    -0.37290874     1.27409018
N      0.73675520    -1.83053754     1.29506512
C      2.08002835    -2.40492236     1.19294383
C      1.31707051    -2.49415916     2.46716241
C      1.75156140    -1.73127440     3.69903331
H      0.95286396     1.95833500    -0.23890366
H     -0.54652292     1.82435787    -1.17155014
H     -0.61866682     2.04159525     0.58915531
H     -1.08073436    -0.33119149    -0.04371900
H      0.66158751    -1.45495635    -1.01393040
H      1.57451232     0.14320147     1.37901849
H     -0.03320943    -0.05886515     2.10758959
H      2.18687739    -3.26896017     0.54137841
H      2.92038140    -1.71225149     1.16434894
H      0.82592413    -3.44082808     2.69060826
H      2.30958652    -0.82577701     3.44925237
H      0.88930935    -1.44229258     4.31049086
H      2.39759052    -2.36184568     4.31881567
      17
Molecule       7843 -1607.32597177   CC(=N)OC1CC1O
C     -0.15594751     1.33822063    -0.17300655
C      0.12765958    -0.13327183    -0.09608152
N      0.85189614    -0.64456226     0.80502937
O     -0.52118985    -0.78291851    -1.12642758
C     -0.48451214    -2.19024091    -1.12265953
C     -0.82203035    -2.82834576    -2.44443036
C      0.60649997    -2.83062465    -1.94719274
O      1.57175610    -2.02767903    -2.54607403
H      0.37320020     1.85280171     0.62749537
H      0.16169464     1.73806015    -1.14129904
H     -1.23124292     1.52179831    -0.08565362
H      0.96078230    -1.65200596     0.69346028
H     -0.83097901    -2.63997151    -0.19580590
H     -1.39355243    -3.74972910    -2.43841158
H     -1.05224769    -2.14861685    -3.25811100
H      1.03684759    -3.76684390    -1.60672247
H      1.25318501    -1.11760651    -2.51497655
      18
Molecule       7844 -1733.38572149   CC(=O)CC1CC1O
C     -0.13173792     1.45751430     0.19521038
C      0.02581395    -0.05348664     0.15083575
O      1.07531767    -0.59361538     0.41481283
C     -1.21497870    -0.84008614    -0.25861976
C     -1.05067037    -2.33454767    -0.12946718
C     -1.37659769    -3.02734697     1.17866678
C     -2.25618997    -3.22228346    -0.03149475
O     -3.50693337    -2.59272103    -0.08260966
H      0.83605401     1.92730821     0.37445200
H     -0.56382932     1.83376560    -0.73836784
H     -0.82426942     1.73529629     0.99854653
H     -2.07847176    -0.48887340     0.31673545
H     -1.44374036    -0.56208182    -1.29880624
H     -0.20402593    -2.73529470    -0.67651238
H     -0.74541593    -3.84249904     1.51427650
H     -1.78084060    -2.40848227     1.97383045
H     -2.21376889    -4.18429310    -0.54217763
H     -4.09243025    -3.05018287     0.52947586
      17
Molecule       7845 -1627.00592374   CC(=O)NC1CC1O
C     -0.11523703     1.46019096    -0.06011698
C      0.02206952    -0.05106029     0.04938185
O      1.08875070    -0.59502570     0.27370375
N     -1.13600940    -0.75023684    -0.13343783
C     -1.16152864    -2.17637947    -0.15940981
C     -1.94863923    -2.94092706     0.89083414
C     -2.46549079    -2.81997990    -0.52398103
O     -3.50959570    -1.92479922    -0.79618363
H      0.34879761     1.91786572     0.81669147
H      0.43861319     1.80321076    -0.93894697
H     -1.15032727     1.80254945    -0.13950862
H     -1.99113140    -0.28178416    -0.38858454
H     -0.23495877    -2.60869134    -0.51676644
H     -1.57183218    -3.89926803     1.23088895
H     -2.45032616    -2.34314383     1.64442895
H     -2.44462805    -3.70032369    -1.16433756
H     -4.30747479    -2.25014893    -0.36732783
      16
Molecule       7846 -1559.50724019   CC(=O)OC1CC1O
C     -0.02512837     1.37720957    -0.24920539
C     -0.25422774    -0.10327059    -0.07535326
O     -0.84326150    -0.63025560     0.82871645
O      0.31898398    -0.79428615    -1.09926363
C      0.17504689    -2.20357130    -1.07484412
C     -0.80889661    -2.81366904    -2.04096453
C      0.68032229    -2.85697241    -2.32455902
O      1.21887561    -2.06737149    -3.33846606
H      1.04655615     1.59004202    -0.29642785
H     -0.46734150     1.71726977    -1.19013651
H     -0.47429343     1.91231643     0.58624686
H      0.32921983    -2.63705725    -0.09482174
H     -1.32843052    -3.71775557    -1.74325723
H     -1.38434290    -2.12152446    -2.64600167
H      1.19399406    -3.80932191    -2.22743277
H      1.28341582    -1.16766978    -2.99705008
      20
Molecule       7847 -1919.62300178   CC1CC1CC(C)=O
C     -0.09295892     1.47848885    -0.14861472
C      0.32992214     0.02628879    -0.10205658
C      1.77212299    -0.36077827     0.12404652
C      0.73114778    -0.67718102     1.17567607
C      0.72949440     0.01041579     2.53456286
C      1.57741157    -0.79331739     3.52089039
C      3.04384898    -0.41754893     3.62787426
O      1.09820442    -1.70253138     4.15825667
H      0.49937959     2.10190362     0.52756982
H      0.03452729     1.88415579    -1.15817108
H     -1.14693535     1.59802729     0.12629354
H     -0.21356146    -0.60433482    -0.80151806
H      2.20251414    -1.17275079    -0.45181844
H      2.46712915     0.44713224     0.33601619
H      0.42965375    -1.71924504     1.24084672
H      1.10934573     1.03313326     2.44872237
H     -0.28996349     0.04832233     2.93206628
H      3.13861764     0.59154854     4.04666689
H      3.56817576    -1.12795036     4.26815722
H      3.50557163    -0.39355103     2.63488030
      19
Molecule       7848 -1815.45329238   CC1CC1CC(N)=O
C     -0.27674847     1.42523246    -0.08457247
C      0.41089758     0.07745305    -0.11835735
C      1.89175064    -0.05235701     0.14466248
C      0.88863564    -0.64059470     1.12347639
C      0.71393607    -0.07172138     2.51669729
C      1.64187573    -0.63671319     3.59849128
N      2.85572182    -1.07683266     3.15923446
O      1.32233179    -0.65797051     4.77099599
H      0.15463173     2.09089421     0.66825629
H     -0.18457230     1.92753212    -1.05358572
H     -1.34500708     1.32246106     0.13600843
H      0.02500445    -0.58371979    -0.89035178
H      2.48033764    -0.71822987    -0.47816333
H      2.41775625     0.84736296     0.45237554
H      0.78581938    -1.72253002     1.08501675
H      0.86839758     1.01367584     2.51330509
H     -0.30340635    -0.23312684     2.88548724
H      3.10133038    -1.07221245     2.18514976
H      3.50549390    -1.43862877     3.83709642
      19
Molecule       7849 -1814.50512557   CC1CC1NC(C)=O
C     -0.31002291     1.33622682     0.41774364
C      0.07727813    -0.09619723     0.13472109
C      1.43747679    -0.43806378    -0.42741403
C      1.08977897    -0.82322737     0.98776876
N      1.75593292    -0.13963838     2.05688522
C      1.16718967     0.02500619     3.28458755
C      2.08198198     0.59065852     4.36205338
O      0.00609717    -0.26809271     3.49628956
H      0.55399937     1.92232909     0.74329636
H     -0.72094489     1.81376773    -0.47808816
H     -1.06155661     1.38200171     1.21133962
H     -0.74197813    -0.72472123    -0.20309513
H      1.53376564    -1.22620990    -1.16565504
H      2.13518560     0.38410538    -0.55738273
H      0.88443603    -1.87264228     1.18559738
H      2.75097433    -0.00138438     1.98061272
H      2.91714557     1.16909315     3.95709111
H      1.49010358     1.22129092     5.02691101
H      2.48985685    -0.23242918     4.95842853
      18
Molecule       7850 -1703.60914217   CC1CC1NC(N)=O
C     -0.20662072     1.39269267     0.36621395
C      0.07979926    -0.07174000     0.13070038
C      1.41704210    -0.53000628    -0.40190915
C      1.02240864    -0.84467478     1.01965838
N      1.72407290    -0.16575657     2.07068910
C      1.09822080     0.02831791     3.28989936
N      1.96013432     0.45798894     4.29572255
O     -0.08505892    -0.17445479     3.47647071
H      0.69535711     1.92561431     0.67892359
H     -0.57982317     1.86917587    -0.54661120
H     -0.95687880     1.51550468     1.15307997
H     -0.77932993    -0.64855714    -0.20018954
H      1.46125337    -1.34554747    -1.11497343
H      2.17722250     0.23219842    -0.54286510
H      0.73726225    -1.87059337     1.24338220
H      2.72369045    -0.30409429     2.09579781
H      2.74112493     1.03580066     4.02151685
H      1.46059488     0.80786708     5.09956353
      19
Molecule       7851 -1798.16728903   CC1CC1OC(C)=N
C     -0.33055556     1.29866508     0.54925145
C      0.07560370    -0.11286574     0.19209835
C      1.46012811    -0.39480433    -0.36746563
C      1.09595210    -0.85644884     1.00783797
O      1.75431304    -0.18195739     2.06070494
C      1.26073549    -0.36989428     3.30807266
C      2.08944221     0.40135042     4.30347551
N      0.25252460    -1.11176691     3.51666961
H      0.51272406     1.85490700     0.96745233
H     -0.68733564     1.84029508    -0.33319401
H     -1.13341050     1.29782902     1.29401350
H     -0.72902791    -0.73251221    -0.19499491
H      1.58548340    -1.13675681    -1.14823382
H      2.14278300     0.44661969    -0.42858298
H      0.93777341    -1.90853996     1.21302593
H      2.07668847     1.46790268     4.05873832
H      1.71185565     0.26302439     5.31768317
H      3.13239737     0.07317141     4.26016193
H      0.03686310    -1.14468038     4.51048422
      18
Molecule       7852 -1749.31442185   CC1CC1OC(C)=O
C     -0.21891662     1.38688703     0.42512721
C      0.07334663    -0.07456636     0.17205950
C      1.43815635    -0.50998626    -0.33292823
C      1.01106221    -0.84570141     1.06008331
O      1.70050692    -0.15057839     2.08540867
C      1.23292724    -0.33097958     3.34609605
C      2.06046139     0.46182274     4.32896713
O      0.29799985    -1.03708873     3.62031990
H      0.65683096     1.89826605     0.83332098
H     -0.50514369     1.89473993    -0.50173915
H     -1.03975331     1.50547111     1.14069567
H     -0.77325801    -0.65006520    -0.19317279
H      1.51392187    -1.31090544    -1.05980935
H      2.19197921     0.26429412    -0.43147475
H      0.76471204    -1.86395487     1.33425931
H      2.01794683     1.52665820     4.08280209
H      1.68108827     0.29796659     5.33671895
H      3.10888893     0.15660079     4.26918843
      17
Molecule       7853 -1639.78703660   CC1CC1OC(N)=O
C     -0.16836034     1.39860944     0.43363898
C      0.07984112    -0.07215535     0.18713170
C      1.42702544    -0.55097339    -0.32703715
C      1.00119636    -0.86427776     1.07174104
O      1.72431843    -0.19177010     2.08479052
C      1.17371402    -0.26205806     3.32923360
N      1.92827791     0.47138505     4.20239990
O      0.16511977    -0.86389976     3.60666330
H      0.72704586     1.89069080     0.82292852
H     -0.45777154     1.90733514    -0.49185968
H     -0.97194382     1.54266849     1.16366224
H     -0.78649874    -0.62494895    -0.16660179
H      1.47341910    -1.35887623    -1.04866409
H      2.20224546     0.20010817    -0.43828594
H      0.72605250    -1.87453066     1.34975719
H      2.86032519     0.73440186     3.93039048
H      1.75133680     0.31104886     5.17911775
      19
Molecule       7854 -1791.22326925   CC1CN1CC(C)=O
C      0.07853079     1.25998352    -0.55704130
C     -0.29059944     0.13006834     0.37893914
C      0.56506012    -1.08372105     0.51179981
N      0.42923764    -0.14561573     1.62547853
C      1.58900634     0.65391855     1.98515583
C      2.35285397     0.07543931     3.18309608
C      1.55322993    -0.69353935     4.21247625
O      3.54074113     0.27277447     3.29206662
H      1.15575026     1.33086605    -0.72446908
H     -0.39854873     1.10408961    -1.53019738
H     -0.27049579     2.22406108    -0.17059595
H     -1.36571693    -0.00707677     0.49113092
H      0.12824122    -2.06844448     0.65695055
H      1.50753203    -1.08261170    -0.03576011
H      2.32316962     0.80579861     1.18159567
H      1.23947521     1.64919467     2.29709388
H      0.67934243    -0.11609241     4.53103716
H      1.16034932    -1.61288292     3.76724670
H      2.18969549    -0.93063352     5.06581639
      18
Molecule       7855 -1688.96495369   CC1CN1CC(N)=O
C      0.09898134     1.24007409    -0.56050880
C     -0.25261630     0.04809072     0.30156553
C      0.65817998    -1.12584530     0.41723276
N      0.43421486    -0.24548550     1.56382232
C      1.53781984     0.59714539     2.00826785
C      2.21276907     0.06188959     3.28000257
N      1.46914807    -0.84181017     3.96434599
O      3.30662720     0.46285630     3.62809635
H      1.17811116     1.37065834    -0.67064128
H     -0.32467356     1.11039906    -1.56173935
H     -0.31563080     2.16483944    -0.14449815
H     -1.32279580    -0.14619757     0.36267499
H      0.26627880    -2.13582486     0.50294765
H      1.62151830    -1.05524702    -0.08658732
H      2.33604823     0.73705983     1.26778882
H      1.14834171     1.59233313     2.25539500
H      0.57613491    -1.12167149     3.59187905
H      1.82739428    -1.22616976     4.82169767
      19
Molecule       7856 -1798.55571739   CC1NC1CC(C)=O
C     -0.00270035     1.53347759    -0.20445047
C      0.05122750     0.03716964    -0.00429572
N      1.37915882    -0.60149303    -0.02697723
C      0.58272909    -0.63249822     1.21323465
C      1.15869578     0.10031576     2.40083709
C      1.92153426    -0.82084730     3.35336091
C      2.83570262    -0.13393306     4.35100121
O      1.79435560    -2.02313878     3.32338402
H      0.83606757     2.03275354     0.28562762
H      0.04314419     1.77922043    -1.27083371
H     -0.93526357     1.94767025     0.19488682
H     -0.75468741    -0.50067843    -0.50387387
H      1.34158080    -1.50186898    -0.49621384
H      0.12755649    -1.58210535     1.48203105
H      1.81727333     0.91281155     2.07907610
H      0.36011669     0.57103777     2.99502087
H      2.32300517     0.69708616     4.84739073
H      3.19154218    -0.85248830     5.09030558
H      3.69462749     0.29459218     3.82074202
      18
Molecule       7857 -1695.27330638   CC1NC1CC(N)=O
C      0.07539302     1.57485918    -0.05226741
C      0.40653770     0.10279022    -0.03966752
N      1.77019317    -0.28486841     0.36781233
C      0.61741107    -0.71230038     1.19098344
C      0.53529082    -0.17275212     2.60695383
C      1.63285355    -0.72119091     3.52912366
N      2.89649335    -0.44238879     3.09641930
O      1.39078715    -1.31204137     4.56348124
H      0.55813679     2.10414322     0.77178853
H      0.42077981     2.03274736    -0.98511006
H     -1.00633294     1.73032286     0.01925425
H     -0.01034261    -0.44776814    -0.88239085
H      2.11227465    -1.05777779    -0.19564283
H      0.33784512    -1.76174095     1.11181240
H      0.61036991     0.91874328     2.60140236
H     -0.42269345    -0.44383975     3.05558959
H      3.03486950    -0.11303652     2.15070767
H      3.66521274    -0.85057748     3.60301429
      18
Molecule       7859 -1735.54435406   CC1OC1CC(C)=O
C     -0.08749536     1.51356473    -0.12727045
C      0.05490698     0.01961795     0.02230590
O      1.37839343    -0.52762473     0.00139531
C      0.60848519    -0.65921933     1.20412667
C      1.13025856     0.06023717     2.42522389
C      1.94013469    -0.85078381     3.35280352
C      2.89943897    -0.15120250     4.29570507
O      1.80351270    -2.05144298     3.34541230
H      0.62079290     2.05830536     0.50025568
H      0.08801066     1.80669683    -1.16758665
H     -1.10284273     1.82695134     0.13977650
H     -0.65774853    -0.55573983    -0.57332442
H      0.28195229    -1.67753217     1.41023914
H      1.72833826     0.93033987     2.14110407
H      0.29281823     0.44231962     3.02909900
H      2.40489149     0.67889187     4.81216356
H      3.29844607    -0.86144034     5.02068059
H      3.72539306     0.28168147     3.71859781
      17
Molecule       7860 -1632.65413647   CC1OC1CC(N)=O
C      0.08142658     1.60069232    -0.00024905
C      0.46293543     0.14418246    -0.02295690
O      1.78773860    -0.20525549     0.40777864
C      0.66938613    -0.70288677     1.16676930
C      0.53893779    -0.23321702     2.59906861
C      1.66344840    -0.74319736     3.51402255
N      2.91727619    -0.46096905     3.05912943
O      1.44247355    -1.30582531     4.56764067
H      0.39900928     2.09616968     0.91903653
H      0.54828632     2.12213645    -0.84212645
H     -1.00382798     1.70899570    -0.10035448
H      0.16658130    -0.37938922    -0.93411086
H      0.51507423    -1.77563428     1.03778258
H      0.53278853     0.85967360     2.64751339
H     -0.39982000    -0.59662380     3.02311537
H      3.05731525    -0.13114678     2.11659625
H      3.69744784    -0.83336451     3.57549916
      19
Molecule       7861 -1790.03915888   CN1CC1CC(C)=O
C     -0.41373922     1.30448915    -0.03754265
N      0.03376555    -0.07704175     0.02143379
C      1.43169423    -0.37284855    -0.25298428
C      0.87210760    -0.53501026     1.12299798
C      1.34599193     0.35760921     2.25049040
C      0.31079587     0.56265783     3.35544951
C      0.82740658     1.17160646     4.64728973
O     -0.85110084     0.26246152     3.20810298
H      0.36241328     2.05201442     0.19760973
H     -0.77121222     1.51304007    -1.05103790
H     -1.24602763     1.43625211     0.65917912
H      1.62902616    -1.23493895    -0.88557018
H      2.11185305     0.46586358    -0.40929416
H      0.61037820    -1.53792621     1.45641782
H      2.25950743    -0.05928486     2.69619461
H      1.63791297     1.35142615     1.88828960
H      1.48962134     0.45852841     5.15271601
H      1.42275884     2.06934071     4.44815070
H     -0.00799726     1.41436751     5.30484769
      18
Molecule       7862 -1685.05431468   CN1CC1CC(N)=O
C      0.51596646     1.91880189     0.40712624
N      0.00698270     0.56115354     0.24167754
C      0.94256641    -0.42007030    -0.29994512
C      0.49875625    -0.52030358     1.11719888
C      1.43021599    -0.29331296     2.28606535
C      0.77349041     0.18935367     3.58643268
N     -0.52030161     0.61132540     3.48082647
O      1.38190881     0.19891705     4.63777680
H      1.59638952     1.98448863     0.60660267
H      0.31428240     2.47360786    -0.51439445
H     -0.01157294     2.41726022     1.22631148
H      0.55143829    -1.09865300    -1.05347835
H      1.96659985    -0.09066856    -0.47475282
H     -0.28126608    -1.25241445     1.32667250
H      1.94575161    -1.22642031     2.53634996
H      2.21987796     0.42425161     2.04424464
H     -1.02222735     0.61824250     2.60988532
H     -0.97585230     0.94441687     4.31443185
      17
Molecule       7863 -1627.92899017   NC(=O)CC1CC1O
N     -0.11961535     1.16884833     0.47221528
C      0.09440685    -0.13263914     0.11294192
O      1.20407436    -0.62876109     0.10419050
C     -1.16470655    -0.89916961    -0.29247928
C     -1.03420330    -2.37873669    -0.01371027
C     -1.52319370    -2.95779186     1.29993755
C     -2.24966034    -3.25422274     0.00986785
O     -3.47826759    -2.63014212    -0.24592731
H      0.68420791     1.75334631     0.63474933
H     -1.02204913     1.60312506     0.39230036
H     -2.05392752    -0.48909037     0.19406390
H     -1.30471996    -0.73398668    -1.37019397
H     -0.12731915    -2.81353959    -0.41859625
H     -0.94655543    -3.74267724     1.77670071
H     -2.01782352    -2.27574200     1.98483333
H     -2.15651531    -4.25623425    -0.40897716
H     -4.14132615    -3.04301368     0.31678130
      16
Molecule       7864 -1515.56588963   NC(=O)NC1CC1O
N     -0.10640511     1.31750275    -0.16390480
C      0.02550321    -0.04890130     0.06931144
O      1.09832453    -0.57637359     0.29869617
N     -1.16227369    -0.73882039    -0.01385706
C     -1.16211174    -2.16862115    -0.00830639
C     -2.10547233    -2.91771958     0.91364240
C     -2.37284986    -2.84839844    -0.57358222
O     -3.36580606    -1.97991770    -1.04946239
H      0.71122244     1.83160353     0.12755279
H     -0.97664825     1.75122832     0.10690652
H     -1.94648258    -0.31449436    -0.48726165
H     -0.18095136    -2.58711520    -0.19450020
H     -1.78291261    -3.85984801     1.34345677
H     -2.74037327    -2.30863400     1.54859417
H     -2.23154867    -3.74656314    -1.17268681
H     -4.22240225    -2.31170662    -0.76249300
      15
Molecule       7865 -1449.92965419   NC(=O)OC1CC1O
N     -0.33047650     1.23305662    -0.06051109
C     -0.05902605    -0.10426466    -0.08828124
O      0.99184714    -0.60449699    -0.40114233
O     -1.18251492    -0.79802712     0.27341601
C     -1.08329507    -2.21172456     0.21907404
C     -2.22991574    -2.95283755     0.84626907
C     -2.10117340    -2.87627791    -0.66447014
O     -2.98627192    -2.08283003    -1.39042786
H      0.46564940     1.84584352    -0.10558941
H     -1.14416089     1.55369815     0.43663770
H     -0.06427085    -2.56890661     0.27887304
H     -2.02008732    -3.88417613     1.36092896
H     -3.01776575    -2.34795121     1.28197987
H     -1.80636556    -3.76966036    -1.20741026
H     -2.71535189    -1.16539474    -1.26426268
      18
Molecule       7867 -1815.90447168   CC1=C(C)CC(=O)C1
C      0.08470298     1.52099067     0.08195133
C      0.00401582     0.02641577     0.04352950
C     -1.09130327    -0.74635369    -0.04602208
C     -2.52385776    -0.31952135    -0.13138477
C     -0.74687596    -2.21667770    -0.05563287
C      0.78200378    -2.24422077     0.04461946
O      1.47412269    -3.22794467     0.06823475
C      1.27063322    -0.79324661     0.10932021
H      0.69165797     1.90160237    -0.74984787
H     -0.89538973     1.99951357     0.02756115
H      0.57550649     1.86284773     1.00250272
H     -2.99021364    -0.69603249    -1.05111416
H     -3.10625862    -0.73515760     0.70122620
H     -2.64411523     0.76574544    -0.11504577
H     -1.18922291    -2.77529506     0.78111779
H     -1.07404258    -2.73700061    -0.96671101
H      1.96541514    -0.59254009    -0.71823397
H      1.84940131    -0.63148556     1.02950455
      17
Molecule       7868 -1711.72158458   CC1=C(C)NC(=O)C1
C      0.08578229     1.52509162     0.02449732
C      0.00427445     0.03423023    -0.00882947
C     -1.08462727    -0.75136741     0.03990911
C     -2.53536694    -0.41931950     0.14019260
N     -0.71118192    -2.11403309    -0.01896718
C      0.65533031    -2.28104384    -0.10963346
O      1.24552015    -3.33512888    -0.17392303
C      1.22326890    -0.85381172    -0.10906124
H      0.68209134     1.87646513     0.87699557
H      0.57030739     1.92180815    -0.87753366
H     -0.90061877     1.99056410     0.09934232
H     -3.09175930    -0.81068940    -0.72063866
H     -2.98123140    -0.86014115     1.04053719
H     -2.69161283     0.65951918     0.18027342
H     -1.34996666    -2.89184874     0.00175134
H      1.80906348    -0.69230787    -1.02248778
H      1.92085490    -0.73709788     0.72954663
      14
Molecule       7869 -1462.74339755   CC1=CC(=O)C(=N)N1
C     -0.01624831     1.48741140     0.07443488
C     -0.00094328     0.00278084    -0.04147572
C     -0.03922672    -0.76717911    -1.16589883
C     -0.00238741    -2.15981162    -0.75741601
O     -0.01534291    -3.19958673    -1.38334833
C      0.06411454    -2.11555201     0.78643111
N      0.11331539    -3.07142013     1.61395651
N      0.05947445    -0.76580140     1.10907837
H      0.88458857     1.84498854     0.58687942
H     -0.06535105     1.95307643    -0.91040241
H     -0.87876546     1.82082924     0.66338529
H     -0.08828507    -0.40247085    -2.17954032
H      0.10209897    -3.94515024     1.07808570
H      0.09576766    -0.40931169     2.04883124
      14
Molecule       7870 -1509.17282316   CC1=CC(=O)C(=O)C1
C     -0.02051172     1.47629666     0.04341749
C     -0.00034342    -0.01313000    -0.01807251
C     -0.03369593    -0.77175906    -1.13254365
C      0.00078577    -2.20479624    -0.81729004
O     -0.01509420    -3.15947501    -1.55574813
C      0.06435934    -2.28050152     0.73871090
O      0.10512064    -3.28733372     1.38841867
C      0.06296092    -0.83933148     1.24841216
H      0.87259520     1.85199599     0.55857319
H     -0.06654754     1.92594304    -0.95090507
H     -0.88136866     1.82530761     0.62763803
H     -0.08025575    -0.39486081    -2.14699594
H      0.96269759    -0.63287541     1.84158751
H     -0.79223605    -0.65944668     1.91195811
      13
Molecule       7871 -1404.14656333   CC1=CC(=O)C(=O)N1
C     -0.01961563     1.50475446     0.05742015
C     -0.00194061     0.02162507    -0.06045642
C     -0.03830700    -0.74702303    -1.17751687
C      0.00105839    -2.14625442    -0.77339993
O     -0.01190808    -3.16891743    -1.41392275
C      0.06793330    -2.10663852     0.80211504
O      0.11396928    -3.01934665     1.58026386
N      0.05971416    -0.74957660     1.10265814
H      0.88150821     1.86263153     0.56964753
H     -0.07117570     1.97126054    -0.92706045
H     -0.88153902     1.83541427     0.64919175
H     -0.08800549    -0.38441784    -2.19211639
H      0.09390190    -0.38212661     2.03956224
      13
Molecule       7872 -1398.21220628   NC1=CC(=O)C(=O)C1
N      0.04375056     1.32785699     0.00751816
C     -0.02320482    -0.01755738     0.00033261
C     -1.14780852    -0.79242397     0.00282067
C     -0.82022122    -2.20331216    -0.00710699
O     -1.54094388    -3.17764104    -0.00822452
C      0.73428081    -2.27029283    -0.01694927
O      1.40391943    -3.26469347    -0.02655291
C      1.25035056    -0.82545858    -0.01201949
H      0.92845817     1.80374595     0.00489279
H     -0.79002320     1.89077716     0.01588522
H     -2.16367012    -0.41845592     0.01112293
H      1.86547298    -0.62570193    -0.89768763
H      1.87638596    -0.63557403     0.86815289
      14
Molecule       7873 -1472.79107916   CC1=CC(=N)NC1=O
C      0.00258734     1.48932086    -0.01770499
C     -0.05266170     0.00198023    -0.01464765
C     -1.08111375    -0.84450573    -0.16319669
C     -0.60239816    -2.24119589    -0.08052401
N     -1.34380969    -3.27061629    -0.18465922
N      0.77654792    -2.14565187     0.12683384
C      1.19471522    -0.81849310     0.17948988
O      2.32662663    -0.42995891     0.34695233
H      0.67429562     1.84730176    -0.80561346
H     -0.98593867     1.92768770    -0.16983807
H      0.41354787     1.86056556     0.92749885
H     -2.12548597    -0.61606297    -0.32226806
H     -0.80558561    -4.13501808    -0.09699599
H      1.40807216    -2.92326094     0.22712230
      13
Molecule       7874 -1407.49369884   CC1=CC(=N)OC1=O
C      0.01094975     1.49370426    -0.02294108
C     -0.06557179     0.00773644    -0.00528232
C     -1.09205232    -0.83634726    -0.17284350
C     -0.59979060    -2.21289574    -0.05491279
N     -1.27068044    -3.27649437    -0.15363927
O      0.76504824    -2.15994709     0.19045378
C      1.14980645    -0.82621878     0.23180867
O      2.27855429    -0.48915879     0.42856256
H      0.71008731     1.83152812    -0.79546664
H     -0.96627241     1.94355946    -0.20824031
H      0.39969801     1.86803305     0.93019067
H     -2.13152508    -0.61312631    -0.36527072
H     -0.67458894    -4.09684777    -0.02869067
      14
Molecule       7875 -1517.68687163   CC1=CC(=O)CC1=O
C     -0.03145485     1.50534749     0.05436420
C     -0.00667299     0.01996004    -0.04814924
C     -0.03649778    -0.76942905    -1.13814806
C      0.00645340    -2.21034698    -0.77702196
O     -0.00817634    -3.13789435    -1.55052747
C      0.07211395    -2.29234637     0.74848642
C      0.06100817    -0.83236840     1.18713631
O      0.09872678    -0.40433652     2.31563278
H      0.85901274     1.86208785     0.58352292
H     -0.08144503     1.98353384    -0.92567873
H     -0.88831416     1.82789356     0.65599500
H     -0.08570324    -0.44709154    -2.17200253
H     -0.78047062    -2.84234321     1.15863811
H      0.97829766    -2.80598434     1.08425297
      14
Molecule       7876 -1472.78919663   CC1=CC(=O)NC1=N
C     -0.03471902     1.48646593     0.07290285
C     -0.00839198     0.00061688    -0.02057919
C     -0.02963670    -0.80337417    -1.09368509
C      0.01400959    -2.22733393    -0.65646470
O      0.01106887    -3.23641263    -1.31983827
N      0.06147122    -2.17043618     0.74107580
C      0.05120970    -0.85760299     1.20223446
N      0.08310993    -0.39649743     2.38791874
H      0.85308670     1.85326434     0.59830647
H     -0.07954962     1.94613161    -0.91651056
H     -0.89624287     1.81829998     0.66147087
H     -0.07143782    -0.52776200    -2.13770359
H      0.09788853    -2.99353458     1.31953232
H      0.12225431    -1.14071424     3.08714806
      13
Molecule       7877 -1419.80919968   CC1=CC(=O)NC1=O
C     -0.03359308     1.49435334     0.05004774
C     -0.00824517     0.01016541    -0.04694576
C     -0.03819651    -0.81001154    -1.10365681
C      0.01055631    -2.23127901    -0.63950350
O      0.00167816    -3.24272485    -1.29497194
N      0.07083720    -2.15936989     0.75691764
C      0.06346058    -0.84277305     1.20119614
O      0.10565827    -0.46544304     2.34624230
H      0.85949743     1.85850426     0.56947289
H     -0.08711361     1.96120558    -0.93534663
H     -0.89038363     1.82347648     0.64802781
H     -0.08925013    -0.55946278    -2.15407556
H      0.11222737    -2.96339689     1.36239813
      13
Molecule       7878 -1407.77858814   CC1=CC(=O)OC1=N
C     -0.03553785     1.50234336     0.05808417
C     -0.00875777     0.01756346    -0.03186538
C     -0.03081769    -0.79945581    -1.09439814
C      0.01471072    -2.19947423    -0.62584004
O      0.01379583    -3.23039885    -1.22612326
O      0.06479668    -2.16181328     0.77323399
C      0.05246100    -0.84295610     1.17290063
N      0.08776922    -0.44191682     2.36869145
H      0.85347938     1.86645912     0.58316959
H     -0.08201591     1.96275630    -0.93052532
H     -0.89659815     1.83092696     0.64903066
H     -0.07411154    -0.54791508    -2.14382927
H      0.12740596    -1.22824595     3.01962610
      13
Molecule       7879 -1358.33711707   NC1=CC(=N)NC1=O
N      0.04519207     1.34061165    -0.10161456
C     -0.08661701    -0.00548014    -0.04429326
C     -1.13851136    -0.85487762    -0.02244498
C     -0.63333000    -2.22858358    -0.01248439
N     -1.33953093    -3.28840823     0.01208635
N      0.77830889    -2.12695090    -0.03439799
C      1.18719648    -0.81385405    -0.03371236
O      2.31641210    -0.37554706    -0.01490420
H      0.97507615     1.69620258     0.06379937
H     -0.72795481     1.94065919     0.12781560
H     -2.19430613    -0.63319724    -0.01791265
H     -0.75838624    -4.12819280     0.01102021
H      1.41537137    -2.90530510     0.00288314
      12
Molecule       7880 -1293.11127283   NC1=CC(=N)OC1=O
N      0.05078078     1.34336670     0.10120377
C     -0.09238227     0.00208495     0.03780160
C     -1.14641459    -0.84393547     0.02483668
C     -0.63020310    -2.20088785    -0.00810734
N     -1.26529270    -3.29045282    -0.02755423
O      0.78109682    -2.13954254    -0.01826100
C      1.15246464    -0.82752100     0.00127890
O      2.28676046    -0.44185392    -0.01920235
H      0.97869013     1.70648650    -0.05213846
H     -0.72715142     1.95592640    -0.07006470
H     -2.20267715    -0.62632503     0.03775132
H     -0.62567039    -4.08535043    -0.04844329
      13
Molecule       7881 -1406.71119453   NC1=CC(=O)CC1=O
N      0.07388896     1.35141504     0.00738198
C     -0.08073036     0.01908897     0.00100670
C     -1.17581236    -0.79064388     0.00329632
C     -0.78265133    -2.20056811    -0.00704248
O     -1.51894435    -3.16359720    -0.00756533
C      0.75481046    -2.26699639    -0.01668874
C      1.17279481    -0.81293675    -0.01123511
O      2.28227592    -0.33208676    -0.01552619
H      1.01754949     1.70656338     0.00366509
H     -0.69782253     1.99299815     0.01585556
H     -2.21372833    -0.48377319     0.01143440
H      1.13946156    -2.80016738     0.85865568
H      1.12883088    -2.79056843    -0.90236685
      13
Molecule       7882 -1360.02260751   NC1=CC(=O)NC1=N
N      0.10418197     1.32861833     0.07676271
C     -0.05052849    -0.00719113     0.02810447
C     -1.13345905    -0.82337430     0.01288581
C     -0.66939485    -2.21401692    -0.00890424
O     -1.28818568    -3.25176923    -0.03289874
N      0.75223972    -2.14899517     0.00275690
C      1.19493226    -0.84747963     0.00508050
N      2.35542678    -0.32368526    -0.01525530
H      1.04376758     1.68092337    -0.02511426
H     -0.67095877     1.95341621    -0.05224316
H     -2.17938218    -0.56040985     0.01963348
H      1.33054536    -2.97088580    -0.04301917
H      3.10102498    -1.01942904    -0.03470889
      12
Molecule       7883 -1307.34632513   NC1=CC(=O)NC1=O
N      0.06102048     1.32959887     0.00721895
C     -0.08364179    -0.00405667     0.00093761
C     -1.13949235    -0.85195539     0.00304324
C     -0.62715697    -2.22766683    -0.00738363
O     -1.21456197    -3.28129379    -0.00951677
N      0.79690963    -2.12300086    -0.01596134
C      1.20087095    -0.81649281    -0.01178144
O      2.32053184    -0.35702485    -0.01612556
H      1.00056754     1.69468208     0.00317505
H     -0.71796727     1.96222204     0.01561456
H     -2.19501833    -0.62959051     0.01089067
H      1.41338676    -2.91906967    -0.02401834
      12
Molecule       7884 -1295.79952339   NC1=CC(=O)OC1=N
N      0.08854545     1.34322614     0.00735791
C     -0.05754126     0.01148870     0.00093004
C     -1.13002791    -0.81951875     0.00289090
C     -0.64512032    -2.18794473    -0.00777584
O     -1.19780400    -3.24468967    -0.01001079
O      0.79197635    -2.13814037    -0.01606559
C      1.16658054    -0.83648788    -0.01117342
N      2.33918930    -0.36588588    -0.01560411
H      1.02656212     1.71156941     0.00395839
H     -0.69432454     1.97118803     0.01598484
H     -2.18106227    -0.57942673     0.01069091
H      3.04240018    -1.10549275    -0.02390948
      16
Molecule       7885 -1624.92070977   CC1=CC(O)C(=O)C1
C      0.01635114     1.49180560     0.05247347
C      0.01183739    -0.00178944    -0.00370439
C      0.05644060    -0.76812949    -1.10041853
C     -0.03395484    -2.23776115    -0.79096275
O      0.89202141    -3.04957601    -1.47578411
C      0.22002170    -2.23958609     0.72667310
O      0.67409108    -3.18476218     1.31860720
C     -0.05389822    -0.83629333     1.26104954
H      0.85443703     1.85946599     0.65794045
H      0.09552824     1.93005423    -0.94584422
H     -0.89836025     1.87441269     0.52300489
H      0.10702196    -0.39662917    -2.11744182
H     -1.06398012    -2.60498234    -0.96811165
H      1.15978322    -3.73208223    -0.84408768
H      0.67463118    -0.55369963     2.02973315
H     -1.04324027    -0.79985849     1.74005414
      15
Molecule       7886 -1519.87060458   CC1=CC(O)C(=O)N1
C      0.03186953     1.51168542     0.02443183
C     -0.06808409     0.02603594    -0.01907692
C     -1.12409549    -0.76702441    -0.23846714
C     -0.70324734    -2.20295193    -0.09586183
O     -1.02062480    -3.02499969    -1.19962713
C      0.82839564    -2.08816510     0.07394855
O      1.61971056    -3.00246226     0.02568509
N      1.09522181    -0.74755108     0.23076451
H      0.76198476     1.88043628    -0.70676119
H     -0.93510194     1.96518662    -0.20042844
H      0.35761887     1.85953522     1.01194230
H     -2.13702563    -0.43553087    -0.40945127
H     -1.11130710    -2.63118087     0.83849096
H     -0.37923799    -3.74873200    -1.18149879
H      2.03475433    -0.38201926     0.20549921
      18
Molecule       7887 -1813.26516686   CC1C=C(C)CC1=O
C     -0.15072913     1.59576301     0.04984759
C      0.01174598     0.06957309    -0.02397535
C      0.76622088    -0.45983766    -1.21558031
C      1.80704607    -1.23690563    -0.89629432
C      2.74897158    -1.91230489    -1.84121926
C      1.94622559    -1.38271297     0.60002917
C      0.83680819    -0.48009131     1.15706634
O      0.65098356    -0.22004640     2.31709766
H      0.81799229     2.09738439    -0.04056634
H     -0.79695396     1.95946977    -0.75458501
H     -0.59399278     1.87663490     1.00888291
H     -0.99160007    -0.37988399     0.04220509
H      0.47709227    -0.22120726    -2.23441100
H      2.49965840    -1.69140691    -2.88276379
H      3.78453232    -1.59576685    -1.66235138
H      2.73121158    -3.00175934    -1.70913123
H      1.79935911    -2.41468731     0.94876342
H      2.92459652    -1.07139020     0.98908050
      17
Molecule       7888 -1709.54098918   CC1C=C(C)NC1=O
C     -0.14324826     1.56896153     0.03421797
C      0.01243488     0.04220250    -0.02978019
C      0.79483539    -0.50108712    -1.19935003
C      1.82533363    -1.23057764    -0.75298979
C      2.88013815    -1.97578467    -1.49725707
N      1.82949204    -1.24801931     0.65766154
C      0.80164397    -0.48948818     1.18482009
O      0.59205209    -0.28654223     2.35908103
H      0.82909983     2.06411268    -0.04721948
H     -0.77799138     1.93017188    -0.78008871
H     -0.59607800     1.85422475     0.98762190
H     -0.98867696    -0.40968939     0.02056021
H      0.55261091    -0.33294557    -2.23858952
H      3.88235487    -1.61052135    -1.24116226
H      2.85494689    -3.04616533    -1.25924470
H      2.73927062    -1.86097606    -2.57370329
H      2.53347970    -1.68050348     1.23328301
      17
Molecule       7889 -1649.98532049   CC1N=C(C)NC1=N
C     -0.06350400     1.55119320     0.01307421
C      0.04652440     0.02554667    -0.00060115
N      0.81833689    -0.46673740    -1.15500806
C      1.77512004    -1.17302623    -0.68746841
C      2.81585055    -1.86966909    -1.50055694
N      1.79812720    -1.27568143     0.70718649
C      0.75189082    -0.52804032     1.24124891
N      0.41609391    -0.31432325     2.44758536
H      0.93037533     2.00854684     0.02513463
H     -0.59095569     1.89900809    -0.87848121
H     -0.60383361     1.87234579     0.90692609
H     -0.96357195    -0.40083724    -0.05051144
H      2.63694826    -1.67062694    -2.55695504
H      3.82010687    -1.52077731    -1.23455927
H      2.78670858    -2.95152623    -1.32899183
H      2.50598438    -1.74484123     1.24720691
H      1.03646970    -0.78463791     3.10884611
      16
Molecule       7890 -1600.79297069   CC1N=C(C)NC1=O
C     -0.06505054     1.55558144     0.00077968
C      0.04840809     0.02990544    -0.02087444
N      0.83021087    -0.46665944    -1.16078190
C      1.78086099    -1.17454725    -0.67919769
C      2.82607001    -1.87656061    -1.48021609
N      1.79106714    -1.26643999     0.71743009
C      0.74099812    -0.52035366     1.23783561
O      0.47517752    -0.35947506     2.40356484
H      0.92690919     2.01671059     0.01433647
H     -0.59383449     1.90637968    -0.88831950
H     -0.60815167     1.87262147     0.89485845
H     -0.96008084    -0.40206114    -0.06912282
H      2.65648900    -1.68094357    -2.53891594
H      3.82839026    -1.52922018    -1.20556870
H      2.79251910    -2.95745892    -1.30387883
H      2.47158264    -1.74807895     1.28282324
      15
Molecule       7891 -1535.01617313   CC1N=C(C)OC1=O
C     -0.09838318     1.54782753    -0.01133504
C      0.02749071     0.02167439    -0.01952694
N      0.79638818    -0.48744340    -1.15546429
C      1.75425558    -1.16104631    -0.66537687
C      2.82554226    -1.88479462    -1.39704569
O      1.83326806    -1.24737647     0.71759459
C      0.76311735    -0.50903232     1.21049879
O      0.55676573    -0.37226643     2.37513821
H      0.88889057     2.01812947    -0.01550877
H     -0.64199063     1.87972413    -0.89839968
H     -0.63573767     1.87046302     0.88395608
H     -0.97751652    -0.41943812    -0.03572363
H      3.80873737    -1.50285165    -1.10458689
H      2.80242147    -2.95004334    -1.14639068
H      2.68315043    -1.75546362    -2.46957190
      15
Molecule       7892 -1485.39335183   CC1N=C(N)NC1=O
C     -0.06704755     1.55003470     0.00161117
C      0.05794450     0.02513608    -0.03792763
N      0.85480066    -0.46176595    -1.16838479
C      1.80418714    -1.16004390    -0.66788842
N      2.83814736    -1.73414167    -1.37195674
N      1.78917106    -1.29001026     0.72472464
C      0.74043572    -0.52475752     1.22865764
O      0.47695733    -0.34936020     2.39182935
H      0.92120350     2.01789872     0.03789852
H     -0.58095895     1.90560338    -0.89454609
H     -0.63055911     1.85519114     0.88738692
H     -0.94988320    -0.40988645    -0.09093680
H      2.66946775    -1.71953618    -2.36863688
H      3.14399126    -2.63862903    -1.04165699
H      2.53169802    -1.65720978     1.29849412
      17
Molecule       7893 -1706.00999340   CN1C=C(C)CC1=O
C     -0.00559931     1.47537783     0.00955973
N     -0.01934896     0.03119473     0.00070485
C     -1.16631338    -0.78509337     0.00331445
C     -0.86372225    -2.08888539    -0.00632497
C     -1.80129156    -3.24935961    -0.00703488
C      0.64261593    -2.20082754    -0.01656791
C      1.12742662    -0.74332963    -0.01157458
O      2.26476945    -0.32387911    -0.01582180
H      1.04078592     1.78562119     0.00276120
H     -0.50763645     1.88622224    -0.87413312
H     -0.49272699     1.87536061     0.90650778
H     -2.14139800    -0.31651328     0.01244231
H     -2.84352464    -2.91643505     0.00137742
H     -1.65977605    -3.88478212    -0.89108270
H     -1.64877405    -3.89475614     0.86791390
H      1.04836698    -2.72620756     0.85637425
H      1.03713206    -2.71630897    -0.90048474
      16
Molecule       7894 -1584.04662549   CC1CC(=O)C(=N)N1
C      0.09885735     1.55554717     0.05549857
C     -0.01787741     0.02954157    -0.01988107
C      0.70246816    -0.57511108    -1.24818598
C      1.94553546    -1.25454431    -0.68737579
O      2.87577831    -1.71415521    -1.29538349
C      1.82002900    -1.26179205     0.82686000
N      2.64196164    -1.74889611     1.66977468
N      0.63538857    -0.63846404     1.10738791
H      1.14789320     1.86845897     0.02438595
H     -0.42860547     2.02355590    -0.78206580
H     -0.34102475     1.93497664     0.98359188
H     -1.08054413    -0.24016723    -0.03035119
H      0.09090800    -1.33710285    -1.74308955
H      0.96906421     0.16822625    -2.00289569
H      3.41551025    -2.16834705     1.14955636
H      0.39737676    -0.41111141     2.06000580
      15
Molecule       7895 -1515.11784787   CC1CC(=O)C(=N)O1
C     -0.26726894     1.50838130     0.15428107
C      0.10716019     0.05470204    -0.05794660
C      1.00914169    -0.23697922    -1.26283407
C      1.96408963    -1.30561231    -0.74654220
O      2.67612619    -2.03140620    -1.38093817
C      1.84538424    -1.26555043     0.76963096
N      2.57827948    -1.91832806     1.56334877
O      0.85544861    -0.40045616     1.10854862
H      0.63027587     2.13062458     0.22289774
H     -0.87593365     1.86521889    -0.68228997
H     -0.84309217     1.62636521     1.07595819
H     -0.79881353    -0.56204852    -0.10866764
H      0.47488030    -0.56624060    -2.15524381
H      1.60284380     0.64616698    -1.53109105
H      2.32066117    -1.72858813     2.53471841
      16
Molecule       7896 -1633.21638495   CC1CC(=O)C(=O)C1
C     -0.16960979     1.53561638    -0.01190873
C      0.06971231     0.02916989     0.03979286
C      0.79998702    -0.53873908    -1.19990457
C      1.40677806    -1.85345688    -0.73671760
O      1.75820114    -2.79270634    -1.39630221
C      1.49276495    -1.78625323     0.82344043
O      1.91886070    -2.66714336     1.51857203
C      0.93430108    -0.43378907     1.23596026
H      0.77994567     2.07845927    -0.08766191
H     -0.78193942     1.80989794    -0.87704478
H     -0.68457293     1.88596012     0.88848625
H     -0.90151606    -0.47744382     0.11517406
H      0.16974740    -0.66917410    -2.08238848
H      1.62831579     0.12690546    -1.48629694
H      1.78591953     0.25002158     1.37154315
H      0.40535387    -0.48504806     2.19020481
      15
Molecule       7897 -1529.90824605   CC1CC(=O)C(=O)N1
C     -0.16386706     1.56603303     0.01414522
C      0.05581233     0.05558948    -0.00624609
C      0.82556152    -0.45888828    -1.24346751
C      1.83798830    -1.46215983    -0.70628058
O      2.50301461    -2.24222714    -1.32759098
C      1.87056967    -1.30014322     0.83224025
O      2.61039057    -1.85596849     1.60876830
N      0.88948173    -0.39239002     1.11016398
H      0.79185828     2.09680242    -0.03988552
H     -0.78119637     1.87051139    -0.83663607
H     -0.67869361     1.87829095     0.92896683
H     -0.92245552    -0.44248838     0.04560660
H      0.18388628    -0.90638320    -2.00485331
H      1.38069427     0.35763231    -1.72091020
H      0.66990797    -0.15759799     2.06678678
      14
Molecule       7898 -1462.12279068   CC1CC(=O)C(=O)O1
C     -0.12862732     1.54606241     0.03860447
C      0.11144417     0.04986831    -0.01010229
C      0.82905194    -0.46769337    -1.26728704
C      1.80248808    -1.49573083    -0.72689369
O      2.41606217    -2.34210573    -1.31050538
C      1.88698734    -1.24548346     0.79757489
O      2.63604142    -1.74883812     1.57902811
O      0.95979628    -0.31592823     1.11840947
H      0.81317028     2.09134164    -0.07610524
H     -0.80360254     1.84188420    -0.77052970
H     -0.58179177     1.83185041     0.99109346
H     -0.83355523    -0.48658948     0.13228087
H      0.16151342    -0.88899293    -2.02082762
H      1.40966152     0.33282088    -1.74313506
      14
Molecule       7899 -1397.42468190   CC1OC(=N)C(=N)O1
C     -0.13943387     1.54135721     0.21407653
C      0.08422631     0.07285286    -0.06575985
O      0.99727581    -0.10786907    -1.14639954
C      2.03540906    -0.90386165    -0.74834196
N      2.99675409    -1.29174351    -1.46026584
C      1.81401072    -1.21297102     0.69680531
N      2.55290699    -1.91142787     1.43684723
O      0.65858320    -0.58074145     1.06429605
H      0.80932469     2.02358541     0.46276801
H     -0.56806961     2.02392467    -0.66792561
H     -0.83188550     1.65605374     1.05186085
H     -0.85148775    -0.44190415    -0.31922000
H      2.91127410    -0.93711540    -2.41408741
H      2.17610351    -1.96353654     2.38455353
      13
Molecule       7900 -1347.05826188   CC1OC(=N)C(=O)O1
C     -0.00434628     1.53086465     0.01377066
C      0.06387940     0.02243281    -0.01279341
O      0.73332290    -0.43610982    -1.18878707
C      1.78005357    -1.21626149    -0.83474719
N      2.53925257    -1.78175832    -1.66228982
C      1.83112042    -1.23987238     0.67396383
O      2.61418398    -1.80386562     1.37583220
O      0.80135243    -0.47495400     1.10938450
H      1.00378093     1.95255884    -0.00440556
H     -0.55727010     1.88553667    -0.85941229
H     -0.51798729     1.86182119     0.91961470
H     -0.93058942    -0.43749380     0.01401832
H      3.24917699    -2.30393304    -1.14539056
      12
Molecule       7901 -1292.41473731   CC1OC(=O)C(=O)O1
C     -0.00205616     1.53043369     0.01102688
C      0.04735767     0.02127414     0.00433556
O      0.75041493    -0.46122497    -1.14337104
C      1.79206909    -1.23915500    -0.75965990
O      2.54799059    -1.78582540    -1.49697355
C      1.78429855    -1.24620879     0.77433786
O      2.53274032    -1.79968022     1.51420515
O      0.73878285    -0.47179370     1.15462632
H      1.01128730     1.93974203     0.01832391
H     -0.52655285     1.88344408    -0.88014181
H     -0.53604793     1.87526245     0.89975796
H     -0.95223323    -0.42641805    -0.00277129
      15
Molecule       7902 -1497.37439012   CN1CC(=O)C(=O)C1
C     -0.32116050     1.42751092     0.30593337
N      0.10820859     0.07296623    -0.04530357
C     -1.03266672    -0.81352116    -0.34408737
C     -1.44741050    -1.43497885     0.98539441
O     -2.48355619    -1.95394257     1.29699254
C     -0.20006096    -1.28058120     1.91160209
O     -0.12653432    -1.66300639     3.04666047
C      0.84700235    -0.57981235     1.05231609
H      0.56044966     2.04290113     0.50607745
H     -0.85201003     1.86722672    -0.54309466
H     -0.98413283     1.48543922     1.18874719
H     -1.85454418    -0.27707749    -0.82159308
H     -0.71725843    -1.61587035    -1.02787911
H      1.53613029    -1.33521270     0.64579320
H      1.44072823     0.13292676     1.62745803
      14
Molecule       7903 -1445.66823738   OC1CC(=O)C(=O)C1
O      0.18312794     1.21826905    -0.56208306
C      0.05526500    -0.05643186     0.03537330
C      0.50777707    -0.11137759     1.51204112
C     -0.33067546    -1.21217125     2.14551802
O     -0.11196765    -1.84045427     3.14356742
C     -1.57690095    -1.41480756     1.22218238
O     -2.45134498    -2.21002870     1.42724773
C     -1.43113665    -0.44357757     0.06203953
H      1.12018860     1.42410997    -0.64468923
H      0.61382594    -0.81092147    -0.53945081
H      1.57800564    -0.26774842     1.66520252
H      0.23184121     0.83933928     1.98992507
H     -2.01336229     0.45877380     0.29693245
H     -1.81404181    -0.84984086    -0.87535433
      16
Molecule       7904 -1630.23069490   CC1=CC(O)CC1=O
C      0.00431421     1.52297931     0.02644199
C     -0.04109254     0.03062360     0.01777955
C     -1.08857583    -0.79771072     0.13103747
C     -0.72131799    -2.26492140     0.08411738
O     -1.48578951    -2.99072610    -0.87079754
C      0.80327037    -2.25313207    -0.16514507
C      1.20716137    -0.77607613    -0.11620472
O      2.33109142    -0.33274621    -0.16595519
H      0.67751568     1.87703621     0.81453140
H      0.41435900     1.90112374    -0.91646863
H     -0.98444063     1.96115441     0.18049190
H     -2.12549367    -0.49456274     0.24038560
H     -0.95911129    -2.74880206     1.03834698
H     -1.38722527    -2.54800490    -1.72148511
H      1.37911154    -2.83094722     0.56248527
H      1.03171612    -2.66809695    -1.15229939
      18
Molecule       7905 -1818.15409313   CC1CC(=O)C(C)=C1
C     -0.05116737     1.61228041    -0.05099027
C      0.02170951     0.07885206     0.01196878
C      0.73054267    -0.57353353    -1.19590952
C      1.84777761    -1.43925593    -0.59973345
O      2.60920098    -2.15238568    -1.21337188
C      1.82875844    -1.24529013     0.87528088
C      2.82120186    -1.92757427     1.75877214
C      0.82408763    -0.41777267     1.19392914
H      0.95016110     2.04562257    -0.14750615
H     -0.64705744     1.93916118    -0.90884964
H     -0.51003853     2.02459008     0.85390252
H     -1.00618519    -0.30027242     0.09813564
H      0.06999355    -1.19152099    -1.81064665
H      1.17589153     0.17167796    -1.86369840
H      3.84205859    -1.63867327     1.48579202
H      2.65981442    -1.69083019     2.81332202
H      2.76699244    -3.01389770     1.62862019
H      0.58016522    -0.10435019     2.20575491
      16
Molecule       7906 -1588.95625958   CC1CC(=O)C(N)=N1
C     -0.10238180     1.55775409     0.01891948
C      0.05467258     0.03719691    -0.00145236
C      0.81824317    -0.50259139    -1.23537194
C      1.90641353    -1.36617858    -0.62382835
O      2.71088696    -2.09436102    -1.15245763
C      1.77269549    -1.15071570     0.86140617
N      2.69407278    -1.72200782     1.67822058
N      0.78092451    -0.41347753     1.20352822
H      0.87699032     2.04626871    -0.02991003
H     -0.70165931     1.90009730    -0.83106291
H     -0.59234284     1.87509473     0.94309694
H     -0.94753680    -0.40952216     0.03947928
H      0.20412945    -1.08517994    -1.92729741
H      1.28573342     0.29984993    -1.81720756
H      3.26498651    -2.44169606     1.26308701
H      2.49300844    -1.79019683     2.66193870
      17
Molecule       7907 -1711.26915026   CC1NC(=O)C(C)=C1
C     -0.04074514     1.61733610    -0.04923512
C      0.01747451     0.08487932     0.01936012
N      0.75861580    -0.50948747    -1.07545741
C      1.80168668    -1.30612663    -0.66437449
O      2.56161544    -1.93706183    -1.37109787
C      1.79626105    -1.22419776     0.83540051
C      2.81668694    -1.95341843     1.64100255
C      0.78144190    -0.44132605     1.21202299
H      0.96866423     2.03751482    -0.05907299
H     -0.56403322     1.94642285    -0.95273161
H     -0.58021973     2.01803151     0.81486934
H     -1.01404723    -0.30242069     0.04171487
H      0.50881184    -0.41874487    -2.04574282
H      3.82640225    -1.63377697     1.36128984
H      2.67954219    -1.79187743     2.71293408
H      2.76972675    -3.02854954     1.43627591
H      0.50337117    -0.17574886     2.22502408
      17
Molecule       7908 -1697.42127129   CC1OC(=N)C(C)=C1
C     -0.10548015     1.53633672    -0.00580577
C      0.02059054     0.01468916    -0.02287265
O      0.85884679    -0.39308810    -1.12130883
C      1.90611127    -1.14184649    -0.65223186
N      2.82001007    -1.65528746    -1.36408032
C      1.78818934    -1.24917494     0.81623282
C      2.78649804    -1.99964681     1.63102245
C      0.69054489    -0.58277076     1.18252465
H      0.87334697     1.99905509     0.14732582
H     -0.51969589     1.89248434    -0.95271328
H     -0.77239700     1.85103594     0.80315600
H     -0.97223404    -0.42968001    -0.18689390
H      2.67572059    -1.43554928    -2.35060079
H      2.84361067    -3.04151483     1.29936323
H      3.78771167    -1.57894540     1.49164484
H      2.53675380    -1.97774385     2.69438832
H      0.30495489    -0.45974640     2.18678199
      16
Molecule       7909 -1646.69717088   CC1OC(=O)C(C)=C1
C     -0.10706708     1.53971720     0.01129776
C      0.04352571     0.02106299    -0.03806597
O      0.91543591    -0.34776718    -1.11717501
C      1.96168735    -1.09104985    -0.63967183
O      2.83073106    -1.52312901    -1.34498166
C      1.79709836    -1.23458088     0.83499593
C      2.79159223    -1.99361344     1.64602516
C      0.68037893    -0.59139231     1.17818641
H      0.86038098     2.01333761     0.19890196
H     -0.50223626     1.91007281    -0.93784000
H     -0.79858373     1.82454514     0.81038566
H     -0.93543716    -0.43681924    -0.23899811
H      2.87135662    -3.02504406     1.28647801
H      3.78876165    -1.55306975     1.54065461
H      2.52307391    -2.00868953     2.70469523
H      0.25634517    -0.49065270     2.16986317
      16
Molecule       7910 -1629.88619220   CC1=CC(=O)CC1O
C      0.06177157     1.48765816     0.02308362
C      0.00626348    -0.00120640    -0.05575986
C     -0.10351753    -0.76752509    -1.15029101
C     -0.08701837    -2.20380607    -0.79907221
O     -0.24679326    -3.14182308    -1.54507238
C      0.17916123    -2.28564199     0.71029001
C      0.06869060    -0.84317225     1.21699106
O      1.18948830    -0.52661180     2.03741200
H      0.99318612     1.80430401     0.50761784
H      0.01103052     1.95398896    -0.96299549
H     -0.76296405     1.87910514     0.63320004
H     -0.19448953    -0.42338072    -2.17378654
H     -0.50109850    -2.98964053     1.19382591
H      1.20067315    -2.64330467     0.87459014
H     -0.86293068    -0.69897847     1.78740284
H      0.98884073     0.27191711     2.53485697
      18
Molecule       7911 -1818.05557414   CC1CC(=O)C=C1C
C     -0.09311065     1.55953021     0.03495105
C      0.03216880     0.02734715     0.01180584
C      0.79920602    -0.51354753    -1.21388761
C      1.94254365    -1.37010206    -0.64717948
O      2.75595578    -1.98636436    -1.29783930
C      1.84368752    -1.29014206     0.82188698
C      0.80259032    -0.53221144     1.20120628
C      0.37691942    -0.24363070     2.60441224
H      0.89564819     2.03132212     0.02913233
H     -0.63910156     1.91104356    -0.84567705
H     -0.63131350     1.91032897     0.92075384
H     -0.98498398    -0.38886325     0.03960103
H      0.17955687    -1.12132836    -1.87940453
H      1.22430587     0.28906950    -1.82574209
H      2.53581096    -1.80379652     1.47833179
H      0.98443127    -0.78630796     3.33212317
H      0.45189023     0.82746929     2.82731115
H     -0.67475329    -0.51794928     2.75500666
      17
Molecule       7912 -1705.15093293   CC1CC(=O)C=C1N
C     -0.06912589     1.54575817     0.04989674
C      0.02889406     0.01157065     0.01258998
C      0.81135227    -0.52690589    -1.20267584
C      1.97795336    -1.35487633    -0.62437897
O      2.81290213    -1.92835136    -1.29413142
C      1.86668077    -1.30086373     0.82530199
C      0.79181433    -0.56169558     1.19805358
N      0.33196090    -0.33868874     2.45706539
H      0.92831864     1.99751927     0.04857894
H     -0.60882146     1.91204833    -0.82825657
H     -0.60377295     1.91126632     0.93392316
H     -0.99035388    -0.39643200     0.03119958
H      0.20175158    -1.16018345    -1.85343695
H      1.21313446     0.27649270    -1.82839004
H      2.55892068    -1.80286058     1.48924038
H      0.91153753    -0.57827520     3.24443624
H     -0.33614433     0.39613125     2.61517423
      17
Molecule       7913 -1710.45276044   CC1NC(=O)C=C1C
C     -0.05757430     1.57534903     0.02377621
C      0.02298845     0.04161886     0.02494319
N      0.78744515    -0.48417783    -1.08538072
C      1.85564002    -1.26868879    -0.70179512
O      2.64320842    -1.82381662    -1.43939189
C      1.80306853    -1.26860370     0.78799946
C      0.77065457    -0.53571737     1.21803776
C      0.33511652    -0.27106445     2.62173879
H      0.94497753     2.01032773     0.06724660
H     -0.55013957     1.93263264    -0.88585179
H     -0.63747660     1.93603330     0.87882653
H     -1.00334103    -0.36106568     0.01794860
H      0.57402974    -0.31317815    -2.05328712
H      2.52300250    -1.80975071     1.38645725
H      0.96062450    -0.80957356     3.33730887
H      0.38767627     0.79784093     2.86171482
H     -0.70653315    -0.57696105     2.77839291
      16
Molecule       7914 -1594.11375990   CC1NC(=O)C=C1N
C     -0.02182018     1.53256355     0.01158825
C     -0.01420580    -0.00389710     0.03497530
N      0.70369413    -0.58756323    -1.08016168
C      1.86596414    -1.25000886    -0.67594215
O      2.71252879    -1.68758957    -1.42738160
C      1.81284906    -1.28349131     0.79670630
C      0.74405365    -0.58137308     1.22117060
N      0.25563969    -0.40270968     2.48897384
H      1.00106845     1.91968292     0.01895816
H     -0.52749633     1.89779425    -0.88768631
H     -0.55910342     1.94435267     0.87315188
H     -1.05400791    -0.36316375     0.06470733
H      0.67295490    -0.17715214    -1.99971443
H      2.54683166    -1.80269652     1.39503853
H      0.87964709    -0.61500397     3.25197420
H     -0.32106317     0.40751161     2.65430355
      17
Molecule       7915 -1696.89792840   CC1OC(=N)C=C1C
C     -0.03277733     1.54433012    -0.02638679
C      0.04153942     0.01982476     0.03356407
O      0.77311309    -0.47169405    -1.10080501
C      1.83528719    -1.23667506    -0.67652884
N      2.66737829    -1.81154387    -1.43956172
C      1.81279161    -1.25839809     0.78800929
C      0.77743598    -0.54004724     1.23169487
C      0.33758625    -0.28473154     2.63428942
H      0.96844283     1.97899961     0.04392515
H     -0.48511083     1.85900650    -0.97019174
H     -0.64483567     1.93280625     0.79340338
H     -0.97650532    -0.39509834    -0.02060239
H      2.43836450    -1.62793855    -2.41762276
H      2.54766695    -1.79682318     1.36890595
H      0.97339127    -0.80837001     3.35166339
H      0.36526399     0.78560031     2.87164743
H     -0.69758958    -0.61344296     2.78930204
      16
Molecule       7916 -1580.19057980   CC1OC(=N)C=C1N
C     -0.03774999     1.53259093    -0.00525100
C      0.03641674     0.00651288     0.02314218
O      0.78319076    -0.46169812    -1.10059315
C      1.84506196    -1.24486094    -0.67164163
N      2.67350012    -1.80009561    -1.45396465
C      1.81510248    -1.29081644     0.78185689
C      0.76569300    -0.57147525     1.21855971
N      0.27985329    -0.38299853     2.48662081
H      0.96249893     1.96525485     0.08406746
H     -0.47972880     1.86357052    -0.94824896
H     -0.66369039     1.91432644     0.80899821
H     -0.97898844    -0.41206057    -0.03800055
H      2.43937697    -1.58736832    -2.42428152
H      2.54229932    -1.83593891     1.36394484
H      0.90210301    -0.60793040     3.24787389
H     -0.26179003     0.45149073     2.65027492
      16
Molecule       7917 -1646.49260279   CC1OC(=O)C=C1C
C     -0.03095151     1.53754435    -0.02000000
C      0.04445724     0.01289254     0.03843085
O      0.77317844    -0.47591833    -1.09198091
C      1.84051934    -1.23813123    -0.67320982
O      2.60117688    -1.75454561    -1.44203239
C      1.81247510    -1.25982646     0.80431125
C      0.77454810    -0.54289396     1.24199823
C      0.32732304    -0.28160072     2.64076195
H      0.97045184     1.97201454     0.04751170
H     -0.48419862     1.85056825    -0.96347976
H     -0.64131723     1.92538204     0.80106983
H     -0.97117672    -0.40581385    -0.01414727
H      2.54863725    -1.79780665     1.38415954
H      0.95272233    -0.80850529     3.36450283
H      0.36308197     0.78954321     2.87246922
H     -0.71216458    -0.59952924     2.78643858
      15
Molecule       7918 -1531.33959515   CC1OC(=O)C=C1N
C     -0.03197086     1.52860717     0.01009491
C      0.03925923     0.00220327     0.03340925
O      0.78380957    -0.46306022    -1.08563721
C      1.85716991    -1.23930308    -0.65600233
O      2.61958555    -1.73095264    -1.44044892
C      1.81900971    -1.28824386     0.80335977
C      0.76158783    -0.57395441     1.23564115
N      0.27770481    -0.37900686     2.49333729
H      0.97041586     1.95723773     0.09313757
H     -0.47768316     1.86111033    -0.93023027
H     -0.65030362     1.91124761     0.82948923
H     -0.97467494    -0.41811294    -0.02757178
H      2.54895911    -1.83037727     1.38467918
H      0.87106226    -0.61275989     3.27311617
H     -0.34063675     0.39905219     2.65471914
      15
Molecule       7919 -1519.25815534   NC1=CC(=O)CC1O
N      0.02198875     1.35139967    -0.03864367
C     -0.08173743     0.00125555     0.00583845
C     -1.17583786    -0.79921308     0.03847996
C     -0.78159789    -2.20315074     0.06219010
O     -1.49639689    -3.18086919     0.13190676
C      0.75920461    -2.25172827    -0.04839814
C      1.21655436    -0.79263583     0.08427481
O      2.18098876    -0.33043032    -0.85629340
H      0.91409786     1.71783097    -0.33520200
H     -0.78556231     1.90552374    -0.27212821
H     -2.21040260    -0.48073822     0.03672601
H      1.18431591    -2.91880449     0.70470411
H      1.03523231    -2.65887978    -1.02827966
H      1.68486733    -0.60979278     1.05815452
H      1.87388360    -0.57688728    -1.73657769
      16
Molecule       7920 -1601.10735293   CC1CC(=N)NC1=O
C     -0.22653818     1.53636754     0.01407871
C      0.10108776     0.04334421    -0.00336688
C      0.92143128    -0.46309208    -1.20731339
C      1.95071039    -1.41930258    -0.62707025
N      2.68363829    -2.19220354    -1.31469384
N      1.91583664    -1.23992130     0.75665868
C      0.92799764    -0.38077062     1.21603965
O      0.76476938    -0.06138030     2.36772190
H      0.68209273     2.13853271    -0.09156102
H     -0.90303964     1.79679131    -0.80485269
H     -0.70150258     1.80538129     0.96062272
H     -0.83609849    -0.52362782     0.07081197
H      0.32963352    -0.96161096    -1.97621067
H      1.45369182     0.36186601    -1.69376026
H      3.31851456    -2.73851233    -0.72964774
H      2.54854464    -1.69617082     1.39796387
      15
Molecule       7921 -1533.51893554   CC1CC(=N)OC1=O
C     -0.26999087     1.52670423     0.01939879
C      0.12382889     0.05137550    -0.03443026
C      0.99975576    -0.39435180    -1.21402271
C      1.93286953    -1.41481106    -0.60639464
N      2.63667422    -2.25606377    -1.21724999
O      1.91657281    -1.27516425     0.77649226
C      0.94153628    -0.38010895     1.17957884
O      0.81689882    -0.06283012     2.32113704
H      0.61400100     2.17013501    -0.03468282
H     -0.92869425     1.78122441    -0.81527258
H     -0.79002461     1.74528456     0.95488348
H     -0.78605106    -0.56325039    -0.00109060
H      0.45515409    -0.81960291    -2.05718916
H      1.59531350     0.44355907    -1.59504654
H      3.18914179    -2.81733188    -0.56707885
      16
Molecule       7922 -1640.44592155   CC1CC(=O)CC1=O
C     -0.47477279     1.49558727     0.08225437
C      0.14539509     0.10585145    -0.02730478
C      1.05700093    -0.15487203    -1.24024843
C      2.07147393    -1.21385677    -0.79357251
O      2.75832810    -1.87606404    -1.52546319
C      2.06696528    -1.28279439     0.73460057
C      1.01885601    -0.26809264     1.18292138
O      0.89922931     0.18494692     2.29135144
H      0.29906840     2.26963073     0.04618127
H     -1.17824557     1.67998711    -0.73448075
H     -1.00427271     1.60001018     1.03211333
H     -0.65871156    -0.64733025    -0.03492276
H      0.54029249    -0.47053632    -2.14911986
H      1.62537610     0.75158812    -1.49338126
H      1.78485564    -2.29137953     1.06125011
H      3.05229771    -1.08031797     1.16404452
      16
Molecule       7923 -1601.08225255   CC1CC(=O)NC1=N
C     -0.17816539     1.54828885     0.03545537
C      0.07004082     0.04005994    -0.00360340
C      0.90924776    -0.46634883    -1.19569218
C      1.90009843    -1.46639005    -0.60723547
O      2.66218364    -2.19943054    -1.18557973
N      1.78678567    -1.36310728     0.77356926
C      0.82029401    -0.46761839     1.22741162
N      0.55323658    -0.11416262     2.41574691
H      0.76727136     2.10022733     0.00697196
H     -0.78263294     1.86332700    -0.82037615
H     -0.69883756     1.82016812     0.95584669
H     -0.89882278    -0.47409707    -0.00106120
H      0.32661668    -0.94032888    -1.98793465
H      1.48587140     0.34135567    -1.66078158
H      2.38900356    -1.89677159     1.38377513
H      1.15543056    -0.57337179     3.10086647
      15
Molecule       7924 -1551.04150995   CC1CC(=O)NC1=O
C     -0.14948267     1.56215825     0.02256805
C      0.06522651     0.04740785    -0.02013183
C      0.89047972    -0.48778654    -1.20692685
C      1.92662835    -1.43280117    -0.60183925
O      2.71344595    -2.14152287    -1.17393405
N      1.81386216    -1.31314143     0.78037332
C      0.81491773    -0.45318778     1.22124586
O      0.59377621    -0.17626048     2.37266218
H      0.80530340     2.09551112    -0.03494142
H     -0.77233706     1.88978354    -0.81442048
H     -0.63944250     1.84534410     0.95703732
H     -0.91359149    -0.44696851     0.00821286
H      0.30446543    -1.02002714    -1.95909355
H      1.42796814     0.31212702    -1.72767254
H      2.42515950    -1.80543789     1.41689802
      15
Molecule       7925 -1533.51328795   CC1CC(=O)OC1=N
C     -0.21700440     1.54618141     0.02800862
C      0.06571996     0.04567669    -0.02383757
C      0.94082078    -0.44554004    -1.18661099
C      1.80725427    -1.53385538    -0.57770021
O      2.49508174    -2.34814040    -1.10750070
O      1.71815508    -1.44803321     0.80253270
C      0.81649542    -0.46793510     1.19183484
N      0.65641547    -0.09505835     2.38047775
H      0.71588195     2.11886935     0.02567113
H     -0.81333838     1.85692267    -0.83463741
H     -0.76123785     1.79542842     0.94104659
H     -0.88938477    -0.49524490    -0.04583242
H      0.39517637    -0.83516716    -2.04693726
H      1.60828900     0.34391507    -1.55235968
H      1.27221252    -0.60321490     3.01675765
      15
Molecule       7926 -1485.75793483   CC1NC(=N)NC1=O
C      0.01485549     1.55465555    -0.02554318
C     -0.00028346     0.02251611    -0.00922330
N      0.70879181    -0.61305894    -1.10697873
C      1.84980086    -1.27151663    -0.70041261
N      2.72232650    -1.76208530    -1.48321124
N      1.79568550    -1.26672155     0.70623349
C      0.74857227    -0.52918940     1.21450191
O      0.48776522    -0.34159979     2.37681023
H      1.03978223     1.93500910    -0.07149598
H     -0.53692963     1.93689650    -0.88958319
H     -0.45903852     1.93256928     0.88404665
H     -1.03953447    -0.32713291     0.04636959
H      0.68701762    -0.25043764    -2.04566006
H      3.47658986    -2.21352425    -0.97244925
H      2.47210886    -1.73026050     1.29103975
      15
Molecule       7927 -1535.70266849   CC1NC(=O)CC1=O
C     -0.09894290     1.59160326     0.01751991
C      0.02015144     0.06605298    -0.01374550
N      0.78349629    -0.45935100    -1.13103968
C      1.84665320    -1.27363841    -0.83467111
O      2.58075225    -1.79714414    -1.64087074
C      1.91199247    -1.38632592     0.68796548
C      0.80406389    -0.47872465     1.19875199
O      0.55755780    -0.19522039     2.34002619
H      0.88910528     2.05938044    -0.02352049
H     -0.68910528     1.95499614    -0.82898762
H     -0.59326132     1.89616201     0.94326767
H     -0.98907137    -0.37241796     0.02111472
H      0.55307756    -0.27258403    -2.09499670
H      1.74331082    -2.42163646     1.00283077
H      2.89124286    -1.09183324     1.07507500
      15
Molecule       7928 -1489.67108388   CC1NC(=O)NC1=N
C     -0.02514996     1.56445537     0.01850495
C      0.00117373     0.03421752     0.01904559
N      0.76694875    -0.55224081    -1.07200335
C      1.86676247    -1.25608694    -0.65562763
O      2.72795867    -1.77862122    -1.32064870
N      1.78934779    -1.26053929     0.74885787
C      0.72475323    -0.53138921     1.24526785
N      0.34546863    -0.30564040     2.43481327
H      0.99098940     1.96976718     0.01545856
H     -0.55466887     1.94298853    -0.86145844
H     -0.53960107     1.91492630     0.91615407
H     -1.02793137    -0.34562721     0.02008252
H      0.68674639    -0.26954970    -2.03331156
H      2.47684661    -1.74404577     1.30262500
H      0.95037546    -0.75573822     3.12276189
      14
Molecule       7929 -1439.74768554   CC1NC(=O)NC1=O
C     -0.06998491     1.60058071     0.03388765
C      0.05295824     0.07815840    -0.02663155
N      0.90610794    -0.42227313    -1.09170092
C      1.88266657    -1.28028783    -0.65471748
O      2.67817990    -1.91143400    -1.30421971
N      1.77934930    -1.27300653     0.75201678
C      0.74796297    -0.49276990     1.22406090
O      0.44821456    -0.28743636     2.37313696
H      0.91882195     2.06634976     0.06466194
H     -0.60733568     1.98265752    -0.83870747
H     -0.62000539     1.88162902     0.93538407
H     -0.95028426    -0.36903638    -0.07501077
H      0.66991634    -0.39510862    -2.06897963
H      2.42350786    -1.78049974     1.33765946
      14
Molecule       7930 -1423.00824295   CC1NC(=O)OC1=N
C     -0.07024019     1.60018145     0.03313383
C      0.02196379     0.07417351    -0.00867341
N      0.86323287    -0.45179041    -1.06738784
C      1.85220001    -1.27579764    -0.62674171
O      2.67063823    -1.89430705    -1.23797039
O      1.77758734    -1.29467478     0.77169959
C      0.73297238    -0.51142467     1.20330393
N      0.41570877    -0.30424711     2.40072115
H      0.92696161     2.04615937     0.07717789
H     -0.58602425     1.98038536    -0.85367701
H     -0.62986107     1.90196292     0.92128680
H     -0.98989787    -0.35013317    -0.05987646
H      0.68611664    -0.35298901    -2.05198273
H      1.03697682    -0.79887717     3.04186181
      15
Molecule       7931 -1519.29706093   CC1OC(=N)CC1=O
C     -0.20237651     1.60804517     0.11544890
C      0.09515661     0.12249589    -0.03591543
O      0.97495601    -0.12171371    -1.14291296
C      2.09078403    -0.83998274    -0.79037588
N      3.00428621    -1.16847240    -1.59347509
C      2.05574353    -1.16685022     0.68175328
C      0.80069736    -0.47695327     1.18730153
O      0.40685984    -0.38983026     2.31875246
H      0.72239914     2.17562486     0.25353387
H     -0.71595304     1.98831033    -0.77057428
H     -0.83918029     1.75771536     0.99108761
H     -0.83651648    -0.43383384    -0.20816603
H      2.79419738    -0.82861135    -2.53393016
H      1.99183420    -2.24695435     0.84943293
H      2.94893452    -0.81671694     1.20529941
      15
Molecule       7932 -1472.57019583   CC1OC(=N)NC1=N
C     -0.03404265     1.54962093    -0.01135623
C      0.04257734     0.03209318     0.01652280
O      0.81606621    -0.46565157    -1.09929750
C      1.84302699    -1.24085482    -0.65903549
N      2.71084615    -1.84077432    -1.35042667
N      1.78973901    -1.27033786     0.72862575
C      0.75291867    -0.52251461     1.24469594
N      0.38829488    -0.28431605     2.43568951
H      0.96790161     1.98648612     0.02196616
H     -0.53785059     1.89026462    -0.91924112
H     -0.59353659     1.89177663     0.86255167
H     -0.96009310    -0.40411339    -0.05431873
H      2.55198278    -1.67774399    -2.34212487
H      2.47599649    -1.77800773     1.26170956
H      0.98719431    -0.74251776     3.12323464
      14
Molecule       7933 -1422.35186804   CC1OC(=N)NC1=O
C     -0.03392692     1.55400946    -0.02666587
C      0.03844360     0.03530997    -0.00772183
O      0.81950138    -0.46924114    -1.10990679
C      1.84602392    -1.24024645    -0.65332744
N      2.71826410    -1.84261597    -1.33363235
N      1.78250666    -1.25716183     0.73626997
C      0.73998198    -0.51565019     1.23730644
O      0.44601941    -0.33146320     2.39102907
H      0.96854612     1.98974904     0.00548211
H     -0.54001841     1.90160111    -0.93022440
H     -0.59190616     1.89422196     0.84958741
H     -0.96530554    -0.40066990    -0.07507575
H      2.56737623    -1.68699966    -2.32807765
H      2.45557780    -1.75647962     1.29555726
      14
Molecule       7934 -1468.37529503   CC1OC(=O)CC1=O
C     -0.06283849     1.56065763    -0.03178854
C      0.04848136     0.04250835    -0.00427968
O      0.77780851    -0.44336459    -1.14396374
C      1.84090063    -1.23122354    -0.80860840
O      2.56035455    -1.70778811    -1.63368316
C      1.91832680    -1.37177911     0.70356142
C      0.80357106    -0.48477492     1.22290248
O      0.53668904    -0.21312190     2.36183960
H      0.92898956     2.02142987    -0.04830022
H     -0.61362557     1.88693923    -0.91670350
H     -0.59037986     1.89638452     0.86444523
H     -0.95073073    -0.41195969    -0.02434296
H      1.76169860    -2.41508390     0.99682931
H      2.89941538    -1.07657441     1.08437820
      14
Molecule       7935 -1424.11077709   CC1OC(=O)NC1=N
C     -0.02507990     1.54106294    -0.01393376
C      0.04467174     0.02318892     0.02601712
O      0.82479217    -0.48385984    -1.07970441
C      1.85238245    -1.24727414    -0.63416360
O      2.65611690    -1.79291063    -1.33013617
N      1.78996678    -1.26995392     0.75820747
C      0.74102025    -0.52463019     1.26516828
N      0.36549661    -0.28623558     2.45066226
H      0.97836253     1.97384337     0.02551170
H     -0.51752728     1.87527561    -0.93013514
H     -0.59209720     1.89252388     0.85125852
H     -0.95766904    -0.41098191    -0.05297257
H      2.47411890    -1.77462777     1.29773369
H      0.95842727    -0.73919239     3.14661798
      13
Molecule       7936 -1356.04921755   CC1OC(=O)OC1=N
C     -0.02781972     1.55533473    -0.02534025
C      0.02809361     0.03642505     0.01334141
O      0.82299800    -0.48357539    -1.07080853
C      1.82645863    -1.24683673    -0.60114322
O      2.64184200    -1.81151905    -1.24807179
O      1.77923730    -1.28436562     0.78224349
C      0.72315685    -0.52505552     1.23442534
N      0.40251737    -0.33105244     2.43020195
H      0.97745218     1.98111811     0.03192561
H     -0.50420741     1.89301961    -0.94849339
H     -0.60770483     1.91034375     0.82986282
H     -0.97616149    -0.39054309    -0.07687825
H      1.02615312    -0.81496204     3.07665726
      15
Molecule       7937 -1485.66318090   CN1CC(=N)NC1=O
C     -0.06235777     1.39764604    -0.06711196
N     -0.01646766    -0.04262244    -0.04869917
C     -1.18560756    -0.89738995    -0.03338711
C     -0.59222138    -2.30184160    -0.01682439
N     -1.29127055    -3.36004541     0.00018600
N      0.77762643    -2.10966406    -0.02473422
C      1.15425248    -0.75535379    -0.04350299
O      2.28840774    -0.33533951    -0.05284201
H      0.96653923     1.76084721    -0.07488654
H     -0.58051791     1.76927128    -0.96007641
H     -0.57516698     1.79207128     0.81912936
H     -1.81193432    -0.73426908     0.85279213
H     -1.81788982    -0.75778044    -0.91936829
H     -0.71025148    -4.19942826     0.00919720
H      1.47198152    -2.83796730    -0.01675204
      14
Molecule       7938 -1418.96206189   CN1CC(=N)OC1=O
C     -0.05416463     1.39906410    -0.06403464
N     -0.02919608    -0.04486304    -0.04116851
C     -1.20418273    -0.88365672    -0.02767440
C     -0.58791858    -2.26686209    -0.00464217
N     -1.21414589    -3.35477340     0.01230896
O      0.78008582    -2.12326563    -0.00560019
C      1.12499498    -0.76774801    -0.02782642
O      2.26100771    -0.39170142    -0.03284720
H      0.97841012     1.75018410    -0.06683776
H     -0.56318938     1.77018359    -0.96144501
H     -0.56794301     1.79801908     0.81859944
H     -1.83260757    -0.71832483     0.85654071
H     -1.83225753    -0.74769978    -0.91707693
H     -0.57379298    -4.14966541     0.02585600
      15
Molecule       7939 -1532.27207422   CN1CC(=O)CC1=O
C     -0.04065559     1.42388479     0.00878239
N     -0.01759290    -0.02157444     0.00078610
C     -1.22774181    -0.81265531     0.00435111
C     -0.72529836    -2.26274311    -0.00691319
O     -1.43464981    -3.23185229    -0.00789847
C      0.79360526    -2.22300270    -0.01651018
C      1.15451061    -0.73999976    -0.01090794
O      2.26908580    -0.26358698    -0.01546662
H      0.99326571     1.77099435     0.00266459
H     -0.56111956     1.81458934    -0.87426917
H     -0.54731939     1.80512154     0.90393109
H     -1.84825955    -0.63508305     0.89450005
H     -1.85982908    -0.62528126    -0.87558993
H      1.21177824    -2.73270698     0.85707324
H      1.20052607    -2.72332577    -0.90075723
      15
Molecule       7940 -1481.34089568   CN1CC(=O)NC1=N
C     -0.02471088     1.39645394    -0.08348567
N      0.01316740    -0.04250096     0.00131530
C     -1.16418336    -0.87647571    -0.01049558
C     -0.59132985    -2.29614759     0.00957836
O     -1.19297276    -3.34023136     0.03022764
N      0.77526709    -2.12353830    -0.00378416
C      1.17739119    -0.77326619    -0.02396820
N      2.35016565    -0.27876823    -0.05665318
H      1.00279986     1.76026024    -0.05954752
H     -0.50126208     1.73149612    -1.01462955
H     -0.57825654     1.82591705     0.76071913
H     -1.81198693    -0.72048236     0.86272359
H     -1.78152163    -0.73824436    -0.90986271
H      1.42324850    -2.89420843     0.00483305
H      3.06561861    -0.99967552    -0.06413532
      14
Molecule       7941 -1435.68958181   CN1CC(=O)NC1=O
C     -0.05216191     1.41158826    -0.07362709
N     -0.01228768    -0.03060317    -0.04060222
C     -1.18019770    -0.88230330    -0.01743485
C     -0.58565880    -2.29646818     0.01347402
O     -1.18083249    -3.34310506     0.03944719
N      0.77746421    -2.10400374     0.00493856
C      1.15716461    -0.74609096    -0.02755382
O      2.29074304    -0.32908258    -0.04054502
H      0.97796757     1.77057377    -0.08499208
H     -0.56858281     1.77470919    -0.97058108
H     -0.56320360     1.81561108     0.80880270
H     -1.80868138    -0.72146784     0.86802232
H     -1.81392610    -0.76254037    -0.90566994
H      1.45815915    -2.84661592     0.02003500
      14
Molecule       7942 -1409.70441470   NC1CC(=N)OC1=O
N      0.11756981     1.39948184     0.35852877
C     -0.06242712     0.02255418    -0.06100684
C     -1.52044196    -0.41430807    -0.24054024
C     -1.45182870    -1.43343116    -1.35177783
N     -2.31220586    -2.29935599    -1.64190843
O     -0.25836124    -1.26251897    -2.05268692
C      0.56070982    -0.35116575    -1.41519268
O      1.57689476     0.03973531    -1.90015584
H      1.11165796     1.60689225     0.40427188
H     -0.26450109     2.02719789    -0.34479347
H      0.42563704    -0.62346173     0.68123361
H     -1.98913743    -0.82875797     0.65095915
H     -2.13052057     0.43507206    -0.57144162
H     -2.02077824    -2.85474703    -2.44797008
      14
Molecule       7943 -1427.32299806   NC1CC(=O)NC1=O
N      0.06021910     1.46492186     0.24344340
C     -0.03621515     0.03935917    -0.03207348
C     -1.47525063    -0.48220635    -0.17747858
C     -1.43762658    -1.47337738    -1.33807630
O     -2.30150875    -2.22566460    -1.70539669
N     -0.18859707    -1.33430154    -1.94417844
C      0.66000014    -0.42417593    -1.32912966
O      1.73569405    -0.06893043    -1.74048322
H      1.04269206     1.72852776     0.24737979
H     -0.36043727     1.98992697    -0.52006752
H      0.46979205    -0.49052912     0.78511378
H     -1.87648770    -0.95976802     0.71745482
H     -2.16253686     0.32870426    -0.44366257
H      0.05581993    -1.83076988    -2.79050439
      14
Molecule       7944 -1410.09723562   NC1CC(=O)OC1=N
N      0.09565959     1.44536563     0.28769826
C     -0.03696833     0.03358481    -0.02154362
C     -1.48035482    -0.44224191    -0.22767848
C     -1.36465202    -1.55265111    -1.25576816
O     -2.15028518    -2.38834539    -1.57124260
O     -0.12026140    -1.46278593    -1.86874653
C      0.64186039    -0.45553796    -1.29917161
N      1.72073015    -0.02018291    -1.77197904
H      1.08353742     1.66459877     0.38667137
H     -0.22142517     1.99618305    -0.50706463
H      0.40862340    -0.53140213     0.80755045
H     -1.98499545    -0.79669110     0.67077589
H     -2.09687060     0.35604442    -0.65863880
H      1.97533048    -0.49955523    -2.63668357
      14
Molecule       7945 -1412.95805129   OC1CC(=N)NC1=O
O      0.14311059     1.31784214     0.35246232
C     -0.02274295    -0.03809036     0.02761557
C     -1.48933288    -0.43849408    -0.17161544
C     -1.46952155    -1.39756780    -1.35103834
N     -2.42206390    -2.16521658    -1.67562549
N     -0.22435529    -1.22926621    -1.97841111
C      0.62958037    -0.37090182    -1.31974514
O      1.68796468     0.05565386    -1.71640534
H      1.01873554     1.56893843     0.02746354
H      0.45205670    -0.68982072     0.78103029
H     -1.96343228    -0.89451247     0.69686436
H     -2.06189028     0.45374037    -0.44602730
H     -2.20752509    -2.71692393    -2.50819071
H      0.01352118    -1.64119137    -2.86964767
      13
Molecule       7946 -1344.49049313   OC1CC(=N)OC1=O
O      0.17223639     1.28544531     0.42429016
C     -0.02906151    -0.04444671     0.03241005
C     -1.49846087    -0.40632303    -0.17954005
C     -1.44594909    -1.37514437    -1.33751966
N     -2.31808874    -2.20838316    -1.67653133
O     -0.23749886    -1.19502474    -2.02536941
C      0.57808304    -0.33163016    -1.34024714
O      1.59257859     0.11117268    -1.78621550
H      1.04881736     1.54168815     0.10807345
H      0.43774326    -0.75111207     0.74031063
H     -2.00099054    -0.84450602     0.68133533
H     -2.04377510     0.49526835    -0.47975793
H     -2.03449570    -2.73112708    -2.50671701
      14
Molecule       7947 -1453.52214590   OC1CC(=O)CC1=O
O      0.40987891     1.12252578     0.63578017
C     -0.01491464    -0.07258384     0.05072207
C     -1.53076742    -0.18126709    -0.18109127
C     -1.68915601    -1.10533294    -1.39542542
O     -2.70128769    -1.65617658    -1.73225019
C     -0.33571751    -1.20960227    -2.12339324
C      0.56104517    -0.25882374    -1.35712873
O      1.51443330     0.36280951    -1.75576842
H      1.17543591     1.41270443     0.11615245
H      0.31547689    -0.94389831     0.64738801
H     -2.10709737    -0.53954963     0.67324288
H     -1.91931290     0.80875599    -0.45530431
H      0.03211732    -2.24005012    -2.03523631
H     -0.40095646    -0.97970476    -3.18937856
      14
Molecule       7948 -1414.16914457   OC1CC(=O)NC1=N
O      0.17567902     1.32785619     0.29376720
C      0.00919405    -0.03926071     0.02948210
C     -1.45902082    -0.44350779    -0.16128605
C     -1.44001090    -1.44989588    -1.30936365
O     -2.31745967    -2.17975528    -1.68910538
N     -0.17453069    -1.35754862    -1.89675108
C      0.67508774    -0.45222557    -1.28245971
N      1.79069361     0.03196660    -1.63888386
H      1.03897904     1.56406705    -0.07516388
H      0.46088695    -0.65341599     0.82670235
H     -1.93849936    -0.87036574     0.71986685
H     -2.03923020     0.43042018    -0.47618773
H      0.04214970    -1.86498669    -2.74287601
H      2.11312197    -0.30866264    -2.54427291
      13
Molecule       7949 -1362.61171158   OC1CC(=O)NC1=O
O      0.10044634     1.36561874     0.28178929
C     -0.01037824    -0.01225061     0.03372693
C     -1.46067424    -0.47686787    -0.13463431
C     -1.43179642    -1.43816678    -1.32193380
O     -2.29629483    -2.17703189    -1.70885322
N     -0.17872907    -1.28853728    -1.93017714
C      0.65706087    -0.39024429    -1.29601361
O      1.70937687     0.03975107    -1.69997854
H      0.97470245     1.63105478    -0.03495518
H      0.48980670    -0.60235901     0.82013231
H     -1.89602219    -0.96090537     0.74004007
H     -2.08960384     0.37973205    -0.39850088
H      0.05141003    -1.73917964    -2.80547658
      13
Molecule       7950 -1345.66393584   OC1CC(=O)OC1=N
O      0.18625187     1.31862491     0.34252125
C      0.00512968    -0.04100083     0.05899720
C     -1.45591863    -0.43076016    -0.17404902
C     -1.37936361    -1.48230737    -1.26755105
O     -2.18734902    -2.27139156    -1.63448006
O     -0.12344015    -1.39868594    -1.87812021
C      0.65408776    -0.45388451    -1.25067243
N      1.72986064     0.03090715    -1.67981511
H      1.03850012     1.56483966    -0.04364281
H      0.43313609    -0.67343651     0.85515823
H     -1.98696450    -0.81702964     0.69537447
H     -2.00713912     0.43368875    -0.56080961
H      1.99955921    -0.34691852    -2.58782275
      19
Molecule       7951 -1821.98378342   CC1CC(=N)OC1C
C     -0.70421450     1.31359212     0.01699931
C      0.14039785     0.04413861    -0.05217600
C      1.30447278     0.07280517    -1.05421547
C      2.25022878    -0.97265942    -0.50849771
N      3.17185299    -1.55038125    -1.14965676
O      1.95033057    -1.21159680     0.80477559
C      0.86776330    -0.36355719     1.25364267
C      1.43524991     0.77697580     2.09267884
H     -0.09403257     2.19284812     0.24587764
H     -1.20133346     1.49564767    -0.94081496
H     -1.48335729     1.23454404     0.78271231
H     -0.51214067    -0.79529260    -0.32224996
H      1.02206472    -0.15065091    -2.08351998
H      1.80419827     1.04954682    -1.05584049
H      3.66857016    -2.20594545    -0.54317920
H      0.22892776    -0.99234749     1.88205753
H      2.05690593     1.44917179     1.49284493
H      0.63142212     1.36399129     2.54671441
H      2.05588583     0.36835092     2.89438055
      20
Molecule       7952 -1941.07002041   CC1CC(=O)CC1C
C      0.28294336     1.68730122    -0.11612132
C      0.08844198     0.16982615     0.00747626
C      0.67756333    -0.57562236    -1.20510464
C      2.13331842    -0.87588157    -0.82883787
O      3.00226190    -1.22089613    -1.58708411
C      2.28533666    -0.66359478     0.68102296
C      0.85111701    -0.47599072     1.20681420
C      0.74815191     0.26280564     2.53941189
H      1.34022568     1.96020448    -0.21234850
H     -0.23126857     2.06441686    -1.00595186
H     -0.12023860     2.21947571     0.74999409
H     -0.98400925    -0.02931337     0.10697635
H      0.18017327    -1.54394722    -1.35209038
H      0.61779318    -0.03877149    -2.15542672
H      2.83682333    -1.48945034     1.13806114
H      2.89046460     0.24018008     0.83445481
H      0.41790440    -1.47688501     1.34161181
H      1.21849587     1.25021540     2.48984941
H     -0.29704733     0.40313443     2.83652821
H      1.24646122    -0.29894970     3.33623576
      18
Molecule       7953 -1754.51835788   CC1CC(=O)CC1O
C      0.22305060     1.63863830     0.06955530
C      0.04388809     0.11605133     0.01553726
C      0.72908589    -0.50737137    -1.21495804
C      2.16080824    -0.82757990    -0.76770862
O      3.07792555    -1.11835306    -1.48997070
C      2.21439458    -0.72415822     0.76058580
C      0.74273425    -0.61152014     1.19240413
O      0.52284212     0.09336572     2.39946162
H      1.27739326     1.92989418     0.00560171
H     -0.29809958     2.10898412    -0.77017181
H     -0.17755595     2.04419632     1.00037732
H     -1.02692294    -0.10778333     0.03245321
H      0.26219663    -1.46122974    -1.49551599
H      0.72494402     0.12238579    -2.10830822
H      2.76525714    -1.56268880     1.19460578
H      2.75059887     0.19562263     1.02619221
H      0.31659160    -1.62567242     1.26323704
H      0.94268811    -0.39359512     3.11501146
      19
Molecule       7954 -1810.11381430   CC1CC(=O)CN1C
C      0.71125222     1.56564929    -0.08158819
C     -0.01206258     0.22849829     0.09950747
C      0.27933707    -0.75809955    -1.05124239
C      1.48605056    -1.55089686    -0.54722743
O      2.21639070    -2.25441118    -1.19373194
C      1.60376709    -1.26716102     0.96095730
N      0.44761177    -0.45344243     1.33909729
C     -0.60316551    -1.22298900     1.99524347
H      1.79131805     1.42432014    -0.20156357
H      0.34493576     2.08682877    -0.97226038
H      0.55187163     2.20396299     0.79104047
H     -1.08395987     0.42093037     0.19594216
H     -0.54806434    -1.46387668    -1.19437217
H      0.48660453    -0.29763188    -2.01975147
H      1.65544995    -2.20278631     1.52462750
H      2.55053669    -0.73760167     1.13558879
H     -0.21255945    -1.66063388     2.91880626
H     -1.42677331    -0.55638119     2.26820601
H     -1.02132301    -2.04599985     1.38498797
      19
Molecule       7955 -1836.97937720   CC1CC(=O)NC1C
C     -0.77742198     1.28330017    -0.01190367
C      0.06997899     0.01462705    -0.05749299
C      1.25572707     0.04879352    -1.03761410
C      2.25927511    -0.95306945    -0.45998337
O      3.23835919    -1.41801093    -1.00044175
N      1.84009547    -1.22405774     0.81804771
C      0.72605996    -0.41264486     1.29309000
C      1.19216199     0.73651427     2.19582517
H     -0.17862589     2.16250666     0.24613448
H     -1.23560972     1.47132381    -0.98799156
H     -1.58678833     1.19940941     0.72161776
H     -0.57538130    -0.82031228    -0.35575638
H      0.99420478    -0.21358862    -2.06447679
H      1.73671605     1.03455327    -1.06760759
H      2.44079075    -1.74571981     1.43813176
H      0.02673002    -1.03851835     1.86100293
H      1.86316519     1.41765863     1.66277378
H      0.34260662     1.31237598     2.57486048
H      1.73720688     0.34111333     3.05926838
      18
Molecule       7956 -1771.65062140   CC1CC(=O)OC1C
C     -0.76794982     1.31707780    -0.01502025
C      0.04994089     0.03023764    -0.08503825
C      1.26457749     0.05843416    -1.01945719
C      2.18756424    -1.00625738    -0.43737116
O      3.11982365    -1.55154419    -0.95193127
O      1.79354737    -1.28382044     0.83627600
C      0.69215691    -0.44034373     1.24674407
C      1.22098095     0.65570815     2.16559392
H     -0.15103256     2.17278110     0.27629484
H     -1.21039271     1.54380034    -0.98984867
H     -1.58730240     1.22997239     0.70650668
H     -0.60746042    -0.78194295    -0.41907350
H      1.04552586    -0.16001127    -2.06552937
H      1.78618022     1.02307388    -0.98861801
H      0.00861969    -1.08580406     1.80642118
H      1.88950636     1.34070882     1.63437309
H      0.39818674     1.23754469     2.59081840
H      1.78353428     0.20520467     2.98724313
      17
Molecule       7957 -1651.44365250   CC1NC(=O)CC1O
C     -0.08816605     1.58521533     0.04452884
C      0.10322404     0.07484793     0.02967020
N      0.97477472    -0.38604658    -1.04844152
C      1.68316439    -1.52783409    -0.76041230
O      2.35853765    -2.16454952    -1.53701099
C      1.43226850    -1.81735148     0.72531153
C      0.83775458    -0.51024524     1.27143819
O      1.83395508     0.36013027     1.77965463
H      0.86720591     2.10073301     0.16002221
H     -0.56398726     1.92682497    -0.88050603
H     -0.73294810     1.87399985     0.87985368
H     -0.88428807    -0.40930777    -0.04222778
H      0.85689123    -0.10095659    -2.00894874
H      0.71586040    -2.64448596     0.79012141
H      2.34321074    -2.12120830     1.24355799
H      0.14147930    -0.66386709     2.09871046
H      2.51482575     0.46458930     1.10477029
      18
Molecule       7958 -1724.83402245   CC1NC(=O)NC1C
C     -0.36788152     1.55576433    -0.02880307
C      0.08049620     0.10000601    -0.04192352
N      1.15724044    -0.16203250    -0.99284093
C      1.91752791    -1.25403625    -0.58624284
O      2.74510799    -1.84830582    -1.23935946
N      1.53558937    -1.52489985     0.72353020
C      0.72069242    -0.44213819     1.27191269
C      1.54865623     0.57635949     2.06315789
H      0.46902631     2.23155910     0.16254060
H     -0.80637499     1.82683756    -0.99464587
H     -1.13431151     1.71708020     0.73631301
H     -0.79232750    -0.53467625    -0.26451521
H      0.99626159    -0.07429504    -1.98448850
H      2.21694044    -1.99476322     1.30020683
H     -0.06483317    -0.84842176     1.91824703
H      2.31088990     1.04079564     1.43080399
H      0.91652911     1.36330346     2.48552588
H      2.05530191     0.07805892     2.89631971
      17
Molecule       7959 -1660.66427664   CC1NC(=O)OC1C
C      0.10355126     1.57747971    -0.23165626
C     -0.01979610     0.07786618     0.05369923
N      0.52150096    -0.74971133    -1.01688602
C      1.82948535    -1.11127772    -0.75460740
O      2.64109316    -1.55868672    -1.51548263
O      2.07249468    -0.88302677     0.57145271
C      0.85282017    -0.46610588     1.21728186
C      1.17758206     0.47954204     2.35655386
H      1.14795064     1.86887061    -0.37867955
H     -0.44994326     1.83265669    -1.14121697
H     -0.31286829     2.17231538     0.58673204
H     -1.06994707    -0.17271015     0.23876973
H      0.28782520    -0.57847276    -1.98254103
H      0.37040478    -1.36999570     1.61213967
H      1.69299754     1.37426756     1.99980418
H      0.26047316     0.78294088     2.87141315
H      1.82436870    -0.02196685     3.08076440
      17
Molecule       7960 -1634.56741284   CC1OC(=N)CC1O
C      0.46800495     1.40762342    -0.23804898
C     -0.09175700     0.05058114     0.16726457
O     -0.01149419    -0.88063013    -0.93413972
C      1.03391919    -1.75036567    -0.77701926
N      1.34034959    -2.65798485    -1.59823093
C      1.73698311    -1.45582857     0.52752049
C      0.68409283    -0.65306759     1.30462325
O      1.18563075     0.30730865     2.21022490
H      1.52939518     1.34312275    -0.49397970
H     -0.07499258     1.78239578    -1.10958768
H      0.35897598     2.11912884     0.58342466
H     -1.15362434     0.14537200     0.41138844
H      0.71039443    -2.63643259    -2.40271770
H      2.07007821    -2.37357133     1.01344236
H      2.61555919    -0.82691741     0.34431721
H     -0.00060856    -1.34680643     1.81421967
H      1.60131635    -0.15619272     2.94334545
      17
Molecule       7961 -1641.62940440   CC1OC(=N)OC1C
C      0.30221241     1.39016900    -0.39978103
C     -0.12039967     0.05547617     0.20065126
O     -0.06965842    -0.96980957    -0.80776660
C      1.07191555    -1.68400474    -0.66121154
N      1.46002762    -2.51926554    -1.51728056
O      1.69230282    -1.35371450     0.50814229
C      0.80120854    -0.53477025     1.28845769
C      1.60085802     0.42632677     2.14571491
H      1.34063316     1.35986671    -0.74230667
H     -0.33369436     1.61860365    -1.25852524
H      0.19775383     2.19752788     0.33121780
H     -1.15521609     0.10697376     0.54967840
H      2.30975819    -2.97599439    -1.19440908
H      0.21187178    -1.20330804     1.93063031
H      2.22518329     1.08204352     1.53476222
H      0.92845761     1.04287049     2.75036009
H      2.24990525    -0.13239662     2.82473634
      16
Molecule       7962 -1584.14451697   CC1OC(=O)CC1O
C      0.40402571     1.41321304    -0.22334648
C     -0.09139853     0.02941626     0.17369921
O      0.05759937    -0.89059007    -0.93097558
C      1.13668320    -1.70537050    -0.76918119
O      1.45973186    -2.51043950    -1.59169446
C      1.78863436    -1.40364359     0.57514788
C      0.69870674    -0.63396042     1.32797267
O      1.14785829     0.35709261     2.22750692
H      1.47260395     1.40494724    -0.45652560
H     -0.13955548     1.75633367    -1.10716397
H      0.23999221     2.11847324     0.59403333
H     -1.16071259     0.06635805     0.39737226
H      2.12645147    -2.32511106     1.05138628
H      2.66175181    -0.76253368     0.41006977
H      0.03519438    -1.34817821     1.83673846
H      1.54701932    -0.07938106     2.98595400
      16
Molecule       7963 -1595.04310142   CC1OC(=O)OC1C
C      0.06567552     1.51861001    -0.25072722
C     -0.02103575     0.03401188     0.07552952
O      0.50444786    -0.73002507    -1.02797058
C      1.75616378    -1.16555653    -0.73041123
O      2.49472614    -1.68878002    -1.50177801
O      2.04183217    -0.91521638     0.57266950
C      0.84897441    -0.47410244     1.24784156
C      1.20803714     0.50708522     2.34600895
H      1.10410511     1.83735482    -0.37958335
H     -0.47042782     1.71759836    -1.18185253
H     -0.38857044     2.11859961     0.54315516
H     -1.06387419    -0.26598596     0.20646414
H      0.37604763    -1.36272011     1.68569937
H      1.72207694     1.38429707     1.94698789
H      0.30464359     0.83532029     2.86937187
H      1.86520112     0.02468437     3.07366382
      16
Molecule       7964 -1571.18205387   OC1CC(=O)CC1O
O     -0.01997706     1.02528976    -0.80046528
C     -0.11935085    -0.14055747     0.00324519
C      0.38923193     0.00067361     1.44404650
C     -0.47685571    -0.97955244     2.25041192
O     -0.25492007    -1.35722202     3.36921439
C     -1.65824530    -1.40881925     1.37001508
C     -1.62244848    -0.46132727     0.17396882
O     -2.31960471     0.71786127     0.53495114
H      0.87505304     1.37160514    -0.74070281
H      0.37565771    -0.99022108    -0.49150218
H      1.45380096    -0.19624435     1.58897604
H      0.17068269     1.01060376     1.81087939
H     -1.49299056    -2.44944026     1.06448649
H     -2.60435168    -1.36705446     1.91330110
H     -2.04282564    -0.90255613    -0.74005451
H     -1.97129256     1.41604669    -0.03511488
      20
Molecule       7965 -1929.51506105   CC1=C(C)CC(O)C1
C     -0.01665016     1.51310917     0.13783648
C      0.04140186     0.02128068     0.02604029
C      0.05210870    -0.73651371    -1.08242823
C      0.00894630    -0.29962214    -2.51375033
C      0.05727786    -2.21256677    -0.73093839
C      0.47889123    -2.22911430     0.75541285
O      1.88244283    -2.41700043     0.89741553
C      0.03791466    -0.84201653     1.27384286
H      0.83122227     1.89829523     0.71899338
H     -0.01100720     2.01099750    -0.83478951
H     -0.92264574     1.83105416     0.67069603
H      0.00641814     0.78740577    -2.62460974
H      0.86774069    -0.69376733    -3.07242652
H     -0.88714182    -0.68870672    -3.01524496
H     -0.94211737    -2.64952422    -0.87434983
H      0.75054566    -2.80970905    -1.33513661
H      0.02834011    -3.05284441     1.31419708
H      2.31254922    -1.70259041     0.41316992
H      0.71776480    -0.48960443     2.05861314
H     -0.96717520    -0.87601687     1.71985651
      22
Molecule       7966 -2115.59546397   CC1CC(C)=C(C)C1
C     -0.72021822     1.29609116    -0.02265283
C      0.18384988     0.06498855     0.01166572
C      1.20907879    -0.01926155    -1.14563510
C      2.40413600    -0.72006946    -0.53167989
C      3.50785966    -1.22885872    -1.40603459
C      2.31734673    -0.74652843     0.80592431
C      3.30019824    -1.29208242     1.79483249
C      1.05120949    -0.06737621     1.28748092
H     -0.12892472     2.21765786     0.03393692
H     -1.30821425     1.33512170    -0.94621905
H     -1.42269133     1.30023658     0.81803249
H     -0.44710691    -0.83081861    -0.04698922
H      0.81006155    -0.54643743    -2.02182318
H      1.49459325     0.98378817    -1.50164017
H      3.94434176    -0.41565699    -2.00147526
H      4.31618773    -1.69615064    -0.83829781
H      3.13153314    -1.96779940    -2.12567120
H      4.17596665    -1.73935464     1.31832377
H      3.65455333    -0.50387152     2.47271739
H      2.83578826    -2.05728469     2.43068811
H      1.28577076     0.92014361     1.71661097
H      0.54370856    -0.62763546     2.08333702
      16
Molecule       7967 -1631.90802771   CC1=CC(=O)C(O)C1
C     -0.11294061     1.47664307     0.05259751
C     -0.00137093    -0.00901816    -0.02305762
C     -0.05684319    -0.77077981    -1.13251440
C      0.13535980    -2.18197639    -0.77929789
O      0.39074167    -3.13413823    -1.48644213
C      0.03156499    -2.28506836     0.75201367
O      0.96181602    -3.20009586     1.27176550
C      0.22954503    -0.83787397     1.22684041
H      0.78663982     1.90882338     0.50808533
H     -0.25784703     1.92949903    -0.93074764
H     -0.95258280     1.76475903     0.69762387
H     -0.16001229    -0.41556343    -2.15027120
H     -1.00218590    -2.60004187     0.98096114
H      1.10472096    -3.84708191     0.56493013
H      1.25714257    -0.70977663     1.58863784
H     -0.43731804    -0.54329905     2.04414551
      18
Molecule       7968 -1819.08657220   CC1CC(C)=CC1=O
C     -0.12011248     1.56217615     0.04818576
C      0.07707823     0.04693829    -0.03547204
C      0.92456049    -0.45910607    -1.22108317
C      1.98147354    -1.35073633    -0.60194050
C      2.96561291    -2.08009838    -1.45542292
C      1.90153640    -1.36400694     0.73854059
C      0.80240826    -0.50327608     1.21119730
O      0.50272016    -0.24963211     2.35697186
H      0.84263241     2.08466431     0.01938494
H     -0.73089889     1.93278416    -0.78067174
H     -0.61254407     1.81898668     0.98973603
H     -0.90928519    -0.43349094    -0.05194893
H      0.33672010    -1.00774551    -1.96741340
H      1.40161007     0.36797702    -1.76469714
H      3.54045190    -1.37681141    -2.07105094
H      3.66524671    -2.67218283    -0.86109719
H      2.44940197    -2.74999016    -2.15457235
H      2.55043784    -1.90574730     1.41585243
      17
Molecule       7969 -1706.15369306   CC1CC(N)=CC1=O
C     -0.11722331     1.54624811     0.01708342
C      0.06177421     0.02768198    -0.02236055
C      0.88560655    -0.51585560    -1.20717571
C      1.95284640    -1.37510302    -0.56476156
N      2.80158555    -2.08386623    -1.35340941
C      1.89668111    -1.34257985     0.79082220
C      0.80714851    -0.48783491     1.23452363
O      0.49507433    -0.19180114     2.37120486
H      0.85095758     2.05639291    -0.04410598
H     -0.74109031     1.90218092    -0.80899350
H     -0.58656691     1.83275153     0.96169527
H     -0.92918790    -0.44192773    -0.01155294
H      0.29024253    -1.10316651    -1.91617525
H      1.35293910     0.29255967    -1.78560931
H      2.87875234    -1.84644398    -2.32807598
H      3.61098445    -2.52008809    -0.94342667
H      2.56272502    -1.85543289     1.47261942
      17
Molecule       7970 -1707.75635225   CN1CC(C)=CC1=O
C     -0.06129202     1.39133396     0.02022430
N     -0.01677726    -0.04790135     0.02138878
C     -1.17981842    -0.89923170     0.00292510
C     -0.59398463    -2.29479279     0.01285545
C     -1.45912497    -3.51103945    -0.00093067
C      0.73954439    -2.20405799     0.03429969
C      1.15969752    -0.77537043     0.04056344
O      2.28239291    -0.30926340     0.05848249
H      0.97170946     1.74495738     0.03750328
H     -0.55766137     1.78168572    -0.87782716
H     -0.58762328     1.78211778     0.90084523
H     -1.82996382    -0.72996552     0.87606127
H     -1.80143229    -0.73064982    -0.89089399
H     -2.09848895    -3.53237698    -0.89214849
H     -0.86038164    -4.42467955     0.01107522
H     -2.13020209    -3.52990890     0.86669116
H      1.45822912    -3.01158695     0.04617202
      16
Molecule       7971 -1591.03770848   CN1CC(N)=CC1=O
C     -0.07242581     1.38696245     0.05829650
N     -0.01333546    -0.04972162     0.05828983
C     -1.16680198    -0.90845597     0.08459791
C     -0.55609589    -2.29427231     0.04292880
N     -1.36764262    -3.39816041     0.12018139
C      0.78602066    -2.19751188     0.00373205
C      1.17476417    -0.77349658     0.00973055
O      2.28571630    -0.27941362    -0.02510991
H      0.95803992     1.74752716     0.03045731
H     -0.60940641     1.77624719    -0.81777124
H     -0.56213329     1.77728062     0.96076448
H     -1.77315148    -0.77267282     0.99355832
H     -1.83328470    -0.73897144    -0.77734013
H     -2.31064107    -3.29664190    -0.22303149
H     -0.94947439    -4.28278480    -0.12451309
H      1.51217784    -2.99584614    -0.02819365
      15
Molecule       7972 -1520.07956524   NC1=CC(=O)C(O)C1
N      0.06058784     1.32777237     0.18629877
C     -0.02927588    -0.01295442     0.03811789
C     -1.15458550    -0.78294621     0.04252955
C     -0.78735777    -2.16993449    -0.13274638
O     -1.46775938    -3.14663900    -0.39497978
C      0.74560553    -2.27532772     0.00986053
O      1.27842193    -3.17023784    -0.93381039
C      1.23235957    -0.82886653    -0.15723844
H      0.92620153     1.79870003    -0.01313302
H     -0.77040061     1.89516653     0.19404458
H     -2.17419644    -0.42426672     0.09470855
H      0.95960725    -2.61677011     1.03710069
H      0.55726267    -3.79491120    -1.10855827
H      1.62290209    -0.69258114    -1.17240436
H      2.01908346    -0.53693161     0.54641392
      18
Molecule       7973 -1742.51661177   CC1=CC(O)C(O)C1
C     -0.21643129     1.47625741    -0.01970835
C     -0.00825416    -0.00364441    -0.06899469
C     -0.29604964    -0.82238389    -1.08960182
C      0.09879211    -2.24270114    -0.80633764
O      1.31355849    -2.62780589    -1.48093093
C      0.30934563    -2.24915410     0.73903397
O      1.30413514    -3.15695662     1.13936936
C      0.58613072    -0.76467235     1.09727591
H      0.72880695     1.99919649     0.17302888
H     -0.63823379     1.86050795    -0.95226627
H     -0.89126109     1.74808987     0.80159185
H     -0.71188797    -0.50944202    -2.04166057
H     -0.63541988    -2.99008543    -1.12030755
H      1.84733863    -1.83050309    -1.57633229
H     -0.63448359    -2.54808399     1.21153309
H      1.82583801    -3.32317811     0.33913094
H      1.66559418    -0.58357253     1.18691831
H      0.14491072    -0.47501996     2.05779479
      20
Molecule       7974 -1926.41328174   CC1C=C(C)CC1O
C     -0.12753520     1.59674244     0.08131202
C      0.07148862     0.08052515     0.02358733
C      0.89583000    -0.43258104    -1.13982804
C      1.66658852    -1.47226620    -0.80465763
C      2.56621844    -2.26932484    -1.69503213
C      1.47564334    -1.81251733     0.66279266
C      0.83210610    -0.53030988     1.23956472
O      1.82086450     0.34973965     1.75824927
H      0.82742347     2.12470065     0.14321122
H     -0.65487361     1.94968190    -0.81112094
H     -0.71843625     1.88254028     0.95713962
H     -0.92476953    -0.38889093    -0.01730141
H      0.82238826    -0.01345635    -2.13894772
H      2.57509771    -1.87879730    -2.71644594
H      3.59764845    -2.27222792    -1.31975385
H      2.25147502    -3.32025761    -1.73641716
H      0.81154886    -2.68228617     0.77311959
H      2.40542879    -2.05447622     1.19038370
H      0.16605166    -0.73071924     2.08301891
H      2.44846283     0.52195824     1.04638690
      22
Molecule       7975 -2111.28886648   CC1CC(C)=CC1C
C     -0.11924977     1.55735985    -0.08866154
C      0.09169240     0.04583182    -0.01845340
C      0.92770068    -0.54561804    -1.18042002
C      1.54954711    -1.78719988    -0.57401494
C      2.21512320    -2.82924370    -1.41608376
C      1.43655601    -1.76695196     0.75603726
C      0.77164923    -0.51097115     1.27562927
C      1.79559716     0.42721325     1.94113443
H      0.83061270     2.10166803    -0.06682528
H     -0.63411652     1.83272373    -1.01560532
H     -0.73045487     1.91835762     0.74588430
H     -0.89330499    -0.43495217    -0.06884411
H      0.31434686    -0.76272826    -2.06407009
H      1.70976693     0.15152097    -1.51961879
H      3.03417534    -2.39762155    -2.00635798
H      2.62671003    -3.63969776    -0.80798657
H      1.51290764    -3.26648230    -2.13775114
H      1.83679805    -2.52780090     1.42011192
H      0.00448672    -0.74345099     2.02634088
H      2.58036411     0.72585546     1.23801841
H      1.32134114     1.33430066     2.32943141
H      2.28438096    -0.07707358     2.78154770
      20
Molecule       7976 -1926.75652942   CC1CC(C)=CC1O
C     -0.68499175     1.32669946     0.12031305
C      0.12308922     0.03820561    -0.00616761
C      1.21491094     0.04790619    -1.10497407
C      2.31233458    -0.82820639    -0.53567115
C      3.46788676    -1.28036768    -1.37135332
C      2.09417971    -1.09467280     0.75648378
C      0.87552425    -0.38798516     1.29312980
O      1.23418263     0.69664064     2.15671467
H     -0.04289594     2.16901743     0.39366516
H     -1.18417459     1.56898568    -0.82389478
H     -1.45254927     1.23923020     0.89563400
H     -0.56153843    -0.78597355    -0.24201727
H      0.83985246    -0.32587091    -2.06559126
H      1.59456632     1.06108425    -1.30640637
H      4.00899803    -0.42316820    -1.79242216
H      4.17623250    -1.88154272    -0.79509728
H      3.12622771    -1.87832849    -2.22575278
H      2.75268583    -1.67575357     1.39400896
H      0.24075044    -1.02268420     1.92060088
H      1.98840825     1.14118643     1.75439453
      19
Molecule       7977 -1823.25198006   CC1OC(C)=NC1C
C     -0.43703425     1.54213800    -0.01117578
C      0.08160403     0.11582538    -0.07603544
O      1.15571972     0.04280099    -1.05136230
C      2.12945310    -0.72135916    -0.48392153
C      3.28737804    -1.02296785    -1.37336664
N      1.98497233    -1.10037791     0.72034222
C      0.72509088    -0.50741755     1.20698013
C      1.01575295     0.45132612     2.36473604
H      0.33822641     2.23546454     0.32438909
H     -0.77863843     1.86271403    -0.99928059
H     -1.28434941     1.60909350     0.67816532
H     -0.71497617    -0.54283493    -0.44408662
H      3.74595037    -0.09321303    -1.72469199
H      4.02429140    -1.61298814    -0.82968301
H      2.95380009    -1.57422684    -2.25820917
H      0.08159545    -1.31024931     1.58390220
H      1.67437070     1.26717558     2.05204725
H      0.09531593     0.88307048     2.77010485
H      1.52142464    -0.09500119     3.16497976
      18
Molecule       7978 -1708.54450414   CC1OC(N)=NC1C
C     -0.48372020     1.51468063    -0.01379856
C      0.10790398     0.11894105    -0.08313289
O      1.22310426     0.11787109    -1.01525026
C      2.14969931    -0.70354086    -0.45285585
N      3.25037230    -0.91374127    -1.24055709
N      1.96007475    -1.15027234     0.72658320
C      0.73086089    -0.50135424     1.21036653
C      1.05558169     0.48083022     2.34017027
H      0.24469170     2.23920049     0.35814543
H     -0.81326901     1.83683112    -1.00564331
H     -1.35324999     1.52335629     0.65070895
H     -0.63861173    -0.57470093    -0.49184900
H      3.07820217    -0.89210627    -2.23393166
H      3.83113791    -1.67651022    -0.92879174
H      0.04989750    -1.26377501     1.60644036
H      1.72872547     1.27294871     1.99766692
H      0.15108130     0.94362974     2.74854065
H      1.56073410    -0.05709427     3.14658740
      18
Molecule       7979 -1754.15816744   CC1CC(=O)C(C)O1
C      0.65163342     1.32844824     0.17587707
C     -0.09223751     0.01300141    -0.05062320
C      0.36129270    -0.73805269    -1.30836828
C      1.37529099    -1.74236271    -0.76964692
O      2.22263315    -2.33134597    -1.38713334
C      1.11900834    -1.86495531     0.73593083
C      2.39484920    -1.70398720     1.56216115
O      0.12536374    -0.89913288     1.04648643
H      1.73704553     1.18847050     0.12578313
H      0.37045331     2.06474963    -0.58481088
H      0.40352055     1.73400019     1.16017175
H     -1.16909375     0.20906461    -0.06439665
H     -0.46319491    -1.30585472    -1.75598245
H      0.79849185    -0.11037158    -2.08702972
H      0.69738959    -2.86407765     0.92450470
H      2.84895975    -0.72208862     1.40135839
H      2.17079069    -1.81013971     2.62643234
H      3.11634310    -2.47204300     1.26947687
      19
Molecule       7980 -1821.74093726   CC1CC(C)C(=N)O1
C      0.62985778     1.34802972     0.07220490
C     -0.07637542     0.00616089    -0.08264382
C      0.40427580    -0.85087856    -1.27543138
C      1.34565676    -1.89907294    -0.64719497
C      2.84475707    -1.64448343    -0.86605180
C      0.98716908    -1.85265720     0.82858426
N      1.40257954    -2.67202603     1.69626698
O      0.16093369    -0.80160564     1.09119517
H      1.71653359     1.22187266     0.10426940
H      0.38480270     2.00327223    -0.77005281
H      0.31490921     1.84123653     0.99586425
H     -1.15794772     0.17043276    -0.12204744
H     -0.44895775    -1.33789932    -1.75450957
H      0.90206508    -0.24068773    -2.03332807
H      1.11593120    -2.90174778    -1.01691403
H      3.14080861    -0.64977503    -0.51693466
H      3.43148592    -2.38268323    -0.31421156
H      3.09591754    -1.71767788    -1.92884080
H      1.04590458    -2.42767203     2.62157134
      20
Molecule       7981 -1943.59135346   CC1CC(C)C(=O)C1
C     -0.15645159     1.56042813     0.03860530
C      0.04022924     0.04722455    -0.01183671
C      1.00403762    -0.43285142    -1.12151105
C      1.36233466    -1.87553262    -0.73128183
C      2.64701478    -2.46412310    -1.30848991
C      1.34552770    -1.84824910     0.80637970
O      1.82069910    -2.69205226     1.52304076
C      0.64380565    -0.56673174     1.26448025
H      0.79593416     2.07176880     0.22166503
H     -0.56177270     1.93845638    -0.90612030
H     -0.84813880     1.84856499     0.83709568
H     -0.93565035    -0.42609537    -0.18908815
H      0.56738712    -0.35100932    -2.12111401
H      1.91153331     0.18747796    -1.11268812
H      0.51775469    -2.52782177    -1.00693563
H      3.50115886    -1.80839231    -1.10737609
H      2.85506821    -3.43365285    -0.84831236
H      2.57291853    -2.59845950    -2.39168659
H      1.41728400     0.09399717     1.68225164
H     -0.06787385    -0.76711395     2.06955562
      19
Molecule       7982 -1839.25786408   CC1CC(C)C(=O)N1
C     -0.15110816     1.58305062     0.01510246
C      0.05465752     0.07131664     0.01833244
C      0.84016434    -0.46926156    -1.19870613
C      1.57511538    -1.71261865    -0.66944283
C      2.89630895    -2.06710705    -1.34518991
C      1.73842119    -1.41343484     0.82991974
O      2.46667971    -1.98727225     1.61123759
N      0.89110397    -0.37957100     1.12396836
H      0.81128877     2.10302152    -0.02271076
H     -0.74382056     1.88374484    -0.85481517
H     -0.68597435     1.91541986     0.91133138
H     -0.93206024    -0.41730189     0.06492904
H      0.18670400    -0.67270964    -2.05040051
H      1.57339201     0.28364275    -1.51303658
H      0.90460856    -2.58285533    -0.72118143
H      3.56969954    -1.20342561    -1.36481442
H      3.39381535    -2.86586388    -0.78920103
H      2.74025226    -2.39934076    -2.37597817
H      0.72730716    -0.11540993     2.08322835
      18
Molecule       7983 -1773.92659825   CC1CC(C)C(=O)O1
C     -0.30529454     1.51842748     0.15037398
C      0.01287693     0.05116428    -0.06707303
C      1.07350927    -0.25383267    -1.13613901
C      1.71142295    -1.54752726    -0.61776693
C      3.15967575    -1.82188426    -1.01245890
C      1.52756729    -1.41424728     0.89593852
O      2.11159216    -1.99870007     1.76283321
O      0.55858701    -0.49776821     1.15718931
H      0.60245240     2.07448200     0.40327869
H     -0.73397748     1.94718279    -0.76111545
H     -1.02591551     1.64443915     0.96255196
H     -0.91093321    -0.50282928    -0.28343486
H      0.64097392    -0.33969787    -2.13550634
H      1.81950740     0.55001448    -1.15814029
H      1.08886570    -2.40386082    -0.91574772
H      3.79912508    -0.96678334    -0.77040425
H      3.53914166    -2.68840555    -0.46542530
H      3.24465699    -2.01803662    -2.08511868
      17
Molecule       7984 -1650.51744852   CC1CC(N)C(=O)O1
C     -0.18634731     1.51631471     0.19761599
C      0.04357289     0.03875622    -0.05526892
C      1.03688665    -0.30433365    -1.17545846
C      1.60940083    -1.64381639    -0.71044119
N      2.92225063    -1.97492645    -1.23766204
C      1.52088618    -1.51149667     0.81962239
O      2.14690032    -2.12284567     1.63835346
O      0.61175775    -0.55783510     1.14160218
H      0.75949889     2.02036646     0.41779225
H     -0.63140938     1.98186131    -0.68745329
H     -0.86290909     1.66518238     1.04310637
H     -0.91636364    -0.46288710    -0.23720422
H      0.56569804    -0.34238262    -2.15899865
H      1.83517843     0.44781579    -1.20960645
H      0.91945473    -2.45318476    -0.98978292
H      3.58335084    -1.25008856    -0.96687318
H      3.24930326    -2.81967839    -0.77393196
      17
Molecule       7985 -1637.77461374   CC1CC(O)C(=N)O1
C     -0.07459262     1.50056161     0.13523929
C      0.01458021     0.01388252    -0.14922667
C      1.09948125    -0.41895025    -1.14607315
C      1.42323899    -1.83588227    -0.66324237
O      2.70871225    -2.29034664    -0.98225178
C      1.21303043    -1.69328150     0.83318217
N      1.81171041    -2.42083825     1.67382940
O      0.35728862    -0.67839388     1.09026619
H      0.88964043     1.88438773     0.48121588
H     -0.35633635     2.03815872    -0.77555235
H     -0.82649506     1.70584575     0.90195597
H     -0.96606134    -0.36676211    -0.46399484
H      0.76036652    -0.36965111    -2.18229819
H      1.99375283     0.20415795    -1.03764585
H      0.65666614    -2.53393881    -1.04479586
H      3.02469723    -2.74524522    -0.18688037
H      1.58635881    -2.16975830     2.63602897
      18
Molecule       7986 -1756.69330570   CC1CC(O)C(=O)C1
C     -0.08691276     1.53133364    -0.01413817
C      0.07728843     0.01320494    -0.00171751
C      0.85663117    -0.54928676    -1.21689813
C      1.23450243    -1.96405644    -0.76679421
O      2.26056238    -2.58831500    -1.48436371
C      1.60315080    -1.75104754     0.70147326
O      2.43619438    -2.41385808     1.27044204
C      0.85223848    -0.53216795     1.22330366
H      0.88896923     2.03027803    -0.00521671
H     -0.62267181     1.86324507    -0.90959618
H     -0.64845046     1.87919959     0.85917086
H     -0.92119763    -0.44342543    -0.00554949
H      0.27412938    -0.52994517    -2.14087952
H      1.77588897     0.02619633    -1.38506857
H      0.31613933    -2.58440075    -0.77029842
H      2.82107423    -3.01407366    -0.81786604
H      1.59971794     0.18789409     1.58018947
H      0.22443999    -0.78230469     2.08355403
      17
Molecule       7987 -1652.61144762   CC1CC(O)C(=O)N1
C     -0.03411704     1.54951167    -0.00955650
C      0.06365163     0.02741325    -0.01734837
C      0.82123715    -0.55814260    -1.23492578
C      1.45062117    -1.84337420    -0.69032412
O      2.64360028    -2.22086284    -1.32453693
C      1.69602298    -1.50182906     0.78474722
O      2.52100361    -2.05042575     1.48886703
N      0.85309547    -0.48695580     1.10393223
H      0.96215224     2.00171630    -0.03605542
H     -0.59501083     1.89488924    -0.88346661
H     -0.55495689     1.91178221     0.88330488
H     -0.95320847    -0.39149836     0.02079400
H      0.16704005    -0.71152911    -2.09515668
H      1.63055076     0.11885328    -1.52897644
H      0.71344374    -2.66598291    -0.71637345
H      3.20541525    -2.57314746    -0.61762213
H      0.78644445    -0.12682269     2.04334424
      16
Molecule       7988 -1586.19961048   CC1CC(O)C(=O)O1
C     -0.00016404     1.52167970     0.01955727
C      0.12804721     0.01170699    -0.02250066
C      0.83485102    -0.56763461    -1.26037218
C      1.45193009    -1.84583748    -0.69834089
O      2.60649700    -2.28691424    -1.35704175
C      1.74988769    -1.43567837     0.74368311
O      2.59341918    -1.91918290     1.44759419
O      0.94505165    -0.41928802     1.10749670
H      0.98312912     1.99333921    -0.06526542
H     -0.62343899     1.86379751    -0.81255345
H     -0.46332653     1.84757663     0.95440827
H     -0.85745548    -0.45352720     0.10655449
H      0.14933530    -0.72903051    -2.09401664
H      1.63960977     0.09824422    -1.58981084
H      0.68743347    -2.64273637    -0.65670206
H      3.19196309    -2.62830621    -0.66565348
      18
Molecule       7989 -1756.02312559   CC1CC(O)CC1=O
C     -0.21956948     1.52414971    -0.00789768
C      0.09599029     0.03036992    -0.02966708
C      0.88077814    -0.50357645    -1.23792299
C      1.51819125    -1.81007584    -0.74120100
O      2.58850829    -2.16305579    -1.59834854
C      1.93064003    -1.48745000     0.70579879
C      0.92481563    -0.43483954     1.18011599
O      0.80250525    -0.02762380     2.30655906
H      0.69168472     2.11673165    -0.14181402
H     -0.91788126     1.79416638    -0.80538191
H     -0.66116409     1.79998103     0.95310424
H     -0.84921813    -0.53080058     0.05113436
H      0.26902889    -0.65128876    -2.13082914
H      1.69042096     0.18888610    -1.50103214
H      0.75391034    -2.60408427    -0.73512430
H      2.93947879    -3.01143600    -1.31022189
H      1.97756208    -2.33906248     1.38941433
H      2.92337017    -1.01754896     0.69105603
      19
Molecule       7990 -1835.52669278   CC1CN(C)C(=O)C1
C     -0.68443824     1.34834236     0.02576378
C      0.17155254     0.08504979    -0.00334806
C      1.19687562     0.04949427    -1.16104655
N      2.26776872    -0.78290635    -0.64743698
C      3.35979209    -1.24545757    -1.46925738
C      2.26874226    -0.90739715     0.71962020
O      3.10478643    -1.49542377     1.37456435
C      1.04737994    -0.14811382     1.23966396
H     -0.06278276     2.24113867     0.15799854
H     -1.24967252     1.46830688    -0.90496123
H     -1.40415867     1.31755984     0.84974460
H     -0.48438309    -0.78565396    -0.12244154
H      0.77426621    -0.37501544    -2.07963521
H      1.56130964     1.06086346    -1.40675845
H      3.90724127    -0.40681889    -1.92044052
H      4.03824718    -1.81035225    -0.82754926
H      2.99879012    -1.89275786    -2.27755198
H      1.39898499     0.79929720     1.66888389
H      0.55728213    -0.70499784     2.04042579
      18
Molecule       7991 -1722.29888419   CC1CN(C)C(=O)N1
C      0.17742930     1.50652335     0.06195080
C     -0.06795305    -0.00080740    -0.06217460
C      0.71067297    -0.64603822    -1.23617289
N      1.92097260    -1.11222049    -0.59044123
C      2.93738152    -1.85377466    -1.29480871
C      1.73023027    -1.27085697     0.77249708
O      2.51130994    -1.76219190     1.55966335
N      0.46567698    -0.76639818     1.06190074
H      1.24968210     1.72196963     0.10593052
H     -0.25001503     2.04023871    -0.79347804
H     -0.28967501     1.90308019     0.96957568
H     -1.14132965    -0.18720663    -0.17170026
H      0.14451236    -1.47971375    -1.68130929
H      0.92654107     0.07719763    -2.03058200
H      3.44511031    -1.21972882    -2.03043334
H      3.66287123    -2.20088183    -0.55689536
H      2.52029894    -2.72560080    -1.82103685
H      0.32582332    -0.44162369     2.00653217
      17
Molecule       7992 -1658.14670865   CC1CN(C)C(=O)O1
C     -0.15977035     1.54962117     0.05197268
C      0.15182834     0.06695024    -0.01248026
C      0.98739459    -0.38081970    -1.22878643
N      1.84809440    -1.37170078    -0.62378259
C      2.89442076    -2.05266957    -1.34923955
C      1.91243955    -1.20918185     0.74181563
O      2.66352226    -1.74529551     1.51162248
O      0.95265025    -0.31368324     1.12259949
H      0.76264676     2.13759456     0.03661166
H     -0.77648200     1.84329499    -0.80378285
H     -0.70687948     1.78726781     0.96770882
H     -0.77583972    -0.51775202     0.03408595
H      0.36469916    -0.80418257    -2.02404113
H      1.56549939     0.45399317    -1.65828165
H      3.57290032    -1.34354995    -1.84479496
H      3.46462341    -2.64453198    -0.63175061
H      2.47098907    -2.71586553    -2.11130272
      19
Molecule       7993 -1807.89556833   CC1CN(C)CC1=O
C      0.40568720     1.47073987    -0.27894957
C      0.04838889     0.00165490    -0.01012897
C      0.35119807    -0.99490739    -1.15534415
N      1.58126477    -1.74052826    -0.80584727
C      2.80635563    -1.15391586    -1.34034265
C      1.57946334    -1.82663204     0.65333892
C      0.86637074    -0.56532949     1.16307926
O      0.93787954    -0.09414813     2.26827647
H      1.44238917     1.58015756    -0.61246870
H     -0.24189101     1.89206570    -1.05367442
H      0.28268045     2.05740078     0.63584978
H     -1.00696144    -0.04441767     0.28405816
H     -0.47297163    -1.71219880    -1.25596012
H      0.47565247    -0.50358864    -2.12349089
H      3.04746082    -0.14639521    -0.95488094
H      3.65211966    -1.80804722    -1.10625104
H      2.72939988    -1.08820554    -2.42956604
H      0.99792305    -2.69934599     0.98956371
H      2.58340604    -1.92135493     1.07234780
      17
Molecule       7994 -1639.53415029   CC1OC(C)C(=N)O1
C      0.15945744     1.56489706     0.08780044
C      0.06443021     0.06586288    -0.05937028
O      0.92714996    -0.39653628    -1.06353829
C      1.29395911    -1.72870329    -0.70314779
C      2.67114512    -2.07428411    -1.23557894
C      1.19065515    -1.70153861     0.81258829
N      1.67634696    -2.55655867     1.60097750
O      0.48543984    -0.58845027     1.15430125
H      1.18974327     1.84874677     0.31455210
H     -0.14727296     2.04434395    -0.84534810
H     -0.49663587     1.90630352     0.89207678
H     -0.97182959    -0.25835034    -0.25685635
H      0.54618584    -2.44098032    -1.09096602
H      3.40625816    -1.34537800    -0.88529134
H      2.95822255    -3.06303067    -0.87060123
H      2.66983223    -2.07956734    -2.32847428
H      1.46002591    -2.32657888     2.57186272
      16
Molecule       7995 -1588.39840366   CC1OC(C)C(=O)O1
C     -0.09036651     1.56992164     0.18498399
C      0.06231063     0.08637833    -0.04304769
O      1.02406219    -0.17073751    -1.03812446
C      1.63606151    -1.41278460    -0.71301848
C      3.08983542    -1.44546573    -1.14726125
C      1.44822567    -1.50577582     0.80204583
O      1.97791456    -2.24492404     1.57741488
O      0.53752343    -0.56203313     1.15116760
H      0.86945152     1.99999570     0.48041995
H     -0.42737206     2.04682074    -0.73900994
H     -0.82794333     1.75654226     0.96906067
H     -0.89900987    -0.38675362    -0.30310145
H      1.08069652    -2.24852451    -1.17249513
H      3.63454179    -0.59942810    -0.72036328
H      3.54912976    -2.37258239    -0.79545258
H      3.16546098    -1.39969954    -2.23619351
      17
Molecule       7996 -1620.56767659   CN1CC(O)C(=O)C1
C      0.85375289     1.24118450    -0.15167753
N     -0.02743714     0.08447038     0.02960851
C      0.05271879    -0.88351469    -1.08577791
C      1.19499349    -1.85720858    -0.77566438
O      2.41058547    -1.40307266    -1.35634216
C      1.31939240    -1.75280489     0.76310930
O      2.13581225    -2.34384154     1.42189127
C      0.30832033    -0.69677853     1.22237546
H      1.92114992     0.98563615    -0.24736994
H      0.55298523     1.77737441    -1.05656385
H      0.73018088     1.92259486     0.69555562
H     -0.89223338    -1.43881811    -1.13925828
H      0.20246276    -0.37031983    -2.03720626
H      0.97287124    -2.89114615    -1.07682528
H      3.12661604    -1.85923982    -0.89509789
H      0.69896415    -0.08280315     2.03619820
H     -0.58365426    -1.22139590     1.59911412
      17
Molecule       7997 -1648.00678314   CN1CC(O)CC1=O
C     -0.02099251     1.41763418    -0.02690744
N      0.00195193    -0.02308419    -0.09280432
C     -1.20351284    -0.82799266    -0.08703676
C     -0.71284087    -2.23535676    -0.47695427
O     -0.87501490    -2.33973435    -1.88485880
C      0.76532197    -2.22513354    -0.06185924
C      1.16396935    -0.74760532    -0.08119553
O      2.28826915    -0.29102339    -0.06158982
H      1.01423124     1.76327720    -0.03693211
H     -0.55523705     1.84322861    -0.88503960
H     -0.50956097     1.76923691     0.89131185
H     -1.68652831    -0.82552086     0.90132299
H     -1.92991966    -0.46969310    -0.82417285
H     -1.29131497    -3.01298551     0.03842535
H     -0.44522264    -3.15017304    -2.17641917
H      0.90390004    -2.60770889     0.95600479
H      1.40647455    -2.81086046    -0.72482323
      16
Molecule       7998 -1568.59106727   OC1CC(O)C(=O)C1
O     -0.05486910     1.40159148     0.07407968
C      0.01067738    -0.00872278    -0.01743809
C     -1.41962064    -0.57517635    -0.08192784
C     -1.21936820    -1.97447746    -0.67241985
O     -2.36119794    -2.58040415    -1.20634084
C     -0.13817175    -1.73588440    -1.72685826
O     -0.06539466    -2.37236014    -2.74897671
C      0.69283796    -0.52870269    -1.30799988
H      0.83341652     1.73813769     0.22847964
H      0.52402062    -0.42591830     0.86241924
H     -1.91898764    -0.57256302     0.88812920
H     -2.01096356     0.03182954    -0.77684568
H     -0.75755433    -2.61916605     0.10229469
H     -2.07469256    -2.99280724    -2.03514130
H      0.61030525     0.23013957    -2.09503079
H      1.75242936    -0.77882792    -1.20177995
      18
Molecule       7999 -1740.32785875   CC1=CC(O)CC1O
C     -0.12844648     1.51704477     0.05626504
C     -0.05021934     0.02558709    -0.01890194
C     -0.07863255    -0.75424971    -1.10242416
C     -0.02596912    -2.22653125    -0.77446896
O      0.85104364    -2.98111282    -1.60244926
C      0.34309132    -2.23192205     0.73107523
C      0.02226819    -0.81083060     1.24928644
O      0.92949090    -0.31072073     2.22482001
H      0.69169266     1.91852348     0.66075233
H     -0.09780609     1.97727450    -0.93451171
H     -1.05528036     1.83293392     0.55244825
H     -0.16957352    -0.40847440    -2.12759944
H     -1.00446733    -2.69628170    -0.93584326
H      1.70856845    -2.54148461    -1.58585390
H     -0.15057309    -3.02353570     1.29866876
H      1.42407113    -2.40011162     0.81777308
H     -0.94774697    -0.79157616     1.76339914
H      1.81061973    -0.32579088     1.83432991
      22
Molecule       8000 -2112.54137538   CC1CC(C)C(C)=C1
C     -0.12245334     1.58378492    -0.00384762
C      0.00812495     0.05663965     0.01617932
C      0.81635553    -0.52286641    -1.17265270
C      1.59342300    -1.74245234    -0.61707196
C      2.96506217    -1.94537771    -1.27152923
C      1.62189895    -1.46429534     0.88059180
C      2.47244969    -2.26053295     1.82127075
C      0.76114030    -0.49729153     1.20462587
H      0.86475631     2.05889389     0.01473342
H     -0.64373015     1.92353108    -0.90546293
H     -0.68592417     1.94701286     0.86255388
H     -1.01024537    -0.36437899     0.01171823
H      0.19104939    -0.77239138    -2.03501559
H      1.53989803     0.23175774    -1.50753692
H      1.00925248    -2.66264857    -0.78242716
H      3.60878839    -1.07304925    -1.10998276
H      3.48127169    -2.82421994    -0.87155358
H      2.86150075    -2.08788852    -2.35247601
H      3.53997098    -2.15158088     1.59409027
H      2.31589302    -1.95450114     2.85927922
H      2.24882567    -3.33330650     1.74719061
H      0.57170241    -0.15627294     2.21873330
      20
Molecule       8001 -1926.86069599   CC1CC(O)C(C)=C1
C     -0.00316258     1.57607346    -0.04686332
C      0.03743446     0.04470616     0.01353728
C      0.77368936    -0.62171222    -1.17646112
C      1.52305997    -1.84146765    -0.58968295
O      2.79027513    -2.09539498    -1.18773727
C      1.58592412    -1.53577088     0.89812151
C      2.43035618    -2.36389663     1.81349708
C      0.78337361    -0.51499841     1.20512594
H      1.01009661     1.99285730    -0.06745054
H     -0.52864816     1.92210462    -0.94333641
H     -0.51970361     1.99415031     0.82397087
H     -1.00274312    -0.31456141     0.04446827
H      0.11238236    -0.88433219    -2.00600305
H      1.52425778     0.07464508    -1.57297060
H      0.96637722    -2.77326695    -0.76010838
H      3.32370402    -1.30049573    -1.07338043
H      3.46506765    -2.40777348     1.45669157
H      2.42587828    -1.97476920     2.83505894
H      2.07410451    -3.40216021     1.84155344
H      0.63030110    -0.12966710     2.20962023
      20
Molecule       8002 -1926.35053080   CC1CC(O)C=C1C
C      0.05897701     1.58015300    -0.03795961
C      0.05970000     0.04776613     0.02764223
C      0.75328895    -0.63063110    -1.17945085
C      1.47757822    -1.88146382    -0.61975821
O      2.73721555    -2.14808841    -1.22824625
C      1.54577610    -1.59040624     0.85857086
C      0.79500961    -0.54766106     1.22181819
C      0.59819115    -0.02639068     2.61173284
H      1.08238287     1.97252257    -0.05088963
H     -0.44249898     1.92744304    -0.94721341
H     -0.46218488     2.02431294     0.81616727
H     -0.99008112    -0.28130268     0.07804775
H      0.06656558    -0.86350206    -1.99724832
H      1.51853337     0.04287801    -1.58557534
H      0.89917160    -2.79471586    -0.81236827
H      3.32427535    -1.42111136    -0.99169068
H      2.12562120    -2.21240604     1.53338819
H      1.15748763    -0.61486070     3.34372859
H      0.91905741     1.01858473     2.69908537
H     -0.46211490    -0.04930107     2.89576130
      20
Molecule       8003 -1927.15876299   CC1OC(C)C(C)=C1
C      0.16043547     1.53485955    -0.14230719
C     -0.01168450     0.02836635     0.05248784
O      0.56149438    -0.67141075    -1.05776949
C      1.44918449    -1.69634763    -0.60926595
C      2.78385632    -1.57498845    -1.34520670
C      1.52292675    -1.51919156     0.89320778
C      2.39411957    -2.37252891     1.75747565
C      0.69092993    -0.54562584     1.25230360
H      1.22168977     1.79950596    -0.16052889
H     -0.29269221     1.84567023    -1.08807892
H     -0.32600886     2.08690623     0.66908239
H     -1.09290239    -0.19437077     0.09372228
H      1.01104942    -2.68306407    -0.84851498
H      3.27903567    -0.63341375    -1.08907119
H      3.44955971    -2.40613163    -1.09002075
H      2.61397304    -1.59406615    -2.42523544
H      3.45427569    -2.25133187     1.50397244
H      2.26978837    -2.12861222     2.81558206
H      2.16114736    -3.43673403     1.62385805
H      0.50899126    -0.19670876     2.26213583
      24
Molecule       8004 -2239.61643542   CC1CC(C)C(C)C1
C     -0.10271667     1.54209464    -0.05858868
C      0.06810921     0.02839088     0.05317797
C      0.67470901    -0.63627967    -1.20364788
C      1.40798113    -1.92921707    -0.73023490
C      2.85315274    -1.97127888    -1.24291751
C      1.26153830    -1.91978554     0.82962250
C      2.38582616    -2.57990124     1.62769830
C      1.00748465    -0.44335219     1.17318979
H      0.86278447     2.03251165    -0.23134834
H     -0.76348922     1.80981809    -0.89048188
H     -0.53277103     1.96567400     0.85557203
H     -0.91902477    -0.41794892     0.24040821
H     -0.08034193    -0.83754797    -1.96993472
H      1.40065845     0.05071228    -1.65773326
H      0.89642700    -2.81487436    -1.12368301
H      3.44035315    -1.12629317    -0.86481843
H      3.36771312    -2.89279145    -0.95359417
H      2.86836935    -1.91317293    -2.33670488
H      0.33354535    -2.46083843     1.06171108
H      3.34366105    -2.07028646     1.48113748
H      2.16160856    -2.55531420     2.69961082
H      2.52045224    -3.62975676     1.34487592
H      1.94923142     0.12397844     1.13434885
H      0.58920609    -0.30454093     2.17599624
      22
Molecule       8005 -2056.10380125   CC1CC(C)C(C)O1
C     -0.21813307     1.42088746     0.38596221
C      0.01488071    -0.01588707    -0.05454320
C      1.19888627    -0.24407244    -0.99720603
C      1.54697020    -1.71347356    -0.71855979
C      2.92071033    -2.16926121    -1.20638083
C      1.28596246    -1.81467010     0.80774280
C      2.49705486    -1.58132591     1.70965677
O      0.29772471    -0.81670029     1.09810690
H      0.68400823     1.83053358     0.85113885
H     -0.48718263     2.04773633    -0.47066259
H     -1.03155488     1.47051785     1.11541908
H     -0.90364280    -0.39575383    -0.53438350
H      0.95115653    -0.05134799    -2.04469728
H      2.03503712     0.41163097    -0.72215956
H      0.78716872    -2.33171723    -1.21458721
H      3.72441283    -1.55686843    -0.78622755
H      3.11684005    -3.21222697    -0.93486284
H      2.98506862    -2.09647743    -2.29692595
H      0.85605188    -2.79665421     1.05053731
H      3.00616052    -0.64354175     1.46469568
H      2.16413070    -1.51930655     2.74937931
H      3.21873363    -2.40060437     1.62947406
      22
Molecule       8006 -2055.13429912   CC1CC(C)C(O)C1
C      0.30730930     1.53400976     0.11271825
C     -0.00822722     0.04029195    -0.01266843
C      0.70654642    -0.61853695    -1.22842470
C      1.30571527    -1.94235358    -0.70997712
C      2.44535098    -2.51054230    -1.55276721
C      1.67533238    -1.59635455     0.74107389
O      2.85967441    -0.79831525     0.70093387
C      0.46191086    -0.78777119     1.22209264
H      1.38208849     1.68239051     0.26192560
H      0.01429756     2.07898287    -0.79142759
H     -0.22002491     1.98617273     0.96021146
H     -1.09264452    -0.07140714    -0.12091153
H      0.03231948    -0.77439934    -2.07591609
H      1.51738953     0.03007612    -1.57772652
H      0.50109177    -2.68860535    -0.65010871
H      3.28558336    -1.81231986    -1.58345945
H      2.81053731    -3.45828988    -1.14225339
H      2.11537731    -2.69831645    -2.57996035
H      1.84822012    -2.49676976     1.34962399
H      3.03551259    -0.48790878     1.59413283
H      0.70766616    -0.15662056     2.08418792
H     -0.32342962    -1.47812173     1.55048644
      20
Molecule       8007 -1870.06104890   CC1CC(O)C(C)O1
C      0.46841434     1.46899139     0.10894878
C     -0.00365331     0.02028909     0.03324937
C      0.48370491    -0.74087177    -1.22356380
C      1.68059142    -1.55135921    -0.70586996
O      2.87442583    -0.78024510    -0.64435587
C      1.22415017    -1.86414650     0.72581495
C      2.32110645    -2.18756445     1.72577220
O      0.52589385    -0.69722211     1.15541095
H      1.55591622     1.51155818     0.00619645
H      0.00935618     2.06891413    -0.68459265
H      0.19202058     1.90571723     1.07283391
H     -1.10094869    -0.00798626     0.09126319
H     -0.29023577    -1.42094105    -1.59395426
H      0.75666703    -0.07127113    -2.04462810
H      1.84451829    -2.47325860    -1.28145983
H      3.09477036    -0.50485835    -1.53920378
H      0.52083937    -2.71355445     0.66515828
H      3.05523399    -1.38114029     1.75562927
H      1.88907896    -2.31367428     2.72209993
H      2.82931384    -3.11689748     1.44973778
      20
Molecule       8008 -1870.54736874   CC1CC(O)C(O)C1
C     -0.12783757     1.54324183    -0.03512016
C      0.08468021     0.03444584     0.06421405
C      0.67738489    -0.60362932    -1.21464811
C      1.39774827    -1.89156089    -0.77137638
O      2.75008968    -1.83516789    -1.22615265
C      1.35102467    -1.88068305     0.79313089
O      2.51105313    -2.44100528     1.37467850
C      1.06781266    -0.41553658     1.15564051
H      0.82029971     2.05842558    -0.22867339
H     -0.81542608     1.79537923    -0.84975119
H     -0.54672110     1.95005922     0.89132889
H     -0.88637589    -0.43826015     0.27057750
H     -0.07572013    -0.78107012    -1.98691345
H      1.43452858     0.06104895    -1.64598112
H      0.91552873    -2.79388040    -1.16883951
H      3.14436050    -2.69235838    -1.02865437
H      0.51995325    -2.50863829     1.13342779
H      3.25156520    -1.93392390     1.01932248
H      1.99947538     0.16301059     1.07532953
H      0.68863493    -0.29294168     2.17379627
      22
Molecule       8009 -2053.24863317   CC1CC(O)CC1C
C      0.71804764     1.41340368    -0.45202036
C      0.05083836     0.10774579     0.00410181
C      0.23409815    -1.03093327    -1.01951636
C      1.62287243    -1.63263283    -0.73003180
O      2.55841734    -1.01380444    -1.61586809
C      1.90579718    -1.29780876     0.76190775
C      0.66967663    -0.52240348     1.28086494
C      0.96582755     0.42797622     2.44016514
H      1.77867309     1.26711626    -0.67343445
H      0.24381753     1.77736355    -1.36963713
H      0.62279382     2.20028555     0.30261798
H     -1.01442266     0.30835008     0.17001164
H     -0.52968730    -1.79961609    -0.85614723
H      0.16357207    -0.70778686    -2.06148177
H      1.62500061    -2.71780551    -0.90467630
H      3.43592256    -1.33772857    -1.38868654
H      2.10668424    -2.19070494     1.36227364
H      2.80169056    -0.66805231     0.81255294
H     -0.05704241    -1.26603456     1.63719756
H      1.71505676     1.17714942     2.16413730
H      0.06345182     0.95942525     2.76230823
H      1.35230080    -0.12045754     3.30618411
      20
Molecule       8010 -1871.78230737   CC1CC(O)CC1O
C      0.06556828     1.55114852     0.04356598
C      0.03842351     0.02589491     0.10278479
C      0.61108143    -0.68291436    -1.16081051
C      1.46211915    -1.86797231    -0.65436434
O      2.84126941    -1.45889056    -0.75300248
C      1.04820800    -2.03660089     0.81812508
C      0.83919955    -0.58527566     1.28371574
O      2.07359064     0.07237415     1.52638915
H      1.09474418     1.91513425    -0.01439589
H     -0.48338717     1.92115186    -0.82873518
H     -0.38946802     1.99035225     0.93759022
H     -1.00190946    -0.30067864     0.23281675
H     -0.18814422    -1.02743129    -1.82226554
H      1.25205039    -0.01981643    -1.74893880
H      1.31389128    -2.77768038    -1.24901039
H      3.38523350    -2.16788844    -0.39248336
H      0.10443902    -2.59239096     0.87522450
H      1.79292267    -2.57208491     1.41601844
H      0.27854912    -0.51903310     2.22137792
H      2.65349927    -0.14633785     0.78234121
      20
Molecule       8011 -1874.25092962   CC1OC(C)C(C)O1
C      0.05007215     1.50184184    -0.36898009
C      0.12912020     0.04706891     0.03747178
O      0.34313014    -0.78418424    -1.09703375
C      1.29324439    -1.79810384    -0.74781170
C      2.52805857    -1.65166870    -1.63002490
C      1.50703124    -1.56047451     0.77004191
C      2.87399917    -1.86165483     1.35385023
O      1.21846150    -0.17172676     0.89993039
H      0.98620877     1.80339230    -0.84506682
H     -0.77217884     1.64458570    -1.07455046
H     -0.12685627     2.12841581     0.50933127
H     -0.80545850    -0.27333543     0.53724594
H      0.83421939    -2.78134344    -0.91523830
H      3.03364321    -0.70093098    -1.43805236
H      3.23656423    -2.46954658    -1.46325588
H      2.22677193    -1.66955849    -2.68094363
H      0.74178321    -2.13707802     1.31729097
H      3.65381253    -1.27898643     0.85828175
H      2.88703936    -1.61566782     2.41899776
H      3.10930977    -2.92517779     1.24746177
      18
Molecule       8012 -1685.66111633   OC1CC(O)C(O)C1
O     -0.47745202     1.24797273     0.69558333
C     -0.03722070     0.07111245     0.03440194
C      0.88256831    -0.80909630     0.92607587
C      0.03960328    -2.04465217     1.36468196
O      0.16847862    -2.42087543     2.71536913
C     -1.40747866    -1.67950726     0.96877187
O     -1.90388007    -0.86125896     2.04882370
C     -1.22375240    -0.86176967    -0.30905006
H     -0.98606070     0.94606642     1.45966968
H      0.47639927     0.42164686    -0.86426459
H      1.78556804    -1.12288141     0.39541889
H      1.20426484    -0.23654666     1.79954416
H      0.33757631    -2.91935788     0.77633280
H     -0.40973517    -1.82868316     3.21279281
H     -2.04383929    -2.56421133     0.85579426
H     -2.85147191    -0.74311441     1.93431011
H     -2.11217160    -0.29649742    -0.60520352
H     -0.96164034    -1.53840434    -1.13221005
      16
Molecule       8013 -1598.08840488   CC12CC(=O)C1CO2
C     -0.14863180     1.53662316     0.17217979
C      0.06340011     0.05089029     0.06345211
C     -1.16223252    -0.90654014     0.03712959
C     -0.42665069    -1.80611788     1.05232176
O     -0.71359383    -2.81817285     1.62209983
C      0.78662284    -0.87001208     1.11319368
C      1.78445239    -1.12388236    -0.03997290
O      1.02425130    -0.31322529    -0.95909090
H      0.80079873     2.05450993     0.33480749
H     -0.59061975     1.92147051    -0.75343663
H     -0.82570852     1.77574934     0.99825758
H     -2.07492560    -0.48114676     0.46949519
H     -1.39635441    -1.35016900    -0.93349108
H      1.17655589    -0.57290164     2.08607896
H      2.77774258    -0.69705650     0.14243199
H      1.89607124    -2.16023486    -0.37833737
      17
Molecule       8014 -1668.62235172   CC12CCC1C(=N)O2
C     -0.18947002     1.57838258     0.11389648
C      0.05653232     0.09679193     0.11120318
C     -1.10713398    -0.92376455     0.06833371
C     -0.39601807    -1.77399308     1.16622364
C      0.77867738    -0.74725839     1.20794038
C      1.80001332    -0.98979445     0.12669233
N      2.89310807    -1.60266482     0.06321774
O      1.10997794    -0.28799399    -0.84595682
H      0.74027985     2.12861381     0.28522439
H     -0.60461156     1.89806352    -0.84827315
H     -0.90448069     1.84629901     0.89785993
H     -2.06364493    -0.50510277     0.39122914
H     -1.23891689    -1.39603686    -0.90685334
H     -0.95074710    -1.80761828     2.10554170
H     -0.11100582    -2.79146656     0.89390921
H      1.12632742    -0.37687339     2.17024813
H      3.29237869    -1.54875473    -0.87579589
      18
Molecule       8015 -1784.85718569   CC12CCC1C(=O)C2
C     -0.28566425     1.56294810     0.06983218
C      0.02858358     0.08422267     0.01889036
C     -1.14884338    -0.92368819     0.15303532
C     -0.37469801    -1.71139915     1.24899595
C      0.80435156    -0.68911146     1.16967544
C      1.85054659    -1.09766230     0.13488625
O      2.87803507    -1.71062342     0.19306937
C      1.11016655    -0.37609349    -1.00767949
H      0.62739906     2.16562524     0.13493906
H     -0.82789500     1.87979231    -0.82944388
H     -0.91043795     1.80825539     0.93558586
H     -2.06433211    -0.46003066     0.53028154
H     -1.40087891    -1.47727503    -0.75586754
H     -0.86797667    -1.70547694     2.22261809
H     -0.10896465    -2.74431466     1.01153314
H      1.15577999    -0.24870156     2.10426652
H      0.78374678    -1.00043754    -1.84503249
H      1.71097665     0.44799841    -1.40923048
      17
Molecule       8016 -1681.31937832   CC12CCC1C(=O)N2
C     -0.03329702     1.56904498    -0.02879466
C      0.02845031     0.06238599     0.05452732
C     -1.28875336    -0.74944068     0.27181000
C     -0.60941871    -1.55395648     1.41923491
C      0.71591570    -0.76180345     1.20462719
C      1.57394535    -1.38809427     0.09020483
O      2.39744192    -2.26036997     0.01476291
N      0.97465242    -0.58841773    -0.86678436
H      0.97098544     2.00224733    -0.00473768
H     -0.51883874     1.88980453    -0.95847817
H     -0.61203343     1.98091480     0.80375629
H     -2.12346482    -0.13195882     0.61304932
H     -1.61666209    -1.32439516    -0.59730157
H     -1.05869369    -1.36203378     2.39530458
H     -0.52873393    -2.63450215     1.28479316
H      1.22022205    -0.32126436     2.06279769
H      0.89903951    -0.75049486    -1.86322285
      16
Molecule       8017 -1619.56115140   CC12CCC1C(=O)O2
C     -0.17413972     1.58137901     0.10913815
C      0.04652307     0.09594369     0.11255178
C     -1.13056228    -0.90961411     0.08387253
C     -0.41745521    -1.76857518     1.17278469
C      0.76523198    -0.74792142     1.20561944
C      1.77813378    -1.01632373     0.10259008
O      2.80278305    -1.60429236    -0.03582211
O      1.08463051    -0.31035151    -0.85470973
H      0.76678307     2.11646209     0.26670220
H     -0.59379649     1.90250172    -0.85022441
H     -0.87564587     1.86580079     0.89924661
H     -2.07544036    -0.47780564     0.42223686
H     -1.28352392    -1.37990269    -0.88892858
H     -0.96125463    -1.79840973     2.11814555
H     -0.14547076    -2.78898119     0.89746298
H      1.13205217    -0.38196929     2.16255128
      17
Molecule       8018 -1670.43710911   CC12CCN1C(=O)C2
C     -0.09689695     1.55589267     0.02500021
C      0.00371843     0.04943139    -0.04452741
C     -1.28719975    -0.77003475     0.27814405
C     -0.55243970    -1.33105047     1.53078129
N      0.71691162    -0.65937675     1.09431185
C      1.49848090    -1.39751927     0.16412748
O      2.17225802    -2.37420192     0.31895484
C      1.01052941    -0.57231482    -1.04665222
H      0.89717202     2.01311930     0.05038001
H     -0.63072913     1.94440154    -0.84982282
H     -0.63946086     1.87551849     0.92054964
H     -2.17641921    -0.16892333     0.47881084
H     -1.53746771    -1.52705521    -0.46925650
H     -0.90740866    -0.93154522     2.48351745
H     -0.45606887    -2.41624328     1.61141029
H      0.60735275    -1.18212730    -1.85810754
H      1.73985578     0.13120734    -1.45743205
      16
Molecule       8019 -1538.53148117   CC12CNC1C(=N)O2
C     -0.16599936     1.57249498     0.02851504
C      0.05476398     0.08884470     0.09476322
C     -1.11979696    -0.91216585     0.17542680
N     -0.35027126    -1.76190878     1.13148098
C      0.74169600    -0.74980652     1.20924434
C      1.78986473    -1.02516222     0.14971365
N      2.89524120    -1.61200291     0.11579435
O      1.08857263    -0.36229718    -0.84923180
H      0.77776189     2.11097093     0.15253601
H     -0.59230181     1.85180684    -0.94131551
H     -0.85950810     1.89472609     0.81092653
H     -2.02417534    -0.46042830     0.60055290
H     -1.37535776    -1.41503458    -0.76215188
H     -0.82151481    -1.89172643     2.01793711
H      1.05359330    -0.40359025     2.19399238
H      3.29814229    -1.59460138    -0.82321699
      15
Molecule       8020 -1489.08436253   CC12CNC1C(=O)O2
C     -0.15983597     1.58156772     0.02627316
C      0.05109441     0.09690794     0.09897158
C     -1.12845588    -0.89974064     0.18176371
N     -0.36129709    -1.74984803     1.13978807
C      0.72732419    -0.73708637     1.21776640
C      1.77595672    -1.04400000     0.13893563
O      2.80347676    -1.62632612     0.02537104
O      1.08163873    -0.36416511    -0.84429749
H      0.78781467     2.11425123     0.14549567
H     -0.58575411     1.85920840    -0.94386158
H     -0.84939251     1.91190683     0.80862743
H     -2.02786620    -0.44250800     0.61016568
H     -1.38868704    -1.40396702    -0.75338318
H     -0.83300756    -1.88658577     2.02471148
H      1.05067976    -0.38960754     2.19860937
      16
Molecule       8021 -1536.32390286   CC12COC1C(=N)N2
C     -0.28220248     1.59658963     0.01623380
C      0.06390013     0.12867909     0.04132933
C     -1.05180423    -0.92844208     0.23213061
O     -0.29760486    -1.61573072     1.25393932
C      0.78727154    -0.66668215     1.17704230
C      1.80682447    -1.08060664     0.11561061
N      2.80475797    -1.85309728     0.14722162
N      1.15731396    -0.29613309    -0.85003869
H      0.62060856     2.20791071     0.09684651
H     -0.78585519     1.86179063    -0.92120847
H     -0.95622814     1.85244242     0.83915166
H     -1.99041404    -0.53006526     0.63745919
H     -1.26864928    -1.56249702    -0.63599931
H      1.11169765    -0.29198796     2.14801886
H      3.22392090    -1.97182533    -0.77755342
H      1.06820290    -0.52006101    -1.83351486
      15
Molecule       8022 -1474.70310051   CC12COC1C(=N)O2
C     -0.17520276     1.58669946     0.02319252
C      0.06408148     0.10789099     0.09149834
C     -1.07581421    -0.91920379     0.19507542
O     -0.35623726    -1.67375444     1.20242766
C      0.73909096    -0.73458194     1.20288903
C      1.76586642    -1.05508745     0.13282343
N      2.83610528    -1.70239782     0.08898911
O      1.08966484    -0.34977725    -0.85554528
H      0.76091935     2.13749915     0.14873747
H     -0.60226856     1.85842621    -0.94811756
H     -0.87478576     1.89880602     0.80394619
H     -2.01597168    -0.52355342     0.59758977
H     -1.26728278    -1.49539756    -0.71568598
H      1.05670252    -0.42556336     2.19853058
H      3.23527385    -1.70675197    -0.85181829
      16
Molecule       8023 -1592.29272742   CC12COC1C(=O)C2
C     -0.26636604     1.58536341    -0.01618874
C      0.03595437     0.10513116     0.01217019
C     -1.09973337    -0.89729001     0.29324804
O     -0.30110053    -1.61607522     1.26445276
C      0.77074896    -0.65000140     1.17981234
C      1.82258659    -1.14095175     0.16061345
O      2.83321986    -1.77235601     0.24273160
C      1.07833571    -0.45387440    -1.00568709
H      0.65376857     2.17946307    -0.01543255
H     -0.82892343     1.85224677    -0.91856311
H     -0.86286697     1.88780729     0.85054725
H     -1.98642845    -0.45622475     0.76704295
H     -1.41689651    -1.53520726    -0.54039051
H      1.07237492    -0.24649342     2.15052386
H      0.70381981    -1.11199032    -1.79496838
H      1.69936040     0.32105139    -1.46832519
      15
Molecule       8024 -1487.67685879   CC12COC1C(=O)N2
C     -0.04096535     1.57417866    -0.04327201
C      0.03850837     0.06988474     0.03728361
C     -1.23035682    -0.76938363     0.33567829
O     -0.54014829    -1.54626713     1.34033921
C      0.67559236    -0.78635557     1.17542573
C      1.56632038    -1.41410935     0.06698271
O      2.38364770    -2.28725627    -0.01279377
N      0.97906696    -0.58757420    -0.87972879
H      0.95916566     2.01605110    -0.02817915
H     -0.53506986     1.89013927    -0.96969569
H     -0.61660993     1.97884391     0.79412897
H     -2.05228747    -0.19718064     0.78267844
H     -1.61100679    -1.38275734    -0.48852990
H      1.10735461    -0.42791080     2.11047910
H      0.92306429    -0.71138821    -1.88253034
      14
Molecule       8025 -1424.58391923   CC12COC1C(=O)O2
C     -0.16118965     1.59354878     0.01992613
C      0.05850108     0.11197876     0.09390111
C     -1.09209953    -0.90362649     0.20342864
O     -0.37430008    -1.66271086     1.21169462
C      0.72239853    -0.72815058     1.20800624
C      1.74656662    -1.08268065     0.11471010
O      2.73843302    -1.72019431    -0.01281495
O      1.07438103    -0.36247466    -0.85606461
H      0.78339266     2.13166454     0.13643675
H     -0.59030967     1.86660450    -0.94976104
H     -0.85098958     1.91877804     0.80379626
H     -2.02367222    -0.49712615     0.61288513
H     -1.29417607    -1.48180054    -0.70315298
H      1.05344675    -0.41838463     2.19949344
      16
Molecule       8026 -1598.48499086   OC12CCC1C(=O)C2
O      0.04978697     1.43359816    -0.27639639
C      0.01674523     0.06144568    -0.01887530
C      0.48068384    -0.91683937    -1.12927107
C     -0.84439235    -1.71900252    -0.96879592
C     -1.37655447    -0.66618204     0.06368296
C     -1.03866909    -1.07353072     1.49583419
O     -1.61919016    -1.68514442     2.34551039
C      0.34369002    -0.38857316     1.44103358
H      0.96802025     1.72608577    -0.25706839
H      0.54154636    -0.40857494    -2.09443609
H      1.41495324    -1.45656379    -0.95190107
H     -1.44800664    -1.76613088    -1.87599974
H     -0.74399278    -2.73195368    -0.57264918
H     -2.33655165    -0.19419466    -0.14288514
H      1.21631595    -1.02455322     1.61636588
H      0.37932456     0.46913316     2.12120466
      15
Molecule       8027 -1469.47531913   OC12CNC1C(=O)C2
O      0.09892683     1.45499672    -0.17287554
C      0.02474210     0.07444234    -0.00429562
C      0.38350923    -0.85633423    -1.18688801
N     -0.79364632    -1.69738483    -0.85129186
C     -1.37009709    -0.64144030     0.03309699
C     -1.09174169    -1.05153263     1.49007661
O     -1.73329804    -1.55661373     2.36158730
C      0.35133932    -0.49006835     1.41613597
H      0.99688509     1.74215705     0.02605039
H      0.29499499    -0.31272398    -2.13619908
H      1.34253828    -1.38651770    -1.15817744
H     -1.38433202    -1.95356699    -1.63169110
H     -2.31813024    -0.18582111    -0.25946298
H      1.15076075    -1.23176665     1.48666413
H      0.51781493     0.29746175     2.15806359
      14
Molecule       8028 -1404.52997161   OC12COC1C(=O)C2
O      0.12788324     1.44953276    -0.22536862
C      0.02575872     0.08085414    -0.00328705
C      0.32640414    -0.90608186    -1.14787333
O     -0.91534022    -1.61400552    -0.90485134
C     -1.36945845    -0.62425965     0.05053265
C     -1.02656296    -1.12694209     1.46925954
O     -1.60510879    -1.76835874     2.29321636
C      0.37144781    -0.46533740     1.41563152
H      1.02952331     1.72997446    -0.03455744
H      0.32295588    -0.42592990    -2.13386835
H      1.20268840    -1.55680102    -1.04906370
H     -2.33899564    -0.18374129    -0.19113027
H      1.23540890    -1.12697722     1.51942529
H      0.44117255     0.34106923     2.15380468
      18
Molecule       8029 -1712.65092611   CC12CC(O)C1CO2
C     -0.10978118     1.57717707     0.19660789
C      0.04378141     0.08540613     0.06786893
C     -1.19739818    -0.83747137     0.05668276
C     -0.46304390    -1.82172162     1.02314729
O     -0.28856613    -3.15694677     0.61945269
C      0.78130699    -0.87495426     1.05917447
C      1.76871440    -1.08169947    -0.08855029
O      0.96267418    -0.29535935    -0.99751574
H      0.86188928     2.06126266     0.33253238
H     -0.56917886     1.98770799    -0.70982955
H     -0.75041840     1.83194029     1.04710172
H     -2.10475092    -0.39854996     0.48113313
H     -1.42754475    -1.24031373    -0.93366367
H     -0.94373687    -1.87456252     2.00317455
H     -0.04664974    -3.16086629    -0.31258166
H      1.17161702    -0.59090524     2.03595941
H      2.75288591    -0.62369537     0.07249288
H      1.91861598    -2.11211073    -0.43599503
      20
Molecule       8030 -1898.29018987   CC12CCC1C(O)C2
C     -0.20029772     1.54505739     0.03532261
C      0.03098302     0.05031316     0.02365507
C     -1.18618140    -0.89478835     0.18760786
C     -0.36072374    -1.78994388     1.15896325
C      0.78730098    -0.74207599     1.16566924
C      1.93606800    -1.04341281     0.19051860
O      2.34302935    -2.39424544     0.17142871
C      1.08391322    -0.49459194    -0.99530230
H      0.74417905     2.10023743     0.07549431
H     -0.73190988     1.86689868    -0.86934036
H     -0.80336041     1.84838261     0.89870118
H     -2.02316895    -0.39997128     0.69065865
H     -1.56620370    -1.36265905    -0.72637109
H     -0.82719298    -1.95493251     2.13210296
H     -0.05617573    -2.75739246     0.75604667
H      1.04711438    -0.30794690     2.13271297
H      2.79230064    -0.38216119     0.38944624
H      3.00170262    -2.50116568    -0.52201204
H      0.69828989    -1.28450776    -1.64693601
H      1.57521479     0.26228635    -1.61311853
      18
Molecule       8031 -1707.66912843   CC12COC1C(O)C2
C     -0.20004622     1.55191895    -0.00112988
C      0.04313061     0.06144991     0.00162642
C     -1.12481690    -0.90442267     0.26501834
O     -0.32269241    -1.70613936     1.16016921
C      0.75747564    -0.75699223     1.13195481
C      1.88898891    -1.12813062     0.15830022
O      2.24268857    -2.48403416     0.15657221
C      1.05871456    -0.53519101    -1.02605773
H      0.74152165     2.11189521     0.00341019
H     -0.75554127     1.85557868    -0.89700217
H     -0.78131741     1.86410128     0.87323347
H     -1.97510729    -0.44908157     0.79338055
H     -1.50052468    -1.47954844    -0.59064544
H      1.01793178    -0.39498874     2.13149673
H      2.75583289    -0.48011323     0.36662141
H      2.95533643    -2.60979202    -0.47776532
H      0.62625794    -1.30036033    -1.67616820
H      1.58737282     0.19871597    -1.63978485
      22
Molecule       8032 -2083.86921273   CC1CC2(C)CCC12
C      0.14061662     1.65081564    -0.04868345
C      0.05712044     0.13277108     0.02037509
C      0.93720649    -0.72605280    -0.93952449
C      1.30012506    -1.68503605     0.24073047
C      0.85252256    -3.12410769     0.10922687
C      2.69056561    -1.39175939     0.85861707
C      2.07020898    -0.24015890     1.70454330
C      0.64341341    -0.64339323     1.22863885
H      1.17322353     2.00646699     0.03271007
H     -0.25603277     2.01978998    -1.00139904
H     -0.43791065     2.11960905     0.75561379
H     -0.99069648    -0.16779628    -0.09657164
H      0.40571346    -1.19020257    -1.77506586
H      1.80228520    -0.19062563    -1.34554004
H      1.43576468    -3.64883938    -0.65843882
H      0.97872119    -3.66983115     1.05137408
H     -0.20331260    -3.19245645    -0.17798775
H      3.04946398    -2.21732607     1.48152526
H      3.48789135    -1.12322917     0.15798002
H      2.22650271    -0.33756258     2.78125220
H      2.38516692     0.76604281     1.41622337
H     -0.05230428    -0.93257748     2.01992904
      20
Molecule       8033 -1897.44744465   CC1CC2(C)COC12
C     -0.72096333     1.28349741     0.00164048
C      0.05375447    -0.02435525     0.03114338
C      1.25208236    -0.21663511    -0.95603384
C      2.17822504    -0.63403235     0.23014191
C      2.89426859    -1.96195846     0.15596987
C      2.89134419     0.57339372     0.86503761
O      1.72028369     0.92277975     1.63853622
C      1.02164298    -0.26820257     1.21378366
H     -0.04996145     2.12683346     0.18651202
H     -1.20617571     1.43098068    -0.96920840
H     -1.49997510     1.30194306     0.77182760
H     -0.63315922    -0.87529088    -0.04825517
H      1.10050641    -0.99756748    -1.70559428
H      1.57072194     0.69512218    -1.47098540
H      3.68592796    -1.93843937    -0.60316879
H      3.35874548    -2.22114480     1.11372402
H      2.20729123    -2.77133377    -0.11446866
H      3.73321828     0.30795308     1.52032731
H      3.20414521     1.38038451     0.19001981
H      0.68658878    -0.87167261     2.06386689
      20
Molecule       8034 -1898.64347770   CC1CC2(C)OCC12
C     -0.63418633     1.35536846    -0.05796910
C      0.07127708     0.00767554     0.00210177
C      1.39451006    -0.18203192    -0.81100200
C      2.09844472    -0.71333601     0.46723470
C      2.87883620    -1.99987442     0.41706131
O      2.81273027     0.34880421     1.15159833
C      1.67682510     0.62985953     2.00090092
C      0.80927587    -0.42918268     1.30339556
H      0.04810054     2.18203899     0.16566463
H     -1.04203989     1.53264618    -1.05921203
H     -1.46641962     1.40441427     0.65345232
H     -0.64229932    -0.77762484    -0.26889408
H      1.32423000    -0.89233277    -1.63950458
H      1.85162931     0.74244457    -1.17307732
H      3.78639424    -1.86603345    -0.18299534
H      3.17931966    -2.31523557     1.42076072
H      2.28521499    -2.79851013    -0.03965321
H      1.90177294     0.40541945     3.05169154
H      1.35109444     1.67473151     1.93068619
H      0.31502745    -1.16274860     1.94119713
      20
Molecule       8035 -1898.35043078   CC1CC2(O)CCC12
C      0.15549804     1.63539590    -0.03424706
C      0.04129027     0.11946441     0.02214065
C      0.89798733    -0.74854514    -0.95497595
C      1.23827603    -1.71901030     0.22218398
O      0.69672067    -3.00823269     0.14751783
C      2.64034263    -1.52650771     0.84264221
C      2.07821100    -0.32456893     1.66288898
C      0.62529540    -0.68014484     1.21716974
H      1.19464391     1.97138866     0.04709529
H     -0.23758545     2.02050295    -0.98194235
H     -0.41149012     2.10709949     0.77639358
H     -1.01127793    -0.16325008    -0.08871331
H      0.34412219    -1.21381385    -1.77430450
H      1.76999267    -0.23084750    -1.36826601
H      1.10262064    -3.46199291    -0.59989844
H      2.89388616    -2.37509657     1.48399283
H      3.47451596    -1.33139585     0.16100194
H      2.24902198    -0.38934807     2.73901925
H      2.42895525     0.65389687     1.32704849
H     -0.05562685    -0.97271349     2.01735842
      18
Molecule       8036 -1711.28797554   CC1CC2(O)COC12
C     -0.65601779     1.32356733     0.00362660
C      0.04486337    -0.02599455     0.01401995
C      1.23844229    -0.25342425    -0.97623659
C      2.16095338    -0.64348164     0.21059021
O      2.95191503    -1.78485789     0.13139294
C      2.85544434     0.53870446     0.89403178
O      1.68608271     0.82313281     1.69769572
C      0.98570694    -0.33932072     1.20864470
H      0.05785091     2.12716193     0.20258975
H     -1.13215968     1.51160127    -0.96445440
H     -1.43227066     1.37117885     0.77493298
H     -0.68779332    -0.83408587    -0.09228508
H      1.07373687    -1.07570282    -1.68037905
H      1.56382437     0.62103955    -1.54812048
H      2.47601528    -2.45851694    -0.36485137
H      3.70437504     0.22589970     1.51437584
H      3.15007660     1.38511654     0.26201956
H      0.62999021    -0.98359338     2.01744575
      20
Molecule       8037 -1901.81491056   CC1OC2(C)CCC12
C      0.27318421     1.56098436    -0.14750729
C      0.03573458     0.08225761     0.08094588
O      0.78059224    -0.76056111    -0.83940575
C      1.26224198    -1.60430170     0.23867937
C      0.94847615    -3.06098247     0.01855506
C      2.68193706    -1.17246014     0.69274562
C      2.04250988    -0.23277398     1.76256362
C      0.62257613    -0.65650110     1.30321570
H      1.33187614     1.81940020    -0.06119264
H     -0.05894401     1.83887793    -1.15295247
H     -0.29465886     2.15781944     0.57482471
H     -1.03970776    -0.12973726    -0.01915516
H      1.48117969    -3.43090398    -0.86523757
H      1.25853864    -3.66352485     0.87855429
H     -0.12301003    -3.21053818    -0.14603214
H      3.28484822    -1.98003338     1.11777575
H      3.25088366    -0.68323984    -0.10066007
H      2.25656506    -0.54698292     2.78667328
H      2.28181442     0.83011766     1.68362882
H     -0.08244262    -0.97822203     2.07005808
      18
Molecule       8038 -1713.68129665   CC1OC2(C)COC12
C      0.32212539     1.55002742    -0.03311160
C      0.03802304     0.07050594     0.09266766
O      0.79915000    -0.75249381    -0.84395930
C      1.28135877    -1.61535710     0.21276958
C      1.06515766    -3.07723675    -0.06436140
C      2.61234379    -1.09854554     0.79335771
O      1.90872702    -0.22847600     1.71873268
C      0.62632968    -0.71150194     1.28356665
H      1.36128046     1.76357267     0.22616553
H      0.13258240     1.88265160    -1.05807438
H     -0.32956251     2.12042128     0.63759348
H     -1.03490819    -0.13666200    -0.03323887
H      1.64409259    -3.38088831    -0.94392364
H      1.38444079    -3.69042872     0.78380805
H      0.01077452    -3.28161857    -0.27050697
H      3.21186196    -1.84301682     1.33312369
H      3.24065491    -0.54773701     0.08586519
H     -0.02099131    -1.01001903     2.11076571
      19
Molecule       8039 -1769.31001108   CN1CC2(C)OCC12
C     -0.07671377     1.55461792     0.12982778
N      0.04915557     0.11513758     0.11118654
C     -1.16926691    -0.68423008     0.39432435
C     -0.37395206    -1.54258989     1.40484869
C     -1.01610584    -2.00371757     2.68563655
O      0.40482737    -2.58499133     0.76404786
C      1.59039724    -1.75005228     0.71741675
C      0.79504637    -0.53558056     1.21204574
H      0.90915908     2.01637652     0.01032139
H     -0.69972649     1.87989299    -0.71022008
H     -0.53069025     1.95255509     1.05873984
H     -1.96504662    -0.10034889     0.88393416
H     -1.58404349    -1.21070595    -0.47144746
H     -1.75157930    -2.78842840     2.47358974
H     -0.26849594    -2.42029320     3.36694201
H     -1.53147498    -1.18010478     3.18908522
H      2.35805104    -2.11767283     1.41176472
H      2.00360396    -1.66253118    -0.29232360
H      1.20899472     0.12044810     1.98199410
      19
Molecule       8040 -1769.90049749   CN1CC2(O)CCC12
C     -0.05767092     1.52636104     0.14866230
N      0.01654426     0.08308294     0.14751346
C     -1.22411933    -0.67502772     0.42677502
C     -0.41316735    -1.62019743     1.34176511
O     -0.95332280    -1.98549096     2.57660621
C      0.49919020    -2.66077639     0.61670739
C      1.71006406    -1.67893549     0.73933690
C      0.74785890    -0.58697709     1.25426697
H      0.94486839     1.94984570     0.02417083
H     -0.66945018     1.86564646    -0.69462705
H     -0.49512129     1.94730536     1.07434559
H     -1.95442071    -0.11023096     1.02806287
H     -1.72244317    -1.08623517    -0.46022750
H     -1.51445735    -2.75784348     2.44398749
H      0.61464126    -3.58975502     1.18059013
H      0.19423361    -2.89794426    -0.40533750
H      2.42897992    -2.00171692     1.49745263
H      2.23829810    -1.43384454    -0.18374100
H      1.04076669     0.05716169     2.08893696
      18
Molecule       8041 -1712.54926957   OC1CC2(O)CCC12
O      0.55125071     0.73945218    -0.86728770
C      0.01322570    -0.26218221    -0.04403176
C      0.09585991    -0.12745572     1.50966822
C     -1.37485106    -0.64834185     1.60752978
O     -1.55773705    -1.91306866     2.17548864
C     -2.42864201     0.45435874     1.85155351
C     -2.35490407     0.81511438     0.33634429
C     -1.51604822    -0.46850569     0.05625240
H      0.13114500     1.57565552    -0.64029074
H      0.49024741    -1.19117667    -0.36820815
H      0.84335823    -0.75797270     1.99678255
H      0.22448736     0.90430811     1.85364696
H     -1.28107803    -1.87353419     3.09788946
H     -3.39251400     0.00875394     2.11194275
H     -2.18764243     1.23817535     2.57682489
H     -3.31630119     0.85284669    -0.17773199
H     -1.83474474     1.75535467     0.12332901
H     -1.98360759    -1.21338791    -0.58755723
      16
Molecule       8042 -1520.55333489   OC1CC2(O)COC12
O     -0.18927329     1.48813975     0.19742434
C     -0.01935098     0.10605191     0.05423148
C      0.39826994    -0.75632690     1.29489459
C     -0.81407145    -1.69814751     1.01666581
O     -0.56735777    -3.03616138     0.71932498
C     -2.08206024    -1.30149949     1.79295387
O     -2.35837202    -0.24557545     0.84236764
C     -1.32949365    -0.69506932    -0.05895113
H      0.68014975     1.89991305     0.22007621
H      0.62217370    -0.14431676    -0.80464293
H      1.37292286    -1.24233742     1.20432388
H      0.33860082    -0.21897755     2.24456757
H     -0.04372872    -3.41634071     1.43300649
H     -2.85619397    -2.08013117     1.76888599
H     -1.96338322    -0.92277627     2.81557787
H     -1.71610568    -0.95545621    -1.04727020
      18
Molecule       8043 -1788.70946632   CC12CC(C1)C2C#C
C     -0.02347174     1.47271223     0.03498233
C      0.03735407    -0.02990555     0.01218152
C      0.60729226    -0.95752260    -1.10510042
C      0.08080004    -1.91945663    -0.00623639
C      0.73991745    -0.97675827     1.03743234
C     -1.19708836    -1.01490744     0.06013553
C     -2.04866931    -1.03542999     1.23088707
C     -2.77725779    -1.03868109     2.18885694
H      0.98272580     1.90561769     0.01949850
H     -0.56990532     1.85977114    -0.83209575
H     -0.53072170     1.82594667     0.93900828
H      0.07845839    -0.95909768    -2.06309744
H      1.69085072    -0.93121665    -1.24586365
H      0.09051953    -3.00929108    -0.01646237
H      1.83305281    -0.95014378     1.04238179
H      0.33176610    -0.99619283     2.04954347
H     -1.79825489    -1.01886727    -0.85585575
H     -3.41802917    -1.04792589     3.03538748
      17
Molecule       8044 -1707.01149851   CC12CC(C1)C2C#N
C     -0.02777393     1.47553612     0.03137098
C      0.03211239    -0.02664565     0.01310731
C      0.61478688    -0.95994193    -1.09475819
C      0.06826989    -1.91932179    -0.00276767
C      0.71384460    -0.97693837     1.05022736
C     -1.20289543    -1.00912683     0.03585348
C     -2.05851362    -1.02673017     1.21075592
N     -2.75008442    -1.02846108     2.13811045
H      0.98071190     1.90219090     0.01709627
H     -0.56928616     1.86060716    -0.83923020
H     -0.53477139     1.83501261     0.93276710
H      0.10248336    -0.96083215    -2.06118674
H      1.70018653    -0.93839909    -1.21632262
H      0.06655271    -3.00836992    -0.01152104
H      1.80612306    -0.95487386     1.07055582
H      0.29436856    -0.99391748     2.05833504
H     -1.81260906    -1.01271751    -0.87226560
      16
Molecule       8045 -1577.57449283   CC12CC(N1)C2C#N
C     -0.00812878     1.47539530     0.05253053
C      0.01500865    -0.02076168    -0.03051892
C      0.61015113    -0.95702360    -1.12653159
C      0.08893735    -1.85696793     0.02145967
N      0.64627819    -0.89449107     1.05143705
C     -1.20995077    -1.00113324     0.03542850
C     -2.03314788    -0.99257854     1.23201529
N     -2.74350012    -0.97692845     2.14384322
H      1.00944684     1.87937704     0.03289583
H     -0.55895316     1.90206603    -0.79158338
H     -0.48882095     1.79592203     0.98134974
H      0.11210282    -1.00463301    -2.10083097
H      1.69739836    -0.91632685    -1.23195216
H      0.15963802    -2.93733434     0.14091229
H      1.66631551    -0.85715712     0.95660135
H     -1.82662743    -1.05171173    -0.86370657
      16
Molecule       8046 -1594.94081738   CC12CC(O1)C2C#C
C      0.00358244     1.46591522     0.07603780
C     -0.00631428    -0.02165028    -0.06326996
C      0.61687450    -0.94966553    -1.14074554
C      0.10836559    -1.81250449     0.03317223
O      0.68749939    -0.83473096     0.97228949
C     -1.22709755    -1.00955627     0.03518479
C     -2.03337249    -0.98667142     1.23363231
C     -2.74111287    -0.95601585     2.20517800
H      1.03170989     1.83868586     0.10578216
H     -0.51125185     1.93001027    -0.77091637
H     -0.50488443     1.76103214     0.99845650
H      0.11796371    -1.03272096    -2.10995732
H      1.70218655    -0.88588944    -1.21890667
H      0.26133223    -2.86958602     0.24660299
H     -1.83427660    -1.09740876    -0.87130088
H     -3.35136245    -0.93545050     3.07383788
      15
Molecule       8047 -1512.55070663   CC12CC(O1)C2C#N
C     -0.00320862     1.46845406     0.07411543
C     -0.01268352    -0.01865137    -0.06244880
C      0.62350415    -0.95271913    -1.12829703
C      0.09405335    -1.81305319     0.03792142
O      0.65409179    -0.83580792     0.98689755
C     -1.23510954    -1.00451442     0.01275029
C     -2.03849595    -0.97634997     1.22097838
N     -2.71292609    -0.94297793     2.15904321
H      1.02630548     1.83671040     0.10265662
H     -0.51585271     1.93075334    -0.77483368
H     -0.50958278     1.76887764     0.99578590
H      0.14136258    -1.03541017    -2.10558318
H      1.70988383    -0.89268116    -1.18711314
H      0.23168577    -2.87049233     0.25609268
H     -1.85645298    -1.09212014    -0.88197455
      17
Molecule       8048 -1652.66729596   CC12CN(C1)C2C#C
C     -0.01877809     1.50906275     0.03418852
C      0.04005743     0.00374599     0.02604202
C      0.51997022    -0.96949172    -1.07523852
N      0.08148201    -1.94991457     0.02629698
C      0.78453820    -0.96349923     0.97905733
C     -1.14725254    -1.00558225     0.16383202
C     -1.92027858    -1.07952096     1.38470147
C     -2.59414545    -1.11337255     2.38064365
H      0.98365878     1.94133164    -0.05450985
H     -0.62295758     1.88449506    -0.79879797
H     -0.46434685     1.87321610     0.96584091
H     -0.06962535    -1.04767331    -1.99384341
H      1.59159469    -1.01465435    -1.28461493
H      1.87481768    -1.00528100     0.90918616
H      0.44529503    -1.03639101     2.01374046
H     -1.80510893    -1.08224727    -0.70842775
H     -3.18513382    -1.15471053     3.26214667
      16
Molecule       8049 -1569.47585562   CC12CN(C1)C2C#N
C     -0.02514965     1.51060456     0.03507824
C      0.03416895     0.00616962     0.02823986
C      0.53081497    -0.96963275    -1.06618383
N      0.06612076    -1.94970195     0.02744128
C      0.75635417    -0.96649922     0.99508411
C     -1.15293027    -1.00471591     0.13438329
C     -1.93692852    -1.07893104     1.35876289
N     -2.57896148    -1.10558194     2.32002925
H      0.97939632     1.93756656    -0.05142805
H     -0.62489020     1.88498204    -0.80109572
H     -0.47116521     1.87832945     0.96479017
H     -0.03987416    -1.04548191    -1.99620654
H      1.60585763    -1.01939068    -1.25190458
H      1.84663315    -1.01354844     0.94469940
H      0.40149042    -1.04011130     2.02513636
H     -1.81688278    -1.07920855    -0.73159365
      15
Molecule       8050 -1449.20864581   NC12CN(C1)C2C#N
N     -0.11637780     1.40666546    -0.17509992
C      0.01835421    -0.00267794    -0.04467602
C      0.48183120    -1.00402937    -1.12149610
N      0.06713698    -1.94431251     0.02705999
C      0.79242670    -0.94237477     0.93968562
C     -1.15626908    -1.00697121     0.14432182
C     -1.88933114    -1.03710089     1.40154615
N     -2.48956468    -1.02712061     2.38977732
H     -0.45710216     1.82470476     0.68583591
H      0.77370863     1.84188450    -0.39701917
H     -0.12595618    -1.11309931    -2.02324534
H      1.54954691    -1.05562689    -1.34480728
H      1.87970516    -0.99158161     0.84640399
H      0.47481720    -0.98774329     1.98322806
H     -1.84980440    -1.11141244    -0.69388283
      16
Molecule       8051 -1603.05576983   OC12CC(C1)C2C#C
O     -0.07420602     1.33662955     0.04279143
C      0.04845636    -0.03559150     0.02057949
C      0.61773141    -0.94962285    -1.11082846
C      0.08008703    -1.90113606    -0.00785459
C      0.75028164    -0.97802468     1.04932942
C     -1.19325288    -0.98270399     0.06405603
C     -2.04241550    -1.01453832     1.23625101
C     -2.77220111    -1.04702419     2.19190549
H      0.80679739     1.72376855     0.08771854
H      0.08502815    -0.94288592    -2.06522568
H      1.70195530    -0.93707459    -1.24767633
H      0.07804214    -2.98768258    -0.02120732
H      1.84374991    -0.96686805     1.05149679
H      0.33617502    -1.00011658     2.05796583
H     -1.78993730    -0.97250055    -0.85353048
H     -3.41364647    -1.06928467     3.03772903
      15
Molecule       8052 -1521.05722499   OC12CC(C1)C2C#N
O     -0.08885933     1.33319577     0.03773964
C      0.04358597    -0.03426980     0.01914004
C      0.62687162    -0.95403714    -1.10271842
C      0.06956983    -1.90323886    -0.00639633
C      0.72445300    -0.97925636     1.06050322
C     -1.19745532    -0.98006038     0.03708349
C     -2.04998460    -1.00843567     1.21425889
N     -2.73927594    -1.03924271     2.14214976
H      0.78175874     1.73076871     0.14778992
H      0.11041129    -0.94720585    -2.06552966
H      1.71270017    -0.94591243    -1.22061896
H      0.05790955    -2.98911985    -0.01775743
H      1.81702155    -0.97183391     1.07862510
H      0.29873843    -0.99910989     2.06501310
H     -1.80287944    -0.96916964    -0.87259291
      15
Molecule       8053 -1468.62629882   OC12CN(C1)C2C#C
O     -0.07028208     1.37318867     0.05413564
C      0.05450820    -0.00084539     0.03536030
C      0.52953860    -0.95810389    -1.08550395
N      0.07905406    -1.92188127     0.02195064
C      0.79879673    -0.96678963     0.99108695
C     -1.14615211    -0.96856997     0.16842360
C     -1.91424734    -1.05362691     1.39041310
C     -2.58731835    -1.11392462     2.38482800
H      0.80852923     1.76725300     0.02198002
H     -0.06641458    -1.02709336    -1.99901031
H      1.60048969    -1.01963280    -1.29171733
H      1.88744438    -1.02626134     0.91542356
H      0.45329329    -1.04571762     2.02208466
H     -1.79999547    -1.02925581    -0.70647669
H     -3.17746308    -1.16790153     3.26628903
      14
Molecule       8054 -1385.01630966   OC12CN(C1)C2C#N
O     -0.08724443     1.36814930     0.05356570
C      0.04853370     0.00009004     0.03515986
C      0.54158971    -0.96018993    -1.07901394
N      0.06529858    -1.92361325     0.02080962
C      0.77087397    -0.97079832     1.00503339
C     -1.15063258    -0.97096129     0.13620251
C     -1.92849020    -1.05645243     1.36284936
N     -2.56539690    -1.11122263     2.32574622
H      0.78592636     1.77457038     0.08868301
H     -0.03620845    -1.02723527    -2.00370055
H      1.61568243    -1.02660572    -1.26220917
H      1.85961469    -1.03446613     0.94864021
H      0.41002918    -1.05068696     2.03142257
H     -1.81087364    -1.02920363    -0.73220674
      18
Molecule       8055 -1761.32244305   CC12CC(C1)C2C=O
C      0.48050166     1.23086446     0.37325352
C      0.19090079    -0.22640993     0.13258310
C      0.62547087    -1.09652198    -1.08691095
C     -0.20299085    -2.05022752    -0.17980867
C      0.57194112    -1.44605861     1.02815556
C     -1.23922392    -0.90106548    -0.04775228
C     -2.23208465    -0.85575343     1.07525684
O     -2.32434353    -1.65487582     1.97597779
H      1.56148765     1.40410885     0.41606862
H      0.07298323     1.85486982    -0.42964695
H      0.05055143     1.57303360     1.32062629
H      0.19717593    -0.83372766    -2.05893692
H      1.69550279    -1.30935567    -1.16319799
H     -0.43133499    -3.10029023    -0.35712761
H      1.64026553    -1.67628710     1.07379495
H      0.10090939    -1.52410662     2.00670818
H     -1.73833608    -0.59154284    -0.97546108
H     -2.92983639     0.01397783     1.02191845
      17
Molecule       8056 -1645.21750355   CC12CC(C1)N2C=O
C     -0.07116082     1.46555570     0.03848650
C      0.00958227    -0.03170961     0.07913803
C      0.32971581    -1.04565459    -1.06963917
C     -0.04962508    -1.88728201     0.18389871
C      0.85032895    -0.94286915     1.02616682
N     -1.17010224    -0.92253659     0.45731746
C     -2.40354360    -0.96496775    -0.13794271
O     -2.99087400    -1.97706679    -0.45651375
H      0.91350609     1.88423773    -0.19203134
H     -0.77077247     1.80889131    -0.72994520
H     -0.39522972     1.86299543     1.00515770
H     -0.37722765    -1.07718478    -1.90072211
H      1.36850444    -1.09554600    -1.40772789
H     -0.19193705    -2.96128007     0.27030238
H      1.92247551    -0.98624433     0.82839997
H      0.61376642    -0.87364667     2.08856853
H     -2.86094378     0.04384787    -0.20983380
      16
Molecule       8057 -1569.99731599   CC12CC(O1)C2C=O
C     -0.02060519     1.46167881     0.07362012
C     -0.02724626    -0.02820686    -0.05798301
C      0.64507939    -0.94290122    -1.11637441
C      0.09839227    -1.81563873     0.03050984
O      0.63606176    -0.84071448     1.00284685
C     -1.24303055    -1.02542746    -0.00876628
C     -2.09304299    -1.02785545     1.22725561
O     -3.30010257    -1.06543926     1.19922341
H      1.00773418     1.83519044     0.08337557
H     -0.54781027     1.91649890    -0.77051579
H     -0.51366955     1.77380032     0.99875030
H      0.17654451    -1.02362624    -2.10003320
H      1.73265063    -0.86933844    -1.15865910
H      0.25502801    -2.87299146     0.24074463
H     -1.85401126    -1.10920260    -0.91050451
H     -1.53246532    -0.99083440     2.18189423
      17
Molecule       8058 -1624.72931938   CC12CN(C1)C2C=O
C     -0.03303834     1.49226986     0.10350331
C      0.03413763    -0.01263906     0.04746795
C      0.54516364    -0.93641398    -1.08085380
N      0.08223822    -1.96302578    -0.02938988
C      0.76478741    -1.01181257     0.97812566
C     -1.14580241    -1.05506879     0.10776618
C     -2.02427418    -1.16512492     1.32206866
O     -1.79718971    -1.80429489     2.31878137
H      0.96779117     1.92522008    -0.00081800
H     -0.65712703     1.89089967    -0.70351932
H     -0.44850911     1.83628343     1.05648213
H     -0.01954080    -0.97753942    -2.01703067
H      1.62307418    -0.96766703    -1.26139158
H      1.85599576    -1.03933951     0.91431166
H      0.41822127    -1.14085119     2.00150721
H     -1.78777956    -1.06846917    -0.78301740
H     -2.96388389    -0.57026081     1.22802324
      16
Molecule       8059 -1576.37469472   OC12CC(C1)C2C=O
O      0.44787945     1.08030274     0.38136956
C      0.22144628    -0.25797815     0.13695839
C      0.62357552    -1.11279372    -1.10642355
C     -0.24216476    -2.03441539    -0.19837538
C      0.56575725    -1.49543240     1.02141688
C     -1.22573557    -0.83834755    -0.03901737
C     -2.20234955    -0.76381064     1.09987010
O     -2.34194380    -1.59440542     1.96466743
H      1.39307339     1.21319657     0.51361134
H      0.19679736    -0.81523425    -2.06755979
H      1.68086034    -1.37858711    -1.19143270
H     -0.51776505    -3.06758166    -0.38786808
H      1.62209146    -1.77738161     1.05259697
H      0.09237112    -1.57027758     1.99833380
H     -1.71428458    -0.49057207    -0.95755715
H     -2.83271927     0.15510346     1.08980757
      15
Molecule       8060 -1441.27190604   OC12CN(C1)C2C=O
O     -0.08370837     1.35746975     0.12457999
C      0.06023612    -0.01385526     0.05501228
C      0.55111482    -0.92731952    -1.09448972
N      0.08168393    -1.93044807    -0.02614666
C      0.79789553    -1.01090611     0.98391824
C     -1.13454404    -1.00493853     0.12973905
C     -1.99252359    -1.09809293     1.36247400
O     -1.76732059    -1.76566471     2.34014524
H      0.78944612     1.76534255     0.10204650
H     -0.03123655    -0.96031971    -2.01845781
H      1.62584068    -0.98327984    -1.28452837
H      1.88652914    -1.06071796     0.90074314
H      0.45764104    -1.14194082     2.00829279
H     -1.78510259    -1.00549397    -0.75312782
H     -2.90794369    -0.46613745     1.29687416
      20
Molecule       8061 -1879.48059354   CC12CC(C1)C2CO
C      0.18928201     1.36391643     0.17490130
C      0.11141111    -0.13678233     0.08778968
C      0.60925006    -1.05362093    -1.07543598
C     -0.00160887    -2.02041236    -0.02171919
C      0.75229695    -1.18668571     1.05280321
C     -1.18954506    -1.01618552     0.08005593
C     -2.14906128    -1.01876416     1.25321189
O     -2.82566607     0.23631810     1.24003900
H      1.23030343     1.70627125     0.18204867
H     -0.31399328     1.83001899    -0.67916574
H     -0.30152018     1.72636418     1.08309293
H      0.08040167    -0.96531173    -2.02934987
H      1.69193850    -1.11238845    -1.22005071
H     -0.06405642    -3.10763463    -0.08915475
H      1.84435766    -1.25041663     1.03061701
H      0.38978681    -1.22350155     2.08168123
H     -1.77149598    -0.91592544    -0.84399758
H     -2.86162381    -1.85132822     1.13259988
H     -1.63261150    -1.17331810     2.21054868
H     -3.47354408     0.23521326     1.95071893
      18
Molecule       8062 -1688.96118863   CC12CC(O1)C2CO
C      0.05734381     1.45339535     0.08157665
C     -0.03911615    -0.03454937    -0.05206058
C      0.57448985    -0.97732215    -1.12283922
C      0.01048750    -1.82816609     0.03286601
O      0.61615100    -0.88067100     0.99316516
C     -1.28760354    -0.97255565     0.02253326
C     -2.16261733    -0.94123568     1.26178898
O     -3.00929458    -2.08349314     1.34570465
H      1.10498064     1.76891555     0.08508101
H     -0.44867910     1.94107896    -0.75759764
H     -0.40962863     1.79241579     1.01120302
H      0.08641775    -1.03526170    -2.09917112
H      1.66328658    -0.95182961    -1.18524259
H      0.14416155    -2.89235146     0.23193308
H     -1.88794801    -1.03982515    -0.89060761
H     -1.53501732    -0.83138391     2.15437906
H     -2.83921154    -0.08052229     1.21597840
H     -2.44965366    -2.84606170     1.52211460
      19
Molecule       8063 -1746.43164335   CC12CN(C1)C2CO
C      0.52198794     1.17519869     0.26116770
C      0.19784846    -0.29350739     0.14616346
C      0.37342360    -1.24376336    -1.06808417
N     -0.21345066    -2.19510299    -0.01247730
C      0.76891157    -1.49414521     0.94211040
C     -1.17518653    -1.01693506     0.28587068
C     -1.99388717    -1.15740110     1.55699163
O     -2.79262798    -2.32695791     1.47583478
H      1.58636174     1.35723486     0.07708824
H     -0.04979210     1.76163693    -0.46617007
H      0.28524483     1.55624560     1.26043381
H     -0.27562399    -1.09908682    -1.93659477
H      1.39122304    -1.50815673    -1.36893497
H      1.81112187    -1.77124750     0.75903906
H      0.52866921    -1.59804024     2.00060361
H     -1.86622355    -0.86882885    -0.55253027
H     -1.37325402    -1.16190198     2.46431217
H     -2.68154696    -0.30837510     1.64518883
H     -2.21627448    -3.02066373     1.13063801
      22
Molecule       8064 -2068.75250962   CCC1C2CC1(C)C2
C     -0.03114441     1.59762671     0.01359136
C     -0.19570278     0.07530648    -0.08298313
C      0.62020675    -0.52447323    -1.22178926
C      2.16637825    -0.73727392    -1.12743873
C      1.90347322    -1.96569105    -0.21223575
C      0.85066462    -2.07208091    -1.36282163
C     -0.19741867    -3.13772698    -1.55152106
C      2.02040439    -1.70951320    -2.33128300
H      1.00822520     1.87076079     0.22490908
H     -0.31569151     2.08683230    -0.92474560
H     -0.65475458     2.01630126     0.80971922
H      0.06378548    -0.37726736     0.87967089
H     -1.25490856    -0.16212528    -0.25176117
H      0.31295509    -0.05511268    -2.16671688
H      2.93266083     0.02809327    -0.99620363
H      2.68136248    -2.73540988    -0.20394759
H      1.53577613    -1.78282364     0.79895660
H     -0.90089485    -3.15518625    -0.71143886
H     -0.77448285    -2.96603466    -2.46723290
H      0.25850445    -4.13142686    -1.62481134
H      1.74147185    -1.26760353    -3.29299236
H      2.80507638    -2.46285469    -2.44809340
      20
Molecule       8065 -1876.68566636   CCC1C2CC1(C)O2
C     -0.02109940     1.63199202     0.02400689
C     -0.21091763     0.11083269    -0.04245833
C      0.57301565    -0.52010670    -1.18452751
C      2.10343155    -0.79421796    -1.14131956
C      1.89170135    -1.98071081    -0.17705905
C      0.83375112    -2.05637687    -1.31420491
C     -0.11267356    -3.15982941    -1.67163891
O      1.92618700    -1.72834881    -2.27490032
H      1.02627612     1.89327284     0.20933641
H     -0.31810034     2.10862666    -0.91643525
H     -0.62162629     2.07209083     0.82591325
H      0.06369762    -0.33237249     0.92056673
H     -1.27583217    -0.11472045    -0.18703257
H      0.28253664    -0.09370844    -2.15061959
H      2.93746725    -0.09449433    -1.20110060
H      2.66424849    -2.74948605    -0.22743991
H      1.55952685    -1.78740618     0.84492354
H     -0.86586726    -3.28289622    -0.88668696
H     -0.62594621    -2.93493388    -2.61163432
H      0.42411600    -4.10642747    -1.78663528
      20
Molecule       8066 -1884.18314950   CCC1C2CC1(O)C2
C     -0.06813814     1.56845321    -0.00347741
C     -0.19224288     0.04134831    -0.07596002
C      0.62354477    -0.55146433    -1.21714879
C      2.17655418    -0.75629803    -1.13593079
C      1.93679313    -1.97475606    -0.19873691
C      0.87897245    -2.07766047    -1.34519216
O     -0.14552402    -2.99494636    -1.49424490
C      2.03370096    -1.73277280    -2.33855992
H      0.96561543     1.87438710     0.19053356
H     -0.37874637     2.03619984    -0.94449103
H     -0.69329900     1.98053595     0.79472693
H      0.09090453    -0.39177155     0.88862507
H     -1.24362554    -0.23222038    -0.23134940
H      0.30755903    -0.09575466    -2.16446337
H      2.93665755     0.01248696    -1.01856400
H      2.72222995    -2.73676616    -0.19462603
H      1.57602223    -1.78012416     0.81144412
H      0.23742915    -3.87749491    -1.54173293
H      1.74117391    -1.29651496    -3.29735113
H      2.82534172    -2.47915986    -2.45260043
      19
Molecule       8067 -1751.77049391   CCC1N2CC1(O)C2
C      0.02019286     1.51971870    -0.00469307
C     -0.23128822     0.00899574    -0.09184140
C      0.54027588    -0.62681208    -1.23455943
N      2.09339714    -0.66562871    -1.16624895
C      1.92962444    -1.88110375    -0.24112966
C      0.86521288    -2.12905856    -1.34066554
O     -0.08939931    -3.12499621    -1.46177468
C      1.98532925    -1.67846105    -2.31473344
H      1.07932299     1.72678534     0.17319023
H     -0.26282739     2.02185678    -0.93637117
H     -0.55998763     1.96937241     0.80654518
H     -0.00125491    -0.45959967     0.86943994
H     -1.29660379    -0.18273752    -0.27280636
H      0.22205798    -0.16901164    -2.17918180
H      2.81183071    -2.52746580    -0.22907713
H      1.61051543    -1.64085465     0.77238360
H      0.35514296    -3.97901299    -1.50130788
H      1.69354483    -1.23214572    -3.26877793
H      2.87233575    -2.30999598    -2.41408377
      20
Molecule       8068 -1879.55275713   COC1C2CC1(C)C2
C      0.01581741     1.32919724    -0.28468458
O     -0.06835651     0.09093769     0.38539885
C     -1.29738867    -0.55356608     0.20636608
C     -1.56463033    -1.40079627    -1.07870093
C     -0.50038225    -2.40297260    -0.54745565
C     -1.36055496    -2.02154468     0.70510869
C     -1.19072094    -2.50201406     2.12120828
C     -2.60918198    -2.16543738    -0.22067530
H      0.98514278     1.76877055    -0.03742117
H     -0.05346440     1.21200511    -1.37621208
H     -0.77939218     2.01935142     0.03823212
H     -2.12556305     0.10133408     0.52091471
H     -1.69201387    -1.04608266    -2.10176765
H     -0.59296282    -3.43583048    -0.89564833
H      0.53576949    -2.06495905    -0.54457108
H     -0.21613281    -2.19868538     2.51756640
H     -1.96467600    -2.08494194     2.77527371
H     -1.25491195    -3.59399579     2.17851653
H     -3.51135029    -1.62021010     0.07562715
H     -2.84583230    -3.18041210    -0.54843088
      18
Molecule       8069 -1686.67579915   COC1C2CC1(C)O2
C      0.21133572     1.39861254     0.17660996
O     -0.30664126     0.13781639    -0.19817291
C      0.43273534    -0.48788570    -1.19927783
C      1.66924755    -1.38410094    -0.87169472
C      0.73809748    -2.39967851    -0.17894174
C      0.07954140    -1.96319282    -1.51868437
C     -1.10498036    -2.52278567    -2.23922257
O      1.42062584    -2.05608355    -2.16298627
H      1.21480268     1.31407347     0.61854314
H      0.26859327     2.08198212    -0.68385302
H     -0.46859495     1.82051569     0.92002712
H      0.57299833     0.14379772    -2.08633380
H      2.69954138    -1.11270284    -0.64313000
H      1.10727563    -3.42629130    -0.16349296
H      0.24625196    -2.09497963     0.74570770
H     -2.01529558    -2.32729800    -1.66414222
H     -1.20966367    -2.05699604    -3.22386117
H     -1.00244762    -3.60371967    -2.37304832
      18
Molecule       8070 -1694.89993825   COC1C2CC1(O)C2
C      0.12923936     1.29063073     0.16132207
O     -0.32387873     0.02292519    -0.26319123
C      0.48064188    -0.55663900    -1.25011305
C      1.75892598    -1.36773490    -0.85828899
C      0.82216714    -2.42582739    -0.20722232
C      0.16147116    -2.03903555    -1.57628461
O     -0.97913360    -2.54906985    -2.16083034
C      1.56776644    -2.12020912    -2.20917097
H      1.11511837     1.23321774     0.64509355
H      0.19816240     1.99696998    -0.68024344
H     -0.59729051     1.67161306     0.88298852
H      0.59370896     0.11860624    -2.11150742
H      2.69333536    -0.98243716    -0.45839246
H      1.21660562    -3.44238384    -0.13769949
H      0.29448728    -2.12180932     0.69642635
H     -1.73305824    -2.27074102    -1.62852763
H      1.72991099    -1.54931540    -3.12783068
H      2.01149280    -3.11583692    -2.26521524
      18
Molecule       8071 -1696.42604128   OCC1C2CC1(O)C2
O      0.31210424     0.56353566     0.94987573
C     -0.14101938     0.39859931    -0.38759331
C     -1.48319961    -0.31479644    -0.40276389
C     -2.05848709    -1.09575171    -1.63246663
C     -0.98979093    -2.20354056    -1.39818630
C     -1.54648437    -1.81044490     0.00557699
O     -1.11424165    -2.23375303     1.25577096
C     -2.97269123    -1.85632654    -0.62305330
H      0.25247798    -0.30020668     1.37561278
H     -0.24442894     1.40792418    -0.80135326
H      0.61181790    -0.11976759    -0.99887504
H     -2.22418290     0.30269697     0.11655235
H     -2.36347942    -0.68024299    -2.58958148
H     -1.25231607    -3.20272689    -1.75780522
H      0.05014649    -1.96697319    -1.62276554
H     -1.12442166    -3.19660438     1.28604858
H     -3.74758533    -1.27079227    -0.12252835
H     -3.34053218    -2.83356455    -0.94811560
      17
Molecule       8072 -1563.06333636   OCC1N2CC1(O)C2
O     -0.01102559     1.38455141    -0.17654035
C      0.11109710     0.01814459     0.18527823
C     -1.25458334    -0.64169776     0.15392940
N     -1.95716948    -0.68226614    -1.23151686
C     -1.10096960    -1.92219408    -1.53170443
C     -1.53567459    -2.14123550    -0.05875875
O     -1.19323647    -3.13083440     0.84356681
C     -2.92769877    -1.66240932    -0.55806243
H     -0.55171936     1.40722597    -0.97544174
H      0.84792473    -0.49794274    -0.44537935
H      0.49715665    -0.00471478     1.21004275
H     -1.89753278    -0.14736417     0.88981373
H     -1.54383622    -2.56693329    -2.29562692
H     -0.05659094    -1.71206765    -1.75833144
H     -1.48148107    -3.98295453     0.49784120
H     -3.60095157    -1.18966478     0.16077544
H     -3.46693290    -2.29044344    -1.27223416
      20
Molecule       8073 -1968.79966385   CC12CC(C1)C=CC2
C     -0.06317465     1.54190640     0.02496986
C      0.02580600     0.02631393     0.01421515
C      1.09863975    -0.65649275    -0.89225916
C      1.14621529    -1.78636205     0.18115751
C      0.72579752    -0.69328703     1.21049207
C     -0.03533229    -2.70498620    -0.04441732
C     -1.22871852    -2.14651356    -0.24624786
C     -1.34500403    -0.63943331    -0.24049726
H      0.91804833     1.99348820     0.20679614
H     -0.43636249     1.92497585    -0.93264928
H     -0.74497251     1.89449319     0.80847510
H      0.81714723    -0.93794779    -1.91060677
H      2.02293956    -0.07076430    -0.91031330
H      2.08416813    -2.32059621     0.33811885
H      1.58403894    -0.11407787     1.56499492
H      0.11313423    -1.00742317     2.05987352
H      0.10661554    -3.78129260    -0.03807851
H     -2.12473835    -2.73682119    -0.41545030
H     -2.06336232    -0.31581450     0.52770398
H     -1.75748307    -0.28562966    -1.19735929
      17
Molecule       8074 -1674.55796379   CC12CC(C1)N=CO2
C     -0.11298796     1.52474744     0.00206401
C      0.06532193     0.02952934     0.01552402
C      1.09236651    -0.69717633    -0.89544396
C      1.03042313    -1.83678493     0.16551563
C      0.71497566    -0.72320810     1.20888507
N     -0.17959703    -2.63430387    -0.06135790
C     -1.21027227    -1.91787053    -0.23736449
O     -1.24229242    -0.56321721    -0.22632318
H      0.84621157     2.01871357     0.17992429
H     -0.50409833     1.85769552    -0.96436425
H     -0.81652983     1.83615647     0.78043428
H      0.79127792    -0.93682631    -1.91736480
H      2.05258815    -0.17676476    -0.88838257
H      1.89298173    -2.48538197     0.31218421
H      1.61557982    -0.20690942     1.54837361
H      0.07860494    -0.98598232     2.05646454
H     -2.19512491    -2.34055556    -0.41917077
      18
Molecule       8075 -1781.94052167   CC12CC(O1)C=CC2
C     -0.00428792     1.54001481     0.06091123
C      0.00591703     0.03438587    -0.04756970
C      0.73134082    -0.65163022    -1.23474396
C      1.12604651    -1.65461828    -0.12719292
O      0.97266786    -0.58875577     0.86036995
C      0.00464526    -2.65402996     0.06879172
C     -1.20967928    -2.13342875     0.24050267
C     -1.36422478    -0.62718177     0.21575546
H      0.99968758     1.94264303    -0.09798507
H     -0.67977762     1.97520968    -0.68371796
H     -0.34762637     1.85108919     1.05358795
H      0.14587564    -1.01710945    -2.08038778
H      1.57837157    -0.05130792    -1.57377718
H      2.12850435    -2.08639130    -0.11543356
H      0.20180527    -3.72057709     0.06190407
H     -2.09112704    -2.74570513     0.40721366
H     -1.76452366    -0.26826083     1.17405904
H     -2.08790946    -0.32334344    -0.55336471
      18
Molecule       8076 -1784.54531348   OC12CC(C1)C=CC2
O     -0.05373407     1.41843988    -0.04590608
C     -0.00115599     0.01618749     0.02517557
C      0.24014309    -0.67710267     1.40137620
C     -0.70438850    -1.79660610     0.86044511
C     -1.38015727    -0.68113262     0.00025273
C      0.09701121    -2.69080397    -0.06136440
C      0.87887354    -2.11020822    -0.97186725
C      0.92269499    -0.60001406    -1.04211556
H      0.84802566     1.75425100    -0.09825588
H      1.25845236    -0.96149021     1.67929545
H     -0.22807600    -0.09548882     2.19959365
H     -1.32036064    -2.34457416     1.57274664
H     -2.10288410    -0.10036338     0.57879141
H     -1.80362532    -0.96419119    -0.96618881
H      0.02269205    -3.76969137     0.03220256
H      1.48335296    -2.68167313    -1.66978718
H      0.61589171    -0.24200038    -2.03467864
H      1.95310978    -0.23946000    -0.89191502
      20
Molecule       8077 -1968.66098425   CC12CC(C1)CC=C2
C     -0.04956834     1.54616222    -0.01223044
C      0.02639783     0.03085604    -0.00137108
C      1.08448315    -0.69816168    -0.89436077
C      1.08598285    -1.81441718     0.18903150
C      0.69973791    -0.70237688     1.20586509
C     -0.09792802    -2.77308990    -0.02977313
C     -1.36603538    -1.98309968    -0.26049632
C     -1.31050567    -0.65144252    -0.24765277
H      0.93399402     1.99200368     0.16872702
H     -0.41441196     1.91750708    -0.97735292
H     -0.73291768     1.91399796     0.76249582
H      0.79097041    -0.96090975    -1.91433429
H      2.03590034    -0.15738127    -0.90908576
H      2.01632533    -2.36176014     0.35836386
H      1.58376641    -0.16233569     1.55900010
H      0.06390330    -0.96887417     2.05452633
H      0.09998607    -3.43404058    -0.88593494
H     -0.21589029    -3.43749768     0.83837777
H     -2.29527169    -2.51914208    -0.43180486
H     -2.19140352    -0.03512654    -0.40779428
      17
Molecule       8078 -1673.47174490   CC12CC(C1)OC=N2
C     -0.07667229     1.52476748    -0.00635902
C      0.03253402     0.01794185     0.00380890
C      1.07615181    -0.71764296    -0.90040890
C      1.01971463    -1.83372494     0.16881825
C      0.69979034    -0.73069748     1.20469878
O     -0.15811967    -2.64014794    -0.04676697
C     -1.25782694    -1.87244430    -0.23863441
N     -1.28447024    -0.60535676    -0.23551891
H      0.89821827     1.99014611     0.17071941
H     -0.46143595     1.87292831    -0.97026669
H     -0.77216162     1.86214348     0.76878662
H      0.77921502    -0.96798937    -1.92096998
H      2.04850339    -0.22003481    -0.89292451
H      1.84478751    -2.52970909     0.31201352
H      1.61343364    -0.23512766     1.54056278
H      0.06817718    -0.99264927     2.05607178
H     -2.14600283    -2.47773850    -0.40115142
      18
Molecule       8079 -1781.95181684   CC12CC(CC=C1)O2
C     -0.06135569     1.53610997     0.01421862
C      0.06099781     0.03341767    -0.02541526
C      0.76797945    -0.68405975    -1.20755089
C     -0.37502946    -1.69658421    -0.98841822
C     -0.05343048    -2.70453036     0.12596777
C      0.45714445    -1.94623342     1.33343099
C      0.52357905    -0.61714063     1.27114808
O     -1.18996527    -0.63083059    -0.42507411
H      0.91054248     1.99188694     0.23272864
H     -0.42185942     1.91866709    -0.94403970
H     -0.76406190     1.84283273     0.79642541
H      0.64306179    -0.13969359    -2.14615035
H      1.80271571    -1.00574737    -1.07541528
H     -0.84592295    -2.15983726    -1.85962359
H     -0.95490974    -3.27559147     0.38451097
H      0.68892317    -3.43662388    -0.22066733
H      0.74657203    -2.50231186     2.22043431
H      0.88478828    -0.00137735     2.08894880
      18
Molecule       8080 -1783.47980240   OC12CC(C1)CC=C2
O     -0.01669527     1.42462922    -0.03008093
C      0.01597069     0.02299167     0.02584035
C      0.25214191    -0.71307286     1.38343129
C     -0.67916008    -1.81718963     0.79990356
C     -1.36056142    -0.68369847    -0.02645001
C      0.11774533    -2.75937843    -0.12177289
C      0.96330659    -1.95206003    -1.08103399
C      0.91480244    -0.62207275    -1.01653234
H      0.88826199     1.75047013     0.02710651
H      1.27769617    -0.98122673     1.65103087
H     -0.23048656    -0.17580006     2.20390031
H     -1.30358141    -2.37315242     1.50123896
H     -2.09609713    -0.14259054     0.57405026
H     -1.77183016    -0.92034490    -1.01039196
H      0.75215265    -3.42985691     0.47532022
H     -0.56515347    -3.41500039    -0.68063456
H      1.58087611    -2.47308536    -1.80696349
H      1.47246260     0.02644708    -1.68690814
      17
Molecule       8081 -1649.48017537   OC12CN(C1)CC=C2
O     -0.00517318     1.43800696    -0.04137427
C      0.01901896     0.03943891     0.02370397
C      0.22238091    -0.72356057     1.36509906
N     -0.71392002    -1.78115401     0.83461048
C     -1.33995461    -0.69067978    -0.00199723
C      0.04226009    -2.69749663    -0.04509780
C      0.92316447    -1.96511271    -1.04010563
C      0.90936892    -0.63349831    -1.00977584
H      0.90248156     1.76020708    -0.06888768
H      1.22715318    -1.06871240     1.62282178
H     -0.24142044    -0.21654991     2.21664065
H     -2.10808234    -0.17734845     0.58380224
H     -1.74040069    -1.00218492    -0.96952613
H      0.64251321    -3.36405317     0.58836544
H     -0.67573133    -3.34246061    -0.56897035
H      1.52297449    -2.53376677    -1.74555367
H      1.48134812    -0.00968071    -1.69113119
      22
Molecule       8082 -2100.76867024   CC12CC(C1)CCC2
C     -0.04153558     1.55014410     0.02210754
C      0.03175965     0.03339838    -0.01783322
C      1.13259552    -0.64815835    -0.89387163
C      1.14922925    -1.78172547     0.17424437
C      0.67108075    -0.71249352     1.19137553
C      0.01773787    -2.79287366    -0.07414803
C     -1.20000753    -2.09724003    -0.72601903
C     -1.33974356    -0.61519732    -0.30637611
H      0.92993723     1.98791352     0.27663706
H     -0.35062668     1.95872796    -0.94749663
H     -0.76786437     1.89221457     0.76954487
H      0.89877415    -0.90151955    -1.93215849
H      2.06090290    -0.06938382    -0.87319085
H      2.10044402    -2.28087914     0.37479614
H      1.50780436    -0.14638651     1.61294196
H      0.00969467    -1.03494111     2.00314089
H      0.36131727    -3.60728691    -0.72262480
H     -0.25918741    -3.25410377     0.88239577
H     -1.07436719    -2.13461194    -1.81315889
H     -2.12267374    -2.64725032    -0.51546633
H     -1.96363377    -0.51864549     0.59191505
H     -1.85821572    -0.06310158    -1.10031507
      20
Molecule       8083 -1911.53252220   CC12CC(C1)CCO2
C     -0.09657191     1.51774528     0.00319031
C      0.05918529     0.01449437     0.00100220
C      1.13338098    -0.67719491    -0.89458592
C      1.12677593    -1.80856052     0.17649268
C      0.71541973    -0.71989581     1.20687800
C     -0.08188849    -2.72877421    -0.05680548
C     -1.23732884    -1.89980347    -0.65605325
O     -1.24013633    -0.54266215    -0.22130654
H      0.85654772     2.00447636     0.22947864
H     -0.44790278     1.86960541    -0.97191779
H     -0.83084163     1.82159355     0.75603489
H      0.87899351    -0.91548618    -1.93064879
H      2.06742809    -0.10995011    -0.87723630
H      2.04752718    -2.36894658     0.35208486
H      1.57773429    -0.17307601     1.59896395
H      0.04909372    -1.00737396     2.02491794
H      0.16516690    -3.54209366    -0.74887534
H     -0.37537995    -3.19030925     0.89322456
H     -1.17122611    -1.92843392    -1.75337367
H     -2.21357852    -2.31193902    -0.38417941
      20
Molecule       8084 -1910.28879843   CC12CC(C1)COC2
C     -0.06146815     1.54164735     0.01023036
C      0.04211280     0.02783653    -0.00572934
C      1.09443273    -0.68474083    -0.91142244
C      1.09292135    -1.80160800     0.17039410
C      0.70291636    -0.70777091     1.19645084
C     -0.11740693    -2.71122063    -0.06726879
O     -1.19229602    -2.00055492    -0.66770509
C     -1.31966111    -0.64393472    -0.26600633
H      0.90479634     1.99686609     0.25152468
H     -0.38307675     1.93034897    -0.96300257
H     -0.78566998     1.88381122     0.75961732
H      0.79866724    -0.95269975    -1.92880890
H      2.04072488    -0.13711354    -0.92927619
H      1.99958948    -2.38607826     0.34317935
H      1.57387787    -0.16412738     1.57493162
H      0.06180842    -0.99642062     2.03691956
H      0.12646469    -3.52010712    -0.76536483
H     -0.43308621    -3.17130796     0.88455148
H     -1.94916116    -0.55750311     0.63663258
H     -1.84615019    -0.14384383    -1.08780520
      20
Molecule       8085 -1909.67572168   CC12CC(C1)OCC2
C     -0.09522415     1.53756577     0.15855855
C      0.03146969     0.03796087    -0.03535515
C      1.21949804    -0.52409150    -0.87809721
C      1.11685450    -1.78227734     0.01954957
C      0.56640175    -0.85143130     1.13483303
O      0.13172077    -2.66924552    -0.49334290
C     -1.19152026    -2.14796309    -0.41389529
C     -1.25473629    -0.61474317    -0.58644865
H      0.84853274     1.97043425     0.50801597
H     -0.36459432     2.03718364    -0.77966216
H     -0.87007034     1.77962017     0.89563348
H      1.07119064    -0.67169428    -1.95136778
H      2.14344750     0.03473720    -0.69974200
H      2.00757744    -2.38397040     0.20947687
H      1.38642833    -0.35915405     1.66505139
H     -0.13709509    -1.25966569     1.86496962
H     -1.77428975    -2.66335514    -1.18297405
H     -1.62948983    -2.41911621     0.55762450
H     -2.13863005    -0.23833341    -0.05672705
H     -1.37099965    -0.33810354    -1.64134333
      18
Molecule       8086 -1723.25709115   CC12CC(C1)OCO2
C     -0.11479572     1.51575747    -0.00480226
C      0.08898912     0.02432151    -0.10476586
C      1.31160702    -0.58854611    -0.85424385
C      1.07609532    -1.81856380     0.06223362
C      0.52432781    -0.83049243     1.12689125
O      0.02734734    -2.60738883    -0.50281240
C     -1.20955267    -1.92903091    -0.45544059
O     -1.09259766    -0.54424489    -0.69820746
H      0.78628927     1.99998141     0.38274635
H     -0.33888450     1.93468990    -0.99065744
H     -0.95225916     1.74758367     0.66055546
H      1.20069973    -0.74679119    -1.92820285
H      2.24576939    -0.06723926    -0.62711557
H      1.89416949    -2.49723645     0.30611446
H      1.34202140    -0.34292078     1.66191993
H     -0.22557169    -1.16826307     1.84460381
H     -1.84534276    -2.34813465    -1.23999167
H     -1.68622378    -2.09618137     0.52390367
      20
Molecule       8087 -1917.92496116   CC12CC(CCC1)O2
C     -0.08624276     1.54081742     0.01275794
C      0.07739089     0.03913218    -0.02632895
C      0.71562586    -0.63498841    -1.26725628
C     -0.40144716    -1.66934219    -1.02371384
C     -0.00935441    -2.72824499     0.00732178
C      0.90729668    -2.08742697     1.07750703
C      0.60038359    -0.58227450     1.27872361
O     -1.17969451    -0.65246982    -0.33124942
H      0.88584823     2.03169490     0.12941407
H     -0.55085981     1.89877480    -0.91021839
H     -0.72115132     1.83899556     0.85411365
H      0.53972094    -0.05094802    -2.17257430
H      1.75881515    -0.95515795    -1.22222916
H     -0.93739713    -2.07965673    -1.88423918
H     -0.93498680    -3.10770926     0.45374207
H      0.49464376    -3.57741418    -0.46926632
H      0.83317697    -2.62570251     2.02702789
H      1.94904576    -2.19232219     0.75577966
H      1.49616682    -0.05823401     1.63282608
H     -0.18048840    -0.43875045     2.03396548
      18
Molecule       8088 -1725.90267107   CC12CC(COC1)O2
C     -0.06699328     1.53666182     0.02635429
C      0.06480517     0.03473539    -0.02919622
C      0.73954492    -0.67473156    -1.22849061
C     -0.39067988    -1.69029609    -0.97593330
C      0.00152121    -2.65150215     0.13981821
O      0.85056347    -1.99220777     1.07455125
C      0.54469724    -0.61499259     1.27324392
O     -1.19513482    -0.64145500    -0.36401296
H      0.91333473     2.00622739     0.15784291
H     -0.51317490     1.90984507    -0.89931317
H     -0.70770968     1.84079107     0.86109145
H      0.59678258    -0.12093991    -2.15756626
H      1.77273656    -1.00786373    -1.12005927
H     -0.89766208    -2.17841653    -1.81249836
H     -0.91496075    -3.02049492     0.62520751
H      0.57035028    -3.50810977    -0.23898342
H      1.46630781    -0.15178066     1.64293498
H     -0.24456295    -0.48897757     2.03058245
      19
Molecule       8089 -1777.53477769   CC12CN(C1)CCO2
C     -0.11247360     1.53203089    -0.00228185
C      0.05647184     0.03144669    -0.00459595
C      1.14527470    -0.68116932    -0.84977583
N      1.18190295    -1.77221673     0.19502503
C      0.70720148    -0.72630198     1.17660871
C      0.03966257    -2.67340934    -0.05458163
C     -1.18318492    -1.92081464    -0.64304218
O     -1.22752275    -0.54957287    -0.24941593
H      0.83410304     2.02643096     0.23535480
H     -0.45629438     1.88243144    -0.98031155
H     -0.85760404     1.82836238     0.74254013
H      0.91037062    -0.99642474    -1.86945100
H      2.09500694    -0.13896408    -0.84920198
H      1.56772720    -0.21197154     1.61643707
H      0.03984826    -1.08777229     1.96367234
H      0.34748435    -3.46173204    -0.75141191
H     -0.20896833    -3.15777584     0.89536146
H     -1.16025368    -1.97983510    -1.74052515
H     -2.12486343    -2.37383902    -0.31787050
      20
Molecule       8090 -1916.68311992   OC12CC(C1)CCC2
O     -0.07103914     1.42436843    -0.03145006
C      0.02013466     0.02326604     0.04440053
C      0.22398019    -0.66870602     1.43048896
C     -0.69747485    -1.79360756     0.86795723
C     -1.33732985    -0.70349823    -0.03631587
C      0.09671250    -2.77977555    -0.00600170
C      1.27647297    -2.06270089    -0.70428654
C      0.98011353    -0.57201930    -0.99898986
H      0.82165848     1.78538122    -0.06196398
H      1.23584986    -0.92327349     1.75913293
H     -0.28032300    -0.09359797     2.21072245
H     -1.35440308    -2.30847808     1.57145641
H     -2.10628706    -0.13327760     0.49098467
H     -1.70522038    -0.99638350    -1.02480128
H      0.48350386    -3.60883378     0.59750674
H     -0.58340466    -3.22370907    -0.74356435
H      2.14869231    -2.11487368    -0.04485174
H      1.56470657    -2.58631926    -1.62087406
H      0.53813124    -0.43413520    -1.99275918
H      1.92370204    -0.00835934    -0.99515944
      18
Molecule       8091 -1725.24002107   OC12CC(C1)COC2
O     -0.04212054     1.41535513    -0.05977015
C      0.00456879     0.01785545     0.04209024
C      0.25553648    -0.70026852     1.40261106
C     -0.66754399    -1.80864993     0.81629294
C     -1.35883720    -0.69425808    -0.01724289
C      0.15844494    -2.69774847    -0.12055814
O      1.22791349    -1.97091574    -0.71681138
C      0.93222524    -0.61496301    -1.01298883
H      0.85609718     1.75797206     0.01107723
H      1.28093669    -0.96784710     1.66868308
H     -0.22788834    -0.16005672     2.21959970
H     -1.28189272    -2.40244557     1.49527242
H     -2.11008877    -0.15149012     0.56164492
H     -1.76037823    -0.95244236    -1.00226706
H      0.63284293    -3.51908079     0.42739208
H     -0.49407743    -3.13853791    -0.89241777
H      0.47757694    -0.50630893    -2.01101931
H      1.89901541    -0.09385675    -1.02570457
      18
Molecule       8092 -1725.05929835   OC12CC(C1)OCC2
O     -0.16907025     1.40100782    -0.16764018
C      0.01958693     0.02511501     0.03388450
C      0.16575374    -0.54197753     1.47761913
C     -0.54828672    -1.79659674     0.90783228
C     -1.25003952    -0.84961519    -0.10786301
O      0.40014131    -2.66221144     0.29657011
C      0.98652658    -2.11682065    -0.88033387
C      1.14487248    -0.57920689    -0.82575455
H      0.68432512     1.84066081    -0.08311215
H      1.16860850    -0.68684640     1.88777402
H     -0.46595871     0.00743507     2.18044557
H     -1.15659980    -2.41234484     1.57056429
H     -2.10820314    -0.35687656     0.35425411
H     -1.53115433    -1.23192188    -1.09144385
H      1.95094713    -2.61667812    -1.00734180
H      0.36802712    -2.37886781    -1.75032302
H      1.08933614    -0.17373929    -1.84204415
H      2.11698498    -0.29314647    -0.40373705
      16
Molecule       8093 -1599.50469375   CC12CC(=O)C1C2O
C     -0.01351980     1.53548771     0.05289596
C      0.00829957     0.03558955     0.00895368
C     -1.25440995    -0.84551656    -0.08235959
C     -0.62655906    -1.75427349     0.99772365
O     -1.06847074    -2.64000340     1.67492170
C      0.64928344    -0.97427207     1.04913670
C      1.18537974    -0.77319145    -0.36438622
O      1.08182425    -1.74278826    -1.36294620
H      0.97499860     1.94344709     0.28581441
H     -0.32308918     1.94536666    -0.91563073
H     -0.71772611     1.90016903     0.80821977
H     -2.15147230    -0.35697880     0.30974908
H     -1.46815803    -1.29491447    -1.05345730
H      1.27548243    -0.81173207     1.91921064
H      2.12930099    -0.22413478    -0.36823180
H      1.63882613    -2.48999110    -1.11964421
      15
Molecule       8094 -1486.93702512   CC12NC(=O)C1C2O
C     -0.01886380     1.55940475     0.05653586
C      0.02431954     0.06252059     0.05136476
N     -1.22415060    -0.71809735     0.07204922
C     -0.68108052    -1.68039645     0.94864638
O     -1.13458019    -2.69528876     1.39324990
C      0.63630071    -0.93434209     1.05536749
C      1.17071292    -0.79002236    -0.37542312
O      0.98473033    -1.76391469    -1.35138966
H      0.97995310     1.97631323     0.21449864
H     -0.39128311     1.94137642    -0.90086175
H     -0.68084980     1.92392476     0.84727502
H     -1.68194044    -1.00768871    -0.78640664
H      1.24746223    -0.77270872     1.93294968
H      2.13317656    -0.27520661    -0.41809836
H      1.46554435    -2.55700591    -1.09061934
      15
Molecule       8095 -1473.38784067   CC12OC(=N)C1C2O
C     -0.13993463     1.45598695     0.03982917
C      0.09798681    -0.01497303     0.05513018
O     -1.07616309    -0.88105284    -0.08277877
C     -0.60315845    -1.69592922     0.96101021
N     -1.17126730    -2.63781481     1.55772545
C      0.69831537    -0.99308791     1.07847996
C      1.27288676    -0.82306952    -0.34733926
O      1.24281017    -1.79052887    -1.33450826
H      0.79618479     1.98984499     0.22611547
H     -0.52357172     1.77394219    -0.93555362
H     -0.86565684     1.74308131     0.80661822
H     -2.10751802    -2.80449347     1.18570784
H      1.27705185    -0.84402227     1.97862091
H      2.22545310    -0.29996130    -0.34259488
H      0.31387364    -1.98829645    -1.51216682
      14
Molecule       8096 -1422.27593940   CC12OC(=O)C1C2O
C     -0.09147451     1.49334519     0.05083200
C      0.06407435     0.01102797     0.05406497
O     -1.15702270    -0.78020111    -0.02804532
C     -0.68029513    -1.65176803     0.93806758
O     -1.26336720    -2.54851017     1.45274204
C      0.66713016    -0.99001477     1.04495062
C      1.21007314    -0.81957882    -0.38608061
O      1.05449797    -1.76882182    -1.38090871
H      0.87889481     1.97815739     0.18783542
H     -0.50907426     1.82763126    -0.90452194
H     -0.76311124     1.81499396     0.85171020
H      1.26927950    -0.87716108     1.93543101
H      2.16287405    -0.28400559    -0.39141140
H      1.60320103    -2.53155372    -1.16777388
      17
Molecule       8097 -1661.26919577   CC1C2C(=N)OC12C
C      0.03855699     1.59908738     0.03796044
C      0.07392242     0.08816478     0.05332016
C      1.31674586    -0.76083814    -0.27915234
C      2.50028130    -0.15432491     0.39095118
N      3.67233154     0.13003429     0.04877804
O      1.88014056    -0.04923360     1.63723550
C      0.70537293    -0.74743456     1.11412731
C      0.10287703    -1.79307427     1.98935590
H      0.91663772     2.02039223     0.53112466
H      0.00548637     1.97705584    -0.98846232
H     -0.85046355     1.96638923     0.56156889
H     -0.81683187    -0.38781834    -0.35575128
H      1.33272313    -1.51250957    -1.05511342
H      4.20418025     0.50090115     0.83823420
H     -0.32916743    -1.34105181     2.88890829
H     -0.69625748    -2.31669136     1.45713133
H      0.85526178    -2.52362166     2.30091822
      18
Molecule       8098 -1785.60078441   CC1C2C(=O)CC12C
C     -0.00638794     1.58249808     0.03608391
C      0.08211302     0.07124213     0.11327939
C      1.32836160    -0.74372712    -0.24041841
C      2.55341503    -0.10178785     0.32707120
O      3.65751826     0.09358055    -0.09988680
C      1.95216348    -0.01760312     1.75386049
C      0.70623415    -0.73571761     1.20018828
C      0.01494090    -1.86345083     1.91052324
H      0.89261218     2.07684470     0.41088462
H     -0.14776619     1.90267820    -1.00124378
H     -0.85915467     1.95001239     0.61756340
H     -0.80183754    -0.42023451    -0.29298051
H      1.30450252    -1.49541257    -1.02116911
H      2.53957414    -0.64565220     2.43153823
H      1.82063295     0.96688483     2.21093946
H     -0.54052330    -1.49608332     2.78177689
H     -0.69983079    -2.36823054     1.25265140
H      0.73310849    -2.60971531     2.26785084
      16
Molecule       8099 -1596.71980673   CC1C2C(=O)CC12O
C     -0.04075946     1.55632431     0.03426927
C      0.08588677     0.05012896     0.15511944
C      1.34482384    -0.75569015    -0.22415331
C      2.56829569    -0.10455564     0.32639106
O      3.66067470     0.11567543    -0.11925416
C      1.99936739    -0.02452020     1.76873363
C      0.73977218    -0.70885796     1.24279578
O      0.15585485    -1.69362137     2.00255844
H      0.84878834     2.07464154     0.40050864
H     -0.18320794     1.84448283    -1.01218082
H     -0.90151030     1.92235526     0.60448644
H     -0.79246286    -0.47845017    -0.22340839
H      1.30962583    -1.49460528    -1.01616253
H      2.57221454    -0.69230369     2.41901382
H      1.89940073     0.95221984     2.25031878
H     -0.72833733    -1.87177443     1.66581731
      17
Molecule       8100 -1673.94049447   CC1C2C(=O)NC12C
C      0.08790072     1.58715033     0.05249905
C      0.08492449     0.07577892     0.10731536
C      1.30401369    -0.80695602    -0.21462886
C      2.52734904    -0.15456483     0.40460357
O      3.58391632     0.25971802     0.01926656
N      1.95222676    -0.18875031     1.69081550
C      0.69562385    -0.77184900     1.18719931
C      0.00156941    -1.84417771     1.97046415
H      1.00619718     2.01077547     0.46729850
H      0.00309212     1.93577316    -0.98156288
H     -0.75851152     1.99661405     0.61457061
H     -0.82462198    -0.37063004    -0.29516906
H      1.28172517    -1.58531374    -0.96485424
H      1.99889761     0.59421993     2.33443022
H     -0.47707973    -1.43214447     2.86666088
H     -0.77955406    -2.31703975     1.36802190
H      0.71212324    -2.61215979     2.29047807
      16
Molecule       8101 -1611.84466746   CC1C2C(=O)OC12C
C      0.04535602     1.59805920     0.03994148
C      0.06464964     0.08669806     0.06248986
C      1.30168181    -0.78024908    -0.26940746
C      2.49699605    -0.17653438     0.40815112
O      3.62174144     0.10243368     0.14740458
O      1.86788529    -0.05725264     1.64403776
C      0.68949444    -0.75216597     1.12029198
C      0.08809123    -1.80053162     1.99298826
H      0.91718486     2.01530271     0.54770320
H      0.03093119     1.97159767    -0.98837263
H     -0.84980490     1.97303309     0.54711981
H     -0.82876274    -0.38005833    -0.35197332
H      1.31031214    -1.53141156    -1.04619107
H     -0.34499804    -1.35033167     2.89251168
H     -0.70919810    -2.32504241     1.45905163
H      0.84280114    -2.52868242     2.30386566
      17
Molecule       8102 -1666.95568657   CC1N2C(=O)CC12C
C      0.01070339     1.54999300    -0.04479097
C      0.03919307     0.05051698     0.13979713
N      1.25234777    -0.78561830    -0.17654164
C      2.39658989    -0.05805289     0.33624946
O      3.39382796     0.26133629    -0.23283490
C      1.90355932    -0.01284446     1.78949499
C      0.64508772    -0.70158603     1.25216674
C      0.01380752    -1.90019077     1.89425765
H      0.86072179     2.05788465     0.41549777
H      0.01283076     1.79573988    -1.11127840
H     -0.90635303     1.95829474     0.39268301
H     -0.83219572    -0.44121455    -0.28988584
H      2.50666513    -0.66309008     2.42931895
H      1.80606725     0.96476622     2.26753907
H     -0.54174650    -1.60802956     2.79297064
H     -0.68374078    -2.38904881     1.20862411
H      0.77155219    -2.63280643     2.19093956
      17
Molecule       8103 -1654.89809213   CN1C2C(=O)CC12C
C     -0.10607963     1.53584777     0.02194723
N      0.08641325     0.09307477     0.13574608
C      1.35025752    -0.55970631    -0.19896067
C      2.52838076     0.22947981     0.32930562
O      3.59579514     0.52708272    -0.12571386
C      1.93324405     0.29580186     1.76084097
C      0.76178740    -0.55718652     1.22447067
C      0.09126816    -1.67282082     1.96933309
H      0.73468873     2.15478237     0.36067794
H     -0.29906080     1.77155323    -1.02825264
H     -0.99329523     1.81229182     0.59980132
H      1.36048336    -1.31580322    -0.97731349
H      2.58667612    -0.24495837     2.45249378
H      1.69690705     1.27335774     2.18869203
H     -0.51101836    -1.27861179     2.79621010
H     -0.57350617    -2.22737221     1.30266752
H      0.82870079    -2.36179454     2.39366846
      14
Molecule       8104 -1410.24532786   OC1C2C(=O)CC12O
O     -0.13838219     1.40820634    -0.01947470
C     -0.12492459     0.01481583     0.01020280
C     -0.46718856    -0.80612242     1.25921703
C     -1.55669523    -0.11115740     2.02278830
O     -1.70697761     0.14957948     3.18229585
C     -2.48539108    -0.01191999     0.78962420
C     -1.38956207    -0.74698239    -0.00519383
O     -1.63275348    -1.79805573    -0.86196004
H      0.58089330     1.73246709     0.53351821
H      0.67460535    -0.45554397    -0.56520551
H      0.20960878    -1.56922248     1.62446275
H     -3.36833278    -0.64087150     0.93465556
H     -2.77686797     0.98501320     0.45396557
H     -1.74751071    -1.44737969    -1.75258072
      18
Molecule       8105 -1713.69886692   CC12CC(O)C1C2O
C     -0.00433404     1.56404099     0.06101355
C     -0.00420035     0.06379452     0.02550850
C     -1.26268392    -0.80882779    -0.08035139
C     -0.63628055    -1.79824741     0.95638158
O     -0.38748257    -3.14447166     0.54887127
C      0.63213042    -0.96472022     1.01451625
C      1.17870568    -0.77272386    -0.37011279
O      1.14409450    -1.75249424    -1.36510850
H      0.99377328     1.95579540     0.28334965
H     -0.31344070     1.97828770    -0.90647909
H     -0.69232998     1.95183888     0.82164891
H     -2.16761356    -0.32565131     0.29599477
H     -1.45464449    -1.22533406    -1.07369190
H     -1.18670489    -1.78894879     1.90438250
H     -1.23376804    -3.58375948     0.41282996
H      1.22941130    -0.80997362     1.90609483
H      2.11362491    -0.21502749    -0.39365544
H      0.76722636    -2.54830153    -0.96460337
      22
Molecule       8106 -2081.17719710   CC1C2C(C)CC12C
C     -0.25367035     1.27911587    -0.64402351
C      0.14312955    -0.18174644    -0.55188583
C      1.52996999    -0.78422318    -0.60830248
C      2.60555640    -0.00416707     0.16246544
C      3.18325389     1.29521526    -0.39162979
C      1.67408011    -0.00761171     1.42172189
C      0.66611239    -0.89495425     0.66524880
C     -0.00842076    -2.09018160     1.27810087
H     -0.14014826     1.65740142    -1.66623733
H     -1.30580339     1.40289042    -0.36228346
H      0.33366247     1.92238886     0.01358658
H     -0.55167569    -0.82096169    -1.09767706
H      1.75381127    -1.55917519    -1.33540448
H      3.43888534    -0.68725166     0.36178575
H      2.41295248     2.03907730    -0.60769377
H      3.88879217     1.74135623     0.31892847
H      3.72951672     1.10727658    -1.32310433
H      2.12653298    -0.51208381     2.27939660
H      1.30160787     0.96487061     1.76127310
H     -0.77275351    -1.78867329     2.00576444
H     -0.50458758    -2.70022628     0.51568670
H      0.70907844    -2.73111451     1.80453232
      20
Molecule       8107 -1893.45334688   CC1C2C(C)CC12O
C     -0.68668207     1.25146795    -0.20509291
C     -0.32918333    -0.20337505    -0.43902052
C      0.50612665    -0.81131073    -1.55883470
C      1.76256136    -0.00859053    -1.93646692
C      1.65634034     1.29187166    -2.72690393
C      2.18745810     0.00008090    -0.42575582
C      0.96770692    -0.87944634    -0.10482848
O      1.04221617    -2.01294184     0.69235407
H     -1.39214472     1.61614303    -0.95988669
H     -1.16402157     1.37133962     0.77450307
H      0.18509111     1.90892313    -0.22025138
H     -1.15658428    -0.87863957    -0.22126792
H      0.08376870    -1.60231129    -2.16883925
H      2.44185331    -0.67963374    -2.47336483
H      1.00065882     2.02390722    -2.24966026
H      2.64267910     1.75480828    -2.84579762
H      1.25990010     1.10085504    -3.73055846
H      3.12722078    -0.52777650    -0.25141719
H      2.23559459     0.97467213     0.07200130
H      0.80343790    -1.76586662     1.59230579
      20
Molecule       8108 -1894.93050417   CC1C2C(C)OC12C
C     -0.20371403     1.25713006    -0.78264563
C      0.17047084    -0.20326876    -0.64032744
C      1.57259066    -0.80700864    -0.58508531
C      2.51959294    -0.00888329     0.30692127
C      3.13734232     1.31183958    -0.11025058
O      1.49895885     0.09069105     1.34591870
C      0.65630376    -0.83196993     0.62918597
C      0.00268073    -1.91228368     1.42877052
H      0.09252264     1.66383302    -1.75562404
H     -1.28885250     1.37731540    -0.69136583
H      0.26224688     1.85465173     0.00298854
H     -0.48442326    -0.88055823    -1.18801042
H      1.87651564    -1.61065815    -1.24414997
H      3.31346494    -0.67355027     0.67774283
H      3.58813144     1.80412865     0.75799560
H      3.93231497     1.12866809    -0.84156352
H      2.41074403     1.99210395    -0.55592015
H     -0.70781616    -1.48260989     2.14450755
H     -0.54882826    -2.59393935     0.77476802
H      0.74212897    -2.48889665     1.99371952
      20
Molecule       8109 -1896.97618504   CC1C2C(O)CC12C
C     -0.08042836     1.59094763     0.07639542
C      0.08618464     0.08417072     0.09664562
C      1.34996909    -0.68135600    -0.22155333
C      2.60056368    -0.04509134     0.36389878
O      3.00590133     1.16133254    -0.25469909
C      1.92879812    -0.00630651     1.77945290
C      0.71280658    -0.73854636     1.18828403
C      0.01343832    -1.87756899     1.87451737
H      0.82127017     2.11125860     0.39849956
H     -0.30074141     1.93294095    -0.94075247
H     -0.91461273     1.89860422     0.71808190
H     -0.77676775    -0.43418764    -0.32215234
H      1.36391859    -1.44162865    -0.99502582
H      3.42757729    -0.76820844     0.36431929
H      3.82080080     1.45366047     0.16623479
H      2.47316197    -0.60014535     2.51893570
H      1.74210537     0.98840353     2.19532065
H     -0.57669772    -1.52501996     2.72981013
H     -0.67191929    -2.39159724     1.19239188
H      0.72819890    -2.61815693     2.25289761
      18
Molecule       8110 -1709.00823364   CC1C2C(O)CC12O
C     -0.09729475     1.56110720     0.04946176
C      0.09357118     0.05767769     0.05796459
C      1.37637363    -0.69785706    -0.25318761
C      2.61416120    -0.05107339     0.35342673
O      2.98448248     1.18451893    -0.22545673
C      1.93776918    -0.06434514     1.77136400
C      0.73192482    -0.76811566     1.13534529
O      0.11919413    -1.87705768     1.69817581
H      0.77659736     2.08889484     0.43134014
H     -0.26616157     1.91749889    -0.97239744
H     -0.97063362     1.84594104     0.64839480
H     -0.74998706    -0.48791652    -0.36451712
H      1.39932076    -1.44679801    -1.03564887
H      3.45904559    -0.75219679     0.33358584
H      3.78641609     1.48996841     0.21061718
H      2.46461753    -0.70907804     2.47835849
H      1.75717713     0.91159194     2.23249244
H     -0.63080655    -1.57399742     2.22130053
      19
Molecule       8111 -1762.39673926   CC1C2N(C)CC12O
C     -0.06160599     1.77044233     0.80129985
C      0.08465961     0.26911386     0.66466785
C      1.20749640    -0.51813975    -0.00954618
N      2.56163795    -0.02412480     0.20207936
C      3.06694315     1.13945570    -0.49902060
C      2.37855673    -0.01625537     1.67509003
C      0.97892426    -0.62536418     1.48645106
O      0.52860866    -1.72436746     2.19636038
H     -0.34604024     2.23095526    -0.15096301
H     -0.84182904     2.01550507     1.53169817
H      0.85932930     2.25071617     1.13816039
H     -0.85921001    -0.24379175     0.47586782
H      0.99967209    -1.22958379    -0.80290185
H      2.51839248     2.07748922    -0.31263305
H      4.11457688     1.30169420    -0.22194559
H      3.03820095     0.94467409    -1.57641304
H      3.07272743    -0.69502247     2.18274565
H      2.42506253     0.97049406     2.15655385
H     -0.03982702    -1.41190517     2.90827117
      20
Molecule       8112 -1896.60218940   CC1CC2(C)C(O)C12
C     -0.29857082     1.56992810     0.09416905
C      0.02244726     0.07948341     0.05795377
C      1.14135453    -0.46083066    -0.89221452
C      1.77966835    -1.21549420     0.28724701
C      2.31684619    -2.61686850     0.20852952
C      2.18264513    -0.22838763     1.34118452
O      2.63458895     1.07185323     1.06601553
C      0.73306603    -0.57969367     1.25017002
H      0.60128670     2.16085481     0.27242812
H     -0.74861037     1.89233322    -0.85217724
H     -1.01638560     1.79288425     0.89204648
H     -0.89709575    -0.48076872    -0.14353498
H      0.75996015    -1.12353440    -1.67272040
H      1.77837954     0.29917362    -1.35515224
H      3.22031068    -2.66366303    -0.41315227
H      2.57847875    -3.00036064     1.20046647
H      1.58336556    -3.30337030    -0.23041482
H      2.67787803    -0.68921237     2.19876671
H      3.50956265     1.00198043     0.66932144
H      0.22175765    -1.02529841     2.09781282
      18
Molecule       8113 -1708.17050850   CC1CC2(O)C(O)C12
C     -0.25196376     1.56321534     0.02795282
C      0.04337753     0.06759273     0.01571417
C      1.15411042    -0.50143773    -0.93243475
C      1.78413914    -1.21496033     0.27175167
O      2.21087698    -2.53450787     0.26278469
C      2.19987246    -0.23278832     1.32429992
O      2.65245706     1.07008823     1.06605458
C      0.74411998    -0.58840317     1.21914585
H      0.65670506     2.14377215     0.19421290
H     -0.69956363     1.87559262    -0.92268335
H     -0.96420493     1.81065243     0.82337988
H     -0.88437435    -0.48148326    -0.17636497
H      0.76454720    -1.20180155    -1.67354691
H      1.78935339     0.23872604    -1.42891899
H      3.12280725    -2.56047849    -0.04812437
H      2.68061506    -0.71637356     2.17680804
H      3.54314130     1.01188622     0.70443590
H      0.22956002    -1.02910428     2.06575124
      18
Molecule       8114 -1709.69661153   CC1OC2(C)C(O)C12
C     -0.10589359     1.56434017    -0.00884894
C      0.18436930     0.07633278    -0.00428734
O      1.41143637    -0.30859395    -0.71406366
C      1.79099210    -1.17781508     0.37558816
C      2.31402242    -2.53148695     0.02441678
C      2.11722370    -0.30773525     1.53728518
O      2.69690172     0.95040179     1.37877810
C      0.65571396    -0.64000524     1.25596262
H     -0.18751488     1.93124885    -1.03743977
H     -1.06381686     1.74972772     0.48930830
H      0.66785702     2.12585387     0.51636800
H     -0.64786607    -0.46961572    -0.46779574
H      3.24433652    -2.44632311    -0.54871925
H      2.52762838    -3.10422944     0.93151933
H      1.59290693    -3.09040971    -0.58052323
H      2.50841269    -0.82209397     2.41136730
H      2.71126737     1.10899581     0.42466483
H      0.01799914    -1.14375361     1.97151690
      19
Molecule       8115 -1768.54758708   CN1C2C(O)CC12C
C     -0.18002715     1.53074303     0.05663376
N      0.10746767     0.10110308     0.09662729
C      1.36421794    -0.49094293    -0.30442099
C      2.60596284     0.28346602     0.14527978
O      2.83743463     1.49215037    -0.54815091
C      2.05489667     0.30861337     1.61173585
C      0.86613581    -0.55449913     1.13343723
C      0.25613966    -1.68330747     1.91176969
H      0.65045858     2.18338141     0.34343906
H     -0.46968982     1.79234741    -0.96558723
H     -1.03570065     1.72796372     0.71113888
H      1.35204669    -1.24279347    -1.08770293
H      3.48756893    -0.37071334     0.09049234
H      3.64724044     1.88471780    -0.20654614
H      2.71008290    -0.20902768     2.31679273
H      1.80280827     1.29209569     2.01811187
H     -0.31291625    -1.30486878     2.76978949
H     -0.42926345    -2.25350543     1.27969198
H      1.02660285    -2.35905290     2.29901715
      17
Molecule       8116 -1576.86666215   CN1CC2(O)C(O)C12
C     -0.25245918     1.49527464     0.04010756
N      0.11055650     0.08838286     0.02201787
C      1.18698048    -0.37952340    -0.88988713
C      1.85579478    -1.10296840     0.28717048
O      2.31064408    -2.40643902     0.23789039
C      2.22447277    -0.13096716     1.35735860
O      2.78009897     1.11000428     1.02282363
C      0.76034637    -0.50932887     1.17958924
H      0.60240000     2.18033891     0.14968083
H     -0.77532067     1.74639545    -0.88937163
H     -0.94945634     1.67243178     0.86641899
H      0.81059180    -1.06493226    -1.65621504
H      1.78498881     0.41347251    -1.35417828
H      3.25992053    -2.38889232     0.07300605
H      2.67664887    -0.62577831     2.22037204
H      2.51158732     1.74760989     1.69251363
H      0.17706131    -0.94630578     1.98487253
      16
Molecule       8117 -1525.52320988   OC1C2C(O)CC12O
O     -0.08216050     1.41753797    -0.03767522
C     -0.13064489     0.02336476     0.00740939
C     -0.47116152    -0.77927328     1.23789450
C     -1.56345583    -0.07362342     2.02792021
O     -1.12911839     1.17853679     2.55823663
C     -2.49610817    -0.05596064     0.76899865
C     -1.39362555    -0.78217119    -0.00810938
O     -1.62283009    -1.83949174    -0.86869924
H     -0.28320612     1.73429879     0.85435301
H      0.66168302    -0.43188490    -0.58468554
H      0.19033197    -1.54056102     1.63295163
H     -1.97401077    -0.69941995     2.82832289
H     -1.89213260     1.63397317     2.92955539
H     -3.38777609    -0.67074579     0.90599712
H     -2.77534893     0.93295742     0.39250243
H     -1.62513713    -1.49983318    -1.77044516
      17
Molecule       8118 -1681.05394181   CC12CC(=O)CC1N2
C     -0.08979228     1.51272187     0.04521111
C     -0.01229581     0.00738401     0.04278768
C     -1.18177298    -0.79623828    -0.49941893
C     -1.06926944    -2.18545860     0.14817915
O     -1.67461445    -3.16688892    -0.19162557
C     -0.06359235    -2.11230963     1.31007569
C      0.65551129    -0.79622578     1.11810263
N      1.32459918    -0.57280736    -0.17358454
H      0.81043148     1.93909321     0.49454714
H     -0.17163136     1.90241013    -0.97576443
H     -0.96255503     1.86117319     0.60852514
H     -2.14310227    -0.35451879    -0.20352580
H     -1.19900136    -0.88250891    -1.59127960
H     -0.62246350    -2.13529855     2.25518976
H      0.58923680    -2.99151697     1.30696782
H      1.13662134    -0.32358083     1.96940496
H      1.28941467    -1.40670064    -0.75837270
      16
Molecule       8119 -1620.22505642   CC12CC(=O)CC1O2
C     -0.06554765     1.52005778     0.04370964
C     -0.04811422     0.01730406     0.07653980
C     -1.18662724    -0.79090790    -0.51369645
C     -1.05079680    -2.19054534     0.11140868
O     -1.65353782    -3.16910053    -0.23700103
C     -0.03796943    -2.13362031     1.27073035
C      0.62471736    -0.78751106     1.11782436
O      1.22229910    -0.61280108    -0.17496893
H      0.81772843     1.92398567     0.54495069
H     -0.06782902     1.88503920    -0.98904847
H     -0.96072618     1.91073061     0.53900025
H     -2.16554661    -0.37361510    -0.24508372
H     -1.14729749    -0.85829305    -1.60476418
H     -0.57655374    -2.22005551     2.22300598
H      0.65846460    -2.97438339     1.20775077
H      1.15881836    -0.32768128     1.94591602
      17
Molecule       8120 -1681.09912250   CC12CC1CC(=N)O2
C     -0.07785988     1.59561910     0.18059713
C      0.11856072     0.11332385     0.06477703
C     -0.81897861    -0.91257734     0.63931487
C      0.61632176    -0.81832459     1.13607786
C      1.63555012    -1.71878839     0.46984521
C      1.53654422    -1.35759323    -1.00547181
N      2.11327635    -1.96565710    -1.94826949
O      0.72352741    -0.26557933    -1.16854761
H      0.87659881     2.12404342     0.09127608
H     -0.74653147     1.96292747    -0.60458986
H     -0.52225142     1.84315461     1.14850005
H     -1.59825764    -0.56338607     1.30818691
H     -1.09985617    -1.75458157     0.01408777
H      0.79603065    -0.46355312     2.14380116
H      2.64961089    -1.50850666     0.82543224
H      1.45954150    -2.78858056     0.60844929
H      1.88632211    -1.53372592    -2.84540660
      18
Molecule       8121 -1803.42707340   CC12CC1CC(=O)C2
C     -0.20650241     1.55781509     0.14740345
C      0.07387898     0.08145272     0.00185250
C     -0.76994555    -0.92165473     0.75358138
C      0.68196819    -0.74195102     1.13230917
C      1.66272246    -1.74420257     0.56171879
C      1.44585677    -1.69480763    -0.95970127
O      1.83003461    -2.51741891    -1.74846091
C      0.66093942    -0.42048098    -1.30709880
H      0.68997282     2.15486679    -0.05831483
H     -0.98896419     1.88673795    -0.54655388
H     -0.54263823     1.79799007     1.16130681
H     -1.51692701    -0.53033305     1.43594804
H     -1.06712041    -1.84194571     0.25665319
H      0.90826862    -0.26989879     2.08209439
H      2.70183875    -1.45190254     0.76387236
H      1.54346467    -2.76996189     0.92417925
H     -0.07267555    -0.63134420    -2.09162116
H      1.37123270     0.30817327    -1.72261907
      17
Molecule       8122 -1697.11504667   CC12CC1CC(=O)N2
C      0.00329824     1.54832519     0.02200246
C      0.03766791     0.04235284     0.02586286
C     -0.84973401    -0.78960536     0.92696407
C      0.65617011    -0.79845181     1.12081317
C      1.46442566    -1.89747160     0.45695012
C      1.15452625    -1.76018920    -1.04519028
O      1.46338371    -2.52684918    -1.92879886
N      0.43719677    -0.59647361    -1.20175395
H      0.96340595     1.96105780    -0.30444655
H     -0.77535590     1.92903785    -0.64972637
H     -0.21404804     1.92836416     1.02418989
H     -1.43618458    -0.27210581     1.67910886
H     -1.32762666    -1.66809725     0.50436997
H      1.05318154    -0.31403511     2.00519247
H      2.54086331    -1.76869322     0.61167346
H      1.20983962    -2.90934676     0.78469284
H     -0.02129214    -0.41604799    -2.08230458
      16
Molecule       8123 -1631.03390702   CC12CC1CC(=O)O2
C     -0.03733275     1.56231822     0.08689124
C      0.09456858     0.06868748     0.05441365
C     -0.83205223    -0.88008953     0.75957341
C      0.63612876    -0.81161077     1.15239780
C      1.57381176    -1.78530906     0.47883752
C      1.42673855    -1.48383787    -1.01756749
O      1.92424618    -2.05894619    -1.93905736
O      0.59595876    -0.41224476    -1.18926715
H      0.92631357     2.04322899    -0.10812217
H     -0.75043859     1.90721738    -0.66846432
H     -0.39530466     1.88728148     1.06767175
H     -1.54876398    -0.45714807     1.45508111
H     -1.18718968    -1.74834495     0.21288806
H      0.89809375    -0.39519330     2.11749160
H      2.61883593    -1.62470933     0.76292811
H      1.35001400    -2.84143532     0.65441544
      17
Molecule       8124 -1695.93846642   CC12CC1NC(=O)C2
C     -0.05791948     1.51523800     0.03255334
C      0.04178911     0.00890454    -0.00171011
C     -0.81345468    -0.81746880     0.94226362
C      0.68927586    -0.77604239     1.11755607
N      1.44366487    -1.82688834     0.50039545
C      1.28094152    -1.90727282    -0.86529195
O      1.68593334    -2.79923731    -1.57483764
C      0.47992596    -0.66563046    -1.29539288
H      0.87124380     1.98171746    -0.31420856
H     -0.86984083     1.87167360    -0.61175086
H     -0.25733371     1.87867635     1.04566605
H     -1.42202684    -0.26850131     1.65377244
H     -1.25211183    -1.74670512     0.59128582
H      1.14193938    -0.29126394     1.97572864
H      1.75737764    -2.64289255     1.00367477
H     -0.34402589    -0.97707316    -1.94374196
H      1.12856474    -0.01258464    -1.89034460
      16
Molecule       8125 -1582.32034694   CC12CC1NC(=O)N2
C     -0.01373766     1.55179026     0.03649274
C      0.06887973     0.04769490     0.01804362
C     -0.82372280    -0.81710548     0.89666282
C      0.68145234    -0.78618553     1.11771597
N      1.49511266    -1.75839516     0.44937898
C      1.26577240    -1.73779930    -0.92672209
O      1.60511488    -2.57474339    -1.73103065
N      0.57420855    -0.55772781    -1.18692764
H      0.94292247     1.99579599    -0.25515729
H     -0.78231594     1.91244339    -0.65704807
H     -0.27681575     1.91265819     1.03480523
H     -1.43369548    -0.30286756     1.63183846
H     -1.26405825    -1.71412500     0.47429677
H      1.09323031    -0.33353773     2.01301926
H      1.69274052    -2.65819097     0.85800822
H      0.07819977    -0.50093301    -2.06230706
      15
Molecule       8126 -1517.02861420   CC12CC1NC(=O)O2
C     -0.01560581     1.50131016    -0.04757049
C      0.07165079     0.00760951     0.05095257
C     -0.80162237    -0.83132990     0.95271094
C      0.70745303    -0.78647867     1.15904375
N      1.49044064    -1.75290839     0.45665467
C      1.25684070    -1.70725109    -0.90542610
O      1.64301744    -2.46303275    -1.75037116
O      0.47082631    -0.60854481    -1.16630888
H      0.93694925     1.92343666    -0.38122957
H     -0.79089538     1.79454767    -0.76223161
H     -0.26765955     1.93206890     0.92520570
H     -1.41183059    -0.29366794     1.67053032
H     -1.23942896    -1.74152542     0.55711016
H      1.14747199    -0.33155186     2.03914150
H      1.77313240    -2.63402455     0.85397262
      17
Molecule       8127 -1678.71458651   CC12CC1OC(=N)C2
C     -0.31457739     1.53448642     0.08386490
C      0.06955860     0.07784162    -0.00365142
C     -0.68542055    -0.96547388     0.80779945
C      0.75552761    -0.66314386     1.11049311
O      1.70848850    -1.56440204     0.58112897
C      1.67668882    -1.53765777    -0.79190954
N      2.33836439    -2.31210527    -1.53501071
C      0.73571313    -0.44169057    -1.26873331
H      0.53443874     2.18341195    -0.15935779
H     -1.12683707     1.77220774    -0.61235838
H     -0.65812954     1.79464534     1.08999341
H     -1.43181293    -0.60130349     1.50609983
H     -0.91370408    -1.92738964     0.35886561
H      1.07827516    -0.21949904     2.04446310
H      2.89424131    -2.95958220    -0.97376654
H      0.04280745    -0.83643649    -2.01641225
H      1.32057060     0.34697573    -1.75512561
      15
Molecule       8128 -1495.62238368   CC12CC1OC(=N)O2
C     -0.18453141     1.57171273     0.09157896
C      0.09656084     0.10023205     0.05732076
C     -0.76057717    -0.96120903     0.71405178
C      0.67923859    -0.75897389     1.13158954
O      1.63129843    -1.58677190     0.49972091
C      1.62808439    -1.31853342    -0.84638672
N      2.31096540    -1.88879115    -1.73238629
O      0.74762986    -0.32405431    -1.13089765
H      0.73509476     2.14510556    -0.05745541
H     -0.89437465     1.84703932    -0.69448845
H     -0.61928281     1.85086093     1.05505365
H     -1.52156836    -0.61725076     1.40638568
H     -1.01006206    -1.85246677     0.14843454
H      0.97753198    -0.43700987     2.12104233
H      2.90570566    -2.59975652    -1.31431364
      16
Molecule       8129 -1628.56026469   CC12CC1OC(=O)C2
C     -0.20709085     1.54676058     0.07620770
C      0.05592004     0.06310649    -0.00898275
C     -0.74416304    -0.90846883     0.84654902
C      0.72428567    -0.71706151     1.09346659
O      1.58321801    -1.69796842     0.54572652
C      1.55453859    -1.65928103    -0.82250236
O      2.17216898    -2.42977251    -1.49397195
C      0.63606323    -0.52177573    -1.28295428
H      0.67935370     2.12362166    -0.21071487
H     -1.02778332     1.84232844    -0.58697502
H     -0.48378583     1.84156095     1.09332886
H     -1.43313488    -0.47738508     1.56517292
H     -1.06242259    -1.85651795     0.42354406
H      1.11673746    -0.28491792     2.00559189
H     -0.10195935    -0.91915375    -1.98564244
H      1.24151749     0.20918213    -1.83029226
      15
Molecule       8130 -1515.67382126   CC12CC1OC(=O)N2
C     -0.01251319     1.56452888     0.03049257
C      0.05088680     0.06032335     0.01416224
C     -0.83052744    -0.81618994     0.89762123
C      0.66769527    -0.80489023     1.07801676
O      1.41055445    -1.82497012     0.44697226
C      1.25611526    -1.72143191    -0.91883169
O      1.68738968    -2.52308451    -1.69679495
N      0.54037384    -0.57009729    -1.17943585
H      0.94179897     1.99695582    -0.28522347
H     -0.79599882     1.93546166    -0.64019616
H     -0.24380366     1.92736860     1.03584342
H     -1.41040780    -0.31849455     1.66759025
H     -1.28974300    -1.69901259     0.46608602
H      1.14019295    -0.43001910     1.97710624
H      0.09932026    -0.47732866    -2.07992158
      14
Molecule       8131 -1449.21680343   CC12CC1OC(=O)O2
C     -0.00831551     1.50657668    -0.04668149
C      0.04316771     0.01179532     0.04692453
C     -0.83911420    -0.83629955     0.93511520
C      0.66092452    -0.83375382     1.11627951
O      1.36860996    -1.85589228     0.44899500
C      1.20957027    -1.71004482    -0.89936814
O      1.66917560    -2.43585376    -1.71918613
O      0.43027111    -0.62335691    -1.16523065
H      0.94767883     1.90570861    -0.39783985
H     -0.79231396     1.82326417    -0.74123258
H     -0.22799505     1.93749530     0.93382387
H     -1.41867699    -0.31338719     1.68806623
H     -1.30508795    -1.72214712     0.51697550
H      1.15847288    -0.47931466     2.00951035
      17
Molecule       8132 -1676.25537690   CC12CN1CC(=O)C2
C     -0.12346208     1.53687585     0.14862776
C      0.00794132     0.04465472    -0.02280258
C     -0.82310273    -0.90044615     0.76978385
N      0.59510600    -0.72094014     1.12002702
C      1.44942633    -1.77671890     0.57707413
C      1.29636806    -1.77939838    -0.95316090
O      1.70906147    -2.61908343    -1.70708800
C      0.54011684    -0.49953607    -1.33578591
H      0.82395287     2.04090448    -0.07359365
H     -0.88587293     1.94242544    -0.52589787
H     -0.40503090     1.78267894     1.17559022
H     -1.52617040    -0.52024742     1.50554159
H     -1.12494863    -1.83945287     0.30551615
H      2.49825603    -1.56431442     0.82140227
H      1.21033774    -2.75961254     0.99474993
H     -0.22629747    -0.71814196    -2.08426846
H      1.25255559     0.19677613    -1.79691495
      16
Molecule       8133 -1615.58525140   OC12CC1CC(=O)C2
O     -0.08813626     1.42680093    -0.22622372
C     -0.01559737     0.05705820     0.02862433
C     -0.25629550    -0.92090280    -1.09417553
C     -1.29614565    -0.74391747    -0.00054743
C     -1.28611133    -1.74734284     1.13370981
C      0.14249582    -1.69388063     1.70303048
O      0.63830168    -2.51632690     2.42595517
C      0.83277307    -0.41838736     1.19328413
H      0.71499307     1.68894478    -0.68953498
H     -0.49848275    -0.48892711    -2.05858811
H      0.31715123    -1.84329429    -1.13889200
H     -2.21953116    -0.24450914    -0.26725869
H     -1.97948685    -1.45542755     1.93322505
H     -1.53839313    -2.77355031     0.84937580
H      1.88331573    -0.62006885     0.96239826
H      0.80652562     0.33318327     1.99314026
      15
Molecule       8134 -1507.71700119   OC12CC1NC(=O)C2
O     -0.05407793     1.38932310    -0.00372160
C      0.00561649    -0.00293026     0.02629851
C     -0.41763669    -0.78217479    -1.20265026
C     -1.28832965    -0.76409694     0.04523292
N     -1.11526115    -1.83370415     0.98217794
C      0.15748502    -1.92355772     1.50388686
O      0.57839060    -2.82510755     2.19017931
C      0.92592970    -0.67379768     1.03348593
H      0.69819640     1.70917469    -0.51394360
H     -0.75960291    -0.18196368    -2.03888506
H      0.09251568    -1.70487857    -1.46137427
H     -2.24118122    -0.24881093     0.04235485
H     -1.71276535    -2.64610609     1.00429092
H      1.90218412    -0.97265170     0.64242514
H      1.09323004    -0.00852514     1.88684203
      15
Molecule       8135 -1490.11410556   OC12CC1OC(=N)C2
O      0.05788468     1.40186992    -0.28894896
C      0.00985770     0.04718563     0.02406545
C     -0.35484083    -0.96675499    -1.04543125
C     -1.31061213    -0.65019607     0.08143861
O     -1.32923288    -1.55237654     1.16821037
C     -0.11548987    -1.54212701     1.81748581
N      0.19160243    -2.31905986     2.76070032
C      0.78044733    -0.46266845     1.23029322
H      0.85073906     1.56155151    -0.81265317
H     -0.61323966    -0.55923264    -2.01679608
H      0.13036387    -1.93783246    -1.05623008
H     -2.26146073    -0.16409591    -0.09289129
H     -0.58346800    -2.94967209     2.97325296
H      1.77259118    -0.86577023     1.01262082
H      0.89849738     0.35149584     1.95261886
      14
Molecule       8136 -1439.83428185   OC12CC1OC(=O)C2
O     -0.00680553     1.41858683    -0.17078528
C      0.01167176     0.04229194     0.02813417
C     -0.36023308    -0.89572490    -1.10635734
C     -1.28303532    -0.70803973     0.07283955
O     -1.23160672    -1.69627084     1.08127535
C     -0.02410773    -1.66740981     1.73010961
O      0.24949834    -2.44134443     2.59613419
C      0.83798531    -0.53502530     1.15983851
H      0.75630479     1.65647371    -0.70893363
H     -0.66813338    -0.42058385    -2.03126206
H      0.15515470    -1.84519238    -1.21328061
H     -2.25446416    -0.24216201    -0.02481616
H      1.81654250    -0.93161572     0.87605613
H      0.99211652     0.21830670     1.93896862
      16
Molecule       8137 -1565.33115558   CC12CC1OC(N)=N2
C     -0.02165903     1.51727730     0.00001316
C      0.05555216     0.01446180     0.00706629
C     -0.82199349    -0.83089912     0.91752645
C      0.67361434    -0.84979568     1.09073692
O      1.37571953    -1.87999148     0.40878261
C      1.12601841    -1.64889327    -0.91477507
N      1.61351563    -2.61567522    -1.75236877
N      0.43742519    -0.62062887    -1.23880540
H      0.92107949     1.95387254    -0.34498249
H     -0.81505840     1.85451893    -0.67493908
H     -0.23846786     1.90524095     0.99985121
H     -1.37790166    -0.31192560     1.69196926
H     -1.31124677    -1.70575400     0.50182059
H      1.17536807    -0.52850930     1.99460697
H      2.44225006    -3.08689237    -1.42156926
H      1.65224731    -2.32828619    -2.71832878
      20
Molecule       8138 -1973.00585982   CC1=CC2(C)CC2C1
C      0.04543306     1.49889285     0.07228458
C     -0.01031930     0.00539612     0.00640692
C     -0.07840855    -0.76020372    -1.08824909
C     -0.04856630    -2.22456422    -0.78172786
C     -0.88267860    -3.18319789    -1.59815374
C      1.24685117    -2.68174161    -0.13421745
C      0.07850352    -2.28071239     0.73480255
C      0.02764542    -0.85002133     1.26363073
H      0.97987001     1.84568728     0.53248552
H     -0.02710386     1.94942874    -0.92154814
H     -0.76956633     1.90059223     0.68883533
H     -0.12222202    -0.38304686    -2.10562408
H     -0.54537960    -3.21622203    -2.64124048
H     -0.81648791    -4.20078987    -1.20006953
H     -1.93923095    -2.89169210    -1.60066647
H      1.48013060    -3.74188087    -0.17569175
H      2.11125459    -2.02731840    -0.19261544
H     -0.41820155    -3.06385536     1.29684965
H      0.88974731    -0.60298813     1.89857717
H     -0.86440346    -0.67683372     1.88262285
      19
Molecule       8139 -1848.70564665   CC1=CC2(C)NC2C1
C      0.04702360     1.50268154     0.07819204
C     -0.02715112     0.01123614     0.00286336
C     -0.13427486    -0.74402498    -1.09535674
C     -0.09732143    -2.20568591    -0.77268140
C     -0.84820867    -3.20426800    -1.61360775
N      1.21174541    -2.58545338    -0.15496130
C      0.04772556    -2.27210795     0.70814437
C      0.05524848    -0.85103690     1.25517634
H      1.00647356     1.83002655     0.49882139
H     -0.06313691     1.96257089    -0.90769119
H     -0.73391440     1.90776805     0.73496362
H     -0.20151593    -0.36618629    -2.11004880
H     -0.40880561    -3.28891889    -2.61459683
H     -0.83063778    -4.19898339    -1.15573070
H     -1.89584431    -2.90840821    -1.73580468
H      1.30189461    -3.60082610    -0.19747419
H     -0.39594437    -3.07495687     1.28851118
H      0.96417317    -0.64013610     1.83258809
H     -0.79711610    -0.66808329     1.92416902
      18
Molecule       8140 -1788.12525500   CC1=CC2(C)OC2C1
C      0.05886777     1.50988161     0.08047430
C     -0.03218597     0.01981946     0.00437520
C     -0.17368119    -0.73374745    -1.09232402
C     -0.12952208    -2.19392009    -0.76273509
C     -0.79391295    -3.22910156    -1.62461362
O      1.14306355    -2.57996215    -0.17014819
C      0.05171587    -2.26634911     0.69942777
C      0.07777335    -0.84770194     1.25111661
H      1.03209847     1.82565801     0.47762321
H     -0.07128158     1.97245792    -0.90155903
H     -0.70078134     1.92114753     0.75764284
H     -0.27276787    -0.35787905    -2.10455612
H     -0.33101203    -3.26255397    -2.61726384
H     -0.70096690    -4.22047982    -1.17466158
H     -1.85646021    -2.99987412    -1.75867960
H     -0.31449722    -3.09185173     1.30557038
H      0.99891071    -0.64452565     1.81163952
H     -0.75895382    -0.67116954     1.94059858
      18
Molecule       8141 -1784.84024293   CC1=CC2(O)CC2C1
C      0.04395002     1.50808367     0.07939693
C     -0.01769103     0.01579450    -0.00379255
C     -0.08446826    -0.73763741    -1.10650039
C     -0.05612329    -2.20052063    -0.79590202
O     -0.88394395    -3.07520259    -1.50312647
C      1.21751050    -2.70712954    -0.15395394
C      0.04501032    -2.27891184     0.71037954
C      0.01843221    -0.85180581     1.24662060
H      0.98144018     1.84582352     0.53977771
H     -0.03179342     1.97080355    -0.90838700
H     -0.76733131     1.90284108     0.70485202
H     -0.12629761    -0.36114871    -2.12336713
H     -0.41436314    -3.35197094    -2.29694127
H      1.39249455    -3.77763410    -0.20283449
H      2.10895482    -2.08862900    -0.19741095
H     -0.48395703    -3.06154657     1.24007644
H      0.89436522    -0.62424438     1.86933601
H     -0.86146887    -0.66748878     1.87843535
      17
Molecule       8142 -1680.55256175   CC1=NC2(C)CC2O1
C      0.05855656     1.44235535    -0.01761838
C     -0.03416684    -0.04292666     0.01590060
N     -1.08992294    -0.74429378     0.15892629
C     -0.68707867    -2.13583918     0.09155094
C     -1.44417220    -3.10260940     0.96119823
C     -0.08334298    -2.54719527    -1.24080038
C      0.81619745    -2.08401229    -0.12869860
O      1.15487747    -0.70749145    -0.12527523
H      0.79124788     1.79432081     0.71513101
H      0.39292364     1.78425474    -1.00255262
H     -0.91844518     1.87285244     0.19987063
H     -2.49063768    -3.16159605     0.64512266
H     -1.01269838    -4.10605482     0.89847104
H     -1.42569990    -2.78331362     2.00798649
H     -0.05622575    -3.61023513    -1.45663151
H     -0.23147181    -1.90275959    -2.10115329
H      1.57649790    -2.70973185     0.32144751
      16
Molecule       8143 -1566.17954838   CC12CC1N=C(N)O2
C     -0.00864248     1.49388017    -0.07826974
C      0.05688562     0.00115003     0.03527782
C     -0.82646507    -0.83400017     0.92457866
C      0.68222904    -0.85802460     1.11850145
N      1.40682938    -1.90846557     0.44664122
C      1.18857298    -1.72190114    -0.80088162
N      1.57104008    -2.53269214    -1.83616761
O      0.44953087    -0.64008861    -1.18294809
H      0.94657800     1.90362778    -0.42184183
H     -0.78892398     1.80489945    -0.78150061
H     -0.24069076     1.93233785     0.89611595
H     -1.41118743    -0.29011808     1.65932686
H     -1.30213111    -1.71919190     0.51502127
H      1.11768026    -0.46671057     2.03109500
H      2.31042541    -3.17351862    -1.59101835
H      1.70123759    -2.06155153    -2.71901382
      20
Molecule       8144 -1972.96820925   CC1=CC2CC2(C)C1
C      0.03381479     1.48777335     0.01668721
C     -0.01886752    -0.00643215    -0.02972606
C     -0.03835215    -0.78760202    -1.11613148
C     -0.01051329    -2.23661589    -0.77147582
C      1.23343791    -2.69819560    -0.02907717
C      0.00547880    -2.29646516     0.75040597
C     -0.75258603    -3.34323896     1.53125993
C     -0.04590045    -0.84398104     1.23841612
H      0.94449764     1.84306324     0.51639883
H      0.01008395     1.92229235    -0.98663921
H     -0.81059272     1.89855850     0.58591566
H     -0.03109947    -0.42464883    -2.13875422
H     -0.55931935    -2.95717025    -1.36954919
H      1.46905478    -3.75819497    -0.05268903
H      2.09824029    -2.04161812    -0.04184045
H     -0.71424151    -4.31698842     1.03235401
H     -0.33431887    -3.47255167     2.53711965
H     -1.80773744    -3.06793588     1.64539733
H      0.78861135    -0.59876412     1.90974415
H     -0.96334913    -0.65123566     1.81511949
      18
Molecule       8145 -1785.40123640   CC1=CC2CC2(O)C1
C      0.03170451     1.47942645     0.05404240
C     -0.01268853    -0.01396689    -0.01677553
C     -0.04950261    -0.77517113    -1.11871251
C     -0.03271575    -2.23067739    -0.80736945
C      1.21188388    -2.73700678    -0.07717179
C      0.02023599    -2.30910718     0.71478401
O     -0.61056686    -3.31103907     1.45145302
C     -0.02245919    -0.87168748     1.23679407
H      0.94730604     1.83334489     0.54534967
H     -0.01058509     1.92918119    -0.94198132
H     -0.80684203     1.87503392     0.64235066
H     -0.05922974    -0.38820023    -2.13258719
H     -0.59941554    -2.94170530    -1.39854571
H      1.38276174    -3.80793489    -0.10322840
H      2.10445890    -2.11934576    -0.08862730
H     -1.55353387    -3.11278389     1.47451297
H      0.81727786    -0.64792294     1.90683089
H     -0.93599946    -0.70161263     1.82807737
      19
Molecule       8146 -1848.64226819   CC1=CC2NC2(C)C1
C      0.03443467     1.48918665     0.01349623
C     -0.03153976    -0.00354697    -0.03618939
C     -0.05004590    -0.78123592    -1.12491224
C     -0.03046818    -2.22354168    -0.75459588
N      1.20620003    -2.60517572     0.00065982
C     -0.04115291    -2.28655904     0.73370826
C     -0.73443997    -3.36007170     1.53098059
C     -0.05800530    -0.83955574     1.23456126
H      0.95467825     1.82970265     0.50528909
H      0.00614920     1.92689348    -0.98812539
H     -0.79962995     1.90570660     0.59341641
H     -0.03082707    -0.42497910    -2.14862622
H     -0.50763797    -2.97720022    -1.37339639
H      1.29698906    -3.62106990    -0.03028705
H     -0.75312878    -4.30878636     0.98376087
H     -0.22587977    -3.53528838     2.48679435
H     -1.77037312    -3.08198351     1.75432632
H      0.80500311    -0.62717093     1.87763544
H     -0.95760175    -0.62884517     1.83084244
      18
Molecule       8147 -1787.95080737   CC1=CC2OC2(C)C1
C      0.04982743     1.49507020     0.01497429
C     -0.03058720     0.00341616    -0.03643551
C     -0.02891176    -0.77524030    -1.12593555
C     -0.02366077    -2.21518046    -0.74370811
O      1.14293614    -2.60058259     0.03179737
C     -0.06731753    -2.27933703     0.72960329
C     -0.68298719    -3.38624954     1.54040902
C     -0.09259824    -0.83357055     1.23242766
H      0.96165515     1.82432751     0.52952611
H      0.05078457     1.93266564    -0.98691886
H     -0.79323694     1.91976109     0.57505532
H      0.01100950    -0.42421192    -2.15031826
H     -0.41581354    -2.99410976    -1.39158288
H     -0.62304676    -4.33447127     1.00040579
H     -0.15798224    -3.50675190     2.49495756
H     -1.73414117    -3.17244437     1.76139706
H      0.75394765    -0.62861443     1.89971268
H     -1.00565491    -0.62326791     1.80638977
      17
Molecule       8148 -1681.46747055   CC1=NC2CC2(C)O1
C     -0.01772855     1.42779648     0.06065514
C     -0.02493155    -0.05499732    -0.07134027
N     -0.01085543    -0.72946305    -1.15503094
C      0.02325154    -2.11751321    -0.76390559
C      1.23805687    -2.55509227     0.03778376
C     -0.01300865    -2.13114695     0.75598066
C     -0.80424155    -3.00517647     1.68163968
O     -0.05246179    -0.74795209     1.10753342
H      0.90527905     1.76651629     0.54247363
H     -0.09485056     1.88104191    -0.92718374
H     -0.85204979     1.75796692     0.68723775
H     -0.49083869    -2.82363341    -1.40558805
H      1.45727375    -3.61744246     0.04828216
H      2.10463568    -1.90214470     0.05004223
H     -0.80025313    -4.03651366     1.31835321
H     -0.37680425    -3.00136326     2.69001973
H     -1.84266213    -2.66586379     1.74750544
      19
Molecule       8149 -1796.65122616   CC12CC(O)CC1N2
C      0.24947575     1.42513094    -0.24351064
C     -0.12892829     0.01015861     0.11302489
C     -1.60762167    -0.35861872     0.19848254
C     -1.66314366    -1.70879716     0.93774678
O     -1.64564124    -2.73655526    -0.06042712
C     -0.39101384    -1.73055021     1.82044265
C      0.60467743    -0.84360256     1.09320155
N      0.77990888    -1.05113473    -0.35351766
H      1.33576641     1.54338207    -0.23274250
H     -0.10374588     1.68313803    -1.24879132
H     -0.18912767     2.14303997     0.45920783
H     -2.14551496     0.40731188     0.77001710
H     -2.09230445    -0.44021987    -0.77997515
H     -2.57531732    -1.80366600     1.54070889
H     -1.58896188    -3.58632041     0.38909618
H     -0.60882452    -1.31127515     2.81091578
H     -0.03155196    -2.75540186     1.97840096
H      1.48798588    -0.49770222     1.62405957
H      0.25057672    -1.86555909    -0.65950942
      18
Molecule       8150 -1732.40429668   CC12CC(O)CC1O2
C      0.24767140     1.41158863    -0.26267455
C     -0.15263156     0.01841554     0.13934759
C     -1.61863743    -0.38951368     0.16091235
C     -1.67245254    -1.73791844     0.91416285
O     -1.73601543    -2.76717288    -0.06174863
C     -0.37509738    -1.78910647     1.77166394
C      0.57883300    -0.82797411     1.09537951
O      0.70313127    -1.04480154    -0.31535019
H      1.32961404     1.54046971    -0.17783878
H     -0.03693556     1.61103564    -1.30170519
H     -0.24641615     2.15847485     0.36813623
H     -2.20197981     0.37531708     0.68652188
H     -2.03919540    -0.50606160    -0.84181613
H     -2.55968333    -1.78633596     1.56199071
H     -1.67579788    -3.61340816     0.39247390
H     -0.57057100    -1.45098586     2.79697366
H      0.02200737    -2.80865563     1.83035753
H      1.48509082    -0.49744597     1.59979281
      20
Molecule       8151 -1917.05711556   CC12CC1CC(O)C2
C     -0.30180631     1.46208893     0.13200239
C      0.11788934     0.02227082    -0.04315211
C     -0.69819598    -1.08190676     0.58944285
C      0.70554856    -0.80707300     1.08270075
C      1.83154766    -1.66019412     0.52027767
C      1.62684129    -1.66136231    -1.01566744
O      0.80926317    -2.74506227    -1.46261703
C      0.87313716    -0.35165549    -1.31691854
H      0.55338812     2.14302603     0.04014495
H     -1.04013504     1.75724956    -0.62345462
H     -0.75550687     1.62615070     1.11480845
H     -1.51151435    -0.77327962     1.23902687
H     -0.88272961    -1.98687800     0.02307189
H      0.82696944    -0.38538382     2.07543273
H      2.79945190    -1.20410475     0.76311836
H      1.85268969    -2.68385574     0.91580553
H      2.59070058    -1.69599969    -1.54256632
H      1.22553332    -3.56374217    -1.17443553
H      0.22756836    -0.48200649    -2.19148409
H      1.59339149     0.44111557    -1.55410942
      19
Molecule       8152 -1791.07078445   CC12CN1CC(O)C2
C     -0.21861655     1.45057863     0.14145332
C      0.05383524    -0.01955250    -0.05926905
C     -0.76257399    -1.05846254     0.62506276
N      0.61647238    -0.78275831     1.07979670
C      1.61556147    -1.71009840     0.52783722
C      1.44132064    -1.78511170    -1.00953193
O      0.58313086    -2.84636083    -1.43213839
C      0.75162847    -0.45283954    -1.34678584
H      0.70064012     2.03891253     0.03865666
H     -0.93694801     1.81927370    -0.59978231
H     -0.62944728     1.63560987     1.13720259
H     -1.52886010    -0.75040314     1.33210688
H     -0.95909325    -1.98705659     0.09939386
H      2.60799668    -1.31136901     0.77055806
H      1.53190598    -2.69764733     0.99694313
H      2.41283197    -1.87649372    -1.51485267
H      0.97531808    -3.67633641    -1.14212265
H      0.07106027    -0.57759917    -2.19328221
H      1.49826041     0.29926751    -1.62608905
      20
Molecule       8153 -1912.82330917   CC1CC2(C)CC2O1
C      0.17332539     1.55625322     0.10069357
C      0.08681672     0.04374036     0.00550978
C      0.74345787    -0.59280796    -1.24015109
C      1.25066442    -1.94535354    -0.72407292
C      0.86785138    -3.20641970    -1.46082904
C      2.53981234    -1.89207424     0.07957421
C      1.20447922    -1.81709921     0.77438812
O      0.76926992    -0.53259377     1.13214855
H      1.21738292     1.88270786     0.06448149
H     -0.36785502     2.02291044    -0.72856395
H     -0.26466949     1.90934265     1.03848298
H     -0.97083813    -0.26639055     0.04511891
H      0.02015840    -0.71761393    -2.05154398
H      1.55883825     0.03561363    -1.61711742
H      1.34158509    -3.25023108    -2.44870052
H      1.18022187    -4.09841121    -0.90825926
H     -0.21674162    -3.26834309    -1.60898690
H      3.11025717    -2.81198175     0.16862194
H      3.13264741    -0.98339143     0.05652762
H      0.86490395    -2.61419077     1.43029828
      18
Molecule       8154 -1724.85347524   CC1CC2(O)CC2O1
C      0.18322127     1.57264272     0.10806926
C      0.06982382     0.06344700    -0.00152197
C      0.72289639    -0.57567406    -1.24885903
C      1.21732707    -1.92809345    -0.72353725
O      0.79809738    -3.09793089    -1.35640679
C      2.49940908    -1.92585953     0.08390925
C      1.14906601    -1.82130466     0.76616911
O      0.73742964    -0.53325857     1.12807202
H      1.23283567     1.88142304     0.07523816
H     -0.34948639     2.05663944    -0.71657892
H     -0.24872258     1.92356332     1.04944536
H     -0.99116667    -0.23147512     0.03020106
H     -0.00026787    -0.72937484    -2.05336041
H      1.53880758     0.04850398    -1.63179008
H      1.39851578    -3.27098913    -2.08971142
H      3.01337269    -2.87777455     0.17365368
H      3.13079715    -1.04348769     0.07290328
H      0.78702919    -2.63002928     1.39295866
      22
Molecule       8155 -2100.49695864   CC1CC2CC2(C)C1
C      0.01468724     1.56240727    -0.02067274
C      0.07012581     0.03616897    -0.02750876
C      0.88585190    -0.57741218    -1.19430473
C      1.33255145    -1.94898022    -0.69052294
C      2.55971950    -1.99950754     0.18928506
C      1.19001180    -1.98047783     0.82290739
C      0.69099732    -3.19651304     1.56771727
C      0.67777535    -0.59660579     1.24943168
H      1.02052294     1.98973416     0.06997300
H     -0.42900955     1.95072004    -0.94397020
H     -0.58257026     1.93834652     0.81716769
H     -0.95510073    -0.34827871    -0.11785924
H      0.28627661    -0.65160332    -2.10681472
H      1.74826932     0.05803048    -1.43666135
H      1.09677448    -2.82749703    -1.28246945
H      3.11677711    -2.93117689     0.22352816
H      3.18057834    -1.10972416     0.25704087
H      1.04359240    -4.12122650     1.09894307
H      1.03938488    -3.20135499     2.60779010
H     -0.40510675    -3.23017513     1.58720658
H      1.49330278     0.02758971     1.63783500
H     -0.06547596    -0.67391313     2.04975421
      20
Molecule       8156 -1914.95307631   CC1CC2CC2(C)O1
C      0.13573829     1.52125270     0.06574503
C      0.07012762     0.00883751    -0.05140006
C      0.82507968    -0.60455205    -1.25391827
C      1.33454062    -1.93129010    -0.69890125
C      2.54303223    -1.87873380     0.22277196
C      1.14884289    -1.86313583     0.79326140
C      0.60216898    -2.96205212     1.66254726
O      0.67063442    -0.57327760     1.11592249
H      1.17710534     1.85501068     0.11224803
H     -0.34428491     1.99282786    -0.79777382
H     -0.37513268     1.86164694     0.97077139
H     -0.98505829    -0.30872098    -0.09659376
H      0.16177934    -0.74596297    -2.11193578
H      1.64496826     0.04858988    -1.57572628
H      1.14226674    -2.84659894    -1.24698078
H      3.13124295    -2.78528037     0.32743621
H      3.11090366    -0.95521832     0.26997290
H      1.00513348    -3.93319010     1.35988424
H      0.87109141    -2.79569607     2.71108327
H     -0.49027820    -3.00577009     1.59702791
      20
Molecule       8157 -1912.95069360   CC1CC2CC2(O)C1
C      0.04131498     1.56536935     0.01779158
C      0.06036676     0.03872991    -0.00898477
C      0.84355467    -0.57445394    -1.20195024
C      1.27321340    -1.96148887    -0.73205561
C      2.52060082    -2.04932452     0.13243176
C      1.17845739    -1.99645736     0.78489766
O      0.80270714    -3.13902527     1.49546966
C      0.67061772    -0.62553711     1.25081365
H      1.05772388     1.96682843     0.10657691
H     -0.39864567     1.97463728    -0.89819402
H     -0.54088301     1.94537177     0.86417434
H     -0.97509428    -0.31987351    -0.09126693
H      0.22526127    -0.61870520    -2.10369999
H      1.71387942     0.04852773    -1.44858584
H      1.01481514    -2.83624450    -1.31838713
H      3.02307543    -3.01013921     0.16017221
H      3.17736255    -1.18594561     0.19728707
H     -0.15264135    -3.23770780     1.41615051
H      1.48735652    -0.01604773     1.65886051
H     -0.06392569    -0.74388615     2.05342708
      20
Molecule       8158 -1920.54167564   CC1CC2OC2(C)C1
C      0.70350406     1.42976505     0.10171256
C     -0.11102671     0.14500132    -0.09431702
C      0.40991483    -0.71302578    -1.28640270
C      1.26477654    -1.78748173    -0.65049300
O      2.22318597    -1.27898984     0.29314039
C      0.99980393    -1.85743298     0.79397894
C      1.15337198    -3.09033732     1.64169116
C     -0.03765543    -0.80041384     1.14034256
H      1.75385797     1.19428636     0.28909424
H      0.64663562     2.06864738    -0.78664135
H      0.32265091     2.00811031     0.95083615
H     -1.15240117     0.42877244    -0.27649364
H     -0.41570876    -1.19269205    -1.82662986
H      0.96656818    -0.11169691    -2.01312645
H      1.59825571    -2.64825657    -1.22703408
H      1.91782720    -3.75130540     1.22556090
H      1.45344088    -2.82472307     2.66149669
H      0.20852255    -3.64084384     1.70463374
H      0.21906516    -0.25891994     2.05763831
H     -0.99922752    -1.29776064     1.31780092
      18
Molecule       8159 -1728.19998324   CC1OC2CC2(C)O1
C      0.17928764     1.51706267     0.01862217
C      0.09241862     0.01028944    -0.02273557
O      0.84815550    -0.50626903    -1.11442903
C      1.26719635    -1.78728386    -0.70981443
C      2.51122694    -1.82806519     0.15546386
C      1.12964230    -1.84226796     0.77881830
C      0.59184316    -2.98169884     1.59631057
O      0.65821571    -0.55790246     1.15161371
H      1.22316585     1.82409516     0.11647136
H     -0.23539371     1.93890382    -0.90036689
H     -0.38947344     1.89927412     0.87003990
H     -0.95483516    -0.33005535    -0.12047749
H      1.00593097    -2.59803444    -1.38228548
H      3.08375241    -2.75061084     0.16986065
H      3.08466331    -0.91209614     0.23474440
H      0.95937439    -3.93820605     1.21312016
H      0.91016767    -2.89149734     2.64015969
H     -0.50265409    -2.99690308     1.57386961
      18
Molecule       8160 -1729.39601629   OC1CC2CC2(O)C1
O     -0.66629910     1.14052814     0.86523806
C     -0.02290459     0.11651766     0.10651967
C      0.89471620    -0.78326413     0.97953317
C      0.02059312    -1.93510781     1.44381756
C     -1.34388552    -1.60006617     2.02899061
C     -1.22903886    -1.95721869     0.58176251
O     -1.86331833    -3.13528869     0.18601451
C     -1.12159880    -0.82085536    -0.42757125
H      0.01910006     1.65732400     1.30094536
H      0.54350557     0.57488071    -0.71596627
H      1.72553971    -1.16482937     0.37282910
H      1.33895975    -0.20278414     1.79850849
H      0.48601186    -2.86278190     1.75800060
H     -1.78521808    -2.36564067     2.65743095
H     -1.56710322    -0.57588743     2.30261076
H     -1.37064145    -3.50420665    -0.55607148
H     -2.05647700    -0.27396241    -0.57879926
H     -0.81687471    -1.23661531    -1.39717546
      18
Molecule       8161 -1797.46385092   CC12CC(C1)CC2=O
C     -0.03436683     1.54624048     0.02504670
C      0.04137250     0.04196352     0.03303597
C      0.97889404    -0.80357381    -0.90553448
C      0.69829744    -1.93212251     0.12574400
C      0.66854263    -0.80802660     1.19878450
C     -0.80126439    -2.20259627    -0.09599170
C     -1.26049043    -0.73039336    -0.16059361
O     -2.36794941    -0.29095896    -0.32302733
H      0.95145802     1.99806947     0.17144821
H     -0.44162161     1.90787069    -0.92467230
H     -0.69875852     1.90418004     0.81818073
H      0.67070545    -0.95574924    -1.94453117
H      2.00825951    -0.43843201    -0.86726234
H      1.35634222    -2.79456783     0.22096917
H      1.66490685    -0.44335670     1.46081665
H      0.07362613    -0.96431678     2.10393609
H     -1.02913435    -2.73085504    -1.02720676
H     -1.28794057    -2.73458027     0.72758750
      17
Molecule       8162 -1683.43534025   CC12CC(C1)NC2=O
C     -0.02766291     1.54534991     0.01869227
C      0.05043916     0.04203013     0.00905589
C      0.98997367    -0.80141530    -0.92323429
C      0.60822164    -1.92182163     0.07492636
C      0.64350388    -0.83218245     1.18517154
N     -0.83575635    -2.05072967    -0.23244186
C     -1.27516057    -0.72712063    -0.16740496
O     -2.40604591    -0.31002785    -0.19237568
H      0.95243502     1.99529597     0.20456174
H     -0.40102865     1.91962910    -0.93994975
H     -0.72049922     1.88944891     0.79275631
H      0.69591337    -0.94063760    -1.96583695
H      2.03383831    -0.48909601    -0.84394026
H      1.13080103    -2.87429852     0.13663443
H      1.65145558    -0.51743249     1.46811133
H      0.02411944    -0.99030040     2.07260329
H     -1.39876541    -2.76958496     0.19995640
      17
Molecule       8163 -1672.49534017   CC12CC(C1)OC2=N
C     -0.02721950     1.55304152     0.02873731
C      0.03017433     0.04853769     0.03073811
C      0.93483225    -0.81462893    -0.93151898
C      0.56733778    -1.90530711     0.09517321
C      0.65113287    -0.82265362     1.19041853
O     -0.87394304    -2.03951768    -0.09802580
C     -1.26437528    -0.71731207    -0.14523313
N     -2.43173618    -0.27107556    -0.29958967
H      0.96806832     1.98717589     0.16394893
H     -0.44228899     1.91979461    -0.91471275
H     -0.67673466     1.91316889     0.83205660
H      0.60264709    -0.96120664    -1.96157663
H      1.98368024    -0.51420937    -0.89230449
H      1.01761108    -2.89326337     0.15163967
H      1.67314620    -0.52298852     1.43033835
H      0.06017390    -0.97655429     2.09591983
H     -3.10388666    -1.03517720    -0.39231899
      16
Molecule       8164 -1621.47191773   CC12CC(C1)OC2=O
C     -0.01720707     1.56158908     0.02980564
C      0.05443031     0.05782218     0.03384002
C      0.95317949    -0.80988150    -0.92744356
C      0.57602332    -1.89869067     0.09794509
C      0.66157119    -0.81807540     1.19526884
O     -0.86630237    -2.02784638    -0.10067878
C     -1.25441673    -0.71061540    -0.14894019
O     -2.37857900    -0.33818527    -0.30185998
H      0.97265251     2.00649567     0.16761641
H     -0.43077475     1.92545910    -0.91581081
H     -0.67100163     1.91870033     0.83146255
H      0.62267976    -0.95434580    -1.95846681
H      2.00436728    -0.51672446    -0.88735870
H      1.02168582    -2.88822745     0.15534906
H      1.68432298    -0.52571826     1.44235132
H      0.06544343    -0.97000465     2.09785299
      16
Molecule       8165 -1606.99652930   CC12CC(CC1=O)O2
C     -0.10243831     1.53333404    -0.00277960
C      0.01565351     0.04225500    -0.04010064
C      0.74663985    -0.79552866    -1.12593675
C     -0.28626359    -1.82416267    -0.62058355
C      0.17969526    -2.17564513     0.80338279
C      0.42735202    -0.71477665     1.24153932
O      0.81787559    -0.27273628     2.28552665
O     -1.21040192    -0.71660125    -0.35655494
H      0.86258802     1.97281616     0.26691982
H     -0.41740241     1.93064812    -0.97087501
H     -0.82945555     1.83467194     0.75708548
H      0.51287257    -0.42863261    -2.12657857
H      1.81374124    -1.00734794    -1.01359283
H     -0.70315099    -2.60828247    -1.25044043
H     -0.60932598    -2.64534780     1.39548807
H      1.08671288    -2.78345370     0.86828006
      17
Molecule       8166 -1662.81914415   CC12CN(C1)CC2=O
C     -0.05330230     1.55771875     0.02672320
C      0.03581544     0.05519736     0.02749104
C      0.96196863    -0.81687319    -0.88325769
N      0.73568845    -1.93833559     0.11221185
C      0.66960622    -0.83316145     1.14858127
C     -0.71780452    -2.18743990    -0.09892633
C     -1.25423248    -0.73884095    -0.16450707
O     -2.37437745    -0.33427496    -0.32252000
H      0.92773602     2.02059629     0.17130200
H     -0.46877308     1.91841091    -0.91974183
H     -0.71909199     1.90445419     0.82359889
H      0.65421350    -1.03353022    -1.91057031
H      2.00645551    -0.49578951    -0.86076910
H      1.67733803    -0.51413317     1.42652124
H      0.08519710    -1.06522919     2.04392282
H     -0.89627297    -2.73909916    -1.02632374
H     -1.14924622    -2.75318662     0.73175680
      15
Molecule       8167 -1499.16592965   NC12CC(C1)OC2=O
N     -0.09552860     1.49350471     0.05083844
C     -0.05647474     0.06467052     0.02297852
C      0.33979837    -0.80354290     1.27054388
C     -0.33778614    -1.89357837     0.41365768
C     -1.34968472    -0.82399628    -0.04852200
O      0.56304396    -1.99836881    -0.73851417
C      0.77718773    -0.67749772    -1.03327651
O      1.46541264    -0.27074559    -1.92106145
H      0.85059926     1.85561473     0.14812742
H     -0.42495448     1.84016539    -0.84752154
H      1.39982861    -0.93252246     1.50037860
H     -0.23106436    -0.52443604     2.15747892
H     -0.59550975    -2.89036785     0.75920798
H     -2.07584362    -0.54677375     0.71716723
H     -1.82770448    -0.97159605    -1.01951932
      16
Molecule       8168 -1613.94180410   OC12CC(C1)CC2=O
O      0.03792677     1.41275562     0.01571967
C     -0.02835245     0.04194099     0.05232547
C      0.30159777    -0.83389869     1.31394498
C     -0.43962283    -1.92846581     0.49274087
C     -1.35792639    -0.78971313    -0.03811960
C      0.52288783    -2.15756652    -0.69614528
C      0.80195035    -0.67974449    -0.99034995
O      1.49186699    -0.14102183    -1.81916204
H      0.63896387     1.63204774    -0.71462994
H      1.35083012    -0.99445381     1.57762700
H     -0.26631501    -0.49683869     2.18328174
H     -0.85682190    -2.80840214     0.97604985
H     -2.08370919    -0.44846348     0.70260184
H     -1.83269122    -0.90969001    -1.01607636
H      1.43882721    -2.69575370    -0.43285070
H      0.06330267    -2.65911310    -1.55355344
      15
Molecule       8169 -1499.82104954   OC12CC(C1)NC2=O
O      0.05505354     1.41203905     0.03541437
C     -0.00993356     0.04267692     0.07587719
C      0.30931395    -0.83318555     1.33167052
C     -0.35531402    -1.91519871     0.43822700
C     -1.33444828    -0.80958084    -0.05494199
N      0.64553614    -2.00149684    -0.66040329
C      0.82212508    -0.67498054    -0.99588702
O      1.42659841    -0.15177589    -1.90362524
H      0.59570989     1.62983771    -0.74094483
H      1.35445833    -0.98338031     1.60908967
H     -0.30031049    -0.55677249     2.19398446
H     -0.67506757    -2.88119928     0.81798515
H     -2.08674068    -0.52271886     0.68282147
H     -1.77905105    -0.92907583    -1.04639840
H      0.60925407    -2.71797877    -1.37049160
      15
Molecule       8170 -1488.57294231   OC12CC(C1)OC2=N
O      0.04437926     1.41295123     0.00824488
C     -0.01576079     0.04408362     0.03804113
C      0.34873564    -0.84727708     1.28454440
C     -0.35730056    -1.90122261     0.40498747
C     -1.34162073    -0.80187321    -0.04830014
O      0.55140985    -2.00750413    -0.75106861
C      0.78916219    -0.68880709    -1.00767533
N      1.50044028    -0.14216282    -1.89095346
H      0.63248505     1.64124136    -0.72910096
H      1.40259942    -1.00812750     1.52003176
H     -0.22380462    -0.57159869     2.17130383
H     -0.64046623    -2.89691733     0.73018131
H     -2.06116994    -0.52225737     0.72254826
H     -1.82109080    -0.92154126    -1.02182201
H      1.96387760    -0.81441767    -2.50145385
      14
Molecule       8171 -1436.52981699   OC12CC(C1)OC2=O
O      0.05491357     1.43206522     0.09209886
C     -0.01347461     0.06341251     0.09411403
C      0.34119625    -0.86094141     1.31735693
C     -0.35525718    -1.88971315     0.40138089
C     -1.33599423    -0.77993783    -0.03316318
O      0.56633132    -1.96671890    -0.74823387
C      0.80867829    -0.64875065    -0.96976995
O      1.51276372    -0.17554560    -1.81501582
H      0.64851447     1.68129913    -0.63222435
H      1.39287962    -1.02880153     1.55839968
H     -0.23867661    -0.61080802     2.20719287
H     -0.64153826    -2.89355305     0.69652084
H     -2.06687232    -0.52273663     0.73515480
H     -1.80380200    -0.87430479    -1.01530474
      15
Molecule       8172 -1479.22116869   OC12CN(C1)CC2=O
O      0.05179714     1.42531790    -0.00646054
C     -0.02023079     0.05812268     0.04899981
C      0.28954023    -0.84463174     1.29032524
N     -0.44822208    -1.92772604     0.52791030
C     -1.31987768    -0.81271892    -0.01586855
C      0.48206087    -2.14239042    -0.62348170
C      0.80332301    -0.68687507    -0.98386266
O      1.49671432    -0.17666420    -1.82574478
H      0.65226075     1.63711927    -0.74053179
H      1.32718874    -1.07420576     1.54748155
H     -0.27353867    -0.55353390     2.17910500
H     -2.06676534    -0.51798133     0.72373638
H     -1.79019604    -1.01239951    -0.98255206
H      1.36673979    -2.70761715    -0.31741715
H     -0.01263669    -2.68033778    -1.43693074
      20
Molecule       8173 -1953.26566694   CC1=CC2CC1(C)C2
C      0.02139834     1.45596579     0.03893308
C      0.00649298    -0.03294698    -0.00557974
C     -0.01266925    -0.88707708    -1.03416098
C     -0.01890035    -2.26559085    -0.36190381
C      1.06097889    -2.03911313     0.74805375
C      0.01069352    -0.97288726     1.23069405
C      0.03135096    -0.37626851     2.62010264
C     -1.07015124    -2.01843979     0.77090550
H      0.90965802     1.83806876     0.55883326
H      0.01374170     1.88013746    -0.96931671
H     -0.84689082     1.85505779     0.57937854
H     -0.02206273    -0.68516380    -2.09667143
H     -0.03426560    -3.15634666    -0.98910440
H      1.16402338    -2.88238555     1.44050750
H      2.04121253    -1.67360928     0.43081724
H      0.92314838     0.24100521     2.77870012
H     -0.84528875     0.25724901     2.79799100
H      0.03246842    -1.16068079     3.38396604
H     -2.04968593    -1.63392047     0.47468476
H     -1.17466287    -2.85969130     1.46559382
      18
Molecule       8174 -1763.93225493   CC1=CC2CC1(C)O2
C      0.04557534     1.46266814     0.02248155
C      0.01964303    -0.02433207    -0.01621777
C     -0.03485313    -0.90265292    -1.02106609
C     -0.03049151    -2.24091227    -0.26459120
C      1.12132593    -2.02172162     0.75554570
C      0.04902204    -0.97855913     1.21539840
C     -0.07693992    -0.44001156     2.61258778
O     -0.97049422    -1.96895815     0.82839605
H      0.95038123     1.83805968     0.51816131
H      0.01338735     1.88763521    -0.98459879
H     -0.80599534     1.86434983     0.58652824
H     -0.06970216    -0.74809576    -2.08991402
H     -0.20818107    -3.17553310    -0.79441914
H      1.22774588    -2.84681487     1.46525823
H      2.08667081    -1.66299249     0.39108151
H      0.74279898     0.25103458     2.83450399
H     -1.02147074     0.10018467     2.73427775
H     -0.05152225    -1.25288042     3.34291160
      18
Molecule       8175 -1768.05875720   CC1=CC2CC1(O)C2
C      0.01033800     1.46357323     0.04469979
C     -0.00628264    -0.02238223    -0.02444785
C     -0.01512751    -0.89100110    -1.03953357
C     -0.00996089    -2.25881003    -0.34080878
C      1.06351110    -2.00712642     0.77636694
C      0.00117477    -0.95776386     1.21310499
O      0.08610708    -0.40275835     2.48785132
C     -1.07776546    -2.01649766     0.78056059
H      0.87517308     1.82400744     0.61521985
H      0.04561005     1.90917152    -0.95325367
H     -0.88048425     1.85891186     0.55275176
H     -0.01848351    -0.71018165    -2.10586649
H     -0.00823159    -3.16169093    -0.94733790
H      1.16071741    -2.83425440     1.48636055
H      2.04093890    -1.63363451     0.46379283
H     -0.67314665     0.17444831     2.62235294
H     -2.05878783    -1.64867174     0.46899967
H     -1.16765931    -2.84506993     1.49005865
      20
Molecule       8176 -1911.01294436   CC12CC(C1)CC2O
C     -0.05993099     1.51052034     0.04333884
C      0.01720955     0.00179278     0.04338042
C      0.96215778    -0.80359543    -0.90246129
C      0.71975735    -1.93925343     0.13193829
C      0.67236419    -0.81509674     1.20354870
C     -0.77497135    -2.23590381    -0.08805105
C     -1.30630377    -0.76516481    -0.14773459
O     -2.20007511    -0.42017847     0.90077576
H      0.92078747     1.96040243     0.22951216
H     -0.42299757     1.88707496    -0.92077896
H     -0.75061118     1.85938934     0.81704666
H      0.64495596    -0.96776553    -1.93832663
H      1.98432052    -0.41716343    -0.88169220
H      1.39391105    -2.79173083     0.21971617
H      1.66497875    -0.43507342     1.45841703
H      0.07922229    -0.97800878     2.10625983
H     -0.96448794    -2.79623364    -1.00907776
H     -1.22913222    -2.77636058     0.74848591
H     -1.75951031    -0.52872257    -1.12214396
H     -3.00500760    -0.93491421     0.79046057
      18
Molecule       8177 -1723.64175446   CC12CC(CC1O)O2
C     -0.06248173     1.49748322     0.02812816
C      0.03765792     0.00122810    -0.01323292
C      0.74573972    -0.80795295    -1.12728813
C     -0.29590109    -1.83022417    -0.63319415
C      0.18631169    -2.20597172     0.78071480
C      0.46566162    -0.74911705     1.27400358
O      1.82256837    -0.45448168     1.55867041
O     -1.20064436    -0.71560308    -0.34093332
H      0.90625550     1.92204993     0.30775827
H     -0.36046364     1.90136041    -0.94305915
H     -0.80159235     1.80977054     0.77384591
H      0.50172334    -0.41959864    -2.11694059
H      1.80924171    -1.02863791    -1.02209910
H     -0.73003807    -2.60126568    -1.26936103
H     -0.59648336    -2.71028028     1.35156705
H      1.09395826    -2.81652723     0.78851285
H     -0.18374793    -0.46406381     2.11164378
H      2.06546239    -0.90051853     2.37517852
      22
Molecule       8178 -2096.26377976   CC1CC2CC1(C)C2
C     -0.09279686     1.53617634     0.01632497
C      0.06653558     0.01631598     0.03024946
C      1.00792522    -0.55428560    -1.08688327
C      1.98278379    -1.36051222    -0.20955136
C      2.28805566    -0.35685961     0.93491747
C      0.77935713    -0.58314347     1.27646449
C      0.20175930    -0.27715315     2.64002403
C      1.01793075    -2.04976832     0.79414848
H      0.86816774     2.04856293     0.13502080
H     -0.52531750     1.87010062    -0.93308313
H     -0.75577121     1.87962718     0.81764195
H     -0.93209372    -0.43111589    -0.05267247
H      0.47526822    -1.17932116    -1.81018411
H      1.51476635     0.24171736    -1.64332837
H      2.77538801    -1.91196466    -0.71666000
H      2.94694687    -0.77616224     1.70009904
H      2.62481404     0.64961262     0.66834820
H      0.22623102     0.79667391     2.85670850
H     -0.84326536    -0.60346294     2.70876995
H      0.76163129    -0.78679212     3.43141481
H      0.16269777    -2.60529591     0.39418165
H      1.54164647    -2.65257006     1.54092123
      20
Molecule       8179 -1909.59791050   CC1CC2CC1(C)O2
C     -0.08323944     1.56423878    -0.01473558
C      0.07494289     0.04586785     0.02534964
C      1.02475817    -0.56773040    -1.05678834
C      1.95024372    -1.33836547    -0.09481983
C      2.29817632    -0.30341048     0.99142908
C      0.79237128    -0.54545261     1.27460537
C      0.15647060    -0.40321239     2.62848059
O      0.99524980    -1.93585728     0.83570471
H      0.88159439     2.07778441     0.05838228
H     -0.55160232     1.88117294    -0.95241844
H     -0.71603043     1.92337730     0.80425463
H     -0.91412106    -0.41993452    -0.03575482
H      0.50754940    -1.23834402    -1.74632393
H      1.55617567     0.19099713    -1.64036002
H      2.67342252    -2.04354352    -0.50460362
H      2.92423543    -0.72817635     1.77732568
H      2.64675447     0.69036247     0.69837755
H      0.09077172     0.65165098     2.91394255
H     -0.85744079    -0.81785042     2.62144144
H      0.73809298    -0.93117258     3.38904463
      20
Molecule       8180 -1911.72265756   CC1CC2CC1(O)C2
C     -0.08411041     1.53449713     0.06233207
C      0.06793059     0.01556292     0.03940542
C      0.99906486    -0.56016840    -1.07924095
C      1.98180034    -1.36638627    -0.20371434
C      2.30383679    -0.35692973     0.93391849
C      0.79353444    -0.58703266     1.26202981
O      0.19754492    -0.23258325     2.46964959
C      1.02255276    -2.06123778     0.80473798
H      0.88513034     2.04162513     0.11602148
H     -0.58903250     1.88674311    -0.84351859
H     -0.67534900     1.85028180     0.92682805
H     -0.93169884    -0.42969463    -0.02306064
H      0.46235863    -1.18982991    -1.79487343
H      1.50315567     0.23255842    -1.64184749
H      2.77172004    -1.92127714    -0.70776510
H      2.95949036    -0.78420088     1.69835531
H      2.64256209     0.64707106     0.66592518
H      0.70322180    -0.62684754     3.18722365
H      0.16702371    -2.62043750     0.41393283
H      1.55688052    -2.65437598     1.55272352
      19
Molecule       8181 -1778.25892362   CC1CN2CC1(O)C2
C     -0.07250977     1.53894097     0.06718842
C      0.06070980     0.01873541     0.05178335
C      1.01212146    -0.58647425    -1.03250464
N      1.98886916    -1.39156130    -0.22709614
C      2.28592660    -0.40194804     0.87846822
C      0.78869640    -0.59215278     1.26604242
O      0.21590383    -0.24809201     2.48543426
C      1.03723807    -2.04113947     0.75706993
H      0.90176220     2.03602454     0.12427685
H     -0.56920520     1.89455516    -0.84176850
H     -0.66509928     1.86540559     0.92703541
H     -0.94197515    -0.41860814    -0.01578536
H      0.50193962    -1.23999055    -1.74446510
H      1.55183861     0.18046710    -1.59575057
H      2.98342451    -0.84086435     1.59776578
H      2.64907920     0.57459222     0.54858659
H      0.73060851    -0.65041776     3.19249495
H      0.21057706    -2.60120400     0.30961587
H      1.59233362    -2.67245809     1.45692720
      20
Molecule       8182 -1907.45057310   CC1OC2CC1(C)C2
C     -0.04124530     1.53549987    -0.01660905
C      0.08045198     0.02187663     0.05600830
O      0.94032707    -0.48060192    -0.99909102
C      1.88563149    -1.27036591    -0.26038790
C      2.28537524    -0.34743541     0.91290665
C      0.78337963    -0.58868706     1.29287186
C      0.20812080    -0.30004818     2.65880566
C      1.00300228    -2.04246226     0.74623059
H      0.91203453     2.03339388     0.18083920
H     -0.37378578     1.83106500    -1.01606812
H     -0.78021395     1.89797332     0.70605185
H     -0.91933618    -0.42122841    -0.06376683
H      2.59178287    -1.73679037    -0.94542830
H      2.96858450    -0.81782957     1.62328031
H      2.61894298     0.66320568     0.66836294
H      0.23758542     0.77092004     2.88793363
H     -0.83733807    -0.62452514     2.72312791
H      0.76725345    -0.82258707     3.44154456
H      0.13993578    -2.58093963     0.34507980
H      1.56944222    -2.67053125     1.43704328
      18
Molecule       8183 -1720.94785631   CC1OC2CC1(O)C2
C     -0.06061799     1.52711508    -0.00016447
C      0.06388553     0.01480735     0.04938668
O      0.91960352    -0.49652423    -0.99851151
C      1.87647363    -1.27393442    -0.25164627
C      2.27221321    -0.33923393     0.91759420
C      0.78481157    -0.59306667     1.28032788
O      0.32270861    -0.26495455     2.54919826
C      1.00383886    -2.05670170     0.75668713
H      0.90922925     2.01841741     0.10963496
H     -0.49294884     1.83863040    -0.95546611
H     -0.71618692     1.87538645     0.80484864
H     -0.93722921    -0.43195938    -0.05893682
H      2.59025902    -1.73629014    -0.92900994
H      2.95005894    -0.80658750     1.63340785
H      2.59532043     0.67345106     0.67307195
H     -0.60713663    -0.51156993     2.61021772
H      0.14647579    -2.60394343     0.35604547
H      1.57836233    -2.66672137     1.45531568
      18
Molecule       8184 -1726.85585796   OC1CC2CC1(O)C2
O     -0.14656291     1.37522814    -0.06695445
C     -0.01420116    -0.03821477     0.03375688
C      0.46443833    -0.58268782     1.41469750
C     -0.80289630    -1.37471128     1.80663627
C     -1.93053041    -0.36299068     1.46314248
C     -1.42793760    -0.63933267     0.00636355
O     -2.18095370    -0.37782940    -1.13008084
C     -1.16427420    -2.09163834     0.46903194
H      0.72622561     1.75886980    -0.19069178
H      0.58609847    -0.41960650    -0.80331669
H      1.35469456    -1.21413813     1.33697158
H      0.67713480     0.24038092     2.10354440
H     -0.78735423    -1.91393028     2.75226855
H     -2.93071641    -0.77120251     1.62040882
H     -1.85515714     0.65449799     1.85292389
H     -2.02527676     0.54929627    -1.35077863
H     -0.38725611    -2.66648522    -0.04492022
H     -2.08702007    -2.67140824     0.53503905
      17
Molecule       8185 -1593.47997534   OC1CN2CC1(O)C2
O      0.01023482     1.39252584     0.10653664
C     -0.00677946    -0.01977394     0.04714735
C      0.42802271    -0.64455112     1.39982196
N     -0.78939880    -1.41485078     1.81850137
C     -1.86286086    -0.39554320     1.49387570
C     -1.42560855    -0.61033016     0.01971743
O     -2.13424493    -0.21764154    -1.11314186
C     -1.14773906    -2.06356206     0.49431905
H     -0.49262173     1.70866914    -0.65350978
H      0.58289724    -0.37952975    -0.80833723
H      1.28096247    -1.32144446     1.31633946
H      0.65650924     0.13266967     2.13213982
H     -2.85011230    -0.80383670     1.72757032
H     -1.72730930     0.59024340     1.94254232
H     -3.04881663    -0.50493721    -1.02784240
H     -0.34632053    -2.64140232     0.02402309
H     -2.04691050    -2.67608414     0.60306252
      22
Molecule       8186 -2082.00111704   CC1(C)C2CCC12C
C     -0.03104917     1.52188981     0.03560014
C      0.05467496     0.00437999     0.04155018
C     -1.16969779    -0.63376084    -0.60000957
C      1.34183255    -0.74926799    -0.22764893
C      2.56744498    -0.01921367     0.32661329
C      1.91034025    -0.03045972     1.74242915
C      0.69160927    -0.78252561     1.17230072
C      0.01940422    -1.88072338     1.95159843
H      0.84402369     2.00464801     0.47400681
H     -0.13491529     1.89720004    -0.98952510
H     -0.90988477     1.86067644     0.59742700
H     -1.32088871    -0.22957726    -1.60759061
H     -1.07301706    -1.71848218    -0.69506498
H     -2.07903000    -0.42721221    -0.02300901
H      1.37282648    -1.52719731    -0.98413262
H      3.47369645    -0.62823826     0.29158880
H      2.79625773     0.95738125    -0.11267487
H      2.47211417    -0.64975306     2.44697034
H      1.71835124     0.93572459     2.22041183
H     -0.49463861    -1.47195285     2.83140303
H     -0.72395997    -2.42535204     1.36458527
H      0.75360113    -2.60918210     2.31588115
      20
Molecule       8187 -1896.32545772   CC1(C)C2CCC12O
C     -0.02646886     1.52522979     0.03333182
C      0.06003921     0.00914272     0.06693253
C     -1.18194886    -0.66485778    -0.49924654
C      1.34579180    -0.75750308    -0.23160986
C      2.57774129    -0.03448210     0.32039838
C      1.94932198    -0.05591089     1.75270419
C      0.71314485    -0.75661147     1.17970858
O     -0.01997194    -1.70413404     1.87365811
H      0.86043365     2.01477443     0.44138512
H     -0.15486754     1.87958794    -0.99614263
H     -0.89062183     1.87360528     0.61088612
H     -1.35197369    -0.34299415    -1.53289882
H     -1.09484628    -1.75318254    -0.48541288
H     -2.06971199    -0.40035839     0.08538519
H      1.35936492    -1.52653776    -0.99598294
H      3.48788340    -0.63548148     0.25834293
H      2.79186598     0.95325555    -0.09940771
H      2.50809516    -0.71455819     2.42526125
H      1.79258944     0.89944468     2.26387662
H      0.58568991    -2.38594341     2.18502237
      20
Molecule       8188 -1893.38620337   CC1(C)C2COC12C
C     -0.02639012     1.52662439     0.06028174
C      0.02990827     0.01184994     0.01304049
C     -1.19109098    -0.62956205    -0.62535501
C      1.32294929    -0.75293807    -0.27411438
C      2.49961053    -0.07744416     0.40841035
O      1.79081191    -0.03261993     1.67457412
C      0.69457735    -0.78108652     1.11266843
C      0.10269145    -1.82415157     2.00564658
H      0.76911935     1.93787080     0.68421964
H      0.05398893     1.95843188    -0.94408172
H     -0.98121557     1.85698998     0.48522212
H     -1.32952391    -0.25231193    -1.64526650
H     -1.10211310    -1.71820100    -0.69000566
H     -2.10150079    -0.39792584    -0.06069471
H      1.38425436    -1.51860191    -1.03747776
H      3.38673099    -0.71648715     0.48999651
H      2.79726987     0.91872049     0.05949131
H     -0.29815933    -1.35258979     2.91071430
H     -0.71402129    -2.35771932     1.51425653
H      0.86003827    -2.55110556     2.31535407
      20
Molecule       8189 -1890.21100546   CC1(C)C2OCC12C
C     -0.00371280     1.53312826     0.02034030
C      0.03262935     0.01691276     0.04013756
C     -1.17747926    -0.64312030    -0.60069026
C      1.32227351    -0.73509199    -0.17364260
O      2.45330117    -0.00261539     0.30202605
C      1.93137678    -0.06599067     1.65513278
C      0.65791895    -0.77752061     1.19308119
C     -0.01032150    -1.85140127     2.00484796
H      0.96661831     1.96123185     0.27832472
H     -0.26261945     1.89267488    -0.98199642
H     -0.75554680     1.92414028     0.71568682
H     -1.34030288    -0.23629647    -1.60465813
H     -1.05482862    -1.72581175    -0.70216210
H     -2.08935186    -0.46534759    -0.01871427
H      1.49214516    -1.48008786    -0.94519742
H      2.56863478    -0.70536134     2.27850307
H      1.83971109     0.92312325     2.11952100
H     -0.49629124    -1.42540542     2.89181594
H     -0.77932453    -2.38310260     1.43981813
H      0.71828271    -2.59209188     2.35409309
      18
Molecule       8190 -1702.99041783   CC1(C)C2OCC12O
C     -0.00078364     1.53331874     0.02565984
C      0.03820554     0.01886976     0.06942020
C     -1.19015294    -0.67071199    -0.50195751
C      1.32703528    -0.74424785    -0.17892741
O      2.46586291    -0.01949362     0.29982822
C      1.97110349    -0.07894247     1.66377267
C      0.68328755    -0.75563648     1.20092422
O     -0.03307450    -1.67863155     1.93438893
H      0.97258946     1.96496023     0.26820613
H     -0.26984155     1.87603023    -0.97967557
H     -0.74612262     1.93183097     0.72295666
H     -1.36607325    -0.33983101    -1.53112397
H     -1.08535603    -1.75872869    -0.50176829
H     -2.08118706    -0.43182780     0.08814772
H      1.48156479    -1.47906445    -0.96154662
H      2.60353462    -0.73896619     2.27295953
H      1.90548578     0.90663773     2.13794836
H      0.55277544    -2.40808068     2.16735850
      20
Molecule       8191 -1896.70510095   CC1(O)C2CCC12C
C     -0.03700443     1.55954827     0.04180582
C      0.07187910     0.05012127     0.06525515
O     -1.09963012    -0.57688363    -0.41382872
C      1.32508389    -0.73688575    -0.25037765
C      2.58093958    -0.05620494     0.29629800
C      1.94266208    -0.06337917     1.72335964
C      0.69492894    -0.76943205     1.16577270
C     -0.04334193    -1.85150549     1.90067557
H      0.84953801     2.05560415     0.44189179
H     -0.17608319     1.91662555    -0.98664964
H     -0.90408868     1.88208673     0.62709572
H     -1.15582623    -0.40146627    -1.35936223
H      1.29466066    -1.49855721    -1.02267055
H      3.46531903    -0.69509918     0.24152385
H      2.83772426     0.91820657    -0.13267294
H      2.49494773    -0.70533662     2.41433333
H      1.78586145     0.90439307     2.21093281
H     -0.51039726    -1.45378941     2.81082070
H     -0.83203230    -2.27845657     1.27891446
H      0.63631517    -2.65547286     2.20621483
      18
Molecule       8192 -1711.73162473   CC1(O)C2CCC12O
C     -0.04040342     1.57035792     0.00492291
C      0.07976775     0.06716955     0.10357100
O     -1.12050691    -0.60227480    -0.24841501
C      1.31898341    -0.74798325    -0.23229641
C      2.58387697    -0.07029635     0.30280011
C      1.98583535    -0.08439258     1.75039514
C      0.72216626    -0.72686843     1.20374421
O      0.01885124    -1.65171059     1.93626314
H      0.86070286     2.07682283     0.35870612
H     -0.20702203     1.87835152    -1.03479658
H     -0.88808655     1.92234318     0.60109615
H     -1.17231476    -0.66036244    -1.20808002
H      1.28270627    -1.50326266    -1.01074908
H      3.46621010    -0.70784423     0.21828208
H      2.82914961     0.91197621    -0.11411930
H      2.52643801    -0.77171737     2.40448693
H      1.86969554     0.87342042     2.26799949
H     -0.81595233    -1.78439230     1.46505266
      18
Molecule       8193 -1707.06609183   CC1(O)C2COC12C
C     -0.01851969     1.57411578     0.06174180
C      0.04299946     0.06605887     0.03426962
O     -1.12769477    -0.55832131    -0.43613117
C      1.29688023    -0.74440545    -0.29705732
C      2.50999483    -0.12319361     0.37179613
O      1.82222547    -0.06333353     1.65159561
C      0.69317057    -0.76496424     1.10524626
C      0.03515868    -1.79578297     1.95955924
H      0.82188076     1.99306668     0.61820107
H     -0.00843198     1.99180916    -0.95248189
H     -0.94496819     1.89219552     0.54994358
H     -1.18177148    -0.40836620    -1.38657646
H      1.29420087    -1.50198972    -1.07043530
H      3.37297503    -0.79656154     0.43348703
H      2.84196635     0.86433955     0.02924187
H     -0.32664430    -1.33743681     2.88717852
H     -0.81824350    -2.22559203     1.43193737
H      0.73537963    -2.59308654     2.22729032
      18
Molecule       8194 -1704.08291182   CC1(O)C2OCC12C
C     -0.02287617     1.55769083    -0.00092676
C      0.04618845     0.05077908     0.05628490
O     -1.10278108    -0.60894753    -0.42062272
C      1.31701515    -0.72831848    -0.18075489
O      2.45981513    -0.01253126     0.29274811
C      1.94360717    -0.07422955     1.65125536
C      0.65819103    -0.75937320     1.19288013
C     -0.07245289    -1.81870977     1.96422790
H      0.93815548     2.00653722     0.25684524
H     -0.27170525     1.88314796    -1.01880772
H     -0.79476956     1.94311894     0.67267095
H     -1.17286032    -0.42706267    -1.36445633
H      1.45261497    -1.47510485    -0.95682307
H      2.57330639    -0.72667633     2.26834437
H      1.87186501     0.91454798     2.11961767
H     -0.54482921    -1.39622489     2.85965472
H     -0.85827474    -2.26531959     1.35292447
H      0.60996995    -2.61120541     2.29106606
      16
Molecule       8195 -1516.96021567   CC1(O)C2OCC12O
C     -0.05865295     1.53276907    -0.00265629
C      0.07277809     0.03418618     0.09686703
O     -1.07638348    -0.69823383    -0.27670883
C      1.36191467    -0.72596694    -0.17978395
O      2.48541180     0.02184823     0.29862011
C      2.01003951    -0.08244755     1.67269974
C      0.73230037    -0.75182749     1.21041525
O      0.07944778    -1.69150556     1.96633055
H      0.89696645     2.01440196     0.21582322
H     -0.34781239     1.82123567    -1.02077020
H     -0.82027824     1.91195031     0.68582198
H     -1.17263504    -0.65788571    -1.23436321
H      1.51154616    -1.44186721    -0.98118507
H      2.65045311    -0.75636427     2.25215564
H      1.93893749     0.89085445     2.17050954
H     -0.77002233    -1.84684054     1.53112541
      20
Molecule       8196 -1970.68407478   CC12CC1(C)C=CC2
C     -0.01331023     1.50989681    -0.05354242
C     -0.03013435     0.00294847     0.05072552
C      1.23177137    -0.77848202    -0.23501914
C      0.65865101    -0.77666292     1.17462362
C      1.42282574    -0.15901685     2.32228506
C     -0.24840357    -1.93760795     1.43928507
C     -1.32726497    -1.92761071     0.65494579
C     -1.35304772    -0.71457569    -0.24850097
H      0.95158852     1.92915407     0.24652149
H     -0.20137485     1.83291874    -1.08467392
H     -0.78597818     1.96282602     0.57900996
H      1.17644798    -1.69622664    -0.81265489
H      2.13238938    -0.19366321    -0.40303790
H      1.99596424     0.71584880     2.00176893
H      0.75077445     0.15754381     3.12815956
H      2.13523916    -0.87568361     2.74820129
H     -0.01002657    -2.69890992     2.17510817
H     -2.09686331    -2.69092491     0.63226280
H     -2.21355188    -0.06717763    -0.02406349
H     -1.44664632    -0.98664357    -1.30846151
      17
Molecule       8197 -1677.53926128   CC12CC1(C)N=CO2
C     -0.08401964     1.52568913    -0.10359844
C      0.00709198     0.03780117     0.05412272
C      1.23357234    -0.78297218    -0.24163203
C      0.65297402    -0.78900290     1.16411414
C      1.42186456    -0.27549550     2.35152585
N     -0.27650521    -1.87788901     1.41706931
C     -1.24376394    -1.70579890     0.61041458
O     -1.22920814    -0.63186751    -0.21797337
H      0.86040809     1.99473369     0.18509805
H     -0.29013173     1.79792644    -1.14412261
H     -0.88051132     1.93826044     0.52325892
H      1.14150948    -1.67956412    -0.84600226
H      2.15217532    -0.22242447    -0.38250971
H      2.03930028     0.58558318     2.07946270
H      0.74475186     0.02587744     3.15684835
H      2.08227495    -1.05639445     2.74171596
H     -2.11364389    -2.34400341     0.51221006
      18
Molecule       8198 -1783.23319118   CC12CC1(O)C=CC2
C      0.00758740     1.49842845     0.03797858
C     -0.03442633    -0.00953646     0.06718104
C      1.24133075    -0.78479833    -0.21612421
C      0.63879940    -0.80653519     1.17390116
O      1.28369335    -0.16102778     2.23026470
C     -0.27338011    -1.95791535     1.45611648
C     -1.34485881    -1.93651017     0.66207058
C     -1.34883878    -0.72899566    -0.25316776
H      0.93401058     1.86895586     0.48481162
H     -0.05594393     1.88168567    -0.98712879
H     -0.82656757     1.92513606     0.60627041
H      1.20721090    -1.69070293    -0.81390615
H      2.13369655    -0.17880395    -0.34728966
H      2.14843524    -0.56712156     2.34762204
H     -0.04269060    -2.70954540     2.20289098
H     -2.12261508    -2.69114934     0.63247737
H     -2.21666313    -0.08309749    -0.05931433
H     -1.41231911    -1.01699085    -1.31090184
      18
Molecule       8199 -1783.64546490   CC12CC1(O)CC=C2
C      0.00497032     1.55069593     0.03167337
C     -0.02479586     0.04203159     0.05244881
C      1.25088481    -0.75304189    -0.23278780
C      0.63024049    -0.79140446     1.14040327
O      1.28106456    -0.14451782     2.19385070
C     -0.30844118    -1.95219192     1.47724130
C     -1.43037690    -1.79671257     0.47357056
C     -1.27928316    -0.70393899    -0.27848583
H      0.92374261     1.92157526     0.49339574
H     -0.04477362     1.93755506    -0.99254590
H     -0.83948185     1.96900883     0.59006880
H      1.19395433    -1.62353531    -0.87910719
H      2.16563173    -0.17284962    -0.31493092
H      2.10324174    -0.61339478     2.37147670
H      0.18446973    -2.93067625     1.40754405
H     -0.66751201    -1.85081843     2.51037531
H     -2.24434448    -2.50805308     0.39321724
H     -1.95968179    -0.37573260    -1.05717530
      19
Molecule       8200 -1847.20276147   CC12CC=CC1(C)N2
C     -0.08597648     1.51192465    -0.01051546
C      0.11752816     0.01914106     0.00128456
C      0.44581411    -0.68793556    -1.31825882
C      1.26371532    -1.88559143    -0.88570229
C      1.45672555    -1.91017121     0.43297876
C      0.77190290    -0.75657265     1.10224483
C      1.32848037    -0.19061559     2.38238983
N     -0.71066717    -0.83078233     0.89428680
H      0.76027545     2.02346570    -0.48245862
H     -0.98770374     1.77625396    -0.57586205
H     -0.20103234     1.91580796     1.00014230
H     -0.46702540    -0.98413986    -1.84940838
H      1.01081456    -0.03222420    -1.99537600
H      1.61296350    -2.63512250    -1.58698131
H      2.00278685    -2.66776293     0.98382071
H      2.39141091     0.05257896     2.27628331
H      0.80413997     0.72001764     2.68760223
H      1.23501391    -0.91499515     3.20009870
H     -1.15420563    -0.21590031     1.57841237
      18
Molecule       8201 -1787.85417091   CC12CC=CC1(C)O2
C     -0.11658491     1.50912537    -0.00910578
C      0.15166079     0.02875485    -0.00447064
C      0.44139224    -0.69325685    -1.32431806
C      1.23968689    -1.90580191    -0.89696158
C      1.45784814    -1.92161224     0.41878407
C      0.80241403    -0.74532086     1.08023075
C      1.29827063    -0.22033899     2.39778754
O     -0.64097729    -0.76200270     0.89429929
H      0.70769313     2.05414714    -0.48136101
H     -1.02979825     1.72956413    -0.57356434
H     -0.25300839     1.88923325     1.00562967
H     -0.48803793    -0.96901631    -1.83789448
H      1.00740943    -0.05320549    -2.01421077
H      1.55425517    -2.67147631    -1.59720896
H      2.00171659    -2.68070244     0.96879192
H      2.36741387     0.01163829     2.34479642
H      0.75789679     0.68079158     2.69521302
H      1.15739277    -0.97001146     3.18446670
      16
Molecule       8202 -1595.58966217   OC12CC1(O)C=CC2
O      0.01910404     1.32942117     0.06499540
C      0.03041222    -0.05870137    -0.01742462
C     -0.37634985    -0.86045080     1.20386953
C     -1.27661363    -0.82202641    -0.02208252
O     -2.46040580    -0.07744496     0.00116121
C     -1.09215072    -1.92470873    -1.01225733
C      0.12959462    -1.88273333    -1.55111956
C      0.94852702    -0.70956078    -1.04608867
H     -0.90306538     1.60060231    -0.04290343
H      0.12408905    -1.79034121     1.45508609
H     -0.68548604    -0.24855665     2.04637709
H     -2.98729697    -0.35332884     0.75761761
H     -1.85890706    -2.66231359    -1.22007723
H      0.52978423    -2.60886768    -2.24949302
H      1.18404321     0.00201959    -1.84720219
H      1.90443516    -1.02951707    -0.61401871
      22
Molecule       8203 -2104.78786839   CC12CC1(C)CCC2
C     -0.03405749     1.51785015    -0.04342562
C     -0.00829040     0.00933133     0.02806322
C      1.28233602    -0.73749337    -0.23930320
C      0.66479772    -0.78106737     1.14333717
C      1.38666429    -0.15050987     2.31068771
C     -0.20864347    -1.99817967     1.43781699
C     -1.12444575    -2.15938662     0.20552546
C     -1.28908514    -0.72942495    -0.35243922
H      0.90534087     1.96094764     0.30023193
H     -0.19556167     1.85798222    -1.07355372
H     -0.84385983     1.93290688     0.56903291
H      1.28038965    -1.62422020    -0.86655142
H      2.17710372    -0.13195606    -0.35017388
H      1.94049458     0.74546982     2.01505709
H      0.68703084     0.13537216     3.10563538
H      2.11004639    -0.84982216     2.74728644
H      0.37546377    -2.90248655     1.64614623
H     -0.80677560    -1.79263274     2.33570954
H     -0.64867272    -2.80503176    -0.53917926
H     -2.08207436    -2.62477317     0.45364545
H     -2.14022468    -0.22677201     0.12622897
H     -1.48212090    -0.72114319    -1.43180146
      20
Molecule       8204 -1915.28942139   CC12CC1(C)COC2
C     -0.02996436     1.51411397    -0.03382350
C      0.00577140     0.00778591     0.02595753
C      1.27082648    -0.76943991    -0.26110991
C      0.66967219    -0.80394146     1.12607214
C      1.38822607    -0.21986313     2.31620124
C     -0.26698951    -1.98049324     1.36062754
O     -1.09137240    -2.07021212     0.20465395
C     -1.27074328    -0.75324114    -0.30263748
H      0.90882016     1.95361103     0.31555414
H     -0.18950992     1.86461978    -1.06043055
H     -0.84003282     1.92048361     0.58340419
H      1.20807028    -1.65980980    -0.88020483
H      2.18247617    -0.19333041    -0.38618698
H      1.95296862     0.67700921     2.04560106
H      0.68658272     0.05402456     3.11306967
H      2.10223427    -0.93755725     2.73731753
H      0.24235462    -2.94429484     1.47343656
H     -0.86885795    -1.80087469     2.26869245
H     -2.13334849    -0.25482815     0.17337435
H     -1.47683050    -0.84231400    -1.37532798
      20
Molecule       8205 -1914.53892006   CC12CC1(C)OCC2
C     -0.03774187     1.52357954    -0.05371561
C     -0.00810836     0.01604711     0.01012457
C      1.28387070    -0.74425595    -0.27623033
C      0.66040665    -0.78366261     1.10219235
C      1.34626343    -0.23783160     2.32168932
O     -0.12476373    -1.91526612     1.41385533
C     -1.06462654    -2.11930699     0.36202416
C     -1.29206149    -0.74521835    -0.29972179
H      0.90406829     1.96043555     0.29255433
H     -0.19956346     1.87225939    -1.08066671
H     -0.84460873     1.93311232     0.56555930
H      1.26243737    -1.63328016    -0.89843693
H      2.18176548    -0.14554861    -0.39486318
H      1.91729420     0.66218869     2.07984805
H      0.61464072     0.00990634     3.09751607
H      2.03958937    -0.97764265     2.73496342
H     -0.66922586    -2.84204719    -0.36568956
H     -1.97063988    -2.54938877     0.79833747
H     -2.13785426    -0.22138873     0.16121471
H     -1.50267419    -0.83837398    -1.37026762
      18
Molecule       8206 -1726.04637074   CC12CC1(C)OCO2
C     -0.10489822     1.50638042    -0.07749945
C      0.02887909     0.01664852     0.03083010
C      1.31738188    -0.74145195    -0.26473982
C      0.68625535    -0.77153984     1.12201697
C      1.36120763    -0.25143160     2.35606016
O     -0.17361848    -1.86186365     1.39398422
C     -1.09111965    -1.93861062     0.32152154
O     -1.17717600    -0.65861616    -0.27184666
H      0.81438086     2.00038630     0.24835844
H     -0.29850100     1.80368259    -1.11334523
H     -0.93317527     1.86446036     0.54160407
H      1.28966947    -1.62813131    -0.88852375
H      2.21733048    -0.14492501    -0.37601312
H      1.94617264     0.64337883     2.12708586
H      0.62150777     0.00040096     3.12220453
H      2.04173691    -1.00210041     2.77105878
H     -0.74954558    -2.68031766    -0.41999902
H     -2.07511892    -2.22923734     0.70439690
      20
Molecule       8207 -1918.14270694   CC12CC1(O)CCC2
C     -0.01469012     1.50741204     0.04238322
C     -0.01090443    -0.00127006     0.03681321
C      1.29384777    -0.73781371    -0.24162915
C      0.65678651    -0.80566690     1.12716487
O      1.26142741    -0.13407678     2.19354109
C     -0.20788271    -2.01688429     1.44518765
C     -1.12276171    -2.17366391     0.21085252
C     -1.28635359    -0.74173705    -0.35387353
H      0.88841156     1.89587577     0.52041128
H     -0.06656656     1.91140008    -0.97530985
H     -0.87670524     1.89503504     0.59789520
H      1.30820462    -1.61227807    -0.88533404
H      2.17692950    -0.11140310    -0.31619622
H      2.06262904    -0.61231485     2.43171576
H      0.37099048    -2.92391463     1.65618071
H     -0.79140493    -1.78395506     2.34390965
H     -0.64578987    -2.82110422    -0.53183805
H     -2.08183625    -2.63582930     0.45822004
H     -2.14110250    -0.23958995     0.11764888
H     -1.47150159    -0.74035431    -1.43410768
      18
Molecule       8208 -1726.98135985   CC12CC1(O)CCO2
C     -0.07731225     1.48895521     0.02503436
C      0.02181949    -0.00721509     0.05640832
C      1.33038947    -0.73398740    -0.22917394
C      0.68019539    -0.80047174     1.14420333
O      1.26965825    -0.14711161     2.22582847
C     -0.24776322    -1.97586094     1.41698042
C     -1.16027763    -1.98168468     0.17456828
O     -1.16740091    -0.64917291    -0.34267487
H      0.80495709     1.93139390     0.49328448
H     -0.15514214     1.85848617    -1.00229822
H     -0.96355390     1.81845179     0.57581652
H      1.34086132    -1.61027047    -0.86925289
H      2.21133765    -0.10476539    -0.30289100
H      2.07243397    -0.62403695     2.46266058
H      0.26426021    -2.93411656     1.55229084
H     -0.80891484    -1.75426569     2.33071715
H     -0.77939904    -2.67788845    -0.58601352
H     -2.19373024    -2.26105643     0.39601845
      18
Molecule       8209 -1727.42626406   CC12CC1(O)COC2
C     -0.06377738     1.53110190     0.00590750
C     -0.01734800     0.02503758     0.01049121
C      1.28108621    -0.71284107    -0.27415061
C      0.66380690    -0.76607394     1.10019214
O      1.24919259    -0.11379101     2.18232054
C     -0.24197990    -1.95634000     1.37750282
O     -1.06670928    -2.07689791     0.22588486
C     -1.27314768    -0.76983372    -0.31074962
H      0.82870032     1.94299462     0.48452062
H     -0.12128458     1.92949066    -1.01314873
H     -0.93541097     1.89918331     0.55903068
H      1.26085536    -1.60509154    -0.89287306
H      2.16517438    -0.09241063    -0.37906178
H      2.08458436    -0.54944681     2.38109074
H      0.28081447    -2.91106755     1.50504087
H     -0.82630084    -1.75052338     2.28932236
H     -2.14793898    -0.28356301     0.15292629
H     -1.47284169    -0.88891427    -1.38117324
      20
Molecule       8210 -1924.97063747   CC12CCCC1(C)O2
C     -0.11320993     1.50645681    -0.01697049
C      0.13582906     0.02298532    -0.01712555
C      0.35277539    -0.70209811    -1.33840831
C      0.75005233    -2.13788660    -0.92825725
C      1.43025858    -1.98928164     0.45115483
C      0.78468936    -0.75215741     1.06054844
C      1.31509271    -0.19983142     2.35527514
O     -0.65073892    -0.76202485     0.90476653
H      0.70303954     2.03710371    -0.51921447
H     -1.03969470     1.73677281    -0.55488383
H     -0.21156358     1.89652987     0.99828565
H     -0.53675872    -0.67649839    -1.97688997
H      1.16154110    -0.20261684    -1.88741242
H     -0.14970617    -2.74773395    -0.82516545
H      1.39510307    -2.62248248    -1.66519451
H      1.30458877    -2.87620933     1.08135429
H      2.50890567    -1.81220561     0.35038994
H      2.38274983     0.03046297     2.27059182
H      0.78406841     0.70714994     2.65187795
H      1.19659598    -0.93477646     3.15937999
      19
Molecule       8211 -1791.61107010   CC12COCC1(C)N2
C     -0.10595444     1.51911857     0.01157597
C      0.10228961     0.02902094     0.00619370
C      0.45262607    -0.66540060    -1.29928085
O      0.94774122    -1.95042362    -0.94980551
C      1.46408739    -1.91286216     0.37327131
C      0.75148323    -0.77164527     1.07969889
C      1.31847613    -0.23766542     2.36701010
N     -0.71432616    -0.86428787     0.86540335
H      0.73512616     2.03800956    -0.46123651
H     -1.01356098     1.78764640    -0.54137758
H     -0.21290326     1.90838504     1.02874241
H     -0.41050267    -0.81056469    -1.95799894
H      1.21127913    -0.07329317    -1.83937154
H      1.27581468    -2.89034445     0.83049680
H      2.55180705    -1.72660181     0.37732495
H      2.38055285     0.00866772     2.25963647
H      0.79483837     0.66550919     2.69514598
H      1.23026634    -0.97971684     3.16900338
H     -1.17642873    -0.29202078     1.57167891
      18
Molecule       8212 -1731.97508020   CC12COCC1(C)O2
C     -0.14665152     1.51280681     0.02047670
C      0.14417764     0.03918809    -0.00096395
C      0.46608901    -0.66031932    -1.30997902
O      0.95563693    -1.94816134    -0.96253503
C      1.47588725    -1.91564040     0.35928035
C      0.78551255    -0.75807355     1.05919570
C      1.28562785    -0.26770706     2.38811122
O     -0.63882414    -0.80837281     0.85916478
H      0.67104619     2.07830622    -0.43854835
H     -1.06179138     1.73093530    -0.54086578
H     -0.28961316     1.87014370     1.04250762
H     -0.41213819    -0.79625632    -1.95075513
H      1.21755273    -0.07570857    -1.86719146
H      1.26778656    -2.88464327     0.82627464
H      2.56702309    -1.75329472     0.36356391
H      2.34740286    -0.00565706     2.33255109
H      0.72500199     0.60890855     2.71965111
H      1.17160162    -1.04550616     3.15112689
      18
Molecule       8213 -1730.96353494   OC12CC1(O)CCC2
O     -0.22596009     1.35927555     0.19737091
C     -0.05467213    -0.00790222    -0.05223823
C     -0.28760555    -0.99425901     1.07772374
C     -1.30754646    -0.83959121    -0.04143250
O     -2.53641856    -0.25258099     0.24002263
C     -1.24725250    -1.81328092    -1.20239055
C      0.24986207    -1.83939638    -1.60216060
C      0.81051952    -0.44580485    -1.22117182
H      0.42595340     1.64316962     0.84614272
H      0.32916725    -1.88376589     1.16272192
H     -0.59645462    -0.55902787     2.02241714
H     -2.36408471     0.69243246     0.35369599
H     -1.63340195    -2.80889082    -0.96233733
H     -1.86478643    -1.40598612    -2.01111268
H      0.77560187    -2.62011747    -1.04346829
H      0.39010268    -2.06446124    -2.66210289
H      0.66316040     0.27365553    -2.03512629
H      1.88268294    -0.47519984    -0.99602588
      16
Molecule       8214 -1538.86155115   OC12CC1(O)COC2
O     -0.22283216     1.32613788    -0.04677866
C     -0.02833226    -0.05394574     0.01145046
C     -0.38118903    -0.83764585     1.25782010
C     -1.26594840    -0.90856029     0.02802194
O     -2.52694540    -0.33316128     0.03175248
C     -0.99327261    -2.03683578    -0.94740797
O      0.42698139    -2.05080043    -1.10835935
C      0.91744990    -0.71923942    -0.97308014
H      0.31760068     1.74908252     0.62814972
H      0.23434980    -1.68877380     1.53224226
H     -0.79450451    -0.26510100     2.08135145
H     -2.39624617     0.61950390    -0.07544740
H     -1.28725534    -3.03170317    -0.60050829
H     -1.51456851    -1.82005719    -1.89274204
H      0.88424869    -0.16448812    -1.92454844
H      1.95933301    -0.79251623    -0.64356118
      19
Molecule       8215 -1802.08796820   CC(=N)OC1CCC1
C      0.23012612     1.41343178     0.20954222
C     -0.07570542    -0.06106582     0.13096347
N     -0.60334047    -0.80904702     1.01221503
O      0.29957270    -0.54738067    -1.07077157
C      0.10328559    -1.94134686    -1.29708440
C     -1.30506088    -2.43750164    -1.69567888
C     -0.61643505    -3.33584041    -2.76261123
C      0.64377548    -2.42993259    -2.65233887
H      1.30148389     1.58389979     0.06593592
H     -0.29118100     1.94860702    -0.59001723
H     -0.07275718     1.82653923     1.17292398
H     -0.81118866    -0.27523366     1.85299458
H      0.49820904    -2.50126211    -0.44596015
H     -1.91064679    -2.90533191    -0.91920380
H     -1.87541517    -1.62885991    -2.16205890
H     -0.42844526    -4.34547305    -2.38799633
H     -1.09338735    -3.41203337    -3.74131537
H      0.61723240    -1.61710683    -3.38358765
H      1.63080016    -2.89702937    -2.67280092
      17
Molecule       8216 -1610.28216888   CC(=N)OC1COC1
C      0.12214156     1.42351020     0.00031786
C     -0.09973771    -0.06541396     0.04936216
N     -0.62900545    -0.76569661     0.96697646
O      0.35781833    -0.64454161    -1.08379090
C      0.25680030    -2.06097984    -1.14558804
C     -1.12821743    -2.66018448    -1.44179586
O     -0.63115160    -3.27981294    -2.65130960
C      0.64295824    -2.61655518    -2.52248831
H      1.18942638     1.64185195    -0.10275876
H     -0.38028812     1.84973778    -0.87325833
H     -0.25719298     1.90546671     0.90252016
H     -0.91430816    -0.18015708     1.74834001
H      0.76340559    -2.50308094    -0.28655650
H     -1.50808342    -3.39166455    -0.72266906
H     -1.89955809    -1.90796325    -1.64601057
H      0.78789980    -1.83346221    -3.27764982
H      1.48250666    -3.31968188    -2.55588306
      20
Molecule       8217 -1922.30748729   CC(=O)CC1CCC1
C      0.03144631     1.46214204     0.25566328
C      0.14315297    -0.05321063     0.23869377
O      1.19441175    -0.61663181     0.44364969
C     -1.14110011    -0.82250257    -0.05352400
C     -1.00169016    -2.32851520     0.08863761
C     -0.87171503    -2.95103060     1.50699986
C     -1.77275671    -4.12258928     1.03168476
C     -2.25084854    -3.22513603    -0.14244734
H      1.02063247     1.90674027     0.37117099
H     -0.43864574     1.82911608    -0.66324735
H     -0.60865498     1.77960139     1.08713691
H     -1.93591830    -0.43666861     0.60131885
H     -1.45870187    -0.55397338    -1.07291511
H     -0.16925077    -2.67092872    -0.53308065
H      0.13341547    -3.17940406     1.86504491
H     -1.37806359    -2.33600822     2.25964096
H     -1.18004069    -4.97043441     0.67641540
H     -2.52995758    -4.49721181     1.72434933
H     -3.17574836    -2.69476809     0.10996089
H     -2.37481824    -3.68442976    -1.12674974
      18
Molecule       8218 -1734.37342140   CC(=O)CC1CCO1
C      0.94981181     0.76460722     0.00018194
C     -0.35768356     0.00269520     0.01432519
O     -1.14871055     0.06940364     0.92695274
C     -0.61592726    -0.92066766    -1.17766476
C     -0.08008663    -2.32318471    -0.89148475
C     -0.05829137    -3.34266064    -2.05211677
C      1.45955450    -3.39750849    -1.78740599
O      1.36588852    -2.35911269    -0.78781912
H      1.77206760     0.05791488    -0.15683495
H      0.96596907     1.46565466    -0.84299970
H      1.08074101     1.31141312     0.93468166
H     -1.69827378    -0.98793509    -1.32723730
H     -0.14505264    -0.53733850    -2.08932024
H     -0.54157327    -2.70360990     0.02927558
H     -0.61272981    -4.26716011    -1.88687306
H     -0.33768427    -2.92263675    -3.02043827
H      1.82377707    -4.33940836    -1.35924826
H      2.11437100    -3.10920699    -2.61744734
      18
Molecule       8219 -1731.79561250   CC(=O)CC1COC1
C     -0.12758840     1.51226087    -0.07260450
C     -0.22807428     0.00082621     0.01858564
O     -0.53556272    -0.56125738     1.04569316
C      0.07497997    -0.78097045    -1.25535619
C      0.10486526    -2.28452491    -1.03622646
C     -1.23540116    -2.99080987    -0.73927447
O     -1.09180297    -3.84763250    -1.89417673
C      0.12746108    -3.19083122    -2.28798013
H      0.91230152     1.80578156    -0.25819527
H     -0.71833077     1.89225724    -0.91316746
H     -0.47011835     1.96500053     0.85848465
H     -0.68881869    -0.51217965    -2.00049415
H      1.02428206    -0.41967112    -1.67495336
H      0.87737152    -2.53698990    -0.30733223
H     -1.28586182    -3.55865209     0.19519634
H     -2.12479151    -2.35092719    -0.81189841
H      0.01944609    -2.66263408    -3.24644844
H      0.96812407    -3.89122292    -2.36637916
      19
Molecule       8220 -1793.37876428   CC(=O)CN1CCC1
C      0.28951253     0.37772636     0.90237892
C     -0.16335457     0.39226018    -0.54396326
O      0.30846895     1.14306895    -1.36559376
C     -1.29449410    -0.56814539    -0.92762733
N     -1.25104699    -1.83129223    -0.22872079
C     -0.30965912    -2.87625991    -0.69095345
C     -1.38350452    -3.94051328    -0.36415488
C     -2.38905156    -2.76411199    -0.37492640
H      0.97960516     1.20424468     1.07625954
H     -0.56939869     0.44444062     1.57789625
H      0.78280341    -0.57240835     1.13103563
H     -2.23092382    -0.06039036    -0.65200070
H     -1.29113061    -0.66545349    -2.02790276
H     -0.10008648    -2.81412114    -1.77153071
H      0.64284431    -2.91639461    -0.15176932
H     -1.53698328    -4.73452849    -1.09471944
H     -1.25609936    -4.37605359     0.62822933
H     -3.13587455    -2.70639068     0.42396353
H     -2.90049021    -2.67031155    -1.34665865
      19
Molecule       8221 -1817.41237694   CC(=O)NC1CCC1
C      0.27160854     1.47452772    -0.10560495
C      0.18553610    -0.04322332    -0.03413776
O      1.16707481    -0.75010097    -0.17410311
N     -1.06736166    -0.54414633     0.19793503
C     -1.35220032    -1.95142619     0.30063302
C     -2.10264944    -2.48927743     1.55038070
C     -2.83768658    -3.48594477     0.61286434
C     -2.46695927    -2.57140766    -0.58661444
H      0.69004020     1.75631387    -1.07538435
H     -0.68815995     1.98062562     0.02871298
H      0.96759079     1.82259572     0.66228723
H     -1.83268672     0.10214273     0.30358938
H     -0.39982364    -2.46396954     0.15798445
H     -1.50302317    -2.88509126     2.37317576
H     -2.79153795    -1.73641460     1.94931892
H     -2.32209004    -4.44856399     0.56196422
H     -3.89729520    -3.66822816     0.80050951
H     -3.25855728    -1.84170192    -0.79014160
H     -2.16834928    -3.03508032    -1.52950960
      17
Molecule       8222 -1625.60406758   CC(=O)NC1COC1
C      0.00598138     1.51463170     0.06458428
C      0.01517958    -0.00456599     0.12606921
O      0.14384215    -0.61131909     1.17229895
N     -0.14952051    -0.63451674    -1.08237805
C     -0.19827097    -2.06249155    -1.21794837
C     -1.36662545    -2.69738455    -2.01026520
O     -0.44773554    -3.44815005    -2.82734133
C      0.68654817    -2.73884646    -2.29246212
H      0.09649330     1.91471201    -0.94881508
H     -0.92749769     1.88033475     0.50319119
H      0.82623077     1.89349118     0.67757086
H     -0.25265765    -0.07168055    -1.91161488
H     -0.06942720    -2.47457942    -0.21818411
H     -2.05524729    -3.34369805    -1.45533631
H     -1.94939318    -1.97274707    -2.59841040
H      1.11731594    -2.03468851    -3.01991147
H      1.47316368    -3.41496025    -1.94039071
      18
Molecule       8223 -1753.19117535   CC(=O)OC1CCC1
C      0.13223337     1.41258071     0.21349927
C     -0.15181099    -0.06721645     0.11377137
O     -0.66692067    -0.74192341     0.96932131
O      0.25495936    -0.55099832    -1.08109169
C      0.05487021    -1.95162374    -1.29513641
C     -1.33218543    -2.42726680    -1.78123715
C     -0.58984467    -3.36450594    -2.77637764
C      0.67877633    -2.48097584    -2.59764518
H      1.20527598     1.59605671     0.10729762
H     -0.36961571     1.94673409    -0.59823267
H     -0.21547193     1.78522173     1.17614981
H      0.37994180    -2.49662396    -0.40634782
H     -2.00263790    -2.86576894    -1.04110833
H     -1.84975313    -1.61800513    -2.30441623
H     -0.45078264    -4.36832743    -2.36696825
H     -0.99925319    -3.45348545    -3.78388035
H      0.72050240    -1.68548220    -3.34668684
H      1.65454517    -2.96734889    -2.53732262
      16
Molecule       8224 -1560.74406136   CC(=O)OC1COC1
C      0.02277330     1.43328978    -0.02806168
C     -0.21479396    -0.05555527     0.00246481
O     -0.80610554    -0.66200677     0.85920998
O      0.33339303    -0.65338966    -1.08273532
C      0.19802330    -2.07271024    -1.12428731
C     -1.17241353    -2.63771872    -1.53476341
O     -0.58631163    -3.30269041    -2.67653522
C      0.69167739    -2.67466750    -2.44573579
H      1.09669093     1.63982167    -0.00235404
H     -0.36699336     1.85767962    -0.95735545
H     -0.46440806     1.89608045     0.82906350
H      0.61195565    -2.50593407    -0.21310201
H     -1.64119223    -3.33869698    -0.83769521
H     -1.89709627    -1.86779563    -1.82711156
H      0.93046657    -1.91677979    -3.20238367
H      1.50733743    -3.40306902    -2.38367208
      19
Molecule       8225 -1816.92856714   NC(=O)CC1CCC1
N      0.03881508     1.22536615     0.41501256
C      0.18463655    -0.09129676     0.07855713
O      1.27679641    -0.61634687    -0.02174948
C     -1.12486340    -0.84204622    -0.16843315
C     -0.98807904    -2.33686497     0.07422459
C     -0.90422025    -2.86914335     1.53273540
C     -1.77594052    -4.07739937     1.09535044
C     -2.22276591    -3.25421469    -0.14367488
H      0.86878543     1.79069673     0.48969760
H     -0.85665029     1.68073054     0.41767851
H     -1.92820179    -0.41968749     0.44900785
H     -1.41069196    -0.65835483    -1.21433567
H     -0.13058528    -2.70363153    -0.49581012
H      0.08848404    -3.06635492     1.94185457
H     -1.44531681    -2.21679408     2.22758225
H     -1.16165497    -4.93570260     0.80875406
H     -2.55221148    -4.42173609     1.78260797
H     -3.15899288    -2.71858758     0.04949131
H     -2.31236910    -3.77081435    -1.10298185
      17
Molecule       8226 -1631.69028192   NC(=O)CC1CCO1
N      0.17124019     0.25836386    -0.98024193
C     -0.12416711     0.11279728     0.34292128
O      0.35334931     0.80975489     1.21715376
C     -1.15443083    -0.98448205     0.63659419
C     -0.80148578    -2.35000440     0.05913687
C     -1.90213502    -3.43572273     0.08837273
C     -1.81601291    -3.38114651    -1.44928760
O     -0.79118968    -2.36223018    -1.39835830
H      0.90702268     0.90150010    -1.22405839
H     -0.11941209    -0.44589022    -1.64335238
H     -1.23775905    -1.05809567     1.72393004
H     -2.12858835    -0.67151492     0.24048703
H      0.17127112    -2.68269216     0.44259615
H     -1.61171312    -4.38365973     0.54235289
H     -2.85191452    -3.10823530     0.51494922
H     -1.45140528    -4.29135688    -1.93849331
H     -2.71374209    -3.03154160    -1.97154145
      17
Molecule       8227 -1626.56603960   NC(=O)CC1COC1
N     -0.05899438     1.31687462     0.07576993
C      0.01185838    -0.02231553     0.32901887
O      1.00308819    -0.54398655     0.80405775
C     -1.24621524    -0.81508473    -0.02480517
C     -0.97828723    -2.31154848    -0.05276737
C     -0.70023443    -3.01108982     1.29422475
O     -1.81984048    -3.90879280     1.10925446
C     -2.20011966    -3.25550512    -0.11536146
H      0.70786136     1.89860715     0.37134968
H     -0.90151432     1.75766065    -0.24878789
H     -2.01540139    -0.58388776     0.72558744
H     -1.64454082    -0.47022893    -0.98776570
H     -0.21972303    -2.53869563    -0.80425070
H      0.25123898    -3.54544154     1.37430383
H     -0.82442426    -2.37620431     2.18031894
H     -3.17685453    -2.75657190    -0.03045443
H     -2.23507818    -3.95139657    -0.96276497
      18
Molecule       8228 -1691.08217064   NC(=O)CN1CCC1
N      0.41992577     0.01376245     0.81263454
C     -0.15124976     0.35917120    -0.37092974
O      0.15639195     1.33734314    -1.02304237
C     -1.26934016    -0.59317573    -0.81726319
N     -1.20704530    -1.90081150    -0.19879810
C     -0.29954616    -2.92430885    -0.77155204
C     -1.36806370    -3.99904881    -0.46109102
C     -2.36063347    -2.81767619    -0.34209532
H      1.10962707     0.62074030     1.22185308
H      0.06483625    -0.78714743     1.30969487
H     -2.21730046    -0.11932373    -0.53196348
H     -1.24719267    -0.62512817    -1.91938465
H     -0.14401647    -2.79107050    -1.85400160
H      0.67716508    -3.00013297    -0.28424055
H     -1.56762952    -4.74097511    -1.23398541
H     -1.19601834    -4.50317588     0.49152027
H     -3.06214791    -2.80619184     0.49837180
H     -2.92244129    -2.65669797    -1.27538275
      18
Molecule       8229 -1706.17126333   NC(=O)NC1CCC1
N      0.30702602     1.31766714    -0.06325673
C      0.20834313    -0.07185804    -0.10046301
O      1.18010285    -0.79212335    -0.23336282
N     -1.07892371    -0.53921853     0.05320661
C     -1.36636353    -1.94242187     0.19881303
C     -1.92256975    -2.49115631     1.54386491
C     -2.80695695    -3.46329491     0.71603783
C     -2.61349765    -2.53175442    -0.51198676
H      1.20315839     1.63876483    -0.39819741
H     -0.47136303     1.84715929    -0.42799793
H     -1.77763281     0.10935496     0.38175886
H     -0.45640227    -2.47051522    -0.08889284
H     -1.20945983    -2.90676193     2.25926914
H     -2.53236486    -1.73673585     2.05389632
H     -2.31861103    -4.43066147     0.57135141
H     -3.82741534    -3.63711827     1.06215834
H     -3.41585906    -1.78840245    -0.57607028
H     -2.47489807    -2.98135622    -1.49803087
      16
Molecule       8230 -1514.54995180   NC(=O)NC1COC1
N      0.05419868     1.37104551     0.06913760
C      0.12193840    -0.01054403    -0.06340519
O      1.16655921    -0.60290400    -0.25432618
N     -1.10073023    -0.64028845     0.07019581
C     -1.20467926    -2.07087345     0.11016569
C     -1.74916954    -2.76345581     1.38475366
O     -2.70832406    -3.50624373     0.60709665
C     -2.41843069    -2.73809062    -0.57700678
H      0.89966070     1.82585174    -0.24094406
H     -0.79117993     1.83214603    -0.23297514
H     -1.86812294    -0.10782042     0.45038517
H     -0.24268559    -2.46371853    -0.21495770
H     -1.06326496    -3.41601241     1.93557839
H     -2.23349655    -2.07281959     2.09194478
H     -3.22751257    -2.03461506    -0.82435977
H     -2.21859460    -3.37289371    -1.44716989
      17
Molecule       8231 -1643.68951799   NC(=O)OC1CCC1
N      0.19358183     1.25793769    -0.09864929
C      0.15357228    -0.09585999     0.09111928
O      1.06286429    -0.76748077     0.51949171
O     -1.07399939    -0.56998213    -0.24225015
C     -1.26846698    -1.96928637    -0.03516624
C     -1.70488421    -2.44815927     1.36737661
C     -2.71481334    -3.39492319     0.65798729
C     -2.58720566    -2.50887529    -0.61492710
H      1.10653473     1.67883763    -0.08729609
H     -0.51748819     1.68734678    -0.66581184
H     -0.38764718    -2.50829281    -0.38948490
H     -0.93959303    -2.87945490     2.01394535
H     -2.21815762    -1.64273141     1.90061100
H     -2.30018924    -4.39444365     0.50366704
H     -3.70738416    -3.49471701     1.10016971
H     -3.34407456    -1.71970643    -0.62898115
H     -2.55685445    -2.99352701    -1.59307852
      15
Molecule       8232 -1451.39488880   NC(=O)OC1COC1
N     -0.08640179     1.28348581     0.01629959
C      0.00673540    -0.06645295     0.17804934
O      0.92160859    -0.65311295     0.70756135
O     -1.10771053    -0.67177531    -0.31555528
C     -1.10969160    -2.08908561    -0.18509656
C     -1.43158645    -2.66754091     1.20293284
O     -2.59204622    -3.35323037     0.67793375
C     -2.44502354    -2.71538634    -0.60691544
H      0.74825786     1.81700568     0.18521156
H     -0.78100815     1.66014924    -0.60520074
H     -0.21557765    -2.50368468    -0.65170098
H     -0.69644795    -3.35702254     1.62841080
H     -1.69737889    -1.90552932     1.94567633
H     -3.22840395    -1.97134236    -0.79917793
H     -2.41472081    -3.43869650    -1.42905295
      19
Molecule       8236 -1799.13804618   CC(C)N=C1CCO1
C      0.83793336     0.54494904    -0.88526029
C      0.36753022    -0.44632378     0.18962077
C     -0.39938338     0.25113027     1.32304377
N     -0.39663768    -1.56117074    -0.38689245
C     -1.48251708    -1.39033186    -0.97556590
C     -2.48121532    -2.30506549    -1.65847201
C     -3.25514509    -0.99812169    -1.92181718
O     -2.21839456    -0.23346333    -1.23781687
H      1.51057164     1.28910876    -0.44601891
H      1.38019078     0.02210273    -1.67884373
H     -0.01124450     1.06756500    -1.33380626
H      1.26104414    -0.90554652     0.62941536
H     -0.72443572    -0.47750634     2.07181419
H      0.24357217     0.98566613     1.81920701
H     -1.28251720     0.76818830     0.93808496
H     -2.09853798    -2.82174142    -2.54022868
H     -2.96674929    -3.02552958    -0.99812170
H     -3.34462042    -0.68933042    -2.96630984
H     -4.21748213    -0.89387054    -1.41450955
      24
Molecule       8237 -2221.85101485   CC(C)CC1CCC1
C     -0.19148736     1.50318671    -0.12972537
C      0.05850778    -0.00750268    -0.01745994
C      0.80302578    -0.52270126    -1.25693699
C      0.82342444    -0.38365645     1.26654231
C      0.07569313    -0.12737468     2.56903802
C     -1.19595621    -0.96615733     2.89558752
C     -0.73209815    -1.02467123     4.37546956
C      0.69543648    -0.64159264     3.90084038
H      0.75683257     2.05406535    -0.15613504
H     -0.73773894     1.74263523    -1.04827920
H     -0.77667625     1.88819498     0.71054596
H     -0.91928592    -0.50959039     0.01811928
H      1.79608816    -0.06350844    -1.33542218
H      0.94279746    -1.60823577    -1.21683998
H      0.25653591    -0.28775385    -2.17656682
H      1.08069232    -1.45144547     1.22136603
H      1.78117921     0.15798628     1.28312592
H     -0.15619935     0.93872689     2.67191223
H     -2.17379748    -0.52698274     2.68170163
H     -1.14900635    -1.95256714     2.42082456
H     -1.18671207    -0.22948642     4.97361965
H     -0.85421704    -1.96990586     4.90977174
H      1.31423177    -1.52940142     3.73050884
H      1.26695449     0.06650733     4.50661415
      22
Molecule       8238 -2035.01195298   CC(C)CC1CCO1
C     -0.09655272     1.58707510     0.04723301
C     -0.05277763     0.05304214    -0.01704780
C     -1.47218710    -0.53103620    -0.03306443
C      0.75578256    -0.46444641    -1.22180495
C      2.24993203    -0.19098154    -1.17407344
C      3.10674741    -0.63476881    -2.38224007
C      3.56136154     0.83650333    -2.41986255
O      2.61237233     1.19885985    -1.39739889
H      0.90487439     2.02070076     0.06942516
H     -0.61099039     1.99467134    -0.83150198
H     -0.64374362     1.92075669     0.93562368
H      0.44797842    -0.31093456     0.89269575
H     -2.01329819    -0.21820712    -0.93431065
H     -1.45822937    -1.62631405    -0.01724075
H     -2.04905841    -0.18919976     0.83264849
H      0.63654293    -1.55564314    -1.28917619
H      0.35004331    -0.04613459    -2.15333935
H      2.65932583    -0.53422477    -0.21129038
H      3.87650291    -1.38315913    -2.18827429
H      2.51352861    -0.94262544    -3.24648292
H      4.59645788     1.00652177    -2.09470910
H      3.39004661     1.38591619    -3.35265096
      22
Molecule       8239 -2031.19104782   CC(C)CC1COC1
C     -0.11295238     1.51678078     0.20418485
C     -0.02201239     0.00185011    -0.02870054
C     -1.42308250    -0.62462208    -0.04112988
C      0.73595406    -0.35092704    -1.32352295
C      2.21623678     0.01410235    -1.32741022
C      3.16938535    -0.83521908    -0.45218037
O      3.94876442    -1.23165636    -1.59832836
C      3.07238007    -0.52335700    -2.49769586
H      0.87244088     1.98494443     0.28577856
H     -0.64765309     2.00572055    -0.61933559
H     -0.65784280     1.73656898     1.12809084
H      0.53272164    -0.43728453     0.81371959
H     -2.01993693    -0.23031398    -0.87255672
H     -1.37426041    -1.71266705    -0.15426797
H     -1.96333448    -0.40659293     0.88596089
H      0.64576064    -1.43102807    -1.50380156
H      0.24018934     0.14141095    -2.17295296
H      2.35349681     1.08719736    -1.17490066
H      3.77297122    -0.29383428     0.28657437
H      2.69836145    -1.69740510     0.04112216
H      2.54489877    -1.20550049    -3.17918140
H      3.61167440     0.22358879    -3.09316614
      22
Molecule       8240 -2035.72605875   CC(C)OC1CCC1
C      0.27220099     1.34659021     0.51957725
C     -0.04124668    -0.04805157    -0.03077334
C     -1.54136553    -0.28592523    -0.16667317
O      0.51767055    -0.23170695    -1.33189754
C      1.88231388    -0.55052802    -1.36102239
C      2.33136728    -2.00259271    -1.01740663
C      3.30455410    -1.92014562    -2.22624044
C      2.45909457    -0.73894648    -2.77781441
H      1.34942196     1.51717761     0.60354495
H     -0.14480483     2.11371057    -0.14076152
H     -0.16222449     1.47342021     1.51656569
H      0.37904446    -0.80586038     0.64970352
H     -1.97600382     0.43733963    -0.86425006
H     -1.73559202    -1.29012336    -0.55250550
H     -2.04214486    -0.17808737     0.80021697
H      2.47631571     0.17854349    -0.79018222
H      2.75031965    -2.20322101    -0.02851575
H      1.51087382    -2.69992543    -1.21119604
H      4.30568402    -1.60089988    -1.92370048
H      3.40070543    -2.80700211    -2.85524490
H      1.66970588    -1.08948786    -3.44861487
H      2.97376280     0.10581309    -3.24072453
      20
Molecule       8241 -1843.74267426   CC(C)OC1COC1
C     -0.46758803     1.37850232    -0.06896822
C      0.04602174    -0.06148388     0.01011181
C      0.95287453    -0.41425477    -1.16319726
O      0.81945709    -0.27346290     1.19548337
C      0.07966898    -0.48697045     2.36258259
C     -0.47751822    -1.91124170     2.62182956
O      0.25831290    -2.00314672     3.85924630
C      0.95902782    -0.77043703     3.59030655
H      0.37461575     2.07753033    -0.07997034
H     -1.05311098     1.52618851    -0.98197397
H     -1.11018878     1.63023386     0.77974817
H     -0.81325007    -0.75153676     0.01687608
H      1.83133379     0.23887339    -1.16995216
H      1.29742382    -1.44847718    -1.08340963
H      0.42348502    -0.29221501    -2.11274567
H     -0.66455754     0.30241052     2.52608632
H     -1.55711591    -2.01564453     2.77974329
H     -0.13859659    -2.64653706     1.87955022
H      2.00947359    -0.93561105     3.31964046
H      0.89793461    -0.06823873     4.42880150
      22
Molecule       8242 -2036.68175568   CC(O)CC1CCC1
C      0.05280647     1.56368860    -0.01886757
C      0.02564777     0.03445909    -0.00058200
O      0.74420410    -0.47585055     1.12292774
C     -1.40061504    -0.52697769    -0.07196178
C     -1.47705156    -2.04839259    -0.10815921
C     -1.21745376    -2.88055373     1.18026364
C     -2.35597108    -3.84123430     0.74528879
C     -2.87446202    -2.72547972    -0.20188854
H      1.08218903     1.92523125     0.05305403
H     -0.39280111     1.95979346    -0.93723829
H     -0.51287650     1.97201196     0.82827908
H      0.58944809    -0.33939750    -0.86526115
H      0.29051298    -0.17556180     1.91841773
H     -1.97782176    -0.14931980     0.78696436
H     -1.88930282    -0.11730646    -0.96715222
H     -0.83655016    -2.42399779    -0.91618174
H     -0.21673922    -3.28854609     1.33043895
H     -1.49601831    -2.31427647     2.07580738
H     -1.97127913    -4.69911888     0.18570593
H     -3.03654044    -4.21051521     1.51630791
H     -3.64183798    -2.11285313     0.28427029
H     -3.23932062    -3.01341545    -1.19155731
      20
Molecule       8243 -1849.67201123   CC(O)CC1CCO1
C     -0.02275306     1.51782998    -0.12571470
C     -0.02874096    -0.00442244     0.00478443
O      0.78764855    -0.43412244     1.09444500
C     -1.44881547    -0.57897892     0.11649719
C     -1.46379890    -2.09639778     0.07781638
C     -2.82682925    -2.81741458    -0.02175823
C     -2.25299874    -3.41600998    -1.32089529
O     -1.06173318    -2.61050298    -1.22065781
H      1.00421258     1.88917571    -0.18009624
H     -0.55845209     1.84150624    -1.02386270
H     -0.51098732     1.98572257     0.73932308
H      0.44461911    -0.44570999    -0.87952360
H      0.45805287    -0.00344007     1.89143288
H     -1.90657228    -0.23802118     1.05780243
H     -2.06914901    -0.19401527    -0.70244920
H     -0.80543277    -2.48909952     0.86270732
H     -3.06124373    -3.52320451     0.77644563
H     -3.67547225    -2.14525254    -0.16848882
H     -2.02492291    -4.48893470    -1.27407783
H     -2.80951432    -3.21529180    -2.24408855
      20
Molecule       8244 -1846.52254121   CC(O)CC1COC1
C      0.01278324     1.56751941     0.07557728
C      0.01086638     0.04080463     0.00393051
O      0.60170064    -0.53150072     1.17065230
C     -1.40013275    -0.53902795    -0.10059975
C     -1.42772039    -2.05969343    -0.18084555
C     -1.21566344    -2.88325938     1.10923278
O     -2.44420112    -3.61523249     0.89427776
C     -2.80261997    -2.76482273    -0.21074982
H      1.03583716     1.95328938     0.15525864
H     -0.43631265     2.00554045    -0.82181239
H     -0.54891546     1.90960662     0.95055015
H      0.57862180    -0.27336480    -0.88920889
H      1.49865041    -0.19264091     1.25090601
H     -1.98568946    -0.20288294     0.76548220
H     -1.88006185    -0.11575179    -0.99242574
H     -0.77952768    -2.40318544    -0.99329821
H     -0.34196324    -3.54276486     1.13911578
H     -1.24482968    -2.29040354     2.03070650
H     -3.65207847    -2.10920991     0.03344998
H     -3.04937044    -3.33823418    -1.11265845
      15
Molecule       8245 -1521.56739019   N=C1CC(CC#C)O1
N      0.10500699     1.22280170     0.68431607
C      0.02958833     0.11162832     0.11132935
C     -1.08675107    -0.87041570    -0.17599851
C      0.03641956    -1.70633956    -0.82612935
C     -0.05254484    -1.94988536    -2.32996803
C      1.15171635    -2.55653140    -2.88249244
C      2.14882727    -3.06495202    -3.31838650
O      1.00549101    -0.65868049    -0.49157042
H      1.06275223     1.57799987     0.68053648
H     -1.56082093    -1.30117944     0.70674666
H     -1.85465284    -0.50018403    -0.85867823
H      0.29588011    -2.62705381    -0.29731513
H     -0.91825444    -2.59977918    -2.51666918
H     -0.26084792    -0.99573450    -2.83014679
H      3.03137727    -3.50646613    -3.71047433
      14
Molecule       8246 -1438.48074393   N=C1CC(CC#N)O1
N      0.03595651     1.23325897     0.69904065
C     -0.00145359     0.12387753     0.12361151
C     -1.08421347    -0.89312492    -0.17478072
C      0.07042580    -1.68743149    -0.82176409
C     -0.00778871    -1.91174293    -2.33047770
C      1.22672911    -2.46592750    -2.88285134
N      2.20117458    -2.91553044    -3.30962280
O      1.00299682    -0.61735618    -0.47917293
H      0.97946525     1.62373468     0.70597522
H     -1.54534751    -1.34690567     0.70304358
H     -1.86269305    -0.54506293    -0.85699969
H      0.35227398    -2.60774246    -0.30418102
H     -0.83250713    -2.60132278    -2.54700126
H     -0.23255673    -0.96344466    -2.83105148
      16
Molecule       8247 -1640.61095654   O=C1CC(CC#C)C1
O      0.13023753     0.06284485     0.33108028
C      0.03622921     1.21838188     0.03801150
C     -1.15023782     2.19005050    -0.09055643
C     -0.17958133     3.20073433    -0.77984655
C     -0.16325911     4.62545753    -0.21236175
C      0.88562105     5.45436494    -0.79511603
C      1.76066442     6.11168930    -1.29207342
C      1.03662980     2.28491485    -0.43427044
H     -2.00615356     1.82653197    -0.66475165
H     -1.50952367     2.52580918     0.88942698
H     -0.34628305     3.24193325    -1.85868211
H     -1.14089801     5.09601440    -0.37976821
H     -0.03060339     4.57970146     0.87759500
H      2.52962299     6.70318366    -1.72370025
H      1.65156813     2.66638260     0.38901998
H      1.70285482     1.98872889    -1.24790914
      15
Molecule       8248 -1536.42806943   O=C1CC(CC#C)N1
O      0.27019087     0.00314264    -0.00244243
C      0.07736823     1.18757626     0.01665167
C     -1.15850546     2.12126701     0.09971486
C     -0.13594412     3.29292685     0.01718394
C     -0.05973725     4.23061237     1.23073111
C      1.12361886     5.08130426     1.19038184
C      2.11507979     5.75730607     1.11997372
N      0.91635802     2.27560219    -0.04165197
H     -1.84506871     2.03250569    -0.74346630
H     -1.71441005     2.05102541     1.03695072
H     -0.20952347     3.88496989    -0.90136597
H     -0.96597753     4.84897937     1.25902898
H     -0.05486714     3.62813299     2.14779728
H      2.98305301     6.36767429     1.07610578
H      1.91871473     2.35685992    -0.12879232
      14
Molecule       8249 -1472.50305232   O=C1CC(CC#C)O1
O      0.29597786     0.15047817    -0.73373631
C      0.09244555     1.16941936    -0.15971924
C     -1.10177138     2.05519202     0.20065265
C     -0.02957012     2.94725096     0.85241105
C     -0.08512517     3.11864100     2.36744507
C      1.08601055     3.79655911     2.90781613
C      2.05418214     4.36513486     3.33403289
O      1.01076068     1.99396461     0.44285181
H     -1.63073638     2.47233302    -0.65721069
H     -1.81629196     1.58867615     0.88213025
H      0.14253713     3.90414310     0.35480358
H     -0.99244460     3.68806544     2.61007844
H     -0.19949273     2.13058101     2.83102032
H      2.91324490     4.85836364     3.71672523
      15
Molecule       8250 -1558.19888295   O=C1CC(CC#N)C1
O      0.10410789     0.06249749     0.33884560
C      0.02544553     1.21538155     0.03638918
C     -1.15114994     2.19738228    -0.11645070
C     -0.15685219     3.20212638    -0.77919893
C     -0.14684782     4.61968966    -0.19438717
C      0.91965733     5.44782386    -0.75614397
N      1.77052253     6.08266031    -1.21236791
C      1.04503088     2.27329596    -0.41752092
H     -1.99353142     1.84564866    -0.71693854
H     -1.53465664     2.52910270     0.85545897
H     -0.30370418     3.25706414    -1.85990715
H     -1.10738363     5.11449703    -0.37942281
H     -0.01781869     4.57871811     0.89433510
H      1.65496626     2.64131911     0.41554747
H      1.71701454     1.97570326    -1.22563123
      14
Molecule       8251 -1453.61250726   O=C1CC(CC#N)N1
O      0.19589454    -0.01970263    -0.05308474
C      0.04617305     1.16763583     0.00471119
C     -1.15662650     2.14334549     0.09002611
C     -0.09087541     3.27676674     0.02749119
C     -0.02202701     4.21223504     1.24522969
C      1.18662871     5.03365189     1.22642545
N      2.15589746     5.66096436     1.17909187
N      0.92835415     2.22740883     0.00095787
H     -1.83589908     2.09059920    -0.76175553
H     -1.72580413     2.08320771     1.01986697
H     -0.12685201     3.87049720    -0.89183123
H     -0.89975118     4.86817821     1.25850707
H     -0.03491037     3.62068969     2.16727746
H      1.92600778     2.27158665    -0.15125329
      13
Molecule       8252 -1388.95455908   O=C1CC(CC#N)O1
O      0.18573777     0.12131567    -0.74895098
C      0.03325877     1.14527695    -0.17219680
C     -1.11448953     2.08761343     0.19905520
C      0.00552532     2.92233512     0.84608160
C     -0.03771463     3.07823424     2.36429023
C      1.17106953     3.69934169     2.90250491
N      2.12179043     4.20398905     3.32082859
O      0.99478902     1.92665134     0.43055197
H     -1.62533428     2.53700799    -0.65323927
H     -1.84862475     1.65352101     0.88096161
H      0.21684714     3.87599993     0.35787132
H     -0.90181815     3.69659907     2.63476358
H     -0.17726070     2.09672387     2.83080133
      15
Molecule       8253 -1508.45118727   O=C1CN(CC#C)C1
O     -0.05062692    -0.02348925    -0.07072892
C     -0.04374125     1.16031576     0.07228768
C     -1.11830891     2.25415626     0.17996195
N     -0.04661863     3.18060671     0.61584999
C     -0.03317855     4.50053630     0.00259071
C      1.11908566     5.28937070     0.42770500
C      2.07937953     5.93020187     0.75927355
C      1.03689563     2.23735942     0.24461414
H     -1.54994008     2.48525612    -0.80890052
H     -1.93102570     2.10236437     0.89742667
H     -0.03788220     4.44236749    -1.10549809
H     -0.95740228     5.01824957     0.28849475
H      2.92288398     6.50138690     1.05952363
H      1.80111364     2.07556988     1.01021801
H      1.53368066     2.46406224    -0.71317142
      14
Molecule       8254 -1425.11102718   O=C1CN(CC#N)C1
O     -0.04046788    -0.02503824    -0.07833217
C     -0.03070134     1.15731616     0.06532632
C     -1.10569484     2.25087162     0.18946983
N     -0.02481152     3.18111014     0.59856199
C     -0.02705002     4.49425400    -0.01420505
C      1.10494037     5.30299981     0.45181741
N      2.00738672     5.93375575     0.79993507
C      1.05464738     2.23426346     0.21730984
H     -1.55989095     2.47595659    -0.78973922
H     -1.89950401     2.10393140     0.92815048
H      0.01282098     4.46088049    -1.12101946
H     -0.95462684     5.01183907     0.25552744
H      1.82617562     2.07823543     0.97630968
H      1.53946472     2.45606334    -0.74734720
      15
Molecule       8255 -1496.26934595   N=C1CC(CC=O)O1
N      0.12045752     1.21981988     0.68586074
C      0.01878460     0.10616702     0.12438179
C     -1.11659737    -0.86158251    -0.13796257
C     -0.02047343    -1.71817492    -0.80751793
C     -0.12019559    -1.96296709    -2.30664211
C      1.17552504    -2.49705084    -2.88997535
O      1.25850764    -3.50619994    -3.54056034
O      0.97544474    -0.68512711    -0.48869536
H      1.08182343     1.56399117     0.66694465
H     -1.57695227    -1.28232314     0.75687505
H     -1.89344037    -0.48401247    -0.80562001
H      0.22763782    -2.63821319    -0.27003019
H     -0.92353923    -2.67337281    -2.52408139
H     -0.34953620    -1.00903575    -2.80135141
H      2.06880175    -1.87400608    -2.66894841
      15
Molecule       8256 -1491.46701598   N=COC1CC(=O)C1
N      0.28483832     1.22750430    -0.02651475
C      0.14100385    -0.02350895     0.02960359
O     -1.07087154    -0.57274918    -0.19994202
C     -1.21093865    -1.96197738     0.03200828
C     -1.80088442    -2.37190941     1.41621662
C     -2.84562774    -3.20165205     0.64957889
O     -3.61412331    -4.06149955     0.96195198
C     -2.44109671    -2.56594450    -0.69113350
H      1.25783377     1.47461553     0.14107899
H      0.92406252    -0.76571182     0.23953969
H     -0.27789077    -2.48516084    -0.20264922
H     -1.16238496    -2.90624160     2.12328392
H     -2.25993901    -1.51400012     1.91904538
H     -3.14210145    -1.77945642    -0.99013087
H     -2.27375114    -3.23772756    -1.53526191
      16
Molecule       8257 -1614.46326447   O=CCC1CC(=O)C1
O     -0.16947929    -0.00114658    -0.05935560
C      0.01680133     1.18721416    -0.01837793
C      1.36113441     1.85758114    -0.20660187
C      1.34963429     2.86225703    -1.36195119
C      0.50397098     4.16882674    -1.19211247
C      1.74031237     4.96304780    -1.64756212
O      1.91764936     6.09220900    -1.99589303
C      2.64026426     3.71868137    -1.56302703
H     -0.82956667     1.89137357     0.15962672
H      1.60615021     2.38825205     0.72576137
H      2.11435593     1.07998673    -0.36467717
H      1.08237462     2.35085355    -2.29100333
H     -0.39701381     4.28744634    -1.79863256
H      0.25071628     4.39205076    -0.14895438
H      3.28179737     3.74753486    -0.67459454
H      3.26557557     3.51100679    -2.43469807
      15
Molecule       8258 -1509.98042784   O=CCC1CC(=O)N1
O      0.13131141    -0.16116943    -0.42694926
C      0.04015897     1.01368172    -0.18214703
C      1.21413399     1.94771508     0.01695446
C      1.30922817     2.95145267    -1.13966620
C      2.58054577     3.85159232    -1.18580611
C      2.89555701     3.14417068    -2.52881276
O      3.76084972     3.20308094    -3.35709631
N      1.75147071     2.38674143    -2.41968864
H     -0.95727807     1.50915364    -0.11521072
H      1.06028264     2.50703723     0.94933182
H      2.13369557     1.36077476     0.09068331
H      0.37325932     3.51704340    -1.22629521
H      2.39910397     4.92410603    -1.26981598
H      3.31189797     3.65993820    -0.39842788
H      1.37209286     1.65465619    -3.00269160
      14
Molecule       8259 -1447.21881328   O=CCC1CC(=O)O1
O     -0.90380099     0.72372103     0.47789561
C      0.05901324     0.89838154    -0.22225073
C      1.17242607     1.88227316     0.09482493
C      1.41925066     2.86101783    -1.04367423
C      2.72067936     3.68370252    -1.02325404
C      3.05391255     2.88544863    -2.28499999
O      3.93445691     2.80659118    -3.07565220
O      1.87711773     2.17186366    -2.26282997
H      0.19911971     0.33594639    -1.17006562
H      0.91371284     2.42178010     1.01077028
H      2.09380067     1.31005851     0.27063575
H      0.52187863     3.44006229    -1.27715497
H      2.62183255     4.75825878    -1.18282895
H      3.39258801     3.49630077    -0.18348437
      15
Molecule       8260 -1484.19041618   O=CCN1CC(=O)C1
O     -0.18343177    -0.05042319     0.29073041
C     -0.01489282     1.10286976    -0.00342759
C      1.35014774     1.75872057    -0.15590343
N      1.32858161     2.77723011    -1.18124114
C      1.39089513     2.34200872    -2.59976996
C      2.42351135     3.45533541    -2.83443701
O      2.93492998     3.95211062    -3.78937066
C      2.50488695     3.67036267    -1.31454800
H     -0.86311963     1.80245514    -0.17724705
H      1.56813187     2.24156172     0.80777507
H      2.10855010     0.97009952    -0.30876398
H      1.83088910     1.34242346    -2.75024300
H      0.44951177     2.40396817    -3.15490271
H      2.36320194     4.69008406    -0.94158297
H      3.44164118     3.26332068    -0.90116409
      15
Molecule       8261 -1510.90349427   O=CNC1CC(=O)C1
O      0.14043678    -0.32349630     0.46522053
C     -0.04518576     0.85094038     0.23297058
N      0.92154761     1.74451355    -0.12376552
C      2.30994866     1.38757438    -0.26958105
C      3.01930935     1.74804152    -1.61407709
C      4.18055259     2.31769978    -0.78148877
O      5.30104353     2.64579509    -1.03690872
C      3.36610635     2.22519282     0.52017340
H     -1.04244308     1.32986809     0.28798714
H      0.64315601     2.69928024    -0.29185145
H      2.37533713     0.32408541    -0.04244967
H      3.25558556     0.93569150    -2.30504753
H      2.50192782     2.53859034    -2.17057774
H      2.98876458     3.20842086     0.82549336
H      3.85424032     1.75937611     1.37919566
      14
Molecule       8262 -1441.53734255   O=COC1CC(=O)C1
O     -0.50361380     0.13401324    -0.21104739
C     -0.26360866     1.29912404    -0.13130370
O      0.97293575     1.77119000     0.13304006
C      1.16672613     3.17668545     0.20983907
C      1.89122000     3.65076674     1.49959943
C      2.88047791     4.40365001     0.59204535
O      3.69977085     5.25151262     0.78168631
C      2.33347136     3.70812337    -0.66734420
H     -1.01064630     2.10637874    -0.26207962
H      0.22168296     3.69872955     0.03079603
H      1.32980277     4.24259859     2.22561741
H      2.37333377     2.81262926     2.01370923
H      2.98702652     2.89219520    -0.99345609
H      2.09510967     4.34184637    -1.52416270
      15
Molecule       8263 -1526.74183327   CC#CC1CC(=N)O1
C      0.31452859     1.62177833    -0.24277173
C      0.10510619     0.18713043    -0.12687607
C     -0.07566868    -0.99955526    -0.03160931
C     -0.27526796    -2.42617904     0.08315200
C      0.19097663    -3.13170015     1.38656271
C     -1.27724942    -3.45316220     1.55437773
N     -1.95014305    -4.08528601     2.40093969
O     -1.67011207    -2.79856181     0.40432621
H      1.05249422     1.97581062     0.48506202
H      0.67089232     1.89273919    -1.24228575
H     -0.61841584     2.16651767    -0.06205369
H      0.02421956    -2.94542039    -0.83206613
H      0.84457316    -3.99417524     1.25145783
H      0.60187873    -2.46639115     2.14596477
H     -2.94321973    -4.08548299     2.16181746
      16
Molecule       8264 -1647.50477556   CC#CC1CC(=O)C1
C      0.27127064     1.59373655    -0.32181175
C      0.14675742     0.15563340    -0.13164337
C      0.04935673    -1.03562525     0.02028641
C     -0.08588097    -2.46390519     0.22008778
C      0.00824845    -3.00483372     1.69306121
C     -1.27557318    -3.80502333     1.42653742
O     -1.83233899    -4.69174762     2.00386608
C     -1.52512693    -3.08335486     0.09370131
H      1.05052620     1.83189619    -1.05419852
H     -0.66638002     2.03087907    -0.68267179
H      0.53240421     2.09868194     0.61485036
H      0.61327551    -3.00637372    -0.42358672
H      0.89597380    -3.57977692     1.96626432
H     -0.15103486    -2.22078814     2.43952301
H     -2.31528491    -2.33160132     0.18213585
H     -1.73114487    -3.71430042    -0.77389291
      15
Molecule       8265 -1541.16827596   CC#CC1CC(=O)N1
C     -0.01189866     1.51848533    -0.01451102
C     -0.01868732     0.06318408    -0.02149280
C     -0.02458895    -1.14119481    -0.02151429
C     -0.03121693    -2.59499367    -0.03639894
C      0.41326551    -3.32667132     1.27874431
C     -1.03281530    -3.87593810     1.33007164
O     -1.66633045    -4.57723573     2.06965911
N     -1.34575768    -3.23656949     0.15344791
H      0.73441784     1.90752800     0.68667866
H      0.22072171     1.92111024    -1.00628094
H     -0.98740198     1.91580951     0.28622548
H      0.48546159    -2.96777000    -0.92823379
H      1.18869912    -4.08347054     1.15237017
H      0.66637773    -2.65978521     2.10288560
H     -2.22609491    -3.09216417    -0.31932453
      14
Molecule       8266 -1477.84566794   CC#CC1CC(=O)O1
C      0.22857526     1.60273917    -0.21984855
C      0.10112988     0.15879623    -0.10088546
C     -0.00880069    -1.03639424    -0.00590615
C     -0.12503616    -2.47135734     0.10989478
C      0.19063926    -3.12151197     1.48017326
C     -1.27994160    -3.53318329     1.44231157
O     -2.04192011    -4.14280757     2.11886454
O     -1.52812827    -2.93430456     0.23303481
H      1.28188068     1.90088498    -0.25820870
H     -0.25493921     1.96798508    -1.13208552
H     -0.23230800     2.11284803     0.63254964
H      0.33444663    -2.98326628    -0.73986491
H      0.89647994    -3.95291883     1.46587477
H      0.44410117    -2.42584813     2.28015116
      20
Molecule       8267 -1948.47337713   CC#CC1CC(C)C1
C      0.04693769     1.55890079    -0.09384143
C      0.04569419     0.10411854    -0.03198470
C      0.04895256    -1.10029310     0.01485520
C      0.03074211    -2.54678214     0.09359692
C      0.21223278    -3.24014651     1.48292811
C     -0.84124012    -4.29846530     1.05375518
C     -1.83323591    -4.81253314     2.08451657
C     -1.33136622    -3.30327887    -0.03409313
H      0.76258314     1.92756444    -0.83742532
H     -0.94072213     1.94817252    -0.36610724
H      0.31907983     1.99974769     0.87193621
H      0.74810704    -2.97030799    -0.61870682
H      1.21618076    -3.58014404     1.74778634
H     -0.16933568    -2.60028785     2.28417590
H     -0.33412720    -5.14346751     0.57292227
H     -2.35175816    -3.98230220     2.57753361
H     -2.59331486    -5.45253789     1.62217731
H     -1.33220862    -5.40092031     2.86159863
H     -2.15210997    -2.68137412     0.33553656
H     -1.59839708    -3.69525565    -1.01832302
      18
Molecule       8268 -1760.94028978   CC#CC1CC(C)O1
C     -0.22374871     1.42286400     0.11705411
C     -0.06313701    -0.02282907     0.07771740
C      0.06260835    -1.22029697     0.04192800
C      0.22588380    -2.66194033     0.00640609
C      0.45360238    -3.40964021     1.34722236
C     -0.77223206    -4.24886697     0.92930580
C     -1.96268652    -4.30905689     1.86347421
O     -1.01140883    -3.39107906    -0.21634007
H      0.30620709     1.90786873    -0.70999833
H     -1.28076138     1.70129444     0.04294924
H      0.16334354     1.84145614     1.05268760
H      0.96610748    -2.93374105    -0.75932194
H      1.40475669    -3.93365198     1.44714235
H      0.28161815    -2.78398937     2.22439816
H     -0.50230121    -5.26065905     0.59364304
H     -2.23010704    -3.30688995     2.21176222
H     -2.82961141    -4.73748977     1.35053202
H     -1.73565178    -4.93620858     2.73292300
      18
Molecule       8269 -1762.13569532   CC#CC1CC(O)C1
C      0.46599830     1.65388610    -0.58267505
C      0.26560986     0.24117593    -0.29232063
C      0.10525305    -0.92989720    -0.05725471
C     -0.10917598    -2.32969660     0.24572792
C     -0.05394391    -2.80051135     1.73679029
C     -1.21948826    -3.77221080     1.41717840
O     -2.20074698    -4.03890010     2.38346937
C     -1.56159595    -2.90731445     0.17631099
H      1.24628552     1.79965876    -1.33807856
H     -0.45130175     2.11773770    -0.96265768
H      0.76778933     2.20719889     0.31384616
H      0.56002376    -2.95235861    -0.35820178
H      0.88551761    -3.20917775     2.11423418
H     -0.38877871    -1.99679002     2.40065429
H     -0.83588403    -4.75132940     1.11357771
H     -2.56470963    -3.19691547     2.67729226
H     -2.29060495    -2.13150731     0.43218269
H     -1.87549359    -3.40476170    -0.74351213
      20
Molecule       8270 -1941.46158632   CC1CC(CC#C)C1
C      0.01391099     1.59705526     0.14474438
C      0.06958742     0.08102055     0.04232008
C      1.10481098    -0.57490038    -0.91609827
C      1.33330013    -1.68126175     0.14912607
C      2.76018529    -2.19616809     0.36811855
C      2.86339983    -3.12876156     1.48511341
C      2.91621169    -3.89455255     2.41046402
C      0.70351721    -0.73429113     1.20553963
H      1.00452260     2.01263146     0.36293164
H     -0.33775144     2.04821809    -0.79011544
H     -0.66426691     1.91768964     0.94369780
H     -0.92974122    -0.31219128    -0.17732567
H      0.76982397    -0.87949490    -1.91108834
H      1.99369411     0.05785210    -1.02698433
H      0.67011803    -2.53221835    -0.03626746
H      3.11912461    -2.68230271    -0.54931592
H      3.42925318    -1.34231081     0.54170747
H      2.97595399    -4.57157050     3.22595979
H      1.47476187    -0.15044262     1.72169863
H      0.03996698    -1.17019338     1.95563473
      18
Molecule       8271 -1756.04508842   CC1CC(CC#C)O1
C      0.35977233     1.48351044     0.20846024
C      0.00556657     0.03707504    -0.06585539
C      0.58524314    -0.65455834    -1.32014871
C      1.12193951    -1.69703019    -0.31879710
C      2.62523381    -1.98330664    -0.32867424
C      3.04686390    -2.87171474     0.74669475
C      3.37445224    -3.61433448     1.63268836
O      0.71378615    -0.88520909     0.80168044
H      1.43501981     1.65007806     0.09092530
H     -0.17538375     2.14574277    -0.48115486
H      0.08044892     1.75729797     1.23076253
H     -1.07956611    -0.11101191     0.03279190
H     -0.12658961    -1.00890162    -2.06674529
H      1.37059652    -0.07498196    -1.81367907
H      0.57020148    -2.64681780    -0.33343260
H      2.88249204    -2.42667376    -1.30064899
H      3.16176335    -1.02885462    -0.26190028
H      3.66861188    -4.26288559     2.41998892
      19
Molecule       8272 -1860.08051079   CC1CC(CC#N)C1
C      0.01919005     1.59176733     0.14582836
C      0.06756697     0.07642686     0.03516651
C      1.11217658    -0.57929726    -0.91381774
C      1.31484403    -1.69401328     0.14691894
C      2.73715993    -2.21918510     0.37255596
C      2.81675843    -3.16168524     1.48804667
N      2.85549175    -3.90336438     2.37356923
C      0.68187930    -0.74871013     1.20247719
H      1.00868435     2.00097518     0.38008848
H     -0.31762564     2.04939924    -0.79108386
H     -0.66845947     1.91034322     0.93708287
H     -0.93024112    -0.31101982    -0.19964445
H      0.79094354    -0.87716508    -1.91495359
H      2.00652278     0.04829887    -1.00677928
H      0.64868723    -2.53858770    -0.05360163
H      3.10804985    -2.71820323    -0.53103417
H      3.41870512    -1.38393606     0.57431424
H      1.45066984    -0.17199766     1.72994212
H      0.00795173    -1.18593135     1.94201728
      17
Molecule       8273 -1674.04968112   CC1CC(CC#N)O1
C      0.35486185     1.49196505     0.18633900
C      0.00213296     0.04182017    -0.06389184
C      0.57927576    -0.67067872    -1.30927366
C      1.12071380    -1.69296459    -0.29077559
C      2.62855587    -1.96248928    -0.30040832
C      3.05611281    -2.81881806     0.80393752
N      3.38623214    -3.50688218     1.67122211
O      0.71763917    -0.86832807     0.81561823
H      1.42907101     1.66039276     0.06231393
H     -0.18467177     2.14126799    -0.51183434
H      0.07781167     1.78076891     1.20489545
H     -1.08078983    -0.10986772     0.04318367
H     -0.13392497    -1.04291365    -2.04528396
H      1.35967463    -0.09733250    -1.81726303
H      0.57929509    -2.64848158    -0.29054246
H      2.90323794    -2.44462365    -1.24655726
H      3.16680788    -1.01039060    -0.24425778
      18
Molecule       8274 -1729.15191510   CC1CN(CC#N)C1
C     -0.15023929     1.55152746    -0.05947462
C     -0.06408513     0.03118323    -0.01227103
C      1.09663782    -0.58258157    -0.84292603
N      1.89727583    -0.65951436     0.39584863
C      2.76463369    -1.80234045     0.57105723
C      3.48538478    -1.73925374     1.84842139
N      4.03851839    -1.70114379     2.86160083
C      0.67898775    -0.54285275     1.22537434
H      0.82912464     2.00288521     0.12905577
H     -0.50018705     1.89615367    -1.03848440
H     -0.84753653     1.92881796     0.69602459
H     -1.04133779    -0.41696599    -0.20178970
H      0.83710579    -1.57117726    -1.25631315
H      1.54124771     0.02917919    -1.63591763
H      2.22549318    -2.77028473     0.53373457
H      3.50246973    -1.81847418    -0.24031172
H      0.78697712     0.09976851     2.10486380
H      0.27601782    -1.51851590     1.54179404
      18
Molecule       8275 -1754.76747914   OC1CC(CC#C)C1
O     -0.19834301     1.47559052    -0.04027058
C     -0.02659171     0.07851276     0.00227205
C      0.31342343    -0.59989956     1.36010883
C     -0.73487402    -1.69311940     1.01195055
C     -1.62696962    -2.22287378     2.13976009
C     -2.65742185    -3.13994838     1.66504022
C     -3.49487595    -3.89307713     1.24458242
C     -1.34719282    -0.71523668    -0.02875884
H      0.67076616     1.88909678    -0.03090480
H      0.65899379    -0.26251733    -0.78695944
H      1.34432761    -0.90952773     1.55036113
H     -0.03325322     0.03404972     2.18310171
H     -0.25784496    -2.53822784     0.50637968
H     -1.00519576    -2.72788677     2.89139978
H     -2.09949510    -1.37528007     2.65403936
H     -4.24017946    -4.55807877     0.88500360
H     -2.14444322    -0.11182200     0.41697207
H     -1.69206715    -1.11481835    -0.98378031
      17
Molecule       8276 -1673.20756341   OC1CC(CC#N)C1
O     -0.19155813     1.47196364    -0.03276655
C     -0.01149678     0.07799769     0.00429901
C      0.30574107    -0.60396206     1.36740957
C     -0.73160125    -1.69856759     0.99539646
C     -1.63854407    -2.22735470     2.11191720
C     -2.65589304    -3.15352944     1.61533745
N     -3.44975895    -3.88389369     1.20068038
C     -1.32879887    -0.72111436    -0.05417632
H      0.67371489     1.89329306    -0.04393876
H      0.69004312    -0.25681369    -0.77281387
H      1.33235750    -0.91436736     1.57658052
H     -0.05710265     0.02805998     2.18460904
H     -0.24329712    -2.54304545     0.50066331
H     -1.04299437    -2.74272007     2.87521638
H     -2.14237973    -1.39268466     2.61368416
H     -2.13590982    -0.11996331     0.37652856
H     -1.65400757    -1.12195646    -1.01526776
      17
Molecule       8277 -1624.40866205   OC1CN(CC#C)C1
O      0.09179136     1.46870195    -0.01135990
C      0.07552286     0.06280057    -0.02886915
C      0.23601589    -0.61684055     1.35756027
N     -1.23794310    -0.70871772     1.42632744
C     -1.82113916    -1.87008184     2.07508048
C     -3.27950872    -1.86799922     1.99769222
C     -4.47803433    -1.87445682     1.91606937
C     -1.33553514    -0.58313409    -0.04466051
H     -0.53122792     1.75469258     0.66693950
H      0.76907845    -0.24499217    -0.81165670
H      0.73407986    -1.59860839     1.28406656
H      0.70796974    -0.02957309     2.15262835
H     -1.44011940    -2.81701667     1.64032164
H     -1.50974220    -1.86611984     3.12796495
H     -5.53802444    -1.87791850     1.85289116
H     -2.16541382     0.02980484    -0.40900943
H     -1.34350798    -1.55447227    -0.56634176
      16
Molecule       8278 -1541.74872222   OC1CN(CC#N)C1
O      0.12164425     1.46030874    -0.02833385
C      0.08359469     0.05720984    -0.03187348
C      0.23502095    -0.61680154     1.35988564
N     -1.24099764    -0.70372463     1.42175081
C     -1.82709879    -1.85729024     2.06914430
C     -3.29334903    -1.80396520     2.03484444
N     -4.44691981    -1.77019645     1.99146874
C     -1.33541287    -0.57300500    -0.05079289
H     -0.50167739     1.77019154     0.63900635
H      0.77440057    -0.26939011    -0.80905624
H      0.73016159    -1.59961635     1.29482656
H      0.70114772    -0.02556941     2.15475841
H     -1.50998028    -2.81652321     1.61445039
H     -1.50680502    -1.88023253     3.11758587
H     -2.15807944     0.05137215    -0.41130370
H     -1.35536068    -1.54259994    -0.57406276
      19
Molecule       8279 -1812.40234134   CC1CC(C1)NC=O
C     -0.24426857     1.51404248    -0.10014530
C     -0.04508145     0.00115448    -0.07354096
C      1.22554865    -0.49346712    -0.83001629
C      1.96426567    -0.56981632     0.53385571
C      0.58447399    -0.54138065     1.24583618
N      2.85658327    -1.67516707     0.78414237
C      4.14977895    -1.53105104     1.18482580
O      4.71229933    -0.47494242     1.38110714
H      0.66711882     2.04666131     0.19452169
H     -0.51745131     1.85713083    -1.10387212
H     -1.04122358     1.81791169     0.58711706
H     -0.97274858    -0.49479590    -0.37142749
H      1.08163661    -1.48920474    -1.26219783
H      1.65106162     0.16098176    -1.59552774
H      2.54320777     0.33195926     0.73335246
H      0.49588418     0.07451244     2.14483695
H      0.23496427    -1.55249957     1.47923726
H      2.50707821    -2.61256793     0.65585648
H      4.64709859    -2.51312093     1.31633143
      18
Molecule       8280 -1743.48925145   CC1CC(C1)OC=O
C     -0.29084467     1.41938095    -0.03252764
C      0.01556751    -0.07515155     0.00497338
C      1.28951531    -0.49925819    -0.79136620
C      2.06534809    -0.53097876     0.54237788
C      0.72526039    -0.56231780     1.30724509
O      2.91467274    -1.65894828     0.73667295
C      4.19655700    -1.45368404     1.08978843
O      4.97054546    -2.34465501     1.27149800
H      0.58907447     2.02138304     0.22283698
H     -0.62270661     1.72775006    -1.02974876
H     -1.08325834     1.67626839     0.67863958
H     -0.88364320    -0.63930580    -0.25373033
H      1.20284416    -1.50836136    -1.20132118
H      1.65325875     0.17480864    -1.57124563
H      2.63438362     0.38770750     0.72295210
H      0.63908370     0.06143770     2.20078475
H      0.46000114    -1.59136980     1.56133005
H      4.44611091    -0.37849411     1.19070294
      20
Molecule       8281 -1916.20935027   CC1CC(CC=O)C1
C      0.15746301     1.64760364     0.18512267
C      0.10393541     0.13120212     0.09117613
C      1.02417728    -0.59613510    -0.93094209
C      1.24975451    -1.71437420     0.12318417
C      2.64288148    -2.33496479     0.24920218
C      2.70116764    -3.36250766     1.35585390
O      3.44364926    -3.32326117     2.30294894
C      0.76045577    -0.72081783     1.21443231
H      1.18615697     1.99592700     0.33266854
H     -0.22574694     2.11730548    -0.72783712
H     -0.44222171     2.01608996     1.02500618
H     -0.93216830    -0.19508313    -0.05595863
H      0.60270601    -0.88153361    -1.89839665
H      1.94435353    -0.02685980    -1.10572521
H      0.50689389    -2.50907894    -0.01619011
H      2.89319614    -2.84653430    -0.69238845
H      3.40435414    -1.57159402     0.43724139
H      1.96715058    -4.19623545     1.24051389
H      1.60382593    -0.19080803     1.67158048
H      0.12066276    -1.10564872     2.01264827
      18
Molecule       8282 -1731.19947850   CC1CC(CC=O)O1
C      0.47427888     1.46018618     0.28047734
C      0.03869753     0.04508514    -0.03473679
C      0.53670211    -0.62399659    -1.33652688
C      1.05481094    -1.73363629    -0.39939884
C      2.53423547    -2.10736248    -0.45458527
C      2.94296360    -2.96846212     0.72326330
O      3.48570997    -4.03997592     0.62829858
O      0.73106260    -0.94641673     0.76981698
H      1.55113055     1.58081487     0.12730993
H     -0.05271378     2.17305403    -0.36326046
H      0.24520553     1.70755004     1.32182734
H     -1.04742896    -0.05523486     0.10175927
H     -0.21961713    -0.91101176    -2.06794567
H      1.33302730    -0.06609865    -1.83615893
H      0.44006020    -2.64472483    -0.43217458
H      2.76557202    -2.64130034    -1.38164772
H      3.12469591    -1.18166986    -0.41945791
H      2.69679658    -2.53111880     1.71479153
      19
Molecule       8283 -1787.59940207   CC1CN(CC=O)C1
C     -0.06912776     1.61384325    -0.08776829
C     -0.07747535     0.09011944    -0.07607518
C      1.10406889    -0.57283389    -0.83662553
N      1.80271726    -0.74207287     0.45278058
C      2.59299154    -1.92523098     0.68412041
C      3.42522751    -1.79602578     1.95050624
O      3.70584563    -2.70996529     2.68046935
C      0.53735768    -0.55606809     1.19456850
H      0.91911383     1.99855788     0.18452014
H     -0.32166808     2.00178592    -1.08050348
H     -0.79738355     2.01774367     0.62375146
H     -1.06370285    -0.29135904    -0.34800511
H      0.81693524    -1.52665211    -1.30741016
H      1.64301583     0.03671374    -1.57165424
H      2.01236468    -2.86438242     0.73279125
H      3.31047874    -2.02855367    -0.14439595
H      3.77432263    -0.75593257     2.14214554
H      0.61660663     0.06579322     2.09368991
H      0.05085575    -1.50782744     1.46325761
      18
Molecule       8284 -1683.69575668   CN1CC(C1)NC=O
C     -0.13117136     1.52404340    -0.08670436
N     -0.05012206     0.09313769     0.09291271
C     -1.22002143    -0.62201978     0.63169493
C     -0.24098490    -1.56070610     1.38322853
C      0.80837841    -0.44020518     1.16478352
N     -0.55715624    -1.96772676     2.72527761
C     -0.55066841    -3.26614095     3.14133425
O     -0.28350391    -4.22421258     2.44953064
H      0.83846526     1.91321137    -0.41465182
H     -0.86671826     1.76036970    -0.86279518
H     -0.42208490     2.06263565     0.83651802
H     -1.81334524    -0.01597002     1.34108216
H     -1.89418717    -1.05565535    -0.11386915
H     -0.01236651    -2.46466520     0.82155583
H      1.82203594    -0.72254084     0.86280864
H      0.86969478     0.22453985     2.04621440
H     -0.79784334    -1.25821605     3.40019572
H     -0.82439009    -3.35057290     4.21197607
      18
Molecule       8285 -1663.70958009   CN1CC(C1)OC=N
C     -0.03502087     1.50132913     0.08189679
N      0.00856114     0.06018146     0.19239409
C     -1.22391890    -0.65405277     0.58233852
C     -0.34534551    -1.63405491     1.38316547
C      0.74499653    -0.53861073     1.32304874
O     -0.84586633    -1.97344600     2.65901654
C     -0.55625673    -3.19562309     3.14896671
N     -0.90570410    -3.50550572     4.32054812
H      0.96859584     1.88732926    -0.12557192
H     -0.68345210     1.78952081    -0.75225060
H     -0.41154618     1.99586348     0.99729904
H     -1.86980973    -0.08228306     1.26812958
H     -1.82487715    -1.04211734    -0.24614688
H     -0.08009199    -2.53347393     0.81879702
H      1.77799458    -0.83126133     1.10751679
H      0.71877160     0.06933163     2.24201433
H     -0.02275006    -3.83675411     2.43287320
H     -0.62805522    -4.46354892     4.52265439
      17
Molecule       8286 -1614.06667849   CN1CC(C1)OC=O
C     -0.07702553     1.50156098     0.10373487
N      0.00358379     0.05997775     0.18916381
C     -1.19180804    -0.68884007     0.62558186
C     -0.24915226    -1.65673180     1.36976435
C      0.80889882    -0.53860077     1.27237181
O     -0.64628598    -2.01773061     2.68220550
C     -0.65825660    -3.32333064     3.01867867
O     -0.97988792    -3.70734997     4.10145484
H      0.90606028     1.91249392    -0.14848273
H     -0.77339251     1.78642450    -0.69179298
H     -0.41690250     1.97342719     1.04486008
H     -1.81998437    -0.14243483     1.34767241
H     -1.81991811    -1.08191479    -0.18022056
H      0.00576002    -2.54750760     0.78811354
H      1.83486010    -0.80742433     1.00129807
H      0.81791064     0.05564187     2.20047310
H     -0.34036036    -3.98245630     2.18709544
      17
Molecule       8287 -1624.49525835   OC1CC(C1)NC=O
O      0.27476364     1.41872361    -0.11059970
C      0.12204596     0.02081131     0.01036296
C      0.14641255    -0.53083244     1.46680072
C     -1.40708110    -0.60577052     1.42634350
C     -1.33731746    -0.50649254    -0.12479161
N     -2.06813855    -1.73756210     2.02551167
C     -3.06184302    -1.62714764     2.95086881
O     -3.50739146    -0.58439215     3.38010432
H     -0.35098622     1.85351278     0.47862358
H      0.85325619    -0.40699507    -0.67779763
H      0.59743689    -1.52732481     1.51697945
H      0.60997551     0.10464334     2.22549041
H     -1.87263950     0.27395897     1.87371298
H     -2.05185032     0.14832854    -0.62976068
H     -1.37095543    -1.49502774    -0.59447336
H     -1.78422101    -2.66461459     1.74745930
H     -3.42834015    -2.62059033     3.27744838
      17
Molecule       8288 -1605.67311183   OC1CC(C1)OC=N
O      0.54410780     0.33456477    -0.85932216
C     -0.17114139    -0.36653761     0.11945173
C      0.13434848    -0.13898649     1.62843888
C     -1.37613510    -0.28910479     1.90954575
C     -1.65856071    -0.00931375     0.40875682
O     -1.64022403    -1.64400300     2.27608735
C     -2.90194613    -1.92946581     2.65128401
N     -3.24473299    -3.12574371     2.86247491
H      0.48220435     1.27585051    -0.66434799
H     -0.07114621    -1.42339839    -0.13769765
H      0.79872601    -0.83641364     2.14073748
H      0.46665144     0.88756432     1.81470476
H     -1.82695019     0.38681166     2.64333751
H     -1.84704172     1.05685395     0.24002891
H     -2.44258418    -0.59481884    -0.07594328
H     -3.53979355    -1.04022182     2.75684252
H     -4.21610745    -3.15898859     3.16498365
      16
Molecule       8289 -1555.94424143   OC1CC(C1)OC=O
O      0.73943598     0.48243338    -0.72448892
C     -0.09845864    -0.30004971     0.07802246
C     -0.00911972    -0.20622749     1.62998410
C     -1.54777787    -0.36500092     1.67903664
C     -1.61613319     0.03254143     0.18491569
O     -1.90774575    -1.74042701     1.85221008
C     -2.80857355    -2.05614763     2.80037305
O     -3.16312742    -3.17675913     3.00932585
H      0.64017009     1.40378689    -0.46142163
H      0.04762258    -1.33046737    -0.25467362
H      0.58330844    -0.94873321     2.16722442
H      0.28984625     0.79807183     1.94913968
H     -2.10000306     0.25103943     2.39493568
H     -1.79428605     1.10773632     0.07501945
H     -2.31922962    -0.51746484    -0.44282734
H     -3.17556816    -1.16941407     3.35413773
      18
Molecule       8290 -1729.07033887   OC1CC(CC=O)C1
O     -0.20693069     1.47564695    -0.03903768
C     -0.01484198     0.08236604    -0.00010334
C      0.33045528    -0.59713482     1.35570745
C     -0.69466368    -1.70953501     0.99766678
C     -1.56418821    -2.28387660     2.11989729
C     -2.61474164    -3.23438409     1.59171792
O     -2.72530379    -4.38969801     1.91419232
C     -1.32422723    -0.72893552    -0.03629567
H      0.65535357     1.90315381    -0.04898863
H      0.67551028    -0.24806706    -0.78952151
H      1.36491212    -0.89032142     1.55121591
H     -0.03394449     0.02426844     2.18005681
H     -0.18892546    -2.53003079     0.47713180
H     -0.95767247    -2.81466900     2.86047681
H     -2.08146073    -1.45629168     2.62689633
H     -3.30708403    -2.78463550     0.84194408
H     -2.12670201    -0.13667384     0.41556953
H     -1.66481793    -1.12017521    -0.99708768
      17
Molecule       8291 -1600.28092296   OC1CN(CC=O)C1
O      0.09226880     1.53628581     0.07847439
C      0.13100978     0.13345765    -0.00189347
C      0.22512738    -0.60699699     1.35970800
N     -1.24369862    -0.77828609     1.31770351
C     -1.83617433    -1.97688821     1.86027685
C     -3.35172246    -1.86519436     1.92482524
O     -4.11006075    -2.78777285     1.78486281
C     -1.24800186    -0.56271899    -0.14822683
H     -0.57411302     1.77213853     0.73425597
H      0.88705118    -0.11181098    -0.74777474
H      0.78096852    -1.55507041     1.28147144
H      0.60491094    -0.03350619     2.21231001
H     -1.56846858    -2.90290681     1.32060532
H     -1.49189217    -2.09327273     2.89914771
H     -3.70889495    -0.83114313     2.13392359
H     -2.07279326     0.04602734    -0.53363569
H     -1.18747589    -1.49971696    -0.72521564
      19
Molecule       8292 -1804.17067212   CCN=C1CC(C)O1
C     -0.57376407     1.42227863    -0.01419310
C      0.02161607     0.02204790     0.14046671
N      0.62949575    -0.41110698    -1.11548181
C      1.80627995    -0.83229015    -1.11576057
C      2.75756505    -1.34860392    -2.17214516
C      3.73416003    -1.51544060    -0.98502790
C      4.99336473    -0.67826003    -0.96565807
O      2.70967870    -0.98974219    -0.07280830
H      0.20990092     2.15741831    -0.22277608
H     -1.28666342     1.44612080    -0.84337081
H     -1.09160768     1.72522039     0.90153550
H      0.72998389     0.00119865     0.97902961
H     -0.78294541    -0.68551662     0.37970816
H      2.43933805    -2.26607995    -2.66988675
H      3.05299134    -0.61154699    -2.92208609
H      3.94385554    -2.55743394    -0.72321347
H      4.77343074     0.36094781    -1.22884398
H      5.45155239    -0.69347023     0.02765010
H      5.71997133    -1.07317995    -1.68369791
      19
Molecule       8293 -1806.59599622   CCCC1CC(=N)O1
C     -0.27822993     1.55483587     0.10579154
C      0.06706803     0.06410232     0.07091956
C      0.46880064    -0.42222794    -1.32654745
C      0.84379329    -1.88913613    -1.36245876
C      1.56291850    -2.43556711    -2.61536476
C      2.71491764    -2.67124288    -1.66212221
N      3.86985205    -3.14685531    -1.77011529
O      2.04939110    -2.17324992    -0.56114154
H      0.57475856     2.16589044    -0.20937401
H     -1.11479043     1.78551562    -0.56335629
H     -0.56060935     1.87327838     1.11377883
H      0.88914332    -0.14550587     0.76461854
H     -0.79142868    -0.52194511     0.42472466
H     -0.35839898    -0.26615057    -2.03306969
H      1.31610547     0.16853262    -1.69896994
H      0.02427388    -2.51991554    -1.00189529
H      1.14462168    -3.33975324    -3.05996855
H      1.76217227    -1.70187646    -3.39915182
H      4.35572950    -3.14222562    -0.87147275
      20
Molecule       8294 -1923.99988033   CCCC1CC(=O)C1
C     -0.08026917     1.57836590     0.15125397
C     -0.04230738     0.04877007     0.09591486
C     -1.42739741    -0.58095733    -0.09154321
C     -1.40532440    -2.10405812    -0.14057639
C     -1.07556979    -2.86764102     1.18526475
C     -2.31310544    -3.74212920     0.92922903
O     -2.71363739    -4.76910459     1.39432790
C     -2.78238607    -2.83866669    -0.22187049
H      0.92154621     1.99833802     0.28356556
H     -0.49815702     1.99736940    -0.77087930
H     -0.70095692     1.92930708     0.98322414
H      0.61322596    -0.27321809    -0.72408807
H      0.41168577    -0.34057643     1.01654855
H     -2.08965670    -0.25797343     0.72516652
H     -1.87860972    -0.19701190    -1.01692540
H     -0.74505779    -2.44102025    -0.94638194
H     -0.12164006    -3.39501015     1.26438234
H     -1.20277081    -2.24768668     2.08115744
H     -3.62470880    -2.20542230     0.08149333
H     -3.04909343    -3.34467670    -1.15332767
      19
Molecule       8295 -1819.71910175   CCCC1CC(=O)N1
C     -0.01366888     1.58317258     0.06788336
C      0.10542338     0.05723986     0.03501395
C      0.58848514    -0.47845480    -1.31779037
C      0.69927238    -1.99705987    -1.36574619
C      1.41957118    -2.62629782    -2.59626697
C      2.42865075    -3.20627879    -1.57451192
O      3.39285419    -3.92141215    -1.61501234
N      1.77038607    -2.58382556    -0.54008190
H      0.95128260     2.05938739    -0.13743433
H     -0.72494831     1.94079846    -0.68478813
H     -0.35767951     1.93517478     1.04516332
H      0.79918253    -0.26992547     0.82076767
H     -0.86632299    -0.39341598     0.27732589
H     -0.10488238    -0.15894660    -2.10761303
H      1.56709851    -0.04379247    -1.56022930
H     -0.27787311    -2.45516388    -1.16452525
H      0.85494878    -3.38410600    -3.14187644
H      1.84891708    -1.90921822    -3.29893906
H      1.88294424    -2.67029856     0.45931241
      18
Molecule       8296 -1757.88620120   CCCC1CC(=O)O1
C     -0.00666706     1.56106005    -0.21636552
C     -0.08819977     0.05244960     0.02861117
C      0.91497610    -0.43420880     1.08115029
C      0.82157930    -1.92137643     1.35174401
C      1.53584384    -2.48885755     2.59286250
C      0.11684989    -2.80733027     3.06542581
O     -0.41054841    -3.30603356     4.00612525
O     -0.48106082    -2.29424681     1.94303136
H      0.98932391     1.85474532    -0.56642938
H     -0.73207912     1.87929984    -0.97095553
H     -0.21347065     2.12259146     0.70130866
H     -1.09840608    -0.21960641     0.35444249
H      0.08703694    -0.48459654    -0.91287659
H      1.94091405    -0.21286196     0.75587152
H      0.76021316     0.10725362     2.02380753
H      0.96956804    -2.50737748     0.43949739
H      2.16477002    -3.36718808     2.43992282
H      2.06352376    -1.76192761     3.21355434
      19
Molecule       8297 -1794.22088198   CCCN1CC(=O)C1
C     -0.02473220     1.59511697    -0.00145913
C     -0.02164940     0.06448832     0.01094371
C     -1.42962825    -0.52682195    -0.06723707
N     -1.41582506    -1.97811580    -0.03350473
C     -0.91474035    -2.69683793    -1.23022359
C     -2.12781604    -3.63042509    -1.10614890
O     -2.45880446    -4.66509400    -1.59891134
C     -2.72338120    -2.67339875    -0.06351959
H      0.99291465     1.99302893     0.04955419
H     -0.48906844     1.98569891    -0.91371495
H     -0.58209928     1.99798994     0.85150210
H      0.57364032    -0.30838611    -0.83272578
H      0.46312671    -0.30997840     0.91970698
H     -2.01944420    -0.17840481     0.79000754
H     -1.94014889    -0.14658453    -0.97711762
H     -0.95677416    -2.11222343    -2.16564394
H      0.07964281    -3.14500541    -1.13705318
H     -3.05376908    -3.10167905     0.88883080
H     -3.54795094    -2.07971702    -0.49390828
      18
Molecule       8298 -1734.71353153   CCOC1CC(=O)C1
C     -0.23553223     1.42404334    -0.14236448
C      0.18189289    -0.03551463    -0.09220861
O      0.38168240    -0.39918904     1.26347084
C      0.75099360    -1.73677549     1.44038803
C      2.23439796    -2.12594719     1.11447290
C      2.30986494    -2.73454931     2.52422203
O      3.07172742    -3.48247607     3.06371488
C      0.97124191    -2.10074518     2.93063878
H      0.54018868     2.06047361     0.29269697
H     -0.40160708     1.73700040    -1.17734825
H     -1.16028692     1.57792009     0.42073974
H     -0.59332947    -0.67804922    -0.54204316
H      1.10706319    -0.19356869    -0.66973597
H      0.03774113    -2.40976599     0.94274343
H      2.44243932    -2.79739927     0.27835295
H      2.86849031    -1.23596541     1.03232380
H      1.12073759    -1.19552104     3.52906937
H      0.24418601    -2.74526657     3.42876524
      17
Molecule       8299 -1610.66683218   COCC1CC(=N)O1
C      0.39478862     0.88539684     0.36995003
O     -0.49434715     0.26947185    -0.54595212
C      0.13148060    -0.48365244    -1.55549607
C      0.59373486    -1.85946910    -1.10844200
C      1.31385875    -2.73087242    -2.15896446
C      2.49409869    -2.62100505    -1.21655722
N      3.66503919    -3.06556032    -1.21058950
O      1.82736291    -1.82742357    -0.30312925
H      0.94991043     0.15506562     0.96997761
H      1.12039102     1.52865478    -0.15086196
H     -0.21664086     1.50555497     1.02963884
H     -0.61958519    -0.62542221    -2.34296094
H      0.98512362     0.06009298    -1.99378887
H     -0.19566956    -2.36108159    -0.54178157
H      0.92611915    -3.74013096    -2.30133990
H      1.46938921    -2.26006111    -3.13257157
H      4.17214586    -2.76715503    -0.37567723
      18
Molecule       8300 -1730.37430355   COCC1CC(=O)C1
C     -0.15492718     1.37030283    -0.19650685
O     -0.09218633    -0.03400922    -0.11918841
C      0.76597156    -0.60284436    -1.08203026
C      0.73628699    -2.10903003    -0.92183371
C     -0.61018096    -2.81460129    -1.27730759
C      0.17466709    -3.73189852    -2.22755468
O     -0.09676738    -4.72038589    -2.84361658
C      1.47399537    -2.92913358    -2.02627156
H      0.83076753     1.83361585    -0.03145145
H     -0.53233695     1.70960516    -1.17432498
H     -0.83983133     1.71099261     0.58359780
H      0.44003661    -0.32458615    -2.10153565
H      1.79522848    -0.22229051    -0.95894510
H      1.07659729    -2.37236869     0.08236209
H     -1.14883052    -3.31867449    -0.47127585
H     -1.31746246    -2.16749274    -1.80775898
H      1.73784600    -2.34369210    -2.91498754
H      2.34854373    -3.51303229    -1.72845180
      17
Molecule       8301 -1626.01759632   COCC1CC(=O)N1
C     -0.00318436     1.36892896    -0.13453350
O     -0.03119935    -0.03996622    -0.13644635
C     -1.30261075    -0.56952502     0.16647105
C     -1.19790737    -2.08102264     0.10466351
C     -2.53756717    -2.87262357     0.08924466
C     -2.11599152    -3.33355599    -1.33233569
O     -2.58608220    -4.02580615    -2.19333027
N     -0.94576526    -2.62033256    -1.23534825
H      1.01622384     1.67589123    -0.37955140
H     -0.69252351     1.79136460    -0.88216277
H     -0.27175346     1.77989946     0.85115763
H     -1.63105049    -0.25637135     1.17278475
H     -2.05579640    -0.21524340    -0.55795866
H     -0.47199819    -2.42937023     0.84742141
H     -2.61960038    -3.67776714     0.82050892
H     -3.44330955    -2.26257154     0.10945662
H     -0.19154449    -2.45779717    -1.88544376
      16
Molecule       8302 -1561.83969289   COCC1CC(=O)O1
C      0.36970007     0.87211970     0.39446592
O     -0.46873618     0.31581687    -0.60538652
C      0.20241153    -0.43529702    -1.58492216
C      0.55768941    -1.84612825    -1.14736990
C      1.32646697    -2.71880337    -2.15544461
C      2.43268966    -2.68297021    -1.09969040
O      3.52754282    -3.11734094    -0.95117147
O      1.71570934    -1.89547518    -0.23256543
H      0.84807702     0.10484811     1.01377450
H      1.15665546     1.49923674    -0.05093407
H     -0.26812115     1.49843584     1.02227765
H     -0.48505071    -0.51550096    -2.43645646
H      1.11568947     0.07647933    -1.93227649
H     -0.29812227    -2.32611147    -0.66648916
H      0.92096450    -3.71109282    -2.35642823
H      1.59730034    -2.23565597    -3.09716482
      17
Molecule       8303 -1616.96451722   OCCC1CC(=N)O1
O      0.35796506     1.35045892     0.30900956
C      0.13086517    -0.00364084    -0.04374340
C     -1.28988882    -0.46759243     0.29444720
C     -1.52636672    -1.92772409    -0.02984868
C     -2.97684689    -2.45745462    -0.02799204
C     -2.73491352    -2.67894522    -1.50605284
N     -3.41384452    -3.13587025    -2.45489580
O     -1.44247333    -2.19348275    -1.47824761
H     -0.16855909     1.90163490    -0.27850776
H      0.33575193    -0.18797094    -1.10797548
H      0.85874797    -0.58640846     0.53214944
H     -1.47492623    -0.30621911     1.36356996
H     -2.01878133     0.14238649    -0.25624582
H     -0.81141146    -2.57434684     0.48987360
H     -3.16037488    -3.36575163     0.54760081
H     -3.74628480    -1.71779852     0.20217119
H     -2.88327450    -3.12826413    -3.32777937
      18
Molecule       8304 -1734.45813517   OCCC1CC(=O)C1
O     -0.16209232     1.45856167     0.12146602
C     -0.01516190     0.04771394     0.09330111
C     -1.39980495    -0.56156009    -0.09076520
C     -1.38525279    -2.08372174    -0.13357114
C     -1.07467699    -2.84914268     1.19632223
C     -2.31460470    -3.71638875     0.92544568
O     -2.72449037    -4.74309972     1.38206980
C     -2.76828223    -2.80491081    -0.22578300
H      0.70662858     1.85045349     0.24895699
H      0.64153968    -0.26995166    -0.73374070
H      0.43661938    -0.32555454     1.02702365
H     -2.04475933    -0.21702852     0.72812489
H     -1.83213611    -0.16440045    -1.01723429
H     -0.72317810    -2.43143373    -0.93344967
H     -0.12427089    -3.38108751     1.28667029
H     -1.21075083    -2.22835051     2.09021331
H     -3.60571253    -2.16442534     0.07523058
H     -3.03351575    -3.30380646    -1.16133481
      17
Molecule       8305 -1629.86924945   OCCC1CC(=O)N1
O     -0.04516658     1.46265367     0.05041435
C      0.01596310     0.05325739    -0.08677744
C     -1.38218305    -0.49866846     0.16463287
C     -1.45215065    -2.01707059     0.07928289
C     -2.86971676    -2.66392461     0.09278418
C     -2.50635550    -3.23458876    -1.30027983
O     -3.02666867    -3.95600884    -2.10676136
N     -1.28992992    -2.59255573    -1.26860723
H      0.82934114     1.82267357    -0.12347756
H      0.35281610    -0.23470155    -1.09654716
H      0.72537043    -0.38974238     0.63241883
H     -1.70690038    -0.18120844     1.16278507
H     -2.07506405    -0.05625098    -0.56005858
H     -0.77203690    -2.47370702     0.81005053
H     -3.03668118    -3.42583416     0.85580523
H     -3.70141861    -1.95668351     0.08879971
H     -0.49035240    -2.66880546    -1.88023910
      16
Molecule       8306 -1568.19008872   OCCC1CC(=O)O1
O      0.33229424     1.35791405     0.26168761
C      0.12226813    -0.01001533    -0.04266880
C     -1.30707343    -0.46542135     0.27313998
C     -1.52931368    -1.93900841     0.00550113
C     -2.97376113    -2.47284794    -0.01355285
C     -2.68372118    -2.74551941    -1.49008117
O     -3.24717959    -3.19623253    -2.43336615
O     -1.40014366    -2.26252441    -1.43109847
H     -0.15527125     1.88330236    -0.38048279
H      0.35942468    -0.23696281    -1.09159422
H      0.83382051    -0.56610369     0.57830471
H     -1.52358892    -0.25887474     1.32827081
H     -2.02106949     0.11746512    -0.32431739
H     -0.82760690    -2.56284739     0.56748228
H     -3.17397206    -3.36786680     0.57730547
H     -3.75830017    -1.73390334     0.16078691
      17
Molecule       8307 -1605.52250956   OCCN1CC(=O)C1
O      0.11244366     1.42154110     0.02251049
C      0.03440392     0.00249713     0.03691345
C     -1.43388848    -0.39570190     0.05493739
N     -2.11004269    -0.08008738    -1.18817932
C     -2.44497748     1.33816741    -1.47951030
C     -3.83557655     0.86175895    -1.91256401
O     -4.76806333     1.34665869    -2.47844129
C     -3.51661730    -0.52245627    -1.32476359
H      1.02825204     1.67444338    -0.12329685
H      0.50980984    -0.43409031    -0.85317157
H      0.52830849    -0.41210810     0.92990777
H     -1.48954375    -1.48013242     0.20545767
H     -1.91825962     0.08282452     0.92922991
H     -2.49051790     1.98535409    -0.59047322
H     -1.81742114     1.82590600    -2.23055813
H     -3.67769200    -1.39688130    -1.96457065
H     -4.04426008    -0.67793121    -0.36822830
      22
Molecule       8308 -2034.87766595   CC1CC(CCO)C1
C      0.00450979     1.59965157     0.09282573
C      0.08251623     0.08236505     0.03091464
C      1.13145927    -0.58747820    -0.90117378
C      1.36629273    -1.66753584     0.19092910
C      2.78142279    -2.17622196     0.42753011
C      2.88083166    -3.14630006     1.59817531
O      4.23823567    -3.54451340     1.72692922
C      0.71801983    -0.69404155     1.21848289
H      0.98810200     2.03492550     0.30415089
H     -0.34848788     2.02038712    -0.85567745
H     -0.68236054     1.93242377     0.87946889
H     -0.91043530    -0.33043024    -0.18307757
H      0.80724723    -0.91783642    -1.89173001
H      2.01583867     0.04963713    -1.01975773
H      0.69251150    -2.51594014     0.01627637
H      3.15681720    -2.67911184    -0.47291125
H      3.45567436    -1.33133561     0.61763751
H      2.52106992    -2.65763035     2.51833525
H      2.22659627    -4.01533068     1.41606193
H      4.30544270    -4.14525168     2.47463941
H      1.48228825    -0.08825833     1.72036529
H      0.05005000    -1.10785967     1.97885894
      20
Molecule       8309 -1850.90381232   CC1CC(CCO)O1
C      0.48131963     1.47773413     0.22937300
C      0.06345121     0.04478326    -0.02586730
C      0.56107331    -0.66569898    -1.30455673
C      1.11051087    -1.72950604    -0.33187258
C      2.58509243    -2.07953203    -0.38950197
C      3.03406232    -2.90874539     0.80736037
O      4.41915666    -3.18353540     0.65114488
O      0.77442708    -0.90167384     0.81109423
H      1.55677430     1.60281675     0.07012446
H     -0.05431022     2.15736916    -0.44280290
H      0.25118471     1.76590296     1.26012236
H     -1.02142690    -0.06268370     0.12129625
H     -0.19827554    -0.99184220    -2.01660757
H      1.34287072    -0.11442820    -1.83399744
H      0.50474194    -2.64900447    -0.32081751
H      2.78675712    -2.63891984    -1.31206887
H      3.18079821    -1.16037386    -0.42735888
H      2.83430693    -2.34594354     1.73053826
H      2.44645459    -3.84097778     0.85535993
H      4.72343957    -3.63976464     1.44085059
      24
Molecule       8310 -2224.26755381   CCCC1CC(C)C1
C     -0.03855806     1.58798792     0.07081463
C     -0.07533977     0.06307418    -0.06079979
C      0.83551540    -0.47044121    -1.17324191
C      0.79752246    -1.98597611    -1.31765883
C     -0.49397206    -2.67040273    -1.85251570
C      0.40108081    -3.66310145    -2.64661090
C     -0.02481095    -4.09307726    -4.04166612
C      1.57371334    -2.65485250    -2.48634623
H      0.97420024     1.94181582     0.29460391
H     -0.35800303     2.07325020    -0.85837214
H     -0.69757914     1.93779505     0.87181996
H      0.21569501    -0.39484313     0.89407905
H     -1.10617861    -0.26344344    -0.25036076
H      0.54841602    -0.01021707    -2.12984836
H      1.86957457    -0.14950741    -0.98133912
H      1.09092573    -2.45132742    -0.36813406
H     -1.20305175    -3.08257662    -1.12963324
H     -1.03928044    -2.00331208    -2.53148335
H      0.59621124    -4.54878255    -2.03047302
H     -0.22359094    -3.22216560    -4.67705130
H      0.75289024    -4.69087028    -4.53077966
H     -0.93840154    -4.69793691    -4.01161731
H      1.63640418    -1.98387130    -3.35154671
H      2.57229987    -3.05159789    -2.28342030
      22
Molecule       8311 -2040.37402139   CCCC1CC(C)O1
C     -0.08768620     1.49823221    -0.29148639
C     -0.08579446    -0.02505460    -0.14195319
C     -1.47629689    -0.60215346     0.14704815
C     -1.47478941    -2.11602981     0.25216368
C     -2.82199263    -2.86844016     0.26424953
C     -2.23830458    -3.64697141    -0.93530575
C     -3.01016421    -3.68103177    -2.23799178
O     -1.09169812    -2.76253160    -0.98903383
H      0.91681299     1.87995879    -0.49946467
H     -0.73990945     1.81441442    -1.11336323
H     -0.44757433     1.98749208     0.62089341
H      0.30030768    -0.49073732    -1.05572422
H      0.60053666    -0.31517713     0.66473095
H     -1.86993450    -0.18898394     1.08688869
H     -2.17342997    -0.30445031    -0.64735475
H     -0.80244902    -2.43320999     1.06463139
H     -3.05999966    -3.44449779     1.15966480
H     -3.67559680    -2.23753571     0.00102028
H     -1.91822050    -4.66354050    -0.66207483
H     -3.35330351    -2.67872697    -2.51258731
H     -2.37818576    -4.06074945    -3.04725312
H     -3.88241811    -4.33820037    -2.14871188
      22
Molecule       8312 -2038.12816500   CCCC1CC(O)C1
C      0.04324073     1.56516774     0.00733074
C      0.14210055     0.03737546    -0.00940608
C      0.63738306    -0.54980913     1.31777027
C      0.74439166    -2.06924214     1.31092112
C      1.84412474    -2.74974963     0.44237613
C      2.02400020    -3.78823865     1.58044845
O      3.29382896    -4.31474454     1.86985478
C      1.34690182    -2.78700331     2.55241627
H      1.01795382     2.02276938     0.21076509
H     -0.31284858     1.95440807    -0.95166888
H     -0.64944814     1.90835104     0.78397702
H     -0.84018966    -0.39140778    -0.24862833
H      0.81446005    -0.27806483    -0.81774461
H      1.62039673    -0.12095397     1.56096016
H     -0.03768287    -0.23753942     2.12726834
H     -0.23351740    -2.50430665     1.07184697
H      1.58928408    -3.11163630    -0.55642451
H      2.73025849    -2.10617555     0.36732489
H      1.38103358    -4.65792736     1.41327774
H      3.89097182    -3.57551138     2.02606398
H      2.10092767    -2.15407813     3.03765898
H      0.67272568    -3.17739520     3.31865572
      22
Molecule       8313 -2035.98145511   CCOC1CC(C)C1
C     -0.04092722     1.51162279     0.07539458
C      0.27615984     0.02889995    -0.02402973
O      0.37666089    -0.49783405     1.28540350
C      0.63837912    -1.87425889     1.32142674
C      2.07773295    -2.38380390     1.01879618
C      1.92745305    -3.35519823     2.22603491
C      3.12428308    -3.59143311     3.13380233
C      0.75926901    -2.46341612     2.73869177
H      0.74988236     2.03674521     0.61872790
H     -0.12903039     1.95237039    -0.92217902
H     -0.98274452     1.66661733     0.60947451
H     -0.51432336    -0.49975971    -0.58397854
H      1.21824200    -0.12743384    -0.57432157
H     -0.10375255    -2.41992990     0.71638025
H      2.29127914    -2.80865915     0.03484875
H      2.80465463    -1.59402944     1.23719565
H      1.53290550    -4.31642625     1.87789808
H      3.53518368    -2.64182790     3.49486394
H      2.84781480    -4.18940256     4.00965909
H      3.92553152    -4.12315386     2.60803910
H      1.12352708    -1.69185799     3.42453103
H     -0.11853857    -2.94509640     3.17548927
      20
Molecule       8314 -1848.63787563   CCOC1CC(O)C1
C      0.59687017     1.40866083     0.56344345
C      0.44561609    -0.05649130     0.19190261
O      0.49833223    -0.83161701     1.37932601
C      0.37461739    -2.22984678     1.16103907
C      1.72398493    -2.88758493     0.74649434
C      2.02494338    -3.09087498     2.26304660
O      2.80617978    -2.06463633     2.83283006
C      0.49684378    -2.93940567     2.52771229
H      1.56265329     1.58865160     1.04486831
H      0.53638508     2.03522148    -0.33136138
H     -0.19312183     1.71293916     1.25568012
H     -0.51615060    -0.23126343    -0.31711901
H      1.24061634    -0.36225244    -0.50568823
H     -0.50882300    -2.43741064     0.54231444
H      1.57065308    -3.83453964     0.22049952
H      2.43662452    -2.27441478     0.18925962
H      2.49352019    -4.03302803     2.55608880
H      2.36854978    -1.23277837     2.60850621
H      0.20505682    -2.35496937     3.40321968
H     -0.02365157    -3.90069425     2.53273610
      21
Molecule       8315 -1904.89974711   CCOC1CN(C)C1
C     -0.05351046     1.48449398    -0.02487987
C     -0.14609178    -0.02655730    -0.15384764
O      0.90692488    -0.46924350    -0.98933917
C      0.94078506    -1.86050943    -1.16643532
C     -0.02764060    -2.43196023    -2.24282240
N      1.08529431    -2.42379945    -3.20956612
C      1.21969820    -3.53131700    -4.12410104
C      2.07546599    -2.27002476    -2.12705120
H      0.91001308     1.77382701     0.40413853
H     -0.14700645     1.95860654    -1.00591532
H     -0.85091837     1.86218898     0.62210482
H     -0.06747880    -0.50720419     0.83653548
H     -1.12249194    -0.31658146    -0.57460380
H      0.91745125    -2.37214670    -0.19488889
H     -0.38295819    -3.44342964    -1.98306869
H     -0.88674640    -1.81287896    -2.52493341
H      0.36900099    -3.55029369    -4.81397934
H      2.13053550    -3.41378860    -4.72124686
H      1.26920234    -4.51597026    -3.61711138
H      2.84518871    -1.51223979    -2.30570624
H      2.55486108    -3.21582504    -1.82554002
      22
Molecule       8316 -2030.59303130   COCC1CC(C)C1
C      0.02833926     1.39139099    -0.03423794
O      0.12407410    -0.01095490    -0.05132256
C      0.53925415    -0.55109641     1.18602987
C      0.63516081    -2.05528703     1.05231873
C      1.75715522    -2.65865965     0.16502008
C      1.95458751    -3.77264122     1.23228060
C      3.36179253    -4.24649024     1.55949731
C      1.20580492    -2.86341423     2.24960953
H      0.99672991     1.86638809     0.19257036
H     -0.29631070     1.71186553    -1.02749610
H     -0.70478897     1.74403365     0.70942825
H      1.51987890    -0.13223535     1.47672075
H     -0.17512312    -0.27862037     1.98417475
H     -0.34183974    -2.44701857     0.75062456
H      1.49992955    -2.95859557    -0.85312821
H      2.62653399    -1.99211563     0.12119773
H      1.32328824    -4.63342492     0.98261869
H      4.01118058    -3.40105945     1.81500187
H      3.36404981    -4.93719274     2.41057889
H      3.81446349    -4.76743805     0.70810088
H      1.91265147    -2.26278196     2.83478391
H      0.49790597    -3.33221357     2.93804208
      20
Molecule       8317 -1845.23049921   COCC1CC(C)O1
C     -0.51879223     1.37827151     0.23036989
O     -0.57889395    -0.00502503     0.48151433
C     -0.70813646    -0.77358121    -0.69253006
C     -0.74682266    -2.23530249    -0.28854280
C     -2.04717209    -2.79482458     0.31976842
C     -1.99963602    -3.79410214    -0.85794939
C     -3.18142433    -3.87791098    -1.80113516
O     -0.86727462    -3.09500060    -1.44219539
H     -0.41792079     1.88290179     1.19440500
H      0.34461894     1.64096088    -0.40123233
H     -1.43046466     1.74353150    -0.26871752
H     -1.62884628    -0.51189209    -1.24119694
H      0.14085529    -0.60517080    -1.37709126
H      0.15217209    -2.47007109     0.29746468
H     -1.97766595    -3.21445865     1.32363107
H     -2.88751857    -2.09721719     0.27685867
H     -1.69482294    -4.80369037    -0.54702314
H     -3.50885151    -2.87921263    -2.10632040
H     -2.91437700    -4.44163313    -2.70078211
H     -4.02112328    -4.38773915    -1.31568171
      20
Molecule       8318 -1844.03697620   COCC1CC(O)C1
C     -0.02287052     1.34572525     0.14556694
O     -0.03200301    -0.06036882     0.15030860
C     -1.31165394    -0.60468121    -0.09482853
C     -1.21535760    -2.11363386    -0.03272204
C     -0.95532599    -2.78522110     1.34440266
C     -1.95691129    -3.88733236     0.94960492
O     -2.79183946    -4.31096570     2.00164927
C     -2.53189798    -2.93336603    -0.13669960
H      1.00225710     1.66897269     0.34330259
H     -0.34270429     1.75509999    -0.82648541
H     -0.68267420     1.76278826     0.92347395
H     -2.03468649    -0.23962085     0.65654972
H     -1.68467032    -0.28190899    -1.08382626
H     -0.48294889    -2.45230450    -0.77225983
H      0.06406991    -3.07798883     1.60054438
H     -1.37263441    -2.18548037     2.15943727
H     -1.44179931    -4.73977488     0.48302435
H     -3.36363832    -5.01170296     1.67244557
H     -3.38032656    -2.37716673     0.27599209
H     -2.81038322    -3.35043655    -1.10788627
      20
Molecule       8319 -1848.28019523   OCCC1CC(O)C1
O     -0.02875565     1.41684184    -0.00728407
C      0.01945326     0.00115593     0.09495011
C     -1.38957583    -0.53519050    -0.12577825
C     -1.46958919    -2.05343698    -0.04845992
C     -1.27240936    -2.75822301     1.32747841
C     -2.38383986    -3.74889143     0.93344194
O     -3.24454986    -4.09726617     1.99282671
C     -2.86690141    -2.73076508    -0.13650427
H      0.85389864     1.76047217     0.15790749
H      0.70222440    -0.42935927    -0.65679441
H      0.38734542    -0.31407230     1.08483317
H     -2.05480814    -0.08764347     0.62320019
H     -1.74248478    -0.18905269    -1.10555253
H     -0.79605472    -2.49751923    -0.79161868
H     -0.28933148    -3.15997498     1.58301796
H     -1.62587585    -2.12395214     2.14710762
H     -1.96042871    -4.64454745     0.45522363
H     -3.90262168    -4.71482130     1.65815296
H     -3.64255072    -2.08746279     0.29165648
H     -3.20307946    -3.10763542    -1.10615080
      19
Molecule       8320 -1720.66986961   OCCN1CC(O)C1
O      0.29751655     1.32618171    -0.00582858
C      0.05430739    -0.07379011     0.00910033
C     -1.42972378    -0.42681371     0.07883046
N     -2.16072088    -0.01839082    -1.10686679
C     -2.56614039     1.39967740    -1.26931054
C     -3.88338219     0.90727416    -1.91998929
O     -3.88379075     0.87802371    -3.32737534
C     -3.57183114    -0.44586310    -1.23006113
H      0.09379798     1.64972136    -0.88777589
H      0.50410435    -0.56542096    -0.86555770
H      0.55513696    -0.45870742     0.90422258
H     -1.51847811    -1.51747256     0.16850483
H     -1.86249470     0.01582645     0.99710468
H     -2.72699662     1.91963450    -0.31223482
H     -1.91834507     2.01374290    -1.90658569
H     -4.80160506     1.41471411    -1.62342835
H     -3.08533536     0.41464717    -3.60571213
H     -3.73765343    -1.35519722    -1.81873550
H     -4.08379068    -0.54446888    -0.25875192
      17
Molecule       8321 -1668.90535849   N=C1CC2(CCC2)O1
N     -0.01279184     1.15741031     0.71701291
C     -0.05487208     0.06220533     0.10858562
C     -1.15041203    -0.90622577    -0.27875945
C      0.00799478    -1.71712229    -0.89841351
C      0.27026492    -3.18098052    -0.50281877
C     -0.22403896    -3.59392034    -1.91906492
C      0.00369227    -2.12612155    -2.38194375
O      0.95327574    -0.69215036    -0.45710181
H      0.94484441     1.50809337     0.77791135
H     -1.66516166    -1.37375279     0.56282385
H     -1.88462376    -0.50749025    -0.98141713
H      1.34325198    -3.35321460    -0.38174714
H     -0.25465878    -3.57219178     0.37183031
H      0.34040152    -4.37139478    -2.43557100
H     -1.28180080    -3.86807701    -1.92291550
H     -0.73793116    -1.65985799    -3.03477911
H      0.99805079    -1.98728991    -2.81508431
      15
Molecule       8322 -1475.97129715   N=C1CC2(COC2)O1
N     -0.06857302     1.17866116     0.66597183
C     -0.07028469     0.06807115     0.08942156
C     -1.12407273    -0.95528665    -0.27345960
C      0.06364110    -1.73208520    -0.86695909
C      0.44621184    -3.17064847    -0.49416187
O      0.39072992    -3.57664979    -1.87746640
C      0.15455603    -2.22325664    -2.31791927
O      0.96887736    -0.66691111    -0.45838805
H      0.87266309     1.57141989     0.71945247
H     -1.62193723    -1.42508244     0.57687593
H     -1.87259538    -0.61139140    -0.98976192
H      1.45380872    -3.25717035    -0.06924225
H     -0.26727372    -3.72113389     0.13024395
H     -0.75552388    -2.13513117    -2.92286976
H      1.00636184    -1.80370786    -2.86719270
      18
Molecule       8323 -1783.83936533   O=C1CC2(CCC2)C1
O     -0.11185686     0.35000672    -1.04651277
C     -0.07828329     1.27619881    -0.28991388
C     -1.15599162     2.13369109     0.39280032
C     -0.02158429     3.10946380     0.84466248
C     -0.10439928     4.56877419     0.31956152
C     -0.59903591     5.00766104     1.72432907
C     -0.04969454     3.66947606     2.28890602
C      1.05349555     2.11562364     0.32210389
H     -1.93386136     2.52911667    -0.26740150
H     -1.64117877     1.59977689     1.21808985
H      0.88923645     4.97001668     0.09603746
H     -0.75657314     4.75890410    -0.53753509
H     -0.19222421     5.93396676     2.13511034
H     -1.69015422     5.05455645     1.77635680
H     -0.65869102     3.13258307     3.02192490
H      0.96081015     3.78451017     2.69412203
H      1.58285388     1.57625722     1.11643469
H      1.79471885     2.50202597    -0.38442922
      17
Molecule       8324 -1681.46496052   O=C1CC2(CCC2)N1
O     -0.45845883    -0.03240024     0.00976700
C     -0.26890624     1.15342542     0.01334512
C     -1.14449293     2.43067673     0.03321545
C      0.20174612     3.21627676     0.01770153
C      0.44511022     4.29655358    -1.06552377
C      0.21135590     5.37400783     0.02956054
C      0.47715732     4.28447931     1.10521537
N      0.87284621     1.92003686     0.00055951
H     -1.77347569     2.55504639    -0.85035684
H     -1.74707366     2.54521699     0.93630518
H      1.48657066     4.28689130    -1.40261910
H     -0.20606873     4.29017571    -1.94319901
H      0.87005430     6.24381674     0.02467760
H     -0.82504100     5.72065144     0.04679277
H     -0.14781768     4.26823714     2.00161488
H      1.52811723     4.27124562     1.41128362
H      1.84997566     1.66494897    -0.01483656
      16
Molecule       8325 -1619.98723033   O=C1CC2(CCC2)O1
O     -0.00210678     0.15090034    -0.76014343
C     -0.11600142     1.17066733    -0.16112665
C     -1.23514454     2.10732852     0.29126623
C     -0.07924687     2.92738011     0.89285850
C      0.13853563     4.40568342     0.52737675
C     -0.31081530     4.77042875     1.97178354
C     -0.04050098     3.29509120     2.38608835
O      0.87857724     1.93635683     0.39296302
H     -1.78736044     2.57426207    -0.52657849
H     -1.93433366     1.66068004     1.00073415
H      1.20205849     4.60431631     0.37069544
H     -0.42736660     4.80824941    -0.31589859
H      0.25932773     5.54338429     2.48846001
H     -1.37220607     5.02509154     2.02168689
H     -0.75143322     2.79745596     3.04967595
H      0.96976805     3.16325054     2.78237910
      16
Molecule       8326 -1598.07020710   O=C1CC2(CCO2)C1
O      0.20138851     0.39044566    -1.05916351
C      0.06301325     1.29117846    -0.28425315
C     -1.15432725     2.05236213     0.26278484
C     -0.17084049     3.13683201     0.78727884
C     -0.22414279     4.59024613     0.27131598
C     -0.39328487     4.95853108     1.75780491
O     -0.33230064     3.56855888     2.14730532
C      1.03595726     2.20751246     0.47356052
H     -1.92407457     2.34641082    -0.45546844
H     -1.62621140     1.51659018     1.09414421
H      0.69218074     4.94886858    -0.20087258
H     -1.07515275     4.82367628    -0.37095595
H      0.42136335     5.54159383     2.20212534
H     -1.35075693     5.41605346     2.03158431
H      1.41163710     1.73177843     1.38648237
H      1.87925213     2.61582255    -0.08946701
      16
Molecule       8327 -1592.76461454   O=C1CC2(COC2)C1
O      0.07901867     0.10742445    -0.67250299
C      0.02084344     1.18551117    -0.15979273
C     -1.13672303     2.09313360     0.28937810
C     -0.08414546     3.12812660     0.78091299
C     -0.15324265     4.60905077     0.35763150
O     -0.18823090     5.05135598     1.72826436
C     -0.12595957     3.69639402     2.21374479
C      1.07451996     2.20237027     0.31058661
H     -1.78145648     2.42818905    -0.53010081
H     -1.77240784     1.65568925     1.06641937
H      0.72809004     4.98992507    -0.17541112
H     -1.05746456     4.90172013    -0.19252725
H     -1.01343715     3.42900146     2.80265439
H      0.77211521     3.51719993     2.81978187
H      1.73523558     1.82896835     1.10006212
H      1.69865571     2.60010870    -0.49672236
      15
Molecule       8328 -1489.33097375   O=C1CC2(COC2)N1
O      0.11278753    -0.06281634     0.00163819
C     -0.00528161     1.13026700     0.00940374
C     -1.17328129     2.14790341     0.03165044
C     -0.07000820     3.24128091     0.02109445
C     -0.04559491     4.38791650    -1.01175661
O     -0.15305477     5.37410371     0.03321084
C     -0.01523374     4.37730559     1.06445624
N      0.90778193     2.16369763     0.00128632
H     -1.81321798     2.11959173    -0.85225087
H     -1.78712395     2.11050086     0.93353725
H      0.89829621     4.47152238    -1.56799184
H     -0.88373660     4.43387786    -1.71694293
H     -0.83239036     4.41593152     1.79428132
H      0.94453038     4.45536562     1.59368021
H      1.91777282     2.16900957    -0.01336685
      14
Molecule       8329 -1426.68105587   O=C1CC2(COC2)O1
O      0.00014731     0.13126965    -0.69772064
C     -0.09106490     1.16874385    -0.13020945
C     -1.18116337     2.15404139     0.29009863
C     -0.00597287     2.95006167     0.87300339
C      0.32263722     4.40865283     0.52973073
O      0.28803105     4.77461557     1.92476304
C      0.10940761     3.40281643     2.33415993
O      0.92501203     1.92526660     0.41178671
H     -1.71512966     2.61968702    -0.54034553
H     -1.89829311     1.75527224     1.01003058
H      1.31626738     4.53815657     0.08399129
H     -0.42263840     4.95273365    -0.06196659
H     -0.77977986     3.26777076     2.96081596
H      0.98970662     2.99760897     2.84760522
      22
Molecule       8330 -2084.47601438   CC1CC2(CCC2)C1
C     -0.05792834     1.58203854     0.30388136
C      0.04876495     0.07939041     0.09750814
C      1.01148625    -0.46931533    -0.99412839
C      1.40449298    -1.61495734    -0.03397498
C      0.80305682    -3.03890301    -0.20833453
C      2.12010257    -3.62527888     0.36740655
C      2.80538498    -2.26299429     0.07324159
C      0.83047510    -0.77150506     1.13808160
H      0.93251623     2.02861630     0.45058143
H     -0.51867835     2.07242135    -0.56130680
H     -0.66479437     1.82293117     1.18427668
H     -0.95056045    -0.34618777    -0.04823687
H      0.58768406    -0.74760145    -1.96412680
H      1.85019398     0.21648484    -1.16468263
H     -0.12998817    -3.26239446     0.31750406
H      0.67500373    -3.29312269    -1.26591749
H      2.04537822    -3.82032480     1.44079566
H      2.53035004    -4.51448609    -0.11680710
H      3.32190473    -2.26726059    -0.89276899
H      3.48606539    -1.85747309     0.82788190
H      1.61406377    -0.17831934     1.62425689
H      0.25840115    -1.29308933     1.91159037
      20
Molecule       8331 -1903.34352362   CC1CC2(CCC2)O1
C      0.40419096     1.57838129     0.06641724
C     -0.05935985     0.14265667    -0.07552601
C      0.48031921    -0.69024124    -1.25827303
C      1.03672806    -1.62679978    -0.16458951
C      0.61151847    -3.11434459    -0.12709374
C      2.03350631    -3.48423616    -0.63263358
C      2.51316929    -2.07811711    -0.17654923
O      0.58351550    -0.74462928     0.87436502
H      1.48898368     1.65024857    -0.06060578
H     -0.07908033     2.21310767    -0.68482549
H      0.14846184     1.96681964     1.05736069
H     -1.15133342     0.08670504     0.03364712
H     -0.26641101    -1.12291864    -1.92690738
H      1.24493227    -0.18059223    -1.85005353
H      0.45593786    -3.42905297     0.90898530
H     -0.25317174    -3.41544372    -0.72492911
H      2.51697214    -4.35037823    -0.17751449
H      2.06772729    -3.59850826    -1.71934730
H      3.20910021    -1.52684204    -0.81483494
H      2.90430571    -2.09553261     0.84508680
      20
Molecule       8332 -1900.18715100   CC1CC2(CCO2)C1
C     -0.92249501     1.10452895    -0.02794016
C      0.14682047     0.03141894     0.10509686
C      1.32768541     0.01921057    -0.90907880
C      2.27200266    -0.34468108     0.25653766
C      2.85733314    -1.76941974     0.38322603
C      4.21927626    -1.05124339     0.41872204
O      3.58657550     0.23912284     0.29771261
C      1.19865813     0.15776637     1.24562877
H     -0.47146011     2.10269201    -0.06509876
H     -1.51097899     0.97035213    -0.94260994
H     -1.61654269     1.08366369     0.81988055
H     -0.32245987    -0.95808974     0.14062381
H      1.28137724    -0.66036426    -1.76485208
H      1.55342316     1.02931372    -1.26709582
H      2.58416671    -2.30432338     1.29509475
H      2.69056161    -2.41831865    -0.47896058
H      4.78480693    -1.14385773     1.35378925
H      4.89142802    -1.25818880    -0.42278534
H      1.38795633     1.20699401     1.49608524
H      1.04578042    -0.40737583     2.16951064
      20
Molecule       8333 -1894.15490247   CC1CC2(COC2)C1
C     -0.96900233     1.09684846    -0.08464333
C      0.09359097     0.01987913     0.06425808
C      1.34127170     0.05791641    -0.86474174
C      2.22072490    -0.34056134     0.34413028
C      2.80414041    -1.76810426     0.43435955
O      4.14287398    -1.26193827     0.60304328
C      3.68095937     0.10253338     0.52925007
C      1.06275085     0.07966397     1.28013216
H     -0.52203401     2.09674030    -0.03674407
H     -1.49206061     1.01173666    -1.04382751
H     -1.71988369     1.02953011     0.71066400
H     -0.37201638    -0.97091779     0.01384307
H      1.35623038    -0.60203555    -1.73715576
H      1.56012080     1.07916381    -1.19765276
H      2.47745181    -2.36137710     1.29957273
H      2.70767424    -2.37936759    -0.47357357
H      4.12228011     0.64178571    -0.32030186
H      3.89209479     0.65973292     1.45242205
H      1.19196823     1.10790996     1.63746110
H      0.85271166    -0.56271969     2.14041893
      18
Molecule       8334 -1711.62369311   CC1CC2(COC2)O1
C     -0.70515916     1.34964889     0.19152543
C      0.04990434     0.04475339     0.04972689
C      0.79524051    -0.23709199    -1.27304362
C      2.05449128    -0.29868701    -0.39284748
C      2.97935099    -1.53130366    -0.33512577
O      4.10750252    -0.75012184    -0.77982368
C      3.35095629     0.47469183    -0.69084152
O      1.30850885     0.04964050     0.77828460
H     -0.09756796     2.19098441    -0.15643106
H     -1.63063624     1.32069082    -0.39420874
H     -0.96912349     1.52679682     1.23879885
H     -0.57445931    -0.79382458     0.38563708
H      0.53266886    -1.16075018    -1.79199188
H      0.78145251     0.59263223    -1.98419694
H      3.11137073    -1.91810564     0.68380369
H      2.75221024    -2.35852906    -1.01887954
H      3.38296573     1.05252157    -1.62286020
H      3.67143641     1.10735599     0.14743205
      19
Molecule       8335 -1769.29620587   CN1CC2(CCO2)C1
C      0.13172544     1.54761891     0.05487915
N     -0.00288721     0.11113915     0.09707855
C     -1.30044092    -0.46984986     0.48905054
C     -0.54706896    -1.54702937     1.30081230
C     -1.04276476    -2.15346168     2.62251091
C     -0.90983160    -3.50333761     1.89214548
O     -0.45079100    -2.84796245     0.69084675
C      0.69345947    -0.63697964     1.16021396
H      1.16791725     1.81850481    -0.17452267
H     -0.50350163     1.95860693    -0.73712610
H     -0.14748872     2.04123385     1.00731021
H     -1.90329093     0.18622421     1.14114846
H     -1.92035803    -0.82853101    -0.33969252
H     -0.37616137    -2.00941023     3.47535332
H     -2.05723558    -1.86878083     2.90932028
H     -0.15834376    -4.19327402     2.29382109
H     -1.84427272    -4.05238341     1.72646232
H      1.62453630    -1.12566659     0.85354555
H      0.87313508    -0.04649114     2.07571028
      20
Molecule       8336 -1898.17849319   OC1CC2(CCC2)C1
O      0.82023827     0.42516678    -0.87184294
C      0.01322440    -0.30696856     0.01475326
C      0.13515890    -0.09001671     1.54619958
C     -1.39977209    -0.31788182     1.64421074
C     -1.85186179    -1.69816993     2.20142809
C     -2.24995619    -0.99170329     3.52520760
C     -2.22525116     0.36111540     2.76257865
C     -1.50349681    -0.00214230     0.13315030
H      0.69830074     1.36070731    -0.67823513
H      0.17813044    -1.35732964    -0.24267635
H      0.80160699    -0.74467657     2.11464794
H      0.39339831     0.95350148     1.76650170
H     -2.72709400    -2.07999866     1.66563522
H     -1.10226205    -2.49326261     2.25219048
H     -3.19012728    -1.29176168     3.99329244
H     -1.45611430    -1.05129053     4.27474373
H     -1.77306508     1.22297940     3.26241066
H     -3.22148513     0.64833926     2.40962696
H     -1.69651974     1.06526839    -0.03458686
H     -2.20335128    -0.58474922    -0.47257838
      18
Molecule       8337 -1713.32173373   OC1CC2(CCO2)C1
O      0.60084428     0.60386678    -0.92704338
C     -0.07441418    -0.24482185    -0.03500319
C      0.23198138    -0.17533242     1.48638190
C     -1.27077957    -0.42471033     1.74806897
C     -1.76833755    -1.78183144     2.29343211
C     -2.41633754    -0.93434220     3.40459287
O     -1.90930544     0.28546807     2.82318989
C     -1.57144011     0.00710635     0.29478983
H      0.48868278     1.50935011    -0.61844785
H      0.08019493    -1.25534053    -0.42371621
H      0.96288345    -0.86644971     1.91368664
H      0.48839052     0.84789813     1.78379373
H     -2.46409409    -2.31619149     1.64360931
H     -0.98351645    -2.46624268     2.62132631
H     -3.51217575    -0.94634760     3.43796754
H     -2.02863024    -1.09620080     4.41732014
H     -1.79804844     1.07919343     0.27304093
H     -2.33783404    -0.53256191    -0.26721882
      18
Molecule       8338 -1707.60763250   OC1CC2(COC2)C1
O      0.71503408     0.53663841    -0.92021569
C     -0.00811789    -0.26310037    -0.02372619
C      0.18235566    -0.09901076     1.50844296
C     -1.32848954    -0.39268831     1.67592914
C     -1.79064844    -1.76705565     2.20812959
O     -2.57428113    -1.15209391     3.24952860
C     -2.19126022     0.16938461     2.81705846
C     -1.53019395    -0.03645399     0.18282370
H      0.56667050     1.45886497    -0.68507945
H      0.19029729    -1.29508562    -0.32875542
H      0.89817982    -0.74731576     2.02068078
H      0.40893576     0.94446487     1.76086196
H     -2.41178149    -2.35817265     1.52156220
H     -0.99849651    -2.40980558     2.61552101
H     -1.64428914     0.71607021     3.59730681
H     -3.05755052     0.76768636     2.50336063
H     -1.78327621     1.02454318     0.06395420
H     -2.23393309    -0.63290462    -0.40376748
      18
Molecule       8339 -1785.45708474   C#CCC12CC(C1)C2
C     -0.03905247    -1.20304651    -0.00535928
C     -0.01945420    -0.00112967     0.00144070
C      0.04006464     1.45652879     0.00918699
C      1.46100346     1.99272253    -0.00135966
C      2.55477047     1.76567809    -1.08860248
C      3.21045930     2.67877352    -0.01421585
C      1.88600209     3.49345069     0.00447387
C      2.57620399     1.75125592     1.06070522
H     -0.07052629    -2.26403769    -0.01113719
H     -0.50077775     1.85161055    -0.86143265
H     -0.48402175     1.84164573     0.89439335
H      2.94556894     0.74905257    -1.17931631
H      2.36901935     2.21443774    -2.06908667
H      4.22472633     3.07769786    -0.02166048
H      1.65031845     4.07236678    -0.89360471
H      1.66836384     4.06020448     0.91478198
H      2.41012829     2.18681221     2.05062538
H      2.96857406     0.73355169     1.12995883
      16
Molecule       8340 -1591.93128197   C#CCC12CC(C1)O2
C     -0.62465010    -0.51268416    -1.04165766
C     -0.10817364     0.15873951    -0.18965853
C      0.53772973     0.98441198     0.82252286
C      1.65508160     1.82366194     0.24872014
C      3.02017910     1.39225294    -0.34802651
C      3.01214666     2.92280736    -0.13296350
C      1.60003618     3.00394544    -0.75607824
O      2.38527836     2.70660586     1.19479658
H     -1.08960633    -1.11069437    -1.78572851
H     -0.19321851     1.65379972     1.29334558
H      0.95019412     0.35632993     1.62216134
H      3.66373023     0.83223729     0.33176810
H      3.03552492     1.01098563    -1.37143335
H      3.83491661     3.63447309    -0.18555198
H      1.48546684     2.77011933    -1.81681581
H      0.99961055     3.85568718    -0.43370974
      17
Molecule       8341 -1649.93386472   C#CCC12CN(C1)C2
C     -0.03565916    -1.20996364     0.03046443
C     -0.03899045    -0.00810074     0.01339046
C      0.00488209     1.44932458    -0.00733319
C      1.42751769     1.99342491     0.00123832
C      2.56750777     1.77692629    -1.02002753
N      3.23502403     2.70436853     0.01184614
C      1.89917331     3.46655262    -0.01480938
C      2.54340381     1.80725491     1.05459988
H     -0.05021615    -2.27147099     0.04601912
H     -0.51802401     1.82454966    -0.89717801
H     -0.53837636     1.85008844     0.85887288
H      3.02355560     0.78557900    -1.07742573
H      2.46550429     2.22963406    -2.01064321
H      1.74651100     4.04787799    -0.92887958
H      1.72552212     4.07428545     0.87809372
H      2.41856829     2.28868660     2.02892467
H      2.99765932     0.81816354     1.15152673
      17
Molecule       8342 -1703.87708871   N#CCC12CC(C1)C2
N     -0.04799707    -1.14666413    -0.00603661
C     -0.02663349     0.00867384     0.00086515
C      0.03259240     1.46997659     0.00926909
C      1.45982778     1.99217151    -0.00143161
C      2.54934722     1.75751605    -1.09008245
C      3.20961311     2.66719083    -0.01439303
C      1.88887101     3.48980166     0.00466005
C      2.57104319     1.74255449     1.06165439
H     -0.51336753     1.84760594    -0.86369337
H     -0.49624989     1.83681121     0.89724215
H      2.93536694     0.73922841    -1.18054665
H      2.36523354     2.20801017    -2.06963058
H      4.22529662     3.06041720    -0.02189957
H      1.65585744     4.06897275    -0.89351034
H      1.67410515     4.05636127     0.91533717
H      2.40681018     2.17936956     2.05088335
H      2.95864760     0.72315619     1.13013859
      16
Molecule       8343 -1574.17527403   N#CCC12CC(C1)N2
N     -0.00996508    -1.15797250    -0.02911889
C      0.02419912    -0.00680435     0.05919835
C      0.06320982     1.45193911     0.15338980
C      1.46501976     2.01432925     0.01917126
C      2.51223084     1.75571614    -1.09687126
C      3.17591980     2.63773268    -0.01135676
C      1.89157113     3.51024417     0.02005262
N      2.56977078     1.68726862     1.01302887
H     -0.57355150     1.87115430    -0.63453152
H     -0.37388785     1.75892978     1.11114988
H      2.87886561     0.73179221    -1.16313345
H      2.32581464     2.21468213    -2.06902908
H      4.21491267     2.95824909     0.05410407
H      1.65337676     4.11582800    -0.86087989
H      1.70656863     4.05858252     0.94913388
H      2.39805488     2.20455643     1.88260457
      15
Molecule       8344 -1508.91491677   N#CCC12CC(C1)O2
N      0.04767895    -1.17260412     0.10371825
C      0.06009258    -0.01831866     0.14042675
C      0.07851888     1.44342387     0.16698790
C      1.46436352     2.01382517    -0.02882369
C      2.55959010     1.66046304    -1.06823619
C      3.15036383     2.59735551     0.01080015
C      1.89840079     3.50169835    -0.08283123
O      2.45541392     1.79460892     1.04857173
H     -0.58310862     1.82162635    -0.62055678
H     -0.32014178     1.79368306     1.12560719
H      2.91009413     0.62915037    -1.03183883
H      2.44907165     2.04672259    -2.08444469
H      4.18694638     2.86958197     0.20059367
H      1.72773992     4.05649811    -1.00883311
H      1.67725240     4.07997640     0.81508559
      16
Molecule       8345 -1567.83617338   N#CCC12CN(C1)C2
N     -0.04861775    -1.15687558     0.03750928
C     -0.04703340    -0.00143971     0.01833480
C     -0.00095367     1.45901736    -0.00538292
C      1.42925277     1.99090166     0.00203843
C      2.56599914     1.76697212    -1.02048845
N      3.23341717     2.69520120     0.01085387
C      1.90037945     3.46247375    -0.01757388
C      2.54204674     1.80233228     1.05751523
H     -0.52822666     1.81522372    -0.89835190
H     -0.54822567     1.84444641     0.86308252
H      3.01967280     0.77465339    -1.07491562
H      2.46416042     2.21809922    -2.01129985
H      1.74850433     4.04063550    -0.93326382
H      1.72766952     4.07140773     0.87416279
H      2.41756887     2.28685943     2.02979890
H      2.99396908     0.81262215     1.15611271
      17
Molecule       8346 -1638.40777079   N=COC12CC(C1)C2
N     -0.13104652     1.25360716     0.00985343
C     -0.04868983    -0.00542072     0.00283265
O     -1.17490091    -0.75058126     0.00783427
C     -1.01852271    -2.13815195     0.00005953
C     -0.34644919    -3.04437469     1.07555885
C     -0.94058031    -3.98979900    -0.00931591
C     -2.22140614    -3.09966248     0.00465460
C     -0.36296275    -3.03409211    -1.09409683
H      0.80230691     1.66015790     0.00452680
H      0.87292153    -0.59980495    -0.00745399
H      0.74361806    -3.00935134     1.14847147
H     -0.82109151    -3.06450805     2.05936957
H     -0.89943284    -5.07524854    -0.01477440
H     -2.82458772    -3.12007707     0.91512556
H     -2.83838185    -3.11148659    -0.89667999
H     -0.85252819    -3.04492680    -2.07071471
H      0.72587133    -2.99831454    -1.18326018
      16
Molecule       8347 -1504.05862098   N=COC12CN(C1)C2
N     -0.12669934     1.28026957     0.00827596
C     -0.05116484     0.02172571    -0.01086942
O     -1.18119573    -0.71989157     0.02335303
C     -1.02709794    -2.11105001    -0.00364379
C     -0.33648244    -3.06334795     1.00114863
N     -0.95290093    -4.01609058    -0.03458800
C     -2.19201845    -3.09876811     0.03642494
C     -0.43424079    -3.03297158    -1.09529951
H      0.80711013     1.68482869    -0.02216137
H      0.86691600    -0.57760606    -0.05382301
H      0.75525601    -3.09910000     1.02594629
H     -0.77090684    -3.16049124     1.99844610
H     -2.75338544    -3.19566213     0.96788863
H     -2.83763755    -3.16954680    -0.84125125
H     -0.95964379    -3.10194174    -2.05024582
H      0.65042427    -3.06619074    -1.22252757
      18
Molecule       8348 -1759.98773041   O=CCC12CC(C1)C2
O     -0.66192363     0.87141002     0.74686652
C      0.07973884     1.00818592    -0.19152873
C      1.32856650     1.86292980    -0.19162814
C      1.28683819     2.94167216    -1.25722450
C      0.28306164     4.13400777    -1.36130789
C      1.25293682     4.29615813    -2.56479263
C      2.41499368     3.96657786    -1.58525216
C      1.11061492     2.76683159    -2.80172206
H     -0.12268788     0.49306338    -1.15930507
H      1.45374229     2.29858904     0.80456686
H      2.18515631     1.20184797    -0.38983222
H     -0.75557799     3.88332112    -1.59537876
H      0.34309027     4.89040331    -0.57366375
H      1.23499659     5.08051795    -3.32108899
H      2.63640571     4.71047997    -0.81446695
H      3.33076751     3.56004395    -2.02469986
H      1.92895654     2.27219957    -3.33347736
H      0.13619894     2.41461253    -3.15217230
      16
Molecule       8349 -1566.79513517   O=CCC12CC(C1)O2
O     -0.50829802     0.66568860     0.68449301
C      0.11545803     1.01371887    -0.28436527
C      1.37119703     1.86599268    -0.22914858
C      1.32063324     3.01882057    -1.19566143
C      0.24633258     4.12923651    -1.37573683
C      1.23296514     4.17486725    -2.56236118
C      2.42139772     4.04209359    -1.58153274
O      1.16951963     2.69560383    -2.64311447
H     -0.19196349     0.72048660    -1.31068369
H      1.51956112     2.21998116     0.79500311
H      2.22311430     1.22744772    -0.50245455
H     -0.75600371     3.77384081    -1.61826343
H      0.24660018     4.96236346    -0.66862192
H      1.16656974     4.72896072    -3.49756948
H      2.62078228     4.86834869    -0.89453626
H      3.32663496     3.60601952    -2.00595816
      17
Molecule       8350 -1624.19028875   O=CCC12CN(C1)C2
O     -0.72060928     0.88534784     0.66872625
C      0.09893164     0.96409056    -0.20937608
C      1.33119981     1.84039492    -0.16484312
C      1.29362163     2.92567366    -1.23255513
C      0.30694872     4.10831571    -1.39486243
N      1.26454386     4.32921965    -2.57827968
C      2.37201912     3.98198154    -1.56865525
C      1.15678939     2.80814204    -2.77271911
H     -0.01672466     0.38209152    -1.15334992
H      1.41289555     2.28252886     0.83282720
H      2.21084491     1.20518500    -0.34054626
H     -0.71984403     3.88843368    -1.69989012
H      0.33854843     4.90954338    -0.65151488
H      2.56179097     4.77349784    -0.83826375
H      3.29951847     3.64040946    -2.03734548
H      1.99261549     2.37929102    -3.33317228
H      0.19576180     2.49128902    -3.18756739
      17
Molecule       8351 -1656.90737745   O=CNC12CC(C1)C2
O     -0.15816357    -0.00238283     0.00275137
C     -0.00567032     1.20012413     0.00806688
N      1.20038043     1.83172129     0.00037205
C      2.44670791     1.13209344    -0.01568102
C      2.97635334     0.15180154    -1.10655107
C      4.09978957     0.26496514    -0.03631140
C      3.84182106     1.80321796    -0.02240393
C      2.99457241     0.13542652     1.05094718
H     -0.84922995     1.92010286     0.02001504
H      1.21410694     2.83952080     0.00499143
H      2.45555527    -0.80325900    -1.18328960
H      3.18760030     0.58673230    -2.08747351
H      5.06833490    -0.22979324    -0.04827527
H      4.11639242     2.35496875    -0.92641477
H      4.13171775     2.34115315     0.88513474
H      3.22246395     0.55544532     2.03463705
H      2.47495162    -0.82069694     1.12195892
      16
Molecule       8352 -1521.74560288   O=CNC12CN(C1)C2
O     -0.10466355     0.37174200    -1.00830242
C     -0.02100920     1.26035714    -0.19036596
N      1.12388573     1.66179555     0.43778802
C      2.41778946     1.08624095     0.22301909
C      2.78949222    -0.06404340    -0.72292628
N      4.14679471     0.29683400    -0.08210610
C      3.71246396     1.75472604    -0.29905602
C      3.35503381     0.38001430     1.23218063
H     -0.89391192     1.85752147     0.14236893
H      1.04780491     2.41903515     1.10049509
H      2.43648232    -1.06521608    -0.47319288
H      2.74535637     0.12279107    -1.79645546
H      3.74059271     2.06957586    -1.34504980
H      4.22964767     2.46478424     0.35249629
H      3.84545175     0.98715414     1.99837595
H      3.04811847    -0.59375751     1.62153667
      16
Molecule       8353 -1588.13484968   O=COC12CC(C1)C2
O      0.03235037     0.02949311     0.00108700
C      0.01007948     1.22315079     0.00759366
O      1.13530716     1.96829047     0.00238426
C      0.99022774     3.36682942     0.01130884
C      0.34698863     4.26312197     1.10882175
C      0.92689211     5.21581399     0.02180904
C      2.20187174     4.31624052     0.00191600
C      0.32121683     4.27464838    -1.06114865
H     -0.91314014     1.83040708     0.01786464
H     -0.74136381     4.23375635     1.20264021
H      0.84176900     4.26936428     2.08263288
H      0.89370259     6.30141101     0.02796053
H      2.82220557     4.32278393     0.90078409
H      2.80074668     4.33233566    -0.91127500
H      0.79276602     4.29121459    -2.04630353
H     -0.76905537     4.24635024    -1.12943794
      15
Molecule       8354 -1453.72796900   O=COC12CN(C1)C2
O      0.05312015    -0.00863389     0.07395803
C      0.12305959     1.16809700     0.25689976
O      0.85795202     1.98441182    -0.53053511
C      0.88533771     3.36217177    -0.24375210
C      0.19694480     4.18635084     0.86720744
N      0.98203480     5.23722005     0.06740960
C      2.12975923     4.20985015     0.05909966
C      0.47044064     4.50202948    -1.18581570
H     -0.39289599     1.70844357     1.07102368
H     -0.88551767     4.32467602     0.81872151
H      0.54894848     4.07208890     1.89494613
H      2.61491090     4.09054507     1.03018034
H      2.85135451     4.36838586    -0.74437515
H      1.07801365     4.68064461    -2.07483576
H     -0.59372465     4.65552216    -1.37711674
      18
Molecule       8355 -1793.13152554   CC#CC12CC(C1)C2
C     -0.01939667     1.43366903     0.00931497
C      0.00248067    -0.02149068     0.00222825
C      0.02038517    -1.22688589    -0.00396300
C      0.04070901    -2.66181080    -0.01195597
C      0.68247052    -3.61633350     1.05334137
C      0.06744314    -4.55397576    -0.02269169
C     -1.18711835    -3.63674417    -0.00844833
C      0.66735019    -3.60434944    -1.09666479
H      0.99526199     1.84745638    -0.00044677
H     -0.54589983     1.82834021    -0.86697564
H     -0.52556558     1.82025268     0.90105481
H      1.77302746    -3.59156273     1.12477946
H      0.21357293    -3.61873190     2.04093177
H      0.08280372    -5.64312465    -0.02896653
H     -1.79431743    -3.64077210     0.90061475
H     -1.80777001    -3.63061036    -0.90838200
H      0.18412013    -3.59577343    -2.07718024
H      1.75677162    -3.57866452    -1.18380952
      16
Molecule       8356 -1597.44709020   CC#CC12CC(C1)O2
C      0.00320344     1.40234622    -0.03732174
C     -0.00235685    -0.05123521    -0.00805583
C     -0.00467129    -1.25583900     0.00937134
C     -0.01637699    -2.68448245     0.05315423
C      0.81264146    -3.65614911     0.94697105
C      0.05865717    -4.47574488    -0.12275337
C     -1.22515494    -3.66370633     0.15465096
O      0.44901150    -3.46984360    -1.13631731
H      0.69543637     1.81341922     0.70550982
H      0.31360556     1.77035529    -1.02134080
H     -0.99280387     1.80826172     0.17056131
H      1.89188916    -3.58964542     0.80866781
H      0.51437158    -3.76063488     1.99309106
H      0.16793746    -5.52441152    -0.39381506
H     -1.71120803    -3.76889573     1.12775833
H     -1.92792702    -3.60379890    -0.67652218
      17
Molecule       8357 -1657.46397835   CC#CC12CN(C1)C2
C     -0.01855904     1.46260786     0.00914746
C     -0.00112379     0.00772847    -0.00268624
C      0.01356305    -1.19757947    -0.01275353
C      0.03165694    -2.63628795    -0.02514053
C      0.69492906    -3.62841070     0.97119404
N      0.05617832    -4.59057266    -0.04216424
C     -1.15120286    -3.64323283     0.02748848
C      0.58863364    -3.61169604    -1.09987241
H      0.99773611     1.87193825     0.00810602
H     -0.53760371     1.86068727    -0.86980086
H     -0.53006535     1.84647326     0.89876238
H      1.78696745    -3.67287487     0.99273760
H      0.26912070    -3.70052851     1.97541726
H     -1.71513739    -3.71656024     0.96103917
H     -1.80739579    -3.70189077    -0.84477657
H      0.06261793    -3.66809981    -2.05646980
H      1.67267719    -3.65485372    -1.23347179
      22
Molecule       8358 -2068.65273561   CCCC12CC(C1)C2
C     -0.02533602     1.56211538     0.01062046
C      0.00094998     0.03147701     0.00260956
C     -1.40098281    -0.59280693     0.01184624
C     -1.39565408    -2.10190010     0.00422554
C     -0.77088726    -3.06415052     1.06914095
C     -1.40474290    -3.98975361    -0.00522718
C     -2.63870922    -3.04637948     0.00900724
C     -0.78736048    -3.05332833    -1.07979830
H      0.98629350     1.98008316     0.00372233
H     -0.55353527     1.95356264    -0.86609480
H     -0.53778873     1.94460012     0.90053635
H      0.54742767    -0.32202396    -0.88092780
H      0.56298536    -0.33093832     0.87267705
H     -1.95058300    -0.24206781     0.89681150
H     -1.96607990    -0.23324022    -0.85971467
H      0.32041806    -3.07549037     1.14492379
H     -1.23886719    -3.06610369     2.05850621
H     -1.41036338    -5.08024147    -0.01067561
H     -3.24877341    -3.04584442     0.91764751
H     -3.26267411    -3.03669067    -0.89009220
H     -1.27042715    -3.04535891    -2.06185478
H      0.30265714    -3.06380620    -1.17238056
      20
Molecule       8359 -1876.26021494   CCCC12CC(C1)O2
C      0.00315792     1.50428275    -0.08088433
C     -0.00799557    -0.02161309     0.03438308
C     -1.42629244    -0.60607723     0.06233928
C     -1.44928922    -2.10510932     0.10910380
C     -0.75115620    -3.09552059     1.08736393
C     -1.33794900    -3.88543168    -0.10156204
C     -2.65274680    -3.08354543     0.01152794
O     -0.81342960    -2.85184141    -1.02077682
H      1.02591208     1.89318252    -0.09906568
H     -0.49515976     1.83612982    -0.99853081
H     -0.51583298     1.97190978     0.76360557
H      0.53746166    -0.46693890    -0.80490366
H      0.52594497    -0.32676471     0.94306274
H     -1.97877950    -0.22545099     0.93194145
H     -1.98191666    -0.28240023    -0.82754088
H      0.33763477    -3.03783343     1.11147328
H     -1.19536537    -3.23974316     2.07610656
H     -1.18426377    -4.92710894    -0.38231880
H     -3.27395965    -3.22647555     0.90000723
H     -3.23218761    -3.01085530    -0.91005863
      21
Molecule       8360 -1933.23932975   CCCC12CN(C1)C2
C     -0.01356156     1.57790863     0.00306602
C     -0.00103154     0.04744225    -0.01967390
C     -1.40777956    -0.56539889     0.02224618
C     -1.40908273    -2.07643394     0.00006517
C     -0.77727070    -3.08282864     0.99865799
N     -1.42180705    -4.02884202    -0.02820290
C     -2.60929849    -3.05304340     0.03146282
C     -0.85633674    -3.05230258    -1.07292400
H      1.00126702     1.98659373    -0.02753395
H     -0.56176399     1.98178847    -0.85541604
H     -0.49817060     1.95606590     0.91014420
H      0.51843802    -0.30229159    -0.92104118
H      0.58172203    -0.32781674     0.83132202
H     -1.93124115    -0.22116366     0.92518381
H     -1.99476950    -0.19540484    -0.83001920
H      0.31300029    -3.16299395     1.03764048
H     -1.21601360    -3.16118036     1.99818611
H     -3.18945156    -3.12825209     0.95631232
H     -3.25827232    -3.10172073    -0.84833760
H     -1.37009096    -3.10166962    -2.03796684
H      0.22769474    -3.13008087    -1.19725173
      20
Molecule       8361 -1881.57710267   CCOC12CC(C1)C2
C     -0.11422873     1.48231428     0.01122704
C     -0.00797988    -0.03267945     0.00249904
O     -1.32301504    -0.57120898     0.01116452
C     -1.38207331    -1.94494932     0.00498141
C     -0.84872985    -2.95331118     1.07936133
C     -1.57963219    -3.79743573    -0.00245310
C     -2.71271694    -2.72903476     0.01155273
C     -0.86561498    -2.94281779    -1.08730316
H      0.88238586     1.93397418     0.00465921
H     -0.66121656     1.83374025    -0.86821341
H     -0.64544581     1.82468146     0.90380737
H      0.53453678    -0.37868266    -0.89060825
H      0.55000166    -0.38782369     0.88239159
H      0.23423109    -3.08529305     1.15022659
H     -1.31795151    -2.90692145     2.06577860
H     -1.70225887    -4.87753146    -0.00672411
H     -3.31351811    -2.66092647     0.92222077
H     -3.32764627    -2.65213579    -0.88892902
H     -1.35015281    -2.88692428    -2.06579232
H      0.21610248    -3.07400763    -1.17630554
      19
Molecule       8362 -1747.60445855   CCOC12CN(C1)C2
C      0.02354501     1.50633138    -0.06369443
C      0.02599509    -0.01044075     0.00544753
O      0.65536450    -0.51092754    -1.16862652
C      0.72767779    -1.88293632    -1.23973701
C     -0.39746879    -2.95509566    -1.29787416
N      0.88532765    -3.78460299    -1.44777224
C      1.35511944    -2.66732913    -2.39770405
C      1.45702457    -2.90777628    -0.32507155
H      1.04612831     1.88937695    -0.12310786
H     -0.52249432     1.84927559    -0.94696227
H     -0.45454091     1.92693248     0.82611103
H      0.56743649    -0.35752954     0.89886426
H     -1.00217018    -0.39763843     0.07454313
H     -0.95540386    -3.18493963    -0.38667372
H     -1.03869294    -2.98093075    -2.18268505
H      0.83771124    -2.66744824    -3.36023610
H      2.44032369    -2.62656279    -2.51956070
H      2.54962452    -2.88936212    -0.30037618
H      1.03361814    -3.13418929     0.65669742
      20
Molecule       8363 -1874.17625600   COCC12CC(C1)C2
C     -0.01184332     1.34614682     0.00502991
O      0.00254793    -0.05995808     0.00374854
C      0.64752208    -0.60349238    -1.12955146
C      0.60644068    -2.10123799    -1.02992414
C     -0.65995730    -3.00937614    -0.96029611
C      0.55623109    -3.97708457    -0.90623168
C      1.19339076    -3.12730909    -2.04427441
C      1.20991825    -2.98940863     0.10156878
H      1.00670160     1.76702645     0.00694882
H     -0.54549182     1.75196894    -0.86967145
H     -0.52777379     1.66841877     0.91300067
H      0.14732332    -0.26941462    -2.05613714
H      1.69406755    -0.25390236    -1.18341409
H     -1.26712543    -2.92576411    -0.05596373
H     -1.28085758    -3.05009734    -1.86045579
H      0.52890325    -5.06485226    -0.83774459
H      0.71100641    -3.17724911    -3.02516530
H      2.28357617    -3.16035827    -2.13222656
H      2.30157099    -3.01183713     0.17400510
H      0.74290259    -2.90419823     1.08547842
      18
Molecule       8364 -1679.85477122   COCC12CC(C1)O2
C     -0.14771374     1.37990449    -0.55564365
O     -0.24453653     0.00790376    -0.85880817
C      0.89134640    -0.72280114    -0.45625823
C      0.66580548    -2.15828838    -0.83167563
C     -0.37021407    -3.17482021    -0.28582385
C      0.66818972    -3.91514337    -1.15925662
C      0.55286132    -2.81025491    -2.23406349
O      1.74247521    -3.12546356    -0.50254579
H     -0.04401079     1.55201843     0.52722723
H      0.71073056     1.84971862    -1.06095585
H     -1.06740599     1.85615623    -0.90348785
H      1.80383840    -0.35150812    -0.95222002
H      1.05177239    -0.64768635     0.63235493
H     -0.30066375    -3.37302826     0.78461692
H     -1.39813836    -3.10466229    -0.64788677
H      0.83820874    -4.98463247    -1.27885538
H     -0.39091420    -2.70679860    -2.77372056
H      1.43086754    -2.68918532    -2.87000104
      19
Molecule       8365 -1738.43780023   COCC12CN(C1)C2
C     -0.01191141     1.36271712    -0.00856644
O     -0.00249462    -0.04457319    -0.02557670
C     -1.29703059    -0.60616600     0.01966113
C     -1.15837485    -2.10482146    -0.00387425
C     -0.42626491    -3.03224115     0.99415950
N     -0.97251551    -4.04096522    -0.03442426
C     -2.25591014    -3.19079706     0.02729672
C     -0.50963795    -3.00754164    -1.07923235
H      1.02756718     1.69759899    -0.04631013
H     -0.55146100     1.77873731    -0.87435562
H     -0.47998451     1.75768932     0.90723003
H     -1.82913685    -0.28686900     0.93347960
H     -1.90037731    -0.26553928    -0.84062424
H      0.66475124    -2.98876824     1.02818455
H     -0.85460708    -3.15542398     1.99333536
H     -2.82370664    -3.32544523     0.95270398
H     -2.89626260    -3.30392915    -0.85250680
H     -1.01691928    -3.10732513    -2.04344998
H      0.57516742    -2.96222706    -1.19969155
      20
Molecule       8366 -1879.18189903   OCCC12CC(C1)C2
O     -0.11509828     1.44182007     0.01053357
C      0.02238857     0.02821807     0.00203335
C     -1.37742348    -0.57568691     0.01152625
C     -1.37936994    -2.08396852     0.00411227
C     -0.76466999    -3.05277541     1.06956112
C     -1.40764848    -3.97173486    -0.00501457
C     -2.63143089    -3.01446140     0.00901851
C     -0.78097196    -3.04215941    -1.08007645
H      0.76495833     1.82913152     0.00424089
H      0.56912743    -0.31348100    -0.89151233
H      0.58510514    -0.32258823     0.88203587
H     -1.90908234    -0.20791980     0.89802608
H     -1.92478252    -0.19923956    -0.86167430
H      0.32660497    -3.07632942     1.14593426
H     -1.23268361    -3.04920831     2.05871987
H     -1.42507280    -5.06198923    -0.01026582
H     -3.24123213    -3.00647797     0.91761522
H     -3.25498563    -2.99749634    -0.89007099
H     -1.26390285    -3.02886390    -2.06195492
H      0.30902305    -3.06487003    -1.17318343
      18
Molecule       8367 -1686.93182301   OCCC12CC(C1)O2
O      0.10504453     1.37445355     0.02879401
C      0.06258755    -0.04273180     0.07250876
C     -1.37141702    -0.58520989     0.05668866
C     -1.43090191    -2.08283030     0.10400198
C     -0.77733477    -3.08802379     1.09838444
C     -1.35227016    -3.86489179    -0.10498553
C     -2.65211745    -3.03397287    -0.02204125
O     -0.78437743    -2.84184716    -1.01114361
H     -0.21423466     1.65137187    -0.83587489
H      0.63647004    -0.49510463    -0.74824073
H      0.55683052    -0.32524161     1.00788932
H     -1.92608070    -0.17394239     0.90819663
H     -1.88271437    -0.24730266    -0.85485174
H      0.31165213    -3.05482436     1.14936080
H     -1.24824630    -3.22229267     2.07586863
H     -1.21456731    -4.90940459    -0.38271829
H     -3.29612278    -3.16350887     0.85181446
H     -3.20840932    -2.94862652    -0.95667554
      19
Molecule       8368 -1743.68440690   OCCC12CN(C1)C2
O     -0.10170358     1.45937077     0.00890120
C      0.02440042     0.04635786    -0.01769347
C     -1.37976737    -0.54646421     0.02459651
C     -1.39000582    -2.05692564     0.00068834
C     -0.76926760    -3.07233989     0.99761535
N     -1.42689424    -4.00869893    -0.02924509
C     -2.60192504    -3.01730389     0.03346308
C     -0.85178651    -3.03897233    -1.07451672
H      0.78037964     1.84154327    -0.01543695
H      0.54356849    -0.29104967    -0.92950822
H      0.60855481    -0.31864091     0.84269857
H     -1.88465484    -0.18645452     0.92954285
H     -1.94945915    -0.15826211    -0.82875485
H      0.32008260    -3.16687639     1.03509812
H     -1.20728787    -3.14550226     1.99767353
H     -3.18102918    -3.08495254     0.95934354
H     -3.25280847    -3.05598048    -0.84520279
H     -1.36806258    -3.08046000    -2.03839543
H      0.23099876    -3.13087243    -1.20155095
      17
Molecule       8369 -1663.54831016   CC1CC11CC(=N)O1
C      0.16521974     1.58593749    -0.28874301
C      0.04093991     0.09688818    -0.05635611
C      1.27192948    -0.80970566    -0.07602614
C      0.54659008    -0.53309335     1.19394150
C      1.00424805     0.05585253     2.52402728
C      0.18342609    -1.07819012     3.10762161
N     -0.08456365    -1.47471727     4.26561569
O     -0.20298447    -1.57293555     1.87474401
H      1.07879640     1.98314784     0.16622989
H      0.20380054     1.81484664    -1.35895112
H     -0.68397070     2.12898774     0.13998129
H     -0.86116579    -0.36199011    -0.45337716
H      1.16472336    -1.79865695    -0.50798995
H      2.24712169    -0.35280556    -0.21712757
H      2.07366848    -0.00064250     2.73516493
H      0.63367885     1.05498139     2.76184088
H     -0.68806898    -2.29846762     4.24447389
      18
Molecule       8370 -1783.20181571   CC1CC11CC(=O)C1
C      0.05852505     1.53170738    -0.22128710
C      0.07943767     0.02700325    -0.07427135
C      1.39051609    -0.72977644    -0.07321308
C      0.57662115    -0.62618472     1.18483678
C      0.98684638     0.07509394     2.49550052
C      0.31768471    -1.09139214     3.24944274
O      0.17594505    -1.35323791     4.40737900
C     -0.09329381    -1.79137881     1.93911944
H      0.91751700     1.99115931     0.27890675
H      0.09532116     1.82506472    -1.27604245
H     -0.84940922     1.96569956     0.21287280
H     -0.75116460    -0.48316503    -0.55812797
H      1.43809729    -1.68998440    -0.57746037
H      2.30682674    -0.14910415    -0.13307813
H      2.06161262     0.16317567     2.68648461
H      0.52152751     1.04729410     2.69174108
H     -1.17689025    -1.89194742     1.81273855
H      0.36310373    -2.77868754     1.80895041
      17
Molecule       8371 -1676.63000006   CC1CC11CC(=O)N1
C     -0.06777486     1.52939291    -0.04925781
C      0.01310516     0.02103049     0.02775922
C      1.33255453    -0.70521872    -0.22176059
C      0.72998105    -0.66576722     1.14774270
C      1.29864278    -0.08876962     2.45545157
C      0.71715773    -1.36704126     3.12110098
O      0.66843190    -1.82413169     4.23047508
N      0.24906044    -1.80894878     1.90480204
H      0.83990831     1.99398875     0.34982175
H     -0.18332019     1.86613457    -1.08520464
H     -0.91787416     1.91395203     0.52484215
H     -0.86868543    -0.49941041    -0.34082114
H      1.30575884    -1.64116303    -0.77071628
H      2.21800207    -0.10438203    -0.40795187
H      2.38609947    -0.01290304     2.50910056
H      0.84169435     0.83942468     2.80396468
H     -0.27513807    -2.63075087     1.64326053
      16
Molecule       8372 -1614.58186376   CC1CC11CC(=O)O1
C      0.12152173     1.58406322    -0.26739349
C      0.03022253     0.09118965    -0.04423227
C      1.27725604    -0.79178490    -0.09649435
C      0.57336397    -0.53875268     1.18952577
C      1.04443683     0.04315451     2.51326495
C      0.24753916    -1.12644335     3.10149677
O     -0.01571809    -1.57111858     4.17064831
O     -0.14548176    -1.60236557     1.87226804
H      1.03869332     1.99490214     0.16789108
H      0.12942507     1.82050609    -1.33646811
H     -0.72715376     2.10786862     0.18542091
H     -0.87093724    -0.38181016    -0.42609131
H      1.18028897    -1.77916405    -0.53415978
H      2.24046371    -0.31522647    -0.25342161
H      2.11635920    -0.00019955     2.71450494
H      0.65559997     1.02769055     2.78079103
      17
Molecule       8373 -1660.77409079   CC1NC11CC(=O)C1
C      0.06273474     1.52798652    -0.24775620
C      0.04597045     0.03424282    -0.03875290
N      1.36005509    -0.64789764    -0.01343905
C      0.54501060    -0.61036727     1.19695011
C      1.00887450     0.04585184     2.51039334
C      0.29393890    -1.09809965     3.25342592
O      0.07696638    -1.33301704     4.40520298
C     -0.07083546    -1.81478978     1.93505689
H      0.90839534     1.98030367     0.27699189
H      0.15932737     1.77022626    -1.31130458
H     -0.86218420     1.98558687     0.12019117
H     -0.76497173    -0.49030351    -0.54439491
H      1.29630586    -1.56224821    -0.45530657
H      2.09438580     0.04385095     2.65430359
H      0.62802169     1.04744222     2.73196506
H     -1.13782488    -2.00799038     1.78788070
H      0.47599251    -2.75698588     1.80925109
      16
Molecule       8374 -1599.42813759   CC1OC11CC(=O)C1
C      0.11238937     1.53234965    -0.26906103
C      0.02937123     0.04844999    -0.02916127
O      1.27708297    -0.67081023     0.03682775
C      0.48645954    -0.58927833     1.20730128
C      0.97711605     0.04967923     2.51930731
C      0.29005194    -1.12024342     3.25519695
O      0.08186159    -1.36285431     4.40664836
C     -0.06910973    -1.82769048     1.93235353
H      0.88710793     1.98682764     0.35368319
H      0.35127634     1.73821628    -1.31743820
H     -0.84666199     2.01127778    -0.04339991
H     -0.73934700    -0.47521320    -0.60125425
H      2.06695213     0.03858109     2.62795678
H      0.60790498     1.04773620     2.77207559
H     -1.12609563    -2.07145507     1.79396980
H      0.52771369    -2.73036402     1.76134768
      17
Molecule       8375 -1654.05911197   CN1CC11CC(=O)C1
C      0.01732009     1.46149329    -0.25408101
N      0.11298924     0.02087618    -0.06862480
C      1.46113035    -0.54967753    -0.02736539
C      0.62478185    -0.47033132     1.19530495
C      0.92668412     0.34031885     2.47605646
C      0.36650556    -0.85744096     3.27233401
O      0.30075159    -1.10958996     4.43904375
C     -0.03329886    -1.61148887     1.99036799
H      0.83007528     2.02746811     0.23023270
H      0.03784793     1.68366440    -1.32530668
H     -0.93678512     1.81914339     0.14669171
H      1.59357642    -1.49395230    -0.54997390
H      2.30712793     0.13435246    -0.09727502
H      1.96979322     0.59013131     2.68940930
H      0.32185260     1.24584758     2.60035121
H     -1.11672139    -1.68776347     1.84906065
H      0.40447876    -2.60895262     1.88816533
      15
Molecule       8376 -1474.29835691   OC1CC11CC(=N)O1
O      0.04457432     1.44912726     0.25989965
C      0.05545528     0.06481115     0.09164508
C     -0.54507948    -0.84688884     1.16168713
C     -1.26554274    -0.57310341    -0.11689903
C     -2.61699389     0.06529669    -0.39827290
C     -2.72565884    -1.04476227    -1.42697370
N     -3.58308046    -1.40120146    -2.26646109
O     -1.48385152    -1.58753255    -1.12275860
H      0.72094682     1.67995888     0.90565471
H      0.89173570    -0.34343556    -0.47624132
H     -0.09222563    -1.82334824     1.29695664
H     -0.93949768    -0.38377572     2.06078664
H     -3.35277847     0.01450248     0.40599741
H     -2.58190549     1.07583111    -0.80744372
H     -3.27436756    -2.22360879    -2.78750702
      16
Molecule       8377 -1595.04874901   OC1CC11CC(=O)C1
O     -0.07934617     1.43255882     0.08929769
C     -0.02159151     0.03698617     0.10215492
C     -0.63785482    -0.72942091     1.25203541
C     -1.32100829    -0.67077504    -0.08904007
C     -2.64843145     0.03494238    -0.41506332
C     -2.91847899    -1.09346550    -1.42888764
O     -3.80266952    -1.32016220    -2.20066071
C     -1.60743986    -1.82516874    -1.06569149
H      0.54353468     1.76657957     0.74323333
H      0.86070008    -0.39286218    -0.37480759
H     -0.17269445    -1.65954900     1.56408277
H     -1.07463501    -0.14229656     2.05413946
H     -3.38464934     0.07825898     0.39448263
H     -2.55382024     1.03270518    -0.85360469
H     -0.90873738    -1.94747434    -1.89986595
H     -1.77716246    -2.80501561    -0.60623291
      15
Molecule       8378 -1487.66054354   OC1CC11CC(=O)N1
O     -0.05760286     1.39303614    -0.09437840
C     -0.00806181     0.00098430    -0.01589403
C     -0.43274773    -0.71012805     1.26590537
C     -1.31688572    -0.70371929     0.05219707
C     -2.71389817    -0.09475009    -0.12882626
C     -3.00747570    -1.35641775    -0.98595615
O     -3.93030146    -1.78023943    -1.62506944
N     -1.74042992    -1.84412623    -0.73612106
H      0.66995803     1.75101740     0.42587163
H      0.78682505    -0.47281249    -0.59491438
H      0.08843491    -1.62346634     1.53566368
H     -0.73857863    -0.09044397     2.10305785
H     -3.31860388    -0.01433748     0.77590335
H     -2.73869889     0.84404947    -0.68339155
H     -1.24099872    -2.63785092    -1.10906166
      14
Molecule       8379 -1425.35387334   OC1CC11CC(=O)O1
O      0.05167488     1.44370529     0.20851987
C      0.05415148     0.05616449     0.07473079
C     -0.53272421    -0.82567648     1.17760174
C     -1.27405535    -0.57708576    -0.09312045
C     -2.62300055     0.06068531    -0.36741296
C     -2.75199094    -1.08743967    -1.37421255
O     -3.53762561    -1.49420539    -2.16472573
O     -1.51305465    -1.61759063    -1.07095678
H      0.75107907     1.68966076     0.82349983
H      0.87691551    -0.37073210    -0.49877149
H     -0.08516753    -1.80231278     1.32746290
H     -0.90627398    -0.33773222     2.07230962
H     -3.35413898     0.02980223     0.44213416
H     -2.59691599     1.05688922    -0.81125117
      22
Molecule       8380 -2083.73429819   CC1CC11CC(C)C1
C      0.35471945     1.49410444    -0.63321014
C      0.27761090     0.01262886    -0.33674570
C      1.52183132    -0.76422727     0.04055910
C      0.44751679    -0.50438304     1.06126099
C      0.63144604     0.28132893     2.36773698
C      0.15155843    -0.98512477     3.14262352
C     -0.84108813    -0.80427358     4.28017719
C     -0.36072915    -1.58215818     1.79527099
H      1.08857743     1.98838935     0.01189737
H      0.65097109     1.67792492    -1.67206976
H     -0.61119643     1.98637776    -0.47098752
H     -0.44212019    -0.53049048    -0.94680264
H      1.63889163    -1.77413955    -0.34117350
H      2.45350207    -0.21181090     0.13059063
H      1.63342783     0.65487982     2.59749884
H     -0.07846862     1.11166437     2.46348904
H      1.01906746    -1.55432408     3.49279679
H     -1.71719940    -0.23426883     3.94938358
H     -1.19587695    -1.77003285     4.65785956
H     -0.39096972    -0.26350763     5.12054229
H     -1.44291090    -1.45129709     1.67509434
H     -0.11240923    -2.62675711     1.58547839
      20
Molecule       8381 -1898.63720261   CC1CC11CC(C)O1
C      0.30413401     1.57633649    -0.50127604
C      0.15544635     0.09486613    -0.23847526
C      1.38098358    -0.80636537    -0.10882785
C      0.52417436    -0.50186566     1.07964676
C      0.89321941     0.15305958     2.40486564
C      0.08629019    -1.01316620     3.02538797
C     -1.12755694    -0.67948130     3.86729606
O     -0.27576220    -1.50644011     1.70623151
H      1.16263646     1.98968011     0.03912129
H      0.46013086     1.77714096    -1.56698948
H     -0.58580849     2.13128881    -0.18340213
H     -0.70264805    -0.37675952    -0.71182454
H      1.31832071    -1.80702377    -0.52312259
H      2.36496168    -0.34882453    -0.16686485
H      1.95673657     0.18342876     2.64850168
H      0.45384136     1.14055021     2.57044229
H      0.71837180    -1.74925477     3.53984333
H     -1.75209504     0.06776133     3.36795671
H     -1.73328799    -1.57528327     4.03674559
H     -0.82036069    -0.28470406     4.84224733
      20
Molecule       8382 -1897.38720375   CC1CC11CC(O)C1
C      0.17907552     1.51111127    -0.45988891
C      0.16620124     0.01708245    -0.22265395
C      1.45542915    -0.73663580     0.03010907
C      0.45122693    -0.55209569     1.13517541
C      0.71451485     0.18046575     2.45925198
C      0.40341233    -1.16215676     3.18337455
O     -0.31498087    -1.15764790     4.38969046
C     -0.26680798    -1.68559422     1.87968032
H      0.95045896     2.00110734     0.14324074
H      0.38280928     1.74484556    -1.51076210
H     -0.78312768     1.96684251    -0.19886695
H     -0.58029423    -0.52262061    -0.80260367
H      1.57188295    -1.72537105    -0.40324518
H      2.37546877    -0.16032108     0.07796606
H      1.69673598     0.63048904     2.62452470
H     -0.05674655     0.93073748     2.67678493
H      1.32516712    -1.71145545     3.39315866
H     -1.13730634    -0.67797857     4.24321206
H     -1.35383498    -1.53565933     1.91055229
H     -0.06365431    -2.71725190     1.58020624
      20
Molecule       8383 -1893.60708670   CC1CC2(CC2O)C1
C     -0.65194620     1.34396874    -0.07621058
C      0.03610995    -0.01197679     0.00170543
C      1.32351380    -0.18190924    -0.87026715
C      2.12590275    -0.43404787     0.41356084
C      3.28642530    -1.39451223     0.57761032
C      3.50455609     0.09232778     0.67301166
O      4.21135946     0.81271360    -0.29662860
C      0.87684106    -0.28731047     1.29112264
H      0.05983141     2.15675929     0.10982155
H     -1.09498128     1.50958839    -1.06474584
H     -1.45227171     1.42585501     0.66779742
H     -0.69241832    -0.80527546    -0.18861028
H      1.29150397    -1.01387482    -1.58036158
H      1.61855773     0.72555558    -1.41062671
H      3.34994942    -1.99186105     1.48279117
H      3.64217171    -1.90300134    -0.31572072
H      3.71244572     0.51368140     1.65232261
H      4.04863553     0.41052333    -1.15582162
H      0.90648464     0.54847564     1.99871916
H      0.58964422    -1.19034088     1.83834928
      18
Molecule       8384 -1709.86478406   CC1CC2(CC2O)O1
C     -0.67604820     1.34942573     0.18984598
C      0.04441512     0.02720869     0.02772673
C      0.86336936    -0.20131845    -1.26742464
C      2.04783725    -0.27297572    -0.31836564
C      3.23258415    -1.19391860    -0.33118215
C      3.40317013     0.31284595    -0.49620490
O      3.68288008     0.85369428    -1.75419702
O      1.25329430    -0.04492107     0.84065872
H     -0.01950228     2.18345454    -0.07616033
H     -1.56191021     1.38243404    -0.45429079
H     -1.00153705     1.48359229     1.22622521
H     -0.62157778    -0.80780075     0.27951649
H      0.63559095    -1.11714895    -1.81537424
H      0.88599687     0.64347025    -1.95855205
H      3.54907951    -1.63113237     0.61022974
H      3.36889402    -1.81924898    -1.20855139
H      3.81891075     0.85064556     0.35659323
H      4.59372117     0.63447566    -1.97786063
      19
Molecule       8385 -1775.11510118   CC1NC11CC(O)C1
C      0.22951722     1.49940365    -0.49134108
C      0.16151902     0.02363447    -0.18300368
N      1.44297155    -0.64962514     0.13253674
C      0.40988319    -0.52611596     1.16567291
C      0.69805369     0.16488114     2.50495588
C      0.40059343    -1.19797287     3.19951745
O     -0.32702387    -1.22700399     4.39910088
C     -0.26246730    -1.70474033     1.88242919
H      0.95381365     1.99564394     0.15983930
H      0.53856020     1.66821075    -1.52850497
H     -0.74780118     1.97444182    -0.34951503
H     -0.54340276    -0.53855765    -0.79633004
H      1.44613650    -1.59328151    -0.24888131
H      1.69049843     0.59878670     2.63943340
H     -0.06146635     0.91503636     2.75745960
H      1.32635168    -1.74193130     3.40436867
H     -1.14037773    -0.72794837     4.26764125
H     -1.35387611    -1.60261771     1.92062722
H     -0.01781789    -2.71707496     1.54716605
      20
Molecule       8386 -1832.34333724   CC1NC11CN(C)C1
C     -0.02063672     1.53492967    -0.14749589
C     -0.00617928     0.03486169     0.00888932
N      1.30736047    -0.63671118    -0.14465699
C      0.64026229    -0.65065561     1.14732558
C      1.20868591    -0.08926988     2.45115856
N      0.36368931    -1.06320724     3.18118247
C      0.93560625    -1.74260094     4.32119755
C      0.12415201    -1.84701635     1.94998008
H      0.87896667     1.97604079     0.28990422
H     -0.05208048     1.81655729    -1.20546037
H     -0.89675573     1.97016592     0.34550845
H     -0.86848809    -0.47928256    -0.41625883
H      1.20213108    -1.53587414    -0.60948921
H      2.28987633    -0.28487389     2.54006220
H      1.01312708     0.96020974     2.69764185
H      1.13423637    -1.02144565     5.12116355
H      0.22695370    -2.48313282     4.70760453
H      1.88420355    -2.26509414     4.08910888
H     -0.91370061    -2.16802199     1.80019343
H      0.78660723    -2.72591934     1.85438064
      20
Molecule       8387 -1901.35808366   CC1OC11CC(C)C1
C     -0.24524573     1.49721412     0.42956974
C     -0.17362448    -0.00572789     0.36885551
O      0.97990541    -0.57345560    -0.27784091
C      0.81408010    -0.79639149     1.11211181
C      1.79957153    -0.35331398     2.19698511
C      1.36228959    -1.60416542     3.02868803
C      0.41833993    -1.29040803     4.18442870
C      0.65708336    -2.17572912     1.75521872
H      0.71509904     1.92255744     0.73163989
H     -0.50822900     1.90963905    -0.55021447
H     -1.01155317     1.81749263     1.14441930
H     -1.10816768    -0.50495010     0.10198239
H      2.83444161    -0.41281390     1.84805311
H      1.63897716     0.62605758     2.65744803
H      2.19653586    -2.21344818     3.38503578
H     -0.42675155    -0.67726621     3.84996951
H      0.00968992    -2.20767803     4.62218027
H      0.93383532    -0.73951399     4.97867675
H     -0.35917374    -2.56098309     1.88046627
H      1.25907919    -2.92840302     1.23787435
      18
Molecule       8388 -1714.10674807   CC1OC11CC(O)C1
C     -0.21354527     1.51025366     0.33255547
C     -0.15451775     0.00648839     0.29977166
O      1.01881732    -0.58690663    -0.29091490
C      0.79489384    -0.77681961     1.09405574
C      1.74334899    -0.32263036     2.20875501
C      1.25514801    -1.53485836     3.04465176
O      0.31610427    -1.08123857     4.00082037
C      0.60590051    -2.14288715     1.76058599
H      0.74202079     1.93243518     0.65348151
H     -0.44709825     1.90857328    -0.66039390
H     -0.99464409     1.84660995     1.02310328
H     -1.08254912    -0.48977387     0.00720555
H      2.79188137    -0.40846313     1.91149904
H      1.56938048     0.65263893     2.66805882
H      2.03920909    -2.14218753     3.51310637
H     -0.11305484    -1.85293730     4.38432309
H     -0.41399665    -2.52278933     1.86712102
H      1.23302821    -2.90847724     1.29338313
      19
Molecule       8389 -1770.50102405   CC1OC11CN(C)C1
C     -0.03628959     1.53974532    -0.07350211
C     -0.04208333     0.03955590     0.06648913
O      1.22108023    -0.63514113    -0.10135992
C      0.60881278    -0.65334063     1.17494612
C      1.29131096    -0.13951835     2.44482776
N      1.18858473    -1.50759836     3.00180952
C      0.75930302    -1.65775370     4.37269687
C      0.26711917    -1.94067552     1.92662450
H      0.80606662     1.97926655     0.46699445
H      0.04390068     1.82870076    -1.12649271
H     -0.96577870     1.96458847     0.32132508
H     -0.87281772    -0.47146178    -0.42521710
H      2.31490025     0.23471562     2.33703590
H      0.68611029     0.60987063     2.98248134
H     -0.21201331    -1.16837629     4.58494710
H      0.66222135    -2.72071980     4.61736572
H      1.50821101    -1.22800020     5.04621695
H     -0.79030811    -1.98847724     2.23583277
H      0.54240592    -2.88118961     1.43731150
      19
Molecule       8390 -1769.00441397   CN1CC11CC(O)C1
C      0.13918753     1.43363075    -0.46058843
N      0.22497835     0.00169256    -0.21077530
C      1.55936680    -0.54057899     0.05946650
C      0.54253156    -0.42702803     1.13575938
C      0.67124237     0.40458014     2.42294320
C      0.37682019    -0.90916336     3.20818468
O     -0.43590111    -0.86651307     4.35169982
C     -0.16230820    -1.55272076     1.89712338
H      0.86251629     2.03242996     0.11681359
H      0.31313117     1.62231488    -1.52463093
H     -0.86832731     1.78633477    -0.21605333
H      1.78165432    -1.50114920    -0.39948756
H      2.39710520     0.15667371     0.08777078
H      1.60848800     0.92553655     2.63020167
H     -0.15870563     1.11412932     2.53197383
H      1.30673903    -1.38729226     3.52704521
H     -1.28276035    -0.48170469     4.10173221
H     -1.25260662    -1.45603261     1.82635069
H      0.11559461    -2.58600403     1.67763932
      18
Molecule       8391 -1707.35286366   OC1CC11CC(O)C1
O      0.40545893     1.29528007     0.45369124
C      0.16815954    -0.08035277     0.35340425
C     -0.72116449    -0.82277598     1.32119364
C     -1.14237218    -0.61580736    -0.12025544
C     -2.36098658     0.20681157    -0.56744463
C     -2.87590773    -1.07567267    -1.28804293
O     -3.48496858    -0.97029216    -2.54678892
C     -1.45623310    -1.70120619    -1.15860273
H     -0.42991458     1.73675599     0.63818224
H      1.07537936    -0.57642382     0.02132577
H     -0.42326705    -1.81635815     1.64349486
H     -1.23630542    -0.24198132     2.08215612
H     -3.00992920     0.64657265     0.19528294
H     -2.08504870     0.98593989    -1.29015458
H     -3.59331519    -1.60829035    -0.65825135
H     -2.87315814    -0.51862184    -3.13807315
H     -0.87690501    -1.57227749    -2.08148078
H     -1.39356817    -2.74726006    -0.84797657
      18
Molecule       8392 -1766.71212188   CC(=O)C12CC(C1)C2
C     -0.00335712     1.47211397    -0.03983484
C      0.01019716    -0.04532865     0.00635822
O      0.01604373    -0.66051308     1.04978116
C      0.01610926    -0.76092467    -1.31435307
C      1.08868693    -0.66082910    -2.45357533
C      0.02368223    -1.67584298    -2.95780906
C      0.03070782    -2.29801045    -1.53049016
C     -1.05988778    -0.68148867    -2.45198404
H      0.87290915     1.84482447    -0.58194507
H     -0.88622211     1.82914449    -0.58179584
H     -0.00683256     1.87239966     0.97466070
H      1.15286809     0.29152324    -2.98718562
H      2.07869086    -1.05866439    -2.21550301
H      0.02810921    -2.20982377    -3.90813631
H      0.93918749    -2.82132790    -1.22383923
H     -0.86706347    -2.83871815    -1.22248689
H     -2.04169554    -1.09828511    -2.21242246
H     -1.14316660     0.26944396    -2.98549388
      16
Molecule       8393 -1572.39753971   CC(=O)C12CC(C1)O2
C     -0.11731408     1.39658637     0.36251431
C     -0.01328933    -0.03820159    -0.09610480
O      1.01190707    -0.56249068    -0.46670888
C     -1.28988743    -0.83559088    -0.07458678
C     -2.07286570    -1.45735183    -1.26639157
C     -2.90583190    -1.59545867     0.02842406
C     -1.64846534    -2.08181626     0.78468728
O     -2.55116660    -0.19744912     0.38067991
H      0.85915099     1.87834180     0.30581924
H     -0.84725306     1.93143904    -0.25490472
H     -0.50483059     1.43134436     1.38662335
H     -2.45287653    -0.73635277    -1.99064165
H     -1.66390828    -2.35985479    -1.72393280
H     -3.94742230    -1.88828675     0.15478712
H     -1.20375341    -3.03695599     0.50001373
H     -1.65586969    -1.90907965     1.86120632
      17
Molecule       8394 -1629.97843609   CC(=O)C12CN(C1)C2
C     -0.02643515     1.48748744    -0.01160272
C      0.02260916    -0.02779717     0.03259518
O      0.06780321    -0.64944335     1.07093932
C      0.01298281    -0.74804231    -1.29202693
C      1.01898125    -0.67433166    -2.47412332
N      0.00287679    -1.71108586    -2.98254875
C      0.05568560    -2.26721278    -1.54197199
C     -1.05165517    -0.74077975    -2.42395114
H      0.82775901     1.87971027    -0.57540856
H     -0.93009872     1.82404215    -0.53265888
H     -0.01449986     1.88940723     1.00214508
H      1.04902749     0.23848624    -3.07514615
H      2.01970441    -1.08302423    -2.31188739
H      0.98205502    -2.79833935    -1.31299936
H     -0.82256809    -2.85625093    -1.26922855
H     -2.01513840    -1.21243793    -2.21407921
H     -1.16919171     0.16730252    -3.02140880
      17
Molecule       8395 -1661.57793042   NC(=O)C12CC(C1)C2
N      0.09022852     1.12610389     0.50595967
C     -0.09631742     0.07692925    -0.34622542
O      0.69845655    -0.21704717    -1.21928476
C     -1.36661490    -0.70285861    -0.13188328
C     -2.47263267    -0.93978272    -1.20742775
C     -2.91990931    -1.74786320     0.04403890
C     -1.44710606    -2.23333845     0.16391553
C     -2.51817831    -0.51568895     0.90592366
H      0.92310569     1.68365600     0.40922626
H     -0.57454595     1.35752548     1.22200820
H     -3.07809547    -0.07015528    -1.47766823
H     -2.16894345    -1.51141327    -2.08651269
H     -3.82257338    -2.34920318     0.15185701
H     -1.07453820    -2.89183558    -0.62308045
H     -1.11001203    -2.55255155     1.15403557
H     -2.27323958    -0.71209321     1.95430940
H     -3.13848613     0.37934854     0.79730484
      15
Molecule       8396 -1468.97017401   NC(=O)C12CC(C1)O2
N     -0.13014730     1.19288512     0.43179272
C      0.00232958    -0.05155944    -0.09243934
O      1.03139974    -0.52017134    -0.53878483
C     -1.27892390    -0.84196595    -0.07971434
C     -2.12283063    -1.35187179    -1.27783478
C     -2.90004743    -1.58713103     0.03796859
C     -1.61529902    -2.14399356     0.69400323
O     -2.50900761    -0.22348888     0.48514755
H      0.67320104     1.79810675     0.46738754
H     -1.01891385     1.50763642     0.78319798
H     -2.52264242    -0.56985723    -1.92373079
H     -1.75083925    -2.21991696    -1.82439269
H     -3.93936080    -1.87586235     0.18946900
H     -1.20056581    -3.07888098     0.31379933
H     -1.56954731    -2.05772673     1.77983653
      16
Molecule       8397 -1525.02622238   NC(=O)C12CN(C1)C2
N      0.09078913     1.16929144    -0.45648523
C     -0.05710248     0.08310733     0.35423052
O      0.76798519    -0.24714821     1.18468333
C     -1.33304000    -0.70132874     0.15508185
C     -2.54131159    -0.53030162    -0.80010421
N     -2.93625941    -1.78959956    -0.00909931
C     -1.46317818    -2.20310644    -0.19290751
C     -2.41110797    -1.01953345     1.21806406
H      0.92291760     1.72982960    -0.36749022
H     -0.60101655     1.42771638    -1.13723270
H     -3.21721263     0.31396993    -0.63479752
H     -2.38944522    -0.71955433    -1.86691138
H     -1.22020441    -2.51380011    -1.21260383
H     -1.11250201    -2.92694746     0.54509077
H     -2.12575879    -1.66180436     2.05330528
H     -3.06819076    -0.20640996     1.53809785
      15
Molecule       8398 -1448.41484633   [O-]C(=O)C12CC(C1)[NH2+]2
O      0.02518195    -0.02201619    -0.00449979
C      0.01618583     1.20898610     0.00676539
O      0.87563469     2.11060277     0.01371274
C     -1.41610585     1.81619758     0.01478385
C     -2.54620623     1.90114109    -1.06066651
C     -2.93621617     2.92754457     0.02759244
C     -2.54290398     1.88080805     1.09510394
N     -1.47804337     3.39207290     0.02973039
H     -1.07344064     3.79991932     0.87086629
H     -1.07595622     3.81566091    -0.80480745
H     -2.26835845     2.29145098    -2.04273285
H     -3.17967943     1.02087679    -1.13576581
H     -3.72660874     3.67762314     0.03587907
H     -3.17617357     0.99926929     1.15553075
H     -2.26204085     2.25253492     2.08350255
      22
Molecule       8399 -2069.08069707   CC(C)C12CC(C1)C2
C     -0.00065800     1.53425965     0.02162323
C     -0.00498892     0.00045097    -0.05414546
C     -1.43496658    -0.55441919     0.02070504
C      0.71615874    -0.49417771    -1.29188134
C      2.19803537    -0.20915130    -1.70162888
C      1.62666886    -1.11869560    -2.82257880
C      0.98021437    -1.97932287    -1.70381201
C      0.34668648    -0.23812832    -2.79339894
H      1.01791501     1.93414119     0.00617793
H     -0.54420133     1.96976500    -0.82468182
H     -0.48433210     1.88125335     0.94051106
H      0.55189404    -0.38234326     0.81414166
H     -2.03616131    -0.20337503    -0.82586259
H     -1.44236590    -1.64864524     0.00505055
H     -1.93302146    -0.22779285     0.93937748
H      2.44286091     0.81961113    -1.98185307
H      2.97294154    -0.64300692    -1.06192655
H      2.15277497    -1.47955120    -3.70703844
H      1.66168837    -2.54899634    -1.06428492
H      0.10727746    -2.57526637    -1.98602640
H     -0.57475971    -0.70053300    -3.15922486
H      0.44956845     0.78834417    -3.15737961
      20
Molecule       8400 -1876.77916527   CC(C)C12CC(C1)O2
C     -0.08771231     1.52881938     0.01833124
C     -0.04880445    -0.00675153     0.02168156
C      0.68826925    -0.55008376     1.25497478
C     -1.44186180    -0.57697186    -0.06273002
C     -2.59297093    -0.26673911    -1.06365640
C     -3.14674849    -1.11783115     0.09821355
C     -1.92521714    -2.05537554    -0.00106504
O     -2.39460655    -0.27112522     1.05079248
H      0.92418806     1.94034049     0.08275211
H     -0.55211277     1.91665144    -0.89337991
H     -0.66384448     1.89756104     0.87228723
H      0.47864987    -0.34691371    -0.88109045
H      1.69796875    -0.13263930     1.31570120
H      0.15012277    -0.28278629     2.16934989
H      0.77545093    -1.64033721     1.22257554
H     -2.93145621     0.76976255    -1.07846875
H     -2.54413759    -0.71670106    -2.05903132
H     -4.18036582    -1.35365798     0.35080763
H     -1.81477007    -2.67034925    -0.89841121
H     -1.67747616    -2.58917760     0.91698221
      21
Molecule       8401 -1933.70556928   CC(C)C12CN(C1)C2
C     -0.01034906     1.54734427     0.02341484
C     -0.01941083     0.01170363     0.03862624
C      0.78323700    -0.54061328     1.22572663
C     -1.43711948    -0.52776283     0.03757634
C     -2.57801936    -0.29008772    -0.98467261
N     -3.25964324    -1.22741045     0.02559286
C     -1.92910597    -1.99725580    -0.00355018
C     -2.56959809    -0.35459250     1.08793044
H      1.01348487     1.93214060    -0.01911808
H     -0.55403160     1.94382865    -0.83993516
H     -0.47921303     1.95124591     0.92818325
H      0.45813582    -0.34030470    -0.88788092
H      0.34598616    -0.21929609     2.17816536
H      0.80597216    -1.63497502     1.22101103
H      1.81751699    -0.18333270     1.19877608
H     -3.03529492     0.70254833    -1.03218040
H     -2.47475796    -0.72660906    -1.98289428
H     -1.77536110    -2.56655679    -0.92546184
H     -1.77103107    -2.62351973     0.87933799
H     -2.46084897    -0.85386971     2.05505556
H     -3.02606286     0.63302806     1.20056099
      20
Molecule       8402 -1882.69595206   CC(O)C12CC(C1)C2
C      0.04512061     1.52948010    -0.05904499
C     -0.01961732     0.00119312    -0.03133781
O      0.74096007    -0.53394134     1.05140303
C     -1.43728070    -0.52480232     0.00234767
C     -2.58834627    -0.26924694    -1.02118810
C     -3.19242664    -1.20365201     0.06445167
C     -1.87285733    -2.02178583     0.00001823
C     -2.50456911    -0.30269138     1.12873435
H      1.08702915     1.86016805    -0.06210238
H     -0.45221746     1.93207068    -0.94714435
H     -0.44768767     1.95589967     0.82310289
H      0.47236408    -0.39373734    -0.92968514
H      0.32945221    -0.22920677     1.86799680
H     -2.98681680     0.74828483    -1.07133162
H     -2.45611555    -0.69639225    -2.01967802
H     -4.20957160    -1.59461090     0.10124047
H     -1.68491094    -2.58121517    -0.92116733
H     -1.60723630    -2.60638465     0.88424141
H     -2.29992538    -0.76581177     2.09911346
H     -2.90044443     0.71066007     1.24349650
      18
Molecule       8403 -1691.04640260   CC(O)C12CC(C1)O2
C     -0.05369437     1.53616938     0.01607414
C     -0.04250516     0.00612806     0.04873365
O      0.55123103    -0.49361276     1.23994881
C     -1.42841621    -0.57316736    -0.07928414
C     -2.61681664    -0.26349116    -1.02833375
C     -3.11373447    -1.14218223     0.14317740
C     -1.87964097    -2.05593298    -0.01437309
O     -2.33914215    -0.29062213     1.07908687
H      0.95390152     1.91442617     0.20454816
H     -0.39224871     1.90975102    -0.95586646
H     -0.72682842     1.92691697     0.78552677
H      0.57203939    -0.37846332    -0.77489355
H     -0.10797211    -0.38498957     1.93742881
H     -2.96896836     0.76833427    -1.01606463
H     -2.59932500    -0.70068857    -2.02967323
H     -4.13329629    -1.39460934     0.43249442
H     -1.79431931    -2.65514827    -0.92436917
H     -1.57510810    -2.59307192     0.88336077
      19
Molecule       8404 -1746.73975050   CC(O)C12CN(C1)C2
C      0.02333817     1.54910238     0.04837047
C     -0.02428066     0.02055965     0.03109171
O      0.71988939    -0.54375932     1.11028448
C     -1.44006736    -0.51893149     0.02658881
C     -2.59112327    -0.30231913    -0.98595264
N     -3.24977674    -1.24000722     0.04196240
C     -1.90592344    -1.99251552     0.00564139
C     -2.56156100    -0.34704014     1.08919096
H      1.06047805     1.89340024     0.06830166
H     -0.46775086     1.97129902    -0.83436047
H     -0.48679394     1.94469245     0.93532660
H      0.48497539    -0.34421881    -0.87029488
H      0.32189425    -0.23194249     1.93086830
H     -3.06010405     0.68456751    -1.03700809
H     -2.49217200    -0.74750507    -1.98024854
H     -1.75428694    -2.56727600    -0.91254813
H     -1.72134866    -2.60281623     0.89295400
H     -2.43682165    -0.83800486     2.05907874
H     -3.03085075     0.63507876     1.19730678
      22
Molecule       8405 -2083.61444388   CC1(C)CC11CCC1
C     -0.06139592     1.51806024     0.04387141
C     -0.02048703     0.00168664     0.02637471
C     -1.26457021    -0.65179035    -0.54511078
C      1.31508399    -0.66924539    -0.23014656
C      0.70118273    -0.70224324     1.14542257
C      1.33130098    -0.10748039     2.41563248
C      1.22317309    -1.51485049     3.07267184
C      0.29632990    -1.97398868     1.90895517
H      0.85085873     1.94228887     0.47352026
H     -0.16936090     1.91976462    -0.97084209
H     -0.90942686     1.88526535     0.63491069
H     -1.42591907    -0.34615069    -1.58588774
H     -1.19270926    -1.74324978    -0.52699043
H     -2.15868173    -0.36780929     0.02343473
H      1.32389980    -1.58900715    -0.80879877
H      2.18461807    -0.03674682    -0.38741950
H      2.33579284     0.31492596     2.32215122
H      0.68968653     0.63492182     2.90224584
H      2.17867257    -2.04499957     3.07388475
H      0.80382618    -1.55587255     4.08037643
H     -0.76179231    -1.98272975     2.19166212
H      0.53479722    -2.93306074     1.44046369
      20
Molecule       8406 -1895.83976539   CC1(C)CC11CCO1
C     -0.13513323     1.50876180     0.09090148
C     -0.00303283    -0.00079942     0.04145345
C     -1.23930947    -0.74240179    -0.42855153
C      1.35917727    -0.58400883    -0.33913697
C      0.85984144    -0.67469250     1.06830487
C      1.45076960    -0.14766287     2.37295456
C      1.00888608    -1.51467154     2.93713811
O      0.50015906    -1.93314229     1.64993247
H      0.77555512     1.98470541     0.46822775
H     -0.33008428     1.91604586    -0.90834946
H     -0.96512592     1.81334032     0.73979425
H     -1.46841071    -0.49984718    -1.47274947
H     -1.10876382    -1.82372300    -0.34473299
H     -2.11140148    -0.46819017     0.17659037
H      1.36848505    -1.50533232    -0.91326761
H      2.17633265     0.09707276    -0.56029119
H      2.52897280     0.02407899     2.36178294
H      0.95074963     0.72382323     2.80070670
H      1.81418413    -2.17073787     3.28586856
H      0.21732068    -1.48201619     3.69477507
      20
Molecule       8407 -1892.71853330   CC1(C)CC11COC1
C     -0.03063810     1.52185229    -0.02843387
C     -0.00864525     0.00522582    -0.01013224
C     -1.23283488    -0.65066038    -0.62016743
C      1.32953760    -0.68765278    -0.18494057
C      0.65427944    -0.67896687     1.15502769
C      1.14343305    -0.08527429     2.47327424
O      0.62461726    -1.21989345     3.20120509
C      0.16257283    -1.85786667     1.99045363
H      0.87354089     1.94604008     0.41907168
H     -0.09983386     1.89822347    -1.05561594
H     -0.89194391     1.91347096     0.52576704
H     -1.34878362    -0.35874702    -1.67035228
H     -1.16761217    -1.74258041    -0.58562655
H     -2.14701512    -0.35460808    -0.09198215
H      1.35698511    -1.62420835    -0.73504642
H      2.21581466    -0.07219242    -0.31232504
H      2.23255410     0.00791882     2.58212007
H      0.67181266     0.85496295     2.78928637
H     -0.92264555    -2.02651219     2.00442654
H      0.67003645    -2.81583450     1.81298361
      19
Molecule       8408 -1771.81251884   CC1(C)NC11COC1
C     -0.07897037     1.52787601     0.03428000
C     -0.05111369     0.01358988     0.05758866
C     -1.27008703    -0.66083181    -0.53801974
N      1.28554869    -0.57572101    -0.21088071
C      0.70292811    -0.69245555     1.11977467
C      1.35184273    -0.19489340     2.40735196
O      0.91378844    -1.38604804     3.10310889
C      0.34788619    -1.95429125     1.90454908
H      0.84779722     1.94074241     0.43918467
H     -0.18946491     1.89547880    -0.99203615
H     -0.91953315     1.91353754     0.62202274
H     -1.37758808    -0.39869914    -1.59691246
H     -1.20710067    -1.75120692    -0.46518875
H     -2.18561649    -0.34351185    -0.02631493
H      1.19501541    -1.45696941    -0.71419318
H      2.44529886    -0.11481933     2.36646363
H      0.93335521     0.71682261     2.85141972
H     -0.71987797    -2.18323875     2.01814379
H      0.87745424    -2.86510010     1.58954607
      20
Molecule       8409 -1904.17936624   CC1(C)OC11CCC1
C     -0.12223010     1.52677402     0.13817978
C     -0.09524782     0.01420995     0.12259559
C     -1.31437761    -0.65121579    -0.47723615
O      1.16706049    -0.56122014    -0.28595291
C      0.76488035    -0.72270601     1.06393245
C      1.55221810    -0.20676133     2.27496080
C      1.00128975    -1.42199637     3.07957547
C      0.52904015    -2.07591878     1.74650216
H      0.80186125     1.93303234     0.55421436
H     -0.23650087     1.91542978    -0.87983317
H     -0.96624210     1.89546441     0.73187521
H     -1.46063887    -0.31661500    -1.51024820
H     -1.20628494    -1.73764394    -0.48505933
H     -2.21713718    -0.39240184     0.08739715
H      2.63068945    -0.27044401     2.10185530
H      1.31608328     0.79352794     2.64626329
H      1.72674144    -1.98557858     3.66837995
H      0.16530325    -1.14742033     3.72700424
H     -0.48163662    -2.49053454     1.71775435
H      1.22839140    -2.83218112     1.37758948
      18
Molecule       8410 -1711.88850210   CC1(C)OC11COC1
C     -0.06996736     1.53240959     0.03306752
C     -0.08819624     0.02128516     0.08566685
C     -1.26275976    -0.65213270    -0.58776145
O      1.19560794    -0.60798362    -0.16664861
C      0.65593811    -0.68294392     1.13396905
C      1.34878252    -0.19389526     2.40332183
O      0.94814342    -1.39925016     3.09304567
C      0.37618314    -1.97516411     1.89709604
H      0.82399791     1.93220198     0.51717402
H     -0.07825010     1.87809118    -1.00620657
H     -0.95282855     1.94796280     0.53084021
H     -1.30734463    -0.37285844    -1.64590750
H     -1.18091682    -1.73974620    -0.52639740
H     -2.20498400    -0.34533790    -0.12086040
H      2.43916482    -0.10523187     2.31354471
H      0.94516940     0.70906333     2.87765520
H     -0.67476307    -2.25776292     2.03450055
H      0.94504891    -2.84163227     1.53587701
      20
Molecule       8411 -1897.45560228   CC1(O)CC11CCC1
C     -0.13113645     1.51483365     0.17689026
C     -0.00752121     0.01049000     0.09576482
O     -1.21304212    -0.64708958    -0.20780688
C      1.27393177    -0.62164880    -0.40701223
C      0.87272307    -0.75017870     1.04259005
C      1.56576134    -0.20274919     2.29942270
C      0.86459731    -1.32646884     3.11954462
C      0.44313589    -2.01972174     1.78968098
H      0.81854587     1.98050150     0.45376904
H     -0.43281808     1.93152045    -0.79227784
H     -0.88706588     1.80153375     0.91569078
H     -1.43220738    -0.45350240    -1.12588962
H      1.17929905    -1.50860016    -1.02652236
H      2.10857484     0.02667103    -0.65975054
H      2.65382923    -0.31920261     2.26406004
H      1.33959560     0.82838361     2.58499835
H      1.50022177    -1.90465167     3.79357521
H      0.00712503    -0.95538815     3.68628842
H     -0.60635531    -2.30065841     1.68588793
H      1.06523568    -2.88685461     1.54617182
      18
Molecule       8412 -1706.51513852   CC1(O)CC11CCO1
C     -0.15238395     1.51218168     0.07716959
C      0.00283476     0.00840333     0.05107778
O     -1.15617332    -0.69453363    -0.29773286
C      1.34182466    -0.60991089    -0.35010783
C      0.85862452    -0.68120024     1.07062701
C      1.46907347    -0.14493521     2.36188009
C      0.99377735    -1.49186807     2.94792770
O      0.47998623    -1.91913550     1.66507634
H      0.75670372     2.00457228     0.43528065
H     -0.36080350     1.89783962    -0.92875912
H     -0.98389052     1.80050536     0.72857603
H     -1.30356838    -0.57009857    -1.24200981
H      1.28735363    -1.54085400    -0.90543656
H      2.17894804     0.03652640    -0.59786579
H      2.55163489    -0.00409356     2.34012665
H      0.99481280     0.74649776     2.77674065
H      1.78166500    -2.16071241     3.31147550
H      0.19931843    -1.42627792     3.70003396
      18
Molecule       8413 -1706.24468194   CC1(O)CC11COC1
C     -0.04073126     1.54498547    -0.06357838
C      0.01326407     0.03596920     0.00005828
O     -1.15201127    -0.60996013    -0.44617202
C      1.32786271    -0.69296206    -0.20227333
C      0.66430135    -0.66084832     1.14886018
C      1.15409299    -0.10108981     2.47976837
O      0.54535478    -1.20096200     3.18866868
C      0.09111660    -1.81617480     1.95888742
H      0.86882152     1.99482958     0.34515000
H     -0.14096293     1.88728070    -1.10085629
H     -0.89872472     1.92318704     0.50143099
H     -1.21888448    -0.47959340    -1.39868121
H      1.29641760    -1.63243441    -0.74579958
H      2.23132280    -0.10772366    -0.34872673
H      2.24447102    -0.07945618     2.61299488
H      0.73681836     0.86789808     2.78467193
H     -0.99860936    -1.92498791     1.92464281
H      0.56079253    -2.79467350     1.79367947
      20
Molecule       8414 -1894.66004759   CC1(C)CC2C(O)C12
C     -0.20555809     1.59696794     0.02264356
C      0.00070576     0.08211813     0.01884617
C     -1.32582468    -0.63742805    -0.24522489
C      1.13561939    -0.49740743    -0.89918973
C      1.74423187    -1.22172839     0.30871460
C      2.15341260    -0.23639723     1.35915060
O      2.65478730     1.04122560     1.07011852
C      0.70058258    -0.55272906     1.24178536
H      0.73452467     2.12401309     0.18630615
H     -0.63479067     1.92844225    -0.93086238
H     -0.90465155     1.88998949     0.81505066
H     -1.73894021    -0.34517083    -1.21726237
H     -1.19861002    -1.72528285    -0.24277625
H     -2.06744662    -0.38598600     0.52223331
H      0.75299580    -1.17080242    -1.66918067
H      1.79013182     0.24262886    -1.36925553
H      2.11101397    -2.24199166     0.30733186
H      2.61558668    -0.69752239     2.23406589
H      3.53308811     0.93246152     0.68986995
H      0.15962014    -0.98041400     2.08042860
      18
Molecule       8415 -1707.28132758   CC1(C)OC2C(O)C12
C     -0.09721363     1.59789640     0.09698565
C      0.06294285     0.08460716     0.11182321
C     -1.20529553    -0.62414535    -0.34939228
O      1.18899976    -0.37985140    -0.73357336
C      1.68038469    -1.19451014     0.33937101
C      2.19114143    -0.30527376     1.41325941
O      2.79795554     0.91519773     1.12424396
C      0.69615266    -0.58918297     1.33575527
H      0.78890002     2.09931726     0.48585746
H     -0.29349171     1.94574732    -0.92300483
H     -0.95194243     1.88518169     0.71841633
H     -1.47642658    -0.29419255    -1.35695447
H     -1.06243588    -1.70772201    -0.36525983
H     -2.03871000    -0.39402974     0.32329321
H      1.98781322    -2.20783493     0.10474037
H      2.67204424    -0.80690687     2.24916802
H      2.71705628     1.02473566     0.16669348
H      0.14230323    -1.04702147     2.14596182
      18
Molecule       8416 -1709.86039150   CC1(O)CC2C(O)C12
C     -0.12960211     1.56352265    -0.11986792
C      0.08024602     0.05553637    -0.07667077
O     -1.14946673    -0.62422072    -0.30994866
C      1.24530145    -0.56264530    -0.92773706
C      1.77340880    -1.27099111     0.32713476
C      2.13797718    -0.28405099     1.37418101
O      2.76103982     0.92191408     1.01958656
C      0.67748015    -0.58439147     1.18413091
H      0.81003700     2.09319960     0.04593755
H     -0.51650294     1.86625845    -1.10198274
H     -0.85900166     1.86958830     0.63704486
H     -1.50143304    -0.30654983    -1.14900578
H      0.84276277    -1.25556862    -1.66856967
H      1.94074578     0.13389780    -1.40263690
H      2.12607920    -2.29481335     0.35964326
H      2.54581248    -0.73708426     2.27917152
H      2.53932552     1.57670756     1.69026856
H      0.06104794    -0.99132883     1.97793485
      22
Molecule       8417 -2079.10265080   CC1C2CC(C)(C)C12
C      0.14251407     1.63601335    -0.40846531
C      0.25035081     0.14194102    -0.17353754
C      1.48437108    -0.69582044    -0.36051483
C      2.73681304     0.00298694     0.18967518
C      2.10677548    -0.01538081     1.63006817
C      2.78541810    -1.08683104     2.49164379
C      2.02839464     1.29658378     2.41276307
C      0.81179534    -0.59429635     1.01869986
H      1.08365665     2.16387576    -0.24281394
H     -0.15603757     1.82901013    -1.44517958
H     -0.61342471     2.08975391     0.24216218
H     -0.63142870    -0.38534471    -0.53811311
H      1.50457037    -1.53831813    -1.04209418
H      3.64204583    -0.60513419     0.12305031
H      2.95791790     0.98832063    -0.23366453
H      3.80267526    -0.78288696     2.76378358
H      2.22690221    -1.25577783     3.42010000
H      2.84658278    -2.04256882     1.96090002
H      1.56346151     2.10194050     1.84178671
H      1.44431121     1.16271593     3.33096549
H      3.03011999     1.63138391     2.70827510
H      0.21048555    -1.34295678     1.52627677
      20
Molecule       8418 -1897.24977917   CC1C2CC(C)(O)C12
C     -0.04352115     1.57068239    -0.05395740
C      0.08880507     0.06668206     0.07611830
C      1.33257963    -0.73892767    -0.17399391
C      2.58432225    -0.02063285     0.34290960
C      1.97166720    -0.05992596     1.79202662
C      2.72346997    -1.01191964     2.71863401
O      1.74045524     1.18191983     2.44182156
C      0.69671164    -0.69069534     1.22907394
H      0.80948049     2.10027741     0.36963620
H     -0.15018406     1.85639396    -1.10694486
H     -0.93448074     1.92073388     0.47852790
H     -0.79209969    -0.46088797    -0.28927857
H      1.34733188    -1.57071860    -0.86805509
H      3.49984650    -0.61139596     0.25720946
H      2.76895590     0.97737851    -0.06460036
H      3.71531162    -0.61086833     2.96377661
H      2.16696487    -1.14813463     3.65156270
H      2.86646135    -1.99106428     2.25248555
H      2.57492488     1.47941516     2.82066180
H      0.13963397    -1.46126989     1.75177941
      21
Molecule       8419 -1952.71471363   CC1C2N1CC2(C)C
C      2.01408158     2.21723893     0.50256399
C      1.64316578     0.75118406     0.53526620
C      1.15995079    -0.12707541    -0.55371393
N      2.51825946    -0.36440800     0.11619252
C      3.16446601     0.02977211    -1.18915627
C      1.79922056     0.06429665    -1.93830629
C      1.61253588    -1.20787020    -2.77444868
C      1.41620926     1.29007506    -2.76774912
H      2.52035520     2.53005560    -0.41041921
H      1.11391105     2.83193172     0.61006896
H      2.67571793     2.44805525     1.34486582
H      1.18838563     0.48286374     1.48957286
H      0.33060762    -0.81153122    -0.38440051
H      3.73626425     0.96174297    -1.14752852
H      3.83098500    -0.76794445    -1.52472030
H      1.86482794    -2.10193533    -2.19596761
H      0.57429263    -1.30567770    -3.11237607
H      2.25262642    -1.18509603    -3.66362886
H      2.04561153     1.36156243    -3.66262807
H      0.37613212     1.21435176    -3.10567110
H      1.51424758     2.22558236    -2.21445032
      19
Molecule       8420 -1770.70182708   CC1C2N1CC2(C)O
C     -0.09713116     1.56708746     0.06122337
C      0.06006288     0.07084663    -0.09815178
C      0.61856339    -0.65270461    -1.26093357
N      1.31453867    -0.68579066     0.10581177
C      2.42982110     0.13289964    -0.48894244
C      1.81660934     0.02611324    -1.91802361
C      2.59217424    -0.91552706    -2.83348397
O      1.47876624     1.22451415    -2.59937995
H      0.58175741     2.13706039    -0.57101439
H     -1.11726817     1.85026414    -0.21827067
H      0.05121986     1.85554762     1.10820889
H     -0.74979119    -0.48447605     0.37461434
H      0.13681182    -1.53532966    -1.67383025
H      2.52323604     1.14186856    -0.07901507
H      3.38015055    -0.39281596    -0.37082789
H      2.80455005    -1.86609167    -2.33624514
H      2.01725907    -1.11787701    -3.74291228
H      3.55181096    -0.46876751    -3.12317779
H      2.25707034     1.52478522    -3.08144521
      20
Molecule       8421 -1892.57420612   CC1C2OC(C)(C)C12
C      0.20988577     1.63899996    -0.44244538
C      0.25916290     0.14416853    -0.20637843
C      1.50730901    -0.67340966    -0.29257031
O      2.63549057     0.03290416     0.23166354
C      2.07421310    -0.04883205     1.59101150
C      2.83894735    -1.11810168     2.36818927
C      2.10021843     1.28331955     2.32653015
C      0.76071420    -0.60639635     1.02291417
H      1.19972892     2.08428291    -0.32654723
H     -0.12621793     1.84153288    -1.46513207
H     -0.48436909     2.14177039     0.23930697
H     -0.59229501    -0.39440291    -0.62230007
H      1.70083228    -1.48196287    -0.98918055
H      3.87523637    -0.80266953     2.52343494
H      2.37952248    -1.28531309     3.34881571
H      2.84302780    -2.06471893     1.82174118
H      1.52605213     2.05419456     1.81415163
H      1.68678183     1.16063003     3.33318925
H      3.13338061     1.63260614     2.42891390
H      0.15946948    -1.35839821     1.51889801
      21
Molecule       8422 -1949.74345629   CN1C2CC(C)(C)C12
C     -0.11664767     1.50198107    -0.34221610
N      0.15703625     0.10138192    -0.06601133
C      1.43223941    -0.53416156    -0.27817906
C      2.62751165     0.33112960     0.17319833
C      2.05465625     0.32769560     1.63624111
C      2.86738081    -0.61868325     2.52776992
C      1.84588631     1.66135377     2.35479727
C      0.81268048    -0.43951004     1.09917691
H      0.75332789     2.17051834    -0.30191540
H     -0.54260091     1.57462641    -1.34873776
H     -0.86548101     1.86887600     0.36637555
H      1.48820539    -1.37890060    -0.95732593
H      3.58601019    -0.18754555     0.09713890
H      2.72442182     1.30434967    -0.31762078
H      3.85325135    -0.19545445     2.75007251
H      2.35596709    -0.79405436     3.48169197
H      3.01616939    -1.59101540     2.04661787
H      1.29727815     2.38795646     1.75372253
H      1.28776638     1.51328268     3.28673377
H      2.81065716     2.11025864     2.62018575
H      0.28052148    -1.19595494     1.67102247
      19
Molecule       8423 -1767.47140834   CN1C2CC(C)(O)C12
C     -0.14579839     1.52162507    -0.10406837
N      0.09003460     0.09556323     0.08963625
C      1.36114019    -0.54673543    -0.12128219
C      2.55483575     0.29974529     0.35812537
C      1.93242724     0.28294550     1.80309795
C      2.73843536    -0.56600867     2.78204856
O      1.57965768     1.52524264     2.38868619
C      0.71662897    -0.48664878     1.24949835
H      0.66159622     2.17800599     0.23512505
H     -0.32903736     1.69415053    -1.16972117
H     -1.05109955     1.79676230     0.44511693
H      1.41771654    -1.38146201    -0.81193462
H      3.51135868    -0.22584228     0.30297781
H      2.66182662     1.28367276    -0.10570437
H      3.68982028    -0.07704427     3.02653075
H      2.17539378    -0.70621993     3.71036868
H      2.96845776    -1.55004593     2.36319570
H      2.37655121     1.91697779     2.76276680
H      0.17495920    -1.24620202     1.80630244
      22
Molecule       8424 -2098.32828591   CC1(C)CC2CC2C1
C      0.50213411     1.27303591     0.03372971
C     -0.07215479    -0.15585923    -0.00074297
C     -1.60507218    -0.05071464    -0.07095054
C      0.47850744    -0.96692818    -1.22234261
C      1.51524702    -1.94569560    -0.69442699
C      2.66817239    -1.40932864     0.11882404
C      1.44548579    -1.95407218     0.81638823
C      0.36399079    -0.98070862     1.25733339
H      1.59402545     1.28796743     0.08428771
H      0.20717158     1.83095134    -0.86231134
H      0.12549296     1.82113693     0.90487347
H     -1.92358721     0.49274385    -0.96792500
H     -2.06823891    -1.04296180    -0.09786958
H     -2.00517606     0.48290082     0.79883876
H     -0.33652623    -1.53192025    -1.68983640
H      0.87816211    -0.29924164    -1.99507573
H      1.67635471    -2.86273336    -1.25132750
H      3.56587839    -2.01767057     0.15691048
H      2.86599542    -0.34341751     0.13385506
H      1.55507069    -2.87730197     1.37557583
H      0.69035889    -0.32183955     2.07098106
H     -0.49036392    -1.55045582     1.64140784
      20
Molecule       8425 -1912.83083929   CC1(C)CC2CC2O1
C      0.14686100     1.50399071     0.05100985
C      0.00380338    -0.01151848    -0.03763251
C     -1.46976196    -0.43730532    -0.01428963
C      0.75191947    -0.63681852    -1.24977270
C      1.32993250    -1.93416330    -0.69171913
C      2.56539543    -1.82444263     0.18312795
C      1.19439848    -1.82462169     0.80126184
O      0.66479436    -0.56831386     1.12613442
H      1.20271502     1.78647060     0.08741780
H     -0.31386157     1.98678445    -0.81675452
H     -0.34074348     1.88509130     0.95320330
H     -2.02138180     0.00255371    -0.85195129
H     -1.55706464    -1.52629351    -0.08319912
H     -1.94021666    -0.11509382     0.91904309
H      0.07003986    -0.82354708    -2.08386644
H      1.53618386     0.03652462    -1.61225526
H      1.14263688    -2.86565305    -1.21207201
H      3.17804734    -2.71301503     0.29731643
H      3.10965444    -0.88546759     0.18922104
H      0.86377511    -2.63995212     1.43753489
      21
Molecule       8426 -1971.13337156   CC1(C)CC2CN2C1
C      0.43409639     1.32191628     0.02359615
C     -0.04767652    -0.14084781    -0.00105325
C     -1.58461302    -0.14279546    -0.05208357
C      0.54946899    -0.93094400    -1.20856934
C      1.59091967    -1.87264270    -0.62860551
C      2.67509893    -1.30727838     0.21384810
N      1.49498608    -1.91626087     0.84373779
C      0.45681667    -0.95147705     1.24206071
H      1.52413966     1.40617247     0.03253853
H      0.07035538     1.86554541    -0.85582845
H      0.05623606     1.84058856     0.91185526
H     -1.95184675     0.37589473    -0.94475902
H     -1.97813244    -1.16454728    -0.07077232
H     -2.00952286     0.36360530     0.82212703
H     -0.23084726    -1.51857909    -1.70399948
H      0.96844791    -0.25957712    -1.96573941
H      1.74965313    -2.82499075    -1.12811294
H      3.59714002    -1.86504367     0.35502780
H      2.79809142    -0.22861483     0.25338198
H      0.83798040    -0.29609869     2.03306395
H     -0.36911122    -1.52943388     1.67128831
      20
Molecule       8427 -1916.12400898   CC1(C)CC2OC2C1
C      0.43744312     1.28199091     0.03118835
C     -0.13199050    -0.14796114    -0.00343133
C     -1.66396463    -0.08317912    -0.07350035
C      0.45695119    -0.93952197    -1.21764518
C      1.61943186    -1.73664615    -0.66657276
O      2.54373334    -0.96376638     0.11483040
C      1.55203052    -1.74524717     0.79897906
C      0.34342816    -0.95405065     1.25034352
H      1.52766840     1.26519761     0.08122907
H      0.14013626     1.83952658    -0.86454301
H      0.05888205     1.82911756     0.90234805
H     -1.99465019     0.45284385    -0.97031534
H     -2.10703567    -1.08488173    -0.09978866
H     -2.07584241     0.44242051     0.79543709
H     -0.28275919    -1.64017108    -1.62535960
H      0.75436051    -0.27252874    -2.03378207
H      2.06621010    -2.54235841    -1.24460152
H      1.94431179    -2.55792188     1.40608589
H      0.56423491    -0.29686034     2.09813440
H     -0.43018913    -1.65909166     1.58011558
      18
Molecule       8428 -1727.33841274   CC1(C)OC2CC2O1
C      0.18553066     1.49130084     0.01848242
C     -0.00403623    -0.01473586     0.00348784
C     -1.47185505    -0.44159504    -0.04308516
O      0.70492330    -0.55661896    -1.12155481
C      1.22491865    -1.79781893    -0.71776800
C      2.51765499    -1.74936052     0.06799450
C      1.18025763    -1.80724900     0.77436096
O      0.63656306    -0.57104946     1.16196519
H      1.25077016     1.72739734     0.05345190
H     -0.24851552     1.93375783    -0.88165572
H     -0.30452407     1.92347238     0.89454657
H     -1.95241359    -0.05275426    -0.94495254
H     -1.54595789    -1.53245608    -0.05282570
H     -2.00517898    -0.06504039     0.83399125
H      0.96802507    -2.63890591    -1.35242743
H      3.13105568    -2.64501797     0.08069698
H      3.05228727    -0.80684124     0.08994290
H      0.88618898    -2.65618107     1.38185823
      20
Molecule       8429 -1914.52636987   CC1(O)CC2CC2C1
C      0.54152222     1.33439400     0.01634079
C     -0.05008775    -0.07949281    -0.01417180
O     -1.47902060     0.02650102    -0.01401834
C      0.45450270    -0.91957315    -1.23280615
C      1.44489175    -1.93992524    -0.69793630
C      2.61138513    -1.44973572     0.12469152
C      1.36129819    -1.94049281     0.81333912
C      0.32017344    -0.92036733     1.24048873
H      1.63374161     1.32649046     0.06443536
H      0.26083878     1.88822333    -0.88876936
H      0.16200432     1.88112212     0.88476631
H     -1.73031556     0.61578422    -0.73346959
H     -0.41197035    -1.43893186    -1.65519985
H      0.87500446    -0.28419206    -2.02183050
H      1.57059233    -2.86391625    -1.25175082
H      3.48265717    -2.09462866     0.17170561
H      2.85487826    -0.39256290     0.13904678
H      1.42483390    -2.86489298     1.37677438
H      0.65189708    -0.28347919     2.06786648
H     -0.58861549    -1.43338262     1.56916790
      19
Molecule       8430 -1786.88027621   CC1(O)CC2CN2C1
C      0.45722038     1.37961594     0.04532458
C     -0.03004413    -0.07294067     0.01537667
O     -1.45703978    -0.07568741    -0.09760669
C      0.50643112    -0.88083766    -1.19532213
C      1.51325890    -1.86664108    -0.63346154
C      2.62734307    -1.34831215     0.20133273
N      1.43176149    -1.91488074     0.84158627
C      0.43757864    -0.91329174     1.25183761
H      1.54836907     1.45204014     0.06024919
H      0.08878412     1.91728966    -0.83363073
H      0.08583563     1.89248049     0.94165840
H     -1.81071519     0.49051122     0.59686207
H     -0.33685775    -1.41572821    -1.64037012
H      0.93090849    -0.23204277    -1.96758791
H      1.62814618    -2.82132014    -1.13946098
H      3.52920290    -1.94035059     0.33045304
H      2.79140461    -0.27438854     0.24432187
H      0.84011645    -0.29039132     2.05868518
H     -0.43695531    -1.44755328     1.63697606
      19
Molecule       8431 -1793.20180661   CC1(O)CC2NC2C1
C      0.57133608     1.29270997     0.01591566
C     -0.09375691    -0.08481270    -0.01853660
O     -1.51651332     0.06279800    -0.02217346
C      0.39551422    -0.93857551    -1.23437613
C      1.44073123    -1.88545878    -0.68254071
N      2.48775513    -1.20855956     0.11758697
C      1.35780857    -1.88378662     0.79849374
C      0.25944688    -0.93730544     1.23330377
H      1.65699653     1.18787062     0.06719208
H      0.32491843     1.86323725    -0.88943470
H      0.22139673     1.85938649     0.88473133
H     -1.74020854     0.72967032    -0.67996248
H     -0.45564545    -1.51618685    -1.61010723
H      0.77343130    -0.31452872    -2.05155683
H      1.71075725    -2.77618100    -1.24103938
H      3.30777302    -1.80829124     0.16365336
H      1.56453596    -2.77328414     1.38494877
H      0.54316266    -0.31056478     2.08424432
H     -0.62870604    -1.51053609     1.51825961
      18
Molecule       8432 -1732.03218357   CC1(O)CC2OC2C1
C      0.50109176     1.32057901     0.01398227
C     -0.11355524    -0.08031840    -0.01970798
O     -1.53865403     0.00843087    -0.02545613
C      0.41797823    -0.91225148    -1.23289366
C      1.51145703    -1.79203308    -0.66970554
O      2.47942198    -1.08354976     0.12127355
C      1.42587017    -1.79216890     0.79585069
C      0.27643908    -0.91386464     1.23285746
H      1.59005069     1.25696007     0.06581530
H      0.23558480     1.88094605    -0.89201563
H      0.13185112     1.87575772     0.88193026
H     -1.79021115     0.66654918    -0.68207442
H     -0.39518009    -1.54168648    -1.61091334
H      0.76608649    -0.27718176    -2.05464812
H      1.90570687    -2.62869853    -1.24115661
H      1.75199474    -2.62861563     1.40863738
H      0.52495165    -0.27786845     2.08769422
H     -0.57561908    -1.54034513     1.51769624
      20
Molecule       8433 -1896.99940289   CC1(C)CC2CC12O
C     -0.10310397     1.57564868     0.02726555
C      0.00520098     0.05130360     0.00744448
C     -1.35520433    -0.58856069    -0.27572052
C      1.13128294    -0.57921791    -0.89759929
C      1.70681275    -1.30208756     0.32571552
C      2.13856488    -0.27667037     1.35152038
C      0.68317594    -0.62857394     1.22217059
O     -0.02421920    -1.20447776     2.26741524
H      0.85970217     2.05289518     0.23377460
H     -0.46005835     1.95510360    -0.93711120
H     -0.81386514     1.90863493     0.79312983
H     -1.73845566    -0.26215279    -1.24890235
H     -1.28625102    -1.68062812    -0.28164341
H     -2.08702575    -0.31157384     0.48999149
H      0.72637405    -1.24639952    -1.66217383
H      1.81017644     0.13420865    -1.37727877
H      2.07835238    -2.31880812     0.35013515
H      2.60789743    -0.69547450     2.23654488
H      2.53938035     0.68587758     1.04059970
H     -0.07506803    -0.56618799     2.98699649
      18
Molecule       8434 -1708.06069434   CC1(C)OC2CC12O
C     -0.05704116     1.56440081     0.00557431
C      0.01866885     0.04750640     0.06044075
C     -1.30344909    -0.61487941    -0.30166480
O      1.08417301    -0.48097440    -0.81238281
C      1.64341895    -1.22253623     0.27012667
C      2.16914833    -0.29454355     1.33567657
C      0.69439401    -0.63243253     1.27099987
O      0.00464054    -1.24568900     2.29900134
H      0.89400937     2.02675378     0.27965238
H     -0.31419957     1.89377427    -1.00636128
H     -0.83237756     1.93218258     0.68646555
H     -1.60736126    -0.31207999    -1.30816138
H     -1.20938443    -1.70290946    -0.27576673
H     -2.08878364    -0.32322233     0.40259887
H      1.99867650    -2.22854580     0.08260497
H      2.68201692    -0.79551242     2.15206310
H      2.56005548     0.68213766     1.06579542
H      0.00054770    -0.65241689     3.05816825
      18
Molecule       8435 -1714.49894149   CC1(O)CC2CC12O
C     -0.10254075     1.59344396     0.01482598
C      0.06411920     0.08221442     0.02903603
O     -1.20163523    -0.57008040    -0.08582814
C      1.13673959    -0.58813151    -0.90431264
C      1.72200162    -1.32323185     0.30752649
C      2.18703116    -0.30317703     1.32855715
C      0.73253750    -0.59484516     1.23295820
O      0.01237959    -1.00011912     2.33192671
H      0.85622085     2.10111591     0.15221240
H     -0.51821076     1.93221023    -0.94299406
H     -0.78058536     1.90753925     0.81412395
H     -1.66575478    -0.20554456    -0.84602960
H      0.65376519    -1.24693078    -1.62908047
H      1.81960881     0.09193426    -1.42668830
H      2.07886103    -2.34511490     0.32202051
H      2.64839797    -0.73054329     2.21353727
H      2.61377531     0.65008928     1.01985186
H     -0.82874811    -1.32859550     1.98700231
      22
Molecule       8436 -2083.59185354   CC12CC1CC2(C)C
C     -0.10381289     1.54528285     0.06617547
C      0.03630228     0.04794132     0.02608673
C     -0.81512219    -0.84375196     0.89347244
C      0.68020010    -0.91415783     1.03004906
C      1.24785625    -1.76965588    -0.10496623
C      0.64614278    -0.76226700    -1.15448424
C     -0.33131200    -1.33249727    -2.18293698
C      1.76195520     0.01167234    -1.86105520
H      0.81723953     2.05421834    -0.23675224
H     -0.90612933     1.89119600    -0.59783994
H     -0.35145043     1.88464843     1.07759738
H     -1.33719393    -0.32796069     1.69405396
H     -1.36684376    -1.68753286     0.48550491
H      1.18228870    -0.68965534     1.96426335
H      2.33972686    -1.79938039    -0.14029770
H      0.87124752    -2.79791721    -0.15047015
H     -1.13943577    -1.90024809    -1.71334619
H     -0.78748803    -0.53251177    -2.77793856
H      0.18473688    -2.00579618    -2.87753669
H      2.31668551    -0.64985016    -2.53602980
H      1.36273633     0.83812885    -2.46011450
H      2.47503036     0.43103994    -1.14342144
      20
Molecule       8437 -1899.69141852   CC12CC1CC2(C)O
C     -0.05475024     1.53441729     0.00590169
C      0.04303822     0.03561936     0.01970248
C     -0.81250149    -0.83883515     0.89925733
C      0.68196035    -0.91688530     1.03586418
C      1.24479859    -1.79064931    -0.08924279
C      0.63341693    -0.79408724    -1.14084881
C     -0.30673410    -1.34507491    -2.20596044
O      1.64534822     0.00554316    -1.74382589
H      0.87179597     1.98062792    -0.36406795
H     -0.87360255     1.87743498    -0.63850072
H     -0.24695370     1.91921437     1.01302815
H     -1.33076935    -0.30496355     1.69018460
H     -1.37359451    -1.68295698     0.50366789
H      1.18852470    -0.67950352     1.96385686
H      2.33474394    -1.77519429    -0.15272595
H      0.89151944    -2.82803900    -0.11407015
H     -1.12517772    -1.92394374    -1.76962500
H     -0.73300965    -0.52770388    -2.79601874
H      0.23535605    -2.01089623    -2.89007082
H      2.09214618    -0.53567232    -2.40355463
      20
Molecule       8438 -1895.87239589   CC12CC1OC2(C)C
C     -0.11871885     1.57394352     0.07405371
C      0.01119029     0.07842914     0.02584467
C     -0.81981700    -0.85082515     0.89730525
C      0.67395499    -0.92357461     0.94073535
O      1.16554247    -1.71999462    -0.13606817
C      0.66278176    -0.74094203    -1.11364438
C     -0.23333584    -1.38743328    -2.15930522
C      1.85668536    -0.03840910    -1.74935729
H      0.79813593     2.07633958    -0.25064540
H     -0.93706977     1.92478152    -0.56672052
H     -0.33798048     1.91164211     1.09205001
H     -1.29399495    -0.35202340     1.73810669
H     -1.38178615    -1.68470139     0.48743560
H      1.29321607    -0.82295539     1.82547836
H     -1.09179173    -1.88555785    -1.70431666
H     -0.60290331    -0.63390983    -2.86310677
H      0.32964218    -2.13455224    -2.72840377
H      2.44473455    -0.76056046    -2.32378962
H      1.53367145     0.75785142    -2.42868756
H      2.50447773     0.39682856    -0.98382126
      21
Molecule       8439 -1958.25938730   CC12CN1CC2(C)C
C      0.01318527     1.54030965     0.11357974
C     -0.02616097     0.04394561    -0.01744815
C     -0.88202176    -0.79536472     0.84828910
N      0.58110449    -0.89257642     1.02248617
C      1.03316568    -1.78198245    -0.10392240
C      0.55239911    -0.77741562    -1.19545276
C     -0.43658379    -1.27711895    -2.24893035
C      1.73838780    -0.08280051    -1.86975922
H      0.98582556     1.95203252    -0.17160383
H     -0.74954113     2.00769669    -0.52104358
H     -0.18525292     1.83493036     1.14821936
H     -1.37744085    -0.30163062     1.67955472
H     -1.42165491    -1.65485161     0.45604069
H      2.11720016    -1.91527345    -0.07376254
H      0.55427975    -2.76791243    -0.09679502
H     -1.29626805    -1.78394073    -1.80225593
H     -0.81567738    -0.44583733    -2.85475842
H      0.04856493    -1.98578217    -2.93031476
H      2.25784852    -0.78223953    -2.53422574
H      1.41339558     0.77041492    -2.47581807
H      2.46353983     0.28036464    -1.13495000
      19
Molecule       8440 -1773.65927921   CC12CN1CC2(C)O
C      0.05908987     1.53022507     0.05928828
C     -0.02352984     0.03520387    -0.02060799
C     -0.87591984    -0.79657439     0.85452860
N      0.58751998    -0.89385901     1.02241539
C      1.03907859    -1.79186381    -0.09794918
C      0.52805585    -0.80233537    -1.18832757
C     -0.43021145    -1.29573483    -2.26456141
O      1.59184488    -0.06377789    -1.77415054
H      1.03002671     1.88188065    -0.29657097
H     -0.72001798     1.99910979    -0.55334463
H     -0.07762275     1.86051797     1.09307742
H     -1.36719088    -0.29603947     1.68394739
H     -1.42094627    -1.65497367     0.46634108
H      2.12797697    -1.87044079    -0.10323938
H      0.59286358    -2.79274908    -0.06674453
H     -1.29135561    -1.81844885    -1.84027515
H     -0.79231817    -0.45369440    -2.86255695
H      0.07879302    -1.99702474    -2.93850527
H      2.00710355    -0.62089909    -2.44099544
      21
Molecule       8441 -1960.00511864   CC12NC1CC2(C)C
C     -0.11459232     1.54327690     0.09182290
C      0.10201799     0.06161201     0.03309439
N     -0.79243079    -0.87166495     0.76441721
C      0.67333272    -0.89947323     1.01646620
C      1.26261925    -1.77598311    -0.08717143
C      0.69324489    -0.75685250    -1.15301742
C     -0.32023928    -1.31326565    -2.14889061
C      1.82165789    -0.00563000    -1.85898347
H      0.75736536     2.09305342    -0.27625331
H     -0.97755637     1.84386744    -0.51490144
H     -0.30316498     1.86929005     1.12102019
H     -1.21629149    -0.33672412     1.52308116
H      1.06068795    -0.72820494     2.01444377
H      2.35483094    -1.81225889    -0.09003896
H      0.86140996    -2.79207318    -0.12804388
H     -1.14086997    -1.80656297    -1.62358152
H     -0.73968729    -0.51503319    -2.77333101
H      0.15104254    -2.04106868    -2.81973600
H      2.37443777    -0.68008267    -2.52229486
H      1.43386440     0.81682820    -2.47113268
H      2.53568136     0.41562433    -1.14238825
      19
Molecule       8442 -1775.83171699   CC12NC1CC2(C)O
C     -0.06074666     1.53762038     0.03031636
C      0.10967929     0.05154278     0.02150695
N     -0.77578244    -0.86885750     0.77708126
C      0.69489223    -0.90089282     1.00369545
C      1.26194378    -1.79323481    -0.10075128
C      0.65623388    -0.78764918    -1.15847966
C     -0.34423212    -1.33215074    -2.16445599
O      1.66499080    -0.00860834    -1.78559094
H      0.81191736     2.02043967    -0.41696063
H     -0.94533362     1.84120905    -0.54219438
H     -0.17827580     1.91209711     1.05333804
H     -1.18492603    -0.32146460     1.53467969
H      1.10288286    -0.71629365     1.99048780
H      2.35247278    -1.77668743    -0.15300201
H      0.89062503    -2.82152928    -0.11323520
H     -1.16282516    -1.83718600    -1.64753103
H     -0.75226264    -0.52001416    -2.77500690
H      0.13511490    -2.05533709    -2.83679127
H      2.06923999    -0.54870597    -2.47286768
      20
Molecule       8443 -1899.68200587   CC12OC1CC2(C)C
C     -0.15191614     1.52734615     0.10944082
C      0.12765752     0.06086137     0.03092343
O     -0.75072993    -0.82370676     0.74482887
C      0.66044920    -0.91134653     1.00075535
C      1.25600834    -1.79049156    -0.10006557
C      0.70760202    -0.75716922    -1.16381448
C     -0.33260338    -1.29193587    -2.14350579
C      1.83994164    -0.01940179    -1.87683215
H      0.71109108     2.11393953    -0.22011105
H     -1.00339954     1.79625813    -0.52651276
H     -0.39617424     1.81090854     1.13673128
H      0.98038256    -0.78385168     2.02951613
H      2.34814078    -1.83637081    -0.08667057
H      0.84800874    -2.80354180    -0.14725636
H     -1.15615239    -1.76649333    -1.60463469
H     -0.74445400    -0.48638694    -2.76303720
H      0.11028769    -2.03278230    -2.81896321
H      2.37856221    -0.69620557    -2.54916416
H      1.45532829     0.81077590    -2.48018064
H      2.56565221     0.39051744    -1.16538717
      18
Molecule       8444 -1714.92376540   CC12OC1CC2(C)O
C     -0.09748574     1.52691550     0.04963977
C      0.13519601     0.05366338     0.01788055
O     -0.73584747    -0.81986782     0.74933870
C      0.68072956    -0.91159813     0.98607365
C      1.25487857    -1.80724006    -0.11393630
C      0.67077872    -0.78741380    -1.17194832
C     -0.35662516    -1.31277199    -2.16032607
O      1.68511626    -0.02505253    -1.80455294
H      0.76853601     2.05041538    -0.36351236
H     -0.97490812     1.79629203    -0.54912570
H     -0.26835150     1.86532865     1.07511488
H      1.01726576    -0.77168802     2.00734365
H      2.34671323    -1.80190290    -0.14937447
H      0.87544818    -2.83238148    -0.13127069
H     -1.17996325    -1.79469516    -1.62824250
H     -0.75443388    -0.49572815    -2.77069015
H      0.09341863    -2.05356859    -2.83329540
H      2.07172893    -0.56362818    -2.50313993
      17
Molecule       8445 -1674.21659864   CC12CC(C1)C(=N)O2
C     -0.11216431     1.49417188     0.00570690
C      0.07921683     0.00618447     0.03510176
C      1.00390051    -0.80800553    -0.90713930
C      0.65269423    -1.93802485     0.12219875
C      0.68542207    -0.80716923     1.20844284
C     -0.83631599    -2.00886144    -0.10193766
N     -1.58734098    -3.01331802    -0.21459284
O     -1.20685536    -0.68089905    -0.15822762
H      0.84638536     2.00057098     0.14974926
H     -0.53164662     1.81020340    -0.95410702
H     -0.79550639     1.81090813     0.79930991
H      0.68070514    -0.93222669    -1.94295277
H      2.04989876    -0.50076163    -0.85265358
H      1.19081309    -2.87738511     0.20357800
H      1.70113751    -0.49984242     1.46408488
H      0.07158602    -0.93062745     2.10329449
H     -2.55595950    -2.72113792    -0.36051608
      18
Molecule       8446 -1796.77233548   CC12CC(C1)C(=O)C2
C     -0.01573529     1.52051129     0.02285380
C      0.01251979     0.01008029     0.02657150
C      0.96049109    -0.80637784    -0.90947187
C      0.70997356    -1.95057053     0.12794452
C      0.65322585    -0.80691397     1.19423991
C     -0.77650963    -2.18683379    -0.08919822
O     -1.37908057    -3.22225542    -0.17761916
C     -1.32194910    -0.74324148    -0.16855068
H      0.98743635     1.93515371     0.16920184
H     -0.40322966     1.90654921    -0.92682297
H     -0.65823961     1.90606478     0.82260460
H      0.65546832    -0.97057229    -1.94738132
H      1.99184576    -0.44687288    -0.87137416
H      1.34575441    -2.82801382     0.22057864
H      1.65236730    -0.44747062     1.45289914
H      0.06409354    -0.97159501     2.10146567
H     -2.05729700    -0.55196242     0.62016477
H     -1.80094220    -0.55154689    -1.13458115
      17
Molecule       8447 -1683.95240805   CC12CC(C1)C(=O)N2
C     -0.04969585     1.53302149     0.00273164
C      0.05624971     0.03109102     0.01029983
C      1.01216605    -0.78127432    -0.91109813
C      0.64605865    -1.92477769     0.08711872
C      0.64578590    -0.80807682     1.19241654
C     -0.87217643    -2.02957632    -0.12656835
O     -1.60219016    -2.98751704    -0.11055505
N     -1.21449636    -0.68415523    -0.28949372
H      0.92840864     1.98555080     0.18923027
H     -0.41784395     1.89280486    -0.96335116
H     -0.73550323     1.88649148     0.78138516
H      0.71944478    -0.89166318    -1.95737691
H      2.05512226    -0.46848322    -0.82195737
H      1.19359547    -2.85956340     0.17150006
H      1.65396453    -0.50369645     1.48499234
H      0.01495518    -0.95533419     2.07353069
H     -2.09121425    -0.35832545     0.09424280
      16
Molecule       8448 -1623.31930561   CC12CC(C1)C(=O)O2
C     -0.10329355     1.49772279     0.00748769
C      0.08452910     0.00989969     0.03555342
C      1.00718553    -0.80464925    -0.90844445
C      0.65988591    -1.93296780     0.12181347
C      0.68876963    -0.80492058     1.20894378
C     -0.84485274    -2.00006668    -0.10458097
O     -1.60547715    -2.91247221    -0.21868662
O     -1.20473885    -0.67479211    -0.15836475
H      0.85699829     2.00081531     0.15232400
H     -0.52176696     1.81553749    -0.95200867
H     -0.78602748     1.81523279     0.80109957
H      0.68228139    -0.92813065    -1.94382925
H      2.05368569    -0.49762176    -0.85721929
H      1.19032858    -2.87709698     0.20147035
H      1.70403499    -0.49790282     1.46784401
H      0.07373122    -0.92865844     2.10295097
      16
Molecule       8449 -1606.34454696   CC12CC(O1)C(=O)C2
C      0.03229459     1.50454474     0.05360631
C     -0.01299778     0.00681471    -0.03452302
C      0.64127760    -0.81295389    -1.18030856
C      0.74128436    -1.82231979    -0.01524229
O      0.88663995    -0.69647111     0.90584356
C     -0.73871568    -2.16529670     0.22718721
O     -1.27166801    -3.22867652     0.36970093
C     -1.33841732    -0.73989812     0.23688650
H      1.05011023     1.87081462    -0.10631767
H     -0.62253941     1.94905062    -0.70280706
H     -0.30690071     1.84164777     1.03829589
H      0.04875930    -1.06630836    -2.06375323
H      1.62212970    -0.41989439    -1.45245951
H      1.49099538    -2.60504417     0.07433081
H     -1.75917817    -0.48668536     1.21341903
H     -2.11049761    -0.61739348    -0.52815596
      16
Molecule       8450 -1610.77601883   OC12CC(C1)C(=O)C2
O     -0.08130581     1.39253620     0.01655862
C     -0.00574730     0.00388870     0.01573070
C      0.32710559    -0.83447727     1.29231738
C     -0.43686432    -1.95365226     0.50514515
C     -1.33021380    -0.79183399    -0.05329380
C      0.51033309    -2.15533147    -0.66788539
O      0.90036292    -3.17407804    -1.16827657
C      0.85163062    -0.69724447    -1.05944770
H      0.80886636     1.75102438    -0.06645674
H      1.37478795    -1.00792972     1.55448679
H     -0.23899898    -0.49510869     2.16186938
H     -0.84708514    -2.83965449     0.98201646
H     -2.05296242    -0.44834124     0.68925079
H     -1.80884596    -0.92215592    -1.02740292
H      0.53951437    -0.46845212    -2.08291279
H      1.92603373    -0.50267992    -0.96819960
      20
Molecule       8451 -1953.60201202   CC1=CC2(C)CC1C2
C     -0.05535604     1.46734226     0.06185741
C     -0.00734393    -0.01964379     0.00057053
C     -0.03218355    -0.87489162    -1.02667007
C      0.05095667    -2.26574146    -0.36572383
C      0.04737976    -3.49980173    -1.23843261
C     -0.96137270    -2.05115770     0.81846821
C      0.08976940    -0.96236865     1.21723731
C      1.16543775    -1.97760801     0.70575002
H      0.83788307     1.87816190     0.55067555
H     -0.12563227     1.90654972    -0.93761327
H     -0.91556882     1.81754832     0.64746299
H     -0.09533008    -0.67935067    -2.08922553
H      0.89677658    -3.49713512    -1.93124276
H      0.11072542    -4.41271075    -0.63702178
H     -0.86847680    -3.55808102    -1.83783026
H     -1.96892583    -1.71201750     0.56377549
H     -0.99802426    -2.89701132     1.51435278
H      0.12731856    -0.52096743     2.21380631
H      1.33354820    -2.81638124     1.39077904
H      2.11470211    -1.57079234     0.34735199
      18
Molecule       8452 -1764.15188325   CC1=CC2(C)CC1O2
C     -0.01971321     1.46850582     0.07559747
C     -0.00447669    -0.01633028    -0.00890364
C     -0.06313500    -0.87440111    -1.03053427
C      0.00434006    -2.24338867    -0.31613118
C      0.16145734    -3.51614940    -1.09814070
C     -1.02940945    -2.02284775     0.83872217
C      0.09101026    -1.00310364     1.18146338
O      1.05838152    -1.98115738     0.68708964
H      0.88995216     1.84853029     0.55804614
H     -0.09476517     1.92637276    -0.91468680
H     -0.86406477     1.82709797     0.67860689
H     -0.13757080    -0.70073249    -2.09496943
H      1.07632534    -3.48600181    -1.69849889
H      0.21667197    -4.37929334    -0.42956675
H     -0.68758790    -3.65404827    -1.77553871
H     -2.02601746    -1.65189563     0.58864825
H     -1.06416778    -2.86338902     1.53733999
H      0.29354318    -0.62841660     2.18491394
      18
Molecule       8453 -1767.86109172   CC1=CC2(O)CC1C2
C     -0.05623536     1.46170777     0.06019249
C     -0.00079063    -0.02458679    -0.01036270
C     -0.01834115    -0.87417293    -1.04182853
C      0.06262015    -2.25977642    -0.36631366
O     -0.00149432    -3.41530557    -1.13888972
C     -0.95756180    -2.07053662     0.79317531
C      0.08836148    -0.97417867     1.20221261
C      1.17980707    -1.98278651     0.70614962
H      0.82919876     1.87226867     0.56293147
H     -0.11707718     1.90780395    -0.93665952
H     -0.92511423     1.80241801     0.63823545
H     -0.09013264    -0.68810910    -2.10537686
H      0.67136258    -3.35861310    -1.82560966
H     -1.96338836    -1.73856230     0.52721928
H     -0.98729138    -2.92106508     1.48118836
H      0.11222032    -0.54296548     2.20169568
H      1.33695524    -2.82574938     1.38630194
H      2.12919676    -1.56727409     0.35886660
      20
Molecule       8454 -1910.77637329   CC12CC(C1)C(O)C2
C     -0.01387678     1.52635558     0.02114916
C      0.01907779     0.01563364     0.03489134
C      0.96289619    -0.81468094    -0.89420824
C      0.69100086    -1.93440043     0.14820275
C      0.64955008    -0.79921019     1.20862959
C     -0.80074985    -2.21299687    -0.07782282
O     -1.31819237    -2.94660537     1.02125116
C     -1.31458520    -0.73723966    -0.17109555
H      0.98673878     1.94877560     0.16333382
H     -0.40480051     1.90666791    -0.93007168
H     -0.65633852     1.91480211     0.82019052
H      0.65261103    -0.97988921    -1.93193570
H      1.99666734    -0.46100974    -0.86489189
H      1.33673402    -2.80594824     0.25142956
H      1.64718625    -0.43762257     1.47075969
H      0.05176121    -0.96542879     2.10752854
H     -0.96750180    -2.76444640    -1.01452595
H     -2.26666748    -3.04483496     0.89369784
H     -2.03904655    -0.52756405     0.62306670
H     -1.77895685    -0.50373016    -1.13514433
      18
Molecule       8455 -1725.77905171   CC12CC(O1)C(O)C2
C      0.00722663     1.48000985     0.12570001
C     -0.03171184    -0.01380999    -0.02140108
C      0.68073636    -0.80025655    -1.15389135
C      0.69405719    -1.84163038    -0.02551612
O      0.81742542    -0.74936424     0.94446270
C     -0.78592850    -2.22368437     0.19463079
O     -0.97793273    -2.84689931     1.44395179
C     -1.37090130    -0.77299939     0.11116624
H      1.03107142     1.85461863     0.04187525
H     -0.60190066     1.95297192    -0.65149849
H     -0.39274685     1.78006777     1.09983193
H      0.13169250    -1.01539019    -2.07463984
H      1.67699559    -0.40786849    -1.36384144
H      1.44592705    -2.62271460     0.08421608
H     -1.18371194    -2.90430177    -0.56198499
H     -0.51164868    -2.28835364     2.08069923
H     -1.90752618    -0.51926987     1.02867430
H     -2.03563760    -0.61219704    -0.74204931
      22
Molecule       8456 -2096.68295608   CC1CC2(C)CC1C2
C     -0.15050219     1.52151675     0.01066653
C      0.05995692     0.00899327     0.04261368
C      1.00046308    -0.55881281    -1.07503908
C      2.03502738    -1.31152406    -0.20712118
C      3.14453691    -2.05129711    -0.91819470
C      1.10735714    -1.99908331     0.84517878
C      0.82723773    -0.53142836     1.27254252
C      2.31415329    -0.25648042     0.90831712
H      0.79723580     2.06584302     0.07993317
H     -0.63882216     1.83032329    -0.92017582
H     -0.78404212     1.84985085     0.84229922
H     -0.92253743    -0.47510997    -0.01100435
H      0.48026222    -1.22617481    -1.77001543
H      1.46930899     0.23630584    -1.66623021
H      3.74682220    -1.36884937    -1.52971917
H      3.81718477    -2.54347260    -0.20738711
H      2.74216859    -2.82238283    -1.58590021
H      0.26710320    -2.59953221     0.47993696
H      1.67343279    -2.56013807     1.59368172
H      0.42154271    -0.28657440     2.25549044
H      3.00519557    -0.63128764     1.66816133
H      2.60931387     0.75267268     0.60532365
      20
Molecule       8457 -1910.85543948   CC1CC2(C)CC1O2
C     -0.04016858     1.51945637     0.03369264
C      0.03055311    -0.00489451     0.03872452
C      0.95559502    -0.61453523    -1.06754076
C      1.96833760    -1.33074347    -0.14130012
C      3.21844730    -1.92691582    -0.72301250
C      1.04920179    -2.05288482     0.87868681
C      0.80917347    -0.57822554     1.24829294
O      2.19613724    -0.29786640     0.88415927
H      0.96343788     1.94083077     0.14505379
H     -0.46617472     1.89486268    -0.90270082
H     -0.66175778     1.89284343     0.85543984
H     -0.97946243    -0.42719431    -0.00547180
H      0.43819916    -1.30181910    -1.74301064
H      1.44815413     0.15669839    -1.66644322
H      3.79623270    -1.16323774    -1.25423600
H      3.84975585    -2.35316680     0.06149361
H      2.96604295    -2.71898749    -1.43575554
H      0.21426357    -2.65694369     0.51212682
H      1.62530664    -2.58213257     1.63923187
H      0.53787953    -0.24403040     2.25059753
      20
Molecule       8458 -1911.12338602   CC1CC2(O)CC1C2
C     -0.14670068     1.51894709     0.01362783
C      0.07332775     0.00792206     0.03187235
C      1.01828185    -0.54707586    -1.08685574
C      2.03824852    -1.29613659    -0.20213542
O      3.03581174    -2.04269405    -0.82714481
C      1.12757787    -2.00538300     0.82816462
C      0.83803246    -0.53947445     1.26482461
C      2.32603071    -0.24629796     0.91923587
H      0.79685984     2.06923257     0.09202893
H     -0.63538335     1.83342919    -0.91494233
H     -0.78429225     1.83291434     0.84759894
H     -0.90481977    -0.48293668    -0.03113011
H      0.51464756    -1.21996989    -1.78688424
H      1.49324845     0.25427758    -1.66625799
H      3.44320854    -1.49610780    -1.50756241
H      0.29647419    -2.60956689     0.45160736
H      1.70566100    -2.56452274     1.56682141
H      0.42554743    -0.30986572     2.24700850
H      3.01644539    -0.63605753     1.67012077
H      2.61370028     0.76841113     0.62877972
      19
Molecule       8459 -1779.26419379   CC1CC2(O)CN1C2
C     -0.10288924     1.51859756     0.00634477
C      0.08314970     0.00862529     0.01038086
C      0.99259103    -0.58044966    -1.11814325
C      1.96846411    -1.33687879    -0.20653038
O      2.95149966    -2.04268670    -0.89106654
C      0.99569520    -1.93172711     0.85352898
N      0.76663448    -0.49124679     1.26054378
C      2.22331155    -0.27477334     0.89936828
H      0.85183140     2.05368148     0.01073143
H     -0.64884670     1.82905701    -0.89055276
H     -0.67271897     1.83386814     0.88527625
H     -0.90592346    -0.46033631    -0.00935695
H      0.46597460    -1.25023033    -1.80308773
H      1.50234748     0.18574967    -1.70998175
H      3.52197081    -2.47408485    -0.24635942
H      0.10318283    -2.47199401     0.52387787
H      1.49711474    -2.47753660     1.65812909
H      2.86179788    -0.62788018     1.71415841
H      2.50398176     0.74261111     0.61740435
      20
Molecule       8460 -1909.96249350   CC1OC2(C)CC1C2
C     -0.09126043     1.49562676    -0.06374663
C      0.08729084    -0.00902925     0.05941958
O      0.96834867    -0.52037924    -0.97320504
C      1.95737976    -1.25122337    -0.21339647
C      2.95787785    -1.89309970    -1.13222324
C      1.09045175    -2.00659478     0.83335015
C      0.81869685    -0.54435259     1.30407527
C      2.30560809    -0.25802061     0.92893928
H      0.84631800     2.03311623     0.10108612
H     -0.45328268     1.74761738    -1.06500528
H     -0.82885286     1.85184799     0.66377276
H     -0.89383974    -0.49373815    -0.04670945
H      3.46709424    -1.13388001    -1.73410808
H      3.70888757    -2.44394373    -0.55892059
H      2.46059083    -2.58922737    -1.81484052
H      0.24935613    -2.59304825     0.45335669
H      1.67998021    -2.58463868     1.54756950
H      0.39598184    -0.30544716     2.27942602
H      3.00504661    -0.67138449     1.65814528
H      2.60061601     0.75332572     0.64158236
      18
Molecule       8461 -1725.14463963   OC1CC2(O)CC1C2
O     -0.05552597     1.39422320    -0.04266199
C     -0.02506583    -0.02141595     0.02608901
C      0.48187784    -0.59662567     1.39099012
C     -0.80965215    -1.31782786     1.83423339
O     -0.78606402    -2.06169584     3.01249748
C     -1.23712038    -2.02963350     0.52833096
C     -1.46276505    -0.56528700     0.05040859
C     -1.90680687    -0.25307177     1.50653728
H      0.85133203     1.71450077    -0.01658596
H      0.54182815    -0.43313395    -0.82098995
H      1.32376304    -1.28805693     1.29107048
H      0.76506511     0.21268798     2.07321501
H     -0.46286120    -1.49660606     3.72249182
H     -0.49497621    -2.64442587     0.00959001
H     -2.17335886    -2.57843533     0.64628988
H     -2.08773392    -0.32690886    -0.80800588
H     -2.90844878    -0.62606612     1.72893770
H     -1.77605067     0.76873462     1.86915332
      17
Molecule       8462 -1661.77936096   CC12CC(=O)C1(C)N2
C     -0.02132432     1.52942784     0.06086979
C      0.11033110     0.04046376    -0.00126295
C      0.59114899    -0.79338465    -1.20277077
C      1.28303994    -1.71795571    -0.16108131
O      2.12098432    -2.56918739    -0.24403911
C      0.72678364    -0.92312403     0.99842051
C      1.30817139    -0.76218574     2.36669702
N     -0.76226791    -0.87531448     0.74905564
H      0.86428824     2.02067780    -0.35503602
H     -0.89146163     1.86978124    -0.51225953
H     -0.14750637     1.87315976     1.09350423
H     -0.19308954    -1.23402441    -1.82192588
H      1.33938663    -0.30027829    -1.83055052
H      2.39736702    -0.67114710     2.31462924
H      0.91251586     0.13038612     2.86405690
H      1.07661619    -1.62842573     2.99572517
H     -1.14292074    -0.35407798     1.54220603
      16
Molecule       8463 -1600.70260933   CC12CC(=O)C1(C)O2
C     -0.07927732     1.51192528     0.07414503
C      0.16193185     0.04077014    -0.00945651
C      0.62590060    -0.78813173    -1.22209506
C      1.29972144    -1.73614707    -0.18475489
O      2.07841076    -2.63874601    -0.27153092
C      0.76884431    -0.90360363     0.98118655
C      1.28031204    -0.76764034     2.37485701
O     -0.66345452    -0.84733210     0.74717725
H      0.77477238     2.06645970    -0.32699072
H     -0.96480978     1.79065338    -0.50749810
H     -0.24520825     1.81777461     1.11046040
H     -0.17307829    -1.20250334    -1.84034925
H      1.38270795    -0.31257291    -1.85406235
H      2.36614999    -0.63341705     2.37228202
H      0.81708505     0.08678546     2.87577163
H      1.05407443    -1.66776719     2.95540581
      17
Molecule       8464 -1663.12536877   CC12CC1(C)C(=N)O2
C     -0.09506120     1.47303804     0.03166050
C      0.04425973    -0.01015742     0.06686092
C      1.17726229    -0.87306535    -0.36729925
C      0.61938604    -1.00573427     1.06153134
C      1.43893720    -0.88186190     2.31057762
C     -0.71439122    -1.66821484     0.93680262
N     -1.29080443    -2.61089553     1.52944071
O     -1.18342953    -0.79964621    -0.04687441
H      0.86707329     1.94907464     0.24153916
H     -0.42752973     1.80674314    -0.95736441
H     -0.82446634     1.81491918     0.77191515
H      1.01473205    -1.65378352    -1.10418122
H      2.15208804    -0.39448394    -0.40778893
H      2.22861544    -0.13390795     2.18955811
H      0.81783825    -0.59169472     3.16330336
H      1.91727816    -1.83551146     2.55667547
H     -2.24472427    -2.73409524     1.18530003
      18
Molecule       8465 -1788.87387380   CC12CC1(C)C(=O)C2
C     -0.00315551     1.53493551     0.04117939
C     -0.02082912     0.03491130     0.02527794
C      1.14081965    -0.81808751    -0.34614722
C      0.59652148    -0.95763406     1.07526598
C      1.44278912    -0.75812700     2.29950305
C     -0.68399637    -1.72884974     1.01728812
O     -1.15638306    -2.57452373     1.72672545
C     -1.29319263    -0.82460432    -0.08607262
H      0.97549271     1.91820781     0.34778041
H     -0.21658169     1.93956634    -0.95535389
H     -0.75532870     1.93619294     0.72910761
H      1.03542359    -1.62744555    -1.06472978
H      2.10712043    -0.32207645    -0.38218094
H      2.12427675     0.08990053     2.17652129
H      0.82208943    -0.57402871     3.18196124
H      2.05236386    -1.64505866     2.50348634
H     -2.19857894    -0.33839442     0.29093111
H     -1.50653464    -1.27182398    -1.06201956
      17
Molecule       8466 -1676.01566829   CC12CC1(C)C(=O)N2
C      0.00670104     1.53428135     0.06747526
C     -0.00740111     0.03702872     0.07115109
C      1.10268410    -0.86946199    -0.37293982
C      0.57332042    -0.96217740     1.06828470
C      1.42038740    -0.79500876     2.29371459
C     -0.76371984    -1.68409323     0.96316263
O     -1.24488618    -2.68622703     1.41168436
N     -1.28386995    -0.70099989     0.09523823
H      1.01110751     1.91071152     0.28325780
H     -0.29006718     1.93147581    -0.91017389
H     -0.68491852     1.93036309     0.81708654
H      0.91211802    -1.66886668    -1.08392742
H      2.09223620    -0.42524091    -0.45234826
H      2.22157682    -0.06785410     2.12660421
H      0.82421477    -0.45302413     3.14563727
H      1.88753319    -1.74478037     2.57467740
H     -1.80602082    -0.94042747    -0.74206466
      16
Molecule       8467 -1613.47932962   CC12CC1(C)C(=O)O2
C     -0.08283733     1.48375503     0.03677801
C      0.05398286     0.00017058     0.05935201
C      1.18042047    -0.86645630    -0.37536108
C      0.62149374    -0.99010651     1.05820774
C      1.44011117    -0.86992657     2.30863496
C     -0.72596186    -1.65336289     0.92529223
O     -1.33100045    -2.53527323     1.44353937
O     -1.17708219    -0.78692162    -0.06211137
H      0.87969051     1.95567139     0.25370697
H     -0.41245417     1.82607582    -0.94983491
H     -0.81416951     1.81885708     0.77798436
H      1.01126926    -1.64947046    -1.10793984
H      2.16151170    -0.40026954    -0.41518238
H      2.23353306    -0.12618783     2.18646477
H      0.82230007    -0.57265389     3.16142594
H      1.91479604    -1.82489975     2.55655404
      16
Molecule       8468 -1541.48140319   CC12CC1(N)C(=N)O2
C     -0.14707400     1.48127141     0.08227539
C      0.03648635     0.00450570     0.05675376
C      1.19024188    -0.80567399    -0.41883503
C      0.67352684    -0.99912775     1.01331542
N      1.52584425    -0.81163528     2.12734213
C     -0.64853397    -1.70044781     0.92452430
N     -1.18992817    -2.65024771     1.53858596
O     -1.16179175    -0.83290765    -0.03871308
H      0.79723199     1.96481654     0.34766779
H     -0.46170237     1.85818479    -0.89686947
H     -0.90440199     1.76488293     0.81921082
H      1.04750002    -1.57555883    -1.17068535
H      2.14518409    -0.28924504    -0.44603307
H      0.98653871    -0.74517598     2.98493547
H      2.16152242    -1.59632938     2.23397121
H     -2.15389457    -2.78983974     1.23078020
      15
Molecule       8469 -1491.65275878   CC12CC1(N)C(=O)O2
C     -0.13747520     1.48769880     0.09073095
C      0.04546297     0.01118462     0.04884090
C      1.19345417    -0.79939813    -0.42963123
C      0.68119265    -0.98433638     1.01106335
N      1.53910886    -0.79194809     2.11723055
C     -0.65485148    -1.69050729     0.91923897
O     -1.22862345    -2.58027940     1.45929984
O     -1.15302866    -0.82575879    -0.05065168
H      0.80543653     1.96753016     0.36781852
H     -0.44682524     1.87558100    -0.88536276
H     -0.89967771     1.76111378     0.82626450
H      1.04323424    -1.57375588    -1.17490907
H      2.15393860    -0.29310293    -0.45921627
H      1.01587187    -0.69031168     2.98049410
H      2.17714700    -1.57257577     2.23371432
      16
Molecule       8470 -1533.17631537   CC12CC1(O)C(=N)N2
C     -0.06777720     1.46684275     0.10881590
C      0.05840746    -0.01727857     0.02508665
C      1.23077144    -0.81961348    -0.45753123
C      0.70215960    -1.10304893     0.92664145
O      1.53346195    -1.10135784     2.01740704
C     -0.63860335    -1.76144647     0.88687962
N     -1.14150956    -2.60804498     1.67662864
N     -1.14068924    -0.90974682    -0.15425394
H      0.89100808     1.91319183     0.38725344
H     -0.37117234     1.89667177    -0.85349723
H     -0.80956601     1.76268784     0.86006834
H      1.11819833    -1.53263518    -1.27022969
H      2.18299582    -0.29666395    -0.42231565
H      0.98426522    -1.28779551     2.78963442
H     -2.13389315    -2.76223978     1.48866389
H     -2.03276806    -0.47810334     0.07010873
      15
Molecule       8471 -1472.97870449   CC12CC1(O)C(=N)O2
C     -0.08822325     1.46630799     0.07314758
C      0.04604473    -0.01620835     0.08737852
C      1.18819261    -0.87961823    -0.34730713
C      0.60117799    -1.01963543     1.06887779
O      1.32145833    -0.81296861     2.21662036
C     -0.73585391    -1.68728138     0.94587382
N     -1.31483356    -2.63565206     1.52234942
O     -1.17819626    -0.81295848    -0.04661545
H      0.86795582     1.92913722     0.33198678
H     -0.38289569     1.82105353    -0.92005343
H     -0.84153038     1.79273514     0.79571764
H      1.04258780    -1.64708637    -1.10131611
H      2.16028965    -0.39423010    -0.34364616
H      1.84169581    -1.60418743     2.39795039
H     -2.26488762    -2.76236392     1.16933686
      16
Molecule       8472 -1599.59631013   CC12CC1(O)C(=O)C2
C      0.00714493     1.51981923     0.10999422
C     -0.02071484     0.02209456     0.04695873
C      1.14790741    -0.82714558    -0.33630604
C      0.58285308    -0.98753872     1.07395861
O      1.33329945    -0.71877419     2.19354133
C     -0.70341936    -1.75999691     1.02483701
O     -1.18792246    -2.60506182     1.72268692
C     -1.28836275    -0.83986748    -0.08570254
H      0.97073028     1.87450356     0.48824762
H     -0.14872773     1.96066501    -0.88123432
H     -0.77675976     1.90178165     0.77251549
H      1.05614946    -1.61654117    -1.07828642
H      2.11111904    -0.32398063    -0.32719619
H      2.05493019    -1.35478784     2.24885118
H     -2.19918615    -0.35296247     0.27670459
H     -1.48126928    -1.28920941    -1.06429550
      15
Molecule       8473 -1486.04470666   CC12CC1(O)C(=O)N2
C      0.01213910     1.52959350     0.10510172
C     -0.00668206     0.03366671     0.08168663
C      1.11062712    -0.87093797    -0.36795689
C      0.56162231    -0.96673073     1.06868233
O      1.32346430    -0.70811692     2.17987008
C     -0.78286952    -1.68906994     0.98653721
O     -1.27373941    -2.68062737     1.44412707
N     -1.27971708    -0.71373112     0.09311517
H      1.00862061     1.89015732     0.37534680
H     -0.24258341     1.94753274    -0.87509225
H     -0.70673621     1.90928723     0.83668614
H      0.93260265    -1.66144457    -1.09160415
H      2.09886994    -0.41973718    -0.40910456
H      1.89092484    -1.46873353     2.34807666
H     -1.77330047    -0.97259212    -0.75558405
      14
Molecule       8474 -1423.00196785   CC12CC1(O)C(=O)O2
C     -0.07496784     1.47663124     0.07322767
C      0.06306020    -0.00558765     0.06984565
C      1.19986110    -0.86700341    -0.36940889
C      0.62270719    -1.00233788     1.05517811
O      1.34936009    -0.79721160     2.19751569
C     -0.73178876    -1.67186210     0.93627568
O     -1.34312819    -2.55066981     1.44754994
O     -1.15931610    -0.80533781    -0.06482509
H      0.87890795     1.93859201     0.34209142
H     -0.36761759     1.84287647    -0.91597207
H     -0.83229415     1.78987217     0.79719929
H      1.04728281    -1.63945238    -1.11649851
H      2.17609524    -0.38911356    -0.37222133
H      1.96195636    -1.53245600     2.31363095
      16
Molecule       8475 -1599.27063272   CC12CC1(O)CC2=O
C      0.02011769     1.56369753    -0.00339299
C     -0.04242518     0.06630754     0.07248335
C      1.15973421    -0.82686212    -0.28869291
C      0.57729032    -1.00913519     1.05679142
O      1.23573042    -0.83933680     2.25204571
C     -0.68654688    -1.86316960     0.98610707
C     -1.28014969    -0.76938401     0.05660514
O     -2.39468381    -0.56781470    -0.34241043
H      0.94543548     1.93968287     0.44683151
H     -0.01350984     1.91625733    -1.03998920
H     -0.82243225     2.01438985     0.52926644
H      1.09255480    -1.59469325    -1.05689086
H      2.08561047    -0.25505699    -0.32493138
H      2.15885744    -0.63155921     2.07936721
H     -0.58993339    -2.88452744     0.60447875
H     -1.23479758    -1.87718447     1.93265902
      14
Molecule       8476 -1409.25386290   OC12CC1(O)C(=O)C2
O      0.04795354     1.38581340    -0.14206649
C      0.00642729     0.01744658    -0.06773106
C     -0.25457101    -0.80461915     1.14093818
C     -1.20422471    -0.98969652    -0.06418712
O     -2.55173930    -0.74676111     0.04834478
C     -0.50917418    -1.75397881    -1.14733977
O     -0.85185398    -2.62079380    -1.90118121
C      0.73399614    -0.81447877    -1.11893736
H     -0.49127828     1.75841817     0.56431544
H      0.42378202    -1.58646436     1.47650928
H     -0.76976451    -0.28274680     1.94499519
H     -2.95916204    -1.45976973     0.55384291
H      0.82165931    -0.29340245    -2.07663566
H      1.69951916    -1.24445250    -0.83810504
      19
Molecule       8477 -1776.21387026   CC12CC(O)C1(C)N2
C     -0.08501037     1.55038810     0.06503085
C      0.14057435     0.07203792     0.00607076
C      0.67395514    -0.73930094    -1.18313631
C      1.29627032    -1.75446784    -0.15815397
O      2.70880158    -1.74645025    -0.11564234
C      0.73788160    -0.89101277     0.98140921
C      1.34641141    -0.72749204     2.33760822
N     -0.73169138    -0.88507208     0.74577199
H      0.77575039     2.09579514    -0.33660941
H     -0.96663222     1.84074686    -0.51926084
H     -0.24423601     1.88637689     1.09582264
H     -0.07963951    -1.11952380    -1.87800662
H      1.47140293    -0.22318475    -1.72441038
H      0.89462786    -2.77581288    -0.19760543
H      3.03433820    -2.18670949    -0.90687231
H      2.43018470    -0.60969942     2.25294117
H      0.94105813     0.15132546     2.85123605
H      1.15103158    -1.60354674     2.96770080
H     -1.14421371    -0.36738299     1.52356175
      18
Molecule       8478 -1716.39715764   CC12CC(O)C1(C)O2
C     -0.13340244     1.53440762     0.06901532
C      0.17542078     0.07503151    -0.00229154
C      0.69148837    -0.74113621    -1.19872380
C      1.30477809    -1.76222296    -0.17267633
O      2.71563046    -1.78420846    -0.13483068
C      0.76012222    -0.87848924     0.96548254
C      1.30387689    -0.75253316     2.34876267
O     -0.65913446    -0.83270194     0.74936880
H      0.70199125     2.12698007    -0.31779080
H     -1.02093898     1.77326888    -0.52829779
H     -0.33071773     1.83631270     1.10117100
H     -0.07663257    -1.10736851    -1.88510265
H      1.48993638    -0.23820253    -1.75119695
H      0.87794207    -2.77377921    -0.19825709
H      3.03190352    -2.24755087    -0.91653635
H      2.39146298    -0.64571008     2.31215296
H      0.87452829     0.11356441     2.85982174
H      1.07031314    -1.64569670     2.93943586
      20
Molecule       8479 -1899.93551970   CC12CC1(C)C(O)C2
C     -0.02172835     1.54488617     0.01427157
C     -0.03450142     0.04379921     0.06831041
C      1.14983191    -0.80492899    -0.31278288
C      0.58562180    -0.94158857     1.07968830
C      1.39564361    -0.72890214     2.32650808
C     -0.67008821    -1.83178603     0.99687727
O     -1.39103701    -1.98116663     2.20135968
C     -1.29333673    -0.83199889    -0.03145507
H      0.95491636     1.94563905     0.30616405
H     -0.23368545     1.90758993    -0.99923462
H     -0.77473143     1.97926282     0.68261305
H      1.04625285    -1.61121305    -1.03798134
H      2.10029697    -0.28160459    -0.37186790
H      2.04098840     0.15112650     2.23631130
H      0.75361811    -0.58942829     3.20254044
H      2.04044428    -1.59188599     2.53192606
H     -0.49881006    -2.85269969     0.63873352
H     -1.61082999    -1.10170615     2.52846823
H     -2.18375088    -0.36070378     0.39797734
H     -1.54982699    -1.21452883    -1.02589887
      18
Molecule       8480 -1713.45037317   CC12CC1(O)C(O)C2
C     -0.04261094     1.54704642     0.08458086
C     -0.03570799     0.04704448     0.08655827
C      1.16616967    -0.77319120    -0.35931618
C      0.63368870    -1.00110821     1.00999874
O      1.42849501    -0.89768696     2.12910658
C     -0.62915000    -1.85956434     0.99504607
O     -1.24123288    -1.89950856     2.27933126
C     -1.27731894    -0.85841033    -0.01086350
H      0.92268587     1.93991459     0.42026234
H     -0.23416611     1.95145260    -0.91726408
H     -0.81479583     1.94678616     0.75292619
H      1.08282184    -1.52721868    -1.14219058
H      2.10118224    -0.21983442    -0.37396528
H      0.84658889    -1.09850655     2.87562291
H     -0.52253606    -2.90429515     0.68437895
H     -1.64945501    -1.04170171     2.44245408
H     -2.18498962    -0.41012251     0.40942557
H     -1.51963464    -1.25162089    -1.00471058
      18
Molecule       8481 -1712.66159377   CC12CC1(O)CC2O
C      0.00172444     1.57815797     0.01017607
C     -0.02643578     0.07898853     0.07190276
C      1.16070781    -0.78940851    -0.30761221
C      0.57050850    -0.91273723     1.06788359
O      1.28339110    -0.62257542     2.21874690
C     -0.68891922    -1.78527506     1.01999304
C     -1.29699564    -0.79078521    -0.02818746
O     -2.49849067    -0.16399450     0.35923973
H      0.92794988     1.96741864     0.44400669
H     -0.06547179     1.93748561    -1.02317868
H     -0.83799214     2.01286133     0.56183588
H      1.06371600    -1.59000577    -1.03987637
H      2.10332740    -0.25105720    -0.34761580
H      2.01687258    -1.24324444     2.28995499
H     -0.56699648    -2.83448262     0.72831123
H     -1.25935243    -1.73924471     1.95231072
H     -1.49432347    -1.21032269    -1.02011662
H     -2.38347518     0.17800506     1.25298280
      22
Molecule       8482 -2086.21421561   CC1CC2(C)CC12C
C     -0.14544189     1.56168282     0.03870986
C      0.06491742     0.05205558     0.00490645
C      1.16923561    -0.54985856    -0.93048483
C      1.77990826    -1.27809217     0.27613828
C      2.34904007    -2.66777468     0.23899868
C      2.18174724    -0.24706834     1.29845804
C      0.72933410    -0.64781313     1.20631687
C     -0.02562332    -1.22949896     2.36844889
H      0.78649951     2.09632426     0.24957717
H     -0.52475558     1.92632480    -0.92254837
H     -0.87188668     1.84342230     0.80937579
H     -0.89235656    -0.43722008    -0.20912755
H      0.75943173    -1.22449976    -1.68717004
H      1.82667049     0.17119367    -1.43053225
H      3.31113000    -2.69060745    -0.28829655
H      2.52172564    -3.05600079     1.24859076
H      1.67626637    -3.36397669    -0.27588570
H      2.70367168    -0.63748260     2.16794530
H      2.52421442     0.73962818     0.99253614
H     -0.40779310    -0.44357161     3.03207214
H     -0.88501358    -1.82179292     2.03179279
H      0.61241878    -1.88261480     2.97359373
      20
Molecule       8483 -1899.12226743   CC1CC2(C)CC12O
C     -0.16563544     1.57791561     0.02795636
C      0.05514761     0.07044540    -0.00106890
C      1.17238847    -0.53517452    -0.92465488
C      1.76316145    -1.28087631     0.28329930
C      2.29459239    -2.68408636     0.26477002
C      2.18384972    -0.24979643     1.31239534
C      0.72974695    -0.62357746     1.19007922
O      0.03319307    -1.21567075     2.23316641
H      0.76459372     2.11842496     0.23366551
H     -0.55178488     1.93919683    -0.93149871
H     -0.89165957     1.85573446     0.80070601
H     -0.89234295    -0.43938951    -0.20406381
H      0.77285444    -1.19829128    -1.69635521
H      1.84042249     0.19232476    -1.39942136
H      3.27893160    -2.73570275    -0.21611796
H      2.39865121    -3.07606597     1.28157042
H      1.62258744    -3.35481561    -0.28300032
H      2.66715543    -0.66783105     2.19085924
H      2.56072891     0.72651155     1.01350540
H      0.00607998    -0.59853489     2.97207190
      20
Molecule       8484 -1904.21450677   CC1CC2(C)OC12C
C     -0.06745764     1.56009976     0.07113575
C      0.00376436     0.04353768    -0.03918124
C      1.09293970    -0.58780346    -0.98251976
C      1.66944570    -1.32071880     0.23964667
C      2.43558692    -2.60288212     0.27954714
O      2.02925743    -0.28972827     1.18152266
C      0.65602335    -0.72309517     1.13485594
C      0.02089821    -1.17641115     2.40939825
H      0.90854399     1.96256317     0.35647135
H     -0.35958781     2.01216549    -0.88274416
H     -0.80047034     1.87246826     0.82351381
H     -0.98174052    -0.37706356    -0.26771785
H      0.66797285    -1.25478602    -1.73734057
H      1.78296725     0.11229860    -1.46187319
H      3.43526576    -2.47070935    -0.15045007
H      2.55581825    -2.95085781     1.30915777
H      1.92353105    -3.38014608    -0.29722995
H     -0.20631134    -0.32121945     3.05655642
H     -0.91784113    -1.70380849     2.20973380
H      0.68871113    -1.84473961     2.95992011
      20
Molecule       8485 -1898.67548068   CC1CC2(O)CC12C
C     -0.10987926     1.56644850     0.03874137
C      0.06484878     0.05305363    -0.00230620
C      1.15390525    -0.56288081    -0.95285831
C      1.76721042    -1.26471295     0.26244547
O      2.23006986    -2.57115402     0.26253702
C      2.18387196    -0.25804190     1.29845840
C      0.72334571    -0.66531755     1.19459527
C     -0.02503427    -1.27610293     2.34393161
H      0.83468964     2.08050538     0.24496767
H     -0.48807905     1.94287887    -0.91808772
H     -0.82375047     1.86076503     0.81611939
H     -0.90340045    -0.41510055    -0.21188280
H      0.72961562    -1.26645361    -1.67262310
H      1.80082205     0.14473253    -1.48475343
H      3.17445603    -2.55920509     0.07220265
H      2.69515252    -0.68918425     2.15426732
H      2.53013396     0.73604102     1.02321740
H     -0.38480631    -0.51203495     3.04372129
H     -0.89637444    -1.84066713     1.99214821
H      0.61305277    -1.96650552     2.90478405
      18
Molecule       8486 -1709.47447317   CC1CC2(O)CC12O
C     -0.15179263     1.57282396     0.04594588
C      0.04433477     0.06219062     0.00068103
C      1.14458780    -0.54246184    -0.95101960
C      1.75723338    -1.26704246     0.24035796
O      2.26230871    -2.54428440     0.08276884
C      2.19809999    -0.27068950     1.28370043
C      0.72580950    -0.65164096     1.17600497
O      0.05345108    -1.25044867     2.22902227
H      0.78690295     2.09704590     0.25529752
H     -0.53462751     1.94941495    -0.90867502
H     -0.87178968     1.85381080     0.82296767
H     -0.91170588    -0.43250336    -0.19868422
H      0.72876859    -1.23099263    -1.68913130
H      1.79679090     0.17820680    -1.45511589
H      2.40092057    -2.92832283     0.95524178
H      2.67592657    -0.72635242     2.14807426
H      2.58019655     0.71744469     1.03086447
H     -0.02751044    -0.61108306     2.94566736
      20
Molecule       8487 -1898.56378400   CC1OC2(C)CC12C
C     -0.08617677     1.51992204    -0.04432837
C      0.11527230     0.02040206     0.03788061
O      1.19708253    -0.47284784    -0.80751244
C      1.74712403    -1.20822597     0.29770716
C      2.29371137    -2.56947545     0.01583519
C      2.20203316    -0.24475947     1.35424171
C      0.73453890    -0.64123707     1.27383046
C     -0.03606885    -1.24535850     2.41080179
H      0.80330469     2.06468388     0.28278716
H     -0.30765932     1.81507937    -1.07500180
H     -0.93149214     1.82263478     0.58342733
H     -0.81300656    -0.49913373    -0.24156250
H      3.17498942    -2.50301956    -0.63259706
H      2.59705539    -3.06271965     0.94403142
H      1.55053128    -3.19585649    -0.48775398
H      2.72921199    -0.68514194     2.19610472
H      2.54595853     0.74615079     1.07102031
H     -0.41066139    -0.47519952     3.09637817
H     -0.89876544    -1.81756237     2.05030517
H      0.59136379    -1.92419170     2.99778138
      18
Molecule       8488 -1710.27831280   CC1OC2(C)CC12O
C     -0.08789583     1.53740613    -0.05174499
C      0.10850973     0.03846718     0.03050553
O      1.20548262    -0.45889139    -0.79846222
C      1.73675165    -1.21315851     0.30322519
C      2.26599222    -2.58106184     0.02978118
C      2.19586477    -0.25744001     1.38000366
C      0.72989938    -0.62930980     1.25987362
O      0.00723865    -1.24486806     2.26331092
H      0.80633565     2.07838766     0.26983822
H     -0.31541085     1.83561501    -1.08002344
H     -0.92887782     1.84182397     0.58116810
H     -0.81399147    -0.48991060    -0.24549401
H      3.17274119    -2.53184428    -0.58342379
H      2.51602587    -3.08586275     0.96712356
H      1.52497071    -3.18347161    -0.50452511
H      2.68681007    -0.73461628     2.22356959
H      2.56798179     0.72971069     1.11997939
H     -0.01664512    -0.65736627     3.02656227
      19
Molecule       8489 -1768.45785322   CN1CC2(O)CC12C
C     -0.18575010     1.45848925     0.05452198
N      0.09906226     0.03654669     0.01007577
C      1.16955345    -0.44598672    -0.91096260
C      1.84379428    -1.14353413     0.27315848
O      2.34536325    -2.43120774     0.25110623
C      2.19516346    -0.12487175     1.33116705
C      0.75329462    -0.59340499     1.16482777
C     -0.05660640    -1.20862989     2.26543855
H      0.69482675     2.09537115     0.25509416
H     -0.61736181     1.77338887    -0.90123512
H     -0.92794513     1.65645035     0.83491981
H      0.77828142    -1.13470299    -1.66712518
H      1.75438354     0.34326759    -1.40428823
H      3.29549610    -2.38440386     0.09956136
H      2.69777981    -0.54298114     2.19840331
H      2.50964745     0.88157897     1.06489302
H     -0.49042290    -0.44397463     2.92070922
H     -0.87532195    -1.80334661     1.84914906
H      0.56879971    -1.86021399     2.88279386
      16
Molecule       8490 -1523.69276476   OC1CC2(O)CC12O
O     -0.08642884     1.43582552    -0.13010911
C      0.00231005     0.03432526     0.01958832
C      0.28426344    -0.55974364     1.45288468
C     -1.05589023    -1.27600956     1.38117304
O     -1.18273526    -2.55054616     1.89648789
C     -2.16652392    -0.27039665     1.22073782
C     -1.34138634    -0.67350838     0.00555897
O     -1.90871437    -1.27063304    -1.10536085
H      0.80220893     1.80261706    -0.08476254
H      0.67756555    -0.40757951    -0.72486041
H      1.13105420    -1.24941885     1.46178795
H      0.39248849     0.17749036     2.25409851
H     -2.02070598    -2.92041596     1.59785404
H     -3.15976783    -0.71286793     1.20326352
H     -2.11879419     0.73042124     1.64348357
H     -2.45296301    -0.61541200    -1.55720825
      20
Molecule       8491 -1878.20423928   CC12CC(O1)C2(C)C
C      0.17491281     1.41540363     0.02095682
C      0.05410563    -0.07277457    -0.09316874
C      0.72898227    -1.05015881    -1.09404285
C      0.05497281    -1.86709824     0.02886545
O      0.62800091    -0.90895521     1.00084466
C     -1.23416702    -0.98459214    -0.05145903
C     -2.06168486    -0.90043981     1.22929189
C     -2.15411961    -1.06826045    -1.26829095
H      1.22581719     1.71095436     0.09639133
H     -0.25742258     1.89903681    -0.86096374
H     -0.35184725     1.78019026     0.90816552
H      0.36305119    -1.11981779    -2.11864791
H      1.81834718    -1.04716725    -1.04221874
H      0.15111396    -2.92842328     0.26391046
H     -1.42165908    -0.84437945     2.10935449
H     -2.71340017    -0.01891262     1.21043449
H     -2.71262055    -1.77739258     1.32325698
H     -2.80165796    -1.94911895    -1.19088893
H     -2.81184447    -0.19212275    -1.30378655
H     -1.63097688    -1.12703712    -2.22363771
      20
Molecule       8492 -1882.02451692   CC1(C)C2CC1(O)C2
C     -0.12919143     1.52900659     0.06160251
C     -0.01070032     0.00043687     0.01479784
C     -1.42661791    -0.55202014    -0.19068338
C      1.18646312    -0.64952657    -0.78591449
C      2.16313601    -0.12282328     0.30682802
C      0.92112051    -0.70546094     1.05735613
O      0.64990502    -0.69925651     2.41429330
C      1.03857800    -1.92840124     0.09003058
H      0.81637232     2.05834078     0.17587974
H     -0.60267671     1.89661799    -0.85567654
H     -0.77240982     1.82510633     0.89757021
H     -1.85870187    -0.14198807    -1.11050322
H     -1.49013530    -1.63775720    -0.25604230
H     -2.07136880    -0.23635463     0.63685571
H      1.34518396    -0.61893224    -1.86221411
H      3.09165799    -0.69027821     0.41504646
H      2.35490343     0.94614724     0.36658470
H      1.34735949    -1.18244797     2.87037049
H      0.16874575    -2.56506690    -0.05511506
H      1.94600350    -2.52984619     0.19429068
      19
Molecule       8493 -1749.77752384   CC1(C)N2CC1(O)C2
C     -0.07721003     1.50809732     0.02478400
C      0.01887823    -0.02202289     0.04619201
C     -1.35101420    -0.56648271    -0.36118371
N      1.24371480    -0.62754089    -0.72756618
C      2.10585020    -0.12673654     0.44141851
C      0.85766902    -0.72371229     1.14726425
O      0.50176424    -0.74371406     2.48699675
C      1.05577368    -1.88413378     0.14034270
H     -0.01580224     1.86460623    -1.00928784
H     -1.04659193     1.81962445     0.42377650
H      0.68706814     2.02100079     0.60805642
H     -1.66790595    -0.09332309    -1.29653991
H     -1.39925596    -1.64445053    -0.50650764
H     -2.08536061    -0.30339586     0.40705728
H      3.04537711    -0.67729028     0.53526831
H      2.28519610     0.94545501     0.45121061
H      1.16563999    -1.23937309     2.97910541
H      0.21864365    -2.52060212    -0.13401497
H      1.97383476    -2.47105790     0.22520918
      20
Molecule       8494 -1886.05752028   CC1(O)C2CC1(C)C2
C     -0.14101961     1.55539282    -0.04362664
C      0.02102972     0.03982462    -0.00711946
O     -1.26172617    -0.55311708    -0.14728269
C      1.21178128    -0.65621213    -0.75415304
C      2.14241928    -0.14189603     0.38117319
C      0.86287823    -0.66066115     1.11093729
C      0.56875079    -0.66550544     2.58738917
C      0.95135191    -1.89638646     0.14990107
H      0.79146072     2.10543049     0.08586236
H     -0.56447777     1.86201035    -1.00927457
H     -0.84072055     1.87136253     0.73658993
H     -1.69993858    -0.14118810    -0.89853712
H      1.41662334    -0.64966376    -1.82645310
H      3.04320058    -0.73742206     0.54911124
H      2.37327791     0.92306712     0.43013033
H      0.59968585     0.34814609     3.00299722
H     -0.42696321    -1.07842082     2.78003127
H      1.29890532    -1.27264647     3.13331959
H      0.03356520    -2.45372022    -0.02278505
H      1.81028938    -2.55381435     0.30947202
      18
Molecule       8495 -1696.33881746   CC12CC(O1)C2(C)O
C      0.01534991     1.47632166     0.05469500
C     -0.01716207    -0.01404675    -0.06911218
C      0.65240587    -0.94613666    -1.11863494
C      0.09351318    -1.81792906     0.02442101
O      0.62153339    -0.83640601     0.99601927
C     -1.23716588    -0.98884423    -0.00389936
C     -2.10415056    -0.98711145     1.24184025
O     -2.00774563    -1.00271041    -1.18422990
H      1.04575541     1.84387063     0.04809807
H     -0.52109683     1.92833380    -0.78534457
H     -0.46236667     1.79893958     0.98506779
H      0.19422311    -1.02512591    -2.10350658
H      1.74096860    -0.88070643    -1.14127586
H      0.26085279    -2.87357142     0.24303041
H     -1.48937940    -0.94887539     2.14069132
H     -2.78381316    -0.12869307     1.23028059
H     -2.71780415    -1.89658056     1.28149698
H     -2.73790683    -1.61710524    -1.05950225
      18
Molecule       8496 -1701.77555950   CC1(O)C2CC1(O)C2
C     -0.15663454     1.54037921    -0.01116130
C      0.02648254     0.02898965     0.01120812
O     -1.24759061    -0.58969392    -0.09296379
C      1.21901881    -0.65162599    -0.75130814
C      2.16346654    -0.12704789     0.37543769
C      0.90877286    -0.66781184     1.09591291
O      0.72868674    -0.63801875     2.46457633
C      0.99499318    -1.90953041     0.13943929
H      0.77591132     2.10018270     0.06207023
H     -0.64415979     1.84511084    -0.94653739
H     -0.80593769     1.84454873     0.81563619
H     -1.72590946    -0.17350906    -0.81673985
H      1.41187859    -0.63561518    -1.82215828
H      3.07324855    -0.71133034     0.52567309
H      2.37132676     0.94106961     0.42987090
H     -0.14901509    -0.99070121     2.65136553
H      0.08226906    -2.47669635    -0.02747559
H      1.86805916    -2.55006926     0.28185051
      22
Molecule       8497 -2066.52924357   CC12CC(C1)C2(C)C
C      0.84774545     0.85824816    -0.07024903
C      0.31527679    -0.55128074    -0.09188470
C      0.51284724    -1.62322538    -1.21223837
C     -0.34862257    -2.31915366    -0.11932344
C      0.65540684    -1.70953867     0.90108515
C     -1.20403816    -1.00319768    -0.00787414
C     -1.97652442    -0.73434195     1.29039720
C     -2.14204756    -0.63392329    -1.16472292
H      1.94091406     0.86764603    -0.14457584
H      0.45179824     1.44465730    -0.90715004
H      0.57242482     1.37202552     0.85780375
H      0.07203318    -1.44103718    -2.19097685
H      1.53247644    -2.00360285    -1.32032748
H     -0.72418465    -3.34439066    -0.13587089
H      1.67821112    -2.09188146     0.84025639
H      0.35082146    -1.60977661     1.94162022
H     -1.42727833    -0.95873055     2.20475814
H     -2.27826056     0.31864335     1.33946681
H     -2.89765855    -1.32852383     1.30896620
H     -3.05993995    -1.23078239    -1.10887955
H     -2.44309671     0.41747302    -1.08621890
H     -1.72094550    -0.77869554    -2.15960531
      20
Molecule       8498 -1927.59990215   CC12CC3(C)C1CC23
C     -0.00151501     1.46574244    -0.02467070
C      0.02709008    -0.03804774    -0.05729641
C      0.56425197    -0.96239055    -1.16986547
C      0.05895980    -1.94121947    -0.08943263
C      0.08067770    -3.44536926    -0.10760313
C      0.54048270    -1.00072721     1.07721576
C     -0.83451006    -1.03547631     1.77270330
C     -1.16316263    -1.01558368     0.26701080
H      1.01019870     1.88039392    -0.09955158
H     -0.58679669     1.86650593    -0.86009943
H     -0.44722124     1.83804855     0.90441384
H      0.02079951    -0.95538663    -2.12254039
H      1.64601844    -0.94125528    -1.34962675
H      1.10552307    -3.82316086    -0.19744905
H     -0.35035474    -3.86350598     0.80882287
H     -0.49265373    -3.83709923    -0.95551013
H      1.53991750    -0.99143515     1.51888082
H     -1.08881053    -1.94638562     2.32412005
H     -1.11882944    -0.15269749     2.35438341
H     -2.13651386    -1.02351584    -0.22952668
      19
Molecule       8499 -1799.80257871   CC12CC3(C)C1CN23
C     -0.05505918     1.42566440    -0.00720850
C      0.08049504    -0.06788759    -0.02800769
C      0.58115691    -0.97135881    -1.16015838
C      0.07933914    -1.92644177    -0.07172483
C     -0.05807636    -3.41914955    -0.12118887
C      0.59490950    -1.02449663     1.09856958
C     -0.80136144    -1.03778665     1.70467569
N     -1.14854748    -1.00273822     0.21949253
H      0.92417258     1.90205899    -0.12554832
H     -0.69898871     1.76146980    -0.82648054
H     -0.49086608     1.77784773     0.93331602
H     -0.00125901    -0.94918932    -2.08707227
H      1.65713554    -0.96735775    -1.35855227
H      0.92055599    -3.89066951    -0.26189357
H     -0.49429695    -3.81464901     0.80176198
H     -0.70244795    -3.71523595    -0.95529582
H      1.58418776    -1.03624243     1.57161138
H     -1.14112768    -1.94570647     2.21314200
H     -1.13995878    -0.15425751     2.25516073
      18
Molecule       8500 -1734.62442518   CC12CC3(C)C1OC23
C     -0.00407909     1.47719244    -0.01855491
C      0.04078972    -0.02156234    -0.08829837
C      0.55919582    -0.96338173    -1.20129023
C      0.07318798    -1.96072966    -0.12258136
C      0.07839604    -3.46167503    -0.10588277
C      0.51157781    -1.00370827     1.03528043
O     -0.77874445    -1.03734233     1.71823812
C     -1.10372031    -1.01762235     0.29467148
H      0.99967056     1.90951901    -0.09313701
H     -0.60823659     1.89571711    -0.83084258
H     -0.44345819     1.79362972     0.93321577
H      0.00486600    -0.95593412    -2.14562068
H      1.63627256    -0.94192824    -1.39761330
H      1.09584098    -3.85738903    -0.19640537
H     -0.34846348    -3.82602901     0.83437841
H     -0.51300614    -3.87113676    -0.93206005
H      1.42240590    -0.99909847     1.63602282
H     -2.15325857    -1.02990121    -0.00338740
      18
Molecule       8501 -1742.22544738   CC12CC3(O)C1CC23
C     -0.01199289     1.45368945    -0.02780807
C      0.03425267    -0.04782947    -0.05681853
C      0.58286203    -0.96341947    -1.17880047
C      0.07426302    -1.92534662    -0.08979981
O      0.00986901    -3.30604216    -0.09960656
C      0.55533856    -0.99402824     1.08682688
C     -0.82436453    -1.05447402     1.77302035
C     -1.15165961    -1.03593715     0.26557802
H      0.99484650     1.88029478    -0.09862438
H     -0.59840030     1.84649291    -0.86582793
H     -0.46604360     1.82033496     0.89919139
H      0.03713536    -0.96001327    -2.12880897
H      1.66520148    -0.92983100    -1.35225697
H      0.90675221    -3.65214954    -0.16086195
H      1.55434611    -0.96821019     1.52826086
H     -1.06238952    -1.97648385     2.30996774
H     -1.12704138    -0.18015166     2.35770141
H     -2.11901910    -1.05547223    -0.23981691
      17
Molecule       8502 -1614.01522271   CC12CC3(O)C1NC23
C     -0.01688951     1.44935548    -0.00753829
C      0.03902461    -0.04849066    -0.07706321
C      0.57232853    -0.96470167    -1.20660476
C      0.07396390    -1.94561098    -0.12526885
O      0.00058601    -3.32379315    -0.14244930
C      0.53202824    -1.00788942     1.05669797
N     -0.80183991    -0.97891887     1.74205031
C     -1.12441071    -1.03790438     0.27830240
H      0.98534211     1.88666596    -0.07409573
H     -0.61519691     1.86221752    -0.82694342
H     -0.46701713     1.76211013     0.93942088
H      0.01854282    -0.95013265    -2.15079387
H      1.65187707    -0.93112835    -1.39099137
H      0.88921412    -3.67851971    -0.25563433
H      1.48599531    -0.97983828     1.58780442
H     -0.99007723    -1.88843119     2.17209566
H     -2.14082418    -1.04461400    -0.11923627
      16
Molecule       8503 -1547.31033865   CC12CC3(O)C1OC23
C     -0.01423053     1.46073472    -0.03093441
C      0.04783168    -0.03654153    -0.08615355
C      0.57543187    -0.97587724    -1.19648812
C      0.08289425    -1.95340539    -0.10331653
O      0.01493981    -3.32528195    -0.12006619
C      0.52098715    -0.98879272     1.06290542
O     -0.77440008    -1.01664166     1.72890433
C     -1.09835409    -1.03248782     0.30827916
H      0.98498463     1.90357388    -0.10222561
H     -0.61759588     1.86514986    -0.85053284
H     -0.46370793     1.77840822     0.91550881
H      0.01994170    -0.97954121    -2.13903269
H      1.65362871    -0.94823483    -1.38577684
H      0.90039378    -3.67865352    -0.25883728
H      1.42712725    -0.96009102     1.66914668
H     -2.14432944    -1.05518676     0.00245544
      18
Molecule       8504 -1672.98668008   CC12NC3(C)C1NC23
C      0.01841827     1.43480118    -0.07320623
C      0.00878260    -0.06157021    -0.04456168
N      0.59743039    -0.93588289    -1.11737991
C      0.05860329    -1.92142557    -0.11832829
C      0.15749782    -3.40768268    -0.28094041
C      0.50584728    -1.01733289     1.08124147
N     -0.82479040    -0.99437199     1.77182907
C     -1.16741069    -1.03284089     0.31246806
H      1.03995043     1.81214344    -0.18241883
H     -0.57721586     1.81974513    -0.90834818
H     -0.40402562     1.82431276     0.85788037
H     -0.00085163    -0.91763246    -1.94965458
H      1.19945137    -3.71122107    -0.42233218
H     -0.23348398    -3.91999127     0.60550550
H     -0.41792963    -3.75165813    -1.14752951
H      1.46371978    -1.00230159     1.60300213
H     -1.01341206    -1.90298140     2.20425647
H     -2.19258482    -1.03565009    -0.06779102
      17
Molecule       8505 -1607.00029436   CC12NC3(C)C1OC23
C      0.02583349     1.45151713    -0.09073503
C      0.01263817    -0.04422919    -0.05447828
N      0.59032993    -0.93091448    -1.12350221
C      0.06104293    -1.92189665    -0.12322297
C      0.15111359    -3.40832920    -0.26865810
C      0.49379104    -1.01370950     1.06996997
O     -0.79578572    -1.07170855     1.74615205
C     -1.14638783    -1.02896295     0.33169685
H      1.04716739     1.82667538    -0.20769812
H     -0.57494932     1.83482595    -0.92271012
H     -0.38936969     1.84713660     0.84155862
H     -0.00905504    -0.91595460    -1.95412783
H      1.19017145    -3.72088435    -0.41083766
H     -0.24139038    -3.89185387     0.63146661
H     -0.43074921    -3.76022627    -1.12752497
H      1.40724235    -1.01191446     1.66412514
H     -2.20123019    -1.04577985     0.04828193
      18
Molecule       8506 -1738.73147466   CC12OC3(C)C1CC23
C      0.05576200     1.40712661    -0.14134745
C      0.00144711    -0.08023645    -0.00363260
O      0.53808823    -0.91065716    -1.08284309
C      0.06015472    -1.87477116    -0.09074469
C      0.21081836    -3.33513359    -0.37147811
C      0.51996285    -1.01898504     1.13684087
C     -0.87277695    -1.09662388     1.79749834
C     -1.20415878    -1.03433168     0.29133979
H      1.09175908     1.74532174    -0.24156436
H     -0.49980532     1.73039794    -1.02709941
H     -0.38297023     1.88828673     0.73841424
H      1.26612173    -3.59305361    -0.50386570
H     -0.18976324    -3.92662879     0.45776872
H     -0.32796461    -3.60757476    -1.28427654
H      1.51373649    -1.00830784     1.58718219
H     -1.11839848    -2.02808179     2.31523526
H     -1.17695168    -0.23765895     2.40218804
H     -2.16870580    -1.04115306    -0.21866826
      17
Molecule       8507 -1609.14010165   CC12OC3(C)C1NC23
C      0.05134298     1.40699204    -0.13481887
C      0.00738051    -0.07930065    -0.01551095
O      0.53031386    -0.91730206    -1.09319922
C      0.06894746    -1.89583532    -0.11072865
C      0.22098536    -3.35325722    -0.40147376
C      0.50148717    -1.02588644     1.12298424
N     -0.84482547    -1.01884688     1.78318605
C     -1.17545341    -1.04066398     0.32079945
H      1.08301276     1.75543638    -0.24268074
H     -0.51958009     1.74169757    -1.00625853
H     -0.38082351     1.85614627     0.76406112
H      1.27569086    -3.61071740    -0.53829783
H     -0.17631341    -3.94860400     0.42735019
H     -0.32207707    -3.62236017    -1.31256373
H      1.44818044    -1.01149327     1.66585489
H     -1.03716154    -1.93238884     2.20210134
H     -2.19230218    -1.04348529    -0.07562347
      16
Molecule       8508 -1542.63853065   CC12OC3(C)C1OC23
C      0.06035970     1.42358190    -0.15696546
C      0.01071687    -0.06073500    -0.02287594
O      0.52258390    -0.91172872    -1.09446360
C      0.07017986    -1.89576411    -0.11389309
C      0.21510601    -3.35323158    -0.39393970
C      0.48712448    -1.02256272     1.11694270
O     -0.81781976    -1.09666340     1.75819418
C     -1.15674306    -1.03747858     0.34354600
H      1.09286287     1.76710293    -0.27165500
H     -0.51243300     1.75222694    -1.02939044
H     -0.36647980     1.88569758     0.73829058
H      1.26698449    -3.61558456    -0.54208636
H     -0.17495978    -3.92816844     0.45135444
H     -0.34081557    -3.63107916    -1.29448102
H      1.38583850    -1.02404006     1.73443510
H     -2.20528177    -1.05667226     0.04490881
      16
Molecule       8509 -1554.96846421   OC12CC3(O)C1CC23
O     -0.05118731     1.31437432     0.04419670
C      0.05422351    -0.06063352     0.05723641
C      0.76832694    -0.97332338     1.08086336
C      0.07978491    -1.92000352     0.07068307
O      0.12654180    -3.29643243    -0.00132256
C     -1.18756298    -0.98999200    -0.08022921
C     -1.09483543    -1.01846399    -1.62066722
C      0.37820403    -1.01350628    -1.15970185
H      0.83229652     1.68726908    -0.04695858
H      1.86393943    -0.96767307     1.07742135
H      0.37574186    -0.96193574     2.10368246
H     -0.26689885    -3.65745141     0.80040867
H     -2.06252394    -0.97654581     0.57219472
H     -1.44641743    -1.92789016    -2.11447794
H     -1.44556112    -0.12605224    -2.14517522
H      1.29915597    -1.02584104    -1.74544036
      15
Molecule       8510 -1427.36817874   OC12CC3(O)C1NC23
O      0.19007810     1.30481928     0.08888142
C      0.10944658    -0.06272647     0.08711735
C      0.71061793    -0.98691408     1.15183130
C      0.01826877    -1.94006262     0.14160751
O     -0.14050300    -3.30719724     0.18841658
C     -1.16394525    -0.96032744    -0.12314724
N     -1.00456646    -0.90820713    -1.61431942
C      0.39880216    -1.04588982    -1.10123234
H     -0.28099802     1.61779395    -0.69434800
H      1.80344229    -1.02380523     1.20192202
H      0.27154883    -0.93044626     2.15181623
H      0.73034103    -3.71922091     0.20247063
H     -2.12463562    -0.90808324     0.39053473
H     -1.31640424    -1.78879892    -2.03121809
H      1.28006645    -1.09346504    -1.74333697
      14
Molecule       8511 -1358.18274974   OC12CC3(O)C1OC23
O     -0.03387204     1.32538830     0.07040244
C      0.06539507    -0.04224607     0.06821095
C      0.78532160    -0.97527156     1.07197277
C      0.08808248    -1.94247260     0.08468026
O      0.14485142    -3.31113314     0.02278026
C     -1.15634495    -0.98896705    -0.10764710
O     -1.08798704    -1.02048928    -1.55993266
C      0.30685555    -1.01993825    -1.14857810
H      0.85163611     1.70213718     0.02557691
H      1.87937541    -0.97097834     1.05418458
H      0.41016144    -0.96223438     2.09977330
H     -0.18150990    -3.67439995     0.85320156
H     -2.12971290    -0.97140250     0.38185651
H      1.08844651    -1.04212775    -1.90751850
      20
Molecule       8512 -1942.07968315   CC12CC3(C)CC1C23
C     -0.08089345     1.47486295     0.00580274
C      0.03411541    -0.02017144    -0.00879019
C      0.93856817    -0.87380696    -0.89738029
C      0.07126623    -2.09039103    -0.45897277
C     -0.07843110    -3.30270995    -1.33881439
C      0.40405722    -2.22556180     1.05733411
C     -0.29177654    -0.87916632     1.22667604
C     -1.06823419    -1.05322090    -0.06006704
H      0.83021893     1.94310375     0.39768787
H     -0.25094153     1.87230685    -1.00162119
H     -0.91593326     1.80117893     0.63560122
H      0.78768542    -0.63392034    -1.95565185
H      2.01441489    -0.91604362    -0.68197266
H      0.87877156    -3.82872093    -1.44164793
H     -0.80343357    -4.01167600    -0.92368039
H     -0.41547758    -3.02862311    -2.34476321
H     -0.17113986    -3.03274317     1.52235308
H      1.46137973    -2.32180861     1.33501631
H     -0.63446312    -0.41308941     2.14251396
H     -2.12322918    -0.98054737    -0.28553538
      19
Molecule       8513 -1826.54263971   CC12CC3(C)CC1N23
C     -0.09315698     1.46088390     0.05553223
C      0.09963440    -0.02115972    -0.03889838
C      0.09771927    -0.87740238    -1.29471871
C     -0.23283952    -2.03727409    -0.33000058
C     -1.09190455    -3.19794552    -0.73767312
C      1.03816541    -2.21655424     0.53200915
C      0.68278508    -0.84460970     1.06731719
N     -0.77546993    -0.99056093     0.71263485
H      0.79293426     1.99572484    -0.30543082
H     -0.95196580     1.78414201    -0.54230777
H     -0.27272222     1.76240920     1.09214916
H     -0.75952698    -0.63157217    -1.92957064
H      1.00359075    -0.94710665    -1.90779549
H     -0.56680605    -3.82584686    -1.46733518
H     -1.34586266    -3.81974783     0.12674611
H     -2.02538015    -2.85335435    -1.19404892
H      0.89371237    -2.98705754     1.29507857
H      1.99689409    -2.37124320     0.02455484
H      0.98196071    -0.39841819     2.00990168
      19
Molecule       8514 -1817.48830558   CC12CC3(C)CN1C23
C     -0.10543027     1.49477739    -0.00938443
C     -0.00341132     0.00362332    -0.06232981
C      0.87403919    -0.85456291    -0.97507580
C      0.06730198    -2.07436889    -0.44329850
C     -0.08299203    -3.33784662    -1.24685454
C      0.45957103    -2.06043971     1.04633985
N     -0.25160693    -0.75336659     1.22236977
C     -1.05435227    -1.04171582    -0.00410095
H      0.83092770     1.93897124     0.34734532
H     -0.31959228     1.90959311    -1.00037336
H     -0.90197677     1.79922976     0.67485336
H      0.65148138    -0.64698032    -2.02625499
H      1.96028357    -0.85969747    -0.82184233
H      0.88774199    -3.83001995    -1.38181553
H     -0.75073065    -4.05020611    -0.74983240
H     -0.49100381    -3.13406839    -2.24289250
H     -0.06189065    -2.81878687     1.63840244
H      1.52631261    -2.05784267     1.30469454
H     -2.13664028    -1.02108940    -0.04356889
      18
Molecule       8515 -1750.96665428   CC12CC3(C)OC1C23
C     -0.07570446     1.49498000     0.04170259
C      0.02964947     0.00213505    -0.03292702
C      0.93054198    -0.84506336    -0.93406677
C      0.07910970    -2.05334906    -0.45372143
C      0.00973774    -3.37043573    -1.15965178
O      0.44264569    -2.15320671     0.96322148
C     -0.28009210    -0.93935247     1.14731801
C     -1.08714390    -1.04331650    -0.09982355
H      0.86122848     1.94008557     0.39646929
H     -0.30305782     1.93260163    -0.93726752
H     -0.86948324     1.80249335     0.73172973
H      0.75769694    -0.62157737    -1.99119578
H      2.00429992    -0.89538108    -0.72131880
H      0.99187523    -3.85566600    -1.14479271
H     -0.70850659    -4.03560007    -0.67200392
H     -0.29010598    -3.23285116    -2.20296268
H     -0.52210839    -0.61296231     2.15075480
H     -2.14446766    -0.99276280    -0.32351766
      16
Molecule       8516 -1562.08630411   CC12CC3(O)C(O1)C23
C     -0.04191728     1.53815082     0.08518491
C     -0.10296777     0.05021873    -0.05483085
C      0.41156708    -0.72628231    -1.30284143
C     -0.48007340    -1.85642511    -0.78668532
O     -0.90899132    -2.98759463    -1.44417551
C     -0.39885454    -1.73871422     0.75081537
O      0.50581754    -0.68399234     1.06252191
C     -1.36893976    -0.89877980    -0.01416574
H      1.00194009     1.86924479     0.11117684
H     -0.53651387     2.02520764    -0.76044535
H     -0.52736375     1.86044577     1.01062469
H      0.01703283    -0.30696518    -2.23212588
H      1.49477203    -0.87554917    -1.36696125
H     -0.22313306    -3.66108872    -1.37199257
H     -0.53533572    -2.56063852     1.44184049
H     -2.43750344    -0.74140556     0.03123504
      18
Molecule       8517 -1755.67611285   CC12CC3(O)CC1C23
C     -0.08464888     1.46016017    -0.00560471
C      0.04022577    -0.03398263    -0.01625074
C      0.96255737    -0.87817035    -0.90035319
C      0.09414075    -2.08820316    -0.44971673
O     -0.12543771    -3.18334532    -1.27070249
C      0.41709178    -2.24001693     1.06592721
C     -0.28952095    -0.89400620     1.21934438
C     -1.05568328    -1.07384940    -0.07297756
H      0.82463108     1.93474323     0.38236730
H     -0.26101058     1.85324483    -1.01333611
H     -0.91991665     1.78081275     0.62672919
H      0.79939415    -0.65780693    -1.95977923
H      2.03792198    -0.90456682    -0.68044968
H      0.70868261    -3.65452845    -1.37776492
H     -0.17090026    -3.05009329     1.50663121
H      1.46996110    -2.33123835     1.36132760
H     -0.64477898    -0.43119073     2.13152847
H     -2.10737076    -1.02282665    -0.31400652
      17
Molecule       8518 -1630.65363628   CC12CC3(O)CN1C23
C     -0.10714551     1.47878943    -0.02399432
C     -0.00174499    -0.01208688    -0.07426960
C      0.89474449    -0.86369994    -0.97603568
C      0.08721135    -2.07468390    -0.42771232
O     -0.13056343    -3.22127977    -1.17206469
C      0.46928892    -2.07496911     1.06460101
N     -0.25375422    -0.76814527     1.21476777
C     -1.04813400    -1.06216315    -0.01482588
H      0.83198404     1.92597173     0.32116893
H     -0.33453927     1.89049726    -1.01312642
H     -0.89706823     1.77972139     0.66939889
H      0.66583827    -0.68183027    -2.02976203
H      1.97961454    -0.85247399    -0.81385388
H      0.71817524    -3.55427344    -1.48390897
H     -0.06625645    -2.83589248     1.63814857
H      1.53070255    -2.06440860     1.34251727
H     -2.12902113    -1.06350068    -0.06700586
      18
Molecule       8519 -1753.74087365   CC12CC3C1C3(O)C2
C      0.01752234     1.54857483     0.06687971
C      0.04544436     0.04328605     0.06543122
C     -1.25834745    -0.79532343     0.24478223
C     -0.35554863    -1.88576565     0.80856517
C      0.73739397    -0.88907483     1.15388351
C      0.96738630    -1.83871262     0.01742342
O      1.85823516    -2.89303101     0.02530327
C      0.83127497    -0.74240843    -1.03332900
H      1.02937313     1.96783105     0.04713372
H     -0.51649368     1.92811287    -0.81282735
H     -0.49000878     1.93654630     0.95697005
H     -1.90593832    -0.36755008     1.01723786
H     -1.85087291    -1.00286279    -0.65518751
H     -0.61982936    -2.77698335     1.36431926
H      1.28386843    -0.69691868     2.06560762
H      1.47405075    -3.61814343    -0.47994721
H      0.30888539    -0.95538230    -1.97476520
H      1.80063528    -0.27872438    -1.24044727
      18
Molecule       8520 -1753.66180745   CC12OC3(C)CC1C23
C      0.01039994     1.39808349    -0.08512068
C     -0.01232323    -0.08880236     0.01007882
O      0.91109639    -0.85188961    -0.77310955
C      0.10902908    -2.03012446    -0.43979448
C      0.16669725    -3.11788926    -1.46533552
C      0.42279686    -2.23275285     1.07085232
C     -0.32618024    -0.91784895     1.27199390
C     -1.10427573    -1.10201491    -0.03237171
H      0.96986645     1.79478394     0.26385013
H     -0.14083481     1.72682560    -1.11818949
H     -0.78170002     1.82962359     0.53419133
H      1.19496912    -3.48167314    -1.56849075
H     -0.46815130    -3.95908743    -1.17099553
H     -0.16566626    -2.75106507    -2.44067391
H     -0.13037077    -3.07854583     1.48895595
H      1.48258572    -2.29268591     1.34011447
H     -0.67194023    -0.46608095     2.19343742
H     -2.15685845    -1.07188374    -0.27990373
      16
Molecule       8521 -1567.02292111   OC12CC3(O)CC1C23
O     -0.12243284     1.32219903    -0.08774259
C      0.05194369    -0.04519799    -0.04456452
C      0.99117028    -0.88906435    -0.90466028
C      0.10177069    -2.08722469    -0.44173057
O     -0.11736184    -3.18614609    -1.25589247
C      0.40212832    -2.22573721     1.08115726
C     -0.29733779    -0.87316781     1.20904251
C     -1.04858833    -1.06177205    -0.09798402
H      0.54884197     1.73138140     0.46977750
H      0.83605629    -0.68263758    -1.96706627
H      2.06230443    -0.91991004    -0.66771116
H      0.72760238    -3.62345350    -1.41069523
H     -0.19596594    -3.02844663     1.52228934
H      1.45019756    -2.32064632     1.39153708
H     -0.66778036    -0.38062426     2.09897759
H     -2.09500976    -1.00463427    -0.35560157
      20
Molecule       8522 -1921.17608772   CC1(C)C2C3CC2C13
C     -0.12152692     1.56232828    -0.00547798
C     -0.06084109     0.03572310    -0.00541537
C     -1.42445697    -0.55782553    -0.35535564
C      1.18208533    -0.61830664    -0.67077117
C      2.11958573    -0.27655391     0.54153964
C      2.62711512    -1.72509409     0.65510780
C      1.14158657    -1.86805172     0.27891104
C      0.72086151    -0.63657287     1.15746036
H      0.84145015     2.01728298     0.24205747
H     -0.42609734     1.94033723    -0.98864642
H     -0.85785593     1.92324746     0.72241644
H     -1.75408047    -0.22044551    -1.34520234
H     -1.41295758    -1.65116170    -0.36341199
H     -2.18572749    -0.23759313     0.36588767
H      1.47400548    -0.62385269    -1.72424531
H      2.67445159     0.64987643     0.69077541
H      3.35878444    -2.05150805    -0.09150603
H      2.91864319    -2.06893899     1.65315609
H      0.56613442    -2.78099639     0.12461619
H      0.47819044    -0.66329063     2.22303655
      19
Molecule       8523 -1792.82969349   CC1(C)C2C3CC2N13
C     -0.11907338     1.55553308     0.00723944
C     -0.06292410     0.03401557    -0.05797015
C     -1.45401666    -0.55788021     0.13417372
C      0.87992158    -0.62299670    -1.07997877
C      2.10520927    -0.25625236    -0.18830250
C      2.64711954    -1.68427689    -0.14139532
C      1.12463771    -1.80669717    -0.09513812
N      1.00732980    -0.58658297     0.86681037
H      0.85798284     2.02131777    -0.14011083
H     -0.79449184     1.94602881    -0.76186248
H     -0.50169641     1.87806371     0.98168520
H     -2.13857584    -0.18158365    -0.63392663
H     -1.46028096    -1.64892170     0.08009009
H     -1.85664895    -0.26739859     1.11063864
H      0.83118686    -0.65796632    -2.17529025
H      2.65298269     0.68496677    -0.14830164
H      3.14754522    -2.05476606    -1.03970420
H      3.18132792    -1.96742963     0.76942858
H      0.51413774    -2.69682797     0.05492770
      19
Molecule       8524 -1791.39834439   CC1(C)C2C3CN2C13
C     -0.13487044     1.57962342     0.00271385
C     -0.05076750     0.05684186    -0.00432527
C     -1.39034661    -0.59146136    -0.34430552
C      1.19977283    -0.57470322    -0.65533700
C      2.15157865    -0.22702133     0.53014997
C      2.56415435    -1.69050480     0.60466153
N      1.09297117    -1.84161552     0.24143832
C      0.76259664    -0.60710422     1.12886763
H      0.82227834     2.04995185     0.24588015
H     -0.45277953     1.95390148    -0.97701533
H     -0.87284649     1.92278217     0.73664346
H     -1.73747724    -0.26766172    -1.33238623
H     -1.31023204    -1.68020997    -0.34461564
H     -2.15740787    -0.29907045     0.38217754
H      1.46332400    -0.67430246    -1.71192362
H      2.73795554     0.68319838     0.69035880
H      3.24384475    -2.07779193    -0.16207390
H      2.81578399    -2.10952691     1.58494458
H      0.50881211    -0.74504360     2.18353350
      18
Molecule       8525 -1726.76486908   CC1(C)C2C3OC2C13
C     -0.11859337     1.56546735    -0.00191516
C     -0.06557793     0.03884452    -0.00637531
C     -1.42779108    -0.56151595    -0.34894005
C      1.16690196    -0.60670612    -0.69930261
C      2.09836490    -0.32586952     0.52267273
O      2.58489558    -1.69588889     0.62682699
C      1.17557683    -1.82507032     0.27805933
C      0.70734118    -0.62813083     1.16564487
H      0.85031718     2.01173717     0.24211847
H     -0.42445089     1.94901968    -0.98216354
H     -0.84708709     1.92934144     0.73186944
H     -1.76475278    -0.22806281    -1.33727863
H     -1.40692645    -1.65559303    -0.35649073
H     -2.18704587    -0.24794345     0.37683695
H      1.45505605    -0.61233295    -1.75182078
H      2.79868613     0.48794966     0.70459445
H      0.75952967    -2.82494741     0.16405086
H      0.47356962    -0.65809390     2.23115506
      18
Molecule       8526 -1737.85484393   CC1(O)C2C3CC2C13
C     -0.15340473     1.58006004    -0.04400300
C     -0.03436493     0.06382501    -0.02003414
O     -1.28789397    -0.54897071    -0.27383205
C      1.19510989    -0.60464572    -0.68495291
C      2.11359525    -0.29080709     0.54822154
C      2.57998308    -1.75484562     0.66326721
C      1.09647275    -1.85436029     0.26040607
C      0.69995518    -0.61935715     1.14541406
H      0.79532853     2.06897502     0.19316915
H     -0.46334771     1.92877648    -1.03782299
H     -0.90684089     1.91341429     0.67669690
H     -1.65124119    -0.16531767    -1.07881812
H      1.50345607    -0.60958191    -1.73304763
H      2.68532221     0.62343211     0.71150482
H      3.31684483    -2.09600077    -0.07145620
H      2.84497380    -2.11022389     1.66461049
H      0.48272866    -2.73645772     0.08908536
H      0.43176650    -0.64087484     2.20328555
      17
Molecule       8527 -1609.29823403   CC1(O)C2C3CN2C13
C     -0.16841480     1.64145739     0.00226609
C     -0.02596845     0.13556139    -0.02133057
O     -1.26555651    -0.42111132    -0.37537925
C      1.21476789    -0.50777152    -0.67697827
C      2.14687793    -0.25123148     0.54348864
C      2.48439047    -1.73934543     0.57275477
N      1.01366833    -1.79728992     0.17735666
C      0.73619199    -0.58109604     1.11387352
H      0.77089725     2.12986052     0.27317799
H     -0.48029090     2.00361864    -0.98191690
H     -0.93621408     1.93375767     0.72482361
H     -1.14006197    -1.37983641    -0.38110298
H      1.49598147    -0.59004248    -1.72961437
H      2.77247959     0.62283406     0.74645702
H      3.15762152    -2.13437367    -0.19523573
H      2.69356207    -2.20547184     1.54129504
H      0.45737481    -0.74916943     2.15690017
      16
Molecule       8528 -1542.90773221   CC1(O)C2C3OC2C13
C     -0.15214165     1.58736466    -0.03938959
C     -0.04036672     0.07134290    -0.01930997
O     -1.29119705    -0.54740108    -0.26687364
C      1.17948827    -0.59212425    -0.70852108
C      2.09070839    -0.34460552     0.53393564
O      2.53183908    -1.72954487     0.64190305
C      1.12374156    -1.81163590     0.26661816
C      0.68360918    -0.60634188     1.15708770
H      0.80150133     2.06841198     0.19783345
H     -0.46068568     1.94188691    -1.03116290
H     -0.90047321     1.92383386     0.68485367
H     -1.66176528    -0.16820042    -1.07082492
H      1.48571106    -0.60113832    -1.75513924
H      2.80871906     0.44955404     0.73248277
H      0.66732698    -2.79007664     0.13997007
H      0.42322362    -0.63001725     2.21487096
      18
Molecule       8529 -1737.98662092   CC12CC3C1C(O)C23
C     -0.03206957     1.50331519    -0.08434740
C     -0.00238100    -0.00402211    -0.04942693
C      0.55887364    -0.92171381    -1.15850760
C      0.06914151    -1.89608789    -0.07687237
C      0.53690892    -0.96174410     1.09084262
C     -0.84357197    -1.08393145     1.77036215
O     -1.30917359    -0.11802909     2.67729307
C     -1.18033386    -1.01469106     0.26564017
H      0.98220706     1.90751729    -0.17840827
H     -0.61128635     1.85839037    -0.94423868
H     -0.47660492     1.95038504     0.81194973
H      0.01818062    -0.92673175    -2.11150345
H      1.63978298    -0.87673718    -1.33225503
H      0.09526836    -2.98581610    -0.06133038
H      1.53517286    -0.93766451     1.53289691
H     -1.04125058    -2.05127731     2.24381345
H     -1.15726494     0.75518532     2.30463670
H     -2.14888743    -1.05125576    -0.23744131
      17
Molecule       8530 -1607.48975174   CC12CN3C1C(O)C23
C      0.00739480     1.54184304    -0.05937890
C      0.01912296     0.03594204    -0.05330162
C      0.52598477    -0.94941091    -1.10576509
N      0.03449187    -1.92849746    -0.04477948
C      0.52967330    -0.95093168     1.05513874
C     -0.81655094    -1.04281886     1.76444732
O     -1.12565590     0.04616118     2.59841001
C     -1.14444302    -0.96794107     0.26424397
H      1.02462287     1.93899690    -0.15201962
H     -0.57538225     1.92364556    -0.90556291
H     -0.42983856     1.92552370     0.86542024
H     -0.02061418    -1.02400658    -2.05288650
H      1.60593484    -1.00815433    -1.28393806
H      1.53988132    -1.03885170     1.45968259
H     -1.02685233    -2.01239519     2.23513774
H     -2.03404498    -0.05204741     2.90015609
H     -2.09523710    -1.07789978    -0.26300492
      16
Molecule       8531 -1546.87672960   CC12OC3C1C(O)C23
C      0.04294805     1.46508412    -0.13062509
C      0.00660921    -0.02364697    -0.02863557
O      0.57237466    -0.83167541    -1.11420364
C      0.08889239    -1.80587115    -0.14753747
C      0.52387659    -0.98625774     1.10243300
C     -0.86940737    -1.10000488     1.72899970
O     -1.20907720    -0.00577934     2.55362036
C     -1.19487695    -1.00759542     0.22227996
H      1.07583515     1.81756318    -0.21308543
H     -0.50788721     1.80290859    -1.01413556
H     -0.41101978     1.89946938     0.76313618
H      0.21408007    -2.86567242    -0.36247426
H      1.50450322    -0.97505975     1.57703396
H     -1.10246549    -2.05813461     2.21284878
H     -2.13816980    -0.08320218     2.79189320
H     -2.15108393    -1.02231290    -0.30185811
      20
Molecule       8532 -1924.43411688   CC1C2C3CC2(C)C13
C     -0.15418708     1.59693318    -0.01906096
C     -0.03037690     0.08040035    -0.00005987
C      1.18721221    -0.59669591    -0.67064282
C      2.13348504    -0.30013285     0.54390080
C      2.58584528    -1.76719660     0.64634906
C      1.09191262    -1.85979491     0.26791973
C      0.25956006    -3.09400734     0.04750055
C      0.72486937    -0.61155247     1.15816380
H      0.79510723     2.08452352     0.22489993
H     -0.46778905     1.95402347    -1.00658823
H     -0.90079964     1.94013200     0.70609662
H     -0.99327496    -0.38513885    -0.24726754
H      1.47980915    -0.60547821    -1.72369010
H      2.72135617     0.60427817     0.69986320
H      3.30587008    -2.11628746    -0.10263445
H      2.86482789    -2.13043385     1.64209094
H      0.23350971    -3.71648517     0.94911746
H     -0.77380648    -2.84060994    -0.21356018
H      0.66957082    -3.70432591    -0.76519280
H      0.48191199    -0.63756010     2.22347883
      19
Molecule       8533 -1796.70456446   CC1C2C3CC2(C)N13
C     -0.14819412     1.58187155     0.04077298
C     -0.02676664     0.07404289    -0.06399902
C      0.89172682    -0.58457595    -1.09317399
C      2.12013694    -0.28332508    -0.18605985
C      2.60466083    -1.73158326    -0.16257994
C      1.07289804    -1.80544971    -0.12557058
C      0.19670314    -3.01051234     0.05170796
N      1.00645753    -0.58636620     0.85579441
H      0.81436281     2.08448033    -0.09122506
H     -0.83427718     1.96493037    -0.72264565
H     -0.54512502     1.86435745     1.02147617
H     -1.01339194    -0.39154136     0.05373778
H      0.84864171    -0.59720331    -2.18916616
H      2.70225767     0.63601197    -0.12501044
H      3.09597286    -2.10569649    -1.06511113
H      3.12397761    -2.05290856     0.74527629
H      0.44257548    -3.52524908     0.98611062
H     -0.86349020    -2.74013812     0.08160147
H      0.34313501    -3.71437358    -0.77468425
      18
Molecule       8534 -1739.43114772   CC1C2C3CC2(O)C13
C     -0.16741201     1.58559683    -0.01675140
C     -0.02791144     0.07111237    -0.01076192
C      1.19905056    -0.58944840    -0.68360659
C      2.13702844    -0.31449299     0.54074204
C      2.59608315    -1.78509709     0.64439947
C      1.10465074    -1.84869692     0.26362705
O      0.27873186    -2.94797045     0.12327218
C      0.72320249    -0.62572018     1.15002257
H      0.77347147     2.08330619     0.23998611
H     -0.47663621     1.94775802    -1.00379053
H     -0.92478493     1.91327922     0.70432923
H     -0.97907659    -0.41019835    -0.26523313
H      1.50244362    -0.58942074    -1.73338103
H      2.72649941     0.58287230     0.70813518
H      3.31863987    -2.12717529    -0.10515030
H      2.86591857    -2.14927331     1.64102181
H      0.60139084    -3.47983396    -0.61227568
H      0.48105890    -0.66446414     2.21392581
      18
Molecule       8535 -1732.72181647   CC1C2C3OC2(C)C13
C     -0.11460441     1.63201773    -0.00504677
C     -0.04604833     0.11147179    -0.00167729
C      1.14262262    -0.58742596    -0.70454375
C      2.08821487    -0.38132496     0.51890656
O      2.49021069    -1.77762279     0.60539292
C      1.06729173    -1.82509699     0.25498476
C      0.40786306    -3.15487205     0.08098583
C      0.68387466    -0.60397360     1.16054823
H      0.85455555     2.08084577     0.23727223
H     -0.42013060     2.01086360    -0.98658444
H     -0.84204148     1.99564108     0.72905157
H     -1.02372806    -0.32098733    -0.24598961
H      1.43000011    -0.59793047    -1.75710090
H      2.83871689     0.38383018     0.71029329
H      0.46994392    -3.73757117     1.00522547
H     -0.64793387    -3.02673111    -0.17781454
H      0.89426276    -3.72242900    -0.71833030
H      0.45029721    -0.63327228     2.22598523
      19
Molecule       8536 -1794.63754827   CC1C2N3CC2(C)C13
C     -0.10068285     1.59711058    -0.01877672
C     -0.04412371     0.07740154    -0.01252821
C      1.17352383    -0.63003341    -0.62955089
N      2.07402207    -0.25614885     0.57952380
C      2.50356757    -1.71268810     0.69078861
C      1.04386247    -1.89770849     0.28015365
C      0.24915800    -3.15729436     0.04926254
C      0.67731395    -0.64124228     1.13939616
H      0.86873995     2.01996787     0.25588471
H     -0.37335316     1.97454998    -1.01048290
H     -0.85065463     1.96378489     0.69071737
H     -1.00643388    -0.37039173    -0.28530153
H      1.57419967    -0.58005589    -1.64543096
H      3.28316908    -1.99390445    -0.02672059
H      2.79721512    -2.00487217     1.70571696
H      0.21724028    -3.77202476     0.95571409
H     -0.78331622    -2.93305968    -0.23967193
H      0.69614145    -3.76189645    -0.74775006
H      0.49103282    -0.60453325     2.21596656
      17
Molecule       8537 -1611.08851855   CC1C2N3CC2(O)C13
C     -0.11897181     1.57898850    -0.01395921
C     -0.04044328     0.06076927    -0.02068490
C      1.18571893    -0.62802433    -0.64428547
N      2.07713868    -0.28106172     0.57311146
C      2.52447861    -1.73452533     0.68805865
C      1.06306155    -1.89224346     0.27728043
O      0.26988097    -3.01625347     0.13367796
C      0.67788430    -0.66162694     1.13305620
H      0.84010107     2.01834983     0.27159620
H     -0.39023439     1.95989157    -1.00469760
H     -0.88100956     1.92724487     0.69184828
H     -0.99158830    -0.40355789    -0.29918046
H      1.59441304    -0.56530177    -1.65566353
H      3.30452314    -2.00638857    -0.03146864
H      2.81140250    -2.02420138     1.70406757
H      0.63116879    -3.56090629    -0.57456002
H      0.49490858    -0.63405376     2.20912357
      19
Molecule       8538 -1789.19829619   CN1C2C3CC2(C)C13
C     -0.70575043     1.42583016    -0.41746502
N     -0.46327577     0.02322921    -0.10379025
C     -1.22152600    -0.60065587     1.02145983
C     -0.11216516    -1.67742305     1.21160334
C     -0.05170034    -1.47561810     2.73059954
C     -0.31172110    -0.04541471     2.20150555
C     -0.45285913     1.17603799     3.07487481
C      0.57859569    -0.31390032     0.91167246
H      0.09374128     1.78418725    -1.07528916
H     -1.64734807     1.50640063    -0.97176068
H     -0.76275685     2.10474661     0.44587801
H     -2.30449459    -0.74459162     1.00904473
H     -0.00518572    -2.57910979     0.61067724
H     -0.85470180    -1.92967425     3.32078812
H      0.91638978    -1.64760780     3.21280059
H      0.45584123     1.32322578     3.67064651
H     -0.63350145     2.09376653     2.51162080
H     -1.28481284     1.04596320     3.77720864
H      1.64341551    -0.11569408     0.76823671
      18
Molecule       8539 -1661.64381892   CN1C2C3NC2(C)C13
C     -0.64628046     1.43008098    -0.42698213
N     -0.42830795     0.02126272    -0.12106455
C     -1.23552523    -0.58680612     0.97601117
C     -0.12777840    -1.64887531     1.24579165
N     -0.03004891    -1.42748110     2.71806268
C     -0.33387486    -0.05553363     2.17862964
C     -0.46840874     1.10840114     3.11966066
C      0.58889991    -0.31424873     0.91753891
H      0.18182910     1.79166871    -1.04598511
H     -1.56479801     1.52781247    -1.01556103
H     -0.73150155     2.09453217     0.44665449
H     -2.31989813    -0.71828167     0.92706786
H      0.01036086    -2.61185698     0.75647899
H     -0.85794890    -1.80856689     3.18569056
H      0.43028120     1.18778586     3.74022027
H     -0.61069334     2.05420142     2.59301485
H     -1.32490572     0.96319978     3.78864183
H      1.65825947    -0.12979472     0.80613432
      17
Molecule       8540 -1597.02728637   CN1C2C3OC2(C)C13
C     -0.63453924     1.42882573    -0.43416834
N     -0.41114582     0.01919631    -0.13350774
C     -1.22868762    -0.58150558     0.95912505
C     -0.11886394    -1.62229440     1.26713344
O     -0.10923594    -1.39755167     2.69796301
C     -0.32975586    -0.05481505     2.15809476
C     -0.46706491     1.05043763     3.15823651
C      0.61161735    -0.30187688     0.90280167
H      0.18492792     1.79374346    -1.06219775
H     -1.56120618     1.52836019    -1.00905477
H     -0.70800014     2.08826525     0.44542925
H     -2.31034971    -0.71746631     0.90751697
H      0.02205139    -2.62818659     0.87752356
H      0.43857299     1.11462381     3.77005710
H     -0.62774112     2.01482578     2.67171904
H     -1.31351753     0.84932279     3.82283522
H      1.67978894    -0.11118599     0.78537978
      16
Molecule       8541 -1553.47436416   OC1C2C3CC2(O)C13
O      0.24376941     1.41196648    -0.19132794
C      0.10501333     0.02162920    -0.05646410
C      0.07269984    -0.62868901     1.34376857
C     -1.45050435    -0.30513235     1.54515470
C     -1.81198609    -1.76550568     1.89017057
C     -0.74480422    -1.85763986     0.78151542
O     -0.24650411    -2.96860341     0.13017578
C     -1.29860364    -0.62195670     0.01070068
H     -0.35576438     1.83962270     0.42956585
H      0.79759091    -0.42483097    -0.77387087
H      0.83306585    -0.65592996     2.12688646
H     -1.86534478     0.60102139     1.98124932
H     -1.52853788    -2.11812590     2.88794800
H     -2.82165498    -2.09889305     1.63032396
H      0.22977261    -3.51045995     0.76866854
H     -2.10389890    -0.63829380    -0.72508720
      15
Molecule       8542 -1425.78559986   OC1C2N3CC2(O)C13
O      0.18676850     1.41699177    -0.11315749
C      0.12478908     0.02285640    -0.06424759
C      0.05656833    -0.67364826     1.30496731
N     -1.43131431    -0.26397246     1.46958169
C     -1.80731378    -1.70295775     1.80695476
C     -0.73317255    -1.90340091     0.73644065
O     -0.26052953    -3.04632872     0.12133208
C     -1.25255784    -0.66222659    -0.02603869
H     -0.45792410     1.74687940     0.52572384
H      0.84632166    -0.37449229    -0.78006266
H      0.73223860    -0.63460330     2.16176051
H     -1.57694096    -1.98106692     2.84095428
H     -2.84236364    -1.95503904     1.55565096
H      0.16974559    -3.60014459     0.78236162
H     -2.09925261    -0.60606015    -0.71192118
      20
Molecule       8543 -1945.13188920   CC12CC3CC(C1)C23
C      0.06189891     1.53645264     0.01901240
C     -0.01953777     0.02705470     0.00130622
C      0.45580271    -0.71618727    -1.27876479
C     -0.69576652    -1.74163885    -1.13468303
C     -0.43291695    -2.80499286    -0.03975047
C     -0.76124498    -1.76388004     1.05887319
C      0.37905674    -0.74225142     1.29213039
C     -1.35477247    -0.81650590    -0.04710629
H      1.10655731     1.87190133     0.05340650
H     -0.39511985     1.97356274    -0.87627116
H     -0.44766465     1.95564542     0.89427552
H      0.30690223    -0.08626678    -2.16241986
H      1.48273886    -1.09902765    -1.29567739
H     -1.19067219    -2.07034244    -2.04923384
H     -1.19710567    -3.58809118    -0.07050071
H      0.55342428    -3.28217127    -0.01514697
H     -1.30961819    -2.11074484     1.93543034
H      1.40338752    -1.12597486     1.36251119
H      0.17732855    -0.13027320     2.17791033
H     -2.36389592    -0.40971246    -0.07310210
      19
Molecule       8544 -1823.24570496   CC12CC3CC(C1)N23
C      0.01696848     1.51255877     0.02354465
C      0.01943843     0.00393103     0.00975940
C      0.47525920    -0.72382363    -1.27730230
C     -0.71848677    -1.67646765    -1.08450561
C     -0.50004528    -2.77578484    -0.02794854
C     -0.76734493    -1.69612124     1.03760158
C      0.41585300    -0.74772156     1.30274012
N     -1.33214836    -0.74466500    -0.02829733
H      1.04363745     1.89872100     0.04980910
H     -0.47422880     1.91142846    -0.86992485
H     -0.51350034     1.89532999     0.90146605
H      0.34716328    -0.08845797    -2.15849652
H      1.48124790    -1.15446844    -1.29912029
H     -1.31480565    -1.92673306    -1.96448455
H     -1.30108075    -3.51926360    -0.05326735
H      0.46337720    -3.29512780    -0.01057985
H     -1.40342204    -1.96237847     1.88442219
H      1.41995520    -1.17912484     1.36286869
H      0.24705422    -0.12873354     2.18871979
      18
Molecule       8545 -1760.29834760   CC12CC3CC(O1)C23
C      0.07163096     1.52864649     0.08649577
C     -0.06212027     0.03695634    -0.04351445
C      0.47189042    -0.70702288    -1.29718000
C     -0.64603228    -1.77092251    -1.13138391
C     -0.36769557    -2.74650852     0.04395864
C     -0.72431679    -1.61721822     1.03807000
O      0.34914772    -0.65942360     1.16595848
C     -1.37501896    -0.80635631    -0.11615117
H      1.12492728     1.80358857     0.21524129
H     -0.30589070     2.03351536    -0.80831320
H     -0.48200140     1.89312859     0.95692461
H      0.30917933    -0.10769542    -2.19946913
H      1.51348236    -1.03932164    -1.26463715
H     -1.10354831    -2.17361298    -2.03445695
H     -1.12440000    -3.53783480     0.07865604
H      0.62814891    -3.19042854     0.13065724
H     -1.16951313    -1.86348956     2.00433169
H     -2.39350079    -0.43022610    -0.17100882
      19
Molecule       8546 -1814.89292642   CC12CC3CN(C1)C23
C     -0.01648392     1.55961854    -0.02237825
C     -0.04562024     0.04943751     0.00858489
C      0.36420835    -0.73107846    -1.27573768
C     -0.72485798    -1.80073603    -0.99899258
C     -0.34833035    -2.73976820     0.16223259
N     -0.68312695    -1.70250336     1.19733738
C      0.42373730    -0.69049349     1.28319295
C     -1.32204383    -0.86034400     0.09602334
H      1.01531708     1.92914445    -0.07738694
H     -0.55313699     1.95412135    -0.89252240
H     -0.47311520     1.98707407     0.87741364
H      0.11476299    -0.14783022    -2.16826258
H      1.40327441    -1.06862018    -1.35908331
H     -1.27048996    -2.20809476    -1.85097549
H     -1.03680464    -3.58573477     0.26135772
H      0.67929919    -3.11981335     0.20560243
H      1.43590721    -1.11258614     1.29173121
H      0.29328439    -0.08379490     2.18683189
H     -2.35703099    -0.53336382     0.19862984
      18
Molecule       8547 -1757.83411791   CC12CC3OC(C1)C23
C      0.07330475     1.54442879     0.01885153
C     -0.01854878     0.03695826     0.00144927
C      0.44487286    -0.72213964    -1.27824449
C     -0.68691371    -1.75282010    -1.06916151
O     -0.35797167    -2.70731024    -0.03495274
C     -0.74366097    -1.77322541     0.99828077
C      0.37439587    -0.74748243     1.28941375
C     -1.36571744    -0.80264085    -0.04381459
H      1.12004292     1.87156440     0.05083113
H     -0.38241577     1.98396342    -0.87575847
H     -0.43106848     1.96647795     0.89559616
H      0.25022616    -0.11732263    -2.17153243
H      1.46783893    -1.10758466    -1.31592375
H     -1.15203425    -2.23015136    -1.93381961
H     -1.25524895    -2.26726555     1.82654276
H      1.39396386    -1.13414949     1.37553511
H      0.13071944    -0.16029617     2.18243583
H     -2.38198675    -0.41733346    -0.06790645
      17
Molecule       8548 -1628.64309594   CC12CN3CC(O1)C23
C      0.04215818     1.55592364     0.12132527
C     -0.07995713     0.06748568    -0.04156863
C      0.31980904    -0.65789384    -1.34514115
N     -0.75939231    -1.69522329    -1.15984222
C     -0.33212663    -2.67447906    -0.09357573
C     -0.61790705    -1.65180528     1.01879011
O      0.43578002    -0.66545689     1.10777787
C     -1.35588130    -0.81868876    -0.05209103
H      1.09826369     1.84214494     0.18174261
H     -0.40565685     2.07789990    -0.72996267
H     -0.45088153     1.88860492     1.03929337
H      0.10069594    -0.06666096    -2.24110748
H      1.34088735    -1.04619625    -1.40300901
H     -1.03251422    -3.51668724    -0.07919916
H      0.69200886    -3.04907326    -0.17954281
H     -0.97928951    -1.96424381     2.00119008
H     -2.39958637    -0.51199765    -0.08904170
      18
Molecule       8549 -1759.86787610   OC12CC3CC(C1)C23
O      0.03476206     1.40945664     0.01561368
C      0.02186696     0.01064458     0.00175669
C      0.48481240    -0.71814823    -1.28610039
C     -0.69026338    -1.72058696    -1.13566825
C     -0.44847924    -2.78832026    -0.03991318
C     -0.75884041    -1.74174939     1.05898181
C      0.40391993    -0.74309062     1.30178799
C     -1.32987959    -0.78056981    -0.04809271
H      0.95322580     1.70182574     0.04262132
H      0.31996561    -0.05967537    -2.14435248
H      1.50446148    -1.11791190    -1.32508291
H     -1.19283537    -2.03632661    -2.04983163
H     -1.22799473    -3.55576837    -0.07168725
H      0.52798176    -3.28505883    -0.01420156
H     -1.31736320    -2.07474307     1.93369943
H      1.41938472    -1.14412245     1.39678291
H      0.18537646    -0.10104763     2.16048014
H     -2.31924706    -0.33199732    -0.07469620
      17
Molecule       8550 -1629.03591687   OC12CC3CN(C1)C23
O     -0.05322138     1.43140764    -0.01511899
C     -0.01199679     0.03621448     0.01597457
C      0.38568661    -0.72597519    -1.27758369
C     -0.72459463    -1.77735595    -1.00006560
C     -0.35611590    -2.72292055     0.15808060
N     -0.67809031    -1.68506206     1.19654518
C      0.44415503    -0.68824997     1.30174266
C     -1.30634793    -0.82940939     0.09832433
H      0.83333370     1.75882095    -0.20488322
H      0.12202661    -0.11157075    -2.14373270
H      1.41727024    -1.07992757    -1.38088403
H     -1.27670565    -2.17196715    -1.85347592
H     -1.05451471    -3.56024941     0.25728100
H      0.66706310    -3.11496524     0.19734145
H      1.45000602    -1.12323481     1.33578829
H      0.29202529    -0.05769134     2.18383178
H     -2.32713715    -0.46615266     0.20388005
      16
Molecule       8551 -1572.19736419   OC12CC3OC(C1)C23
O      0.05679712     1.41600493     0.01582456
C      0.02853317     0.02086005     0.00199439
C      0.47570130    -0.72847813    -1.28532662
C     -0.68750191    -1.72782418    -1.06978685
O     -0.38354513    -2.68978929    -0.03519302
C     -0.74709624    -1.74712266     0.99799044
C      0.40120964    -0.75261993     1.29877132
C     -1.33911132    -0.75875561    -0.04468442
H      0.97785431     1.69956868     0.04148815
H      0.27231110    -0.09411637    -2.15439349
H      1.48781594    -1.13901264    -1.34198471
H     -1.16618804    -2.19007573    -1.93443307
H     -1.27457587    -2.22519765     1.82481219
H      1.40859403    -1.16467868     1.40605960
H      0.14775502    -0.13437328     2.16628242
H     -2.33409069    -0.32438145    -0.06931633
      20
Molecule       8552 -1940.86105976   CC12CC3CC1(C)C23
C     -0.07673302     1.47610155     0.02651030
C      0.02897101    -0.02016175    -0.01609561
C      0.01465627    -0.88291797    -1.28122416
C     -0.24688134    -2.08663066    -0.34060641
C      1.06999286    -2.21112701     0.46712905
C      0.69970335    -0.86457420     1.09541415
C      1.31379354    -0.27462622     2.33099298
C     -0.76465217    -1.06293343     0.74949010
H      0.83067980     1.95261796    -0.36462879
H     -0.91974939     1.82456933    -0.58148157
H     -0.23180563     1.84937756     1.04342058
H     -0.85858103    -0.64707094    -1.89829815
H      0.91073581    -0.91984963    -1.91426086
H     -0.77284042    -2.97075093    -0.69478964
H      1.01964734    -3.01096442     1.21322969
H      2.00595241    -2.29812616    -0.09986403
H      2.34897475     0.04111931     2.15166602
H      0.76089956     0.59927829     2.68889067
H      1.32969790    -1.00744831     3.14615031
H     -1.66388224    -0.99203721     1.34598224
      19
Molecule       8553 -1825.06046235   CC12CC3CC1(C)N23
C     -0.08846082     1.47630347     0.02234237
C      0.11132488    -0.00819259    -0.02922336
C      0.00777842    -0.87368412    -1.27811763
C     -0.24664842    -2.01473386    -0.28161965
C      1.07173670    -2.20475701     0.48355233
C      0.76487503    -0.82608520     1.05326154
C      1.30793492    -0.27141395     2.33534622
N     -0.71752134    -0.97611500     0.78736659
H      0.77017911     2.00044926    -0.41367346
H     -0.98117314     1.76261545    -0.54388038
H     -0.21755610     1.83310886     1.04719923
H     -0.89438003    -0.61925920    -1.84256535
H      0.86151022    -0.95271867    -1.96078365
H     -0.89213182    -2.85570942    -0.52720803
H      0.98179444    -2.96649112     1.26386314
H      1.99248879    -2.36749311    -0.08818391
H      2.36236769     0.00746418     2.22355536
H      0.75654621     0.61445814     2.66017264
H      1.23936955    -1.01688149     3.13478190
      18
Molecule       8554 -1753.95924694   CC12CC3CC1(O)C23
C     -0.06421987     1.46273057     0.04858782
C      0.03195299    -0.03238622     0.00426909
C      0.89009913    -0.89005694    -0.92724499
C      0.03427498    -2.09017695    -0.44026704
C      0.42625533    -2.24463518     1.05934153
C     -0.25801506    -0.89466660     1.24165805
O     -0.57191914    -0.25613731     2.42465721
C     -1.09213780    -1.06423820    -0.01451814
H      0.89343768     1.90966350     0.34112466
H     -0.33846415     1.87289313    -0.92983930
H     -0.81167383     1.78352665     0.77934945
H      0.69390917    -0.64541084    -1.97604974
H      1.97335326    -0.93838554    -0.75820358
H     -0.11378570    -2.97019027    -1.06151563
H     -0.14187057    -3.04699191     1.54278123
H      1.49093594    -2.34466363     1.30211070
H     -1.21151468    -0.79796596     2.89942991
H     -2.15024019    -0.97835822    -0.21678547
      18
Molecule       8555 -1750.11324141   CC12CC3OC1(C)C23
C     -0.10532264     1.50333030    -0.05255304
C      0.01274635     0.00909765    -0.02525118
C      0.91628221    -0.86950352    -0.89837276
C      0.08348978    -2.05129773    -0.34874100
O      0.44898640    -2.09612339     1.05859361
C     -0.29336612    -0.87822743     1.20774342
C     -0.62262992    -0.41549411     2.58589426
C     -1.09345324    -1.05611631    -0.04395672
H      0.82164683     1.98060298     0.28673687
H     -0.31419033     1.86681702    -1.06543670
H     -0.91464422     1.85814345     0.59436162
H      0.72672197    -0.69310544    -1.96144685
H      1.99290867    -0.89816072    -0.69829543
H      0.04139840    -3.03059938    -0.82065493
H      0.29223122    -0.20360153     3.15007589
H     -1.22313670     0.49773866     2.55617853
H     -1.18780822    -1.18076683     3.12693797
H     -2.15018588    -1.02458618    -0.27441162
      19
Molecule       8556 -1808.06374087   CC12CN3CC1(C)C23
C     -0.03940963     1.48373444     0.04059398
C      0.06076849    -0.01113693    -0.02659528
C      0.02463217    -0.89627591    -1.26368865
N     -0.28278283    -2.08861799    -0.38218105
C      1.01486455    -2.21720065     0.38776298
C      0.72087373    -0.89113287     1.07360406
C      1.33401948    -0.34692714     2.32941596
C     -0.72691793    -1.07351550     0.69633599
H      0.87475140     1.96198579    -0.33093924
H     -0.87441732     1.84624064    -0.56990533
H     -0.20388850     1.83859526     1.06270863
H     -0.83949415    -0.68142969    -1.90042692
H      0.92019202    -1.00778240    -1.88781062
H      0.94647053    -3.06380633     1.07834437
H      1.90913302    -2.32726130    -0.23844592
H      2.37157644    -0.03326806     2.16343822
H      0.78583505     0.51969620     2.71171035
H      1.33987572    -1.10538775     3.12065321
H     -1.66136593    -1.09361593     1.24091697
      17
Molecule       8557 -1620.67498071   CC12CN3CC1(O)C23
C     -0.04927995     1.46996035     0.08181810
C      0.05495457    -0.02311553     0.01356339
C      0.88385914    -0.90221977    -0.90535113
N      0.03381303    -2.09136217    -0.48972990
C      0.43945947    -2.25295546     0.96539600
C     -0.23235685    -0.91983481     1.23825273
O     -0.55944078    -0.31845114     2.43468459
C     -1.03406573    -1.07451770    -0.02992964
H      0.90347137     1.91477043     0.39157972
H     -0.31773765     1.89545891    -0.89132194
H     -0.80467848     1.77355749     0.81193101
H      0.71528364    -0.68847796    -1.96524862
H      1.95848964    -1.02317847    -0.72183496
H     -0.10197711    -3.10014817     1.39913189
H      1.51545638    -2.37593810     1.13399993
H     -1.20846158    -0.86926559     2.88631011
H     -2.08236775    -1.08582552    -0.29404012
      16
Molecule       8558 -1562.03422083   CC12OC3CC1(O)C23
C      0.02724791     1.42393531    -0.01396958
C      0.00515705    -0.06436834     0.01606449
O      0.89730234    -0.81690029    -0.81455840
C      0.10224631    -1.98681474    -0.46131131
C      0.45610987    -2.24804241     1.02644936
C     -0.28842946    -0.93212426     1.26693040
O     -0.75826048    -0.40898656     2.45229872
C     -1.09904224    -1.07967115    -0.01235476
H      1.02654182     1.79930530     0.23451594
H     -0.24401565     1.80906705    -1.00156637
H     -0.68115784     1.81743852     0.72088348
H      0.10640982    -2.76742229    -1.21796246
H     -0.10126604    -3.09498902     1.43489746
H      1.52130439    -2.32400930     1.26855880
H     -0.03773508     0.06332723     2.88505478
H     -2.15707681    -1.04615716    -0.23226000
      16
Molecule       8559 -1565.49493555   OC12CC3CC1(O)C23
O     -0.08466845     1.31610263     0.12979950
C      0.04798334    -0.06046358     0.01430964
C      0.90839822    -0.88255140    -0.93240161
C      0.02288013    -2.07402858    -0.45309567
C      0.38212564    -2.27179771     1.05451706
C     -0.27960567    -0.92437433     1.24882982
O     -0.58452959    -0.33071415     2.45239470
C     -1.10081430    -1.04180213    -0.02635411
H      0.75003608     1.66863182     0.46279876
H      0.71268132    -0.62742023    -1.97819158
H      1.98913124    -0.95160298    -0.75674574
H     -0.13989633    -2.93278888    -1.09776834
H     -0.20093950    -3.08027280     1.50490941
H      1.44144715    -2.38565070     1.31453089
H     -0.67558006     0.61676299     2.27938751
H     -2.14759849    -0.93456971    -0.26913816
      15
Molecule       8560 -1431.92515250   OC12CN3CC1(O)C23
O     -0.06367084     1.32160603     0.16602068
C      0.07562097    -0.05000432     0.02849507
C      0.90404076    -0.89647621    -0.91285079
N      0.01871217    -2.06533810    -0.50630304
C      0.39213873    -2.27772283     0.95866117
C     -0.26059168    -0.95127795     1.24365911
O     -0.57913121    -0.40276727     2.46262337
C     -1.04750871    -1.04666354    -0.04335081
H      0.75798480     1.67252591     0.53213928
H      0.73697992    -0.66417545    -1.96833615
H      1.97368174    -1.04659620    -0.72478857
H     -0.16114776    -3.13532265     1.35020280
H      1.46449346    -2.40850616     1.14453446
H     -0.66652753     0.55179336     2.33025998
H     -2.08159832    -1.02397853    -0.35594647
      17
Molecule       8561 -1676.11355976   N=C1CC2CC(C2)O1
N     -0.04111143     1.19903753    -0.51689206
C     -0.00792370     0.03605200    -0.02088950
C     -1.28617699    -0.76018273     0.21782235
C     -0.98912042    -2.13339464     0.82353453
C      0.02355064    -1.94687517     1.99190639
C      1.09736951    -1.88768724     0.88101815
C      0.17636052    -2.78332155     0.02064412
O      1.17267245    -0.56488495     0.32556361
H      0.90670119     1.57214828    -0.60172451
H     -1.93551095    -0.16966933     0.87261073
H     -1.81051656    -0.85349734    -0.73897012
H     -1.89828027    -2.71141344     0.99832160
H     -0.07671039    -1.07179222     2.63928118
H      0.12731672    -2.84966480     2.59840498
H      2.12796276    -2.17819680     1.08417750
H      0.30827832    -3.84022137     0.26394961
H      0.21027651    -2.64268451    -1.06286287
      16
Molecule       8562 -1541.74809471   N=C1CN2CC(C2)O1
N     -0.02680368     1.20210551    -0.50464887
C      0.00201087     0.03643909    -0.01968840
C     -1.28444563    -0.76675627     0.20738985
N     -1.06220319    -2.10258850     0.77869751
C     -0.08079113    -1.93582036     1.91771536
C      1.04570285    -1.90966695     0.87158306
C      0.07609973    -2.72839800     0.00347345
O      1.17275020    -0.58367891     0.33297881
H      0.91915672     1.58149947    -0.58419497
H     -1.93949462    -0.19350112     0.87030784
H     -1.80671865    -0.86402131    -0.74913664
H     -0.21999440    -1.04689275     2.53853709
H     -0.07468035    -2.83321258     2.54176235
H      2.05922570    -2.24792035     1.09470255
H      0.11726771    -3.80290497     0.19975063
H      0.07607098    -2.54253801    -1.07376623
      15
Molecule       8563 -1491.18714676   N=C1OC2CC(C2)O1
N     -0.07099769     1.22160690     0.43482722
C     -0.00793463     0.04636423    -0.01486642
O      1.16507700    -0.60403778    -0.28391078
C      1.06141440    -1.94377716    -0.79343315
C      0.01314756    -1.96165102    -1.93227417
C     -1.00811082    -1.97268824    -0.76781368
C      0.04871211    -2.72807661     0.07573324
O     -1.15152223    -0.64129711    -0.25710253
H      0.86916357     1.59067316     0.55903941
H      2.08224375    -2.29162070    -0.94428010
H     -0.00744293    -1.11521315    -2.62081556
H      0.01919461    -2.90651896    -2.47880689
H     -2.01902659    -2.35576083    -0.89612210
H      0.06050176    -3.79669842    -0.14656933
H      0.05940220    -2.55573782     1.15330252
      16
Molecule       8564 -1613.68954530   O=C1CC2CC(C1)O2
O     -0.00293233     0.01351718    -0.34115941
C     -0.01418039     1.17766317    -0.02565748
C     -1.32207602     1.94737531     0.21145074
C     -1.04110810     3.25643235     0.94820666
C     -0.01148500     3.06615896     2.08155678
C      0.98264903     3.28318643     0.92164007
C      1.27868516     1.98175870     0.17730635
O     -0.04873433     3.99224561     0.17663841
H     -1.77006531     2.16719220    -0.76511318
H     -2.01780047     1.29478401     0.74948454
H     -1.93987342     3.84772856     1.13903239
H     -0.01325962     3.89918870     2.78526247
H      0.00813957     2.11351382     2.61714193
H      1.87017075     3.89809681     1.08901723
H      2.00530168     1.34797134     0.69666174
H      1.69491640     2.21300744    -0.81060398
      18
Molecule       8565 -1800.17594684   O=C1CC2CC(C2)C1
O      0.00992296     0.13036957     0.69994740
C     -0.01262679     1.19980535     0.14032175
C     -1.33444414     1.89577278    -0.21478339
C     -1.12124322     3.23850120    -0.91822667
C     -0.06916708     3.07997695    -2.05277194
C      1.00942651     3.26784896    -0.94799732
C     -0.05629582     4.07381858    -0.15185008
C      1.27908868     1.93177139    -0.25130109
H     -1.91251488     1.20187723    -0.83784572
H     -1.90223658     2.01451709     0.71654079
H     -2.07243224     3.71737398    -1.16214910
H     -0.06430244     2.14619589    -2.62513375
H     -0.09048725     3.92463610    -2.74599678
H      1.93988278     3.77263965    -1.21821090
H     -0.07493890     5.12521347    -0.44964979
H     -0.04015264     4.01089086     0.94146913
H      1.86919011     2.06646431     0.66384438
H      1.85841761     1.25381780    -0.89053536
      17
Molecule       8566 -1692.60827367   O=C1CC2CC(C2)N1
O      0.00713844    -0.05811623     0.06356995
C     -0.01313967     1.15619340     0.02174229
C     -1.31467700     1.97549853    -0.00676131
C     -1.06898206     3.49060679    -0.05925624
C      0.00746240     3.80273576    -1.14165823
C      1.03789307     3.38539626    -0.05555097
C      0.00740516     3.87692798     0.99899907
N      1.11524320     1.92934156    -0.00506173
H     -1.89228077     1.63448585    -0.87309582
H     -1.89240058     1.69528344     0.88102440
H     -2.00529346     4.05254873    -0.07876230
H     -0.00101332     3.22601267    -2.07009688
H      0.06234124     4.87116118    -1.36396987
H      2.04512874     3.80249291    -0.06998485
H      0.06227841     4.95818096     1.14680898
H     -0.00112226     3.36586655     1.96513712
H      2.00256434     1.45176664     0.01137162
      16
Molecule       8567 -1625.71513676   O=C1CC2CC(C2)O1
O      0.03286067     0.09744756     0.57799280
C     -0.02337267     1.18652058     0.08004270
C     -1.33291862     1.94140832    -0.17136726
C     -1.09686068     3.30715984    -0.81838807
C     -0.08865120     3.12005112    -1.99050503
C      0.99638122     3.12792982    -0.89015701
C      0.05475292     4.01634757    -0.04625316
O      1.12040044     1.82047432    -0.29657171
H     -1.96027380     1.29638700    -0.79635293
H     -1.84295929     2.02962483     0.79419482
H     -2.02709236     3.84865436    -0.99940343
H     -0.16550602     2.22485580    -2.61306428
H     -0.01958210     4.00839713    -2.62241145
H      2.01503020     3.44448810    -1.11122250
H      0.15013927     5.06917923    -0.32135653
H      0.10397080     3.90912373     1.04045837
      16
Molecule       8568 -1557.87069550   O=C1CN2CC(C2)N1
O      0.01975759    -0.05532571     0.05888967
C     -0.00289808     1.15810136     0.02074219
C     -1.31276783     1.98001345    -0.00554106
N     -1.14099019     3.44477343    -0.05194059
C     -0.09440463     3.75467256    -1.09802476
C      0.98561120     3.39951107    -0.04993224
C     -0.09495841     3.82033127     0.97296593
N      1.11540507     1.94718010    -0.00378484
H     -1.89351698     1.65457838    -0.87465264
H     -1.89387102     1.71028268     0.88220811
H     -0.13915047     3.14851823    -2.00647360
H     -0.12929689     4.81780804    -1.35036848
H      1.97151455     3.86947249    -0.06455527
H     -0.12995941     4.89731543     1.15744044
H     -0.14019309     3.27293438     1.91795943
H      2.01492276     1.49267478     0.01032352
      15
Molecule       8569 -1491.04470211   O=C1CN2CC(C2)O1
O      0.04918360     0.09402866     0.56403307
C     -0.01407423     1.18668889     0.07761373
C     -1.33107645     1.94852434    -0.16297245
N     -1.16855082     3.27526256    -0.77214083
C     -0.18987217     3.11010049    -1.91483518
C      0.94488542     3.14977162    -0.87937145
C     -0.04358823     3.95953920    -0.02577263
O      1.12013140     1.83975221    -0.30387637
H     -1.96556167     1.32211052    -0.79832959
H     -1.84171430     2.04127805     0.80102447
H     -0.30410949     2.20162018    -2.51188130
H     -0.21827584     3.99069773    -2.56130132
H      1.94470790     3.51432045    -1.12071921
H     -0.03959994     5.02823096    -0.25393663
H     -0.02779194     3.80613290     1.05638610
      16
Molecule       8570 -1578.01437696   O=C1NC2CC(C2)N1
O      0.00062348    -0.01624567    -0.19764403
C     -0.01474304     1.17824091     0.02734762
N     -1.17464464     1.92378671     0.18517629
C     -1.09036284     3.38255559     0.14424318
C     -0.04718929     3.82465203    -0.92971126
C      1.00448269     3.40907375     0.14653750
C     -0.04955131     3.82603789     1.21054461
N      1.12556354     1.95290582     0.18767113
H     -2.00461371     1.46528212    -0.15447635
H     -2.09266685     3.81104335     0.14765064
H     -0.03945955     3.29686339    -1.88597547
H     -0.06069643     4.90537575    -1.08578160
H      1.99561178     3.86279071     0.15212739
H     -0.06339484     4.90639111     1.36503334
H     -0.04385268     3.29338358     2.16249887
H      1.96763662     1.51554702    -0.15007146
      15
Molecule       8571 -1511.90813693   O=C1NC2CC(C2)O1
O      0.01064412    -0.02407522    -0.03015438
C     -0.03380739     1.17738285     0.00864603
N     -1.17978302     1.92881838     0.09174882
C     -1.10627755     3.38160747     0.02963725
C     -0.09732326     3.76547835    -1.09354186
C      0.97431382     3.36170027    -0.04908462
C     -0.01637602     3.82374030     1.04807729
O      1.11300010     1.92846515    -0.01460589
H     -2.04646659     1.43335403    -0.02963446
H     -2.10633304     3.81296722     0.05886869
H     -0.13533440     3.20516359    -2.02949080
H     -0.07860173     4.84006386    -1.28463731
H      1.98798418     3.75672844    -0.09833986
H      0.01116251     4.90698388     1.17893347
H      0.01574809     3.31304514     2.01176539
      14
Molecule       8572 -1444.79662673   O=C1OC2CC(C2)O1
O      0.00785560     0.08266541     0.47927441
C     -0.01369834     1.18798900     0.03493914
O     -1.17811710     1.84064220    -0.21745394
C     -1.08721708     3.17417109    -0.75458464
C     -0.06881322     3.17012686    -1.91935057
C      0.98179963     3.20268875    -0.78401190
C     -0.05151874     3.97155457     0.07327549
O      1.12464632     1.87238079    -0.25020561
H     -2.11155503     3.51874676    -0.88428242
H     -0.06659209     2.31258064    -2.59423640
H     -0.08969724     4.10551540    -2.48122581
H      1.99215201     3.57530746    -0.94264814
H     -0.06962635     5.03561329    -0.16868044
H     -0.03406166     3.82003896     1.15383066
      18
Molecule       8573 -1780.66040236   CC1=CC2CC(C1)O2
C     -0.06446796     1.48652813     0.04396220
C      0.00617239    -0.00890249    -0.03204443
C     -0.01073983    -0.71607675    -1.16581209
C      0.04104228    -2.22293139    -1.03131672
C      1.21570159    -2.62017406    -0.10453984
C      0.16157284    -2.29387150     0.97634048
C      0.08410512    -0.78872492     1.27322695
O     -0.88916349    -2.62784131     0.02526743
H      0.81122811     1.90057830     0.56082688
H     -0.11924264     1.93863062    -0.95011780
H     -0.94344012     1.81192186     0.61578968
H     -0.05768510    -0.24980218    -2.14502141
H     -0.12914905    -2.76678839    -1.96234519
H      1.42953440    -3.68985074    -0.14036333
H      2.13430760    -2.03237235    -0.15203232
H      0.11553599    -2.90898843     1.87920815
H      0.95514751    -0.46817240     1.86246125
H     -0.79960688    -0.57712444     1.89070234
      20
Molecule       8574 -1969.50372947   CC1=CC2CC(C2)C1
C      0.00702430     1.51190814     0.04613083
C     -0.00202785     0.01304672    -0.02573298
C     -0.02510025    -0.68874538    -1.16301688
C     -0.03170540    -2.20091614    -1.09298098
C     -1.08402466    -2.63721382    -0.02659818
C      0.00413858    -2.27989792     1.02769086
C      1.05188702    -2.64823710    -0.06311079
C      0.01629551    -0.76256444     1.28087750
H      0.89707510     1.88109522     0.57291168
H     -0.00822285     1.96299567    -0.95005186
H     -0.85996276     1.89023273     0.60396647
H     -0.03913887    -0.19655481    -2.13177239
H     -0.05095334    -2.67334599    -2.07631119
H     -2.03180733    -2.09289257    -0.00097425
H     -1.27361789    -3.71398521    -0.05406979
H      0.01730550    -2.83906188     1.96673347
H      1.22930893    -3.72690283    -0.09685664
H      2.00555930    -2.11373122    -0.06999090
H      0.90397656    -0.48284244     1.86779102
H     -0.84789667    -0.47379710     1.89770321
      17
Molecule       8575 -1675.84122065   CC1=NC2CC(C2)O1
C     -0.00614055     1.44081021     0.06451798
C     -0.00583437    -0.04975674    -0.06063534
N     -0.02525584    -0.66592928    -1.17368838
C     -0.02020694    -2.12621684    -1.04256982
C     -1.06893226    -2.54103844     0.03401644
C      0.01832095    -2.10780591     1.04713560
C      1.06900671    -2.53719610    -0.00543403
O      0.01774411    -0.67070390     1.15612882
H      0.88452693     1.77801842     0.60453260
H     -0.02544207     1.88890628    -0.92820212
H     -0.87723337     1.77489227     0.63740020
H     -0.03751304    -2.59471272    -2.02609458
H     -2.02220794    -2.00905073     0.04701174
H     -1.22936356    -3.62062017     0.06654435
H      0.03782543    -2.49112748     2.06674911
H      1.23440777    -3.61619223     0.02108428
H      2.02019508    -2.00178569    -0.02758193
      20
Molecule       8576 -1910.70797475   CC1CC2CC(C1)O2
C     -0.25386705     1.50012811     0.01905624
C      0.02440429    -0.01081211     0.00010793
C      0.70544861    -0.45592858    -1.33702085
C      2.14351589    -0.91384255    -1.11730843
C      2.91524165    -0.00318542    -0.14180429
C      2.24247859    -0.92089681     0.89822402
C      0.83300957    -0.46501587     1.26094782
O      2.12980492    -1.96730813    -0.11011299
H      0.67005858     2.08751331    -0.02424661
H     -0.87206419     1.79564207    -0.83560914
H     -0.78527674     1.78945639     0.93220592
H     -0.95123817    -0.50414615     0.04628612
H      0.15706602    -1.29271412    -1.78241694
H      0.68097864     0.36365226    -2.06596078
H      2.63393021    -1.23466180    -2.04094752
H      3.99247569    -0.16901213    -0.19527796
H      2.69727880     1.06618970    -0.12735908
H      2.82090310    -1.24798944     1.76711763
H      0.88035424     0.34945138     1.99447834
H      0.33060680    -1.30507225     1.75207711
      22
Molecule       8577 -2098.46006290   CC1CC2CC(C2)C1
C      0.11719525     1.58861353     0.01093075
C      0.03315756     0.06088903     0.00251925
C      0.63754937    -0.55426473    -1.28547549
C      1.04012157    -2.02403091    -1.07516702
C      0.12548819    -2.70621256    -0.01323529
C      1.04463808    -2.03599353     1.05240786
C      2.17188672    -2.09579844    -0.01414734
C      0.64299710    -0.56869440     1.28093736
H      1.16150138     1.92287871     0.01059276
H     -0.37005105     2.01997328    -0.87057531
H     -0.36629294     2.01002113     0.89929334
H     -1.03110864    -0.20480332     0.00328435
H     -0.09181546    -0.46372976    -2.09983899
H      1.52360975     0.01344118    -1.60156543
H      1.19791118    -2.53851429    -2.02659324
H     -0.94408196    -2.47863744    -0.00968579
H      0.25585031    -3.79177510    -0.01961494
H      1.20645263    -2.56113999     1.99730978
H      2.67700849    -3.06599964    -0.02067555
H      2.92225183    -1.29775731    -0.01125291
H      1.53040510    -0.00455783     1.59962620
H     -0.08290167    -0.48733893     2.09935645
      20
Molecule       8578 -1910.16580657   CC1CC2CC(C2)O1
C      0.17470912     1.55259659     0.06648850
C      0.04194876     0.03967231    -0.01541201
C      0.66816825    -0.56541117    -1.29540512
C      1.12921649    -2.00750385    -1.02783850
C      0.19655805    -2.65825249     0.03849043
C      1.03573222    -1.85437030     1.07185227
C      2.22216893    -1.96522473     0.07869964
O      0.61656016    -0.50152789     1.18144404
H      1.22999556     1.84282391     0.07239004
H     -0.31312070     2.02713122    -0.79110717
H     -0.29002926     1.92858916     0.98217217
H     -1.02909677    -0.21447765    -0.01657853
H     -0.07892609    -0.53052169    -2.09708793
H      1.52436155     0.03521866    -1.62817009
H      1.33750745    -2.55305215    -1.95101944
H     -0.88140291    -2.48740920    -0.01221399
H      0.38639803    -3.72951230     0.14018872
H      1.14470173    -2.22924951     2.09166510
H      2.75150181    -2.91719603     0.17582630
H      2.93591387    -1.13711818     0.07153204
      19
Molecule       8579 -1775.98043674   CC1CN2CC(C2)O1
C      0.20711424     1.54972256     0.07702263
C      0.02278755     0.04298487    -0.00477292
C      0.63660067    -0.57831750    -1.29360371
N      1.12743563    -1.95739886    -1.09937214
C      0.24051014    -2.61710506    -0.06607465
C      1.04163925    -1.86505468     1.02167716
C      2.18127751    -1.89344182    -0.01549915
O      0.58527254    -0.53108299     1.18581076
H      1.27150325     1.80492031     0.08006541
H     -0.26663880     2.04033568    -0.77970442
H     -0.24322706     1.94328467     0.99260330
H     -1.05553531    -0.17603346    -0.00093914
H     -0.12288649    -0.57598497    -2.08442976
H      1.47941357     0.02425032    -1.65159073
H     -0.83220953    -2.43602994    -0.16457695
H      0.42734009    -3.69430568    -0.05562911
H      1.17324934    -2.28401720     2.02313128
H      2.76786581    -2.81738903    -0.01237832
H      2.84342847    -1.02443638    -0.05369413
      18
Molecule       8580 -1723.97119693   CC1OC2CC(C2)O1
C      0.18267648     1.53513139     0.01075225
C      0.07464698     0.02609245     0.00241007
O      0.68194994    -0.46900993    -1.18186394
C      1.10766492    -1.82568396    -1.05399718
C      0.23778085    -2.58707330    -0.01334470
C      1.11518018    -1.83778038     1.02977296
C      2.26282128    -1.88047640    -0.01654698
O      0.69047468    -0.48268985     1.17643415
H      1.23499357     1.82889038     0.00905936
H     -0.30610528     1.94712285    -0.87553548
H     -0.30038835     1.93694270     0.90481402
H     -0.98413452    -0.28104570     0.00446113
H      1.24093223    -2.21722741    -2.06349692
H     -0.84471113    -2.45100086    -0.00865136
H      0.47031852    -3.65374989    -0.02037356
H      1.25570160    -2.24100395     2.03367560
H      2.79010891    -2.83818941    -0.02401464
H      2.96518225    -1.04557022    -0.01422867
      19
Molecule       8581 -1784.05962115   CN1CC2CC(C1)O2
C     -0.05494854     1.45648115     0.07275682
N     -0.04821980     0.01108309     0.08613444
C     -1.37440258    -0.58636693    -0.06538098
C     -1.28327601    -2.07800292     0.24629207
C      0.10276626    -2.64453718    -0.12696409
C      0.45166167    -2.06056070     1.25818524
C      0.74540013    -0.56505552     1.17098203
O     -0.94311303    -2.20207958     1.65861807
H      0.97369254     1.83352222     0.06118932
H     -0.55686724     1.81813512    -0.83149989
H     -0.56884358     1.90281986     0.94616214
H     -2.12701070    -0.14837568     0.61644789
H     -1.72087901    -0.41778385    -1.09432593
H     -2.19206560    -2.62489347    -0.01584523
H      0.10906707    -3.73512395    -0.11897007
H      0.61085653    -2.24578495    -1.00498160
H      1.13534763    -2.59144119     1.92485087
H      1.80894498    -0.38229793     0.96442406
H      0.51586735    -0.12180475     2.15789111
      18
Molecule       8582 -1726.98763494   OC1CC2CC(C1)O2
O      0.08551683     1.35759294    -0.27118034
C      0.01200773    -0.04485227     0.00819261
C      0.70954546    -0.39019919     1.35139252
C     -0.29226918    -0.34043730     2.50662512
C     -1.36203713     0.75789870     2.32006111
C     -2.02660640    -0.34916570     1.47307747
C     -1.49351863    -0.39514275     0.04093494
O     -1.30041807    -1.35739693     2.23850713
H      1.01488955     1.60880277    -0.27731590
H      0.49914293    -0.59709233    -0.80781589
H      1.12593218    -1.40303209     1.31361021
H      1.54635908     0.30111070     1.51473026
H      0.17525176    -0.47123211     3.48658944
H     -1.91201178     0.94313006     3.24396560
H     -1.07927818     1.68784454     1.82962007
H     -3.10931509    -0.48929326     1.53192206
H     -2.02011256     0.30720807    -0.61277986
H     -1.65642691    -1.40605312    -0.34624821
      20
Molecule       8583 -1911.47290880   OC1CC2CC(C2)C1
O     -0.14532566     1.46805548     0.14824195
C      0.01666724     0.06044420     0.01274644
C      0.82969951    -0.55906707     1.17547387
C      0.45261958    -2.03416378     1.39650554
C     -0.00489559    -2.69825692     0.06118019
C     -1.38920967    -2.03076677     0.32839203
C     -1.03407994    -2.11479730     1.83806255
C     -1.38797108    -0.55832215    -0.11449837
H      0.73023144     1.86823313     0.14793458
H      0.55874846    -0.15125133    -0.92099450
H      1.90187662    -0.45698168     0.96351476
H      0.62724254     0.01366151     2.08880478
H      1.19786916    -2.55533100     2.00247299
H      0.53068989    -2.46205151    -0.86262419
H     -0.06611077    -3.78487978     0.16496074
H     -2.28569345    -2.55161591    -0.01627653
H     -1.27957135    -3.09396539     2.25914555
H     -1.41550833    -1.32936464     2.49857500
H     -2.08128101     0.01848071     0.50886564
H     -1.73234688    -0.45515422    -1.14922717
      15
Molecule       8584 -1461.37542690   N=C1OC23CC(C2)C13
N      0.08583826     1.31099613    -0.32295039
C     -0.01861759     0.10860500     0.00015499
O      1.01271283    -0.83014522     0.31204594
C     -0.04837661    -1.69425613     0.82354680
C     -0.90463904    -2.99332488     0.79218279
C     -1.82939075    -1.75589860     1.25046727
C     -0.68466439    -1.32764264     2.18788528
C     -1.13035923    -0.95322017     0.08170168
H      1.06320762     1.60874275    -0.34663940
H     -1.11819249    -3.42040312    -0.18848512
H     -0.72128546    -3.75809773     1.55111488
H     -2.89107890    -1.82620737     1.48656349
H     -0.46274466    -1.98194308     3.03235596
H     -0.65403650    -0.27134067     2.46075035
H     -1.35611269    -1.32034686    -0.92207834
      14
Molecule       8585 -1321.48599600   N=C1OC23CN(C2)C13
N      0.03783541     1.32370957    -0.32726888
C     -0.00943971     0.11785007    -0.00607121
O      1.05208554    -0.77942104     0.32176800
C     -0.00705221    -1.69818883     0.81084501
C     -0.91501111    -2.97650189     0.80697636
N     -1.85939015    -1.80225254     1.21648829
C     -0.71203572    -1.33654509     2.12138540
C     -1.06695362    -1.00642733     0.05681993
H      0.99822095     1.67273421    -0.34364078
H     -1.15655589    -3.42706639    -0.15566860
H     -0.80297608    -3.71185766     1.60638712
H     -0.55975718    -1.97386733     2.99358006
H     -0.77863248    -0.27967547     2.38615347
H     -1.37049799    -1.35382462    -0.92991533
      16
Molecule       8586 -1593.67324825   O=C1CC23CC(C2)C13
O     -0.10341727    -0.07405302    -0.24598105
C     -0.03488477     1.09409370    -0.02965505
C     -1.12393536     2.21659697     0.26277687
C      0.06424050     2.98993849     0.86217153
C      1.09961010     4.16092627     0.92118114
C      1.90373548     2.82777263     1.24223219
C      0.72937475     2.43262099     2.16367288
C      1.09912204     2.18085104     0.06062432
H     -1.49068577     2.62492117    -0.68522950
H     -1.97121739     1.94641869     0.89755909
H      1.33230771     4.65562760    -0.02505997
H      1.01259745     4.87849733     1.74210110
H      2.97265520     2.76002112     1.45522935
H      0.58324706     3.02420565     3.07101334
H      0.60633588     1.36424267     2.36278248
H      1.33103020     2.55335776    -0.94452607
      14
Molecule       8587 -1404.34234628   O=C1CC23CC(O2)C13
O     -0.03356199    -0.05844611    -0.18306561
C      0.00380297     1.11002028     0.02994686
C     -1.12025913     2.20184398     0.29259592
C      0.05653957     3.07049658     0.73090170
C      1.05779362     4.24262469     0.89807096
C      1.76007253     2.86993411     1.24620880
O      0.56615685     2.50164997     2.01721219
C      1.11651150     2.22139203    -0.00345786
H     -1.56095755     2.50925890    -0.66150013
H     -1.90013650     1.97817143     1.02217223
H      1.37037689     4.77029480    -0.00579488
H      0.89961335     4.90363941     1.75087342
H      2.73709762     2.71274938     1.70718520
H      1.46485218     2.49592579    -1.00292515
      15
Molecule       8588 -1453.23098150   O=C1CC23CN(C2)C13
O     -0.06982680    -0.07558450    -0.25853152
C     -0.03417999     1.09095629    -0.04122741
C     -1.15511366     2.19378720     0.25870057
C      0.02468122     2.99148742     0.85093279
C      1.10075632     4.12784175     0.93099022
N      1.94722312     2.85148078     1.21473316
C      0.75749571     2.43604039     2.09604570
C      1.06055392     2.23594527     0.05692846
H     -1.53503696     2.59175257    -0.68784677
H     -1.99170288     1.89310092     0.89367306
H      1.37054618     4.63900198     0.00416607
H      1.08101958     4.81039346     1.78479168
H      0.68137443     3.00288273     3.02764538
H      0.71917970     1.35904720     2.28654337
H      1.36142956     2.58975681    -0.93488985
      15
Molecule       8589 -1479.22744379   O=C1NC23CC(C2)C13
O     -0.18025233    -0.05022807    -0.24181041
C     -0.03413819     1.11427614    -0.03003905
N     -0.99220676     2.16459102     0.14160902
C      0.04842013     3.00886295     0.73067382
C      1.00068899     4.24753049     0.66379133
C      1.84690677     2.99816736     1.19923305
C      0.66209729     2.67109358     2.12502254
C      1.13369726     2.17785992     0.05397470
H     -1.91402257     1.99929943     0.53278019
H      1.25940239     4.62260913    -0.32765017
H      0.83850216     5.05699453     1.38086260
H      2.90646875     3.01429065     1.45582327
H      0.45955022     3.37157117     2.93794068
H      0.57198052     1.63102890     2.44857607
H      1.40052058     2.48676381    -0.96005427
      14
Molecule       8590 -1338.82282761   O=C1NC23CN(C2)C13
O     -0.14267710    -0.06932996    -0.23469197
C     -0.03288899     1.09847163    -0.03183344
N     -1.01689173     2.12829953     0.13423814
C      0.01405864     3.00919358     0.70361422
C      1.00399486     4.22668043     0.65291571
N      1.88806891     3.04612521     1.16431038
C      0.69347129     2.69092465     2.05227488
C      1.09608542     2.22553590     0.03575245
H     -1.94232143     1.94003696     0.50722441
H      1.29945651     4.61334795    -0.32301808
H      0.89984600     5.01606864     1.40134314
H      0.55088609     3.38152014     2.88616228
H      0.69765692     1.64827524     2.38190977
H      1.43520977     2.50559572    -0.96239940
      14
Molecule       8591 -1411.46583378   O=C1OC23CC(C2)C13
O     -0.21595910    -0.00015332    -0.40275841
C     -0.02048796     1.10376162    -0.02762529
O     -1.00843684     2.04677647     0.36148082
C      0.07623897     2.88529336     0.86252483
C      0.94238932     4.17956026     0.83581103
C      1.87001097     2.93035526     1.24535287
C      0.74450846     2.48612980     2.20061327
C      1.13273948     2.15692476     0.07817561
H      1.13425392     4.62799497    -0.13950746
H      0.77802344     4.92704537     1.61554606
H      2.93834031     2.98343772     1.45164721
H      0.54751435     3.12078581     3.06585528
H      0.71492001     1.42360252     2.45075617
H      1.33229093     2.54031059    -0.92589941
      13
Molecule       8592 -1271.16161911   O=C1OC23CN(C2)C13
O     -0.16826369    -0.02428016    -0.40344310
C     -0.02325181     1.08883765    -0.03662863
O     -1.03833968     1.99465172     0.35998685
C      0.03963914     2.88577006     0.84761553
C      0.94492441     4.16374580     0.85031712
N      1.90197177     2.98461531     1.21368836
C      0.77307578     2.49473682     2.13269814
C      1.08186260     2.21456411     0.05582529
H      1.16556125     4.63787876    -0.10570430
H      0.84410798     4.87932082     1.66868204
H      0.63981609     3.10938361     3.02389683
H      0.84645350     1.43122194     2.37016076
H      1.35403129     2.58221541    -0.93379667
      20
Molecule       8593 -1890.18402255   CC1CC23CC(C2)C13
C     -0.19099255     1.63341798    -0.10542880
C     -0.00053405     0.12305827    -0.00391566
C      0.99305215    -0.58687620    -1.03731253
C      1.91810703    -0.84798687     0.16901285
C      2.62235687    -1.75455722     1.22829479
C      2.10982078    -0.44757892     1.99108299
C      2.68514108     0.35638483     0.81333023
C      0.78267544    -0.62749543     1.16899730
H      0.74367121     2.18596495    -0.22196297
H     -0.81507664     1.87270172    -0.97450967
H     -0.70123723     2.02003521     0.78329688
H     -0.99507746    -0.32971434    -0.05652393
H      0.54660018    -1.48764851    -1.46776403
H      1.40030749     0.02937448    -1.84512415
H      2.11691241    -2.69195839     1.47546495
H      3.70915736    -1.88256534     1.17909052
H      2.24418447    -0.24655069     3.05849430
H      3.77246575     0.34541319     0.69121014
H      2.29008257     1.35864885     0.66370951
H      0.22053431    -1.52328451     1.45142529
      19
Molecule       8594 -1764.76747004   CC1CC23CC(C2)N13
C     -0.19055064     1.63209418    -0.15519466
C     -0.01647159     0.11877000    -0.03327346
C      0.96720232    -0.62454534    -1.03376905
C      1.86286633    -0.80420790     0.20434998
C      2.51692792    -1.64596938     1.33970059
C      1.95446936    -0.28566318     1.94526413
C      2.62495025     0.44670066     0.77638458
N      0.69902084    -0.60194563     1.12339204
H      0.72319456     2.17127390    -0.41167113
H     -0.92467984     1.84667918    -0.94067897
H     -0.58210830     2.04624200     0.77998698
H     -1.01899632    -0.31772297    -0.04746006
H      0.53647220    -1.55034086    -1.42064445
H      1.38604910    -0.03756676    -1.85472074
H      1.96653681    -2.54233752     1.62424888
H      3.60237055    -1.77302339     1.35851568
H      1.92199794    -0.01093948     3.00289220
H      3.71854844     0.42826664     0.73423760
H      2.24270007     1.43303737     0.53018325
      18
Molecule       8595 -1705.29714264   CC1CC23CC(O2)C13
C     -0.41631052     1.55953886    -0.05079891
C     -0.01303703     0.09264510     0.00732879
C      1.17510012    -0.39000311    -0.94717882
C      2.01219461    -0.50229211     0.32899401
C      2.91796454    -1.05246996     1.45980506
C      1.99933399     0.12718865     1.99570903
O      2.35366927     0.88525423     0.79884424
C      0.78778430    -0.49279466     1.24615634
H      0.44920858     2.21097019     0.07021509
H     -0.89921726     1.78846284    -1.00802498
H     -1.13508279     1.78910937     0.74375086
H     -0.90108574    -0.52803140    -0.14484196
H      0.95691761    -1.35324002    -1.41475723
H      1.54700158     0.31283263    -1.69678330
H      2.71744384    -2.06938762     1.80721376
H      3.98198305    -0.81239617     1.41870151
H      2.07655292     0.63880531     2.95952709
H      0.40324955    -1.44266171     1.62276944
      19
Molecule       8596 -1751.05325059   CC1CC23CN(C2)C13
C     -0.15659666     1.63621575    -0.06017653
C      0.00316761     0.12106220    -0.00105763
C      0.95417905    -0.58288446    -1.08755347
C      1.89074356    -0.91003285     0.10270868
C      2.57978403    -1.80200247     1.18933549
N      2.11364809    -0.55325640     2.01061996
C      2.64648562     0.23881734     0.81603978
C      0.80762062    -0.70078413     1.11322868
H      0.78591144     2.16769857    -0.20877836
H     -0.81207335     1.90690216    -0.89588480
H     -0.61737332     2.01519799     0.85785155
H     -1.00054445    -0.31427548    -0.02733624
H      0.47134824    -1.45202090    -1.54172188
H      1.36131677     0.05471109    -1.87831522
H      2.07475064    -2.72900078     1.47214642
H      3.66895347    -1.91322506     1.19653987
H      3.73871609     0.24141996     0.74302655
H      2.25933693     1.25487228     0.76829226
H      0.21805094    -1.55192233     1.46341775
      18
Molecule       8597 -1698.09709899   CC1OC23CC(C2)C13
C     -0.17001858     1.61003836    -0.16397780
C      0.00553102     0.12489851     0.07897193
O      0.91663946    -0.53294043    -0.91294949
C      1.79800740    -0.79185292     0.17814416
C      2.55780535    -1.81083297     1.07843176
C      2.21592096    -0.49689964     1.94224465
C      2.72200342     0.32953561     0.74978836
C      0.78598085    -0.57271974     1.27415781
H      0.77026867     2.16081430    -0.17355231
H     -0.65825272     1.76532270    -1.13176736
H     -0.81554494     2.03302683     0.61313420
H     -0.97038897    -0.36524923     0.00877110
H      2.01850560    -2.72082916     1.34818952
H      3.62128914    -1.99589595     0.89742194
H      2.47346266    -0.36359232     2.99391463
H      3.78574259     0.25318546     0.51363361
H      2.37218235     1.35729425     0.68710169
H      0.22526862    -1.45930680     1.57735822
      17
Molecule       8598 -1559.52481046   CC1OC23CN(C2)C13
C     -0.13904523     1.62149629    -0.10963876
C      0.00589885     0.12682322     0.07808920
O      0.87301682    -0.51749688    -0.96565583
C      1.77043632    -0.85303492     0.10729231
C      2.53121170    -1.86161356     1.03544869
N      2.23996708    -0.62007315     1.94183141
C      2.69014725     0.21179480     0.74239479
C      0.80903006    -0.65656696     1.20768433
H      0.81800776     2.14097671    -0.15844498
H     -0.67298132     1.81858872    -1.04485759
H     -0.72707274     2.04195961     0.71272614
H     -0.98186169    -0.34405177     0.03520671
H      2.00178609    -2.76566793     1.34036321
H      3.60407827    -2.02674531     0.90254459
H      3.76306534     0.15081174     0.54610195
H      2.35500999     1.24588143     0.79316832
H      0.22971918    -1.49641200     1.58979603
      19
Molecule       8599 -1763.78792776   CN1CC23CC(C2)C13
C     -0.07405896     1.56995246     0.00975366
N      0.01014467     0.12672885     0.04331868
C     -1.21462884    -0.64629627     0.48452859
C     -0.21567796    -1.64991049     1.10618083
C      0.57625893    -2.31129154     2.27992865
C      1.65963142    -1.79676958     1.22141991
C      0.75469701    -2.39296522     0.12691631
C      0.77236509    -0.49805811     1.16310311
H      0.90380179     1.98857946    -0.25050975
H     -0.78882641     1.88435439    -0.75830579
H     -0.39278796     2.01420087     0.97253483
H     -1.80955951    -0.09641917     1.23042437
H     -1.85938431    -0.98746397    -0.33182572
H      0.54647993    -1.79687184     3.24383887
H      0.51284430    -3.39697506     2.39829115
H      2.74371903    -1.90622095     1.32384008
H      0.67156279    -3.48326065     0.10798112
H      0.84802814    -1.96760738    -0.87088302
H      0.77501199     0.12575958     2.06898406
      17
Molecule       8600 -1571.02015642   CN1CC23CC(O2)C13
C     -0.06140426     1.56204889     0.00695310
N      0.03957457     0.12104226     0.06476024
C     -1.19624459    -0.65622521     0.44697946
C     -0.24285537    -1.59267549     1.20849861
C      0.51713591    -2.33152188     2.34065966
C      1.52759514    -1.84597823     1.21168098
O      0.59444160    -2.35052474     0.21908787
C      0.77453867    -0.46754729     1.21206837
H      0.92599056     1.98863813    -0.19768816
H     -0.72744252     1.85389256    -0.81191028
H     -0.44795586     2.02028885     0.93846907
H     -1.86871118    -0.09254603     1.11105307
H     -1.75068065    -1.08623092    -0.39117389
H      0.54457901    -1.85378507     3.32359169
H      0.39934400    -3.41449282     2.38645135
H      2.58172445    -2.11662543     1.10330912
H      0.87564606     0.18034192     2.09016990
      18
Molecule       8601 -1705.05053142   OC1CC23CC(C2)C13
O      0.13253774     1.47295141    -0.13536563
C      0.07218298     0.07098455    -0.01497114
C      0.25054386    -0.54024570     1.45685738
C     -1.28620819    -0.66952937     1.47322925
C     -2.63143969    -1.46138586     1.45812805
C     -2.79693657    -0.22702227     0.45685881
C     -2.14197420     0.64010985     1.54905247
C     -1.36178912    -0.59154827    -0.05574112
H      1.04243567     1.74549484     0.02333858
H      0.73709176    -0.40316152    -0.75013588
H      0.78366534    -1.49483671     1.41700474
H      0.71227522     0.10523693     2.21109036
H     -2.60508602    -2.45660645     1.00573489
H     -3.26633294    -1.43975414     2.35012789
H     -3.69593775     0.00069335    -0.12367694
H     -2.71193183     0.77591714     2.47320820
H     -1.66584678     1.56192369     1.22424741
H     -1.29850906    -1.54582852    -0.58750294
      16
Molecule       8602 -1522.36871978   OC1CC23CC(O2)C13
O      0.28420636     1.37270887    -0.28702559
C      0.08464907     0.01723859    -0.04732632
C      0.17316415    -0.46428883     1.48380036
C     -1.35151095    -0.50872695     1.43103446
C     -2.82397683    -0.97308025     1.54473132
C     -2.67774141     0.12172828     0.40896515
O     -1.86723327     0.91493367     1.34222475
C     -1.39242673    -0.57922692    -0.09865704
H     -0.39216290     1.81797359     0.24347664
H      0.76454153    -0.53016300    -0.70446910
H      0.62476394    -1.45626253     1.56608236
H      0.63033973     0.22349408     2.19888577
H     -3.03921235    -2.00082612     1.24323045
H     -3.39250978    -0.65189449     2.41919670
H     -3.48109815     0.63904482    -0.12222648
H     -1.49014386    -1.54980378    -0.58812020
      17
Molecule       8603 -1565.05003133   OC1CC23CN(C2)C13
O      0.09209397     1.47356562    -0.13751905
C      0.07024761     0.07455882    -0.01618984
C      0.30870810    -0.53439894     1.45653167
C     -1.22840159    -0.72332454     1.49248807
C     -2.58554431    -1.49985706     1.44440766
N     -2.82535974    -0.31804059     0.44468610
C     -2.13543070     0.53292968     1.52008423
C     -1.34357797    -0.65007998    -0.00021051
H      1.00534642     1.76753389    -0.05437588
H      0.71773591    -0.38929674    -0.77320355
H      0.88209568    -1.46424245     1.40576328
H      0.75733131     0.13516798     2.19693272
H     -2.58683900    -2.48471613     0.97012600
H     -3.26750864    -1.45799811     2.29944761
H     -2.74942418     0.68350540     2.41342370
H     -1.73978654     1.47291425     1.14151399
H     -1.31340058    -1.56394088    -0.59881080
      14
Molecule       8604 -1504.78904201   CC(C#C)(C#C)C#C
C     -0.01900066     1.53613802     0.01043321
C      0.00224994    -0.02435924     0.00195053
C      0.71654293    -0.50846360     1.19873821
C      1.30299970    -0.86741240     2.18235030
C     -1.38361025    -0.53049374     0.01238414
C     -2.52301277    -0.90725687     0.02128540
C      0.69366374    -0.49553674    -1.21330489
C      1.26127477    -0.84373873    -2.21172490
H      1.00525970     1.91351325     0.00200568
H     -0.54763038     1.89705530    -0.87380565
H     -0.52947416     1.88766836     0.90900532
H      1.81959357    -1.20161477     3.04810450
H     -3.52592696    -1.25682792     0.02898334
H      1.76124246    -1.16832724    -3.09079711
      13
Molecule       8605 -1421.03660820   CC(C#C)(C#C)C#N
C     -0.01663449     1.54384721     0.00635843
C     -0.00425138    -0.01626090     0.01331490
C      0.72160212    -0.50781798     1.19631504
C      1.31639263    -0.87332337     2.17162954
C     -1.38416384    -0.52982041     0.00704748
C     -2.52059065    -0.91340342     0.00467934
C      0.69169277    -0.48654271    -1.21030460
N      1.23775917    -0.82187987    -2.17066783
H      1.00828284     1.91891799    -0.00081721
H     -0.54545816     1.90266038    -0.87839141
H     -0.52731557     1.89553261     0.90400337
H      1.84109422    -1.21236749     3.03116188
H     -3.52209481    -1.26842762     0.00228680
      12
Molecule       8606 -1335.08600872   CC(C#C)(C#N)C#N
C     -0.02433599     1.54880227     0.00132780
C      0.00598849    -0.01118686     0.00836381
C      0.71433770    -0.51056966     1.19458698
C      1.29782726    -0.88414843     2.17286532
C     -1.38469457    -0.52149014     0.00584359
N     -2.48018748    -0.88428412     0.01588871
C      0.68839207    -0.48672188    -1.21744551
N      1.23548581    -0.82191127    -2.17669606
H      1.00000424     1.92375594    -0.00585293
H     -0.55298131     1.90511495    -0.88441511
H     -0.53485608     1.89800257     0.89985045
H      1.81301136    -1.22907766     3.03644130
      11
Molecule       8607 -1246.76342344   CC(C#N)(C#N)C#N
C     -0.01906146     1.55037111     0.01051559
C      0.00214512    -0.00995437     0.00189142
C      0.71639009    -0.50521603     1.19830844
N      1.28032899    -0.85030991     2.14370606
C     -1.38316341    -0.52714775     0.01233866
N     -2.47855185    -0.88899574     0.02137911
C      0.69336848    -0.49237001    -1.21310766
N      1.23949399    -0.82685837    -2.17266548
H      1.00616384     1.92248840     0.00286113
H     -0.54735765     1.90614471    -0.87488796
H     -0.53061438     1.89641586     0.90949881
      13
Molecule       8608 -1379.50928656   NC(C#C)(C#C)C#C
N     -0.05128100     1.48066186     0.06413900
C     -0.00439840    -0.00107608     0.01096877
C     -1.39074488    -0.50789997     0.02037640
C     -2.52092908    -0.90991775     0.00827656
C      0.68478451    -0.50631710    -1.20046747
C      1.25261417    -0.85522508    -2.20000206
C      0.71304048    -0.48389961     1.20723473
C      1.31463309    -0.86617878     2.17213317
H      0.90543858     1.82444903     0.02397644
H     -0.51732648     1.80824673    -0.77883482
H     -3.51998302    -1.27081015     0.00572645
H      1.75249789    -1.17854726    -3.07974893
H      1.83967305    -1.20979669     3.02923205
      12
Molecule       8609 -1295.12557822   NC(C#C)(C#C)C#N
N     -0.05615260     1.48307145     0.06644454
C      0.01300530     0.00798449     0.00748819
C      0.68997673    -0.50527768    -1.20328420
C      1.24724363    -0.86168384    -2.20524880
C      0.70670796    -0.48447273     1.20946848
C      1.29146885    -0.87275066     2.18150021
C     -1.38599064    -0.50072291     0.01253609
N     -2.47199496    -0.89090087    -0.00549177
H      0.89494374     1.83762082     0.12376153
H     -0.45077492     1.82329581    -0.80730781
H      1.73912498    -1.19090671    -3.08789381
H      1.80219372    -1.22277309     3.04524140
      11
Molecule       8610 -1208.93589763   NC(C#C)(C#N)C#N
N     -0.05882721     1.48373229     0.05758971
C      0.00305031     0.01768126     0.01629964
C      0.70771258    -0.48313928     1.20442741
C      1.30109090    -0.88101850     2.16662747
C     -1.38898612    -0.50170793     0.00477576
N     -2.47302950    -0.89582422    -0.01659240
C      0.69484102    -0.49745584    -1.20396036
N      1.24964911    -0.81915369    -2.16467774
H      0.88612984     1.85165911     0.11959384
H     -0.47874726     1.83362732    -0.79962595
H      1.82102662    -1.23827393     3.02254964
      10
Molecule       8611 -1119.72977903   NC(C#N)(C#N)C#N
N     -0.04485051     1.47794897     0.07186533
C      0.00141480     0.01789314     0.00540566
C      0.79778633    -0.48304784     1.15126390
N      1.43952355    -0.85578946     2.03405952
C     -1.38210571    -0.50479874     0.10996584
N     -2.46586753    -0.89485244     0.16837642
C      0.60761104    -0.50721822    -1.25252805
N      1.08804301    -0.83155682    -2.25118679
H      0.89691829     1.85385366     0.00524851
H     -0.58995375     1.83918690    -0.70598266
      12
Molecule       8612 -1314.10522962   OC(C#C)(C#C)C#C
O     -0.05676187     1.43026840     0.01043441
C     -0.00172601     0.00139619     0.00215984
C     -1.39366680    -0.47785584     0.01287052
C     -2.52073734    -0.88719073     0.02150508
C      0.68762151    -0.48584015    -1.21179292
C      1.27121572    -0.84257220    -2.19839250
C      0.71066612    -0.49890912     1.19734318
C      1.31311768    -0.86626523     2.16859133
H      0.85656214     1.74315657     0.00351870
H     -3.52088827    -1.24521864     0.02874811
H      1.77951189    -1.16686317    -3.07315560
H      1.83777466    -1.19980659     3.03011708
      11
Molecule       8613 -1228.87563852   OC(C#C)(C#C)C#N
O     -0.07329475     1.42579306     0.01041697
C      0.01533804     0.00570965     0.00191992
C      0.68878867    -0.48789212    -1.21373774
C      1.26130722    -0.85091697    -2.20374143
C      0.71182748    -0.50089103     1.19911320
C      1.30308856    -0.87450267     2.17404703
C     -1.38908812    -0.48132990     0.01268878
N     -2.47036127    -0.88348749     0.02097350
H      0.83125464     1.76350597     0.00346092
H      1.76049357    -1.18033063    -3.08246492
H      1.81887821    -1.21325136     3.03953271
      10
Molecule       8614 -1141.53134051   OC(C#C)(C#N)C#N
O     -0.07217452     1.42241992    -0.00240395
C      0.00656896     0.01105109     0.01579478
C      0.70985778    -0.50119461     1.20064193
C      1.30942381    -0.87736390     2.16886144
C     -1.39178144    -0.48540536     0.00828619
N     -2.47214365    -0.88903522     0.01056493
C      0.69474309    -0.48945556    -1.21000131
N      1.26002252    -0.83542440    -2.15509979
H      0.81651620     1.76806267     0.15348759
H      1.83415795    -1.22015827     3.02822965
      14
Molecule       8615 -1485.15678076   CC(C=O)(C#C)C#C
C     -0.12095149     1.44988525     0.22305704
C     -0.12321459    -0.07182722    -0.03636555
C      0.52405531    -0.83029659     1.16580507
O      0.95376927    -0.28475204     2.14041548
C     -1.48693106    -0.59954319    -0.15862650
C     -2.60016624    -1.05007225    -0.19377065
C      0.67913297    -0.42295862    -1.21367399
C      1.38732102    -0.72499114    -2.13603469
H      0.90456908     1.79883161     0.35566785
H     -0.57514430     1.97106283    -0.62111332
H     -0.68539802     1.66895424     1.13104143
H      0.54657159    -1.92962870     1.02714336
H     -3.58718031    -1.43917057    -0.24800869
H      1.99565589    -0.98401237    -2.96752330
      13
Molecule       8616 -1400.63627536   CC(C=O)(C#C)C#N
C     -0.00357846     1.60089655    -0.04349059
C     -0.00764317     0.05786781    -0.05456017
C      0.73546866    -0.50746434     1.20512571
O      1.16676417     0.19211293     2.07210551
C     -1.36189430    -0.49758025    -0.00157228
C     -2.46407942    -0.95994249     0.11398701
C      0.70772135    -0.46253106    -1.23270542
N      1.30835073    -0.87264092    -2.13050737
H      1.02346781     1.97006285    -0.05111729
H     -0.53461572     1.98257933    -0.91659500
H     -0.49530242     1.95291790     0.86416043
H      0.80011127    -1.61260233     1.22174662
H     -3.44441023    -1.36317245     0.19139446
      12
Molecule       8617 -1313.86112844   CC(C=O)(C#N)C#N
C     -0.04027061     1.58967439    -0.02686778
C     -0.01801337     0.04634810    -0.03469908
C      0.73805506    -0.51177494     1.22886784
O      1.21195560     0.20808475     2.05278064
C     -1.37769179    -0.51291311     0.01289226
N     -2.44226686    -0.95022137     0.11059494
C      0.69292749    -0.47698419    -1.21120063
N      1.30233260    -0.88514575    -2.10345698
H      0.98410750     1.96415323    -0.02618719
H     -0.56672783     1.96285900    -0.90613836
H     -0.54255192     1.93751129     0.87661783
H      0.78352263    -1.61618282     1.27264415
      12
Molecule       8618 -1294.01739650   OC(C=O)(C#C)C#C
O     -0.03869905     1.45444333    -0.05407967
C      0.06329171     0.03446662    -0.11707224
C     -1.42888266    -0.42978465    -0.12035566
O     -1.85851384    -1.34465228    -0.75463380
C      0.77927667    -0.42510282    -1.30754461
C      1.37180911    -0.76991212    -2.29279204
C      0.66102505    -0.51607469     1.10812484
C      1.10814101    -0.94724740     2.13690916
H      0.85235104     1.80843286     0.04755018
H     -2.03867413     0.20029830     0.55837084
H      1.88972501    -1.08512760    -3.16528115
H      1.51749119    -1.33502260     3.03768218
      11
Molecule       8619 -1211.59842031   OC(C=O)(C#C)C#N
O     -0.00886613     1.47658598     0.06536023
C     -0.00888036     0.08180113     0.08091628
C      0.72387776    -0.44926157    -1.19660299
O      1.19028274     0.33053431    -1.97743874
C      0.70644648    -0.47773091     1.23332618
C      1.33715854    -0.96168512     2.13294229
C     -1.39236839    -0.45246657     0.02713178
N     -2.45770950    -0.89039744    -0.05971996
H      0.44430084     1.72660001    -0.75966274
H      0.78497299    -1.54519075    -1.29941394
H      1.87988566    -1.37540670     2.94811590
      10
Molecule       8620 -1123.42580980   OC(C=O)(C#N)C#N
O      0.00366829     1.44965173     0.08869253
C     -0.00611336     0.06299379     0.07250863
C      0.72590312    -0.45651831    -1.21935875
O      1.17531041     0.34399891    -1.98555942
C      0.71844603    -0.50792286     1.23061050
N      1.32679039    -0.97157805     2.09566854
C     -1.38319153    -0.47905106     0.02816072
N     -2.44658955    -0.91974499    -0.06325917
H      0.47179383     1.71943240    -0.72286806
H      0.78302092    -1.54948516    -1.34546569
      14
Molecule       8621 -1462.04560702   CC(C=O)(C=O)C#C
C     -0.00360295     1.59251345     0.07900185
C     -0.01337297     0.05039582     0.01490102
C      0.74871977    -0.49457575     1.24056935
O      0.21910644    -1.05704440     2.15904047
C     -1.45276692    -0.50840706     0.05507744
O     -2.42882277     0.18317612     0.12896878
C      0.64534743    -0.45773701    -1.18401763
C      1.18500662    -0.91437683    -2.15680939
H      1.02238206     1.96751797     0.11517445
H     -0.49461986     2.00206372    -0.80539926
H     -0.54772086     1.93078012     0.96322620
H      1.84288127    -0.30553273     1.20646977
H     -1.50812920    -1.61301059    -0.00695817
H      1.65889324    -1.30326119    -3.02473811
      13
Molecule       8622 -1376.80660327   CC(C=O)(C=O)C#N
C     -0.14017363     1.73903089    -0.13704117
C     -0.04397127     0.19380293    -0.09973861
C      0.46050474    -0.21202832     1.31282062
O      1.43663374    -0.86562223     1.52848296
C     -1.45546449    -0.43004599    -0.22693324
O     -2.40768969     0.04558342     0.32639360
C      0.83222621    -0.33240673    -1.14157907
N      1.48481624    -0.75012172    -1.99782150
H      0.83400431     2.18861797     0.06631877
H     -0.48174330     2.06984491    -1.12000111
H     -0.86317428     2.06888649     0.61096621
H     -0.19535670     0.18861209     2.11292047
H     -1.50877575    -1.36033029    -0.82511945
      12
Molecule       8623 -1275.76126352   OC(C=O)(C=O)C#C
O     -0.01072675     1.49391678     0.13745094
C      0.00336049     0.09959880     0.04502613
C     -1.46041117    -0.41394454    -0.05407505
O     -1.75351520    -1.56640562    -0.19488063
C      0.72416928    -0.33516844    -1.25334341
O      1.23217935     0.48669655    -1.96747594
C      0.69329108    -0.55761673     1.15595056
C      1.27070500    -1.11334042     2.05093963
H      0.55409903     1.81176985    -0.58742198
H     -2.19177399     0.41932116    -0.01272283
H      0.73347274    -1.41964875    -1.45302798
H      1.77389939    -1.59509123     2.85344098
      11
Molecule       8624 -1187.03707218   OC(C=O)(C=O)C#N
O     -0.02811204     1.48710667     0.16018770
C     -0.05329247     0.10963979     0.08549186
C      0.69074187    -0.37582617    -1.18720494
O      1.24603999     0.42644532    -1.88546570
C      0.67447616    -0.54845377     1.31408022
O      1.42354035     0.07152564     2.00306375
C     -1.42262992    -0.43722626     0.03332156
N     -2.47168697    -0.92110523     0.00403345
H      0.49638475     1.79077626    -0.60058551
H      0.67954944    -1.46013190    -1.39272514
H      0.43642956    -1.62112830     1.46705709
      14
Molecule       8625 -1436.63335605   CC(C=O)(C=O)C=O
C      0.25388096     1.64401579    -0.09114310
C      0.06200041     0.10308018     0.06956941
C      0.95091505    -0.35034089     1.22715983
O      0.60878214    -0.26199673     2.37854779
C     -1.41577270    -0.14572552     0.36930293
O     -2.25010076    -0.20645636    -0.49719350
C      0.48280679    -0.55020630    -1.24646164
O      1.63328026    -0.78946338    -1.51064622
H      1.30034401     1.86578322    -0.31687698
H     -0.37393374     2.01328219    -0.90644984
H     -0.02777201     2.15172163     0.83520121
H      1.93935815    -0.74884160     0.92763735
H     -1.66299705    -0.24767659     1.44353216
H     -0.34762400    -0.76984038    -1.94474061
      12
Molecule       8626 -1252.84901028   OC(C=O)(C=O)C=O
O     -0.00836510     1.51768086    -0.07839503
C     -0.03554152     0.13750098    -0.13540906
C      0.69839890    -0.42279411    -1.39673136
O      1.43948725     0.24585762    -2.05142228
C      0.64776627    -0.47952644     1.09139898
O      1.21441718     0.22815900     1.88261076
C     -1.47047977    -0.39703602    -0.18136934
O     -1.72003634    -1.56794635    -0.30120463
H      0.57710294     1.75172175     0.66023844
H      0.44933598    -1.47870484    -1.62277880
H      0.57669971    -1.57627243     1.19228018
H     -2.23573677     0.40058347    -0.10159065
      15
Molecule       8627 -1504.26758164   CC(CN)(C#N)C#N
C     -0.02004113     1.57113144    -0.02885933
C     -0.01561935     0.02221173    -0.00675856
C      0.70999611    -0.52635144     1.27223040
N      0.02307393    -0.07451354     2.46968446
C     -1.40131680    -0.48200533    -0.00295920
N     -2.48689264    -0.87196562     0.05648960
C      0.68292991    -0.49782703    -1.19406291
N      1.27651229    -0.88964183    -2.10381244
H      1.00843428     1.93247309    -0.10448484
H     -0.58976759     1.94626844    -0.88053784
H     -0.46125818     1.92844119     0.90173988
H      0.79782363    -1.61720282     1.16879045
H      1.72230975    -0.11212560     1.26145274
H     -0.78635124    -0.65471064     2.66429621
H      0.63683141    -0.12885673     3.27356154
      16
Molecule       8628 -1603.51887182   CC(CO)(C#C)C#C
C     -0.01485274     1.50812437     0.01656365
C     -0.00081885    -0.04451935    -0.00448053
C      0.75146309    -0.54422762     1.25556404
O      0.76983341    -1.95303108     1.24636637
C     -1.38367995    -0.54374869     0.01028209
C     -2.52912046    -0.90303658     0.03996648
C      0.69249960    -0.50836968    -1.21522647
C      1.28070436    -0.83810415    -2.20885292
H      1.00850719     1.89293330     0.00641450
H     -0.53933227     1.88940636    -0.86095248
H     -0.52762398     1.86676257     0.91316406
H      1.76681776    -0.12048469     1.23126435
H      0.22932391    -0.14646689     2.13888667
H      1.23802220    -2.25520208     2.02974825
H     -3.53479120    -1.24354625     0.05673563
H      1.78966873    -1.15282053    -3.08607042
      15
Molecule       8629 -1524.74258810   CC(CO)(C#C)C#N
C     -0.02286259     1.57941642     0.00008340
C     -0.01181157     0.03049288     0.01143401
C      0.73355995    -0.49390932     1.29068194
O      2.06266493    -0.04605132     1.35555256
C     -1.37044687    -0.51331700    -0.00660819
C     -2.48637117    -0.95445566     0.03467455
C      0.74675261    -0.46330399    -1.15503454
N      1.40388302    -0.85065852    -2.02342632
H      0.99846720     1.94798104     0.10861026
H     -0.45346779     1.95844469    -0.92826034
H     -0.62496456     1.93708025     0.83889354
H      0.21404596    -0.08774650     2.16269971
H      0.65508759    -1.58804151     1.31860813
H      2.57036254    -0.50162634     0.67355350
H     -3.47374113    -1.34635878     0.05398733
      14
Molecule       8630 -1439.50734942   CC(CO)(C#N)C#N
C     -0.03825984     1.57278968     0.00122923
C     -0.00220711     0.02457093     0.01182094
C      0.74239487    -0.49983695     1.29590168
O      2.06134001    -0.03283196     1.35314672
C     -1.36523733    -0.52611008     0.00569667
N     -2.43826490    -0.94975147     0.05846666
C      0.74152939    -0.47075453    -1.15947890
N      1.39577663    -0.85289892    -2.03155608
H      0.98121595     1.94590114     0.10666446
H     -0.47336880     1.94732084    -0.92650826
H     -0.63930943     1.92497717     0.84283134
H      0.21691163    -0.09938771     2.16697889
H      0.67629907    -1.59442389     1.32131750
H      2.58920393    -0.51554841     0.70611624
      18
Molecule       8631 -1794.62688061   CCC(C)(C#C)C#C
C     -0.07226126     1.56791111     0.10544048
C      0.00701678     0.04675103    -0.00747467
C      0.73458655    -0.47941552    -1.28583709
C      0.73912987    -2.03252572    -1.26554518
C      0.02890632    -0.01793380    -2.49146212
C     -0.57763278     0.33158380    -3.46807442
C      2.12406005     0.00364867    -1.30793296
C      3.26800027     0.37117447    -1.29573880
H      0.92663513     2.01292918     0.12956067
H     -0.61468838     1.99728025    -0.74181604
H     -0.59410432     1.85470763     1.02330396
H      0.53573086    -0.36918900     0.85748049
H     -1.00015916    -0.38484525    -0.01021845
H     -0.28848610    -2.40533487    -1.25092059
H      1.24286759    -2.42705370    -2.15012763
H      1.26277825    -2.38934074    -0.37466379
H     -1.09941551     0.64915516    -4.33682493
H      4.27637068     0.70434774    -1.30025232
      17
Molecule       8632 -1711.38963207   CCC(C)(C#C)C#N
C     -0.10028290     1.55308661     0.09285998
C      0.01450389     0.03121108    -0.00629631
C      0.75029567    -0.49591591    -1.28234934
C      2.21902152     0.00154628    -1.34925788
C      0.72908585    -1.96403145    -1.26970547
C      0.73000358    -3.16360321    -1.21945482
C      0.03229349    -0.01974385    -2.48366316
N     -0.52575047     0.38382575    -3.41147204
H      0.87647849     2.03651377     0.18492752
H     -0.60751796     1.97192214    -0.78144677
H     -0.68330057     1.82182239     0.97833588
H      0.55733120    -0.37262103     0.85474160
H     -0.98209402    -0.41976744     0.00939067
H      2.74810379    -0.32105109    -0.44903994
H      2.72348910    -0.41919791    -2.22091683
H      2.25546226     1.09041983    -1.41722789
H      0.72343422    -4.22550113    -1.18964471
      16
Molecule       8633 -1626.89359954   CCC(C)(C#N)C#N
C     -0.09967326     1.55427900     0.09163066
C      0.01129081     0.03200397     0.00021445
C      0.74776607    -0.48846647    -1.27862952
C      2.22245553    -0.01055680    -1.34828072
C      0.72681082    -1.96326083    -1.25025808
N      0.73207220    -3.11613131    -1.18407593
C      0.02945589    -0.03117795    -2.48370722
N     -0.52710411     0.36919544    -3.41309825
H      0.87807636     2.03592607     0.17916480
H     -0.61082140     1.97038325    -0.78147488
H     -0.67882471     1.82460526     0.97869343
H      0.55517257    -0.36957966     0.86141848
H     -0.98595240    -0.41729567     0.01620220
H      2.74916094    -0.32886082    -0.44551205
H      2.72365728    -0.43825724    -2.21828095
H      2.26047234     1.07707670    -1.42351365
      16
Molecule       8634 -1585.97935465   CCC(N)(C#C)C#N
C     -0.08768047     1.54567607     0.09263527
C     -0.00479133     0.02327715    -0.01828498
C      0.76352701    -0.49072945    -1.28208646
N      2.16163745    -0.03936785    -1.39437153
C      0.74795717    -1.96031184    -1.27203589
C      0.73438438    -3.15837692    -1.20467973
C      0.04840449    -0.01212108    -2.49154922
N     -0.53177838     0.39917917    -3.40144749
H      0.90298255     2.00405450     0.17794582
H     -0.59398204     1.98207100    -0.77354092
H     -0.65134262     1.82487712     0.98695728
H      0.51153433    -0.40160406     0.84958788
H     -1.00992985    -0.41042372    -0.03360261
H      2.20018238     0.97470015    -1.35077254
H      2.68615536    -0.40479262    -0.60476026
H      0.72365481    -4.22020481    -1.16890131
      15
Molecule       8635 -1503.09853150   CCC(N)(C#N)C#N
C     -0.07533251     1.55941106     0.06733106
C      0.02399040     0.03578184     0.00397916
C      0.75287916    -0.49023587    -1.26908971
N      2.12101045     0.03401867    -1.31375696
C      0.71824028    -1.97715103    -1.24915602
N      0.75603275    -3.13049580    -1.18766642
C      0.04138456    -0.03086524    -2.48131950
N     -0.52107964     0.33529336    -3.42046952
H      0.91276415     2.02185698     0.02864875
H     -0.66782104     1.95192032    -0.76400930
H     -0.56368815     1.85663682     0.99923212
H      0.58030762    -0.35641945     0.86309317
H     -0.96846076    -0.42304411     0.03555692
H      2.63570256    -0.31317175    -0.50909935
H      2.60167122    -0.29533899    -2.14571407
      16
Molecule       8636 -1607.12391372   CCC(O)(C#C)C#C
C     -0.14805732     1.55484052     0.00294518
C      0.01847140     0.03540204     0.00644607
C      0.78659501    -0.49981866     1.24187893
O      0.02473419    -0.09566089     2.38263683
C      0.87319125    -1.97054053     1.17662612
C      0.91981919    -3.17040910     1.13577069
C      2.15056921     0.05891749     1.30819642
C      3.25769405     0.51916602     1.38811182
H      0.82247758     2.05862406    -0.02018572
H     -0.71423768     1.86785348    -0.87916784
H     -0.68494766     1.88849066     0.89349302
H     -0.95768121    -0.45964476     0.01464580
H      0.54983912    -0.30288713    -0.88791744
H      0.49063291    -0.40368769     3.16816031
H      0.96671346    -4.23102257     1.10022866
H      4.23808562     0.92260844     1.45587289
      15
Molecule       8637 -1521.90875534   CCC(O)(C#C)C#N
C     -0.00317408     1.56421630     0.12426637
C     -0.05683074     0.04361033    -0.01737003
C      0.71519682    -0.48194929    -1.26085698
O      2.07092613    -0.03547701    -1.24984651
C      0.64493541    -1.94811059    -1.31561197
C      0.62373705    -3.14870279    -1.29770611
C      0.10811275     0.07869573    -2.49314781
N     -0.40035766     0.52505817    -3.42851815
H      1.03147900     1.91224345     0.16440512
H     -0.49763847     2.05871700    -0.71693171
H     -0.50913778     1.87338944     1.04283547
H      0.39653563    -0.44517142     0.85216246
H     -1.09025869    -0.31240077    -0.08170461
H      2.57827404    -0.68125093    -0.74541468
H      0.59821262    -4.21120598    -1.30436828
      14
Molecule       8638 -1435.72032977   CCC(O)(C#N)C#N
C      0.05883574     1.56728090     0.02275875
C      0.00618927     0.04018587    -0.00453671
C     -1.44502320    -0.51527789     0.02862987
O     -2.17453054    -0.06491502     1.15580777
C     -2.19209116    -0.05012535    -1.16039632
N     -2.73127468     0.32733561    -2.10808280
C     -1.39466569    -1.99936576     0.00851445
N     -1.31287128    -3.15015654     0.05934028
H      1.09878046     1.90166411     0.05614321
H     -0.40625527     1.99548797    -0.86958998
H     -0.45947910     1.96253803     0.89939531
H      0.50387065    -0.35829753    -0.89443771
H      0.52261364    -0.38688868     0.86334998
H     -1.74513851    -0.41553885     1.94613276
      16
Molecule       8639 -1580.59344088   CNC(C)(C#C)C#N
C     -0.04838231     1.47632882     0.12250735
N     -0.03690887     0.02693709    -0.05134527
C      0.70608314    -0.48995657    -1.21155814
C      2.18787654    -0.02678526    -1.31602255
C      0.66771899    -1.95887554    -1.15421643
C      0.68292256    -3.15607542    -1.07357037
C     -0.00275516    -0.04280661    -2.43950616
N     -0.52225098     0.33643693    -3.39863312
H      0.93625865     1.93570660     0.30060799
H     -0.48795238     1.94357581    -0.76404830
H     -0.69189635     1.71238647     0.97402253
H      0.30790600    -0.44279740     0.77805629
H      2.72298851    -0.34535998    -0.41761208
H      2.66734974    -0.47505187    -2.18888834
H      2.24547187     1.05972641    -1.40616260
H      0.67754626    -4.21691112    -1.01459392
      15
Molecule       8640 -1495.34063193   CNC(C)(C#N)C#N
C     -0.08895561     1.47678330     0.09714051
N     -0.01306103     0.02273808    -0.03316991
C      0.71567155    -0.48491064    -1.20047771
C      2.20287720    -0.04600525    -1.32369881
C      0.67240061    -1.96344347    -1.12865192
N      0.68928043    -3.11371616    -1.03519309
C     -0.00396726    -0.05792592    -2.42537667
N     -0.52968098     0.31469997    -3.38306405
H      0.88039463     1.98488985     0.21087076
H     -0.59610217     1.89338959    -0.77784141
H     -0.69869652     1.70430838     0.97462178
H      0.37938594    -0.40049750     0.80066300
H      2.74528621    -0.36549848    -0.43030859
H      2.66791528    -0.49956917    -2.20171876
H      2.26346268     1.03947942    -1.41737755
      16
Molecule       8641 -1600.57836245   COC(C)(C#C)C#C
C     -0.05454197     1.39747710     0.07810498
O      0.00751549    -0.01684676    -0.00589659
C      0.66317285    -0.54245035    -1.15722069
C      0.58685570    -2.07275805    -0.99400763
C     -0.02462760    -0.13347124    -2.39893683
C     -0.60904341     0.17952131    -3.40088946
C      2.07509109    -0.11168973    -1.21310229
C      3.22990923     0.21909000    -1.23297016
H      0.94743066     1.84372115     0.11326103
H     -0.60803447     1.82771076    -0.76620747
H     -0.58219867     1.62212480     1.00722284
H     -0.46204976    -2.37173520    -0.94392954
H      1.06858728    -2.56930536    -1.83792600
H      1.09019504    -2.35564281    -0.06733455
H     -1.11847623     0.46149839    -4.28945653
H      4.24993896     0.51476799    -1.25939414
      15
Molecule       8642 -1514.15022827   COC(C)(C#C)C#N
C     -0.07292111     1.40704804     0.06447832
O      0.04259090    -0.00872404     0.01173238
C      0.68771706    -0.54940820    -1.13131483
C      2.16879323    -0.11973389    -1.24449354
C      0.59992449    -2.00958474    -1.00627633
C      0.56916762    -3.20513762    -0.91483203
C     -0.03244520    -0.13548378    -2.37167358
N     -0.58117101     0.22572463    -3.32197281
H      0.89870102     1.89900035     0.19664513
H     -0.56244635     1.80868166    -0.83173714
H     -0.69546466     1.61910858     0.93533404
H      2.67706022    -0.38658330    -0.31549147
H      2.64504877    -0.63970177    -2.07787667
H      2.25087670     0.95563566    -1.41397527
H      0.52532441    -4.26360297    -0.83187242
      14
Molecule       8643 -1428.18833362   COC(C)(C#N)C#N
C     -0.08050842     1.40143186    -0.04999965
O      0.04869406    -0.01700375    -0.00295170
C      0.71422907    -0.54813113     1.12243547
C      2.20275839    -0.14217064     1.21186284
C      0.02069051    -0.16184103     2.38328699
N     -0.50620257     0.19285784     3.34768302
C      0.62357969    -2.01881565     0.97487049
N      0.59813717    -3.16705879     0.86575897
H      0.88721718     1.89829333    -0.18537953
H     -0.70909475     1.60656541    -0.91727693
H     -0.56961951     1.79136512     0.85075537
H      2.29189511     0.92920810     1.39836821
H      2.69053317    -0.67867690     2.02815732
H      2.69035350    -0.39593512     0.26841782
      14
Molecule       8644 -1399.99998076   NC(CO)(C#C)C#N
N     -0.05239423     1.51430339     0.03596966
C      0.01622915     0.04704855     0.00492446
C      0.75671920    -0.49326260    -1.26937556
O      0.18728106     0.03944280    -2.44101713
C      0.68142087    -0.46723309     1.20212159
C      1.28717094    -0.89602430     2.14534090
C     -1.37235758    -0.47552920    -0.07165308
N     -2.43369712    -0.90374478    -0.22955902
H      0.85124770     1.87350762     0.32929638
H     -0.21462369     1.83017955    -0.91855635
H      1.78945130    -0.13714119    -1.22199251
H      0.76020021    -1.59061532    -1.26055441
H     -0.66150092    -0.39460194    -2.59012425
H      1.80316630    -1.27328041     2.99436077
      13
Molecule       8645 -1314.97997782   NC(CO)(C#N)C#N
N     -0.01032360     1.44181032     0.18182442
C      0.00969244    -0.02181098     0.03248073
C      0.76936376    -0.59256483     1.27656830
O      0.14667846    -0.18728083     2.45465360
C     -1.38067500    -0.51255072     0.02903613
N     -2.47025521    -0.89221915     0.01286427
C      0.68816438    -0.47202735    -1.20372898
N      1.28207268    -0.77995641    -2.14575232
H      0.90990972     1.81438420    -0.03799489
H     -0.67164276     1.86350163    -0.46294172
H      0.76520806    -1.68438511     1.24214855
H      1.81264681    -0.24669776     1.19400219
H     -0.00019128     0.76603717     2.37737119
      15
Molecule       8646 -1464.73699513   NCC(N)(C#C)C#N
N     -0.08155169     1.43688297     0.10321629
C      0.03949829    -0.01211693     0.01495852
C      0.86033337    -0.53708551     1.24467909
N      0.31779055    -0.08298367     2.53166689
C      0.91339802    -2.00056171     1.19841192
C      0.90411992    -3.19909618     1.13651106
C      2.23673078     0.00907590     1.10844328
N      3.27922814     0.47971427     0.94698365
H      0.76595587     1.88893693    -0.22568145
H     -0.84568603     1.76980948    -0.47239518
H     -0.95640023    -0.45809134     0.09358304
H      0.50524712    -0.38699226    -0.90779723
H     -0.01566447     0.86941833     2.38491300
H     -0.48527447    -0.66023362     2.76269899
H      0.91600763    -4.26066728     1.09261851
      14
Molecule       8647 -1378.86985441   NCC(N)(C#N)C#N
N     -0.09131936     1.46519021     0.07149290
C      0.07138995     0.03271616    -0.04865091
C      0.85958636    -0.49739607     1.18369191
N      2.19635976     0.11367837     1.17606308
C      0.17362245    -0.11333051     2.43363120
N     -0.34817688     0.14598732     3.42962135
C      0.91477297    -1.98017406     1.11271839
N      1.01425281    -3.12603743     1.00238812
H      0.80763110     1.93003339     0.01640636
H     -0.68815124     1.82401392    -0.66378500
H     -0.91124649    -0.44703785    -0.06505939
H      0.62294357    -0.32019795    -0.93806588
H      2.68903277    -0.09730084     2.03875676
H      2.73777811    -0.28722836     0.41447437
      14
Molecule       8648 -1402.26340741   NCC(O)(C#C)C#N
N     -0.18880656     1.40437711     0.15429651
C      0.08592286    -0.01175190    -0.06428979
C      0.83675489    -0.55157327     1.19616429
O      0.14129221    -0.15273056     2.35195447
C      0.93795695    -2.01026457     1.14233370
C      1.00701550    -3.20451499     1.05016229
C      2.20853477     0.04210237     1.19519435
N      3.24052552     0.56134810     1.16753402
H      0.60464659     1.98000461    -0.10767454
H     -0.99036634     1.71302632    -0.38119478
H     -0.86137820    -0.55386695    -0.11323696
H      0.66792866    -0.24365997    -0.96478094
H     -0.20035272     0.73100358     2.11883139
H      1.07575732    -4.26312235     0.98866188
      13
Molecule       8649 -1311.02164809   NCC(O)(C#N)C#N
N     -0.01025784     1.47880147     0.01875119
C      0.02027916     0.03365492    -0.03003403
C      0.83508996    -0.48824790     1.18450914
O      2.15909261     0.02610593     1.16314360
C      0.22121318    -0.03458105     2.44977035
N     -0.28624600     0.28033390     3.43659953
C      0.85403447    -1.96980485     1.15841122
N      0.90052119    -3.11968893     1.06280815
H      0.91003925     1.86493899    -0.15650954
H     -0.65248644     1.85384982    -0.66818310
H     -0.99911697    -0.35834682     0.03753485
H      0.48535102    -0.41233050    -0.92715685
H      2.65470412    -0.45562741     0.48919360
      14
Molecule       8650 -1415.73164315   OCC(O)(C#C)C#C
O      0.02760724     1.41301048     0.00969178
C      0.02778313     0.00481441     0.00187520
C     -1.43785625    -0.48324209     0.01319267
O     -1.31833656    -1.90789524     0.00439952
C     -2.13510771    -0.02483938     1.22622590
C     -2.71356961     0.29955512     2.22749893
C     -2.15799942    -0.01189323    -1.18136414
C     -2.75537082     0.32314530    -2.16792151
H      0.94025535     1.71414045     0.00097329
H      0.49867764    -0.41408466    -0.89793638
H      0.51577936    -0.42397134     0.88782253
H     -2.21075266    -2.27161084     0.01089224
H     -3.22320504     0.59980584     3.10969203
H     -3.28173399     0.63267532    -3.03698788
      13
Molecule       8651 -1336.08814134   OCC(O)(C#C)C#N
O      0.05123744     1.33063171    -0.30342574
C      0.04883896    -0.05076062    -0.01047814
C     -1.41859305    -0.58043346    -0.01832821
O     -2.04151352    -0.18828161    -1.22177336
C     -1.43684932    -2.03565124     0.10688672
C     -1.39023743    -3.22861586     0.22510106
C     -2.11794419     0.04448408     1.14315876
N     -2.60390344     0.60477755     2.02947088
H     -0.22939296     1.81125277     0.48512715
H      0.57815261    -0.55221801    -0.82381818
H      0.53474210    -0.28805881     0.94228554
H     -1.70419123     0.70351231    -1.40154905
H     -1.37101379    -4.28643312     0.32585815
      12
Molecule       8652 -1249.20882785   OCC(O)(C#N)C#N
O      0.04292906     1.33823473     0.28213695
C      0.05835957    -0.04734265     0.02874231
C     -1.41375012    -0.57358144     0.04748386
O     -2.05011332    -0.14472477     1.22235011
C     -2.10577442    -0.03270436    -1.15475469
N     -2.58781009     0.47365338    -2.07431354
C     -1.41493684    -2.04566456     0.00599313
N     -1.35289967    -3.19707167    -0.03956008
H     -0.19447067     1.80239678    -0.53011226
H      0.54723742    -0.31104842    -0.91502510
H      0.58588274    -0.52295035     0.85883652
H     -1.70482521     0.74789040     1.38595921
      16
Molecule       8653 -1581.44810878   CC(CO)(C=O)C#C
C     -0.03398642     1.56021166     0.00238337
C      0.01039030     0.01099565    -0.02602777
C      0.73668248    -0.52336207     1.23655223
O      0.06738515    -0.02315606     2.38171386
C     -1.44537305    -0.49009142     0.00045948
O     -1.97723774    -1.12476296    -0.86880655
C      0.71839773    -0.47056056    -1.20707484
C      1.33501002    -0.85833019    -2.16205902
H      0.98421059     1.95835614     0.02082728
H     -0.53820631     1.94522905    -0.88719647
H     -0.55762126     1.90653521     0.89577291
H      0.73458107    -1.62245407     1.21204547
H      1.78303627    -0.18710630     1.19724661
H      0.48341847    -0.39557113     3.16424783
H     -1.98290963    -0.19245228     0.92397773
H      1.86092152    -1.20669478    -3.01648820
      15
Molecule       8654 -1500.71901559   CC(CO)(C=O)C#N
C      0.11967551     1.66285017    -0.20626223
C      0.01135383     0.12237822    -0.06552152
C      0.58372953    -0.35033474     1.29923907
O      1.93917327     0.00110224     1.45763575
C     -1.47305434    -0.25883295    -0.19496296
O     -2.15005774    -0.58815716     0.73967652
C      0.75843366    -0.52604725    -1.14884655
N      1.36148477    -1.05836903    -1.97969935
H      1.15953101     1.95938552    -0.05972187
H     -0.21496526     2.00100593    -1.18989706
H     -0.49474819     2.14015197     0.56212136
H      0.02645679     0.15379944     2.09150251
H      0.41619333    -1.42906398     1.40890195
H      2.46881419    -0.56060543     0.88057693
H     -1.88587676    -0.16984843    -1.22224482
      18
Molecule       8655 -1770.99110895   CCC(C)(C=O)C#C
C     -0.21960620     1.59193707     0.08836804
C     -0.00319830     0.07648819     0.02054846
C      0.69097358    -0.44250391    -1.26487322
C      0.00572905     0.03719605    -2.56838243
C      2.17067643    -0.01246164    -1.32490680
O      2.74726809     0.60431620    -0.47092091
C      0.73138578    -1.90779884    -1.25343189
C      0.80127299    -3.10847648    -1.24502750
H      0.72481806     2.13315340    -0.00127324
H     -0.90071336     1.94706635    -0.69094183
H     -0.66507188     1.85629029     1.05224998
H      0.60432157    -0.24198910     0.87270426
H     -0.96469403    -0.44078046     0.10822084
H      0.02304054     1.12748560    -2.64157601
H      0.51101335    -0.37757911    -3.44509546
H     -1.03424873    -0.29893273    -2.58902841
H      2.68614241    -0.34240439    -2.25446258
H      0.84809649    -4.16954929    -1.23204964
      17
Molecule       8656 -1687.45391089   CCC(C)(C=O)C#N
C     -0.10045132     1.53393590     0.11034820
C     -0.00086797     0.01410452    -0.04065382
C      0.74275009    -0.47269210    -1.32353740
C      2.21421037     0.00592107    -1.36057210
C      0.75351203    -2.00766689    -1.26975324
O      0.20838268    -2.74385478    -2.04130405
C      0.03281074    -0.01132745    -2.52095458
N     -0.52002717     0.39518204    -3.45008636
H      0.88129525     2.00133856     0.22698580
H     -0.59407628     1.98511805    -0.75515483
H     -0.68863938     1.77932237     0.99909135
H      0.52174601    -0.41571147     0.82268904
H     -1.00693479    -0.41903403    -0.04982510
H      2.74196758    -0.34768043    -0.46927752
H      2.72607760    -0.37920998    -2.24601396
H      2.26769755     1.09542571    -1.38458674
H      1.33606186    -2.39101356    -0.40085101
      16
Molecule       8657 -1584.50282487   CCC(O)(C=O)C#C
C     -0.26343983     1.61709858     0.04409995
C     -0.03929622     0.10319621     0.04225435
C      0.67027789    -0.40896238    -1.22841594
O      0.06718629     0.06660456    -2.43133424
C      2.13082639     0.09748383    -1.31298491
O      2.79149488     0.42201944    -0.36660880
C      0.75080527    -1.87354720    -1.23377460
C      0.81335393    -3.07439534    -1.25640196
H      0.68650779     2.15823172     0.05160326
H     -0.82858385     1.92965298    -0.83737020
H     -0.82354917     1.91337860     0.93549343
H      0.57006777    -0.19678935     0.90010232
H     -0.99564882    -0.42528435     0.12663304
H     -0.70048487    -0.48457617    -2.61682362
H      2.50889018     0.11850509    -2.35633279
H      0.86935106    -4.13538736    -1.27061814
      15
Molecule       8658 -1499.90701834   CCC(O)(C=O)C#N
C     -0.11294013     1.43301972     0.16678037
C     -0.10607912    -0.07259428    -0.10134944
C      0.77246158    -0.48931830    -1.29519028
O      2.15128858    -0.22080981    -1.10931348
C      0.71537771    -2.02603070    -1.50857073
O     -0.22983182    -2.70230990    -1.22440180
C      0.29521788     0.13647055    -2.54914106
N     -0.05845102     0.63954131    -3.52825362
H      0.88922254     1.80530340     0.40662530
H     -0.49203402     1.99359576    -0.69336154
H     -0.75264493     1.66078834     1.02329596
H      0.27635900    -0.61541740     0.76921776
H     -1.11751213    -0.44371242    -0.28956051
H      2.28792594     0.73281627    -1.11108419
H      1.65267387    -2.42732662    -1.94393995
      16
Molecule       8659 -1559.12885198   CNC(C)(C=O)C#N
C     -0.06478489     1.47701831     0.13703408
N      0.11100305     0.02973447     0.00792536
C      0.64974556    -0.46586052    -1.26585717
C      2.14236140    -0.19430150    -1.51661300
C      0.35716252    -1.99200871    -1.19032163
O      1.21477977    -2.82166107    -1.08117681
C     -0.16273120     0.06182716    -2.37424669
N     -0.78961768     0.44485479    -3.26624101
H      0.85535502     2.06399347    -0.00640877
H     -0.80642677     1.82084037    -0.58861784
H     -0.45174549     1.68643443     1.13745541
H      0.71025467    -0.31752943     0.74982858
H      2.73012099    -0.69607530    -0.74446367
H      2.45502124    -0.58833542    -2.48668199
H      2.34812411     0.87784314    -1.49429525
H     -0.72432798    -2.22958172    -1.17473459
      16
Molecule       8660 -1575.39954501   COC(C)(C=O)C#C
C     -0.30919236     1.30945827     0.27913308
O     -0.14414548    -0.08846653     0.09772805
C      0.59947982    -0.48047944    -1.05886792
C      0.06577228     0.09236371    -2.37672538
C      2.07588581    -0.07160928    -0.81459778
O      2.75678952     0.53860811    -1.59182079
C      0.59051575    -1.94459607    -1.07637584
C      0.65534182    -3.14397453    -1.10762294
H      0.64194605     1.85782461     0.22669881
H     -1.00187571     1.74338810    -0.45265346
H     -0.73021093     1.43581261     1.27879649
H      0.19339394     1.17599917    -2.41234993
H      0.62234901    -0.33386425    -3.21308598
H     -0.99150550    -0.15885448    -2.48643874
H      2.43960621    -0.39115766     0.18546096
H      0.68925102    -4.20551235    -1.13477730
      15
Molecule       8661 -1493.02072942   COC(C)(C=O)C#N
C      0.05142404     1.42917276     0.14091315
O      0.07119783     0.01284086     0.01932266
C      0.61952795    -0.51131410    -1.17131400
C      2.11174048    -0.22736123    -1.37185056
C      0.36510740    -2.03936727    -1.03020872
O      1.09320802    -2.88016756    -1.47052930
C     -0.16145470    -0.06112288    -2.35017369
N     -0.78716604     0.28718910    -3.25775031
H      1.06268102     1.84932134     0.20003261
H     -0.48567758     1.89509313    -0.69489303
H     -0.47690155     1.64407813     1.07118559
H      2.64383536    -0.47489896    -0.44989886
H      2.49270321    -0.86022014    -2.17549530
H      2.29149615     0.81832769    -1.62700328
H     -0.56071311    -2.25984040    -0.46288508
      14
Molecule       8662 -1399.78223497   OCC(O)(C=O)C#C
O      0.09144504     1.33463009     0.26629952
C      0.09879088    -0.06852559     0.07370753
C     -1.35497426    -0.58948287     0.04242449
O     -2.07886088    -0.06856448     1.15547635
C     -2.10464635    -0.03865772    -1.19076169
O     -1.65346281     0.80033632    -1.93092009
C     -1.41015248    -2.04410704     0.03445674
C     -1.43908598    -3.24273954    -0.04543734
H     -0.21612015     1.71350950    -0.56865015
H      0.62110325    -0.36137408    -0.84417731
H      0.61269808    -0.51077043     0.93044214
H     -1.68477483     0.80745824     1.30060095
H     -3.13721881    -0.42621943    -1.29636978
H     -1.46628407    -4.30389975    -0.09475918
      13
Molecule       8663 -1313.07799662   OCC(O)(C=O)C#N
O      0.14393401     1.19760887    -0.26524366
C     -0.01582039    -0.16035761     0.08672379
C     -1.52726214    -0.53390933     0.03070527
O     -2.06491200    -0.15012636    -1.20803928
C     -1.65942893    -2.06172255     0.15080830
O     -1.48653548    -2.66225312     1.17258052
C     -2.21197443     0.14995788     1.15003558
N     -2.70789481     0.74718394     2.00601253
H     -0.13492616     1.74064768     0.48258825
H      0.50882576    -0.74227515    -0.67660854
H      0.39390508    -0.40501082     1.07257491
H     -1.63934371     0.69029833    -1.43563450
H     -1.88407678    -2.54302725    -0.82316512
      16
Molecule       8664 -1558.98640734   CC(CO)(C=O)C=O
C     -0.34755120     1.61195930    -0.09500014
C     -0.03652597     0.10787000    -0.00544564
C      0.85422291    -0.26001627     1.18028395
O      0.13602846     0.08361567     2.35623224
C     -1.34494223    -0.69555116     0.08929628
O     -2.39994138    -0.32180448    -0.34759703
C      0.62347452    -0.33308305    -1.31511120
O      1.62313194    -0.99867616    -1.38681139
H      0.55881681     2.18445661    -0.31467543
H     -1.08858587     1.80145692    -0.87397661
H     -0.75360083     1.95530995     0.85806408
H      1.08351146    -1.33422326     1.14265586
H      1.80903006     0.27899121     1.10736435
H      0.65736834    -0.17907946     3.12029580
H     -1.23267639    -1.69100894     0.57001328
H      0.09258838     0.02419451    -2.22399716
      18
Molecule       8665 -1745.17662441   CCC(C)(C=O)C=O
C     -0.47850353     1.53305874     0.00936971
C     -0.17874871     0.03687899    -0.13344524
C      0.76208352    -0.36143749    -1.29965513
C      0.24446245     0.12457506    -2.67218847
C      2.15187681     0.21943610    -1.06497227
O      3.09145112    -0.41646106    -0.65986562
C      0.89850713    -1.88543580    -1.36819428
O      0.22523067    -2.66190530    -0.74563214
H      0.42291898     2.12377942     0.20135394
H     -0.96345061     1.94237864    -0.88186921
H     -1.15673385     1.69501097     0.85224175
H      0.25509540    -0.34567035     0.79652839
H     -1.11062127    -0.51999701    -0.27462329
H      0.32171137     1.21240696    -2.75815078
H      0.82239693    -0.31351882    -3.49309787
H     -0.80442268    -0.15480005    -2.80721927
H      2.25036060     1.30503685    -1.29355263
H      1.66838563    -2.23640268    -2.08899716
      16
Molecule       8666 -1559.79463953   CCC(O)(C=O)C=O
C      0.45930812    -0.83709972     1.28110851
C      0.01666720    -0.09518129     0.01822159
C      0.87366987    -0.40803446    -1.21978869
O      2.26845116    -0.20255099    -1.04285971
C      0.74774699    -1.89100384    -1.60954575
O     -0.29370221    -2.48551153    -1.64958547
C      0.39762016     0.42470880    -2.42693155
O     -0.73307399     0.78294293    -2.60774259
H      0.34286458    -1.91907248     1.16867254
H      1.50833047    -0.63471436     1.51571391
H     -0.14652126    -0.52508351     2.13621843
H     -1.01443713    -0.34386737    -0.24583300
H      0.03990815     0.98960098     0.18376213
H      2.40534404     0.67603668    -0.67293099
H      1.72471937    -2.35907721    -1.85494281
H      1.23022460     0.68166370    -3.11969915
      17
Molecule       8667 -1619.93828459   CNC(C)(C=O)C=O
C     -0.26425112     1.51536362     0.09687878
N     -0.00058740     0.07532124     0.03938597
C      0.57400555    -0.42513797    -1.20129690
C     -0.10614711     0.11257365    -2.47207376
C      2.09208523    -0.16568135    -1.30285882
O      2.73698050     0.30889477    -0.40506498
C      0.43042477    -1.96150368    -1.19141866
O      0.66533581    -2.66616918    -2.13672766
H      0.60109836     2.14597000    -0.15582808
H     -1.09031628     1.77574712    -0.57028449
H     -0.57740192     1.76334109     1.11454563
H      0.65850436    -0.14147288     0.78265847
H      0.11765425     1.16946587    -2.63641062
H      0.24313253    -0.46076759    -3.33311826
H     -1.19001533    -0.00756452    -2.39392572
H      2.55716537    -0.47591506    -2.26288745
H      0.09148674    -2.36370726    -0.21258293
      16
Molecule       8668 -1552.35614229   COC(C)(C=O)C=O
C     -0.22588924     1.27777369    -0.21051374
O      0.01186187    -0.11337976    -0.08076170
C      0.77846030    -0.50979509     1.04512253
C      2.14126614     0.16554672     1.20507341
C     -0.08002632    -0.34621686     2.31491541
O      0.35547308    -0.10875022     3.40774068
C      0.97359618    -2.02620434     0.82724084
O      1.75150309    -2.69892318     1.44387098
H      0.69305368     1.83248689    -0.43677622
H     -0.92315466     1.39554818    -1.04256296
H     -0.67942647     1.70902665     0.69347792
H      2.04003685     1.20664482     1.51815935
H      2.69814505    -0.37089867     1.97473038
H      2.69827331     0.11994063     0.26558419
H     -1.16775720    -0.47537072     2.11788121
H      0.31547294    -2.43127687     0.03025281
      14
Molecule       8669 -1375.39847203   OCC(O)(C=O)C=O
O      0.01645660     1.32859331     0.40855617
C     -0.04394157    -0.08560875     0.41891445
C     -1.49462275    -0.52877802     0.11814851
O     -2.40008946     0.18802679     0.93929448
C     -1.86786767    -0.20191812    -1.33791317
O     -1.22160690     0.53988104    -2.03694678
C     -1.66148589    -2.00944539     0.39958078
O     -1.45486885    -2.85752897    -0.43007643
H     -0.08683600     1.58568822    -0.51895624
H      0.64209419    -0.54168382    -0.30379040
H      0.23771372    -0.40718551     1.42616232
H     -1.98404343     1.05565278     1.06974398
H     -2.82728405    -0.63464993    -1.68246757
H     -1.97531724    -2.24066514     1.43986009
      18
Molecule       8670 -1706.17063582   CC(CO)(CO)C#C
C      0.01024230     1.59256813    -0.01372579
C      0.00316283     0.05164894    -0.01316026
C      0.70731644    -0.45514466     1.27123390
O      0.54646795    -1.84798836     1.47489614
C     -1.46279719    -0.48273191    -0.04042737
O     -2.14083088    -0.25346523     1.17861914
C      0.70582291    -0.48736410    -1.17828613
C      1.27697989    -0.98267416    -2.11495738
H      1.01963785     1.98618069     0.13896541
H     -0.36340834     1.98079067    -0.96484289
H     -0.63696781     1.95593052     0.78946250
H      1.76742420    -0.16774978     1.24039989
H      0.24837030     0.03247113     2.13540688
H      0.93687967    -2.29533307     0.71442380
H     -2.01866711     0.04566972    -0.82125357
H     -1.45267748    -1.54781951    -0.29655293
H     -1.84561958    -0.93672739     1.79070285
H      1.77922810    -1.39450627    -2.95544357
      17
Molecule       8671 -1623.30612791   CC(CO)(CO)C#N
C     -0.03063252     1.58976879     0.02966614
C     -0.02163401     0.04954715     0.04293727
C      0.74298070    -0.49069182     1.28173359
O      2.08301981    -0.05803949     1.33807526
C     -1.46838635    -0.51433475     0.03495840
O     -2.21699911    -0.10411590    -1.08636679
C      0.66162103    -0.45379439    -1.15937791
N      1.19374414    -0.87773720    -2.09518007
H      0.98862316     1.97874275     0.03156366
H     -0.56614834     1.96207876    -0.84485904
H     -0.54086666     1.95201400     0.92795258
H      0.25532517    -0.09765749     2.17987005
H      0.66731153    -1.58777179     1.30868387
H      2.56775920    -0.48553581     0.62261358
H     -1.43449153    -1.61023515     0.12376664
H     -1.99084480    -0.12160434     0.91344157
H     -1.84876197    -0.53293270    -1.86747386
      22
Molecule       8672 -2078.22602007   CCC(C)(CC)C#C
C     -0.08222138     1.54440892     0.15136884
C      0.04291717     0.02261716     0.04881225
C      0.72172421    -0.51211793    -1.24544369
C      0.78177746    -2.05626625    -1.16999353
C     -0.01914966    -0.05381326    -2.53851389
C     -1.49455687    -0.45413989    -2.64284294
C      2.09679483    -0.00203134    -1.31627024
C      3.22483266     0.41078142    -1.38234943
H      0.89416245     2.02551859     0.04148229
H     -0.74736123     1.95521448    -0.61477843
H     -0.49128831     1.82881612     1.12575522
H      0.62165095    -0.34933486     0.90209467
H     -0.94821302    -0.43900148     0.12808394
H     -0.22134437    -2.48034391    -1.06712713
H      1.24432258    -2.47389011    -2.06893459
H      1.37343339    -2.37438267    -0.30715981
H      0.06843806     1.03432878    -2.62027363
H      0.52980249    -0.46239956    -3.39465459
H     -1.63154537    -1.53924495    -2.61282463
H     -2.09803760    -0.01860200    -1.84040982
H     -1.91015753    -0.10021551    -3.59153597
H      4.22103590     0.77384954    -1.43937194
      21
Molecule       8673 -1998.04662518   CCC(C)(CC)C#N
C      0.13837262     1.55306220     0.06275499
C     -0.03020939     0.03333938    -0.00843272
C     -1.49508873    -0.49141872    -0.02348704
C     -2.26274660     0.03458576    -1.25650012
C     -1.45924737    -2.04702494    -0.00621562
C     -2.81723244    -2.74956215     0.06705304
C     -2.17517503    -0.02298547     1.19668014
N     -2.70407145     0.34133114     2.15849666
H      1.19926374     1.80913865     0.13821320
H     -0.25566478     2.05445528    -0.82592002
H     -0.36882695     1.96772994     0.93921432
H      0.45743730    -0.35504843    -0.91095659
H      0.48287148    -0.42596739     0.84405872
H     -1.76436401    -0.30888925    -2.16889634
H     -3.29292849    -0.32656060    -1.26888998
H     -2.29510575     1.12573668    -1.27056212
H     -0.92246424    -2.36413750    -0.90871035
H     -0.84574558    -2.35989008     0.84624190
H     -2.67555443    -3.83157138     0.14413419
H     -3.38564792    -2.42353799     0.94340788
H     -3.42724361    -2.56306337    -0.82148791
      20
Molecule       8674 -1891.21251057   CCC(C)(CO)C#C
C      0.11878906     1.56118451     0.02382611
C      0.00722869     0.03558739    -0.00435128
C     -1.44076865    -0.53251524     0.01771705
C     -1.37604943    -2.07740371     0.01631488
C     -2.20933888    -0.05214419     1.27089372
O     -1.46337907    -0.42516789     2.41960305
C     -2.18582561    -0.07417161    -1.15866428
C     -2.80624514     0.29729504    -2.11985219
H      1.16298679     1.86743687    -0.09235792
H     -0.45787928     2.01788939    -0.78642732
H     -0.23743275     1.97320064     0.97293945
H      0.49695583    -0.35074066    -0.90523805
H      0.53506157    -0.38793171     0.85528824
H     -0.89264351    -2.42596872     0.93190748
H     -2.38020097    -2.50841081    -0.03422024
H     -0.80842250    -2.43804392    -0.84568639
H     -2.34947234     1.03620990     1.22056317
H     -3.20658415    -0.51628723     1.27113508
H     -1.95478958    -0.15264044     3.19933427
H     -3.35021520     0.62242248    -2.97195187
      19
Molecule       8675 -1811.37510834   CCC(C)(CO)C#N
C     -0.02892734     1.55914452    -0.10282060
C      0.00819592     0.03417131     0.02551005
C      0.71185949    -0.50698590     1.29666184
C      0.02969590    -0.03538762     2.59781343
C      0.71863370    -2.06342856     1.24721821
O      1.39215896    -2.65642290     2.33353797
C      2.12133557    -0.08113803     1.30395691
N      3.24270307     0.20306103     1.31369226
H      0.98050008     1.98179476    -0.08810862
H     -0.49836951     1.84705770    -1.04782186
H     -0.60219614     2.02307783     0.70485511
H     -1.01352639    -0.36512049     0.02874156
H      0.50739884    -0.39143409    -0.85285410
H     -1.03778266    -0.27465434     2.55333193
H      0.46506770    -0.55413712     3.45372032
H      0.13779746     1.04062961     2.74668371
H     -0.31920892    -2.40792852     1.30334048
H      1.13305933    -2.39084799     0.28263468
H      2.33057201    -2.44803022     2.25382133
      20
Molecule       8676 -1869.27289700   CCC(C)(NC)C#N
C      0.14307720     1.52985531     0.06239443
C     -0.04256358     0.01344292    -0.01551557
C     -1.50966603    -0.49468972    -0.02510220
C     -2.28987669     0.05690208    -1.24265159
N     -1.44408736    -1.96268291     0.03843465
C     -2.71020789    -2.68931853     0.05129228
C     -2.17881140    -0.02696590     1.20991791
N     -2.70756322     0.36198282     2.16109630
H      1.20755417     1.77167435     0.13130701
H     -0.25177726     2.04119489    -0.82030378
H     -0.35119170     1.94529091     0.94568912
H      0.42973455    -0.37180125    -0.92888210
H      0.45719208    -0.47321056     0.82714568
H     -1.78672789    -0.25559910    -2.16382411
H     -3.31406301    -0.32117412    -1.25987692
H     -2.33942067     1.14804488    -1.22754040
H     -0.86191642    -2.28396941    -0.72782058
H     -2.49502263    -3.75652614     0.15438631
H     -3.29493452    -2.38380700     0.92423733
H     -3.33821198    -2.55494417    -0.84357669
      20
Molecule       8677 -1884.58412805   CCC(C)(OC)C#C
C     -0.06350801     1.56103807    -0.09361338
C     -0.06724212     0.03519348     0.00245697
C      0.72908137    -0.52489006     1.21019068
C      0.70902975    -2.06717312     1.19786347
O      2.06922532    -0.00890336     1.24361569
C      2.93798885    -0.39925114     0.20122536
C      0.11893415    -0.05743820     2.46413892
C     -0.41528643     0.29423343     3.48103871
H      0.95544600     1.94846596    -0.17488733
H     -0.62820883     1.89349383    -0.96973661
H     -0.51793613     2.00845533     0.79485319
H     -1.09429182    -0.33748277     0.08367162
H      0.34395938    -0.40408274    -0.91415491
H      1.07814624    -2.45968289     0.24622696
H      1.32795215    -2.45736514     2.00955007
H     -0.31324746    -2.42650341     1.33806108
H      3.14312515    -1.47820338     0.20098248
H      2.56855147    -0.11460998    -0.79372775
H      3.87817677     0.12830660     0.38070886
H     -0.87513681     0.61291431     4.38377578
      19
Molecule       8678 -1804.63063656   CCC(C)(OC)C#N
C      0.04151430     1.56296727    -0.07916699
C     -0.03937725     0.03661183     0.00203981
C     -1.48285273    -0.51384395     0.07483203
C     -2.24311097    -0.01477155     1.31821393
O     -2.10157324    -0.11860668    -1.14019822
C     -3.42770303    -0.56709006    -1.36455265
C     -1.40254923    -1.99939364     0.13203354
N     -1.34755038    -3.15321044     0.17262123
H      1.08004318     1.87141113    -0.22955665
H     -0.55122613     1.93835479    -0.91633220
H     -0.31306721     2.04414832     0.83712199
H      0.42692790    -0.40582050    -0.88357342
H      0.51155878    -0.33415136     0.87281293
H     -2.41224508     1.06098549     1.23436657
H     -3.20795601    -0.51423431     1.42693811
H     -1.66018683    -0.21391664     2.22126261
H     -3.67847090    -0.27260151    -2.38562066
H     -3.50658539    -1.65890305    -1.27947529
H     -4.14662573    -0.10184895    -0.67801856
      20
Molecule       8679 -1875.24929719   CCC(N)(CC)C#N
C      0.12468572     1.55439961     0.05189692
C     -0.01237017     0.03113806     0.03464643
C     -1.47438333    -0.49923496    -0.03931545
N     -2.23372645    -0.02813181    -1.20951955
C     -1.45576112    -2.05048527    -0.05664424
C     -2.83309230    -2.71308918    -0.01449533
C     -2.19419898    -0.03788339     1.16677730
N     -2.72280082     0.33255511     2.12541776
H      1.17788631     1.84120801     0.11837276
H     -0.27911491     2.00908176    -0.85863424
H     -0.39621214     1.99061654     0.90982291
H      0.51823757    -0.38452708    -0.83157447
H      0.46581909    -0.39098638     0.92607644
H     -2.31793473     0.98336861    -1.19704019
H     -1.71937792    -0.27305250    -2.05186723
H     -0.92352580    -2.34496895    -0.97072193
H     -0.84246853    -2.39460204     0.78304526
H     -2.73259130    -3.80028434    -0.08246266
H     -3.35330605    -2.48125334     0.91969569
H     -3.45678965    -2.36745199    -0.84161324
      19
Molecule       8680 -1753.44594420   CCC(N)(CN)C#N
C     -0.13702652     1.56449766     0.04449890
C      0.04543978     0.04608196    -0.00588956
C      0.80448943    -0.47017178    -1.24895405
N      2.14049843     0.13135049    -1.31295001
C      0.84741735    -2.02629168    -1.24001400
N      1.61793533    -2.51275936    -2.38185371
C      0.06926990    -0.07017525    -2.47256279
N     -0.52249840     0.18042962    -3.43340745
H      0.82584151     2.07865203     0.00274295
H     -0.73920240     1.91454915    -0.79910564
H     -0.64739817     1.85517587     0.96726071
H      0.60771834    -0.29687773     0.87296402
H     -0.92917751    -0.45269233     0.03538513
H      2.58802923     0.00758233    -0.40785022
H      2.68544230    -0.41177199    -1.98063781
H      1.36460708    -2.32684555    -0.32163725
H     -0.18115762    -2.41727925    -1.18379209
H      1.86056165    -3.48919072    -2.25920196
H      1.06436034    -2.44892062    -3.23122070
      18
Molecule       8681 -1688.80619379   CCC(N)(CO)C#N
C     -0.16507958     1.60566819     0.01176844
C     -0.01448772     0.08292157    -0.00773655
C      0.76876608    -0.46791042    -1.21884469
N      2.12011543     0.10225103    -1.25707182
C      0.78691034    -2.02356834    -1.18573094
O      1.54837402    -2.56174896    -2.24651167
C      0.08523156    -0.09214667    -2.47781520
N     -0.45815436     0.11840732    -3.47625750
H      0.80974953     2.09793786    -0.00882246
H     -0.73375854     1.95390638    -0.85559723
H     -0.69667764     1.92292503     0.91336171
H      0.51356249    -0.25707468     0.89303344
H     -1.00057723    -0.39429433     0.01215557
H      2.55309392    -0.03797643    -0.34732212
H      2.66979962    -0.43546809    -1.92367948
H      1.28243305    -2.33451673    -0.25981649
H     -0.23990129    -2.41656169    -1.17570003
H      1.05322718    -2.43251999    -3.06426961
      20
Molecule       8682 -1894.30926980   CCC(O)(CC)C#C
C     -0.08667198     1.62891626     0.00006509
C      0.00399629     0.10205372    -0.01767557
C      0.74041123    -0.49796777     1.19832595
O     -0.03113077    -0.11735016     2.34667518
C      0.84585898    -2.04489322     1.11166010
C     -0.50023196    -2.77334313     1.08749863
C      2.10280861     0.04952238     1.31020354
C      3.22653761     0.45809362     1.44075407
H      0.90712489     2.08475557    -0.03269444
H     -0.65417126     1.98948088    -0.86313559
H     -0.58700397     1.97171803     0.90876050
H     -1.00376127    -0.32464446    -0.02650481
H      0.51020597    -0.24213850    -0.92635332
H      0.50823630    -0.27873704     3.12819090
H      1.44355023    -2.30251799     0.22976529
H      1.42728980    -2.37911064     1.97990566
H     -1.13447131    -2.43475071     1.91085639
H     -1.04245643    -2.60864752     0.15194056
H     -0.34816872    -3.85184893     1.19145681
H      4.21433284     0.83370068     1.54799379
      19
Molecule       8683 -1811.16489267   CCC(O)(CC)C#N
C      0.00762172     1.55816126     0.13893466
C     -0.02253526     0.03803139    -0.02612088
C      0.72458887    -0.47807015    -1.27946657
O      2.07719505    -0.02212077    -1.29340110
C      0.65809531    -2.02200972    -1.36453497
C      1.38620631    -2.61438188    -2.57196918
C      0.10128578     0.10211123    -2.48947650
N     -0.43491676     0.52938877    -3.41900418
H      1.03616031     1.92731249     0.14816507
H     -0.51963273     2.05407726    -0.68120307
H     -0.47380152     1.85048489     1.07621408
H      0.44611198    -0.44769094     0.84065182
H     -1.05576637    -0.32490188    -0.06265429
H      2.50543171    -0.38866020    -0.51093705
H      1.09337239    -2.40656804    -0.43207005
H     -0.39467537    -2.32580855    -1.36260185
H      0.91816688    -2.29779021    -3.50859171
H      2.42997822    -2.29133883    -2.59272685
H      1.36237866    -3.70696629    -2.53444729
      18
Molecule       8684 -1688.53887476   CCC(O)(CN)C#N
C      0.03038790     1.51365444     0.17365421
C     -0.05203951    -0.00164300    -0.02251019
C      0.70202686    -0.52229367    -1.26722096
O      2.08621007    -0.17824798    -1.22141304
C      0.67084524    -2.05870281    -1.32625455
N      1.34349939    -2.53067870    -2.52668681
C      0.08858310     0.05060838    -2.48969236
N     -0.39982336     0.57227152    -3.39799655
H      1.06606004     1.84091381     0.31321857
H     -0.39174359     2.05212590    -0.68049556
H     -0.52571487     1.81282263     1.06608523
H      0.37853833    -0.51472487     0.84421808
H     -1.09977335    -0.31343648    -0.09969499
H      2.17856798     0.76539696    -1.38893834
H      1.11127252    -2.40912183    -0.37745896
H     -0.37341673    -2.38655649    -1.34842366
H      2.32305414    -2.27011232    -2.48553662
H      1.29702233    -3.54160717    -2.58505181
      18
Molecule       8685 -1708.76538747   CCC(O)(CO)C#C
C     -0.21488125     1.52781434     0.00618608
C      0.05941087     0.02588710    -0.06814943
C      0.79048312    -0.54258098     1.16320817
O     -0.03652073    -0.24515664     2.30835495
C      0.90387458    -2.08766905     1.07543657
O     -0.37191733    -2.68195986     1.10448316
C      2.12455196     0.03814634     1.32768871
C      3.23444589     0.47010988     1.49503807
H      0.71657850     2.09821978     0.07646496
H     -0.74913949     1.86335664    -0.88757642
H     -0.82469235     1.76650675     0.88058998
H     -0.87504646    -0.53511553    -0.16492957
H      0.66528638    -0.21006046    -0.94996120
H      0.52744361    -0.26125293     3.08943135
H      1.38842997    -2.37982333     0.13891836
H      1.53720579    -2.43678224     1.90716994
H     -0.84009941    -2.24389718     1.82821036
H      4.21102835     0.86588840     1.63080807
      17
Molecule       8686 -1626.94191777   CCC(O)(CO)C#N
C     -0.00279053     1.57803306     0.09584896
C     -0.04774224     0.05102249     0.00322961
C      0.69113772    -0.51362159    -1.21758706
O      2.03962382    -0.09804330    -1.16268164
C      0.64618919    -2.05869317    -1.25846042
O      1.49109897    -2.54616719    -2.28680181
C      0.06944018    -0.02721392    -2.48324148
N     -0.39769529     0.28759160    -3.49309896
H      1.03006639     1.93180551     0.12930351
H     -0.49463809     2.04178917    -0.76474023
H     -0.51424588     1.91878307     1.00019303
H      0.42515475    -0.39397186     0.88567136
H     -1.08521584    -0.30149229    -0.02551294
H      2.52429306    -0.69817767    -1.74862961
H      1.05973607    -2.43183460    -0.31728173
H     -0.38591460    -2.41653448    -1.36224487
H      1.05596686    -2.38842363    -3.13353167
      19
Molecule       8687 -1748.22757545   CNC(C)(CN)C#N
C     -0.18888275     1.44808566     0.04609870
N      0.01485022     0.00313836    -0.03528194
C      0.74196523    -0.50879887    -1.20636436
C      2.21565146    -0.05449132    -1.30053248
C      0.66733722    -2.07056537    -1.13698350
N     -0.66120516    -2.64997269    -1.12574140
C      0.02677628    -0.08032406    -2.42468630
N     -0.51469803     0.22210552    -3.40004142
H      0.73506979     2.04731776     0.06006871
H     -0.79345322     1.77852716    -0.80331012
H     -0.74824037     1.66839457     0.95939100
H      0.50313019    -0.32339767     0.79320513
H      2.76223699    -0.41952039    -0.42454313
H      2.69528014    -0.45711033    -2.19721630
H      2.29955100     1.03404591    -1.33328747
H      1.23766758    -2.48754883    -1.97272974
H      1.19368430    -2.36002245    -0.21678844
H     -1.22950248    -2.14298575    -0.45186572
H     -1.10409735    -2.51448049    -2.03025055
      18
Molecule       8688 -1682.20165663   CNC(C)(CO)C#N
C     -0.00679373     1.46321784    -0.11665974
N      0.03335669     0.00939919     0.02898764
C      0.66729246    -0.51096723     1.24327928
C      0.02785971    -0.06729138     2.57772377
C      0.64454927    -2.06475655     1.13195297
O      1.30271436    -2.70939140     2.19599676
C      2.09156596    -0.11373760     1.23920510
N      3.21822030     0.14321403     1.27125847
H      1.01534987     1.85237678    -0.14876913
H     -0.48308109     1.70324943    -1.07102113
H     -0.54972055     1.99427371     0.68048964
H     -0.90821717    -0.36728084    -0.01740363
H     -1.03877391    -0.31583173     2.56111957
H      0.49283828    -0.59874257     3.41050486
H      0.13393761     1.00699948     2.74122255
H     -0.40190142    -2.38797159     1.17487473
H      1.04929180    -2.34171767     0.15049865
H      2.24938007    -2.55270673     2.10063865
      18
Molecule       8689 -1681.38401179   COC(C)(CN)C#N
C     -0.13798291     1.37662744     0.03577832
O      0.02813355    -0.03071368    -0.02978373
C      0.69100473    -0.55636554    -1.17299472
C      2.16795191    -0.13098147    -1.23708407
C      0.56951440    -2.08431346    -1.02236041
N     -0.83001265    -2.47710178    -0.98426913
C      0.00368086    -0.11815444    -2.41548166
N     -0.48678153     0.27424197    -3.38531812
H      0.81936693     1.90206717     0.14561827
H     -0.66004985     1.76442595    -0.84791031
H     -0.74558932     1.56878635     0.92236386
H      2.66001239    -0.40744984    -0.30078769
H      2.67170339    -0.63222990    -2.06765599
H      2.26953324     0.94566486    -1.38617008
H      1.04975951    -2.55760301    -1.88483262
H      1.15482076    -2.34994722    -0.12573915
H     -0.91386889    -3.48560472    -0.92558305
H     -1.26559003    -2.08251362    -0.15764007
      18
Molecule       8690 -1700.68369302   COC(C)(CO)C#C
C     -0.03817228     1.38611703     0.07399607
O     -0.14117027    -0.01297345    -0.14058909
C      0.64132136    -0.57381288    -1.21141782
C      0.58102428    -2.09054102    -0.98711737
C     -0.02849062    -0.18827553    -2.55684063
O     -1.39662379    -0.52587200    -2.54788118
C      2.03066743    -0.10380026    -1.19606341
C      3.16975548     0.28034496    -1.22065601
H      0.99397790     1.68669870     0.28658659
H     -0.40577634     1.97301344    -0.77897049
H     -0.66358106     1.60457993     0.94266239
H     -0.45315574    -2.42667672    -1.08354057
H      1.19294167    -2.60720235    -1.73035130
H      0.95147848    -2.33328905     0.01051977
H      0.12754702     0.88439441    -2.74595620
H      0.44779514    -0.73873356    -3.37343647
H     -1.72593861    -0.26238804    -1.67855643
H      4.17918716     0.61134636    -1.23617099
      17
Molecule       8691 -1617.36486826   COC(C)(CO)C#N
C     -0.08838362     1.37628782     0.06740828
O      0.04226678    -0.03423236    -0.01634667
C      0.73267365    -0.54274740    -1.13919743
C      2.19453376    -0.08298725    -1.23236399
C      0.65328271    -2.08456367    -0.97584737
O      1.22435336    -2.77705948    -2.06017775
C      0.01544057    -0.19284148    -2.39514996
N     -0.55125850     0.04006750    -3.37574598
H      0.87933008     1.87349112     0.20873445
H     -0.57742106     1.79000503    -0.82448768
H     -0.71566888     1.57167289     0.93912774
H      2.67146184    -0.23946567    -0.26042926
H      2.71069497    -0.68596650    -1.98226308
H      2.28225504     0.96961452    -1.50855099
H      1.22875574    -2.34933170    -0.08453908
H     -0.39571600    -2.35450304    -0.80084535
H      0.64187958    -2.67964681    -2.82214401
      16
Molecule       8692 -1500.82882975   NC(CO)(CO)C#N
N     -0.14131027     1.44627789     0.06978103
C     -0.03584484    -0.01860287    -0.03297936
C     -1.46837584    -0.58380305     0.10102860
O     -2.08755874    -0.13906744     1.27717235
C      0.64828916    -0.49528735    -1.34158968
O      1.93509534     0.06286830    -1.49482668
C      0.79913873    -0.49236339     1.08821880
N      1.52198500    -0.89122144     1.89674768
H      0.79053391     1.85142819     0.05335295
H     -0.61317310     1.79041875    -0.76450075
H     -2.02492958    -0.27925700    -0.80353910
H     -1.44530205    -1.67731816     0.12557521
H     -1.83732762     0.79151573     1.37169712
H      0.66540197    -1.59405791    -1.37886453
H      0.05166747    -0.13666467    -2.18750745
H      2.52253017    -0.36171244    -0.85843510
      18
Molecule       8693 -1631.12615091   NCC(N)(CN)C#N
N      0.18034815     1.45819719     0.07152954
C      0.03077450     0.01636664    -0.01240724
C     -1.42913319    -0.51857487    -0.09442557
N     -2.07195325     0.05900171    -1.28064389
C     -1.44770391    -2.07094191    -0.07834856
N     -2.81764305    -2.55923903    -0.22421535
C     -2.16557523    -0.04792363     1.09811882
N     -2.71948534     0.28059352     2.05816746
H     -0.40859990     1.89223328    -0.63453221
H     -0.16616070     1.78810530     0.96809310
H      0.54430107    -0.34310409    -0.91505355
H      0.53257769    -0.44604503     0.84367324
H     -1.51395589    -0.19729047    -2.09286234
H     -2.96991935    -0.40537392    -1.40289440
H     -0.86656353    -2.40955091    -0.94413437
H     -0.92940252    -2.43050776     0.82523631
H     -2.82077104    -3.54586567    -0.45753905
H     -3.31767680    -2.46354875     0.65490375
      17
Molecule       8694 -1566.20025619   NCC(N)(CO)C#N
N     -0.07057343     1.45764221    -0.16071692
C     -0.03245531     0.01426923    -0.00787780
C      0.78272547    -0.52390171     1.20369657
N      0.21583907     0.03440858     2.43763110
C      0.82098939    -2.07568161     1.20349074
O      1.49531717    -2.58641394     2.33551673
C      2.17931102    -0.05597403     1.09139146
N      3.28857776     0.25034733     0.98069242
H     -0.28740301     1.87991998     0.73832174
H      0.84913991     1.80227037    -0.42120805
H     -1.05861211    -0.35778637     0.11726265
H      0.35709971    -0.43321662    -0.92789270
H     -0.75822595    -0.25585387     2.49700753
H      0.68526800    -0.39566089     3.23119596
H     -0.21015024    -2.44019951     1.26707955
H      1.25583029    -2.44588672     0.26387967
H      2.43918824    -2.42782681     2.21750463
      17
Molecule       8695 -1568.41222707   NCC(O)(CN)C#N
N     -0.18923818     1.41134726     0.16680375
C      0.07784372    -0.00978522    -0.05850246
C      0.86126812    -0.55003512     1.16297950
O      0.19175916    -0.16760443     2.34456629
C      0.95449414    -2.07963240     1.15653061
N      1.71475828    -2.53228420     2.31242261
C      2.22230287     0.05709292     1.12995330
N      3.23719068     0.60379043     1.04530792
H      0.62936748     1.96924513    -0.05610788
H     -0.95135716     1.73826926    -0.41453709
H     -0.88002676    -0.53796630    -0.08902208
H      0.62585093    -0.23429682    -0.98428845
H     -0.15330987     0.72191126     2.15202103
H     -0.08323490    -2.45126714     1.10836728
H      1.46862411    -2.40190010     0.24405427
H      1.22451878    -2.26688046     3.16050790
H      1.79532068    -3.54287449     2.31015486
      16
Molecule       8696 -1504.34727534   NCC(O)(CO)C#N
N     -0.20871077     1.39867928     0.24749063
C      0.07827896    -0.00441389    -0.05591571
C      0.88806701    -0.59048051     1.12383824
O      0.23998281    -0.27566452     2.33816165
C      0.98823640    -2.12274280     1.06909025
O      1.66650509    -2.63572240     2.18681279
C      2.24701636     0.01699657     1.10439436
N      3.27507849     0.54226228     1.05044682
H      0.59216781     1.98432351     0.03160074
H     -0.99250990     1.73862661    -0.29648358
H     -0.87141274    -0.54646009    -0.10011027
H      0.61486734    -0.17163350    -1.00000389
H     -0.12545956     0.61597717     2.19870629
H     -0.04064582    -2.50885294     0.99531690
H      1.54293324    -2.43578342     0.17939581
H      1.23736657    -2.26192758     2.96613730
      16
Molecule       8697 -1520.30735118   OCC(O)(CO)C#C
O      0.07395227     1.45425133     0.00333370
C      0.01249011     0.04299198    -0.00669939
C     -1.43924915    -0.50340109     0.00094653
O     -1.39279314    -1.92140378    -0.02109273
C     -2.20069636    -0.03605152     1.26638506
O     -1.70269200    -0.71887358     2.41160669
C     -2.13290090    -0.00834379    -1.19039050
C     -2.66784370     0.47549684    -2.15270907
H     -0.36336204     1.76224492    -0.79977594
H      0.53565985    -0.39950587    -0.86439166
H      0.51853066    -0.30124170     0.90193383
H     -1.33794833    -2.17865433     0.91124446
H     -2.12308162     1.05088498     1.36628555
H     -3.25242526    -0.31675330     1.17208792
H     -0.92018794    -0.25468429     2.72552376
H     -3.15927086     0.87022570    -3.00809770
      15
Molecule       8698 -1439.55315761   OCC(O)(CO)C#N
O      0.92602032    -0.08437295    -0.36763487
C     -0.20591960     0.54718597     0.17681659
C     -1.44033296    -0.37102454     0.05455384
O     -1.58226840    -0.67247602    -1.32119335
C     -1.26262381    -1.68860131     0.84203845
O     -2.24220196    -2.63185557     0.43670969
C     -2.65157894     0.32308106     0.55511432
N     -3.60377018     0.82944760     0.97137845
H      0.68306346    -0.33618199    -1.26785050
H      0.00252068     0.75511182     1.23054144
H     -0.43237605     1.49968961    -0.32283867
H     -2.05237355    -1.52012730    -1.35483366
H     -0.28982216    -2.10432228     0.57263610
H     -1.28642939    -1.50025179     1.92193479
H     -3.08341542    -2.39028706     0.84250205
      18
Molecule       8699 -1680.96044290   CC(CO)(CO)C=O
C      0.03519333     1.53818326    -0.04748615
C     -0.00616012    -0.00228316     0.04325081
C      0.69203169    -0.49730608     1.32933833
O      2.03312184    -0.07457553     1.43077444
C     -1.46165923    -0.50243292     0.03340082
O     -2.11134301    -0.00386574    -1.12581552
C      0.70575250    -0.55250162    -1.18569649
O      1.80737668    -1.05550612    -1.17722781
H      1.06131348     1.88848184     0.07960719
H     -0.36076232     1.89444558    -1.00102372
H     -0.57738032     1.96916505     0.75200369
H      0.16663814    -0.08989143     2.20102821
H      0.61254285    -1.59543034     1.38114596
H      2.48496461    -0.47897087     0.67725303
H     -1.47801110    -1.60395163     0.05379319
H     -1.95667114    -0.14833810     0.95211339
H     -3.00046343    -0.36829582    -1.15768036
H      0.14040776    -0.45068475    -2.13381260
      22
Molecule       8700 -2053.02335727   CCC(C)(CC)C=O
C     -0.00328611     1.59481638     0.27120899
C      0.00919105     0.08753857    -0.00636983
C      0.76893424    -0.36677311    -1.27397038
C      2.22641033     0.12667912    -1.29453673
C      0.71821036    -1.92732114    -1.31934480
C      1.32304104    -2.61970957    -2.54734263
C      0.05955199     0.14077286    -2.52650184
O     -1.09786431     0.47209434    -2.58337943
H      0.99848416     1.98956074     0.46655369
H     -0.43421327     2.14964082    -0.56665054
H     -0.61263846     1.80817721     1.15491883
H      0.44327356    -0.43790149     0.85363119
H     -1.02453950    -0.26054499    -0.09905463
H      2.77741887    -0.27423906    -0.43739620
H      2.74612327    -0.19047974    -2.20364257
H      2.28567122     1.21765992    -1.25010150
H      1.22699260    -2.28902553    -0.41674390
H     -0.33155477    -2.22813671    -1.22233025
H      0.80597407    -2.34751960    -3.47276555
H      2.38418483    -2.38632494    -2.67494762
H      1.24063664    -3.70550923    -2.43858525
H      0.69794753     0.17216643    -3.44061533
      20
Molecule       8701 -1865.95839199   CCC(C)(CO)C=O
C      0.03223112     1.57549857     0.22348064
C     -0.00684913     0.06298505    -0.02017533
C      0.75125741    -0.42737078    -1.27142518
C      2.21659612     0.04065607    -1.32005023
C      0.70659624    -1.97194790    -1.27787773
O      1.30670806    -2.44626775    -2.47504879
C      0.04302782     0.03030631    -2.55012615
O     -1.10260111     0.40149722    -2.60232956
H      1.04914834     1.93769439     0.40197789
H     -0.38392307     2.12283578    -0.62650622
H     -0.56425282     1.83021526     1.10477677
H      0.40419432    -0.45655606     0.85511125
H     -1.05132303    -0.25075823    -0.11569379
H      2.73319651    -0.23249256    -0.39377008
H      2.74151160    -0.43453418    -2.15217054
H      2.29399794     1.12502200    -1.43926299
H      1.24140306    -2.34269688    -0.38865226
H     -0.34086290    -2.29990735    -1.20251066
H      1.23651944    -3.40479139    -2.49146438
H      0.66926326    -0.01468098    -3.46663871
      20
Molecule       8702 -1862.83213982   CCC(C)(OC)C=O
C      0.12769046     1.61996295     0.10987730
C      0.11012641     0.08966256     0.03980351
C      0.71124209    -0.49159468    -1.26143660
C     -0.08918108    -0.10226707    -2.50616980
O      2.06496509    -0.03822498    -1.27702099
C      2.83338180    -0.39093054    -2.41109568
C      0.73045965    -2.01335047    -1.06970704
O     -0.05574327    -2.78832225    -1.54707235
H      1.14031600     1.99933525    -0.04302407
H     -0.52491986     2.06973261    -0.64413587
H     -0.22212475     1.95568392     1.09063969
H      0.68586882    -0.31435499     0.88140243
H     -0.91313034    -0.28866002     0.14186326
H     -0.04823256     0.97690540    -2.67027251
H      0.28634750    -0.60684877    -3.39940960
H     -1.13124631    -0.40465787    -2.38215903
H      2.79359436    -1.46881683    -2.62836187
H      2.52199254     0.15337571    -3.31221760
H      3.86740462    -0.12258265    -2.18153732
H      1.55766840    -2.34715551    -0.40024357
      20
Molecule       8703 -1869.85459828   CCC(O)(CC)C=O
C      0.72929231    -0.52347589     1.38582367
C      0.16049656     0.08679715     0.10093332
C      0.83547667    -0.40898972    -1.20693333
O      2.24007080    -0.15874067    -1.18288876
C      0.50425510    -1.87983072    -1.51817788
C      1.21628571    -2.42642572    -2.75958377
C      0.31357885     0.50623205    -2.31446746
O     -0.75649638     0.37907272    -2.84970970
H      0.59810342    -1.60902789     1.42601555
H      1.79626453    -0.30094015     1.49591608
H      0.22414831    -0.10049948     2.25895621
H     -0.91361062    -0.11342675     0.02410745
H      0.27519717     1.17687455     0.15056885
H      2.63321848    -0.72174532    -0.50891345
H      0.76084021    -2.49330697    -0.64581939
H     -0.58058597    -1.95025084    -1.64763937
H      0.89589013    -1.89920284    -3.66323341
H      2.30036655    -2.31441598    -2.67368386
H      0.99052962    -3.48783312    -2.89684364
H      1.00830531     1.33963376    -2.56038485
      18
Molecule       8704 -1682.34033622   CCC(O)(CO)C=O
C      0.60600382    -0.64449210     1.36247695
C      0.13388826     0.02657612     0.06752592
C      0.81774129    -0.46302902    -1.22442211
O      2.23305415    -0.24151489    -1.21530894
C      0.54607466    -1.94247613    -1.55123534
O      1.26100526    -2.32881065    -2.70657205
C      0.30074430     0.38972754    -2.38903098
O     -0.85822460     0.43797341    -2.70337633
H      0.40048621    -1.71822574     1.37744245
H      1.68026305    -0.50321987     1.53482218
H      0.09397047    -0.19958283     2.22042657
H     -0.94397900    -0.11323122    -0.06323544
H      0.29862340     1.10795079     0.14500432
H      2.58712386    -0.57924122    -0.38590011
H      0.81110835    -2.57190397    -0.68650617
H     -0.51914280    -2.07755765    -1.76015012
H      2.15103105    -1.97084456    -2.59275913
H      1.08830343     0.98019932    -2.90437424
      18
Molecule       8705 -1673.62673974   COC(C)(CO)C=O
C     -0.12943776     1.24766700     0.22542338
O     -0.02014016    -0.15043728     0.01496327
C      0.69369741    -0.56584424    -1.15470130
C      2.07334166     0.06379765    -1.30780394
C      0.77061777    -2.08787378    -1.00372673
O      1.29105557    -2.60726488    -2.21580640
C     -0.22417532    -0.24550869    -2.34747720
O     -0.00056127     0.57839235    -3.19375332
H      0.83769359     1.70505575     0.46859864
H     -0.55299759     1.77052070    -0.64234353
H     -0.80213662     1.37520707     1.07665368
H      2.62110374    -0.00235435    -0.36297574
H      2.62850096    -0.48058818    -2.07466564
H      2.00719078     1.10736423    -1.62017267
H      1.40450771    -2.32830662    -0.13831327
H     -0.24160552    -2.46485194    -0.79611022
H      1.29335919    -3.56682874    -2.16222572
H     -1.18451144    -0.80937446    -2.31947490
      16
Molecule       8706 -1499.04858538   OCC(O)(CO)C=O
O      0.01289431     1.29943728    -0.38707351
C      0.07677771    -0.07840836    -0.04812372
C     -1.34023572    -0.64222900     0.09202931
O     -2.11504799    -0.28400369    -1.05723123
C     -1.38528707    -2.17012757     0.17478267
O     -2.71338356    -2.64981538     0.15232066
C     -2.07496857     0.00368755     1.27253995
O     -1.66751140     0.97388445     1.87081325
H     -0.31631208     1.74278590     0.40789443
H      0.58990914    -0.58201732    -0.87324677
H      0.65000429    -0.24650605     0.87295950
H     -1.79106105     0.59378615    -1.31279712
H     -0.79147421    -2.57772057    -0.65860573
H     -0.93537913    -2.51636355     1.11179907
H     -3.12291846    -2.27053142    -0.63495918
H     -3.05612645    -0.45204910     1.50591530
      20
Molecule       8707 -1798.25890542   CC(CO)(CO)CO
C     -0.06143941     1.58131673     0.05195352
C     -0.03804230     0.04692448    -0.00115887
C      0.73789913    -0.46506987     1.22046766
O      1.03382971    -1.85196833     1.03574016
C     -1.47306793    -0.52022740    -0.00670335
O     -2.29495313    -0.02475792     1.04285758
C      0.65951740    -0.43832935    -1.29781236
O      2.07348302    -0.34006480    -1.24758755
H      0.94942434     1.98128420    -0.07211470
H     -0.68730560     1.98382580    -0.75145600
H     -0.47430434     1.94133902     0.99828936
H      1.66387804     0.11416898     1.33042497
H      0.14103833    -0.30711238     2.13174783
H      1.47825158    -2.17515706     1.82497037
H     -1.97074151    -0.22464924    -0.93802605
H     -1.42872051    -1.61769831     0.01155271
H     -2.08848285    -0.51761429     1.84160263
H      0.35231219    -1.46984171    -1.51981689
H      0.33468833     0.18799308    -2.13570871
H      2.35907124    -1.05282462    -0.66392342
      26
Molecule       8708 -2358.29541877   CCC(C)(CC)CC
C     -0.12035698     1.50877175     0.19137508
C     -0.02258794    -0.01441484     0.04683296
C      0.69715187    -0.54845840    -1.21844826
C      0.68205000    -2.08906421    -1.16172929
C     -0.00234937    -0.07036350    -2.52015327
C     -1.49094600    -0.40280265    -2.67705060
C      2.16486548    -0.04649973    -1.29737001
C      3.07412607    -0.35206727    -0.10115477
H      0.86571168     1.98201474     0.23154326
H     -0.67237943     1.96561204    -0.63595138
H     -0.64471016     1.77040787     1.11613049
H      0.48310054    -0.42211799     0.93035770
H     -1.03359624    -0.43828115     0.07449253
H     -0.33942117    -2.48051905    -1.13283881
H      1.18088269    -2.52154114    -2.03676118
H      1.19126428    -2.46373175    -0.26853439
H      0.12552028     1.01552569    -2.60882413
H      0.54523451    -0.50009784    -3.36947013
H     -1.85991983    -0.03596813    -3.64035472
H     -1.67923053    -1.48030457    -2.64702913
H     -2.10167799     0.06278668    -1.89719895
H      2.61598844    -0.47754624    -2.20100062
H      2.15651020     1.03784103    -1.46323513
H      4.08330191     0.02951306    -0.28723986
H      2.71480407     0.11700415     0.82014760
H      3.16344839    -1.42641179     0.08636546
      24
Molecule       8709 -2171.49526249   CCC(C)(CC)CO
C     -0.08321733     1.54159485     0.18649490
C      0.03709801     0.01935778     0.05366169
C      0.71918417    -0.51494307    -1.23219172
C      0.76557659    -2.05359737    -1.15271948
C     -0.00570074    -0.05844907    -2.52325976
C     -1.48004969    -0.45824179    -2.65183254
C      2.16404670     0.00842770    -1.32824315
O      2.86841527    -0.32423325    -0.13840036
H      0.89831061     2.02506677     0.20643943
H     -0.66159088     1.98788176    -0.62900105
H     -0.58908244     1.80010517     1.12235419
H      0.60208548    -0.36282196     0.90947771
H     -0.96169249    -0.42708587     0.12479912
H     -0.22809979    -2.48000629    -0.98583781
H      1.16375979    -2.48392516    -2.07918717
H      1.41144068    -2.37007778    -0.32996383
H      0.07231611     1.03246378    -2.61143431
H      0.54442389    -0.46513138    -3.38268148
H     -1.61435596    -1.54358958    -2.61752971
H     -2.09351674    -0.02195064    -1.85750373
H     -1.88554210    -0.10855966    -3.60658301
H      2.64831556    -0.44344626    -2.20898828
H      2.15608631     1.09802929    -1.48411727
H      3.77688019    -0.02561480    -0.23340881
      24
Molecule       8710 -2169.60645899   CCC(C)(CC)OC
C     -0.14342558     1.55827692    -0.05963934
C      0.06603090     0.04089340    -0.06967594
C      0.74813517    -0.54361320     1.19205721
C      0.80648283    -2.07586294     1.06932136
C      2.16037291     0.05041318     1.37192575
C      2.94590692    -0.49316536     2.56963158
O      0.05169797    -0.13735472     2.38332448
C     -1.24965828    -0.63535097     2.59115053
H      0.80265434     2.10388609    -0.11892584
H     -0.75289794     1.86750736    -0.91440639
H     -0.65188605     1.87443967     0.85535781
H     -0.90323463    -0.45497849    -0.20188196
H      0.66416578    -0.25076385    -0.94173083
H      1.51019255    -2.36315453     0.28178174
H      1.13552403    -2.53482199     2.00506680
H     -0.16729428    -2.49928654     0.80615862
H      2.72401071    -0.11461573     0.44537630
H      2.05175869     1.13307666     1.48747552
H      2.35954915    -0.39344300     3.48635157
H      3.20996112    -1.54806118     2.44665684
H      3.87926639     0.06369065     2.69837282
H     -1.94770563    -0.35740728     1.78853725
H     -1.27351361    -1.72783256     2.70577492
H     -1.60626031    -0.18648412     3.52242968
      22
Molecule       8711 -1983.70803381   CCC(C)(CO)CO
C      0.00144692     1.55284200     0.20298009
C     -0.03188727     0.03613897    -0.01438997
C      0.70006247    -0.49892539    -1.27247900
C      0.71621090    -2.03807067    -1.21862660
C     -0.00967225    -0.04058641    -2.55745704
O     -1.34061634    -0.53749577    -2.55134722
C      2.14459644     0.02212326    -1.34200144
O      2.80323219    -0.28894296    -0.12157646
H      1.02082847     1.91167228     0.37434558
H     -0.41822458     2.10654309    -0.64368075
H     -0.58960575     1.81941547     1.08507944
H      0.40900723    -0.45049171     0.86085315
H     -1.07180582    -0.29926996    -0.07580684
H     -0.29985889    -2.43239160    -1.14770230
H      1.17606842    -2.45730730    -2.12148378
H      1.29244813    -2.38036166    -0.35579175
H     -0.00375664     1.05867026    -2.62169065
H      0.54534902    -0.42119932    -3.43110301
H     -1.77430509    -0.24380513    -3.35704459
H      2.65831546    -0.44920632    -2.19556817
H      2.14620634     1.10911083    -1.51912900
H      3.71554138     0.00561947    -0.18938867
      22
Molecule       8712 -1981.90206156   CCC(C)(CO)OC
C     -0.03926953     1.54716790     0.17082864
C     -0.09790573     0.02554244     0.00993568
C      0.66212420    -0.52884976    -1.21452984
C      0.55740142    -2.05979613    -1.25621224
C      0.11368723     0.05478235    -2.52722971
O     -1.28191224    -0.20139904    -2.59242193
O      2.02497739    -0.08140082    -1.24404103
C      2.88753138    -0.55392122    -0.23485939
H      0.99243469     1.90904572     0.14181942
H     -0.59611278     2.05485319    -0.62244034
H     -0.48109142     1.85105637     1.12479304
H      0.29813474    -0.45669368     0.91166502
H     -1.13915702    -0.29933189    -0.07617425
H     -0.46783007    -2.34264845    -1.50687576
H      1.22517156    -2.46488829    -2.02338546
H      0.81075571    -2.51942464    -0.29649073
H      0.33129274     1.13059722    -2.55247667
H      0.65168338    -0.41415710    -3.36371392
H     -1.60865750     0.13117784    -3.43254943
H      2.55912725    -0.26810066     0.77431092
H      3.01229740    -1.64503438    -0.26155899
H      3.86119477    -0.09243638    -0.42057457
      24
Molecule       8713 -2176.29821996   CCC(O)(CC)CC
C     -1.66722217    -0.56504211    -0.55612117
C     -0.19605648    -0.21996896    -0.29481390
C      0.79462637    -0.57562715    -1.43045389
O      0.42467511     0.10496636    -2.63905614
C      2.20977697    -0.06010467    -1.09755883
C      2.33277220     1.45587329    -0.90590402
C      0.81495497    -2.10453003    -1.67535188
C      1.72639202    -2.57445381    -2.81424406
H     -2.03821003    -0.08271601    -1.46815358
H     -1.84104367    -1.64120477    -0.64642286
H     -2.29214820    -0.20371520     0.26621007
H     -0.12709753     0.85631159    -0.11237469
H      0.13664824    -0.71660968     0.62548125
H     -0.43904000    -0.22072471    -2.91140337
H      2.56654379    -0.58472625    -0.20256531
H      2.87087937    -0.35548800    -1.91770336
H      1.89536369     1.98524255    -1.75595490
H      1.83669723     1.80476346     0.00463519
H      3.38630489     1.74280755    -0.83022753
H      1.08963942    -2.60792359    -0.73958289
H     -0.21009319    -2.42746016    -1.89768387
H      1.53940856    -1.99076977    -3.71993166
H      2.78624068    -2.47468117    -2.56376664
H      1.54320417    -3.62913912    -3.04166278
      22
Molecule       8714 -1990.90933248   CCC(O)(CC)CO
C      0.60231884     0.15090592    -1.31322900
C      0.00701268     0.21334096     0.09810465
C      0.70733845    -0.62884112     1.19182723
O     -0.06712120    -0.53570731     2.38773818
C      0.80874199    -2.12204796     0.84283689
C     -0.53682253    -2.81010558     0.59079660
C      2.11312966    -0.08299839     1.51466904
O      2.04139528     1.19549463     2.14548729
H      0.55815113    -0.86070389    -1.72767006
H      0.04734736     0.80622947    -1.99191466
H      1.64993995     0.47036640    -1.33970885
H     -0.01337136     1.25656298     0.44264846
H     -1.04173876    -0.09723027     0.07244463
H      0.19388393     0.29978571     2.79822427
H      1.46619025    -2.24890338    -0.02588949
H      1.30657829    -2.61472491     1.68604073
H     -1.21283265    -2.64529801     1.43338099
H     -1.02673573    -2.43886962    -0.31490129
H     -0.39827761    -3.88868418     0.46851945
H      2.58732408    -0.74268884     2.24736143
H      2.74983681    -0.05285278     0.62099488
H      1.86165963     1.85583930     1.46923522
      20
Molecule       8715 -1804.20706767   CCC(O)(CO)CO
C     -1.48410553     0.11217920     0.13597602
C      0.04024867     0.13563934    -0.00435356
C      0.60509342    -0.62483942    -1.21435449
O      2.04176850    -0.44362660    -1.10879154
C      0.32677880    -2.13399899    -1.15486324
O      0.85309829    -2.71844885     0.01797656
C      0.16369239    -0.02418832    -2.55706682
O      0.53971044     1.33196713    -2.67377691
H     -1.98273078     0.57024563    -0.72370196
H     -1.86999725    -0.90487207     0.25515862
H     -1.78392492     0.67786442     1.02301440
H      0.38498633     1.17062705    -0.08037325
H      0.49709880    -0.29313135     0.89189865
H      2.44958555    -0.90615604    -1.85240941
H     -0.74892673    -2.33501090    -1.16342811
H      0.75061677    -2.60678389    -2.05999506
H      1.72902804    -2.32837253     0.13444536
H      0.59800108    -0.62946445    -3.37404168
H     -0.92397072    -0.07049333    -2.66873372
H      1.44168640     1.38386097    -2.33212755
      20
Molecule       8716 -1796.05195461   COC(C)(CO)CO
C     -0.01511560     1.36059860     0.03647119
O      0.05926283    -0.05429831    -0.08045182
C      0.71304630    -0.60821739    -1.25128588
C      0.61288100    -2.12113983    -1.05280015
C     -0.03956174    -0.16534121    -2.51635932
O     -1.42228430    -0.44826598    -2.42913305
C      2.18017401    -0.15058210    -1.28379969
O      2.83971962    -0.41917644    -0.06214859
H      0.97411915     1.83317793     0.08422362
H     -0.58364951     1.82273033    -0.78047699
H     -0.53786788     1.55713743     0.97584488
H     -0.43333164    -2.42762594    -0.99966158
H      1.08275920    -2.64118940    -1.89268526
H      1.12384253    -2.41728728    -0.13490473
H      0.13473589     0.90659893    -2.70211639
H      0.35280355    -0.70832329    -3.38282427
H     -1.67097899    -0.29454938    -1.50935147
H      2.71388312    -0.69306110    -2.07146499
H      2.23484453     0.92041765    -1.53660551
H      2.18880761    -0.26758466     0.63413681
      18
Molecule       8717 -1618.74476158   OCC(O)(CO)CO
O      0.42967483     0.90483890    -0.06975132
C      0.05740497    -0.46026821    -0.00625735
C     -1.47228353    -0.68649067     0.03546295
O     -1.73493888    -2.06071810    -0.21976242
C     -2.03257863    -0.41829733     1.43319146
O     -1.64025303     0.89859088     1.82659684
C     -2.18261392     0.17622160    -1.01788843
O     -1.72463719    -0.15907699    -2.32422377
H      0.01613221     1.32343335     0.69692759
H      0.44858809    -0.93605930    -0.91153171
H      0.51559568    -0.97726528     0.85080558
H     -1.68603991    -2.15678572    -1.18039159
H     -3.12715518    -0.51771950     1.42114755
H     -1.62838863    -1.17719079     2.11678669
H     -1.88166537     1.03189438     2.74707502
H     -3.25245524    -0.05735461    -0.99782324
H     -2.05030552     1.24053997    -0.80257373
H     -0.88302718     0.29284467    -2.45062787
      10
Molecule       8718 -1181.13660065   O=C(C#C)C(=O)C#C
O     -0.03250080    -0.04512389    -0.00098625
C     -0.00973969     1.16345991     0.00433536
C      1.20110422     1.94803500     0.00023426
C      2.22432556     2.58138656    -0.00323235
C     -1.32096925     1.98561374     0.01636905
O     -1.29820988     3.19419504     0.02191156
C     -2.53181008     1.20103402     0.02035054
C     -3.55498782     0.56761269     0.02396354
H      3.12847441     3.14125223    -0.00543275
H     -4.45878956     0.00719585     0.02785625
       9
Molecule       8719 -1091.71148124   O=C(C#C)C(=O)C#N
O     -0.06550098    -0.03997519     0.00036053
C     -0.00343595     1.16680533     0.00518798
C      1.21063061     1.93506075     0.00038584
C      2.22771252     2.57802043    -0.00372742
C     -1.30555025     1.99457814     0.01730139
O     -1.33185905     3.19478625     0.02249290
C     -2.53076640     1.17961800     0.02198104
N     -3.52406001     0.58839535     0.02606637
H      3.13022668     3.14145293    -0.00805814
      14
Molecule       8724 -1491.33021892   CC(C#C)C(=O)C#C
C      0.00125102     1.74021573     0.83796200
C     -0.13160794     0.42748937     0.05120528
C      0.62070243    -0.66870782     0.65628973
C      1.22571859    -1.56197951     1.18554840
C     -1.61285713     0.01688509    -0.10630317
O     -2.51462769     0.64346494     0.39806525
C     -1.85458181    -1.15488820    -0.92662182
C     -2.05754058    -2.10624047    -1.63502485
H      1.05214866     2.03064818     0.90152514
H     -0.56269197     2.53499637     0.34491278
H     -0.39330760     1.62134692     1.84877086
H      0.24497520     0.57341780    -0.97256608
H      1.76563508    -2.35359337     1.64341794
H     -2.24542758    -2.95044713    -2.25325409
      13
Molecule       8725 -1402.76039491   CC(C#C)C(=O)C#N
C     -0.13697774     1.42555254     0.11859155
C      0.06548636    -0.10557777    -0.03429156
C      0.75477939    -0.44991376    -1.26878460
C      1.31285658    -0.70960112    -2.29923255
C      0.79841667    -0.65357339     1.19277918
O      1.89400394    -1.14344251     1.20311861
C      0.02687396    -0.52711542     2.45222419
N     -0.58307329    -0.43498370     3.43034116
H      0.82791789     1.93798160     0.12550218
H     -0.72125301     1.79739498    -0.72499766
H     -0.67203858     1.65623259     1.04339726
H     -0.93032906    -0.57298851    -0.02403937
H      1.80922386    -0.95024734    -3.20712397
      13
Molecule       8726 -1406.97600352   CC(C#N)C(=O)C#C
C     -0.10711457     1.44637057     0.13758236
C      0.07977436    -0.08031955    -0.04511489
C      0.78425958    -0.38436439    -1.29044821
N      1.30983779    -0.59931697    -2.29577297
C      0.81718828    -0.67919163     1.16805951
O      1.94742191    -1.09686481     1.11788206
C      0.03806977    -0.68223052     2.39260122
C     -0.62031490    -0.69395510     3.40014304
H      0.86285176     1.94724854     0.18049034
H     -0.67443803     1.85617847    -0.70031661
H     -0.65165636     1.64438623     1.06336848
H     -0.91223455    -0.54738089    -0.08794174
H     -1.18520055    -0.71349820     4.30128960
      12
Molecule       8727 -1303.84544980   OC(C#C)C(=O)C#C
O      0.04450890     1.49160058    -0.09852646
C      0.02194913     0.09366227    -0.05005720
C      0.67973752    -0.53422451    -1.20249818
C      1.23060355    -1.04256063    -2.14124248
C      0.71857989    -0.38944918     1.24547520
O      1.28140123     0.41886115     1.95166935
C      0.64540946    -1.79487086     1.54672214
C      0.54293091    -2.96755202     1.79586722
H      0.66586409     1.76378806     0.59736245
H     -1.02164195    -0.25527373    -0.00545687
H      1.71113410    -1.48667482    -2.97811763
H      0.46329294    -4.00380447     2.02127393
      11
Molecule       8728 -1214.43539062   OC(C#C)C(=O)C#N
O     -0.04904986     1.48211030    -0.07240654
C     -0.00031983     0.08597615    -0.05862518
C      0.67541769    -0.50281843    -1.22251400
C      1.25366415    -0.98990519    -2.15602247
C      0.74992639    -0.39943184     1.19588230
O      1.35277064     0.36658041     1.90269627
C      0.70071563    -1.83870700     1.47068036
N      0.62233459    -2.96975357     1.69677364
H      0.67189007     1.79231557     0.49641133
H     -1.02830117    -0.30249736    -0.00653245
H      1.75248894    -1.41761463    -2.99145831
      11
Molecule       8729 -1219.34125965   OC(C#N)C(=O)C#C
O      0.11492405     1.44808421    -0.15371855
C      0.02841907     0.06566967    -0.03682273
C      0.63896943    -0.63408105    -1.18749973
N      1.11609548    -1.18372607    -2.08441543
C      0.72484273    -0.40355937     1.26985416
O      1.28473468     0.42467385     1.95226736
C      0.63892172    -1.79907452     1.59047339
C      0.53521469    -2.97455136     1.82559020
H      0.73247437     1.73059939     0.54311584
H     -1.02429468    -0.25054097     0.02021674
H      0.45587918    -4.01347033     2.04141260
      14
Molecule       8730 -1463.93127297   CC(C#C)C(=O)C=O
C      0.17590538     1.24450561    -0.37968901
C     -0.13530831    -0.20731375     0.08003561
C      0.61452486    -0.57235517     1.27268927
C      1.24638386    -0.85972669     2.25257735
C     -1.64455765    -0.33371649     0.28911215
O     -2.21642160    -0.27867716     1.34836573
C     -2.49375888    -0.52518868    -0.97913338
O     -2.03196282    -0.64409799    -2.08314327
H      1.24664983     1.34283136    -0.56936971
H     -0.36433943     1.47779153    -1.30020409
H     -0.10610034     1.95850122     0.39797577
H      0.12556934    -0.87433287    -0.75069159
H      1.80066143    -1.12242299     3.11948865
H     -3.58144369    -0.55627382    -0.75992773
      12
Molecule       8731 -1275.73239808   OC(C#C)C(=O)C=O
O      0.01585154     1.46601920     0.12584860
C      0.07113547     0.06511028     0.15631914
C      0.46444307    -0.53863910    -1.12517499
C      0.82814448    -1.02893795    -2.16030026
C      1.10226866    -0.40294072     1.19519266
O      1.92676859     0.35335572     1.64749593
C      1.05623959    -1.85902835     1.66242306
O      0.13614661    -2.59039175     1.41414363
H      0.87809699     1.77898915     0.43816769
H     -0.91327558    -0.32296468     0.44646765
H      1.12566491    -1.45887365    -3.08528377
H      1.92704387    -2.14793670     2.28555404
      18
Molecule       8732 -1795.31400348   CC(C#C)C(C)C#C
C      0.05083715     1.55103949    -0.00446232
C      0.01525445     0.00966360     0.03414951
C      0.72301252    -0.47542162     1.21784601
C      1.29766188    -0.83264374     2.21123012
C     -1.44128824    -0.56146787    -0.01071869
C     -2.24694596    -0.04102907    -1.21846739
C     -1.42188790    -2.02329719    -0.01751202
C     -1.41461908    -3.22410088    -0.06907910
H      1.07969609     1.90328584     0.10077691
H     -0.34556035     1.93474002    -0.94736742
H     -0.53419537     1.97302313     0.81896900
H      0.53355060    -0.37119193    -0.85628469
H      1.80865193    -1.16975223     3.07871226
H     -1.94162949    -0.22868299     0.90877443
H     -1.73275879    -0.27333034    -2.15656129
H     -3.22833079    -0.52038327    -1.24687016
H     -2.39741253     1.03945464    -1.16065771
H     -1.40321994    -4.28554351    -0.09116394
      17
Molecule       8733 -1713.51688917   CC(C#C)C(C)C#N
C      0.04068334     1.56277834     0.01298154
C      0.02045772     0.02116136     0.02384776
C      0.72556092    -0.48770063     1.19833273
C      1.28967757    -0.88105976     2.18353411
C     -1.43497132    -0.54803080    -0.02834352
C     -2.24415550    -0.05359867    -1.24336577
C     -1.40634592    -2.01539129    -0.02569615
N     -1.40204399    -3.17047151    -0.05928712
H      1.06778716     1.91861718     0.11962256
H     -0.36175392     1.96110896    -0.92112218
H     -0.54241150     1.96478611     0.84747207
H      0.53890482    -0.33874733    -0.87488765
H      1.79454665    -1.24936961     3.04231538
H     -1.94328268    -0.23406166     0.89172110
H     -1.72313722    -0.28275308    -2.17776375
H     -3.22035826    -0.54299558    -1.27233907
H     -2.40589786     1.02449133    -1.18759652
      16
Molecule       8734 -1590.23951644   CC(C#C)C(N)C#N
C     -0.06272677     1.58823924    -0.06984884
C      0.04832204     0.05269467    -0.01800634
C      0.68183076    -0.48554544    -1.21845909
C      1.18707902    -0.92967609    -2.21380754
C      0.80026175    -0.44753040     1.25571576
N      2.14464033     0.11442970     1.34487508
C     -0.02283457    -0.18326803     2.45821794
N     -0.63395172     0.05113935     3.41175522
H      0.92405258     2.04605519    -0.17604372
H     -0.66280648     1.89018873    -0.93089867
H     -0.54330542     1.96938257     0.83634417
H     -0.96701196    -0.35945965     0.04748581
H      1.63660283    -1.32058358    -3.09297549
H      0.90181495    -1.53357809     1.16411047
H      2.10390921     1.09021194     1.62161704
H      2.67809857    -0.36824027     2.06051444
      16
Molecule       8735 -1608.05200023   CC(C#C)C(O)C#C
C      0.07291175     1.58904702     0.02251660
C      0.01058833     0.05098185     0.05180777
C      0.73782475    -0.49251858     1.19554259
C      1.33739319    -0.93846647     2.13675213
C     -1.46249651    -0.47583473     0.05212228
O     -2.20372062    -0.00317657     1.16609039
C     -2.12867053    -0.16743226    -1.21682515
C     -2.67718268     0.12198189    -2.24698197
H      1.11022381     1.92700384    -0.02762528
H     -0.46273629     1.97529271    -0.84941925
H     -0.36983289     2.00685012     0.93087134
H      0.47124517    -0.33411018    -0.86755243
H      1.86648190    -1.33442505     2.96785383
H     -1.41995549    -1.56312866     0.17778512
H     -2.49686020     0.89248128     0.96769275
H     -3.17023996     0.35742813    -3.15806251
      15
Molecule       8736 -1524.44201107   CC(C#C)C(O)C#N
C     -0.06991864     1.58122476    -0.05492264
C      0.03882439     0.04479438    -0.02548231
C      0.68505013    -0.47503043    -1.22673284
C      1.21817351    -0.89889353    -2.21629614
C      0.79482794    -0.46660575     1.24115846
O      2.11268183     0.01910928     1.35101497
C      0.00803446    -0.16352132     2.45639933
N     -0.60292098     0.10609392     3.39960064
H      0.91944640     2.04037540    -0.13915021
H     -0.65195936     1.89923999    -0.92217127
H     -0.56459438     1.95111889     0.84813420
H     -0.97516871    -0.37264445     0.03544428
H      1.68668434    -1.27598064    -3.09175566
H      0.88894414    -1.55404516     1.16400695
H      2.08039062     0.96490329     1.53345638
      16
Molecule       8737 -1629.88179963   CC(C#N)C(C)C#N
C      0.05315861     1.55715504     0.00570152
C      0.01122991     0.01671805     0.02856425
C      0.71222153    -0.47644132     1.21972142
N      1.26099202    -0.83142873     2.17238798
C     -1.44297581    -0.55276342    -0.01478721
C     -2.24884659    -0.04832539    -1.22777614
C     -1.41161809    -2.01987698    -0.02121968
N     -1.39644801    -3.17438051    -0.06159807
H      1.08265779     1.90488773     0.11469250
H     -0.33766783     1.94114103    -0.93832558
H     -0.53469211     1.97568065     0.82787897
H      0.54619340    -0.36823839    -0.84825481
H     -1.95068619    -0.24076612     0.90612362
H     -3.22731429    -0.53264381    -1.25426454
H     -2.40448976     1.03035214    -1.16771168
H     -1.73110532    -0.27908998    -2.16340443
      16
Molecule       8738 -1591.15505275   CC(C#N)C(N)C#C
C      0.09157718     1.58398357    -0.05503629
C      0.01019244     0.05028333     0.02606138
C      0.70427149    -0.44742490     1.21612401
N      1.21220879    -0.84214971     2.17699320
C     -1.46889341    -0.50198429     0.04538357
N     -2.27944109    -0.10739498     1.19320697
C     -2.13879321    -0.13506468    -1.20225357
C     -2.66363870     0.18366940    -2.23490023
H      1.13222889     1.91330820    -0.09218980
H     -0.42055446     1.92940171    -0.95575802
H     -0.37620888     2.04769763     0.81762044
H      0.50475613    -0.38123535    -0.85233678
H     -1.38479233    -1.59574323     0.07845254
H     -1.80435166    -0.35614312     2.05633156
H     -2.43692582     0.89493201     1.19783413
H     -3.14612870     0.44750920    -3.14384594
      15
Molecule       8739 -1507.42520929   CC(C#N)C(N)C#N
C      0.08445640     1.57993430     0.00287650
C     -0.00483555     0.04352601     0.02796834
C      0.72330712    -0.51147159     1.17313606
N      1.31819358    -0.95261501     2.05956607
C     -1.47264585    -0.48427574     0.04553105
N     -2.20232542     0.02278726     1.20065880
C     -2.11961512    -0.17437297    -1.24908427
N     -2.65201634     0.09846973    -2.23848216
H      1.12693034     1.89631336    -0.07039582
H     -0.45730965     1.97094565    -0.86274358
H     -0.33332392     2.00948030     0.91636592
H      0.46763927    -0.35209197    -0.87906194
H     -1.42728998    -1.57445200     0.13450090
H     -2.48610580     0.98628452     1.05658799
H     -3.04820095    -0.51625214     1.35057537
      15
Molecule       8740 -1525.85202484   CC(C#N)C(O)C#C
C     -0.06456941     1.58344174    -0.08050420
C      0.02949789     0.04897568    -0.02550758
C      0.68236048    -0.47892511    -1.22707485
N      1.18467775    -0.89516789    -2.18069937
C      0.78303912    -0.46411207     1.24554899
O      2.10965067     0.02876598     1.30525767
C      0.01832668    -0.15211584     2.45466587
C     -0.59641980     0.14049746     3.44531214
H      0.93271805     2.02683014    -0.13671532
H     -0.62545247     1.90315379    -0.96107723
H     -0.57368837     1.95456271     0.81258481
H     -0.98163543    -0.37427677     0.01000563
H      0.88097470    -1.55167126     1.15452877
H      2.08914455     0.90195090     1.71108927
H     -1.13575880     0.37801403     4.32963369
      14
Molecule       8741 -1440.86088734   CC(C#N)C(O)C#N
C     -0.05371061     1.57661255     0.09870953
C     -0.02744364     0.04124556    -0.00875096
C     -1.38290802    -0.51480598     0.03069614
N     -2.45203880    -0.94989959     0.07333413
C      0.69352457    -0.46313741    -1.29834111
O      0.09144904    -0.01216403    -2.48656609
C      2.12465665    -0.10145441    -1.23723874
N      3.23440006     0.21686045    -1.19195603
H      0.96583689     1.97117305     0.08347886
H     -0.62437496     2.01591894    -0.72384087
H     -0.52941964     1.88319068     1.03215828
H      0.52273445    -0.36920383     0.84690423
H      0.62166289    -1.55500974    -1.32687491
H      0.27883201     0.92641566    -2.60117272
      15
Molecule       8742 -1466.97218386   NC(C#C)C(N)C#N
N      0.06649673     1.57537956    -0.01377553
C      0.04839430     0.10739315    -0.00710286
C      0.61798144    -0.50072999    -1.21382795
C      1.14008208    -0.97295702    -2.18953139
C      0.82822907    -0.41306841     1.25167971
N      2.19828870     0.06767144     1.37589359
C      0.07034012    -0.06421160     2.46340338
N     -0.55205069     0.19057905     3.40213369
H      0.88910857     1.90634926    -0.50724774
H     -0.73439781     1.93126776    -0.52371379
H     -0.99379245    -0.21389221     0.10086606
H      1.57262714    -1.39398834    -3.06394348
H      0.85861930    -1.50733168     1.19048296
H      2.72166646    -0.20165464     0.54760165
H      2.19691023     1.08216904     1.43190706
      14
Molecule       8743 -1403.93948520   NC(C#C)C(O)C#N
N      0.36600955     1.56067069    -0.07395593
C      0.14675360     0.10392459    -0.05127850
C      0.77011280    -0.52256785    -1.21193673
C      1.26729156    -1.03628352    -2.17670890
C      0.80579961    -0.41805729     1.26830597
O      2.11879631     0.04445248     1.38160653
C     -0.03130644     0.02018138     2.41430894
N     -0.69837099     0.39037396     3.28249280
H      0.31388407     1.91310474    -1.02213042
H     -0.34635110     2.02954628     0.47755252
H     -0.91817518    -0.17199408    -0.03200492
H      1.71060351    -1.49629563    -3.02565414
H      0.82522821    -1.51186027     1.25736211
H      2.08834023     0.95321824     1.03430407
      14
Molecule       8744 -1383.01957453   NC(C#N)C(N)C#N
N     -0.03691924     1.50234206     0.16699293
C     -0.00173737     0.05869713     0.00786032
C     -1.36008721    -0.48933801     0.13135784
N     -2.42299280    -0.94115476     0.15744249
C      0.60002463    -0.48003351    -1.35567902
N     -0.11734996    -0.10984584    -2.56357211
C      1.98914580    -0.00616502    -1.43629355
N      3.06631850     0.41126479    -1.44249627
H      0.90480183     1.88043423     0.12717490
H     -0.59052913     1.94064822    -0.56211769
H      0.60533142    -0.35602940     0.82196794
H      0.61942013    -1.57522887    -1.29674688
H     -1.06480202    -0.47412354    -2.53172928
H     -0.16389028     0.89838113    -2.67085921
      14
Molecule       8745 -1402.38639927   NC(C#N)C(O)C#C
N      0.19199717     1.58603473    -0.08846152
C      0.10847756     0.12898083    -0.02756429
C      0.64285778    -0.53966308    -1.23175380
N      1.06082953    -1.03277545    -2.19017737
C      0.86318694    -0.36967187     1.24774220
O      2.14106673     0.23553849     1.33015916
C      0.05503717    -0.13142940     2.44436460
C     -0.60018710     0.07792286     3.42927846
H      1.11455208     1.85370085    -0.41754108
H     -0.47724561     1.95101410    -0.75766050
H     -0.94308915    -0.15690015     0.07344045
H      1.04774473    -1.44391491     1.14009030
H      2.00498552     1.12592539     1.67561077
H     -1.17653793     0.25463653     4.30412201
      13
Molecule       8746 -1318.96905552   NC(C#N)C(O)C#N
N      0.36792069     1.54978065    -0.07787515
C      0.18619695     0.09392803    -0.05716866
C      0.88538077    -0.51100043    -1.19605091
N      1.40798518    -0.98878001    -2.10799699
C      0.81153007    -0.42524950     1.27792629
O      2.12058158     0.03410364     1.42101641
C     -0.06288835     0.01942787     2.39179329
N     -0.75756253     0.39904184     3.23345264
H      0.31654633     1.91416988    -1.02203078
H     -0.36021419     1.99538873     0.47224287
H     -0.86405877    -0.22942827    -0.10370575
H      0.83370266    -1.51921215     1.27279015
H      2.10431570     0.95868681     1.12124658
      14
Molecule       8747 -1418.88111317   OC(C#C)C(O)C#C
O      1.43250492     1.48790474    -0.83204388
C      0.56926990     0.64820945    -0.09292035
C      0.17947533    -0.54592530    -0.84501318
C     -0.06750375    -1.53724290    -1.47830830
C      1.20153808     0.24975127     1.28413552
O      1.74603990     1.37368365     1.94508959
C      0.22554123    -0.46123265     2.11206866
C     -0.60900111    -0.97851049     2.80541900
H      2.16785671     0.95272710    -1.15170009
H     -0.31701197     1.25910834     0.11824373
H     -0.31002120    -2.40806667    -2.03617404
H      2.05670522    -0.40454902     1.07469921
H      1.01515898     1.91509761     2.26449756
H     -1.33382372    -1.45701255     3.41699962
      13
Molecule       8748 -1337.28793944   OC(C#C)C(O)C#N
O      0.50831430     1.57167594     0.05351481
C      0.18403066     0.18369596     0.05675765
C      0.67748096    -0.50026473    -1.13594919
C      1.06110460    -1.03395834    -2.14151764
C      0.85040762    -0.36953470     1.34580450
O      2.21439577    -0.05334165     1.38355795
C      0.13159595     0.14666306     2.53535301
N     -0.42632832     0.53813614     3.46783463
H      0.41986859     1.90380687    -0.84547026
H     -0.90358963     0.04172223     0.13708079
H      1.40583106    -1.51551941    -3.02390685
H      0.76506297    -1.46022525     1.34593152
H      2.27734153     0.87928176     1.13235820
      12
Molecule       8749 -1250.41929361   OC(C#N)C(O)C#N
O      0.25309698     1.59648054    -0.12615631
C      0.13968142     0.19703650    -0.01797802
C      0.65125364    -0.49042398    -1.21717583
N      1.06678553    -1.01803334    -2.15675870
C      0.89414793    -0.32043062     1.24860510
O      2.20257634     0.19823364     1.29348118
C      0.12569472     0.02048794     2.45923986
N     -0.47014027     0.30486082     3.40685108
H      1.13697217     1.79808782    -0.45649086
H     -0.92706206    -0.02708637     0.08408151
H      0.98732423    -1.40967787     1.18988863
H      2.14833951     1.11581754     1.58690852
      14
Molecule       8750 -1466.60007074   CC(C=O)C(=O)C#C
C      0.21937474     1.65367118     0.46611062
C     -0.12329022     0.31529268    -0.19602245
C      0.47887748    -0.84572922     0.60239844
O      1.09523072    -1.75805456     0.12454428
C     -1.64229790     0.09963325    -0.26146440
O     -2.41880575     0.73009667     0.42100796
C     -2.08064029    -0.92976578    -1.18202209
C     -2.42269937    -1.78751595    -1.95400025
H      1.30260067     1.79852981     0.50144548
H     -0.22506762     2.48092196    -0.09218251
H     -0.17668021     1.69534160     1.48354760
H      0.27978846     0.23297005    -1.20977965
H      0.29698592    -0.77120119     1.69829875
H     -2.73513189    -2.54563629    -2.63099605
      14
Molecule       8751 -1389.61720908   CN(C=N)C(=N)C#N
C      0.00056045     1.46089379     0.00588597
N      0.01664644    -0.00072524    -0.00539185
C      0.09211922    -0.65299294     1.22321283
N      0.14386180     0.02361967     2.29858378
C     -0.03896293    -0.75102181    -1.16725517
N     -0.02437683    -2.03030764    -1.16938727
C     -0.11630641     0.00193829    -2.40916599
N     -0.17953322     0.50977000    -3.44643991
H      0.90732142     1.83718331     0.48511660
H     -0.06051159     1.83709070    -1.01383332
H     -0.85576718     1.81697699     0.58326366
H      0.09893514    -1.73723664     1.12167002
H      0.19541483    -0.60184917     3.10053424
H     -0.07247896    -2.39782185    -2.11550655
      14
Molecule       8752 -1423.93570194   CN(C=N)C(=O)C#C
C      0.01062506     1.50371189     0.06273041
N      0.01211179     0.04455967     0.01143731
C      0.07278520    -0.64669793     1.21974387
N      0.12457053    -0.01115105     2.31983664
C     -0.04311474    -0.69316893    -1.16547214
O     -0.04094426    -1.90898332    -1.18955988
C     -0.10531345     0.07071082    -2.40070511
C     -0.15937579     0.59459072    -3.48200800
H      0.91781095     1.85803933     0.55807185
H     -0.03971272     1.89781199    -0.94992298
H     -0.84611249     1.85322749     0.64388175
H      0.06877979    -1.72660652     1.07679496
H      0.16420948    -0.66742748     3.09779150
H     -0.20713200     1.05900663    -4.43710073
      13
Molecule       8753 -1336.75706643   CN(C=N)C(=O)C#N
C     -0.04503091     1.49062334     0.02468889
N     -0.00465381     0.02828040     0.00359751
C     -0.09496494    -0.64786037     1.22617712
N     -0.20767633     0.01049652     2.30453157
C      0.11659914    -0.72541051    -1.14295778
O      0.15213167    -1.93549691    -1.18473897
C      0.20718865     0.04622741    -2.39632078
N      0.28428793     0.57013620    -3.42351802
H      0.03451602     1.87306494    -0.99145257
H     -0.98136486     1.82497021     0.47604930
H      0.77914776     1.87135374     0.63133390
H     -0.05572909    -1.72970800     1.10483453
H     -0.26132674    -0.62336599     3.10002432
      14
Molecule       8754 -1422.84446298   CN(C=O)C(=N)C#C
C     -0.02304016     1.45397630    -0.01843895
N     -0.00581318    -0.00727160    -0.00191256
C     -0.00768075    -0.65996886     1.22818932
O     -0.02189517    -0.08127578     2.28959731
C      0.01210347    -0.74576234    -1.19375067
N      0.03473637    -2.02552159    -1.18292905
C      0.00361076     0.03146076    -2.40525928
C     -0.00204128     0.61338078    -3.45820267
H      0.86491615     1.84987902    -0.51772639
H     -0.91350160     1.82892920    -0.52928899
H     -0.03359206     1.77747754     1.02138686
H      0.00473391    -1.75056812     1.11501178
H      0.04376717    -2.38514116    -2.13399800
H     -0.00707660     1.12818563    -4.38809537
      13
Molecule       8755 -1335.65390479   CN(C=O)C(=N)C#N
C     -0.02198634     1.44982401    -0.04075374
N     -0.00570204    -0.01412716    -0.00382819
C     -0.00963304    -0.65785075     1.23763217
O     -0.02499563    -0.06411687     2.28734774
C      0.01337509    -0.76412634    -1.17636312
N      0.03327949    -2.03972735    -1.18808221
C      0.00935035     0.01897130    -2.40230202
N      0.00739687     0.57627260    -3.41548131
H      0.86865944     1.83784586    -0.54137659
H     -0.91261460     1.81775348    -0.55635953
H     -0.03448296     1.78627084     0.99469937
H      0.00271162    -1.74980093     1.13733337
H      0.04411507    -2.40149574    -2.13830508
      13
Molecule       8756 -1369.80485262   CN(C=O)C(=O)C#C
C     -0.02840449     1.48392934     0.00586710
N     -0.00699012     0.02062748     0.00423088
C     -0.00432297    -0.65674252     1.22812151
O     -0.01841280    -0.09714712     2.29657550
C      0.01062765    -0.72543204    -1.17837394
O      0.02886429    -1.93789343    -1.20449198
C      0.00561073     0.06253175    -2.39732234
C      0.00249909     0.65109234    -3.44584185
H      0.85740456     1.88554638    -0.49122137
H     -0.92144391     1.85963835    -0.49853868
H     -0.03731538     1.79562665     1.04948813
H      0.01248750    -1.74497127     1.09146083
H     -0.00045758     1.16544092    -4.37649579
      12
Molecule       8757 -1281.52117293   CN(C=O)C(=O)C#N
C     -0.02694817     1.48102764    -0.01280593
N     -0.00596306     0.01402284     0.00101634
C     -0.00624731    -0.65857959     1.23704883
O     -0.02291246    -0.08490971     2.29403646
C      0.01416843    -0.73872073    -1.16093214
O      0.03074310    -1.94523305    -1.21741006
C      0.01114898     0.06586287    -2.39685859
N      0.00978014     0.65024744    -3.39354123
H      0.86259291     1.87653975    -0.50767568
H     -0.91927444     1.85091325    -0.52226208
H     -0.04006673     1.80094668     1.02791840
H      0.01046880    -1.74799838     1.11078019
      12
Molecule       8758 -1279.69951294   OC(C=O)C(=O)C#C
O     -0.00647592     1.47564082     0.07608938
C      0.02962655     0.09567282     0.11856780
C      0.68881187    -0.47815087    -1.13441139
O      1.14604701     0.25651606    -1.97308662
C      0.77993896    -0.43458667     1.36931922
O      1.44595583     0.27919529     2.07398442
C      0.60635927    -1.85552427     1.61208184
C      0.44768360    -3.03731432     1.77914231
H      0.52191573     1.73606586    -0.69541780
H     -0.98658887    -0.33488065     0.16846703
H      0.72727592    -1.57945519    -1.22205861
H      0.32006221    -4.08003730     1.94587549
      15
Molecule       8759 -1447.69697550   CN(C=N)C(=N)C=O
C      0.10747917     1.44460061    -0.02797334
N      0.03352119    -0.01663222    -0.00313744
C      0.12162620    -0.66630058     1.22613886
N      0.26300394    -0.01964984     2.31265432
C     -0.06786223    -0.77798125    -1.16319785
N      0.06559949    -2.04727124    -1.16275920
C     -0.39646502    -0.04512790    -2.45773295
O     -0.42926468    -0.63457392    -3.50703349
H      0.41646120     1.76027736     0.96756608
H      0.84482814     1.78899522    -0.75768466
H     -0.86344231     1.90064054    -0.24891387
H      0.05076497    -1.74754295     1.11456041
H      0.29501617    -0.66418294     3.09937271
H     -0.07566814    -2.38121063    -2.11846993
H     -0.62749255     1.03366940    -2.40169709
      14
Molecule       8760 -1395.97701755   CN(C=N)C(=O)C=O
C     -0.36836702     1.40557652    -0.16077831
N      0.00480629    -0.01263012    -0.05443570
C      0.03690792    -0.60921216     1.21451764
N     -0.24741813     0.04550557     2.26370886
C      0.33098932    -0.81128496    -1.13061481
O      0.64048239    -1.98692083    -1.04311907
C      0.31905581    -0.23073940    -2.55346213
O      0.05056688     0.88996941    -2.89018702
H      0.44081445     1.98743063    -0.60271571
H     -1.25965629     1.52691931    -0.77683463
H     -0.56531233     1.74953340     0.85280489
H      0.32682455    -1.65728375     1.15478679
H     -0.16849250    -0.55441997     3.08236501
H      0.60773784    -1.03019994    -3.26525096
      14
Molecule       8761 -1394.60465434   CN(C=O)C(=N)C=O
C     -0.15689612     1.44849872    -0.02055520
N      0.00019999    -0.00636094    -0.01425541
C      0.13125960    -0.64128200     1.22007707
O      0.11115393    -0.05386441     2.27506688
C     -0.03327739    -0.76590046    -1.18732104
N     -0.25764521    -2.01902112    -1.17446270
C      0.26725875    -0.04363940    -2.49469728
O      0.17949591    -0.61712698    -3.54890546
H      0.76165805     1.96200559    -0.32256944
H     -0.97545228     1.74874519    -0.67916433
H     -0.39176218     1.74005013     1.00306286
H      0.26387177    -1.72524649     1.11063215
H     -0.18735983    -2.36548554    -2.13468539
H      0.59088650     1.01188495    -2.43774405
      13
Molecule       8762 -1341.90201657   CN(C=O)C(=O)C=O
C     -0.38696510     1.39448571    -0.15297447
N      0.00012692    -0.02116276    -0.07010854
C      0.02054948    -0.62187207     1.20250927
O     -0.26157542    -0.03559649     2.21563405
C      0.34745268    -0.80801531    -1.15776861
O      0.66641109    -1.97790295    -1.07778511
C      0.34351272    -0.20690726    -2.57447248
O      0.06443868     0.91686661    -2.88930006
H      0.41940443     1.99497652    -0.57401584
H     -1.27532357     1.51996816    -0.77194193
H     -0.59483999     1.71091505     0.86822289
H      0.32166902    -1.67495055     1.15147853
H      0.64770088    -0.99019852    -3.29731055
      16
Molecule       8763 -1587.03106052   CC(C#C)C(O)C=O
C      0.06910031     1.58084686     0.01258516
C     -0.00814798     0.04318507     0.06429182
C      0.76130516    -0.49517679     1.18238151
C      1.39596529    -0.93302929     2.10392860
C     -1.48578858    -0.45111887     0.13548889
O     -2.17491110     0.11185286     1.21195837
C     -2.20562925    -0.15643678    -1.16663820
O     -3.23619444     0.47096278    -1.19657721
H      1.10993435     1.90938677    -0.02238744
H     -0.44540588     1.96740472    -0.87343900
H     -0.40340062     2.00495977     0.90012736
H      0.41533924    -0.36716231    -0.86447729
H      1.95496884    -1.32018931     2.91949009
H     -1.45493963    -1.55155084     0.22695195
H     -2.95433738     0.54398793     0.82789980
H     -1.73878310    -0.55816893    -2.08976390
      17
Molecule       8764 -1662.89444529   CC(C#C)N(C)C=O
C     -0.05213809     1.57522529    -0.03075213
C      0.06680562     0.03944122     0.01637504
C      0.70817993    -0.47883500    -1.19926633
C      1.24050323    -0.88280173    -2.19794992
N      0.74265907    -0.43278016     1.22435639
C      2.14046909    -0.09593299     1.44569947
C      0.09237589    -1.24248211     2.11202279
O      0.56503505    -1.69405548     3.13242818
H      0.93095096     2.04612476    -0.10317223
H     -0.63411646     1.87530847    -0.90568467
H     -0.55303091     1.93609864     0.87168132
H     -0.94916191    -0.37244970     0.06273235
H      1.70315292    -1.25403156    -3.07924100
H      2.26819305     0.97066061     1.66069358
H      2.48145886    -0.67312561     2.30490642
H      2.73617761    -0.35298595     0.56428136
H     -0.94937427    -1.44561442     1.79313822
      15
Molecule       8765 -1504.39622108   CC(C#N)C(O)C=O
C     -0.06337099     1.57894366    -0.07602345
C      0.04838300     0.04468013    -0.01269934
C      0.64774975    -0.48938899    -1.23900505
N      1.10751593    -0.91088815    -2.21153449
C      0.86413557    -0.43386377     1.22557873
O      2.12352189     0.16142244     1.27181473
C      0.09000589    -0.14974297     2.50223096
O      0.57312588     0.49203841     3.40116071
H      0.93264268     2.02280148    -0.10818839
H     -0.61812040     1.88873754    -0.96386141
H     -0.58543440     1.95797192     0.80770873
H     -0.95511713    -0.39577324     0.06495216
H      0.95321726    -1.53281732     1.15793423
H      2.18240335     0.59541355     2.13817910
H     -0.93250123    -0.57490981     2.56677698
      16
Molecule       8766 -1579.25998326   CC(C#N)N(C)C=O
C     -0.04961369     1.58691363    -0.02577978
C      0.06257283     0.05202412     0.02690879
C      0.70602326    -0.45861883    -1.20333322
N      1.22222288    -0.84427825    -2.16223675
N      0.74694376    -0.44053471     1.21100023
C      2.14426285    -0.09475592     1.43563432
C      0.10228984    -1.27842323     2.08422030
O      0.58383324    -1.74218635     3.09151386
H      0.93468056     2.05508121    -0.09224794
H     -0.62944039     1.89020750    -0.90094502
H     -0.55261036     1.94302204     0.87660521
H     -0.95033318    -0.36689561     0.05242777
H      2.26307510     0.96937958     1.66464781
H      2.48780039    -0.68129977     2.28727244
H      2.74520656    -0.33876675     0.55349244
H     -0.93785262    -1.48471511     1.76286317
      18
Molecule       8767 -1770.72253490   CC(C=O)C(C)C#C
C     -0.13888937     1.50815906     0.05504435
C      0.01303182    -0.02408908     0.00137365
C     -1.38435498    -0.62592507     0.01794483
O     -1.95274115    -1.00566900     1.00726412
C      0.79516600    -0.51140064    -1.24923515
C      2.24547125     0.00912178    -1.29543925
C      0.77250944    -1.97367444    -1.31407792
C      0.75533287    -3.17559693    -1.33829839
H      0.83344382     2.00241721     0.11697828
H     -0.65541397     1.88737425    -0.83448838
H     -0.72009194     1.79914392     0.93425021
H      0.52162940    -0.37240678     0.90639248
H     -1.88720655    -0.64754928    -0.97840310
H      0.26897551    -0.12713766    -2.13595283
H      2.79547053    -0.30214488    -0.40228349
H      2.76371271    -0.39543778    -2.16830162
H      2.27238123     1.09960593    -1.35915829
H      0.73160783    -4.23698392    -1.36678625
      17
Molecule       8768 -1687.73378011   CC(C=O)C(C)C#N
C     -0.13338073     1.48702493     0.07191323
C      0.01345886    -0.04560183     0.01243285
C     -1.38912622    -0.64382381     0.03786940
O     -1.98024138    -0.92419147     1.04539553
C      0.79631493    -0.51590551    -1.24240050
C      2.24469220     0.00830041    -1.30186964
C      0.79605751    -1.98324140    -1.31316865
N      0.79958450    -3.13817660    -1.35916313
H      0.83962461     1.97941601     0.13658652
H     -0.65187988     1.87196799    -0.81370520
H     -0.71353479     1.76816872     0.95432377
H      0.52640537    -0.39464156     0.91467933
H     -1.86625955    -0.76278193    -0.96370465
H      0.25897721    -0.15795722    -2.13168928
H      2.76227679    -0.39803727    -2.17391196
H      2.25660819     1.09743057    -1.37630612
H      2.80065851    -0.28752278    -0.40776626
      16
Molecule       8769 -1582.95538652   CC(C=O)C(O)C#C
C      0.10350462     1.53770988     0.00302914
C      0.00963349     0.00228201    -0.00191792
C      0.74982451    -0.54893926     1.20564083
O      1.82112155    -1.09670559     1.15050995
C     -1.46465137    -0.49558063     0.01435071
O     -2.17081145    -0.02841320     1.16134553
C     -2.15443554    -0.15120043    -1.22980546
C     -2.72070892     0.17259743    -2.23976609
H      1.14528923     1.85774051    -0.07849344
H     -0.45215010     1.95655504    -0.84113220
H     -0.30421911     1.95572717     0.92934718
H      0.49995128    -0.39746197    -0.89499414
H      0.22830132    -0.39026158     2.17452499
H     -1.45357036    -1.58800868     0.11625358
H     -2.49306711     0.85836376     0.96850835
H     -3.22923687     0.43728594    -3.13432136
      15
Molecule       8770 -1498.67709978   CC(C=O)C(O)C#N
C     -0.05609639     1.52289386     0.12248183
C      0.00648105    -0.01029924     0.00133777
C     -1.40739514    -0.57615303     0.03071388
O     -1.90023405    -1.09254144     0.99907589
C      0.72617796    -0.47012012    -1.29466823
O      0.11368883     0.01050885    -2.47689818
C      2.15613197    -0.10530142    -1.24457931
N      3.26365254     0.22227424    -1.20497704
H      0.94728106     1.95697806     0.07384075
H     -0.66717368     1.96364991    -0.67262423
H     -0.50405607     1.80620278     1.07772792
H      0.54101219    -0.42606209     0.86126176
H     -1.97461605    -0.45339872    -0.91712296
H      0.66697475    -1.56231891    -1.36411841
H      0.29522151     0.95365874    -2.55794969
      14
Molecule       8771 -1400.67141589   OC(C=O)C(O)C#C
O      0.26410781     1.52945504    -0.02261270
C      0.09246184     0.13904569     0.02943997
C      0.67785197    -0.49942787    -1.21888353
O      1.10803148     0.17192809    -2.12333146
C      0.80285690    -0.41406368     1.29203743
O      2.15806050    -0.00993181     1.26942301
C      0.10539213    -0.00131221     2.51392275
C     -0.46377264     0.34444596     3.51371565
H      0.61197080     1.71212792    -0.91156517
H     -0.97524699    -0.13685261     0.07407667
H      0.67180698    -1.60698111    -1.25981108
H      0.80891350    -1.51043154     1.23923198
H      2.13472814     0.94881993     1.14094574
H     -0.96209339     0.64823961     4.40129569
      13
Molecule       8772 -1316.68931361   OC(C=O)C(O)C#N
O      0.25598271     1.51667637     0.01487807
C      0.08906012     0.12684051     0.03314635
C      0.67850363    -0.48399496    -1.23092059
O      1.10019452     0.21463863    -2.11684103
C      0.81033973    -0.43993372     1.28133944
O      2.13993175     0.00910333     1.31015565
C      0.07272818    -0.07708724     2.51155712
N     -0.50259768     0.20091056     3.47367507
H      0.58917109     1.72836053    -0.87379847
H     -0.97650361    -0.15703441     0.07415266
H      0.67881127    -1.58979752    -1.29817292
H      0.83768690    -1.53458716     1.22242581
H      2.09558129     0.96269815     1.14464791
      18
Molecule       8773 -1744.81266892   CC(C=O)C(C)C=O
C      0.06926625     1.54372531     0.01749009
C      0.00979460     0.00519469     0.01718793
C      0.73430911    -0.49462170     1.25844365
O      1.74752279    -1.14274969     1.25021767
C     -1.44141604    -0.54677702    -0.00161936
C     -2.25225458    -0.06856399    -1.21993107
C     -1.41250945    -2.06800903    -0.02188868
O     -1.91604441    -2.77751062     0.80866144
H      1.10715491     1.88597772     0.06880716
H     -0.37180213     1.95894725    -0.89123445
H     -0.46761209     1.96102733     0.87667753
H      0.55991034    -0.38362456    -0.84791400
H      0.25168870    -0.19117816     2.21783122
H     -1.95601138    -0.25277306     0.92085854
H     -1.76383558    -0.35439808    -2.15818766
H     -3.25256634    -0.51162503    -1.21106552
H     -2.37100706     1.01707523    -1.21739560
H     -0.88548148    -2.49943308    -0.90594872
      16
Molecule       8774 -1563.51263314   CC(C=O)C(O)C=O
C     -0.14228358     1.63951735    -0.01751640
C     -0.01795360     0.11182432    -0.03278746
C     -1.37525751    -0.56641644     0.13962646
O     -1.65974171    -1.64944283    -0.29745876
C      0.69656770    -0.43483501    -1.29047466
O      0.17792429     0.13215181    -2.46182957
C      2.18735623    -0.20051985    -1.20390999
O      2.78991367     0.40491928    -2.05741962
H      0.84121574     2.11703417     0.01271497
H     -0.65750328     1.98570985    -0.91586362
H     -0.70244259     1.97444141     0.86095159
H      0.55675931    -0.20986665     0.85243429
H     -2.10381134     0.01765829     0.74696222
H      0.53692007    -1.52729649    -1.29004677
H      0.93732126     0.52686515    -2.91938356
H      2.69952413    -0.62039137    -0.31314802
      17
Molecule       8775 -1639.06665573   CC(C=O)N(C)C=O
C      0.11402198     1.42493480    -0.10841569
C     -0.04846692    -0.09297961    -0.01043205
C      0.74760572    -0.69226229     1.15390733
O      1.59386922    -0.10801850     1.77504300
N     -1.42745626    -0.55247164     0.05563128
C     -2.27402417    -0.11919468     1.15988772
C     -1.96299290    -1.33727391    -0.92929179
O     -3.10366222    -1.74191242    -0.96410079
H      1.17394102     1.67821693    -0.17616680
H     -0.40402556     1.80736612    -0.99129801
H     -0.28357518     1.92545155     0.77798234
H      0.38299570    -0.55836354    -0.91039361
H      0.47622931    -1.75015894     1.37473563
H     -2.53059320     0.94284846     1.07976175
H     -3.19068527    -0.70739061     1.12075895
H     -1.77300084    -0.28369153     2.11981815
H     -1.21614640    -1.57406766    -1.71326578
      14
Molecule       8776 -1378.94390053   OC(C=O)C(O)C=O
O     -0.06169232     1.44351039     0.00120499
C      0.03108795     0.05113769    -0.00345960
C      0.74120307    -0.43329385    -1.25628869
O      1.12385888     0.34251650    -2.09454665
C      0.78899623    -0.46576104     1.24403077
O      2.14563150    -0.14485499     1.18152495
C      0.15683731     0.12439793     2.49327746
O      0.81112842     0.75551061     3.28357808
H      0.41528474     1.74256054    -0.78976450
H     -0.97457611    -0.40997625    -0.00070248
H      0.88098108    -1.52799948    -1.35531388
H      0.64615064    -1.56170757     1.29388452
H      2.31566066     0.43290564     1.94300089
H     -0.92621981    -0.06092867     2.63600722
      14
Molecule       8777 -1416.46833926   CN=C(N)C(=O)C#C
C     -0.01599752     1.43502443     0.08245682
N     -0.00491707    -0.01427190     0.04844708
C      0.47078291    -0.57284305    -0.99899060
N      0.95954701     0.00409091    -2.13768408
C      0.49479014    -2.08109107    -1.05372088
O      0.99595605    -2.65869771    -2.00060322
C     -0.08970025    -2.79072321     0.05981310
C     -0.55815694    -3.46358887     0.94036892
H      1.00203477     1.85749558     0.05044285
H     -0.57312952     1.86323429    -0.76565085
H     -0.48571169     1.77757869     1.00697428
H      1.26115545     0.96278411    -2.11998319
H      1.43029749    -0.62314761    -2.77316138
H     -0.97659018    -4.04128779     1.72829262
      13
Molecule       8778 -1329.40893055   CN=C(N)C(=O)C#N
C      0.08191795     1.39643761     0.04736404
N      0.02643298    -0.05143396     0.04611137
C     -1.12199745    -0.60636902    -0.04595904
N     -2.35832773    -0.04717816    -0.17508397
C     -1.14212340    -2.10437285    -0.04063628
O     -2.16334978    -2.75049954    -0.07756765
C      0.17172048    -2.76159006     0.02247154
N      1.14558332    -3.38273148     0.06769555
H      1.12194752     1.72312412     0.09938864
H     -0.36972838     1.82280262    -0.86161648
H     -0.44995618     1.82590714     0.91157236
H     -2.49848981     0.92346119     0.04407028
H     -3.14808793    -0.66836768    -0.08861199
      14
Molecule       8779 -1387.31801439   CN=C(N)C(=O)C=O
C     -0.06458025     1.34164763     0.10031204
N     -0.07279208    -0.10520719     0.00131165
C      0.61756419    -0.63543094    -0.94296055
N      1.40256346    -0.02683863    -1.87594537
C      0.59766339    -2.13441639    -1.06217048
O      1.16719454    -2.70014213    -1.96701037
C     -0.18476311    -2.92940529     0.00665733
O     -0.29863088    -4.12192105    -0.09171013
H      0.95406818     1.73671520     0.23770312
H     -0.48189960     1.81982567    -0.80081573
H     -0.66952305     1.65564968     0.95319378
H      1.31855295     0.95850550    -2.05283757
H      1.74691822    -0.61651573    -2.61852131
H     -0.61015218    -2.34022469     0.83430275
      15
Molecule       8780 -1445.42915628   CN=C(N)C(O)C#N
C     -0.09370604     1.42187855     0.03622785
N     -0.02303362    -0.02875207     0.01023554
C      0.58398906    -0.58878324    -0.95496706
N      1.15364309     0.00369913    -2.07445805
C      0.58339151    -2.11589839    -1.01110734
O     -0.28842624    -2.61045784    -2.00918248
C      1.96073259    -2.62604761    -1.21784757
N      3.04068941    -2.98136409    -1.42713370
H      0.88453382     1.90529762    -0.12204354
H     -0.78286978     1.80605426    -0.72957191
H     -0.46817890     1.74662989     1.00950277
H      1.24840418     1.00785157    -2.04998741
H      1.96928761    -0.45808180    -2.45534790
H      0.20773842    -2.47093829    -0.05033786
H     -0.12532530    -2.10861507    -2.81710294
      18
Molecule       8781 -1703.54701873   CN=C(C)N(C)C=O
C      0.09050705     1.41732997     0.05723043
N     -0.00786365    -0.03033305     0.04622159
C     -1.13875440    -0.61284906     0.04555062
C     -2.49493078     0.06097017     0.05530728
N     -1.11446597    -2.02235197     0.03440313
C      0.19010531    -2.68579468     0.02456805
C     -2.24644472    -2.81092957     0.03268795
O     -2.24417105    -4.02211878     0.02352226
H      1.14766005     1.69507791     0.05526708
H     -0.37207722     1.88215308    -0.82455143
H     -0.36510428     1.86813559     0.94984949
H     -3.08387866    -0.20400309    -0.82809391
H     -3.07823579    -0.21783470     0.93817095
H     -2.37089717     1.14262016     0.06337195
H      0.76377612    -2.39781602     0.90768322
H      0.00577438    -3.75807432     0.01608391
H      0.75801207    -2.38268232    -0.85717738
H     -3.18038929    -2.23134114     0.04052283
      17
Molecule       8782 -1590.28971720   CN=C(N)N(C)C=O
C      0.03681068     1.39572566     0.25206125
N     -0.00777649    -0.05043054     0.21523233
C     -1.11629516    -0.63011481    -0.02077041
N     -2.36404285    -0.03038120    -0.16090172
N     -1.12659078    -2.03593379    -0.13104962
C      0.15404326    -2.71412405    -0.32989718
C     -2.24846214    -2.79954194     0.12418263
O     -2.28265536    -4.00858507     0.07052398
H      1.07830299     1.72419970     0.20318726
H     -0.49537490     1.87644291    -0.58738996
H     -0.38599136     1.79822000     1.18463672
H     -2.33379671     0.97730658    -0.18787309
H     -2.96831128    -0.41693417    -0.87141963
H      0.78893679    -2.60352085     0.55197167
H     -0.06411687    -3.76551385    -0.50889892
H      0.67478256    -2.27459842    -1.18195212
H     -3.12338258    -2.18932667     0.39737852
      14
Molecule       8783 -1470.67009716   CCC(=O)C(=O)C#C
C     -0.05229121     1.53920315     0.08143840
C      0.02362609     0.01970129    -0.03724988
C      0.73704318    -0.44230127    -1.28637699
O      1.20774923     0.29056936    -2.12167467
C      0.84718685    -1.97748777    -1.46372587
O      0.38317517    -2.73506330    -0.63943424
C      1.52855657    -2.42370597    -2.65751970
C      2.09218808    -2.81874891    -3.64484664
H      0.94719033     1.98147522     0.10198357
H     -0.58227835     1.97316703    -0.77047811
H     -0.57609905     1.82555965     0.99706511
H      0.53244439    -0.43603418     0.82219664
H     -0.97137705    -0.44422745    -0.03377340
H      2.59073034    -3.16466316    -4.51804222
      13
Molecule       8784 -1381.99924413   CCC(=O)C(=O)C#N
C      0.04989445     1.54861934     0.00889323
C     -0.03706140     0.02480496     0.00309158
C     -1.45425934    -0.48694069     0.01295794
O     -2.45047220     0.19242270     0.02514841
C     -1.61678319    -2.02259809     0.00694836
O     -0.68989634    -2.78979551    -0.00498393
C     -3.01419068    -2.49231624     0.01765325
N     -4.09084678    -2.91316926     0.02564689
H      1.09441391     1.86924392     0.00163440
H     -0.44864070     1.97292187    -0.86629076
H     -0.43410736     1.96537146     0.89577852
H      0.46574940    -0.41417378    -0.86925153
H      0.48028419    -0.42148594     0.86316863
      14
Molecule       8785 -1417.03560782   CNC(=N)C(=O)C#C
C     -0.09204336     1.42639730     0.04165483
N     -0.05668402    -0.00832494    -0.12571888
C      0.60340416    -0.59886087    -1.14717700
N      1.24569369     0.06024117    -2.04243308
C      0.49037563    -2.11447971    -1.10146310
O     -0.13207332    -2.68272454    -0.22792603
C      1.16683814    -2.84086249    -2.15811512
C      1.71287705    -3.48564094    -3.01574886
H      0.91841528     1.83417340     0.15908964
H     -0.54221489     1.91358915    -0.83074074
H     -0.68038157     1.66636949     0.92908516
H     -0.52612145    -0.62251575     0.51862773
H      1.66595123    -0.58046866    -2.71404613
H      2.19445081    -4.05727393    -3.77230429
      13
Molecule       8786 -1328.47958903   CNC(=N)C(=O)C#N
C     -0.13090293     1.43015792    -0.00680663
N     -0.05845230    -0.00995132    -0.13146542
C      0.65625945    -0.60957168    -1.10828340
N      1.32230032     0.03534560    -1.99603553
C      0.57920226    -2.11775986    -1.03240137
O     -0.04776882    -2.72020415    -0.19669827
C      1.33874503    -2.83921111    -2.07198374
N      1.92096528    -3.44076373    -2.86975889
H      0.86550767     1.86076810     0.14035882
H     -0.55516788     1.88033342    -0.91083464
H     -0.76043646     1.67940824     0.84864827
H     -0.54411094    -0.61086437     0.51313895
H      1.79185225    -0.59725653    -2.64216366
      13
Molecule       8787 -1365.46123207   CNC(=O)C(=O)C#C
C     -0.06351510     1.44867790     0.07117720
N      0.14708418     0.01982834    -0.02700311
C      0.59231322    -0.58397643    -1.14833937
O      0.87382486    -0.04823362    -2.20385644
C      0.71967141    -2.11127876    -0.95743775
O      0.43806952    -2.64335532     0.09675898
C      1.19042378    -2.84051369    -2.10845943
C      1.58045978    -3.48477087    -3.04697836
H      0.56763766     1.88849990     0.85086853
H      0.19969512     1.88858277    -0.89179661
H     -1.11027203     1.67931087     0.29665201
H     -0.03635665    -0.58829693     0.75817299
H      1.92589903    -4.04487339    -3.88214677
      12
Molecule       8788 -1292.52706151   COC(=O)C(=O)C#C
C     -0.03131308     1.38065139     0.04093973
O      0.02427925    -0.05300648    -0.03148382
C      0.63638586    -0.54303462    -1.10557122
O      1.13267978     0.10062298    -1.99415371
C      0.63944085    -2.08624139    -1.08265009
O      0.14036344    -2.72075254    -0.18600784
C      1.28928329    -2.68985403    -2.22333477
C      1.81849089    -3.24381931    -3.15122918
H      0.97778283     1.79931395     0.06291998
H     -0.56414559     1.78450468    -0.82329358
H     -0.56347711     1.60782075     0.96362603
H      2.28951729    -3.72319163    -3.97514031
      11
Molecule       8789 -1202.97142013   COC(=O)C(=O)C#N
C      0.78661212     1.27492376    -0.03779473
O      0.98135259    -0.06788929    -0.52085454
C     -0.03447331    -0.58880832    -1.20791531
O     -1.07939422    -0.06204884    -1.46186255
C      0.30474253    -2.02314010    -1.66375920
O     -0.47461120    -2.67637101    -2.29874752
C      1.62480754    -2.54664281    -1.28260743
N      2.65476548    -2.98942459    -0.99988878
H      0.61693768     1.95302699    -0.87702337
H     -0.07498378     1.30964777     0.63254712
H      1.70239888     1.53192489     0.49147660
      12
Molecule       8790 -1277.24281337   OCC(=O)C(=O)C#C
O      0.01386353     1.41137417     0.00945641
C     -0.01170505     0.01002227     0.00239847
C     -1.45482933    -0.45643912     0.01349892
O     -2.41209959     0.27039203     0.02629419
C     -1.62349422    -1.99321760     0.00696948
O     -0.65384900    -2.72172582    -0.00598385
C     -2.98425159    -2.47478333     0.01721502
C     -4.11344702    -2.89094735     0.02569070
H      0.93374987     1.69123431     0.00189805
H      0.47253428    -0.43371947    -0.88336944
H      0.48897073    -0.44285382     0.87430749
H     -5.11180996    -3.25711582     0.03356110
      11
Molecule       8791 -1188.06807024   OCC(=O)C(=O)C#N
O      0.00255117     1.41712900     0.00936094
C     -0.00547898     0.01916387     0.00197299
C     -1.44034144    -0.46159620     0.01313982
O     -2.41721767     0.23749159     0.02623437
C     -1.60279172    -1.99367535     0.00655177
O     -0.67211589    -2.75771683    -0.00651395
C     -2.99846638    -2.46375840     0.01758086
N     -4.07591333    -2.88238740     0.02580524
H      0.91749354     1.71340120     0.00125735
H      0.48154886    -0.42195050    -0.88466698
H      0.49835250    -0.43131579     0.87441520
      14
Molecule       8792 -1440.50446196   CCC(=O)C(=O)C=O
C     -0.46660596     1.39945102    -0.24207236
C     -0.23257617    -0.10673700    -0.31597820
C      0.84077218    -0.49927069    -1.30033054
O      1.43950534     0.25842793    -2.02529854
C      1.26831533    -1.97784087    -1.31162648
O      1.43047626    -2.61100962    -0.29602779
C      1.52704248    -2.64845745    -2.66801217
O      1.01643844    -2.27815202    -3.68902696
H      0.43817093     1.91923337     0.08343638
H     -0.74017592     1.80086021    -1.22108073
H     -1.26909326     1.62796582     0.46373818
H      0.04413215    -0.53743394     0.65476060
H     -1.14767572    -0.64347945    -0.60844595
H      2.15479473    -3.56091171    -2.58459186
      14
Molecule       8793 -1387.70079517   CNC(=N)C(=O)C=O
C      0.22152018     1.35568092     0.17587212
N      0.07677210    -0.06275501    -0.06139736
C      0.69329310    -0.68112926    -1.10040520
N      1.47513066    -0.06021945    -1.90885961
C      0.34269386    -2.15058592    -1.17293230
O     -0.43504543    -2.66843208    -0.39913878
C      0.94598600    -3.08237891    -2.23803055
O      1.72701369    -2.77993275    -3.10026681
H      1.27782085     1.62039856     0.28963278
H     -0.17503123     1.94621107    -0.65901314
H     -0.31544873     1.61938878     1.08878581
H     -0.56790639    -0.61487362     0.47803958
H      1.85047010    -0.70066645    -2.60357894
H      0.55559418    -4.11344602    -2.10758301
      13
Molecule       8794 -1334.89273580   CNC(=O)C(=O)C=O
C     -0.14613293     1.41816941     0.08105752
N     -0.02558941    -0.02509392     0.12392433
C      0.64116918    -0.68306854     1.09189394
O      1.22359679    -0.18684692     2.04471094
C      0.61515915    -2.20693769     0.89911326
O      0.05081530    -2.73154566    -0.02818172
C      1.36028383    -3.03653836     1.97103616
O      1.39109064    -4.23518916     1.89904622
H      0.29777025     1.82270834    -0.83449457
H     -1.19570343     1.72654330     0.12839132
H      0.38471918     1.82088407     0.94467007
H     -0.44893352    -0.60031715    -0.59028764
H      1.84259619    -2.45801173     2.77633746
      12
Molecule       8795 -1261.71069900   COC(=O)C(=O)C=O
C     -0.02715953     1.39633769     0.03145819
O      0.01790170    -0.04068130    -0.02447481
C      0.62617052    -0.55221486    -1.08753607
O      1.13122219     0.07659571    -1.98738462
C      0.62837003    -2.09059652    -1.06648313
O      0.13322890    -2.73688343    -0.18590916
C      1.32465402    -2.75821372    -2.27952188
O      1.38203663    -3.95430939    -2.36102492
H      0.98521107     1.80684653     0.04311089
H     -0.56252334     1.79244917    -0.83458744
H     -0.55268401     1.63673590     0.95419301
H      1.74844925    -2.07433426    -3.03540166
      18
Molecule       8797 -1705.15909056   CCC(=O)C(=N)NC
C      0.05896926     1.54810287     0.04349064
C      0.08485526     0.02304288    -0.00677983
C      0.77623841    -0.52031470    -1.23472337
O      1.26376366     0.18773602    -2.09235311
C      0.85519783    -2.03613623    -1.38559397
N      0.33455723    -2.77171863    -0.47092653
N      1.49784696    -2.40264299    -2.52404909
C      1.71153361    -3.77274225    -2.91433207
H      1.07161771     1.96036221     0.03984083
H     -0.46236623     1.96279732    -0.82351864
H     -0.44978227     1.89165820     0.94826164
H      0.58124703    -0.41117226     0.86929694
H     -0.92242558    -0.40919787     0.02233176
H      0.44566611    -3.76623102    -0.67450233
H      1.82470335    -1.63983335    -3.09728964
H      2.30988676    -4.31829722    -2.17174013
H      0.76254944    -4.31115560    -3.04328554
H      2.24686667    -3.79533418    -3.86490958
      18
Molecule       8798 -1759.72480394   CCC(=O)C(=O)CC
C     -0.04569612     1.56094478     0.06376200
C      0.01976815     0.03968856    -0.03385407
C      0.73088740    -0.44997989    -1.27564224
O      1.20590005     0.27808350    -2.11719416
C      0.83729468    -1.98828534    -1.44466989
O      0.36228784    -2.71634866    -0.60311455
C      1.54844678    -2.47795385    -2.68643918
C      1.61391490    -3.99921007    -2.78405264
H      0.95671767     1.99711889     0.07731066
H     -0.57275410     1.98722309    -0.79400491
H     -0.56693645     1.86518702     0.97524319
H      0.52359917    -0.40737704     0.83300862
H     -0.97845672    -0.41704703    -0.02337058
H      1.04463995    -2.03088802    -3.55331553
H      2.54667227    -2.02121860    -2.69689505
H      0.61150172    -4.43538485    -2.79763282
H      2.13518381    -4.30345231    -3.69551749
H      2.14094604    -4.42548784    -1.92626907
      16
Molecule       8799 -1566.57299682   CCC(=O)C(=O)CO
C      0.02696790     1.53935650     0.00954556
C     -0.05118299     0.01563021     0.00266604
C     -1.46716771    -0.51082677     0.01350591
O     -2.45600763     0.18797391     0.02655093
C     -1.62625359    -2.04993393     0.00679689
O     -0.66072936    -2.77088269    -0.00649693
C     -3.06115571    -2.54398247     0.01741202
O     -3.06522199    -3.94657833     0.00965572
H      1.06884630     1.86986122     0.00136518
H     -0.47623271     1.96248111    -0.86395368
H     -0.45962819     1.95367769     0.89656559
H      0.45507355    -0.41962244    -0.86892574
H      0.47144723    -0.42822553     0.86014936
H     -3.55390133    -2.10925738     0.90279884
H     -3.57025148    -2.09950382    -0.85377458
H     -3.98080041    -4.23996166     0.01683166
      17
Molecule       8800 -1655.18235392   CCC(=O)C(=O)NC
C     -0.03383906     1.54425079     0.02769000
C      0.12375517     0.02720481     0.00539556
C      0.68337144    -0.50112209    -1.29104912
O      0.98567319     0.19318084    -2.23716332
C      0.86302021    -2.03670818    -1.36473970
O      0.56757035    -2.76071423    -0.42830178
N      1.36687875    -2.43203591    -2.55289869
C      1.63189918    -3.81550830    -2.88245480
H      0.92747231     2.04169846    -0.12673669
H     -0.70503441     1.88150405    -0.76677403
H     -0.44214444     1.87343915     0.98678409
H      0.77452802    -0.33583704     0.81148153
H     -0.82625103    -0.49289602     0.18449623
H      1.55322427    -1.69163428    -3.21427956
H      1.04387276    -4.13667893    -3.74922572
H      2.69315278    -3.97467355    -3.10298910
H      1.35254768    -4.41976215    -2.01796451
      16
Molecule       8801 -1582.09005097   CCC(=O)C(=O)OC
C     -0.04200019     1.52920276    -0.03110428
C      0.03319932     0.00822034     0.05970800
C      0.77014922    -0.47668169     1.28779710
O      1.25643116     0.24205463     2.12269013
C      0.86363187    -2.01771725     1.40878017
O      0.38910318    -2.77068897     0.59359365
O      1.52202812    -2.38687641     2.50682874
C      1.65393601    -3.80358705     2.69535244
H      0.95776218     1.97035474    -0.06216591
H     -0.58203084     1.83299381    -0.93163487
H     -0.55511425     1.94929157     0.83799781
H     -0.96243806    -0.45429393     0.06705841
H      0.52451763    -0.43355723    -0.81705370
H      0.66937530    -4.27231920     2.76854978
H      2.19586561    -4.25132298     1.85853942
H      2.20931844    -3.92719850     3.62418845
      16
Molecule       8802 -1515.42030743   CNC(=N)C(=O)CO
C     -0.12235045     1.36494734    -0.02990447
N     -0.02329523    -0.06844054     0.12368360
C      0.60574786    -0.63917272     1.17727920
N      1.15459069     0.05837510     2.10749618
C      0.57588496    -2.15595373     1.11313581
O      0.03272731    -2.73603588     0.19360822
C      1.23572537    -2.96694608     2.21632512
O      1.10424544    -4.33609831     1.98247495
H      0.87134283     1.82415792    -0.08144611
H     -0.66889810     1.58709538    -0.94801966
H     -0.64667542     1.81588512     0.82021291
H     -0.42290106    -0.69505004    -0.55465391
H      1.57918792    -0.53318021     2.81675819
H      2.29625874    -2.67248500     2.27521872
H      0.77795995    -2.68075624     3.17728816
H      0.61066858    -4.41335643     1.15102341
      16
Molecule       8803 -1528.89670079   CNC(=N)C(=O)OC
C     -0.03699242     1.40687068     0.01812778
N     -0.00267375    -0.03019521    -0.11956329
C      0.64372928    -0.63602176    -1.14597174
N      1.24049922     0.01353308    -2.07503013
C      0.55699366    -2.15014881    -1.03458126
O      0.00157279    -2.72595453    -0.12875476
O      1.16927715    -2.76212724    -2.05329649
C      1.13711857    -4.19616967    -2.02206323
H      0.97044160     1.82074899     0.14724909
H     -0.46756433     1.87130720    -0.87563597
H     -0.64509969     1.66695967     0.88647862
H     -0.40533451    -0.63298823     0.57759534
H      1.64578766    -0.63826962    -2.74222821
H      0.10512109    -4.55460955    -2.03889614
H      1.67258141    -4.52308947    -2.91264978
H      1.62657523    -4.56865159    -1.11900914
      15
Molecule       8804 -1462.21942714   CNC(=O)C(=O)CO
C     -0.01525993     1.44042219     0.04913080
N      0.15216463     0.00586410    -0.03843190
C      0.59039515    -0.62343959    -1.14725446
O      0.90118275    -0.10050596    -2.20604371
C      0.67074477    -2.15284607    -0.95302847
O      0.36316129    -2.66909100     0.09365040
C      1.15819235    -2.90614033    -2.17045480
O      1.19268753    -4.27918490    -1.88575321
H      0.61979795     1.86573425     0.83377693
H      0.27270296     1.86614393    -0.91330962
H     -1.05682731     1.70535195     0.26097185
H     -0.05834824    -0.59426073     0.74681929
H      0.48685385    -2.64462808    -3.00490622
H      2.14097999    -2.48608485    -2.44076589
H      1.50475866    -4.73578887    -2.67210870
      16
Molecule       8805 -1551.49645431   CNC(=O)C(=O)NC
C      0.00126655     1.43431093     0.00878987
N     -0.09362476    -0.00877497     0.00277254
C     -1.25935994    -0.67742469     0.00982839
O     -2.38167088    -0.19084831     0.02192458
C     -1.03200854    -2.20448546     0.00065716
O      0.09029437    -2.69108059    -0.01140467
N     -2.19775221    -2.87310944     0.00765123
C     -2.29268307    -4.31619502     0.00166943
H      0.53612212     1.79214294     0.89524046
H      0.52066364     1.80058922    -0.88338730
H     -1.01412759     1.83359346     0.01950371
H      0.72966703    -0.59629794    -0.00714393
H     -3.02102152    -2.28555803     0.01750808
H     -2.82757009    -4.67400059    -0.88476894
H     -1.27731653    -4.71554477    -0.00904297
H     -2.81207938    -4.68243828     0.89386056
      15
Molecule       8806 -1476.75191893   CNC(=O)C(=O)OC
C     -0.06152092     1.41851124    -0.01137395
N     -0.02605820    -0.01848615     0.15386983
C      0.76916518    -0.63362390     1.05893994
O      1.53561376    -0.09604745     1.83114800
C      0.57514714    -2.16458672     0.98699266
O     -0.18870108    -2.70166123     0.21769718
O      1.34504649    -2.79349028     1.86598648
C      1.23153184    -4.22458485     1.87129490
H      0.64155228     1.84997567     0.70257220
H      0.23439825     1.70803123    -1.02559061
H     -1.06299932     1.81562583     0.18712416
H     -0.60416559    -0.62281149    -0.41113271
H      0.20771014    -4.52511439     2.10711622
H      1.50411793    -4.63244324     0.89482709
H      1.92137173    -4.57093017     2.63966532
      14
Molecule       8807 -1388.86231519   COC(=O)C(=O)CO
C     -0.01273303     1.37326828     0.00642190
O      0.02560772    -0.06160214    -0.03547750
C      0.63184101    -0.58488139    -1.09756684
O      1.13556052     0.04240014    -1.99853902
C      0.62555451    -2.12953379    -1.05959749
O      0.12331203    -2.74642330    -0.16182095
C      1.31214092    -2.75250447    -2.26108436
O      1.25909950    -4.14815121    -2.14372197
H      1.00099595     1.78128488     0.01889009
H     -0.54114754     1.76612121    -0.86570617
H     -0.54141411     1.62691244     0.92419916
H      0.81040575    -2.36809992    -3.16472203
H      2.33952424    -2.35343269    -2.29828379
H      1.69582775    -4.52681077    -2.91198165
      14
Molecule       8808 -1404.09510755   COC(=O)C(=O)OC
C     -0.01607589     1.36106265     0.00965120
O      0.02974125    -0.07240643    -0.04494857
C      0.64065520    -0.57651730    -1.11794690
O      1.13660332     0.05946850    -2.00811642
C      0.61759589    -2.11677658    -1.04873191
O      0.12172858    -2.75276101    -0.15851684
O      1.22844946    -2.62088875    -2.12176448
C      1.27428457    -4.05435809    -2.17635480
H      0.99533258     1.77483688     0.02053202
H     -0.55076456     1.75888780    -0.85641740
H     -0.54179040     1.60340808     0.93227006
H      1.80913509    -4.45215973    -1.31037479
H      0.26288347    -4.46815374    -2.18705109
H      1.79984536    -4.29670480    -3.09906092
      14
Molecule       8809 -1373.36157629   OCC(=O)C(=O)CO
O     -0.02497048     1.40769258     0.00949985
C     -0.02687646     0.00567231     0.00256479
C     -1.45951568    -0.49031012     0.01341520
O     -2.43010021     0.22546031     0.02607946
C     -1.61568797    -2.02602251     0.00688137
O     -0.64510539    -2.74179195    -0.00598526
C     -3.04832986    -2.52200335     0.01744427
O     -3.05023829    -3.92402234     0.01025649
H      0.89003575     1.70290000     0.00213071
H      0.46575963    -0.42998050    -0.88260021
H      0.48199132    -0.43866527     0.87414238
H     -3.54107888    -2.08651269     0.90262731
H     -3.55708433    -2.07750372    -0.85411573
H     -3.96524894    -4.21922735     0.01715889
      18
Molecule       8810 -1705.48163042   CCC(=O)C(N)=NC
C     -0.00669373     1.51389362     0.06150489
C      0.09718765    -0.00759993     0.00016099
C      0.78803741    -0.50568233    -1.24873847
O      1.23983341     0.23488085    -2.09921322
C      0.91034992    -2.00787469    -1.43705713
N      1.65648571    -2.34591532    -2.53314738
N      0.35329922    -2.78227861    -0.58342440
C      0.49048537    -4.21058298    -0.79580516
H      0.98229736     1.97867030     0.02913352
H     -0.57598043     1.90512844    -0.78608577
H     -0.50476440     1.82537419     0.98371513
H      0.64103490    -0.41523625     0.86123962
H     -0.88378368    -0.49290012     0.05398970
H      1.86219595    -1.58234527    -3.16073297
H      1.57431279    -3.26651385    -2.92821552
H      1.54571862    -4.52302634    -0.84225999
H      0.01145676    -4.75283602     0.02270219
H      0.01281163    -4.53912037    -1.73400420
      16
Molecule       8811 -1517.66867386   CN=C(N)C(=O)CO
C     -0.03117178     1.41801028     0.05914234
N     -0.03069695    -0.03221830     0.05299022
C      0.57110208    -0.61714502    -0.91318614
N      1.25702019    -0.06555176    -1.95927828
C      0.57609717    -2.12355776    -0.92415504
O      1.07502795    -2.73642584    -1.84995520
C     -0.05349923    -2.86912908     0.23456845
O      0.02771804    -4.25343896     0.04422126
H      0.98980760     1.83082180     0.05723845
H     -0.55371036     1.83536079    -0.81731745
H     -0.54341388     1.78203122     0.95221663
H      1.10899662     0.89754814    -2.20552516
H      1.52421798    -0.70216430    -2.69478541
H      0.45331403    -2.55383593     1.15885208
H     -1.09483603    -2.53315417     0.33757882
H      0.49537172    -4.37624090    -0.79556368
      17
Molecule       8812 -1600.78920563   CNC(=O)C(N)=NC
C      0.00170595     1.38504170     0.09399862
N      0.10774476    -0.05054520    -0.03283469
C      0.64092650    -0.66031567    -1.10697597
O      1.10748318    -0.10402868    -2.09363456
C      0.61892991    -2.18157940    -1.00923007
N      1.24694982    -2.76310917    -2.06701161
N      0.06721417    -2.73428166     0.00508579
C      0.07228790    -4.18366006     0.06425410
H      0.53991782     1.74620737     0.97747412
H      0.44293414     1.83136929    -0.79853693
H     -1.04448302     1.70244954     0.17129164
H     -0.24139047    -0.68013178     0.67844489
H      1.49167516    -2.13221273    -2.81678247
H      1.11281206    -3.73699815    -2.27228971
H      1.09283123    -4.59673010     0.03200918
H     -0.39596137    -4.51659551     0.99356354
H     -0.49027542    -4.63676749    -0.76878355
      16
Molecule       8813 -1526.22602049   COC(=O)C(N)=NC
C     -0.01609879     1.35374199    -0.04984786
O     -0.02517641    -0.07952488    -0.07244885
C     -1.23197167    -0.63765161    -0.06083954
O     -2.27494133    -0.02077718    -0.03992144
C     -1.19183741    -2.15164032    -0.07064926
N     -2.45082784    -2.68167205    -0.21159335
N     -0.07741891    -2.76508042     0.02106580
C     -0.12361786    -4.21493102     0.00507643
H      1.03503918     1.63999607    -0.06094534
H     -0.53392054     1.75548655    -0.92454836
H     -0.50730569     1.72763459     0.85213554
H     -3.21022412    -2.03062591    -0.07960416
H     -2.60908557    -3.63504004     0.06655107
H     -0.67207505    -4.62379127     0.87038375
H     -0.61088131    -4.60509154    -0.90244736
H      0.89234276    -4.61440287     0.04368860
      16
Molecule       8814 -1591.82209532   CC(C#C)C(=O)CO
C     -0.30238757     1.60294425     1.18661776
C     -0.24326541     0.40014466     0.22492950
C      0.64439492    -0.65561140     0.70409338
C      1.38649734    -1.50475700     1.11984644
C     -1.65430765    -0.10673376    -0.12616425
O     -2.60592745     0.64243542    -0.12771730
C     -1.84515285    -1.55791387    -0.53072636
O     -3.15289058    -1.79922614    -0.95509499
H      0.69178299     2.03873037     1.30447924
H     -0.98749020     2.35486895     0.79267424
H     -0.66072069     1.28845389     2.16999966
H      0.15043550     0.75567671    -0.74164726
H      2.03980902    -2.26048973     1.48095142
H     -1.11427778    -1.80275531    -1.31830938
H     -1.57164021    -2.18348233     0.33430362
H     -3.62605601    -0.96376186    -0.81613004
      15
Molecule       8815 -1508.21963627   CC(C#N)C(=O)CO
C      0.53900318     1.64606346    -0.25344215
C     -0.18139128     0.40739818     0.31135704
C     -0.22237488    -0.69269610    -0.65368158
N     -0.24554007    -1.55609945    -1.42155781
C      0.39990939    -0.02523593     1.67527345
O      0.88852625     0.79399881     2.41763347
C      0.30356852    -1.47835936     2.09926852
O      0.74305752    -1.65862385     3.41005269
H      1.56642967     1.40050094    -0.53176158
H      0.01753941     2.01832806    -1.13717171
H      0.56322812     2.42214786     0.51212235
H     -1.22565819     0.67615805     0.53211357
H     -0.74025689    -1.81128487     1.97695698
H      0.89199264    -2.07602349     1.38286697
H      1.07399501    -0.79498227     3.70017673
      18
Molecule       8816 -1778.84501746   CCC(=O)C(C)C#C
C     -0.11227183     1.59443247     0.53910393
C      0.05564000     0.26648094     1.27178002
C      1.02358875    -0.67902133     0.58835959
O      1.52367201    -0.44048605    -0.48538014
C      1.42479801    -1.98295124     1.32301545
C      2.82547594    -1.76949818     1.95185733
C      0.45819612    -2.45003194     2.30946727
C     -0.32294192    -2.84545231     3.13378365
H     -0.45784397     1.43231855    -0.48475407
H     -0.83716619     2.23023700     1.05473977
H      0.83766326     2.13245249     0.47844205
H      0.39106584     0.40870785     2.30799305
H     -0.90053744    -0.26455636     1.36923952
H      1.52579072    -2.73485086     0.53168011
H      2.79140208    -1.00188807     2.73047877
H      3.17942983    -2.69759786     2.40635580
H      3.52884435    -1.45796323     1.17634460
H     -1.02010453    -3.19614339     3.85410232
      17
Molecule       8817 -1696.92302878   CCC(=O)C(C)C#N
C      0.05836198     1.58225495    -0.15426089
C     -0.39285126     0.16368903    -0.49325223
C     -1.09801836    -0.53297794     0.65335864
O     -1.38094706     0.01532839     1.68817344
C     -1.41287103    -2.05010145     0.47966886
C     -2.39730063    -2.56191033     1.54325462
C     -1.86305618    -2.36172662    -0.87695784
N     -2.23264642    -2.59943685    -1.94637915
H      0.54658591     2.04329639    -1.01667007
H     -0.79294244     2.20260028     0.13553228
H      0.76198541     1.58192312     0.68244839
H     -1.07903322     0.15723929    -1.35058522
H      0.45005636    -0.46577613    -0.81037427
H     -0.44326232    -2.55384846     0.61299862
H     -2.02635858    -2.29607004     2.53365561
H     -3.37857000    -2.10040105     1.41299963
H     -2.50732864    -3.64592492     1.47172832
      16
Molecule       8818 -1592.57259665   CCC(=O)C(O)C#C
C     -0.07884923     1.51436852     0.00342967
C     -0.02993707    -0.00557221     0.14474748
C      0.79057365    -0.47735823     1.32105810
O      1.36324984     0.26586627     2.08476047
C      0.92861665    -2.00702936     1.56136996
O      1.81823990    -2.24117122     2.61766926
C     -0.39607708    -2.59264923     1.80034407
C     -1.48366822    -3.06375774     1.99959640
H      0.92447864     1.92978596    -0.11973647
H     -0.67998375     1.79770085    -0.86443323
H     -0.51689710     1.97509576     0.89231323
H     -1.03303587    -0.43637000     0.25076906
H      0.38682281    -0.47833721    -0.75581465
H      1.33797138    -2.44137700     0.63405632
H      1.99238555    -1.36085830     2.99305936
H     -2.43844290    -3.49270823     2.18105125
      15
Molecule       8819 -1508.69968102   CCC(=O)C(O)C#N
C      0.11025097     1.50087663     0.12867948
C      0.12491404    -0.01751042    -0.03701082
C      0.80167953    -0.47930051    -1.30214000
O      1.29422774     0.25554011    -2.12434108
C      0.86038691    -2.00967874    -1.60020944
O      1.45153363    -2.23831783    -2.83915898
C      1.58356766    -2.69289834    -0.50770515
N      2.13956518    -3.20987130     0.36348949
H      1.12709507     1.89973658     0.15609517
H     -0.41030000     1.98189898    -0.70308130
H     -0.39378676     1.77531541     1.05850055
H      0.62729152    -0.51063384     0.80549459
H     -0.89336604    -0.43170703    -0.03956988
H     -0.17390994    -2.38837252    -1.59343978
H      1.77761730    -1.36647521    -3.12535510
      15
Molecule       8820 -1447.39702597   CNC(=N)C(O)C#N
C     -0.27944515     1.40452889    -0.09808552
N     -0.10881528    -0.02934607    -0.21944903
C      0.80950605    -0.56312027    -1.06847998
N      1.63486298     0.15933478    -1.72182380
C      0.76979925    -2.11085358    -1.05293245
O     -0.52661403    -2.64365249    -0.82911207
C      1.37575779    -2.66732985    -2.27405364
N      1.82082114    -3.11637918    -3.24099261
H      0.67623371     1.87338710     0.15009916
H     -0.63554668     1.85713581    -1.03196980
H     -0.99833789     1.60847687     0.69797513
H     -0.82949766    -0.64719814     0.11334350
H      2.26122091    -0.40574469    -2.29121200
H      1.36518843    -2.44686561    -0.19567653
H     -1.05609412    -2.49093758    -1.62149338
      17
Molecule       8821 -1672.81034992   CNC(=O)C(C)C#C
C     -0.14823649     1.41934066     0.89965901
N      0.15206958     0.02059525     1.12953877
C      0.66678148    -0.78185448     0.16740086
O      0.92476509    -0.41640393    -0.96606393
C      0.91944973    -2.25856452     0.57140196
C      2.36746534    -2.64708801     0.20110105
C      0.60495200    -2.57558665     1.96046108
C      0.35714026    -2.82940750     3.11059384
H      0.10578216     1.64334604    -0.13700773
H     -1.21131286     1.62869986     1.06214570
H      0.43999928     2.06574024     1.56050357
H     -0.01548305    -0.38417601     2.03753181
H      0.24333247    -2.83361433    -0.07531525
H      3.08242431    -2.12642380     0.84418102
H      2.51682773    -3.72258882     0.32021052
H      2.55276889    -2.36242322    -0.83562413
H      0.13688861    -3.07142077     4.12112311
      16
Molecule       8822 -1590.23700640   CNC(=O)C(C)C#N
C     -0.10240925     1.48663688     0.87019120
N      0.18111205     0.08796978     1.13655211
C      0.87683776    -0.68637026     0.27235272
O      1.32713193    -0.30532863    -0.79164677
C      1.08665193    -2.17102806     0.68392107
C      2.57146749    -2.55836102     0.52723747
C      0.57804972    -2.48611669     2.01735069
N      0.16578639    -2.69133497     3.07860713
H      0.32303799     1.73005033    -0.10353362
H     -1.18155715     1.67047470     0.84871804
H      0.34909612     2.13100823     1.63176641
H     -0.13818279    -0.31719131     2.00277194
H      0.49860756    -2.75007676    -0.03895674
H      2.89667868    -2.25888983    -0.46961440
H      3.18711323    -2.04387121     1.26944030
H      2.70387388    -3.63516378     0.65097730
      16
Molecule       8823 -1548.73917771   CNC(=O)C(N)C#C
C     -0.23771550     1.39994002     0.10685068
N     -0.21841853    -0.02236400     0.39089162
C      0.86833281    -0.65547422     0.88783408
O      1.93236437    -0.11460199     1.13581112
C      0.74141444    -2.20231818     1.07410427
N      1.64391396    -2.70669836     2.11179733
C     -0.63078748    -2.65026521     1.29223425
C     -1.77053920    -2.98996137     1.47136545
H      0.76875010     1.78324651     0.27767648
H     -0.52423312     1.58873736    -0.93308887
H     -0.93637535     1.92928350     0.76450486
H     -1.06785528    -0.55765668     0.29941423
H      1.08341612    -2.61791310     0.11314942
H      2.48906355    -2.13999280     2.04289814
H      1.24400973    -2.48633022     3.02084502
H     -2.76911145    -3.31345683     1.63495244
      15
Molecule       8824 -1465.30112614   CNC(=O)C(N)C#N
C      0.16389097     1.42388257     0.13842017
N      0.41350816    -0.00111347     0.00177586
C      0.33423519    -0.64359748    -1.18331148
O      0.04464732    -0.12354405    -2.24515859
C      0.56973484    -2.19153608    -1.16078401
N      1.09465009    -2.70499015    -2.42198689
C      1.39722600    -2.61711367    -0.02956670
N      2.03932373    -2.88865197     0.89271687
H      1.06936427     1.95438523     0.45105493
H     -0.15130162     1.79913409    -0.83528515
H     -0.62625609     1.61196918     0.87209527
H      0.72919329    -0.51747993     0.80841257
H     -0.42863072    -2.62752553    -1.00941282
H      0.59760776    -2.19901980    -3.15416818
H      2.06856020    -2.42577234    -2.51396519
      15
Molecule       8825 -1485.19882389   CNC(=O)C(O)C#C
C      0.01558143     1.39750702     0.04166216
N     -0.12991076    -0.04171617    -0.08348375
C     -1.31417959    -0.67144567     0.03720480
O     -2.37928364    -0.12973041     0.29011553
C     -1.28916312    -2.22232565    -0.09634475
O     -2.60778912    -2.67921264    -0.21795673
C     -0.44353614    -2.66766986    -1.20573186
C      0.28311821    -3.02182863    -2.09563713
H      0.24615377     1.86133756    -0.92375487
H     -0.93069691     1.79638256     0.40753475
H      0.81110196     1.64518658     0.75110871
H      0.65028152    -0.58818949    -0.41510382
H     -0.83962758    -2.59567682     0.84202661
H     -3.14637671    -1.89083173    -0.02226076
H      0.90732513    -3.34924034    -2.89051368
      14
Molecule       8826 -1401.42191721   CNC(=O)C(O)C#N
C      0.00397767     1.42984303     0.06214850
N     -0.10382541    -0.01971074     0.00446656
C     -1.28332190    -0.66452304     0.00813215
O     -2.38215710    -0.14225179     0.09377560
C     -1.22864138    -2.22316496    -0.05241611
O     -2.51912134    -2.71565316    -0.22095956
C     -0.32009672    -2.67196506    -1.12443253
N      0.44002321    -2.99089205    -1.93456935
H      0.37585524     1.83492700    -0.88451535
H     -0.99099823     1.83073630     0.25433061
H      0.67866938     1.73246604     0.86815738
H      0.73044305    -0.55851097    -0.17231870
H     -0.79577028    -2.57086860     0.90066456
H     -3.08241821    -1.91933592    -0.17911550
      16
Molecule       8827 -1603.71904734   COC(=O)C(C)C#C
C      0.79984346     1.37618313    -0.01692368
O      0.88315246    -0.04858150    -0.15940112
C      0.02346523    -0.58962793    -1.03830648
O     -0.80006125     0.03417397    -1.65432370
C      0.23849375    -2.10787137    -1.13773626
C     -0.98072958    -2.78992791    -1.77936658
C      1.47142442    -2.37325528    -1.87778241
C      2.46804962    -2.59633950    -2.51067568
H      1.00553264     1.86954842    -0.97004988
H     -0.19553068     1.67085010     0.32465018
H      1.55383081     1.64401964     0.72290555
H      0.37261639    -2.47144047    -0.11120003
H     -1.87538886    -2.60928080    -1.17819603
H     -1.15527049    -2.38895782    -2.77904752
H     -0.81160018    -3.86646002    -1.85162660
H      3.35448913    -2.79420848    -3.06083860
      15
Molecule       8828 -1521.06224507   COC(=O)C(C)C#N
C      0.80741936     1.41259506    -0.05215104
O      0.93730586    -0.00600451    -0.24349276
C     -0.03462053    -0.58498657    -0.95655773
O     -0.99144052    -0.01733904    -1.41072891
C      0.21434970    -2.09897050    -1.08483035
C     -0.85753136    -2.77303680    -1.95526239
C      1.56658893    -2.36298312    -1.58388343
N      2.61892783    -2.59368795    -2.00108411
H      0.79336901     1.92621240    -1.01602526
H     -0.11458757     1.64145095     0.48742286
H      1.67866804     1.71070847     0.52952557
H      0.16925043    -2.49917280    -0.06310711
H     -0.69513363    -3.85233697    -1.98441591
H     -1.84598123    -2.56643072    -1.54194290
H     -0.82620298    -2.38283471    -2.97412899
      15
Molecule       8829 -1479.94907968   COC(=O)C(N)C#C
C     -0.04265503     1.35583514     0.02374333
O     -0.03084282    -0.07632871    -0.08053857
C      0.60745686    -0.56791727    -1.14872683
O      1.12237321     0.09539460    -2.01045539
C      0.62155139    -2.10374170    -1.12134067
N      0.71490055    -2.57900875    -2.50202109
C      1.71226535    -2.54076761    -0.23663108
C      2.61915604    -2.92806078     0.45132281
H      0.97733342     1.74271261     0.08574403
H     -0.53770487     1.79784713    -0.84406138
H     -0.59406763     1.58022480     0.93624250
H     -0.32965202    -2.43176291    -0.68589740
H      1.41401023    -2.01483540    -2.97875669
H      1.04381807    -3.53893695    -2.50599397
H      3.41734880    -3.26851824     1.06382424
      14
Molecule       8830 -1396.09749937   COC(=O)C(N)C#N
C      0.10341306     1.33758769     0.15028953
O      0.22134493    -0.08981989     0.01196952
C      0.58246679    -0.52909964    -1.19508353
O      0.78385768     0.15769534    -2.16067107
C      0.67113516    -2.07802330    -1.21901381
N      1.02156541    -2.63749918    -2.51301299
C      1.61270321    -2.53835259    -0.18849452
N      2.36966745    -2.88600287     0.61117621
H      1.05897931     1.81912585    -0.06838136
H     -0.65695674     1.72353912    -0.53249665
H     -0.18538466     1.50893938     1.18628063
H     -0.32261595    -2.44654485    -0.93179508
H      0.35412694    -2.29690083    -3.19947880
H      1.92278069    -2.26730235    -2.80315746
      14
Molecule       8831 -1415.66324461   COC(=O)C(O)C#C
C     -0.06697907     1.35208737    -0.02174150
O     -0.04043277    -0.08369164    -0.10611200
C      0.66408393    -0.58857452    -1.11501055
O      1.23993763     0.05263283    -1.95928924
C      0.68331089    -2.12742689    -1.10508989
O      1.13653244    -2.59074345    -2.35131179
C      1.51031204    -2.59168849     0.01762603
C      2.19871013    -2.97394743     0.92467288
H      0.94465081     1.74298730     0.10855484
H     -0.50141934     1.77817387    -0.92884364
H     -0.68321257     1.58345583     0.84604796
H     -0.34647526    -2.47682970    -0.95531698
H      1.64338992    -1.85737464    -2.73231138
H      2.80484641    -3.31973078     1.72551805
      13
Molecule       8832 -1331.70624272   COC(=O)C(O)C#N
C      0.01801990     1.36449726    -0.02340191
O      0.09780832    -0.07449520     0.02777471
C      0.64781904    -0.58545158     1.11924280
O      1.10989328     0.03148301     2.04561453
C      0.65005569    -2.12728122     1.10329058
O      1.42707201    -2.61209768     2.15517548
C     -0.74705445    -2.61345587     1.16763332
N     -1.83469359    -2.99790050     1.22353753
H      1.01886439     1.79859981     0.02352536
H     -0.46041804     1.59544919    -0.97360149
H     -0.57872656     1.73710567     0.81157686
H      1.07146840    -2.45927580     0.14572053
H      1.53073589    -1.86880649     2.77089726
      14
Molecule       8833 -1403.27934524   OCC(=O)C(O)C#C
O      0.14691456     1.33011641     0.04344455
C      0.02748938    -0.05943634    -0.03629706
C     -1.41457628    -0.50734526     0.05692571
O     -2.30753997     0.30034502     0.19569618
C     -1.76452833    -2.00923941    -0.00802016
O     -3.12788297    -2.19767806     0.25701066
C     -1.35704415    -2.54244931    -1.31448035
C     -1.02503540    -2.96993769    -2.38715744
H     -0.75113571     1.67063510     0.16740703
H      0.44588035    -0.44439631    -0.97804127
H      0.58500776    -0.55804698     0.77527110
H     -1.17507985    -2.51472791     0.77391215
H     -3.52707543    -1.31422469     0.20959432
H     -0.73740175    -3.35820638    -3.33350010
      13
Molecule       8834 -1318.28067763   OCC(=O)C(O)C#N
O      0.14310202     1.34843122     0.12270402
C      0.02868978    -0.03984095     0.04260135
C     -1.41264940    -0.49143700     0.04468299
O     -2.32505410     0.30201829     0.08677118
C     -1.75727574    -2.00145883     0.01258847
O     -3.13269837    -2.19325209     0.11375807
C     -1.20032000    -2.59879238    -1.22019011
N     -0.74827136    -3.05393079    -2.18102289
H     -0.75743219     1.70246695     0.13137797
H      0.50664783    -0.43240458    -0.86949324
H      0.53789222    -0.53020893     0.88946515
H     -1.24800621    -2.47760663     0.86483792
H     -3.53032214    -1.31242194     0.01165402
      16
Molecule       8835 -1567.37244388   CC(C=O)C(=O)CO
C      0.33266937     1.69859780    -0.18795360
C     -0.04772515     0.27141634     0.20486064
C      0.35992300    -0.74144237    -0.87628470
O     -0.04380597    -1.87190931    -0.93072435
C      0.61377181    -0.16579172     1.51624911
O      1.63039788     0.34737976     1.92933990
C     -0.04680548    -1.28977820     2.29088516
O      0.71328344    -1.67402758     3.39661044
H      1.41907724     1.80179230    -0.24403116
H     -0.09782509     1.96210380    -1.15849938
H     -0.02859861     2.41565787     0.55275160
H     -1.13101040     0.15193899     0.32587796
H      1.08476256    -0.34570922    -1.62115025
H     -1.04964548    -0.93210326     2.58815130
H     -0.21628109    -2.13098649     1.60165885
H      1.44163784    -1.03614389     3.44508273
      18
Molecule       8836 -1707.04914908   CCC(=N)N(C)C=O
C     -0.23713146     1.65156609     0.03574756
C     -0.16270586     0.12471297     0.06463772
C     -1.52564281    -0.54532850     0.02060950
N     -2.56701419     0.18462098    -0.03370816
N     -1.55913583    -1.96002081     0.04287626
C     -2.85335361    -2.63586208     0.00172138
C     -0.42919724    -2.75895240     0.10250977
O     -0.44753492    -3.96872757     0.12233501
H      0.77320194     2.06979920     0.07006642
H     -0.73274735     2.00406181    -0.87081103
H     -0.80487370     2.03374992     0.88621481
H      0.43905896    -0.23178570    -0.78087080
H      0.36788603    -0.20221113     0.96779636
H     -3.42955769    -0.35512857    -0.05982202
H     -3.39274167    -2.38533838    -0.91713654
H     -2.65976180    -3.70649654     0.02775484
H     -3.46512096    -2.35510901     0.86479754
H      0.50644588    -2.18642142     0.13081968
      18
Molecule       8837 -1755.49476261   CCC(=O)C(C)C=O
C     -0.17313830     1.58711239     0.10093632
C     -0.16872090     0.06705789     0.24031886
C      1.13635565    -0.49417316     0.76960738
O      2.13920595     0.16446584     0.90666871
C      1.11517491    -1.99479309     1.15149147
C      2.51575938    -2.60524963     1.14972788
C      0.46148607    -2.09371536     2.53011099
O     -0.72248167    -2.01589778     2.73215091
H      0.64107054     1.92218401    -0.54611922
H     -1.12027512     1.93151092    -0.32283845
H     -0.03705998     2.06928518     1.07282856
H     -0.97632944    -0.29534844     0.88903753
H     -0.34886068    -0.41907604    -0.73010682
H      0.43799026    -2.50459436     0.45729053
H      2.49129590    -3.64414359     1.49223361
H      2.94611930    -2.58553637     0.14563171
H      3.18016934    -2.03301598     1.80171602
H      1.18301735    -2.22540696     3.36720074
      16
Molecule       8838 -1567.30718289   CCC(=O)C(O)C=O
C      0.11952317     1.50714769     0.10243896
C      0.13982710    -0.01341495    -0.04319816
C      0.83382260    -0.49149892    -1.29943000
O      1.35338671     0.25473288    -2.09851115
C      0.88943360    -2.00803901    -1.59633994
O      1.40874797    -2.24022548    -2.85827344
C      1.69328515    -2.71942574    -0.49171758
O      2.78033080    -3.19387045    -0.65618336
H      1.13465342     1.91044116     0.12180284
H     -0.40200232     1.97264886    -0.73743958
H     -0.38687879     1.79472868     1.02727513
H      0.63843465    -0.48565543     0.81565666
H     -0.87662766    -0.42965007    -0.04210660
H     -0.14129860    -2.39671280    -1.51526933
H      1.76218984    -1.38619755    -3.15669256
H      1.16881261    -2.76842383     0.49130142
      18
Molecule       8839 -1710.93468771   CCC(=O)N(C)C=N
C      0.01428457     1.55132122     0.03906081
C     -0.03922303     0.02512220     0.02255124
C     -1.46891187    -0.49765063     0.01547829
O     -2.42871426     0.24744846     0.02304439
N     -1.61725306    -1.88829392     0.00002759
C     -0.48199863    -2.80764435    -0.00919026
C     -2.90989324    -2.41279675    -0.00686194
N     -3.12640030    -3.66582186    -0.02093613
H      1.05260809     1.89425458     0.04391248
H     -0.48746302     1.96892518    -0.83677174
H     -0.48943697     1.94995113     0.92256354
H      0.48822508    -0.37301361    -0.85349141
H      0.48638823    -0.39178036     0.89094585
H      0.13908327    -2.68185652     0.88234546
H     -0.88853955    -3.81787368    -0.01997144
H      0.13978735    -2.66320355    -0.89741626
H     -3.65668691    -1.61977275     0.00125427
H     -4.12845950    -3.84462788    -0.02377889
      17
Molecule       8840 -1657.67356651   CCC(=O)N(C)C=O
C      0.03417254     1.56540018     0.04253790
C     -0.03048021     0.03972345     0.02360479
C     -1.46212059    -0.47322861     0.01365635
O     -2.41916933     0.27000983     0.01966741
N     -1.61804897    -1.87235937    -0.00203289
C     -0.49273241    -2.80430791    -0.00920657
C     -2.90951173    -2.40538059    -0.01098466
O     -3.14495578    -3.58976864    -0.02399344
H      1.07488043     1.90027967     0.04899320
H     -0.46312345     1.98799646    -0.83342249
H     -0.46702419     1.96635767     0.92642399
H      0.49348567    -0.36278026    -0.85266269
H      0.48938706    -0.38437322     0.89207094
H      0.12602056    -2.68917375     0.88484405
H     -0.91719872    -3.80773256    -0.02300600
H      0.13263494    -2.66732961    -0.89550019
H     -3.67218951    -1.61749547    -0.00389691
      16
Molecule       8841 -1523.77371348   CN(C=N)C(=O)CO
C     -0.00240653     1.50982430     0.01183377
N     -0.00938037     0.04738197    -0.02744832
C     -0.01675298    -0.67106675     1.17300763
N     -0.01766098    -0.08340700     2.29800464
C     -0.00844517    -0.65450963    -1.21670969
O     -0.01389324    -1.87352184    -1.27273803
C     -0.00017444     0.14861523    -2.51712317
O      0.00029096    -0.71703815    -3.60995148
H      0.89360716     1.91164440    -0.46922563
H     -0.88863159     1.92028589    -0.47987263
H     -0.00715871     1.80156320     1.06057077
H     -0.02127429    -1.74534339     0.99230081
H     -0.02348610    -0.76753337     3.05151324
H     -0.87979106     0.81196519    -2.53650020
H      0.88504881     0.80460017    -2.52992756
H     -0.00538447    -1.60839131    -3.22278895
      16
Molecule       8842 -1518.28175061   CN(C=O)C(=N)CO
C     -0.02836173     1.45791998    -0.02247116
N     -0.00763332    -0.00216962    -0.02854344
C     -0.02410204    -0.65440707     1.20219048
O     -0.06799609    -0.07764733     2.26454127
C      0.03394576    -0.74629733    -1.21928017
N     -0.01662890    -2.01640214    -1.20149295
C      0.15307207     0.07270703    -2.50797644
O      0.07423549    -0.74052126    -3.65623909
H      0.82533897     1.87445179    -0.56434018
H     -0.95364417     1.85201930    -0.45503229
H      0.02808149     1.76473297     1.02134870
H      0.00987588    -1.74400075     1.08535475
H      0.07765076    -2.35772752    -2.15832548
H     -0.60034191     0.87167215    -2.52320211
H      1.13376234     0.56116389    -2.54060703
H     -0.84515125    -1.00091321    -3.77743200
      16
Molecule       8843 -1533.93622933   CN(C=O)C(=O)CN
C      0.05659461     1.48543277     0.02184491
N     -0.01821180     0.02559303    -0.01667325
C     -0.05953585    -0.66322137     1.19940147
O     -0.03690467    -0.11948116     2.27669349
C     -0.04897496    -0.70604589    -1.21344512
O     -0.11112366    -1.91664969    -1.22585591
C     -0.00011830     0.10649664    -2.51457457
N     -0.03112442    -0.69504264    -3.72289602
H      0.97238712     1.85003152    -0.45110636
H     -0.80617131     1.94140912    -0.47089498
H      0.05984763     1.77127942     1.07312675
H     -0.11380001    -1.74800772     1.04757117
H     -0.84052184     0.81190015    -2.52380896
H      0.90473784     0.72702265    -2.51206716
H      0.74149705    -1.35533394    -3.69835423
H     -0.86266937    -1.27970314    -3.70714182
      15
Molecule       8844 -1469.93842112   CN(C=O)C(=O)CO
C      0.00382837     1.49290791     0.01750966
N     -0.01542767     0.03143782    -0.04480596
C     -0.03319030    -0.68666544     1.15922523
O     -0.03346260    -0.16182035     2.24400489
C     -0.01665900    -0.66490432    -1.24764436
O     -0.03291960    -1.88000352    -1.30905729
C      0.00355290     0.15142550    -2.53770753
O     -0.00042648    -0.69749896    -3.64236977
H      0.90387244     1.89605540    -0.45392744
H     -0.87876030     1.92002585    -0.46568155
H      0.00048677     1.76189594     1.07301697
H     -0.04658181    -1.76958499     0.98590991
H     -0.86968755     0.82355768    -2.54915302
H      0.89505528     0.79924656    -2.53684682
H     -0.01545686    -1.59623201    -3.27451814
      17
Molecule       8845 -1648.98695293   CNC(=O)C(C)C=O
C     -0.21496092     1.50415099    -0.44515253
N     -0.41654623     0.06832064    -0.48973697
C     -0.56547001    -0.67470792     0.63413677
O     -0.47470466    -0.24182904     1.76815895
C     -0.80475924    -2.19023575     0.37948189
C     -1.06389645    -2.93943450     1.68513608
C     -1.89122557    -2.44891589    -0.65310636
O     -1.91183144    -1.97741032    -1.76589645
H      0.59982285     1.79833046    -1.11401431
H     -1.11996834     2.05097768    -0.73584725
H      0.04329276     1.77408295     0.57916549
H     -0.65518479    -0.37499839    -1.36674940
H      0.12189513    -2.55497311    -0.08733064
H     -1.15303921    -4.01478978     1.50169538
H     -0.25129406    -2.76698795     2.39082830
H     -1.98523542    -2.58961783     2.15938393
H     -2.70063175    -3.13355830    -0.31868056
      15
Molecule       8846 -1465.97444380   CNC(=O)C(O)C=O
C     -0.13903043     1.50868013    -0.84179343
N     -0.00641683     0.06952033    -0.94271853
C      0.71472964    -0.66287137    -0.07006442
O      1.35727691    -0.23893444     0.87508191
C      0.69886744    -2.17919469    -0.37078280
O     -0.14344605    -2.54440810    -1.42811230
C      2.12617560    -2.61710708    -0.65665167
O      2.38685780    -3.23734713    -1.65944321
H      0.44572584     1.83473772     0.01946686
H      0.24086475     2.00477441    -1.74136719
H     -1.18455112     1.80072029    -0.69607799
H     -0.49793041    -0.45129040    -1.65401352
H      0.39325717    -2.65922662     0.57259636
H      0.42951008    -3.01696777    -2.05733440
H      2.88354518    -2.32563463     0.09056563
      17
Molecule       8847 -1598.22269190   CNC(=O)N(C)C=N
C     -0.00624139     1.46350513    -0.00441865
N     -0.05350911     0.01498532    -0.03993549
C     -1.23685676    -0.66203411     0.04320662
O     -2.31810902    -0.10845026     0.15091395
N     -1.11533880    -2.06326299    -0.00519265
C      0.16451387    -2.74718389    -0.13335133
C     -2.28095703    -2.81567524     0.07412703
N     -2.26265862    -4.08799146     0.03800306
H      0.58062220     1.82182799     0.84879950
H      0.42873560     1.87026830    -0.92427071
H     -1.03088393     1.82169243     0.09311975
H      0.80950275    -0.49013465    -0.12737727
H      0.82251075    -2.52494548     0.71459698
H     -0.04379401    -3.81658523    -0.14435139
H      0.66976618    -2.47684868    -1.06769876
H     -3.15658312    -2.17425067     0.16649423
H     -3.21081592    -4.44973231     0.10933351
      16
Molecule       8848 -1545.67128391   CNC(=O)N(C)C=O
C      0.01332284     1.47618011     0.10508671
N     -0.04535640     0.02639193     0.09203549
C     -1.23029275    -0.63692995    -0.02819011
O     -2.30771791    -0.08058206    -0.13159411
N     -1.11506498    -2.04804634    -0.02401164
C      0.15530038    -2.75109465     0.09801330
C     -2.27721751    -2.80351309    -0.14238600
O     -2.29139774    -4.01255653    -0.14978216
H      0.61442805     1.85557776    -0.72837371
H     -1.00690256     1.84618326     0.00623879
H      0.43951641     1.84676015     1.04368237
H      0.81299727    -0.48808377     0.17381763
H      0.65063001    -2.51977884     1.04735767
H     -0.07227761    -3.81679999     0.07020633
H      0.82660493    -2.51093810    -0.73372912
H     -3.16507511    -2.16546323    -0.22682010
      16
Molecule       8849 -1524.48091665   COC(=N)N(C)C=O
C      0.04712182     1.32900370     0.23928426
O     -0.09184276    -0.09468283     0.24458985
C     -1.31339286    -0.56742010    -0.05236376
N     -2.29708477     0.20675815    -0.26311534
N     -1.27464190    -1.97530106    -0.07495024
C     -0.00526761    -2.68188361    -0.26644596
C     -2.41277628    -2.71467566     0.18205923
O     -2.46394309    -3.92183579     0.16883474
H      1.10272600     1.51776278     0.43675085
H     -0.24789186     1.74091260    -0.72882712
H     -0.57710366     1.77935700     1.01472721
H     -3.13131736    -0.28710220    -0.56144487
H      0.64754863    -2.55680866     0.60039288
H     -0.24775354    -3.73551471    -0.39685686
H      0.50746721    -2.30114609    -1.15153932
H     -3.28060454    -2.07887383     0.42293170
      16
Molecule       8850 -1579.62017370   COC(=O)C(C)C=O
C      0.28603852     1.45126737     0.13859270
O      0.46936132     0.02744657     0.09570745
C      0.28344092    -0.54009606    -1.10780978
O     -0.01308985     0.06881842    -2.10686796
C      0.50687811    -2.04056891    -1.06207047
C     -0.78516156    -2.77363248    -1.49123452
C      1.61244603    -2.40994441    -2.04943629
O      2.48759357    -3.19705565    -1.80828319
H      0.99711378     1.94882435    -0.52517116
H     -0.72823759     1.71697505    -0.16869861
H      0.46181215     1.73987789     1.17447011
H      0.81716209    -2.35316269    -0.06409671
H     -0.61845171    -3.85368518    -1.50154399
H     -1.59745565    -2.55487560    -0.79279494
H     -1.09407030    -2.44972709    -2.48843229
H      1.52071525    -1.90880868    -3.03692989
      14
Molecule       8851 -1392.95367693   COC(=O)C(O)C=O
C     -0.07163686     1.34109759     0.11667415
O     -0.01628328    -0.08000433    -0.08917921
C      0.68938283    -0.48010856    -1.16628220
O      1.24775897     0.24743399    -1.93571654
C      0.67506742    -2.02060773    -1.23302467
O      1.13798021    -2.49997865    -2.44558111
C      1.50400593    -2.55985193    -0.07001665
O      2.46390968    -3.25932292    -0.27334997
H      0.93406410     1.75037355     0.23840028
H     -0.55190555     1.82945887    -0.73432290
H     -0.65833529     1.48675469     1.02316552
H     -0.36763248    -2.32761451    -1.05025283
H      1.97344951    -2.95430842    -2.25234127
H      1.18014387    -2.26632590     0.94516485
      16
Molecule       8852 -1533.67079283   COC(=O)N(C)C=N
C     -0.07036825     1.35692044     0.00384997
O     -0.00293617    -0.07290320    -0.04968012
C      0.63601067    -0.56471059    -1.12939448
O      1.12508360     0.11538165    -2.00222342
N      0.64945436    -1.94979092    -1.09171196
C      0.03276211    -2.69827264     0.00377729
C      1.27389535    -2.62218307    -2.13887046
N      1.33005797    -3.89110619    -2.18029703
H      0.93246492     1.78987448     0.02702925
H     -0.60466858     1.75073230    -0.86396783
H     -0.60880237     1.58964317     0.92248888
H     -1.03550371    -2.47893803     0.06609583
H      0.18333996    -3.75523345    -0.20896730
H      0.49932877    -2.43957926     0.95696465
H      1.68076653    -1.92389085    -2.87072400
H      1.82381226    -4.18958432    -3.01840701
      15
Molecule       8853 -1480.81629776   COC(=O)N(C)C=O
C     -0.00737390     1.37636543    -0.04436146
O      0.03924771    -0.05612030     0.02147108
C      0.66514437    -0.54834119     1.10448013
O      1.16253010     0.12218639     1.97630133
N      0.65597040    -1.94186363     1.07368736
C      0.03352911    -2.69346044    -0.01610583
C      1.26385185    -2.63112706     2.12197460
O      1.31134522    -3.83468097     2.19111374
H      1.00232898     1.79257703    -0.06274215
H     -0.53522106     1.60829547    -0.96894746
H     -0.54295677     1.78261384     0.81662603
H      0.50914299    -2.45549633    -0.96983083
H      0.17006876    -3.74914271     0.21500544
H     -1.03105683    -2.46093520    -0.08609475
H      1.68775442    -1.94342930     2.86583756
      14
Molecule       8854 -1378.53225431   OCC(=O)C(O)C=O
O      0.26597940     1.35588801     0.01482078
C      0.08396162    -0.01197663     0.20462078
C     -1.36832662    -0.41484916     0.00874149
O     -2.21661054     0.42419226    -0.16839078
C     -1.70747975    -1.92300006     0.04922846
O     -2.99746275    -2.16015819     0.49642860
C     -1.50296625    -2.49275610    -1.35422813
O     -2.42396881    -2.98122906    -1.95629470
H     -0.62589575     1.72345034    -0.09000024
H      0.71655312    -0.59449441    -0.48755227
H      0.37831668    -0.32934982     1.22130717
H     -0.96693409    -2.41237251     0.70542730
H     -3.49452336    -2.48470108    -0.27126792
H     -0.48376484    -2.42849009    -1.78211127
      16
Molecule       8855 -1587.36301303   CC(CO)C(=O)C#C
C      0.19587524     1.41379442     0.13959701
C     -0.06190120    -0.09751858    -0.02032110
C     -1.55335017    -0.42868229    -0.04621244
O     -2.09444936    -0.02839151     1.20498508
C      0.62489210    -0.63356970    -1.26691494
O      0.02246551    -1.08541185    -2.21838983
C      2.08011635    -0.57305994    -1.26141246
C      3.28324758    -0.53425428    -1.24442869
H      1.26424153     1.62788606     0.22184682
H     -0.20114631     1.96691176    -0.71843914
H     -0.30815976     1.76882449     1.04003371
H      0.38887347    -0.60709734     0.84268694
H     -2.03201360     0.09848740    -0.88406976
H     -1.69014342    -1.50510222    -0.21968189
H     -3.04238417    -0.18630388     1.18438615
H      4.34598603    -0.50609872    -1.24566372
      15
Molecule       8856 -1500.50817241   CC(CO)C(=O)C#N
C     -0.24047854     1.41096134     0.12765465
C      0.06292612    -0.09171657    -0.04672948
C      0.83324400    -0.38818027    -1.33390073
O      0.00277367     0.01225680    -2.41090703
C      0.80995477    -0.62893310     1.15297953
O      1.92177330    -1.09543742     1.13496104
C      0.07074035    -0.54839250     2.43694717
N     -0.51312198    -0.49361020     3.43355365
H      0.68705109     1.98653096     0.21237517
H     -0.78516852     1.76177532    -0.74995163
H     -0.84672716     1.59796223     1.01762242
H     -0.89855685    -0.62385501    -0.08843517
H      1.78626808     0.16087028    -1.32532780
H      1.07433639    -1.45923243    -1.38228424
H      0.48334451    -0.12929921    -3.23140438
      18
Molecule       8857 -1775.71123518   CCC(C)C(=O)C#C
C     -0.02684552     1.57507671     0.09561466
C      0.06321362     0.04642929     0.07406818
C      0.67043899    -0.52190642    -1.21703618
C      2.15572752    -0.15213168    -1.41272797
C      0.51618583    -2.04014700    -1.26731653
O      0.16520081    -2.71156014    -0.32133516
C      0.82044403    -2.66186362    -2.55084973
C      1.05375622    -3.16835831    -3.61797080
H      0.95916556     2.04895089     0.06091684
H     -0.60694161     1.95252390    -0.75441151
H     -0.52056126     1.91796668     1.00990986
H      0.64951910    -0.30979213     0.92862298
H     -0.93616755    -0.38134547     0.20526603
H      0.11702157    -0.13087947    -2.08402498
H      2.55953545    -0.60075040    -2.32416731
H      2.27453685     0.93111996    -1.49094585
H      2.75461563    -0.50074056    -0.56460948
H      1.25715017    -3.63219620    -4.55263617
      17
Molecule       8858 -1689.22788016   CCC(C)C(=O)C#N
C      0.05842734     1.57430950    -0.01481185
C      0.03625159     0.04561904    -0.10021203
C     -1.37065685    -0.55834621     0.02339127
C     -2.30639034    -0.20776624    -1.15415155
C     -1.29566137    -2.06690277     0.17517958
O     -0.30365476    -2.73937538     0.05408022
C     -2.58617427    -2.72522051     0.50405688
N     -3.59098404    -3.23044940     0.77335105
H      1.08755210     1.94324522    -0.04941334
H     -0.48391065     2.04365608    -0.84123547
H     -0.38831646     1.92782472     0.92129942
H      0.48302640    -0.28721748    -1.04403936
H      0.66631001    -0.37513073     0.69021647
H     -1.84965971    -0.19007508     0.94405609
H     -3.28608040    -0.68112409    -1.04519075
H     -2.46276013     0.87184260    -1.20136274
H     -1.86991723    -0.53314595    -2.10393236
      16
Molecule       8859 -1592.61840484   CCC(O)C(=O)C#C
C     -0.08546057     1.53143943     0.06497757
C     -0.09692571     0.00876709    -0.08193909
C      0.81875618    -0.45962556    -1.23100295
O      2.14230115    -0.04731999    -1.02804831
C      0.78212647    -1.97895011    -1.38359444
O      1.79675963    -2.63356800    -1.23646861
C     -0.48660672    -2.58703769    -1.71199944
C     -1.54844694    -3.07427643    -2.00171372
H      0.93316922     1.89090017     0.22891148
H     -0.47533383     2.01762717    -0.83622675
H     -0.70424307     1.84560752     0.91063187
H      0.25273035    -0.46136786     0.84520967
H     -1.11482798    -0.35203727    -0.26721411
H      0.43274137    -0.03425699    -2.17423682
H      2.66571605    -0.86370566    -0.97950149
H     -2.48051648    -3.51863449    -2.25577908
      15
Molecule       8860 -1504.20232065   CCC(O)C(=O)C#N
C     -0.03293125     1.55149208    -0.06980888
C      0.07852764     0.02568413    -0.04649258
C      0.65657209    -0.47724153     1.29419207
O     -0.13569123    -0.07909764     2.37649669
C      0.79470009    -1.98926829     1.29527305
O      0.21640519    -2.69123680     2.09128048
C      1.67911343    -2.57223906     0.27531335
N      2.38673016    -3.01158538    -0.52670576
H      0.95288261     2.02018041     0.02094500
H     -0.48145265     1.88972767    -1.00793792
H     -0.65380537     1.90220098     0.75768101
H     -0.91009168    -0.42824776    -0.18335486
H      0.71664473    -0.32311823    -0.86651460
H      1.67775172    -0.06843497     1.40156794
H     -0.43002215    -0.88783194     2.82189276
      17
Molecule       8861 -1631.29244092   CCN(C)C(=N)C#N
C     -0.03918191     1.59848913    -0.05213415
C      0.04194104     0.06885644    -0.02697149
N      0.69148807    -0.49871961    -1.20780641
C      2.13816172    -0.60783090    -1.19122036
C     -0.06914064    -0.71100004    -2.31999688
N     -1.32582597    -0.44089978    -2.36228640
C      0.61452373    -1.28907851    -3.46953514
N      1.07968483    -1.74379900    -4.42619354
H      0.95393093     2.05296161    -0.12656778
H     -0.64239796     1.93025750    -0.90012884
H     -0.50726485     1.96303124     0.86741710
H      0.60786822    -0.27267784     0.84646124
H     -0.96352272    -0.35370906     0.02970729
H      2.49632717    -1.07827446    -2.10726002
H      2.61603058     0.37666202    -1.10317321
H      2.45883856    -1.22039963    -0.34090997
H     -1.72796195    -0.71789892    -3.25335174
      17
Molecule       8862 -1665.29404150   CCN(C)C(=O)C#C
C     -0.02207348     1.54237449     0.04267027
C      0.03282129     0.01342042    -0.02504253
N      0.72451518    -0.48374677    -1.21401235
C      2.16127536    -0.66439420    -1.13266398
C     -0.01898455    -0.68127366    -2.34315586
O     -1.22068189    -0.46553027    -2.39764327
C      0.69131268    -1.18216947    -3.51549798
C      1.17651468    -1.59085511    -4.53764091
H      0.97976792     1.98373621     0.03705631
H     -0.58159788     1.93554552    -0.80960645
H     -0.52467683     1.86111845     0.96117415
H      0.54989048    -0.39404376     0.85055893
H     -0.98076774    -0.39147006    -0.04434694
H      2.41447280    -1.40582241    -0.36471085
H      2.54636032    -1.00967375    -2.09138863
H      2.66236468     0.27719299    -0.87612411
H      1.60047621    -1.95217411    -5.44265530
      16
Molecule       8863 -1579.98099164   CCN(C)C(=O)C#N
C     -0.09135914     1.62970221     0.03116738
C     -0.05094540     0.10045488    -0.02038032
N     -1.38501478    -0.50749886    -0.00764547
C     -2.05267183    -0.70872122    -1.28297794
C     -1.93144399    -0.79039322     1.20151906
O     -1.40180120    -0.58199803     2.27702091
C     -3.27449020    -1.40838535     1.16499723
N     -4.32336163    -1.89080074     1.22138644
H      0.92578247     2.03088333    -0.00700584
H     -0.65003268     2.04844596    -0.81165257
H     -0.55764722     1.96492715     0.96080612
H      0.45466590    -0.24564884    -0.92761962
H      0.49132869    -0.28789384     0.84378155
H     -3.04411846    -1.13479240    -1.12913597
H     -2.16434749     0.24255508    -1.81532852
H     -1.47240600    -1.39220918    -1.91323010
      16
Molecule       8864 -1561.56233371   CNC(C)C(=O)C#N
C     -0.52086825     1.41235133     0.47753593
N     -0.46976376    -0.04333250     0.40568686
C     -1.47776542    -0.67788616    -0.43333743
C     -1.19452414    -0.70550722    -1.93671907
C     -1.67036437    -2.08704334     0.12834049
O     -1.56295933    -3.10904241    -0.49875709
C     -1.99400148    -2.12812152     1.57292162
N     -2.31474048    -2.20561671     2.68125837
H      0.29267558     1.76611454     1.11622862
H     -0.43802262     1.92158246    -0.49656955
H     -1.46328614     1.71955267     0.94220085
H      0.45498834    -0.35760321     0.13278302
H     -2.42396564    -0.15047992    -0.24237897
H     -2.01280050    -1.17871064    -2.48581732
H     -1.06731810     0.31218579    -2.31500523
H     -0.28444753    -1.27549654    -2.14602645
      16
Molecule       8865 -1582.44459382   COC(C)C(=O)C#C
C      0.26134682     1.21977304    -1.74319509
O      0.12213172     0.30051693    -0.67713314
C      1.14281716    -0.66877764    -0.62246068
C      1.05034057    -1.36675729     0.73487961
C      1.02732595    -1.72015096    -1.73960465
O      2.00311136    -2.24980762    -2.22370757
C     -0.32186917    -2.07866073    -2.14585321
C     -1.42867194    -2.39705295    -2.49645447
H      1.22008486     1.75650502    -1.68693463
H      0.19161022     0.73154279    -2.72562458
H     -0.55529202     1.93914896    -1.65219903
H      2.13535208    -0.20785243    -0.74183311
H      1.15408978    -0.62551085     1.53102145
H      0.07913921    -1.85797655     0.84338711
H      1.84151402    -2.11406192     0.83420642
H     -2.40521698    -2.68058277    -2.80669271
      15
Molecule       8866 -1492.91907289   COC(C)C(=O)C#N
C      0.03447135     1.41947207     0.02923949
O     -0.09711304     0.01520866    -0.05989855
C      0.58705012    -0.56755217    -1.13129487
C      2.09445244    -0.74594283    -0.86769116
C     -0.06554271    -1.92149110    -1.39926866
O     -0.91576213    -2.43564832    -0.72697445
C      0.44632308    -2.60247706    -2.61428230
N      0.83717862    -3.12330154    -3.56990841
H      1.06382160     1.73299430     0.25228998
H     -0.28897438     1.91426760    -0.89894512
H     -0.61309536     1.74270795     0.84655293
H      0.45685590     0.02568249    -2.05553607
H      2.56869971     0.22998641    -0.74170517
H      2.24532521    -1.32942362     0.04449738
H      2.58607493    -1.25203146    -1.70277151
      14
Molecule       8867 -1404.82239103   OCC(O)C(=O)C#C
O      0.16072064     1.38357392     0.00397272
C      0.07276531    -0.00920611     0.17737013
C     -1.39304360    -0.46607207     0.00026487
O     -1.87325177     0.01280243    -1.23106944
C     -1.51308860    -1.98244371     0.04619244
O     -1.84756708    -2.59738706    -0.94891095
C     -1.19340340    -2.63139018     1.29463530
C     -0.92631600    -3.14195677     2.35143560
H     -0.29984971     1.57322250    -0.82371874
H      0.70045021    -0.55266862    -0.54814342
H      0.42997580    -0.24227276     1.18466043
H     -1.98705887    -0.03573081     0.81971251
H     -2.01902683    -0.77517538    -1.78033915
H     -0.69243057    -3.60781652     3.27851026
      13
Molecule       8868 -1313.87556116   OCC(O)C(=O)C#N
O      0.43438050     0.28876169     0.98087999
C     -0.12985167     0.27352804    -0.30908430
C     -1.50392963    -0.44715097    -0.37784412
O     -2.01016889    -0.35698073    -1.67666880
C     -1.37675993    -1.90629004     0.02900603
O     -1.53566719    -2.79823083    -0.77314640
C     -1.08326674    -2.20190339     1.43451687
N     -0.91670625    -2.45533266     2.55026212
H     -0.06482357     0.89621275     1.53641198
H     -0.27875039     1.27730225    -0.72766815
H      0.57410582    -0.25471880    -0.95949091
H     -2.18809151     0.04021589     0.33688485
H     -2.02905730    -1.25971814    -2.03052935
      16
Molecule       8869 -1560.78986955   CC(CO)C(=O)C=O
C      0.14571551     1.34279117    -0.36895565
C     -0.10585309    -0.10261220     0.11506456
C      0.66672553    -0.41041302     1.40744825
O      2.06564029    -0.24452070     1.24956712
C     -1.58887411    -0.32089564     0.30693630
O     -2.16002331    -0.30476250     1.37454451
C     -2.44132402    -0.57961256    -0.94685449
O     -1.98533897    -0.70793600    -2.05239718
H      1.22343459     1.50646739    -0.43332993
H     -0.30026787     1.51894567    -1.35044296
H     -0.26756705     2.06631187     0.34143351
H      0.22040581    -0.78129171    -0.68471058
H      0.36282514     0.28805312     2.19178447
H      0.41676241    -1.42046043     1.76268699
H      2.38626207    -0.94233230     0.66910538
H     -3.52521060    -0.65574590    -0.71647168
      18
Molecule       8870 -1749.20147015   CCC(C)C(=O)C=O
C      0.14638974     1.63623387    -0.04385020
C     -0.03636764     0.11604815    -0.04449971
C      0.69586703    -0.59785452    -1.19101121
C      2.23690812    -0.50243040    -1.08960032
C      0.31802099    -2.06366933    -1.24994665
O     -0.15082768    -2.70267894    -0.33546541
C      0.54508014    -2.80922298    -2.57748646
O      0.92434416    -2.28439922    -3.59113963
H      1.18997410     1.92600464     0.11217293
H     -0.18358402     2.07747064    -0.99117119
H     -0.44210954     2.09387135     0.75701259
H      0.29947817    -0.30667616     0.90898992
H     -1.10435127    -0.12100794    -0.11205312
H      0.40799778    -0.15976025    -2.15585801
H      2.55628629     0.54172893    -1.12637966
H      2.58964741    -0.93503523    -0.14746696
H      2.72228872    -1.02541424    -1.91725710
H      0.29579100    -3.88940368    -2.50251840
      16
Molecule       8871 -1564.59445946   CCC(O)C(=O)C=O
C     -0.08366786     1.56802522    -0.31474317
C     -0.11928668     0.04484719    -0.17612755
C      0.82764658    -0.63699826    -1.19349773
O      2.14991883    -0.18325957    -1.05295533
C      0.78427102    -2.14303236    -1.02747417
O      1.73790826    -2.76793444    -0.61393117
C     -0.48291792    -2.91756227    -1.39960609
O     -1.46134671    -2.40837548    -1.87835724
H      0.93594680     1.94000880    -0.19138349
H     -0.44333677     1.88115330    -1.30090392
H     -0.71971088     2.03943870     0.44009903
H      0.19449604    -0.24793167     0.83359162
H     -1.13549989    -0.33035512    -0.33192905
H      0.46584203    -0.39942932    -2.20573936
H      2.65466724    -0.92628817    -0.69005268
H     -0.39115863    -4.00550874    -1.20006858
      18
Molecule       8872 -1687.32464394   CCN(C)C(=N)C=O
C     -0.02850627     1.54944669    -0.03434896
C      0.04196728     0.01794311    -0.02162946
N      0.67044084    -0.57444788    -1.20325721
C      2.12146346    -0.49493609    -1.24863039
C     -0.09746264    -0.70561314    -2.33752714
N     -1.29861335    -0.26182095    -2.40441340
C      0.46471162    -1.55047137    -3.46975749
O     -0.06425724    -1.59376331    -4.55074263
H      0.96558707     2.00415626    -0.09604143
H     -0.62737240     1.89057989    -0.88090620
H     -0.49766011     1.90560883     0.88823327
H      0.60860449    -0.32970603     0.85066712
H     -0.96896604    -0.39030734     0.04165093
H      2.51971421    -0.95379814    -2.15321668
H      2.47732534     0.54474341    -1.22924130
H      2.55169945    -1.01551429    -0.38578344
H     -1.69811588    -0.55322179    -3.29817809
H      1.34485651    -2.18418001    -3.24247278
      17
Molecule       8873 -1638.46173660   CCN(C)C(=O)C=O
C     -0.13951113     1.60607649    -0.16650347
C      0.17958732     0.11401669    -0.04369309
N      0.72481153    -0.45785897    -1.27980419
C      2.17593955    -0.46159148    -1.41295743
C     -0.16814868    -0.88286733    -2.20668707
O     -1.38321961    -0.80293256    -2.06003685
C      0.26776934    -1.52035642    -3.53821924
O      1.36756949    -1.61863369    -4.01569379
H      0.74723616     2.18706802    -0.43949601
H     -0.90930682     1.76328023    -0.92549734
H     -0.51327088     1.99009073     0.78768008
H      0.91707894    -0.06136045     0.74622461
H     -0.72917819    -0.43868254     0.20354745
H      2.46797385    -0.84493450    -2.38568886
H      2.56598178     0.55701197    -1.29987779
H      2.62375045    -1.08338644    -0.62806594
H     -0.64401338    -1.88130147    -4.05581838
      16
Molecule       8874 -1553.38714034   COC(C)C(=O)C=O
C     -0.15332612     1.30046830    -0.03482906
O     -0.05853030    -0.10675674     0.00429098
C      0.52161130    -0.68185804    -1.13865746
C      2.05817441    -0.55715859    -1.16361398
C      0.12981901    -2.15398257    -1.15720144
O     -0.31782298    -2.76330244    -0.21850684
C      0.32285633    -2.91276060    -2.47962279
O      0.72534156    -2.41070222    -3.49651805
H      0.82982930     1.79206276    -0.02637287
H     -0.70574186     1.64494586    -0.92274927
H     -0.70014606     1.60419790     0.86054697
H      0.11875883    -0.22517509    -2.05833902
H      2.35022189     0.49593059    -1.17289359
H      2.48568652    -1.02845424    -0.27413281
H      2.46949268    -1.02703896    -2.05967875
H      0.03047237    -3.98096176    -2.39649761
      14
Molecule       8875 -1376.72565455   OCC(O)C(=O)C=O
O      0.44312357     1.09985422    -0.02688576
C      0.16853293    -0.27333844     0.07895504
C     -1.36658341    -0.49647189     0.06555859
O     -1.91460771     0.16952908    -1.04928795
C     -1.71250080    -1.96720559     0.01308957
O     -2.19676434    -2.47090663    -0.97845686
C     -1.43088314    -2.85055671     1.22906905
O     -0.92690067    -2.43938410     2.24048473
H     -0.08330631     1.41744395    -0.77210784
H      0.61489439    -0.84501955    -0.75219450
H      0.59320869    -0.63012393     1.02023318
H     -1.77543162    -0.05932396     0.98601101
H     -2.17787924    -0.52057450    -1.67737030
H     -1.74301455    -3.90452482     1.07988754
      18
Molecule       8876 -1687.12697845   CC(CO)C(=O)CO
C      0.00418601     1.60657053    -0.00906102
C      0.01270785     0.06393253    -0.04406709
C     -1.40940579    -0.50514558    -0.03244872
O     -2.02131143    -0.09942430     1.18133716
C      0.75842833    -0.40755010    -1.27783225
O      0.23818446    -0.47877086    -2.37378744
C      2.22333636    -0.78954863    -1.13250686
O      2.79863088    -1.09758013    -2.36454457
H      1.01795114     2.01303979     0.05318293
H     -0.46969679     2.00422289    -0.91189425
H     -0.56150844     1.94424635     0.86098959
H      0.53701401    -0.30175826     0.84777790
H     -1.95141254    -0.13199795    -0.91193394
H     -1.36927189    -1.60275409    -0.11093862
H     -2.94146221    -0.37723005     1.16226981
H      2.75612554     0.03803123    -0.63575510
H      2.27150036    -1.64348034    -0.43286177
H      2.06636716    -1.04368476    -3.00047694
      20
Molecule       8877 -1874.02377119   CCC(=O)C(C)CO
C     -0.20450302     1.51552664     0.01320762
C      0.06918685     0.01505337    -0.04067340
C      0.76213115    -0.43762289    -1.31820357
O      1.19139807     0.35421818    -2.12924934
C      0.88156820    -1.94475856    -1.53575181
C     -0.37990209    -2.46514957    -2.25538265
C      2.14824002    -2.27209182    -2.32764222
O      2.25325453    -3.68700479    -2.40783748
H      0.72184671     2.08230618    -0.10611015
H     -0.87609784     1.81982294    -0.79428991
H     -0.66382628     1.79260735     0.96613644
H      0.71223378    -0.29862155     0.79504965
H     -0.85217980    -0.56957947     0.08182009
H      0.94810882    -2.44097255    -0.55921154
H     -0.50967379    -1.95401061    -3.21508717
H     -0.27408188    -3.53509016    -2.44438064
H     -1.28291256    -2.30504087    -1.65877010
H      2.08253301    -1.80907355    -3.32114894
H      3.02344472    -1.83643524    -1.82181398
H      2.99257070    -3.89967544    -2.98416825
      20
Molecule       8878 -1869.95374478   CCC(=O)C(C)OC
C     -0.28848789     1.56460349    -0.41643003
C     -0.90235420     0.19546222    -0.69385153
C     -1.20408575    -0.58973493     0.56783557
O     -0.99409560    -0.15187863     1.67649264
C     -1.77090623    -2.01321779     0.40879126
C     -2.89010242    -2.27329612     1.42049511
O     -2.17284072    -2.19261449    -0.93670837
C     -2.32600224    -3.53666166    -1.33412777
H     -0.09750341     2.09733069    -1.35223472
H     -0.95444279     2.17457051     0.19942129
H      0.65565573     1.47001600     0.12661590
H     -1.83679604     0.27168466    -1.26389595
H     -0.25570120    -0.42401961    -1.32863556
H     -0.92387214    -2.68911544     0.63008312
H     -3.77212422    -1.67793217     1.16534644
H     -3.17568940    -3.32802484     1.44012983
H     -2.54710968    -1.98279444     2.41513820
H     -2.52739753    -3.53250640    -2.40812146
H     -1.41056457    -4.11954829    -1.14666116
H     -3.16261547    -4.03392563    -0.82395393
      18
Molecule       8879 -1692.31146169   CCC(=O)C(O)CO
C     -0.02994956     1.56025131    -0.03005883
C     -0.09197613     0.03567608    -0.10405206
C     -1.50222704    -0.51372343    -0.12788192
O     -2.48379576     0.19662294    -0.21369439
C     -1.70188519    -2.02710834    -0.06057128
O     -3.07495737    -2.32511454     0.03717475
C     -1.13656611    -2.74070341    -1.30851164
O     -1.50205316    -4.09869922    -1.29200792
H      1.00836262     1.90182239    -0.03165360
H     -0.54664689     2.01262295    -0.87961750
H     -0.51306504     1.92730894     0.87917112
H      0.41949453    -0.33308068    -1.00470617
H      0.44116576    -0.43184720     0.73435507
H     -1.18302497    -2.42130073     0.82601663
H     -3.52752885    -1.47626398    -0.10480917
H     -1.51417572    -2.22833212    -2.20995699
H     -0.04266554    -2.69650455    -1.32247843
H     -2.44698677    -4.10601243    -1.08914773
      22
Molecule       8880 -2062.12600963   CCC(C)C(=O)CC
C     -0.01385337     1.57678132     0.09375084
C     -0.05336148     0.04647498     0.06595575
C     -1.46482045    -0.55137500    -0.08754439
C     -2.13944162    -0.16597735    -1.41986377
C     -1.39996069    -2.08053388    -0.01896368
O     -0.55758438    -2.70273727    -0.62738741
C     -2.45609895    -2.77315623     0.83043712
C     -2.41894832    -4.29603885     0.74425573
H      1.00601634     1.93238266     0.27041730
H     -0.35241743     2.01444946    -0.85021309
H     -0.64711735     1.97911362     0.89300423
H      0.57229876    -0.33926199    -0.74563418
H      0.38801157    -0.33907951     0.99365045
H     -2.09868424    -0.19375974     0.73497701
H     -1.52683277    -0.49894982    -2.26335382
H     -3.12702222    -0.62931653    -1.51715591
H     -2.27621862     0.91578487    -1.49484547
H     -2.31146430    -2.42952497     1.86545001
H     -3.43892911    -2.37502042     0.54132875
H     -3.17994165    -4.74158844     1.39108739
H     -2.59569991    -4.63337263    -0.28057955
H     -1.43972179    -4.67698502     1.04435507
      20
Molecule       8881 -1875.62078279   CCC(C)C(=O)CO
C     -0.04255269     1.43346816     0.21385130
C     -0.19133433    -0.08637919     0.10611643
C     -1.62695368    -0.55823056    -0.23919920
C     -2.07478812    -0.13694660    -1.64655065
C     -1.66237428    -2.07208799    -0.10851175
O     -1.17426938    -2.81501417    -0.93611159
C     -2.31728744    -2.67489565     1.12492675
O     -2.19706648    -4.06369533     1.14438756
H      0.97778104     1.69848604     0.50720335
H     -0.25091373     1.93433708    -0.73593175
H     -0.72286240     1.84665971     0.96681293
H      0.49138041    -0.48388446    -0.65365006
H      0.11215313    -0.54067740     1.05798404
H     -2.31308882    -0.13553307     0.50736497
H     -1.42321984    -0.58836309    -2.39933805
H     -3.09861392    -0.46628182    -1.84908964
H     -2.04650083     0.94923559    -1.76115978
H     -1.86311477    -2.21782158     2.02032899
H     -3.37503995    -2.35576154     1.12675985
H     -1.74894378    -4.28310791     0.31073190
      21
Molecule       8882 -1954.25022930   CCC(C)C(=O)NC
C      0.38299002     1.48940470    -0.05342009
C      0.32672884    -0.03338133     0.09484396
C      0.48883210    -0.54283130     1.54458529
C     -0.64824229    -0.08677632     2.47104403
C      0.52065168    -2.07321154     1.51240618
O     -0.46037465    -2.72924445     1.20260599
N      1.72034746    -2.64080683     1.83472900
C      1.93314583    -4.07465736     1.83376856
H      1.31747712     1.89588898     0.35066799
H      0.32727807     1.77556255    -1.10837678
H     -0.44522706     1.98367427     0.46273883
H     -0.61988681    -0.42140719    -0.29691625
H      1.11790349    -0.48073563    -0.52034393
H      1.44301016    -0.16467649     1.93817645
H     -0.48853929    -0.44378006     3.49353347
H     -0.72172116     1.00308495     2.50657076
H     -1.59860503    -0.49594737     2.11841329
H      2.48441934    -2.03720354     2.08710940
H      2.21948590    -4.43782669     2.82732888
H      0.99016599    -4.53893992     1.54258232
H      2.71119291    -4.36428637     1.11829351
      20
Molecule       8883 -1888.36424509   CCC(C)C(=O)OC
C      0.14763501     1.60839845    -0.02485213
C      0.14109814     0.07723672    -0.04031426
C      0.67024567    -0.56172385     1.25341913
C     -0.20988602    -0.26809467     2.48615875
C      0.79554249    -2.06846837     1.08623165
O      0.24101731    -2.73693598     0.24969992
O      1.61187901    -2.59133799     2.02846324
C      1.76389645    -4.01478018     1.98649971
H      1.15181209     2.00145996     0.17213206
H     -0.17768159     2.00407808    -0.99175217
H     -0.52381553     2.01679005     0.73672282
H     -0.87118027    -0.29642188    -0.23002815
H      0.74911762    -0.28022851    -0.87856681
H      1.67817991    -0.18262616     1.46450143
H     -0.25415558     0.80560031     2.68448034
H     -1.23250836    -0.62598819     2.32471323
H      0.19065045    -0.76025780     3.37568086
H      0.80029132    -4.51174387     2.12604795
H      2.18271513    -4.33036099     1.02746870
H      2.44387622    -4.26597461     2.80081196
      20
Molecule       8884 -1879.57660249   CCC(O)C(=O)CC
C     -0.11366911     1.61806202    -0.11787490
C     -0.23746207     0.09406673    -0.17701355
C      0.84650367    -0.53700049    -1.07336069
O      2.12804835    -0.16792281    -0.63810198
C      0.74197198    -2.06559190    -1.11781341
O      1.69750963    -2.72492880    -0.76041714
C     -0.54229179    -2.70222593    -1.61113806
C     -0.40625593    -4.19523896    -1.90798613
H      0.87748879     1.90487616     0.24043910
H     -0.25670744     2.06354358    -1.10874781
H     -0.86390330     2.04546405     0.55405880
H     -0.13890009    -0.32836620     0.83077297
H     -1.22839158    -0.18721169    -0.55244350
H      0.68682882    -0.17756651    -2.10678575
H      2.58330204    -1.00773259    -0.46014696
H     -1.30586083    -2.53075609    -0.83948975
H     -0.89428232    -2.14536895    -2.48889063
H      0.32527244    -4.37210380    -2.70119581
H     -0.06533870    -4.73678843    -1.02294665
H     -1.36561747    -4.61241043    -2.22536999
      18
Molecule       8885 -1691.22712533   CCC(O)C(=O)CO
C      0.02228912     1.53814355    -0.02280442
C     -0.02789370     0.02300475     0.18522571
C     -1.44161478    -0.54238182    -0.05952476
O     -1.89855556    -0.20302848    -1.34266635
C     -1.49352818    -2.05432857     0.12327615
O     -1.87257335    -2.76207944    -0.79154444
C     -1.09522178    -2.69533251     1.44081596
O     -1.34085944    -4.07017842     1.43834809
H      1.03873576     1.91603895     0.12001680
H     -0.30518465     1.79485113    -1.03253156
H     -0.63235601     2.05528610     0.68738499
H      0.66682282    -0.47383427    -0.50295377
H      0.28944605    -0.22610207     1.20483337
H     -2.11747699    -0.11005063     0.70104520
H     -2.11659058    -1.04251431    -1.77631851
H     -0.02780321    -2.48012314     1.61625707
H     -1.64580013    -2.19714017     2.25446413
H     -1.63668140    -4.28017821     0.53930188
      19
Molecule       8886 -1771.68199688   CCC(O)C(=O)NC
C     -0.02524998     1.56901021     0.05921305
C     -0.05729598     0.04226738    -0.02829237
C      0.74862932    -0.48456140    -1.23270691
O      2.08350472    -0.05519023    -1.17357387
C      0.74170797    -2.02260530    -1.27735803
O      1.77200410    -2.63815684    -1.03573297
N     -0.43753010    -2.61581628    -1.57794855
C     -0.60880845    -4.05603850    -1.63816995
H      1.00752845     1.92149149     0.11002392
H     -0.49398369     2.02591239    -0.81990108
H     -0.55833603     1.92396744     0.94625673
H      0.36937833    -0.39662496     0.88186599
H     -1.09421669    -0.31232999    -0.09599546
H      0.28880387    -0.10256359    -2.15960571
H      2.59087211    -0.86960476    -1.01022452
H     -1.22609671    -2.02618708    -1.78820675
H     -0.92619754    -4.37525603    -2.63661307
H      0.35554880    -4.50982238    -1.40901279
H     -1.34891662    -4.39917274    -0.90716766
      18
Molecule       8887 -1704.53158109   CCC(O)C(=O)OC
C     -0.05336868     1.52545463     0.09989631
C     -0.02742802    -0.00084902     0.00716007
C      0.73263132    -0.48620796    -1.24289762
O      2.06056651    -0.02113412    -1.25324838
C      0.74054742    -2.00757150    -1.31633258
O      1.75237655    -2.66326909    -1.21483842
O     -0.48008185    -2.52380630    -1.48987300
C     -0.54720761    -3.95781391    -1.54420335
H      0.96371589     1.92492071     0.10138716
H     -0.58705757     1.96331800    -0.75114702
H     -0.55572269     1.85309430     1.01484496
H      0.46640901    -0.42198836     0.89184083
H     -1.04482730    -0.40543946    -0.02187181
H      0.21015824    -0.11140701    -2.13635264
H      2.61512105    -0.80880210    -1.14877710
H      0.05483239    -4.33696454    -2.37324879
H     -0.18075757    -4.39364108    -0.61177395
H     -1.59941584    -4.19852696    -1.69250362
      21
Molecule       8888 -1950.49082007   CCN(C)C(=O)CC
C     -0.06869959     1.63057897    -0.00124038
C     -0.06472722     0.09933537    -0.01336035
N     -1.40781426    -0.48104500     0.00068039
C     -2.02926207    -0.70246653    -1.29021316
C     -1.99514621    -0.71027875     1.21921850
O     -1.41552459    -0.43618190     2.26004827
C     -3.39535742    -1.32996032     1.23754796
C     -3.88200727    -1.58310833     2.66400048
H      0.95593420     2.01394643    -0.04115464
H     -0.61340111     2.04174963    -0.85775625
H     -0.53629524     1.99478527     0.91682420
H      0.44953384    -0.27665226    -0.90543419
H      0.46165415    -0.27249754     0.86725655
H     -3.04265331    -1.08191652    -1.17946913
H     -2.08253826     0.22992794    -1.86744131
H     -1.45601726    -1.42880005    -1.88186466
H     -4.09238259    -0.66323557     0.71396115
H     -3.38806127    -2.26612069     0.66571080
H     -4.88524059    -2.01934735     2.65221924
H     -3.21001408    -2.26510262     3.18982545
H     -3.90979957    -0.65318662     3.23588569
      19
Molecule       8889 -1764.73797709   CCN(C)C(=O)CO
C     -0.03271087     1.62119010    -0.09544491
C      0.00928379     0.09120159    -0.10142066
N      0.72413980    -0.45983766    -1.25520106
C      2.15820199    -0.63788694    -1.11814175
C      0.02095050    -0.74164466    -2.38060615
O     -1.18809333    -0.54700597    -2.46922654
C      0.74475224    -1.33737162    -3.60018947
O     -0.18393352    -1.57503492    -4.61404863
H      0.97250439     2.05524921    -0.09533189
H     -0.56912227     1.98673261    -0.97472378
H     -0.55233833     1.98085988     0.79808272
H      0.50204803    -0.28531459     0.80213705
H     -1.00609399    -0.30771847    -0.12699853
H      2.60504289    -0.96903461    -2.05378000
H      2.64012622     0.30483787    -0.83287803
H      2.38739200    -1.38282457    -0.34556518
H      1.52645830    -0.63826946    -3.93933950
H      1.25380321    -2.26900941    -3.30646262
H     -1.02823009    -1.27022093    -4.23534349
      20
Molecule       8890 -1835.74757611   CCN(C)C(=O)NC
C     -0.11923543     1.54627915    -0.00386217
C      0.05083581     0.02485541     0.02825382
N      0.75580973    -0.45622081     1.21289971
C      0.00960985    -0.64866576     2.44109939
C      2.12383179    -0.60902384     1.12998151
O      2.76302642    -0.28530316     0.13807210
N      2.73388498    -1.12623997     2.26090965
C      4.14649618    -1.46007567     2.19573205
H      0.86099454     2.02939913    -0.02233841
H     -0.67224968     1.85033290    -0.89878282
H     -0.67001000     1.91132773     0.87007834
H     -0.92582666    -0.47244396    -0.01088419
H      0.62642293    -0.29669443    -0.84097510
H     -0.23408723    -1.70519006     2.63525325
H      0.55789459    -0.25497196     3.30300321
H     -0.93467754    -0.10275429     2.37820170
H      2.17397580    -1.69828690     2.87162405
H      4.34167872    -2.40229673     1.66573258
H      4.66595415    -0.66445860     1.66166629
H      4.54604991    -1.53604578     3.21064332
      19
Molecule       8891 -1773.04808499   CCN(C)C(=O)OC
C     -0.00695545     1.61610431     0.10522930
C      0.03743347     0.08554181     0.06474836
N      0.74184033    -0.50949036     1.19721496
C      0.01135565    -0.68681947     2.44028242
C      2.08777547    -0.69827775     1.07369159
O      2.72913538    -0.47270213     0.06684963
O      2.64243823    -1.18456536     2.21570767
C      4.04714562    -1.42889357     2.13082011
H      1.00706780     2.02340737     0.06821753
H     -0.56226735     2.00177972    -0.75577127
H     -0.49747552     1.98462829     1.01197148
H     -0.97870998    -0.32564533     0.05642952
H      0.54296720    -0.24430606    -0.84418505
H      0.59670029    -1.28915358     3.13069404
H     -0.21864097     0.27216384     2.92418811
H     -0.93603661    -1.19989417     2.23899882
H      4.34165851    -1.79572511     3.11495537
H      4.26890470    -2.17673193     1.36500157
H      4.58895929    -0.51117889     1.88853790
      19
Molecule       8892 -1766.15614849   CNC(=O)C(C)CO
C     -0.24226648     1.44652026     0.13409897
N     -0.17076123     0.00255421     0.24044480
C      0.89719218    -0.64395849     0.79104955
O      1.86481375    -0.05782449     1.24999844
C      0.81193281    -2.17016757     0.78668704
C      1.83713565    -2.74882427    -0.20211232
C      1.06164235    -2.67656463     2.21126999
O      0.90794934    -4.08869284     2.20634427
H     -0.31303402     1.76794678    -0.91118058
H     -1.10340847     1.84559859     0.68179469
H      0.67397531     1.84725829     0.56929663
H     -0.93226710    -0.54890228    -0.11738485
H     -0.19451990    -2.49369401     0.49179030
H      1.59755432    -2.46742212    -1.23222470
H      2.83513025    -2.36678342     0.03165359
H      1.84859326    -3.83797598    -0.12954534
H      2.07017326    -2.37168035     2.52023021
H      0.34548700    -2.20453263     2.90262822
H      1.20366858    -4.42419965     3.05714130
      19
Molecule       8893 -1764.17698363   CNC(=O)C(C)OC
C     -0.25981307     1.40001400     0.78582629
N      0.00197242     0.00057905     1.04513298
C      0.90646643    -0.71779136     0.33921309
O      1.58026081    -0.28044933    -0.57965835
C      1.03569713    -2.19217763     0.76309896
C      2.50668853    -2.55243240     0.97794856
O      0.23555916    -2.42282810     1.91632542
C     -0.12529545    -3.77048340     2.12696156
H     -1.30874446     1.56605817     0.51522740
H     -0.02410487     2.01914924     1.65894783
H      0.37532350     1.70348531    -0.04761513
H     -0.47682682    -0.48799983     1.78504328
H      0.63699301    -2.78032286    -0.07959671
H      2.89439675    -2.03560521     1.86105364
H      2.63927735    -3.62875471     1.11643564
H      3.07960116    -2.23502332     0.10492015
H     -0.65168186    -4.18753710     1.25498031
H      0.74472817    -4.40495757     2.34396178
H     -0.79588165    -3.79357972     2.98937365
      17
Molecule       8894 -1585.99692492   CNC(=O)C(O)CO
C     -0.13266240     1.06035716    -0.29369075
N     -0.00315572    -0.33789247     0.07192780
C      0.65642317    -0.74469423     1.17602098
O      1.24346338    -0.00317407     1.95596526
C      0.67598959    -2.26499509     1.43940284
O      1.22094052    -2.48998219     2.70773214
C     -0.71681758    -2.91254368     1.36054032
O     -1.23257406    -2.93277346     0.02834854
H      0.15908566     1.21668724    -1.33714799
H     -1.16068897     1.41677042    -0.16133389
H      0.52605355     1.63868182     0.35457715
H     -0.54614134    -1.04209519    -0.41247757
H      1.30487267    -2.72668305     0.65434093
H      1.53831095    -1.61191552     2.98793839
H     -0.65286898    -3.92281126     1.78198928
H     -1.43299044    -2.34405260     1.96055594
H     -0.74513972    -3.59949846    -0.46709850
      19
Molecule       8895 -1760.65602800   CNC(C)C(=O)OC
C     -0.08993847     1.50947479     0.11835318
N      0.43850575     0.16476639    -0.02980783
C      0.78285947    -0.53126174     1.19909203
C     -0.32994834    -0.63491764     2.27165826
C      1.19506755    -1.94640361     0.81834225
O      0.73048677    -2.57038606    -0.10353273
O      2.10754923    -2.44099978     1.67417639
C      2.49985544    -3.79969639     1.43562443
H      0.64464263     2.13683737     0.63774271
H     -0.24410354     1.94152413    -0.87497767
H     -1.04200065     1.58896199     0.67001059
H     -0.17086616    -0.42574592    -0.58490151
H      1.64906119    -0.03509037     1.65325422
H     -0.63715688     0.35898155     2.60608991
H     -1.20680648    -1.15059409     1.86613053
H      0.02759015    -1.18935291     3.14439356
H      1.63717567    -4.46754948     1.50138944
H      2.94717155    -3.90118751     0.44387037
H      3.22863872    -4.03837961     2.21012155
      18
Molecule       8896 -1700.17792039   COC(=O)C(C)CO
C      0.04354074     1.34152011    -0.09890871
O     -0.05322174    -0.08782594    -0.10479259
C     -1.29591769    -0.58388517     0.06734794
O     -2.27379552     0.11070971     0.20381685
C     -1.28118184    -2.10059127     0.07872059
C     -0.56427694    -2.62986862     1.33536110
C     -2.70837471    -2.63537417    -0.03732819
O     -2.62137043    -4.04840058    -0.15565645
H      1.10066260     1.56835704    -0.23779712
H     -0.54962446     1.77184762    -0.90989526
H     -0.31440559     1.74942225     0.84983433
H     -0.71594595    -2.43254995    -0.80033608
H      0.47447907    -2.29398005     1.36286613
H     -1.06516872    -2.27824857     2.24416561
H     -0.58889959    -3.72096410     1.33238053
H     -3.28467856    -2.33539719     0.84963781
H     -3.20124593    -2.18781412    -0.91192126
H     -3.51480057    -4.40245612    -0.16769822
      17
Molecule       8897 -1577.61590845   COC(=O)C(N)CO
C     -0.01873777     1.34164970     0.01265841
O     -0.00296897    -0.09038075    -0.06698767
C      0.59840947    -0.60049298    -1.15656232
O      1.09614031     0.06946801    -2.02698710
C      0.61333167    -2.11979991    -1.11941876
N      0.72909139    -2.63151413    -2.47613623
C      1.74704333    -2.57260531    -0.17592869
O      1.73928796    -3.99190916    -0.19117272
H      0.99926267     1.73930240     0.01912980
H     -0.55604947     1.76624404    -0.83879685
H     -0.52960688     1.58101596     0.94509712
H     -0.32825209    -2.46284635    -0.67446706
H      1.38668579    -2.04995238    -2.98825535
H      1.10336629    -3.57421551    -2.43202584
H      2.70395366    -2.17256475    -0.54631542
H      1.57309557    -2.17902648     0.83629156
H      2.52686856    -4.30625435     0.26152133
      16
Molecule       8898 -1517.10077779   COC(=O)C(O)CO
C      0.04219858     1.37766591     0.04192023
O      0.05356961    -0.06026549     0.03838189
C      0.64914695    -0.63770328     1.08426704
O      1.16398179    -0.04170941     2.00254905
C      0.58106702    -2.15320549     1.02688775
O      1.38393251    -2.69938756     2.05119172
C     -0.86793795    -2.65271711     1.20074387
O     -0.88041555    -4.05522934     1.30923607
H      1.06331160     1.76570564     0.04201578
H     -0.47966920     1.66991614    -0.86846890
H     -0.48144892     1.75315136     0.92402608
H      0.95585470    -2.49985001     0.05572431
H      1.59793592    -1.96049126     2.64156011
H     -1.30369310    -2.17076321     2.09254833
H     -1.47199678    -2.37713774     0.33183142
H     -0.20320205    -4.26934726     1.96432241
      18
Molecule       8899 -1682.98918102   COC(C)C(=O)CO
C      0.63653147     1.44432685     0.50797323
O      0.91970942     0.07411275     0.32183809
C      0.35837116    -0.78638420     1.29354087
C     -1.14230535    -1.02969660     1.10809107
C      1.13813227    -2.10007676     1.25515502
O      0.75246272    -3.07902512     1.85924796
C      2.43365403    -2.16522530     0.46624980
O      3.02847601    -3.42373742     0.58336429
H      0.94795462     1.78737638     1.50659773
H      1.20413753     1.99260568    -0.24714480
H     -0.43020818     1.67245154     0.37877973
H      0.53296055    -0.37002071     2.30277454
H     -1.71701281    -0.11815523     1.28892697
H     -1.34362756    -1.37383362     0.08941432
H     -1.47274458    -1.79766512     1.81037246
H      2.20737215    -1.91265580    -0.58112138
H      3.09811551    -1.36382554     0.82571780
H      2.42818463    -3.93767373     1.14670467
      18
Molecule       8900 -1693.64366429   COC(C)C(=O)OC
C     -0.55589142     0.91833737    -1.11167124
O      0.18687168     0.10114027    -0.22798444
C      1.16965848    -0.72433645    -0.84042481
C      2.27169387    -0.97493749     0.17503289
C      0.51126547    -2.04239279    -1.27549894
O      0.57420666    -3.08693943    -0.68037184
O     -0.19491725    -1.87316024    -2.41407913
C     -0.91540448    -3.02921568    -2.86528687
H      0.10510390     1.56692092    -1.70694247
H     -1.17756816     0.33315120    -1.79951306
H     -1.19941965     1.54534240    -0.48967108
H      1.56737237    -0.22625092    -1.73708132
H      3.05782439    -1.60137259    -0.25493364
H      2.70422554    -0.02190067     0.48800064
H      1.86464578    -1.49003244     1.04737588
H     -1.41823460    -2.72673265    -3.78375114
H     -0.22855031    -3.85688940    -3.05803016
H     -1.64375193    -3.34553693    -2.11454644
      16
Molecule       8901 -1502.81615224   OCC(O)C(=O)CO
O      0.42954063     0.37648778     0.97761252
C     -0.07010950     0.17053312    -0.32998511
C     -1.46724176    -0.50053883    -0.36472604
O     -1.96972348    -0.43913554    -1.67119942
C     -1.40752253    -1.95090374     0.10491320
O     -1.64271018    -2.84169346    -0.69186400
C     -1.06784152    -2.29074109     1.53885489
O     -1.02410668    -3.67187726     1.74961832
H     -0.06159141     1.09977875     1.38054418
H     -0.15500243     1.10571040    -0.89737699
H      0.65401404    -0.46557984    -0.84860730
H     -2.12578793     0.05717017     0.32278041
H     -2.05605442    -1.36156489    -1.96095798
H     -0.11355057    -1.80726508     1.79206208
H     -1.82781849    -1.80877612     2.17916049
H     -1.29166822    -4.07518279     0.91041964
      18
Molecule       8902 -1705.09822214   CC(C#C)C(O)CO
C     -0.13170001     1.62370578     0.03790949
C     -0.02141393     0.08448155    -0.02569243
C     -1.35092349    -0.52265938     0.00289666
C     -2.44846574    -1.01172958     0.02390433
C      0.79005311    -0.43246742    -1.24370399
O      0.29297193     0.04814910    -2.49135754
C      2.29305148    -0.14496970    -1.15518961
O      2.95735469    -0.65659449    -2.28983301
H      0.85343326     2.09769068     0.06411304
H     -0.69151068     2.01213816    -0.81882798
H     -0.67585350     1.92238472     0.93664223
H      0.52330995    -0.25170571     0.86808087
H     -3.41456878    -1.45199988     0.04158981
H      0.66302650    -1.51795339    -1.30200329
H      0.31301299     1.01195410    -2.47046892
H      2.46571442     0.94089747    -1.04947046
H      2.72248141    -0.63181628    -0.27223608
H      2.37291503    -0.46663563    -3.03569130
      17
Molecule       8903 -1622.46589273   CC(C#N)C(O)CO
C     -0.32980877     1.36442203    -0.09237374
C      0.13732739    -0.07544483     0.19536854
C      0.69987368    -0.67927928    -1.01507517
N      1.14023506    -1.15847708    -1.97021839
C      1.15524263    -0.17849154     1.36731083
O      2.26943176     0.67711068     1.21473004
C      0.47880501     0.03846071     2.73114133
O     -0.61773238    -0.83185857     2.94841080
H      0.51040038     1.99461313    -0.39685025
H     -1.06009921     1.37318245    -0.90425865
H     -0.80531593     1.80073342     0.79013588
H     -0.72889204    -0.67737551     0.49440212
H      1.57407349    -1.19180608     1.35202741
H      1.97402130     1.58895069     1.31316377
H      1.24703222    -0.05433504     3.51062503
H      0.07417892     1.05581008     2.79457202
H     -0.27322112    -1.71789571     3.10081281
      20
Molecule       8904 -1890.46138174   CC(CO)C(C)C#C
C     -0.06622380     1.54731657    -0.04233626
C      0.01448724     0.01515286    -0.03704594
C      0.72152809    -0.48242170    -1.30113870
O     -0.03580156    -0.05779377    -2.42732635
C      0.71539108    -0.53666732     1.23700041
C      0.06625128    -0.03506606     2.54475657
C      0.75197521    -2.00076804     1.24194846
C      0.75732068    -3.20315359     1.27574610
H      0.92364946     1.99272516     0.11930760
H     -0.43484687     1.88887281    -1.01161870
H     -0.73796880     1.92865060     0.73034325
H     -1.00427386    -0.39318068    -0.06084137
H      1.74450367    -0.06841825    -1.33371917
H      0.80552695    -1.57660317    -1.27220804
H      0.39983610    -0.38333598    -3.21978212
H      1.75499869    -0.17538831     1.22105658
H      0.55753674    -0.48828736     3.40930314
H      0.14956895     1.05032207     2.63359822
H     -0.99335745    -0.30702274     2.57807487
H      0.77214586    -4.26459313     1.29916582
      19
Molecule       8905 -1809.19953301   CC(CO)C(C)C#N
C      0.04467242     1.55355796     0.01960978
C      0.02860226     0.01996745     0.02852298
C      0.77672231    -0.51792680     1.25315765
O      2.11728102    -0.05815207     1.17837199
C     -1.41938900    -0.54197305    -0.02402969
C     -2.22868448    -0.05351855    -1.24345147
C     -1.41423819    -2.01084398    -0.00811050
N     -1.41582539    -3.16706621    -0.01145561
H      1.06631681     1.90395253     0.17686786
H     -0.31502330     1.96554056    -0.92621134
H     -0.57941769     1.95747424     0.82647388
H      0.56292612    -0.34537611    -0.85778300
H      0.28227894    -0.15661142     2.17174527
H      0.73585880    -1.61570566     1.26332509
H      2.60643071    -0.43510623     1.91501003
H     -1.94165260    -0.21952727     0.88781399
H     -3.21225571    -0.52868184    -1.26665710
H     -2.37275024     1.02739046    -1.19870364
H     -1.71038525    -0.29842319    -2.17508392
      18
Molecule       8906 -1686.09660791   CC(CO)C(N)C#N
C     -0.10498248     1.58295630    -0.04484621
C      0.04380646     0.05734538    -0.02856549
C      0.74319939    -0.45690747    -1.29030812
O     -0.08571718    -0.13288730    -2.39667115
C      0.77537357    -0.47033775     1.22991693
N      2.15209264     0.02880165     1.30999322
C     -0.01415294    -0.18070882     2.44857549
N     -0.59410842     0.06495298     3.41854985
H      0.87091565     2.08056533    -0.07929662
H     -0.65545987     1.88398724    -0.93784248
H     -0.64641852     1.94117784     0.83562380
H     -0.95946191    -0.38605444    -0.01666762
H      1.73639400     0.00345737    -1.37663443
H      0.89035705    -1.54697393    -1.21357095
H      0.40355411    -0.31573085    -3.20353653
H      0.83481894    -1.56244675     1.14719570
H      2.14845489     1.02300536     1.51749291
H      2.63837772    -0.42066755     2.07973428
      18
Molecule       8907 -1703.40143653   CC(CO)C(O)C#C
C      0.08920084     1.58509457    -0.02345373
C      0.02212950     0.05597102     0.04180206
C      0.75935092    -0.48886374     1.26711559
O      2.12353765    -0.10497512     1.16689987
C     -1.43129198    -0.47908399     0.03616725
O     -2.17357408    -0.04582106     1.17702340
C     -2.12794288    -0.15552427    -1.21204789
C     -2.70457585     0.14236036    -2.22424462
H      1.13044295     1.91162602    -0.01168901
H     -0.38864046     1.96388960    -0.93123576
H     -0.40736233     2.03637175     0.84363440
H      0.51505565    -0.35714374    -0.84766011
H      0.29231798    -0.09125609     2.17940637
H      0.66130850    -1.58671848     1.29771045
H      2.56226200    -0.34046940     1.98909796
H     -1.39072448    -1.57153066     0.13569945
H     -2.45952051     0.85877862     1.01118035
H     -3.21875976     0.38880575    -3.12042359
      17
Molecule       8908 -1620.31039770   CC(CO)C(O)C#N
C      0.07304533     1.57547151    -0.03839115
C      0.01522322     0.04621505     0.04495283
C      0.75873236    -0.48601280     1.27361076
O      2.11554134    -0.08953604     1.16035202
C     -1.43212528    -0.49728651     0.05116939
O     -2.19747195    -0.06873829     1.16496033
C     -2.12081751    -0.17782793    -1.21726945
N     -2.66077675     0.10033162    -2.20041921
H      1.11385685     1.90250783    -0.04246199
H     -0.41306570     1.94595132    -0.94561774
H     -0.40929474     2.04056980     0.82986029
H      0.50733062    -0.37276482    -0.84207269
H      0.29218185    -0.08571257     2.18517455
H      0.66835172    -1.58413058     1.31154019
H      2.56800535    -0.32259097     1.97589349
H     -1.39798121    -1.58972196     0.13640040
H     -2.35667312     0.87785073     1.07766382
      22
Molecule       8909 -2078.15134644   CCC(C)C(C)C#C
C     -0.01313041     1.59371017     0.09999447
C     -0.03240718     0.06712250    -0.04141461
C      0.73240986    -0.47171922    -1.26614442
C      2.20499718    -0.03764606    -1.25226678
C      0.62211294    -2.02483888    -1.37162121
C     -0.82983411    -2.55183529    -1.36805098
C      1.30779481    -2.52139006    -2.56631261
C      1.83540035    -2.93609369    -3.56458684
H      0.99106297     1.97855375     0.29811114
H     -0.38261906     2.07939391    -0.81050793
H     -0.65518526     1.91173981     0.92740667
H      0.38338755    -0.38902327     0.86861549
H     -1.07719187    -0.25483952    -0.09447927
H      0.26089275    -0.05852126    -2.16956770
H      2.74602147    -0.46099610    -2.10160052
H      2.30203999     1.04979413    -1.30139141
H      2.70200815    -0.37552165    -0.33410312
H      1.13504355    -2.44610630    -0.49363536
H     -1.41691212    -2.07266520    -2.15809792
H     -0.83976809    -3.62932955    -1.55019475
H     -1.31988696    -2.36687455    -0.40983747
H      2.31360823    -3.30539215    -4.43766117
      21
Molecule       8910 -1997.07649554   CCC(C)C(C)C#N
C     -0.11377118     1.58952263    -0.02255260
C      0.03881052     0.06423749     0.00186252
C      0.75643978    -0.48238393     1.25136451
C      0.02909061    -0.09389059     2.54664063
C      0.92840917    -2.02969531     1.16279489
C      1.67759426    -2.52428903    -0.09283827
C      1.62129767    -2.53533851     2.35483842
N      2.18495830    -2.93406572     3.28226569
H      0.85638036     2.08566233     0.09386451
H     -0.53982487     1.91639692    -0.97591150
H     -0.77152952     1.95204195     0.77190825
H     -0.95286064    -0.40420148    -0.07393071
H      0.58943554    -0.23650898    -0.89507436
H      1.76701494    -0.05077974     1.27979423
H      0.52806935    -0.51178592     3.42467876
H     -0.00443460     0.99084863     2.67106633
H     -1.00460833    -0.46109628     2.53922311
H     -0.07449320    -2.47943069     1.16905949
H      2.64602451    -2.02418462    -0.18835741
H      1.85756068    -3.60033044    -0.03185284
H      1.09470281    -2.33023274    -0.99473996
      20
Molecule       8911 -1872.66960576   CCC(C)C(N)C#N
C      0.05637483     1.58811823    -0.01285642
C     -0.01941157     0.05770759     0.01729882
C     -1.45034684    -0.50991150    -0.00287887
C     -2.20806184    -0.12667398    -1.28152108
C     -1.41967597    -2.06145362     0.17821990
N     -0.74715714    -2.58923840     1.36758867
C     -2.79307087    -2.59883562     0.16864487
N     -3.87990730    -2.99110637     0.17328613
H      1.09287331     1.92405170     0.08707525
H     -0.33352391     2.00098686    -0.94720824
H     -0.51597197     2.02798391     0.81148280
H      0.54061682    -0.35445697    -0.83436693
H      0.49254027    -0.29190243     0.92115355
H     -1.99441205    -0.10200984     0.86167773
H     -2.30324741     0.95780235    -1.37339174
H     -1.68104552    -0.49101420    -2.17194801
H     -3.21607142    -0.54877064    -1.29072071
H     -0.90774703    -2.49018784    -0.69456159
H      0.24332291    -2.37755943     1.33032210
H     -1.12052254    -2.15445534     2.20647638
      20
Molecule       8912 -1891.92598884   CCC(C)C(O)C#C
C      0.08216047     1.56528386     0.07966001
C     -0.01098337     0.03881796    -0.00772528
C     -1.44995871    -0.50601430    -0.05718704
C     -2.17364939    -0.13730801    -1.35841135
C     -1.43745420    -2.04439194     0.15318689
O     -0.73395670    -2.42541358     1.33523382
C     -2.78863360    -2.61494527     0.15830021
C     -3.90049821    -3.06863266     0.22466285
H      1.12543999     1.88499887     0.16487775
H     -0.33946751     2.05856632    -0.80165045
H     -0.45203325     1.94399061     0.95869484
H      0.53090427    -0.31282457    -0.89715229
H      0.49383586    -0.40631636     0.85436104
H     -2.01171690    -0.07912432     0.78753991
H     -1.64771443    -0.55254326    -2.22693634
H     -3.19659974    -0.52138257    -1.36927618
H     -2.22092372     0.94698750    -1.48826667
H     -0.86353608    -2.49490804    -0.66763344
H     -1.30782652    -2.23254335     2.08513167
H     -4.87705442    -3.48430255     0.26658985
      19
Molecule       8913 -1809.19074788   CCC(C)C(O)C#N
C     -0.12328744     1.55998119     0.05831021
C      0.02347756     0.03641943     0.00203468
C      0.77848094    -0.47764765    -1.23772504
C      2.26318907    -0.09092301    -1.23101884
C      0.60747085    -2.01452143    -1.34418318
O     -0.74547512    -2.43648570    -1.35558545
C      1.31350120    -2.55490804    -2.52587863
N      1.83115549    -2.96298566    -3.47532278
H      0.84355205     2.06775875     0.12571012
H     -0.63774683     1.94099801    -0.83115113
H     -0.71050489     1.85766466     0.93218510
H      0.54301015    -0.31863150     0.90299795
H     -0.96835415    -0.42495039     0.01884531
H      0.30952335    -0.04589664    -2.13506770
H      2.38116486     0.99463081    -1.19579074
H      2.77081053    -0.50900799    -0.35356936
H      2.77970755    -0.45163262    -2.12446613
H      1.04485479    -2.47988293    -0.45249192
H     -1.15639727    -2.10544805    -2.16292252
      19
Molecule       8914 -1752.19720035   CCC(N)C(N)C#N
C     -0.04444119     1.57017353     0.08958235
C     -0.02145074     0.04225343    -0.00011567
C      0.73230616    -0.48092987    -1.23536584
N      2.15631375    -0.14697580    -1.28571957
C      0.60460887    -2.02246660    -1.35431742
N     -0.79803631    -2.44672553    -1.36411681
C      1.34639490    -2.51683603    -2.53511534
N      1.83309974    -2.96487934    -3.48350439
H      0.96550757     1.98937624     0.14835698
H     -0.53776969     2.01090183    -0.78442828
H     -0.58944478     1.90152528     0.97819127
H      0.45564666    -0.37588561     0.89850145
H     -1.04189411    -0.35045963    -0.01445386
H      0.27482567    -0.05016615    -2.13709879
H      2.28849982     0.83362783    -1.50440559
H      2.58962689    -0.30548378    -0.37951965
H      1.07542273    -2.46258017    -0.46538243
H     -1.23325034    -2.15902132    -2.23702733
H     -0.85187028    -3.46053958    -1.34394203
      20
Molecule       8915 -1892.76810654   CCC(O)C(C)C#C
C      0.07100178     1.59534233     0.10367764
C     -0.01269769     0.06955810     0.00486756
C      0.67968053    -0.48070704    -1.25016482
O      2.02857117    -0.03925891    -1.32509051
C      0.59883403    -2.02898258    -1.36082428
C     -0.84916158    -2.56114968    -1.41517996
C      1.35078893    -2.50264392    -2.52258181
C      1.92915889    -2.91471406    -3.49227754
H      1.11116969     1.92825994     0.07939803
H     -0.44789825     2.07089317    -0.73588510
H     -0.38956691     1.95539010     1.02843125
H      0.45085503    -0.38931445     0.89126471
H     -1.06282586    -0.24120520     0.01244985
H      0.20266921    -0.05349571    -2.14142539
H      2.51504764    -0.44589519    -0.59887852
H      1.07608875    -2.43892485    -0.45615416
H     -1.39758851    -2.10067185    -2.24291129
H     -0.84716860    -3.64175843    -1.57590967
H     -1.38496911    -2.35615633    -0.48548531
H      2.45706806    -3.26555602    -4.34397509
      19
Molecule       8916 -1811.34749792   CCC(O)C(C)C#N
C      0.07491686     1.59639232     0.10048164
C      0.00336530     0.06927041     0.01308723
C      0.66898900    -0.47964980    -1.25526230
O      2.01796656    -0.05505890    -1.36339241
C      0.57527079    -2.02833241    -1.35771850
C     -0.86810137    -2.56527379    -1.44096243
C      1.34499736    -2.49951398    -2.51541725
N      1.91932033    -2.90174200    -3.43384883
H      1.11017494     1.94108096     0.04689035
H     -0.47201778     2.06165226    -0.72656100
H     -0.36363339     1.95528026     1.03590652
H      0.49424326    -0.38120956     0.88915595
H     -1.04286482    -0.25225781     0.04907037
H      0.17523590    -0.05358595    -2.13747047
H      2.50005933    -0.37451904    -0.59167198
H      1.05565244    -2.44934743    -0.46241364
H     -0.86599183    -3.64663524    -1.59537892
H     -1.41383661    -2.35422229    -0.51918907
H     -1.40351710    -2.10606989    -2.27717592
      18
Molecule       8917 -1688.76352315   CCC(O)C(N)C#N
C      0.00464177     1.56997400     0.10020758
C      0.03634572     0.04129003     0.03486540
C      0.68717746    -0.48264452    -1.24729471
O      2.03881855    -0.07891480    -1.37536833
C      0.56599380    -2.02714709    -1.35777756
N     -0.83925966    -2.42957548    -1.44409464
C      1.37954934    -2.53380851    -2.48425561
N      1.94728737    -2.98170565    -3.38632457
H      1.00883814     1.98804403    -0.01053036
H     -0.61695627     1.98403628    -0.70107813
H     -0.40833748     1.91298085     1.05313465
H      0.59746946    -0.36029430     0.89295546
H     -0.97282757    -0.37422725     0.10726543
H      0.18166170    -0.04801218    -2.11972112
H      2.50527839    -0.32273759    -0.56748327
H      0.97869486    -2.46075682    -0.43706329
H     -1.21780970    -2.15575764    -2.34705519
H     -0.91628648    -3.44093083    -1.39847905
      18
Molecule       8918 -1705.72322157   CCC(O)C(O)C#C
C     -0.02756375     1.57581878     0.07712085
C     -0.01225253     0.04791959    -0.00651153
C      0.72563134    -0.47295973    -1.24196355
O      2.08714888    -0.07330845    -1.26813306
C      0.60803700    -2.01696049    -1.36366364
O     -0.75478902    -2.43669163    -1.37522943
C      1.33449231    -2.52281706    -2.52852053
C      1.86680286    -2.93694518    -3.52352183
H      0.98894984     1.97768171     0.04955902
H     -0.57785950     2.00969645    -0.76505478
H     -0.50807619     1.91535651     0.99938810
H      0.47333698    -0.37236940     0.88798858
H     -1.03016373    -0.35292819    -0.01709100
H      0.28559308    -0.03420536    -2.14701507
H      2.50162967    -0.37858767    -0.45277606
H      1.03583226    -2.45708130    -0.45126222
H     -1.07335829    -2.35067418    -2.28048644
H      2.35711502    -3.30385391    -4.39131174
      17
Molecule       8919 -1622.52550613   CCC(O)C(O)C#N
C     -0.02330988     1.57618792     0.07214405
C     -0.00200034     0.04759517     0.00115686
C      0.71766996    -0.47808145    -1.24200791
O      2.08022564    -0.09638563    -1.29531690
C      0.59104616    -2.02134876    -1.35131030
O     -0.75296185    -2.46294826    -1.39589033
C      1.35555988    -2.52804373    -2.50775571
N      1.89685312    -2.93716961    -3.44285588
H      0.99001385     1.98431732     0.02766493
H     -0.58834655     2.00035307    -0.76483322
H     -0.49213568     1.91854546     0.99891958
H      0.50010857    -0.36485458     0.88995591
H     -1.01881637    -0.35710882     0.01148601
H      0.26536766    -0.04249530    -2.14301850
H      2.49458174    -0.33186030    -0.45692874
H      1.01605413    -2.46759204    -0.44307025
H     -1.12043136    -2.22806614    -2.25603881
      20
Molecule       8920 -1863.96793195   CCN(C)C(C)C#N
C      0.01535214     1.57617672    -0.07393597
C     -0.03943804     0.05075909     0.02132017
N     -1.40688041    -0.47958042     0.03024845
C     -2.11733381    -0.16583927    -1.20814820
C     -1.44027923    -1.92221099     0.30870248
C     -0.74855343    -2.31973579     1.62777597
C     -2.84163592    -2.37932542     0.37872467
N     -3.92515123    -2.77426402     0.44899978
H      1.04082857     1.91562307     0.09986446
H     -0.28888460     1.94948050    -1.05485744
H     -0.63104709     2.02892648     0.68376774
H      0.55771712    -0.39423251    -0.80031162
H      0.44434059    -0.24089227     0.95533478
H     -1.61784645    -0.58067821    -2.10442377
H     -3.13275809    -0.56472793    -1.16662644
H     -2.19308177     0.91546864    -1.33029345
H     -0.97013410    -2.50021764    -0.51354527
H      0.33658747    -2.24379018     1.54629190
H     -1.09600639    -1.67854967     2.44171533
H     -0.99335349    -3.35634182     1.86986924
      18
Molecule       8921 -1685.48353116   CNC(C)C(O)C#N
C      0.31390427     1.05647153     0.47892522
N     -0.12749739     0.03876920    -0.47798540
C     -1.44290725    -0.55715670    -0.22056985
C     -2.14695797    -0.87359377    -1.54108565
C     -1.21421884    -1.88367387     0.57305406
O     -0.18255432    -2.62619971    -0.02018745
C     -0.93429188    -1.61576365     2.00522817
N     -0.72151820    -1.40210772     3.12128895
H      1.28167523     1.45136695     0.15825103
H     -0.39223623     1.89668458     0.57487164
H      0.44404146     0.61165625     1.46765265
H     -0.10739131     0.42005895    -1.41554320
H     -2.07654503     0.11073306     0.38180648
H     -1.55303132    -1.58017147    -2.12825918
H     -3.12921674    -1.31952257    -1.36270455
H     -2.29394603     0.03843867    -2.12824483
H     -2.12899998    -2.48591129     0.53601461
H      0.44912285    -1.94115155    -0.31052636
      20
Molecule       8922 -1888.47280423   COC(C)C(C)C#C
C      0.03922483     1.37796000     0.12019045
O     -0.06841030    -0.01366145    -0.06651298
C      0.65641514    -0.52767244    -1.17616851
C      2.14911855    -0.64395875    -0.86515311
C      0.00412660    -1.89429803    -1.50476943
C     -1.50312302    -1.75184557    -1.79628011
C      0.68368615    -2.55270536    -2.61853888
C      1.21426770    -3.08652408    -3.55651589
H      1.05714182     1.69246891     0.39212256
H     -0.26325514     1.93326845    -0.78144439
H     -0.63379321     1.64445098     0.93915946
H      0.51175265     0.13675131    -2.04488234
H      2.30314667    -1.29294392     0.00310490
H      2.68686500    -1.06588424    -1.71714257
H      2.58325534     0.33451472    -0.64159476
H      0.12372539    -2.51659521    -0.60665044
H     -1.95288590    -2.73199545    -1.97300951
H     -1.99938523    -1.27519311    -0.94996080
H     -1.66462734    -1.14079189    -2.69000547
H      1.68895650    -3.56660694    -4.37601578
      19
Molecule       8923 -1806.94802903   COC(C)C(C)C#N
C      0.04299305     1.37474529     0.12556302
O     -0.06540032    -0.01810776    -0.07061531
C      0.65280756    -0.52260658    -1.18465270
C      2.14820369    -0.64749241    -0.89050858
C     -0.01154031    -1.88687077    -1.50340778
C     -1.51404203    -1.75039977    -1.81476366
C      0.68027840    -2.55317878    -2.60968956
N      1.21395143    -3.07048999    -3.49510062
H      1.06211430     1.68481632     0.39530514
H     -0.26403139     1.93425114    -0.77121179
H     -0.62676998     1.63290698     0.94920177
H      0.50110888     0.14198457    -2.05169619
H      2.68124679    -1.05978386    -1.75099307
H      2.58404631     0.32910757    -0.66409387
H      2.31083434    -1.30282292    -0.02890362
H      0.11099274    -2.51462183    -0.61129158
H     -1.66904097    -1.14683638    -2.71396799
H     -1.96568257    -2.73105627    -1.98151441
H     -2.00941392    -1.26402743    -0.97413096
      18
Molecule       8924 -1681.54841928   COC(C)C(N)C#N
C     -0.45991311     1.15100416    -0.00553896
O      0.40322952     0.03115361     0.12007964
C      0.80529551    -0.57493280    -1.09815105
C      2.30621953    -0.83975034    -1.02438204
C      0.00083799    -1.89941805    -1.29860571
N      0.00631421    -2.79928361    -0.14704492
C     -1.39453251    -1.58605272    -1.65909389
N     -2.47635199    -1.30845648    -1.95585804
H      0.01339343     1.95442029    -0.58817136
H     -1.41566255     0.88865904    -0.47317804
H     -0.64713443     1.51602148     1.00710263
H      0.59344460     0.09258308    -1.94516070
H      2.54314430    -1.48419069    -0.17279200
H      2.66978242    -1.31751890    -1.93974197
H      2.84155744     0.10270049    -0.88784225
H      0.43056267    -2.43445395    -2.15447915
H      0.92692478    -3.21332655    -0.04468889
H     -0.16565945    -2.24322867     0.68725069
      18
Molecule       8925 -1700.86818081   COC(C)C(O)C#C
C      0.08170805     1.35450196     0.16493107
O      0.05483802    -0.04991050     0.05402801
C      0.64136105    -0.57803559    -1.12961551
C      2.16015886    -0.69309831    -1.00668877
C     -0.02368799    -1.96292100    -1.30897190
O      0.13339880    -2.73978711    -0.13267608
C     -1.43388564    -1.82471318    -1.69685117
C     -2.58701332    -1.71059890    -2.01577163
H      1.10564459     1.75213398     0.21371024
H     -0.43880862     1.83476995    -0.67696120
H     -0.43483142     1.61337230     1.09239963
H      0.37280649     0.05232014    -1.99045537
H      2.61094443     0.27524738    -0.77296109
H      2.41531010    -1.40265918    -0.21603452
H      2.59538909    -1.04499736    -1.94761567
H      0.50978218    -2.50541838    -2.09833656
H     -0.20574603    -2.18966981     0.58582393
H     -3.60717634    -1.61880787    -2.29612630
      17
Molecule       8926 -1618.50317043   COC(C)C(O)C#N
C      0.07042171     1.34188411    -0.10102541
O      0.00592183    -0.06723019    -0.02168961
C     -1.30255554    -0.61816738     0.01518530
C     -1.91650328    -0.74310862    -1.37826586
C     -1.10519361    -2.00276326     0.67166627
O     -0.11775957    -2.74927528    -0.00033553
C     -0.77745859    -1.84015902     2.10746983
N     -0.52912240    -1.71042064     3.22822626
H      1.12739738     1.61411050    -0.06715409
H     -0.36167027     1.72535759    -1.03549539
H     -0.44625920     1.81328404     0.74693164
H     -1.94824642    -0.00916449     0.66546199
H     -1.32410926    -1.42834004    -1.98922657
H     -2.94026908    -1.12515149    -1.31406366
H     -1.95498081     0.22956902    -1.87529649
H     -2.03628778    -2.57502885     0.60319363
H      0.64105898    -2.15684688    -0.09520269
      16
Molecule       8927 -1499.72629561   NC(C#N)C(O)CO
N     -0.20857494     1.56052703     0.04151299
C     -0.07290548     0.10760722    -0.03713150
C     -1.40378402    -0.51182685     0.11055227
N     -2.43427785    -1.01965186     0.22778436
C      0.59341895    -0.42968632    -1.32982500
O     -0.08583517     0.15802742    -2.41859654
C      2.08322870    -0.09572871    -1.39440496
O      2.51518588    -0.51105434    -2.68430831
H      0.69704076     1.98495000     0.20959712
H     -0.54044937     1.89774057    -0.85817567
H      0.52504624    -0.22949535     0.81888409
H      0.48939914    -1.52605860    -1.34968060
H      0.47798878     0.01704827    -3.18989100
H      2.22650468     0.98611640    -1.26129720
H      2.62736274    -0.62389804    -0.59698956
H      3.37460396    -0.12187625    -2.86797273
      17
Molecule       8928 -1564.91762684   NC(CO)C(N)C#N
N     -0.17638365     1.42408997     0.16639612
C     -0.07610399    -0.02051372    -0.02951158
C     -1.47849272    -0.61821023     0.15753264
O     -2.01994534    -0.23984365     1.39881724
C      0.57293259    -0.46685074    -1.38197477
N     -0.06477104    -0.01015789    -2.61690523
C      1.97744220    -0.02771781    -1.38621481
N      3.06420892     0.36149744    -1.33387292
H      0.73821758     1.84775719     0.28370290
H     -0.62482588     1.87087288    -0.62899283
H      0.55364347    -0.40975464     0.77879489
H     -2.13067076    -0.29899221    -0.67666992
H     -1.42927482    -1.71285257     0.13216955
H     -1.75128717     0.68341870     1.51605419
H      0.57443537    -1.56490144    -1.40306100
H     -1.02336113    -0.33762560    -2.66233539
H     -0.07516356     1.00346679    -2.66844383
      16
Molecule       8929 -1502.77285408   NC(CO)C(O)C#N
N      0.22537327     1.48399794    -0.09441303
C      0.06188695     0.03051587    -0.02733984
C      0.69690755    -0.60000064    -1.26583422
O      0.04895546    -0.04317792    -2.40088493
C      0.80523145    -0.45288684     1.24642201
O      2.10148597     0.08525786     1.29455764
C      0.01824454    -0.07552834     2.44645516
N     -0.60893106     0.24341465     3.36330889
H      0.06489677     1.78327795    -1.05089331
H     -0.45563827     1.95106735     0.49576743
H     -0.98828966    -0.29060527     0.02603250
H      1.77304874    -0.38296114    -1.26675752
H      0.56423927    -1.69132299    -1.22410371
H      0.55751078    -0.26954443    -3.18458657
H      0.89369264    -1.54537855     1.23787358
H      1.98996810     0.98926932     0.94719845
      16
Molecule       8930 -1518.00250890   OCC(O)C(O)C#C
O     -0.08615735     1.40574830    -0.21215444
C      0.01716174     0.01208399     0.07533178
C     -1.41032055    -0.52712776     0.01057249
O     -1.99568417    -0.20400341    -1.23250606
C     -1.43783314    -2.06194696     0.15130298
O     -0.72266117    -2.48093437     1.31254362
C     -2.80624588    -2.57779712     0.14632255
C     -3.92885045    -3.00121040     0.21505303
H      0.79419088     1.75050858    -0.38356196
H      0.63286539    -0.50178268    -0.67814670
H      0.45142833    -0.16922850     1.06504817
H     -1.98658527    -0.08771395     0.84298136
H     -1.72668574     0.70600962    -1.41324960
H     -0.89082136    -2.47756875    -0.70384489
H     -1.32561155    -2.41675957     2.06121461
H     -4.92108669    -3.37837310     0.25059125
      15
Molecule       8931 -1434.63473839   OCC(O)C(O)C#N
O     -0.09909054     1.40451436    -0.21753867
C      0.02518488     0.01360049     0.06014074
C     -1.39958923    -0.53425702     0.00632335
O     -1.99816664    -0.23189976    -1.23242412
C     -1.41460940    -2.06688266     0.14945868
O     -0.75028139    -2.50695476     1.31965738
C     -2.79553144    -2.58378287     0.09399124
N     -3.87261422    -3.00047562     0.11817188
H      0.77487164     1.76671179    -0.38661643
H      0.63613938    -0.49200527    -0.70260695
H      0.47171422    -0.17020713     1.04468601
H     -1.97309849    -0.09521547     0.84113755
H     -1.76440804     0.68654422    -1.41949481
H     -0.85978846    -2.49005848    -0.69499157
H     -1.30486358    -2.29986290     2.08088196
      18
Molecule       8932 -1680.12146274   CC(C=O)C(O)CO
C     -0.19076983     1.57619419     0.02548177
C      0.03399060     0.05071619    -0.00146497
C     -1.31988029    -0.63969369     0.04015829
O     -1.78672869    -1.16752880     1.01618311
C      0.82818511    -0.44141009    -1.23195191
O      0.28415356     0.03302065    -2.46818930
C      2.32527491    -0.12041084    -1.17892773
O      2.97844806    -0.60864040    -2.32925067
H      0.75393570     2.12487968    -0.02438291
H     -0.82526440     1.90466789    -0.80569895
H     -0.69537000     1.86499290     0.95114986
H      0.57093920    -0.25088576     0.90472936
H     -1.87352152    -0.61216534    -0.92520696
H      0.73386928    -1.53171114    -1.30438873
H      0.31433181     0.99696881    -2.45664138
H      2.47049481     0.96917687    -1.06809347
H      2.78387245    -0.60102665    -0.30798166
H      2.38242680    -0.42317569    -3.06657549
      20
Molecule       8933 -1865.40116358   CC(CO)C(C)C=O
C     -0.10790575     1.55503204    -0.04123629
C      0.03765893     0.02771879    -0.02455843
C      0.76359601    -0.45316531    -1.28611615
O     -0.02150729    -0.09497722    -2.41299895
C      0.75697036    -0.50158951     1.24021701
C      0.09956363    -0.03178503     2.55280506
C      0.75224556    -2.01924104     1.24983024
O      1.72368585    -2.72352282     1.34991489
H      0.86450812     2.04289496     0.09834343
H     -0.51036323     1.87290699    -1.00522140
H     -0.78074157     1.91276794     0.74186292
H     -0.96925973    -0.41410865    -0.05382785
H      1.76330346     0.01041611    -1.33032795
H      0.91426377    -1.54316596    -1.24613874
H      0.45614011    -0.35088094    -3.20702285
H      1.80704907    -0.18494798     1.22916202
H     -0.95206694    -0.33682576     2.60102031
H      0.61560931    -0.45881629     3.41791342
H      0.13880455     1.05570020     2.64349319
H     -0.27151852    -2.46305408     1.18010372
      18
Molecule       8934 -1683.06824721   CC(CO)C(O)C=O
C     -0.05041557     1.55225821     0.14540308
C     -0.02756856     0.02571643     0.00409015
C     -1.44182278    -0.57831551     0.06385698
O     -2.10811722    -0.30450433     1.28600046
C      0.65643070    -0.42070355    -1.30928226
O      0.02165304     0.11857562    -2.43877647
C      2.12529211    -0.05547431    -1.30918483
O      2.61728546     0.61360883    -2.18592854
H      0.95902519     1.97479409     0.18001091
H     -0.57319645     2.00655119    -0.70130594
H     -0.55428280     1.84183360     1.07163457
H      0.54311317    -0.40628288     0.83826391
H     -2.02306261    -0.23228856    -0.80167216
H     -1.37096677    -1.67006541    -0.00406739
H     -2.47946516     0.58033078     1.23333417
H      0.62074664    -1.52692135    -1.34535124
H      0.71720077     0.57886274    -2.93514300
H      2.72597162    -0.43906699    -0.45899678
      19
Molecule       8935 -1757.29069471   CC(CO)N(C)C=O
C      0.15983090     1.60267569     0.02578582
C     -0.04768535     0.08132777     0.04162462
C      0.71413498    -0.58697443     1.19529708
O      0.25926313    -0.02467513     2.41360720
N     -1.45954756    -0.31666276     0.02277877
C     -1.82937072    -1.45493089    -0.80254084
C     -2.38646850     0.20655348     0.88083932
O     -3.53994590    -0.16789418     0.97239111
H      1.21503474     1.82448375    -0.16184006
H     -0.43575195     2.06166827    -0.76725409
H     -0.10657195     2.06090244     0.97928199
H      0.38015093    -0.32001298    -0.88438985
H      0.53661460    -1.67190013     1.16342337
H      1.79454432    -0.42004739     1.05510619
H      0.55662852    -0.57728640     3.14115283
H     -1.28981400    -2.36313142    -0.50328761
H     -2.89860813    -1.62323224    -0.67766847
H     -1.60865057    -1.25567002    -1.85775491
H     -1.97963271     1.02592282     1.49174482
      22
Molecule       8936 -2052.97127398   CCC(C)C(C)C=O
C      0.03846357     1.60423560    -0.01262501
C     -0.01830342     0.07305786     0.04515793
C     -1.44055779    -0.51808810    -0.01122977
C     -2.17781916    -0.10540593    -1.29628142
C     -1.43694805    -2.06444237     0.12873712
C     -0.72026984    -2.58176743     1.39236352
C     -2.86447812    -2.57548688     0.18905022
O     -3.34924254    -3.39940301    -0.54240500
H      1.06454236     1.95630997     0.13211294
H     -0.30854438     1.99628105    -0.97265265
H     -0.57924175     2.05287930     0.77382338
H      0.57490482    -0.34704357    -0.77901107
H      0.47111126    -0.25040967     0.96933657
H     -1.99966516    -0.11497998     0.84827577
H     -1.62835191    -0.44202716    -2.18335432
H     -3.17937587    -0.54319977    -1.34869434
H     -2.29206064     0.97917048    -1.36420929
H     -0.97650145    -2.51112355    -0.76063114
H     -1.13627478    -2.12735964     2.29892691
H     -0.82825182    -3.66730998     1.47993137
H      0.34822041    -2.35902132     1.36382163
H     -3.46255034    -2.12837797     1.02174935
      20
Molecule       8937 -1870.03720354   CCC(C)C(O)C=O
C     -0.11209670     1.59024980     0.00163203
C      0.02311662     0.06468089    -0.02640052
C      0.79048131    -0.48272804    -1.24587972
C      2.28130789    -0.11491922    -1.20104372
C      0.57319860    -2.02038268    -1.33360285
O     -0.79127452    -2.34565523    -1.32645347
C      1.22371420    -2.62576390    -2.56269082
O      0.57315193    -3.21391528    -3.39503268
H      0.85552712     2.09705773     0.07204406
H     -0.61505370     1.95764409    -0.89998411
H     -0.70751776     1.90721880     0.86343569
H      0.52317396    -0.28107503     0.88950504
H     -0.97348860    -0.38404592    -0.02537790
H      0.34028265    -0.05075832    -2.15081973
H      2.80827877    -0.37038597    -2.12480933
H      2.41036450     0.95962545    -1.04960132
H      2.78717521    -0.62559537    -0.37256114
H      1.07575177    -2.47572305    -0.45870683
H     -0.94725992    -2.82795332    -2.15426638
H      2.31985608    -2.51705748    -2.66379637
      21
Molecule       8938 -1948.08432126   CCC(C)N(C)C=O
C      0.01142111     1.58077824     0.06236812
C      0.00183581     0.05414541    -0.03405745
C     -1.40404636    -0.57087385     0.05423695
C     -1.35994023    -2.09153371    -0.15603045
N     -2.10320988    -0.20902672     1.28922082
C     -1.56852725    -0.61027828     2.58076079
C     -3.27796538     0.48605374     1.25216589
O     -3.93921443     0.81903266     2.21406271
H      1.02903862     1.97189391    -0.02817262
H     -0.58994041     2.03176523    -0.73490231
H     -0.39666400     1.92489190     1.01727974
H      0.44057049    -0.26021487    -0.98855398
H      0.64361095    -0.37699334     0.74447875
H     -2.00735253    -0.13871443    -0.75416945
H     -0.72356145    -2.58547996     0.58497678
H     -2.36250819    -2.52342802    -0.08869040
H     -0.95189636    -2.32264465    -1.14464064
H     -0.57913228    -0.17451178     2.75697708
H     -2.25890717    -0.24726358     3.34215041
H     -1.48750389    -1.69946624     2.66070295
H     -3.57715419     0.72452491     0.21256473
      20
Molecule       8939 -1869.31117508   CCC(O)C(C)C=O
C      0.03346664     1.60425946    -0.11223733
C      0.03530473     0.07404995    -0.05948829
C     -1.37340204    -0.51880719     0.05628952
O     -2.20818335    -0.09637992    -1.02387513
C     -1.39354137    -2.05733365     0.15897763
C     -0.83696820    -2.59150209     1.49132329
C     -2.82954353    -2.53317225     0.00487889
O     -3.19619932    -3.37305922    -0.77459297
H      1.04529122     1.99446858    -0.25546524
H     -0.59545048     1.96077002    -0.93160289
H     -0.36035771     2.02892747     0.81769880
H      0.50940927    -0.33282284    -0.96453313
H      0.64499271    -0.26791545     0.78453100
H     -1.86260738    -0.10270621     0.94786126
H     -1.85845407    -0.47977915    -1.83695239
H     -0.82510278    -2.48707365    -0.67604419
H     -1.41969911    -2.21507857     2.33978951
H     -0.87376370    -3.68432252     1.51542280
H      0.20281368    -2.28874896     1.63834937
H     -3.54299847    -2.05449452     0.71595652
      18
Molecule       8940 -1686.36204441   CCC(O)C(O)C=O
C      0.00840993     1.60292765     0.05695847
C     -0.02269351     0.07466384    -0.02070761
C      0.73337427    -0.47709472    -1.22918251
O      2.11669385    -0.13700927    -1.21635286
C      0.57932719    -2.01599874    -1.34658606
O     -0.76561618    -2.40186777    -1.34518403
C      1.26544366    -2.52099663    -2.60153525
O      0.66552806    -3.18657434    -3.41346908
H      1.03626445     1.97659262     0.06855488
H     -0.49581028     2.04939832    -0.80683123
H     -0.49620634     1.95994323     0.95934327
H      0.41702788    -0.36108855     0.89008000
H     -1.05195103    -0.29254131    -0.06841310
H      0.33209374    -0.02292829    -2.14402708
H      2.45766248    -0.32689049    -0.33479699
H      1.11779334    -2.46185674    -0.48686482
H     -0.88367605    -2.92405219    -2.15621818
H      2.32493150    -2.23978318    -2.73306769
      20
Molecule       8941 -1862.56231074   COC(C)C(C)C=O
C     -0.00464744     1.40473535    -0.07042097
O     -0.03307403     0.00817314     0.11735988
C     -1.31921483    -0.58424402     0.01313441
C     -1.75891665    -0.72507824    -1.44687209
C     -1.23639609    -1.94955227     0.72889967
C     -0.73504469    -1.80564239     2.17723921
C     -2.60099549    -2.60875290     0.75686693
O     -2.86550408    -3.69201273     0.30383466
H      1.01829507     1.73297733     0.12971086
H     -0.26930840     1.70073321    -1.09550992
H     -0.68507992     1.92124903     0.62452156
H     -2.04833545     0.04716462     0.55287568
H     -1.04550381    -1.34623286    -1.99682960
H     -2.74551054    -1.19390054    -1.51660281
H     -1.82090724     0.24879707    -1.93985966
H     -0.56468122    -2.60326267     0.16271116
H      0.21963668    -1.27825191     2.18343452
H     -1.44433453    -1.23220255     2.78586116
H     -0.60454036    -2.78589277     2.64419916
H     -3.38228119    -2.00190598     1.27759887
      18
Molecule       8942 -1679.03398883   COC(C)C(O)C=O
C     -0.04019261     1.43627147    -0.07548013
O     -0.03716694     0.04938329     0.17605888
C     -1.28732954    -0.60184641    -0.00266542
C     -1.69793926    -0.72347790    -1.46919807
C     -1.13330012    -1.98462793     0.65949028
O     -0.32605151    -2.85350976    -0.08156577
C     -0.56991199    -1.80659681     2.05901895
O      0.41751321    -2.39359767     2.42487667
H      0.93691577     1.81741899     0.23090693
H     -0.18784671     1.67232930    -1.13817984
H     -0.82029458     1.95289199     0.50599904
H     -2.06635834    -0.05096087     0.55576030
H     -2.65536198    -1.24738080    -1.55298302
H     -1.81588077     0.25928310    -1.93287445
H     -0.94158970    -1.29168244    -2.01405967
H     -2.14798988    -2.40906600     0.76890972
H      0.43216257    -3.05278969     0.49008240
H     -1.12388659    -1.11660263     2.72747540
      16
Molecule       8943 -1499.51858998   OCC(O)C(O)C=O
O      0.07481986     1.35865622    -0.43719044
C      0.08304366    -0.00974695    -0.03315263
C     -1.35120102    -0.54248885     0.01031715
O     -2.01385319    -0.24076747    -1.20176332
C     -1.38417438    -2.07034437     0.19872626
O     -0.72964927    -2.43494543     1.38179809
C     -2.81576130    -2.57250132     0.21121537
O     -3.24340856    -3.19666734     1.15436244
H     -0.20300218     1.89154835     0.31556393
H      0.64662506    -0.54334761    -0.80595775
H      0.58241518    -0.15901765     0.92974569
H     -1.87254002    -0.08264835     0.86959660
H     -1.66926225     0.62072484    -1.47516305
H     -0.89384140    -2.51784723    -0.68440904
H     -1.38861760    -2.92972304     1.89679242
H     -3.43295208    -2.33459137    -0.67228422
      22
Molecule       8944 -1982.69021345   CC(CO)C(C)CO
C     -0.23551452     1.47521861    -0.00472087
C      0.03451100    -0.03642693    -0.04313055
C      0.83370819    -0.36999747    -1.30930284
O      0.02520406    -0.06795792    -2.43988745
C      0.74455700    -0.57348770     1.22674822
C      0.23370637     0.05704465     2.53094124
C      0.62317628    -2.09935819     1.32752597
O      1.48500789    -2.54796603     2.36633518
H      0.69016698     2.03493584     0.17844086
H     -0.64029228     1.79873160    -0.96609311
H     -0.95010360     1.74528082     0.77610603
H     -0.93448417    -0.54857939    -0.13845874
H      1.76111733     0.22716850    -1.31428163
H      1.12863564    -1.42891829    -1.32139973
H      0.55451066    -0.19962727    -3.23139130
H      1.81804625    -0.34799500     1.14241717
H     -0.85304859    -0.06079763     2.62471968
H      0.70130565    -0.43881797     3.38429671
H      0.46092823     1.12398738     2.58808187
H     -0.42657379    -2.36096192     1.54271778
H      0.88934507    -2.57944127     0.37509906
H      1.34786542    -3.49212112     2.48356903
      20
Molecule       8945 -1800.72627265   CC(CO)C(O)CO
C     -0.03685604     1.61630015    -0.09414362
C      0.01285960     0.08308048    -0.00433501
C      0.71922586    -0.51125991    -1.22661013
O      0.01207473    -0.10900261    -2.39121448
C      0.66335106    -0.44978640     1.28408727
O      2.02027454    -0.01077459     1.44924998
C     -0.11252409    -0.14764956     2.56921106
O      0.54991856    -0.69877641     3.68820583
H      0.96872009     2.05531706    -0.06128434
H     -0.47889187     1.91060709    -1.04751977
H     -0.62885478     2.05942401     0.71102742
H     -1.01933218    -0.29325151    -0.01874265
H      1.76302775    -0.16413475    -1.24798516
H      0.73922372    -1.60915775    -1.13786431
H      0.50847367    -0.40096554    -3.16080528
H      0.75029189    -1.54080396     1.21039683
H      2.01606239     0.95361830     1.45708765
H     -0.24260070     0.94283536     2.68279534
H     -1.11245321    -0.59333826     2.52307729
H      1.48915548    -0.53352621     3.53268042
      26
Molecule       8946 -2358.20066484   CCC(C)C(C)CC
C     -0.00865716     1.64158955     0.03672537
C      0.16057527     0.11823223    -0.01785645
C      0.70055673    -0.51844545     1.27985911
C     -0.21631677    -0.17580374     2.46715969
C      0.90538104    -2.05872537     1.16953374
C      1.47560374    -2.50666664    -0.18648412
C      1.80654246    -2.58096974     2.31205545
C      1.70669170    -4.08893493     2.56824194
H      0.92468882     2.13197308     0.33742232
H     -0.28511504     2.03436457    -0.94699436
H     -0.78659213     1.94958024     0.74098423
H     -0.80332326    -0.34586094    -0.27207960
H      0.83830418    -0.11668819    -0.84399595
H      1.68998923    -0.07306698     1.47139520
H     -1.24497067    -0.49746630     2.26164459
H      0.10099185    -0.66378394     3.39213372
H     -0.23884875     0.89916420     2.66426431
H     -0.08599140    -2.52444466     1.28365676
H      1.68854905    -3.57957297    -0.18497153
H      0.78477447    -2.31837137    -1.01170955
H      2.41558437    -1.98672397    -0.40920299
H      2.84779537    -2.31546851     2.08173703
H      1.56674202    -2.06054990     3.24486103
H      2.36039288    -4.38932504     3.39347487
H      0.68311341    -4.37469269     2.83591052
H      1.99570050    -4.67947367     1.69335137
      24
Molecule       8947 -2170.37829563   CCC(C)C(C)CO
C     -0.06990404     1.55619482    -0.10361605
C     -0.09568710     0.03228963     0.06250888
C      0.72119464    -0.50410700     1.25888846
C      0.06994225    -0.07167900     2.58434609
C      0.92003711    -2.04136842     1.15560341
C      1.79408378    -2.43977681    -0.04564831
C      1.51935583    -2.63923385     2.43470112
O      1.64251577    -4.04619287     2.25846979
H      0.95753293     1.92344481    -0.20705209
H     -0.61951714     1.85667132    -1.00141090
H     -0.52436210     2.07846401     0.74352706
H     -1.13523854    -0.30904457     0.16595261
H      0.27690328    -0.41413707    -0.86397320
H      1.72060173    -0.04404147     1.21042598
H      0.70984000    -0.27153705     3.44781017
H     -0.14012267     1.00124688     2.58821069
H     -0.88164698    -0.59379710     2.74374135
H     -0.07061106    -2.50378009     1.03145797
H      2.76946840    -1.93937433     0.00430210
H      1.97020113    -3.51668676    -0.04012630
H      1.33403308    -2.17821677    -1.00127038
H      2.50333944    -2.17768045     2.62983030
H      0.87585820    -2.42329193     3.29698405
H      2.00301722    -4.41697283     3.06863621
      24
Molecule       8948 -2169.29646931   CCC(C)C(C)OC
C     -0.01879923     1.61132855     0.02143183
C     -0.05710437     0.08108317    -0.06567822
C      0.73482052    -0.50962006    -1.24813189
C      2.21027829    -0.08255453    -1.22502697
C      0.63039697    -2.04800386    -1.30514212
C     -0.80569113    -2.58124785    -1.30600400
O      1.30447039    -2.45324876    -2.49648163
C      1.79960003    -3.76944349    -2.48173925
H      0.98747260     1.98753707     0.22535433
H     -0.36177698     2.06851757    -0.91381443
H     -0.67192483     1.96902408     0.82368665
H      0.32618493    -0.34521540     0.87269049
H     -1.10416551    -0.23078577    -0.13704898
H      0.28459195    -0.13792814    -2.18057203
H      2.76066654    -0.58026004    -2.02492611
H      2.31994906     0.99697291    -1.35699140
H      2.67828698    -0.34973196    -0.26885166
H      1.16809026    -2.46474646    -0.43453424
H     -1.39298714    -2.09992422    -2.09491178
H     -0.81697054    -3.65984651    -1.48739375
H     -1.30144745    -2.40942655    -0.34717898
H      2.49514201    -3.93429354    -1.64343830
H      1.00329307    -4.52619120    -2.41742883
H      2.33978425    -3.92107698    -3.42014489
      24
Molecule       8949 -2176.03654852   CCC(C)C(O)CC
C     -0.20760444     1.54428474     0.03193809
C      0.05656132     0.03544702     0.01529696
C      0.80408788    -0.47237121    -1.23489101
C      2.27063074    -0.01399749    -1.23852162
C      0.66884787    -2.00848706    -1.35309171
O     -0.70694300    -2.39983218    -1.34718433
C      1.39011023    -2.61443817    -2.56566017
C      1.23025519    -4.13456622    -2.65987575
H      0.71663815     2.13104292     0.02959566
H     -0.79565867     1.85162652    -0.84068085
H     -0.77107942     1.83033625     0.92578415
H      0.63186795    -0.24712315     0.90824167
H     -0.89535389    -0.49863645     0.08264743
H      0.30920987    -0.04214083    -2.12209751
H      2.83833329    -0.52052606    -0.44830656
H      2.76805364    -0.21580378    -2.19053625
H      2.34600365     1.06171021    -1.05703239
H      1.07812810    -2.46209726    -0.43896338
H     -1.11388364    -2.02849726    -2.13864558
H      1.00090228    -2.13913933    -3.47920252
H      2.45443497    -2.36208942    -2.52116462
H      1.67604627    -4.62929947    -1.78968948
H      0.17465338    -4.41448752    -2.69119677
H      1.72158307    -4.52776943    -3.55506734
      22
Molecule       8950 -1989.34997145   CCC(C)C(O)CO
C     -0.22895579     1.47784311     0.06461166
C      0.06016391    -0.02547837     0.01351288
C      0.81635161    -0.49061913    -1.24777860
C      2.27202231     0.00220267    -1.25838261
C      0.73536372    -2.02040140    -1.38965263
O     -0.62628274    -2.47920817    -1.43776463
C      1.46617724    -2.59592638    -2.60929255
O      1.23255358    -3.98217126    -2.72361601
H      0.68627520     2.07788036     0.08076232
H     -0.81827765     1.79704430    -0.80278813
H     -0.80015108     1.73257468     0.96275872
H      0.64011686    -0.32019249     0.89898677
H     -0.88332496    -0.57691630     0.07098408
H      0.30641157    -0.06030510    -2.12655027
H      2.77059089    -0.20229423    -2.20959543
H      2.32195393     1.08163028    -1.09298495
H      2.85227062    -0.48090383    -0.46325115
H      1.14385716    -2.49518890    -0.48838995
H     -1.07201122    -1.98644664    -2.13789612
H      1.13387279    -2.05305997    -3.51533193
H      2.54734585    -2.45399186    -2.52232092
H      0.30811360    -4.10253578    -2.46777202
      22
Molecule       8951 -1988.20100161   CCC(O)C(C)CO
C      0.07845994     1.58837151     0.07593919
C     -0.02711017     0.06384486    -0.01993958
C      0.69520313    -0.51118871    -1.24588412
O      2.06043757    -0.08256485    -1.27267995
C      0.59487914    -2.04597251    -1.36327706
C     -0.85262876    -2.55807570    -1.39579308
C      1.36024500    -2.53456010    -2.59699256
O      1.39815089    -3.95677675    -2.56026545
H      1.12375230     1.90631682     0.08677515
H     -0.40321993     2.06917670    -0.78282160
H     -0.40769015     1.96078222     0.98265858
H      0.39575187    -0.39953471     0.88439676
H     -1.08101942    -0.23118406    -0.04856373
H      0.25923400    -0.06330727    -2.15049729
H      2.48915088    -0.44058407    -0.48649910
H      1.09804694    -2.48228776    -0.48622128
H     -0.85846331    -3.62384037    -1.63379456
H     -1.36290068    -2.42076974    -0.43931334
H     -1.43417925    -2.03705697    -2.16661584
H      0.84867803    -2.17571962    -3.50669476
H      2.37007930    -2.10729263    -2.59445661
H      1.87699370    -4.26188483    -3.33579574
      22
Molecule       8952 -1987.30366307   CCC(O)C(C)OC
C      0.03087443     1.62311432     0.01754575
C     -0.12510624     0.10620615    -0.10477919
C      0.77692583    -0.49849056    -1.18975974
O      2.14766389    -0.18518385    -0.97153886
C      0.60795746    -2.02477322    -1.30992143
C      1.29680546    -2.58093068    -2.55628277
O      1.17290074    -2.55008825    -0.10791080
C      0.82412792    -3.87938197     0.19962559
H      1.07354082     1.88492615     0.21426341
H     -0.26899338     2.12816468    -0.90795057
H     -0.58594991     2.02111576     0.82903006
H      0.11027932    -0.38002261     0.84928471
H     -1.16829433    -0.14806008    -0.33556838
H      0.52227852    -0.04790477    -2.15783573
H      2.43392981    -0.76742990    -0.25597937
H     -0.46752806    -2.26518925    -1.33737276
H      1.24757742    -3.67253045    -2.59607621
H      0.81075732    -2.19535420    -3.45831201
H      2.34453264    -2.27068256    -2.56851518
H      1.22264795    -4.60046483    -0.52771355
H      1.25117459    -4.10569113     1.18001927
H     -0.26793604    -4.00789384     0.25132275
      22
Molecule       8953 -1992.04198707   CCC(O)C(O)CC
C      0.02517978     1.58142556    -0.00213698
C      0.00045242     0.05150074     0.01633482
C     -1.41678177    -0.52800836    -0.00450601
O     -2.13331868    -0.12835503    -1.17250978
C     -1.42955925    -2.06462850     0.14861503
O     -0.71411127    -2.46441630     1.31725388
C     -2.84677424    -2.64409681     0.12641140
C     -2.87158344    -4.17402481     0.14446024
H      1.05034784     1.96056670    -0.05075330
H     -0.52685418     1.96968061    -0.86258392
H     -0.43977579     1.99330753     0.90063163
H      0.54559703    -0.34352422    -0.85502935
H      0.51955300    -0.33810555     0.89687924
H     -1.99338833    -0.09938511     0.82924269
H     -1.60255342    -0.38025335    -1.93709609
H     -0.85226451    -2.49317019    -0.68469736
H     -1.24558290    -2.21262819     2.08138737
H     -3.39267269    -2.24925761     0.99738731
H     -3.36506522    -2.25424702    -0.75451388
H     -2.32033385    -4.56251639     1.00530120
H     -3.89680965    -4.55313798     0.19206284
H     -2.40583610    -4.58569201    -0.75799776
      20
Molecule       8954 -1805.01780991   CCC(O)C(O)CO
C     -0.03534732     1.56858007     0.06788023
C     -0.01137694     0.04047677    -0.01110164
C      0.74756136    -0.48367011    -1.23209581
O      2.11203496    -0.06292329    -1.23971749
C      0.66189042    -2.01010637    -1.35718353
O     -0.70534227    -2.37218678    -1.43445853
C      1.40356968    -2.53141694    -2.58502403
O      1.14158245    -3.93440251    -2.63434122
H      0.97918857     1.97676551     0.05626356
H     -0.57333371     1.99690948    -0.78500243
H     -0.53292740     1.90950521     0.98067408
H      0.45830985    -0.37666067     0.89317103
H     -1.02738507    -0.36410147    -0.04109374
H      0.31281741    -0.04649123    -2.14026659
H      2.50015913    -0.32347179    -0.39639389
H      1.12821225    -2.46376528    -0.46180044
H     -0.71157546    -3.27693836    -1.77274878
H      1.01484175    -2.02711744    -3.48219685
H      2.47581925    -2.31932821    -2.50212497
H      1.40906979    -4.26678453    -3.49523019
      22
Molecule       8955 -1980.75434674   COC(C)C(C)CO
C      0.05683939     1.35178500    -0.06307446
O     -0.01505756    -0.04821121     0.05271847
C     -1.33411071    -0.58819922     0.02108110
C     -1.83170189    -0.69147709    -1.42463908
C     -1.26155124    -1.93689664     0.76176977
C     -0.78901404    -1.74576400     2.20916247
C     -2.59613060    -2.68640103     0.72046415
O     -2.43120774    -3.91950767     1.40805610
H      1.10907145     1.62933916     0.04110402
H     -0.30128695     1.72032373    -1.03611812
H     -0.52147572     1.85620948     0.72720033
H     -2.00577825     0.08371881     0.58494601
H     -1.24748088    -1.43278689    -1.97927827
H     -2.88729661    -0.97444392    -1.46922236
H     -1.73367265     0.26956571    -1.93758867
H     -0.52353859    -2.55360445     0.23087135
H     -1.50452418    -1.13212252     2.77166631
H     -0.70747037    -2.70981959     2.71375781
H      0.17940224    -1.24381037     2.23058955
H     -3.37935156    -2.07048766     1.19642322
H     -2.90443906    -2.86723206    -0.31871500
H     -3.26945659    -4.38928064     1.38347052
      22
Molecule       8956 -1978.95402207   COC(C)C(C)OC
C     -0.01916749     1.40206318    -0.07142875
O     -0.03705186     0.00730506     0.11748795
C     -1.32293596    -0.59246016     0.02574411
C     -1.80010339    -0.70939101    -1.42210492
C     -1.20038803    -1.96539768     0.71007089
C     -0.72322158    -1.84846655     2.15792027
O     -2.48627168    -2.56516301     0.61832348
C     -2.50416037    -3.95991829     0.80726073
H      1.00204901     1.73969584     0.12382172
H     -0.29099875     1.69547089    -1.09565640
H     -0.70071395     1.91531463     0.62521478
H     -2.04881235     0.00530635     0.60360311
H     -2.75408620    -1.23827308    -1.45680224
H     -1.93532244     0.27490115    -1.87913898
H     -1.06625237    -1.26500100    -2.01552561
H     -0.47451036    -2.56316390     0.13221284
H     -1.45707502    -1.29286065     2.75134180
H     -0.58799729    -2.83275844     2.61495328
H      0.23075874    -1.31957992     2.19261772
H     -3.52537177    -4.29755432     0.61198934
H     -1.82259613    -4.47318000     0.11064209
H     -2.23235501    -4.25331051     1.83149963
      20
Molecule       8957 -1800.28450598   COC(C)C(O)CO
C      0.15090999     1.30840359     0.27280534
O     -0.02824198    -0.06612607     0.01509770
C      0.60381970    -0.56348813    -1.16461090
C      2.11722817    -0.69907866    -0.99376113
C     -0.07076578    -1.91774012    -1.42731585
O     -0.03091587    -2.72789963    -0.25201169
C     -1.52377575    -1.78744991    -1.89807117
O     -2.12719158    -3.06010545    -1.99557763
H      1.19481106     1.56137266     0.50335327
H     -0.17581635     1.92245019    -0.57981138
H     -0.46551441     1.55476067     1.14077315
H      0.38168977     0.11363226    -2.00612240
H      2.57096182    -1.04670370    -1.92716108
H      2.58374272     0.25508298    -0.73461159
H      2.33947257    -1.42681402    -0.20898557
H      0.49618246    -2.46690268    -2.18733673
H     -0.26839098    -2.13573430     0.47496306
H     -2.06814580    -1.12897653    -1.20191382
H     -1.56034460    -1.32801719    -2.89290663
H     -1.82927394    -3.53667040    -1.20918048
      18
Molecule       8958 -1618.61674965   OCC(O)C(O)CO
O      0.10907354     1.33599975    -0.39365210
C      0.07398248    -0.04824597    -0.04060486
C     -1.37503197    -0.53829179     0.00064887
O     -2.03785368    -0.16825462    -1.19503538
C     -1.47156517    -2.05428376     0.14218645
O     -0.80844989    -2.42437432     1.33769524
C     -2.92056096    -2.54431580     0.18375508
O     -2.95560664    -3.92831193     0.53777096
H     -0.17014084     1.84414811     0.37553596
H      0.61422945    -0.56862090    -0.83846135
H      0.57962458    -0.24660546     0.91026604
H     -1.87194293    -0.08358956     0.87817030
H     -1.66912219     0.69336757    -1.43326458
H     -0.97484397    -2.50900236    -0.73543318
H     -1.17699064    -3.28608177     1.57590815
H     -3.46077718    -2.02343702     0.98130276
H     -3.42623076    -2.34655484    -0.76722537
H     -2.67633360    -4.43697777    -0.23105069
      10
Molecule       8959 -1216.43024322   O=C(C#C)C#CC#C
O      0.02188681    -0.08482350     0.00356153
C     -0.00870633     1.13034806     0.00676580
C      1.18752632     1.94641412     0.00064145
C      2.18388835     2.62149765    -0.00447286
C     -1.24353594     1.87852911     0.01702334
C     -2.29250020     2.48800962     0.02568382
C     -3.46436952     3.17094713     0.03538111
C     -4.50759769     3.77948468     0.04397466
H      3.06843629     3.21133549    -0.00903287
H     -5.42570557     4.31412436     0.05156290
       9
Molecule       8960 -1125.95341794   O=C(C#C)C#CC#N
O      0.00314631    -0.08233898     0.00338743
C     -0.00283383     1.13033428     0.00678042
C      1.19087338     1.94101296     0.00052050
C      2.18432913     2.62023028    -0.00467084
C     -1.24415140     1.88661154     0.01725530
C     -2.29271141     2.48966010     0.02602280
C     -3.47207895     3.17560220     0.03591472
N     -4.47355095     3.76385475     0.04430783
H      3.06742743     3.21323880    -0.00927246
       9
Molecule       8961 -1127.83782888   O=C(C#N)C#CC#C
O      0.05567333    -0.08028933     0.00294083
C     -0.02284948     1.12711138     0.00674381
C      1.18662565     1.96903677     0.00090022
N      2.13972534     2.62366541    -0.00373204
C     -1.24975100     1.86683850     0.01708705
C     -2.29681591     2.48022068     0.02586335
C     -3.46361548     3.16875818     0.03565598
C     -4.50404471     3.78186980     0.04438046
H     -5.41869173     4.32355573     0.05206132
       8
Molecule       8962 -1035.10322453   O=C(C#N)C#CC#N
O      0.03321452    -0.07499304     0.00304762
C     -0.01656022     1.13069392     0.00675041
C      1.19513395     1.96089497     0.00079570
N      2.15004895     2.61263809    -0.00390336
C     -1.24917971     1.88127783     0.01720966
C     -2.29504150     2.48822580     0.02600253
C     -3.47358796     3.17581136     0.03591685
N     -4.47594760     3.76196137     0.04432951
      13
Molecule       8963 -1349.54947447   N=C(NCC#C)C#N
N     -0.04397419     1.36212808     0.13526940
C     -0.02375613     0.08534577     0.02993460
N     -1.16518154    -0.65355581    -0.02349075
C     -2.46483013    -0.00931318     0.12550207
C     -3.53745730    -0.98979765     0.03861591
C     -4.41151436    -1.81037780    -0.02773323
C      1.19786584    -0.70090532    -0.05784445
N      2.19096629    -1.28974611    -0.11899358
H      0.89573464     1.74909680     0.13247060
H     -1.11650389    -1.65669230     0.02306074
H     -2.51035277     0.52992432     1.08210755
H     -2.57282230     0.75629816    -0.65282477
H     -5.19510243    -2.52515521    -0.08764651
      12
Molecule       8964 -1264.75725747   N=C(NCC#N)C#N
N     -0.07015129     1.35562314    -0.12323908
C     -0.02469908     0.08204281    -0.02158147
N     -1.16053542    -0.67541103     0.06091604
C     -2.44809188    -0.00917881     0.15320367
C     -3.53607918    -0.97097413    -0.01727710
N     -4.39380578    -1.73462437    -0.13568362
C      1.20536380    -0.69268225    -0.00680292
N      2.20569182    -1.27165173     0.01286233
H      0.85740344     1.75767590    -0.22746985
H     -1.08911297    -1.63322276     0.36293338
H     -2.57311805     0.51547767     1.11106244
H     -2.50138562     0.75820550    -0.62593024
      14
Molecule       8965 -1493.14874136   O=C(CCC#C)C#C
O     -0.07368351    -0.10233568     0.00141252
C     -0.04017486     1.10931361     0.00535100
C      1.25319733     1.90441456    -0.00221321
C      2.49763552     1.00241661    -0.01622718
C      3.73369640     1.77370767    -0.02301500
C      4.73903372     2.43224186    -0.02884084
C     -1.25566958     1.90682814     0.01801488
C     -2.24825677     2.58755617     0.02846769
H      1.24242927     2.57411954    -0.87111347
H      1.25691363     2.56684497     0.87232434
H      2.47095371     0.33644261     0.85334933
H      2.45668448     0.34383454    -0.89088053
H      5.63699173     2.99876270    -0.03440097
H     -3.13587640     3.17280453     0.03822224
      13
Molecule       8966 -1405.57916745   O=C(CCC#C)C#N
O     -0.10954303    -0.08796699     0.00188577
C     -0.02722320     1.11395194     0.00583377
C      1.26239125     1.89862979    -0.00185520
C      2.50333816     0.99140838    -0.01636747
C      3.73813389     1.76413903    -0.02344996
C      4.74123552     2.42527039    -0.02925699
C     -1.25291656     1.94466568     0.01922693
N     -2.20040025     2.60724032     0.02968037
H      1.24964701     2.57004821    -0.87026623
H      1.26453260     2.56239596     0.87252618
H      2.47596306     0.32683602     0.85435235
H      2.46114516     0.33448746    -0.89229660
H      5.63801586     2.99405200    -0.03471470
      13
Molecule       8967 -1410.97072880   O=C(CCC#N)C#C
O     -0.04778655    -0.09640176     0.00141896
C     -0.03589427     1.11527333     0.00532433
C      1.25183676     1.92395840    -0.00219524
C      2.48920921     1.01315486    -0.01586627
C      3.73044532     1.78199249    -0.02273969
N      4.70414937     2.40398477    -0.02830052
C     -1.25590252     1.89987385     0.01780090
C     -2.25321253     2.57341184     0.02826929
H      1.24075915     2.59086854    -0.87248490
H      1.25509165     2.58400093     0.87339923
H      2.47780332     0.35185217     0.85584877
H      2.46373556     0.35893171    -0.89261688
H     -3.14503145     3.15270429     0.03888860
      12
Molecule       8968 -1322.18692407   O=C(CCC#N)C#N
O     -0.08282729    -0.08352585     0.00191138
C     -0.02297315     1.11945059     0.00597478
C      1.26069672     1.91820084    -0.00164919
C      2.49478114     1.00260854    -0.01639118
C      3.73565215     1.77207998    -0.02346697
N      4.70843449     2.39487970    -0.02870112
C     -1.25503994     1.93410385     0.01936808
N     -2.20928964     2.58671776     0.02963405
H      1.24708182     2.58731990    -0.87119952
H      1.26215407     2.57936971     0.87409476
H      2.48334559     0.34228747     0.85632222
H      2.46849460     0.35040862    -0.89485934
      13
Molecule       8969 -1383.43184825   O=C(NCC#C)C#C
O      0.08511472     0.13722801    -0.88340636
C      0.03812885     1.18847468    -0.27088183
N      1.10920399     1.75117514     0.36213448
C      2.43812248     1.15943089     0.28554484
C      3.45919628     2.14280904    -0.06000091
C      4.29626866     2.96457958    -0.31840319
C     -1.18510410     1.96832980    -0.13752534
C     -2.21047163     2.58861399    -0.04387536
H      0.99895387     2.64679997     0.80976806
H      2.69871788     0.67404556     1.23632153
H      2.37745610     0.36843851    -0.46867376
H      5.04144116     3.68085445    -0.56232029
H     -3.12366269     3.12719250     0.03028946
      12
Molecule       8970 -1314.72897403   O=C(OCC#C)C#C
O      0.00028088    -0.08429776     0.00319483
C      0.00091956     1.12159621     0.00531388
O      1.10869515     1.88616181    -0.00273554
C      2.34681118     1.13860873    -0.01469954
C      3.45532667     2.07555061    -0.01927658
C      4.39551050     2.82151998    -0.02335263
C     -1.18865781     1.94244161     0.01753197
C     -2.20923286     2.57573801     0.02785102
H      2.37819565     0.48493143     0.86355665
H      2.36525109     0.49179511    -0.89841462
H      5.22490606     3.48496180    -0.02687919
H     -3.11172939     3.13713559     0.03696243
      11
Molecule       8971 -1226.41140884   O=C(OCC#C)C#N
O     -0.02690398    -0.10778046     0.00370412
C      0.00800971     1.09213544     0.00551092
O      1.09767176     1.85967316    -0.00289542
C      2.35342423     1.12444280    -0.01529058
C      3.44492979     2.07725210    -0.01926265
C      4.37200162     2.83895834    -0.02284470
C     -1.19564230     1.93161722     0.01804467
N     -2.17580313     2.54177746     0.02808860
H      2.38491243     0.47401802     0.86467418
H      2.37188065     0.48175255    -0.90131526
H      5.19074554     3.51620336    -0.02598991
      11
Molecule       8972 -1229.73093393   O=C(OCC#N)C#C
O      0.01127790    -0.08345152     0.00432943
C      0.00624479     1.12043575     0.00575336
O      1.12714070     1.88088947    -0.00398555
C      2.34112703     1.11840003    -0.01589502
C      3.46135751     2.05597228    -0.01941123
N      4.37382737     2.76262977    -0.02253114
C     -1.17223749     1.94999744     0.01748006
C     -2.18541404     2.59477750     0.02751811
H      2.39190468     0.46907222     0.86393574
H      2.37970790     0.47733970    -0.90242556
H     -3.08131960     3.16737741     0.03644738
      10
Molecule       8973 -1139.79627683   O=C(OCC#N)C#N
O     -0.01722901    -0.09795811     0.00353401
C      0.01326135     1.10010676     0.00558264
O      1.11595024     1.86229773    -0.00277160
C      2.34644979     1.11237351    -0.01510959
C      3.45157503     2.06502852    -0.01939611
N      4.35417564     2.78385655    -0.02314624
C     -1.18003066     1.94758528     0.01802816
N     -2.15510256     2.56561897     0.02802086
H      2.39873362     0.46702353     0.86696765
H      2.38549572     0.47457535    -0.90336462
      10
Molecule       8974 -1181.92161499   O=CC#CC(=O)C#C
O     -0.46614435     0.48918463     0.84751864
C      0.00044431     1.14873387    -0.04931762
C      1.22828096     1.90295971     0.06264502
C      2.25322595     2.54260290     0.12914077
C      3.46592454     3.33162489     0.22463744
O      3.44575117     4.51029269     0.51129010
C      4.67998442     2.59675085    -0.05020193
C      5.69017256     1.98398594    -0.27861885
H     -0.48504034     1.22572362    -1.04207636
H      6.58783814     1.44959702    -0.47812762
       9
Molecule       8975 -1092.02147092   O=CC#CC(=O)C#N
O     -0.40336431     0.43538236     0.85617443
C     -0.00391483     1.14900415    -0.02914022
C      1.22804270     1.90940721     0.06071930
C      2.25220593     2.55020144     0.11943421
C      3.46255035     3.32575581     0.20190386
O      3.51433518     4.45994471     0.61191073
C      4.66308493     2.61612132    -0.26724284
N      5.60806198     2.06319753    -0.63856499
H     -0.54705853     1.28079422    -0.98431846
      10
Molecule       8976 -1155.01777402   O=CC#CC(=O)C=O
O     -0.26459037     0.21836976     0.22231987
C      0.22549100     1.03853206    -0.51423904
C      1.36687186     1.85292072    -0.15705977
C      2.32270214     2.54172539     0.11816875
C      3.45259222     3.36995470     0.46471368
O      3.35893705     4.44329424     1.01663963
C      4.83939564     2.82676186     0.08909596
O      5.01073801     1.78868913    -0.48614286
H     -0.16450148     1.23274359    -1.53236475
H      5.65269941     3.51019566     0.40749489
      10
Molecule       8977 -1189.92298823   O=CC(=O)C#CC#C
O     -0.89617681     1.50401179     0.15714786
C      0.16118716     1.04882409    -0.17930354
C      1.42826173     1.88899408    -0.40111541
O      2.44960477     1.32903467    -0.74257528
C      1.31132690     3.30372599    -0.18410309
C      1.22318109     4.50033088    -0.00305266
C      1.12018511     5.83666038     0.20041152
C      1.03070405     7.02746120     0.38108136
H      0.34560139    -0.02903759    -0.36900477
H      0.94824959     8.07489040     0.54097953
       9
Molecule       8978 -1095.30648299   O=CC(=O)C#CC#N
O     -0.10977946     0.02446029     0.00085092
C     -0.02383689     1.21722656     0.00660089
C      1.35767373     1.92137075    -0.00074316
O      2.39149755     1.30209346    -0.01243288
C      1.30164491     3.37195294     0.00752598
C      1.24232025     4.58098435     0.01451764
C      1.17245814     5.94378997     0.02241803
N      1.10799204     7.10333003     0.02918079
H     -0.90218164     1.89619298     0.01736108
      14
Molecule       8979 -1409.62346597   N=C(NCC#C)C=O
N     -0.04228129     1.39053343    -0.08400400
C     -0.02460722     0.11235668    -0.05164122
N     -1.16452860    -0.63911038    -0.06070219
C     -2.46566186     0.00881781     0.04056097
C     -3.54062448    -0.97366107     0.02981376
C     -4.41525585    -1.79676718     0.03235921
C      1.25157307    -0.70203246    -0.03611193
O      2.34115064    -0.19498360    -0.04098896
H      0.92270638     1.72469757    -0.11372085
H     -1.11474305    -1.61209733     0.19324778
H     -2.51690414     0.62597697     0.94981974
H     -2.56933398     0.71029673    -0.79618932
H     -5.20036781    -2.51217654     0.03014517
H      1.12448699    -1.80838683    -0.02011809
      13
Molecule       8980 -1325.56920011   N=C(NCC#N)C=O
N     -0.07224359     1.37460555    -0.12653733
C     -0.02615258     0.10292168    -0.03267429
N     -1.15871850    -0.66793222     0.02888497
C     -2.44949436    -0.01308387     0.13848956
C     -3.53545233    -0.97765802    -0.03271859
N     -4.38793635    -1.74764718    -0.14996960
C      1.26508460    -0.68985197    -0.02499834
O      2.34057720    -0.15913699    -0.09125667
H      0.88126324     1.72985776    -0.21721125
H     -1.08469320    -1.60910703     0.38168631
H     -2.57276278     0.50551816     1.10056738
H     -2.50932447     0.76183816    -0.63291700
H      1.16134829    -1.79562685     0.04449297
      14
Molecule       8981 -1466.58752055   O=CC(=O)CCC#C
O     -0.90092005     1.45468359     0.18371362
C      0.15464756     0.99181034    -0.15764567
C      1.44015946     1.82176566    -0.29593016
O      2.44829977     1.25297610    -0.64711287
C      1.34476292     3.29379003     0.01959688
C      2.68578086     4.02359979    -0.15215206
C      2.58305980     5.44384588     0.15581080
C      2.47213966     6.61187632     0.41542487
H      0.30743952    -0.07943641    -0.40690165
H      0.56600670     3.73275041    -0.61627671
H      0.95771889     3.40306121     1.04025264
H      3.43957130     3.55170874     0.48842488
H      3.04499070     3.88468381    -1.17826401
H      2.39024329     7.64609735     0.64140533
      13
Molecule       8982 -1384.02735473   O=CC(=O)CCC#N
O     -0.89102652     1.43716064     0.19348367
C      0.15793161     0.98687218    -0.18214763
C      1.43546312     1.82926667    -0.30778061
O      2.44714518     1.29270315    -0.69461464
C      1.33078425     3.28936948     0.06745389
C      2.67293318     4.01602918    -0.10264201
C      2.58137025     5.42767258     0.25912168
N      2.49528008     6.54282303     0.54848230
H      0.30884775    -0.07304799    -0.47364639
H      0.54316135     3.74958020    -0.54087189
H      0.96261135     3.35848606     1.09793006
H      3.44099647     3.53623585     0.51220158
H      3.01774299     3.93184124    -1.13810621
      13
Molecule       8983 -1360.31879198   O=CC(=O)NCC#C
O     -0.67780511     1.35182897     0.52780300
C      0.26382942     1.01917997    -0.14414199
C      1.53864940     1.85684084    -0.28738103
O      2.46057204     1.46500728    -0.98034793
N      1.49318863     3.00796038     0.41782000
C      2.56926863     3.98769900     0.38708417
C      2.07992877     5.33823757     0.13165803
C      1.66568602     6.45001268    -0.05440515
H      0.30351748     0.07708929    -0.72487615
H      0.64120660     3.20346795     0.92444339
H      3.12846093     3.96968147     1.33234161
H      3.25948957     3.66139830    -0.39794065
H      1.30816615     7.43439962    -0.23169647
      12
Molecule       8984 -1287.26853216   O=CC(=O)OCC#C
O     -0.63986332     1.23318116     0.84585992
C      0.04122192     1.29259906    -0.13730084
C      1.26588275     2.20308360    -0.29735544
O      1.91399363     2.20420358    -1.31230973
O      1.49568622     2.93676946     0.79497269
C      2.63072469     3.83451059     0.72368361
C      2.28046530     5.10626683     0.11115013
C      2.00110520     6.16466376    -0.38182194
H     -0.13212074     0.69198453    -1.05227826
H      2.93738325     3.97130672     1.76312013
H      3.43524633     3.34604157     0.16693877
H      1.75582384     7.09828609    -0.82542785
      11
Molecule       8985 -1201.16733041   O=CC(=O)OCC#N
O     -0.14496499     0.10123131     0.00163104
C      0.00463920     1.28810905     0.00634890
C      1.40840710     1.91578328    -0.00183348
O      2.44550037     1.31748932    -0.01311879
O      1.28705253     3.26238771     0.00537369
C      2.53672998     3.96819742    -0.00135707
C      2.25015138     5.39964919     0.00927845
N      2.05849356     6.53770741     0.01742397
H     -0.82799019     2.01749836     0.01649729
H      3.12996719     3.68954135     0.87552257
H      3.11470808     3.69968099    -0.89149934
      13
Molecule       8986 -1325.00130404   N=C(NCC=O)C#N
N     -0.62932032     0.89503833    -0.76165438
C     -0.18891261    -0.09336577    -0.07895542
N     -0.99888042    -0.79610748     0.76718445
C     -2.35306899    -0.34636787     1.01017561
C     -3.26261618    -0.52768144    -0.20801204
O     -4.35512299    -0.03821734    -0.28080434
C      1.18175889    -0.57733550    -0.13622123
N      2.28031359    -0.93118956    -0.20368166
H      0.08916303     1.29271927    -1.35993955
H     -0.57839656    -1.47183647     1.38093264
H     -2.76983677    -0.94069112     1.82945629
H     -2.38574237     0.70921950     1.30288772
H     -2.84262394    -1.18218900    -1.00273961
      13
Molecule       8987 -1339.66306278   N=COCC(=O)C#C
N     -0.06767625     1.13559437    -0.11188509
C     -0.25298802    -0.09230941     0.09277923
O     -0.58749557    -0.89604832    -0.94759947
C     -0.80857512    -2.25116504    -0.65728527
C     -2.11240498    -2.49994639     0.10710638
O     -2.76174969    -1.60802101     0.59911981
C     -2.47725039    -3.89997217     0.21379734
C     -2.74764594    -5.07106374     0.27867872
H      0.18980168     1.59918561     0.75668575
H     -0.15577457    -0.62548842     1.04653181
H     -0.84532139    -2.78065969    -1.61386908
H      0.01446873    -2.69620258    -0.07542630
H     -3.00501794    -6.10062236     0.34870805
      12
Molecule       8988 -1250.82089967   N=COCC(=O)C#N
N      0.06409135     1.09302509    -0.20676186
C     -0.19616359    -0.09985807     0.08874586
O     -0.46522306    -0.98607596    -0.90888222
C     -0.78938785    -2.29155968    -0.52661149
C     -2.19729934    -2.40718808     0.04942510
O     -2.89927089    -1.47520627     0.33258004
C     -2.63393382    -3.80244843     0.26653173
N     -2.94117803    -4.90516377     0.42934109
H      0.25925841     1.63206632     0.63397688
H     -0.21927355    -0.54793037     1.09034958
H     -0.71826024    -2.92176395    -1.41945180
H     -0.08817862    -2.70959083     0.21439373
      14
Molecule       8989 -1467.51937211   O=CCCC(=O)C#C
O     -0.19250449    -0.05880221    -0.21340991
C     -0.01035907     1.12753575    -0.13431365
C      1.33999119     1.80471234    -0.16512656
C      1.40317956     2.89146848    -1.24320956
C      2.58840633     3.83107197    -1.06543628
O      3.30730441     3.81311283    -0.09126906
C      2.79205563     4.77407802    -2.15116917
C      2.94153904     5.54507040    -3.06328658
H     -0.86939346     1.83281521    -0.02402514
H      1.50840489     2.27751038     0.81146244
H      2.11769924     1.05069126    -0.30594564
H      1.44529065     2.46233451    -2.25130180
H      0.49698153     3.51560917    -1.23230390
H      3.09025148     6.23386093    -3.85959064
      13
Molecule       8990 -1379.50301146   O=CCCC(=O)C#N
O     -0.16914996    -0.07131234    -0.17965933
C     -0.01887051     1.12036261    -0.14284394
C      1.32297931     1.82203375    -0.13927624
C      1.41195408     2.87172473    -1.25131573
C      2.60311525     3.79202159    -1.09485131
O      3.36295328     3.79100519    -0.16139979
C      2.78451924     4.75149268    -2.20615540
N      2.90958241     5.49517986    -3.08258708
H     -0.89522178     1.81024548    -0.10028556
H      1.44001052     2.32560855     0.82930939
H      2.11749722     1.07758914    -0.22461905
H      1.46417950     2.41072661    -2.24608333
H      0.51523356     3.50929395    -1.27829374
      13
Molecule       8991 -1359.57770329   O=CCNC(=O)C#C
O     -0.37940462     0.33842502     0.40136069
C      0.13395947     1.37921825     0.09094239
C      1.50627991     1.48796178    -0.56201226
N      1.58480683     2.58125049    -1.50534347
C      2.34510063     3.69519324    -1.26395345
O      2.98859798     3.86604969    -0.24604451
C      2.31084718     4.66366677    -2.34989140
C      2.30080764     5.48037542    -3.23181960
H     -0.36030901     2.36173506     0.26643948
H      2.23869498     1.70494677     0.22541310
H      1.76319014     0.52897140    -1.02224671
H      1.10461678     2.51466342    -2.38857106
H      2.30164230     6.21152845    -4.00349713
      12
Molecule       8992 -1290.76187737   O=CCOC(=O)C#C
O     -0.17723524     0.86148708     0.88737873
C      0.23815401     1.48573711    -0.04894280
C      1.71729934     1.52333119    -0.41704898
O      1.99190434     2.44670109    -1.47648480
C      1.87824970     3.74778261    -1.13149229
O      1.54452246     4.13129471    -0.03823929
C      2.21051080     4.60810764    -2.24141276
C      2.47499158     5.37010915    -3.13142530
H     -0.42604261     2.05357708    -0.73678018
H      2.30344744     1.75858341     0.47500994
H      2.01690149     0.54517568    -0.80252593
H      2.70942922     6.04483828    -3.91891900
      11
Molecule       8993 -1201.58399669   O=CCOC(=O)C#N
O     -0.23724819     0.21904389     0.47488969
C      0.05379074     1.12040210    -0.26134077
C      1.35769793     1.88850646    -0.12176002
O      1.38019997     2.88836344    -1.15581561
C      2.46603584     3.66610266    -1.18503693
O      3.40578517     3.60873123    -0.44293461
C      2.35822926     4.63454909    -2.28065427
N      2.32322708     5.41746368    -3.12853955
H     -0.59881593     1.46051937    -1.09301570
H      1.42102537     2.35952094     0.86444024
H      2.21299666     1.21328903    -0.22669246
      13
Molecule       8994 -1363.76068141   O=CNCC(=O)C#C
O     -0.08227304    -0.06018118    -0.00106714
C     -0.01647458     1.15135698     0.00684826
N      1.14311519     1.85458778     0.00384185
C      2.42749104     1.20819826    -0.01181351
C      3.52731593     2.25493085    -0.01939655
O      3.28827716     3.44454284    -0.01269616
C      4.87627633     1.73267316    -0.03525739
C      5.99012486     1.27772579    -0.04861871
H     -0.90455908     1.81258274     0.01778343
H      1.15199652     2.86468894     0.00827049
H      2.56704880     0.55188449     0.85876771
H      2.54851636     0.55822950    -0.88986772
H      6.98009710     0.88941980    -0.06112900
      12
Molecule       8995 -1274.59472341   O=CNCC(=O)C#N
O     -0.05509594    -0.06804314     0.02442714
C     -0.01775321     1.14294447     0.01648524
N      1.13361132     1.86659540    -0.01154761
C      2.41760132     1.22292711    -0.02546926
C      3.51442984     2.25894353    -0.01655738
O      3.32270271     3.44956195    -0.00207266
C      4.88108396     1.71054661    -0.02839187
N      5.95047880     1.27163808    -0.03759201
H     -0.91653702     1.78782704     0.03059022
H      1.12391113     2.87593277    -0.00816339
H      2.55436627     0.55562000     0.83858664
H      2.55027936     0.57894506    -0.90801007
      12
Molecule       8996 -1289.76350981   O=COCC(=O)C#C
O      0.26582315     0.10245334    -0.11369329
C      0.37896919     1.28064306    -0.24182100
O      0.57523805     2.10474669     0.81857999
C      0.76334214     3.47487302     0.54050319
C      2.13256727     3.75765788    -0.08471221
O      2.83230156     2.87780942    -0.52696972
C      2.48915539     5.16057687    -0.12996806
C      2.74969757     6.33549225    -0.14742517
H      0.30748771     1.82299447    -1.20238459
H     -0.00878763     3.87185716    -0.13584472
H      0.66910333     4.00971432     1.48890932
H      2.99992198     7.36902884    -0.17416491
      11
Molecule       8997 -1200.26810934   O=COCC(=O)C#N
O      0.18654296     0.10460644    -0.09271644
C      0.32000934     1.27796393    -0.22459820
O      0.63754297     2.08893986     0.82253481
C      0.83187083     3.45329210     0.54291354
C      2.17470437     3.71116149    -0.13297782
O      2.87544940     2.85086804    -0.59185951
C      2.53823852     5.13873261    -0.21080797
N      2.78792099     6.26663311    -0.25895181
H      0.18185691     1.83259286    -1.17132846
H      0.04286279     3.87167395    -0.10148750
H      0.78891910     3.99245976     1.49386037
      14
Molecule       8998 -1385.01505464   N=C(NCC=O)C=O
N     -0.58104836     0.89947946    -0.70887933
C     -0.16938126    -0.08109477    -0.00127513
N     -1.01326463    -0.79858377     0.80342744
C     -2.37311988    -0.34634742     1.00431849
C     -3.22971258    -0.50204219    -0.25421428
O     -4.31960383    -0.01240949    -0.36397555
C      1.26459924    -0.56628016    -0.00053820
O      2.12202418    -0.04350906    -0.65996080
H      0.20139564     1.26423626    -1.25449688
H     -0.60747045    -1.42010824     1.48248379
H     -2.83101232    -0.95119755     1.79384552
H     -2.41565492     0.70611644     1.31017362
H     -2.77628959    -1.14105723    -1.04277755
H      1.48392548    -1.44258987     0.65129930
      13
Molecule       8999 -1307.08967376   N=COCC(=O)C=O
N      0.06172069     1.07991687     0.22569736
C     -0.23940201    -0.09780529    -0.09665816
O     -0.30719547    -1.05167860     0.86854637
C     -0.68427733    -2.33976770     0.46211337
C     -2.15157714    -2.45037467     0.05941097
O     -2.86830077    -1.50233751    -0.11438407
C     -2.66934611    -3.89658593    -0.14491180
O     -3.79135158    -4.12665341    -0.49689628
H      0.08823811     1.67430259    -0.59984414
H     -0.44501375    -0.47705793    -1.10513979
H     -0.07006829    -2.71249880    -0.37635087
H     -0.48670325    -3.00696049     1.30902924
H     -1.93275289    -4.70671342     0.05656013
      14
Molecule       9000 -1440.92803085   O=CCCC(=O)C=O
O     -0.56893778     0.34109600    -0.09637453
C     -0.06647145     1.42033513     0.07342474
C      1.37287077     1.76587075    -0.23488647
C      1.47962890     3.00238511    -1.13209164
C      2.88347431     3.56034940    -1.20321558
O      3.80787578     3.19702343    -0.51523851
C      3.13325519     4.68273221    -2.22223987
O      2.28513167     5.10382534    -2.96271066
H     -0.65841071     2.26927642     0.49269044
H      1.88261659     1.97724960     0.71484911
H      1.86054689     0.89763030    -0.68430898
H      1.13238156     2.80633926    -2.15314732
H      0.83078977     3.81557013    -0.77288637
H      4.17707428     5.05944389    -2.20047512
      13
Molecule       9001 -1336.29396444   O=CCNC(=O)C=O
O     -0.33722207     0.25573249     0.02119700
C      0.14002950     1.33629394    -0.19343452
C      1.61694322     1.56310004    -0.50132539
N      1.83480225     2.68080768    -1.39005479
C      2.39816564     3.84418096    -0.98360244
O      2.77614929     4.10897951     0.14225605
C      2.53860016     4.86546095    -2.11661111
O      2.17950194     4.65160407    -3.24550219
H     -0.46650302     2.27007964    -0.17342774
H      2.12285312     1.80682369     0.44155754
H      2.04606063     0.63712691    -0.89564162
H      1.58991410     2.62289205    -2.36893477
H      3.00402404     5.81416856    -1.78709939
      12
Molecule       9002 -1263.17907115   O=CCOC(=O)C=O
O      0.77744482     0.03619308     0.14780110
C      0.90068196     1.04392595    -0.49016909
C      0.70373083     2.42793257     0.11985938
O      1.04841122     3.47503794    -0.79614668
C      2.35807948     3.62548159    -1.01896343
O      3.23541419     2.95438739    -0.53659089
C      2.66265823     4.77864366    -1.98232249
O      1.82884931     5.45863812    -2.50788431
H      1.13661923     1.04473430    -1.57718074
H     -0.35510049     2.57595753     0.34601872
H      1.28943005     2.50271760     1.03961900
H      3.75318074     4.89961022    -2.13386774
      13
Molecule       9003 -1332.26911871   O=CNCC(=O)C=O
O     -0.07109489    -0.06973258     0.00005906
C     -0.02549943     1.14200537     0.00768135
N      1.12759301     1.85987848     0.00282886
C      2.41368657     1.22466290    -0.01266340
C      3.51129547     2.26408778    -0.01940495
O      3.29888590     3.45080733    -0.01184036
C      4.95162279     1.70729385    -0.03538148
O      5.91205270     2.42369816    -0.04144232
H     -0.92212392     1.79047600     0.01821390
H      1.12461795     2.87015416     0.00732011
H      2.55402823     0.56148392     0.85591797
H      2.53631109     0.56864615    -0.88930704
H      5.03255665     0.59789733    -0.04048609
      12
Molecule       9004 -1256.89519133   O=COCC(=O)C=O
O      0.21567585     0.11238899    -0.09789369
C      0.35961654     1.28393681    -0.24617563
O      0.52518412     2.12698566     0.80731241
C      0.76206115     3.48490582     0.51174687
C      2.15617308     3.72655271    -0.06024578
O      2.86058630     2.84258961    -0.46599517
C      2.60452476     5.20776049    -0.11787778
O      3.66457970     5.53257653    -0.57117699
H      0.34383245     1.80742445    -1.21960146
H      0.02206510     3.89148783    -0.19738879
H      0.63594646     4.03801802     1.44820745
H      1.87926856     5.94755036     0.28891710
      14
Molecule       9005 -1497.43400352   CC#CCC(=O)C#C
C      0.10871000     1.49947167    -0.00419651
C      0.03319735     0.04750737     0.05243089
C     -0.03570371    -1.15237584     0.09753942
C     -0.12412257    -2.60028510     0.15059861
C     -1.51123784    -3.16477016    -0.18284040
O     -2.46803900    -2.48743109    -0.46907533
C     -1.58333106    -4.61684636    -0.12517375
C     -1.62341452    -5.81869055    -0.07231397
H      0.84449400     1.83198072    -0.74460195
H     -0.85931362     1.93142071    -0.28022617
H      0.39728833     1.92191758     0.96451531
H      0.58963083    -3.07353060    -0.53903703
H      0.14908407    -2.98496386     1.14376523
H     -1.68072970    -6.87951176    -0.03140002
      13
Molecule       9006 -1410.13112113   CC#CCC(=O)C#N
C      0.09446660     1.50280995    -0.00345634
C      0.03040089     0.05065685     0.05214611
C     -0.02516115    -1.14969369     0.09742661
C     -0.10078687    -2.59703206     0.14974936
C     -1.47610252    -3.16360565    -0.18534525
O     -2.45258238    -2.52900723    -0.47505701
C     -1.53030732    -4.64296428    -0.12577165
N     -1.55939626    -5.79780979    -0.07577322
H      0.82697470     1.83951314    -0.74477432
H     -0.87755885     1.92608181    -0.27793705
H      0.38104613     1.92468513     0.96576192
H      0.61541839    -3.07004015    -0.53899124
H      0.17107956    -2.98602716     1.14263509
      14
Molecule       9007 -1471.38357542   CC#CCC(=O)C=O
C      0.19887317     1.46362990    -0.00488671
C     -0.00541045     0.03069609    -0.15411151
C     -0.17386695    -1.15375066    -0.27746545
C     -0.38835623    -2.58193322    -0.41694771
C     -1.54174413    -3.13101951     0.41310753
O     -2.25511431    -2.49172793     1.14392701
C     -1.79347532    -4.64113203     0.28554888
O     -1.14002345    -5.36804837    -0.41496329
H      1.23098508     1.69049264     0.28379804
H     -0.00914194     1.99473691    -0.94013281
H     -0.46072475     1.87662345     0.76591723
H     -0.57892922    -2.86799114    -1.46133025
H      0.50689380    -3.15955899    -0.14533633
H     -2.64361404    -4.98686515     0.91025540
      18
Molecule       9008 -1803.69564746   CC#CCC(C)C#C
C      0.04879737     1.49609497     0.01547577
C      0.03821515     0.04025077    -0.01982248
C      0.04479308    -1.16391174    -0.04937191
C      0.02825449    -2.62174383    -0.07242964
C     -1.41057663    -3.21863043    -0.02612803
C     -2.24326895    -2.80608972    -1.25365385
C     -1.34146832    -4.67233177     0.10526063
C     -1.26496458    -5.86885781     0.19584488
H      0.87360189     1.87284864     0.63051373
H      0.16412119     1.91997264    -0.98826703
H     -0.88266499     1.89109163     0.43602785
H      0.53000080    -2.99383316    -0.97469309
H      0.59670805    -3.01558933     0.77785898
H     -1.89784379    -2.81435195     0.87059642
H     -1.79623237    -3.20053399    -2.17151633
H     -3.26174810    -3.19509360    -1.17864800
H     -2.28464950    -1.71641101    -1.32683138
H     -1.20935089    -6.92538550     0.28556605
      17
Molecule       9009 -1721.87217775   CC#CCC(C)C#N
C      0.03339947     1.49116122     0.02596545
C      0.03328456     0.03576467    -0.01927126
C      0.05079351    -1.16779975    -0.05623965
C      0.04940241    -2.62463624    -0.08956693
C     -1.38954360    -3.21837434    -0.04192314
C     -2.23546768    -2.81658670    -1.26293677
C     -1.31388072    -4.67745430     0.08253484
N     -1.24279819    -5.82761186     0.17279009
H      0.86843433     1.86806174     0.62649189
H      0.12461465     1.92158319    -0.97720251
H     -0.89202531     1.87489539     0.46908113
H      0.54800925    -2.98727843    -0.99709962
H      0.62345731    -3.02073694     0.75589619
H     -1.87526089    -2.84010506     0.86532769
H     -2.28084775    -1.72724662    -1.32775105
H     -1.79178839    -3.20317093    -2.18508543
H     -3.25121766    -3.21019341    -1.18075393
      16
Molecule       9010 -1597.13145294   CC#CCC(N)C#N
C      0.01880391     1.49388933     0.09398768
C      0.01130370     0.03894377     0.05393597
C      0.00659532    -1.16360306     0.01188449
C     -0.00257955    -2.61897280    -0.01539005
C     -1.43312231    -3.20797708    -0.12757920
N     -2.05497894    -2.82441445    -1.39152156
C     -1.38105561    -4.67399427     0.07629544
N     -1.35507158    -5.82435291     0.19219276
H      0.92058421     1.89842624    -0.37863124
H     -0.84637580     1.90813492    -0.43513080
H     -0.01115890     1.86640854     1.12378469
H      0.59218964    -2.99508337    -0.85828295
H      0.46602966    -3.02169764     0.89024575
H     -2.03608549    -2.78458017     0.68298268
H     -1.56004220    -3.25591581    -2.16738655
H     -3.01071686    -3.16480509    -1.43031890
      16
Molecule       9011 -1614.45636187   CC#CCC(O)C#C
C      0.00943500     1.50185681    -0.00203859
C      0.00664170     0.04687726     0.04298912
C      0.00580347    -1.15631996     0.07521967
C     -0.01455431    -2.61142565     0.12430822
C     -1.43294302    -3.20224278    -0.10669210
O     -1.98138174    -2.81260595    -1.35515526
C     -1.40499658    -4.66073071     0.04688804
C     -1.34546113    -5.85828684     0.13480354
H      0.83000185     1.87953294    -0.62218509
H     -0.92630620     1.88594165    -0.42303194
H      0.12475085     1.93368912     0.99831277
H      0.65916734    -3.03509545    -0.63248454
H      0.35231645    -2.97069854     1.09378275
H     -2.10573664    -2.76997339     0.64215799
H     -1.49393266    -3.27512145    -2.04629441
H     -1.31539776    -6.91635128     0.22387177
      15
Molecule       9012 -1531.10992668   CC#CCC(O)C#N
C      0.00525812     1.49738954    -0.01038481
C      0.00502289     0.04263966     0.03340975
C      0.00892939    -1.16025176     0.06726130
C     -0.00492718    -2.61468662     0.11493714
C     -1.42594014    -3.19580809    -0.10553242
O     -2.00086735    -2.82468315    -1.33679819
C     -1.38995904    -4.66722103     0.04846175
N     -1.33773461    -5.81774475     0.14248403
H      0.84479268     1.87591546    -0.60355884
H     -0.91768786     1.87821735    -0.46093370
H      0.08730470     1.92676943     0.99397687
H      0.66364242    -3.03732044    -0.64740508
H      0.36905317    -2.97742967     1.08057399
H     -2.09271929    -2.78951427     0.66150074
H     -1.44023196    -3.15425534    -2.04902185
      18
Molecule       9013 -1778.21374294   CC#CCC(C)C=O
C      0.04794428     1.49823744    -0.02864573
C      0.03310299     0.04204780    -0.02576813
C      0.03630329    -1.16229041    -0.02175122
C      0.01530284    -2.61973572    -0.00537470
C     -1.42235987    -3.20995781     0.01695587
C     -2.22862258    -2.80028096    -1.22542522
C     -1.32753587    -4.72133927     0.07904480
O     -1.76863687    -5.41287761     0.95913836
H      0.90791418     1.88706409     0.52773928
H      0.10597441     1.89552195    -1.04800856
H     -0.85687828     1.90644878     0.43495207
H      0.54775309    -3.00911279    -0.88472694
H      0.56512313    -2.98531990     0.87134986
H     -1.93202456    -2.87542979     0.92516727
H     -2.24752545    -1.71139316    -1.31620330
H     -1.77846038    -3.20668196    -2.13884069
H     -3.25829623    -3.16375334    -1.16394199
H     -0.79848193    -5.17429037    -0.79563429
      16
Molecule       9014 -1595.03180625   CC#CCC(O)C=O
C      0.21383679     1.03402613     1.05202818
C      0.00070053    -0.13458699     0.20979291
C     -0.16213595    -1.09497911    -0.49865694
C     -0.39380356    -2.26435013    -1.33693488
C     -1.57881113    -3.14345134    -0.85263350
O     -1.84224060    -4.15236696    -1.78333862
C     -1.28943769    -3.74509807     0.50876529
O     -1.33108729    -4.93967376     0.68704501
H      1.07118626     0.89396449     1.71939888
H      0.40561373     1.92776960     0.44827817
H     -0.66247452     1.23927990     1.67661339
H     -0.62801927    -1.96368581    -2.36421915
H      0.50390151    -2.89208293    -1.39605140
H     -2.45329496    -2.48066955    -0.72942419
H     -1.79151268    -4.98473086    -1.28555474
H     -1.03675887    -3.03653113     1.31939126
      17
Molecule       9015 -1669.01768269   CC#CCN(C)C=O
C      0.00166386     1.47185808    -0.19363448
C     -0.00179462     0.01965088    -0.09395612
C     -0.00079720    -1.18060954    -0.00159233
C     -0.00958580    -2.64192653     0.09910465
N     -1.34235810    -3.22555096     0.05919247
C     -2.11623966    -3.09606104    -1.16251370
C     -1.88262533    -3.82446607     1.15948515
O     -2.98952236    -4.31455519     1.22447818
H      0.81943942     1.90505688     0.39242075
H      0.12404176     1.80163014    -1.23092084
H     -0.93575383     1.89513053     0.18293655
H      0.59669692    -3.06934802    -0.71260472
H      0.46404637    -2.95528979     1.03703932
H     -1.60915981    -3.59688431    -1.99631612
H     -3.08516763    -3.56440196    -0.99103772
H     -2.25444001    -2.04102286    -1.42194094
H     -1.17497919    -3.82250005     2.01238121
      13
Molecule       9016 -1348.21727187   NC(=NCC#C)C#N
N      0.30914184     1.04189373     0.85349369
C      0.17853647    -0.14782842     0.17383724
N      1.07167032    -0.83414013    -0.42878098
C      2.44699034    -0.33423256    -0.43208849
C      3.04984685    -0.14296104     0.89112163
C      3.51416663     0.02657331     1.98801913
C     -1.18850486    -0.63785880     0.10104219
N     -2.28625398    -0.99716953     0.06873508
H      1.21818410     1.23426359     1.25302981
H     -0.47402224     1.33649823     1.41594954
H      3.05382540    -1.04905882    -0.99647398
H      2.49408228     0.61917746    -0.98264636
H      3.94860980     0.14918456     2.94989076
      13
Molecule       9017 -1351.15338867   NC(=NCC#N)C#C
N      0.25511346     1.05947414     0.77514410
C      0.16653244    -0.17140168     0.15950855
N      1.11164647    -0.84593361    -0.39196078
C      2.45107134    -0.27838923    -0.41267758
C      3.02706410     0.00376770     0.91489397
N      3.42315928     0.25085169     1.97325981
C     -1.16846136    -0.70733316     0.09762610
C     -2.29649657    -1.12081658     0.07019104
H      1.13788070     1.31805994     1.19263016
H     -0.55275385     1.35188640     1.30209697
H      3.11509659    -0.98162949    -0.92420936
H      2.48041235     0.66295004    -0.98463798
H     -3.28559644    -1.50731590     0.03164253
      12
Molecule       9018 -1264.66501358   NC(=NCC#N)C#N
N      0.25977921     1.05507831     0.86618274
C      0.16675310    -0.12575184     0.17535558
N      1.07384793    -0.81183531    -0.41179280
C      2.45141775    -0.34509321    -0.41344936
C      3.00622404    -0.00453253     0.90807075
N      3.38145714     0.29073768     1.96147074
C     -1.19349711    -0.62785622     0.06099093
N     -2.28594924    -0.99720438    -0.00716055
H      1.15029925     1.30737910     1.27102314
H     -0.54693717     1.34601286     1.39619639
H      3.07619344    -1.12871627    -0.85195481
H      2.55854794     0.54246562    -1.05570312
      13
Molecule       9019 -1323.97407104   NC(=NCC=O)C#N
N     -0.10500765     1.36548079    -0.15893415
C      0.02152985     0.05546726     0.23724727
N      1.08728861    -0.59674851     0.49235884
C      2.35608538     0.07386738     0.32336126
C      3.50490032    -0.86831145     0.67054395
O      4.66220929    -0.58095306     0.52505691
C     -1.24982194    -0.62404965     0.41733053
N     -2.27823972    -1.13551807     0.54229774
H      0.70623660     1.84143430    -0.51781095
H     -0.99503017     1.68264426    -0.50685722
H      2.52110714     0.43080660    -0.70751707
H      2.44765023     0.96082078     0.97317921
H      3.17100974    -1.84748964     1.07611606
      14
Molecule       9020 -1522.19991973   CC(C#C)C#CC#C
C     -0.00981057     1.55097993     0.00051949
C     -0.02000146     0.00105522     0.05553521
C      0.73621395    -0.49511270     1.21094131
C      1.37060833    -0.87700148     2.15619713
C     -1.38824831    -0.52145252     0.05125906
C     -2.52340627    -0.93792206     0.02953414
C     -3.80181727    -1.40418271     0.01045573
C     -4.93587424    -1.81810330    -0.00833820
H      1.02098514     1.91135033    -0.03545083
H     -0.54319055     1.89584604    -0.88843880
H     -0.49638327     1.96404030     0.88643247
H      0.47814221    -0.36621643    -0.85414961
H      1.92505078    -1.22583719     2.99212508
H     -5.93327263    -2.18158067    -0.02247024
      13
Molecule       9021 -1435.06269985   CC(C#C)C#CC#N
C     -0.01652468     1.55400477    -0.00119539
C     -0.01813734     0.00358133     0.05208727
C      0.72754410    -0.49867052     1.21008688
C      1.35150480    -0.88647044     2.15932345
C     -1.38523236    -0.52137207     0.04220255
C     -2.51879904    -0.93620671     0.01978311
C     -3.80083868    -1.40574155    -0.00346451
N     -4.89199962    -1.80344334    -0.02552699
H      1.01399752     1.91399743    -0.03419160
H     -0.54722641     1.89912433    -0.89147050
H     -0.50472665     1.96422868     0.88487509
H      0.47655416    -0.36400249    -0.85900522
H      1.89980540    -1.23909917     2.99813695
      13
Molecule       9022 -1438.83905183   CC(C#N)C#CC#C
C     -0.02546703     1.55707692     0.03043564
C     -0.02175052     0.00813002    -0.03742792
C     -1.39715123    -0.51603749     0.04094395
N     -2.48068491    -0.90750663     0.12076076
C      0.65927787    -0.48812362    -1.23176763
C      1.24780574    -0.87722106    -2.21306527
C      1.90491255    -1.31363152    -3.32189739
C      2.48863770    -1.70144808    -4.30454759
H      1.00367839     1.92143863     0.01828524
H     -0.55814381     1.97394976    -0.82618245
H     -0.51476839     1.88844113     0.94909293
H      0.50910252    -0.37228519     0.84680553
H      2.99995617    -2.04277285    -5.17054755
      12
Molecule       9023 -1350.24914753   CC(C#N)C#CC#N
C     -0.00892015     1.55600684     0.00630653
C     -0.02099573     0.00550964     0.04334068
C      0.74047992    -0.49791202     1.19891402
N      1.35748283    -0.87038191     2.10085709
C     -1.38238381    -0.52750800     0.04815372
C     -2.51488302    -0.94215586     0.02818233
C     -3.79791887    -1.41114910     0.00595161
N     -4.88907216    -1.80739144    -0.01625086
H      1.02210102     1.91371055    -0.02946025
H     -0.54171027     1.90257775    -0.88128707
H     -0.49550838     1.96212348     0.89472247
H      0.48419461    -0.36679207    -0.85883075
      12
Molecule       9024 -1309.51374284   NC(C#C)C#CC#N
N     -0.05940384     1.49484864     0.06178155
C      0.04924743     0.02707122    -0.00337688
C      0.70526881    -0.49455027    -1.21506038
C      1.23133164    -0.87218705    -2.22698053
C      0.73118635    -0.46980205     1.19750530
C      1.29377832    -0.88529731     2.18065132
C      1.93223362    -1.35093191     3.29459478
N      2.47569372    -1.74710005     4.24147406
H      0.87064176     1.89812995    -0.01666398
H     -0.57842725     1.81215807    -0.75280019
H     -0.97807063    -0.36437523     0.02527989
H      1.69851197    -1.21526585    -3.11750032
      12
Molecule       9025 -1313.13447247   NC(C#N)C#CC#C
N     -0.04401111     1.49158397     0.07948078
C     -0.02050966     0.02515188    -0.02540687
C     -1.39102541    -0.49576691     0.15613841
N     -2.46066084    -0.90759722     0.29319077
C      0.56557035    -0.50437702    -1.26444007
C      1.08762297    -0.88316411    -2.28795238
C      1.66654065    -1.31252546    -3.44153538
C      2.18260254    -1.69241213    -4.46441955
H      0.91029616     1.83379643     0.00875535
H     -0.54997920     1.87611586    -0.71396930
H      0.56912543    -0.34691280     0.82409147
H      2.63231845    -2.03015635    -5.36544043
      11
Molecule       9026 -1224.17057252   NC(C#N)C#CC#N
N     -0.04155086     1.48724349     0.07207622
C     -0.02268669     0.02490134    -0.02368386
C     -1.39092869    -0.50088373     0.15074341
N     -2.46020439    -0.91472409     0.28197662
C      0.56764100    -0.50697119    -1.26349729
C      1.09142509    -0.87845095    -2.28593634
C      1.68193340    -1.30022022    -3.44325514
N      2.18750656    -1.65542249    -4.42636905
H      0.91066334     1.83682264     0.01857124
H     -0.55090191     1.87900343    -0.71501152
H      0.57101910    -0.35033222     0.82132722
      12
Molecule       9027 -1331.71502785   OC(C#C)C#CC#C
O     -0.06436283     1.44662356     0.01140422
C      0.04330126     0.02811596    -0.00353028
C      0.68423667    -0.47077967    -1.22936875
C      1.21572743    -0.84906223    -2.23772177
C      0.73154997    -0.48927522     1.18700351
C      1.30140696    -0.88823396     2.17655076
C      1.94393683    -1.33913143     3.28756851
C      2.51412902    -1.73839130     4.27392913
H      0.83059268     1.80461443    -0.02670761
H     -0.99676219    -0.32378195     0.01632502
H      1.68127548    -1.19045008    -3.12954660
H      3.01544585    -2.09111684     5.14102807
      11
Molecule       9028 -1243.68988207   OC(C#C)C#CC#N
O     -0.06103288     1.44507032     0.02363242
C      0.04181154     0.03069773    -0.00514508
C      0.68452976    -0.47206021    -1.22564530
C      1.22211644    -0.85169654    -2.22983397
C      0.73074220    -0.49131338     1.18786424
C      1.29726541    -0.89030423     2.17639007
C      1.94010687    -1.34415888     3.29258581
N      2.48763341    -1.72996360     4.24134201
H      0.82556388     1.80794115    -0.09183114
H     -0.99673265    -0.32498746     0.02328652
H      1.69112136    -1.19463156    -3.11972690
      11
Molecule       9029 -1246.95669636   OC(C#N)C#CC#C
O     -0.06226508     1.44620009    -0.00862788
C      0.03764721     0.03572590     0.00528300
C      0.67823322    -0.47446236    -1.23308567
N      1.17798974    -0.84616606    -2.20558636
C      0.73039999    -0.48776409     1.18435015
C      1.30152344    -0.88826143     2.17186907
C      1.94691993    -1.34111383     3.27991829
C      2.51910866    -1.74183258     4.26400577
H      0.82858596     1.81089383     0.06074434
H     -0.99940913    -0.32365451     0.00666799
H      3.02404704    -2.09699926     5.12857898
      10
Molecule       9030 -1157.25233524   OC(C#N)C#CC#N
O     -0.05749832     1.44198802     0.00603855
C      0.04071106     0.03589012     0.00389843
C      0.67992119    -0.47562508    -1.23193604
N      1.18114446    -0.84477491    -2.20432681
C      0.73466250    -0.49389251     1.18520127
C      1.30145245    -0.89338069     2.17218606
C      1.94374611    -1.34690858     3.28965396
N      2.48905895    -1.73046491     4.23999688
H      0.83339484     1.81397800    -0.00160081
H     -0.99476992    -0.32777866     0.01506840
      14
Molecule       9031 -1489.49161617   CC(C#C)C#CC=O
C      0.02495880     1.47817780    -0.15886928
C      0.00238975    -0.05374226     0.08723698
C      0.69986098    -0.40908330     1.32727778
C      1.28776408    -0.67576196     2.33950916
C     -1.37048255    -0.56430848     0.07130517
C     -2.51028511    -0.95899961     0.02456629
C     -3.86391258    -1.45290795     0.01422193
O     -4.63988685    -1.30630102    -0.90187145
H      1.05927246     1.82790058    -0.18805032
H     -0.46256057     1.71058358    -1.10826781
H     -0.49915750     1.99868397     0.64514650
H      0.53272057    -0.53068795    -0.75030538
H      1.80311009    -0.92143264     3.23517959
H     -4.15339808    -1.99523990     0.93709843
      13
Molecule       9032 -1405.63940836   CC(C#N)C#CC=O
C      0.22479247     1.41540243     0.09234785
C     -0.07934421    -0.10066574    -0.02763396
C     -1.53148163    -0.34673467    -0.00385582
N     -2.67246954    -0.52035592     0.03206755
C      0.53610385    -0.68441525    -1.21860201
C      1.08348707    -1.13908946    -2.19233684
C      1.70312907    -1.70061145    -3.37032922
O      2.88131191    -1.61185853    -3.62259220
H      1.30554422     1.56618536     0.12081014
H     -0.18612904     1.95492931    -0.76281877
H     -0.22024729     1.81033482     1.00803211
H      0.34414623    -0.60533882     0.85193944
H      0.99975544    -2.23158647    -4.04171014
      12
Molecule       9033 -1298.52605203   OC(C#C)C#CC=O
O     -0.09068770     1.43824676     0.02501220
C      0.03557917     0.02425999    -0.00759505
C      0.69048435    -0.45733329    -1.23144614
C      1.23889573    -0.81627925    -2.23753094
C      0.72737709    -0.50576197     1.17805118
C      1.29072939    -0.92905884     2.15831391
C      1.97404812    -1.40138313     3.33739180
O      1.97708468    -2.55176656     3.70801649
H      0.79383415     1.81286888    -0.06295660
H     -0.99809862    -0.34582090     0.00980667
H      1.71630736    -1.14275255    -3.12894290
H      2.51176993    -0.60855763     3.89542770
      11
Molecule       9034 -1212.86912699   OC(C#N)C#CC=O
O     -0.08488934     1.43891529     0.00656685
C      0.03850583     0.03296511     0.00157377
C      0.68595233    -0.45654260    -1.23961845
N      1.19488157    -0.80316661    -2.21638846
C      0.74096947    -0.50069707     1.17394129
C      1.31145233    -0.92363518     2.14895886
C      2.00030645    -1.40480352     3.32681441
O      2.04756465    -2.56656946     3.65012639
H      0.80051098     1.82250443     0.02474200
H     -0.99106822    -0.34703435     0.00696370
H      2.48991233    -0.60859834     3.92135214
      14
Molecule       9035 -1413.92880844   NC(C=O)=NCC#C
N     -0.23545467     0.74085639    -0.96245414
C     -0.24193016    -0.27755822    -0.05617078
C      1.09884058    -0.92005844     0.16166255
O      2.08254744    -0.61315161    -0.46679751
N     -1.19763869    -0.74444900     0.66206446
C     -2.52012283    -0.13119992     0.54013860
C     -3.10204521    -0.16067945    -0.80573962
C     -3.55029358    -0.18058345    -1.92207603
H      0.61923409     0.81958953    -1.49644075
H     -1.09469609     0.97317370    -1.43705452
H      1.08871418    -1.69893515     0.94589872
H     -3.19514785    -0.65137715     1.22770570
H     -2.47559486     0.91679968     0.87961610
H     -3.96998251    -0.21836320    -2.89725255
      13
Molecule       9036 -1331.08626336   NC(C=O)=NCC#N
N     -0.20973456     0.72151728    -0.96389730
C     -0.24250737    -0.30196552    -0.07251746
C      1.09848028    -0.94884927     0.16181525
O      2.09092786    -0.62405057    -0.44061447
N     -1.20522372    -0.78822181     0.62715160
C     -2.53250903    -0.20013666     0.53031150
C     -3.06359036    -0.07038328    -0.83759350
N     -3.42336460     0.04634306    -1.93054203
H      0.66290464     0.81578316    -1.46570114
H     -1.04690058     1.02012963    -1.43887311
H      1.07432944    -1.74283581     0.92968752
H     -3.22934150    -0.81556949     1.10742496
H     -2.54586172     0.80353582     0.98336736
      14
Molecule       9037 -1390.11670662   NC(C=O)=NCC=O
N      0.15375868     0.97789596     0.58874655
C     -0.06880708    -0.16543732    -0.11392262
C      1.17549117    -0.94866377    -0.41679348
O      2.26704414    -0.62456711    -0.01680160
N     -1.16684249    -0.65074478    -0.56277415
C     -2.39068145     0.06625856    -0.29233630
C     -3.58152031    -0.64560595    -0.92317343
O     -4.71973435    -0.27987899    -0.79912669
H      1.08885537     1.10789979     0.94488094
H     -0.59801349     1.47893896     1.02776033
H      0.98665393    -1.84780314    -1.03120381
H     -2.59802448     0.16508753     0.78730260
H     -2.36922757     1.09602167    -0.68926884
H     -3.29914498    -1.54240591    -1.51686974
      14
Molecule       9038 -1499.56565319   CC(C=O)C#CC#C
C     -0.06166452     1.51136054     0.05761471
C      0.03792579    -0.03371122    -0.00930892
C     -1.38372805    -0.61481269     0.01388431
O     -1.87910364    -1.12736868     0.97888657
C      0.73644573    -0.48562438    -1.20212539
C      1.28628051    -0.87561109    -2.20791479
C      1.91079791    -1.30674903    -3.33695451
C      2.46472103    -1.69019557    -4.33897857
H      0.93684162     1.95274065     0.02492187
H     -0.63413915     1.90078272    -0.78915721
H     -0.55364927     1.81284957     0.98612209
H      0.54308151    -0.40394440     0.89006927
H     -1.93630826    -0.49435217    -0.94375568
H      2.95260824    -2.02671747    -5.22002786
      13
Molecule       9039 -1411.84861455   CC(C=O)C#CC#N
C      0.03445201     1.50170021     0.02307939
C     -0.02913217    -0.04700004    -0.01965034
C      0.72742424    -0.60007572     1.20199093
O      1.84165080    -1.03672687     1.14049225
C     -1.39777489    -0.53362200    -0.02561135
C     -2.53256153    -0.94857889     0.00482188
C     -3.81696728    -1.41084591     0.02950662
N     -4.91037543    -1.80245961     0.05160514
H      1.07709847     1.82589480    -0.01815257
H     -0.50342154     1.92405345    -0.82826039
H     -0.42030725     1.88504441     0.94070367
H      0.49894007    -0.41007002    -0.90836771
H      0.16727047    -0.52549153     2.15882790
      12
Molecule       9040 -1311.82799776   OC(C=O)C#CC#C
O     -0.03753520     1.51718827     0.03016364
C      0.00623515     0.11908482     0.06754805
C      0.70210633    -0.42867077    -1.18930973
O      1.15194810     0.31858887    -2.01763180
C      0.70716530    -0.41428032     1.23794694
C      1.29466579    -0.87266660     2.19146799
C      1.95496056    -1.38540784     3.26423818
C      2.54036370    -1.84258965     4.21591328
H      0.49342487     1.77033995    -0.74298030
H     -1.02037935    -0.28877216     0.06167759
H      0.76928467    -1.52943817    -1.27073904
H      3.05626952    -2.24236609     5.05369610
      11
Molecule       9041 -1223.37112546   OC(C=O)C#CC#N
O     -0.00298523     1.50689501     0.05701852
C      0.01716016     0.11158445     0.06651476
C      0.70052619    -0.42940358    -1.20489542
O      1.14173616     0.33066060    -2.02397184
C      0.70918053    -0.44255813     1.23422788
C      1.28800650    -0.91051639     2.18524620
C      1.93982938    -1.43995229     3.26219406
N      2.49395122    -1.89540688     4.17555652
H      0.51878097     1.76911531    -0.72009325
H     -1.01313228    -0.28681124     0.06182029
H      0.75619907    -1.52856921    -1.30585718
      14
Molecule       9042 -1466.50845436   CC(C=O)C#CC=O
C      0.28723668     1.54602261    -0.06605623
C     -0.01491265     0.02802706     0.03458384
C      0.56037408    -0.66141914    -1.21312848
O     -0.11256313    -1.02283692    -2.13740679
C      0.56671359    -0.55182621     1.23452896
C      1.10183422    -1.04622408     2.19880697
C      1.69361522    -1.63153382     3.37563835
O      2.86706387    -1.90188025     3.48649728
H      1.36425693     1.72431659    -0.12979894
H     -0.19459705     1.95826967    -0.95610127
H     -0.09350045     2.06464549     0.81641845
H     -1.09860966    -0.12917052     0.01604653
H      1.66665098    -0.76832022    -1.20199680
H      0.97408867    -1.82201293     4.19735435
      12
Molecule       9043 -1278.94148151   OC(C=O)C#CC=O
O      0.00780153     1.52663295     0.04544712
C      0.02421315     0.13015640     0.06851174
C      0.69278545    -0.42437553    -1.20296931
O      1.12486325     0.32402538    -2.03839505
C      0.71301694    -0.43151182     1.23123299
C      1.28893857    -0.92918414     2.16901724
C      1.97863314    -1.48140061     3.30903551
O      2.14137092    -2.66458298     3.49573386
H      0.50535994     1.77790372    -0.75043842
H     -1.00807849    -0.26560959     0.06722395
H      0.74758170    -1.52486930    -1.28815135
H      2.35837812    -0.71957731     4.01853895
      18
Molecule       9044 -1795.89570476   CC(CCC#C)C#C
C      0.10961530     1.57970532     0.01382172
C      0.00642467     0.04109356    -0.02979470
C     -1.45404454    -0.47079655     0.00737786
C     -2.19199417    -0.13406464     1.31957753
C     -3.53508978    -0.69915274     1.36148574
C     -4.63991263    -1.17235518     1.37068978
C      0.68569745    -0.48358371    -1.21388125
C      1.22611388    -0.90585755    -2.20133966
H      1.15374193     1.89550155    -0.05146782
H     -0.43156774     2.02473033    -0.82682529
H     -0.30621335     1.97768857     0.94344644
H      0.52195924    -0.35798177     0.85629505
H     -2.00612518    -0.05208331    -0.84093649
H     -1.45163375    -1.55630599    -0.12714636
H     -1.61072563    -0.51045154     2.17244387
H     -2.25753388     0.95239133     1.45150426
H     -5.61711210    -1.58685582     1.38949283
H      1.71114814    -1.28479603    -3.06651876
      17
Molecule       9045 -1714.01073913   CC(CCC#C)C#N
C     -0.07386255     1.57988184     0.13178827
C      0.03633671     0.04628978     0.01549845
C      0.74249799    -0.43267077    -1.27552983
C     -0.04608248    -0.09244821    -2.55665444
C      0.59872696    -0.61756876    -3.75350892
C      1.15199432    -1.05818977    -4.72487250
C      0.73711429    -0.49543152     1.18528881
N      1.29932227    -0.91681424     2.10302723
H      0.91640291     2.04223644     0.08730999
H     -0.68258658     1.98383784    -0.68040114
H     -0.54058267     1.86414880     1.07781922
H     -0.97648878    -0.37890515     0.03159151
H      1.74155491     0.01209735    -1.32959970
H      0.88346453    -1.51607465    -1.22522108
H     -1.06298762    -0.50058431    -2.47916767
H     -0.15905165     0.99336979    -2.65759712
H      1.63158537    -1.44409669    -5.59009976
      17
Molecule       9046 -1713.98563875   CC(CCC#N)C#C
C     -0.07787080     1.57613471     0.10360043
C      0.02467099     0.03915461     0.02171601
C      0.72647149    -0.45543487    -1.26628852
C     -0.04659893    -0.09566989    -2.55140487
C      0.58853038    -0.64622026    -3.74659492
N      1.10315085    -1.08658453    -4.68279680
C      0.72154246    -0.49224373     1.19213005
C      1.31646767    -0.92013436     2.14482215
H      0.91605634     2.03118737     0.05491294
H     -0.68522281     1.97875883    -0.71200158
H     -0.54103175     1.87665045     1.04631985
H     -0.99626673    -0.37034758     0.02383828
H      1.73559267    -0.03354346    -1.31516882
H      0.84163571    -1.54149146    -1.21284371
H     -1.07296313    -0.47878574    -2.49732977
H     -0.12090658     0.98958001    -2.67549323
H      1.83189368    -1.30353558     2.99046664
      16
Molecule       9047 -1631.15878140   CC(CCC#N)C#N
C     -0.06281830     1.58012920     0.11263001
C      0.03671500     0.04456974     0.01503694
C      0.73681430    -0.45590721    -1.27104473
C     -0.05411107    -0.10877490    -2.54822826
C      0.58051441    -0.65289061    -3.74656195
N      1.09387190    -1.08712960    -4.68597218
C      0.74160563    -0.48847844     1.18629820
N      1.30675304    -0.90243628     2.10528657
H      0.92956167     2.03633862     0.05597742
H     -0.67731137     1.98016583    -0.69750278
H     -0.52051004     1.87659150     1.05904612
H     -0.97817031    -0.37496945     0.04083809
H      1.74102693    -0.02467932    -1.33104169
H      0.86150247    -1.54063309    -1.21316329
H     -1.07398700    -0.50714120    -2.48455877
H     -0.14451064     0.97503826    -2.67372199
      16
Molecule       9048 -1584.48086204   CC(NCC#C)C#N
C      1.00267227     1.24117945    -0.65426170
C      0.16691716     0.03408214    -0.17805345
N      0.36654641    -1.22831793    -0.88973367
C     -0.32440509    -1.38566617    -2.16778874
C      0.19414818    -0.62470490    -3.31422973
C      0.64192953    -0.03038509    -4.25920020
C      0.41499651    -0.20102029     1.25888668
N      0.63358831    -0.36273228     2.38172257
H      2.07100490     1.02345739    -0.56185300
H      0.77892524     1.45889984    -1.69942319
H      0.78200556     2.12418035    -0.04759297
H     -0.89734464     0.28426096    -0.27380426
H      1.35534089    -1.43322470    -0.98334963
H     -0.30322504    -2.45197893    -2.42342265
H     -1.38125440    -1.13723837    -2.01103084
H      1.03276331     0.49912214    -5.09312921
      16
Molecule       9049 -1583.50069225   CC(NCC#N)C#C
C      0.08548116     1.49813292     0.11537610
C      0.03004467    -0.04220659     0.00468588
N     -1.31500114    -0.63369907     0.07968171
C     -2.01947245    -0.38173963     1.32963138
C     -3.28734857    -1.11784207     1.36457020
N     -4.29984848    -1.67269442     1.38963386
C      0.66402506    -0.48333013    -1.23862697
C      1.17579257    -0.80559823    -2.27643115
H      1.11968580     1.84612839     0.04844651
H     -0.48262593     1.95971806    -0.69805625
H     -0.32477894     1.84078051     1.06964409
H      0.59667145    -0.46536596     0.84700576
H     -1.87281727    -0.33365489    -0.71324524
H     -1.39439596    -0.73649556     2.15924454
H     -2.24668959     0.67726844     1.54055086
H      1.63241630    -1.10924131    -3.18608192
      15
Molecule       9050 -1499.95094400   CC(NCC#N)C#N
C     -0.11634178     1.51957375     0.04729517
C      0.01809467    -0.01813681     0.01007907
N      0.62483292    -0.58674224    -1.19505876
C     -0.17644021    -0.42727191    -2.40317911
C      0.45611937    -1.11405586    -3.53282127
N      0.96057534    -1.62982492    -4.43425894
C      0.79079823    -0.47810702     1.17624520
N      1.40358467    -0.80245751     2.09979503
H      0.86669706     1.99254945    -0.03280806
H     -0.74358091     1.86930878    -0.77674089
H     -0.57651660     1.84313695     0.98468655
H     -0.98341931    -0.46042174     0.09838694
H      1.56060347    -0.21870360    -1.33230058
H     -1.16029027    -0.88196311    -2.23130952
H     -0.36040997     0.61633812    -2.70944068
      16
Molecule       9051 -1599.47520080   CC(OCC#C)C#C
C     -0.08211331     1.51938528     0.01634726
C      0.02940423    -0.01356644    -0.00565633
O      0.70262993    -0.48339253    -1.17361374
C     -0.12697702    -0.54461008    -2.32122776
C      0.61474939    -1.13452448    -3.42709998
C      1.20142855    -1.61478266    -4.35800317
C      0.76477901    -0.50573893     1.15848898
C      1.35325422    -0.88001637     2.13610646
H      0.91545650     1.96274780    -0.02551322
H     -0.66708361     1.88055270    -0.83407043
H     -0.57607868     1.84862245     0.93449337
H     -0.98573138    -0.44542244     0.01997956
H     -1.02515314    -1.15058659    -2.11184576
H     -0.48119694     0.45591448    -2.61634979
H      1.72744024    -2.04234468    -5.17548190
H      1.87722367    -1.22400832     2.99345892
      15
Molecule       9052 -1516.08421245   CC(OCC#C)C#N
C     -0.06330200     1.54409607     0.02791839
C      0.02109410     0.01153427    -0.01091574
O      0.69494182    -0.46963555    -1.16216175
C     -0.14876386    -0.59801637    -2.30072238
C      0.61695121    -1.14572704    -3.40942539
C      1.22392168    -1.59485611    -4.34245960
C      0.75195915    -0.49798465     1.16249011
N      1.30234278    -0.87262954     2.10581943
H      0.94019633     1.97255044    -0.01742340
H     -0.64520980     1.91164827    -0.82108175
H     -0.55096258     1.87672447     0.94817946
H     -0.99478066    -0.41336706     0.03543083
H     -0.99830257    -1.26116570    -2.06804653
H     -0.57060799     0.37623105    -2.59240426
H      1.76769561    -1.99501359    -5.16250298
      15
Molecule       9053 -1515.79430307   CC(OCC#N)C#C
C      0.03016171     1.50632899    -0.02596907
C     -0.00029751    -0.02838821     0.02281719
O      0.70277324    -0.54269341     1.16151746
C      2.10230700    -0.52746034     1.01672017
C      2.70205189    -1.24527110     2.14539149
N      3.20857936    -1.80070637     3.02141377
C     -1.36904617    -0.53212779     0.09375460
C     -2.50599538    -0.91610081     0.12824533
H      1.05384355     1.87734398    -0.12917720
H     -0.54713446     1.86369670    -0.88254618
H     -0.40680541     1.91486971     0.88807167
H      0.47189263    -0.42736538    -0.89075831
H      2.41712392    -1.02063015     0.08227867
H      2.51514337     0.49274126     1.00211360
H     -3.50758571    -1.26820501     0.16463016
      14
Molecule       9054 -1435.97070605   CC(OCC#N)C#N
C      1.75886170     1.26476074     0.00507316
C      0.63998272     0.33513776    -0.45632925
O      1.23370751    -0.68253475    -1.25347830
C      0.32420181    -1.54778576    -1.90138429
C     -0.46320528    -0.86059009    -2.94170013
N     -1.07662736    -0.29886132    -3.74339854
C     -0.08222253    -0.26153871     0.68911662
N     -0.65094086    -0.74912642     1.56887007
H      2.49649431     0.70814704     0.58706787
H      2.24632428     1.69561278    -0.87185432
H      1.35183575     2.06908938     0.62190584
H     -0.09325089     0.89897018    -1.05149249
H      0.92605374    -2.33306939    -2.36592828
H     -0.36561013    -2.02274606    -1.18964231
      16
Molecule       9055 -1591.80389755   NC(CCC#C)C#N
N     -0.01412669     1.49808032     0.03509957
C     -0.00287458     0.03474925    -0.03405910
C     -1.42843699    -0.52985788     0.11634335
C     -2.04832632    -0.16838217     1.47996048
C     -3.41229964    -0.66188129     1.61443983
C     -4.53676985    -1.07759322     1.69880471
C      0.62039241    -0.48141426    -1.27278574
N      1.10938589    -0.84242560    -2.25649788
H      0.93471409     1.85913309     0.01719033
H     -0.48332038     1.87706799    -0.78335125
H      0.60428863    -0.32679868     0.80546967
H     -2.05663764    -0.13892176    -0.69171207
H     -1.39954195    -1.61630013    -0.00595005
H     -1.42619945    -0.58423470     2.28387276
H     -2.02310854     0.91890250     1.60672208
H     -5.53118739    -1.43909915     1.78696690
      15
Molecule       9056 -1506.02837321   NC(CCC#N)C#N
N     -0.08676670     1.50504523     0.13808238
C      0.03680430     0.05420566     0.01802749
C      0.72770850    -0.48838929    -1.26007322
C     -0.04725930    -0.10848092    -2.53544199
C      0.59537587    -0.61667941    -3.74437382
N      1.11526917    -1.02220733    -4.69296647
C      0.75421559    -0.46262115     1.19681991
N      1.34334077    -0.88193133     2.09731311
H      0.81310224     1.95930979     0.01687808
H     -0.72415785     1.87314787    -0.55838096
H     -0.98038670    -0.35774414     0.06229215
H      1.74754944    -0.09340473    -1.31348473
H      0.81043886    -1.57748222    -1.19221167
H     -1.06984875    -0.50330006    -2.49294111
H     -0.12961011     0.98067214    -2.62443519
      16
Molecule       9057 -1609.04534772   OC(CCC#C)C#C
O     -0.08227187     1.42730425    -0.00304809
C      0.01942908     0.00427361     0.01641976
C      0.69102219    -0.54129883    -1.25806578
C     -0.05310491    -0.09243993    -2.53005547
C      0.59091636    -0.55881809    -3.75073090
C      1.14282427    -0.95469942    -4.74249411
C      0.70780944    -0.47201881     1.21873287
C      1.31337654    -0.83947566     2.19003509
H      0.79272537     1.78233067     0.19090188
H     -1.02135185    -0.34419250     0.04047407
H      1.72951787    -0.19317342    -1.29225154
H      0.72516494    -1.63416710    -1.20548979
H     -1.08724898    -0.46103632    -2.49688845
H     -0.12087227     1.00090839    -2.53208205
H      1.61949242    -1.29848002    -5.62660927
H      1.83063984    -1.16916832     3.05728256
      15
Molecule       9058 -1525.40461059   OC(CCC#C)C#N
O     -0.08123879     1.42680422     0.02409386
C      0.02120021     0.01403620     0.01153999
C      0.69599091    -0.53238833    -1.25846796
C     -0.06268453    -0.10061869    -2.52821936
C      0.58780956    -0.56386568    -3.74629689
C      1.14651883    -0.95663611    -4.73499612
C      0.71679811    -0.47955201     1.21805848
N      1.29041830    -0.84679414     2.15146687
H      0.80856482     1.79508566     0.08082160
H     -1.01381375    -0.34550640     0.05396249
H      1.73032794    -0.17265296    -1.30032677
H      0.74402430    -1.62428377    -1.19886508
H     -1.08962268    -0.48766320    -2.48815961
H     -0.14993563     0.99140825    -2.53821318
H      1.62891964    -1.29816302    -5.61718679
      15
Molecule       9059 -1527.30596428   OC(CCC#N)C#C
O     -0.06305568     1.42388031    -0.03452905
C      0.02092029     0.00139874     0.01335619
C      0.68124310    -0.57084812    -1.25679937
C     -0.06135852    -0.10146284    -2.52149947
C      0.58027290    -0.56531127    -3.74809945
N      1.10094491    -0.93970562    -4.70942349
C      0.71239735    -0.46488883     1.21606559
C      1.32180191    -0.82356249     2.18789833
H      0.80014869     1.77619008     0.21050833
H     -1.02304721    -0.33702851     0.04739885
H      1.72611363    -0.24523608    -1.29548742
H      0.68759136    -1.66361217    -1.20100182
H     -1.09686641    -0.46234296    -2.51118905
H     -0.10908938     0.99175794    -2.52945366
H      1.84259317    -1.14589743     3.05605535
      14
Molecule       9060 -1442.60285363   OC(CCC#N)C#N
O     -0.06316780     1.42620973    -0.00878069
C      0.02551479     0.01349998     0.00827161
C      0.68987631    -0.56016571    -1.25679322
C     -0.07118886    -0.11409952    -2.51929737
C      0.57588330    -0.57495286    -3.74410314
N      1.10120901    -0.94574196    -4.70392001
C      0.72346604    -0.46720678     1.21682301
N      1.29955312    -0.82325728     2.15278126
H      0.82318819     1.79167083     0.09910428
H     -1.01230531    -0.33677117     0.06097387
H      1.72964339    -0.21942284    -1.30545300
H      0.71452960    -1.65209188    -1.19084481
H     -1.09815235    -0.49780657    -2.49971551
H     -0.14320311     0.97771829    -2.53858622
      18
Molecule       9061 -1770.67986425   CC(CCC#C)C=O
C     -0.10437517     1.56032427    -0.09587172
C     -0.00691393     0.02688431    -0.01187514
C      0.76045552    -0.46697357     1.23364435
C      2.25157443    -0.06730274     1.24094570
C      2.96375345    -0.61129206     2.39054886
C      3.52557765    -1.07160425     3.34812712
C     -1.40753521    -0.55584525     0.02974205
O     -1.85754574    -1.34268190    -0.76137077
H      0.88529649     2.01998611    -0.15730650
H     -0.66638657     1.86909006    -0.98246739
H     -0.61047509     1.97167237     0.78511069
H      0.47125324    -0.36867626    -0.91520070
H      0.28256184    -0.08162839     2.14260325
H      0.69765323    -1.55926480     1.28663476
H      2.72591538    -0.41890840     0.31534337
H      2.35168169     1.02431142     1.24046049
H      4.03406957    -1.47397811     4.18887015
H     -2.02224511    -0.19042326     0.88826312
      17
Molecule       9062 -1688.40647026   CC(CCC#N)C=O
C     -0.09407091     1.54852914    -0.07058745
C     -0.00569263     0.01348717    -0.00701107
C      0.76285104    -0.50169098     1.22823030
C      2.25297419    -0.10153725     1.22453962
C      2.97044517    -0.65141955     2.37270236
N      3.52101878    -1.09239961     3.28783667
C     -1.41253560    -0.56013983     0.03269742
O     -1.87426135    -1.31422838    -0.78195216
H      0.89686610     2.00550533    -0.13689991
H     -0.66137935     1.86943081    -0.94908862
H     -0.59114794     1.95227630     0.81881973
H      0.46435220    -0.37410825    -0.91789761
H      0.29274072    -0.12538772     2.14449200
H      0.69792783    -1.59417092     1.26687247
H      2.73734645    -0.45756924     0.30776928
H      2.36741302     0.98703972     1.24095125
H     -2.01593243    -0.21776312     0.90778669
      16
Molecule       9063 -1560.60600927   CC(NCC#N)C=O
C      0.19460461     1.39737478     0.12501022
C      0.00353442    -0.11891850     0.02748661
N     -1.37329891    -0.61336903     0.06283775
C     -2.02388672    -0.51856196     1.36538260
C     -3.36695628    -1.10503764     1.31833278
N     -4.43388768    -1.54499674     1.27771917
C      0.66626619    -0.70403102    -1.22108767
O      1.46302792    -0.11946163    -1.90583342
H      1.25296930     1.65081578     0.03129933
H     -0.33709168     1.90430635    -0.68688375
H     -0.17339557     1.78702410     1.07808356
H      0.52610753    -0.60691192     0.86721558
H     -1.93649458    -0.13733316    -0.63544775
H     -1.42846466    -1.08194739     2.09435902
H     -2.12021977     0.50615521     1.76241756
H      0.33977917    -1.74326262    -1.44253611
      16
Molecule       9064 -1577.27328828   CC(OCC#C)C=O
C      0.01437590     1.38727682    -0.22109468
C      0.04793431    -0.12660930    -0.01528413
O      0.69979523    -0.54606362     1.16993279
C      2.11293633    -0.43926125     1.13063526
C      2.68560278    -1.07230221     2.31077380
C      3.18386091    -1.58447582     3.27552573
C     -1.35562335    -0.72372041     0.06241307
O     -2.29378627    -0.32252630    -0.57321425
H      1.00240319     1.78658584    -0.46317706
H     -0.66718055     1.61776132    -1.04333676
H     -0.35334474     1.88012185     0.68344593
H      0.52892649    -0.60466789    -0.89080034
H      2.50457701    -0.92479104     0.22037927
H      2.42956348     0.61416482     1.09086914
H      3.61914444    -2.04006225     4.13050250
H     -1.42670347    -1.58716409     0.75823169
      15
Molecule       9065 -1493.17886181   CC(OCC#N)C=O
C      0.12443462     1.37574859     0.14204774
C     -0.00524758    -0.14280361     0.05111001
O     -1.34515505    -0.61854656     0.04039039
C     -2.00429801    -0.52663628     1.28041585
C     -3.28056830    -1.24307999     1.19430752
N     -4.29170923    -1.79853723     1.15681994
C      0.62641896    -0.69748876    -1.22541193
O      1.62625248    -0.25236811    -1.72061992
H      1.16346725     1.65056417    -0.05388796
H     -0.50855291     1.85309419    -0.61131425
H     -0.15490829     1.75174611     1.12957893
H      0.54183927    -0.61307415     0.88984358
H     -1.40370438    -0.97587146     2.08818909
H     -2.21015531     0.51530877     1.56607028
H      0.08134221    -1.56882981    -1.64638361
      17
Molecule       9066 -1663.87963516   CN(CCC#C)C=O
C     -0.12413511     1.41893406     0.03864793
N      0.00176085    -0.02717049    -0.03656750
C     -0.01290357    -0.80216649     1.18679896
C     -1.42286908    -0.93402854     1.81370993
C     -1.39499616    -1.70755725     3.04696414
C     -1.32725557    -2.35263003     4.05870974
C      0.15311942    -0.62975418    -1.25347816
O      0.16997377    -0.06351848    -2.32523806
H      0.65052142     1.83785464     0.69168017
H     -0.00525454     1.81297622    -0.97067731
H     -1.10396257     1.72186271     0.42511146
H      0.37263310    -1.80259810     0.96998158
H      0.66510753    -0.34709229     1.91860214
H     -1.83419328     0.06292071     2.01196075
H     -2.09175320    -1.40647311     1.08403825
H     -1.28679590    -2.92071867     4.95495185
H      0.26715145    -1.72715538    -1.15172320
      16
Molecule       9067 -1580.97873170   CN(CCC#N)C=O
C     -0.12870364     1.41516919     0.05211240
N     -0.00351593    -0.03110494    -0.03640010
C      0.00385114    -0.81473449     1.17739883
C     -1.40464346    -0.94956067     1.81177616
C     -1.36661759    -1.72762721     3.04599808
N     -1.30350647    -2.34774894     4.01887733
C      0.13916225    -0.62588179    -1.26152515
O      0.14212651    -0.04925087    -2.32587261
H      0.65226016     1.82895279     0.70042314
H     -0.01941612     1.81628340    -0.95542018
H     -1.10545946     1.71602066     0.44822734
H      0.38765797    -1.81313878     0.94950584
H      0.68595008    -0.36401097     1.90767098
H     -1.81993145     0.03929515     2.03239658
H     -2.08369842    -1.43247432     1.10100185
H      0.25916594    -1.72341069    -1.16984433
      16
Molecule       9068 -1588.31494490   OC(CCC#C)C=O
O     -0.01885296     1.45928236    -0.04249964
C      0.00873763     0.05875210    -0.00614913
C      0.68729412    -0.52513699    -1.25804525
C     -0.02789834    -0.07040528    -2.54533249
C      0.60592467    -0.58994693    -3.74947517
C      1.14846258    -1.03324200    -4.72616399
C      0.71425395    -0.42134452     1.24555531
O      1.17737811     0.35230135     2.04845086
H      0.44031214     1.75223472     0.76081432
H     -1.02214869    -0.34144339     0.04316114
H      1.73106786    -0.19454673    -1.28721928
H      0.68867048    -1.61983581    -1.20180588
H     -1.07751300    -0.39199996    -2.51221428
H     -0.04176116     1.02459387    -2.56712692
H      1.61886785    -1.41533458    -5.59792342
H      0.78683646    -1.51944466     1.38225389
      15
Molecule       9069 -1506.27686696   OC(CCC#N)C=O
O      0.00191624     1.44481898    -0.07315713
C      0.01611441     0.04626645    -0.00784895
C      0.67677590    -0.56287728    -1.25724013
C     -0.03541307    -0.08022830    -2.53504619
C      0.58219603    -0.61062416    -3.74711524
N      1.08228784    -1.04303229    -4.69482027
C      0.73254559    -0.41735203     1.24667813
O      1.20549780     0.37080887     2.02806392
H      0.47029017     1.75147114     0.72007324
H     -1.01748862    -0.34339645     0.05978570
H      1.72854090    -0.26051881    -1.29254400
H      0.64618393    -1.65654830    -1.20103713
H     -1.09019882    -0.37943638    -2.51932026
H     -0.01432817     1.01323294    -2.56599955
H      0.79935266    -1.51257455     1.40475189
      18
Molecule       9070 -1770.77148064   CC(CCC=O)C#C
C     -0.18799904     1.53800502     0.07551161
C      0.04655418     0.01404787     0.04779530
C      0.74595699    -0.46413487    -1.24858992
C     -0.08076021    -0.22920377    -2.52417184
C      0.55121590    -0.90443189    -3.72138207
O      0.86010634    -0.35074660    -4.74407725
C      0.81942289    -0.40888725     1.21504336
C      1.47541873    -0.74734601     2.16400656
H      0.76199441     2.07406772    -0.01214943
H     -0.83925635     1.85036848    -0.74526479
H     -0.65841976     1.83574350     1.01571216
H     -0.93418067    -0.48139909     0.09596504
H      1.71507004     0.04068719    -1.33596904
H      0.96136712    -1.53422636    -1.14840861
H     -1.08042156    -0.67019356    -2.39097474
H     -0.20343948     0.83166675    -2.75478486
H      0.72523460    -1.99879938    -3.58767272
H      2.04456209    -1.05060664     3.00762620
      17
Molecule       9071 -1688.55895506   CC(CCC=O)C#N
C      0.11456289     1.55531128     0.11385386
C     -0.00278240     0.03150845    -0.08603712
C     -1.45914955    -0.49043892    -0.03161233
C     -2.12064150    -0.30620759     1.34349602
C     -3.46405308    -1.00388299     1.40800924
O     -4.49811203    -0.47351246     1.71658638
C      0.60890117    -0.35865420    -1.36178462
N      1.07902868    -0.66401202    -2.37249729
H      1.15551180     1.87672305     0.03329581
H     -0.46721094     2.08961844    -0.64269495
H     -0.25495095     1.84040777     1.10155320
H      0.57018734    -0.47052801     0.70517093
H     -2.04881635     0.02039211    -0.80125073
H     -1.45800364    -1.55446166    -0.29440171
H     -1.48131768    -0.76051966     2.11565679
H     -2.27058907     0.74515373     1.59969360
H     -3.43060266    -2.08603678     1.13923131
      17
Molecule       9072 -1667.20606285   CC(CNC=O)C#C
C     -0.56993918     1.21530062     0.04688084
C      0.19934227    -0.09753890    -0.18831541
C      1.26225575     0.03572946    -1.31153323
N      0.69736909     0.40396711    -2.59932873
C      0.10840340    -0.50714073    -3.41890035
O     -0.01429473    -1.68647228    -3.16307742
C      0.84649266    -0.56057724     1.03593460
C      1.40747422    -0.91871135     2.03720460
H      0.10703458     2.00839528     0.38119173
H     -1.06093378     1.53802149    -0.87562116
H     -1.33632242     1.08227375     0.81406042
H     -0.50772578    -0.86682839    -0.52230174
H      2.00333933     0.78951808    -1.03070487
H      1.77417598    -0.92247075    -1.42571861
H      0.72577450     1.36559954    -2.89558640
H     -0.24784783    -0.04901424    -4.36322343
H      1.88810808    -1.25125646     2.92373368
      16
Molecule       9073 -1584.60887397   CC(CNC=O)C#N
C     -0.68849375     1.45448442    -0.27211487
C     -0.12015454     0.03527835    -0.09150428
C     -1.22437068    -1.03697606     0.11598285
N     -1.96694905    -0.85070189     1.34713784
C     -3.21871137    -0.30922543     1.38036604
O     -3.80880393     0.13256564     0.41936383
C      0.70936361    -0.34976386    -1.23759986
N      1.35219411    -0.66694252    -2.14424054
H      0.11856394     2.18006040    -0.39742566
H     -1.34127196     1.50196791    -1.14679558
H     -1.27532243     1.73220816     0.60561586
H      0.53313662     0.02351551     0.79122034
H     -1.94150499    -0.98503211    -0.70631119
H     -0.77007747    -2.03211169     0.11422428
H     -1.58555497    -1.21387074     2.20626413
H     -3.64197353    -0.31680033     2.40380608
      17
Molecule       9074 -1647.12575984   CC(COC=N)C#C
C     -0.09030044     1.54519431     0.04699325
C     -0.02243985     0.00694005    -0.00576314
C     -1.41935767    -0.62955334     0.05524462
O     -2.00669804    -0.26867574     1.30425521
C     -3.33437859    -0.46065094     1.42835549
N     -3.90149030    -0.24838661     2.53515413
C      0.66985102    -0.46675622    -1.20205695
C      1.21566778    -0.85140428    -2.20146502
H      0.91506326     1.97241971     0.05825760
H     -0.61560186     1.93713831    -0.82954516
H     -0.62092144     1.86282932     0.94692869
H      0.52410768    -0.34608120     0.87877593
H     -2.03408541    -0.26654152    -0.77908957
H     -1.34020883    -1.72054976    -0.02084618
H     -3.81796023    -0.79363619     0.49913691
H     -4.90060811    -0.42397870     2.45210571
H      1.71298755    -1.19162478    -3.07593837
      16
Molecule       9075 -1564.41875681   CC(COC=N)C#N
C      0.01475645     1.56018194     0.02306526
C      0.00366650     0.02066215     0.06360788
C      0.75918813    -0.54018575     1.27923270
O      2.11369326    -0.12599621     1.14590738
C      2.93696450    -0.42191358     2.17568172
N      4.15468798    -0.10485456     2.11153451
C     -1.36483341    -0.50388860     0.06838917
N     -2.44485602    -0.91417823     0.08915647
H      1.04758141     1.91233011     0.02667397
H     -0.48354906     1.92578194    -0.87730917
H     -0.50278930     1.97365893     0.89348166
H      0.50332937    -0.36383467    -0.83392012
H      0.32160694    -0.14962997     2.20742517
H      0.69159775    -1.63476162     1.29604600
H      2.43331921    -0.93359075     3.00715935
H      4.63640040    -0.39104644     2.96117180
      16
Molecule       9076 -1597.39312439   CC(COC=O)C#C
C      0.15887014     1.47048669     0.19813141
C      0.02655342    -0.05456679     0.02981569
C      0.76436434    -0.82835566     1.13821244
O      2.16496054    -0.54839214     1.07113355
C      2.78183301    -0.07308326     2.17135230
O      3.94844267     0.17471400     2.20012934
C     -1.37125081    -0.47923194     0.01002033
C     -2.52046832    -0.83070113     0.02787700
H      1.21151344     1.76333006     0.18345108
H     -0.35601412     1.98961626    -0.61335001
H     -0.28655910     1.79620381     1.14346064
H      0.49341174    -0.34001732    -0.92204998
H      0.36498882    -0.55291731     2.12255359
H      0.63156807    -1.90478431     0.99997297
H      2.09025731     0.05652542     3.02685739
H     -3.53670145    -1.13941000     0.02525826
      15
Molecule       9077 -1514.18285876   CC(COC=O)C#N
C      0.04622994     1.49350035    -0.23284415
C      0.04141223    -0.03219949    -0.02878849
C      0.66112310    -0.79549002    -1.21616736
O     -0.13148943    -0.55982551    -2.37703092
C      0.47939894    -0.10945826    -3.49656519
O     -0.11301777     0.09762882    -4.50910505
C      0.75600177    -0.40819276     1.19439259
N      1.33873860    -0.70565458     2.14682275
H      1.06830909     1.87001474    -0.33509523
H     -0.51615694     1.74433527    -1.13456515
H     -0.41840356     1.99701572     0.61745900
H     -0.99500533    -0.37566823     0.07457436
H      1.69579280    -0.46872957    -1.37938534
H      0.66465898    -1.87074026    -1.01623469
H      1.56778214     0.03971289    -3.35845490
      16
Molecule       9078 -1559.92829905   CC(NCC=O)C#N
C      0.14576194     1.49940797     0.20085783
C      0.01947621    -0.02059386    -0.03460640
N     -1.33677400    -0.56639676     0.01189945
C     -1.98737935    -0.52804880     1.31180937
C     -3.17642958    -1.48049796     1.33560688
O     -4.17076163    -1.29777005     1.98519171
C      0.62263534    -0.37815649    -1.33088179
N      1.09461924    -0.62715653    -2.35526647
H      1.19188810     1.81438220     0.15695015
H     -0.41093446     2.05271126    -0.56127985
H     -0.25216099     1.75985350     1.18486078
H      0.59736997    -0.54374427     0.73883235
H     -1.91187027    -0.12096251    -0.69591356
H     -1.27617136    -0.90886685     2.06055887
H     -2.32461598     0.45914757     1.66115967
H     -3.03554610    -2.38018054     0.69672533
      16
Molecule       9079 -1576.55667247   CC(OCC=O)C#C
C     -0.15262918     1.48436959    -0.04988331
C      0.02527197    -0.03989214     0.02134953
O      0.67559015    -0.56010030    -1.13751852
C     -0.13163157    -0.64095911    -2.28533010
C      0.60434441    -1.48630764    -3.31330154
O      0.23485832    -1.62020093    -4.44884296
C      0.81984397    -0.42756892     1.18592977
C      1.45593153    -0.71860767     2.16191525
H      0.82113919     1.96745253    -0.16083400
H     -0.78713653     1.76206448    -0.89604769
H     -0.62429812     1.85029538     0.86579427
H     -0.96941183    -0.50995297     0.10714901
H     -1.09911698    -1.12833335    -2.07044264
H     -0.35474954     0.33992283    -2.73112080
H      1.51565913    -1.98021080    -2.91155411
H      2.02093004    -0.98676551     3.02044651
      15
Molecule       9080 -1492.75654794   CC(OCC=O)C#N
C     -0.15243478     1.50739513    -0.04567664
C      0.04055728    -0.01416993     0.01215104
O      0.68554787    -0.53614117    -1.13676812
C     -0.14182376    -0.67624353    -2.26996260
C      0.62241680    -1.49044161    -3.30431995
O      0.22678941    -1.66460306    -4.42454754
C      0.86657509    -0.38967060     1.17279414
N      1.49248201    -0.66182379     2.10393522
H      0.81195823     2.00203771    -0.18117895
H     -0.81037527     1.77282282    -0.87684740
H     -0.60818736     1.86685459     0.88054920
H     -0.93955760    -0.50209406     0.14026050
H     -1.07388240    -1.21387197    -2.02628596
H     -0.42410720     0.28776520    -2.71697602
H      1.57517784    -1.91667862    -2.92334040
      15
Molecule       9081 -1462.74967264   NC(CNC=O)C#N
N      0.19794913     1.36893769     0.27998964
C     -0.16791184    -0.01339423    -0.04893490
C     -1.69602658    -0.10542546    -0.24007148
N     -2.37344108     0.34426697     0.95411348
C     -3.27570323    -0.42539029     1.62372709
O     -3.65859318    -1.51984327     1.27101640
C      0.53257976    -0.53906365    -1.23735751
N      1.09106923    -0.90655888    -2.18051425
H      1.16714203     1.41757171     0.57835717
H      0.12186983     1.95253831    -0.54934328
H      0.10218393    -0.64110975     0.80725605
H     -1.98312661     0.49947629    -1.11052210
H     -2.00470740    -1.13493570    -0.42870459
H     -2.05388919     1.21028623     1.36109395
H     -3.63516037     0.07555500     2.54361267
      15
Molecule       9082 -1439.73701788   NC(COC=N)C#N
N     -0.10429717     1.43450606    -0.01226964
C      0.01001409    -0.02008576    -0.04030577
C      0.69863684    -0.60342214    -1.29108501
O     -0.07241785    -0.15342138    -2.39841984
C      0.39253387    -0.46457853    -3.62964485
N     -0.24471157    -0.08659622    -4.64813549
C      0.71751462    -0.49830810     1.15599236
N      1.30579947    -0.88938985     2.06957370
H      0.81905174     1.85922445    -0.00468023
H     -0.56355287     1.73067210    -0.86888054
H     -1.00736439    -0.43035242    -0.01142493
H      1.73089219    -0.23458615    -1.35686765
H      0.71718894    -1.69993408    -1.24667093
H      1.32511964    -1.04424348    -3.61210585
H      0.22828873    -0.39680311    -5.49420149
      14
Molecule       9083 -1391.00086746   NC(COC=O)C#N
N     -0.35400539     1.28215897     0.36673108
C     -0.17099394    -0.12263659     0.01316890
C     -1.54153810    -0.82316432    -0.08673082
O     -2.13285965    -0.90110351     1.19874301
C     -2.96239438     0.10311414     1.57732076
O     -3.41923725     0.16729510     2.67545920
C      0.58817371    -0.33096660    -1.23636851
N      1.16318183    -0.45196354    -2.23195242
H      0.50890450     1.68144677     0.71974860
H     -0.62080115     1.82431365    -0.44972014
H      0.37447975    -0.60906002     0.82892501
H     -2.18625024    -0.28074555    -0.79054602
H     -1.42173011    -1.84716104    -0.44630242
H     -3.17557072     0.81257609     0.75828450
      16
Molecule       9084 -1583.78746408   OC(CCC=O)C#C
O     -0.00675703     1.42857687    -0.07747435
C      0.02486902     0.00785258     0.03431755
C      0.63198353    -0.65059186    -1.22286891
C     -0.12388428    -0.25155476    -2.49884323
C      0.60921154    -0.68133489    -3.74691562
O      0.14350862    -1.35512574    -4.62877306
C      0.72900963    -0.42412693     1.24345182
C      1.35094700    -0.75769608     2.21659726
H      0.87866738     1.75512997     0.11868446
H     -1.02895436    -0.28888614     0.10789663
H      1.68553973    -0.35015832    -1.29464774
H      0.62253714    -1.73807378    -1.09193966
H     -1.13362582    -0.67198395    -2.52102939
H     -0.20609451     0.84375588    -2.51493638
H      1.66306259    -0.31617218    -3.80265104
H      1.88063078    -1.05648374     3.08765541
      15
Molecule       9085 -1499.74574840   OC(CCC=O)C#N
O     -0.00648380     1.42826773    -0.05645486
C      0.02952022     0.01590883     0.02955460
C      0.64172906    -0.64884577    -1.21913663
C     -0.12692442    -0.27085143    -2.49338351
C      0.60080430    -0.71138236    -3.74419023
O      0.12225987    -1.38441654    -4.61822945
C      0.74013831    -0.42539585     1.24671435
N      1.32992962    -0.75402044     2.18438962
H      0.89723162     1.76087360    -0.00041277
H     -1.01818257    -0.29203422     0.12268678
H      1.69210179    -0.33918213    -1.29906834
H      0.64472278    -1.73485043    -1.07615258
H     -1.13239655    -0.70145464    -2.50272662
H     -0.22186061     0.82293477    -2.52747442
H      1.65571463    -0.35243507    -3.80830273
      15
Molecule       9086 -1480.24526415   OC(CNC=O)C#C
O     -0.43858546     1.22997128     0.00714479
C      0.09203440    -0.09440818    -0.10299719
C      1.08490833    -0.17505490    -1.27910273
N      0.46167523     0.32086175    -2.48703909
C      0.40589663    -0.39336430    -3.64320383
O      0.92251350    -1.47546823    -3.82420597
C      0.70989690    -0.54395786     1.14219686
C      1.25963721    -0.87508612     2.15845362
H      0.19971817     1.75778799     0.50052948
H     -0.77246987    -0.72557569    -0.33922121
H      1.98056061     0.40875680    -1.02800760
H      1.39284041    -1.20627537    -1.46248379
H     -0.05931609     1.18091630    -2.40889594
H     -0.17090771     0.14005049    -4.42430617
H      1.72702287    -1.18380039     3.06129388
      14
Molecule       9087 -1395.53462338   OC(CNC=O)C#N
O     -0.45068748     1.24014893     0.02744515
C      0.10428516    -0.05833167    -0.12500399
C      1.12195808    -0.10629442    -1.28107857
N      0.50434970     0.35466746    -2.50311245
C      0.41143613    -0.42434464    -3.61908458
O      0.88245472    -1.53421109    -3.73337647
C      0.71528168    -0.53462624     1.12803198
N      1.22465814    -0.87309064     2.10828347
H      0.21014159     1.80743977     0.44257737
H     -0.74023923    -0.70978722    -0.37235308
H      1.99107250     0.51127320    -1.01865722
H      1.46889539    -1.12757826    -1.45263004
H      0.01329610     1.23473965    -2.47416048
H     -0.14527691     0.08649129    -4.42799343
      15
Molecule       9088 -1458.41546474   OC(COC=N)C#C
O     -0.49951313     0.94546829    -0.52422576
C      0.00134345    -0.34860302    -0.20630138
C      1.00984995    -0.83218343    -1.26700709
O      0.38671345    -0.98255764    -2.52850985
C      0.33226049     0.10152792    -3.33494779
N     -0.31070003     0.04095152    -4.41723782
C      0.60511591    -0.39918147     1.12469531
C      1.15013889    -0.40338139     2.19611391
H      0.12547889     1.59401382    -0.18136428
H     -0.86734317    -1.01566913    -0.25173524
H      1.85344669    -0.13005006    -1.31791544
H      1.39643042    -1.81628308    -0.99005351
H      0.89927924     0.95868399    -2.95230897
H     -0.22951482     0.92324736    -4.91791102
H      1.60851460    -0.41886503     3.15457878
      14
Molecule       9089 -1373.13379035   OC(COC=N)C#N
O      0.79124519     1.46650346     0.84939845
C      0.16447807     0.65539144    -0.12135734
C      0.79818967     0.85767220    -1.51562997
O      0.00402691     0.27606449    -2.52805187
C      0.37532662    -0.93642043    -3.01357052
N     -0.34157162    -1.50062996    -3.87926356
C      0.18294591    -0.76923570     0.26219508
N      0.26315518    -1.88270018     0.56115647
H      1.66415585     1.10467704     1.04149784
H     -0.87767763     0.98541570    -0.17512578
H      0.83871988     1.93388418    -1.70055252
H      1.82219818     0.46060168    -1.52640371
H      1.31412462    -1.30837152    -2.58307610
H      0.07071936    -2.39054923    -4.15057894
      14
Molecule       9090 -1408.92191039   OC(COC=O)C#C
O     -0.32549217     1.10122302    -0.48520798
C     -0.00995109    -0.25245231    -0.18252458
C      0.90140435    -0.85566690    -1.26787729
O      0.23859441    -0.84078704    -2.52518696
C      0.40748584     0.24627463    -3.31217349
O     -0.17867526     0.38752747    -4.34051127
C      0.60431072    -0.40465012     1.13506669
C      1.16005193    -0.49918029     2.19660533
H      0.38089801     1.65576954    -0.13540526
H     -0.96518195    -0.78924361    -0.21683845
H      1.84442475    -0.29526513    -1.31111883
H      1.12694656    -1.90005295    -1.04085826
H      1.15483557     0.95412110    -2.90947226
H      1.62775848    -0.59000737     3.14646180
      13
Molecule       9091 -1323.65592374   OC(COC=O)C#N
O     -0.40053492     1.09682242    -0.46561427
C      0.04101110    -0.21187812    -0.17078444
C      0.98936430    -0.76194429    -1.25381583
O      0.29333499    -0.85861450    -2.48454125
C      0.35322107     0.19987016    -3.33076330
O     -0.27354699     0.24182698    -4.34155411
C      0.68866543    -0.29458633     1.15033806
N      1.23537817    -0.33116153     2.16748335
H      0.30918830     1.71919651    -0.26732095
H     -0.85928058    -0.83538487    -0.16310836
H      1.87022419    -0.11209049    -1.34175548
H      1.32558548    -1.76814764    -0.99253005
H      1.05497202     0.98211028    -2.98681178
      18
Molecule       9092 -1745.32534416   CC(CCC=O)C=O
C      0.10709775     1.53863959     0.14273757
C      0.03756084     0.01169703    -0.02665607
C     -1.40590849    -0.53777365     0.02043441
C     -2.11412422    -0.31382379     1.36865727
C     -3.44034564    -1.04127024     1.42030242
O     -4.50301939    -0.52116073     1.63834797
C      0.64959993    -0.37047265    -1.36221748
O      1.56423954    -1.13733213    -1.51272134
H      1.14154262     1.89097759     0.08953289
H     -0.46415133     2.04814562    -0.64168912
H     -0.29964582     1.84946248     1.10820388
H      0.63585493    -0.48124137     0.74783317
H     -1.99876218    -0.07741468    -0.78086168
H     -1.37843833    -1.61433042    -0.19184307
H     -1.48430982    -0.71706640     2.17520876
H     -2.29679318     0.74388355     1.57152885
H     -3.36729312    -2.13828279     1.22925653
H      0.16722481     0.12710025    -2.23859733
      17
Molecule       9093 -1642.53113551   CC(CNC=O)C=O
C      0.03357416     1.48028342     0.81230156
C      0.03635669     0.12856918     0.07814787
C      0.74659219    -0.99498904     0.85002330
N      2.18534769    -0.80552189     0.96049537
C      2.78617230    -0.30437969     2.07267538
O      2.20542587     0.09706544     3.05911494
C     -1.38222551    -0.27139192    -0.28298450
O     -1.87388369    -1.35075486    -0.07177771
H      1.05412834     1.82832784     0.98205461
H     -0.49423489     2.24191433     0.22883321
H     -0.45193987     1.39348451     1.78866249
H      0.54626409     0.27515348    -0.88916305
H      0.35029454    -1.05198353     1.86660753
H      0.54648301    -1.95334115     0.36447136
H      2.77633869    -1.12826096     0.21115067
H      3.89043002    -0.30120977     1.97680297
H     -1.96737241     0.53537778    -0.78314115
      17
Molecule       9094 -1622.86875381   CC(COC=N)C=O
C      0.17100494     1.66762595    -0.03144262
C     -0.09065666     0.15037365    -0.00977732
C      0.52812067    -0.57968713    -1.19567175
O     -0.08141395    -0.06309890    -2.38073237
C      0.37671658    -0.55379126    -3.54860060
N     -0.11773565    -0.15203064    -4.63778843
C      0.38495620    -0.44453278     1.29853008
O      1.15886184    -1.36340064     1.39655580
H      1.24477056     1.87994810     0.00895633
H     -0.22974512     2.09946419    -0.95008855
H     -0.30516610     2.16179210     0.82088688
H     -1.18070959    -0.00061645    -0.04030908
H      1.61306779    -0.41544475    -1.21995618
H      0.35372209    -1.65842335    -1.11368258
H      1.17940464    -1.29485266    -3.42909039
H      0.33869840    -0.61862406    -5.41877032
H     -0.03766396     0.04893660     2.20361546
      16
Molecule       9095 -1572.96480827   CC(COC=O)C=O
C     -0.04702893     1.69069070    -0.03590449
C     -0.07788886     0.15657469     0.08377735
C     -1.46422364    -0.43592579    -0.16227845
O     -2.38954668     0.08420125     0.79965586
C     -3.00176370    -0.78059263     1.63156015
O     -3.77250833    -0.43080164     2.47257306
C      0.94159514    -0.46680703    -0.84890742
O      0.69555891    -1.32630271    -1.65701179
H      0.95558545     2.08087308     0.16338883
H     -0.34370518     2.01031919    -1.04041924
H     -0.73907279     2.13497802     0.68195846
H      0.24139999    -0.10705693     1.10456320
H     -1.83081719    -0.15854290    -1.15489762
H     -1.43095241    -1.52958055    -0.11348367
H     -2.71155676    -1.83306481     1.44319654
H      1.97225240    -0.05902552    -0.73843340
      17
Molecule       9096 -1619.75693435   CC(NCC=O)C=O
C      0.03608590     1.39241706    -0.36075560
C     -0.00539439    -0.09869743    -0.01595041
N      0.73299244    -0.51563616     1.17505195
C      2.18409699    -0.50188151     1.07495675
C      2.80407096    -1.31706311     2.20090651
O      3.87038225    -1.07909636     2.70253870
C     -1.43582487    -0.61936905     0.12292481
O     -2.41942237    -0.02695265    -0.23508340
H      1.05780874     1.71967084    -0.57076669
H     -0.58636136     1.59883915    -1.23453563
H     -0.35625987     1.98893849     0.46955070
H      0.41573833    -0.67756007    -0.85482366
H      0.43627730     0.04084721     1.97128351
H      2.46528914    -1.00892218     0.13956490
H      2.65985233     0.49006857     1.05722785
H      2.17464548    -2.17833209     2.51941819
H     -1.48857510    -1.62372809     0.59833744
      16
Molecule       9097 -1553.87283267   CC(OCC=O)C=O
C     -0.27290004     1.36395759     0.01315233
C     -0.03255635    -0.14461943     0.00258643
O      0.64919937    -0.62087629    -1.14428805
C     -0.10577357    -0.64877191    -2.33023749
C      0.68837943    -1.41517612    -3.37634596
O      0.33600496    -1.53553259    -4.51838095
C      0.80650759    -0.59834425     1.19539241
O      0.72604451    -0.11965414     2.29465185
H      0.66238914     1.89497877    -0.18591805
H     -1.01326189     1.66081536    -0.73380561
H     -0.63433532     1.65730113     1.00145165
H     -1.00161628    -0.67096597     0.09702958
H     -1.07296362    -1.16002488    -2.18410207
H     -0.32530692     0.35589306    -2.72072651
H      1.62748773    -1.86297920    -2.98344665
H      1.49636296    -1.43612349     0.95469972
      17
Molecule       9098 -1637.46399655   CN(CCC=O)C=O
C     -0.14207186     1.42804553    -0.03109751
N      0.03034566    -0.01535400    -0.03863320
C      0.03496418    -0.72864542     1.22164993
C     -1.34726636    -0.78111424     1.91109326
C     -1.31139122    -1.67597714     3.13061713
O     -1.50680101    -1.30745640     4.25896006
C      0.21046473    -0.67039769    -1.22437171
O      0.21908495    -0.15515935    -2.32103623
H      0.59784908     1.89810568     0.62723087
H     -0.00186338     1.78214588    -1.05235338
H     -1.14292462     1.71414868     0.31120326
H      0.38523857    -1.74894085     1.02878409
H      0.76051052    -0.26324717     1.90176373
H     -1.68155172     0.21255520     2.21841486
H     -2.07317956    -1.19616516     1.19937007
H     -1.07028705    -2.74281976     2.91035051
H      0.35590679    -1.75824167    -1.07040445
      16
Molecule       9099 -1562.90457646   OC(CCC=O)C=O
O      0.02848309     1.45573820    -0.10097712
C      0.00580093     0.06032515     0.01553534
C      0.62730439    -0.61581256    -1.22268356
C     -0.10295852    -0.20672599    -2.51152902
C      0.61729046    -0.69826261    -3.74526156
O      0.12677066    -1.38108252    -4.60643880
C      0.73571060    -0.37513512     1.27067946
O      1.26356173     0.42374429     2.00558260
H      0.53707779     1.77471831     0.66178977
H     -1.03580719    -0.29736340     0.11452634
H      1.68274659    -0.32177189    -1.28435431
H      0.59618798    -1.70543840    -1.09945124
H     -1.13058688    -0.58149156    -2.52968334
H     -0.13105737     0.89023135    -2.54857221
H      1.68345507    -0.37410371    -3.80965547
H      0.76471448    -1.46500828     1.47345093
      15
Molecule       9100 -1458.97959575   OC(CNC=O)C=O
O     -0.30224261     1.31182863    -0.02507339
C      0.14740252    -0.01254715    -0.14706630
C      1.14930075    -0.12744245    -1.31220439
N      0.55084428     0.35285244    -2.53890687
C      0.38448177    -0.43401459    -3.63626709
O      0.76456631    -1.58140981    -3.73755072
C      0.77604013    -0.48252597     1.14804142
O      0.87822178     0.25216305     2.10064949
H     -0.05178776     1.59281353     0.86980867
H     -0.70102135    -0.68440333    -0.36365427
H      2.04355774     0.46042024    -1.07022205
H      1.44460406    -1.16537358    -1.48477766
H      0.13882871     1.27295460    -2.52046883
H     -0.14033983     0.10438283    -4.44911367
H      1.14079821    -1.52880640     1.17214733
      15
Molecule       9101 -1441.13699151   OC(COC=N)C=O
O      0.43705864     1.62485807     0.31056625
C      0.21407511     0.43811644    -0.39758439
C      1.26353348     0.32646753    -1.52220733
O      1.08443758    -0.85709486    -2.31405060
C      0.19282182    -0.79530650    -3.31956689
N     -0.52329019     0.21738707    -3.56166073
C      0.27901872    -0.75557972     0.53269650
O      0.47598593    -0.61722270     1.71723048
H      0.56946489     1.35374138     1.23354560
H     -0.78101779     0.43901168    -0.87157215
H      1.19365087     1.21689905    -2.14932861
H      2.26511850     0.24797518    -1.09377054
H      0.20754747    -1.74522515    -3.86185063
H     -1.11555401     0.05559667    -4.37243497
H      0.14203073    -1.75312297     0.07457151
      14
Molecule       9102 -1387.00300464   OC(COC=O)C=O
O     -0.20715172     1.17433354    -0.49477391
C      0.04334854    -0.16518277    -0.18128224
C      0.91929003    -0.81466065    -1.26393266
O      0.21676285    -0.86762535    -2.49991478
C      0.34101672     0.19169563    -3.33763654
O     -0.25903274     0.25715655    -4.36521660
C      0.69977966    -0.28697580     1.18064391
O      0.96124010     0.68948690     1.83918771
H      0.12695420     1.69078799     0.25637845
H     -0.90057303    -0.73690034    -0.14002134
H      1.85090763    -0.24463502    -1.36902814
H      1.16332911    -1.84917231    -1.00554813
H      1.05328622     0.94959017    -2.96781597
H      0.92228766    -1.31222177     1.53861901
      17
Molecule       9103 -1648.95557745   CN=C(C)OCC#C
C      0.05154811     1.44988819     0.06313467
N      0.01935199     0.00314406     0.05800487
C     -1.07956363    -0.61793927    -0.02959289
C     -2.48658808    -0.07574820    -0.13936770
O     -1.10256364    -1.97475005    -0.03378046
C      0.17555879    -2.61736163     0.06575760
C     -0.02569084    -4.05781486     0.04741046
C     -0.15272349    -5.25179840     0.03533473
H      0.67211976     1.80300969    -0.76910555
H     -0.92764292     1.94194489    -0.01309554
H      0.53407533     1.79986092     0.98352378
H     -2.59353906     0.54762207    -1.03173726
H     -3.19767745    -0.89936413    -0.19744760
H     -2.73244002     0.54340005     0.72814530
H      0.81484924    -2.29364032    -0.76363899
H      0.67705695    -2.29667377     0.98610858
H     -0.26844403    -6.30730657     0.02438991
      16
Molecule       9104 -1565.62231997   CN=C(C)OCC#N
C      0.05540689     1.44164471    -0.12369266
N      0.01637124    -0.00561598    -0.10075803
C     -1.07648916    -0.62138061     0.04656281
C     -2.47861312    -0.08957581     0.21903741
O     -1.08782076    -1.98507067     0.06513595
C      0.18631220    -2.60005678    -0.08969093
C     -0.00683511    -4.04981650    -0.04555692
N     -0.11695187    -5.19864994    -0.01607656
H      0.71729153     1.79832432     0.67379130
H      0.49443278     1.77670330    -1.07037741
H     -0.91759127     1.93637043    -0.00535845
H     -2.76866348     0.52024985    -0.64123574
H     -3.18164728    -0.91611580     0.31829078
H     -2.54553049     0.54079532     1.11023666
H      0.64672391    -2.30734117    -1.03952726
H      0.87008024    -2.28391130     0.70550477
      17
Molecule       9105 -1625.07444959   CN=C(C)OCC=O
C      0.05295739     1.46684679    -0.06779035
N      0.01910170     0.02051602    -0.11294142
C     -1.07005434    -0.60341668     0.03679158
C     -2.46404478    -0.07049083     0.27480228
O     -1.08816425    -1.96217381    -0.00762878
C      0.15783511    -2.60915421    -0.22617948
C     -0.10447523    -4.10190280    -0.23661331
O      0.76038836    -4.92052948    -0.40119235
H      0.73624570     1.78866091     0.72692362
H      0.46540606     1.84914495    -1.00891918
H     -0.91655924     1.95497640     0.10051521
H     -2.77570273     0.58098920    -0.54660788
H     -3.17003083    -0.89668118     0.35596616
H     -2.50211345     0.51831201     1.19575936
H      0.60641384    -2.29557532    -1.17638581
H      0.87965286    -2.35571366     0.55943615
H     -1.16982081    -4.38092663    -0.07853394
      14
Molecule       9106 -1391.40812111   CN=CNC(=N)C#N
C      0.12930084     1.73305424     0.75345454
N     -0.00490281     0.33384389     1.10294364
C      0.13102873    -0.51631070     0.17709178
N      0.01143084    -1.87185429     0.46166721
C      0.14043606    -2.87674285    -0.46812520
N      0.38622820    -2.65702467    -1.70204623
C     -0.03060201    -4.20739927     0.09299183
N     -0.15945465    -5.28288430     0.49730633
H      0.93425650     2.18122416     1.34699518
H      0.34109208     1.90808954    -0.31248401
H     -0.79198842     2.26454945     1.01770525
H      0.34193851    -0.30824868    -0.87473838
H     -0.18362407    -2.10942661     1.42309390
H      0.44472247    -3.52499274    -2.22756981
      14
Molecule       9107 -1418.33643495   CN=CNC(=O)C#C
C     -0.25812141     1.60124432     0.08545136
N      0.04255481     0.18758569     0.13863103
C     -0.89365954    -0.61259543    -0.12779089
N     -0.78173331    -2.00383401    -0.12480616
C      0.32992503    -2.78955480     0.15786323
O      1.42457400    -2.38135882     0.45790872
C      0.01854072    -4.21222416     0.04834748
C     -0.20282061    -5.39145074    -0.03252834
H      0.40652144     2.08712639    -0.63774420
H     -1.30188374     1.82881776    -0.18998707
H     -0.04910183     2.05410363     1.06122572
H     -1.91488861    -0.30077407    -0.39560113
H     -1.62058844    -2.51210917    -0.35813340
H     -0.38124477    -6.43727065    -0.09935415
      13
Molecule       9108 -1353.17145912   CN=COC(=O)C#C
C     -0.02109100     1.36552201     0.11130283
N      0.09212193    -0.07990547     0.08745999
C      0.54310796    -0.60356203    -0.95652503
O      0.65611829    -1.97868962    -0.99377876
C      1.15183243    -2.54386231    -2.13263212
O      1.50060316    -1.94022442    -3.11192853
C      1.19749187    -3.97814904    -1.99099324
C      1.26040651    -5.17599289    -1.92555710
H      0.56809396     1.75660628     0.94754656
H      0.31068064     1.85825198    -0.81516204
H     -1.06442111     1.63942105     0.30060171
H      0.87052743    -0.10827990    -1.87252999
H      1.31402994    -6.23603928    -1.86589251
      12
Molecule       9109 -1263.99546097   CN=COC(=O)C#N
C      0.09117615     1.36478319    -0.09363246
N     -0.02408747    -0.06936034    -0.27653000
C     -1.11102262    -0.60699627     0.02033493
O     -1.21316109    -1.98346292    -0.15819793
C     -2.38199604    -2.57305334     0.16026735
O     -3.36935190    -2.04715065     0.58831263
C     -2.28630391    -4.01202475    -0.09701609
N     -2.27071544    -5.15211633    -0.27926415
H      0.92201801     1.56793480     0.58949468
H      0.34664943     1.82369653    -1.05405137
H     -0.81812783     1.84254314     0.29914242
H     -2.01994081    -0.14692864     0.41018503
      15
Molecule       9110 -1449.91333894   CN=CNC(=N)C=O
C     -0.86977634     0.86051389    -1.05895112
N     -0.42594277    -0.39339963    -0.48986625
C      0.81643704    -0.57148750    -0.32343182
N      1.34986212    -1.75435384     0.15464759
C      0.60923966    -2.86024547     0.56676266
N      1.07799937    -3.62934925     1.46532818
C     -0.67200284    -3.17810213    -0.18907145
O     -1.48225667    -3.93872247     0.27514637
H     -0.04955765     1.56989344    -1.25379026
H     -1.39546465     0.67656166    -2.00322955
H     -1.58814955     1.33628877    -0.38231674
H      1.58542008     0.17960641    -0.54828808
H      2.27607858    -1.71251021     0.55689884
H      0.42545029    -4.40594021     1.59634792
H     -0.77348993    -2.73742605    -1.19313643
      14
Molecule       9111 -1402.12849288   CN=CNC(=O)C=O
C     -0.10472216     1.66788936    -0.70371562
N     -0.41173225     0.26488407    -0.89145980
C      0.16210791    -0.56663269    -0.13241428
N     -0.08931201    -1.92725653    -0.26112438
C      0.48492205    -2.89205042     0.51402018
O      1.28330526    -2.71570285     1.41226259
C      0.01921504    -4.30255907     0.14415433
O     -0.76908054    -4.52829780    -0.73650586
H      0.29560054     2.08005446    -1.63689021
H     -1.02860118     2.21591366    -0.48675274
H      0.61707986     1.86269841     0.10431843
H      0.87690896    -0.33593759     0.66341021
H     -0.74078233    -2.23031929    -0.97550357
H      0.48501446    -5.08580417     0.77262239
      13
Molecule       9112 -1325.07660518   CN=COC(=O)C=O
C      0.11486366     1.36114731    -0.07383213
N      0.00462482    -0.07634010    -0.23170870
C     -1.10125220    -0.60199735     0.02533873
O     -1.21730738    -1.97161456    -0.12181548
C     -2.41992635    -2.54762836     0.15655998
O     -3.40896303    -1.98376642     0.52304450
C     -2.29352863    -4.06038527    -0.08124317
O     -3.21891138    -4.79919784     0.09387045
H      0.91206155     1.57998187     0.64417819
H      0.41582307     1.80242688    -1.02965835
H     -0.81113907     1.84846987     0.26554800
H     -2.02121716    -0.11906730     0.36048738
H     -1.29275953    -4.39093070    -0.42034720
      17
Molecule       9113 -1644.09049654   CN=COC(C)C#C
C      0.32898953     1.24080202    -0.27822849
N     -0.31475921     0.11980375     0.37363899
C      0.40628916    -0.63286789     1.07465329
O     -0.13703793    -1.68836358     1.72351035
C      0.77047986    -2.50005933     2.48719045
C     -0.09366258    -3.41263991     3.35549361
C      1.67779195    -3.25506823     1.61893655
C      2.42210673    -3.87614255     0.90908417
H      0.17691479     1.17177330    -1.36137963
H     -0.14040335     2.17561756     0.04908110
H      1.41225564     1.31174437    -0.08554569
H      1.48963736    -0.51065071     1.22498202
H      1.36874682    -1.84372860     3.13611080
H     -0.71078301    -4.05488645     2.72341670
H      0.54026490    -4.04062024     3.98575610
H     -0.74536977    -2.80581444     3.98837632
H      3.07863066    -4.42278257     0.27766740
      16
Molecule       9114 -1559.92390648   CN=COC(C)C#N
C      0.21622459     1.12628138     0.50359670
N     -0.14818275     0.04887956    -0.39329880
C     -1.05857170    -0.73054333    -0.02850777
O     -1.44302296    -1.75203407    -0.84252215
C     -2.47831839    -2.59765904    -0.35351765
C     -2.97781801    -3.43489912    -1.52830748
C     -1.98700935    -3.45181161     0.74852248
N     -1.61102008    -4.11469860     1.61670424
H      1.27859659     1.04341898     0.75712704
H      0.08404079     2.08611206    -0.00766461
H     -0.36404354     1.14654681     1.43989078
H     -1.60922912    -0.67247490     0.92238024
H     -3.30146384    -1.98877302     0.04595859
H     -3.35248371    -2.76745985    -2.30709211
H     -2.16117816    -4.03391638    -1.93624148
H     -3.78105811    -4.10051953    -1.20429324
      17
Molecule       9115 -1620.37503118   CN=COC(C)C=O
C      0.07853197     1.42224503     0.13272485
N      0.05363677    -0.02537147     0.12049599
C      0.52784487    -0.60600660    -0.88559098
O      0.50573073    -1.95543670    -0.97852159
C      1.19622228    -2.54533144    -2.07761143
C      2.64285162    -2.88460799    -1.73934867
C      0.38175164    -3.77263387    -2.48108015
O      0.83619430    -4.70254425    -3.09131309
H      0.53856932     1.87132599    -0.76283078
H     -0.94394361     1.80597626     0.22262331
H      0.62758685     1.77147879     1.01425244
H      0.97291554    -0.10143736    -1.75901887
H      1.16141014    -1.86084857    -2.94235178
H      3.07942203    -3.46191834    -2.55748066
H      3.22987167    -1.97554122    -1.58537996
H      2.68289034    -3.48564969    -0.82718192
H     -0.68372339    -3.71983916    -2.17019488
      14
Molecule       9116 -1496.56427540   CCC#CC(=O)C#C
C     -0.02954303     1.57268022     0.02366217
C      0.02292249     0.03530846    -0.03310173
C      0.69733231    -0.47968861    -1.21517783
C      1.25918718    -0.89546377    -2.20030702
C      1.92661249    -1.41101108    -3.36982441
O      2.06736528    -2.59878371    -3.58969068
C      2.42554096    -0.39486011    -4.27886570
C      2.84317881     0.43924858    -5.03941024
H      0.97801745     1.99621234     0.02883209
H     -0.56254900     1.97576381    -0.84121478
H     -0.54617338     1.89806184     0.93080647
H      0.52999593    -0.35735142     0.85780919
H     -0.99376298    -0.37755869    -0.00277895
H      3.21481069     1.16994983    -5.71589760
      13
Molecule       9117 -1409.40823023   CCC#CC(=O)C#N
C     -0.02630141     1.57758770     0.01125539
C     -0.04383547     0.03803775     0.00224449
C     -1.38314214    -0.52665538     0.01264565
C     -2.50153373    -0.98432047     0.02111027
C     -3.82613742    -1.52548184     0.03067072
O     -4.10499970    -2.70307918     0.02733786
C     -4.89152987    -0.50233875     0.04564935
N     -5.73083596     0.29292823     0.05741104
H      1.00568049     1.93775363     0.00286360
H     -0.54004085     1.97799003    -0.86609419
H     -0.52194948     1.96740739     0.90364901
H      0.48503260    -0.34353497    -0.88076749
H      0.50294700    -0.35398586     0.86960779
      12
Molecule       9118 -1302.94748375   OCC#CC(=O)C#C
O     -0.03362764     1.47779115     0.01057309
C     -0.01577827     0.06041319     0.00216250
C     -1.37690241    -0.45264715     0.01243958
C     -2.49204086    -0.91372978     0.02056617
C     -3.81947861    -1.47975039     0.03034335
O     -4.02708612    -2.67769710     0.02611955
C     -4.89128202    -0.50360604     0.04577249
C     -5.78629422     0.30067474     0.05864733
H      0.88084856     1.77876838     0.00442567
H      0.49577925    -0.33812388    -0.88957094
H      0.51306133    -0.34841577     0.87902056
H     -6.57987787     1.00788373     0.07046684
      11
Molecule       9119 -1215.07294024   OCC#CC(=O)C#N
O     -0.05606430     1.47836233     0.01093241
C     -0.01904727     0.06504197     0.00227469
C     -1.37506105    -0.46251525     0.01254288
C     -2.48650309    -0.93315611     0.02070392
C     -3.80363400    -1.49597062     0.03036529
O     -4.05313217    -2.67983643     0.02617305
C     -4.88779701    -0.49575108     0.04611827
N     -5.74795551     0.27668255     0.05850225
H      0.85309429     1.79524667     0.00448684
H      0.49285180    -0.33307265    -0.88967633
H      0.51031452    -0.34346285     0.87919968
      14
Molecule       9120 -1470.66695961   CCC#CC(=O)C=O
C     -0.13287617     1.60107318    -0.24537334
C     -0.04182452     0.06619201    -0.17130305
C      0.74108338    -0.51998848    -1.24744227
C      1.39440686    -0.99133417    -2.14787789
C      2.17141175    -1.54015011    -3.22035187
O      2.39406311    -2.72210623    -3.38936024
C      2.76301493    -0.54097396    -4.22818544
O      2.61551342     0.64847278    -4.17108328
H      0.86097105     2.05225323    -0.19275012
H     -0.59885674     1.91793259    -1.18160390
H     -0.73154824     1.98136674     0.58677367
H      0.39744767    -0.24180451     0.78650146
H     -1.04700239    -0.37471748    -0.19192786
H      3.34654013    -1.05723229    -5.01954787
      12
Molecule       9121 -1274.00862957   OCC#CC(=O)C=O
O     -0.09653753     1.48305495     0.00991596
C     -0.02582119     0.06875223     0.00301722
C     -1.36854117    -0.49126039     0.01238156
C     -2.46720874    -0.99341728     0.01972929
C     -3.80371909    -1.53159012     0.02934622
O     -4.07167732    -2.70987143     0.02673760
C     -4.91700813    -0.45171553     0.04432715
O     -6.07830833    -0.74335615     0.05351722
H      0.80524065     1.82026477     0.00575451
H      0.49890365    -0.31444443    -0.88780726
H      0.51455078    -0.32229766     0.88096123
H     -4.55213926     0.59792708     0.04576314
      18
Molecule       9122 -1785.06551883   CCC#CC(=O)CC
C     -0.02921458     1.58816925     0.01659886
C      0.02062732     0.05034963    -0.02304194
C      0.68907494    -0.48140028    -1.20271022
C      1.24338884    -0.92188173    -2.18130396
C      1.91008685    -1.44526346    -3.35830397
O      2.02410202    -2.63770276    -3.55365559
C      2.45034376    -0.39653423    -4.31985130
C      3.14166255    -0.99581884    -5.54138446
H      0.97906473     2.01053149     0.01225569
H     -0.56539381     1.98267906    -0.85052016
H     -0.54105657     1.92655779     0.92187597
H      0.53025674    -0.33064814     0.87140717
H     -0.99727394    -0.35833054     0.01870833
H      1.61094016     0.25108784    -4.60729890
H      3.12754783     0.25487818    -3.75089640
H      2.45337955    -1.62672197    -6.10944103
H      3.51173483    -0.20499983    -6.19980987
H      3.98567895    -1.62320727    -5.24394462
      16
Molecule       9123 -1591.72608637   CCC#CC(=O)CO
C     -0.02538602     1.57598470     0.01081402
C     -0.05699230     0.03710805     0.00302914
C     -1.40357112    -0.51727859     0.01256713
C     -2.52180307    -0.97348273     0.02049291
C     -3.85964194    -1.53455920     0.02991161
O     -4.07399205    -2.72367429     0.02478258
C     -4.96541996    -0.48397855     0.04684575
O     -6.21597142    -1.11564120     0.05498363
H      1.00845604     1.93226078     0.00314011
H     -0.53579092     1.98031079    -0.86725600
H     -0.51945627     1.97102409     0.90235123
H      0.47368501    -0.34381918    -0.87900919
H      0.48983991    -0.35299376     0.87108055
H     -4.79553943     0.15284165     0.93257059
H     -4.81243802     0.16353539    -0.83419348
H     -6.89387506    -0.43390867     0.06557288
      17
Molecule       9124 -1675.73266152   CCC#CC(=O)NC
C     -0.13846691     1.56337075    -0.02491143
C      0.10404876     0.04379093     0.01360615
C      0.79005656    -0.46420247    -1.16745738
C      1.35810043    -0.87702020    -2.14803865
C      2.04066355    -1.44195421    -3.30244018
O      2.29864696    -2.62930733    -3.40111838
N      2.35789277    -0.51164863    -4.25256140
C      3.04018069    -0.85603412    -5.48282374
H      0.80751758     2.10689567    -0.09591498
H     -0.75294740     1.83781820    -0.88656214
H     -0.65449537     1.88771188     0.88317041
H      0.69094305    -0.21674442     0.90365668
H     -0.85274657    -0.48292171     0.12147650
H      2.10077065     0.44527820    -4.07571952
H      2.43073781    -0.60993471    -6.35978452
H      4.00058588    -0.33476684    -5.56618599
H      3.21946219    -1.93148711    -5.46457943
      16
Molecule       9125 -1608.05764781   CCC#CC(=O)OC
C     -0.02922228     1.58349165     0.01745654
C      0.03151187     0.04671704    -0.04652821
C      0.70798785    -0.45718796    -1.23337502
C      1.27143501    -0.85345895    -2.22260494
C      1.93023279    -1.41225274    -3.37658231
O      2.06830554    -2.59272700    -3.58856286
O      2.37677487    -0.43912303    -4.19675652
C      3.04748312    -0.90601217    -5.37452021
H      0.97610210     2.01244115     0.02264282
H     -0.56504109     1.98766893    -0.84523757
H     -0.54635475     1.90276194     0.92664255
H      0.54176795    -0.34576445     0.84244806
H     -0.98332217    -0.37028112    -0.01639595
H      3.92683514    -1.49845058    -5.10913767
H      2.37941901    -1.52341450    -5.98046447
H      3.34038478    -0.00930201    -5.92035936
      16
Molecule       9126 -1591.37342605   CCC(=O)C#CCO
C      0.09295603     1.49533545     0.00851976
C     -0.07783798    -0.02130081     0.00246500
C     -1.53452419    -0.46044400     0.01404852
O     -2.46175079     0.32110743     0.02741337
C     -1.74714813    -1.89623727     0.00810336
C     -1.91586939    -3.09127821     0.00321498
C     -2.09652819    -4.53548814    -0.00243210
O     -3.47882471    -4.85088049     0.00920971
H      1.15344389     1.76171739     0.00009579
H     -0.38532348     1.94545613    -0.86492485
H     -0.36914742     1.93658597     0.89509216
H      0.39815198    -0.47875945    -0.87556202
H      0.41450195    -0.48748768     0.86679662
H     -1.59266757    -4.94515297    -0.89370056
H     -1.57568683    -4.95426804     0.87474401
H     -3.55698081    -5.81045798     0.00418655
      15
Molecule       9127 -1481.86486608   CNC(=O)C#CCO
C      0.05389418     1.42399166    -0.04310595
N     -0.08591809    -0.01747737    -0.08565524
C     -1.26884811    -0.64754281     0.17962954
O     -2.30062378    -0.06998195     0.47195320
C     -1.18427063    -2.09792756     0.07979354
C     -1.16487471    -3.30074608     0.00987531
C     -1.11308582    -4.75387039    -0.08164348
O     -2.38919057    -5.29933465     0.21100917
H      0.79146047     1.73071266     0.70696923
H      0.35672631     1.82368591    -1.01738332
H     -0.91893887     1.83742951     0.22449125
H      0.71005584    -0.58824200    -0.31787504
H     -0.77686785    -5.02971535    -1.09498023
H     -0.34450099    -5.12213945     0.61810067
H     -2.31721999    -6.25680265     0.14119805
      14
Molecule       9128 -1414.23503306   COC(=O)C#CCO
C     -0.04886815     1.33915584     0.07058673
O      0.02139958    -0.09031413    -0.02696303
C      0.64799441    -0.55141518    -1.12689051
O      1.12558994     0.14904138    -1.98493439
C      0.66968956    -1.99400619    -1.13815910
C      0.72211734    -3.19515793    -1.20818078
C      0.76125663    -4.64973726    -1.24928306
O      1.42706216    -5.08138053    -2.42421292
H      0.95373319     1.77344458     0.09431151
H     -0.59282820     1.75710112    -0.78017929
H     -0.57736045     1.54338058     1.00144015
H      1.26732730    -5.00860961    -0.33788061
H     -0.27426928    -5.02561966    -1.20525025
H      1.43367866    -6.04403172    -2.41589288
      14
Molecule       9129 -1398.52031343   OCC#CC(=O)CO
O     -0.08131549     1.48542910     0.01165521
C     -0.04001019     0.06708631     0.00242206
C     -1.39423777    -0.46574379     0.01255147
C     -2.50248110    -0.94261811     0.02052354
C     -3.83746127    -1.51242982     0.03032069
O     -4.03755518    -2.70367624     0.02581022
C     -4.94802151    -0.46836793     0.04664084
O     -6.19331948    -1.10964083     0.05508404
H      0.82827758     1.80078169     0.00612093
H      0.47912545    -0.32018099    -0.88963287
H      0.49675320    -0.33121695     0.87903865
H     -4.78150449     0.17000081     0.93171270
H     -4.79844053     0.17959835    -0.83448077
H     -6.87644579    -0.43307554     0.06623671
      16
Molecule       9130 -1609.15641689   CC(C#C)C#CCO
C      0.01271833     1.46362753    -0.12502188
C     -0.03403677    -0.07350575     0.06920588
C      0.71016235    -0.47763544     1.26797817
C      1.33607934    -0.78578113     2.24565180
C     -1.41731272    -0.56188142     0.10142277
C     -2.56302592    -0.93235345     0.10828152
C     -3.93171080    -1.44835331     0.13886069
O     -4.06315052    -2.73925476    -0.43999017
H      1.05066672     1.79975474    -0.18544218
H     -0.50854439     1.73766154    -1.04535347
H     -0.47028199     1.96617748     0.71571324
H      0.46155646    -0.53034017    -0.79990290
H      1.88377509    -1.06773504     3.11060159
H     -4.30024435    -1.43451132     1.17712937
H     -4.59438818    -0.79465287    -0.43912089
H     -3.40898444    -3.30883782    -0.02175089
      15
Molecule       9131 -1526.55483545   CC(C#N)C#CCO
C     -0.15871670     1.45189266     0.05177514
C      0.03861860    -0.08462399     0.02539846
C      0.68888006    -0.50000196    -1.23058011
N      1.18671190    -0.81156817    -2.22515049
C      0.79004447    -0.56298311     1.18721199
C      1.39673376    -0.92550784     2.16133568
C      2.13963940    -1.42915610     3.31841832
O      1.71071373    -2.71020852     3.75060891
H      0.80737248     1.95985256     0.03171934
H     -0.74486982     1.77103998    -0.81305994
H     -0.68494311     1.73166453     0.96664939
H     -0.95407145    -0.55558493     0.03354282
H      3.21615436    -1.41785277     3.08602597
H      1.99441937    -0.76068273     4.17405205
H      1.77785909    -3.30881973     2.99912694
      18
Molecule       9132 -1800.14833643   CCC#CC(C)C#C
C      0.13565763     1.45777333    -0.39548696
C     -0.01814438     0.11126656     0.33501865
C     -1.38051849    -0.41061681     0.29338401
C     -2.51389246    -0.81466656     0.25327881
C     -3.88386147    -1.33788073     0.19191016
C     -3.90028200    -2.83230375    -0.21810731
C     -4.59717952    -1.13344727     1.45856135
C     -5.19846134    -0.99049284     2.48855345
H      1.17033087     1.80836729    -0.33556658
H     -0.13490549     1.36081491    -1.45045608
H     -0.51255407     2.21709526     0.05010148
H      0.66738745    -0.62473280    -0.10450750
H      0.29341029     0.22420730     1.38135493
H     -4.42531136    -0.77819980    -0.58507492
H     -4.93050524    -3.18905985    -0.29478175
H     -3.40377474    -2.95755160    -1.18350012
H     -3.37507154    -3.43422108     0.52669419
H     -5.72250008    -0.85247404     3.40161241
      17
Molecule       9133 -1718.00420939   CCC#CC(C)C#N
C      0.04700765     1.55169160    -0.16031156
C     -0.00906001     0.04587140     0.15591769
C     -1.36704426    -0.48801580     0.15505501
C     -2.49806251    -0.89914994     0.15454977
C     -3.86133450    -1.43355693     0.14277412
C     -3.89029286    -2.96120635    -0.11275084
C     -4.56484349    -1.11089241     1.39753593
N     -5.13276627    -0.87476906     2.37530059
H      1.08262288     1.90331709    -0.14603734
H     -0.37379365     1.75797330    -1.14804330
H     -0.52247645     2.12439403     0.57625766
H      0.59661132    -0.50763506    -0.57281971
H      0.44947886    -0.14284779     1.13471764
H     -4.42636710    -0.94399154    -0.66269428
H     -3.35279130    -3.48868771     0.67766435
H     -4.92146702    -3.32134783    -0.14158853
H     -3.40764380    -3.17520515    -1.06863899
      16
Molecule       9134 -1592.97043765   CCC#CC(N)C#N
C     -0.66613511     1.17845720    -0.15457947
C      0.57681281     0.30339003     0.09008480
C      1.04532790    -0.37367078    -1.11386428
C      1.41569152    -0.92400768    -2.11752692
C      1.86666223    -1.59065324    -3.33943001
N      1.23223843    -2.90713897    -3.49028311
C      1.65454069    -0.70158811    -4.51315604
N      1.47934030    -0.06291031    -5.46058030
H     -0.45648267     1.95299142    -0.89678155
H     -1.50029179     0.57502402    -0.52211551
H     -0.97500979     1.66450153     0.77521241
H      1.39024552     0.91989839     0.49285438
H      0.35706678    -0.44698389     0.85991307
H      2.94983747    -1.76182138    -3.27137518
H      0.22455970    -2.78849737    -3.54457003
H      1.52932042    -3.32561594    -4.36783799
      16
Molecule       9135 -1610.40516074   CCC#CC(O)C#C
C      0.17449435     1.24214399     0.58903933
C     -0.20329009     0.26678315    -0.54056683
C     -1.46716666    -0.42279864    -0.30609381
C     -2.51535489    -0.97860519    -0.09932419
C     -3.77458865    -1.68803859     0.16347021
O     -3.56293937    -3.00459474     0.66851552
C     -4.64931210    -0.89837134     1.04563501
C     -5.36398398    -0.27688530     1.78462328
H      1.12565575     1.73355435     0.36442155
H     -0.59225661     2.01184123     0.71017382
H      0.27551106     0.71420948     1.54108932
H     -0.26260365     0.80981171    -1.49244610
H      0.59367985    -0.47682534    -0.66882829
H     -4.29780048    -1.84778796    -0.78831004
H     -3.08025373    -2.91501466     1.49852497
H     -5.99859475     0.27618561     2.43227341
      15
Molecule       9136 -1526.98154189   CCC#CC(O)C#N
C      0.13986643     1.26198326     0.59371154
C     -0.18605530     0.23928489    -0.51013994
C     -1.45545130    -0.44654029    -0.29940869
C     -2.50985552    -0.99712129    -0.11288650
C     -3.77266557    -1.69669250     0.13038446
O     -3.61016800    -2.97875169     0.71078029
C     -4.67680038    -0.85147458     0.95265005
N     -5.38218972    -0.21195967     1.60652972
H      1.09714097     1.74813810     0.38607425
H     -0.63386911     2.03172849     0.65146805
H      0.20518267     0.77420573     1.56979309
H     -0.21101013     0.74046041    -1.48588087
H      0.61557478    -0.50718532    -0.57521519
H     -4.28329646    -1.88091449    -0.82304014
H     -3.06183147    -2.87673875     1.49789111
      14
Molecule       9137 -1401.11694761   NC(C#N)C#CCO
N     -0.08634823     1.46418945     0.04244720
C      0.04541300     0.00254791     0.02617167
C      0.73413805    -0.51478803    -1.18655451
N      1.25553174    -0.86547874    -2.15669551
C      0.73031415    -0.47286791     1.23018221
C      1.29383611    -0.85820810     2.22059080
C      1.99710504    -1.37342863     3.39815097
O      1.92883115    -2.78437081     3.51731255
H      0.83766581     1.88660986     0.05002523
H     -0.54681281     1.77024311    -0.81036332
H     -0.97109456    -0.41345694     0.01069957
H      3.03856721    -1.01563997     3.38135532
H      1.53878723    -0.97207566     4.30844323
H      2.27964830    -3.16466007     2.70489077
      14
Molecule       9138 -1417.23766587   OCC#CC(O)C#C
O      0.29943818     0.85452084     0.81183785
C     -0.16214182     0.30426198    -0.41450283
C     -1.44211001    -0.35959179    -0.20425588
C     -2.50085560    -0.91224078    -0.05835697
C     -3.77260428    -1.62061844     0.14049765
O     -3.58457392    -2.98436870     0.50713746
C     -4.62637642    -0.90448071     1.10085508
C     -5.32475834    -0.34583085     1.90249914
H      1.14104446     1.28667059     0.63372092
H     -0.29069283     1.08447218    -1.18248607
H      0.55521552    -0.42705904    -0.82151047
H     -4.29879125    -1.67041546    -0.82178343
H     -3.11042821    -2.99011382     1.34701923
H     -5.94234660     0.15414518     2.60734381
      13
Molecule       9139 -1334.99815739   OCC#CC(O)C#N
O      0.43757689     0.74019172    -0.85849658
C      0.02651436     0.09431464     0.33349114
C     -1.35492978    -0.38989777     0.29163177
C     -2.50473325    -0.74405379     0.24226679
C     -3.88650361    -1.22573203     0.17143535
O     -4.04210607    -2.40240244    -0.59819332
C     -4.43315407    -1.40237715     1.54115766
N     -4.86512384    -1.56170921     2.60033495
H     -0.16980952     1.46895619    -1.02411836
H      0.70931508    -0.75147151     0.46852934
H      0.14788707     0.74296966     1.21528253
H     -4.50939376    -0.47446956    -0.32997299
H     -3.42533753    -3.06262917    -0.25971971
      16
Molecule       9140 -1586.46253695   CC(C=O)C#CCO
C      0.02769963     1.51571656     0.07826551
C     -0.05314595    -0.02368043    -0.06597712
C      0.70540117    -0.66440703     1.10196600
O      1.78024204    -1.18905039     0.99892408
C     -1.43251377    -0.49768139    -0.06830678
C     -2.57088027    -0.89073713    -0.01263993
C     -3.93530506    -1.41966043     0.00803220
O     -4.00852883    -2.78361138     0.39553710
H      1.07003924     1.84321934     0.03719875
H     -0.52673910     1.99724070    -0.73042850
H     -0.40738834     1.83995287     1.02816584
H      0.46380827    -0.32890399    -0.98246094
H      0.17784068    -0.58227517     2.07823632
H     -4.54070795    -0.87071204     0.73775426
H     -4.40082496    -1.25442793    -0.97695322
H     -3.40545150    -3.27802391    -0.16943059
      18
Molecule       9141 -1777.71550042   CCC#CC(C)C=O
C      0.06476949     1.55703066    -0.12828973
C     -0.00167977     0.04240097     0.14028744
C     -1.36135965    -0.48690027     0.10408868
C     -2.49259458    -0.89966183     0.05016112
C     -3.86335513    -1.40110310     0.04804934
C     -3.92024406    -2.94256198    -0.07721900
C     -4.55443662    -0.98862518     1.35092834
O     -5.63309624    -0.46391355     1.40981373
H      1.10118602     1.90507764    -0.09005381
H     -0.34313082     1.79484137    -1.11432041
H     -0.51283308     2.10961630     0.61749736
H      0.61356611    -0.48912962    -0.59706740
H      0.44599563    -0.17732932     1.11800201
H     -4.43850065    -0.95034245    -0.76847057
H     -4.95902234    -3.28234186    -0.11590903
H     -3.40904830    -3.26234402    -0.98818387
H     -3.42480042    -3.41944507     0.77382783
H     -3.96919650    -1.23780516     2.26478813
      16
Molecule       9142 -1590.74779911   CCC#CC(O)C=O
C     -0.57128582     1.39613444     0.10903335
C      0.47283069     0.29178513    -0.13723263
C      1.06048998    -0.22836589     1.09230621
C      1.51495867    -0.64691642     2.12679945
C      2.10736213    -1.16976015     3.36282704
O      1.45696325    -2.30396088     3.86936190
C      3.57842742    -1.48739064     3.07200365
O      4.02074334    -2.59566486     3.23326986
H     -0.12253302     2.24715648     0.62831949
H     -0.98151098     1.74912575    -0.84155432
H     -1.39442192     1.02154408     0.72300163
H      0.01181672    -0.53644411    -0.69007389
H      1.27213954     0.67600796    -0.78381824
H      2.10134787    -0.36992289     4.12440698
H      2.10108225    -3.02585611     3.78644688
H      4.19070097    -0.64765393     2.69192335
      14
Molecule       9143 -1397.61858232   OCC#CC(O)C=O
O      0.09938242     1.08323687     0.88519459
C     -0.05839223     0.17678218    -0.19778864
C     -1.35304851    -0.48436727    -0.09762161
C     -2.41103136    -1.05511663    -0.03637568
C     -3.71705667    -1.71240351     0.06534813
O     -3.65588244    -3.03101312     0.53425371
C     -4.59977933    -0.85950094     0.98681526
O     -5.10558969    -1.33343562     1.97065798
H      0.97178801     1.48173215     0.80203549
H      0.00473514     0.69563755    -1.16824781
H      0.72906790    -0.59422425    -0.19715269
H     -4.19684453    -1.69376756    -0.92962807
H     -4.11451363    -3.01950310     1.39032251
H     -4.72613898     0.20030065     0.69705326
      18
Molecule       9144 -1706.86654382   CC(CO)C#CCO
C      0.10419465     1.48186581     0.12883559
C     -0.03408945    -0.04280385    -0.04861077
C     -1.50777496    -0.48323032    -0.03021217
O     -2.04273642    -0.13279911     1.23582245
C      0.61529077    -0.50747117    -1.27249201
C      1.12282478    -0.87717856    -2.30160527
C      1.78923550    -1.35784709    -3.51152107
O      2.15713873    -2.73009458    -3.45169792
H      1.15608878     1.77129619     0.19257349
H     -0.34180784     2.00851591    -0.72085803
H     -0.40868630     1.79294458     1.04094405
H      0.44647825    -0.53196170     0.81003350
H     -2.04401717     0.01736388    -0.85133556
H     -1.56376409    -1.56721943    -0.20575532
H     -2.97755020    -0.35648151     1.24173999
H      1.11912306    -1.26886443    -4.37399596
H      2.66226628    -0.71949062    -3.72347113
H      2.64018824    -2.86035193    -2.62904999
      22
Molecule       9145 -2085.61996414   CCC#CC(C)CC
C      0.17075259     1.41692385    -0.44697178
C     -0.04646734     0.16700352     0.42558583
C     -1.40095273    -0.36947094     0.32996889
C     -2.52649530    -0.78843959     0.22703946
C     -3.88672103    -1.32149465     0.13153400
C     -3.86234590    -2.78535721    -0.35408909
C     -4.63139117    -1.14950683     1.47901758
C     -6.12137601    -1.49751673     1.42159064
H      1.19670146     1.78326309    -0.34339109
H     -0.00974246     1.19008460    -1.50130356
H     -0.51309692     2.21815068    -0.15376510
H      0.67550918    -0.60827901     0.13757533
H      0.17783973     0.40997574     1.47245855
H     -4.43040897    -0.72929045    -0.61999135
H     -3.36262198    -3.42487566     0.38067319
H     -4.87527478    -3.16626165    -0.51133006
H     -3.31753474    -2.86880912    -1.29804713
H     -4.12919048    -1.76427158     2.23615806
H     -4.51261910    -0.10949345     1.80183431
H     -6.60372960    -1.28814669     2.38140273
H     -6.63735425    -0.90623834     0.65628347
H     -6.29012923    -2.55452304     1.19497478
      20
Molecule       9146 -1897.65264025   CCC#CC(C)CO
C      0.13089451     1.43519963    -0.42222722
C     -0.05628720     0.14674408     0.39968909
C     -1.41370445    -0.38586315     0.32858383
C     -2.54152108    -0.80238850     0.24463508
C     -3.90243227    -1.33170527     0.16975331
C     -3.92389791    -2.79905648    -0.29998243
C     -4.60933735    -1.16423248     1.52509715
O     -5.96204541    -1.55988286     1.35831898
H      1.16036153     1.79658250    -0.33866552
H     -0.08738147     1.25646905    -1.47859695
H     -0.54098947     2.22202861    -0.06864488
H      0.65344522    -0.61488529     0.05138806
H      0.20501720     0.34133938     1.44803905
H     -4.47490854    -0.73341488    -0.55279852
H     -3.34603014    -3.42834630     0.38462728
H     -4.95265806    -3.16412808    -0.32629726
H     -3.48507649    -2.89258432    -1.29657807
H     -4.09596008    -1.78192594     2.27843382
H     -4.53392342    -0.11480849     1.84506193
H     -6.39745406    -1.51457487     2.21400764
      20
Molecule       9147 -1890.67034239   CCC#CC(C)OC
C      0.12999855     1.48339383    -0.26008259
C     -0.02039908     0.06065911     0.30851742
C     -1.38779576    -0.44421409     0.24225989
C     -2.52645515    -0.83211990     0.18764973
C     -3.89561233    -1.33858100     0.09667536
C     -3.91215655    -2.84541392    -0.21060715
O     -4.56035072    -1.03959461     1.32294480
C     -5.96571287    -1.02484154     1.22649085
H      1.16915214     1.81736788    -0.18373060
H     -0.16565065     1.51469944    -1.31233011
H     -0.50071463     2.18839544     0.28801182
H      0.64647305    -0.62365787    -0.23179692
H      0.31732633     0.04519137     1.35275801
H     -4.41100348    -0.80723081    -0.72254636
H     -4.93750218    -3.21226007    -0.31159231
H     -3.38357811    -3.04554790    -1.14661510
H     -3.41770576    -3.39254521     0.59579696
H     -6.34675773    -0.69923865     2.19757106
H     -6.31389108    -0.31875351     0.45569526
H     -6.39072270    -2.01442363     1.00221205
      20
Molecule       9148 -1899.07708675   CCC#CC(O)CC
C      0.30716931     1.27090879     0.58316044
C     -0.41772915     0.27692307    -0.34258485
C      0.39720531    -0.15232647    -1.47465465
C      1.09940024    -0.48105509    -2.39784213
C      1.91630244    -0.93889996    -3.52503605
O      2.64892543    -2.12208117    -3.19880425
C      1.06611533    -1.12750868    -4.79772099
C      1.90643694    -1.53999871    -6.00700913
H      1.21718339     0.82561861     0.99394069
H      0.59149002     2.17389555     0.03627732
H     -0.34217387     1.56087561     1.41461390
H     -0.72595848    -0.60417819     0.23503148
H     -1.34591730     0.72998871    -0.71417774
H      2.69170262    -0.19053706    -3.73618317
H      2.02509568    -2.73981147    -2.80145976
H      0.29815988    -1.88313943    -4.58762298
H      0.53217493    -0.19108050    -4.99683663
H      2.63101243    -0.76052381    -6.26841553
H      2.46484518    -2.45450257    -5.79232252
H      1.27493749    -1.71579301    -6.88284910
      18
Molecule       9149 -1712.33089628   CCC#CC(O)CO
C      0.04926088     1.48824834     0.13940685
C     -0.03657819    -0.02412491    -0.13846368
C     -1.40140122    -0.53665539    -0.07527394
C     -2.53830043    -0.93593491    -0.03843213
C     -3.90605049    -1.43000302     0.07709806
O     -3.96452985    -2.85704148     0.23189938
C     -4.66165194    -0.77551784     1.24903354
O     -5.95097761    -1.32800764     1.36534179
H      1.08812328     1.82567117     0.08202998
H     -0.53728591     2.05122612    -0.59136811
H     -0.33600600     1.72326860     1.13514502
H      0.38856668    -0.24167258    -1.12643736
H      0.58676327    -0.56537008     0.58466453
H     -4.46835974    -1.22960579    -0.84249012
H     -3.25652228    -3.10628367     0.83716188
H     -4.06692094    -0.91025484     2.16878597
H     -4.76874724     0.29958356     1.07451954
H     -5.82843294    -2.28195107     1.26880157
      20
Molecule       9150 -1892.90804116   CCC(C)C#CCO
C      0.01616608     1.48272898     0.24230282
C      0.11709269    -0.03596497     0.07613004
C      0.67462791    -0.48739000    -1.29674181
C      2.13335906    -0.04089389    -1.52751432
C      0.56014516    -1.93851058    -1.44494356
C      0.48660834    -3.13637222    -1.54550798
C      0.36812053    -4.58246362    -1.67894505
O      1.65770129    -5.18096134    -1.59610582
H      0.99718725     1.96657804     0.22035736
H     -0.59363080     1.92899853    -0.55172469
H     -0.45115731     1.73524326     1.19907186
H      0.74822598    -0.46162980     0.86572939
H     -0.87524844    -0.48221174     0.20362218
H      0.05374865    -0.01879614    -2.07501343
H      2.78813008    -0.45623463    -0.75508765
H      2.49451950    -0.39051355    -2.49791069
H      2.21733999     1.04894178    -1.50424673
H     -0.29721546    -4.96529274    -0.88741562
H     -0.11657963    -4.81829535    -2.64083491
H      1.53703985    -6.13159849    -1.68826271
      18
Molecule       9151 -1708.07512706   CCC(O)C#CCO
C     -0.05945616     1.55732085     0.07945057
C     -0.04772634     0.02868554     0.12229232
C     -1.45020133    -0.57659777    -0.09052347
O     -2.03063690    -0.15723371    -1.32580238
C     -1.42368873    -2.03694959     0.02912988
C     -1.36564849    -3.23929589     0.10034903
C     -1.37222770    -4.69950866     0.18258245
O     -2.52371679    -5.22797094     0.82430900
H      0.95258994     1.95954324     0.18157307
H     -0.48084649     1.91306612    -0.86398235
H     -0.66705780     1.96962088     0.89273593
H      0.62028488    -0.37269378    -0.65085876
H      0.34004367    -0.33034333     1.08243658
H     -2.12240146    -0.17015322     0.67638682
H     -1.56927695    -0.62486059    -2.03113621
H     -1.24852661    -5.11769606    -0.82967825
H     -0.51664438    -5.04767603     0.77205915
H     -3.29452832    -4.83075874     0.40551840
      18
Molecule       9152 -1697.80718962   COC(C)C#CCO
C      0.11453630     1.26915028     0.30581612
O      0.00901213    -0.11477825     0.06168196
C      0.55966310    -0.52890970    -1.18597309
C      2.09384146    -0.62713949    -1.13744643
C     -0.03344655    -1.81830546    -1.53762229
C     -0.48544874    -2.88934415    -1.84755547
C     -1.06944496    -4.17096467    -2.21859952
O     -0.08688985    -5.19543762    -2.12098339
H      1.15496636     1.60436683     0.42768641
H     -0.34556358     1.86117034    -0.50141772
H     -0.42246548     1.46807946     1.23639439
H      0.27754779     0.20673994    -1.95946664
H      2.53782361     0.34600084    -0.91037698
H      2.39429328    -1.34326933    -0.36895180
H      2.48145272    -0.96441642    -2.10239213
H     -1.92634531    -4.37438732    -1.55578277
H     -1.47047461    -4.10062257    -3.24317593
H     -0.51415157    -6.02473310    -2.35858517
      16
Molecule       9153 -1521.17833432   OCC#CC(O)CO
O      0.36396600     0.78749689     0.81395386
C     -0.08686040     0.13739143    -0.36483910
C     -1.41321168    -0.46525946    -0.23222664
C     -2.51929805    -0.93136102    -0.11759462
C     -3.84714402    -1.49830087     0.08723388
O     -3.80301366    -2.84044888     0.59166125
C     -4.70142294    -0.63725977     1.03835663
O     -5.94849438    -1.24975510     1.25668756
H     -0.30557953     1.43293927     1.06377887
H     -0.08761228     0.82041553    -1.22922346
H      0.65549185    -0.63928160    -0.57919034
H     -4.37929570    -1.57727461    -0.86798915
H     -3.10563518    -2.87484732     1.25687784
H     -4.14080270    -0.48854973     1.97718752
H     -4.88155235     0.34710611     0.59527501
H     -5.75216999    -2.18268852     1.41606284
      14
Molecule       9154 -1505.61358945   CCC(=O)C#CC#C
C     -0.06356834     1.51315997     0.10088498
C      0.03640024    -0.00183126    -0.05585023
C      0.76172361    -0.42678467    -1.32114923
O      1.21630619     0.35683533    -2.12762154
C      0.88294883    -1.86119939    -1.51520949
C      0.98593501    -3.05875181    -1.68006574
C      1.09976745    -4.39939470    -1.86210050
C      1.20027148    -5.59212482    -2.02274949
H      0.92894796     1.96934996     0.13369766
H     -0.59940822     1.95892295    -0.74079691
H     -0.59300131     1.76645548     1.02324294
H      0.55720330    -0.46371945     0.79407351
H     -0.95541379    -0.47414038    -0.06959367
H      1.28950147    -6.64098628    -2.16557429
      13
Molecule       9155 -1415.97072425   CCC(=O)C#CC#N
C     -0.05988363     1.51930274     0.09743347
C      0.03354152     0.00309969    -0.05193086
C      0.75551404    -0.42866755    -1.31149404
O      1.21915218     0.33206037    -2.13004490
C      0.87211970    -1.87388935    -1.50207518
C      0.97485651    -3.06768103    -1.67051651
C      1.08817911    -4.41515027    -1.85613184
N      1.18177279    -5.56270293    -2.00926006
H      0.93440566     1.97137478     0.12959345
H     -0.59501837     1.96331716    -0.74547278
H     -0.58835975     1.77648818     1.01876950
H      0.55265890    -0.45889033     0.79937684
H     -0.95969352    -0.46696277    -0.06470475
      13
Molecule       9156 -1396.51291064   CNC(=O)C#CC#C
C      0.04674533     1.45301257     0.09851657
N      0.15573177     0.01147136    -0.00978344
C      0.40158166    -0.61732146    -1.19472177
O      0.55178678    -0.04782432    -2.26124599
C      0.47186415    -2.06733401    -1.07728613
C      0.54345113    -3.27647860    -1.05381217
C      0.62166502    -4.63245003    -1.01562567
C      0.69077631    -5.83739117    -0.97945064
H      0.81004084     1.85825502     0.77170043
H      0.19395876     1.86794061    -0.89887896
H     -0.94137047     1.74865441     0.46760762
H      0.04821300    -0.55896826     0.81310894
H      0.75206709    -6.89734268    -0.95047428
      12
Molecule       9157 -1307.46994450   CNC(=O)C#CC#N
C      0.02381159     1.46101044     0.09629178
N     -0.08089358     0.01354101     0.13458937
C     -1.21222946    -0.64481694    -0.23058274
O     -2.23894382    -0.12198804    -0.62031200
C     -1.10317071    -2.09958738    -0.11637734
C     -1.09296468    -3.30642902    -0.04995778
C     -1.06508265    -4.66891970     0.03080216
N     -1.03313899    -5.82770877     0.10239428
H      0.82093959     1.77796331    -0.58395496
H     -0.92890114     1.85121342    -0.26168284
H      0.22650166     1.86545968     1.09327303
H      0.70826868    -0.53233665     0.44177574
      12
Molecule       9158 -1328.04723500   COC(=O)C#CC#C
C     -0.04167313     1.36351750     0.05986868
O      0.01425672    -0.06932468    -0.01122155
C      0.62934956    -0.55814163    -1.10159441
O      1.11297369     0.11257464    -1.98007526
C      0.63706128    -2.00164705    -1.08646381
C      0.68974873    -3.20922168    -1.15657266
C      0.73978758    -4.56473950    -1.21895756
C      0.78522527    -5.76992956    -1.27628525
H      0.96581042     1.78654952     0.07208533
H     -0.58471071     1.76919608    -0.79723979
H     -0.56477993     1.58923815     0.98846625
H      0.82427440    -6.83038750    -1.32494998
      11
Molecule       9159 -1238.21486195   COC(=O)C#CC#N
C     -0.04401143     1.36582053     0.06567314
O      0.01941920    -0.06979555    -0.01842062
C      0.63145099    -0.54667672    -1.10689727
O      1.11660012     0.11097159    -1.99115045
C      0.64219900    -1.99865105    -1.09614135
C      0.69632885    -3.20279827    -1.16837308
C      0.74888920    -4.56531481    -1.23450484
N      0.79257102    -5.72447591    -1.28890416
H      0.96253405     1.78993927     0.07906393
H     -0.59196568     1.77202412    -0.78751540
H     -0.56586803     1.57831206     0.99741855
      12
Molecule       9160 -1311.99868033   OCC(=O)C#CC#C
O      0.04929021     1.39114829     0.00919568
C     -0.02110757    -0.00639759     0.00224397
C     -1.48077203    -0.44094575     0.01376722
O     -2.41282140     0.32686821     0.02683198
C     -1.66567729    -1.88196643     0.00773059
C     -1.85036340    -3.08085866     0.00316360
C     -2.04616611    -4.42431266    -0.00223544
C     -2.22087332    -5.61918502    -0.00732681
H      0.97692794     1.64439908     0.00149255
H      0.44671565    -0.46214782    -0.88820847
H      0.46352977    -0.47177684     0.87861585
H     -2.37514652    -6.67026757    -0.01156081
      11
Molecule       9161 -1222.11296897   OCC(=O)C#CC#N
O      0.04118146     1.39516285     0.00935196
C     -0.01681915    -0.00008054     0.00222764
C     -1.47102232    -0.44050910     0.01365079
O     -2.41624268     0.30649641     0.02651724
C     -1.65334262    -1.89138337     0.00775972
C     -1.84085905    -3.08650739     0.00332619
C     -2.04024268    -4.43686835    -0.00199809
N     -2.20323387    -5.58677250    -0.00685627
H      0.96567767     1.66016680     0.00008092
H      0.45225455    -0.45568204    -0.88821145
H      0.46908099    -0.46536926     0.87854287
      14
Molecule       9162 -1471.61638144   CCC(=O)C#CC=O
C     -0.03127108     1.51631972     0.12768735
C      0.15241978     0.00615836     0.00125961
C      0.59327197    -0.42676331    -1.38398796
O      0.78920723     0.33587548    -2.30376511
C      0.77806318    -1.86210509    -1.55902095
C      0.94429412    -3.05210282    -1.70500842
C      1.11198817    -4.47314326    -1.89812661
O      2.11164959    -5.08125720    -1.59894796
H      0.90148445     2.04297918    -0.08803124
H     -0.78290866     1.87971404    -0.57734946
H     -0.35048258     1.77571824     1.14035743
H      0.89495646    -0.37416588     0.71613453
H     -0.77280686    -0.53697807     0.23838265
H      0.23215193    -4.97239513    -2.35052928
      13
Molecule       9163 -1362.70772052   CNC(=O)C#CC=O
C      0.10641921     1.46148602    -0.09514042
N      0.25760464     0.02123531    -0.00444536
C      0.23863688    -0.64029074     1.18398095
O      0.09332198    -0.11886593     2.27420178
C      0.40902419    -2.08510475     1.05184257
C      0.55862732    -3.28360095     1.00996064
C      0.70132512    -4.72018018     0.97179223
O      1.70841419    -5.29092426     0.62590683
H      1.01534683     1.93160341    -0.48584110
H     -0.73534289     1.72588578    -0.74319793
H     -0.08260597     1.83602996     0.91100889
H      0.41979423    -0.51425520    -0.84211258
H     -0.20518423    -5.27191962     1.29048932
      12
Molecule       9164 -1293.99919872   COC(=O)C#CC=O
C      0.08052038     1.37310702     0.12434633
O      0.20764795    -0.05779360     0.05563307
C      0.45577321    -0.54612266    -1.16624821
O      0.57114871     0.10608021    -2.17264182
C      0.57021511    -1.98986586    -1.13217340
C      0.68843694    -3.19071114    -1.18580854
C      0.79143946    -4.63051222    -1.24951612
O      1.81531918    -5.24192794    -1.06156702
H      1.00378408     1.85392149    -0.20692770
H     -0.74438784     1.71352071    -0.50582430
H     -0.11645240     1.59690837     1.17183705
H     -0.16366244    -5.13851874    -1.48889428
      12
Molecule       9165 -1277.77996148   OCC(=O)C#CC=O
O      0.07194870     1.38537800     0.04060975
C     -0.03180082     0.00105467    -0.12445018
C     -1.43402832    -0.44679091     0.26034169
O     -2.31350042     0.29521012     0.62036184
C     -1.64658773    -1.88570597     0.15463781
C     -1.84812357    -3.07526028     0.06371704
C     -2.08730576    -4.49859795    -0.01071707
O     -2.29728476    -5.09232436    -1.04087273
H      0.95383349     1.65598383    -0.23115286
H      0.13826223    -0.33057376    -1.16394745
H      0.67677171    -0.56910030     0.50231548
H     -2.06126937    -5.01169229     0.97085876
      16
Molecule       9166 -1590.89400882   CC#CCC(=O)CO
C      0.10853689     1.48975889    -0.07740108
C      0.04675160     0.03652445    -0.03146421
C     -0.01154457    -1.16406589     0.00931472
C     -0.09470405    -2.61311944     0.05641491
C     -1.52062953    -3.16498573     0.24815076
O     -2.43836033    -2.50713806     0.65368852
C     -1.65517967    -4.64190330    -0.11623781
O     -2.91060347    -5.11684135     0.28656552
H      0.82283784     1.88216773     0.65480449
H      0.41781759     1.84564627    -1.06636514
H     -0.86933260     1.93125572     0.14357028
H      0.34251167    -3.06554797    -0.84458430
H      0.50240779    -3.00812820     0.89273218
H     -1.50077737    -4.71597367    -1.20798676
H     -0.81779445    -5.18926486     0.35174753
H     -2.98726788    -6.03386575     0.00765468
      18
Molecule       9167 -1784.65324511   CCC(=O)CC#CC
C     -0.02325362     1.50930437     0.27857063
C     -0.06781540     0.02683358    -0.08268856
C      0.79607533    -0.32932829    -1.28726848
O      1.36748003     0.50345877    -1.94419519
C      0.88468870    -1.83673974    -1.59515485
C      1.58813584    -2.17006606    -2.82133928
C      2.17026469    -2.43902577    -3.83893858
C      2.87675755    -2.75499348    -5.07141948
H      0.99306472     1.81800758     0.53697641
H     -0.34347646     2.12381393    -0.56608580
H     -0.67574681     1.71941876     1.13055387
H      0.24264571    -0.60153575     0.76320497
H     -1.09520413    -0.29180260    -0.30999859
H      1.36669080    -2.31062816    -0.72698593
H     -0.13752605    -2.24066740    -1.60294245
H      3.73417932    -3.41076197    -4.88366104
H      2.22217880    -3.26253087    -5.78863563
H      3.25381577    -1.84574703    -5.55226786
      17
Molecule       9168 -1679.19588628   CNC(=O)CC#CC
C      1.02566559     1.25309369    -0.40056974
N      0.89215973    -0.06168950    -0.99235153
C     -0.23058976    -0.80981080    -0.86202704
O     -1.22359710    -0.46455893    -0.24809850
C     -0.19810958    -2.18722052    -1.55874616
C      1.02024062    -2.53909543    -2.27517354
C      2.03528943    -2.81549690    -2.86371053
C      3.25056079    -3.17457025    -3.58209496
H      1.85473420     1.28583455     0.31528615
H      1.19497361     2.01927638    -1.16553514
H      0.09397709     1.47177674     0.12285409
H      1.65241130    -0.45412962    -1.52579273
H     -0.41661955    -2.92472020    -0.77768636
H     -1.06351745    -2.20468093    -2.23140677
H      3.16587935    -4.17532242    -4.01962199
H      3.45517510    -2.47370796    -4.39879840
H      4.12225141    -3.17740658    -2.91859472
      16
Molecule       9169 -1609.94770633   COC(=O)CC#CC
C     -0.03221468     1.34101578     0.24180244
O     -0.04094434    -0.06226675    -0.04946105
C      0.67675648    -0.42908149    -1.13219785
O      1.29037208     0.33595840    -1.82465546
C      0.57101237    -1.94260732    -1.31161904
C      1.30704844    -2.45974386    -2.45266821
C      1.91077822    -2.90389657    -3.39290266
C      2.64669725    -3.42578622    -4.53475775
H      0.98634699     1.68893025     0.43154390
H     -0.44698612     1.91063791    -0.59366705
H     -0.64975427     1.46339834     1.13164209
H      0.90962301    -2.40556264    -0.37579415
H     -0.49651129    -2.18813302    -1.38135476
H      3.40557040    -4.15183463    -4.22289765
H      1.97958909    -3.92697548    -5.24473477
H      3.15893484    -2.62042873    -5.07234268
      18
Molecule       9170 -1713.72835986   CCC(=O)NC=NC
C     -0.34576337     1.43370538     0.43639385
C     -0.29168582     0.07219236    -0.25176337
C      0.72990056     0.02853955    -1.38215047
O      1.42429340     0.97120561    -1.70053240
N      0.80277827    -1.19422453    -2.02720913
C      1.66045571    -1.46385340    -3.08404673
N      1.67499712    -2.60598541    -3.62843114
C      2.59858205    -2.80908453    -4.72595729
H      0.62635831     1.69336930     0.86191787
H     -0.60955391     2.21919613    -0.27559909
H     -1.08765308     1.42729838     1.23951139
H     -0.04324570    -0.72071266     0.46621329
H     -1.27264428    -0.19779206    -0.66497697
H      0.20877026    -1.95671068    -1.73448190
H      2.27941261    -0.60512317    -3.35937825
H      3.27913614    -3.63425534    -4.48554731
H      2.04349217    -3.10870128    -5.62258682
H      3.20190667    -1.92093859    -4.97107260
      17
Molecule       9171 -1644.12689209   CCC(=O)OC=NC
C     -0.14872537     1.45101411     0.13067954
C      0.15714645    -0.03601577    -0.02748110
C      0.73649444    -0.37551259    -1.37981115
O      0.95620303     0.39463563    -2.27436694
O      0.98623618    -1.72520803    -1.45127910
C      1.51878169    -2.22364515    -2.61617715
N      1.74984655    -3.45357846    -2.68814835
C      2.31129225    -3.94855469    -3.93016146
H      0.75531443     2.05262492     0.00783464
H     -0.86951687     1.78519777    -0.61971612
H     -0.56431351     1.64972138     1.12197172
H      0.86616681    -0.38853586     0.73123731
H     -0.73928170    -0.65264924     0.10971763
H      1.68950866    -1.46432854    -3.38239300
H      3.26671874    -4.44219746    -3.72194005
H      1.64409812    -4.70986057    -4.34868815
H      2.47671532    -3.17015563    -4.69084524
      16
Molecule       9172 -1525.92983602   CN=CNC(=O)CO
C      0.17527241     1.74279534    -0.65099729
N     -0.05854747     0.37081613    -1.05404810
C      0.11923405    -0.53161415    -0.18823366
N     -0.08981441    -1.86884501    -0.51557465
C      0.07991345    -2.91081707     0.35674654
O      0.43212501    -2.77161979     1.51446613
C     -0.20158360    -4.30462723    -0.20353432
O      0.00828633    -5.26874267     0.78165951
H      0.49196091     1.85122211     0.39771380
H      0.94374773     2.18587380    -1.29447717
H     -0.73924224     2.32771559    -0.80090955
H      0.43532880    -0.38911414     0.84881249
H     -0.38320566    -2.04930535    -1.46594490
H     -1.23904229    -4.33174602    -0.57559740
H      0.45318219    -4.47329201    -1.07431620
H      0.28130580    -4.76714736     1.56771060
      16
Molecule       9173 -1520.11533328   CN=COC(=O)CN
C      0.10019376     1.35635774    -0.00244225
N      0.05107414    -0.09285622    -0.02356516
C     -1.08196258    -0.62728066    -0.00867370
O     -1.15743937    -2.00169658    -0.02704288
C     -2.39796925    -2.58257556    -0.01045833
O     -3.43328306    -1.97470847     0.01923485
C     -2.26000562    -4.09889421    -0.03506091
N     -3.50844129    -4.83499910    -0.02041163
H      0.67406478     1.68382964     0.87112327
H      0.63835132     1.71060789    -0.88819991
H     -0.88841604     1.83962631     0.02498027
H     -2.05621312    -0.13462902     0.01887168
H     -1.67387593    -4.36440127    -0.92298212
H     -1.63861113    -4.38949947     0.82042816
H     -4.04539577    -4.57166877     0.80098621
H     -4.07800979    -4.54843887    -0.81150734
      15
Molecule       9174 -1450.33314278   CN=COC(=O)CO
C      0.10856345     1.34634660    -0.06617004
N      0.02316308    -0.09447291    -0.20764725
C     -1.08938064    -0.62570570     0.01607798
O     -1.19904991    -1.99104986    -0.11052886
C     -2.42267012    -2.56377053     0.13607289
O     -3.40803721    -1.96711045     0.45422690
C     -2.28904670    -4.05994692    -0.06693532
O     -3.53164048    -4.65974370     0.18054315
H      0.87268418     1.58963464     0.67991454
H      0.43974637     1.78176172    -1.01510046
H     -0.83689833     1.82604371     0.22963478
H     -2.02056184    -0.13624850     0.30913283
H     -1.92419150    -4.21909617    -1.09417340
H     -1.49241310    -4.41138207     0.60802837
H     -3.43521374    -5.60729056     0.04910085
      17
Molecule       9175 -1599.53293168   CNC(=O)NC=NC
C     -0.14481787     1.30152473    -0.62064659
N     -0.14533530     0.03598165     0.08450747
C      0.81097222    -0.27020200     1.01451531
O      1.72379093     0.47343094     1.32452794
N      0.64779436    -1.53016029     1.58757584
C      1.50602442    -2.03293702     2.54940341
N      1.32126436    -3.18369045     3.04427433
C      2.26579050    -3.63459342     4.04569451
H     -0.04622135     1.15767223    -1.70258435
H     -1.06057952     1.87052458    -0.42407507
H      0.71124091     1.87198381    -0.25948969
H     -0.87144992    -0.62928283    -0.12057094
H     -0.11330829    -2.13706356     1.32137840
H      2.31195902    -1.33803130     2.80196615
H      1.73560471    -3.86318693     4.97794815
H      2.73858189    -4.56709983     3.71500954
H      3.06006644    -2.90489924     4.26976902
      16
Molecule       9176 -1532.42267649   CNC(=O)OC=NC
C      0.14691020     1.36763891     0.07185157
N     -0.08209214    -0.06196741     0.04171297
C     -1.32310878    -0.59745245     0.02926528
O     -2.37251938     0.00079328     0.04110881
O     -1.20150762    -1.97460505     0.00014515
C     -2.36157973    -2.70244457    -0.01617439
N     -2.28433871    -3.95399522    -0.04270437
C     -3.53395635    -4.68941033    -0.05937720
H      0.70412038     1.69952635    -0.81088285
H     -0.82689281     1.85795686     0.08047641
H      0.70139003     1.66237441     0.96934804
H      0.69411908    -0.70272777     0.02920097
H     -3.26275564    -2.08516698    -0.00380067
H     -4.43130385    -4.05145900    -0.04660128
H     -3.56994710    -5.32207693    -0.95310573
H     -3.57150499    -5.35952648     0.80655761
      17
Molecule       9177 -1572.55002451   COC(=N)NC=NC
C      1.06707748     1.71512164     1.68939283
O      1.13031695     0.30927443     1.93556728
C      0.60612165    -0.46840113     0.98937326
N      0.07958183     0.00441354    -0.07096873
N      0.70803606    -1.82583423     1.30582009
C      1.24562616    -2.49111483     2.40242707
N      1.79130291    -1.96284960     3.41001081
C      2.28154124    -2.85786981     4.43528129
H      0.02986144     2.04436739     1.58737802
H      1.53632726     2.17891445     2.55746867
H      1.60565863     1.97278155     0.77386545
H     -0.27098081    -0.72545675    -0.68558999
H      0.31671400    -2.42943816     0.60255181
H      1.13125817    -3.57970175     2.27701404
H      2.11822187    -3.92668550     4.21332465
H      3.35630576    -2.69815437     4.58183080
H      1.79469788    -2.62741839     5.39025885
      16
Molecule       9178 -1528.13427678   COC(=O)NC=NC
C      0.32001841     1.32564817     0.05071380
O     -0.00441124    -0.05506830    -0.13229645
C     -1.32372770    -0.34716150     0.02817335
O     -2.17677219     0.45150745     0.29941285
N     -1.47260499    -1.70827799    -0.17898112
C     -2.63677467    -2.46889406    -0.12325836
N     -3.78564018    -2.02067900     0.13532797
C     -4.87827914    -2.96812475     0.14781501
H      1.39551801     1.39987143    -0.11205934
H     -0.21847982     1.94926389    -0.66742390
H      0.06382441     1.65378259     1.06136135
H     -0.62082453    -2.19913822    -0.39734394
H     -2.42279277    -3.52749477    -0.33705649
H     -4.57545338    -4.00529782    -0.07644048
H     -5.36361083    -2.95441811     1.13045966
H     -5.63571721    -2.66327095    -0.58339603
      18
Molecule       9179 -1780.52862537   CCC(=O)CCC#C
C      0.11016038     1.53561588     0.00905733
C     -0.04779311     0.01714091     0.00240676
C     -1.49903880    -0.44530524     0.01376335
O     -2.42350788     0.33617435     0.02718666
C     -1.72641717    -1.95226498     0.00787336
C     -3.21626148    -2.33032303     0.02025971
C     -3.42201035    -3.77298510     0.01442595
C     -3.56543742    -4.96647330     0.00971367
H      1.16767060     1.81357745     0.00055418
H     -0.37273331     1.98191460    -0.86385594
H     -0.35611577     1.97247260     0.89567148
H      0.43957605    -0.42944899    -0.87542819
H      0.45614379    -0.43877735     0.86598246
H     -1.22827695    -2.38073947    -0.87101036
H     -1.21140366    -2.39010021     0.87230412
H     -3.69430093    -1.88324712     0.89882860
H     -3.71117561    -1.87388534    -0.84402799
H     -3.71031804    -6.01813432     0.00590468
      17
Molecule       9180 -1698.81245979   CCC(=O)CCC#N
C      0.09651823     1.53964513     0.00892957
C     -0.04773512     0.01975441     0.00267989
C     -1.49253176    -0.45475440     0.01392373
O     -2.42944093     0.31087282     0.02690446
C     -1.70701750    -1.96604233     0.00796482
C     -3.19942035    -2.33145329     0.02050792
C     -3.41060534    -3.77624161     0.01475813
N     -3.56006702    -4.92213400     0.01000943
H      1.15175329     1.82518717     0.00054600
H     -0.38918538     1.98148766    -0.86457961
H     -0.37283481     1.97268645     0.89568114
H      0.44337523    -0.42339589    -0.87488191
H      0.45970714    -0.43207678     0.86642007
H     -1.21089702    -2.39292946    -0.87203493
H     -1.19393294    -2.40224193     0.87355111
H     -3.68342756    -1.89853908     0.90117097
H     -3.70041368    -1.88908144    -0.84584089
      17
Molecule       9181 -1670.91840887   CCC(=O)NCC#C
C      0.06835179     1.29813220     0.58055228
C     -0.12036544     0.08241648    -0.32752368
C     -1.54906901    -0.45470402    -0.27699485
O     -2.51254795     0.25424620    -0.04531002
N     -1.66912110    -1.78964522    -0.54843805
C     -2.95920633    -2.46422564    -0.52920940
C     -2.93570984    -3.68349233     0.27300243
C     -2.89777756    -4.69980437     0.91271300
H      1.06016921     1.73648353     0.44013461
H     -0.68906076     2.05212715     0.35800722
H     -0.03788633     1.02314666     1.63408278
H      0.07946731     0.35996053    -1.37106754
H      0.59332995    -0.71200054    -0.07930128
H     -0.84262238    -2.35018925    -0.67412013
H     -3.67154197    -1.73748870    -0.12538654
H     -3.28987769    -2.70301103    -1.54966413
H     -2.87948299    -5.59134384     1.48943844
      16
Molecule       9182 -1587.87945333   CCC(=O)NCC#N
C      0.05521623     1.49282381     0.15205111
C     -0.05630965    -0.02285546    -0.00798162
C     -1.49288625    -0.51597910     0.12040448
O     -2.36915538     0.10929274     0.68522448
N     -1.72735901    -1.74562180    -0.45034549
C     -3.00597100    -2.40742319    -0.29843284
C     -2.90387470    -3.66703207     0.45052983
N     -2.80579336    -4.66918750     1.01675114
H      1.10343048     1.80315212     0.14830104
H     -0.45970429     2.01328726    -0.66031179
H     -0.40464987     1.80980553     1.08997176
H      0.36427076    -0.35305358    -0.96535871
H      0.52647393    -0.53114252     0.77216070
H     -0.96344767    -2.25851774    -0.85968311
H     -3.65141020    -1.70595333     0.23974573
H     -3.46979233    -2.61607512    -1.26994506
      16
Molecule       9183 -1605.00355923   CCC(=O)OCC#C
C     -0.07505041     1.46412162    -0.10528519
C      0.04867587    -0.04746036     0.06967820
C      0.79750397    -0.43201654     1.32838174
O      1.26392548     0.33111576     2.13643216
O      0.88314674    -1.77712559     1.44120668
C      1.58236570    -2.23958593     2.61427538
C      1.59815577    -3.69215735     2.60742064
C      1.62967249    -4.89196803     2.63299320
H      0.91011674     1.93408131    -0.15920695
H     -0.62121259     1.69811283    -1.02306160
H     -0.60561439     1.91379121     0.73768992
H     -0.93439159    -0.53130909     0.10839517
H      0.56629989    -0.51115863    -0.77829822
H      2.59879523    -1.83110555     2.61429972
H      1.08374433    -1.85176762     3.50923464
H      1.65615144    -5.95352436     2.65325057
      15
Molecule       9184 -1520.74284275   CCC(=O)OCC#N
C     -0.07007749     1.45368302     0.12887500
C      0.04716181    -0.05498143    -0.07452842
C      0.77183351    -0.41712397    -1.35024578
O      1.22755205     0.34628558    -2.16087370
O      0.85562335    -1.76865420    -1.48717711
C      1.52952805    -2.19515216    -2.67443212
C      1.53793449    -3.65653181    -2.68936174
N      1.56344946    -4.80967624    -2.73434404
H      0.91665793     1.92097179     0.17520145
H     -0.61546583     1.91926408    -0.69568786
H     -0.59964815     1.67011643     1.06020152
H      0.57851667    -0.53588164     0.75517240
H     -0.93697870    -0.53726808    -0.10577568
H      1.02061616    -1.81112205    -3.56445633
H      2.55473878    -1.81140485    -2.69352267
      17
Molecule       9185 -1671.81825745   CNC(=O)CCC#C
C      0.04858427     1.45877599     0.09053159
N     -0.10414845     0.02105583     0.20166935
C     -1.22638192    -0.63575465    -0.21007624
O     -2.20119763    -0.06655900    -0.67079312
C     -1.15913873    -2.15631440    -0.07122516
C     -2.56641451    -2.77279938     0.01251857
C     -2.53731889    -4.22936274     0.02031834
C     -2.48657185    -5.43042752     0.02654595
H      0.87748845     1.72417158    -0.57546198
H     -0.88053278     1.85111972    -0.32405399
H      0.22564584     1.91700101     1.06975925
H      0.65918937    -0.51921915     0.57350617
H     -0.63998136    -2.55548785    -0.95105374
H     -0.56107634    -2.44410343     0.80014780
H     -3.07293539    -2.40556239     0.91306509
H     -3.15569369    -2.40039537    -0.83130971
H     -2.46148586    -6.49170880     0.02943872
      16
Molecule       9186 -1590.29912984   CNC(=O)CCC#N
C      0.06275608     1.45542240     0.00739507
N     -0.06548645     0.01012189    -0.02133300
C     -1.27023193    -0.62187393    -0.05917406
O     -2.33960016    -0.03714881    -0.04008444
C     -1.18300411    -2.14741941    -0.14990305
C     -2.52752582    -2.78609779     0.23352335
C     -2.52592762    -4.23259633     0.03563037
N     -2.50777972    -5.37683425    -0.12521674
H      0.60761474     1.78673094     0.89777119
H      0.58291259     1.82766440    -0.88202185
H     -0.94511629     1.87052831     0.03043572
H      0.77203473    -0.54819402    -0.04023083
H     -0.92456367    -2.42003424    -1.17986751
H     -0.37802488    -2.52979940     0.48632338
H     -2.76583944    -2.56943718     1.27978318
H     -3.32416884    -2.32992826    -0.36043289
      16
Molecule       9187 -1555.65746960   CNC(=O)NCC#C
C     -0.39822030     1.25471851     0.15290260
N      0.16354793    -0.07486110    -0.00037268
C      0.73441156    -0.71434471     1.07721971
O      0.65541255    -0.30240711     2.22172778
N      1.42345754    -1.87254889     0.73639613
C      1.82704129    -2.78854349     1.79781003
C      1.00411742    -3.99567338     1.86293137
C      0.33474502    -4.99380324     1.87884272
H      0.33013690     2.04938515    -0.05684983
H     -1.25582546     1.37848612    -0.51470977
H     -0.72783289     1.35796187     1.18664511
H      0.49262462    -0.32849880    -0.91829135
H      1.17324209    -2.31256514    -0.13645816
H      2.87929627    -3.06999182     1.66616768
H      1.75108078    -2.22038709     2.72983442
H     -0.26225950    -5.87128262     1.91448681
      15
Molecule       9188 -1472.76723380   CNC(=O)NCC#N
C     -0.01353398     1.38853950    -0.33464503
N     -0.05922174     0.01395150     0.13348473
C     -1.23595016    -0.69193630     0.09069907
O     -2.31512521    -0.19872414    -0.18826423
N     -1.09422032    -2.03644176     0.40966087
C     -2.27610577    -2.85953737     0.53311915
C     -2.13224331    -4.14210240    -0.16858988
N     -2.00829712    -5.16190937    -0.69670287
H      0.72929445     1.95118517     0.23738645
H      0.23031547     1.46223571    -1.40217532
H     -0.99839630     1.82822778    -0.17795645
H      0.80133914    -0.50918183     0.10045331
H     -0.25727752    -2.34844411     0.87487021
H     -2.54036788    -3.06578144     1.57926694
H     -3.09892008    -2.28395170     0.09789518
      15
Molecule       9189 -1491.92258785   CNC(=O)OCC#C
C      0.09798703     1.38623546     0.11247492
N     -0.07910849    -0.04964468     0.13670871
C     -1.29505174    -0.63408655    -0.00861241
O     -2.35206019    -0.06356981    -0.17024913
O     -1.15989436    -1.98881198     0.05409604
C     -2.39752524    -2.70364599    -0.08950201
C     -2.12386475    -4.12908640    -0.00522486
C     -1.93415325    -5.31281706     0.05957296
H      0.75468389     1.69561740    -0.70850712
H     -0.88499441     1.83512460    -0.03391104
H      0.51888556     1.75423847     1.05499483
H      0.71218808    -0.65794915     0.26304981
H     -3.09592340    -2.38998584     0.69408775
H     -2.86031097    -2.44782818    -1.04895953
H     -1.76488229    -6.35967279     0.11699280
      14
Molecule       9190 -1408.03210196   CNC(=O)OCC#N
C     -0.00013941     1.38041193     0.14791001
N      0.16143428    -0.05033453    -0.01317036
C      0.63817130    -0.60067330    -1.15252706
O      0.98394414    -0.01962379    -2.15645955
O      0.68141323    -1.96505679    -1.01775838
C      1.17404990    -2.62954231    -2.17780908
C      1.16916786    -4.06705551    -1.90734535
N      1.17919576    -5.20746584    -1.72886385
H      0.61187584     1.75909450     0.97357101
H      0.32323892     1.85508831    -0.77884668
H     -1.04663073     1.64359784     0.33570305
H     -0.08316147    -0.67617418     0.73608951
H      0.54704942    -2.41035642    -3.04833085
H      2.18981341    -2.29693399    -2.41568922
      15
Molecule       9191 -1451.67162047   COC(=N)NCC#N
C      0.30887532     0.89098032    -0.13107358
O     -0.18256015    -0.25175084     0.57219728
C     -1.36953227    -0.73380187     0.15529755
N     -2.02271606    -0.19867091    -0.79334090
N     -1.69887137    -1.81839942     0.96062346
C     -2.77234930    -2.71304052     0.60749765
C     -2.50643627    -3.56882472    -0.56851929
N     -2.28185870    -4.24466001    -1.47800589
H      1.27169969     1.12178567     0.32630367
H      0.42958203     0.66828075    -1.19409653
H     -0.37831441     1.73434134    -0.02716789
H     -2.88060134    -0.69153885    -1.01868093
H     -0.90819945    -2.23061534     1.43347938
H     -2.98501730    -3.36061326     1.46316795
H     -3.68545781    -2.13744433     0.42156563
      16
Molecule       9192 -1605.88521003   COC(=O)CCC#C
C     -0.06418511     1.35728151    -0.07748109
O      0.02641290    -0.06936825     0.03299313
C      0.67105710    -0.52392879     1.12464178
O      1.15007615     0.19320152     1.96763413
C      0.70522160    -2.03821687     1.13606563
C      1.44204550    -2.58643095     2.36864759
C      1.47751618    -4.04332526     2.38683433
C      1.49390333    -5.24503496     2.37914033
H      0.93204167     1.80491484    -0.11694136
H     -0.60625285     1.54896558    -1.00339666
H     -0.60310129     1.77655927     0.77586541
H     -0.32402703    -2.41046334     1.09856902
H      1.17913813    -2.38375812     0.21128882
H      2.46078963    -2.18369308     2.38991678
H      0.95846375    -2.20918585     3.27653428
H      1.51780096    -6.30634133     2.38704305
      15
Molecule       9193 -1523.86595737   COC(=O)CCC#N
C     -0.05885636     1.35946863     0.08893583
O      0.02632171    -0.06863091    -0.03328088
C      0.64873499    -0.51781421    -1.13480339
O      1.11853508     0.19351967    -1.98757395
C      0.67638722    -2.03382827    -1.15382700
C      1.39086637    -2.55606765    -2.40975901
C      1.42887519    -4.01553751    -2.45050457
N      1.45167901    -5.17054964    -2.46989245
H      0.93967930     1.80215866     0.11667959
H     -0.60994299     1.78423702    -0.75348422
H     -0.58617764     1.54437312     1.02428225
H      1.16988664    -2.38873023    -0.24349895
H     -0.35200889    -2.40539295    -1.10270206
H      0.89041293    -2.18346155    -3.30866482
H      2.41319392    -2.16793124    -2.44896592
      15
Molecule       9194 -1491.86736702   COC(=O)NCC#C
C      0.10311939     1.16805041    -0.30692794
O     -0.10497811    -0.11053100     0.29873559
C     -1.33859189    -0.63476265     0.09940670
O     -2.21662659    -0.10432113    -0.54386605
N     -1.44114026    -1.82857148     0.75339303
C     -2.58729249    -2.69851846     0.54865044
C     -2.24829217    -3.94261766    -0.14171725
C     -1.95305158    -4.97286374    -0.68471426
H      1.12988866     1.44433833    -0.06532168
H     -0.03131713     1.11211812    -1.39006231
H     -0.59393051     1.90753716     0.09568489
H     -0.59726787    -2.21787549     1.14154348
H     -3.06052740    -2.93222531     1.51109981
H     -3.30902688    -2.11778037    -0.03385904
H     -1.70211874    -5.87902763    -1.17844311
      14
Molecule       9195 -1408.59686048   COC(=O)NCC#N
C     -0.22187830     1.26131238    -0.01953943
O      0.33595264    -0.05668744     0.04866773
C      0.72935786    -0.56503251    -1.13702941
O      0.63746611    -0.00320427    -2.20407782
N      1.27684488    -1.80778799    -0.94544130
C      1.61625656    -2.63754105    -2.07763964
C      0.68114467    -3.75748551    -2.27443810
N     -0.04367759    -4.64771255    -2.40240379
H      0.51233014     1.97217853    -0.40636307
H     -1.10287740     1.27477362    -0.66547658
H     -0.49567811     1.51625382     1.00416112
H      1.18888825    -2.22303420    -0.03194523
H      1.59864013    -1.99086482    -2.95969448
H      2.62869739    -3.04496544    -1.97767054
      15
Molecule       9197 -1481.14448521   NCC(=O)OCC#C
N      0.25254779     1.35839078    -0.00347558
C     -0.01192012    -0.06720603     0.04446179
C     -1.48618166    -0.45702534    -0.02990892
O     -2.40607471     0.31679071    -0.12007268
O     -1.63201636    -1.79687282     0.01902913
C     -2.99749273    -2.26250513    -0.04477900
C     -3.00093287    -3.71321214     0.01777654
C     -3.03836226    -4.91205898     0.06732096
H     -0.14814397     1.74298169    -0.85460150
H     -0.25214873     1.81616140     0.75059906
H      0.51030465    -0.57421254    -0.77521906
H      0.40125923    -0.49538258     0.96516996
H     -3.56519977    -1.82657907     0.78428426
H     -3.45723039    -1.90254925    -0.97146066
H     -3.06868552    -5.97286869     0.11124549
      14
Molecule       9198 -1396.66414042   NCC(=O)OCC#N
N      0.22660703     1.11922350    -0.47694247
C     -0.14021372    -0.00642907     0.35792003
C     -1.51389483    -0.60355482     0.07558962
O     -2.29153975    -0.21962498    -0.75561621
O     -1.75949435    -1.65218795     0.91211446
C     -3.01646759    -2.30837833     0.72875657
C     -2.92604022    -3.37071232    -0.27888583
N     -2.86143016    -4.21780092    -1.06087211
H      0.20538622     0.83744227    -1.45283271
H     -0.47815890     1.84634864    -0.39454983
H      0.59804659    -0.81003869     0.25387304
H     -0.11304090     0.28211140     1.41544079
H     -3.27864910    -2.74327430     1.69550070
H     -3.77950544    -1.58746610     0.42412340
      16
Molecule       9199 -1586.89489097   OCC(=O)CCC#C
O      0.07723682     1.40126129     0.06935211
C     -0.01015402     0.00522313    -0.02575617
C     -1.47247885    -0.42706984     0.05071145
O     -2.37760954     0.36666867     0.11199718
C     -1.70118639    -1.93386993     0.04290196
C     -3.19349961    -2.29902519    -0.01344534
C     -3.41133154    -3.73958367     0.00432854
C     -3.56376953    -4.93180939     0.02003146
H      1.00446002     1.64748905     0.00479280
H      0.39617392    -0.38470424    -0.97601905
H      0.53746168    -0.51480379     0.77975066
H     -1.16185690    -2.38020644    -0.80174508
H     -1.23994553    -2.36197308     0.94227753
H     -3.70989756    -1.82513745     0.82813125
H     -3.63910277    -1.86066985    -0.91347364
H     -3.71829028    -5.98205246     0.03376970
      15
Molecule       9200 -1505.05887108   OCC(=O)CCC#N
O      0.05437073     1.40808662     0.00898551
C     -0.00887850     0.00902618     0.00221040
C     -1.46727329    -0.43654557     0.01370387
O     -2.38649252     0.34232996     0.02648930
C     -1.68420763    -1.94746019     0.00786631
C     -3.18021648    -2.29819539     0.02031332
C     -3.40367509    -3.74092767     0.01473853
N     -3.56233689    -4.88552333     0.01009315
H      0.98062392     1.66698420     0.00142705
H      0.46742789    -0.43906540    -0.88779244
H      0.48416205    -0.44837202     0.87825949
H     -1.19394610    -2.37918332    -0.87305984
H     -1.17724912    -2.38835072     0.87468646
H     -3.65963023    -1.86021658     0.90111324
H     -3.67634876    -1.85088235    -0.84642606
      15
Molecule       9201 -1476.52287798   OCC(=O)NCC#C
O      0.05455583     1.32458157     0.12222857
C     -0.01173573    -0.07674517     0.04989120
C     -1.47725970    -0.50571936     0.18832131
O     -2.29321757     0.12190140     0.82898175
N     -1.76327185    -1.68505300    -0.44282039
C     -3.05512400    -2.33892925    -0.28861204
C     -2.92552231    -3.74316566     0.08878023
C     -2.80634979    -4.90451828     0.37265730
H      0.96854923     1.57307479     0.28545696
H      0.40454329    -0.46429609    -0.89525270
H      0.53846337    -0.56432282     0.87140231
H     -1.04548441    -2.16940580    -0.95666691
H     -3.59092445    -1.76880459     0.47727274
H     -3.64278336    -2.25931894    -1.21339203
H     -2.71351304    -5.92833245     0.63922190
      14
Molecule       9202 -1393.32076997   OCC(=O)NCC#N
O      0.02609083     1.35462510     0.13423033
C     -0.01367783    -0.04412087     0.03819058
C     -1.46874501    -0.50137990     0.17220496
O     -2.31562461     0.12283304     0.77007535
N     -1.71758451    -1.71523614    -0.42391115
C     -2.99948896    -2.36967551    -0.26820686
C     -2.88487197    -3.67749663     0.39012606
N     -2.77789932    -4.71628322     0.88397502
H      0.93428208     1.61920132     0.30493794
H      0.40339097    -0.41046999    -0.91520108
H      0.54696460    -0.53883525     0.84834534
H     -0.98194603    -2.20074006    -0.91116755
H     -3.61505270    -1.69740434     0.33812209
H     -3.50327562    -2.50640255    -1.23264742
      14
Molecule       9203 -1411.19223965   OCC(=O)OCC#C
O      0.06533020     1.33686449     0.00770523
C     -0.04909258    -0.06166596     0.00270371
C     -1.52362207    -0.42934229     0.01452531
O     -2.45039395     0.33196363     0.02736891
O     -1.64111162    -1.77655834     0.00838505
C     -3.00023410    -2.25978372     0.01882181
C     -2.98062268    -3.71199596     0.01014782
C     -3.00092551    -4.91222952     0.00358089
H      1.00130966     1.55668079    -0.00054050
H      0.40031880    -0.52991496    -0.88714091
H      0.41619904    -0.53745618     0.88033896
H     -3.51323416    -1.87385988     0.90639100
H     -3.53037564    -1.86366187    -0.85404564
H     -3.01663256    -5.97421521    -0.00161243
      13
Molecule       9204 -1326.75456550   OCC(=O)OCC#N
O      0.06559352     1.32477112     0.00696491
C     -0.05107353    -0.07195370     0.00278996
C     -1.52534981    -0.43092565     0.01447363
O     -2.45550309     0.32291126     0.02683490
O     -1.65118484    -1.78573448     0.00891294
C     -3.00633572    -2.24414028     0.01938421
C     -2.98900993    -3.70529157     0.01081498
N     -3.01222683    -4.85931076     0.00434080
H      1.00155214     1.54521995    -0.00026658
H      0.39529998    -0.54415553    -0.88658420
H      0.41068571    -0.55064880     0.88079777
H     -3.52826525    -1.87713924     0.90906641
H     -3.54534377    -1.86697418    -0.85573851
      18
Molecule       9205 -1755.13394467   CCC(=O)CCC=O
C      0.11832749     1.53442468    -0.20306829
C     -0.05509523     0.05123056     0.11346931
C     -1.48651391    -0.44260590    -0.03061052
O     -2.41417810     0.30761978    -0.22689067
C     -1.68701989    -1.95578790     0.06818067
C     -3.14278707    -2.35091030     0.34016261
C     -3.41002486    -3.79482243    -0.00714847
O     -3.89289206    -4.61165570     0.73292742
H      1.15518809     1.84416204    -0.04709714
H     -0.15272479     1.74762520    -1.24057165
H     -0.52768158     2.14405632     0.43289711
H      0.59076640    -0.57623801    -0.51576078
H      0.25662334    -0.17061839     1.14457182
H     -1.35027258    -2.37430362    -0.89322097
H     -1.00766826    -2.37239045     0.82054564
H     -3.42274934    -2.17495127     1.38172039
H     -3.78302006    -1.71890355    -0.28997173
H     -3.11739986    -4.07025485    -1.04986222
      17
Molecule       9206 -1651.83396339   CCC(=O)CNC=O
C      0.06331966     1.53191709     0.00818965
C     -0.05554778     0.00972643     0.00306067
C     -1.48861842    -0.48757706     0.01469848
O     -2.44288485     0.25897543     0.02674990
C     -1.68244423    -1.99947583     0.01073236
N     -3.08736606    -2.31236781     0.02329137
C     -3.54584815    -3.58634233     0.01492306
O     -2.83630636    -4.57186050    -0.00078124
H      1.11382890     1.83397435    -0.00085175
H     -0.42928910     1.96519194    -0.86572316
H     -0.41202148     1.95792713     0.89514415
H      0.44182226    -0.42619425    -0.87444875
H      0.45856516    -0.43340793     0.86719404
H     -1.18411552    -2.42771541    -0.87035177
H     -1.16660151    -2.43434817     0.87839866
H     -3.71324057    -1.51902585     0.03298059
H     -4.65262458    -3.63174287     0.02457289
      17
Molecule       9207 -1627.37615432   CCC(=O)COC=N
C      0.36928611     1.38273580    -0.10278807
C     -0.09466419    -0.06927763    -0.19417567
C      0.52940508    -0.83328016    -1.35002416
O      1.15545515    -0.30391328    -2.23551788
C      0.33638192    -2.35472029    -1.31565406
O      0.56492401    -2.98057330    -2.55462745
C      1.84976173    -3.05198042    -2.97788564
N      2.10235685    -3.55865200    -4.10318636
H      1.44618833     1.43903363     0.07779768
H      0.16727259     1.91130626    -1.03700485
H     -0.14382567     1.90127954     0.71125390
H      0.10327451    -0.61804754     0.73696639
H     -1.18478095    -0.12487707    -0.32952299
H      0.99219612    -2.75711973    -0.52586114
H     -0.69091971    -2.59808799    -1.02880914
H      2.57392194    -2.66207667    -2.25265785
H      3.10688070    -3.55793450    -4.26604301
      16
Molecule       9208 -1577.79976873   CCC(=O)COC=O
C      0.30892767     1.39391268     0.02707136
C     -0.12254865    -0.06152240     0.19242365
C      0.60177119    -0.78527183     1.31231355
O      1.30193200    -0.23167691     2.12425959
C      0.42052850    -2.30827735     1.34912979
O      0.74330992    -2.86271027     2.60857925
C      2.05596307    -2.90522777     2.94460139
O      2.42349117    -3.28182736     4.01360155
H      1.36833618     1.46073143    -0.23443051
H     -0.27191531     1.88027687    -0.76076390
H      0.16697912     1.94672519     0.95831608
H     -1.19782595    -0.13083670     0.41346858
H      0.01218746    -0.63306562    -0.73651671
H     -0.61725252    -2.58245149     1.14288069
H      1.03616467    -2.74086398     0.54497839
H      2.72272753    -2.59307552     2.12058506
      17
Molecule       9209 -1647.17972566   CCC(=O)NCC=O
C     -0.00310525     1.54306801     0.07925028
C     -0.06666973     0.01621794     0.03710741
C     -1.49963872    -0.50361759     0.10949306
O     -2.45936130     0.14189717    -0.26894053
N     -1.62612935    -1.77514405     0.61104348
C     -2.90875207    -2.43229097     0.72981498
C     -3.04623790    -3.61346124    -0.21858068
O     -3.63593288    -4.62720453     0.04498399
H      1.02043220     1.89162460    -0.08250842
H     -0.64918152     1.96756911    -0.69150832
H     -0.34611102     1.92502552     1.04514918
H      0.35974562    -0.35182893    -0.90572456
H      0.53632373    -0.42755050     0.83832230
H     -0.80410396    -2.24986988     0.94661461
H     -3.11405824    -2.76597929     1.75205652
H     -3.65985396    -1.68261567     0.44917579
H     -2.54695838    -3.45764140    -1.20272511
      16
Molecule       9210 -1581.03960011   CCC(=O)OCC=O
C     -0.38251639     1.38151003     0.08464107
C      0.26723097     0.00419523    -0.02184894
C      0.89255689    -0.45349018     1.27700205
O      0.92305481     0.17073556     2.30486888
O      1.43390286    -1.69391168     1.12760457
C      2.07117257    -2.27080488     2.26834232
C      1.35121923    -3.54731193     2.66294471
O      1.85435461    -4.41308311     3.32626659
H      0.34998988     2.13893795     0.37414189
H     -0.81910404     1.67101651    -0.87488138
H     -1.17296631     1.38507156     0.83927120
H     -0.45430847    -0.76155441    -0.33009462
H      1.05171266    -0.01379915    -0.78787794
H      3.11303863    -2.49112146     2.02091636
H      2.04018275    -1.56400499     3.10547252
H      0.30247222    -3.60734118     2.29381792
      17
Molecule       9211 -1646.68650321   CNC(=O)CCC=O
C      0.02125454     1.47044294     0.13963351
N     -0.10756277     0.02979475     0.25153435
C     -1.21666570    -0.64471854    -0.16010534
O     -2.19742769    -0.09733858    -0.63282961
C     -1.13336279    -2.16675270    -0.01429973
C     -2.50636908    -2.77084266     0.30830769
C     -2.56062663    -4.24942208     0.01478716
O     -2.92836974    -5.09949092     0.78335572
H      0.85208286     1.74741484    -0.51881280
H     -0.91009494     1.84721552    -0.28395611
H      0.18183022     1.93142111     1.12019747
H      0.65904488    -0.49500074     0.63813180
H     -0.77715651    -2.55743026    -0.97789852
H     -0.38913397    -2.45565041     0.73572671
H     -2.79441128    -2.60068402     1.34886362
H     -3.23778799    -2.26346123    -0.33562300
H     -2.22508918    -4.51752630    -1.01675758
      16
Molecule       9212 -1543.46307809   CNC(=O)CNC=O
C      0.03027917     1.44956348    -0.00946780
N     -0.07905625     0.00504086    -0.10034753
C     -1.25103725    -0.65744858     0.06277267
O     -2.31622083    -0.10938097     0.29903065
C     -1.14412154    -2.17878374    -0.07317837
N     -2.45314938    -2.74501308     0.12225431
C     -2.67997435    -4.07653506     0.06006818
O     -1.82383869    -4.91036399    -0.16092594
H      0.70970484     1.74536240     0.79694166
H      0.39135161     1.87943360    -0.94981711
H     -0.96528762     1.84003534     0.20192368
H      0.75169078    -0.53112757    -0.29276759
H     -0.74405901    -2.44004325    -1.06198517
H     -0.42950164    -2.57192446     0.66222709
H     -3.18787762    -2.07512319     0.30760133
H     -3.74459754    -4.32728811     0.23481340
      16
Molecule       9213 -1518.65762878   CNC(=O)COC=N
C      0.12125135     1.31845472    -0.29409789
N     -0.13583883    -0.10847878    -0.21989468
C      0.60368272    -1.02168772    -0.90292891
O      1.53470799    -0.73963298    -1.63448781
C      0.21547042    -2.48591669    -0.64592682
O      0.23738816    -3.24808622    -1.83266796
C      1.45633066    -3.58627083    -2.32250155
N      1.52585934    -4.20375668    -3.41882150
H      1.00882656     1.45643836    -0.91212789
H     -0.71853517     1.85052563    -0.75383598
H      0.30317878     1.73847469     0.70064319
H     -0.92978822    -0.42713502     0.31048044
H      0.91276472    -2.89056726     0.10244505
H     -0.79770604    -2.57988953    -0.24575022
H      2.28720183    -3.28519127    -1.67662477
H      2.49880998    -4.40711641    -3.63772254
      15
Molecule       9214 -1469.16532945   CNC(=O)COC=O
C      0.16079680     1.33407818    -0.13813077
N     -0.16282115    -0.07900204    -0.22844017
C      0.59205748    -0.95863520    -0.93548086
O      1.59181713    -0.66209067    -1.56194940
C      0.12836179    -2.42055879    -0.84930153
O      0.35899303    -3.09416704    -2.07234910
C      1.64073569    -3.44809568    -2.34668338
O      1.94678795    -3.94259045    -3.38693882
H      1.09997125     1.48731230    -0.67013821
H     -0.61651718     1.94949726    -0.60325297
H      0.28059678     1.64447456     0.90495919
H     -1.00728999    -0.40778821     0.21018944
H      0.67145965    -2.90064653    -0.02293643
H     -0.94181110    -2.50957693    -0.64709879
H      2.32935072    -3.25843014    -1.50580129
      16
Molecule       9215 -1532.13904221   CNC(=O)NCC=O
C     -0.05111176     1.41257569    -0.40254447
N     -0.04326653     0.04500097     0.08543913
C     -1.20956913    -0.68156275     0.13340912
O     -2.31169755    -0.20191610    -0.06844925
N     -1.02279214    -2.02420382     0.44019430
C     -2.16698809    -2.86332211     0.72351088
C     -2.18817335    -4.10631769    -0.14944687
O     -2.60003922    -5.17869356     0.20608049
H      0.70906314     2.00007006     0.12002659
H      0.13304140     1.47704378    -1.48295087
H     -1.03553178     1.83330718    -0.19803517
H      0.82218056    -0.46445590     0.00463151
H     -0.14730217    -2.28956894     0.86300222
H     -2.23570827    -3.16099454     1.77613873
H     -3.05321550    -2.26170091     0.48229496
H     -1.78570297    -3.93503796    -1.17450074
      15
Molecule       9216 -1468.45373371   CNC(=O)OCC=O
C     -0.07560056     1.31418778     0.16153475
N      0.49972522    -0.00875026     0.03616421
C      0.62691623    -0.63690728    -1.15618008
O      0.28928622    -0.20540189    -2.23545610
O      1.20774631    -1.86345949    -0.95798716
C      1.41915415    -2.65411140    -2.12266141
C      0.59440100    -3.92513411    -2.03997977
O      0.84196911    -4.92003139    -2.66651091
H      0.64642599     2.02538175     0.57768281
H     -0.36175918     1.64530937    -0.83707147
H     -0.96540654     1.30286206     0.80050136
H      0.83818721    -0.49427730     0.84991966
H      1.11542202    -2.08617442    -3.01004596
H      2.48121205    -2.90341285    -2.20038024
H     -0.27805333    -3.85176205    -1.35157558
      16
Molecule       9217 -1580.31357166   COC(=O)CCC=O
C      0.07260538     1.38187792     0.00692875
O     -0.03788874    -0.04150029     0.15222268
C     -1.26442328    -0.54959687    -0.06386628
O     -2.22911359     0.11638606    -0.34415578
C     -1.25119750    -2.06192580     0.06634107
C     -2.65019162    -2.63090243     0.32760036
C     -2.71842943    -4.11540766     0.05681912
O     -3.16147624    -4.93909699     0.81323431
H      1.11524144     1.62025596     0.21595369
H     -0.19499290     1.68717764    -1.00766395
H     -0.58689821     1.89211784     0.71305200
H     -0.84870981    -2.45669086    -0.87738898
H     -0.53761145    -2.35045144     0.84277712
H     -2.98504241    -2.43812355     1.34976494
H     -3.35101337    -2.12946246    -0.35349789
H     -2.31945868    -4.41244972    -0.94353430
      15
Molecule       9218 -1476.26559909   COC(=O)CNC=O
C      0.04049996     1.35584707     0.00748949
O     -0.04740740    -0.07809000     0.00280629
C     -1.28620435    -0.58115710     0.01221475
O     -2.29587778     0.08093946     0.02396304
C     -1.25351834    -2.09628138     0.00597155
N     -2.60643971    -2.59467536     0.01655387
C     -2.88307251    -3.92071999     0.00723500
O     -2.04233628    -4.79623640    -0.00859734
H      1.10547671     1.58485209    -0.00060612
H     -0.44930037     1.77163178    -0.87609938
H     -0.43439331     1.76493453     0.90226230
H     -0.70107967    -2.44244212    -0.87613036
H     -0.68451019    -2.44898586     0.87487547
H     -3.33879558    -1.89951929     0.02713682
H     -3.97266913    -4.11909656     0.01575298
      15
Molecule       9219 -1452.38258870   COC(=O)COC=N
C      0.29286089     1.20489129    -0.11085920
O     -0.11414834    -0.17187494    -0.16766755
C      0.46868362    -0.90656342    -1.12808843
O      1.26989011    -0.49347524    -1.92335260
C     -0.00739664    -2.35372567    -1.03240806
O      0.24320198    -3.08319688    -2.20882678
C      1.53309480    -3.41607528    -2.45928162
N      1.81500427    -4.04365892    -3.51389132
H      1.36866274     1.27923268     0.06529648
H      0.05164388     1.71254014    -1.04758349
H     -0.26293131     1.64329381     0.71733146
H      0.46826799    -2.81206827    -0.15285479
H     -1.08617997    -2.37442539    -0.86788748
H      2.22872454    -3.10265607    -1.67160671
H      2.81434795    -4.23254378    -3.54900514
      14
Molecule       9220 -1402.59598743   COC(=O)COC=O
C     -0.18138365     1.22839037    -0.14386043
O     -0.06721818    -0.15305235     0.23926715
C     -1.18831543    -0.87738955     0.12428825
O     -2.25182924    -0.45971596    -0.24948711
C     -0.91295243    -2.33112075     0.49533486
O     -2.10594656    -3.02282940     0.80789489
C     -2.91757916    -3.34871105    -0.22856635
O     -3.97102435    -3.87958014    -0.06416352
H      0.81001131     1.65652378    -0.00081312
H     -0.49022314     1.31049222    -1.18853798
H     -0.91543035     1.73735170     0.48476788
H     -0.37342720    -2.80316071    -0.33746382
H     -0.27214938    -2.38197537     1.37636352
H     -2.48312124    -3.09572216    -1.21278138
      15
Molecule       9221 -1468.30626899   COC(=O)NCC=O
C      0.31666343     1.31527571     0.17773862
O     -0.07747130    -0.02890309    -0.11530414
C      0.55232421    -0.58335136    -1.17682164
O      1.38406188    -0.02645615    -1.85746324
N      0.10995102    -1.86316494    -1.35812913
C      0.56039200    -2.67553060    -2.46155659
C      1.37773021    -3.87812621    -2.00800381
O      1.39523589    -4.93424189    -2.58086024
H      1.38296144     1.36494252     0.41221000
H      0.11150266     1.97373039    -0.66993190
H     -0.27637561     1.61325610     1.04264834
H     -0.62565654    -2.19026730    -0.75382091
H     -0.26528856    -3.02197395    -3.09225108
H      1.21314278    -2.03923243    -3.07212229
H      1.97572219    -3.69100334    -1.08647523
      16
Molecule       9222 -1567.39001414   OCC(=O)CCC=O
O      0.20346760     1.37051145    -0.09450885
C      0.07253205     0.00303103     0.14285970
C     -1.35812053    -0.47003213    -0.06567947
O     -2.22291024     0.34268784    -0.31325005
C     -1.63166225    -1.96079656     0.03048899
C     -3.10187115    -2.28322196     0.32690065
C     -3.43451280    -3.72518735     0.02229969
O     -3.95164345    -4.49354615     0.78942762
H     -0.69866835     1.68896309    -0.25659370
H      0.73693721    -0.58105702    -0.51464078
H      0.35817764    -0.26186065     1.17669907
H     -1.33592011    -2.39039797    -0.93927020
H     -0.96058066    -2.41260773     0.76979675
H     -3.36167885    -2.06789075     1.36620497
H     -3.72320782    -1.64481210    -0.31510211
H     -3.15892181    -4.04503173    -1.01181995
      15
Molecule       9223 -1463.17261402   OCC(=O)CNC=O
O      0.14970128     1.33252030    -0.08179135
C      0.05128938    -0.04671751     0.10321698
C     -1.38795661    -0.52299116     0.00524156
O     -2.27439564     0.27824522    -0.21065314
C     -1.66881186    -2.00045147     0.18288796
N     -3.08010395    -2.25582524     0.05699480
C     -3.59317190    -3.50543206     0.17691347
O     -2.92905858    -4.49724871     0.39513050
H     -0.75695094     1.64238482    -0.23000229
H      0.64601597    -0.59538374    -0.64608288
H      0.44636435    -0.34864688     1.08756017
H     -1.09000219    -2.56960934    -0.55828232
H     -1.28774307    -2.32528467     1.16143629
H     -3.66796792    -1.45528460    -0.12463851
H     -4.69319236    -3.51946490     0.05260018
      15
Molecule       9224 -1433.28684805   OCC(=O)COC=N
O     -0.40311417     1.18147771    -0.55104597
C     -0.18529765    -0.05844410     0.06156112
C     -1.46891157    -0.87779396     0.03427758
O     -2.54382886    -0.42156161    -0.25119906
C     -1.28495717    -2.36048206     0.38473201
O     -2.46370728    -2.96739793     0.85359376
C     -3.43624994    -3.20777509    -0.06072593
N     -4.53093603    -3.69950051     0.32092997
H      0.39102668     1.71365861    -0.44677451
H      0.61198870    -0.64786746    -0.42655617
H      0.10522370     0.03079067     1.12413935
H     -0.89054899    -2.86875462    -0.51051992
H     -0.53724487    -2.47996920     1.17487986
H     -3.14641068    -2.95623439    -1.08743459
H     -5.14557231    -3.83977982    -0.47790797
      14
Molecule       9225 -1383.60880592   OCC(=O)COC=O
O     -0.31987813     1.22633967    -0.45344697
C     -0.14177317    -0.05213522     0.08611840
C     -1.45132706    -0.82317926     0.02209844
O     -2.51141486    -0.32411874    -0.24592121
C     -1.32834289    -2.32616567     0.30707824
O     -2.54614436    -2.87983665     0.76157369
C     -3.53088558    -3.04248498    -0.15845117
O     -4.61697711    -3.42786506     0.14259899
H      0.49502866     1.72254932    -0.33285497
H      0.63054432    -0.64172303    -0.44078468
H      0.15812271    -0.03484631     1.14986732
H     -0.97871410    -2.81670623    -0.61461370
H     -0.58371120    -2.52490442     1.08269593
H     -3.20130567    -2.81556146    -1.18799157
      15
Molecule       9226 -1459.01159873   OCC(=O)NCC=O
O      0.42958198     0.11000276     0.85381887
C     -0.18345498     0.23004864    -0.42203483
C     -1.53507305    -0.48267517    -0.54467815
O     -2.25987215    -0.31064511    -1.50688747
N     -1.81731587    -1.31674356     0.49454564
C     -3.02841044    -2.10103211     0.54939581
C     -2.76999473    -3.58928925     0.35945310
O     -3.39995042    -4.45633496     0.90310721
H      0.07379657     0.79923967     1.42318595
H     -0.32805123     1.27203707    -0.72826748
H      0.49618656    -0.22815605    -1.14836632
H     -1.11939220    -1.38307805     1.22055135
H     -3.57962405    -1.95038077     1.48299440
H     -3.65459108    -1.75920174    -0.28526685
H     -1.93604984    -3.81448108    -0.34424297
      14
Molecule       9227 -1391.78148924   OCC(=O)OCC=O
O      0.21885529     1.15507642    -0.52172078
C      0.02735129    -0.05403158     0.15311037
C     -1.41291462    -0.51490771     0.04658082
O     -2.26290018     0.11675349    -0.53162430
O     -1.61054524    -1.68872517     0.67349246
C     -2.93517650    -2.23583748     0.65312910
C     -2.94195158    -3.53571307    -0.13419297
O     -3.81688849    -4.35208700    -0.04098972
H     -0.64836560     1.41013913    -0.86779376
H      0.67275122    -0.84638850    -0.25390550
H      0.27588389     0.03433278     1.22181978
H     -3.24693488    -2.42100963     1.68376586
H     -3.62359884    -1.52400582     0.18592406
H     -2.07132493    -3.66088299    -0.81600392
      17
Molecule       9228 -1648.91353432   COC(C)=NCC#C
C      0.12386021     1.31124347    -0.29315466
O     -0.05492329    -0.04526674     0.11585096
C     -1.32626605    -0.48794476     0.18830417
C     -1.37276966    -1.92742171     0.63520171
N     -2.29232361     0.28388158    -0.10367688
C     -3.65480206    -0.23874778    -0.01020804
C     -4.16040957    -0.30254504     1.36331778
C     -4.56313617    -0.35528435     2.49488792
H      1.20151539     1.48064686    -0.28462030
H     -0.28381687     1.47222974    -1.29496087
H     -0.38039742     1.99395779     0.39604555
H     -0.36982824    -2.28670117     0.86422766
H     -2.01007166    -2.02659546     1.51798600
H     -1.80132655    -2.55708291    -0.15194063
H     -4.30372375     0.42625514    -0.59147477
H     -3.75134770    -1.23545880    -0.46887286
H     -4.92571996    -0.39405666     3.49211968
      16
Molecule       9229 -1567.02543114   COC(C)=NCC#N
C      0.13904083     1.30990811    -0.31108136
O     -0.06001820    -0.04482855     0.10320642
C     -1.33006608    -0.46885462     0.19511880
C     -1.39521745    -1.89952496     0.66320369
N     -2.28918572     0.31799494    -0.09578415
C     -3.65359672    -0.17552663     0.01209325
C     -4.11013162    -0.31508251     1.40474987
N     -4.44526692    -0.43139394     2.50479838
H      1.21912365     1.45960094    -0.30812312
H     -0.27069502     1.47261113    -1.31137332
H     -0.35012270     2.00050473     0.38049364
H     -0.39133345    -2.31074382     0.76332347
H     -1.90792314    -1.95888163     1.62802937
H     -1.96154566    -2.51105081    -0.04668124
H     -4.31867931     0.53751406    -0.48587861
H     -3.80570956    -1.14492609    -0.48629305
      16
Molecule       9230 -1537.39694405   COC(N)=NCC#C
C      0.24632848     1.12812762    -0.44231152
O     -0.08274714    -0.11732284     0.17124548
C     -1.39739680    -0.41048828     0.25451722
N     -1.57025889    -1.68290874     0.75701607
N     -2.28535453     0.41310019    -0.14437973
C     -3.67979207    -0.00953446    -0.09806126
C     -4.20590644    -0.27293454     1.24848347
C     -4.60242584    -0.51254889     2.35941599
H      1.33646383     1.17305740    -0.44456813
H     -0.14275683     1.17389332    -1.46280659
H     -0.17160131     1.96359265     0.12513415
H     -0.74492232    -2.06950518     1.19047635
H     -2.41698178    -1.81644910     1.29297096
H     -4.28374242     0.78225152    -0.55500730
H     -3.84161248    -0.91151508    -0.71116320
H     -4.97330403    -0.69509321     3.33775636
      15
Molecule       9231 -1455.61802752   COC(N)=NCC#N
C      0.22255789     1.17206328    -0.40183896
O     -0.08403263    -0.10709531     0.15661349
C     -1.38742622    -0.42451685     0.25065123
N     -1.53210974    -1.71893954     0.69308708
N     -2.29327141     0.41037635    -0.09337487
C     -3.67688784    -0.02058102    -0.06699543
C     -4.17028299    -0.40625093     1.27000297
N     -4.49623327    -0.74490806     2.32704605
H      1.31166921     1.22657984    -0.41919416
H     -0.18377985     1.26169202    -1.41232083
H     -0.19308828     1.97287139     0.21440500
H     -0.68747146    -2.12494779     1.06759795
H     -2.35711719    -1.91619646     1.24130060
H     -4.30537533     0.79927641    -0.42915985
H     -3.85992012    -0.87770043    -0.73469391
      16
Molecule       9232 -1532.00412768   NC(CO)=NCC#C
N     -0.20781198     0.62296982    -0.98611477
C     -0.22869669    -0.30711348     0.02355688
C      1.13397233    -0.91365740     0.32507929
O      1.92232580    -1.11391024    -0.84294375
N     -1.21453638    -0.65603645     0.76182123
C     -2.49574001     0.02303504     0.56260086
C     -3.10887382    -0.17646278    -0.75647149
C     -3.58096227    -0.33627020    -1.85207867
H      0.60841573     0.57029489    -1.57912678
H     -1.07666666     0.81590785    -1.46265015
H      1.70480341    -0.21554420     0.94757757
H      0.97870863    -1.83225072     0.89903622
H      1.53837836    -1.84961566    -1.33169503
H     -3.19033718    -0.34455433     1.32597232
H     -2.39263669     1.10728857     0.73465539
H     -4.02196436    -0.49346201    -2.80535385
      15
Molecule       9233 -1451.60322194   NC(CO)=NCC#N
N     -0.26562932     1.14707257    -0.50386028
C     -0.11665163    -0.15637058    -0.12345687
C      1.31605493    -0.66964515    -0.06193479
O      1.38830984    -1.95379447     0.47496270
N     -1.02723949    -0.98978412     0.22222215
C     -2.42230363    -0.59085386     0.26937559
C     -2.95139739    -0.03755704    -0.99080537
N     -3.31052377     0.43184350    -1.98505013
H      0.53977186     1.60684920    -0.90002306
H     -1.14668983     1.44812208    -0.89423105
H      1.72761555    -0.63967989    -1.08616174
H      1.91111991     0.03797963     0.53778112
H      0.45899891    -2.22024153     0.59216308
H     -3.02765931    -1.46379027     0.53234759
H     -2.59673127     0.16230508     1.05321524
      17
Molecule       9234 -1626.09917256   COC(C)=NCC=O
C      0.04989566     1.34612960     0.20042066
O     -0.01334286    -0.03851609    -0.14172940
C     -1.18384106    -0.66465518     0.09629311
C     -1.10862108    -2.11607559    -0.30815989
N     -2.16273955    -0.03576439     0.60156203
C     -3.41162259    -0.71543099     0.85069295
C     -4.56007432     0.28520863     0.86434528
O     -5.71784542    -0.01804307     0.74681026
H      1.05753309     1.66864635    -0.06478838
H     -0.69685821     1.91887261    -0.35648650
H     -0.13224961     1.49152643     1.26882630
H     -0.13150152    -2.34021626    -0.73526626
H     -1.27753905    -2.76387129     0.55764584
H     -1.88182003    -2.35085851    -1.04632652
H     -3.66588309    -1.51496910     0.14031721
H     -3.40567914    -1.18303064     1.85023626
H     -4.22980568     1.33790476     1.00833719
      16
Molecule       9235 -1514.62650795   COC(N)=NCC=O
C      0.04424703     1.10668448     0.38011244
O     -0.05995802    -0.20921215    -0.16321315
C      0.58786879    -0.43228703    -1.32363529
N      0.51753616    -1.75816962    -1.66837984
N      1.20473167     0.51739348    -1.92550727
C      1.95256537     0.16128372    -3.12826662
C      0.95551655    -0.02523065    -4.25862346
O      0.47604109    -1.09743657    -4.55587212
H      1.08952847     1.37424621     0.55452889
H     -0.39437926     1.84348541    -0.29753009
H     -0.50673814     1.07677307     1.32121767
H     -0.14060089    -2.30108919    -1.13125160
H      0.54406587    -1.96396624    -2.65958683
H      2.63576061     0.98331986    -3.36595806
H      2.53523160    -0.76483721    -3.01625878
H      0.61404578     0.90358790    -4.76256945
      16
Molecule       9236 -1620.44280220   CC(CO)C#CC#C
C      0.01627608     1.57109649    -0.00746217
C     -0.00464953     0.02983141     0.04691924
C      0.75842667    -0.50550224     1.27293103
O      2.10521193    -0.08158378     1.14894072
C     -1.36482360    -0.49347315     0.03527883
C     -2.49640029    -0.92418983     0.03508141
C     -3.76959436    -1.40491481     0.03678430
C     -4.89895647    -1.83283423     0.03822494
H      1.04996387     1.92111350     0.01485601
H     -0.46616536     1.93322332    -0.91842918
H     -0.51645076     1.99178465     0.85091245
H      0.52210860    -0.35365250    -0.83826141
H      0.28997408    -0.11303138     2.18849864
H      0.67999169    -1.60192817     1.29846275
H      2.58589632    -0.36611556     1.93133256
H     -5.89225826    -2.20703799     0.03920112
      15
Molecule       9237 -1533.86783080   CC(CO)C#CC#N
C     -0.04931077     1.57046397    -0.00512811
C      0.04892795     0.03086211    -0.01455546
C      0.74216858    -0.49220076    -1.28849149
O     -0.05935519    -0.09354840    -2.38410201
C      0.73245491    -0.46999117     1.16898723
C      1.31322679    -0.87880593     2.14721117
C      1.96821579    -1.34077832     3.25216806
N      2.52731637    -1.73510572     4.19129291
H      0.94820961     2.01889873     0.02363538
H     -0.55703185     1.90089067    -0.91269434
H     -0.60758287     1.91965892     0.86644862
H     -0.96869498    -0.38340139    -0.01987818
H      1.75674329    -0.06948270    -1.34651354
H      0.83513870    -1.58608440    -1.22936877
H      0.37628177    -0.36687571    -3.19645885
      18
Molecule       9238 -1808.66928751   CCC(C)C#CC#C
C     -0.10202969     1.54465315     0.05864332
C      0.01461844     0.01909463     0.00421140
C      0.77083799    -0.50935670    -1.24252771
C      2.25171263    -0.07467293    -1.27746449
C      0.66270712    -1.96248254    -1.32260328
C      0.57436731    -3.16907512    -1.37630508
C      0.47858378    -4.52535922    -1.43499074
C      0.39257661    -5.72893393    -1.48814354
H      0.87339987     2.03078749     0.15333456
H     -0.58580685     1.93778751    -0.84270374
H     -0.70517992     1.85166162     0.91832871
H      0.51985539    -0.35459356     0.90287473
H     -0.98718322    -0.42329482     0.00806659
H      0.27521308    -0.09024329    -2.13117958
H      2.75250393    -0.47799775    -2.16106321
H      2.33480616     1.01479092    -1.30589007
H      2.78027928    -0.44027236    -0.39170749
H      0.31873717    -6.78683271    -1.53361670
      17
Molecule       9239 -1722.35410503   CCC(C)C#CC#N
C     -0.10489231     1.54026834     0.05356526
C      0.01544568     0.01498874     0.00723902
C      0.77405376    -0.51145923    -1.23993852
C      2.25610965    -0.07990864    -1.27851718
C      0.66694320    -1.96325270    -1.31632805
C      0.58167937    -3.16857277    -1.36195074
C      0.48570857    -4.52899925    -1.41651340
N      0.40433427    -5.68724715    -1.46297549
H      0.86924117     2.02930742     0.14420657
H     -0.59296388     1.92743549    -0.84778579
H     -0.70657301     1.84748407     0.91380749
H      0.52377632    -0.35351798     0.90596813
H     -0.98499795    -0.43017612     0.01310989
H      0.27587532    -0.10227555    -2.13118606
H      2.78512522    -0.44043006    -0.39133373
H      2.75630629    -0.48468078    -2.16158807
H      2.33501305     1.00915718    -1.31114591
      16
Molecule       9240 -1621.16381058   CCC(O)C#CC#C
C     -0.00945533     1.56422796     0.05985117
C     -0.03089877     0.03718214    -0.02025882
C      0.73420517    -0.49577384    -1.24963316
O      2.09238065    -0.06182219    -1.26850801
C      0.63538356    -1.95357725    -1.34476068
C      0.57501148    -3.16233265    -1.38499215
C      0.50538634    -4.52025492    -1.43425597
C      0.44395208    -5.72548209    -1.47644565
H      1.01810317     1.93576504     0.07178621
H     -0.51655463     2.01166106    -0.80218635
H     -0.51561853     1.91407669     0.96406596
H      0.41740668    -0.40248893     0.87993643
H     -1.06051316    -0.33544729    -0.06674623
H      0.29346123    -0.05206955    -2.15223085
H      2.56141833    -0.54738508    -0.58019279
H      0.38929823    -6.78510375    -1.51524244
      15
Molecule       9241 -1533.79880476   CCC(O)C#CC#N
C     -0.01418571     1.56352407     0.05267779
C     -0.02485690     0.03573599    -0.01572201
C      0.73901206    -0.49650748    -1.24571386
O      2.09486463    -0.07176889    -1.27847452
C      0.63901819    -1.95729009    -1.33600748
C      0.57915471    -3.16400539    -1.37195279
C      0.50907310    -4.52680429    -1.41770793
N      0.44898680    -5.68637725    -1.45351027
H      1.00972443     1.94491612     0.05786479
H     -0.52989484     2.00029157    -0.80934773
H     -0.51880194     1.91316731     0.95741465
H      0.43053865    -0.39513437     0.88525557
H     -1.05176072    -0.34475112    -0.05551008
H      0.29152886    -0.06541565    -2.15059576
H      2.55322378    -0.48236688    -0.53576004
      16
Molecule       9242 -1612.69431528   COC(C)C#CC#C
C      0.03003338     1.40854251     0.04959687
O     -0.07800878     0.00378588    -0.02799836
C      0.62080515    -0.57168781    -1.12594725
C      2.12536260    -0.72021252    -0.84076669
C      0.01031393    -1.86748198    -1.41725681
C     -0.46664901    -2.94584394    -1.68679176
C     -1.00520050    -4.16062207    -1.97993463
C     -1.48210478    -5.23803184    -2.24387928
H      1.05685222     1.74609612     0.25187174
H     -0.31860078     1.89389607    -0.87526850
H     -0.60820699     1.72773051     0.87660127
H      0.49103578     0.07218873    -2.01350725
H      2.57948849     0.25840598    -0.66322214
H      2.27504140    -1.34671551     0.04162567
H      2.63005373    -1.18315187    -1.69295370
H     -1.90214789    -6.18626608    -2.47084897
      15
Molecule       9243 -1525.56023294   COC(C)C#CC#N
C      0.00091704     1.39436756    -0.01967653
O      0.00887623    -0.01497161     0.09217416
C     -1.27871392    -0.60676080     0.02614192
C     -1.77822955    -0.77109553    -1.41952851
C     -1.20183299    -1.90268237     0.70276125
C     -1.16866250    -2.97970521     1.24737093
C     -1.12644211    -4.19700621     1.86470230
N     -1.09424463    -5.23296268     2.38916826
H      1.03341895     1.72331779     0.11357577
H     -0.35224124     1.73804552    -1.00196566
H     -0.62397423     1.85739086     0.75888220
H     -2.00013352     0.01470594     0.58449599
H     -1.87172813     0.20673826    -1.89860877
H     -1.07296777    -1.38022885    -1.98932364
H     -2.75841025    -1.25508331    -1.43313603
      14
Molecule       9244 -1409.52243695   NC(CO)C#CC#N
N     -0.09946888     1.47633944     0.00444365
C      0.01604804     0.01504991    -0.01816625
C      0.69877486    -0.55240654    -1.28268957
O     -0.07051247    -0.08695551    -2.37639705
C      0.70180689    -0.46519329     1.17684751
C      1.29693672    -0.87340568     2.14542835
C      1.96802722    -1.33396411     3.24187031
N      2.54248370    -1.72771605     4.17159123
H      0.82861965     1.88882466     0.05856933
H     -0.49049127     1.75896509    -0.89080083
H     -1.00652729    -0.38845810    -0.00868053
H      1.73697215    -0.18928721    -1.32558125
H      0.72070934    -1.65101322    -1.23402524
H      0.36849446    -0.33871027    -3.19368573
      14
Molecule       9245 -1433.88862963   OCC(O)C#CC#C
O      0.10452603     1.41951416    -0.08427166
C      0.10463796     0.02120319     0.05969760
C     -1.34452991    -0.50810893     0.06043175
O     -2.02262362    -0.01644620    -1.10264196
C     -1.39660651    -1.96028467     0.16406699
C     -1.39892143    -3.17001427     0.21748702
C     -1.41067283    -4.52867554     0.28193391
C     -1.41950774    -5.73469292     0.33800848
H     -0.52044842     1.60811717    -0.79685383
H      0.66235267    -0.48239452    -0.74812677
H      0.59435072    -0.22124319     1.00758801
H     -1.87207224    -0.04997245     0.90546603
H     -1.77572276    -0.58120218    -1.84473706
H     -1.42985896    -6.79533345     0.38927776
      13
Molecule       9246 -1345.73296188   OCC(O)C#CC#N
O      0.10900328     1.41765042    -0.05418957
C      0.11115833     0.01748386     0.04138191
C     -1.34049726    -0.50809311     0.05395099
O     -2.04005233    -0.01408768    -1.08846495
C     -1.39225094    -1.96317723     0.14929551
C     -1.39314153    -3.17092494     0.19347523
C     -1.40464001    -4.53529864     0.24856476
N     -1.41218146    -5.69590657     0.29298809
H     -0.50619524     1.63883425    -0.76542268
H      0.65122124    -0.46087766    -0.79333778
H      0.61872772    -0.25633796     0.97104448
H     -1.85420094    -0.06468221     0.91481299
H     -1.76177057    -0.52803686    -1.85645056
      16
Molecule       9247 -1587.88886597   CC(CO)C#CC=O
C      0.11309554     1.60516470    -0.02835480
C      0.03362504     0.06441451    -0.01239210
C      0.66755896    -0.55490887    -1.27092837
O     -0.06968601    -0.08312993    -2.38465183
C      0.64594093    -0.48952663     1.18851216
C      1.18086899    -0.95108671     2.16923446
C      1.78558072    -1.47881589     3.36378152
O      2.70280906    -2.26816512     3.37954780
H      1.15552369     1.93619308     0.00573712
H     -0.34263715     1.97850518    -0.94689482
H     -0.40947668     2.03090965     0.83143705
H     -1.02670724    -0.22435054    -0.01787885
H      1.72615883    -0.25815242    -1.32488067
H      0.62995274    -1.65093538    -1.19415469
H      0.33968559    -0.42179885    -3.18584391
H      1.33696565    -1.09812628     4.30427580
      18
Molecule       9248 -1776.02938248   CCC(C)C#CC=O
C     -0.02921849     1.51552249     0.18041017
C      0.08930990    -0.00674300     0.07174762
C      0.70600172    -0.49126872    -1.26723759
C      2.17319651    -0.04810495    -1.45079077
C      0.60419179    -1.94451590    -1.35999049
C      0.54191059    -3.15126832    -1.39903167
C      0.43409710    -4.58328300    -1.48601876
O      1.04405849    -5.36445819    -0.79117715
H      0.94783758     2.00725616     0.17599406
H     -0.61668417     1.92866704    -0.64725870
H     -0.53049583     1.79248194     1.11252382
H      0.69441761    -0.40102727     0.89644412
H     -0.90357441    -0.45732831     0.17480612
H      0.11235036    -0.05664615    -2.08421519
H      2.79466037    -0.43064201    -0.63570900
H      2.57831975    -0.42636176    -2.39265688
H      2.24598185     1.04214454    -1.46315424
H     -0.27397346    -4.93745109    -2.26350631
      16
Molecule       9249 -1588.43668174   CCC(O)C#CC=O
C      0.07671956     1.48750925     0.23180929
C      0.05464839    -0.03014042     0.04447640
C      0.65184434    -0.45606500    -1.31494847
O      1.98619793     0.00320254    -1.49152816
C      0.55129478    -1.90663289    -1.49186815
C      0.51575101    -3.11099240    -1.59054268
C      0.43269838    -4.54204320    -1.72899793
O      1.36173977    -5.29998077    -1.56910893
H      1.09392628     1.87365673     0.13247441
H     -0.54603921     1.98675944    -0.51849353
H     -0.30403470     1.76155804     1.21962901
H      0.62464394    -0.52524787     0.84073697
H     -0.96933259    -0.41535521     0.10869158
H      0.08149661     0.03615472    -2.11336930
H      2.55657692    -0.52029123    -0.91667996
H     -0.57701540    -4.91177431    -2.00045053
      16
Molecule       9250 -1580.34431962   COC(C)C#CC=O
C      0.02880352     1.40242986     0.06265263
O     -0.08702941    -0.00115746    -0.03934262
C      0.62685144    -0.56418048    -1.13054381
C      2.13067555    -0.71266442    -0.83641708
C      0.03075749    -1.86215021    -1.43982232
C     -0.42219372    -2.94434121    -1.72591657
C     -0.99929002    -4.22828076    -2.02756801
O     -0.66264624    -4.93144023    -2.95272553
H      1.05124466     1.72821706     0.30102853
H     -0.28864392     1.90324575    -0.86498863
H     -0.63190227     1.71353381     0.87470035
H      0.50269066     0.07873331    -2.01953348
H      2.57940346     0.26611647    -0.64887011
H      2.27652914    -1.34395706     0.04315263
H      2.64165558    -1.16798639    -1.68858986
H     -1.80185777    -4.53626200    -1.32698770
      14
Molecule       9251 -1400.89982934   OCC(O)C#CC=O
O      0.21136055     1.33912843    -0.23926235
C      0.13801318    -0.05114180    -0.05597381
C     -1.33641414    -0.47646410     0.12886893
O     -2.11302437     0.02799117    -0.95955531
C     -1.46208833    -1.91884552     0.29005150
C     -1.53105574    -3.12337471     0.36334078
C     -1.61461918    -4.55702902     0.49105226
O     -2.02490576    -5.29354158    -0.37557141
H     -0.46572557     1.55594901    -0.89377447
H      0.56121075    -0.60928270    -0.90785103
H      0.71786276    -0.30528832     0.83625563
H     -1.72431035     0.03538122     1.01723410
H     -2.01053432    -0.57795899    -1.70319460
H     -1.26457646    -4.94536254     1.46845145
      20
Molecule       9252 -1897.72982392   CC#CCC(C)CO
C      0.05721451     1.49376453     0.01840798
C      0.03538688     0.03782560    -0.01249995
C      0.02721709    -1.16623712    -0.03844629
C     -0.00381599    -2.62468433    -0.06050482
C     -1.43307445    -3.21695367    -0.03896499
C     -2.24257825    -2.81103742    -1.27404560
C     -1.35352080    -4.73713499     0.10282716
O     -2.67187851    -5.24354865     0.24676053
H      0.91441669     1.86775885     0.58954131
H      0.12440706     1.91481457    -0.99102357
H     -0.84924351     1.89665952     0.48392379
H      0.52096758    -2.98917070    -0.95547818
H      0.56085583    -3.01117856     0.79901382
H     -1.94181691    -2.83578649     0.85533762
H     -1.75625670    -3.16877590    -2.19050446
H     -3.24400370    -3.24411650    -1.23262588
H     -2.32806847    -1.72347054    -1.34262102
H     -0.85833332    -5.16313965    -0.78675017
H     -0.73481035    -4.99553199     0.97790442
H     -2.62514131    -6.20326895     0.27466351
      18
Molecule       9253 -1715.27579822   CC#CCC(O)CO
C     -0.08475673     1.41066014    -0.15658659
C     -0.01889641    -0.04333144    -0.09536250
C      0.07250320    -1.24375637    -0.03562228
C      0.09797606    -2.70190031     0.02156017
C     -1.32702877    -3.28150626     0.13016725
O     -2.14314836    -2.84463875    -0.94856859
C     -1.34600378    -4.80517079     0.06037359
O     -2.66377754    -5.30384711     0.13968473
H      0.81382477     1.86376959     0.27622817
H     -0.16877254     1.76430378    -1.19000323
H     -0.94780283     1.79555430     0.39760966
H      0.57517964    -3.10285912    -0.88193993
H      0.69437142    -3.04102467     0.87825311
H     -1.76654886    -2.96749284     1.08953333
H     -2.12036185    -1.88031368    -0.95626916
H     -0.84819305    -5.12148248    -0.87183947
H     -0.78743156    -5.22737731     0.90245534
H     -3.17602171    -4.78346934    -0.49119058
      22
Molecule       9254 -2086.29516433   CCC(C)CC#CC
C      0.15855337     1.53117043     0.05888371
C     -0.00093507     0.00909632    -0.00815604
C     -1.45856876    -0.48416406    -0.03430200
C     -2.22092646    -0.01226462    -1.27808444
C     -1.48601628    -2.02976618     0.07941187
C     -2.82390457    -2.59372727     0.22577406
C     -3.93533191    -3.03988138     0.35586651
C     -5.27351566    -3.59282917     0.51389972
H      1.21373380     1.80905066     0.14512798
H     -0.23797641     2.02446822    -0.83351460
H     -0.36532708     1.94511362     0.92797228
H      0.52199435    -0.37556401    -0.89525725
H      0.50441314    -0.43784784     0.85805734
H     -1.96885625    -0.08581733     0.85361983
H     -3.23496458    -0.42106088    -1.28743234
H     -2.29731947     1.07781211    -1.31720124
H     -1.71584057    -0.34555804    -2.19345462
H     -0.99991552    -2.45917692    -0.80856373
H     -0.86954193    -2.33447914     0.93559497
H     -5.28315786    -4.41266829     1.24101225
H     -5.98064493    -2.83326026     0.86583511
H     -5.65856340    -3.98761542    -0.43306173
      20
Molecule       9255 -1900.30386776   CCC(O)CC#CC
C      0.05345082     1.55593639     0.17279250
C     -0.02173829     0.03835234    -0.00714175
C      0.71310487    -0.45232536    -1.26206445
O      2.07889342    -0.06129569    -1.25931767
C      0.55785962    -1.97916567    -1.44233215
C      1.18493210    -2.49579087    -2.65238519
C      1.69810523    -2.91100082    -3.65898870
C      2.32352215    -3.41055055    -4.87512173
H      1.09458701     1.88793896     0.18901483
H     -0.44677627     2.07437188    -0.65261716
H     -0.42658696     1.86953966     1.10454671
H      0.41104682    -0.46484459     0.87040648
H     -1.06915598    -0.28524856    -0.05834051
H      0.28977932     0.04316327    -2.14423704
H      2.52185035    -0.54049021    -0.54972242
H      0.98008242    -2.47838176    -0.55658796
H     -0.51228174    -2.22536980    -1.43974542
H      2.91100602    -4.31478095    -4.67992333
H      1.57636084    -3.66084739    -5.63662935
H      2.99977898    -2.66508027    -5.30820662
      20
Molecule       9256 -1893.94029423   COC(C)CC#CC
C     -0.19912381     1.37618889     0.01649965
O      0.02124355    -0.01331548    -0.01307789
C      0.69380163    -0.53360578     1.12284539
C     -0.26459116    -0.74758945     2.29760217
C      1.34174599    -1.85728898     0.67825418
C      2.39927128    -1.68520480    -0.31067519
C      3.28296555    -1.53578923    -1.11432324
C      4.34523883    -1.35920581    -2.09442850
H      0.74393821     1.93443950     0.12414114
H     -0.66082019     1.64818507    -0.93615192
H     -0.87526046     1.68413648     0.82841839
H      1.49369534     0.16205579     1.42349015
H     -1.04492641    -1.46572607     2.02569336
H      0.27136456    -1.12948849     3.17245724
H     -0.74968673     0.18823051     2.58865060
H      1.73778074    -2.36863716     1.56469545
H      0.54679779    -2.49837129     0.27558081
H      4.31889096    -2.14611868    -2.85664164
H      4.25366849    -0.39762279    -2.61195630
H      5.33497294    -1.38831348    -1.62478625
      21
Molecule       9257 -1931.31726824   CCC(C)OC=NC
C     -0.00636665     1.54147582    -0.07393020
C     -0.02476091     0.01354416     0.00507232
C     -1.43230726    -0.57777792     0.06029407
C     -1.43940305    -2.10439032     0.06398501
O     -2.04673645    -0.08534290     1.26550740
C     -3.38590205     0.04863065     1.26284837
N     -4.01112697     0.33157656     2.31720681
C     -5.44492618     0.49898076     2.21393523
H      1.01976154     1.91961394    -0.09819899
H     -0.51373164     1.89811916    -0.97759289
H     -0.51089025     1.97918948     0.79104943
H      0.48735760    -0.41751375    -0.86338723
H      0.52283270    -0.32438928     0.89316530
H     -2.01146539    -0.20818174    -0.79993016
H     -2.46126462    -2.49168485     0.11888021
H     -0.97604745    -2.49286466    -0.84832566
H     -0.88415777    -2.48461715     0.92671725
H     -3.85518939    -0.09077669     0.27466517
H     -5.72380717     1.50919745     2.53578950
H     -5.84502697     0.33986074     1.19832212
H     -5.94771657    -0.19925293     2.89313759
      19
Molecule       9258 -1743.42524549   CN=COC(C)CO
C     -0.10177599     1.30832736     0.02591741
N     -0.02331183    -0.13633201    -0.02708407
C      0.54107607    -0.72047550     0.93205020
O      0.68382461    -2.06080979     0.93638701
C      1.21180275    -2.67121999     2.13052535
C      0.09999548    -2.89048513     3.15096129
C      1.85145330    -3.97346857     1.64563135
O      0.91253929    -4.82132929     1.01769176
H      0.40295381     1.73730386    -0.84733250
H     -1.15052772     1.62178078    -0.02853272
H      0.34422832     1.74967530     0.93266253
H      0.97141404    -0.21673637     1.81261979
H      1.99695656    -2.02376889     2.54702747
H     -0.64004086    -3.58592002     2.74914784
H      0.51114539    -3.31382059     4.07290067
H     -0.39605414    -1.94804980     3.39990472
H      2.68714876    -3.72727534     0.97320411
H      2.25613300    -4.52343695     2.50153312
H      0.52196639    -4.30981084     0.29903079
      20
Molecule       9259 -1890.55488065   CC(CO)CCC#C
C     -0.07742992     1.58562317    -0.10055441
C      0.02751895     0.05622625    -0.02433085
C      0.72585298    -0.49884112    -1.26806091
O     -0.04471292    -0.15276821    -2.41009740
C      0.75004362    -0.43821276     1.23902318
C      0.01041187    -0.10549794     2.55184987
C      0.67639746    -0.65624557     3.72602276
C      1.24596364    -1.12208502     4.67669435
H      0.91513130     2.04724606    -0.02489985
H     -0.51700990     1.88448774    -1.05447554
H     -0.69838371     1.99525242     0.70127051
H     -0.98963123    -0.36143573    -0.02753521
H      1.74461582    -0.08081945    -1.33432447
H      0.82468966    -1.59240826    -1.17776222
H      0.43408817    -0.43509517    -3.19430632
H      0.87875325    -1.52573878     1.18661742
H      1.75913104    -0.00927883     1.28374963
H     -0.08155184     0.98081419     2.66731790
H     -1.01566643    -0.49350109     2.49880896
H      1.73906852    -1.52821430     5.52453858
      19
Molecule       9260 -1809.11983931   CC(CO)CCC#N
C      0.08721639     1.58280395     0.01609666
C      0.01005401     0.05017401     0.03850313
C      0.75081607    -0.51089857     1.25552441
O      2.11381257    -0.12754373     1.16205698
C     -1.43143701    -0.48314132     0.02385391
C     -2.20004938    -0.12853013    -1.26568890
C     -3.53974839    -0.71158842    -1.28978567
N     -4.59585240    -1.18081184    -1.29119504
H      1.12478129     1.90507477     0.12369115
H     -0.30013733     2.00255489    -0.91693355
H     -0.48954814     2.01384939     0.84383392
H      0.53211983    -0.33760064    -0.84791518
H      0.28863969    -0.12126642     2.17816229
H      0.65014224    -1.60783402     1.27500062
H      2.56479881    -0.41287700     1.96158853
H     -1.42254792    -1.57381101     0.13013544
H     -1.98497300    -0.09025488     0.88541492
H     -2.29704107     0.95632484    -1.37623066
H     -1.65005342    -0.48682387    -2.14410863
      18
Molecule       9261 -1681.48566833   CC(CO)NCC#N
C     -0.36779279     1.81666004    -0.00631971
C      0.10183689     0.35876646     0.02101343
C     -1.08868955    -0.61897787     0.09386001
O     -1.86268341    -0.60106946    -1.09887261
N      0.96317263     0.12158080    -1.14414968
C      1.78127694    -1.08275206    -1.05598447
C      2.65493688    -1.20320132    -2.22813076
N      3.33162272    -1.31510016    -3.15733970
H      0.49043753     2.49116234    -0.02571544
H     -0.96220523     2.01950988    -0.90477633
H     -0.98198644     2.05038014     0.86952386
H      0.71381567     0.20573468     0.92072074
H     -0.73085587    -1.64885691     0.19687505
H     -1.70302118    -0.40133043     0.98014644
H     -2.39973016     0.19695560    -1.09812348
H      0.36886284     0.06182416    -1.96717680
H      2.41702438    -1.01066352    -0.16466746
H      1.22057540    -2.02956937    -0.96524294
      18
Molecule       9262 -1699.70415074   CC(CO)OCC#C
C      0.00836273     1.50878835     0.18714901
C     -0.03877051    -0.01481331     0.06614565
C     -1.47037658    -0.54632440    -0.04354718
O     -2.11581192    -0.07120312    -1.20842016
O      0.59755195    -0.48630386    -1.12507119
C      2.01065093    -0.41857385    -1.12276383
C      2.53437575    -1.07992980    -2.31127158
C      2.98979397    -1.61590768    -3.28444318
H      1.03335160     1.88948370     0.18911115
H     -0.53928282     1.96284351    -0.64194501
H     -0.46081055     1.82297281     1.12502185
H      0.44469702    -0.47821147     0.94261551
H     -1.43960971    -1.64627091    -0.02236147
H     -2.06176197    -0.20553477     0.81259618
H     -1.53110619    -0.29568337    -1.94237722
H      2.36271987     0.62439459    -1.10401233
H      2.41372407    -0.90637491    -0.21908280
H      3.38868389    -2.09241082    -4.14566021
      17
Molecule       9263 -1617.20610836   CC(CO)OCC#N
C      0.39907038     0.98092388    -0.53797849
C     -0.27141665    -0.23095889     0.10438009
C      0.39357941    -0.64471386     1.41854340
O      0.34151584     0.38455570     2.38697560
O     -1.63660057     0.05436909     0.47412001
C     -2.56816068     0.08000418    -0.57265584
C     -2.79304463    -1.25046274    -1.17571136
N     -2.95507088    -2.29321350    -1.64602263
H      1.41502827     0.72030058    -0.85049192
H     -0.13616552     1.32597220    -1.42732657
H      0.45738711     1.79846884     0.18392708
H     -0.25788865    -1.09101560    -0.58086801
H     -0.08672879    -1.56502561     1.78197622
H      1.45176177    -0.86092846     1.24087991
H     -0.59118286     0.59806512     2.50465670
H     -3.51314785     0.43494915    -0.14984926
H     -2.28486934     0.77473992    -1.37600159
      22
Molecule       9264 -2078.60754583   CCC(C)CCC#C
C     -0.15550357     1.53452901     0.07476152
C      0.02532128     0.01576748    -0.01639043
C      0.80899406    -0.47376380    -1.25044341
C      2.25927491     0.03251226    -1.24373156
C      0.73349881    -2.00896723    -1.33771971
C      1.28755045    -2.60313591    -2.65039462
C      1.10569904    -4.04741793    -2.73315289
C      0.94276047    -5.23778526    -2.77519279
H      0.79773474     2.05789098     0.19522519
H     -0.63979977     1.92938142    -0.82571223
H     -0.78321546     1.80024295     0.93111749
H      0.52583647    -0.34963164     0.89123531
H     -0.96515478    -0.45664604    -0.02524506
H      0.30955003    -0.06382786    -2.14226898
H      2.80582651    -0.27784364    -2.13904035
H      2.30447360     1.12432763    -1.20508928
H      2.80112774    -0.35460660    -0.37197040
H      1.27116380    -2.45481704    -0.49118991
H     -0.31126169    -2.32447436    -1.23745895
H      0.78954310    -2.12424117    -3.50439041
H      2.35426566    -2.37142519    -2.75288236
H      0.80477042    -6.28919676    -2.82408412
      21
Molecule       9265 -1997.25847329   CCC(C)CCC#N
C      0.09685864     1.54212949     0.08895630
C     -0.02583702     0.01814159    -0.00839814
C     -1.47174867    -0.51410444    -0.06512211
C     -2.20561491    -0.04644134    -1.33077008
C     -1.45877534    -2.04854234     0.06189759
C     -2.85939265    -2.67475791     0.22854930
C     -2.79847729    -4.11857191     0.44552973
N     -2.73131865    -5.25965038     0.61605357
H      1.14397094     1.83927332     0.20163457
H     -0.29029199     2.04615364    -0.80151904
H     -0.45187818     1.92836322     0.95541660
H      0.51995738    -0.33926141    -0.89257425
H      0.47555516    -0.43133727     0.85802168
H     -2.00678797    -0.11150795     0.80898672
H     -3.24723639    -0.38089968    -1.35132920
H     -2.22197484     1.04407195    -1.40354536
H     -1.71290528    -0.43332651    -2.23108960
H     -0.97369156    -2.49016340    -0.81723618
H     -0.85088607    -2.33481262     0.92707685
H     -3.37825214    -2.21886693     1.08052872
H     -3.48120020    -2.48991089    -0.65337321
      20
Molecule       9266 -1869.82761538   CCC(C)NCC#N
C      0.08154802     1.54959366     0.03056078
C      0.00061690     0.02178475     0.03005590
C     -1.43443416    -0.52737857    -0.00097337
C     -1.44191366    -2.05036740    -0.21496395
N     -2.13616008    -0.08806592     1.21370119
C     -3.57858187    -0.28474218     1.20074965
C     -4.19026005     0.27154540     2.41262063
N     -4.67231458     0.68580002     3.37698922
H      1.11994206     1.88797357     0.09622857
H     -0.34576926     1.96605464    -0.88869511
H     -0.47346914     1.96581004     0.87446033
H      0.54264353    -0.38315026    -0.83286193
H      0.50736634    -0.38013132     0.91922516
H     -1.96137984    -0.05511305    -0.84301633
H     -0.90260116    -2.55659599     0.59467222
H     -2.45743238    -2.45704770    -0.24914587
H     -0.95198376    -2.31441388    -1.15769656
H     -1.73404181    -0.53945795     2.03017532
H     -3.99509755     0.24382030     0.33408813
H     -3.91300537    -1.33361484     1.11492243
      20
Molecule       9267 -1887.35207232   CCC(C)OCC#C
C     -0.13982794     1.55867085    -0.01014770
C     -0.00532510     0.03467733    -0.03294568
C      0.74791810    -0.49079622    -1.25620297
C      0.95103305    -2.00722090    -1.20298069
O     -0.01429498    -0.10194602    -2.39914801
C      0.70511515    -0.10202755    -3.61540173
C     -0.11491822     0.47851227    -4.67204335
C     -0.76947195     0.95028971    -5.56139157
H      0.84309222     2.04222716     0.02988886
H     -0.65165357     1.91098127    -0.90873145
H     -0.70868979     1.89049055     0.86356794
H      0.51634350    -0.31430427     0.86623272
H     -0.99905220    -0.43013487    -0.02105691
H      1.73437631     0.00390568    -1.30572903
H      1.49577001    -2.37797965    -2.07631261
H      1.52719470    -2.28448128    -0.31446307
H     -0.01663550    -2.51719735    -1.16208085
H      1.63735046     0.47966434    -3.51106942
H      1.00222053    -1.12142924    -3.90964756
H     -1.35309333     1.36976571    -6.34309400
      19
Molecule       9268 -1805.39368808   CCC(C)OCC#N
C      0.01098148     1.46896673     0.73088054
C     -0.15879011     0.11900859     0.03056432
C     -1.57621520    -0.44458931     0.12528040
C     -1.74550781    -1.73943053    -0.66895044
O     -1.82978470    -0.66551610     1.52620761
C     -3.17764597    -0.74368754     1.89710743
C     -3.89294439     0.54392806     1.76538173
N     -4.44709223     1.55162527     1.65345210
H      1.04029255     1.82862083     0.64213181
H     -0.64752637     2.22727858     0.29347258
H     -0.23245071     1.38770765     1.79294410
H      0.09783386     0.20891300    -1.03161861
H      0.53083333    -0.61924360     0.45879095
H     -2.28534568     0.31267128    -0.24306819
H     -2.75706703    -2.14767559    -0.58031945
H     -1.56075423    -1.55783341    -1.73209582
H     -1.03814274    -2.49702897    -0.31766606
H     -3.73589695    -1.49999340     1.32597589
H     -3.20098695    -1.04642966     2.94871288
      20
Molecule       9269 -1894.95874210   CCC(O)CCC#C
C      0.03239124     1.57869329     0.09462832
C     -0.00654406     0.05183306    -0.00194038
C      0.69682002    -0.49306542    -1.25107570
O      2.06214069    -0.07576250    -1.30827963
C      0.57657786    -2.01717166    -1.36617448
C      1.23998518    -2.56458568    -2.64527194
C      1.19636384    -4.01834033    -2.73198799
C      1.14769921    -5.21878497    -2.77731522
H      1.06290130     1.94121181     0.05645001
H     -0.51067290     2.03869657    -0.73829145
H     -0.42403951     1.92898729     1.02508828
H      0.46704440    -0.39321446     0.88595376
H     -1.04512495    -0.30163165     0.00072065
H      0.24269247    -0.03391794    -2.14018209
H      2.50223947    -0.41692913    -0.52080583
H      1.04143458    -2.48627872    -0.48850549
H     -0.48045919    -2.30532458    -1.34747388
H      0.74628916    -2.12988320    -3.52464051
H      2.27754207    -2.21435333    -2.67921263
H      1.11217466    -6.27837931    -2.83143681
      19
Molecule       9270 -1813.65861530   CCC(O)CCC#N
C      0.02327827     1.57629052    -0.08670317
C      0.00177338     0.04890893     0.00804324
C     -1.41545248    -0.53418473     0.03571426
O     -2.16646681    -0.15917431    -1.11881112
C     -1.40936449    -2.05813539     0.21672187
C     -2.83953264    -2.62875248     0.26972163
C     -2.86272065    -4.08670472     0.34060066
N     -2.86109518    -5.24119561     0.39493572
H      1.04747995     1.95242362    -0.16259332
H     -0.53609950     1.91845841    -0.96127253
H     -0.43573224     2.03096355     0.79785879
H      0.54191705    -0.38940845    -0.84446668
H      0.53694458    -0.28223836     0.90649119
H     -1.96788841    -0.08219191     0.87109316
H     -1.66798143    -0.43825666    -1.89598675
H     -0.86339121    -2.52271038    -0.61433322
H     -0.86982969    -2.32125558     1.13275344
H     -3.37529709    -2.22825805     1.13848484
H     -3.39128830    -2.30000627    -0.61637100
      20
Molecule       9271 -1866.51562040   CCN(C)CCC#N
C     -0.00547693     1.53128326     0.15354189
C     -0.04534417     0.01105244    -0.00192975
N     -1.40430221    -0.52763242    -0.10985799
C     -2.06443316    -0.11720877    -1.34304820
C     -1.43307821    -1.97308118     0.06656987
C     -2.81638514    -2.45430146     0.55790572
C     -2.83751384    -3.89382575     0.80113697
N     -2.83185822    -5.03403966     0.98927100
H      1.01734904     1.85335499     0.37111457
H     -0.32361296     2.05386631    -0.75277624
H     -0.65177800     1.84822631     0.97737375
H      0.57891469    -0.28873166    -0.86666746
H      0.41251189    -0.44123997     0.88428836
H     -1.53445105    -0.47099419    -2.24811469
H     -3.08534757    -0.50650067    -1.37892033
H     -2.13573063     0.97113131    -1.39290499
H     -1.16248720    -2.52249012    -0.85362766
H     -0.69387635    -2.24635375     0.82461506
H     -3.07215341    -1.92516472     1.48147764
H     -3.59738828    -2.21826869    -0.17189331
      20
Molecule       9272 -1888.53179012   COC(C)CCC#C
C     -0.11267825     1.40486912     0.05185391
O      0.14214826     0.02258140    -0.03275668
C      0.69737071    -0.56204933     1.14075625
C     -0.35203449    -0.74447409     2.24072681
C      1.31001180    -1.89695787     0.71626764
C      2.41137243    -1.73303919    -0.34936434
C      2.98996941    -3.00396032    -0.76566584
C      3.44991741    -4.06578355    -1.09189819
H      0.79044783     1.96853313     0.33497777
H     -0.43458164     1.73340907    -0.93966972
H     -0.90778714     1.64759496     0.77151629
H      1.50090681     0.09619465     1.51787748
H     -1.16577090    -1.38424031     1.88495507
H      0.09608286    -1.21116210     3.12355002
H     -0.77962613     0.21210415     2.55394030
H      1.72170430    -2.39909529     1.59789732
H      0.51716141    -2.54121983     0.32028992
H      1.98600587    -1.21213289    -1.21342663
H      3.20490805    -1.08224158     0.04240489
H      3.86341978    -4.99665798    -1.39070976
      19
Molecule       9273 -1807.34900758   COC(C)CCC#N
C      0.05730525     1.39434522     0.07368646
O     -0.11325808     0.00860269    -0.12247679
C      0.65901090    -0.55233594    -1.17687380
C      2.13581247    -0.69569623    -0.80094793
C      0.02771325    -1.90791442    -1.49921187
C     -1.45340177    -1.77233069    -1.90090878
C     -2.07680706    -3.06092272    -2.18852063
N     -2.55507713    -4.08850467    -2.41452419
H      1.06367570     1.65006134     0.43348625
H     -0.13323863     1.96139720    -0.85095616
H     -0.66814224     1.70184907     0.83073619
H      0.57623725     0.10040302    -2.06471237
H      2.69667017    -1.15546500    -1.62058686
H      2.59329635     0.27499375    -0.59172968
H      2.24108829    -1.32445404     0.08862606
H      0.59074039    -2.38664076    -2.30627232
H      0.10625273    -2.55553368    -0.61952423
H     -2.00094450    -1.27867332    -1.09311557
H     -1.55057913    -1.13484251    -2.78802936
      18
Molecule       9274 -1707.53358639   OCC(O)CCC#C
O      0.09969299     1.42367986    -0.12775801
C      0.10324539     0.02249512     0.02933450
C     -1.32419219    -0.52774929     0.07694497
O     -2.04386332    -0.04832323    -1.06814099
C     -1.37853676    -2.04942401     0.19473400
C     -2.82131938    -2.58309323     0.30354687
C     -2.88522598    -4.03810155     0.34271000
C     -2.90826069    -5.23960310     0.37091344
H     -0.60541367     1.60764003    -0.76232379
H      0.65185577    -0.47645044    -0.79195992
H      0.63333665    -0.20605317     0.96048345
H     -1.84097343    -0.06644101     0.92753677
H     -1.68753337    -0.49774293    -1.84475464
H     -0.88872786    -2.50299958    -0.67750218
H     -0.80225985    -2.36748159     1.07092241
H     -3.29321346    -2.16943760     1.20436425
H     -3.40491164    -2.20336832    -0.54278651
H     -2.94450872    -6.30031575     0.39799667
      17
Molecule       9275 -1623.96375783   OCC(O)CCC#N
O      0.39277250     0.37852921     0.93653513
C     -0.13647080     0.27549446    -0.37343869
C     -1.50186656    -0.42680935    -0.41584757
O     -2.02977618    -0.40887399    -1.73728068
C     -1.43730919    -1.84191057     0.16309798
C     -2.82974885    -2.49744634     0.21619138
C     -2.78338220    -3.88678882     0.66280711
N     -2.72926865    -4.98593567     1.01570987
H     -0.10669776     1.05191499     1.40922412
H     -0.23052112     1.25405222    -0.86444065
H      0.59186983    -0.31196796    -0.94811819
H     -2.21425257     0.16930674     0.17238613
H     -1.41842865    -0.88938358    -2.30791945
H     -0.76867736    -2.45445736    -0.45625806
H     -0.99042749    -1.80009371     1.16014322
H     -3.48762151    -1.93680227     0.89091037
H     -3.28982851    -2.45496846    -0.77647248
      20
Molecule       9276 -1865.34531524   CC(CO)CCC=O
C     -0.06701216     1.58835961    -0.17503043
C      0.05640664     0.06543894    -0.03858090
C      0.73542325    -0.53753712    -1.27082736
O     -0.06629018    -0.25543199    -2.40793944
C      0.80957418    -0.36376180     1.23206931
C      0.11698922     0.04702565     2.54415835
C      0.78805723    -0.58092412     3.74399401
O      1.23817357     0.02275870     4.68304826
H      0.92209810     2.06237158    -0.14688003
H     -0.53694190     1.84299890    -1.12718055
H     -0.66800473     2.02182183     0.62909206
H     -0.95531188    -0.36291486     0.00106050
H      1.74616252    -0.10921798    -1.37960363
H      0.85277075    -1.62463479    -1.13234911
H      0.39822600    -0.56522120    -3.19038929
H      0.92934299    -1.45593925     1.22472125
H      1.82394345     0.05731966     1.21616356
H      0.10295327     1.13021593     2.68503747
H     -0.92347846    -0.31060709     2.52496315
H      0.84952048    -1.69512112     3.69924085
      19
Molecule       9277 -1761.24839693   CC(CO)CNC=O
C      0.13709735     1.49962424     0.17117278
C      0.01145554    -0.01542461    -0.01894453
C      0.68332635    -0.47321416    -1.31459897
O      0.00803133     0.13790314    -2.40339405
C      0.59041674    -0.80684131     1.16606127
N     -0.08607720    -0.53459025     2.42372828
C      0.53449496     0.00176202     3.50899110
O      1.70612672     0.30854427     3.57048350
H      1.18676042     1.78851393     0.29937582
H     -0.25867280     2.02290681    -0.70158165
H     -0.40879526     1.83502546     1.05701253
H     -1.05434375    -0.27073156    -0.11590916
H      1.74865416    -0.18926243    -1.29486748
H      0.63785756    -1.57220445    -1.39019367
H      0.48415533    -0.07354363    -3.21130598
H      0.54296933    -1.88317268     0.95281519
H      1.63994054    -0.54684629     1.32965625
H     -1.06877945    -0.74551873     2.49964118
H     -0.16799046     0.12950887     4.35700013
      19
Molecule       9278 -1740.94532806   CC(CO)COC=N
C     -0.07438026     1.54219741    -0.01353076
C     -0.01566190     0.01144116     0.02318914
C      0.73779986    -0.49967262     1.25267170
O      2.06919713    -0.01622188     1.18180512
C     -1.40750530    -0.61334413    -0.02290532
O     -2.02471060    -0.24567927    -1.25818871
C     -3.34983239    -0.45516649    -1.35777992
N     -3.94494463    -0.24159144    -2.45036244
H      0.93411609     1.95890386     0.01332975
H     -0.57883009     1.88842105    -0.91813498
H     -0.62455486     1.93051965     0.85309202
H      0.53102509    -0.34296915    -0.85986811
H      0.23459732    -0.14671441     2.16908045
H      0.71883581    -1.60183725     1.27108024
H      2.53158816    -0.28465365     1.98068721
H     -1.34479592    -1.70867304     0.04061238
H     -2.01830385    -0.25746962     0.82007494
H     -3.81099081    -0.80360092    -0.42232384
H     -4.93925674    -0.43213060    -2.34537886
      18
Molecule       9279 -1691.42981088   CC(CO)COC=O
C     -0.18165516     1.43973489    -0.14565984
C     -0.04162764    -0.07956372    -0.00621607
C      0.76005799    -0.46117009     1.24063515
O      2.06346942     0.07931488     1.10317189
C     -1.39739302    -0.78531683     0.02503398
O     -2.09065569    -0.58497797    -1.21297033
C     -3.31636844    -0.03093213    -1.18381526
O     -3.96553870     0.15704768    -2.16785174
H      0.80402868     1.90850872    -0.13994233
H     -0.68762609     1.70586199    -1.07704367
H     -0.75888607     1.85826824     0.68876919
H      0.51043871    -0.46511190    -0.87261107
H      0.25731656    -0.06543222     2.13962037
H      0.79555407    -1.55850852     1.34015006
H      2.55503502    -0.10520549     1.90850958
H     -1.27317556    -1.86654016     0.15058299
H     -2.01145570    -0.41415886     0.85805381
H     -3.64635627     0.22534489    -0.15741633
      18
Molecule       9280 -1676.33130555   CC(CO)OCC=O
C     -0.04810903     1.52047795     0.20611462
C     -0.03752186    -0.00106348     0.06210864
C     -1.44685025    -0.58903047    -0.03737936
O     -2.14003468    -0.10476306    -1.17072590
O      0.61018719    -0.42899947    -1.14022598
C      2.00237150    -0.25668835    -1.19201640
C      2.53251721    -1.04066559    -2.38203412
O      3.67335932    -0.99354454    -2.75569530
H      0.96273713     1.93704961     0.21251852
H     -0.61470092     1.96869541    -0.61339619
H     -0.52678176     1.80074101     1.14964437
H      0.47630284    -0.45697938     0.92492074
H     -1.36949849    -1.68683715    -0.05268084
H     -2.03173917    -0.30193721     0.84220878
H     -1.57116329    -0.28760282    -1.92759681
H      2.30495198     0.79514941    -1.30215047
H      2.49340679    -0.64201173    -0.28163210
H      1.76294569    -1.67543541    -2.87486984
      22
Molecule       9281 -2053.43751352   CCC(C)CCC=O
C     -0.08781499     1.55589496     0.14233492
C      0.01383414     0.03344970     0.00243986
C      0.77223883    -0.45479152    -1.24788649
C      2.24666571    -0.02753914    -1.22697719
C      0.61688759    -1.98255406    -1.38454475
C      1.13225982    -2.56689059    -2.71287586
C      0.95860279    -4.06660532    -2.75959937
O      0.33885993    -4.66935147    -3.59767089
H      0.89148833     2.02413409     0.27848553
H     -0.55082452     2.00377778    -0.74429873
H     -0.70120703     1.82590493     1.00757880
H      0.49373439    -0.38651213     0.89754747
H     -0.99999868    -0.38591544    -0.02125391
H      0.29536159     0.00687778    -2.12567419
H      2.77511687    -0.33425690    -2.13438703
H      2.34841431     1.05830351    -1.15114432
H      2.76781542    -0.47194919    -0.36988651
H      1.13168195    -2.47324244    -0.54621837
H     -0.44517734    -2.23842403    -1.28287396
H      0.61486402    -2.12830551    -3.57158098
H      2.20652746    -2.36298930    -2.81856082
H      1.45939970    -4.60822719    -1.92128759
      21
Molecule       9282 -1949.80306969   CCC(C)CNC=O
C      0.18066989     1.58562947     0.12391131
C     -0.05293744     0.08480135    -0.07424148
C      0.66383113    -0.52149833    -1.29490411
C      2.19130412    -0.45531837    -1.17756868
C      0.17917707    -1.96943534    -1.49995848
N      0.67419902    -2.58811754    -2.71977407
C      1.48878519    -3.67731586    -2.73511435
O      1.90498161    -4.26025144    -1.75643003
H      1.23124432     1.81339070     0.32646039
H     -0.11749164     2.15300708    -0.76514456
H     -0.40453214     1.96218223     0.96854632
H      0.26173020    -0.45817567     0.82754585
H     -1.13154543    -0.09492363    -0.17448643
H      0.35973751     0.05828882    -2.18120197
H      2.67302737    -0.92466257    -2.03976607
H      2.54653794     0.57722858    -1.12138369
H      2.53493088    -0.98158797    -0.27967350
H      0.51967473    -2.60733801    -0.67966131
H     -0.91836186    -1.99044251    -1.50412358
H      0.39533509    -2.19880915    -3.60668839
H      1.73778121    -3.98440626    -3.77107054
      20
Molecule       9283 -1880.48460869   CCC(C)COC=O
C      0.00543362     1.54849736    -0.07590159
C     -0.02448690     0.02021566     0.02340364
C     -1.43961433    -0.58521621     0.08123668
C     -2.24314680    -0.35573689    -1.20462050
C     -1.33129169    -2.07637047     0.40644641
O     -2.63153591    -2.63620291     0.63863944
C     -2.98230856    -3.75142222    -0.02560833
O     -4.03431822    -4.29476933     0.12956731
H      1.03494669     1.91828838    -0.05232843
H     -0.45040272     1.90770666    -1.00313605
H     -0.53254790     2.00851229     0.76026453
H      0.51726181    -0.41269100    -0.82915036
H      0.52799595    -0.28585895     0.92151008
H     -1.97864018    -0.11674024     0.91623359
H     -1.72497530    -0.78372244    -2.07202425
H     -3.23085216    -0.81888811    -1.13622772
H     -2.39192044     0.70943054    -1.39898444
H     -0.83531736    -2.61643668    -0.41266840
H     -0.74413690    -2.22984296     1.31851726
H     -2.19532646    -4.09991479    -0.72381494
      20
Molecule       9284 -1864.38585326   CCC(C)OCC=O
C      0.16789688     1.48251589     0.06415901
C      0.01649805    -0.03981463     0.03070511
C     -1.43818309    -0.50878709    -0.02131859
C     -1.55193092    -2.02884794    -0.15457959
O     -2.06405701    -0.03916672     1.17356562
C     -3.46588739    -0.02092581     1.16141680
C     -3.93891110     0.75194134     2.38174553
O     -5.09263689     0.84955892     2.70439500
H      1.22132735     1.77145339     0.12412495
H     -0.25216795     1.94240095    -0.83763450
H     -0.35188624     1.90245053     0.92859956
H      0.53879001    -0.45241489    -0.84054482
H      0.48553740    -0.48383892     0.91758772
H     -1.93651340    -0.03270680    -0.88422073
H     -1.07320087    -2.52157699     0.69767505
H     -2.59457421    -2.35673597    -0.19883631
H     -1.06052524    -2.36828763    -1.07161659
H     -3.86202082     0.48194628     0.26143544
H     -3.91535944    -1.02557864     1.19043870
H     -3.11198594     1.23098163     2.95130575
      20
Molecule       9285 -1869.76674696   CCC(O)CCC=O
C      0.11252128     1.59288464     0.14186745
C      0.00374214     0.07114895     0.01784428
C      0.66028772    -0.48057921    -1.25308396
O      2.04034370    -0.12512762    -1.32969406
C      0.47305945    -1.99916733    -1.39091050
C      1.07489935    -2.55213677    -2.69294313
C      1.12302117    -4.05969388    -2.70233329
O      0.64051893    -4.76826044    -3.54777731
H      1.15733950     1.91081075     0.09685581
H     -0.42011233     2.09214058    -0.67484111
H     -0.31618810     1.94460406     1.08478581
H      0.47087811    -0.41151197     0.88960251
H     -1.04960827    -0.23482808     0.03184136
H      0.20979176     0.00993215    -2.12629103
H      2.47222593    -0.46072172    -0.53523136
H      0.94393624    -2.49050850    -0.52598153
H     -0.59537784    -2.24006614    -1.33905055
H      0.51918711    -2.21129106    -3.57138583
H      2.10469135    -2.17763898    -2.77220824
H      1.66057276    -4.50119716    -1.82791942
      19
Molecule       9286 -1766.42974262   CCC(O)CNC=O
C     -0.20187361     1.50918555    -0.13128821
C      0.06081090     0.00947884     0.02671991
C      0.75590259    -0.61193003    -1.18614869
O      2.01894980     0.00576661    -1.45946586
C      0.93591242    -2.12635011    -1.04201269
N      1.64765751    -2.66048243    -2.18633225
C      1.28454578    -3.80081654    -2.82556517
O      0.37618702    -4.53339545    -2.49111699
H      0.72756709     2.04707046    -0.33626996
H     -0.88602674     1.70162877    -0.96460834
H     -0.65052939     1.92844188     0.77376579
H      0.68013874    -0.17241581     0.91781614
H     -0.88168915    -0.52420764     0.20036619
H      0.16305302    -0.41777137    -2.08850609
H      2.53896950    -0.02375218    -0.64728195
H      1.48135742    -2.34111918    -0.10936582
H     -0.02644705    -2.64042555    -0.98149133
H      2.38634833    -2.08610946    -2.56305856
H      1.92590815    -3.99762741    -3.70779020
      19
Molecule       9287 -1744.10985832   CCC(O)COC=N
C      0.11662089     1.56868660     0.32714093
C     -0.01145915     0.05554749     0.13300434
C      0.91903342    -0.74654508     1.04961265
O      0.69673805    -0.46078895     2.42778103
C      0.81780512    -2.25132989     0.78472336
O      1.83582516    -2.97950629     1.45600603
C      1.59838306    -3.35821251     2.72868210
N      2.51697361    -3.89713794     3.40474330
H      1.12279366     1.91205664     0.06467608
H     -0.59758384     2.10868977    -0.30092795
H     -0.06309154     1.84356538     1.36972855
H     -1.04960536    -0.26009797     0.31833817
H      0.20345693    -0.20947868    -0.90950728
H      1.95905443    -0.44841723     0.87031462
H     -0.24774097    -0.55232484     2.60002409
H     -0.17820986    -2.61895781     1.07666980
H      0.95441162    -2.46028401    -0.28046365
H      0.56864194    -3.16827543     3.05632527
H      2.16497964    -4.14834308     4.32600695
      18
Molecule       9288 -1694.88111296   CCC(O)COC=O
C      0.05815482     1.56953964     0.31409663
C      0.01366460     0.05390766     0.10262189
C      0.90064155    -0.71353133     1.08828051
O      0.55086903    -0.46309254     2.44538459
C      0.89337554    -2.21792805     0.80666491
O      1.85520142    -2.89355234     1.61464963
C      1.45560003    -3.34337061     2.82169881
O      2.20905499    -3.83154130     3.60760481
H      1.06619520     1.95906656     0.13766715
H     -0.62496001     2.08232322    -0.36877048
H     -0.21983324     1.82791422     1.33919030
H     -1.02077075    -0.30901576     0.20079822
H      0.32497340    -0.19288168    -0.91991664
H      1.93635282    -0.36374874     1.00065395
H     -0.40190428    -0.58213925     2.53591832
H     -0.11100564    -2.63155183     0.98058725
H      1.17055567    -2.42341724    -0.23080079
H      0.36650996    -3.23481119     2.98078269
      20
Molecule       9289 -1863.54561808   COC(C)CCC=O
C      0.11224413     1.37065747     0.16244494
O     -0.00355531    -0.02029646    -0.02980701
C      0.63785269    -0.52336453    -1.19575011
C      2.15429712    -0.62545437    -1.01304410
C      0.00798560    -1.88950137    -1.48193425
C     -1.50337484    -1.80530628    -1.74836341
C     -2.14797634    -3.16807668    -1.80072303
O     -2.81857468    -3.58743898    -2.70897058
H      1.14603230     1.68667784     0.36310632
H     -0.25661045     1.93317966    -0.70948735
H     -0.50048935     1.62662747     1.03046288
H      0.42159431     0.15271866    -2.04148150
H      2.62420376    -1.02278374    -1.91818897
H      2.60145937     0.35168388    -0.81041627
H      2.39168293    -1.29084128    -0.17686276
H      0.51749805    -2.34276690    -2.33953479
H      0.19643159    -2.53876078    -0.61702915
H     -1.95798956    -1.24981338    -0.91737858
H     -1.72397424    -1.27616505    -2.68034842
H     -1.95365056    -3.79624724    -0.89810383
      19
Molecule       9290 -1760.28830745   COC(C)CNC=O
C     -0.32191146     1.46839042     0.12536552
O     -0.08042400     0.07961312     0.16981065
C     -1.24159753    -0.73880356     0.04402621
C     -1.75946903    -0.80065678    -1.39278658
C     -0.82687028    -2.11972625     0.55226554
N     -0.30478041    -2.04975145     1.90239546
C     -0.78792735    -2.79240613     2.93049906
O     -1.66258601    -3.62988744     2.84423884
H      0.62740592     1.96651075     0.33779602
H     -0.67577083     1.80365210    -0.85953490
H     -1.06124423     1.77557060     0.88116592
H     -2.02906294    -0.34315389     0.70670753
H     -2.07055070     0.18407344    -1.75122055
H     -0.98173674    -1.17989655    -2.06306043
H     -2.62721080    -1.46478400    -1.45539829
H     -1.68118586    -2.79890388     0.57106474
H     -0.07184172    -2.53514537    -0.12843525
H      0.38799690    -1.34039569     2.08279195
H     -0.27909806    -2.54854546     3.88456489
      19
Molecule       9291 -1738.36124407   COC(C)COC=N
C      0.38377508     0.80964950    -0.23762312
O     -0.02774680    -0.47808811     0.16197253
C     -1.41643682    -0.74380615     0.02632668
C     -1.87697367    -0.81664628    -1.43126278
C     -1.66659126    -2.04994759     0.78057584
O     -1.11083555    -3.18066049     0.11892558
C      0.18339537    -3.47094534     0.37579691
N      0.75607876    -4.38873452    -0.27401391
H      1.43081260     0.91547152     0.05678350
H      0.31149575     0.95969017    -1.32330079
H     -0.20526352     1.59490612     0.26179904
H     -1.98827645     0.04263130     0.55167031
H     -2.94679277    -1.04406266    -1.47578225
H     -1.72010063     0.13389877    -1.94690045
H     -1.33511729    -1.60272038    -1.96169093
H     -1.26370575    -1.96196163     1.79729253
H     -2.74146510    -2.23940370     0.84602512
H      0.61955556    -2.85508410     1.17050475
H      1.71148410    -4.49885717     0.05952459
      18
Molecule       9292 -1688.96181614   COC(C)COC=O
C      0.34682216     0.86220918    -0.21960130
O     -0.03848963    -0.44065472     0.15954091
C     -1.41955809    -0.73528347     0.02096598
C     -1.87877875    -0.80651562    -1.43724484
C     -1.62699594    -2.05425492     0.76342474
O     -0.97236553    -3.13964416     0.10257079
C      0.30430116    -3.40445636     0.45771042
O      0.96181374    -4.23033729    -0.09949644
H      1.39455306     0.97940517     0.06688227
H      0.26107733     1.03011069    -1.30150617
H     -0.25090119     1.62679438     0.30058702
H     -2.01225409     0.02963882     0.55407773
H     -1.74239506     0.15170908    -1.94422468
H     -1.31807821    -1.57435365    -1.97490759
H     -2.94340891    -1.05654067    -1.48484845
H     -1.25588978    -1.95558706     1.79028684
H     -2.68829648    -2.31239847     0.79536139
H      0.64740944    -2.79430321     1.31182177
      18
Molecule       9293 -1680.23566947   OCC(O)CCC=O
O      0.37419281     0.49804621     0.89801771
C     -0.14191735     0.29308803    -0.40581685
C     -1.49469128    -0.43451291    -0.41334426
O     -2.00105765    -0.51625798    -1.74070640
C     -1.41839316    -1.80556026     0.26531589
C     -2.79096694    -2.48741176     0.37537234
C     -2.67884728    -3.92593563     0.81780106
O     -3.25085576    -4.41148278     1.75923858
H     -0.16605740     1.16717077     1.33042345
H     -0.24613224     1.23370221    -0.96487169
H      0.60320471    -0.31988190    -0.93026998
H     -2.22519778     0.18846675     0.12161005
H     -1.38059933    -1.03961377    -2.26145293
H     -0.73151909    -2.44146087    -0.31440990
H     -0.96382923    -1.68122428     1.25328725
H     -3.45174760    -1.95795857     1.06814991
H     -3.25875750    -2.47574538    -0.61916729
H     -1.99613363    -4.54352874     0.18507561
      17
Molecule       9294 -1577.97672640   OCC(O)CNC=O
O      0.05883258     1.35491176     0.19864859
C      0.10038556    -0.03001552    -0.06211106
C     -1.29676252    -0.64374073     0.01124924
O     -2.18060817     0.07209307    -0.86748977
C     -1.32259434    -2.13906327    -0.29355467
N     -2.68028415    -2.64486594    -0.23765670
C     -3.00368997    -3.83325547     0.33556471
O     -2.20921906    -4.61584843     0.81288463
H     -0.72414308     1.68655008    -0.25907203
H      0.53634909    -0.24296703    -1.05648676
H      0.75714527    -0.48818580     0.68512533
H     -1.71017313    -0.46619309     1.00982653
H     -1.86436761    -0.06159126    -1.77055150
H     -0.87791735    -2.32084782    -1.28503738
H     -0.73072521    -2.70275684     0.43236675
H     -3.41022751    -2.03845424    -0.57873443
H     -4.09668428    -4.01334105     0.31791991
      17
Molecule       9295 -1555.87145033   OCC(O)COC=N
O     -0.67466489     1.19118672     0.67670081
C     -0.57816675    -0.21100374     0.56315926
C     -1.48438148    -0.72987010    -0.55239410
O     -1.17148902    -0.07170777    -1.78126593
C     -1.41888649    -2.24739813    -0.73914511
O     -1.78349540    -2.93534069     0.45161768
C     -3.06077212    -3.36217815     0.55597874
N     -3.46716614    -3.87195036     1.63431907
H     -0.67450101     1.53111470    -0.22700674
H      0.46042877    -0.53273538     0.35327145
H     -0.86649296    -0.64791910     1.52298054
H     -2.51637648    -0.43456093    -0.33016552
H     -0.27114137    -0.31756416    -2.02864642
H     -2.05999745    -2.53942904    -1.58023670
H     -0.39270551    -2.55713726    -0.97198862
H     -3.64076915    -3.22576362    -0.36803844
H     -4.43806471    -4.16180892     1.53943416
      16
Molecule       9296 -1506.14822752   OCC(O)COC=O
O     -0.23395361     1.42445056    -0.11632724
C      0.00961425     0.03760304    -0.08097063
C     -1.27526761    -0.73332534     0.23037525
O     -2.29842399    -0.35958272    -0.69398556
C     -1.07072418    -2.24504769     0.25802101
O     -2.23645121    -2.90934598     0.74124277
C     -3.15242400    -3.31230253    -0.16422813
O     -4.19899641    -3.78991692     0.14818195
H     -1.08888617     1.53353531    -0.55258050
H      0.42688071    -0.32527535    -1.03999329
H      0.76430281    -0.14651894     0.69144731
H     -1.65563235    -0.41314056     1.20589613
H     -2.01003658    -0.61119849    -1.58062729
H     -0.80576009    -2.61585941    -0.74322553
H     -0.26039592    -2.51262706     0.94175453
H     -2.81234176    -3.17461365    -1.20872290
      17
Molecule       9297 -1643.04632079   COC=NC(C)C#C
C      0.35023152     0.94520316    -0.44644594
O     -0.13295140     0.23537253     0.68807226
C      0.62693927    -0.80349922     1.08533962
N      0.27525229    -1.48963786     2.08092705
C      1.08643013    -2.62598545     2.51295268
C      0.19395944    -3.88161999     2.55035583
C      2.31281067    -2.88160944     1.74280491
C      3.30865856    -3.08974084     1.10053497
H      0.40914872     0.29843600    -1.33022407
H     -0.36698411     1.74450227    -0.63646313
H      1.33617790     1.38579504    -0.25521622
H      1.52965155    -0.97337258     0.48515678
H      1.38713964    -2.40849300     3.54763501
H     -0.12127437    -4.15049923     1.53865028
H      0.73467811    -4.72633556     2.98513908
H     -0.69543224    -3.67121083     3.14872457
H      4.19538305    -3.28484957     0.54930801
      16
Molecule       9298 -1561.31509497   COC=NC(C)C#N
C      0.21463215     0.98430653     0.48783716
O     -0.52343905     0.25436649    -0.49067868
C     -1.22037971    -0.79285022    -0.02714804
N     -1.89958044    -1.49462029    -0.82648988
C     -2.65082512    -2.64137045    -0.34545924
C     -2.21346767    -3.90569988    -1.10762349
C     -2.57475397    -2.87187819     1.11466204
N     -2.48284713    -3.01629437     2.25828996
H      0.71493446     1.79084695    -0.04843642
H     -0.44748805     1.41256696     1.24891371
H      0.96673939     0.35190848     0.97311609
H     -1.14180386    -0.96028600     1.05530769
H     -3.70826287    -2.45634393    -0.57706398
H     -2.30493975    -3.71588058    -2.17891805
H     -1.17074439    -4.14262386    -0.88231555
H     -2.83769731    -4.76017225    -0.83417020
      18
Molecule       9299 -1704.93255964   CCN=CN(C)C=O
C      0.23409231     1.00691919    -0.79439948
C     -0.30463208     0.33886315     0.47405609
N     -1.46390510    -0.53400164     0.37024091
C     -2.01716998    -0.73781599    -0.74795457
N     -3.12615644    -1.56909372    -0.86616046
C     -3.66679357    -2.22217285     0.32037748
C     -3.70936201    -1.77312733    -2.09813679
O     -4.67177717    -2.47334075    -2.30661242
H      1.10074023     1.62453503    -0.54116204
H      0.55888011     0.27155318    -1.53845144
H     -0.51114353     1.65959486    -1.26184156
H      0.49506645    -0.25150536     0.94103730
H     -0.55574474     1.11178007     1.21274587
H     -1.70622829    -0.30756743    -1.70489833
H     -3.97007290    -1.47151409     1.05399906
H     -4.52098781    -2.81862427     0.00442097
H     -2.90278785    -2.85420702     0.77914431
H     -3.18806835    -1.21229983    -2.89633003
      17
Molecule       9300 -1618.02375320   COC=NC(C)C=O
C      0.30188884     1.01004380     0.57137785
O     -0.23706493     0.29177328    -0.53273232
C      0.58311901    -0.62054821    -1.08969559
N      0.17870247    -1.31766603    -2.05562015
C      1.04329141    -2.31110518    -2.66803903
C      2.39977057    -2.62294015    -2.03237233
C      0.19949041    -3.57808981    -2.84701215
O      0.64081647    -4.69712253    -2.83715015
H      0.53106181     0.34293803     1.41114402
H      1.20700006     1.56167252     0.28956247
H     -0.46643153     1.71984958     0.87936903
H      1.57795610    -0.66964034    -0.62927516
H      1.21494341    -1.97134889    -3.70566570
H      3.07274595    -1.76188037    -2.07344778
H      2.28595158    -2.93178082    -0.98825842
H      2.86147825    -3.45329393    -2.56992184
H     -0.87922037    -3.36554904    -3.00423511
      21
Molecule       9301 -1928.32404808   CCC(C)N=COC
C      0.11158366     1.57607347     0.02093186
C      0.01577549     0.04954452     0.00561059
C     -1.42623696    -0.48272392     0.06972880
C     -1.45886967    -2.01076594    -0.05549853
N     -2.03054428    -0.10204094     1.33912275
C     -3.09595089     0.56452669     1.30944961
O     -3.71391779     0.93055653     2.45129004
C     -4.89362005     1.70686268     2.28791847
H      1.15309402     1.90655928    -0.04024175
H     -0.42586988     2.01614873    -0.82764451
H     -0.31833759     1.98602893     0.93932555
H      0.48465967    -0.34289468    -0.90534119
H      0.57121823    -0.36696608     0.85447597
H     -1.98797445    -0.05130282    -0.78107386
H     -2.48811192    -2.38115194    -0.03326734
H     -0.99626688    -2.33285706    -0.99413285
H     -0.91784241    -2.47142375     0.77678870
H     -3.60629822     0.89459629     0.38992871
H     -4.67975836     2.66760267     1.80350211
H     -5.65231698     1.17036672     1.70471599
H     -5.28118043     1.89223322     3.29037451
      19
Molecule       9302 -1741.74603015   COC=NC(C)CO
C     -0.05596789     1.29066308     0.01192292
O      0.05860758    -0.12574563    -0.07167682
C      0.58659069    -0.73289806     1.00683061
N      0.74516256    -1.98045444     1.03049444
C      1.33120676    -2.58487567     2.22231435
C      0.27409812    -3.42672253     2.94565436
C      2.51117939    -3.44914443     1.73991097
O      2.09961872    -4.39937198     0.78046806
H      0.92678385     1.76749700     0.10891726
H     -0.52002733     1.61585727    -0.91964830
H     -0.69047686     1.59306101     0.85366439
H      0.85058670    -0.05387693     1.83280162
H      1.72486372    -1.81963113     2.91459683
H     -0.06821636    -4.23499121     2.29563697
H      0.69550323    -3.86807800     3.85463519
H     -0.58708258    -2.81343840     3.22564248
H      3.29481939    -2.78552797     1.33831953
H      2.94098266    -4.00271516     2.58225038
H      1.54760313    -3.90640254     0.15806567
      17
Molecule       9303 -1632.11887089   CCCN=C(N)C#N
C     -0.24547015     1.39476341     0.28201107
C     -0.27237991    -0.11470923     0.03157938
C      0.74426760    -0.55199184    -1.03779949
N      0.77867034    -1.99782582    -1.18631212
C      0.01968402    -2.55308426    -2.04508409
N     -0.85103913    -1.97478729    -2.95307152
C      0.08470076    -4.00147671    -2.15955147
N      0.10329621    -5.15165996    -2.27123646
H      0.74291466     1.72073178     0.62319337
H     -0.48215233     1.95714196    -0.62828760
H     -0.97270480     1.68043853     1.04764141
H     -0.05261034    -0.65908239     0.95613839
H     -1.28017483    -0.42676257    -0.27258045
H      0.53844633    -0.02772102    -1.98603439
H      1.74394429    -0.23417353    -0.72126113
H     -1.19220796    -1.05044528    -2.74678965
H     -1.51872155    -2.58107171    -3.40178832
      15
Molecule       9304 -1446.84544515   NC(=NCCO)C#N
N     -0.18524082     1.26739727    -0.25869686
C      0.05129873     0.04579886     0.33024018
N      1.17046179    -0.46322525     0.66560931
C      2.38756729     0.28062621     0.37667365
C      3.57086806    -0.50019847     0.95073940
O      3.60709175    -1.81308661     0.43876398
C     -1.15599182    -0.70434857     0.63015396
N     -2.13351579    -1.28087351     0.84750307
H      0.58518051     1.72145935    -0.72217471
H     -1.09513204     1.43699552    -0.65595556
H      2.52255432     0.38322577    -0.71292856
H      2.35431455     1.29524133     0.80614094
H      4.51285405    -0.01623634     0.67294112
H      3.49867113    -0.49440054     2.05009531
H      2.72386574    -2.17368086     0.59207343
      18
Molecule       9305 -1697.77079407   CCCN=C(N)C=O
C      0.34146822     1.45902492     0.07858530
C      0.11216805    -0.05206726     0.00267235
C     -1.38118865    -0.42537890     0.00753934
N     -1.57575337    -1.85357870    -0.16801851
C     -1.67508597    -2.60294160     0.86576582
N     -1.67893034    -2.28802239     2.19878221
C     -1.85699005    -4.06680823     0.59302064
O     -1.91798122    -4.89900682     1.46654596
H      1.40912788     1.69788890     0.06459037
H     -0.12564577     1.97251707    -0.76881080
H     -0.08216591     1.88390744     0.99562451
H      0.56414401    -0.46011641    -0.90804261
H      0.61389405    -0.55088835     0.84188352
H     -1.85717824    -0.03829491     0.92458237
H     -1.86895289     0.08206104    -0.83337412
H     -1.26536214    -1.43053029     2.51934541
H     -1.62936228    -3.08175885     2.82080632
H     -1.92093547    -4.30277059    -0.48518718
      16
Molecule       9306 -1512.61847765   NC(C=O)=NCCO
N      0.26898578     1.10403833     0.00917691
C     -0.09540436    -0.17622309    -0.28059543
C      1.05541908    -1.13250252    -0.38812228
O      2.19841406    -0.81228872    -0.16912785
N     -1.26161345    -0.66172691    -0.49208356
C     -2.41376308     0.21886784    -0.39682666
C     -3.65524593    -0.56316916    -0.82903923
O     -3.79244065    -1.74714102    -0.07417361
H      1.23469877     1.23832745     0.26974434
H     -0.40717982     1.76541207     0.34837433
H      0.74881125    -2.15431514    -0.67870118
H     -2.54783677     0.55702010     0.64425341
H     -2.29117324     1.11919390    -1.02174426
H     -4.55828908     0.03460144    -0.66714044
H     -3.58173409    -0.77801435    -1.90766987
H     -2.92199542    -2.16617702    -0.10611402
      21
Molecule       9307 -1934.36633675   CCCN=C(C)OC
C     -0.07907827     1.75632757     1.37836878
C     -0.04659530     0.28581924     0.95716001
C      0.96669912    -0.53960090     1.75998206
N      0.89661136    -1.93808116     1.38581831
C      1.94019880    -2.58667974     1.08159749
C      3.38076553    -2.12715558     1.04714508
O      1.86024706    -3.89258175     0.72932636
C      0.55538635    -4.46649965     0.72587614
H      0.89754691     2.23433456     1.24052744
H     -0.80946021     2.32157175     0.79155072
H     -0.35001548     1.86113330     2.43514465
H     -1.03620524    -0.16870646     1.07926214
H      0.19867584     0.20446881    -0.10911195
H      1.96843748    -0.09688580     1.64160809
H      0.71600131    -0.45731261     2.82792536
H      3.71910045    -1.83990447     2.04714873
H      4.01753115    -2.93098230     0.67804976
H      3.49775117    -1.25536638     0.39746270
H     -0.10102476    -3.94188070     0.02563328
H      0.69072740    -5.50523676     0.41993915
H      0.10257202    -4.41445606     1.72023264
      19
Molecule       9308 -1748.31668180   COC(C)=NCCO
C     -0.09686723     1.42648876     0.24877638
O     -0.06913892     0.03248041    -0.05168102
C     -1.22917724    -0.64183887     0.09661588
C     -1.05406713    -2.09908566    -0.24692174
N     -2.28499734    -0.05347094     0.47854364
C     -3.52442595    -0.80037488     0.63487433
C     -4.49832394     0.06529960     1.43710340
O     -4.66309495     1.33057396     0.83370137
H      0.92430192     1.78043738     0.10101495
H     -0.78316257     1.95584314    -0.41888473
H     -0.41728219     1.59683367     1.28050387
H     -0.03558689    -2.29255612    -0.58295529
H     -1.26592525    -2.72546326     0.62553869
H     -1.75615229    -2.39138523    -1.03381744
H     -3.96580255    -1.00537780    -0.35171876
H     -3.38206353    -1.76773469     1.14000979
H     -5.48398245    -0.41071524     1.47939829
H     -4.12516267     0.15856006     2.47089296
H     -3.76378816     1.61379438     0.61895866
      18
Molecule       9309 -1776.48934692   CCCCC(=O)C#C
C      0.08711405     1.53887833     0.00916232
C      0.00244827     0.01025435     0.00204171
C     -1.44015822    -0.50572785     0.01291971
C     -1.52323565    -2.03135512     0.00578889
C     -2.94430950    -2.56620167     0.01646919
O     -3.92680779    -1.85687793     0.02987602
C     -3.05958051    -4.01826205     0.00960250
C     -3.13441472    -5.21971681     0.00377756
H      1.12663614     1.88090843     0.00117595
H     -0.41186200     1.96643199    -0.86741395
H     -0.39527973     1.95728313     0.89932995
H      0.52369914    -0.38176992    -0.88167767
H      0.54016488    -0.39085110     0.87170914
H     -1.96879287    -0.12154163     0.89302757
H     -1.98518720    -0.11248009    -0.85307825
H     -1.01632288    -2.45728864    -0.87198055
H     -0.99994383    -2.46627384     0.86943950
H     -3.22038554    -6.27926157    -0.00107169
      17
Molecule       9310 -1689.76816581   CCCCC(=O)C#N
C      0.08433112     1.54372692     0.00914612
C      0.00406173     0.01502523     0.00205572
C     -1.43832941    -0.50227691     0.01304701
C     -1.51381724    -2.02864899     0.00594425
C     -2.92477153    -2.56546612     0.01658976
O     -3.92867917    -1.89982300     0.02984563
C     -3.01988375    -4.04584753     0.00953892
N     -3.07874752    -5.20067068     0.00405877
H      1.12333591     1.88624883     0.00107924
H     -0.41489071     1.97013540    -0.86767334
H     -0.39817863     1.96106049     0.89958200
H      0.52486034    -0.37635178    -0.88192096
H      0.54145399    -0.38535995     0.87195466
H     -1.96715682    -0.12090935     0.89413735
H     -1.98368491    -0.11195201    -0.85393623
H     -1.00727445    -2.45705436    -0.87153724
H     -0.99084429    -2.46592605     0.86930828
      17
Molecule       9311 -1635.58460569   CCCNC(=N)C#N
C      0.04989631     1.51814416     0.00856862
C     -0.02972708    -0.00919145     0.06061650
C     -1.46465583    -0.51682704    -0.07025217
N     -1.50339815    -1.97059456    -0.02637769
C     -2.68232647    -2.64926149     0.03515738
N     -3.81517168    -2.06196653     0.15635307
C     -2.53372829    -4.09742241    -0.02622024
N     -2.45740972    -5.25001174    -0.08057963
H      1.08410914     1.86045826     0.10320054
H     -0.34509869     1.90413195    -0.93706659
H     -0.52819795     1.97192758     0.82032177
H      0.58072275    -0.43617614    -0.74704581
H      0.39576309    -0.37647463     1.00232738
H     -2.08877368    -0.13755663     0.74559021
H     -1.92092149    -0.15033364    -1.00141306
H     -0.68081932    -2.47944414    -0.30538326
H     -4.57126745    -2.73739905     0.23012923
      17
Molecule       9312 -1669.63640702   CCCNC(=O)C#C
C      0.00980531     1.46450466    -0.14343642
C     -0.14914859    -0.05757780    -0.12359247
C     -1.48961470    -0.49115558     0.48413452
N     -1.66506498    -1.93409010     0.52493476
C     -2.35808536    -2.61334123    -0.43329643
O     -2.93019663    -2.08487542    -1.36996343
C     -2.36406635    -4.05841660    -0.22760149
C     -2.38490493    -5.25258142    -0.08905705
H      0.96903230     1.75550208    -0.58100844
H     -0.78278686     1.93686010    -0.73362134
H     -0.03525780     1.88392290     0.86800717
H     -0.08429763    -0.45866170    -1.14119130
H      0.67130555    -0.51245976     0.44639639
H     -1.58829744    -0.09932864     1.50357640
H     -2.31638747    -0.09279556    -0.10915630
H     -1.18265365    -2.47182161     1.22712346
H     -2.41273454    -6.30928453     0.02068417
      16
Molecule       9313 -1602.62969091   CCCOC(=O)C#C
C     -0.06063275     1.45662410    -0.06453736
C      0.02674257    -0.06891187     0.03462965
C      0.76882360    -0.51016927     1.28461168
O      0.80054373    -1.95370994     1.29050376
C      1.42143177    -2.51390076     2.34059481
O      1.93576248    -1.90540590     3.24582118
C      1.39356060    -3.95889065     2.24526105
C      1.40090885    -5.16000058     2.21951180
H      0.93464558     1.91258751    -0.10057500
H     -0.59683222     1.75705703    -0.96875361
H     -0.59026710     1.88342385     0.79401081
H     -0.97779963    -0.50662178     0.04544774
H      0.53795460    -0.47762313    -0.84425391
H      1.79718232    -0.13344202     1.30538299
H      0.27519304    -0.16309813     2.19873998
H      1.40785323    -6.22259089     2.19594563
      15
Molecule       9314 -1515.21448432   CCCOC(=O)C#N
C      0.07469653     1.45461790     0.00866824
C     -0.04175992    -0.07258780     0.00195622
C     -1.49200229    -0.52078395     0.01353653
O     -1.50421366    -1.97292497     0.00610301
C     -2.70651076    -2.53949892     0.01466699
O     -3.77083551    -1.98384196     0.02769189
C     -2.57166759    -4.00345995     0.00579141
N     -2.52591173    -5.15725369    -0.00016292
H      1.12385301     1.76104209     0.00030479
H     -0.40854933     1.89680595    -0.86901850
H     -0.39179436     1.88775279     0.89983311
H      0.45092539    -0.48749074    -0.88426203
H      0.46776681    -0.49649659     0.87428054
H     -2.02584255    -0.17565084     0.90476891
H     -2.04280695    -0.16643607    -0.86364469
      16
Molecule       9315 -1562.44523953   CCNCC(=O)C#N
C      0.04536419     1.52455350     0.06441697
C     -0.09665046     0.01245977    -0.07276973
N      0.84583574    -0.50915424    -1.05615919
C      0.76362173    -1.92875360    -1.26347694
C      1.41729728    -2.33732169    -2.56156493
O      1.76308689    -1.57116016    -3.42501834
C      1.57616075    -3.79576773    -2.73837629
N      1.69533502    -4.93891328    -2.86462699
H      1.06612217     1.79186083     0.35099351
H     -0.18380869     2.02835994    -0.88156623
H     -0.64379589     1.90984912     0.82110264
H      0.11978269    -0.46834826     0.89024025
H     -1.14461983    -0.24531739    -0.31750213
H      0.75961495    -0.02862910    -1.94584817
H      1.24199950    -2.48407997    -0.44253198
H     -0.27155040    -2.33479471    -1.31669228
      16
Molecule       9316 -1581.76813861   CCOCC(=O)C#C
C     -0.01417392     1.47317040     0.01005540
C     -0.02723277    -0.04509407     0.00232859
O     -1.37615855    -0.47932776     0.01242870
C     -1.50786336    -1.86302971     0.00648021
C     -2.97969077    -2.25359303     0.01831718
O     -3.88952069    -1.46129556     0.03101184
C     -3.19850923    -3.69380183     0.01276157
C     -3.36862077    -4.88531504     0.00781042
H      1.01518230     1.84362768     0.00265778
H     -0.53282370     1.86461179    -0.86923974
H     -0.51678832     1.85543143     0.90260234
H      0.48850266    -0.43540009    -0.89118358
H      0.50472035    -0.44456057     0.88218087
H     -1.04280719    -2.32862789    -0.88286787
H     -1.02619341    -2.33778821     0.88203464
H     -3.53558146    -5.93525453     0.00312972
      15
Molecule       9317 -1494.50039675   CCOCC(=O)C#N
C     -0.02823005     1.48231869     0.01043719
C     -0.02090574    -0.03513921     0.00195887
O     -1.36890678    -0.48682611     0.01278335
C     -1.48532029    -1.86745087     0.00628538
C     -2.94811874    -2.26367823     0.01828563
O     -3.88328251    -1.51240380     0.03142719
C     -3.14754822    -3.73337676     0.01208749
N     -3.29147240    -4.88056055     0.00704363
H      0.99680097     1.86399832     0.00237528
H     -0.55133007     1.86796384    -0.86863901
H     -0.53373435     1.85815319     0.90393843
H      0.49499281    -0.42032480    -0.89260425
H      0.51254346    -0.43015384     0.88182090
H     -1.02131358    -2.33628805    -0.88308116
H     -1.00419668    -2.34603847     0.88124711
      16
Molecule       9318 -1582.16974467   COCCC(=O)C#C
C      0.07859731     1.34325627     0.00804416
O      0.00966982    -0.06292998     0.00156504
C     -1.31644015    -0.54302201     0.01126510
C     -1.25298362    -2.06349717     0.00300041
C     -2.62158717    -2.71203643     0.01233683
O     -3.65702045    -2.08044417     0.02571047
C     -2.62041352    -4.16707558     0.00426861
C     -2.60002447    -5.37052195    -0.00242373
H      1.13590106     1.61873508    -0.00021974
H     -0.41038718     1.78062063    -0.87678126
H     -0.39410384     1.77161143     0.90602755
H     -1.85905624    -0.18858179     0.90159203
H     -1.87520507    -0.17964063    -0.86537400
H     -0.70128909    -2.41956024    -0.87644414
H     -0.68537891    -2.42830837     0.86864602
H     -2.60070156    -6.43365830    -0.00735532
      15
Molecule       9319 -1494.94718349   COCCC(=O)C#N
C      0.08323779     1.34734155     0.00783169
O      0.00506216    -0.06057962     0.00162445
C     -1.32059923    -0.53340444     0.01182069
C     -1.25296411    -2.05504553     0.00333681
C     -2.61120990    -2.70437225     0.01299291
O     -3.66448390    -2.11797919     0.02590816
C     -2.58944529    -4.18587858     0.00452852
N     -2.56277254    -5.34176396    -0.00209345
H      1.14249427     1.61343636    -0.00091517
H     -0.40290002     1.78565574    -0.87740857
H     -0.38595251     1.77686197     0.90642717
H     -1.86328320    -0.18115930     0.90321720
H     -1.88014185    -0.17204053    -0.86539205
H     -0.70106276    -2.41296378    -0.87613731
H     -0.68444403    -2.42193790     0.86841582
      16
Molecule       9321 -1586.71667828   OCCCC(=O)C#C
O      0.01387896     1.41437005     0.00957809
C      0.03948763    -0.00337888     0.00172752
C     -1.40260786    -0.49262960     0.01269322
C     -1.49558665    -2.01643874     0.00546537
C     -2.92361463    -2.53464343     0.01629514
O     -3.89706130    -1.81416615     0.02973210
C     -3.05318242    -3.98506864     0.00963519
C     -3.14123334    -5.18556886     0.00400936
H      0.92107977     1.73282603     0.00235425
H      0.55851454    -0.38903435    -0.89201028
H      0.57522033    -0.39854571     0.88134540
H     -1.91108677    -0.09131070     0.89477656
H     -1.92754989    -0.08199271    -0.85534833
H     -0.99554730    -2.44911787    -0.87293211
H     -0.97902609    -2.45836189     0.86959346
H     -3.23862291    -6.24415153    -0.00036080
      15
Molecule       9322 -1499.83485475   OCCCC(=O)C#N
O      0.00640573     1.41884993     0.00954291
C      0.04196831     0.00288277     0.00168211
C     -1.39993444    -0.48951790     0.01286382
C     -1.48629894    -2.01379427     0.00565164
C     -2.90460220    -2.53289797     0.01649521
O     -3.89947074    -1.85489996     0.02935636
C     -3.01541486    -4.01150189     0.00930164
N     -3.08558958    -5.16564398     0.00344717
H      0.91061209     1.74613693     0.00240015
H      0.56121149    -0.38144395    -0.89228348
H      0.57817991    -0.39085962     0.88142241
H     -1.90816250    -0.09023157     0.89595777
H     -1.92490898    -0.08098897    -0.85609398
H     -0.98696617    -2.44925319    -0.87251175
H     -0.97031868    -2.45842607     0.86947857
      15
Molecule       9323 -1448.06406854   OCCNC(=N)C#N
O     -0.00041619     1.37334144    -0.30153204
C     -0.02601439    -0.01310605     0.01922485
C     -1.48664934    -0.41312084     0.14883370
N     -2.18199883    -0.08008399    -1.08062571
C     -3.40677483    -0.59882902    -1.37014599
N     -3.96511991    -1.51020055    -0.66238497
C     -4.00934767    -0.04486116    -2.57580936
N     -4.52698174     0.37317421    -3.52153408
H      0.90018213     1.62175948    -0.52795659
H      0.45186052    -0.61024414    -0.77087581
H      0.49109725    -0.21849438     0.96748333
H     -1.57783209    -1.48744505     0.32582907
H     -1.94028244     0.09964700     1.00878587
H     -1.90226793     0.78421905    -1.51854389
H     -4.84806219    -1.80236990    -1.07261482
      15
Molecule       9324 -1481.85545344   OCCNC(=O)C#C
O      0.13377043     1.23250713    -0.42995547
C     -0.13867965    -0.09573551     0.00267456
C     -1.63177038    -0.17083733     0.28594471
N     -2.39608294     0.16839481    -0.89821118
C     -3.39578825    -0.61725201    -1.38459246
O     -3.77282520    -1.65320344    -0.86463355
C     -3.99244846    -0.09837346    -2.61124083
C     -4.50688795     0.30128365    -3.62171922
H      1.04238609     1.27441940    -0.74083829
H      0.12750781    -0.82917431    -0.77231147
H      0.41902289    -0.34381531     0.91822754
H     -1.92273092    -1.17899573     0.58697262
H     -1.87572541     0.51730499     1.10581486
H     -2.12107155     0.99384957    -1.40703061
H     -4.97075413     0.64363121    -4.51440798
      14
Molecule       9325 -1414.13588657   OCCOC(=O)C#C
O     -0.02950677     1.43617219    -0.10693403
C     -0.01372895     0.02486402    -0.05353297
C     -1.40998206    -0.56184123     0.04663314
O     -2.09737684    -0.16692183    -1.16272229
C     -3.37246063    -0.58342695    -1.27501260
O     -3.94734014    -1.26000880    -0.46098663
C     -3.96021654    -0.11121581    -2.50970331
C     -4.49688767     0.25548043    -3.52000936
H     -0.56835607     1.68051979    -0.86747205
H      0.50205292    -0.41073389    -0.92346274
H      0.55059996    -0.25378375     0.84232450
H     -1.39384137    -1.65387942     0.11787690
H     -1.95074928    -0.16074907     0.90857851
H     -4.97350922     0.57867000    -4.41353027
      13
Molecule       9326 -1326.08689542   OCCOC(=O)C#N
O     -0.01725954     1.43754428    -0.04941289
C     -0.00624727     0.02711461    -0.07324960
C     -1.39960849    -0.56420677     0.03789105
O     -2.11859189    -0.13590432    -1.15105900
C     -3.37816923    -0.55738307    -1.25481162
O     -3.96995658    -1.25870779    -0.48239541
C     -3.97932821    -0.03696100    -2.48977797
N     -4.49655533     0.34841396    -3.44752730
H     -0.50243990     1.73636863    -0.82605050
H      0.48578662    -0.36662405    -0.97554369
H      0.57677552    -0.30100813     0.79334927
H     -1.38554619    -1.65752621     0.07129643
H     -1.92728839    -0.18482566     0.91685363
      18
Molecule       9327 -1745.62466617   CCCCC(=O)C=O
C      0.09225593     1.55078948     0.00895988
C      0.01134991     0.02200716     0.00186593
C     -1.43024623    -0.49618116     0.01298200
C     -1.51917393    -2.02057848     0.00599764
C     -2.93484988    -2.55537912     0.01687816
O     -3.92655253    -1.87143227     0.03026733
C     -3.06012794    -4.10155161     0.00969065
O     -4.11864505    -4.66434795     0.01656200
H      1.13087408     1.89501915     0.00081573
H     -0.40788708     1.97680822    -0.86760206
H     -0.39102047     1.96771550     0.89924748
H      0.53276658    -0.36927754    -0.88208017
H      0.54952997    -0.37830568     0.87160869
H     -1.96012899    -0.11294920     0.89295614
H     -1.97680762    -0.10396788    -0.85272182
H     -1.00704287    -2.44750492    -0.87094052
H     -0.99038831    -2.45640924     0.86856165
H     -2.09455340    -4.65749287    -0.00236856
      18
Molecule       9328 -1695.09634871   CCCNC(=N)C=O
C      0.05759007     1.51545329     0.02142637
C     -0.03206157    -0.01098462     0.08492745
C     -1.46256063    -0.51597394    -0.09323157
N     -1.51787375    -1.96724709    -0.04065714
C     -2.70523869    -2.63603748     0.05295878
N     -3.82930660    -2.05101258     0.22910607
C     -2.56540029    -4.14120397    -0.02938124
O     -3.50347861    -4.88815205     0.05545548
H      1.08963055     1.85484894     0.14702912
H     -0.30446603     1.89467168    -0.94011984
H     -0.54520803     1.97964457     0.80909910
H      0.60756614    -0.44718570    -0.69563504
H      0.35780393    -0.37240415     1.04407533
H     -2.11463193    -0.13468240     0.69912598
H     -1.88589606    -0.14525604    -1.03960414
H     -0.72925959    -2.47061434    -0.41634444
H     -4.55008544    -2.76961303     0.32027718
H     -1.52949413    -4.52648036    -0.17486079
      17
Molecule       9329 -1640.68500265   CCCNC(=O)C=O
C      0.10148152     1.46920526     0.12778034
C      0.20883194    -0.04886770    -0.03534827
C      0.32932483    -0.46308978    -1.50707236
N      0.42095258    -1.90355138    -1.68852037
C      1.57826559    -2.53357844    -2.03164979
O      2.63540308    -1.98573190    -2.26211527
C      1.40764008    -4.06114920    -2.11228907
O      2.30365694    -4.79852910    -2.40521077
H      0.98378067     1.97361027    -0.28013555
H     -0.77769363     1.86506595    -0.39262552
H      0.01658503     1.74654731     1.18219093
H      1.08202421    -0.42789707     0.50765542
H     -0.67068991    -0.53418055     0.40811051
H     -0.52864905    -0.08479832    -2.07687895
H      1.23663487    -0.04373706    -1.94891959
H     -0.39126120    -2.46446603    -1.48278661
H      0.38487300    -4.44456391    -1.87684161
      16
Molecule       9330 -1575.72773246   CCCOC(=O)C=O
C      0.07687619     1.37540746    -0.20286918
C      0.24373815    -0.13854402    -0.04398595
C      0.68860744    -0.51044844     1.35946752
O      0.81933397    -1.94978132     1.41632073
C      1.20478838    -2.45253294     2.58413929
O      1.45236931    -1.82897567     3.58726818
C      1.31820164    -3.98168884     2.55840010
O      1.08997495    -4.66846065     1.60347375
H      1.01683206     1.90384986    -0.01051565
H     -0.24334734     1.62573189    -1.21773267
H     -0.67409672     1.77001312     0.49001872
H     -0.69979515    -0.65035401    -0.26361793
H      0.98050630    -0.51735085    -0.76100903
H      1.65344712    -0.06135710     1.61865705
H     -0.03530827    -0.19498196     2.11855016
H      1.64081088    -4.37567874     3.54314219
      16
Molecule       9331 -1555.36756023   CCOCC(=O)C=O
C     -0.05225764     1.38229028    -0.05248058
C     -0.19765258    -0.09710515     0.25620903
O      0.83385581    -0.46862014     1.15580729
C      0.79414758    -1.81369263     1.50895174
C      1.92181679    -2.13264640     2.46771998
O      2.73915120    -1.34483055     2.87211638
C      1.99981048    -3.58939814     2.94308323
O      1.22878656    -4.44471204     2.59404813
H      0.92155020     1.58477390    -0.50653559
H     -0.83469675     1.70323337    -0.74634747
H     -0.13329714     1.97429871     0.86317402
H     -1.18270123    -0.30787453     0.70485027
H     -0.12751341    -0.69761642    -0.66601938
H     -0.15666341    -2.09997145     1.99514564
H      0.88825296    -2.48733122     0.63731091
H      2.84343493    -3.76794868     3.64277084
      16
Molecule       9332 -1555.80556184   COCCC(=O)C=O
C      0.10614016     1.26367436    -0.21205427
O      0.28583070    -0.12892421    -0.10424468
C      0.64168350    -0.53413099     1.19730191
C      0.80439642    -2.04608282     1.18052555
C      1.18756912    -2.61389361     2.52103150
O      1.35690305    -1.96448160     3.52847521
C      1.37655123    -4.13595483     2.60944444
O      1.23538004    -4.88004328     1.67592736
H      1.02672653     1.81472408     0.03699352
H     -0.16522853     1.47848849    -1.24825782
H     -0.69768204     1.62411333     0.44909037
H      1.57920274    -0.05281234     1.51900794
H     -0.12970873    -0.24125381     1.92756118
H     -0.11952547    -2.53428704     0.84505910
H      1.55916007    -2.34916367     0.44364701
H      1.65768970    -4.47247523     3.62988782
      16
Molecule       9333 -1555.77355885   OCCCC(=O)C=O
O      0.01671903     1.42491011     0.00918947
C      0.04698053     0.00834964     0.00159111
C     -1.39424660    -0.48365714     0.01268812
C     -1.49219421    -2.00609207     0.00578613
C     -2.91480923    -2.52495357     0.01669406
O     -3.89802451    -1.83009573     0.02991138
C     -3.05443996    -4.06971796     0.00965320
O     -4.11815500    -4.62214193     0.01656398
H      0.92223385     1.74832294     0.00211985
H      0.56644460    -0.37704239    -0.89213478
H      0.58321851    -0.38619503     0.88130880
H     -1.90412993    -0.08315561     0.89454662
H     -1.92066920    -0.07414733    -0.85520761
H     -0.98676569    -2.43983564    -0.87168187
H     -0.97023323    -2.44875931     0.86901052
H     -2.09409492    -4.63468401    -0.00232891
      16
Molecule       9334 -1507.72453130   OCCNC(=N)C=O
O     -0.00020258     1.36897518    -0.31774592
C     -0.01919128    -0.01886318     0.00369437
C     -1.47678454    -0.42702670     0.13467902
N     -2.18161529    -0.10951522    -1.09155191
C     -3.42065112    -0.61744230    -1.35684008
N     -3.97984498    -1.52122697    -0.64448511
C     -4.05860932    -0.04023687    -2.60284964
O     -5.13659518    -0.39075548    -3.00394128
H      0.90359588     1.62441788    -0.52241426
H      0.46135628    -0.61232545    -0.78784898
H      0.50236174    -0.22003395     0.95047107
H     -1.56136592    -1.50134869     0.31781544
H     -1.93102546     0.08391670     0.99633793
H     -1.91780372     0.76816586    -1.51417737
H     -4.86947221    -1.76594502    -1.08354115
H     -3.46626665     0.73883008    -3.13505403
      15
Molecule       9335 -1458.68529381   OCCNC(=O)C=O
O     -0.12358569     1.49282749    -0.49587219
C     -0.11194138     0.10524280    -0.18694954
C     -1.50798861    -0.40650613     0.16233280
N     -2.43797529    -0.07555506    -0.89649881
C     -3.40460434    -0.90744287    -1.33285778
O     -3.65767324    -2.02082395    -0.90425041
C     -4.22418421    -0.32226497    -2.48713621
O     -4.03919170     0.77281466    -2.95161997
H     -0.27385405     1.98158091     0.32026796
H      0.25152603    -0.39514636    -1.08979973
H      0.58335482    -0.12625280     0.63218595
H     -1.51257986    -1.49257484     0.29092689
H     -1.83681782     0.03587984     1.11533399
H     -2.33815609     0.81714684    -1.36145515
H     -5.00885769    -1.01724295    -2.84647015
      14
Molecule       9336 -1387.27283371   OCCOC(=O)C=O
O      0.18668156     1.14827183    -0.54482364
C     -0.04839875    -0.19536814    -0.18280409
C     -1.50760175    -0.45217729     0.14766766
O     -2.24865463    -0.16423390    -1.06210080
C     -3.56641964    -0.34712683    -1.00924030
O     -4.19352472    -0.75197538    -0.06325362
C     -4.25752451     0.02305027    -2.32711337
O     -3.69314202     0.46449078    -3.28764680
H     -0.35450214     1.32974876    -1.32142784
H      0.27382750    -0.89420794    -0.97013321
H      0.55453659    -0.39667835     0.70866106
H     -1.68978487    -1.48901648     0.44688413
H     -1.86176012     0.21298449     0.94052149
H     -5.34878116    -0.16247688    -2.27794379
      20
Molecule       9337 -1873.71440903   CCC(=O)CCCO
C     -0.08242328     1.52631716    -0.11278496
C      0.02932256     0.01241999     0.04943132
C      0.78349173    -0.41275029     1.30475627
O      1.23528242     0.39531587     2.08350211
C      0.93515188    -1.91519151     1.52111218
C      1.68982663    -2.27930409     2.79775701
C      1.82658811    -3.78432674     2.98278810
O      2.53716996    -4.01168377     4.18939374
H      0.90735626     1.98676023    -0.16529699
H     -0.63155491     1.77854339    -1.02426469
H     -0.60102518     1.97214427     0.73964776
H     -0.96357276    -0.45762609     0.07885835
H      0.53107100    -0.44355971    -0.81537115
H     -0.07073343    -2.35963423     1.51476384
H      1.43306993    -2.33329320     0.63405513
H      2.68642727    -1.82742674     2.78332765
H      1.17753566    -1.85613687     3.66737864
H      0.82679575    -4.24983750     3.01493407
H      2.35685682    -4.22081272     2.11929446
H      2.62709572    -4.96101918     4.31239324
      20
Molecule       9338 -1869.50570302   CCC(=O)CCOC
C      0.14198851     1.50436030     0.00759529
C     -0.05024521    -0.01005496     0.00208476
C     -1.51204499    -0.43932202     0.01390760
O     -2.41689300     0.36621409     0.02709957
C     -1.77497534    -1.93717225     0.00837755
C     -3.25531216    -2.28689165     0.02057119
O     -3.36579881    -3.69436092     0.01416082
C     -4.70226293    -4.13439680     0.02450347
H      1.20539764     1.75903735    -0.00082370
H     -0.33096256     1.96061915    -0.86565717
H     -0.31506224     1.95215813     0.89359102
H      0.42664373    -0.46857279    -0.87530908
H      0.44298337    -0.47690439     0.86596828
H     -1.29192764    -2.38244931    -0.87112580
H     -1.27540714    -2.39169441     0.87382275
H     -3.74150945    -1.85783125     0.91051432
H     -3.75826631    -1.84848159    -0.85539938
H     -5.23963020    -3.79052128     0.92270383
H     -5.25653561    -3.78106501    -0.85964380
H     -4.68807322    -5.22713065     0.01857128
      19
Molecule       9339 -1768.80674849   CCC(=O)NCCO
C      0.06539921     1.46945951     0.20216782
C     -0.07927568    -0.04926613     0.09673464
C     -1.54392740    -0.48503866     0.05454095
O     -2.41711312     0.20584611    -0.44398144
N     -1.79038734    -1.71185408     0.59726010
C     -3.09198044    -2.34811941     0.55841794
C     -3.00465870    -3.73629833    -0.05798113
O     -2.09220147    -4.48774877     0.73666521
H      1.11206596     1.76968064     0.10053398
H     -0.52223119     1.95388102    -0.58014031
H     -0.30193156     1.83439303     1.16616703
H      0.38525648    -0.40319234    -0.83346446
H      0.44575144    -0.55513877     0.91533122
H     -1.02984317    -2.26470055     0.95820568
H     -3.50571465    -2.43509918     1.57180609
H     -3.75038060    -1.70239308    -0.02617215
H     -4.00369668    -4.19785331    -0.06657312
H     -2.65333196    -3.65764424    -1.09742175
H     -1.93382893    -5.33209123     0.30542278
      18
Molecule       9340 -1703.94423222   CCC(=O)OCCO
C      0.14795318     1.37852478    -0.11045473
C     -0.09649089    -0.12027202     0.04622536
C     -1.56212021    -0.48893446    -0.05964152
O     -2.47481475     0.28331223    -0.20304283
O     -1.72885155    -1.82905264     0.02678277
C     -3.08865551    -2.30592706    -0.03708064
C     -3.01123775    -3.81964321     0.03998916
O     -2.43521449    -4.26450874     1.25190642
H      1.21382428     1.60359228    -0.01724650
H     -0.19589994     1.73139470    -1.08602886
H     -0.39440508     1.94434714     0.65086574
H      0.44997172    -0.70002689    -0.70686497
H      0.26755088    -0.48542504     1.01443477
H     -3.65230411    -1.89388279     0.80532810
H     -3.55520710    -1.96748295    -0.96753989
H     -4.02506020    -4.23110442    -0.00039957
H     -2.46027572    -4.20034157    -0.83461855
H     -1.57551586    -3.83484356     1.32034519
      22
Molecule       9341 -2063.39734381   CCCCC(=O)CC
C      0.12677676     1.55180234     0.00889635
C      0.02737121     0.02396000     0.00185091
C     -1.41980206    -0.47894876     0.01277774
C     -1.52338802    -2.00390770     0.00578826
C     -2.95428358    -2.52948366     0.01668167
O     -3.91004756    -1.78671307     0.03030720
C     -3.11556005    -4.04603850     0.00971863
C     -4.57112928    -4.50650431     0.02102523
H      1.16905764     1.88574444     0.00095884
H     -0.36889393     1.98357185    -0.86755803
H     -0.35248813     1.97435027     0.89886513
H      0.54540704    -0.37299238    -0.88175478
H      0.56180487    -0.38214310     0.87142229
H     -1.94466908    -0.08834148     0.89232752
H     -1.96101276    -0.07921039    -0.85265844
H     -1.01419257    -2.42718617    -0.87228439
H     -0.99776907    -2.43621828     0.86968500
H     -2.58274453    -4.43663576    -0.86837201
H     -2.56620092    -4.44629371     0.87315619
H     -5.09079266    -4.13418035     0.90746460
H     -5.10745073    -4.12477737    -0.85138738
H     -4.63192216    -5.59843901     0.01574572
      20
Molecule       9342 -1876.41771982   CCCCC(=O)CO
C     -0.05004332     1.55159795     0.03570995
C      0.01786836     0.02313035    -0.01774825
C      0.73110880    -0.49680619    -1.27002120
C      0.79959164    -2.02345459    -1.32455783
C      1.49920580    -2.56961524    -2.55145923
O      1.96735897    -1.86318035    -3.42034415
C      1.61795736    -4.08445035    -2.69630088
O      2.28389842    -4.43136933    -3.87273194
H      0.95310797     1.99180965     0.03293795
H     -0.58843534     1.95348502    -0.82957869
H     -0.56357191     1.89701865     0.93815845
H      0.53149077    -0.35314970     0.87727672
H     -0.99862995    -0.39117544     0.02151505
H      0.22410265    -0.12825614    -2.16925963
H      1.74801453    -0.09034411    -1.31711181
H      1.31293888    -2.42629020    -0.43943334
H     -0.20728611    -2.46416098    -1.28956791
H      2.14147191    -4.47606846    -1.80790804
H      0.60271096    -4.51464970    -2.66761798
H      2.49869271    -3.58316351    -4.29444788
      21
Molecule       9343 -1954.64305023   CCCCC(=O)NC
C      0.04158270     1.53806100     0.12944405
C      0.01059441     0.01587626    -0.03264675
C     -1.41051276    -0.55432479    -0.02206814
C     -1.45148468    -2.07778971    -0.18112468
C     -2.87708435    -2.60008182    -0.34696817
O     -3.71616573    -2.00357201    -1.00019134
N     -3.13018734    -3.79047363     0.27365078
C     -4.41142703    -4.46214831     0.18515575
H      1.06652386     1.92171329     0.11325373
H     -0.51304771     2.03146381    -0.67614924
H     -0.41394361     1.84422043     1.07777616
H      0.50524756    -0.26323848    -0.97280101
H      0.60084556    -0.44956090     0.76854388
H     -1.91219463    -0.27391201     0.91357790
H     -2.00527153    -0.11351678    -0.82862920
H     -0.89907567    -2.36464130    -1.08652592
H     -0.94752561    -2.57123338     0.65927311
H     -2.39024485    -4.22586925     0.79788008
H     -4.85931965    -4.60116200     1.17558425
H     -5.06523692    -3.82930805    -0.41604627
H     -4.31945577    -5.44209922    -0.29725275
      20
Molecule       9344 -1889.08462596   CCCCC(=O)OC
C     -0.08377821     1.52336472    -0.11245001
C     -0.00252461    -0.00188716    -0.00883784
C      0.74884001    -0.47422101     1.23978409
C      0.82901851    -1.99709595     1.34176291
C      1.57070832    -2.47322034     2.57365889
O      2.06542172    -1.76822491     3.41715251
O      1.61237256    -3.82262728     2.61466461
C      2.29397318    -4.37996361     3.74428496
H      0.91572249     1.97023249    -0.15198722
H     -0.62437922     1.83492206    -1.01156426
H     -0.60122135     1.95092804     0.75340033
H     -1.01646708    -0.42423591    -0.00594759
H      0.48893624    -0.40508675    -0.90458439
H      1.76352404    -0.05937837     1.24457472
H      0.26397013    -0.07837462     2.13973514
H     -0.17117020    -2.44819800     1.35793198
H      1.32582829    -2.42924387     0.46394641
H      1.81331611    -4.07300032     4.67684120
H      2.23509699    -5.46183779     3.62344719
H      3.33722263    -4.05428818     3.76655571
      21
Molecule       9345 -1956.48792806   CCCNC(=O)CC
C     -0.05495794     1.40766151    -0.36563563
C     -0.29869324    -0.10332203    -0.38081713
C     -1.27089168    -0.54627151     0.71941430
N     -1.50600118    -1.98015529     0.73439153
C     -2.66835019    -2.54822263     0.29544724
O     -3.60680595    -1.89298167    -0.12468312
C     -2.72149901    -4.07208688     0.40972993
C     -3.61043985    -4.69720306    -0.66615517
H      0.63999127     1.70519696    -1.15626065
H     -0.98884839     1.95954528    -0.51725460
H      0.37004875     1.73325156     0.59058124
H     -0.70589414    -0.41180419    -1.35052392
H      0.65484230    -0.63472553    -0.25959080
H     -0.89393478    -0.23070479     1.70124723
H     -2.24770089    -0.07955671     0.57108211
H     -0.75494195    -2.58572277     1.02236228
H     -1.71011000    -4.49498339     0.38112177
H     -3.12344218    -4.30316669     1.40522997
H     -4.58975728    -4.21476084    -0.66463552
H     -3.17733067    -4.56386406    -1.66220252
H     -3.73968258    -5.76894172    -0.49133608
      19
Molecule       9346 -1762.10557487   CCCNC(=O)CO
C      0.03269238     1.43322700    -0.19546007
C     -0.13898534    -0.08633526    -0.12936990
C     -1.48555207    -0.49198597     0.48157376
N     -1.66504632    -1.93149601     0.56872744
C     -2.54785810    -2.61749445    -0.21714153
O     -3.30461082    -2.08777242    -1.00366677
C     -2.46025250    -4.14134043    -0.05151026
O     -3.72694093    -4.69482060    -0.30674356
H      0.99816848     1.70438740    -0.63228485
H     -0.75129608     1.89262466    -0.80693533
H     -0.01944941     1.88361719     0.80214848
H     -0.06461138    -0.51981794    -1.13347431
H      0.67622823    -0.52636832     0.46082697
H     -1.59068253    -0.05083991     1.48156642
H     -2.31074642    -0.12196505    -0.13178802
H     -1.08577213    -2.44786370     1.21078899
H     -1.70009256    -4.49581333    -0.76707055
H     -2.09593593    -4.39101158     0.95960356
H     -3.61789008    -5.63979658    -0.44396144
      20
Molecule       9347 -1840.79588979   CCCNC(=O)NC
C     -0.17032794     1.50384382    -0.05993952
C     -0.16091102    -0.01727820    -0.23052930
C      1.08890252    -0.51157547    -0.96466134
N      1.11003445    -1.95722472    -1.11468189
C      1.40395080    -2.54773980    -2.32759148
O      1.52320680    -1.92132652    -3.36762232
N      1.55912563    -3.92082624    -2.25428908
C      1.64840101    -4.70041969    -3.47544208
H      0.69914261     1.84567010     0.51279186
H     -0.14524686     2.01014024    -1.03096551
H     -1.06810959     1.83877402     0.46777485
H     -0.22034080    -0.49893327     0.75515162
H     -1.04717385    -0.34387078    -0.78676961
H      1.13185414    -0.10233630    -1.97663149
H      1.99008471    -0.16360529    -0.43715872
H      1.26828282    -2.49992249    -0.28038977
H      1.15596722    -4.38441997    -1.45523462
H      0.66696208    -5.01946030    -3.85246620
H      2.11583254    -4.07433519    -4.23544353
H      2.26518508    -5.58832663    -3.30793222
      19
Molecule       9348 -1777.92697111   CCCNC(=O)OC
C     -0.34855578     1.34077889    -0.17952496
C     -0.13816216    -0.16023816    -0.39217180
C      1.28212924    -0.48555425    -0.87169207
N      1.52153702    -1.90374925    -1.06465870
C      1.42675725    -2.49366544    -2.28694861
O      1.26385662    -1.92182736    -3.34278726
O      1.55995197    -3.84109867    -2.15790607
C      1.50558957    -4.56286848    -3.38903683
H      0.34380148     1.73783056     0.57151895
H     -0.18410066     1.89822656    -1.10807578
H     -1.36579180     1.55459592     0.16103621
H     -0.33735293    -0.70116110     0.54238811
H     -0.85115204    -0.54174376    -1.13214713
H      1.47278001    -0.00414704    -1.83422933
H      2.01786007    -0.09718508    -0.15620340
H      1.56647042    -2.51492100    -0.26572989
H      0.55110834    -4.40008348    -3.89660844
H      2.31339163    -4.25594280    -4.05876070
H      1.61673939    -5.61412755    -3.12037265
      20
Molecule       9349 -1892.29119935   CCCOC(=O)CC
C      0.11526595     1.45346340     0.00814543
C     -0.02455341    -0.07135676     0.00115484
C     -1.48077199    -0.50671311     0.01306548
O     -1.51159293    -1.94612846     0.00543396
C     -2.73657070    -2.51047692     0.01479783
O     -3.76358032    -1.87860193     0.02858397
C     -2.63181332    -4.02287052     0.00578841
C     -3.99480997    -4.71030950     0.01345717
H      1.16796477     1.74935349    -0.00053624
H     -0.36393642     1.90227958    -0.86869447
H     -0.34663381     1.89258820     0.89906509
H      0.46470021    -0.49256758    -0.88464795
H      0.48195083    -0.50220825     0.87250694
H     -2.00665511    -0.14165529     0.90216602
H     -2.02396387    -0.13194891    -0.86147554
H     -2.04118250    -4.31024280    -0.87221805
H     -2.02693688    -4.31943230     0.87097882
H     -3.87550620    -5.79730454     0.00704360
H     -4.56933057    -4.43012502     0.89990970
H     -4.58370816    -4.42137626    -0.86067971
      19
Molecule       9350 -1768.57268746   CCCOC(=O)CN
C     -0.05083274     1.45233250     0.09340139
C     -0.00750612    -0.07065031    -0.05966112
C      0.78216989    -0.49345520    -1.28727144
O      0.76839568    -1.93390204    -1.34862298
C      1.42563232    -2.48963383    -2.38212027
O      2.00731409    -1.86290730    -3.23275497
C      1.33512164    -4.01357586    -2.33181804
N      2.01676137    -4.70866147    -3.40909074
H      0.95573380     1.87220118     0.19543238
H     -0.52183270     1.92758358    -0.77387567
H     -0.62205746     1.73928266     0.98054549
H      0.44435833    -0.52807260     0.82796910
H     -1.02418984    -0.47299679    -0.13565749
H      0.34638595    -0.09339100    -2.20923883
H      1.82094110    -0.14869850    -1.24164890
H      1.73177400    -4.34287687    -1.36423018
H      0.27361609    -4.28773598    -2.32241199
H      1.65209888    -4.37579206    -4.29768005
H      2.99410263    -4.42913351    -3.41420354
      18
Molecule       9351 -1698.57337868   CCCOC(=O)CO
C      0.09141022     1.43495641     0.00846336
C     -0.04364865    -0.09045426     0.00159411
C     -1.49852661    -0.52929897     0.01315873
O     -1.52681456    -1.96957667     0.00580411
C     -2.75206272    -2.53300861     0.01405962
O     -3.78568558    -1.92366032     0.02709419
C     -2.60232766    -4.04658520     0.00501474
O     -3.87992676    -4.62800180     0.01559896
H      1.14329545     1.73357542     0.00006985
H     -0.38877926     1.88220626    -0.86856783
H     -0.37198324     1.87275154     0.89919464
H      0.44699155    -0.50999955    -0.88423861
H      0.46380739    -0.51940796     0.87333303
H     -2.02583218    -0.16653581     0.90226522
H     -2.04269073    -0.15717928    -0.86180619
H     -2.01338705    -4.31551153    -0.88626347
H     -1.99483993    -4.32433270     0.88107450
H     -3.76925547    -5.58295776     0.00228770
      19
Molecule       9352 -1779.03264280   CCCOC(=O)NC
C     -0.10829352     1.44492908     0.08923285
C      0.08815434    -0.07069083    -0.00313653
C      0.70737233    -0.48223636    -1.32931642
O      0.85001544    -1.91057121    -1.32038002
C      1.39911197    -2.44282965    -2.44330598
O      1.75653303    -1.79745937    -3.40487122
N      1.48062009    -3.79450486    -2.31442987
C      2.02594994    -4.64044764    -3.35257004
H      0.84477392     1.97707252    -0.00241894
H     -0.76915508     1.81065500    -0.70413187
H     -0.55398287     1.72411153     1.04807301
H      0.73188641    -0.41950680     0.81275283
H     -0.87274328    -0.58495794     0.11493618
H      0.07910444    -0.18542215    -2.17645631
H      1.68984615    -0.02013456    -1.47596325
H      1.14470650    -4.19595315    -1.45560075
H      2.32235513    -3.99322075    -4.17886587
H      2.90592613    -5.19246279    -3.00226755
H      1.28441711    -5.36134869    -3.71612774
      19
Molecule       9353 -1762.54420399   CCNCC(=O)OC
C     -0.29950730     1.29085231    -0.32158804
C     -0.14137859    -0.17677332    -0.70532933
N      1.22533583    -0.63397963    -0.44026440
C      1.46941711    -2.00529968    -0.83054240
C      1.56011917    -2.23024981    -2.34045794
O      1.69889728    -1.35436707    -3.15802041
O      1.50487388    -3.54056100    -2.64310131
C      1.64284933    -3.85960129    -4.03469093
H     -0.03143320     1.44736304     0.72729375
H      0.34738279     1.92784610    -0.93562153
H     -1.33078210     1.62288245    -0.47365861
H     -0.81845079    -0.79237653    -0.09830814
H     -0.43923036    -0.31668829    -1.75820738
H      1.86917654    -0.03795437    -0.95356204
H      2.41908254    -2.35528309    -0.40324814
H      0.69402354    -2.66014335    -0.41959883
H      0.84419581    -3.39334015    -4.61698167
H      2.60528286    -3.50977597    -4.41667736
H      1.57834548    -4.94576823    -4.09887155
      20
Molecule       9354 -1868.72194369   CCOCC(=O)CC
C      0.03134610     1.48169545     0.05631263
C     -0.01031657    -0.03271570    -0.05070754
O     -1.35778167    -0.45099293     0.05381195
C     -1.51412696    -1.83260893    -0.03324750
C     -2.99093844    -2.21418231     0.05354090
O     -3.87031937    -1.39003176     0.06666763
C     -3.26209081    -3.71329681     0.12159555
C     -4.74026096    -4.06518963    -0.03015455
H      1.06191493     1.84060631    -0.02177583
H     -0.55920411     1.93756819    -0.74301525
H     -0.38075433     1.80874535     1.01485352
H      0.41723248    -0.36688137    -1.01169608
H      0.59492966    -0.49587282     0.74752837
H     -1.11889123    -2.23208903    -0.98709183
H     -0.96307691    -2.36314622     0.76581754
H     -2.64894080    -4.21817976    -0.63702524
H     -2.87399640    -4.07053789     1.08639515
H     -4.89399105    -5.14321626     0.06872673
H     -5.33788092    -3.55505547     0.72861275
H     -5.11892845    -3.75092590    -1.00653969
      18
Molecule       9355 -1674.68597572   CCOCC(=O)CO
C     -0.01354069     1.45959174     0.09929700
C     -0.03516784    -0.05202847    -0.04466753
O     -1.37942484    -0.48832143     0.03149418
C     -1.51901862    -1.86815046    -0.09548004
C     -2.99790371    -2.25381889    -0.07785177
O     -3.88696908    -1.45883261    -0.21339186
C     -3.23981923    -3.74927669     0.12545578
O     -4.57898314    -4.05151517    -0.16021189
H      1.01350613     1.83227625     0.04266828
H     -0.59989255     1.92725865    -0.69619812
H     -0.44095880     1.75859545     1.06028215
H      0.40760642    -0.35829914    -1.00784391
H      0.56477870    -0.52746234     0.75025731
H     -1.09139915    -2.23839881    -1.04747168
H     -0.98843663    -2.41466556     0.70701506
H     -2.52919804    -4.30873852    -0.50856237
H     -2.96621904    -3.97630821     1.17166078
H     -4.72480307    -4.98057088     0.03984852
      19
Molecule       9356 -1762.84415351   CCOCC(=O)NC
C      1.00504976     0.73235763    -1.03797176
C      0.31740027    -0.20297358    -0.04699396
O      0.52872484    -1.58745288    -0.30451948
C     -0.16614157    -2.10839843    -1.42366679
C      0.71853750    -2.40186203    -2.64205721
O      0.22173812    -2.69345808    -3.71623878
N      2.04897961    -2.34320095    -2.38691041
C      3.05404178    -2.64707184    -3.38277225
H      2.08671276     0.56897435    -1.04754511
H      0.62922717     0.59286107    -2.05601581
H      0.81925135     1.77312242    -0.75242687
H      0.70814030    -0.03819396     0.96221218
H     -0.76312517     0.00357250    -0.01852890
H     -0.62491633    -3.05931460    -1.12510730
H     -0.97628186    -1.44717060    -1.75239567
H      2.31015810    -2.10650252    -1.44243848
H      3.71775724    -1.79244033    -3.55570115
H      3.66474872    -3.50717161    -3.08543323
H      2.53180175    -2.88626641    -4.31044747
      18
Molecule       9357 -1694.11115884   CCOCC(=O)OC
C     -0.03378915     1.46069263     0.04235034
C      0.01729580    -0.05556332    -0.02003549
O      0.69273353    -0.43160539    -1.20562123
C      0.79395087    -1.81371758    -1.35934315
C      1.52822043    -2.12691427    -2.65311819
O      1.96341453    -1.33137748    -3.43840812
O      1.62018145    -3.46698853    -2.79065319
C      2.29341770    -3.91396518    -3.97399918
H      0.97696028     1.87775363     0.04786537
H     -0.56448833     1.86173811    -0.82546658
H     -0.55118035     1.78643111     0.94959839
H      0.54141834    -0.46447524     0.86071795
H     -1.00103564    -0.48052028    -0.01299713
H      1.34335362    -2.28762648    -0.52779284
H     -0.19425463    -2.30357943    -1.39659624
H      3.32197889    -3.54487629    -3.99538005
H      2.27964323    -5.00301934    -3.93066811
H      1.77589973    -3.56004395    -4.86927503
      19
Molecule       9358 -1764.88481431   CNC(=O)CCCO
C      0.00039888     1.44656976    -0.13812992
N     -0.15453056     0.00935010    -0.24563182
C     -1.16798265    -0.67005908     0.36780525
O     -2.02613951    -0.11951264     1.03517785
C     -1.13399215    -2.18581227     0.17659887
C     -2.53794491    -2.76631122    -0.01396778
C     -2.54898041    -4.28830922     0.00350853
O     -3.88476186    -4.71550531    -0.21084976
H      0.95093161     1.71342213     0.33781933
H     -0.04561360     1.92818757    -1.12133604
H     -0.82174734     1.81364197     0.47720984
H      0.51521232    -0.51058706    -0.78686554
H     -0.47780401    -2.46212104    -0.65788325
H     -0.68038654    -2.60835011     1.08386879
H     -3.18775504    -2.38443874     0.77781498
H     -2.96285580    -2.42266883    -0.96406588
H     -1.87616563    -4.68015288    -0.77850081
H     -2.16312062    -4.65006587     0.97152607
H     -3.90144905    -5.67650692    -0.18702916
      19
Molecule       9359 -1760.82608306   CNC(=O)CCOC
C      0.06223259     1.41618664     0.15631259
N      0.23575850    -0.01481898     0.00360422
C      0.38032016    -0.61397018    -1.21421905
O      0.40798434     0.00959783    -2.26222934
C      0.48454638    -2.13479446    -1.16700646
C      1.31897895    -2.67601950    -2.32061339
O      1.27718232    -4.08580320    -2.26117576
C      2.00362908    -4.69363778    -3.30149340
H      0.85608548     1.85057849     0.77406470
H      0.10669501     1.85440304    -0.84130273
H     -0.90578676     1.65731960     0.61020312
H      0.22327568    -0.59519410     0.82544405
H      0.89711360    -2.47845904    -0.21219044
H     -0.52728625    -2.55207805    -1.24306444
H      0.91654877    -2.30227685    -3.27249752
H      2.35872832    -2.31535431    -2.24624317
H      1.61325202    -4.41183060    -4.29222960
H      3.07153181    -4.42408490    -3.26736229
H      1.90948236    -5.77556571    -3.17917697
      18
Molecule       9360 -1653.24585969   CNC(=O)NCCO
C      0.06654523     1.39848391    -0.17443925
N     -0.06736279     0.00333792     0.19921450
C     -1.27871633    -0.64215037     0.03609926
O     -2.31532367    -0.05835404    -0.23610898
N     -1.20895261    -2.00946685     0.20756969
C     -2.42581965    -2.79258341     0.31234271
C     -2.13923138    -4.24144816    -0.04069219
O     -1.15288559    -4.70982748     0.87549075
H      0.79162006     1.89481171     0.47756977
H      0.38239110     1.53303821    -1.21819704
H     -0.90951741     1.86828323    -0.05199009
H      0.76469144    -0.56281829     0.14835601
H     -0.42133747    -2.39688159     0.70465994
H     -2.85312193    -2.74835540     1.32529357
H     -3.16157638    -2.36660244    -0.37232726
H     -3.06697885    -4.82782404     0.03698240
H     -1.77582159    -4.30362407    -1.07693008
H     -0.87844411    -5.59049385     0.60529379
      17
Molecule       9361 -1590.69006824   CNC(=O)OCCO
C     -0.20972221     1.30892707     0.05095009
N     -0.09431689    -0.11833600    -0.15895516
C      0.65816090    -0.64629040    -1.15944143
O      1.27329943    -0.02453761    -1.99602526
O      0.62240769    -2.00760105    -1.09065921
C      1.37180217    -2.69292897    -2.10937519
C      1.12050002    -4.17395832    -1.89307758
O     -0.24366897    -4.51275162    -2.04877825
H      0.31462595     1.80360037    -0.76730128
H     -1.25789139     1.62724725     0.04565962
H      0.24520117     1.61763862     0.99950713
H     -0.51834882    -0.76007890     0.48911231
H      1.02223888    -2.37238763    -3.09486229
H      2.43489209    -2.44631361    -2.01922138
H      1.67827735    -4.74366079    -2.64342302
H      1.49917932    -4.46639247    -0.90061885
H     -0.73771701    -3.92159470    -1.47024087
      18
Molecule       9362 -1699.33454766   COC(=O)CCCO
C      0.09304696     1.34751363     0.00762853
O     -0.04026338    -0.07878498     0.00092274
C     -1.30945925    -0.53938448     0.01207951
O     -2.27749570     0.17778975     0.02657311
C     -1.32609069    -2.05448648     0.00393917
C     -2.73941674    -2.63304123     0.01379473
C     -2.73734682    -4.15570237     0.00599281
O     -4.08699426    -4.59114672     0.01601660
H      1.16489748     1.54613257    -0.00264325
H     -0.38524219     1.78498390    -0.87252542
H     -0.36637161     1.77488365     0.90266951
H     -0.76100754    -2.38878413    -0.87530522
H     -0.74518020    -2.39814085     0.86918276
H     -3.28241330    -2.27986709     0.89587804
H     -3.29831472    -2.27095871    -0.85465252
H     -2.20510067    -4.52410213    -0.88734349
H     -2.18901431    -4.53314281     0.88572686
H     -4.09398238    -5.55258176     0.01090682
      17
Molecule       9363 -1589.95337212   COC(=O)NCCO
C     -0.23477760     1.22166050     0.01739157
O      0.37791376    -0.06610450    -0.05455571
C      0.76877223    -0.57277057     1.14515223
O      0.61696168    -0.00637440     2.20654424
N      1.35107144    -1.78593456     0.96330394
C      1.79817223    -2.61062499     2.06434064
C      1.12768977    -3.97700705     2.03890055
O      1.46339394    -4.57949648     0.79417151
H      0.45029361     1.95781331     0.44629484
H     -0.48162282     1.48906180    -1.01085611
H     -1.14079678     1.19146121     0.62868945
H      1.35882003    -2.18482310     0.03896137
H      2.88638068    -2.75044747     2.01989231
H      1.55873416    -2.08107943     2.98860580
H      1.48883677    -4.57809484     2.88750917
H      0.03930569    -3.85532240     2.14185489
H      0.94901339    -5.38532441     0.69466429
      18
Molecule       9364 -1675.93220953   COCCC(=O)CO
C      0.08152181     1.33739218     0.00782720
O      0.01111638    -0.06828723     0.00134121
C     -1.31658082    -0.54698338     0.01145775
C     -1.26047638    -2.06736739     0.00308407
C     -2.63928332    -2.70894940     0.01286703
O     -3.65830812    -2.06357497     0.02646575
C     -2.64329122    -4.23625371     0.00424196
O     -3.96419527    -4.70728498     0.01467463
H      1.13903499     1.61266096    -0.00079926
H     -0.40754250     1.77567197    -0.87662906
H     -0.39063933     1.76660627     0.90581143
H     -1.85771162    -0.19063690     0.90161176
H     -1.87444611    -0.18152275    -0.86456612
H     -0.70482487    -2.41490434    -0.87761405
H     -0.68837826    -2.42388719     0.86955582
H     -2.07905511    -4.56472133    -0.88638912
H     -2.06152967    -4.57473105     0.87972593
H     -3.93770402    -5.66841067     0.00897527
      18
Molecule       9365 -1695.00724237   COCCC(=O)OC
C     -0.07391755     1.32731267     0.11387892
O      0.00072936    -0.07465806     0.01824429
C      0.65840400    -0.50718794    -1.15213170
C      0.67164141    -2.02876005    -1.13507158
C      1.35502116    -2.60841173    -2.35216876
O      1.83776292    -1.97091248    -3.25560109
O      1.35876526    -3.95554795    -2.30461510
C      1.98437648    -4.60675274    -3.41717621
H      0.92575046     1.78964970     0.13791766
H     -0.63190348     1.76582482    -0.72874538
H     -0.59523579     1.56483283     1.04437024
H      0.14321202    -0.13963344    -2.05341958
H      1.68723624    -0.11635923    -1.19413747
H      1.17686403    -2.39596492    -0.23516183
H     -0.35115762    -2.41787975    -1.08365042
H      3.03461364    -4.31430618    -3.49559780
H      1.89955324    -5.67565161    -3.22122408
H      1.47886037    -4.34762177    -4.35097100
      17
Molecule       9366 -1580.11151361   NCC(=O)OCCO
N     -0.14096956     1.26497461    -0.27419412
C      0.07475478    -0.14562036    -0.01181546
C      0.93339526    -0.45481234     1.21237214
O      1.45203507     0.37045903     1.91963446
O      1.04031510    -1.78611751     1.40514409
C      1.85309666    -2.20874935     2.52147695
C      1.78189976    -3.72431648     2.55085832
O      2.30660513    -4.30760185     1.37525145
H     -0.59195336     1.68801195     0.53238849
H      0.76024756     1.73044998    -0.33952890
H     -0.88746934    -0.65610286     0.11063739
H      0.55007575    -0.61774087    -0.88037616
H      2.87916064    -1.86246047     2.36604934
H      1.46939967    -1.76328448     3.44459107
H      2.38699336    -4.09247773     3.38577634
H      0.74062189    -4.03598891     2.72916832
H      1.81471871    -3.93111166     0.63730540
      18
Molecule       9367 -1680.15409323   OCCCC(=O)CO
O      0.01552006     1.39697365    -0.13465374
C      0.03593682    -0.01100314     0.03461688
C     -1.39986340    -0.51047771    -0.04721367
C     -1.50119553    -2.02705696     0.10747133
C     -2.93905935    -2.53569159     0.14030511
O     -3.88522536    -1.81585516     0.33419603
C     -3.09062908    -4.03824474    -0.08728539
O     -4.41934169    -4.42496131     0.13877290
H      0.91920645     1.72089271    -0.08135558
H      0.64839925    -0.49720335    -0.74379210
H      0.47230961    -0.29054037     1.00863448
H     -1.99910735    -0.02264929     0.72652018
H     -1.82880082    -0.20217466    -1.00668350
H     -0.95138812    -2.55116558    -0.68637652
H     -1.02818264    -2.35070388     1.04741026
H     -2.75801033    -4.23979440    -1.12165951
H     -2.37370088    -4.55750312     0.57291799
H     -4.49245602    -5.36546163    -0.04714702
      17
Molecule       9368 -1582.28897147   OCCNC(=O)CO
O      0.13904235     1.16353974    -0.43131114
C     -0.15873217    -0.17929392    -0.06459390
C     -1.64487093    -0.22699197     0.25708209
N     -2.42813969     0.21597223    -0.88223538
C     -3.47838125    -0.47117755    -1.38241564
O     -3.89899336    -1.52133472    -0.91441808
C     -4.16500408     0.13483958    -2.61265558
O     -5.20951591    -0.69379471    -3.02670570
H      1.04481072     1.20244277    -0.75088635
H      0.06473173    -0.87471848    -0.88686928
H      0.41707058    -0.49350308     0.81858675
H     -1.96043668    -1.24336667     0.49960565
H     -1.84377755     0.41200801     1.12711091
H     -2.11511354     1.05858315    -1.33955545
H     -4.53135342     1.14164318    -2.35356819
H     -3.41782773     0.26257691    -3.41259523
H     -5.20466899    -1.42201584    -2.38109117
      16
Molecule       9369 -1515.29292301   OCCOC(=O)CO
O     -0.02073699     1.39422430    -0.07582927
C     -0.05710917    -0.01770555    -0.04929563
C     -1.47298780    -0.55672576     0.03292165
O     -2.14303530    -0.12724158    -1.17674304
C     -3.41156223    -0.52333071    -1.32791082
O     -4.01623910    -1.21466240    -0.54330495
C     -4.03186043    -0.00987583    -2.61494686
O     -5.34857300    -0.46145976    -2.74462762
H     -0.53229609     1.67394571    -0.84264651
H      0.44885995    -0.45562893    -0.92383505
H      0.49133354    -0.33263431     0.84436544
H     -1.49355780    -1.64911948     0.09094985
H     -2.00562686    -0.14632048     0.89534542
H     -3.98201248     1.08982196    -2.60495775
H     -3.40753378    -0.34542762    -3.45655871
H     -5.52634905    -0.98373239    -1.94827145
      21
Molecule       9370 -1935.67281147   CCCOC(C)=NC
C     -0.11164778     1.47781933    -0.03106414
C      0.01857142    -0.04576341     0.04321105
C      0.75120027    -0.49404363     1.29859786
O      0.81987857    -1.92423917     1.27352702
C      1.44049901    -2.52756257     2.31414843
C      1.42358349    -4.02980350     2.13012396
N      1.93243586    -1.84217733     3.25847762
C      2.59522918    -2.49078381     4.36875046
H      0.87088096     1.96239550    -0.03929622
H     -0.64016949     1.78309211    -0.93866239
H     -0.66728656     1.87312574     0.82639886
H     -0.97361261    -0.51173208     0.02573848
H      0.55553232    -0.42300119    -0.83498377
H      1.76591829    -0.08192693     1.34712869
H      0.23393728    -0.17063201     2.20947720
H      2.44101341    -4.43010431     2.09568133
H      0.90537213    -4.51873298     2.96019075
H      0.91457514    -4.28238756     1.20020579
H      2.62321124    -3.58852712     4.32665437
H      3.62934343    -2.13131008     4.43746192
H      2.10292107    -2.20346206     5.30587358
      19
Molecule       9371 -1747.69105486   CN=C(C)OCCO
C      0.02620781     1.43591204    -0.08680853
N      0.03881947    -0.01043137    -0.05011968
C     -1.04227204    -0.66350510     0.00738789
C     -2.46822556    -0.16100486     0.05335483
O     -1.02154340    -2.02102223     0.03829605
C      0.26280320    -2.65741995    -0.02820122
C     -0.01098230    -4.15082514    -0.02689626
O     -0.78214180    -4.55166932    -1.14342417
H      0.60011636     1.82637857     0.76214432
H      0.53714005     1.78022381    -0.99390605
H     -0.96932206     1.90011485    -0.06429450
H     -2.71934770     0.37860365    -0.86475004
H     -3.15588751    -0.99914351     0.16576812
H     -2.61264228     0.52750660     0.89038953
H      0.77555353    -2.34622623    -0.94372593
H      0.87631905    -2.35247264     0.82649261
H      0.94000709    -4.69045704    -0.08521518
H     -0.49808500    -4.43133294     0.92079724
H     -1.55742672    -3.97938978    -1.15231037
      20
Molecule       9372 -1889.93615631   CC(CCCO)C#C
C     -0.08475145     1.57906019     0.12296987
C      0.03004749     0.04472191     0.01538638
C      0.73103125    -0.42016339    -1.28526621
C     -0.02913596    -0.06466977    -2.56618240
C      0.62951183    -0.64427127    -3.81185425
O     -0.13606250    -0.24149010    -4.93745650
C      0.72343981    -0.49915009     1.18301148
C      1.31450585    -0.93699087     2.13429399
H      0.90701813     2.04117197     0.09292476
H     -0.68144895     1.98554618    -0.69766151
H     -0.56104988     1.86360359     1.06457402
H     -0.98837807    -0.37010257     0.00776818
H      1.73999619     0.01099604    -1.31150120
H      0.86373906    -1.50707721    -1.22937237
H     -1.05880193    -0.44052933    -2.51246670
H     -0.09784324     1.02085627    -2.69502575
H      1.66825338    -0.28170590    -3.88537276
H      0.67480810    -1.74290821    -3.73200243
H      0.27265745    -0.60878045    -5.72646547
H      1.82520809    -1.32878427     2.97865236
      19
Molecule       9373 -1808.53437297   CC(CCCO)C#N
C      0.11025853     1.58441265    -0.00426108
C     -0.01331570     0.04813690    -0.03390730
C     -1.47515597    -0.46033268     0.00793634
C     -2.20135500    -0.12430197     1.31317292
C     -3.59697200    -0.73434433     1.37176452
O     -4.18385323    -0.34717661     2.60345938
C      0.66069878    -0.48652586    -1.22298181
N      1.18028783    -0.90515752    -2.16689688
H      1.15696315     1.89089949    -0.06985114
H     -0.42894881     2.03108930    -0.84477581
H     -0.30417344     1.98173399     0.92483053
H      0.51521524    -0.36063176     0.83767788
H     -2.01716719    -0.04019982    -0.84832689
H     -1.46533705    -1.54694326    -0.13593973
H     -1.62646610    -0.49205893     2.17237530
H     -2.30101556     0.95874705     1.44103547
H     -4.19320696    -0.38011628     0.51470369
H     -3.52750827    -1.83125508     1.28752733
H     -5.06508790    -0.72886433     2.65173594
      18
Molecule       9374 -1683.20567178   CC(NCCO)C#N
C      0.03559881     1.42846238    -0.27595888
C      0.04694514    -0.08188175     0.04098267
N      0.76773376    -0.47619086     1.25134002
C      2.21886204    -0.27368738     1.22516284
C      2.84249194    -1.11022791     2.34350505
O      2.51009107    -2.47233899     2.20919027
C     -1.33532896    -0.58434371     0.13480375
N     -2.42843554    -0.94939346     0.21332960
H      1.05863843     1.79106179    -0.40258639
H     -0.51818510     1.62807852    -1.19739175
H     -0.43809939     1.98797959     0.53626146
H      0.52135809    -0.61038916    -0.79595384
H      0.35893253    -0.01459862     2.05901927
H      2.58821304    -0.64374876     0.26138510
H      2.52822652     0.77958631     1.32069024
H      3.93380894    -1.02791920     2.30475628
H      2.51995181    -0.70721262     3.32071191
H      1.56859192    -2.48182159     1.98755537
      18
Molecule       9375 -1700.05681106   CC(OCCO)C#C
C      0.10326853     1.44539507     0.14971076
C     -0.05793886    -0.07533812     0.00378761
O     -1.42748280    -0.47053160     0.01681167
C     -2.04089835    -0.49651391     1.29724129
C     -3.32775574    -1.29243542     1.13318640
O     -3.06706083    -2.60084317     0.67170294
C      0.52990087    -0.55537253    -1.24694171
C      1.03443330    -0.92882451    -2.27085628
H      1.16076940     1.71886007     0.10393476
H     -0.42729377     1.95453527    -0.65853843
H     -0.29804547     1.78476719     1.10849611
H      0.46125996    -0.56909040     0.84240340
H     -1.38099273    -0.99729692     2.02289983
H     -2.25824835     0.51744781     1.66570075
H     -3.83185451    -1.37977422     2.10140654
H     -3.99968434    -0.74781411     0.45054646
H     -2.48119567    -2.49445218    -0.08777127
H      1.47645794    -1.26794680    -3.17513014
      17
Molecule       9376 -1618.01685059   CC(OCCO)C#N
C     -0.16445128     1.45974226     0.53354751
C      0.09463036     0.19100304    -0.28097902
O      0.20792216     0.55158543    -1.64162867
C     -0.24777404    -0.39684779    -2.60336821
C      0.69018259    -1.57521960    -2.85120182
O      0.64699238    -2.52971938    -1.80285609
C      1.33404649    -0.47824736     0.18371434
N      2.31054208    -1.00080315     0.51714361
H      0.63826082     2.18157972     0.36668053
H     -1.10945268     1.90191462     0.21072751
H     -0.21908604     1.23056103     1.60088342
H     -0.72629360    -0.52561457    -0.13827828
H     -1.23692856    -0.78262933    -2.31422513
H     -0.35820459     0.17774333    -3.52930380
H      0.35839190    -2.07527718    -3.77137835
H      1.70764610    -1.20217098    -3.02522221
H      1.41063240    -2.39994748    -1.23135647
      22
Molecule       9377 -2079.31412149   CCCCC(C)C#C
C     -0.01739776     1.57099675    -0.11617237
C      0.02109502     0.04225161    -0.04305680
C      0.68202252    -0.48381680     1.23660570
C      0.71523583    -2.01443629     1.30200159
C      1.46728098    -2.58815510     2.52873008
C      0.78851665    -2.24092751     3.86975527
C      1.62026044    -4.03693762     2.39532071
C      1.72158670    -5.22983094     2.28200282
H      0.99271659     1.99471821    -0.08644905
H     -0.49500815     1.91501491    -1.03891113
H     -0.57673202     1.99445797     0.72562908
H     -1.00065586    -0.35420048    -0.11038505
H      0.55669408    -0.35398161    -0.91580006
H      1.70803740    -0.09389150     1.30056141
H      0.14761250    -0.07743471     2.10453815
H     -0.30771129    -2.41244945     1.30043423
H      1.19501955    -2.40275322     0.39596959
H      2.47416319    -2.14547247     2.53597477
H      1.33581987    -2.68560597     4.70480136
H      0.75347626    -1.15912490     4.02271961
H     -0.23518818    -2.62763488     3.89273685
H      1.82349193    -6.28187212     2.18252783
      21
Molecule       9378 -1998.02528986   CCCCC(C)C#N
C      0.08165798     1.57257295     0.08468190
C      0.03138054     0.04327563     0.03819137
C     -1.39736519    -0.50879205    -0.03561618
C     -1.43589915    -2.03993872    -0.08269207
C     -2.86630405    -2.63269787    -0.05868946
C     -3.70226448    -2.28885846    -1.30760858
C     -2.79611661    -4.08889309     0.11044185
N     -2.73114826    -5.23638070     0.23452618
H      1.11274425     1.93523549     0.13639436
H     -0.38126925     2.01225350    -0.80578116
H     -0.45180387     1.96044934     0.95959376
H      0.60222180    -0.31718167    -0.82753896
H      0.53249099    -0.36856748     0.92385158
H     -1.96797790    -0.15645371     0.83534719
H     -1.89585043    -0.08876233    -0.91802663
H     -0.91986567    -2.40258706    -0.98037720
H     -0.88168997    -2.44092116     0.77361328
H     -3.38452237    -2.23880118     0.82605630
H     -3.84206919    -1.20850193    -1.38686392
H     -3.20319895    -2.64208085    -2.21476139
H     -4.68801629    -2.75758055    -1.25705686
      20
Molecule       9379 -1873.23059923   CCCCC(N)C#N
C      0.06607604     1.57173931     0.04455515
C      0.02717933     0.04138184     0.03785364
C     -1.39750996    -0.52246016    -0.01985951
C     -1.43486914    -2.05322504    -0.03137284
C     -2.87368149    -2.62876361    -0.05239337
N     -3.70003649    -2.30184244    -1.21785554
C     -2.81437854    -4.09444953     0.08627584
N     -2.72612896    -5.24147891     0.19222792
H      1.09458136     1.94294019     0.08396781
H     -0.40232110     1.98454984    -0.85583509
H     -0.46780607     1.97829580     0.91062856
H      0.59945207    -0.33772726    -0.81882499
H      0.53175600    -0.34388583     0.93323300
H     -1.97083716    -0.14986174     0.84107079
H     -1.89883986    -0.13122465    -0.91513646
H     -0.89172818    -2.43991471    -0.90335794
H     -0.91763785    -2.44246203     0.85409365
H     -3.40692552    -2.25050890     0.83016805
H     -3.84398325    -1.29852097    -1.26146316
H     -3.22126383    -2.57397071    -2.07200206
      20
Molecule       9380 -1892.13996957   CCCCC(O)C#C
C     -0.02043368     1.58296006     0.06940566
C     -0.01216306     0.05314858     0.00554335
C      0.70187290    -0.49063708    -1.23631465
C      0.71073293    -2.01998954    -1.30454324
C      1.47843979    -2.55814685    -2.52784427
O      2.83185858    -2.10646797    -2.55466114
C      1.40170181    -4.02058121    -2.60208510
C      1.36339849    -5.22229730    -2.61623539
H      0.99930107     1.98329397     0.08291867
H     -0.53099346     2.01264592    -0.79967328
H     -0.53212479     1.94315824     0.96739665
H      0.47168010    -0.34858890     0.90589360
H     -1.04460553    -0.32061366     0.02604166
H      0.21754028    -0.09086660    -2.13851856
H      1.73596752    -0.12884032    -1.26153404
H      1.16807803    -2.43940656    -0.39808768
H     -0.31419144    -2.40917463    -1.34095853
H      1.03069221    -2.13237689    -3.43502520
H      3.31338692    -2.60333448    -1.88361665
H      1.32537421    -6.28316352    -2.65099009
      19
Molecule       9381 -1809.23592856   CCCCC(O)C#N
C      0.03071037     1.58080713    -0.00714322
C      0.00975761     0.05006364     0.00977497
C     -1.40972732    -0.52739069     0.01101977
C     -1.43107434    -2.05850851     0.03275628
C     -2.86050153    -2.62682023    -0.01551148
O     -3.58447680    -2.23161322    -1.16746359
C     -2.83843719    -4.10003009     0.11190726
N     -2.80057620    -5.25304904     0.18021858
H      1.05535285     1.96473566    -0.01122941
H     -0.47654488     1.97367603    -0.89508812
H     -0.47614210     1.99358292     0.87206822
H      0.55587284    -0.33438333    -0.86182877
H      0.55232386    -0.31541740     0.89158316
H     -1.95807081    -0.14639997     0.88381426
H     -1.95765544    -0.17418152    -0.86989563
H     -0.86677237    -2.46210116    -0.81891687
H     -0.93755353    -2.43757597     0.93582349
H     -3.43422387    -2.22900533     0.82973243
H     -3.14974688    -2.61061068    -1.94052460
      20
Molecule       9382 -1870.04661618   CCCNC(C)C#N
C     -0.01405864     1.54458618     0.10631622
C     -0.08249662     0.02503856    -0.06220538
C      0.80975247    -0.48440286    -1.19478264
N      0.68183042    -1.93234137    -1.33827284
C      1.41122029    -2.51735606    -2.45992668
C      2.95316171    -2.49000795    -2.36633259
C      0.95246709    -3.90634928    -2.64651711
N      0.62335805    -5.00517454    -2.78396253
H      1.00608889     1.87761782     0.32729288
H     -0.34082903     2.06010321    -0.80347689
H     -0.65673573     1.87916997     0.92569405
H      0.21738553    -0.46198935     0.87577439
H     -1.11181238    -0.29378395    -0.25927159
H      0.49318768    -0.02846560    -2.14273304
H      1.84657346    -0.14583440    -1.01745311
H      0.94407170    -2.40017717    -0.47589238
H      1.10881469    -1.96261516    -3.35829331
H      3.40612222    -2.94002850    -3.25423909
H      3.30654387    -1.45928200    -2.28457111
H      3.29293899    -3.04855074    -1.48891829
      20
Molecule       9383 -1887.10483359   CCCOC(C)C#C
C     -0.07609175     1.50580417    -0.02787773
C      0.08396400    -0.01623336    -0.00783118
C      0.68242759    -0.52017532     1.29868210
O      0.79378654    -1.92917005     1.22139365
C      1.43168687    -2.53569999     2.33910208
C      0.47100270    -2.71067581     3.52705656
C      1.97041910    -3.82606645     1.90545611
C      2.41203485    -4.89607866     1.58498112
H      0.88851127     2.01133252     0.09271352
H     -0.50961042     1.84190696    -0.97405849
H     -0.73322294     1.84994213     0.77852855
H     -0.88672258    -0.50311547    -0.15516325
H      0.72614777    -0.34452858    -0.83270598
H      1.67641755    -0.06925582     1.46427276
H      0.04548321    -0.21537157     2.14508601
H      2.27669711    -1.90190308     2.65833904
H      0.98322776    -3.19846703     4.36089763
H      0.10156671    -1.74069564     3.87081375
H     -0.37919128    -3.32806853     3.22709301
H      2.80607508    -5.83684814     1.28935191
      19
Molecule       9384 -1804.38214281   CCCOC(C)C#N
C     -0.05455202     1.49587521     0.06093097
C     -0.03220004    -0.03013064    -0.05570104
C      0.78221069    -0.50555717    -1.25024215
O      0.74290655    -1.92555813    -1.27632319
C      1.39924152    -2.50965017    -2.38324659
C      2.91085950    -2.67108239    -2.16300976
C      0.76958452    -3.82168391    -2.62221922
N      0.30232331    -4.85654103    -2.83243116
H      0.95521578     1.90341681     0.18177027
H     -0.49542693     1.95926645    -0.82853879
H     -0.64460144     1.81196844     0.92550069
H      0.39010057    -0.47587890     0.85179950
H     -1.05064210    -0.42207826    -0.15238676
H      0.36477344    -0.10189478    -2.18788614
H      1.81915751    -0.14257801    -1.17092347
H      1.22626114    -1.90347333    -3.28747508
H      3.37478463    -3.15722225    -3.02550693
H      3.37528389    -1.69119664    -2.02806353
H      3.09491216    -3.27693401    -1.27296553
      18
Molecule       9385 -1684.32389366   CCNCC(O)C#N
C     -0.17675293     1.48808953     0.19067730
C     -0.03851329    -0.02503021     0.06022601
N      0.80096619    -0.56692467     1.13214247
C      1.00053964    -2.01056429     1.08240151
C      1.51136850    -2.46149433     2.47051102
O      0.68515491    -1.94694729     3.48587193
C      1.54221348    -3.92962486     2.55334995
N      1.58848996    -5.08327682     2.57955561
H      0.79542899     1.98451254     0.09122457
H     -0.83061351     1.88319586    -0.59170213
H     -0.59609668     1.75687026     1.16441011
H     -1.02365176    -0.49946764     0.14131857
H      0.35148472    -0.28008984    -0.94022868
H      1.70152489    -0.09492710     1.12158312
H      0.02905379    -2.48244028     0.90346479
H      1.68923948    -2.35147395     0.29419984
H      2.55199699    -2.11119100     2.59318853
H      0.39065805    -1.09346861     3.12261216
      20
Molecule       9386 -1890.03530281   CCOCC(C)C#C
C      0.01487534     1.50682591     0.06658343
C      0.01720780    -0.01164869     0.01974602
O      0.69078347    -0.49720249     1.16401682
C      0.75227787    -1.90321140     1.22302155
C      1.47842573    -2.29773030     2.52036076
C      0.71907580    -1.80709349     3.76810910
C      1.69067039    -3.74278552     2.55005540
C      1.83969441    -4.93561005     2.56928257
H      1.03851158     1.89171415     0.07873231
H     -0.49954714     1.91435028    -0.80875083
H     -0.49545157     1.86223550     0.96628328
H     -1.01465575    -0.40090914    -0.00611994
H      0.51817500    -0.37057946    -0.89523721
H     -0.25947195    -2.34259071     1.21477022
H      1.29387367    -2.30802374     0.35347230
H      2.45759930    -1.80087232     2.49479657
H      0.56462244    -0.72828460     3.70274597
H     -0.25679863    -2.29750895     3.83962450
H      1.28045915    -2.03455224     4.67765882
H      1.98468032    -5.98720867     2.59085633
      19
Molecule       9387 -1808.21057809   CCOCC(C)C#N
C      0.00263534     1.50695328    -0.07262172
C      0.01423063    -0.01045579    -0.01473354
O      0.67737957    -0.50024835    -1.16742462
C      0.74572548    -1.90282736    -1.21854774
C      1.51362254    -2.27920207    -2.49847484
C      2.96010887    -1.75090025    -2.48716626
C      1.47933170    -3.73235357    -2.68193522
N      1.45653046    -4.88046647    -2.81261206
H      1.02338204     1.89877247    -0.09641236
H     -0.51937402     1.85307231    -0.96905102
H     -0.50587964     1.91591227     0.80527887
H      0.53029764    -0.36226721     0.89377076
H     -1.01392056    -0.40651182     0.02380124
H      1.26870566    -2.30922865    -0.33685796
H     -0.26157046    -2.34789575    -1.23926438
H      0.97595545    -1.82694449    -3.34089966
H      2.94199053    -0.67088932    -2.33328878
H      3.53249627    -2.21189048    -1.67691772
H      3.46395133    -1.97106926    -3.43104384
      18
Molecule       9388 -1683.62359309   CCOCC(N)C#N
C     -0.11303892     1.51243219    -0.03630823
C     -0.02044968    -0.00256991     0.00749681
O     -1.33514603    -0.53466189     0.02062996
C     -1.37694870    -1.93936486     0.05915489
C     -2.86843990    -2.32806945     0.00161219
N     -3.58627913    -1.83774716    -1.17620130
C     -2.99913939    -3.78710127     0.10426865
N     -3.06177035    -4.93799820     0.17949528
H      0.88815040     1.95280648    -0.04499817
H     -0.64345024     1.84038977    -0.93481359
H     -0.65090647     1.88999482     0.83771545
H      0.53008204    -0.38626482    -0.86699695
H      0.52592769    -0.33383075     0.90523593
H     -0.84411543    -2.37958047    -0.80034342
H     -0.91246994    -2.33023757     0.97872952
H     -3.34908162    -1.88827641     0.88492450
H     -3.37864725    -0.84594753    -1.25882566
H     -3.21437760    -2.28306577    -2.01142692
      18
Molecule       9389 -1700.00347276   CCOCC(O)C#C
C     -0.01105345     0.92421971     1.10944607
C     -0.13110369    -0.02644430    -0.06905396
O     -1.37300965    -0.69781366     0.01888274
C     -1.59403866    -1.60587256    -1.02812796
C     -2.94385923    -2.30359343    -0.79418075
O     -3.30078861    -3.07196721    -1.93901375
C     -2.93839880    -3.11127638     0.42615970
C     -2.91170302    -3.82710995     1.39140948
H      0.94365639     1.45729106     1.07289106
H     -0.82065216     1.65929506     1.09349616
H     -0.06707533     0.37338093     2.05245115
H     -0.06554898     0.52560611    -1.02191151
H      0.69428630    -0.75816943    -0.06380477
H     -1.64140197    -1.09802232    -2.00449533
H     -0.79237118    -2.36253033    -1.07972803
H     -3.70823663    -1.52271254    -0.70848523
H     -2.83344057    -3.91234982    -1.88095255
H     -2.90158143    -4.44343576     2.25632730
      17
Molecule       9390 -1615.51622536   CCOCC(O)C#N
C     -1.14879845    -0.16051155    -0.30608947
C      0.30832890     0.29406746    -0.28440281
O      1.11074252    -0.32158648    -1.28396076
C      1.48201599    -1.64614351    -1.01518861
C      2.37210369    -2.12050097    -2.17446468
O      2.92558399    -3.39608646    -1.92254543
C      1.63160283    -2.09496806    -3.45183944
N      1.04070900    -2.13570526    -4.44378336
H     -1.58041043    -0.00732678    -1.29915575
H     -1.25616897    -1.21695673    -0.04242801
H     -1.72923173     0.42019237     0.41807967
H      0.36872541     1.36651935    -0.49277025
H      0.75331083     0.12375361     0.70880288
H      2.06980871    -1.72777049    -0.08752354
H      0.61348368    -2.31825139    -0.92741330
H      3.21749700    -1.43027444    -2.25798626
H      2.22060744    -4.05149510    -1.97756598
      20
Molecule       9391 -1884.95875120   COCCC(C)C#C
C      0.07010557     1.37451067     0.09219730
O      0.03202657    -0.03130486     0.07738491
C     -1.27685164    -0.54497615    -0.03706446
C     -1.18341476    -2.06630651    -0.06569861
C     -2.55682995    -2.77748594    -0.04220394
C     -3.40950059    -2.48897985    -1.29594883
C     -2.37256744    -4.21855322     0.12779826
C     -2.21057291    -5.40384981     0.24720858
H      1.11753326     1.67336225     0.18016990
H     -0.34578048     1.80619809    -0.83255455
H     -0.49062925     1.79112238     0.94449802
H     -1.89562405    -0.21505060     0.81745497
H     -1.75718386    -0.15455682    -0.94962208
H     -0.62422781    -2.37982393    -0.95416393
H     -0.59987189    -2.38579809     0.80318853
H     -3.10986661    -2.40758880     0.83371950
H     -4.35171998    -3.04118474    -1.25463137
H     -3.64293187    -1.42381864    -1.37734619
H     -2.87658240    -2.79644244    -2.20099804
H     -2.07267817    -6.45017382     0.36339164
      19
Molecule       9392 -1803.30345404   COCCC(C)C#N
C      0.01343794     1.37341662    -0.10786142
O      0.04801975    -0.03316728    -0.05475809
C      0.62383357    -0.52561326     1.13213508
C      0.57747968    -2.04893011     1.06982410
C      1.30083799    -2.73211340     2.25285027
C      0.63569541    -2.47610606     3.62094548
C      1.39447556    -4.17564440     2.00592356
N      1.45824633    -5.31366763     1.81432933
H      1.02417029     1.80914107    -0.06303471
H     -0.44945300     1.65260093    -1.05714031
H     -0.58017282     1.79949224     0.71654391
H      1.66869274    -0.17834067     1.22988973
H      0.07523252    -0.14336590     2.00896764
H     -0.46564194    -2.38075183     1.03550917
H      1.04159952    -2.36337395     0.13018079
H      2.33186732    -2.35499411     2.29155263
H      0.65792071    -1.41131602     3.86465991
H     -0.40657490    -2.80768792     3.61055726
H      1.15774025    -3.01751613     4.41352182
      18
Molecule       9393 -1680.83054844   COCCC(N)C#N
C      0.03438254     1.37966548     0.02750410
O      0.01036665    -0.02762279     0.04481422
C     -1.29549463    -0.55430465    -0.02118205
C     -1.17808349    -2.07467672    -0.02291793
C     -2.55025075    -2.77013291    -0.03167913
N     -3.30527749    -2.42315179    -1.23930357
C     -2.38345647    -4.23057525     0.14427642
N     -2.27721444    -5.37807577     0.23976467
H      1.08111686     1.68932074     0.07445960
H     -0.41653608     1.78543984    -0.89192360
H     -0.50201539     1.80846843     0.88901521
H     -1.89269786    -0.21988330     0.84641723
H     -1.81760684    -0.20617978    -0.92427218
H     -0.59924995    -2.39529855    -0.89666362
H     -0.61738148    -2.39219493     0.86135793
H     -3.12903138    -2.41005192     0.82831409
H     -2.83533345    -2.80438629    -2.05635960
H     -4.22625582    -2.85036204    -1.21187427
      18
Molecule       9394 -1697.89190340   COCCC(O)C#C
C      0.01840269     1.38782917    -0.01819384
O      0.01297545    -0.01759932     0.04260982
C     -1.28763569    -0.56222013    -0.00590058
C     -1.16771479    -2.08006561     0.04467738
C     -2.54050808    -2.77377024    -0.00474827
O     -3.28410733    -2.41082975    -1.16804656
C     -2.40198970    -4.22833877     0.11245134
C     -2.26507749    -5.42152544     0.16443768
H      1.06077942     1.71386573     0.01959795
H     -0.43727295     1.75960149    -0.94988351
H     -0.52481252     1.83684504     0.82890470
H     -1.89041883    -0.19790371     0.84556170
H     -1.80951607    -0.25335670    -0.92430444
H     -0.55529831    -2.42642859    -0.79604284
H     -0.64693855    -2.37623137     0.96135799
H     -3.15005488    -2.40834619     0.83186918
H     -2.88755990    -2.86948851    -1.91746876
H     -2.15950198    -6.47672012     0.22462918
      17
Molecule       9395 -1614.57935372   COCCC(O)C#N
C     -0.02152692     1.38352196     0.05228834
O     -0.03071135    -0.02363732    -0.01118005
C      0.65959506    -0.52621481    -1.13068476
C      0.58860546    -2.04833271    -1.07466405
C      1.32217357    -2.70080091    -2.25637484
O      2.69467912    -2.35414141    -2.32596839
C      1.14879581    -4.16865000    -2.22666905
N      1.03431681    -5.31732682    -2.17617608
H      1.00280778     1.78273716     0.11793669
H     -0.50952883     1.83491128    -0.82590039
H     -0.57249220     1.67285004     0.95010035
H      0.20396940    -0.15816956    -2.06753398
H      1.70880625    -0.19268975    -1.13124600
H      1.02445685    -2.40116802    -0.13261076
H     -0.45920495    -2.36626792    -1.07830534
H      0.89154584    -2.33694909    -3.19681592
H      3.13517829    -2.70971241    -1.54494658
      18
Molecule       9396 -1683.77858793   NC(CCCO)C#N
N     -0.10783224     1.49518456     0.14901066
C      0.03008973     0.04404271     0.00882935
C      0.72345739    -0.47226440    -1.27792495
C     -0.03039559    -0.08716452    -2.55214480
C      0.62566031    -0.63896495    -3.81217249
O     -0.13810308    -0.19620830    -4.92181225
C      0.74405251    -0.47880078     1.18701771
N      1.33315069    -0.90486968     2.08478370
H      0.79931619     1.94412842     0.05893670
H     -0.69755639     1.85533586    -0.59376757
H     -0.98407145    -0.37590196     0.04240727
H      1.74725166    -0.07744592    -1.30371483
H      0.81187637    -1.56349148    -1.20940975
H     -1.06297692    -0.45637253    -2.50885496
H     -0.08802762     1.00285888    -2.65191272
H      1.66735559    -0.28331874    -3.87421137
H      0.66074178    -1.73935901    -3.76179321
H      0.26035656    -0.54748953    -5.72336047
      18
Molecule       9397 -1702.56057384   OCCCC(O)C#C
O     -0.05092709     1.46222718    -0.03840192
C      0.03819829     0.04593719    -0.00873784
C     -1.37868756    -0.51169848     0.00164894
C     -1.40971559    -2.04059782     0.04295753
C     -2.84469467    -2.60205933    -0.00503833
O     -3.55170602    -2.17228311    -1.16631562
C     -2.84461827    -4.06368847     0.11193358
C     -2.81732356    -5.26463061     0.16328230
H      0.84158156     1.81982303    -0.04392712
H      0.58248914    -0.33827789    -0.88769451
H      0.58345108    -0.30033634     0.88520473
H     -1.90719526    -0.10089375     0.87095629
H     -1.91078916    -0.15622856    -0.88571813
H     -0.84799565    -2.46055862    -0.80251320
H     -0.92439843    -2.41431813     0.95289887
H     -3.41185230    -2.17791583     0.83330817
H     -3.20857444    -2.67348368    -1.91471661
H     -2.81107331    -6.32505126     0.22346501
      17
Molecule       9398 -1619.52412834   OCCCC(O)C#N
O     -0.05630880     1.45791220    -0.01893550
C      0.03907412     0.04356510    -0.00063210
C     -1.37867993    -0.51417208     0.00335130
C     -1.40622521    -2.04369182     0.02741476
C     -2.84147831    -2.59841326    -0.01620535
O     -3.56653004    -2.19482257    -1.16323735
C     -2.82930025    -4.07196166     0.10876165
N     -2.79942376    -5.22528732     0.17482998
H      0.83389825     1.82138554    -0.01663946
H      0.58442771    -0.33330578    -0.88197911
H      0.58231493    -0.31010491     0.89135841
H     -1.90718868    -0.11493165     0.87768106
H     -1.90993942    -0.14583412    -0.87934475
H     -0.84920505    -2.45495341    -0.82537185
H     -0.91557969    -2.42734768     0.93013571
H     -3.40701571    -2.19698369     0.83265572
H     -3.14255048    -2.57895885    -1.93973442
      20
Molecule       9399 -1864.76361396   CC(CCCO)C=O
C     -0.07966612     1.57231112     0.12442155
C     -0.01349473     0.03926795     0.01786692
C      0.68617375    -0.45030076    -1.27082644
C     -0.03998481    -0.06525176    -2.56409211
C      0.61818284    -0.66561050    -3.80062595
O     -0.11048831    -0.22558038    -4.93581488
C      0.74567827    -0.50896524     1.21035487
O      0.32520694    -1.31962034     1.99429036
H      0.92456198     2.01166582     0.10770892
H     -0.64643409     2.00173347    -0.70501464
H     -0.56660343     1.88046471     1.05473340
H     -1.02313425    -0.38383527     0.06332573
H      1.71329644    -0.05934085    -1.29345746
H      0.77450470    -1.54357228    -1.22231397
H     -1.08259136    -0.40330577    -2.52625472
H     -0.06585252     1.02226858    -2.69033175
H      1.67203985    -0.34503437    -3.85349316
H      0.61728554    -1.76548886    -3.72596341
H      0.29153473    -0.60984667    -5.72018369
H      1.77884454    -0.09469875     1.31466589
      18
Molecule       9400 -1677.20479873   CC(OCCO)C=O
C      0.05757257     1.32546138    -0.27621070
C      0.08406393    -0.17647085     0.00255916
O      0.74100305    -0.53375688     1.20368874
C      2.15816927    -0.43846801     1.18049300
C      2.66322066    -1.13524117     2.43447760
O      2.27944216    -2.49437616     2.46467568
C     -1.32169534    -0.76219815     0.10705974
O     -2.26042473    -0.38812840    -0.54338816
H      1.05091725     1.70489307    -0.52747340
H     -0.61639763     1.52016892    -1.11368577
H     -0.31376983     1.86321540     0.60092025
H      0.56360937    -0.69774454    -0.84804983
H      2.55257503    -0.94355319     0.28476299
H      2.48894984     0.61032147     1.16323443
H      3.75750359    -1.10594068     2.45319115
H      2.29603174    -0.59041920     3.31878912
H      1.32795904    -2.50142642     2.30938757
H     -1.39802347    -1.59519685     0.84050827
      22
Molecule       9401 -2054.22754794   CCCCC(C)C=O
C      0.09408628     1.56589491     0.05327015
C      0.02533455     0.03645447     0.05710906
C     -1.40814127    -0.50066662    -0.03167201
C     -1.46994816    -2.03310830    -0.02916696
C     -2.90116121    -2.61828605    -0.02038597
C     -3.69790620    -2.28621842    -1.29374616
C     -2.80052742    -4.12399269     0.12303940
O     -3.16649501    -4.76198633     1.07590753
H      1.12781270     1.91897616     0.11949658
H     -0.34094414     1.98011765    -0.86313302
H     -0.45712265     1.98917684     0.90032509
H      0.61240341    -0.35956176    -0.78212806
H      0.50074429    -0.35046208     0.96795796
H     -1.99429414    -0.11298805     0.81284321
H     -1.88074427    -0.10452240    -0.93904882
H     -0.92597356    -2.42268889    -0.90136340
H     -0.93677112    -2.40513429     0.85538181
H     -3.43620428    -2.25180738     0.86295940
H     -4.69885595    -2.72725571    -1.25790182
H     -3.81529103    -1.20690777    -1.41639941
H     -3.19131379    -2.67182436    -2.18620000
H     -2.33120706    -4.62904759    -0.75707219
      20
Molecule       9402 -1871.61601736   CCCCC(O)C=O
C     -0.05468403     1.56429774     0.09157203
C     -0.03674035     0.03553313     0.00850802
C      0.71031512    -0.48684648    -1.22282945
C      0.73196820    -2.01588202    -1.31019304
C      1.53943343    -2.52089226    -2.52031615
O      2.87624435    -2.10205211    -2.46180981
C      1.46606737    -4.03005785    -2.61173078
O      2.45770313    -4.71953743    -2.61305223
H      0.96243629     1.96882085     0.13571097
H     -0.54584837     2.00281050    -0.78426984
H     -0.59018085     1.90994442     0.98123979
H      0.42870077    -0.37532328     0.91417423
H     -1.06743110    -0.34402470    -0.00072127
H      0.24704466    -0.07970119    -2.13269709
H      1.74369327    -0.12258135    -1.21367597
H      1.17810154    -2.43536712    -0.39934473
H     -0.29374811    -2.40397167    -1.37662273
H      1.05729523    -2.13102765    -3.43754081
H      3.40545847    -2.91460516    -2.49672514
H      0.44940331    -4.47047818    -2.67156185
      21
Molecule       9403 -1947.33632997   CCCCN(C)C=O
C      0.06004862     1.55186508    -0.10812561
C     -0.00308803     0.02851241     0.03150344
C     -1.43213049    -0.52040208    -0.03820468
C     -1.48092585    -2.04814263     0.10501339
N     -2.81946064    -2.61128957     0.05346735
C     -3.52106577    -2.64980871    -1.21798876
C     -3.41980249    -3.11668189     1.16867604
O     -4.53372043    -3.59552370     1.22051941
H      1.09087431     1.91442943    -0.05089811
H     -0.35571720     1.87915324    -1.06743364
H     -0.51187729     2.04541468     0.68511952
H      0.60372055    -0.43752332    -0.75617314
H      0.45512353    -0.27126362     0.98347043
H     -2.04561920    -0.07181151     0.75350312
H     -1.88897656    -0.22297501    -0.99032467
H     -0.86952439    -2.51266735    -0.68166151
H     -1.03423959    -2.33799755     1.06299565
H     -2.90828566    -3.15064602    -1.97715681
H     -4.44678784    -3.20558344    -1.06811861
H     -3.76448269    -1.64396704    -1.57854371
H     -2.75714821    -3.04447077     2.05411164
      20
Molecule       9404 -1864.92488389   CCCOC(C)C=O
C      0.11543228     1.50079295    -0.13990534
C      0.00113011    -0.01056605     0.07252825
C     -1.42247087    -0.51741536    -0.11449396
O     -1.43175182    -1.91765240     0.09702524
C     -2.70943078    -2.51762995     0.12675020
C     -3.37439851    -2.66896804    -1.24187196
C     -2.51532530    -3.86569875     0.81635615
O     -3.28368732    -4.78699904     0.73358201
H      1.14603049     1.83894813    -0.00046024
H     -0.19340502     1.78728910    -1.15127604
H     -0.51319569     2.05312824     0.56732676
H      0.65386793    -0.54363694    -0.62814872
H      0.33712135    -0.28131702     1.07994383
H     -2.10383065    -0.02500015     0.60094761
H     -1.78183899    -0.27046412    -1.12584879
H     -3.37759463    -1.93674910     0.79253021
H     -4.25933199    -3.30174456    -1.14062926
H     -3.67747127    -1.70255267    -1.65171457
H     -2.68360169    -3.14715059    -1.94241531
H     -1.58805151    -3.91263851     1.42825966
      20
Molecule       9405 -1865.56682608   CCOCC(C)C=O
C     -0.04271878     1.44717082    -0.01632337
C     -0.07467437    -0.06069010     0.16634203
O     -1.40610444    -0.50705082     0.00268380
C     -1.54801804    -1.90305825     0.15240155
C     -3.01602606    -2.25630314    -0.06433931
C     -3.51746165    -1.89436679    -1.47459654
C     -3.28800530    -3.71619461     0.22495461
O     -2.46261159    -4.52057573     0.57786703
H      0.97705231     1.82440439     0.10470837
H     -0.39797120     1.72057501    -1.01401749
H     -0.68420313     1.93697712     0.72181410
H      0.58358331    -0.55466385    -0.56828077
H      0.29757827    -0.33841497     1.16687690
H     -0.91901538    -2.44201735    -0.57533145
H     -1.22398578    -2.22702078     1.15302172
H     -3.61910731    -1.68425924     0.65828097
H     -4.58105928    -2.12524160    -1.59124309
H     -3.37055207    -0.82790122    -1.65268725
H     -2.96329759    -2.44885733    -2.23972938
H     -4.35150887    -4.01756862     0.07587921
      18
Molecule       9406 -1679.14003793   CCOCC(O)C=O
C      0.05708017     1.23693865    -0.21106985
C     -0.45244176    -0.18335302    -0.44543556
O      0.20419912    -0.85690013    -1.50895490
C      1.51528494    -1.28660756    -1.22112499
C      1.98907103    -2.15267552    -2.40019041
O      3.34686592    -2.45824173    -2.25922638
C      1.16418824    -3.42003836    -2.50212115
O      1.68719292    -4.50996846    -2.49175904
H      1.09707502     1.24894173     0.12818306
H     -0.01238862     1.82475537    -1.13106028
H     -0.54818731     1.72679805     0.55854167
H     -0.37162005    -0.77644822     0.47968885
H     -1.50920645    -0.15920296    -0.72997906
H      2.22037279    -0.45090077    -1.11335027
H      1.54843676    -1.87295744    -0.28797688
H      1.79991386    -1.57312472    -3.32117928
H      3.39739794    -3.42717474    -2.29488507
H      0.06943858    -3.28973839    -2.57826460
      19
Molecule       9407 -1757.38795868   CN(CCCO)C=O
C     -0.20829949     1.40409923     0.04153039
N      0.00168704    -0.03140075    -0.03632642
C     -0.01808787    -0.81475705     1.18625978
C     -1.41144213    -0.95621653     1.81310983
C     -1.39127889    -1.80828047     3.07608716
O     -2.71066066    -1.84199799     3.59359307
C      0.23709882    -0.61350314    -1.24740937
O      0.27040519    -0.03968712    -2.31574943
H      0.49694517     1.85574928     0.74963544
H     -0.04288097     1.81615637    -0.95399404
H     -1.22673331     1.64816223     0.36365086
H      0.38193862    -1.80754463     0.95004127
H      0.67194036    -0.36003761     1.91158522
H     -1.81865519     0.02753451     2.07001442
H     -2.09691559    -1.40610091     1.08648434
H     -1.02847306    -2.82192201     2.83724803
H     -0.68616738    -1.37665058     3.80625793
H     -2.71064344    -2.38519506     4.38710021
H      0.40389546    -1.70462834    -1.14784007
      20
Molecule       9408 -1859.95438139   COCCC(C)C=O
C      0.07562518     1.37651747     0.07855697
O      0.02819496    -0.02984750     0.06908430
C     -1.28566837    -0.53521703    -0.01327922
C     -1.20134947    -2.05791620    -0.01894579
C     -2.57460044    -2.76149774    -0.01279653
C     -3.38766970    -2.51897430    -1.29818115
C     -2.34855731    -4.25330051     0.14698779
O     -2.73047859    -4.92102633     1.07210402
H      1.12670513     1.66817593     0.14184592
H     -0.35824253     1.80748003    -0.83802582
H     -0.46284043     1.79861001     0.94211238
H     -1.88733083    -0.18962960     0.84595058
H     -1.77986610    -0.15923983    -0.92437515
H     -0.61993448    -2.37562578    -0.89347858
H     -0.63026756    -2.36115916     0.86603536
H     -3.15175329    -2.43680373     0.86027670
H     -3.60674470    -1.45733522    -1.43641774
H     -2.83829880    -2.86469206    -2.18134501
H     -4.34224198    -3.05285843    -1.26383161
H     -1.77575980    -4.71385552    -0.69472456
      18
Molecule       9409 -1677.49470811   COCCC(O)C=O
C     -0.03637499     1.37153195     0.08100571
O     -0.08424244    -0.03143065    -0.02085411
C      0.67276173    -0.52720464    -1.10221851
C      0.59693197    -2.04847293    -1.07440319
C      1.37827856    -2.67849920    -2.23853336
O      2.73551715    -2.32828546    -2.20305439
C      1.22371137    -4.18539157    -2.22098046
O      2.17952950    -4.92177458    -2.18237775
H      0.99247967     1.73563856     0.22959113
H     -0.44529335     1.86162102    -0.81719086
H     -0.64119766     1.65815874     0.94474451
H      0.27736321    -0.14346657    -2.06017820
H      1.72208217    -0.20383206    -1.02986855
H      1.00513935    -2.41100052    -0.12463093
H     -0.45483715    -2.35546234    -1.12435100
H      0.92042930    -2.33383442    -3.18616267
H      3.22167882    -3.16815285    -2.18772403
H      0.18535025    -4.57463438    -2.24361769
      19
Molecule       9410 -1753.43653155   COCCN(C)C=O
C     -0.03403232     1.38419837     0.12990821
O     -0.00771108    -0.01977417     0.02028501
C     -1.28656989    -0.60523073     0.02882209
C     -1.10635841    -2.12258657     0.01487282
N     -0.49289201    -2.65225231     1.21680031
C     -1.31052006    -2.84317868     2.40123126
C      0.85650348    -2.85429448     1.28536748
O      1.46356673    -3.21948374     2.27025952
H      1.00179900     1.73075830     0.12176743
H     -0.57243849     1.84959996    -0.71062382
H     -0.51147705     1.71026605     1.06703110
H     -1.85648655    -0.28856214     0.91861714
H     -1.86969823    -0.29859516    -0.85679209
H     -2.08126293    -2.60217913    -0.13439404
H     -0.47679719    -2.38278982    -0.84232165
H     -2.13941038    -3.52927491     2.19021491
H     -0.67203210    -3.26619721     3.17682833
H     -1.72909133    -1.89672421     2.76484173
H      1.34686850    -2.65668049     0.31414519
      18
Molecule       9411 -1681.90609967   OCCCC(O)C=O
O     -0.01579596     1.44890202    -0.01446075
C      0.05319860     0.03187427    -0.00779617
C     -1.37241767    -0.50373212    -0.01678841
C     -1.42797465    -2.03277044     0.01834723
C     -2.87228474    -2.55975317    -0.07092884
O     -3.49222649    -2.16712673    -1.26469396
C     -2.89263333    -4.06814389     0.06064786
O     -3.37901189    -4.77690779    -0.78738711
H      0.88119641     1.79449261    -0.03528020
H      0.59690872    -0.34674126    -0.88913244
H      0.58689218    -0.33707061     0.88458748
H     -1.90701500    -0.08881566     0.84675761
H     -1.88490370    -0.14125319    -0.91282080
H     -0.85907764    -2.45101217    -0.82203743
H     -0.96660128    -2.40872971     0.94186011
H     -3.43232224    -2.16512273     0.79856676
H     -3.77554276    -2.98934403    -1.69501486
H     -2.43163906    -4.48835823     0.97834967
      22
Molecule       9412 -1984.14038784   CC(CO)CCCO
C     -0.06945107     1.58895856    -0.09575429
C      0.02492113     0.05952558    -0.01961442
C      0.72438923    -0.50106048    -1.25968451
O     -0.03854345    -0.15496325    -2.40728951
C      0.73626598    -0.43698276     1.25120559
C      0.01349199    -0.09414370     2.55809048
C      0.69867552    -0.69133902     3.78031843
O     -0.03704511    -0.30159076     4.93067039
H      0.92671252     2.04369675    -0.02203206
H     -0.50870058     1.89225595    -1.04855769
H     -0.68390194     1.99900378     0.71027703
H     -0.99506227    -0.35024832    -0.02528671
H      1.74571605    -0.08828977    -1.32312345
H      0.81804612    -1.59522368    -1.16675187
H      0.44408668    -0.44088749    -3.18777357
H      0.85351865    -1.52801684     1.18728330
H      1.75488752    -0.02294989     1.27774456
H     -0.04529274     0.99043836     2.69843983
H     -1.01951691    -0.46225925     2.52514166
H      0.73808185    -1.78936781     3.68573613
H      1.74063226    -0.33389795     3.83403991
H      0.39298483    -0.67703879     5.70430000
      20
Molecule       9413 -1799.01505433   CC(CO)OCCO
C      0.00095167     1.58294408     0.09451397
C     -0.00841835     0.05865347    -0.00908968
C      0.76540301    -0.45603956    -1.22569224
O      2.14128418    -0.13614884    -1.14715492
O      0.63486329    -0.53759961     1.12369406
C     -0.18885034    -0.74511724     2.25954746
C      0.73360926    -1.10858165     3.41207968
O      1.63546197    -0.05929536     3.70147773
H      1.02930037     1.94919953     0.04282209
H     -0.56531748     2.02535612    -0.73146192
H     -0.45009808     1.92332519     1.03074288
H     -1.04265253    -0.31296289    -0.07371535
H      0.61238386    -1.54293541    -1.30906530
H      0.38127457     0.01116831    -2.13835941
H      2.44738280    -0.50041618    -0.30860104
H     -0.74424864     0.16993656     2.51069842
H     -0.91577164    -1.55104741     2.06968372
H      0.14208879    -1.28764035     4.31590514
H      1.26445765    -2.04228455     3.16534267
H      2.01221152     0.20310369     2.85355183
      24
Molecule       9414 -2172.18991547   CCC(C)CCCO
C      0.00395961     1.53506668    -0.14500569
C      0.01354213     0.01350632     0.03409525
C      0.68887846    -0.48771478     1.32565261
C     -0.06269125    -0.02293633     2.58169653
C      0.83861101    -2.02081405     1.27991043
C      1.68262740    -2.62498849     2.40734471
C      1.90471525    -4.12191828     2.23371801
O      2.67603608    -4.58332588     3.33358986
H      1.02019078     1.94375986    -0.10408616
H     -0.42405621     1.81063640    -1.11412473
H     -0.58664924     2.03855827     0.62632043
H     -1.01734555    -0.36638088     0.00000857
H      0.52884166    -0.43778670    -0.82371585
H      1.70177100    -0.05746959     1.35750251
H     -1.08113014    -0.43105038     2.59726756
H      0.43904257    -0.34704220     3.49766244
H     -0.14138827     1.06695137     2.62557914
H     -0.16215497    -2.47720563     1.28502653
H      1.28964798    -2.29535661     0.31626738
H      2.66250752    -2.13278804     2.45040777
H      1.20988797    -2.46558021     3.38244339
H      0.93178283    -4.63890091     2.18534849
H      2.42022184    -4.31319997     1.27784249
H      2.81867034    -5.52796295     3.22523646
      24
Molecule       9415 -2167.60156623   CCC(C)CCOC
C     -0.17806902     1.50650708     0.09433037
C      0.02095748    -0.00788121    -0.02368000
C      0.81811754    -0.46655352    -1.26080818
C      2.26737242     0.04373625    -1.22921438
C      0.74914680    -1.99929909    -1.38502824
C      1.32012338    -2.56270187    -2.68116283
O      1.05566954    -3.95021055    -2.71387694
C      1.56208138    -4.57710635    -3.86529562
H      0.76811951     2.03945533     0.22858643
H     -0.66340289     1.91210577    -0.80088470
H     -0.81246859     1.74954528     0.95260865
H      0.51867591    -0.38486451     0.88068022
H     -0.96381448    -0.49146260    -0.04883311
H      0.32611790    -0.03586229    -2.14674015
H      2.81782970    -0.23475464    -2.13259567
H      2.31019804     1.13362686    -1.15031626
H      2.80630979    -0.37414951    -0.36990925
H      1.26971040    -2.46556492    -0.53830729
H     -0.29668575    -2.32265076    -1.32156531
H      0.85634029    -2.06508969    -3.55219439
H      2.40607102    -2.38629674    -2.75285887
H      1.12181865    -4.16217747    -4.78670082
H      2.65749836    -4.47918738    -3.93903946
H      1.30772844    -5.63819519    -3.80142137
      22
Molecule       9416 -1987.11541023   CCC(C)OCCO
C      0.01123134     1.59035155     0.12314858
C     -0.04782852     0.06165132     0.09655653
C     -1.47006462    -0.49835229     0.02961070
C     -1.48228108    -2.01460973    -0.17901174
O     -2.11918502    -0.14122522     1.24960069
C     -3.53429805    -0.13278177     1.21405761
C     -4.00261314     0.42083299     2.55183447
O     -3.49699445     1.71987819     2.78435138
H      1.04350359     1.94407854     0.20274845
H     -0.41817038     2.01888292    -0.78933155
H     -0.54874746     1.99065661     0.97236599
H      0.51134670    -0.31780568    -0.76694867
H      0.43673672    -0.35150738     0.99008812
H     -2.00393137    -0.01466048    -0.80650348
H     -2.50152177    -2.41022352    -0.20745734
H     -0.99939535    -2.27462541    -1.12628897
H     -0.94401873    -2.51405472     0.63292910
H     -3.88918363     0.51212035     0.39432990
H     -3.94650611    -1.14213259     1.06026393
H     -5.09541961     0.49087260     2.55874129
H     -3.70417918    -0.27642934     3.35124354
H     -2.54799669     1.65845122     2.62502925
      22
Molecule       9417 -1988.13511312   CCC(O)CCCO
C      0.03181144     1.56901947    -0.06421584
C     -0.00476920     0.04099763     0.01048475
C     -1.42852835    -0.53052458     0.02569149
O     -2.16951761    -0.11117497    -1.12084779
C     -1.44159703    -2.05761971     0.17495157
C     -2.85166354    -2.64569064     0.26991116
C     -2.85617420    -4.16579547     0.35019932
O     -4.20608756    -4.59716075     0.43879016
H      1.05908793     1.93943058    -0.13234331
H     -0.52349683     1.92474680    -0.93592195
H     -0.42680961     2.01656704     0.82449735
H      0.53442728    -0.38937143    -0.84681544
H      0.52517298    -0.30645665     0.90633512
H     -1.97610618    -0.09002268     0.87014740
H     -1.72752382    -0.47204073    -1.89823476
H     -0.90857150    -2.49708236    -0.68277352
H     -0.85828803    -2.32955558     1.06475501
H     -3.36385176    -2.24935836     1.15538007
H     -3.44098574    -2.33076777    -0.59677207
H     -2.36124773    -4.58726036    -0.54111685
H     -2.27491597    -4.49638894     1.22748157
H     -4.21188717    -5.55680786     0.49770755
      22
Molecule       9418 -1983.85047846   CCC(O)CCOC
C      0.01353000     1.54115535     0.12238617
C     -0.00164308     0.01608169    -0.00121703
C      0.71065596    -0.49513820    -1.25992767
O      2.06663758    -0.04499545    -1.31275750
C      0.62143266    -2.01854074    -1.39776506
C      1.26151655    -2.53983532    -2.67765665
O      1.14796091    -3.94762382    -2.69285704
C      1.72390443    -4.52800548    -3.83665992
H      1.03863685     1.91952936     0.09413720
H     -0.53375435     2.00773917    -0.70422446
H     -0.45116594     1.86835580     1.05725340
H      0.47832237    -0.43717250     0.87886579
H     -1.03463358    -0.35346695    -0.00615701
H      0.24464734    -0.02954976    -2.13938848
H      2.52593852    -0.42557903    -0.55497994
H      1.11020557    -2.49564461    -0.53687172
H     -0.42917250    -2.33022267    -1.37112609
H      0.75932810    -2.10475224    -3.56009328
H      2.31734318    -2.23213553    -2.72667118
H      1.23818422    -4.17976407    -4.76268134
H      2.80008319    -4.30347359    -3.91333047
H      1.59448151    -5.61043160    -3.75751163
      26
Molecule       9419 -2361.47940182   CCCCC(C)CC
C      0.13309687     1.56856904     0.09330902
C      0.03957794     0.04072782     0.06268833
C     -1.39990522    -0.47532926    -0.04976553
C     -1.48856019    -2.00593184    -0.07898955
C     -2.91557921    -2.58742390    -0.07431548
C     -3.69320423    -2.20911336    -1.34371906
C     -2.86236781    -4.11416280     0.13097064
C     -4.21824135    -4.78530682     0.37310976
H      1.17114354     1.90524015     0.17903328
H     -0.28518248     2.00973933    -0.81843433
H     -0.42201895     1.98212924     0.94282617
H      0.62903140    -0.34581170    -0.77946395
H      0.50188399    -0.37323969     0.96877974
H     -1.98701562    -0.09361025     0.79786382
H     -1.85875854    -0.05036683    -0.95141606
H     -0.95066853    -2.38457084    -0.96071532
H     -0.94967996    -2.40121714     0.79311427
H     -3.44619290    -2.15694739     0.78927853
H     -4.71500321    -2.59860958    -1.32418651
H     -3.76423618    -1.12489256    -1.46805972
H     -3.19948014    -2.61480859    -2.23572603
H     -2.37567361    -4.57443911    -0.74051966
H     -2.20819121    -4.32538766     0.98674617
H     -4.09311430    -5.85253612     0.58233343
H     -4.73231853    -4.33816452     1.23179156
H     -4.88284449    -4.69940357    -0.49192282
      24
Molecule       9420 -2173.50956788   CCCCC(C)CO
C     -0.02000258     1.56289180    -0.11225964
C      0.03222342     0.03446194    -0.03989858
C      0.68766121    -0.48698115     1.24405717
C      0.73851705    -2.01780857     1.31475401
C      1.46721269    -2.58417132     2.54583338
C      0.76841167    -2.24122253     3.86823169
C      1.63482874    -4.09820279     2.40181775
O      2.43916538    -4.57177663     3.47366812
H      0.98576874     1.99571401    -0.06915391
H     -0.48953454     1.90468363    -1.04009251
H     -0.59309060     1.97971481     0.72357714
H     -0.98546686    -0.37116172    -0.11687026
H      0.57856005    -0.35560658    -0.90910649
H      1.70867199    -0.08648276     1.31752769
H      0.14288133    -0.08838348     2.10900577
H     -0.28684633    -2.41507700     1.28826554
H      1.23139676    -2.39257235     0.40665504
H      2.48137638    -2.16030498     2.57149365
H     -0.27366900    -2.58549702     3.85719182
H      1.27639937    -2.73122705     4.70172801
H      0.76164516    -1.16428378     4.05749084
H      0.64210103    -4.57976725     2.40855578
H      2.10309445    -4.32589898     1.43059932
H      2.47629158    -5.53080874     3.42145302
      24
Molecule       9421 -2171.23233602   CCCCC(C)OC
C      0.08777196     1.57668988     0.01074112
C      0.03213770     0.04673482     0.03310913
C     -1.39713036    -0.50337118    -0.01324323
C     -1.45820375    -2.03353897     0.00606224
C     -2.88143086    -2.59418696    -0.00491920
C     -2.89570441    -4.12245598    -0.10564623
O     -3.51103465    -2.14119452     1.19021860
C     -4.91705503    -2.18253866     1.17343969
H      1.11912358     1.94172194     0.04753512
H     -0.37432546     1.97627733    -0.89906946
H     -0.44781756     2.00369477     0.86594336
H      0.60508607    -0.35285464    -0.81470456
H      0.53307633    -0.32466974     0.93705928
H     -1.97107215    -0.11716799     0.83640600
H     -1.89872454    -0.13118020    -0.91824112
H     -0.91853687    -2.44044590    -0.85868719
H     -0.94899237    -2.41430991     0.90139680
H     -3.42297725    -2.17318786    -0.87102990
H     -3.91502732    -4.51922291    -0.10934226
H     -2.41020606    -4.45029009    -1.03039838
H     -2.36045051    -4.56271549     0.74177743
H     -5.26427828    -1.72544988     2.10392952
H     -5.33146686    -1.61411318     0.32541979
H     -5.31403653    -3.20729633     1.12380337
      24
Molecule       9422 -2177.63418762   CCCCC(O)CC
C     -0.01005210     1.58456962     0.10028340
C      0.01031420     0.05508184     0.03013212
C      0.69148044    -0.47909425    -1.23385876
C      0.71278841    -2.00845328    -1.31644296
C      1.45199708    -2.54846433    -2.54704250
O      2.80270819    -2.08255988    -2.59101750
C      1.38710395    -4.07830559    -2.64408051
C      2.05772581    -4.63349375    -3.90264042
H      1.00613350     1.99408764     0.08536242
H     -0.54878175     2.01231368    -0.75265418
H     -0.49878378     1.93812002     1.01368984
H      0.52327838    -0.34508807     0.91521280
H     -1.01807351    -0.32761021     0.08034477
H      0.17909239    -0.07774524    -2.11959347
H      1.72125638    -0.10726195    -1.28847776
H      1.18697621    -2.42227440    -0.41259355
H     -0.31442289    -2.39695654    -1.32183481
H      0.99536990    -2.11930005    -3.44970614
H      3.25227801    -2.43177403    -1.81262376
H      1.86120522    -4.50492595    -1.74739125
H      0.33555058    -4.38982896    -2.60707941
H      1.54474364    -4.28634922    -4.80644626
H      3.09634939    -4.29844657    -3.96427728
H      2.04479852    -5.72756083    -3.91077824
      22
Molecule       9423 -1990.61189299   CCCCC(O)CO
C     -0.02663140     1.58511678    -0.04618330
C     -0.01680858     0.05405539    -0.04718946
C     -1.41936200    -0.55416187     0.05176142
C     -1.42005145    -2.08682729     0.05394083
C     -2.81907860    -2.70013480     0.08615994
O     -3.61179010    -2.30746887    -1.04484504
C     -2.80879444    -4.22875434     0.16765829
O     -4.12011446    -4.74681309     0.12583673
H      0.98650294     1.99215503    -0.12140861
H     -0.60722659     1.97703015    -0.88869983
H     -0.47572798     1.97713324     0.87312177
H      0.47205942    -0.30869148    -0.96147368
H      0.59779123    -0.30960871     0.78720769
H     -1.90957658    -0.19342749     0.96646524
H     -2.03818441    -0.19835354    -0.78067838
H     -0.88979257    -2.46017862    -0.83610143
H     -0.85427178    -2.45965858     0.91829750
H     -3.37725589    -2.31426283     0.94802180
H     -3.10168680    -2.50894523    -1.83900831
H     -2.19025602    -4.62732817    -0.65894792
H     -2.34968257    -4.55934435     1.10608011
H     -4.58445099    -4.20097455    -0.52277540
      24
Molecule       9424 -2174.46965737   CCCOC(C)CC
C     -0.00760251     1.51245666     0.08733713
C     -0.07701811    -0.00363317    -0.10998376
C      0.83429227    -0.48854688    -1.23060516
O      0.70286544    -1.88980234    -1.34122018
C      1.39175089    -2.48881838    -2.43348274
C      2.89091689    -2.62378290    -2.15027533
C      0.73196601    -3.84726194    -2.68212188
C     -0.74398537    -3.74436083    -3.07200416
H      1.00757866     1.83682570     0.34186555
H     -0.30758477     2.04784241    -0.82043936
H     -0.67017248     1.83485976     0.89573949
H      0.20423344    -0.52088843     0.81454490
H     -1.10361591    -0.31174849    -0.33923762
H      0.55868568    -0.00318575    -2.18336278
H      1.87610046    -0.19941169    -1.01459022
H      1.25191290    -1.85817132    -3.32965908
H      3.40263480    -3.08414657    -3.00159072
H      3.35808079    -1.65150142    -1.96990748
H      3.05450357    -3.25069932    -1.26772298
H      1.29560602    -4.36657295    -3.46654029
H      0.83689071    -4.44711360    -1.76931639
H     -1.30680920    -3.21694082    -2.29818227
H     -0.86774018    -3.19473822    -4.01227298
H     -1.18768238    -4.73561244    -3.20606147
      22
Molecule       9425 -1986.99555592   CCCOC(C)CO
C     -0.14335428     1.39690067    -0.04657270
C      0.16612278    -0.10183100    -0.02584619
C      0.64191338    -0.57911068     1.34043424
O      0.89345883    -1.96825864     1.26751111
C      1.50629099    -2.56138479     2.41073671
C      0.54062201    -2.68891431     3.59071488
C      1.99369172    -3.92407873     1.91063246
O      0.92667617    -4.70266753     1.40379139
H      0.74176323     1.99165419     0.20493097
H     -0.48462038     1.71361271    -1.03619113
H     -0.92921821     1.65253046     0.67275978
H     -0.72525675    -0.67671958    -0.30300828
H      0.93656620    -0.34316647    -0.76702955
H      1.56161582    -0.04457539     1.63388970
H     -0.12038665    -0.35242569     2.10243558
H      2.38211934    -1.95995250     2.70755470
H     -0.28694066    -3.35037681     3.32299741
H      1.05908624    -3.11719026     4.45468131
H      0.13786746    -1.71889306     3.89375905
H      2.76781896    -3.76086782     1.14499635
H      2.44290778    -4.48963092     2.73359368
H      0.46769711    -4.13038126     0.77692678
      24
Molecule       9426 -2172.38758095   CCOCC(C)CC
C     -0.04072726     1.50693260    -0.00792386
C     -0.01373684    -0.01236312     0.00629168
O     -1.34255025    -0.48760056     0.01718701
C     -1.43691858    -1.89601939     0.02549280
C     -2.90986718    -2.30692537    -0.01370670
C     -3.58611992    -1.78066062    -1.28655148
C     -3.02916151    -3.83345915     0.14239554
C     -4.46488682    -4.34652973     0.29285547
H      0.97742105     1.90752208    -0.01587453
H     -0.56510754     1.87268715    -0.89542320
H     -0.55809457     1.88953335     0.87650349
H      0.52173247    -0.39794984    -0.87845848
H      0.53026190    -0.38077967     0.89327299
H     -0.90242216    -2.31984301    -0.84443586
H     -0.95224520    -2.30332675     0.92987585
H     -3.39188841    -1.83399799     0.85380798
H     -3.41108780    -0.70778655    -1.39200386
H     -3.18051427    -2.27856182    -2.17646340
H     -4.66606642    -1.95107283    -1.27172148
H     -2.55719757    -4.32053348    -0.72247891
H     -2.44827018    -4.14537108     1.02032058
H     -4.47733658    -5.42853427     0.45739774
H     -4.96511159    -3.87503023     1.14634786
H     -5.06617937    -4.14313805    -0.59815555
      22
Molecule       9427 -1983.56809920   CCOCC(C)CO
C     -0.08822010     1.49541969     0.01490368
C     -0.03534867    -0.02312230     0.01064537
O     -1.35655293    -0.52030183     0.01382614
C     -1.42628304    -1.92905968     0.00990004
C     -2.89422727    -2.35236993    -0.03226811
C     -3.59291454    -1.85316907    -1.30157832
C     -3.00621270    -3.86976902     0.11555023
O     -4.38239578    -4.20559955     0.21693434
H      0.92305752     1.91305665     0.01233610
H     -0.61851157     1.86278738    -0.86832418
H     -0.61223313     1.85822574     0.90369175
H      0.50714089    -0.38915900    -0.87808030
H      0.51320344    -0.39343712     0.89401243
H     -0.88633046    -2.33537942    -0.86498548
H     -0.93295607    -2.33627467     0.91018489
H     -3.38751677    -1.90533355     0.84060934
H     -3.12206385    -2.28128330    -2.19583574
H     -4.64419308    -2.14806058    -1.30020176
H     -3.52493156    -0.76568876    -1.37330875
H     -2.54185076    -4.36176740    -0.75607743
H     -2.45460720    -4.19943126     1.01125088
H     -4.45683397    -5.16350876     0.24559725
      22
Molecule       9428 -1980.13624991   CCOCC(C)OC
C      0.70566345     0.98572083    -1.00417689
C     -0.04979060     0.12144679    -0.00894170
O      0.88136359    -0.46878997     0.87456407
C      0.28339491    -1.29299760     1.84864985
C      1.37994695    -1.85346370     2.75321798
C      2.13884821    -0.74840229     3.48783292
O      0.70963359    -2.74353754     3.63381274
C      1.54993030    -3.64773621     4.31011664
H      1.41760435     0.38183875    -1.57402065
H      0.01034155     1.45717531    -1.70508397
H      1.26197757     1.77154916    -0.48516593
H     -0.77785296     0.72744872     0.55668622
H     -0.62396750    -0.66145788    -0.53294828
H     -0.44055581    -0.72570456     2.45786670
H     -0.26100477    -2.12922143     1.38269000
H      2.08410667    -2.41988907     2.12079007
H      2.97360517    -1.14671944     4.07130701
H      2.53705600    -0.03526896     2.76218813
H      1.46388992    -0.21746016     4.16760257
H      2.16371313    -4.23491614     3.60854227
H      2.22418143    -3.14979093     5.02182873
H      0.90428248    -4.33121139     4.86771516
      22
Molecule       9429 -1986.68682126   CCOCC(O)CC
C      0.94606245     1.00881796    -0.49385989
C      0.02760661    -0.00327934     0.16943412
O      0.75179889    -0.67867748     1.17778156
C     -0.01007678    -1.64183356     1.86821649
C      0.86265332    -2.30021728     2.93942663
O      0.05727473    -3.15291558     3.74892591
C      2.07190954    -3.02840178     2.34828962
C      3.01269710    -3.59496847     3.41362870
H      1.81011659     0.50846068    -0.94033845
H      0.41240895     1.54953468    -1.28118243
H      1.31124291     1.73352846     0.23932993
H     -0.85145375     0.49919604     0.60722858
H     -0.35321292    -0.72605586    -0.57232523
H     -0.88618616    -1.18289082     2.35332962
H     -0.38825133    -2.41321267     1.17036287
H      1.21288807    -1.51377268     3.61911221
H     -0.19858238    -3.90968216     3.20929888
H      1.70366662    -3.83973823     1.70094563
H      2.60129030    -2.33057215     1.69153561
H      3.83322023    -4.15865301     2.95960017
H      3.45245560    -2.79190208     4.01526284
H      2.47361500    -4.25976445     4.09433364
      20
Molecule       9430 -1801.21259249   CCOCC(O)CO
C      0.22232943     1.48845335    -0.07879821
C      0.10207523    -0.02465013    -0.02453790
O      0.63218514    -0.56431369    -1.22146347
C      0.59366977    -1.97749752    -1.28084530
C      1.32436784    -2.37897602    -2.55507666
O      2.64396693    -1.84590610    -2.54939965
C      1.48244321    -3.88704829    -2.71443129
O      2.20727072    -4.19837495    -3.88564616
H      1.26997211     1.78851707    -0.17378837
H     -0.32820230     1.88752673    -0.93530538
H     -0.18371123     1.93466550     0.83370105
H      0.64734544    -0.42863052     0.84440013
H     -0.95230646    -0.32625465     0.08712933
H      1.09975383    -2.41081503    -0.40264314
H     -0.44621944    -2.34254126    -1.29301150
H      0.76469628    -1.98817811    -3.41986390
H      2.55733430    -0.91721747    -2.30386441
H      1.97752768    -4.29070861    -1.81547319
H      0.50050284    -4.36373343    -2.80426566
H      2.98067890    -3.62137739    -3.87374074
      22
Molecule       9431 -1981.81985782   COC(C)CCCO
C     -0.00912501     1.41692409    -0.09319979
O     -0.02367529     0.02531928     0.11486875
C     -1.30959943    -0.58090445     0.03761518
C     -1.77012524    -0.74459684    -1.41384215
C     -1.20690658    -1.92577228     0.76005121
C     -0.86922225    -1.79264479     2.24700302
C     -0.72617217    -3.13939228     2.94201820
O     -0.43333093    -2.89888286     4.31101367
H      1.01392281     1.75844875     0.08502230
H     -0.29335869     1.69848875    -1.11797502
H     -0.68203870     1.93997945     0.60475733
H     -2.03496839     0.05587493     0.57460835
H     -1.06778602    -1.37826364    -1.96490550
H     -2.76062419    -1.20913379    -1.45262680
H     -1.83674803     0.21847847    -1.92794152
H     -2.15761395    -2.45943831     0.63439749
H     -0.43938220    -2.52495850     0.25229802
H      0.06260237    -1.23138031     2.36175280
H     -1.65128291    -1.21981748     2.76140669
H     -1.65841701    -3.71892005     2.83181335
H      0.07568025    -3.72286320     2.45980224
H     -0.32831118    -3.74826249     4.74910565
      22
Molecule       9432 -1979.67126540   COCCC(C)CO
C     -0.12191725     1.36040071     0.04763823
O     -0.07163036    -0.04299909    -0.01352880
C      0.68839027    -0.51889294    -1.10467130
C      0.69053879    -2.04198931    -1.05565868
C      1.38160225    -2.70968337    -2.25523550
C      2.88253752    -2.39682877    -2.33778263
C      1.14669115    -4.22096909    -2.20884171
O      1.66423241    -4.79622018    -3.40053262
H      0.88069438     1.80320114     0.16412227
H     -0.58177403     1.79494612    -0.85488105
H     -0.72841415     1.63046756     0.91584718
H      0.25249743    -0.16756301    -2.05722293
H      1.71365041    -0.11686744    -1.05397094
H      1.16939022    -2.36131169    -0.12088401
H     -0.35454815    -2.37040516    -0.99915788
H      0.90290693    -2.35054447    -3.17750993
H      3.38753163    -2.67018614    -1.40275454
H      3.34152422    -2.96618555    -3.14882886
H      3.06904562    -1.33443656    -2.51872927
H      1.64159609    -4.64210173    -1.31739021
H      0.06788882    -4.42240850    -2.11169326
H      1.57964329    -5.75143865    -3.33526376
      22
Molecule       9433 -1977.32124244   COCCC(C)OC
C     -0.03281337     1.37923836    -0.08599241
O     -0.02284390    -0.02492345    -0.02855348
C      0.67960740    -0.52195624     1.09196578
C      0.66260282    -2.04360751     1.03040107
C      1.34400574    -2.70184285     2.22919867
C      1.23933911    -4.22863009     2.17336521
O      2.69859869    -2.26039372     2.22468950
C      3.38754245    -2.43944566     3.43893075
H      0.98579811     1.79491851    -0.15017235
H     -0.58839288     1.66869630    -0.98172813
H     -0.52520050     1.82325023     0.79476837
H      1.71644030    -0.15457002     1.09686557
H      0.20501740    -0.17040928     2.02624881
H     -0.37682787    -2.38511873     0.97536055
H      1.16005947    -2.37049765     0.11013202
H      0.86082611    -2.34530819     3.15684962
H      0.18993760    -4.53941002     2.16391752
H      1.72163856    -4.60801885     1.26696655
H      1.71548713    -4.69918593     3.03812872
H      4.36399228    -1.96061548     3.32822682
H      2.85695714    -1.96788491     4.28159224
H      3.54878873    -3.49883119     3.68629085
      20
Molecule       9434 -1796.68197412   COCCC(O)CO
C     -0.07560954     1.38378285     0.07047266
O     -0.02848995    -0.02211189     0.03925410
C      0.69674482    -0.56954986     1.11823591
C      0.67293286    -2.08788560     0.98997781
C      1.39080779    -2.79618515     2.13580873
O      0.80888129    -2.49259350     3.41306159
C      1.43884270    -4.31669745     1.96630361
O      2.05725030    -4.92821576     3.07609122
H      0.93037347     1.82895570     0.00889383
H     -0.65947306     1.71195257    -0.79297209
H     -0.55731695     1.75704625     0.98843708
H      1.73839408    -0.20313263     1.10980408
H      0.25772461    -0.26185571     2.08053740
H     -0.37232348    -2.42350246     0.94196714
H      1.13415505    -2.37393415     0.03738515
H      2.42131050    -2.42987766     2.22068083
H     -0.13560747    -2.68238036     3.35320521
H      0.40898164    -4.69278046     1.81771279
H      2.01544397    -4.58454642     1.07404116
H      1.72798753    -4.44607990     3.84628284
      20
Molecule       9435 -1801.04441995   OCCCC(O)CO
O     -0.12296688     1.46227947    -0.06228811
C      0.00010347     0.04870650    -0.05478886
C     -1.39988138    -0.54204667     0.04109215
C     -1.40060374    -2.07341659     0.05319069
C     -2.80362210    -2.67892212     0.08632432
O     -3.59504748    -2.28314728    -1.04274560
C     -2.79849272    -4.20754079     0.16938994
O     -4.11160035    -4.72050877     0.13287077
H      0.75905157     1.84179068    -0.11219517
H      0.49535189    -0.31370743    -0.97154041
H      0.60993005    -0.29432044     0.79779697
H     -1.87803262    -0.16054087     0.95126012
H     -1.99834426    -0.17725809    -0.79984147
H     -0.87146406    -2.45674240    -0.83323613
H     -0.84079110    -2.44481101     0.92200631
H     -3.35762191    -2.28947085     0.94903505
H     -3.09028486    -2.49057986    -1.83879786
H     -2.18426931    -4.60911428    -0.65910351
H     -2.33737487    -4.53910626     1.10651106
H     -4.57685491    -4.17467232    -0.51506626
      16
Molecule       9436 -1641.49009730   CC1(CCC1=O)C#C
C     -0.25445114     1.63103255     0.12190747
C      0.00234757     0.12726362    -0.02397856
C      0.87272146    -0.34718281    -1.25137858
C      1.84547843    -1.11033023    -0.30563218
C      1.16477216    -0.41994987     0.87947081
O      1.44515978    -0.23968176     2.02465564
C     -1.20555945    -0.66110812     0.14933653
C     -2.19432738    -1.32931839     0.30120020
H      0.67611117     2.19310567    -0.00336215
H     -0.97372694     1.97349284    -0.62740467
H     -0.65650908     1.84937176     1.11433928
H      0.34364304    -0.95292560    -1.98559086
H      1.34673343     0.49951009    -1.75237020
H      1.67009613    -2.19067656    -0.28702046
H      2.91867941    -0.93406889    -0.40836842
H     -3.07110575    -1.91261136     0.43812101
      15
Molecule       9437 -1558.54715071   CC1(CCC1=O)C#N
C     -0.28793536     1.58955740     0.13528379
C      0.01114009     0.09499408    -0.02217935
C      0.88274147    -0.36078738    -1.25317312
C      1.89737365    -1.07579399    -0.31297813
C      1.19289951    -0.42977280     0.88012888
O      1.45623322    -0.24936466     2.02693170
C     -1.18503287    -0.71850225     0.14474319
N     -2.12519612    -1.37978011     0.27610779
H      0.63172554     2.16913544     0.01554717
H     -1.01180443     1.92224700    -0.61342793
H     -0.69435156     1.79154132     1.12916707
H      0.37064465    -0.99644860    -1.97394698
H      1.30986238     0.50039435    -1.76992256
H      1.78134860    -2.16435720    -0.29766336
H      2.95893300    -0.84228878    -0.42084738
      15
Molecule       9438 -1535.31988771   CC1(CNC1=O)C#C
C     -0.05343704     1.53804839     0.01795644
C     -0.05028256     0.00500107    -0.01346785
C      0.75323670    -0.64440408    -1.20011633
N      1.71343615    -1.12432822    -0.20681297
C      1.08147616    -0.61493567     0.89449213
O      1.32486789    -0.62073732     2.06771661
C     -1.36597189    -0.56107258     0.20962081
C     -2.45773711    -1.02742425     0.39922355
H      0.95126609     1.92714988    -0.17365889
H     -0.73752392     1.94037982    -0.73429361
H     -0.37605212     1.88796211     1.00152938
H      0.21871085    -1.43589159    -1.73110504
H      1.16383576     0.07820962    -1.91259231
H      2.57141070    -1.64789996    -0.29584455
H     -3.41998383    -1.44045871     0.57598866
      14
Molecule       9439 -1452.05502876   CC1(CNC1=O)C#N
C     -0.06212231     1.54848290     0.02433975
C     -0.04272935     0.01728006    -0.01470849
C      0.74829342    -0.64381760    -1.19926747
N      1.69999546    -1.14014722    -0.20515359
C      1.08410947    -0.61580882     0.89634740
O      1.32715971    -0.60668733     2.06724694
C     -1.36206000    -0.55520332     0.20353725
N     -2.41255648    -1.00814924     0.37105499
H      0.94197514     1.93928747    -0.16280811
H     -0.74457054     1.95168823    -0.72837231
H     -0.38675328     1.89183077     1.00937138
H      0.20657193    -1.42609042    -1.73634410
H      1.16718515     0.07891505    -1.90581134
H      2.55854851    -1.66249080    -0.29695867
      15
Molecule       9440 -1519.36545946   CC1(COC1=N)C#C
C     -0.09477360     1.54485560     0.10744425
C     -0.02960015     0.01347423     0.01603481
C      0.84223183    -0.55474250    -1.14593838
O      1.82239254    -1.04720604    -0.18449585
C      1.07914175    -0.59930255     0.88353934
N      1.28100348    -0.65774973     2.11576585
C     -1.33750273    -0.60143297     0.16184693
C     -2.42577461    -1.10034075     0.26361269
H      0.90036477     1.97910455    -0.02546852
H     -0.76301747     1.94529217    -0.65978154
H     -0.47236653     1.84065579     1.08863942
H      0.39779999    -1.37481165    -1.71178507
H      1.28348114     0.19064104    -1.81201892
H      2.15732765    -1.13412102     2.33485851
H     -3.38386814    -1.54641101     0.36914002
      14
Molecule       9441 -1435.60298550   CC1(COC1=N)C#N
C     -0.10825876     1.54934866     0.11086026
C     -0.02230141     0.02106788     0.01090730
C      0.84424314    -0.55426335    -1.14949513
O      1.81378602    -1.05982882    -0.18540282
C      1.07525267    -0.60599220     0.88229186
N      1.26162621    -0.65815567     2.11500182
C     -1.33327233    -0.60306212     0.14778915
N     -2.37811597    -1.08916604     0.23222290
H      0.88533668     1.98738507    -0.01500624
H     -0.77418993     1.94975376    -0.65795012
H     -0.49103895     1.83683578     1.09239704
H      0.39611270    -1.36603086    -1.72415890
H      1.29175279     0.19454923    -1.80644738
H      2.12851852    -1.13965591     2.35720816
      14
Molecule       9442 -1470.41909337   CC1(COC1=O)C#C
C     -0.10379093     1.55946916     0.08009837
C     -0.04150737     0.02753208    -0.01200853
C      0.83560225    -0.54741920    -1.15940771
O      1.81731792    -1.02993926    -0.19022616
C      1.08364711    -0.58199197     0.87345925
O      1.33540321    -0.66196035     2.02893833
C     -1.34140522    -0.59423077     0.15453888
C     -2.41964225    -1.10713025     0.28945787
H      0.89017316     1.99515513    -0.05772362
H     -0.77460085     1.95861707    -0.68519577
H     -0.48038970     1.85779254     1.06105268
H      0.40009137    -1.37626129    -1.71781384
H      1.28137261     0.19179371    -1.82787826
H     -3.37039128    -1.56346504     0.41723160
      13
Molecule       9443 -1385.79693144   CC1(COC1=O)C#N
C     -0.11797008     1.55955636     0.08594309
C     -0.03692630     0.03039682    -0.01502721
C      0.83478026    -0.55194028    -1.16049850
O      1.81243805    -1.03649458    -0.18840912
C      1.08362129    -0.58836805     0.87479282
O      1.32741514    -0.65961196     2.03045899
C     -1.34069803    -0.59792177     0.14237186
N     -2.37909320    -1.09238675     0.25547340
H      0.87481365     1.99803804    -0.04590278
H     -0.78745030     1.95996176    -0.67935272
H     -0.49758090     1.84897114     1.06830809
H      0.39879917    -1.37916717    -1.72081348
H      1.28091620     0.18862589    -1.82620148
      15
Molecule       9444 -1515.95055293   CC1(NCC1=O)C#C
C     -0.22660697     1.63679000     0.07322511
C      0.02383831     0.12983050     0.02520618
N      1.21288475    -0.27497808    -0.80409956
C      1.82842698    -1.06611985     0.29465079
C      0.79744347    -0.46384851     1.25305161
O      0.65143104    -0.40378011     2.43229712
C     -1.18150297    -0.63504595    -0.26075528
C     -2.15899185    -1.29025697    -0.51181393
H      0.71002089     2.16097766     0.27760212
H     -0.62202590     1.98635432    -0.88438505
H     -0.95016321     1.87165913     0.85851665
H      0.95391821    -0.83114253    -1.61101628
H      1.72071956    -2.15672992     0.21772291
H      2.87747437    -0.82833995     0.49885567
H     -3.02799993    -1.86171225    -0.72772888
      14
Molecule       9445 -1432.02806406   CC1(NCC1=O)C#N
C     -0.27103794     1.60627153     0.06310451
C      0.04227858     0.11241706     0.02271877
N      1.23545893    -0.27022295    -0.79238283
C      1.86198898    -1.05564381     0.30458793
C      0.82301010    -0.46706271     1.26097795
O      0.67040027    -0.39233846     2.43602355
C     -1.14421856    -0.69423273    -0.27055889
N     -2.05812896    -1.35580448    -0.52722300
H      0.64397170     2.16049455     0.28273812
H     -0.66243035     1.94249552    -0.90062138
H     -1.01407532     1.81421635     0.83760950
H      1.01370960    -0.80622613    -1.62351092
H      1.76405690    -2.14725962     0.22790871
H      2.90798131    -0.80566205     0.50708072
      14
Molecule       9446 -1450.77177190   CC1(OCC1=O)C#C
C     -0.17553897     1.61164742     0.09723572
C     -0.00014898     0.09773730     0.02877791
O      1.12136674    -0.29121608    -0.82542146
C      1.85572564    -0.94040187     0.22978589
C      0.77449599    -0.53404643     1.23070098
O      0.59817407    -0.61156035     2.40337304
C     -1.22518299    -0.60468705    -0.31498341
C     -2.23839008    -1.19666535    -0.57527311
H      0.76712458     2.08964821     0.37616085
H     -0.49036844     1.99137562    -0.87814279
H     -0.93898715     1.86430815     0.83763665
H      1.95396175    -2.02352683     0.08153549
H      2.84783186    -0.50432474     0.39844091
H     -3.13327159    -1.71808438    -0.81186693
      13
Molecule       9447 -1365.85342549   CC1(OCC1=O)C#N
C     -0.20442743     1.60523702     0.09564655
C      0.01461601     0.09905936     0.03031562
O      1.12423059    -0.28556881    -0.81854840
C      1.86346559    -0.94302416     0.23469635
C      0.78710178    -0.53440448     1.23938991
O      0.61108313    -0.59697734     2.41046944
C     -1.20769846    -0.62883513    -0.32243889
N     -2.16963617    -1.21445634    -0.58262310
H      0.72336119     2.10083775     0.39096999
H     -0.51205096     1.98075290    -0.88345878
H     -0.98404151     1.83751361     0.82587963
H      1.95295127    -2.02541774     0.08109364
H      2.85705810    -0.50958021     0.39517573
      14
Molecule       9448 -1375.32379840   NC1(CNC1=N)C#N
N      0.15674048     1.50034610     0.14225355
C      0.02196562     0.06316326     0.00366637
C     -1.45147415    -0.46653508    -0.13708272
N     -1.01314468    -1.18075508    -1.34406089
C      0.23592694    -0.58325383    -1.40048161
N      1.19312671    -0.46428306    -2.21113969
C      0.77653411    -0.61596689     1.05632037
N      1.37387558    -1.16159373     1.88090811
H      1.14332578     1.74425965     0.16691417
H     -0.22473172     1.94982389    -0.68610910
H     -1.81939149    -1.10771182     0.66634466
H     -2.15217423     0.35652645    -0.31447114
H     -1.58761173    -1.47237523    -2.12114268
H      1.02030433    -0.93643549    -3.09968916
      14
Molecule       9449 -1411.26314822   NC1(CNC1=O)C#C
N     -0.03384595     1.48841941     0.12396613
C      0.00843711     0.03487590     0.04802511
C     -1.40485015    -0.64869693    -0.04963555
N     -0.98142473    -1.20997562    -1.33347484
C      0.25174029    -0.61644465    -1.38098342
O      1.12177624    -0.57453435    -2.20519804
C      0.87687849    -0.51681343     1.07141184
C      1.61488592    -0.98463483     1.89624604
H      0.91537486     1.84778864     0.16347797
H     -0.45062457     1.86393935    -0.72450160
H     -1.62081674    -1.38896560     0.72397554
H     -2.21963089     0.07873249    -0.11743992
H     -1.47646234    -1.76251212    -2.01715140
H      2.26755143    -1.39558776     2.62650338
      14
Molecule       9450 -1395.60490444   NC1(COC1=N)C#C
N      0.06778461     1.49520112     0.09866600
C      0.03010763     0.04271922     0.01452462
C     -1.39679141    -0.56528183    -0.14957749
O     -1.00768324    -1.17432557    -1.41697559
C      0.25131805    -0.62020791    -1.36514614
N      1.19210207    -0.61699612    -2.18929684
C      0.82520868    -0.55628256     1.07514306
C      1.48366559    -1.05836317     1.94489072
H      1.03236192     1.79952062     0.19070776
H     -0.28133286     1.89714805    -0.76771655
H     -1.69321765    -1.31702470     0.58240278
H     -2.18120423     0.18210015    -0.29150144
H      0.95806297    -1.13474732    -3.03818580
H      2.07142785    -1.50163599     2.71071976
      13
Molecule       9451 -1310.98148748   NC1(COC1=N)C#N
N      0.07769700     1.49392388     0.10915107
C      0.02567862     0.04845877     0.00672998
C     -1.39884089    -0.56346619    -0.14948742
O     -1.01243919    -1.17000756    -1.41773137
C      0.25017265    -0.62583176    -1.36674541
N      1.19980282    -0.62487965    -2.17717678
C      0.81721785    -0.55934935     1.07634082
N      1.43947515    -1.05070262     1.91607283
H      1.04508964     1.80203829     0.14839832
H     -0.32726616     1.90833917    -0.72597035
H     -1.69309251    -1.31535841     0.58314278
H     -2.18171041     0.18622695    -0.28455904
H      0.98502962    -1.14008827    -3.03216968
      13
Molecule       9452 -1346.26446240   NC1(COC1=O)C#C
N      0.04665984     1.51211872     0.12996494
C      0.01274333     0.06194777     0.04239459
C     -1.40465054    -0.55255009    -0.13879265
O     -1.01436400    -1.13244752    -1.42144441
C      0.24448183    -0.59651535    -1.36454894
O      1.10016467    -0.63639415    -2.18482165
C      0.82124538    -0.54659313     1.08408543
C      1.50368129    -1.06403514     1.92615507
H      1.00722103     1.82701123     0.22323049
H     -0.32273043     1.92653127    -0.72165045
H     -1.69283292    -1.32548964     0.57315763
H     -2.19627032     0.18841968    -0.26656891
H      2.10752898    -1.51995636     2.67216684
      12
Molecule       9453 -1260.74056936   NC1(COC1=O)C#N
N      0.05906101     1.50727000     0.13914886
C      0.01116012     0.06414968     0.03233079
C     -1.40367488    -0.55577071    -0.13596061
O     -1.01975132    -1.13441664    -1.42059300
C      0.23915642    -0.60380243    -1.37421066
O      1.09372345    -0.63766853    -2.19288306
C      0.81837081    -0.55332047     1.08078739
N      1.46401743    -1.05603855     1.89607186
H      1.02125353     1.82644618     0.19739630
H     -0.35187806     1.93524621    -0.68567097
H     -1.68759685    -1.32862623     0.57775929
H     -2.19454314     0.18653902    -0.25653417
      14
Molecule       9454 -1453.29687000   OC1(CCC1=O)C#C
O      0.16238086     1.51840986     0.23788209
C      0.00996183     0.13069001     0.05593171
C     -1.48385748    -0.29794131    -0.11198403
C     -1.14649741    -1.08089901    -1.41678023
C      0.21400929    -0.37708173    -1.42114277
O      1.04619933    -0.13420957    -2.24053696
C      0.76523745    -0.66938421     1.01099722
C      1.42341642    -1.33251540     1.76880037
H      1.10227063     1.72288042     0.16394947
H     -1.90459202    -0.87153923     0.71211222
H     -2.09059654     0.58918990    -0.30027684
H     -1.03646281    -2.15806288    -1.25711352
H     -1.77380208    -0.91842759    -2.29547966
H      1.99897723    -1.91424815     2.44627050
      13
Molecule       9455 -1368.89433638   OC1(CCC1=O)C#N
O      0.24154625     1.44153130     0.30447189
C      0.01892539     0.08201516     0.05878212
C     -1.48428651    -0.30797867    -0.11187131
C     -1.17172605    -1.04916100    -1.44941293
C      0.19704390    -0.37168295    -1.43964859
O      1.02114198    -0.07657221    -2.24788995
C      0.74506464    -0.79328075     0.98840955
N      1.33445538    -1.49452124     1.69433217
H      1.13556419     1.65584361     0.00776327
H     -1.91410566    -0.90387988     0.69126504
H     -2.06772517     0.60170582    -0.25916201
H     -1.07996551    -2.13296810    -1.32625501
H     -1.80228045    -0.84605571    -2.31693405
      14
Molecule       9456 -1394.64104989   OC1(CNC1=N)C#C
O      0.16246071     1.42671235     0.08248726
C      0.05663446     0.02116182     0.05058719
C     -1.43071815    -0.44287023    -0.10497763
N     -1.02981117    -1.09022733    -1.36653909
C      0.24653775    -0.55797087    -1.37296045
N      1.22476754    -0.43935315    -2.16117244
C      0.81977327    -0.63389465     1.10461340
C      1.45789916    -1.16725756     1.97194162
H      1.01932010     1.64505509    -0.30626674
H     -1.80551650    -1.13196774     0.65426456
H     -2.09693486     0.41673438    -0.21985212
H     -1.61491081    -1.28121363    -2.16696300
H      1.03788354    -0.83315750    -3.08434330
H      2.02865409    -1.63625948     2.73513613
      13
Molecule       9457 -1310.76185917   OC1(CNC1=N)C#N
O      0.21050077     1.40520316     0.11552383
C      0.04952632     0.01636198     0.04800480
C     -1.44043971    -0.43442556    -0.11167544
N     -1.03580793    -1.08611333    -1.36970695
C      0.24261452    -0.56442099    -1.37221398
N      1.23094118    -0.43439869    -2.14290589
C      0.78739082    -0.68255212     1.10935531
N      1.36805976    -1.22690644     1.94685419
H      1.02498900     1.61453793    -0.36188617
H     -1.82870329    -1.11753068     0.64608082
H     -2.09335657     0.43456434    -0.23014530
H     -1.61667391    -1.29977328    -2.16721155
H      1.06961817    -0.81456403    -3.07573987
      13
Molecule       9458 -1346.49601339   OC1(CNC1=O)C#C
O     -0.03949967     1.42083806     0.10342589
C      0.02078351     0.01208504     0.07493234
C     -1.40881206    -0.60465170    -0.05183437
N     -1.00230197    -1.12741626    -1.36097476
C      0.24574289    -0.56932620    -1.37801330
O      1.12546487    -0.50535789    -2.18995068
C      0.88053316    -0.55126816     1.10220143
C      1.62228216    -1.00743131     1.93092490
H      0.84803508     1.75010440    -0.08328079
H     -1.65715789    -1.37132686     0.68498850
H     -2.18118348     0.16778631    -0.09044643
H     -1.53360022    -1.57442133    -2.09339683
H      2.27612008    -1.41024326     2.66494503
      13
Molecule       9459 -1330.74929078   OC1(COC1=N)C#C
O      0.06750742     1.41766048     0.05442216
C      0.04937914     0.00835591     0.03568471
C     -1.39354415    -0.52772877    -0.14771301
O     -1.03704010    -1.07431810    -1.45568286
C      0.25089382    -0.60536779    -1.36070338
N      1.21607556    -0.62950425    -2.15462700
C      0.84011403    -0.59006218     1.10218255
C      1.50519970    -1.07002748     1.98006241
H      0.97635506     1.69653504    -0.11127591
H     -1.70973839    -1.31360331     0.53846836
H     -2.13821142     0.26484080    -0.23593183
H      0.97757061    -1.08409318    -3.03751061
H      2.09647477    -1.49556659     2.75346870
      12
Molecule       9460 -1245.54856511   OC1(COC1=N)C#N
O      0.09490326     1.41415895     0.07187078
C      0.04536745     0.01564266     0.03175362
C     -1.39529996    -0.52676585    -0.14450715
O     -1.03294031    -1.08450291    -1.44705202
C      0.25018505    -0.60789418    -1.35694658
N      1.22219506    -0.61348994    -2.13969685
C      0.82728141    -0.60560527     1.10979249
N      1.44525379    -1.08365672     1.96067159
H      0.97076775     1.68879295    -0.22900808
H     -1.71299912    -1.30636524     0.54782449
H     -2.13681269     0.26729728    -0.24036671
H      1.01154424    -1.06626269    -3.02996220
      12
Molecule       9461 -1280.89429097   OC1(COC1=O)C#C
O      0.03239858     1.43733671     0.09332628
C      0.02677952     0.03011774     0.06470378
C     -1.40291511    -0.52232765    -0.13608395
O     -1.03406730    -1.05990690    -1.44576611
C      0.24239106    -0.57959816    -1.36221504
O      1.11101901    -0.63063768    -2.16700348
C      0.83112560    -0.57836001     1.11100122
C      1.52700200    -1.06872912     1.95913680
H      0.95132839     1.73042436     0.09196602
H     -1.71522958    -1.31677908     0.54089211
H     -2.15680315     0.26011454    -0.22918463
H      2.13875700    -1.50527546     2.71056599
      11
Molecule       9462 -1194.59416872   OC1(COC1=O)C#N
O      0.05757932     1.42891629     0.10778329
C      0.02968510     0.03091535     0.05865181
C     -1.39826095    -0.52443577    -0.13146813
O     -1.03396419    -1.05742951    -1.44540940
C      0.24073219    -0.58252752    -1.36761131
O      1.11122884    -0.61945369    -2.16867552
C      0.82863348    -0.59547464     1.11592511
N      1.47842082    -1.07809119     1.94045186
H      0.96441822     1.72515610    -0.04200529
H     -1.70682696    -1.32122114     0.54434123
H     -2.15038760     0.25995566    -0.21718505
      16
Molecule       9463 -1618.94681963   CC1(CCC1=O)C=O
C     -0.12586860     1.76037305     0.36379377
C      0.02780761     0.27362076     0.05137699
C      0.73483339    -0.18904030    -1.25660399
C      1.67429921    -1.13504083    -0.44838187
C      1.19123647    -0.44347243     0.82448897
O      1.58983602    -0.34257820     1.94523003
C     -1.25921859    -0.48411892     0.31686060
O     -1.67454874    -1.39475958    -0.35388764
H      0.83349788     2.27660198     0.27070093
H     -0.83842846     2.23746143    -0.31692123
H     -0.48058026     1.90322675     1.38938345
H      0.07407069    -0.68357638    -1.96756222
H      1.27141197     0.62715259    -1.74343815
H      1.34545941    -2.17896763    -0.47944066
H      2.75016331    -1.09715895    -0.63268932
H     -1.80086907    -0.14436814     1.22708673
      15
Molecule       9464 -1511.84224844   CC1(CNC1=O)C=O
C      0.11505847     1.69283690     0.21843018
C     -0.03046526     0.18190580     0.05004745
C      0.57556625    -0.48437947    -1.21625456
N      1.49676327    -1.20304903    -0.32589965
C      1.05592520    -0.64958519     0.84070640
O      1.38128922    -0.74533522     1.99132676
C     -1.42328122    -0.29318235     0.39910842
O     -2.06895025    -1.07809835    -0.24772409
H      1.14495398     2.00715689     0.02766342
H     -0.54288116     2.23585925    -0.46779325
H     -0.13815975     1.98631459     1.24187071
H     -0.12142162    -1.12807188    -1.75605523
H      1.07176706     0.21157677    -1.89921038
H      2.24248617    -1.85838021    -0.50680041
H     -1.81964973     0.13923730     1.34403435
      15
Molecule       9465 -1496.25052066   CC1(COC1=N)C=O
C      0.03124880     1.67672011     0.29542033
C     -0.01213984     0.16374135     0.07793562
C      0.67213054    -0.43119491    -1.16768811
O      1.61160077    -1.16347511    -0.30865714
C      1.05435246    -0.63416223     0.82824300
N      1.33661833    -0.76716981     2.04130872
C     -1.40435043    -0.38254835     0.35587733
O     -2.03755943    -1.06151853    -0.40865621
H      1.04659790     2.05716737     0.15663851
H     -0.63257062     2.19299770    -0.40536587
H     -0.28121095     1.92225726     1.31462952
H      0.05689612    -1.11455987    -1.75339895
H      1.20421033     0.27817572    -1.80485249
H      2.13497079    -1.38870897     2.18075723
H     -1.80260610    -0.09889855     1.35359409
      14
Molecule       9466 -1446.64401461   CC1(COC1=O)C=O
C      0.04377143     1.68699372     0.29715807
C     -0.02939638     0.17766904     0.05804073
C      0.64517881    -0.41648307    -1.18766991
O      1.59646885    -1.15014662    -0.33843403
C      1.05940331    -0.63867942     0.80443494
O      1.39622438    -0.81049361     1.92987893
C     -1.42199631    -0.35773042     0.34618393
O     -2.04406311    -1.07284877    -0.39405889
H      1.06286077     2.05552290     0.15340538
H     -0.61810016     2.22377779    -0.38945240
H     -0.25728855     1.92424663     1.32190834
H      0.02842278    -1.10440519    -1.76508806
H      1.17433491     0.29050851    -1.82835335
H     -1.83415532    -0.03077895     1.32496836
      15
Molecule       9467 -1494.19291711   CC1(NCC1=O)C=O
C      0.01132905     1.74032068    -0.21574559
C      0.05260869     0.22839079     0.00292066
N      1.09944880    -0.52226570    -0.73036803
C      1.61524439    -1.17786820     0.50578011
C      0.72876788    -0.24474932     1.33027260
O      0.61932430     0.06600734     2.47502795
C     -1.33004851    -0.38778400    -0.12951168
O     -1.54922811    -1.38958648    -0.76304519
H      1.00531231     2.16667309    -0.06541372
H     -0.31231383     1.97656045    -1.23413902
H     -0.68005996     2.20994672     0.49091774
H      0.66811316    -1.19124641    -1.36385159
H      1.33216051    -2.23140085     0.63236031
H      2.69392879    -1.07824763     0.66447176
H     -2.13807227     0.15307788     0.40633044
      14
Molecule       9468 -1427.16549318   CC1(OCC1=O)C=O
C     -0.10358640     1.66784189     0.05659090
C      0.04670581     0.15728134    -0.03061953
O      1.16238701    -0.29382666    -0.83934968
C      1.83603212    -0.96264852     0.24599640
C      0.72490416    -0.52020971     1.19919381
O      0.48565437    -0.60777655     2.35992139
C     -1.23971698    -0.53566338    -0.46377914
O     -2.33894294    -0.17376601    -0.14042683
H      0.78047612     2.12847116     0.50331675
H     -0.24903241     2.08372766    -0.94442311
H     -0.98247509     1.89949559     0.66240901
H      1.90970875    -2.04849464     0.10249938
H      2.83263266    -0.55454933     0.45346714
H     -1.05988476    -1.42336238    -1.10852783
      14
Molecule       9469 -1432.60411775   OC1(CCC1=O)C=O
O      0.26155614     1.50313264     0.23503748
C     -0.00851978     0.17206710    -0.00284934
C     -1.50774927    -0.27002324    -0.17640425
C     -1.15061326    -1.10105449    -1.43996426
C      0.19367967    -0.36481092    -1.47792082
O      1.00227059    -0.12169086    -2.31744173
C      0.72265977    -0.70944843     0.98487609
O      1.49041809    -0.23943783     1.78945578
H      0.92826040     1.52085421     0.94244148
H     -1.95574529    -0.80754901     0.66102207
H     -2.10896422     0.61002116    -0.40833851
H     -1.01666799    -2.16959955    -1.23884357
H     -1.78099010    -0.99174476    -2.32452181
H      0.51888554    -1.79727797     0.93515794
      14
Molecule       9470 -1373.94014002   OC1(CNC1=N)C=O
O      0.20185086     1.48536276     0.07463857
C      0.01858342     0.12289555    -0.02471476
C     -1.45732888    -0.39159806    -0.18767837
N     -0.98391297    -1.19150419    -1.32667461
C      0.25031195    -0.55240353    -1.40876522
N      1.21512033    -0.47807303    -2.21552893
C      0.77404683    -0.60884856     1.06451765
O      1.47471373    -0.01425986     1.84569988
H      0.85740718     1.61292545     0.78062361
H     -1.89076089    -0.97639300     0.62964359
H     -2.11337107     0.44493408    -0.44667103
H     -1.54403392    -1.51154447    -2.10401049
H      1.04131243    -0.99741430    -3.07796155
H      0.64838501    -1.70839745     1.09418968
      13
Molecule       9471 -1326.05426493   OC1(CNC1=O)C=O
O      0.02892602     1.47734057     0.07657462
C     -0.01269907     0.10231540     0.00688973
C     -1.42480367    -0.57468142    -0.09676994
N     -0.94710102    -1.25508280    -1.30182703
C      0.23714090    -0.57018688    -1.41439731
O      1.08872489    -0.51212529    -2.25204988
C      0.86310314    -0.52721544     1.06384284
O      1.55008051     0.15156004     1.78771412
H      0.69093333     1.68774968     0.75693960
H     -1.72106918    -1.24595007     0.71550307
H     -2.19837740     0.17818443    -0.26987179
H     -1.44562410    -1.80361819    -1.98731235
H      0.84427106    -1.63259755     1.12685930
      13
Molecule       9472 -1309.90279871   OC1(COC1=N)C=O
O      0.11917094     1.47023678     0.02253783
C      0.01037116     0.09789431    -0.02702000
C     -1.41259004    -0.51133494    -0.19469589
O     -0.97005258    -1.24205710    -1.37613384
C      0.26141568    -0.62087463    -1.36746519
N      1.21939284    -0.65441700    -2.16849770
C      0.80976095    -0.55154945     1.09087363
O      1.46128432     0.11666480     1.85241067
H      0.75653262     1.66247592     0.73094050
H     -1.78022666    -1.19080190     0.57810150
H     -2.15764332     0.24708485    -0.44274874
H      1.01796075    -1.23365273    -2.98542513
H      0.75891782    -1.65517546     1.15958805
      12
Molecule       9473 -1260.07980189   OC1(COC1=O)C=O
O      0.10546632     1.47466976     0.05134981
C     -0.00627029     0.10521440     0.00127531
C     -1.41743552    -0.51914373    -0.16803224
O     -0.97364587    -1.24158144    -1.35624431
C      0.24295654    -0.61061793    -1.37220445
O      1.09632422    -0.66476648    -2.19071760
C      0.80523906    -0.55253090     1.10415099
O      1.48101786     0.11351024     1.84653708
H      0.74687221     1.66617027     0.75709303
H     -1.77174358    -1.21054699     0.59935619
H     -2.17433664     0.22754469    -0.41210045
H      0.73992500    -1.65451799     1.18257791
      18
Molecule       9474 -1757.01647307   CC1(CCC1O)C#C
C      0.28336643     1.38235586    -0.05218643
C     -0.01701828    -0.12414973    -0.05301667
C      0.93665408    -0.92648268    -1.00763593
C      1.86932741    -1.22982196     0.19375534
C      0.69834383    -0.87739647     1.14288557
O      0.93525387    -0.20929243     2.34903129
C     -1.43952499    -0.37287218    -0.19699055
C     -2.61645197    -0.59762020    -0.30853964
H      1.36142749     1.57311385    -0.00232888
H     -0.09239825     1.84592688    -0.96828846
H     -0.19623177     1.87121979     0.80030766
H      0.45107056    -1.82324810    -1.39600829
H      1.35772356    -0.36187669    -1.84213689
H      2.29547994    -2.23153057     0.27467874
H      2.68404614    -0.50260788     0.27561560
H      0.11990694    -1.76711584     1.40266743
H      1.51792321     0.53712211     2.17474616
H     -3.65519448    -0.79455547    -0.40585332
      17
Molecule       9475 -1675.26014689   CC1(CCC1O)C#N
C      0.32542819     1.42463440    -0.04603973
C     -0.01876002    -0.07054067    -0.03461854
C      0.87340062    -0.92209549    -1.00212238
C      1.80972736    -1.26492780     0.18651079
C      0.67432058    -0.85464811     1.15591162
O      0.95774452    -0.18883398     2.34844032
C     -1.45637845    -0.26928461    -0.15502040
N     -2.59541864    -0.44999818    -0.24588551
H      1.41001060     1.57288823    -0.01970531
H     -0.05166425     1.89953046    -0.95550527
H     -0.11601884     1.93086568     0.81639729
H      0.34128543    -1.79591195    -1.38130178
H      1.30427601    -0.37679866    -1.84354560
H      2.18697453    -2.28568644     0.26419249
H      2.65917661    -0.57706258     0.25038771
H      0.05880952    -1.71499910     1.42907689
H      1.60698126     0.50022076     2.17287132
      17
Molecule       9476 -1613.44858166   CC1(NCC1N)C#N
C     -0.41671648     1.58584329     0.05031013
C      0.02810093     0.12832794     0.07190343
N      1.28974054    -0.16065660    -0.65900277
C      1.74559101    -1.09662392     0.39480310
C      0.72441589    -0.44491011     1.37547391
N      1.18847560     0.58467964     2.27829565
C     -1.07698289    -0.75212716    -0.34469796
N     -1.92208478    -1.45984796    -0.69670102
H      0.39715543     2.22586142     0.39223554
H     -0.69334857     1.87996790    -0.96657350
H     -1.27990227     1.73726054     0.70375304
H      1.17958849    -0.54798870    -1.59035900
H      1.52549629    -2.15414791     0.19800508
H      2.80450935    -0.99317285     0.65583349
H      0.10356898    -1.14447735     1.93539567
H      1.53335794     0.16954744     3.13694641
H      1.95787322     1.10579197     1.86874727
      16
Molecule       9477 -1549.49407160   CC1(NCC1O)C#N
C     -0.02945561     1.52900872    -0.00217348
C      0.06034850     0.00881625     0.02891271
N      1.12411261    -0.58710007    -0.82389764
C      1.45406398    -1.59556935     0.21250062
C      0.77759747    -0.68584787     1.26679726
O      1.63503687     0.14630494     1.99159644
C     -1.25777691    -0.60026064    -0.20258015
N     -2.27955293    -1.10502185    -0.40295190
H      0.93793739     1.96197539     0.25735908
H     -0.30853613     1.87268416    -1.00238993
H     -0.77801776     1.88856916     0.70917712
H      0.82049607    -0.94382602    -1.72407099
H      0.93878806    -2.55798365     0.10185336
H      2.52593373    -1.77389472     0.34725992
H      0.11126080    -1.15971562     1.98668838
H      2.32751859     0.45933198     1.39812314
      16
Molecule       9478 -1548.77306322   CC1(OCC1N)C#N
C      0.13842797     1.43216537    -0.22226591
C     -0.01679309    -0.06929958    -0.02020884
O      0.73543252    -0.83849397    -0.98824236
C      1.63682853    -1.35179694     0.01531149
C      0.80578325    -0.71482711     1.15837638
N      1.38477335     0.18120849     2.12280126
C     -1.43540053    -0.45536151    -0.03442714
N     -2.54871111    -0.76594292    -0.01646568
H      1.19787684     1.69958070    -0.23722226
H     -0.30640207     1.72727160    -1.17586526
H     -0.35110406     1.97918536     0.58702778
H      1.69826947    -2.44513972    -0.00728212
H      2.64699621    -0.93220911    -0.09149411
H      0.20162685    -1.45259190     1.68795902
H      1.65431860    -0.30618505     2.96820108
H      2.20596872     0.65449529     1.76308043
      16
Molecule       9479 -1567.81923062   CC1(OCC1O)C#C
C      0.19398768     1.39954344    -0.08731765
C      0.02770552    -0.11371490    -0.00866769
O      0.86249889    -0.78901601    -0.99685150
C      1.72352270    -1.34883076     0.01494524
C      0.83667119    -0.82243154     1.14721282
O      1.52954353    -0.01684406     2.06024841
C     -1.36708318    -0.52187562    -0.11170522
C     -2.51876521    -0.86470189    -0.15963460
H      1.23961406     1.67049595     0.06962703
H     -0.12802589     1.74906804    -1.07157633
H     -0.41619470     1.89676661     0.67285456
H      1.81400124    -2.43634436    -0.07465686
H      2.72166016    -0.89418145     0.01270116
H      0.24269606    -1.59396138     1.64783047
H      0.93763540     0.20896434     2.78474446
H     -3.53537284    -1.16670863    -0.21845950
      15
Molecule       9480 -1484.71062153   CC1(OCC1O)C#N
C      0.18249925     1.42855814    -0.07316759
C      0.02828943    -0.08220164     0.02004678
O      0.81245546    -0.77838721    -0.97601419
C      1.65833357    -1.39602128     0.02090170
C      0.83728873    -0.80129803     1.17202742
O      1.59669429     0.00471446     2.02385111
C     -1.38244609    -0.48856245    -0.04434372
N     -2.49069717    -0.81748146    -0.05214241
H      1.22816370     1.69811807     0.08242604
H     -0.13898421     1.76873880    -1.06075776
H     -0.42840259     1.93003941     0.68344009
H      1.66329796    -2.48693591    -0.06291741
H      2.68400935    -1.01294454    -0.01407808
H      0.23065594    -1.52870553     1.72012574
H      1.06593829     0.23952066     2.79171989
      20
Molecule       9481 -1942.40598807   CC1CCC1(C)C#C
C     -0.69315726     1.19279485    -0.00840401
C      0.16617481    -0.05547299    -0.12440245
C      1.57248338     0.02727579    -0.77319425
C      2.08016129    -1.00912043     0.26016111
C      0.83533551    -0.69000407     1.16250420
C      1.17492834     0.33042974     2.26014885
C      0.13683783    -1.83309151     1.72579177
C     -0.44940528    -2.78095593     2.18018607
H     -0.15450894     2.01845389     0.46744751
H     -1.00609129     1.53362009    -1.00167101
H     -1.59986375     0.99988469     0.57556243
H     -0.40786432    -0.84740477    -0.61564193
H      1.65010116    -0.23684507    -1.83013116
H      2.03028227     1.01122432    -0.63189946
H      2.04103862    -2.03039135    -0.12404554
H      3.05809608    -0.83992064     0.71783800
H      1.72076400     1.18513896     1.84900103
H      0.27070606     0.70304199     2.74947633
H      1.80369762    -0.13706296     3.02369822
H     -0.96356574    -3.61897279     2.58086849
      19
Molecule       9482 -1861.12845161   CC1CCC1(C)C#N
C     -0.66642521     1.23868289    -0.02367523
C      0.14186732    -0.04558361    -0.10221086
C      1.54515924    -0.04307886    -0.76501968
C      2.02640177    -1.05417984     0.30582294
C      0.80463467    -0.64847271     1.20133372
C      1.17629671     0.38465573     2.27418262
C      0.06738198    -1.75473051     1.80146325
N     -0.52464161    -2.63632892     2.26058716
H     -0.09189769     2.05888072     0.41784404
H     -0.97096881     1.55326771    -1.02768672
H     -1.57657613     1.10315810     0.57044671
H     -0.46716927    -0.83218968    -0.55824502
H      1.60105619    -0.35570254    -1.80936401
H      2.04021856     0.92786423    -0.66957796
H      1.95068228    -2.08829546    -0.03550650
H      3.01073414    -0.89954445     0.75314028
H      1.75508678     1.20204021     1.83535706
H      0.28564070     0.80770302     2.74633284
H      1.78573775    -0.08190596     3.05341063
      18
Molecule       9483 -1736.77490013   CC1CCC1(N)C#N
C     -0.62824478     1.27267157     0.00832124
C      0.14960686    -0.02763271    -0.09277582
C      1.52632332    -0.06875481    -0.81143334
C      2.02889633    -1.06917004     0.26064162
C      0.84981256    -0.61113427     1.19580546
N      1.15662050     0.42143754     2.18331915
C      0.12949089    -1.69516962     1.86410147
N     -0.42692971    -2.57844078     2.36098804
H     -0.02595675     2.07924257     0.43597455
H     -0.95727722     1.59056916    -0.98686411
H     -1.51564822     1.15490710     0.63735588
H     -0.49220490    -0.81153739    -0.50567200
H      1.53479277    -0.40429664    -1.84994344
H      2.04431641     0.89430468    -0.75987762
H      1.92043488    -2.10843645    -0.05772946
H      3.03020679    -0.92593820     0.67383190
H      1.71566463     0.02451412     2.93354965
H      1.72056701     1.14880022     1.75345792
      18
Molecule       9484 -1756.74099642   CC1CCC1(O)C#C
C     -0.00979068     1.58219445    -0.01416991
C      0.07680337     0.06621528    -0.01526343
C      1.09800163    -0.65879477    -0.93507868
C      1.35486529    -1.67640037     0.20627052
C      0.73934830    -0.64942616     1.21317543
O      1.72991029     0.22062233     1.74949382
C     -0.13206292    -1.16700728     2.25954583
C     -0.83487828    -1.61107057     3.12936476
H      0.96727573     2.02936779     0.18257350
H     -0.36695050     1.94301136    -0.98502387
H     -0.70491700     1.93927175     0.75291612
H     -0.91537281    -0.37310655    -0.15807560
H      0.72466538    -1.05156639    -1.88291257
H      1.97486356    -0.03640341    -1.13010113
H      0.73772413    -2.57345959     0.11745209
H      2.38757242    -1.96460565     0.41599074
H      2.16435888    -0.24524880     2.47211451
H     -1.46218326    -1.99591349     3.89509820
      17
Molecule       9485 -1674.06599637   CC1CCC1(O)C#N
C      0.00383710     1.59744770    -0.02825130
C      0.07595634     0.08127646     0.00985719
C      1.06363122    -0.68153358    -0.91771310
C      1.34801362    -1.66629362     0.24618520
C      0.77430871    -0.60265028     1.23399514
O      1.76391695     0.26831765     1.74487491
C     -0.09240955    -1.09542831     2.31242291
N     -0.76476202    -1.50131953     3.16123600
H      0.98986964     2.04094607     0.12682771
H     -0.37668092     1.92997055    -0.99981988
H     -0.66767507     1.98352542     0.74533736
H     -0.92379568    -0.35241258    -0.09037251
H      0.65609170    -1.10204039    -1.83838161
H      1.93823527    -0.07348776    -1.16044716
H      0.72239522    -2.56066456     0.20454962
H      2.38355058    -1.95738125     0.43622383
H      2.29822129    -0.21913453     2.38216600
      18
Molecule       9486 -1735.87505155   CC1CNC1(C)C#N
C     -0.18372079     1.51847943    -0.04466311
C      0.01166604     0.00859140    -0.04642509
C      1.21923508    -0.49088872    -0.88347952
N      2.00959156    -0.60527950     0.36549912
C      0.78049477    -0.59098583     1.19874466
C      0.89393184     0.20954850     2.49394833
C      0.28485006    -1.94867465     1.49239504
N     -0.07483981    -3.02657460     1.71035856
H      0.76162782     2.04560386     0.11368114
H     -0.58575758     1.83886233    -1.01154973
H     -0.88969330     1.83576049     0.72928452
H     -0.93205332    -0.49707088    -0.25537888
H      1.01933978    -1.44501625    -1.38692635
H      1.63991116     0.21411124    -1.60796476
H      2.59123060    -1.43172294     0.45700365
H      1.26702832     1.21184391     2.27864461
H     -0.07462835     0.28280092     2.99775140
H      1.59524418    -0.27847281     3.17739513
      18
Molecule       9487 -1753.81052720   CC1COC1(C)C#C
C     -0.44213738     1.39269663     0.00162356
C      0.08075286    -0.03114094    -0.08869887
C      1.42493417    -0.29097351    -0.79559610
O      1.94402377    -1.01626246     0.33699397
C      0.77880549    -0.69603441     1.15391614
C      1.17578363     0.21467250     2.31479615
C      0.11334876    -1.89979156     1.64282647
C     -0.45480116    -2.87901702     2.04786838
H      0.32267390     2.09173026     0.35246707
H     -0.77466239     1.73563396    -0.98420386
H     -1.30002655     1.45970176     0.67874190
H     -0.70264880    -0.69131475    -0.46633595
H      1.39270059    -0.90979997    -1.69924604
H      2.01481725     0.61228544    -1.00479709
H      1.69992277     1.09988487     1.94666499
H      0.29682230     0.52939638     2.88520631
H      1.84623758    -0.32831998     2.98598424
H     -0.94803962    -3.75035070     2.40223756
      17
Molecule       9488 -1670.92217393   CC1COC1(C)C#N
C     -0.33891982     1.45926868    -0.02824740
C      0.05065344    -0.00988039    -0.06676738
C      1.35120664    -0.38680958    -0.80806793
O      1.94490886    -0.92523050     0.39586895
C      0.76789715    -0.63867293     1.18293291
C      1.09115024     0.23888665     2.38642411
C      0.12393065    -1.88875521     1.62942038
N     -0.40110174    -2.85941646     1.97329869
H      0.50484027     2.10283673     0.23697840
H     -0.69515955     1.77363075    -1.01483344
H     -1.14697320     1.64166018     0.68713173
H     -0.80395815    -0.61292673    -0.37865349
H      1.25367851    -1.14826000    -1.58935726
H      1.93218890     0.45776650    -1.19728874
H      1.58037318     1.15891920     2.06124796
H      0.18374343     0.48954303     2.94355967
H      1.77045026    -0.29627962     3.05519122
      17
Molecule       9489 -1612.62717177   CC1NCC1(N)C#N
C     -0.56236783     1.31679697     0.03538831
C      0.19284877     0.00667646    -0.05312246
N      1.55563886     0.05641795    -0.63900629
C      2.01863199    -1.00727105     0.27654323
C      0.84348774    -0.61535112     1.23898010
N      1.13339746     0.38617423     2.25527411
C      0.12212094    -1.73210884     1.84247598
N     -0.43359758    -2.63533302     2.30208529
H      0.02259865     2.08666609     0.54214873
H     -0.80122458     1.67571297    -0.97155381
H     -1.50191270     1.18164564     0.57963615
H     -0.44120102    -0.75987091    -0.52292589
H      1.61439597    -0.16174053    -1.62788618
H      1.91420010    -2.03017324    -0.10946097
H      3.02837080    -0.86954876     0.67762277
H      1.65809569    -0.03250071     3.01769150
H      1.72166823     1.10532097     1.84411793
      16
Molecule       9490 -1547.81109120   CC1NCC1(O)C#N
C      0.07811135     1.58616788    -0.06337871
C      0.06960792     0.07307878     0.02668835
N      1.02390881    -0.63414998    -0.86334874
C      1.38808206    -1.58400162     0.20724239
C      0.77267879    -0.60375200     1.25327562
O      1.68904376     0.28214191     1.84914493
C     -0.10703763    -1.20649885     2.26027104
N     -0.78032510    -1.69275668     3.06472713
H      1.08840980     1.97237158     0.07703821
H     -0.28180425     1.89669101    -1.04979722
H     -0.58035628     2.02516942     0.69283032
H     -0.95736216    -0.31106425    -0.05001795
H      0.61161244    -1.05448151    -1.68828373
H      0.86435993    -2.54821315     0.18393880
H      2.46408587    -1.75558276     0.31967547
H      2.20120940    -0.20060270     2.50771265
      18
Molecule       9491 -1754.47066716   CC1OCC1(C)C#C
C     -0.48335631     1.38509571     0.02133501
C      0.22247040     0.05067822    -0.06361311
O      1.53385709     0.13503210    -0.66475275
C      2.07605405    -0.79060443     0.29189127
C      0.82775063    -0.64190720     1.21184370
C      1.08343648     0.29290177     2.40119234
C      0.17357822    -1.86890383     1.62943923
C     -0.37505020    -2.88347416     1.97071158
H      0.10104929     2.12186758     0.57704616
H     -0.64758139     1.77378537    -0.98878554
H     -1.46038291     1.26945242     0.50218143
H     -0.40114113    -0.66725635    -0.61535030
H      2.19831591    -1.79757846    -0.12609252
H      3.02790533    -0.44546337     0.71048384
H      1.61803286     1.18978314     2.07676736
H      0.14676340     0.59583534     2.87741278
H      1.69382686    -0.21744950     3.15183989
H     -0.85677922    -3.78112891     2.27027786
      17
Molecule       9492 -1672.02721810   CC1OCC1(C)C#N
C     -0.45646912     1.41394047     0.00734232
C      0.20933721     0.05896028    -0.06023207
O      1.52039385     0.09279424    -0.66479764
C      2.04275554    -0.82694251     0.30634000
C      0.80472583    -0.62021001     1.22710945
C      1.07494531     0.31044906     2.41419542
C      0.11741796    -1.83141648     1.65540288
N     -0.43382701    -2.79136317     1.98966231
H      0.15300985     2.14287646     0.54593993
H     -0.61383956     1.78736075    -1.00925688
H     -1.43409550     1.33564496     0.49402989
H     -0.43725140    -0.65080142    -0.59541771
H      2.13777144    -1.84512382    -0.09043647
H      3.00228551    -0.49857138     0.71886296
H      1.63522032     1.18797775     2.08262674
H      0.14351662     0.64348720     2.87953255
H      1.66737590    -0.20846407     3.17294574
      16
Molecule       9493 -1547.87823472   CC1OCC1(N)C#N
C     -0.42582834     1.43497141     0.04168149
C      0.19958017     0.06369078    -0.05305309
O      1.48229883     0.05302040    -0.72042969
C      2.03915519    -0.84643493     0.24997219
C      0.83804467    -0.59867368     1.22050201
N      1.03125840     0.32320376     2.32844010
C      0.16783114    -1.80341185     1.70476032
N     -0.34540616    -2.77288671     2.06819449
H      0.22802057     2.15110590     0.54397639
H     -0.63056151     1.80640323    -0.96708380
H     -1.37045957     1.38254418     0.59050597
H     -0.49019038    -0.63635105    -0.54376434
H      2.11564840    -1.87459753    -0.12568417
H      3.01412429    -0.51319658     0.62286168
H      1.51298122    -0.14043116     3.09286464
H      1.61586729     1.09812483     2.03027462
      16
Molecule       9494 -1567.84370349   CC1OCC1(O)C#C
C     -0.32746601     1.45945982     0.11282906
C      0.16612043     0.04003444    -0.05741357
O      1.39066495    -0.04893244    -0.82155443
C      2.05764683    -0.79415287     0.20825354
C      0.84091229    -0.65800807     1.17048401
O      1.03516335     0.25406333     2.23546509
C      0.23698572    -1.89835871     1.63141026
C     -0.24090534    -2.92373662     2.03940189
H      0.42089847     2.07741616     0.61128654
H     -0.54343354     1.88504061    -0.87210853
H     -1.24724954     1.47539683     0.70572437
H     -0.61085780    -0.59272603    -0.50503863
H      2.29666868    -1.81819977    -0.10153287
H      2.95749577    -0.28876266     0.57708165
H      1.29396810    -0.24970221     3.01411731
H     -0.67190968    -3.82869754     2.39134822
      15
Molecule       9495 -1483.76810230   CC1OCC1(O)C#N
C     -0.33322881     1.46506974     0.09841400
C      0.17218837     0.04863230    -0.05017088
O      1.40725216    -0.04494771    -0.79616016
C      2.04199881    -0.82622433     0.22493253
C      0.83857385    -0.63100638     1.18979219
O      1.03898423     0.28716299     2.23594621
C      0.20032192    -1.85809984     1.67684390
N     -0.28159832    -2.82802926     2.08096623
H      0.40476652     2.09397432     0.59805656
H     -0.53753415     1.87449491    -0.89546456
H     -1.26213014     1.48094045     0.67649909
H     -0.59432394    -0.59769476    -0.49661382
H      2.22411932    -1.86162537    -0.08638703
H      2.96945910    -0.37083678     0.58947848
H      1.51330002    -0.15298987     2.95057553
      18
Molecule       9496 -1733.62229256   CN1CCC1(C)C#N
C     -0.03778087     1.49140686    -0.11205531
N     -0.04821272     0.05870042     0.10151075
C     -1.30311037    -0.62203243     0.46872429
C     -0.47545914    -1.61236325     1.31869459
C      0.67789713    -0.55892989     1.23837279
C      2.09028739    -1.04048847     0.91608183
C      0.69049896     0.29490723     2.44608368
N      0.68634377     0.99898437     3.36392256
H      0.98329639     1.82995094    -0.31531810
H     -0.64647300     1.72100867    -0.99242147
H     -0.42944417     2.06687257     0.74342216
H     -1.97332718    -0.00472637     1.08744242
H     -1.86835022    -1.01888147    -0.38015051
H     -0.84701839    -1.85813734     2.31216467
H     -0.20885498    -2.52356213     0.78118088
H      2.05663830    -1.67047278     0.02425683
H      2.75647070    -0.19459087     0.72161556
H      2.50544722    -1.61384276     1.75048847
      16
Molecule       9497 -1551.17767950   NC1(CCC1O)C#N
N      0.00712630     1.47641266    -0.04977627
C      0.02272451     0.01883242    -0.03744747
C      0.17283274    -0.54475264     1.41025729
C     -1.36170721    -0.77435027     1.46963632
C     -1.40137640    -0.68477592    -0.07795303
O     -2.44413931    -0.02399061    -0.72590935
C      0.97814385    -0.46546344    -1.03278678
N      1.70212416    -0.89578617    -1.82477520
H     -0.42394660     1.82473615    -0.90148773
H     -0.50729917     1.84291560     0.74415189
H      0.73998490    -1.47612580     1.42500656
H      0.61781582     0.15247934     2.12250548
H     -1.72217145    -1.69858771     1.92334678
H     -1.89003097     0.06376772     1.93629466
H     -1.32469108    -1.67151651    -0.54048246
H     -2.54829800     0.84411730    -0.32014037
      17
Molecule       9498 -1615.61474435   NC1CCC1(N)C#N
N      0.18171918     1.10699623    -0.68837160
C      0.01490884    -0.09939975     0.08627588
C     -0.01312084    -0.09357748     1.64292607
C     -1.20505419    -1.08672463     1.60054529
C     -1.45280451    -0.70425895     0.10933054
N     -2.53441197     0.26155368    -0.04105795
C     -1.65996889    -1.81590872    -0.82104483
N     -1.76264928    -2.70299480    -1.55550823
H     -0.05904423     1.93251855    -0.15190457
H      1.13525147     1.22052146    -1.00937945
H      0.70946093    -0.85799298    -0.28330530
H      0.89280217    -0.41243186     2.16222488
H     -0.30463179     0.88612426     2.03628952
H     -0.89101439    -2.12612979     1.70615984
H     -2.05285358    -0.90518535     2.26429386
H     -2.52993023     0.91012277     0.74029683
H     -2.36962095     0.80950202    -0.88291446
      16
Molecule       9499 -1553.87848026   NC1CCC1(O)C#N
N      0.41495324     1.13684052    -0.47997450
C      0.08584935    -0.08786219     0.18582703
C     -0.05957922    -0.05944397     1.72809544
C     -1.23170054    -1.06951367     1.61442381
C     -1.39193748    -0.67157963     0.11842174
O     -2.26110927     0.42682556    -0.07862316
C     -1.66203647    -1.74157081    -0.84306006
N     -1.85987903    -2.59362269    -1.60029461
H      0.54117025     0.99150042    -1.47673173
H     -0.34429525     1.80250449    -0.36934721
H      0.78444703    -0.87131904    -0.11920655
H      0.81230636    -0.35574112     2.31260874
H     -0.39959408     0.92115662     2.06899825
H     -0.90884771    -2.10741378     1.72294237
H     -2.11512537    -0.90128139     2.23409646
H     -3.16626934     0.13617923     0.07982287
      16
Molecule       9500 -1572.71129444   OC1CCC1(O)C#C
O      0.39898865     0.90028197    -0.66051558
C      0.17124539    -0.20920920     0.15095271
C      0.08312079    -0.03057261     1.69350734
C     -1.15688053    -0.96338817     1.70336097
C     -1.31141108    -0.76139743     0.17032433
O     -2.21306743     0.32765865    -0.05370200
C     -1.63339525    -1.90344363    -0.66392155
C     -1.88225465    -2.83622269    -1.38197258
H     -0.36342608     1.47955863    -0.52510702
H      0.88325137    -0.98523494    -0.13960340
H      0.95268365    -0.33495122     2.27866790
H     -0.17432184     0.99951400     1.95273304
H     -0.91525619    -1.99918045     1.94718204
H     -2.02587710    -0.64568879     2.28112576
H     -2.43704584     0.32310518    -0.99104002
H     -2.10392328    -3.66556356    -2.00753886
      15
Molecule       9501 -1488.86912678   OC1CCC1(O)C#N
O      0.45325014     0.90603548    -0.65908259
C      0.14917436    -0.19474121     0.12681403
C      0.04620899    -0.07544356     1.67505039
C     -1.16881845    -1.04048706     1.62639979
C     -1.34148686    -0.69615705     0.11717384
O     -2.13356134     0.45860070    -0.09882391
C     -1.71879584    -1.77911474    -0.79221784
N     -2.02127512    -2.64949152    -1.49082881
H     -0.29585972     1.51264855    -0.59806825
H      0.82204107    -1.00631996    -0.16099557
H      0.91651241    -0.38116427     2.25673106
H     -0.24886573     0.93420237     1.96865733
H     -0.88947623    -2.08636075     1.77054427
H     -2.03229947    -0.80841067     2.25266853
H     -3.06007301     0.24007036     0.04914552
      18
Molecule       9502 -1732.05791145   CC1(CCC1O)C=O
C     -0.05594197     1.69946430     0.31435807
C     -0.07024056     0.18261464     0.11347730
C      0.93740690    -0.34781029    -0.94225829
C      1.92513301    -0.71041117     0.19900909
C      0.75250494    -0.59315549     1.20822719
O      0.93594031     0.12398269     2.40280178
C     -1.48764115    -0.32241345     0.00110629
O     -1.88600461    -1.10191296    -0.82798008
H      0.95887053     2.06453239     0.48825641
H     -0.45492880     2.20370860    -0.57218524
H     -0.65893686     1.98907949     1.18018874
H      0.53484854    -1.21923109    -1.46187267
H      1.28261727     0.37794612    -1.68109905
H      2.44220393    -1.67119177     0.14184889
H      2.65870218     0.07973021     0.37876477
H      0.29990472    -1.57679137     1.40049278
H      1.41155364    -0.43505469     3.02525744
H     -2.17196369     0.06668770     0.79195784
      17
Molecule       9503 -1605.87830743   CC1(NCC1O)C=O
C     -0.07681004     1.77607659    -0.06978892
C      0.05860010     0.26695511     0.04267487
N      1.24400695    -0.29963576    -0.68237660
C      1.58205713    -1.16069894     0.48113615
C      0.59775833    -0.34576984     1.36320270
O      1.18348104     0.64149473     2.18090709
C     -1.18990486    -0.44684518    -0.44675610
O     -1.80525003    -1.29274099     0.15263903
H      0.86123759     2.24958974     0.22224102
H     -0.30593160     2.06071982    -1.10288100
H     -0.87662310     2.15024519     0.57771001
H      1.03493828    -0.79001501    -1.54849559
H      1.29737152    -2.21497077     0.37999165
H      2.63491545    -1.09182788     0.77316233
H     -0.14536153    -0.93913974     1.90358646
H      1.46561648     0.22323973     2.99972912
H     -1.47941971    -0.15730299    -1.48607955
      16
Molecule       9504 -1544.14957345   CC1(OCC1O)C=O
C     -0.01032170     1.67841516    -0.01313315
C      0.05340021     0.15768189    -0.01222179
O      1.13428506    -0.36162389    -0.82760022
C      1.80170577    -0.92465758     0.32505976
C      0.65894441    -0.51452741     1.26409589
O      1.08650565     0.31908359     2.30744191
C     -1.26492219    -0.43700427    -0.46758686
O     -2.20490046    -0.61103446     0.26625695
H      0.91564129     2.08986805     0.39333462
H     -0.14825350     2.04847880    -1.03374015
H     -0.84902088     2.02417707     0.59921919
H      1.98700576    -1.99774137     0.20982095
H      2.74077076    -0.40766615     0.55246415
H      0.04350791    -1.34162623     1.63270404
H      0.34605514     0.46405834     2.90518312
H     -1.28951539    -0.71214138    -1.54579401
      20
Molecule       9505 -1917.87287787   CC1CCC1(C)C=O
C     -0.66105187     1.21449770    -0.03578269
C      0.15736951    -0.06546070    -0.10031733
C      1.54427136    -0.05043825    -0.79682775
C      2.09203162    -0.99349590     0.30379249
C      0.87576924    -0.63951712     1.20024623
C      1.16478963     0.40051874     2.28308297
C      0.11787419    -1.80581830     1.78233187
O      0.33481336    -2.96841897     1.54694997
H     -0.08988110     2.04406595     0.39251427
H     -0.96879437     1.51475787    -1.04372679
H     -1.57083087     1.08820886     0.56132787
H     -0.45365963    -0.86544785    -0.53313890
H      1.58143235    -0.40373914    -1.82998494
H      2.00293358     0.94272199    -0.75716555
H      2.06352190    -2.04684986     0.01756327
H      3.07793211    -0.76380354     0.71505357
H      1.65469408     1.28457055     1.86542893
H      0.24756161     0.73171185     2.78274597
H      1.83163321    -0.01542026     3.04644940
H     -0.72621589    -1.51277044     2.45279306
      18
Molecule       9506 -1732.49716808   CC1CCC1(O)C=O
C     -0.11281870     1.47376451    -0.00611749
C      0.08246356    -0.03014414     0.06932926
C      1.10361656    -0.72149249    -0.87560144
C      1.55241706    -1.61435449     0.30988729
C      0.86368435    -0.62469551     1.30338008
O      1.73355576     0.26489804     1.97390015
C      0.00264553    -1.25173618     2.37679091
O     -0.87007676    -2.05020448     2.14559516
H      0.83227801     2.01056248     0.12717799
H     -0.52292138     1.75815987    -0.98104669
H     -0.80311646     1.82817932     0.76618805
H     -0.87880709    -0.55020097     0.01434855
H      0.70433758    -1.22560950    -1.75806546
H      1.89116686    -0.03431464    -1.20366891
H      1.04933656    -2.58376915     0.31778548
H      2.62326389    -1.76138676     0.47382358
H      2.38983547     0.59309082     1.35187963
H      0.24080971    -0.91405392     3.40892386
      18
Molecule       9507 -1728.48863759   CC1COC1(C)C=O
C     -0.29886403     1.47719994    -0.05053179
C      0.05234034    -0.00368672    -0.06031543
C      1.34074878    -0.40058221    -0.81530751
O      2.01286799    -0.76522763     0.40641109
C      0.81567237    -0.60016482     1.18120418
C      1.03480813     0.25273084     2.42209909
C      0.19569106    -1.93946056     1.55833329
O      0.58246291    -3.01071883     1.17720389
H      0.57239889     2.09996869     0.17354569
H     -0.67475387     1.77811034    -1.03435688
H     -1.07787862     1.70413146     0.68451957
H     -0.82576431    -0.59072325    -0.34499545
H      1.24036804    -1.25463769    -1.49485359
H      1.85488391     0.41776723    -1.33346860
H      1.40261800     1.24522388     2.15592445
H      0.10909343     0.36487489     2.99616316
H      1.78168200    -0.22334965     3.06579698
H     -0.70541162    -1.84145561     2.21206776
      18
Molecule       9508 -1729.13873740   CC1OCC1(C)C=O
C     -0.34651903     1.44337120    -0.02852460
C      0.14709094     0.01009104    -0.05497642
O      1.35753907    -0.14639168    -0.82076192
C      2.06005453    -0.75614556     0.28293808
C      0.84291637    -0.61318756     1.21543114
C      1.00432247     0.27102690     2.45012054
C      0.18271188    -1.91748560     1.60333714
O      0.59297190    -3.01796402     1.33868022
H      0.41458938     2.12746650     0.35483641
H     -0.59584329     1.75442658    -1.04788098
H     -1.24931888     1.53589170     0.58461809
H     -0.64598119    -0.63991281    -0.45448236
H      2.34689008    -1.79164227     0.07438759
H      2.94410265    -0.17642828     0.57411037
H      1.41567655     1.24879992     2.18930065
H      0.04667134     0.43142912     2.95794189
H      1.68762783    -0.19622524     3.16764000
H     -0.77089598    -1.78427599     2.16811782
      16
Molecule       9509 -1543.83142615   CC1OCC1(O)C=O
C      0.01520178     1.45015834    -0.07654196
C      0.03624278    -0.04939023     0.11624054
O      0.89899869    -0.73234972    -0.82342149
C      1.57228291    -1.44335539     0.22731445
C      0.83610762    -0.63779878     1.33125723
O      1.60529929     0.24468122     2.10715399
C      0.01402479    -1.45504180     2.30575801
O     -0.76678587    -2.30464145     1.96319185
H      1.01706792     1.88534834    -0.01017420
H     -0.38439661     1.68443219    -1.06778425
H     -0.62185380     1.92640560     0.67507991
H     -0.97763396    -0.46664549     0.07439341
H      1.34248566    -2.51487846     0.22062417
H      2.65952334    -1.29430405     0.21162072
H      2.18935828     0.74603051     1.52963781
H      0.19423309    -1.20034247     3.37213127
      19
Molecule       9510 -1789.46373270   CN1CCC1(C)C=O
C     -0.15535104     1.49467414    -0.07472126
N     -0.06705922     0.06257962     0.13474330
C     -1.23459825    -0.66327200     0.66959927
C     -0.27295157    -1.60430488     1.43068670
C      0.83393864    -0.55195432     1.16610445
C      2.17892010    -1.00411832     0.61703963
C      1.02412979     0.39297789     2.34933073
O      0.33775894     0.41520818     3.34031303
H      0.82470923     1.89501378    -0.35602596
H     -0.84061160     1.68652685    -0.90786118
H     -0.52555022     2.05993282     0.79873452
H     -1.85146368    -0.06042747     1.35305250
H     -1.88049331    -1.09786421    -0.10101645
H     -0.50138537    -1.78355296     2.48003667
H     -0.08250831    -2.54595129     0.91356495
H      2.02782588    -1.60656185    -0.28183078
H      2.80664761    -0.14591440     0.34928002
H      2.72570778    -1.60055600     1.35654850
H      1.84923438     1.13197562     2.21493205
      16
Molecule       9511 -1548.40157761   OC1CCC1(O)C=O
O     -0.05794360     1.29839551    -0.17606198
C     -0.08850138    -0.10492733    -0.03927690
C      0.27166081    -0.74949778     1.31589218
C     -0.97198278    -1.66645021     1.16581565
C     -1.54216234    -0.71060180     0.07972899
O     -2.43797985     0.23756236     0.60369010
C     -2.09059191    -1.36063472    -1.17064962
O     -1.52995507    -2.25418653    -1.75600428
H      0.16139494     1.68144719     0.67871712
H      0.44621300    -0.55718033    -0.87899069
H      1.25382210    -1.21752275     1.40270961
H      0.14410758    -0.03775412     2.13858064
H     -0.72914052    -2.63825502     0.73228000
H     -1.61119390    -1.79131813     2.04016677
H     -2.11881579     1.09785728     0.29209263
H     -3.05864420    -0.93519902    -1.51825028
      18
Molecule       9512 -1739.10233275   CC1(CO)CCC1=O
C     -0.11697908     1.60186040     0.02552275
C     -0.05117584     0.07428167    -0.06589617
C     -1.43709835    -0.56339115     0.12273928
O     -1.96966228    -0.27306719     1.39861358
C      0.83403454    -0.47325873    -1.23839183
C      1.96197393    -0.86663111    -0.23179398
C      0.97107702    -0.55816425     0.89368668
O      0.90775583    -0.83968613     2.06183465
H      0.87935015     2.05565960     0.01488928
H     -0.67825463     2.00230459    -0.82613146
H     -0.62770792     1.90011975     0.94379131
H     -2.14203770    -0.16316237    -0.61592606
H     -1.36627847    -1.65068906    -0.04703912
H     -1.31238869    -0.56198991     2.04683769
H      0.39172667    -1.34009830    -1.73546585
H      1.11120118     0.26346593    -1.99374483
H      2.35052796    -1.88763072    -0.25718021
H      2.81064890    -0.17515832    -0.23365155
      17
Molecule       9513 -1633.45860361   CC1(CO)CNC1=O
C     -0.08543928     1.60550972    -0.05967534
C     -0.05156585     0.08123431    -0.06989811
C     -1.43705895    -0.53758543     0.16850370
O     -1.92825009    -0.19460245     1.44774180
C      0.81160499    -0.58519030    -1.19129877
N      1.70951631    -1.06016779    -0.12910696
C      0.96118802    -0.56861948     0.90535806
O      1.02589104    -0.67646541     2.10707781
H      0.92045700     2.03125904    -0.12532229
H     -0.67284925     1.98155313    -0.90486713
H     -0.55463227     1.95873567     0.86122131
H     -2.16090368    -0.15585371    -0.56117862
H     -1.37935115    -1.63116854     0.03577231
H     -1.24214117    -0.43286800     2.08748679
H      0.31211628    -1.38921255    -1.74246379
H      1.27996485     0.10976903    -1.89430087
H      2.46514230    -1.72996216    -0.14028545
      17
Molecule       9514 -1618.95497725   CC1(CO)COC1=N
C     -0.11010398     1.60493056    -0.00567060
C     -0.03792988     0.08110058    -0.05203332
C     -1.42023834    -0.57051793     0.13031629
O     -1.95666159    -0.26988550     1.39869502
C      0.87558441    -0.53496411    -1.14139109
O      1.76359680    -1.07303119    -0.10300001
C      0.96413169    -0.56180949     0.88790248
N      1.01260427    -0.67283602     2.13945324
H      0.88589884     2.05709040    -0.01397224
H     -0.66795663     1.98391963    -0.86910016
H     -0.62981076     1.92021987     0.90136987
H     -2.12412095    -0.18075695    -0.61432380
H     -1.33526550    -1.65833022    -0.02963621
H     -1.28708610    -0.51476041     2.05535479
H      0.44950198    -1.34590882    -1.73779185
H      1.40820543     0.17383104    -1.77922856
H      1.80473944    -1.23699909     2.45010563
      16
Molecule       9515 -1568.61052006   CC1(CO)COC1=O
C     -0.04343553     1.57270473    -0.09899341
C     -0.06150813     0.04704393    -0.07113879
C     -1.47410637    -0.51549912     0.17073443
O     -1.98522805    -0.09847516     1.41819264
C      0.78998109    -0.68652235    -1.13158662
O      1.65504428    -1.23277813    -0.07684758
C      0.92745647    -0.60856558     0.89744177
O      1.06456020    -0.67940384     2.08073386
H      0.97567600     1.96537994    -0.16044721
H     -0.60644930     1.94100158    -0.96344603
H     -0.51579025     1.96334466     0.80461989
H     -2.16335929    -0.13688797    -0.59247203
H     -1.45393193    -1.61401439     0.08473361
H     -1.36264178    -0.38419307     2.09960576
H      0.30268698    -1.49675647    -1.67879300
H      1.36288935    -0.05097913    -1.80934219
      17
Molecule       9516 -1611.83839236   CC1(CO)NCC1=O
C     -0.28005715     1.65466460     0.11810652
C     -0.00301187     0.15696914     0.05477777
C     -1.27209434    -0.66797721    -0.24695228
O     -1.65085403    -0.57251799    -1.61097016
N      1.14771848    -0.22575187    -0.81985384
C      1.78412335    -1.05419144     0.23904522
C      0.77916695    -0.45720622     1.23469672
O      0.65773517    -0.43696873     2.42296204
H      0.64866214     2.20984853     0.26682931
H     -0.72701014     2.01355621    -0.81667676
H     -0.96392426     1.88414250     0.94156200
H     -1.07919649    -1.73240677    -0.07574687
H     -2.08477657    -0.36555481     0.42871684
H     -1.95054682     0.32654510    -1.78022651
H      0.84430563    -0.74308394    -1.63877355
H      1.67470005    -2.14263829     0.13492025
H      2.83949620    -0.82827778     0.42587870
      16
Molecule       9517 -1549.87622486   CC1(CO)OCC1=O
C     -0.26543184     1.63908486     0.19658914
C     -0.07008136     0.13592910     0.10450737
C     -1.36047674    -0.62170432    -0.24065528
O     -1.76729283    -0.31012341    -1.55611965
O      0.95648320    -0.23687020    -0.87775669
C      1.77554571    -0.92838978     0.08837141
C      0.78926234    -0.52954875     1.19146797
O      0.71649808    -0.65912817     2.37487387
H      0.69375023     2.15462974     0.28627703
H     -0.78072424     1.99586239    -0.69899374
H     -0.87647942     1.87974569     1.07205706
H     -1.20038737    -1.70373481    -0.11474561
H     -2.16835290    -0.32078796     0.43309741
H     -1.00837728    -0.50427825    -2.12120735
H      1.85355486    -2.00641184    -0.10098676
H      2.78227576    -0.50244642     0.17699912
      20
Molecule       9518 -1924.97377502   CCC1(C)CCC1=O
C      0.13814994     1.43005841     0.24618306
C     -0.07014626    -0.06821687    -0.00132409
C     -1.54563540    -0.50943179    -0.11165178
C     -2.29650655     0.19858397    -1.23910733
C     -1.70812742    -2.07037594    -0.04708662
C     -2.25546742    -1.98269215     1.40919113
C     -2.25452202    -0.45379599     1.26104676
O     -2.68324332     0.44676658     1.92602372
H      1.19785250     1.64642374     0.41270332
H     -0.18942510     2.03047197    -0.60746812
H     -0.42096118     1.76513237     1.12461723
H      0.44174003    -0.37282711    -0.92425264
H      0.40620332    -0.63597725     0.80879343
H     -1.78723006     0.04887146    -2.19810397
H     -3.31650922    -0.18673883    -1.33689349
H     -2.36765794     1.27342804    -1.05284576
H     -2.44246054    -2.45292997    -0.75923883
H     -0.78061289    -2.63410153    -0.16474223
H     -3.23525477    -2.42539004     1.60697567
H     -1.56335085    -2.33248808     2.18165606
      19
Molecule       9519 -1819.42291728   CCC1(C)CNC1=O
C      0.07201473     1.53993768     0.12998128
C     -0.02516505     0.02615228    -0.09675725
C     -1.45889310    -0.52382103    -0.06262858
C     -2.36897469     0.06529726    -1.13888223
C     -1.54181910    -2.08315959     0.08191590
N     -2.13194338    -1.86648694     1.40410590
C     -2.09084839    -0.49655226     1.36155911
O     -2.41894740     0.35901951     2.14286792
H      1.11901924     1.84974744     0.20143364
H     -0.38070730     2.10248420    -0.69207928
H     -0.43692715     1.82610373     1.05435433
H      0.42955715    -0.23918670    -1.06097138
H      0.56292754    -0.49008045     0.67278564
H     -1.93848867    -0.07676582    -2.13670632
H     -3.35597774    -0.40792319    -1.12424086
H     -2.51589283     1.13688579    -0.98090415
H     -2.20849631    -2.57979878    -0.63078190
H     -0.57503243    -2.59727274     0.10101957
H     -2.43873244    -2.50583979     2.12223923
      19
Molecule       9520 -1804.56600309   CCC1(C)COC1=N
C     -0.09229793     1.60787442     0.00625902
C      0.07615013     0.08485749     0.01427001
C      0.75496705    -0.48811063    -1.24185984
C      2.16741832     0.05101443    -1.47108995
C      0.60644614    -2.02584531    -1.39681780
O     -0.23607937    -1.83813613    -2.57709267
C     -0.12528614    -0.46769332    -2.48607648
N     -0.60600645     0.43799397    -3.20966040
H      0.87216308     2.12317270     0.04167032
H     -0.61718363     1.93362894    -0.89586868
H     -0.66900392     1.93135177     0.87804694
H      0.66131001    -0.22523258     0.89066598
H     -0.90948847    -0.38525168     0.11986415
H      2.79574914    -0.12416388    -0.59073406
H      2.64039866    -0.43387271    -2.33049562
H      2.14625566     1.12509070    -1.66978539
H      1.51602557    -2.57595108    -1.65185787
H      0.05706660    -2.54137228    -0.60465932
H     -1.16326112     0.05055058    -3.97335137
      18
Molecule       9521 -1755.56692620   CCC1(C)COC1=O
C     -0.10836374     1.59594075    -0.00442127
C      0.09619305     0.07723451     0.03487209
C      0.77024683    -0.50366549    -1.22033226
C      2.17495765     0.04606621    -1.47178014
C      0.61561393    -2.03538108    -1.38604719
O     -0.24233842    -1.83893313    -2.55663739
C     -0.13484667    -0.47466580    -2.46431862
O     -0.63225716     0.34254407    -3.17253746
H      0.84335932     2.13527305     0.00483314
H     -0.65555631     1.89215187    -0.90365774
H     -0.68000315     1.92478634     0.86830494
H      0.70197568    -0.19930288     0.90799492
H     -0.87619223    -0.41329741     0.16700380
H      2.81421816    -0.11811153    -0.59750286
H      2.64377634    -0.43967037    -2.33304960
H      2.14319655     1.11937390    -1.67432412
H      1.51844400    -2.58616172    -1.65935764
H      0.07173448    -2.55538844    -0.59421796
      19
Molecule       9522 -1800.03789476   CCC1(C)NCC1=O
C      0.13572048     1.53569124     0.18737802
C     -0.01945996     0.02990304    -0.04553526
C      0.65221020    -0.47069571    -1.33209023
C      0.02387978     0.09551449    -2.60910538
N      2.15289373    -0.37674447    -1.28029103
C      2.33859179    -1.83283873    -1.52576256
C      0.81819931    -2.00437392    -1.39719960
O      0.06602690    -2.93140947    -1.34929798
H      1.19395317     1.81478851     0.17801882
H     -0.38187482     2.12674741    -0.57469479
H     -0.27885069     1.81960107     1.15923020
H      0.42506572    -0.50830664     0.79907332
H     -1.07890788    -0.25152096    -0.07617841
H      0.15946281     1.18062070    -2.66048452
H      0.47747175    -0.34407305    -3.50369507
H     -1.04951507    -0.11490412    -2.63801148
H      2.53874788     0.20192122    -2.01795119
H      2.71283092    -2.11167375    -2.52009089
H      2.94449159    -2.34773685    -0.77206338
      18
Molecule       9523 -1737.34467873   CCC1(C)OCC1=O
C      0.27726969     1.48515745     0.21293293
C     -0.02375612     0.01426805    -0.09329610
C      0.59534285    -0.47775399    -1.40646131
C      0.04843561     0.19628278    -2.65853557
O      2.05945619    -0.41829915    -1.35976235
C      2.22873926    -1.84599072    -1.42348352
C      0.70773242    -2.01154254    -1.49886068
O     -0.06152142    -2.91886517    -1.59131711
H      1.35588570     1.66473187     0.19675646
H     -0.19193282     2.15922111    -0.50971017
H     -0.09839649     1.75275537     1.20481430
H      0.36039783    -0.60916238     0.72274397
H     -1.10504664    -0.16209338    -0.13792890
H      0.25550376     1.26947040    -2.63770296
H      0.51158302    -0.21974409    -3.55734165
H     -1.03371328     0.04898268    -2.72631228
H      2.78159457    -2.17697865    -2.31201230
H      2.70255875    -2.26831731    -0.52786512
      17
Molecule       9524 -1633.46362368   CCC1(N)COC1=O
C     -0.09495983     1.59938379    -0.01966315
C      0.10163294     0.07906292     0.02331505
C      0.77405883    -0.49730706    -1.22841784
N      2.12734838     0.00477659    -1.37516927
C      0.63856139    -2.02987523    -1.39093239
O     -0.27851601    -1.85061614    -2.51699618
C     -0.15414120    -0.48267661    -2.47300845
O     -0.63342884     0.31434534    -3.21614423
H      0.86015153     2.13446616     0.00025366
H     -0.63857908     1.90128567    -0.91947457
H     -0.66502508     1.93375526     0.85173887
H      0.71397114    -0.20084046     0.88853260
H     -0.87245413    -0.40874461     0.14543771
H      2.53669714    -0.31008097    -2.25042619
H      2.12182768     1.01929367    -1.41265324
H      1.54913847    -2.54361508    -1.70753668
H      0.15454114    -2.56976756    -0.57473055
      18
Molecule       9525 -1739.78318053   CCC1(O)CCC1=O
C     -0.36205996     1.40715524     0.09482186
C     -0.05376879    -0.08612049    -0.03506441
C      0.88543582    -0.40947830    -1.20678796
O      2.10966225     0.26648894    -1.04537593
C      0.93552577    -1.94540907    -1.53357790
C     -0.09685416    -1.74151833    -2.68850773
C      0.24800391    -0.25195589    -2.59879751
O      0.31056111     0.64848725    -3.39039505
H      0.56342493     1.97567283     0.21460438
H     -0.87956493     1.78765672    -0.79188324
H     -0.99721457     1.59906480     0.96442675
H      0.43751440    -0.45098573     0.87566365
H     -0.98072288    -0.66250338    -0.14256205
H      2.22523581     0.83659097    -1.81567315
H      1.92128660    -2.22669145    -1.90743398
H      0.64046028    -2.61455060    -0.72404511
H      0.09422932    -2.21459676    -3.65337110
H     -1.12614625    -1.95463238    -2.38564707
      17
Molecule       9526 -1633.48495901   CCC1(O)CNC1=O
C     -0.08948154     1.56576342     0.09043189
C      0.02564345     0.03791133     0.05403386
C      0.74529383    -0.47167583    -1.19295028
O      2.06768420     0.01870821    -1.29719504
C      0.67692226    -2.01027656    -1.44412454
N     -0.14532401    -1.71314430    -2.62598593
C     -0.04463858    -0.35185004    -2.53278588
O     -0.38982805     0.56250089    -3.23745960
H      0.90220496     2.02770792     0.12198267
H     -0.61438501     1.94168927    -0.79276333
H     -0.63456229     1.89404502     0.97974509
H      0.57608344    -0.31985842     0.93316401
H     -0.97208545    -0.41661402     0.09317560
H      2.02064573     0.88014184    -1.72762925
H      1.65441651    -2.44264610    -1.67230130
H      0.16387084    -2.59865176    -0.67789978
H     -0.47756810    -2.30301123    -3.37500903
      17
Molecule       9527 -1618.76609690   CCC1(O)COC1=N
C      0.12298888     1.59540951    -0.02206561
C      0.07294979     0.06466900    -0.01033723
C      0.70031831    -0.56443645    -1.25561980
O      2.05848752    -0.20740545    -1.41664838
C      0.46999919    -2.08250351    -1.43765583
O     -0.35740783    -1.82099242    -2.62151270
C     -0.11776424    -0.47142572    -2.54065901
N     -0.43003560     0.47811552    -3.29881309
H      1.15872882     1.94810431    -0.03918758
H     -0.39256323     1.99868796    -0.89852094
H     -0.35079841     2.00484719     0.87439823
H      0.61074970    -0.32466386     0.86307654
H     -0.96541557    -0.27897371     0.07267529
H      2.08092112     0.62787990    -1.89728468
H      1.36907518    -2.64104824    -1.70245861
H     -0.10737342    -2.59259684    -0.66391673
H     -0.95400170     0.15936064    -4.11582254
      16
Molecule       9528 -1568.41285458   CCC1(O)COC1=O
C      0.01687620     1.60254056    -0.00933924
C      0.08577005     0.07293141     0.01935029
C      0.74686257    -0.51947576    -1.22427193
O      2.06175273    -0.03760032    -1.29027736
C      0.51100586    -2.04112166    -1.43474140
O     -0.37059852    -1.75504864    -2.56741285
C     -0.11336300    -0.40735604    -2.51062538
O     -0.47126862     0.43630364    -3.26809720
H      1.01942521     2.03053425    -0.07677119
H     -0.55932893     1.95379742    -0.87013016
H     -0.45978565     1.98096442     0.89926890
H      0.66362047    -0.26746818     0.88753266
H     -0.91873529    -0.35475469     0.11664285
H      2.41583732    -0.18239529    -2.17418141
H      1.39340505    -2.59844742    -1.75807760
H     -0.02370041    -2.57779046    -0.64885236
      18
Molecule       9529 -1676.07653671   CNC1(C)COC1=N
C     -0.11959844     1.50483484    -0.01113928
N      0.08006471     0.05463160    -0.00490236
C      0.74410212    -0.49590065    -1.18226669
C      2.16963919    -0.00207155    -1.44740461
C      0.54017220    -2.03058331    -1.28505799
O     -0.31002507    -1.85106830    -2.46133823
C     -0.16620834    -0.48538631    -2.40972129
N     -0.63139773     0.41570986    -3.14823467
H      0.80844662     2.09873245    -0.00558909
H     -0.69093186     1.78071356    -0.90043504
H     -0.70230341     1.78059059     0.87265403
H      0.60803123    -0.21439425     0.82057338
H      2.81275066    -0.21488788    -0.58556948
H      2.60320141    -0.48872555    -2.32651388
H      2.17802642     1.07561818    -1.62803780
H      1.42265358    -2.62603759    -1.53176781
H     -0.02300588    -2.47243620    -0.46101366
H     -1.22208178     0.02653036    -3.88570438
      17
Molecule       9530 -1626.77688278   CNC1(C)COC1=O
C     -0.12367293     1.49473677    -0.01047220
N      0.09784187     0.04730168     0.01703924
C      0.75786340    -0.50877576    -1.15837044
C      2.17519435    -0.00475441    -1.44714901
C      0.55215471    -2.03786330    -1.27489561
O     -0.30624815    -1.85012111    -2.44748539
C     -0.18162072    -0.49047611    -2.38489396
O     -0.67907956     0.32296125    -3.09678206
H      0.79518673     2.10187815    -0.02984065
H     -0.71497266     1.74955863    -0.89310174
H     -0.69701908     1.77655889     0.87704674
H      0.63420386    -0.20177040     0.84318830
H      2.83170275    -0.21050575    -0.59402612
H      2.60142069    -0.49000979    -2.33082144
H      2.17389960     1.07312335    -1.62800934
H      1.43067703    -2.63223865    -1.53427665
H     -0.01036113    -2.48674272    -0.45519089
      18
Molecule       9531 -1731.75043181   COC1(C)CCC1=O
C     -0.07034043     1.53581589     0.10478510
O     -0.17367005     0.11869776     0.11742158
C      0.62427359    -0.55206752     1.06671192
C      0.29678031    -0.18662402     2.51545596
C      0.65319170    -2.08589937     0.78486377
C      2.21096586    -2.08826957     0.77960150
C      2.15543729    -0.55317822     0.76503617
O      2.94434910     0.30917819     0.50114607
H      0.97157217     1.86373722     0.02417656
H     -0.62387236     1.87396686    -0.77437962
H     -0.52272866     1.99134468     0.99619381
H     -0.77069287    -0.34436054     2.70114525
H      0.86401728    -0.81310029     3.21088177
H      0.54301974     0.85593262     2.73399129
H      0.16776565    -2.71268092     1.53396439
H      0.22939797    -2.29507973    -0.19817577
H      2.66243672    -2.47365471     1.69951591
H      2.71780592    -2.54928616    -0.07117921
      17
Molecule       9532 -1625.95108032   COC1(C)CNC1=O
C     -0.12001925     1.38656272     0.02627705
O      0.15500231    -0.00839435     0.05101573
C      0.74144458    -0.53006312    -1.11872133
C      2.13762654     0.00724565    -1.40419111
C      0.58596879    -2.08260129    -1.13374088
N     -0.23547805    -1.92652149    -2.33882852
C     -0.22450530    -0.55692636    -2.35641401
O     -0.76821758     0.26504758    -3.04825025
H      0.79839568     1.98781293     0.06596126
H     -0.69303978     1.66836866    -0.86383318
H     -0.71064554     1.59678823     0.92077454
H      2.77564991    -0.11175630    -0.52266521
H      2.59074742    -0.53066381    -2.24204704
H      2.10415850     1.06653770    -1.67232487
H      1.50686136    -2.65299226    -1.28683417
H      0.04329700    -2.45507506    -0.26127978
H     -0.77482136    -2.59277477    -2.87177866
      17
Molecule       9533 -1611.15817210   COC1(C)COC1=N
C     -0.06502405     1.44020070    -0.01623969
O      0.12681064     0.03169347     0.01701907
C      0.71438379    -0.53242700    -1.13214905
C      2.14240278    -0.06639615    -1.38922701
C      0.47310952    -2.05945925    -1.14257276
O     -0.33819665    -1.93476110    -2.35495189
C     -0.19417693    -0.56655168    -2.36781283
N     -0.66939039     0.30306837    -3.13705488
H      0.88557168     1.98636281     0.04782074
H     -0.59724066     1.75128770    -0.92194526
H     -0.66614101     1.68522798     0.86215258
H      2.74946567    -0.21069290    -0.49006179
H      2.58898345    -0.63271931    -2.21142978
H      2.16596009     0.99024856    -1.66667299
H      1.34249218    -2.69682068    -1.31667295
H     -0.12429314    -2.41569656    -0.30208592
H     -1.27029109    -0.11433548    -3.85093994
      16
Molecule       9534 -1561.33203773   COC1(C)COC1=O
C     -0.06045664     1.43614502     0.00027883
O      0.14506517     0.02894352     0.04260378
C      0.72750965    -0.53734602    -1.10611535
C      2.14825008    -0.06313655    -1.38653799
C      0.48592816    -2.06039859    -1.13128494
O     -0.33689280    -1.92777474    -2.33748512
C     -0.20912271    -0.56456945    -2.34489970
O     -0.71313692     0.21456995    -3.08976524
H      0.88577525     1.99148341     0.03543509
H     -0.61863819     1.73508320    -0.89419632
H     -0.64351502     1.68376869     0.88955137
H      2.76912188    -0.20325020    -0.49631086
H      2.58671192    -0.62763685    -2.21450368
H      2.16332591     0.99403272    -1.66295321
H      1.35256054    -2.69558227    -1.32162634
H     -0.10694060    -2.42667514    -0.29274590
      16
Molecule       9535 -1497.73207052   NC1(CO)COC1=N
N     -0.03555351     1.53249684     0.17574833
C     -0.04406747     0.09135841     0.05851236
C      0.81547953    -0.50928829     1.17785418
O      2.16007268    -0.10067642     1.02769780
C     -1.42198271    -0.57238344    -0.18419608
O     -0.91652476    -1.18517189    -1.42015331
C      0.30573959    -0.57937203    -1.27085687
N      1.35343318    -0.62231668    -1.96463396
H      0.91509702     1.82346831     0.39040275
H     -0.28932194     1.97451948    -0.70255097
H      0.47394915    -0.12956039     2.14637161
H      0.71424039    -1.60520455     1.17758722
H      2.43987441    -0.36538230     0.13844150
H     -1.74323288    -1.33854830     0.52547471
H     -2.23377498     0.12663565    -0.39562206
H      1.25173645    -1.21145223    -2.79255690
      15
Molecule       9536 -1447.15417981   NC1(CO)COC1=O
N     -0.14654348     1.49426389     0.17762829
C     -0.04978987     0.05739567     0.08703287
C      0.87615737    -0.45753439     1.19674974
O      2.17712124     0.07616890     1.04179393
C     -1.36793057    -0.72498389    -0.11090101
O     -0.84135163    -1.32790703    -1.34183142
C      0.32550721    -0.61731376    -1.25446110
O      1.25602254    -0.63020901    -2.00094956
H      0.78011744     1.86711497     0.36626050
H     -0.47039154     1.90701128    -0.69133263
H      0.50771330    -0.10526757     2.16551103
H      0.87885818    -1.55744453     1.20399282
H      2.51474950    -0.21863334     0.18593330
H     -1.60799612    -1.49708918     0.62318003
H     -2.23945265    -0.10296310    -0.32189298
      16
Molecule       9537 -1553.51891733   OCC1(O)CCC1=O
O      0.03202085     1.37389240     0.01896220
C      0.04445669    -0.04653682    -0.04515708
C     -1.39943305    -0.54086021    -0.07297622
O     -2.09949838     0.05106088    -1.14447796
C     -1.69955509    -2.06140916     0.04813994
C     -2.51750919    -1.83091896     1.36101196
C     -2.09409948    -0.35828135     1.30697155
O     -2.15522495     0.57633308     2.05971650
H     -0.40625504     1.61224040     0.84813387
H      0.55242343    -0.31673624    -0.97722784
H      0.59953420    -0.49170133     0.79374826
H     -1.77926579     0.96421915    -1.18390943
H     -2.27558455    -2.44000088    -0.79590518
H     -0.80732261    -2.67658768     0.18374164
H     -3.59760894    -1.96000962     1.24141509
H     -2.20470855    -2.36980109     2.25921361
      15
Molecule       9538 -1447.72897848   OCC1(O)CNC1=O
O     -0.03160697     1.41802689    -0.01598321
C      0.03786712    -0.00076029    -0.06456587
C     -1.39003128    -0.53853773    -0.08531091
O     -2.09900561    -0.02651444    -1.17892683
C     -1.63043832    -2.05803401     0.13946009
N     -2.22555166    -1.70478591     1.43758517
C     -2.05270078    -0.35405243     1.31805476
O     -2.25808569     0.58999633     2.04234023
H     -0.50293894     1.64757266     0.79829776
H      0.55772561    -0.25829581    -0.99323586
H      0.60430015    -0.41764533     0.78112329
H     -1.81581401     0.89545684    -1.26044886
H     -2.33394861    -2.48778361    -0.57741127
H     -0.73115434    -2.67825444     0.21209110
H     -2.54457778    -2.27598645     2.20637541
      15
Molecule       9539 -1433.30065326   OCC1(O)COC1=N
O     -0.12958258     1.47994947    -0.06587461
C      0.02166483     0.06948148    -0.04521805
C     -1.37436891    -0.55253900    -0.04445672
O     -2.10348333    -0.13414537    -1.16356074
C     -1.53981505    -2.05379120     0.26241907
O     -2.14286996    -1.72785739     1.56280128
C     -2.04543122    -0.38140212     1.31844207
N     -2.33125727     0.62735230     2.00973200
H     -0.61518315     1.72180413     0.73787351
H      0.55557671    -0.20577777    -0.96059120
H      0.60631854    -0.27442059     0.82023884
H     -1.87676100     0.79936002    -1.28466503
H     -2.25409554    -2.55985212    -0.38845866
H     -0.63056697    -2.64438929     0.39446880
H     -2.73949463     0.38484938     2.91383138
      14
Molecule       9540 -1382.41277287   OCC1(O)COC1=O
O     -0.05326970     1.46662776    -0.14954171
C      0.05061106     0.05322617    -0.06518530
C     -1.36043817    -0.53668352    -0.05155048
O     -2.09450314    -0.09475463    -1.15414918
C     -1.52720399    -2.03417576     0.25829371
O     -2.08581573    -1.71248255     1.57820283
C     -2.02284696    -0.36647016     1.33895713
O     -2.34236911     0.53134679     2.05399298
H     -0.46067702     1.77864567     0.66942128
H      0.57819665    -0.27362626    -0.96707871
H      0.62489481    -0.27131158     0.81377356
H     -1.81387162     0.81953575    -1.30672534
H     -2.26565031    -2.53327709    -0.36994924
H     -0.61877211    -2.63106373     0.36049060
      20
Molecule       9541 -1850.42753263   CC1(CO)CCC1O
C     -0.08452675     1.52287911     0.08257294
C     -0.04333487    -0.00397177     0.00495932
C     -1.42736427    -0.58803599    -0.27147482
O     -1.97599828    -0.20101679    -1.52500008
C      1.12461836    -0.52634177    -0.88946108
C      1.99655370    -0.71658036     0.38239243
C      0.70068118    -0.64807846     1.22760259
O      0.69740698    -0.01063689     2.48039574
H      0.90990616     1.95378520     0.24538060
H     -0.45465823     1.94814301    -0.85665843
H     -0.73465023     1.86161753     0.89715260
H     -1.35812517    -1.68103881    -0.30994658
H     -2.10746460    -0.33481872     0.55849381
H     -2.25756684     0.71572698    -1.45721240
H      0.87558456    -1.47451403    -1.37279592
H      1.50262351     0.15862030    -1.65139949
H      2.60749375    -1.61822955     0.46469266
H      2.63968278     0.15015418     0.57036732
H      0.30611480    -1.65257273     1.41600398
H      1.12107622     0.84791800     2.38044019
      18
Molecule       9542 -1665.46221404   CC1(CO)OCC1O
C     -0.28661025     1.62884901     0.21003768
C     -0.08535175     0.12727220     0.13714745
C     -1.36366283    -0.62804113    -0.23591018
O     -1.73745702    -0.33987587    -1.56721472
O      0.93522677    -0.22850725    -0.85448668
C      1.76115575    -0.86058734     0.14522560
C      0.75147619    -0.52861511     1.26621858
O      1.16709911     0.38858706     2.24892255
H      0.66468465     2.14142333     0.35920490
H     -0.74604300     1.97340811    -0.71995527
H     -0.94886811     1.88444498     1.04284835
H     -1.20263995    -1.70956549    -0.09310661
H     -2.19480951    -0.32455134     0.41037432
H     -0.94103502    -0.49085054    -2.09324503
H      1.92672945    -1.92417141    -0.06557409
H      2.72607953    -0.35268302     0.26199005
H      0.26977898    -1.40570863     1.71785492
H      1.65921006    -0.08874757     2.92376470
      22
Molecule       9543 -2035.67836803   CC1CCC1(C)CO
C     -0.08479954     1.56584394    -0.09894740
C      0.04937303     0.05467663     0.02520583
C      1.04705632    -0.69667532    -0.89770036
C      1.39600913    -1.63334389     0.28776691
C      0.76108769    -0.59652539     1.26720818
C      1.81591722     0.29264924     1.92942245
C     -0.19214275    -1.16890116     2.30696951
O      0.55523364    -1.95109753     3.23016125
H      0.88498267     2.06736009    -0.02059947
H     -0.51593127     1.83376416    -1.07030923
H     -0.73912253     1.98104841     0.67611459
H     -0.94413922    -0.40023741    -0.07857191
H      0.64410821    -1.15343724    -1.80520192
H      1.89105118    -0.06056086    -1.18318037
H      0.82906469    -2.56833854     0.26072132
H      2.44968726    -1.87519602     0.44596351
H      2.54343488     0.66816254     1.20304277
H      1.35840978     1.15827936     2.42219314
H      2.35644052    -0.27905666     2.68807968
H     -0.71929473    -0.34580351     2.81993652
H     -0.95488929    -1.78386174     1.80225781
H     -0.05026772    -2.29933686     3.89058606
      20
Molecule       9544 -1853.91523026   CC1CCC1(O)CO
C      0.42720781     1.59964735    -0.14622093
C     -0.01526950     0.16508499     0.12459910
C      0.62532838    -0.89950097    -0.81807627
C      1.61393094    -1.28773458     0.31541080
C      0.70685703    -0.51952805     1.32377813
O      1.34112570     0.37434086     2.20921572
C     -0.21860763    -1.43554183     2.11547172
O      0.59094361    -2.08304947     3.09585370
H      1.51534084     1.67377943    -0.23329138
H     -0.01413801     1.96100379    -1.08129074
H      0.11903353     2.26701677     0.66315634
H     -1.10955627     0.12794619     0.18724221
H     -0.06343173    -1.70721433    -1.07960384
H      1.06657100    -0.51414637    -1.74064253
H      1.78552776    -2.34907940     0.50900142
H      2.57841414    -0.78502882     0.21684524
H      1.58554305    -0.15150162     2.98202978
H     -1.00021350    -0.82494836     2.59138201
H     -0.70424894    -2.16655022     1.45240427
H      0.01726327    -2.49963772     3.74452497
      20
Molecule       9545 -1852.85599428   CC1COC1(C)CO
C     -0.23464062     1.48063038    -0.09565857
C      0.04470542    -0.01455354    -0.02232469
C      1.34017834    -0.50990299    -0.70106402
O      1.89919269    -0.95314677     0.55420330
C      0.67208761    -0.60850191     1.27566167
C      0.97040678     0.31002006     2.44794025
C      0.03186241    -1.92475789     1.73137966
O      0.94702030    -2.68441507     2.49406995
H      0.64504474     2.07345023     0.17269601
H     -0.52535703     1.76287711    -1.11335150
H     -1.05227980     1.76974187     0.57271627
H     -0.84552227    -0.56849190    -0.33629593
H      1.22234061    -1.33449286    -1.41483086
H      1.95744687     0.27082013    -1.16315988
H      1.58040308     1.16190430     2.14034292
H      0.04185864     0.68452485     2.89225963
H      1.51198889    -0.25050844     3.21451373
H     -0.84175656    -1.73368674     2.36512063
H     -0.31032456    -2.48539907     0.84616136
H      1.75241899    -2.71649439     1.96049931
      20
Molecule       9546 -1848.69497899   CC1OCC1(C)CO
C     -0.25722079     1.45967511    -0.06506455
C      0.08219447    -0.01867998    -0.00190809
O      1.23420739    -0.34906583    -0.81473582
C      1.99677462    -0.76262273     0.33796230
C      0.77409309    -0.60033305     1.27108686
C      0.95099646     0.29774614     2.48983137
C      0.16601249    -1.94503621     1.65727431
O      1.04709117    -2.58735654     2.56765530
H      0.59192507     2.08199881     0.22951666
H     -0.53161516     1.72705396    -1.09031654
H     -1.10628145     1.69426975     0.58633245
H     -0.79297968    -0.60399096    -0.32242074
H      2.39111029    -1.77994315     0.23767952
H      2.82941197    -0.07710540     0.54389515
H      1.43823132     1.24209724     2.23358323
H     -0.01472900     0.53034635     2.95355144
H      1.56339510    -0.21119525     3.23875248
H     -0.82767537    -1.78302692     2.10840962
H      0.02413635    -2.55216637     0.74969192
H      0.68616374    -3.45243557     2.78091157
      18
Molecule       9547 -1666.30558676   CC1OCC1(O)CO
C     -0.20308593     1.47911971     0.07872724
C      0.07791276    -0.00915775     0.00311894
O      1.19041547    -0.33222576    -0.86921517
C      2.00746009    -0.76628086     0.23821600
C      0.80627987    -0.65265889     1.21039700
O      0.96164831     0.19646734     2.31780799
C      0.21251212    -1.98165648     1.65158403
O      1.06901526    -2.48159292     2.67561433
H      0.67114911     2.02712891     0.43649397
H     -0.47337815     1.85079469    -0.91428267
H     -1.03390096     1.67717869     0.76324593
H     -0.82491852    -0.55063236    -0.31528718
H      2.43207815    -1.76372295     0.07781708
H      2.80976167    -0.05506914     0.46862697
H      1.24792523    -0.37004708     3.04656706
H     -0.80441154    -1.80935969     2.03491892
H      0.15184972    -2.67376924     0.79991627
H      0.63551349    -3.22018941     3.11169022
      24
Molecule       9548 -2223.14305684   CCC1(C)CCC1C
C      0.25524640     1.55658525     0.20787890
C      0.30577181     0.03200199     0.04474350
C      0.73223875    -0.46088798    -1.35034264
C     -0.19689950     0.06015624    -2.44504467
C      2.26553166    -0.26606418    -1.59532009
C      2.50576979    -1.73680746    -1.16970676
C      0.99611985    -2.01482315    -1.39151736
C      0.26600193    -2.97330602    -0.46075997
H      1.20835956     2.02326241    -0.06341731
H     -0.52344106     2.00846969    -0.41356661
H      0.04144991     1.82547993     1.24713077
H      0.99396479    -0.37565257     0.79560871
H     -0.68132106    -0.38519864     0.28343954
H     -0.16878851     1.15207642    -2.52247872
H      0.08901455    -0.34388395    -3.42204462
H     -1.23762466    -0.23132899    -2.25568424
H      2.48915218    -0.10227089    -2.65383299
H      2.76877119     0.51282202    -1.01593625
H      3.21674137    -2.32468005    -1.75586301
H      2.78509914    -1.82038448    -0.11454760
H      0.84733715    -2.34877019    -2.42587855
H      0.40259367    -2.70752753     0.59225665
H     -0.81099865    -2.99364378    -0.66346198
H      0.64256351    -3.99423619    -0.59196891
      22
Molecule       9549 -2037.65941543   CCC1(C)CCC1O
C      0.07739626     1.53677932    -0.05595120
C     -0.03964397     0.01803112     0.11794986
C     -1.47754620    -0.53008825     0.05419603
C     -2.37863873     0.08479503     1.12252547
C     -2.04359212    -0.54585205    -1.40625612
C     -1.59804100    -2.02607567    -1.55000907
C     -1.49110373    -2.09032358    -0.00528085
O     -0.37775208    -2.71946558     0.58883993
H      1.12924066     1.83834292    -0.08401158
H     -0.38596216     1.87667731    -0.98880862
H     -0.39589690     2.08198932     0.76616160
H      0.56669474    -0.47786808    -0.64828315
H      0.40194395    -0.27757878     1.07627349
H     -2.50930436     1.16160927     0.97464264
H     -3.37486121    -0.37022190     1.10156759
H     -1.96231333    -0.06634354     2.12561892
H     -3.13142112    -0.43395861    -1.42633049
H     -1.61227745     0.17008811    -2.10959213
H     -2.28354455    -2.72143605    -2.04111030
H     -0.61147462    -2.11707813    -2.01183685
H     -2.42873287    -2.46966302     0.42898532
H     -0.47015364    -3.67000474     0.47173799
      22
Molecule       9550 -2036.35043068   CCC1(C)COC1C
C      0.03836863     1.63189129     0.10993541
C     -0.10897121     0.11682947    -0.07885129
C      0.66711114    -0.45817915    -1.27318952
C      0.25848856     0.17378399    -2.60085478
C      2.19123773    -0.56021475    -1.00218929
O      2.10670480    -1.97880142    -0.77251359
C      0.75531866    -2.02088597    -1.28673318
C     -0.15927300    -2.89949159    -0.45745071
H      1.09115957     1.92659734     0.18392926
H     -0.40667706     2.19400152    -0.71622754
H     -0.45761716     1.95426777     1.03047124
H      0.23187575    -0.38421811     0.83443686
H     -1.17281751    -0.13212595    -0.18705328
H      0.48547836     1.24414354    -2.62759805
H      0.78651408    -0.29462646    -3.43768113
H     -0.81762601     0.05984137    -2.77843359
H      2.82216758    -0.32200955    -1.87062570
H      2.57932961    -0.02708558    -0.12581617
H      0.76153977    -2.39329189    -2.32402301
H     -0.20467311    -2.57720316     0.58526333
H     -1.17357760    -2.90131464    -0.87138953
H      0.21243047    -3.92917879    -0.47629172
      22
Molecule       9551 -2038.81905293   CCC1(C)OCC1C
C      0.35759553     1.56256323     0.12571290
C      0.13622952     0.05404696    -0.03497470
C      0.62760449    -0.49961523    -1.37799964
C     -0.10036689     0.09852665    -2.57394278
O      2.07041830    -0.29457005    -1.50183242
C      2.33552170    -1.69972132    -1.34039507
C      0.83833641    -2.04961957    -1.43899973
C      0.22676308    -2.98399726    -0.40538073
H      1.40172005     1.81217129    -0.08299417
H     -0.27440762     2.14742216    -0.54910653
H      0.12768911     1.87947162     1.14736637
H      0.67154531    -0.46330226     0.76852084
H     -0.92631666    -0.19241393     0.08861520
H      0.02702463     1.18386705    -2.61295423
H      0.29342767    -0.31826998    -3.50502835
H     -1.17351309    -0.11855747    -2.52216970
H      2.99479427    -2.08840131    -2.12528604
H      2.78569209    -1.92360888    -0.36186527
H      0.58895063    -2.41097153    -2.44149900
H      0.47841703    -2.69253823     0.61848176
H     -0.86506004    -3.01471608    -0.48812535
H      0.59348935    -4.00558988    -0.55474912
      20
Molecule       9552 -1852.17326397   CCC1(C)OCC1O
C      0.12836206     1.49998789     0.17596898
C     -0.21322333     0.04353286    -0.15596173
C      0.61688184    -0.52402530    -1.31240311
C      0.35522266     0.15925835    -2.64618934
O      2.04526088    -0.48746147    -0.98954822
C      2.09770064    -1.91273949    -0.79923063
C      0.66872756    -2.07799635    -1.35619121
O     -0.29456160    -2.72231514    -0.55861728
H      1.20379529     1.60708111     0.34346521
H     -0.16047591     2.18674960    -0.62572149
H     -0.39257642     1.81893586     1.08364256
H     -0.04645692    -0.58125626     0.72628280
H     -1.27660380    -0.05967300    -0.40265229
H      0.59529273     1.22471717    -2.59610717
H      0.97288057    -0.28617761    -3.43127855
H     -0.69820420     0.05694843    -2.92910182
H      2.91871202    -2.37397455    -1.36089711
H      2.17543157    -2.19431249     0.25979125
H      0.65210750    -2.45963295    -2.38496975
H     -0.23719338    -3.66957395    -0.71402170
      22
Molecule       9553 -2040.60368986   CCC1(O)CCC1C
C     -0.11195636     1.63172025     0.02624166
C      0.04880228     0.10744257    -0.02488318
C      0.74079768    -0.48612088     1.20848658
O      2.04380392     0.04744362     1.37614910
C     -0.16938905    -0.52305470     2.47874176
C     -0.46954871    -2.01432367     2.17575222
C      0.77817082    -2.04377440     1.25109366
C      0.76376933    -2.87358015    -0.02346018
H      0.85831558     2.14169884     0.02761271
H     -0.65686807     1.99521981    -0.84980681
H     -0.66483082     1.95340345     0.91554359
H     -0.93915246    -0.35498020    -0.13731666
H      0.62765319    -0.16635681    -0.91459415
H      1.97449158     1.00523123     1.44690014
H      0.43902097    -0.40219421     3.37854517
H     -1.01638452     0.16697212     2.52375731
H     -0.48404234    -2.70779800     3.01926320
H     -1.39899275    -2.14059414     1.61113440
H      1.65743732    -2.30560598     1.84945077
H     -0.10950519    -2.65399466    -0.64678106
H      1.66123232    -2.69536145    -0.62580271
H      0.73435854    -3.94249811     0.21538954
      20
Molecule       9554 -1854.45363338   CCC1(O)CCC1O
C     -0.02851632     1.56292149     0.08344352
C     -0.07774611     0.03768563    -0.06097349
C      0.69661696    -0.49216278    -1.27324092
O      0.20780956     0.04274150    -2.48960538
C      2.25103230    -0.49652961    -1.08409460
C      2.16472608    -1.99422458    -0.68370694
C      0.75623549    -2.03661218    -1.33528480
O     -0.29499172    -2.70283904    -0.67707193
H      0.99953491     1.93686337     0.14646994
H     -0.52129974     2.06859523    -0.75543496
H     -0.55048597     1.88209184     0.99019733
H      0.31972820    -0.42950673     0.84667943
H     -1.11579149    -0.29731792    -0.14927328
H      0.22390452     1.00323383    -2.42715875
H      2.75060333    -0.34959012    -2.04442297
H      2.67323327     0.19371128    -0.35016705
H      2.92547539    -2.67156918    -1.07747353
H      2.09289894    -2.12899664     0.39876868
H      0.82323963    -2.33102491    -2.39111151
H     -0.21422059    -3.64523841    -0.85072123
      20
Molecule       9555 -1852.35084915   CCC1(O)COC1C
C     -0.00078336     1.65344034    -0.07444516
C     -0.00071145     0.13190326     0.11924080
C     -1.39250234    -0.49619418     0.04048244
O     -2.26883831     0.01097492     1.02501396
C     -1.95871531    -0.62459600    -1.40107258
O     -1.67915371    -2.03732065    -1.41570656
C     -1.44433336    -2.04721926     0.01428092
C     -0.26533258    -2.90674665     0.41552393
H      1.02042370     2.04452130    -0.07269479
H     -0.46231414     1.94048750    -1.02575162
H     -0.53540734     2.16999993     0.73137155
H      0.63204825    -0.32871852    -0.64717919
H      0.44274729    -0.11546758     1.09087091
H     -2.25059035     0.97274432     0.98881760
H     -3.03491261    -0.41132546    -1.44988572
H     -1.43857973    -0.09721576    -2.20937300
H     -2.34863497    -2.37442490     0.54792637
H      0.65382931    -2.59955529    -0.08981260
H     -0.10865333    -2.85870749     1.49828359
H     -0.46439121    -3.94978428     0.14993090
      22
Molecule       9556 -2033.49149754   COC1(C)CCC1C
C      0.14801473     1.47165673    -0.08653521
O      0.48038926     0.10431134    -0.16910545
C      0.73479371    -0.54457534     1.06264799
C      2.00649229    -0.02227327     1.73110445
C     -0.46957357    -0.67691451     2.04695931
C     -0.15027093    -2.19093192     2.17715889
C      0.74318601    -2.10004557     0.90401323
C      0.08211356    -2.63141662    -0.36363571
H      0.99676134     2.09692330     0.22546672
H     -0.15935735     1.78454462    -1.08784336
H     -0.68638169     1.65248000     0.60741408
H      1.90356062     1.02024217     2.04883477
H      2.24307854    -0.61262460     2.62181417
H      2.85146863    -0.09277162     1.03838035
H     -0.44455325    -0.07340719     2.95798524
H     -1.41817191    -0.50146133     1.53304675
H      0.41505554    -2.42769510     3.08206366
H     -1.00036670    -2.87476352     2.11491124
H      1.74006049    -2.54132171     1.00758541
H     -0.92781964    -2.23056087    -0.49192603
H      0.65587876    -2.35999331    -1.25375616
H      0.00972820    -3.72366719    -0.31831866
      20
Molecule       9557 -1849.69773912   COC1(C)CCC1O
C      0.00706278     1.23104826     0.19163966
O     -0.02608892    -0.14622245    -0.11377731
C      0.69314654    -0.57343580    -1.27217136
C      0.18339530     0.07445278    -2.54829949
C      2.22683350    -0.63146266    -0.99718769
C      2.04679422    -2.06522427    -0.42902537
C      0.67926689    -2.13434452    -1.16609827
O     -0.42710555    -2.72988135    -0.55750754
H      1.03352508     1.61861822     0.25201828
H     -0.54955604     1.83233329    -0.53931539
H     -0.46625482     1.34851665     1.16973405
H      0.39126773     1.14909888    -2.58123337
H      0.66896442    -0.37922892    -3.41734531
H     -0.89758500    -0.07188992    -2.64353354
H      2.80055743    -0.61434697    -1.92801236
H      2.63484344     0.12702110    -0.32600268
H      2.79694677    -2.81700366    -0.68238929
H      1.90030223    -2.05492293     0.65353648
H      0.79234234    -2.58550928    -2.15723381
H     -0.71129559    -2.10714650     0.12488278
      20
Molecule       9558 -1845.83479083   COC1(C)COC1C
C     -0.04781954     1.42039248    -0.03255825
O      0.29693393     0.05350331    -0.10425454
C      0.76960567    -0.52529242     1.09349591
C      2.08961207     0.07607997     1.56331418
C     -0.29328446    -0.74091277     2.20354939
O     -0.13010659    -2.16895876     2.13833016
C      0.76840374    -2.07884956     1.00281749
C      0.19910125    -2.72500179    -0.24408535
H      0.82761146     2.06979499     0.10473273
H     -0.52228625     1.67554563    -0.98317791
H     -0.76200496     1.62414496     0.77925759
H      1.97991389     1.12321475     1.86221115
H      2.46645416    -0.47567657     2.42924539
H      2.83613589     0.02087861     0.76431501
H     -0.05476863    -0.34224045     3.19717601
H     -1.30645396    -0.42736380     1.92018234
H      1.74057922    -2.52545203     1.25227752
H     -0.74560891    -2.26029251    -0.53191369
H      0.89876705    -2.62780179    -1.08032121
H      0.03002606    -3.78978798    -0.05555843
      18
Molecule       9559 -1668.25086612   OCC1(O)CCC1O
O     -0.09531715     1.43313788    -0.04791096
C      0.01448649     0.01173895     0.05523443
C     -1.41464439    -0.52094116     0.01608067
O     -2.17218121     0.08772662     1.03310739
C     -2.02626818    -0.54630141    -1.42249065
C     -1.62702569    -2.04370345    -1.52576494
C     -1.48945534    -2.06160582     0.02229696
O     -0.38623698    -2.70503914     0.61916463
H      0.73676587     1.82305850     0.23261501
H      0.61503309    -0.40180487    -0.76569602
H      0.47794265    -0.28448652     1.00391786
H     -1.88931383     1.01187640     1.05160000
H     -3.10792072    -0.40530628    -1.37089798
H     -1.60562496     0.14671444    -2.15295731
H     -2.34418814    -2.73273261    -1.97661235
H     -0.65217164    -2.18339582    -2.00083514
H     -2.43537511    -2.35556367     0.49669042
H     -0.55584725    -3.65154625     0.63647678
      16
Molecule       9560 -1659.75376040   CC1(CC1C#C)C#C
C     -0.04306111     1.54233140    -0.07686274
C      0.01297234     0.02417426    -0.03144759
C      1.34406235    -0.66606444    -0.24207189
C      0.73838369    -0.66875244     1.14624514
C      1.31500141     0.10284283     2.20553215
C      1.79502400     0.74235856     3.10476771
C     -1.16414145    -0.64737311    -0.51549047
C     -2.15666702    -1.19280764    -0.92141848
H      0.86562003     1.97545214     0.34691810
H     -0.14854384     1.88651674    -1.10998133
H     -0.89718815     1.91494351     0.49576837
H      1.35447190    -1.60451459    -0.78300274
H      2.20504174    -0.02760891    -0.40379065
H      0.28608104    -1.60490914     1.45711964
H      2.21804473     1.30446248     3.90000360
H     -3.03165439    -1.67584126    -1.27982587
      15
Molecule       9561 -1577.17414179   CC1(CC1C#C)C#N
C     -0.05710710     1.54077961    -0.07805381
C      0.01518881     0.02463402    -0.02077022
C      1.33942181    -0.67730152    -0.23940185
C      0.74193937    -0.67433780     1.15031478
C      1.31887204     0.10561806     2.20363813
C      1.80235779     0.74961756     3.09692349
C     -1.16348898    -0.65712582    -0.49702193
N     -2.11342597    -1.19726445    -0.87723536
H      0.84920895     1.97697020     0.34644677
H     -0.16042982     1.87900903    -1.11292553
H     -0.91305959     1.91133245     0.49257478
H      1.34186479    -1.61565314    -0.78046086
H      2.19649185    -0.03770256    -0.41425497
H      0.28982794    -1.60891975     1.46753092
H      2.22922056     1.31428929     3.88850622
      15
Molecule       9562 -1577.11515590   CC1(CC1C#N)C#C
C     -0.03840749     1.54116238    -0.05034859
C      0.01586306     0.02179414    -0.02730040
C      1.34504506    -0.66627909    -0.24049871
C      0.73080977    -0.68739828     1.14444335
C      1.30873325     0.08956949     2.20290313
N      1.77128230     0.72053743     3.05562329
C     -1.16244250    -0.64511610    -0.51659880
C     -2.15425297    -1.18505293    -0.92959991
H      0.87511017     1.97233248     0.36605989
H     -0.15439822     1.89501182    -1.07861093
H     -0.88665261     1.90628181     0.53490140
H      1.35938192    -1.60386956    -0.78203598
H      2.20934055    -0.02953361    -0.38934539
H      0.28689374    -1.62174384     1.46774543
H     -3.02979601    -1.66276921    -1.29450083
      14
Molecule       9563 -1493.13681868   CC1(CC1C#N)C#N
C     -0.05259846     1.54052074    -0.05275497
C      0.01791781     0.02313233    -0.01596015
C      1.33984596    -0.67750471    -0.23742101
C      0.73264754    -0.69159659     1.14860498
C      1.31244575     0.09477936     2.20055235
N      1.77971423     0.73249762     3.04480185
C     -1.16213115    -0.65457108    -0.49911222
N     -2.11019359    -1.18954750    -0.88931799
H      0.85955228     1.97558595     0.36141300
H     -0.16892950     1.88719850    -1.08306240
H     -0.90124006     1.90466667     0.53205028
H      1.34630490    -1.61519063    -0.77893923
H      2.20081850    -0.03999207    -0.39929941
H      0.28892376    -1.62393454     1.47912497
      15
Molecule       9564 -1534.61142952   CC1(NC1C#C)C#C
C     -0.05185861     1.55042819    -0.09334371
C     -0.01850245     0.03890357     0.00783121
N      1.30554662    -0.58266429    -0.20247860
C      0.70941201    -0.64511416     1.14861800
C      1.34445915     0.09387920     2.20312906
C      1.85001641     0.70039896     3.10981773
C     -1.17397420    -0.65168934    -0.50841343
C     -2.13248334    -1.21983545    -0.96207883
H      0.85756874     1.97274919     0.33651769
H     -0.12129653     1.85415543    -1.14174685
H     -0.91805141     1.95134533     0.44065800
H      1.19494808    -1.48616845    -0.65749848
H      0.28195550    -1.59622458     1.45643568
H      2.30465294     1.23665632     3.90572773
H     -2.98132055    -1.72083793    -1.35755056
      14
Molecule       9565 -1450.82573771   CC1(NC1C#C)C#N
C     -0.06533123     1.54519097    -0.10289769
C     -0.00734977     0.03689862     0.01106122
N      1.30909153    -0.58832241    -0.20072145
C      0.71753825    -0.65307043     1.14970670
C      1.34579746     0.09472801     2.20161279
C      1.84869313     0.70658242     3.10542289
C     -1.16549999    -0.67037332    -0.49428758
N     -2.08282821    -1.23590155    -0.91514672
H      0.83552345     1.97702649     0.33474142
H     -0.12610149     1.84235204    -1.15338886
H     -0.94061411     1.93785152     0.42179145
H      1.21383390    -1.48986452    -0.66305465
H      0.29131370    -1.60456881     1.45888671
H      2.30086605     1.24678679     3.90059959
      14
Molecule       9566 -1450.88974368   CC1(NC1C#N)C#C
C     -0.04326305     1.54890443    -0.06246492
C     -0.01453604     0.03557342     0.01369074
N      1.30604258    -0.58772823    -0.19889741
C      0.70694579    -0.67065429     1.14325494
C      1.35388235     0.07115856     2.19800490
N      1.84295089     0.66528292     3.06076636
C     -1.17296011    -0.64770436    -0.50652815
C     -2.13317575    -1.20704694    -0.96583268
H      0.87365946     1.96600955     0.35746256
H     -0.12685615     1.86519197    -1.10574120
H     -0.90091269     1.94372891     0.48877234
H      1.20512197    -1.48590146    -0.66628176
H      0.28370478    -1.61736941     1.46522087
H     -2.98461613    -1.70001908    -1.36674832
      13
Molecule       9567 -1365.61748193   CC1(NC1C#N)C#N
C     -0.05719596     1.54552845    -0.07281821
C     -0.00441261     0.03522012     0.01840052
N      1.30783410    -0.59335111    -0.19480154
C      0.71166422    -0.67658887     1.14594043
C      1.35279857     0.07526253     2.19784306
N      1.84090064     0.67661740     3.05543655
C     -1.16619285    -0.66437623    -0.49293396
N     -2.08376913    -1.22204344    -0.92208930
H      0.85279945     1.97242195     0.35161752
H     -0.13507099     1.85329905    -1.11882704
H     -0.92235662     1.93373647     0.47093974
H      1.22249679    -1.48938306    -0.66946023
H      0.28891986    -1.62302556     1.47057123
      14
Molecule       9568 -1470.40026809   CC1(OC1C#C)C#C
C     -0.06644956     1.54509100    -0.07774202
C     -0.03972227     0.03752423     0.04330130
O      1.23790376    -0.58582022    -0.16221134
C      0.68928036    -0.63779574     1.16062148
C      1.35619637     0.09794603     2.19956452
C      1.90211016     0.68754084     3.09377456
C     -1.16512066    -0.65937313    -0.53744665
C     -2.11515561    -1.21177546    -1.02394665
H      0.79612218     1.98040318     0.42892624
H     -0.04485280     1.83177366    -1.13290282
H     -0.98279308     1.94453004     0.36626363
H      0.33194978    -1.62499226     1.45076163
H      2.38869550     1.20962626     3.88066441
H     -2.94959128    -1.70788784    -1.45523502
      13
Molecule       9569 -1385.79253887   CC1(OC1C#C)C#N
C     -0.08011027     1.54555659    -0.08508917
C     -0.03354437     0.04208997     0.05135786
O      1.22533573    -0.59432243    -0.16147237
C      0.68527530    -0.64257805     1.16769635
C      1.35710036     0.09675351     2.19890511
C      1.90945324     0.68818570     3.08724657
C     -1.16910758    -0.66794224    -0.52115648
N     -2.08600562    -1.20974004    -0.96965211
H      0.77020878     1.98987834     0.43380155
H     -0.04285635     1.82512292    -1.14147751
H     -1.00707145     1.93755367     0.34290409
H      0.32304680    -1.62743700     1.45875068
H      2.40184195     1.21144517     3.87028479
      13
Molecule       9570 -1385.43799602   CC1(OC1C#N)C#C
C     -0.05446177     1.54213543    -0.04451165
C     -0.03727300     0.03292483     0.05025615
O      1.23946704    -0.59668480    -0.16177183
C      0.69154555    -0.66841993     1.14961720
C      1.36826950     0.07534882     2.19023321
N      1.89064869     0.65901668     3.04018442
C     -1.16571737    -0.65373002    -0.53356874
C     -2.11874813    -1.19540174    -1.02498306
H      0.82205081     1.96875547     0.44626829
H     -0.05512009     1.84230133    -1.09576689
H     -0.95804045     1.93959218     0.42577597
H      0.34258067    -1.65254275     1.45533708
H     -2.95724056    -1.68128982    -1.46101807
      12
Molecule       9571 -1299.19058456   CC1(OC1C#N)C#N
C     -0.06687869     1.54521366    -0.05267509
C     -0.03179597     0.03971431     0.05896172
O      1.22374000    -0.60575746    -0.16302488
C      0.68664857    -0.67253251     1.15524662
C      1.37303209     0.07403427     2.18672249
N      1.90602766     0.66083475     3.02725544
C     -1.17294377    -0.65858094    -0.51591786
N     -2.09359111    -1.18815620    -0.97014613
H      0.80132287     1.98004226     0.44524990
H     -0.05756912     1.83675710    -1.10618843
H     -0.97837644     1.93737265     0.40653523
H      0.33104449    -1.65345809     1.46367945
      14
Molecule       9572 -1454.05678397   NC1(CC1C#C)C#N
N     -0.00218042     1.45537114     0.04849790
C      0.01130397     0.02093833     0.01823660
C     -0.44031682    -0.68563074     1.27846729
C     -1.35611792    -0.68956298     0.07645123
C     -2.56119424     0.08152136     0.04003255
C     -3.59308170     0.69544402    -0.01611327
C      1.02402823    -0.62575796    -0.79236300
N      1.84688233    -1.10248607    -1.45232002
H      0.89124075     1.81607679     0.36776156
H     -0.18175372     1.83771450    -0.87458273
H      0.03981746    -1.61842940     1.54734299
H     -0.70436439    -0.02674198     2.09593133
H     -1.39252573    -1.62364781    -0.47586447
H     -4.49997565     1.24620676    -0.05674059
      14
Molecule       9573 -1454.45148742   NC1(CC1C#N)C#C
N     -0.03740369     1.44944036     0.04967063
C      0.01942698     0.01027122     0.02359496
C     -0.45243159    -0.67114938     1.28669271
C     -1.34563838    -0.70402772     0.06569671
C     -2.55151583     0.07185928     0.01353032
N     -3.54069038     0.66751515    -0.05359097
C      1.04726230    -0.62629232    -0.76513298
C      1.91801921    -1.11678216    -1.43489490
H      0.82857798     1.82336784     0.42595414
H     -0.14196401     1.81850049    -0.89082222
H      0.01644651    -1.60282425     1.57699426
H     -0.74706250    -0.00834811     2.09045071
H     -1.39596136    -1.64252593    -0.47434163
H      2.68662155    -1.55145517    -2.02531734
      13
Molecule       9574 -1370.30937023   NC1(CC1C#N)C#N
N     -0.02992825     1.45044147     0.03873692
C      0.00990205     0.01918258     0.01802243
C     -0.44839127    -0.68061484     1.27693358
C     -1.34652618    -0.70702100     0.06218164
C     -2.55113162     0.07296737     0.01782011
N     -3.53797239     0.67247959    -0.03885045
C      1.03733660    -0.62656162    -0.77783502
N      1.87280695    -1.09999083    -1.42308573
H      0.82556863     1.83245754     0.42849405
H     -0.15247969     1.83334684    -0.89322031
H      0.03000055    -1.61069733     1.55671739
H     -0.73338398    -0.02174182     2.08722524
H     -1.39833779    -1.64171197    -0.48508198
      14
Molecule       9575 -1469.59015336   OC1(CC1C#C)C#C
O     -0.01375731     1.39108038    -0.03673049
C      0.02835863    -0.00371433     0.00920033
C     -0.43903144    -0.68475583     1.27787685
C     -1.34400184    -0.68027933     0.05597077
C     -2.53680007     0.11073601     0.02782086
C     -3.55643146     0.74656436    -0.00585994
C      1.06504142    -0.62346815    -0.77612694
C      1.95321036    -1.11989874    -1.41751361
H      0.80976897     1.72089839     0.34057368
H      0.01963914    -1.62286103     1.56670385
H     -0.71882772    -0.01909073     2.08568580
H     -1.39715210    -1.61507108    -0.49286043
H     -4.44872454     1.32081251    -0.03871609
H      2.72906567    -1.55786077    -1.99561584
      13
Molecule       9576 -1385.70970762   OC1(CC1C#C)C#N
O     -0.00100758     1.38755506    -0.03593931
C      0.01993427     0.00079345     0.02095261
C     -0.44297431    -0.69743501     1.28118345
C     -1.34736844    -0.68621452     0.06184077
C     -2.53628683     0.11034081     0.03279408
C     -3.55235853     0.75074157    -0.00078514
C      1.05501557    -0.63227075    -0.77124262
N      1.89721356    -1.12739914    -1.39030378
H      0.76772090     1.72435664     0.43932979
H      0.02396629    -1.63421040     1.56054758
H     -0.71797781    -0.03783807     2.09551105
H     -1.39889040    -1.61744957    -0.49375583
H     -4.44392507     1.32661800    -0.03425215
      13
Molecule       9577 -1386.78651387   OC1(CC1C#N)C#C
O     -0.05343839     1.38040752    -0.08057032
C      0.02212683    -0.00907829    -0.00791101
C     -0.43854554    -0.67358651     1.26998990
C     -1.33958947    -0.70165515     0.04565101
C     -2.53428833     0.09375488     0.01583535
N     -3.51355656     0.70786505    -0.01145385
C      1.06357568    -0.62960876    -0.78675187
C      1.95703021    -1.12393197    -1.42115101
H      0.75930045     1.74428568     0.28920471
H      0.01998401    -1.60727740     1.57159990
H     -0.72890568    -0.00115873     2.06821633
H     -1.41198177    -1.64070096    -0.49065499
H      2.73889021    -1.56023907    -1.99309387
      12
Molecule       9578 -1301.43142088   OC1(CC1C#N)C#N
O     -0.03305100     1.37966299    -0.06030023
C      0.01574287    -0.00279939     0.01421055
C     -0.44654648    -0.69322513     1.27691523
C     -1.34134853    -0.70276879     0.05061032
C     -2.53080020     0.10199722     0.02363389
N     -3.50446572     0.72419819     0.00262013
C      1.05874076    -0.63487235    -0.77070121
N      1.90866674    -1.12780280    -1.37981887
H      0.72272901     1.74495830     0.41524091
H      0.01757658    -1.62881746     1.56373402
H     -0.73434309    -0.03260024     2.08582255
H     -1.41297552    -1.63364392    -0.50056277
      16
Molecule       9579 -1637.67860479   CC1(CC1C#C)C=O
C     -0.09694407     1.56118237    -0.02340796
C     -0.01823411     0.05365957     0.01958151
C      1.29231753    -0.66048088    -0.24713566
C      0.74994287    -0.66873539     1.15595384
C      1.36476807     0.09365927     2.19992059
C      1.87656370     0.72404213     3.08732053
C     -1.23929736    -0.67624904    -0.41381816
O     -2.25782394    -0.14871442    -0.78351237
H      0.80767224     2.01398047     0.38688682
H     -0.22836712     1.90358583    -1.05389155
H     -0.95469912     1.91680174     0.55360574
H      1.27149165    -1.59555651    -0.79737509
H      2.14966986    -0.02967324    -0.44930361
H      0.30588136    -1.60589012     1.48249873
H      2.32946979     1.27906526     3.87113109
H     -1.14679122    -1.78826234    -0.37309370
      15
Molecule       9580 -1554.26628111   CC1(CC1C#N)C=O
C     -0.11086191     1.56432751     0.03483605
C     -0.03838549     0.05538463     0.05867766
C      1.26002727    -0.66205744    -0.24236524
C      0.73905704    -0.68344879     1.17025690
C      1.38705801     0.08128750     2.19692715
N      1.90800684     0.69863492     3.02498828
C     -1.27442027    -0.66711832    -0.36359375
O     -2.28406856    -0.12534302    -0.73027017
H      0.81211220     2.01311364     0.40796648
H     -0.28393628     1.91284843    -0.98685317
H     -0.94189070     1.91837086     0.65012621
H      1.22584242    -1.59735537    -0.79086185
H      2.12058344    -0.03847565    -0.45250897
H      0.30853214    -1.61669532     1.52068861
H     -1.19416765    -1.77954105    -0.32101806
      15
Molecule       9581 -1513.09852240   CC1(NC1C#C)C=O
C      0.33585081     1.61677136    -0.32755786
C     -0.03782343     0.18912380    -0.01253866
N      1.02129673    -0.82165537    -0.03984529
C      0.43066924    -0.50058490     1.26449663
C      1.23422465     0.18943473     2.23200848
C      1.87880706     0.77112674     3.06376362
C     -1.38798018    -0.27756361    -0.45843031
O     -1.67800792    -1.44502402    -0.57932906
H      1.26297404     1.88933264     0.17829733
H      0.47945080     1.74934846    -1.40476256
H     -0.45061535     2.30467918     0.00135951
H      0.60294356    -1.69533004    -0.36532955
H     -0.27119226    -1.22349894     1.67434193
H      2.45787887     1.27589207     3.79724254
H     -2.12197715     0.52646748    -0.67685027
      14
Molecule       9582 -1428.80517542   CC1(NC1C#N)C=O
C      0.34433382     1.61971424    -0.30487791
C     -0.03289604     0.18983240    -0.00399159
N      1.02013039    -0.82520036    -0.04522178
C      0.42919484    -0.51781900     1.25791022
C      1.25602146     0.17048400     2.21865629
N      1.88967369     0.73760570     3.00172467
C     -1.39051726    -0.27211064    -0.45484112
O     -1.67831778    -1.43877784    -0.57023277
H      1.29720049     1.87546679     0.16086796
H      0.44109983     1.76912805    -1.38486049
H     -0.41920070     2.30872781     0.07095060
H      0.60496110    -1.69797986    -0.37729633
H     -0.26323478    -1.23619226     1.68808092
H     -2.11812075     0.53340256    -0.68315813
      14
Molecule       9583 -1447.63359704   CC1(OC1C#C)C=O
C     -0.05118538     1.60539999    -0.07816888
C     -0.02976123     0.10465444     0.01628436
O      1.21750712    -0.57077833    -0.20003965
C      0.67293424    -0.62680761     1.11828753
C      1.35220589     0.07632702     2.17043095
C      1.90758232     0.63686058     3.07697987
C     -1.19113388    -0.63987863    -0.58207894
O     -2.21998026    -0.12049764    -0.92678346
H      0.76515766     2.04289199     0.49739109
H      0.04164529     1.91398449    -1.12342373
H     -1.00578279     1.98341088     0.29635857
H      0.29450559    -1.61124295     1.39618243
H      2.40394373     1.13370189     3.87428014
H     -1.00712467    -1.73254571    -0.68568044
      13
Molecule       9584 -1361.84301248   CC1(OC1C#N)C=O
C     -0.02398607     1.61229984    -0.04420444
C     -0.02330548     0.11009820     0.01233042
O      1.21619674    -0.57949094    -0.21680047
C      0.66834096    -0.66124757     1.08939016
C      1.36570786     0.03383439     2.14863978
N      1.90771314     0.57543628     3.01367420
C     -1.19511715    -0.60838886    -0.60849032
O     -2.20380261    -0.05789936    -0.95808323
H      0.82373608     2.02836049     0.50195026
H      0.02614964     1.94192224    -1.08554382
H     -0.95443516     1.99599870     0.38147390
H      0.28954946    -1.64231809     1.37365070
H     -1.03360963    -1.70263330    -0.72476350
      14
Molecule       9585 -1450.94245447   OC1(CC1C#C)C=O
O      0.05881487     1.39363670     0.09917518
C      0.02694195     0.01937716     0.07031852
C     -0.44929809    -0.70454090     1.29447737
C     -1.35524149    -0.71736550     0.08376274
C     -2.54372131     0.07229358     0.03722462
C     -3.55012574     0.72782880    -0.01856939
C      1.03263567    -0.59469215    -0.82284154
O      1.75054386     0.08036818    -1.52538718
H      0.62011136     1.65072521    -0.64956226
H      0.03317025    -1.63358327     1.57910465
H     -0.73769823    -0.05745509     2.11418275
H     -1.39262661    -1.64931457    -0.47399348
H     -4.43593113     1.31144331    -0.06350732
H      1.06914462    -1.70341070    -0.83141048
      13
Molecule       9586 -1367.32430769   OC1(CC1C#N)C=O
O      0.03700491     1.38603124     0.08952048
C      0.02311741     0.01487536     0.06762555
C     -0.45471589    -0.70191406     1.29201048
C     -1.34927668    -0.73164248     0.07144180
C     -2.53908429     0.06349344     0.02155243
N     -3.50742086     0.69341838    -0.03309032
C      1.04475540    -0.59884094    -0.81876350
O      1.75720390     0.08252383    -1.51620278
H      0.57659867     1.65622881    -0.67055299
H      0.02126250    -1.63209310     1.58206795
H     -0.75530965    -0.05536127     2.10773529
H     -1.40625037    -1.66432880    -0.48065734
H      1.09491714    -1.70677327    -0.81852145
      16
Molecule       9587 -1634.62326118   CC1(CC1C=O)C#C
C     -0.04071069     1.55261679    -0.11870144
C      0.01566123     0.03258354    -0.02838629
C      1.33419899    -0.67583916    -0.18307485
C      0.68064300    -0.66919155     1.18469988
C      1.28356334     0.11622680     2.28654335
O      1.19541308    -0.18199415     3.45221346
C     -1.15747114    -0.63284670    -0.53295406
C     -2.14844569    -1.16404760    -0.95981778
H      0.89550859     2.01421888     0.20297761
H     -0.22490650     1.85146666    -1.15470717
H     -0.85185971     1.95170010     0.49689061
H      1.36129333    -1.61859746    -0.71527447
H      2.21170848    -0.05016912    -0.31490512
H      0.19701441    -1.58112141     1.51429249
H      1.85720761     1.01631748     1.96952844
H     -3.02177327    -1.63819777    -1.33420818
      15
Molecule       9588 -1551.21219252   CC1(CC1C=O)C#N
C     -0.05150484     1.55424290    -0.12128213
C      0.01717516     0.03649568    -0.01705283
C      1.32805881    -0.68710032    -0.18090114
C      0.68023558    -0.67184687     1.18678184
C      1.29260815     0.11738637     2.28770026
O      1.21682297    -0.19126539     3.44943969
C     -1.15741239    -0.63761770    -0.51929099
N     -2.10403435    -1.16229780    -0.92733777
H      0.88719135     2.01601918     0.19046544
H     -0.24206119     1.84641688    -1.15769531
H     -0.85726958     1.95568613     0.49927785
H      1.34553247    -1.62904307    -0.71481917
H      2.20318192    -0.06157481    -0.32620190
H      0.19625552    -1.58133047     1.52345418
H      1.86002380     1.01998019     1.96896303
      15
Molecule       9589 -1517.75087760   CC1(CN1C=O)C#C
C     -0.24068808     1.60605664    -0.14575594
C      0.10923506     0.13182698    -0.06503256
C      0.95170109    -0.50887059    -1.15124755
N      1.53070343    -0.18313587     0.12716473
C      2.02605849    -1.14211071     1.00385619
O      2.70277808    -2.08246848     0.67380720
C     -0.86296705    -0.70260170     0.60177787
C     -1.68584428    -1.36380683     1.17708074
H      0.55540356     2.15250288    -0.65672529
H     -1.17807516     1.74421004    -0.69203107
H     -0.36457420     2.02647323     0.85627466
H      0.79295383    -1.56124131    -1.36769832
H      1.26597975     0.10503907    -1.99109676
H      1.78551667    -0.89846708     2.05462693
H     -2.40816311    -1.96196748     1.67606086
      14
Molecule       9590 -1432.10148266   CC1(CN1C=O)C#N
C      0.27239946     1.30817790     0.22008350
C      0.01188783    -0.17949124     0.05956455
C      0.71442707    -0.95275655    -1.03876122
N      1.06402766    -1.15254969     0.34161808
C      2.30819682    -0.85069310     0.88726709
O      3.35698764    -1.04564377     0.32944428
C     -1.32482578    -0.60158546     0.44322401
N     -2.39967016    -0.90524861     0.73915963
H      1.28558543     1.55294080    -0.10921568
H     -0.43868897     1.88003185    -0.38211377
H      0.15639097     1.61710602     1.26252320
H      0.19914605    -1.77446596    -1.52607663
H      1.41518871    -0.39735246    -1.65720865
H      2.22120303    -0.47794807     1.92385896
      15
Molecule       9591 -1510.31740043   CC1(NC1C=O)C#C
C     -0.17332779     1.57021247     0.04379944
C      0.02180401     0.06480847    -0.00903208
N      1.33498234    -0.40823004    -0.46612241
C      0.96583330    -0.66577971     0.93473613
C      1.75567871     0.05971859     1.97169943
O      1.80527634    -0.28591489     3.12514813
C     -1.14221091    -0.68592183    -0.41251709
C     -2.11515868    -1.29297645    -0.77511156
H      0.76754652     2.07547504     0.26677149
H     -0.53320839     1.92917279    -0.92462354
H     -0.91339001     1.83713844     0.80337270
H      1.23907389    -1.25937377    -1.01405252
H      0.65353298    -1.66252710     1.23346225
H      2.31040445     0.94556796     1.59578512
H     -2.97503059    -1.83281492    -1.08741234
      14
Molecule       9592 -1425.73477159   CC1(NC1C=O)C#N
C     -0.18995270     1.55921230     0.04950473
C      0.02984021     0.05841019     0.00646720
N      1.33093365    -0.42091574    -0.46579558
C      0.97858729    -0.67782983     0.93629272
C      1.77814241     0.05530294     1.96746714
O      1.83827859    -0.29487188     3.11703623
C     -1.13770554    -0.70994119    -0.37924288
N     -2.06708186    -1.31338308    -0.71081919
H      0.74837651     2.07263485     0.26207158
H     -0.55990850     1.90913955    -0.91813175
H     -0.92535999     1.82136976     0.81486896
H      1.24234091    -1.26699991    -1.02279074
H      0.67171325    -1.67483520     1.24107525
H      2.32627118     0.94209821     1.58577190
      14
Molecule       9593 -1444.54687796   CC1(OC1C=O)C#C
C      0.14298727     1.48239795    -0.03030583
C      0.02811219    -0.02265266     0.07149358
O      1.23659564    -0.75869215    -0.12612091
C      0.68537153    -0.80234218     1.17974568
C      1.42027720    -0.12068627     2.29218406
O      2.29357477     0.69626642     2.14904103
C     -1.15752445    -0.60489809    -0.51576399
C     -2.15644126    -1.05753912    -1.00730747
H      1.06422247     1.82307385     0.44212827
H      0.15446052     1.77073509    -1.08532430
H     -0.71793935     1.96350145     0.44266617
H      0.21753779    -1.74781495     1.45661661
H      1.07342279    -0.43349122     3.30230174
H     -3.03417458    -1.46549736    -1.44535112
      13
Molecule       9594 -1359.39258800   CC1(OC1C=O)C#N
C      0.14970091     1.48821720    -0.03473814
C      0.03489017    -0.01347997     0.08399177
O      1.21229857    -0.77781375    -0.13167608
C      0.67522883    -0.81165933     1.18279466
C      1.44412716    -0.13796406     2.28385004
O      2.31126362     0.67787785     2.11171047
C     -1.17395780    -0.59036632    -0.49033124
N     -2.14771796    -1.02051564    -0.93980462
H      1.07478736     1.82512627     0.43239712
H      0.15947460     1.76794536    -1.09189122
H     -0.70657002     1.97584520     0.43966660
H      0.19427970    -1.74906665     1.46342620
H      1.13133170    -0.45871056     3.30087043
      14
Molecule       9595 -1446.53608298   OC1(CC1C=O)C#C
O      0.00498674     1.39053559    -0.05159039
C      0.03600906    -0.01092510    -0.01793613
C     -0.49476157    -0.69522569     1.21245922
C     -1.34065314    -0.67235816    -0.05391967
C     -2.55810102     0.18281193    -0.08551253
O     -3.55975990    -0.11320854    -0.68787729
C      1.10536079    -0.62506569    -0.76178930
C      2.02281924    -1.11131181    -1.36811267
H      0.82381148     1.71123878     0.34357102
H     -0.06826680    -1.64338513     1.51586990
H     -0.80688716    -0.03690654     2.01680343
H     -1.42288434    -1.58801761    -0.62691685
H     -2.48564496     1.11969575     0.50394830
H      2.82406878    -1.54339882    -1.91549403
      13
Molecule       9596 -1361.81853961   OC1(CC1C=O)C#N
O      0.03772341     1.38675934    -0.04363657
C      0.03386100    -0.00666892    -0.00744752
C     -0.51456642    -0.70959885     1.20512820
C     -1.33919472    -0.66603480    -0.07137829
C     -2.55440162     0.20069255    -0.11191204
O     -3.55284099    -0.09954121    -0.71358362
C      1.11026193    -0.63995164    -0.74276103
N      1.98948619    -1.12793260    -1.31357258
H      0.80083144     1.70368186     0.45417396
H     -0.09058276    -1.66057443     1.50329619
H     -0.82828500    -0.05694892     2.01329494
H     -1.41934550    -1.57448726    -0.65638935
H     -2.47906889     1.14041366     0.47163208
      16
Molecule       9597 -1612.82609227   CC1(CC1C=O)C=O
C     -0.11118902     1.58022003    -0.03817551
C     -0.04592229     0.07016883     0.05215194
C      1.24369600    -0.67692468    -0.17508622
C      0.66806300    -0.66029952     1.21641489
C      1.33823013     0.12003664     2.28680064
O      1.29705844    -0.17389063     3.45484905
C     -1.27597223    -0.64447169    -0.39877796
O     -2.26422366    -0.09621020    -0.81437948
H      0.84992802     2.04710067     0.18596798
H     -0.40642866     1.87130269    -1.04974868
H     -0.86151702     1.98189624     0.64830323
H      1.22265271    -1.61965537    -0.71149636
H      2.12354893    -0.07032493    -0.36397192
H      0.19238003    -1.56624695     1.57924906
H      1.91283012     1.00548359     1.93552238
H     -1.21380524    -1.75560573    -0.32762597
      15
Molecule       9598 -1494.29080859   CC1(CN1C=O)C=O
C      0.26599698     1.34550654     0.18922083
C     -0.00453216    -0.13672645     0.07781708
C      0.68348207    -0.96112147    -0.99774101
N      1.03236932    -1.12770773     0.38230139
C      2.28507170    -0.84595606     0.91382925
O      3.32957606    -1.09106216     0.36604357
C     -1.37586583    -0.59741326     0.47962731
O     -2.28507755     0.14782297     0.73611760
H      1.27368898     1.58942919    -0.15671137
H     -0.45887441     1.89787439    -0.41373129
H      0.15480298     1.68609937     1.22252162
H      0.16045263    -1.79114887    -1.46583551
H      1.38959306    -0.43455222    -1.63477379
H      2.21190866    -0.43423432     1.93719053
H     -1.48117420    -1.70389043     0.51935122
      15
Molecule       9599 -1487.90840978   CC1(NC1C=O)C=O
C     -0.15685508     1.59941886     0.01228945
C      0.02730138     0.10114325    -0.02317960
N      1.31776317    -0.43471646    -0.47237265
C      0.94248404    -0.66297223     0.92001630
C      1.74150198     0.06062452     1.95569826
O      1.77624432    -0.27681176     3.11072208
C     -1.17462533    -0.69994651    -0.41713982
O     -2.25590720    -0.23206466    -0.65778210
H      0.79318293     2.10916881     0.17608903
H     -0.57516566     1.93982131    -0.93868104
H     -0.85870346     1.88204025     0.80131751
H      1.20342270    -1.28725929    -1.01901216
H      0.60892307    -1.65063495     1.23401018
H      2.31275912     0.93109886     1.57176877
H     -0.97781611    -1.79726965    -0.49194121
      14
Molecule       9600 -1421.76263665   CC1(OC1C=O)C=O
C      0.16256520     1.57127735    -0.02240716
C      0.03048535     0.07434426     0.03277289
O      1.19837701    -0.71834356    -0.18206446
C      0.63875222    -0.77871270     1.11363961
C      1.38566007    -0.15055016     2.25334138
O      2.29334137     0.62991681     2.13503948
C     -1.19693203    -0.53636818    -0.59208129
O     -2.17052729     0.09193505    -0.91223742
H      1.05923520     1.90112308     0.50109947
H      0.22246566     1.89049335    -1.06702772
H     -0.72345025     2.03890803     0.41423008
H      0.14175685    -1.71878782     1.36416079
H      1.01293701    -0.47188447     3.25082622
H     -1.11446238    -1.63621167    -0.73873261
      14
Molecule       9601 -1427.87771643   OC1(CC1C=O)C=O
O      0.07899537     1.39204754     0.06852436
C      0.02714705     0.01337723     0.02817197
C     -0.50131869    -0.71480598     1.22013385
C     -1.35591559    -0.69709299    -0.02991000
C     -2.56382587     0.16724017    -0.07353544
O     -3.54457443    -0.09598825    -0.72327101
C      1.07825182    -0.60343936    -0.81531167
O      1.84841966     0.07866136    -1.45091691
H      0.72414143     1.63928523    -0.61398254
H     -0.05305149    -1.65777796     1.51297802
H     -0.81131264    -0.07562320     2.04042756
H     -1.43263221    -1.60635202    -0.61672103
H     -2.50113733     1.08530677     0.54654084
H      1.10175570    -1.71102159    -0.84241037
      18
Molecule       9602 -1753.36499547   CC1(CO)CC1C#C
C     -0.09980299     1.60502416     0.01691500
C     -0.04169942     0.09197267     0.00547596
C     -1.30442056    -0.58513186    -0.47863941
O     -1.51003052    -0.22316757    -1.83825783
C      1.26165862    -0.58746968    -0.30291167
C      0.70963687    -0.64299509     1.11672307
C      1.34813256     0.06971149     2.18327734
C      1.87977293     0.65728723     3.08907401
H      0.83672398     2.03710262     0.37592406
H     -0.29729590     1.97602815    -0.99231757
H     -0.90308829     1.96010881     0.67288404
H     -1.20647112    -1.67755805    -0.37198423
H     -2.15387465    -0.26665331     0.14690385
H     -2.38267990    -0.52917844    -2.10188098
H      1.24779562    -1.50792027    -0.87626522
H      2.13302330     0.03610558    -0.46584864
H      0.28439652    -1.59844838     1.41398212
H      2.35038475     1.17585313     3.88679867
      17
Molecule       9603 -1671.58607895   CC1(CO)CC1C#N
C     -0.09000445     1.59909522     0.04866339
C     -0.03920483     0.08572510     0.01033493
C     -1.30758139    -0.58050643    -0.47974633
O     -1.50541454    -0.19650961    -1.83176564
C      1.25958026    -0.59344132    -0.30600187
C      0.70388646    -0.67150957     1.11113738
C      1.34684451     0.04129019     2.17779205
N      1.86014528     0.61699846     3.04062896
H      0.85193897     2.02614077     0.40063635
H     -0.29717915     1.98283887    -0.95341200
H     -0.88484846     1.94627695     0.71806013
H     -1.21493309    -1.67481193    -0.38727762
H     -2.15255772    -0.26510154     0.15233035
H     -2.38526443    -0.47640557    -2.10049399
H      1.24547014    -1.51124613    -0.88280864
H      2.13533710     0.02645889    -0.45798208
H      0.28619814    -1.62547306     1.41768061
      17
Molecule       9604 -1630.71073964   CC1(CO)NC1C#C
C     -0.36088662     1.82352725     0.42603301
C     -0.11819827     0.39470517    -0.00226517
C     -1.30387204    -0.25068632    -0.70032461
O     -0.92768689    -1.53906261    -1.16167967
N      1.22258975     0.09651600    -0.50747379
C      0.78873460    -0.50183977     0.78799136
C      1.45666711    -0.07525267     1.98586474
C      1.99445728     0.25869247     3.00857319
H      0.51197967     2.21592527     0.94938233
H     -0.55360725     2.45806370    -0.44612620
H     -1.22483921     1.89168550     1.09666420
H     -2.15226559    -0.30569545    -0.00052989
H     -1.60930447     0.39339770    -1.54097080
H     -1.66696991    -1.92334110    -1.63999154
H      1.14777991    -0.63438175    -1.21366944
H      0.53161990    -1.55713600     0.75953509
H      2.48029159     0.55501638     3.90482390
      16
Molecule       9605 -1548.42165792   CC1(CO)NC1C#N
C     -0.33475625     1.79816305     0.49620428
C     -0.11617699     0.38657086     0.00296285
C     -1.30753421    -0.21618528    -0.72384333
O     -0.93870142    -1.48830085    -1.23044877
N      1.22133600     0.08121912    -0.50177292
C      0.76647829    -0.56649144     0.75409224
C      1.43907042    -0.18427819     1.97079853
N      1.95071965     0.11053324     2.96508425
H      0.54722903     2.16143601     1.02605466
H     -0.52621914     2.46934103    -0.34777730
H     -1.19189360     1.84829146     1.17617532
H     -2.15830286    -0.28763021    -0.02936755
H     -1.59925944     0.46508362    -1.53883854
H     -1.68028406    -1.85677005    -1.71783542
H      1.14653491    -0.61612482    -1.24115136
H      0.49586308    -1.61620551     0.70236584
      16
Molecule       9606 -1568.01187603   CC1(CO)OC1C#C
C     -0.26434907     1.64307182     0.10975709
C     -0.19615966     0.13583063     0.11420671
C     -1.38084546    -0.59154516    -0.49744525
O     -1.48078401    -0.31842360    -1.88375413
O      1.05962234    -0.43650573    -0.29627612
C      0.65656102    -0.60157068     1.07717555
C      1.44133102     0.05772944     2.08584115
C      2.08740103     0.57981114     2.95475895
H      0.67394182     2.07653470     0.45802116
H     -0.47197344     1.99383530    -0.90481101
H     -1.07482148     1.98918293     0.75995009
H     -1.28776335    -1.67075202    -0.30589513
H     -2.31670516    -0.24568314    -0.04600929
H     -0.65179731    -0.60933637    -2.28166887
H      0.36644267    -1.62248005     1.32720526
H      2.66246188     1.04532064     3.71691616
      15
Molecule       9607 -1483.49137063   CC1(CO)OC1C#N
C     -0.21047576     1.62332628     0.12518557
C     -0.17168205     0.11557645     0.10725825
C     -1.38057019    -0.58724708    -0.48761216
O     -1.54550552    -0.24877172    -1.85066987
O      1.07398670    -0.47760996    -0.31122684
C      0.67514222    -0.65346872     1.04993955
C      1.47871835     0.00928147     2.05497737
N      2.10553036     0.52307287     2.87892765
H      0.74256892     2.03938782     0.45536572
H     -0.43508461     1.98827133    -0.88020260
H     -1.00003858     1.97458880     0.79726899
H     -1.27852269    -1.67332528    -0.34823671
H     -2.29246220    -0.26271938     0.02432557
H     -0.76405202    -0.56419020    -2.31917109
H      0.38485029    -1.66802034     1.31915080
      20
Molecule       9608 -1942.14431662   CCC1(C)CC1C#C
C     -0.31431465     1.50147283     0.07268480
C      0.24427543     0.08108549    -0.07858430
C      0.83258508    -0.48625834     1.20477873
C      2.08273823     0.20610341     1.71619801
C     -0.11375140    -1.06043230     2.22295095
C      0.77955507    -2.00209535     1.42180224
C      0.21750796    -2.89451046     0.45193199
C     -0.24098692    -3.65665218    -0.35931700
H      0.46477431     2.22136840     0.34234791
H     -0.76452920     1.84155951    -0.86494584
H     -1.08612778     1.54071403     0.84885105
H     -0.54811542    -0.58630053    -0.43160979
H      1.01696585     0.07115790    -0.85881576
H      1.88440435     1.25323631     1.96887924
H      2.46695160    -0.28057614     2.61812068
H      2.87764696     0.18963720     0.96167182
H      0.11065602    -0.94115339     3.27768072
H     -1.17162389    -1.07777005     1.98518342
H      1.62666646    -2.41419780     1.96385018
H     -0.64637764    -4.32813430    -1.07456472
      19
Molecule       9609 -1860.57373324   CCC1(C)CC1C#N
C      0.16666854     1.49364908     0.23884083
C     -0.18715410     0.05656168    -0.16363463
C      0.64866386    -0.47649964    -1.31933842
C      0.44576185     0.21402006    -2.65564953
C      2.01400653    -1.02013072    -1.01095032
C      0.89879058    -1.98623051    -1.39577034
C      0.35734605    -2.88176904    -0.41416305
N     -0.08535689    -3.60416630     0.37466131
H      1.22375909     1.57853870     0.51230782
H     -0.02718319     2.20520606    -0.56965627
H     -0.42837691     1.80694696     1.10153452
H     -0.06521130    -0.60139178     0.70305031
H     -1.24829822     0.00067854    -0.43842927
H      0.73340649     1.26878854    -2.60163984
H      1.04897360    -0.25062343    -3.44167608
H     -0.60421858     0.16827267    -2.96492165
H      2.81246904    -0.88878633    -1.73291623
H      2.33727201    -1.03755056     0.02380322
H      0.94760113    -2.41436292    -2.39168042
      19
Molecule       9610 -1817.87987149   CCC1(C)NC1C#C
C     -0.32215395     1.49496987     0.09603561
C      0.29066953     0.10554987    -0.11416000
C      0.87854996    -0.48756655     1.15598605
C      2.10083494     0.21300041     1.71756005
N     -0.12403014    -1.00224379     2.09954307
C      0.77062403    -1.96695673     1.40586107
C      0.17701801    -2.89164892     0.48013647
C     -0.28333551    -3.68423704    -0.29855017
H      0.42729008     2.23669388     0.39094580
H     -0.79196390     1.85318857    -0.82476447
H     -1.08908271     1.45806534     0.87578295
H     -0.47650813    -0.57680263    -0.48949116
H      1.07587319     0.14947321    -0.87991780
H      1.86132424     1.23661532     2.02496289
H      2.49475105    -0.31533634     2.59205898
H      2.90014141     0.26975419     0.97075718
H      0.19543514    -0.88845688     3.05940762
H      1.57884252    -2.39488730     1.99646523
H     -0.70042797    -4.37953365    -0.98412611
      18
Molecule       9611 -1735.19985137   CCC1(C)NC1C#N
C      0.19279151     1.48841175     0.23517064
C     -0.23733208     0.07719465    -0.18216056
C      0.58431803    -0.48018825    -1.33377042
C      0.42999060     0.21680099    -2.67173299
N      1.91549682    -0.96319002    -0.94700564
C      0.90047466    -1.95019843    -1.37961265
C      0.42605604    -2.88122043    -0.38460312
N      0.01747830    -3.63583352     0.39052280
H      1.25403547     1.50136339     0.50162819
H      0.03140244     2.22223200    -0.56097092
H     -0.37853058     1.82000274     1.10670115
H     -0.14110091    -0.59660282     0.67374538
H     -1.29588680     0.07203061    -0.47052235
H      0.77728536     1.25317132    -2.61241124
H      1.00822113    -0.28657905    -3.45333221
H     -0.61867530     0.23471950    -2.98585243
H      2.58836548    -0.83027633    -1.69893014
H      1.00398908    -2.39440598    -2.36631058
      18
Molecule       9612 -1756.03630328   CCC1(C)OC1C#C
C     -0.41263441     1.39884188     0.09081053
C      0.41040227     0.12754860    -0.15495678
C      0.94696912    -0.48417334     1.12691773
C      2.03733187     0.28177817     1.84692838
O     -0.05236776    -1.04818553     1.98854105
C      0.86617330    -1.95213566     1.34899363
C      0.33543996    -2.87454620     0.38138347
C     -0.07870767    -3.67528483    -0.41441208
H      0.19019770     2.20258095     0.52501845
H     -0.83140877     1.77215582    -0.84813257
H     -1.24122820     1.18968560     0.77370387
H     -0.20828097    -0.61556404    -0.66520836
H      1.25605972     0.34686363    -0.81890178
H      1.69034460     1.28246542     2.12232294
H      2.33345919    -0.23507167     2.76289001
H      2.91814258     0.39498692     1.20625012
H      1.59551394    -2.39029844     2.03138834
H     -0.45196477    -4.37818760    -1.11773798
      17
Molecule       9613 -1672.07114376   CCC1(C)OC1C#N
C      0.23954985     1.38688354     0.31587577
C     -0.33315250     0.08745393    -0.26551324
C      0.52113126    -0.48311455    -1.38323517
C      0.57090221     0.29151872    -2.68264223
O      1.78416939    -1.02434539    -0.96132601
C      0.80181999    -1.94169018    -1.44421571
C      0.24848896    -2.87370311    -0.48505834
N     -0.20603433    -3.63472804     0.25704796
H      1.25835031     1.22697031     0.68054416
H      0.26459367     2.19316695    -0.42339891
H     -0.37166284     1.72846877     1.15555632
H     -0.42263161    -0.65770420     0.52996467
H     -1.34452397     0.25886392    -0.65382979
H      0.95036775     1.30301995    -2.51157685
H      1.22968559    -0.19846911    -3.40328843
H     -0.42963114     0.37495601    -3.11869808
H      1.02483159    -2.39204185    -2.41053265
      18
Molecule       9614 -1755.96602222   CCC1(O)CC1C#C
C     -0.25723354     1.55520867     0.09542757
C      0.17872444     0.09716545    -0.09002812
C      0.79880167    -0.49501625     1.15875530
O      1.99361588     0.11738736     1.57267569
C     -0.06356884    -1.09067941     2.23722991
C      0.82405622    -1.99541061     1.37587228
C      0.24779859    -2.90839290     0.43481212
C     -0.23160944    -3.68245694    -0.35208266
H      0.59546211     2.19792922     0.34108160
H     -0.70443649     1.94927856    -0.82153543
H     -0.99742838     1.65150820     0.89747936
H     -0.67669365    -0.51688234    -0.38748919
H      0.91231976     0.02917093    -0.90216040
H      1.76991534     0.97198859     1.95732595
H      0.24688053    -0.95318974     3.26675327
H     -1.13391528    -1.15022558     2.07472736
H      1.72978872    -2.34040180     1.86514615
H     -0.65002562    -4.36604878    -1.04813698
      17
Molecule       9615 -1673.96182979   CCC1(O)CC1C#N
C      0.04134551     1.54612331    -0.22867042
C     -0.00536173     0.07634627     0.20500467
C     -1.39558678    -0.51900992     0.10304062
O     -2.35680716     0.06223576     0.94121541
C     -1.88874359    -1.10133003    -1.19141871
C     -1.58947121    -2.02032201    -0.00408885
C     -0.46588607    -2.91080724    -0.04804556
N      0.44528108    -3.62329143    -0.08588994
H      1.05754881     1.94116453    -0.14870354
H     -0.28455497     1.66761909    -1.26745637
H     -0.59829199     2.17018985     0.40513088
H      0.68526478    -0.51547209    -0.40390667
H      0.33103033    -0.01650244     1.24403119
H     -2.56189743     0.93812665     0.59594020
H     -2.93675177    -0.97814215    -1.43789075
H     -1.21010902    -1.14635150    -2.03551815
H     -2.45210257    -2.40079652     0.53120751
      18
Molecule       9616 -1747.93390102   COC1(C)CC1C#C
C     -0.27548879     1.27513500     0.04581663
O      0.33406836     0.00462605    -0.07761872
C      0.79646307    -0.54315962     1.11900852
C      2.05595596     0.08791542     1.67283680
C     -0.23266073    -1.12430852     2.05005494
C      0.64663488    -2.05281255     1.20773819
C      0.07605695    -2.80918067     0.13378941
C     -0.38753985    -3.47448258    -0.75425263
H      0.43952360     2.05427903     0.34488029
H     -0.67349075     1.52768824    -0.93949531
H     -1.10013281     1.26168511     0.77241313
H      1.88299728     1.12613161     1.97568578
H      2.41009636    -0.45610247     2.55280045
H      2.84760303     0.07885684     0.91713816
H     -0.06063500    -1.09747762     3.12055930
H     -1.26960069    -1.05410210     1.74413470
H      1.44463487    -2.55969240     1.74374567
H     -0.79600036    -4.04817318    -1.54832559
      17
Molecule       9617 -1666.26354363   COC1(C)CC1C#N
C      0.12960905     1.25063128     0.23240362
O     -0.23059701    -0.03137975    -0.25291155
C      0.59512763    -0.53648354    -1.25328112
C      0.42998265     0.09389594    -2.61915862
C      1.92548473    -1.08879094    -0.82379095
C      0.78254841    -2.04289420    -1.17669682
C      0.14651113    -2.79751017    -0.13450924
N     -0.36028235    -3.43107764     0.68974534
H      1.16980300     1.27226702     0.58541047
H     -0.00022931     2.03285124    -0.52752419
H     -0.53652996     1.46209744     1.07087259
H      0.74136651     1.14329144    -2.60941243
H      1.03894403    -0.42314144    -3.36567614
H     -0.61761040     0.04888110    -2.93119616
H      2.76702721    -1.05179852    -1.50613141
H      2.17527963    -1.01677633     0.22784754
H      0.85431277    -2.56982089    -2.12231846
      16
Molecule       9618 -1551.90998305   NC1(CO)CC1C#N
N      0.18302773     1.39471497    -0.08007028
C      0.06885800    -0.03753299    -0.00758085
C      1.16990267    -0.70986787    -0.80851587
O      2.44047333    -0.32414259    -0.33708762
C     -0.38680285    -0.65407158     1.26880013
C     -1.29960393    -0.74869247     0.04491188
C     -2.48121824     0.05747937    -0.01198774
N     -3.41091450     0.74493122    -0.07272307
H     -0.17459192     1.74860439    -0.96331148
H     -0.32881307     1.86054271     0.66016628
H      1.10044120    -1.79880229    -0.71772898
H      1.03917399    -0.45880067    -1.87574539
H      2.38422020     0.63229280    -0.20572263
H      0.08405611    -1.57316866     1.59810454
H     -0.71075905    -0.00121446     2.07223256
H     -1.38478583    -1.71618000    -0.43921582
      16
Molecule       9619 -1568.13486788   OCC1(O)CC1C#C
O     -0.14926298     1.45107339    -0.27124621
C      0.01004320     0.07768670     0.08763085
C     -1.37119095    -0.52355827     0.03410948
O     -2.28409818     0.14122450     0.85547637
C     -1.88468266    -1.14214525    -1.23635173
C     -1.56399678    -2.02083643    -0.02200522
C     -0.45151371    -2.92431988    -0.03613417
C      0.48041695    -3.68564935    -0.04691308
H      0.62788423     1.93411111     0.02244834
H      0.68954609    -0.44516145    -0.59692289
H      0.40606566    -0.01787210     1.10844406
H     -2.16071400     1.08033043     0.66248959
H     -2.93458218    -1.00284295    -1.46419665
H     -1.21982714    -1.21319351    -2.08931934
H     -2.43123974    -2.35775335     0.53830143
H      1.29927358    -4.36119552    -0.05512067
      15
Molecule       9620 -1486.04909922   OCC1(O)CC1C#N
O     -0.13565329     1.43540278    -0.26300155
C      0.01770143     0.06042232     0.08247143
C     -1.37297535    -0.52429155     0.02863287
O     -2.27796923     0.14324406     0.85002706
C     -1.89005076    -1.14549857    -1.23685440
C     -1.58237712    -2.02158032    -0.01829155
C     -0.46416157    -2.92075166    -0.03469022
N      0.44699794    -3.63425316    -0.04984964
H      0.64860420     1.91216608     0.02250302
H      0.69011835    -0.46175151    -0.61034488
H      0.41592415    -0.04978771     1.10055998
H     -2.12686639     1.08355308     0.68253170
H     -2.94002855    -1.00938261    -1.46478564
H     -1.22601163    -1.22883933    -2.08909260
H     -2.43963092    -2.36915470     0.54783724
      18
Molecule       9621 -1729.06971136   CC1(CO)CC1C=O
C     -0.08659056     1.61375925    -0.02346546
C     -0.03979009     0.09645415     0.00897781
C     -1.30453873    -0.56569283    -0.50066784
O     -1.47045663    -0.20770852    -1.86581427
C      1.24844704    -0.61377060    -0.24167685
C      0.64353439    -0.65199035     1.15987616
C      1.31877599     0.06600839     2.26232295
O      1.30161020    -0.29188140     3.41540416
H      0.87731582     2.06641345     0.21911870
H     -0.37058862     1.93892448    -1.02769517
H     -0.83009130     2.00345742     0.68119422
H     -1.22486621    -1.65782212    -0.38460845
H     -2.16171133    -0.22952320     0.10394520
H     -2.35464030    -0.46746983    -2.14016119
H      1.24347626    -1.54132140    -0.80289175
H      2.14229381    -0.01237969    -0.37524859
H      0.18006176    -1.57983903     1.48024664
H      1.87868392     0.97938710     1.95808342
      17
Molecule       9622 -1614.26936405   CC1(CO)CN1C=O
C      0.28900834     1.38235204     0.04428736
C     -0.04670138    -0.09286202    -0.02705320
C     -1.46769788    -0.45597254     0.36932364
O     -1.71459777    -0.17076453     1.73476853
C      0.69004874    -0.98076246    -0.99119732
N      0.94221512    -1.07534581     0.43158776
C      2.17085138    -0.80032448     1.00860914
O      3.24017887    -1.10359008     0.53969416
H      1.34725340     1.56601210    -0.16114601
H     -0.30267105     1.93653579    -0.69169125
H      0.04489925     1.77952485     1.03343375
H     -2.18127067     0.14611330    -0.20322724
H     -1.65289457    -1.51455329     0.13828125
H     -1.13169360    -0.74269881     2.24715752
H      0.18426580    -1.82980843    -1.44362341
H      1.47702307    -0.53691713    -1.59552303
H      2.05863667    -0.32715461     2.00344103
      17
Molecule       9623 -1606.96452632   CC1(CO)NC1C=O
C     -0.32600826     1.76429306     0.57187231
C     -0.06251383     0.38099885     0.01356999
C     -1.30261593    -0.27520178    -0.57750383
O     -0.93084015    -1.48897852    -1.20729849
N      1.20912214     0.17435849    -0.66207866
C      0.96291300    -0.54527527     0.61346794
C      1.81625500    -0.14947383     1.76503738
O      1.96807956    -0.82995127     2.74987514
H      0.59941107     2.23888878     0.90000814
H     -0.77260032     2.40456280    -0.19729928
H     -1.01683403     1.72311810     1.42085277
H     -2.04059136    -0.44317887     0.22180752
H     -1.75199845     0.42344782    -1.30221240
H     -1.71684042    -1.89918753    -1.57747425
H      1.08076461    -0.48913891    -1.42405304
H      0.72288322    -1.60331770     0.57092223
H      2.32327889     0.83321880     1.64759826
      16
Molecule       9624 -1542.23064949   CC1(CO)OC1C=O
C     -0.11362126     1.63148982     0.05338979
C     -0.16021024     0.12412221     0.11483539
C     -1.39862359    -0.53453002    -0.47288187
O     -1.50902994    -0.26329281    -1.85782019
O      1.04804706    -0.55667286    -0.24191376
C      0.62561193    -0.65909116     1.11404397
C      1.45712745     0.00890237     2.16467406
O      2.29732727     0.84634511     1.95881388
H      0.86047906     2.00307763     0.37024128
H     -0.30792198     1.94922720    -0.97456054
H     -0.89211200     2.06450423     0.69036160
H     -1.36789448    -1.61567158    -0.27441236
H     -2.30162925    -0.12725001    -0.00621011
H     -0.72303645    -0.63013738    -2.27912304
H      0.23869231    -1.63665312     1.40917697
H      1.21905471    -0.33624559     3.19640433
      20
Molecule       9625 -1917.43864132   CCC1(C)CC1C=O
C      0.19563975     1.55315114     0.21289048
C     -0.16804074     0.10202275    -0.12985118
C      0.63598993    -0.47038037    -1.29331097
C      0.44883932     0.24716474    -2.61977352
C      1.97391656    -1.07314147    -1.01398115
C      0.82276382    -1.99286291    -1.41615515
C      0.28297684    -2.95681547    -0.43409308
O     -0.19435022    -4.02674436    -0.72829302
H      1.26393475     1.64965225     0.43392545
H     -0.03937808     2.23930670    -0.60585109
H     -0.36071509     1.88972958     1.09274365
H     -0.01795837    -0.51245890     0.76300340
H     -1.23778194     0.03823902    -0.36797593
H      0.78845182     1.28623113    -2.56177931
H      1.01757077    -0.24041379    -3.41681862
H     -0.60608078     0.25478510    -2.91610195
H      2.77865236    -0.95203470    -1.73104036
H      2.30312661    -1.13064149     0.01979059
H      0.82794610    -2.38535847    -2.42785706
H      0.35957044    -2.64546335     0.63262475
      19
Molecule       9626 -1802.22100020   CCC1(C)CN1C=O
C      0.14968353     1.48385270     0.13650083
C     -0.03591210     0.04268127    -0.35182685
C     -1.36952333    -0.57094982     0.04798773
C     -2.60990404     0.04902499    -0.56869045
C     -1.41705397    -2.03593656     0.39970932
N     -1.43838178    -1.02888368     1.43682193
C     -2.48272180    -0.85726171     2.32468326
O     -3.11497651    -1.75080682     2.83489145
H      1.14627815     1.85352640    -0.12122549
H     -0.57933139     2.16670509    -0.31071534
H      0.04230796     1.53713824     1.22469469
H      0.05385369     0.00043101    -1.44483440
H      0.76584524    -0.58151722     0.05620941
H     -2.55992028    -0.01900374    -1.66049806
H     -3.51645587    -0.46470620    -0.23668447
H     -2.70611299     1.10751962    -0.30820070
H     -2.34232787    -2.58146342     0.23032155
H     -0.51128757    -2.63334069     0.33423652
H     -2.63212483     0.21007368     2.57908792
      19
Molecule       9627 -1793.90524472   CCC1(C)NC1C=O
C      0.00729597     1.53074618     0.13008349
C     -0.22220253     0.04069198    -0.15232047
C      0.65887895    -0.49955111    -1.27215174
C      0.42096772     0.10762974    -2.64351966
N      2.03137739    -0.81248798    -0.88169801
C      1.13946882    -1.93212029    -1.26219981
C      0.80912727    -2.90634231    -0.18589176
O      0.40147238    -4.02111454    -0.40170071
H      1.06069343     1.71880187     0.36014670
H     -0.27345212     2.16048812    -0.71955749
H     -0.58867522     1.85458178     0.98822724
H     -0.02406773    -0.52309418     0.76252270
H     -1.27323187    -0.13726838    -0.41237205
H      0.65608709     1.17697762    -2.64515320
H      1.04424589    -0.37485314    -3.40272686
H     -0.62544496    -0.00338215    -2.94662550
H      2.68408622    -0.62193657    -1.63818636
H      1.25775428    -2.39793462    -2.23804191
H      0.98067187    -2.53408393     0.84690206
      18
Molecule       9628 -1730.23436894   CCC1(C)OC1C=O
C      0.12504317     1.28910202    -0.48567165
C     -0.04342188    -0.01518300     0.30709681
C     -1.46098855    -0.55460436     0.24111571
C     -2.53575139     0.25485238     0.93876257
O     -1.84243931    -1.09433530    -1.02294612
C     -1.72554495    -2.01866875     0.05295887
C     -0.64013925    -3.04374563     0.00097440
O      0.32460396    -3.00830143    -0.72044246
H      1.17053798     1.60936399    -0.47031366
H     -0.16789421     1.14099014    -1.52914451
H     -0.47607257     2.10602864    -0.07474598
H      0.63892899    -0.76606364    -0.09530024
H      0.22280677     0.14609845     1.35927920
H     -2.57448743     1.27101877     0.53479696
H     -3.51838727    -0.20133324     0.79938703
H     -2.32907674     0.32798628     2.01143875
H     -2.67165634    -2.40245011     0.44062921
H     -0.79386937    -3.87780930     0.72346841
      18
Molecule       9629 -1731.04887623   CCC1(O)CC1C=O
C      0.01310856     1.59205476    -0.26250903
C      0.00894355     0.12278136     0.17844811
C     -1.37172584    -0.50418525     0.10569737
O     -2.32758654     0.11435688     0.92765572
C     -1.87021739    -1.13695613    -1.15299798
C     -1.56897480    -2.01399814     0.06898290
C     -0.43632632    -2.96452442     0.01630252
O     -0.40371525    -4.01700157     0.60558785
H      1.02263421     2.00932094    -0.21431324
H     -0.34512459     1.70094318    -1.29221285
H     -0.62207660     2.20266266     0.38733299
H      0.70461783    -0.44625224    -0.44669710
H      0.37174159     0.04556786     1.20995563
H     -2.58895254     0.94189461     0.50929034
H     -2.91619239    -1.02054965    -1.41141306
H     -1.19012088    -1.21813467    -1.99577870
H     -2.42103575    -2.36439861     0.63995952
H      0.41000852    -2.65349058    -0.63964975
      18
Molecule       9630 -1725.52177283   COC1(C)CC1C=O
C      0.18909817     1.29353966     0.22671846
O     -0.24067762     0.03375216    -0.25755026
C      0.56815496    -0.51562622    -1.26090132
C      0.44582543     0.14306059    -2.61821310
C      1.85716099    -1.13513384    -0.82643911
C      0.67075136    -2.03067483    -1.20730854
C     -0.00554670    -2.79263780    -0.12932424
O     -0.47519249    -3.89448687    -0.28006729
H      1.22730388     1.25795949     0.58526728
H      0.10912528     2.08038278    -0.53514993
H     -0.46796902     1.54799555     1.06111636
H      0.80693439     1.17647162    -2.59462704
H      1.03474678    -0.39579350    -3.36506857
H     -0.59970618     0.15141368    -2.94074761
H      2.71288925    -1.13044065    -1.49206654
H      2.09821099    -1.08948659     0.23071907
H      0.71581618    -2.55492191    -2.15566372
H     -0.04511933    -2.27363465     0.85101624
      16
Molecule       9631 -1543.24407729   OCC1(O)CC1C=O
O     -0.15720769     1.45947214    -0.30249060
C      0.02074697     0.09373813     0.07214057
C     -1.35921897    -0.52046801     0.03649228
O     -2.26366864     0.16390077     0.84997275
C     -1.88378076    -1.17177655    -1.20106379
C     -1.57704706    -2.02410927     0.03679718
C     -0.45139476    -2.98413247     0.00097920
O     -0.40403127    -4.00486065     0.64222279
H      0.60362737     1.96181404     0.00178478
H      0.70511499    -0.42035311    -0.61592543
H      0.42701518     0.01612543     1.09012009
H     -2.12745515     1.09935248     0.64733954
H     -2.93065550    -1.03057813    -1.43957493
H     -1.21966236    -1.28365320    -2.05262367
H     -2.42199256    -2.34429205     0.63624817
H      0.37639615    -2.71000149    -0.69480266
      18
Molecule       9632 -1750.70372782   CC1(CC1CO)C#C
C      0.00619798     1.54834679    -0.14900348
C      0.02030803     0.03210951     0.00535547
C      1.34291323    -0.71525980    -0.12254568
C      0.66626833    -0.64381035     1.21559504
C      1.26334632     0.13392149     2.35946968
O      2.21486411    -0.71148277     2.99476477
C     -1.15313933    -0.61652699    -0.52255727
C     -2.14250988    -1.13664443    -0.96814977
H      0.94179107     1.99774806     0.19164298
H     -0.12871345     1.81471443    -1.20167554
H     -0.81750599     1.99524864     0.41657670
H      1.34792393    -1.65890396    -0.65424383
H      2.22727692    -0.10376140    -0.27222014
H      0.16857402    -1.55274336     1.53874070
H      1.73965804     1.05622583     1.99587072
H      0.46869573     0.43075887     3.06261339
H      2.53840200    -0.25794817     3.77896897
H     -3.01214904    -1.60295752    -1.35948794
      17
Molecule       9633 -1668.93924400   CC1(CC1CO)C#N
C      0.01146682     1.56322013    -0.15927605
C      0.03095571     0.04848744    -0.00076619
C      1.34335204    -0.71692518    -0.12935726
C      0.66540455    -0.64417648     1.20558277
C      1.25907555     0.13044472     2.35512575
O      2.20813754    -0.72066454     2.98084867
C     -1.14427828    -0.60106494    -0.53147706
N     -2.09337187    -1.10730862    -0.95808459
H      0.95051567     2.00595686     0.17806597
H     -0.12531738     1.83019901    -1.21119104
H     -0.80713824     2.01159268     0.41155657
H      1.34034962    -1.65793580    -0.66558537
H      2.22847057    -0.10820501    -0.28228222
H      0.16018731    -1.55053464     1.52451508
H      1.73412412     1.05561630     1.99690358
H      0.46115546     0.42110854     3.05630830
H      2.51816344    -0.28645288     3.78129976
      17
Molecule       9634 -1630.06942497   CC1(NC1CO)C#C
C      0.08705750     1.51440069    -0.19549478
C     -0.01226244     0.02851943     0.10255296
N      1.27429816    -0.71785205     0.12914645
C      0.49482923    -0.59688643     1.37167625
C      1.18166607     0.15287464     2.49106808
O      2.26517833    -0.60470130     3.00276321
C     -1.13851927    -0.63016343    -0.51613441
C     -2.07223326    -1.16623890    -1.05300446
H      1.00978977     1.93232912     0.20850092
H      0.08783606     1.67479351    -1.27757612
H     -0.76647070     2.05300558     0.22697917
H      1.14498351    -1.63784160    -0.28392013
H     -0.04234050    -1.48442674     1.69927886
H      1.51438394     1.14192586     2.14976762
H      0.48778152     0.30275277     3.32462624
H      2.84580015    -0.77893963     2.25236844
H     -2.89894891    -1.64283209    -1.51899725
      16
Molecule       9635 -1546.71169461   CC1(NC1CO)C#N
C      0.07929578     1.52993515    -0.20436632
C      0.00965067     0.04233072     0.08753618
N      1.29055081    -0.70154306     0.10470879
C      0.51366263    -0.60507877     1.34768148
C      1.17927817     0.14368030     2.48121152
O      2.21890102    -0.63560159     3.04356686
C     -1.11765360    -0.62809451    -0.53047277
N     -2.01135135    -1.15851465    -1.03883494
H      0.99345847     1.95601086     0.20904757
H      0.08495276     1.69830242    -1.28499039
H     -0.78418861     2.05101336     0.21893789
H      1.18231379    -1.61595316    -0.32674871
H     -0.02119336    -1.49851971     1.66331671
H      1.54930412     1.11806905     2.13705298
H      0.45746876     0.32255135     3.28445290
H      2.85662375    -0.79553894     2.33815942
      16
Molecule       9636 -1565.82437802   CC1(OC1CO)C#C
C      0.09338011     1.48920529    -0.19756663
C     -0.03079928     0.01706209     0.14296504
O      1.19891307    -0.73936332     0.16157439
C      0.48726241    -0.58523736     1.39652932
C      1.21280655     0.15881773     2.49117978
O      2.23960438    -0.64860121     3.04284702
C     -1.14077288    -0.65047805    -0.50400463
C     -2.07642826    -1.17063456    -1.05030868
H      0.97556177     1.93163301     0.26594995
H      0.17752082     1.60764558    -1.28160731
H     -0.79694624     2.03247830     0.13272300
H      0.00245099    -1.50231029     1.73410956
H      1.60922219     1.11281579     2.12052681
H      0.51960982     0.37645473     3.31090085
H      2.83293365    -0.88062094     2.31933100
H     -2.89858994    -1.64271641    -1.52930233
      15
Molecule       9637 -1481.65967049   CC1(OC1CO)C#N
C      0.07764456     1.50917861    -0.20117545
C     -0.02034604     0.03673740     0.13853516
O      1.19194652    -0.72687222     0.13215483
C      0.49813755    -0.58673008     1.38073120
C      1.22526744     0.15306946     2.47813822
O      2.20172618    -0.68011029     3.07463450
C     -1.14394357    -0.63875960    -0.50050284
N     -2.05119788    -1.14425642    -1.00722176
H      0.94716078     1.96128115     0.27552910
H      0.17284579     1.63269297    -1.28355581
H     -0.82446447     2.03590652     0.12321991
H      0.01310790    -1.50540893     1.71236399
H      1.66515385     1.08301032     2.09595993
H      0.51743635     0.41390665     3.27215290
H      2.84021171    -0.91258551     2.39102625
      20
Molecule       9638 -1940.92067316   CCC1CC1(C)C#C
C     -0.23776766     1.53596057     0.14066251
C      0.19423436     0.08397521    -0.10155049
C      0.84305091    -0.52717249     1.12350756
C      0.03595944    -1.19602801     2.20168687
C      0.97386987    -2.03630613     1.33945115
C      0.37874596    -3.02799750     0.34854535
C      2.19762536    -2.48420559     1.95299845
C      3.22191285    -2.87314850     2.45113767
H      0.61962978     2.16365609     0.40669860
H     -0.70059183     1.96476212    -0.75349359
H     -0.96119317     1.59964098     0.96015745
H     -0.67826711    -0.50533489    -0.40323486
H      0.89602267     0.04802154    -0.94487456
H      1.70401176     0.03227747     1.48084620
H      0.30329607    -1.03657460     3.23949475
H     -1.02650138    -1.33473627     2.02366118
H     -0.57671175    -2.67696475    -0.04776325
H      1.05739488    -3.19717844    -0.49345701
H      0.20530761    -3.99166301     0.83716053
H      4.12538790    -3.21125596     2.89407367
      19
Molecule       9639 -1859.45174631   CCC1CC1(C)C#N
C      0.19969961     1.54435203     0.12552423
C     -0.18148550     0.07775896    -0.11338134
C      0.57221160    -0.51641778    -1.28602583
C      1.92247862    -1.15418283    -1.12928721
C      0.72334745    -2.02591682    -1.48977710
C      0.18430923    -3.03514934    -0.48604527
C      0.65173297    -2.47414049    -2.85968484
N      0.58427315    -2.83994285    -3.95571010
H      1.26871632     1.64418740     0.33970075
H     -0.02151901     2.15803770    -0.75412160
H     -0.35528827     1.96070676     0.97134152
H      0.01546939    -0.49938169     0.79625058
H     -1.26046100     0.00515028    -0.29870434
H      0.43347217     0.03343919    -2.21349567
H      2.67961851    -0.98552108    -1.88565213
H      2.30841899    -1.28570510    -0.12312331
H      0.31374127    -2.67766380     0.53719571
H     -0.88030209    -3.22583678    -0.65103444
H      0.71641464    -3.98635671    -0.57935430
      18
Molecule       9640 -1734.36024370   CCC1CC1(N)C#N
C      0.24229401     1.44614395     0.20117348
C     -0.14999046    -0.00252182    -0.11442974
C      0.56443024    -0.54322564    -1.33379070
C      1.95203952    -1.11530651    -1.24355716
C      0.79043380    -2.05453150    -1.50904825
N      0.43484445    -3.03851694    -0.51807531
C      0.65267168    -2.54542882    -2.86593423
N      0.51839928    -2.91084541    -3.95524038
H      1.31642538     1.53062372     0.39541099
H      0.00357088     2.11112949    -0.63534687
H     -0.29115834     1.81381313     1.08280990
H      0.06478957    -0.63862349     0.75190980
H     -1.23415485    -0.06105480    -0.27578864
H      0.34104893    -0.01585671    -2.25750878
H      2.65693754    -0.93520371    -2.04609630
H      2.40528227    -1.19930545    -0.25976845
H      0.93382448    -2.89667363     0.34978267
H     -0.56055755    -3.03817461    -0.32366495
      18
Molecule       9641 -1753.51559775   CCC1CC1(O)C#C
C     -0.32040627     1.44169764     0.07989597
C      0.24531853     0.03037714    -0.11669544
C      0.89030757    -0.51061907     1.14288587
C      0.06253352    -1.15945186     2.22670146
C      1.00604483    -2.00187340     1.37729926
O      0.43840359    -2.80694275     0.37614174
C      2.20029702    -2.53417605     1.98229093
C      3.18192424    -3.00802386     2.49188424
H      0.46432041     2.14853265     0.37132413
H     -0.77718278     1.81329897    -0.84256582
H     -1.08479124     1.45504590     0.86400792
H     -0.54530195    -0.65318881    -0.43865599
H      0.98807916     0.04000131    -0.92399583
H      1.74671168     0.05921738     1.49350166
H      0.31529583    -0.98931365     3.26674552
H     -0.99263621    -1.30852985     2.02039142
H      0.18143078    -3.64088740     0.78508658
H      4.05680420    -3.41783639     2.93238479
      17
Molecule       9642 -1670.71384078   CCC1CC1(O)C#N
C      0.05673870     1.45575416    -0.26965366
C     -0.02356536     0.02370492     0.27164523
C     -1.42596330    -0.54252402     0.17962815
C     -1.93539923    -1.17299458    -1.09170919
C     -1.64415576    -2.04097674     0.12429344
O     -0.49576188    -2.83487599     0.13241128
C     -2.76694344    -2.60087137     0.84766623
N     -3.66246919    -3.06653758     1.41310415
H      1.07549701     1.84605828    -0.18839230
H     -0.23759925     1.49791974    -1.32351234
H     -0.60390565     2.12962468     0.28638948
H      0.66567165    -0.62751136    -0.27318371
H      0.30039455     0.00477535     1.31910578
H     -2.17098027    -0.00646755     0.76140432
H     -2.96712134    -1.02498253    -1.38840237
H     -1.22799168    -1.29080459    -1.90626117
H     -0.66823075    -3.62283210    -0.39577417
      19
Molecule       9643 -1818.79980037   CCC1NC1(C)C#C
C     -0.25587560     1.52239618     0.18081212
C      0.23582845     0.10755301    -0.14868459
C      0.93649842    -0.52707253     1.03178074
N      0.09870898    -1.12950837     2.07677582
C      1.00846498    -2.00659293     1.29168686
C      0.33297688    -3.03443553     0.40145642
C      2.20235054    -2.47708209     1.95268256
C      3.18563861    -2.88848453     2.51147963
H      0.57683184     2.17871510     0.45731367
H     -0.76477401     1.97303153    -0.67645896
H     -0.95810321     1.49844850     1.01977322
H     -0.61344663    -0.51094048    -0.45173441
H      0.92935173     0.13971834    -0.99862424
H      1.81123310     0.02677430     1.37235444
H      0.49529025    -0.96088321     2.99773479
H     -0.60298552    -2.64382463     0.00036026
H      0.98732181    -3.31850688    -0.42838782
H      0.10487289    -3.93581481     0.97798356
H      4.05739804    -3.24572580     3.00123344
      18
Molecule       9644 -1736.08840477   CCC1NC1(C)C#N
C      0.23947967     1.53278907     0.11069714
C     -0.24388677     0.09794215    -0.13398577
C      0.45571462    -0.52652933    -1.32005349
N      1.78765273    -1.10025550    -1.10414146
C      0.67866259    -2.00601136    -1.48476617
C      0.26124212    -3.04780316    -0.46441588
C      0.66754786    -2.47817332    -2.85463335
N      0.67092660    -2.86357004    -3.94579474
H      1.31566240     1.54808544     0.30805923
H      0.04621801     2.17153619    -0.75802349
H     -0.27028786     1.97637391     0.97063740
H     -0.06544292    -0.50501438     0.76043852
H     -1.32542417     0.09112800    -0.31756765
H      0.30470368     0.01163798    -2.25566996
H      2.40038477    -0.92701375    -1.89693961
H      0.35551514    -2.64695564     0.54497747
H     -0.77318014    -3.36278637    -0.63011843
H      0.90421408    -3.92931251    -0.54102734
      18
Molecule       9645 -1755.33223766   CCC1OC1(C)C#C
C     -0.29934792     1.49649429     0.19154908
C      0.27607440     0.12832623    -0.19871383
C      1.01960071    -0.50461892     0.95278205
O      0.24957980    -1.03486876     2.03472682
C      1.05397557    -1.95565981     1.26718032
C      0.29677424    -2.99979513     0.47172073
C      2.22067741    -2.46360939     1.95833434
C      3.18835718    -2.91300563     2.51223592
H      0.49308083     2.18690230     0.49976486
H     -0.83257326     1.95133284    -0.64813258
H     -0.99869213     1.39439993     1.02654080
H     -0.53073676    -0.52735559    -0.53667275
H      0.97320410     0.24005506    -1.03909434
H      1.88857473     0.06704629     1.28787294
H     -0.59471815    -2.57466086     0.00957180
H      0.93737886    -3.42502394    -0.30682588
H     -0.01407016    -3.81306862     1.13390970
H      4.04362554    -3.29996554     3.00891779
      17
Molecule       9646 -1671.78625447   CCC1OC1(C)C#N
C      0.28450004     1.50935090     0.13952396
C     -0.29976004     0.11681351    -0.13445563
C      0.33282639    -0.51326721    -1.35048249
O      1.66431054    -1.02598262    -1.22715300
C      0.61687486    -1.96213185    -1.50926319
C      0.32578156    -3.01796034    -0.46486789
C      0.63467489    -2.47412024    -2.87468536
N      0.62579462    -2.89978077    -3.94921407
H      1.36136097     1.44668458     0.32097782
H      0.12459055     2.18117176    -0.71027090
H     -0.18471962     1.96143125     1.01753750
H     -0.15852201    -0.52219641     0.74111380
H     -1.38040072     0.18967654    -0.31011508
H      0.17531144     0.04168880    -2.27789816
H      0.33995250    -2.58598942     0.53570471
H     -0.65160627    -3.47503976    -0.64540873
H      1.08346306    -3.80524182    -0.51158751
      19
Molecule       9647 -1811.32177003   CCN1CC1(C)C#C
C     -0.18679067     1.56458844     0.21125305
C      0.18967622     0.12366216    -0.12774933
N      0.77302512    -0.52143641     1.04489770
C     -0.09798750    -1.26670780     1.93475597
C      0.92020573    -1.98907209     1.09556125
C      0.44988943    -2.88610942    -0.04163349
C      2.14703943    -2.43742056     1.71662033
C      3.15872628    -2.85171257     2.21705541
H      0.68803197     2.11646920     0.56516687
H     -0.59208096     2.07373184    -0.66864427
H     -0.94637801     1.59392970     0.99936686
H     -0.69791972    -0.40350518    -0.51403822
H      0.94332943     0.11232044    -0.92368642
H      0.06644015    -1.12971348     2.99983743
H     -1.14017564    -1.40298228     1.64272464
H     -0.52225161    -2.57852985    -0.43094912
H      1.17314774    -2.88209390    -0.86318570
H      0.36026208    -3.91551192     0.31670088
H      4.05615686    -3.19920636     2.66558957
      18
Molecule       9648 -1728.98876264   CCN1CC1(C)C#N
C      0.24071043     1.57379108     0.05240046
C     -0.20382971     0.12040447    -0.09222510
N      0.53589741    -0.51281509    -1.18287933
C      1.76236261    -1.22461145    -0.88337461
C      0.53635656    -1.97595688    -1.32307886
C     -0.18577961    -2.90450710    -0.35885966
C      0.46471199    -2.41564803    -2.70648914
N      0.40489083    -2.79867810    -3.79560703
H      1.30248736     1.63386712     0.31244399
H      0.09011874     2.11642890    -0.88437116
H     -0.32989918     2.07062917     0.84265407
H     -0.07577017    -0.40087385     0.86982260
H     -1.26864131     0.07694193    -0.34649765
H      2.59152896    -1.07183089    -1.56803424
H      2.04255783    -1.36005040     0.16176519
H     -0.02880414    -2.60403438     0.67799066
H     -1.26098519    -2.91803762    -0.56122574
H      0.19014787    -3.92471648    -0.47607845
      17
Molecule       9649 -1609.90127063   CNC1CC1(N)C#N
C      0.05010337     1.12041536     0.42176295
N     -0.13878618    -0.04110965    -0.44737781
C     -1.43669581    -0.63372534    -0.34235977
C     -1.67017215    -1.97026783    -0.98085446
C     -1.54292176    -1.88017981     0.54421503
N     -0.35596895    -2.30416612     1.23454652
C     -2.76464840    -2.03245638     1.30159389
N     -3.75620702    -2.15983952     1.88377063
H      1.04693840     1.53781189     0.25766576
H     -0.69359217     1.91772211     0.25998317
H     -0.01831039     0.80279317     1.46634603
H      0.05920632     0.19650345    -1.41287968
H     -2.29446964     0.04052291    -0.29539607
H     -2.64243775    -2.16884769    -1.41657952
H     -0.82819945    -2.43579809    -1.48189826
H     -0.21821426    -3.30521712     1.14258721
H      0.43540960    -1.82819502     0.80809137
      16
Molecule       9650 -1542.00600110   CNC1CC1(O)C#N
C      0.15469593     1.22775842    -0.44288369
N     -0.18264888     0.18722798     0.52064983
C     -1.45748523    -0.41620309     0.30810657
C     -1.75178377    -1.37332390    -0.83710869
C     -1.59926684    -1.89491133     0.58740947
O     -0.41320667    -2.54816909     0.93355969
C     -2.77615171    -2.37054346     1.28323474
N     -3.71634464    -2.77066663     1.82522493
H      1.15184226     1.61520163    -0.21760242
H      0.13858894     0.89306509    -1.49433940
H     -0.55370883     2.05836580    -0.34964940
H      0.53391421    -0.52752595     0.56491280
H     -2.29518141     0.19975565     0.62649114
H     -2.73810608    -1.38406918    -1.28700021
H     -0.92874606    -1.62641729    -1.49722633
H     -0.42862585    -3.43295373     0.55088261
      18
Molecule       9651 -1748.19306243   COC1CC1(C)C#C
C     -0.34660601     1.09523269    -0.17786067
O      0.52984736     0.01581189     0.09586346
C      0.96359043    -0.63406167    -1.04932166
C      1.53668001    -1.99528135    -0.87342279
C      0.18313023    -1.84943485    -1.57911179
C     -1.05759218    -2.30756161    -0.82805304
C      0.15974489    -2.02818273    -3.00425248
C      0.13246967    -2.16788620    -4.19965191
H      0.13539749     1.84746454    -0.81926904
H     -1.26825301     0.75692148    -0.66997167
H     -0.59765641     1.55391302     0.78094410
H      1.40138981     0.01877524    -1.80505041
H      2.39886857    -2.27928154    -1.46438908
H      1.50355874    -2.40603492     0.12988899
H     -0.99980647    -1.99976113     0.21841186
H     -1.96144225    -1.87452164    -1.26723865
H     -1.15463914    -3.39681292    -0.86829127
H      0.10913569    -2.29603083    -5.25314224
      17
Molecule       9652 -1666.43548122   COC1CC1(C)C#N
C     -0.33762656     1.10235658    -0.15295356
O      0.52755278     0.00616572     0.10419661
C      0.96764878    -0.62133965    -1.04495134
C      1.54435150    -1.98254905    -0.89560245
C      0.18178858    -1.83604723    -1.58085682
C     -1.05821795    -2.30991459    -0.84118944
C      0.15469343    -1.98795926    -3.01112651
N      0.13039952    -2.09343283    -4.16385384
H      0.15913364     1.86312478    -0.77121317
H     -1.25716755     0.78298958    -0.66062893
H     -0.59215956     1.53836673     0.81486161
H      1.39592067     0.04141352    -1.79720530
H      2.40161271    -2.25464424    -1.49910681
H      1.51779625    -2.41596498     0.09802742
H     -0.99829457    -2.00593765     0.20576933
H     -1.96431993    -1.87779721    -1.27555179
H     -1.14735732    -3.39918838    -0.88643681
      16
Molecule       9653 -1541.64392814   COC1CC1(N)C#N
C      0.02448980     1.07144916     0.39436600
O     -0.14757427    -0.04481325    -0.47479930
C     -1.37172546    -0.66904545    -0.31024115
C     -1.52813385    -2.03378654    -0.88625782
C     -1.42512397    -1.87113862     0.64181214
N     -0.21647022    -2.19432116     1.35262876
C     -2.63949608    -2.05343120     1.39957615
N     -3.63034542    -2.19886589     1.97924321
H      1.00379304     1.49715997     0.16844103
H     -0.74861400     1.83081187     0.21509559
H     -0.01133452     0.76769822     1.44778701
H     -2.23366565    -0.00287255    -0.31069220
H     -2.48212471    -2.30062699    -1.32595050
H     -0.65399544    -2.46919582    -1.35779430
H     -0.03938652    -3.19357650     1.33273094
H      0.56245147    -1.72912028     0.89663555
      16
Molecule       9654 -1558.27104654   COC1CC1(O)C#C
C     -0.41122635     1.00924516    -0.19850806
O      0.56834199     0.02279073     0.09105341
C      1.01453697    -0.64206206    -1.03231664
C      1.49886160    -2.04151324    -0.83395310
C      0.18819511    -1.80418922    -1.58648610
O     -1.00674174    -2.04422378    -0.89824832
C      0.15212582    -2.01843487    -3.00779068
C      0.11605974    -2.21317192    -4.19495097
H     -0.02207361     1.76582734    -0.89598936
H     -1.31362132     0.55743587    -0.62583335
H     -0.65881343     1.49417061     0.74817503
H      1.51159858    -0.01954399    -1.77802458
H      2.36485842    -2.38946796    -1.38410219
H      1.37483607    -2.43466883     0.16892855
H     -1.19415794    -2.98799567    -0.95273905
H      0.07937741    -2.37456313    -5.24380617
      15
Molecule       9655 -1475.15239729   COC1CC1(O)C#N
C     -0.40065636     1.02277231    -0.18276908
O      0.56565600     0.01648717     0.09586307
C      1.01558256    -0.63179679    -1.02975465
C      1.50364441    -2.02974271    -0.84877290
C      0.18222896    -1.79820244    -1.57944479
O     -1.01176321    -2.04948448    -0.91077502
C      0.14733998    -1.99297172    -3.01074082
N      0.12029828    -2.15085032    -4.15695768
H      0.00241664     1.78195777    -0.86809657
H     -1.30819487     0.58909142    -0.61761275
H     -0.64249311     1.49571907     0.77073779
H      1.50021465    -0.00319662    -1.77818584
H      2.36199927    -2.37288559    -1.41363082
H      1.39216285    -2.43656876     0.15016126
H     -1.14386538    -3.00338394    -0.86511741
      16
Molecule       9656 -1548.92554802   NC1(CC1CO)C#N
N     -0.30636431     1.37350651    -0.32817934
C     -0.12657923    -0.02900077    -0.03200668
C     -0.29025815    -0.45523700     1.41642877
C     -1.34748863    -0.83421549     0.42257440
C     -2.70909259    -0.17590918     0.47717938
O     -3.36349689    -0.16274602    -0.77967176
C      0.86609361    -0.73382433    -0.81689019
N      1.66084713    -1.25774167    -1.47567878
H      0.49710099     1.90856489    -0.01119579
H     -0.37188018     1.51724732    -1.33182082
H      0.37767602    -1.21650947     1.80008188
H     -0.51880212     0.35073079     2.10598334
H     -1.35834570    -1.86692091     0.08853890
H     -3.35372216    -0.75650065     1.14607911
H     -2.61512909     0.83404278     0.89465771
H     -2.91363867     0.48598006    -1.32991442
      16
Molecule       9657 -1566.31822797   OCC1CC1(O)C#C
O      0.18092335     0.62964002     0.80179644
C     -0.22057184     0.22603124    -0.49402826
C     -1.55573762    -0.49611321    -0.48324209
C     -1.77298934    -1.70706175    -1.35862203
C     -1.60227694    -1.87197129     0.14337681
O     -0.35251650    -2.31403057     0.62255230
C     -2.73235596    -2.26601213     0.94165730
C     -3.66321568    -2.63204271     1.61002472
H      0.31021044    -0.18302502     1.30503638
H     -0.30365233     1.14006569    -1.09157147
H      0.53857414    -0.41052324    -0.96842731
H     -2.41793842     0.13008016    -0.27944227
H     -2.75314052    -1.88618901    -1.78441554
H     -0.93396291    -2.03589459    -1.96337702
H     -0.36919439    -3.27632021     0.66727685
H     -4.48556927    -2.93810415     2.20823807
      15
Molecule       9658 -1482.76408715   OCC1CC1(O)C#N
O      0.18642029     0.65714298     0.78542457
C     -0.19649712     0.20532868    -0.49737009
C     -1.54303839    -0.49700823    -0.48181370
C     -1.78392747    -1.70226379    -1.35382759
C     -1.60099225    -1.87320651     0.14536850
O     -0.38113231    -2.34822717     0.64143068
C     -2.75373607    -2.23579182     0.94085477
N     -3.66702257    -2.55375144     1.57555127
H      0.33793618    -0.12982127     1.32135573
H     -0.26279419     1.09419300    -1.13317739
H      0.56027613    -0.45904306    -0.93545421
H     -2.39379570     0.14265560    -0.27181440
H     -2.76910670    -1.86959959    -1.77274606
H     -0.95448962    -2.05062475    -1.96067175
H     -0.36418566    -3.30927482     0.56718746
      18
Molecule       9659 -1729.58991671   CC1(CC1CO)C=O
C     -0.03708737     1.57638297    -0.09172479
C     -0.00829889     0.06893373     0.05023501
C      1.29344134    -0.71196517    -0.13070436
C      0.67277803    -0.64201811     1.22285445
C      1.30990026     0.12678039     2.35235786
O      2.22616806    -0.75118895     2.99208677
C     -1.22223265    -0.62900667    -0.44732411
O     -2.18438087    -0.08040248    -0.92547939
H      0.91657657     2.03069078     0.18490977
H     -0.25636269     1.84713942    -1.12832228
H     -0.82402569     2.01601200     0.52866961
H      1.26384525    -1.65087451    -0.67368830
H      2.17848574    -0.11301776    -0.31795584
H      0.17670389    -1.54734932     1.56522752
H      1.82120007     1.02164475     1.96863235
H      0.53224236     0.46793564     3.05385617
H      2.57040022    -0.30627463     3.77240556
H     -1.18355801    -1.74010095    -0.34715366
      17
Molecule       9660 -1608.07961064   CC1(NC1CO)C=O
C      0.06140616     1.57166509    -0.17381748
C      0.00960534     0.08196199     0.06733287
N      1.28820575    -0.67205634     0.06465191
C      0.52333754    -0.60117541     1.30605918
C      1.18204525     0.12868807     2.45575301
O      2.17957413    -0.68028111     3.05465684
C     -1.14104149    -0.63583577    -0.55771405
O     -2.03674373    -0.10653027    -1.16360059
H      1.00136434     1.99596482     0.17975067
H     -0.02946660     1.77592289    -1.24420983
H     -0.77130007     2.07329659     0.32719278
H      1.17378716    -1.57860838    -0.38718635
H     -0.00469738    -1.50463754     1.61271213
H      1.59395945     1.08685038     2.11500633
H      0.44413592     0.33639799     3.23724222
H      2.83973261    -0.85305975     2.37368439
H     -1.10032194    -1.74561684    -0.42663040
      16
Molecule       9661 -1543.67266625   CC1(OC1CO)C=O
C      0.07369832     1.57076174    -0.16919945
C     -0.01452979     0.09189253     0.10916650
O      1.19763059    -0.69005128     0.08755438
C      0.50436471    -0.57552659     1.32995158
C      1.22477330     0.13542439     2.45131245
O      2.17176021    -0.72352556     3.06189008
C     -1.14769217    -0.63603053    -0.56020425
O     -2.07710459    -0.09158978    -1.09693536
H      0.94348379     2.02206190     0.30801338
H      0.14061981     1.74086003    -1.24748017
H     -0.83217487     2.07055163     0.18409187
H      0.02176644    -1.50321035     1.64722410
H      1.69314975     1.05731472     2.08507850
H      0.50735446     0.40537618     3.23363661
H      2.82097335    -0.95811775     2.38937625
H     -1.04318869    -1.74296193    -0.52040216
      20
Molecule       9662 -1919.11095405   CCC1CC1(C)C=O
C      0.27731447     1.53950164    -0.04300894
C     -0.15509215     0.07700976    -0.21185386
C      0.65075951    -0.62871430    -1.28225478
C      1.94439267    -1.30957693    -0.98766465
C      0.73500636    -2.15890413    -1.37912712
C      0.07074920    -3.06814305    -0.36425756
C      0.76265856    -2.67817581    -2.77441408
O      1.27826704    -2.11661161    -3.71306416
H      1.33156823     1.60706445     0.24428475
H      0.15221427     2.09806555    -0.97669180
H     -0.31708215     2.03915861     0.72801505
H     -0.05155410    -0.44271599     0.74702397
H     -1.22141649     0.03980658    -0.46928059
H      0.60672215    -0.15874960    -2.26220077
H      2.74202493    -1.24177299    -1.71895393
H      2.26231909    -1.38360197     0.04797201
H      0.14871158    -2.67117712     0.64966548
H     -0.99382912    -3.20833592    -0.58401286
H      0.54203110    -4.05756323    -0.36222795
H      0.25434481    -3.66042001    -2.91203298
      18
Molecule       9663 -1732.47834280   CCC1CC1(O)C=O
C     -0.10251114     1.49766286    -0.20305514
C     -0.10356389     0.05831691     0.32602420
C     -1.43675501    -0.62679190     0.11820122
C     -1.78167475    -1.28473128    -1.18253553
C     -1.51631941    -2.14862983     0.04269291
O     -0.31611631    -2.85672571     0.15108107
C     -2.68606856    -2.78816554     0.70462604
O     -3.80825898    -2.34069457     0.69683884
H      0.86810964     1.97479755    -0.03667110
H     -0.31242854     1.52397789    -1.27740460
H     -0.86368832     2.10578659     0.29745514
H      0.68257024    -0.52619311    -0.16135422
H      0.13683316     0.05934124     1.39624802
H     -2.27983688    -0.18599292     0.64452340
H     -2.80643528    -1.24677661    -1.53492114
H     -1.01277534    -1.31600440    -1.94841995
H     -0.28084983    -3.50836853    -0.55683530
H     -2.42954697    -3.73566403     1.22979726
      19
Molecule       9664 -1797.41051261   CCC1NC1(C)C=O
C     -0.21569883     1.51929584    -0.27159199
C     -0.07119228     0.09529356     0.28111833
C     -1.38182233    -0.65471866     0.21671292
N     -1.74503968    -1.29422877    -1.04204981
C     -1.49178194    -2.16164248     0.12220591
C     -0.30009331    -3.09202543     0.08244119
C     -2.71603353    -2.70227751     0.78677651
O     -3.83017092    -2.27252019     0.59339146
H      0.73553680     2.05744483    -0.22382434
H     -0.54166966     1.49403965    -1.31575025
H     -0.95405755     2.09404504     0.29810584
H      0.68965448    -0.44113060    -0.29259815
H      0.27235680     0.13054120     1.32268697
H     -2.19689292    -0.18563704     0.76843759
H     -2.75684587    -1.24311877    -1.16810154
H      0.56796525    -2.60725590    -0.36443967
H     -0.02831396    -3.42203794     1.09135546
H     -0.52480083    -3.98217530    -0.51504253
H     -2.54156862    -3.54703010     1.48826366
      18
Molecule       9665 -1733.28343745   CCC1OC1(C)C=O
C     -0.39266045     1.47196016     0.34464594
C      0.39258783     0.20214858    -0.00963865
C      0.80678255    -0.55590584     1.22908773
O     -0.17903179    -1.32367203     1.91201328
C      0.92381333    -2.03585422     1.31343457
C      0.63710145    -2.98284062     0.17717313
C      1.89139051    -2.52736917     2.35133518
O      2.59902205    -3.49254101     2.21825818
H      0.20358763     2.14804610     0.96678235
H     -0.68142552     2.01608458    -0.55898628
H     -1.30243433     1.22078802     0.89774727
H     -0.21273716    -0.43824072    -0.65606568
H      1.29820399     0.46427138    -0.57126238
H      1.44273205     0.02282003     1.90643374
H     -0.09170492    -2.56877919    -0.51959578
H      1.56172009    -3.21159879    -0.35964770
H      0.24499194    -3.92587668     0.56889702
H      1.89183488    -1.91005456     3.27757454
      19
Molecule       9666 -1790.55936423   CCN1CC1(C)C=O
C     -0.03939097     1.56369475    -0.14440836
C      0.02870670     0.09352013     0.26235226
N     -1.28934375    -0.52254016     0.11942315
C     -1.61831389    -1.17025057    -1.12882788
C     -1.41407159    -1.99321269     0.11901883
C     -0.23735527    -2.93640525     0.24123893
C     -2.66111855    -2.42917203     0.82402663
O     -2.81799983    -3.51342732     1.32679760
H      0.93233407     2.04613279    -0.00210469
H     -0.31673629     1.66522148    -1.19870096
H     -0.78504501     2.09416156     0.45385528
H      0.80260337    -0.41803502    -0.33149350
H      0.32156148     0.00952717     1.31504942
H     -2.61427771    -0.98715083    -1.52605963
H     -0.83840474    -1.27585748    -1.88328936
H      0.58369719    -2.66465319    -0.42392510
H      0.13870327    -2.96138483     1.26900509
H     -0.56319736    -3.94986889    -0.00574951
H     -3.44994857    -1.64508301     0.84543549
      18
Molecule       9667 -1726.66195753   COC1CC1(C)C=O
C     -0.22572021     1.09873707    -0.31393499
O      0.54768703    -0.03226345     0.05196029
C      0.97230877    -0.77402337    -1.03133490
C      1.45714614    -2.14440608    -0.78010501
C      0.11630461    -1.99136376    -1.49810141
C     -1.16441279    -2.31993377    -0.76298830
C      0.14222594    -2.18892207    -2.96442638
O      1.13459958    -2.09738702    -3.65343675
H      0.34287746     1.77428318    -0.96843250
H     -1.15030463     0.80674198    -0.82997086
H     -0.47825962     1.62423266     0.60909150
H      1.43395676    -0.20622112    -1.83917089
H      2.28433003    -2.50464689    -1.38127541
H      1.40875479    -2.50293115     0.24222838
H     -1.16557792    -1.85818115     0.22701868
H     -2.04005781    -1.94890251    -1.30794502
H     -1.28723891    -3.40062235    -0.63309147
H     -0.85029839    -2.40455874    -3.42227370
      16
Molecule       9668 -1538.90484931   COC1CC1(O)C=O
C     -0.26553892     1.05704036    -0.32565397
O      0.43828285    -0.11927587     0.06161624
C      0.98481799    -0.79824342    -1.01995124
C      1.45590826    -2.18650587    -0.77907175
C      0.14107453    -1.98641130    -1.52366512
O     -1.06496606    -2.23002588    -0.87529419
C      0.10461721    -2.21478460    -2.98331861
O      1.07945650    -2.15239268    -3.69771095
H      0.40692140     1.77154528    -0.81825051
H     -1.09496191     0.82382657    -1.00596604
H     -0.65843791     1.50552426     0.58862380
H      1.49016454    -0.18515959    -1.76421313
H      2.29862498    -2.53525311    -1.36517663
H      1.36438930    -2.57593771     0.22875626
H     -1.10148702    -1.62116742    -0.12448460
H     -0.91148789    -2.42896169    -3.37825208
      16
Molecule       9669 -1544.80155579   OCC1CC1(O)C=O
O      0.01441756     0.70679263     0.78595464
C     -0.32281424     0.26287803    -0.51426289
C     -1.57738022    -0.58884756    -0.52920845
C     -1.65379781    -1.80842717    -1.39545259
C     -1.48716615    -1.97097837     0.10592381
O     -0.24070318    -2.30759458     0.65265541
C     -2.66394459    -2.43411394     0.89162878
O     -3.81314461    -2.26341771     0.56378694
H      0.25216950    -0.08262499     1.28591985
H     -0.48833228     1.16287628    -1.11576408
H      0.50563944    -0.29314929    -0.97510183
H     -2.51012230    -0.07117260    -0.32833945
H     -2.61553662    -2.10003499    -1.80209345
H     -0.78491589    -2.04922251    -1.99985251
H      0.00833036    -3.18983451     0.35839847
H     -2.38582534    -2.95567077     1.83474824
      20
Molecule       9670 -1844.09031450   CC1(CO)CC1CO
C     -0.03527980     1.60944790    -0.05503940
C     -0.02674564     0.09417072     0.04333541
C     -1.29278466    -0.55082128    -0.47851107
O     -1.42666968    -0.23757046    -1.86031244
C      1.26380364    -0.65890451    -0.18042021
C      0.64491622    -0.62486907     1.19589595
C      1.31387095     0.09497473     2.33690939
O      2.26159127    -0.79722553     2.91338383
H      0.92797664     2.04795563     0.21587059
H     -0.26353778     1.90610868    -1.08240516
H     -0.80091163     2.04849005     0.59684443
H     -1.24362128    -1.64037481    -0.32558684
H     -2.15909936    -0.17627105     0.09207741
H     -2.29743718    -0.52514015    -2.14920953
H      1.23536158    -1.58680296    -0.74110271
H      2.16482011    -0.07407713    -0.33632024
H      0.16278251    -1.54446398     1.52000618
H      1.80493168     1.01268111     1.98100162
H      0.55950085     0.39762089     3.08189706
H      2.64594348    -0.36499771     3.68193659
      19
Molecule       9671 -1724.05026312   CC1(CO)NC1CO
C      0.07056849     1.61617725    -0.12839241
C     -0.09754375     0.13180148     0.12820772
C     -1.34020758    -0.47859009    -0.50319090
O     -1.28492528    -0.52719572    -1.92160343
N      1.14028207    -0.66788683     0.08097451
C      0.40926440    -0.54317519     1.35896099
C      1.18908972     0.11950622     2.47220531
O      2.27108544    -0.70114066     2.88000406
H      1.02281930     1.98487200     0.25360827
H      0.06257627     1.81779252    -1.20618390
H     -0.74015130     2.19250652     0.33132140
H     -1.44317859    -1.52026254    -0.18056257
H     -2.23498682     0.06255967    -0.15661433
H     -1.34980658     0.37146282    -2.25835490
H      0.96108160    -1.56725762    -0.35934771
H     -0.15064672    -1.41847981     1.68752776
H      1.54144983     1.11256583     2.16163634
H      0.55257905     0.25358274     3.35339517
H      2.77432869    -0.88435963     2.07728392
      18
Molecule       9672 -1663.68510722   CC1(CO)OC1CO
C     -0.10349149     1.63970288    -0.01070128
C     -0.20146148     0.14748387     0.21456798
C     -1.37954696    -0.52384034    -0.47348731
O     -1.26798204    -0.42733348    -1.88281019
O      1.01938880    -0.60703431     0.02789700
C      0.43225524    -0.55541280     1.34337786
C      1.28582288     0.08803182     2.40836072
O      2.37120700    -0.75524492     2.75802011
H      0.86749009     2.03358344     0.29101313
H     -0.24970987     1.84906481    -1.07407622
H     -0.88621644     2.16537810     0.54686063
H     -1.44559110    -1.57180879    -0.14735573
H     -2.31605769    -0.02397202    -0.20331494
H     -0.43315843    -0.84926539    -2.11809289
H     -0.00502315    -1.50563647     1.65734711
H      1.63504903     1.07643695     2.08282884
H      0.69602095     0.22341944     3.32172552
H      2.86638373    -0.91896550     1.94725892
      22
Molecule       9673 -2032.18125776   CCC1(C)CC1CO
C      0.02699447     1.52907169    -0.36306713
C     -0.02743036     0.10995982     0.21945809
C     -1.40773702    -0.53451201     0.14892476
C     -2.47896084     0.17864153     0.95857434
C     -1.83975395    -1.17754442    -1.15084767
C     -1.55092662    -2.04225906     0.05434545
C     -0.39788421    -3.01157836     0.05872895
O     -0.85118911    -4.21972454    -0.54386141
H      1.04942376     1.91886521    -0.33816131
H     -0.31146571     1.53796712    -1.40460273
H     -0.60307321     2.22602165     0.19739261
H      0.69869837    -0.51001255    -0.31568386
H      0.30593242     0.13540506     1.26630592
H     -2.64080868     1.20249197     0.60513789
H     -3.43733499    -0.34514197     0.89153537
H     -2.20217311     0.23262614     2.01863550
H     -2.86831669    -1.06382313    -1.47672278
H     -1.11991699    -1.21084182    -1.96357076
H     -2.42225456    -2.45065938     0.56077584
H      0.46051650    -2.60076269    -0.49276134
H     -0.06372984    -3.19365144     1.09361303
H     -0.14004316    -4.86476097    -0.48491105
      22
Molecule       9674 -2029.40076331   CCC1(C)CC1OC
C     -0.26564523     1.25830442    -0.10280809
C      0.31401366    -0.16195341    -0.08404038
C      0.86315924    -0.58830024     1.26945346
C      2.12067443     0.12347422     1.73140488
C     -0.14991783    -0.99015258     2.33364199
C      0.70018165    -2.03911663     1.68859457
O      0.04213581    -2.95575268     0.87079727
C      0.91796559    -3.63433219    -0.00785265
H      0.49355213     2.01169765     0.13062834
H     -0.67523704     1.49946586    -1.08883523
H     -1.07222993     1.36199000     0.63055676
H     -0.45843771    -0.87540578    -0.38797108
H      1.11439748    -0.23435597    -0.83362775
H      1.94454761     1.19280992     1.89410896
H      2.48864079    -0.29088235     2.67585261
H      2.92367178     0.02803584     0.99039632
H      0.03460736    -0.73192402     3.37115309
H     -1.19635105    -0.98775657     2.04628839
H      1.51084570    -2.47853625     2.27475258
H      0.31543114    -4.34504596    -0.57854082
H      1.41679328    -2.94543964    -0.70379061
H      1.69177533    -4.18840718     0.54522188
      21
Molecule       9675 -1912.77750098   CCC1(C)NC1CO
C     -0.02783580     1.43631510    -0.51814259
C     -0.02486016     0.12001892     0.26993808
C     -1.37831154    -0.57780150     0.28029996
C     -2.49075815     0.19038825     0.97313949
N     -1.72028278    -1.28446122    -0.97406352
C     -1.50769859    -2.06554597     0.26609720
C     -0.38366319    -3.07437761     0.19327301
O     -0.70372511    -4.10825444    -0.72449468
H      0.97922918     1.86146048    -0.56284374
H     -0.36909902     1.26444180    -1.54372224
H     -0.68070143     2.18819748    -0.06431134
H      0.72064045    -0.54586602    -0.17078662
H      0.28786639     0.30336585     1.30630117
H     -2.69876482     1.13834941     0.46582928
H     -3.41866749    -0.39019045     0.99152010
H     -2.22108491     0.42274312     2.00947017
H     -2.71446083    -1.19636195    -1.16913250
H     -2.40341423    -2.46149075     0.74402222
H      0.56341792    -2.58904569    -0.07707995
H     -0.24376896    -3.55677827     1.16663589
H     -0.91497384    -3.66056609    -1.55288177
      20
Molecule       9676 -1850.90318481   CCC1(C)OC1CO
C      0.52258931     1.30482027     0.35807070
C     -0.30267622     0.15236121    -0.23106608
C      0.38900534    -0.53338692    -1.39984725
C      0.51451398     0.29675848    -2.66335058
O      1.58598592    -1.26387542    -1.06091715
C      0.44774001    -2.00280288    -1.54147217
C     -0.10389209    -3.03233441    -0.58641075
O      0.78376690    -4.13512777    -0.48108761
H      1.50859622     0.94641416     0.66799766
H      0.66839509     2.11694075    -0.36029801
H      0.02178357     1.72665554     1.23424443
H     -0.50478465    -0.57446843     0.55890117
H     -1.27699463     0.52406340    -0.57283450
H      1.06136374     1.22483328    -2.47175840
H      1.05321311    -0.25759993    -3.43524799
H     -0.47501126     0.56313220    -3.05038742
H      0.58402642    -2.39417658    -2.55246620
H     -0.30297101    -2.59046448     0.39835412
H     -1.04695564    -3.43374692    -0.97364537
H      1.63613230    -3.77526578    -0.20984770
      20
Molecule       9677 -1846.70012639   CCC1(O)CC1CO
C     -0.02168938     1.57487120    -0.34736634
C      0.01579042     0.12707345     0.15880074
C     -1.34942033    -0.53737382     0.14340028
O     -2.29695509     0.10109227     0.96888252
C     -1.87549519    -1.19569053    -1.11130864
C     -1.53047958    -2.02861613     0.11047421
C     -0.39366144    -3.01470039     0.09018497
O     -0.87608136    -4.21778416    -0.49727655
H      0.97739432     2.02014243    -0.33897965
H     -0.40378518     1.62632286    -1.37291369
H     -0.66018104     2.19936330     0.28632471
H      0.71321054    -0.45138448    -0.45562585
H      0.40372388     0.10903977     1.18488253
H     -2.56723504     0.91558829     0.53164211
H     -2.92499757    -1.06589314    -1.35033544
H     -1.21563386    -1.26593562    -1.97075131
H     -2.38642653    -2.36831356     0.68571368
H      0.45686814    -2.61418107    -0.48267798
H     -0.03843400    -3.19449926     1.11780750
H     -0.17869023    -4.87748957    -0.43696994
      20
Molecule       9678 -1843.33416559   CCC1(O)CC1OC
C      0.16704828     1.30311112    -0.11170855
C     -0.03390018    -0.16994369     0.26372179
C     -1.46648721    -0.63472090     0.09836677
O     -2.39273335    -0.04773761     0.97871736
C     -1.97479735    -1.01576288    -1.28446938
C     -1.78031963    -2.07027465    -0.23117064
O     -0.76152316    -2.99236374    -0.44963542
C     -0.38146452    -3.67911174     0.72847121
H      1.20842143     1.60726222     0.02879987
H     -0.09850025     1.48646407    -1.15850759
H     -0.44953552     1.95872867     0.51345086
H      0.61324163    -0.80778248    -0.34606587
H      0.25938689    -0.32133426     1.31004029
H     -2.57271597     0.84633003     0.66807296
H     -2.99215767    -0.75196363    -1.55105632
H     -1.26064005    -1.00897107    -2.10117556
H     -2.67544874    -2.47528063     0.24338317
H      0.40380820    -4.38536216     0.44905237
H      0.00515186    -2.99376096     1.49508860
H     -1.22705646    -4.23729241     1.15741288
      24
Molecule       9679 -2222.23254061   CCC1CC1(C)CC
C      0.39307433     1.57291452     0.07807525
C     -0.13926697     0.14415126    -0.08989429
C      0.49382189    -0.56943836    -1.26811256
C      1.81543813    -1.29553229    -1.13440283
C      0.55244826    -2.07478662    -1.43804349
C     -0.01620161    -2.98364411    -0.36247815
C      0.38965167    -2.59858639    -2.86155202
C      1.13644054    -3.90717007    -3.15048364
H      1.47584880     1.57118704     0.24166400
H      0.19580697     2.17545770    -0.81557607
H     -0.07725577     2.07568246     0.92908894
H      0.03994761    -0.41493915     0.83507461
H     -1.22943720     0.17577294    -0.22025205
H      0.36647923    -0.02478191    -2.20293411
H      2.55980389    -1.18075398    -1.91630786
H      2.23645794    -1.38483002    -0.13683526
H      0.11198677    -2.56773436     0.63951513
H     -1.08868964    -3.15528735    -0.51668371
H      0.47790178    -3.96103387    -0.36993152
H     -0.68011255    -2.73587407    -3.07324699
H      0.74055269    -1.82984911    -3.56097306
H      1.03153665    -4.19034508    -4.20262151
H      2.20558188    -3.80568592    -2.93513396
H      0.75381079    -4.73757179    -2.54922354
      22
Molecule       9680 -2033.95899209   CCC1CC1(C)CO
C     -0.10099117     1.53547745    -0.33778989
C     -0.02066853     0.10449918     0.20822193
C     -1.36869740    -0.58860427     0.20469073
C     -1.89041697    -1.30214253    -1.02208730
C     -1.54231693    -2.09380713     0.21900674
C     -0.34576416    -3.02696295     0.19532933
C     -2.70153572    -2.61785921     1.03771007
O     -3.16313422    -3.83162900     0.45381867
H      0.87913038     2.02253720    -0.32295549
H     -0.46677899     1.54121533    -1.36988022
H     -0.78664255     2.14784317     0.25841962
H      0.69998230    -0.46776466    -0.38604713
H      0.37853408     0.12725727     1.23115105
H     -2.12267836    -0.04278728     0.77105016
H     -2.93520388    -1.19331646    -1.29319642
H     -1.22049144    -1.39073058    -1.87223253
H      0.43689854    -2.67893813    -0.48269113
H      0.09763768    -3.13110944     1.19357374
H     -0.66126776    -4.02065035    -0.13453528
H     -2.37224331    -2.78640487     2.07675441
H     -3.50606951    -1.86578271     1.06537090
H     -3.79647896    -4.23141340     1.05672694
      22
Molecule       9681 -2030.14122448   CCC1CC1(C)OC
C     -0.19391209     1.54714679    -0.32647841
C     -0.00067886     0.10975565     0.17212078
C     -1.30858344    -0.64965414     0.25584701
C     -1.90086693    -1.35796964    -0.95186578
C     -1.42492495    -2.14742543     0.24915905
C     -0.21448649    -3.05133167     0.15546557
O     -2.42514318    -2.60954846     1.12424495
C     -3.13964566    -3.73957954     0.66686987
H      0.76030997     2.08048833    -0.38053063
H     -0.64578265     1.55915328    -1.32386534
H     -0.85426445     2.11079215     0.34163357
H      0.69598793    -0.41087864    -0.49519753
H      0.47793575     0.12698161     1.16012004
H     -2.05051106    -0.18398660     0.90046675
H     -2.96986523    -1.27947614    -1.11588968
H     -1.30555055    -1.40022251    -1.85950626
H      0.56291411    -2.61433662    -0.47495427
H      0.20742720    -3.22677403     1.15071510
H     -0.47503693    -4.02260716    -0.27809085
H     -2.51774088    -4.64520282     0.63035793
H     -3.95247114    -3.90846486     1.37772875
H     -3.56819413    -3.57421063    -0.33217218
      22
Molecule       9682 -2037.53705108   CCC1CC1(O)CC
C     -0.37196544     1.45904181     0.23853898
C      0.23217466     0.08925019    -0.09063065
C      0.92200822    -0.54660954     1.09883552
C      0.11334673    -1.29489213     2.14842976
C      1.06277004    -2.03648511     1.23348143
O      0.49536663    -2.78382351     0.18355981
C      2.34474053    -2.62834655     1.79010791
C      2.15322337    -4.02009833     2.40424681
H      0.39702817     2.16188754     0.57846960
H     -0.85887345     1.89788195    -0.63818635
H     -1.11962363     1.37910745     1.03489104
H     -0.54333048    -0.58968256    -0.45698228
H      0.95368180     0.19493904    -0.91122577
H      1.76305266     0.02676940     1.48484856
H      0.36770421    -1.18113095     3.19736262
H     -0.94742310    -1.41423569     1.94957448
H      0.05303384    -3.54653146     0.56988162
H      3.08286647    -2.68304612     0.98008307
H      2.75149117    -1.94427019     2.54399338
H      1.43033992    -3.99572775     3.22728249
H      1.79198308    -4.73359779     1.65577235
H      3.09595495    -4.41139457     2.79764580
      20
Molecule       9683 -1849.83077113   CCC1CC1(O)CO
C      0.28651069     1.44809426     0.22358281
C     -0.20892110     0.05171238    -0.16832570
C      0.53909874    -0.51923892    -1.35645904
C      1.88620148    -1.20030172    -1.16895284
C      0.66120640    -1.99931883    -1.55671583
O      0.06634665    -2.81093725    -0.58209223
C      0.55768282    -2.59437735    -2.93673180
O      1.18743955    -3.87554867    -2.87838658
H      1.34808144     1.42777114     0.49178872
H      0.16872367     2.15858765    -0.60245326
H     -0.27070047     1.83938109     1.08063371
H     -0.11210409    -0.63583613     0.67709245
H     -1.28043178     0.09425899    -0.40284854
H      0.43682558     0.06543344    -2.26959457
H      2.67051571    -1.03875723    -1.90084416
H      2.23063396    -1.32934293    -0.14827808
H      0.43924608    -3.69050599    -0.72297403
H     -0.50246803    -2.69613624    -3.21147733
H      1.04623399    -1.94198358    -3.67525280
H      0.87705104    -4.40181631    -3.62019208
      21
Molecule       9684 -1912.36146220   CCC1NC1(C)CO
C     -0.20102634     1.51190619    -0.37908222
C     -0.02027672     0.11825788     0.23429774
C     -1.33512021    -0.62285176     0.33855269
N     -1.84032875    -1.28152615    -0.87938532
C     -1.50513957    -2.10519064     0.29691706
C     -0.33710018    -3.05487329     0.11824659
C     -2.66418926    -2.67516042     1.09861025
O     -3.37683335    -3.69747705     0.41434216
H      0.75470981     2.03897436    -0.45660244
H     -0.63036193     1.43422700    -1.38265109
H     -0.87364225     2.12886986     0.22749228
H      0.68156319    -0.45785157    -0.37558220
H      0.42223257     0.20435470     1.23543831
H     -2.07349911    -0.09578741     0.94638859
H     -2.84958545    -1.18557288    -0.96464013
H      0.43186826    -2.62539300    -0.52457549
H      0.11524944    -3.31217850     1.08283535
H     -0.66647182    -3.98509773    -0.36064046
H     -2.30118617    -3.03099948     2.07650958
H     -3.40246944    -1.88906191     1.29071282
H     -2.79326864    -4.45589573     0.31582121
      22
Molecule       9685 -2040.15251055   CCC1OC1(C)CC
C     -0.38588009     1.46154753     0.50724798
C      0.21840413     0.19745611    -0.11829139
C      1.04038238    -0.57880492     0.88340326
O      0.33279080    -1.28853478     1.91163503
C      1.14463187    -2.04795974     0.99309034
C      0.38628935    -2.97484223     0.06602915
C      2.39710654    -2.63479422     1.63086567
C      2.10245053    -3.76129310     2.62974122
H      0.39544149     2.12910240     0.88681357
H     -0.97714966     2.02014879    -0.22428287
H     -1.03745708     1.19849296     1.34572543
H     -0.58158873    -0.42857101    -0.52276236
H      0.86737263     0.47069271    -0.96090306
H      1.89389120    -0.01147429     1.26775566
H     -0.52867671    -2.51375800    -0.30710664
H      1.00965923    -3.25749005    -0.78957102
H      0.10279548    -3.89363941     0.58864572
H      3.06460086    -2.99771161     0.83846134
H      2.93024367    -1.83020518     2.14847911
H      3.02036854    -4.08406131     3.12991565
H      1.40133609    -3.41509497     3.39494766
H      1.66786477    -4.64018988     2.14379498
      20
Molecule       9686 -1852.90368500   CCC1OC1(C)CO
C      0.64210200     1.40942196     0.15864352
C     -0.16493417     0.12977773    -0.09523053
C      0.28482863    -0.57379130    -1.35350565
O      1.55245040    -1.25202812    -1.31326907
C      0.35620775    -2.03316153    -1.54381676
C      0.00064898    -3.03384983    -0.46765901
C      0.32018228    -2.58111240    -2.96092520
O      1.32212657    -3.56644190    -3.14871217
H      1.70483174     1.17556805     0.27106469
H      0.54005956     2.11502824    -0.67308592
H      0.30432449     1.91362734     1.06865234
H     -0.07503268    -0.54035155     0.76396323
H     -1.23033119     0.37333953    -0.20044793
H      0.15394008     0.02770935    -2.25800027
H     -1.07190388    -3.25654275    -0.48708593
H      0.54135909    -3.96642749    -0.65298281
H      0.26627227    -2.67092689     0.52580490
H     -0.63801016    -3.07314410    -3.16074073
H      0.43455400    -1.75425509    -3.67729646
H      2.15872588    -3.14240897    -2.92274041
      23
Molecule       9687 -2095.51014089   CCN1CC1(C)CC
C     -0.26284296     1.58410748    -0.34646283
C      0.01368577     0.17219426     0.16733779
N     -1.22393498    -0.59902367     0.19391605
C     -1.55462195    -1.40649532    -0.97802750
C     -1.21573931    -2.06207641     0.32282982
C      0.09134105    -2.82533267     0.44448100
C     -2.35177265    -2.58861533     1.19147321
C     -2.84851740    -3.98718075     0.80637186
H      0.65132274     2.18612239    -0.33838921
H     -0.64106390     1.55613899    -1.37378249
H     -1.01449642     2.07843563     0.27507398
H      0.80004764    -0.28977215    -0.45284914
H      0.40274630     0.21918513     1.19193779
H     -2.58382908    -1.35151837    -1.32676993
H     -0.81326089    -1.46874590    -1.77545480
H      0.86915765    -2.43350964    -0.21363559
H      0.46773525    -2.79248433     1.47404587
H     -0.05393872    -3.87816833     0.18350853
H     -2.02470268    -2.58895429     2.24039446
H     -3.17516411    -1.87020202     1.12807086
H     -3.70845062    -4.27453812     1.41912020
H     -3.16034386    -4.02011025    -0.24328868
H     -2.07799737    -4.75170156     0.94789712
      21
Molecule       9688 -1907.83900146   CCN1CC1(C)CO
C      0.38410903     1.54805268     0.02604270
C     -0.16095674     0.12549951    -0.07961720
N      0.45410658    -0.56382943    -1.21023951
C      1.67221238    -1.33159701    -0.96552860
C      0.39170129    -2.02214602    -1.32071638
C     -0.31700817    -2.88195407    -0.29148886
C      0.20675193    -2.49638796    -2.75449961
O      0.69688005    -3.81378535    -2.96366292
H      1.46256022     1.53842593     0.21587631
H      0.21101396     2.09607479    -0.90422089
H     -0.09908549     2.08767703     0.84649574
H     -0.00584582    -0.39730322     0.87835461
H     -1.24300932     0.15367340    -0.25569519
H      2.47169362    -1.20642589    -1.69395954
H      2.01408775    -1.42732007     0.06510512
H     -0.02383896    -2.64873468     0.73385508
H     -1.40479552    -2.76861499    -0.37172004
H     -0.08188490    -3.93202823    -0.48558094
H     -0.86097436    -2.53805065    -2.99942116
H      0.67388889    -1.76850523    -3.43215975
H      1.64214720    -3.80127841    -2.77945897
      20
Molecule       9689 -1841.20879102   COC1(C)CC1CO
C      0.08590509     1.22513179    -0.35271022
O     -0.08699881    -0.00228558     0.32719039
C     -1.35580839    -0.58608809     0.17456916
C     -2.46228405     0.10334582     0.94468383
C     -1.65386632    -1.25502133    -1.14646771
C     -1.34855894    -2.08837043     0.08534061
C     -0.06405177    -2.86958862     0.15629698
O     -0.23410603    -4.06392564    -0.60185804
H      1.13378462     1.50952466    -0.22931052
H     -0.13606399     1.13019479    -1.42500735
H     -0.54327877     2.02475021     0.06227635
H     -2.64490282     1.11728624     0.57280142
H     -3.39891715    -0.45348344     0.85368034
H     -2.20273829     0.17093341     2.00635051
H     -2.66776962    -1.23660079    -1.53133010
H     -0.88084426    -1.21906389    -1.90697562
H     -2.19424662    -2.59085860     0.54711311
H      0.76014057    -2.25688517    -0.23115098
H      0.16783713    -3.10277794     1.20794888
H      0.57367535    -4.57973668    -0.52084706
      20
Molecule       9690 -1841.55643127   COC1CC1(C)CO
C     -0.28036921     1.10207245    -0.64961734
O     -0.31290204     0.18462731     0.42428169
C     -1.36327994    -0.72387483     0.32714171
C     -1.20784689    -1.96608960    -0.52623875
C     -1.20002428    -2.05600612     0.99211366
C      0.11154334    -2.37654598     1.68103323
C     -2.41184810    -2.64485533     1.70433228
O     -3.65507542    -2.37576427     1.07415493
H      0.56726152     1.76997516    -0.47840032
H     -0.15009973     0.59292314    -1.61561470
H     -1.20217413     1.70142668    -0.69745128
H     -2.35686285    -0.27553811     0.35428870
H     -2.07085577    -2.31128527    -1.08696368
H     -0.25632048    -2.10948155    -1.02755081
H      0.94173053    -1.85122050     1.20659852
H      0.08554200    -2.06789023     2.73284817
H      0.31620028    -3.45303645     1.65344455
H     -2.26390770    -3.72858367     1.83750433
H     -2.48546730    -2.20536064     2.70635707
H     -3.72776117    -2.95148290     0.30733814
      20
Molecule       9691 -1836.85701285   COC1CC1(C)OC
C     -0.00595709     1.09967951     0.30473013
O     -0.23282980    -0.00560165    -0.55025625
C     -1.37853143    -0.71940614    -0.21407122
C     -1.49574669    -2.11369536    -0.76064571
C     -1.30905557    -1.88984703     0.73356221
C      0.00226478    -2.26927099     1.38340867
O     -2.45205888    -2.01377414     1.53587143
C     -2.85043377    -3.34708396     1.78906911
H      0.89446910     1.60371300    -0.05398915
H     -0.84733824     1.80796665     0.27531506
H      0.14611022     0.78651981     1.34680192
H     -2.29208096    -0.12550589    -0.15793735
H     -2.46838876    -2.43194502    -1.11823079
H     -0.64764872    -2.49226168    -1.32108531
H      0.83702233    -1.92702065     0.76765467
H      0.08305065    -1.80290340     2.37090828
H      0.09697531    -3.35290065     1.51040401
H     -3.79716651    -3.29714011     2.33246932
H     -3.00244965    -3.90985438     0.85684511
H     -2.12107567    -3.88991902     2.40638044
      18
Molecule       9692 -1655.66114364   COC1CC1(O)CO
C      0.01647730     0.97379585     0.43831395
O     -0.13622060    -0.14848380    -0.42067905
C     -1.40197231    -0.73458513    -0.30788552
C     -1.51305450    -2.14636727    -0.82309448
C     -1.50603662    -1.88246588     0.66770399
O     -0.34822684    -2.20102428     1.39446555
C     -2.72584180    -2.12137865     1.51622621
O     -2.86856607    -3.48527187     1.87211919
H      1.02737547     1.35782879     0.28480782
H     -0.70696877     1.76292040     0.18925447
H     -0.11351357     0.69558252     1.49233636
H     -2.23521830    -0.04381527    -0.44269461
H     -2.43764052    -2.44730644    -1.30322645
H     -0.61285674    -2.57587694    -1.25027791
H      0.39055711    -1.77457921     0.94042758
H     -2.66488472    -1.48112015     2.41114333
H     -3.62891466    -1.84289774     0.96367569
H     -2.02213776    -3.75702576     2.24466448
      18
Molecule       9693 -1662.12574619   OCC1CC1(O)CO
O      0.17917350     0.56858261     0.85036954
C     -0.22867182     0.23538046    -0.46585905
C     -1.56027373    -0.49138638    -0.48825013
C     -1.75559832    -1.68524103    -1.40887087
C     -1.62143403    -1.87955728     0.07750235
O     -0.39751520    -2.37563424     0.58207948
C     -2.80343143    -2.31111691     0.91771243
O     -2.86017846    -3.72466635     1.05771632
H      0.33509432    -0.27180913     1.29684484
H     -0.30803253     1.18083676    -1.01226918
H      0.53193820    -0.37428585    -0.97318110
H     -2.42696157     0.13647076    -0.29792115
H     -2.72514017    -1.84900567    -1.86669541
H     -0.90914274    -1.96613892    -2.02801330
H     -0.28196695    -3.26954753     0.24335162
H     -2.75035664    -1.82116090     1.90151532
H     -3.73852204    -2.00248716     0.43995296
H     -2.15893455    -3.96819402     1.67027036
      18
Molecule       9694 -1824.84585411   CC1(CC=CC1)C#C
C     -0.04164289     1.53574537     0.00998882
C     -0.00306570    -0.00864071     0.00245198
C      0.89628258    -0.50262981    -1.18552650
C      2.23598052    -0.74350435    -0.53831032
C      2.15846730    -0.75191342     0.79054895
C      0.75242975    -0.51824090     1.28061245
C     -1.36274216    -0.53426852    -0.08015887
C     -2.48564183    -0.95993056    -0.14844074
H      0.97667653     1.93273330     0.07186310
H     -0.50960812     1.91690946    -0.90203890
H     -0.61268050     1.90571069     0.86620872
H      0.49908495    -1.42563756    -1.62587982
H      0.92844207     0.23870294    -1.99221163
H      3.13641357    -0.92054360    -1.11615417
H      2.98575299    -0.93687564     1.46687082
H      0.69001699     0.21282894     2.09485481
H      0.30739864    -1.44643941     1.66010818
H     -3.47516156    -1.34000776    -0.20845473
      17
Molecule       9695 -1743.56392508   CC1(CC=CC1)C#N
C     -0.04349396     1.57126470     0.00986637
C     -0.00535611     0.02854877     0.00262006
C      0.87538069    -0.48406189    -1.18988259
C      2.20632952    -0.76341910    -0.53993717
C      2.12897110    -0.77146819     0.78852057
C      0.73135977    -0.49918258     1.28294169
C     -1.37275443    -0.48960436    -0.08015304
N     -2.45348672    -0.89545409    -0.14590198
H      0.97866159     1.95625237     0.07168360
H     -0.50693451     1.95620744    -0.90248462
H     -0.60987022     1.94537689     0.86695977
H      0.45578248    -1.39269243    -1.63911137
H      0.92708319     0.26362480    -1.98893434
H      3.10003106    -0.96384323    -1.11964962
H      2.94948819    -0.97952063     1.46557240
H      0.68940528     0.23868303     2.09163431
H      0.26309933    -1.41292261     1.66933401
      15
Molecule       9696 -1510.95871511   CC1(CN=CN1)C#N
C      0.02742427     1.49402230     0.08966951
C     -0.05023631    -0.04034410    -0.00015393
C      0.81731231    -0.60737999    -1.18945066
N      2.07028473    -1.07269153    -0.58556646
C      1.87553894    -1.08297759     0.67375248
N      0.62327529    -0.69843601     1.13340914
C     -1.45365763    -0.46742494    -0.09107089
N     -2.56325960    -0.77730095    -0.18146589
H      1.07721081     1.79998865     0.10903565
H     -0.45672607     1.95308428    -0.77666053
H     -0.46956620     1.86329334     0.99174673
H      0.31094610    -1.44596967    -1.67910019
H      1.00176230     0.16142004    -1.94505487
H      2.61801995    -1.41179514     1.39502262
H      0.54084368    -0.27102560     2.04533923
      15
Molecule       9697 -1530.75287380   CC1(CN=CO1)C#C
C     -0.11014985     1.61208641    -0.01879472
C      0.01875350     0.08767844    -0.02953356
C      0.94322489    -0.44718615    -1.18126879
N      2.12693584    -0.99460969    -0.51001066
C      1.91011851    -0.87230559     0.73105996
O      0.76374485    -0.30591819     1.17425679
C     -1.28600062    -0.56385994    -0.00128808
C     -2.36694989    -1.08797821    -0.01588426
H      0.88525770     2.06525588    -0.02584147
H     -0.65727891     1.94694072    -0.90453201
H     -0.64733877     1.94641146     0.87147494
H      0.45027858    -1.22599641    -1.76914931
H      1.23068317     0.35888959    -1.86430854
H      2.58296102    -1.18892668     1.52067622
H     -3.32028767    -1.55667395    -0.02023501
      14
Molecule       9698 -1446.68166518   CC1(CN=CO1)C#N
C     -0.13703152     1.61831977    -0.02602487
C      0.03070583     0.09961765    -0.02812405
C      0.94661472    -0.43994321    -1.18563271
N      2.11217579    -1.01573646    -0.50968953
C      1.89999527    -0.89077811     0.72988808
O      0.75894163    -0.29520895     1.16933451
C     -1.27637101    -0.57327020     0.00021524
N     -2.30940000    -1.09011288    -0.01597694
H      0.85053890     2.08697504    -0.03898152
H     -0.69220030     1.93697747    -0.91261633
H     -0.67681221     1.94766059     0.86432877
H      0.44535512    -1.20081057    -1.78933118
H      1.25269402     0.37209781    -1.85242847
H      2.56065654    -1.21830915     1.52423111
      16
Molecule       9699 -1620.51998587   NC1(CC=CC1)C#N
N      0.10921607     1.57840676    -0.20890995
C     -0.03997963     0.14254178     0.05308591
C      0.52359536    -0.23057144     1.46425397
C     -0.53124034    -1.13720361     2.04420939
C     -1.64310023    -1.15484105     1.31419979
C     -1.55022727    -0.26351494     0.10261328
C      0.64812986    -0.67129940    -0.97527633
N      1.20073251    -1.26182785    -1.80257973
H      1.09597417     1.82331542    -0.23757087
H     -0.26187399     1.80173637    -1.12918793
H      1.51117226    -0.69866729     1.40338480
H      0.63328156     0.68949068     2.05208209
H     -0.37866059    -1.67803832     2.97088466
H     -2.54187320    -1.71236369     1.55059114
H     -2.15350375     0.64523134     0.22229476
H     -1.87633538    -0.75248348    -0.82080094
      16
Molecule       9700 -1638.44604887   OC1(CC=CC1)C#C
O     -0.08727274     1.40256774     0.00872994
C     -0.00814226    -0.02598014     0.01274293
C      0.58464581    -0.53375977     1.36954383
C     -0.63785605    -0.81160065     2.20508375
C     -1.75251597    -0.80718138     1.47828743
C     -1.48558666    -0.51828940     0.02406098
C      0.75939302    -0.49246220    -1.14493943
C      1.41852112    -0.84720849    -2.08618766
H      0.81023477     1.74236569    -0.07825392
H      1.19015389    -1.43757472     1.22773487
H      1.24461516     0.23073571     1.79593929
H     -0.58063037    -1.01357145     3.26864332
H     -2.74925184    -1.00794823     1.85434080
H     -2.12249335     0.26520101    -0.39759894
H     -1.61229811    -1.41295736    -0.59663861
H      1.98999319    -1.16555305    -2.92291410
      15
Molecule       9701 -1555.84446742   OC1(CC=CC1)C#N
O     -0.10638888     1.44913385     0.02808496
C     -0.01063847     0.03147741     0.02509999
C      0.59775188    -0.50606698     1.35989822
C     -0.62022213    -0.84360087     2.18093896
C     -1.73310490    -0.84196646     1.45210575
C     -1.47360766    -0.49633455     0.00879277
C      0.76784918    -0.41022278    -1.14951707
N      1.40157199    -0.73470782    -2.06018023
H      0.78452874     1.81468331     0.07683063
H      1.22851837    -1.38749652     1.18975172
H      1.23740023     0.26025939     1.81329989
H     -0.55702727    -1.08052991     3.23637640
H     -2.72532078    -1.08010633     1.81670737
H     -2.12525327     0.28849710    -0.38659808
H     -1.58022594    -1.37039390    -0.64427246
      18
Molecule       9702 -1800.90825039   CC1(CC=CC1)C=O
C      0.05876628     1.53369459     0.01586806
C      0.01199496     0.00596462     0.00488095
C      0.79468887    -0.62786316    -1.20013985
C      1.64187134    -1.70731312    -0.57970050
C      1.56762730    -1.71464471     0.74853469
C      0.65588180    -0.64156843     1.28251673
C     -1.42192087    -0.48858446    -0.07816215
O     -2.40233515     0.20797203    -0.12983022
H      1.09458358     1.88214333     0.07525105
H     -0.39514401     1.94714544    -0.88907173
H     -0.49265333     1.93752673     0.86954934
H      0.11788855    -1.02277029    -1.97031744
H      1.40640348     0.13152954    -1.70427072
H      2.25307801    -2.37553934    -1.17645854
H      2.10892644    -2.38977952     1.40229732
H      1.20707764     0.11183306     1.86007765
H     -0.10234406    -1.04457634     1.96798801
H     -1.50847815    -1.60156366    -0.08859071
      15
Molecule       9703 -1507.16291033   CC1(CN=CO1)C=O
C      0.11822112     1.51971935     0.24898432
C     -0.01516919     0.00865610     0.07197571
C      0.69424754    -0.56987414    -1.18425024
N      1.59914929    -1.60775520    -0.66816303
C      1.49943493    -1.56011376     0.59181127
O      0.65544531    -0.66651956     1.17417128
C     -1.49196818    -0.37738227     0.15413177
O     -2.23099580    -0.39048094    -0.79366051
H      1.17579423     1.79777194     0.25740407
H     -0.37763098     2.03278369    -0.58001463
H     -0.33527519     1.85315081     1.18722178
H     -0.02595573    -0.99010815    -1.89120620
H      1.27315264     0.19444331    -1.71431393
H      2.04371404    -2.18094500     1.29455366
H     -1.83378728    -0.62805187     1.18224993
      16
Molecule       9704 -1618.25153914   OC1(CC=CC1)C=O
O      0.17737966     1.54385413    -0.19463872
C     -0.01662640     0.18224569     0.07705794
C      0.53099649    -0.23987211     1.48247085
C     -0.54168423    -1.13707915     2.04065015
C     -1.64841382    -1.12715108     1.29956738
C     -1.52965049    -0.22129311     0.10268252
C      0.68658269    -0.64219158    -0.98379651
O      1.30066245    -0.13726730    -1.89246457
H      0.71833736     1.57860748    -1.00008005
H      1.51332863    -0.72638693     1.42462908
H      0.67028376     0.66944227     2.07919751
H     -0.41241568    -1.68998581     2.96437597
H     -2.55853858    -1.67077255     1.52723380
H     -2.12313946     0.69458514     0.20895714
H     -1.85646508    -0.69580694    -0.83169437
H      0.60201692    -1.74274192    -0.87381459
      18
Molecule       9705 -1824.32564876   CC1(CCC=C1)C#C
C      0.16155865     1.38634945     0.01222487
C     -0.11740374    -0.13785575    -0.00051306
C      0.58853552    -0.84620955    -1.20877718
C      1.91000916    -1.42701710    -0.64812029
C      1.65702807    -1.47853154     0.83881816
C      0.56493322    -0.80647104     1.18968203
C     -1.56350502    -0.36437383    -0.00381584
C     -2.75350414    -0.53908900    -0.00509147
H      1.23915486     1.57135197    -0.03398557
H     -0.31747410     1.87209235    -0.84306639
H     -0.22692434     1.84600036     0.92550455
H     -0.04952862    -1.65930382    -1.56212974
H      0.73882302    -0.15868605    -2.04484966
H      2.14020806    -2.41004184    -1.07403059
H      2.77522193    -0.78833558    -0.87388732
H      2.32375877    -1.98394535     1.52914952
H      0.18792883    -0.67465246     2.19731556
H     -3.80281038    -0.70116612    -0.00602914
      17
Molecule       9706 -1743.08199781   CC1(CCC=C1)C#N
C     -0.06622234     1.53562238    -0.01089177
C      0.00188062    -0.00487675     0.00272119
C      0.80532709    -0.58854717    -1.20889986
C      1.62485171    -1.77442135    -0.64725774
C      1.64599451    -1.50166155     0.83642175
C      0.77452962    -0.56359493     1.19443618
C     -1.37180047    -0.54065830     0.02195437
N     -2.44986860    -0.95906912     0.03949495
H      0.94784529     1.94406049     0.01839643
H     -0.56440715     1.89623321    -0.91537418
H     -0.61838163     1.91349465     0.85407268
H      0.15500964    -0.86562398    -2.04037760
H      1.48268076     0.19351226    -1.56452073
H      1.14404025    -2.74004732    -0.85260039
H      2.62686301    -1.82901393    -1.08594274
H      2.28419708    -2.04685579     1.52295308
H      0.57065211    -0.22478896     2.20335359
      15
Molecule       9707 -1511.13316274   CC1(CNC=N1)C#N
C      0.02951075     1.49590886     0.06892830
C     -0.03084682    -0.04042821    -0.01168129
C      0.77713815    -0.60183950    -1.23736724
N      2.00768898    -1.04304476    -0.57497883
C      1.71932898    -1.13834823     0.77039963
N      0.63052953    -0.61670097     1.18960911
C     -1.43321275    -0.48088894    -0.06692724
N     -2.53505912    -0.81955997    -0.14509777
H      1.07580241     1.81333834     0.06212368
H     -0.48835673     1.95221158    -0.77952392
H     -0.43386439     1.83874866     0.99591662
H      0.25305596    -1.43429581    -1.71995655
H      0.97297738     0.17186759    -1.98402144
H      2.57069551    -1.75831290    -1.01023565
H      2.44157012    -1.60564526     1.43371479
      15
Molecule       9708 -1528.72727323   CC1(COC=N1)C#C
C      0.03858890     1.46042441     0.06958989
C     -0.03814354    -0.07463681    -0.00014365
C      0.78608090    -0.66043823    -1.19997276
O      1.83434442    -1.43152786    -0.57344348
C      1.60863526    -1.33515848     0.75613687
N      0.63863196    -0.65083228     1.19692667
C     -1.43416012    -0.51329557    -0.04765775
C     -2.58122392    -0.86379552    -0.11819502
H      1.08522464     1.77726926     0.09923529
H     -0.44646158     1.90960138    -0.80199716
H     -0.45976697     1.81744917     0.97296078
H      0.19793696    -1.32564575    -1.83422437
H      1.24959086     0.11856573    -1.81093048
H      2.31959640    -1.87859010     1.36894706
H     -3.59439854    -1.17885771    -0.16585325
      14
Molecule       9709 -1445.74730358   CC1(COC=N1)C#N
C      0.03511129     1.47735387     0.06368213
C     -0.02518050    -0.05684656    -0.00122479
C      0.78612130    -0.65452789    -1.20292697
O      1.80206511    -1.46238983    -0.57153278
C      1.58200855    -1.35640504     0.75536903
N      0.62982366    -0.64363073     1.19514256
C     -1.43023874    -0.49718689    -0.04911843
N     -2.53273311    -0.83457681    -0.12200339
H      1.08086839     1.79451485     0.09708472
H     -0.44639876     1.92196578    -0.81192775
H     -0.46764582     1.83471711     0.96428006
H      0.18883431    -1.29364459    -1.85500168
H      1.27793518     0.12100604    -1.79497217
H      2.27691129    -1.91535198     1.37192521
      16
Molecule       9710 -1617.57633895   CC1(NCC=C1)C#N
C     -0.02631889     1.52817210    -0.01895715
C      0.00083943    -0.01051838     0.00966344
N      0.76565183    -0.55250121    -1.13030310
C      1.57991883    -1.69468588    -0.68428646
C      1.62535144    -1.50660413     0.80663069
C      0.75477159    -0.58493814     1.19898980
C     -1.39694039    -0.51908551     0.02297715
N     -2.47979423    -0.92532615    -0.00476409
H      1.00194212     1.89593632    -0.00916448
H     -0.51833131     1.88492670    -0.92785821
H     -0.56656324     1.92817723     0.84436101
H      0.17367641    -0.77098706    -1.92093310
H      1.14523779    -2.67613546    -0.93841031
H      2.57699877    -1.66025256    -1.14361650
H      2.28435093    -2.07585688     1.45003521
H      0.54977719    -0.25905826     2.21005967
      16
Molecule       9711 -1635.00415943   CC1(OCC=C1)C#C
C      0.03582830     1.49258781    -0.06576708
C     -0.04737625    -0.03872365     0.02013707
O      0.65795644    -0.59440821    -1.10476766
C      1.58279892    -1.58904560    -0.67344212
C      1.59379869    -1.48897317     0.82553305
C      0.67617021    -0.61900865     1.22338754
C     -1.45538690    -0.47582893     0.00316513
C     -2.60577289    -0.82455060     0.00407064
H      1.08354371     1.80202574    -0.03138411
H     -0.40750184     1.83465000    -1.00405911
H     -0.50546472     1.95541151     0.76425385
H      1.26683325    -2.58820099    -1.01486355
H      2.56350570    -1.38450936    -1.12597767
H      2.25463945    -2.07104291     1.45528033
H      0.41679729    -0.34236479     2.23639680
H     -3.62004453    -1.13951798    -0.00385203
      15
Molecule       9712 -1552.57828064   CC1(OCC=C1)C#N
C      0.03386868     1.50601777    -0.06634722
C     -0.03231688    -0.02374434     0.02305879
O      0.64197541    -0.59170844    -1.10000943
C      1.55169085    -1.60878671    -0.67346920
C      1.57574885    -1.50167884     0.82376277
C      0.67892549    -0.61292128     1.22822091
C     -1.45580945    -0.46045737     0.01343717
N     -2.56142624    -0.79688381     0.02052128
H      1.08023117     1.81799207    -0.03179682
H     -0.41012762     1.84398118    -1.00551459
H     -0.50882933     1.96644252     0.76385710
H      1.20805936    -2.59875759    -1.01073447
H      2.52986692    -1.42238274    -1.13638565
H      2.23219320    -2.09123031     1.45065573
H      0.43248246    -0.32514434     2.24101632
      16
Molecule       9713 -1619.29885244   NC1(CCC=C1)C#N
N     -0.17698370     1.38381474    -0.13262057
C      0.03601776    -0.06585477     0.06839697
C     -1.33269907    -0.82519272     0.09585039
C     -1.44532026    -1.56083385    -1.26253121
C     -0.04099364    -1.51371498    -1.80868852
C      0.76900259    -0.74875150    -1.08135172
C      0.76749652    -0.22558935     1.33674898
N      1.36400902    -0.36803128     2.31621591
H      0.71996462     1.86372879    -0.14393283
H     -0.57925824     1.51589332    -1.05789963
H     -1.33294980    -1.54731489     0.91420153
H     -2.13922023    -0.11413461     0.28198517
H     -1.80828021    -2.58710662    -1.14043153
H     -2.14884091    -1.07081086    -1.94869143
H      0.24797320    -2.03303677    -2.71603598
H      1.81503024    -0.54477113    -1.27897969
      16
Molecule       9714 -1638.07268073   OC1(CCC=C1)C#C
O     -0.07730149     1.40363407     0.01934740
C      0.02451702    -0.02535174     0.01916377
C     -1.41906007    -0.59808160    -0.08531089
C     -1.35550962    -1.75114931    -1.11294304
C     -0.06013840    -1.49176456    -1.84165335
C      0.68814117    -0.57462386    -1.23617690
C      0.74311116    -0.47288147     1.21959475
C      1.36516576    -0.81504148     2.19080686
H      0.76587520     1.75874670     0.32082517
H     -1.81403014    -0.89860617     0.88586326
H     -2.03731411     0.21886348    -0.46572043
H     -1.33184802    -2.73303142    -0.62189368
H     -2.22281701    -1.76353967    -1.78236606
H      0.22036774    -2.02786736    -2.74203530
H      1.67457855    -0.24176790    -1.53770353
H      1.90355772    -1.12548281     3.05210781
      15
Molecule       9715 -1555.66186217   OC1(CCC=C1)C#N
O     -0.22584693     1.27621394    -0.23668095
C      0.04003582    -0.09735326     0.05216002
C     -1.32016221    -0.84399240     0.08982039
C     -1.45158442    -1.53648539    -1.28726880
C     -0.03976085    -1.53718019    -1.81260461
C      0.78120431    -0.79004213    -1.07894824
C      0.77309987    -0.18808119     1.33397212
N      1.37051306    -0.24382087     2.32207235
H      0.61451060     1.72426146    -0.38823009
H     -1.30461108    -1.58976533     0.88725015
H     -2.11730973    -0.13124039     0.30610426
H     -1.86666601    -2.54618692    -1.20071062
H     -2.11450142    -0.98621370    -1.96696076
H      0.24867632    -2.07186468    -2.71106729
H      1.83576717    -0.61699120    -1.25878460
      18
Molecule       9716 -1801.26342075   CC1(CCC=C1)C=O
C     -0.01112313     1.58613795     0.01097529
C      0.00429159     0.05556467     0.03555757
C      0.72802073    -0.59390359    -1.19098583
C      1.56817790    -1.77789586    -0.64298489
C      1.60194105    -1.51580689     0.84218970
C      0.78001086    -0.53350487     1.20514660
C     -1.41851457    -0.49334211     0.12520685
O     -2.41082080     0.16323504     0.30640460
H      1.01032685     1.97729537     0.00242438
H     -0.53404205     1.95613397    -0.87618943
H     -0.53259678     1.98610022     0.88428597
H      0.02595270    -0.90441835    -1.97092140
H      1.38316510     0.15983821    -1.63676752
H      1.10341386    -2.74918236    -0.85857552
H      2.56986660    -1.81882355    -1.08625284
H      2.22733797    -2.08471364     1.52190099
H      0.61968708    -0.18305754     2.21907190
H     -1.47420187    -1.60247061     0.02124158
      15
Molecule       9717 -1507.13655493   CC1(COC=N1)C=O
C      0.13650556     1.56869118     0.26257841
C      0.00685587     0.05061704     0.08457865
C      0.66273372    -0.49835365    -1.20522330
O      1.60096248    -1.49628681    -0.72672600
C      1.50896729    -1.46052615     0.61645304
N      0.69839380    -0.66421310     1.18387009
C     -1.47420430    -0.32795436     0.19019987
O     -2.13394352    -0.78075392    -0.70777867
H      1.19350027     1.84749417     0.29529208
H     -0.34354668     2.10100489    -0.56502845
H     -0.32623302     1.88826709     1.20068893
H     -0.06317477    -0.98104123    -1.86237551
H      1.22513829     0.25755107    -1.75923102
H      2.17059640    -2.14879457     1.13116331
H     -1.90042569    -0.14583076     1.19948883
      16
Molecule       9718 -1613.07960609   CC1(OCC=C1)C=O
C      0.14294318     1.54312018    -0.16234353
C     -0.04224548     0.02821963    -0.07101929
O      0.63030996    -0.64048361    -1.14401684
C      1.57213374    -1.59071376    -0.64511903
C      1.44578039    -1.51108581     0.84930945
C      0.54152440    -0.59647208     1.17875232
C     -1.52931617    -0.35414043    -0.15047791
O     -2.43339620     0.31675562     0.27091809
H      1.18794188     1.80958398     0.01264212
H     -0.14974324     1.89362325    -1.15578428
H     -0.49020119     2.03987288     0.57658627
H      1.33569776    -2.59092030    -1.03777038
H      2.58502093    -1.33714338    -0.99476487
H      2.03873775    -2.11101181     1.52808354
H      0.22679623    -0.30292301     2.17144482
H     -1.68908384    -1.34697963    -0.62729960
      16
Molecule       9719 -1618.62239723   OC1(CCC=C1)C=O
O      0.00966373     1.43469395    -0.03285562
C      0.02442838     0.02974592    -0.01417400
C     -1.41113281    -0.58577474    -0.08880702
C     -1.33344165    -1.76987566    -1.08359328
C     -0.01999676    -1.54254617    -1.79141804
C      0.70643504    -0.58042572    -1.22825834
C      0.73743251    -0.43932048     1.24668607
O      1.22631773     0.33051748     2.03759658
H      0.48468817     1.71471267     0.76621809
H     -1.80272013    -0.87608202     0.89046881
H     -2.05082786     0.21174715    -0.47349066
H     -1.33495095    -2.73735738    -0.56427409
H     -2.18275565    -1.79706442    -1.77568517
H      0.27946707    -2.11886547    -2.66027448
H      1.68377318    -0.23675583    -1.54598484
H      0.78342683    -1.53780020     1.39208598
      20
Molecule       9720 -1957.20140633   CC1(CCCC1)C#C
C     -0.11853905     1.56853229    -0.00734934
C      0.03498577     0.03810173     0.00418097
C      0.87265404    -0.49765022    -1.18984509
C      1.33418869    -1.90580837    -0.75972165
C      1.33327095    -1.89415663     0.79861592
C      0.87121126    -0.47973343     1.20709225
C     -1.28946015    -0.59160812     0.00809291
C     -2.37780499    -1.10420767     0.01127602
H      0.86672512     2.04658748    -0.01032957
H     -0.66594419     1.90131790    -0.89410903
H     -0.66700671     1.91452750     0.87367928
H      0.31170486    -0.49401728    -2.12764128
H      1.73526804     0.16728288    -1.31808579
H      0.63833150    -2.66224635    -1.13206386
H      2.31672278    -2.14802315    -1.17353279
H      0.63699444    -2.64496778     1.18141467
H      2.31532243    -2.13011603     1.21716219
H      1.73367107     0.18705391     1.32642521
H      0.30912753    -0.46210013     2.14404969
H     -3.33909896    -1.55515448     0.01406895
      19
Molecule       9721 -1876.07760969   CC1(CCCC1)C#N
C     -0.14263635     1.55441247    -0.01934948
C      0.04197710     0.02827968    -0.00040338
C      0.87438514    -0.51350412    -1.19355220
C      1.34953973    -1.91446180    -0.75349612
C      1.34761456    -1.89506998     0.80496796
C      0.86952158    -0.48418592     1.20900182
C     -1.28005908    -0.61895211     0.00480445
N     -2.31833717    -1.12824568     0.00885061
H      0.83735315     2.04139263    -0.02338319
H     -0.69136310     1.87562102    -0.90905478
H     -0.69477758     1.89716800     0.86014600
H      0.31186206    -0.51974687    -2.13021033
H      1.72769778     0.16153512    -1.32602933
H      0.66291413    -2.68079486    -1.12273799
H      2.33452055    -2.14672537    -1.16583642
H      0.66139682    -2.65313554     1.19158245
H      2.33200729    -2.11535018     1.22522254
H      1.72179682     0.19446903     1.32900242
H      0.30287688    -0.46829721     2.14305305
      18
Molecule       9722 -1749.65829704   CC1(CCCN1)C#N
C     -0.00224879     1.53159820    -0.04162430
C      0.02527685    -0.00130597    -0.00245190
C      0.67103079    -0.65237877    -1.28266988
C      1.59749370    -1.76782630    -0.73724798
C      1.26189949    -1.83256358     0.77080811
N      0.80074008    -0.49107198     1.15241875
C     -1.36066532    -0.50100710     0.14385332
N     -2.44548941    -0.89047063     0.22953733
H      1.01594071     1.91158599    -0.17664762
H     -0.61386119     1.88774451    -0.87389774
H     -0.41090016     1.93423889     0.88824950
H     -0.09387436    -1.03742591    -1.95985365
H      1.23499219     0.10885321    -1.82811081
H      1.44255225    -2.72489769    -1.24156305
H      2.64746952    -1.49288417    -0.87829685
H      0.44490396    -2.54093039     0.95034372
H      2.10407714    -2.13591581     1.39675637
H      1.60329837     0.12225546     1.26745131
      18
Molecule       9723 -1769.61184314   CC1(CCCO1)C#C
C     -0.03325523     1.55768322    -0.01649694
C      0.04276241     0.03142549    -0.05307724
C      0.82680893    -0.53755841    -1.25721713
C      1.30471084    -1.89996787    -0.72825168
C      1.37559428    -1.68050312     0.80371191
O      0.82264553    -0.38963534     1.07035249
C     -1.30959576    -0.55686219     0.00874117
C     -2.40738229    -1.04480613     0.06035218
H      0.97816112     1.97241125    -0.03356839
H     -0.59238681     1.93315316    -0.87757574
H     -0.53512025     1.89015944     0.89503070
H      0.22104006    -0.61086290    -2.16217758
H      1.67407133     0.12605665    -1.45708460
H      0.57929363    -2.68055510    -0.97037486
H      2.26677614    -2.19731473    -1.15116006
H      0.81185135    -2.45223497     1.34302732
H      2.40106260    -1.67754316     1.18713854
H     -3.37840295    -1.47189977     0.11340281
      17
Molecule       9724 -1687.56309754   CC1(CCCO1)C#N
C     -0.05054149     1.52878345     0.01702882
C      0.03177949     0.00454457    -0.04977441
C      0.82890331    -0.55381270    -1.24707167
C      1.27354666    -1.92579884    -0.72185874
C      1.44594308    -1.67212336     0.78859861
O      0.73477969    -0.46148911     1.09504079
C     -1.34260179    -0.57057061    -0.05306500
N     -2.40352891    -1.02939685    -0.05671890
H      0.96215256     1.93922471     0.02694258
H     -0.59301353     1.92413347    -0.84582988
H     -0.56641133     1.84192215     0.92735446
H      0.24094345    -0.60389834    -2.16522839
H      1.68758937     0.10327489    -1.41774501
H      0.49282527    -2.67014672    -0.90121658
H      2.19161837    -2.28343156    -1.19228033
H      1.04841357    -2.49275044     1.39538422
H      2.49420320    -1.51600738     1.06733188
      18
Molecule       9725 -1767.05662458   CC1(CCOC1)C#C
C      0.21500996     1.35402317    -0.00515130
C     -0.13532071    -0.14899476    -0.01985715
C      0.57144132    -0.87107457    -1.21673536
C      1.80719497    -1.54685146    -0.56910888
O      1.88089891    -1.06234616     0.76724234
C      0.54689706    -0.85902074     1.18342505
C     -1.58091023    -0.33857165    -0.01683162
C     -2.77367229    -0.49111690     0.00342123
H      1.29986096     1.47703636     0.06308146
H     -0.13810913     1.84446039    -0.91643458
H     -0.24828215     1.85244661     0.85113047
H     -0.09078877    -1.60801109    -1.67384147
H      0.85015547    -0.14979841    -1.98826234
H      1.69229076    -2.64142430    -0.56954898
H      2.75067691    -1.30230772    -1.06347640
H      0.55717834    -0.25135467     2.09136703
H      0.04064423    -1.81372687     1.39612602
H     -3.82671631    -0.62659782     0.01800862
      17
Molecule       9726 -1685.12145819   CC1(CCOC1)C#N
C      0.24661685     1.42123556     0.00090779
C     -0.12442740    -0.07506543    -0.01058613
C      0.54182571    -0.81949698    -1.21686715
C      1.71044133    -1.60041571    -0.56428841
O      1.84538661    -1.08543096     0.75486655
C      0.53607714    -0.80636908     1.19616850
C     -1.57804870    -0.23555270    -0.00008976
N     -2.72706008    -0.36222296     0.02325819
H      1.33371150     1.51549060     0.06965089
H     -0.09295953     1.91669428    -0.91237643
H     -0.20471238     1.93142402     0.85624377
H     -0.16135172    -1.48980227    -1.71357519
H      0.89148571    -0.09562766    -1.95579886
H      1.48329889    -2.67637165    -0.53061994
H      2.66628382    -1.46498587    -1.07497948
H      0.59482986    -0.18424046     2.09175958
H     -0.01608258    -1.72891578     1.43392137
      16
Molecule       9727 -1581.25232582   CC1(COCO1)C#C
C     -0.04760667     1.56824449     0.06952271
C     -0.00505727     0.03857566    -0.00687543
C      0.83937673    -0.48165610    -1.21709313
O      2.10585921    -0.75362891    -0.64674992
C      1.79834864    -1.23976858     0.63490555
O      0.74749790    -0.43715998     1.12799396
C     -1.35269676    -0.53476490    -0.00721191
C     -2.46303118    -0.99404874    -0.02904769
H      0.97104044     1.95968625     0.00075431
H     -0.65141463     1.98033779    -0.74382890
H     -0.48233935     1.88157558     1.02132250
H      0.38765350    -1.39003891    -1.63775729
H      0.95942339     0.26677031    -2.00208247
H      1.48651848    -2.29892113     0.58692104
H      2.67303854    -1.12916306     1.28138292
H     -3.44339728    -1.40286903    -0.03839392
      15
Molecule       9728 -1497.95797393   CC1(COCO1)C#N
C     -0.06992851     1.58916188     0.05660922
C      0.01230749     0.06342100    -0.01344661
C      0.85468981    -0.46454574    -1.22579479
O      2.09866551    -0.78966982    -0.63772734
C      1.76286709    -1.26561626     0.63843418
O      0.74141069    -0.41016689     1.12122686
C     -1.33948052    -0.53281168    -0.02132466
N     -2.39913068    -0.99271198    -0.04747097
H      0.94200638     1.99727167    -0.00547145
H     -0.67326789     1.98486649    -0.76495574
H     -0.51886855     1.89796490     1.00308687
H      0.38022677    -1.34670673    -1.67569269
H      1.01293845     0.29745455    -1.99031587
H      1.40005348    -2.30703904     0.59097992
H      2.63209866    -1.18908320     1.29534386
      16
Molecule       9729 -1583.30992937   CC1(OCCO1)C#C
C      0.03846559     1.55497302    -0.04548684
C      0.05386485     0.03660327    -0.01442317
O      0.75485577    -0.45214566    -1.14427316
C      1.26938420    -1.72860232    -0.77996749
C      1.30114072    -1.69700754     0.77120845
O      0.80258302    -0.40568234     1.10382869
C     -1.31416199    -0.53542458     0.02640186
C     -2.41883020    -1.00768171     0.05963278
H      1.06865311     1.91524320    -0.07456765
H     -0.49752838     1.90225229    -0.93091857
H     -0.46023617     1.93904181     0.84651617
H      0.62113011    -2.53203206    -1.15021476
H      2.25876899    -1.83231162    -1.23229202
H      0.66809651    -2.48327550     1.20001653
H      2.30810073    -1.78438673     1.18665669
H     -3.39723435    -1.42060240     0.08906572
      15
Molecule       9730 -1500.18563254   CC1(OCCO1)C#N
C      0.01739475     1.54218446    -0.04624842
C      0.07269158     0.02697749    -0.01222391
O      0.74361037    -0.46616605    -1.14412482
C      1.28130292    -1.73929350    -0.78032016
C      1.32338861    -1.70341880     0.76930592
O      0.80622407    -0.41351170     1.10235415
C     -1.30970266    -0.56488022     0.04020336
N     -2.36380825    -1.03633111     0.08051983
H      1.04033630     1.92116915    -0.08263719
H     -0.53023631     1.87548210    -0.92982833
H     -0.48250379     1.91738722     0.84874995
H      0.63959016    -2.54791061    -1.14799187
H      2.26765109    -1.82604740    -1.24080848
H      0.70253122    -2.49256774     1.20821721
H      2.33322962    -1.77126723     1.17923864
      18
Molecule       9731 -1753.82307739   NC1(CCCC1)C#N
N      0.11250374     1.57548098    -0.36812868
C     -0.04905289     0.18072756     0.04713289
C      0.47801165    -0.05438389     1.48228067
C     -0.24011985    -1.32928411     1.97116057
C     -1.55173986    -1.42587131     1.13425655
C     -1.54015987    -0.20493405     0.19098043
C      0.62061106    -0.75301047    -0.89059013
N      1.15518861    -1.44904182    -1.64469822
H      1.10061832     1.80726743    -0.42973887
H     -0.26509909     1.70538566    -1.30323996
H      1.56781182    -0.12696260     1.52609679
H      0.17555124     0.82288155     2.06295643
H      0.38425370    -2.21024831     1.80017645
H     -0.43428396    -1.28381633     3.04541572
H     -1.56658024    -2.35515483     0.55863826
H     -2.44620522    -1.42905499     1.76172787
H     -2.03297702     0.65879993     0.64849763
H     -2.02225767    -0.39609367    -0.77124265
      16
Molecule       9732 -1559.56999114   NC1(CCOC1)C#N
N     -0.01866377     1.50236829     0.09748005
C     -0.00603223     0.03731357     0.00615024
C     -1.46021751    -0.51820670    -0.10057089
C     -1.55472029    -0.95224550    -1.56767811
O     -0.26291451    -1.45624558    -1.86895496
C      0.65990059    -0.55504122    -1.30051452
C      0.67516694    -0.47552427     1.20266020
N      1.23263819    -0.89224750     2.12516389
H      0.93222631     1.86173224     0.10674246
H     -0.46653473     1.88367768    -0.73192754
H     -1.58407290    -1.38430038     0.55155974
H     -2.18042933     0.24651350     0.19468528
H     -2.28039189    -1.74797435    -1.74741708
H     -1.80469594    -0.09925099    -2.22149536
H      0.86102246     0.29190988    -1.97717660
H      1.59454363    -1.08831992    -1.11397469
      18
Molecule       9733 -1771.79745862   OC1(CCCC1)C#C
O     -0.21779237     1.28374613     0.19164573
C      0.00792001    -0.11720134    -0.02146000
C      0.69244742    -0.73868054     1.21975388
C     -0.43711230    -0.75701731     2.25738308
C     -1.67663757    -1.20011018     1.44649470
C     -1.39796577    -0.77362038    -0.02205323
C      0.76199241    -0.32620627    -1.25915861
C      1.40978338    -0.47595877    -2.26131487
H      0.63885986     1.72373570     0.15493457
H      1.02078192    -1.75627812     0.97850029
H      1.57500122    -0.16716416     1.52330914
H     -0.22560033    -1.41426409     3.10476263
H     -0.58347956     0.25452522     2.64613821
H     -1.79782296    -2.28650300     1.50323299
H     -2.59750590    -0.75897597     1.83541953
H     -2.11772069    -0.04754741    -0.40460624
H     -1.40414996    -1.63369693    -0.69470764
H      1.96979899    -0.61118898    -3.15351461
      17
Molecule       9734 -1689.39542519   OC1(CCCC1)C#N
O     -0.25976220     1.37850444     0.25364120
C     -0.00365437    -0.00115567     0.00525628
C      0.71034063    -0.66160489     1.20679717
C     -0.42374405    -0.79768162     2.23127536
C     -1.62398113    -1.27245395     1.38415139
C     -1.38742534    -0.70165879    -0.04188458
C      0.75861237    -0.14676311    -1.24996741
N      1.37994262    -0.24492358    -2.21977888
H      0.58612161     1.83308327     0.34230974
H      1.08850312    -1.64610210     0.90858120
H      1.56339922    -0.06742532     1.54847067
H     -0.17729676    -1.48420045     3.04469034
H     -0.63319995     0.18180390     2.67055245
H     -1.64918029    -2.36590948     1.34705908
H     -2.57852359    -0.94646853     1.80320385
H     -2.13072098     0.04061503    -0.33824716
H     -1.38841943    -1.49107686    -0.79608559
      16
Molecule       9735 -1580.52315982   OC1(CCOC1)C#C
O     -0.19196821     1.32022078    -0.12975876
C     -0.00523651    -0.08930068     0.00956294
C     -1.41053212    -0.70794160    -0.10844730
C     -1.62600065    -0.67142761    -1.62273186
O     -0.34314833    -0.91218218    -2.20485655
C      0.67791107    -0.68632955    -1.24731811
C      0.70822181    -0.40656588     1.24565334
C      1.32525429    -0.64114791     2.25044327
H      0.67240719     1.74038032    -0.06328216
H     -1.39223777    -1.73509581     0.26407317
H     -2.14271131    -0.13061953     0.45764364
H     -2.31661790    -1.44329100    -1.97661136
H     -2.00352705     0.30959035    -1.93909268
H      1.42119113     0.01446715    -1.64793463
H      1.18529682    -1.62945117    -1.00355966
H      1.85949337    -0.85145198     3.14415959
      15
Molecule       9736 -1497.03804505   OC1(CCOC1)C#N
O     -0.21384695     1.38654636    -0.18313273
C     -0.00657329    -0.00684170    -0.01126183
C     -1.39526216    -0.66539009    -0.07968647
C     -1.60520878    -0.73272502    -1.59369724
O     -0.32111849    -1.03238471    -2.14179016
C      0.69782876    -0.65085436    -1.23542055
C      0.71796800    -0.26895851     1.24466241
N      1.31095592    -0.45218513     2.21952979
H      0.64401126     1.82018497    -0.25633295
H     -1.35508438    -1.66637183     0.35690603
H     -2.13819771    -0.06740329     0.44949216
H     -2.29866684    -1.52166711    -1.89716327
H     -1.97087067     0.22815762    -1.97875402
H      1.37639069     0.07589218    -1.70149960
H      1.28359142    -1.53053508    -0.93956616
      20
Molecule       9737 -1931.86069144   CC1(CCCC1)C=O
C     -0.38411030     1.67139861     0.10014206
C      0.08908539     0.22041492     0.02440937
C      1.06240764    -0.05457226    -1.15770837
C      1.87115113    -1.31441934    -0.77593601
C      1.79884506    -1.41862737     0.77511397
C      0.94872120    -0.21706288     1.24509020
C     -1.10111224    -0.71624415    -0.09518622
O     -2.25567923    -0.37127757    -0.12679700
H      0.47284435     2.34696334     0.18635042
H     -0.95504550     1.94762730    -0.79059086
H     -1.03793471     1.82910667     0.96230402
H      0.54400695    -0.15374559    -2.11687032
H      1.72575163     0.81319328    -1.24617302
H      1.44149144    -2.20727591    -1.23956359
H      2.90085200    -1.24678825    -1.13675271
H      1.33515300    -2.36338250     1.07370899
H      2.79025717    -1.40456717     1.23549710
H      1.59456944     0.62703977     1.51194182
H      0.34296048    -0.44171394     2.12891853
H     -0.84028292    -1.79873637    -0.15562818
      18
Molecule       9738 -1747.06856546   CC1(CCCO1)C=O
C     -0.16935255     1.66517597     0.37311666
C      0.08295754     0.18626238     0.07508116
C      0.86968131    -0.08855068    -1.21333351
C      1.66040479    -1.35501680    -0.85435222
C      1.95378398    -1.12996270     0.63204132
O      0.84566132    -0.38943291     1.15114008
C     -1.26241196    -0.55070398     0.08673336
O     -1.88450066    -0.88237730    -0.88858600
H      0.78653812     2.18637470     0.47752324
H     -0.74221406     2.12910913    -0.43574488
H     -0.72601982     1.78575632     1.30769158
H      0.19406759    -0.22216779    -2.05976262
H      1.54345047     0.74723707    -1.42785289
H      1.03537444    -2.24328840    -0.99203570
H      2.56757155    -1.48459119    -1.44882069
H      2.04967241    -2.05783300     1.20488247
H      2.87768182    -0.54854156     0.76844023
H     -1.62168956    -0.76590620     1.11804864
      18
Molecule       9739 -1743.37818228   CC1(CCOC1)C=O
C      0.02463697     1.61624189    -0.02440398
C      0.01930994     0.08732765     0.00043687
C      0.75045770    -0.56044409    -1.21668800
C      2.03439145    -1.13446371    -0.60013679
O      1.65438167    -1.53017346     0.70694578
C      0.83141844    -0.49683874     1.20872767
C     -1.39700184    -0.45270038     0.07488050
O     -2.39915696     0.21351097     0.09139876
H      1.04503432     1.99581300    -0.13700221
H     -0.58273449     1.99445652    -0.85028301
H     -0.39375726     2.02559436     0.89979469
H      0.15349189    -1.37354307    -1.64351978
H      0.93646925     0.16872444    -2.00844980
H      2.42523714    -2.01233493    -1.11990158
H      2.82666311    -0.36862880    -0.56317008
H      1.43322905     0.31074987     1.65395308
H      0.20158379    -0.92445122     1.99575536
H     -1.44490314    -1.56664467     0.12319302
      16
Molecule       9740 -1558.26602647   CC1(COCO1)C=O
C     -0.02668085     1.64554311     0.25202036
C      0.05328737     0.12884821     0.08129041
C      0.76584712    -0.33908807    -1.19997169
O      1.41593677    -1.53104675    -0.78404999
C      1.83448774    -1.26378118     0.52623597
O      0.83331699    -0.45840811     1.13221974
C     -1.35577372    -0.46544964     0.18434416
O     -2.10880049    -0.58825776    -0.74502459
H      0.97939717     2.07387415     0.25223415
H     -0.60591001     2.08904404    -0.56355246
H     -0.50871062     1.90467104     1.19921687
H      0.06541650    -0.57431121    -2.00193321
H      1.49254927     0.41311917    -1.54253464
H      1.93161201    -2.20878458     1.06918962
H      2.79532851    -0.71922707     0.53421716
H     -1.62766705    -0.76828848     1.21940717
      16
Molecule       9741 -1559.74004621   CC1(OCCO1)C=O
C     -0.16931525     1.48467364    -0.19871742
C      0.06087624    -0.00773170    -0.06976771
O      0.82454895    -0.54222503    -1.14366087
C      2.11864769    -0.86637381    -0.64468036
C      1.83973872    -1.18452386     0.82069641
O      0.76927741    -0.29677277     1.13268090
C     -1.24088779    -0.82684214    -0.03097747
O     -2.34586263    -0.36676821    -0.12017681
H      0.79188119     2.00070623    -0.25464329
H     -0.74982408     1.69510903    -1.09902873
H     -0.72536091     1.85415904     0.66561432
H      2.50905186    -1.71070479    -1.21733503
H      2.80265839    -0.01276450    -0.74719328
H      1.53846123    -2.23194843     0.95620294
H      2.67522371    -0.96414132     1.49005409
H     -1.05489512    -1.91543828     0.10394374
      18
Molecule       9742 -1751.59792881   OC1(CCCC1)C=O
O     -0.18234644     1.41431137     0.30235190
C     -0.01962996     0.03648722     0.05109418
C      0.69931109    -0.64765256     1.24229846
C     -0.43755604    -0.84899173     2.25343458
C     -1.59842974    -1.36390566     1.38244977
C     -1.40669543    -0.68077328     0.00030200
C      0.75243889    -0.14890391    -1.23459044
O      1.16748168     0.78193106    -1.88262228
H      0.30050857     1.86637582    -0.40787091
H      1.10370629    -1.62082088     0.93223197
H      1.52417823    -0.02973632     1.60366164
H     -0.17375216    -1.53272115     3.06474460
H     -0.69325446     0.11827088     2.69786592
H     -1.53183046    -2.45211891     1.27693122
H     -2.57771073    -1.14583856     1.81573055
H     -2.15855205     0.08334530    -0.20427156
H     -1.45258195    -1.41343133    -0.81254869
H      0.92413194    -1.19967206    -1.54922238
      16
Molecule       9743 -1560.75849408   OC1(CCOC1)C=O
O      0.03570877     1.47546621    -0.09756195
C     -0.00475878     0.07350348    -0.05019032
C     -1.45416074    -0.49216791    -0.10806926
C     -1.57943321    -0.96393199    -1.56250871
O     -0.28825721    -1.46609049    -1.87648185
C      0.63954025    -0.54831317    -1.33996804
C      0.71409938    -0.40870038     1.19057097
O      1.21088174     0.35276471     1.98492484
H      0.48775377     1.75212396     0.71603614
H     -1.57322108    -1.34631964     0.56686816
H     -2.16266673     0.28625884     0.17793959
H     -2.30033255    -1.77063066    -1.71215649
H     -1.84517423    -0.12265064    -2.22140569
H      0.83087853     0.29682554    -2.01599528
H      1.57881194    -1.08223327    -1.16375723
H      0.76173368    -1.50893759     1.32318054
      20
Molecule       9744 -1919.82882489   CC1(CO)CC=CC1
C     -0.35033178     1.64401731     0.01479395
C      0.06857051     0.17021133    -0.00219285
C     -1.17801795    -0.73758082    -0.09021134
O     -1.91952174    -0.59589518    -1.29200735
C      1.02768469    -0.16813009    -1.18463188
C      2.03458712    -1.11247158    -0.57811027
C      1.94745943    -1.15445303     0.74987180
C      0.86365074    -0.24472594     1.27492644
H      0.52273713     2.29938791     0.09534623
H     -0.87659392     1.92253332    -0.90591858
H     -1.01098480     1.86359126     0.86226537
H     -0.86133291    -1.78557311    -0.06122985
H     -1.81719742    -0.56020860     0.78975255
H     -2.34101100     0.26862924    -1.28217318
H      0.47397413    -0.59667210    -2.02685451
H      1.52438460     0.73336985    -1.57117081
H      2.75338865    -1.66274100    -1.17583643
H      2.58334211    -1.74132110     1.40392435
H      1.29442224     0.62934783     1.78366698
H      0.21868921    -0.73489222     2.01708556
      17
Molecule       9745 -1630.32733136   CC1(CO)CN=CO1
C     -0.17246482     1.65929707    -0.10704433
C     -0.00751608     0.14686502    -0.08232459
C     -1.34939554    -0.59292235    -0.06035503
O     -2.14068240    -0.24669814     1.05630964
C      0.96159575    -0.41687944    -1.15854488
N      2.03655389    -1.09487861    -0.41489068
C      1.77067401    -0.91746315     0.80999277
O      0.66941953    -0.21850342     1.17484393
H      0.79625734     2.15293100     0.00821386
H     -0.60588896     1.96995618    -1.06351089
H     -0.84018421     1.98584440     0.69296130
H     -1.92571567    -0.32774587    -0.95364149
H     -1.15380426    -1.67648565    -0.09808024
H     -1.60480816    -0.43218342     1.83640628
H      0.46529495    -1.13017275    -1.82704260
H      1.38724567     0.37416222    -1.78546182
H      2.36735698    -1.27996784     1.64030715
      22
Molecule       9746 -2106.55493505   CCC1(C)CC=CC1
C     -0.20754517     1.69932076    -0.05867632
C     -0.18654258     0.16645731    -0.04502703
C      0.74080831    -0.50068851    -1.07932549
C      0.33463472    -0.12941182    -2.51693000
C      2.24839087    -0.14468066    -0.86286015
C      2.97230603    -1.44578878    -1.10424716
C      2.13674281    -2.48143545    -1.14605576
C      0.70459483    -2.05808139    -0.94051741
H      0.79275834     2.11740677     0.09743476
H     -0.58871507     2.09462943    -1.00500438
H     -0.85178212     2.08265787     0.73891355
H      0.11398024    -0.17542503     0.95415623
H     -1.20821430    -0.20770773    -0.19693167
H      0.44588182     0.94233075    -2.70802678
H      0.96167607    -0.66114662    -3.24033056
H     -0.70894385    -0.40076700    -2.71352920
H      2.58161942     0.65820040    -1.53177118
H      2.43594510     0.21507221     0.15949671
H      4.05148213    -1.50557797    -1.19756944
H      2.42775521    -3.51795505    -1.27935197
H      0.34884996    -2.36521292     0.05385014
H      0.01532915    -2.51360654    -1.66268515
      19
Molecule       9747 -1817.07477684   CCC1(C)CN=CO1
C      0.08529492     1.59946939    -0.07605191
C      0.02962504     0.06938008    -0.07023092
C     -1.37560144    -0.53847159     0.03026442
C     -2.31325675    -0.11632927    -1.09650047
C     -1.32974407    -2.08482564     0.23382664
N     -1.87634835    -2.33163344     1.57721189
C     -2.17939049    -1.18945268     2.03437403
O     -1.97229292    -0.07927904     1.29390255
H      1.12350096     1.94357114    -0.05022687
H     -0.37743148     2.02397618    -0.97195322
H     -0.42906416     2.00810400     0.79805110
H      0.50189366    -0.33041874    -0.97701437
H      0.61442824    -0.31296359     0.77510137
H     -1.90586136    -0.42821472    -2.06403768
H     -3.29214870    -0.58757608    -0.97000719
H     -2.45642352     0.96656508    -1.11499217
H     -1.92832853    -2.61735838    -0.51383413
H     -0.30809613    -2.47627238     0.17056791
H     -2.61339347    -1.00207379     3.01107898
      20
Molecule       9748 -1922.91303393   CCC1(O)CC=CC1
C     -0.06600083     1.54665771    -0.06746102
C      0.00343836     0.01876067     0.02114669
C      0.72534819    -0.51298114     1.26983656
O      2.07758778    -0.04118459     1.30526922
C      0.00472977    -0.17144556     2.61246000
C      0.15312557    -1.42572638     3.43569590
C      0.60597154    -2.44663692     2.71173019
C      0.84790852    -2.06039712     1.27606306
H      0.93543358     1.98821488    -0.11391942
H     -0.59693928     1.86153618    -0.97055137
H     -0.59015111     1.98134082     0.79079553
H     -1.01121830    -0.39791750     0.00095077
H      0.52313991    -0.37217091    -0.86191437
H      2.05711961     0.90587774     1.47610636
H      0.45773233     0.70763720     3.08872114
H     -1.05478016     0.07510011     2.45572044
H     -0.10805848    -1.46742385     4.48746838
H      0.77082957    -3.45279784     3.08126951
H      0.11130292    -2.52612974     0.60763025
H      1.83898952    -2.34668869     0.90853399
      20
Molecule       9749 -1915.66969212   COC1(C)CC=CC1
C     -0.03195901     1.53278102     0.25495463
O      0.03973032     0.12700714     0.18654939
C     -1.18119120    -0.56321091    -0.07267680
C     -2.23569331    -0.28701813     1.00685198
C     -1.76034257    -0.27107639    -1.49625403
C     -2.12680958    -1.63694512    -2.01896852
C     -1.62325065    -2.61310841    -1.26557738
C     -0.83093669    -2.07732892    -0.10265899
H      0.99647564     1.89504421     0.33395441
H     -0.48644494     1.97433168    -0.64423726
H     -0.59048208     1.88776105     1.13254403
H     -2.58521739     0.74966075     0.98696351
H     -3.10497830    -0.93117725     0.84191117
H     -1.82947755    -0.50012914     2.00059367
H     -2.61108597     0.42040526    -1.47245186
H     -0.99021444     0.19471869    -2.12603044
H     -2.70712898    -1.77788853    -2.92446441
H     -1.73061643    -3.67449968    -1.46066529
H      0.24853018    -2.19266930    -0.26144856
H     -1.06509679    -2.57084997     0.84787563
      17
Molecule       9750 -1629.33210134   COC1(C)CN=CO1
C      0.04889695     1.40894636    -0.09838217
O     -0.00851213    -0.00543715     0.01679897
C     -1.27896944    -0.58760948     0.03749422
C     -2.12735242    -0.27465848    -1.18765355
C     -1.07595478    -2.09153848     0.35379184
N     -1.52466347    -2.27307152     1.74079925
C     -1.99641128    -1.15191987     2.09112071
O     -2.00534848    -0.11571165     1.21475388
H      1.08964342     1.68683303     0.08007194
H     -0.23855423     1.75435267    -1.09969363
H     -0.58624522     1.89700771     0.64878639
H     -1.59221330    -0.57319552    -2.09369708
H     -3.06951412    -0.82511629    -1.13709701
H     -2.36326957     0.79001464    -1.25172571
H     -1.65598548    -2.73863623    -0.31231518
H     -0.01919404    -2.35014567     0.25089342
H     -2.42673651    -0.92478929     3.06054648
      18
Molecule       9751 -1736.75356481   OCC1(O)CC=CC1
O     -0.01626159     1.30801809    -0.21809026
C     -0.07910881    -0.11586348    -0.16280517
C     -1.53873560    -0.48402598     0.11382530
O     -1.93716067     0.13814555     1.32632650
C     -2.44349974    -0.09410240    -1.09930487
C     -2.70240143    -1.40687541    -1.79202610
C     -2.29992043    -2.44694953    -1.06315856
C     -1.69425948    -2.01996216     0.24948409
H      0.90588881     1.57758308    -0.20605056
H      0.25526058    -0.57118444    -1.10665460
H      0.54501924    -0.50204823     0.65548158
H     -1.59776430     1.04134080     1.28062581
H     -3.37336124     0.35027198    -0.72214713
H     -1.97120815     0.65757856    -1.74055214
H     -3.18970640    -1.47261235    -2.75898089
H     -2.40938326    -3.48922624    -1.34198899
H     -0.73963103    -2.51607889     0.46684961
H     -2.35612601    -2.23746107     1.09723867
      20
Molecule       9752 -1919.61672668   CC1(CO)CCC=C1
C     -0.03984033     1.57284298    -0.01048777
C     -0.02544056     0.03763764    -0.00479677
C     -1.47969994    -0.49084908    -0.03717082
O     -2.23712638    -0.13931804     1.11052401
C      0.78364820    -0.56983690    -1.19074503
C      1.57180445    -1.77521722    -0.61429349
C      1.55256055    -1.51207172     0.87243174
C      0.70694615    -0.53646979     1.19746614
H      0.97000222     1.97755963     0.10945627
H     -0.44786926     1.95302431    -0.95420735
H     -0.66716889     1.95357550     0.80063024
H     -2.00950248    -0.04793800    -0.88866038
H     -1.46916639    -1.58204664    -0.18382467
H     -1.87170145    -0.62611508     1.85616753
H      0.13819598    -0.84959814    -2.02978249
H      1.48508496     0.18200864    -1.56595337
H      1.09140967    -2.73571144    -0.84698568
H      2.58810345    -1.84147600    -1.01925024
H      2.15278380    -2.08093137     1.57491646
H      0.52636155    -0.17743274     2.20616899
      17
Molecule       9753 -1628.68702161   CC1(CO)COC=N1
C      0.01627059     1.49628188     0.03962632
C     -0.06516603    -0.03043122    -0.03938160
C     -1.53055541    -0.50307823    -0.11192658
O     -2.25308874    -0.14126291     1.04242814
C      0.79955353    -0.62812473    -1.18400113
O      1.77032051    -1.46854420    -0.50997628
C      1.47567736    -1.37015733     0.80421438
N      0.52062864    -0.63208090     1.18825379
H      1.04671544     1.82213840     0.20783397
H     -0.34226440     1.94646658    -0.89276726
H     -0.60680090     1.86094723     0.85837325
H     -2.03578396    -0.03829602    -0.96692856
H     -1.53957913    -1.59476507    -0.26980249
H     -1.70611485    -0.41900684     1.78917444
H      0.23109009    -1.25806317    -1.87581216
H      1.34391299     0.12918954    -1.75396527
H      2.11691261    -1.96045641     1.45007140
      18
Molecule       9754 -1734.87166391   CC1(CO)OCC=C1
C      0.03855434     1.50660111    -0.04342797
C     -0.09719985    -0.01378093     0.07630678
C     -1.58064311    -0.44168510     0.09882437
O     -2.22378567    -0.10929459    -1.11392951
O      0.48348149    -0.62554241    -1.10316194
C      1.47576411    -1.58326577    -0.73966745
C      1.56829840    -1.49736903     0.75779686
C      0.69046572    -0.61197937     1.21304591
H      1.08560439     1.78526002    -0.18433835
H     -0.54728780     1.86300270    -0.89377159
H     -0.33646649     1.99787546     0.86066225
H     -1.63005546    -1.52346522     0.29877587
H     -2.11783507     0.07547856     0.90158521
H     -1.65031210    -0.45905116    -1.80808846
H      1.18258398    -2.58820455    -1.08309778
H      2.42584883    -1.33768231    -1.23818553
H      2.26180678    -2.08850143     1.34265786
H      0.52361458    -0.33427367     2.24623663
      22
Molecule       9755 -2106.33969930   CCC1(C)CCC=C1
C      0.12397109     1.43666891     0.27081514
C     -0.12920558    -0.06344127     0.08634705
C     -1.60567973    -0.48273307    -0.15467810
C     -2.11543521     0.06871197    -1.49645565
C     -1.72996696    -2.03850143    -0.09208282
C     -2.21156037    -2.38364314     1.33980477
C     -2.80205777    -1.07772565     1.81572122
C     -2.48582472    -0.06430026     1.01290884
H      1.18816872     1.62772514     0.44186617
H     -0.17325116     2.01539101    -0.60942092
H     -0.42252770     1.83342184     1.13236479
H      0.47084401    -0.42960270    -0.75788000
H      0.23519424    -0.59443885     0.97476584
H     -1.50593439    -0.30318438    -2.32837381
H     -3.15087863    -0.23910346    -1.67326187
H     -2.08762004     1.16256308    -1.52776458
H     -2.48386345    -2.36847316    -0.81448951
H     -0.79237023    -2.53622542    -0.35699078
H     -2.93519207    -3.20681907     1.34882187
H     -1.38568135    -2.69988343     1.99240282
H     -3.38829727    -0.99634215     2.72512353
H     -2.78503189     0.96741673     1.16667167
      19
Molecule       9756 -1814.34762069   CCC1(C)COC=N1
C      0.06114680     1.54119279    -0.00745188
C     -0.06694069     0.01931552     0.09597170
C     -1.50447492    -0.52779626    -0.02498344
C     -2.16089917    -0.14739981    -1.35843323
C     -1.53344479    -2.07131891     0.20968373
O     -2.39912910    -2.25501184     1.35487307
C     -2.74885312    -1.00382692     1.73688294
N     -2.33446209     0.00011537     1.08827064
H      1.08976097     1.85253265     0.19890017
H     -0.19613653     1.90659578    -1.00611413
H     -0.59781597     2.03155670     0.71352023
H      0.54946231    -0.46308329    -0.67482251
H      0.33215683    -0.31054625     1.06305240
H     -1.55759970    -0.49771746    -2.20357546
H     -3.15521387    -0.59749664    -1.43637092
H     -2.27824947     0.93516156    -1.43978052
H     -1.95637946    -2.63074767    -0.62927800
H     -0.55121840    -2.48582937     0.45703906
H     -3.38998115    -0.97034955     2.61149726
      20
Molecule       9757 -1920.78263928   CCC1(C)OCC=C1
C      0.00936499     1.51092166    -0.22263371
C     -0.08778773    -0.00304668    -0.01289750
C     -1.52619082    -0.53117775     0.19081742
C     -2.19671134     0.06485218     1.43707849
O     -2.32111559    -0.18148751    -0.96377750
C     -2.76757833    -1.34577351    -1.64896706
C     -2.25222153    -2.50054995    -0.83720140
C     -1.55831982    -2.04280460     0.19641743
H      1.03398492     1.79844845    -0.47794054
H     -0.64744327     1.82374652    -1.03873832
H     -0.27344242     2.06984902     0.67461571
H      0.32891360    -0.51879464    -0.88559702
H      0.52089384    -0.30647873     0.84900009
H     -2.30383931     1.14791961     1.33830333
H     -3.19285605    -0.36558316     1.56865626
H     -1.60690223    -0.14287511     2.33636440
H     -3.86680614    -1.33882998    -1.72138843
H     -2.37984955    -1.35419164    -2.68070238
H     -2.43941216    -3.53626612    -1.09198354
H     -1.06168053    -2.62999860     0.95903173
      20
Molecule       9758 -1922.78188445   CCC1(O)CCC=C1
C      0.13098218     1.56459031    -0.16371031
C      0.01941761     0.05406531     0.06275352
C     -1.42302060    -0.48191363     0.09549935
O     -2.10174558    -0.12527299    -1.12716828
C     -1.48261282    -2.02515106     0.19909291
C     -2.68824446    -2.35296649     1.11209524
C     -2.93168684    -1.04873141     1.83037342
C     -2.23807527    -0.04385793     1.29973153
H      1.17886127     1.87713046    -0.19706433
H     -0.32719352     1.85074980    -1.11555260
H     -0.35354511     2.13684179     0.63527054
H      0.55210849    -0.46973584    -0.74068840
H      0.51369613    -0.21987033     1.00296652
H     -2.40949365     0.78255105    -1.04216758
H     -1.55935344    -2.46375353    -0.79797333
H     -0.56018764    -2.39339767     0.65841143
H     -3.57646390    -2.64591886     0.53693195
H     -2.48017486    -3.18127824     1.79880170
H     -3.62117508    -0.96002108     2.66381374
H     -2.27415902     0.98826500     1.63344790
      20
Molecule       9759 -1915.64710178   COC1(C)CCC=C1
C      0.07943300     1.19936233     0.35908881
O     -0.14161607    -0.15540170     0.04286900
C     -1.50900549    -0.56160961    -0.17744518
C     -2.00472212    -0.02748354    -1.52487137
C     -1.48690404    -2.10861240    -0.10420428
C     -1.89475573    -2.47658210     1.34192828
C     -2.59190274    -1.22656194     1.81998000
C     -2.40332230    -0.19671516     0.99769411
H      1.16061374     1.32168065     0.46722007
H     -0.26444602     1.88614317    -0.42856010
H     -0.39831601     1.49166923     1.30509718
H     -1.34937439    -0.37112243    -2.33126862
H     -3.02102086    -0.37940604    -1.72575937
H     -2.02524106     1.06654489    -1.54574170
H     -2.21915005    -2.51562843    -0.80790388
H     -0.50115467    -2.48125105    -0.38925076
H     -2.54109762    -3.36050248     1.38246177
H     -1.02546074    -2.70059881     1.97400717
H     -3.16191730    -1.19164783     2.74295405
H     -2.80262562     0.80140860     1.14030430
      18
Molecule       9760 -1733.46290516   COC1(C)OCC=C1
C     -0.04924019     1.31628337    -0.21832602
O     -0.14921946    -0.09164961    -0.09385830
C     -1.44352545    -0.60214957     0.17926038
C     -2.01420092    -0.06626582     1.49264337
O     -2.35835245    -0.27734820    -0.86610971
C     -2.55413698    -1.40168341    -1.71853815
C     -1.93049872    -2.55459848    -0.98427857
C     -1.31686823    -2.10763542     0.10246186
H      0.94313259     1.52096549    -0.62753765
H     -0.80780745     1.71152508    -0.90363702
H     -0.13763632     1.82988907     0.74903486
H     -2.24969197     0.99757596     1.40951265
H     -2.93702042    -0.59703895     1.73737643
H     -1.29435193    -0.20712282     2.30389300
H     -3.63202362    -1.52965591    -1.88727067
H     -2.08373638    -1.24007739    -2.70114613
H     -1.97920227    -3.57756284    -1.33549000
H     -0.74951085    -2.67524231     0.82732529
      18
Molecule       9761 -1736.53958408   OCC1(O)CCC=C1
O     -0.05125507     1.43038344    -0.15733944
C      0.01068866     0.02003717     0.04780046
C     -1.43336175    -0.48555191     0.05385470
O     -2.04896553    -0.07894118    -1.17220491
C     -1.52516169    -2.02551335     0.17022813
C     -2.66111019    -2.32552862     1.18036140
C     -2.90109204    -0.99023525     1.84024197
C     -2.23213269    -0.00247763     1.25164615
H      0.82572239     1.75057992    -0.38415176
H      0.55934489    -0.47271981    -0.76816470
H      0.50296933    -0.22236155     1.00085004
H     -1.78959532     0.84328042    -1.29717173
H     -1.70013852    -2.45574229    -0.81754960
H     -0.57702864    -2.42655689     0.54385790
H     -3.57259607    -2.68340751     0.68399866
H     -2.38033101    -3.10405489     1.89926466
H     -3.57408288    -0.87334851     2.68361642
H     -2.26315137     1.04556381     1.52597052
      22
Molecule       9762 -2050.68274695   CC1(CO)CCCC1
C     -0.40957693     1.66175412     0.12432554
C      0.06156529     0.20688014     0.01970036
C     -1.15960156    -0.71807745    -0.10625752
O     -1.85173143    -0.41043957    -1.30986518
C      1.03975399    -0.02157967    -1.15621643
C      1.80912113    -1.31283820    -0.80896770
C      1.80663033    -1.39987663     0.74558558
C      0.90971770    -0.23517733     1.23634855
H      0.44479882     2.34437104     0.18279194
H     -1.01458895     1.93936236    -0.74259623
H     -1.02158415     1.81393840     1.02130689
H     -0.84139466    -1.77192369    -0.09969806
H     -1.81051792    -0.56798927     0.77060949
H     -2.60934445    -0.99755839    -1.38078600
H      0.51971233    -0.07591078    -2.11524838
H      1.73229153     0.82727804    -1.20585031
H      1.30834713    -2.18495448    -1.24124257
H      2.82182648    -1.30612704    -1.22151872
H      1.41796390    -2.36653897     1.07971768
H      2.81584895    -1.31766922     1.15875862
H      1.52898077     0.61068780     1.55557546
H      0.29184374    -0.51135707     2.09830336
      20
Molecule       9763 -1868.83803294   CC1(CO)CCCO1
C     -0.21917261     1.65109243     0.07030415
C     -0.01948109     0.14535559    -0.08453238
C     -1.36992001    -0.58502942    -0.20615319
O     -2.10411240    -0.51129126     0.99668973
C      0.94400945    -0.24308394    -1.22465479
C      1.75552989    -1.40629251    -0.63297683
C      1.82802426    -1.00725656     0.84187350
O      0.58966874    -0.36455418     1.13138263
H      0.72951640     2.14079371     0.30804302
H     -0.60960790     2.08363145    -0.85725001
H     -0.93352635     1.85435894     0.87159471
H     -1.98100929    -0.12203556    -0.98913618
H     -1.18722413    -1.63244720    -0.49955422
H     -1.47018764    -0.74180931     1.68889825
H      0.40756246    -0.51454642    -2.13846344
H      1.60185502     0.59859966    -1.46560374
H      1.21770995    -2.35317783    -0.74457350
H      2.74064598    -1.52253550    -1.09143700
H      1.94445192    -1.85567488     1.52348040
H      2.66400920    -0.31267118     1.01915762
      20
Molecule       9764 -1862.25922367   CC1(CO)CCOC1
C     -0.23502392     1.65135083     0.03877230
C      0.02907284     0.14314378     0.00742464
C     -1.29120143    -0.63907630    -0.01297399
O     -2.05275001    -0.28230439     1.13231339
C      0.90088342    -0.30931501    -1.20197187
C      2.00323406    -1.19035624    -0.56772234
O      1.55297684    -1.50298130     0.74250578
C      0.88229941    -0.34130601     1.20277688
H      0.70540514     2.21190535     0.06204893
H     -0.79303004     1.96992006    -0.84869715
H     -0.82446373     1.92591405     0.91726032
H     -1.83923062    -0.40377868    -0.94012640
H     -1.06334039    -1.71559223    -0.01809696
H     -2.83116306    -0.84500032     1.16602023
H      0.30484289    -0.87229823    -1.92736732
H      1.32701222     0.54739204    -1.73044983
H      2.17991174    -2.13040657    -1.09689235
H      2.95669826    -0.63969240    -0.52138049
H      1.60712143     0.43663898     1.49750907
H      0.28002217    -0.61020564     2.07255006
      18
Molecule       9765 -1680.90961464   CC1(CO)COCO1
C     -0.10367579     1.63213276    -0.00220190
C     -0.02779279     0.11221888    -0.06992599
C     -1.42138304    -0.53691205    -0.11448259
O     -2.12261011    -0.33147613     1.09301570
C      0.88356659    -0.42981773    -1.18815316
O      1.49781905    -1.56693892    -0.59960576
C      1.71420688    -1.19047049     0.73407708
O      0.61199498    -0.39414296     1.12949787
H      0.88360993     2.06058809     0.19035736
H     -0.48161220     2.03830805    -0.94688955
H     -0.78503649     1.93514043     0.79588736
H     -2.02213867    -0.08997337    -0.91453912
H     -1.30034395    -1.60911964    -0.33581174
H     -1.51482598    -0.60670219     1.79136028
H      0.33594587    -0.75614108    -2.07571238
H      1.63491661     0.31870749    -1.48279798
H      1.76926779    -2.09121826     1.35328134
H      2.64666809    -0.60591316     0.83268289
      18
Molecule       9766 -1683.71458196   CC1(CO)OCCO1
C     -0.09072369     1.56926310     0.28188816
C     -0.01699784     0.07510727    -0.00449928
C     -1.39923027    -0.54557832    -0.26404314
O     -1.33580222    -1.95248998    -0.34606707
O      0.84926610    -0.13311523    -1.11320848
C      1.73728126    -1.19492309    -0.79480719
C      1.85684773    -1.07098457     0.72178963
O      0.55390078    -0.63910505     1.10202624
H      0.91264971     1.95989926     0.46623960
H     -0.51396459     2.09785522    -0.57727598
H     -0.71446122     1.76163728     1.15828626
H     -2.09433592    -0.21446821     0.52391289
H     -1.77237248    -0.17990108    -1.22479088
H     -0.91203191    -2.23475943     0.47374881
H      1.31177809    -2.16283025    -1.08748120
H      2.67974748    -1.03244753    -1.32444882
H      2.07590665    -2.01235298     1.23253298
H      2.61272614    -0.32531899     1.00568668
      24
Molecule       9767 -2237.98742084   CCC1(C)CCCC1
C      0.08764885     1.62775846     0.13817814
C      0.01709241     0.09632092     0.17308343
C     -1.37659031    -0.52117212    -0.05496206
C     -2.35587933    -0.09003541     1.05371790
C     -1.95697523    -0.19781083    -1.45417567
C     -2.98599728    -1.31328298    -1.75024160
C     -2.55204608    -2.53058271    -0.88144648
C     -1.29394347    -2.06689201    -0.11284049
H      1.11957777     1.96811654     0.27098268
H     -0.26910142     2.02457239    -0.81794206
H     -0.51064774     2.08500535     0.93214708
H      0.69661396    -0.30451033    -0.59087531
H      0.40564685    -0.25806410     1.13772728
H     -2.53359989     0.98967315     1.03969051
H     -3.32879191    -0.57947884     0.94576631
H     -1.96426218    -0.35262193     2.04305760
H     -2.39610236     0.80273579    -1.51348350
H     -1.14473971    -0.23400119    -2.19107568
H     -3.99580045    -0.98993377    -1.47995025
H     -3.01690838    -1.55651112    -2.81593631
H     -3.35077125    -2.81206644    -0.18858285
H     -2.34584801    -3.41698790    -1.48772730
H     -0.39156174    -2.35305135    -0.66714490
H     -1.21253295    -2.51898477     0.88123775
      22
Molecule       9768 -2054.25515836   CCC1(C)CCCO1
C      0.00684694     1.49118795     0.24734911
C     -0.10385532    -0.02265324     0.04699301
C     -1.54179979    -0.54628754    -0.15023013
C     -2.16968495    -0.03518288    -1.45025221
C     -1.58538863    -2.09372446    -0.04926954
C     -2.00298716    -2.35004861     1.40574962
C     -2.92376652    -1.15670216     1.66113896
O     -2.34029738    -0.06913060     0.95885301
H      1.03702060     1.77423915     0.48481410
H     -0.28605313     2.04642524    -0.64905813
H     -0.63724233     1.81232176     1.06960079
H      0.49906332    -0.33514974    -0.81549137
H      0.32057362    -0.52980374     0.92255267
H     -1.60338250    -0.38428516    -2.32080826
H     -3.19750428    -0.39893089    -1.54289119
H     -2.19745535     1.05703157    -1.47304093
H     -2.33923696    -2.49598239    -0.73440460
H     -0.62623844    -2.54769097    -0.31058913
H     -2.49755618    -3.31384422     1.55110378
H     -1.13655640    -2.30959064     2.07407129
H     -3.93985070    -1.36332344     1.28542135
H     -3.00693541    -0.87806321     2.71663764
      22
Molecule       9769 -2048.77323563   CCC1(C)CCOC1
C     -0.14565393     1.53719148     0.10968387
C      0.00578592     0.01698702    -0.02723075
C      0.77761326    -0.46678301    -1.26865935
C      2.23191533     0.03584895    -1.27886449
C      0.76036875    -2.02227825    -1.38340843
C      0.46590694    -2.29880904    -2.87856184
O      0.51817997    -1.04088096    -3.54200928
C      0.08924615    -0.07699782    -2.59688524
H      0.82194964     2.03858534     0.20543800
H     -0.66214741     1.97185117    -0.75299535
H     -0.73160097     1.78522983     1.00020193
H      0.49987188    -0.37757724     0.87031513
H     -0.99350650    -0.43756203    -0.04567676
H      2.78018846    -0.32917025    -0.40324982
H      2.74799403    -0.32032079    -2.17550886
H      2.28613430     1.12891033    -1.27799339
H      1.71554873    -2.45064768    -1.06847702
H     -0.01583438    -2.45665945    -0.74678829
H      1.19564333    -2.95724922    -3.35763441
H     -0.53080054    -2.75091980    -3.00138656
H     -1.00947875    -0.09960722    -2.48309343
H      0.37714952     0.90817860    -2.97321669
      20
Molecule       9770 -1866.99629265   CCC1(C)COCO1
C      0.06779756     1.56863887    -0.08383062
C      0.00307894     0.04478069     0.04439899
C      0.68394258    -0.52276769     1.30481273
C     -0.01092353    -0.11192941     2.60081479
C      0.86868561    -2.05275848     1.18223204
O      2.13466927    -2.18669460     0.55529075
C      2.90637369    -1.16295652     1.12869537
O      2.05291423    -0.05694124     1.33630113
H      1.10313349     1.91181353    -0.01397436
H     -0.33652532     1.89120398    -1.04804918
H     -0.50978171     2.07203187     0.69776736
H     -1.04190218    -0.29182641     0.03258386
H      0.49259351    -0.41385675    -0.82276150
H     -1.04102293    -0.48434598     2.62255506
H      0.52165850    -0.51793095     3.46550583
H     -0.03989761     0.97539984     2.70292558
H      0.86934425    -2.53177019     2.17413230
H      0.11869217    -2.53401046     0.55130203
H      3.33650012    -1.49051857     2.09341088
H      3.71005106    -0.89588868     0.43443210
      20
Molecule       9771 -1870.97093763   CCC1(C)OCCO1
C      0.01817008     1.54780771    -0.26570463
C     -0.01815756     0.03767219    -0.03258867
C     -1.43396904    -0.53812155     0.07590203
C     -1.42830035    -2.06020331     0.22787375
O     -2.08923543     0.07890412     1.17993945
C     -3.44077166     0.28580846     0.80582944
C     -3.32894559     0.56967325    -0.69240379
O     -2.20430315    -0.20288928    -1.08750198
H      1.05006200     1.90564400    -0.32680505
H     -0.48507892     1.80592389    -1.20174572
H     -0.47854149     2.07820372     0.55086088
H      0.49112863    -0.48529053    -0.84986555
H      0.51522973    -0.21942700     0.88978594
H     -0.82814689    -2.35574394     1.09284082
H     -2.44711564    -2.43240329     0.36374086
H     -1.01123235    -2.52662330    -0.66867193
H     -4.05309088    -0.60725553     1.00068612
H     -3.83853036     1.12048179     1.38806186
H     -4.20523851     0.24792935    -1.26382376
H     -3.15221525     1.63732869    -0.88346407
      22
Molecule       9772 -2055.89923316   CCC1(O)CCCC1
C     -0.01886014     1.56968853    -0.09768046
C      0.02538536     0.04081177    -0.00463223
C      0.68772349    -0.50614914     1.26893994
O      2.04977745    -0.05367142     1.35956172
C     -0.05377522    -0.17382637     2.58241656
C      0.50147001    -1.20401960     3.57520303
C      0.54613527    -2.50637383     2.74846313
C      0.77612715    -2.05297957     1.28066399
H      0.98933462     1.99849957    -0.08901637
H     -0.49414738     1.88958555    -1.02967434
H     -0.58446742     2.01266952     0.72902174
H     -0.99419533    -0.35987984    -0.06548171
H      0.57248960    -0.35800833    -0.86749137
H      2.03545186     0.89336894     1.53282612
H      0.09496480     0.86446634     2.89842861
H     -1.13283747    -0.32099891     2.44326209
H      1.51380255    -0.90957800     3.86837208
H     -0.09742093    -1.29477903     4.48566295
H      1.31775756    -3.19605607     3.10008391
H     -0.41031986    -3.03384897     2.83326550
H      0.02719969    -2.48450465     0.61029054
H      1.75842201    -2.34323361     0.90085771
      20
Molecule       9773 -1865.28507433   CCC1(O)CCOC1
C      0.26549312     1.61847842     0.17102765
C      0.00598663     0.11178905     0.05909732
C      0.50062491    -0.51371565    -1.25177963
O      1.91959650    -0.36511430    -1.38603381
C      0.24558089    -2.02390701    -1.36409026
C      0.30089956    -2.23513779    -2.87628057
O     -0.30385999    -1.07167374    -3.44242538
C     -0.22376179     0.00439802    -2.51656413
H      1.33613112     1.84189589     0.11180906
H     -0.24403585     2.18057142    -0.61945250
H     -0.09142248     2.00472621     1.12999190
H      0.50509733    -0.40455497     0.88720173
H     -1.06775965    -0.08672758     0.16127806
H      2.10816732     0.55685023    -1.58696423
H      0.99669241    -2.59472198    -0.81438184
H     -0.74732985    -2.26789563    -0.97308266
H      1.34244222    -2.32672673    -3.21327467
H     -0.25817883    -3.11009084    -3.22146517
H     -1.23942553     0.35334648    -2.28217348
H      0.32251933     0.84562280    -2.96679111
      22
Molecule       9774 -2048.23420500   COC1(C)CCCC1
C     -0.17784184     1.26340828    -0.06035902
O     -0.05467727    -0.12330959     0.15423297
C      0.78666747    -0.56147065     1.23903255
C      2.20003410     0.01138572     1.12043205
C      0.10225853    -0.27165040     2.59412059
C     -1.00167803    -1.33306953     2.67776841
C     -0.30127376    -2.60809798     2.16704106
C      0.74843071    -2.11127143     1.13690119
H      0.75723995     1.72265669    -0.41071921
H     -0.93359552     1.38999725    -0.84057086
H     -0.51439478     1.81032170     0.83221990
H      2.22150905     1.09532110     1.26915980
H      2.85082736    -0.43653569     1.87706904
H      2.62114200    -0.20738140     0.13372846
H      0.83167712    -0.42001566     3.40092073
H     -0.26154727     0.75609765     2.67816796
H     -1.41813403    -1.44668246     3.68258357
H     -1.82075706    -1.05662122     2.00629078
H      0.19913433    -3.11348566     3.00057493
H     -1.00199569    -3.32850886     1.73694403
H      0.48232957    -2.37547529     0.11126888
H      1.73564535    -2.53633005     1.33821022
      20
Molecule       9775 -1868.85874076   COC1(C)CCCO1
C     -0.02941735     1.45822758    -0.19110745
O     -0.05223976     0.04180761    -0.17424951
C      0.73170550    -0.60563699    -1.16959247
C      2.21220801    -0.25570381    -1.06642272
C      0.39877336    -2.11374182    -1.02601938
C     -0.46056013    -2.43799957    -2.26847224
C     -0.83488896    -1.04367869    -2.78661513
O      0.29464040    -0.23442761    -2.46707243
H      0.90871971     1.86325335     0.21293684
H     -0.17926339     1.84945370    -1.20364654
H     -0.85137782     1.79116153     0.44767008
H      2.57615470    -0.45786908    -0.05544886
H      2.78500089    -0.85524039    -1.77794474
H      2.38467462     0.79742832    -1.30073597
H      1.30809394    -2.71713088    -0.98768722
H     -0.14714512    -2.26205536    -0.09327511
H      0.13101609    -2.96822312    -3.02042991
H     -1.33496602    -3.05063971    -2.03650707
H     -0.98672107    -0.99181026    -3.86736178
H     -1.73507485    -0.66314076    -2.28428677
      20
Molecule       9776 -1857.16196425   COC1(C)CCOC1
C      0.01886890     1.41717730     0.14880002
O      0.05904990     0.01016442     0.04755697
C      0.64551784    -0.52716959    -1.13642563
C      2.11397966    -0.12173739    -1.29807207
C      0.48887124    -2.07112410    -1.05260870
C     -0.32234516    -2.44156778    -2.30811765
O     -0.14114398    -1.35710841    -3.21193660
C     -0.18046696    -0.19119109    -2.41177605
H      1.01695683     1.86330600     0.25864025
H     -0.47762300     1.88858503    -0.71205331
H     -0.56029757     1.64808904     1.04657827
H      2.70280811    -0.45042417    -0.43609432
H      2.52100385    -0.59331744    -2.19758356
H      2.23463342     0.96009476    -1.40881100
H      1.46576014    -2.56033015    -1.05244775
H     -0.02488248    -2.33325477    -0.12632791
H      0.01684002    -3.35319672    -2.80569160
H     -1.39037930    -2.55714836    -2.06365913
H     -1.21363446     0.04928270    -2.10939223
H      0.22055743     0.63414144    -3.00553164
      20
Molecule       9777 -1869.64689265   OCC1(O)CCCC1
O     -0.13175233     1.43997852     0.11853061
C     -0.01562064     0.01988426     0.04164576
C     -1.43444147    -0.53467768    -0.03584558
O     -2.15914777    -0.08021096     1.10966244
C     -2.19046732    -0.14442243    -1.32670076
C     -3.30971945    -1.19078600    -1.39702296
C     -2.58620262    -2.50137359    -1.02826981
C     -1.48321398    -2.08161261    -0.01902273
H      0.70869956     1.80377172     0.40929226
H      0.56465626    -0.28481235    -0.84232283
H      0.47927783    -0.38165555     0.93770383
H     -1.96396300     0.86367069     1.17573638
H     -2.54156303     0.88975819    -1.29618983
H     -1.52328070    -0.24543119    -2.19309519
H     -4.06715038    -0.95378768    -0.64289703
H     -3.80613215    -1.23442197    -2.37039135
H     -3.26190857    -3.25613218    -0.61756833
H     -2.13031101    -2.93770337    -1.92415748
H     -0.51152062    -2.50777870    -0.28923157
H     -1.70716802    -2.40127809     1.00108966
      18
Molecule       9778 -1679.15572567   OCC1(O)CCOC1
O     -0.08392288     1.42993858    -0.10490908
C     -0.02695592     0.02477687     0.12985938
C     -1.45632370    -0.49784605    -0.00558581
O     -1.97960872    -0.11021807    -1.26440314
C     -1.51132253    -2.03713844     0.15092528
C     -2.29256721    -2.25589364     1.46349013
O     -2.21431511    -1.02201864     2.16909364
C     -2.33550267    -0.01737163     1.17880558
H      0.81085518     1.76777578    -0.19660865
H      0.61329930    -0.47233339    -0.61283988
H      0.35404504    -0.20285328     1.13588465
H     -1.68087662     0.79807960    -1.40334031
H     -2.01186564    -2.46971039    -0.71720673
H     -0.50595002    -2.46523047     0.20820377
H     -3.34395100    -2.50621893     1.25162821
H     -1.87615698    -3.03708806     2.10402212
H     -2.01279591     0.93372721     1.60740502
H     -3.37251323     0.07738706     0.81964269
      20
Molecule       9779 -1939.15988159   CC(C#C)C1(C)CC1
C     -0.33541472     1.39921193     0.02387753
C      0.05928475    -0.09178568    -0.03261144
C      0.84543496    -0.37856020    -1.23478132
C      1.49993374    -0.59842949    -2.21943073
C      0.78509439    -0.56307813     1.23718559
C      2.11647746     0.10217183     1.52975022
C     -0.08943056    -0.95329367     2.40473323
C      0.62880526    -2.01689926     1.60555468
H      0.54859628     2.04168981     0.03921993
H     -0.93063680     1.67187179    -0.85142884
H     -0.92515045     1.59776138     0.92381377
H     -0.87018459    -0.67375675    -0.10103776
H      2.07085069    -0.80123611    -3.09135968
H      2.00428506     1.17617433     1.71418280
H      2.57881515    -0.33644834     2.41920398
H      2.80875749    -0.02584784     0.69117799
H      0.26793543    -0.73279539     3.40510000
H     -1.16640995    -0.87464682     2.29406299
H      0.03746969    -2.65155167     0.95375840
H      1.47343303    -2.52025536     2.06366394
      18
Molecule       9780 -1752.38796323   CC(C#C)C1(C)CO1
C     -0.40227436     1.57263987    -0.43567272
C     -0.05312185     0.10492916    -0.09715928
C     -1.27071914    -0.63595654     0.22704777
C     -2.28645529    -1.21193171     0.51316741
C      0.76873853    -0.53349313    -1.23323042
C      2.20112353    -0.05022409    -1.33909134
C      0.42171313    -1.85101469    -1.78439831
O      0.07510594    -0.64613939    -2.47966198
H      0.50239082     2.17139198    -0.56983435
H     -0.98668126     1.60847589    -1.35791515
H     -0.99134751     2.01781037     0.36921316
H      0.58714996     0.10003636     0.79621762
H     -3.18078846    -1.72646769     0.76436052
H      2.76778409    -0.31426365    -0.43960071
H      2.68732735    -0.50859324    -2.20318578
H      2.25172514     1.03574933    -1.46278875
H      1.20168221    -2.44941806    -2.25463217
H     -0.41812652    -2.40545481    -1.37480812
      18
Molecule       9781 -1754.47192218   CC(C#C)C1(O)CC1
C      0.09315433     1.40956784    -0.33259044
C      0.04085424    -0.08902472     0.02568624
C      0.66160338    -0.34473945     1.32810590
C      1.11504173    -0.54076477     2.42519187
C     -1.39978530    -0.60989051     0.04667866
O     -2.20697353     0.00053633     1.01444624
C     -2.09560749    -0.92895856    -1.23728383
C     -1.68171160    -2.04913451    -0.29646943
H      1.11959810     1.78311177    -0.30244245
H     -0.30936033     1.56749064    -1.33725582
H     -0.51071179     1.98275960     0.37416488
H      0.59119645    -0.65514923    -0.73690302
H      1.54623206    -0.72083266     3.37890329
H     -1.81570392    -0.20238186     1.87411950
H     -3.14985775    -0.68364538    -1.28908028
H     -1.55219080    -0.80812437    -2.16841461
H     -0.85785289    -2.69267999    -0.58643828
H     -2.46920839    -2.53720764     0.26605918
      19
Molecule       9782 -1857.89991539   CC(C#N)C1(C)CC1
C      0.15432147     1.41197752     0.28820101
C     -0.04985787    -0.08304346    -0.03049401
C     -1.48326249    -0.39587946    -0.12964299
N     -2.61074682    -0.63456293    -0.21978160
C      0.69107608    -0.54934443    -1.29113940
C      0.27426809     0.11278721    -2.59090052
C      2.14235201    -0.92344743    -1.10601479
C      1.10596294    -1.99909545    -1.33386494
H      1.22399667     1.62562244     0.36187944
H     -0.27425374     2.04618034    -0.49108946
H     -0.32158857     1.67432695     1.23619259
H      0.33672050    -0.66560382     0.81523551
H      0.47626828     1.18918593    -2.58468684
H      0.82393570    -0.31874870    -3.43228884
H     -0.79486212    -0.03053124    -2.78093689
H      2.83039218    -0.69237723    -1.91200274
H      2.57850571    -0.83845827    -0.11571401
H      0.84063306    -2.63702029    -0.49729386
H      1.08893781    -2.50232999    -2.29423400
      18
Molecule       9783 -1733.31983300   CC(C#N)C1(C)CN1
C     -0.29890922     1.60237645    -0.23786281
C     -0.01629343     0.09066713    -0.07923170
C     -1.28046327    -0.61349300     0.16059317
N     -2.28824916    -1.15472896     0.32860452
C      0.74702120    -0.50835751    -1.27579685
C      2.10780984     0.11503118    -1.51756815
C      0.53904621    -1.93388771    -1.63934906
N      0.01178679    -0.85533146    -2.50149060
H      0.63767418     2.16147089    -0.28014653
H     -0.86098460     1.79614143    -1.15540484
H     -0.88150464     1.97453973     0.60790711
H      0.60249081    -0.05283680     0.81690151
H      2.74387376     0.03177894    -0.62887541
H      2.60371092    -0.39645254    -2.34505716
H      2.02925010     1.17276375    -1.78587449
H      1.36462608    -2.49750940    -2.06522348
H     -0.16838790    -2.52485743    -1.06578349
H     -0.99307969    -0.77476950    -2.35467960
      17
Molecule       9784 -1670.58959391   CC(C#N)C1(C)CO1
C     -0.43341496     1.57785330    -0.43942200
C     -0.04209497     0.12269928    -0.09881301
C     -1.24376327    -0.64838659     0.23419782
N     -2.19299255    -1.24679261     0.51076148
C      0.76921562    -0.52233087    -1.23763368
C      2.19752981    -0.03176040    -1.35233002
C      0.41355587    -1.84225016    -1.77989399
O      0.05829041    -0.63597198    -2.47057021
H      0.45962510     2.19199208    -0.57594294
H     -1.01769304     1.59673258    -1.36176666
H     -1.02950930     2.01414058     0.36494966
H      0.58898429     0.12354986     0.79928274
H      2.77286587    -0.29610805    -0.45869081
H      2.67711934    -0.48616582    -2.22181921
H      2.24100067     1.05465801    -1.47441842
H      1.18833212    -2.43922979    -2.25914900
H     -0.42127282    -2.40068558    -1.36436336
      17
Molecule       9785 -1670.59461398   CC(C#N)C1(O)CC1
C      0.07830498     1.45319836    -0.19756818
C      0.02055999    -0.06728952     0.04608867
C      0.70981428    -0.41658175     1.29595855
N      1.26532085    -0.68654856     2.27246140
C     -1.41590345    -0.59839787     0.05709913
O     -2.23690292    -0.02712690     1.03465525
C     -2.04495889    -1.01129380    -1.25084966
C     -1.66853566    -2.04755824    -0.20722079
H      1.11176115     1.80370870    -0.24084816
H     -0.41175512     1.69461695    -1.14530390
H     -0.42372120     1.99190965     0.61042982
H      0.55619446    -0.57378949    -0.76581119
H     -2.49418394     0.85369271     0.74120624
H     -3.09980133    -0.79282705    -1.37366954
H     -1.45833241    -0.95278552    -2.16183625
H     -0.82115378    -2.69614922    -0.39990535
H     -2.47360071    -2.50176169     0.35741055
      18
Molecule       9786 -1734.79134270   CC1(CC1)C(N)C#N
C     -0.18279665     1.48551476     0.35066529
C      0.02918468     0.02664469    -0.00949285
C      1.41044204    -0.41772404    -0.43541061
C      0.86850311    -0.81584768     0.91717730
C     -1.18610177    -0.59389433    -0.70536823
N     -1.44832304     0.09418205    -1.97430821
C     -1.05310416    -2.05798538    -0.87947661
N     -0.96640356    -3.19537956    -1.07114850
H      0.72138722     1.90537287     0.80034775
H     -0.43838584     2.07501525    -0.53314709
H     -0.99754643     1.59608376     1.07649228
H      1.49898998    -1.20150460    -1.18067122
H      2.18936261     0.33516346    -0.48401433
H      1.27029993    -0.32687253     1.79792695
H      0.60817527    -1.85806276     1.06344061
H     -2.06244726    -0.43352608    -0.06327641
H     -0.67219534    -0.06517889    -2.61085115
H     -2.27714362    -0.28912763    -2.41860770
      18
Molecule       9787 -1751.43979642   CC1(CC1)C(O)C#C
C     -0.03911747     1.52176979     0.36368141
C      0.00581348     0.03300772     0.08583381
C      1.27701307    -0.57508314    -0.45328781
C      0.85359940    -0.84446996     0.97119519
C     -1.30440510    -0.57886923    -0.41163842
O     -2.35265877    -0.46971665     0.55046691
C     -1.71207200    -0.01791994    -1.70589498
C     -2.06340036     0.47681422    -2.74411960
H      0.93387004     1.88192773     0.70997740
H     -0.30692385     2.08563802    -0.53632520
H     -0.77114481     1.75352939     1.14571484
H      1.19650697    -1.38328408    -1.17315861
H      2.11961773     0.08558128    -0.62626983
H      1.40963938    -0.36713316     1.77095550
H      0.48404720    -1.83375050     1.21965173
H     -1.14828191    -1.65792772    -0.53368906
H     -2.72995267     0.41265543     0.47214719
H     -2.37297689     0.89650361    -3.66946417
      17
Molecule       9788 -1669.13439945   CC1(CC1)C(O)C#N
C     -0.17689171     1.49704449     0.30307855
C      0.02615667     0.02596483    -0.00900581
C      1.41104395    -0.45069438    -0.39303509
C      0.83165562    -0.80749576     0.95495202
C     -1.17725565    -0.58609028    -0.72445486
O     -1.43390069     0.03274329    -1.97436088
C     -1.05841183    -2.05178565    -0.89282376
N     -0.95245491    -3.19191495    -1.04922941
H      0.72383195     1.92546369     0.75102445
H     -0.41285127     2.06170745    -0.60322149
H     -1.00208194     1.63862833     1.01104157
H      1.50578886    -1.25468184    -1.11591877
H      2.20168857     0.28988763    -0.44069925
H      1.22019350    -0.30371441     1.83325498
H      0.54965111    -1.84139040     1.11811724
H     -2.07913332    -0.40073602    -0.12820571
H     -0.63034296    -0.04044167    -2.50375766
      17
Molecule       9789 -1610.24577333   CC1(CN1)C(N)C#N
C     -0.13119085     1.53177235    -0.23590100
C      0.00794361     0.03853236    -0.02386424
C      0.87819417    -0.73793943    -0.94302491
N      1.27930863    -0.51101197     0.45776342
C     -1.22547482    -0.65409113     0.60394732
N     -1.09610623    -2.07855156     0.88464199
C     -1.57814533     0.04375507     1.85901138
N     -1.83413174     0.61798140     2.82830508
H      0.75894111     1.93953206    -0.72448637
H     -0.99424710     1.75974397    -0.87178308
H     -0.27301167     2.05331887     0.71556258
H      0.65685016    -1.77277030    -1.18676274
H      1.38583971    -0.18824295    -1.73114253
H      1.98645564     0.21586722     0.52392294
H     -2.07402316    -0.51681407    -0.07850259
H     -1.15014032    -2.60743567     0.02144600
H     -0.17857322    -2.24416331     1.29241589
      17
Molecule       9790 -1630.59151284   CC1(CN1)C(O)C#C
C     -0.07046323     1.53387276    -0.24826567
C     -0.01440947     0.03700853    -0.04687223
C      0.82629464    -0.79026537    -0.94708695
N      1.21286330    -0.59014860     0.46637210
C     -1.27390068    -0.61642499     0.55615027
O     -1.06259910    -1.99384354     0.79109283
C     -1.69555961     0.08084257     1.78276618
C     -2.02984797     0.64076624     2.79279583
H      0.84917138     1.89776334    -0.71717869
H     -0.90784430     1.80823777    -0.89987260
H     -0.20780982     2.05299119     0.70454784
H      0.52716085    -1.80450878    -1.18849669
H      1.39610821    -0.27546522    -1.71590126
H      1.96339214     0.08911791     0.55273603
H     -2.08496397    -0.55024161    -0.18066249
H     -0.18633143    -2.04133064     1.20621829
H     -2.33760718     1.12489399     3.68668047
      16
Molecule       9791 -1548.26540806   CC1(CN1)C(O)C#N
C     -0.08351442     1.53949840    -0.21860715
C     -0.01985614     0.03948732    -0.04566217
C      0.81411661    -0.77712159    -0.96217776
N      1.20443770    -0.60183793     0.45201424
C     -1.27056481    -0.63334907     0.55141888
O     -1.05136481    -1.99359099     0.81614583
C     -1.69544858     0.08301164     1.78144974
N     -2.01422215     0.64636412     2.73869774
H      0.83260790     1.91294085    -0.68565738
H     -0.92421144     1.82260229    -0.86181705
H     -0.21468358     2.04493507     0.74291491
H      0.51235923    -1.78627564    -1.22168815
H      1.38091784    -0.24931901    -1.72392151
H      1.96027691     0.06841270     0.55677661
H     -2.09542494    -0.56748741    -0.16823239
H     -0.14900793    -2.03486923     1.17733613
      16
Molecule       9792 -1546.50524400   CC1(CO1)C(N)C#N
C     -0.08636066     1.56463073    -0.12000815
C      0.02413408     0.06392967     0.02082976
C      0.90277840    -0.70089242    -0.87348829
O      1.28296468    -0.43228957     0.48273678
C     -1.19022573    -0.65431120     0.65879066
N     -1.02691175    -2.07682348     0.92756599
C     -1.55019825     0.02601288     1.92112670
N     -1.82063263     0.57821529     2.89896230
H      0.81568904     1.96857000    -0.58461673
H     -0.94770128     1.83187460    -0.74209178
H     -0.21573340     2.03769198     0.85717149
H      0.69749459    -1.74558161    -1.09645290
H      1.47464934    -0.16893554    -1.63174633
H     -2.04522884    -0.52769167    -0.01737491
H     -1.09386978    -2.60880290     0.06770992
H     -0.10340242    -2.23325680     1.32283485
      16
Molecule       9793 -1567.11265496   CC1(CO1)C(O)C#C
C     -0.05336802     1.53641554    -0.24375481
C     -0.02505233     0.03872599    -0.06437826
C      0.85176049    -0.80125721    -0.88886212
O      1.18139410    -0.51133917     0.48297518
C     -1.28623167    -0.61932419     0.53031698
O     -1.06995628    -1.99686070     0.76826321
C     -1.72753700     0.07539447     1.74939767
C     -2.07904448     0.62794640     2.75720956
H      0.89044669     1.88481722    -0.66936484
H     -0.86711630     1.82718223    -0.91725521
H     -0.21354979     2.03661314     0.71462281
H      0.57887970    -1.83424159    -1.08485983
H      1.49914323    -0.32737973    -1.62448187
H     -2.08692848    -0.56170269    -0.21796769
H     -0.23098177    -2.04431968     1.24905402
H     -2.39846425     1.10945908     3.64859083
      15
Molecule       9794 -1480.92862196   CC1(CO1)C(O)C#N
C     -0.16293437     1.47566592    -0.27347659
C      0.03136741    -0.00855591    -0.07136051
C      0.93983499    -0.78624210    -0.93003488
O      1.31002217    -0.41721028     0.40481466
C     -1.15250981    -0.69959651     0.61973497
O     -2.35832210    -0.54165991    -0.10590898
C     -0.88129817    -2.12355084     0.90106673
N     -0.71481135    -3.25333688     1.07526513
H      0.69446213     1.90354402    -0.79697601
H     -1.07161270     1.67089193    -0.84831265
H     -0.26022543     1.98037402     0.69399848
H      0.78099499    -1.85173796    -1.08405387
H      1.48246500    -0.27139476    -1.72086734
H     -1.32539852    -0.19749061     1.57907999
H     -2.27498064    -1.02775984    -0.93502667
      17
Molecule       9795 -1612.95786926   NC(C#N)C1(N)CC1
N     -0.39241506     1.29013852     0.07579209
C      0.01517545    -0.10612504    -0.04957663
C      0.89839281    -0.36001651    -1.21630813
N      1.59031106    -0.52078758    -2.12914232
C      0.73034701    -0.54908103     1.22674099
N      1.91097618     0.24880073     1.46943519
C     -0.12697015    -0.95061875     2.38794075
C      0.64176234    -2.00670960     1.62057213
H      0.42715446     1.82206921     0.35973574
H     -0.70166332     1.65449965    -0.81982087
H     -0.87830189    -0.72664708    -0.18473787
H      2.15353489     0.26572245     2.45226353
H      2.70925209    -0.11412667     0.95663169
H      0.21864099    -0.68851410     3.38280535
H     -1.20332445    -0.89875016     2.27032429
H      0.08680988    -2.69138632     0.98747716
H      1.51432581    -2.44310706     2.09430166
      16
Molecule       9796 -1547.62032832   NC(C#N)C1(O)CC1
N     -0.09655358     1.43581638     0.09475092
C      0.06114782    -0.01779063    -0.02197489
C      0.78950862    -0.42032481    -1.24760058
N      1.34930146    -0.69871384    -2.22014729
C      0.75936211    -0.55047205     1.22981541
O      1.90490051     0.17718096     1.56920286
C     -0.06687882    -1.14259799     2.33994855
C      0.82024705    -2.02219730     1.47809307
H      0.80916230     1.87258286    -0.05306163
H     -0.70202465     1.78066759    -0.64380705
H     -0.93688009    -0.46503230    -0.07633785
H      1.60526202     0.99310871     1.98751511
H      0.26726397    -0.94194578     3.35165477
H     -1.14292759    -1.20577166     2.21954427
H      0.35518574    -2.68865328     0.75968211
H      1.73712400    -2.39548820     1.91802953
      16
Molecule       9797 -1547.56636251   NC1(CC1)C(O)C#N
N     -0.28699006     1.42261797    -0.16270322
C     -0.07889028     0.00385370    -0.05871777
C     -0.31834951    -0.61640861     1.29421158
C     -1.30781544    -0.83403397     0.17507064
C      1.02428596    -0.60796513    -0.92556344
O      0.81761420    -0.40926130    -2.31204854
C      2.33953979    -0.06586276    -0.51224572
N      3.34152672     0.41387715    -0.19281649
H      0.55277274     1.94746329     0.06402474
H     -0.60407714     1.69285753    -1.08802702
H      0.30820352    -1.44726973     1.60069259
H     -0.59782199     0.06298905     2.08988506
H     -2.24951623    -0.30151845     0.22771918
H     -1.35934124    -1.81187821    -0.29050179
H      1.04316895    -1.69330807    -0.78406686
H      0.87869950     0.53718407    -2.48671347
      16
Molecule       9798 -1565.74468432   OC(C#C)C1(O)CC1
O     -0.37078925     1.31538616     0.04312589
C     -0.01807981    -0.06028872     0.00865028
C      0.77532397    -0.39349721    -1.18187699
C      1.47532279    -0.64759301    -2.12678627
C      0.72149472    -0.52310582     1.27187136
O      0.99757712    -1.89385691     1.25733615
C      1.68112732     0.39866691     1.97829973
C      0.34081310     0.03942854     2.59890358
H      0.40246097     1.82259421    -0.22619750
H     -0.96668608    -0.60937169    -0.03219795
H      2.06684302    -0.87242533    -2.98031985
H      1.59989249    -2.05831076     0.52072461
H      2.56906281    -0.05993020     2.39777179
H      1.81502995     1.41260634     1.61694895
H     -0.42254062     0.80791713     2.61988812
H      0.33996168    -0.65198328     3.43335550
      15
Molecule       9799 -1481.57809426   OC(C#N)C1(O)CC1
O     -0.07595707     1.36874169     0.09169570
C      0.03464510    -0.03829458     0.02666900
C      0.70549163    -0.45748176    -1.22602897
N      1.23397303    -0.77556662    -2.20286786
C      0.76703571    -0.59786914     1.24436701
O      1.96710114     0.08438406     1.49252533
C     -0.01842928    -1.13255867     2.40980952
C      0.75841471    -2.07055642     1.50606214
H      0.82659491     1.71219736     0.08398364
H     -0.98837236    -0.42733450     0.00381439
H      1.76848259     0.81856259     2.08396805
H      0.38701030    -0.94770519     3.39864553
H     -1.10168556    -1.12953848     2.35496296
H      0.21013533    -2.71460484     0.82693211
H      1.67940780    -2.49166360     1.89070336
      20
Molecule       9800 -1913.29268626   CC(C=O)C1(C)CC1
C     -0.28440199     1.47019996     0.03868379
C      0.01493717    -0.03658885    -0.00525988
C      0.79582921    -0.38984478    -1.25936452
O      0.49767635    -1.26870383    -2.02710796
C      0.76834514    -0.54160070     1.23615930
C      2.07012791     0.15824911     1.58844924
C     -0.08843858    -1.03538142     2.38026437
C      0.66743326    -2.02151871     1.52145005
H      0.62913919     2.06829250    -0.04257153
H     -0.94488621     1.76156898    -0.78360143
H     -0.77524274     1.73449489     0.98003667
H     -0.92513671    -0.59413794    -0.07478090
H      1.70611605     0.23178801    -1.43416963
H      1.91677514     1.22219836     1.79763210
H      2.51206914    -0.29019787     2.48336822
H      2.81140283     0.07816348     0.78558803
H      0.26572264    -0.85992663     3.39085381
H     -1.16726714    -0.98786315     2.27534793
H      0.10277045    -2.63531871     0.82796900
H      1.53080544    -2.51830166     1.95102428
      19
Molecule       9801 -1787.83283559   CC(C=O)C1(C)CN1
C     -0.08283205     1.55023840     0.52032263
C     -0.04893306     0.08368571     0.03773572
C      0.91541278    -0.67742298     0.92726679
O      1.97897575    -1.11563723     0.57341979
C     -1.45293940    -0.53880264    -0.01349298
C     -2.31134804    -0.04660736    -1.16271230
C     -1.67257397    -1.92366420     0.48527231
N     -2.20267239    -0.76964981     1.23631426
H      0.91682947     1.99285049     0.48703141
H     -0.74032117     2.15365604    -0.10984516
H     -0.45215975     1.62023045     1.54914490
H      0.37832248     0.04616748    -0.97020473
H      0.59136231    -0.77826116     1.99216817
H     -1.86040256    -0.31048654    -2.12557246
H     -3.30381000    -0.49981206    -1.10600615
H     -2.44243379     1.03981477    -1.13513137
H     -2.42730686    -2.55163615     0.01915984
H     -0.83136780    -2.47648720     0.89625956
H     -1.62429444    -0.58730702     2.05328510
      18
Molecule       9802 -1727.24177628   CC(C=O)C1(C)CO1
C     -0.05408317     1.54342513     0.39822926
C     -0.04151546     0.05826135    -0.02512266
C      0.85393710    -0.68850763     0.94965398
O      1.93666527    -1.13735426     0.67110462
C     -1.45687714    -0.52482810    -0.07489371
C     -2.38788387     0.07159853    -1.10911086
C     -1.71467375    -1.89210866     0.40503492
O     -2.05528181    -0.75815654     1.21059527
H      0.96519568     1.93526198     0.45724199
H     -0.60447005     2.15399478    -0.32167448
H     -0.52819485     1.66030315     1.37764400
H      0.41619180    -0.03925300    -1.01578809
H      0.44434443    -0.76002338     1.98100955
H     -1.97545372    -0.04933141    -2.11641129
H     -3.36125318    -0.42313959    -1.06960256
H     -2.54688735     1.13943452    -0.93399070
H     -2.56063912    -2.45002757     0.00600545
H     -0.90007595    -2.50921529     0.78278386
      18
Molecule       9803 -1727.90066122   CC(C=O)C1(O)CC1
C      0.10961405     1.43809838     0.19277803
C      0.00151479    -0.08718883     0.01193888
C     -1.46238913    -0.49477996    -0.03600704
O     -2.02989132    -1.10274792     0.83555015
C      0.70809732    -0.56099170    -1.25640696
O      0.25263571     0.04774107    -2.43944901
C      2.15919873    -0.96954699    -1.19498757
C      1.07182627    -2.00639270    -1.40822804
H      1.15911992     1.75043897     0.19093419
H     -0.40897353     1.97034072    -0.61203444
H     -0.33750011     1.75179667     1.13983809
H      0.44337501    -0.59078328     0.87757947
H     -1.99233906    -0.17824286    -0.96137282
H      0.62329450     0.93602512    -2.48011333
H      2.77392102    -0.71693615    -2.05195268
H      2.67157015    -0.94194423    -0.23923611
H      0.83685466    -2.68538068    -0.59602055
H      0.97397560    -2.42680348    -2.40190530
      18
Molecule       9804 -1731.24842424   CC1(CC1)C(O)C=O
C     -0.06547325     1.52332440     0.32021431
C     -0.00156890     0.02468907     0.09647072
C      1.26171901    -0.58720110    -0.46764722
C      0.89984049    -0.79922915     0.98165967
C     -1.32477281    -0.61292704    -0.31905963
O     -2.33192095    -0.39300747     0.63136096
C     -1.77146957    -0.09954234    -1.67685991
O     -2.86155968     0.39176845    -1.84684267
H      0.89534679     1.90637074     0.67561220
H     -0.31661437     2.06277066    -0.60111919
H     -0.82810758     1.76069423     1.06708153
H      1.17807667    -1.43456095    -1.14109246
H      2.08263517     0.08118273    -0.70300868
H      1.47769860    -0.27536152     1.73509068
H      0.55995150    -1.78291879     1.28711126
H     -1.14821120    -1.69746306    -0.45293236
H     -3.07323279    -0.00440096     0.13990691
H     -1.04150788    -0.20477382    -2.50425183
      17
Molecule       9805 -1606.15190155   CC1(CN1)C(O)C=O
C     -0.15798681     1.54689724    -0.47145303
C     -0.00521826     0.09955399    -0.04967694
C      0.95368943    -0.76965895    -0.77480344
N      1.23949382    -0.33931534     0.60778936
C     -1.27030463    -0.54785617     0.54593397
O     -1.26075601    -1.94328270     0.47476017
C     -1.42386993    -0.11233821     1.99478774
O     -1.50381985    -0.91557557     2.89086473
H      0.77317210     1.91977282    -0.90924167
H     -0.94832780     1.65837268    -1.22216324
H     -0.41046284     2.19881239     0.37295833
H      0.73367181    -1.82528599    -0.87951730
H      1.51982895    -0.32064566    -1.58735663
H      1.91917171     0.41766103     0.60436088
H     -2.13899817    -0.15071905    -0.00921318
H     -1.24935852    -2.25039013     1.39565316
H     -1.45067944     0.97812178     2.18983195
      16
Molecule       9806 -1543.99708865   CC1(CO1)C(O)C=O
C     -0.29432683     0.97194000    -1.29465327
C     -0.03708045     0.25613807     0.00849318
C      1.20806317    -0.49316174     0.22181290
O      1.01096623     0.79327694     0.82711315
C     -1.30245194    -0.12845611     0.78108597
O     -2.11634201    -0.96602805     0.00499916
C     -1.00255313    -0.77451766     2.12242312
O     -1.48380505    -1.84343356     2.41633232
H      0.64707712     1.20291234    -1.79877119
H     -0.91101635     0.34845284    -1.94710538
H     -0.82942167     1.91087281    -1.11533112
H      1.23493049    -1.33774467     0.90989755
H      1.95613943    -0.52276854    -0.56818111
H     -1.83444435     0.81405266     1.01698055
H     -2.28652250    -1.74383251     0.56144192
H     -0.34299757    -0.21224759     2.80657831
      19
Molecule       9807 -1807.16953988   CN(C=O)C1(C)CC1
C      0.51878472     0.89573860     0.57017769
N     -0.21991698    -0.25706479     0.07691910
C     -1.22676076    -0.78317133     0.83798814
O     -1.53068654    -0.42070686     1.95581085
C     -0.02777709    -0.67312594    -1.29195442
C     -0.76690791     0.16175446    -2.32410519
C      1.33412500    -1.22173322    -1.64902940
C      0.15006920    -2.15088206    -1.55263871
H      1.59651010     0.72657186     0.48275709
H      0.26578229     1.80536920     0.01221365
H      0.24974211     1.03769568     1.61669715
H     -1.74179555    -1.60963113     0.31425375
H     -0.47296804     1.21527620    -2.26758009
H     -0.55052609    -0.18958313    -3.33711932
H     -1.84934381     0.10470838    -2.16735240
H      1.73383917    -0.98311650    -2.62815864
H      2.07580988    -1.28238638    -0.86092160
H      0.11792805    -2.82862838    -0.70830893
H     -0.27471532    -2.55118576    -2.46651882
      16
Molecule       9808 -1544.05544703   OC(C=O)C1(O)CC1
O     -0.37421405     1.28472492     0.11092811
C     -0.01812916    -0.06671568     0.03787446
C      0.88554134    -0.29931787    -1.15648347
O      1.20145914     0.60188134    -1.89682157
C      0.66847073    -0.55210346     1.32308056
O      0.83096000    -1.94768428     1.33968940
C      1.68159909     0.32115402     2.00904581
C      0.31180458     0.09941485     2.62279923
H      0.04965735     1.70703756    -0.65397043
H     -0.90841223    -0.70567698    -0.10208731
H      1.24429707    -1.33538140    -1.31130071
H      1.72515927    -2.15594350     1.05138856
H      2.53045539    -0.16878682     2.47434917
H      1.88547161     1.29348661     1.57546798
H     -0.38834270     0.92494965     2.60218848
H      0.24814502    -0.56170512     3.47905396
      16
Molecule       9809 -1638.34690237   CC1(CC1)C(=O)C#C
C      0.07901574     1.49710884    -0.22620935
C      0.08237219    -0.01385004    -0.11182816
C      1.41937640    -0.74524421    -0.01629759
C      0.55158612    -0.65585490     1.19178267
C     -0.98421565    -0.79010527    -0.82050098
O     -1.05360138    -2.00461120    -0.78042061
C     -1.96300378    -0.02632058    -1.58014132
C     -2.78486671     0.58222759    -2.21558088
H      0.91233597     1.91987561     0.34238161
H      0.18383572     1.82300941    -1.26583278
H     -0.84700146     1.92910428     0.16604145
H      1.47672959    -1.70328576    -0.51931899
H      2.30969001    -0.12869837    -0.07174430
H      0.82865893     0.02377773     1.99002146
H      0.02810956    -1.55408828     1.49727065
H     -3.51596004     1.10868873    -2.77975385
      15
Molecule       9810 -1551.96896894   CC1(CC1)C(=O)C#N
C      0.09888383     1.49638752    -0.28823769
C      0.04654874    -0.00230766    -0.06702005
C      1.35381032    -0.79367359     0.02324954
C      0.54997101    -0.58362278     1.25653506
C     -1.07589956    -0.76937386    -0.66809686
O     -1.23384256    -1.96518625    -0.56675243
C     -2.06059769     0.01898944    -1.44526543
N     -2.83687271     0.62161859    -2.05473372
H      0.97543859     1.91696073     0.21156907
H      0.16939099     1.74673163    -1.35137823
H     -0.78692086     1.99663748     0.11551469
H      1.34599845    -1.78295174    -0.41890969
H      2.26343852    -0.22115802    -0.11827709
H      0.88857117     0.13808690     1.99118488
H     -0.00080383    -1.43103448     1.64740365
      15
Molecule       9811 -1509.89006648   CC1(CN1)C(=O)C#C
C      0.07219417     1.38322348     0.29262624
C      0.11619481    -0.10596532     0.02793340
C      0.58231536    -0.61438541    -1.29579940
N      1.43877551    -0.77371413    -0.12078103
C     -0.86823358    -0.99143061     0.76261043
O     -1.03037016    -2.15692431     0.47402260
C     -1.62048506    -0.38023151     1.84686218
C     -2.24590841     0.10626414     2.75352144
H      0.80164174     1.90071319    -0.33799061
H     -0.91574897     1.80006094     0.07315372
H      0.30065174     1.60978348     1.33875513
H      0.15875731    -1.54156520    -1.66736138
H      0.83995203     0.12836553    -2.04657840
H      2.15960328    -0.05415265    -0.11506276
H     -2.80523841     0.52259847     3.55602657
      14
Molecule       9812 -1423.09170171   CC1(CN1)C(=O)C#N
C      0.04040678     1.44074241     0.21386393
C      0.07908120    -0.06175915     0.03564159
C      0.64050238    -0.65838092    -1.21943029
N      1.38707793    -0.76874089     0.02740241
C     -0.98301645    -0.88267134     0.71476964
O     -1.09841101    -2.07627006     0.59902873
C     -1.94031363    -0.13532800     1.56176167
N     -2.68933058     0.44313029     2.22645536
H      0.83254046     1.90875080    -0.37737667
H     -0.91447464     1.86151834    -0.11575725
H      0.18356270     1.72418936     1.26154276
H      0.22233659    -1.59446316    -1.57568604
H      0.97123565     0.03867271    -1.98498200
H      2.12683941    -0.06973177     0.06081576
      14
Molecule       9813 -1449.10008667   CC1(CO1)C(=O)C#C
C     -0.13451162     1.41097276    -1.02171788
C     -0.09770769     0.29172887    -0.01234199
C      0.88189683    -0.81347419    -0.12518888
O      1.05661933     0.21438990     0.83720997
C     -1.40459647     0.00163174     0.68718034
O     -2.45157201     0.46756061     0.29125205
C     -1.34421327    -0.85812702     1.85723882
C     -1.34513739    -1.57569839     2.82338649
H      0.85468820     1.54853561    -1.46344653
H     -0.85696016     1.18914263    -1.81085593
H     -0.44162070     2.34630649    -0.54568097
H      0.64781754    -1.79677406     0.27790927
H      1.56987345    -0.79618484    -0.96951841
H     -1.34620022    -2.20329463     3.68152258
      13
Molecule       9814 -1361.80034183   CC1(CO1)C(=O)C#N
C     -0.16309681     1.47142272    -0.86702014
C     -0.09174144     0.22387304    -0.02528853
C      0.91037902    -0.83901390    -0.28352036
O      1.05785448     0.04768171     0.81371316
C     -1.37501268    -0.18855023     0.63660866
O     -2.44996588     0.28683148     0.37174392
C     -1.25497403    -1.23915669     1.67233480
N     -1.21465602    -2.07916912     2.46549878
H      0.81947942     1.69234911    -1.28826513
H     -0.88384473     1.34331871    -1.67846324
H     -0.48788422     2.32316705    -0.26328937
H      0.70235524    -1.87525505    -0.02449679
H      1.59545985    -0.68398911    -1.11542670
      14
Molecule       9815 -1450.94998458   OC1(CC1)C(=O)C#C
O     -0.00840015     1.40163150    -0.00043075
C      0.00471734     0.00840817     0.00873518
C     -0.51021056    -0.73164218     1.24081062
C     -1.34994301    -0.65616408     0.00283171
C      1.09599152    -0.67433584    -0.75756368
O      1.14296055    -1.87990834    -0.90138204
C      2.12970949     0.19661397    -1.29721714
C      3.01207363     0.88926086    -1.73472122
H      0.78987941     1.71888227     0.43694107
H     -0.03343539    -1.67524499     1.47908431
H     -0.78098565    -0.09977232     2.07874200
H     -2.19285259     0.02456549    -0.00222068
H     -1.44534605    -1.54895682    -0.60338142
H      3.79241552     1.49132873    -2.13338042
      13
Molecule       9816 -1364.13216702   OC1(CC1)C(=O)C#N
O      0.03318800     1.39264797    -0.00349501
C      0.01559000     0.00283098     0.02302177
C     -0.53296532    -0.73051101     1.24469577
C     -1.35149195    -0.64991086    -0.00252765
C      1.09316536    -0.69289194    -0.73417093
O      1.17625931    -1.88977681    -0.87591398
C      2.12438621     0.20063103    -1.31088747
N      2.96578938     0.86234808    -1.74800547
H      0.72957694     1.71466359     0.58055903
H     -0.06663807    -1.67660900     1.49387717
H     -0.80553197    -0.09250781     2.07745342
H     -2.18044889     0.04697832    -0.02857013
H     -1.44921104    -1.54142902    -0.61032322
      16
Molecule       9817 -1610.37441277   CC1(CC1)C(=O)C=O
C     -0.07297285     1.51651197    -0.27132747
C     -0.00995906     0.00777859    -0.11908957
C      1.37012180    -0.63789818     0.05383739
C      0.46098140    -0.55756712     1.22628029
C     -0.98434113    -0.87848952    -0.81389150
O     -0.96902314    -2.09190007    -0.71895358
C     -2.10036616    -0.32188271    -1.71736457
O     -2.31631264     0.83396987    -1.96471967
H      0.72826074     1.97198197     0.31912043
H      0.05332745     1.82908908    -1.31055327
H     -1.02432953     1.92429245     0.07833281
H      1.50563014    -1.60794049    -0.40954124
H      2.21804380     0.03540704    -0.00320488
H      0.66349309     0.17276985     2.00162994
H     -0.01663867    -1.47342578     1.55361075
H     -2.70630455    -1.15718776    -2.12945615
      15
Molecule       9818 -1482.44782238   CC1(CN1)C(=O)C=O
C     -0.32172608     1.43750193     0.02189530
C     -0.03392514    -0.04812249    -0.04332085
C      0.94396252    -0.58685189    -1.01561102
N      1.26298064    -0.58119352     0.42536683
C     -1.13608155    -0.98623556     0.39623307
O     -1.59657156    -1.86975337    -0.28702694
C     -1.66843118    -0.85835659     1.83364757
O     -1.34752536     0.00063163     2.61093049
H      0.54873755     2.00030983    -0.33097774
H     -1.16961756     1.70243769    -0.61941647
H     -0.55124036     1.74778048     1.04326740
H      0.78851020    -1.57071600    -1.44560193
H      1.44810762     0.12660005    -1.66182942
H      1.88459048     0.19006735     0.65981539
H     -2.40067854    -1.65837862     2.07408230
      14
Molecule       9819 -1417.92667127   CC1(CO1)C(=O)C=O
C     -0.32968947     1.46450931     0.04924394
C     -0.04684377    -0.01485396    -0.05013331
C      0.94838158    -0.56029130    -0.97936670
O      1.23505731    -0.46480239     0.42459805
C     -1.12103022    -0.99117579     0.39955129
O     -1.51933372    -1.91149191    -0.27449669
C     -1.68988768    -0.86339711     1.82240030
O     -1.41619264     0.01454154     2.59557822
H      0.54021729     2.02761504    -0.29807260
H     -1.18842725     1.73473548    -0.57524726
H     -0.54625222     1.74652336     1.08076400
H      0.82585645    -1.56865781    -1.36591500
H      1.50813841     0.12828001    -1.60942490
H     -2.39556477    -1.68855396     2.05554449
      14
Molecule       9820 -1425.03760857   OC1(CC1)C(=O)C=O
O     -0.01316914     1.41448725     0.09442013
C     -0.04476555     0.02776165     0.00042737
C     -0.32249785    -0.79397129     1.27217591
C     -1.38814860    -0.61273072     0.23861602
C      0.85940033    -0.63067458    -0.97921972
O      0.76544856    -1.78789434    -1.33482125
C      2.07835909     0.14547013    -1.50060461
O      2.52018076     1.14645607    -0.99227866
H      0.91415385     1.68487787     0.14552680
H      0.15792175    -1.76194545     1.35547462
H     -0.38267347    -0.20426802     2.17930127
H     -2.18898171     0.08610854     0.44910565
H     -1.63854862    -1.45860840    -0.39064437
H      2.56904118    -0.36430591    -2.35409310
      18
Molecule       9821 -1738.44658536   CC1(CC1)C(=O)CO
C      0.12702401     1.52038956    -0.21689602
C      0.02143319     0.01184648    -0.09917715
C      1.31087472    -0.80787817    -0.06143185
C      0.51199845    -0.65468187     1.18573476
C     -1.12700451    -0.68305518    -0.74957632
O     -1.27573172    -1.89217252    -0.69589835
C     -2.16469203     0.13157654    -1.51516502
O     -3.15494633    -0.69303326    -2.04750533
H      1.01673350     1.87764734     0.30904809
H      0.21315763     1.84528114    -1.25925496
H     -0.73733590     2.02763899     0.22476902
H      1.28129058    -1.76923308    -0.56021138
H      2.23681495    -0.25290630    -0.16407985
H      0.87396132     0.00857513     1.96352699
H     -0.05492720    -1.51300923     1.52591411
H     -2.59347408     0.88321403    -0.83133700
H     -1.64819808     0.70057033    -2.30636411
H     -2.89961206    -1.59019452    -1.77396247
      17
Molecule       9822 -1612.84993763   CC1(CN1)C(=O)CO
C     -0.21124862     1.42169481    -0.79767929
C     -0.08444951     0.15568051     0.02167317
C      0.87625844    -0.90616766    -0.43028184
N      1.15325842    -0.13103858     0.77673661
C     -1.34221280    -0.29000172     0.70877088
O     -2.43716235     0.05768389     0.31017559
C     -1.25204639    -1.17491582     1.94486915
O     -2.52591039    -1.56277182     2.36925197
H      0.71722842     1.62670843    -1.33930246
H     -1.02648087     1.32859356    -1.51869769
H     -0.43567197     2.28060829    -0.15689904
H      0.65733458    -1.95738179    -0.26747906
H      1.43122818    -0.69389960    -1.34061087
H      1.84188493     0.59324281     0.58837527
H     -0.62304134    -2.05238776     1.73743825
H     -0.71239817    -0.60085091     2.71552266
H     -3.14085925    -1.07417745     1.79854368
      16
Molecule       9823 -1549.26440313   CC1(CO1)C(=O)CO
C     -0.19972050     1.49873764    -0.72572675
C     -0.10600853     0.18454176     0.01025308
C      0.89028153    -0.83777454    -0.38639483
O      1.08189755    -0.05277532     0.78219006
C     -1.37192290    -0.30432932     0.66135636
O     -2.46421322    -0.01332969     0.21790043
C     -1.27240553    -1.14504135     1.92579228
O     -2.53467715    -1.58404648     2.33057268
H      0.75185873     1.73427468    -1.20702185
H     -0.98819241     1.44721072    -1.48005354
H     -0.45032457     2.30858975    -0.03402023
H      0.69501618    -1.89582138    -0.22048290
H      1.54763938    -0.60947002    -1.22413235
H     -0.59477098    -1.99532407     1.76188743
H     -0.78385315    -0.52003837     2.69226561
H     -3.16238521    -1.13985296     1.73838237
      20
Molecule       9824 -1924.76795192   CCC(=O)C1(C)CC1
C     -0.05978834     1.55376249     0.01341183
C      0.22415219     0.05407040     0.01108282
C      0.42674975    -0.51831768    -1.38593776
O      0.35723049     0.19296015    -2.36893073
C      0.71549465    -1.99081850    -1.51487653
C      0.79599483    -2.85053424    -0.26785028
C      0.16042638    -2.62448241    -2.78782367
C      1.62173926    -2.34651562    -2.69050591
H      0.76365739     2.10723132    -0.44468453
H     -0.96023159     1.78099723    -0.56257718
H     -0.19857841     1.91831034     1.03522672
H      1.11521663    -0.18019485     0.60937435
H     -0.59055680    -0.50285697     0.49377570
H     -0.14417268    -2.84986971     0.29418801
H      1.01076877    -3.88860006    -0.53829980
H      1.59148340    -2.52070970     0.40907765
H     -0.18541475    -3.64952979    -2.71012384
H     -0.42737617    -1.97559645    -3.42607463
H      2.00807482    -1.51229062    -3.26387015
H      2.30531388    -3.17579498    -2.54429257
      19
Molecule       9825 -1801.81437407   CCC(=O)C1(C)CN1
C     -0.17122341     1.60324316     0.33428227
C     -0.34755374     0.11638570     0.63201559
C     -1.29531113    -0.58251653    -0.32751440
O     -1.80592279     0.00454340    -1.26149808
C     -1.60868321    -2.04180402    -0.08903784
C     -0.65982930    -2.88885760     0.73101008
C     -3.08265568    -2.33489381    -0.07139535
N     -2.26821638    -2.72306499    -1.21638552
H      0.52340620     2.05850817     1.04551782
H      0.21605277     1.75469426    -0.67615545
H     -1.12670704     2.13025103     0.39664898
H      0.61552577    -0.41085643     0.59746467
H     -0.71850500    -0.04551489     1.65343533
H     -0.56158463    -2.51781850     1.75602484
H     -1.03201653    -3.91494377     0.77305104
H      0.33880176    -2.91886491     0.28184824
H     -3.43845118    -3.15199803     0.55125712
H     -3.76364248    -1.49524412    -0.17862961
H     -2.39705160    -2.02274672    -1.94810501
      18
Molecule       9826 -1736.61488522   CCC(=O)C1(C)CO1
C      0.33219498     1.56239184     0.07892048
C      0.65909251     0.07296677     0.01119750
C      0.26387099    -0.56087681    -1.31172799
O     -0.35895679     0.03506984    -2.16287655
C      0.64613781    -2.01102432    -1.54120272
C     -0.26301349    -2.79182643    -2.45944151
C      2.07415162    -2.37920545    -1.41336396
O      1.14747038    -2.70377291    -0.38630514
H      0.87973556     2.12066413    -0.68547514
H     -0.73242781     1.73580746    -0.09530112
H      0.59612433     1.96960603     1.05876678
H      1.72262639    -0.11552927     0.20114780
H      0.14206464    -0.48987826     0.79992054
H     -0.34544516    -2.28294778    -3.42216377
H      0.12283904    -3.80255630    -2.60988488
H     -1.26861940    -2.86276577    -2.03372439
H      2.44299836    -3.21836002    -2.00181934
H      2.82008152    -1.62768280    -1.15896888
      18
Molecule       9827 -1738.45976306   CCC(=O)C1(O)CC1
C     -0.00062568     1.49501165     0.08966126
C      0.08367231    -0.02509981    -0.01268917
C      0.67728020    -0.50250604    -1.32807820
O      0.99547564     0.26398767    -2.21445085
C      0.86914758    -1.98567757    -1.49113993
O      0.48358574    -2.80239519    -0.42041657
C      0.79050051    -2.54417749    -2.90210236
C      2.12017305    -2.42450293    -2.22290210
H      0.99199123     1.94630576     0.01274390
H     -0.60623780     1.90892706    -0.72046446
H     -0.44365498     1.79358319     1.04384896
H      0.67441108    -0.46206473     0.80187984
H     -0.90893579    -0.48545535     0.09596236
H     -0.46543026    -2.95555861    -0.48098502
H      0.35659458    -3.53351162    -2.99530545
H      0.55454237    -1.83637927    -3.68787960
H      2.78965963    -1.63827302    -2.55003906
H      2.58163923    -3.32827558    -1.84331747
      19
Molecule       9828 -1816.32113797   CNC(=O)C1(C)CC1
C      0.02899421     1.45920494     0.00965843
N      0.17384401     0.01772148    -0.03066362
C      0.31376041    -0.66992122    -1.20181528
O      0.32565338    -0.11272059    -2.29054315
C      0.45419470    -2.16785529    -1.07728219
C      0.43288695    -2.81022146     0.29626858
C     -0.15048556    -2.93943480    -2.24013922
C      1.33519235    -2.79252814    -2.14822942
H      0.05623457     1.81578117    -1.02036603
H     -0.92341127     1.75270178     0.46583211
H      0.84430424     1.92742380     0.57301616
H      0.17058014    -0.48886128     0.83690068
H     -0.51292122    -2.62714559     0.82090020
H      0.54455134    -3.89483489     0.21062720
H      1.25448890    -2.45354403     0.92952858
H     -0.59638482    -3.90160126    -2.01206718
H     -0.66012001    -2.34972045    -2.99208098
H      1.80793823    -2.10576877    -2.83943695
H      1.92881847    -3.65195926    -1.85566146
      18
Molecule       9829 -1693.71269033   CNC(=O)C1(C)CN1
C     -0.13278253     1.44254934    -0.12096719
N     -0.17529925     0.01267111    -0.35996646
C      0.93462159    -0.71215778    -0.66264538
O      2.05213979    -0.21817481    -0.74133635
C      0.72399004    -2.19378963    -0.89989106
C     -0.57430856    -2.84883669    -0.47944160
C      1.49116184    -2.72749485    -2.06841775
N      1.93982592    -3.00314789    -0.70462059
H     -0.51426865     1.68828369     0.87605978
H      0.90952480     1.75390075    -0.19250381
H     -0.72157362     1.98965461    -0.86583957
H     -1.06343803    -0.45633737    -0.31782947
H     -1.42567010    -2.48866756    -1.06986818
H     -0.50099786    -3.92799286    -0.62969768
H     -0.78711177    -2.67706475     0.58157333
H      1.08994609    -3.58043509    -2.60995511
H      2.05492815    -2.01279086    -2.66001549
H      2.69249138    -2.34833609    -0.48836051
      17
Molecule       9830 -1630.69944447   CNC(=O)C1(C)CO1
C     -0.34796517     1.42260289     0.44638545
N     -0.26792788    -0.01286999     0.61629280
C      0.91231977    -0.67678960     0.69357408
O      2.01470208    -0.15664916     0.64577281
C      0.76359112    -2.18189997     0.86738988
C      1.80506973    -3.01231801     0.16130059
C      0.10010689    -2.66483820     2.09262593
O     -0.58968791    -2.67117859     0.83910177
H      0.67108900     1.81181275     0.46427419
H     -0.81300778     1.68711278    -0.51003491
H     -0.92429848     1.88705067     1.25408893
H     -1.09950440    -0.58334572     0.58873939
H      2.79985006    -2.66147616     0.44335784
H      1.69828425    -4.06840351     0.41946857
H      1.70712675    -2.90706375    -0.92371565
H      0.36171763    -3.64698513     2.48304820
H     -0.27086132    -1.95091494     2.82580602
      17
Molecule       9831 -1631.74048268   CNC(=O)C1(O)CC1
C      0.04653975     1.40371932     0.10324728
N      0.11920086    -0.03708673    -0.01464254
C      0.66643888    -0.65526666    -1.09376418
O      1.19624907    -0.07407666    -2.02925213
C      0.56340904    -2.16179673    -1.05328158
O      0.01487952    -2.71854331     0.11717049
C      0.19750735    -2.84354037    -2.34842928
C      1.60257373    -2.94413419    -1.82055619
H      0.48676280     1.74654180     1.04598188
H      0.60806298     1.82810898    -0.73027785
H     -0.98849204     1.76181743     0.05199876
H     -0.36632621    -0.62964361     0.64019487
H      0.73489249    -2.85526063     0.74303454
H     -0.44270463    -3.71272412    -2.25488256
H      0.02141392    -2.20371225    -3.20425629
H      2.37341298    -2.36461500    -2.31345968
H      1.91036392    -3.88923696    -1.38649198
      18
Molecule       9832 -1751.00053980   COC(=O)C1(C)CC1
C      0.24129333     1.37117501     0.09727772
O      0.34673929    -0.05675326     0.06967877
C      0.48932395    -0.59863214    -1.15845511
O      0.52685156     0.06277915    -2.17033105
C      0.59231179    -2.08836580    -1.10224397
C      0.52713306    -2.76406049     0.25203398
C     -0.00612675    -2.79445812    -2.31252782
C      1.47836486    -2.68712964    -2.18753677
H      1.13640460     1.83255474    -0.32741615
H     -0.62789381     1.70510896    -0.47497880
H      0.13392267     1.64037740     1.14823074
H     -0.41903882    -2.55324229     0.75891050
H      0.61526674    -3.84857007     0.13649165
H      1.33585565    -2.42637426     0.90666909
H     -0.47890320    -3.75252668    -2.12670140
H     -0.49243409    -2.16729698    -3.04976129
H      1.98588690    -1.98811073    -2.84109082
H      2.04557541    -3.57000987    -1.91415269
      17
Molecule       9833 -1627.28391043   COC(=O)C1(C)CN1
C     -0.31893034     1.39864857    -0.42648884
O     -0.36511544    -0.02557889    -0.58977041
C      0.80982550    -0.61014745    -0.87622084
O      1.85121799    -0.00332790    -0.98769302
C      0.68159192    -2.09738332    -1.03621184
C     -0.57745203    -2.77576524    -0.54840046
C      1.44425411    -2.63690521    -2.20934927
N      1.94642103    -2.83432385    -0.85341057
H      0.36511197     1.67003843     0.38105645
H      0.01658523     1.88027500    -1.34824115
H     -1.33758706     1.70155659    -0.18514725
H     -1.45666608    -2.40629373    -1.08259420
H     -0.49368052    -3.85367589    -0.70433196
H     -0.73253237    -2.59750326     0.51988051
H      1.06342988    -3.52807642    -2.70099442
H      1.95137451    -1.92362694    -2.85204135
H      2.68054821    -2.14817277    -0.68033260
      16
Molecule       9834 -1559.96594962   COC(=O)C1(C)CO1
C     -0.09414582     1.34615456     0.29927192
O     -0.23404890    -0.07167907     0.46538494
C     -1.18537014    -0.64583298    -0.29416404
O     -1.88524815    -0.04424494    -1.06703720
C     -1.26512800    -2.13868776    -0.04553920
C     -0.29623240    -2.76879603     0.92490437
C     -2.58047410    -2.75033045    -0.32569268
O     -1.51190945    -2.87132805    -1.25335270
H      0.69853636     1.64801480     0.98348320
H      0.17554305     1.58518803    -0.73221315
H     -1.02967446     1.85489910     0.54436791
H     -0.40973338    -2.33991622     1.92418446
H     -0.47620899    -3.84511010     0.97654877
H      0.73618501    -2.60292237     0.60582795
H     -2.85042714    -3.66144235     0.20704666
H     -3.40002965    -2.11157575    -0.64598195
      17
Molecule       9835 -1625.69882151   COC(=O)C1(N)CC1
C     -0.07817974     1.35584877    -0.00127997
O      0.00692744    -0.07368411    -0.03570652
C      0.60101399    -0.58554841    -1.13040337
O      1.02437619     0.09085466    -2.03837970
C      0.62310170    -2.08164451    -1.10434917
N      0.28708345    -2.69164076     0.15949593
C      0.26477441    -2.72070946    -2.45176397
C      1.68386480    -2.72684390    -1.95918646
H      0.91922098     1.80085787    -0.03534012
H     -0.65695017     1.72922229    -0.84999212
H     -0.57366263     1.60050997     0.93830370
H     -0.65080061    -2.42171149     0.43982421
H      0.29418307    -3.70214475     0.06742227
H     -0.30324104    -3.64383215    -2.40266004
H      0.01822289    -2.06167536    -3.27594610
H      2.38921818    -2.06426783    -2.44544067
H      2.10017057    -3.65654880    -1.58548278
      16
Molecule       9836 -1562.98929024   COC(=O)C1(O)CC1
C     -0.00552105     1.32915089    -0.06106394
O      0.01977397    -0.10165688     0.02885946
C      0.67547436    -0.60066434     1.09961011
O      1.21612712     0.08318371     1.93414482
C      0.68139609    -2.09543050     1.07446871
O     -0.15249575    -2.72604225     0.15396791
C      2.01692393    -2.74694082     1.42395856
C      0.86392993    -2.80569285     2.38622523
H      1.00962259     1.72781729    -0.12980140
H     -0.57085666     1.56035276    -0.96369617
H     -0.49299590     1.75803985     0.81748621
H     -0.09665885    -2.23152126    -0.67106518
H      2.24990589    -3.64117184     0.85795880
H      2.84925416    -2.09471573     1.65992712
H      0.90834316    -2.18934237     3.27562982
H      0.32702655    -3.74253403     2.47783815
      16
Molecule       9837 -1551.66776440   OCC(=O)C1(O)CC1
O      0.13495415     1.31723206    -0.01986379
C      0.06135815    -0.07538006    -0.06527019
C     -1.38058129    -0.54670464     0.05462380
O     -2.26930291     0.27709331     0.17396851
C     -1.64873597    -2.01240066     0.00783799
O     -0.53028286    -2.84082658    -0.13352413
C     -2.86776768    -2.52787241     0.75586729
C     -2.89414622    -2.45021371    -0.73810159
H     -0.78446521     1.61399334     0.08054502
H      0.48072039    -0.48024012    -0.99940725
H      0.64746328    -0.53592824     0.74809855
H     -0.15214158    -2.99848766     0.73847682
H     -2.75954860    -3.50592108     1.21118279
H     -3.43509469    -1.79516625     1.31756886
H     -3.48296639    -1.66708652    -1.20009679
H     -2.78794584    -3.37088873    -1.29911687
      22
Molecule       9838 -2031.14084706   CC(CO)C1(C)CC1
C      0.31356767     1.30573303     0.53810807
C     -0.04237134    -0.08797551     0.00448601
C     -1.55597361    -0.18955326    -0.22868476
O     -2.21080600    -0.04332482     1.02574399
C      0.72423216    -0.53128531    -1.25110199
C      0.76276320    -2.03855837    -1.45183381
C      0.66286022     0.31854238    -2.50249235
C      1.94948105     0.21991507    -1.72028631
H      1.34659501     1.34951987     0.89301519
H      0.18397166     2.08063088    -0.22695212
H     -0.34556106     1.55156350     1.37342770
H      0.19109301    -0.81118758     0.79829242
H     -1.86963776     0.59686394    -0.93377135
H     -1.80772310    -1.15761421    -0.68570690
H     -3.15920741    -0.03147986     0.86989845
H     -0.24044446    -2.47238281    -1.52535916
H      1.29862365    -2.29967547    -2.36976671
H      1.27455471    -2.53094894    -0.61643740
H      0.59616838    -0.18477725    -3.46153425
H      0.12693025     1.26120193    -2.46385683
H      2.27596811     1.09761673    -1.17623670
H      2.76196595    -0.36359663    -2.14089614
      20
Molecule       9839 -1847.84407615   CC(CO)C1(C)CO1
C      0.28525057     1.67719401    -0.13469847
C      0.12729574     0.15805874     0.00793356
C      0.61045799    -0.57924655    -1.25360507
O     -0.12310995    -0.21270563    -2.41346642
C      0.79627631    -0.39829561     1.26109890
C      2.30109496    -0.27521319     1.38785384
C     -0.01039797    -0.53972969     2.48348974
O      0.27634114    -1.67854588     1.66800747
H      1.33894782     1.96358550    -0.22082438
H     -0.22134911     2.01598972    -1.04140366
H     -0.13963156     2.20718986     0.72353131
H     -0.94257054    -0.07189476     0.11300944
H      1.65045665    -0.31567788    -1.47515420
H      0.57100085    -1.66423914    -1.08013500
H     -1.02121369    -0.54272874    -2.30740605
H      2.61653350     0.77271317     1.38021233
H      2.63697019    -0.73032359     2.32256505
H      2.81089634    -0.78577482     0.56464192
H      0.47759613    -0.52871204     3.45767888
H     -1.05121872    -0.21683500     2.48760303
      20
Molecule       9840 -1845.92828974   CC(CO)C1(O)CC1
C     -0.44756922     1.41251680    -0.01934801
C      0.02986108    -0.04331540     0.01830059
C      0.99879744    -0.32049772    -1.14626655
O      0.42650828    -0.08546731    -2.42352278
C      0.65329658    -0.49432174     1.33856383
O      0.77621355    -1.89756588     1.43694926
C      1.71400991     0.31360808     2.04836539
C      0.33223105     0.15215568     2.65225624
H      0.35930311     2.11144224     0.22859504
H     -0.78675042     1.65392784    -1.02945267
H     -1.27588216     1.58793277     0.67190425
H     -0.84421149    -0.69610780    -0.12827024
H      1.86015586     0.35393635    -1.08016403
H      1.38144977    -1.35082026    -1.07931773
H     -0.30215826    -0.70482892    -2.53571451
H      1.56492078    -2.16477088     0.95414738
H      2.52682037    -0.23989780     2.50559780
H      1.99199956     1.28568596     1.65591434
H     -0.32078453     1.01576589     2.67533668
H      0.23391222    -0.52113320     3.49551880
      20
Molecule       9841 -1849.02316644   CC1(CC1)C(O)CO
C     -0.04323497     1.52765541     0.33583854
C     -0.01973118     0.03700379     0.04334431
C      1.29067061    -0.57856690    -0.39400886
C      0.75598602    -0.84655780     0.99098595
C     -1.27903267    -0.56525537    -0.55936472
O     -2.41130930    -0.49029655     0.32007871
C     -1.67918051     0.01281658    -1.92114868
O     -2.84714358    -0.61818011    -2.40272003
H      0.89324783     1.84015587     0.80708091
H     -0.17116903     2.12811920    -0.57086604
H     -0.84871417     1.79392310     1.03248330
H      1.26352002    -1.38680301    -1.11767414
H      2.14960002     0.07599879    -0.49730291
H      1.25475354    -0.37469892     1.83092130
H      0.35942232    -1.83242763     1.20774362
H     -1.12275193    -1.64171394    -0.69479024
H     -2.53731999     0.43467631     0.56072635
H     -1.82426155     1.10425602    -1.83507672
H     -0.88262086    -0.15440206    -2.65400124
H     -3.41837338    -0.71228892    -1.62888962
      19
Molecule       9842 -1725.49039735   CC1(CN1)C(O)CO
C     -0.07555131     1.48045945     0.14858983
C      0.08190110    -0.02567773     0.08729954
C      0.86629254    -0.60564550    -1.04196560
N      1.41063808    -0.61006709     0.32838470
C     -1.09306095    -0.78768137     0.68630305
O     -2.26643933    -0.61335177    -0.12451831
C     -0.87631565    -2.28111472     0.94319018
O     -2.05921870    -2.85447127     1.46251882
H      0.72987410     1.98854838    -0.39142443
H     -1.03087881     1.78299623    -0.28990888
H     -0.06274936     1.82801827     1.18830722
H      0.64323005    -1.59018252    -1.44366274
H      1.28198679     0.08883746    -1.76781723
H      2.10155818     0.12923475     0.43334190
H     -1.36381153    -0.32673779     1.64434155
H     -2.03010975    -0.87253394    -1.02365687
H     -0.56897689    -2.78436687     0.00993176
H     -0.07686412    -2.42949642     1.67181609
H     -2.77878349    -2.46613302     0.94786379
      18
Molecule       9843 -1666.14180679   CC1(CO1)C(O)CO
C      0.12506673     1.54140668    -0.17633093
C     -0.02775307     0.04139869    -0.07836253
C      1.07233259    -0.83690768    -0.49732788
O      0.81315560    -0.60364706     0.90013829
C     -1.44941069    -0.52215177    -0.08468577
O     -1.43494787    -1.91202165     0.22139139
C     -2.38935093     0.18386371     0.90558257
O     -3.63442549    -0.47539382     0.94886311
H      1.18170761     1.81596112    -0.21451424
H     -0.36467579     1.91949694    -1.08016116
H     -0.32359695     2.04276646     0.68614912
H      0.85576634    -1.84474232    -0.84142769
H      1.99426448    -0.39434776    -0.86980674
H     -1.87332136    -0.43532729    -1.09271374
H     -0.77793653    -2.00751171     0.92824446
H     -1.90699795     0.21227889     1.89895822
H     -2.57915696     1.21715653     0.59784887
H     -3.41969560    -1.41780981     0.95469733
      24
Molecule       9844 -2220.96120642   CCC(C)C1(C)CC1
C     -0.18419446     1.59625058    -0.17809508
C     -0.09506389     0.06653081    -0.14720504
C      0.87455211    -0.53599148    -1.18387979
C      2.33793662    -0.15495390    -0.90681545
C      0.69785192    -2.05226157    -1.31538732
C      0.99542792    -2.89013454    -0.08320768
C     -0.41044818    -2.53582532    -2.22094519
C      1.03210327    -2.66266086    -2.65605148
H      0.76955500     2.06827540     0.07730545
H     -0.47571074     1.95520041    -1.17194512
H     -0.92986819     1.95928930     0.53636942
H      0.19982284    -0.25673791     0.85949111
H     -1.09350810    -0.35291504    -0.32254067
H      0.60526545    -0.10886310    -2.16132292
H      2.48971604     0.92632098    -0.97078958
H      2.65243926    -0.47061535     0.09416644
H      3.00785132    -0.62739099    -1.63221971
H      0.33957516    -2.62886399     0.75444425
H      0.84627752    -3.95354042    -0.29519417
H      2.03093308    -2.76569571     0.25196856
H     -0.94339031    -3.44053583    -1.94668759
H     -1.02733093    -1.79573812    -2.72098246
H      1.38267233    -2.00622768    -3.44618611
H      1.47542033    -3.65295787    -2.67653270
      22
Molecule       9845 -2034.43401676   CCC(C)C1(C)CO1
C      0.19220346     1.45387323    -0.24377344
C     -0.04771961    -0.05438868    -0.36489817
C     -1.44335259    -0.52695998     0.10561302
C     -2.55529589     0.02836234    -0.79371403
C     -1.45661722    -2.05736123     0.21253752
C     -0.71646656    -2.64212272     1.40089342
C     -2.50944433    -2.88527810    -0.40125646
O     -1.23145236    -2.75255841    -1.02815732
H      1.21741454     1.70565688    -0.53301043
H     -0.47713599     2.03457326    -0.88539853
H      0.04564688     1.79803498     0.78668102
H      0.09053381    -0.37694227    -1.40361219
H      0.72360743    -0.57269386     0.21525791
H     -1.60319350    -0.14262625     1.12350827
H     -3.54818703    -0.20386604    -0.39784866
H     -2.48590996     1.11570670    -0.87672394
H     -2.47914076    -0.38981294    -1.80314784
H     -1.20458771    -2.35029840     2.33732140
H     -0.70403999    -3.73302662     1.34059193
H      0.32055769    -2.29633073     1.44336057
H     -2.72074583    -3.86807542     0.02080677
H     -3.33989509    -2.43281692    -0.93656949
      22
Molecule       9846 -2033.97405232   CCC(C)C1(O)CC1
C     -0.17088239     1.53477225    -0.07590379
C     -0.08492717     0.00707232    -0.14471712
C      0.87069876    -0.53082875    -1.22851133
C      2.33783882    -0.15263242    -0.97425019
C      0.72561492    -2.03818478    -1.36839140
O      1.08640977    -2.66753769    -0.16175814
C     -0.39202370    -2.61257870    -2.19649475
C      1.05186432    -2.70530962    -2.67644956
H      0.78434127     1.98888788     0.20494756
H     -0.46879411     1.96087931    -1.04129476
H     -0.91178303     1.84959416     0.66594137
H      0.22254654    -0.39548367     0.82688041
H     -1.08592671    -0.39854684    -0.33775340
H      0.56482778    -0.09970440    -2.19226483
H      2.68174112    -0.57145350    -0.02424774
H      2.98295812    -0.54650101    -1.76620665
H      2.47378165     0.93176110    -0.94279627
H      1.02738578    -3.62035368    -0.27721285
H     -0.86417869    -3.52599544    -1.84693967
H     -1.06683258    -1.93755216    -2.71311174
H      1.35864392    -2.09196793    -3.51759849
H      1.53015921    -3.68002818    -2.64481992
      22
Molecule       9847 -2036.18602320   CCC(O)C1(C)CC1
C     -0.05653326     1.60807734    -0.15761621
C     -0.11740654     0.07837077    -0.16188894
C      0.84893919    -0.55414503    -1.17404048
O      2.20241255    -0.19150602    -0.89636479
C      0.68462830    -2.06584826    -1.31300310
C      0.95971991    -2.89080828    -0.06886117
C     -0.38729592    -2.54650006    -2.26280461
C      1.06972954    -2.66132707    -2.64395998
H      0.96312733     1.95218668     0.03496757
H     -0.36512290     2.01577509    -1.12678687
H     -0.71494239     2.03077391     0.60729209
H      0.11508709    -0.30227496     0.84247974
H     -1.13496954    -0.26215663    -0.38858029
H      0.65224528    -0.10840789    -2.15801026
H      2.40597028    -0.48414264    -0.00154278
H      0.26610968    -2.65516402     0.74576288
H      0.86164820    -3.95923528    -0.28317402
H      1.98124636    -2.73148769     0.29788746
H     -0.92611376    -3.45348654    -2.00898954
H     -0.99189491    -1.80502927    -2.77580571
H      1.45509918    -1.99438603    -3.40775808
H      1.51950913    -3.64865963    -2.65127076
      21
Molecule       9848 -1912.52775221   CCC(O)C1(C)CN1
C      0.01782954     1.54850493    -0.16889332
C     -0.00896726     0.01638397    -0.18096476
C     -1.39588663    -0.57066618     0.11357306
O     -2.36137891    -0.09644983    -0.82696347
C     -1.40754532    -2.10500357     0.18351493
C     -0.44982019    -2.72497136     1.18133903
C     -2.68953464    -2.79558454    -0.10011109
N     -1.57025079    -2.86784225    -1.06729336
H      1.01805089     1.92438237    -0.40313112
H     -0.68062551     1.97282015    -0.89609275
H     -0.26467031     1.93544515     0.81604264
H      0.33366105    -0.36505813    -1.15460126
H      0.70405928    -0.36365042     0.55680423
H     -1.73187270    -0.19530839     1.09123112
H     -1.90695904     0.09942329    -1.65213527
H     -0.58922115    -2.29355835     2.17979368
H     -0.62283239    -3.80154745     1.24818447
H      0.59476035    -2.57854923     0.88969301
H     -2.91667129    -3.73055376     0.40511114
H     -3.54616498    -2.18653039    -0.36731248
H     -1.78352495    -2.21827908    -1.82227583
      20
Molecule       9849 -1853.03169693   CCC(O)C1(C)CO1
C      0.14240659     1.54570749     0.15517664
C      0.08214455     0.01992804     0.05366252
C      0.60401635    -0.50113766    -1.29659869
O      1.91416329    -0.02360436    -1.55454676
C      0.58143582    -2.03344847    -1.38950954
C     -0.69786526    -2.74719555    -1.01682248
C      1.53724177    -2.68880092    -2.29257147
O      1.78885280    -2.63214672    -0.87583672
H      1.16242559     1.90138907    -0.00668717
H     -0.49769580     2.01631746    -0.59987498
H     -0.19457034     1.88793891     1.13818962
H      0.67826979    -0.43559519     0.85602078
H     -0.94983670    -0.31902015     0.20004885
H     -0.02729181    -0.09863900    -2.10098320
H      2.49908625    -0.59640327    -1.03766213
H     -1.53731279    -2.36732963    -1.60958647
H     -0.60369636    -3.82003111    -1.20054695
H     -0.93919954    -2.60467246     0.04003446
H      1.31123383    -3.68243978    -2.67587164
H      2.20373434    -2.08300919    -2.90001481
      20
Molecule       9850 -1852.02768178   CCC(O)C1(O)CC1
C     -0.07086249     1.58479841    -0.05888251
C     -0.16651794     0.06414972    -0.19735711
C      0.84097108    -0.50337416    -1.21160061
O      2.17501091    -0.15874751    -0.86069379
C      0.73191522    -2.01242780    -1.35751805
O      1.17532675    -2.69709152    -0.20395425
C     -0.35107930    -2.64278026    -2.18887809
C      1.09701415    -2.67740494    -2.64522948
H      0.94694961     1.87666209     0.21098989
H     -0.32182741     2.08197501    -1.00271672
H     -0.75598220     1.95913858     0.70770286
H      0.01839219    -0.40264944     0.78048207
H     -1.17961294    -0.22897197    -0.50158578
H      0.65234666    -0.04166061    -2.18978115
H      2.45613779    -0.83121040    -0.22648254
H      0.47585291    -2.65058356     0.45739054
H     -0.77777401    -3.57092691    -1.82452887
H     -1.04761892    -1.99684873    -2.71336934
H      1.39673170    -2.05213600    -3.47861064
H      1.61542523    -3.62604303    -2.57114023
      22
Molecule       9851 -2029.97744451   COC(C)C1(C)CC1
C      0.01131269     1.49091220    -0.22354484
O     -0.16108158     0.09483887    -0.22297737
C      0.68993860    -0.61659669    -1.11593053
C      2.08382845    -0.79549206    -0.50182410
C      0.01960546    -1.94789968    -1.45402404
C      0.76920304    -2.78836288    -2.47163834
C     -0.73754785    -2.66566308    -0.36337336
C     -1.48783857    -1.99772552    -1.49377091
H      1.00361424     1.79774408     0.13865936
H     -0.13391723     1.91801864    -1.22827705
H     -0.74337751     1.90838907     0.44812033
H      0.78337061    -0.03640248    -2.05142462
H      2.02279020    -1.41943943     0.39484069
H      2.77176860    -1.26719112    -1.20879332
H      2.51584050     0.16959858    -0.22195778
H      1.74072329    -3.12673243    -2.09616087
H      0.19148658    -3.68049068    -2.73121188
H      0.94551610    -2.22876273    -3.39881470
H     -0.69168398    -3.74963725    -0.33975747
H     -0.79284992    -2.19060431     0.60890391
H     -2.02888832    -1.09140183    -1.25385621
H     -1.95136834    -2.62540552    -2.24792815
      21
Molecule       9852 -1905.84540388   COC(C)C1(C)CN1
C      0.14563759     1.29729263    -0.28763928
O      0.05149510    -0.08073226    -0.01361812
C     -1.27191033    -0.57803054     0.13497248
C     -2.03685276    -0.60363412    -1.19424439
C     -1.14828808    -1.95628389     0.77305880
C     -0.37453402    -2.99316865    -0.01299674
C     -1.14815576    -2.00835196     2.25570938
N     -2.32768131    -2.47087243     1.49439794
H      1.20546018     1.56078141    -0.24310359
H     -0.23521338     1.56180187    -1.28457103
H     -0.39841177     1.89789409     0.45895255
H     -1.82104163     0.07006356     0.84247257
H     -1.47258200    -1.15173090    -1.95351476
H     -3.00767445    -1.09214002    -1.06450853
H     -2.22123729     0.40671161    -1.56919607
H      0.63489506    -2.63080765    -0.22571414
H     -0.30756739    -3.92330614     0.55628888
H     -0.86603764    -3.22176210    -0.96422306
H     -0.60140059    -2.79449184     2.76914904
H     -1.21434858    -1.07241657     2.80477762
H     -3.05541947    -1.75959018     1.53261372
      20
Molecule       9853 -1844.15620300   COC(C)C1(C)CO1
C      0.18330663     1.28206310     0.34434845
O      0.03920614    -0.09825914     0.10348282
C      0.50084551    -0.53438232    -1.16797220
C      2.02823511    -0.53427760    -1.28298556
C     -0.09293305    -1.92306594    -1.38111859
C      0.23108111    -2.97633417    -0.34673833
C     -1.31174721    -2.03912363    -2.19222768
O     -0.02872522    -2.35034359    -2.74913193
H      1.23505218     1.59201961     0.42418380
H     -0.29394103     1.88321290    -0.44571033
H     -0.31240981     1.49514918     1.29483095
H      0.09221681     0.12269700    -1.95304401
H      2.32201710    -0.99107408    -2.23230181
H      2.42938827     0.48259958    -1.26128031
H      2.48284016    -1.09711387    -0.46274172
H     -0.07474917    -2.63270613     0.64475210
H     -0.28609217    -3.91030794    -0.57894141
H      1.30536769    -3.18396582    -0.31934647
H     -1.97453258    -2.89139305    -2.04815024
H     -1.78952694    -1.14420503    -2.58884993
      20
Molecule       9854 -1843.82236796   COC(C)C1(O)CC1
C      0.03083933     1.48166411    -0.13085089
O     -0.16076220     0.08817141    -0.19910258
C      0.66941591    -0.58491737    -1.13470703
C      2.08494010    -0.79386074    -0.58502869
C     -0.00486898    -1.90932965    -1.48135756
O      0.69330146    -2.63407661    -2.46320648
C     -0.75950016    -2.68208572    -0.43192412
C     -1.49411437    -2.00165817    -1.57434372
H      1.02771317     1.75410934     0.24495070
H     -0.10911765     1.95866148    -1.11318409
H     -0.71752118     1.87501459     0.56182572
H      0.72934883     0.00624274    -2.06398464
H      2.71118852    -1.29882347    -1.32637389
H      2.56646267     0.15924292    -0.34990002
H      2.05273742    -1.39759873     0.32763811
H      1.41604228    -3.10078369    -2.03059821
H     -0.67796295    -3.76326944    -0.46332687
H     -0.85092689    -2.24603319     0.55559241
H     -2.07309603    -1.11714427    -1.34110964
H     -1.88466995    -2.63188008    -2.36470552
      18
Molecule       9855 -1663.82817938   OCC(O)C1(O)CC1
O     -0.05288825     1.45574472     0.04207354
C     -0.08575352     0.08040895     0.36029419
C     -1.40135143    -0.55064242    -0.11288366
O     -1.59751835    -0.22264811    -1.49115927
C     -1.43945681    -2.05436872     0.08505591
O     -0.56825469    -2.72091774    -0.80687778
C     -1.55676193    -2.62818771     1.46757628
C     -2.70638194    -2.75422446     0.48651989
H     -0.43055718     1.51699042    -0.84536921
H      0.75608929    -0.46622639    -0.09761715
H      0.01296525    -0.01125966     1.44693597
H     -2.23359485    -0.08100862     0.42233291
H     -0.95988988    -0.76638154    -1.97351423
H     -1.10397828    -3.10076814    -1.51037899
H     -0.97427355    -3.51870238     1.67152104
H     -1.66453566    -1.94856058     2.30605279
H     -3.59840086    -2.15787119     0.64401569
H     -2.88869968    -3.73760276     0.06459460
      20
Molecule       9856 -1945.86419275   CC#CCC1(C)CC1
C      0.10893846     1.45384103    -0.31129009
C      0.04295519     0.01849334    -0.07351796
C     -0.00111779    -1.16898858     0.12276205
C     -0.07569249    -2.61029979     0.35578439
C     -1.46337613    -3.20337167     0.10364279
C     -2.55451355    -2.67411077     1.01215591
C     -1.81702782    -3.55694092    -1.31817582
C     -1.51756791    -4.65138909    -0.31774239
H      1.04210930     1.73215338    -0.81387749
H     -0.71908394     1.79182184    -0.94444701
H      0.05861770     2.01828851     0.62661054
H      0.65507235    -3.12078946    -0.28469361
H      0.22610299    -2.82919239     1.39011983
H     -2.65223020    -1.58818868     0.91223289
H     -3.52158364    -3.12631823     0.77186108
H     -2.33471946    -2.89503900     2.06378974
H     -2.84515969    -3.42377390    -1.63783117
H     -1.08458787    -3.35876243    -2.09370559
H     -0.58382967    -5.19509032    -0.42028756
H     -2.34333958    -5.25643456     0.04176437
      19
Molecule       9857 -1822.07539980   CC#CCC1(C)CN1
C      0.09005101     1.43488841     0.31656598
C      0.03724322     0.00159005     0.06495310
C     -0.00009864    -1.18377701    -0.14382913
C     -0.06452711    -2.62376017    -0.38623456
C     -1.44479365    -3.22637039    -0.11597780
C     -2.55104818    -2.74279662    -1.02825622
C     -1.48463864    -4.60034568     0.44704027
N     -1.84290809    -3.43798419     1.28499928
H      0.92129706     1.69234559     0.98236039
H      0.22393175     1.99918911    -0.61301888
H     -0.83285633     1.78932080     0.78874587
H      0.22032396    -2.83467425    -1.42647648
H      0.67891243    -3.13603746     0.23912849
H     -2.35239039    -3.02596702    -2.06830242
H     -3.50785377    -3.17390563    -0.72535810
H     -2.63600965    -1.65252042    -0.98325503
H     -2.31277462    -5.26238297     0.20802496
H     -0.54177666    -5.10967521     0.63216462
H     -1.07233887    -3.20564241     1.90752121
      18
Molecule       9858 -1759.75178685   CC#CCC1(C)CO1
C      0.09409708     1.45530744     0.26687036
C      0.04561047     0.01622260     0.04999050
C      0.01432446    -1.17481296    -0.12309904
C     -0.04099545    -2.61918950    -0.33044537
C     -1.43723491    -3.21225717    -0.13822325
C     -2.53920929    -2.62894532    -0.99200624
C     -1.54349413    -4.58714603     0.37025428
O     -1.79002637    -3.46775221     1.22603937
H      1.08787212     1.77276751     0.60175586
H     -0.13727124     2.00724838    -0.65093456
H     -0.62643438     1.76627436     1.03135833
H      0.30496027    -2.86156298    -1.34503854
H      0.64301293    -3.12200232     0.36292873
H     -2.32814718    -2.78146479    -2.05620712
H     -3.49553783    -3.09987218    -0.75330128
H     -2.62429871    -1.55278848    -0.81661294
H     -2.41706819    -5.18827725     0.12034304
H     -0.64180560    -5.15718567     0.59369198
      18
Molecule       9859 -1760.34227326   CC#CCC1(O)CC1
C     -0.01853488     1.44756544    -0.21414550
C     -0.00966997     0.00075318    -0.04555822
C      0.02979459    -1.19623487     0.08803797
C      0.00386889    -2.64815192     0.26108233
C     -1.40144501    -3.20835789     0.06331412
O     -2.35016950    -2.66368290     0.93581255
C     -1.85971280    -3.61115116    -1.31549177
C     -1.59300777    -4.65721707    -0.24413590
H      0.94226929     1.80538112    -0.60040168
H     -0.79514073     1.76335854    -0.91947424
H     -0.20443970     1.96072704     0.73578441
H      0.69505727    -3.12784938    -0.44219369
H      0.34793851    -2.90587434     1.27127804
H     -2.33751447    -1.70778534     0.79712207
H     -2.89600911    -3.41059482    -1.56178979
H     -1.16623778    -3.53063160    -2.14589510
H     -0.71682281    -5.28927447    -0.34225275
H     -2.45244960    -5.13660951     0.20987655
      16
Molecule       9860 -1669.77320409   CC1(CC1)C#CC#C
C     -0.04142071     1.50961996     0.00519705
C      0.00655324    -0.01248906    -0.00206200
C      1.35411466    -0.69195421    -0.22422717
C      0.73119370    -0.71813108     1.13982947
C     -1.15342674    -0.65837248    -0.54412046
C     -2.14666977    -1.17621428    -1.00760387
C     -3.25511552    -1.76954079    -1.52541628
C     -4.24060844    -2.29490560    -1.98654991
H      0.87933119     1.91682267     0.43383424
H     -0.14915277     1.90230393    -1.01038564
H     -0.88532236     1.87143976     0.60028322
H      1.36405966    -1.60882550    -0.80094743
H      2.20271402    -0.03811891    -0.39430938
H      1.14902927    -0.08242443     1.91303096
H      0.31526609    -1.65289601     1.49560600
H     -5.10571255    -2.75855437    -2.39055568
      15
Molecule       9861 -1583.55026550   CC1(CC1)C#CC#N
C     -0.04504199     1.51332721     0.00303149
C      0.00464834    -0.00878001    -0.00309864
C      1.34956069    -0.69686052    -0.22604095
C      0.72857075    -0.72263198     1.13631771
C     -1.15245084    -0.65514309    -0.54272008
C     -2.14169778    -1.17942435    -1.00347757
C     -3.25142369    -1.77979682    -1.52054283
N     -4.19729600    -2.29223689    -1.96128009
H      0.87705813     1.91696403     0.43097236
H     -0.15202143     1.90634004    -1.01222009
H     -0.88692297     1.87584424     0.60006844
H      1.35579850    -1.61256813    -0.80460751
H      2.19631582    -0.04218680    -0.40019870
H      1.14324771    -0.08585629     1.90993258
H      0.30917903    -1.65601768     1.49156321
      15
Molecule       9862 -1543.12610551   CC1(CN1)C#CC#C
C     -0.05093308     1.49810722     0.01541776
C      0.00255314    -0.02061662    -0.02339800
C      0.74736248    -0.68762079    -1.13854572
N      1.30205306    -0.70050560     0.21835000
C     -1.14269424    -0.68157850     0.54654011
C     -2.13356468    -1.19618143     1.01493777
C     -3.24078207    -1.78536385     1.54084649
C     -4.22560709    -2.30626135     2.00732963
H      0.83016723     1.92387569    -0.47548202
H     -0.94264483     1.87008660    -0.49773191
H     -0.08261263     1.85810975     1.04838311
H      0.41192086    -1.65328024    -1.50312437
H      1.19130191    -0.03927210    -1.89017127
H      2.02754783     0.00836632     0.30636444
H     -5.08889441    -2.76713982     2.41873201
      14
Molecule       9863 -1456.30201285   CC1(CN1)C#CC#N
C     -0.05075417     1.50489955     0.01525198
C      0.00062276    -0.01346469    -0.02225434
C      0.74214709    -0.69401596    -1.13327432
N      1.28860456    -0.70883447     0.22436929
C     -1.14631937    -0.67277668     0.54532636
C     -2.13410972    -1.19244942     1.00960434
C     -3.24493462    -1.78712900     1.53335873
N     -4.19321000    -2.29064048     1.97787993
H      0.83286334     1.92416099    -0.47569350
H     -0.93950425     1.87919016    -0.50104421
H     -0.08129761     1.86725469     1.04719576
H      0.39788485    -1.65646429    -1.49785916
H      1.19068749    -0.04822595    -1.88400212
H      2.02260291    -0.01002605     0.32081950
      14
Molecule       9864 -1480.31931026   CC1(CO1)C#CC#C
C     -0.02799164     1.50653133     0.02034085
C     -0.01597978    -0.00651101    -0.05714550
C      0.77167347    -0.69920245    -1.10185331
O      1.25154951    -0.62916986     0.23534409
C     -1.16780085    -0.67442406     0.49631060
C     -2.15311457    -1.19393000     0.97082250
C     -3.25500722    -1.79062693     1.49878332
C     -4.23443375    -2.31933801     1.96729083
H      0.88904880     1.90835210    -0.41708061
H     -0.88986165     1.91224704    -0.51745033
H     -0.09125661     1.83242490     1.06235312
H      0.46168076    -1.68570212    -1.44076151
H      1.31206497    -0.09616778    -1.83106534
H     -5.09387869    -2.78653487     2.37990793
      13
Molecule       9865 -1392.60854672   CC1(CO1)C#CC#N
C     -0.02853488     1.51215536     0.02175158
C     -0.01685168    -0.00005800    -0.05613539
C      0.76468725    -0.70585062    -1.09776963
O      1.23783593    -0.63657332     0.24161842
C     -1.17259019    -0.66711214     0.49418199
C     -2.15474642    -1.19168092     0.96398569
C     -3.26199093    -1.79375689     1.48787743
N     -4.20644412    -2.30455774     1.93147021
H      0.88919532     1.90954499    -0.41750581
H     -0.88922014     1.91943301    -0.51653446
H     -0.08866744     1.83937766     1.06335588
H      0.44729675    -1.69016400    -1.43539175
H      1.31057926    -0.10615032    -1.82482683
      14
Molecule       9866 -1480.94305467   OC1(CC1)C#CC#C
O     -0.05263972     1.37299199    -0.07784241
C     -0.00350615    -0.02789139    -0.01792728
C     -0.47545963    -0.69387127     1.26948134
C     -1.36037075    -0.68479291     0.05198844
C      1.05285034    -0.64514035    -0.76924933
C      1.97663102    -1.12494258    -1.39007486
C      3.00262946    -1.68099412    -2.08709529
C      3.91685002    -2.17203619    -2.70549585
H      0.77460428     1.71161229     0.28361224
H     -0.00430663    -1.62330839     1.56643035
H     -0.72389296    -0.01348577     2.07600773
H     -2.19848861     0.00227120     0.04198696
H     -1.50524108    -1.60697514    -0.49690017
H      4.71684790    -2.60752755    -3.25089975
      13
Molecule       9867 -1393.93510174   OC1(CC1)C#CC#N
O     -0.04944064     1.37482562    -0.07408926
C     -0.00145019    -0.02184998    -0.01017736
C     -0.47778498    -0.69949511     1.27070041
C     -1.35475018    -0.69182531     0.05085810
C      1.05604919    -0.63826811    -0.75959948
C      1.97504279    -1.12465151    -1.37874689
C      3.00375888    -1.68541419    -2.07681921
N      3.88156069    -2.16472149    -2.66894357
H      0.74483454     1.72332489     0.34772529
H     -0.00063644    -1.62617178     1.56658570
H     -0.72966666    -0.02131401     2.07789166
H     -2.19396329    -0.00649333     0.03316291
H     -1.48992522    -1.61254196    -0.50290085
      16
Molecule       9868 -1637.89446804   CC1(CC1)C#CC=O
C     -0.04111341     1.51782945     0.00432442
C      0.00353463    -0.00308277    -0.00339250
C      1.34971461    -0.69326443    -0.22603945
C      0.73174914    -0.71829051     1.13521458
C     -1.14961126    -0.65947886    -0.53886022
C     -2.12733391    -1.21125927    -0.99274697
C     -3.29753697    -1.83926888    -1.53557085
O     -3.45951539    -3.03628346    -1.63226616
H      0.88074612     1.92496041     0.43019673
H     -0.15008248     1.91184341    -1.01066473
H     -0.88206407     1.88216419     0.60213889
H      1.35234220    -1.60741459    -0.80675509
H      2.19676062    -0.03893136    -0.40057370
H      1.14895019    -0.08130339     1.90741151
H      0.30909208    -1.64965443     1.49134234
H     -4.07574959    -1.12423954    -1.87458978
      15
Molecule       9869 -1510.79870019   CC1(CN1)C#CC=O
C     -0.32184850     1.41917165    -0.27931020
C      0.01309345    -0.04047723    -0.02491649
C      0.97492560    -0.73743090    -0.94128520
N      1.38443775    -0.40342840     0.42252707
C     -1.03880054    -0.81591818     0.57698768
C     -1.96187036    -1.43162294     1.05688680
C     -3.02168417    -2.20258789     1.64864242
O     -4.18621017    -1.87190660     1.66536631
H      0.50986406     1.92005003    -0.78500122
H     -1.21170016     1.51025267    -0.90879414
H     -0.52141392     1.94040254     0.66188417
H      0.85446957    -1.79819690    -1.13639102
H      1.36115208    -0.15567748    -1.77465496
H      1.95582730     0.43922022     0.41974111
H     -2.68475718    -3.15553533     2.10526191
      14
Molecule       9870 -1447.50182005   CC1(CO1)C#CC=O
C     -0.31095243     1.45091263    -0.27551047
C     -0.00712351    -0.01552491    -0.05137204
C      0.98782373    -0.71924798    -0.89455559
O      1.32020890    -0.31186000     0.42442707
C     -1.06031667    -0.79661941     0.54830359
C     -1.97773620    -1.40944573     1.04166862
C     -3.03674128    -2.17322571     1.64939788
O     -4.21513748    -1.93657280     1.51259071
H      0.55034415     1.94262844    -0.73351970
H     -1.18086968     1.56680950    -0.92822070
H     -0.53010324     1.94350648     0.67586290
H      0.89957591    -1.79265530    -1.04960532
H      1.46410756    -0.16083073    -1.69972103
H     -2.68231806    -3.02004755     2.27108010
      14
Molecule       9871 -1448.94822938   OC1(CC1)C#CC=O
O     -0.05023848     1.38242436    -0.06660159
C      0.00070757    -0.01625591    -0.01301489
C     -0.48005614    -0.69481966     1.26902152
C     -1.35700988    -0.68105580     0.05163434
C      1.05057683    -0.64195747    -0.75936823
C      1.95734233    -1.15844971    -1.37319820
C      3.03415016    -1.74760754    -2.11792427
O      3.22492518    -2.93858116    -2.22789802
H      0.75501249     1.72546626     0.33768324
H     -0.00516347    -1.62304011     1.56292584
H     -0.72790695    -0.01458110     2.07571090
H     -2.19231787     0.00913474     0.03717402
H     -1.49602944    -1.59921104    -0.50506355
H      3.70270709    -1.00682851    -2.60286812
      18
Molecule       9872 -1728.20751335   CC1(CC1)NCC#N
C      0.05031031     1.62016926     0.28845522
C     -0.03227302     0.12590952     0.04743285
C      1.21006091    -0.60372964    -0.43791449
C      0.70591133    -0.79077615     0.97830816
N     -1.34161306    -0.31313286    -0.39617107
C     -1.59867786    -0.06400320    -1.81317332
C     -2.90344505    -0.59868040    -2.20925441
N     -3.92121452    -1.04226855    -2.52777168
H      1.03836797     1.89812397     0.66570766
H     -0.11716644     2.19198455    -0.63138025
H     -0.70289236     1.92980446     1.01922351
H      1.07818454    -1.43240175    -1.12645017
H      2.12378327    -0.03958550    -0.59160287
H      1.26698290    -0.34475668     1.79213552
H      0.24949403    -1.74275727     1.23198466
H     -1.47683228    -1.29719746    -0.19548161
H     -1.60516735     1.01689655    -1.99410764
H     -0.83484450    -0.48879319    -2.48838620
      18
Molecule       9873 -1745.33977688   CC1(CC1)OCC#C
C      0.06649245     1.62396129     0.21026069
C     -0.03766309     0.12325721     0.04499348
C      1.16087362    -0.68102188    -0.40204487
C      0.64197975    -0.78652924     1.02032585
O     -1.29796826    -0.34876044    -0.36277514
C     -1.62624192    -0.04268876    -1.71103720
C     -2.82765865    -0.77101351    -2.09746200
C     -3.81712790    -1.35812275    -2.44130712
H      1.04071023     1.89721719     0.62515730
H     -0.04195565     2.15148327    -0.74374226
H     -0.71065747     1.98657987     0.89112136
H      0.97659830    -1.52735747    -1.05424583
H      2.09935752    -0.16648402    -0.57892557
H      1.22147058    -0.34184324     1.82195540
H      0.11084418    -1.69286297     1.28591811
H     -1.79841488     1.03689947    -1.84072395
H     -0.79416821    -0.31592482    -2.37886018
H     -4.69215738    -1.88039108    -2.73994916
      17
Molecule       9874 -1662.51605708   CC1(CC1)OCC#N
C      0.45854537     1.48156506    -0.26537177
C     -0.17622884     0.13912429     0.01977216
C      0.50732141    -1.14089217    -0.39528829
C      0.40763567    -0.75669661     1.06785796
O     -1.59323399     0.14405703     0.03695929
C     -2.23157404     0.39059277    -1.19164292
C     -2.17753642    -0.74267060    -2.13840272
N     -2.15606159    -1.62406425    -2.88514460
H      1.54198107     1.41910563    -0.13495451
H      0.27854084     1.82151387    -1.29130743
H      0.07323043     2.24147128     0.42239228
H     -0.11600895    -1.95734509    -0.73651550
H      1.46931001    -1.06760383    -0.89091126
H      1.29912247    -0.42267462     1.58682751
H     -0.29606567    -1.31211381     1.67667294
H     -3.28289102     0.58585699    -0.95820979
H     -1.83784287     1.27979274    -1.70157370
      20
Molecule       9875 -1939.02935962   CC1(CCC#C)CC1
C      0.04440573     1.58137807     0.26618800
C     -0.01733122     0.07853305     0.06037028
C     -1.34356064    -0.46657207    -0.44646960
C     -1.70113327     0.00432267    -1.87498040
C     -2.93970938    -0.58422013    -2.36834732
C     -3.96356597    -1.08664847    -2.74873920
C      1.24321498    -0.62417226    -0.39116734
C      0.75423033    -0.78544694     1.02956671
H      1.01444456     1.88156545     0.67447190
H     -0.09729850     2.13139733    -0.67091782
H     -0.72926118     1.91551294     0.96789406
H     -1.31517892    -1.56154810    -0.44261467
H     -2.15233486    -0.17529615     0.23525295
H     -1.78795674     1.09732762    -1.89774031
H     -0.87683277    -0.24909661    -2.55396966
H     -4.86655183    -1.52266482    -3.09723524
H      1.14803232    -1.47392115    -1.05975579
H      2.13214519    -0.02603552    -0.56181496
H      1.31089551    -0.29333887     1.82025920
H      0.32896781    -1.74153753     1.31645924
      18
Molecule       9876 -1753.41331370   CC1(CCC#C)CO1
C      0.19039549     1.59601935    -0.26275582
C     -0.01243454     0.09834515    -0.17013496
C     -1.43231007    -0.42095036    -0.31438011
C     -2.32752285    -0.04133098     0.88679783
C     -3.67041473    -0.59598469     0.77861603
C     -4.77090957    -1.06524642     0.66164424
C      1.11001546    -0.79929391    -0.48438790
O      0.74042920    -0.54578183     0.87322865
H      1.24494141     1.84737646    -0.12725386
H     -0.13618733     1.97211947    -1.23831000
H     -0.38061096     2.12380275     0.50786004
H     -1.87603447    -0.03456065    -1.23905851
H     -1.41094504    -1.51117938    -0.39877255
H     -1.84722169    -0.40111367     1.80464232
H     -2.39471701     1.04946764     0.97907598
H     -5.74642138    -1.47473475     0.57357590
H      0.91297049    -1.80904030    -0.84286002
H      2.06692088    -0.37953026    -0.79339690
      19
Molecule       9877 -1857.64577405   CC1(CCC#N)CC1
C      0.04016327     1.58234441     0.25983785
C     -0.02027556     0.07876280     0.05960510
C     -1.34915117    -0.46957819    -0.43539992
C     -1.70037134     0.00051296    -1.86560298
C     -2.94338096    -0.58875286    -2.35636897
N     -3.92838770    -1.06617122    -2.72728830
C      1.23706214    -0.62741191    -0.39679786
C      0.75533029    -0.78369699     1.02655169
H      1.01200072     1.88370672     0.66201516
H     -0.10458785     2.13093453    -0.67793555
H     -0.72962083     1.91836470     0.96466320
H     -1.32235137    -1.56406699    -0.42776875
H     -2.15623464    -0.17190163     0.24473528
H     -1.80026671     1.09042325    -1.90171867
H     -0.89063902    -0.26462945    -2.55496146
H      1.13912889    -1.48040895    -1.06091324
H      2.12445681    -0.02952365    -0.57488934
H      1.31478754    -0.28830272     1.81291160
H      0.33128843    -1.73855231     1.31882743
      18
Molecule       9878 -1734.38283404   CC1(CCC#N)CN1
C      0.01782340     1.59527689    -0.29642728
C     -0.06410400     0.09338462    -0.10624352
C     -1.39144095    -0.45011932     0.39950757
C     -1.63286766    -0.09125280     1.88160442
C     -2.87461211    -0.65901997     2.39849395
N     -3.86298424    -1.11292248     2.78947014
C      0.77731878    -0.77503402    -0.97018984
N      1.10172766    -0.61287536     0.46067053
H      0.99262491     1.88572619    -0.70069807
H     -0.75073777     1.94775529    -0.99314385
H     -0.12160071     2.13323091     0.64827547
H     -2.21428085    -0.06834234    -0.21494761
H     -1.39480964    -1.53920042     0.30482493
H     -0.79272618    -0.46587497     2.47635369
H     -1.66993064     0.99456168     2.02242874
H      0.43165450    -1.76622071    -1.25101475
H      1.41780565    -0.29625613    -1.70652686
H      1.88436458     0.02851773     0.56465740
      17
Molecule       9879 -1671.75613401   CC1(CCC#N)CO1
C      0.04866085     1.59754347    -0.33639707
C     -0.08548884     0.10197713    -0.14478343
C     -1.43650237    -0.41882622     0.31726901
C     -1.70472868    -0.06943952     1.79807461
C     -2.97146660    -0.61686798     2.27493832
N     -3.97866258    -1.05574493     2.63327587
C      0.81404880    -0.80562186    -0.87351023
O      1.02674295    -0.52742020     0.51333772
H      1.06783049     1.85256098    -0.63526144
H     -0.64196179     1.95266629    -1.10861593
H     -0.17337601     2.14152089     0.58766528
H     -2.23281124    -0.00591463    -0.31120883
H     -1.46623666    -1.50603682     0.20616507
H     -0.88957704    -0.46659123     2.41229010
H     -1.72133999     1.01518950     1.94898933
H      0.49194120    -1.82032165    -1.10362340
H      1.56105364    -0.39358774    -1.55085082
      18
Molecule       9880 -1751.61047900   OC1(CCC#C)CC1
O     -0.05780002     1.42583697    -0.21202783
C     -0.01345740     0.02734433    -0.05867158
C      1.10340817    -0.53509132    -0.90695063
C      2.48806007    -0.00679525    -0.47390124
C      3.57264932    -0.52624838    -1.29624344
C      4.44731779    -0.97267189    -1.98991065
C     -0.33374368    -0.58904099     1.27725555
C     -1.29500836    -0.74277521     0.10567780
H     -0.62973157     1.79797127     0.46561678
H      1.09027397    -1.62762116    -0.84967529
H      0.92754482    -0.26527061    -1.95406412
H      2.47361612     1.08755112    -0.51715595
H      2.66412974    -0.27014643     0.57706258
H      5.22973199    -1.35582739    -2.59636644
H      0.22775647    -1.45778960     1.60511789
H     -0.63026444     0.07140601     2.08725906
H     -2.21734263    -0.17145175     0.13787661
H     -1.39103253    -1.71667155    -0.36266092
      17
Molecule       9881 -1670.38816337   OC1(CCC#N)CC1
O     -0.03454424     1.42053625    -0.20746209
C     -0.01088288     0.02216286    -0.05771523
C      1.09772300    -0.54641257    -0.91234962
C      2.47582039     0.00198448    -0.48459475
C      3.56442617    -0.51298283    -1.30962915
N      4.41418049    -0.93355558    -1.97055798
C     -0.33276960    -0.59833138     1.27644884
C     -1.29691134    -0.73795254     0.10560538
H     -0.63898308     1.79793644     0.43846018
H      1.09297294    -1.63771740    -0.84352611
H      0.91516793    -0.28490333    -1.95999237
H      2.46371344     1.09424992    -0.54432213
H      2.67611974    -0.25704313     0.56133263
H      0.21971225    -1.47463224     1.59958219
H     -0.62049008     0.06252135     2.08890626
H     -2.21483721    -0.15988109     0.14090593
H     -1.40209909    -1.70847995    -0.36759851
      18
Molecule       9882 -1722.31206189   CC1(CC1)OCC=O
C      0.13615852     1.62745011     0.28336866
C     -0.01650487     0.13883478     0.06316008
C      1.11871778    -0.67130476    -0.51533745
C      0.71254719    -0.83167287     0.93862541
O     -1.31807031    -0.28022222    -0.26907614
C     -1.75572184     0.08252604    -1.55789698
C     -3.04098286    -0.67466650    -1.84418990
O     -3.71711130    -0.49500037    -2.82168150
H      1.14837569     1.86313605     0.62300454
H     -0.04296078     2.19658580    -0.63528098
H     -0.57067841     1.97481940     1.04410096
H      0.86195780    -1.48145374    -1.18865737
H      2.05249489    -0.16950851    -0.74493287
H      1.36637248    -0.43975081     1.70976981
H      0.18092991    -1.73747243     1.20537436
H     -1.95367758     1.16046609    -1.65473516
H     -1.01578095    -0.18297753    -2.33068032
H     -3.29865948    -1.42441798    -1.06377930
      20
Molecule       9883 -1913.83359942   CC1(CCC=O)CC1
C      0.11888238     1.58710116     0.29785095
C     -0.00523032     0.08969336     0.08411390
C     -1.38530437    -0.40375269    -0.32590611
C     -1.85511160     0.12560605    -1.69631696
C     -3.13086836    -0.54775717    -2.14344312
O     -4.15831845     0.01818311    -2.41420268
C      1.19094852    -0.64761311    -0.47200872
C      0.80803634    -0.81216347     0.98129661
H      1.12766670     1.85286870     0.62819914
H     -0.08346971     2.14882583    -0.62062685
H     -0.58470081     1.93611482     1.06306397
H     -1.37790431    -1.50103077    -0.35331162
H     -2.11951815    -0.11929511     0.43941980
H     -2.01956828     1.20598889    -1.68639287
H     -1.08068913    -0.09895519    -2.44423336
H     -3.06018478    -1.66090542    -2.20257215
H      1.01696054    -1.48548059    -1.13994684
H      2.08380896    -0.07700666    -0.70467589
H      1.44069099    -0.35051320     1.73217640
H      0.37563092    -1.75839149     1.28980270
      18
Molecule       9884 -1728.31670000   CC1(CCC=O)CO1
C      0.18534972     1.61279326    -0.15801682
C     -0.01435104     0.11280511    -0.18206567
C     -1.44275046    -0.39061331    -0.31269106
C     -2.29550540    -0.08207619     0.93405497
C     -3.63136207    -0.78513030     0.87979148
O     -4.70346611    -0.24247722     0.95020477
C      1.09128399    -0.75824237    -0.60923416
O      0.76830525    -0.61617678     0.77745515
H      1.24429791     1.85503273    -0.04253372
H     -0.17823205     2.06760916    -1.08576305
H     -0.35781690     2.06983220     0.67498223
H     -1.90782622     0.05272173    -1.20161905
H     -1.41823378    -1.47495949    -0.46946204
H     -1.75442021    -0.45605182     1.81458208
H     -2.47368242     0.98858750     1.06192971
H     -3.55780920    -1.89251170     0.75903472
H      0.87784656    -1.73504138    -1.04210674
H      2.03951790    -0.31701125    -0.91445609
      19
Molecule       9885 -1810.32465749   CC1(CNC=O)CC1
C     -0.32994017     1.35004675    -0.49104535
C     -0.03675661    -0.05900486    -0.01383543
C     -1.16534042    -1.05667026    -0.21282026
N     -2.34989362    -0.72657695     0.56751768
C     -3.58155827    -0.53709899     0.02343608
O     -3.85593019    -0.64054244    -1.15349276
C      1.36762081    -0.58774719    -0.16105140
C      0.83680261    -0.23979389     1.20984352
H      0.51717019     2.01535618    -0.29899864
H     -0.53347624     1.36544293    -1.56768797
H     -1.20598532     1.76681410     0.01687857
H     -1.49085850    -1.08021536    -1.25629544
H     -0.81799459    -2.06475712     0.04924600
H     -2.24442782    -0.59440034     1.56127269
H     -4.33123358    -0.27158937     0.79604579
H      1.50295453    -1.63680373    -0.40323202
H      2.11057609     0.06703149    -0.60319471
H      1.22341080     0.64802776     1.69880324
H      0.61920938    -1.05869920     1.88897898
      18
Molecule       9886 -1687.65534143   CC1(CNC=O)CN1
C     -1.38019197     1.44331143    -0.22752299
C     -0.46722904     0.23756868    -0.16825960
C     -1.00667983    -0.96339471     0.59261852
N     -1.04491236    -0.70914963     2.02271975
C     -2.18410707    -0.72063500     2.76199887
O     -3.29610697    -0.96028564     2.33876121
C      0.51061923     0.00737158    -1.26007600
N      0.97733434     0.44583589     0.07182962
H     -0.90439020     2.27133928    -0.76298509
H     -2.31730071     1.20272505    -0.74038473
H     -1.63568118     1.78856588     0.77974565
H     -2.02803771    -1.20209388     0.28729651
H     -0.37260618    -1.83407324     0.39191905
H     -0.17290499    -0.46761751     2.46774539
H     -1.98219541    -0.48356281     3.82592537
H      0.79938151    -1.00337628    -1.53603320
H      0.53535595     0.72141054    -2.07903702
H      1.19122214     1.44005871     0.04513057
      17
Molecule       9887 -1624.88619675   CC1(CNC=O)CO1
C     -0.88387034     1.44586670    -0.16860862
C     -0.24315217     0.07847576    -0.12422382
C     -1.02261345    -1.01968630     0.57875247
N     -1.11909303    -0.76847216     2.00641387
C     -2.30122380    -0.62591435     2.66332298
O     -3.39960974    -0.70216517     2.15440085
C      0.76985390    -0.30307297    -1.11755500
O      1.15954616     0.06559030     0.20862659
H     -0.19937688     2.17375254    -0.61002458
H     -1.80476148     1.42165449    -0.76024957
H     -1.14357765     1.78295200     0.83934072
H     -2.04685143    -1.08045588     0.20276372
H     -0.53080762    -1.98310623     0.40275691
H     -0.25879128    -0.66556890     2.52199467
H     -2.14738601    -0.43037568     3.74296684
H      0.91578270    -1.35176337    -1.37434997
H      1.04558229     0.40465315    -1.89800973
      17
Molecule       9888 -1604.00330913   CC1(COC=N)CO1
C     -0.13906384     1.62383619    -0.14815972
C     -0.22354724     0.12242967    -0.00594732
C     -1.61178837    -0.48383613    -0.05743343
O     -2.48405286     0.09134358     0.91293061
C     -2.36155383    -0.36969508     2.18000841
N     -3.04566644     0.15573624     3.10008575
C      0.91671476    -0.73717232    -0.35514523
O      0.61549053    -0.45260969     1.01288576
H     -0.49259637     1.93842936    -1.13599082
H     -0.76455041     2.11235592     0.60362330
H      0.89224707     1.95987633    -0.02049047
H     -2.08186643    -0.28274098    -1.02463173
H     -1.54564535    -1.57018715     0.07933778
H     -1.64615706    -1.19481636     2.27736112
H     -2.85411620    -0.31465603     3.98231397
H      0.75313191    -1.76869930    -0.66634567
H      1.82785319    -0.28028723    -0.73838380
      18
Molecule       9889 -1740.50167887   CC1(COC=O)CC1
C     -0.24180447     1.44442316     0.05695742
C     -0.05183969    -0.05747416    -0.02037725
C     -1.25377927    -0.83001021    -0.50522347
O     -1.55773778    -0.48674552    -1.86887467
C     -2.78945376    -0.03251847    -2.15815450
O     -3.13022188     0.25931961    -3.26494208
C      1.30819236    -0.60222673    -0.38425595
C      0.79622285    -0.74216070     1.02776067
H      0.66399329     1.93514643     0.42423535
H     -0.47143846     1.86313167    -0.92814228
H     -1.06110398     1.70776173     0.73709738
H     -1.06000578    -1.90731140    -0.48094007
H     -2.13061444    -0.62633273     0.12545866
H     -3.44159183     0.03931492    -1.26469569
H      1.35601424    -1.49185802    -1.00284885
H      2.10245621     0.11133209    -0.57350071
H      1.23546564    -0.12013910     1.79991054
H      0.50312872    -1.72909091     1.37122701
      17
Molecule       9890 -1617.60583189   CC1(COC=O)CN1
C     -0.07222792     1.62068922    -0.14333566
C     -0.21285376     0.11711927    -0.04079540
C     -1.62637811    -0.39712918     0.12573770
O     -2.22471599     0.12995150     1.31775819
C     -2.06740167    -0.58573401     2.45329502
O     -2.45255803    -0.19182186     3.51279372
C      0.77813368    -0.76427553    -0.70981697
N      0.75936136    -0.64917388     0.76090076
H      0.97836937     1.90911118    -0.24735022
H     -0.61451074     2.00819503    -1.01296585
H     -0.48017917     2.10774079     0.74729898
H     -2.26822280    -0.06969844    -0.69699435
H     -1.62479516    -1.49236964     0.15690111
H     -1.56412403    -1.55440026     2.28378777
H      0.48485681    -1.73687952    -1.09668889
H      1.58346436    -0.28680619    -1.26175624
H      1.51145406    -0.04030685     1.07399647
      16
Molecule       9891 -1554.08116582   CC1(COC=O)CO1
C     -0.07257516     1.63372960    -0.15410948
C     -0.19115045     0.13379156    -0.02238713
C     -1.59356203    -0.43689942    -0.02204499
O     -2.37866904     0.12646009     1.03602889
C     -2.32243351    -0.49130333     2.23876607
O     -2.89543470    -0.07086554     3.19685690
C      0.91266726    -0.75343724    -0.41736816
O      0.66209933    -0.47385958     0.96202752
H     -0.45661880     1.96881909    -1.12361530
H     -0.65217893     2.13074958     0.62843906
H      0.97160059     1.94092096    -0.06478785
H     -2.12101265    -0.18616226    -0.94649928
H     -1.55221082    -1.52769033     0.07483478
H     -1.70731265    -1.40922069     2.22118586
H      0.71096447    -1.77680294    -0.73268202
H      1.82305794    -0.31720713    -0.82538204
      18
Molecule       9892 -1727.55741354   OC1(CCC=O)CC1
O     -0.43188380     1.31076250    -0.27245686
C     -0.09879760    -0.03567246    -0.03934581
C      1.03187972    -0.55594399    -0.90809529
C      2.35036160     0.21093631    -0.69310579
C      3.43055294    -0.25040881    -1.64212005
O      4.51204003    -0.66381020    -1.31213773
C     -0.28622688    -0.56552041     1.36048937
C     -1.26936674    -0.92107928     0.25961761
H      0.17557782     1.86146155     0.23260238
H      1.18634618    -1.62065786    -0.70013920
H      0.73083402    -0.47367235    -1.96036820
H      2.16833775     1.27580757    -0.89871035
H      2.71670674     0.10958190     0.33274650
H      3.14696493    -0.18764212    -2.71972055
H      0.38751461    -1.33467966     1.72321475
H     -0.62362388     0.13678772     2.11485307
H     -2.24038201    -0.44130548     0.28737852
H     -1.26713126    -1.93348151    -0.12925076
      17
Molecule       9893 -1626.43175257   OC1(CNC=O)CC1
O     -0.09839687     1.00380157    -1.08091350
C      0.04701107    -0.15202147    -0.32108970
C      1.08946137    -1.13175359    -0.83888175
N      2.47257639    -0.84146576    -0.43166102
C      3.12117296     0.32170342    -0.64400121
O      2.63999107     1.33495630    -1.12591251
C     -0.20132731    -0.07362617     1.16823962
C     -1.23388388    -0.69028957     0.24393064
H      0.79416951     1.38456112    -1.17322837
H      0.87440124    -2.13845004    -0.47307818
H      1.02516695    -1.14834969    -1.93350407
H      3.01271950    -1.59568351    -0.03938929
H      4.17833123     0.27579333    -0.32286515
H      0.35577434    -0.72624987     1.83294968
H     -0.41350225     0.91170648     1.56556772
H     -2.12283443    -0.10877379     0.02925613
H     -1.38898171    -1.76352459     0.27905028
      17
Molecule       9894 -1610.81743446   OC1(COC=N)CC1
O      0.40467646     1.37141328    -0.45374331
C      0.26882664     0.00831942    -0.20850217
C      1.01165112    -0.90243477    -1.16344663
O      2.34766056    -1.29295277    -0.73791015
C      3.30384297    -0.37372901    -0.67619720
N      3.13031991     0.87268430    -0.85108971
C      0.08210801    -0.45624277     1.22078123
C     -1.09367997    -0.40751658     0.26875816
H      1.36205346     1.52088745    -0.57620020
H      0.50632485    -1.86367015    -1.26701094
H      1.08713218    -0.41882476    -2.14238092
H      4.25889939    -0.85783060    -0.45273836
H      4.00728163     1.37890476    -0.76697454
H      0.47519335    -1.42368599     1.51514044
H      0.14077971     0.31551000     1.97905199
H     -1.80790248     0.39746406     0.39636047
H     -1.51648617    -1.34165928    -0.08543732
      16
Molecule       9895 -1554.45704399   OC1(COC=O)CC1
O      0.32259572     1.22920133    -0.35722440
C      0.15200120    -0.13572966    -0.08922360
C      1.14487227    -1.00834862    -0.81503316
O      2.47913560    -0.67648446    -0.40150220
C      3.21709815     0.09250518    -1.22743815
O      4.29554606     0.50741672    -0.92613991
C     -0.37074326    -0.54173297     1.26403035
C     -1.26651626    -0.60143942     0.04295245
H      1.05035744     1.54681151     0.18972984
H      0.99409636    -2.06551816    -0.58234210
H      1.04783281    -0.86678442    -1.89901085
H      2.72008731     0.28068431    -2.19793942
H     -0.02073173    -1.47065574     1.70075502
H     -0.55405775     0.25634066     1.97429455
H     -2.02661473     0.16381496    -0.05823585
H     -1.53759435    -1.57234753    -0.35777058
      19
Molecule       9896 -1788.48921049   CN=COC1(C)CC1
C     -3.21006868    -3.35666626    -0.78095764
N     -1.97236921    -2.63308514    -0.58078777
C     -0.97934974    -2.99110891    -1.26411932
O      0.21710601    -2.38004835    -1.10942001
C      1.23456232    -2.75090805    -2.02418884
C      1.09577759    -2.09324966    -3.37678226
C      2.57761075    -2.91744757    -1.38598039
C      1.81741025    -4.13434658    -1.87764718
H     -4.00030561    -2.65870818    -1.08074463
H     -3.14795622    -4.15411868    -1.54026828
H     -3.53008054    -3.80929349     0.16480324
H     -0.98057801    -3.80645157    -2.00277808
H      1.06537152    -1.00464030    -3.26730281
H      1.94060282    -2.35270406    -4.02068701
H      0.17670762    -2.40944422    -3.88221086
H      3.45040095    -2.58861905    -1.93867217
H      2.62759185    -2.76383185    -0.31464536
H      1.38543508    -4.78423242    -1.12535925
H      2.16539850    -4.64234034    -2.77049118
      18
Molecule       9897 -1753.89837852   CC1(CC1)C#CCO
C     -0.22673697     1.43257908     0.27000885
C      0.01314160    -0.04398833    -0.00936598
C      1.41961023    -0.48371539    -0.39640754
C      0.88514625    -0.82703404     0.96355568
C     -1.08885096    -0.74368814    -0.61487893
C     -2.02847792    -1.30871482    -1.11564294
C     -3.15058833    -1.99009489    -1.74455695
O     -3.95288405    -2.62457059    -0.75284807
H      0.65632079     1.88614172     0.73095667
H     -0.44495295     1.97540937    -0.65510504
H     -1.07427959     1.56832186     0.94896233
H      1.51338240    -1.27903302    -1.12592968
H      2.17086026     0.29496461    -0.47498716
H      1.26805268    -0.28432703     1.82123706
H      0.61210028    -1.85606073     1.16303207
H     -3.73959759    -1.25665055    -2.31977263
H     -2.76588347    -2.72518695    -2.47088096
H     -4.68075086    -3.05838372    -1.21001468
      17
Molecule       9898 -1629.74500257   CC1(CN1)C#CCO
C     -0.18126459     1.45061194    -0.23499882
C      0.01052349    -0.03289528     0.03246363
C      0.88423628    -0.81985389    -0.89177986
N      1.34916962    -0.51228984     0.46557525
C     -1.10912717    -0.68545582     0.66804253
C     -2.07660302    -1.18496578     1.18524849
C     -3.21926925    -1.85797471     1.80076564
O     -3.83465082    -2.82381571     0.95815059
H      0.68901156     1.86458606    -0.75496828
H     -1.06564553     1.62285917    -0.85568048
H     -0.31823832     1.99804016     0.70290437
H      0.66611415    -1.86769822    -1.07283749
H      1.31800760    -0.28904552    -1.73595112
H      1.99979893     0.27026532     0.43927218
H     -2.90319973    -2.30475126     2.75713406
H     -4.00271628    -1.12946027     2.03774339
H     -3.14073840    -3.41422252     0.64663186
      16
Molecule       9899 -1567.31910557   CC1(CO1)C#CCO
C     -0.14833084     1.48158670    -0.18634959
C     -0.02189263    -0.01842376    -0.01686999
C      0.86302435    -0.79610769    -0.90978799
O      1.27669238    -0.47771672     0.41396686
C     -1.15011711    -0.67907638     0.59722876
C     -2.11860808    -1.17983357     1.11133419
C     -3.26100387    -1.85214750     1.72942658
O     -3.68766584    -3.01175486     1.02919640
H      0.75728418     1.88422007    -0.64646509
H     -1.00943321     1.72545784    -0.81555062
H     -0.29002622     1.96278472     0.78564957
H      0.64649605    -1.84635626    -1.09646758
H      1.38981100    -0.27546355    -1.70924433
H     -3.01844931    -2.08186094     2.77936279
H     -4.12570413    -1.17951237     1.74652483
H     -2.92147140    -3.58638869     0.92922077
      20
Molecule       9900 -1946.40385090   CCC#CC1(C)CC1
C      0.25467957     1.43902974     0.27510433
C     -0.26736438     0.08277128    -0.23401514
C      0.49427414    -0.44176307    -1.36335460
C      1.14187706    -0.85849087    -2.29162520
C      1.89164125    -1.33879169    -3.42477756
C      1.53414980    -0.69380237    -4.75607448
C      3.34120694    -1.74208728    -3.19311211
C      2.30434958    -2.80401662    -3.42834898
H      1.29400071     1.35594825     0.60458782
H      0.21255145     2.19240071    -0.51625966
H     -0.34807984     1.79004187     1.11840612
H     -0.24985094    -0.64615457     0.58682494
H     -1.32262679     0.18269563    -0.52030855
H      1.70333576     0.38718704    -4.72411348
H      2.14409801    -1.11065362    -5.56380680
H      0.48100551    -0.86299584    -5.00184616
H      4.04574802    -1.52387980    -3.98877116
H      3.73934851    -1.62818104    -2.19201623
H      1.99603130    -3.41377786    -2.58763930
H      2.29715628    -3.31511188    -4.38534912
      19
Molecule       9901 -1822.58368247   CCC#CC1(C)CN1
C     -0.61036698     1.28282138     0.14469909
C      0.49934007     0.24617243    -0.11011005
C      1.04611151    -0.32702761     1.11550676
C      1.47572153    -0.78519466     2.14540068
C      2.03464666    -1.34184097     3.35328196
C      3.47119807    -0.95898655     3.65583575
C      1.09147759    -1.64605420     4.47392819
N      1.68136615    -2.74491938     3.69858748
H     -0.23357034     2.11517101     0.74516449
H     -0.98483317     1.68192756    -0.80273135
H     -1.44784898     0.83115629     0.68340644
H      0.10934269    -0.55930661    -0.74600377
H      1.31120407     0.71193170    -0.68349856
H      3.56401060     0.12342886     3.78746146
H      3.80549918    -1.45880766     4.56826986
H      4.12991859    -1.26162863     2.83635610
H      1.44871006    -1.56528083     5.49742507
H      0.04226273    -1.40445841     4.33326530
H      1.00076969    -3.09081600     3.02657085
      18
Molecule       9902 -1758.39071881   CCC#CC1(C)CO1
C     -0.31641933     1.50244137    -0.08008118
C      0.27387732     0.09027341     0.08703067
C      0.89111542    -0.42005657    -1.13229363
C      1.39504418    -0.83661346    -2.14461075
C      1.99034674    -1.29813673    -3.37764427
C      1.96668357    -0.31632478    -4.53129485
C      3.02122412    -2.35633599    -3.32777779
O      1.69374526    -2.66438701    -3.73875865
H      0.46013299     2.21701980    -0.36600693
H     -1.08640859     1.51216516    -0.85612802
H     -0.76687339     1.83971464     0.85800618
H      1.01499629     0.09495114     0.89674649
H     -0.51552798    -0.60243099     0.40583266
H      2.50651686     0.59848238    -4.26863028
H      2.42873578    -0.76292496    -5.41516675
H      0.93587202    -0.04372368    -4.77567275
H      3.77915524    -2.39223564    -4.11040504
H      3.32212470    -2.76321020    -2.36405523
      18
Molecule       9903 -1758.33424296   CCC#CC1(O)CC1
C      0.33621308     1.37522819     0.32122304
C     -0.31011990     0.10458412    -0.26041818
C      0.42962935    -0.46168780    -1.38323283
C      1.05266584    -0.92596825    -2.30563137
C      1.78503830    -1.43659356    -3.43633915
O      1.27871462    -1.07870004    -4.69859127
C      3.29069474    -1.62111642    -3.32243490
C      2.37805136    -2.82037534    -3.39629296
H      1.34757152     1.16681222     0.68074785
H      0.40398663     2.15918058    -0.43802551
H     -0.25592096     1.75650881     1.15862081
H     -0.40433620    -0.65304725     0.52846708
H     -1.33573180     0.32815798    -0.58154056
H      1.27747027    -0.11594195    -4.74481405
H      3.86184669    -1.37312854    -4.20992771
H      3.76561323    -1.38455512    -2.37754614
H      2.22099429    -3.41309863    -2.50360755
H      2.34152806    -3.36660077    -4.33174455
      16
Molecule       9904 -1567.53434132   OCC#CC1(O)CC1
O      0.24012915     1.06594716    -0.74944975
C     -0.01782435     0.12018641     0.28055245
C     -1.35192447    -0.47202805     0.22090930
C     -2.46590069    -0.93235012     0.16496399
C     -3.80632779    -1.45243083     0.10606672
O     -4.69458670    -0.96639023     1.08026022
C     -4.39309896    -1.82041719    -1.24961990
C     -4.03813856    -2.89711209    -0.25707007
H     -0.48554019     1.69867229    -0.74607906
H      0.74451910    -0.65839099     0.16430025
H      0.13398993     0.56243982     1.27848396
H     -4.76972058    -0.01352588     0.95587786
H     -5.44379476    -1.58765602    -1.38049009
H     -3.77080727    -1.69415841    -2.12761699
H     -3.17058969    -3.51687210    -0.44650774
H     -4.85045776    -3.37878455     0.27458458
      19
Molecule       9905 -1786.86207844   COC=NC1(C)CC1
C     -0.22786581     1.30693795    -0.01744632
O      0.24795178    -0.02490146     0.10868381
C      0.60235049    -0.62618116    -1.05046695
N      1.03477504    -1.80737738    -1.03294852
C      1.41890054    -2.47595137    -2.23451571
C      1.30978078    -1.76234321    -3.56865135
C      2.56281273    -3.45469639    -2.04201877
C      1.15935963    -3.97100703    -2.20339373
H      0.53467435     1.97092919    -0.44422902
H     -1.13327820     1.35689770    -0.63568763
H     -0.46814420     1.64506843     0.99140038
H      0.47255809     0.00452334    -1.93912581
H      1.93177540    -0.85954978    -3.59653039
H      1.64363886    -2.41716301    -4.37775783
H      0.27596122    -1.46858458    -3.78685598
H      3.26012173    -3.58143531    -2.86321629
H      3.00386220    -3.49259213    -1.05375267
H      0.65880587    -4.35528927    -1.32339117
H      0.88805395    -4.45410139    -3.13596006
      20
Molecule       9906 -1845.11189992   CC1(CC1)OCCO
C     -0.13748178     1.58613739     0.27117693
C     -0.08599208     0.09222977     0.03648209
C      1.19753114    -0.56769234    -0.40641354
C      0.65582397    -0.79025722     0.99344330
O     -1.28032870    -0.47931754    -0.43558464
C     -1.62202246    -0.17722442    -1.78258178
C     -2.93337153    -0.89741668    -2.05568551
O     -3.95108794    -0.46619353    -1.17418692
H      0.79375729     1.93375111     0.72691675
H     -0.27587353     2.14308395    -0.66129518
H     -0.96372967     1.83786776     0.94432665
H      1.11785683    -1.39556994    -1.10186896
H      2.08236236     0.04685766    -0.53298358
H      1.16684021    -0.32796266     1.83088739
H      0.21297906    -1.75671693     1.20363116
H     -1.76083101     0.90448337    -1.91823613
H     -0.83430529    -0.51666605    -2.47188709
H     -3.27064537    -0.67891947    -3.07435139
H     -2.76770623    -1.98416439    -1.97914661
H     -3.56295594    -0.50832575    -0.29210647
      22
Molecule       9907 -2032.47744223   CC1(CCCO)CC1
C      0.04680752     1.56935285     0.32472889
C     -0.01744788     0.07621161     0.05958371
C     -1.35723720    -0.44914594    -0.43792294
C     -1.77616169     0.09190812    -1.81105061
C     -3.08370091    -0.51161351    -2.30585109
O     -3.38453387     0.06463257    -3.56869084
C      1.23224230    -0.59954434    -0.45528253
C      0.78361854    -0.82296310     0.97099564
H      1.02687548     1.85571532     0.71903419
H     -0.12314122     2.15287977    -0.58646468
H     -0.70845927     1.87282611     1.05997368
H     -1.31024795    -1.54520152    -0.48500499
H     -2.13451745    -0.21001077     0.30240380
H     -1.89569529     1.18062831    -1.77855894
H     -0.99292740    -0.11538849    -2.54992750
H     -2.98308923    -1.60723530    -2.38206774
H     -3.88592456    -0.31108758    -1.57603816
H     -4.20928708    -0.31611878    -3.88380345
H      1.12203263    -1.41961061    -1.15771547
H      2.11421783     0.00929577    -0.62470073
H      1.36144832    -0.36284750     1.76598389
H      0.37220699    -1.79332688     1.22992306
      20
Molecule       9908 -1847.05341422   CC1(CCCO)CO1
C      0.20635264     1.58189598    -0.31048582
C     -0.01096616     0.09219075    -0.15048429
C     -1.43094189    -0.42394740    -0.31277465
C     -2.40052840     0.11138382     0.74871309
C     -3.78554673    -0.51193626     0.63789222
O     -4.60974360     0.07400376     1.63387024
C      1.11350803    -0.82579568    -0.38899501
O      0.70921067    -0.50191526     0.94362567
H      1.26219874     1.83050817    -0.17942764
H     -0.11013729     1.91668680    -1.30447756
H     -0.36714666     2.14522809     0.43182893
H     -1.79215010    -0.16328368    -1.31704525
H     -1.40452656    -1.51861628    -0.26009486
H     -1.99887052    -0.09271939     1.74730100
H     -2.51005358     1.19836595     0.66428051
H     -4.19410789    -0.33509661    -0.37156029
H     -3.71304377    -1.60403727     0.77071109
H     -5.47890841    -0.33405428     1.58380070
H      0.91999521    -1.85195740    -0.70075661
H      2.08162848    -0.42834842    -0.69315925
      24
Molecule       9909 -2221.82465945   CCCCC1(C)CC1
C      0.13006176     1.50506257    -0.25518881
C      0.01887388     0.01479979     0.07791344
C     -1.40910959    -0.52722126    -0.04916401
C     -1.51961837    -2.02099638     0.28693535
C     -2.91117686    -2.61194220     0.10550580
C     -3.98710948    -2.05915036     1.02273417
C     -3.32196480    -3.01706963    -1.29148003
C     -3.00152623    -4.07467361    -0.25999986
H      1.16026626     1.86213384    -0.15819245
H     -0.19699086     1.70658826    -1.28146524
H     -0.49515700     2.10776794     0.41316020
H      0.68384140    -0.55887131    -0.58163995
H      0.38345753    -0.16050983     1.09900059
H     -2.07027787     0.05350942     0.60706966
H     -1.77360939    -0.35998522    -1.07192815
H     -0.81423736    -2.57734315    -0.34443205
H     -1.19077965    -2.18402855     1.32370163
H     -4.15317253    -0.98895177     0.85832918
H     -4.94253644    -2.56747725     0.85854558
H     -3.71546538    -2.19531075     2.07667785
H     -4.35880502    -2.88453940    -1.58276887
H     -2.61454334    -2.86485394    -2.10051266
H     -2.07911707    -4.63500046    -0.37414379
H     -3.82276853    -4.65528301     0.14758369
      22
Molecule       9910 -2036.55562627   CCCCC1(C)CO1
C      0.20620325     1.48821995    -0.25530427
C     -0.05760476     0.00742145     0.03010831
C      0.76263860    -0.53338776     1.20615467
C      0.49819382    -2.01936289     1.48696453
C      1.37821424    -2.60190018     2.57998368
C      1.19203918    -2.06015381     3.98168611
C      1.94158367    -3.94961638     2.40445890
O      2.75120058    -2.79064911     2.19164392
H      1.26148408     1.66289819    -0.49242753
H     -0.38899580     1.84486173    -1.10180210
H     -0.04342220     2.10951387     0.61214065
H     -1.12666438    -0.14238165     0.23321235
H      0.16499927    -0.58452652    -0.86758018
H      1.83249451    -0.40052398     1.00141433
H      0.54195753     0.06419518     2.10016254
H     -0.55586739    -2.16543615     1.76038879
H      0.66723520    -2.59127220     0.56721432
H      0.16550546    -2.22334364     4.32793358
H      1.87624104    -2.55274798     4.67676951
H      1.39135089    -0.98478216     4.01834180
H      2.20108767    -4.54646722     3.27873307
H      1.70307303    -4.52496873     1.51020661
      22
Molecule       9911 -2035.84905061   CCCCC1(O)CC1
C     -0.24389119     1.54267024     0.04155244
C      0.05277445     0.04287437    -0.03809116
C      0.66694807    -0.52002772     1.24806288
C      0.97666342    -2.02064513     1.16852936
C      1.57822859    -2.58507082     2.44177747
O      2.82540492    -2.03599112     2.79483988
C      0.67992582    -3.02900381     3.57217275
C      1.45478190    -4.04412848     2.75031471
H      0.66964391     2.11730563     0.23133731
H     -0.68225095     1.91391209    -0.89007853
H     -0.94716301     1.76506798     0.85198464
H     -0.87281405    -0.50290427    -0.26464761
H      0.73214163    -0.15327981    -0.87797321
H      1.59256587     0.02983977     1.46855863
H     -0.01368868    -0.33190280     2.09014470
H      0.05688912    -2.57187093     0.93601251
H      1.67421123    -2.20611076     0.34111835
H      2.67180469    -1.14444940     3.12501978
H      1.02761395    -2.84443615     4.58256673
H     -0.39554366    -2.96878723     3.44140561
H      0.90945743    -4.67623358     2.05785089
H      2.31131589    -4.51206177     3.22125680
      22
Molecule       9912 -2032.39021842   CCCOC1(C)CC1
C      0.14105228     1.39656156    -0.25821693
C     -0.04406628    -0.07350489     0.12516560
C     -1.48673258    -0.53774096    -0.02679654
O     -1.56025475    -1.89685533     0.37336356
C     -2.78801354    -2.52889060     0.12836369
C     -3.93770254    -2.06748093     0.99838115
C     -3.04558812    -2.98382596    -1.28942495
C     -2.65001997    -3.98052117    -0.21515903
H      1.18360599     1.70581889    -0.14029715
H     -0.14219510     1.57668581    -1.30129152
H     -0.47240631     2.05331155     0.36867202
H      0.59516375    -0.71298064    -0.49448319
H      0.26568613    -0.23761930     1.16371887
H     -2.14915476     0.08954453     0.59065373
H     -1.81866098    -0.42945923    -1.07186559
H     -4.20504369    -1.02373367     0.80195745
H     -4.82820054    -2.67510435     0.81428082
H     -3.67339209    -2.15812374     2.05736417
H     -4.06533222    -2.99315442    -1.65959682
H     -2.29528360    -2.73885368    -2.03264681
H     -1.64060782    -4.37304043    -0.25279998
H     -3.39794416    -4.67335622     0.15487873
      22
Molecule       9913 -2032.27475667   CCOCC1(C)CC1
C      0.25483405     1.44136619     0.15060326
C     -0.03219996    -0.03494377    -0.06645475
O      0.76997317    -0.49912804    -1.13097799
C      0.57691510    -1.86885757    -1.42277879
C      1.41604165    -2.24529862    -2.62082962
C      1.06124184    -1.50976100    -3.89820915
C      2.85964890    -2.60344566    -2.36611271
C      1.86279108    -3.68511033    -2.70882288
H      1.30981448     1.59482729     0.39487072
H      0.02696410     2.01285188    -0.75373241
H     -0.35312465     1.83265892     0.97186763
H      0.18291825    -0.60901169     0.85164954
H     -1.10039677    -0.19174381    -0.29640869
H      0.85419516    -2.48794287    -0.55224497
H     -0.49094462    -2.06258461    -1.63063271
H      1.14742874    -0.42884147    -3.75494446
H      1.72290673    -1.80155141    -4.71955604
H      0.03097324    -1.72732149    -4.20536421
H      3.59194125    -2.32614157    -3.11674220
H      3.22770026    -2.55062965    -1.34712297
H      1.56121670    -4.37067393    -1.92330430
H      1.91385560    -4.13730000    -3.69362085
      21
Molecule       9914 -1909.74663025   CCOCC1(C)CN1
C      0.44483000     0.69400364     1.14857106
C     -0.11680171     0.02852187    -0.09588636
O     -1.21839475    -0.77554187     0.27936357
C     -1.83810951    -1.43189516    -0.80382985
C     -3.02551736    -2.23758642    -0.30683879
C     -3.82527754    -2.89152746    -1.41193326
C     -2.94719662    -2.86254462     1.03590756
N     -3.81537407    -1.68529647     0.80447666
H      1.30205407     1.32231882     0.88950101
H     -0.31375826     1.32165093     1.62483509
H      0.77196353    -0.05790257     1.87235021
H     -0.43633650     0.78543711    -0.83146851
H      0.65236626    -0.59156946    -0.58543966
H     -2.18150684    -0.69261623    -1.54943503
H     -1.12149774    -2.09654147    -1.31671183
H     -3.21646657    -3.61199793    -1.97040678
H     -4.68579315    -3.41719268    -0.99213867
H     -4.20182925    -2.14467509    -2.12062259
H     -3.47706361    -3.79166003     1.22931193
H     -2.03844654    -2.71680238     1.61072905
H     -3.32632603    -0.86642907     1.16152624
      20
Molecule       9915 -1845.62583017   CCOCC1(C)CO1
C     -0.15797464     1.48466058    -0.08815067
C      0.03651199    -0.01959925    -0.00533696
O      0.64268564    -0.46193658    -1.20277467
C      0.87851742    -1.85085022    -1.23041923
C      1.53813422    -2.21407265    -2.54233117
C      2.75847156    -1.40752837    -2.92226363
C      1.35486427    -3.58072354    -3.05059103
O      0.62641375    -2.49140170    -3.61696172
H      0.80372749     1.98940712    -0.21708848
H     -0.79644324     1.74162949    -0.93794224
H     -0.62749921     1.85927380     0.82629084
H      0.66948077    -0.28269722     0.85989141
H     -0.93158952    -0.52827411     0.13955235
H      1.53568797    -2.14568008    -0.39218326
H     -0.06366803    -2.41248577    -1.13099175
H      3.55080146    -1.52806945    -2.17523695
H      3.14010493    -1.72947845    -3.89390429
H      2.50386907    -0.34641067    -2.97392177
H      2.12197765    -4.01872228    -3.68840501
H      0.75981821    -4.30050813    -2.48813233
      20
Molecule       9916 -1846.73589443   CCOCC1(O)CC1
C      0.22219004     1.48932374     0.01045852
C     -0.02494477    -0.00638224    -0.08735628
O      0.78917706    -0.53314282    -1.11680837
C      0.62194645    -1.92539868    -1.32257040
C      1.40654601    -2.28457425    -2.55691098
O      0.99797847    -1.56642406    -3.68755912
C      2.86508557    -2.65814016    -2.44172593
C      1.82051589    -3.69756215    -2.80800303
H      1.27347240     1.69111904     0.23441342
H     -0.02823943     1.98287497    -0.93311243
H     -0.39220671     1.92605254     0.80332204
H      0.21125187    -0.50064139     0.86986805
H     -1.08706441    -0.21223394    -0.30176549
H      0.97383964    -2.49803713    -0.44966020
H     -0.44496461    -2.15769344    -1.47550290
H      1.00563239    -0.63884995    -3.41964559
H      3.51569423    -2.31051022    -3.23551440
H      3.32018462    -2.70295513    -1.45810541
H      1.56090585    -4.45738422    -2.07842195
H      1.78470343    -4.02699503    -3.83997787
      22
Molecule       9917 -2027.97694432   COCCC1(C)CC1
C      0.11551903     1.31005200    -0.20958134
O      0.02400478    -0.05850799     0.09773511
C     -1.28277926    -0.57089579    -0.05774861
C     -1.26178761    -2.05157138     0.31111475
C     -2.59277728    -2.75881978     0.10609719
C     -3.73454676    -2.28928666     0.99054326
C     -2.93252961    -3.22007421    -1.29362096
C     -2.54599633    -4.22880799    -0.23719346
H      1.15545952     1.61209019    -0.06141730
H     -0.16821849     1.51629700    -1.25446088
H     -0.52776792     1.92186573     0.44367775
H     -1.98597032    -0.01277431     0.58314494
H     -1.62595931    -0.44216083    -1.09902553
H     -0.48808318    -2.53479749    -0.29634011
H     -0.94217569    -2.14691410     1.35687856
H     -3.99695695    -1.24250417     0.80110474
H     -4.63510571    -2.88727648     0.81903509
H     -3.47340223    -2.37891318     2.05192176
H     -3.96970305    -3.18309924    -1.61019273
H     -2.22148330    -3.01902349    -2.08844465
H     -1.57589475    -4.70776317    -0.31965986
H     -3.32366379    -4.87103093     0.16307368
      20
Molecule       9918 -1842.47196758   COCCC1(C)CO1
C     -0.33641170     1.27220652    -0.03942704
O      0.09106258    -0.06393984     0.06341891
C      0.57723232    -0.57937997    -1.15715010
C      0.98058625    -2.03314737    -0.92532908
C      1.45237914    -2.73213129    -2.18762587
C      2.74491095    -2.24543619    -2.80948709
C      1.00968012    -4.11090149    -2.44635110
O      0.40374779    -3.01327064    -3.13282637
H      0.48361226     1.94313544    -0.34282121
H     -1.15568084     1.38528703    -0.76727428
H     -0.69531437     1.57881009     0.94621531
H     -0.19831130    -0.52924635    -1.93886795
H      1.43367689     0.02148894    -1.50732981
H      1.76857984    -2.06992336    -0.16356396
H      0.11291084    -2.56265861    -0.52034115
H      3.57506750    -2.33814028    -2.10083583
H      2.98234265    -2.82796170    -3.70284995
H      2.67229806    -1.19362028    -3.10354634
H      1.62187735    -4.76716074    -3.06452532
H      0.37336912    -4.62048714    -1.72355568
      20
Molecule       9919 -1841.56145134   COCCC1(O)CC1
C      0.10509503     1.34849418     0.17384060
O     -0.08462099    -0.03027748    -0.02742620
C      0.71582368    -0.54995112    -1.06509397
C      0.41754497    -2.03863304    -1.20848262
C      1.23266688    -2.70556569    -2.29867225
O      0.95673405    -2.24973424    -3.60249051
C      2.64322749    -3.16921991    -2.01687193
C      1.52279531    -4.17210394    -2.22221881
H      1.14640907     1.58375181     0.44759120
H     -0.15114860     1.93306903    -0.72455014
H     -0.55167159     1.65448745     0.99188993
H      0.49899847    -0.02289387    -2.01127308
H      1.78616606    -0.39200848    -0.84292240
H      0.61556465    -2.52741083    -0.24855791
H     -0.64919471    -2.16545418    -1.42496158
H      1.38527880    -1.39532536    -3.71840064
H      3.36682242    -3.06673676    -2.81797391
H      3.04666670    -3.04054801    -1.01796749
H      1.16032326    -4.72830497    -1.36482845
H      1.50910425    -4.71303104    -3.16101528
      20
Molecule       9920 -1846.53320887   OCCCC1(O)CC1
O     -0.02685181     1.42206005    -0.22769980
C      0.03429564     0.03166857     0.05332625
C     -1.37306178    -0.53495991    -0.07342285
C     -1.44263694    -2.03676789     0.22765761
C     -2.84256330    -2.60754439     0.09675135
O     -3.78077250    -2.06772929     0.99511476
C     -3.35664116    -3.04771832    -1.25319613
C     -3.03615605    -4.06653227    -0.17345545
H      0.85866392     1.78618075    -0.13946283
H      0.70845331    -0.48756854    -0.64809243
H      0.41889240    -0.15391028     1.06970249
H     -2.02207473     0.01744276     0.61707451
H     -1.74027205    -0.33458476    -1.08743168
H     -0.77346742    -2.58169122    -0.44993657
H     -1.08453548    -2.22606980     1.24814057
H     -3.99443758    -1.17624815     0.69954228
H     -4.40448549    -2.86763977    -1.46609303
H     -2.69819097    -2.97881696    -2.11283784
H     -2.15887062    -4.69275662    -0.29468736
H     -3.87368766    -4.54211253     0.32323693
      16
Molecule       9921 -1566.17829336   CC1(C#C)C(O)C1O
C     -0.02266586     1.55377166    -0.00814332
C      0.00990562     0.03396979    -0.01393282
C     -1.16025232    -0.62077399    -0.52914182
C     -2.13028634    -1.18129471    -0.96953459
C      1.35576823    -0.69026694    -0.26369021
O      2.51556948     0.05346506    -0.42183896
C      0.73236260    -0.71466730     1.10361151
O      1.36214144     0.09397543     2.06579664
H      0.95709703     1.96753841     0.23118491
H     -0.31413103     1.91969323    -0.99617948
H     -0.74526171     1.92542893     0.72364599
H     -2.99044271    -1.66648282    -1.35897476
H      1.33330115    -1.57514141    -0.89090282
H      2.71227047     0.43382248     0.44644437
H      0.26561994    -1.61835289     1.48655716
H      1.91628895    -0.47557152     2.61076049
      17
Molecule       9922 -1615.09642153   CC1(C#N)C(N)C1N
C     -0.11521932     1.56435542     0.01147871
C      0.00147465     0.04854106     0.00366899
C     -1.15203599    -0.64152472    -0.51170024
N     -2.07636818    -1.20277457    -0.92579160
C      1.35010849    -0.65125738    -0.26506779
N      2.49439603     0.19832214    -0.45632968
C      0.76045736    -0.66794647     1.12600227
N      1.31105886     0.11856095     2.19491721
H      0.83177227     2.02285513     0.29405874
H     -0.39725678     1.93504800    -0.97837276
H     -0.87916152     1.88082686     0.72654767
H      1.27747471    -1.57127084    -0.84584562
H      3.34892874    -0.32690824    -0.29798036
H      2.53404527     0.55339995    -1.40635580
H      0.31867836    -1.60083115     1.45805792
H      1.69862871    -0.49353064     2.90432121
H      2.07303697     0.68731540     1.83506780
      16
Molecule       9923 -1552.12396378   CC1(C#N)C(N)C1O
C     -0.02820734     1.54618697     0.08806227
C      0.01389974     0.02840403     0.02202096
C     -1.14194722    -0.64268219     0.55314560
N     -2.06591919    -1.19164250     0.98411618
C      0.69271741    -0.70661734    -1.14721639
N      1.35829048     0.11184748    -2.13089717
C      1.36159569    -0.70843281     0.20068693
O      2.51215537     0.03659003     0.34982727
H      0.96579142     1.96293944    -0.07399636
H     -0.71511545     1.96368205    -0.65472504
H     -0.36921404     1.86424513     1.07661510
H      0.19671688    -1.61789079    -1.47613497
H      1.87372330    -0.47196289    -2.78164926
H      0.69938515     0.66075216    -2.67306240
H      1.35427249    -1.61059121     0.80256646
H      2.66641303     0.44800590    -0.51795383
      15
Molecule       9924 -1484.08436708   CC1(C#N)C(O)C1O
C     -0.03389978     1.54235638    -0.01404501
C      0.01919030     0.02380869    -0.01257951
C     -1.14215025    -0.64432734    -0.53491867
N     -2.06583347    -1.19802823    -0.96003508
C      1.37296760    -0.70028708    -0.25084573
O      2.51737698     0.05773617    -0.40942399
C      0.73758520    -0.72499856     1.10842237
O      1.34069874     0.09675038     2.07093562
H      0.95498601     1.95960581     0.17531896
H     -0.37188412     1.90117909    -0.98933523
H     -0.72209526     1.91252898     0.75018026
H      1.35653016    -1.58590602    -0.87713850
H      2.72439226     0.42687292     0.46158699
H      0.27501062    -1.63297533     1.48583065
H      1.85012494    -0.46518646     2.66496997
      20
Molecule       9925 -1940.78764115   CC1C(C)C1(C)C#C
C     -0.22121162     1.00510295    -1.80234372
C     -0.01854616    -0.19769124    -0.90644146
C      1.32401160    -0.62562288    -0.36770146
C      2.61911089     0.09977139    -0.66256886
C      0.26584051    -0.07292159     0.59615736
C      0.43621732     1.29022756     1.25440335
C     -0.38293756    -1.03763855     1.44669946
C     -0.92626352    -1.83266973     2.16926230
H      0.45835981     1.82961349    -1.57675468
H     -0.06075331     0.72885608    -2.85060041
H     -1.24395841     1.38774944    -1.71582328
H     -0.68561340    -1.02054859    -1.14787322
H      1.45158865    -1.70176883    -0.29026837
H      2.49519063     1.18044356    -0.75909334
H      3.35469544    -0.07827668     0.12934606
H      3.05207923    -0.26314581    -1.60157405
H      0.92829535     2.01208102     0.60088639
H     -0.53811621     1.70166410     1.53576581
H      1.03449749     1.20058679     2.16643353
H     -1.40492317    -2.53704611     2.80285230
      19
Molecule       9926 -1859.55591288   CC1C(C)C1(C)C#N
C     -0.22721197     1.00537897    -1.80065597
C     -0.01492429    -0.20172875    -0.91301902
C      1.32665308    -0.62751399    -0.37583250
C      2.62235772     0.10089403    -0.65986140
C      0.27185559    -0.06860046     0.58873154
C      0.43170703     1.28678507     1.26361116
C     -0.37565044    -1.04528162     1.43087804
N     -0.89487322    -1.82547242     2.11059344
H      0.45585754     1.82800608    -1.57992816
H     -0.07781805     0.72935060    -2.85001591
H     -1.24910801     1.38570395    -1.70121623
H     -0.68168022    -1.02521791    -1.15330132
H      1.45539587    -1.70348720    -0.29749792
H      2.49597037     1.18035186    -0.76387412
H      3.34933480    -0.07339824     0.14009560
H      3.06244081    -0.26781326    -1.59263037
H      0.92316960     2.00989153     0.61244131
H     -0.54459993     1.69381223     1.54284998
H      1.02946555     1.19337803     2.17507961
      18
Molecule       9927 -1738.96051561   CC1C(C)C1(N)C#N
C     -0.05398935     1.55568845     0.12120074
C      0.03979602     0.05300418    -0.02479823
C      0.68562174    -0.62661426    -1.20162222
C      1.30709664     0.12338926    -2.35896322
C      1.37797061    -0.67109188     0.16585695
N      2.55649489     0.13974973     0.34419243
C      1.34831200    -1.93166384     0.87755958
N      1.35863054    -2.93206298     1.46104597
H      0.86912763     2.05269185    -0.17864762
H     -0.87321442     1.94635263    -0.49188056
H     -0.26133000     1.82966288     1.16105475
H     -0.80591927    -0.48421041     0.39486684
H      0.22504390    -1.56909522    -1.48366326
H      1.88143197     0.98741467    -2.02330226
H      1.98060671    -0.52953902    -2.92413443
H      0.52957990     0.47015207    -3.04804936
H      2.68408929     0.37293981     1.32423034
H      3.38546194    -0.36528144     0.04604116
      18
Molecule       9928 -1754.60683671   CC1C(C)C1(O)C#C
C     -0.03700748     1.54786018     0.14011288
C      0.02446610     0.04560400    -0.02345146
C      0.69971950    -0.62640653    -1.20056043
C      1.35457221     0.13895064    -2.32991158
C      1.35174481    -0.69684495     0.16846985
O      2.52038440     0.07282515     0.29805712
C      1.35848690    -1.93705451     0.89874917
C      1.36507218    -2.95580218     1.53966989
H      0.92099351     2.01800333    -0.08942047
H     -0.79750178     1.98365644    -0.51690199
H     -0.30102997     1.81339054     1.16972096
H     -0.84078047    -0.48398010     0.36536501
H      0.23648170    -1.55867156    -1.51060926
H      1.92393163     0.99559215    -1.96796602
H      2.04667637    -0.50776032    -2.87877057
H      0.60038745     0.49827702    -3.03855503
H      2.63179433     0.27813829     1.23313137
H      1.37614002    -3.86293624     2.09142168
      17
Molecule       9929 -1671.97576233   CC1C(C)C1(O)C#N
C     -0.03933313     1.55425191     0.14061703
C      0.01856606     0.05209883    -0.02687471
C      0.69103672    -0.62368402    -1.20017879
C      1.35649921     0.13063003    -2.33052215
C      1.34759783    -0.68363368     0.16853860
O      2.52222406     0.05967343     0.31059321
C      1.33924941    -1.93440085     0.89502851
N      1.32758885    -2.92176642     1.49853680
H      0.90946291     2.02925993    -0.11521720
H     -0.81784659     1.98379530    -0.49817347
H     -0.27989076     1.81796045     1.17597998
H     -0.84534428    -0.47627508     0.36652007
H      0.22799188    -1.55787819    -1.50449974
H      1.92703699     0.98785820    -1.97223253
H      2.04731193    -0.52435613    -2.87014723
H      0.60535324     0.48612878    -3.04346403
H      2.58165926     0.36315085     1.22403253
      17
Molecule       9930 -1614.30889714   CC1C(N)C1(N)C#N
C     -0.13019566     1.55011718     0.03456195
C      0.01837494     0.04544061     0.02341260
C      1.32886134    -0.64981917    -0.26799301
N      2.50699568     0.15660823    -0.42331204
C      0.74035903    -0.66484964     1.16192160
N      1.36013225     0.13636603     2.19934341
C      0.18388889    -1.90945535     1.62139448
N     -0.25083524    -2.92022549     1.98083486
H      0.75543294     2.04717662     0.43137709
H     -0.30938843     1.92515597    -0.97904576
H     -0.98229371     1.84150234     0.65550408
H     -0.85100759    -0.48580886    -0.35274336
H      1.26433179    -1.58503114    -0.82327877
H      3.34069278    -0.42015109    -0.44773465
H      2.47816496     0.69162871    -1.28475096
H      1.76125346    -0.47991271     2.89984971
H      2.13779650     0.63298402     1.76505816
      16
Molecule       9931 -1551.37157993   CC1C(N)C1(O)C#N
C     -0.02525870     1.53309382     0.10365182
C      0.02497067     0.02832920    -0.02906054
C      0.68540388    -0.67270207    -1.19289777
N      1.43785906     0.10154758    -2.14441846
C      1.34365239    -0.70997307     0.19751434
O      2.50677943     0.03170873     0.33632747
C      1.33249582    -1.94623790     0.93863155
N      1.28573689    -2.94430755     1.52190002
H      0.94828004     1.98349352    -0.09581898
H     -0.76101990     1.96605958    -0.58303748
H     -0.31663041     1.81144108     1.12057618
H     -0.85169271    -0.49373971     0.34320360
H      0.21651335    -1.58979252    -1.54050627
H      1.82885100    -0.48768973    -2.86986868
H      0.87483589     0.81845460    -2.58821371
H      2.71281721     0.32999861    -0.56983125
      18
Molecule       9932 -1753.91845883   CC1C(O)C1(C)C#C
C     -0.06459145     1.54158977    -0.03207534
C      0.06033238     0.03564596     0.03123273
C      1.38791847    -0.65537205    -0.15581932
O      2.55786635     0.10053529    -0.26294452
C      0.73326196    -0.67722477     1.21899250
C      1.35574380     0.12597522     2.35312070
C      0.13874682    -1.92439880     1.62308688
C     -0.36085898    -2.96294994     1.96999467
H      0.87219870     2.03964407     0.22543512
H     -0.34107316     1.85673193    -1.04476207
H     -0.84185325     1.90555787     0.64753363
H     -0.79319735    -0.50293290    -0.37021445
H      1.40310486    -1.59792220    -0.70097447
H      2.57670506     0.49851783    -1.13991881
H      1.93185404     0.96886684     1.97214379
H      0.58297996     0.49790924     3.03278601
H      2.03355623    -0.50940095     2.93021914
H     -0.79868245    -3.88021728     2.27614029
      17
Molecule       9933 -1672.30583231   CC1C(O)C1(C)C#N
C     -0.06865538     1.54528253    -0.02929259
C      0.06104731     0.03931768     0.01363215
C      1.38868486    -0.64895016    -0.17177969
O      2.55983876     0.10159576    -0.25519669
C      0.73119112    -0.67254693     1.20330108
C      1.34349555     0.11170091     2.35499724
C      0.13354910    -1.92693663     1.58857549
N     -0.35115914    -2.93131603     1.89823320
H      0.86739822     2.04225657     0.23212849
H     -0.34779744     1.86831186    -1.03806556
H     -0.84667109     1.89644089     0.65542744
H     -0.78963517    -0.49831232    -0.39501501
H      1.40519591    -1.58944640    -0.72019931
H      2.61017248     0.48348446    -1.13817809
H      1.93772158     0.94442770     1.98105521
H      0.56546470     0.49560806     3.02106495
H      2.00326460    -0.53427201     2.94050168
      16
Molecule       9934 -1549.25122543   CC1C(O)C1(N)C#N
C     -0.00457769     1.53592159     0.01492243
C      0.06693597     0.02688778     0.02378978
C      1.34355390    -0.70653224    -0.22422704
O      2.48765880     0.06121605    -0.42948708
C      0.75359217    -0.71667777     1.19686669
N      1.49636673    -0.03177231     2.21760766
C      0.12467416    -1.94304360     1.62701458
N     -0.40230887    -2.92511272     1.93927967
H      0.89820013     1.98836396     0.42753218
H     -0.11964894     1.90448665    -1.00911726
H     -0.86428031     1.88550028     0.59552067
H     -0.81669653    -0.47339612    -0.36185474
H      1.30229074    -1.63922847    -0.78169188
H      3.25702866    -0.50891289    -0.32030098
H      2.26702603     0.47260910     1.79191695
H      0.91929429     0.63321164     2.72124376
      16
Molecule       9935 -1567.34859852   CC1C(O)C1(O)C#C
C     -0.03545834     1.56277159     0.03876596
C      0.03688051     0.05377571    -0.00896757
C      1.33135613    -0.67359096    -0.29824586
O      2.52361197     0.02695727    -0.42145211
C      0.71807445    -0.73646496     1.10337762
O      1.40532475     0.06308414     2.04842461
C      0.14139889    -1.94197105     1.61675389
C     -0.31216262    -2.96700544     2.05581179
H      0.92063559     2.00311814     0.32432086
H     -0.30055905     1.95291671    -0.94899063
H     -0.79231279     1.90023607     0.75305694
H     -0.85307310    -0.43789300    -0.39154455
H      1.30678972    -1.56382807    -0.91845987
H      2.71067560     0.39256114     0.45580681
H      1.89906718    -0.53586465     2.62055760
H     -0.72577460    -3.86616403     2.44081311
      15
Molecule       9936 -1483.46815278   CC1C(O)C1(O)C#N
C     -0.04071126     1.55948261     0.03843557
C      0.04483647     0.05109226    -0.01269909
C      1.33349033    -0.67617655    -0.30705054
O      2.53102032     0.00626353    -0.44567391
C      0.73440343    -0.72778490     1.10440089
O      1.40894751     0.06201076     2.05225727
C      0.14524668    -1.93668355     1.61421927
N     -0.30367573    -2.92342474     2.02033608
H      0.90159118     2.01139574     0.35014286
H     -0.28535557     1.94650859    -0.95530602
H     -0.81949020     1.88508183     0.73371991
H     -0.84554061    -0.44609788    -0.38717189
H      1.30079591    -1.57141264    -0.91892948
H      2.69687080     0.45715569     0.39413234
H      2.01385536    -0.50925581     2.54165942
      19
Molecule       9937 -1809.81762984   CC1N(C)C1(C)C#C
C      1.88661441    -3.87880541     1.61170925
C      1.04401691    -2.81747833     0.93704242
N      0.07643623    -1.97646350     1.63164439
C     -0.12537317    -2.08275539     3.06810864
C      1.29315398    -1.33299688     1.09032125
C      2.39852593    -0.80135486     1.99294827
C      1.04678486    -0.47949126    -0.05235341
C      0.88128855     0.23890122    -1.00252802
H      2.29526327    -3.57105684     2.57507207
H      1.29018824    -4.78303651     1.77692061
H      2.72622977    -4.15353179     0.96472385
H      0.68361673    -3.13017744    -0.04280449
H      0.76761393    -2.30360115     3.66868880
H     -0.55185739    -1.14268208     3.43161381
H     -0.85838495    -2.87455108     3.25409102
H      3.31332793    -0.66101706     1.40984260
H      2.11530576     0.17315539     2.40289721
H      2.62839805    -1.46725604     2.82494272
H      0.71701175     0.86828842    -1.84172319
      18
Molecule       9938 -1727.81155488   CC1N(C)C1(C)C#N
C      1.88844317    -3.87820609     1.60540958
C      1.04066378    -2.81867110     0.93576140
N      0.07786533    -1.97654864     1.63224960
C     -0.13245513    -2.07956977     3.06919699
C      1.29457483    -1.33637611     1.10469891
C      2.40402572    -0.79299418     1.99231856
C      1.03488764    -0.48224935    -0.04337680
N      0.86181503     0.19867098    -0.96178383
H      2.28975065    -3.57555782     2.57323167
H      1.29484637    -4.78568259     1.75936382
H      2.73136880    -4.14213517     0.95889375
H      0.68133082    -3.12515830    -0.04611667
H      0.75789604    -2.30559114     3.67047768
H     -0.55571000    -1.13681935     3.42780186
H     -0.87056129    -2.86718134     3.24836428
H      3.30941891    -0.63506019     1.39935765
H      2.11287363     0.17148174     2.41926260
H      2.65062054    -1.46867879     2.81060206
      14
Molecule       9939 -1365.65199495   NC1(C#N)C(O)C1O
N     -0.23118066     1.38800745    -0.02333674
C     -0.03486774    -0.04119447    -0.02469369
C      1.04021257    -0.58797486    -0.80112802
N      1.90394027    -1.02751718    -1.43554981
C     -0.44349539    -0.77369684     1.27778690
O     -0.82479425    -0.00266439     2.35732067
C     -1.36115886    -0.82946421     0.09517448
O     -2.49241086    -0.03323941     0.18833144
H      0.21078229     1.81683191     0.78367972
H      0.12935469     1.81307296    -0.86902329
H      0.15456913    -1.64056681     1.54018591
H     -1.75398295     0.23024845     2.20131235
H     -1.49158903    -1.74472686    -0.47226978
H     -2.17400151     0.87396847     0.00309323
      16
Molecule       9940 -1493.20898227   NC1C(N)C1(N)C#N
N      0.18813978     1.40062066    -0.00704535
C      0.06422554    -0.02114565     0.04046302
C     -0.43259875    -0.69762608     1.28507876
N     -0.90934356     0.01731036     2.43811726
C     -1.32626960    -0.72899623     0.03536007
N     -2.46962771     0.14851243     0.05739485
C     -1.45049788    -1.97219304    -0.68127060
N     -1.56009835    -2.95775238    -1.28075954
H      0.20408493     1.73147703    -0.96654376
H     -0.60285692     1.84062958     0.45044999
H      0.83704731    -0.54044245    -0.51699900
H      0.03830420    -1.64722307     1.52466115
H     -0.17030720     0.60010613     2.82032512
H     -1.67526050     0.62860328     2.17229633
H     -2.69637708     0.46900616    -0.87906369
H     -3.28715607    -0.33503310     0.41707950
      15
Molecule       9941 -1429.75334223   NC1C(N)C1(O)C#N
N     -0.03328665     1.45782706    -0.05018442
C     -0.01864023     0.02029014    -0.01155565
C     -1.33306756    -0.71103727    -0.02133285
N     -2.51567184     0.07733564    -0.21560208
C     -0.42602221    -0.75233958    -1.27621776
O     -0.87625536     0.02399926    -2.33510914
C      0.25019839    -1.96831231    -1.63117541
N      0.81106881    -2.95356850    -1.86599579
H      0.89728751     1.81508300     0.13466408
H     -0.27841214     1.75145319    -0.99475575
H      0.76303009    -0.41522018     0.60065370
H     -1.41201334    -1.62272558     0.56264523
H     -3.35762830    -0.42626433     0.02781689
H     -2.46356478     0.94041747     0.31822021
H     -1.81033337     0.21420623    -2.11108237
      15
Molecule       9942 -1430.10349251   NC1C(O)C1(N)C#N
N      0.00760194     1.40418828     0.16950405
C      0.02912495    -0.03259251     0.06175480
C     -0.44474652    -0.74297869     1.29412329
O     -0.82092896     0.03958030     2.36348518
C     -1.35214652    -0.73174128     0.03981635
N     -2.49358949     0.14401471     0.09019084
C     -1.46692570    -1.95767832    -0.70100493
N     -1.56137358    -2.93913776    -1.30963258
H      0.70106613     1.82736290    -0.43328023
H     -0.91770619     1.74251006    -0.09245618
H      0.82449438    -0.47121491    -0.53021124
H     -0.02032932    -1.70318185     1.56993992
H     -0.51958919     0.93940051     2.13554384
H     -3.08241887     0.02881336    -0.72556356
H     -3.04495031    -0.03079814     0.92413511
      14
Molecule       9943 -1364.25578638   NC1C(O)C1(O)C#N
N     -0.10479355     1.37491313     0.20634052
C     -0.01569551    -0.05933145     0.08728613
C     -0.54246245    -0.80477556     1.29321529
O     -1.08035830    -0.01692612     2.29559382
C     -1.35808319    -0.79402214    -0.00940570
O     -2.50812517    -0.01436793    -0.00628818
C     -1.42310996    -1.98677065    -0.81271442
N     -1.43301217    -2.95299270    -1.44913088
H      0.76672851     1.82144510    -0.04795455
H     -0.84962355     1.73891373    -0.38006803
H      0.81775376    -0.48333452    -0.46406795
H     -0.09081822    -1.73161431     1.62889672
H     -0.79303140     0.89187670     2.06953653
H     -2.72965857     0.11635050     0.93041357
      14
Molecule       9944 -1376.68235640   OC1C(O)C1(O)C#C
O     -0.11062300     1.37813078    -0.00398911
C     -0.00762061    -0.01132559    -0.01963328
C     -0.45395303    -0.72161536     1.23528621
O     -0.86999970     0.11494955     2.27936886
C     -1.35988602    -0.74652238     0.00076341
O     -2.48480001     0.07005151    -0.00375912
C     -1.48344149    -1.99395780    -0.69897532
C     -1.55114050    -3.04743928    -1.27568452
H     -0.32850678     1.61592433     0.91168715
H      0.80288572    -0.38516431    -0.63568655
H      0.01599271    -1.65712173     1.52592634
H     -0.15963616     0.14504288     2.92983029
H     -2.18156253     0.93722478    -0.31292910
H     -1.62791920    -3.97362054    -1.78926558
      13
Molecule       9945 -1297.85838196   OC1C(O)C1(O)C#N
O     -0.15757865     1.37995716    -0.11969425
C      0.01182782     0.00432888    -0.08618781
C     -0.32577017    -0.69101371     1.20545705
O     -0.72830165     0.14625924     2.23981247
C     -1.30035701    -0.79453556     0.02595961
O     -2.45864823    -0.03457035     0.17270816
C     -1.44533798    -2.03967405    -0.67694501
N     -1.51832013    -3.05008750    -1.23575429
H     -0.18315740     1.66822428     0.80729097
H      0.79419807    -0.37624166    -0.73410416
H      0.22829999    -1.57147294     1.51463504
H     -1.68985684     0.24612094     2.15652247
H     -2.27763538     0.81684765    -0.25666646
      16
Molecule       9946 -1543.34698884   CC1(C=O)C(O)C1O
C     -0.05286403     1.55189195     0.10161238
C     -0.03590048     0.03814693     0.09287929
C     -1.28693417    -0.65236953    -0.30303223
O     -2.29657802    -0.10783522    -0.67842670
C      1.26931685    -0.70686880    -0.33771692
O      2.37984895     0.04278947    -0.67787710
C      0.83651222    -0.72972717     1.08637438
O      1.56633883     0.08784208     1.96235461
H     -0.09951591     1.94997657     1.11840347
H      0.83732143     1.95738320    -0.38595067
H     -0.93648364     1.88885919    -0.44411897
H     -1.23267069    -1.76624889    -0.24738075
H      1.16431853    -1.59179095    -0.95692142
H      2.65824433     0.49888833     0.12963994
H      0.43182787    -1.63944221     1.52695032
H      2.21481019    -0.46547418     2.41208474
      20
Molecule       9947 -1919.74222858   CC1C(C)C1(C)C=O
C     -0.25384043     0.98039532    -1.78800269
C     -0.00838106    -0.21521332    -0.89299854
C      1.34066555    -0.62562480    -0.38900791
C      2.62678783     0.10407006    -0.71185116
C      0.31302312    -0.05432234     0.60250988
C      0.48167990     1.30119848     1.25504316
C     -0.32235224    -1.07582026     1.47094993
O     -0.69044953    -0.89113372     2.60573338
H      0.43783305     1.80352875    -1.59977908
H     -0.14449204     0.69346092    -2.83958266
H     -1.27007212     1.36503731    -1.65331849
H     -0.67981103    -1.04436611    -1.10959628
H      1.48103935    -1.70173856    -0.30235393
H      2.48791634     1.17974448    -0.83445479
H      3.36820798    -0.04553888     0.07981180
H      3.05494034    -0.28017802    -1.64412923
H      0.95024921     2.03230734     0.59510902
H     -0.48998701     1.69604826     1.56607935
H      1.09427500     1.21437775     2.15725731
H     -0.44418269    -2.07424317     0.98450843
      18
Molecule       9948 -1736.34191860   CC1C(C)C1(O)C=O
C     -0.03552998     1.53429613     0.16470351
C      0.02004834     0.03578398    -0.03405210
C      0.66631360    -0.61833971    -1.22614758
C      1.32514766     0.15693774    -2.34550896
C      1.36343742    -0.68070820     0.13650267
O      2.50077481     0.08989570     0.32985499
C      1.39412509    -1.96277158     0.85703410
O      2.33768980    -2.28707767     1.54717127
H      0.90666851     2.01349642    -0.10400775
H     -0.83633934     1.97570356    -0.43802457
H     -0.23577247     1.77146691     1.21422615
H     -0.83693834    -0.49855702     0.37047618
H      0.20085200    -1.54894657    -1.54382728
H      1.91254073     0.99434068    -1.96698570
H      2.00397621    -0.49103493    -2.90869154
H      0.57444685     0.54380553    -3.04278720
H      3.05556753    -0.44180314     0.92350284
H      0.50514154    -2.61475593     0.73267942
      18
Molecule       9949 -1732.55615397   CC1C(O)C1(C)C=O
C     -0.16290297     1.36730874    -0.09986757
C      0.13859394    -0.10699878     0.04159153
C      1.52657642    -0.64214229    -0.08411589
O      2.61235997     0.22206831    -0.21944069
C      0.84812922    -0.65339864     1.29418699
C      1.34429352     0.27235953     2.38610118
C      0.39316749    -2.00270672     1.72167705
O     -0.08388992    -2.83380190     0.98267826
H      0.69138983     1.98614220     0.18253444
H     -0.42108107     1.60416165    -1.13830192
H     -1.01465378     1.65959245     0.52233442
H     -0.63156760    -0.78261953    -0.32168592
H      1.65178741    -1.62214742    -0.54211051
H      2.56203398     0.63348751    -1.08882258
H      2.04081581     1.01091170     1.98799040
H      0.52122267     0.80020129     2.87967785
H      1.87753557    -0.29993738     3.15326984
H      0.53463595    -2.21950321     2.80468322
      16
Molecule       9950 -1546.84974670   CC1C(O)C1(O)C=O
C     -0.16553510     1.38188820    -0.06329397
C      0.10887555    -0.10053578     0.02668803
C      1.47770249    -0.66715427    -0.11535089
O      2.53834887     0.23725391    -0.23203627
C      0.80097533    -0.68081198     1.27020790
O      1.32581827     0.17941515     2.22795957
C      0.34089146    -1.98379310     1.79094853
O     -0.19992501    -2.82771842     1.11111241
H      0.59986811     1.96549323     0.45007797
H     -0.19575796     1.70550124    -1.10841287
H     -1.13079240     1.61729254     0.39419842
H     -0.66775102    -0.75848642    -0.35439489
H      1.60076139    -1.62141044    -0.62144566
H      3.36188129    -0.25837399    -0.16944081
H      2.12020814     0.57221093     1.83827844
H      0.54930859    -2.13484349     2.87187959
      19
Molecule       9951 -1789.06400917   CC1N(C)C1(C)C=O
C      2.00530680    -3.75542758     1.55164755
C      1.02662539    -2.77382548     0.94382323
N     -0.01495509    -2.08514983     1.68254805
C     -0.17950462    -2.27982031     3.11627725
C      1.11630384    -1.27675755     1.17958700
C      2.16637723    -0.65009623     2.07100180
C      0.69689437    -0.42932880     0.01693059
O      1.26564176     0.56885811    -0.34915423
H      2.35794439    -3.46572648     2.54206109
H      1.53789201    -4.74235907     1.63911805
H      2.87933411    -3.86104287     0.90097238
H      0.69163840    -3.08564906    -0.04715276
H      0.74819066    -2.38435749     3.69405653
H     -0.73482475    -1.42875321     3.52180866
H     -0.78278840    -3.17910765     3.27547134
H      2.92641257    -0.18205691     1.44075845
H      1.72741639     0.14243766     2.68616493
H      2.65599848    -1.36387728     2.73323981
H     -0.21039499    -0.81615441    -0.49828369
      14
Molecule       9952 -1358.31766428   OC1C(O)C1(O)C=O
O      0.13519910     1.33288017    -0.08437485
C      0.15492432    -0.04089620     0.05518304
C     -0.29031605    -0.71248339     1.32671849
O     -0.73891843     0.01432937     2.41187734
C     -1.21663020    -0.74281246     0.09522270
O     -2.28167713     0.15661351     0.19701810
C     -1.53970228    -1.95605987    -0.65864036
O     -2.64512312    -2.12282033    -1.13371949
H     -0.79176807     1.60544392    -0.13224768
H      0.94663867    -0.52078015    -0.51558926
H      0.20437286    -1.64042866     1.60433633
H     -1.59921091     0.38754291     2.17427087
H     -3.01006958    -0.27283797    -0.28478562
H     -0.72975174    -2.70263617    -0.76945710
      18
Molecule       9953 -1660.41390036   CC1(CO)C(O)C1O
C     -0.01875182     1.57467336     0.16854571
C     -0.04474403     0.06331083     0.08191904
C     -1.31161836    -0.53896300    -0.49167201
O     -1.51687402    -0.22386903    -1.86444437
C      1.23873097    -0.68998723    -0.23565054
O      2.46054730    -0.00330661    -0.30132073
C      0.67179700    -0.74631798     1.15789754
O      1.37903215    -0.09615127     2.16496297
H      0.82903211     1.92526143     0.75849375
H      0.03834010     2.03922840    -0.82399009
H     -0.92827407     1.94325188     0.65693640
H     -1.26305484    -1.63255592    -0.44886944
H     -2.17566161    -0.23040551     0.11855408
H     -1.72417267     0.71360027    -1.92281891
H      1.17748711    -1.56209049    -0.88436610
H      2.42799125     0.62227208    -1.03210732
H      0.20641137    -1.66647171     1.50266712
H      2.22514084     0.16227998     1.77355263
      22
Molecule       9954 -2033.63394218   CC1C(C)C1(C)CO
C     -0.26337329     1.00172870    -1.76294550
C     -0.06117071    -0.17566694    -0.83309185
C      1.30177898    -0.63018043    -0.34415187
C      2.59549745     0.05991216    -0.72405541
C      0.30257057    -0.03632237     0.63458633
C      0.53264803     1.32482337     1.26590670
C     -0.36474366    -1.01432145     1.57658425
O     -1.66421828    -0.52512517     1.89485544
H      0.45409220     1.80813292    -1.59480395
H     -0.16153422     0.69007245    -2.80871953
H     -1.26625991     1.42515630    -1.63994937
H     -0.75788829    -0.98613802    -1.03695108
H      1.41649536    -1.71055068    -0.27171089
H      2.48816213     1.14243409    -0.82065595
H      3.37290187    -0.12518981     0.02587510
H      2.96766100    -0.31784857    -1.68305458
H      0.92961920     2.06144152     0.56577444
H     -0.40929065     1.71131886     1.66498540
H      1.24137130     1.24910053     2.09989994
H     -0.42628166    -2.00569107     1.09989693
H      0.24379523    -1.12581542     2.48994657
H     -2.02660391    -1.07272488     2.59724903
      20
Molecule       9955 -1849.96882321   CC1C(C)C1(O)CO
C     -0.13268700     0.87525256    -1.98675408
C     -0.01679536    -0.28343489    -1.01978846
C      1.29834793    -0.65889285    -0.34610143
C      2.58936086     0.09325228    -0.58983195
C      0.17822235    -0.05969746     0.46441754
O      0.37483511     1.26147319     0.91611691
C     -0.55301053    -0.90520439     1.48487953
O     -1.77479331    -0.30320103     1.89341964
H      0.43630478     1.74553212    -1.65220936
H      0.23481421     0.59875488    -2.98084022
H     -1.17862223     1.18329944    -2.09978013
H     -0.65672347    -1.12651653    -1.27091100
H      1.43799129    -1.72847113    -0.19983175
H      2.44076288     1.17323887    -0.54615636
H      3.33134896    -0.16384435     0.17364234
H      3.01708963    -0.16016834    -1.56595876
H     -0.42427990     1.75537460     0.70250431
H     -0.81028267    -1.87829623     1.05448490
H      0.10211541    -1.08355484     2.35196829
H     -1.53155755     0.46829387     2.41561845
      20
Molecule       9956 -1847.54726417   CC1C(O)C1(C)CO
C     -0.13440579     1.50625460    -0.18495438
C      0.01213061     0.01165204     0.00564381
C      1.34904219    -0.66798461    -0.12339523
O      2.44593143     0.15093374    -0.40861843
C      0.67687086    -0.59538340     1.23644195
C      1.26534900     0.29722718     2.31234317
C      0.08600076    -1.88567229     1.75495793
O      1.12790413    -2.64992070     2.35576691
H      0.78995583     2.03656545     0.04783472
H     -0.38662073     1.73259138    -1.22637219
H     -0.93396901     1.91024311     0.44562971
H     -0.82615387    -0.56039958    -0.38691580
H      1.37831778    -1.64269797    -0.61136568
H      3.21079045    -0.21230300     0.05041111
H      1.89922989     1.07809164     1.88872985
H      0.47695711     0.78158678     2.90030952
H      1.87165813    -0.30392520     2.99616683
H     -0.70941174    -1.66474691     2.48598067
H     -0.37857899    -2.44358929     0.92621173
H      0.72759086    -3.39431401     2.81429642
      18
Molecule       9957 -1664.73493056   CC1C(O)C1(O)CO
C     -0.03536473     1.46643216    -0.03177269
C      0.02420944    -0.04343810     0.03237808
C      1.33687373    -0.79501919    -0.15203603
O      2.54264124    -0.07659812    -0.20932327
C      0.68178773    -0.75491198     1.20131110
O      1.34337715     0.01042034     2.17375930
C      0.06027746    -1.98015598     1.82488616
O      1.01990495    -2.75161559     2.51876525
H      0.77642024     1.92125900     0.53940876
H      0.01923437     1.82939871    -1.06490548
H     -0.97543755     1.83027544     0.39408215
H     -0.83899928    -0.55149730    -0.39223976
H      1.34166717    -1.72504782    -0.71779034
H      2.51202426     0.53132401    -0.95521094
H      2.18151306     0.28229288     1.77141868
H     -0.75961867    -1.66494703     2.49193069
H     -0.37295285    -2.61845667     1.04765631
H      1.51293010    -2.11893848     3.05568344
      21
Molecule       9958 -1907.20960946   CC1N(C)C1(C)CO
C      1.71544169    -3.96531868     1.59592145
C      1.05563425    -2.80428224     0.88256764
N      0.24804578    -1.78332402     1.56951954
C      0.06373159    -1.84138878     3.01249726
C      1.53977870    -1.39063437     0.97553809
C      2.72538788    -0.98516208     1.82934925
C      1.31434340    -0.46932363    -0.21581094
O      0.80141214     0.78439216     0.20421591
H      2.26644679    -3.67351294     2.49109836
H      0.97105989    -4.71487602     1.88730390
H      2.42400920    -4.45412545     0.91891346
H      0.61199317    -3.10378354    -0.06831965
H      0.89676789    -2.26687435     3.58769647
H     -0.11761422    -0.82928048     3.38863475
H     -0.82781165    -2.44036228     3.22634246
H      3.65987587    -1.14906827     1.28138343
H      2.65638833     0.08372420     2.05519918
H      2.79548643    -1.52861165     2.77252673
H      2.25804109    -0.26040982    -0.73221440
H      0.63474865    -0.95442878    -0.93175173
H     -0.01108032     0.57502294     0.68158039
      24
Molecule       9959 -2221.26805855   CCC1(C)C(C)C1C
C      2.75000451     0.59609535     0.86523236
C      1.56775861    -0.30603180     0.48162077
C      1.55011694    -0.72753854    -0.98329718
C      1.36977824     0.42988906    -1.95349011
C      2.40886843    -1.88664905    -1.46682142
C      3.36107081    -2.66698291    -0.58318607
C      0.89992241    -2.04181272    -1.38956469
C      0.21343103    -2.99039465    -0.42776702
H      3.70557406     0.10157552     0.66364955
H      2.74139005     1.53877036     0.30983562
H      2.71896706     0.84375047     1.93113936
H      1.57306973    -1.18380379     1.13343082
H      0.62826368     0.21944033     0.70298867
H      2.20423417     1.13840028    -1.90694610
H      1.30442419     0.07113485    -2.98540091
H      0.44951448     0.98677068    -1.73681457
H      2.79579752    -1.76024522    -2.47643590
H      3.00101299    -2.77423496     0.44238212
H      3.51844128    -3.67669701    -0.97984930
H      4.34085173    -2.17863250    -0.53516937
H      0.39520293    -2.00124097    -2.35324708
H      0.73012350    -3.08084252     0.53009384
H     -0.81123018    -2.66340978    -0.21703713
H      0.15415577    -3.99653762    -0.85847315
      22
Molecule       9960 -2034.92974924   CCC1(C)C(C)C1O
C      0.21027405     1.44326018    -0.27055630
C     -0.14630066    -0.00133819     0.11008519
C      0.66449439    -0.55751353     1.27245391
C      0.51928129     0.19178904     2.58584119
C      0.87934852    -2.06561145     1.38203263
C      0.29769963    -3.07598488     0.41486367
C      2.02414820    -1.17069251     0.98191599
O      2.47452543    -1.29868150    -0.33894195
H      1.27084055     1.53703538    -0.53208058
H     -0.37248550     1.77093448    -1.13708470
H      0.01146922     2.14632718     0.54371092
H     -1.21365727    -0.05231856     0.36435483
H     -0.00873157    -0.63557979    -0.76834317
H     -0.52230474     0.18449140     2.93039638
H      1.12699269    -0.26782213     3.37185096
H      0.83353722     1.23790474     2.50085893
H      0.92877095    -2.42887987     2.40623651
H      0.47481216    -2.79476548    -0.62409837
H      0.76504918    -4.05470017     0.56786657
H     -0.78082936    -3.19748716     0.56392402
H      2.81966211    -1.00396603     1.70998225
H      2.76787232    -0.43253952    -0.63935875
      23
Molecule       9961 -2092.80055500   CCC1(C)C(C)N1C
C      0.47037940     1.04293859     0.33673940
C      0.18558908    -0.42031008    -0.03569924
C     -1.28365848    -0.81889641     0.05364878
C     -2.20575646    -0.02457881    -0.85762095
C     -1.66609093    -2.24021227     0.35650815
C     -0.68488444    -3.37307850     0.57613532
N     -1.91422046    -1.17674901     1.33668176
C     -1.18136583    -1.14706020     2.59191855
H      1.54391071     1.24965649     0.28522501
H     -0.03103947     1.74090569    -0.33964522
H      0.13565897     1.26881663     1.35411829
H      0.52084480    -0.60049102    -1.06566661
H      0.80044786    -1.06823964     0.59277792
H     -1.88696815    -0.10259990    -1.90397206
H     -3.22924335    -0.39802980    -0.77747049
H     -2.22038192     1.03644370    -0.58826773
H     -2.59017260    -2.59117397    -0.10743682
H      0.26666342    -3.05798160     1.00674842
H     -1.11676104    -4.12671752     1.24442194
H     -0.46863655    -3.86866860    -0.37667386
H     -0.11198110    -1.39850133     2.53974156
H     -1.26645867    -0.14535012     3.02642613
H     -1.65234256    -1.84872192     3.28905085
      20
Molecule       9962 -1847.88737430   CCC1(C)C(O)C1O
C      0.26107936     1.35325003     0.35310230
C     -0.22420519     0.00698679    -0.20014906
C      0.60826785    -0.52281447    -1.35793384
C      0.44401397     0.21026160    -2.67700049
C      1.99211150    -1.07714801    -1.08875127
O      2.40066708    -1.13018421     0.26048624
C      0.86879928    -2.02327836    -1.45408558
O      0.42521787    -2.89322372    -0.45859668
H      1.28282226     1.26635495     0.73276471
H      0.24888181     2.13748431    -0.41111162
H     -0.38033794     1.68784791     1.17476899
H     -0.24243802    -0.73213000     0.60440560
H     -1.26236527     0.09888670    -0.54536177
H      0.75572124     1.25797276    -2.60070755
H      1.04160813    -0.25060134    -3.47089728
H     -0.60317273     0.19229644    -3.00041922
H      2.79048464    -0.85482782    -1.79463758
H      3.16383339    -1.71621124     0.31244234
H      0.84699444    -2.48771537    -2.43647145
H      0.94874767    -2.68538170     0.32814397
      22
Molecule       9963 -2036.39184630   CCC1(O)C(C)C1C
C      2.72135727     0.68513806     0.82771840
C      1.59916045    -0.31758953     0.52693136
C      1.55888957    -0.75036100    -0.92729181
O      1.33083414     0.32164469    -1.81885715
C      2.40343710    -1.89072352    -1.46702557
C      3.36272070    -2.71252300    -0.63151813
C      0.88510330    -2.02122831    -1.37000486
C      0.18642888    -2.97948638    -0.42912948
H      3.70721950     0.26093128     0.60826885
H      2.60436851     1.59786670     0.23406343
H      2.71183811     0.98075702     1.88097807
H      1.70815959    -1.18977209     1.17776466
H      0.63117585     0.13611848     0.77372756
H      2.14922736     0.82441065    -1.89084251
H      2.75578733    -1.71133665    -2.48029440
H      3.00967544    -2.86646497     0.39107948
H      3.51420409    -3.70345404    -1.07481782
H      4.34429370    -2.22932994    -0.56808129
H      0.37831752    -1.90494051    -2.32427985
H      0.71648998    -3.11275639     0.51707092
H     -0.82325628    -2.62639554    -0.19183234
H      0.08935029    -3.96932422    -0.88868993
      20
Molecule       9964 -1849.89101204   CCC1(O)C(C)C1O
C     -0.23225448     1.56129450    -0.07694460
C      0.09013044     0.06837137     0.06893524
C      0.72699520    -0.51700690    -1.17614665
O      1.94689143     0.08077371    -1.55091833
C      0.69832353    -1.99720131    -1.47467083
C      0.04144361    -3.01593785    -0.56941629
C     -0.12828986    -1.02492709    -2.31059094
O     -1.51685853    -0.96118015    -2.14124289
H      0.67175303     2.15076166    -0.26628236
H     -0.93426880     1.72955094    -0.90002356
H     -0.68574796     1.95400516     0.83783334
H      0.77429136    -0.08378774     0.91277499
H     -0.83077076    -0.47436244     0.29263261
H      1.75319089     0.96762570    -1.87429732
H      1.60391085    -2.33882192    -1.96848258
H     -0.95385754    -2.69498177    -0.25283852
H     -0.07031024    -3.97478688    -1.08802483
H      0.63986786    -3.19739216     0.32950230
H      0.22569417    -0.81044722    -3.31916332
H     -1.90361261    -1.75177925    -2.53273364
      18
Molecule       9965 -1661.59361816   CCC1(O)C(O)C1O
C     -0.32428679     1.46524088     0.07933489
C      0.15896280     0.02085622    -0.09771733
C      0.80006427    -0.52918010     1.15862171
O      1.99750306     0.09532943     1.55606091
C     -0.05274344    -1.09476013     2.28696884
O     -1.43378173    -1.21584076     2.13251199
C      0.82749386    -2.00547321     1.44694018
O      0.14931563    -2.84336436     0.54375555
H      0.50159477     2.13195942     0.35179239
H     -0.75711517     1.85041280    -0.84852537
H     -1.08816537     1.52429657     0.86088261
H     -0.67974783    -0.61703394    -0.38613645
H      0.89400056    -0.03707515    -0.90921869
H      1.76646483     0.94131984     1.95559021
H      0.24508444    -0.87188672     3.30815843
H     -1.56893298    -1.92087762     1.48367625
H      1.74965975    -2.40143802     1.86474348
H      0.04950279    -3.70497231     0.96314326
      22
Molecule       9966 -2030.59365881   COC1(C)C(C)C1C
C      2.75616199     0.17242976     0.88563338
O      1.62475259    -0.57161133     0.47504511
C      1.58587670    -0.89067971    -0.89182579
C      1.50106676     0.29891689    -1.82483482
C      2.30714464    -2.15403168    -1.33693009
C      3.17252395    -2.96772297    -0.39822937
C      0.78747367    -2.13126219    -1.20364288
C      0.05493768    -2.90018670    -0.12430916
H      3.69581657    -0.30325980     0.57400599
H      2.74043378     1.19995790     0.49711481
H      2.72526279     0.21570274     1.97737032
H      2.41114487     0.90840305    -1.80400999
H      1.35748825    -0.03722400    -2.85538336
H      0.65498441     0.93993413    -1.55324612
H      2.67476556    -2.13247073    -2.36079626
H      2.87316660    -2.83517116     0.64330295
H      3.10993408    -4.03664006    -0.63195103
H      4.22535812    -2.67666393    -0.48277817
H      0.25013995    -2.09157748    -2.14868674
H      0.53489306    -2.78727750     0.84839555
H     -0.97263660    -2.53420672    -0.02483526
H      0.00435562    -3.96773288    -0.36569860
      20
Molecule       9967 -1842.95891493   COC1(C)C(C)C1O
C     -0.33823257     1.26962412    -0.12444338
O      0.09889906    -0.07953332    -0.01430700
C      0.72249839    -0.58926669    -1.17204401
C      1.94997160     0.15053503    -1.64955149
C      0.67108953    -2.10408649    -1.26503704
C      0.12623148    -2.96899862    -0.15001679
C     -0.24276493    -1.25336945    -2.13359032
O     -1.61195031    -1.18487467    -1.86615695
H      0.50422310     1.97221557    -0.14597918
H     -0.95260928     1.42543292    -1.02087219
H     -0.93910067     1.47574201     0.76477413
H      2.70809329     0.19491745    -0.85931275
H      2.38649551    -0.36732726    -2.50800679
H      1.72387038     1.17390267    -1.96716121
H      1.52129916    -2.53807337    -1.78676780
H     -0.72654053    -2.50609138     0.34857669
H     -0.19985397    -3.93772662    -0.54246948
H      0.89068885    -3.15245874     0.61191306
H     -0.05619108    -1.20372847    -3.20216703
H     -1.69482069    -0.88572268    -0.95200238
      18
Molecule       9968 -1657.85993682   COC1(C)C(O)C1O
C      0.16813075     1.09037190    -0.39021602
O     -0.11815598    -0.13030040     0.28852479
C     -1.42286521    -0.61014253     0.12271641
C     -2.47860405     0.04357063     0.98030477
C     -1.79411097    -1.19912073    -1.23960217
O     -0.88328107    -1.15467131    -2.28902499
C     -1.43141092    -2.11087267    -0.08102900
O     -0.18640217    -2.73580455    -0.21487111
H      1.22174436     1.30920810    -0.20182856
H     -0.00289454     0.98782763    -1.46542462
H     -0.43598266     1.91752918     0.00439628
H     -2.61476492     1.09800112     0.71633831
H     -3.44394552    -0.45452720     0.84821341
H     -2.20632400    -0.01520454     2.03938447
H     -2.83033080    -1.12010838    -1.55997621
H     -0.25211638    -1.86967472    -2.11011314
H     -2.17762412    -2.72732920     0.41223916
H      0.46224045    -2.10016157     0.12451055
      16
Molecule       9969 -1474.52426032   OCC1(O)C(O)C1O
O      0.02970415     1.33002456    -0.24709296
C      0.00098384    -0.00638439     0.25618660
C     -1.39695419    -0.56077596     0.13743562
O     -2.35113432     0.16113722     0.86162176
C     -1.86535422    -1.13176756    -1.18979385
O     -0.89356238    -1.22852147    -2.20730769
C     -1.66615757    -2.03829355     0.01371495
O     -0.61035112    -2.94905978    -0.02355518
H     -0.05696692     1.26578521    -1.20506140
H      0.73341367    -0.64642500    -0.24435913
H      0.27039477     0.06311875     1.31432031
H     -2.18893699     1.09022066     0.64743753
H     -2.87265717    -0.88024052    -1.51276558
H     -1.21886505    -1.84235699    -2.87552451
H     -2.54232524    -2.42293586     0.52780975
H     -0.16715937    -2.81596377    -0.87251252
      13
Molecule       9970 -1426.23991671   C#CC(CC#N)C#C
C     -0.01583495    -1.25046508     0.01542851
C     -0.03567162    -0.05078608    -0.00569465
C     -0.03097061     1.41355378    -0.02378328
C      1.42706170     1.97852517     0.00834527
C      2.14119746     1.61550461     1.22871875
N      2.69895344     1.34136362     2.20239474
C     -0.73677640     1.94865724    -1.19096438
C     -1.29106941     2.41304836    -2.14908472
H     -0.00449939    -2.31246893     0.03986375
H     -0.53727966     1.77247810     0.88264290
H      1.97514030     1.60510511    -0.86110368
H      1.38294542     3.06878899    -0.07131473
H     -1.79525665     2.81191871    -2.99487036
      12
Molecule       9971 -1341.05676131   C#CC(CC#N)C#N
C      0.04206474    -1.19732673     0.03074129
C     -0.01095967     0.00047359    -0.00836825
C     -0.03423659     1.46205908    -0.03988235
C      1.42163913     2.02965016    -0.03933810
C      1.45662900     3.48118277     0.11096766
N      1.47637488     4.62763282     0.24860017
C     -0.79125519     1.95502565    -1.20214601
N     -1.37689283     2.34509387    -2.11723526
H      0.07213853    -2.25930992     0.06183649
H     -0.53982172     1.83463378     0.86024968
H      1.96483926     1.56734555     0.78971378
H      1.92483640     1.74004131    -0.96588664
      14
Molecule       9972 -1509.11007221   C#CCC(C#C)C#C
C     -0.05028665    -1.21653392     0.04800538
C     -0.04424297    -0.01561957     0.01446412
C     -0.01679160     1.43884400    -0.00405192
C      1.43730952     2.01848050    -0.06166738
C      2.12069331     1.64143953    -1.30139292
C      2.66823696     1.32769489    -2.32252804
C      1.40582970     3.47334198     0.11381513
C      1.34503777     4.66192597     0.27332493
H     -0.06340039    -2.27809407     0.06721995
H     -0.57562517     1.82447483    -0.86294473
H     -0.49782246     1.83788686     0.89551311
H      1.98810056     1.57987263     0.78151859
H      3.15796592     1.04977779    -3.22290242
H      1.30822976     5.71470982     0.40852358
      13
Molecule       9973 -1425.68833589   C#CCC(C#C)C#N
C     -0.03259979    -1.21827367    -0.03299594
C     -0.04596941    -0.01768966    -0.00466042
C     -0.02720160     1.43623189     0.01795282
C      1.42595620     2.01741061     0.03619827
C      1.41070125     3.47400906    -0.09466816
C      1.36096318     4.66657487    -0.21821206
C      2.14413049     1.60544720     1.25323716
N      2.70344228     1.28092996     2.20973939
H     -0.03097211    -2.28037366    -0.04606089
H     -0.52491180     1.84218768    -0.86882130
H     -0.56630997     1.81965618     0.89017535
H      1.96346094     1.58436027    -0.81705349
H      1.33285221     5.72362018    -0.32212880
      12
Molecule       9974 -1339.89084872   C#CCC(C#N)C#N
C     -0.02241613    -1.21078943     0.03545623
C     -0.04491450    -0.01060487     0.01306907
C     -0.03649945     1.44257376    -0.00541604
C      1.41968428     2.01482701    -0.05042947
C      2.12048793     1.62198611    -1.28031990
N      2.66321936     1.30173686    -2.24712022
C      1.40190893     3.47662178     0.09471248
N      1.35284919     4.62104707     0.23681791
H     -0.01538776    -2.27323646     0.04523879
H     -0.59034343     1.82711757    -0.86775005
H     -0.51848739     1.84493595     0.89177788
H      1.97447812     1.59722875     0.79842724
      14
Molecule       9975 -1486.24801973   O=CC(CC#C)C#C
O     -0.03722225    -0.03845769     0.07440038
C      0.01452088     1.15724325     0.01509361
C      1.32058605     1.96649826    -0.00191575
C      1.38813552     2.84819143    -1.28575692
C      1.39746020     2.05616022    -2.50756353
C      1.40033188     1.37614953    -3.49797548
C      1.36410861     2.79431682     1.19689763
C      1.34887883     3.48637786     2.17975754
H     -0.89992612     1.79050970    -0.02321035
H      2.14492253     1.24674774    -0.00846230
H      0.53459821     3.53723146    -1.28472976
H      2.28579202     3.47250800    -1.22492052
H      1.40189999     0.78166672    -4.37805914
H      1.35729034     4.08718233     3.05579842
      13
Molecule       9976 -1403.10803516   O=CC(CC#C)C#N
O     -0.46452458     0.66169575    -0.70886847
C      0.14942774     1.01955345     0.25653295
C      1.33645541     1.99953991     0.18106786
C      1.43618969     2.68017499    -1.20586597
C      2.68253965     3.40940055    -1.38235627
C      3.72161238     3.99893454    -1.50569959
C      1.25246181     2.94943346     1.28975769
N      1.14117675     3.68142783     2.17676239
H     -0.07930971     0.65232880     1.27758255
H      2.23718716     1.38849552     0.34383181
H      1.33120499     1.89426273    -1.96015906
H      0.57715426     3.34683865    -1.33734296
H      4.63318458     4.53084888    -1.62489624
      13
Molecule       9977 -1402.38702678   O=CC(CC#N)C#C
O     -0.05121684    -0.04558869     0.07822601
C     -0.00524236     1.14949649     0.02689001
C      1.30609770     1.95647988    -0.01233034
C      1.36098914     2.84812774    -1.28680482
C      1.39174733     2.06774760    -2.52155406
N      1.41667220     1.44506785    -3.49415608
C      1.37053565     2.78614854     1.18362063
C      1.36938226     3.47657362     2.16727197
H     -0.91939529     1.78337657     0.01615980
H      2.12765269     1.23378593    -0.03151406
H      0.49410345     3.51784405    -1.30473779
H      2.25048364     3.48308483    -1.23936233
H      1.39105406     4.07607784     3.04438711
      12
Molecule       9978 -1318.80841309   O=CC(CC#N)C#N
O     -0.40663134     0.63947498    -0.71867918
C      0.19463283     0.99486340     0.25452128
C      1.35756356     2.00908211     0.19367657
C      1.42057854     2.69703227    -1.18987011
C      2.67751076     3.40552249    -1.40564223
N      3.68094087     3.95264225    -1.57172595
C      1.24427304     2.94995797     1.30660654
N      1.10839099     3.67478604     2.19577568
H     -0.02251870     0.60782637     1.26946041
H      2.27380542     1.42023029     0.34993486
H      1.29180438     1.92659565    -1.95513215
H      0.58326554     3.39281999    -1.29724175
      14
Molecule       9979 -1419.01602771   N=CN(CC#C)C=O
N      0.03515722     1.21803679     0.09511962
C     -0.11363796    -0.03074996     0.26319199
N     -1.32654001    -0.68292608     0.03441100
C     -1.39126218    -2.14681935     0.12765302
C     -0.95969375    -2.66097063     1.42304164
C     -0.58632542    -3.08800010     2.48187847
C     -2.48362824     0.01213951    -0.29209608
O     -3.54303967    -0.52408016    -0.52200954
H      0.98495653     1.49650109     0.32986856
H      0.65938304    -0.72692482     0.60317792
H     -2.43598166    -2.40520183    -0.06639360
H     -0.78986959    -2.59624353    -0.67250333
H     -0.27245498    -3.47005009     3.42210537
H     -2.31399257     1.09634213    -0.31246787
      14
Molecule       9980 -1388.61068390   N=CN(CC#N)C=N
N     -0.02212375     1.25773135     0.08863274
C     -0.08570972    -0.00840804     0.14811557
N     -1.28581449    -0.70462809     0.03952190
C     -1.27872166    -2.16112635     0.07263109
C     -0.88987756    -2.70067496     1.38209747
N     -0.55834328    -3.12469620     2.40411891
C     -2.50042832    -0.03872229    -0.09502062
N     -3.59192745    -0.67907544    -0.21137436
H      0.93877339     1.57298675     0.19362695
H      0.76357146    -0.68516651     0.28927618
H     -2.29561804    -2.48340971    -0.16737438
H     -0.60178077    -2.56277635    -0.68947491
H     -2.36364110     1.04236680    -0.08735747
H     -4.37565756    -0.03679502    -0.29903527
      13
Molecule       9981 -1334.66432235   N=CN(CC#N)C=O
N      0.02550829     1.24453558     0.05858035
C     -0.07398371    -0.01031136     0.19591084
N     -1.28860750    -0.68658936     0.02954960
C     -1.32198058    -2.14388622     0.08135869
C     -0.87705459    -2.67746534     1.37315850
N     -0.50010385    -3.09554697     2.38164918
C     -2.48636614    -0.01339686    -0.20200425
O     -3.53972932    -0.57893537    -0.37318019
H      0.97929762     1.55097751     0.23447715
H      0.74022105    -0.69451669     0.45660069
H     -2.36131734    -2.43085735    -0.10188591
H     -0.70517907    -2.57899321    -0.71313574
H     -2.34575555     1.07435264    -0.20862969
      14
Molecule       9982 -1463.00193145   O=CC(CC#C)C=O
O     -0.36008236     0.15507455     0.64558516
C     -0.04020685     1.02004482    -0.12660270
C      1.30645180     1.74133965    -0.05594334
C      1.52070376     2.76346566    -1.18318657
C      1.52550269     2.13830392    -2.49961934
C      1.52277920     1.58831657    -3.56830144
C      1.45157285     2.36423713     1.33237080
O      1.79548379     3.50075034     1.51877441
H     -0.72051192     1.37034316    -0.93178370
H      2.06524162     0.94701934    -0.10504430
H      0.73630495     3.52879529    -1.13061611
H      2.45972472     3.29625106    -1.00398580
H      1.52545761     1.12038791    -4.52175615
H      1.20688799     1.67134347     2.16229881
      13
Molecule       9983 -1379.64482860   O=CC(CC#N)C=O
O     -0.45602680     0.75130469    -0.54753501
C      0.33785487     1.00834882     0.31651444
C      1.50663572     1.97754179     0.12115951
C      1.43600510     2.67218058    -1.24724322
C      2.63025328     3.46394449    -1.52883763
N      3.58263297     4.08687430    -1.72886965
C      1.55415410     2.93863819     1.31214661
O      1.60587741     2.55456910     2.44944716
H      0.28702683     0.56721294     1.33077347
H      2.41723867     1.36664053     0.20025705
H      1.29808962     1.92117787    -2.02984610
H      0.55493795     3.32192365    -1.29443564
H      1.51461948     4.01890080     1.05551164
      13
Molecule       9984 -1358.80963170   O=CN(CC#C)C=O
O     -0.24537807    -0.00906507    -0.02591912
C     -0.08686240     1.17740581    -0.00844151
N      1.14394674     1.85304536    -0.02770800
C      1.12475901     3.32101324     0.04327570
C      1.13033577     3.84118483     1.40850885
C      1.13513213     4.25753365     2.53476666
C      2.39271305     1.21092067    -0.03126336
O      2.58288889     0.02916272    -0.05191746
H     -0.92387974     1.90362184     0.01758345
H      1.98949928     3.70252771    -0.50938281
H      0.23995233     3.67887681    -0.49320133
H      1.13947924     4.62544961     3.53158070
H      3.21013370     1.95949995    -0.02043679
      12
Molecule       9985 -1281.08568136   O=CN(CC#N)C=O
O     -0.09815580     0.01571080     0.10254055
C      0.01396906     1.21094176     0.16073615
N      1.22370325     1.89851285     0.02233262
C      1.26165863     3.35823437     0.08027513
C      0.95502927     3.88246327     1.41530840
N      0.69230298     4.29571318     2.46106185
C      2.42386130     1.20669780    -0.18594774
O      3.48398866     1.75948365    -0.33173140
H     -0.83321228     1.90033237     0.32935519
H      2.27572587     3.65051178    -0.20601220
H      0.56320310     3.78975997    -0.64386916
H      2.26654262     0.12095732    -0.20239438
      12
Molecule       9986 -1248.17280971   [NH2+]=CN[C-](C#N)C#N
N      0.03044691     0.87246288     0.11149399
H      0.03455071    -0.11882117    -0.07662655
H      0.86774393     1.35474158    -0.17207539
C     -1.13497707     1.57017918     0.02739522
N     -2.31718493     1.01892414     0.03233666
C     -3.58458658     1.64884660     0.03398456
C     -3.60190906     3.04213489     0.03975182
N     -3.49801662     4.20399019     0.04362891
C     -4.69820321     0.80822254     0.01325121
N     -5.59086391     0.05865016    -0.00311783
H     -1.08500619     2.65190993     0.01796904
H     -2.37592673     0.00616358     0.04854222
      13
Molecule       9987 -1355.04520240   N=COC(C#C)C#C
N     -0.07150635     1.27877262     0.13431577
C     -0.05829830     0.01976159     0.12210295
O     -1.21362194    -0.65787354    -0.08164649
C     -1.11559343    -2.09096703    -0.00008724
C     -1.02236957    -2.54451441     1.39247610
C     -0.91671348    -2.90257148     2.53329100
C     -2.27308152    -2.66256831    -0.68493783
C     -3.20396330    -3.16015512    -1.25437762
H      0.87049467     1.63747335     0.27597919
H      0.81713620    -0.63012788     0.25386761
H     -0.20594195    -2.41147918    -0.53223837
H     -0.83562807    -3.22008725     3.54404739
H     -4.03523736    -3.59248518    -1.75518586
      12
Molecule       9988 -1269.42153535   N=COC(C#C)C#N
N     -0.06875731     1.28095795    -0.10065214
C     -0.04165269     0.02566125    -0.09630002
O     -1.20569627    -0.66040730     0.08301796
C     -1.11027985    -2.08070006     0.01358127
C     -2.25282071    -2.67113501     0.70078420
C     -3.17455605    -3.18202489     1.27209911
C     -1.04211941    -2.53472683    -1.39570144
N     -0.95167238    -2.88089786    -2.49334767
H      0.86811435     1.65805015    -0.22571376
H      0.83706307    -0.62195032    -0.21450430
H     -0.18416579    -2.41652126     0.50524565
H     -3.99823459    -3.62712352     1.77539341
      14
Molecule       9989 -1483.51772603   O=CCC(C#C)C#C
O     -0.02157491    -0.11116774    -0.02476820
C      0.00891266     1.08891442    -0.11543481
C      1.28915252     1.90038596    -0.12186612
C      1.30267354     3.01433559    -1.21315179
C      0.22688530     3.99092323    -1.00589538
C     -0.66087445     4.77877312    -0.82316790
C      2.61422013     3.66655455    -1.25611387
C      3.70161932     4.17484754    -1.27810738
H     -0.92485692     1.68732312    -0.18983211
H      1.39440143     2.38254729     0.85805763
H      2.13591843     1.22580482    -0.26409352
H      1.13724436     2.52778132    -2.18573051
H     -1.44124916     5.48312493    -0.67033938
H      4.65852963     4.63500080    -1.30481593
      13
Molecule       9990 -1399.43773227   O=CCC(C#C)C#N
O     -0.49671787     0.61838715     0.84682915
C      0.09661850     0.92868500    -0.15202760
C      1.35194439     1.78367321    -0.14675030
C      1.31526648     2.93694375    -1.19405828
C      2.49986425     3.78736817    -1.08384490
C      3.47459436     4.47607755    -0.96144226
C      1.17740145     2.40577622    -2.56186602
N      1.05593685     1.96892533    -3.62407715
H     -0.23923792     0.58796796    -1.15564394
H      1.49140789     2.20457606     0.85058976
H      2.21052058     1.13979114    -0.37349839
H      0.42438497     3.54988467    -0.99818679
H      4.33579540     5.09100710    -0.86470389
      13
Molecule       9991 -1377.43725029   O=CNC(C#C)C#C
O     -0.04095721     0.12572626     0.74539006
C     -0.01954268     1.21678679     0.21936876
N      1.09192646     1.81300306    -0.29491985
C      2.40151423     1.16216368    -0.25359678
C      2.91840890     0.90632987    -1.60412406
C      3.33241030     0.70406028    -2.71254131
C      3.36074534     1.93269955     0.54812414
C      4.13728370     2.57158746     1.20364794
H     -0.91679777     1.85335282     0.10053428
H      1.02473728     2.72576453    -0.71668464
H      2.20561667     0.20270092     0.24427359
H      3.70292781     0.51595470    -3.69012215
H      4.82881298     3.12801497     1.78717784
      12
Molecule       9992 -1305.15317954   O=COC(C#C)C#C
O      0.03014519    -0.02391697    -0.14005468
C      0.06503062     1.16632431    -0.15198011
O      1.11703411     1.86535201     0.33255811
C      1.04617569     3.30782074     0.26425328
C      1.08604607     3.86158852     1.61705126
C      1.09816859     4.32680201     2.72281028
C      2.13239066     3.80914455    -0.57663024
C      3.00758236     4.23117017    -1.28033827
H     -0.73828055     1.81694672    -0.55036349
H      0.08682863     3.58547379    -0.19999767
H      1.11673736     4.73444855     3.70394762
H      3.78887408     4.60079449    -1.89849055
      11
Molecule       9993 -1218.85682234   O=COC(C#C)C#N
O      0.01706121     0.01171644     0.05621487
C      0.05083985     1.19737199     0.11291624
O      1.11014642     1.91236949    -0.35718011
C      1.05359711     3.33822649    -0.22213817
C      2.15206081     3.82020675     0.60818679
C      3.04059576     4.22371766     1.30501829
C      1.08378423     3.94208907    -1.56833421
N      1.08356245     4.42967659    -2.61426532
H     -0.74406218     1.83912251     0.53964868
H      0.09648352     3.62302442     0.24173166
H      3.83423973     4.57780276     1.91742205
      13
Molecule       9994 -1332.51823997   N=COC(C=O)C#C
N     -0.24074918     1.37809318     0.12580481
C     -0.14766275     0.12524592     0.06244414
O     -1.27782123    -0.62463193    -0.00067819
C     -1.11517508    -2.04227193     0.08879753
C     -1.29495226    -2.45413722     1.56611373
O     -0.52923588    -3.16809269     2.14983486
C     -2.12761482    -2.70334399    -0.71927587
C     -2.98285509    -3.29189029    -1.32309025
H      0.68534915     1.79993511     0.13984771
H      0.77438073    -0.47071823     0.03668353
H     -0.10769522    -2.34668584    -0.22239131
H     -2.19546276    -2.00742519     2.03523491
H     -3.73051559    -3.80321170    -1.87888998
      12
Molecule       9995 -1246.71322269   N=COC(C=O)C#N
N     -0.23597052     1.35859678    -0.25163320
C     -0.10248586     0.11230008    -0.19761667
O     -1.19871497    -0.65731531     0.06697802
C     -1.00735574    -2.05764829     0.09542528
C     -2.15709876    -2.64193960     0.94801371
O     -2.53046256    -3.77349601     0.86739568
C     -0.95342792    -2.65029622    -1.24725394
N     -0.89280780    -3.09557482    -2.31063604
H      0.65707404     1.80749589    -0.44316457
H      0.81650376    -0.47131332    -0.33501322
H     -0.07425828    -2.31582950     0.62315680
H     -2.56907841    -1.89514163     1.65587343
      14
Molecule       9996 -1459.99553358   O=CCC(C=O)C#C
O      0.01118631    -0.08771736     0.08541015
C      0.01175868     1.07687547    -0.21616809
C      1.23948512     1.96500366    -0.11385631
C      1.35136160     2.98984507    -1.28044887
C      0.26681941     4.06549577    -1.12064121
O     -0.74450822     4.10102824    -1.76601812
C      2.66119686     3.62641186    -1.29608929
C      3.72444950     4.18642492    -1.28288833
H     -0.90991925     1.57733205    -0.58514973
H      1.18719139     2.51188214     0.83870433
H      2.12926918     1.33302551    -0.07151467
H      1.16176451     2.48150108    -2.23283334
H      0.49051291     4.81168211    -0.32673686
H      4.67082643     4.66913486    -1.28809698
      13
Molecule       9997 -1377.08082491   O=CCC(C=O)C#N
O     -0.08853752     0.04170426     0.35500952
C     -0.02775313     1.18433976    -0.00698916
C      1.26072694     1.96749762    -0.16032349
C      1.28052781     2.85147319    -1.42076202
C      2.29646617     4.01045988    -1.30541490
O      2.71751620     4.39973377    -0.25382498
C      1.51398222     2.10414049    -2.65605151
N      1.72866084     1.53354578    -3.63752691
H     -0.95067064     1.76953399    -0.23582097
H      1.35188005     2.64529324     0.69882971
H      2.10962164     1.28141741    -0.13560373
H      0.30314227     3.35244317    -1.52666241
H      2.58152054     4.47286202    -2.27131748
      13
Molecule       9998 -1356.67421698   O=CNC(C=O)C#C
O      0.06312100     0.37675744     1.18901248
C     -0.02410608     1.24153691     0.34514544
N      1.02729693     1.73671716    -0.36712417
C      2.33906452     1.13552395    -0.27875328
C      2.96494505     1.04307221    -1.67900186
O      2.43396720     1.48073677    -2.66344211
C      3.28427879     1.85601492     0.57997246
C      4.10197557     2.44547925     1.23337618
H     -0.97637832     1.73237136     0.06914112
H      0.85865122     2.31615394    -1.17721711
H      2.21337701     0.11630814     0.11517181
H      3.96349024     0.56478063    -1.69963396
H      4.80478067     2.96559636     1.83705964
      12
Molecule       9999 -1282.88600603   O=COC(C=O)C#C
O     -0.06793257     0.01602972     0.13840946
C      0.00033985     1.20356918     0.16888797
O      1.13697614     1.86717649    -0.16823386
C      1.12839866     3.27856063    -0.00085648
C      1.21646038     3.65504817     1.49680102
O      0.97211822     2.87437843     2.37075243
C      2.22619878     3.87426692    -0.74439420
C      3.14363595     4.41136833    -1.30154766
H     -0.83396231     1.87882373     0.43361177
H      0.17389749     3.70182902    -0.36069786
H      1.49633277     4.71173019     1.68337076
H      3.95214164     4.87237021    -1.81474085
      11
Molecule      10000 -1195.16080977   O=COC(C=O)C#N
O      0.00950449    -0.06417376    -0.09097983
C     -0.01965837     1.12024263    -0.02213768
O      1.11094386     1.87549288    -0.15354528
C      0.98301610     3.28846338    -0.04752877
C      2.11980026     3.78244329     0.88336183
O      1.99412727     4.72495985     1.60685137
C      1.10833663     3.91818793    -1.36748343
N      1.23007813     4.42759568    -2.39697672
H     -0.92319079     1.73186461     0.15664853
H      0.02784314     3.58162042     0.40477096
H      3.03853047     3.16818410     0.81177201
      14
Molecule      10001 -1394.87197338   N=CN(CC=O)C=O
N      0.12423633     1.18460702     0.07943913
C     -0.04772344    -0.07111996     0.09879497
N     -1.30957139    -0.66510353    -0.00293947
C     -1.42457231    -2.11497716     0.06569361
C     -1.26454751    -2.64868288     1.48357940
O     -0.75406864    -3.70442762     1.74328188
C     -2.46193342     0.09343916    -0.18921767
O     -3.56406437    -0.39327020    -0.28621080
H      1.11263698     1.41211763     0.15491099
H      0.74460568    -0.82261390     0.19096561
H     -2.43737127    -2.36129587    -0.27277012
H     -0.70379367    -2.60762612    -0.59255893
H     -1.67442566    -1.97655923     2.27091764
H     -2.24329491     1.16747767    -0.23874449
      14
Molecule      10002 -1436.49906902   O=CCC(C=O)C=O
O     -0.06747664    -0.12271478    -0.21930627
C     -0.10827779     1.08048952    -0.20105891
C      1.11926288     1.95893834    -0.03510135
C      1.39146337     2.83548909    -1.26746087
C      0.41963977     4.00797427    -1.41044354
O     -0.53419326     4.16986979    -0.69652531
C      2.81933527     3.39172126    -1.30587449
O      3.22595857     4.09353584    -2.19227915
H     -1.06399819     1.63235998    -0.31152555
H      0.95749636     2.61138959     0.83203172
H      1.97412059     1.30600428     0.16387812
H      1.29266810     2.25604392    -2.19871063
H      0.67751765     4.70959238    -2.22783623
H      3.45608363     3.11068997    -0.43858788
      13
Molecule      10003 -1333.98347458   O=CCN(C=O)C=O
O      0.10156324    -0.13657921     0.24074758
C      0.08450579     0.95808723    -0.24935626
C      1.23903825     1.95247407    -0.11251548
N      1.27759373     2.94274217    -1.18141988
C      0.88514096     4.26558734    -0.90512456
O      0.84086898     5.17008075    -1.68640097
C      1.72863540     2.51602102    -2.44493412
O      1.81378788     3.18642363    -3.43224285
H     -0.78351406     1.34020429    -0.83299130
H      1.10725178     2.47593353     0.84143264
H      2.17881322     1.39768012    -0.04052275
H      0.61525047     4.37079679     0.16538252
H      2.01022987     1.44401294    -2.40998401
      14
Molecule      10004 -1510.70896634   CC#CC(C#C)C#C
C     -0.00310243     1.50402454     0.04330934
C     -0.01686878     0.04936173     0.00605413
C     -0.03158820    -1.15189890    -0.03156774
C     -0.04175578    -2.62354303    -0.06142276
C     -1.41390871    -3.15775242    -0.10716924
C     -2.52844443    -3.60144594    -0.12511461
C      0.77439149    -3.15133971    -1.16849593
C      1.45244840    -3.58975893    -2.05585353
H      0.57876277     1.91413156    -0.78912042
H     -1.01801856     1.90972721    -0.02770124
H      0.43981237     1.87386109     0.97430071
H      0.41403308    -2.98049631     0.87618729
H     -3.51649880    -3.98992131    -0.14937711
H      2.04697113    -3.97358705    -2.84766910
      13
Molecule      10005 -1427.21130137   CC#CC(C#C)C#N
C      0.00958609     1.50175400     0.01366372
C     -0.00827708     0.04732079     0.01254851
C     -0.02506268    -1.15406688     0.00444106
C     -0.04038844    -2.62237139     0.00951570
C     -1.39786605    -3.17541517    -0.10334367
C     -2.50409792    -3.63212549    -0.17538252
C      0.83372279    -3.16411303    -1.05625859
N      1.52933373    -3.59130452    -1.87220117
H      0.62086891     1.88527213    -0.80987889
H     -1.00125879     1.90650109    -0.10204586
H      0.42339330     1.89182576     0.94937726
H      0.38914337    -2.97304738     0.96099019
H     -3.48525299    -4.03323769    -0.24718754
      14
Molecule      10006 -1490.53830197   CC#CC(C=O)C#C
C     -0.08270297     1.48561629     0.05436819
C      0.01325761     0.03423063     0.01533571
C      0.11459484    -1.16459454    -0.01704584
C      0.15482753    -2.62729878    -0.04290839
C     -1.30267108    -3.15042808     0.06893979
O     -1.69766928    -3.81733714     0.98109921
C      0.74617168    -3.16503085    -1.26891704
C      1.17651839    -3.64308096    -2.28328719
H      0.79145082     1.92508009     0.54662887
H     -0.14377772     1.90500680    -0.95546156
H     -0.97255801     1.80837703     0.60536142
H      0.68744192    -3.01474824     0.83428649
H     -1.94608253    -2.83707112    -0.77837216
H      1.57873472    -4.05554488    -3.17566233
      13
Molecule      10007 -1406.27570296   CC#CC(C=O)C#N
C     -0.06564571     1.46122713     0.03665200
C      0.01717229     0.00992075    -0.00809418
C      0.10863911    -1.18913670    -0.04735110
C      0.13354751    -2.64876935    -0.07569621
C     -1.32303044    -3.16464526     0.12522840
O     -1.65687618    -3.80376609     1.07809050
C      0.65720897    -3.17477327    -1.34333545
N      1.03265973    -3.61374879    -2.34366384
H      0.74308315     1.88176281     0.64324379
H      0.00937110     1.88902122    -0.96837166
H     -1.01604419     1.78760506     0.47170182
H      0.72563242    -3.05630466     0.75193449
H     -2.01692261    -2.85662422    -0.68139387
      14
Molecule      10008 -1466.79459868   CC#CC(C=O)C=O
C     -0.04102533     1.48450442    -0.03271763
C      0.00004039     0.03021838    -0.00227206
C      0.04686337    -1.17256274     0.04428880
C      0.07060720    -2.62682887     0.04548494
C     -1.37133757    -3.18182846     0.05544318
O     -1.71578412    -4.10915663     0.73114858
C      0.78583125    -3.14829866    -1.22085647
O      1.56332847    -4.05966444    -1.21024043
H      0.96895335     1.90755398    -0.05271940
H     -0.57206523     1.84631756    -0.91956450
H     -0.55358351     1.88343635     0.84908152
H      0.58831240    -3.05225372     0.90943530
H     -2.06780664    -2.64242726    -0.62025132
H      0.51799965    -2.60101808    -2.14893963
      14
Molecule      10009 -1390.74860866   CN=C(NC=N)C#N
C     -0.22492665     1.76730024     0.56825983
N      0.01112703     0.35792910     0.34989132
C     -0.92643397    -0.42144521    -0.00462428
N     -0.73406617    -1.77503324    -0.22171704
C      0.47601306    -2.43419061    -0.08329549
N      0.53924630    -3.68282603    -0.30877055
C     -2.30709102    -0.00775480    -0.22773441
N     -3.39586933     0.34109305    -0.39936944
H      0.43144532     2.34441846    -0.09273178
H     -1.26160612     2.08884173     0.40173339
H      0.05971246     2.02057531     1.59571792
H     -1.52138831    -2.34157395    -0.50271639
H      1.28334633    -1.76698597     0.22127289
H      1.48889869    -4.02034789    -0.16564325
      14
Molecule      10010 -1418.23603344   CN=C(NC=O)C#C
C      0.01042164     1.59684272     0.11420520
N      0.04990283     0.15330595     0.10106743
C     -1.01880941    -0.52112303     0.00035216
N     -1.01297627    -1.93005895    -0.01525806
C      0.05536448    -2.80740697     0.06748750
O      1.21994894    -2.53364628     0.17216799
C     -2.36020953     0.00680331    -0.11029162
C     -3.48085722     0.43514893    -0.20282268
H      0.62888736     1.97205373    -0.70933252
H     -0.99357153     2.03408420     0.03193058
H      0.47669392     1.95188263     1.04050952
H     -1.92275707    -2.35718742    -0.09941653
H     -0.32378036    -3.84987909     0.02220545
H     -4.46666489     0.82428857    -0.28421442
      13
Molecule      10011 -1352.67196159   CN=C(OC=O)C#C
C      0.07464929     1.51073233    -0.14536741
N      0.04528542     0.06974487    -0.28217016
C     -1.03028776    -0.57380677    -0.12964187
O     -1.05933345    -1.94806743    -0.25760640
C      0.09214030    -2.65885929    -0.01217593
O      0.14877548    -3.82385047    -0.24586654
C     -2.33896461    -0.06013370     0.14982112
C     -3.42731090     0.39611328     0.37989572
H      0.77904103     1.77523304     0.65089505
H      0.46834466     1.94096478    -1.07242292
H     -0.89913794     1.96387473     0.07506549
H      0.88549880    -2.03590112     0.42016112
H     -4.39400759     0.78832043     0.58429222
      12
Molecule      10012 -1264.70266414   CN=C(OC=O)C#N
C      0.07821391     1.51984187     0.15135040
N      0.23206277     0.07945921     0.16429899
C      0.55347631    -0.55725156    -0.87199460
O      0.70596684    -1.91604498    -0.89734210
C      0.03392683    -2.67723324     0.04639149
O      0.25937399    -3.83674756     0.15255761
C      0.84133436     0.01145282    -2.17544202
N      1.06120889     0.51919822    -3.19019963
H      0.74403619     1.94357874     0.90970312
H      0.28816244     1.98931785    -0.81710573
H     -0.94566166     1.76339259     0.45308284
H     -0.69339230    -2.08576698     0.61593067
      15
Molecule      10013 -1447.45789439   CN=C(NC=N)C=O
C     -0.37452818     1.79279549    -0.34974019
N     -0.27255664     0.36360810    -0.11679485
C      0.48342501    -0.38885975    -0.81034993
N      0.55834531    -1.75497697    -0.56095344
C     -0.13996748    -2.43066950     0.41928873
N      0.01085284    -3.68714171     0.55381167
C      1.38234763     0.01556515    -1.95555654
O      1.49745128     1.13996744    -2.36611688
H      0.58683588     2.30542376    -0.22913255
H     -0.72901914     2.02706997    -1.36021943
H     -1.08313612     2.20541217     0.37293344
H      1.16713952    -2.32731161    -1.12827311
H     -0.78126725    -1.76812169     1.00276391
H     -0.57004399    -4.03147016     1.31560301
H      1.95451569    -0.82535652    -2.41422485
      14
Molecule      10014 -1394.33733531   CN=C(NC=O)C=O
C      0.89407700     1.93414674     0.11129220
N      0.81645541     0.53385538     0.47574479
C      0.57729261    -0.38877305    -0.36076210
N      0.57850688    -1.70770580     0.13549485
C     -0.01162903    -2.78701725    -0.46616846
O     -0.53160480    -2.77224318    -1.55993276
C      0.40346005    -0.24608868    -1.86317764
O     -0.17319895     0.68745408    -2.35969135
H      1.00354987     2.13476541    -0.95787038
H     -0.02194323     2.43193212     0.45151752
H      1.72462786     2.38555901     0.66332683
H      0.86631084    -1.78539152     1.10234371
H      0.05075146    -3.69282552     0.16404375
H      0.90564873    -1.02290772    -2.46641711
      13
Molecule      10015 -1324.49364888   CN=C(OC=O)C=O
C     -0.05198997     1.52569103     0.17773126
N      0.11409519     0.08069656     0.15694280
C      0.59659980    -0.52918088    -0.83238141
O      0.74540058    -1.90219851    -0.83883187
C     -0.01313819    -2.66916873     0.01563299
O      0.17985783    -3.83837948     0.11549085
C      1.12521767     0.01465911    -2.13753958
O      1.18156177     1.19090684    -2.38679807
H      0.92056758     2.02959058     0.19179987
H     -0.59128615     1.90000205    -0.69763004
H     -0.59826513     1.79387256     1.08433235
H     -0.77688310    -2.07922365     0.53798471
H      1.46127809    -0.76808757    -2.84619835
      12
Molecule      10016 -1248.17280971   NC=[NH+][C-](C#N)C#N
N      0.02937930     1.40630979     0.11420666
C     -0.00575076     0.04955789     0.01380379
N      1.05554758    -0.70874769     0.00194238
H      1.96640903    -0.26209448     0.01710888
C      1.13019679    -2.12199862    -0.01417876
C      2.40955881    -2.67798374    -0.05070145
N      3.50103404    -3.08640581    -0.07973575
C     -0.07445530    -2.82226040    -0.00844458
N     -1.13719498    -3.30316599    -0.00292331
H      0.88920537     1.89960893    -0.07395402
H     -0.80423367     1.90163664    -0.15747611
H     -0.97230717    -0.43872970     0.00529389
      13
Molecule      10017 -1325.17826171   NC=NC(C=O)C#N
N     -0.28967067     1.37760260    -0.19742789
C     -0.52696451     0.05211344    -0.37857882
N     -0.40798513    -0.79118406     0.57295041
C     -0.75320725    -2.18165280     0.35553814
C     -1.79927914    -2.58855099     1.41759028
O     -2.70110930    -3.35446549     1.23558112
C     -1.19159893    -2.54971440    -0.99996498
N     -1.50609780    -2.75927663    -2.09189010
H     -0.15625879     1.96698266    -1.00006650
H      0.14116269     1.66727638     0.66642716
H     -0.84954939    -0.20598053    -1.39309492
H      0.13343137    -2.79599376     0.58903928
H     -1.61034072    -2.08345221     2.38684052
      16
Molecule      10018 -1513.64696567   CN=CN(C=N)C=N
C     -0.25264893     1.31267021     0.27850368
N     -0.01520168    -0.10266508     0.08248635
C     -1.01769687    -0.87132806     0.12274579
N     -0.90020404    -2.25956453    -0.05465673
C      0.35663019    -2.83391044    -0.28517377
N      0.49882769    -4.08493461    -0.44965339
C     -2.04137952    -3.07013201    -0.00096467
N     -3.19573658    -2.58313180     0.20607841
H      0.10447696     1.86773990    -0.59645802
H     -1.31093131     1.56571953     0.44547401
H      0.32966136     1.66537977     1.13740072
H     -2.05335175    -0.56921150     0.29239319
H      1.13642987    -2.07242038    -0.29778991
H      1.47997471    -4.30713817    -0.60330107
H     -1.78436511    -4.11771463    -0.15685884
H     -3.89148759    -3.32595239     0.20968088
      15
Molecule      10019 -1460.01875143   CN=CN(C=N)C=O
C     -0.12923556     1.33686396     0.35776552
N      0.01942189    -0.06738055     0.03409581
C      0.39964780    -0.84042450     0.95610959
N      0.57449884    -2.22378926     0.74185963
C      0.99891533    -3.05143736     1.79263143
N      1.23457670    -2.58805231     2.94908498
C      0.33060032    -2.79891564    -0.51426521
O      0.46604692    -3.97501374    -0.74514587
H      0.51658748     1.93071260    -0.29850086
H     -1.16011900     1.64841331     0.15616369
H      0.11377061     1.57814336     1.40372270
H      0.63064355    -0.55489097     1.98506743
H      1.08356559    -4.08694680     1.46192132
H      1.52994960    -3.33494793     3.57438001
H      0.00602213    -2.04554036    -1.24310842
      14
Molecule      10020 -1398.85477598   CN=CN(C=O)C=O
C      0.04890742     1.44902486     0.02674721
N      0.07031189     0.00496561    -0.07877412
C      0.49332868    -0.65437097     0.90730417
N      0.56101120    -2.06215855     0.92206156
C      0.13470431    -2.79368068    -0.22499919
O      0.15007344    -3.98616468    -0.31486885
C      1.05603849    -2.67497484     2.09221401
O      1.18230551    -3.84910921     2.27778114
H      0.65813509     1.87992632    -0.77495279
H     -0.97514937     1.80795050    -0.12177003
H      0.41847128     1.82749120     0.99255417
H      0.84820515    -0.20574514     1.84479969
H     -0.20681553    -2.10001160    -1.00627962
H      1.32311967    -1.90704887     2.84544836
      14
Molecule      10021 -1385.80697159   NC=NC(C=O)C=O
N     -0.09794898     1.42976947    -0.15741832
C     -0.24128198     0.08112956    -0.31751115
N     -0.88742091    -0.63532062     0.51600284
C     -0.96528446    -2.04499480     0.27349075
C     -1.59541738    -2.75745089     1.46908656
O     -1.78496615    -3.94546642     1.50873655
C     -1.74910190    -2.43933365    -0.99704522
O     -1.97803129    -1.68363519    -1.90060174
H      0.13420985     1.97914258    -0.96776188
H     -0.71822128     1.86698190     0.50816549
H      0.29367123    -0.31123429    -1.18967647
H      0.01541268    -2.53846624     0.12598332
H     -1.88089217    -2.06774312     2.29045172
H     -2.06459225    -3.50246935    -1.00547117
      16
Molecule      10022 -1613.60545903   CC#CC(CO)C#C
C     -0.02206031     1.49241951     0.03077705
C      0.00165359     0.03709301     0.01097819
C      0.03670682    -1.16553864    -0.00575791
C      0.01902275    -2.62883109    -0.01517582
C     -1.44382886    -3.16920749     0.02627985
O     -1.48392424    -4.57367871     0.07635489
C      0.71072950    -3.19355095    -1.17922408
C      1.22059845    -3.70947915    -2.13804151
H      0.99275851     1.90488522     0.02155831
H     -0.55145867     1.89314425    -0.84045040
H     -0.52544098     1.86918619     0.92782061
H      0.51499060    -3.00624021     0.89023745
H     -1.92259104    -2.80195769     0.93754660
H     -1.98817816    -2.76263083    -0.83781505
H     -1.03528351    -4.90025962    -0.71325004
H      1.70103589    -4.13848960    -2.98273650
      15
Molecule      10023 -1530.83193999   CC#CC(CO)C#N
C     -0.00588760     1.47980482    -0.00325283
C      0.01940951     0.02517571    -0.02769112
C      0.05549157    -1.17684893    -0.05315360
C      0.04029738    -2.63679303    -0.06351953
C     -1.39737013    -3.20324204     0.16852953
O     -1.40785991    -4.60573078     0.22433145
C      0.56326202    -3.18645202    -1.32500924
N      0.92124582    -3.66664199    -2.31336539
H      0.62646809     1.87325708     0.79956497
H      0.35835275     1.89325752    -0.94962466
H     -1.02224785     1.85519733     0.15620974
H      0.67055908    -3.03053389     0.74475903
H     -1.74356993    -2.83887387     1.13867116
H     -2.06191792    -2.80152847    -0.60779960
H     -1.21592243    -4.94730725    -0.65680815
      18
Molecule      10024 -1800.78839609   CCC(C#C)C#CC
C     -0.10536264     1.53544225    -0.05004182
C     -0.06441742     0.00898906     0.01333045
C      0.72659351    -0.53322833     1.23986948
C      0.11596916    -0.11076450     2.50645356
C     -0.39512013     0.25077842     3.53198578
C      0.86504565    -1.99243119     1.17693871
C      0.97030806    -3.18842097     1.09685198
C      1.10056560    -4.63608806     1.01377841
H      0.90341791     1.95720824    -0.12421716
H     -0.67085379     1.87005907    -0.92472032
H     -0.57927213     1.95453664     0.84208279
H     -1.07820889    -0.40207649     0.05221408
H      0.41093683    -0.39904704    -0.88463008
H      1.73403343    -0.09143706     1.19466668
H     -0.83954095     0.55954620     4.44555835
H      0.67588702    -5.12257431     1.89875738
H      0.58001254    -5.03344544     0.13546218
H      2.15114659    -4.93831057     0.94140774
      17
Molecule      10025 -1718.80930404   CCC(C#N)C#CC
C     -0.00013242     1.55094579     0.10674835
C      0.05884137     0.02459874     0.05295897
C      0.66750405    -0.52002440    -1.27180537
C      2.05106066    -0.04162924    -1.44550510
N      3.12934478     0.35463233    -1.56817933
C      0.61063671    -1.98072562    -1.34501153
C      0.54470078    -3.18109228    -1.38240537
C      0.47531867    -4.63369473    -1.43722465
H      0.99827160     1.99160404     0.02991106
H     -0.61080620     1.95494082    -0.70823489
H     -0.44270600     1.88239252     1.05018290
H      0.64586913    -0.37079846     0.88751735
H     -0.94426343    -0.40458775     0.13721059
H      0.08628852    -0.09760307    -2.10444643
H      1.47240778    -5.06878460    -1.56340785
H      0.04568525    -5.04532608    -0.51770851
H     -0.14413836    -4.96986465    -2.27553345
      16
Molecule      10026 -1589.17149532   CNC(C#N)C#CC
C      0.17016907     1.49338405     0.06683029
N     -0.20316326     0.11329849    -0.23487227
C      0.65828354    -0.54137446    -1.21703273
C      2.09447782    -0.57107794    -0.81017639
N      3.19063576    -0.54609935    -0.44399211
C      0.19681701    -1.89938901    -1.50711284
C     -0.17774222    -3.01912769    -1.73427916
C     -0.63297785    -4.37258907    -2.01215715
H      1.19922443     1.61470805     0.43916910
H      0.06173497     2.10214915    -0.83774798
H     -0.52054624     1.88558837     0.81715355
H     -0.22285320    -0.44714521     0.61069119
H      0.61231463     0.06055042    -2.13634109
H     -0.74071976    -4.53917714    -3.08913473
H      0.07523075    -5.11371740    -1.62703853
H     -1.60530077    -4.56331791    -1.54573657
      16
Molecule      10027 -1603.45800340   COC(C#C)C#CC
C     -0.25209468     1.30779306    -0.08235473
O      0.15984098    -0.03434782     0.08330613
C      0.70489466    -0.60210615    -1.10206661
C      1.31713894    -1.88633347    -0.74891664
C      1.84263050    -2.93113425    -0.47998247
C     -0.29436124    -0.76192761    -2.17156548
C     -1.11568594    -0.87207948    -3.04453895
C     -2.10720832    -1.02241253    -4.09898107
H      0.58667015     1.95227436    -0.38949708
H     -1.05484996     1.40055623    -0.82585792
H     -0.62017608     1.64320767     0.88933433
H      1.50355682     0.06307925    -1.47946728
H      2.29854471    -3.85900528    -0.23696722
H     -1.93498065    -1.94071782    -4.67076564
H     -3.11909795    -1.07599075    -3.68315173
H     -2.07739529    -0.18145742    -4.80015488
      15
Molecule      10028 -1520.24962030   COC(C#N)C#CC
C     -0.05853057     1.44446117     0.15106655
O      0.29941427     0.09411248    -0.09957429
C      0.70291529    -0.60512226     1.05842854
C     -0.43639641    -0.79090136     1.99985615
N     -1.32541220    -0.89607316     2.72983848
C      1.27153773    -1.89523006     0.68213177
C      1.75490538    -2.95748831     0.39426736
C      2.32958847    -4.24411332     0.03567925
H      0.77739664     2.00333863     0.59746635
H     -0.30585902     1.88184000    -0.81734244
H     -0.93017558     1.51873608     0.81460365
H      1.46227976    -0.01802471     1.60556310
H      3.40130740    -4.27657016     0.25782621
H      1.84521488    -5.05688980     0.58681979
H      2.20171179    -4.44196583    -1.03373329
      16
Molecule      10029 -1589.27691691   CC#CC(CO)C=O
C      0.01543478     1.44569278    -0.02402864
C     -0.00331746    -0.00926814     0.01157437
C     -0.00859372    -1.21306272     0.05774424
C     -0.03531089    -2.67042309     0.05457602
C     -1.48646201    -3.20154283    -0.06311347
O     -1.53367997    -4.60679225    -0.18771827
C      0.79097430    -3.19467515    -1.12543811
O      1.74877540    -3.90865598    -1.01508621
H      0.86263421     1.81587481    -0.61148682
H     -0.90067528     1.84499806    -0.47243547
H      0.10262441     1.86443790     0.98439063
H      0.42559635    -3.07070508     0.96685208
H     -2.06918524    -2.83190990     0.79210656
H     -1.94517471    -2.79918256    -0.97169021
H     -1.16074850    -4.99802114     0.60929568
H      0.42311918    -2.84504294    -2.11562791
      18
Molecule      10030 -1777.98093693   CCC(C=O)C#CC
C     -0.02583843     1.57030889     0.06705800
C      0.07675309     0.04358237     0.05073325
C      0.65757376    -0.51686539    -1.27869742
C      2.12680733    -0.10550816    -1.39831700
O      2.54122960     0.74037585    -2.14415486
C      0.56813524    -1.97188414    -1.34247939
C      0.54086275    -3.17576539    -1.37846452
C      0.48814940    -4.62948037    -1.43564234
H      0.94771439     2.04540786    -0.08710257
H     -0.69425923     1.92871237    -0.72281636
H     -0.42243380     1.91869584     1.02515842
H      0.70033127    -0.31032128     0.88094525
H     -0.90993878    -0.40711666     0.19645287
H      0.12797302    -0.05782728    -2.12202993
H      2.79927785    -0.65665210    -0.70236049
H      1.46388706    -5.05125131    -1.70052721
H      0.19234838    -5.05659636    -0.47121201
H     -0.23402336    -4.96985436    -2.18573722
      17
Molecule      10031 -1649.34149578   CNC(C=O)C#CC
C      0.07380709     1.55808495     0.03432974
N     -0.16941745     0.12260926    -0.10597301
C      0.61330469    -0.49990766    -1.15998774
C      2.11881215    -0.64876667    -0.83812132
O      2.58599207    -0.42308737     0.24596728
C      0.14263166    -1.84680582    -1.49502706
C     -0.17349519    -2.98284994    -1.74010568
C     -0.59132825    -4.34322170    -2.04442141
H      1.12390738     1.82993347     0.21717333
H     -0.26265066     2.07095832    -0.87418176
H     -0.52675257     1.93634971     0.86604120
H      0.05066741    -0.34472661     0.76821294
H      0.54282202     0.13293635    -2.05869010
H      2.74006590    -1.01784165    -1.68409695
H     -0.49384176    -4.55767481    -3.11417995
H      0.01217108    -5.07773043    -1.50026560
H     -1.63922774    -4.50239431    -1.76800000
      16
Molecule      10032 -1580.93982611   COC(C=O)C#CC
C     -0.06836798     1.38571722     0.32588351
O     -0.29536365     0.00827510     0.08068769
C      0.45014983    -0.48960507    -1.01959497
C      1.92326071    -0.66842701    -0.59941568
O      2.86269973    -0.22998058    -1.20469813
C     -0.06641092    -1.79269443    -1.41378326
C     -0.42027431    -2.89763818    -1.73611200
C     -0.87310280    -4.22249262    -2.12991454
H      0.98177631     1.60208106     0.56887035
H     -0.35551164     1.99960683    -0.54045519
H     -0.69163387     1.65814247     1.17979546
H      0.42714230     0.21392915    -1.86634505
H      2.02792761    -1.24243033     0.34738688
H     -0.02720078    -4.90581453    -2.26124603
H     -1.53342088    -4.65207368    -1.36902730
H     -1.42674341    -4.18905852    -3.07425659
      18
Molecule      10033 -1705.65545055   CCN(C=O)C=NC
C      0.04674909     1.61091567    -0.63459669
C      0.03130168     0.10442914    -0.37204403
N      0.94876754    -0.64161737    -1.23680541
C      2.17711904    -1.06346789    -0.76501533
O      3.00757588    -1.66253548    -1.40764653
C      0.58564969    -0.93355354    -2.55067083
N     -0.53070276    -0.57276222    -3.02735208
C     -0.81756649    -0.94414795    -4.39838665
H      1.04543349     2.02901633    -0.47442704
H     -0.26245584     1.82016992    -1.66037860
H     -0.64774833     2.11434472     0.04504139
H      0.31599297    -0.10909298     0.66286086
H     -0.97173835    -0.29565887    -0.53662101
H      2.31821442    -0.78764270     0.29689152
H      1.35893384    -1.49483731    -3.08197011
H     -1.73333880    -1.54562621    -4.43060871
H     -1.01103605    -0.04190624    -4.99006439
H     -0.00951729    -1.51319131    -4.88371381
      17
Molecule      10034 -1640.54004797   COC(CC#C)=NC
C      1.47509885     0.27400400    -0.31355446
O      0.25702687    -0.11119690     0.32736365
C      0.27142433    -0.16708662     1.70255597
C      0.18620131    -1.58855283     2.22868801
C      1.30644391    -2.42682742     1.81007695
C      2.23248077    -3.11677457     1.47704632
N      0.25550860     0.81104517     2.49827449
C      0.21803644     2.17150407     1.99137891
H      2.26941271    -0.44575381    -0.09091797
H      1.26871849     0.26846336    -1.38550565
H      1.79658619     1.27746453    -0.01511339
H      0.12126040    -1.54292868     3.31864250
H     -0.74951132    -2.02777801     1.85686340
H      3.04616150    -3.73410951     1.18665686
H      1.21276464     2.62666924     2.07314648
H     -0.12276391     2.25040644     0.95209509
H     -0.45000327     2.75946652     2.62839771
      16
Molecule      10035 -1564.53421855   COC(CC#N)=NC
C     -0.06525031     1.52057162     0.11031853
O      0.04212185     0.09513529     0.12490762
C     -1.12017741    -0.58880879     0.11370751
C     -0.81241096    -2.08937157     0.10030419
C     -1.04597987    -2.69439971    -1.20876588
N     -1.23853242    -3.17092070    -2.24350314
N     -2.23866739    -0.00879492     0.11902649
C     -3.48425837    -0.74287887     0.08038500
H      0.96035744     1.89099077     0.11004945
H     -0.59865639     1.85761728    -0.78237633
H     -0.60479166     1.87724545     0.99175519
H      0.23449467    -2.22923146     0.37893019
H     -1.42933113    -2.60557252     0.84218630
H     -3.39367053    -1.83429490     0.16882969
H     -4.13498449    -0.38666229     0.88624500
H     -3.99962782    -0.53018699    -0.86312364
      18
Molecule      10036 -1797.03400693   CCC(CC#C)C#C
C      0.74498231    -0.27539607     1.39792376
C      0.08756354    -0.10766214     0.02745654
C     -1.35689495    -0.65305028    -0.03286712
C     -2.04471787    -0.32599356    -1.39244445
C     -2.20501393     1.10361291    -1.62481548
C     -2.34033285     2.28607270    -1.79491417
C     -1.40289123    -2.09485975     0.20155277
C     -1.43637820    -3.28613298     0.36239139
H      1.76599773     0.11763160     1.39028518
H      0.18720659     0.26267926     2.17256948
H      0.78899954    -1.32924547     1.68827601
H      0.05325529     0.95200812    -0.24636931
H      0.68390047    -0.61681554    -0.73947678
H     -1.94018602    -0.15605615     0.75420663
H     -1.45629857    -0.77519380    -2.20188640
H     -3.02503535    -0.81450430    -1.41765372
H     -2.46353090     3.32789037    -1.95883275
H     -1.46986183    -4.33571284     0.52028099
      17
Molecule      10037 -1714.20275702   CCC(CC#C)C#N
C      0.05794720     1.56139802     0.02173036
C     -0.01097469     0.03372661    -0.01301271
C     -1.45168566    -0.52475808     0.02174858
C     -1.46371600    -2.07308692    -0.11326084
C     -2.80157633    -2.63517662    -0.22969252
C     -3.91448674    -3.07473737    -0.33447168
C     -2.14165767    -0.10689669     1.24684347
N     -2.65564005     0.23235515     2.22485702
H      1.09713509     1.90021061    -0.01378753
H     -0.46645794     2.00137659    -0.83336760
H     -0.39550654     1.95802264     0.93474309
H      0.46258655    -0.34191150    -0.92757366
H      0.55020506    -0.38810393     0.82895874
H     -2.01322538    -0.10853692    -0.82375999
H     -0.87307847    -2.33298705    -0.99995981
H     -0.94450327    -2.51006559     0.74803158
H     -4.89653682    -3.47072649    -0.41533347
      17
Molecule      10038 -1714.16447895   CCC(CC#N)C#C
C      0.05741678     1.55650379    -0.00126745
C     -0.01331296     0.02916631    -0.02359649
C     -1.45719473    -0.52022996     0.04793910
C     -1.44451752    -2.06734672    -0.10211677
C     -2.78001090    -2.65071793    -0.19939727
N     -3.83643835    -3.10865051    -0.29373905
C     -2.12996365    -0.12625789     1.28305327
C     -2.66307437     0.18079851     2.31537108
H      1.09593119     1.89599847    -0.05133092
H     -0.47743219     1.98995910    -0.85335129
H     -0.38836698     1.95633451     0.91363027
H      0.44751343    -0.35082795    -0.94364257
H      0.56120767    -0.38537889     0.81343022
H     -2.02109226    -0.11103356    -0.80092039
H     -0.88279183    -2.33673584    -1.00342099
H     -0.92372514    -2.51404062     0.75149551
H     -3.15315502     0.45367838     3.21736156
      16
Molecule      10039 -1630.50177899   CCC(CC#N)C#N
C     -0.04257404     1.55757467     0.06322756
C      0.03352911     0.03154573    -0.00526770
C      0.70884409    -0.49504948    -1.29266771
C      0.82937374    -2.04265307    -1.26042623
C      1.62182389    -2.58474695    -2.36114970
N      2.26506210    -3.00475366    -3.22359133
C     -0.02672478    -0.06010220    -2.48469316
N     -0.63306849     0.28732095    -3.40487639
H      0.95567623     2.00651332     0.02763859
H     -0.62519747     1.96373096    -0.76854077
H     -0.51837819     1.87438280     0.99519311
H      0.60666504    -0.35408479     0.84589181
H     -0.97132129    -0.40052108     0.06691975
H      1.71948299    -0.07427364    -1.35914344
H      1.30007964    -2.33534759    -0.31585572
H     -0.16808402    -2.49392288    -1.27897004
      16
Molecule      10040 -1585.96178439   CNC(CC#C)C#N
C      0.11223693     1.49652033    -0.10717255
N     -0.09829509     0.06463583     0.08336940
C      0.64256786    -0.50194156     1.20056440
C      0.17625521    -1.95849038     1.46626506
C     -1.22600210    -2.00778929     1.85822830
C     -2.38637175    -2.01343526     2.17231043
C      2.08645831    -0.50013440     0.90296237
N      3.22254587    -0.50254256     0.69380135
H      1.15088985     1.67996525    -0.39937667
H     -0.53011147     1.84466956    -0.91982046
H     -0.10033062     2.10318229     0.79012211
H     -1.08255511    -0.12538419     0.24452674
H      0.51490787     0.07058795     2.13866243
H      0.33656786    -2.54238667     0.55357011
H      0.80456073    -2.39608984     2.24885544
H     -3.40912390    -2.04234572     2.45790585
      16
Molecule      10041 -1585.20689050   CNC(CC#N)C#C
C     -0.01251686     1.52233968     0.17119203
N     -0.05284005     0.07470989    -0.02332324
C      0.68155923    -0.44958398    -1.17356509
C     -0.05237283    -0.11277412    -2.50032641
C     -1.41063847    -0.64848915    -2.53722182
N     -2.47916285    -1.08403480    -2.59105637
C      2.08458308    -0.01147999    -1.26521929
C      3.22405213     0.36999638    -1.31372648
H      1.00345985     1.94415488     0.20756337
H     -0.56396230     2.02752480    -0.62824411
H     -0.52238902     1.75702034     1.10882640
H      0.28105289    -0.38958477     0.81296474
H      0.67066167    -1.54111664    -1.07203115
H     -0.08668944     0.97132315    -2.64400977
H      0.51771315    -0.52341459    -3.33921821
H      4.23555691     0.69245705    -1.35484832
      15
Molecule      10042 -1502.07820110   CNC(CC#N)C#N
C     -0.21911410     1.48933490    -0.06384439
N      0.11868585     0.07168111     0.05308510
C      0.74226594    -0.49001556    -1.13519094
C      1.20180397    -1.94623156    -0.85876599
C      2.22593553    -1.98445723     0.18176063
N      3.02762408    -1.97897811     1.01401286
C     -0.21676233    -0.50562633    -2.25438537
N     -0.94956441    -0.52389082    -3.14676518
H      0.63582146     2.12988373    -0.33783402
H     -0.99821160     1.61972492    -0.82079188
H     -0.61874998     1.83500045     0.89219022
H      0.75092928    -0.06695779     0.83558611
H      1.62077416     0.08553560    -1.48256794
H      0.33851487    -2.53764380    -0.53963344
H      1.59848848    -2.39194969    -1.77526653
      16
Molecule      10043 -1601.95888328   COC(CC#C)C#C
C     -0.21784591     1.42402514    -0.11598195
O      0.12874919     0.06583521     0.06333515
C      0.68530846    -0.54160920    -1.08465292
C      1.25397848    -1.90755714    -0.63932539
C      2.37461013    -1.77648979     0.28144255
C      3.31322973    -1.66493747     1.02294175
C     -0.30277102    -0.71350551    -2.15957062
C     -1.11570795    -0.86403564    -3.03211915
H      0.65860942     2.02894939    -0.39420719
H     -0.99021380     1.54888707    -0.88698545
H     -0.60529587     1.77944687     0.84108262
H      1.51677209     0.07378299    -1.46642018
H      0.43749111    -2.47120109    -0.17459967
H      1.56023981    -2.46297881    -1.53242943
H      4.13626018    -1.57157479     1.68706423
H     -1.83194420    -0.99138883    -3.80625757
      15
Molecule      10044 -1518.53840198   COC(CC#C)C#N
C      0.17221975     1.44204242    -0.11040835
O     -0.13123665     0.06742515     0.06193386
C      0.58989242    -0.55704876     1.08979722
C     -0.04060509    -1.94370419     1.33817729
C     -1.38314653    -1.84152276     1.89144790
C     -2.48238655    -1.75185679     2.36665329
C      2.02319584    -0.70038706     0.73549483
N      3.13872066    -0.80290062     0.45242008
H      1.22094831     1.59201599    -0.39973536
H     -0.47591303     1.80569204    -0.90933911
H     -0.03041244     2.01245464     0.80743169
H      0.53834248     0.03159351     2.01943990
H     -0.05466228    -2.48075887     0.38342709
H      0.60938296    -2.50812881     2.01609710
H     -3.45850441    -1.68069250     2.77885181
      15
Molecule      10045 -1519.83860160   COC(CC#N)C#C
C      0.15920461     1.41969147    -0.09306239
O     -0.12393474     0.04466092     0.09169142
C      0.60890774    -0.55873139     1.13467227
C     -0.02466151    -1.94819976     1.36345222
C     -1.40699646    -1.85024911     1.82533930
N     -2.49309982    -1.77745427     2.21151646
C      2.03793706    -0.69385882     0.82219965
C      3.20410456    -0.81186431     0.55757727
H      1.20739947     1.58168647    -0.37657890
H     -0.49056136     1.76694092    -0.89825918
H     -0.05669669     1.99757751     0.81755552
H      0.50430808     0.03217505     2.05964918
H      0.00789425    -2.50256025     0.42074793
H      0.56486435    -2.50326999     2.09878360
H      4.23681174    -0.90925081     0.32692226
      14
Molecule      10046 -1435.11917570   COC(CC#N)C#N
C     -0.18325000     1.42468688    -0.08114548
O      0.13838078     0.04866634     0.07131831
C      0.69659670    -0.54323928    -1.06732010
C      1.23733091    -1.92611539    -0.64951368
C      2.34113947    -1.80090410     0.29838191
N      3.22679014    -1.70225211     1.03267304
C     -0.30036367    -0.69991946    -2.15352186
N     -1.08441932    -0.81167677    -2.99441743
H      0.70798207     2.01263070    -0.34047958
H     -0.95128225     1.57464562    -0.85085254
H     -0.56791707     1.75959668     0.88286841
H      1.52473067     0.06467355    -1.46499449
H      0.42262793    -2.49590521    -0.19260888
H      1.57598015    -2.47467319    -1.53358817
      15
Molecule      10047 -1506.38730862   NCC(CC#N)C#N
N     -0.02787410     1.48896949     0.03033515
C      0.00140284     0.03354637     0.00851181
C      0.84738232    -0.49828292     1.18829883
C      0.80778107    -2.04695406     1.24324569
C      1.44979844    -2.59814273     2.43348363
N      1.94520062    -3.02894164     3.38365472
C      2.22497611    -0.01010696     1.07226179
N      3.29956185     0.39102941     0.93140530
H      0.87827996     1.86443870    -0.23441212
H     -0.69877669     1.83629546    -0.64622863
H     -1.02153757    -0.33379582     0.14591440
H      0.38534586    -0.41271507    -0.92486334
H      0.42581969    -0.09115977     2.11312420
H     -0.23890110    -2.36980882     1.23176950
H      1.28610408    -2.46679751     0.35221688
      16
Molecule      10048 -1608.92298337   OCC(CC#C)C#C
O      0.20205525     1.36119839     0.32154953
C      0.09427051    -0.00645819     0.00565451
C     -1.36890907    -0.52472115     0.02610199
C     -2.18761390    -0.07572167    -1.22150934
C     -2.28351275     1.36953390    -1.40208892
C     -2.37075959     2.55879737    -1.56512853
C     -1.39186817    -1.98087982     0.11306479
C     -1.38322197    -3.18232553     0.15522167
H     -0.29751843     1.86215894    -0.33458454
H      0.54337817    -0.24832115    -0.97158377
H      0.66455725    -0.54521082     0.76719177
H     -1.83957182    -0.09876830     0.92083649
H     -1.73296372    -0.52602636    -2.11245167
H     -3.19677559    -0.49564312    -1.14709273
H     -2.46384134     3.60719872    -1.70938809
H     -1.38254404    -4.24280753     0.21208444
      15
Molecule      10049 -1525.47865671   OCC(CC#C)C#N
O      0.12548361     1.40331685     0.00818038
C      0.05405444     0.00037377    -0.03513418
C     -1.40358331    -0.52448216    -0.01196309
C     -1.44941871    -2.07179785    -0.10765801
C     -2.80024362    -2.60099892    -0.22528757
C     -3.92349058    -3.01368422    -0.32702581
C     -2.06204390    -0.03399160     1.20126448
N     -2.51455025     0.39192131     2.17619478
H     -0.19961194     1.69676066     0.86746248
H      0.51346249    -0.30556656    -0.98017078
H      0.61936443    -0.47159552     0.78307957
H     -1.93107858    -0.09764970    -0.87180052
H     -0.85561068    -2.36911149    -0.98085495
H     -0.95217414    -2.50185947     0.77001692
H     -4.91502460    -3.38548905    -0.40837310
      15
Molecule      10050 -1525.88214530   OCC(CC#N)C#C
O      0.11527383     1.39134846     0.04220539
C      0.04579837    -0.00984179    -0.03401228
C     -1.41281884    -0.52937879     0.00986416
C     -1.42998517    -2.07535032    -0.11220843
C     -2.77728468    -2.62764161    -0.21901724
N     -3.84425956    -3.05976783    -0.31523353
C     -2.06335927    -0.07066208     1.23345776
C     -2.54096941     0.33107927     2.26125975
H     -0.31367099     1.65718197     0.86490903
H      0.49693761    -0.29216811    -0.99088692
H      0.62138702    -0.49793397     0.76912995
H     -1.94069659    -0.10499219    -0.85239750
H     -0.86055330    -2.37238861    -1.00030377
H     -0.93305482    -2.52112017     0.75611798
H     -2.99897100     0.67128675     3.15773799
      14
Molecule      10051 -1441.37356258   OCC(CC#N)C#N
O      0.10180720     1.40202829    -0.01919864
C      0.04248404     0.00081839    -0.04354865
C     -1.41524436    -0.52920402     0.00332820
C     -1.44195718    -2.07631859    -0.07498558
C     -2.78958306    -2.62120223    -0.21211501
N     -3.85784187    -3.04303669    -0.33318250
C     -2.06081587    -0.03486696     1.22151875
N     -2.50391170     0.38923963     2.20116330
H     -0.18264752     1.70692734     0.85042123
H      0.49055124    -0.31501688    -0.99089943
H      0.61878785    -0.45890870     0.77372599
H     -1.95250066    -0.11339722    -0.85561349
H     -0.84790744    -2.39235158    -0.93965347
H     -0.97101314    -2.50593339     0.81540859
      18
Molecule      10052 -1771.03189707   CCC(CC#C)C=O
C     -0.01270293     1.56482960     0.05541054
C     -0.02760758     0.03874422    -0.06570553
C      0.75069223    -0.49587083    -1.29089671
C      0.92095382    -2.03041651    -1.20756658
C      1.66504420    -2.58563583    -2.33179524
C      2.27844377    -3.00963544    -3.27426812
C     -0.00456776    -0.11878612    -2.55335109
O      0.23952051     0.83184744    -3.24869489
H      1.00909340     1.93771796     0.18048690
H     -0.42948761     2.04441486    -0.83475322
H     -0.59715360     1.88940308     0.92137699
H      0.40790894    -0.40931491     0.83587405
H     -1.06356322    -0.32500758    -0.11256108
H      1.73321665    -0.01553945    -1.33837718
H      1.42505449    -2.28043409    -0.26640491
H     -0.07056222    -2.50127067    -1.15433513
H      2.81898076    -3.39254102    -4.10420987
H     -0.87095325    -0.78758147    -2.77779303
      17
Molecule      10053 -1688.04816236   CCC(CC#N)C=O
C      0.01824732     1.56394470     0.04388062
C     -0.01555659     0.03819509    -0.07423857
C      0.74561402    -0.50520140    -1.30799607
C      0.89203273    -2.04010339    -1.21137458
C      1.65424077    -2.61760669    -2.31726640
N      2.25718334    -3.05899084    -3.19852035
C     -0.01730545    -0.11375126    -2.56461865
O      0.21544718     0.85940257    -3.22997789
H      1.04528965     1.92522544     0.15789299
H     -0.40387800     2.04762339    -0.84108691
H     -0.55296473     1.89292604     0.91662904
H      0.42513944    -0.41279420     0.82321493
H     -1.05537263    -0.31508363    -0.11112754
H      1.73404634    -0.03846686    -1.36126604
H      1.38631677    -2.30378149    -0.27041699
H     -0.09841490    -2.51170812    -1.18729442
H     -0.87237551    -0.78932643    -2.80937598
      17
Molecule      10054 -1663.26655840   CCN(CC#C)C=O
C      0.28681095     1.23305974     0.31575107
C     -0.07097938    -0.16951205    -0.18561060
N      0.57491299    -0.52647430    -1.44103217
C      2.01397674    -0.78120665    -1.46744007
C      2.42081872    -1.86246187    -0.57194876
C      2.75921165    -2.73963184     0.17633106
C     -0.12848101    -0.64374510    -2.60479065
O      0.33940087    -0.92393725    -3.68858039
H      1.35724634     1.32731798     0.52086417
H      0.01049187     1.99445955    -0.41984372
H     -0.24659699     1.44357087     1.24775908
H      0.19293542    -0.91867478     0.56998425
H     -1.15150013    -0.24239794    -0.34504420
H      2.25257650    -1.02843489    -2.50634305
H      2.56673158     0.13258876    -1.21320032
H      3.06494773    -3.52477278     0.82295732
H     -1.20698760    -0.44735066    -2.44936497
      16
Molecule      10055 -1580.00860206   CCN(CC#N)C=O
C      0.24440846     1.33009811     0.26446507
C     -0.06744382    -0.10905597    -0.15492890
N      0.59121887    -0.51777495    -1.39093771
C      2.03092370    -0.71254011    -1.41535054
C      2.47133386    -1.74965068    -0.47232153
N      2.81064343    -2.54923419     0.28928019
C     -0.10486887    -0.73890281    -2.54902547
O      0.38493065    -1.06916980    -3.60670450
H      1.30966274     1.47198552     0.46971121
H     -0.05291380     2.03850829    -0.51437978
H     -0.30028116     1.57525328     1.18092839
H      0.21348212    -0.80688596     0.64313400
H     -1.14383839    -0.22651602    -0.31349555
H      2.28764666    -1.00610324    -2.43783262
H      2.56587295     0.21623023    -1.18410743
H     -1.18941261    -0.57472066    -2.40897671
      16
Molecule      10056 -1562.03171079   CNC(CC#N)C=O
C      0.29198847     1.01871789     0.88258945
N     -0.42738986     0.20565097    -0.09738961
C      0.33607131    -0.33693492    -1.20185096
C      1.20824708    -1.59382883    -0.93945600
C      2.40966486    -1.32571154    -0.15788471
N      3.36593044    -1.10436998     0.45292549
C     -0.63696202    -0.61913992    -2.35175696
O     -0.58476708    -1.57688422    -3.07759484
H      1.06930837     0.48471682     1.44561013
H      0.76728622     1.86055061     0.36848875
H     -0.42990276     1.43089903     1.59348289
H     -0.95899197    -0.52459969     0.36357416
H      0.98796391     0.47031873    -1.56909278
H      0.60725857    -2.35427247    -0.42766894
H      1.49249237    -2.02859237    -1.90330535
H     -1.42147952     0.16065398    -2.44605517
      16
Molecule      10057 -1577.72572261   COC(CC#C)C=O
C      0.07525447     0.95437689     0.83892804
O     -0.54156702     0.08595943    -0.09556107
C      0.29781839    -0.42555605    -1.10095475
C      1.14378678    -1.64938789    -0.68246578
C      2.35083154    -1.32837863     0.06619645
C      3.35789042    -1.06031192     0.66600807
C     -0.62727557    -0.78155003    -2.26596154
O     -0.37423192    -1.59821590    -3.11112477
H      0.80060885     0.43147765     1.47168508
H      0.58893363     1.78441381     0.33127756
H     -0.72406218     1.36015021     1.46344639
H      0.97529937     0.36276913    -1.47766246
H      0.49820256    -2.31839262    -0.10106434
H      1.40465420    -2.18386137    -1.60360861
H      4.24846642    -0.83188057     1.19721119
H     -1.56825879    -0.19141862    -2.26413785
      15
Molecule      10058 -1495.56904538   COC(CC#N)C=O
C      0.16879613     0.99439179     0.83310536
O     -0.48336110     0.08306024    -0.04006025
C      0.29017887    -0.40574644    -1.10190515
C      1.15746445    -1.63643825    -0.75219412
C      2.37867295    -1.31182755    -0.02442399
N      3.34680862    -1.04100472     0.54622250
C     -0.69616313    -0.76367902    -2.21773782
O     -0.49513519    -1.60276915    -3.05391548
H      0.96331177     0.51359814     1.41444530
H      0.60092934     1.83688164     0.27443578
H     -0.59592118     1.37289631     1.51433272
H      0.94135074     0.38837278    -1.51012990
H      0.55334405    -2.33215860    -0.16059450
H      1.41308926    -2.14141830    -1.68983534
H     -1.62323851    -0.15468055    -2.18382448
      16
Molecule      10059 -1581.73739064   OCC(CC#C)C=O
O      0.07240032     1.38183125     0.26428550
C     -0.01082467    -0.00333804     0.00127825
C     -1.45711905    -0.53241984     0.01084638
C     -1.46025619    -2.07380016    -0.13368273
C     -2.79661227    -2.63719894    -0.27288857
C     -3.90872983    -3.07806459    -0.38302753
C     -2.13449551    -0.10979480     1.30382000
O     -3.04623254     0.66838275     1.37939198
H     -0.47835379     1.84743302    -0.37412473
H      0.46229402    -0.27194658    -0.95668740
H      0.56882474    -0.49047504     0.79458729
H     -2.02126402    -0.08442010    -0.81485490
H     -0.84836968    -2.34953787    -1.00185469
H     -0.96216647    -2.51723561     0.73958553
H     -4.89036477    -3.47187577    -0.47811400
H     -1.69803313    -0.58364257     2.21573700
      15
Molecule      10060 -1499.53490522   OCC(CC#N)C=O
O      0.26428461     1.33256086     0.01697770
C      0.07102782    -0.06308140     0.12081366
C     -1.42105769    -0.46825025     0.02857459
C     -1.58948982    -1.99771202     0.10834678
C     -2.89313638    -2.44612375    -0.37403575
N     -3.91620314    -2.78982636    -0.78606314
C     -2.20801996     0.23488685     1.12644538
O     -2.79173592    -0.34438830     2.00624996
H      0.10916340     1.59515830    -0.89613597
H      0.63936517    -0.61409177    -0.64298426
H      0.47260197    -0.35361769     1.09793826
H     -1.79994515    -0.10033426    -0.93543035
H     -0.81487134    -2.49454119    -0.48632272
H     -1.47342613    -2.32096077     1.14749596
H     -2.18015367     1.34124318     1.07619578
      18
Molecule      10061 -1708.24580963   CC#CC(CO)CO
C     -0.03606894     1.47809949     0.06617277
C     -0.01558422     0.02297394     0.01959572
C      0.01998965    -1.18000488    -0.01790917
C      0.02706613    -2.63831814    -0.08626534
C     -1.40919162    -3.18688191    -0.05177601
O     -1.33007786    -4.59963455     0.06885187
C      0.78577249    -3.15656241    -1.32949410
O      2.14657777    -2.77150289    -1.35266673
H      0.75386959     1.90506057    -0.56160233
H     -0.99276449     1.87625118    -0.29000581
H      0.11602510     1.84755350     1.08648357
H      0.53475052    -3.04226366     0.80296087
H     -1.94374101    -2.73897001     0.79761564
H     -1.93469408    -2.88681629    -0.97167957
H     -2.22192611    -4.95658140     0.03335405
H      0.66563670    -4.24623111    -1.37743249
H      0.33612598    -2.72393852    -2.22938187
H      2.59070376    -3.21075485    -0.62041687
      22
Molecule      10062 -2086.86745297   CCC(CC)C#CC
C      0.80713005    -0.19599950    -1.31617453
C     -0.01511761    -0.06643576    -0.03308354
C      0.69295082    -0.62167615     1.22531090
C     -0.13025598    -0.32737411     2.50159918
C      0.57475735    -0.72264646     3.80003122
C      0.97681816    -2.05205581     1.09094640
C      1.18389434    -3.23411992     0.97860894
C      1.44669124    -4.66081897     0.84369584
H      1.04072204    -1.24349672    -1.52745061
H      0.26286473     0.21119300    -2.17390287
H      1.75536803     0.34752164    -1.23487007
H     -0.24915442     0.98946711     0.15125808
H     -0.97468080    -0.58437495    -0.15132886
H      1.65363807    -0.09208423     1.32346362
H     -0.35657552     0.74606277     2.51552991
H     -1.09172314    -0.84967363     2.42551424
H      0.79818312    -1.79331829     3.81399417
H      1.52137390    -0.18267099     3.91632890
H     -0.04800022    -0.49338726     4.67028489
H      1.98145237    -5.05243019     1.71626730
H      0.51650592    -5.23140032     0.74392230
H      2.05916182    -4.87202376    -0.04003960
      20
Molecule      10063 -1898.04420616   CCC(CO)C#CC
C     -1.51117882    -0.23106164     0.01436915
C      0.00995086    -0.09399832     0.08776600
C      0.73644003    -0.62483222    -1.16946067
C      2.23662214    -0.28736277    -1.13754536
O      2.36403913     1.12646240    -1.13740167
C      0.55523237    -2.06512591    -1.34703670
C      0.42607499    -3.25641261    -1.47242832
C      0.26140379    -4.69437224    -1.63581160
H     -1.91849451     0.33568544    -0.83058336
H     -1.80750312    -1.27688685    -0.11184517
H     -1.98343030     0.14780879     0.92604657
H      0.29189997     0.95570303     0.21047140
H      0.39204508    -0.63436299     0.96294201
H      0.32025813    -0.10430909    -2.04448311
H      2.68879573    -0.73527769    -0.23901540
H      2.72598564    -0.73352974    -2.01538570
H      3.29603606     1.34513363    -1.05138220
H      1.16688476    -5.15503992    -2.04641265
H      0.04728102    -5.18382302    -0.67915502
H     -0.56449851    -4.92622002    -2.31757701
      20
Molecule      10064 -1893.60081161   CCC(OC)C#CC
C      0.81051405     1.09820087    -0.41075389
C      0.29783639    -0.30887442    -0.09876997
C     -1.22223516    -0.35417624     0.11727443
O     -1.83004844     0.07324045    -1.09529853
C     -3.21916408     0.29519888    -0.99449243
C     -1.67475749    -1.69180928     0.52387960
C     -2.03709819    -2.79344952     0.85013358
C     -2.47315092    -4.12501880     1.24567847
H      1.89105383     1.08917909    -0.58222210
H      0.32267727     1.49720765    -1.30290018
H      0.61085881     1.78578706     0.41911912
H      0.53900978    -0.99595648    -0.91708015
H      0.77805191    -0.70481981     0.80229131
H     -1.48539312     0.36045654     0.91873251
H     -3.76050279    -0.62180773    -0.72438182
H     -3.45218398     1.06982968    -0.24655548
H     -3.56001580     0.63710490    -1.97469798
H     -3.33908233    -4.08176872     1.91545019
H     -2.75688193    -4.72367914     0.37315349
H     -1.67513945    -4.66315425     1.76910672
      18
Molecule      10065 -1706.80818544   COC(CO)C#CC
C      0.07599720     1.28655456    -0.07385966
O     -0.16126813    -0.08250880     0.18169450
C      0.64748285    -0.63067752     1.22091054
C      0.02977235    -2.00509280     1.52077978
O     -1.32698523    -1.87647007     1.87787323
C      2.05983412    -0.73068120     0.85019315
C      3.21891785    -0.84343297     0.54193617
C      4.62089649    -0.97608798     0.17403654
H      1.10752541     1.46048478    -0.40725421
H     -0.61303912     1.58812881    -0.86610641
H     -0.11295345     1.90152424     0.81926805
H      0.54336049    -0.00374154     2.12230477
H      0.16819924    -2.64580904     0.63674494
H      0.55434303    -2.46476513     2.36274902
H     -1.72272298    -1.32813412     1.18917625
H      5.07110932    -1.85418707     0.64975436
H      4.73569668    -1.09187849    -0.90915795
H      5.20032671    -0.09813258     0.47963003
      20
Molecule      10066 -1887.12993396   CCC(CC#C)OC
C     -0.47720745     1.09371964     0.52545729
C     -0.19125888    -0.33528709     0.06068473
C      0.54697097    -0.39375902    -1.28107485
C      0.85960384    -1.86346003    -1.66454139
C      1.81144056    -2.03542817    -2.75554405
C      2.61876981    -2.19259458    -3.63304312
O     -0.28739637     0.22685306    -2.24411618
C      0.37219362     0.88212254    -3.30960083
H      0.45262558     1.65192559     0.68376012
H     -1.06786409     1.62731927    -0.22272994
H     -1.03118677     1.09647079     1.46891391
H      0.40684274    -0.86418342     0.81233287
H     -1.13274783    -0.88975233    -0.04249435
H      1.49567241     0.16019919    -1.19821980
H      1.24834271    -2.37942847    -0.77735699
H     -0.09185211    -2.34689907    -1.91778041
H      3.32517815    -2.32920349    -4.41378529
H      1.09242757     1.62744446    -2.93903618
H      0.90215324     0.18230878    -3.96531050
H     -0.39972603     1.39877777    -3.88640020
      19
Molecule      10067 -1805.79278410   CCC(CC#N)OC
C     -0.46237907     1.10623823     0.47435473
C     -0.19773439    -0.33784449     0.04524283
C      0.54515398    -0.43301891    -1.29151426
C      0.84182955    -1.91574432    -1.63152478
C      1.66252061    -2.09568740    -2.82597366
N      2.32425622    -2.23215810    -3.76391573
O     -0.26908282     0.14740527    -2.29239538
C      0.40675908     0.93251899    -3.26087472
H      0.47467022     1.65256208     0.62974434
H     -1.03873889     1.63131750    -0.29109968
H     -1.02567333     1.13899801     1.41128488
H      0.38650527    -0.86071378     0.81209297
H     -1.14794873    -0.87751395    -0.05397224
H      1.49892191     0.11094548    -1.21742251
H      1.35303730    -2.39507551    -0.78911931
H     -0.11168522    -2.43503174    -1.77631474
H      1.10852572     0.34175880    -3.86078542
H     -0.36159312     1.34454403    -3.91942012
H      0.95256820     1.76404180    -2.79170978
      22
Molecule      10068 -2078.52408707   CCC(CC)CC#C
C      0.16199828     1.49348792    -0.14321021
C      0.02190397    -0.03102478    -0.08540736
C     -1.42125412    -0.53801963     0.09723071
C     -2.27611969    -0.32114530    -1.16596624
C     -3.78535573    -0.50287089    -0.96798968
C     -1.42141170    -2.03447647     0.50624791
C     -0.80230753    -2.29207910     1.80107448
C     -0.29870002    -2.48600315     2.87577513
H      1.21366776     1.78292150    -0.23393954
H     -0.36916744     1.93048418    -0.99459079
H     -0.23164998     1.95859999     0.76748384
H      0.44207118    -0.47645053    -0.99845675
H      0.62827451    -0.40785033     0.74557740
H     -1.87783163     0.02558082     0.92324342
H     -2.09832866     0.69265062    -1.54091424
H     -1.92137503    -0.99917236    -1.95505947
H     -4.04934192    -1.52431412    -0.67622018
H     -4.16402381     0.17081561    -0.19123062
H     -4.32823952    -0.28110614    -1.89217530
H     -2.44933428    -2.41386190     0.52902300
H     -0.90116740    -2.61407941    -0.26932893
H      0.14584678    -2.66802940     3.82252650
      21
Molecule      10069 -1996.59958834   CCC(CC)CC#N
C      0.29444356     1.06704702    -0.40991038
C      0.37023292    -0.42213664    -0.06041310
C      0.76787472    -0.71294005     1.39918008
C     -0.17949156    -0.09957743     2.45222257
C     -1.64631853    -0.54075133     2.37342728
C      0.93263294    -2.24450277     1.57805639
C      1.43959772    -2.62333347     2.89509268
N      1.84391541    -2.90528059     3.94067995
H      1.23691856     1.57655478    -0.18024696
H      0.09502159     1.20374739    -1.47700882
H     -0.50156639     1.57724083     0.14050990
H     -0.59124233    -0.90206214    -0.28412745
H      1.10403002    -0.90443255    -0.71903103
H      1.75794210    -0.26813101     1.56664339
H      0.21461693    -0.33789401     3.44679331
H     -0.12803161     0.99124197     2.36600971
H     -2.22974972    -0.05441944     3.16074361
H     -2.10600420    -0.27661213     1.41571072
H     -1.76112912    -1.62095090     2.51153968
H     -0.02335944    -2.75525814     1.41498587
H      1.62415116    -2.63281165     0.82167387
      20
Molecule      10070 -1889.42348107   CCC(CO)CC#C
C      0.36214163     1.41711664    -0.16458867
C      0.08701215    -0.09052512    -0.14332490
C     -1.38883371    -0.49373370     0.04313581
C     -2.24759009    -0.28568559    -1.20797513
O     -2.37136941     1.10267204    -1.47845924
C     -1.50522219    -1.98218440     0.46591589
C     -0.90373095    -2.27432271     1.76095225
C     -0.41447333    -2.50150067     2.83541631
H      1.43564081     1.60808231    -0.26583346
H     -0.16122902     1.90860634    -0.98541385
H      0.02980180     1.88574209     0.76853430
H      0.45928144    -0.54974525    -1.07054437
H      0.66368558    -0.54222788     0.67174135
H     -1.82583402     0.11611690     0.84424690
H     -1.78596868    -0.81712943    -2.05784936
H     -3.24095838    -0.73507181    -1.04468003
H     -2.88112907     1.20623202    -2.28719360
H     -2.56363064    -2.27168815     0.49412830
H     -1.03767043    -2.61461272    -0.30186752
H      0.01720069    -2.71005499     3.78266887
      19
Molecule      10071 -1809.34197766   CCC(CO)CC#N
C     -0.12174393     1.54625378     0.05522499
C      0.08378860     0.02893975     0.00082648
C      0.80228174    -0.46651471    -1.26940592
C      2.30807726    -0.12963646    -1.24945360
O      2.90646468    -0.08906617    -2.52773175
C      0.54917720    -1.98854354    -1.42130183
C      1.24975759    -2.60588030    -2.54597796
N      1.82851245    -3.08128973    -3.42753974
H      0.82498755     2.09397388     0.03646463
H     -0.72063812     1.89147291    -0.79415647
H     -0.64675221     1.83191566     0.97159023
H      0.64790497    -0.30322881     0.88372164
H     -0.89561981    -0.46095268     0.07056445
H      0.37709178     0.03938842    -2.14459767
H      2.44470614     0.87230515    -0.83248444
H      2.82934771    -0.82816889    -0.57216380
H      2.94524804    -0.98205767    -2.88766999
H      0.86389661    -2.50625206    -0.50603732
H     -0.52290983    -2.18171293    -1.53848767
      20
Molecule      10072 -1864.14551713   CCN(CC)CC#N
C     -0.14557092     1.40700138     0.62270708
C     -0.13306495    -0.10938440     0.43748368
N     -1.40633624    -0.64065448    -0.05283087
C     -1.86064957    -0.11253369    -1.34546162
C     -0.96087229    -0.38336723    -2.56291329
C     -1.43094600    -2.09340402     0.02934540
C     -2.77975144    -2.64090993    -0.16710626
N     -3.83195465    -3.08908845    -0.32948458
H      0.76780657     1.72224527     1.13571669
H     -0.18580438     1.94256503    -0.32996392
H     -1.00542087     1.71284977     1.22576785
H      0.71946106    -0.39573372    -0.20663042
H      0.05199165    -0.57916036     1.41107376
H     -2.85703891    -0.52721071    -1.53036637
H     -2.00023700     0.96587100    -1.22934061
H      0.03117370     0.06460495    -2.44914730
H     -0.82898487    -1.45411947    -2.74794125
H     -1.41744774     0.04757094    -3.45926407
H     -0.75703266    -2.60329375    -0.68501638
H     -1.09537354    -2.39127379     1.02955293
      18
Molecule      10073 -1700.13587726   COC(CO)CC#C
C      0.15279522     1.32158049    -0.17474737
O      0.02466222    -0.08967262    -0.20103265
C     -1.28324636    -0.60127146     0.01185500
C     -1.30008092    -1.95815663    -0.69946395
O     -0.91200897    -1.83224946    -2.04720305
C     -1.61689836    -0.76700977     1.51237550
C     -1.97414462     0.46325415     2.20776159
C     -2.29498535     1.47129347     2.77936336
H      1.17622899     1.54991077    -0.48312397
H     -0.54638822     1.79910954    -0.87650522
H     -0.02241103     1.73090481     0.82586928
H     -2.02144060     0.06105078    -0.46358133
H     -0.64454897    -2.65528327    -0.14970804
H     -2.31398121    -2.37118135    -0.68667929
H     -0.11300820    -1.29006835    -2.02669276
H     -2.45018394    -1.47691857     1.60282426
H     -0.75214976    -1.23692079     1.99619105
H     -2.57333491     2.36135234     3.28707961
      17
Molecule      10074 -1618.68891324   COC(CO)CC#N
C     -0.00181692     1.33840038     0.05146608
O      0.07506943    -0.07442497    -0.00723779
C      0.70512296    -0.58937892    -1.17361395
C      2.19811122    -0.78788721    -0.88445020
O      2.38539858    -1.62226191     0.23986981
C      0.01845925    -1.92865267    -1.49298365
C     -1.40541028    -1.76675246    -1.76993833
N     -2.52754316    -1.62866793    -2.00761960
H      0.98996349     1.81197019     0.03639422
H     -0.59624236     1.73726390    -0.78168932
H     -0.49633393     1.58987598     0.99204242
H      0.57305958     0.10116476    -2.01874368
H      2.69648421    -1.26782114    -1.73343649
H      2.66835881     0.19769158    -0.74019223
H      1.82505026    -1.25374853     0.93509509
H      0.50009842    -2.39467805    -2.35932858
H      0.15800289    -2.60299238    -0.64297472
      18
Molecule      10075 -1705.39817166   OCC(CO)CC#C
O      0.10730641     1.45475462    -0.19497539
C      0.02616396     0.03400708    -0.03722153
C     -1.41435228    -0.49588593    -0.03648062
C     -2.15379614    -0.13102302    -1.33552779
O     -2.35992889     1.25596944    -1.48964817
C     -1.42604035    -2.02956544     0.17035589
C     -0.86421802    -2.45832141     1.44589557
C     -0.40492857    -2.79295151     2.50542655
H     -0.23255442     1.85946857     0.61055351
H      0.57128125    -0.38129654    -0.89331369
H      0.54903104    -0.28355728     0.87329972
H     -1.95682764    -0.03235287     0.79881990
H     -1.59873072    -0.55806891    -2.19139883
H     -3.14668641    -0.59650811    -1.33713208
H     -1.49946648     1.67293063    -1.34078887
H     -2.45999686    -2.38840900     0.09379550
H     -0.87803005    -2.51204039    -0.65091675
H     -0.00089623    -3.10220277     3.43743721
      17
Molecule      10076 -1622.07620935   OCC(CO)CC#N
O      0.19152054     1.42292235     0.17778027
C      0.09192025     0.02847887     0.01413366
C     -1.36132579    -0.48362939     0.02025712
C     -2.11501024    -0.09178406    -1.25379708
O     -2.10254120     1.32818541    -1.37413601
C     -1.41386681    -2.02211321     0.16361091
C     -0.91329421    -2.49668503     1.45151796
N     -0.51997895    -2.86749710     2.47275270
H     -0.42399347     1.81801402    -0.45338753
H      0.58092690    -0.31433103    -0.91757261
H      0.64055076    -0.42335807     0.84751564
H     -1.87120344    -0.02873254     0.87719411
H     -1.62799831    -0.56068001    -2.12418495
H     -3.14994479    -0.46426325    -1.21019645
H     -2.45548582     1.57120412    -2.23497547
H     -2.44317469    -2.38065965     0.04619802
H     -0.82456605    -2.49651811    -0.63151896
      22
Molecule      10077 -2052.31803662   CCC(CC)CC=O
C      0.19540446     1.06682919     0.57074822
C     -0.11423777    -0.41655577     0.34525930
C     -1.56469376    -0.71364661    -0.08405402
C     -1.97753904    -0.04216510    -1.41428692
C     -1.24255254    -0.53165195    -2.66831749
C     -1.79963062    -2.24329291    -0.10699943
C     -3.23634342    -2.60091428    -0.39918059
O     -3.61201557    -3.26230008    -1.33374949
H      1.20975437     1.19519084     0.96108266
H      0.12593749     1.64771714    -0.35380722
H     -0.49708776     1.51064875     1.29497450
H      0.58062372    -0.82889242    -0.39704695
H      0.08462213    -0.96523549     1.27469984
H     -2.22228533    -0.29701347     0.69405071
H     -3.05466759    -0.19292165    -1.55996393
H     -1.84535799     1.04077328    -1.31395403
H     -0.15801863    -0.40543418    -2.58677306
H     -1.44610344    -1.58773099    -2.86826743
H     -1.57146750     0.03443193    -3.54509811
H     -1.15842360    -2.74102591    -0.83989339
H     -1.55484963    -2.64789288     0.88544466
H     -3.96861804    -2.18779510     0.33594522
      21
Molecule      10078 -1951.68559810   CCC(CC)NC=O
C     -0.21839132     1.46481644     0.38602056
C     -0.05435822    -0.04041663     0.16488858
C      0.63897002    -0.40988660    -1.15827156
C      0.89126868    -1.92416980    -1.26467054
C      1.69044660    -2.33972301    -2.50166474
N     -0.12675125     0.07619440    -2.30483442
C      0.33609476     0.98704919    -3.20250448
O      1.42890609     1.51298049    -3.17698507
H      0.75211610     1.97151471     0.38911854
H     -0.82375767     1.91882878    -0.40392072
H     -0.70808104     1.66818104     1.34311195
H      0.53168793    -0.47284895     0.98467759
H     -1.03628103    -0.53394795     0.20365618
H      1.59624625     0.11783756    -1.22056553
H      1.42068584    -2.24199567    -0.35846456
H     -0.07476625    -2.44930428    -1.24898224
H      1.84666130    -3.42250746    -2.52044652
H      1.17118993    -2.05945656    -3.42275651
H      2.67280083    -1.85666906    -2.51774992
H     -1.05887041    -0.28520911    -2.44191449
H     -0.41799232     1.20444213    -3.98622497
      20
Molecule      10079 -1884.10282829   CCC(CC)OC=O
C     -0.12503517     1.56009340     0.23407548
C     -0.02437703     0.03987124     0.09057852
C      0.69421869    -0.41720040    -1.17979661
C      0.84446935    -1.93650285    -1.27058621
C      1.61915795    -2.41067342    -2.50218912
O     -0.06916058     0.03333849    -2.32206804
C      0.49385241     0.88798239    -3.19261311
O     -0.07714753     1.30244723    -4.15714830
H      0.86689409     2.02603494     0.24972661
H     -0.69193238     1.99922159    -0.59153174
H     -0.63110142     1.82945763     1.16549098
H      0.51437432    -0.38159499     0.94773380
H     -1.02611354    -0.40594884     0.09904793
H      1.68933550     0.05191812    -1.22594657
H      1.34853052    -2.27632788    -0.35790400
H     -0.15699905    -2.38289979    -1.26121252
H      1.11449939    -2.11336688    -3.42559533
H      2.63283680    -1.99429870    -2.52073540
H      1.70965396    -3.50060665    -2.50821832
H      1.53210168     1.16018792    -2.91827763
      20
Molecule      10080 -1861.22069550   CCC(CC=O)OC
C      1.03357601     1.90711815    -0.05109505
C      0.58077091     0.45043644     0.06398640
C      0.91252447    -0.38325811    -1.17761668
C      0.51260758    -1.86314316    -0.97652747
C      0.81065175    -2.72389785    -2.18175935
O      1.64357851    -3.59538092    -2.20895498
O      0.21183289     0.15871320    -2.29470144
C      1.00495054     0.42040467    -3.43312358
H      2.12148374     1.97901871    -0.16190142
H      0.57110654     2.38606171    -0.91829242
H      0.75326213     2.47627978     0.84007106
H      1.04510710    -0.02347515     0.93705709
H     -0.50433840     0.40779993     0.22009459
H      1.99600373    -0.33232969    -1.36329284
H      1.03921492    -2.28049181    -0.11351902
H     -0.56867436    -1.89208891    -0.78837132
H      0.19415841    -2.49511015    -3.07885211
H      1.79521212     1.15532263    -3.22244524
H      1.47854191    -0.48932460    -3.83192078
H      0.34018487     0.82946378    -4.19841838
      20
Molecule      10081 -1864.19697291   CCC(CO)CC=O
C      0.45057180     1.30267948    -0.21408469
C      0.05812989    -0.17554659    -0.11737728
C     -1.44962253    -0.45896139     0.05864251
C     -2.27322216    -0.23076552    -1.21260941
O     -2.29012591     1.15326811    -1.52851347
C     -1.67145589    -1.90696505     0.54838518
C     -1.16871511    -2.12094351     1.95829117
O     -0.43380307    -3.00722590     2.30900732
H      1.53768758     1.40379401    -0.29496006
H     -0.01286408     1.78368995    -1.07591695
H      0.13296179     1.85026334     0.68038595
H      0.40941234    -0.71456335    -1.00841148
H      0.59572230    -0.62599476     0.72674282
H     -1.84980054     0.22493206     0.82183194
H     -1.84066150    -0.82291535    -2.03627346
H     -3.29845568    -0.60034225    -1.04887533
H     -2.76421143     1.26687682    -2.35742058
H     -2.74968852    -2.12572252     0.56483622
H     -1.19073481    -2.63849571    -0.10927611
H     -1.54946364    -1.36978586     2.69145342
      19
Molecule      10082 -1764.14435313   CCC(CO)NC=O
C      0.11524495     1.55839171    -0.20966049
C      0.09805945     0.03698256    -0.05316774
C      0.71384587    -0.71531395    -1.24733675
C      0.71660362    -2.22886476    -1.02932368
O     -0.64175178    -2.65967049    -1.01698010
N      0.02109033    -0.42783045    -2.49845078
C      0.55814225     0.30779662    -3.50449303
O      1.63454151     0.86889552    -3.47079002
H      1.13377673     1.93411893    -0.35033736
H     -0.47282781     1.87281552    -1.07661108
H     -0.30676012     2.04422134     0.67534937
H      0.65989205    -0.24944415     0.84513227
H     -0.92693270    -0.31974857     0.09831192
H      1.74570545    -0.38100534    -1.39216896
H      1.27509412    -2.71351793    -1.84290303
H      1.21843179    -2.46452816    -0.07907027
H     -0.65903311    -3.61957963    -0.97407387
H     -0.85301836    -0.90788759    -2.64967384
H     -0.11365191     0.34770012    -4.38565132
      19
Molecule      10083 -1745.77526845   CCC(CO)OC=N
C     -0.38263782     1.51991540    -0.37837568
C     -0.21945796     0.02090319    -0.12099819
C      0.64597877    -0.30058142     1.09479300
C      0.82443261    -1.80359787     1.33411190
O      1.46015043    -2.43969153     0.24631965
O      1.95847524     0.25390331     0.86295153
C      2.61106950     0.80271298     1.90665427
N      3.82717261     1.12008923     1.79559624
H      0.58595604     1.99278894    -0.56023871
H     -1.01528811     1.69717126    -1.25282372
H     -0.84929353     2.02381550     0.47613695
H     -1.19928943    -0.44426629     0.04223545
H      0.21912269    -0.47665271    -0.99144396
H      0.21578662     0.16156019     1.99599613
H      1.38476375    -1.95191744     2.27195228
H     -0.15527877    -2.27830149     1.45484783
H      2.28036840    -1.95658112     0.08713884
H      1.97666680     0.94131420     2.79349992
H      4.15431876     1.55060752     2.65789074
      18
Molecule      10084 -1695.92591623   CCC(CO)OC=O
C     -0.14233858     1.54422469     0.32849225
C      0.01798743     0.03000867     0.18139454
C      0.66909747    -0.39676285    -1.13244983
C      0.79772593    -1.91433883    -1.28719403
O     -0.45521663    -2.56324496    -1.25377168
O     -0.16034575     0.05779811    -2.23046357
C      0.38657597     0.82641664    -3.19139868
O     -0.22196562     1.19111773    -4.15150422
H      0.82419104     2.05804601     0.26953174
H     -0.78916129     1.95101898    -0.45365668
H     -0.59017969     1.79337986     1.29457995
H      0.63969333    -0.36361905     0.99488250
H     -0.95080623    -0.47246711     0.26022989
H      1.66460310     0.06068651    -1.22899274
H      1.34232821    -2.13287135    -2.21955225
H      1.38618070    -2.31645955    -0.45573264
H     -0.98896677    -2.17573856    -1.95757173
H      1.44494732     1.07988899    -2.98636504
      18
Molecule      10085 -1675.21559371   COC(CO)CC=O
C      0.03695457     1.31746098    -0.11826329
O     -0.05838098    -0.09061821    -0.01413715
C     -1.39388915    -0.60241984    -0.02084619
C     -1.84081186    -0.80764110    -1.47445155
O     -0.94258806    -1.65099011    -2.16540763
C     -1.37102970    -1.92332628     0.75905259
C     -0.93457291    -1.75434533     2.19651215
O     -1.53270780    -2.19894016     3.14389696
H      1.10009187     1.56762211    -0.09382706
H     -0.39226569     1.70065298    -1.05428231
H     -0.46582830     1.81476203     0.72359764
H     -2.07021917     0.11313257     0.47256886
H     -2.82626486    -1.28370124    -1.50473872
H     -1.93343304     0.17233069    -1.96983786
H     -0.06127262    -1.30279875    -1.97926186
H     -2.35592976    -2.39787325     0.74447292
H     -0.66285678    -2.59189076     0.25286918
H      0.00565924    -1.17729910     2.32774665
      18
Molecule      10086 -1679.60878751   OCC(CO)CC=O
O      0.71958994     0.28224355     0.77301781
C     -0.15514901     0.46219082    -0.32627472
C     -1.45948952    -0.34738962    -0.21164844
C     -2.24256378    -0.30367865    -1.52386271
O     -2.52929486     1.05284583    -1.82404402
C     -1.19351572    -1.79645227     0.21543414
C     -1.01721809    -2.00386180     1.70153066
O     -1.06049851    -1.13955631     2.54305700
H      0.19768594     0.36185264     1.58077182
H     -0.40345908     1.51965906    -0.48257357
H      0.40354452     0.12609937    -1.21051207
H     -2.08551155     0.12071675     0.55875709
H     -1.64784093    -0.77259973    -2.32630171
H     -3.16919720    -0.89116715    -1.41768981
H     -2.96781113     1.08962267    -2.67880825
H     -2.01874956    -2.46201294    -0.08331815
H     -0.30138556    -2.21119121    -0.27573571
H     -0.85753789    -3.06509168     1.99598676
      17
Molecule      10087 -1579.63711645   OCC(CO)NC=O
O      0.11799043     1.37022981    -0.32564390
C      0.05942025    -0.01122345    -0.00898749
C     -1.38909290    -0.51541273     0.07379112
C     -2.11636472     0.01332812     1.32008041
O     -2.15305061     1.44342841     1.36046192
N     -2.07872452    -0.10582809    -1.14553997
C     -3.15662267    -0.76460046    -1.64149395
O     -3.70259721    -1.70327823    -1.09777565
H     -0.41602961     1.81559245     0.34946964
H      0.59168534    -0.53554991    -0.80925539
H      0.57314535    -0.23633184     0.93784424
H     -1.39815806    -1.61051350     0.12497882
H     -3.12793376    -0.40637205     1.35752270
H     -1.57970684    -0.30070926     2.22093720
H     -2.77771138     1.72635882     0.68344842
H     -1.65400729     0.64849418    -1.66541564
H     -3.49481158    -0.34396539    -2.60937659
      17
Molecule      10088 -1564.07048905   OCC(CO)OC=N
O      0.29801705     0.94662032    -0.61127314
C      0.15073050    -0.15679985     0.24707350
C     -1.26582513    -0.74224036     0.27210257
C     -2.31937544     0.22474482     0.83316491
O     -2.26105108     1.53865642     0.31962503
O     -1.56013490    -1.35057890    -1.02144254
C     -2.10464601    -0.73350842    -2.06175931
N     -2.61839025     0.42861976    -2.08746926
H     -0.39113519     1.57482939    -0.34511030
H      0.84692339    -0.92870481    -0.09770437
H      0.41759641     0.08392360     1.29152364
H     -1.25471467    -1.61823926     0.93148037
H     -3.31920023    -0.21731287     0.71024101
H     -2.12520051     0.29412174     1.90997310
H     -2.51898629     1.42850912    -0.62641156
H     -2.07423218    -1.41258700    -2.91889360
H     -2.97531004     0.64717286    -3.01255199
      16
Molecule      10089 -1505.77234934   OCC(CO)OC=O
O      0.26472391     1.03744706    -0.40252127
C      0.06903419    -0.28501498     0.05598548
C     -1.39129499    -0.71411565     0.24479719
C     -2.16999863     0.19727259     1.19860673
O     -2.24109756     1.54307854     0.73136032
O     -2.18223082    -0.87243335    -0.95286440
C     -1.88459699    -0.24725362    -2.12028261
O     -2.58547438    -0.38334463    -3.08000465
H     -0.39677132     1.59398137     0.03507673
H      0.55715968    -0.95329840    -0.66260377
H      0.56266565    -0.44622727     1.02900066
H     -1.36814269    -1.71734050     0.68873313
H     -3.17357813    -0.21507243     1.35735816
H     -1.65882592     0.23487491     2.16590032
H     -2.86140865     1.56913213    -0.00584806
H     -0.97986960     0.37580993    -2.07604047
      18
Molecule      10090 -1706.10851238   CCC(NC=O)=NC
C      0.03569652     1.65354003     0.00715690
C     -0.00384770     0.12740223    -0.03294421
C     -1.40420977    -0.43578784     0.01492685
N     -1.53633487    -1.84376539    -0.01747088
C     -0.57755584    -2.83118008    -0.08799684
O      0.61892574    -2.68395232    -0.13824550
N     -2.41356674     0.33581591     0.08150459
C     -3.75633956    -0.21238276     0.12722517
H      1.07364139     1.99713991    -0.03034701
H     -0.50629777     2.08590925    -0.83702646
H     -0.42687687     2.03771079     0.91918322
H      0.49314045    -0.25585756    -0.93090429
H      0.57117148    -0.30322840     0.79417024
H     -2.48503300    -2.18612818     0.01599166
H     -1.05847727    -3.83012415    -0.09352939
H     -4.00470290    -0.80237954    -0.76953830
H     -3.92385055    -0.85290280     1.00795600
H     -4.47661401     0.60706849     0.18331390
      17
Molecule      10091 -1636.77122609   CCC(OC=O)=NC
C      2.64390122    -1.17155450     1.33426089
C      2.68876750    -0.25665283     0.11337169
C      2.84556234     1.20123854     0.43880137
O      2.75817175     1.99168334    -0.72946638
C      3.87750609     2.63040927    -1.15814987
O      3.87961915     3.34088124    -2.11465683
N      2.98116530     1.65883421     1.59919323
C      3.06245024     3.07808901     1.88502347
H      2.52408743    -2.21266656     1.02192238
H      3.56106685    -1.08728344     1.92188689
H      1.81087403    -0.90691832     1.98999666
H      3.50911137    -0.53917348    -0.56122819
H      1.77937156    -0.35712016    -0.49327722
H      4.75960087     2.40375941    -0.53280846
H      2.36932132     3.30243667     2.70191496
H      4.06735556     3.31496716     2.25158391
H      2.83026325     3.73467643     1.03846125
      16
Molecule      10092 -1519.80848115   CN=C(CO)NC=O
C      0.07556871     1.34131118     0.01661127
N      0.04774975    -0.10625094     0.09990960
C     -1.05353577    -0.74056349     0.16205943
C     -0.98627504    -2.25638262     0.24690606
O      0.34152433    -2.69232207     0.24043615
N     -2.30648573    -0.11322879     0.15565507
C     -3.56135843    -0.68541025     0.21876023
O     -3.80419434    -1.86355395     0.29175632
H      1.11251321     1.68042835    -0.02708328
H     -0.43119789     1.71834205    -0.88502197
H     -0.38936474     1.81996077     0.89223306
H     -1.51210604    -2.58364781     1.15503560
H     -1.55333876    -2.68314523    -0.59251958
H      0.87274925    -1.87987681     0.18137773
H     -2.29383649     0.89485965     0.09843838
H     -4.34643536     0.09503317     0.19319089
      15
Molecule      10093 -1446.79963696   CN=C(CO)OC=O
C     -2.06257625     0.37162769    -1.32845252
N     -1.15329158    -0.68596608    -0.92217657
C      0.09171553    -0.57469504    -1.07694461
C      1.01461840    -1.69034715    -0.63297257
O      1.76496333    -1.35294031     0.52974817
O      0.64885565     0.54030670    -1.69688170
C      1.94412230     0.93720651    -1.48171367
O      2.41918868     1.81948531    -2.12594353
H     -2.72441267     0.59900868    -0.48629056
H     -1.57314190     1.28959769    -1.66636431
H     -2.69942743    -0.00967501    -2.13442887
H      0.39005329    -2.57421230    -0.47254960
H      1.75045975    -1.91486103    -1.41180571
H      1.13819865    -1.22294331     1.25043443
H      2.43930415     0.38768809    -0.67002017
      17
Molecule      10094 -1592.10321956   CNC(NC=O)=NC
C     -0.07673508     1.47033325    -0.02605512
N      0.09045376     0.03457361    -0.00064467
C      0.60292018    -0.62273583    -1.07072478
N      0.66052630    -2.03911828    -0.92612830
C      0.22175379    -2.82364324     0.10254336
O     -0.31256134    -2.44415720     1.12529729
N      1.00875349    -0.00926992    -2.11669685
C      1.56663275    -0.75687227    -3.22165949
H      0.88003051     1.97275470    -0.20081768
H     -0.76274672     1.78650300    -0.82101380
H     -0.47678194     1.78840272     0.93883314
H     -0.27315443    -0.52509807     0.75631622
H      1.07230087    -2.52368063    -1.70789796
H      0.41101012    -3.89423663    -0.10034485
H      2.48323150    -1.31279209    -2.95757330
H      0.85880579    -1.47735663    -3.66737832
H      1.84472989    -0.06176936    -4.01844033
      17
Molecule      10095 -1623.42598222   COC(CC=O)=NC
C      0.44026088     1.22968760     0.17448996
O      0.26274849    -0.18625007     0.11619946
C     -1.01639104    -0.63295274     0.11647645
C     -1.00971700    -2.14529688    -0.02455262
C     -0.89169108    -2.55159486    -1.48567808
O     -1.65718468    -3.29049241    -2.04583747
N     -1.98827118     0.16925758     0.19371931
C     -3.36344030    -0.27784790     0.14588501
H      1.51861469     1.39187012     0.14624075
H     -0.04559717     1.71875731    -0.67445121
H      0.01429531     1.63709779     1.09530734
H     -0.12071607    -2.51689348     0.49755160
H     -1.89894864    -2.60756485     0.40250725
H     -0.02313077    -2.10073790    -2.01318058
H     -3.50682167    -1.34315294    -0.07701149
H     -3.85310562    -0.05568695     1.10160133
H     -3.89625786     0.29610992    -0.62032932
      16
Molecule      10096 -1519.52610189   COC(NC=O)=NC
C     -0.07361001     1.50375531     0.00803933
O     -0.03489582     0.07578833    -0.03100503
C     -1.21775348    -0.53937283     0.01333958
N     -1.08480312    -1.93562117    -0.02966586
C      0.04280424    -2.74050204    -0.10206695
O      1.19188769    -2.39478466    -0.14491333
N     -2.31875019     0.08707533     0.08420367
C     -3.56631207    -0.64806965     0.12856787
H      0.96920269     1.81828269    -0.03641913
H     -0.63461303     1.89972217    -0.84237085
H     -0.54513860     1.85362876     0.92997586
H     -1.96083108    -2.43361750    -0.00211513
H     -0.27080181    -3.80507279    -0.11601838
H     -3.73507466    -1.26005004    -0.77232032
H     -3.64169391    -1.31212909     1.00490422
H     -4.39653013     0.05937596     0.19282592
      18
Molecule      10097 -1771.15112386   CCC(CC=O)C#C
C      0.87349555    -0.31238401    -1.36561452
C     -0.02634472    -0.15634194    -0.13945528
C      0.63212616    -0.63018974     1.17847349
C     -0.26721282    -0.32057422     2.40201587
C     -0.40974601     1.16547239     2.64786021
O     -1.44820649     1.73769429     2.85142093
C      0.96353349    -2.05272177     1.13871203
C      1.20942264    -3.22932470     1.11213663
H      1.15827487    -1.35813925    -1.51256671
H      0.36203911     0.03132835    -2.26935246
H      1.79326074     0.27377231    -1.25986118
H     -0.31123284     0.89612277    -0.01877584
H     -0.95841985    -0.71582567    -0.28105537
H      1.57106354    -0.06926642     1.30489729
H     -1.25954795    -0.76544093     2.28992131
H      0.19688967    -0.75270086     3.29881403
H      0.55904320     1.72164153     2.64410451
H      1.43928815    -4.26583586     1.08778461
      17
Molecule      10098 -1688.63300118   CCC(CC=O)C#N
C     -0.12561200     1.57513564     0.07090674
C      0.00857069     0.05285392     0.00811182
C      0.75132298    -0.45481912    -1.25085724
C      0.95079017    -1.99071824    -1.21271548
C      1.76551006    -2.52627476    -2.37496988
O      2.73294732    -3.23014303    -2.24524417
C      0.03857007    -0.05372645    -2.46999361
N     -0.53963747     0.25399568    -3.42268547
H      0.85624967     2.06058477     0.07170655
H     -0.69127376     1.96052302    -0.78247265
H     -0.64685292     1.87609914     0.98382593
H      0.56247990    -0.31259586     0.87989832
H     -0.98116963    -0.41676978     0.04307249
H      1.73905888     0.02422423    -1.28322283
H      1.44992372    -2.27504223    -0.28305293
H     -0.03485932    -2.47485457    -1.23781096
H      1.40135992    -2.22457217    -3.38149302
      17
Molecule      10099 -1666.55345300   CCC(NC=O)C#C
C     -0.22489247     1.48168035     0.35429595
C     -0.11853321    -0.02727039     0.13108243
C      0.69703969    -0.40291737    -1.12821254
N      2.07778992     0.08006200    -1.06396351
C      2.54020829     1.08449491    -1.85751568
O      1.86356869     1.73882420    -2.62182356
C      0.67910111    -1.84859379    -1.35591320
C      0.66896572    -3.04162964    -1.50047376
H      0.76008690     1.93168671     0.50689736
H     -0.68642441     1.97929675    -0.50415767
H     -0.83241976     1.69562968     1.23845590
H      0.33738562    -0.51439427     1.00160868
H     -1.11532386    -0.46740938     0.01807935
H      0.26165211     0.11092582    -1.99294518
H      2.73962487    -0.45097651    -0.51948386
H      3.62633420     1.25007023    -1.71632266
H      0.65249549    -4.09279224    -1.65188723
      16
Molecule      10100 -1583.38209296   CCC(NC=O)C#N
C      0.04341489     1.54643999    -0.19153692
C      0.01661772     0.02338989    -0.06104890
C      0.76776266    -0.68778527    -1.20891017
N      2.18422301    -0.35390247    -1.26310617
C      2.73190926     0.29793914    -2.33131716
O      2.10805710     0.70860140    -3.28382508
C      0.59726343    -2.14704866    -1.10888791
N      0.46734059    -3.28934207    -0.99348124
H      1.06699179     1.93053089    -0.16782412
H     -0.41390242     1.87312089    -1.13072471
H     -0.50817707     2.00770285     0.63213249
H      0.45364876    -0.29084872     0.89433483
H     -1.01559799    -0.34291959    -0.06387108
H      0.36067469    -0.35629797    -2.17065338
H      2.79296010    -0.70686653    -0.54074908
H      3.82558659     0.42064076    -2.21906782
      17
Molecule      10101 -1646.74925416   CCC(OC=N)C#C
C      0.52261816     1.51857380     0.21663053
C      0.21520046     0.02641521     0.08052803
C     -1.28843952    -0.26544443    -0.00599493
O     -1.77245725     0.39059240    -1.19133544
C     -3.11205676     0.50595362    -1.31549969
N     -3.59843514     1.07336404    -2.33142704
C     -1.57269413    -1.70119656    -0.03985485
C     -1.80068811    -2.88063918    -0.06551050
H      1.60232031     1.68408793     0.26957013
H      0.13146885     2.07613660    -0.63741871
H      0.07660188     1.93430503     1.12725322
H      0.68847034    -0.38603667    -0.81647192
H      0.61014357    -0.53173903     0.93580476
H     -1.78819302     0.17736308     0.86888950
H     -3.67199213     0.07340043    -0.47622462
H     -4.61436089     1.08538047    -2.26826412
H     -2.00448916    -3.92295127    -0.09148097
      16
Molecule      10102 -1562.52116817   CCC(OC=N)C#N
C     -0.04579399     1.55319317    -0.08658030
C     -0.03475355     0.02687911     0.01222572
C      0.71652514    -0.46976857     1.25334204
O      0.02194743     0.00683123     2.40292561
C      0.67935366    -0.05627081     3.58974141
N      0.11362969     0.37168510     4.62845948
C      0.81001382    -1.94334934     1.27155925
N      0.89449944    -3.09542899     1.28149938
H      0.97128714     1.95395797    -0.15940169
H     -0.59383826     1.87111155    -0.97738905
H     -0.52584830     1.99741614     0.78820118
H     -1.05518655    -0.36665192     0.05685793
H      0.44356044    -0.41771762    -0.86671432
H      1.74126369    -0.07099074     1.24533140
H      1.68308085    -0.49400232     3.51483601
H      0.72608345     0.26234273     5.43401202
      16
Molecule      10103 -1596.75431975   CCC(OC=O)C#C
C     -0.38472579     1.52029185     0.31463651
C     -0.14649194     0.02026550     0.13514066
C      0.66990501    -0.30789796    -1.12122533
O      1.96727650     0.31458576    -0.96092365
C      2.65183395     0.61313118    -2.08400492
O      3.73936859     1.10367869    -2.06007362
C      0.81702898    -1.74569259    -1.33523488
C      0.92976293    -2.92907617    -1.50785282
H      0.56185532     2.05981042     0.39696803
H     -0.94260229     1.93855479    -0.53069448
H     -0.96497524     1.70941296     1.22187142
H      0.38374130    -0.39447173     0.99848018
H     -1.09727424    -0.51730792     0.05690112
H      0.17748066     0.13948710    -1.99680394
H      2.09677840     0.36556015    -3.00917764
H      1.03504740    -3.97467640    -1.66435377
      15
Molecule      10104 -1511.81024546   CCC(OC=O)C#N
C     -0.01128579     1.53612626     0.02279646
C      0.00460245     0.00795810    -0.03471154
C     -1.40720150    -0.59111185    -0.02749714
O     -2.08907977    -0.16131500    -1.21285397
C     -3.42802323     0.04759027    -1.13174631
O     -4.07203325     0.39466155    -2.07004418
C     -1.37277760    -2.06320183     0.01901115
N     -1.33812725    -3.21634536     0.07266044
H      1.00996603     1.92535200     0.01379050
H     -0.54208169     1.95626555    -0.83491470
H     -0.49722725     1.89584967     0.93648592
H      0.51557722    -0.34221239    -0.93706319
H      0.54520870    -0.40865784     0.82168832
H     -1.95349338    -0.23869547     0.85853752
H     -3.83082605    -0.12770985    -0.11602246
      16
Molecule      10105 -1562.07877400   CNC(CC=O)C#N
C      0.20291878     1.30978736     0.23966752
N      0.07712302    -0.10612139    -0.10277250
C     -1.30069406    -0.59157462    -0.10739986
C     -1.34857712    -2.07189362    -0.52991892
C     -0.94942185    -2.30937997    -1.96735793
O     -0.53341977    -1.45953722    -2.71586392
C     -1.89389129    -0.45890978     1.23511148
N     -2.38222913    -0.36702661     2.27799924
H      1.25055370     1.60367333     0.13809740
H     -0.40755548     1.97840432    -0.39116251
H     -0.09072289     1.46687250     1.28177285
H      0.42915390    -0.25122833    -1.04367829
H     -1.95101754    -0.01793034    -0.79465010
H     -0.68256854    -2.66493817     0.11074820
H     -2.35454998    -2.48623245    -0.38737297
H     -1.06672682    -3.36120547    -2.30777286
      16
Molecule      10106 -1577.05491499   COC(CC=O)C#C
C      0.27563964     1.51800134     0.01474635
O     -0.07711655     0.14889411     0.07761732
C      0.59455606    -0.57572395     1.09500029
C     -0.08698959    -1.95269641     1.17277524
C     -1.53709247    -1.86128137     1.60713267
O     -2.06763230    -2.65432239     2.34185323
C      2.03344629    -0.70763347     0.83472260
C      3.20911204    -0.82494599     0.61431548
H      1.34111007     1.65046134    -0.21337727
H     -0.32194975     1.96122149    -0.78431894
H      0.05054442     2.03463039     0.96011558
H      0.46732786    -0.05318907     2.05977756
H     -0.05947579    -2.38813000     0.16544961
H      0.44959742    -2.62194701     1.84842670
H     -2.09422020    -0.99946601     1.18265800
H      4.24910522    -0.92702371     0.42274141
      15
Molecule      10107 -1493.08473539   COC(CC=O)C#N
C      0.28047345     1.52552637     0.01985234
O     -0.06816990     0.14992122     0.07974431
C      0.57052496    -0.56612551     1.10897384
C     -0.08386704    -1.95401775     1.18218315
C     -1.54386887    -1.87944934     1.59678013
O     -2.07141690    -2.68742081     2.31475091
C      2.02693543    -0.68650926     0.86650396
N      3.16199163    -0.77085710     0.66779631
H      1.34873322     1.65986563    -0.19290270
H     -0.30601319     1.95983196    -0.79109661
H      0.03549198     2.03966540     0.96025055
H      0.44860743    -0.04421122     2.07351075
H     -0.03596187    -2.39609002     0.17882125
H      0.45210686    -2.61068515     1.87082134
H     -2.10535352    -1.02103800     1.17201656
      15
Molecule      10108 -1459.04673926   NCC(NC=O)C#N
N      0.20647514     1.47819916     0.29332915
C      0.07789676     0.04590797     0.07498394
C      0.76057889    -0.72606545     1.23136866
N      0.32304853    -0.31321188     2.55147014
C      1.06356056     0.57200175     3.27964715
O      2.16562370     0.96846943     2.96882098
C      0.57396224    -2.17240647     1.05065601
N      0.39515116    -3.30228202     0.88991721
H      1.18202704     1.75998950     0.28796169
H     -0.26165338     1.98965078    -0.44645636
H     -0.98829787    -0.20959740     0.05547031
H      0.51281393    -0.33497517    -0.86411550
H      1.83445297    -0.50732497     1.20898218
H     -0.63344504    -0.48456201     2.82045989
H      0.54865829     0.87225481     4.21065571
      15
Molecule      10109 -1439.08127049   NCC(OC=N)C#N
N     -0.04407699     1.48643641     0.03111689
C      0.01149063     0.03365901    -0.05810489
C     -1.42021920    -0.51000594    -0.02166278
O     -2.07240905    -0.03602876    -1.19789488
C     -3.43078276    -0.01370762    -1.18511815
N     -4.04616290     0.40353900    -2.19933360
C     -1.44193311    -1.98323612     0.03384818
N     -1.45863010    -3.13677968     0.09147730
H      0.89245159     1.86539485     0.11911160
H     -0.43770806     1.86234266    -0.82590988
H      0.50165811    -0.36723357    -0.95916439
H      0.54504597    -0.36191045     0.81189500
H     -1.91904125    -0.11344252     0.87173077
H     -3.86707158    -0.37530116    -0.24541018
H     -5.05100378     0.36960360    -2.04150496
      14
Molecule      10110 -1388.44251136   NCC(OC=O)C#N
N     -0.22059709     1.45374114    -0.07216182
C     -0.04692447     0.00775510    -0.04184604
C     -1.43442587    -0.64653429    -0.01022632
O     -2.11360190    -0.30826797    -1.22464037
C     -3.37917772     0.17752663    -1.13214805
O     -3.99832030     0.51011634    -2.09193709
C     -1.34970168    -2.10920598     0.11480333
N     -1.26266308    -3.25423195     0.23635443
H      0.65554277     1.91669285     0.14186760
H     -0.49120296     1.75086321    -1.00411527
H      0.51490745    -0.41816841    -0.88681290
H      0.47656019    -0.27440039     0.87697721
H     -1.98731286    -0.24548319     0.84827711
H     -3.74382148     0.22848806    -0.08944845
      16
Molecule      10111 -1585.36063032   OCC(CC=O)C#C
O      0.33829569     1.33769760     0.20522463
C      0.14834845     0.00214896    -0.17573611
C     -1.33822077    -0.46440525    -0.08719479
C     -2.17994757    -0.18365146    -1.35563128
C     -2.36447733     1.24336111    -1.80008344
O     -1.77707480     2.21622093    -1.38749229
C     -1.40814117    -1.89527361     0.19861953
C     -1.44239652    -3.07969510     0.40220465
H     -0.27005497     1.87981208    -0.31964386
H      0.52342192    -0.20785734    -1.19257919
H      0.73767293    -0.60629321     0.51541239
H     -1.77423939     0.08823199     0.75517821
H     -1.75113781    -0.72004016    -2.21643715
H     -3.18490700    -0.61230848    -1.24357767
H     -3.12602146     1.36133494    -2.60133502
H     -1.47477335    -4.12141514     0.60571332
      15
Molecule      10112 -1499.91768600   OCC(CC=O)C#N
O      0.16488037     1.41809740     0.05752073
C      0.07328925     0.01911839    -0.02828331
C     -1.39494911    -0.48188781    -0.06258785
C     -1.46317961    -2.01825307    -0.22236339
C     -2.88098879    -2.54336214    -0.35544764
O     -3.25010033    -3.25292907    -1.25345445
C     -2.07576602    -0.02680198     1.15354868
N     -2.56043571     0.35319510     2.13233041
H     -0.14643697     1.69246760     0.92786402
H      0.55213758    -0.26898217    -0.96871303
H      0.60456104    -0.48740595     0.79142655
H     -1.88531503     0.00025702    -0.91669635
H     -0.89836820    -2.32435088    -1.10669594
H     -1.00841189    -2.48897731     0.65977854
H     -3.57459433    -2.22536802     0.45391908
      15
Molecule      10113 -1479.62528479   OCC(NC=O)C#C
O      0.08338669     1.62360870    -0.01445702
C      0.19791473     0.21635607    -0.11438842
C     -1.16769939    -0.46839077     0.10417254
N     -1.68178427    -0.11571473     1.41986460
C     -2.07123511    -1.04722452     2.33045134
O     -2.07310529    -2.24553968     2.14490149
C     -2.09091049    -0.07035058    -0.96567417
C     -2.79823844     0.31732319    -1.85753013
H     -0.46860916     1.91613051    -0.75017869
H      0.61287396    -0.09671214    -1.08205554
H      0.88135123    -0.09758722     0.67921218
H     -1.04543548    -1.55661472     0.10669605
H     -1.66208268     0.86187335     1.66705532
H     -2.39190342    -0.57994650     3.28166659
H     -3.45009248     0.62118001    -2.63960944
      14
Molecule      10114 -1396.03663095   OCC(NC=O)C#N
O      0.10482635     1.29639509     0.29581002
C     -0.04626670    -0.08480394     0.03668110
C     -1.53818627    -0.46701869    -0.07596996
N     -2.24600176    -0.07629069     1.12589015
C     -3.01550655    -0.95622700     1.82928646
O     -3.22073923    -2.10418159     1.50352352
C     -2.10902593     0.18634377    -1.27029539
N     -2.49465286     0.74610161    -2.20495805
H     -0.07848191     1.77814066    -0.51934780
H      0.48698708    -0.40125226    -0.86891461
H      0.37575254    -0.61406337     0.89520232
H     -1.65428701    -1.55147345    -0.17325014
H     -2.06161632     0.84894718     1.48351582
H     -3.43411808    -0.49561059     2.74330131
      15
Molecule      10115 -1458.03142894   OCC(OC=N)C#C
O      0.20491576     1.55628264    -0.03508101
C      0.33209879     0.17190307    -0.23150148
C     -0.96482102    -0.58085519     0.10678044
O     -1.19830629    -0.27690113     1.49548813
C     -2.23091060    -0.90458436     2.10446026
N     -2.44476843    -0.69534286     3.32851171
C     -2.09103202    -0.18790643    -0.73763271
C     -3.01785662     0.11202923    -1.44047097
H     -0.08987880     1.68313972     0.87465722
H      0.57537658     0.01047783    -1.28527917
H      1.13462826    -0.26358137     0.38318611
H     -0.78293784    -1.66004037    -0.00097361
H     -2.80296463    -1.55861276     1.43587313
H     -3.24825917    -1.23738618     3.63959175
H     -3.83313207     0.39125158    -2.06194243
      14
Molecule      10116 -1373.30133538   OCC(OC=N)C#N
O      0.02578158     1.42421086     0.10652465
C      0.06095779     0.03155201    -0.04511816
C     -1.34680114    -0.58350586    -0.00238171
O     -1.86807545    -0.23970014     1.28025195
C     -3.06791927    -0.77409101     1.63702960
N     -3.52152133    -0.53525326     2.78454006
C     -2.20464798    -0.07203109    -1.08667786
N     -2.88894563     0.29358657    -1.94224062
H     -0.40514219     1.61197897     0.94895495
H      0.51842861    -0.18239289    -1.01498892
H      0.65245726    -0.46537754     0.73803468
H     -1.27260230    -1.67482867    -0.10691655
H     -3.53136690    -1.37873151     0.84850763
H     -4.42165984    -0.99279291     2.91250022
      14
Molecule      10117 -1407.59284533   OCC(OC=O)C#C
O      0.21445419     1.51499903    -0.05666780
C      0.24285869     0.11917916    -0.20073745
C     -1.13171560    -0.52111052     0.04865062
O     -1.45431192    -0.16834929     1.41845259
C     -2.46251115    -0.84341283     2.01451036
O     -2.80137562    -0.61949644     3.13564863
C     -2.16391440    -0.05780007    -0.87165361
C     -3.01816205     0.30152373    -1.63540631
H     -0.11092785     1.70306898     0.83143863
H      0.55341853    -0.09640781    -1.22689114
H      0.95809288    -0.35728846     0.48695186
H     -1.02955266    -1.61273378    -0.02239848
H     -2.91527089    -1.60976297     1.35909345
H     -3.77078679     0.62938057    -2.31005754
      13
Molecule      10118 -1322.09719022   OCC(OC=O)C#N
O      0.08242674     1.40391575     0.08425498
C      0.04049594     0.00789671    -0.02401912
C     -1.40033840    -0.52625879    -0.03913081
O     -1.97866642    -0.12476281     1.21219073
C     -3.06204460    -0.81415604     1.66178062
O     -3.58931847    -0.54988346     2.69420817
C     -2.18312138     0.01108149    -1.16288519
N     -2.80637690     0.39966041    -2.05387998
H     -0.35202618     1.64841443     0.90981512
H      0.53102726    -0.26193651    -0.96351232
H      0.56351238    -0.49876663     0.80058143
H     -1.38459705    -1.62140904    -0.11541934
H     -3.37070166    -1.62453259     0.97618178
      18
Molecule      10119 -1745.09818573   CCC(CC=O)C=O
C     -0.08206183     1.58730570     0.15573123
C     -0.00338693     0.06384227     0.02015687
C      0.74411028    -0.40712446    -1.24685852
C      0.92782543    -1.94270025    -1.23408291
C      1.86179785    -2.44334479    -2.31684285
O      2.76176252    -3.21928886    -2.12671509
C     -0.04801234     0.00611643    -2.47490410
O      0.33130580     0.75114684    -3.33956886
H      0.91809572     2.03029510     0.20313531
H     -0.60342327     2.04547088    -0.69080752
H     -0.61645071     1.86735232     1.06805086
H      0.50442987    -0.36104682     0.89339582
H     -1.01414387    -0.36686032     0.01761329
H      1.72027565     0.08759239    -1.30275863
H      1.30846635    -2.28355061    -0.26725790
H     -0.05036127    -2.42408757    -1.39008584
H      1.65927722    -2.04090325    -3.33572981
H     -1.06912908    -0.44852397    -2.51425153
      17
Molecule      10120 -1644.60128925   CCC(NC=O)C=O
C      0.08766329     1.55083311    -0.38322071
C      0.10020182     0.03876645    -0.15077259
C      0.80963934    -0.75439603    -1.27568440
N      2.22329294    -0.46640739    -1.40405468
C      2.70413541     0.38344943    -2.35273664
O      2.02315289     1.11542839    -3.04024656
C      0.63100733    -2.23801417    -1.01502906
O      1.54309972    -3.00295973    -0.82467750
H      1.10225972     1.95410793    -0.42244347
H     -0.40098733     1.80281585    -1.32837454
H     -0.44716950     2.05362352     0.42819935
H      0.59249997    -0.19392107     0.80163087
H     -0.92973511    -0.33277269    -0.07092350
H      0.31894674    -0.50675071    -2.22743778
H      2.83936426    -1.18025390    -1.03748543
H      3.80885655     0.34643148    -2.41786230
H     -0.42597316    -2.57605222    -0.97462392
      17
Molecule      10121 -1622.40565182   CCC(OC=N)C=O
C     -0.17210510     1.57618805    -0.00011443
C      0.07205302     0.06724168     0.06542723
C      0.81016299    -0.46926287    -1.16651882
O      2.08745044     0.13538785    -1.20765289
C      2.81532154    -0.01347157    -2.33924109
N      3.96842982     0.48971412    -2.40385242
C      0.89432925    -1.99192768    -1.13500470
O      1.90610793    -2.62288846    -1.27810164
H      0.77324538     2.11524377    -0.09496954
H     -0.80079080     1.83766689    -0.85847251
H     -0.67782369     1.92466614     0.90465444
H      0.66627318    -0.18263892     0.95181986
H     -0.87958125    -0.46973734     0.15516352
H      0.22709606    -0.20837107    -2.06896352
H      2.29434161    -0.56664182    -3.13007347
H      4.37731577     0.30476077    -3.31729289
H     -0.09113218    -2.48841963    -0.97902632
      16
Molecule      10122 -1572.53747432   CCC(OC=O)C=O
C     -0.14894003     1.58536668     0.01084010
C      0.05567276     0.06972121     0.05815512
C      0.76467484    -0.47490764    -1.18520440
O      2.06757592     0.09021213    -1.23690946
C      2.77195295    -0.04980635    -2.38499542
O      3.89315652     0.33977326    -2.49203374
C      0.82645103    -1.99918040    -1.17640850
O      1.82224041    -2.63374621    -1.39474245
H      0.80913008     2.10262376    -0.07956243
H     -0.77323029     1.87347465    -0.84209375
H     -0.64267544     1.93563117     0.92130558
H      0.64862576    -0.20625832     0.93759303
H     -0.90967459    -0.44203142     0.14947587
H      0.18580719    -0.18831200    -2.08076261
H      2.19020198    -0.52409555    -3.19625347
H     -0.15051081    -2.48900220    -0.96501515
      17
Molecule      10123 -1639.10305128   CCN(CC=O)C=O
C      0.33324696     1.41044642     0.18342133
C      0.02841379    -0.06172099    -0.10936552
N      0.56290557    -0.53414022    -1.38246788
C      1.98675867    -0.77892831    -1.51218189
C      2.42309502    -2.04046197    -0.77972194
O      3.48075678    -2.16576739    -0.22308164
C     -0.24341734    -0.70415986    -2.47342433
O      0.12988980    -1.05352550    -3.57283226
H      1.40954592     1.59909461     0.23161002
H     -0.09213122     2.05618296    -0.59039687
H     -0.09735652     1.69693676     1.14768425
H      0.42106348    -0.69407877     0.69660230
H     -1.05476838    -0.22012637    -0.13038718
H      2.18031812    -0.92878997    -2.58186041
H      2.58743728     0.06585967    -1.16223651
H      1.67108825    -2.86233681    -0.81402711
H     -1.30277748    -0.48642802    -2.23729822
      16
Molecule      10124 -1552.13400393   COC(CC=O)C=O
C     -0.25144097     1.48290417     0.18743218
O      0.00647206     0.09208407     0.26481520
C      0.51837640    -0.45633366    -0.93082366
C      1.09379347    -1.84237004    -0.59451832
C      2.27523434    -1.75874223     0.35564456
O      3.28866006    -2.39335047     0.22081788
C     -0.59181950    -0.62328794    -1.97063480
O     -0.41506946    -0.64205096    -3.15862776
H      0.66732324     2.04931002    -0.02256208
H     -0.99146961     1.72357724    -0.58962280
H     -0.64744433     1.78877365     1.15769558
H      1.30333519     0.18243164    -1.36502861
H      0.30442088    -2.42556810    -0.09966519
H      1.40026330    -2.36842658    -1.50145975
H      2.13355695    -1.06049420     1.20678380
H     -1.59813191    -0.76235892    -1.51037734
      16
Molecule      10125 -1559.31773234   OCC(CC=O)C=O
O      0.36664496     1.32034421     0.00599396
C      0.15490595    -0.07570150     0.11007901
C     -1.33815303    -0.46269481     0.03936934
C     -1.56993821    -1.97149536     0.05304801
C     -2.91544128    -2.37254191    -0.51661671
O     -3.63751377    -1.63777659    -1.14012886
C     -2.11098597     0.21790084     1.15829637
O     -2.83218400    -0.36256159     1.93081884
H      0.12012458     1.59501987    -0.88337151
H      0.70571286    -0.62925941    -0.66543230
H      0.57742714    -0.36979385     1.07719108
H     -1.74372106    -0.05395088    -0.89856436
H     -0.80753178    -2.49788151    -0.54065587
H     -1.49889219    -2.37522111     1.06928305
H     -3.19370115    -3.43472028    -0.33962231
H     -1.94875545     1.31230264     1.22859557
      15
Molecule      10126 -1457.25268969   OCC(NC=O)C=O
O      0.15685823     0.96041372     0.35007742
C     -0.26150897    -0.34938282     0.02688270
C     -1.78051465    -0.41522428    -0.23392980
N     -2.55626108    -0.04171597     0.93120651
C     -2.77544491    -0.91070605     1.95646277
O     -2.22710819    -1.98637283     2.07444289
C     -2.14994180     0.51280386    -1.37541177
O     -2.98738891     1.37478328    -1.29222531
H     -0.29164435     1.20973363     1.16584647
H      0.27576741    -0.63448544    -0.88419178
H     -0.01744921    -1.07690440     0.81014953
H     -2.01929787    -1.44646774    -0.53800588
H     -3.17894785     0.74499004     0.79519592
H     -3.50457059    -0.51605559     2.69024243
H     -1.57862099     0.34211506    -2.31068452
      15
Molecule      10127 -1434.53182684   OCC(OC=N)C=O
O      0.10230335     1.40366786     0.18666556
C      0.06025060     0.01454832    -0.04628388
C     -1.37923081    -0.50414872    -0.00151920
O     -1.83836747    -0.26300304     1.31548672
C     -3.04807725    -0.76262473     1.67357099
N     -3.49799741    -0.51132139     2.82183544
C     -2.23355427     0.20310781    -1.05184777
O     -3.29434658     0.71723694    -0.82648577
H     -0.33596117     1.56021103     1.03211336
H      0.48312158    -0.15871116    -1.04123335
H      0.65892525    -0.55137590     0.68145236
H     -1.38515517    -1.58233068    -0.23856424
H     -3.51528431    -1.38014276     0.89872698
H     -4.39835269    -0.96731103     2.95226278
H     -1.79111634     0.18231300    -2.07277428
      14
Molecule      10128 -1384.38001506   OCC(OC=O)C=O
O      0.09844971     1.41708251     0.12551677
C      0.06627027     0.01561730    -0.01814680
C     -1.37101216    -0.50553159     0.00772170
O     -1.88455611    -0.19705488     1.29819277
C     -3.09525655    -0.70499963     1.64608041
O     -3.61904168    -0.42742498     2.67886158
C     -2.20755772     0.14934825    -1.09042034
O     -3.29433609     0.62375076    -0.90545876
H     -0.34281583     1.62896142     0.95691582
H      0.52142772    -0.21820319    -0.98612779
H      0.64323869    -0.50090198     0.76185372
H     -1.37204255    -1.59358981    -0.17067060
H     -3.49884361    -1.40919092     0.89836878
H     -1.73202034     0.12850733    -2.09471489
      17
Molecule      10129 -1632.32343898   CCN=C(NC)C#N
C      0.04322803     1.56633393     0.05216791
C      0.00878913     0.03571698     0.00076765
N      0.68989295    -0.45065794    -1.18410498
C      1.71910196    -1.19656038    -1.09740100
N      2.42996590    -1.59883750    -2.19939343
C      1.93020432    -1.31782095    -3.53183955
C      2.28605813    -1.68749693     0.15708814
N      2.71890662    -2.08065136     1.15467017
H      1.07057530     1.92843740     0.15772844
H     -0.37373336     1.99055575    -0.86549361
H     -0.53887407     1.93292475     0.90327950
H      0.42118313    -0.37782571     0.93347031
H     -1.03623936    -0.29404463    -0.06267264
H      3.04688160    -2.38477451    -2.07923065
H      0.95784377    -1.79109543    -3.71918435
H      1.80238471    -0.23999757    -3.65796216
H      2.65738072    -1.68080971    -4.26049213
      18
Molecule      10130 -1690.47034891   CCN=C(NC)C=O
C      0.07851945     1.53484902     0.11058485
C     -0.10284004     0.02716158    -0.10215662
N      0.67371323    -0.43046199    -1.23799733
C      1.75520256    -1.11266283    -1.12309928
N      2.42816270    -1.55989247    -2.21838183
C      2.02524229    -1.21877273    -3.56142637
C      2.45466238    -1.50146974     0.15835062
O      3.51023509    -2.09143416     0.16613186
H      1.10622473     1.76496292     0.41104387
H     -0.12858072     2.07588447    -0.81698099
H     -0.59827460     1.90120724     0.88911461
H      0.09675761    -0.50290262     0.84031162
H     -1.15725191    -0.16719639    -0.33737101
H      3.32700673    -1.97652682    -2.03859556
H      2.66899433    -1.74341922    -4.27024107
H      0.98542800    -1.51493939    -3.73281862
H      2.08996410    -0.13873832    -3.74846960
H      1.96758414    -1.19449463     1.09893970
      17
Molecule      10131 -1632.41442785   CCNC(=NC)C#N
C      0.07830429     1.52281777     0.01811538
C     -0.03985418     0.00339773    -0.02246158
N      0.66715371    -0.53201195    -1.17715457
C      0.76777120    -1.88617245    -1.37062759
N      0.39452502    -2.73328266    -0.49489264
C      0.59366823    -4.15124137    -0.69628417
C      1.37100118    -2.23712952    -2.65481994
N      1.83284646    -2.53166905    -3.67318690
H      1.12525484     1.83541913     0.07549100
H     -0.36828388     1.98201520    -0.87140063
H     -0.44625071     1.91809018     0.89175063
H      0.39535415    -0.44763983     0.87422426
H     -1.09492729    -0.30603666    -0.03850444
H      0.71383277     0.04664794    -2.00109898
H      1.03864864    -4.42039119    -1.66442989
H      1.23815059    -4.54344196     0.09957844
H     -0.36962387    -4.66569140    -0.60249457
      17
Molecule      10132 -1651.07969701   CCOC(=NC)C#C
C      0.04685335     1.49473654    -0.09031819
C      0.05064255    -0.01845439     0.01957086
O      0.62524354    -0.53285892    -1.19180196
C      0.71968161    -1.87609614    -1.28932729
N      0.32352882    -2.64858935    -0.36433230
C      0.43780129    -4.08481400    -0.49743255
C      1.31088725    -2.25896095    -2.54617614
C      1.80106911    -2.61413030    -3.58509671
H      1.06344706     1.88015355    -0.20869367
H     -0.54664453     1.82236329    -0.94848348
H     -0.38495060     1.93103041     0.81535705
H      0.64056656    -0.36818125     0.87362359
H     -0.95924051    -0.42542369     0.13907026
H      0.88456105    -4.42063469    -1.44191690
H      1.03909589    -4.47502057     0.33206095
H     -0.55769986    -4.53399860    -0.40222361
H      2.23523039    -2.91763474    -4.50616648
      16
Molecule      10133 -1565.55768649   CCOC(=NC)C#N
C      0.05984666     1.50052032    -0.09132672
C      0.03847165    -0.01087102     0.02352572
O      0.64478805    -0.54071416    -1.17246323
C      0.71924094    -1.87679528    -1.25901129
N      0.29705409    -2.66954214    -0.37078081
C      0.40842139    -4.10521138    -0.52657579
C      1.35074791    -2.26922132    -2.51192215
N      1.84448447    -2.64138261    -3.48842227
H      1.08465054     1.87144232    -0.17815469
H     -0.50369474     1.83395931    -0.96687539
H     -0.39354392     1.94251234     0.80071551
H      0.60060687    -0.36953619     0.89198664
H     -0.97888383    -0.40679316     0.10775396
H      0.98266410    -4.50863254     0.31442952
H     -0.59268719    -4.54588439    -0.46834960
H      0.88141675    -4.42712797    -1.46319047
      18
Molecule      10134 -1793.70695173   CCCC(C#C)C#C
C      0.00469085     1.58518862     0.04384791
C      0.00092459     0.05478727    -0.00154364
C      0.69920913    -0.49590317    -1.24685060
C      0.70555513    -2.05087575    -1.31493099
C     -0.65308163    -2.60146215    -1.38450528
C     -1.77217997    -3.03495306    -1.43589169
C      1.52433601    -2.52223508    -2.43675228
C      2.21206157    -2.87775516    -3.35489867
H      1.02598059     1.98197813     0.04443508
H     -0.51331201     2.00781645    -0.82402171
H     -0.49678691     1.95532331     0.94322783
H      0.49563008    -0.34084084     0.89575806
H     -1.02996721    -0.31546787     0.02741138
H      0.21900354    -0.11374444    -2.15424161
H      1.74264802    -0.16262227    -1.27442394
H      1.16735575    -2.41630007    -0.38514753
H     -2.75696174    -3.42927101    -1.48530553
H      2.81396037    -3.20471615    -4.16628890
      17
Molecule      10135 -1711.10286025   CCCC(C#C)C#N
C     -0.05034015     1.57926745     0.02149596
C      0.00911068     0.04938854     0.00860691
C      0.71516664    -0.49420810    -1.23603109
C      0.78006767    -2.04818945    -1.28068819
C      1.34689050    -2.53404178    -2.53945969
C      1.80134334    -2.90101579    -3.58785650
C      1.53379917    -2.57865626    -0.13113348
N      2.11561455    -2.97420617     0.78501534
H      0.95483830     2.01402015     0.00909449
H     -0.58984599     1.96490246    -0.85047796
H     -0.55998683     1.94480815     0.91762763
H      0.52652110    -0.30769649     0.90660232
H     -1.00895611    -0.35955728     0.05551922
H      0.19330947    -0.17179300    -2.14325107
H      1.73632742    -0.10408327    -1.30060138
H     -0.24594589    -2.43195460    -1.18725642
H      2.20652443    -3.23763364    -4.51029784
      16
Molecule      10136 -1626.20584917   CCCC(C#N)C#N
C     -0.00094627     1.57787688     0.03718394
C     -0.00108042     0.04737965    -0.00536599
C     -1.41950344    -0.52842413    -0.00242684
C     -1.44072923    -2.08439876    -0.03193275
C     -2.81047701    -2.59742710     0.10864804
N     -3.89510477    -2.96759391     0.24709190
C     -0.81391931    -2.61532946    -1.25172093
N     -0.29666595    -3.00485062    -2.20756540
H      1.02075628     1.96753481     0.03569087
H     -0.51954908     1.99782519    -0.83100850
H     -0.50044284     1.95190753     0.93727509
H      0.53112190    -0.29828161    -0.89900044
H      0.55189246    -0.34652943     0.85746396
H     -1.95804894    -0.21674413     0.89856774
H     -1.98890372    -0.15821197    -0.86092254
H     -0.86012044    -2.45793319     0.82233885
      16
Molecule      10137 -1582.55378046   CCNC(C#C)C#N
C     -0.16954222     1.54820349    -0.23959083
C     -0.29570688     0.07282582    -0.60365234
N      1.01521343    -0.57949270    -0.53564210
C      0.98711617    -2.00060019    -0.88471632
C      0.59663588    -2.30293527    -2.27459314
C      0.26421378    -2.49278378    -3.41317631
C      2.30420683    -2.59935786    -0.58729219
N      3.33480851    -3.06544891    -0.35663088
H      0.27088030     1.66653135     0.75409762
H      0.46541045     2.07860458    -0.95828355
H     -1.15156184     2.02942761    -0.24832161
H     -0.95158285    -0.43397948     0.11601594
H     -0.76803363    -0.03323946    -1.59385962
H      1.67075017    -0.10352716    -1.14926921
H      0.26254858    -2.48016761    -0.21108936
H     -0.02420483    -2.67504506    -4.41950006
      15
Molecule      10138 -1497.43463103   CCNC(C#N)C#N
C     -0.17206535     1.56747812     0.23429900
C     -0.33901313     0.08423899     0.54398110
N     -0.95587085    -0.60359380    -0.59694627
C     -1.16229494    -2.02815091    -0.39529238
C     -2.09309829    -2.36517971     0.71693355
N     -2.80263575    -2.54704824     1.61025758
C     -1.62882864    -2.65726126    -1.64367060
N     -1.99008084    -3.14153845    -2.62667595
H      0.32280494     2.07493658     1.06665555
H      0.42532930     1.71104655    -0.66991988
H     -1.14391298     2.05021033     0.08300633
H      0.64266928    -0.37678399     0.71142735
H     -0.91718563    -0.04565059     1.47305566
H     -1.83644821    -0.16221536    -0.84540906
H     -0.19068539    -2.47590694    -0.14477860
      16
Molecule      10139 -1599.29510559   CCOC(C#C)C#C
C      0.00492456     1.49130829    -0.01643768
C     -0.13013504    -0.01604180    -0.13678385
O      0.81431127    -0.46349079    -1.10169958
C      0.81781207    -1.87029122    -1.28447310
C     -0.41576367    -2.36122829    -1.92627368
C     -1.43444465    -2.75099141    -2.42929380
C      2.00029523    -2.23129787    -2.07087813
C      2.97245346    -2.55130121    -2.69702965
H      1.01736534     1.76449786     0.29351984
H     -0.20177982     1.97186069    -0.97661646
H     -0.70260164     1.87566640     0.72431001
H      0.06781215    -0.50569408     0.83149150
H     -1.14796234    -0.29506997    -0.44458793
H      0.89945342    -2.36327463    -0.29836849
H     -2.32870687    -3.09972946    -2.88443124
H      3.83088274    -2.82747781    -3.25822778
      15
Molecule      10140 -1515.45105539   CCOC(C#C)C#N
C     -0.00648976     1.49370833     0.04564569
C     -0.11717993    -0.01738591     0.12149976
O      0.83684241    -0.47733623     1.08043576
C      0.87042925    -1.87711248     1.22265371
C      2.03966228    -2.25996603     2.01208658
C      3.00282131    -2.59705619     2.64186503
C     -0.37497961    -2.39273361     1.85557687
N     -1.36292098    -2.77340300     2.31705027
H      1.00135388     1.79236927    -0.25501950
H     -0.71949703     1.88464626    -0.68588458
H     -0.22487917     1.94301656     1.01798824
H     -1.12928574    -0.32263402     0.42289250
H      0.09426614    -0.47926766    -0.85621534
H      0.93753332    -2.36043867     0.23165406
H      3.85413831    -2.88883705     3.20691648
      14
Molecule      10141 -1428.88173158   CCOC(C#N)C#N
C     -0.07693565     1.48578750     0.02461391
C     -0.04048597    -0.01989343    -0.14822923
O     -1.34707948    -0.52475544     0.16064683
C     -1.44638926    -1.91781409     0.08264387
C     -2.72369054    -2.32847000     0.69237468
N     -3.70669411    -2.66918819     1.19039770
C     -1.36029140    -2.41798551    -1.31402078
N     -1.24679223    -2.77849676    -2.40482488
H      0.90699002     1.90805496    -0.19798645
H     -0.80817708     1.93216328    -0.65406518
H     -0.34688932     1.75085592     1.05011602
H      0.22807117    -0.29439953    -1.17749680
H      0.69437415    -0.48192908     0.52892120
H     -0.63576805    -2.40916875     0.64878686
      16
Molecule      10142 -1598.86212405   COCC(C#C)C#C
C     -0.03826461     1.38408478     0.01954734
O      0.03574741    -0.02280382     0.01079070
C      0.62510322    -0.53262311    -1.15634386
C      0.56264772    -2.07591477    -1.08012081
C     -0.81948283    -2.56444283    -1.09499426
C     -1.95168375    -2.96279427    -1.11519067
C      1.35781287    -2.66691538    -2.16034596
C      2.02455686    -3.12107207    -3.04965279
H      0.95958458     1.84609835    -0.04289664
H     -0.64672530     1.76435285    -0.81544649
H     -0.50599903     1.67834972     0.96172980
H      0.09784512    -0.18793311    -2.05900914
H      1.67951904    -0.22501134    -1.23986270
H      1.01622386    -2.35180153    -0.11756933
H     -2.95251105    -3.31729133    -1.12813297
H      2.60731383    -3.53755236    -3.83367782
      15
Molecule      10143 -1516.09739015   COCC(C#C)C#N
C     -0.10248250     1.36503862     0.01139307
O      0.03718638    -0.03979805    -0.00790284
C      0.65826168    -0.54790150     1.13986684
C      0.62376111    -2.09003179     1.03300481
C      1.40463497    -2.71224629     2.10125797
C      2.06299536    -3.19125059     2.98260534
C     -0.76474156    -2.58070298     1.03027294
N     -1.85246358    -2.96760211     1.03462298
H      0.87443206     1.86892337     0.06731271
H     -0.59783657     1.65114554    -0.91839625
H     -0.71580442     1.69786484     0.86180447
H      1.70973428    -0.22918271     1.21139734
H      0.14291859    -0.23010291     2.05876321
H      1.06136628    -2.34818592     0.05951599
H      2.63929087    -3.62905688     3.76036795
      16
Molecule      10145 -1603.73975516   OCCC(C#C)C#C
O     -0.08946823     1.46365480    -0.07746046
C      0.02271153     0.05300558     0.02491026
C     -1.39214138    -0.51179067     0.02182289
C     -1.42355992    -2.06409688     0.05850789
C     -0.79651916    -2.60025552     1.27319009
C     -0.27366721    -3.02503352     2.26766904
C     -2.79595884    -2.55947186    -0.08997344
C     -3.92654898    -2.94032944    -0.22579777
H      0.79089381     1.84144032     0.00388644
H      0.59139458    -0.36523193    -0.82323206
H      0.54127864    -0.24614646     0.94694643
H     -1.94554609    -0.11835432     0.87906617
H     -1.90939400    -0.17961292    -0.88315080
H     -0.84298897    -2.42641526    -0.80369799
H      0.18153570    -3.41008851     3.14652349
H     -4.92358682    -3.28714175    -0.34104831
      15
Molecule      10146 -1520.89846509   OCCC(C#C)C#N
O     -0.08170950     1.45720435     0.08271074
C      0.02872912     0.05045136    -0.03910409
C     -1.38922304    -0.50854279     0.00324928
C     -1.43110473    -2.05973172    -0.02878996
C     -2.79636173    -2.56665485     0.11573445
C     -3.92330032    -2.95631939     0.24949003
C     -0.80752082    -2.58501594    -1.25696607
N     -0.29696590    -2.97732066    -2.21595233
H      0.78962767     1.84174021    -0.04946260
H      0.51771766    -0.23822698    -0.98102294
H      0.62277505    -0.37935093     0.78549528
H     -1.87997584    -0.18025610     0.92369836
H     -1.96720982    -0.11201354    -0.83574714
H     -0.82951636    -2.43533633     0.81156704
H     -4.91832845    -3.31064068     0.36336472
      18
Molecule      10147 -1687.75448792   CCNC(C=O)=NC
C      0.05867207     1.50466997     0.00882254
C     -0.05831529    -0.01411883    -0.05455487
N      0.71326428    -0.54619274    -1.16500981
C      0.80404421    -1.90716495    -1.37090209
C      1.51333771    -2.23134278    -2.66361390
O      1.71031630    -3.34100926    -3.08589845
N      0.35046461    -2.72967115    -0.50519410
C      0.51287157    -4.16555602    -0.64901532
H      1.10109967     1.81527205     0.12901418
H     -0.33480368     1.97466746    -0.90043829
H     -0.51463609     1.89430412     0.85414236
H      0.32013682    -0.47678782     0.86216543
H     -1.11184784    -0.32254983    -0.13158608
H      0.77167814     0.03854207    -1.98499161
H      1.85818643    -1.33426611    -3.23263368
H     -0.04184776    -4.56190216    -1.50843590
H      1.55743753    -4.46976557    -0.78545821
H      0.12739230    -4.64423247     0.25589087
      17
Molecule      10148 -1623.71024401   CCOC(C=O)=NC
C      0.04835616     1.49115563     0.12830599
C      0.00750136    -0.02026141     0.00826347
O      0.68575446    -0.56624744     1.14853579
C      0.75583531    -1.91335080     1.22787295
C      1.50118166    -2.27606450     2.48936131
O      1.72411598    -3.40649673     2.84024232
N      0.25424541    -2.67201169     0.34829395
C      0.33575648    -4.12079707     0.44348199
H      1.07978128     1.85439715     0.14706744
H     -0.46106030     1.94452435    -0.72713352
H     -0.45056635     1.82462637     1.04263917
H     -1.01752240    -0.40658363    -0.01326098
H      0.50131831    -0.37687313    -0.90245733
H      1.83193013    -1.39421843     3.07621429
H     -0.16268326    -4.54984456    -0.42958066
H      1.37143705    -4.47737181     0.46711247
H     -0.14941267    -4.50414203     1.34797000
      18
Molecule      10149 -1770.78779588   CCCC(C=O)C#C
C      0.03164672     1.55315323     0.02315310
C      0.01483456     0.02381649    -0.04799837
C     -1.40409640    -0.54872778     0.03292093
C     -1.44785142    -2.10272873    -0.01857951
C     -0.82495414    -2.66946725     1.26110540
O      0.25811339    -3.18490586     1.31842040
C     -2.81325035    -2.59861842    -0.14148296
C     -3.94243433    -3.00788342    -0.19495382
H      1.05261199     1.94022018    -0.04536349
H     -0.54869711     1.99567725    -0.79396248
H     -0.39785766     1.91131994     0.96521779
H      0.48281442    -0.30775901    -0.98368121
H      0.63114178    -0.39042339     0.75859573
H     -1.89967489    -0.21299197     0.95318922
H     -2.01213199    -0.16977537    -0.79559906
H     -0.83556479    -2.45426687    -0.85707695
H     -1.46508813    -2.54018998     2.16246305
H     -4.93696400    -3.37400321    -0.26423968
      17
Molecule      10150 -1687.70616969   CCCC(C=O)C#N
C      0.07774067     1.55798833     0.02088088
C     -0.00790783     0.02942771     0.01690404
C      0.75222538    -0.59699840     1.19052135
C      0.69789726    -2.15150800     1.20331905
C      1.55284955    -2.66343999     2.37174748
O      2.71897319    -2.91810597     2.25519026
C     -0.67233109    -2.64775068     1.32008551
N     -1.75065339    -3.04428322     1.44691863
H      1.11640452     1.89935658    -0.04609677
H     -0.46822880     1.98230001    -0.82656612
H     -0.35197401     1.97669331     0.93722750
H     -1.05756375    -0.28381462     0.05558781
H      0.39811565    -0.36245543    -0.92434407
H      1.81046316    -0.31659473     1.15051131
H      0.35402077    -0.21838983     2.13974963
H      1.14579189    -2.53331946     0.27971674
H      1.02192010    -2.73549799     3.34446545
      17
Molecule      10151 -1643.78489943   CCNC(C=O)C#C
C      0.00930257     1.56579100     0.01207144
C      0.02274722     0.04188343     0.06893652
N     -1.33393442    -0.48468879    -0.11416758
C     -1.42130448    -1.93102377    -0.03540776
C     -1.29541029    -2.50640656     1.39678328
O     -1.25843517    -1.81508205     2.37827591
C     -2.68251308    -2.44918298    -0.57340439
C     -3.73337698    -2.90100917    -0.94198214
H      1.02429815     1.96424090     0.09922910
H     -0.42570606     1.91371676    -0.92907962
H     -0.58214007     1.98304078     0.83485893
H      0.64127338    -0.35209754    -0.74840080
H      0.48619528    -0.28878020     1.01199765
H     -1.94434309    -0.08995863     0.59637981
H     -0.59383665    -2.36114752    -0.62067116
H     -1.27089607    -3.61665012     1.45256560
H     -4.65681026    -3.28604098    -1.29884407
      16
Molecule      10152 -1558.16248740   CCNC(C=O)C#N
C     -0.00424068     1.54829866    -0.01942386
C      0.24333716     0.04830021     0.09345796
N      0.45478795    -0.53305448    -1.23895368
C      0.63628505    -1.98283088    -1.25746467
C      0.87890199    -2.36748808    -2.73370613
O      0.06485374    -2.94875636    -3.39326848
C      1.81059174    -2.37516379    -0.46803453
N      2.74017599    -2.71526888     0.12788236
H      0.83530444     2.04197455    -0.51619644
H     -0.91297104     1.75887393    -0.59509192
H     -0.13194807     1.98918631     0.97302531
H      1.14552293    -0.13889052     0.68536830
H     -0.59394449    -0.43484956     0.62683105
H     -0.34495600    -0.31759269    -1.82809575
H     -0.23021305    -2.56203852    -0.89656835
H      1.84477216    -2.00570541    -3.13855846
      16
Molecule      10153 -1577.49228909   CCOC(C=O)C#C
C     -0.25225438     1.67437808    -0.27105734
C     -0.36889257     0.18284946    -0.52793598
O     -1.06132437    -0.40122818     0.57038214
C     -1.22185618    -1.80019335     0.48224542
C     -1.81966160    -2.22845149     1.83491884
O     -1.54721187    -3.25245472     2.39410548
C     -2.13354238    -2.21716634    -0.58874827
C     -2.91409424    -2.55744689    -1.43749014
H      0.27906666     2.15794720    -1.09603665
H     -1.24366027     2.12740936    -0.18375045
H      0.29645513     1.86552886     0.65535617
H     -0.91523495    -0.01440599    -1.46102139
H      0.62730608    -0.27797682    -0.62370108
H     -0.25421923    -2.31249199     0.36594426
H     -2.53408657    -1.48156078     2.23974867
H     -3.59329806    -2.86392278    -2.19490970
      15
Molecule      10154 -1492.79168847   CCOC(C=O)C#N
C      0.06682952     1.54421290    -0.00764750
C      0.18253865     0.03480808     0.08793016
O      0.46049540    -0.47061678    -1.22022689
C      0.55768563    -1.86352605    -1.30226023
C      0.63757909    -2.20670486    -2.80788321
O      0.36786281    -3.28300645    -3.25354848
C      1.75138096    -2.39343341    -0.60891297
N      2.69555609    -2.78330887    -0.06855348
H      1.00112139     1.97856708    -0.37314933
H     -0.73841853     1.82855966    -0.69045321
H     -0.14863411     1.96480965     0.97862925
H      0.98873255    -0.25673501     0.77542031
H     -0.75256118    -0.41208976     0.45931282
H     -0.32795406    -2.37302989    -0.89072630
H      0.95759333    -1.34073125    -3.42207775
      16
Molecule      10155 -1560.14729985   CNCC(C=O)C#N
C     -0.07369775     1.43543479     0.22268544
N     -0.01747717    -0.00487896    -0.00211552
C     -1.32285257    -0.63787105     0.05432915
C     -1.18746622    -2.16406016    -0.09022530
C     -2.49381382    -2.91232427     0.22515569
O     -3.41989439    -2.40203352     0.79078861
C     -0.69115745    -2.56061060    -1.40826804
N     -0.31817990    -2.86424609    -2.45951475
H      0.92878767     1.85816970     0.11525518
H     -0.75143454     1.97353858    -0.46263550
H     -0.41177151     1.63209733     1.24614697
H      0.40930454    -0.18700543    -0.90566479
H     -1.77237043    -0.44367809     1.03275114
H     -2.03990730    -0.26822105    -0.69977045
H     -0.44954510    -2.51181944     0.64959064
H     -2.50530292    -3.97625301    -0.08949309
      16
Molecule      10156 -1576.59495055   COCC(C=O)C#C
C     -0.04638606     1.41282645     0.01276896
O     -0.00184961     0.00335629    -0.00115101
C      0.71828782    -0.51595259    -1.09106152
C      0.65351862    -2.04809632    -0.98890937
C     -0.81498848    -2.50392606    -1.02077878
O     -1.32008118    -3.21479093    -0.19946490
C      1.36096642    -2.67470638    -2.09844147
C      1.90395808    -3.18468267    -3.04180974
H      0.96160277     1.84925089     0.08520680
H     -0.53203159     1.81308961    -0.89046457
H     -0.62590970     1.70991858     0.88931295
H      0.28092316    -0.18840320    -2.04939477
H      1.76844497    -0.18584527    -1.07948014
H      1.07041071    -2.36648369    -0.02779759
H     -1.37640653    -2.12301219    -1.90329236
H      2.39910285    -3.64557010    -3.86077046
      15
Molecule      10157 -1492.92848553   COCC(C=O)C#N
C     -0.08010101     1.34471963    -0.09118637
O     -0.01825392    -0.06342219    -0.00960041
C      0.56361265    -0.65058236    -1.14390969
C      0.62822596    -2.16178006    -0.89322530
C      1.02171086    -2.95212877    -2.15221891
O      1.04577005    -2.46872163    -3.24975835
C      1.52077523    -2.51851878     0.20988747
N      2.25382423    -2.83163296     1.04618324
H      0.92267077     1.78882286    -0.17908322
H     -0.68316728     1.67489417    -0.95063062
H     -0.54702387     1.70006317     0.82947841
H     -0.03185986    -0.47157747    -2.05039814
H      1.57521762    -0.25806496    -1.32960557
H     -0.38197832    -2.50298378    -0.61860257
H      1.26638680    -4.01804274    -1.96744838
      16
Molecule      10158 -1580.96618151   OCCC(C=O)C#C
O     -0.04661876     1.41433969     0.03263867
C      0.04294355     0.00143806    -0.04202051
C     -1.38029971    -0.54005262     0.04377309
C     -1.44299362    -2.08887022    -0.03028127
C     -0.81628903    -2.68628834     1.23519263
O      0.26905088    -3.19910361     1.27352792
C     -2.81561693    -2.56469491    -0.15168934
C     -3.94791249    -2.96485782    -0.20252295
H      0.84481240     1.77430654     0.01146799
H      0.50484636    -0.32411280    -0.98842451
H      0.65834423    -0.40665027     0.77393840
H     -1.84528006    -0.19521682     0.97429230
H     -1.97308838    -0.12517215    -0.77636507
H     -0.84249534    -2.43881804    -0.87841434
H     -1.45351601    -2.58324308     2.14130978
H     -4.94667835    -3.31989530    -0.26965661
      15
Molecule      10159 -1497.60907866   OCCC(C=O)C#N
O     -0.13497465     1.44188614     0.13310745
C      0.02602045     0.04259379    -0.00662309
C     -1.37085284    -0.56770494     0.06060778
C     -1.36158985    -2.11584385    -0.02941992
C     -2.80840524    -2.61910964     0.10445372
O     -3.27935756    -2.96182271     1.15180649
C     -0.77706261    -2.58992455    -1.28371437
N     -0.34461612    -2.97077932    -2.28574700
H      0.72370140     1.85944403     0.01872482
H      0.50144088    -0.21895087    -0.96353973
H      0.65117534    -0.37589655     0.79930722
H     -1.84031272    -0.28895418     1.00868534
H     -1.98147051    -0.14967362    -0.74659750
H     -0.79677444    -2.52911794     0.81296585
H     -3.39602321    -2.59933965    -0.83736699
      18
Molecule      10160 -1746.38018758   CCCC(C=O)C=O
C     -0.11242204     1.66600471    -0.23614726
C     -0.11586258     0.14384099    -0.07531468
C      0.65608527    -0.57187937    -1.19016634
C      0.66165643    -2.09206978    -1.04190267
C      1.09698029    -2.82957984    -2.31436768
O      1.34653063    -2.28679134    -3.35624391
C      1.54229802    -2.60190006     0.09577885
O      1.50467018    -3.72851029     0.51666633
H      0.90790118     2.06416897    -0.21512219
H     -0.56243829     1.96187822    -1.18996400
H     -0.67674484     2.15195981     0.56530882
H      0.30775460    -0.12159385     0.90284345
H     -1.15079694    -0.22321433    -0.06295220
H      0.23427435    -0.31657245    -2.16722396
H      1.69382091    -0.21271553    -1.21613760
H     -0.34534887    -2.48339556    -0.82976458
H      1.15907647    -3.93085712    -2.18978554
H      2.27026092    -1.85720446     0.48954192
      18
Molecule      10161 -1698.10839416   CCCN(C=N)C=O
C     -0.06653935     1.50624842    -0.00859777
C     -0.00909019    -0.02307398    -0.01290798
C      0.72799058    -0.57350814    -1.23887493
N      0.78957188    -2.03731071    -1.27814459
C     -0.33680536    -2.71089856    -1.76689710
N     -0.49005785    -3.96850509    -1.75949216
C      1.94392795    -2.66044857    -0.80576788
O      2.15516788    -3.83980419    -0.73289480
H      0.93812029     1.94305006     0.00140130
H     -0.58484146     1.88826227    -0.89511276
H     -0.59810612     1.87672785     0.87213900
H      0.49150935    -0.38756841     0.89217115
H     -1.02434376    -0.43785798     0.01066067
H      0.24938737    -0.21952682    -2.15913708
H      1.75365944    -0.19213233    -1.25979980
H     -1.06627609    -1.99320120    -2.16396510
H     -1.38451793    -4.20131149    -2.18954944
H      2.68715631    -1.89598088    -0.49820131
      17
Molecule      10162 -1646.34827561   CCCN(C=O)C=O
C     -0.00019350     1.53969999     0.01024040
C      0.00791504     0.00944554     0.00193497
C     -1.40753341    -0.57758002     0.01244957
N     -1.42945067    -2.04465725     0.00477324
C     -1.41137369    -2.71477828     1.23564046
O     -1.37719117    -3.90062312     1.40629065
C     -1.43494244    -2.70148738    -1.23335740
O     -1.40432704    -3.88542827    -1.41738269
H      1.01809136     1.93746632     0.00253085
H     -0.52054392     1.94001668    -0.86676913
H     -0.50344396     1.93051181     0.90140169
H      0.53916119    -0.36251923    -0.88263432
H      0.55610526    -0.37195688     0.87202808
H     -1.95432693    -0.23262262     0.89608352
H     -1.97126704    -0.22318751    -0.85668781
H     -1.44176973    -1.98381118     2.06935276
H     -1.48144454    -1.96159865    -2.05841208
      17
Molecule      10163 -1617.47970249   CCNC(C=O)C=O
C      0.00554450     1.71868985     0.21574234
C     -0.15447990     0.20272637     0.21428744
N      0.83465885    -0.42654035     1.09172157
C      0.77598602    -1.87639505     1.11972341
C      2.10310680    -2.43016432     1.63947826
O      2.21713698    -3.41087121     2.32064601
C     -0.36325068    -2.34234608     2.02996897
O     -1.15740595    -3.19283065     1.73819436
H      0.98858920     2.01218390    -0.17075069
H     -0.75211832     2.18640747    -0.41901259
H     -0.09251793     2.11727280     1.22927003
H     -1.15225075    -0.06499876     0.58285176
H     -0.09370301    -0.18461490    -0.81914141
H      1.76676634    -0.11622447     0.83201168
H      0.61327915    -2.34263837     0.12726181
H      2.99239824    -1.83773564     1.31508444
H     -0.39458799    -1.79632405     2.99764229
      16
Molecule      10164 -1554.68859498   CCOC(C=O)C=O
C     -0.08146099     1.59844968    -0.01201739
C     -0.04002416     0.09473953    -0.21180316
O     -1.30527748    -0.43585851     0.18271566
C     -1.41577923    -1.82078155     0.11869494
C     -2.60567670    -2.24346078     0.98182808
O     -2.95452793    -3.38571477     1.11499853
C     -1.60587422    -2.38276209    -1.29861427
O     -1.52282828    -1.71831449    -2.29464980
H      0.87873821     2.04156661    -0.29169551
H     -0.86282901     2.04432341    -0.63331583
H     -0.28771373     1.84522217     1.03329146
H      0.15986967    -0.15493924    -1.25954970
H      0.75179565    -0.35954037     0.40642345
H     -0.53055524    -2.34096774     0.53488171
H     -3.11955598    -1.38387314     1.46081488
H     -1.83315247    -3.46956507    -1.31332995
      16
Molecule      10165 -1552.67742713   COCC(C=O)C=O
C     -0.01589918     1.44963992    -0.18432419
O     -0.03234001     0.04631955    -0.04413552
C      0.51165213    -0.62448353    -1.15951702
C      0.46549226    -2.11236770    -0.85092879
C      0.89278552    -2.98199556    -2.02830468
O      1.15614326    -2.54766920    -3.11863183
C      1.29865690    -2.49440235     0.37317985
O      1.32682794    -3.60846908     0.82628077
H      1.00912638     1.83477306    -0.29826567
H     -0.60521663     1.77655618    -1.05446512
H     -0.45553500     1.87228232     0.72176898
H     -0.05149531    -0.40567657    -2.07783334
H      1.55236691    -0.30641036    -1.34106537
H     -0.56441483    -2.41282697    -0.60781887
H      0.94678365    -4.06369169    -1.79043806
H      1.90141284    -1.66812035     0.80476569
      16
Molecule      10166 -1554.59635109   OCCC(C=O)C=O
O     -0.09590340     1.41304323     0.03378543
C      0.03073174     0.00362065    -0.01738880
C     -1.38243739    -0.57169807     0.01423905
C     -1.40001578    -2.11976792    -0.03955809
C     -0.78135799    -2.68503950     1.23048676
O      0.20515915    -3.37115277     1.26338900
C     -2.84731770    -2.57914076    -0.16094250
O     -3.29468547    -3.16138714    -1.11166816
H      0.78432260     1.79841315    -0.00587896
H      0.54126863    -0.32579746    -0.93599890
H      0.61593177    -0.37984070     0.83345029
H     -1.88810135    -0.21893158     0.92167643
H     -1.94419311    -0.17187232    -0.83625179
H     -0.84404698    -2.49665849    -0.90159020
H     -1.31695542    -2.39774239     2.16556868
H     -3.49078068    -2.30934491     0.70774420
      16
Molecule      10167 -1521.68598948   OCCN(C=N)C=O
O      0.94766802    -0.19293719    -1.05653418
C      0.01177794     0.45268870    -0.23850606
C     -1.33908024    -0.28362004    -0.13469829
N     -2.34508980     0.08734170    -1.14125481
C     -2.16982370    -0.19213285    -2.48602857
N     -1.07866563    -0.66516043    -2.94275212
C     -3.54290806     0.67481790    -0.74509835
O     -4.43672086     0.99943665    -1.48709073
H      0.47702113    -0.42862925    -1.87790641
H      0.44608013     0.49169219     0.76780230
H     -0.18126152     1.49580531    -0.54572788
H     -1.14998562    -1.36039554    -0.19892625
H     -1.79728929    -0.07656009     0.83677994
H     -3.06242365     0.04001098    -3.06712579
H     -1.14247524    -0.82004628    -3.94567429
H     -3.58259714     0.81405933     0.34998511
      15
Molecule      10168 -1457.48235816   OCCN(C=O)C=O
O     -0.10618945     1.48042118     0.08211047
C      0.03790942     0.07623125    -0.02039421
C     -1.36418225    -0.52408106    -0.07075288
N     -2.10638117    -0.14196115    -1.27184302
C     -2.08200828    -1.00912578    -2.37055513
O     -2.59040455    -0.83006016    -3.44124706
C     -2.76656822     1.10248318    -1.27652916
O     -3.33731112     1.59247992    -2.20919368
H      0.73069767     1.89953831    -0.13661644
H      0.58968525    -0.21119139    -0.92765220
H      0.57295337    -0.34202091     0.84687448
H     -1.29853165    -1.61466082    -0.02821110
H     -1.92406413    -0.19761668     0.81085148
H     -1.51806943    -1.93145391    -2.11804826
H     -2.69591819     1.57840578    -0.28282990
      21
Molecule      10169 -1928.61709500   CCCC(OC)=NC
C     -1.81225986    -1.61162825    -4.37396277
C     -1.41703356    -1.34345606    -2.91960182
C     -1.79644113    -2.49969624    -1.99207118
C     -1.42180704    -2.27144645    -0.54637459
O     -1.71991144    -3.25035481     0.36447198
C     -2.36374235    -4.45210289    -0.03088288
N     -0.84743312    -1.20946123    -0.17023802
C     -0.51707723    -1.06027052     1.23919057
H     -1.53173559    -0.77278404    -5.01816748
H     -1.31918001    -2.50888413    -4.76584069
H     -2.89363171    -1.75984451    -4.47609451
H     -0.34020253    -1.16556283    -2.84261941
H     -1.89235837    -0.42709921    -2.55698235
H     -2.87765018    -2.68716122    -2.05613354
H     -1.32201325    -3.42728515    -2.34243165
H     -1.76596301    -5.02421436    -0.74940910
H     -2.47769992    -5.04346881     0.87976008
H     -3.35627372    -4.26826257    -0.45751067
H     -0.02870711    -0.09442975     1.39114501
H     -1.40971461    -1.10262800     1.87710207
H      0.15987959    -1.85096912     1.58853737
      21
Molecule      10170 -1935.11872061   CCOC(CC)=NC
C      0.22166585     1.40701925     0.09638032
C      0.02929245    -0.09783899     0.04447124
O      0.77363256    -0.66370199     1.12953524
C      0.74003440    -2.01321155     1.26721203
C      1.62591551    -2.41014342     2.42884674
C      3.11947864    -2.31649417     2.07366524
N      0.05200019    -2.71700879     0.47059793
C     -0.00299326    -4.15779448     0.55805767
H      1.27840336     1.67055320    -0.00697691
H     -0.33321629     1.88282196    -0.71788804
H     -0.14104173     1.81459727     1.04452955
H     -1.02464340    -0.37928846     0.14333357
H      0.38463344    -0.52466963    -0.89988315
H      1.40547668    -1.72969923     3.25754341
H      1.37986884    -3.41944777     2.76434834
H      3.37703035    -3.00892597     1.26612830
H      3.37246963    -1.30495676     1.74600154
H      3.73924116    -2.56257812     2.94083795
H      0.32967212    -4.59027965    -0.39340561
H      0.59716778    -4.61348905     1.35801477
H     -1.04393509    -4.47461352     0.69631868
      19
Molecule      10171 -1745.67361191   CCOC(CO)=NC
C     -0.21601281     1.49686313    -0.02608002
C     -0.07417187    -0.01358227    -0.01868412
O     -1.39549834    -0.57350033    -0.05250342
C     -1.50090292    -1.92522393    -0.04277961
C     -2.97483518    -2.30804988    -0.10888201
O     -3.82955158    -1.35580950     0.47915899
N     -0.46903690    -2.65393659    -0.03211006
C     -0.55880327    -4.09901956    -0.04500286
H      0.77389815     1.96220579    -0.00534187
H     -0.73632284     1.83741698    -0.92607575
H     -0.77585188     1.84286053     0.84774838
H      0.48853885    -0.37975807    -0.88356520
H      0.44132959    -0.37541784     0.87672933
H     -3.22447223    -2.47820757    -1.17123103
H     -3.13486120    -3.25701287     0.40962776
H     -3.43891859    -0.49290167     0.29965429
H      0.19825154    -4.50863928     0.63175475
H     -1.53313459    -4.51435849     0.24713450
H     -0.32378511    -4.47686934    -1.04814548
      19
Molecule      10172 -1736.00494601   COC(CCO)=NC
C      0.37466239     1.10186830     0.30071242
O     -0.30097069    -0.03362952     0.83582234
C     -1.44770353    -0.48292571     0.22185794
C     -1.39334595    -1.98003494     0.07360265
C     -2.68679410    -2.60528738    -0.42569706
O     -2.46841732    -4.00934890    -0.49244671
N     -2.45538759     0.18339573    -0.14868588
C     -2.59734219     1.60264184     0.12308705
H      1.43195396     0.97422102     0.54569901
H      0.26412402     1.14957403    -0.78786152
H      0.02098620     2.04129167     0.73583595
H     -0.56943676    -2.24321254    -0.60178444
H     -1.12166578    -2.41148856     1.04470217
H     -3.50830206    -2.35309415     0.25963869
H     -2.94707752    -2.18596858    -1.40698537
H     -3.27513067    -4.41830386    -0.81782440
H     -2.16576191     1.90558554     1.08545800
H     -2.14172595     2.21559874    -0.66450558
H     -3.66397524     1.84541042     0.13853592
      19
Molecule      10173 -1733.21001884   COCC(OC)=NC
C     -0.79713084    -1.89688909    -3.54774034
O     -1.72112264    -2.81244460    -2.98849493
C     -2.40358705    -2.30294838    -1.85576452
C     -1.51950809    -2.14880033    -0.63126442
O     -0.89626965    -3.24446053    -0.11812018
C     -1.26619895    -4.55528129    -0.54813445
N     -1.35296422    -0.99797362    -0.12724381
C     -0.52012464    -0.87497520     1.06056559
H     -0.35597767    -2.38653157    -4.41879372
H     -1.29780203    -0.97173681    -3.86891856
H      0.00049819    -1.62861708    -2.84230282
H     -2.83494210    -1.31518417    -2.05557622
H     -3.21911714    -3.00745827    -1.65920669
H     -0.55402867    -5.23383164    -0.07521747
H     -2.27608661    -4.81338399    -0.20741297
H     -1.20780802    -4.64957283    -1.63416068
H      0.54437456    -0.92846302     0.79689337
H     -0.70172731     0.09857563     1.52298069
H     -0.70816036    -1.66493998     1.79811198
      20
Molecule      10174 -1890.77639149   CCC(CCO)C#C
C     -1.51912652    -0.26534046    -0.02109435
C     -0.00047664    -0.09450426     0.03456287
C      0.73690626    -0.62732671    -1.21766256
C      2.24282474    -0.29185044    -1.15719565
C      3.00824741    -0.66825062    -2.41898065
O      4.35363375    -0.24774353    -2.24297405
C      0.51455223    -2.06376202    -1.39120018
C      0.33904122    -3.24812535    -1.50870488
H     -1.94677767     0.26874811    -0.87716639
H     -1.79342289    -1.32002441    -0.11463841
H     -1.98910623     0.12871755     0.88503384
H      0.25071952     0.96755642     0.14120348
H      0.40187186    -0.60282332     0.91879466
H      0.31176175    -0.11426300    -2.09389731
H      2.35544268     0.78550410    -0.99100827
H      2.69996065    -0.79946842    -0.30061425
H      2.94355649    -1.75335797    -2.58345188
H      2.54854526    -0.17554801    -3.29258279
H      4.86169159    -0.54539457    -3.00291357
H      0.18045563    -4.29187301    -1.62321073
      19
Molecule      10175 -1809.40786615   CCC(CCO)C#N
C     -0.07362382     1.54338171     0.07920669
C      0.01448774     0.01871791    -0.00327983
C      0.72036771    -0.50085948    -1.27789736
C      0.88033812    -2.03504195    -1.26253937
C      1.65452909    -2.58804494    -2.45353022
O      1.78355021    -3.98625484    -2.25510796
C      0.00161321    -0.06143409    -2.48089622
N     -0.57504126     0.27922743    -3.42353339
H      0.92219038     1.99998548     0.06833505
H     -0.64054443     1.95516331    -0.76111764
H     -0.57088753     1.85133939     1.00336261
H      0.57073036    -0.37264934     0.85599673
H     -0.98829783    -0.42081653     0.04521037
H      1.71957158    -0.04526770    -1.32509252
H      1.40604992    -2.31491735    -0.34337321
H     -0.10573271    -2.51028534    -1.22671337
H      1.11854292    -2.36041734    -3.38662363
H      2.64185865    -2.09956874    -2.51427766
H      2.18323500    -4.36673141    -3.04245204
      20
Molecule      10176 -1886.74903572   CCC(COC)C#C
C      0.82699961    -0.20426378    -1.29629914
C     -0.04146980    -0.09865269    -0.04231736
C      0.64842053    -0.63923336     1.23156909
C     -0.17977602    -0.34596392     2.49400800
O     -0.27924480     1.05242205     2.64185243
C     -1.04688621     1.43328796     3.75843451
C      0.91824746    -2.07268643     1.14416263
C      1.10969120    -3.25815688     1.08026821
H      1.10176404    -1.24361402    -1.50014379
H      0.29776089     0.18415685    -2.17175788
H      1.75306747     0.37110456    -1.18572666
H     -0.30795142     0.94439344     0.15084517
H     -0.97928729    -0.64853430    -0.18874147
H      1.60406097    -0.10956668     1.35220995
H     -1.17933464    -0.80293615     2.39996372
H      0.30639040    -0.79630776     3.37386830
H     -2.08240224     1.06468476     3.68731000
H     -0.61390321     1.05732608     4.69884967
H     -1.06160235     2.52542670     3.78826995
H      1.29413888    -4.30213490     1.02076928
      19
Molecule      10177 -1804.21773533   CCC(COC)C#N
C     -0.04121172     1.56212363     0.03278246
C      0.01834060     0.03427091    -0.01554847
C      0.73318871    -0.51846910    -1.26937098
C      0.85750509    -2.04823682    -1.22691083
O      1.64761894    -2.45803997    -2.31228631
C      1.75032175    -3.85940667    -2.42599584
C      0.04514015    -0.09769406    -2.49511603
N     -0.52608878     0.24945869    -3.43793531
H      0.96369600     1.99790166     0.02993394
H     -0.58432426     1.96450509    -0.82722598
H     -0.54898879     1.89903598     0.94088567
H      0.55284883    -0.34696559     0.86217003
H     -0.99493112    -0.38175009     0.02633675
H      1.75130471    -0.11090670    -1.31120434
H      1.31878995    -2.34048429    -0.26845850
H     -0.14335857    -2.50866541    -1.26761539
H      2.22027061    -4.30736160    -1.53637369
H      0.76481897    -4.32804625    -2.56973704
H      2.37288387    -4.06832705    -3.29845631
      22
Molecule      10178 -2079.25764564   CCCC(CC)C#C
C      0.06706173     1.63320286     0.02849976
C     -0.00157845     0.10314123     0.00685606
C      0.62604552    -0.49197522    -1.25899318
C      0.68062665    -2.04046954    -1.28796728
C     -0.72083273    -2.69219330    -1.37467880
C     -0.69624817    -4.21986604    -1.29332262
C      1.53330861    -2.48840868    -2.38956362
C      2.22304178    -2.83253846    -3.31298617
H      1.10410212     1.98367713    -0.01763201
H     -0.46484527     2.06534924    -0.82633258
H     -0.38240071     2.03932243     0.93995618
H      0.51452550    -0.29891314     0.88916572
H     -1.04813585    -0.21030670     0.09628302
H      0.08389389    -0.14188099    -2.14693156
H      1.64984745    -0.11331378    -1.35958333
H      1.14573671    -2.37445412    -0.34772147
H     -1.33809875    -2.29583561    -0.56156479
H     -1.19239429    -2.37518194    -2.31288977
H     -1.70841947    -4.63037802    -1.36019819
H     -0.10096604    -4.64802097    -2.10475800
H     -0.26203484    -4.55816669    -0.34565846
H      2.84026761    -3.14373834    -4.11890720
      21
Molecule      10179 -1999.13033403   CCCC(CC)C#N
C     -0.00794151     1.60689952     0.01578555
C      0.01674889     0.07644002    -0.01509201
C     -1.38731887    -0.53559831     0.01122530
C     -1.40794233    -2.08089605    -0.00020241
C     -2.83870880    -2.64823769     0.15148582
C     -2.89588103    -4.17372201     0.24948254
C     -0.77609100    -2.59824665    -1.22021628
N     -0.29271398    -2.99965433    -2.19100839
H      1.00534173     2.01902065    -0.00023989
H     -0.54518014     2.01131466    -0.84904824
H     -0.50533209     1.97942577     0.91829783
H      0.54546276    -0.26605952    -0.91232145
H      0.59079081    -0.29987880     0.84210213
H     -1.91601307    -0.20878080     0.91531257
H     -1.97033595    -0.16726987    -0.84208517
H     -0.80396681    -2.44093647     0.84474858
H     -3.27100751    -2.19832414     1.05271449
H     -3.44471902    -2.30189773    -0.69371365
H     -3.92847978    -4.51506097     0.36608261
H     -2.48484461    -4.64525657    -0.64815644
H     -2.32513362    -4.53764874     1.11089484
      20
Molecule      10180 -1891.91281114   CCCC(CO)C#C
C      0.07200008     1.63101149     0.02889405
C     -0.02121239     0.10253323     0.00820851
C      0.63323321    -0.50504299    -1.23867601
C      0.66324066    -2.05090451    -1.25432234
C     -0.74884277    -2.68069155    -1.34381497
O     -0.71416599    -4.09023273    -1.36409191
C      1.47267192    -2.55154133    -2.36500832
C      2.09211652    -2.98420142    -3.30188255
H      1.11573333     1.96401353     0.01608941
H     -0.42468895     2.06975625    -0.84353366
H     -0.40003818     2.04625986     0.92447935
H      0.46132301    -0.30702292     0.90555877
H     -1.07499904    -0.19437941     0.06616480
H      0.11968157    -0.15094461    -2.14191349
H      1.66478240    -0.14244469    -1.31504400
H      1.11551479    -2.40471482    -0.31730178
H     -1.33085637    -2.40426510    -0.46068248
H     -1.26191317    -2.27021186    -2.22895770
H     -0.14191051    -4.34713829    -2.09760581
H      2.66545179    -3.35234337    -4.11662844
      19
Molecule      10181 -1810.77269925   CCCC(CO)C#N
C     -0.02707295     1.57351954     0.04814304
C      0.00048013     0.04345774     0.01083404
C      0.69891396    -0.50231476    -1.23909633
C      0.73283295    -2.04247137    -1.31800023
C      1.33820080    -2.54696049    -2.65153491
O      1.32770677    -3.95012335    -2.76400606
C      1.49194492    -2.62816571    -0.20856056
N      2.12602547    -3.11338958     0.62834233
H      0.98698291     1.98790561     0.04659266
H     -0.55421956     1.98364809    -0.82041013
H     -0.53317995     1.93711126     0.94717226
H      0.50740075    -0.33873687     0.90488985
H     -1.02534789    -0.34552230     0.04955584
H      0.18550304    -0.13817315    -2.13785746
H      1.72550356    -0.11866789    -1.28823220
H     -0.28997917    -2.43465640    -1.25299092
H      0.72204251    -2.16551394    -3.47138602
H      2.34948772    -2.12880099    -2.76805569
H      1.92769833    -4.30980968    -2.10041408
      20
Molecule      10182 -1868.65668271   CCCC(NC)C#N
C      0.05818211     1.68965366    -0.04036984
C     -0.01511382     0.16056919     0.01473647
C      0.60379226    -0.49387286    -1.22649094
C      0.65069142    -2.03513750    -1.16148898
N     -0.68735938    -2.61555082    -1.22590230
C     -0.72958642    -4.05179112    -0.96705112
C      1.45909667    -2.55176534    -2.28256322
N      2.11287431    -2.94799898    -3.14891322
H      1.09639054     2.03277599    -0.10376099
H     -0.47346814     2.07924323    -0.91499134
H     -0.38937800     2.13960388     0.85065873
H      0.50290930    -0.20126407     0.91277755
H     -1.06579374    -0.13754268     0.12247625
H      0.05076305    -0.20544776    -2.12709021
H      1.62947248    -0.12953867    -1.35000138
H      1.19234210    -2.32458263    -0.23852721
H     -1.27467466    -2.13159861    -0.55735491
H     -0.20370154    -4.58332864    -1.76600967
H     -0.27299228    -4.34806222    -0.00631444
H     -1.77052703    -4.38518253    -0.97187980
      20
Molecule      10183 -1886.47042151   CCCC(OC)C#C
C     -0.06307000     1.99102247    -1.35948775
C     -0.08130931     0.57364965    -0.78158809
C      0.73408506    -0.41461276    -1.62089458
C      0.70151396    -1.84521332    -1.06445339
O     -0.64724619    -2.28609476    -1.10337318
C     -0.87616708    -3.50278082    -0.42451162
C      1.59315542    -2.73788561    -1.81968212
C      2.31929013    -3.46208001    -2.44722729
H      0.95760619     2.38589368    -1.41729271
H     -0.48162266     2.01064730    -2.37183864
H     -0.65114042     2.67837509    -0.74349961
H      0.31408118     0.58953663     0.24316209
H     -1.11112545     0.21030378    -0.70946368
H      0.35475689    -0.44492768    -2.64889050
H      1.78102045    -0.09508563    -1.67727967
H      1.04529501    -1.82585216    -0.01434423
H     -0.30820710    -4.33102325    -0.86922917
H     -0.60754209    -3.42720093     0.64089133
H     -1.94440226    -3.71615396    -0.50606291
H      2.96268258    -4.10220889    -2.99890754
      19
Molecule      10184 -1803.90398060   CCCC(OC)C#N
C     -0.02523631     1.63659429    -0.01781886
C      0.02772426     0.10748874     0.02847799
C      0.66739349    -0.49294677    -1.22747979
C      0.70320462    -2.02603345    -1.19384681
O     -0.62201316    -2.50261678    -1.17804563
C     -0.73955142    -3.89374181    -0.93576980
C      1.44919355    -2.56205883    -2.35834776
N      2.02430887    -2.98627585    -3.26652883
H      0.97783412     2.06843856    -0.10571427
H     -0.61218060     1.98635346    -0.87401318
H     -0.48450066     2.04254503     0.88840116
H      0.59503480    -0.21503960     0.91187689
H     -0.98139993    -0.30049336     0.14187456
H      0.11377596    -0.18703877    -2.12229475
H      1.69411411    -0.12812375    -1.34594812
H      1.23911249    -2.36023258    -0.28859070
H     -0.25989955    -4.48502070    -1.72715647
H     -0.29518150    -4.17023297     0.03188778
H     -1.80720695    -4.11980097    -0.91687275
      20
Molecule      10185 -1870.60698214   CCNC(CC)C#N
C      0.00450089     1.57362847     0.07203865
C      0.12229755     0.05351608     0.10090772
N      0.54799781    -0.45561737    -1.20395705
C      0.64002599    -1.90969467    -1.28616998
C      0.86764201    -2.38180800    -2.73863653
C     -0.33083812    -2.12844402    -3.65774432
C      1.75351883    -2.37764223    -0.43859046
N      2.61720876    -2.76828906     0.22206680
H      0.95678003     2.02818472    -0.21453303
H     -0.75695079     1.89909276    -0.64662994
H     -0.28395340     1.95640347     1.05505766
H      0.87534857    -0.24629106     0.83860246
H     -0.83471926    -0.39221579     0.43078660
H     -0.10273738    -0.13764382    -1.91428658
H     -0.26873106    -2.41356387    -0.90019147
H      1.76120235    -1.88046945    -3.12398983
H      1.08635704    -3.45385431    -2.71232324
H     -1.24341782    -2.58474781    -3.25863939
H     -0.52432682    -1.06159433    -3.81063748
H     -0.14783268    -2.56148836    -4.64522008
      19
Molecule      10186 -1748.94419127   CCNC(CN)C#N
C     -0.02779949     1.56648455    -0.00839740
C     -0.00081909     0.04555813    -0.11914941
N     -1.33798754    -0.50834008     0.07781478
C     -1.40230300    -1.95972363     0.05318742
C     -2.76200347    -2.42716898     0.61844480
N     -2.89137083    -1.96344125     2.00022177
C     -1.23365904    -2.46737438    -1.31986803
N     -1.10077873    -2.88770838    -2.38787864
H      0.96823295     1.98424235    -0.18079813
H     -0.71796287     1.99325296    -0.74137733
H     -0.35416696     1.88363789     0.98881873
H      0.34422105    -0.24654200    -1.11842355
H      0.73290246    -0.36962331     0.59806663
H     -1.71086025    -0.22805193     0.98193272
H     -0.60182377    -2.43368758     0.65802812
H     -3.55016795    -1.96017170     0.02112820
H     -2.84443689    -3.51584451     0.49184411
H     -3.86359250    -1.97305679     2.28652042
H     -2.39362984    -2.58180798     2.63323854
      18
Molecule      10187 -1682.97914086   CCNC(CO)C#N
C     -0.16375772     1.57348699     0.18170736
C     -0.26614428     0.08122689     0.48147974
N     -1.05880405    -0.58893667    -0.54985184
C     -1.24232040    -2.01981894    -0.34264118
C     -2.33471994    -2.38125260     0.69818188
O     -3.58173085    -1.81999489     0.34210213
C     -1.61015488    -2.65807823    -1.62216829
N     -1.97028299    -3.17301469    -2.59220584
H      0.46327078     2.07392145     0.92509105
H      0.26603242     1.73758486    -0.81013667
H     -1.15135994     2.04757216     0.20653071
H      0.73550172    -0.36747654     0.47316627
H     -0.66493002    -0.05933263     1.50189817
H     -1.97992405    -0.16344075    -0.61665147
H     -0.28684009    -2.45074316    -0.01757940
H     -2.38928933    -3.47187677     0.82412454
H     -2.06116585    -1.94109922     1.66127917
H     -3.91207212    -2.29307441    -0.43109258
      20
Molecule      10188 -1889.86022766   CCOC(CC)C#C
C      1.20261387     1.58137073    -0.12999998
C      1.50371886     0.09355016    -0.18361993
O      0.66179064    -0.49363452    -1.16261642
C      0.81504946    -1.89604757    -1.30757087
C     -0.33998669    -2.39714840    -2.18803667
C     -1.71119736    -2.14854739    -1.55747313
C      2.12150165    -2.25178103    -1.88163815
C      3.18397699    -2.54426455    -2.36247117
H      1.39671167     2.04649952    -1.10057187
H      0.15418834     1.75457403     0.12941797
H      1.83162285     2.06899728     0.62080656
H      2.55945889    -0.08124585    -0.43752083
H      1.32050985    -0.37650675     0.79730475
H      0.73561276    -2.37438999    -0.31454599
H     -0.26465049    -1.89172203    -3.15677873
H     -0.18593291    -3.46557923    -2.37210716
H     -2.51093968    -2.49256962    -2.21988853
H     -1.81273854    -2.68373374    -0.60646494
H     -1.85825121    -1.08386080    -1.36272459
H      4.12396009    -2.80340475    -2.78356248
      19
Molecule      10189 -1807.40548344   CCOC(CC)C#N
C     -0.00189027     1.49669970     0.01031561
C      0.18144155    -0.00796842     0.08806409
O      0.50530918    -0.48217254    -1.21565022
C      0.68037634    -1.87506674    -1.30891832
C      0.75453420    -2.25748301    -2.79377758
C     -0.54457033    -1.93943874    -3.53587746
C      1.90389595    -2.30999253    -0.59182389
N      2.85756112    -2.64287157    -0.03032167
H      0.91902202     1.97786028    -0.33000451
H     -0.80356728     1.75300018    -0.68801227
H     -0.25826219     1.89579715     0.99592161
H      0.98508836    -0.26746896     0.79243620
H     -0.73987826    -0.49902519     0.44057578
H     -0.16975827    -2.39990498    -0.83965775
H      1.59567159    -1.71551243    -3.23830856
H      0.98869490    -3.32516450    -2.86004846
H     -1.38598789    -2.50752524    -3.12381166
H     -0.78293875    -0.87630233    -3.45963818
H     -0.45460723    -2.19798699    -4.59450566
      18
Molecule      10190 -1683.80306080   CCOC(CN)C#N
C     -0.00529750     1.49983937     0.00165323
C      0.15431032    -0.00804514     0.06567578
O      0.53532240    -0.46928693    -1.22805554
C      0.68726120    -1.86623056    -1.33252064
C      0.78378698    -2.20777258    -2.82312473
N     -0.48221935    -1.86084145    -3.45921234
C      1.88692217    -2.33465160    -0.60119548
N      2.82263473    -2.69510893    -0.02686890
H      0.93579980     1.97357988    -0.29059085
H     -0.77287279     1.77728901    -0.72642495
H     -0.29973060     1.88822819     0.98084682
H      0.92120721    -0.28832313     0.80228543
H     -0.78844669    -0.49183131     0.36555937
H     -0.19067817    -2.38231256    -0.91360233
H      1.66952917    -1.69307071    -3.22881011
H      0.95351684    -3.28483119    -2.92105705
H     -0.60917097    -0.85497097    -3.40699691
H     -0.45398338    -2.10591829    -4.44325333
      18
Molecule      10191 -1699.23665619   CCOC(CO)C#C
C     -0.06419667     1.48219887    -0.16382316
C      0.00075951    -0.03256048    -0.07511649
O      0.64682864    -0.51629513    -1.24622685
C      0.75107900    -1.94225609    -1.32000541
C     -0.49349088    -2.48818293    -2.04806474
O     -0.66876911    -1.85690590    -3.29256537
C      1.99087621    -2.27911142    -2.01664356
C      3.00440871    -2.59204155    -2.57945009
H      0.94071615     1.90289732    -0.25606782
H     -0.64838222     1.79399889    -1.03434458
H     -0.53490063     1.89375609     0.73387696
H      0.56944928    -0.34531719     0.81457713
H     -1.01116567    -0.45536410     0.01830797
H      0.78653324    -2.36648439    -0.30437755
H     -0.38055037    -3.56178141    -2.22701021
H     -1.36806941    -2.34593916    -1.39106295
H     -0.48990339    -0.92039744    -3.13756370
H      3.90046274    -2.86017181    -3.08254130
      17
Molecule      10192 -1618.50128790   CCOC(CO)C#N
C      0.06869872     1.47878663     0.17290189
C     -0.10516079    -0.02838771     0.19944499
O      0.87738066    -0.57229727     1.08032806
C      0.86542990    -1.97629975     1.20571401
C      2.08405198    -2.33202000     2.07102921
O      2.02887082    -1.70105117     3.32420345
C     -0.39394687    -2.45733402     1.81833648
N     -1.38963525    -2.83141269     2.26931999
H      1.06887528     1.74825239    -0.17772501
H     -0.66780380     1.92859411    -0.49893865
H     -0.07332888     1.89977010     1.17208460
H     -1.11047682    -0.30206126     0.54830190
H      0.02900449    -0.45875554    -0.80515854
H      0.96178204    -2.46131749     0.22041507
H      2.11308637    -3.41123491     2.24521640
H      2.97901072    -2.04596735     1.49757514
H      1.87966591    -0.76334540     3.15357799
      18
Molecule      10193 -1676.72851904   CNC(CCO)C#N
C      0.08299397     1.30431447    -0.57084803
N     -0.13669376     0.20420838     0.35689934
C     -1.37375359    -0.55215879     0.20197395
C     -1.27341067    -1.86122785    -0.61882742
C     -0.90103547    -1.65215738    -2.08905170
O     -0.80536543    -2.87682794    -2.79209176
C     -1.92562497    -0.87354225     1.53711683
N     -2.35658212    -1.14962710     2.57304997
H      1.03605791     1.78216320    -0.32802949
H      0.10484589     1.02768185    -1.63782992
H     -0.70146419     2.05681578    -0.43626992
H      0.66256653    -0.41418508     0.41369353
H     -2.10298723     0.10986357    -0.28321242
H     -0.53681500    -2.52441960    -0.15042829
H     -2.23948394    -2.37990697    -0.56122522
H     -1.62004851    -0.96542276    -2.56581670
H      0.08771516    -1.19138697    -2.17159997
H     -1.67433102    -3.29128475    -2.79027576
      18
Molecule      10194 -1673.24521398   CNC(COC)C#N
C      0.30187971     1.15619875     0.44693099
N     -0.39201759     0.19199986    -0.40121888
C      0.46080168    -0.47460267    -1.37908238
C      1.36309271    -1.58582530    -0.77750765
O      0.61408806    -2.48199167     0.01225825
C      0.27345913    -3.70885448    -0.61790681
C     -0.37671946    -1.01561070    -2.46683245
N     -1.01315127    -1.45910678    -3.32343397
H      1.14521709     0.75007189     1.02950486
H      0.68292992     1.97612871    -0.17182331
H     -0.41684513     1.58152364     1.15227108
H     -0.82825767    -0.52804192     0.16692929
H      1.11720838     0.28035252    -1.83214987
H      1.91655000    -2.10447981    -1.57195152
H      2.09230341    -1.10371745    -0.11653104
H     -0.37003840    -3.56409531    -1.49301713
H      1.17502119    -4.25743479    -0.92581546
H     -0.26309411    -4.30237057     0.12577550
      19
Molecule      10195 -1742.75255533   CNCC(NC)C#N
C     -0.13207308     1.48873303    -0.02140663
N      0.14365214     0.05697444     0.04808710
C      0.67855778    -0.49470186    -1.18954992
C      0.67079934    -2.03502569    -1.10889253
N     -0.69467238    -2.50579989    -0.94475966
C     -0.80633967    -3.90036363    -0.53891435
C      1.27476802    -2.60507523    -2.32615808
N      1.76747161    -3.04739685    -3.27292647
H      0.73859364     2.10109884    -0.31136403
H     -0.92590371     1.67040914    -0.75339707
H     -0.48763911     1.83767985     0.95202647
H      0.79646854    -0.12237024     0.80525051
H      0.02088990    -0.19437394    -2.01202046
H      1.69516890    -0.14531959    -1.43374024
H      1.33143010    -2.33705890    -0.26930228
H     -1.12352075    -1.88897911    -0.26106807
H     -0.43411883    -4.54973761    -1.33813063
H     -0.24741633    -4.14608467     0.38202182
H     -1.85975185    -4.14274963    -0.37623121
      18
Molecule      10196 -1675.23881156   CNCC(OC)C#N
C      0.51301820     1.61982717    -0.09433091
N      0.83387117     0.20141940    -0.20015790
C     -0.16373256    -0.55609491    -0.93336976
C      0.14009031    -2.06025517    -0.86849823
O     -0.88859717    -2.73490975    -1.54723753
C     -0.85322559    -4.14482114    -1.40496245
C      1.46690851    -2.35054991    -1.46683187
N      2.49915103    -2.56435342    -1.94121316
H      0.34172261     2.11867713    -1.06430092
H     -0.39357531     1.74605716     0.50809045
H      1.32811372     2.13858498     0.41750498
H      1.73816064     0.09402427    -0.64952492
H     -1.13973052    -0.41286965    -0.45742949
H     -0.27423216    -0.26818606    -1.99338387
H      0.18988905    -2.36230307     0.18922210
H      0.06312452    -4.57244004    -1.83320987
H     -0.92332379    -4.44172798    -0.34826961
H     -1.71727126    -4.53554214    -1.94524006
      18
Molecule      10197 -1697.07425856   COC(CCO)C#C
C     -0.22060627     1.38873460    -0.10440261
O      0.20434286     0.05244232     0.06932865
C      0.72765404    -0.54694146    -1.10715196
C      1.35120617    -1.88697754    -0.69594905
C      2.51381777    -1.72198853     0.28649150
O      3.12378744    -2.96298247     0.60669282
C     -0.30106577    -0.72528393    -2.14154368
C     -1.14638989    -0.87921888    -2.98233988
H      0.60666112     2.03454604    -0.43758030
H     -1.03803470     1.46393348    -0.83370551
H     -0.57357703     1.73831923     0.86830020
H      1.51982998     0.10271653    -1.52168523
H      0.56376380    -2.50453316    -0.24717614
H      1.70413839    -2.40657560    -1.59191185
H      3.30355134    -1.11441526    -0.17077575
H      2.17160889    -1.19190380     1.18456623
H      2.48849230    -3.47968530     1.11230778
H     -1.89061093    -1.01476019    -3.72801563
      17
Molecule      10198 -1614.09868147   COC(CCO)C#N
C      0.18505649     1.41181998    -0.09899941
O     -0.15900174     0.05818590     0.14626257
C      0.58631897    -0.55294921     1.17415147
C     -0.04043757    -1.91887882     1.47439214
C     -1.47450027    -1.79657843     2.00158473
O     -2.01884532    -3.05727108     2.34946564
C      2.01077094    -0.69860029     0.79054197
N      3.11930836    -0.80511194     0.48207417
H      1.22511125     1.50964538    -0.43681464
H     -0.48288800     1.76695581    -0.88561195
H      0.04397177     2.02904866     0.80038496
H      0.56212521     0.07091469     2.08456374
H     -0.02549974    -2.51254645     0.55299619
H      0.57368564    -2.44236077     2.21342790
H     -1.47999702    -1.20513613     2.92466591
H     -2.09811055    -1.26781605     1.26950682
H     -2.17038254    -3.55044145     1.53699295
      18
Molecule      10199 -1696.38148810   COCC(CO)C#C
C     -0.01064168     1.36202267     0.02503623
O     -0.01979919    -0.04555058    -0.01028752
C      0.64540754    -0.57060980    -1.13708922
C      0.57229202    -2.10502016    -1.07539298
C     -0.88268130    -2.59581146    -1.12671390
O     -0.87839015    -3.98787238    -0.86603832
C      1.38282276    -2.68259536    -2.14390444
C      2.05150672    -3.11244539    -3.04522004
H      1.01488653     1.76179508     0.06044352
H     -0.51724125     1.79590189    -0.85149610
H     -0.54150092     1.66983324     0.92896890
H      0.18190296    -0.20819557    -2.07031961
H      1.69974458    -0.25411390    -1.15203503
H      0.97994098    -2.41720745    -0.10526766
H     -1.45617270    -2.04058229    -0.37336676
H     -1.30356400    -2.36950116    -2.11903909
H     -1.78692325    -4.30077109    -0.89522739
H      2.64274942    -3.51577076    -3.82944077
      17
Molecule      10200 -1615.35119037   COCC(CO)C#N
C      0.01340397     1.35981764     0.08466528
O     -0.03689996    -0.04604419    -0.02156539
C      0.65545339    -0.53933365    -1.13815476
C      0.59545031    -2.07087677    -1.09806640
C      1.19539128    -2.71133782    -2.37441263
O      1.11199902    -4.11549961    -2.36502050
C      1.29510841    -2.60190560     0.07514463
N      1.88993853    -3.07206354     0.94792836
H      1.04800953     1.72224035     0.18204500
H     -0.44563838     1.85023439    -0.78771906
H     -0.54520813     1.63542121     0.98136154
H      0.19538915    -0.18902899    -2.07786831
H      1.70428414    -0.19995545    -1.13649159
H     -0.45565775    -2.37158440    -1.02429555
H      0.61411942    -2.37215105    -3.23706880
H      2.22996709    -2.35911096    -2.50480196
H      1.66658300    -4.44486894    -1.64794912
      18
Molecule      10201 -1689.81271898   COCC(OC)C#C
C      0.00084505     1.43529010     0.00319066
O      0.05644837     0.02762529     0.03022064
C      0.59001151    -0.52232968    -1.15263812
C      0.52793250    -2.05330033    -1.05328478
O     -0.80498258    -2.53361443    -1.12762455
C     -1.45376526    -2.67784179     0.12379865
C      1.30301083    -2.65315626    -2.14158961
C      1.95228005    -3.11570249    -3.03991108
H      1.00114721     1.87854239    -0.12208039
H     -0.64206261     1.80199621    -0.81178890
H     -0.41464258     1.76443377     0.95845471
H      0.01308006    -0.20500346    -2.03509594
H      1.63594032    -0.20526381    -1.29577830
H      0.97845146    -2.34250098    -0.09013333
H     -0.90044237    -3.36180721     0.78549448
H     -1.57864405    -1.71716258     0.63387782
H     -2.43435099    -3.11265361    -0.08525687
H      2.52144211    -3.54043756    -3.82959259
      17
Molecule      10202 -1606.82082665   COCC(OC)C#N
C     -0.78088658     1.06148953    -0.45816050
O      0.15708299     0.39717125    -1.28943029
C      1.05475537    -0.45056036    -0.61825777
C      0.71870009    -1.92982389    -0.89159018
O      1.74047799    -2.70181373    -0.31457386
C      1.70313048    -4.07656482    -0.66128249
C     -0.61124966    -2.29257309    -0.34879661
N     -1.63600482    -2.59482967     0.09233811
H     -1.42873256     0.35780850     0.07881712
H     -0.27780766     1.71256903     0.27112336
H     -1.39773729     1.67903139    -1.11479003
H      2.06580015    -0.28103332    -1.00508554
H      1.06969449    -0.27572556     0.46447587
H      0.67520453    -2.07208309    -1.98315545
H      0.78461002    -4.55919433    -0.30240371
H      1.77602425    -4.21485483    -1.74979675
H      2.56504955    -4.54346735    -0.18155928
      18
Molecule      10203 -1702.12696480   OCCC(CO)C#C
O     -0.15785411     1.50085928    -0.15850898
C      0.02375387     0.10232450    -0.00322473
C     -1.36549329    -0.52573670     0.05179798
C     -1.35518310    -2.06945197     0.05286884
C     -0.70915390    -2.66892886     1.32747903
O     -0.71807779    -4.07830513     1.32764535
C     -2.71062111    -2.60210520    -0.08273999
C     -3.82005994    -3.06444166    -0.14148865
H      0.70734042     1.92038934    -0.14948922
H      0.58950635    -0.32457734    -0.84852778
H      0.59014239    -0.12100475     0.91373666
H     -1.89598075    -0.15823729     0.93725194
H     -1.92720231    -0.17216378    -0.81831100
H     -0.76535623    -2.42296718    -0.80445058
H      0.34240619    -2.37315290     1.38130039
H     -1.22198546    -2.25384224     2.21038104
H     -1.63529239    -4.35415523     1.20808743
H     -4.80360507    -3.45712929    -0.22274647
      17
Molecule      10204 -1621.01007076   OCCC(CO)C#N
O     -0.07986350     1.45527146     0.01312915
C      0.03213195     0.04335193    -0.03304823
C     -1.38402161    -0.51958352     0.01040479
C     -1.43676729    -2.05832937     0.03082206
C     -2.88691197    -2.58381106     0.18082717
O     -2.95447607    -3.98725582     0.25798650
C     -0.84811902    -2.64524819    -1.17784236
N     -0.43062506    -3.13388885    -2.13946395
H      0.79856822     1.83211786    -0.09143083
H      0.53903819    -0.29214678    -0.95032446
H      0.61126681    -0.34238256     0.82252362
H     -1.88180818    -0.14569710     0.91175023
H     -1.94429462    -0.13716848    -0.84936380
H     -0.86318879    -2.43760538     0.88603759
H     -3.29157862    -2.20047741     1.12221075
H     -3.50111042    -2.18190375    -0.63870829
H     -2.68974956    -4.34969877    -0.59534129
      20
Molecule      10205 -1865.43379407   CCC(CCO)C=O
C     -0.01692070     1.55684133     0.13635698
C     -0.00292927     0.03206813    -0.00702878
C      0.72113125    -0.46722725    -1.27678996
C      0.86558025    -2.00049185    -1.26975908
C      1.71619794    -2.53776824    -2.41551879
O      1.77631278    -3.94809556    -2.27608654
C     -0.06578552    -0.03669373    -2.49950862
O      0.31735839     0.71334857    -3.35976559
H      1.00147818     1.95601902     0.18927999
H     -0.51321200     2.04053955    -0.71119082
H     -0.54256864     1.85788302     1.04738964
H      0.48704901    -0.41807825     0.86410598
H     -1.03150931    -0.35374930    -0.00794496
H      1.70935691     0.00385003    -1.34325306
H      1.31563973    -2.31835418    -0.32283950
H     -0.12474592    -2.47188565    -1.31615771
H      1.27591518    -2.25045753    -3.38392886
H      2.72069782    -2.08616936    -2.37295727
H      2.30276853    -4.30019652    -2.99960492
H     -1.08902036    -0.48629782    -2.54545701
      20
Molecule      10206 -1861.10335123   CCC(COC)C=O
C      0.03171757     1.55708097     0.01867745
C     -0.02813573     0.03100780    -0.08937079
C      0.76754570    -0.53344150    -1.28976561
C      0.91983319    -2.04774538    -1.18774498
O      1.62606149    -2.49385122    -2.32342750
C      1.79863352    -3.89123553    -2.35623051
C      0.04349558    -0.17971955    -2.57665304
O      0.31634082     0.74526950    -3.29547276
H      1.06002245     1.89779570     0.17755423
H     -0.33581062     2.03922302    -0.89174327
H     -0.57330922     1.91058236     0.85885809
H      0.36618022    -0.42119927     0.82901061
H     -1.07348476    -0.29877409    -0.16317798
H      1.75837357    -0.06854197    -1.32804384
H      1.45314746    -2.31703553    -0.26096881
H     -0.07447448    -2.52845742    -1.13815212
H      2.37042762    -4.25082833    -1.48635438
H      0.83348521    -4.42163199    -2.37538863
H      2.35232350    -4.13056593    -3.26688930
H     -0.83128617    -0.83941117    -2.79553147
      22
Molecule      10207 -2054.82619197   CCCC(CC)C=O
C     -0.04474606     1.58937300     0.01551644
C     -0.02178049     0.05879998     0.01025587
C      0.71605419    -0.52087295    -1.20291669
C      0.74689703    -2.06210919    -1.24431052
C      1.35425780    -2.58111181    -2.56606106
C      1.23742957    -4.09757172    -2.74784398
C      1.57177466    -2.58273429    -0.08417423
O      1.19265108    -3.33444718     0.77616557
H      0.97017346     2.00158657     0.04017420
H     -0.53796219     1.98173270    -0.88095271
H     -0.58184081     1.97613152     0.88685560
H      0.44345922    -0.30432637     0.93546079
H     -1.04961015    -0.32604147     0.02238675
H      0.24347533    -0.15921920    -2.12503447
H      1.74726622    -0.13909330    -1.22420463
H     -0.26899127    -2.45807588    -1.12679191
H      0.85346278    -2.06921974    -3.39637634
H      2.40930760    -2.27855467    -2.61782570
H      1.68377111    -4.41293725    -3.69569834
H      1.74072449    -4.64323837    -1.94317468
H      0.18880754    -4.41328866    -2.74942592
H      2.62419305    -2.20211305    -0.08802627
      20
Molecule      10208 -1865.64338224   CCCC(CO)C=O
C     -0.08893564     1.51126737    -0.01290776
C      0.07706081    -0.00987954    -0.05440888
C      0.68713863    -0.57282683     1.23463389
C      0.82407064    -2.11260422     1.23910554
C      1.71306126    -2.58860840     2.38400750
O      1.76438451    -4.00505939     2.32155867
C     -0.55497902    -2.73451511     1.37425444
O     -1.22107347    -3.15381938     0.46479982
H      0.87275621     2.01295151     0.14365511
H     -0.51257011     1.88898797    -0.94833590
H     -0.75636289     1.81606939     0.80096434
H     -0.89229546    -0.48575108    -0.24099159
H      0.71615654    -0.28870380    -0.90171684
H      1.68156191    -0.13391764     1.39033503
H      0.08217862    -0.25903939     2.09779068
H      1.24789716    -2.45004017     0.28714496
H      2.71321839    -2.13974391     2.28553274
H      1.29260036    -2.24507290     3.34436816
H      2.26266081    -4.32888660     3.07767441
H     -0.94760159    -2.73199570     2.42046540
      20
Molecule      10209 -1861.99002211   CCCC(OC)C=O
C     -0.10059129     1.54211898    -0.22119488
C     -0.01468983     0.01849427    -0.10204041
C     -1.39097775    -0.63813186     0.05339072
C     -1.31399810    -2.16350467     0.20701703
O     -0.59687557    -2.45641755     1.38893799
C     -0.15580789    -3.79677257     1.46795120
C     -2.73015083    -2.72863960     0.28770921
O     -3.42161391    -2.97557569    -0.66505524
H      0.89298745     1.98644874    -0.33514964
H     -0.70107953     1.84146796    -1.08741152
H     -0.56193748     1.98370078     0.66906864
H      0.48071515    -0.39423148    -0.99079103
H      0.60646242    -0.25753910     0.75575776
H     -1.90286720    -0.22496785     0.93248521
H     -2.02072154    -0.42025040    -0.81691131
H     -0.81857689    -2.59767072    -0.67636255
H      0.37731350    -3.90538931     2.41502186
H     -0.99092741    -4.51336693     1.44965894
H      0.52653894    -4.04535404     0.64126463
H     -3.09050800    -2.85883283     1.33557355
      21
Molecule      10210 -1948.45894441   CCCN(CC)C=O
C     -0.08474295     1.55397192    -0.02840087
C     -0.07682919     0.02331232    -0.04667847
C      0.79307208    -0.53884554    -1.18005836
N      0.80892057    -1.99175696    -1.25152075
C     -0.31464519    -2.70043109    -1.86210137
C     -0.15851978    -2.87396180    -3.37558849
C      1.87073581    -2.71099666    -0.79488528
O      1.96481049    -3.92167435    -0.82671202
H      0.92520641     1.95590504     0.10954589
H     -0.47697044     1.96140668    -0.96689172
H     -0.70780145     1.93600569     0.78516259
H      0.29736848    -0.36613515     0.90751573
H     -1.10243077    -0.35039228    -0.15117892
H      0.45384453    -0.13705942    -2.14394554
H      1.82595178    -0.19562382    -1.04955965
H     -0.37327538    -3.67963895    -1.38167358
H     -1.23439537    -2.15384053    -1.62986701
H     -1.03003483    -3.39093294    -3.78962618
H     -0.06626987    -1.90946287    -3.88562174
H      0.73111813    -3.46916620    -3.59697668
H      2.66358263    -2.05756956    -0.37763690
      19
Molecule      10211 -1762.35030356   CCN(CCO)C=O
C      0.22556739     1.72445285    -0.10052808
C     -0.15142739     0.24069675    -0.07540031
N      0.53805254    -0.56010906    -1.08491575
C      1.97323299    -0.83607211    -0.91041964
C      2.35536129    -2.32770527    -0.85384011
O      2.58815595    -2.90363271    -2.11085393
C     -0.11100084    -0.95348085    -2.20322375
O      0.36500154    -1.61459242    -3.11466634
H      1.29669195     1.87054840     0.06862919
H     -0.02924897     2.17307489    -1.06528830
H     -0.31388940     2.26330546     0.68452359
H      0.05995631    -0.18764735     0.91158378
H     -1.22743256     0.12817362    -0.23995139
H      2.54179594    -0.37171149    -1.72464944
H      2.26783342    -0.35141992     0.02410992
H      3.29360407    -2.41166826    -0.29165755
H      1.58296209    -2.86490370    -0.27506837
H      1.84586832    -2.63426872    -2.67854783
H     -1.16210040    -0.61273660    -2.22547057
      20
Molecule      10212 -1865.45763943   CCOC(CC)C=O
C     -0.06457845     1.72732060    -0.21281621
C      0.14545930     0.23765119    -0.00741598
O      0.51774535    -0.33867641    -1.25063890
C      0.74938322    -1.73018424    -1.19397943
C      0.74752691    -2.28138097    -2.62786201
C     -0.59361216    -2.07668167    -3.33554181
C      2.10245220    -2.02225693    -0.54988136
O      2.40213885    -3.06730213    -0.03512803
H      0.85618063     2.20050659    -0.56528286
H     -0.84722096     1.90462163    -0.95585341
H     -0.36226454     2.20222170     0.72658786
H      0.92560684     0.05972335     0.75085109
H     -0.77599665    -0.24004203     0.36308313
H     -0.03041576    -2.24048906    -0.60573390
H      1.54827380    -1.78536531    -3.19021159
H      1.00212950    -3.34525592    -2.57502989
H     -0.55195513    -2.45481989    -4.36121632
H     -1.39864113    -2.60665005    -2.81477507
H     -0.85287543    -1.01599412    -3.36934628
H      2.82091188    -1.17285343    -0.63609959
      18
Molecule      10213 -1676.95630498   CCOC(CO)C=O
C      0.33119312     1.67100260     0.21495716
C     -0.00212953     0.19012279     0.22266767
O      0.87988208    -0.46579803     1.12447609
C      0.65838554    -1.85590691     1.25516785
C      1.90769570    -2.42962970     1.93643796
O      2.14892503    -1.79692463     3.17608496
C     -0.57766230    -2.14024828     2.11051673
O     -1.14378446    -3.20082133     2.12634995
H      1.36852215     1.82883483    -0.09338374
H     -0.32315250     2.20270729    -0.48177303
H      0.19887162     2.10116852     1.21170843
H     -1.04914578     0.03061882     0.52544927
H      0.11228695    -0.24285919    -0.78375456
H      0.52308277    -2.34260084     0.27682947
H      1.75430983    -3.49398894     2.13517305
H      2.75928504    -2.32056365     1.24805787
H      2.18605056    -0.85088640     2.99225969
H     -0.89807877    -1.28322240     2.74454266
      18
Molecule      10214 -1672.48718254   COC(CCO)C=O
C     -0.27819642     1.36186024     0.29844501
O      0.10737521     0.00114218     0.30176008
C      0.56322579    -0.46180278    -0.95396968
C      1.28834274    -1.79566678    -0.73716475
C      2.53326343    -1.65236942     0.14548520
O      3.21643387    -2.88350002     0.31139417
C     -0.61249286    -0.68268591    -1.90376592
O     -0.53011621    -0.68163392    -3.10325807
H      0.56419125     2.01765612     0.03263994
H     -1.10200775     1.55985757    -0.40354690
H     -0.61355786     1.60375794     1.30920937
H      1.25083785     0.26263681    -1.41955656
H      0.58902335    -2.50406404    -0.27285366
H      1.57502066    -2.20482523    -1.71083630
H      3.24966492    -0.97704376    -0.33588861
H      2.25512269    -1.20567635     1.10871877
H      2.66789055    -3.45476574     0.85813709
H     -1.57080922    -0.88804273    -1.37073935
      18
Molecule      10215 -1674.98969030   COCC(CO)C=O
C     -0.01093255     1.46991041     0.08325665
O      0.10300057     0.06744463    -0.00902263
C      0.64123563    -0.52098546     1.15379402
C      0.66626757    -2.04104379     0.95918720
C      1.44328684    -2.77055354     2.06751349
O      1.58404679    -4.14892390     1.81090140
C     -0.74497975    -2.57865533     0.81222393
O     -1.13142466    -3.62084482     1.29231734
H      0.96916174     1.94663399     0.23818776
H     -0.43248570     1.82485895    -0.85971962
H     -0.67502964     1.77129356     0.90809751
H      1.66456181    -0.15419882     1.33951091
H      0.03784665    -0.25114164     2.03834782
H      1.16397162    -2.23181576    -0.00359358
H      2.45478788    -2.35520076     2.13453009
H      0.94977943    -2.58526185     3.03602672
H      0.68352108    -4.49948314     1.78532104
H     -1.43025571    -1.94109194     0.21834950
      18
Molecule      10216 -1665.83432715   COCC(OC)C=O
C      0.01108868     0.82644262    -0.53309290
O     -0.37203887     0.16692418     0.66148395
C     -1.45835066    -0.72113478     0.53360257
C     -1.06437625    -2.12173481     0.03913174
O     -0.72161983    -2.05392219    -1.32978562
C     -0.66895169    -3.31796986    -1.96274779
C      0.10535636    -2.64449392     0.87799830
O     -0.02313766    -3.15339108     1.95943895
H      0.77216912     1.55955826    -0.25464230
H      0.42217868     0.13361590    -1.27520868
H     -0.84184811     1.35515712    -0.98478024
H     -1.88634166    -0.83457902     1.53497226
H     -2.23003014    -0.31854931    -0.13980688
H     -1.92543780    -2.79119694     0.19968485
H     -0.40321533    -3.14490949    -3.00769097
H      0.08484503    -3.97988927    -1.51139809
H     -1.64361724    -3.82649856    -1.91830666
H      1.10044585    -2.49492812     0.40240140
      18
Molecule      10217 -1676.58230934   OCCC(CO)C=O
O      0.00209493     1.36907021     0.11292973
C      0.07923465    -0.04958472     0.07887149
C     -1.33909769    -0.57346497    -0.12371753
C     -1.45761798    -2.09834877    -0.03714683
C     -2.91648360    -2.55522281     0.13553403
O     -2.91069158    -3.94711629     0.41343738
C     -0.84448770    -2.82110251    -1.22697612
O     -0.24287566    -2.28308061    -2.12405440
H      0.89730250     1.71769034     0.08036789
H      0.72213299    -0.39873446    -0.73811037
H      0.48762622    -0.44459989     1.02518041
H     -1.97689833    -0.11428289     0.64068341
H     -1.70135560    -0.22679578    -1.09733024
H     -0.92636902    -2.47460334     0.85178776
H     -3.37106122    -1.98428183     0.95886909
H     -3.48924609    -2.32854021    -0.77769566
H     -3.81855304    -4.26382237     0.40781887
H     -1.00550057    -3.91860233    -1.22209915
      24
Molecule      10218 -2170.70773810   CCC(CC)CCO
C      0.67330916     1.57033754    -0.01365637
C      0.38512539     0.06526079    -0.01573720
C      0.82687108    -0.67635197     1.26472908
C     -0.11142141    -0.35336239     2.44655920
C      0.46143294    -0.68840298     3.82750101
C      0.91017080    -2.19699946     1.02544367
C      2.14764871    -2.64598076     0.25664840
O      2.07350781    -4.05691296     0.10384613
H      1.74739192     1.76436263     0.08500594
H      0.33706490     2.03545022    -0.94578647
H      0.16891665     2.08703807     0.80891487
H     -0.68978422    -0.10628291    -0.16592098
H      0.88186724    -0.38070830    -0.88522992
H      1.83347580    -0.31606814     1.53106534
H     -0.36411745     0.71293482     2.42697538
H     -1.05883674    -0.88966637     2.29782708
H     -0.25219086    -0.43858747     4.61908157
H      0.70200207    -1.75139176     3.92915475
H      1.38020879    -0.12258825     4.01913300
H      0.90934818    -2.73671414     1.97845535
H      0.01857620    -2.53407800     0.48084402
H      2.19989907    -2.14785032    -0.72416042
H      3.05218605    -2.35430615     0.81612030
H      2.84651492    -4.34626444    -0.38931743
      24
Molecule      10219 -2167.05626050   CCC(CC)COC
C      0.25289005     2.12023569    -0.51923808
C     -0.01124734     0.62127935    -0.34569752
C      0.71369644    -0.27532498    -1.37287110
C      2.22796163    -0.36387503    -1.07964055
C      3.10862663    -0.73645790    -2.27792509
C      0.03507523    -1.64730670    -1.39059851
O      0.57101567    -2.46270368    -2.41204815
C     -0.02531898    -3.73518988    -2.46202110
H      1.31475312     2.36685806    -0.42155452
H     -0.07655236     2.46434987    -1.50586700
H     -0.28810772     2.70206857     0.23366999
H      0.27645212     0.31059575     0.66805279
H     -1.09298869     0.44949994    -0.41801966
H      0.57458911     0.16690904    -2.36998416
H      2.56825056     0.60133872    -0.68658452
H      2.38333354    -1.08651238    -0.26628436
H      4.16537932    -0.75694091    -1.99086322
H      2.83620318    -1.71335207    -2.67904656
H      2.99998635    -0.00169083    -3.08398965
H      0.16131336    -2.13848286    -0.40803817
H     -1.05073648    -1.52332291    -1.54790727
H      0.12445478    -4.29570824    -1.52515979
H     -1.10934008    -3.67062360    -2.64966580
H      0.44200783    -4.28653744    -3.28168538
      22
Molecule      10220 -1980.56044631   CCC(CCO)OC
C      0.57759764     1.12126807     0.32078753
C      0.12153963    -0.33102100     0.16759712
C     -1.40160921    -0.49548957     0.10912122
C     -1.80884399    -1.96105316    -0.07784268
C     -3.31517631    -2.17049828    -0.23544532
O     -3.65885709    -3.53237533    -0.44744022
O     -1.97355080    -0.00468551     1.32654195
C     -2.86984522     1.07373224     1.18122291
H      1.66846619     1.18726951     0.37502812
H      0.25078588     1.73487703    -0.52665037
H      0.16854214     1.55969850     1.23518989
H      0.55281458    -0.76742688    -0.74177466
H      0.49542860    -0.92651677     1.00988739
H     -1.79011566     0.09579148    -0.73554980
H     -1.30159540    -2.37424901    -0.95750665
H     -1.45455183    -2.52774797     0.79453100
H     -3.84093666    -1.75642849     0.63682252
H     -3.67874696    -1.63678013    -1.12136468
H     -3.41606738    -4.02039774     0.34582791
H     -2.39036161     1.95585059     0.73210246
H     -3.74511655     0.80836151     0.56896485
H     -3.21700102     1.33979121     2.18366482
      22
Molecule      10221 -1982.73037406   CCC(CO)CCO
C      0.80632748     1.78661363     0.37500206
C      0.37251539     0.32075652     0.25666714
C      0.83307930    -0.58883432     1.41342817
C      0.03458339    -0.30482450     2.68838020
O      0.64490263    -1.00421268     3.76508448
C      0.73747118    -2.08313120     1.05298519
C      1.86567738    -2.57807063     0.15657657
O      1.61993142    -3.94759570    -0.13306896
H      1.89751633     1.86985341     0.42913692
H      0.47241240     2.36416092    -0.49285637
H      0.39502418     2.27124450     1.26598125
H     -0.72190380     0.26353293     0.17369537
H      0.76023985    -0.08162351    -0.68594048
H      1.88210324    -0.35383461     1.64693848
H      0.01428329     0.77592379     2.89226793
H     -1.00857298    -0.63201180     2.54183101
H      0.08896894    -0.90479894     4.54288856
H      0.75183522    -2.67544156     1.97219234
H     -0.21926358    -2.28587972     0.55363620
H      1.91641141    -1.98573455    -0.77132962
H      2.82913114    -2.44813260     0.67646050
H      2.33629139    -4.26923826    -0.68788588
      22
Molecule      10222 -1982.42854200   CCC(CO)COC
C      0.07183836     1.53815848     0.13498055
C     -0.04186808     0.02404490    -0.07192445
C     -1.48799989    -0.50881140    -0.07761839
C     -2.23261065    -0.13852174    -1.37417120
O     -3.62936636    -0.32964512    -1.29957614
C     -1.46923073    -2.02392657     0.13459450
O     -2.79595127    -2.53142226     0.15860703
C     -2.85264817    -3.93324166     0.30010331
H      1.12043969     1.85109977     0.14933208
H     -0.42709587     2.10117224    -0.65937951
H     -0.37924679     1.83881258     1.08673947
H      0.45003910    -0.25839560    -1.01292728
H      0.52108340    -0.48197696     0.72305149
H     -2.04100026    -0.05821364     0.75747097
H     -2.08137876     0.92143336    -1.60321986
H     -1.78632022    -0.71048029    -2.20941804
H     -3.75677909    -1.21263665    -0.92834987
H     -0.90066748    -2.50995672    -0.67797082
H     -0.96252423    -2.27351005     1.08137032
H     -2.35543146    -4.44663381    -0.53697866
H     -2.37735417    -4.25996990     1.23724610
H     -3.90659472    -4.21947062     0.31848799
      22
Molecule      10223 -1976.99305498   CCC(COC)OC
C     -1.07544897     1.46597858     0.14010707
C     -1.24315245     0.01338722    -0.30971173
C      0.00249738    -0.54385236    -1.00714888
C     -0.18640109    -2.01730119    -1.36837116
O      1.04989130    -2.57695113    -1.76229446
C      0.94017125    -3.92411311    -2.15442785
O      0.23049969     0.25469192    -2.15826492
C      1.57075839     0.31809374    -2.60597821
H     -0.26805256     1.56112215     0.87510328
H     -0.83119035     2.10284492    -0.71315715
H     -1.99271016     1.84321228     0.60213038
H     -1.47808261    -0.62345735     0.55129591
H     -2.09021308    -0.06491358    -1.00292670
H      0.86814873    -0.46980108    -0.32750675
H     -0.58876443    -2.56616954    -0.49928154
H     -0.92450643    -2.09405871    -2.18394101
H      0.55960562    -4.55625951    -1.33613422
H      0.26948694    -4.04562897    -3.01965178
H      1.93968076    -4.26882251    -2.43057328
H      2.24326976     0.67123291    -1.80867881
H      1.93418458    -0.65191523    -2.96012348
H      1.59392342     1.04042417    -3.42675211
      26
Molecule      10224 -2360.06813302   CCCC(CC)CC
C     -1.91433352     1.52970986     1.55235212
C     -1.81573747     0.00280773     1.48466751
C     -1.43453544    -0.50934561     0.08979156
C     -1.33039546    -2.04376704    -0.03589220
C     -2.72875382    -2.69690907    -0.05934097
C     -2.73763856    -4.19967364     0.24119689
C     -0.50880916    -2.44665752    -1.27873549
C      1.00043235    -2.21384658    -1.15182015
H     -2.17501177     1.87025147     2.55949595
H     -0.96387245     2.00085135     1.27730287
H     -2.67927137     1.90798493     0.86489515
H     -1.06909673    -0.34758851     2.20976988
H     -2.77117840    -0.43310834     1.80120581
H     -2.16451835    -0.14318884    -0.64715166
H     -0.47684412    -0.05233626    -0.18877733
H     -0.79913454    -2.41917680     0.85308661
H     -3.37665613    -2.19615171     0.66912757
H     -3.18499270    -2.51304601    -1.04219827
H     -2.14016739    -4.76937601    -0.47756941
H     -2.33314754    -4.40223226     1.23933047
H     -3.75580879    -4.60054966     0.20894099
H     -0.67602264    -3.50780396    -1.49642677
H     -0.89653635    -1.89788486    -2.14842588
H      1.24435779    -1.16154705    -0.97436280
H      1.41815709    -2.79320243    -0.32067126
H      1.52287933    -2.51977860    -2.06391989
      24
Molecule      10225 -2171.49589000   CCCC(CC)CO
C     -0.57245623     1.08613075     1.04647953
C     -0.39095826    -0.38022974     0.64394945
C      0.49455734    -0.55306557    -0.59612743
C      0.68486535    -2.01650852    -1.04822418
C     -0.57862700    -2.56216759    -1.75236601
C     -0.74300877    -4.08596076    -1.72025575
C      1.93336489    -2.10304685    -1.93022368
O      2.20437211    -3.45762417    -2.26555172
H      0.39156257     1.56067308     1.26186041
H     -1.04993948     1.66078419     0.24487838
H     -1.19673645     1.18089978     1.94054540
H      0.05323453    -0.93737397     1.47928575
H     -1.37522901    -0.83135948     0.46960644
H      0.07555610     0.03037276    -1.42864979
H      1.47558424    -0.10745176    -0.38089814
H      0.87938670    -2.62812926    -0.15512999
H     -1.46349408    -2.10787887    -1.29086043
H     -0.57460276    -2.21195580    -2.79410355
H     -1.66752480    -4.38686706    -2.22472257
H      0.09820383    -4.58261399    -2.20501797
H     -0.79778869    -4.44944853    -0.68759356
H      1.77426864    -1.49693321    -2.83864594
H      2.78693766    -1.66219490    -1.39043950
H      2.96227059    -3.47396144    -2.85683827
      24
Molecule      10226 -2169.74388356   CCCC(CC)OC
C      1.08931135     1.00214091     0.68273687
C      0.64276387    -0.45975873     0.59398056
C     -0.87896873    -0.61561692     0.51709809
C     -1.35729456    -2.06755537     0.40461966
C     -2.88739482    -2.16452659     0.38802908
C     -3.41374694    -3.59932421     0.31617744
O     -0.84179426    -2.63991985    -0.80209493
C      0.01399473    -3.74582317    -0.62880994
H      2.17969209     1.08493420     0.73170528
H      0.75143701     1.57166812    -0.19025445
H      0.67842647     1.49120881     1.57336389
H      1.08965889    -0.92782088    -0.29011315
H      1.02280987    -1.01115990     1.46487092
H     -1.34269732    -0.16197027     1.40333314
H     -1.25916228    -0.06264857    -0.35221024
H     -0.97381427    -2.63814119     1.26581176
H     -3.27709587    -1.66539093     1.28403041
H     -3.25423831    -1.59334312    -0.47401555
H     -4.50755779    -3.61715724     0.28759210
H     -3.04578714    -4.09983652    -0.58374311
H     -3.09589926    -4.18631817     1.18567327
H      0.32306533    -4.07233971    -1.62604875
H      0.91486003    -3.48911525    -0.05155864
H     -0.48824649    -4.58631708    -0.12690113
      22
Molecule      10227 -1984.78735010   CCCC(CO)CO
C      2.15971690     1.60121043     0.78183590
C      2.15701579     0.06994894     0.80786360
C      0.79110203    -0.51303119     1.19128616
C      0.71480723    -2.04919318     1.20694771
C      1.42599800    -2.65561923     2.41682715
O      1.47845723    -4.06704841     2.24497508
C     -0.74481315    -2.53008222     1.15566209
O     -1.42779499    -2.11377919    -0.02004704
H      1.91223846     2.01433245     1.76617890
H      3.13895277     1.99544656     0.49237669
H      1.42080417     1.98496676     0.06968287
H      2.44507776    -0.31298977    -0.18020142
H      2.93048335    -0.27908323     1.50347377
H      0.49063993    -0.12634625     2.17663960
H      0.03732298    -0.15392467     0.48172713
H      1.22325258    -2.43942757     0.31159798
H      2.43861068    -2.23647565     2.50927913
H      0.87636259    -2.38758084     3.33527194
H      1.88678281    -4.45146575     3.02578711
H     -0.77603685    -3.62037180     1.27243278
H     -1.30504951    -2.09047263     1.99037604
H     -1.03387900    -2.58018543    -0.76418161
      22
Molecule      10228 -1983.75258698   CCCC(CO)OC
C     -0.00569600     1.58437942     0.05362879
C      0.03415541     0.05457204     0.01359696
C      0.64272960    -0.48959482    -1.28199669
C      0.70867015    -2.01583598    -1.33990081
C      1.32583621    -2.52986994    -2.64795395
O      2.67898056    -2.13466622    -2.76209192
O      1.52700824    -2.45385836    -0.24792816
C      1.24253043    -3.75558183     0.22043068
H      1.00148612     2.00781896    -0.02886401
H     -0.60115853     1.99019013    -0.77217712
H     -0.44352835     1.94775052     0.98868570
H      0.61236801    -0.32648342     0.86159611
H     -0.98392677    -0.34160837     0.13175564
H      0.05662532    -0.14456145    -2.14393223
H      1.65612066    -0.09640843    -1.42115058
H     -0.30513162    -2.43413549    -1.22730607
H      1.22685453    -3.62682488    -2.70016006
H      0.78805472    -2.11485242    -3.50727539
H      3.06532146    -2.29588588    -1.89154268
H      0.20546755    -3.83423545     0.57867802
H      1.40128823    -4.52670214    -0.54686809
H      1.91998303    -3.95209971     1.05530071
      24
Molecule      10229 -2173.20648081   CCOC(CC)CC
C      0.35475578     1.38465433    -0.37816553
C      0.47845542    -0.12887212    -0.31201413
O      0.47819783    -0.51365065     1.05030932
C      0.58769270    -1.91709468     1.30142288
C      1.86411822    -2.18552821     2.10772630
C      3.14815182    -1.76537268     1.38994241
C     -0.66592930    -2.39537936     2.04374976
C     -1.96410811    -2.18740099     1.26132232
H      1.19178352     1.86131197     0.14024310
H      0.35160451     1.72261693    -1.41893699
H     -0.57294476     1.71507518     0.09804467
H     -0.35876084    -0.60337660    -0.84853428
H      1.40655917    -0.45747301    -0.80661488
H      0.65594762    -2.45048519     0.33945893
H      1.78261755    -1.64929379     3.06156692
H      1.90294877    -3.25475524     2.35128173
H      4.02894191    -1.96298381     2.00867154
H      3.27657919    -2.31014374     0.44750050
H      3.13023058    -0.69574448     1.16323362
H     -0.54049954    -3.45777683     2.28786573
H     -0.72133195    -1.85839526     2.99904410
H     -2.83039874    -2.52974257     1.83574271
H     -2.10994264    -1.12805461     1.03266858
H     -1.95432834    -2.74091640     0.31528716
      22
Molecule      10230 -1987.15117827   CCOC(CC)CO
C      1.21520419     1.55529940    -0.24351178
C      1.40175416     0.05015010    -0.15146372
O      0.79859457    -0.54551443    -1.28932037
C      0.86865458    -1.97481295    -1.34172394
C     -0.33988347    -2.46782413    -2.13926376
C     -1.68125210    -2.07153874    -1.52006318
C      2.20244620    -2.37319653    -1.98934537
O      2.36495513    -1.74202493    -3.24463908
H      1.69791293     1.95117645    -1.14194220
H      0.15207634     1.80798847    -0.28742171
H      1.65486696     2.04705963     0.62929933
H      2.47284381    -0.19852027    -0.09678357
H      0.93164682    -0.34272707     0.76417490
H      0.82497912    -2.38167670    -0.31820204
H     -0.25688642    -2.07784014    -3.15907230
H     -0.26697146    -3.55953652    -2.21773921
H     -1.79725049    -2.49514133    -0.51554763
H     -1.76080573    -0.98483968    -1.43666840
H     -2.51626641    -2.43032557    -2.12930924
H      3.03432237    -2.12500696    -1.30965484
H      2.23282693    -3.45524122    -2.15797303
H      2.08277229    -0.82857658    -3.10553077
      20
Molecule      10231 -1800.45456105   CCOC(CO)CO
C      0.16929348     1.47447716    -0.17697326
C     -0.18573476     0.01579938    -0.41158629
O      0.89304456    -0.59120711    -1.10698491
C      0.83973206    -2.00292129    -1.25508232
C     -0.48527118    -2.52166767    -1.84233905
O     -0.87460364    -1.86419745    -3.02777009
C      2.03341443    -2.32002612    -2.15935488
O      1.92294737    -1.63047936    -3.40344862
H      1.08150559     1.56091660     0.42027510
H      0.33294049     1.98644689    -1.12983437
H     -0.64302527     1.98272729     0.35097440
H     -0.35004798    -0.49874498     0.54899335
H     -1.10814215    -0.06469924    -1.00122179
H      0.98869955    -2.49779141    -0.27834687
H     -0.37463359    -3.61103017    -1.98509813
H     -1.29880723    -2.38383742    -1.12223175
H     -0.08516950    -1.82620565    -3.58701323
H      2.96506918    -2.04379669    -1.64646374
H      2.07004142    -3.38885588    -2.38868057
H      1.80587261    -0.70222082    -3.16010557
      20
Molecule      10232 -1794.53589174   COC(CO)CCO
C     -0.17685052     1.32195913     0.07974630
O      0.02490952    -0.07660810     0.04901301
C      0.71606428    -0.60864925     1.18658357
C     -0.30203527    -0.85757259     2.30794280
O     -1.35878757    -1.68353240     1.86007489
C      1.41447396    -1.89162722     0.73838717
C      2.42633816    -1.67664796    -0.38813856
O      3.11586964    -2.86964011    -0.73204656
H      0.77962075     1.86293547     0.12671357
H     -0.69028982     1.59237174    -0.84623695
H     -0.79639414     1.64206953     0.92927375
H      1.46658545     0.12099875     1.53248004
H      0.18033850    -1.36736383     3.14862807
H     -0.68246579     0.10608582     2.68461158
H     -1.61224700    -1.32989871     0.99773267
H      1.92978924    -2.33246070     1.59938362
H      0.64811889    -2.61033519     0.42413284
H      1.92523172    -1.23279529    -1.25876060
H      3.20298698    -0.97290509    -0.06581640
H      2.46925247    -3.48755066    -1.08767243
      20
Molecule      10233 -1793.43900518   COCC(CO)CO
C     -0.00215436     1.37406184    -0.10379041
O      0.02364281    -0.03585123    -0.09062814
C     -1.26670692    -0.61733341     0.01524912
C     -1.14693550    -2.14040504    -0.03432528
C     -2.53230646    -2.76845861     0.12703106
O     -2.36503875    -4.16814732     0.28884807
C     -0.46689999    -2.62585791    -1.32750753
O      0.91536809    -2.34382013    -1.37589632
H      1.03110618     1.72000360    -0.17828001
H     -0.57378605     1.76199699    -0.96068849
H     -0.44755729     1.77467257     0.81926747
H     -1.74214430    -0.29325045     0.95608509
H     -1.90361006    -0.25872770    -0.81286857
H     -0.52897018    -2.46895311     0.81041816
H     -3.04156235    -2.32802789     0.99973298
H     -3.14900933    -2.54164471    -0.75899814
H     -3.23465231    -4.57789098     0.29632951
H     -0.57379622    -3.71163966    -1.39444762
H     -1.00238658    -2.18951452    -2.19221218
H      1.00928123    -1.41726990    -1.12026081
      20
Molecule      10234 -1789.93059974   COCC(CO)OC
C      0.19103600     1.10041969    -0.13986621
O      0.05388633    -0.29170922     0.02596397
C     -1.28091155    -0.73192402    -0.11327734
C     -1.34235847    -2.24602865     0.05272184
C     -2.78441912    -2.73314387     0.23032925
O     -2.84029007    -4.14036923     0.27963389
O     -0.85194221    -2.93932049    -1.08972068
C      0.55490457    -3.10781015    -1.14427084
H      1.24783835     1.34361063    -0.00704235
H     -0.12723546     1.42638344    -1.14242716
H     -0.39901002     1.65751076     0.60491404
H     -1.92148927    -0.25023979     0.64688082
H     -1.67920988    -0.46139679    -1.10480065
H     -0.75353734    -2.53168353     0.93775826
H     -3.19223887    -2.35328610     1.17248716
H     -3.40331375    -2.33274785    -0.59087178
H     -2.27364404    -4.43388495    -0.44579717
H      0.92756518    -3.63336233    -0.25248607
H      0.76471554    -3.71720424    -2.02717099
H      1.07416710    -2.14813795    -1.22559793
      20
Molecule      10235 -1795.85617166   OCCC(CO)CO
O     -1.89696139     1.40252764     1.58251919
C     -1.79986345    -0.01164317     1.52276198
C     -1.47214389    -0.51991463     0.11712864
C     -1.38975303    -2.04987062    -0.00877646
C     -2.77210039    -2.70406444    -0.03365826
O     -2.59892734    -4.11265175     0.05321196
C     -0.58532305    -2.45775393    -1.25456169
O      0.75567321    -1.98635930    -1.22735140
H     -1.05573621     1.76419758     1.28502330
H     -1.05028398    -0.39185940     2.23708399
H     -2.77429610    -0.38141453     1.85905018
H     -2.21622656    -0.12120931    -0.58522314
H     -0.50053827    -0.11012746    -0.18575553
H     -0.86298075    -2.45426073     0.86955716
H     -3.38242782    -2.33266841     0.80288771
H     -3.29153186    -2.42306965    -0.96536005
H     -3.46325664    -4.52860241    -0.01147282
H     -0.62615599    -3.54693051    -1.37560689
H     -1.03747232    -2.00632148    -2.14630772
H      1.22359006    -2.48026178    -0.54653792
      14
Molecule      10236 -1489.69053667   CC(=O)C(C#C)C#C
C     -0.26574314     1.46340420    -0.04136805
C      0.05251868    -0.00942820     0.10262455
O      0.30948635    -0.53711483     1.14878627
C      0.05394615    -0.81960406    -1.24566179
C      0.60157609    -2.16290255    -1.08372517
C      1.06570383    -3.26226189    -0.96108876
C     -1.30020576    -0.83290795    -1.80589139
C     -2.42005473    -0.82581275    -2.24018027
H      0.56030540     1.96398015    -0.56102717
H     -1.16546694     1.61106878    -0.64422378
H     -0.38936230     1.90869584     0.94596592
H      0.69936884    -0.25176738    -1.93403548
H      1.47125307    -4.23662314    -0.84285444
H     -3.40702473    -0.83536430    -2.63267883
      13
Molecule      10237 -1406.90760499   CC(=O)C(C#C)C#N
C     -0.88897070     0.37864917     0.66272229
C      0.37025446     0.17575474    -0.13982899
O      1.41930539     0.71478935     0.07663089
C      0.28117086    -0.84681178    -1.34325740
C      0.13480652    -2.20529501    -0.82861916
C      0.03252069    -3.30521362    -0.35888601
C     -0.80612380    -0.48190840    -2.25817102
N     -1.66185654    -0.15379798    -2.96152328
H     -1.65227001     0.85243757     0.03597278
H     -1.29162984    -0.58628873     0.98499571
H     -0.67541153     1.00987041     1.52506075
H      1.23461997    -0.74328820    -1.87294435
H     -0.05791626    -4.28646955     0.03895368
      12
Molecule      10238 -1320.56167455   CC(=O)C(C#N)C#N
C      0.78643200     0.38919106     0.73070483
C     -0.39781336     0.18009084    -0.17295022
O     -1.43835322     0.76766848    -0.11215657
C     -0.23340944    -0.92605915    -1.30563036
C      0.84811761    -0.56179712    -2.22294951
N      1.69713876    -0.22231497    -2.92838770
C     -0.01582537    -2.24368517    -0.70529668
N      0.13513112    -3.26327565    -0.18435830
H      1.03795827    -0.54637638     1.24138538
H      1.66188304     0.67861555     0.13976491
H      0.55440139     1.16406694     1.46076000
H     -1.18427439    -0.92727992    -1.84824699
      13
Molecule      10239 -1366.74888150   NC(=[NH2+])[C-](C#C)C#N
N      0.03467033     1.34544114     0.15224727
C      0.00085845    -0.01190886    -0.00069888
N      1.21388079    -0.62293250    -0.15777269
H      1.19994717    -1.63313696    -0.13503363
H      1.99328479    -0.20721134     0.32991633
C     -1.19548089    -0.71430953     0.00142356
C     -2.43568117    -0.03205443     0.01252872
C     -3.47347303     0.58405990     0.02513875
C     -1.14073143    -2.13087570    -0.00094580
N     -1.02653543    -3.28711000    -0.00769289
H      0.76964361     1.83639139    -0.33440411
H     -0.86918570     1.79625215     0.11687198
H     -4.39974203     1.10240099     0.03852934
      12
Molecule      10240 -1283.93833941   NC(=[NH2+])[C-](C#N)C#N
N      0.01790296     1.34280980    -0.12415234
C     -0.00636100    -0.00933898     0.00174430
N      1.19503027    -0.63181991     0.11939062
H      1.18853276    -1.64122368     0.09082016
H      2.00039878    -0.19060517    -0.29545407
C     -1.20440992    -0.72251022     0.00981548
C     -2.42760485    -0.01333522     0.03712776
N     -3.38728230     0.64047004     0.05470463
C     -1.16440861    -2.13598473    -0.00954222
N     -1.04735820    -3.29136743    -0.02143864
H      0.79370575     1.84288042     0.28013075
H     -0.87226054     1.81836098    -0.08939506
      13
Molecule      10241 -1386.04354266   NC(=O)C(C#C)C#C
N      0.82031877     0.14671189     0.73804514
C     -0.17669066     0.22727561    -0.17427564
O     -0.26805906     1.07781311    -1.02897502
C     -1.29193416    -0.86667598    -0.02393108
C     -0.80463615    -2.13599067     0.51804783
C     -0.37529522    -3.16603467     0.96404101
C     -2.38841441    -0.31772127     0.77760003
C     -3.27874548     0.14605601     1.43551179
H      1.57182896     0.81419536     0.68419180
H      0.89933039    -0.64338867     1.35569843
H     -1.64591037    -1.02112659    -1.05029197
H     -0.01384200    -4.08798076     1.34878217
H     -4.07017672     0.55544410     2.01337608
      14
Molecule      10242 -1468.49452183   CC(=O)C(C=O)C#C
C      0.03988457     1.48610146    -0.16348772
C     -0.09342420    -0.00551778     0.03483139
O     -0.13758394    -0.54712261     1.10565523
C     -0.15227149    -0.83193248    -1.29593514
C      1.30146652    -0.96027868    -1.79888396
O      1.89097736    -0.06613599    -2.34234072
C     -0.77089787    -2.13272803    -1.13164850
C     -1.24615153    -3.22939591    -1.01590753
H      0.78892352     1.70539959    -0.93020360
H     -0.91622268     1.88452263    -0.52428887
H      0.29495606     1.96577960     0.78188465
H     -0.67980783    -0.22328441    -2.03914887
H      1.76640510    -1.94497100    -1.59304396
H     -1.68291672    -4.19098737    -0.90254501
      13
Molecule      10243 -1364.77348170   NC(=O)C(C=O)C#C
N     -0.26392449     1.34370499     0.04719566
C      0.02687762     0.01590321     0.00947737
O      1.13978780    -0.45191181     0.02271152
C     -1.25324534    -0.89182993     0.03442996
C     -2.25683146    -0.51721255    -1.06752483
O     -2.68581366     0.59824515    -1.22599235
C     -0.93426851    -2.30737914     0.00113934
C     -0.73250466    -3.48856959    -0.06765764
H      0.51021348     1.97688563    -0.07998731
H     -1.18954375     1.65074899    -0.21902266
H     -1.75947696    -0.64010751     0.97817125
H     -2.57126068    -1.35973954    -1.71323237
H     -0.52609941    -4.52966768    -0.11189855
      15
Molecule      10244 -1463.44181558   CC(=N)N(C=N)C=O
C      0.04917676     1.43470684    -0.17548799
C     -0.24352483    -0.04181230    -0.11688917
N     -0.69236195    -0.68404435     0.88356177
N      0.07346497    -0.82073535    -1.27474707
C     -0.07722395    -0.38510707    -2.59646249
N     -0.59661584     0.73003439    -2.90794924
C      0.52537197    -2.14131390    -1.08070011
O      0.77649917    -2.90340525    -1.97971324
H      1.03791623     1.62185179    -0.60434464
H     -0.67127550     1.94297841    -0.81762944
H      0.00833667     1.84905176     0.83436487
H     -0.80797988    -0.06104702     1.68209486
H      0.29031139    -1.14621160    -3.28585169
H     -0.60717676     0.83239746    -3.92121529
H      0.62972336    -2.37462340    -0.01399963
      14
Molecule      10245 -1402.24897469   CC(=N)N(C=O)C=O
C     -0.19016304     1.47943244     0.01268008
C      0.07347972    -0.01095098     0.02514847
N      0.29256341    -0.71084134     1.06332909
N      0.04254794    -0.68913296    -1.22681499
C      0.25968317     0.00321200    -2.43608933
O      0.13786178    -0.45569433    -3.53550985
C     -0.21850688    -2.09800145    -1.20781205
O     -0.08934676    -2.82571128    -2.14668549
H      0.67232922     2.03954281    -0.36339058
H     -1.05117029     1.73753228    -0.61024947
H     -0.38042227     1.81472373     1.03386250
H      0.22615623    -0.14072054     1.90451316
H      0.57114115     1.04567104    -2.25790106
H     -0.55388953    -2.40755315    -0.20906893
      15
Molecule      10246 -1457.21566663   CC(=O)N(C=N)C=N
C     -0.82305712     1.01672222     0.45938419
C      0.33682271     0.18822917    -0.00295575
O      1.41241408     0.11209248     0.50127824
N      0.04780086    -0.60164396    -1.23110257
C     -0.48412048    -1.86810225    -1.09657465
N     -0.80025395    -2.33255449     0.04373038
C      0.29030050    -0.02729436    -2.46252208
N      0.67651182     1.17968931    -2.56231219
H     -1.10598887     1.70941304    -0.33940285
H     -1.67250876     0.35721719     0.66279244
H     -0.54975728     1.56875453     1.35863418
H     -0.59453887    -2.38255358    -2.05891554
H     -1.17006018    -3.27603879    -0.04011543
H      0.10587776    -0.71927162    -3.29324602
H      0.81190549     1.43655811    -3.53680963
      14
Molecule      10247 -1404.71571442   CC(=O)N(C=N)C=O
C      0.05012453     1.48794711     0.04628509
C      0.00774860    -0.02733005     0.00186612
O     -0.05005916    -0.68452863     1.01485178
N      0.03509471    -0.67077890    -1.26421764
C     -0.08598883    -2.09215735    -1.24262452
N      0.29549578    -2.81346422    -2.20513216
C      0.09608357     0.06127096    -2.47151255
O     -0.04164620    -0.39112427    -3.57098760
H      0.97943857     1.87984199    -0.37792378
H     -0.78530418     1.94007041    -0.49539331
H     -0.00614788     1.77028259     1.09702227
H     -0.51607181    -2.42711703    -0.29964938
H      0.10595352    -3.79258751    -1.98950707
H      0.27991811     1.13047253    -2.28812691
      13
Molecule      10248 -1350.36335425   CC(=O)N(C=O)C=O
C      0.02362969     1.52744382     0.00954228
C      0.04662709     0.01141192     0.00168533
O      1.08580952    -0.60111757    -0.01117404
N     -1.20104994    -0.68655661     0.00994981
C     -1.13351686    -2.12155268     0.00178211
O     -2.08274932    -2.84674549     0.00629718
C     -2.44235344    -0.00248516     0.02553308
O     -3.52071066    -0.51957013     0.03330819
H      1.06265644     1.85484841     0.00110033
H     -0.48873282     1.93127013    -0.86849379
H     -0.47148984     1.92231339     0.90144074
H     -0.08633457    -2.44853383    -0.01010997
H     -2.30717367     1.08971829     0.02964374
      14
Molecule      10251 -1363.45947687   NC(=O)N(C=N)C=N
N      0.03245996     1.49081997    -0.27622045
C      0.25179681     0.16519211    -0.26154746
O      1.30568185    -0.37737005    -0.52698448
N     -0.89972558    -0.63146382     0.10862641
C     -0.69110851    -2.02596028     0.13047778
N     -1.61680807    -2.83658568     0.43796412
C     -2.16708192    -0.15930031     0.43802531
N     -2.49005138     1.07387283     0.45772749
H      0.81427941     2.06950207    -0.52987436
H     -0.88652104     1.86066556    -0.03899449
H      0.33433106    -2.26396710    -0.14462043
H     -1.27081955    -3.79253202     0.39565312
H     -2.83202819    -0.99024790     0.67311881
H     -3.46469553     1.18080403     0.72579669
      13
Molecule      10252 -1309.73776372   NC(=O)N(C=N)C=O
N      1.00046189    -0.87258656    -0.35018780
C     -0.03174823    -0.03645862    -0.15512999
O      0.03700375     1.17166533    -0.07569414
N     -1.32171809    -0.69558277    -0.03587404
C     -1.57751897    -2.06546220    -0.10227495
N     -0.68136814    -2.95073498    -0.28241110
C     -2.43693730     0.14835415     0.17018533
O     -3.56487744    -0.25842580     0.28689562
H      1.90923978    -0.45096752    -0.43714117
H      0.84444244    -1.87723042    -0.40357571
H     -2.64396358    -2.25604925     0.02206127
H     -1.09308197    -3.88024061    -0.29645596
H     -2.13391768     1.19996214     0.20741746
      12
Molecule      10253 -1242.52396947   NC(=O)N(C=O)C=O
N     -0.02451213     1.35205223     0.12059501
C      0.03600899    -0.00128717    -0.07883187
O      1.03882512    -0.58698350    -0.41351833
N     -1.20614191    -0.68647657     0.12049251
C     -1.10896605    -2.08680719     0.38755279
O     -2.04167270    -2.82437884     0.50332480
C     -2.44695054    -0.03243024    -0.07684805
O     -3.52056562    -0.48612035     0.19143305
H      0.86950700     1.81525837     0.06155015
H     -0.68901642     1.74841164     0.76494909
H     -0.05296930    -2.38177048     0.46542186
H     -2.30149051     0.96025993    -0.53790088
      18
Molecule      10254 -1794.37964188   CC(C)C(C#C)C#C
C      0.00373217     1.55632894     0.01815341
C      0.03085406     0.02444240     0.03126855
C      0.77296301    -0.50366100     1.26332200
C     -1.42343570    -0.55726442    -0.03260665
C     -2.16522996    -0.06531409    -1.19943768
C     -2.76544455     0.34022007    -2.15776022
C     -1.43348619    -2.02468931    -0.01444208
C     -1.43360706    -3.22590400    -0.00099985
H      1.02333160     1.95355419     0.02855708
H     -0.50592197     1.94306745    -0.86727509
H     -0.51226139     1.94574669     0.90429354
H      0.54664736    -0.32777565    -0.87006022
H      0.28008394    -0.17591697     2.18678963
H      0.81522981    -1.59519627     1.27148371
H      1.79765706    -0.12007817     1.28186816
H     -1.94489694    -0.20526889     0.87143595
H     -3.30317125     0.69220411    -3.00306767
H     -1.44340235    -4.28769313     0.00876209
      17
Molecule      10255 -1711.91422999   CC(C)C(C#C)C#N
C     -0.04995166     1.55544656     0.02169379
C     -0.03574123     0.02360040     0.01315349
C     -1.45755994    -0.54821508     0.03087084
C      0.75989063    -0.50439813    -1.22928188
C      2.13680580    -0.00829655    -1.27899682
C      3.26373832     0.40419591    -1.30893416
C      0.76043108    -1.97662363    -1.27401310
N      0.74341711    -3.13136933    -1.29886664
H      0.96110189     1.96901145     0.02489622
H     -0.57653428     1.94734597    -0.85672080
H     -0.57239496     1.92023043     0.91078233
H      0.50129504    -0.33053346     0.90073326
H     -2.02098295    -0.22602696    -0.85307586
H     -1.45866136    -1.64097413     0.05445741
H     -1.99469009    -0.18990063     0.91375256
H      0.22913249    -0.15943853    -2.12897117
H      4.26294297     0.76350210    -1.34192669
      16
Molecule      10256 -1627.20170669   CC(C)C(C#N)C#N
C     -0.02688598     1.55199607     0.00043389
C      0.00946381     0.02071397    -0.03324527
C      0.72078879    -0.50142591    -1.28571110
C      0.70747611    -0.53330019     1.25709961
C      0.05437095    -0.05455618     2.48377463
N     -0.46479963     0.34940249     3.43259985
C      0.76314670    -2.00208355     1.26421036
N      0.81073110    -3.15535457     1.23791184
H      0.98689949     1.96920636     0.00082781
H     -0.54029124     1.92991811    -0.88793380
H     -0.55236909     1.92985267     0.88111272
H     -1.01766272    -0.36114197    -0.02067048
H      1.75764014    -0.14756411    -1.32503975
H      0.73059222    -1.59358118    -1.32574727
H      0.21138700    -0.13460567    -2.18100991
H      1.74255996    -0.16386516     1.26871942
      16
Molecule      10257 -1610.16984468   CC(O)C(C#C)C#C
C      0.05200499     1.53173677     0.09548986
C      0.01589595     0.01551150    -0.01014104
O      0.69258361    -0.50325483     1.11431685
C     -1.45634032    -0.53406852    -0.04553743
C     -2.19004706    -0.06359968    -1.22085864
C     -2.76765600     0.33656719    -2.19501127
C     -1.43359649    -1.99881219     0.02224126
C     -1.34638129    -3.19562181     0.09515099
H      1.08998623     1.87282505     0.11521854
H     -0.45735638     1.99309554    -0.75310480
H     -0.43120672     1.85826617     1.02204810
H      0.49860756    -0.30600218    -0.94565352
H      0.63926316    -1.46606200     1.06905233
H     -1.94722273    -0.15441703     0.86193150
H     -3.28863303     0.68595221    -3.05202888
H     -1.30529093    -4.25574152     0.14998597
      15
Molecule      10258 -1524.66352191   CC(O)C(C#C)C#N
C     -0.06650475     1.56513489    -0.04362659
C      0.00329152     0.04083070    -0.03918564
O      0.78822882    -0.45473368    -1.10995519
C      0.70443157    -0.50995947     1.23666946
C      0.07293127    -0.05455943     2.47453091
C     -0.45011558     0.32388050     3.48627222
C      0.75464472    -1.98144780     1.19704756
N      0.78577923    -3.13542402     1.18298256
H      0.93999590     1.99293140     0.00103641
H     -0.54195161     1.91007634    -0.96759219
H     -0.65087700     1.93994614     0.79995954
H     -1.01182601    -0.38077046    -0.06668894
H      0.32697201    -0.27694734    -1.93512058
H      1.74132746    -0.14799835     1.19878850
H     -0.90926318     0.65237806     4.38628154
      16
Molecule      10259 -1575.75722540   CN(C)C(C#C)C#N
C      0.03432293     1.47419713     0.01821168
N      0.02545055     0.01503116     0.02213977
C      0.69555294    -0.51131629     1.20754735
C     -1.33816213    -0.51684854    -0.10664198
C     -2.03168391    -0.01848465    -1.30022771
C     -2.63272485     0.37628514    -2.26066939
C     -1.31367848    -1.99563090    -0.15640993
N     -1.31748234    -3.14997250    -0.17451890
H      1.07145428     1.81678710     0.05794835
H     -0.41920704     1.85149018    -0.89968214
H     -0.50402936     1.91073996     0.88064845
H      0.19524666    -0.21908222     2.15018468
H      0.74337473    -1.60168445     1.16496149
H      1.71783973    -0.12596547     1.23257606
H     -1.95713915    -0.25123464     0.77738882
H     -3.15733133     0.72281136    -3.11728850
      15
Molecule      10260 -1492.55699993   CN(C)C(C#N)C#N
C      0.06749081     1.49154621    -0.03570598
N     -0.00709717     0.03332890     0.03666880
C      0.70893953    -0.51457180     1.18512291
C     -1.35733504    -0.49271046    -0.06846049
C     -2.27519592    -0.03389339     1.01479980
N     -2.90466773     0.33966774     1.90853049
C     -1.94694523    -0.18926255    -1.38636017
N     -2.40147825     0.03232883    -2.42358008
H      1.11967140     1.78223450    -0.08349283
H     -0.42423255     1.84284607    -0.94645085
H     -0.39452036     1.99113388     0.83143690
H      0.28937766    -0.19748130     2.15445502
H      0.69844667    -1.60816795     1.14213263
H      1.74913651    -0.18337363     1.13716789
H     -1.29790747    -1.58612080     0.01112703
      18
Molecule      10261 -1771.33498414   CC(C)C(C=O)C#C
C     -0.03079569     1.57173924     0.03874470
C      0.01022629     0.03797204     0.04256654
C      0.80608027    -0.48897617     1.24222627
C     -1.43544540    -0.55483159     0.02622297
C     -2.17711625    -0.09438375    -1.23382329
O     -3.09203155     0.68321083    -1.23942491
C     -1.44866859    -2.01346929     0.03579357
C     -1.47991441    -3.21428572    -0.02314780
H      0.98518064     1.97732714     0.01964366
H     -0.56966576     1.97304148    -0.82402909
H     -0.52464727     1.95045888     0.94091686
H      0.50660689    -0.30461929    -0.87547624
H      0.34626935    -0.16996203     2.18486520
H      0.85584112    -1.58041648     1.24211713
H      1.82813848    -0.09791398     1.22164361
H     -1.99049541    -0.16203241     0.88682322
H     -1.78185069    -0.54558560    -2.17135681
H     -1.50919866    -4.27573961    -0.04911934
      17
Molecule      10262 -1688.00360918   CC(C)C(C=O)C#N
C     -0.04249586     1.57185795     0.06392626
C     -0.00138004     0.03876238     0.03453877
C      0.79847053    -0.51631878     1.21952607
C     -1.45380583    -0.54674300     0.01464695
C     -2.18805525    -0.10034717    -1.25788022
O     -3.00838566     0.77425296    -1.27728211
C     -1.45137908    -2.00835407     0.06066277
N     -1.45570831    -3.16437567     0.05762255
H      0.97553820     1.97091418     0.03967023
H     -0.59091916     1.99395141    -0.78180812
H     -0.52045853     1.93100820     0.98221282
H      0.48730066    -0.28599205    -0.89368524
H      0.86326594    -1.60695039     1.19234443
H      1.81606027    -0.11479975     1.20443999
H      0.33910629    -0.22538928     2.17103456
H     -2.01232871    -0.15625420     0.87246466
H     -1.87156635    -0.63767476    -2.17767626
      16
Molecule      10263 -1586.52654291   CC(O)C(C=O)C#C
C      0.06838917     1.53929147     0.16546045
C      0.01982536     0.02120792     0.01334996
O     -1.29639697    -0.48915796     0.12063550
C      0.68331620    -0.46423411    -1.32058215
C      0.78261972    -1.99688675    -1.27330950
O      1.69039884    -2.56540620    -0.73027589
C     -0.07997982    -0.02072095    -2.47868862
C     -0.76276734     0.30697398    -3.41356903
H      1.10089039     1.90200030     0.19064148
H     -0.44512122     2.03051480    -0.66784504
H     -0.42564089     1.82709317     1.09710125
H      0.58085819    -0.45083361     0.82630187
H     -1.81095566    -0.11369949    -0.60508864
H      1.70910248    -0.08000782    -1.35260039
H     -0.05594708    -2.54072884    -1.75338966
H     -1.33496549     0.60539438    -4.25759211
      15
Molecule      10264 -1500.44228391   CC(O)C(C=O)C#N
C      0.10140241     1.57325102    -0.01750424
C     -0.05316019     0.05673610     0.04752535
O      0.30471404    -0.57059639    -1.16327680
C      0.76634747    -0.55216712     1.24717477
C      0.14620787    -0.13417944     2.58800628
O      0.43468248     0.88532212     3.15218827
C      0.81984235    -2.00940980     1.16227192
N      0.84784145    -3.16434373     1.15524869
H      1.14651799     1.84389944    -0.21259129
H     -0.51282908     1.96488418    -0.83185407
H     -0.19399722     2.05629205     0.91634614
H     -1.10579196    -0.20859945     0.19721465
H      1.17902522    -0.25910591    -1.42484602
H      1.78311945    -0.14407072     1.21133360
H     -0.62036399    -0.83310752     2.98266326
      17
Molecule      10265 -1638.32870460   CN(C)C(C=O)C#C
C     -0.07569323     1.54223167    -0.09203270
N      0.04952094     0.13124714     0.25039357
C      0.75688440    -0.06444963     1.51246546
C     -1.22244020    -0.58810140     0.18723304
C     -0.92858988    -2.09529658     0.07460208
O     -1.56942814    -2.97280073     0.57955983
C     -2.19199036    -0.26473774     1.23817331
C     -2.94937960     0.04370513     2.11883674
H      0.92193445     1.98952290    -0.13645208
H     -0.53743409     1.64402108    -1.07920415
H     -0.67822536     2.11541319     0.63291182
H      0.24167138     0.38966797     2.37471930
H      0.87504894    -1.13374687     1.71525155
H      1.75504644     0.37573879     1.43273564
H     -1.67019200    -0.33966059    -0.78945578
H     -0.04132234    -2.28662344    -0.56819929
H     -3.63159600     0.29792639     2.89231822
      16
Molecule      10266 -1555.08643599   CN(C)C(C=O)C#N
C      0.13343318     1.48406024    -0.00207782
N      0.06709951     0.02898687     0.08972115
C      0.77038029    -0.48546359     1.26356676
C     -1.27953027    -0.49558824    -0.04785545
C     -1.22601882    -1.99114597    -0.41298621
O     -1.98763023    -2.82529409    -0.01678854
C     -2.16853765    -0.23642795     1.10587337
N     -2.79951748     0.02572813     2.03754665
H      1.18289546     1.79116415    -0.01849032
H     -0.33262841     1.81737469    -0.93438262
H     -0.36261246     1.99653759     0.83887283
H      0.33992096    -0.13320494     2.21499990
H      0.74906656    -1.57983280     1.26543850
H      1.81562506    -0.16889638     1.21653235
H     -1.73317568    -0.01297099    -0.92712289
H     -0.39624315    -2.20585027    -1.11919098
      18
Molecule      10267 -1744.47569634   CC(C)C(C=O)C=O
C      0.00655511     1.55015165     0.00432441
C     -0.00856822     0.01559919     0.04094108
C      0.77617229    -0.51050016     1.25082184
C     -1.47038051    -0.52997690     0.04163167
C     -2.20719946    -0.03684850    -1.19519593
O     -3.19599223     0.64623815    -1.17652052
C     -1.45471047    -2.05156996     0.02428778
O     -1.92752660    -2.75120418     0.87963702
H      1.03668508     1.91890357    -0.01515966
H     -0.51043867     1.95006958    -0.87284715
H     -0.48146756     1.96483460     0.89307279
H      0.47789632    -0.35562371    -0.87308369
H      1.80418875    -0.13608710     1.22801948
H      0.31752903    -0.17474822     2.18726078
H      0.81679381    -1.60335798     1.27656881
H     -2.01346177    -0.19526505     0.92971130
H     -1.74491780    -0.35458053    -2.15917009
H     -0.94642046    -2.49293247    -0.86495255
      18
Molecule      10268 -1707.26375732   CC(C)N(C=N)C=O
C     -0.36038131     1.61594800     0.01442757
C     -0.25020437     0.08782111    -0.03687066
C      0.81964094    -0.46598023     0.91111405
N     -1.56380403    -0.55802120     0.19227275
C     -2.15418319    -1.32487357    -0.81153905
N     -1.59812001    -1.49634185    -1.94166030
C     -2.23047340    -0.41803850     1.39486122
O     -3.30297012    -0.91097698     1.66269664
H      0.59564395     2.06517520    -0.27097589
H     -1.12595167     1.97353741    -0.67951948
H     -0.60875780     1.97885018     1.01731076
H      0.00723539    -0.20513461    -1.05584352
H      0.62524651    -0.19829109     1.95500873
H      0.87440626    -1.55572863     0.84054417
H      1.79844835    -0.05695421     0.64301259
H     -3.11372886    -1.72873562    -0.48643484
H     -2.18311705    -2.08270535    -2.53338522
H     -1.66946184     0.20746617     2.10996758
      17
Molecule      10269 -1646.19139824   CC(C)N(C=O)C=O
C     -0.00851180     1.54807311    -0.01809768
C     -0.03888386     0.01662235     0.06206956
C      0.76879959    -0.53243109     1.24481233
N     -1.42304819    -0.51202888     0.04311400
C     -1.81546199    -1.31502402    -1.03855491
O     -2.88940075    -1.81881647    -1.20768094
C     -2.28631818    -0.19376236     1.09884104
O     -3.42720287    -0.54545996     1.22100464
H      1.02342036     1.89418735    -0.12878521
H     -0.58524999     1.90514951    -0.87566263
H     -0.41709128     2.01181746     0.88500135
H      0.41752998    -0.36972602    -0.85529141
H      0.39404320    -0.15910500     2.20281306
H      0.73366850    -1.62504679     1.26725776
H      1.81449003    -0.22315113     1.15644442
H     -0.97410731    -1.43375772    -1.75196062
H     -1.77878217     0.44807781     1.84296579
      16
Molecule      10270 -1557.66110734   CC(O)C(C=O)C=O
C     -0.03998754     1.49170411    -0.16434580
C     -0.06660911    -0.00936186     0.10369248
O      0.54632235    -0.35198674     1.34050910
C     -1.52424924    -0.59807502     0.02699959
C     -1.43145735    -2.10488988    -0.11092814
O     -1.68269290    -2.70433966    -1.12381794
C     -2.29191989    -0.19246296     1.27403819
O     -2.78866820     0.89466147     1.43097410
H      0.98439003     1.86007531    -0.05646459
H     -0.38274558     1.71286694    -1.17909582
H     -0.69199559     2.02925828     0.53143713
H      0.52397997    -0.52358521    -0.66302844
H      0.33862145     0.33756547     1.98065520
H     -2.02076962    -0.18864658    -0.85737092
H     -1.07355122    -2.63269084     0.80061217
H     -2.35331785    -0.96358309     2.07307775
      17
Molecule      10271 -1614.01647773   CN(C)C(C=O)C=O
C      0.16253828     1.48469322    -0.00990819
N      0.07729511     0.03421177     0.10872983
C      0.88156912    -0.48962716     1.21034174
C     -1.26142737    -0.50245277     0.02602351
C     -1.24222601    -1.95943288    -0.45393140
O     -2.19216438    -2.69575306    -0.41577676
C     -2.17333626    -0.34938158     1.25180104
O     -1.92562829     0.37919613     2.17735402
H      1.21249784     1.77086207    -0.13238055
H     -0.37807255     1.81318816    -0.90399965
H     -0.24279532     2.02130931     0.86048966
H      0.58843242    -0.09863525     2.19477813
H      0.80796099    -1.58219531     1.24079736
H      1.93197420    -0.23664716     1.03373065
H     -1.79626597     0.02535888    -0.78309325
H     -0.25999738    -2.26541107    -0.87479084
H     -3.09173003    -0.97173163     1.21713930
      17
Molecule      10272 -1626.45497042   CN=C(C#N)N(C)C
C      0.06322115     1.44673883    -0.09567310
N      0.12471350     0.00259689    -0.07731258
C      0.56709522    -0.63719094     0.93565373
C      1.10892556     0.03435869     2.11464364
N      1.52932920     0.63248378     3.01106236
N      0.52337369    -2.01062280     1.01262522
C      0.00106427    -2.72502200    -0.13940236
C      1.40084739    -2.75966033     1.89522402
H      0.58427973     1.81379091    -0.98742126
H     -0.98240218     1.76438789    -0.19075313
H      0.49332673     1.93976121     0.78664305
H      0.74026329    -2.80004849    -0.94992733
H     -0.28253584    -3.73343281     0.17331217
H     -0.86922386    -2.19791802    -0.53017742
H      1.66640843    -2.16088532     2.76732846
H      0.88484427    -3.66024589     2.24244028
H      2.32891858    -3.06878572     1.39153332
      18
Molecule      10273 -1679.63326038   CN=C(C=O)N(C)C
C     -0.00956392     1.42357983     0.23756827
N      0.09435710    -0.01287405     0.08432519
C      0.48358659    -0.58046657    -0.99071240
C      0.86363333     0.13759970    -2.26952901
O      1.42736803     1.20185257    -2.31287401
N      0.43015816    -1.96479811    -1.11809914
C     -0.10165223    -2.70716083     0.01348870
C      1.50616032    -2.64649069    -1.82507744
H      0.85783425     1.78952114     0.80160108
H     -0.05609637     1.99772348    -0.69364043
H     -0.89629472     1.64463697     0.84162675
H      0.52271488    -0.37192652    -3.19819993
H     -1.03048331    -2.24572119     0.34826105
H     -0.29119931    -3.73726063    -0.30272975
H      0.59058985    -2.72021628     0.86830379
H      2.37036720    -2.84710653    -1.17218610
H      1.14378484    -3.60289550    -2.21489343
H      1.86151727    -2.05190072    -2.66945234
      18
Molecule      10274 -1695.29213167   CNC(=NC)C(C)=O
C     -0.76260727    -0.68798373     1.16921092
N     -0.03290594    -0.10570041     0.04999822
C      0.60211460    -0.71572826    -0.99717079
N      1.22550573    -0.11030410    -1.94739241
C      1.26845642     1.33552654    -1.92230308
C      0.59038449    -2.23215497    -1.07606392
C      1.30852199    -2.84874367    -2.25530919
O      0.03372805    -2.90648879    -0.23590057
H     -1.62255166    -1.27617074     0.84083108
H     -0.13183051    -1.33669617     1.78124942
H     -1.11981066     0.13912967     1.78866191
H      0.01339236     0.89801965     0.04097239
H      0.26241950     1.78770292    -1.96215858
H      1.76318569     1.72672709    -1.01656145
H      1.82782146     1.70191816    -2.78643667
H      2.35852342    -2.54577084    -2.26221869
H      1.22098385    -3.93377869    -2.18804462
H      0.88269802    -2.48419768    -3.19341984
      17
Molecule      10275 -1593.37894631   CNC(=NC)C(N)=O
C      1.37665247    -0.65826066     0.08939658
N      0.03220759    -0.10373971    -0.02565632
C     -1.17108513    -0.74044800    -0.08380037
N     -2.31907025    -0.16634554    -0.18618154
C     -2.36403041     1.27860610    -0.24685494
C     -1.17352122    -2.26752198    -0.02319351
N     -2.42041334    -2.77935284    -0.08973644
O     -0.15531652    -2.93270208     0.07414670
H      2.07311826     0.18449475     0.10404255
H      1.50199361    -1.23957203     1.00481980
H      1.62344496    -1.30948207    -0.75121783
H     -0.02045571     0.89896491    -0.06919826
H     -1.93913036     1.75205507     0.65465196
H     -1.81591005     1.68163178    -1.11551312
H     -3.40147813     1.61067430    -0.33230465
H     -3.19086903    -2.13281931    -0.16866323
H     -2.54573460    -3.77565315    -0.05822810
      16
Molecule      10276 -1528.16251471   CNC(=[NH+]C)C([O-])=O
C      0.06018737     1.45230716    -0.06032503
N     -0.09421179     0.02279173     0.09125451
C     -1.21774997    -0.65519539     0.18708642
N     -2.39619044    -0.05634543     0.15231442
H     -2.40819765     0.95033842     0.04911129
C     -3.70800077    -0.70104542     0.24854159
C     -0.93340946    -2.23982817     0.34476738
O      0.28902897    -2.44539502     0.33743924
O     -1.92344538    -2.96169134     0.44329164
H      1.12270105     1.69100182    -0.11021358
H     -0.41388036     1.81134076    -0.98285717
H     -0.37185299     1.99487686     0.79036063
H      0.68596881    -0.64819209     0.14276055
H     -4.24707806    -0.30654293     1.11528896
H     -4.28715704    -0.48932659    -0.65544450
H     -3.53953079    -1.77219609     0.35547428
      16
Molecule      10277 -1593.29297752   CC(=O)C(CO)C#C
C     -0.53613557     1.32381832     0.11711190
C      0.14823029    -0.02077848     0.05743786
O      0.77725042    -0.46320908     0.99437035
C      0.05359661    -0.81511124    -1.26703079
C      0.52649504    -2.28147718    -1.08036519
O      1.88166671    -2.35749475    -0.71733451
C     -1.27471114    -0.75007450    -1.86236178
C     -2.37757857    -0.74925752    -2.34118717
H     -0.27446302     1.92846180    -0.75772556
H     -1.62120048     1.18406775     0.08542745
H     -0.25363544     1.84049552     1.03468572
H      0.77414550    -0.32845794    -1.94375001
H     -0.13194837    -2.76949299    -0.34688294
H      0.41233104    -2.80702907    -2.03219631
H      1.93712500    -1.94136160     0.15326076
H     -3.34728991    -0.73976832    -2.77453782
      15
Molecule      10278 -1507.57581156   CC(=O)C(CO)C#N
C      0.01117993     1.36524499     0.50472954
C      0.05233238     0.01911180    -0.17799561
O      1.01931033    -0.39859664    -0.76351188
C     -1.24336024    -0.83610964    -0.14712202
C     -0.97366900    -2.31697082    -0.51731121
O     -2.16559802    -3.05539509    -0.64070102
C     -1.94960130    -0.75064121     1.12884800
N     -2.49818717    -0.73169370     2.14686453
H      0.92476021     1.91644153     0.28129734
H     -0.86578259     1.93720487     0.18259803
H     -0.08454686     1.22933271     1.58749127
H     -1.90854601    -0.41627291    -0.91584295
H     -0.47800416    -2.33384712    -1.48849923
H     -0.28261201    -2.75120370     0.21719599
H     -2.54975118    -3.16615544     0.23618153
      18
Molecule      10279 -1779.00189483   CCC(C#C)C(C)=O
C      0.14815789     1.61330579    -0.36634043
C      0.15236033     0.08467616    -0.39146176
C     -1.16756298    -0.53615576     0.11069482
C     -2.30837097    -0.19432028    -0.73427192
C     -3.22867386     0.08402602    -1.45678818
C     -1.04431906    -2.07159480     0.30954542
C     -2.31857446    -2.82430454     0.62997931
O      0.02922138    -2.61722535     0.24056952
H      1.10159596     2.00727410    -0.73051671
H     -0.64843792     2.02076403    -0.99611362
H     -0.00175261     1.99469959     0.65030908
H      0.34245820    -0.27925680    -1.40646483
H      0.95863632    -0.31116269     0.23154516
H     -1.37223452    -0.14393530     1.12165752
H     -4.04617885     0.33450563    -2.08675990
H     -2.88795043    -2.31613021     1.41518446
H     -2.96122705    -2.85017851    -0.25556089
H     -2.07375756    -3.84155567     0.93703461
      17
Molecule      10280 -1675.60402208   CCC(C#C)C(N)=O
C      0.31343070     1.51338029     0.50690516
C      0.35954108    -0.00598102     0.34977670
C      0.41210328    -0.46784407    -1.12885765
C      1.62885242    -0.03219540    -1.80612402
C      2.64287948     0.31784511    -2.35223561
C      0.14917081    -1.99563812    -1.20042549
N      1.01872472    -2.71695298    -1.94828848
O     -0.80230461    -2.48005591    -0.61976214
H      1.19526459     1.98764208     0.06541963
H     -0.57314972     1.93483081     0.01983920
H      0.27506842     1.79032620     1.56463881
H      1.23141037    -0.41368189     0.87415652
H     -0.52677937    -0.47206306     0.78715671
H     -0.44965735    -0.01978858    -1.64384092
H      3.53056409     0.64381172    -2.83608845
H      1.81086879    -2.28432139    -2.39209386
H      0.87999615    -3.71132128    -2.01664277
      17
Molecule      10281 -1696.58480117   CCC(C#N)C(C)=O
C      0.12294513     1.54790470    -0.18908590
C      0.07516571     0.01967122    -0.19172715
C     -1.34314292    -0.54745397     0.02341698
C     -2.25632136    -0.17336710    -1.05646824
N     -2.96534653     0.11433264    -1.92338336
C     -1.33731535    -2.08692165     0.26617933
C     -2.65801367    -2.80983911     0.13784686
O     -0.31315870    -2.63746248     0.57984277
H      1.14829444     1.89737435    -0.33882691
H     -0.49543161     1.97192375    -0.98634645
H     -0.23176011     1.95627634     0.76386076
H      0.46776832    -0.37365739    -1.13512715
H      0.70381753    -0.39454857     0.59988769
H     -1.75915471    -0.12021928     0.95003946
H     -3.44571587    -2.28775549     0.69146831
H     -2.97143437    -2.82334937    -0.91149133
H     -2.55174175    -3.83136405     0.50330513
      16
Molecule      10282 -1593.10723471   CCC(C#N)C(N)=O
C      0.01674053     1.51593612     0.17370186
C      0.11086067    -0.00385358     0.04322046
C      0.63171363    -0.46881810    -1.33896471
C      2.00250089    -0.02678152    -1.58706102
N      3.10065624     0.28065457    -1.78199491
C      0.44227833    -2.00322207    -1.49533871
N      1.51414359    -2.70280365    -1.93693177
O     -0.63432783    -2.50045722    -1.23892796
H      0.99411807     1.99315421     0.05024569
H     -0.66077402     1.93726271    -0.57705190
H     -0.36714899     1.79054507     1.16021054
H      0.76500854    -0.41345094     0.82079882
H     -0.86810295    -0.47271843     0.16685809
H     -0.00573524    -0.02129279    -2.11285299
H      2.40559000    -2.27143667    -2.11482344
H      1.41541967    -3.69872941    -2.04771708
      16
Molecule      10284 -1567.83178081   CNC(C#N)C(C)=O
C      0.20583041     1.47431919     0.16332500
N     -0.24843144     0.16208655    -0.27693174
C      0.50487805    -0.44782490    -1.34227723
C      1.97885008    -0.45822514    -1.14665759
N      3.11995804    -0.45582062    -0.95709012
C      0.06086716    -1.93162377    -1.51511892
C      0.39149552    -2.57880670    -2.83673522
O     -0.50766824    -2.48978075    -0.61331238
H      1.24917484     1.49888397     0.51519743
H      0.11187731     2.19176892    -0.65981861
H     -0.44280427     1.81385583     0.97460906
H     -0.33149398    -0.50091704     0.48594036
H      0.31894359     0.08273030    -2.28704599
H      1.43586835    -2.39509231    -3.10823466
H      0.19723728    -3.65024377    -2.78543639
H     -0.23082091    -2.13445823    -3.62283181
      15
Molecule      10285 -1462.69194177   CNC(C#N)C(N)=O
C     -0.03697537     1.48580802    -0.20815683
N     -0.16828293     0.17931723     0.42043663
C     -1.42583738    -0.49759715     0.23044797
C     -1.92650054    -0.52376644    -1.17039342
N     -2.29745005    -0.52064272    -2.26586799
C     -1.26689541    -1.97087101     0.70452544
N     -2.43259200    -2.59142119     1.01728574
O     -0.17525110    -2.48818511     0.78142591
H      0.96310800     1.87325377     0.00098616
H     -0.19042705     1.48300020    -1.29891763
H     -0.76115728     2.18186953     0.23067792
H      0.58011448    -0.45965770     0.17341438
H     -2.20534345    -0.00935946     0.83235469
H     -3.32374066    -2.17779426     0.80012978
H     -2.40258984    -3.58254400     1.19766399
      16
Molecule      10286 -1581.41547829   COC(C#C)C(C)=O
C      0.63208193     0.73115505     0.56726083
O      0.11185835    -0.51543539     0.13849379
C     -1.27504151    -0.46219549    -0.15548324
C     -1.64755604    -1.63863285    -0.93214187
C     -2.00523762    -2.60791559    -1.54543992
C     -2.12949281    -0.40103520     1.14881684
C     -1.81867062    -1.44950598     2.19238002
O     -2.97028851     0.45292365     1.27987711
H      1.69972248     0.58217627     0.73974182
H      0.49494511     1.50685136    -0.19994069
H      0.16560132     1.08139125     1.49936556
H     -1.52069202     0.44971214    -0.72048688
H     -2.30933415    -3.45995286    -2.10232459
H     -2.05077098    -2.44101069     1.78894806
H     -0.74985831    -1.44911711     2.42345810
H     -2.40877557    -1.26544485     3.09020908
      15
Molecule      10287 -1477.89335866   COC(C#C)C(N)=O
C     -0.72074650     0.77974512     0.26831389
O     -0.10960524    -0.47793758     0.02900628
C      0.75779865    -0.46848982    -1.09626631
C      1.67312002    -1.59999831    -0.99348887
C      2.42023991    -2.53804680    -0.93419035
C     -0.01118662    -0.55330805    -2.44869986
N     -1.20736495    -1.18293578    -2.33967602
O      0.45094959    -0.09923173    -3.47227142
H      0.03243531     1.55847431     0.45306432
H     -1.35605525     1.09473035    -0.57092691
H     -1.33953910     0.66368985     1.16042220
H      1.33285442     0.46754515    -1.13940970
H      3.08738734    -3.36264735    -0.87857522
H     -1.49630781    -1.56289469    -1.45397451
H     -1.74802903    -1.35618821    -3.17036063
      15
Molecule      10288 -1496.83535949   COC(C#N)C(C)=O
C     -0.26054411     1.35370066     0.08214696
O      0.08061644    -0.01736089    -0.05178664
C      0.84521580    -0.51933805     0.99537296
C      0.08794931    -0.59754974     2.26367127
N     -0.51576248    -0.65721069     3.24761807
C      1.40220835    -1.92248975     0.59193199
C      2.11685854    -2.68433635     1.68447969
O      1.27505832    -2.31378647    -0.53380848
H      0.63892117     1.98259751     0.15466585
H     -0.81497814     1.62226189    -0.81820944
H     -0.89153954     1.53172710     0.96289392
H      1.73181244     0.11357825     1.19129134
H      1.38684201    -3.06178086     2.40874409
H      2.65753353    -3.52275249     1.24491318
H      2.80691934    -2.03719701     2.23623869
      14
Molecule      10290 -1393.56487115   COC(C#N)C(N)=O
C      0.68394040     0.54985998    -0.06487375
O     -0.28459016    -0.15990969    -0.82757417
C     -1.48850516    -0.38158969    -0.12417082
C     -2.55812315    -0.58834768    -1.10991824
N     -3.39967232    -0.76492081    -1.88043916
C     -1.43951348    -1.61393646     0.83298225
N     -0.49689069    -2.51871990     0.48016662
O     -2.19285057    -1.70007714     1.77545227
H      1.55490867     0.67536299    -0.71010808
H      0.30676920     1.53854511     0.22835161
H      0.97777898    -0.00378495     0.83665639
H     -1.75976319     0.47767315     0.50420876
H      0.04793944    -2.38107964    -0.35475167
H     -0.43450331    -3.38412755     0.99049380
      15
Molecule      10291 -1490.81628866   NC(=O)C(CO)C#C
N      0.05732488     1.18932223     0.38176084
C      0.01056380    -0.02472475    -0.20618812
O      0.92604226    -0.46901330    -0.88584601
C     -1.28909537    -0.83619750    -0.00750162
C     -0.93470417    -2.34649092     0.15714238
O     -0.37271336    -2.87732212    -1.00976683
C     -2.13139099    -0.35478028     1.07799918
C     -2.81416660     0.02353112     1.99374115
H      0.89639062     1.73749878     0.28487742
H     -0.67579143     1.49312647     1.00070136
H     -1.83559051    -0.75422691    -0.95724258
H     -0.27664343    -2.45534337     1.03422671
H     -1.85712100    -2.89624220     0.36494482
H      0.36767300    -2.28815920    -1.22973168
H     -3.43300853     0.34566758     2.79491374
      14
Molecule      10292 -1404.09197001   NC(=O)C(CO)C#N
N      0.02813618     1.16402634     0.44234623
C     -0.02442346     0.03803296    -0.30795136
O      0.85900285    -0.32436911    -1.05653944
C     -1.30441737    -0.82355909    -0.17687784
C     -0.91407791    -2.30013297     0.12037163
O     -2.02090524    -3.16394111     0.05994734
C     -2.25894708    -0.33881781     0.81478996
N     -2.98930487     0.03851547     1.62906613
H      0.85060125     1.74101143     0.37244358
H     -0.71647180     1.43921176     1.06042507
H     -1.79142396    -0.81159023    -1.15843728
H     -0.21291455    -2.60373478    -0.65796061
H     -0.39711126    -2.34878703     1.08891741
H     -2.57855818    -3.00573478     0.82962330
      15
Molecule      10294 -1469.15717183   NCC(C#N)C(N)=O
N      0.06053911     1.45474290    -0.05692929
C      0.01069705    -0.00167155    -0.10988294
C     -1.43182134    -0.49428830     0.15126345
C     -2.34450176    -0.05851998    -0.90298796
N     -3.06340708     0.25312581    -1.75429874
C     -1.44145339    -2.02807097     0.38530573
N     -2.42558366    -2.72518626    -0.23059768
O     -0.60739172    -2.52851629     1.11084350
H      1.02570198     1.76541210    -0.02669409
H     -0.34566867     1.85585691    -0.89739406
H      0.36731446    -0.44512456    -1.05342036
H      0.61923224    -0.41604811     0.69613370
H     -1.76130028    -0.03383824     1.09051808
H     -3.07591921    -2.29475157    -0.86630163
H     -2.45573351    -3.72221162    -0.09281150
      20
Molecule      10296 -1891.20686298   CC(C)C(CO)C#C
C      0.71905684    -0.34767819     1.31153845
C      0.10163156    -0.13797935    -0.07620254
C      0.97910058    -0.75864811    -1.17018254
C     -1.36714661    -0.65743642    -0.10529815
C     -2.13559815    -0.23435797    -1.37016111
O     -2.12163481     1.18312796    -1.42776255
C     -1.46026079    -2.10624336     0.06281343
C     -1.53954442    -3.30085226     0.17823790
H      1.72853175     0.07364631     1.35396434
H      0.12154696     0.13594463     2.09192263
H      0.78823821    -1.41339139     1.55447064
H      0.02695561     0.93806252    -0.26425955
H      1.03378580    -1.84682063    -1.06118779
H      0.60359063    -0.53713501    -2.17376932
H      1.99762848    -0.36216430    -1.10904327
H     -1.88772626    -0.18190334     0.73793025
H     -1.66809934    -0.68183247    -2.25887679
H     -3.16192184    -0.62385427    -1.30603436
H     -2.57128823     1.45686502    -2.23206896
H     -1.61273672    -4.35385903     0.29377278
      19
Molecule      10297 -1810.29516454   CC(C)C(CO)C#N
C     -0.08226344     1.55599208     0.08084458
C     -0.02420762     0.02388851    -0.00055574
C     -1.43822408    -0.57215769     0.02286993
C      0.75845252    -0.44431004    -1.25887018
C      2.21230202     0.09225688    -1.33959191
O      2.90113500    -0.37572239    -2.47531872
C      0.82433397    -1.90794185    -1.32903287
N      0.94121825    -3.05753153    -1.38229743
H      0.90479648     2.00940585     0.20383237
H     -0.54100443     1.98055516    -0.81996429
H     -0.69161051     1.86186811     0.93650272
H      0.52004369    -0.35004127     0.87681081
H     -2.02709675    -0.21580532    -0.83051716
H     -1.41814317    -1.66473783    -0.01379611
H     -1.96266245    -0.27410404     0.93566326
H      0.22895548    -0.10029381    -2.15731862
H      2.18374669     1.17979249    -1.43204256
H      2.73761225    -0.15525493    -0.40411251
H      2.99657859    -1.33233468    -2.39795631
      18
Molecule      10298 -1708.09395234   CC(O)C(CO)C#C
C      0.78295248    -0.46120882     1.22239662
C     -0.04659726    -0.04135596     0.01355061
O      0.63092575    -0.29741374    -1.21533085
C     -1.47272980    -0.65548043    -0.01106924
C     -2.22132622    -0.24698209    -1.31476994
O     -2.06169894     1.11970455    -1.63040106
C     -1.44175130    -2.11120480     0.08516065
C     -1.39284455    -3.31372835     0.09766347
H      1.76267369     0.02222254     1.18472469
H      0.28859462    -0.17191366     2.15573406
H      0.92771599    -1.54616175     1.24209826
H     -0.18336210     1.04373968     0.02963237
H      0.73078791    -1.25408354    -1.29605279
H     -2.01687973    -0.24404141     0.84905886
H     -1.87511299    -0.88969755    -2.13280676
H     -3.29239255    -0.42419754    -1.18220139
H     -1.18030352     1.20961501    -2.01038417
H     -1.37175150    -4.37502938     0.13533018
      17
Molecule      10299 -1625.83624609   CC(O)C(CO)C#N
C      0.02673491     1.54929888    -0.01183493
C      0.00580637     0.02539788     0.08547950
O      0.69334509    -0.44731456     1.23155603
C     -1.43234236    -0.56218461     0.02154502
C     -1.41830754    -2.10776857    -0.08521883
O     -2.71261228    -2.66117348    -0.15122862
C     -2.18945375    -0.16544474     1.21091950
N     -2.75386824     0.11616763     2.18070922
H      1.05765336     1.90728595     0.04584549
H     -0.40914459     1.89294266    -0.95527170
H     -0.54321755     2.00188535     0.80759538
H      0.55309800    -0.39924316    -0.76428373
H      0.30761126    -0.02271560     2.00782928
H     -1.95062023    -0.16379418    -0.85862451
H     -0.91854849    -2.37649799    -1.02101733
H     -0.82556876    -2.51266607     0.74399821
H     -3.12574677    -2.56840645     0.71439183
      22
Molecule      10300 -2079.35867466   CCC(C#C)C(C)C
C      0.01491008     1.60739678     0.06776481
C     -0.03085804     0.07985931    -0.01800805
C      0.72206855    -0.49977531    -1.24163329
C      2.12345632    -0.07584763    -1.21540151
C      3.27590765     0.26489907    -1.15751615
C      0.61934423    -2.05178602    -1.35802119
C     -0.83695628    -2.53841355    -1.37512670
C      1.35593395    -2.56184766    -2.60450757
H      1.04319849     1.97018866     0.14720300
H     -0.43332524     2.06581053    -0.82112679
H     -0.54090111     1.96317307     0.94072556
H      0.39347758    -0.35821981     0.89382610
H     -1.07499155    -0.24242507    -0.06807515
H      0.25883468    -0.07612627    -2.14691634
H      4.29222932     0.57045211    -1.12289620
H      1.11441901    -2.47220285    -0.47219191
H     -0.86999110    -3.61904767    -1.54659644
H     -1.36012146    -2.34126529    -0.43640409
H     -1.40219061    -2.06036626    -2.18467884
H      2.40116592    -2.24468743    -2.61136392
H      1.32879980    -3.65531680    -2.64781868
H      0.88218417    -2.18293811    -3.51856249
      20
Molecule      10301 -1896.28968968   CCC(C#C)C(C)O
C     -0.05222396     1.55626288     0.06710919
C     -0.05027073     0.03141564    -0.04502818
C      0.75816920    -0.51081324    -1.24658292
C      2.16259394    -0.10613739    -1.17858745
C      3.33013356     0.17235535    -1.08482191
C      0.66640307    -2.06313466    -1.33011677
C      1.22653607    -2.62123517    -2.63826964
O      1.27293178    -2.66909808    -0.19924935
H      0.96294042     1.94460119     0.19075342
H     -0.48058362     2.02131938    -0.82820870
H     -0.64576695     1.88175466     0.92680886
H      0.35063876    -0.42191892     0.86661378
H     -1.07917561    -0.33388281    -0.14989617
H      0.32296367    -0.10180277    -2.16967306
H      4.35350989     0.44992248    -1.02239479
H     -0.39539360    -2.32503496    -1.25292452
H      1.15844953    -3.71216119    -2.63330674
H      0.67021111    -2.24145006    -3.50195721
H      2.27762966    -2.33963465    -2.76191617
H      2.19658258    -2.38645761    -0.19064212
      21
Molecule      10302 -1998.45638886   CCC(C#N)C(C)C
C      0.04175802     1.60956990     0.09232270
C     -0.04151629     0.08406247    -0.00677938
C      0.69525258    -0.50336942    -1.23516267
C      2.09956332    -0.07317221    -1.21627612
N      3.20598881     0.26082951    -1.17815578
C      0.61445695    -2.05456784    -1.35081782
C     -0.83966420    -2.54445446    -1.39866157
C      1.38540041    -2.56008059    -2.57863466
H      1.07727708     1.94885199     0.18562450
H     -0.38925760     2.08792112    -0.79415490
H     -0.51124036     1.96790253     0.96540607
H      0.36958941    -0.37432643     0.90060934
H     -1.09086023    -0.21766592    -0.06675396
H      0.24526882    -0.07414470    -2.14258662
H      1.09033111    -2.46836888    -0.45178172
H     -1.38315018    -2.08399478    -2.23260619
H     -0.86318046    -3.62784517    -1.55045402
H     -1.38809421    -2.33193266    -0.47794067
H      2.43228523    -2.24650971    -2.55916292
H      1.36032774    -3.65309285    -2.62182903
H      0.93608956    -2.18165718    -3.50474704
      19
Molecule      10303 -1814.54340365   CCC(C#N)C(C)O
C      0.05033718     1.57531488     0.00775282
C     -0.00867759     0.04799826     0.05368873
C     -1.43963095    -0.52958316    -0.02140636
C     -2.11639173    -0.10630725    -1.25196141
N     -2.63653547     0.17636085    -2.24573404
C     -1.44076777    -2.08688736     0.04330621
C     -2.84401558    -2.67489182     0.17928916
O     -0.73617145    -2.63910207    -1.05464569
H      1.08494734     1.92221428     0.08242845
H     -0.36611908     1.96264193    -0.92719039
H     -0.51168963     2.02277135     0.83512002
H      0.57634923    -0.38811929    -0.76108552
H      0.43475967    -0.31563237     0.98804430
H     -2.02546010    -0.14886067     0.82569797
H     -0.84666444    -2.35852566     0.92336367
H     -3.47202577    -2.39281924    -0.67320043
H     -2.78371875    -3.76539400     0.21717439
H     -3.33583292    -2.32208254     1.09165541
H     -1.25891715    -2.48353397    -1.85119729
      20
Molecule      10304 -1866.75909407   CCC(C#N)N(C)C
C      0.23173653     1.94290791    -0.23848888
C      0.28392159     0.42791490    -0.03565015
C      0.67255441    -0.32731276    -1.32512783
C      0.82840774    -1.77928886    -1.03960104
N      0.90793587    -2.91815380    -0.85478273
N     -0.22582841    -0.07225712    -2.44737053
C      0.35326027    -0.46672095    -3.72655667
C     -1.57377537    -0.60635404    -2.28080055
H      1.20798726     2.33313337    -0.54672084
H     -0.49110118     2.21213914    -1.01180655
H     -0.04950609     2.44485128     0.69163001
H      1.02341865     0.17016828     0.73013732
H     -0.67571539     0.05485096     0.33624344
H      1.66216853     0.03565091    -1.63014991
H      0.49443871    -1.55722285    -3.82552361
H     -0.30378140    -0.13497808    -4.53571989
H      1.32532666     0.01860108    -3.85887099
H     -2.03195469    -0.21620907    -1.36905352
H     -2.18658338    -0.27976693    -3.12559072
H     -1.60297499    -1.70861120    -2.23966465
      19
Molecule      10305 -1743.40830273   CN(C)C(CN)C#N
C      0.25705123    -0.23150880     1.56820991
N     -0.08150547    -0.16838631     0.15020442
C      0.96628584    -0.76067019    -0.67747833
C     -1.43013236    -0.66306280    -0.12673828
C     -1.98212825    -0.13006011    -1.46244218
N     -2.04853877     1.32416430    -1.37845100
C     -1.52706527    -2.14233134    -0.06810583
N     -1.54977679    -3.29733251    -0.01760037
H      1.21928335     0.26301372     1.72995162
H     -0.50004503     0.29828428     2.15379378
H      0.33517505    -1.26373394     1.95146827
H      1.11888017    -1.83482567    -0.47980725
H      0.73331541    -0.63846673    -1.73790440
H      1.90654550    -0.23821727    -0.48006677
H     -2.08226035    -0.26049570     0.65614069
H     -1.37550052    -0.52537748    -2.29345534
H     -2.99250789    -0.53189297    -1.59502220
H     -1.12131965     1.67701652    -1.16085761
H     -2.32393864     1.71687522    -2.27217103
      18
Molecule      10306 -1676.49885058   CN(C)C(CO)C#N
C     -0.10123759     1.48695355     0.22035231
N     -0.06358738     0.06027926    -0.09799971
C      0.85151444    -0.63938147     0.80383745
C     -1.42064009    -0.51103107    -0.15606971
C     -2.11625087    -0.04461188    -1.46160190
O     -1.30692958    -0.30690587    -2.57594511
C     -1.38690550    -1.98088820    -0.14076098
N     -1.41056340    -3.13554689    -0.11863639
H      0.91572292     1.88540782     0.18327448
H     -0.70012748     2.03613332    -0.50868494
H     -0.51143819     1.68583061     1.22687511
H      0.53930271    -0.58097481     1.86123442
H      0.93187756    -1.69060302     0.52445102
H      1.84194600    -0.18437142     0.71752346
H     -2.03406918    -0.19854365     0.71012205
H     -3.05776854    -0.58818566    -1.58352716
H     -2.36355329     1.02407355    -1.36656643
H     -0.40050264    -0.13002551    -2.28293218
      20
Molecule      10307 -1871.66182555   CNC(C#N)C(C)C
C     -0.24896442     1.47453346     0.08798848
N      0.12661611     0.06873694    -0.04645881
C      0.76098104    -0.51018307     1.13290518
C     -0.15379411    -0.50807058     2.30286411
N     -0.92139636    -0.48627421     3.16804712
C      1.29630551    -1.93709051     0.84716973
C      2.31043192    -1.90304802    -0.30257921
C      1.90157689    -2.57517896     2.10367076
H      0.65504723     2.07880957     0.22064109
H     -0.73570516     1.80091392    -0.83472449
H     -0.92533444     1.68175791     0.93204225
H     -0.68998883    -0.48412782    -0.28869043
H      1.61545903     0.12961367     1.39360713
H      0.43301567    -2.54233741     0.53582274
H      2.62408010    -2.91853324    -0.56275635
H      1.88905729    -1.42508251    -1.18830165
H      3.20758791    -1.34394319    -0.01044562
H      1.17650597    -2.64500683     2.91881710
H      2.25768546    -3.58508713     1.88008499
H      2.75977721    -1.99445672     2.46238807
      19
Molecule      10308 -1748.17549217   CNC(C#N)C(C)N
C      0.12035252     1.51435840     0.06815594
N     -0.11109528     0.08260100    -0.11632353
C      0.64148630    -0.51741265    -1.21145263
C      2.10563632    -0.45688217    -0.98011907
N      3.22063637    -0.34174063    -0.69583632
C      0.19221622    -1.97590767    -1.48277541
C     -1.31731725    -2.05025606    -1.73928636
N      1.02252012    -2.51065621    -2.56360444
H      1.17594676     1.78088969     0.23090349
H     -0.23504148     2.05438510    -0.81618378
H     -0.46235676     1.85957693     0.92613207
H      0.10944108    -0.41033275     0.74396182
H      0.43104429     0.07145135    -2.11546953
H      0.43272120    -2.55830679    -0.58350330
H     -1.57843316    -1.49011372    -2.64582543
H     -1.62064722    -3.09125036    -1.88908425
H     -1.88871181    -1.62873146    -0.90975615
H      0.92348502    -3.51918481    -2.61350846
H      0.70300540    -2.14840088    -3.45876282
      18
Molecule      10309 -1684.38664460   CNC(C#N)C(C)O
C     -0.02802881     1.49676659    -0.18059042
N     -0.02523958     0.06830697     0.13274509
C     -1.33560564    -0.56716390     0.08599618
C     -1.92538528    -0.55927961    -1.27455229
N     -2.30700185    -0.49518217    -2.36411610
C     -1.27171662    -2.01594476     0.64229485
C     -0.85107845    -2.03278624     2.10813977
O     -2.49779664    -2.68861540     0.42408386
H      0.99952450     1.86790283    -0.14880816
H     -0.45803359     1.73883770    -1.16457734
H     -0.60110807     2.03314346     0.58338256
H      0.60027126    -0.41784469    -0.50281415
H     -2.00819424     0.01248559     0.73398855
H     -0.53862589    -2.56812313     0.04111494
H     -0.76624729    -3.06426272     2.45898293
H      0.10359165    -1.52128157     2.24432407
H     -1.59843046    -1.52002581     2.72785150
H     -3.14584015    -2.34834951     1.05122004
      20
Molecule      10310 -1887.02074732   COC(C#C)C(C)C
C      0.21947530     0.69131353    -1.27763724
O     -0.16572240     0.30850329     0.02564157
C     -1.36453891    -0.45003466     0.07997103
C     -1.18671263    -1.76909505    -0.54580210
C     -1.01780706    -2.84215253    -1.06171797
C     -1.78611208    -0.55164977     1.56337866
C     -1.93425385     0.84785027     2.17240123
C     -3.07544214    -1.36596549     1.72043268
H      1.12704452     1.29085931    -1.17672046
H      0.43135708    -0.17876417    -1.91341002
H     -0.55794441     1.29994136    -1.76561556
H     -2.16021056     0.08684953    -0.46880974
H     -0.87397260    -3.79085278    -1.51727469
H     -0.97154634    -1.07564631     2.07873739
H     -2.74383926     1.40238699     1.68182187
H     -2.18060807     0.77571643     3.23636537
H     -1.01423334     1.42443362     2.06546929
H     -3.34412177    -1.44946507     2.77788802
H     -3.91276938    -0.87971452     1.20521288
H     -2.96935284    -2.37496059     1.31456101
      18
Molecule      10311 -1699.37219823   COC(C#C)C(C)O
C      0.24002711     0.59912444    -1.27390248
O     -0.15593294     0.23508907     0.03265024
C     -1.38539947    -0.46746360     0.08955816
C     -1.29279190    -1.78905506    -0.54344535
C     -1.17839507    -2.86064260    -1.07541961
C     -1.77603882    -0.57274925     1.57722037
C     -1.82599462     0.79609479     2.25048062
O     -3.04483039    -1.21185633     1.58407018
H      1.17807892     1.15030718    -1.17788872
H      0.40068047    -0.28117832    -1.90973625
H     -0.50885807     1.24723126    -1.75488571
H     -2.17629009     0.11130722    -0.41834076
H     -1.09216605    -3.81213515    -1.53919643
H     -1.01846588    -1.20077889     2.07002046
H     -0.85384354     1.28988117     2.19810090
H     -2.57416854     1.43118222     1.76469245
H     -2.10350948     0.68811642     3.30513656
H     -3.30407518    -1.34453660     2.50065008
      19
Molecule      10312 -1804.62498898   COC(C#N)C(C)C
C      0.01521547     1.38093187    -0.21539991
O     -0.01795447     0.01829929     0.17174929
C     -1.29297208    -0.57632621     0.10251066
C     -1.73814061    -0.68195564    -1.30841050
N     -2.06811962    -0.74915169    -2.41403873
C     -1.23023311    -1.96036646     0.78240907
C     -0.77238333    -1.80569435     2.23763618
C     -2.57740475    -2.68700319     0.69007207
H      1.04396736     1.71987971    -0.08038523
H     -0.27175476     1.51128972    -1.26725825
H     -0.65082084     1.99134173     0.41226925
H     -2.03634532     0.04743331     0.62966050
H     -0.47558880    -2.53796235     0.23476431
H     -1.50782421    -1.23741833     2.82002992
H     -0.66706166    -2.78843251     2.70672617
H      0.18583027    -1.28713250     2.29810412
H     -2.89618323    -2.83042672    -0.34590311
H     -2.50457268    -3.67214605     1.15957807
H     -3.36307790    -2.12939744     1.21359183
      18
Molecule      10313 -1681.14744072   COC(C#N)C(C)N
C      0.15114488     1.41658023     0.04902812
O     -0.13439893     0.04326246    -0.15396945
C      0.59872397    -0.55722979    -1.19373992
C      2.04089800    -0.61447758    -0.86018695
N      3.15225538    -0.60384303    -0.54438712
C      0.03445443    -1.97299091    -1.45054688
C     -1.47949401    -1.92324024    -1.68048006
N      0.80684252    -2.55634466    -2.54809770
H      1.19437205     1.57259819     0.35249270
H     -0.04582005     2.00340101    -0.86048314
H     -0.51074080     1.75941993     0.84640693
H      0.50193395     0.03060327    -2.12402418
H      0.24363880    -2.56322495    -0.55162098
H     -1.86470668    -2.93503263    -1.84005755
H     -2.00000073    -1.47844633    -0.82986695
H     -1.71424381    -1.32857648    -2.57236297
H      0.71877406    -3.56630750    -2.54437309
H      0.44407811    -2.23735353    -3.44247372
      17
Molecule      10314 -1616.98397001   COC(C#N)C(C)O
C      0.18860706     1.38898178     0.09580627
O     -0.13375775     0.02841164    -0.14053031
C      0.56186370    -0.55342099    -1.21390154
C      2.00857648    -0.66879453    -0.91610134
N      3.12921370    -0.71811637    -0.63975372
C     -0.04999597    -1.93931477    -1.49303148
C     -1.54650574    -1.84601587    -1.77359225
O      0.67611148    -2.43063145    -2.60897843
H      1.24268608     1.51143345     0.37627030
H     -0.01825252     2.00690441    -0.79012856
H     -0.44422994     1.72082379     0.92072223
H      0.46111209     0.05216425    -2.12993157
H      0.12451222    -2.56096718    -0.60282761
H     -1.95342913    -2.84408578    -1.96665068
H     -2.07541347    -1.41532819    -0.92092915
H     -1.72897003    -1.22660711    -2.65757122
H      0.47711575    -3.36540596    -2.71410723
      16
Molecule      10315 -1565.91160184   CC(=O)C(CO)C=O
C     -0.17231934     1.45983553    -0.16719902
C     -0.03484654    -0.03647282    -0.01511498
O     -0.03823512    -0.60249068     1.05269447
C      0.11525136    -0.83496498    -1.32441087
C      0.67153850    -2.23019327    -1.08030470
O      0.82234893    -2.83116465    -2.35844307
C     -1.24970336    -0.90782054    -2.01624060
O     -1.78776450     0.02559193    -2.55157745
H      0.79499414     1.87812160    -0.47161336
H     -0.88465764     1.69698211    -0.96308529
H     -0.47467971     1.90744420     0.78019506
H      0.77023931    -0.27332812    -2.00057687
H      1.62525504    -2.16533123    -0.53954150
H     -0.02480750    -2.79149737    -0.44137373
H      1.09232872    -3.74589341    -2.23465844
H     -1.73427838    -1.90550696    -1.96448661
      18
Molecule      10316 -1754.56730362   CCC(C=O)C(C)=O
C     -0.19849516     1.55451878     0.12162317
C      0.00306593     0.03668706     0.09055624
C      0.66154877    -0.45206787    -1.20351385
C      2.11242395     0.01308832    -1.31470423
O      2.71189135     0.14828833    -2.34967383
C      0.68943819    -1.99673999    -1.29886111
C      0.85230400    -2.56281399    -2.69172626
O      0.59013612    -2.68114622    -0.30977392
H      0.75131339     2.09433853     0.03482810
H     -0.83971948     1.88716483    -0.70206264
H     -0.66973686     1.86649949     1.05812978
H      0.61569758    -0.28782341     0.93898606
H     -0.95690696    -0.47460885     0.21156005
H      0.14746565    -0.07314469    -2.09479478
H      2.60729254     0.18896870    -0.33312051
H      1.62713574    -2.01812975    -3.23966936
H      1.08376132    -3.62736804    -2.64072393
H     -0.08501953    -2.42519714    -3.24466949
      17
Molecule      10317 -1651.31501306   CCC(C=O)C(N)=O
C     -0.23450404     1.55135436     0.11531666
C      0.06030682     0.04833370     0.11850240
C      0.72780383    -0.43510416    -1.17196422
C      2.17396003     0.02432532    -1.28697432
O      2.88575758    -0.17565185    -2.24292018
C      0.61424372    -1.97732202    -1.34626339
N      1.19185738    -2.45032416    -2.48262829
O      0.00707446    -2.66592321    -0.55295998
H      0.67343909     2.15309731    -0.00716399
H     -0.91550510     1.81718313    -0.70104507
H     -0.70497666     1.85753694     1.05409586
H      0.70194356    -0.21052285     0.97009041
H     -0.85914018    -0.52299379     0.26066740
H      0.21475829    -0.00861872    -2.04642421
H      2.56535626     0.56901050    -0.40087995
H      1.86564065    -1.87315996    -2.96642222
H      1.24318141    -3.45157263    -2.58609340
      18
Molecule      10318 -1711.89979727   CCN(C=N)C(C)=O
C      0.07563659     1.55620049     0.05442698
C      0.02425401     0.02690843     0.04169323
N     -1.34468732    -0.50421949     0.05495629
C     -2.01150656    -0.61957240    -1.16325294
N     -1.45483201    -0.27611056    -2.25507054
C     -2.03029798    -0.87302611     1.21695813
C     -1.28090625    -0.74121451     2.53001312
O     -3.17111404    -1.28856587     1.17882435
H      1.11628223     1.89449373     0.03217277
H     -0.43424446     1.95742283    -0.82402402
H     -0.39670241     1.97001959     0.95118762
H      0.49180929    -0.34581511    -0.87177148
H      0.56860897    -0.38969398     0.88994719
H     -3.01494106    -1.02428800    -1.03630283
H     -2.08902896    -0.44384934    -3.03377268
H     -0.87170272     0.26209961     2.67601948
H     -1.98573858    -0.96745747     3.32917700
H     -0.44837329    -1.45068089     2.58165933
      17
Molecule      10319 -1602.60333551   CCN(C=N)C(N)=O
C     -0.11850439     1.58239846     0.00063879
C      0.04154995     0.06085207     0.03651502
N      0.68841337    -0.48418406    -1.16089255
C      2.05534506    -0.73913572    -1.12069642
N      2.74262672    -0.51986294    -0.07184117
C      0.02938631    -0.70140253    -2.38117344
N     -1.30642644    -0.37680970    -2.39694866
O      0.60256834    -1.11298613    -3.37222631
H      0.86243501     2.05854271    -0.07507663
H     -0.72642964     1.90525194    -0.84914848
H     -0.59779601     1.93148364     0.92070263
H      0.68158861    -0.22374750     0.87287737
H     -0.92101095    -0.44125480     0.18696101
H      2.41519117    -1.12916267    -2.07215479
H      3.71320870    -0.77862206    -0.23492572
H     -1.84554114    -0.31071110    -1.55166572
H     -1.79038378    -0.70288194    -3.21754395
      18
Molecule      10320 -1709.56671707   CCN(C=O)C(C)=N
C     -0.25278925     0.01726172     1.02690336
C      0.58959453    -0.93828644     0.18223365
N      0.70636432    -0.52132136    -1.22691297
C      1.83929807     0.18225211    -1.58958991
O      2.10652721     0.64652416    -2.67348477
C     -0.35706089    -0.84816241    -2.09926032
C     -0.24186218    -0.45445379    -3.55157689
N     -1.34818649    -1.46844285    -1.58615016
H      0.17198205     1.02628273     1.02520414
H     -1.27421022     0.06270771     0.64508178
H     -0.28710162    -0.33519105     2.06261053
H      1.60510345    -1.00731687     0.58265315
H      0.15161730    -1.93646457     0.19279987
H      2.52318712     0.28173470    -0.72572385
H     -0.16288773     0.62810374    -3.66719444
H      0.65489241    -0.87283824    -4.01256774
H     -1.12752950    -0.81537310    -4.07991687
H     -2.04425196    -1.66499658    -2.30246109
      17
Molecule      10321 -1649.57555681   CCN(C=O)C(C)=O
C     -0.12123283     1.09687145     0.39736376
C     -0.04976020    -0.39338183     0.05595041
N      0.61508643    -0.66884874    -1.22668136
C      2.00548597    -0.85766935    -1.16653608
O      2.76260103    -1.04810261    -2.07540132
C     -0.09581830    -0.69820205    -2.45404497
C     -1.61113611    -0.58602931    -2.35778910
O      0.45771344    -0.82661835    -3.51548035
H      0.88198738     1.52882315     0.46218751
H     -0.67696468     1.65743750    -0.35999981
H     -0.61846068     1.24103071     1.36159529
H      0.50868848    -0.92238001     0.83444949
H     -1.04548782    -0.83749457     0.04620677
H      2.34135952    -0.81796593    -0.10913802
H     -1.93608499     0.31100587    -1.82422567
H     -1.99164034    -0.55662174    -3.37806843
H     -2.03990462    -1.45379331    -1.84534969
      16
Molecule      10323 -1554.53422765   CCN(C=O)C(N)=O
C     -0.41254657     0.88903244     0.52644313
C      0.30232051    -0.39895069     0.12069513
N      0.73685876    -0.39758947    -1.28619335
C      2.04124123    -0.09071810    -1.57833341
O      2.55179334    -0.02299708    -2.68102245
C     -0.27986340    -0.70817879    -2.25298065
N      0.12605884    -0.68923033    -3.53878487
O     -1.40638276    -0.96481103    -1.87708531
H      0.23670138     1.76077322     0.39616569
H     -1.31277737     1.02544621    -0.07601882
H     -0.70662459     0.83671652     1.57927962
H      1.19378357    -0.55795166     0.73408752
H     -0.35862637    -1.25560684     0.25549900
H      2.62689000     0.09889538    -0.66181676
H      1.08483216    -0.45976678    -3.76846929
H     -0.56846733    -0.89852821    -4.23423279
      17
Molecule      10324 -1628.63180077   CNC(C=O)C(C)=O
C     -0.02993499     1.50978971    -1.11980982
N      0.13784862     0.24713855    -0.41501187
C      1.18849290    -0.59998162    -0.91115091
C      1.92634233    -1.29246780     0.23456120
O      1.73452597    -1.02613450     1.39267735
C      0.75163589    -1.70854035    -1.90134886
C     -0.72729631    -1.97628204    -2.03961341
O      1.60314110    -2.33341407    -2.48934363
H      0.89112646     2.11564688    -1.17934733
H     -0.37170974     1.33021498    -2.14570449
H     -0.79820777     2.10417052    -0.61806111
H      0.28475998     0.39050946     0.57946462
H      1.98916485    -0.05503851    -1.44864781
H      2.65687513    -2.05636931    -0.09267489
H     -1.23401752    -1.10071395    -2.45847697
H     -0.88008702    -2.84089719    -2.68638176
H     -1.17567563    -2.13851089    -1.05477218
      16
Molecule      10325 -1527.21811296   CNC(C=O)C(N)=O
C      0.98713518     1.49612018     0.40711140
N      0.27971102     0.22764753     0.26311988
C      0.24578421    -0.59080940     1.45389377
C     -1.12213458    -1.24069290     1.63551395
O     -2.07811051    -0.95092183     0.96180291
C      1.30149924    -1.72355520     1.50184517
N      1.95204676    -1.90208751     0.33160873
O      1.46627697    -2.37345679     2.51640825
H      2.04976069     1.31000150     0.59575932
H      0.90814614     2.06201677    -0.52507207
H      0.60527957     2.12602223     1.22766680
H     -0.67803715     0.36967359    -0.04658559
H      0.41387985    -0.02226463     2.38615971
H     -1.16196562    -1.99844482     2.43977589
H      1.68049629    -1.32923108    -0.45353452
H      2.61990357    -2.64863394     0.24154098
      16
Molecule      10326 -1557.64541960   COC(C=O)C(C)=O
C     -0.25096413     1.34819970     0.23679592
O     -0.30690725    -0.05154783     0.03734979
C      0.51957008    -0.50240178    -0.99432309
C      1.97502599    -0.61399640    -0.52130901
O      2.92642670    -0.75850063    -1.24286773
C      0.04490133    -1.90987404    -1.45016404
C      0.59786725    -2.36721726    -2.78073247
O     -0.70649361    -2.55389495    -0.76873795
H      0.75709854     1.69265929     0.51249630
H     -0.56756468     1.89514317    -0.66398347
H     -0.93720302     1.57912804     1.05381841
H      0.49915958     0.16040105    -1.87503232
H      2.06012742    -0.58002095     0.58733699
H      1.65960910    -2.11930220    -2.86768747
H      0.43466592    -3.43882265    -2.90097700
H      0.07478987    -1.83463080    -3.58453758
      15
Molecule      10327 -1457.10396995   COC(C=O)C(N)=O
C     -0.77523743     1.52102063     0.15010034
O     -0.67422100     0.16454634     0.56005311
C     -1.38432737    -0.74765904    -0.22893226
C     -0.70358099    -1.06536498    -1.56616796
O      0.25033712    -0.46425044    -1.98285268
C     -1.60985285    -2.07549521     0.52105768
N     -1.07032611    -2.11420535     1.75841184
O     -2.21730116    -2.98193994    -0.01569510
H     -0.24243064     2.11367259     0.89652873
H     -0.31767967     1.67590969    -0.83091119
H     -1.82629843     1.84485776     0.12290437
H     -2.39640184    -0.37826417    -0.47484163
H     -1.17781281    -1.90406574    -2.11384436
H     -0.58651576    -1.30855456     2.11747979
H     -1.16507849    -2.95175043     2.30761992
      15
Molecule      10328 -1462.74653509   NC(=O)C(CO)C=O
N     -0.25806913     1.32037097    -0.01302242
C     -0.01712205    -0.01595526    -0.04314710
O      1.08841716    -0.50907637    -0.15939215
C     -1.27839629    -0.90709887     0.00743098
C     -0.90421439    -2.39289854     0.14026627
O     -2.05198958    -3.22839212     0.08755050
C     -2.30304394    -0.50239363     1.06012740
O     -2.62086645     0.63634991     1.31598408
H      0.54733087     1.92211977     0.06516002
H     -1.14966389     1.64021817     0.34299674
H     -1.79364729    -0.76129279    -0.95589297
H     -0.15974331    -2.65159776    -0.61782059
H     -0.44119670    -2.57213608     1.11529858
H     -2.34792259    -3.27707839    -0.82699287
H     -2.77665166    -1.35466560     1.58396985
      20
Molecule      10329 -1865.25056131   CC(C)C(CO)C=O
C     -0.12329041     1.53074867    -0.06647389
C      0.04154465     0.00388305    -0.01745448
C      0.79787498    -0.48960013    -1.26019882
C      0.73783818    -0.47513327     1.28541068
C      0.07665012     0.05808078     2.56758870
O      0.55858207    -0.60026387     3.72967355
C      0.71231540    -1.99346542     1.35351273
O      1.67201588    -2.71131826     1.24683858
H      0.84766118     2.03329492     0.01576774
H     -0.56968910     1.83084975    -1.01992826
H     -0.76786722     1.90933475     0.73132967
H     -0.96417490    -0.44234750    -0.03017361
H      1.79821485    -0.04410654    -1.30763980
H      0.92268943    -1.57589603    -1.26402154
H      0.26326823    -0.20657273    -2.17238436
H      1.79311659    -0.17065690     1.26167562
H      0.20583671     1.14573602     2.64153202
H     -1.00118505    -0.14196352     2.54455983
H      1.51186389    -0.47033981     3.77517387
H     -0.31015547    -2.41700995     1.49831065
      18
Molecule      10330 -1679.67279347   CC(O)C(CO)C=O
C      0.03419388     1.54209855    -0.17348564
C     -0.01626025     0.02853420     0.03286983
O      0.49556374    -0.66606831    -1.10062084
C      0.69897837    -0.44170020     1.31868361
C     -0.01472539     0.01251813     2.60501261
O      0.50721444    -0.60860449     3.76590734
C      0.79371067    -1.96023726     1.31206632
O      1.82540463    -2.57678792     1.34762555
H      1.07170140     1.89640340    -0.20255772
H     -0.44079255     1.79726643    -1.12436604
H     -0.48340186     2.08147820     0.62556791
H     -1.06539775    -0.28977640     0.08608454
H      1.43990141    -0.48255003    -1.16632317
H      1.73035419    -0.05995949     1.31897231
H      0.01586569     1.10868134     2.68454567
H     -1.07043101    -0.28075597     2.56663484
H      1.45344434    -0.43328415     3.80534576
H     -0.19211424    -2.47806922     1.27888071
      22
Molecule      10331 -2053.77825116   CCC(C=O)C(C)C
C     -0.00309802     1.61783130    -0.03557793
C     -0.00775410     0.08543299     0.01271008
C     -1.42581836    -0.53075516     0.01898482
C     -2.10736190    -0.14706948    -1.28064098
O     -3.06071474     0.57925132    -1.39485736
C     -1.43481997    -2.07677195     0.16078093
C     -0.71380380    -2.56089409     1.42701474
C     -2.87364714    -2.61859112     0.13756225
H      1.02108356     2.00258955    -0.02438948
H     -0.49503168     2.00196467    -0.93449265
H     -0.52881508     2.03909533     0.82784907
H      0.55334519    -0.31711469    -0.84213248
H      0.52606157    -0.24389294     0.90864386
H     -2.01132211    -0.08772824     0.83469235
H     -1.62379442    -0.59925670    -2.18266430
H     -0.90227898    -2.48960614    -0.70924367
H     -1.15582677    -2.11359403     2.32516062
H     -0.80567355    -3.64782047     1.52099807
H      0.35272826    -2.32339664     1.42165631
H     -3.44540237    -2.23915905     0.99240094
H     -3.41234270    -2.32838784    -0.76971286
H     -2.87711987    -3.71164956     0.19243255
      20
Molecule      10332 -1868.89011623   CCC(C=O)C(C)O
C      0.00925133     1.60793682     0.01249069
C      0.08685678     0.07815477     0.04884266
C      0.68708578    -0.54074347    -1.23330047
C      2.16048465    -0.17754119    -1.31587842
O      2.63666085     0.61642646    -2.08493337
C      0.56350814    -2.07776107    -1.28441269
C     -0.86490440    -2.57316568    -1.50419133
O      1.44581382    -2.60647854    -2.27536557
H      0.99349598     2.05974320    -0.14327440
H     -0.63906320     1.94821979    -0.80171212
H     -0.39702513     1.99832665     0.95026863
H      0.68624871    -0.24521187     0.91106993
H     -0.91576073    -0.33285429     0.20796618
H      0.19623825    -0.10552091    -2.11436976
H      2.79277699    -0.69420851    -0.55603063
H      0.94639306    -2.49031009    -0.34203495
H     -1.53325956    -2.28002952    -0.68951578
H     -1.27493312    -2.16806796    -2.43748182
H     -0.86815729    -3.66405924    -1.57472972
H      1.16880797    -2.26446583    -3.13342620
      21
Molecule      10333 -1948.36544550   CCN(C=O)C(C)C
C     -0.22956412     1.49959948    -0.06370344
C      0.13919158     0.01369261    -0.00999255
N      0.81321133    -0.47098091    -1.20834051
C      2.13567484    -0.78555480    -1.17131362
O      2.79921433    -1.20810575    -2.09916031
C      0.01730489    -0.65346711    -2.44159104
C      0.52152320     0.23182218    -3.58934549
C     -0.06475911    -2.13361853    -2.84111686
H      0.66639568     2.11688878    -0.17886499
H     -0.90108747     1.71717528    -0.89994336
H     -0.73848386     1.79674746     0.85883616
H      0.80155482    -0.16922799     0.84209745
H     -0.76181327    -0.58988889     0.16042720
H      2.57050054    -0.61225983    -0.16559853
H     -0.99192718    -0.31971896    -2.17713697
H     -0.14307614     0.13306457    -4.45351498
H      0.53944820     1.28457554    -3.29154599
H      1.52930184    -0.06356865    -3.88414397
H     -0.46078986    -2.73812449    -2.01903864
H     -0.73113795    -2.25144163    -3.70146090
H      0.92386012    -2.51071255    -3.10688531
      19
Molecule      10334 -1734.36714630   CN(C)C(CO)C=O
C     -0.13837348     1.55827713     0.08029269
N      0.02391189     0.12409086    -0.15503098
C      1.02066297    -0.42422122     0.76319421
C     -1.24368892    -0.61316600    -0.10409242
C     -2.17082493    -0.13743439    -1.24804462
O     -1.49193592    -0.14443949    -2.48532413
C     -1.00034661    -2.10335584    -0.32423647
O     -1.57536597    -2.96976325     0.28085823
H      0.84315278     2.03834458     0.03224252
H     -0.76692529     2.01301893    -0.68809271
H     -0.57900371     1.78165333     1.06831744
H      0.72422685    -0.32524145     1.82245560
H      1.19321347    -1.48449075     0.56008255
H      1.97020368     0.10071945     0.62452750
H     -1.77052467    -0.50342408     0.86008011
H     -3.02640068    -0.81696604    -1.32383559
H     -2.57232645     0.85859648    -1.00648327
H     -0.57612990     0.09168779    -2.27936240
H     -0.28000385    -2.33619431    -1.13796712
      20
Molecule      10335 -1862.02139758   COC(C=O)C(C)C
C     -0.11173494     1.31677967     0.33276667
O     -0.29508160    -0.04905901     0.01764896
C      0.56974423    -0.52002213    -0.99819990
C      1.96626053    -0.70973241    -0.41183170
O      3.00015270    -0.59482222    -1.01660172
C      0.02324873    -1.86907700    -1.52210670
C     -1.45485265    -1.73448338    -1.91246862
C      0.86042235    -2.39026513    -2.69793415
H      0.90434791     1.52985139     0.69737161
H     -0.30446299     1.95951672    -0.53914013
H     -0.82547247     1.56299199     1.12204529
H      0.63147896     0.19677262    -1.83295038
H      1.93903029    -0.99649524     0.66614800
H      0.09239660    -2.58688969    -0.69239000
H     -1.84753952    -2.70259743    -2.23902449
H     -2.05543352    -1.37746686    -1.07483943
H     -1.57341725    -1.02901919    -2.74349993
H      1.91865211    -2.49155248    -2.44616663
H      0.49007946    -3.36935939    -3.01631114
H      0.78841237    -1.71274205    -3.55646717
      18
Molecule      10336 -1675.39631644   COC(C=O)C(C)O
C      0.41035658     1.26792754    -0.17893717
O      0.19970946    -0.08320510     0.19251576
C     -1.12759020    -0.53588977     0.00314691
C     -1.38140516    -0.77842039    -1.48570033
O     -2.23517692    -0.23045889    -2.13139292
C     -1.28499857    -1.85165295     0.78264371
C     -1.20631503    -1.64381812     2.29067863
O     -2.47765435    -2.51167074     0.37658334
H      1.46042107     1.49089024     0.02167169
H      0.20497431     1.44370013    -1.24370195
H     -0.22155998     1.94743707     0.41124542
H     -1.85924696     0.21110350     0.35398769
H     -0.66006645    -1.49232056    -1.94454111
H     -0.47274706    -2.51547705     0.46380458
H     -2.03077733    -1.00804968     2.63732758
H     -1.27179023    -2.60379970     2.80928598
H     -0.26592660    -1.15575842     2.55876546
H     -3.22963469    -1.98353737     0.66837488
      18
Molecule      10337 -1687.01026169   CC(=O)C(CO)CO
C      0.02898893     1.46930730     0.15374234
C      0.04555918    -0.02253675    -0.08291077
O      1.07153720    -0.61116322    -0.36636881
C     -1.28376003    -0.77808740     0.02782090
C     -1.16278723    -2.19139399    -0.57096429
O     -0.67316679    -2.19213089    -1.89284926
C     -1.75641564    -0.87274726     1.48861879
O     -2.25354475     0.38856879     1.91185150
H      1.04824745     1.85750669     0.16135176
H     -0.53777290     1.95088075    -0.65276650
H     -0.49853870     1.70209346     1.08210410
H     -2.04737420    -0.21207844    -0.52070780
H     -0.53655313    -2.81119985     0.08951267
H     -2.15785647    -2.64824994    -0.60305816
H      0.24525274    -1.90200189    -1.82389121
H     -2.54466263    -1.63976929     1.54388710
H     -0.92574245    -1.21125203     2.12733422
H     -2.48706724     0.32382775     2.84280132
      22
Molecule      10338 -2061.49473510   CCC(CC)C(C)=O
C     -0.00963889     1.39354354     0.23119062
C      0.09570610    -0.11751911     0.00444659
C      0.70361705    -0.51710455    -1.36573291
C      2.20246452    -0.19746434    -1.46724884
C      2.77726301    -0.40816780    -2.87167738
C      0.44424810    -2.01624429    -1.55518009
C     -0.84248504    -2.40108995    -2.26385110
O      1.21635407    -2.85130720    -1.14054590
H      0.97018896     1.87970669     0.22745593
H     -0.62030128     1.86816299    -0.54494597
H     -0.47692257     1.60590441     1.19793847
H      0.69931403    -0.57907033     0.79509921
H     -0.90706778    -0.55440201     0.09592822
H      0.15549115     0.02794710    -2.14756220
H      2.37240459     0.83942760    -1.15892591
H      2.73250650    -0.83759983    -0.75422109
H      2.67480742    -1.45059207    -3.18892510
H      2.26931634     0.22276061    -3.61034875
H      3.84230123    -0.15869779    -2.90106352
H     -1.69603795    -1.83617571    -1.87504866
H     -0.75431561    -2.14611229    -3.32719881
H     -1.02256501    -3.47237448    -2.16554561
      21
Molecule      10339 -1956.85753114   CCC(CC)C(N)=O
C      0.24434829     1.41886789    -0.29882413
C      0.04364389    -0.09726272    -0.21846792
C     -1.40556265    -0.53877827     0.09581684
C     -2.39852621    -0.19291006    -1.02646775
C     -3.85586782    -0.50015719    -0.66849044
C     -1.39071079    -2.05532311     0.31556358
N     -1.47092881    -2.46282168     1.61638103
O     -1.27317579    -2.84470898    -0.60359912
H      1.29953876     1.65790618    -0.46447582
H     -0.32454780     1.86749710    -1.11814605
H     -0.06472549     1.91148346     0.63033139
H      0.34960957    -0.57303551    -1.15702798
H      0.70577737    -0.50162761     0.55745176
H     -1.72504952    -0.03862984     1.02188857
H     -2.30386484     0.86836945    -1.27818549
H     -2.10849479    -0.76496870    -1.91415741
H     -3.99744685    -1.56573342    -0.46159863
H     -4.17753306     0.06119717     0.21666657
H     -4.52635984    -0.23215765    -1.49068177
H     -1.63728092    -1.82240655     2.37164936
H     -1.46053061    -3.45130047     1.80927588
      20
Molecule      10341 -1872.95951514   CCC(CO)C(C)=O
C     -1.51873922    -0.02758569     0.27471185
C      0.01070018    -0.03897381     0.20611421
C      0.55815822    -0.63888638    -1.09780167
C      2.07036164    -0.39741209    -1.23492349
O      2.27857622     0.99884431    -1.37596807
C      0.32255364    -2.15195850    -1.17565336
C     -0.09857794    -2.71153872    -2.52096483
O      0.48875473    -2.86236602    -0.20975055
H     -1.95091660     0.54813021    -0.55180998
H     -1.92894766    -1.04225378     0.22931818
H     -1.86581736     0.42414933     1.20895246
H      0.39939760     0.97928496     0.29734783
H      0.41420710    -0.62251527     1.04077071
H      0.08043894    -0.15694372    -1.96048735
H      2.57440999    -0.79730636    -0.34259416
H      2.46419195    -0.94173500    -2.10902060
H      3.22438355     1.16767379    -1.33439329
H     -1.10088484    -2.34241964    -2.76995697
H      0.56942831    -2.35986447    -3.31523146
H     -0.10803332    -3.80185433    -2.49246495
      19
Molecule      10342 -1767.22291459   CCC(CO)C(N)=O
C      0.41941976     1.35849737    -0.29521020
C      0.13207997    -0.14446672    -0.22220358
C     -1.34222408    -0.52485008     0.06292124
C     -2.30220364    -0.23799974    -1.09688854
O     -2.47843796     1.16859928    -1.21313463
C     -1.39657227    -2.02339757     0.36439345
N     -1.36024067    -2.35464182     1.68813488
O     -1.44266635    -2.86510204    -0.51424140
H      1.48655878     1.53215537    -0.46855323
H     -0.15022905     1.83565783    -1.09324310
H      0.14914098     1.85658775     0.64276653
H      0.43244148    -0.63599551    -1.15539910
H      0.75582155    -0.58771688     0.56477723
H     -1.69332049     0.04305589     0.93480204
H     -1.89415851    -0.67803795    -2.01655616
H     -3.26396058    -0.73516490    -0.90028447
H     -3.04758992     1.33224174    -1.97068877
H     -1.31258251    -1.66505785     2.41652820
H     -1.32981937    -3.33006558     1.93646575
      20
Molecule      10344 -1868.39312873   CCC(OC)C(C)=O
C     -0.07141002     0.94371779     0.94503933
C     -0.04360659    -0.40894914     0.22978215
C      0.57645138    -0.32192447    -1.17571370
O      1.89581009     0.12837444    -1.02666053
C      2.51107323     0.58380009    -2.21577247
C      0.49421664    -1.68007258    -1.90001182
C     -0.89986193    -2.20322088    -2.21483748
O      1.48740316    -2.29840417    -2.19982041
H      0.93631599     1.35765459     1.01889077
H     -0.69486372     1.66350853     0.40273846
H     -0.47957057     0.84131943     1.95495859
H      0.54447298    -1.12996817     0.80976076
H     -1.05874668    -0.81194628     0.15001807
H     -0.01141711     0.39913275    -1.77705579
H      2.65111540    -0.22581499    -2.93987960
H      1.92511247     1.39095548    -2.68362000
H      3.48838078     0.98143073    -1.93216539
H     -1.60216808    -1.39764152    -2.44824587
H     -0.84123697    -2.90620714    -3.04739568
H     -1.29297867    -2.73935913    -1.34334530
      19
Molecule      10345 -1763.52562880   CCC(OC)C(N)=O
C     -0.43135349     0.85842950     0.64235508
C     -0.16686338    -0.50675842     0.00425449
C      0.53677374    -0.40282493    -1.35715163
O      1.77473962     0.21751741    -1.14186483
C      2.48822077     0.53930337    -2.31891252
C      0.70072019    -1.81195802    -1.97136057
N     -0.40460287    -2.26691254    -2.63328136
O      1.71830644    -2.46404672    -1.86386759
H      0.50304436     1.40988707     0.76639179
H     -1.10089719     1.46396888     0.02075862
H     -0.89921404     0.74486968     1.62486371
H      0.47042464    -1.11521651     0.65555803
H     -1.10611649    -1.05662731    -0.12616623
H     -0.08035697     0.20844891    -2.04349308
H      2.78520522    -0.35983171    -2.87102332
H      1.89642955     1.19203295    -2.98048123
H      3.38563082     1.07831392    -2.00676663
H     -1.25479844    -1.73474105    -2.69363672
H     -0.40089340    -3.21259555    -2.97903898
      21
Molecule      10346 -1951.68246055   CCN(CC)C(C)=O
C     -0.04465669     1.49676217    -0.11824614
C     -0.10986005    -0.03148231    -0.18164882
N     -1.46129836    -0.55465884     0.03024971
C     -2.28872635    -0.78207231    -1.14838184
C     -2.02531844    -2.12628349    -1.83778612
C     -1.86553402    -0.76928161     1.32312565
C     -3.27043358    -1.31702866     1.54383876
O     -1.13109950    -0.52774088     2.26938709
H      0.97576465     1.84323563    -0.31168930
H     -0.70361197     1.95880821    -0.86121815
H     -0.34292914     1.84132811     0.87475185
H      0.24112408    -0.39048647    -1.15486586
H      0.53464270    -0.45866349     0.58880264
H     -3.34205525    -0.70699908    -0.87131098
H     -2.10384512     0.03665918    -1.85450546
H     -0.97806773    -2.21771203    -2.14129907
H     -2.25399026    -2.96192581    -1.16943587
H     -2.64604627    -2.22377195    -2.73438242
H     -3.46824443    -2.22122451     0.96098698
H     -3.36398556    -1.54462846     2.60518076
H     -4.03200063    -0.57591111     1.27805334
      20
Molecule      10347 -1841.15859026   CCN(CC)C(N)=O
C     -0.03697904     1.52424642     0.15565560
C      0.01020572    -0.00137507    -0.00060302
N      0.65135799    -0.44781636    -1.23051935
C      2.09033266    -0.70528527    -1.20816323
C      2.44599454    -2.12663335    -0.76343974
C     -0.03460949    -0.79165028    -2.37115987
N     -1.40630569    -0.52995013    -2.35973076
O      0.50118820    -1.33015485    -3.32759790
H      0.97011820     1.95181371     0.13472988
H     -0.60908010     1.99315265    -0.65216962
H     -0.50385912     1.80014180     1.10683648
H      0.55914218    -0.43555934     0.84292482
H     -0.99800716    -0.42299050     0.04738229
H      2.47234913    -0.53101741    -2.21554341
H      2.55117698     0.03313301    -0.54216343
H      2.05600875    -2.34626346     0.23628029
H      2.02770584    -2.84940836    -1.46781835
H      3.53283100    -2.25728749    -0.73594829
H     -1.72645621     0.30524146    -1.89358553
H     -1.79615370    -0.64551061    -3.28357528
      17
Molecule      10349 -1538.71596896   COC(C[NH3+])C([O-])=O
C     -0.49531848     0.68587019     0.27662769
O      0.83226485     0.41205323    -0.20347976
C      0.93861546    -0.42339880    -1.37955530
C      1.23486204    -1.84697046    -0.89347047
N      2.13177019    -1.66888225     0.34099443
H      3.11819418    -1.59916934     0.09414961
H      1.78606598    -0.71990383     0.66363772
H      2.01635721    -2.38745231     1.05290197
C     -0.27007282    -0.50010221    -2.41174098
O     -0.90436528     0.54430613    -2.58734971
O     -0.34821795    -1.64314290    -2.90103781
H     -1.08132659     1.12970329    -0.52798612
H     -0.99455919    -0.22881732     0.62736487
H     -0.37146069     1.37129964     1.11850358
H      1.80913253    -0.02868119    -1.91828424
H      0.32917722    -2.35006464    -0.55720725
H      1.73822165    -2.46443175    -1.63055832
      18
Molecule      10350 -1681.12547789   COC(CO)C(C)=O
C      0.07611492     1.29083621     0.00734718
O     -0.03455376    -0.10543486    -0.20990565
C     -1.32333116    -0.63934664    -0.03257327
C     -1.28869934    -2.01892016    -0.71557935
O     -0.89161588    -1.89700595    -2.06025615
C     -1.73634016    -0.73884376     1.44416287
C     -3.13107803    -1.27385028     1.72082555
O     -0.98515577    -0.41171442     2.33174769
H      1.09787824     1.57051574    -0.25892756
H     -0.62328276     1.84799247    -0.63440906
H     -0.10629155     1.54890101     1.05503842
H     -2.07307880    -0.01832383    -0.55552675
H     -0.60789447    -2.67162652    -0.14564389
H     -2.28355731    -2.47284446    -0.70962057
H     -0.10321222    -1.33962646    -2.04280773
H     -3.86708257    -0.87893846     1.01363423
H     -3.13325084    -2.36536761     1.61520857
H     -3.41828795    -1.02555853     2.74348965
      17
Molecule      10351 -1576.57424273   COC(CO)C(N)=O
C      0.28398342     1.36910562     0.40870226
O      0.24306217    -0.01303405     0.09345642
C     -1.03757037    -0.54513871    -0.08947546
C     -0.83909235    -1.87308209    -0.84896381
O     -2.05645919    -2.41709827    -1.35357227
C     -1.79304917    -0.73105211     1.25205637
N     -2.97829570    -1.39535570     1.13420295
O     -1.37471488    -0.28286756     2.30106235
H      1.33954691     1.64853923     0.44405042
H     -0.21283263     1.96529788    -0.37343015
H     -0.18270150     1.57239058     1.37591784
H     -1.65255134     0.12084879    -0.72521599
H     -0.11459271    -1.69352434    -1.65151166
H     -0.41910220    -2.62874784    -0.17959090
H     -2.34025169    -1.87187401    -2.09499452
H     -3.14888364    -1.94960813     0.30563429
H     -3.44951781    -1.63565000     1.99255695
      17
Molecule      10352 -1586.37154807   NC(=O)C(CO)CO
N      0.03923254     1.27197959     0.19591674
C      0.06831493    -0.05123670    -0.08273159
O      1.09569511    -0.62226611    -0.43325781
C     -1.27424164    -0.79290145     0.04643965
C     -1.03617154    -2.31736978     0.06794287
O     -0.41939934    -2.78542234    -1.10437762
C     -2.10817122    -0.35673840     1.25459980
O     -2.59344831     0.97228677     1.04109976
H      0.89042756     1.79973759     0.09252540
H     -0.82127499     1.71280846     0.48695673
H     -1.85445861    -0.55966168    -0.85646626
H     -0.45389020    -2.57716429     0.96824370
H     -2.00364607    -2.82627895     0.14768249
H      0.41501618    -2.29164794    -1.14871437
H     -2.95327425    -1.04970230     1.37048466
H     -1.50417545    -0.40777374     2.17233209
H     -3.06252562     1.25404900     1.83238012
      22
Molecule      10354 -1983.68230592   CC(C)C(CO)CO
C     -1.54406077    -0.44856903    -0.20548906
C     -0.05610244    -0.08813760    -0.34694317
C      0.10595592     1.35503242    -0.84693390
C      0.76891809    -0.35278990     0.93899909
C      0.15926108     0.25148207     2.21385928
O      1.04669264     0.20503038     3.32557301
C      1.05322090    -1.84858380     1.15164396
O      1.76684114    -2.44458869     0.07569826
H     -2.05857800     0.21860573     0.49528319
H     -2.05054149    -0.35695502    -1.17174472
H     -1.68943090    -1.47614352     0.14167855
H      0.37509172    -0.75132416    -1.10632526
H     -0.30165789     2.08344306    -0.13642729
H      1.16001591     1.60430198    -1.01149823
H     -0.42130527     1.49946371    -1.79578233
H      1.74806452     0.13733038     0.79625897
H     -0.17973241     1.28069536     2.02649401
H     -0.71946625    -0.32329416     2.52488334
H      1.79764312     0.77211962     3.12299599
H      1.57907976    -1.97992031     2.10625585
H      0.11226275    -2.40574758     1.22091202
H      2.65288853    -2.06881202     0.06791893
      20
Molecule      10355 -1800.68109197   CC(O)C(CO)CO
C      0.63849224    -0.00915344    -1.29214867
C     -0.06378649     0.06297718     0.06346862
O     -1.38244641    -0.50827012    -0.01019543
C      0.65459600    -0.66843191     1.21782724
C      0.67328988    -2.20184840     1.06267030
O     -0.58539367    -2.80359092     1.27047523
C      2.07906293    -0.15011321     1.41966060
O      2.05738050     1.27107079     1.45910286
H      0.78914896    -1.04060054    -1.62319637
H      0.03821743     0.50366604    -2.05320447
H      1.60591818     0.49841540    -1.24979930
H     -0.14771819     1.11879349     0.34854021
H     -1.84054746    -0.11923447    -0.76116144
H      0.08038305    -0.45115098     2.12680953
H      1.09376242    -2.47252185     0.07852968
H      1.34918421    -2.62849254     1.81460488
H     -1.21189900    -2.28847845     0.74444131
H      2.47624755    -0.56530287     2.35811194
H      2.72864761    -0.51023674     0.60523160
H      2.95637869     1.58250239     1.59807909
      26
Molecule      10356 -2357.77772346   CCC(CC)C(C)C
C      0.24428112     1.55691462     0.34142467
C     -0.00797896     0.06754253     0.07720108
C      0.58952441    -0.47507543    -1.24096097
C      2.10294274    -0.17412761    -1.36062397
C      2.99984375    -0.84508607    -0.31236033
C      0.24623801    -1.97717570    -1.45139451
C     -1.27121545    -2.23056510    -1.47872204
C      0.87098237    -2.54892306    -2.73524986
H      1.30007007     1.77466506     0.52731548
H     -0.07610304     2.17052337    -0.50860088
H     -0.31632318     1.89247803     1.21984290
H      0.37257586    -0.52165986     0.92224463
H     -1.09017325    -0.09334424     0.06682777
H      0.10283725     0.07443313    -2.06310424
H      2.44604385    -0.45847604    -2.36051328
H      2.24637902     0.91069004    -1.30722069
H      2.93370588    -1.93684637    -0.35567474
H      4.04825449    -0.57419247    -0.47273159
H      2.73625115    -0.54070783     0.70563957
H      0.65763024    -2.54039193    -0.60134355
H     -1.75448161    -1.63129689    -2.26044658
H     -1.47977295    -3.28327497    -1.69634004
H     -1.75621252    -1.99453802    -0.52880411
H      0.55035699    -3.58463487    -2.88857250
H      0.55669909    -1.97416272    -3.61532424
H      1.96349810    -2.54694078    -2.70874546
      24
Molecule      10357 -2174.39686627   CCC(CC)C(C)O
C     -1.65532039    -0.13524732    -0.46563146
C     -0.17526762    -0.19627511    -0.07291734
C      0.77184347    -0.66215869    -1.20083775
C      2.22778702    -0.22643940    -0.92715905
C      2.48072294     1.26748494    -1.15692755
C      0.65210233    -2.18510392    -1.41376215
C      1.27441704    -2.68897061    -2.71820387
O      1.25241072    -2.81063102    -0.27838712
H     -1.81522131     0.56331733    -1.29508964
H     -2.04245930    -1.11070740    -0.77812113
H     -2.27020626     0.20250833     0.37482655
H      0.13183682     0.79876109     0.26693603
H     -0.03983601    -0.86813963     0.78244670
H      0.44535976    -0.19011271    -2.13957615
H      2.49096698    -0.50003836     0.10026508
H      2.91072777    -0.79312609    -1.56887774
H      2.27078991     1.54866521    -2.19545124
H      1.85851827     1.89815980    -0.51385088
H      3.52494983     1.52279715    -0.94978087
H     -0.42066467    -2.43602435    -1.44334786
H      0.80348474    -2.21292060    -3.58471835
H      2.34974081    -2.49528790    -2.75525359
H      1.12701725    -3.77104652    -2.81782026
H      1.15340323    -3.76239451    -0.37611988
      24
Molecule      10358 -2171.16770255   CCC(CO)C(C)C
C     -0.24364705     1.65659230    -0.30714783
C      0.04264569     0.17560602    -0.02959779
C      0.81508962    -0.54320513    -1.15510790
C      2.29290237    -0.14001249    -1.14730589
O      2.90091077    -0.63603085    -2.33396958
C      0.65254261    -2.08804898    -1.14755877
C      0.95526579    -2.73461621     0.21326786
C     -0.73340933    -2.51539506    -1.65139342
H      0.67400855     2.24050864    -0.42979863
H     -0.83443863     1.77653558    -1.22199391
H     -0.80904274     2.10731822     0.51483573
H      0.59389107     0.08053631     0.91524334
H     -0.91324467    -0.33483646     0.13202572
H      0.41481751    -0.19108744    -2.11663429
H      2.38174076     0.95547805    -1.09781648
H      2.78841430    -0.54519318    -0.25013405
H      3.84060558    -0.43717579    -2.29676600
H      1.39019040    -2.46405706    -1.86545783
H      0.21802700    -2.44824157     0.97129984
H      0.92959964    -3.82625035     0.13058175
H      1.94534468    -2.46075303     0.59166154
H     -0.93589982    -2.10983249    -2.64830843
H     -0.80432839    -3.60654721    -1.71439866
H     -1.53548696    -2.17801952    -0.98460171
      22
Molecule      10359 -1986.62720786   CCC(CO)C(C)O
C      0.62116803    -0.06150817     1.45267935
C      0.09390723    -0.13567129     0.01658707
C     -1.33477251    -0.70284838    -0.10994707
C     -1.95378584    -0.29295339    -1.45090796
O     -2.12952009     1.12095388    -1.42816495
C     -1.36941704    -2.22803678     0.09501342
C     -2.76875803    -2.80165926     0.33372616
O     -0.76123223    -2.81382875    -1.05902752
H      1.63189320     0.35842549     1.47635253
H     -0.01688602     0.57676276     2.07450810
H      0.66933421    -1.04585834     1.93104364
H      0.09125181     0.86989806    -0.41439952
H      0.76397249    -0.74727838    -0.59922841
H     -1.95725777    -0.25267058     0.67547646
H     -1.29079717    -0.60137664    -2.27008007
H     -2.91974158    -0.79598971    -1.60234449
H     -2.36658946     1.40519531    -2.31514349
H     -0.76106334    -2.45766931     0.98415967
H     -2.71253113    -3.88245982     0.51029995
H     -3.23110941    -2.34813216     1.21648727
H     -3.42470391    -2.63813762    -0.52547407
H     -0.73784876    -3.76711237    -0.93235144
      24
Molecule      10360 -2169.24313100   CCC(OC)C(C)C
C     -0.63017289     1.15760310    -0.27551311
C     -0.17201090    -0.29045352    -0.08502013
C      0.75292705    -0.48150716     1.12326163
O      0.02693996    -0.16590074     2.31614955
C      0.54369693     0.90097566     3.07840707
C      1.33916743    -1.90691965     1.23274760
C      2.38526612    -1.98419793     2.35332256
C      0.25515831    -2.97576950     1.43609799
H      0.22013588     1.82925047    -0.44119107
H     -1.29736721     1.24974224    -1.13804720
H     -1.17303421     1.50898361     0.60650486
H     -1.05001370    -0.93355278     0.03903658
H      0.35174322    -0.63942959    -0.98407493
H      1.59717352     0.21918953     1.02324462
H      0.55716623     1.84501391     2.51373466
H     -0.11298150     1.02445866     3.94455038
H      1.56326481     0.70170193     3.43960180
H      1.84868630    -2.10425245     0.27890823
H      1.92124643    -1.79655026     3.32679359
H      2.84606473    -2.97659546     2.39002658
H      3.18562765    -1.24969170     2.21003048
H     -0.42557404    -3.04337914     0.58274702
H      0.70995650    -3.96221713     1.57252534
H     -0.33895022    -2.74845731     2.32615593
      22
Molecule      10361 -1985.96016530   CCC(OC)C(C)O
C      0.09434073     1.05822766     0.73762254
C     -0.08138545    -0.33107922     0.12223227
C      0.57530032    -0.48581205    -1.25190842
O      1.97996322    -0.21260398    -1.13851216
C      2.46261504     0.85446083    -1.92658439
C      0.43796508    -1.92191388    -1.79890331
C      0.84091823    -2.04141835    -3.27040415
O      1.19510061    -2.81143272    -0.98978079
H      1.15459058     1.29518498     0.86226285
H     -0.35586251     1.83667501     0.11035567
H     -0.37981173     1.11339428     1.72220489
H      0.33997612    -1.09698953     0.78178302
H     -1.14868887    -0.56295627     0.01555331
H      0.11979336     0.21995225    -1.96171743
H      2.30180241     0.68475407    -3.00077434
H      1.99216734     1.80892992    -1.65159220
H      3.53791176     0.92952244    -1.74212904
H     -0.60773653    -2.23436126    -1.68706909
H      0.76222510    -3.08314809    -3.59212552
H      0.19836058    -1.42954154    -3.91336372
H      1.87821387    -1.72114620    -3.41347966
H      2.06329454    -2.39620361    -0.90072911
      22
Molecule      10362 -1983.40369172   COC(CO)C(C)C
C      0.06597333     1.30265013     0.13253024
O      0.08689026    -0.10383474     0.01418785
C      0.70705517    -0.60065206    -1.18015330
C      2.21253061    -0.71239654    -0.91045876
O      2.47412300    -1.56835410     0.18548663
C      0.02093693    -1.93622216    -1.51897757
C     -1.48227280    -1.72933335    -1.74807885
C      0.66834904    -2.62475537    -2.72854369
H      1.07342213     1.74256729     0.14936370
H     -0.49842950     1.76608045    -0.69027143
H     -0.43059693     1.53862084     1.07725611
H      0.53987918     0.11057536    -2.00655274
H      2.73766846    -1.12180795    -1.77770547
H      2.62298889     0.29545279    -0.73395451
H      1.85537795    -1.29636965     0.87523714
H      0.15531762    -2.58447840    -0.64502742
H     -1.98644852    -2.68909196    -1.89963113
H     -1.94360841    -1.22869550    -0.89463517
H     -1.66252613    -1.11808083    -2.64149798
H      1.69614793    -2.93591924    -2.52538223
H      0.10209965    -3.52120204    -2.99991941
H      0.67713222    -1.96606705    -3.60597886
      20
Molecule      10363 -1795.80220584   COC(CO)C(C)O
C      0.94256645     0.82862762     0.77728551
O      0.02256428     0.25331777    -0.13159967
C      0.58813387    -0.50333700    -1.18544988
C      1.00768749    -1.91011714    -0.73974372
O      2.14982697    -1.92962023     0.11023568
C     -0.47098790    -0.57286976    -2.30650759
C     -0.97832319     0.80470743    -2.72091648
O      0.03705491    -1.30375455    -3.42140411
H      1.49450150     0.07066801     1.34137883
H      1.66831604     1.47227332     0.25429396
H      0.35976124     1.44835534     1.46397426
H      1.47719561     0.02253915    -1.58859513
H      0.19063742    -2.34015372    -0.15095311
H      1.15680377    -2.53405236    -1.62957201
H      2.91707319    -1.69729318    -0.42219098
H     -1.31354649    -1.17109292    -1.93780476
H     -1.41760209     1.32696113    -1.86975725
H     -0.15317677     1.42067153    -3.10329637
H     -1.72666995     0.70543831    -3.51192228
H      0.63939640    -0.72266966    -3.89906518
      16
Molecule      10364 -1655.11270036   C#CC1(CCC1)C#C
C     -0.25042133    -1.32397574    -0.31299106
C     -0.13878175    -0.13671274    -0.16196796
C      0.03274258     1.29163740     0.06158867
C     -0.10241231     1.79354846     1.55547306
C      1.15143666     2.67786951     1.35004244
C      1.52117336     1.82440893     0.11260015
C     -0.79230348     2.07913519    -0.84994760
C     -1.45973750     2.75475411    -1.58652470
H     -0.36044453    -2.36990802    -0.45917053
H     -1.04593335     2.27749006     1.80953813
H      0.08046900     0.96397352     2.24131368
H      0.88602638     3.70068271     1.07326649
H      1.87562167     2.71089233     2.16563458
H      2.19830695     1.00422860     0.35920079
H      1.87376121     2.33298681    -0.78518087
H     -2.05553487     3.33755515    -2.24447663
      15
Molecule      10365 -1572.55441707   C#CC1(CCC1)C#N
C     -0.29745589    -1.27846797    -0.36106120
C     -0.15729457    -0.09926578    -0.17979768
C      0.04956406     1.31500973     0.08115116
C     -0.08413593     1.80726766     1.57743804
C      1.18358344     2.67511167     1.38400243
C      1.54115327     1.83610171     0.13266062
C     -0.76373358     2.13959535    -0.81723034
N     -1.39188019     2.81831238    -1.51052731
H     -0.43188486    -2.31800005    -0.53314226
H     -1.02102257     2.30088718     1.83655325
H      0.08266026     0.96334897     2.24885130
H      0.93517988     3.70677798     1.12516704
H      1.90810412     2.68161201     2.19916661
H      2.20501437     1.00099619     0.36224013
H      1.89832257     2.35263673    -0.75850862
      14
Molecule      10366 -1445.69522029   C#CC1(CCN1)C#N
C     -0.01004057    -1.22406879    -0.04117653
C     -0.04987189    -0.02326181    -0.02076314
C     -0.03729321     1.43826368     0.01795008
C     -0.21939228     2.02455009     1.46744509
C      1.31672594     2.19430581     1.47897221
N      1.31890076     2.05281941     0.00190764
C     -0.93817315     1.98374026    -1.01101714
N     -1.65672522     2.43013132    -1.79762598
H      0.01241956    -2.28606456    -0.06763212
H     -0.75971004     2.97062203     1.44689142
H     -0.66652093     1.34655370     2.19138672
H      1.70943405     3.15219973     1.82916988
H      1.82295137     1.38103875     2.01301397
H      2.03709956     1.45717602    -0.39625129
      14
Molecule      10367 -1463.92688040   C#CC1(CCO1)C#C
C     -0.16551791    -1.29750214    -0.12720508
C     -0.09704712    -0.09983614    -0.06342543
C     -0.00948407     1.35377597     0.05228438
C     -0.19361130     1.91635911     1.50491030
C      1.27243551     2.36053609     1.37561174
O      1.37305458     1.81981237     0.03897731
C     -0.81731453     2.01085286    -0.97225465
C     -1.48695547     2.57544150    -1.79443425
H     -0.22476469    -2.35568656    -0.19868401
H     -0.93087022     2.71478188     1.57520338
H     -0.39694049     1.14833277     2.24972956
H      1.44403214     3.44240118     1.38683645
H      1.97764916     1.87692890     2.06031409
H     -2.07328244     3.06556128    -2.53225309
      13
Molecule      10368 -1379.61721819   C#CC1(CCO1)C#N
C     -0.22303874    -1.30754025    -0.16367126
C     -0.11434750    -0.11532360    -0.07247454
C      0.01857491     1.32721761     0.07617703
C     -0.18713897     1.90371839     1.51788558
C      1.26043784     2.40493868     1.37150484
O      1.39308650     1.77882845     0.06977080
C     -0.77050758     2.02659447    -0.95684788
N     -1.39378269     2.60162147    -1.74131072
H     -0.31749284    -2.36186567    -0.25839063
H     -0.96281908     2.66356952     1.59897898
H     -0.34150644     1.12559003     2.26349301
H      1.37752363     3.49134751     1.30661226
H      1.98526249     2.00033842     2.08391779
      14
Molecule      10369 -1444.68744008   C#CC1(CNC1)C#N
C     -0.01118580    -1.23992754    -0.03681583
C     -0.02279022    -0.03951857    -0.02658701
C     -0.02613089     1.41431421    -0.00129602
C     -0.16201777     2.03282655     1.44267960
N      1.30286802     2.19846563     1.48579415
C      1.41163740     2.06117532     0.02138368
C     -0.93898603     1.96317062    -1.00097552
N     -1.65232154     2.42860785    -1.78198047
H     -0.00398912    -2.30209746    -0.04978724
H     -0.74172163     2.96395544     1.41597626
H     -0.57373866     1.36162264     2.20008610
H      1.62721143     3.08116767     1.86251831
H      2.22001299     1.41196007    -0.32319065
H      1.42531779     3.00299983    -0.54125025
      14
Molecule      10370 -1463.00381397   C#CC1(COC1)C#C
C     -0.04642697    -1.24314876    -0.07665295
C     -0.04571635    -0.04211621    -0.05171026
C     -0.01850358     1.41248746     0.00726610
C     -0.11210868     2.01651812     1.45627404
O      1.21702559     2.54786878     1.38326392
C      1.42066875     2.04459234     0.05679904
C     -0.91800784     2.01590607    -0.96580311
C     -1.65117492     2.54262800    -1.75835152
H     -0.05591594    -2.30472294    -0.10831156
H     -0.87235443     2.79677141     1.56449387
H     -0.22269016     1.26523020     2.24483661
H      2.23086034     1.31017980     0.00466697
H      1.58165226     2.84172104    -0.67610756
H     -2.30287118     2.99639800    -2.46363083
      13
Molecule      10371 -1379.08446265   C#CC1(COC1)C#N
C     -0.06590107    -1.24216499    -0.09717067
C     -0.05296948    -0.04224283    -0.05924167
C     -0.00941756     1.40765475     0.01716037
C     -0.10935762     2.02224035     1.46088072
O      1.21357114     2.56487496     1.37976353
C      1.42503397     2.04992375     0.06018401
C     -0.90897405     2.02498990    -0.95613319
N     -1.61205642     2.53856858    -1.71557584
H     -0.08535737    -2.30369282    -0.13952971
H     -0.87698027     2.79461533     1.57101414
H     -0.21144378     1.26810459     2.24701736
H      2.23184496     1.31215367     0.01658423
H      1.58914875     2.83910020    -0.68022527
      14
Molecule      10372 -1487.77726030   N#CC1(CCC1)C#N
N      0.10310891    -1.18816719     0.08649484
C      0.03339869    -0.03622396     0.03330494
C     -0.01531926     1.42525573     0.01028784
C     -0.19864872     2.03309299     1.45721815
C      1.33631676     2.21891421     1.54727108
C      1.42966481     2.06453737     0.00902441
C     -0.93734750     1.90075461    -1.01601419
N     -1.65458540     2.33144744    -1.81277417
H     -0.73652166     2.98014832     1.39148659
H     -0.68998595     1.38317937     2.18080196
H      1.69334165     3.15859042     1.96910632
H      1.81808444     1.39057895     2.07097606
H      2.21939512     1.43937118    -0.40674702
H      1.40661382     3.02153799    -0.51457824
      13
Molecule      10373 -1360.19329008   N#CC1(CCN1)C#N
N      0.07590719    -1.18383898     0.01449822
C     -0.00263197    -0.03089256     0.00347928
C     -0.01976387     1.44273871     0.02115850
C     -0.21064864     2.01224985     1.47544285
C      1.32558192     2.19358710     1.48961944
N      1.32328457     2.06256034     0.01100026
C     -0.93144817     1.94858373    -1.01415118
N     -1.65696697     2.37362548    -1.80545071
H     -0.75939385     2.95290241     1.45234765
H     -0.65590702     1.32854854     2.19507068
H      1.71017433     3.15259733     1.84366234
H      1.83831952     1.37989568     2.01582336
H      2.05637736     1.50478791    -0.41371724
      12
Molecule      10374 -1292.86654413   N#CC1(CCO1)C#N
N     -0.22608956    -1.24672307    -0.13871249
C     -0.13521782    -0.09715123    -0.07902818
C     -0.00825040     1.36295966     0.05427829
C     -0.20158864     1.91212873     1.50655491
C      1.27619329     2.33020165     1.38707979
O      1.36203180     1.79053048     0.03834648
C     -0.81216419     2.03877430    -0.97663809
N     -1.44640176     2.60473393    -1.75815575
H     -0.92611859     2.72149872     1.57682386
H     -0.42516961     1.14067404     2.24128760
H      1.46968793     3.40621856     1.39552325
H      1.97148779     1.82265569     2.06108748
      13
Molecule      10375 -1359.41266830   N#CC1(CNC1)C#N
N      0.03867651    -1.19399212     0.01818907
C      0.00514366    -0.03973683     0.00464399
C     -0.02282681     1.42078616     0.00275605
C     -0.15865459     2.03690063     1.44648368
N      1.30701254     2.18182022     1.48959313
C      1.41477873     2.06518881     0.02473431
C     -0.94293046     1.93240141    -1.00522990
N     -1.66062880     2.38044356    -1.79156497
H     -0.72843045     2.97351835     1.40617318
H     -0.58354158     1.37584854     2.20513837
H      1.65111157     3.04743074     1.88763069
H      2.22535890     1.42636275    -0.33295127
H      1.41358619     3.01203860    -0.52933731
      12
Molecule      10376 -1292.88599693   N#CC1(COC1)C#N
N     -0.06217824    -1.19342275    -0.09180474
C     -0.05802198    -0.03887862    -0.06454640
C     -0.01750854     1.41744921     0.00856809
C     -0.11019171     2.01204434     1.46128192
O      1.22045081     2.53279032     1.38678079
C      1.42570055     2.03966792     0.05936782
C     -0.91701704     2.02692111    -0.96471295
N     -1.61697431     2.54625983    -1.72239530
H     -0.86804199     2.79347709     1.57007446
H     -0.22794650     1.25385803     2.24108601
H      2.22772595     1.29804584    -0.00032532
H      1.58754012     2.83765007    -0.67127480
      16
Molecule      10377 -1633.35380953   O=CC1(CCC1)C#C
O     -0.11921457     0.07836101    -0.36487337
C      0.03421231     1.18507127     0.07954373
C      1.34914141     1.95916012     0.03984069
C      2.51631953     1.12756251    -0.58007882
C      2.21197584     1.75539002    -1.96500358
C      1.36332587     2.84985394    -1.27073180
C      1.55621432     2.63882396     1.30180019
C      1.70823646     3.19593806     2.35724376
H     -0.80503000     1.75437546     0.53506331
H      3.47963348     1.43793476    -0.17267672
H      2.40180433     0.04723244    -0.48762758
H      3.06517998     2.10290470    -2.54970565
H      1.60487555     1.09413804    -2.58642656
H      0.38862373     3.09817668    -1.69909543
H      1.91528153     3.77382175    -1.08951329
H      1.85611636     3.68876862     3.28630236
      15
Molecule      10378 -1549.96282117   O=CC1(CCC1)C#N
O     -0.13397667     0.07489602    -0.44436924
C     -0.00090398     1.15308261     0.06756684
C      1.30856887     1.94128135     0.04943283
C      2.50528599     1.13292381    -0.54236934
C      2.23086669     1.77103828    -1.92906283
C      1.34364621     2.84559208    -1.25161907
C      1.49583722     2.63074022     1.31445072
N      1.63920418     3.17969719     2.32233235
H     -0.84591966     1.68163296     0.55697480
H      3.45346234     1.44791866    -0.10467644
H      2.39732435     0.05136276    -0.46213670
H      3.09579927     2.14032773    -2.48129035
H      1.65436179     1.10671433    -2.57505919
H      0.37423076     3.07461091    -1.70017397
H      1.87095171     3.77969325    -1.05164619
      14
Molecule      10379 -1423.93946700   O=CC1(CCN1)C#N
O     -0.08157169     0.01178842     0.21848315
C     -0.00659923     1.16587931    -0.10500788
C      1.30912567     1.95426503    -0.02930603
C      1.37771610     2.78493625     1.30405857
C      2.31147146     1.66102931     1.81306038
N      2.46360816     1.16403788     0.41899492
C      1.48627468     2.70245203    -1.27716922
N      1.58627495     3.30088456    -2.26094418
H     -0.88422954     1.74634174    -0.45779603
H      1.87054558     3.74564244     1.15866212
H      0.43008301     2.93307315     1.82362521
H      3.25184653     1.97974498     2.26967789
H      1.80457173     0.95988946     2.48478643
H      2.30203306     0.16661243     0.30683769
      14
Molecule      10380 -1442.08515832   O=CC1(CCO1)C#C
O     -0.79313132     0.79681830     0.45940544
C      0.19749634     0.86947467    -0.21498811
C      1.33106169     1.88145564     0.01440799
C      1.32029813     2.55669195     1.40538301
C      2.52895574     1.64990663     1.70291235
O      2.51228253     1.09876423     0.35835479
C      1.50038348     2.71033869    -1.16447999
C      1.59406525     3.37546009    -2.16193496
H      0.41009129     0.16774300    -1.04809666
H      1.53143620     3.62450848     1.38671493
H      0.40905848     2.35701790     1.96851831
H      3.47378120     2.16399770     1.90538363
H      2.36916793     0.87252790     2.45741252
H      1.69189258     3.97279569    -3.03523969
      13
Molecule      10381 -1356.52800727   O=CC1(CCO1)C#N
O     -0.79050331     0.75859727     0.49875159
C      0.17798644     0.83932524    -0.20290034
C      1.31393205     1.85491593     0.02717600
C      1.31114266     2.55023677     1.40619117
C      2.55016793     1.67742201     1.68777648
O      2.50002577     1.09378169     0.35269375
C      1.48689083     2.69864202    -1.15699255
N      1.58883653     3.35714439    -2.10154138
H      0.37636479     0.14498278    -1.04407426
H      1.48826752     3.62376682     1.37746581
H      0.41590044     2.32600097     1.98503953
H      3.48863696     2.21727123     1.84220570
H      2.43337980     0.91140451     2.45980366
      14
Molecule      10382 -1421.51665294   O=CC1(CNC1)C#N
O     -0.12928320     0.01594485    -0.27751629
C     -0.02876960     1.17065091     0.02532214
C      1.29351725     1.94771565     0.01281836
C      2.48164570     1.15262390    -0.59956753
N      2.20625934     1.79868574    -1.90303314
C      1.40154058     2.85760620    -1.26673182
C      1.48418749     2.61220184     1.28847561
N      1.61836619     3.13966922     2.30895077
H     -0.90473575     1.78392255     0.32531650
H      3.43631606     1.42368389    -0.13399192
H      2.35103406     0.06824264    -0.59528508
H      3.02216146     2.12391428    -2.40767322
H      0.45961521     3.09257159    -1.77478773
H      1.93078198     3.79177902    -1.04118295
      14
Molecule      10383 -1440.49002925   O=CC1(COC1)C#C
O     -0.17634012     0.06631064    -0.28578581
C     -0.01079711     1.18563937     0.11599829
C      1.31409320     1.94433073     0.02680097
C      2.45461823     1.13964172    -0.65075034
O      2.33207523     1.89591016    -1.87166283
C      1.38617393     2.79713744    -1.29204059
C      1.58193133     2.63295342     1.27007565
C      1.77051756     3.19424948     2.31669353
H     -0.83324257     1.77503386     0.57431192
H      3.43356889     1.26763764    -0.17784268
H      2.22504281     0.08055063    -0.79434395
H      0.45631316     2.86341174    -1.86992111
H      1.79416866     3.80159116    -1.13027421
H      1.95448726     3.69273983     3.23657024
      13
Molecule      10384 -1355.75366059   O=CC1(COC1)C#N
O     -0.19431091     0.09289153    -0.36160921
C     -0.02900736     1.17606136     0.12581893
C      1.29382819     1.94291003     0.03272928
C      2.45672842     1.14747716    -0.61869374
O      2.35923677     1.90514623    -1.83870777
C      1.38051370     2.78881018    -1.29202845
C      1.56136130     2.66180863     1.26401090
N      1.75206477     3.22992072     2.25276911
H     -0.83964343     1.72080490     0.65181914
H      3.42400104     1.27430734    -0.12278825
H      2.22733923     0.08935915    -0.76727626
H      0.45963612     2.82164569    -1.88518511
H      1.75853166     3.80478225    -1.13291342
      16
Molecule      10385 -1607.68804473   O=CC1(CCC1)C=O
O     -0.15093975     0.01124110    -0.38684337
C     -0.01816475     1.12195588     0.06066310
C      1.28350522     1.89594315     0.04491670
C      2.48457029     1.10915717    -0.56214423
C      2.23537511     1.79196659    -1.93128497
C      1.34475534     2.84150759    -1.22118108
C      1.52892460     2.60707398     1.35236460
O      0.79916210     2.57897889     2.31026248
H     -0.87512454     1.67907816     0.49114333
H      3.43386817     1.40425717    -0.10612174
H      2.37631815     0.02539002    -0.51723056
H      3.10686427     2.17291031    -2.46668404
H      1.66039178     1.15264630    -2.60410791
H      0.38439703     3.10126735    -1.67347128
H      1.87994091     3.76749031    -0.98917390
H      2.47836501     3.19300559     1.36787582
      15
Molecule      10386 -1484.73634941   O=CC1(CCN1)C=O
O     -0.07536390    -0.07941747     0.22850349
C     -0.00111886     1.07241922    -0.11539062
C      1.29070852     1.87143873    -0.04146767
C      1.31772224     2.78623957     1.23835144
C      2.31888231     1.75174208     1.80724888
N      2.45427729     1.13079975     0.46101012
C      1.51619244     2.60993223    -1.35090673
O      0.70658355     3.35783152    -1.83700189
H     -0.87094356     1.63604639    -0.50896287
H      1.73886368     3.77311091     1.04167658
H      0.36749902     2.90174442     1.76157655
H      3.25758435     2.15034245     2.20269492
H      1.86728879     1.09483691     2.55841035
H      2.29204751     0.12693068     0.45880265
H      2.50870737     2.40789085    -1.80877631
      14
Molecule      10387 -1416.73691332   O=CC1(CCO1)C=O
O     -0.23169757    -0.01961076     0.32271822
C     -0.07520916     1.08669427    -0.11203941
C      1.24240499     1.85812990    -0.00876535
C      1.27567437     2.77909136     1.25440332
C      2.37646700     1.80390796     1.72207356
O      2.33474382     1.07658754     0.47214820
C      1.54886893     2.54635656    -1.32543783
O      0.80008532     3.33481906    -1.84301365
H     -0.88399933     1.66828642    -0.60388550
H      1.59753437     3.80106284     1.05215352
H      0.35951155     2.79674305     1.84590186
H      3.36305439     2.24265760     1.90252632
H      2.09921963     1.16457417     2.56620336
H      2.52592791     2.25134569    -1.76544872
      14
Molecule      10388 -1414.48415432   O=CC1(COC1)C=O
O     -0.13487605    -0.04550413    -0.24620256
C      0.00979072     1.07696704     0.15654301
C      1.30798354     1.86422628     0.03729423
C      2.46550275     1.16746128    -0.69153863
O      2.38531984     2.08625972    -1.80310479
C      1.30252953     2.81302870    -1.21241381
C      1.59310719     2.56917507     1.34455596
O      0.84606909     3.38759407     1.81730708
H     -0.81147084     1.64925739     0.63535975
H      3.43649558     1.22331587    -0.18233803
H      2.25623557     0.13528150    -0.98723383
H      0.38962340     2.77694746    -1.81927649
H      1.55123287     3.85738095    -0.99194739
H      2.53746312     2.27420186     1.85291351
      24
Molecule      10389 -2221.37975524   CCC1(CC)CCC1
C      0.56649393     1.46095616     0.21820871
C      0.17435601    -0.00180881    -0.01822012
C      0.59924505    -0.58500414    -1.37848600
C      0.04447980     0.19438479    -2.57721111
C     -1.48547998     0.26136071    -2.65034346
C      2.13795406    -0.87244990    -1.43642848
C      1.86263431    -2.36203368    -1.10154698
C      0.36139124    -2.13254417    -1.41945116
H      1.64250634     1.61596060     0.08399907
H      0.04781276     2.13879460    -0.46688058
H      0.31416049     1.76987141     1.23750086
H      0.61469265    -0.62072004     0.77435963
H     -0.91197707    -0.11001733     0.09407203
H      0.45758867     1.21144042    -2.57813229
H      0.42275008    -0.27963032    -3.49223877
H     -1.81061339     0.74794855    -3.57526017
H     -1.92791212    -0.74082111    -2.63064557
H     -1.91165280     0.82667995    -1.81557914
H      2.54127041    -0.73875007    -2.44483995
H      2.77214440    -0.31553805    -0.74082256
H      2.38605283    -3.10828901    -1.70371940
H      2.03845809    -2.59587756    -0.04830279
H     -0.36605206    -2.53645427    -0.70911366
H      0.09093094    -2.48011703    -2.42138383
      22
Molecule      10390 -2037.44480719   CCC1(CC)CCO1
C      0.00945931     1.55329125    -0.15169258
C     -0.11496188     0.03653373     0.02716781
C      0.80501026    -0.55155583     1.10434364
C      0.45442672    -0.06229391     2.51309580
C      1.43381231    -0.48819734     3.61015042
C      1.05662094    -2.07548031     0.93541497
C      2.48368056    -1.66064828     0.53645154
O      2.20384445    -0.26804005     0.77815655
H      1.05896328     1.82988899    -0.28642058
H     -0.54697514     1.88344070    -1.03406160
H     -0.38165325     2.10735663     0.70663611
H     -1.15166847    -0.24197260     0.25997086
H      0.13065801    -0.45227394    -0.92339433
H      0.40488252     1.03226874     2.49636213
H     -0.55939375    -0.41330634     2.74841224
H      1.45413543    -1.57380632     3.75084274
H      2.44662012    -0.15928365     3.36374593
H      1.15308089    -0.04234221     4.56904810
H      0.98634336    -2.66523345     1.85017973
H      0.46190954    -2.55557079     0.15599665
H      3.28970336    -2.03203474     1.18055898
H      2.75548889    -1.84802367    -0.51008396
      22
Molecule      10391 -2029.82935227   CCC1(CC)COC1
C     -0.17256196     1.48660586    -0.21612478
C      0.03254811    -0.01571687     0.01103623
C      0.77617181    -0.44165749     1.29194691
C      0.87167765    -1.97611375     1.32186105
C      1.57988356    -2.61878236     2.51979275
C      2.07828951     0.35768194     1.56590039
O      1.45908837     1.08753794     2.64310037
C      0.27734071     0.26532516     2.58068426
H      0.77518250     2.02831339    -0.28380726
H     -0.71019812     1.65051829    -1.15516496
H     -0.76038858     1.94953260     0.58162447
H     -0.94820898    -0.51088634     0.01073313
H      0.57586672    -0.43265949    -0.84805680
H     -0.14850960    -2.37874532     1.25737514
H      1.37296838    -2.30079398     0.39972094
H      2.62440422    -2.30345311     2.60131374
H      1.08757414    -2.38197458     3.46776750
H      1.57640516    -3.70821853     2.41488536
H      2.92928116    -0.23997194     1.91655408
H      2.42720044     1.01965499     0.76458728
H     -0.63783212     0.86246938     2.49163156
H      0.18483995    -0.38071149     3.46296512
      22
Molecule      10392 -2032.39084593   CCC1(CCC1)OC
C     -0.53918096     1.18508401     0.34573594
C     -0.03691272    -0.24811779     0.15057797
C      0.96912930    -0.70081385     1.21772001
C      0.32964423    -0.98637469     2.60209650
C      0.32161319    -2.50004040     2.26084322
C      1.32862820    -2.21849745     1.11281708
O      2.06125144     0.19424558     1.34680456
C      2.91063813     0.28463900     0.22396918
H      0.29021075     1.89715026     0.32981142
H     -1.24505380     1.46279675    -0.44287848
H     -1.05147063     1.30284772     1.30619827
H     -0.88210601    -0.94740491     0.15892170
H      0.41991291    -0.35063485    -0.84227235
H      1.04276749    -0.74435614     3.39319734
H     -0.62637388    -0.50669977     2.82504258
H      0.64701944    -3.18564214     3.04555859
H     -0.64843284    -2.84119559     1.89003627
H      1.15957689    -2.71501689     0.15339770
H      2.36101259    -2.39112902     1.42850564
H      3.77439564     0.88191462     0.52741980
H      3.26680812    -0.70305971    -0.10419148
H      2.43190200     0.78009994    -0.63279832
      22
Molecule      10393 -2033.83662774   CCC1(CO)CCC1
C     -1.75778214    -0.30207341    -0.30872850
C     -0.28270612     0.00751680    -0.02934468
C      0.70866949    -0.61466113    -1.01821874
C      0.49386100    -0.12038309    -2.44627039
O      0.63540178     1.29411610    -2.46138455
C      2.21330780    -0.51701161    -0.60806257
C      2.39258713    -2.02091197    -0.94927341
C      0.84727113    -2.17181131    -0.99440829
H     -2.09982363     0.15988317    -1.23993477
H     -1.93596830    -1.38089710    -0.38419990
H     -2.39303472     0.08113446     0.49596940
H     -0.13159015     1.09269716    -0.02102447
H     -0.02559334    -0.35175091     0.97534754
H      1.23115732    -0.59618843    -3.11283720
H     -0.50442447    -0.42410362    -2.79923235
H      0.52149115     1.59978725    -3.36561871
H      2.81632872     0.20578707    -1.16226638
H      2.33082286    -0.31535169     0.46066060
H      2.85883688    -2.18121114    -1.92496007
H      2.92469463    -2.63343738    -0.21779918
H      0.44047733    -2.60037581    -0.07371234
H      0.42344381    -2.72117311    -1.84110850
      20
Molecule      10394 -1851.27090536   CCC1(CO)CCO1
C      0.55765855    -1.04259205    -1.75365457
C      0.14335968    -0.27653524    -0.49267636
C     -1.31894135    -0.46034200    -0.10143325
C     -2.30243291     0.20383209    -1.06911523
O     -2.15084323     1.60821247    -1.03711742
C     -1.75549178    -1.85520160     0.40916648
C     -2.11621615    -1.11839807     1.71248032
O     -1.56573427     0.12437951     1.22200944
H      1.63048560    -0.92979082    -1.93463973
H      0.35023031    -2.11475634    -1.66176164
H      0.03663129    -0.67698909    -2.64368973
H      0.75666814    -0.59569245     0.35744169
H      0.32008415     0.79584699    -0.62897419
H     -2.12745602    -0.11997053    -2.10038939
H     -3.32848403    -0.09429309    -0.79788969
H     -2.18323367     1.84307869    -0.09999914
H     -2.58164541    -2.32544017    -0.12804516
H     -0.93637957    -2.56994399     0.50622172
H     -3.19040898    -1.03743361     1.92003198
H     -1.60635494    -1.45497122     2.62179049
      20
Molecule      10395 -1843.38311133   CCC1(CO)COC1
C      0.07607210     1.57898657    -0.07865635
C     -0.03611295     0.06498066     0.14010918
C     -1.45554095    -0.51054128     0.05074142
C     -2.38220400     0.08067224     1.10545613
O     -3.65018401    -0.55209673     1.01186208
C     -2.02451309    -0.57500881    -1.39176156
O     -1.84009441    -2.00270525    -1.44972190
C     -1.47001386    -2.05812963    -0.05761815
H      1.12588670     1.88548945    -0.11260936
H     -0.38563793     1.88140132    -1.02502069
H     -0.40339224     2.14965963     0.72244474
H      0.57824358    -0.45078594    -0.60768831
H      0.39260539    -0.19688079     1.11730071
H     -1.93670479    -0.06952782     2.10358851
H     -2.47790583     1.16600027     0.95032109
H     -4.24389620    -0.13702337     1.64350929
H     -3.08135785    -0.29652098    -1.47402638
H     -1.44591901    -0.05442130    -2.16567177
H     -0.50376724    -2.55645814     0.09309479
H     -2.23853714    -2.54857666     0.54955041
      20
Molecule      10396 -1840.22862123   CCC1(COC1)OC
C      0.09607531     1.51512026     0.06130250
C     -0.01850756    -0.00055880    -0.11974562
C      0.73297857    -0.53115188    -1.33941361
C      2.27994459    -0.55767231    -1.16242531
O      2.25990118    -1.98563012    -0.97011351
C      0.87195155    -2.07773939    -1.34723650
O      0.15794449     0.10273015    -2.45804745
C      0.74458876    -0.10201438    -3.72564961
H      1.13824343     1.82490973     0.19769609
H     -0.29827065     2.03847377    -0.81249194
H     -0.46260204     1.84408399     0.94243690
H      0.36335378    -0.52081427     0.76623889
H     -1.07247169    -0.28471400    -0.22724674
H      2.86154083    -0.27174583    -2.04724761
H      2.67954135    -0.02737622    -0.29044686
H      0.27306577    -2.62204439    -0.60758348
H      0.74028670    -2.55159869    -2.32852822
H      0.07489257     0.36429656    -4.45239582
H      1.73209185     0.37092517    -3.81150967
H      0.84659486    -1.16514948    -3.98061439
      20
Molecule      10397 -1845.59570972   COC1(CO)CCC1
C     -1.56240205    -0.05161237    -0.24949936
O     -0.16912101     0.19135524    -0.17783301
C      0.64951350    -0.65884607    -0.97401472
C      0.49334350    -0.28904823    -2.44948632
O      0.74843687     1.08580265    -2.65538224
C      2.12047003    -0.63751253    -0.49769903
C      2.16011383    -2.18131066    -0.66807690
C      0.60564654    -2.18942846    -0.70026538
H     -1.99006398     0.20850933    -1.22778737
H     -1.80367131    -1.10139229    -0.03418687
H     -2.03028899     0.57801125     0.51120033
H      1.21064670    -0.85316692    -3.05537168
H     -0.51408445    -0.56969260    -2.80037663
H      0.36347172     1.53758667    -1.89355001
H      2.81268088    -0.02820419    -1.08163922
H      2.16920771    -0.33857334     0.55178703
H      2.59684033    -2.48635895    -1.62212417
H      2.63844983    -2.75516125     0.12742283
H      0.18285887    -2.39540339     0.28672330
H      0.10922451    -2.82375684    -1.44009341
      18
Molecule      10398 -1653.36571400   COC1(CO)COC1
C     -1.47091373    -0.13432228    -0.12317472
O     -0.07124711     0.09340631    -0.14104464
C      0.66091756    -0.66514780    -1.08656538
C      0.39652290    -0.16868448    -2.50473565
O      0.65706084     1.21635211    -2.60535414
C      2.15365156    -0.74448876    -0.72118126
O      2.13585833    -2.18437997    -0.85153011
C      0.69722519    -2.20390953    -0.92418691
H     -1.96819057     0.21363907    -1.03836481
H     -1.70763254    -1.19752724     0.01956302
H     -1.86749469     0.42867672     0.72448675
H      1.06489633    -0.68517763    -3.20129753
H     -0.63645675    -0.41176382    -2.80579938
H      0.30442730     1.61245346    -1.79867123
H      2.85795493    -0.26866144    -1.40985152
H      2.35345923    -0.42324179     0.30810966
H      0.24054505    -2.55639091     0.01050373
H      0.33193102    -2.80934066    -1.76223556
      20
Molecule      10399 -1848.99743855   OCC1(CO)CCC1
O     -0.05469209     1.56597797     0.16389695
C      0.07481957     0.14444659     0.27494301
C     -1.27292536    -0.50082540    -0.00824550
C     -2.34545543    -0.01853583     0.98161934
O     -2.75044250     1.31833212     0.77296842
C     -1.77684901    -0.45683814    -1.48333956
C     -2.08248766    -1.97739544    -1.40266597
C     -1.23578572    -2.05742780    -0.10181275
H      0.76590086     1.97659016     0.45092430
H      0.82477588    -0.22473203    -0.44105670
H      0.41073687    -0.13546579     1.28654218
H     -3.24687861    -0.63343142     0.87479824
H     -1.97209868    -0.17621846     2.01024339
H     -1.93693113     1.83325927     0.68524007
H     -2.61093210     0.22043155    -1.67433448
H     -0.97217846    -0.22663548    -2.18748191
H     -3.14078134    -2.18521919    -1.22616356
H     -1.75187326    -2.59544038    -2.24026694
H     -0.22574006    -2.43803979    -0.28426980
H     -1.65854825    -2.60639725     0.74497248
      18
Molecule      10400 -1662.76768838   OCC1(CO)CCO1
O      0.48158516     0.79577817    -1.11199871
C      0.06215705     0.28336792     0.13771031
C     -1.28109340    -0.46257106     0.08115315
C     -2.26134412     0.22122655    -0.86489498
O     -2.33297528     1.62230792    -0.63118785
C     -1.27855084    -2.00660406    -0.02517400
C     -1.91555766    -1.97063672     1.37688184
O     -1.82729466    -0.52872155     1.43378682
H     -0.10374277     1.53929116    -1.30115439
H      0.84915264    -0.39171737     0.48864618
H     -0.04517314     1.07637346     0.89100675
H     -1.91719780     0.09600021    -1.89580528
H     -3.24948628    -0.25187777    -0.77105814
H     -2.60716038     1.73742220     0.28638036
H     -1.90305931    -2.42254041    -0.81866751
H     -0.28601569    -2.45609739    -0.07946308
H     -2.95383351    -2.31981153     1.43063032
H     -1.34290591    -2.44146312     2.18382613
      18
Molecule      10401 -1658.10654804   OCC1(CO)COC1
O     -0.00221550     1.46253555    -0.00625110
C      0.03633288     0.04215494     0.14770813
C     -1.38413407    -0.49677937     0.05645450
C     -2.30343506     0.09525607     1.12962882
O     -2.62929526     1.44878649     0.89038483
C     -1.99426234    -0.50700132    -1.36550547
O     -2.01536859    -1.95252086    -1.39540200
C     -1.44341584    -2.03811429    -0.07861842
H      0.88123900     1.81612332     0.13169700
H      0.65991093    -0.41198445    -0.63668444
H      0.46928612    -0.23221724     1.12289056
H     -3.25159283    -0.45433538     1.13731130
H     -1.83989806    -0.04608398     2.12285270
H     -1.79355271     1.90193309     0.71638977
H     -2.99684206    -0.07263624    -1.44041988
H     -1.36094243    -0.08756175    -2.15649515
H     -0.47277503    -2.55327881    -0.08130743
H     -2.10732681    -2.54635319     0.63312021
      20
Molecule      10402 -1940.68410209   CCC1(CCC1)C#C
C      0.15663468     1.41654574     0.23014051
C      0.08016352    -0.07274698    -0.11167913
C      0.69521676    -0.44863352    -1.47718547
C      2.26796212    -0.40694965    -1.47279815
C      2.29449879    -1.94012344    -1.24359734
C      0.80109639    -2.00656243    -1.65527330
C      0.04304587     0.26110529    -2.56540149
C     -0.49367067     0.83443922    -3.47760207
H      1.19280937     1.76919396     0.26650990
H     -0.37327405     2.01587857    -0.51561064
H     -0.29370428     1.61295646     1.20795814
H      0.58988518    -0.65918184     0.66318771
H     -0.96717065    -0.39851698    -0.10898407
H      2.66300224    -0.12262598    -2.45001265
H      2.72998902     0.22656829    -0.71161145
H      2.99653991    -2.51419598    -1.85146939
H      2.45518642    -2.20672055    -0.19598889
H      0.12679931    -2.59981296    -1.03198963
H      0.66691243    -2.30042602    -2.69809011
H     -0.96503767     1.34111910    -4.28282338
      19
Molecule      10403 -1859.41221321   CCC1(CCC1)C#N
C      0.10618804     1.42521088    -0.24686481
C     -0.10968639    -0.07352868    -0.02570592
C     -1.58548062    -0.48706005     0.14769568
C     -2.41291161    -0.45144862    -1.18757170
C     -2.21797694    -1.98394164    -1.32647460
C     -1.77709186    -2.04456811     0.15941169
C     -2.18975282     0.21604406     1.27410728
N     -2.67826382     0.76589043     2.16717497
H      1.16994331     1.64378934    -0.37716310
H     -0.41702863     1.78103128    -1.14043025
H     -0.25618739     2.00592118     0.60651732
H      0.29494706    -0.64050929    -0.87275004
H      0.44491482    -0.40170009     0.86147233
H     -3.45405737    -0.17400296    -1.01333370
H     -2.00806942     0.18560048    -1.97671294
H     -3.10092060    -2.56511372    -1.59701551
H     -1.41191599    -2.24513942    -2.01611764
H     -0.88195501    -2.62169203     0.40297933
H     -2.58586051    -2.35075827     0.82549582
      18
Molecule      10404 -1733.33050066   CCC1(CCN1)C#N
C      0.02015698     1.45585693     0.22168496
C     -0.12228779    -0.05998211     0.06324363
C     -1.57408545    -0.53958367    -0.13339338
C     -1.73707137    -2.08787307     0.00772196
C     -2.29984347    -1.80037325     1.42048912
N     -2.47528080    -0.37988371     1.03684268
C     -2.13213282     0.04062897    -1.36594271
N     -2.55084619     0.48572315    -2.34722356
H      1.06880935     1.72890939     0.36855386
H     -0.34680816     1.98197726    -0.66441453
H     -0.53805043     1.82879084     1.08761832
H      0.47019098    -0.40152780    -0.79410317
H      0.27670258    -0.57346046     0.94653310
H     -2.47695037    -2.50064117    -0.67766999
H     -0.81176715    -2.66073636    -0.06058491
H     -3.23339306    -2.30150257     1.69194661
H     -1.56521576    -1.97552848     2.21692501
H     -2.17969989     0.31533927     1.71378389
      18
Molecule      10405 -1753.10583406   CCC1(CCO1)C#C
C      0.18752472     1.50449088    -0.12299084
C      0.00950937    -0.00036671     0.08785102
C      0.66728863    -0.50893063     1.37471135
C      0.87138999    -2.05149623     1.47071438
C      2.37350658    -1.71820628     1.47644990
O      2.11349953    -0.30579894     1.33522938
C      0.07607844     0.09309616     2.56819444
C     -0.42114703     0.57005209     3.55368599
H      1.24997657     1.76313437    -0.12941908
H     -0.24810835     1.81668217    -1.07652695
H     -0.29627695     2.07361402     0.67597406
H     -1.05453655    -0.26597898     0.11724567
H      0.45912849    -0.55179463    -0.74609160
H      0.48113522    -2.51466533     2.37612019
H      0.51386499    -2.59584897     0.59503797
H      2.89803845    -1.94241180     2.41279124
H      2.96059421    -2.10973609     0.63787526
H     -0.85211756     0.99757861     4.42526521
      17
Molecule      10406 -1670.23316853   CCC1(CCO1)C#N
C     -0.21392863     1.51138285    -0.09074836
C      0.06406913     0.00754602    -0.03339307
C      0.84103945    -0.50631442    -1.24598176
C      0.87642279    -2.04574687    -1.47078786
C      0.18853099    -1.72375071    -2.81061955
O      0.11033778    -0.31561640    -2.48159926
C      2.17290106     0.12386804    -1.32852949
N      3.22333730     0.60301413    -1.38382776
H      0.71557176     2.08831088    -0.07321450
H     -0.75545865     1.76454614    -1.00616854
H     -0.82069896     1.82160522     0.76420733
H      0.62715159    -0.25185494     0.87166276
H     -0.87794023    -0.55117944    -0.00151000
H      1.86659305    -2.49566849    -1.52963326
H      0.26408938    -2.59327044    -0.75305998
H      0.80304320    -1.89492457    -3.70117824
H     -0.80460845    -2.15603574    -2.96794711
      18
Molecule      10407 -1749.97707185   CCC1(COC1)C#C
C      0.08249924     1.50799739     0.17903856
C     -0.02024617     0.00393957    -0.08049633
C      0.69082664    -0.46430042    -1.36527920
C      2.24529253    -0.51475373    -1.23327970
O      2.22895961    -1.94394603    -1.07488210
C      0.83897699    -2.01491053    -1.43690788
C      0.16500712     0.18037534    -2.55519308
C     -0.27323300     0.70683784    -3.54403271
H      1.12551521     1.82904512     0.27374610
H     -0.37014111     2.07836286    -0.63691571
H     -0.43048967     1.77497928     1.10757117
H      0.41339715    -0.55401099     0.75829304
H     -1.07455692    -0.29067090    -0.14470271
H      2.78089785    -0.20322734    -2.13784903
H      2.67013494    -0.00602380    -0.36037225
H      0.24684776    -2.58165377    -0.70893399
H      0.69145042    -2.43315722    -2.43974465
H     -0.65668586     1.17114687    -4.41882896
      17
Molecule      10408 -1667.40498335   CCC1(COC1)C#N
C      0.07015154     1.51862954    -0.14892899
C     -0.04946451     0.00765185     0.06147581
C     -1.49930547    -0.50793468     0.08710183
C     -2.18676251    -0.56967849    -1.31178822
O     -2.02842650    -1.99662776    -1.36974779
C     -1.61715946    -2.05976128     0.00566621
C     -2.27813028     0.12144332     1.14538470
N     -2.89384548     0.61946295     1.98802244
H      1.12104778     1.81935446    -0.17586766
H     -0.38763327     1.83075873    -1.09373542
H     -0.41869362     2.07040491     0.65944927
H      0.46856661    -0.53072543    -0.74070421
H      0.43750831    -0.27956792     1.00072770
H     -3.24011408    -0.26628916    -1.31363218
H     -1.65369321    -0.05793356    -2.12009861
H     -0.67695436    -2.60647467     0.13758785
H     -2.38982406    -2.49034779     0.65324285
      18
Molecule      10409 -1731.00620558   CNC1(CCC1)C#N
C      0.03161619     1.47566571     0.09394272
N     -0.10494631     0.03602194    -0.11979262
C      0.68818242    -0.50394755    -1.20361529
C      2.27058115    -0.50775870    -1.15252321
C      2.24709442    -1.96371858    -1.68279755
C      0.75292432    -2.06347214    -1.28195787
C      0.22655328     0.06465817    -2.47826397
N     -0.10687762     0.50783857    -3.49255541
H      1.06742142     1.80936920     0.27109850
H     -0.35059281     2.01100428    -0.78030370
H     -0.57514909     1.76482888     0.95576252
H      0.13247559    -0.46635051     0.72869796
H      2.80251156     0.24559449    -1.73523912
H      2.59562093    -0.45199871    -0.10910832
H      2.37924043    -2.00234938    -2.76636979
H      2.93394943    -2.67483627    -1.22161188
H      0.62203184    -2.48108763    -0.27910444
H      0.05752402    -2.55568174    -1.96251405
      17
Molecule      10410 -1604.11626084   CNC1(CNC1)C#N
C     -0.25990598     1.37787415     0.00372212
N      0.10846984    -0.03546943     0.04318392
C      0.86504539    -0.44760989     1.21188548
C      0.08900694    -0.52540101     2.58200061
N     -0.19268132    -1.94707872     2.28416362
C      0.93133236    -2.00166687     1.32402429
C      2.14723870     0.25484594     1.26479846
N      3.16134838     0.80407713     1.34033527
H      0.64524387     1.98818582    -0.06902890
H     -0.85901761     1.55863508    -0.89225139
H     -0.83482139     1.72497564     0.87802178
H     -0.72195884    -0.61699466    -0.00629624
H      0.75076106    -0.35284869     3.44060336
H     -0.79691717     0.11112804     2.67403279
H     -0.12270662    -2.57863420     3.07366930
H      0.72656727    -2.53924422     0.39285520
H      1.88682326    -2.34289682     1.74121361
      17
Molecule      10411 -1621.41732441   CNC1(COC1)C#C
C     -0.00787876     1.50088102     0.10870946
N     -0.12018777     0.05824472    -0.08827251
C      0.64964838    -0.47330076    -1.20462330
C      2.20825399    -0.56288299    -1.01501581
O      2.12747419    -1.97395328    -0.74372219
C      0.74468796    -2.02440350    -1.13545476
C      0.20660412     0.09225033    -2.47098563
C     -0.12557597     0.54135984    -3.53527064
H      1.02552193     1.86458961     0.24072058
H     -0.43730142     2.01772105    -0.75372586
H     -0.58324923     1.78239125     0.99463170
H      0.16927354    -0.42726090     0.75527692
H      2.79318486    -0.34774454    -1.91698936
H      2.61285741     0.00276968    -0.16732562
H      0.10325159    -2.48473481    -0.37513783
H      0.59981317    -2.52887565    -2.09726542
H     -0.42928981     0.93911874    -4.47212550
      16
Molecule      10412 -1538.34762090   CNC1(COC1)C#N
C      0.04287505     1.51212859    -0.04143835
N     -0.02237869     0.06598500     0.16544223
C     -1.34177705    -0.51764062     0.03060092
C     -1.97207983    -0.62696998    -1.40475049
O     -1.70456946    -2.03905768    -1.44841711
C     -1.30393465    -2.06835020    -0.06926912
C     -2.24407820     0.02615157     1.04799891
N     -2.98160609     0.44838945     1.83095648
H      1.08424478     1.83171234     0.04263284
H     -0.34440134     1.84901809    -1.01725072
H     -0.52884691     2.01714268     0.74249222
H      0.60520400    -0.40907147    -0.47505394
H     -3.04372864    -0.40445996    -1.46200489
H     -1.43559524    -0.07378351    -2.18409724
H     -0.30714937    -2.49916020     0.07834964
H     -2.02781689    -2.58712249     0.56849355
      18
Molecule      10413 -1748.48234430   COC1(CCC1)C#C
C     -0.09951764     1.54569879    -0.05424788
O     -0.23669350     0.13715900    -0.06640706
C      0.59047261    -0.53057983    -0.99295185
C      2.12935400    -0.57370995    -0.68004437
C      2.10177444    -2.10017964    -0.95468321
C      0.56023983    -2.07271241    -0.78857472
C      0.31072166    -0.13490577    -2.37496196
C      0.08492651     0.18779769    -3.51149951
H      0.92705083     1.85231837     0.19452451
H     -0.37285513     1.98983982    -1.02016417
H     -0.77577944     1.91916022     0.71778112
H      2.78879118     0.04945827    -1.28575367
H      2.28203169    -0.35330311     0.37998668
H      2.39815196    -2.33423421    -1.97968646
H      2.66528174    -2.73896692    -0.27274637
H      0.25098959    -2.27836514     0.23886613
H     -0.05119653    -2.65334475    -1.48010351
H     -0.11938607     0.46958554    -4.51499269
      17
Molecule      10414 -1666.00563724   COC1(CCC1)C#N
C      0.13079647     1.54638227     0.00378922
O      0.21820852     0.13751907    -0.15159343
C      0.55624935    -0.56503015     1.01119428
C     -0.49430488    -0.64024504     2.17392106
C     -0.23330481    -2.16780105     2.25701051
C      0.42166196    -2.10514576     0.85200715
C      1.89067368    -0.17248770     1.50713034
N      2.93222001     0.14491492     1.89603097
H      1.09448979     1.98111223     0.29914524
H     -0.16167013     1.94715729    -0.96821084
H     -0.62746542     1.82363329     0.74900104
H     -0.31686432    -0.03423922     3.06318936
H     -1.48195776    -0.41423408     1.76377735
H      0.49035208    -2.41631086     3.03637294
H     -1.10475686    -2.81368573     2.36946836
H     -0.29300597    -2.29992809     0.04945664
H      1.33632632    -2.67106269     0.67379542
      16
Molecule      10415 -1537.27269718   COC1(CNC1)C#N
C      0.03608050     1.41815145    -0.03905392
O     -0.00338003     0.00636372     0.10954003
C     -1.27885038    -0.56931437     0.03517415
C     -1.89650720    -0.67251583    -1.40108799
N     -1.41977715    -2.06985999    -1.48615097
C     -1.15406220    -2.11679775    -0.03130239
C     -2.17865442    -0.03915649     1.07129350
N     -2.88897378     0.38253275     1.88011127
H      1.08762890     1.70254141     0.02415484
H     -0.36170880     1.73739332    -1.01164055
H     -0.52486923     1.92309545     0.75787969
H     -2.98551823    -0.54321162    -1.39782730
H     -1.45615954     0.00003754    -2.14430340
H     -2.11099813    -2.73338104    -1.81373907
H     -0.15841157    -2.47991142     0.23911538
H     -1.91206463    -2.62835806     0.57292770
      16
Molecule      10416 -1556.07350838   COC1(COC1)C#C
C     -0.01388788     1.42593893     0.05698304
O     -0.10537720     0.01708916    -0.06409696
C      0.61875531    -0.53544838    -1.13923032
C      2.16174605    -0.64981356    -0.91903187
O      2.08948536    -2.08376711    -0.85521815
C      0.65988980    -2.07929622    -1.01244612
C      0.20501275    -0.01073772    -2.43671296
C     -0.13053277     0.41806186    -3.50864429
H      1.02408478     1.75547473     0.20988771
H     -0.41800725     1.93540247    -0.82655792
H     -0.60289555     1.69987482     0.93441596
H      2.79299046    -0.30148436    -1.74301581
H      2.49474864    -0.20568277     0.02705709
H      0.13328589    -2.43120018    -0.11848748
H      0.33482692    -2.63950566    -1.89447709
H     -0.42914274     0.79211338    -4.45709699
      15
Molecule      10417 -1472.26459872   COC1(COC1)C#N
C      0.00727405     1.43455818    -0.01193741
O     -0.00529247     0.01978970     0.13376805
C     -1.26552245    -0.57636140     0.02501861
C     -1.85987475    -0.70954483    -1.41249500
O     -1.73597309    -2.13991401    -1.37303008
C     -1.15052872    -2.11796374    -0.06043873
C     -2.20649719    -0.06975845     1.03652946
N     -2.94276651     0.34003767     1.82761620
H      1.05063013     1.74134139     0.07330576
H     -0.37767206     1.74324759    -0.99351338
H     -0.58189568     1.92461410     0.77311850
H     -2.89694144    -0.38362826    -1.54155062
H     -1.22061551    -0.25246737    -2.17703290
H     -0.10498179    -2.44368548    -0.05279853
H     -1.73503201    -2.68638894     0.66914102
      17
Molecule      10418 -1611.00819734   NCC1(CCN1)C#N
N     -0.10810717     1.35358300     0.36873572
C     -0.12253311    -0.06429946     0.01886677
C     -1.58048316    -0.53766035    -0.14554627
C     -1.75531481    -2.07945524     0.00878895
C     -2.23762772    -1.76824610     1.44850031
N     -2.41860575    -0.34998980     1.05675017
C     -2.14962926     0.06960270    -1.36006281
N     -2.56237356     0.55165989    -2.32653299
H      0.82793200     1.64625178     0.62669278
H     -0.38166074     1.91487807    -0.43314297
H      0.44207128    -0.32773784    -0.89096460
H      0.31819757    -0.62558491     0.85036786
H     -2.53967347    -2.48168941    -0.63190738
H     -0.84651710    -2.67136860    -0.10865562
H     -3.15912079    -2.25826083     1.77570799
H     -1.46243254    -1.94302277     2.20585526
H     -2.05000150     0.36180902     1.68060920
      16
Molecule      10419 -1545.53448685   NCC1(CCO1)C#N
N      0.23778947     1.43752667    -0.06479842
C      0.04311604     0.00077426     0.04639198
C      0.74845978    -0.50832956     1.30244221
C      0.96129154    -2.04379473     1.41008953
C      2.46193761    -1.70018864     1.35093587
O      2.17903863    -0.28604145     1.21372190
C      0.19397865     0.10570633     2.52049429
N     -0.24907610     0.52476035     3.50184043
H      1.22328790     1.63426930    -0.20819879
H     -0.26738829     1.80877069    -0.86111671
H     -1.02874639    -0.21394882     0.13229665
H      0.43417202    -0.59094739    -0.79943712
H      0.61105869    -2.49792984     2.33570526
H      0.57060547    -2.59847665     0.55577467
H      3.02778227    -1.90874756     2.26498047
H      3.01390972    -2.08667729     0.48804635
      18
Molecule      10420 -1753.95171683   OCC1(CCC1)C#C
O      0.09218161     1.21484091    -0.37998091
C     -0.09790415    -0.14604080    -0.05750414
C     -1.58510769    -0.51243538     0.11658710
C     -2.35864359    -0.47330888    -1.24580130
C     -2.18386568    -2.01094161    -1.36482751
C     -1.79977635    -2.06442836     0.13848855
C     -2.14603052     0.26090785     1.21117306
C     -2.57954184     0.93264637     2.11186969
H     -0.32222713     1.73105858     0.32222338
H      0.32190757    -0.71948739    -0.89059021
H      0.44754216    -0.43110328     0.85593310
H     -3.40178639    -0.18178510    -1.10911169
H     -1.90965816     0.16151836    -2.01212429
H     -3.06441467    -2.58234801    -1.66400120
H     -1.35641423    -2.29287332    -2.02053706
H     -0.92808271    -2.66117579     0.42218174
H     -2.63855036    -2.34511119     0.77830183
H     -2.98440689     1.50591559     2.90901412
      17
Molecule      10421 -1671.81574741   OCC1(CCC1)C#N
O      0.13875457     1.20478383    -0.45431451
C     -0.05785716    -0.14193261    -0.08907166
C     -1.54548110    -0.49202511     0.12022978
C     -2.36588404    -0.44403883    -1.21153757
C     -2.23943449    -1.98808004    -1.31507074
C     -1.79661281    -2.03616615     0.17276069
C     -2.06656103     0.30070761     1.22646593
N     -2.45366949     0.95370660     2.09996064
H     -0.12270713     1.75846534     0.29067481
H      0.32865969    -0.74396595    -0.91766665
H      0.50727482    -0.41370199     0.81525886
H     -3.39456705    -0.11808862    -1.04746964
H     -1.92114134     0.16817242    -1.99786082
H     -3.14877110    -2.53508048    -1.56824428
H     -1.44905206    -2.30322823    -2.00015186
H     -0.92489445    -2.64446507     0.42767463
H     -2.61289328    -2.29398227     0.84968430
      16
Molecule      10422 -1546.06598737   OCC1(CCN1)C#N
O     -0.00000101     1.26784518     0.47124312
C     -0.08537095    -0.09517590     0.11288545
C     -1.54727026    -0.52949263    -0.11107434
C     -1.76230366    -2.06984081    -0.00857152
C     -2.28403486    -1.79078081     1.42401157
N     -2.41558439    -0.35545221     1.07261610
C     -2.05478756     0.14543890    -1.31601718
N     -2.40342748     0.69746797    -2.27031916
H     -0.25873392     1.79647631    -0.29307917
H      0.51673508    -0.33357604    -0.77653405
H      0.32010196    -0.65992027     0.95861037
H     -2.53186619    -2.43524849    -0.68786429
H     -0.86332433    -2.67931273    -0.11204963
H     -3.22885927    -2.26387422     1.70539757
H     -1.53899591    -2.00960526     2.19933591
H     -2.05752864     0.32405004     1.73690256
      16
Molecule      10423 -1564.76263200   OCC1(CCO1)C#C
O      0.01577441     1.28814042     0.36375436
C     -0.04310170    -0.05734070    -0.04075600
C     -1.50053537    -0.51959132    -0.17794257
C     -1.72959154    -2.05075706    -0.03457905
C     -2.33538922    -1.69903783     1.33628723
O     -2.16714919    -0.28004375     1.10438765
C     -2.18864573     0.13517196    -1.28053127
C     -2.75344624     0.64395735    -2.21135993
H     -0.57211649     1.35921948     1.12716881
H      0.47584416    -0.13943676    -1.00102324
H      0.45819893    -0.72377736     0.68076051
H     -2.43163337    -2.46417850    -0.75711819
H     -0.81714924    -2.64963992    -0.02268620
H     -3.38990317    -1.95919788     1.47523066
H     -1.76544094    -2.03913489     2.20847541
H     -3.25037412     1.10870274    -3.02701055
      15
Molecule      10424 -1481.10369710   OCC1(CCO1)C#N
O      0.02333698     1.31612800     0.29495231
C     -0.01311209    -0.04848683    -0.03483283
C     -1.45976263    -0.53551603    -0.16477254
C     -1.69972190    -2.06350318    -0.02930535
C     -2.41066061    -1.69463590     1.28747695
O     -2.16008592    -0.27966958     1.07998774
C     -2.14398936     0.10379245    -1.29755938
N     -2.68426415     0.56748873    -2.20746380
H     -0.52701582     1.42462469     1.08107092
H      0.51997604    -0.17495627    -0.98253790
H      0.47970300    -0.67425527     0.72637630
H     -2.33289937    -2.49929838    -0.80038653
H     -0.78379445    -2.64796695     0.06922918
H     -3.48350349    -1.90724533     1.32277596
H     -1.93859172    -2.05618957     2.20647550
      16
Molecule      10425 -1544.99420120   OCC1(CNC1)C#N
O      0.14879453     1.26968498    -0.37563493
C     -0.01834174    -0.08823472    -0.03785289
C     -1.50197249    -0.47653314     0.12219770
C     -2.26896001    -0.48576459    -1.23609865
N     -1.99707529    -1.93829701    -1.33339597
C     -1.73068414    -2.02008932     0.11907759
C     -2.10009394     0.28619732     1.20619351
N     -2.54031752     0.91916688     2.06876454
H     -0.12115253     1.80423327     0.38000952
H      0.39328522    -0.67166865    -0.86593195
H      0.52744418    -0.35802207     0.87853893
H     -3.32634149    -0.22006375    -1.11298160
H     -1.82913234     0.12582523    -2.02888541
H     -2.76955346    -2.50393538    -1.66497896
H     -0.86766597    -2.63593431     0.39536965
H     -2.59010149    -2.30780519     0.73778109
      16
Molecule      10426 -1562.54501353   OCC1(COC1)C#C
O      0.10116069     1.31844142    -0.25741204
C     -0.01932575    -0.05546989     0.03578986
C     -1.48769379    -0.51805247     0.07528737
C     -2.12665015    -0.57043425    -1.34177046
O     -1.94943890    -1.99972961    -1.40384519
C     -1.62601929    -2.06472827    -0.00415722
C     -2.21567012     0.18603078     1.11342726
C     -2.78356485     0.80561049     1.97489412
H     -0.37618432     1.80026606     0.42882393
H      0.49535468    -0.59231189    -0.76746674
H      0.46618287    -0.31885943     0.98838727
H     -3.18516258    -0.28554630    -1.36559026
H     -1.57871357    -0.03937962    -2.12621316
H     -0.71246060    -2.63986587     0.18868147
H     -2.44908938    -2.46959708     0.59708636
H     -3.30701512     1.33270541     2.73432072
      15
Molecule      10427 -1479.14963261   OCC1(COC1)C#N
O      0.12164913     1.31573925    -0.30860047
C     -0.00243330    -0.04591906     0.02689905
C     -1.47233173    -0.50597847     0.07595642
C     -2.13869839    -0.55803058    -1.32688434
O     -1.98610937    -1.98973514    -1.37616870
C     -1.63768310    -2.05025278     0.01657472
C     -2.18838048     0.21147475     1.11915412
N     -2.72331771     0.81098668     1.95115706
H     -0.21364885     1.84201243     0.42642649
H      0.50053336    -0.61050334    -0.76447365
H      0.48704072    -0.28800833     0.98178986
H     -3.19154226    -0.25340796    -1.33733695
H     -1.59173433    -0.04223281    -2.12136074
H     -0.72620684    -2.63101648     0.19769462
H     -2.45301554    -2.43970166     0.63755307
      20
Molecule      10428 -1915.06791054   CCC1(CCC1)C=O
C      0.05724352     1.78489487    -0.21341042
C      0.10481284     0.29066640     0.13304069
C     -1.22404830    -0.47128537    -0.01161950
C     -1.82658307    -0.56244284    -1.46110195
C     -2.08430563    -2.07411882    -1.22334486
C     -1.15834922    -2.02357659     0.02173990
C     -2.27915783     0.07385177     0.92695604
O     -2.87903931    -0.56567430     1.75491041
H      1.06503666     2.21064053    -0.19700584
H     -0.35376848     1.94812936    -1.21540867
H     -0.54892200     2.35912116     0.49306946
H      0.83014986    -0.20218913    -0.52605151
H      0.48474167     0.15743906     1.15450985
H     -2.69140255     0.06898138    -1.68688108
H     -1.05834119    -0.37412258    -2.21711169
H     -3.12314865    -2.27815256    -0.95338181
H     -1.79675139    -2.75053380    -2.03069826
H     -0.14940356    -2.38972606    -0.18584975
H     -1.53265160    -2.48633809     0.93567311
H     -2.50354522     1.15556287     0.78427189
      18
Molecule      10429 -1729.19521326   CCC1(CCO1)C=O
C     -0.31119778     1.62171837     0.05214837
C      0.09780930     0.15073343     0.17892483
C      0.67054865    -0.42087148    -1.11233389
C      0.68519404    -1.97540470    -1.24045168
C     -0.33387015    -1.75143475    -2.37262691
O     -0.24097406    -0.31694962    -2.23692700
C      2.01797744     0.18478820    -1.48228459
O      2.83162208     0.58104413    -0.68873684
H      0.55676400     2.26010991    -0.13672764
H     -1.02032824     1.75168261    -0.77009499
H     -0.78679656     1.97004741     0.97324799
H      0.85778184     0.03031118     0.95910752
H     -0.76910864    -0.45444146     0.46767082
H      1.63669555    -2.41032273    -1.55266928
H      0.32535303    -2.49960057    -0.35426522
H     -0.02365569    -2.08679620    -3.36865704
H     -1.34964813    -2.11464790    -2.17665597
H      2.20072562     0.20306866    -2.58119846
      18
Molecule      10430 -1724.69848040   CCC1(COC1)C=O
C      0.10083179     1.52379454     0.16285633
C     -0.06490435     0.02317402    -0.10267477
C      0.72444508    -0.47437565    -1.31740223
C      2.26464417    -0.50139341    -1.22457621
O      2.29979208    -1.93145446    -1.42833535
C      0.86880132    -2.02263932    -1.44596663
C      0.18203299     0.13077230    -2.59300529
O      0.82836529     0.71166585    -3.42600773
H      1.15080323     1.78246026     0.33505914
H     -0.25125841     2.12544516    -0.68168520
H     -0.46590808     1.82703871     1.04765801
H      0.25743643    -0.54883058     0.77522948
H     -1.12777582    -0.21393155    -0.24854172
H      2.78297390     0.04356654    -2.01886577
H      2.67330076    -0.21829138    -0.24659971
H      0.47041814    -2.58049172    -0.58745053
H      0.49083167    -2.47613510    -2.37165185
H     -0.91638026    -0.02069884    -2.72374743
      17
Molecule      10431 -1597.81418324   CNC1(COC1)C=O
C     -1.62389961    -0.71447932    -0.15454993
N     -0.27256557    -0.15514296    -0.03249476
C      0.64737286    -0.61644382    -1.04538118
C      2.16731978    -0.53474802    -0.70005560
O      2.36350294    -1.91457414    -1.05600598
C      0.94247911    -2.13834841    -1.09955290
C      0.42074878    -0.02298113    -2.42768186
O     -0.34967560     0.87601783    -2.65113101
H     -2.10683957    -0.52466808    -1.12391161
H     -1.59019989    -1.79646314     0.00978719
H     -2.25153479    -0.28566026     0.63108375
H     -0.34605896     0.85541530    -0.11971374
H      2.79614651     0.13716438    -1.29515768
H      2.31858457    -0.34456618     0.36943832
H      0.57879272    -2.66338928    -0.20793461
H      0.63826856    -2.68348795    -2.00015621
H      1.05649865    -0.45767607    -3.23319396
      18
Molecule      10432 -1724.70475550   COC1(CCC1)C=O
C      0.28733582     1.43445207     0.15008740
O      0.23585109     0.02533925     0.28681483
C     -1.02798747    -0.53082098     0.01664453
C     -1.62550208    -0.43427416    -1.41669453
C     -1.95281088    -1.95033786    -1.34134429
C     -0.97649312    -2.07986625    -0.14308151
C     -2.01048809    -0.16569575     1.11845748
O     -3.19945279    -0.03450108     0.97701426
H      1.30832371     1.73955515     0.38856239
H      0.05015451     1.75214513    -0.87466300
H     -0.40269615     1.94594894     0.83763063
H     -2.46296432     0.25209458    -1.54846533
H     -0.83928457    -0.21486515    -2.14315397
H     -2.98941794    -2.12230222    -1.04615823
H     -1.72931179    -2.55333575    -2.22272007
H      0.03453513    -2.36108076    -0.44737635
H     -1.27648409    -2.68945409     0.71293924
H     -1.52035558    -0.06704279     2.11514205
      16
Molecule      10433 -1531.21848582   COC1(COC1)C=O
C      0.62500765    -0.33033124    -1.38406539
O     -0.09469937    -0.11975375    -0.17963876
C      0.53224807    -0.63963315     0.96299674
C     -0.44833779    -0.72904844     2.16138543
O     -0.20109383    -2.13345476     2.31719447
C      0.62855640    -2.17461151     1.13774640
C      1.79396105     0.14231060     1.29465704
O      2.76829094    -0.31702231     1.83043766
H      0.73710735    -1.40006094    -1.60795118
H      0.04745476     0.13946582    -2.18229092
H      1.62546935     0.12494104    -1.35552771
H     -0.19333106    -0.15629198     3.06034097
H     -1.47584164    -0.50484198     1.85036685
H      0.16441262    -2.74483083     0.32441228
H      1.63128194    -2.55396891     1.35468408
H      1.72103030     1.21927639     1.01839269
      18
Molecule      10434 -1730.75582931   OCC1(CCC1)C=O
O      0.14945509     1.36874365    -0.21354933
C      0.09953178    -0.01806563     0.04410606
C     -1.33289384    -0.56181428     0.06686462
C     -2.04417306    -0.49117777    -1.33126411
C     -1.72092694    -1.99174426    -1.55283822
C     -1.41248578    -2.11908393    -0.03765250
C     -2.13881522     0.05973289     1.17336973
O     -1.79301120     1.00742875     1.84182358
H     -0.28688261     1.78727189     0.53991087
H      0.66548281    -0.50730566    -0.75643696
H      0.59164773    -0.27409032     0.99604493
H     -3.11933872    -0.30681917    -1.24211529
H     -1.61924369     0.24547872    -2.01510793
H     -2.52334381    -2.61800954    -1.94778629
H     -0.83450000    -2.14051787    -2.17399842
H     -0.50946296    -2.65996845     0.25802274
H     -2.25700964    -2.52594150     0.52753643
H     -3.13613071    -0.40961640     1.34102650
      16
Molecule      10435 -1539.13640030   OCC1(CCO1)C=O
O      0.45238211     0.94050478    -0.85682293
C     -0.00775162     0.43310673     0.38250350
C     -1.28921497    -0.37919037     0.22445828
C     -1.18741522    -1.84420491    -0.24427416
C     -1.80802749    -2.17602614     1.12699529
O     -1.81572975    -0.77808334     1.51920549
C     -2.36280671     0.44282502    -0.48360771
O     -2.90957519     0.12329238    -1.50566837
H      0.66764232     0.19628644    -1.42907943
H      0.74700687    -0.17736125     0.89983840
H     -0.21542458     1.30316083     1.01520110
H     -1.79782443    -2.07328667    -1.11736303
H     -0.16921603    -2.21071701    -0.39128654
H     -2.82092807    -2.59196081     1.09843178
H     -1.19161573    -2.77422312     1.80591726
H     -2.64031284     1.36822884     0.06852817
      16
Molecule      10436 -1538.66451318   OCC1(COC1)C=O
O      0.13968752     1.30437001    -0.26741171
C      0.05122056    -0.07615917     0.01201516
C     -1.39961622    -0.55207033     0.10116371
C     -2.17916340    -0.52128909    -1.24723925
O     -2.21679832    -1.95816307    -1.32086222
C     -1.61257685    -2.08409589    -0.02297395
C     -2.14515306     0.10661261     1.23117480
O     -1.71966137     1.02594754     1.89084781
H     -0.21962282     1.75281513     0.50871955
H      0.55175048    -0.59950822    -0.80972683
H      0.57685415    -0.34139537     0.94270741
H     -3.18636608    -0.08666288    -1.20418491
H     -1.62301663    -0.06093383    -2.07018184
H     -0.68932204    -2.67572548    -0.04352753
H     -2.30047757    -2.52287409     0.71252824
H     -3.16145353    -0.30461338     1.42572483
      15
Molecule      10437 -1573.60110287   C#CC1(CC#N)CC1
C      0.33972050    -1.25693190    -0.11309543
C      0.19454383    -0.06420991    -0.06850544
C      0.00745598     1.36103204    -0.03959378
C     -1.09811560     1.88686941    -0.96001793
C     -2.43633373     1.45200791    -0.55484974
N     -3.49361644     1.12001202    -0.22892274
C      0.24949662     2.09692947     1.26832919
C      1.23409116     2.24295532     0.14510834
H      0.46125267    -2.31151299    -0.14178008
H     -1.08115241     2.98215644    -0.96685724
H     -0.91795597     1.55602177    -1.98859153
H     -0.40857848     2.92948076     1.49223393
H      0.52988629     1.49881010     2.12622068
H      2.18992180     1.74084038     0.22949428
H      1.26087600     3.17882204    -0.40290177
      14
Molecule      10438 -1448.84908288   C#CC1(CC#N)CN1
C      0.01632474    -1.24128401     0.25986780
C     -0.01802186    -0.04179955     0.18633324
C     -0.06996299     1.39232933     0.07251360
C     -1.30728130     1.96268640    -0.62176178
C     -1.44891589     1.49843941    -2.00197089
N     -1.56507168     1.13221013    -3.09112501
C      0.60237773     2.20736760     1.13192609
N      1.17643562     2.13235332    -0.21403685
H      0.04900440    -2.30146117     0.31900753
H     -2.20828972     1.68748670    -0.06286721
H     -1.23384163     3.05419464    -0.62547405
H      0.18525990     3.17442356     1.40032740
H      1.07865162     1.66847497     1.94495382
H      1.96208521     1.48741490    -0.23455030
      13
Molecule      10439 -1382.94741094   C#CC1(CC#N)CO1
C      0.02330933    -1.25637698     0.29323804
C     -0.00378435    -0.05878684     0.20678051
C     -0.08357765     1.37685108     0.09517309
C     -1.35741435     1.92516113    -0.54841503
C     -1.55630089     1.44940329    -1.91738558
N     -1.72396695     1.08000442    -2.99850499
C      0.65211145     2.23369492     1.04809029
O      1.11814010     2.05661025    -0.28597867
H      0.05996945    -2.31629347     0.35901165
H     -2.22543554     1.63514771     0.05398134
H     -1.30572203     3.01808697    -0.55807713
H      0.26033084     3.22225854     1.28530205
H      1.25190351     1.76275040     1.82351263
      16
Molecule      10440 -1655.65737858   C#CCC1(CC1)C#C
C     -0.21506922    -1.11370214    -0.49852475
C     -0.09073506     0.02062973    -0.12265809
C      0.06547648     1.40147097     0.32177253
C      1.47741251     1.96066506     0.10317599
C      1.83231857     2.45862368    -1.28747759
C      1.60391072     3.45018784    -0.18304164
C      2.51254589     1.34000208     0.88517544
C      3.36745531     0.82248756     1.55443408
H     -0.32321722    -2.11830587    -0.82443340
H     -0.64842466     2.03877722    -0.21468536
H     -0.18926818     1.47827034     1.38586216
H      2.84629989     2.29563983    -1.63121117
H      1.07127577     2.35047754    -2.05262785
H      0.68813964     4.03183377    -0.18991693
H      2.46245371     3.96261078     0.23360899
H      4.12355930     0.35847967     2.13753480
      15
Molecule      10441 -1573.30366338   C#CCC1(CC1)C#N
C     -0.16512523    -1.12640679    -0.46478812
C     -0.06974998     0.01568388    -0.10566722
C      0.06304353     1.40344181     0.32244258
C      1.46623108     1.97747549     0.09817233
C      1.84220759     2.46509176    -1.29016749
C      1.60312643     3.46395460    -0.19724286
C      2.50806984     1.37082863     0.88893718
N      3.34180705     0.89304715     1.53292848
H     -0.24937698    -2.13899049    -0.77367052
H     -0.65099557     2.02941612    -0.22629796
H     -0.19917525     1.49344943     1.38354953
H      2.85960262     2.29867574    -1.62189850
H      1.08821777     2.34250982    -2.05961486
H      0.68448154     4.04003541    -0.20917023
H      2.45681141     3.98048198     0.22420654
      15
Molecule      10442 -1528.95254913   C#CCC1(CN1)C#C
C     -0.17347153    -1.11470795     0.48981507
C     -0.07269368     0.02493088     0.12379215
C      0.05351053     1.41485560    -0.30153037
C      1.46723430     1.98029095    -0.11761843
C      1.59103116     3.39828988     0.34133338
N      1.92525842     2.29885267     1.25180101
C      2.46462573     1.42252960    -0.99793674
C      3.26754835     0.96489409    -1.76586213
H     -0.25833866    -2.12487248     0.80581827
H     -0.23204446     1.50833008    -1.35632080
H     -0.64902666     2.03749854     0.26725850
H      2.43848949     3.99026916     0.01061358
H      0.67036443     3.95716918     0.49210673
H      1.16465846     2.12721728     1.90628010
H      3.98800044     0.55349822    -2.42864303
      14
Molecule      10443 -1445.58728866   C#CCC1(CN1)C#N
C     -0.13733486    -1.12391215     0.46609246
C     -0.06120072     0.02110363     0.11242207
C      0.04777265     1.41512694    -0.30206055
C      1.45374328     1.99032429    -0.10912485
C      1.59573843     3.40545886     0.35232542
N      1.93573362     2.29833525     1.24755623
C      2.45773270     1.44017799    -0.99939375
N      3.23388882     1.01664270    -1.74338792
H     -0.20278382    -2.13983953     0.76927734
H     -0.24022890     1.51775930    -1.35541585
H     -0.65487894     2.03131398     0.27279338
H      2.44084096     3.99632345     0.01433554
H      0.67560925     3.96225969     0.51052407
H      1.19105207     2.11690885     1.91703466
      14
Molecule      10444 -1465.81317387   C#CCC1(CO1)C#C
C     -0.15887509    -1.13261178     0.41486237
C     -0.07324855     0.02470362     0.10623141
C      0.03039234     1.43005110    -0.26691959
C      1.44635536     1.99181409    -0.13162254
C      1.62388400     3.40157201     0.27394464
O      1.83257822     2.34456668     1.20481469
C      2.46245053     1.35635482    -0.93647892
C      3.28701236     0.82486016    -1.62990810
H     -0.23100493    -2.15548203     0.69038764
H     -0.30050215     1.56532302    -1.30435867
H     -0.63138471     2.03355889     0.36436696
H      2.51762626     3.93509571    -0.04263321
H      0.74156808     4.01718856     0.44729221
H      4.02140876     0.34909892    -2.23206167
      13
Molecule      10445 -1381.17846174   C#CCC1(CO1)C#N
C     -0.09070978    -1.14208977     0.37279968
C     -0.04956082     0.02325502     0.08775518
C      0.01955565     1.43661325    -0.26017296
C      1.42629825     2.01464925    -0.13046514
C      1.62934513     3.41914150     0.27840003
O      1.85422357     2.34539091     1.18844424
C      2.44130466     1.39425012    -0.96772749
N      3.23146945     0.91093722    -1.65810805
H     -0.12671294    -2.17363763     0.62332054
H     -0.32904370     1.58922657    -1.28943929
H     -0.63672758     2.02205832     0.39320744
H      2.51847588     3.94976366    -0.05404119
H      0.75272706     4.03285512     0.47936917
      14
Molecule      10446 -1489.68928165   N#CCC1(CC1)C#N
N     -0.21794577    -1.04504597    -0.55600560
C     -0.09171434     0.02930015    -0.15162409
C      0.06638783     1.39824055     0.34299334
C      1.46805688     1.96341597     0.10467557
C      1.82941915     2.45806137    -1.28646814
C      1.60422207     3.45141790    -0.18749907
C      2.51220022     1.35063680     0.88738817
N      3.34568274     0.86732478     1.52710747
H     -0.66638658     2.03440723    -0.16453583
H     -0.17542363     1.42134162     1.41092822
H      2.84231846     2.28542147    -1.62802908
H      1.06774603     2.34202075    -2.04933597
H      0.68860326     4.03241563    -0.18808850
H      2.46333365     3.96034672     0.23181384
      13
Molecule      10447 -1361.11447398   N#CCC1(CN1)C#N
N     -0.18038371    -1.05166027     0.53775093
C     -0.07393611     0.03222440     0.15402634
C      0.05206408     1.41561434    -0.30886282
C      1.45794168     1.98556326    -0.11092522
C      1.59248389     3.40713686     0.33655903
N      1.93473753     2.31109711     1.24171407
C      2.46085213     1.42731197    -0.99690191
N      3.23412523     0.99575237    -1.73895801
H     -0.22540174     1.46414377    -1.36743128
H     -0.66740939     2.03306815     0.23991166
H      2.43582106     3.99493043    -0.01057680
H      0.67085147     3.96365013     0.48735542
H      1.19834957     2.13674445     1.92205746
      12
Molecule      10448 -1296.52555185   N#CCC1(CO1)C#N
N     -0.15962690    -1.05629803     0.50002581
C     -0.07465740     0.04317441     0.15841431
C      0.02393177     1.43694746    -0.27453063
C      1.43253708     2.00505062    -0.12841476
C      1.62601687     3.41665381     0.26196296
O      1.82883160     2.35587451     1.19196724
C      2.45465641     1.36556219    -0.94050562
N      3.24747015     0.86301020    -1.61364340
H     -0.29619312     1.51009936    -1.31984024
H     -0.65768694     2.04530782     0.32736357
H      2.52352577     3.93823449    -0.06129772
H      0.74648058     4.03476649     0.43347107
      16
Molecule      10449 -1633.92358812   O=CC1(CC#C)CC1
O     -0.42096244     0.58068921    -1.09359802
C     -0.05817415     1.11082703    -0.07023560
C      1.20830641     1.88433655     0.07011394
C      1.47811494     2.48974680     1.44413852
C      1.63710383     1.48465344     2.49207806
C      1.75716369     0.63953137     3.33809125
C      2.37571268     1.39542128    -0.77577520
C      1.65781414     2.63883051    -1.17586605
H     -0.67311573     1.05095026     0.85441194
H      2.38041987     3.11046059     1.39159833
H      0.66079103     3.17217689     1.71475275
H      1.86707275    -0.10161038     4.09061825
H      3.36318875     1.47682592    -0.33488775
H      2.19428610     0.49993319    -1.35866142
H      0.98939657     2.58333378    -2.02734046
H      2.14086053     3.59741533    -1.02009730
      15
Molecule      10450 -1509.73569915   O=CC1(CC#C)CN1
O     -0.32063834     0.45761646     0.97052617
C     -0.07844014     1.21099041     0.05735379
C      1.22074936     1.94160566    -0.07469656
C      1.54963596     2.51996656    -1.44440295
C      1.55898347     1.50525145    -2.49400254
C      1.54303472     0.65151228    -3.33940187
C      1.68090516     2.62821974     1.17875007
N      2.33922211     1.41366735     0.71658640
H     -0.82066125     1.40645902    -0.74406306
H      0.82018420     3.30221438    -1.69457230
H      2.52758702     3.00895629    -1.38610596
H      1.54139195    -0.09885787    -4.09083324
H      2.26303601     3.54128772     1.08337671
H      1.02641519     2.57448921     2.04405002
H      1.98396120     0.62078041     1.25262230
      14
Molecule      10451 -1443.38284790   O=CC1(CC#C)CO1
O     -0.95455445     0.94257739    -0.13664585
C      0.13978296     0.88427522     0.35910766
C      1.27211051     1.80506937     0.00683319
C      1.15121719     2.58823335    -1.29011954
C      1.26105554     1.73982496    -2.47191219
C      1.36065883     1.03753101    -3.44072329
C      2.05405952     2.32970100     1.14986669
O      2.55945421     1.27904289     0.34318340
H      0.40882411     0.14131703     1.14219214
H      0.17881132     3.09457967    -1.28754458
H      1.92581646     3.36226737    -1.31298732
H      1.44242859     0.41682024    -4.29832323
H      2.53983613     3.29767531     1.03609719
H      1.78614631     2.05593995     2.16975143
      15
Molecule      10452 -1551.14818656   O=CC1(CC#N)CC1
O     -0.41401008     0.55060145    -1.06135875
C     -0.04785067     1.07829049    -0.03977244
C      1.20835159     1.87528988     0.08131927
C      1.48131124     2.50302021     1.44269486
C      1.71705550     1.50808394     2.49246389
N      1.89742774     0.71163372     3.30980081
C      2.37758519     1.40078599    -0.77291612
C      1.63561074     2.62865565    -1.17335448
H     -0.64676488     0.99809330     0.89431010
H      2.35811032     3.15601063     1.38417424
H      0.64176906     3.13854654     1.75072880
H      3.36872264     1.50080326    -0.34423162
H      2.20310932     0.49657541    -1.34399756
H      0.95615962     2.55571297    -2.01455656
H      2.10453585     3.59618512    -1.03094180
      14
Molecule      10453 -1426.68168338   O=CC1(CC#N)CN1
O     -0.29756033     0.42076171     0.94987781
C     -0.05971621     1.16551403     0.03039047
C      1.22320045     1.93171561    -0.07879316
C      1.56619079     2.53103518    -1.43527982
C      1.67764652     1.51642961    -2.48511086
N      1.74338915     0.70632181    -3.30603098
C      1.64973258     2.62856450     1.18151458
N      2.34668109     1.43590447     0.72383973
H     -0.78885808     1.32560450    -0.79103117
H      0.80358040     3.26024120    -1.73466712
H      2.51653978     3.06662916    -1.35894398
H      2.20607217     3.55842726     1.09632109
H      0.98238031     2.55317988     2.03504556
H      2.01316614     0.62810606     1.25134387
      13
Molecule      10454 -1360.30812431   O=CC1(CC#N)CO1
O     -0.91440250     0.90672433    -0.21651077
C      0.15641885     0.86710526     0.32941176
C      1.28152283     1.81179333     0.01557757
C      1.15423142     2.61774252    -1.26672388
C      1.30516761     1.78834118    -2.46294508
N      1.43467325     1.13818888    -3.40831646
C      2.04852558     2.33590549     1.16817617
O      2.57530042     1.30656459     0.34693650
H      0.40632523     0.13074232     1.12298502
H      0.16593821     3.08819832    -1.28911277
H      1.91048903     3.40745287    -1.28767084
H      2.51811750     3.31345345     1.07136396
H      1.77858631     2.04074813     2.18106894
      15
Molecule      10455 -1505.58660654   N=COC1(CC1)C#C
N     -0.19220398     1.28058077     0.06330743
C     -0.11610880     0.02643901     0.16026942
O     -1.13854173    -0.73794782    -0.29812611
C     -1.00630234    -2.13316071    -0.10530323
C     -1.40221676    -2.67468397     1.25776173
C     -2.32599860    -2.83571114     0.07983678
C      0.05053853    -2.76282458    -0.85037357
C      0.94435824    -3.27645886    -1.46937531
H      0.64883833     1.70902987     0.44462425
H      0.71044516    -0.55615274     0.58294689
H     -0.86939095    -3.54206597     1.62841965
H     -1.66356353    -1.93237474     2.00312319
H     -3.19930292    -2.19622421     0.03176380
H     -2.43662011    -3.81474390    -0.36923738
H      1.72744143    -3.73088221    -2.02474140
      14
Molecule      10456 -1421.22423353   N=COC1(CC1)C#N
N     -0.19255502     1.28001413     0.07220281
C     -0.10780418     0.02950087     0.16836998
O     -1.12758095    -0.73880585    -0.31175923
C     -1.01615490    -2.12174508    -0.10085534
C     -1.40061357    -2.67438996     1.26095970
C     -2.32939113    -2.83560048     0.09001221
C      0.03677682    -2.77263965    -0.84848695
N      0.88937464    -3.28896599    -1.43497456
H      0.63979569     1.72025158     0.45888596
H      0.71382044    -0.55410974     0.59921402
H     -0.86156161    -3.54015243     1.62649304
H     -1.65216420    -1.93004021     2.00743773
H     -3.20182023    -2.19522279     0.04041092
H     -2.43913186    -3.81370310    -0.36140376
      16
Molecule      10457 -1631.23282752   O=CCC1(CC1)C#C
O     -0.24730361     0.89201643     1.19132222
C      0.04121253     1.15585612     0.05238338
C      1.39930492     1.67161829    -0.38448435
C      1.29342548     2.88291663    -1.31207856
C      1.05207130     4.24635531    -0.67495214
C      2.40020411     3.92643960    -1.24994299
C      0.69379359     2.62424469    -2.59481897
C      0.19705462     2.38541197    -3.66452010
H     -0.69290328     1.03154255    -0.77384820
H      1.97794638     1.91295718     0.51128566
H      1.91458823     0.85749209    -0.91297578
H      0.41667043     4.94121622    -1.21015984
H      0.94241946     4.26800875     0.40395923
H      3.22172287     3.73140614    -0.56941466
H      2.68518260     4.39865846    -2.18234773
H     -0.24408762     2.18287495    -4.60893706
      15
Molecule      10458 -1548.30054859   O=CCC1(CC1)C#N
O     -0.26588115     0.87692749     1.13957059
C      0.02775154     1.13555716     0.00210031
C      1.39227929     1.65261195    -0.42239944
C      1.29809469     2.89313931    -1.30896873
C      1.05731881     4.24748270    -0.65288024
C      2.40311165     3.93788547    -1.23338867
C      0.69851396     2.67380264    -2.60212098
N      0.21763573     2.48039623    -3.63681114
H     -0.70033608     1.00547492    -0.82882781
H      1.97142784     1.87117825     0.47838368
H      1.90487844     0.85051699    -0.97075792
H      0.42176335     4.95220286    -1.17481277
H      0.94194583     4.24143518     0.42531554
H      3.22453596     3.71982230    -0.56049293
H      2.68889778     4.42708953    -2.15670455
      15
Molecule      10459 -1504.50352520   O=CCC1(CN1)C#C
O      0.39406389    -0.19712758    -0.03997789
C      0.12780470     0.96630597    -0.19783182
C      1.10827177     2.09912550     0.05023318
C      1.22876005     3.02981490    -1.15535616
C      2.57513795     3.59343064    -1.48114726
N      1.99295826     2.55478246    -2.33583302
C      0.04437647     3.80055419    -1.45182808
C     -0.94938787     4.44658535    -1.65229089
H     -0.87638795     1.29032646    -0.54671954
H      0.74852429     2.67641368     0.91267297
H      2.07896998     1.66493977     0.30658256
H      2.63910488     4.57627693    -1.93735103
H      3.39545927     3.33890846    -0.81482087
H      2.40607199     1.64883515    -2.12255159
H     -1.82358115     5.01666856    -1.84955382
      14
Molecule      10460 -1420.53334560   O=CCC1(CN1)C#N
O      0.37290033    -0.17126613    -0.05667835
C      0.09149685     0.99245801    -0.17133877
C      1.07998876     2.12245770     0.07627143
C      1.23249835     3.02491926    -1.14451690
C      2.58204845     3.56972899    -1.48986535
N      1.97424107     2.53259198    -2.32378673
C      0.06006532     3.81936620    -1.45905117
N     -0.88234301     4.45697218    -1.66292077
H     -0.92610888     1.31863499    -0.47693441
H      0.71981425     2.71857922     0.92506699
H      2.04488337     1.68357195     0.34437819
H      2.65836008     4.54602633    -1.95766632
H      3.39713263     3.31073286    -0.81948324
H      2.36655218     1.61698767    -2.11348636
      14
Molecule      10461 -1441.53671504   O=CCC1(CO1)C#C
O     -0.44816071     0.33603905     0.46477629
C      0.26469889     0.87500994    -0.33968642
C      1.19557402     2.03161582    -0.00928116
C      1.25089648     3.06290773    -1.12441949
C      2.52965707     3.71740816    -1.47119654
O      2.02110817     2.65919222    -2.27552068
C      0.00679932     3.73758009    -1.41275301
C     -1.04902997     4.27469660    -1.61458623
H      0.30814535     0.53747065    -1.39822547
H      0.88152123     2.47971719     0.93720059
H      2.20228995     1.61378439     0.12076459
H      2.51203817     4.70402485    -1.92904865
H      3.41596144     3.48309871    -0.88264914
H     -1.97913551     4.75203158    -1.80382116
      13
Molecule      10462 -1355.94944354   O=CCC1(CO1)C#N
O     -0.41264684     0.28247204     0.49305299
C      0.24759671     0.85743138    -0.32899873
C      1.16496873     2.02977958     0.00248637
C      1.24481952     3.05129149    -1.11549836
C      2.51898786     3.70692505    -1.47715358
O      1.98841283     2.65222323    -2.27352833
C      0.00844025     3.76054239    -1.40811528
N     -0.98430096     4.31571729    -1.61163411
H      0.25440974     0.54755916    -1.39641831
H      0.83537921     2.48407580     0.94084694
H      2.17186174     1.62102740     0.15480893
H      2.50099998     4.69345432    -1.93416094
H      3.40673138     3.46303774    -0.89635232
      15
Molecule      10463 -1524.70493753   O=CNC1(CC1)C#C
O     -0.13247251     0.53856744    -1.12688326
C     -0.02355625     1.32384484    -0.21444122
N      1.14500359     1.67814468     0.40378023
C      2.41149626     1.03600087     0.16583472
C      2.92263430     1.04116298    -1.26154883
C      3.56254195     1.94584287    -0.25493027
C      2.70756108    -0.09178152     1.01315055
C      2.95379829    -1.01842878     1.73892714
H     -0.88152852     1.88307659     0.21212975
H      1.06933261     2.25001401     1.23218055
H      3.46031896     0.15781309    -1.58209944
H      2.25872688     1.46653844    -2.00205877
H      3.33923572     3.00558978    -0.30355412
H      4.54621636     1.69543630     0.12307879
H      3.16178102    -1.84750091     2.36896343
      14
Molecule      10464 -1441.51537972   O=CNC1(CC1)C#N
O     -0.10071111     0.46931941    -1.07668163
C     -0.01481821     1.29549415    -0.20105623
N      1.15255207     1.69647682     0.40146566
C      2.41931996     1.07086643     0.16432809
C      2.93864525     1.03548517    -1.26031292
C      3.57750031     1.96186320    -0.27623809
C      2.73182348    -0.04329575     1.03399107
N      2.98266232    -0.91581637     1.75059215
H     -0.88205149     1.85518763     0.20155190
H      1.07712841     2.30712324     1.20182501
H      3.47382873     0.14278745    -1.55855957
H      2.26945601     1.43992206    -2.00747153
H      3.35251326     3.01994322    -0.34248266
H      4.55945610     1.71865366     0.11088943
      14
Molecule      10465 -1455.34066834   O=COC1(CC1)C#C
O      0.11016255     0.00504777     0.12882678
C      0.10917419     1.19305237     0.23220662
O      1.09884351     1.95979783    -0.28876262
C      0.97937648     3.36423322    -0.09341468
C      1.41086037     3.90382354     1.25854116
C      2.30759408     4.05940025     0.06040290
C     -0.09071224     3.98956654    -0.81952934
C     -0.99471231     4.50113189    -1.42485848
H     -0.66885396     1.78451823     0.74650141
H      0.88761360     4.77264001     1.63899301
H      1.68672165     3.16384905     2.00109496
H      3.17728261     3.41677113    -0.00801778
H      2.41110698     5.03703355    -0.39326898
H     -1.79022734     4.95227781    -1.96527766
      13
Molecule      10466 -1370.22528396   O=COC1(CC1)C#N
O      0.10323098     0.00771463     0.13272833
C      0.09986015     1.19185465     0.24364629
O      1.07928880     1.96474412    -0.30925782
C      0.98675990     3.35622845    -0.09154399
C      1.40472165     3.90155921     1.26264617
C      2.31154225     4.05651291     0.07533048
C     -0.07183657     4.01178729    -0.82315894
N     -0.92628377     4.53603508    -1.39955080
H     -0.66054390     1.78300123     0.78381725
H      0.87757518     4.77005685     1.63862029
H      1.66501216     3.15662220     2.00563950
H      3.17739974     3.40892482     0.00672183
H      2.42034861     5.03390739    -0.37774449
      15
Molecule      10467 -1483.63507030   N=COC1(CC1)C=O
N     -0.18660834     1.29554962     0.02873149
C     -0.11893261     0.04157523     0.11480199
O     -1.19897383    -0.70257731    -0.24731833
C     -1.07178326    -2.08693769    -0.14084916
C     -1.32236486    -2.74095772     1.21762947
C     -2.36166377    -2.82080229     0.14591560
C     -0.08396748    -2.74015040    -1.03966689
O      0.69065412    -2.15163149    -1.74876240
H      0.68985243     1.71230713     0.33556066
H      0.72667684    -0.55568594     0.47016966
H     -0.75516023    -3.62990034     1.47128458
H     -1.48614925    -2.04826354     2.03460686
H     -3.23177615    -2.18124332     0.22992553
H     -2.52813503    -3.76698492    -0.35685810
H     -0.11193887    -3.85307499    -0.99116879
      16
Molecule      10468 -1610.02551751   O=CCC1(CC1)C=O
O     -0.26017754     1.12305494     1.19554797
C      0.07604226     1.12949545     0.03841326
C      1.44348348     1.58336311    -0.44026385
C      1.34395103     2.83049556    -1.30911866
C      0.99224665     4.16996877    -0.66174492
C      2.37842863     3.94419935    -1.15481369
C      0.83483716     2.62972163    -2.68676556
O      0.49311654     1.56567775    -3.14391268
H     -0.61662392     0.81232769    -0.76903263
H      2.06505233     1.76981321     0.43919874
H      1.89039636     0.77718638    -1.03476983
H      0.34897482     4.84622265    -1.21490449
H      0.80335837     4.13996829     0.40536943
H      3.16947988     3.76392253    -0.43625301
H      2.69704645     4.46004056    -2.05469471
H      0.79037986     3.56143847    -3.29755654
      15
Molecule      10469 -1483.67209336   O=CCC1(CN1)C=O
O      0.64608691     0.03001337    -0.75978045
C      0.19897831     0.97216041    -0.15224873
C      1.03899504     2.19924996     0.16675277
C      1.21585476     3.05585480    -1.08197551
C      2.59342524     3.45276182    -1.52640668
N      1.83811683     2.47804052    -2.29644817
C      0.08370588     3.97394998    -1.40681191
O     -0.88393524     4.12727815    -0.70361308
H     -0.85966895     0.99327234     0.17844144
H      0.56546582     2.79844277     0.94839346
H      2.01515629     1.84862792     0.51435206
H      2.75249606     4.40755366    -2.02111948
H      3.41237796     3.12701042    -0.89016303
H      2.11807065     1.52091467    -2.08884594
H      0.20518182     4.50571095    -2.37463486
      14
Molecule      10470 -1418.98778978   O=CCC1(CO1)C=O
O      0.52291170    -0.29294423     0.06134793
C      0.23536950     0.81386642    -0.30805875
C      1.02624754     2.05831851     0.06882048
C      1.20132087     3.01069246    -1.09230845
C      2.51861724     3.60688391    -1.41635470
O      1.99272074     2.55583012    -2.20559620
C      0.00233153     3.80051340    -1.52792698
O     -1.01837936     3.87855691    -0.89347049
H     -0.65715766     0.99994214    -0.94403484
H      0.45464308     2.58117140     0.84718505
H      1.98500650     1.74570926     0.48715480
H      2.57525518     4.57983470    -1.90346005
H      3.36105935     3.35089430    -0.77618177
H      0.14246319     4.31057643    -2.50556387
      15
Molecule      10471 -1506.50026033   O=CNC1(CC1)C=O
O      0.37001642     2.30861157    -1.42452191
C      0.10041875     1.81283577    -0.34671355
N      0.96836699     1.15630985     0.45871698
C      2.35514289     0.91347801     0.21167932
C      2.91309803     0.62911529    -1.18128916
C      3.25893687     1.91511340    -0.50387159
C      2.97165542     0.16030304     1.32578883
O      2.36619413    -0.19616786     2.30978755
H     -0.91329197     1.85087416     0.09644445
H      0.64837314     0.77579467     1.34028915
H      3.66491142    -0.14848354    -1.26573982
H      2.18984021     0.67876457    -1.98388480
H      2.76226609     2.80596822    -0.86366887
H      4.25789774     2.05567985    -0.10455760
H      4.05158030    -0.05803329     1.18939690
      14
Molecule      10472 -1433.53220425   O=COC1(CC1)C=O
O      0.06024461     0.00792772     0.04108535
C      0.07890322     1.19292424     0.15514676
O      1.15749678     1.93054265    -0.23017311
C      1.04672513     3.32214935    -0.11777588
C      1.34162736     3.97465112     1.23038449
C      2.34863334     4.04867275     0.12828083
C      0.03098393     3.96558452    -0.99223664
O     -0.76862659     3.36165204    -1.65902608
H     -0.72816424     1.80446275     0.59177201
H      0.78386599     4.86522719     1.49867850
H      1.52731043     3.28408429     2.04455690
H      3.21926518     3.40691249     0.18708445
H      2.50295896     4.99297993    -0.38181181
H      0.06366360     5.07815595    -0.96895608
      16
Molecule      10473 -1662.14143393   CC#CC1(CC1)C#C
C     -0.01805649     1.45775833     0.01760567
C     -0.00054382     0.00232116     0.00823735
C      0.02177929    -1.20165427    -0.00423319
C      0.04428088    -2.64387826    -0.01653253
C     -0.49964306    -3.37976636     1.21762052
C     -1.30324272    -3.38157056    -0.03964857
C      1.14414191    -3.25819059    -0.71864186
C      2.05634174    -3.78186549    -1.30098587
H      0.88805366     1.86289519    -0.44625814
H     -0.87737458     1.85303080    -0.53562209
H     -0.07005901     1.85147341     1.03887009
H      0.02010814    -4.28682199     1.50148079
H     -0.82307728    -2.75242975     2.03925663
H     -2.18552059    -2.75543413    -0.09239952
H     -1.34145648    -4.28988719    -0.62868771
H      2.86577667    -4.23423418    -1.81778885
      15
Molecule      10474 -1579.83729197   CC#CC1(CC1)C#N
C     -0.00168111     1.45411359     0.00425971
C      0.00833958    -0.00082681     0.00975814
C      0.02453683    -1.20453118     0.00966336
C      0.04090176    -2.64356660     0.01133375
C     -0.52393887    -3.39475407     1.22683662
C     -1.29223218    -3.40498117    -0.05012867
C      1.16337704    -3.26097400    -0.65905687
N      2.05568925    -3.76824130    -1.19185777
H      0.88681613     1.84563466    -0.50261659
H     -0.88159277     1.84587220    -0.51743314
H     -0.00782607     1.85737069     1.02270586
H     -0.00075929    -4.29529799     1.52484065
H     -0.87001293    -2.76734656     2.03869868
H     -2.17602928    -2.78472021    -0.13201909
H     -1.30404659    -4.31264898    -0.64131601
      15
Molecule      10475 -1535.72337630   CC#CC1(CN1)C#C
C     -0.01911728     1.44890403     0.00859114
C      0.00678687    -0.00590269     0.01695773
C      0.03709137    -1.21012654     0.02225336
C      0.06217296    -2.65272914     0.00915273
C     -0.53163205    -3.37363873     1.19217524
N     -1.24453717    -3.37867653    -0.07996237
C      1.15454889    -3.26088646    -0.71366897
C      2.07896753    -3.76069405    -1.29549314
H      0.89729030     1.85197933    -0.43596382
H     -0.86501382     1.82964197    -0.57434621
H     -0.10259696     1.85407539     1.02298520
H     -0.10002743    -4.32766067     1.47880443
H     -0.89287044    -2.75534454     2.00869899
H     -1.98675822    -2.68238150    -0.06533821
H      2.88974048    -4.20311696    -1.81920678
      14
Molecule      10476 -1452.37819614   CC#CC1(CN1)C#N
C     -0.00459882     1.44688561    -0.00675985
C      0.01326699    -0.00718714     0.01574940
C      0.03595476    -1.21109876     0.03385574
C      0.05648632    -2.64994708     0.03262096
C     -0.52642411    -3.38984340     1.20932645
N     -1.22566865    -3.40424898    -0.06792517
C      1.16118171    -3.25918148    -0.68606855
N      2.05735192    -3.73694375    -1.23691365
H      0.96300347     1.83924284    -0.33705162
H     -0.76962235     1.82451918    -0.69354282
H     -0.21042526     1.85808479     0.98717621
H     -0.07971249    -4.33580787     1.49897221
H     -0.89873276    -2.77331885     2.02178586
H     -1.98530658    -2.72713188    -0.06863391
      14
Molecule      10477 -1470.98887197   CC#CC1(CO1)C#C
C     -0.02125410     1.45270753    -0.00682038
C      0.00832496    -0.00118986     0.01026277
C      0.02732525    -1.20465805     0.01910092
C      0.06840832    -2.64659588     0.02539130
C     -0.59346138    -3.39849551     1.12547845
O     -1.20378014    -3.31879329    -0.14956771
C      1.18486597    -3.25438814    -0.66221740
C      2.12112794    -3.75115311    -1.22738877
H      0.74932620     1.85408193    -0.67362183
H     -0.99116304     1.82041088    -0.35885838
H      0.15061613     1.86713219     0.99246788
H     -0.19389832    -4.37261424     1.40257870
H     -1.07371566    -2.82989558     1.92002621
H      2.94541404    -4.19010251    -1.73326670
      13
Molecule      10478 -1386.43824611   CC#CC1(CO1)C#N
C     -0.01357095     1.45355951    -0.02248116
C      0.01352901     0.00082821     0.01360407
C      0.03076139    -1.20227043     0.03827944
C      0.07571762    -2.63933095     0.05850198
C     -0.58561660    -3.41950090     1.13864287
O     -1.15908837    -3.34828888    -0.15535259
C      1.22846292    -3.24028774    -0.59726205
N      2.15240345    -3.71076281    -1.10665030
H      0.84027385     1.84461161    -0.58543686
H     -0.92756495     1.81409661    -0.50610678
H      0.02405452     1.87717973     0.98656574
H     -0.16781591    -4.38356800     1.42208743
H     -1.10038327    -2.86260544     1.91865118
      16
Molecule      10479 -1640.90714101   CC#CC1(CC1)C=O
C     -0.02952115     1.47270786    -0.01018138
C     -0.02186243     0.01762558    -0.01050749
C     -0.00379900    -1.18617612    -0.01886546
C      0.02411830    -2.62057520    -0.03323218
C     -0.46301161    -3.39310298     1.20597862
C     -1.30485817    -3.39725174    -0.01535348
C      1.12363137    -3.29188824    -0.78880847
O      2.00113230    -2.73862290    -1.39549086
H      0.81202546     1.86567628    -0.59097226
H     -0.95073121     1.86911579    -0.45150525
H      0.05286075     1.87406995     1.00601576
H      0.08070974    -4.29540412     1.46587120
H     -0.75987245    -2.77868220     2.04638415
H     -2.19783353    -2.78576238    -0.03977807
H     -1.35141084    -4.30246235    -0.61180184
H      1.06033562    -4.40588141    -0.74142319
      15
Molecule      10480 -1514.75012732   CC#CC1(CN1)C=O
C     -0.02938250     1.48975157     0.03504371
C     -0.00398396     0.03536779     0.02945294
C      0.02950862    -1.16851181     0.02375091
C      0.06613599    -2.60218693    -0.01479119
C     -0.47177422    -3.37871520     1.16409838
N     -1.21088257    -3.37978370    -0.08485843
C      1.16440814    -3.26766583    -0.79584010
O      2.11855089    -2.70831538    -1.26322257
H      0.98289342     1.89551840    -0.06671957
H     -0.62961199     1.88171061    -0.79331129
H     -0.45169552     1.87814762     0.96817594
H     -0.01081773    -4.32699332     1.42893878
H     -0.82109467    -2.78199188     2.00105877
H     -1.98223714    -2.71821929    -0.04305171
H      1.00135513    -4.36357010    -0.89609289
      14
Molecule      10481 -1449.00658776   CC#CC1(CO1)C=O
C     -0.04968073     1.51136802     0.02528872
C     -0.01419045     0.05803571     0.02407756
C      0.01468808    -1.14507331     0.01852626
C      0.08079302    -2.57709258    -0.01113570
C     -0.54917883    -3.40012406     1.05911528
O     -1.15372349    -3.30971362    -0.21191944
C      1.23497382    -3.23137266    -0.72858979
O      2.21412301    -2.66210108    -1.12360278
H      0.82569426     1.92285896    -0.48812231
H     -0.94340437     1.88177247    -0.48834441
H     -0.05991181     1.90974508     1.04548611
H     -0.12087299    -4.36921283     1.31603139
H     -1.04616813    -2.86789358     1.86756057
H      1.07703715    -4.32521677    -0.85712551
      20
Molecule      10482 -1938.64344129   CCC1(CC#C)CC1
C      0.90583722    -0.04250853    -1.20126829
C     -0.03363463    -0.13834980     0.00727948
C      0.61806012    -0.70210528     1.26144101
C      1.75493335     0.13288463     1.85662250
C      1.34035820     1.47198608     2.26731814
C      0.98480318     2.57228043     2.59658880
C     -0.25160166    -1.45655471     2.23451808
C      0.74985151    -2.20157727     1.38152883
H      1.34525999    -1.01717539    -1.43941480
H      0.36539886     0.30765420    -2.08608606
H      1.72633169     0.66006304    -1.02347273
H     -0.44300342     0.85359738     0.23431005
H     -0.88928355    -0.77321776    -0.25238673
H      2.17278782    -0.39590937     2.72227679
H      2.57590073     0.21571956     1.13254586
H      0.67831312     3.54433287     2.89380154
H     -0.04419916    -1.35457743     3.29463896
H     -1.30518005    -1.56533183     1.99987168
H      0.37356104    -2.81093579     0.56630301
H      1.63158846    -2.60927321     1.86547177
      18
Molecule      10483 -1753.00041247   CCC1(CC#C)CO1
C      0.00976755     1.08626323    -0.12395993
C     -0.44919401    -0.35530413    -0.37680815
C     -1.50115103    -0.83285859     0.60653522
C     -2.85418690    -0.11806868     0.58768316
C     -3.55949965    -0.25507307    -0.68124537
C     -4.12702375    -0.37800208    -1.73365624
C     -1.44717905    -2.20023939     1.13895158
O     -1.02164188    -1.08612447     1.93342600
H      0.82645075     1.35344566    -0.80067648
H     -0.79780560     1.80676947    -0.28752620
H      0.36828827     1.20268803     0.90332036
H     -0.85025542    -0.45195526    -1.39228349
H      0.41096589    -1.02891358    -0.30495315
H     -3.46349713    -0.51813762     1.40546903
H     -2.70173593     0.94488825     0.81261475
H     -4.63664690    -0.48338064    -2.65921023
H     -2.36113247    -2.69026310     1.47261088
H     -0.65356491    -2.87305682     0.81729704
      19
Molecule      10484 -1857.21530256   CCC1(CC#N)CC1
C      0.22902705    -1.01041389     1.85249165
C      0.02848536    -0.50518877     0.41824164
C     -1.38334400    -0.69143816    -0.11931956
C     -2.48075397     0.08298561     0.61115328
C     -2.28767545     1.53404034     0.54992048
N     -2.11885723     2.67610797     0.49739249
C     -1.56454675    -0.88493559    -1.60394922
C     -1.77234775    -2.04650538    -0.66036656
H      1.27583254    -0.91036333     2.15392106
H     -0.36894410    -0.44376805     2.57371140
H     -0.04811044    -2.06610878     1.94288535
H      0.29883643     0.55665618     0.35953166
H      0.71942859    -1.03314664    -0.24914813
H     -3.45886323    -0.15063654     0.17690909
H     -2.53069692    -0.21199880     1.66580957
H     -2.43764864    -0.44961131    -2.07859330
H     -0.67705339    -0.88176304    -2.22717929
H     -1.02247743    -2.83013964    -0.64014474
H     -2.78510087    -2.40177434    -0.50026368
      18
Molecule      10485 -1731.98072779   CCC1(CC#N)CN1
C     -0.69410568     0.61087699    -0.56542991
C     -0.35856354    -0.69511395     0.16976126
C      0.82122623    -0.62418646     1.13116572
C      0.61727188     0.12626377     2.44995954
C      0.43630054     1.57303148     2.31685436
N      0.29332813     2.71666441     2.23262872
C      1.76463540    -1.77489336     1.16537774
N      2.18014752    -0.48302831     0.59099750
H      0.17443214     0.99402658    -1.11112307
H     -1.49364853     0.43611915    -1.29159585
H     -1.02444769     1.39690234     0.11615547
H     -1.24207028    -1.04615979     0.71897737
H     -0.13677259    -1.47346488    -0.57072594
H     -0.24971398    -0.28413342     2.98144992
H      1.49263960    -0.03590377     3.08620292
H      2.27003390    -2.04816557     2.08821805
H      1.56761121    -2.60936049     0.49768843
H      2.16053932    -0.52524522    -0.42503444
      17
Molecule      10486 -1670.02358037   CCC1(CC#N)CO1
C      0.83398535    -1.72399545     0.06937028
C     -0.07051287    -0.76636577    -0.70870898
C     -1.49421589    -0.65752227    -0.18730719
C     -2.40070126     0.30587344    -0.95834006
C     -1.85943377     1.66305779    -1.03934714
N     -1.42380886     2.73084898    -1.10912680
C     -2.15718555    -1.73974403     0.55520795
O     -1.65407781    -0.58102091     1.23004480
H      1.86847845    -1.62452451    -0.26944462
H      0.80080200    -1.49923376     1.13854758
H      0.54222404    -2.76932007    -0.07215521
H      0.36255180     0.24114226    -0.69049253
H     -0.11469934    -1.05707664    -1.76644909
H     -2.55645309    -0.06554631    -1.97827787
H     -3.37906191     0.34895751    -0.47061137
H     -3.24279827    -1.82890983     0.52716837
H     -1.62488828    -2.66499443     0.76045386
      18
Molecule      10487 -1744.95197602   COC1(CC#C)CC1
C     -1.54566052    -0.71439545    -0.42841712
O     -0.21346526    -0.37327015    -0.09663193
C      0.74034003    -0.73755347    -1.04976281
C      0.68302788     0.03292323    -2.36808433
C      0.81951958     1.47602971    -2.20088885
C      0.93124600     2.66413110    -2.06125623
C      2.06849513    -1.10370827    -0.47037320
C      1.18238616    -2.18171032    -1.06892424
H     -1.92980267    -0.12306039    -1.27109523
H     -1.64283915    -1.78164836    -0.67396579
H     -2.15452243    -0.49471868     0.45159049
H      1.47861117    -0.34129416    -3.02314048
H     -0.25833100    -0.18880214    -2.88751040
H      1.03102103     3.71337571    -1.93403362
H      2.96436445    -0.80755113    -1.00474260
H      2.14675575    -1.06863810     0.60965101
H      0.68775654    -2.85377746    -0.37689206
H      1.47341955    -2.63373307    -2.01132214
      17
Molecule      10488 -1663.24208554   COC1(CC#N)CC1
C      0.43369853    -0.73616314     1.56321839
O      0.02412716    -0.35342037     0.26187364
C     -1.25890179    -0.76121747    -0.09817591
C     -2.39401114    -0.03209123     0.61732545
C     -2.35939746     1.41550553     0.40229835
N     -2.33916015     2.55823735     0.23487257
C     -1.41395567    -1.11622224    -1.54258805
C     -1.45972280    -2.20598254    -0.48752547
H      1.48516966    -0.45646459     1.65395374
H     -0.13123736    -0.21512667     2.34861193
H      0.33407926    -1.81950413     1.71673664
H     -3.35648485    -0.41639626     0.26493022
H     -2.35931404    -0.22475747     1.69588877
H     -2.33218943    -0.84071933    -2.04929879
H     -0.51853189    -1.04678494    -2.14815271
H     -0.59517280    -2.85515390    -0.40982568
H     -2.40828691    -2.68621332    -0.27210375
      18
Molecule      10489 -1750.56442071   OCC1(CC#C)CC1
O      0.18699342    -1.15121856     1.62154561
C      0.04579150    -0.52895369     0.34828890
C     -1.41116912    -0.57773586    -0.04322574
C     -2.34112486     0.19540879     0.89173404
C     -2.10819302     1.63736648     0.87376078
C     -1.89875480     2.82115223     0.84705855
C     -1.74448209    -0.62582402    -1.51171094
C     -1.93353053    -1.85392817    -0.65373957
H      1.04177968    -0.90173296     1.98376712
H      0.37898592     0.51874110     0.38359083
H      0.64879869    -1.04771751    -0.41369450
H     -3.38403098    -0.00650435     0.61923598
H     -2.20235655    -0.18440166     1.91078450
H     -1.72649005     3.86855909     0.82994733
H     -2.62661343    -0.08994153    -1.84522879
H     -0.92788815    -0.61844850    -2.22613580
H     -1.23915229    -2.67828808    -0.77378268
H     -2.94613464    -2.15949113    -0.41254939
      17
Molecule      10490 -1627.79407563   OCC1(CC#C)CN1
O      0.41608200     1.02971610     0.58035605
C      0.09774354    -0.10095385    -0.21147085
C     -1.36406250    -0.51167264    -0.09052416
C     -2.34830541     0.23069977    -0.99538781
C     -2.23523379     1.68637823    -0.91582775
C     -2.12087098     2.88319625    -0.85935960
C     -1.67708504    -1.90743941     0.31345455
N     -1.87091320    -0.79435579     1.25685930
H     -0.14973064     1.75416543     0.28452645
H      0.34986293     0.06254262    -1.27167702
H      0.74032031    -0.90881372     0.15437052
H     -2.18932194    -0.08257526    -2.03593245
H     -3.36506920    -0.06955359    -0.72120210
H     -2.05132987     3.94222255    -0.81307720
H     -2.59476547    -2.38144620    -0.02610019
H     -0.84665148    -2.59278545     0.46301267
H     -1.10373067    -0.73774649     1.92310962
      16
Molecule      10491 -1565.74217428   OCC1(CC#C)CO1
O      0.76704534    -1.59428772    -0.29473078
C     -0.14670444    -0.70027104    -0.88934728
C     -1.46405067    -0.64736988    -0.12580860
C     -2.47988085     0.39328762    -0.58467175
C     -1.96923321     1.76092201    -0.57404444
C     -1.54749013     2.88594180    -0.56537319
C     -1.92981577    -1.84217703     0.58565423
O     -1.29541838    -0.76029879     1.29369203
H      0.76537358    -1.37884820     0.64728286
H      0.26194147     0.31947793    -0.95146406
H     -0.32594725    -1.04817586    -1.91323725
H     -2.81470139     0.13383510    -1.59836476
H     -3.36078524     0.32465311     0.06321478
H     -1.17860710     3.88176780    -0.55423166
H     -2.99057277    -1.96765832     0.79616873
H     -1.34279078    -2.75449556     0.52345789
      17
Molecule      10492 -1669.41364116   OCC1(CC#N)CC1
O      0.17884455    -1.15797319     1.62077608
C      0.05125666    -0.54739891     0.34204512
C     -1.40708343    -0.58369729    -0.04919385
C     -2.32843538     0.16659434     0.90942632
C     -2.07923094     1.61014975     0.91437462
N     -1.86249321     2.74541739     0.90734288
C     -1.74980278    -0.60215678    -1.51640161
C     -1.94376650    -1.84371899    -0.68062682
H      1.03810346    -0.92396358     1.98317873
H      0.40191089     0.49536479     0.36577255
H      0.64529971    -1.08103699    -0.41597374
H     -3.37737400    -0.00249060     0.64518798
H     -2.17893120    -0.21515615     1.92485328
H     -2.62944726    -0.05532348    -1.83833992
H     -0.93417798    -0.58419758    -2.23123930
H     -1.25480007    -2.66992141    -0.81591345
H     -2.95720925    -2.14690131    -0.44057953
      16
Molecule      10493 -1545.55707719   OCC1(CC#N)CN1
O      0.36523739     1.05779041     0.63897889
C      0.07848176    -0.04533920    -0.19981286
C     -1.37190564    -0.50825975    -0.09712659
C     -2.37567490     0.20267522    -1.00696097
C     -2.25974258     1.65893972    -0.91498680
N     -2.10671706     2.80229933    -0.83213936
C     -1.65080890    -1.91384578     0.29965849
N     -1.88843569    -0.80867425     1.23959911
H     -0.11549435     1.82828593     0.31300231
H      0.33084188     0.16398281    -1.25118145
H      0.73981971    -0.84993412     0.13764710
H     -2.21742775    -0.08809718    -2.05237879
H     -3.39083963    -0.09169487    -0.72646308
H     -2.54910720    -2.41471858    -0.05266040
H     -0.80060659    -2.57283796     0.45514290
H     -1.13649103    -0.72425992     1.91992144
      15
Molecule      10494 -1483.01948351   OCC1(CC#N)CO1
O      0.76277398    -1.59733782    -0.29974340
C     -0.13958409    -0.68355527    -0.87527549
C     -1.46388277    -0.64873074    -0.12171036
C     -2.48484629     0.38699694    -0.58068412
C     -1.96999386     1.75718308    -0.54382672
N     -1.55878212     2.83647145    -0.52015369
C     -1.93685871    -1.85034394     0.57373191
O     -1.31800877    -0.76835364     1.29561282
H      0.80669047    -1.37575766     0.63941425
H      0.27529261     0.33607391    -0.90777306
H     -0.31094442    -1.00313168    -1.90959293
H     -2.80551773     0.16316995    -1.60545577
H     -3.37027086     0.32841733     0.05936132
H     -2.99974649    -1.98240870     0.76730610
H     -1.34215717    -2.75720685     0.51142284
      18
Molecule      10495 -1759.08223425   CC#CC1(CO)CC1
C      0.01910263     1.46793643    -0.03381308
C      0.01587519     0.01153456    -0.02442859
C     -0.01389471    -1.19442246    -0.00576888
C      0.02302448    -2.63453453    -0.02409704
C      1.05814407    -3.20580968    -0.98621468
O      2.37734668    -2.80661292    -0.67073426
C     -0.23902436    -3.38490521     1.27096746
C     -1.26718538    -3.41259198     0.17627844
H      0.70681814     1.87524200     0.71579009
H      0.32368844     1.85899865    -1.01094075
H     -0.97884354     1.86556719     0.18198346
H      1.04496610    -4.29939262    -0.92954292
H      0.78898727    -2.92023794    -2.01555323
H      2.37058478    -1.84341183    -0.61819312
H      0.35511403    -4.27474080     1.44826903
H     -0.44992542    -2.79665500     2.15586483
H     -2.17815173    -2.84163441     0.30979644
H     -1.38661900    -4.32528165    -0.39856415
      17
Molecule      10496 -1634.74186047   CC#CC1(CO)CN1
C     -0.05730893     1.53508858     0.13075425
C      0.01797422     0.08184134     0.10854829
C      0.08246356    -1.12137469     0.08707177
C      0.17795534    -2.55732700     0.04180770
C      1.42722436    -3.14328306    -0.60279050
O      1.42842532    -2.94875653    -2.00028538
C     -0.56893971    -3.35767350     1.05823506
N     -1.04082639    -3.33292719    -0.33254803
H      0.80951587     1.98029414    -0.36961172
H     -0.95557466     1.89459174    -0.38349188
H     -0.08415907     1.92072475     1.15597919
H      2.32285965    -2.65010237    -0.21386547
H      1.48168488    -4.21172860    -0.34344122
H      0.59771249    -3.32274622    -2.31860036
H     -0.16147667    -4.30985452     1.38755242
H     -1.13054776    -2.81277966     1.81072467
H     -1.82663964    -2.69272785    -0.41346296
      16
Molecule      10497 -1569.72121182   CC#CC1(CO)CO1
C      0.02632120     1.52164775     0.10734626
C      0.06080885     0.06775012     0.07620159
C      0.07987503    -1.13571473     0.04252745
C      0.15217926    -2.57461486     0.00440326
C      1.41322835    -3.18165042    -0.58895398
O      1.54239986    -2.87802254    -1.96115574
C     -0.67865769    -3.38404366     0.91875224
O     -1.04722688    -3.25633756    -0.44972350
H      0.82287488     1.94908088    -0.51107945
H     -0.92919691     1.89928235    -0.27266433
H      0.15273103     1.90253548     1.12674693
H      2.29779253    -2.77044721    -0.09298426
H      1.39047748    -4.26778083    -0.41188150
H      0.73402254    -3.18096007    -2.39065753
H     -0.33023269    -4.37015838     1.22506203
H     -1.32609130    -2.87282369     1.62839323
      20
Molecule      10498 -1946.85001013   CCC1(CC1)C#CC
C     -0.36740658     1.41900228    -0.01864469
C      0.20257380    -0.00101272    -0.07780886
C      0.80633399    -0.46831591     1.24513770
C     -0.13813083    -1.04980777     2.28892445
C      0.79803296    -1.95985835     1.54540502
C      1.93432568     0.29593501     1.71602354
C      2.87929559     0.94652533     2.08684096
C      4.02229656     1.72551531     2.54258264
H      0.40919613     2.13722880     0.26037353
H     -0.77589749     1.71826523    -0.98880797
H     -1.17002738     1.49095529     0.72295572
H     -0.58698243    -0.70656176    -0.36431869
H      0.97135533    -0.05938176    -0.85789757
H      0.07081322    -0.83924314     3.33085996
H     -1.19291268    -1.07857511     2.03554088
H      0.38627148    -2.61413594     0.78413442
H      1.64783828    -2.36708271     2.08008193
H      4.78501947     1.08483245     2.99963119
H      4.49726823     2.25728772     1.71041903
H      3.72983699     2.47407308     3.28785287
      19
Molecule      10499 -1820.90885970   CCC1(CN1)C#CC
C      0.12140519     1.45335702     0.31588704
C     -0.02767702     0.01044417    -0.17770808
C     -1.45332980    -0.51987051    -0.06482783
C     -1.65132616    -1.96998892     0.23596448
N     -1.93568683    -0.96688529     1.27044646
C     -2.43199935     0.17037278    -0.87305939
C     -3.21809195     0.75077430    -1.57759351
C     -4.18552746     1.44450527    -2.41556540
H      1.15430667     1.79756686     0.20840030
H     -0.52466515     2.12579698    -0.25557637
H     -0.15607552     1.54294301     1.37146802
H      0.29085693    -0.05673541    -1.22478850
H      0.63369425    -0.65315194     0.39423207
H     -2.52618572    -2.48024852    -0.15496643
H     -0.76193198    -2.58918613     0.32741641
H     -1.15798105    -0.92280120     1.92658292
H     -5.17797627     0.98772813    -2.33337258
H     -4.28150057     2.49765328    -2.12881518
H     -3.89394441     1.41360273    -3.47137397
      18
Molecule      10500 -1758.86574348   CCC1(CO1)C#CC
C     -0.35709345     1.39830774     0.04274672
C      0.23182288    -0.01409095     0.11081303
C      0.81712765    -0.46950123    -1.21643920
C      0.64352725    -1.86859840    -1.65946548
O     -0.16722499    -0.83648007    -2.20999840
C      1.94598236     0.28575667    -1.71112775
C      2.88858025     0.93261596    -2.09106398
C      4.02501145     1.70746197    -2.56637104
H      0.40932425     2.12982500    -0.22978742
H     -1.15264429     1.44618973    -0.70666187
H     -0.77900023     1.69028052     1.00876738
H      1.01861015    -0.06121322     0.87321186
H     -0.54457464    -0.73047977     0.39987482
H      1.37221386    -2.30692240    -2.33915518
H      0.13274091    -2.57136657    -1.00117531
H      4.83444229     1.05682306    -2.91513633
H      3.73773043     2.35747506    -3.40015987
H      4.42896895     2.34531904    -1.77268415
      18
Molecule      10501 -1752.64524211   COC1(CC1)C#CC
C      0.09060481     1.24749499     0.24383861
O     -0.21336534    -0.07085398    -0.17588394
C      0.60016000    -0.53327878    -1.21876070
C      1.95281616    -1.10971230    -0.82616176
C      0.81435592    -2.02435540    -1.20337698
C      0.46707364     0.15821775    -2.47797495
C      0.34362143     0.75498804    -3.51787077
C      0.19065382     1.46435791    -4.77968484
H      1.12433850     1.32655228     0.61032582
H     -0.04862659     1.97121715    -0.56976303
H     -0.59775693     1.48388230     1.05823827
H      2.78012806    -0.99171649    -1.51581393
H      2.20895814    -1.04129594     0.22513467
H      0.31208606    -2.55607547    -0.40365434
H      0.84970645    -2.53814065    -2.15623466
H      0.28087661     0.78014659    -5.63077545
H     -0.79312072     1.94206125    -4.84588572
H      0.94888969     2.24626419    -4.90001341
      19
Molecule      10502 -1809.76554655   CCC1(CC1)NC=O
C     -1.55840682    -0.06792077    -0.22962740
C     -0.05743340    -0.17405667     0.05821136
C      0.75603471    -0.67216724    -1.12753151
C      2.05136812    -1.39802890    -0.87826898
C      0.85269002    -2.15381556    -1.39962163
N      0.71260019     0.16869288    -2.30029339
C      1.36324492     1.36266683    -2.38882583
O      2.09688378     1.82566628    -1.54291456
H     -1.75357950     0.62016154    -1.05867398
H     -1.98397380    -1.04220510    -0.49445097
H     -2.09915312     0.30771672     0.64395185
H      0.34094722     0.80147096     0.35770267
H      0.11045225    -0.85435503     0.90109161
H      2.86854103    -1.20716730    -1.56253036
H      2.35120261    -1.54797365     0.15265312
H      0.32587548    -2.82220883    -0.72724840
H      0.87470921    -2.48266078    -2.43319517
H      0.05806660    -0.06109980    -3.03224823
H      1.15050412     1.87137077    -3.35202960
      18
Molecule      10503 -1741.01058905   CCC1(CC1)OC=O
C     -1.53466582    -0.17237987    -0.22097446
C     -0.02749556    -0.13864333     0.05555916
C      0.80236309    -0.63496750    -1.11028115
C      2.16200784    -1.25273111    -0.90915596
C      0.98751148    -2.10064324    -1.35361541
O      0.60472441     0.12089620    -2.30451148
C      1.30065400     1.27137808    -2.42398523
O      1.16660169     2.00866135    -3.35420246
H     -1.78532012     0.43630113    -1.09378994
H     -1.87462847    -1.19404668    -0.41813505
H     -2.09510981     0.21198568     0.63592047
H      0.28323712     0.88362875     0.30837843
H      0.21050943    -0.75542423     0.92978282
H      2.92789400    -1.04362285    -1.64723441
H      2.52935313    -1.35735090     0.10586840
H      0.54589081    -2.79221547    -0.64495952
H      0.97485814    -2.43137226    -2.38528312
H      2.00059588     1.43992825    -1.58494482
      20
Molecule      10504 -1913.41881566   CCC1(CC=O)CC1
C      0.37927616     0.14163508     1.70309891
C      0.03348690     0.01269950     0.21446724
C     -1.28665256    -0.69883013    -0.06093874
C     -2.53415168    -0.01073616     0.48480111
C     -2.74715605     1.35442073    -0.13580379
O     -2.88389093     2.37991735     0.48090198
C     -1.42244641    -1.44459677    -1.37073564
C     -1.27652656    -2.20922303    -0.07746390
H      1.36781118     0.59238099     1.83262889
H     -0.33978044     0.77441843     2.23208188
H      0.38905711    -0.83854648     2.19138167
H      0.01349717     1.01204664    -0.24098798
H      0.83384960    -0.53537750    -0.29687423
H     -3.41488253    -0.62075597     0.24017497
H     -2.50119096     0.10428247     1.57221572
H     -2.76510246     1.35010416    -1.25083866
H     -2.38957439    -1.45771174    -1.86260789
H     -0.58116163    -1.43055804    -2.05545905
H     -0.33296974    -2.70939429     0.11431036
H     -2.14253327    -2.73746576     0.30705357
      19
Molecule      10505 -1789.19641366   CCC1(CC=O)CN1
C      0.79765656    -1.65294180     0.53200727
C     -0.06100617    -0.85425587    -0.45222743
C     -1.53154150    -0.65492173    -0.09346174
C     -2.30621143     0.14457484    -1.13652773
C     -1.84086761     1.58485190    -1.20363333
O     -1.54097078     2.16715949    -2.21496841
C     -2.27165663    -1.65215600     0.72189930
N     -1.93747571    -0.33026722     1.28826504
H      1.83272797    -1.68511007     0.18053678
H      0.81586533    -1.20320661     1.53079946
H      0.45475342    -2.68702087     0.63188722
H      0.39168654     0.13633578    -0.59629603
H     -0.02117946    -1.33815013    -1.43653783
H     -2.22695416    -0.30238457    -2.13233202
H     -3.36393718     0.16342502    -0.84481460
H     -1.79880722     2.08814089    -0.21197426
H     -3.33005360    -1.82000350     0.54011608
H     -1.73911171    -2.52108293     1.09540249
H     -1.14746129    -0.42343312     1.92129446
      18
Molecule      10506 -1727.07423125   CCC1(CC=O)CO1
C     -0.85032191     1.13144169    -0.17542710
C      0.03117271    -0.10442177     0.04300488
C      0.61917265    -0.66614509    -1.24018485
C      1.61858336     0.22607421    -1.96823758
C      2.11700327    -0.32955734    -3.28715290
O      3.27290530    -0.32519423    -3.62709986
C      0.66262493    -2.12347035    -1.43446288
O     -0.33344019    -1.32827360    -2.08887069
H     -0.27812359     1.98475456    -0.55282664
H     -1.64666122     0.91143111    -0.89270002
H     -1.31592064     1.44161124     0.76428256
H      0.84959881     0.13066059     0.73532609
H     -0.56492897    -0.89329111     0.51408030
H      1.12835511     1.18320047    -2.19893969
H      2.48038701     0.44576218    -1.33042935
H      1.31881266    -0.73140904    -3.94573048
H      1.41165955    -2.56715160    -2.09035570
H      0.29108870    -2.78323141    -0.65200789
      18
Molecule      10507 -1720.98048680   COC1(CC=O)CC1
C     -1.34431575     0.35312360    -0.31907455
O      0.02426217     0.08079469    -0.06696095
C      0.64055468    -0.74881737    -1.01372839
C      0.83611701    -0.10723744    -2.37688677
C      1.55335628     1.22409846    -2.25422273
O      1.18143380     2.24737923    -2.76666284
C      1.70648696    -1.63129671    -0.43393271
C      0.39411633    -2.23297542    -0.89751999
H     -1.48407228     0.98201727    -1.20823767
H     -1.92247119    -0.57281644    -0.44459715
H     -1.72076724     0.89421391     0.55179072
H      1.45151419    -0.77059088    -2.99867085
H     -0.10910219     0.05511716    -2.90377759
H      2.48079663     1.18982996    -1.63910769
H      2.60100518    -1.82145774    -1.01680998
H      1.86502021    -1.55118557     0.63485320
H     -0.29838273    -2.55384224    -0.12771939
H      0.38406078    -2.83628029    -1.79878381
      17
Molecule      10508 -1621.19706858   OCC1(CC1)NC=O
O     -0.13186323     1.40335118    -0.88829275
C     -0.02801153     0.16664834    -0.19876804
C     -1.37626160    -0.49394139     0.02335708
C     -1.98543962    -1.32735073    -1.07205655
C     -1.43566610    -1.99247104     0.16625006
N     -2.29767238     0.29168700     0.80839805
C     -2.19355800     0.44926471     2.15870257
O     -1.33083463    -0.04053080     2.85375447
H     -0.53333880     2.03338084    -0.28169209
H      0.59395942    -0.48241849    -0.82318811
H      0.47418152     0.28658282     0.77051517
H     -3.06340285    -1.29921508    -1.19168834
H     -1.43317789    -1.40844950    -2.00148123
H     -0.50315284    -2.54100903     0.09243723
H     -2.13828666    -2.39407954     0.88564135
H     -3.04180946     0.77669659     0.33120541
H     -3.00561601     1.09097699     2.55880137
      17
Molecule      10509 -1602.69306936   OCC1(CC1)OC=N
O      0.38049855     0.98212779     0.58963424
C     -0.26984468     0.38531146    -0.52129982
C     -1.42881044    -0.49778982    -0.10803080
C     -1.93545276    -1.54978454    -1.04272293
C     -1.22517263    -1.95048391     0.23406040
O     -2.42617788     0.22102354     0.58954632
C     -2.22096736     0.41064471     1.91556648
N     -2.91266927     1.26758253     2.53362727
H     -0.13089723     1.75447165     0.85090551
H     -0.63224387     1.14720811    -1.22549311
H      0.47874994    -0.22131965    -1.04172882
H     -3.00971601    -1.68658033    -1.07862660
H     -1.42527498    -1.68188568    -1.99068790
H     -0.22038562    -2.35378416     0.17319753
H     -1.83446558    -2.37147423     1.02550012
H     -1.44756897    -0.24208439     2.33314612
H     -2.66638631     1.25762752     3.52169940
      16
Molecule      10510 -1552.57765313   OCC1(CC1)OC=O
O      0.40331189     0.92582506     0.59837566
C     -0.23726958     0.33500919    -0.52212000
C     -1.42837193    -0.50692871    -0.11808887
C     -1.94718229    -1.56532983    -1.03975908
C     -1.27432772    -1.95697925     0.25862700
O     -2.41994441     0.25903850     0.54648921
C     -2.26046938     0.44830896     1.88040787
O     -2.96176357     1.19133652     2.49947510
H      0.00520896     1.78726093     0.75371611
H     -0.56074076     1.09727934    -1.24349532
H      0.49928836    -0.30457147    -1.02056730
H     -3.02399365    -1.67163352    -1.09625715
H     -1.42156588    -1.73144560    -1.97370963
H     -0.27955650    -2.38738859     0.22674036
H     -1.90878139    -2.34427404     1.04739107
H     -1.44073416    -0.15394351     2.30360928
      18
Molecule      10511 -1726.67074266   OCC1(CC=O)CC1
O     -0.02980992     1.67042976    -0.15137404
C      0.01563178     0.25784753    -0.11720802
C     -1.36793862    -0.38744451    -0.04481130
C     -2.33323420     0.28543261     0.93704470
C     -1.73713531     0.40779962     2.32252673
O     -0.89787280     1.22999275     2.61459295
C     -1.97306335    -0.95371651    -1.30484329
C     -1.43563142    -1.88256971    -0.24229537
H     -0.18085497     1.95438415     0.76114823
H      0.51649424    -0.07290428    -1.03407988
H      0.62703320    -0.09222332     0.72781438
H     -2.54141826     1.29777914     0.57390610
H     -3.27278037    -0.27365340     0.98194200
H     -2.08792439    -0.31940376     3.08592588
H     -3.04892099    -0.89338384    -1.43283690
H     -1.41017505    -0.84587201    -2.22594366
H     -0.50700593    -2.40782831    -0.44350236
H     -2.14587420    -2.45539607     0.34476144
      17
Molecule      10512 -1605.73147021   OCC1(CC=O)CN1
O      0.45087031     1.04091790     0.44141341
C      0.09922249    -0.07512370    -0.34843546
C     -1.35778734    -0.50604657    -0.15509556
C     -2.38948767     0.03377655    -1.12857273
C     -2.51023932     1.53611357    -1.21886146
O     -1.76449403     2.34659938    -0.72060823
C     -1.61076096    -1.82758651     0.48580860
N     -1.83688411    -0.58421605     1.23307867
H     -0.17149792     1.74500992     0.20091268
H      0.28954197     0.10462332    -1.41940916
H      0.76672279    -0.88482687    -0.03588761
H     -2.19675395    -0.32114780    -2.15397634
H     -3.38581889    -0.34929130    -0.87271716
H     -3.37631620     1.88465126    -1.82282184
H     -2.51128509    -2.38974950     0.24924377
H     -0.74888515    -2.44382712     0.72852408
H     -1.05682612    -0.37671719     1.85356262
      16
Molecule      10513 -1540.80181043   OCC1(CC=O)CO1
O      0.78689356    -1.65241914    -0.18326806
C     -0.09588962    -0.82027699    -0.89590744
C     -1.44722900    -0.69145240    -0.20216731
C     -2.40295110     0.32941669    -0.79219851
C     -1.89799100     1.75337557    -0.63155321
O     -1.88213023     2.57368221    -1.51182881
C     -1.94649528    -1.80896875     0.60660305
O     -1.33801117    -0.66431624     1.23351832
H      0.74242066    -1.35787361     0.73616273
H      0.32538931     0.18950674    -1.04114731
H     -0.23179452    -1.25852643    -1.89104167
H     -2.58842707     0.13753237    -1.85353336
H     -3.35952308     0.26464170    -0.25795194
H     -1.54828469     1.99698790     0.39595396
H     -3.01607835    -1.91317032     0.77876073
H     -1.36047751    -2.72220717     0.66300871
      22
Molecule      10514 -2031.77651416   CCC1(CCO)CC1
C      0.87323767    -0.12715142    -1.20095214
C     -0.06931212    -0.21193129     0.00600849
C      0.59545975    -0.70695260     1.28617307
C      1.73165992     0.13657522     1.84618876
C      1.31341200     1.54003775     2.27575750
O      2.44772190     2.16260314     2.86356093
C     -0.28580914    -1.42055651     2.28678043
C      0.70515276    -2.20426741     1.45889744
H      1.34463462    -1.09532136    -1.40047189
H      0.32782629     0.17328026    -2.10106779
H      1.67254310     0.60380932    -1.04294998
H     -0.52916427     0.76984589     0.17957791
H     -0.89826553    -0.88868412    -0.23500368
H      2.15919462    -0.36401735     2.72250807
H      2.54559675     0.22421425     1.11669808
H      0.95532470     2.11634925     1.40824889
H      0.47738523     1.47401259     2.99046510
H      2.20013775     3.05517686     3.12120604
H     -0.07301072    -1.28857773     3.34277578
H     -1.34133402    -1.52873725     2.05903715
H      0.31774204    -2.83855422     0.66790855
H      1.58335299    -2.60372562     1.95525282
      20
Molecule      10515 -1846.04124144   CCC1(CCO)CO1
C      0.08251496     1.31204305     0.64838195
C     -0.01286773    -0.07412261    -0.00156765
C     -1.38811090    -0.71316650     0.11894077
C     -2.52419142     0.01330744    -0.58504147
C     -3.89191931    -0.67418151    -0.53341248
O     -4.91674847     0.13837029    -1.08542179
C     -1.46289081    -2.15409009     0.41481832
O     -1.69115547    -1.18718690     1.44501011
H      1.11134879     1.68222542     0.61590184
H     -0.54685280     2.04891017     0.14019974
H     -0.22748619     1.26453424     1.69674518
H      0.25795167    -0.01199979    -1.06343301
H      0.71413935    -0.74266483     0.47181894
H     -2.62610176     1.00656365    -0.12642270
H     -2.24706579     0.18703602    -1.63180227
H     -3.88747102    -1.58348876    -1.14255955
H     -4.11744319    -0.96683254     0.50160887
H     -5.02954605     0.90044570    -0.50845616
H     -2.33287345    -2.74058038     0.12684296
H     -0.54040603    -2.72648715     0.50876625
      22
Molecule      10516 -2028.26120611   CCC1(COC)CC1
C      0.20801170    -0.97449562     1.85890936
C      0.00154833    -0.45811092     0.42956489
C     -1.40443535    -0.66684429    -0.11625703
C     -2.50178499     0.10410831     0.58010511
O     -2.24164016     1.48930958     0.45791179
C     -3.18859428     2.28509618     1.12583372
C     -1.56597460    -0.87844666    -1.60177364
C     -1.77276635    -2.03170580    -0.65008858
H      1.24816127    -0.84214927     2.17289419
H     -0.41927952    -0.43878088     2.57842526
H     -0.03270953    -2.04039690     1.93559523
H      0.23632683     0.61127708     0.38748793
H      0.71174191    -0.96018181    -0.23860441
H     -3.47938177    -0.14259006     0.13133408
H     -2.56138756    -0.17319213     1.64679253
H     -2.89915612     3.32953926     0.98492582
H     -4.20382841     2.14130670     0.72150569
H     -3.21994916     2.06768801     2.20591799
H     -2.43776703    -0.45190783    -2.08637618
H     -0.67162589    -0.87551445    -2.21566029
H     -1.01429429    -2.80678738    -0.61230069
H     -2.78336814    -2.39663819    -0.49714563
      21
Molecule      10517 -1904.34879379   CCC1(COC)CN1
C     -0.63113086     0.86646384     0.60112645
C      0.25081767    -0.33518242     0.23588435
C      0.55324071    -0.45504048    -1.24841186
C      1.38850994     0.65335247    -1.85315861
O      2.63163012     0.69864389    -1.18210658
C      3.46963783     1.72563843    -1.65270687
C      0.64274388    -1.80758708    -1.85253079
N     -0.50224465    -0.92826095    -2.16497324
H     -0.13507219     1.81473265     0.37341790
H     -1.58084070     0.84866129     0.05542009
H     -0.86039803     0.86538142     1.67100854
H      1.20092282    -0.27050747     0.77703790
H     -0.23838910    -1.25984347     0.56749313
H      1.52361043     0.46197977    -2.92884776
H      0.86857340     1.62213891    -1.76155502
H      4.39499124     1.68706692    -1.07256385
H      3.71345237     1.59811859    -2.71950123
H      3.01081069     2.71944520    -1.52540389
H      1.31804788    -1.99038479    -2.68402213
H      0.47886158    -2.66619422    -1.20653683
H     -1.31444451    -1.22141892    -1.62621947
      20
Molecule      10518 -1841.75346924   CCC1(COC)CO1
C      0.81050419     0.80858568     0.51224784
C      0.11676989    -0.31318856    -0.27097729
C     -1.33075634    -0.51860908     0.13139432
C     -2.30191830     0.59786400    -0.19880036
O     -2.30686781     0.78655504    -1.59771117
C     -3.13946549     1.84661613    -2.00422437
C     -1.86715660    -1.87499137     0.30648619
O     -1.53810260    -1.06682708     1.44183718
H      1.86826968     0.87086148     0.24042110
H      0.36233530     1.78614474     0.30835572
H      0.74618225     0.62332471     1.58870150
H      0.14403665    -0.09946154    -1.34488087
H      0.65566980    -1.25327058    -0.11257631
H     -3.30339737     0.33112770     0.17392901
H     -2.00138503     1.52662873     0.31460185
H     -3.06845981     1.92028279    -3.09202293
H     -4.19065358     1.66931233    -1.72720839
H     -2.82615743     2.80482819    -1.56018410
H     -2.92996033    -2.06251558     0.15832783
H     -1.21760003    -2.73362475     0.14302413
      24
Molecule      10519 -2221.14820424   CCCC1(CC)CC1
C     -2.05047262     1.52835013    -1.29407316
C     -1.91242349     0.00326464    -1.30167961
C     -1.67723599    -0.57902086     0.09941882
C     -1.62854482    -2.10100591     0.15326931
C     -0.51085052    -2.78447538    -0.62595244
C      0.90146692    -2.42740235    -0.14610196
C     -2.05733024    -2.75924222     1.44471541
C     -2.95353853    -2.82428468     0.22949760
H     -2.21027186     1.92145207    -2.30307081
H     -2.89697479     1.84651661    -0.67502835
H     -1.15074022     2.00606605    -0.88989700
H     -2.81594066    -0.44806142    -1.73106170
H     -1.08649954    -0.28049357    -1.96553719
H     -0.74920171    -0.16117157     0.51298153
H     -2.47979811    -0.23266320     0.76398004
H     -0.64975745    -3.86989039    -0.54871996
H     -0.60447504    -2.54806985    -1.69373129
H      1.65668935    -2.99405307    -0.69984470
H      1.12244996    -1.36445180    -0.28619806
H      1.02467332    -2.65365258     0.91842269
H     -1.54804068    -3.66803145     1.74957342
H     -2.36262013    -2.12594940     2.27134043
H     -3.86163200    -2.22976271     0.23594595
H     -3.05286007    -3.77611586    -0.28221359
      22
Molecule      10520 -2035.57545648   CCCC1(CC)CO1
C     -0.11171562     1.60329861    -0.11868037
C     -0.06830091     0.07536279    -0.20603759
C     -1.35740130    -0.57969494     0.31204630
C     -1.40408874    -2.09003649     0.13408572
C     -0.38798879    -2.88881644     0.94019730
C     -0.44781140    -4.40761679     0.75990852
C     -2.66239919    -2.69835925    -0.32813538
O     -1.57098323    -2.50673963    -1.23383658
H      0.81387569     2.04992347    -0.49488099
H     -0.94123991     2.01029500    -0.70757695
H     -0.24639323     1.93869949     0.91601164
H      0.08574042    -0.23443881    -1.24633774
H      0.79559337    -0.29275885     0.35977831
H     -1.49516243    -0.33982522     1.37542033
H     -2.21100875    -0.14373129    -0.22016462
H      0.61202526    -2.53741782     0.65854941
H     -0.51162893    -2.62685027     1.99914901
H     -1.34685627    -4.83817395     1.21157649
H     -0.44024399    -4.66639252    -0.30240777
H      0.41559206    -4.88276127     1.23419491
H     -2.89707109    -3.73532582    -0.09818764
H     -3.52951482    -2.06141844    -0.50143077
      22
Molecule      10521 -2029.30036179   CCCC1(CC1)OC
C      2.16446157     1.56133463    -0.92543553
C      2.10920220     0.03272467    -0.97510881
C      0.77064960    -0.50239577    -1.50054516
C      0.70001724    -2.01864868    -1.51102444
C     -0.20446005    -2.73417697    -2.48547741
C      1.30307771    -2.78313799    -2.65062261
O      0.89113674    -2.63726113    -0.26318206
C     -0.19200294    -2.49700052     0.63474176
H      2.02062755     1.99846237    -1.92023515
H      1.38213214     1.96646491    -0.27337447
H      3.12825693     1.91364271    -0.54460574
H      2.91898366    -0.34825319    -1.60984759
H      2.28853211    -0.38249671     0.02284359
H     -0.05070748    -0.09494866    -0.89522570
H      0.59721986    -0.13866876    -2.52090563
H     -0.68915962    -3.63992584    -2.13847786
H     -0.78799126    -2.14723539    -3.18683125
H      1.75608343    -2.22637655    -3.46392174
H      1.79796976    -3.71448149    -2.40167061
H     -0.33295034    -1.45791743     0.96413323
H     -1.13427165    -2.85049544     0.19245722
H      0.04171692    -3.10853824     1.50977976
      22
Molecule      10522 -2032.72970104   CCCC1(CO)CC1
C     -0.54995436     0.70286735     3.65778363
C     -0.31029577    -0.69882077     3.08937907
C      0.59855798    -0.68687649     1.85216363
C      0.93486263    -2.06391559     1.29766978
C     -0.22777240    -2.84983586     0.73500952
O     -0.79782989    -2.10759811    -0.33742959
C      2.26703461    -2.24583133     0.61121214
C      2.02868948    -2.86254698     1.96800046
H     -1.01491852     1.35741958     2.91211737
H     -1.20784135     0.67440503     4.53222799
H      0.39167085     1.17211533     3.96477567
H      0.13519930    -1.33973087     3.86115405
H     -1.27608644    -1.15242842     2.83485755
H      0.12541239    -0.09595237     1.05902308
H      1.53506889    -0.17351659     2.10650494
H      0.13059466    -3.83295360     0.38947079
H     -0.97603575    -3.03617027     1.52133287
H     -1.61401096    -2.54200856    -0.60132297
H      2.31180911    -2.90410686    -0.24987099
H      2.92769562    -1.38781054     0.54793406
H      2.52204866    -2.41830378     2.82629300
H      1.92357166    -3.94107325     2.03033469
      21
Molecule      10523 -1911.22629757   CCCC1(CO)CN1
C     -1.71135908     1.74429835     0.87460575
C     -1.08281231     0.40855275     0.47007551
C     -2.12322863    -0.71812414     0.36250513
C     -1.55888807    -2.07523193    -0.02414768
C     -0.57228830    -2.72319980     0.93962681
O      0.72784675    -2.17685458     0.80461405
C     -2.35836124    -2.95697756    -0.91304848
N     -1.14125551    -2.29863366    -1.42799047
H     -0.95804779     2.53562701     0.93630531
H     -2.47158175     2.06408623     0.15242364
H     -2.19848793     1.67284612     1.85377265
H     -0.57240088     0.52013945    -0.49562170
H     -0.30428500     0.12200836     1.18287652
H     -2.64923129    -0.81660549     1.32253101
H     -2.88938462    -0.43183335    -0.37180319
H     -0.87918664    -2.55268226     1.97703083
H     -0.55836522    -3.81038285     0.76970665
H      0.92084526    -2.22344033    -0.14085117
H     -2.28816285    -4.03747020    -0.82015900
H     -3.32458095    -2.59661679    -1.25682008
H     -1.40136705    -1.49668018    -1.99742026
      20
Molecule      10524 -1849.59482757   CCCC1(CO)CO1
C      0.20939463     1.57405062     0.04811309
C      0.27166585     0.04466835     0.06338702
C      0.38083703    -0.55204210    -1.34867119
C      0.52552436    -2.06156135    -1.37179652
C     -0.70244676    -2.88360610    -0.99095407
O     -0.39680856    -4.25158462    -0.84125051
C      1.55594994    -2.70101484    -2.19954790
O      1.73605807    -2.57352225    -0.77677778
H      1.10242258     2.00230705    -0.42055699
H     -0.66128987     1.93135889    -0.51332379
H      0.13965465     1.97841838     1.06247030
H      1.13633788    -0.28943811     0.64798575
H     -0.61667673    -0.34837577     0.57142806
H     -0.50110535    -0.27351327    -1.94216208
H      1.24662417    -0.10869110    -1.85402064
H     -1.14392486    -2.47119742    -0.06955787
H     -1.45884433    -2.79873636    -1.77997169
H      0.43177364    -4.27467946    -0.34292877
H      1.40456489    -3.71909135    -2.54935670
H      2.21923540    -2.08279260    -2.80186428
      22
Molecule      10525 -2032.59039394   CCOC1(CC)CC1
C     -0.14640566     1.63957082     1.54252308
C     -0.28209709     0.14701941     1.79547601
O      0.75955170    -0.51389098     1.09140454
C      0.87801209    -1.88842612     1.35352480
C     -0.21614729    -2.75993555     0.76179757
C     -0.33087102    -2.61432067    -0.75943155
C      2.29558316    -2.37581626     1.34898550
C      1.53371520    -2.27486990     2.65738668
H     -0.21592425     1.85518886     0.47241998
H     -0.93977182     2.18824447     2.05913958
H      0.82054245     2.00388524     1.90119764
H     -0.20921840    -0.07446984     2.87111447
H     -1.26769266    -0.20660626     1.45642264
H     -0.00818098    -3.80285778     1.02729412
H     -1.17753450    -2.51680892     1.23226069
H     -0.51377058    -1.57211358    -1.03517575
H      0.59425218    -2.92755324    -1.25442696
H     -1.14948790    -3.22343073    -1.15451104
H      2.50193354    -3.35970856     0.94141515
H      3.06306698    -1.63338209     1.16452845
H      1.81518651    -1.47121684     3.32869668
H      1.22050369    -3.18882873     3.15100338
      20
Molecule      10526 -1844.68017341   CCOC1(CO)CC1
C     -0.47697768     1.08542969     2.84877917
C     -0.25780731    -0.41202020     2.71566389
O      0.52803623    -0.63904590     1.54792262
C      0.90808733    -1.97636679     1.32662582
C     -0.21755569    -2.82005364     0.76880674
O     -0.75842912    -2.23791204    -0.40283133
C      2.29924152    -2.14101558     0.79938579
C      1.96581492    -2.57810791     2.21336129
H     -1.00014449     1.47908298     1.97243984
H     -1.07795299     1.30366019     3.73656712
H      0.47971135     1.60774197     2.93804361
H      0.26317926    -0.81103828     3.59768484
H     -1.22278115    -0.93458199     2.64289376
H      0.15755010    -3.81397405     0.50314343
H     -0.99834659    -2.96307611     1.53470654
H     -0.76219528    -1.28610891    -0.24370221
H      2.47450369    -2.89852834     0.04377892
H      2.88482012    -1.23606904     0.68805212
H      2.34519641    -1.96397566     3.02238587
H      1.91638534    -3.63866152     2.43718326
      20
Molecule      10527 -1840.03032824   COC1(CCO)CC1
C      0.70147787     0.20159298    -1.09520071
O     -0.05052827     0.01806443     0.08916836
C      0.61090179    -0.70933171     1.09436924
C      1.73374468     0.02942293     1.79572796
C      1.26135633     1.31893464     2.45976603
O      2.39184637     1.93003960     3.06613444
C     -0.30345980    -1.59923000     1.88319791
C      0.68636034    -2.20502789     0.90666657
H      1.04687293    -0.75656998    -1.50819539
H      0.03847327     0.68273195    -1.81840895
H      1.57663322     0.84788632    -0.94034126
H      2.17716013    -0.62196195     2.55638776
H      2.53869196     0.27270958     1.09192133
H      0.80343131     1.97411431     1.70474021
H      0.48335509     1.08610380     3.20401126
H      2.10717406     2.75950513     3.46018143
H     -0.12199874    -1.71446066     2.94629719
H     -1.34756436    -1.59906190     1.59324720
H      0.28121584    -2.60747429    -0.01499867
H      1.54585661    -2.73924648     1.29703052
      20
Molecule      10528 -1834.54715050   COCC1(CC1)OC
C     -0.80116789     1.28290791    -0.86673043
O     -0.47090214    -0.04539326    -1.19291122
C      0.30739745    -0.67968572    -0.20326088
C      0.60803181    -2.10580110    -0.63008060
C     -0.43498817    -2.89911516    -1.35103620
C      0.81505231    -2.44424859    -2.08292393
O      1.33550652    -2.82108558     0.33070942
C      2.71978498    -2.52825338     0.37698395
H     -1.39068882     1.34055768     0.06166449
H      0.09732104     1.90766789    -0.74094578
H     -1.39761478     1.68328985    -1.69004043
H      1.24500429    -0.11964848    -0.04394920
H     -0.22630609    -0.70219241     0.76210810
H     -0.50699540    -3.94786219    -1.08761716
H     -1.36885255    -2.40488939    -1.58915326
H      0.71521430    -1.64611396    -2.80853863
H      1.55774391    -3.19900534    -2.31651292
H      3.19547905    -2.65684858    -0.60493458
H      2.92364616    -1.50742826     0.72905902
H      3.16582678    -3.23248617     1.08356624
      20
Molecule      10529 -1842.68155575   COCC1(CO)CC1
C     -0.06862970     1.41531632     0.01727763
O     -0.04169672     0.01431823     0.17483055
C     -1.27049733    -0.61265430    -0.17625160
C     -1.10909261    -2.10965415    -0.07559300
C     -0.01930202    -2.68994276    -0.96159455
O      1.28643372    -2.39245341    -0.50389990
C     -1.35148225    -2.76435725     1.26084731
C     -2.36334152    -2.91958006     0.15426851
H      0.91120594     1.79801996     0.31135554
H     -0.26838522     1.70393194    -1.02613557
H     -0.83774467     1.87582746     0.65575760
H     -2.07449730    -0.25968893     0.49011143
H     -1.54596970    -0.32545285    -1.20585394
H     -0.10138834    -3.78256414    -0.98284435
H     -0.17071198    -2.33488286    -1.99673531
H      1.27901200    -1.45454965    -0.27201792
H     -0.73183558    -3.61590416     1.51858330
H     -1.60780198    -2.12968054     2.10246132
H     -3.30736302    -2.39114090     0.24239081
H     -2.44206685    -3.87956929    -0.34471111
      19
Molecule      10530 -1716.64878893   COCC1(CO)CN1
C     -0.18240219     1.36484562     0.15544052
O     -0.27240088    -0.03215048     0.32813286
C      0.89337849    -0.59630216     0.91563486
C      0.73053515    -2.09991828     0.90674041
C      1.02416266    -2.78135929    -0.41806100
O      0.53579716    -2.06135123    -1.53615995
C      0.92845403    -2.84856123     2.17438453
N     -0.42785469    -2.64359184     1.64670465
H      0.64184288     1.63821494    -0.52015032
H     -1.12610884     1.70130975    -0.27979295
H     -0.02904318     1.88117943     1.11578644
H      1.78687097    -0.30196875     0.34382753
H      1.01025345    -0.21716948     1.94428279
H      2.11024844    -2.86647335    -0.55641427
H      0.60947245    -3.79964186    -0.37548734
H     -0.26130874    -1.59671467    -1.25582378
H      1.28048882    -3.87635938     2.13980506
H      1.24683691    -2.29402941     3.05361554
H     -0.89679775    -1.89136547     2.14628407
      18
Molecule      10531 -1653.53890662   COCC1(CO)CO1
C      0.22407949     1.37427386     0.20302972
O      0.18099218    -0.03595255     0.16670978
C      0.54914852    -0.56690388    -1.09637802
C      0.55456973    -2.07926625    -1.01374899
C     -0.55301499    -2.70010247    -0.16852052
O     -1.79878168    -2.05313152    -0.34793836
C      1.19809943    -2.82963872    -2.09856108
O      1.83275779    -2.69926765    -0.82302954
H      1.24008187     1.74899610     0.01000969
H     -0.45625368     1.82186166    -0.53792867
H     -0.08476327     1.68457349     1.20369113
H     -0.17003621    -0.23742645    -1.86327551
H      1.55073836    -0.22011610    -1.38994560
H     -0.68710299    -3.74925813    -0.44738072
H     -0.22827524    -2.67444830     0.88098856
H     -1.69628365    -1.18326365     0.05747543
H      0.83438690    -3.82592221    -2.34627675
H      1.68676818    -2.30064322    -2.91716488
      20
Molecule      10532 -1843.16411053   OCCC1(CO)CC1
O     -2.84266632     0.62386945    -2.17191138
C     -2.48347035    -0.71255457    -1.84875143
C     -1.89253467    -0.70049606    -0.44169559
C     -1.56194612    -2.07935375     0.10677909
C     -0.46110457    -2.83070440    -0.60904236
O      0.73175581    -2.05963720    -0.53624740
C     -1.65741756    -2.28501400     1.59910476
C     -2.68206616    -2.91320361     0.68705818
H     -3.17939478     0.63469088    -3.07235863
H     -3.36028097    -1.37987071    -1.87891883
H     -1.74821881    -1.10543826    -2.56835728
H     -0.98935236    -0.08215886    -0.44374785
H     -2.61655390    -0.20868301     0.21776779
H     -0.32661500    -3.81618834    -0.13453610
H     -0.74400091    -3.01411151    -1.65806104
H      1.39346334    -2.47594457    -1.09605324
H     -0.92626503    -2.93270826     2.07081904
H     -1.96339424    -1.44215230     2.20915140
H     -3.68182738    -2.49206658     0.67390075
H     -2.65468140    -3.98937384     0.54858356
      19
Molecule      10533 -1722.23550574   OCCC1(CO)CN1
O     -1.58695972     1.70029067     0.66953702
C     -1.00946545     0.42354180     0.43515539
C     -2.08059272    -0.67524226     0.35440330
C     -1.55715957    -2.05052772    -0.02348751
C     -0.58059900    -2.71442491     0.93602019
O      0.71457290    -2.14691249     0.83872540
C     -2.38804566    -2.91799528    -0.89782869
N     -1.15994063    -2.29590322    -1.43009422
H     -1.92595531     1.70865107     1.57006328
H     -0.48940959     0.50695045    -0.52553414
H     -0.24965967     0.17137436     1.18415947
H     -2.59581796    -0.74257968     1.32359853
H     -2.83541877    -0.35565325    -0.37466607
H     -0.90428115    -2.57846368     1.97355575
H     -0.55071131    -3.79502225     0.73323760
H      0.94754438    -2.20537652    -0.09669839
H     -2.34488572    -3.99902850    -0.79594398
H     -3.34819368    -2.53459283    -1.23290354
H     -1.40623104    -1.49383401    -2.00550890
      18
Molecule      10534 -1658.65185377   OCCC1(CO)CO1
O     -1.81560129     1.77032986     0.29978759
C     -1.74793330     0.50389411    -0.33766068
C     -1.46940402    -0.62141085     0.66226950
C     -1.31156460    -2.01111200     0.07283189
C     -0.75179813    -3.05179057     1.02651127
O      0.57655239    -2.73509231     1.40651600
C     -2.05858594    -2.47132262    -1.10611847
O     -0.68277313    -2.09074728    -1.22667420
H     -0.94374351     1.96438772     0.65858780
H     -2.72620150     0.36972582    -0.81062485
H     -0.99364595     0.48661460    -1.13556798
H     -0.54159540    -0.39521784     1.20441869
H     -2.26845955    -0.64273680     1.41357412
H     -1.33857738    -3.08055371     1.95092925
H     -0.80755905    -4.04403061     0.55546568
H      1.09154690    -2.70297525     0.59166826
H     -2.26044195    -3.53420819    -1.23505197
H     -2.76798297    -1.81018392    -1.59926068
      20
Molecule      10535 -1940.33144177   CCCC1(CC1)C#C
C      0.08385176     1.60028771     0.00649090
C      0.25020056     0.08067237    -0.07255327
C      0.51933639    -0.56016267     1.29415575
C      0.68021668    -2.07756789     1.24039832
C      2.04610884    -2.64122448     0.86994677
C      1.55995671    -2.74747737     2.28641334
C     -0.47906104    -2.80763210     0.79667830
C     -1.45947900    -3.40198302     0.43035146
H      0.98313562     2.07985145     0.40977609
H     -0.10728573     2.03126499    -0.98117702
H     -0.75459191     1.87446946     0.65657152
H     -0.65014536    -0.37051422    -0.50536622
H      1.07390391    -0.16717769    -0.75419976
H      1.43237631    -0.13190778     1.72764011
H     -0.29789775    -0.31199552     1.98362241
H      2.07355161    -3.54098198     0.26735420
H      2.82561214    -1.92094029     0.64503611
H      2.00649852    -2.10331724     3.03638559
H      1.25096448    -3.72020485     2.64976682
H     -2.32054296    -3.93091256     0.10540579
      19
Molecule      10536 -1858.71881525   CCCC1(CC1)C#N
C     -0.07308238     1.58522616    -0.05505589
C     -0.18145258     0.06187204    -0.15815575
C      0.87370732    -0.54258248    -1.09271913
C      0.78886475    -2.06077043    -1.21609474
C     -0.20084337    -2.67165550    -2.19916097
C      1.26810679    -2.73396745    -2.49407425
C      1.01046505    -2.78515220     0.01184248
N      1.19152632    -3.35195177     1.00455343
H      0.90624708     1.88776858     0.33171162
H     -0.20366035     2.06153074    -1.03336253
H     -0.83529248     1.99097697     0.61664599
H     -0.07710790    -0.38503136     0.83768882
H     -1.18088215    -0.21660998    -0.51554438
H      0.76567345    -0.11725559    -2.09828261
H      1.87730957    -0.26664200    -0.74540954
H     -0.70594215    -3.58503869    -1.90954534
H     -0.81270095    -1.97139070    -2.75712128
H      1.67397699    -2.07882794    -3.25678868
H      1.76902382    -3.69012210    -2.40249585
      19
Molecule      10537 -1814.02947339   CCCC1(CN1)C#C
C     -0.07576441     1.58252879     0.08906144
C     -0.16202448     0.05636898     0.16530626
C      0.89522756    -0.55109429     1.09656024
C      0.83142506    -2.07156997     1.18213655
C      1.18143534    -2.73424459     2.47564124
N     -0.21665091    -2.69624874     2.03176558
C      1.10793972    -2.76817845    -0.05291997
C      1.37103518    -3.31744363    -1.08959305
H      0.90238500     1.90611511    -0.28398578
H     -0.83846534     1.98957863    -0.58164343
H     -0.22060439     2.04085717     1.07405164
H     -1.16118932    -0.24183999     0.50769087
H     -0.04244715    -0.37520992    -0.83481198
H      1.89605204    -0.25684130     0.75589770
H      0.77833965    -0.14322847     2.10966468
H      1.63583362    -3.71997599     2.46415668
H      1.49744137    -2.09101330     3.29341456
H     -0.71677834    -1.95965743     2.52590402
H      1.59093808    -3.81626381    -2.00080399
      18
Molecule      10538 -1731.42726444   CCCC1(CN1)C#N
C      0.06178679     1.57447980     0.02987236
C      0.20405207     0.05102744     0.06370820
C      0.51978078    -0.54067299    -1.31681422
C      0.67644119    -2.05488901    -1.31030141
C      1.63316410    -2.71054918    -2.25300012
N      1.93060933    -2.66860575    -0.81894955
C     -0.52199194    -2.78452781    -0.93819207
N     -1.50159836    -3.33413797    -0.66473786
H      0.98390374     2.05417981    -0.31724377
H     -0.74518816     1.88213149    -0.64408788
H     -0.16551510     1.97089799     1.02360250
H      0.99441125    -0.23301413     0.76995699
H     -0.72005153    -0.40037289     0.44306203
H     -0.27213096    -0.26755610    -2.02545098
H      1.44996559    -0.10804380    -1.70770706
H      1.41176323    -3.69824792    -2.64446544
H      2.17348719    -2.05445332    -2.93041440
H      2.59775603    -1.92763535    -0.61398083
      18
Molecule      10539 -1751.53204032   CCCC1(CO1)C#C
C     -0.09984612     1.58246051     0.12199064
C     -0.16687865     0.05545159     0.19742101
C      0.95257867    -0.54255151     1.05898764
C      0.88063736    -2.05679517     1.15813459
C      1.18504357    -2.73912441     2.43357980
O     -0.16402206    -2.56037793     2.01767039
C      1.06468031    -2.78817361    -0.07604720
C      1.23445754    -3.36761999    -1.11553977
H      0.84867129     1.91832372    -0.31220443
H     -0.90873366     1.98383953    -0.49601231
H     -0.18593413     2.03446448     1.11650634
H     -1.13241583    -0.25695532     0.61199313
H     -0.10970450    -0.37023011    -0.81113000
H      1.93189926    -0.26290548     0.65016339
H      0.89760064    -0.13528724     2.07509633
H      1.55049267    -3.76421093     2.41688189
H      1.50112066    -2.13866827     3.28616190
H      1.37687544    -3.88953516    -2.02945743
      17
Molecule      10540 -1667.70807043   CCCC1(CO1)C#N
C     -0.10194466     1.56718820     0.09509466
C     -0.16107491     0.04033805     0.17919064
C      0.94762933    -0.54035879     1.06728057
C      0.88419616    -2.05115173     1.18317483
C      1.18754111    -2.75263822     2.44762997
O     -0.15784337    -2.58230141     2.01151020
C      1.09264959    -2.78614250    -0.05702932
N      1.27654524    -3.34099299    -1.05410016
H      0.85194961     1.90566506    -0.32429889
H     -0.90193540     1.95679068    -0.54095959
H     -0.21041954     2.02475084     1.08468400
H     -1.13200295    -0.27634089     0.57726452
H     -0.08133898    -0.38977114    -0.82635233
H      1.93324203    -0.25853427     0.67587782
H      0.87198434    -0.12929083     2.08009685
H      1.56459366    -3.77275548     2.42149572
H      1.48462722    -2.15536583     3.30799735
      18
Molecule      10541 -1730.19985592   CCNC1(CC1)C#N
C     -0.03037186     1.56002882    -0.06931257
C     -0.24066202     0.05902120    -0.23537997
N      0.87552422    -0.53843795    -0.97080618
C      0.78996915    -1.95904950    -1.16545751
C     -0.22938174    -2.59496634    -2.11781197
C      1.22749187    -2.55417796    -2.48494078
C      1.10224978    -2.72111661     0.02768412
N      1.32812790    -3.33335048     0.98261606
H      0.90960698     1.76323487     0.45088418
H      0.00401806     2.06547772    -1.04185188
H     -0.85050033     2.00215485     0.50332825
H     -0.28095680    -0.42194413     0.74887863
H     -1.21414557    -0.13546880    -0.71919279
H      1.01437681    -0.07118427    -1.85929109
H     -0.66849817    -3.54786756    -1.84675286
H     -0.90184903    -1.90487332    -2.61516760
H      1.55240478    -1.85068323    -3.24471542
H      1.79624576    -3.47566567    -2.45827754
      18
Molecule      10542 -1748.99564704   CCOC1(CC1)C#C
C     -0.15615778     1.51518233     0.03578327
C     -0.07910404     0.01349842     0.24714815
O     -1.29430022    -0.55874980    -0.22910537
C     -1.37341931    -1.94637094    -0.08568399
C     -1.80349892    -2.48224053     1.27274339
C     -2.77372076    -2.46568977     0.12003014
C     -0.44421397    -2.71605557    -0.87693676
C      0.34271745    -3.34085017    -1.53844452
H      0.76193919     1.99486631     0.38802205
H     -0.28422862     1.74703931    -1.02524976
H     -1.00219386     1.94030705     0.58357581
H      0.77373065    -0.41572399    -0.29702173
H      0.05450285    -0.22756160     1.31294124
H     -1.39769545    -3.43138392     1.60192595
H     -1.93811530    -1.73784107     2.04917321
H     -3.54873970    -1.70826359     0.12506232
H     -3.03872205    -3.40275043    -0.35415422
H      1.03027597    -3.89608776    -2.12719022
      17
Molecule      10543 -1666.22777559   CCOC1(CC1)C#N
C     -0.14046380     1.50794984     0.02512243
C     -0.07325931     0.00834571     0.24646858
O     -1.29709578    -0.56019045    -0.23028091
C     -1.39131276    -1.93606852    -0.07619980
C     -1.80490373    -2.49466685     1.27735611
C     -2.78376577    -2.47308641     0.13429897
C     -0.46557007    -2.71267644    -0.87919464
N      0.28810543    -3.31513134    -1.51726093
H      0.78111252     1.98108404     0.37625020
H     -0.26372977     1.73398732    -1.03746447
H     -0.98348486     1.94245114     0.56980707
H      0.77492620    -0.43113598    -0.29662407
H      0.05353260    -0.23066072     1.31252927
H     -1.38859732    -3.44371575     1.59334597
H     -1.93005469    -1.75601715     2.06052240
H     -3.56080555    -1.71810108     0.14609220
H     -3.04612795    -3.40667633    -0.34805223
      17
Molecule      10544 -1602.30024843   CNCC1(CN1)C#N
C      0.08276471     1.46596898     0.05898619
N      0.20003012     0.01524563     0.04323364
C      0.55603083    -0.52910914    -1.25204403
C      0.62282993    -2.04595642    -1.20789292
C      1.54331710    -2.76353097    -2.13945827
N      1.85220176    -2.70841564    -0.70881471
C     -0.60921984    -2.70442130    -0.81618920
N     -1.60179530    -3.23222961    -0.54899963
H      0.98956684     1.99905748    -0.27968196
H     -0.74335044     1.77144569    -0.59276758
H     -0.15222941     1.80067025     1.07273224
H      0.86170134    -0.29260374     0.74765492
H     -0.21203263    -0.22085189    -1.97307392
H      1.52398333    -0.15993805    -1.64843876
H      1.26419174    -3.74440212    -2.50968552
H      2.11540240    -2.15136096    -2.83165600
H      2.55935429    -1.99771803    -0.53075510
      16
Molecule      10545 -1538.93120471   CNCC1(CO1)C#N
C      0.09406712     1.44495006     0.08393659
N      0.26472869    -0.00069568     0.04035928
C      0.48813945    -0.52164812    -1.29368952
C      0.57471263    -2.03318871    -1.24814122
C      1.52405388    -2.77535463    -2.10073332
O      1.80120129    -2.56090843    -0.72002729
C     -0.62290203    -2.72481966    -0.79648933
N     -1.58465869    -3.27760243    -0.47373319
H      0.92974138     2.01373363    -0.36130897
H     -0.81975491     1.72080459    -0.45403791
H     -0.02226022     1.76500131     1.12268398
H      1.03481723    -0.28074594     0.63884851
H     -0.35713031    -0.23078416    -1.93034293
H      1.40681378    -0.14519104    -1.78031677
H      1.29709048    -3.80168046    -2.38005046
H      2.14277678    -2.21517784    -2.79946055
      18
Molecule      10546 -1745.42135311   COCC1(CC1)C#C
C     -0.16053131     1.39825852    -0.11366661
O     -0.27604992     0.00183407    -0.24078258
C      0.80121469    -0.57474898    -0.94294730
C      0.64566817    -2.08199286    -0.93565071
C     -0.34544864    -2.68513235    -1.91909409
C      1.12482295    -2.84196817    -2.16660992
C      0.80064824    -2.71674047     0.34626204
C      0.94629546    -3.24783137     1.41556510
H      0.75157697     1.68570584     0.43313929
H     -0.14266349     1.90026715    -1.09483728
H     -1.03200395     1.74827042     0.44462964
H      0.82053887    -0.21312240    -1.98580589
H      1.76009597    -0.29239427    -0.47792776
H     -0.90700221    -3.54994446    -1.58823897
H     -0.90439126    -1.98722034    -2.53225401
H      1.58331290    -2.26201915    -2.96051661
H      1.57542065    -3.81209399    -1.99679235
H      1.06355095    -3.71255029     2.36269138
      17
Molecule      10547 -1663.59913842   COCC1(CC1)C#N
C     -0.14760026     1.37270137    -0.06857347
O     -0.27035450    -0.02163992    -0.23678681
C      0.79859536    -0.58409973    -0.95670051
C      0.63948155    -2.09037323    -0.95999408
C     -0.35596347    -2.70943861    -1.92791231
C      1.11139131    -2.87076328    -2.17959973
C      0.79403154    -2.72235874     0.32705074
N      0.93223285    -3.23484016     1.35478636
H      0.76935104     1.63704283     0.48018195
H     -0.13595800     1.90125968    -1.03499165
H     -1.01373105     1.70649533     0.50657345
H      0.80720827    -0.22124213    -1.99888563
H      1.76416781    -0.30634509    -0.50336371
H     -0.91708707    -3.56953502    -1.58429924
H     -0.91854376    -2.01365728    -2.53950904
H      1.57209778    -2.29511630    -2.97469882
H      1.56212611    -3.83940729    -2.00200313
      17
Molecule      10548 -1618.55086115   COCC1(CN1)C#C
C      0.00759740     0.67269591     0.37994750
O      0.89635831     0.47037675    -0.70424597
C      0.46740609    -0.49887148    -1.63594964
C      0.53804815    -1.93562597    -1.09626216
C      1.55535314    -2.85455004    -1.70377145
N      1.78104307    -2.29815392    -0.37235460
C     -0.68516973    -2.48369584    -0.56455431
C     -1.72970805    -2.91981197    -0.15819722
H     -0.99935233     0.93939624     0.02577274
H     -0.07327263    -0.21501670     1.01967822
H      0.41006137     1.50126240     0.96737177
H     -0.55471699    -0.28790071    -1.98224474
H      1.14802270    -0.39583223    -2.48667835
H      1.35406818    -3.92127493    -1.72396048
H      2.12651363    -2.47725119    -2.54878827
H      2.40258729    -1.49171442    -0.41320967
H     -2.64269781    -3.31451871     0.21358512
      16
Molecule      10549 -1535.66439041   COCC1(CN1)C#N
C      0.05386790     0.72066467     0.38208127
O      0.97939467     0.45921354    -0.66102074
C      0.53619899    -0.47973892    -1.61116311
C      0.52816509    -1.91896243    -1.07440580
C      1.50507170    -2.90304098    -1.64419256
N      1.71149045    -2.35812756    -0.30760027
C     -0.74141053    -2.40483615    -0.57557435
N     -1.77723004    -2.76835364    -0.21191924
H     -0.91712098     1.04447146    -0.01935090
H     -0.10660011    -0.15624899     1.02222115
H      0.47866484     1.52625171     0.98445550
H     -0.46264338    -0.22260114    -1.99286502
H      1.24780120    -0.41385172    -2.43946895
H      1.24187627    -3.95577360    -1.67308569
H      2.12021732    -2.55654954    -2.47079411
H      2.37997897    -1.58911713    -0.31291932
      16
Molecule      10550 -1555.04815791   COCC1(CO1)C#C
C      0.16727624     1.38140828     0.06459746
O      0.23765819    -0.02464856     0.08825056
C      0.52117760    -0.57760385    -1.17114346
C      0.53623007    -2.08656350    -1.05271246
C      1.42011738    -2.86185777    -1.94880131
O      1.77632481    -2.65214806    -0.58965371
C     -0.66592171    -2.70080927    -0.54113587
C     -1.67902711    -3.20487577    -0.13783653
H      1.12143665     1.83308628    -0.24974328
H     -0.62280309     1.73895004    -0.61488341
H     -0.06244059     1.71175219     1.07993868
H     -0.24014832    -0.27779302    -1.91222387
H      1.50477069    -0.24515838    -1.54045446
H      1.13497302    -3.87776543    -2.21427689
H      2.02620804    -2.33354326    -2.68458608
H     -2.56931839    -3.64987177     0.23278708
      15
Molecule      10551 -1470.99012699   COCC1(CO1)C#N
C     -0.01214971     1.34612729    -0.12476495
O     -0.04136312    -0.06261121    -0.19938572
C     -1.29079350    -0.60486870     0.13100536
C     -1.17679491    -2.11217742     0.09981558
C     -2.34931857    -2.94730653    -0.22975363
O     -1.30970309    -2.73907939    -1.17781553
C     -0.14647899    -2.67801423     0.95643201
N      0.65095035    -3.12525636     1.66241605
H      1.00006612     1.66033956    -0.38586087
H     -0.72271881     1.80455034    -0.82942261
H     -0.24847442     1.70278725     0.88950147
H     -1.61110153    -0.28405420     1.13729838
H     -2.06975692    -0.30254258    -0.58729154
H     -2.41858897    -3.94960381     0.18665848
H     -3.29535594    -2.45451773    -0.44877598
      18
Molecule      10552 -1750.90013828   OCCC1(CC1)C#C
O     -0.16481063     1.48096358     0.07024867
C     -0.03702577     0.07572051     0.23215306
C     -1.34605772    -0.55807734    -0.22670155
C     -1.36247874    -2.07494258    -0.07892465
C     -1.73420638    -2.66112084     1.27876482
C     -2.70507178    -2.75863920     0.13902294
C     -0.38521879    -2.78860160    -0.86023933
C      0.43389616    -3.37093890    -1.52244542
H      0.67600838     1.88647036     0.30000828
H      0.79501357    -0.32573272    -0.36471722
H      0.15493329    -0.19064234     1.28422884
H     -2.16632574    -0.13045822     0.36067077
H     -1.52293315    -0.28209730    -1.27218552
H     -1.22090807    -3.56110460     1.59495838
H     -1.94309999    -1.95407129     2.07451789
H     -3.58235803    -2.12093603     0.15021729
H     -2.85202615    -3.72551233    -0.32688124
H      1.15463532    -3.88897131    -2.10483852
      17
Molecule      10553 -1669.09612137   OCCC1(CC1)C#N
O     -0.14725786     1.46762441     0.05594744
C     -0.01936697     0.06392027     0.20994407
C     -1.34258217    -0.55772169    -0.22815828
C     -1.37762803    -2.07198348    -0.07295552
C     -1.73986095    -2.67395066     1.27979365
C     -2.71599791    -2.76293960     0.14645747
C     -0.40531196    -2.79305286    -0.85865566
N      0.38116201    -3.35820492    -1.49235379
H      0.70442746     1.87097820     0.24646723
H      0.79998929    -0.33798611    -0.40471461
H      0.19071149    -0.20952560     1.25671375
H     -2.15005428    -0.12409277     0.37154511
H     -1.53500001    -0.28195641    -1.27060300
H     -1.22459164    -3.57605754     1.58639768
H     -1.93598416    -1.96813017     2.07930365
H     -3.58873034    -2.11985840     0.15912848
H     -2.86706256    -3.72599450    -0.32584919
      17
Molecule      10554 -1626.10042757   OCCC1(CN1)C#C
O     -0.30187092     0.58005842    -1.12038715
C     -0.07631660     0.24987320     0.24860745
C     -1.28710179    -0.53860075     0.73981553
C     -1.34770978    -1.95755521     0.17996926
C     -2.65345681    -2.46269012    -0.35045115
N     -1.56946837    -2.13781814    -1.27543674
C     -0.41370531    -2.88153062     0.78035994
C      0.36722244    -3.62073105     1.31907528
H      0.54205426     0.78808397    -1.53024001
H      0.83344733    -0.35434101     0.36942836
H      0.04311212     1.16296302     0.85130075
H     -1.27078655    -0.58206931     1.83395971
H     -2.19004467     0.00975888     0.44705840
H     -2.88540137    -3.52050474    -0.27192522
H     -3.51039032    -1.79761676    -0.26954514
H     -1.68913546    -1.21542051    -1.68698418
H      1.05244370    -4.28918831     1.77840503
      16
Molecule      10555 -1543.80256071   OCCC1(CN1)C#N
O     -0.33572849     0.59777944    -1.09881986
C     -0.07054729     0.25112896     0.25712904
C     -1.25839243    -0.56622765     0.75836518
C     -1.33088503    -1.95972550     0.14345743
C     -2.63778336    -2.47472547    -0.37473753
N     -1.57427642    -2.11181987    -1.30520399
C     -0.37295288    -2.90172712     0.69168071
N      0.39328667    -3.62550478     1.16719252
H      0.48558657     0.87378837    -1.51508552
H      0.85474927    -0.33525230     0.34749407
H      0.04280558     1.15335904     0.87624382
H     -1.20955181    -0.65066518     1.84902782
H     -2.17585977    -0.01999010     0.51287468
H     -2.85594044    -3.53669855    -0.31932871
H     -3.49737046    -1.82005131    -0.25283964
H     -1.70180137    -1.18239593    -1.69818065
      16
Molecule      10556 -1561.93695686   OCCC1(CO1)C#C
O     -0.16424780     1.46522862    -0.07286177
C     -0.07595345     0.06157784    -0.26543026
C     -1.36006903    -0.54907878     0.28792873
C     -1.39710989    -2.05879826     0.14397284
C     -2.65721555    -2.73936315    -0.22192696
O     -1.64125998    -2.53685118    -1.19687731
C     -0.40189543    -2.80061446     0.88641520
C      0.42938890    -3.39038593     1.52375592
H      0.63200805     1.86709204    -0.43178161
H      0.01817432    -0.19625383    -1.33091713
H      0.79292551    -0.36349335     0.25903193
H     -1.45780282    -0.27909393     1.34526258
H     -2.21463152    -0.12187328    -0.24537469
H     -2.81348404    -3.77130192     0.08647737
H     -3.55864743    -2.14016495    -0.34538359
H      1.16263678    -3.92084295     2.07980977
      15
Molecule      10557 -1477.85947314   OCCC1(CO1)C#N
O     -0.14427764     1.45282510    -0.05910507
C     -0.05550245     0.05167098    -0.24996210
C     -1.35517732    -0.54779415     0.28273865
C     -1.41267553    -2.05287890     0.12823720
C     -2.66766974    -2.74873448    -0.22358738
O     -1.64712284    -2.54991793    -1.19645581
C     -0.41555828    -2.80564898     0.87687600
N      0.38085828    -3.37718919     1.48915350
H      0.66957546     1.85314367    -0.37843879
H      0.05665426    -0.20886422    -1.31318349
H      0.80192125    -0.37716108     0.29106007
H     -1.46659675    -0.28255056     1.33988589
H     -2.19894466    -0.11228735    -0.26035135
H     -2.81904605    -3.77778635     0.09496163
H     -3.56755540    -2.15007648    -0.35269937
      20
Molecule      10558 -1918.71374056   CCCC1(CC1)C=O
C     -0.08255639     1.62138257     0.14444818
C     -0.06971600     0.09854558     0.29880469
C     -1.34903558    -0.55892519    -0.23933257
C     -1.37354825    -2.06903264    -0.08938566
C     -1.65495528    -2.69438178     1.27374976
C     -2.69151979    -2.78560577     0.20786820
C     -0.45622286    -2.84453853    -0.96017809
O      0.27628668    -2.37242448    -1.79558472
H      0.83697857     2.06816490     0.53498392
H     -0.17098060     1.91089022    -0.90845335
H     -0.92537372     2.07084003     0.68240287
H      0.79163631    -0.31976087    -0.23118587
H      0.05387075    -0.16377366     1.35758390
H     -2.22108422    -0.13566874     0.27542517
H     -1.46064601    -0.31277737    -1.30210618
H     -1.11176812    -3.59380319     1.54512124
H     -1.80863113    -2.00055285     2.09255801
H     -3.57021643    -2.15427731     0.27501203
H     -2.86565970    -3.74790650    -0.26235792
H     -0.49735864    -3.94814389    -0.79300191
      19
Molecule      10559 -1792.72678194   CCCC1(CN1)C=O
C     -0.07734210     1.62884322    -0.12710498
C     -0.06069208     0.10502696    -0.26944275
C     -1.35607798    -0.54685991     0.23908174
C     -1.37122044    -2.05537892     0.10155077
C     -2.63578731    -2.76382107    -0.28863237
N     -1.52200876    -2.69985901    -1.22796232
C     -0.45752287    -2.82973443     0.99622472
O      0.13486272    -2.36270763     1.93710687
H      0.85367983     2.07144479    -0.49380537
H     -0.90347589     2.07441744    -0.69318540
H     -0.19675858     1.92546177     0.92061337
H      0.09645186    -0.16492514    -1.32202205
H      0.78573710    -0.30918880     0.28775450
H     -1.49259210    -0.29688689     1.29760052
H     -2.21682187    -0.12916607    -0.29957966
H     -2.85325034    -3.75537472     0.10007933
H     -3.50835514    -2.13477941    -0.44430957
H     -1.68706243    -1.97736828    -1.92513445
H     -0.37617715    -3.90453419     0.72029931
      18
Molecule      10560 -1729.11489204   CCCC1(CO1)C=O
C     -0.01119510     1.52214832    -0.03896222
C      0.21483284     0.00975004     0.01681727
C      0.42687031    -0.60368773    -1.37565482
C      0.68864938    -2.09048557    -1.32892400
C      1.75420686    -2.72690612    -2.13945001
O      1.93557396    -2.52503509    -0.74957783
C     -0.44827423    -2.99705501    -0.95983835
O     -1.60512275    -2.66301876    -0.93415772
H      0.84538410     2.03652409    -0.48915018
H     -0.89673749     1.76910458    -0.63488540
H     -0.15851020     1.93669990     0.96285879
H      1.09050828    -0.21453332     0.63705516
H     -0.64430389    -0.47394908     0.49422601
H     -0.46258234    -0.43633883    -1.99408462
H      1.26918509    -0.11038941    -1.87358518
H      1.66226351    -3.76547016    -2.45680636
H      2.33902962    -2.08613495    -2.79760681
H     -0.11908479    -4.02992641    -0.70720779
      18
Molecule      10561 -1726.85146539   CCOC1(CC1)C=O
C     -0.19502028     1.55203496     0.09205202
C     -0.08444607     0.04183622     0.19791346
O     -1.33184595    -0.51502280    -0.22927885
C     -1.42169813    -1.89111925    -0.14301664
C     -1.70236743    -2.52554650     1.22306841
C     -2.79525400    -2.42948930     0.20761146
C     -0.61712186    -2.70200757    -1.09396157
O      0.15738595    -2.25727085    -1.90364650
H      0.73864560     2.02231368     0.41477532
H     -0.39316384     1.84885519    -0.94150683
H     -1.00862060     1.92733056     0.71971201
H      0.72590455    -0.33720418    -0.43355677
H      0.11786266    -0.26361385     1.23598586
H     -1.27247889    -3.49631215     1.44496071
H     -1.71914025    -1.82951304     2.05328874
H     -3.54948529    -1.66374875     0.34207523
H     -3.13433348    -3.33253105    -0.28789134
H     -0.78994363    -3.80027484    -0.99455029
      18
Molecule      10562 -1724.12932931   COCC1(CC1)C=O
C     -0.44594437     1.45661005    -0.24639887
O     -0.36151610     0.05081631    -0.26805980
C      0.72534569    -0.42496380    -1.03538576
C      0.77243798    -1.92511262    -0.91414327
C     -0.17678813    -2.77100505    -1.75298839
C      1.27233362    -2.75838678    -2.09124681
C      1.09343453    -2.45797720     0.43963083
O      1.14847348    -3.63328045     0.71553053
H      0.45909550     1.91451978     0.18331037
H     -0.59275777     1.87225447    -1.25591456
H     -1.30531388     1.72265843     0.37329033
H      0.61796235    -0.12818423    -2.09201222
H      1.66880814     0.02033111    -0.67142924
H     -0.57196138    -3.65428370    -1.26506987
H     -0.87113047    -2.23225992    -2.38773493
H      1.60366440    -2.21739983    -2.97090812
H      1.85959659    -3.63065770    -1.82881405
H      1.29006602    -1.67924399     1.20843024
      17
Molecule      10563 -1597.61212519   COCC1(CN1)C=O
C     -0.44466802     0.74037500    -0.03455241
O      0.10821134     0.45693122     1.23770454
C      1.18708871    -0.45900274     1.20467819
C      0.73694607    -1.89001631     0.92477741
C      0.70651596    -2.88617598     2.05041839
N     -0.53797519    -2.35602636     1.52293322
C      0.96249835    -2.43812689    -0.44582224
O      1.65000955    -1.91702932    -1.28865840
H     -0.92521610    -0.14034592    -0.48314678
H     -1.20056910     1.51499832     0.11372320
H      0.32130861     1.10998685    -0.73062198
H      1.92568005    -0.17502890     0.44299210
H      1.65524190    -0.38890716     2.19047872
H      0.88102385    -3.94017583     1.84823217
H      1.08258997    -2.53793965     3.00917068
H     -0.89059361    -1.59499096     2.10135329
H      0.42779152    -3.39643051    -0.62826266
      16
Molecule      10564 -1532.62410703   COCC1(CO1)C=O
C      0.20360950     1.47555907     0.04711574
O      0.34575751     0.07461592     0.08899829
C      0.49278095    -0.49859700    -1.18731543
C      0.49062084    -1.99547166    -1.02575988
C      1.36645148    -2.85500965    -1.85426300
O      1.67752794    -2.60237702    -0.49698305
C     -0.77746804    -2.63368819    -0.53479013
O     -1.86375154    -2.12313513    -0.60866558
H      1.08564483     1.96185092    -0.39883654
H     -0.68553693     1.77693264    -0.52789474
H      0.09361823     1.82054365     1.07746967
H     -0.34319748    -0.21375573    -1.84626060
H      1.43266061    -0.17477458    -1.66251005
H      1.05883436    -3.87331430    -2.09000850
H      2.01021203    -2.37779116    -2.59185551
H     -0.61539881    -3.64840176    -0.10733663
      18
Molecule      10565 -1729.81331008   OCCC1(CC1)C=O
O     -0.03796076     1.49637400     0.26646872
C     -0.03423145     0.07914464     0.34237086
C     -1.32569047    -0.53054931    -0.21866579
C     -1.38226380    -2.04153424    -0.10136691
C     -1.66461043    -2.69259027     1.25134210
C     -2.71213806    -2.73688621     0.19438712
C     -0.48738632    -2.81271044    -0.99859680
O      0.25284904    -2.32966585    -1.82137351
H      0.02708715     1.73786257    -0.66290426
H      0.83447677    -0.35099697    -0.17258795
H      0.05894763    -0.16119244     1.40724275
H     -2.17666071    -0.08155403     0.30505237
H     -1.41552787    -0.25755140    -1.27749551
H     -1.13654753    -3.60841687     1.49595072
H     -1.79704883    -2.01507456     2.08724831
H     -3.57609950    -2.08859639     0.28460359
H     -2.90995761    -3.68335682    -0.29784000
H     -0.55313941    -3.91911990    -0.86636251
      17
Molecule      10566 -1603.58664285   OCCC1(CN1)C=O
O     -0.03380740     1.50248342    -0.24506053
C     -0.02064542     0.08601249    -0.30375628
C     -1.33149215    -0.52143409     0.21735290
C     -1.37843984    -2.03090203     0.10974218
C     -2.65622736    -2.71957696    -0.27375450
N     -1.53723962    -2.70030188    -1.20749040
C     -0.48438664    -2.80294616     1.02562157
O      0.12178885    -2.32104070     1.95046373
H      0.00375332     1.75753653     0.68228979
H      0.11685702    -0.16589903    -1.36133542
H      0.83018996    -0.33547152     0.24757178
H     -1.45353691    -0.24629563     1.27191968
H     -2.16783715    -0.07800879    -0.33468670
H     -2.89600908    -3.69704324     0.13675140
H     -3.51393922    -2.07508908    -0.44670821
H     -1.68394403    -1.99112910    -1.92223257
H     -0.43138588    -3.88710573     0.78361670
      16
Molecule      10567 -1539.41877956   OCCC1(CO1)C=O
O     -0.18213362     1.41074628     0.08082333
C     -0.08248626     0.01914294    -0.17854079
C     -1.36369049    -0.62311547     0.35074576
C     -1.43254406    -2.10497476     0.07532635
C     -2.67849026    -2.74885485    -0.40401989
O     -1.60444471    -2.51761209    -1.29685757
C     -0.49590773    -3.01261372     0.81668649
O      0.16651176    -2.68013069     1.76585729
H      0.63635182     1.82790566    -0.20270257
H      0.00766676    -0.18438397    -1.25663303
H      0.78867473    -0.42264094     0.32532242
H     -1.42162057    -0.46150917     1.43185868
H     -2.22066359    -0.12256423    -0.10963642
H     -2.88277886    -3.79409996    -0.17332734
H     -3.55509678    -2.11644824    -0.53410670
H     -0.46581824    -4.04372091     0.39916074
      16
Molecule      10568 -1657.68109662   CC1CC1(C#C)C#C
C     -0.09457798     1.52036725    -0.03075228
C      0.02766477     0.01646338     0.00329726
C      1.33196573    -0.67075506    -0.22647288
C      0.72218258    -0.69706310     1.18714507
C      1.35327700     0.10293333     2.20582954
C      1.87970039     0.77143516     3.05545622
C      0.14145448    -1.93680943     1.63736939
C     -0.35217125    -2.97233251     1.99727921
H      0.79110401     2.00113355     0.39166002
H     -0.21364707     1.86749121    -1.06285287
H     -0.96403186     1.85810859     0.54208135
H     -0.84901368    -0.52338847    -0.34144624
H      1.34926677    -1.61445332    -0.75834008
H      2.21930527    -0.05800586    -0.34019002
H      2.34374857     1.35321488     3.81279486
H     -0.78411718    -3.88470445     2.32618593
      15
Molecule      10569 -1574.97911366   CC1CC1(C#C)C#N
C     -0.09370099     1.52035674    -0.03698700
C      0.02609680     0.01638753    -0.00766904
C      1.32616456    -0.67612408    -0.23393412
C      0.72254620    -0.68760101     1.18233516
C      1.34878297     0.09659882     2.21208378
C      1.87199334     0.75416175     3.07111308
C      0.13141200    -1.92953070     1.62295890
N     -0.35301372    -2.92591330     1.95483635
H      0.79848052     1.99978132     0.37274255
H     -0.22578186     1.86472348    -1.06790639
H     -0.95582531     1.85730435     0.54639470
H     -0.85303880    -0.52146682    -0.34967375
H      1.34062233    -1.62263842    -0.76091421
H      2.21856460    -0.07052981    -0.34342081
H      2.33420176     1.32741434     3.83648300
      14
Molecule      10570 -1490.25592270   CC1CC1(C#N)C#N
C     -0.08003217     1.52742494    -0.01309701
C      0.03050880     0.02194906    -0.00321660
C      1.32360063    -0.67584329    -0.23886712
C      0.72175463    -0.70307183     1.17857877
C      1.36059602     0.09281747     2.19621174
N      1.87555854     0.75310636     2.99327206
C      0.13613753    -1.93904212     1.63350526
N     -0.34773107    -2.93462223     1.96674586
H      0.82126529     2.00154545     0.38370039
H     -0.22641492     1.87901582    -1.03922051
H     -0.93135579     1.86272326     0.58606648
H     -0.85498328    -0.50875389    -0.33955554
H      1.33263706    -1.62275328    -0.76481877
H      2.22048669    -0.07636462    -0.34658392
      15
Molecule      10571 -1532.82302753   CC1NC1(C#C)C#C
C     -0.08220038     1.52203236    -0.06516175
C     -0.00948872     0.02127810     0.04205392
N      1.28991812    -0.60415599    -0.17606202
C      0.69113960    -0.67291835     1.19442884
C      1.36346199     0.09441368     2.21504765
C      1.89838108     0.73293464     3.08078920
C      0.14770291    -1.93768204     1.62607879
C     -0.29658363    -3.00207653     1.96580113
H      0.80742614     1.98438427     0.36616742
H     -0.15130035     1.81887498    -1.11695818
H     -0.96546964     1.90368299     0.45662886
H     -0.88570044    -0.51591053    -0.31693138
H      1.18482822    -1.51682520    -0.61381221
H      2.38188943     1.29200591     3.84327682
H     -0.68930367    -3.93828534     2.27732683
      14
Molecule      10572 -1448.82021745   CC1NC1(C#C)C#N
C     -0.09112916     1.51739364    -0.06915123
C     -0.00752518     0.01725215     0.02889132
N      1.29375777    -0.60021027    -0.18523730
C      0.70632194    -0.66401773     1.18383020
C      1.36869581     0.08766167     2.21787376
C      1.89646575     0.71478870     3.09538227
C      0.15278633    -1.93443537     1.60569414
N     -0.28637559    -2.95848237     1.91562097
H      0.80276208     1.98373808     0.34858013
H     -0.17965276     1.81548369    -1.11873670
H     -0.96880722     1.88938420     0.46795269
H     -0.88143933    -0.52631548    -0.32635225
H      1.20818197    -1.51112606    -0.63115481
H      2.37365817     1.26448239     3.86916717
      13
Molecule      10573 -1362.90413099   CC1NC1(C#N)C#N
C     -0.07727678     1.52566618    -0.04040441
C     -0.00234072     0.02378043     0.03425489
N      1.29258729    -0.60033064    -0.18323154
C      0.70584863    -0.68425865     1.17809618
C      1.38521412     0.07734397     2.20436100
N      1.90366437     0.70406344     3.02442959
C      0.15163611    -1.94617118     1.61318155
N     -0.29147534    -2.96761652     1.92416909
H      0.82571470     1.98480947     0.36652204
H     -0.18015025     1.83460454    -1.08522522
H     -0.94486902     1.89497625     0.51383872
H     -0.88126855    -0.51270384    -0.31905776
H      1.21404195    -1.50586881    -0.64115809
      14
Molecule      10574 -1468.90114796   CC1OC1(C#C)C#C
C     -0.06678826     1.53548608    -0.06951985
C     -0.02931720     0.03809622     0.06236993
O      1.21613934    -0.61497565    -0.14127800
C      0.65299761    -0.66752314     1.19114819
C      1.35500145     0.08462754     2.20449219
C      1.92678505     0.69799148     3.06481625
C      0.16136149    -1.95982576     1.60996701
C     -0.25873872    -3.02848074     1.96255870
H      0.76655223     1.99859330     0.46183053
H     -0.00920077     1.81544681    -1.12645964
H     -1.00651920     1.92682319     0.33330622
H     -0.87859559    -0.49829584    -0.36413161
H      2.43927941     1.23638349     3.82371995
H     -0.62273481    -3.97622388     2.27490935
      13
Molecule      10575 -1383.96272126   CC1OC1(C#C)C#N
C     -0.07217840     1.53046596    -0.07945747
C     -0.03523890     0.03470867     0.05744757
O      1.21107311    -0.62297914    -0.13922844
C      0.66205585    -0.65238088     1.18894073
C      1.35685145     0.08590007     2.21195517
C      1.92363211     0.68806950     3.08259225
C      0.15881445    -1.95250430     1.60620325
N     -0.25847080    -2.97690343     1.93936992
H      0.77089766     1.99429606     0.43527358
H     -0.03256721     1.80316076    -1.13870991
H     -1.00494050     1.92299475     0.33720923
H     -0.88455270    -0.50789923    -0.35986185
H      2.43164172     1.21778300     3.85126288
      12
Molecule      10576 -1296.65795634   CC1OC1(C#N)C#N
C     -0.05203990     1.54066426    -0.04363876
C     -0.03604111     0.04310554     0.06610818
O      1.19928535    -0.63291663    -0.14804602
C      0.66241311    -0.68106855     1.17434796
C      1.38400959     0.06667521     2.18690830
N      1.94492994     0.67396105     2.99338133
C      0.15867626    -1.97083283     1.60952500
N     -0.26274368    -2.99064007     1.95003755
H      0.81261275     1.98792330     0.45030697
H     -0.03969480     1.82665201    -1.09979030
H     -0.96629879     1.93954742     0.40585522
H     -0.89634052    -0.48522308    -0.34549402
      15
Molecule      10577 -1525.30169904   CN1CC1(C#C)C#C
C     -0.17276758     1.44593889    -0.08415929
N      0.04633653     0.00727405     0.00599536
C      1.38932326    -0.48252977    -0.18661924
C      0.76683773    -0.52275533     1.19513517
C      1.28972401     0.38578391     2.18889477
C      1.70379222     1.13756329     3.03077679
C      0.25930052    -1.77143210     1.71389636
C     -0.14278870    -2.81636360     2.14905691
H      0.66356653     2.04981555     0.29447926
H     -0.34031990     1.69394968    -1.13651413
H     -1.07255491     1.70653650     0.47977456
H      1.48893406    -1.41388367    -0.73669178
H      2.19600253     0.23687693    -0.32096885
H      2.07620269     1.79388320     3.77809179
H     -0.50826553    -3.73617518     2.53361528
      14
Molecule      10578 -1441.62519387   CN1CC1(C#C)C#N
C     -0.17709350     1.44105813    -0.09363596
N      0.05028806     0.00293283     0.00417589
C      1.38949474    -0.49183735    -0.18982485
C      0.77126010    -0.50880395     1.19399590
C      1.29394893     0.38455083     2.19646107
C      1.70746031     1.12606972     3.04667370
C      0.24854143    -1.76187565     1.70774423
N     -0.14959048    -2.76734489     2.11439176
H      0.66204915     2.04920521     0.27047865
H     -0.35741173     1.67690635    -1.14598558
H     -1.07183438     1.69949494     0.47823370
H      1.48546247    -1.42862223    -0.73092483
H      2.20089470     0.22184556    -0.32425228
H      2.08031246     1.77496018     3.80087626
      13
Molecule      10579 -1355.63380628   CN1CC1(C#N)C#N
C     -0.17171500     1.45135210    -0.06688379
N      0.05713572     0.00970797     0.01009800
C      1.39060653    -0.48952978    -0.19333722
C      0.76600615    -0.52507211     1.18865712
C      1.30996187     0.37837041     2.18138062
N      1.72617836     1.11976657     2.96433540
C      0.24575008    -1.76890710     1.71758936
N     -0.15461277    -2.77161257     2.12759141
H      0.67182598     2.05463028     0.29583505
H     -0.36006253     1.69760588    -1.11481778
H     -1.06171537     1.70061024     0.51543426
H      1.48085771    -1.42536307    -0.73635153
H      2.20841264     0.21883234    -0.31878653
      14
Molecule      10580 -1453.02076583   NC1CC1(C#C)C#N
N      0.15244108     1.41287869     0.01758460
C      0.03878142     0.00034754     0.06089033
C     -0.46953986    -0.69512506     1.26242717
C     -1.36509960    -0.74450956     0.00665773
C     -2.53873348     0.07555765    -0.02183910
C     -3.48929532     0.81233533    -0.04546180
C     -1.41147780    -1.98268997    -0.72218874
N     -1.40531992    -2.97726433    -1.31436303
H      0.11661083     1.75345473    -0.93808224
H     -0.59836575     1.86536889     0.52882473
H      0.80099093    -0.51356335    -0.51553636
H     -0.00864877    -1.62828504     1.56390540
H     -0.85810145    -0.09369340     2.07708656
H     -4.35040155     1.43376230    -0.06485990
      13
Molecule      10581 -1368.59501436   NC1CC1(C#N)C#N
N      0.16564928     1.40910358     0.01657953
C      0.04735904     0.00558538     0.06872189
C     -0.48365021    -0.68214816     1.26103027
C     -1.36793825    -0.74893307    -0.00105715
C     -2.51808872     0.10549297    -0.04205543
N     -3.39653988     0.85851335    -0.06223786
C     -1.43320083    -1.98444993    -0.72547215
N     -1.43131371    -2.98187740    -1.31214807
H      0.13076101     1.76412350    -0.93251948
H     -0.53609846     1.89075017     0.56718056
H      0.80037090    -0.52126809    -0.50805473
H     -0.03634647    -1.61863646     1.57203284
H     -0.87862777    -0.07693494     2.07016458
      14
Molecule      10582 -1469.48096671   OC1CC1(C#C)C#C
O      0.06306310     1.37174850    -0.02191896
C      0.03115023    -0.00835739     0.03895524
C     -0.39080712    -0.73785961     1.26741880
C     -1.32813831    -0.75718779     0.03473865
C     -2.48072750     0.10050119     0.08725429
C     -3.38657701     0.89303442     0.12084332
C     -1.44223545    -1.97321096    -0.72230626
C     -1.50927233    -2.99638956    -1.34997994
H     -0.84451345     1.70248410     0.03840517
H      0.79976200    -0.45954654    -0.57982002
H      0.08927271    -1.67817657     1.51178151
H     -0.73597664    -0.14950667     2.10966592
H     -4.21830359     1.55267064     0.15943485
H     -1.57987199    -3.89652702    -1.90864423
      13
Molecule      10583 -1385.95694635   OC1CC1(C#C)C#N
O      0.07391490     1.36858434    -0.03683350
C      0.04551373    -0.00577369     0.04028458
C     -0.38421776    -0.73945244     1.26100149
C     -1.32131027    -0.75191944     0.02829866
C     -2.48209988     0.09029187     0.07077978
C     -3.39650444     0.87162190     0.10598572
C     -1.41898549    -1.96925216    -0.73360508
N     -1.46561985    -2.95207451    -1.34165395
H     -0.81992511     1.71049430     0.10647531
H      0.81734779    -0.45717837    -0.57406075
H      0.09876422    -1.67885175     1.50376383
H     -0.74519228    -0.16336266     2.10493385
H     -4.23395718     1.52482002     0.14078862
      12
Molecule      10584 -1301.34921713   OC1CC1(C#N)C#N
O      0.07761278     1.36114124     0.17507887
C      0.05054810    -0.00936936     0.09363627
C     -0.45016720    -0.72421481     1.28407312
C     -1.34552963    -0.72346519     0.02724473
C     -2.50820827     0.12260818     0.02034518
N     -3.43010207     0.81959354     0.00182935
C     -1.42768983    -1.93663324    -0.74085058
N     -1.44399619    -2.91419385    -1.35838585
H     -0.00155507     1.73892782    -0.70873537
H      0.81360805    -0.48751194    -0.51784010
H     -0.01214017    -1.67665711     1.55486227
H     -0.80967411    -0.11279999     2.10300740
      16
Molecule      10585 -1636.93688859   CC1CC1(C=O)C#C
C      0.07115119     1.52716029     0.05006102
C      0.10771074     0.01735647     0.04077574
C      1.35144734    -0.75065369    -0.20497754
C      0.74340601    -0.80966346     1.20432183
C      1.47552664    -0.07569517     2.28228572
O      2.27801388     0.80643844     2.08953382
C      0.05375634    -1.99586458     1.62398294
C     -0.51737109    -2.98486468     2.00246711
H      0.99124450     1.95028733     0.45542395
H     -0.05279788     1.89288144    -0.97525751
H     -0.77247088     1.89886523     0.64047557
H     -0.80617444    -0.45514435    -0.30784633
H      1.31118680    -1.66706710    -0.78119292
H      2.28183601    -0.19447307    -0.25539494
H      1.22029188    -0.41126686     3.30878117
H     -1.02119750    -3.86082296     2.32857168
      15
Molecule      10586 -1553.70968021   CC1CC1(C=O)C#N
C      0.08808862     1.53059934     0.04276589
C      0.10844047     0.02085839     0.03147890
C      1.34130543    -0.76507721    -0.20168431
C      0.73126493    -0.80073834     1.20754493
C      1.46635891    -0.08424714     2.29739475
O      2.27404578     0.78983119     2.10102882
C      0.01598770    -1.97661998     1.62120487
N     -0.55754548    -2.91837872     1.97210857
H      1.01336560     1.94470164     0.44509361
H     -0.03475936     1.89374707    -0.98314667
H     -0.75131760     1.90922482     0.63387003
H     -0.80976707    -0.44183402    -0.31929523
H      1.29225000    -1.68529300    -0.77113744
H      2.28187835    -0.22582865    -0.24412289
H      1.20914591    -0.42057546     3.32201355
      15
Molecule      10587 -1509.87626127   CC1NC1(C=O)C#C
C     -0.12343806     1.56701817     0.08129584
C     -0.04608682     0.05949831     0.13048429
N      1.15190718    -0.58985508    -0.36752304
C      0.84102869    -0.72655716     1.08688774
C      1.80585949     0.01307235     1.97192975
O      1.97131697    -0.21767979     3.13954568
C      0.32778382    -1.97452357     1.58051335
C     -0.09173269    -3.03320572     1.96538708
H      0.85834161     2.02935402     0.19539750
H     -0.52916044     1.88084280    -0.88634014
H     -0.78691467     1.94716579     0.86418318
H     -0.99378918    -0.44465927    -0.05240006
H      0.93544464    -1.46815256    -0.83197207
H      2.36979551     0.80299189     1.43425800
H     -0.46009066    -3.96321236     2.32231244
      14
Molecule      10588 -1425.43419456   CC1NC1(C=O)C#N
C     -0.15302045     1.56221196     0.06528092
C     -0.05735462     0.05627300     0.10788684
N      1.15294888    -0.57674979    -0.37651179
C      0.84607406    -0.70430117     1.07107611
C      1.79140799     0.03062219     1.98189780
O      1.92847642    -0.22060542     3.14765717
C      0.33410895    -1.96022811     1.56606617
N     -0.07666713    -2.98094791     1.92074381
H      0.82341019     2.03427582     0.18406086
H     -0.55941486     1.87212968    -0.90282930
H     -0.82455357     1.92955100     0.84688380
H     -0.99659717    -0.46300243    -0.07663618
H      0.96587453    -1.45687639    -0.85049006
H      2.36018328     0.82920601     1.46500277
      14
Molecule      10589 -1445.07335841   CC1OC1(C=O)C#C
C      0.14250956     1.53454205     0.02645820
C      0.04208428     0.03684273     0.11674054
O      1.20159595    -0.72787568    -0.15028880
C      0.69178197    -0.79942171     1.18702031
C      1.52580293    -0.13017572     2.25683870
O      2.37205841     0.69495453     2.03920943
C      0.08150106    -2.04211021     1.58849478
C     -0.41108664    -3.06956519     1.97108791
H      1.06765527     1.89554692     0.47545869
H      0.12523833     1.83108760    -1.02766746
H     -0.71526034     2.00277637     0.51985975
H     -0.87435731    -0.40199386    -0.28301504
H      1.27611236    -0.46777622     3.28454726
H     -0.84880677    -3.98245358     2.29332960
      13
Molecule      10590 -1359.52750254   CC1OC1(C=O)C#N
C      0.14783706     1.52908414     0.02186945
C      0.03946473     0.03364453     0.11605410
O      1.19503042    -0.74271581    -0.14273415
C      0.69861642    -0.79057735     1.19077955
C      1.53467507    -0.13490466     2.26967187
O      2.37180645     0.69539561     2.04530064
C      0.06556588    -2.03255353     1.59359113
N     -0.43359631    -3.00864480     1.95933258
H      1.07905902     1.88697432     0.46036285
H      0.12072969     1.81995727    -1.03331201
H     -0.70340723     2.00133715     0.52185551
H     -0.87902245    -0.40615880    -0.27653926
H      1.29507796    -0.48231552     3.29546419
      15
Molecule      10591 -1502.87451062   CN1CC1(C=O)C#C
C     -0.37985249     1.40156501    -0.03747168
N      0.02190371    -0.00256633     0.02198065
C      1.41392633    -0.33329113    -0.06123349
C      0.67905868    -0.54533658     1.24884708
C      1.05322124     0.37504352     2.37942365
O      1.57327930     1.45564345     2.24061787
C      0.25207533    -1.85841733     1.65547599
C     -0.07757432    -2.94686341     2.04476358
H      0.33180331     2.09763096     0.41939944
H     -0.50065030     1.65474376    -1.09514256
H     -1.35215860     1.51064833     0.45137761
H      1.66657827    -1.21616861    -0.64188427
H      2.14596418     0.47298086    -0.05637439
H      0.79872195    -0.02409904     3.38272367
H     -0.37933109    -3.91195403     2.36976768
      14
Molecule      10592 -1418.67089750   CN1CC1(C=O)C#N
C     -0.38744653     1.39256190    -0.03919238
N      0.03266744    -0.00763174     0.02147980
C      1.42386527    -0.33282311    -0.06045167
C      0.68475804    -0.53503927     1.24944933
C      1.05829701     0.36857839     2.39505525
O      1.55268054     1.45910403     2.25522994
C      0.24999707    -1.85701745     1.64285147
N     -0.07382514    -2.90841230     1.99735071
H      0.32009870     2.09568705     0.41180757
H     -0.51663227     1.63734654    -1.09719228
H     -1.35785985     1.48897394     0.45466429
H      1.68198281    -1.21706163    -0.63634787
H      2.15535670     0.47382425    -0.04710457
H      0.83076460    -0.04887348     3.39645729
      14
Molecule      10593 -1451.98663023   OC1CC1(C=O)C#C
O     -0.13684376     1.37429389     0.08052817
C     -0.05550544     0.01107354     0.08530996
C     -0.41633408    -0.82038312     1.24295348
C     -1.38757970    -0.88086338     0.03713088
C     -2.62289094    -0.08435529     0.15942444
O     -2.70500226     0.93130502     0.82771319
C     -1.41595628    -2.04710796    -0.78809388
C     -1.44109714    -3.02481525    -1.48932769
H     -0.93021169     1.62552062     0.58618594
H      0.70843380    -0.34682547    -0.59576323
H      0.13643580    -1.73291938     1.43267223
H     -0.81892446    -0.31573151     2.11556008
H     -3.48416066    -0.45007487    -0.43092115
H     -1.46435562    -3.88748805    -2.10816127
      13
Molecule      10594 -1368.17458302   OC1CC1(C=O)C#N
O     -0.13618034     1.36827114     0.08897063
C     -0.04373001     0.01139260     0.09507669
C     -0.41891832    -0.83210842     1.23712013
C     -1.38718033    -0.88098876     0.03159354
C     -2.62800048    -0.08915288     0.13865958
O     -2.71062200     0.91364055     0.82250975
C     -1.40139862    -2.04060370    -0.80559270
N     -1.40953825    -2.97537726    -1.48853353
H     -0.91691416     1.62302007     0.61184174
H      0.72334500    -0.34253908    -0.58479515
H      0.13612539    -1.74437363     1.42229063
H     -0.83439354    -0.34208976     2.11191803
H     -3.48013354    -0.44194755    -0.47072434
      16
Molecule      10595 -1614.52538791   CC1CC1(C=O)C=O
C      0.02254926     1.37899687    -0.02393409
C      0.21065851    -0.11530559     0.05319618
C      1.51913245    -0.76456600    -0.09658022
C      0.88511091    -0.79047010     1.30753744
C      1.48070030     0.05792898     2.36293381
O      2.17684910     1.02942606     2.17500903
C      0.25590787    -2.06164796     1.73773311
O     -0.20606356    -2.88594545     0.98345584
H      0.88170140     1.91300647     0.38446054
H     -0.09995904     1.67049336    -1.07292547
H     -0.87519895     1.69518564     0.51610667
H     -0.63634459    -0.71750961    -0.26532256
H      1.56871685    -1.73525277    -0.57701492
H      2.39890100    -0.13325877    -0.16530666
H      1.23893388    -0.27016878     3.39950032
H      0.22732708    -2.21825511     2.83954117
      15
Molecule      10596 -1489.78089804   CC1NC1(C=O)C=O
C     -0.23512028     1.41720513     0.00550303
C      0.01719690    -0.06541467     0.12202228
N      1.29216758    -0.58995929    -0.29917061
C      0.98337688    -0.67135651     1.14392777
C      1.76962206     0.21034442     2.05438448
O      1.75673800     0.10090050     3.25602026
C      0.56497780    -2.00526025     1.67250210
O      0.20281709    -2.90033904     0.94347436
H      0.68577477     1.99269812     0.11674841
H     -0.65050422     1.63749560    -0.98359169
H     -0.95765314     1.75176465     0.75597144
H     -0.85162446    -0.70166423    -0.04433797
H      1.17120425    -1.53246107    -0.67394156
H      2.38098171     0.97740531     1.53553312
H      0.62103702    -2.11799155     2.76979848
      14
Molecule      10597 -1421.85613556   CC1OC1(C=O)C=O
C      0.21402711     1.38709890    -0.17842950
C      0.40197212    -0.10269527    -0.09562377
O      1.70948957    -0.61235799     0.02710434
C      0.85213983    -0.81270704     1.15550819
C      1.15275965    -0.04956983     2.41644818
O      1.81818475     0.95359487     2.45734557
C      0.36442049    -2.22081953     1.31633190
O     -0.13033656    -2.65098519     2.32673140
H      0.87050468     1.90300329     0.52214746
H      0.44801720     1.71987093    -1.19506474
H     -0.82816131     1.64874945     0.02935851
H     -0.24014245    -0.69591924    -0.75250073
H      0.70220928    -0.50290620     3.31974348
H      0.50074024    -2.83779790     0.40098871
      15
Molecule      10598 -1480.56152892   CN1CC1(C=O)C=O
C     -0.41987102     1.36293007    -0.01553763
N      0.03379137    -0.02683415     0.04942925
C      1.42682137    -0.31074976    -0.07125550
C      0.73534748    -0.52192228     1.26591405
C      1.12371672     0.38835424     2.39009646
O      1.56851005     1.50371749     2.24409983
C      0.33153894    -1.91261266     1.63636070
O      0.48904090    -2.39444624     2.73019189
H      0.28673702     2.08357428     0.40852626
H     -0.58837631     1.59677173    -1.07071710
H     -1.37546766     1.44631363     0.50932089
H      1.69929783    -1.18505124    -0.65840824
H      2.13575353     0.51613303    -0.07839964
H      0.95972287    -0.04812345     3.39297990
H     -0.13899761    -2.47143834     0.79879405
      14
Molecule      10599 -1430.40657959   OC1CC1(C=O)C=O
O     -0.06193169     1.21645424     0.05795535
C     -0.09604662    -0.13094010     0.17026504
C     -0.59823874    -0.84564793     1.33429760
C     -1.56961471    -0.89283953     0.13903615
C     -2.67776017     0.05193502     0.10799208
O     -2.68181163     1.12032813     0.70118357
C     -1.62715946    -2.12977626    -0.65073803
O     -0.78126791    -2.99687739    -0.61863237
H     -0.82200198     1.58086235     0.55060548
H      0.60639243    -0.62770027    -0.49018667
H     -0.16568769    -1.81597444     1.55472562
H     -0.94902168    -0.25934547     2.17766314
H     -3.53682988    -0.23506112    -0.53237352
H     -2.51433869    -2.21727118    -1.31683781
      20
Molecule      10600 -1848.84809130   CC1CC1(CO)CO
C      0.01398058     1.46935805    -0.19798370
C      0.08153986    -0.02253761     0.05413320
C      1.38738466    -0.77719288     0.00482069
C      0.64316273    -0.64123591     1.31912731
C      1.24692786     0.22331887     2.41542652
O      2.31143322    -0.41441061     3.10025011
C     -0.06315710    -1.87804021     1.83855790
O      0.80955693    -2.75323041     2.56485207
H      0.91351487     1.98830709     0.14309622
H     -0.08644323     1.66663567    -1.27078799
H     -0.84653229     1.92467298     0.30464231
H     -0.77094297    -0.56008432    -0.35757901
H      1.41054106    -1.74360125    -0.49086178
H      2.30128270    -0.20226514    -0.10645713
H      1.66277935     1.14448758     1.99836397
H      0.44710078     0.52035169     3.11639230
H      1.98069813    -1.28694652     3.35381670
H     -0.84554966    -1.60325403     2.55498018
H     -0.54568192    -2.41925460     1.01142578
H      1.50878892    -3.02161601     1.95731358
      19
Molecule      10601 -1727.97219730   CC1NC1(CO)CO
C      0.06561281     1.47329862    -0.19525041
C      0.10911896    -0.01015894     0.08686547
N      1.43155495    -0.65340495     0.17977761
C      0.54524202    -0.64043034     1.36581087
C      1.13077440     0.15122883     2.51916601
O      2.26420045    -0.53533244     3.06045184
C     -0.07896323    -1.96360564     1.77847599
O      0.88677912    -2.89771499     2.22874851
H      0.89853024     1.99951593     0.27498562
H      0.13172475     1.65069020    -1.27389542
H     -0.87286939     1.91230935     0.16005011
H     -0.66018467    -0.57291229    -0.44286508
H      1.42316563    -1.57916955    -0.24223479
H      1.41163864     1.16306429     2.20687890
H      0.41078220     0.23628303     3.33950011
H      2.88419726    -0.62325077     2.32438140
H     -0.84887032    -1.77903413     2.54720647
H     -0.58279623    -2.42472149     0.92055655
H      1.46686571    -2.41553524     2.83584902
      18
Molecule      10602 -1664.31261669   CC1OC1(CO)CO
C      0.13281516     1.40037735    -0.24069247
C      0.01933880    -0.04807651     0.16382219
O      1.21339415    -0.84332656     0.12593767
C      0.57644625    -0.60568615     1.40731307
C      1.36311878     0.25340845     2.39648183
O      1.82371243    -0.46398417     3.52318636
C      0.01336830    -1.89737712     1.96984784
O      1.08240532    -2.82088985     2.18491997
H      1.00867868     1.88001371     0.19959526
H      0.21009046     1.48166180    -1.32965684
H     -0.76161122     1.94966594     0.07235921
H     -0.85104078    -0.55976337    -0.25384749
H      2.18989886     0.72950239     1.84911571
H      0.71752256     1.05340287     2.78185062
H      2.03838974    -1.36231152     3.23452143
H     -0.45372516    -1.73538733     2.94407128
H     -0.73194381    -2.31954635     1.28317833
H      1.52104387    -2.91422667     1.32932785
      24
Molecule      10603 -2221.39669799   CCC1(CC)CC1C
C     -0.73460152     1.52910995     0.73905069
C     -0.09508140     0.26323787     0.15171304
C      0.86168673    -0.44561536     1.10366337
C      2.09013600     0.35288778     1.53127263
C      3.04527144     0.70237136     0.38320925
C      0.26154910    -1.36931633     2.14395919
C      1.06160231    -1.94717444     0.99811557
C      0.41973570    -2.83087524    -0.05044477
H      0.00924649     2.30255811     0.95400300
H     -1.45966864     1.95800220     0.04012333
H     -1.25970484     1.30560144     1.67384562
H     -0.89500223    -0.42531033    -0.13793670
H      0.42773313     0.51950750    -0.77881800
H      1.77733513     1.27373994     2.03991829
H      2.63662544    -0.22972062     2.28310173
H      3.93580892     1.21632563     0.75863829
H      3.37468903    -0.20052176    -0.14214396
H      2.57437482     1.36096309    -0.35343838
H      0.68633284    -1.38076625     3.14290823
H     -0.81452240    -1.51845994     2.12232985
H      2.06600669    -2.27177328     1.26427843
H     -0.61706399    -2.55000489    -0.25410493
H      0.96678751    -2.79330917    -0.99960149
H      0.41046097    -3.87454624     0.28384620
      22
Molecule      10604 -2034.39636619   CCC1(CC)CC1O
C      0.87380943    -0.02864182    -1.24779688
C     -0.05484496    -0.12276488    -0.03026509
C      0.62120283    -0.66992044     1.22138793
C      1.76506522     0.15141857     1.80547603
C      1.34088119     1.52599984     2.33733580
C     -0.25847081    -1.41692372     2.21446512
C      0.72968202    -2.16586402     1.35162588
O      0.27197930    -2.94760201     0.28357656
H      1.27997035    -1.01335510    -1.49700570
H      0.32858866     0.34325773    -2.12119384
H      1.71396737     0.65159392    -1.07416625
H     -0.48114268     0.86385407     0.19067947
H     -0.89622743    -0.77350284    -0.28319515
H      2.22406968    -0.41868031     2.62284554
H      2.55153885     0.27672218     1.05088643
H      2.18834034     2.04427646     2.79680633
H      0.95603524     2.16886458     1.53968960
H      0.55479639     1.42972311     3.09386244
H     -0.05449500    -1.32115833     3.27652983
H     -1.30857017    -1.52692155     1.96265461
H      1.62439891    -2.55591852     1.83886092
H     -0.17679112    -3.71661040     0.64947768
      23
Molecule      10605 -2092.15422025   CCC1(CC)CN1C
C      1.16182807    -0.16484556     1.22346814
C      0.17666275     0.10863802     0.07810890
C      0.69215801    -0.30714088    -1.29707568
C      1.83810642     0.56446420    -1.81167830
C      2.43667209     0.15830815    -3.16006533
C      0.58139372    -1.75216412    -1.67466002
N     -0.23991658    -0.75026827    -2.34187993
C     -1.67768470    -0.77806314    -2.13315653
H      1.42271149    -1.22733712     1.27060849
H      2.09116182     0.40084816     1.11155754
H      0.72184590     0.11572099     2.18567374
H     -0.75852636    -0.41415176     0.29770485
H     -0.06800553     1.17943617     0.05721886
H      1.45777039     1.59352307    -1.88173521
H      2.63109026     0.58860094    -1.05437805
H      2.97103159    -0.79503429    -3.09510489
H      1.65258138     0.05732939    -3.91389531
H      3.15413876     0.91119520    -3.50021527
H      1.33268057    -2.24562013    -2.28579200
H      0.09033664    -2.40880375    -0.95484487
H     -2.00018244    -1.20912499    -1.17238183
H     -2.08003157     0.23784841    -2.20543610
H     -2.13187469    -1.37686269    -2.92988354
      22
Molecule      10606 -2039.30474526   CCC1(CC)OC1C
C     -1.13119956    -0.38481363     0.34980320
C      0.39399287    -0.49267457     0.47914600
C      1.10480388    -0.75117109    -0.83992153
C      1.12185974     0.39158749    -1.84659145
C      1.94616587     1.59967821    -1.38318366
O      2.37703050    -1.42145121    -0.72364120
C      1.29567793    -2.12693419    -1.34675344
C      0.81645283    -3.39526681    -0.68572813
H     -1.42744501     0.44800321    -0.29561323
H     -1.56030583    -1.29981351    -0.07180427
H     -1.59102974    -0.22016779     1.32889586
H      0.79164239     0.42935118     0.91951777
H      0.65612420    -1.29090822     1.17797579
H      1.54152815     0.01320680    -2.78471811
H      0.09265719     0.70029837    -2.06806266
H      1.50780830     2.08710988    -0.50683272
H      2.96287232     1.28906525    -1.12494437
H      2.01056368     2.35013086    -2.17672557
H      1.41440045    -2.22179867    -2.42950532
H      0.65570581    -3.27157305     0.38656549
H     -0.12041063    -3.73129202    -1.14369616
H      1.55722525    -4.19006210    -0.82504928
      22
Molecule      10607 -2030.12804678   CCC1(CC1C)OC
C     -0.69931816     1.47192360     0.70325279
C     -0.08546156     0.19689672     0.11318628
C      0.87526140    -0.48093216     1.07377297
C      0.35327137    -1.37327164     2.16372980
C      1.16951493    -1.96625685     1.02880952
C      0.56372867    -2.92884363     0.03073937
O      1.94266204     0.33269051     1.50190726
C      2.93179109     0.56935759     0.52024961
H      0.08145379     2.18024671     0.99283689
H     -1.35936241     1.96227193    -0.01868569
H     -1.28572994     1.24425069     1.59949156
H     -0.87885508    -0.50726782    -0.15574909
H      0.43352689     0.43521329    -0.82434321
H      0.81901124    -1.28667740     3.13851811
H     -0.71329422    -1.57693767     2.18220198
H      2.19515760    -2.19946189     1.30464446
H     -0.48345754    -2.69453149    -0.18157290
H      1.10567891    -2.91856493    -0.92174512
H      0.59322987    -3.95378682     0.41748244
H      3.32987437    -0.36963491     0.10933366
H      2.55971557     1.18137475    -0.31367302
H      3.74261549     1.11253608     1.01218387
      20
Molecule      10608 -1842.43996460   CCC1(CC1O)OC
C     -0.73645188     1.38325041     0.63457107
C     -0.04118474     0.13388064     0.08357895
C      0.90923991    -0.49198049     1.08588057
C      0.36277671    -1.38079513     2.17575345
C      1.19490547    -1.96995465     1.05338657
O      0.58838394    -2.73696842     0.05376234
O      1.96613589     0.32229270     1.52465466
C      2.95875060     0.57540919     0.54775033
H     -0.00252874     2.12866025     0.95388629
H     -1.38214025     1.83971532    -0.12171599
H     -1.35526629     1.13768673     1.50401213
H     -0.77223820    -0.62311597    -0.21230453
H      0.50969159     0.38672389    -0.83107147
H      0.81580989    -1.30539757     3.15757379
H     -0.70393371    -1.57958182     2.16280404
H      2.21328118    -2.26197808     1.31010346
H      0.29647487    -3.56437694     0.45062797
H      3.35081577    -0.35650377     0.11653442
H      2.58879021     1.20712002    -0.27143643
H      3.77077385     1.10338434     1.05365692
      22
Molecule      10609 -2033.08047883   CCC1(CO)CC1C
C     -0.61507798    -0.36636199     0.58310521
C      0.90389773    -0.58456908     0.57649785
C      1.49945580    -0.85670917    -0.79913192
C      1.40385439     0.30009233    -1.77094920
O      2.09803924     1.41469052    -1.22010047
C      2.75515555    -1.69591975    -0.88866287
C      1.45032005    -2.24209731    -1.41826687
C      0.77053345    -3.42904312    -0.76931074
H     -0.90084394     0.51054172    -0.00648940
H     -1.14722822    -1.23078597     0.17277475
H     -0.97800886    -0.20321080     1.60291700
H      1.40023864     0.30211233     0.98586209
H      1.15170288    -1.41095540     1.25057699
H      1.84258114     0.00222453    -2.73655144
H      0.34854196     0.55346533    -1.95882729
H      1.92251194     2.18013819    -1.77486875
H      3.52766924    -1.40089133    -1.59107815
H      3.13710301    -2.12024586     0.03504866
H      1.36367206    -2.24524568    -2.50330540
H      0.87530768    -3.42000969     0.31900516
H     -0.30023718    -3.45732111    -1.00070720
H      1.21039500    -4.36559875    -1.13038020
      20
Molecule      10610 -1845.63398780   CCC1(CO)CC1O
C     -1.76443155    -0.99331744    -0.73828842
C     -0.43591929    -0.42965624    -0.21780453
C      0.73717461    -0.63017624    -1.16812464
C      0.67205808     0.14139417    -2.46697612
O      0.71806255     1.53117896    -2.16386029
C      2.11886854    -0.82096673    -0.56458113
C      1.40642651    -1.97787533    -1.22015417
O      0.85049067    -2.99568364    -0.43611328
H     -2.07665384    -0.51461834    -1.67237760
H     -1.68352713    -2.06946828    -0.91622428
H     -2.56366601    -0.82927902    -0.00835730
H     -0.53360631     0.64392943    -0.02325071
H     -0.20115349    -0.90987637     0.73593331
H      1.51777826    -0.14822903    -3.11139895
H     -0.25115801    -0.11115872    -3.01098604
H      0.54909574     2.01955097    -2.97479013
H      2.97486605    -0.38113306    -1.06548006
H      2.18212612    -0.83362733     0.51855354
H      1.78111813    -2.31429003    -2.18803785
H      1.57327598    -3.50437399    -0.05479028
      21
Molecule      10611 -1906.11146789   CCC1(CO)CN1C
C      1.74798753    -1.30667665     0.98874332
C      0.65566208    -0.46496476     0.31509116
C      0.82760974    -0.35049805    -1.19183380
C      1.93611416     0.59028015    -1.64165018
O      1.56727105     1.94174083    -1.42255926
C      0.43897335    -1.47649757    -2.09076764
N     -0.32551855    -0.23087529    -2.10498482
C     -1.69155111    -0.27661496    -1.60332823
H      1.75013880    -2.33202038     0.60421086
H      2.74560315    -0.88833331     0.82336707
H      1.58824467    -1.35325473     2.07037788
H     -0.31933628    -0.89911945     0.55403998
H      0.65971387     0.54971604     0.73101527
H      2.85509194     0.42539124    -1.06999085
H      2.16152361     0.40666423    -2.70219037
H      0.74848970     2.06379696    -1.91885345
H      1.01129787    -1.70531208    -2.98703176
H     -0.02914477    -2.34329088    -1.62357573
H     -1.88105752    -1.05904700    -0.85313090
H     -1.95615261     0.69077121    -1.16402978
H     -2.36356766    -0.45906446    -2.44835967
      21
Molecule      10612 -1911.45471102   CCC1(CO)NC1C
C     -1.89288751     0.26635775    -0.98417694
C     -1.25041823    -1.06804283    -1.38780845
C      0.11493975    -0.90859147    -2.03830353
C      0.14156960    -0.08679327    -3.32790260
O      0.44610013     1.28852369    -3.11341099
N      1.23638488    -0.66947132    -1.10816462
C      1.19837243    -1.92705872    -1.86910297
C      1.07685257    -3.21423595    -1.08756418
H     -1.22438544     0.82940042    -0.32452581
H     -2.13081392     0.88843689    -1.85592409
H     -2.83338608     0.10475008    -0.44890791
H     -1.15157640    -1.69194979    -0.49629428
H     -1.91507439    -1.60476713    -2.07783988
H      0.93282088    -0.44469663    -3.99362468
H     -0.81328638    -0.20224901    -3.86302442
H     -0.22262252     1.65389671    -2.52583918
H      1.87598258     0.00297239    -1.52629612
H      1.88000281    -2.00226735    -2.71714770
H      0.46171100    -3.08803121    -0.19462770
H      0.64206639    -4.00899441    -1.70375405
H      2.06694147    -3.54906300    -0.75935623
      20
Molecule      10613 -1852.20150190   CCC1(CO)OC1C
C     -1.11143021    -0.22723100    -0.78346527
C     -1.43101795    -0.62730017     0.66277748
C     -0.19746673    -0.82168912     1.52504216
C      0.47811576     0.45271495     2.00364646
O     -0.36254433     1.16189055     2.89837078
O     -0.33559739    -1.76872563     2.61142517
C      0.57693637    -2.07708372     1.54664971
C      0.28007293    -3.29747152     0.71235022
H     -0.51850449    -0.99577062    -1.29005598
H     -2.03275312    -0.08399054    -1.35563147
H     -0.54908700     0.71082495    -0.83086061
H     -2.04263195     0.14833691     1.13733185
H     -2.02344607    -1.54581514     0.68042521
H      1.44023247     0.20179004     2.47422902
H      0.67981517     1.13065039     1.16782393
H     -0.58133505     0.54254126     3.60506261
H      1.62499051    -1.99388888     1.84523974
H     -0.76298527    -3.33491283     0.39375064
H      0.91975804    -3.31285260    -0.17666382
H      0.49091637    -4.20399050     1.28939087
      19
Molecule      10614 -1720.85121985   CN1CC1(CO)CO
C     -0.28521563     1.40523764     0.21504440
N     -0.02838857    -0.03204950     0.25377747
C      1.28557326    -0.49644174    -0.18170345
C      0.90022847    -0.57968531     1.25613118
C      1.55330440     0.32100655     2.29151816
O      0.62778449     0.77452213     3.26575226
C      0.39975599    -1.90144154     1.80904330
O     -0.68685062    -1.69781809     2.71726747
H      0.62026557     2.02757739     0.25548386
H     -0.81078646     1.63741416    -0.71651409
H     -0.92079587     1.68190391     1.05972511
H      1.30387067    -1.38785068    -0.80477861
H      2.02220317     0.25875264    -0.45431114
H      2.38759756    -0.23182197     2.75617604
H      1.98614877     1.21168639     1.82766082
H      0.09615389     0.00490849     3.51585980
H      0.09535257    -2.56094820     0.98634278
H      1.18149932    -2.40765579     2.38525015
H     -1.38474562    -1.27922767     2.19739471
      20
Molecule      10615 -1841.51062308   COC1(CO)CC1C
C      0.51643756     0.95449042     0.34604894
O     -0.05042549    -0.28903875     0.73372313
C     -1.34087285    -0.54203861     0.25676044
C     -2.44853275     0.15713790     1.00743417
O     -2.48057824     1.53503719     0.64147652
C     -1.51377862    -0.82225287    -1.21892283
C     -1.58015003    -1.95640231    -0.21640146
C     -0.47979141    -2.99124741    -0.15352942
H      1.53695177     0.96280565     0.73781442
H      0.55322379     1.05593919    -0.74746868
H     -0.04457878     1.80164336     0.75173778
H     -3.40793784    -0.32910582     0.77269285
H     -2.26346120     0.03928891     2.08565148
H     -3.09347916     1.98476500     1.23096582
H     -2.41985957    -0.48446150    -1.70955959
H     -0.62063287    -0.76544207    -1.83203797
H     -2.57528832    -2.34583046    -0.01484233
H      0.49910131    -2.52439623    -0.28004327
H     -0.47745270    -3.50678808     0.81297314
H     -0.61072536    -3.74602464    -0.93644269
      18
Molecule      10616 -1653.40273706   COC1(CO)CC1O
C      0.44472683    -0.72408069     1.54949229
O     -0.00185905    -0.39783776     0.23276818
C     -1.33382417    -0.78113387    -0.03984732
C     -2.37429361    -0.01872565     0.74295788
O     -2.30044426     1.37419864     0.49012854
C     -1.56668389    -1.10161639    -1.49737457
C     -1.50909421    -2.21623207    -0.47694199
O     -0.41692822    -3.08419697    -0.43137652
H      1.51749511    -0.51834275     1.57071926
H     -0.04399548    -0.10614875     2.31306098
H      0.27036390    -1.78141926     1.77848022
H     -3.37361332    -0.35106906     0.44341387
H     -2.27614984    -0.23009170     1.82024799
H     -1.36250362     1.59504308     0.45565484
H     -2.51858595    -0.82410589    -1.93662514
H     -0.71055489    -0.99925100    -2.15639299
H     -2.42215761    -2.74297936    -0.21929368
H      0.37413660    -2.54107072    -0.53422570
      18
Molecule      10617 -1659.97025116   OCC1(CO)CC1O
O      0.34546781     1.20012831    -0.45658567
C      0.11083524     0.00053079     0.25939305
C     -1.32233669    -0.49111512     0.12592724
C     -2.32733552     0.28435931     0.94144825
O     -2.31413655     1.64377407     0.48947239
C     -1.75319808    -1.01031212    -1.23470004
C     -1.58509132    -1.96065559    -0.07981140
O     -0.48770311    -2.82587168    -0.02678102
H     -0.38939036     1.78797323    -0.23875655
H      0.79743962    -0.75103556    -0.13566091
H      0.34509645     0.12298699     1.33118627
H     -3.33380954    -0.14689554     0.83087565
H     -2.05597461     0.23481089     2.00720265
H     -2.78518846     2.18479724     1.13003823
H     -2.75435715    -0.78882702    -1.58933203
H     -0.98812683    -1.01847653    -2.00346069
H     -2.49236845    -2.36468962     0.37257530
H     -0.58209943    -3.46671207    -0.73879783
      18
Molecule      10618 -1752.95146673   CC1CC1(CO)C#C
C     -0.07623275     1.51772916    -0.10515509
C      0.07009025     0.01542472     0.00662828
C      1.39977479    -0.67015429    -0.12342022
C      0.69017096    -0.67059982     1.22496316
C      1.28920630     0.13671678     2.37367400
O      2.30737204    -0.57228259     3.05309129
C      0.09484632    -1.90337630     1.67053269
C     -0.37618665    -2.92486842     2.10123049
H      0.80370652     2.05044746     0.26413506
H     -0.21089588     1.80260092    -1.15434853
H     -0.94783543     1.87891437     0.45105959
H     -0.76955588    -0.53558244    -0.40759885
H      1.45936679    -1.60547278    -0.66710528
H      2.28880269    -0.05060565    -0.18949754
H      1.75943973     1.04625851     1.99227193
H      0.48474499     0.43837076     3.06254732
H      1.92940829    -1.41764657     3.32339767
H     -0.80777605    -3.82734181     2.45735440
      17
Molecule      10619 -1670.70819320   CC1CC1(CO)C#N
C     -0.07074908     1.50368492    -0.08964955
C      0.08340169     0.00165436     0.01398006
C      1.41401760    -0.67827716    -0.11200901
C      0.70711320    -0.67647049     1.23714478
C      1.30284796     0.11677381     2.39829906
O      2.36726831    -0.56527324     3.02858327
C      0.11087817    -1.91579308     1.66931828
N     -0.34990128    -2.90141075     2.06555460
H      0.81049175     2.03916199     0.27238051
H     -0.21551312     1.78762322    -1.13726014
H     -0.93987922     1.85768353     0.47404071
H     -0.75416944    -0.55245781    -0.40008733
H      1.47979487    -1.61447239    -0.65317397
H      2.30280285    -0.05817889    -0.16862625
H      1.72516325     1.05108241     2.02236966
H      0.50682419     0.37301206     3.11288377
H      2.01315184    -1.36722955     3.42946070
      17
Molecule      10620 -1611.51083242   CC1NC1(CN)C#N
C     -0.01137213     1.50596375    -0.13269492
C      0.05249763     0.00986769     0.05798576
N      1.36616835    -0.63763666     0.00454694
C      0.60936792    -0.66852061     1.28046678
C      1.26187557     0.06274174     2.44113062
N      2.38660330    -0.73117945     2.92802970
C     -0.02151767    -1.92446008     1.63341198
N     -0.54342035    -2.92436203     1.89019942
H      0.87532712     2.00272417     0.26396169
H     -0.07190493     1.73694011    -1.20135712
H     -0.89969510     1.92303277     0.35231887
H     -0.77215648    -0.53104916    -0.40331718
H      1.31620097    -1.53915336    -0.46287807
H      1.52937188     1.07448382     2.10536756
H      0.53177590     0.16837919     3.25132786
H      3.11181703    -0.74937300     2.21695045
H      2.78983634    -0.30204414     3.75398008
      17
Molecule      10621 -1632.60707326   CC1NC1(CO)C#C
C      0.32917129     1.44576021     0.02427300
C      0.24440099    -0.05750821     0.13913062
N      1.49178232    -0.83667915     0.20714837
C      0.57939170    -0.83508197     1.38025801
C      1.20253135    -0.18950857     2.62993094
O      2.27809110     0.66194554     2.31647215
C     -0.19999816    -2.01440224     1.65030276
C     -0.83813620    -3.00095141     1.90965029
H      1.10006257     1.84895463     0.68056945
H      0.55381109     1.73091506    -1.00924842
H     -0.63261982     1.89528409     0.29313465
H     -0.55060640    -0.50697980    -0.45364749
H      1.41651636    -1.71068939    -0.30512183
H      0.44503305     0.39750452     3.16133667
H      1.51914830    -1.00368543     3.30037773
H      2.69729005     0.26531841     1.53697012
H     -1.40870905    -3.86873607     2.13172629
      16
Molecule      10622 -1546.83907903   CC1NC1(CO)C#N
C     -0.01239268     1.49667071    -0.12350842
C      0.09943526     0.00360225     0.06519460
N      1.43817270    -0.59270930     0.09294754
C      0.60268715    -0.65997915     1.31917792
C      1.19382635     0.08663368     2.50803581
O      2.37561199    -0.53698236     2.95756498
C      0.01377953    -1.94267518     1.63881411
N     -0.45902047    -2.96935492     1.88500033
H      0.82354544     2.02843572     0.33338730
H     -0.00929143     1.73045793    -1.19312864
H     -0.94841944     1.87340264     0.30064819
H     -0.67068048    -0.56756432    -0.45076193
H      1.45150995    -1.49258202    -0.38024575
H      1.36750382     1.13223116     2.22479761
H      0.49193648     0.07390451     3.34679220
H      2.97902320    -0.55554352     2.20485363
      16
Molecule      10623 -1546.78574073   CC1OC1(CN)C#N
C      0.03481251     1.50595923    -0.15020600
C      0.03634596     0.01885436     0.08984166
O      1.28814549    -0.67127657     0.06510731
C      0.56162815    -0.65322658     1.30500087
C      1.23531558     0.06278364     2.46005617
N      2.34010349    -0.75877554     2.94385697
C     -0.04244205    -1.93164375     1.65932435
N     -0.56686063    -2.92231782     1.93973167
H      0.86573371     2.00726294     0.34763866
H      0.11629514     1.69999855    -1.22454001
H     -0.90602592     1.94434588     0.19797349
H     -0.75790374    -0.52120866    -0.42790144
H      1.52211103     1.07028836     2.12789123
H      0.50623677     0.17830790     3.27024335
H      3.07306984    -0.79521540     2.24220493
H      2.74418094    -0.35300819     3.78054551
      16
Molecule      10624 -1565.77166722   CC1OC1(CO)C#C
C      0.06504231     1.48053790    -0.15136212
C      0.09087417    -0.00344082     0.11153657
O      1.35677093    -0.66292911     0.13947266
C      0.56602976    -0.66082552     1.35663129
C      1.22639157     0.09732915     2.49727272
O      2.39643475    -0.56453013     2.93170525
C     -0.00216062    -1.93975802     1.71683413
C     -0.49798233    -2.98603704     2.03875956
H      0.85758660     2.01142297     0.37770212
H      0.19505912     1.66268427    -1.22330107
H     -0.90193317     1.90111523     0.14371243
H     -0.66994301    -0.56505697    -0.43374239
H      1.43971692     1.12673968     2.18310873
H      0.55050840     0.13533258     3.35676408
H      2.95554178    -0.67880081     2.15425926
H     -0.92406669    -3.91723536     2.32056897
      15
Molecule      10625 -1481.72179393   CC1OC1(CO)C#N
C      0.05725070     1.49581849    -0.16694912
C      0.05557016     0.01417061     0.10277614
O      1.30809423    -0.67527527     0.12254982
C      0.55005576    -0.63190234     1.34510748
C      1.22445075     0.10259505     2.49140202
O      2.31973011    -0.63427830     2.98757133
C     -0.04800458    -1.90579292     1.71881938
N     -0.55107486    -2.89874923     2.02862396
H      0.87377211     2.01073703     0.34059693
H      0.16532466     1.66719352    -1.24264437
H     -0.89337927     1.93765999     0.14820357
H     -0.72504323    -0.53872605    -0.42192066
H      1.52211344     1.10303858     2.15469474
H      0.52157735     0.21531784     3.32250866
H      2.93939037    -0.75822167     2.25921069
      20
Molecule      10626 -1940.99283675   CCC1(CC1C)C#C
C     -0.35319417     1.53628299     0.13549875
C      0.16751625     0.11097394    -0.07749665
C      0.80684562    -0.48438188     1.17597221
C     -0.09650245    -1.10670868     2.23836673
C      0.80395960    -1.99521099     1.42825906
C      0.26074854    -2.99948206     0.43594077
C      1.97022552     0.22440834     1.64513488
C      2.94771545     0.81988447     2.01828366
H      0.45509297     2.20444176     0.44614507
H     -0.78905380     1.93354075    -0.78626942
H     -1.12428900     1.56108696     0.91274093
H     -0.65647845    -0.53235467    -0.40074552
H      0.90514070     0.10568092    -0.88905247
H      0.13740201    -0.92436319     3.28053612
H     -1.15828621    -1.12440892     2.00986116
H      1.69309214    -2.33785539     1.94981976
H     -0.67201230    -2.66678424    -0.02662338
H      0.98025687    -3.20137163    -0.36499404
H      0.05108785    -3.94917253     0.94060662
H      3.80878116     1.34275522     2.35312873
      19
Molecule      10627 -1859.65254934   CCC1(CC1C)C#N
C      0.23855274     1.56158155     0.19896529
C     -0.14549597     0.10793627    -0.09853659
C      0.63170033    -0.48849432    -1.26969273
C      2.02160119    -1.07605174    -1.04026334
C      0.88932233    -1.99323715    -1.39822332
C      0.32598309    -3.00023524    -0.42049646
C      0.43304148     0.20606786    -2.51935529
N      0.25906692     0.76650735    -3.51721473
H      1.30067463     1.64495932     0.45126221
H      0.04841691     2.20499307    -0.66525503
H     -0.34122140     1.94849167     1.04194035
H      0.03207059    -0.50625543     0.78886526
H     -1.21879703     0.04425695    -0.31304010
H      2.79365558    -0.87586598    -1.77351197
H      2.36393029    -1.07446444    -0.00997852
H      0.89290427    -2.34025739    -2.42750133
H      0.39908473    -2.66107258     0.61572196
H     -0.72576453    -3.21847849    -0.63254527
H      0.88253372    -3.94048947    -0.49492874
      18
Molecule      10628 -1753.26522147   CCC1(CC1O)C#C
C     -0.38035034     1.48393250     0.08117167
C      0.22557723     0.09064667    -0.10864430
C      0.83620534    -0.47559504     1.17169482
C     -0.10510562    -1.10347188     2.20693393
C      0.81096990    -1.97760447     1.40004949
O      0.29812439    -2.76433910     0.36763680
C      1.98545707     0.22999693     1.67523910
C      2.94709277     0.82774314     2.08309731
H      0.37203625     2.19502855     0.43545235
H     -0.78687633     1.86186399    -0.86189959
H     -1.19327063     1.46561014     0.81498338
H     -0.53006715    -0.61282888    -0.46733455
H      1.00600926     0.12657570    -0.87745822
H      0.10663869    -0.94858907     3.25826218
H     -1.15676294    -1.11442518     1.93896806
H      1.68027484    -2.39566154     1.90553825
H     -0.22884715    -3.46646786     0.76333569
H      3.79642320     1.35301085     2.44325378
      17
Molecule      10629 -1671.39343354   CCC1(CC1O)C#N
C      0.05891752     1.51403278    -0.34967714
C     -0.01659256     0.09660133     0.22510342
C     -1.41123261    -0.51575697     0.12866906
C     -1.86768114    -1.13208128    -1.19742516
C     -1.57064804    -2.02027889    -0.02460383
O     -0.39508133    -2.76498959     0.01086624
C     -2.42552923     0.14726017     0.91093300
N     -3.23247608     0.68550220     1.54212125
H      1.07271129     1.91329448    -0.25345945
H     -0.20945637     1.52669580    -1.41124488
H     -0.62093485     2.19239194     0.17512049
H      0.67660946    -0.57011158    -0.29326374
H      0.28911170     0.10274380     1.27742995
H     -2.89720391    -0.99580730    -1.50632446
H     -1.13244278    -1.10508157    -1.99457665
H     -2.41774787    -2.46728582     0.49361051
H     -0.47769817    -3.48637982    -0.62194629
      19
Molecule      10630 -1809.18761033   CCC1(CN1C)C#C
C      0.04066665     1.46794881    -0.21142815
C     -0.22385564    -0.00080938     0.13789407
C      0.65888713    -0.53407546     1.26566958
C      0.99732430    -1.99976866     1.29604929
N      2.03644939    -1.02269750     1.03510024
C      2.62336655    -0.98039973    -0.29550441
C      0.48858224     0.15744429     2.52517471
C      0.30634275     0.73522493     3.56402476
H      1.05820016     1.61390279    -0.58707461
H     -0.65443640     1.81229278    -0.98301281
H     -0.08465651     2.10475788     0.66877706
H     -1.26682628    -0.11989924     0.45426609
H     -0.10240182    -0.62885009    -0.74957469
H      1.05898017    -2.52785550     2.24359879
H      0.62509708    -2.59365823     0.46025730
H      1.93347284    -1.22566446    -1.11708854
H      3.04205851     0.01389184    -0.47746153
H      3.44574809    -1.70260749    -0.32535964
H      0.16389327     1.24171706     4.48627041
      18
Molecule      10631 -1726.90856875   CCC1(CN1C)C#N
C     -0.21171598     1.47366598     0.06589222
C      0.23803353     0.00979636     0.13274133
C      0.76834828    -0.53125036    -1.19231400
C      0.67653416    -2.00058860    -1.49883088
N     -0.09243247    -1.04615171    -2.27072785
C     -1.54126189    -1.03048910    -2.12626496
C      1.92792667     0.19092835    -1.69003766
N      2.86058843     0.77309458    -2.04795678
H      0.60692879     2.12078193    -0.26240738
H     -1.04408698     1.60646151    -0.63173047
H     -0.54010313     1.81804379     1.05058093
H      1.03639101    -0.09753420     0.87634938
H     -0.58282818    -0.62687362     0.47445691
H      1.48299684    -2.50702448    -2.02139064
H      0.15911054    -2.60181304    -0.75081545
H     -1.90849895    -1.28449303    -1.12108644
H     -1.92186134    -0.04249320    -2.40008552
H     -1.95522803    -1.75962998    -2.82917264
      19
Molecule      10632 -1818.86819891   CCC1(NC1C)C#C
C     -0.37864959     1.51295288     0.16604050
C      0.21733235     0.13169236    -0.12323706
C      0.86406561    -0.49223991     1.10683123
N     -0.07888818    -1.06132952     2.10752036
C      0.82752298    -1.96912961     1.39531001
C      0.21470550    -3.00506252     0.48412825
C      2.01221687     0.21939260     1.61754661
C      2.96018691     0.82663685     2.04363388
H      0.39145707     2.21089099     0.50803678
H     -0.84268747     1.93229642    -0.73154406
H     -1.14349169     1.44187994     0.94528780
H     -0.56910193    -0.53647136    -0.48261300
H      0.97025493     0.20208682    -0.91722681
H      0.26197398    -0.87563022     3.04719422
H      1.69110978    -2.32796738     1.95333857
H     -0.69043105    -2.63413071     0.00044173
H      0.92597774    -3.31644734    -0.28812700
H     -0.06127524    -3.89240691     1.06417436
H      3.79972254     1.35774101     2.41867609
      18
Molecule      10633 -1736.26787248   CCC1(NC1C)C#N
C      0.29014740     1.53763553     0.20401253
C     -0.21490746     0.12964840    -0.12805101
C      0.54016162    -0.50056097    -1.28903302
N      1.89311063    -1.02766213    -0.99345352
C      0.84895679    -1.97065745    -1.40297229
C      0.39610289    -3.00506294    -0.40210011
C      0.37530787     0.18741960    -2.55432656
N      0.24970044     0.74842276    -3.55882825
H      1.35256014     1.51088824     0.46369088
H      0.16322729     2.21688130    -0.64477641
H     -0.25903168     1.95408403     1.05301956
H     -0.10073722    -0.51771681     0.74432189
H     -1.28269138     0.15481502    -0.37506628
H      2.53489018    -0.82995901    -1.75683517
H      0.89848054    -2.33525560    -2.42788537
H      0.42101324    -2.61879127     0.61806421
H     -0.61917485    -3.34641673    -0.62795404
H      1.06113503    -3.87388074    -0.44451084
      18
Molecule      10634 -1755.38557597   CCC1(OC1C)C#C
C      0.36583127     1.45055461     0.31829488
C     -0.27677203     0.14602292    -0.16715387
C      0.49023896    -0.47736464    -1.32260044
O      1.77165528    -1.05635033    -0.98827520
C      0.74488054    -1.93617351    -1.44672383
C      0.24322560    -2.99482254    -0.49925085
C      0.48073074     0.30112731    -2.54457691
C      0.44450834     0.95736892    -3.55145149
H      1.38862361     1.26870896     0.66094709
H      0.40400332     2.19278512    -0.48422155
H     -0.20393585     1.87574084     1.14945861
H     -0.32639091    -0.56821372     0.65822581
H     -1.30557304     0.33087527    -0.49819074
H      0.90815246    -2.29193774    -2.46606172
H      0.10834269    -2.61386364     0.51409922
H     -0.70881676    -3.40329977    -0.85444062
H      0.96405344    -3.81816522    -0.45537404
H      0.42314481     1.53318764    -4.44363346
      17
Molecule      10635 -1671.97262478   CCC1(OC1C)C#N
C     -0.43850707     1.46009027     0.20287905
C      0.28831447     0.15731704    -0.15235944
C      0.91321090    -0.50162618     1.06419614
O      0.02137677    -1.09647030     2.01760228
C      0.92419468    -1.96398775     1.32663693
C      0.34529459    -3.00483755     0.40557993
C      1.99130313     0.27220944     1.67068787
N      2.85549645     0.89492302     2.11971373
H      0.24973164     2.19357300     0.63355990
H     -0.88877278     1.90249405    -0.68969342
H     -1.23297212     1.27066662     0.93028235
H     -0.41023328    -0.54646373    -0.61013684
H      1.08101282     0.35017122    -0.88478800
H      1.74063700    -2.32111010     1.95652019
H     -0.48631459    -2.61797051    -0.18489756
H      1.11788058    -3.38308705    -0.27163425
H     -0.02414009    -3.84886895     0.99678168
      17
Molecule      10636 -1603.07208508   CN1CC1(CN)C#N
C     -0.20541892     1.46566841     0.09227651
N      0.03536759     0.02730764     0.09002483
C      1.36433485    -0.46760334    -0.19959234
C      0.79777301    -0.57613667     1.18820019
C      1.39900153     0.23577716     2.32922801
N      0.35195735     0.63494552     3.27137699
C      0.27006804    -1.85665459     1.62896297
N     -0.12376692    -2.86907856     2.02558139
H      0.68896767     2.07329689     0.29417013
H     -0.58707930     1.74408761    -0.89433268
H     -0.95914603     1.69853364     0.84683505
H      1.42781358    -1.34559181    -0.83599240
H      2.17326833     0.25338619    -0.32220148
H      2.21187521    -0.36370457     2.77219314
H      1.86014202     1.13968174     1.92208557
H     -0.05899404    -0.19182059     3.69761749
H      0.75918187     1.17421011     4.02903712
      17
Molecule      10637 -1621.63946276   CN1CC1(CO)C#C
C     -0.20017886     1.46567810     0.04943077
N      0.03835985     0.02837688     0.08686520
C      1.37158174    -0.46658918    -0.18961697
C      0.80882485    -0.54917904     1.20157322
C      1.40734529     0.32022461     2.30267812
O      0.44098200     0.70859997     3.26041578
C      0.29100226    -1.79990899     1.71081006
C     -0.11842759    -2.81645819     2.20752599
H      0.69334766     2.08264756     0.22750080
H     -0.59006218     1.72028529    -0.94092002
H     -0.95163015     1.72394282     0.79965345
H      1.44019736    -1.36136238    -0.80187265
H      2.17194816     0.25904054    -0.34195261
H      2.23983849    -0.23105901     2.76604387
H      1.81604709     1.24334885     1.88614821
H      0.02986858    -0.09883750     3.59224683
H     -0.48781737    -3.72604095     2.61284166
      16
Molecule      10638 -1538.52269604   CN1CC1(CO)C#N
C     -0.20334081     1.46214254     0.04611419
N      0.03514720     0.02348959     0.09403749
C      1.36258819    -0.48378888    -0.17793760
C      0.79796081    -0.53934844     1.21376002
C      1.39497676     0.32254775     2.32241976
O      0.41904654     0.76504537     3.24300175
C      0.26152379    -1.78957974     1.72237767
N     -0.14037505    -2.76697171     2.19219485
H      0.69257874     2.07636795     0.21690974
H     -0.59546109     1.70542370    -0.94538053
H     -0.95257054     1.72452328     0.79632418
H      1.42525443    -1.38665803    -0.77830136
H      2.17234068     0.23093130    -0.32942412
H      2.19820351    -0.24504276     2.81479592
H      1.84340312     1.22107630     1.89373730
H      0.06457199    -0.00593412     3.70097956
      18
Molecule      10639 -1729.74679408   CNC1(CC1C)C#N
C      0.30401395     1.37081226     0.30843811
N     -0.22828417     0.13667853    -0.25720205
C      0.57757784    -0.46846394    -1.27748612
C      1.97747230    -1.03887923    -1.00055527
C      0.83434287    -1.97023500    -1.28907456
C      0.26288940    -2.88015727    -0.22396074
C      0.40537599     0.15462150    -2.57623390
N      0.28697722     0.65811493    -3.61104959
H      1.30544523     1.26526569     0.75802029
H      0.36802356     2.13137823    -0.47628831
H     -0.38476683     1.73849531     1.07346184
H     -0.47475944    -0.53050805     0.45994824
H      2.75263472    -0.90108545    -1.74527854
H      2.31198188    -0.96043625     0.02907490
H      0.82644312    -2.40357196    -2.28464675
H      0.36698314    -2.45965897     0.78104722
H     -0.79670005    -3.09164763    -0.40101190
H      0.79912098    -3.83458694    -0.22518127
      17
Molecule      10640 -1609.81028176   CNC1(CC1N)C#N
C     -0.39750476     1.32877813     0.04959699
N      0.32952338     0.07057200    -0.07051766
C      0.80294537    -0.47625786     1.16364078
C     -0.16315602    -1.02509271     2.22473747
C      0.64165549    -1.98022164     1.39389393
N     -0.04381938    -2.70619085     0.35968820
C      2.02327757     0.12419795     1.65839300
N      2.99077667     0.60479062     2.07241275
H      0.27326435     2.10690426     0.42811194
H     -0.73961858     1.63702131    -0.94187274
H     -1.27117660     1.28151974     0.72175457
H     -0.22235935    -0.64524254    -0.53287364
H      0.08538552    -0.91473474     3.27363203
H     -1.21496551    -0.92283636     1.98031826
H      1.48320940    -2.45888524     1.89302326
H      0.61481865    -3.18752834    -0.24366248
H     -0.66273734    -3.40394446     0.75886805
      16
Molecule      10641 -1543.34134125   CNC1(CC1O)C#N
C      0.13619256     1.30052369    -0.32361264
N     -0.11693092     0.02570844     0.34147813
C     -1.42421397    -0.51856729     0.12949989
C     -1.84771719    -1.06952671    -1.24866919
C     -1.52335440    -2.02106908    -0.14978096
O     -0.33067135    -2.73027301    -0.27251928
C     -2.46582499     0.06542825     0.94253067
N     -3.31679434     0.52380521     1.57868692
H      1.16552788     1.60797034    -0.12166035
H     -0.01471006     1.27396838    -1.41552183
H     -0.52897672     2.06549775     0.08913270
H      0.56556769    -0.67469411     0.07288618
H     -2.87983451    -0.97396443    -1.56439618
H     -1.10497609    -0.95869115    -2.03116245
H     -2.34223274    -2.55594858     0.32566098
H     -0.09068640    -3.06824380     0.59820508
      18
Molecule      10642 -1747.69607493   COC1(CC1C)C#C
C      0.04938796     1.30630843    -0.28953252
O     -0.05218999    -0.00159897     0.24829761
C     -1.32216378    -0.57154702     0.11816501
C     -1.67333800    -1.19986688    -1.22604882
C     -1.33807438    -2.07896145    -0.04678692
C     -0.04955597    -2.86822142    -0.00217884
C     -2.36619957     0.05986254     0.88740248
C     -3.22857478     0.60047933     1.52915227
H      1.08247166     1.62685245    -0.13910570
H     -0.18128685     1.31833345    -1.36419228
H     -0.62505076     2.00442612     0.22264003
H     -2.69785156    -1.14020805    -1.57412627
H     -0.91503756    -1.09638677    -1.99561991
H     -2.18710583    -2.56142829     0.42835537
H      0.77604434    -2.29522183    -0.42831648
H      0.21843663    -3.12469718     1.02785280
H     -0.15386471    -3.80127514    -0.56627662
H     -3.98976135     1.06985220     2.10171927
      17
Molecule      10643 -1664.95330386   COC1(CC1C)C#N
C     -0.29579331     1.30921309     0.10956491
O      0.25047976     0.00841386    -0.07291925
C      0.76655713    -0.55921369     1.08516590
C     -0.19277809    -1.20503825     2.07714373
C      0.67323226    -2.06863654     1.19701434
C      0.08559756    -2.87325321     0.06012873
C      1.94990518     0.09641140     1.60707582
N      2.88784719     0.63526648     2.01750412
H      0.47064322     2.02152291     0.44027887
H     -0.68213233     1.62106656    -0.86224995
H     -1.11349400     1.29980007     0.84249463
H      0.02576584    -1.13133443     3.13593992
H     -1.24168435    -1.11949635     1.81264229
H      1.52441260    -2.52729635     1.69142405
H     -0.71418856    -2.32350460    -0.43923902
H      0.84898584    -3.10867038    -0.68772310
H     -0.32209273    -3.81671112     0.43711328
      16
Molecule      10644 -1540.33619841   COC1(CC1N)C#N
C      0.07437171     1.24472962    -0.27285089
O     -0.07063917    -0.07001873     0.25394412
C     -1.34202567    -0.61176694     0.10162623
C     -1.71826135    -1.20112396    -1.25453362
C     -1.38264547    -2.11288698    -0.08921256
N     -0.14926922    -2.83359662     0.03926080
C     -2.37443053     0.02625774     0.89312760
N     -3.19366887     0.55488385     1.51550972
H      1.11406326     1.53078172    -0.10611768
H     -0.14615875     1.26939216    -1.34799200
H     -0.58453354     1.95314326     0.24392302
H     -2.74679295    -1.11785107    -1.58709791
H     -0.96289428    -1.07956660    -2.02385299
H     -2.23205809    -2.60725850     0.37460765
H     -0.05634870    -3.52188425    -0.70049481
H      0.63345965    -2.19156897    -0.02725619
      16
Molecule      10645 -1559.65093986   COC1(CC1O)C#C
C      0.18750189     1.15548972     0.29590512
O     -0.16719299    -0.12880624    -0.19721752
C      0.61732535    -0.57853651    -1.26838545
C      1.97705875    -1.18605092    -0.91067725
C      0.80720325    -2.08466377    -1.21649070
O      0.16607108    -2.78768070    -0.20826754
C      0.43725785     0.10871460    -2.51678997
C      0.29145381     0.69096171    -3.55960651
H      1.22239478     1.17137073     0.66272219
H      0.07367299     1.91929338    -0.48255936
H     -0.49392457     1.37327603     1.12055942
H      2.78081521    -1.09640310    -1.63246364
H      2.26683777    -1.10530215     0.13170845
H      0.80550910    -2.61886787    -2.16087988
H     -0.27539448    -2.12811227     0.34497085
H      0.15422796     1.19638245    -4.48350835
      15
Molecule      10646 -1476.02463546   COC1(CC1O)C#N
C      0.12550402     1.16470212    -0.30395188
O     -0.08813444    -0.12751913     0.25909972
C     -1.38071616    -0.62319038     0.10837277
C     -1.75613079    -1.23109715    -1.24473332
C     -1.40148884    -2.13115295    -0.09225693
O     -0.19267589    -2.80058096    -0.04648194
C     -2.39404989     0.02780364     0.90425472
N     -3.20632863     0.55766389     1.53534485
H      1.17661228     1.40450561    -0.13668355
H     -0.08696222     1.16820989    -1.38032239
H     -0.50275732     1.91501204     0.19020431
H     -2.78960017    -1.16619031    -1.56533349
H     -1.01154780    -1.11183365    -2.02457402
H     -2.20288986    -2.68601437     0.38430631
H      0.49752773    -2.13001590     0.05203487
      16
Molecule      10647 -1547.26704049   NC1CC1(CO)C#N
N     -0.27493890     1.37613152     0.12511309
C     -0.16000687    -0.05451501     0.08470652
C     -0.68613014    -0.99174357     1.14344265
C     -1.40930274    -0.87680589    -0.20249346
C     -2.77721688    -0.17685493    -0.29669997
O     -3.06666760     0.65772492     0.81240667
C     -1.27777034    -1.97631851    -1.12051254
N     -1.19176777    -2.85775743    -1.86598583
H     -1.10383757     1.65206988     0.64318520
H      0.53260399     1.77544531     0.59266980
H      0.73419398    -0.38437065    -0.43544204
H     -0.16005116    -1.91604347     1.35280243
H     -1.19120581    -0.54210354     1.99110797
H     -2.78058067     0.47669469    -1.17388426
H     -3.55855537    -0.93366549    -0.43864607
H     -3.33671378     0.09983739     1.54860811
      16
Molecule      10648 -1566.33140567   OCC1(CC1O)C#C
O      0.77090278    -0.13099413    -0.66241143
C     -0.17772726     0.28963494     0.31819802
C     -1.55178591    -0.37569570     0.17417230
C     -2.02616748    -0.83609727    -1.21212023
C     -1.60509790    -1.85927700    -0.19739580
O     -0.44951142    -2.61281547    -0.32841521
C     -2.52593602     0.13589632     1.09388593
C     -3.32166032     0.57984241     1.88057791
H      0.58227416     0.33228402    -1.48431727
H      0.25334681     0.01380432     1.28514836
H     -0.29283697     1.38042990     0.30372172
H     -3.07737963    -0.71692455    -1.44724590
H     -1.35180915    -0.66739389    -2.04570559
H     -2.38835619    -2.44241543     0.27469043
H      0.25481857    -2.01814482    -0.62760572
H     -4.03005628     0.96128362     2.57339285
      15
Molecule      10649 -1483.72543166   OCC1(CC1O)C#N
O      0.72999701    -0.09095599    -0.69713515
C     -0.17781223     0.28394422     0.33438256
C     -1.54743830    -0.39673412     0.20238926
C     -2.05716724    -0.83772173    -1.17656404
C     -1.59591996    -1.87725066    -0.20110768
O     -0.43167986    -2.60250461    -0.36414893
C     -2.51227355     0.07420096     1.15542074
N     -3.27764612     0.45988907     1.93397933
H      0.54720374     0.44117320    -1.47765715
H      0.28760014    -0.02813623     1.27387705
H     -0.30419364     1.37247798     0.36906482
H     -3.11629575    -0.73097028    -1.37943905
H     -1.40735731    -0.62671746    -2.01900913
H     -2.35844841    -2.48031408     0.27970118
H      0.24886658    -2.00284317    -0.70557464
      18
Molecule      10650 -1730.41007159   CC1CC1(CO)C=O
C     -0.09478415     1.36510626    -0.17070396
C      0.18358813    -0.10705284     0.03648061
C      1.56408297    -0.66710800     0.02724180
C      0.77439278    -0.66647917     1.33808587
C      1.21711353     0.21826760     2.48258642
O      2.24187815    -0.39446970     3.25453138
C      0.22091211    -1.98885390     1.75148677
O     -0.08777332    -2.87044191     0.98348255
H      0.71957565     1.99906731     0.18962663
H     -0.21894493     1.57097731    -1.23937659
H     -1.01494222     1.67604285     0.33493167
H     -0.56900667    -0.77243244    -0.37820515
H      1.72529267    -1.63546937    -0.43311745
H      2.39524020     0.02975723    -0.03927696
H      1.52902734     1.20505478     2.11459041
H      0.38996175     0.38185700     3.18319655
H      2.96552529    -0.60902875     2.65581245
H      0.09631387    -2.11565836     2.84815636
      17
Molecule      10651 -1609.34717977   CC1NC1(CO)C=O
C      0.00161670     1.38877936    -0.18561202
C      0.16423104    -0.08550359     0.09133202
N      1.51230266    -0.63577339     0.15245580
C      0.69808666    -0.65038342     1.38721944
C      1.22759357     0.18301056     2.53109326
O      2.42653619    -0.37711537     3.03895039
C      0.14094068    -1.98750923     1.75946599
O      0.06404081    -2.91235988     0.98458943
H      0.82892442     1.97110915     0.22379415
H     -0.01808625     1.55689065    -1.26771005
H     -0.93869686     1.76602114     0.22915351
H     -0.58594297    -0.72125282    -0.37757030
H      1.50310528    -1.58592137    -0.22177107
H      1.36845184     1.22526061     2.21944292
H      0.51206951     0.18099131     3.36178796
H      3.02837989    -0.44468150     2.28763757
H     -0.20786762    -2.08318438     2.80894191
      16
Molecule      10652 -1541.35276375   CC1OC1(CO)C=O
C     -0.05405049     1.34804090    -0.17726020
C      0.22983160    -0.10925189     0.07923237
O      1.58467913    -0.52617311     0.18744169
C      0.75120897    -0.66998666     1.35446060
C      1.17701075     0.15114535     2.54761671
O      2.35858144    -0.39093561     3.11595668
C      0.37941626    -2.10237989     1.66402353
O      0.26501327    -2.95621513     0.82432674
H      0.60152968     2.00550197     0.39596233
H      0.09383695     1.56614363    -1.24005257
H     -1.09510361     1.58191748     0.06840255
H     -0.37796227    -0.80738984    -0.49894194
H      1.30504558     1.20430869     2.27139299
H      0.41198273     0.10150895     3.33078479
H      3.02855891    -0.39129775     2.42230817
H      0.19080815    -2.30973059     2.73922473
      20
Molecule      10653 -1919.44855415   CCC1(CC1C)C=O
C      0.30169405     1.51212825     0.31944949
C     -0.20110679     0.13032182    -0.11961441
C      0.59189935    -0.45380538    -1.27548422
C      2.00089413    -1.00490179    -1.05632250
C      0.90367057    -1.95653451    -1.39232600
C      0.37833526    -2.97024267    -0.40030178
C      0.37522524     0.19076590    -2.59534726
O     -0.40958512     1.08121581    -2.81670699
H      1.34777328     1.46921549     0.64174382
H      0.22547061     2.23005332    -0.50047415
H     -0.29154527     1.89082439     1.15744624
H     -0.17433321    -0.55475606     0.73296313
H     -1.24933950     0.20984580    -0.42818305
H      2.76367865    -0.78744727    -1.79738616
H      2.35630493    -0.98085382    -0.03097469
H      0.90878401    -2.32099760    -2.41770265
H      0.46508832    -2.62194955     0.63183830
H     -0.67335188    -3.20953746    -0.58928073
H      0.95141663    -3.90038413    -0.47959044
H      1.00695554    -0.22996308    -3.41507111
      18
Molecule      10654 -1730.64413262   CCC1(CC1O)C=O
C      0.24154369     1.46386935     0.34608901
C     -0.24600871     0.09891915    -0.15417412
C      0.58350845    -0.45306796    -1.29941887
C      1.99086027    -1.00030088    -1.02339335
C      0.89352739    -1.94738226    -1.37144814
O      0.30534465    -2.74733425    -0.39377815
C      0.40195552     0.19107158    -2.62587997
O     -0.35343590     1.10351539    -2.85554814
H      1.27514952     1.41139513     0.70563796
H      0.19513279     2.21002247    -0.45100154
H     -0.38158965     1.81459636     1.17448504
H     -0.24632479    -0.63068949     0.65955045
H     -1.28140596     0.18890815    -0.49995307
H      2.77666820    -0.81427334    -1.74867093
H      2.30323608    -0.95852824     0.01448089
H      0.91007306    -2.38940760    -2.36824291
H      0.94689428    -3.41486947    -0.12914174
H      1.03261236    -0.24512941    -3.43801683
      19
Molecule      10655 -1787.93323710   CCC1(CN1C)C=O
C     -0.34045014     1.45331342     0.10234251
C      0.22677870     0.02782416     0.15934213
C      0.76170178    -0.47620431    -1.16953791
C      0.68265898    -1.94586015    -1.51084496
N     -0.08206585    -0.98656178    -2.26952949
C     -1.53218599    -0.99863166    -2.13506368
C      1.97791766     0.22006038    -1.69886703
O      2.65326177     0.99642086    -1.06970143
H      0.42591279     2.16129805    -0.22108142
H     -1.18680713     1.52489026    -0.58776480
H     -0.69059278     1.76425743     1.09118615
H      1.06031715     0.00277166     0.86971120
H     -0.52804787    -0.66467422     0.54408483
H      1.49367419    -2.44631847    -2.03554676
H      0.16669518    -2.56290347    -0.77487797
H     -1.89653924    -1.24928629    -1.12811764
H     -1.93171829    -0.02063206    -2.41781048
H     -1.93118506    -1.74152452    -2.83273891
H      2.21881816    -0.05968197    -2.74828515
      19
Molecule      10656 -1797.34776167   CCC1(NC1C)C=O
C      0.63179179     1.50750144     0.41873357
C     -0.12542582     0.21789557     0.07693420
C      0.35085393    -0.40241200    -1.22156142
N      1.70713428    -0.97893615    -1.26395439
C      0.58033170    -1.88777830    -1.42016664
C      0.34237761    -2.91988407    -0.34622310
C     -0.08018908     0.28893848    -2.47419554
O      0.49298419     0.17811471    -3.53386802
H      1.70376290     1.30581600     0.49646978
H      0.49023580     2.27454089    -0.35106546
H      0.28846318     1.92481790     1.36981558
H     -0.01185055    -0.49897851     0.89354968
H     -1.20142067     0.42217000    -0.00703385
H      2.09880036    -0.76560019    -2.18239382
H      0.37789412    -2.23130555    -2.43393025
H      0.64868814    -2.55584237     0.63613288
H     -0.71194984    -3.21263607    -0.30536135
H      0.93117808    -3.81759191    -0.56382156
H     -0.98773069     0.92405800    -2.37753245
      18
Molecule      10657 -1733.08828200   CCC1(OC1C)C=O
C      0.15811278     1.24414942     0.54773092
C     -0.46821114     0.05278543    -0.19002645
C      0.39508343    -0.42622895    -1.33452498
O      1.71439330    -0.93168911    -1.03452353
C      0.77242135    -1.84558632    -1.57993130
C      0.32067917    -3.00119801    -0.72504651
C      0.40573070     0.43128354    -2.56890606
O     -0.40167752     1.29129253    -2.81238940
H      1.14020060     0.97657099     0.94821308
H      0.28138238     2.10006389    -0.12176863
H     -0.47775324     1.55799816     1.38023752
H     -0.65251744    -0.76382698     0.51199786
H     -1.43494778     0.34495797    -0.61341630
H      0.98652366    -2.11777799    -2.61716220
H      0.18087603    -2.70651664     0.31592674
H     -0.61776608    -3.41562158    -1.10771476
H      1.07417081    -3.79507187    -0.75352932
H      1.24862368     0.19426282    -3.25648679
      17
Molecule      10658 -1601.48323111   CN1CC1(CO)C=O
C     -0.28543637     1.38537834     0.03751986
N      0.04602186    -0.03417288     0.09625718
C      1.39121507    -0.45225531    -0.20745764
C      0.88844005    -0.52177213     1.20935630
C      1.47722480     0.37975452     2.28058839
O      0.53944717     0.69099569     3.29228703
C      0.39168825    -1.83785609     1.70815743
O      0.44151225    -2.18161582     2.86719051
H      0.57570366     2.05536693     0.17238859
H     -0.72474179     1.59168873    -0.94298607
H     -1.02412976     1.61167559     0.81007718
H      1.50038663    -1.35456252    -0.80528509
H      2.14536377     0.31297624    -0.39553401
H      2.36814665    -0.11646686     2.69392751
H      1.80641591     1.32884978     1.85033380
H      0.33908989    -0.14563828     3.73094067
H     -0.06069204    -2.48327032     0.92583061
      18
Molecule      10659 -1725.49980999   COC1(CC1C)C=O
C      0.15457824     1.28815523     0.23190543
O     -0.22883763    -0.02782266    -0.15164543
C      0.49199502    -0.55938195    -1.20468371
C      1.88868006    -1.13042232    -0.92844661
C      0.74102459    -2.06387962    -1.15505899
C      0.15017843    -2.87737615    -0.02605727
C      0.26980136     0.02603339    -2.55161622
O     -0.45153959     0.96176662    -2.79312962
H      1.21923848     1.32939364     0.50196936
H     -0.04702053     2.00874450    -0.56583352
H     -0.44453830     1.53901569     1.10980723
H      2.65679409    -1.02800641    -1.68758433
H      2.23245432    -0.99841828     0.09189360
H      0.72139625    -2.55296498    -2.12621650
H      0.12062194    -2.29723065     0.89793639
H     -0.87347941    -3.18597109    -0.25972686
H      0.74587202    -3.78007788     0.14470991
H      0.84781969    -0.48704067    -3.35709973
      16
Molecule      10660 -1537.15096034   COC1(CC1O)C=O
C      0.14458001     1.14881102     0.30171080
O     -0.19439752    -0.15162079    -0.17565077
C      0.54418134    -0.59577421    -1.26143765
C      1.94684058    -1.16664809    -0.98557019
C      0.80160912    -2.10400986    -1.19434709
O      0.22783729    -2.79052898    -0.13970754
C      0.27809526     0.02593234    -2.57815196
O     -0.48306590     0.94245401    -2.76790915
H      1.20530869     1.20335120     0.58042622
H     -0.07805821     1.90689411    -0.45382611
H     -0.46931021     1.32185826     1.18762717
H      2.70173203    -1.06971072    -1.75875376
H      2.30023658    -1.03705383     0.03129626
H      0.76007026    -2.66348090    -2.12463065
H     -0.20112069    -2.12532481     0.41855377
H      0.85817916    -0.43573364    -3.41149121
      16
Molecule      10661 -1543.73227965   OCC1(CC1O)C=O
O      0.10335658     1.35628351    -0.32986509
C      0.06525052     0.03077920     0.15868250
C     -1.34275851    -0.54582737     0.14093245
C     -1.89848588    -1.12880487    -1.16778195
C     -1.55707311    -2.03998494    -0.03898621
O     -0.40092706    -2.81832546    -0.07310815
C     -2.32334416     0.17070639     0.98629488
O     -2.09146104     1.21095015     1.56177134
H     -0.42226904     1.87746358     0.29017166
H      0.71780282    -0.57147445    -0.47607406
H      0.45685454    -0.03098032     1.18486033
H     -2.94287541    -0.96165598    -1.40975903
H     -1.21509736    -1.07701594    -2.00800070
H     -2.38648292    -2.48021006     0.51676887
H     -0.52188974    -3.50524708    -0.73712250
H     -3.32881276    -0.30433470     1.05936363
      16
Molecule      10662 -1643.11785686   CC(=O)C1(CC1)C#C
C     -0.43066899     1.41082009     0.06439663
C      0.12103398     0.00572656    -0.00595282
O      0.63277382    -0.53939603     0.94804622
C      0.01634377    -0.72165444    -1.32968795
C      1.16468428    -1.70825290    -1.60827061
C     -0.15628736    -2.24650778    -1.20793287
C     -0.59239167    -0.05908319    -2.44738443
C     -1.10241364     0.49404755    -3.38669083
H      0.06837417     2.05073293    -0.67092138
H     -1.49390551     1.41368798    -0.19777529
H     -0.28804758     1.80770427     1.06957146
H      1.47570814    -1.79293332    -2.64214265
H      1.95280897    -1.70376270    -0.86476985
H     -0.26592650    -2.60783604    -0.19236648
H     -0.78314428    -2.71329146    -1.95757407
H     -1.55261420     0.98235342    -4.21515397
      15
Molecule      10663 -1560.44724938   CC(=O)C1(CC1)C#N
C     -0.42662575     1.41851026     0.04460076
C      0.11320935     0.01006551    -0.00658478
O      0.59962139    -0.54583956     0.95171072
C      0.03282305    -0.72572373    -1.33045933
C      1.17157692    -1.72364976    -1.60351303
C     -0.16129225    -2.24868663    -1.23091538
C     -0.54826083    -0.05003832    -2.45681698
N     -1.01803648     0.50438022    -3.35766187
H      0.09409740     2.05242372    -0.68138329
H     -1.48485148     1.43092707    -0.23840999
H     -0.30223748     1.81916045     1.05044432
H      1.50125915    -1.80527151    -2.63188385
H      1.94561041    -1.72563852    -0.84545085
H     -0.29755013    -2.60922145    -0.21837510
H     -0.78025129    -2.70404068    -1.99409392
      15
Molecule      10664 -1517.13466330   CC(=O)C1(CN1)C#C
C      0.76077009     1.12034240     0.27028619
C     -0.27944298     0.09421884    -0.10154562
O     -1.29348909    -0.07922440     0.54039781
C     -0.03053351    -0.75614681    -1.33570658
C     -0.25483099    -2.23561331    -1.10279917
N     -1.22186294    -1.46669362    -1.85808659
C      0.94712683    -0.31702539    -2.29353675
C      1.78023360     0.05549367    -3.07620918
H      1.75099927     0.65773729     0.33412922
H      0.82591992     1.88049890    -0.51539987
H      0.49413631     1.58542156     1.21938902
H      0.34714809    -2.93096680    -1.67955543
H     -0.49536141    -2.53269443    -0.08568737
H     -1.98797459    -1.21122172    -1.23142930
H      2.50694235     0.38163465    -3.77870087
      14
Molecule      10665 -1433.28371050   CC(=O)C1(CN1)C#N
C      0.21424371     1.13557335    -0.79045714
C     -0.08185381     0.08927380     0.25095270
O      0.61605073    -0.11030447     1.21968540
C     -1.32709405    -0.76670190     0.07014853
C     -1.10348064    -2.25137243     0.25637213
N     -1.79931195    -1.48786065     1.26900394
C     -2.34049492    -0.30875281    -0.84863984
N     -3.12031531     0.07671455    -1.61019559
H      1.17021161     1.61058833    -0.57107611
H      0.23072569     0.68892838    -1.79041192
H     -0.58310829     1.88692734    -0.80067378
H     -1.71696388    -2.93402997    -0.32310215
H     -0.07532172    -2.55378485     0.43402096
H     -1.13947648    -1.24510890     2.01119428
      14
Molecule      10666 -1447.99190495   CC(=O)C1(CO1)C#C
C     -0.83063138     1.11799766     0.20137105
C      0.35782112     0.24376333    -0.13612111
O      1.35753228     0.19315314     0.53582912
C      0.25418981    -0.58832029    -1.41123607
C     -0.90649606    -1.51007155    -1.55112341
O     -0.87035893    -0.28771672    -2.26175054
C      1.49277853    -0.90953745    -2.07035724
C      2.52669933    -1.16298448    -2.62576867
H     -0.92890400     1.90331022    -0.55557958
H     -1.77063125     0.55951307     0.18908113
H     -0.67186356     1.56506630     1.18295694
H     -0.76775317    -2.41125542    -2.14455448
H     -1.63895425    -1.57653516    -0.74792146
H      3.44402376    -1.38564774    -3.11288351
      13
Molecule      10667 -1362.71023056   CC(=O)C1(CO1)C#N
C     -0.75203769     1.15070076     0.13995224
C      0.36866982     0.16899384    -0.10721123
O      1.33309252     0.04852329     0.60431478
C      0.25115611    -0.69890602    -1.35681168
C     -0.96528814    -1.52917905    -1.56586067
O     -0.75368201    -0.34392027    -2.31120786
C      1.50615177    -1.17387371    -1.90850984
N      2.49709688    -1.55114193    -2.36563237
H     -0.75548471     1.90483226    -0.65427216
H     -1.73401536     0.66932396     0.11400488
H     -0.59530343     1.62851092     1.10698127
H     -0.86033690    -2.46214508    -2.11479595
H     -1.76066459    -1.49361644    -0.82417124
      15
Molecule      10669 -1539.10753487   NC(=O)C1(CC1)C#C
N      0.00011031     1.25338265     0.35837900
C     -0.01222486     0.00667139    -0.17461405
O      0.94834479    -0.49509311    -0.73170381
C     -1.32244568    -0.74731664    -0.03454619
C     -1.62492615    -1.70724929    -1.19114762
C     -1.16460277    -2.26588719     0.10664408
C     -2.41946756    -0.10527862     0.63106910
C     -3.32485625     0.45542547     1.19375269
H      0.84622743     1.79317034     0.29105519
H     -0.81084689     1.63774022     0.81203881
H     -2.66694488    -1.81145169    -1.46730728
H     -0.91003412    -1.67420443    -2.00420595
H     -0.13945001    -2.60996211     0.16879285
H     -1.88184926    -2.76412277     0.74715750
H     -4.13435703     0.93403862     1.68702622
      14
Molecule      10670 -1456.31581805   NC(=O)C1(CC1)C#N
N     -0.00028307     1.25529381     0.37832743
C     -0.00354043     0.00382354    -0.13979902
O      0.96361206    -0.51568011    -0.66412559
C     -1.31794174    -0.75156472    -0.03341924
C     -1.60736791    -1.72415677    -1.18199906
C     -1.18752834    -2.26951744     0.13331921
C     -2.42412737    -0.08765757     0.59500135
N     -3.28305383     0.49364315     1.11030315
H      0.85281849     1.78676540     0.32635901
H     -0.81290769     1.66463220     0.80756906
H     -2.64260640    -1.82084026    -1.48507802
H     -0.87040547    -1.70035042    -1.97528575
H     -0.16600604    -2.61558482     0.23182887
H     -1.92550372    -2.75236903     0.76195084
      14
Molecule      10671 -1413.44939121   NC(=O)C1(CN1)C#C
N      0.18345103     0.96351044    -0.76831362
C     -0.02955742     0.02023514     0.17664181
O      0.72438185    -0.19249391     1.11149141
C     -1.29684172    -0.80734444     0.01066539
C     -1.10237319    -2.27731318     0.27819090
N     -1.77437409    -1.44398426     1.25996130
C     -2.29043430    -0.35722382    -0.92656351
C     -3.08358979     0.03940672    -1.73980242
H      0.99064674     1.55792193    -0.68070945
H     -0.50393043     1.14947851    -1.47909719
H     -1.73792332    -2.97884740    -0.25302673
H     -0.08268782    -2.59558575     0.47343429
H     -1.09075870    -1.18377264     1.97385568
H     -3.80762892     0.37588810    -2.44039761
      13
Molecule      10672 -1329.55576777   NC(=O)C1(CN1)C#N
N      0.17371556     0.98527606    -0.75815516
C     -0.02641881     0.02509258     0.17010112
O      0.73502572    -0.21540647     1.08961268
C     -1.29918909    -0.79962807     0.01975591
C     -1.12770738    -2.27705867     0.25565783
N     -1.77791557    -1.44929609     1.25436889
C     -2.30091095    -0.31904566    -0.89964031
N     -3.04042208     0.10827098    -1.67986720
H      0.99189697     1.56611847    -0.67526337
H     -0.50660989     1.19068195    -1.47102918
H     -1.77715761    -2.96164374    -0.28036128
H     -0.10759648    -2.60532534     0.43027369
H     -1.09158734    -1.20491997     1.97143824
      13
Molecule      10673 -1344.69380620   NC(=O)C1(CO1)C#C
N      0.27348741     0.77673660     0.91977329
C     -0.04582398     0.13197499    -0.23363376
O      0.62436923     0.12998415    -1.24261750
C     -1.34551001    -0.66745819    -0.13505083
C     -1.42174431    -1.73566306     0.89239463
O     -2.09066862    -0.49555510     1.09039954
C     -2.11283536    -0.77728275    -1.34635770
C     -2.76430308    -0.86074067    -2.35133394
H      1.07921934     1.38003639     0.91577824
H     -0.42243484     0.87094858     1.64137607
H     -2.06719472    -2.59037793     0.70397841
H     -0.55648064    -1.91210574     1.52842922
H     -3.33294671    -0.93167338    -3.24568657
      12
Molecule      10674 -1259.29729758   NC(=O)C1(CO1)C#N
N      0.22799112     0.81779422     0.88345894
C     -0.04210128     0.10626286    -0.23991418
O      0.64390443     0.06007904    -1.23572938
C     -1.31919096    -0.72385194    -0.12998427
C     -1.42480563    -1.75246157     0.93313860
O     -2.13473000    -0.52168387     1.03041133
C     -2.03140209    -0.92934831    -1.37543028
N     -2.62352969    -1.09719645    -2.35227394
H      1.01931671     1.44057043     0.86826857
H     -0.48874382     0.93971151     1.58048069
H     -2.03692645    -2.63216243     0.75092140
H     -0.58816680    -1.87079037     1.61785671
      16
Molecule      10675 -1619.21727621   CC(=O)C1(CC1)C=O
C     -0.23146603     1.46417650     0.12560257
C      0.30098532     0.06021371    -0.02555367
O      0.88186515    -0.50011952     0.88158383
C      0.10974059    -0.67231613    -1.33598751
C      1.23679763    -1.66727175    -1.69255936
C     -0.04287830    -2.20433394    -1.20550841
C     -0.58284452    -0.08694347    -2.51009461
O     -1.07526201     1.01159661    -2.59182032
H      0.20448234     2.12488577    -0.62902371
H     -1.31017687     1.48846022    -0.05281651
H      0.00197260     1.81840162     1.13037527
H      1.48564268    -1.76094226    -2.74401579
H      2.07212853    -1.64253468    -1.00377044
H     -0.09100211    -2.55028828    -0.18040824
H     -0.71717076    -2.68548985    -1.90555555
H     -0.61880020    -0.78787159    -3.37811172
      15
Molecule      10676 -1494.29331863   CC(=O)C1(CN1)C=O
C      0.82423889     1.01422993     0.43995840
C     -0.25682221     0.08852404    -0.05041779
O     -1.30856630    -0.05749404     0.53904859
C     -0.02760614    -0.71522810    -1.31578049
C     -0.21772458    -2.21126431    -1.13260486
N     -1.20767851    -1.44024514    -1.83926568
C      0.92570680    -0.30340217    -2.38913834
O      1.76417489     0.55852061    -2.30424422
H      1.76974672     0.47367729     0.55092565
H      1.01612780     1.79361503    -0.30231641
H      0.51767918     1.44909339     1.39181984
H      0.37830218    -2.89037259    -1.73716914
H     -0.41697286    -2.53456028    -0.11440477
H     -1.97162925    -1.21349127    -1.19929975
H      0.78337766    -0.89513239    -3.31923566
      14
Molecule      10677 -1423.99406032   CC(=O)C1(CO1)C=O
C      0.10806377     1.37164984    -0.37917658
C     -0.10223401     0.11385980     0.42372694
O      0.65011948    -0.23895462     1.29978023
C     -1.32230212    -0.76309833     0.12171599
C     -1.17085386    -2.22046966     0.41117806
O     -1.89064791    -1.39265314     1.28546952
C     -2.36820246    -0.42791701    -0.89790134
O     -2.24444530     0.35175635    -1.80719207
H      1.02521857     1.85497702    -0.04130325
H      0.15606703     1.14428468    -1.44741143
H     -0.74444883     2.04827117    -0.25793689
H     -1.75633183    -2.94080314    -0.15986451
H     -0.19151746    -2.53837212     0.76174668
H     -3.30674637    -1.00001326    -0.72838853
      15
Molecule      10678 -1518.50702651   NC(=O)C1(CC1)C=O
N      0.10829289     1.22353886     0.42160464
C      0.03714851     0.00394815    -0.15530192
O      0.95305630    -0.51053126    -0.77715734
C     -1.28283420    -0.72563387     0.01021212
C     -1.66189023    -1.64414028    -1.16763825
C     -1.16488642    -2.26096833     0.07502148
C     -2.43020044    -0.16128625     0.74988665
O     -2.48051736     0.91532444     1.30579584
H      0.96964809     1.73663781     0.33256041
H     -0.68538095     1.59676309     0.92506252
H     -2.71568297    -1.71778450    -1.41286322
H     -0.97891339    -1.57429403    -2.00503088
H     -0.14125750    -2.61382184     0.08947437
H     -1.86063938    -2.77886975     0.72596144
H     -3.31565808    -0.83507658     0.76864017
      14
Molecule      10679 -1393.51027783   NC(=O)C1(CN1)C=O
N      0.32859065     0.88598403    -0.80586372
C      0.03270333     0.00514955     0.17103735
O      0.73470143    -0.21261124     1.14695879
C     -1.26851268    -0.76007387     0.00041108
C     -1.15291094    -2.24763194     0.26556305
N     -1.79165017    -1.39106676     1.23438796
C     -2.33463110    -0.34173655    -0.94785444
O     -2.20791823     0.45647145    -1.85017348
H      1.15860549     1.44690718    -0.70399243
H     -0.34835799     1.07351728    -1.53414859
H     -1.80770080    -2.93021217    -0.26964247
H     -0.14217791    -2.59823918     0.45281978
H     -1.10990463    -1.15895497     1.95994726
H     -3.30148373    -0.85128091    -0.76030355
      13
Molecule      10680 -1322.89349973   NC(=O)C1(CO1)C=O
N      0.18880261     1.07031815    -0.62751402
C      0.02315593     0.03459483     0.22472153
O      0.80078388    -0.27707102     1.10350763
C     -1.25189851    -0.78246520     0.00323975
C     -1.16532735    -2.22879116     0.35300682
O     -1.82410769    -1.32532084     1.20428400
C     -2.31304116    -0.42180361    -0.98718870
O     -2.22096226     0.41089732    -1.85868336
H      1.02848607     1.61998854    -0.54556042
H     -0.48856074     1.25163829    -1.35546105
H     -1.79826156    -2.94817654    -0.16585882
H     -0.19224024    -2.57128413     0.69694612
H     -3.24385153    -1.00704814    -0.83826849
      20
Molecule      10681 -1941.17544200   CC(C)C1(CC1)C#C
C     -0.37911919     1.39888800     0.07014967
C      0.08756533    -0.05786069    -0.04770334
C      0.98962516    -0.26317710    -1.27160466
C      0.77337656    -0.53312272     1.24062736
C     -0.11065804    -1.03105055     2.37520772
C      0.69945365    -2.01480289     1.58104121
C      1.97905062     0.16478919     1.60600074
C      2.98542704     0.75662726     1.89937400
H      0.47510131     2.06805778     0.21510075
H     -0.90546334     1.71300021    -0.83685438
H     -1.05664583     1.53183047     0.91963851
H     -0.80130324    -0.69207943    -0.16882986
H      1.90231833     0.33499146    -1.18397987
H      1.28530111    -1.31198617    -1.37611748
H      0.47413705     0.03774274    -2.18925378
H      0.20013170    -0.81058134     3.38934006
H     -1.18251738    -0.99398809     2.21071753
H      0.18388433    -2.65327185     0.87121028
H      1.56391318    -2.46667716     2.05240078
H      3.87339259     1.27555284     2.16248831
      19
Molecule      10682 -1859.67200213   CC(C)C1(CC1)C#N
C      0.08599877     1.42098628    -0.31017611
C      0.00334016    -0.05505310     0.10112228
C      0.62288085    -0.29257296     1.48475497
C     -1.43852305    -0.57348150     0.03748038
C     -2.00041114    -1.03742353    -1.29809395
C     -1.68328816    -2.04964273    -0.23771063
C     -2.36367375     0.07615213     0.93439187
N     -3.09132648     0.60883025     1.66001921
H      1.12526107     1.76343250    -0.30858377
H     -0.32288804     1.57973146    -1.31289592
H     -0.47639392     2.05201990     0.38610819
H      0.56400757    -0.64864374    -0.63325749
H      0.08272168     0.26750418     2.25536543
H      0.59566319    -1.35200613     1.75806162
H      1.66647194     0.03605737     1.50081186
H     -3.04128362    -0.82641302    -1.51160870
H     -1.33605727    -0.95402295    -2.15123954
H     -0.79945276    -2.66672044    -0.35698889
H     -2.50704039    -2.53165344     0.27476148
      19
Molecule      10683 -1812.81838012   CC(C)C1(CN1)C#C
C     -0.11299447     1.54772591     0.55379270
C     -0.06256884     0.10851407     0.01406484
C      0.99457054    -0.71869563     0.75580730
C     -1.47617381    -0.50332018     0.02104077
C     -1.72425770    -1.93572236     0.37349271
N     -2.12654640    -0.87513566     1.30497407
C     -2.37006746     0.11320686    -0.93483230
C     -3.07570710     0.62565783    -1.76267669
H      0.86252107     2.03288810     0.45156416
H     -0.85210285     2.14448096     0.01331563
H     -0.38341072     1.55997551     1.61586281
H      0.23634783     0.15662817    -1.04050163
H      0.73529708    -0.87575498     1.80996441
H      1.15226234    -1.69673590     0.29359899
H      1.95165151    -0.18888011     0.74206380
H     -2.54813783    -2.45648542    -0.10481376
H     -0.87243003    -2.55993374     0.62296848
H     -1.44162395    -0.80079968     2.05480941
H     -3.71457011     1.07508571    -2.48192941
      18
Molecule      10684 -1730.43454446   CC(C)C1(CN1)C#N
C     -0.12597587     1.55712755     0.49765525
C     -0.05067031     0.09946351     0.01268981
C      0.98441772    -0.69798299     0.81547694
C     -1.45643136    -0.52474302     0.01041449
C     -1.72307553    -1.95446867     0.35914927
N     -2.14662556    -0.88602309     1.26881188
C     -2.33980892     0.08420133    -0.97004209
N     -3.00525331     0.56916463    -1.78154605
H      0.85073500     2.04130282     0.40794463
H     -0.84639328     2.13499542    -0.08761104
H     -0.43014511     1.60671299     1.54916212
H      0.27720393     0.10878108    -1.03447487
H      0.69379305    -0.81756428     1.86626281
H      1.16203583    -1.69035119     0.39307787
H      1.93824302    -0.16302985     0.81137065
H     -2.53402363    -2.47759972    -0.13780178
H     -0.87436775    -2.57348568     0.62964836
H     -1.48927945    -0.80115759     2.04123268
      18
Molecule      10685 -1751.12039410   CC(C)C1(CO1)C#C
C      0.45247297     1.55608641    -0.15214998
C      0.01833730     0.09377434     0.04426774
C      0.25706956    -0.72432305    -1.22990866
C      0.72553891    -0.48625618     1.27482886
C      1.27917018    -1.85713096     1.32451328
O      2.13807652    -0.73894093     1.12306432
C      0.35239888     0.12458567     2.53389426
C      0.00858560     0.63783859     3.56526124
H      1.52274766     1.60853859    -0.37650142
H     -0.09383098     2.00927247    -0.98457587
H      0.26432972     2.15144466     0.74525148
H     -1.05493088     0.08128072     0.27444954
H      1.32855397    -0.83985556    -1.42050200
H     -0.19567698    -1.71847509    -1.17230469
H     -0.18428119    -0.21176860    -2.08959733
H      1.37073325    -2.34867951     2.29148632
H      1.16190173    -2.51936640     0.47046929
H     -0.28258998     1.08836778     4.48184395
      17
Molecule      10686 -1667.45643913   CC(C)C1(CO1)C#N
C     -0.12378322     1.55097539     0.44360656
C     -0.03350643     0.08293633    -0.00661817
C      0.94298850    -0.70811649     0.87095785
C     -1.43579742    -0.53042355    -0.02524334
C     -1.75966348    -1.90719824     0.40546702
O     -2.05049583    -0.79052008     1.24263674
C     -2.33570082     0.06986219    -1.00337325
N     -3.01840814     0.55209381    -1.80160793
H      0.86213772     2.02203102     0.40075454
H     -0.80184695     2.12639397    -0.19308610
H     -0.48836226     1.61323290     1.47383631
H      0.32549446     0.06008487    -1.04392254
H      1.14743272    -1.70344963     0.46628868
H      1.89649815    -0.17654217     0.93292365
H      0.55130112    -0.81674637     1.88686605
H     -2.62523267    -2.40630294    -0.02550142
H     -0.95958957    -2.55655866     0.74969555
      17
Molecule      10687 -1611.14938697   CC(N)C1(CN1)C#N
C     -0.17063076     1.60333150     0.33785200
C     -0.03055255     0.11126595     0.02076998
N      0.75175804    -0.54688359     1.07065675
C     -1.42167813    -0.55193369    -0.06177433
C     -1.62257368    -1.97767757     0.33247993
N     -2.12628250    -0.89916936     1.18729150
C     -2.26064678    -0.01573088    -1.11427213
N     -2.88531825     0.41751878    -1.98559987
H      0.80829843     2.09275288     0.31415504
H     -0.81553868     2.09946136    -0.39084862
H     -0.60532243     1.74554656     1.33277414
H      0.43329973     0.01091363    -0.97177592
H      1.29065232    -1.32120584     0.70004462
H      1.41218500     0.10500329     1.47735602
H     -2.38424283    -2.56335553    -0.17214689
H     -0.74718147    -2.52752806     0.66323805
H     -1.44307836    -0.75976136     1.93452029
      16
Molecule      10688 -1546.51214660   CC(N)C1(CO1)C#N
C     -0.09330105     1.57089089     0.29180347
C     -0.02228746     0.06476057    -0.01117273
N      0.80569586    -0.70359597     0.91790699
C     -1.42635370    -0.54882917    -0.02546183
C     -1.68000005    -1.94704877     0.37181168
O     -1.98196235    -0.86187651     1.25648181
C     -2.35848392     0.06483727    -0.95895326
N     -3.07016683     0.55843964    -1.72428452
H      0.91276401     2.00073580     0.28757562
H     -0.69492889     2.10844285    -0.44749612
H     -0.53459193     1.73990917     1.27995373
H      0.39315297    -0.07716231    -1.01712494
H      1.76515334    -0.37818926     0.86528224
H      0.48599084    -0.53208559     1.86756746
H     -2.54651262    -2.46282558    -0.03586271
H     -0.82229384    -2.54882533     0.65458837
      18
Molecule      10689 -1755.89009358   CC(O)C1(CC1)C#C
C      0.24588086     1.41933984     0.33119774
C     -0.07953413    -0.03096481    -0.03056909
O     -1.47519649    -0.22741053    -0.19808468
C      0.69488110    -0.51717277    -1.26137343
C      2.11702428    -1.01845394    -1.06579156
C      1.01838239    -1.99867174    -1.35684336
C      0.36400752     0.17772801    -2.47715489
C      0.03379714     0.77534266    -3.46929037
H      1.30876393     1.53971640     0.56423226
H      0.00587002     2.08694418    -0.50304859
H     -0.34186155     1.72458991     1.20070217
H      0.19820774    -0.68205535     0.80710701
H     -1.73405580     0.24696381    -0.99783184
H      2.83719179    -0.80187940    -1.84559466
H      2.51473402    -0.97329980    -0.05715782
H      0.65358941    -2.62709021    -0.55187764
H      0.98600634    -2.45459960    -2.33899570
H     -0.23346603     1.29578266    -4.35548675
      17
Molecule      10690 -1673.63740740   CC(O)C1(CC1)C#N
C      0.10205447     1.44443523    -0.31833151
C      0.01741891    -0.02878553     0.08055087
O      0.61802108    -0.27337135     1.34035651
C     -1.41851888    -0.56785554     0.04003254
C     -1.98295655    -1.08402625    -1.27423142
C     -1.63128511    -2.05417697    -0.18691080
C     -2.31579836     0.09795692     0.95001584
N     -2.99362442     0.65597651     1.70464412
H      1.14128394     1.77933902    -0.27402401
H     -0.27591889     1.60242712    -1.33316446
H     -0.49218387     2.06542921     0.36143680
H      0.59848179    -0.63075973    -0.62826668
H      0.18249312     0.28835007     1.99276618
H     -3.02944125    -0.89640290    -1.48187466
H     -1.33023146    -1.01122998    -2.13747882
H     -0.73222906    -2.65154171    -0.28781241
H     -2.43869854    -2.53486983     0.35184271
      17
Molecule      10691 -1629.75316019   CC(O)C1(CN1)C#C
C     -0.29339292     1.51843632    -0.12768181
C      0.10526832     0.04754980    -0.00367207
O     -1.03191256    -0.77701861     0.23595409
C      0.77063471    -0.47649342    -1.28284133
C      0.63601853    -1.92204375    -1.63178476
N     -0.10276633    -0.90907466    -2.39955431
C      1.97590641     0.22567485    -1.64972479
C      2.99494566     0.80787831    -1.91160036
H      0.58248136     2.14068228    -0.32549223
H     -1.00807857     1.65460367    -0.94532779
H     -0.75527525     1.87043196     0.80210572
H      0.82996008    -0.06349467     0.81784824
H     -1.58333614    -0.34130553     0.89187283
H      1.44539036    -2.40380668    -2.17118659
H      0.08499165    -2.54776496    -0.93818013
H     -1.05815303    -0.88971752    -2.04392667
H      3.89135216     1.31862997    -2.16285814
      16
Molecule      10692 -1546.26239783   CC(O)C1(CN1)C#N
C      0.26810221     1.11236138    -0.55790377
C     -0.06776958     0.04013582     0.47751716
O      0.03603819     0.52303508     1.80571050
C     -1.43728564    -0.60615721     0.24267623
C     -1.52786263    -1.86734605    -0.55420731
N     -1.74589630    -1.89262109     0.89103931
C     -2.53783902     0.33811002     0.22941795
N     -3.36795832     1.14309503     0.21852585
H      1.25348900     1.53252198    -0.34263568
H      0.27582412     0.69631522    -1.57005593
H     -0.46825517     1.92282922    -0.53292633
H      0.67143352    -0.76876469     0.41725126
H     -0.55256295     1.28208065     1.89791474
H     -2.41016488    -2.06106262    -1.15570790
H     -0.59677845    -2.25133541    -0.96429666
H     -0.91916985    -2.21429686     1.39025828
      16
Molecule      10693 -1567.84056594   CC(O)C1(CO1)C#C
C     -0.27675001     1.54375586    -0.08321360
C      0.09056943     0.06565928     0.06682044
O     -1.04125599    -0.72011123     0.38670780
C      0.76312940    -0.48218271    -1.20343917
C      0.58492714    -1.90068179    -1.56638839
O     -0.19128237    -0.88370331    -2.21162955
C      1.92926649     0.22337525    -1.67435885
C      2.91205387     0.82113215    -2.02360265
H      0.61131929     2.15947956    -0.24693339
H     -0.95071919     1.68394049    -0.93555062
H     -0.78533181     1.88560499     0.82125344
H      0.79045431    -0.05953522     0.90096478
H     -1.58914169    -0.73424341    -0.40976172
H      1.33039087    -2.37921478    -2.19725027
H      0.03262596    -2.54131496    -0.88462920
H      3.77821220     1.34573859    -2.34461610
      15
Molecule      10694 -1483.36524123   CC(O)C1(CO1)C#N
C     -0.03689594     1.54953691     0.33555813
C     -0.01779789     0.06829301    -0.04627958
O      0.81464702    -0.68884455     0.80643393
C     -1.43367812    -0.53194653    -0.04078672
C     -1.65151491    -1.94927777     0.30117973
O     -1.90319205    -0.91267074     1.25877720
C     -2.40968937     0.13173840    -0.88612879
N     -3.14999213     0.67483860    -1.58822474
H      0.98602420     1.93178126     0.35798587
H     -0.61743898     2.13913323    -0.37956734
H     -0.48156105     1.68350253     1.32792935
H      0.39563312    -0.05175012    -1.05400610
H      0.42170944    -0.64588847     1.68806469
H     -2.53787259    -2.45619420    -0.07199203
H     -0.77516232    -2.55882847     0.49984866
      18
Molecule      10695 -1728.79548973   CN(C)C1(CC1)C#N
C      0.12136900     1.30658465    -0.31557638
N     -0.02526641    -0.08485250     0.10314715
C      0.53667835    -0.32618616     1.42938712
C     -1.36567959    -0.58006064    -0.04118998
C     -1.78694972    -1.04917603    -1.42224940
C     -1.53015741    -2.05867703    -0.34347548
C     -2.38254538     0.04812971     0.78912243
N     -3.13955943     0.59115831     1.47626259
H      1.18277090     1.57143212    -0.31054674
H     -0.25825595     1.42634012    -1.33402679
H     -0.41375516     2.01503282     0.33917374
H      0.03498846     0.25106340     2.22439886
H      0.45777622    -1.38887439     1.67467088
H      1.59567100    -0.05186830     1.42420792
H     -2.80916974    -0.86460801    -1.72964176
H     -1.03606385    -0.93463955    -2.19458574
H     -0.60657990    -2.62281161    -0.39036671
H     -2.37413924    -2.57480013     0.09788607
      20
Molecule      10696 -1917.38969558   CC(C)C1(CC1)C=O
C      0.25525381     1.39612061    -0.33138357
C      0.03690557    -0.06038218     0.10991977
C      0.59947908    -0.31689041     1.51758733
C     -1.42656262    -0.48149166    -0.00783673
C     -1.95306387    -0.94632931    -1.36400124
C     -1.75169390    -1.94849179    -0.28145155
C     -2.43201978     0.22515180     0.83361416
O     -3.61811314    -0.01459854     0.83113593
H      1.32014346     1.64973328    -0.31804986
H     -0.12026264     1.56235904    -1.34586841
H     -0.25577774     2.10158614     0.33309691
H      0.59683799    -0.69933196    -0.58628058
H      0.46765498    -1.36287778     1.81146417
H      1.66894780    -0.08606935     1.55563321
H      0.10496508     0.30602366     2.27111207
H     -2.97147661    -0.66313812    -1.60340305
H     -1.25046757    -0.92033214    -2.19007351
H     -0.90754940    -2.62662722    -0.34677031
H     -2.63418023    -2.34166161     0.20977715
H     -2.02484277     1.02026255     1.49529772
      19
Molecule      10697 -1791.80371551   CC(C)C1(CN1)C=O
C     -0.17732047     1.52316038     0.38582821
C     -0.12622761     0.04993078    -0.05824567
C      0.97236563    -0.71252334     0.69134160
C     -1.51584583    -0.57541444     0.04619686
C     -1.75935260    -1.95855887     0.57701828
N     -2.18586504    -0.79879277     1.35313880
C     -2.50337741    -0.13898567    -0.99275608
O     -2.22388901     0.46908451    -1.99559748
H      0.79400370     2.00300319     0.23213488
H     -0.92320750     2.08096573    -0.18513139
H     -0.42616922     1.61005952     1.44999028
H      0.11740966     0.03988545    -1.12693176
H      0.75402541    -0.80527243     1.76309431
H      1.12479506    -1.71726822     0.28737009
H      1.92155637    -0.17508666     0.60724572
H     -2.56756936    -2.56094380     0.16959827
H     -0.89177717    -2.52456815     0.89890518
H     -1.52111311    -0.61545620     2.10176269
H     -3.54780944    -0.44208296    -0.75790220
      18
Molecule      10698 -1728.77289938   CC(C)C1(CO1)C=O
C     -0.17887805     1.53102701     0.35400232
C     -0.10867330     0.05154853    -0.06586905
C      0.94526720    -0.70284810     0.75176314
C     -1.49769224    -0.56405341     0.01952933
C     -1.79540627    -1.88989350     0.61350288
O     -2.09434872    -0.70088359     1.32481746
C     -2.50572299    -0.12063851    -1.00334378
O     -2.23607484     0.44780079    -2.03009128
H      0.80392988     2.00116425     0.25568683
H     -0.88210852     2.08872114    -0.26955613
H     -0.49620295     1.61917300     1.39811556
H      0.16566726     0.01415537    -1.12681346
H      0.64851465    -0.77096773     1.80386918
H      1.11306537    -1.71529455     0.37226705
H      1.90125293    -0.17292248     0.70975320
H     -2.65828659    -2.45931834     0.26776793
H     -0.97173325    -2.48304658     1.00163723
H     -3.55177895    -0.37500783    -0.71980686
      18
Molecule      10699 -1734.89990184   CC(O)C1(CC1)C=O
C      0.26020557     1.41550603     0.37581691
C     -0.09677446    -0.02511406    -0.01042103
O     -1.49427228    -0.19500094    -0.17463414
C      0.66190468    -0.50044071    -1.24969139
C      2.11076933    -0.95005836    -1.11874070
C      1.05838073    -1.97388072    -1.36311415
C      0.28008632     0.11472128    -2.53894917
O     -0.64643390     0.88055689    -2.69644574
H      1.32866818     1.51658344     0.59336179
H      0.00592843     2.10781420    -0.43161892
H     -0.30429308     1.70322275     1.26667348
H      0.17837723    -0.68696491     0.82070047
H     -1.73809105     0.34972548    -0.93535571
H      2.79582402    -0.70523110    -1.92410985
H      2.54274876    -0.87333189    -0.12689584
H      0.73491485    -2.60750034    -0.54537548
H      1.00789435    -2.44158829    -2.34062882
H      0.90878741    -0.19435411    -3.40578641
      17
Molecule      10700 -1608.45109625   CC(O)C1(CN1)C=O
C      0.26041331     1.55378865    -0.20986905
C     -0.04919757     0.07774308     0.04676614
O      0.33485507    -0.72978187    -1.06623834
C      0.70098322    -0.46949270     1.25498560
C      1.08648955    -1.91889885     1.29821762
N      2.11276048    -0.89651990     1.11368569
C      0.40247156     0.14963393     2.57680340
O     -0.51315953     0.90598866     2.79400907
H      1.33341167     1.70381607    -0.36574876
H     -0.26951599     1.90119940    -1.10451828
H     -0.06782931     2.16518157     0.63276849
H     -1.12570036    -0.03230494     0.24295629
H     -0.00291275    -0.31356443    -1.86448081
H      1.11716466    -2.43783973     2.25263597
H      0.78039640    -2.51381882     0.44508803
H      2.33414472    -0.84543594     0.12009420
H      1.10723019    -0.16808915     3.37623655
      16
Molecule      10701 -1544.45391554   CC(O)C1(CO1)C=O
C     -0.06142757     1.49977456     0.13574182
C     -0.09076996    -0.00703282    -0.13097951
O      0.80781623    -0.70247277     0.71785256
C     -1.49974063    -0.57957368     0.01360971
C     -1.70217461    -1.95461129     0.52102764
O     -1.91826721    -0.83010712     1.36864882
C     -2.59784248    -0.05025828    -0.85591501
O     -2.42181158     0.59429875    -1.85848735
H      0.97025997     1.85569037     0.08508169
H     -0.65937198     2.04003648    -0.60152998
H     -0.45565891     1.72100500     1.13441063
H      0.24919825    -0.20452110    -1.15281335
H      0.48787411    -0.57389513     1.61983370
H     -2.59919779    -2.50923871     0.25008690
H     -0.81038521    -2.53746487     0.73220688
H     -3.61361642    -0.32064443    -0.49089960
      19
Molecule      10702 -1787.81903038   CN(C)C1(CC1)C=O
C      0.12548561     1.31948374    -0.30392588
N     -0.01656424    -0.06703236     0.13024889
C      0.69990121    -0.34772119     1.37081439
C     -1.36061586    -0.56003370     0.10045661
C     -1.89358509    -1.02068369    -1.25651236
C     -1.54186077    -2.04154314    -0.23108019
C     -2.38620430     0.00863518     1.01833062
O     -2.18609922     0.88567346     1.82339201
H      1.18852795     1.54022978    -0.44996535
H     -0.38075500     1.45484399    -1.26477737
H     -0.28487573     2.04739434     0.41122838
H      0.33841827     0.23834613     2.22845814
H      0.60655222    -1.41077469     1.61379737
H      1.76332931    -0.12809891     1.22589356
H     -2.93964048    -0.84345748    -1.48151142
H     -1.20890640    -0.87452125    -2.08264710
H     -0.61749304    -2.59106877    -0.35841412
H     -2.34060220    -2.58212713     0.26495021
H     -3.40003680    -0.45011580     0.90986109
      18
Molecule      10703 -1736.74289715   CC(=O)C1(CO)CC1
C     -1.84644976    -0.32435605     0.37768286
C     -0.40271476    -0.73459344     0.17136626
O      0.34835568    -0.90748968     1.10937289
C      0.07860158    -0.94601042    -1.24465520
C     -0.82036858    -0.56787616    -2.40355820
O     -1.09976115     0.82534992    -2.46543680
C      1.58308558    -0.78277824    -1.44379195
C      0.99680497    -2.15213520    -1.42107482
H     -2.08055678     0.55700321    -0.22559900
H     -2.51595464    -1.12701518     0.04474578
H     -2.01825100    -0.13196383     1.43690458
H     -0.36124151    -0.91859674    -3.34073585
H     -1.79688930    -1.05639412    -2.32437124
H     -0.25499066     1.28860926    -2.47176646
H      1.91551510    -0.37893982    -2.39495190
H      2.14200060    -0.46408351    -0.57243266
H      1.16318498    -2.75192486    -0.53431535
H      0.91471722    -2.70340195    -2.35163354
      17
Molecule      10704 -1614.47204960   CC(=O)C1(CO)CN1
C      0.52836763     0.95553321    -0.92915607
C      0.00375231     0.05673856     0.16569350
O      0.54425303    -0.02737665     1.25004444
C     -1.24690639    -0.74971087    -0.11151163
C     -2.17926447    -0.31957123    -1.22157761
O     -2.73506538     0.96085203    -0.96643839
C     -1.17047014    -2.18986744     0.29444122
N     -1.94225450    -1.24655291     1.09487178
H      1.43213873     1.45971614    -0.58668126
H      0.74770296     0.37708046    -1.83372550
H     -0.24183541     1.68789506    -1.19244202
H     -1.65061550    -0.23852665    -2.17627097
H     -2.96271783    -1.08132634    -1.33771924
H     -3.19425615     0.89384510    -0.12074335
H     -1.75099841    -2.92178851    -0.26115251
H     -0.22014323    -2.54122866     0.68563196
H     -1.36895350    -0.96979116     1.89341475
      16
Molecule      10705 -1546.69035929   CC(=O)C1(CO)CO1
C     -0.72787666     1.19520942     0.25351664
C      0.32448950     0.13290056     0.02696912
O      1.18394156    -0.13161096     0.83517977
C      0.28631358    -0.61891701    -1.29180727
C      1.62897908    -0.97238192    -1.89680125
O      2.24251634     0.17747404    -2.44935887
C     -0.91719592    -1.41322444    -1.61029028
O     -0.68629376    -0.16367486    -2.25133994
H     -0.54751463     2.02843349    -0.43502627
H     -1.73356891     0.82745552     0.03133730
H     -0.66879530     1.54858954     1.28321951
H      2.29122597    -1.33769332    -1.10890935
H      1.49834470    -1.76434690    -2.64864556
H      1.64006464     0.51652729    -3.12155621
H     -0.81085446    -2.29585970    -2.23889091
H     -1.75393417    -1.43663776    -0.91382678
      20
Molecule      10706 -1923.09250163   CCC1(CC1)C(C)=O
C      0.59119565     0.03488697     1.23850337
C     -0.07548559    -0.05796163    -0.14127204
C     -1.45134694    -0.70912692    -0.11861370
C     -1.83626577    -1.62719783    -1.28487163
C     -1.52264868    -2.21507612     0.05091551
C     -2.63596208     0.05242377     0.42084066
C     -2.53975422     1.56647090     0.51192122
O     -3.66491135    -0.51852991     0.72036702
H      1.58245186     0.49256358     1.16374248
H      0.00189436     0.63425030     1.93998335
H      0.71064141    -0.95918442     1.68075584
H     -0.13478447     0.93842943    -0.59494622
H      0.57069605    -0.64607331    -0.80354145
H     -2.87463590    -1.61134698    -1.59472931
H     -1.11332641    -1.72549607    -2.08770153
H     -0.57952098    -2.73589649     0.17627450
H     -2.35168686    -2.59053596     0.63805717
H     -2.32718560     1.99493142    -0.47423364
H     -3.48745574     1.95820870     0.88229842
H     -1.72862197     1.87928212     1.17627530
      19
Molecule      10707 -1818.31661808   CCC1(CC1)C(N)=O
C      0.51461124     0.02076420     1.31209652
C     -0.07151285    -0.08213861    -0.10369354
C     -1.45454782    -0.71521921    -0.16588227
C     -1.79968066    -1.57725487    -1.37646245
C     -1.54233993    -2.22736876    -0.05553176
C     -2.65459787     0.01186348     0.39240714
N     -2.46613383     1.31825361     0.75751251
O     -3.74110219    -0.52806928     0.51529893
H      1.51691661     0.45973881     1.28882755
H     -0.10992248     0.63608452     1.96596887
H      0.59156997    -0.97029755     1.77018060
H     -0.08187690     0.90742961    -0.58342489
H      0.60278160    -0.68601123    -0.72201189
H     -2.82663570    -1.53940018    -1.71906732
H     -1.04847099    -1.65370673    -2.15530851
H     -0.60832215    -2.76017271     0.08698059
H     -2.39748335    -2.61899445     0.48080872
H     -1.64797494     1.83489151     0.48845751
H     -3.29406242     1.83817236     1.00061414
      19
Molecule      10708 -1799.12863354   CCC1(CN1)C(C)=O
C      0.99030593     0.35735708    -0.55421817
C      0.05361070    -0.84403022    -0.37391759
C     -1.32230134    -0.46206844     0.14380670
C     -2.00848483    -1.39218133     1.09943836
N     -1.49856972    -0.10497316     1.57003107
C     -2.18779432     0.31467791    -0.82430759
C     -3.33557402     1.12978609    -0.26362172
O     -1.94615680     0.28008501    -2.01227435
H      1.97577309     0.03006351    -0.89846628
H      0.58966465     1.05325903    -1.29565087
H      1.13015087     0.90314893     0.38559431
H     -0.07040983    -1.35594228    -1.33275815
H      0.50042174    -1.56478334     0.32223120
H     -3.09031147    -1.49015555     1.09827512
H     -1.47406799    -2.30339827     1.35594036
H     -0.61548939    -0.23451595     2.05879120
H     -2.93685309     1.93788659     0.35746631
H     -3.91612630     1.54052751    -1.09019379
H     -3.98006955     0.53531176     0.39003627
      18
Molecule      10709 -1696.72599080   CCC1(CN1)C(N)=O
C     -0.23452486     1.28620171     0.45186961
C      0.25604982    -0.14216683     0.18552132
C      0.74738623    -0.35367124    -1.23353943
C      0.52734238    -1.67430060    -1.89448363
N     -0.21954373    -0.49142106    -2.34482234
C      2.01596214     0.40532002    -1.58491575
N      2.15014020     0.69101094    -2.90725465
O      2.84291472     0.68941322    -0.73626624
H      0.57910612     2.00325764     0.31407670
H     -1.05329855     1.56415106    -0.22127853
H     -0.59931968     1.38453535     1.47849477
H      1.08141554    -0.37610195     0.86421211
H     -0.54706764    -0.86164840     0.38891137
H      1.25544244    -2.05215126    -2.60594975
H      0.00443049    -2.43684254    -1.32311414
H     -1.16820612    -0.50722697    -1.97869864
H      1.34485552     0.59096921    -3.50573101
H      2.93426565     1.25233180    -3.19420321
      18
Molecule      10710 -1736.09593489   CCC1(CO1)C(C)=O
C      0.06170813     0.56915522     1.08284175
C      0.40955028    -0.70494515     0.30365703
C      0.59395114    -0.44946415    -1.17786800
C      0.05482899    -1.40080428    -2.17556357
O     -0.59786869    -0.16311403    -1.93131030
C      1.81432481     0.35978642    -1.57492515
C      1.73001838     1.17915004    -2.84603468
O      2.79831498     0.34988914    -0.86903125
H      0.87264442     1.30072221     1.02269920
H     -0.84948273     1.02883976     0.68790573
H     -0.10410932     0.34145166     2.13958068
H      1.33775362    -1.13849258     0.68782596
H     -0.38373120    -1.44886375     0.43037838
H      0.52340185    -1.50459284    -3.15315288
H     -0.45969381    -2.28918336    -1.81187463
H      0.99830130     1.98255446    -2.70888125
H      2.71060238     1.60390808    -3.06265488
H      1.37792355     0.58727102    -3.69543481
      17
Molecule      10711 -1633.30988386   CCC1(CO1)C(N)=O
C     -0.25601632     1.31250117     0.42008044
C      0.29284904    -0.10437929     0.21602010
C      0.76178645    -0.34984010    -1.20071670
C      0.51588332    -1.63843509    -1.87547632
O     -0.26045620    -0.48483137    -2.20748539
C      1.98583045     0.44355877    -1.63406993
N      2.00225912     0.75809175    -2.95668735
O      2.86729534     0.72966137    -0.84565104
H      0.52148459     2.06117631     0.24267109
H     -1.08962954     1.50957894    -0.26111076
H     -0.61741343     1.44198876     1.44410540
H      1.14562749    -0.27542045     0.87980567
H     -0.47559579    -0.84542697     0.45947685
H      1.19703943    -1.98147689    -2.65192243
H     -0.01900851    -2.41991460    -1.33819904
H      1.16167370     0.63919794    -3.49822919
H      2.74661067     1.34242492    -3.29913656
      18
Molecule      10713 -1730.76837950   COC1(CC1)C(C)=O
C     -1.13628541     0.06517163     0.18960228
O      0.26915147     0.04168243     0.00420486
C      0.70206503    -0.69622234    -1.09915050
C      1.86747608    -1.63529831    -0.83772575
C      0.50795348    -2.19979059    -1.11339839
C      0.74895689     0.01720282    -2.42544448
C      0.55523168     1.52062151    -2.40823893
O      0.98183929    -0.59352227    -3.44761243
H     -1.66306695     0.50139842    -0.67036803
H     -1.53981103    -0.94070679     0.36470097
H     -1.32589626     0.68375859     1.06956737
H      2.62165746    -1.70651328    -1.61224594
H      2.22511923    -1.64684849     0.18510955
H     -0.03934310    -2.62564418    -0.28064646
H      0.32874033    -2.64704750    -2.08373020
H      1.16332081     1.98050011    -1.62420806
H      0.81319547     1.92441886    -3.38780351
H     -0.48744702     1.76983263    -2.18206509
      17
Molecule      10714 -1627.45333799   COC1(CC1)C(N)=O
C     -0.66473414     0.48046330     0.18632215
O      0.63780502     0.02529320    -0.16071379
C      0.65959145    -0.91645751    -1.19674905
C      1.56130324    -2.11137597    -0.98858351
C      0.06963534    -2.28977399    -0.97270609
C      0.62197262    -0.36721423    -2.60402373
N      0.75589525     0.98905314    -2.67537226
O      0.49153847    -1.08598392    -3.57831704
H     -1.16030145     0.97570032    -0.65860536
H     -1.29942976    -0.34512156     0.53144424
H     -0.53822634     1.19790260     1.00034006
H      2.11111703    -2.46709391    -1.85147761
H      2.08497267    -2.13985931    -0.04024753
H     -0.40423457    -2.46561526    -0.01393829
H     -0.39792284    -2.75570708    -1.83132645
H      1.07376774     1.48869655    -1.86123122
H      0.89988945     1.39185525    -3.58707084
      17
Molecule      10715 -1632.10757572   NC(=O)C1(CO)CC1
N      1.06053647    -1.09263644     0.65222665
C     -0.08658710    -0.36508922     0.75618522
O     -0.10002763     0.70224667     1.35888047
C     -1.32453586    -0.88901960     0.08050896
C     -2.57569759    -0.10351101     0.45524479
O     -2.50784518     1.25187034     0.07801534
C     -1.20382612    -1.40108395    -1.34563791
C     -1.48663009    -2.36394951    -0.23289713
H      1.87822037    -0.73466696     1.11741259
H      1.09681287    -2.01552570     0.25986544
H     -3.43737563    -0.53813441    -0.06401677
H     -2.75248818    -0.21396745     1.53687256
H     -1.73823299     1.59541920     0.55533653
H     -2.00741324    -1.13833748    -2.02459558
H     -0.21880926    -1.40520311    -1.79875928
H     -0.71703418    -3.06174041     0.08021545
H     -2.48980282    -2.76778833    -0.14355450
      16
Molecule      10716 -1511.01581847   NC(=O)C1(CO)CN1
N      0.27486906     1.01916049    -0.74532247
C      0.05578702    -0.01992892     0.10764966
O      0.83529072    -0.34527391     0.98857929
C     -1.24660896    -0.76993739    -0.10219626
C     -2.15627599    -0.40065159    -1.25285410
O     -2.55134493     0.97074655    -1.23034136
C     -1.26334574    -2.16791865     0.41050096
N     -1.95750538    -1.11637548     1.15582057
H      1.07438844     1.59866242    -0.54016213
H     -0.52397824     1.44461176    -1.19751228
H     -1.64321811    -0.54513584    -2.20886584
H     -3.03397166    -1.05874513    -1.23185081
H     -3.00086629     1.11699864    -0.38940391
H     -1.90852041    -2.89645483    -0.07275522
H     -0.32791597    -2.54343309     0.81103395
H     -1.35362056    -0.83924182     1.92957221
      15
Molecule      10717 -1443.36716016   NC(=O)C1(CO)CO1
N      0.18447692     1.15175497    -0.51189969
C      0.09541742    -0.04239604     0.13215950
O      0.96619612    -0.49625731     0.84824314
C     -1.21013586    -0.80032065    -0.12246368
C     -2.04596464    -0.47098211    -1.34062308
O     -2.54495617     0.86535886    -1.29733448
C     -1.34637619    -2.10700535     0.53193698
O     -1.99960062    -0.95973097     1.07720039
H      0.98266315     1.73051030    -0.30386515
H     -0.64367263     1.56258368    -0.92141988
H     -1.44658760    -0.54172874    -2.25308688
H     -2.87179819    -1.19030907    -1.41274891
H     -3.06941051     0.93855801    -0.49048728
H     -2.00469315    -2.85535373     0.09335906
H     -0.50024991    -2.47003921     1.10792579
      22
Molecule      10721 -2031.27074152   CC(C)C1(CO)CC1
C      1.41984282    -1.14190415    -1.07382946
C      0.37279161    -0.40471577    -0.22034580
C     -1.04081563    -0.76485767    -0.69646319
C      0.62029059    -0.63732133     1.27847346
C      1.77578629     0.16642214     1.83769384
O      1.43951588     1.54863961     1.76738209
C     -0.50938528    -0.88271157     2.25263949
C      0.42182844    -2.00908802     1.88183482
H      1.30882813    -2.22809707    -0.97884160
H      1.30659181    -0.88665390    -2.13271866
H      2.44368065    -0.88771522    -0.78310733
H      0.50485601     0.67230645    -0.37955116
H     -1.28016613    -1.81873795    -0.51056663
H     -1.80352669    -0.15173273    -0.20890130
H     -1.12567291    -0.60093141    -1.77557891
H      1.96275618    -0.13866119     2.87961429
H      2.69630594    -0.03813531     1.26930003
H      2.22949921     2.05943371     1.96641188
H     -0.41993260    -0.44267716     3.24006853
H     -1.52582599    -0.92623479     1.88200330
H      0.03216103    -2.79184679     1.23957623
H      1.13623814    -2.36254601     2.61852557
      21
Molecule      10722 -1911.05373247   CC(C)C1(CO)CN1
C      0.55323154     1.54052709    -0.21964386
C      0.03668292     0.11793550     0.06792628
C      0.13142699    -0.74546101    -1.19702687
C      0.72304766    -0.47961237     1.30101143
C      0.19699708     0.05494074     2.63578587
O      1.00818765    -0.32887458     3.72104111
C      1.31165186    -1.84269610     1.31014905
N      2.19065048    -0.65289415     1.33084139
H      1.60468315     1.52192904    -0.52874743
H     -0.01982032     2.00069014    -1.03056495
H      0.47802226     2.19219109     0.65467517
H     -1.02895667     0.19932216     0.32568771
H      1.17311979    -0.91697275    -1.49526557
H     -0.34730484    -1.71910130    -1.06331617
H     -0.36121517    -0.24156982    -2.03423991
H      0.10442047     1.15245025     2.57813202
H     -0.80874627    -0.34482740     2.81609040
H      1.91642938    -0.25738375     3.38844190
H      1.31115056    -2.40787130     2.23691005
H      1.28225437    -2.43889124     0.40495271
H      2.59623056    -0.49264788     0.41235632
      20
Molecule      10723 -1848.94661028   CC(C)C1(CO)CO1
C      0.54784404     1.53167717    -0.17768767
C      0.02396669     0.10397169     0.06454383
C      0.19901922    -0.74692083    -1.19937043
C      0.67956263    -0.49589290     1.30830454
C      0.14234621     0.01643260     2.64517772
O      0.96821860    -0.35369305     3.72544315
C      1.36786772    -1.79424484     1.31707863
O      2.12022499    -0.56633108     1.28967836
H      1.62406424     1.50844663    -0.37337576
H      0.05079097     1.97927385    -1.04354809
H      0.37646220     2.18892599     0.67940364
H     -1.05158214     0.16569177     0.28456509
H      1.26027273    -0.88310548    -1.43346380
H     -0.26059370    -1.73403320    -1.09473322
H     -0.26744981    -0.25081554    -2.05586178
H      0.01900860     1.11000405     2.59394951
H     -0.85012033    -0.41321778     2.82561204
H      1.87312433    -0.21572596     3.41254270
H      1.43347770    -2.34448874     2.25267337
H      1.43572246    -2.38941047     0.41106563
      20
Molecule      10724 -1848.50860868   CC(O)C1(CO)CC1
C      1.47545957    -0.88302063    -1.14490199
C      0.35224906    -0.39300485    -0.22935616
O     -0.90287612    -0.93381264    -0.63811827
C      0.63183200    -0.65123730     1.25727545
C      1.86247534     0.04240321     1.81049983
O      1.83230090     1.45098315     1.62044791
C     -0.55162501    -0.76750924     2.19146774
C      0.27269857    -1.98718997     1.85654563
H      1.66046772    -1.95485551    -0.99852283
H      1.19715254    -0.71782189    -2.18945197
H      2.41156084    -0.35140264    -0.95542537
H      0.24428988     0.68942925    -0.35734319
H     -0.77240050    -1.86811637    -0.83075002
H      1.97286796    -0.21446119     2.87624322
H      2.77164350    -0.29831264     1.30420284
H      1.02246738     1.77607055     2.02895100
H     -0.46283681    -0.35197944     3.19075121
H     -1.53805725    -0.70327620     1.74953202
H     -0.18420147    -2.73502220     1.21706961
H      0.92444087    -2.40047969     2.61938078
      19
Molecule      10725 -1724.76625142   CC(O)C1(CO)CN1
C      0.95444024    -1.38992927     0.16023924
C     -0.05030295    -0.72794034    -0.78396807
O     -0.06911895    -1.37916193    -2.05499058
C     -1.48085627    -0.59703278    -0.26271228
C     -2.31241744     0.40858381    -1.04165208
O     -1.91641349     1.73194252    -0.72513160
C     -2.16025519    -1.73831694     0.40393074
N     -1.78423260    -0.54109055     1.18102443
H      1.90937609    -1.48989082    -0.36140932
H      1.12862024    -0.79097832     1.06007826
H      0.63789191    -2.39399781     0.46664212
H      0.29831255     0.28696740    -1.00554401
H     -0.46494051    -2.24884797    -1.92686308
H     -2.14804808     0.27628487    -2.11460179
H     -3.37987705     0.24975177    -0.82947296
H     -2.01785620     1.80899239     0.23171415
H     -3.22880178    -1.88393919     0.27038510
H     -1.60359161    -2.65585059     0.57758640
H     -0.95372529    -0.74463173     1.73034702
      18
Molecule      10726 -1665.11331877   CC(O)C1(CO)CO1
C      0.02306994     1.56592123     0.24564950
C      0.00287740     0.06726134    -0.07812596
O      0.79673906    -0.65354357     0.84933477
C     -1.41199043    -0.51934477    -0.12218043
C     -2.47140455     0.19945574    -0.94827255
O     -3.74718033    -0.38394012    -0.79629615
C     -1.60168470    -1.94063014     0.17958671
O     -1.89842779    -0.92933354     1.17465258
H      1.05936523     1.88409557     0.38154337
H     -0.41858385     2.16763623    -0.55444226
H     -0.52469973     1.77072668     1.17222860
H      0.46881650    -0.09559390    -1.05842148
H      0.26590229    -0.71573836     1.65543546
H     -2.49016066     1.26380452    -0.67120935
H     -2.21163496     0.14144582    -2.01158107
H     -3.88302100    -0.46994413     0.15637660
H     -2.47656673    -2.44810967    -0.21559552
H     -0.73393050    -2.55193487     0.40638572
      24
Molecule      10727 -2219.49346177   CCC1(CC1)C(C)C
C      0.48176312    -0.75931131     1.34995159
C      0.24184879     0.11355666     0.11306130
C      0.88826998    -0.33344445    -1.19842616
C      2.24040083    -1.00804437    -1.18349241
C      1.00115963    -1.80546510    -1.52071892
C      0.62625108     0.58328613    -2.40311823
C     -0.86185645     0.65605972    -2.78019607
C      1.21947952     1.98901432    -2.21876179
H      0.10228875    -1.77720299     1.21786520
H      1.54277613    -0.82548957     1.60946212
H     -0.03645240    -0.33026550     2.21315687
H     -0.84140196     0.19374645    -0.04302942
H      0.58580130     1.13021259     0.34166530
H      2.93222946    -0.77386863    -1.98652851
H      2.72514232    -1.20558149    -0.23426144
H      0.65780795    -2.53547451    -0.79659658
H      0.85426329    -2.11110326    -2.55189889
H      1.15056099     0.12222660    -3.25163439
H     -0.99578838     1.19925796    -3.72161729
H     -1.28910613    -0.34428392    -2.90380508
H     -1.44811870     1.17978525    -2.01770293
H      2.27762118     1.93984167    -1.94235584
H      1.13891686     2.56690401    -3.14549739
H      0.69463058     2.55175622    -1.43951038
      22
Molecule      10728 -2035.37026089   CCC1(CC1)C(C)O
C      0.59620751    -0.15189871     1.35748253
C      0.02209022    -0.21366994    -0.06466582
C     -1.39587610    -0.76906369    -0.14936654
C     -1.78894374    -1.44425839    -1.44203336
C     -1.53565648    -2.27002007    -0.20174341
C     -2.47232823     0.01715062     0.61287212
C     -2.60490332     1.46607349     0.13729053
O     -3.74127171    -0.63417441     0.58102046
H      1.64283603     0.16758272     1.33909165
H      0.05131598     0.55557318     1.99053362
H      0.55214498    -1.13281784     1.84215482
H      0.06405372     0.78378744    -0.52036199
H      0.67134424    -0.84776719    -0.68032332
H     -2.81526352    -1.36964676    -1.78662258
H     -1.05954120    -1.47023848    -2.24492230
H     -0.63119982    -2.86820198    -0.15910551
H     -2.40089848    -2.70773348     0.28068502
H     -2.20388414     0.01776935     1.67604944
H     -2.83115439     1.50161769    -0.93576592
H     -3.41449562     1.96208070     0.67995021
H     -1.68577748     2.03574220     0.29996133
H     -4.14741050    -0.44531068    -0.27137194
      21
Molecule      10729 -1910.77072570   CCC1(CN1)C(C)O
C      0.98576050    -1.22006108     0.68039904
C      0.06359610    -0.29465937    -0.11938441
C     -1.42039198    -0.64276835    -0.13376029
C     -1.89035427    -2.01859433     0.16590852
N     -2.14064283    -0.91976695     1.12252964
C     -2.27440492     0.18815385    -1.09745533
C     -2.34478645     1.66621399    -0.71664701
O     -1.85341224     0.00477522    -2.44846767
H      2.00197249    -0.81567113     0.69695492
H      0.66689558    -1.32483638     1.72389382
H      1.03665985    -2.22067275     0.24213605
H      0.17529646     0.72905776     0.26164611
H      0.40745429    -0.27373126    -1.16070250
H     -2.77670679    -2.40424049    -0.33099647
H     -1.16295470    -2.77777226     0.43498226
H     -1.48673436    -0.98945325     1.89869896
H     -3.28835480    -0.22405825    -1.05109730
H     -1.36405592     2.15144676    -0.79630172
H     -3.03604667     2.19390951    -1.37980998
H     -2.69405414     1.77451198     0.31368507
H     -1.17575956     0.66014819    -2.64064291
      22
Molecule      10730 -2035.64887509   CCC1(CO1)C(C)C
C     -0.14020456     1.61778699     0.00539609
C     -0.26481825     0.10815490    -0.21950448
C      0.62034290    -0.46631557    -1.31855118
C      1.09618642     0.37437952    -2.42944069
O      1.96640306     0.04243160    -1.34215205
C      0.54914610    -1.97617421    -1.55758956
C      0.98641153    -2.77670849    -0.32136814
C     -0.83042129    -2.42155317    -2.06491333
H      0.90921448     1.90411065     0.11327922
H     -0.56955500     2.19208694    -0.82136156
H     -0.67118866     1.91096588     0.91554541
H     -0.01474034    -0.40997226     0.71416576
H     -1.30758267    -0.15104838    -0.43837803
H      1.34426199    -0.09154126    -3.38305464
H      0.81548542     1.42316576    -2.49410103
H      1.28145700    -2.17802034    -2.34910722
H      1.07910911    -3.83930429    -0.56781397
H      1.95673584    -2.42712450     0.04340700
H      0.26226851    -2.69396987     0.49609274
H     -1.14035612    -1.84521094    -2.94297152
H     -0.81065927    -3.47899027    -2.34731668
H     -1.60166621    -2.30401219    -1.29630211
      20
Molecule      10731 -1849.21581185   CCC1(CO1)C(C)O
C      0.01152763     1.63889871     0.11697946
C     -0.07200665     0.12791801     0.34758796
C     -1.44802053    -0.48742927     0.14307002
C     -2.67884416     0.30546593     0.26857443
O     -2.16980378    -0.05747155    -1.02214081
C     -1.55834129    -1.99855771     0.37245143
C     -0.78450427    -2.81430180    -0.66244998
O     -1.19724761    -2.33950654     1.70835039
H      1.05434028     1.96825266     0.12014937
H     -0.42826432     1.90345471    -0.84848962
H     -0.51121076     2.19932776     0.89782710
H      0.62718560    -0.37316693    -0.33393615
H      0.25655234    -0.11626799     1.36505352
H     -3.60413250    -0.18912280     0.56150050
H     -2.63318508     1.36697889     0.49931431
H     -2.61996619    -2.25575064     0.28642203
H      0.29640413    -2.64709529    -0.58329658
H     -0.97278269    -3.88121551    -0.51491315
H     -1.09578029    -2.53732279    -1.67342464
H     -0.24066357    -2.44145582     1.74123754
      22
Molecule      10732 -2025.36775995   COC1(CC1)C(C)C
C     -0.00208294     1.28737893     0.24854474
O      0.43427425    -0.03886653     0.08050555
C      0.73006002    -0.50630747    -1.21913497
C      0.32138495     0.26210816    -2.44862609
C      1.78292463     0.19518144    -2.03459390
C      0.61009584    -2.02992692    -1.17077374
C     -0.86157215    -2.43538029    -0.99010049
C      1.24165418    -2.76792935    -2.35631123
H      0.71477530     2.02833330    -0.13588548
H     -0.97860201     1.47017894    -0.22158465
H     -0.10215359     1.44189061     1.32601342
H      0.00452491    -0.30179577    -3.31935899
H     -0.18578869     1.21294622    -2.33944312
H      2.21758291     1.09759951    -1.61762099
H      2.47046119    -0.38706557    -2.63558134
H      1.15282734    -2.32870026    -0.26403116
H     -0.95204319    -3.51195927    -0.81255902
H     -1.30443893    -1.90885121    -0.14167161
H     -1.44672700    -2.19416467    -1.88520603
H      2.31832514    -2.59170545    -2.42730764
H      1.09321129    -3.84603057    -2.23989501
H      0.78409188    -2.48223298    -3.31036743
      20
Molecule      10733 -1843.30467265   COC1(CC1)C(C)O
C      0.63332641     0.10590663     1.15618271
O     -0.06074547     0.01886889    -0.07526366
C     -1.22856750    -0.76065706    -0.04199133
C     -1.43267265    -1.60863395    -1.26130046
C     -1.06687434    -2.25341930     0.06209146
C     -2.42135172    -0.06227516     0.61981242
C     -2.74014483     1.26946118    -0.05796750
O     -3.56182103    -0.91312208     0.67594349
H      1.57351578     0.62365167     0.95080729
H      0.07941561     0.67909888     1.91260690
H      0.85426610    -0.88807834     1.56793628
H     -2.43866953    -1.75599946    -1.63907711
H     -0.66373908    -1.54764125    -2.02228928
H     -0.05896788    -2.63999127     0.16308959
H     -1.83801715    -2.80686723     0.58371080
H     -2.16824320     0.12322796     1.67116624
H     -3.04010436     1.10533738    -1.10072932
H     -3.55558064     1.77819485     0.46341913
H     -1.86084285     1.91758440    -0.06976990
H     -3.99995638    -0.87064835    -0.18052696
      20
Molecule      10734 -1936.06688741   CC(C)(C#C)C1CC1
C      0.11368358     1.45289354     0.01083889
C     -0.02578032    -0.08830577     0.04649891
C      0.59190336    -0.62169337     1.35824773
C     -1.45251732    -0.44107067     0.02078871
C     -2.62088398    -0.72466748    -0.00304229
C      0.62879258    -0.66496613    -1.22048796
C      2.10613917    -0.94252756    -1.34009665
C      1.11426375    -2.08249736    -1.34744537
H      1.17214409     1.73148480     0.02169711
H     -0.34183586     1.86408394    -0.89429588
H     -0.37772445     1.90840903     0.87513915
H      0.07094123    -0.18460546     2.21409267
H      0.50171044    -1.70773697     1.43588944
H      1.64850900    -0.34819665     1.43186843
H     -3.65174853    -0.97813572    -0.02520242
H      0.16628752    -0.26328988    -2.11824852
H      2.60054281    -0.67430351    -2.26740630
H      2.73268969    -0.83271235    -0.46213450
H      1.08370182    -2.72338108    -0.47371025
H      0.92473563    -2.60313105    -2.27953623
      18
Molecule      10735 -1749.78881901   CC(C)(C#C)C1CO1
C     -0.07570205     1.45718602    -0.18500652
C      0.01135274    -0.06851309     0.05646542
C      0.73830925    -0.35974320     1.39008935
C     -1.34140431    -0.63033552     0.10221258
C     -2.45519493    -1.07668926     0.17612220
C      0.83089497    -0.68445383    -1.08182047
C      0.53976255    -1.97609175    -1.71107563
O      0.23619399    -0.74077318    -2.37155915
H      0.92863563     1.89384445    -0.20289592
H     -0.56208784     1.66261550    -1.14120467
H     -0.64877398     1.94096788     0.61024783
H      0.20045393     0.09634711     2.22508503
H      0.80638118    -1.43550510     1.57270480
H      1.75201361     0.05411334     1.36734442
H     -3.44106717    -1.46796851     0.22868401
H      1.86711744    -0.33719313    -1.08452330
H      1.35058221    -2.55336904    -2.15324055
H     -0.32649515    -2.54494149    -1.38210409
      19
Molecule      10736 -1810.88188589   CC(C)(C#C)N1CC1
C      0.37143168     1.51277853     0.21941732
C     -0.06239168     0.04989189     0.00836799
C      0.50377877    -0.84588533     1.12631960
C     -1.53479075    -0.02948588     0.01680137
C     -2.73603190    -0.10160335     0.00440724
N      0.55275694    -0.40284228    -1.25887725
C     -0.03630410    -1.51710105    -1.99149206
C     -0.11420863    -0.12784997    -2.52569411
H      1.46313454     1.56934724     0.20809203
H     -0.01915660     2.14913934    -0.57899545
H     -0.00037558     1.89193169     1.17478708
H      0.13519422    -0.52348297     2.10352468
H      0.20726528    -1.88679927     0.97284916
H      1.59545153    -0.78877203     1.11474324
H     -3.79665841    -0.15994996     0.00672917
H      0.67242080    -2.23201553    -2.39981615
H     -0.96588658    -1.94332855    -1.62061800
H     -1.09413409     0.34377182    -2.50006086
H      0.53628522     0.19571226    -3.33333749
      19
Molecule      10737 -1854.95752349   CC(C)(C#N)C1CC1
C      0.11570261     1.47303267     0.01416270
C     -0.01498612    -0.06802574     0.04358356
C      0.57772896    -0.61269877     1.36112794
C     -1.44937018    -0.41622015     0.00898065
N     -2.57329458    -0.68536716    -0.02078224
C      0.62922778    -0.64982108    -1.22419827
C      2.09867309    -0.97304653    -1.32445501
C      1.07306581    -2.08068687    -1.35988260
H      1.17503611     1.74524379     0.02392299
H     -0.33915115     1.88850423    -0.88892512
H     -0.37119711     1.92612335     0.88189660
H      0.04313812    -0.18612719     2.21355737
H      0.49626784    -1.69982987     1.42720756
H      1.63004209    -0.33026072     1.44814435
H      0.19179984    -0.22151540    -2.12197669
H      2.61248354    -0.70646649    -2.24125701
H      2.71501211    -0.89223215    -0.43649020
H      1.00894078    -2.73054083    -0.49476876
H      0.87706577    -2.58235932    -2.30055136
      18
Molecule      10738 -1731.86714858   CC(C)(C#N)C1CN1
C     -0.10311030     1.48274596    -0.13223510
C      0.02034195    -0.04844543     0.05005503
C      0.76827526    -0.37767371     1.36158490
C     -1.33270110    -0.62425174     0.10708978
N     -2.39658990    -1.07674810     0.13184544
C      0.78534120    -0.64520545    -1.13911783
C      0.59720563    -2.04062056    -1.59925316
N      0.15348603    -0.90556875    -2.43429051
H      0.89707644     1.92467652    -0.16848144
H     -0.62101618     1.72704234    -1.06279428
H     -0.65044866     1.93299273     0.69994918
H      0.26227096     0.06672511     2.22263867
H      0.83530692    -1.45724994     1.51492511
H      1.78296992     0.02882381     1.31161656
H      1.77798898    -0.20491946    -1.22539050
H      1.44111214    -2.59979530    -1.99219306
H     -0.16392142    -2.64128041    -1.10888718
H     -0.85834299    -0.81221392    -2.35795456
      17
Molecule      10739 -1667.90699093   CC(C)(C#N)C1CO1
C     -0.09587238     1.45388784    -0.18573368
C      0.02846701    -0.06652170     0.06408742
C      0.74856350    -0.34875718     1.40181495
C     -1.31978713    -0.65354769     0.11433622
N     -2.37618171    -1.11719059     0.18233767
C      0.83196213    -0.68941994    -1.08064453
C      0.52047157    -1.97530432    -1.71371611
O      0.22036560    -0.73014553    -2.35990173
H      0.90132244     1.90453527    -0.20535035
H     -0.58428704     1.64435297    -1.14370541
H     -0.67601988     1.93220135     0.60739037
H      0.20526957     0.10438604     2.23453478
H      0.83180173    -1.42262939     1.58745452
H      1.75536739     0.07922534     1.37539419
H      1.86999260    -0.34901362    -1.08661463
H      1.32199625    -2.55367113    -2.16985682
H     -0.34691909    -2.54252168    -1.38432479
      18
Molecule      10740 -1729.10359687   CC(C)(C#N)N1CC1
C      0.38116262     1.51843365     0.21951551
C     -0.04208402     0.05415663     0.00730645
C      0.49840279    -0.84600342     1.13243323
C     -1.52632885    -0.01845076     0.00974615
N     -2.67973308    -0.09322217    -0.03515476
N      0.54450793    -0.40565203    -1.25895676
C     -0.05972473    -1.51675118    -1.98718007
C     -0.12861769    -0.12737768    -2.52363977
H      1.47249453     1.57208934     0.21235454
H     -0.00497363     2.15344280    -0.58168268
H      0.00686738     1.89739414     1.17372245
H      0.12671039    -0.51750655     2.10616513
H      0.19514397    -1.88439646     0.97742700
H      1.58993970    -0.79645203     1.12674043
H      0.64141899    -2.23745933    -2.39696832
H     -0.99116915    -1.93616529    -1.61296733
H     -1.10465494     0.35236563    -2.49661721
H      0.52108389     0.18920595    -3.33395614
      18
Molecule      10741 -1732.15329289   CC(N)(C#N)C1CC1
C      0.12935870     1.46841999     0.03691621
C     -0.01780543    -0.06656228     0.04157411
N      0.50844149    -0.56619424     1.31550620
C     -1.45910002    -0.40728497     0.00819547
N     -2.58027576    -0.67985413    -0.05162725
C      0.61523132    -0.64691565    -1.23902325
C      2.08687194    -0.95540277    -1.32146426
C      1.07343074    -2.07432317    -1.33954310
H      1.19326654     1.72535614     0.04436749
H     -0.32096965     1.90096883    -0.85940084
H     -0.34648269     1.89753380     0.92058990
H      0.44044819    -1.57701055     1.37254705
H      1.48590523    -0.31012300     1.40972651
H      0.16868520    -0.23453751    -2.13949603
H      2.61061568    -0.70424140    -2.23663531
H      2.68907944    -0.84971344    -0.42496886
H      1.01223718    -2.70070062    -0.45564931
H      0.89071850    -2.60440822    -2.26689449
      17
Molecule      10742 -1609.91193829   CC(N)(C#N)C1CN1
C     -0.09050910     1.49486978    -0.13111593
C      0.01449492    -0.03237814     0.03809231
N      0.76930749    -0.32018153     1.26140075
C     -1.35801265    -0.60130321     0.08272059
N     -2.41791282    -1.06088220     0.14711176
C      0.78723140    -0.63731946    -1.13663987
C      0.59907017    -2.04334543    -1.57006457
N      0.15588765    -0.92464346    -2.42476660
H      0.91783904     1.91500015    -0.15045035
H     -0.60471417     1.74814408    -1.06092626
H     -0.64133704     1.94228633     0.70134901
H      0.30327400     0.08253451     2.06937989
H      0.82187754    -1.32319612     1.41293886
H      1.77857673    -0.19695426    -1.21316378
H      1.44529224    -2.60681285    -1.95133497
H     -0.16273217    -2.63725646    -1.07217611
H     -0.85626208    -0.83108132    -2.35458135
      16
Molecule      10743 -1545.85451668   CC(N)(C#N)C1CO1
C     -0.08572357     1.46432017    -0.19240708
C      0.01132661    -0.05259305     0.04770020
N      0.74522512    -0.29803029     1.29382663
C     -1.35713472    -0.62513331     0.08674085
N     -2.41092695    -1.09024592     0.18804250
C      0.81957447    -0.68834995    -1.08533445
C      0.51401163    -1.99444725    -1.68080372
O      0.19611429    -0.76933686    -2.35510226
H      0.92119957     1.88927839    -0.18622661
H     -0.56065389     1.66472560    -1.15482780
H     -0.67467221     1.94463925     0.59420659
H      0.29056228     0.18185313     2.06522163
H      0.73644761    -1.28897131     1.51886304
H      1.85105937    -0.33480225    -1.08819134
H      1.31823263    -2.57518604    -2.12866767
H     -0.34592040    -2.56189528    -1.33201594
      18
Molecule      10744 -1752.57998113   CC(O)(C#C)C1CC1
C      0.15722165     1.41553293     0.08989307
C     -0.04212829    -0.10473100     0.00819031
O      0.57471033    -0.64158076     1.18520829
C     -1.47532763    -0.43831882    -0.00018796
C     -2.63924650    -0.74021627    -0.00235555
C      0.61529971    -0.66012051    -1.26178030
C      2.09881429    -0.90719008    -1.29953012
C      1.13506968    -2.06967231    -1.32438501
H      1.22698557     1.63160572     0.14909352
H     -0.25567946     1.90608551    -0.79505450
H     -0.33621545     1.81280738     0.97940666
H      0.17110960    -1.49733810     1.36256809
H     -3.66952320    -0.99874265    -0.00321872
H      0.15913957    -0.27763153    -2.17011073
H      2.64041588    -0.65533268    -2.20434290
H      2.64696816    -0.75206922    -0.37756650
H      1.07950830    -2.67778357    -0.42811975
H      1.00070843    -2.62348689    -2.24658514
      17
Molecule      10745 -1628.15865863   CC(O)(C#C)C1CN1
C     -0.11174194     1.59395494     0.04418760
C      0.05027094     0.06442769    -0.01414577
O      0.83575432    -0.39319239     1.09437428
C     -1.26882104    -0.58731598     0.00978419
C     -2.35178957    -1.10633945     0.06444801
C      0.80441709    -0.33869329    -1.28400416
C      2.28540099    -0.36945019    -1.29512925
N      1.50292245    -1.62131211    -1.35410180
H      0.87685321     2.05834207     0.07558589
H     -0.65288216     1.96170422    -0.83236401
H     -0.67205822     1.88546451     0.93715732
H      0.25480997    -0.45917740     1.85862278
H     -3.30421501    -1.57565080     0.09957200
H      0.27135468    -0.06629691    -2.19164702
H      2.82232120    -0.11850307    -2.20548677
H      2.80168474    -0.13483122    -0.37009063
H      1.49584891    -2.03030003    -0.42115876
      16
Molecule      10746 -1563.48188517   CC(O)(C#C)C1CO1
C     -0.05868835     1.46638884    -0.17940199
C     -0.03530884    -0.05523514     0.00981289
O      0.66988025    -0.29206325     1.23253756
C     -1.40247314    -0.58768810     0.08626707
C     -2.51238669    -1.03775412     0.18905046
C      0.76356709    -0.69757748    -1.12912747
C      0.44652925    -2.00064289    -1.72410077
O      0.15101567    -0.77672753    -2.40807554
H      0.96716711     1.84564474    -0.17681932
H     -0.53406897     1.71770238    -1.12978724
H     -0.60983542     1.93620270     0.63754761
H      0.58000615    -1.22800792     1.44479283
H     -3.49851227    -1.42374964     0.27419001
H      1.80158414    -0.36089601    -1.13257078
H      1.24651591    -2.59598777    -2.16137226
H     -0.42362596    -2.55213864    -1.37576377
      17
Molecule      10747 -1669.95580934   CC(O)(C#N)C1CC1
C      0.16663094     1.43249981     0.09074470
C     -0.03645499    -0.08552638     0.00966171
O      0.53231245    -0.62342897     1.19760610
C     -1.48906142    -0.39402950    -0.02020218
N     -2.61321708    -0.66188909    -0.04225710
C      0.60813860    -0.65714580    -1.25636994
C      2.08780894    -0.92682231    -1.28744840
C      1.10850279    -2.07492699    -1.31749919
H      1.23838375     1.63710781     0.14398556
H     -0.24699035     1.92471975    -0.79247308
H     -0.31849255     1.83256122     0.98328796
H      0.24341958    -1.53786202     1.29159049
H      0.15966428    -0.26806025    -2.16557295
H      2.63481095    -0.67979186    -2.18994822
H      2.63568417    -0.77843329    -0.36414925
H      1.04400679    -2.69068915    -0.42665456
H      0.96430797    -2.62286424    -2.24128058
      16
Molecule      10748 -1544.69362416   CC(O)(C#N)C1CN1
C     -0.13015231     1.50938133     0.07088287
C      0.08064045    -0.01008780    -0.02744019
O      0.87037867    -0.49848103     1.04917006
C     -1.24088964    -0.69042461    -0.00833448
N     -2.27589711    -1.20193486     0.04152886
C      0.81050116    -0.37326997    -1.32075378
C      2.29191580    -0.35373843    -1.36191073
N      1.55095552    -1.62807272    -1.43061476
H      0.84604743     1.99887410     0.09198748
H     -0.69874514     1.87988137    -0.78645092
H     -0.68231139     1.76721177     0.97970602
H      0.39496814    -0.35139798     1.87374284
H      0.24633999    -0.10202094    -2.20972076
H      2.79786997    -0.06431994    -2.27818623
H      2.81895059    -0.11853676    -0.44314459
H      1.58166299    -2.06966647    -0.51367205
      15
Molecule      10749 -1480.24212660   CC(O)(C#N)C1CO1
C     -0.06573492     1.47600142    -0.17515358
C     -0.01454441    -0.04281954     0.01618818
O      0.64947247    -0.27774393     1.25015505
C     -1.39135116    -0.59099176     0.06842650
N     -2.44875826    -1.05009333     0.14702946
C      0.77810316    -0.69170984    -1.12061472
C      0.44513352    -1.99198213    -1.71655724
O      0.15503602    -0.76071763    -2.39147443
H      0.95548782     1.86577493    -0.17198745
H     -0.54342057     1.71883775    -1.12639232
H     -0.62262221     1.93960214     0.64133707
H      0.66986216    -1.22869168     1.41068546
H      1.81724911    -0.35912393    -1.12363051
H      1.23873878    -2.58893213    -2.16193488
H     -0.42743224    -2.54122528    -1.36985093
      20
Molecule      10750 -1912.49135666   CC(C)(C=O)C1CC1
C      0.13900078     1.49733337     0.03635590
C     -0.00899841    -0.02930628     0.05968308
C      0.56891899    -0.61036288     1.36517513
C     -1.48436331    -0.42234727     0.01274149
O     -2.41046185     0.34159075    -0.07510530
C      0.61666960    -0.63009018    -1.20776442
C      2.07961247    -0.97622313    -1.33855242
C      1.04350434    -2.07163195    -1.35089299
H      1.19700301     1.77552301     0.05139824
H     -0.31819985     1.92071517    -0.86176196
H     -0.35478631     1.95256096     0.89925110
H      0.09059607    -0.13952529     2.22954683
H      0.40919589    -1.68999337     1.44593952
H      1.64290447    -0.41761536     1.43826530
H     -1.65289484    -1.52406622     0.05570503
H      0.17968355    -0.20150354    -2.10708449
H      2.57700567    -0.71858347    -2.26693495
H      2.71543409    -0.89778762    -0.46408220
H      0.99625339    -2.71966043    -0.48319716
H      0.82755437    -2.57545763    -2.28644043
      18
Molecule      10751 -1725.40066350   CC(C)(C=O)C1CO1
C      0.04246180     1.56027714    -0.32946844
C      0.01673827     0.04676672    -0.00955725
C      0.57986278    -0.23774725     1.38744915
C     -1.44114135    -0.39526710    -0.10873622
O     -2.09902326    -0.79614047     0.81762215
C      0.85820123    -0.67534693    -1.05938587
C      0.54583667    -2.00732844    -1.59000248
O      0.30901445    -0.82812105    -2.36857223
H      1.07313817     1.92951492    -0.31110266
H     -0.36971982     1.76052077    -1.32305914
H     -0.53398540     2.12656926     0.40825326
H     -0.00615307     0.28161439     2.14918001
H      0.54462437    -1.30611686     1.61691571
H      1.61903289     0.09884295     1.46077899
H     -1.87743504    -0.29242998    -1.12497023
H      1.90668721    -0.36745674    -1.05576582
H      1.34738822    -2.64940658    -1.95073126
H     -0.34769682    -2.53020758    -1.25066128
      19
Molecule      10752 -1783.94917948   CC(C)(C=O)N1CC1
C      0.63607462     1.48183987     0.24964266
C     -0.02909714     0.10407750     0.04960548
C      0.57727461    -0.92154779     1.02996401
C     -1.50064940     0.26694322     0.44035712
O     -2.46554809     0.06558455    -0.25212451
N      0.28356405    -0.34310631    -1.30418675
C     -0.50270885    -1.34111653    -2.01809516
C     -0.46771063     0.07942123    -2.47934351
H      1.71068831     1.38811195     0.07503901
H      0.23583267     2.21311262    -0.45903842
H      0.47719300     1.86063970     1.26391451
H      0.41641566    -0.62519670     2.07101213
H      0.13490638    -1.91099219     0.87998897
H      1.65235680    -0.99587400     0.84902201
H     -1.62608996     0.61283959     1.49575679
H      0.08093474    -2.10077329    -2.53272963
H     -1.43887744    -1.68317794    -1.58997645
H     -1.38141759     0.64896178    -2.34722110
H      0.14167277     0.36523103    -3.33347107
      18
Molecule      10753 -1728.54134839   CC(O)(C=O)C1CC1
C      0.28232502     1.40711218     0.24858235
C     -0.01735088    -0.09126421     0.09991504
O      0.56242077    -0.71392692     1.24243365
C     -1.54225592    -0.25180421     0.17757007
O     -2.28726996    -0.29687709    -0.76520687
C      0.51446393    -0.63643910    -1.21813576
C      1.98842344    -0.84324778    -1.42892908
C      1.06470941    -2.03457939    -1.34556022
H      1.36458840     1.55114270     0.29998961
H     -0.11263634     1.96228746    -0.60579866
H     -0.16242529     1.80246893     1.16675522
H      0.35301173    -1.65403796     1.21425515
H     -1.91260643    -0.30772179     1.22844190
H     -0.06320801    -0.28405814    -2.06590569
H      2.41753714    -0.57921142    -2.38883820
H      2.63880801    -0.67423920    -0.57762496
H      1.14824874    -2.65823651    -0.46122134
H      0.83426128    -2.58715091    -2.24915022
      17
Molecule      10754 -1602.48410871   CC(O)(C=O)C1CN1
C      0.05318262     1.59018009     0.20193781
C      0.08738676     0.05818747     0.10131299
O      0.86430297    -0.39948069     1.20447750
C     -1.35829901    -0.43008923     0.26081584
O     -2.14660057    -0.55781757    -0.63634389
C      0.66034362    -0.38777931    -1.24365149
C      2.10239986    -0.23394339    -1.53378529
N      1.51587040    -1.57823266    -1.35115756
H      1.07777220     1.96943083     0.22865858
H     -0.46384459     2.01542708    -0.66172707
H     -0.45762672     1.91048738     1.11509287
H      0.65020727    -1.32284728     1.37917337
H     -1.63379794    -0.63432529     1.32357979
H     -0.05816391    -0.29209182    -2.05257441
H      2.43466859    -0.00753900    -2.54259221
H      2.73835729     0.14986470    -0.74076802
H      1.76753551    -1.89223920    -0.41572102
      16
Molecule      10755 -1538.73981432   CC(O)(C=O)C1CO1
C      0.33519394     1.31911411     0.20645344
C     -0.17636660    -0.10869728    -0.00157661
O      0.22139805    -0.98967866     1.03874823
C     -1.71132326    -0.13537088     0.02938297
O     -2.40114112     0.69224636    -0.50403437
C      0.24863175    -0.62283186    -1.38116951
C      1.30189869    -1.63034359    -1.55322305
O     -0.07640505    -1.97523598    -1.69060873
H      1.41890396     1.37032403     0.05303903
H     -0.15133664     1.99827213    -0.49712859
H      0.10546214     1.65346811     1.22185305
H      1.12763579    -0.77894912     1.28372166
H     -2.12766002    -1.00350111     0.58084829
H      0.05543843     0.08186930    -2.19087220
H      1.88496188    -1.64367515    -2.47299148
H      1.79060607    -2.04975836    -0.67685468
      22
Molecule      10756 -2030.98459721   CC(C)(CO)C1CC1
C      0.11938911     1.55968452     0.27869966
C      0.07514487     0.03235315     0.10092687
C      0.65306987    -0.64222290     1.36061962
C     -1.38716271    -0.41053333    -0.09359897
O     -2.14553212    -0.05220983     1.05454465
C      0.85606386    -0.46395411    -1.11885988
C      0.85003875     0.21883993    -2.46523373
C      2.11188564     0.18980692    -1.63710732
H      1.13000975     1.90672649     0.51272623
H     -0.22526307     2.08779400    -0.61642430
H     -0.53676229     1.84965095     1.10223649
H      0.07751849    -0.36660491     2.24735134
H      0.62613702    -1.73411087     1.26866365
H      1.69566333    -0.34537047     1.51234375
H     -1.79112173     0.06882579    -0.99887184
H     -1.41563270    -1.50041014    -0.25581036
H     -3.05758697    -0.31662461     0.90708693
H      0.86785922    -1.55117572    -1.17439428
H      0.79654285    -0.40169616    -3.35325406
H      0.34055237     1.17079098    -2.56471278
H      2.43332479     1.12251886    -1.18787705
H      2.92795973    -0.44956952    -1.95555117
      20
Molecule      10757 -1844.57286929   CC(C)(CO)C1CO1
C     -0.17987078     1.64608381     0.05027267
C      0.05601445     0.12450561     0.05632065
C      0.83625368    -0.29940803     1.31081058
C     -1.29686837    -0.61370462     0.02196315
O     -2.06193559    -0.23185472     1.15636900
C      0.78207582    -0.25314423    -1.23013626
C      2.22848648    -0.47309095    -1.34851702
O      1.31778249    -1.57598786    -1.34092960
H      0.77048607     2.18876384     0.07708577
H     -0.72277078     1.96075929    -0.84862900
H     -0.77397519     1.94031676     0.91800296
H      0.19325249    -0.21331701     2.18904780
H      1.16873900    -1.33798720     1.22349756
H      1.71407888     0.33428469     1.46969209
H     -1.82646481    -0.35760706    -0.91059242
H     -1.11009333    -1.69755392     0.01225962
H     -2.86280650    -0.76278566     1.17121669
H      0.26408805     0.07447400    -2.13552625
H      2.72278627    -0.28407841    -2.30065133
H      2.86806379    -0.39469501    -0.47261438
      21
Molecule      10758 -1903.49663594   CC(C)(CO)N1CC1
C      0.34976793     1.38973214     0.04321761
C     -0.04667416    -0.09142369     0.13303718
C      0.41811123    -0.67188241     1.48032352
C     -1.58195902    -0.23887572     0.01266613
O     -2.30328492     0.40131145     1.05367496
N      0.48399551    -0.73293396    -1.08631106
C      1.85120255    -1.22522866    -1.14719221
C      0.69803892    -2.17027247    -1.16715937
H      1.43826288     1.49862672     0.07780911
H     -0.00133983     1.82498495    -0.89738663
H     -0.06361143     1.96035791     0.88112086
H     -0.16274163    -0.20546629     2.27971602
H      0.24663985    -1.75067437     1.54724608
H      1.47730984    -0.47602761     1.67137187
H     -1.88952978     0.12048636    -0.97886542
H     -1.84535517    -1.30038408     0.07475174
H     -2.27924383     1.34863071     0.89039488
H      2.39537807    -0.99188574    -2.05884298
H      2.45803542    -1.21626214    -0.24438823
H      0.55339184    -2.78532033    -0.28197936
H      0.37950351    -2.63798354    -2.09521774
      20
Molecule      10759 -1850.18029390   CC(O)(CO)C1CC1
C      0.09338330     1.53318629     0.28932470
C     -0.02000435     0.02813213     0.02757648
O      0.35645672    -0.69378170     1.21756798
C     -1.49389451    -0.37690078    -0.16664145
O     -2.27149746    -0.10399725     0.98057233
C      0.80764362    -0.48854609    -1.13945786
C      0.94449523     0.23246648    -2.45695261
C      2.13818793     0.10261640    -1.54535141
H      1.10207616     1.80490905     0.61765997
H     -0.14319982     2.12270894    -0.60134627
H     -0.61368773     1.80731291     1.07441246
H      1.26977208    -0.46957481     1.42297710
H     -1.92844410     0.18803860    -0.99671276
H     -1.52942682    -1.44627269    -0.42782061
H     -1.77679379    -0.48098366     1.71896906
H      0.74970968    -1.57154575    -1.20970193
H      0.91678363    -0.36026597    -3.36449883
H      0.49738463     1.21480597    -2.55985061
H      2.48439848     1.00127784    -1.04697671
H      2.93266854    -0.58015626    -1.82552458
      19
Molecule      10760 -1727.44195180   CC(O)(CO)C1CN1
C     -0.11407358     1.64462862    -0.02926764
C      0.02187097     0.11533284    -0.03933803
O      0.74360051    -0.32391390     1.10933355
C     -1.35961458    -0.56132038    -0.01822260
O     -1.93694698    -0.27841829     1.25584927
C      0.78786068    -0.35149779    -1.26926053
C      2.26711962    -0.40257065    -1.26618984
N      1.47423487    -1.64982663    -1.25795795
H      0.87338942     2.10101405     0.07175078
H     -0.57172645     2.00629291    -0.95647628
H     -0.73954659     1.96553268     0.80812217
H      0.09428553    -0.35652630     1.82403827
H     -1.98744624    -0.17527488    -0.83392896
H     -1.23100580    -1.64256359    -0.15963491
H     -2.67384494    -0.87752387     1.40132116
H      0.27962507    -0.12757595    -2.20587790
H      2.81791378    -0.21220873    -2.18292437
H      2.77554367    -0.12083376    -0.34972510
H      1.45724994    -1.98683120    -0.29596816
      18
Molecule      10761 -1665.75400594   CC(O)(CO)C1CO1
C     -0.16034963     1.66062278    -0.00598781
C     -0.04081105     0.13929361    -0.05163636
O      0.61706611    -0.27730412     1.14797070
C     -1.43097726    -0.53471221    -0.07611628
O     -2.13103425    -0.28653716     1.12246351
C      0.77043348    -0.31793022    -1.25597962
C      2.23461237    -0.36956374    -1.22956610
O      1.45230552    -1.56765407    -1.07724209
H      0.81794002     2.11458325     0.16929034
H     -0.56351917     2.04463129    -0.94853550
H     -0.83886656     1.95117224     0.79897929
H      0.96503965    -1.16185343     0.95719923
H     -2.03853232    -0.13967370    -0.89818618
H     -1.29447848    -1.61569154    -0.24905048
H     -1.48380048    -0.43498595     1.82525826
H      0.27284600    -0.21461541    -2.22096322
H      2.79383354    -0.30357196    -2.16031538
H      2.75982753    -0.04975018    -0.33321637
      24
Molecule      10762 -2217.89205761   CCC(C)(C)C1CC1
C     -0.21898625     1.47524921     0.12891342
C     -0.03239849    -0.02566321    -0.12087181
C      0.81197689    -0.43434216    -1.35842255
C      0.19261344     0.14473218    -2.64242241
C      2.26109072     0.07538541    -1.22261775
C      0.86142482    -1.96787527    -1.36883123
C     -0.18544761    -2.85204818    -1.99771375
C      1.20973331    -2.80163512    -2.57539417
H      0.73646246     1.99172831     0.26329019
H     -0.75094369     1.96577594    -0.69198180
H     -0.80667578     1.63667138     1.03836887
H      0.43087515    -0.47489100     0.76774132
H     -1.01887446    -0.49710333    -0.21539969
H      0.25470805     1.23657550    -2.64248954
H      0.71817868    -0.20297202    -3.53701886
H     -0.86398874    -0.12303280    -2.74335095
H      2.72529793    -0.29821070    -0.30287664
H      2.86961880    -0.26904825    -2.06505537
H      2.30999903     1.16854794    -1.20196951
H      1.26521166    -2.35690463    -0.43557827
H     -0.49570861    -3.74339187    -1.46303373
H     -0.97848845    -2.39022501    -2.57527025
H      1.33469354    -2.30922529    -3.53359192
H      1.86199865    -3.65708147    -2.43596293
      22
Molecule      10763 -2031.57822116   CCC(C)(C)C1CO1
C     -0.00982742     1.45080156     0.24608129
C      0.12785796    -0.04485253    -0.05728082
C      0.73405508    -0.42941172    -1.43528489
C     -0.12377519     0.11480276    -2.59315019
C      2.17885813     0.08015952    -1.55951105
C      0.67731906    -1.95459894    -1.50490347
C      1.68508684    -2.82310149    -2.12650289
O      1.59492592    -2.70214710    -0.70324175
H      0.95743562     1.96225673     0.25366054
H     -0.65235206     1.96121159    -0.47817382
H     -0.45805688     1.59294510     1.23454251
H      0.74093598    -0.51707360     0.71961916
H     -0.86454698    -0.50963684     0.01750581
H     -0.10870051     1.20807262    -2.62144698
H      0.25069931    -0.24482152    -3.55756141
H     -1.16895324    -0.20181431    -2.50027829
H      2.82670469    -0.41066287    -0.82771588
H      2.58315527    -0.10877907    -2.55897427
H      2.22773919     1.15945473    -1.39428977
H     -0.34250988    -2.34737078    -1.46469271
H      1.38430385    -3.78874875    -2.53165513
H      2.58144519    -2.39738240    -2.57091511
      22
Molecule      10764 -2034.87578342   CCC(C)(O)C1CC1
C     -0.06624583     1.51655575     0.16177615
C     -0.07253338     0.00714204    -0.09259122
C      0.72891843    -0.45063969    -1.33524839
C      0.21657686     0.22339235    -2.60999506
O      2.09382246    -0.01274626    -1.21715022
C      0.69523667    -1.97764374    -1.39226510
C     -0.25248340    -2.77548783    -2.25440592
C      1.22313290    -2.76421207    -2.56318344
H      0.95880212     1.89694466     0.16583213
H     -0.62603983     2.06286581    -0.60340384
H     -0.52343230     1.74771753     1.12880691
H      0.35543522    -0.50422499     0.78117298
H     -1.10164067    -0.36247630    -0.18388821
H      0.44019239     1.29137635    -2.57065622
H      0.70981599    -0.17962051    -3.49803783
H     -0.86406948     0.10062277    -2.71957355
H      2.51409131    -0.54905922    -0.53633907
H      0.89893637    -2.42261705    -0.41872698
H     -0.69116456    -3.67456580    -1.83550575
H     -0.90887423    -2.23839942    -2.92942868
H      1.55483700    -2.21836853    -3.43908345
H      1.80293090    -3.65715370    -2.35647278
      21
Molecule      10765 -1912.98583413   CCC(C)(O)C1CN1
C      0.13408545     1.44809090    -0.27605620
C     -0.05008977    -0.04503198     0.01269932
C     -1.51848247    -0.52387497     0.11158467
C     -2.24779152     0.07329118     1.32274796
O     -2.22337288    -0.20594194    -1.09492719
C     -1.52861735    -2.04680414     0.20938749
C     -2.69888230    -2.84105035    -0.22788022
N     -1.44003939    -2.87016856    -1.00260755
H      1.19692416     1.69313770    -0.35938422
H     -0.33393637     1.73018385    -1.22562792
H     -0.28439037     2.08162756     0.51270475
H      0.43279701    -0.62648877    -0.78057187
H      0.46231945    -0.30654276     0.94670846
H     -2.25404492     1.16832829     1.28955196
H     -3.28358504    -0.27498611     1.34282050
H     -1.76455014    -0.22587114     2.25848109
H     -2.34983627     0.74647377    -1.12717485
H     -0.92932623    -2.42121275     1.03768328
H     -2.94795130    -3.76816179     0.28091498
H     -3.53985291    -2.30077257    -0.65058125
H     -1.55699409    -2.25302591    -1.80443022
      20
Molecule      10766 -1851.78358059   CCC(C)(O)C1CO1
C     -0.28350303     1.46366539     0.01955195
C      0.04337997    -0.03100864     0.05907435
C      0.90839671    -0.46584749     1.26664701
C      2.29401901     0.18103794     1.26389499
O      0.27767136    -0.08979301     2.48663385
C      1.04522378    -1.98824905     1.23188591
C      1.22260905    -2.77895696     2.45201911
O     -0.06017477    -2.69936310     1.80480767
H      0.60567228     2.07233973    -0.17137416
H     -1.00487755     1.67990573    -0.77414214
H     -0.71302907     1.78399477     0.97226351
H     -0.88969260    -0.60773838     0.10160232
H      0.54818307    -0.33421525    -0.86748546
H      2.20942655     1.26778651     1.33563785
H      2.87584402    -0.17004279     2.12015768
H      2.83843066    -0.06338507     0.34632046
H     -0.45875516    -0.70718740     2.60072158
H      1.40093589    -2.40471695     0.28865245
H      1.70223965    -3.75435368     2.39967977
H      1.28286194    -2.26623740     3.40846233
      22
Molecule      10767 -2026.94406374   COC(C)(C)C1CC1
C      0.07377253     1.44849177     0.21084911
O     -0.00251472     0.04948281     0.06853988
C     -1.30228785    -0.54548369    -0.09881704
C     -2.19588200    -0.27082958     1.12374477
C     -1.97126745    -0.02945291    -1.38090164
C     -0.97915212    -2.03689955    -0.13971799
C     -1.93810790    -3.08506302    -0.64078858
C     -0.66269774    -2.79983915    -1.39738151
H      1.13479602     1.68774037     0.32433604
H     -0.30534506     1.99023020    -0.66752974
H     -0.45648118     1.81925372     1.09962686
H     -2.45970807     0.78721676     1.21106372
H     -3.12673126    -0.83926373     1.04196237
H     -1.68648591    -0.57727072     2.04232935
H     -1.28371769    -0.09394396    -2.22804093
H     -2.87200219    -0.60343906    -1.61561795
H     -2.27869411     1.01414454    -1.27107622
H     -0.39252564    -2.32171661     0.72929826
H     -2.01879737    -4.01108689    -0.08196438
H     -2.87099705    -2.76542427    -1.09308657
H     -0.74986847    -2.29159738    -2.35062924
H      0.13816476    -3.52994535    -1.36033982
      21
Molecule      10768 -1905.57055473   COC(C)(C)C1CN1
C     -0.00645122     1.37120066     0.15645951
O      0.13449908    -0.02609770     0.03298023
C      0.72244355    -0.54257862    -1.16802553
C     -0.13866778    -0.20259007    -2.39603066
C      2.16472566    -0.04438188    -1.34679769
C      0.73632578    -2.05957793    -0.97409744
C      0.98143243    -2.67097300     0.35155575
N     -0.35863602    -2.73532836    -0.26982565
H      0.95800209     1.89563428     0.12654075
H     -0.66048058     1.79998770    -0.61454267
H     -0.46427627     1.54924582     1.13288748
H     -0.14250631     0.87017574    -2.60943358
H      0.25397721    -0.71092344    -3.28178166
H     -1.16935727    -0.53404234    -2.24181955
H      2.74151240    -0.21665879    -0.43402340
H      2.64963185    -0.58535199    -2.16529533
H      2.20378918     1.02123340    -1.59215588
H      1.08140084    -2.59061468    -1.85961338
H      1.50174028    -3.62203340     0.42331105
H      1.11601581    -2.00032884     1.19375183
H     -0.93169568    -2.01408409     0.16514874
      20
Molecule      10769 -1840.38047852   COC(C)(C)C1CO1
C      0.10654378     1.40154808    -0.01021651
O     -0.04883336     0.03612027    -0.32176667
C     -1.32775317    -0.55969312    -0.10250784
C     -1.85080814    -0.30443238     1.31991998
C     -2.33289505    -0.08766403    -1.16652861
C     -1.11306874    -2.06259751    -0.26961663
C      0.08816474    -2.64618037    -0.87419325
O     -0.11956270    -2.67712114     0.54318527
H      1.11166113     1.67816196    -0.33889790
H     -0.61487358     2.04422182    -0.53492316
H      0.02959726     1.60048445     1.06697156
H     -2.10085572     0.74798394     1.47996209
H     -2.75935646    -0.88870447     1.49549654
H     -1.09959110    -0.61108243     2.05207158
H     -1.93833955    -0.27393528    -2.16944024
H     -3.28600455    -0.61587721    -1.06356850
H     -2.54033168     0.98170578    -1.06940692
H     -2.04702214    -2.62519263    -0.33050386
H      0.02193201    -3.61151535    -1.37482124
H      0.88188379    -1.98421896    -1.20577921
      20
Molecule      10770 -1925.61195215   CC1C(C)C(=O)C1C
C     -0.25163429     1.56584872    -0.02553782
C      0.01379110     0.06429739     0.01147889
C      1.20845401    -0.41807730    -0.89655190
C      1.70091556     0.37299369    -2.09935800
C      2.05362984    -0.43127173     0.38503860
O      3.22481591    -0.29362918     0.60292879
C      0.80572275    -0.43564025     1.27928587
C      0.83279618     0.33513312     2.59086190
H      0.65841882     2.15059029     0.14764153
H     -0.65599625     1.86745949    -0.99695088
H     -0.97777780     1.85343149     0.74136005
H     -0.91794234    -0.47858169    -0.16535995
H      1.02511025    -1.46134287    -1.18575075
H      1.89654407     1.41810829    -1.84449251
H      2.63779775    -0.05413867    -2.46930235
H      0.97341181     0.35197978    -2.91712515
H      0.53403600    -1.48275855     1.46739018
H      1.10361860     1.38353946     2.43923673
H     -0.13911730     0.30342124     3.09367859
H      1.57648121    -0.10040095     3.26487377
      18
Molecule      10771 -1738.69445160   CC1C(C)C(=O)C1O
C     -0.17667218     1.48787237     0.20934813
C     -0.01863979    -0.01694021     0.03254483
C      0.84103803    -0.46677624    -1.21400495
C      0.96158121     0.38151494    -2.46993914
C      2.01206715    -0.49077236    -0.22920787
O      3.15499103    -0.12190274    -0.28792678
C      1.08943077    -0.63450967     0.97762423
O      1.47176376     0.00656800     2.15576107
H      0.78270578     2.01158252     0.13635233
H     -0.84519683     1.90723160    -0.54827998
H     -0.59066662     1.70949311     1.19655242
H     -0.98515885    -0.51933033     0.10691321
H      0.56527204    -1.49642143    -1.47121160
H      1.26216606     1.40591708    -2.23516421
H      1.71877627    -0.03777192    -3.13906107
H      0.01299400     0.41854059    -3.01446406
H      0.84781548    -1.68502167     1.18399683
H      2.31300365     0.44547870     1.97452119
      19
Molecule      10772 -1820.45642537   CC1C(C)C(=O)N1C
C     -0.06743918     1.65038099     0.13482289
C      0.03187856     0.13441350     0.03320374
C      0.73594959    -0.50790463    -1.21714340
C      1.30483305     0.37742696    -2.31789282
C      1.74500119    -1.08272739    -0.19557914
O      2.72735132    -1.78033444    -0.23680241
N      1.08654577    -0.48497922     0.84937894
C      1.28483724    -0.57742084     2.27206533
H      0.90104465     2.12973601    -0.03218982
H     -0.77802020     2.03815015    -0.60215147
H     -0.42544159     1.94949582     1.12570337
H     -0.95311006    -0.31162484     0.22975421
H      0.12673268    -1.30637689    -1.65243924
H      1.94089447     1.17207863    -1.91780829
H      1.91950940    -0.22596742    -2.99230526
H      0.50974095     0.84160659    -2.91034953
H      2.18128985    -1.17909161     2.44117630
H      1.43286804     0.40891835     2.72747702
H      0.43495038    -1.06380487     2.76846486
      16
Molecule      10773 -1551.29188623   CC1C(O)C(=O)C1O
C     -0.13224045     1.43802400    -0.00742457
C     -0.03210165    -0.07936762     0.00265411
C      1.12484264    -0.65609215    -0.92057926
O      1.61761026     0.07363289    -1.99757303
C      1.94206589    -0.60833689     0.36277181
O      3.00990402    -0.08233290     0.56198288
C      0.72187596    -0.66813038     1.27088661
O      0.79781788     0.04906598     2.46045708
H      0.83885273     1.91137883     0.17365291
H     -0.49384435     1.79065921    -0.97651103
H     -0.81549262     1.78105276     0.77343205
H     -0.99970009    -0.54984183    -0.17784452
H      0.87166502    -1.67066034    -1.24467611
H      2.38677749     0.56393663    -1.67797546
H      0.37194802    -1.68559039     1.47289302
H      1.62916568     0.54162548     2.44048241
      17
Molecule      10774 -1632.33473415   CC1C(O)C(=O)N1C
C     -0.02772069     1.60926972     0.01029302
C     -0.01498064     0.08943647    -0.00701258
C      0.66487900    -0.59293456    -1.24271911
O      1.13126629     0.27935299    -2.24036800
C      1.72432090    -1.09278080    -0.23327139
O      2.77119100    -1.68851750    -0.31325416
N      1.03516120    -0.54751177     0.81286419
C      1.29644101    -0.54415674     2.22940440
H      0.94918989     2.00856250    -0.27049296
H     -0.76575232     1.98570062    -0.70410153
H     -0.29650783     1.98665248     1.00233259
H     -1.01206992    -0.31119344     0.21532366
H      0.05903030    -1.40470415    -1.66725734
H      2.00729744    -0.02810743    -2.49993310
H      2.21466705    -1.11143325     2.39920314
H      1.43640919     0.47372990     2.61171344
H      0.47921070    -1.01599555     2.78858391
      18
Molecule      10775 -1739.98712111   CC1C(O)C(C)C1=O
C     -1.11507235     1.09984327    -0.43318203
C     -0.11989633    -0.04831592    -0.37133139
C      0.87765797    -0.30663861    -1.54535802
O      1.06991951     0.90038891    -2.25420816
C      2.02102417    -0.60638855    -0.50903367
C      3.42159747    -0.05645335    -0.72845886
C      1.11642999     0.07236495     0.53640521
O      1.32764874     0.61247759     1.58378156
H     -0.62438767     2.01762675    -0.76210116
H     -1.93184192     0.88129999    -1.12761831
H     -1.54433381     1.27337777     0.55789162
H     -0.62494677    -0.99214663    -0.12745314
H      0.61819371    -1.12985458    -2.22152843
H      1.79928885     0.77628431    -2.86970898
H      2.04820451    -1.68355626    -0.29892898
H      3.37895555     0.99500875    -1.02575889
H      3.99971276    -0.11679124     0.19791338
H      3.96160274    -0.61667085    -1.49952359
      16
Molecule      10776 -1553.92993603   CC1C(O)C(O)C1=O
C      0.10764594     1.65309948     0.04238360
C      0.11509316     0.13425789     0.00004246
C      0.77100255    -0.62355022    -1.21079049
O      1.82295774     0.11840753    -1.76966157
C      1.34048531    -1.69485017    -0.21285871
O      2.66306876    -2.10700170    -0.43514916
C      1.12768351    -0.62417445     0.86446595
O      1.78523766    -0.35838767     1.83201482
H      1.08609056     2.04169124    -0.24639799
H     -0.64108317     2.06164293    -0.64255772
H     -0.12281073     2.00483474     1.05202178
H     -0.88606629    -0.28131101     0.17254820
H      0.07966669    -0.99125774    -1.97672323
H      2.59224133    -0.47044340    -1.76983722
H      0.66519637    -2.55257774    -0.10704288
H      3.18260011    -1.79366245     0.31771118
      19
Molecule      10777 -1795.12575064   CC1N(C)C(C)C1=O
C     -0.26394275     1.55305529    -0.10469515
C      0.00622058     0.04890937    -0.22115900
N      0.66162273    -0.47744328    -1.44439424
C      0.58417811     0.20851812    -2.71274900
C      1.95746957    -0.76351760    -0.77967907
C      3.16866706     0.12384479    -1.08724258
C      1.25283596    -0.42651731     0.54699478
O      1.56887407    -0.45950080     1.69909008
H      0.63078810     2.15067426    -0.30317792
H     -1.04651560     1.86699139    -0.80244697
H     -0.60407182     1.77992371     0.91012390
H     -0.91104097    -0.50118380     0.03221495
H      1.00584517     1.22831716    -2.72325935
H      1.10992183    -0.37585504    -3.47549075
H     -0.46324239     0.27925886    -3.02512308
H      2.25227747    -1.81827039    -0.87324416
H      2.94380139     1.18762598    -0.96520866
H      3.98377753    -0.13030649    -0.40312541
H      3.52294675    -0.03554614    -2.11043094
      14
Molecule      10778 -1358.19906499   OC1C(O)C(=O)C1O
O      0.47972604     1.04012280    -0.50624415
C      0.08174978    -0.21263413    -0.06488287
C      0.23601756    -0.52198938     1.46828148
O      0.39868865     0.68518769     2.18781036
C     -1.24574608    -0.97405373     1.46345393
O     -1.98498727    -1.38182985     2.31478972
C     -1.46219749    -0.49791534     0.00521858
O     -2.17809982     0.72173991    -0.03219054
H      0.01765219     1.68754787     0.04036506
H      0.59584959    -0.96007691    -0.67389683
H      0.98202424    -1.27928229     1.74403457
H      0.10732466     0.53112235     3.09365500
H     -1.85750740    -1.23901062    -0.70228671
H     -3.03325538     0.57573621     0.38801760
      24
Molecule      10779 -2221.74747579   CC1C(C)C(C)C1C
C      0.05073794     1.64609194    -0.23786400
C      0.17458113     0.12655690    -0.12962645
C      1.11155004    -0.58051562    -1.16653065
C      1.44719979     0.09536003    -2.49007084
C      2.20583320    -0.74103414    -0.05757591
C      3.39432177     0.21799885    -0.11930063
C      1.10019640    -0.42663999     1.00625652
C      1.42259056     0.42925904     2.22474852
H      1.01930483     2.15370434    -0.26874587
H     -0.49401657     1.92727212    -1.14564595
H     -0.50319834     2.05196562     0.61554245
H     -0.83841370    -0.29028317    -0.10539213
H      0.69624400    -1.57094081    -1.38492888
H      1.86920011     1.09537059    -2.35520179
H      2.17561940    -0.49566626    -3.05675600
H      0.55243849     0.19712242    -3.11463172
H      2.60217566    -1.75981196     0.01663816
H      3.09451855     1.26733174    -0.19521037
H      4.01812116     0.12088691     0.77586905
H      4.02731185    -0.00387684    -0.98531126
H      0.68193616    -1.37671512     1.35773000
H      1.84697974     1.40047409     1.95469311
H      0.52142398     0.61760997     2.81927311
H      2.14443733    -0.07560310     2.87673441
      22
Molecule      10780 -2037.13105246   CC1C(C)C(O)C1C
C     -0.89505053     1.17526466    -0.13313216
C     -0.09014060    -0.11235991    -0.00475483
C      1.17862666    -0.34130058    -0.89636036
C      1.87723524     0.89619535    -1.45800955
C      1.86571545    -0.98610562     0.35004685
O      3.22532140    -0.73111287     0.61309589
C      0.76518865    -0.38271127     1.28072362
C      1.20072942     0.82844274     2.10431828
H     -0.28000695     2.06984496     0.00064840
H     -1.36583580     1.24421582    -1.12011869
H     -1.69521789     1.21127547     0.61451280
H     -0.77254604    -0.95676833    -0.15041247
H      1.01826591    -1.04356804    -1.72106692
H      2.05366032     1.67224761    -0.70531672
H      2.84807835     0.62265754    -1.88366837
H      1.28121662     1.35493286    -2.25327895
H      1.78653123    -2.07615165     0.31427662
H      3.35331396     0.22165510     0.65553382
H      0.31866199    -1.11364032     1.96292020
H      1.63530267     1.63034216     1.49766114
H      0.35155113     1.26183429     2.64209096
H      1.94992179     0.53271644     2.84580386
      20
Molecule      10781 -1854.09846303   CC1C(C)C(O)C1O
C     -0.81687010     1.22779532     0.17219468
C     -0.02914718    -0.06866662     0.04565799
C      0.78743352    -0.39305446    -1.25391893
C      1.23283309     0.80013695    -2.09598679
C      1.90406871    -0.98628408    -0.32724585
O      3.25102078    -0.69864368    -0.58933572
C      1.26075093    -0.24956398     0.88772460
O      1.90027152     1.00529188     1.11125387
H     -0.18048394     2.10306218     0.02735591
H     -1.62559033     1.26415414    -0.56544126
H     -1.26970254     1.31097957     1.16603054
H     -0.69013120    -0.91446511     0.26584910
H      0.31240649    -1.13315736    -1.90565412
H      1.67852708     1.59089023    -1.48552321
H      1.97690426     0.48586829    -2.83436167
H      0.38586558     1.23686799    -2.63472200
H      1.82115482    -2.07324782    -0.23931828
H      3.34973775     0.24953362    -0.43399356
H      1.16672738    -0.80257723     1.83022341
H      2.62078761     0.85773234     1.73156120
      20
Molecule      10782 -1851.67439395   CC1C(O)C(C)C1O
C      0.67749729     1.54629736     0.15540465
C      0.09581504     0.14000348     0.02781254
C      0.84603588    -0.82179647    -0.95193043
O      1.68407004    -0.28484987    -1.94878038
C      1.47671407    -1.58452465     0.25979481
C      2.94958418    -1.29118150     0.53709783
C      0.44967070    -0.85172671     1.18498398
O      0.87183845    -0.34618161     2.43018325
H      1.75622692     1.55514554     0.35561592
H      0.51851774     2.11210348    -0.76726366
H      0.19541761     2.08769896     0.97467914
H     -0.97690082     0.22721569    -0.16993861
H      0.14173710    -1.45855676    -1.49313188
H      2.33147080     0.29017567    -1.52933850
H      1.34289135    -2.66984520     0.21977137
H      3.17715891    -0.21938179     0.59431306
H      3.25625289    -1.73479353     1.48888005
H      3.57935784    -1.71040598    -0.25306787
H     -0.39864462    -1.49936031     1.42020997
H      1.62373841     0.23667115     2.28650742
      18
Molecule      10783 -1672.56499372   CC1C(O)C(O)C1O
C      0.03264161     1.63374989     0.08894878
C      0.12025851     0.11616170     0.05885937
C      1.15618390    -0.58667966    -0.86046727
O      2.36525845     0.16122928    -0.90147095
C      1.28730061    -1.69791488     0.23042393
O      2.59099804    -2.16269010     0.46945056
C      0.73235675    -0.66423442     1.26110082
O      1.80136075    -0.00476258     1.92277680
H      1.01022625     2.09227158     0.25396851
H     -0.35347446     2.01667645    -0.86110993
H     -0.63774017     1.96845085     0.88686858
H     -0.86602308    -0.31394915    -0.15090588
H      0.83919857    -0.87359670    -1.87046948
H      3.06974360    -0.50225316    -0.84523204
H      0.61048216    -2.54005887     0.05638689
H      2.88528881    -1.68157621     1.25912557
H      0.05829148    -1.02378342     2.04168721
H      2.28147852     0.48384455     1.23755551
      13
Molecule      10785 -1370.09036943   [NH2+]=C1O[CH-]C(=O)C=C1
N      0.09921535     0.85932943    -0.03879929
H      0.14508077     0.05854495     0.57277413
H      0.87376100     1.49720368     0.07711670
C     -1.13541188     1.46107390    -0.13023127
O     -1.09845970     2.72750675    -0.47258950
C     -2.20848828     3.47322450    -0.68445954
H     -1.96289942     4.48706192    -0.96468235
C     -3.53304822     2.96640433    -0.54363891
O     -4.56054958     3.63275340    -0.72540754
C     -3.52311664     1.55508673    -0.15440922
C     -2.37086036     0.83381105     0.03989744
H     -4.49194763     1.08272832    -0.02262630
H     -2.38983301    -0.21422879     0.31838784
      14
Molecule      10786 -1511.55986918   O=C1CCC(=O)C=C1
O      0.04602480    -0.06282675     0.13044639
C     -0.01494861     1.14254573     0.01357515
C     -1.33264808     1.90066605    -0.04100699
C     -1.27003304     3.14999333    -0.93411521
C     -0.04483094     4.01097674    -0.66647686
O     -0.05273662     5.21851728    -0.77638344
C      1.20203715     3.28264369    -0.31074440
C      1.21926294     1.97120464    -0.02798106
H     -2.11874868     1.21010043    -0.35408460
H     -1.56297246     2.20082938     0.99078038
H     -1.21154206     2.84286353    -1.98767265
H     -2.16167251     3.77267556    -0.83362769
H      2.10554622     3.88573612    -0.30022142
H      2.14193856     1.44196750     0.19278276
      15
Molecule      10787 -1513.78564526   N=C1CCC(=O)CO1
N     -0.13856285     1.38424424    -0.12723593
C     -0.02206527     0.14691294     0.10358751
C     -1.15193769    -0.82554718    -0.11993463
C     -1.23959125    -1.82303724     1.04659202
C      0.07438725    -2.56807969     1.18133508
O      0.19005842    -3.68888601     1.60956834
C      1.29134176    -1.79673342     0.66430783
O      1.12661992    -0.37973693     0.63321571
H      0.73553771     1.86825518     0.08939679
H     -2.07016300    -0.25181882    -0.24312485
H     -0.98407881    -1.37132385    -1.05798319
H     -1.42062660    -1.28221653     1.98527613
H     -2.04951087    -2.54646169     0.92851256
H      2.14849029    -1.99726092     1.30934003
H      1.53306778    -2.17945129    -0.33877506
      14
Molecule      10788 -1405.20579931   N=C1CNC(=O)CO1
N     -0.04977309     1.04297367    -0.83439801
C      0.01838374     0.07158170    -0.02951619
C     -1.23873874    -0.57954119     0.50565618
N     -1.04199215    -2.00842836     0.68944188
C      0.08751368    -2.50461524     1.26237853
O      0.23696924    -3.65400108     1.62131059
C      1.17826526    -1.44854330     1.42820007
O      1.19722225    -0.45009966     0.40065451
H      0.88673130     1.38236434    -1.06309227
H     -1.52534435    -0.08425144     1.44682144
H     -2.03747738    -0.39998235    -0.21283246
H     -1.82856318    -2.63664775     0.61722051
H      1.06796506    -0.97149836     2.41246318
H      2.14681673    -1.94611703     1.39593153
      14
Molecule      10789 -1383.79768627   N=C1COC(=N)CO1
N     -0.09152758     1.34241855    -0.11665844
C     -0.00051132     0.09791977     0.07683878
C     -1.24998452    -0.74964476     0.07740111
O     -1.18139045    -1.95099725     0.85427624
C      0.00391868    -2.61048402     0.92069028
N      0.09505928    -3.85500364     1.11401852
C      1.25321204    -1.76269170     0.92055876
O      1.18471128    -0.56175375     0.14302854
H      0.83814580     1.76356813    -0.17231236
H     -2.08024231    -0.16305258     0.46792312
H     -1.47702850    -1.02210780    -0.96233370
H     -0.83457124    -4.27629212     1.16935687
H      1.47958600    -1.48968776     1.96030123
H      2.08381933    -2.34925708     0.53075598
      14
Molecule      10790 -1402.74031461   N=C1COC(=O)CN1
N     -0.18224859     1.34619134    -0.03690646
C      0.01283899     0.09422601     0.11419140
C     -1.13567547    -0.85512516    -0.15444009
O     -1.16968046    -1.98579036     0.73305563
C     -0.02629132    -2.66813476     0.95342341
O     -0.03534040    -3.71976589     1.52721276
C      1.24677772    -2.00781719     0.43017038
N      1.15509324    -0.56104710     0.49502901
H      0.67480484     1.88322821     0.11244265
H     -2.07597361    -0.32565041    -0.01796156
H     -1.08505265    -1.21553166    -1.19064751
H      2.06854509    -2.35940099     1.05465249
H      1.42908524    -2.38125100    -0.59157061
H      2.00668286    -0.03072464     0.59003743
      13
Molecule      10791 -1335.43051142   N=C1COC(=O)CO1
N     -0.05657757     1.15759231    -0.64391336
C      0.02226139     0.08141116     0.01007779
C     -1.21507919    -0.64973400     0.46494760
O     -1.08881534    -2.07356750     0.31820583
C      0.03996081    -2.63851716     0.79895199
O      0.15917317    -3.82668415     0.88254743
C      1.12111669    -1.64906301     1.21458593
O      1.19848984    -0.50680237     0.35698107
H      0.87350527     1.53611179    -0.83311831
H     -1.43513188    -0.41036334     1.51406936
H     -2.06123013    -0.34297702    -0.14567148
H      0.94610571    -1.33678653     2.25404134
H      2.08705601    -2.14911809     1.16353322
      13
Molecule      10792 -1325.78129831   N=C1OCC(=O)CO1
N     -0.08125140     1.32495947     0.29297630
C     -0.00107087     0.13713717    -0.11185656
O      1.05272461    -0.37083920    -0.81665238
C      1.27778233    -1.78062317    -0.71942915
C      0.02661560    -2.55112773    -1.11395411
O      0.03307115    -3.66407180    -1.56890455
C     -1.23334554    -1.73766984    -0.85795657
O     -1.00105682    -0.74086427     0.13789752
H      0.79365393     1.81258125     0.10990906
H      2.10076620    -2.01791708    -1.39473301
H      1.57001315    -2.05957255     0.30261286
H     -1.57311581    -1.28134006    -1.79829282
H     -2.02882094    -2.38104665    -0.47940663
      16
Molecule      10793 -1639.57807595   O=C1CCC(=O)CC1
O      0.00384627    -0.09293021     0.04980485
C     -0.01331191     1.11385243     0.01208613
C     -1.30828377     1.91874900     0.00815875
C     -1.33808998     2.95904017    -1.13515337
C     -0.06645424     3.79941081    -1.17350642
O     -0.08362483     5.00616696    -1.21208313
C      1.22844745     2.99444540    -1.16999631
C      1.25838595     1.95415362    -0.02668800
H     -2.15230714     1.22887743    -0.05453561
H     -1.37618867     2.44456506     0.97045356
H     -1.41726512     2.43117481    -2.09546602
H     -2.19887768     3.62533119    -1.04954202
H      1.29605807     2.46860695    -2.13230270
H      2.07253760     3.68425554    -1.10752821
H      1.33785959     2.48200090     0.93360683
H      2.11910084     1.28779779    -0.11252878
      15
Molecule      10794 -1532.26830916   O=C1CCC(=O)NC1
O     -0.02628256     0.00152460    -0.48511933
C     -0.05350094     1.11963236    -0.03518947
C     -1.32198680     1.91794526     0.18697631
C     -1.22853687     2.73993768     1.48191573
C     -0.02614628     3.67641482     1.47922860
O     -0.03323586     4.77727294     1.99205543
N      1.06784589     3.18687196     0.81135545
C      1.25049333     1.81426541     0.37700030
H     -1.43740044     2.59941669    -0.66735883
H     -2.17389722     1.23460343     0.17859982
H     -2.11782294     3.35201061     1.63899494
H     -1.14418877     2.07131193     2.34867699
H      1.88017556     3.78586040     0.85206914
H      1.71599936     1.18370966     1.15019306
H      1.92129660     1.78883579    -0.48801118
      14
Molecule      10795 -1462.11275053   O=C1CCC(=O)OC1
O      0.00756726    -0.01139608     0.45733073
C     -0.05347748     1.12557669     0.06320691
C     -1.33463332     1.92119293    -0.08915036
C     -1.17672269     2.95257551    -1.21712411
C     -0.00671127     3.88131719    -0.94444704
O     -0.01439393     5.06535544    -1.12385951
O      1.09972553     3.29093251    -0.41147967
C      1.20892008     1.86611658    -0.38295030
H     -2.16695828     1.23366199    -0.25562478
H     -1.52624355     2.43673857     0.86155770
H     -1.00341367     2.44066485    -2.17278776
H     -2.06574393     3.57146617    -1.34036617
H      2.02673552     1.63156532     0.30042251
H      1.48915790     1.48829227    -1.37689962
      14
Molecule      10796 -1424.11077709   O=C1CNC(=O)CN1
O     -0.00698854    -0.08361090     0.14718871
C     -0.00512279     1.12773931     0.05651055
C     -1.31277539     1.91497065     0.05415955
N     -1.18927385     3.26987495    -0.45285006
C     -0.06602640     4.03542103    -0.42158015
O     -0.04790889     5.21322164    -0.71832127
C      1.20671271     3.32032904     0.02392292
N      1.12841071     1.87204919    -0.04265330
H     -2.01390998     1.34939317    -0.56423815
H     -1.70555295     1.89602479     1.08164568
H     -2.03084550     3.76873332    -0.70497017
H      2.00781332     3.67933096    -0.62664679
H      1.43847892     3.67200024     1.04027436
H      1.98594323     1.34021774     0.00695171
      14
Molecule      10797 -1418.15194717   O=C1CNC(=O)NC1
O     -0.01052341     0.14941133    -0.76760491
C     -0.01527157     1.16347541    -0.11972930
C     -1.29187810     1.76165185     0.46373684
N     -1.12340116     3.17744244     0.74859364
C     -0.02690314     3.63675848     1.45963249
O     -0.03171304     4.66073566     2.11340672
N      1.07566021     2.80579182     1.34687922
C      1.25486911     1.95277143     0.18316872
H     -2.10053107     1.61488121    -0.25621495
H     -1.54023736     1.17002033     1.36131180
H     -1.95821849     3.70473967     0.95677435
H      1.90602631     3.22210644     1.74118595
H      2.06736972     1.24314786     0.35660188
H      1.50368163     2.51966631    -0.73010358
      13
Molecule      10798 -1348.41932991   O=C1CNC(=O)OC1
O      0.03025655     0.04559938     0.57455367
C     -0.00999957     1.13637614     0.06901987
C     -1.30768772     1.82762042    -0.32804188
N     -1.07351784     3.24733670    -0.54606739
C     -0.02011892     3.69773960    -1.31206550
O     -0.00658652     4.73430808    -1.91880545
O      1.05388797     2.85456990    -1.32961977
C      1.23139713     1.96504871    -0.22741334
H     -1.69998290     1.31575636    -1.22124910
H     -2.03688675     1.68696743     0.47396758
H     -1.88613627     3.84035597    -0.62705371
H      1.49464724     2.52926215     0.67900593
H      2.06570766     1.30894304    -0.47901829
      13
Molecule      10799 -1353.37037963   O=C1COC(=O)CN1
O     -0.01583123    -0.10423193    -0.06141573
C      0.00855005     1.10605567     0.01440991
C     -1.25368588     1.92168034     0.27450194
O     -1.24888090     3.25036080    -0.26729947
C     -0.12614346     3.99661533    -0.21848378
O     -0.15088567     5.16017499    -0.50131620
C      1.15118293     3.28173304     0.21139949
N      1.12904267     1.86698573    -0.10757372
H     -2.09508715     1.40518737    -0.18596447
H     -1.43177336     1.96884040     1.35705845
H      1.97565358     3.77049681    -0.30931459
H      1.29238983     3.46746157     1.28802462
H      2.00061967     1.36830768    -0.21410323
      12
Molecule      10800 -1282.93118671   O=C1COC(=O)CO1
O      0.04813868     0.16510050     0.81635273
C      0.03218420     1.19779006     0.21281293
C     -1.24733624     1.88744873    -0.23700738
O     -1.17675467     3.31756700    -0.20748215
C     -0.06290638     3.90037733    -0.70299069
O     -0.00049996     5.08286965    -0.87263178
C      1.07775233     2.94528085    -1.02212858
O      1.17524465     1.83634665    -0.12110286
H     -1.50629901     1.54441523    -1.24800954
H     -2.05130171     1.59936443     0.43831384
H      0.96791161     2.58336315    -2.05353892
H      2.01677208     3.49152782    -0.94952463
      12
Molecule      10801 -1277.37584538   O=C1COC(=O)OC1
O      0.00592909    -0.02167754     0.41202361
C     -0.01389665     1.12187444     0.04181905
C     -1.28530971     1.88748281    -0.28217749
O     -1.09417377     3.30157729    -0.16801779
C     -0.06153877     3.86579222    -0.84376442
O     -0.08134825     4.99763891    -1.20954969
O      0.99516822     3.04582913    -1.07252741
C      1.22937597     1.97224451    -0.15505976
H     -1.61492245     1.62815574    -1.29743375
H     -2.07909025     1.61963919     0.41650255
H      1.55613780     2.36602093     0.81696068
H      2.03853908     1.37175831    -0.57296230
      17
Molecule      10802 -1686.49005634   CC1=CCC(=N)OC1
C      0.02574075     1.55791049     0.04830091
C     -0.02039118     0.06003333    -0.04510203
C      0.00653813    -0.62941883    -1.18220264
C     -0.10469948    -2.12728741    -1.18729009
C      0.38919836    -2.76733934     0.09070012
N      0.82720909    -3.95600938     0.09045703
O      0.35487181    -2.03052168     1.23426092
C     -0.14190576    -0.68861146     1.25468792
H      0.90980937     1.89623781     0.60335032
H      0.04791701     2.01570117    -0.94372060
H     -0.84873961     1.95229179     0.58222930
H      0.08025715    -0.12094953    -2.13953327
H     -1.15434278    -2.42455604    -1.33615383
H      0.44867445    -2.58148623    -2.01189645
H      1.10414166    -4.22589768     1.03671057
H      0.42651093    -0.18587505     2.04521791
H     -1.19274424    -0.70824864     1.58509672
      18
Molecule      10803 -1813.29277727   CC1=CCC(=O)CC1
C     -0.12719742     1.57546269     0.04892937
C     -0.02289229     0.07644998    -0.02227151
C     -0.03585154    -0.58729530    -1.18095823
C      0.11929158    -2.07972644    -1.31814685
C      0.35349052    -2.80028556     0.00453358
O      0.98516645    -3.82807579     0.07469447
C     -0.27928520    -2.13131915     1.21043740
C      0.11982389    -0.64676237     1.29924928
H      0.73966091     2.00615525     0.56697760
H     -0.18577858     2.02611521    -0.94514228
H     -1.01276002     1.88511239     0.61883605
H     -0.13809531    -0.03187777    -2.11107753
H     -0.78322496    -2.51715417    -1.77466561
H      0.94116955    -2.34072078    -1.99491065
H     -1.36926868    -2.19219636     1.08511267
H     -0.00753082    -2.68726573     2.11041255
H      1.15774880    -0.55964436     1.65241703
H     -0.49003598    -0.14978266     2.06358160
      17
Molecule      10804 -1706.45803516   CC1=CCC(=O)NC1
C      0.10642003     1.54006894     0.06375423
C     -0.01911493     0.04468457    -0.02894769
C     -0.02021858    -0.62154603    -1.18175179
C     -0.14441978    -2.11091918    -1.29282862
C     -0.27488024    -2.86361799     0.02313574
O     -0.38097559    -4.07600513     0.06011116
N     -0.26784206    -2.10894257     1.15950424
C     -0.14571748    -0.66958699     1.28865878
H      0.98633395     1.83188487     0.65149783
H      0.19575354     1.99242093    -0.92666432
H     -0.76425926     1.98425168     0.56322277
H      0.07387766    -0.07010331    -2.11496492
H     -1.01222879    -2.39035428    -1.90474829
H      0.71739765    -2.54115392    -1.81979633
H     -0.35644664    -2.65300658     2.00566162
H      0.72781252    -0.42424595     1.91452036
H     -1.01753748    -0.26924459     1.83124574
      16
Molecule      10805 -1636.16442444   CC1=CCC(=O)OC1
C     -0.09096746     1.55116148     0.06205937
C     -0.03259807     0.05292495    -0.04038887
C     -0.03066856    -0.61759546    -1.18789850
C      0.02229327    -2.11150765    -1.24961061
C      0.12191414    -2.82852714     0.08669169
O      0.20043983    -4.02391945     0.16684872
O      0.12574716    -2.09705352     1.22381863
C      0.02102932    -0.67154678     1.27145835
H      0.78836651     1.95063210     0.58302923
H     -0.13810063     2.01241263    -0.92712780
H     -0.96929007     1.87881834     0.63262321
H     -0.07136342    -0.08300767    -2.13385322
H     -0.86089161    -2.52165381    -1.75710834
H      0.87308912    -2.45813937    -1.85006537
H      0.87903870    -0.31935445     1.86079095
H     -0.87534477    -0.44110179     1.86497839
      17
Molecule      10806 -1709.94322275   CC1=CNC(=O)CC1
C      0.02152530     1.54991191     0.03389395
C     -0.02211907     0.05140534    -0.00350212
C     -0.04839582    -0.64194981    -1.14528670
N     -0.07001779    -2.04434608    -1.17949130
C     -0.31265505    -2.84985242    -0.08921345
O     -0.27236926    -4.06124302    -0.16203297
C     -0.69359245    -2.07815712     1.16761186
C      0.01275873    -0.71894562     1.29756895
H      0.90886361     1.90764799     0.57346285
H      0.04588497     1.97959746    -0.97177260
H     -0.84858307     1.96727912     0.55766115
H     -0.04391165    -0.16721071    -2.12016468
H      0.10519710    -2.52880571    -2.04654200
H     -1.77932994    -1.91928046     1.11029836
H     -0.50854714    -2.72733268     2.02518415
H      1.05900021    -0.86651409     1.60689546
H     -0.45562989    -0.13898271     2.10058457
      16
Molecule      10807 -1597.01159863   CC1=CNC(=O)NC1
C      0.01930821     1.49703929     0.05859779
C     -0.00458204    -0.00012671     0.00110989
C     -0.05403902    -0.69049159    -1.14029292
N     -0.09394101    -2.08125967    -1.17878011
C      0.04776671    -2.87696564    -0.05298351
O      0.08810937    -4.09215897    -0.11625610
N      0.15471182    -2.17612110     1.11881092
C      0.00174854    -0.73965220     1.31438184
H      0.92475475     1.86840138     0.55751603
H     -0.01575728     1.93526167    -0.94244450
H     -0.83357718     1.89237168     0.62740081
H     -0.07451776    -0.20431208    -2.10920340
H     -0.09056688    -2.57919720    -2.05198205
H      0.21497562    -2.77039474     1.92958609
H      0.82534769    -0.36968550     1.94552453
H     -0.92524693    -0.51694306     1.87315830
      15
Molecule      10808 -1527.38377546   CC1=CNC(=O)OC1
C     -0.05392089     1.53830477     0.04711223
C     -0.00681887     0.04354694    -0.02750781
C      0.02205021    -0.66100868    -1.15757620
N      0.06357923    -2.05855754    -1.12214580
C     -0.31462005    -2.79495964    -0.01440011
O     -0.51080392    -3.98170453    -0.04557147
O     -0.49351018    -2.07976797     1.11885899
C      0.04736489    -0.75004369     1.24901314
H      0.79851550     1.94163565     0.60992334
H     -0.03457730     1.98578337    -0.95037878
H     -0.96050631     1.88881419     0.55730889
H      0.01194782    -0.21800152    -2.14654166
H      0.06806826    -2.58671055    -1.97892999
H      1.07997687    -0.83236113     1.62413827
H     -0.54782609    -0.28072099     2.03839695
      15
Molecule      10809 -1512.72703679   CC1=NCC(=O)CO1
C     -0.20221499     1.52228042     0.04728638
C     -0.03479027     0.03782333    -0.08084030
N     -0.09615100    -0.55563241    -1.19785428
C      0.18750965    -1.97697815    -1.27513069
C      0.23268585    -2.74523337     0.03383275
O      0.41865507    -3.93521210     0.10200838
C     -0.03441997    -1.92096032     1.28395264
O      0.20873204    -0.52327243     1.14220560
H      0.67663093     1.95563576     0.53540617
H     -0.33095157     1.96416888    -0.93956320
H     -1.06738601     1.75607103     0.67588929
H     -0.54818595    -2.46594608    -1.92674765
H      1.15382328    -2.12476063    -1.77758908
H     -1.08648373    -2.08020553     1.56544099
H      0.59069800    -2.28200956     2.10330820
      15
Molecule      10810 -1457.16107331   NC1=NCC(=N)OC1
N      0.02489208     1.33487695     0.44588405
C     -0.06182659     0.00992686     0.07487869
N     -1.16304294    -0.62794238     0.12553822
C     -1.13258081    -1.96153784    -0.46631592
C      0.14371767    -2.72791080    -0.20244879
N      0.14972101    -3.97519236     0.00546383
O      1.29429699    -1.98824965    -0.17913332
C      1.19909068    -0.60211852    -0.49445619
H      0.88776268     1.63671904     0.87258909
H     -0.80512159     1.68072518     0.90837326
H     -1.96117901    -2.55805472    -0.08328107
H     -1.27868916    -1.88901736    -1.55638418
H      1.10624979    -4.30623129     0.14972955
H      1.20895037    -0.45847473    -1.58505668
H      2.10467359    -0.13767407    -0.09395658
      14
Molecule      10811 -1399.11393739   NC1=NCC(=O)CO1
N      0.04337194     1.35259447     0.39562944
C     -0.08739726     0.01976232     0.09267011
N     -1.19541413    -0.59712218     0.16600425
C     -1.23185495    -1.98024027    -0.26557826
C      0.07696873    -2.74466863    -0.15142868
O      0.16499688    -3.94682529    -0.19371234
C      1.31184833    -1.87773534     0.06768927
O      1.12562431    -0.50290038    -0.26430605
H      0.88168835     1.79677660     0.05795360
H     -0.80495972     1.88964964     0.31353900
H     -1.99307116    -2.53264981     0.29668765
H     -1.54485858    -2.04508015    -1.32072242
H      1.60449961    -1.96847669     1.12382304
H      2.13537833    -2.24788255    -0.54611113
      14
Molecule      10812 -1406.30519590   NC1=NCC(=O)OC1
N      0.02359729     1.37509559     0.31491881
C     -0.06504864     0.02690399     0.04880552
N     -1.18061380    -0.58651630     0.08030525
C     -1.15550260    -1.96437448    -0.38648650
C      0.11569179    -2.74511314    -0.08363203
O      0.15500542    -3.92667210     0.11248436
O      1.26277487    -2.01496286    -0.01569090
C      1.22146263    -0.63912350    -0.38558534
H      0.86570855     1.70507253     0.76114410
H     -0.82672317     1.77473695     0.68788230
H     -1.98097099    -2.52283387     0.05981373
H     -1.31635039    -2.00271745    -1.47593416
H      1.33184235    -0.53917924    -1.47472370
H      2.10019113    -0.17858644     0.07484243
      18
Molecule      10813 -1813.91903172   CC1CCC(=O)C=C1
C     -0.09353199     1.56692657     0.02414996
C      0.01419589     0.03491639     0.00023651
C      0.66259543    -0.47565891    -1.29669800
C      0.95183990    -1.98001753    -1.23528887
C      1.80187851    -2.35367375    -0.02643011
O      2.58002416    -3.28648481    -0.04133383
C      1.58450586    -1.53630741     1.18748026
C      0.75892767    -0.48168017     1.20558619
H      0.89904990     2.02911832    -0.00685684
H     -0.66062080     1.92884644    -0.83907260
H     -0.59913081     1.91675383     0.93002353
H     -1.01074846    -0.36908157     0.05524051
H      0.02059407    -0.24380776    -2.15335118
H      1.60401413     0.06786184    -1.45256003
H      0.00694840    -2.53641597    -1.14755486
H      1.45280231    -2.34557277    -2.13521300
H      2.11929302    -1.86046486     2.07510804
H      0.60154797     0.05706230     2.13917997
      17
Molecule      10814 -1704.22661149   CC1CNC(=O)C=C1
C      0.03876940     1.59105343    -0.00590700
C     -0.00850296     0.05799099     0.00712467
C      0.63198232    -0.52862478    -1.25765627
N      0.77535327    -1.97359106    -1.14137269
C      1.30151978    -2.56489183    -0.01556185
O      1.70948445    -3.71370238    -0.00785094
C      1.27855826    -1.71057256     1.20062440
C      0.66303410    -0.52643449     1.22605790
H      1.07229183     1.95343046    -0.02115767
H     -0.47332331     1.99275525    -0.88606294
H     -0.44850172     2.00432222     0.88246092
H     -1.06508284    -0.25209210     0.03185547
H      0.01160311    -0.30847962    -2.13167073
H      1.60832986    -0.04148491    -1.41854857
H      0.91727870    -2.50971167    -1.98524975
H      1.74432854    -2.14935190     2.07540026
H      0.60613906     0.04447888     2.15079265
      16
Molecule      10815 -1635.99499688   CC1COC(=O)C=C1
C     -0.20919569     1.51499319     0.00554147
C      0.03515588     0.00004083     0.01691933
C      0.78678670    -0.44237658    -1.23770213
O      1.16773515    -1.82438348    -1.21028082
C      1.78449771    -2.30138865    -0.09499253
O      2.32952475    -3.37397267    -0.12846770
C      1.67442137    -1.47875048     1.13253961
C      0.82849732    -0.44967045     1.21492466
H      0.73620661     2.06768987    -0.01168337
H     -0.79129340     1.81213651    -0.87226646
H     -0.76366303     1.82584175     0.89604560
H     -0.94183431    -0.50655589     0.04096466
H      0.17426824    -0.32932318    -2.13522447
H      1.68945951     0.17311957    -1.35775556
H      2.25471523    -1.83725299     1.97428723
H      0.68721807     0.07979548     2.15467647
      17
Molecule      10816 -1686.52080431   CC1NCC(=O)C=C1
C     -0.08057059     1.55082212     0.00218791
C     -0.00471789     0.01981968     0.00870735
N      0.64330520    -0.44433863    -1.21344527
C      0.88956999    -1.88100787    -1.24724886
C      1.78830383    -2.29651385    -0.08530294
O      2.53271038    -3.25217484    -0.15786779
C      1.61437757    -1.50940077     1.15098692
C      0.75253517    -0.48748116     1.20596371
H      0.92344059     1.97987571    -0.05270458
H     -0.65136399     1.90181446    -0.86380738
H     -0.57854478     1.92106205     0.90338812
H     -1.04292667    -0.36812967     0.10546926
H      0.10052246    -0.16005457    -2.02131146
H     -0.03072123    -2.49660492    -1.17446825
H      1.38803459    -2.15241906    -2.18088989
H      2.17292195    -1.84567451     2.01886345
H      0.56612881     0.02734709     2.14579543
      16
Molecule      10817 -1621.60243970   CC1OCC(=O)C=C1
C     -0.08785833     1.52629212    -0.02460183
C      0.00580478     0.00269436     0.01334636
O      0.62279790    -0.40432311    -1.19573627
C      0.92483759    -1.78396745    -1.25493594
C      1.82038258    -2.24644479    -0.10669444
O      2.55485115    -3.20614124    -0.21480806
C      1.64841797    -1.49168038     1.14880065
C      0.76119458    -0.49266609     1.21905027
H      0.91273411     1.96670015    -0.04670844
H     -0.62549393     1.83997139    -0.92243698
H     -0.62070889     1.90240902     0.85338325
H     -1.02104335    -0.41287537     0.06155736
H      0.00551073    -2.39786099    -1.23726868
H      1.43207091    -1.96721332    -2.20440772
H      2.21767407    -1.83276986     2.00766578
H      0.55072586     0.00410369     2.16375794
      17
Molecule      10818 -1694.23289568   CN1CCC(=O)C=C1
C     -0.02921252     1.45443414    -0.24886200
N      0.01429246     0.12683640     0.33235231
C     -1.23833022    -0.62531267     0.33624167
C     -1.14470396    -1.84737722     1.24827974
C      0.09717442    -2.70225619     0.96017606
O      0.10051991    -3.90351973     1.16737919
C      1.25107943    -1.93774192     0.51883631
C      1.16402139    -0.60150723     0.28455232
H      0.95215143     1.92673848    -0.16561467
H     -0.31691222     1.43567575    -1.31172011
H     -0.75416038     2.07477873     0.28770521
H     -2.04376919     0.04220966     0.65853296
H     -1.46971479    -0.94526259    -0.69481959
H     -1.07783898    -1.52293938     2.29553394
H     -2.03768191    -2.46913187     1.15439462
H      2.20790612    -2.43886774     0.44903629
H      2.05265612    -0.02444019     0.04200303
      16
Molecule      10819 -1625.59088989   OC1CCC(=O)C=C1
O     -0.01493201     1.44345693     0.05916872
C      0.01988708     0.02319268    -0.00874192
C     -1.42204082    -0.47276789     0.07962625
C     -1.50348444    -1.97831138    -0.19981039
C     -0.87090788    -2.36320293    -1.53293473
O     -1.25092394    -3.31664111    -2.18145975
C      0.26530326    -1.52239191    -1.97690654
C      0.67624146    -0.45502532    -1.28275495
H      0.88760209     1.76932069     0.13558063
H      0.59028396    -0.38185274     0.84733879
H     -1.83501879    -0.23162224     1.06315893
H     -2.00690227     0.08263675    -0.66250181
H     -0.96411381    -2.53215824     0.58267242
H     -2.53297108    -2.34411235    -0.19096036
H      0.75055544    -1.83346378    -2.89698082
H      1.53066911     0.12585082    -1.62794560
      15
Molecule      10820 -1517.24447746   OC1CNC(=O)C=C1
O      0.23278468     1.34388815     0.28953372
C      0.03317175    -0.04652740     0.05368656
C     -1.44744460    -0.43699449     0.01841644
N     -2.04251629    -0.05931155    -1.25619132
C     -1.43190525    -0.33700949    -2.45832507
O     -2.02985282    -0.31566115    -3.51971320
C      0.03171021    -0.59211116    -2.36810201
C      0.71612798    -0.46338602    -1.22839597
H     -0.13065178     1.81448886    -0.47007912
H      0.49712747    -0.54537779     0.91011420
H     -1.53500254    -1.51966449     0.19939566
H     -1.96935704     0.08441554     0.82510287
H     -3.04818555     0.01238093    -1.31540948
H      0.50452749    -0.83538388    -3.31304122
H      1.79631966    -0.57746648    -1.20649997
      15
Molecule      10821 -1499.14082928   OC1COC(=N)C=C1
O      0.00495658     1.39422006     0.13254339
C      0.03739582    -0.01940231    -0.01085167
C     -1.42222770    -0.46869292    -0.01238966
O     -1.56397402    -1.84924643    -0.35459903
C     -0.93485554    -2.29358073    -1.48504666
N     -1.26900541    -3.38200165    -2.04936262
C      0.19504786    -1.49984437    -1.98509666
C      0.67769947    -0.46073539    -1.30180398
H      0.90211352     1.70466166     0.28861079
H      0.56289375    -0.48241304     0.84095424
H     -1.87286171    -0.35564946     0.97480638
H     -1.97190888     0.15956994    -0.72475829
H     -2.05914891    -3.80095206    -1.55367264
H      0.62838257    -1.84997166    -2.91385382
H      1.54440567     0.09362381    -1.65294986
      14
Molecule      10822 -1446.51725770   OC1COC(=O)C=C1
O      0.01410847     1.39319412     0.14893384
C      0.03988704    -0.01623641    -0.01848022
C     -1.42013004    -0.46114147    -0.02517316
O     -1.57388880    -1.83782035    -0.38470954
C     -0.91177636    -2.31152781    -1.47593090
O     -1.20307725    -3.38742180    -1.92742110
C      0.19280556    -1.47511540    -2.00512153
C      0.67218242    -0.43583941    -1.32126299
H      0.90021509     1.69221963     0.37452871
H      0.56983541    -0.49983191     0.81874074
H     -1.86976759    -0.35579323     0.96306902
H     -1.96876820     0.17552735    -0.73032110
H      0.61991821    -1.82086957    -2.93882208
H      1.52942400     0.13191776    -1.67558809
      19
Molecule      10823 -1817.73177926   CC1CCC(=N)OC1
C     -0.12606639     1.54629950     0.03168165
C      0.00501692     0.02210611    -0.01798162
C      0.72808379    -0.47451473    -1.27472411
C      0.83717188    -2.00338905    -1.24177056
C      1.38254958    -2.53603501     0.06295490
N      2.10326491    -3.57634657     0.10148896
O      0.96898240    -1.91348025     1.20967001
C      0.76322103    -0.49325368     1.20332877
H      0.85819654     2.02858372     0.01982986
H     -0.68672792     1.91610267    -0.83229840
H     -0.64915438     1.87578730     0.93564451
H     -1.00064255    -0.42124384    -0.00100974
H      0.20106297    -0.15399419    -2.17969597
H      1.72994424    -0.02522788    -1.31658057
H     -0.16648156    -2.43265229    -1.36738617
H      1.45563563    -2.39672064    -2.04991328
H      2.33575120    -3.79735479     1.07276123
H      1.74367520     0.00341386     1.26521920
H      0.22220618    -0.28038606     2.12942706
      20
Molecule      10824 -1943.86118253   CC1CCC(=O)CC1
C     -0.01082383     1.58359082     0.01058602
C      0.00194336     0.05180785     0.00222518
C      0.66915953    -0.50064745    -1.26787497
C      0.68452365    -2.04161281    -1.29896953
C      1.28508341    -2.62744092    -0.02809783
O      2.14368712    -3.47866440    -0.04334429
C      0.71642044    -2.05533742     1.26352938
C      0.70049280    -0.51412909     1.24933411
H      1.00968278     1.98435905     0.00002138
H     -0.53278107     1.98190825    -0.86571863
H     -0.51074139     1.97243463     0.90383237
H     -1.04167862    -0.29895136     0.01333714
H      0.15958198    -0.12051222    -2.16044374
H      1.70167908    -0.12819310    -1.31889711
H     -0.34973418    -2.40784783    -1.37419421
H      1.23691583    -2.43030146    -2.15780872
H     -0.31569415    -2.42249339     1.36054596
H      1.28996539    -2.45312947     2.10414124
H      1.73401189    -0.14210456     1.27862768
H      0.21333971    -0.14364477     2.15833047
      19
Molecule      10825 -1816.89154408   CC1CCC(=O)CN1
C     -0.01585677     1.56704054     0.03570505
C      0.00076972     0.04019116    -0.00837471
C      0.66238241    -0.49564292    -1.29136330
C      0.72960498    -2.03566820    -1.29316143
C      1.28296898    -2.58557053     0.01421938
O      2.12251207    -3.45462058     0.06290572
C      0.68670953    -1.94033429     1.26621307
N      0.64157041    -0.47538587     1.20874444
H      1.00501726     1.96810127     0.01606041
H     -0.54949332     1.97923432    -0.82578860
H     -0.49968196     1.91863689     0.95035263
H     -1.03897287    -0.32106734     0.01718776
H      0.12401959    -0.14357530    -2.17958564
H      1.67963242    -0.08531316    -1.35786895
H     -0.28903787    -2.43738725    -1.40151011
H      1.32541791    -2.42619041    -2.12194673
H     -0.34263050    -2.31078505     1.38606070
H      1.25824147    -2.26523492     2.13911244
H      1.58977140    -0.11079981     1.26275182
      18
Molecule      10826 -1752.27375651   CC1CCC(=O)CO1
C     -0.07326497     1.53823451     0.06847372
C      0.00748445     0.02162542    -0.01676783
C      0.70310801    -0.47709492    -1.28706032
C      0.81962553    -2.01114541    -1.28400680
C      1.30373678    -2.55722494     0.05021788
O      2.01722056    -3.52643407     0.15152101
C      0.76051278    -1.82548974     1.27894153
O      0.73240404    -0.41976531     1.12952639
H      0.93012671     1.97433735     0.04399877
H     -0.64887707     1.94110482    -0.76993403
H     -0.55537036     1.84129654     1.00131806
H     -1.01325434    -0.40224056     0.02251168
H      0.15729299    -0.14088167    -2.17549825
H      1.70201583    -0.02651716    -1.32839991
H     -0.17720212    -2.44872258    -1.44609467
H      1.46760007    -2.39065544    -2.07788179
H     -0.25388019    -2.22009425     1.48035904
H      1.39168372    -2.05599412     2.13949865
      19
Molecule      10827 -1836.32362981   CC1CCC(=O)NC1
C      0.00242883     1.58275346     0.02862636
C      0.01475540     0.05310727    -0.01303630
C      0.69799326    -0.49882294    -1.27016900
C      0.60223885    -2.02742503    -1.31049853
C      0.97201027    -2.72313323    -0.00423407
O      1.28176218    -3.89992218     0.03798900
N      0.87727566    -1.96520143     1.13227781
C      0.71765227    -0.51992824     1.22154918
H      1.02137526     1.98580419     0.00185598
H     -0.53970255     1.99175112    -0.82942062
H     -0.48060976     1.95594074     0.93800036
H     -1.02347138    -0.30784814    -0.00495711
H      0.24736003    -0.06923775    -2.17177360
H      1.75171122    -0.18698928    -1.27021606
H     -0.42713336    -2.33239031    -1.54027585
H      1.23102328    -2.46171830    -2.09148770
H      1.15824219    -2.46209809     1.96582081
H      1.69784040    -0.02814649     1.33445580
H      0.14146725    -0.28724991     2.12478963
      18
Molecule      10828 -1766.60481776   CC1CCC(=O)OC1
C     -0.17913908     1.53428546     0.04016150
C      0.02109070     0.01764560    -0.01595703
C      0.74962360    -0.44378768    -1.28051993
C      0.89093518    -1.96749381    -1.26458633
C      1.34411433    -2.57056183     0.05926813
O      1.81268858    -3.67326374     0.14109173
O      1.12814338    -1.86352387     1.19610708
C      0.82612779    -0.45817472     1.18918022
H      0.78179425     2.06034391     0.00753810
H     -0.77556441     1.87842594    -0.81012821
H     -0.69624951     1.83780071     0.95635272
H     -0.96288706    -0.47126990     0.01632452
H      0.21632805    -0.12339414    -2.18189228
H      1.74028694     0.02946133    -1.31719956
H     -0.08244992    -2.43114602    -1.47394148
H      1.57455305    -2.33643059    -2.03243189
H      1.77680774     0.09159776     1.23972789
H      0.28912344    -0.27885576     2.12485937
      18
Molecule      10829 -1709.88800191   CC1CNC(=O)CN1
C      0.00496185     1.56679180     0.01416332
C      0.02012748     0.04093047     0.00340879
C      0.72078505    -0.50737309    -1.24848044
N      0.90159337    -1.94907552    -1.14736060
C      0.93484371    -2.68850078     0.00129498
O      1.17975959    -3.88108356     0.00152375
C      0.58901817    -1.93206118     1.28729561
N      0.63385631    -0.47290253     1.22871993
H      1.02532852     1.96752391     0.03961110
H     -0.48774400     1.96517523    -0.87812541
H     -0.52290286     1.93078805     0.89850891
H     -1.01559017    -0.32703896    -0.00161517
H      0.12957125    -0.28305415    -2.14493318
H      1.69197553     0.00047963    -1.36829242
H      1.16426477    -2.46443124    -1.97556532
H     -0.42281407    -2.25023960     1.57413914
H      1.25814091    -2.29692728     2.07006488
H      1.60020736    -0.15924841     1.27168196
      17
Molecule      10830 -1645.71888361   CC1CNC(=O)CO1
C     -0.01664511     1.53833264     0.05130291
C      0.02505893     0.02018431    -0.00985494
C      0.76809833    -0.50031512    -1.24074281
N      0.95096863    -1.93995238    -1.13117516
C      0.96307204    -2.64688532     0.03425902
O      1.18630843    -3.84150522     0.08709884
C      0.61781351    -1.84872102     1.29125325
O      0.69182745    -0.44313822     1.15561362
H      0.99764390     1.94587264     0.09678477
H     -0.52115261     1.94943600    -0.82817838
H     -0.55563983     1.86213044     0.94475576
H     -1.00283866    -0.38226085    -0.02567767
H      0.19271980    -0.27656064    -2.14646815
H      1.73532727     0.01679980    -1.32092621
H      1.22280006    -2.46797559    -1.94802409
H     -0.38980277    -2.16508498     1.60903301
H      1.31910766    -2.14057892     2.07573829
      18
Molecule      10831 -1723.41710607   CC1CNC(=O)NC1
C      0.03090028     1.58144032     0.01074107
C      0.01140973     0.05245187     0.00251994
C      0.69442934    -0.51593389    -1.24552506
N      0.73538513    -1.96616896    -1.17362738
C      0.92644331    -2.68778442    -0.01404848
O      1.18338482    -3.87987684    -0.02098258
N      0.74037541    -1.97864803     1.15397045
C      0.69912506    -0.52930678     1.24179771
H      1.05752836     1.96488706     0.01085867
H     -0.47676846     1.98700427    -0.87001234
H     -0.47340002     1.97745721     0.89775264
H     -1.02742635    -0.29986807     0.00256093
H      0.13895865    -0.22265078    -2.14337330
H      1.70386474    -0.07966264    -1.33647676
H      0.98192197    -2.48804457    -1.99914176
H      0.98994781    -2.50943901     1.97285520
H      1.70873888    -0.09368785     1.33385305
H      0.14681570    -0.24601933     2.14479560
      17
Molecule      10832 -1655.30471826   CC1CNC(=O)OC1
C     -0.06010575     1.54990488     0.02534947
C      0.01903311     0.02319003    -0.00791480
C      0.74434373    -0.48784492    -1.25301902
N      1.05735421    -1.89849316    -1.09447887
C      1.02607053    -2.64165110     0.05609097
O      1.21002883    -3.83321707     0.08017443
O      0.75565742    -1.96892304     1.20737341
C      0.75369636    -0.53869654     1.20380176
H      0.93893895     1.99847242     0.06329693
H     -0.56562759     1.93711410    -0.86483040
H     -0.61696199     1.89580830     0.90143936
H     -0.99514723    -0.39567790     0.00061540
H      0.12075874    -0.35083033    -2.14426430
H      1.66245773     0.10003474    -1.40834099
H      1.27214707    -2.44926678    -1.90941121
H      1.78990204    -0.17006087     1.22720799
H      0.27110480    -0.24737698     2.14026620
      18
Molecule      10833 -1691.14743162   CC1COC(=N)CN1
C     -0.12508622     1.53141245     0.01593875
C      0.01312899     0.01185902     0.00871112
C      0.74419626    -0.47560016    -1.24143607
O      0.99460939    -1.89031480    -1.24004764
C      1.35576211    -2.50837474    -0.07614460
N      2.01521850    -3.58832842    -0.07231045
C      0.82849792    -1.90708536     1.21359371
N      0.69173370    -0.45171627     1.22113480
H      0.85885672     2.01545471    -0.00068192
H     -0.68508022     1.88338227    -0.85568614
H     -0.64530231     1.85488659     0.92054046
H     -0.98844958    -0.44127287     0.01876029
H      0.16843719    -0.28450266    -2.15205400
H      1.70766962     0.04958791    -1.33103776
H      2.24061103    -3.86378816    -1.03148424
H     -0.16587326    -2.34049908     1.39164759
H      1.47010801    -2.23483066     2.03261717
H      1.61374171    -0.02338252     1.26994394
      17
Molecule      10834 -1626.78190286   CC1COC(=N)CO1
C     -0.16450380     1.49754034     0.05047196
C      0.02476768    -0.00963695    -0.00184577
C      0.78661284    -0.45713478    -1.24037680
O      1.07666993    -1.86375154    -1.22814665
C      1.39805318    -2.46058885    -0.04608950
N      2.00674147    -3.56704017     0.01032907
C      0.88392945    -1.80752678     1.22238913
O      0.77306729    -0.40052178     1.14120571
H      0.80440755     2.00571090     0.04042539
H     -0.75284541     1.84557842    -0.80366846
H     -0.68667355     1.77545411     0.96902497
H     -0.95709717    -0.51468272     0.01545058
H      0.21054323    -0.28149831    -2.15292395
H      1.73195514     0.09763772    -1.30573561
H      2.22702946    -3.89773913    -0.93182645
H     -0.09845511    -2.25464188     1.45349358
H      1.56466253    -2.04409928     2.04013689
      17
Molecule      10835 -1631.64384622   CC1COC(=N)OC1
C     -0.21414934     1.51000639     0.00945066
C      0.02461684    -0.00052703     0.00120561
C      0.82609911    -0.44884542    -1.21201627
O      1.09443768    -1.85082897    -1.17921562
C      1.46149968    -2.45106533    -0.02740844
N      2.01547119    -3.58383259    -0.08489499
O      1.13575166    -1.85319930     1.15261957
C      0.81348888    -0.45956630     1.21829282
H      0.73232644     2.06209170     0.01371727
H     -0.78010846     1.82248279    -0.87339799
H     -0.78257689     1.81347049     0.89396286
H     -0.93736285    -0.52788232    -0.00901131
H      0.28604643    -0.28206915    -2.14723387
H      1.77611862     0.10433898    -1.26538848
H      2.17958555    -3.92583169     0.85971127
H      1.74491573     0.11980775     1.30485332
H      0.25042664    -0.33461266     2.14695003
      17
Molecule      10836 -1640.06063073   CC1COC(=O)CN1
C     -0.17780947     1.51912378     0.00265087
C      0.03140879     0.00750642     0.00304446
C      0.81599729    -0.44436137    -1.22590525
O      1.14273235    -1.84611511    -1.22119352
C      1.28996172    -2.54527349    -0.07108082
O      1.66967507    -3.68353782    -0.11657014
C      0.88765167    -1.86900936     1.24088745
N      0.70747195    -0.42205773     1.22796947
H      0.78293713     2.04739129     0.01554095
H     -0.72633727     1.84393891    -0.88643285
H     -0.73998378     1.81830423     0.89017669
H     -0.94846033    -0.49071871    -0.00810051
H      0.25655640    -0.27968435    -2.15223906
H      1.75584903     0.12202765    -1.29363281
H     -0.05533367    -2.34746476     1.54109524
H      1.62585746    -2.15476196     1.99343271
H      1.61321203     0.03698397     1.28427172
      16
Molecule      10837 -1575.84507673   CC1COC(=O)CO1
C     -0.20697937     1.48704051     0.03304536
C      0.04125207    -0.01193660    -0.00979611
C      0.85491344    -0.43104683    -1.22327225
O      1.19213718    -1.83008519    -1.20630941
C      1.31838771    -2.49460936    -0.03778440
O      1.66818505    -3.64238740    -0.03050452
C      0.93792699    -1.76796800     1.25017559
O      0.77766658    -0.37050006     1.15157203
H      0.74160901     2.03177812     0.04919003
H     -0.78413199     1.81058593    -0.83795586
H     -0.76520507     1.74557918     0.93583580
H     -0.92130801    -0.55253750    -0.01719518
H      0.30419742    -0.27043443    -2.15429114
H      1.78578061     0.14754084    -1.25895219
H      0.01492077    -2.25083029     1.61295204
H      1.72113834    -1.96368633     1.98564471
      16
Molecule      10838 -1585.24767861   CC1COC(=O)OC1
C     -0.23728373     1.49636457     0.01124916
C      0.04084662    -0.00787037     0.00211517
C      0.84076488    -0.43347085    -1.21800114
O      1.17957905    -1.82643284    -1.17485666
C      1.39407583    -2.48873610    -0.01671854
O      1.73173281    -3.63387854    -0.02421284
O      1.18911602    -1.83883171     1.15014044
C      0.85104039    -0.44635059     1.21083589
H      0.69429135     2.07294891     0.01034701
H     -0.81625575     1.79321000    -0.86836817
H     -0.80876055     1.78386244     0.89883675
H     -0.90877379    -0.55779228     0.00323280
H      0.28105096    -0.29904844    -2.14725047
H      1.76766027     0.15230744    -1.29145285
H      1.77865759     0.13850404     1.28253869
H      0.29929655    -0.32163741     2.14618377
      16
Molecule      10839 -1564.39428394   CC1OCC(=O)CO1
C     -0.11887126     1.49642016     0.01156641
C      0.02838069    -0.00854402     0.00149278
O      0.71907754    -0.37829134    -1.16990544
C      0.84663613    -1.78095552    -1.31034480
C      1.27320493    -2.49230505    -0.02904320
O      1.80623983    -3.57434097    -0.04223669
C      0.88224688    -1.79478849     1.27106820
O      0.75145932    -0.39069235     1.14913150
H      0.87174985     1.95703042    -0.00016861
H     -0.67488044     1.82254855    -0.86981441
H     -0.64940538     1.81309538     0.91189193
H     -0.95883108    -0.51308050     0.01259321
H     -0.11181297    -2.23469147    -1.62321141
H      1.57939923    -1.97944922    -2.09550519
H     -0.06746847    -2.25172127     1.60520262
H      1.63617193    -2.00174872     2.03367883
      19
Molecule      10840 -1813.99370535   CN1CCC(=O)CC1
C     -0.01027403     1.48194480     0.00952993
N      0.00035304     0.02811444     0.00151903
C      0.56372806    -0.50405857    -1.23391068
C      0.39614497    -2.03090376    -1.30312263
C      0.95393037    -2.70347401    -0.05871817
O      1.67723236    -3.67091742    -0.09871409
C      0.51925777    -2.04402044     1.24058839
C      0.68013682    -0.51646057     1.17122784
H      1.00231026     1.92644811    -0.03718755
H     -0.58036597     1.85294888    -0.84786948
H     -0.49471598     1.84382403     0.92174807
H      0.04919930    -0.03878633    -2.08112271
H      1.63855980    -0.24971156    -1.33403373
H     -0.67594153    -2.26089540    -1.35537073
H      0.88434675    -2.44852081    -2.18652680
H     -0.54288755    -2.27506807     1.39375329
H      1.09027845    -2.47046103     2.06837559
H      1.75974071    -0.26262367     1.16969573
H      0.25006197    -0.06018460     2.06891043
      17
Molecule      10841 -1629.83222639   OC1CCC(=N)OC1
O     -0.00086319     1.43062381     0.05728944
C      0.01253372     0.01321289     0.02416238
C     -1.42541383    -0.48491865     0.03278230
C     -1.43098396    -2.01388260    -0.08716407
C     -0.56883407    -2.53680950    -1.21391510
N     -0.88274509    -3.57929379    -1.85830233
O      0.62836761    -1.90098787    -1.42604444
C      0.69386035    -0.48098963    -1.25460063
H      0.90331313     1.74295533     0.16557168
H      0.54306998    -0.39844218     0.89807400
H     -1.93283131    -0.16531465     0.94731697
H     -1.95630367    -0.02602082    -0.81027348
H     -1.03641279    -2.44715467     0.84228486
H     -2.43730601    -2.41264777    -0.22032968
H     -0.15570756    -3.79322697    -2.54502011
H      0.22525172     0.02065032    -2.11272501
H      1.76083007    -0.23711692    -1.25815543
      18
Molecule      10842 -1756.92171915   OC1CCC(=O)CC1
O     -0.08786606     1.46085093     0.03230431
C      0.01999689     0.04590200    -0.00393799
C      0.78854763    -0.50330264     1.20472447
C      0.82577803    -2.04306619     1.20340368
C     -0.57028293    -2.64256484     1.06995063
O     -0.97029077    -3.52591571     1.79088569
C     -1.41387096    -2.04812871    -0.05181498
C     -1.40371422    -0.50878289    -0.03162518
H      0.80022867     1.82884674     0.08162556
H      0.53937504    -0.27308624    -0.92600220
H      1.81199505    -0.10755564     1.21312611
H      0.29917890    -0.13839868     2.11615026
H      1.41493345    -2.39002346     0.34193264
H      1.29431624    -2.44346828     2.10510118
H     -0.98769405    -2.40082090    -1.00251467
H     -2.42670543    -2.44992923     0.02262802
H     -1.93053073    -0.14041651     0.85714157
H     -1.93461454    -0.11130702    -0.90179008
      17
Molecule      10843 -1648.78238484   OC1CCC(=O)NC1
O     -0.07726304     1.46498471    -0.04626287
C      0.00329985     0.05117311     0.00605628
C     -1.41302220    -0.50681517     0.05315698
C     -1.37322033    -2.03549400     0.15231771
C     -0.40869747    -2.72176584    -0.81213104
O     -0.49859640    -3.90386481    -1.08547996
N      0.61084331    -1.94756568    -1.30376669
C      0.71980858    -0.49896297    -1.23334729
H      0.81361696     1.82429413     0.01593571
H      0.54610324    -0.27762077     0.90742799
H     -1.95284970    -0.07472446     0.90083237
H     -1.93915200    -0.19018256    -0.85589422
H     -1.06418212    -2.34136153     1.16028877
H     -2.35729419    -2.48024873    -0.01136427
H      1.20941907    -2.43945737    -1.95197288
H      0.27945799    -0.01207050    -2.11636903
H      1.78240242    -0.22629421    -1.20716917
      16
Molecule      10844 -1578.54148492   OC1CCC(=O)OC1
O      0.04420041     1.41665371     0.12187724
C      0.01565760     0.00377949     0.02455668
C     -1.43362873    -0.45458936     0.03212480
C     -1.47664405    -1.97735318    -0.12031921
C     -0.54794692    -2.56940299    -1.17511931
O     -0.69787355    -3.67156544    -1.62485893
O      0.54466312    -1.85172573    -1.54850380
C      0.65542313    -0.44600613    -1.29005001
H      0.95820695     1.69955930     0.22880830
H      0.54924216    -0.46288516     0.86860254
H     -1.93007380    -0.14136359     0.95487128
H     -1.95561852     0.03688050    -0.79764921
H     -1.17842616    -2.45545435     0.82230473
H     -2.48152806    -2.34378543    -0.33963254
H      0.18783244     0.11094134    -2.11205737
H      1.72903132    -0.23301738    -1.30416276
      16
Molecule      10845 -1535.44413459   OC1CNC(=O)NC1
O     -0.12229531     1.45900502     0.09509248
C      0.01470727     0.05325444     0.00680629
C      0.75170476    -0.52282246     1.22118044
N      0.70234201    -1.97176887     1.16925406
C     -0.39669888    -2.69420549     0.74677527
O     -0.50200605    -3.89315077     0.93820753
N     -1.33098589    -1.97313033     0.03491517
C     -1.39714507    -0.52509398    -0.03813233
H      0.74738358     1.85637729    -0.01128881
H      0.54836352    -0.24518873    -0.90735403
H      1.80004149    -0.20123591     1.21142028
H      0.28944551    -0.10798273     2.13068837
H      1.30680675    -2.50352349     1.77447210
H     -2.15321004    -2.50974407    -0.18781046
H     -1.97410434    -0.08355072     0.78905463
H     -1.88516958    -0.22824134    -0.97142268
      15
Molecule      10846 -1466.75569309   OC1CNC(=O)OC1
O     -0.05962779     1.43921028    -0.02179449
C      0.01234025     0.02672959     0.00208698
C     -1.41927395    -0.49473924    -0.00105192
N     -1.41982071    -1.89999783    -0.37285068
C     -0.38629947    -2.64049039    -0.88422342
O     -0.43971228    -3.83300515    -1.04770422
O      0.75141613    -1.95721016    -1.19897151
C      0.71148942    -0.53095890    -1.23580876
H      0.81831587     1.79243407     0.15256079
H      0.53721460    -0.33919789     0.89682564
H     -1.87514917    -0.36819955     0.98637358
H     -1.99636676     0.11132599    -0.71316935
H     -2.23020062    -2.45789815    -0.15931617
H      0.19338246    -0.18192870    -2.13908546
H      1.75417947    -0.20530043    -1.29019697
      15
Molecule      10847 -1442.49931457   OC1COC(=N)OC1
O      0.02070024     1.39032182    -0.14224679
C      0.03155622    -0.01773278    -0.01315314
C      0.67834395    -0.46801455     1.29176919
O      0.53372877    -1.87513595     1.46881606
C     -0.66376854    -2.45946991     1.23859692
N     -0.90122957    -3.58170499     1.76287694
O     -1.52176505    -1.85741125     0.36698395
C     -1.41844472    -0.46834791     0.04415270
H      0.91227075     1.68686702    -0.34967818
H      0.53528357    -0.50587334    -0.85996540
H      1.75531858    -0.28003365     1.30615349
H      0.22051234     0.07663432     2.12907027
H     -1.80976990    -3.91639194     1.44870789
H     -1.94764857     0.13202583     0.79624688
H     -1.92153243    -0.34136404    -0.91635017
      14
Molecule      10848 -1395.76052679   OC1COC(=O)OC1
O      0.03988428     1.37858745    -0.16370699
C      0.02888605    -0.02556694    -0.00504435
C      0.68051539    -0.45468457     1.30302126
O      0.50229662    -1.85671946     1.52674290
C     -0.63491336    -2.49886602     1.16986602
O     -0.80824230    -3.64041501     1.46972840
O     -1.55261847    -1.83141778     0.43499087
C     -1.42644285    -0.45102804     0.07513346
H      0.92746520     1.65465578    -0.41228481
H      0.51675631    -0.53916126    -0.84627090
H      1.76161255    -0.29040008     1.30210072
H      0.24331909     0.11735521     2.13108964
H     -1.94189329     0.16974364     0.81809278
H     -1.93599762    -0.33844857    -0.88380250
      20
Molecule      10849 -1929.01430849   CC1=CCC(O)CC1
C     -0.01993497     1.53158914     0.05805670
C      0.01438511     0.02987103    -0.02923464
C     -0.02745463    -0.61915458    -1.19600841
C     -0.02083178    -2.12045006    -1.33130584
C     -0.35656626    -2.82115196    -0.00933563
O     -0.04528172    -4.20808675    -0.04264506
C      0.44140005    -2.19498322     1.12824872
C      0.08738744    -0.71087317     1.28859478
H      0.88550032     1.92161325     0.54116420
H     -0.10602418     1.99444023    -0.92864662
H     -0.86615788     1.87293348     0.66895210
H     -0.07274396    -0.04608140    -2.12008022
H     -0.73237141    -2.42761106    -2.11118593
H      0.96471894    -2.47563093    -1.66717409
H     -1.43098718    -2.67860444     0.19971737
H     -0.51520798    -4.59995863    -0.78576606
H      0.25250228    -2.74465057     2.05553361
H      1.50873129    -2.30579876     0.90066938
H      0.82130961    -0.22184595     1.94263635
H     -0.87593943    -0.60436402     1.81058861
      17
Molecule      10850 -1631.08912785   CC1=NCC(O)CO1
C     -0.01879901     1.46973809     0.05983161
C      0.02649948    -0.02418499    -0.07067243
N     -0.03353852    -0.60621885    -1.19462193
C     -0.04053844    -2.06301313    -1.25300302
C     -0.38199020    -2.72633869     0.07780698
O     -0.01711395    -4.09417532    -0.00072414
C      0.40285526    -2.00732218     1.17378946
O      0.13178715    -0.60394014     1.16426587
H      0.90350449     1.83942502     0.51947234
H     -0.14682487     1.91938576    -0.92364688
H     -0.84540006     1.76635344     0.71346315
H     -0.75084309    -2.37489310    -2.02581975
H      0.94489679    -2.42253510    -1.57825119
H     -1.45825684    -2.61053293     0.27704018
H     -0.39588129    -4.55648100     0.75381302
H      0.13424934    -2.36248318     2.17337047
H      1.47596995    -2.18104231     1.01999174
      20
Molecule      10851 -1925.98594780   CC1CC=C(C)CO1
C     -0.02976023     1.52557645     0.08483169
C      0.02753701     0.00963011    -0.02053227
C      0.75965955    -0.48907819    -1.27197719
C      1.06574674    -1.95889581    -1.15780987
C      1.00217124    -2.61395067     0.00157818
C      1.25150287    -4.08814974     0.14699943
C      0.65334016    -1.87140725     1.27027383
O      0.68919985    -0.46598086     1.14713499
H      0.98191130     1.93899038     0.14426670
H     -0.52993126     1.95422390    -0.78905789
H     -0.57564688     1.82716236     0.98279248
H     -0.99983532    -0.39559497    -0.03779396
H      0.14113185    -0.29741839    -2.15859003
H      1.68494811     0.08838892    -1.41420219
H      1.33903817    -2.49082004    -2.06676834
H      1.46201515    -4.55470855    -0.81897531
H      2.10001307    -4.28687854     0.81463331
H      0.38423236    -4.59840083     0.58654011
H     -0.34004612    -2.20545654     1.62809748
H      1.36928599    -2.12469362     2.06274890
      22
Molecule      10852 -2115.49129740   CC1CCC(C)=CC1
C     -0.01598215     1.57889236     0.00010685
C      0.02133880     0.04884246    -0.01017641
C      0.73647656    -0.50668055    -1.24929083
C      0.66081565    -2.03787633    -1.30237128
C      0.96521513    -2.69126386     0.02788172
C      1.23691356    -4.17080767    -0.00742941
C      0.98167147    -1.98724105     1.16252939
C      0.68533092    -0.51321384     1.25779438
H      0.99834961     1.99568626    -0.01001208
H     -0.54485603     1.97048458    -0.87547672
H     -0.52122750     1.95990704     0.89446142
H     -1.01451742    -0.32073701    -0.03263945
H      0.30878753    -0.07677757    -2.16269269
H      1.78956612    -0.19396669    -1.21985855
H     -0.33913589    -2.35476598    -1.63728799
H      1.35217285    -2.42278848    -2.06437298
H      2.11103803    -4.40017483    -0.63111762
H      1.41652684    -4.57480216     0.99260761
H      0.39273524    -4.71781796    -0.44824447
H      1.22115862    -2.49513923     2.09546271
H      1.61741166     0.03933149     1.45979009
H      0.04460074    -0.32075690     2.12902537
      19
Molecule      10853 -1819.27357002   CC1COC(C)=NC1
C     -0.04627019     1.53948807    -0.01951584
C      0.02684638     0.01236559    -0.01470300
C      0.78930682    -0.52005775    -1.22301240
O      0.88660709    -1.94800515    -1.19931940
C      1.07216484    -2.52613538     0.02357827
C      1.34123637    -3.99428391    -0.13221181
N      1.03265943    -1.96591602     1.16025495
C      0.71201044    -0.54558820     1.23905359
H      0.95651090     1.98211242    -0.00575249
H     -0.56604422     1.91495525    -0.90751989
H     -0.58265138     1.90757571     0.86085794
H     -0.99107729    -0.39724097    -0.06008822
H      0.29435150    -0.27134387    -2.16605966
H      1.80393309    -0.09644252    -1.24883893
H      2.25095713    -4.15435599    -0.72000910
H      1.45136086    -4.45196400     0.84986791
H      0.51954396    -4.47336562    -0.67434153
H      1.63837333     0.01382652     1.43884348
H      0.07528348    -0.39160054     2.11856371
      22
Molecule      10854 -2111.09810361   CC1CCC(C)C=C1
C     -0.14409093     1.57216774     0.03088363
C     -0.02309421     0.04092756     0.01506619
C      0.62959667    -0.46629705    -1.28131269
C      0.99514171    -1.95227105    -1.18179740
C      2.00145028    -2.22402311    -0.04513637
C      3.45876187    -1.94189857    -0.46001468
C      1.62883217    -1.44678096     1.19452570
C      0.73215366    -0.46125727     1.22333764
H      0.84518977     2.04233660    -0.00118488
H     -0.71584416     1.92961206    -0.83208571
H     -0.65000974     1.92146284     0.93735093
H     -1.04662874    -0.36580504     0.06415948
H     -0.04233624    -0.29352168    -2.12991445
H      1.53333494     0.12608751    -1.47736949
H      0.08056216    -2.52902746    -0.99375244
H      1.40127730    -2.31188769    -2.13422876
H      1.94753793    -3.29327828     0.20546700
H      3.58868017    -0.90004476    -0.77003714
H      4.14749807    -2.12440580     0.37162671
H      3.75888491    -2.58661429    -1.29315988
H      2.14484130    -1.72719977     2.11136221
H      0.51359890     0.03510013     2.16777728
      20
Molecule      10855 -1925.32329780   CC1CCC(O)C=C1
C     -0.06758464     1.56194315     0.02353582
C      0.03077255     0.02934280     0.00237486
C      0.70062453    -0.48711996    -1.28090178
C      1.00997844    -1.98402726    -1.18024672
C      1.97513709    -2.28125643    -0.02274311
O      3.34208854    -2.03317104    -0.37894649
C      1.60614802    -1.51290709     1.22056657
C      0.74912365    -0.49050638     1.22556016
H      0.92861698     2.01826682     0.01032068
H     -0.61802203     1.93012724    -0.84828667
H     -0.58446868     1.91553845     0.92196295
H     -0.99877874    -0.36437528     0.02974470
H      0.06437363    -0.27780523    -2.14766139
H      1.63506696     0.06888818    -1.44438982
H      0.07693190    -2.53898780    -1.01495914
H      1.45382396    -2.36065347    -2.10676522
H      1.95017367    -3.35638806     0.19155350
H      3.48424532    -1.08296480    -0.31593498
H      2.10781749    -1.81273934     2.13746124
H      0.53424790     0.02155563     2.16265174
      20
Molecule      10856 -1922.34137280   CC1COC(C)C=C1
C     -0.05429353     1.58008880     0.01286449
C      0.01692657     0.04295220    -0.00404747
C      0.75872499    -0.48559901    -1.23956649
O      2.15649022    -0.27648268    -1.12555596
C      2.75053504    -1.04423007    -0.08731000
C      4.16249273    -0.49841770     0.11428693
C      1.93413477    -1.00637031     1.18041965
C      0.70478628    -0.49851932     1.22578437
H      0.95150369     2.00085512    -0.07361917
H     -0.65845256     1.95398716    -0.82096620
H     -0.49848234     1.94845876     0.94310349
H     -1.00947699    -0.34997667    -0.03221351
H      0.54323889    -1.55809643    -1.37517666
H      0.44565701     0.04075348    -2.14687579
H      2.83025704    -2.09734411    -0.42174722
H      4.12225844     0.53541970     0.46892610
H      4.70651601    -1.10021991     0.84851022
H      4.71018280    -0.52199274    -0.83154111
H      2.40544384    -1.41990197     2.06884407
H      0.16039285    -0.45753538     2.16645599
      18
Molecule      10857 -1736.32121079   CC1OCC(O)C=C1
C      0.05788309     1.52372080    -0.03082830
C      0.05170258    -0.00219210     0.00544465
O      0.71256878    -0.45095000    -1.17198982
C      0.95360897    -1.85082808    -1.15632722
C      1.99445238    -2.18623001    -0.08853006
O      3.30253766    -1.77985873    -0.48807388
C      1.59473579    -1.53781404     1.21602387
C      0.70159248    -0.55069907     1.25190877
H      1.08297231     1.90240360     0.01805818
H     -0.40028272     1.87672319    -0.95819290
H     -0.50497091     1.92988367     0.81473534
H     -0.99996219    -0.34863576    -0.02432657
H      0.01857868    -2.40570238    -0.97419525
H      1.33380434    -2.11406487    -2.14681809
H      2.05735654    -3.27419540     0.03020407
H      3.24733889    -0.82806754    -0.63708088
H      2.08630169    -1.88484893     2.12030243
H      0.40572038    -0.09189525     2.19260263
      18
Molecule      10858 -1737.45386538   OC1CCC(O)C=C1
O     -0.05520225     1.44790897     0.00771174
C      0.00703341     0.02383993    -0.02800626
C     -1.42722131    -0.49628808     0.03967471
C     -1.46913017    -1.99671858    -0.26614925
C     -0.94461270    -2.30435682    -1.67782481
O     -1.93770070    -2.08845441    -2.68753220
C      0.29869672    -1.51179608    -1.99747551
C      0.70723115    -0.47019208    -1.27325832
H      0.84519097     1.78854592     0.01152354
H      0.55937713    -0.34449339     0.85582371
H     -1.85527616    -0.27578627     1.02167037
H     -2.02030726     0.06235053    -0.69525757
H     -0.85421375    -2.53712586     0.46573832
H     -2.48789125    -2.38590491    -0.18301863
H     -0.72572163    -3.37618257    -1.74977492
H     -2.00599727    -1.13733819    -2.82364197
H      0.83519114    -1.80205981    -2.89751660
H      1.60259263     0.07805726    -1.56517086
      24
Molecule      10859 -2243.87345966   CC1CCC(C)CC1
C     -0.15366556     1.58800518     0.01204959
C     -0.03064169     0.06180624     0.00267418
C      0.67270468    -0.44662132    -1.26706339
C      0.80685333    -1.97720780    -1.27857796
C      1.51767867    -2.53101877    -0.02604037
C      3.03001002    -2.25866991    -0.03901569
C      0.83095161    -1.99077187     1.24571772
C      0.69676733    -0.46016397     1.25321492
H      0.83581459     2.06113930     0.00514808
H     -0.69930958     1.95025157    -0.86611073
H     -0.68241233     1.94073830     0.90430598
H     -1.04696056    -0.36260857     0.01009750
H      0.12116633    -0.11700336    -2.15618113
H      1.66481150     0.02090582    -1.33608183
H     -0.19909911    -2.41555335    -1.33348238
H      1.33439164    -2.30361603    -2.18312182
H      1.39233912    -3.62192480    -0.03070531
H      3.26365828    -1.18964468    -0.03551004
H      3.51304079    -2.70162423     0.83868746
H      3.49615102    -2.69213111    -0.93048304
H     -0.17381509    -2.42978395     1.31510169
H      1.37562755    -2.32682942     2.13646573
H      1.69006001     0.00669452     1.30829750
H      0.16234024    -0.14017441     2.15619174
      22
Molecule      10860 -2056.18286744   CC1CCC(C)OC1
C     -0.20189273     1.55465365     0.04840928
C      0.00681311     0.03467529     0.00531524
C      0.72799509    -0.43784457    -1.27393145
C      2.22151084    -0.07447128    -1.25070420
C      2.87312113    -0.53048088     0.06073567
C      4.31731372    -0.07479549     0.20568496
O      2.15788857    -0.01461580     1.18051902
C      0.81082249    -0.45416363     1.21975842
H      0.75193461     2.08369561     0.12301314
H     -0.72095365     1.90909038    -0.84826908
H     -0.80374638     1.83993002     0.91794659
H     -0.97795709    -0.44972471     0.04563171
H      0.63067867    -1.52925584    -1.35089230
H      0.24454552    -0.01857859    -2.16362249
H      2.73948152    -0.53736712    -2.09886825
H      2.35553549     1.00960263    -1.34943718
H      2.83462819    -1.63546974     0.10178053
H      4.37630477     1.01791820     0.17898514
H      4.73240557    -0.41584034     1.15790121
H      4.93102398    -0.47527565    -0.60697735
H      0.39166677    -0.06518821     2.15362029
H      0.77782417    -1.55685304     1.26810838
      22
Molecule      10861 -2058.81526967   CC1CCC(O)CC1
C     -0.03697462     1.56747515     0.02825221
C      0.02518511     0.03764893     0.01054945
C      0.73249291    -0.49038846    -1.24981862
C      0.81114784    -2.02492835    -1.27145037
C      1.47941424    -2.58752117    -0.00660510
O      2.88384218    -2.33275149     0.01023329
C      0.78632396    -2.05520621     1.25798742
C      0.70775906    -0.52057022     1.27154954
H      0.97062988     2.00046987     0.04332332
H     -0.55064488     1.95660213    -0.85743071
H     -0.56801487     1.93541042     0.91274693
H     -1.00640786    -0.34701147    -0.00417577
H      0.22052677    -0.12912849    -2.14926574
H      1.74644623    -0.06385463    -1.29619904
H     -0.20385135    -2.43774004    -1.34466169
H      1.36376136    -2.37144340    -2.15093129
H      1.40892367    -3.68059965    -0.02038209
H      3.01744364    -1.38002635     0.02279020
H     -0.22982046    -2.46941189     1.30136799
H      1.32165802    -2.42280313     2.13959395
H      1.72051425    -0.09552461     1.34799557
H      0.17816878    -0.18081166     2.16916908
      20
Molecule      10862 -1871.63170510   CC1CCC(O)CO1
C      0.03992965     1.51893719     0.08832401
C      0.05107033     0.00103289    -0.00455036
C      0.70384738    -0.52557061    -1.28934916
C      0.84898841    -2.05565104    -1.25222656
C      1.50656640    -2.50068816     0.06468554
O      2.86862847    -2.09619281     0.13146568
C      0.73141462    -1.90130778     1.23897462
O      0.75107603    -0.48264754     1.14768376
H      1.06157860     1.91079415     0.05621147
H     -0.52177157     1.95056439    -0.74547284
H     -0.42127592     1.84219707     1.02524931
H     -0.98640554    -0.37612979     0.04434774
H      0.11454171    -0.21228566    -2.15817215
H      1.69422864    -0.06499078    -1.39407401
H     -0.13952290    -2.52757131    -1.33274123
H      1.44813452    -2.40822611    -2.09706455
H      1.50373197    -3.59439466     0.13642893
H      2.86103815    -1.18097781     0.43784496
H     -0.30522335    -2.27550255     1.25630247
H      1.21290769    -2.15620045     2.18741160
      20
Molecule      10863 -1865.52729298   CC1COC(C)CO1
C     -0.09881882     1.53277514     0.04212544
C     -0.00201889     0.01739083    -0.00778865
C      0.71017178    -0.49467312    -1.26037403
O      0.89634055    -1.90119427    -1.21684892
C      1.56278194    -2.35640522    -0.03575142
C      3.05289682    -2.00233661    -0.03054434
C      0.82129397    -1.82403807     1.19422891
O      0.71429802    -0.41044488     1.14928968
H      0.89855021     1.98272626     0.01713988
H     -0.67408695     1.91196392    -0.80804425
H     -0.59218915     1.84932875     0.96468283
H     -1.01199514    -0.42824883     0.01855558
H      0.10983198    -0.29601766    -2.15403909
H      1.67128066     0.03151954    -1.37128610
H      1.45367463    -3.44670289    -0.06689505
H      3.21237373    -0.93800756     0.15946931
H      3.56822904    -2.56196274     0.75686196
H      3.50526081    -2.26346606    -0.99101764
H     -0.18245267    -2.27709268     1.23715097
H      1.35627029    -2.07240777     2.11618083
      20
Molecule      10864 -1871.62166495   CC1COC(C)OC1
C     -0.13066301     1.56409484     0.01138590
C      0.02471432     0.03907026     0.00239558
C      0.78829935    -0.45318809    -1.23735453
O      2.15746673    -0.07438566    -1.17335676
C      2.78200459    -0.57279784    -0.01225902
C      4.22652099    -0.12332694    -0.01574408
O      2.16703959    -0.08707771     1.15928151
C      0.79843043    -0.46663909     1.23040099
H      0.84841004     2.04874649     0.01028435
H     -0.68237703     1.90805791    -0.86965133
H     -0.67555872     1.89829305     0.90038866
H     -0.96761576    -0.43118141     0.00389548
H      0.70903876    -1.55101093    -1.31633292
H      0.38968920    -0.01716273    -2.15794443
H      2.70202015    -1.67936691    -0.01795067
H      4.26799507     0.96860154    -0.01005275
H      4.73773261    -0.50379943     0.87131434
H      4.73045674    -0.49422671    -0.91098260
H      0.40741742    -0.04069490     2.15893378
H      0.71979254    -1.56526089     1.29806124
      18
Molecule      10865 -1686.51829427   CC1OCC(O)CO1
C      0.05269911     1.48315116     0.03442417
C      0.07649271    -0.02871679     0.01062156
O      0.76090863    -0.44742699    -1.15070485
C      0.81226934    -1.86864712    -1.24790116
C      1.50434785    -2.44067511    -0.00530099
O      2.87264189    -2.07706073     0.02223714
C      0.77288428    -1.90832872     1.23236589
O      0.72387385    -0.48470667     1.17912660
H      1.07623041     1.86563786     0.05602635
H     -0.44914494     1.86223372    -0.85843697
H     -0.47612222     1.83369172     0.92336605
H     -0.94774716    -0.45102539    -0.01242155
H     -0.20426713    -2.28274390    -1.35195223
H      1.38500676    -2.10086351    -2.14840094
H      1.46942925    -3.53555889    -0.02336066
H      2.88977883    -1.11219517     0.03795495
H     -0.24622478    -2.32505003     1.29079433
H      1.31687318    -2.16952645     2.14269837
      20
Molecule      10866 -1872.51649345   OC1CCC(O)CC1
O     -0.09539842     1.44283518    -0.00141779
C      0.00175138     0.02442403     0.00426318
C      0.74569917    -0.49854177     1.23921099
C      0.74314808    -2.03486553     1.29216726
C     -0.68422246    -2.60526252     1.23343830
O     -1.39789370    -2.37291955     2.44600962
C     -1.43790128    -2.06061028     0.00878847
C     -1.42348683    -0.52477378    -0.04330043
H      0.79519367     1.80226473     0.06522663
H      0.53698652    -0.32268407    -0.89799057
H      1.77676954    -0.12218164     1.24487666
H      0.26300680    -0.08148177     2.13361619
H      1.31547526    -2.43117116     0.44292457
H      1.23390805    -2.38893068     2.20401645
H     -0.62816597    -3.69682123     1.16220470
H     -1.53831143    -1.42553532     2.53937511
H     -0.96781858    -2.46090525    -0.89909242
H     -2.46711657    -2.43248837     0.02698255
H     -1.98104852    -0.10148244     0.80383859
H     -1.92565650    -0.16164226    -0.94529583
      16
Molecule      10867 -1584.06482326   CC12CC(C1O)C2=O
C      0.02657234     1.49062501     0.02461202
C      0.01066083    -0.00882622    -0.00739649
C      0.56786675    -0.98393047    -1.12184211
C      0.00864652    -1.97188735    -0.03883787
C      0.65403987    -0.99984417     1.02099067
O      2.05259184    -0.90631192     1.08899460
C     -1.16759496    -0.99473799     0.01419672
O     -2.36123908    -0.98839440     0.02171658
H      1.05250548     1.87072400     0.05373598
H     -0.46702606     1.90475169    -0.86010516
H     -0.50087710     1.86571427     0.90775582
H      0.06725323    -0.96917389    -2.09097300
H      1.65210368    -0.98107325    -1.20858046
H      0.01467373    -3.05929862    -0.05030818
H      0.20532052    -1.01621156     2.02181250
H      2.38287400    -1.66872654     1.57432601
      15
Molecule      10868 -1458.82460091   CC12NC(C1O)C2=O
C      0.06593020     1.46575293    -0.01278770
C     -0.02181969    -0.02444109     0.06616432
N      0.62333114    -0.96499740    -0.97941206
C      0.01373657    -1.94514792     0.02963433
C      0.62353456    -1.00303289     1.11832516
O      2.00403095    -0.96836805     1.25444421
C     -1.20636380    -1.00824876     0.00955215
O     -2.38658496    -1.02253948    -0.16654193
H      1.10706948     1.79361768     0.06603867
H     -0.34940027     1.84146309    -0.95306829
H     -0.49894682     1.91700400     0.80868774
H      0.10123614    -0.96037846    -1.85933214
H      0.10904176    -3.02221819    -0.08662813
H      0.17423148    -1.03117622     2.11125541
H      2.35523602    -0.96368427     0.35157100
      14
Molecule      10869 -1389.57328342   CC12OC(C1O)C2=O
C      0.09590720     1.44568689    -0.03645184
C     -0.03309177    -0.03236438     0.09405693
O      0.58328798    -0.91821145    -0.96861485
C      0.03630041    -1.91547129     0.00110409
C      0.60419303    -1.01673750     1.14041924
O      1.98326986    -0.95985703     1.27956758
C     -1.21892825    -1.01834650    -0.01379007
O     -2.39656208    -1.05037686    -0.16160048
H      1.13607658     1.75546834     0.10441934
H     -0.24638979     1.77963696    -1.01961509
H     -0.51549688     1.93614911     0.72719634
H      0.19540113    -2.96851231    -0.21782717
H      0.14889155    -1.08313147     2.13102963
H      2.33732484    -0.92569563     0.37886897
      18
Molecule      10870 -1769.53026691   CC1C2CC1(C)C2=O
C     -0.14524469     1.55963835    -0.01052992
C      0.03074703     0.04679127     0.00941506
C      1.21271010    -0.63898066    -0.77362424
C      2.16169383    -0.16411632     0.37770345
C      0.88000033    -0.64869414     1.15410444
C      0.62182927    -0.65463925     2.63296202
C      0.93542805    -1.82302848     0.16229630
O      0.82490554    -3.01097866     0.14460186
H      0.78273421     2.11833894     0.12816481
H     -0.57925658     1.87348922    -0.96562080
H     -0.83870426     1.86744484     0.77968164
H     -0.94109918    -0.42961086    -0.15933237
H      1.40127669    -0.62620829    -1.84468265
H      3.07962537    -0.73506043     0.53311716
H      2.35861902     0.90634587     0.41648409
H      0.60864727     0.36105506     3.04264932
H     -0.34302384    -1.12190039     2.85602833
H      1.39543895    -1.22095234     3.16157996
      16
Molecule      10871 -1583.35699258   CC1C2CC1(O)C2=O
C     -0.14177904     1.55995898     0.02730824
C      0.05172028     0.05105662     0.07076324
C      1.19640879    -0.64974257    -0.75646114
C      2.21775951    -0.12533589     0.30977054
C      0.98679299    -0.60343087     1.16806843
O      0.83730971    -0.54296061     2.52977812
C      0.99476492    -1.81060976     0.22768888
O      0.89888830    -2.99979655     0.27678638
H      0.78784699     2.12981381     0.08230495
H     -0.65273825     1.84718222    -0.89738053
H     -0.77236567     1.87389918     0.86544486
H     -0.91999131    -0.44476773    -0.02356030
H      1.31716073    -0.67071557    -1.83427425
H      3.14950198    -0.68250779     0.42215516
H      2.39532867     0.94803360     0.30411186
H      0.73905510    -1.44311037     2.86197963
      17
Molecule      10872 -1643.63115961   CC1C2NC1(C)C2=O
C     -0.09025974     1.55923399     0.00230055
C     -0.01417769     0.04041237    -0.00419907
C      1.23408480    -0.64656154    -0.63817443
N      2.01787441    -0.16093764     0.57971008
C      0.70433776    -0.68003953     1.19202947
C      0.40832232    -0.62127514     2.65807818
C      0.90431262    -1.87663844     0.23145080
O      0.97518042    -3.06800441     0.23598130
H      0.86851390     2.00345151     0.27261813
H     -0.38159890     1.93063793    -0.98563302
H     -0.84752369     1.90054480     0.71645506
H     -0.96786571    -0.41418910    -0.28772280
H      1.62908794    -0.55592688    -1.64804397
H      2.79600940    -0.79277672     0.79110488
H      0.43844765     0.40947366     3.02440149
H     -0.58705033    -1.03014747     2.85790241
H      1.13295138    -1.21143301     3.22819273
      16
Molecule      10873 -1575.79550348   CC1C2OC1(C)C2=O
C     -0.08667918     1.54763682     0.00788587
C     -0.03760752     0.02884243    -0.01710900
C      1.23350073    -0.64380675    -0.60492704
O      1.98591111    -0.23198959     0.60910951
C      0.67335389    -0.69046095     1.17772564
C      0.44996210    -0.59130557     2.64926448
C      0.89471773    -1.90250857     0.22983085
O      0.93052567    -3.08898489     0.21474204
H      0.87814117     1.96105406     0.30763797
H     -0.34312527     1.94120184    -0.98071001
H     -0.85045426     1.89762761     0.71023608
H     -0.98872784    -0.41891617    -0.32707298
H      1.72020467    -0.50772441    -1.56814442
H      0.44627124     0.45191844     2.97944623
H     -0.51416189    -1.04011227     2.90766677
H      1.23440158    -1.12757490     3.19049630
      17
Molecule      10874 -1639.90689091   CN1C2CC1(C)C2=O
C      0.02327193     1.50232318    -0.09775682
N      0.01073897     0.04389708     0.05323575
C     -1.14284767    -0.59164499     0.81507896
C     -0.20182688    -1.80581084     1.01450291
C      0.70787796    -0.57058777     1.27715315
C      2.18586569    -0.49610980     1.50279122
C     -0.48674657     0.02720795     2.07378980
O     -0.71530599     0.76924046     2.97892775
H      1.01116670     1.80376095    -0.45880154
H     -0.70921869     1.77430734    -0.86366572
H     -0.20303982     2.06783116     0.81877556
H     -2.16381017    -0.56523884     0.43962338
H     -0.40437218    -2.47264172     1.85398185
H      0.03472057    -2.32701250     0.08546732
H      2.73347558    -0.93880490     0.66521155
H      2.51208814     0.54195943     1.62205170
H      2.45487095    -1.03634849     2.41554326
      14
Molecule      10875 -1396.74508914   OC1C2CC1(O)C2=O
O     -0.04605894     1.44470797    -0.06273890
C     -0.03997584     0.04581795    -0.02651848
C     -0.02558687    -0.67031585     1.38365419
C     -1.47292908    -0.09964792     1.58205197
C     -1.46178940    -0.59628531     0.07406331
O     -2.45880104    -0.52736379    -0.85943415
C     -0.73204936    -1.81041543     0.65123570
O     -0.77108237    -3.00249197     0.58276361
H      0.85456117     1.75379194     0.07624562
H      0.62811467    -0.37923725    -0.78475854
H      0.78241404    -0.70393169     2.10652563
H     -2.12605003    -0.62596166     2.27853773
H     -1.51791506     0.98141491     1.68510296
H     -2.80026364    -1.41824513    -1.00164155
      18
Molecule      10876 -1700.53371826   CC12CC(C1O)C2O
C     -0.00582485     1.44869464     0.05292051
C      0.01500501    -0.05446357     0.00508780
C      0.58140629    -0.98464137    -1.12016260
C      0.04254121    -1.96149084    -0.03824223
C      0.69154017    -1.01732133     1.02460251
O      2.09381753    -0.90516698     1.09131607
C     -1.19842761    -1.02033678     0.03598755
O     -1.98767814    -0.96572917     1.20123255
H      1.01227882     1.84785832     0.10379367
H     -0.49077708     1.86705928    -0.83577006
H     -0.55373352     1.79996858     0.93366519
H      0.05142429    -0.96689379    -2.07743571
H      1.66123059    -0.96732759    -1.25019442
H      0.05004116    -3.05257352    -0.06489684
H      0.24157700    -1.04418445     2.02010931
H      2.41621264    -1.55694168     1.72021947
H     -1.81822024    -1.00673434    -0.87031501
H     -2.61196088    -1.69705794     1.17552700
      17
Molecule      10877 -1576.78759595   CC12NC(C1O)C2O
C      0.02177290     1.43144050    -0.00759195
C     -0.01380988    -0.06525615     0.06019419
N      0.66491183    -0.95868015    -0.98216340
C      0.04854413    -1.92629863     0.01290193
C      0.65706239    -1.01364290     1.11703321
O      2.03692022    -0.96127099     1.26410487
C     -1.22347427    -1.02800385     0.04082881
O     -2.07195468    -0.98334741     1.15813772
H      1.05099591     1.79074529     0.08897458
H     -0.38707105     1.80190691    -0.95394987
H     -0.56971899     1.85753371     0.80877276
H      0.12682999    -0.95260601    -1.85508987
H      0.13449988    -3.00656770    -0.11527952
H      0.19240823    -1.05288672     2.09944776
H      2.38437141    -0.94022084     0.35993988
H     -1.77943153    -1.02437615    -0.90865429
H     -2.67904374    -1.72869481     1.11317419
      16
Molecule      10878 -1510.90098423   CC12OC(C1O)C2O
C      0.04864311     1.41349634    -0.02966359
C     -0.02528549    -0.07221107     0.09871444
O      0.60750472    -0.91889557    -0.96826694
C      0.06200070    -1.89653052     0.00701969
C      0.65249722    -1.02215946     1.14449719
O      2.03347179    -0.95225762     1.27053879
C     -1.23049250    -1.03240168     0.02900832
O     -2.08907426    -1.02834959     1.13475597
H      1.08104459     1.75622518     0.08971686
H     -0.32215678     1.74044090    -1.00567079
H     -0.56170699     1.87994736     0.74983761
H      0.20487528    -2.95362646    -0.21964985
H      0.20033603    -1.09190454     2.13277536
H      2.36757995    -0.90871373     0.36267679
H     -1.74444630    -1.01073581    -0.93785428
H     -2.74258366    -1.72471153     1.01839640
      22
Molecule      10879 -2068.60253485   CC1C2CC1(C)C2C
C     -0.12071559     1.64159354     0.16551089
C      0.01063603     0.12463013     0.11727158
C      1.13988073    -0.58622621    -0.69506061
C      2.13730364    -0.16499343     0.42020955
C      0.86501453    -0.66884964     1.17249062
C      0.64832758    -0.73576943     2.66223119
C      0.87770400    -1.86971057     0.15786214
C     -0.32570012    -2.77672026    -0.06018362
H      0.82559264     2.16529807     0.32029208
H     -0.55308849     2.01521444    -0.76978062
H     -0.79793877     1.94016633     0.97423635
H     -0.98427740    -0.29845241    -0.04524002
H      1.30413360    -0.53837323    -1.77361983
H      3.03426531    -0.78292218     0.52712990
H      2.38861395     0.89266054     0.50432282
H      0.68266977     0.26217310     3.11381362
H     -0.32633792    -1.17601820     2.90198518
H      1.41891026    -1.34643959     3.14628496
H      1.77558498    -2.49133537     0.26418465
H     -1.26778374    -2.24214580    -0.20264420
H     -0.16980229    -3.40562473    -0.94401440
H     -0.45551454    -3.44970112     0.79529004
      20
Molecule      10880 -1884.34190939   CC1C2CC1(C)C2O
C     -0.15573208     1.56112456    -0.04910674
C      0.03528742     0.05061287    -0.01255026
C      1.21666294    -0.65768521    -0.75404974
C      2.15408140    -0.16200521     0.38188254
C      0.87171853    -0.65546810     1.11967059
C      0.59082492    -0.66395009     2.59828980
C      0.96113324    -1.89450075     0.16149859
O     -0.11740563    -2.76668612    -0.02723582
H      0.76805001     2.12369038     0.10426626
H     -0.57151652     1.86944646    -1.01483310
H     -0.86581862     1.87510720     0.72441827
H     -0.94687539    -0.40912455    -0.18838994
H      1.42101463    -0.65488433    -1.82590323
H      3.06412407    -0.74569548     0.55170253
H      2.37005404     0.90478407     0.41854611
H      0.51909498     0.35242082     3.00130224
H     -0.35309230    -1.17856895     2.81038158
H      1.38367767    -1.18573146     3.14546557
H      1.83123997    -2.53631967     0.32501460
H     -0.90787090    -2.25947706    -0.23687220
      20
Molecule      10881 -1884.14236138   CC1C2CC1(O)C2C
C     -0.11083336     1.63976334     0.17020951
C      0.01580722     0.12346257     0.12059263
C      1.15339167    -0.59906991    -0.67919623
C      2.15147792    -0.16548359     0.43337299
C      0.86154071    -0.66201685     1.16046537
O      0.57452773    -0.65661079     2.51509098
C      0.87941806    -1.88354647     0.17225910
C     -0.32765374    -2.78463458    -0.04040941
H      0.83944829     2.16126396     0.30416560
H     -0.56474386     2.01301824    -0.75452849
H     -0.76611020     1.93310418     0.99745666
H     -0.97601562    -0.30273623    -0.04509216
H      1.32601249    -0.55922319    -1.75307202
H      3.04371041    -0.78888174     0.54642775
H      2.40046074     0.89232170     0.50748513
H      1.25279971    -1.16429358     2.97356988
H      1.77831497    -2.50201413     0.28863326
H     -1.26297821    -2.24399818    -0.20082335
H     -0.17038497    -3.43560684    -0.90751328
H     -0.47123266    -3.43246562     0.83166617
      18
Molecule      10882 -1699.35086291   CC1C2CC1(O)C2O
C     -0.17424205     1.55083416    -0.00586567
C      0.03137287     0.04365625     0.02365165
C      1.19606373    -0.66110865    -0.75183042
C      2.17721368    -0.14383530     0.34387727
C      0.93619711    -0.65113391     1.11058087
O      0.79863657    -0.61358942     2.48426513
C      0.99606325    -1.90135062     0.17095261
O     -0.09337585    -2.77520026     0.04217439
H      0.75364221     2.12087753     0.07805967
H     -0.66511459     1.85449911    -0.93701400
H     -0.82325383     1.85689025     0.82186552
H     -0.94888075    -0.43406565    -0.10545770
H      1.36207439    -0.66327117    -1.82708600
H      3.09826143    -0.71669890     0.48139860
H      2.37422681     0.92591743     0.36453431
H      0.11737165    -1.24990548     2.73024805
H      1.87801798    -2.53315513     0.30469004
H     -0.84831134    -2.29534315    -0.31211880
      20
Molecule      10883 -1879.28418307   CC1C2OC1(C)C2C
C     -0.18201614     1.55014113     0.81117173
C     -0.13826834     0.06690562     0.49256924
C      1.04786820    -0.49229241    -0.33618891
O      1.94588457    -0.23545224     0.81221442
C      0.72898839    -0.87429443     1.39207717
C      0.68530744    -1.08916015     2.87321302
C      0.80912212    -1.91780143     0.23174428
C     -0.34329141    -2.82033058    -0.17933041
H      0.81390009     1.91642947     1.06781067
H     -0.55407742     2.12189623    -0.04611195
H     -0.85614808     1.75045887     1.65165765
H     -1.12595891    -0.31896842     0.22628593
H      1.40595667    -0.19111051    -1.32215321
H      0.72263955    -0.13378938     3.40583528
H     -0.23906424    -1.60423834     3.15454053
H      1.53390615    -1.69931869     3.19757630
H      1.75151451    -2.47076931     0.28313594
H     -1.30236387    -2.30140818    -0.24925672
H     -0.14116309    -3.27428317    -1.15566265
H     -0.46093106    -3.63886535     0.53951753
      18
Molecule      10884 -1694.74055084   CC1C2OC1(C)C2O
C     -0.08206090     1.57723686     0.00311005
C     -0.03751338     0.06148050    -0.02243218
C      1.22025436    -0.64630231    -0.58567698
O      1.99262585    -0.22008277     0.59867470
C      0.68721231    -0.69163925     1.14325772
C      0.45885914    -0.62513233     2.61954537
C      0.85364202    -1.92693750     0.22523571
O     -0.30032961    -2.67271652    -0.04593315
H      0.88306955     1.98732581     0.30890302
H     -0.33111068     1.97643114    -0.98618174
H     -0.84899857     1.93471484     0.69928879
H     -0.98438745    -0.39180016    -0.32484793
H      1.70455837    -0.54392326    -1.55805432
H      0.44559596     0.41234709     2.96711932
H     -0.50244688    -1.08657690     2.86652033
H      1.24846337    -1.16102025     3.15521158
H      1.72561326    -2.54040218     0.47797114
H     -0.08051013    -3.34977904    -0.69303104
      19
Molecule      10885 -1752.72932838   CC1N2CC1(O)C2C
C     -0.11278418     1.59741207     0.22918780
C      0.04358939     0.08881109     0.18554278
N      1.18207945    -0.52539413    -0.67474308
C      2.11565044    -0.15385956     0.48641948
C      0.86577891    -0.71984465     1.20654641
O      0.56303055    -0.80403213     2.55737433
C      0.93374413    -1.83304097     0.11609171
C     -0.22089716    -2.73675958    -0.27243881
H     -0.36342266     1.97192284    -0.76885144
H     -0.94131855     1.85204071     0.89827649
H      0.76958968     2.13524992     0.58006123
H     -0.91962593    -0.34650217    -0.08407845
H      3.03244916    -0.75000326     0.50685932
H      2.34060536     0.90857825     0.55884831
H      1.24069852    -1.33162652     2.99451716
H      1.85669849    -2.42402702     0.13996142
H     -0.08198337    -3.09896513    -1.29643500
H     -0.23211776    -3.60909851     0.38960965
H     -1.20441992    -2.26744418    -0.21105880
      19
Molecule      10886 -1748.51873985   CN1C2CC1(C)C2O
C      0.02307952     1.51718095    -0.04543527
N      0.03597388     0.05405739     0.01412608
C     -1.11348456    -0.70409367     0.64066511
C     -0.14778518    -1.91776493     0.66665785
C      0.64512143    -0.68716827     1.20387534
C      2.09539890    -0.57713843     1.57342155
C     -0.60486179    -0.40092289     2.09009384
O     -0.69632611     0.87166858     2.67668212
H      1.03765419     1.85352748    -0.28828275
H     -0.61716444     1.80828238    -0.88659731
H     -0.31306414     2.03955028     0.85372458
H     -2.12694937    -0.65788623     0.23748766
H     -0.36095522    -2.72759562     1.36715988
H      0.16706773    -2.26233933    -0.31638097
H      2.72953670    -0.80083194     0.70994502
H      2.33189877     0.43230458     1.92517784
H      2.34263956    -1.27969976     2.37588338
H     -0.83640845    -1.18068769     2.83217330
H     -1.55483093     0.94422174     3.10515703
      16
Molecule      10887 -1514.78213030   OC1C2CC1(O)C2O
O      0.20679614     1.40561742    -0.15158711
C      0.06524069     0.02340349    -0.00433061
C     -0.02568834    -0.65539885     1.40343983
C     -1.48588026    -0.12128168     1.51018834
C     -1.35457275    -0.65172439     0.06033623
O     -2.37974338    -0.61860597    -0.86109413
C     -0.64980417    -1.88862456     0.67849232
O      0.11152894    -2.65461938    -0.22192512
H     -0.52536996     1.85390905     0.28325293
H      0.77559889    -0.43623108    -0.68918264
H      0.72740939    -0.66268133     2.18778815
H     -2.16836896    -0.66771802     2.16625878
H     -1.61233561     0.95409485     1.64878132
H     -2.07153403    -1.05057973    -1.66599536
H     -1.29104175    -2.51532702     1.31035276
H      0.64519134    -3.27672860     0.28148590
      16
Molecule      10888 -1598.40404214   CC12CC1C(=O)C2O
C     -0.00208146     1.53825077     0.03486022
C      0.03026319     0.03878063    -0.01664560
C     -0.86041759    -0.84737140     0.77553234
C      0.64582649    -0.95808508     1.02310746
C      1.23491549    -1.74092732    -0.09969538
O      1.99659176    -2.66491532    -0.18839262
C      0.63038273    -0.77888331    -1.16688582
O     -0.29303682    -1.27108089    -2.10883772
H      0.96946617     1.96933351    -0.22946000
H     -0.74527212     1.93322060    -0.66687505
H     -0.27035236     1.89294579     1.03490920
H     -1.39727302    -0.37210205     1.59077928
H     -1.39589196    -1.66098865     0.29856958
H      1.07298485    -0.77619372     2.00177843
H      1.45770516    -0.23268238    -1.65011912
H      0.13812773    -1.98466450    -2.59228553
      16
Molecule      10889 -1529.08558114   CC12CN1C(=N)C2O
C     -0.05179320     1.52484080    -0.00302029
C     -0.03153235     0.02694006    -0.04382843
C     -0.78832881    -0.84000853     0.87252880
N      0.69981911    -0.80768313     1.02755916
C      1.16743983    -1.68165625    -0.02805353
N      1.83483834    -2.73609657     0.10500692
C      0.60316771    -0.81975702    -1.16104048
O     -0.19288034    -1.50620240    -2.09263331
H      0.90669079     1.94451463    -0.32660908
H     -0.83494890     1.92143607    -0.65987976
H     -0.25222772     1.88146180     1.01109157
H     -1.29883929    -0.36676088     1.70520447
H     -1.25011720    -1.75456261     0.51110248
H      2.02966621    -3.14609159    -0.81089872
H      1.41330709    -0.25774947    -1.64958475
H     -0.39702408    -0.91480273    -2.82415708
      15
Molecule      10890 -1477.43841429   CC12CN1C(=O)C2O
C     -0.00590386     1.55000885     0.03616412
C     -0.03593341     0.05525910    -0.05200465
C     -0.84229588    -0.81357630     0.81247293
N      0.64774203    -0.83725908     1.02011625
C      1.12435215    -1.67925308    -0.05735639
O      1.77184140    -2.67893700    -0.01648523
C      0.57930529    -0.76729212    -1.18224904
O     -0.32350182    -1.29523577    -2.12034303
H      0.98041867     1.94360482    -0.22903235
H     -0.74085327     1.98569150    -0.64956747
H     -0.24659735     1.88348749     1.04914279
H     -1.35736530    -0.35661424     1.65108268
H     -1.32376151    -1.69906999     0.40834671
H      1.40966831    -0.22486567    -1.66077240
H      0.14094985    -1.96884153    -2.62981515
      15
Molecule      10891 -1470.86776264   CC12NC1C(=O)C2O
C     -0.02991815     1.52167582     0.06164083
C      0.12757953     0.03630384    -0.02000666
N     -0.80041883    -0.91131330     0.61059648
C      0.66382230    -0.94602481     0.99140170
C      1.29661897    -1.76277540    -0.10978876
O      2.06150794    -2.68002456    -0.14570073
C      0.70358880    -0.78519459    -1.19868159
O     -0.18407265    -1.25149652    -2.16642828
H      0.90198202     2.02899043    -0.20716828
H     -0.80894615     1.86565467    -0.62737127
H     -0.30936044     1.83714694     1.07272057
H     -1.28059594    -0.43085040     1.37208795
H      0.96560443    -0.79942384     2.02077056
H      1.52563768    -0.27373015    -1.71131100
H     -0.92402145    -1.64092329    -1.68132895
      14
Molecule      10892 -1407.11342810   CC12OC1C(=O)C2O
C     -0.09007789     1.50476007     0.07240992
C      0.16527826     0.03802543    -0.03022436
O     -0.74712095    -0.87722252     0.59180413
C      0.65321104    -0.94097427     0.98017146
C      1.28171172    -1.78614111    -0.11902857
O      1.99057663    -2.74562411    -0.14709042
C      0.74115510    -0.77805890    -1.21058867
O     -0.14807957    -1.20370004    -2.19664665
H      0.82054405     2.06978326    -0.14883868
H     -0.85757354     1.80721206    -0.64759983
H     -0.43600053     1.76693701     1.07535402
H      0.88537238    -0.81773835     2.03101156
H      1.58698128    -0.29249026    -1.71005288
H     -0.89656762    -1.60564378    -1.73741014
      18
Molecule      10893 -1785.87500605   CC1C(=O)C2CC12C
C     -0.09130547     1.61048279     0.01926238
C      0.07411929     0.09586995     0.03160373
C      1.13308526    -0.59775390    -0.87193729
O      1.26297513    -0.66128277    -2.06294164
C      1.77454501    -1.29459908     0.28598065
C      2.15752145    -0.24779295     1.33132379
C      0.72504728    -0.63675924     1.23035733
C     -0.04815585    -1.28065087     2.34442052
H      0.83241479     2.12658511     0.29725891
H     -0.37019275     1.94748859    -0.98393215
H     -0.87657326     1.93117993     0.71187286
H     -0.88476730    -0.38267759    -0.21081449
H      2.21406644    -2.28489843     0.29543754
H      2.70271742    -0.66056002     2.17503825
H      2.51130565     0.73066599     1.02048045
H     -0.49205166    -0.52470653     3.00293728
H     -0.86313691    -1.90161681     1.95639808
H      0.59699163    -1.91479884     2.96086891
      16
Molecule      10894 -1596.66395838   CC1C(=O)C2CC12O
C     -0.10282690     1.61966153    -0.00983861
C      0.06496776     0.10618781     0.01290607
C      1.13616701    -0.59412378    -0.87184084
O      1.29287184    -0.63373230    -2.06115041
C      1.75133913    -1.31290592     0.28306598
C      2.12801733    -0.28520757     1.36626703
C      0.69505874    -0.61110568     1.21438700
O     -0.12045936    -1.12746450     2.19334375
H      0.82331267     2.13740411     0.25858776
H     -0.38670023     1.94790486    -1.01431964
H     -0.88434359     1.94161970     0.68553013
H     -0.88834876    -0.38681492    -0.21788118
H      2.19082559    -2.30293757     0.28592428
H      2.62226567    -0.75064204     2.21683424
H      2.54489675     0.68352815     1.10279235
H      0.39135692    -1.26321969     2.99676716
      17
Molecule      10895 -1658.05132721   CC1C(=O)C2NC12C
C     -0.05681655     1.59682289     0.03887848
C      0.04721219     0.07881502     0.00385827
C      1.12223225    -0.60430277    -0.89729017
O      1.28053444    -0.66455216    -2.08172418
C      1.73130069    -1.30719337     0.29206960
N      2.07049593    -0.19276013     1.25552261
C      0.69018462    -0.68441589     1.18908731
C     -0.02674446    -1.26743452     2.36663228
H      0.88404275     2.03515695     0.37926324
H     -0.27648907     1.98247272    -0.96136258
H     -0.85809416     1.92659905     0.70865837
H     -0.91540744    -0.37920546    -0.25985566
H      2.24883797    -2.25697797     0.35099118
H      2.52634210    -0.64937763     2.04733973
H     -0.36685339    -0.47997740     3.04882322
H     -0.90666700    -1.83590167     2.04841757
H      0.62605502    -1.94094808     2.93252426
      16
Molecule      10896 -1595.53695138   CC1C(=O)C2OC12C
C     -0.06868369     1.58336097     0.04866415
C      0.02499572     0.06546700    -0.02024624
C      1.12628502    -0.59679095    -0.90938517
O      1.32228521    -0.63245231    -2.08745003
C      1.72231136    -1.30444573     0.30125099
O      2.01267309    -0.23386128     1.23445879
C      0.66609061    -0.70211244     1.16215917
C      0.01092962    -1.22606818     2.39787428
H      0.86876050     2.00584719     0.41868285
H     -0.26233394     1.99569853    -0.94605429
H     -0.88090951     1.90400532     0.70918147
H     -0.93471290    -0.38161663    -0.31209218
H      2.29728481    -2.21858409     0.39463902
H     -0.32525789    -0.40164768     3.03610963
H     -0.86380321    -1.83264384     2.14353820
H      0.71134462    -1.83724685     2.97260413
      17
Molecule      10897 -1666.15561200   CC1C(=O)N2CC12C
C     -0.05524114     1.64336204    -0.01113939
C      0.07089501     0.12662720     0.05906266
C      1.13528229    -0.60643353    -0.77904187
O      1.42212746    -0.65424844    -1.93428165
N      1.67669704    -1.37097384     0.33284631
C      2.17314319    -0.32449912     1.28704497
C      0.72617660    -0.58222322     1.25740658
C     -0.02573500    -1.26359624     2.36053437
H      0.88517859     2.14321040     0.23787513
H     -0.33645801     1.94843449    -1.02345610
H     -0.82438605     2.00653203     0.67778098
H     -0.89783207    -0.34035772    -0.15935713
H      2.75228371    -0.75714670     2.09681820
H      2.59503153     0.58970167     0.87720378
H     -0.44772380    -0.52623602     3.05291647
H     -0.85079569    -1.86340213     1.96266953
H      0.63254636    -1.92453503     2.93110615
      17
Molecule      10898 -1671.04328325   CN1C(=O)C2CC12C
C      0.24077001     1.34657852     0.01900149
N     -0.25241411    -0.01457648     0.03744387
C     -0.10118048    -0.96622178    -0.97720705
O     -0.06607720    -0.85001000    -2.17198283
C      0.03747025    -2.09298472     0.03856106
C      1.21964653    -1.72783173     0.94436598
C     -0.09366638    -1.01864199     1.10464285
C     -0.93760453    -0.96882557     2.34085122
H      1.27210233     1.42319271     0.39199299
H      0.21781644     1.69299975    -1.01714277
H     -0.39683293     2.00298434     0.61957777
H     -0.39156168    -3.08406119    -0.00101590
H      1.46450564    -2.47506922     1.69491576
H      2.08072451    -1.21388745     0.52671811
H     -0.64177395    -0.13707908     2.99051806
H     -1.99367582    -0.84037884     2.08424420
H     -0.82811479    -1.89138766     2.91809976
      14
Molecule      10899 -1409.41387781   OC1C(=O)C2CC12O
O     -0.04113278     1.47739135    -0.12240758
C     -0.01512205     0.07552781    -0.00736888
C      0.21618145    -0.57857410     1.38768966
O      1.14384868    -0.54531301     2.14810609
C     -1.08775484    -1.30433154     1.32586819
C     -2.19415711    -0.25199385     1.13005476
C     -1.37238341    -0.63375864    -0.04517240
O     -1.87351539    -1.27351911    -1.15622136
H      0.79399107     1.81285100     0.22284531
H      0.66639746    -0.39468121    -0.73450488
H     -1.32606390    -2.29764221     1.68403400
H     -3.18805530    -0.68773954     1.15272553
H     -2.10966066     0.73139689     1.57975679
H     -2.47807870    -0.67430269    -1.60777234
      16
Molecule      10900 -1598.38082429   CC12CC1C(O)C2=O
C     -0.04163617     1.55655863     0.03923920
C      0.06648082     0.05994864    -0.00781532
C     -0.82616806    -0.87376058     0.80793630
C      0.64351285    -0.98523581     1.00547171
C      1.24149844    -1.81247114    -0.12783402
O      0.79405718    -3.14633723    -0.19856689
C      0.66206836    -0.75082189    -1.11522224
O      0.81280520    -0.57383124    -2.29369719
H      0.89831112     2.03203861    -0.25831904
H     -0.82198408     1.90905837    -0.64350502
H     -0.29768956     1.90272897     1.04536044
H     -1.37787166    -0.36185014     1.59032321
H     -1.36816092    -1.68476651     0.33383396
H      1.13607171    -0.76714341     1.94380907
H      2.34103517    -1.74717388    -0.14964800
H      1.01580228    -3.48052968    -1.07478302
      15
Molecule      10901 -1471.04158276   CC12NC1C(O)C2=O
C     -0.09505337     1.53749263     0.06076220
C      0.14231481     0.06429225    -0.02899460
N     -0.75440221    -0.94635801     0.64627388
C      0.68583428    -0.94759259     0.94844012
C      1.28337499    -1.82855277    -0.16341388
O      0.84095101    -3.14665269    -0.25937956
C      0.75019391    -0.73085760    -1.16817220
O      0.92074351    -0.51268033    -2.33106375
H      0.78527381     2.09008192    -0.28127889
H     -0.93945489     1.83478610    -0.56960887
H     -0.31293625     1.84448480     1.08929487
H     -1.23959618    -0.44358886     1.38935762
H      1.06401527    -0.77116929     1.94729794
H      2.37800527    -1.83606418    -0.17648793
H     -0.12054051    -3.10994101    -0.16433568
      14
Molecule      10902 -1404.94663790   CC12OC1C(O)C2=O
C     -0.05111897     1.56258646     0.09660145
C      0.15816089     0.09128931    -0.01978251
O     -0.77655028    -0.81699150     0.62012530
C      0.60391707    -0.96118735     0.93843136
C      1.22769740    -1.82980764    -0.15342970
O      0.80483622    -3.16061307    -0.20316068
C      0.67719708    -0.76914370    -1.17171120
O      0.73144792    -0.66391340    -2.36087944
H      0.85638255     2.10390084    -0.18734298
H     -0.85840939     1.88602370    -0.56791581
H     -0.31934768     1.83066800     1.12168145
H      0.90479037    -0.84197786     1.97214182
H      2.32886150    -1.73516814    -0.14547776
H      0.91447700    -3.47202326    -1.10849867
      18
Molecule      10903 -1785.93022688   CC1C2CC2(C)C1=O
C     -0.09637138     1.63183488    -0.04265300
C      0.05328792     0.11566612    -0.06738156
C      0.74801199    -0.59824542    -1.24330178
C      2.19088990    -0.23112187    -1.29054264
C      1.75793819    -1.29827068    -0.28917894
C      2.33835089    -2.68288228    -0.25700751
C      1.08093589    -0.60104710     0.85658864
O      1.16681545    -0.70645498     2.04905533
H      0.83921615     2.13983853    -0.29444784
H     -0.86015672     1.96516200    -0.75290884
H     -0.39708706     1.96312822     0.95617239
H     -0.91637126    -0.35478123     0.14231251
H      0.23630484    -1.05748578    -2.07977364
H      2.76165781    -0.63171210    -2.12310852
H      2.53494382     0.74322961    -0.95612641
H      2.55841645    -3.04252871    -1.26708332
H      3.27270374    -2.69962662     0.31423422
H      1.64975972    -3.39071495     0.21549098
      16
Molecule      10904 -1597.97921823   CC1C2CC2(O)C1=O
C      0.00510791     1.64281077    -0.00760439
C      0.04061934     0.11870239    -0.05616204
C      0.65245010    -0.61170317    -1.26215813
C      2.09879328    -0.26526902    -1.41893906
C      1.78433867    -1.25757957    -0.33873697
O      2.40615459    -2.47533338    -0.32639498
C      1.05917904    -0.67038197     0.81863687
O      1.03884371    -1.00852472     1.97499438
H      0.97427021     2.08803135    -0.24978811
H     -0.73153195     2.03964792    -0.71358168
H     -0.27358081     1.98007701     0.99551638
H     -0.95260794    -0.27981317     0.18285922
H      0.08875042    -1.12425524    -2.03030941
H      2.59428276    -0.73942578    -2.26155279
H      2.47867223     0.72595397    -1.18851715
H      2.01967479    -2.98669048     0.39647770
      17
Molecule      10905 -1658.32680386   CC1C2NC2(C)C1=O
C     -0.03630272     1.62627013    -0.06960617
C      0.02545827     0.10543005    -0.05201445
C      0.73061619    -0.64630413    -1.19700925
N      2.13017533    -0.19699173    -1.17040891
C      1.70251847    -1.32744762    -0.26810523
C      2.37592019    -2.66270994    -0.28182539
C      1.03342241    -0.61940230     0.89585248
O      1.11615264    -0.72176481     2.08539211
H      0.93361637     2.04242810    -0.35089326
H     -0.78877422     1.98400197    -0.78012674
H     -0.30254622     2.00537896     0.92183303
H     -0.96196394    -0.33014251     0.14819066
H      0.27929658    -1.05622905    -2.09196733
H      2.61811565    -0.64181993    -1.94918619
H      2.51600573    -3.02405860    -1.30641587
H      3.35953624    -2.60979415     0.19672887
H      1.78118495    -3.40280660     0.26248365
      16
Molecule      10906 -1596.11363258   CC1C2OC2(C)C1=O
C     -0.00316655     1.63095226    -0.06960379
C      0.01898616     0.10893142    -0.04384524
C      0.74573447    -0.64386551    -1.17333888
O      2.11299657    -0.24521117    -1.10486460
C      1.68365774    -1.34286765    -0.25422918
C      2.42210183    -2.63673366    -0.31034620
C      1.00744327    -0.62833791     0.91958319
O      1.09708435    -0.70763022     2.10861272
H      0.98190649     2.02029040    -0.33801767
H     -0.73520708     2.00581328    -0.79212464
H     -0.27115333     2.02236396     0.91635450
H     -0.98182662    -0.30383958     0.13962466
H      0.36400997    -0.98946376    -2.12706338
H      2.62675057    -2.91654237    -1.34698026
H      3.37580501    -2.55660978     0.22085488
H      1.83894006    -3.43143423     0.16470564
      17
Molecule      10907 -1660.04994487   CC1N2CC2(C)C1=O
C     -0.24510001     1.56901326    -0.03840526
C      0.10239999     0.09157928    -0.02514041
N      0.80062220    -0.50843296    -1.22820135
C      2.14119220     0.07220819    -1.25035327
C      1.90281732    -1.07107468    -0.31869314
C      2.53172539    -2.42480864    -0.44555222
C      1.18996735    -0.52377030     0.88733699
O      1.29059762    -0.70670295     2.06722590
H      0.62791895     2.21035273    -0.18323762
H     -0.96432725     1.78427098    -0.83487349
H     -0.70233205     1.84301092     0.91718245
H     -0.80932005    -0.49666044     0.13793568
H      2.70014344    -0.16032168    -2.15256670
H      2.31311343     1.07388448    -0.86615969
H      2.72236401    -2.66642688    -1.49473798
H      3.48566230    -2.45087299     0.09146827
H      1.88666981    -3.20050452    -0.02205204
      17
Molecule      10908 -1669.90686361   CN1C2CC2(C)C1=O
C     -0.12929365     1.35205470    -0.26716944
N     -0.04760927     0.01292772     0.27774369
C     -1.04960923    -1.05218905     0.19080527
C     -0.89658418    -1.82277590    -1.08892395
C      0.05825225    -2.08352667     0.08188056
C      0.25838611    -3.41466302     0.74184096
C      1.01274809    -0.88576973     0.11779857
O      2.19715063    -0.70968394     0.02183422
H      0.88618516     1.75266391    -0.31765593
H     -0.56426003     1.36445265    -1.27653685
H     -0.72911246     2.00116987     0.37840990
H     -1.91968246    -1.05983385     0.83484944
H     -1.61311925    -2.62044265    -1.26957160
H     -0.55082607    -1.31860112    -1.98706534
H     -0.65575398    -4.01567526     0.70740777
H      1.04890670    -3.98067856     0.23799842
H      0.54958312    -3.29827523     1.79070932
      15
Molecule      10909 -1479.94656964   CN1C2CC2(O)C1=O
C     -0.09301769     1.33095148    -0.28209852
N     -0.04106092     0.00620930     0.30343159
C     -1.07985886    -1.02549980     0.23887219
C     -0.97193297    -1.80554543    -1.04830648
C      0.01187392    -2.08082518     0.07413951
O      0.15384251    -3.35357311     0.56044870
C      1.00498013    -0.91203680     0.13236327
O      2.19262664    -0.76018397     0.05160983
H      0.93102121     1.70643004    -0.35032604
H     -0.53519488     1.32273813    -1.28830950
H     -0.67407576     2.01166552     0.34735740
H     -1.93132227    -1.01680651     0.90583857
H     -1.69444981    -2.60712188    -1.17858069
H     -0.65864979    -1.31903542    -1.96767787
H      0.53304037    -3.30427786     1.44548747
      14
Molecule      10910 -1410.62685362   OC1C2CC2(O)C1=O
O     -0.18599312     1.52144285    -0.04179133
C     -0.03595737     0.11916983     0.01618360
C     -1.34898599    -0.63651405     0.11855324
C     -2.23006086    -0.27144071    -1.03249499
C     -1.14197075    -1.24373006    -1.36986632
O     -1.44092969    -2.45037529    -1.92707282
C      0.21987781    -0.66929502    -1.30717324
O      1.23895955    -1.02923897    -1.84555503
H      0.65606619     1.89617030    -0.32211331
H      0.70193598    -0.18280204     0.77249560
H     -1.69472919    -1.18026370     0.98657229
H     -3.20650988    -0.74702450    -1.03130716
H     -2.21734457     0.74163647    -1.41934796
H     -0.61355976    -2.94594809    -1.99631276
      18
Molecule      10911 -1714.74680773   CC12CC1C(O)C2O
C     -0.07503404     1.48061876    -0.00650385
C      0.08101770    -0.01450733    -0.02899718
C     -0.80568263    -0.94501932     0.76795921
C      0.66949230    -0.97280883     1.02810266
C      1.35613502    -1.79682875    -0.06607187
O      0.93307189    -3.12757932    -0.22766600
C      0.77902475    -0.80097708    -1.13574001
O     -0.00194539    -1.40270967    -2.15761223
H      0.87146918     1.98341761    -0.23473143
H     -0.81461502     1.81708175    -0.74300246
H     -0.40931997     1.82754269     0.97658632
H     -1.41060399    -0.44978705     1.52041832
H     -1.27837986    -1.82064996     0.33028732
H      1.09533040    -0.72449177     1.99267255
H      2.44977850    -1.74747645    -0.00050078
H      0.57908960    -3.17183203    -1.12801872
H      1.56490137    -0.22551416    -1.63247866
H     -0.91727251    -1.41516661    -1.85765794
      17
Molecule      10912 -1590.92099172   CC12NC1C(O)C2O
C     -0.10051907     1.49741789     0.06659950
C      0.15646470     0.02714936    -0.04252226
N     -0.75641879    -0.98296846     0.56483540
C      0.68910277    -0.96294268     0.93740408
C      1.34813810    -1.80073337    -0.15895006
O      0.93661751    -3.13137328    -0.27189682
C      0.78151446    -0.74231663    -1.21685777
O     -0.08316965    -1.19458841    -2.21585975
H      0.79813433     2.06827075    -0.18944981
H     -0.89798824     1.80823729    -0.61746141
H     -0.39813369     1.77704965     1.08343195
H     -1.27988979    -0.52608419     1.30940542
H      0.98605501    -0.82679547     1.97077121
H      2.43983989    -1.79545868    -0.12391089
H     -0.01492124    -3.13079124    -0.10617332
H      1.58916233    -0.19247335    -1.70707124
H     -0.85325790    -1.55546120    -1.75864195
      16
Molecule      10913 -1528.92368369   CC12OC1C(O)C2O
C     -0.19125954     1.48855167     0.11770849
C      0.14487768     0.04077737    -0.01832205
O     -0.69420288    -0.91139283     0.67600873
C      0.72202642    -0.94133669     0.92715802
C      1.27064130    -1.81461247    -0.21137587
O      0.61220169    -3.04895776    -0.37842619
C      0.77593955    -0.70019105    -1.21688147
O     -0.04127094    -1.13455822    -2.25904836
H      0.65574480     2.10955547    -0.19060445
H     -1.04449501     1.74276516    -0.51994233
H     -0.45024430     1.73151518     1.15160736
H      1.04900974    -0.83822547     1.95579038
H      2.34642202    -1.99404416    -0.21689264
H     -0.27927822    -2.90711374    -0.02582359
H      1.61890998    -0.11796914    -1.61182208
H     -0.17439912    -2.08141311    -2.10511395
      19
Molecule      10914 -1773.35995720   CC1C(O)C2(C)CN12
C     -0.26007057     1.54064343     0.06691123
C      0.05908743     0.05717258     0.02337200
C      1.14383268    -0.47767759    -0.96842986
O      1.92572455     0.44356539    -1.70209409
C      1.86485445    -1.04467136     0.24778924
C      2.46217750    -2.41746128     0.33232769
C      2.14663396     0.04647034     1.20060978
N      0.78809590    -0.53611888     1.20652952
H      0.63704635     2.16259349     0.03043375
H     -0.88828152     1.81908668    -0.78674585
H     -0.81312936     1.77930100     0.98108543
H     -0.86870323    -0.51306154    -0.08569138
H      0.74987160    -1.26588789    -1.62298753
H      1.42056314     0.72383572    -2.47209229
H      3.39446269    -2.46852564    -0.24209095
H      2.68829727    -2.67726526     1.37041432
H      1.77912170    -3.17632442    -0.06505221
H      2.70952027    -0.21581230     2.09161892
H      2.31157484     1.05833405     0.84580502
      20
Molecule      10915 -1898.17284560   CC1C(O)C2CC12C
C     -0.13734495     1.59186018     0.05340993
C      0.03432447     0.07828688     0.02937712
C      1.13245046    -0.54737462    -0.91799364
O      2.01735365     0.32943002    -1.58870964
C      1.76372728    -1.23877798     0.27890218
C      2.15054035    -0.21782484     1.31639326
C      0.70886694    -0.63141736     1.21886256
C     -0.04010039    -1.27189709     2.35282567
H      0.81609611     2.10644190     0.19595835
H     -0.56985691     1.95394062    -0.88706387
H     -0.81259127     1.89642620     0.86039708
H     -0.93134979    -0.39612270    -0.18104267
H      0.68798977    -1.26232427    -1.62280098
H      1.53454909     0.75065137    -2.30711318
H      2.18334069    -2.23792486     0.27328422
H      2.68249452    -0.62225972     2.17229323
H      2.49051220     0.76604091     1.00983998
H     -0.47803938    -0.51835834     3.01904039
H     -0.85848958    -1.90259748     1.98560790
H      0.62004990    -1.90034678     2.96007791
      18
Molecule      10916 -1710.31345333   CC1C(O)C2CC12O
C     -0.16298518     1.55306825     0.06147584
C      0.03600664     0.04372568     0.02989832
C      1.13956623    -0.56475298    -0.92765810
O      2.02419930     0.33355002    -1.56786798
C      1.77094663    -1.28051971     0.25797252
C      2.18504530    -0.26715192     1.30492676
C      0.74137384    -0.66261163     1.19653420
O      0.06760732    -1.31141783     2.21888303
H      0.78405054     2.08301166     0.19280619
H     -0.61617813     1.91227007    -0.87020381
H     -0.83282260     1.84236188     0.87877899
H     -0.91731352    -0.46068107    -0.15924368
H      0.70150010    -1.26313710    -1.65193305
H      1.53990215     0.78342905    -2.26762932
H      2.17864669    -2.28319747     0.24613949
H      2.69442958    -0.70558522     2.15726840
H      2.54636976     0.71231731     1.00891574
H     -0.00197041    -0.70814226     2.96631694
      19
Molecule      10917 -1776.50566216   CC1C(O)C2NC12C
C     -0.20543962     1.53565634     0.00304294
C     -0.02275498     0.02645491    -0.03527030
C      1.10279738    -0.57805783    -0.98122877
O      1.96221100     0.31094020    -1.63844187
C      1.68229913    -1.29198044     0.24618513
N      2.06866994    -0.16764252     1.14539836
C      0.66924490    -0.67579878     1.14786284
C      0.02342438    -1.19001994     2.39703596
H      0.71706314     2.03407991     0.31092883
H     -0.48286072     1.91795345    -0.98413782
H     -0.99441368     1.81969555     0.70817584
H     -0.97367526    -0.47291609    -0.25243242
H      0.69219066    -1.25146003    -1.73662651
H      2.46305550     0.74519772    -0.93373884
H      2.19607389    -2.24482397     0.30507384
H      2.54615717    -0.57088179     1.95024136
H     -0.27335240    -0.36820666     3.05914317
H     -0.87697383    -1.76728524     2.16088159
H      0.70282922    -1.84211376     2.95754041
      18
Molecule      10918 -1714.73237502   CC1C(O)C2OC12C
C     -0.20826730     1.52817653     0.00393440
C     -0.03865538     0.01777227    -0.05231862
C      1.09959814    -0.57794683    -0.98865852
O      1.94886650     0.31572529    -1.65382043
C      1.68375180    -1.26974263     0.25036979
O      2.01399299    -0.19061302     1.14815441
C      0.65554693    -0.68469430     1.13033604
C      0.06584156    -1.15257326     2.42061841
H      0.70951824     2.01253097     0.34833563
H     -0.44935037     1.92825916    -0.98538870
H     -1.01477092     1.81049789     0.68894857
H     -0.99035088    -0.47409404    -0.28233922
H      0.70252403    -1.26661885    -1.73808349
H      2.43017866     0.78825324    -0.96244031
H      2.27158025    -2.17741550     0.33794248
H     -0.23811871    -0.30241823     3.04140328
H     -0.82137652    -1.76722935     2.23711687
H      0.79299622    -1.74255829     2.98472103
      22
Molecule      10919 -2082.97124668   CC1C2CC2(C)C1C
C     -0.45004436     1.54732578     0.34407097
C     -0.11690135     0.06774725     0.18219676
C      0.31544943    -0.44516410    -1.19854183
C      1.65613453     0.11818741    -1.59060728
C      1.60816916    -1.02912768    -0.61840084
C      2.27595497    -2.34947248    -0.88106003
C      1.22088918    -0.52241083     0.78560302
C      2.19302805     0.37749935     1.54167633
H      0.34403307     2.19592584    -0.03752363
H     -1.36679402     1.79599660    -0.20225949
H     -0.61217972     1.80558854     1.39653842
H     -0.96111368    -0.52249835     0.55304463
H     -0.34947501    -0.87994894    -1.93728279
H      1.98808825    -0.14763970    -2.59002047
H      1.96006020     1.11675787    -1.28743684
H      2.25646944    -2.59967181    -1.94723332
H      3.32743818    -2.33744970    -0.56759330
H      1.78016942    -3.16315762    -0.33813692
H      0.97173604    -1.37854118     1.42260996
H      2.50325134     1.24439991     0.95077194
H      1.74559534     0.75231926     2.46894298
H      3.09930706    -0.17509515     1.81428291
      20
Molecule      10920 -1898.25567685   CC1C2CC2(C)C1O
C     -0.13713565     1.59758992    -0.07635931
C      0.03417201     0.08381984    -0.08000769
C      0.75479986    -0.59149067    -1.25377850
C      2.20462390    -0.19050613    -1.29573798
C      1.77786449    -1.24036313    -0.30664321
C      2.34762840    -2.63005594    -0.27897165
C      1.10722910    -0.55907546     0.88418215
O      1.97368939     0.30091819     1.59865743
H      0.81716777     2.11480808    -0.20212103
H     -0.80429552     1.91518150    -0.88495515
H     -0.57806625     1.94234369     0.86675801
H     -0.93562397    -0.39406149     0.09578727
H      0.26402221    -1.03927095    -2.11074130
H      2.76132461    -0.57432098    -2.14543541
H      2.53224845     0.78739386    -0.95803907
H      2.57644586    -2.98310228    -1.29000260
H      3.27789188    -2.66439180     0.30060097
H      1.64839135    -3.34348237     0.17299505
H      0.64479775    -1.29196340     1.56002171
H      1.47429176     0.70254037     2.31687614
      20
Molecule      10921 -1895.84290294   CC1C2CC2(O)C1C
C     -0.41863346     1.54953000     0.35367660
C     -0.12419061     0.06140120     0.19423034
C      0.25010571    -0.47025602    -1.19726417
C      1.58948824     0.08742530    -1.63857340
C      1.57281211    -1.01985204    -0.64333355
O      2.27241975    -2.18054137    -0.92591574
C      1.22791133    -0.53443869     0.76952129
C      2.22417236     0.34603902     1.51532451
H      0.37165753     2.17724529    -0.06829807
H     -1.35207257     1.81147054    -0.15642172
H     -0.53030257     1.82153882     1.40906871
H     -0.96679545    -0.50685532     0.60140866
H     -0.43878815    -0.90342301    -1.91307154
H      1.89570662    -0.23539128    -2.62852641
H      1.90476964     1.09630225    -1.38399121
H      1.83913284    -2.90965184    -0.46794226
H      0.98262672    -1.40137620     1.39622826
H      2.51441841     1.22453211     0.93160196
H      1.80958659     0.70008639     2.46551450
H      3.13724804    -0.21596321     1.73953937
      18
Molecule      10922 -1710.26513511   CC1C2CC2(O)C1O
C     -0.09927197     1.59919752    -0.06242498
C      0.03052866     0.08109092    -0.06387284
C      0.69209220    -0.61754144    -1.25806374
C      2.15215982    -0.22593091    -1.36032807
C      1.76280091    -1.22897972    -0.33198735
O      2.37698039    -2.46703902    -0.33098804
C      1.12569676    -0.56629184     0.87979841
O      1.99739105     0.27870714     1.59755805
H      0.86033318     2.09119782    -0.23792230
H     -0.79708553     1.92904552    -0.83926602
H     -0.48309294     1.96002292     0.89921538
H     -0.94532054    -0.36802115     0.15058690
H      0.16998666    -1.07130199    -2.09174707
H      2.66980867    -0.66875335    -2.20505837
H      2.50444305     0.76210851    -1.08110864
H      1.76720023    -3.10742936     0.05197463
H      0.66910161    -1.31613174     1.54397929
H      1.51546516     0.65131928     2.34290935
      19
Molecule      10923 -1776.65312689   CC1C2NC2(C)C1O
C     -0.16643083     1.57049466    -0.03460850
C     -0.01314091     0.05751426    -0.04590330
C      0.75657612    -0.60249623    -1.19442211
N      2.16683329    -0.13256908    -1.07603988
C      1.69778083    -1.29015479    -0.26783361
C      2.37448838    -2.62403861    -0.31525544
C      1.03883637    -0.60430883     0.94586933
O      1.86548395     0.23815492     1.69935337
H      0.78474465     2.06193334    -0.25376749
H     -0.89494112     1.89583529    -0.78526658
H     -0.51008523     1.91912205     0.94417171
H     -0.98432738    -0.43103344     0.08643466
H      0.37604182    -0.93543260    -2.15357618
H      2.68561622    -0.50437082    -1.87035501
H      2.59751653    -2.92062074    -1.34641832
H      3.31787986    -2.60653005     0.24261116
H      1.74140665    -3.40055688     0.12720993
H      0.56817093    -1.30339811     1.64166160
H      2.40901500     0.70386786     1.04829313
      20
Molecule      10924 -1899.15678045   CC1C2OC2(C)C1C
C     -0.39244983     1.56449482     0.30617539
C     -0.15215616     0.06394703     0.21334394
C      0.30551422    -0.48910370    -1.14464793
O      1.59686159     0.07829856    -1.42098926
C      1.52503122    -1.08178697    -0.57126317
C      2.34131017    -2.27633623    -0.94507765
C      1.16598868    -0.56529096     0.83890597
C      2.18268098     0.33289966     1.53091496
H      0.43580091     2.11862683    -0.14228400
H     -1.31097024     1.84311065    -0.22238455
H     -0.49977186     1.88854510     1.34672441
H     -1.02668146    -0.48598355     0.57679631
H     -0.29100073    -0.78654936    -2.00137327
H      2.27587075    -2.46342527    -2.02030989
H      3.39671818    -2.12410954    -0.69130362
H      1.99382446    -3.16676976    -0.41084767
H      0.89347011    -1.40217828     1.49121544
H      2.53615993     1.11499909     0.85417402
H      1.75284531     0.81349899     2.41600755
H      3.05203628    -0.24631062     1.86185901
      18
Molecule      10925 -1714.95765091   CC1C2OC2(C)C1O
C     -0.12256714     1.58703269    -0.03685063
C     -0.01754471     0.06981684    -0.04556296
C      0.76700361    -0.59713104    -1.18118235
O      2.14066932    -0.17587586    -1.04915701
C      1.67912437    -1.29188683    -0.25542946
C      2.43680452    -2.57602312    -0.32972567
C      1.00285108    -0.62154656     0.95867658
O      1.82642185     0.19579463     1.74384407
H      0.84507379     2.04766856    -0.25329828
H     -0.83596019     1.93533078    -0.79115182
H     -0.45731938     1.94829408     0.94010959
H     -1.00480646    -0.39197502     0.06400623
H      0.44141042    -0.87833225    -2.17700548
H      2.70400304    -2.80669781    -1.36443037
H      3.35933748    -2.51318751     0.25788290
H      1.83929565    -3.40062179     0.07223821
H      0.50812903    -1.32435458     1.63389307
H      2.37991085     0.68640286     1.12246270
      19
Molecule      10926 -1764.83210351   CC1N(C)C2CC12O
C     -0.69842420     1.45065456    -0.60164822
C     -0.25153807     0.01855678    -0.34644551
N      1.04639343    -0.47127766    -0.93517656
C      1.86261624     0.38818680    -1.77168906
C      1.54619313    -0.83817180     0.38346062
C      1.57033407     0.32552545     1.36252315
C      0.27180834    -0.37511745     1.04388996
O     -0.48092364    -1.04813343     1.98852346
H      0.03811393     2.18619274    -0.26679136
H     -0.89102707     1.62444009    -1.66555324
H     -1.63450456     1.64201375    -0.06548770
H     -1.05193881    -0.67010055    -0.64553830
H      2.20269882     1.32347326    -1.29367027
H      2.75575300    -0.16724083    -2.07807787
H      1.31217201     0.65221101    -2.68015471
H      2.13169723    -1.73859412     0.53473396
H      1.96911776     0.07017430     2.33988307
H      1.77934896     1.34074196     1.03719373
H     -0.82126532    -0.40417015     2.61863731
      16
Molecule      10927 -1526.98342442   OC1C2CC2(O)C1O
O      0.11866587     1.41994655    -0.00677216
C      0.01570835     0.00045150     0.00000715
C     -1.36416000    -0.62926591     0.04605718
C     -2.16774115    -0.20709118    -1.17842015
C     -1.13538917    -1.25259272    -1.36011919
O     -1.49764601    -2.48226084    -1.86260911
C      0.26890827    -0.63836402    -1.41718132
O      0.56555305     0.27255510    -2.43665156
H     -0.77346088     1.78171780    -0.00526356
H      0.69997090    -0.37653589     0.76413293
H     -1.84836267    -1.03781644     0.92445114
H     -3.18382467    -0.58708642    -1.18350684
H     -2.05314916     0.77186151    -1.63751480
H     -0.81762406    -3.12133013    -1.62136757
H      1.03966850    -1.42152744    -1.37465671
H      0.60481825     1.13503407    -1.99506745
      17
Molecule      10928 -1678.52696118   CC12CC(C#C)C1N2
C      0.04559565     1.56028073     0.02972216
C     -0.04223172     0.06516369     0.07810932
C     -1.33884881    -0.76059275     0.00497256
C     -0.68978129    -1.82142462     0.97546009
C     -0.55018336    -3.18493280     0.49866075
C     -0.41719025    -4.29997085     0.06629595
C      0.59034020    -0.94843261     0.99245759
N      1.10179716    -0.73424308    -0.35154349
H      1.06218690     1.88887687     0.26010608
H     -0.20947928     1.93460579    -0.96901522
H     -0.64431276     2.02074353     0.74505347
H     -2.20002942    -0.26979379     0.46471353
H     -1.62174511    -1.12194542    -0.98801286
H     -1.19430088    -1.80574446     1.94609728
H     -0.30400368    -5.29083296    -0.29852859
H      1.26584356    -0.83882600     1.83373698
H      0.86555689    -1.49580038    -0.98665427
      16
Molecule      10929 -1613.82759738   CC12CC(C#C)C1O2
C      0.06988567     1.57062924     0.03615335
C     -0.07707339     0.08732955     0.12239093
C     -1.35924672    -0.75671274     0.00449075
C     -0.68417520    -1.83388474     0.94623669
C     -0.54223418    -3.19469620     0.46979067
C     -0.42730620    -4.32513821     0.07693063
C      0.57537712    -0.93498032     0.95988647
O      0.98237904    -0.73638688    -0.39302385
H      1.08562819     1.86981458     0.30754560
H     -0.12730024     1.92114730    -0.98331565
H     -0.63671904     2.07175070     0.70555341
H     -2.24011407    -0.30341343     0.46435693
H     -1.59452211    -1.09186359    -1.00688226
H     -1.16757557    -1.82135049     1.92863139
H     -0.31824697    -5.32073938    -0.27559606
H      1.33738704    -0.86785470     1.72874344
      16
Molecule      10930 -1596.23850696   CC12CC(C#N)C1N2
C      0.03509040     1.55602150     0.02755843
C     -0.03807752     0.06053271     0.07489607
C     -1.33006753    -0.77532675    -0.00175420
C     -0.68122485    -1.81679166     0.98403411
C     -0.53502615    -3.18748878     0.51367675
N     -0.40349115    -4.26195925     0.10620050
C      0.60021880    -0.94867171     0.99467322
N      1.11073598    -0.73081121    -0.34632298
H      1.04778563     1.89350233     0.26093389
H     -0.22015309     1.92589109    -0.97242640
H     -0.66167370     2.00928966     0.74037161
H     -2.19935095    -0.29161822     0.44861814
H     -1.60187136    -1.14718073    -0.99352623
H     -1.18978519    -1.81492039     1.95097779
H      1.27025670    -0.83871109     1.83952732
H      0.89833420    -1.48751987    -0.99502812
      15
Molecule      10931 -1531.68284283   CC12CC(C#N)C1O2
C      0.07215885     1.55413904     0.01063269
C     -0.07796307     0.07385926     0.12492598
C     -1.36350392    -0.76854290     0.01860678
C     -0.69184993    -1.82772297     0.97706218
C     -0.53646590    -3.19149884     0.49581132
N     -0.41667297    -4.27694398     0.11697946
C      0.57095148    -0.93476299     0.98365879
O      0.97898594    -0.76504773    -0.36955677
H      1.08829668     1.85548173     0.27716705
H     -0.12298710     1.88339598    -1.01595600
H     -0.63410556     2.06911714     0.66938739
H     -2.24225556    -0.30961556     0.47559895
H     -1.60225303    -1.11734201    -0.98709938
H     -1.18259826    -1.83848101     1.95375358
H      1.32689441    -0.86323874     1.75708155
      18
Molecule      10932 -1800.02471706   CC12CC1C(C2)C#C
C     -0.10219384     1.56710638     0.03320081
C      0.03165339     0.07200499     0.01386806
C     -0.83918939    -0.84632325     0.82796113
C      0.65076420    -0.88453289     1.03599287
C      1.30159094    -1.72070947    -0.08737765
C      0.66843649    -0.72504289    -1.13459149
C      2.75092225    -1.74577213    -0.07936115
C      3.95366051    -1.75585812    -0.06583295
H      0.84286687     2.05572810    -0.22996372
H     -0.86208102     1.90745032    -0.68116071
H     -0.39981296     1.92480756     1.02447661
H     -1.40214156    -0.36566075     1.62236441
H     -1.35292368    -1.68926208     0.36851043
H      1.11567836    -0.67330086     1.99128068
H      0.91636444    -2.74576043    -0.14939807
H     -0.01609179    -1.16497887    -1.86740528
H      1.44393168    -0.16532244    -1.66064330
H      5.01513809    -1.77312751    -0.05600201
      17
Molecule      10933 -1718.38197009   CC12CC1C(C2)C#N
C     -0.07199458     1.56615230     0.03452950
C      0.04009567     0.06964507     0.01510953
C     -0.83882990    -0.84110314     0.82740726
C      0.65035734    -0.89678022     1.03584073
C      1.28188445    -1.73895549    -0.09103600
C      0.66381970    -0.73490894    -1.13656151
C      2.73562029    -1.76493044    -0.08932548
N      3.89194348    -1.77808483    -0.08240677
H      0.87886879     2.04111269    -0.23127341
H     -0.82958792     1.91513465    -0.67750541
H     -0.36183877     1.92698713     1.02661828
H     -1.39188892    -0.35803025     1.62678988
H     -1.36312558    -1.67700701     0.36770026
H      1.12003473    -0.69858678     1.99108641
H      0.91256273    -2.76830981    -0.15291882
H     -0.02604330    -1.17220045    -1.86471774
H      1.44235669    -0.18481182    -1.66791993
      16
Molecule      10934 -1591.03394343   CC12CC1C(N2)C#N
C     -0.05471101     1.54200339     0.00672915
C      0.04118848     0.04772062     0.04388530
C     -0.85161801    -0.85763366     0.84870304
C      0.64318325    -0.91902797     1.05693502
C      1.26256332    -1.67982283    -0.12432617
N      0.69030664    -0.67298524    -1.06745554
C      2.72715070    -1.70377594    -0.15259598
N      3.88209646    -1.73668877    -0.14690069
H      0.91077166     1.98537049    -0.25295111
H     -0.78859165     1.86723626    -0.74031426
H     -0.37384377     1.93477024     0.97671654
H     -1.39865392    -0.38131740     1.65676426
H     -1.37661593    -1.68816399     0.37995067
H      1.13048394    -0.72915191     2.00331004
H      0.89799400    -2.70707009    -0.25124459
H      0.04905352    -1.07021606    -1.75057841
      16
Molecule      10935 -1608.52451486   CC12CC1C(O2)C#C
C      0.03742960     1.50634690    -0.01242476
C      0.05741212     0.01715670     0.08069964
C     -0.89699572    -0.86594549     0.82449037
C      0.59433063    -0.98144143     1.08113557
C      1.24168768    -1.66421034    -0.12856352
O      0.60848268    -0.70827924    -1.03573157
C      2.69244870    -1.59451698    -0.17901971
C      3.89328017    -1.55248605    -0.20084522
H      1.03861970     1.89796908    -0.21527290
H     -0.62694221     1.82965097    -0.82174817
H     -0.33017767     1.94300063     0.92065636
H     -1.45210499    -0.39119855     1.62807508
H     -1.43017790    -1.65360928     0.29842726
H      1.05962388    -0.84902021     2.04785358
H      0.90248832    -2.68645656    -0.33965279
H      4.95429706    -1.51418584    -0.23051686
      15
Molecule      10936 -1524.92519336   CC12CC1C(O2)C#N
C      0.05864051     1.50274165    -0.01564861
C      0.05957665     0.01509402     0.08572786
C     -0.89534559    -0.86319222     0.82986638
C      0.59550521    -0.99259322     1.08269867
C      1.22347199    -1.67442774    -0.13407758
O      0.60018812    -0.72604823    -1.03447557
C      2.68555829    -1.58479838    -0.18934484
N      3.83910196    -1.52557331    -0.21289892
H      1.06331240     1.88177985    -0.22357571
H     -0.60584361     1.82819318    -0.82360954
H     -0.30061433     1.94687642     0.91690076
H     -1.43923235    -0.38735626     1.64005649
H     -1.43910871    -1.64396162     0.30492472
H      1.06668934    -0.87027453     2.04744615
H      0.91583414    -2.70587827    -0.34350192
      17
Molecule      10937 -1673.85640820   CC12CN1C(C2)C#C
C      0.03990014     1.52995193     0.05299731
C     -0.03853026     0.03536552    -0.03547392
C     -0.88139485    -0.79938433     0.84312269
N      0.58758707    -0.88812507     1.00426811
C      1.03705996    -1.79491966    -0.13078860
C      0.49440445    -0.79627420    -1.20175618
C      2.46955629    -2.01213634    -0.14339464
C      3.65743168    -2.19225242    -0.17897156
H      1.03317650     1.89052742    -0.23462624
H     -0.69555706     1.99726219    -0.61273084
H     -0.16260024     1.86891747     1.07304504
H     -1.36424320    -0.31516190     1.68657111
H     -1.42200772    -1.65705696     0.44532092
H      0.51796793    -2.76039159    -0.10266697
H     -0.23575367    -1.17632890    -1.92184725
H      1.30691883    -0.30469121    -1.73862427
H      4.70661392    -2.35465610    -0.19815891
      16
Molecule      10938 -1590.99503784   CC12CN1C(C2)C#N
C      0.06792012     1.52199162     0.05524402
C     -0.03389564     0.02989956    -0.03655511
C     -0.88239160    -0.79888901     0.84171266
N      0.58622273    -0.90974531     0.99856257
C      1.01345153    -1.81117783    -0.13762866
C      0.48500207    -0.80739414    -1.20767143
C      2.45483628    -2.02506887    -0.15426456
N      3.59656690    -2.19800248    -0.19753396
H      1.06452297     1.86873830    -0.23660982
H     -0.66477583     1.99984747    -0.60557331
H     -0.12502317     1.86060454     1.07698690
H     -1.35078667    -0.31326812     1.69191339
H     -1.43710020    -1.64752567     0.44458336
H      0.51476199    -2.78611813    -0.11380984
H     -0.25159066    -1.18336160    -1.92219703
H      1.29859735    -0.32462523    -1.75047447
      16
Molecule      10939 -1611.99966230   OC12CC1C(C2)C#C
O      0.01792433     1.44709897    -0.05634090
C      0.01174363     0.06698834     0.01960468
C     -0.28719213    -0.80819597    -1.16482866
C     -1.20000584    -0.84739933     0.04199386
C     -0.54567486    -1.72142241     1.13653999
C      0.68283277    -0.72821606     1.14428113
C     -1.27197110    -1.80262749     2.38798402
C     -1.87932284    -1.86152572     3.42427886
H      0.74728508     1.71800833    -0.62456713
H     -0.70039743    -0.27538144    -2.01538558
H      0.33701889    -1.66327122    -1.41879491
H     -2.25470101    -0.61325404    -0.01656887
H     -0.29337443    -2.72946906     0.78707641
H      1.66747725    -1.16160287     0.94029862
H      0.71562450    -0.15984391     2.07455747
H     -2.41411268    -1.91786353     4.33964584
      15
Molecule      10940 -1530.86143293   OC12CC1C(C2)C#N
O      0.09410612     1.36928803    -0.37232224
C     -0.02707697     0.02009233    -0.13282816
C     -0.48236017    -0.87901245    -1.22905304
C     -1.26001078    -0.87609642     0.07048413
C     -0.48344291    -1.71518530     1.10533700
C      0.75781805    -0.75698403     0.92870684
C     -1.05048727    -1.70349495     2.44450399
N     -1.50569808    -1.67981686     3.50720706
H     -0.05542755     1.84319155     0.45412986
H     -0.97973293    -0.35754267    -2.03994012
H      0.09627059    -1.74911949    -1.53386121
H     -2.31661744    -0.64942858     0.12194751
H     -0.30284566    -2.75252176     0.80418157
H      1.69561527    -1.22476804     0.61511977
H      0.93315963    -0.17308938     1.83510471
      17
Molecule      10941 -1654.10366514   CC12CC(C=O)C1N2
C     -0.07919227     1.48061373    -0.13122169
C     -0.10762183    -0.00356466     0.07178354
C     -1.36665150    -0.84858696     0.35458954
C     -0.51777514    -1.79391532     1.25971306
C     -0.33655234    -3.22074247     0.83431717
O     -0.48049462    -3.60350182    -0.30466908
C      0.73345646    -0.91143995     0.92743674
N      0.94733214    -0.82749877    -0.50605161
H      0.95147835     1.84388057    -0.14264373
H     -0.54093993     1.74995211    -1.08872976
H     -0.62814382     1.99959280     0.66182506
H     -2.12642920    -0.31644779     0.93200333
H     -1.83264277    -1.31404131    -0.51772147
H     -0.78192622    -1.73403018     2.31853405
H      0.01226395    -3.92201378     1.62558668
H      1.56014935    -0.71366693     1.60064479
H      0.60796584    -1.64641721    -1.01025467
      16
Molecule      10942 -1589.16647525   CC12CC(C=O)C1O2
C      0.05006737     1.54763092    -0.04928082
C     -0.08071579     0.07153253     0.12754926
C     -1.35409459    -0.79350977     0.07135698
C     -0.65865201    -1.82097277     1.04868431
C     -0.44982000    -3.22224806     0.53827170
O     -0.86684673    -4.21429711     1.08293938
C      0.58180903    -0.89748664     1.01923675
O      0.98356633    -0.76862598    -0.34999101
H      1.06398430     1.87297050     0.19749076
H     -0.15651549     1.83255164    -1.08709253
H     -0.65814872     2.08019919     0.59325052
H     -2.22942721    -0.33283916     0.53380054
H     -1.61623733    -1.15986166    -0.92459779
H     -1.14598265    -1.85604510     2.02477693
H      0.13227608    -3.28004659    -0.40636289
H      1.34785621    -0.77704706     1.77709266
      18
Molecule      10943 -1775.25315326   CC12CC1C(C2)C=O
C     -0.01888171     1.55319419     0.00474697
C      0.05168530     0.05364913     0.01469138
C     -0.87893259    -0.81447230     0.81288670
C      0.60122608    -0.91510244     1.07139407
C      1.25766326    -1.79056706    -0.01117438
C      0.69059988    -0.79480635    -1.09303825
C      2.76015865    -1.76334997     0.03038194
O      3.47521163    -2.73158813    -0.00490585
H      0.95161367     1.99827283    -0.24317789
H     -0.74615481     1.91114497    -0.73420257
H     -0.32530181     1.94039621     0.98188897
H     -1.44073592    -0.29864507     1.58581538
H     -1.41523856    -1.64093796     0.35095334
H      1.02630227    -0.70767493     2.04695409
H      0.91891578    -2.82856878    -0.06755817
H      0.01524339    -1.23152018    -1.83507140
H      1.49205915    -0.26823441    -1.62067475
H      3.18977370    -0.73400605     0.09477405
      16
Molecule      10944 -1584.44195646   CC12CC1C(O2)C=O
C     -0.03332234     1.54745219     0.28473942
C      0.02884638     0.06550179     0.12177918
C     -0.84232182    -0.96168925     0.77104794
C      0.66741205    -1.07902006     0.88939363
C      1.22271935    -1.51269398    -0.46888872
O      0.50427795    -0.44598978    -1.13940995
C      2.72053796    -1.30069030    -0.58064322
O      3.53020553    -2.18237469    -0.46590627
H      0.93369915     2.00996309     0.06485914
H     -0.77822841     1.97434622    -0.39612820
H     -0.32246181     1.80719497     1.30693299
H     -1.33248651    -0.64761623     1.68766242
H     -1.40490395    -1.66315837     0.16119341
H      1.19683913    -1.11217567     1.83185493
H      0.95378928    -2.51070440    -0.83206686
H      3.00768074    -0.24052901    -0.76179435
      17
Molecule      10945 -1664.78387630   CC12CC1N(C2)C=O
C     -0.18901711     1.52302454     0.04701988
C      0.06718959     0.04636491    -0.00411991
C     -0.74377615    -0.98164539     0.75102303
C      0.73814434    -0.87999797     1.00756842
N      1.48006903    -1.51785965    -0.07048356
C      0.88500275    -0.65686712    -1.10855732
C      1.92462463    -2.79455162    -0.19601479
O      2.19274034    -3.33124220    -1.25045247
H      0.72380859     2.09390099    -0.15554965
H     -0.93949481     1.81909519    -0.69546947
H     -0.56346588     1.82515542     1.02999823
H     -1.37692650    -0.57272066     1.53311478
H     -1.14641340    -1.86055832     0.25379279
H      1.19283672    -0.67255334     1.96896426
H      0.33284264    -1.20096234    -1.88117396
H      1.62933526    -0.00749659    -1.58061179
H      2.05652129    -3.28144477     0.79287148
      17
Molecule      10946 -1650.25201202   CC12CN1C(C2)C=O
C      0.18068881     1.47420054    -0.12123373
C     -0.01255597    -0.01158722    -0.06968033
C     -0.91681502    -0.69238345     0.88054219
N      0.53931391    -0.87860402     1.06337712
C      0.94010511    -1.88755597     0.01636696
C      0.45886112    -0.99535434    -1.14578661
C      2.43243927    -2.12509143     0.10586048
O      3.20450070    -2.00480747    -0.80967895
H      1.19861688     1.72937922    -0.43383583
H     -0.51517008     1.92856556    -0.83651731
H      0.00151604     1.92472999     0.85926415
H     -1.36368904    -0.09197913     1.66750206
H     -1.51878634    -1.54241290     0.56314630
H      0.43884166    -2.85754178     0.14978086
H     -0.30668388    -1.39340884    -1.81655124
H      1.30138211    -0.63248490    -1.73741921
H      2.77109712    -2.42139516     1.12302240
      16
Molecule      10947 -1587.32347994   OC12CC1C(C2)C=O
O     -0.14079581     1.44409001     0.00946451
C     -0.08077245     0.06434740     0.02626871
C     -0.32746723    -0.77748537    -1.19075722
C     -1.24780903    -0.91333158     0.00446877
C     -0.56688502    -1.79051524     1.07326983
C      0.61405427    -0.74581768     1.12365443
C     -1.32002024    -1.85154256     2.37446460
O     -1.57223359    -2.86062058     2.98101952
H      0.56085754     1.77511319    -0.56175774
H     -0.76614136    -0.23301773    -2.02110926
H      0.33997940    -1.58826063    -1.47554667
H     -2.31199829    -0.72905492    -0.07457056
H     -0.30262430    -2.80408415     0.76126982
H      1.61584103    -1.13351438     0.91507909
H      0.63000831    -0.20285514     2.07297860
H     -1.63876655    -0.85314566     2.75905281
      15
Molecule      10948 -1475.77488669   OC12CC1N(C2)C=O
O     -0.09973248     1.40040209    -0.16233902
C     -0.07479014     0.03869350     0.03418780
C     -0.32787970    -0.96917754    -1.05936897
C     -1.26474161    -0.89842142     0.13101322
N     -0.65680997    -1.53195633     1.29266248
C      0.51449496    -0.63351030     1.29148449
C     -0.71070369    -2.82263411     1.71416591
O      0.10486741    -3.34279099     2.44564404
H      0.63279953     1.64046925    -0.74034943
H     -0.73436563    -0.53136330    -1.96624002
H      0.31501490    -1.83344729    -1.20471899
H     -2.32840517    -0.70798785     0.06679512
H      1.47692007    -1.14610696     1.20271355
H      0.52196068     0.03551101     2.15682646
H     -1.61998247    -3.33812962     1.34155732
      17
Molecule      10949 -1655.38692200   CN=C1OC2(C)CC12
C     -0.13634540     1.37082561     0.04981154
N     -0.06348452    -0.08002917     0.14726085
C     -1.10939581    -0.75071924     0.01758316
O     -2.43397506    -0.33257656    -0.19643365
C     -2.89342612    -1.70685108    -0.02045532
C     -4.13090698    -1.91277197     0.78405999
C     -2.33373506    -2.53190533    -1.12424547
C     -1.46200473    -2.19503959     0.09529673
H      0.43847281     1.70072601    -0.82301577
H     -1.15635116     1.76358765    -0.03443427
H      0.34170435     1.81194886     0.93101795
H     -4.99969507    -1.48855095     0.26900544
H     -4.31328304    -2.98097112     0.93088057
H     -4.04467225    -1.43293536     1.76333795
H     -2.66026595    -3.56727347    -1.15669860
H     -2.12059090    -2.08186855    -2.08877722
H     -1.00094098    -2.94512881     0.72104478
      19
Molecule      10950 -1771.06766511   CC12CC(CO)C1N2
C      0.01489433     1.55895575     0.05547947
C     -0.04810575     0.06155153     0.06308140
C     -1.32865214    -0.79446405    -0.00217742
C     -0.65416053    -1.82809172     0.96220760
C     -0.55088251    -3.28025440     0.53538475
O     -1.87060111    -3.79972816     0.45150901
C      0.61982107    -0.96598843     0.94039853
N      1.09676924    -0.70507964    -0.41799019
H      1.03090879     1.89890761     0.27241740
H     -0.27026380     1.95740933    -0.92582595
H     -0.66607898     1.98687840     0.79907884
H     -2.20558687    -0.31976296     0.44368696
H     -1.60107747    -1.15743235    -0.99918999
H     -1.13368943    -1.78775896     1.94497384
H     -0.03575780    -3.35852207    -0.43646281
H      0.05539258    -3.83798033     1.26814444
H     -1.81755048    -4.71317378     0.15562755
H      1.32721831    -0.84407900     1.75414409
H      0.84282314    -1.43426550    -1.08187112
      18
Molecule      10951 -1708.54575916   CC12CC(CO)C1O2
C      0.06479333     1.54093003    -0.01762053
C     -0.09412268     0.06203097     0.11631517
C     -1.38550144    -0.77648442     0.07414471
C     -0.68153585    -1.82935170     1.00409711
C     -0.53056380    -3.24663454     0.48912200
O     -1.83122824    -3.81642633     0.40517318
C      0.57284233    -0.93981256     0.96925194
O      0.94667391    -0.78216851    -0.40864360
H      1.09117348     1.83858800     0.21311665
H     -0.16253749     1.86481549    -1.03977801
H     -0.61608089     2.06722869     0.65924127
H     -2.23874211    -0.29442944     0.55659739
H     -1.67816052    -1.12635400    -0.91850496
H     -1.14076586    -1.83927597     1.99710664
H     -0.03698851    -3.21929962    -0.49224303
H      0.11350930    -3.82417687     1.17337618
H     -1.75400463    -4.67650284    -0.01764819
H      1.36214514    -0.83809489     1.70698138
      20
Molecule      10952 -1893.15465238   CC12CC1C(CO)C2
C      0.05143844     1.56430815     0.07085414
C      0.03580066     0.06439019     0.00254745
C     -0.92542980    -0.78768110     0.78102999
C      0.55581966    -0.97901140     1.00178348
C      1.19228362    -1.78673234    -0.13627839
C      0.83874808    -3.25550433    -0.27518811
O      1.45596668    -3.73480026    -1.46384657
C      0.60385374    -0.76353985    -1.16436945
H      1.04085256     1.96624185    -0.17714011
H     -0.66760607     2.00201243    -0.63296435
H     -0.21243288     1.91906097     1.07291328
H     -1.43978680    -0.28090201     1.59245787
H     -1.52886367    -1.54701267     0.28853955
H      1.00027526    -0.82215794     1.97868241
H      2.28284882    -1.70165112    -0.11185557
H      1.19628599    -3.80565575     0.61133111
H     -0.25389032    -3.38367382    -0.31897651
H      1.19383687    -4.65108931    -1.59069267
H     -0.13124985    -1.15724940    -1.87442364
H      1.38277492    -0.24449171    -1.72760201
      18
Molecule      10953 -1706.54902403   CC12CC1C(CO)O2
C      0.14425015     1.43210255    -0.13105179
C      0.07174514    -0.04974467     0.03539002
C     -0.95295017    -0.83286729     0.79211733
C      0.52319497    -1.02605486     1.10431803
C      1.20407432    -1.77244129    -0.03789309
C      0.86940567    -3.21625391    -0.36621492
O      1.29951423    -3.53471520    -1.67747243
O      0.62428971    -0.85840946    -1.02226204
H      1.17201454     1.75728545    -0.31955337
H     -0.47416965     1.75274618    -0.97726946
H     -0.22526603     1.93658816     0.76628491
H     -1.49206390    -0.27880548     1.55471500
H     -1.53508929    -1.60030509     0.29132511
H      0.94540863    -0.84916246     2.08428992
H      2.29263912    -1.63622977    -0.03176010
H      1.40073663    -3.88694992     0.31843196
H     -0.20877615    -3.39528014    -0.24109553
H      0.92213701    -2.85718812    -2.25174416
      19
Molecule      10954 -1769.82205881   CC12CN1C(CO)C2
C      0.26107214     1.45926034     0.50574773
C     -0.04175042     0.01657754     0.23360493
C     -0.93482574    -0.81551648     1.05810146
N      0.51814051    -1.12189603     1.08435520
C      0.83975710    -1.85484455    -0.20387388
C      0.30748263    -3.27363575    -0.28150686
O      0.83437741    -4.06282818     0.76989422
C      0.26434762    -0.71322873    -1.08078075
H      1.27123151     1.72177604     0.17334790
H     -0.44608723     2.10992037    -0.02250868
H      0.18800954     1.67581813     1.57536235
H     -1.27827379    -0.40422282     2.00258317
H     -1.63347103    -1.50639529     0.59247461
H      1.93048338    -1.89810620    -0.26947855
H     -0.79476159    -3.28459027    -0.27662388
H      0.62559744    -3.73895245    -1.22189757
H      0.76133595    -3.53462665     1.57405611
H     -0.60231387    -0.94134953    -1.70951332
H      1.02206884    -0.22368801    -1.69550855
      22
Molecule      10955 -2082.30483162   CCC1CC2(C)CC12
C     -0.00316835     1.54873690     0.06466686
C     -0.15495938     0.02885115    -0.05875710
C      0.68082006    -0.56272756    -1.19086705
C      2.24701149    -0.57631289    -1.07308898
C      2.24346099    -2.09235174    -1.33478773
C      3.24393703    -2.80963306    -2.19462976
C      1.44267504    -2.76838996    -0.25752867
C      0.71077968    -2.08583865    -1.38592951
H      1.03784273     1.82940694     0.25908466
H     -0.31312260     2.05370072    -0.85730145
H     -0.61221138     1.94670430     0.88238875
H      0.12019398    -0.44448412     0.89195458
H     -1.21053856    -0.22254097    -0.22833639
H      0.39777395    -0.07534860    -2.13097999
H      2.73508940    -0.00018919    -1.86346310
H      2.66717925    -0.26465028    -0.10954160
H      4.22539751    -2.86095149    -1.70649819
H      2.92593634    -3.83729340    -2.40048439
H      3.38170681    -2.30312452    -3.15734440
H      1.43261504    -3.85362706    -0.30120332
H      1.41583539    -2.37139243     0.75500336
H      0.05015735    -2.64300180    -2.04179402
      20
Molecule      10956 -1897.71539120   CCC1CC2(C)OC12
C     -0.14246135     1.50670072    -0.03741635
C      0.10158375    -0.00497650    -0.07364789
C      0.76426591    -0.53819005     1.19175262
C     -0.05845855    -0.54881115     2.53694560
C      0.14753655    -2.07348350     2.60330664
C      0.20389004    -2.95495787     3.80769731
O     -0.43487199    -2.60386196     1.39974589
C      0.89510757    -2.06496501     1.33323728
H      0.79740616     2.05965825     0.07287025
H     -0.62554956     1.85257986    -0.95655197
H     -0.78887800     1.78573886     0.80189585
H     -0.84541104    -0.53662001    -0.21825075
H      0.73272752    -0.25292179    -0.93766442
H      1.73492377    -0.05450213     1.35132476
H      0.43590491    -0.00158024     3.34339139
H     -1.10419051    -0.23579802     2.47163471
H     -0.77959591    -3.02229691     4.28707810
H      0.51523928    -3.96507205     3.52833266
H      0.90944422    -2.56009795     4.54606536
H      1.67166151    -2.72395431     0.95785600
      20
Molecule      10957 -1894.41782894   CCC1CC2(O)CC12
C     -0.00304557     1.53361776     0.07913443
C     -0.13697241     0.01342638    -0.05921158
C      0.69205323    -0.55510017    -1.20721219
C      2.26179503    -0.55650450    -1.09491531
C      2.24545867    -2.07148064    -1.33698748
O      3.13109242    -2.73397346    -2.17072017
C      1.44554333    -2.77480585    -0.28003815
C      0.72872269    -2.07745191    -1.42199945
H      1.03582679     1.82600080     0.26752547
H     -0.32770519     2.04414779    -0.83456686
H     -0.61016919     1.91445477     0.90632773
H      0.15324432    -0.46661427     0.88370198
H     -1.19104111    -0.24891090    -0.22037205
H      0.39887207    -0.05763051    -2.13832453
H      2.73995900    -0.01161972    -1.91153583
H      2.69177135    -0.22250020    -0.14341512
H      3.87793075    -3.03384507    -1.64090304
H      1.45355201    -3.85682660    -0.36787021
H      1.39216447    -2.40409684     0.74113964
H      0.08305146    -2.63305624    -2.09161274
      20
Molecule      10958 -1894.91983651   CCC1OC2(C)CC12
C     -0.08788606     1.49074345    -0.17428069
C      0.00028416     0.00806828     0.20219787
C     -1.34155980    -0.69347972     0.09303192
O     -1.91142455    -0.66692119    -1.25382130
C     -2.15176890    -2.08322270    -1.19781523
C     -3.44139487    -2.58285155    -1.76127659
C     -0.84758200    -2.81417112    -1.12374185
C     -1.45025165    -2.21621051     0.13750819
H      0.89063026     1.97530456    -0.10676916
H     -0.45624796     1.60231506    -1.19795469
H     -0.77436065     2.02865196     0.48902087
H      0.73052810    -0.49752279    -0.43896759
H      0.35562688    -0.10227648     1.23544294
H     -2.06221913    -0.23099677     0.78287552
H     -3.48023437    -2.40682781    -2.84247442
H     -3.54405140    -3.65849261    -1.59119626
H     -4.29492516    -2.07187277    -1.30471381
H     -0.91425134    -3.89702339    -1.17193909
H      0.04078706    -2.39057183    -1.58294974
H     -1.69729565    -2.80811401     1.00899011
      19
Molecule      10959 -1764.73609456   CCN1CC2(O)CC12
C      0.04573064     1.55715422    -0.00880227
C     -0.16058817     0.04448051    -0.04802863
N      0.62487020    -0.56848979    -1.10817058
C      2.10588088    -0.68556702    -0.93718259
C      1.99917652    -2.18997083    -1.21725756
O      2.83118515    -2.88800195    -2.07044624
C      1.09887489    -2.84517756    -0.20072093
C      0.50564859    -2.00823639    -1.32602754
H      1.08907586     1.80855982     0.21122468
H     -0.21112239     2.00470455    -0.97315355
H     -0.57603929     2.01339845     0.76766907
H      0.05913317    -0.38390032     0.94845404
H     -1.21403930    -0.18023075    -0.25592096
H      2.65315277    -0.13409299    -1.70811495
H      2.48871112    -0.40559026     0.05423160
H      3.52077715    -3.30705425    -1.54420580
H      0.98058704    -3.91505287    -0.34434388
H      1.07120197    -2.51416858     0.83420694
H     -0.20931991    -2.41120202    -2.03501230
      20
Molecule      10960 -1891.61348912   COC1CC2(C)CC12
C     -0.17973760     1.29746351     0.07616841
O      0.34210279     0.00909447    -0.15088111
C      0.81426291    -0.61211121     1.01928638
C     -0.23208601    -1.20305494     2.03260376
C      0.40007620    -2.58813343     1.82345367
C      0.63313112    -3.59231359     2.91471164
C      0.29264291    -2.94839471     0.36971421
C      1.38520541    -2.00212996     0.79738108
H      0.57689455     1.97368967     0.50586168
H     -0.49929502     1.69609917    -0.88986492
H     -1.04648142     1.28054968     0.75463873
H      1.52475771     0.05103073     1.53535817
H     -0.10517363    -0.81073167     3.04514894
H     -1.28409046    -1.11038950     1.74264602
H     -0.31111479    -4.03522007     3.25494681
H      1.27428888    -4.41043424     2.56996252
H      1.11452420    -3.13327311     3.78623781
H      0.63521435    -3.94615280     0.11256847
H     -0.53005113    -2.58567986    -0.24031948
H      2.43309773    -2.22833268     0.63876253
      19
Molecule      10961 -1764.53591904   COC1CC2(C)NC12
C      0.00065943     1.31627151    -0.15929273
O     -0.03715667     0.01539296     0.37924673
C     -1.25996565    -0.62956310     0.17703882
C     -1.63114015    -1.18976615    -1.25230157
C     -1.79316707    -2.57318209    -0.60000946
C     -2.79494151    -3.62655659    -0.95551951
N     -0.44138641    -2.89819913    -0.09030372
C     -1.34726317    -2.04513923     0.72598911
H      0.98102857     1.73757502     0.07562656
H     -0.12988539     1.31493409    -1.25211688
H     -0.77779948     1.96264201     0.27816486
H     -2.08942558    -0.01454014     0.56170816
H     -2.55508532    -0.76573633    -1.65212097
H     -0.83409268    -1.13693216    -1.99722360
H     -2.54646471    -4.10226818    -1.91179440
H     -2.83039409    -4.41091025    -0.19115829
H     -3.80025916    -3.20144266    -1.04817321
H     -0.49212489    -3.83215793     0.31885238
H     -1.62274453    -2.34153072     1.73141733
      18
Molecule      10962 -1703.70766115   COC1CC2(C)OC12
C      0.02359981     1.30933753    -0.16332741
O     -0.02288689    -0.00102843     0.35460490
C     -1.25983353    -0.62216595     0.17606441
C     -1.67210681    -1.16149901    -1.25049450
C     -1.81248234    -2.55326476    -0.60643839
C     -2.73915166    -3.66411453    -0.97743563
O     -0.50541652    -2.87893467    -0.11768872
C     -1.34038571    -2.05293556     0.70267846
H      1.01891021     1.70674962     0.04833978
H     -0.14098638     1.32819271    -1.25114519
H     -0.72818369     1.96138417     0.30970778
H     -2.07363684    -0.00759772     0.59442496
H     -2.60371017    -0.72879152    -1.62258088
H     -0.89530669    -1.10726318    -2.01635122
H     -2.46642568    -4.08719569    -1.95093566
H     -2.69367969    -4.46418179    -0.23388907
H     -3.77075167    -3.30392081    -1.04624240
H     -1.53168424    -2.39245950     1.71470626
      18
Molecule      10963 -1703.39641646   COC1CC2(O)CC12
C      0.13533750     1.27005088     0.14406339
O     -0.29316689    -0.02279338    -0.21694274
C      0.47995576    -0.59754011    -1.23979439
C      1.90355877    -1.16090038    -0.86713810
C      1.40295284    -2.54779524    -1.28665291
O      2.14352068    -3.44810532    -2.03168892
C      0.20656536    -2.94674869    -0.47476244
C      0.02842492    -1.99448747    -1.64093800
H      1.16487178     1.27160797     0.53335401
H      0.09120320     1.96596168    -0.70888565
H     -0.53641981     1.62987521     0.92719489
H      0.53969075     0.08596856    -2.09921969
H      2.68699502    -0.78167999    -1.52694960
H      2.21360888    -1.04669900     0.17699054
H      2.61490843    -4.02763350    -1.42326441
H     -0.15110635    -3.95153180    -0.67568017
H      0.06324171    -2.59799538     0.54390006
H     -0.62230241    -2.23182093    -2.47280972
      18
Molecule      10964 -1705.22121399   OCC1CC2(O)CC12
O     -0.04162231     1.40378314    -0.17212270
C      0.04196863     0.01239261     0.10916280
C     -1.35496418    -0.56359092    -0.01976300
C     -2.02313368    -0.60109825    -1.43825130
C     -2.21322581    -2.11533172    -1.27135004
O     -3.37044018    -2.79684777    -1.60782927
C     -0.89451123    -2.80478193    -1.08210664
C     -1.53752255    -2.08436592     0.09102438
H      0.84443052     1.77424937    -0.12598852
H      0.73058167    -0.49022028    -0.58779071
H      0.42141684    -0.16818353     1.12857629
H     -2.00722197    -0.04031091     0.68516724
H     -2.97250711    -0.06317000    -1.46049373
H     -1.40701781    -0.27318644    -2.28202785
H     -3.28495643    -3.10748367    -2.51591621
H     -0.96732019    -3.88600315    -1.01731605
H      0.01611798    -2.44081007    -1.55228977
H     -1.79691880    -2.62199692     0.99501561
      16
Molecule      10965 -1652.98795330   CC12CC(C=C1)C2=O
C      0.00103024     1.58112730    -0.00426596
C      0.02080973     0.07333813    -0.02376772
C      0.71295662    -0.78308756    -1.13958686
C     -0.15904954    -1.95593804    -0.59522623
C      0.29648662    -2.01314385     0.85235172
C      0.41263443    -0.72228954     1.21509626
C     -1.24490228    -0.81855902    -0.39073953
O     -2.41377422    -0.67011715    -0.52033187
H      1.00868705     1.98881452     0.13015331
H     -0.40454220     1.98235747    -0.93791687
H     -0.62275681     1.95320828     0.81487495
H      0.44557153    -0.46982866    -2.15462174
H      1.79292865    -0.91116947    -1.02728204
H     -0.34412149    -2.87317611    -1.14823019
H      0.36740521    -2.90433438     1.45935892
H      0.60204692    -0.29854858     2.19188856
      15
Molecule      10966 -1526.80709426   CC12NC(C=C1)C2=O
C      0.01282787     1.55673242    -0.02311412
C     -0.00661002     0.05434960     0.02541242
N      0.36724011    -0.74819228    -1.21001382
C     -0.28783017    -1.91597533    -0.51174857
C      0.57065393    -2.01157383     0.72701611
C      0.75545514    -0.72795625     1.07590837
C     -1.33429462    -0.83149024    -0.00791158
O     -2.50836650    -0.66558006     0.03273480
H      1.01291370     1.92399875    -0.27291888
H     -0.69292405     1.93806278    -0.76735506
H     -0.27226813     1.97154000     0.94822557
H     -0.23288161    -0.44997722    -1.98601644
H     -0.54270164    -2.79905127    -1.09207991
H      0.86330055    -2.91981072     1.23203355
H      1.24184055    -0.30484615     1.94287278
      14
Molecule      10967 -1463.11111809   CC12OC(C=C1)C2=O
C      0.03515456     1.54340757    -0.06417035
C     -0.00823891     0.04861172     0.03488083
O      0.32702111    -0.69229776    -1.18374593
C     -0.24683827    -1.86900873    -0.55469102
C      0.56944317    -2.01520873     0.70817989
C      0.72945857    -0.73766771     1.10040921
C     -1.33928737    -0.84274607    -0.01467297
O     -2.50795183    -0.73025366     0.11274835
H      1.05182552     1.88726693    -0.27711194
H     -0.62697880     1.89750685    -0.85784088
H     -0.28839263     1.98988879     0.88063280
H     -0.44232630    -2.70292586    -1.22305784
H      0.84515592    -2.93631868     1.19968557
H      1.17475980    -0.33466118     1.99851546
      14
Molecule      10968 -1465.16872164   OC12CC(C=C1)C2=O
O     -0.09319792     1.45483584    -0.06013669
C     -0.01317678     0.07648541    -0.02258352
C     -1.31126880    -0.77436284    -0.05596210
C     -0.39087867    -1.93520160     0.44110899
C      0.64640988    -1.99557601    -0.66512199
C      0.88487760    -0.70701248    -0.97221214
C      0.31560972    -0.79059862     1.28636086
O      0.79073056    -0.63401841     2.36004922
H      0.77931016     1.82179151     0.11849605
H     -2.05134002    -0.45306986     0.68328686
H     -1.75233823    -0.91477141    -1.04544282
H     -0.77824647    -2.84893598     0.88132404
H      1.15713864    -2.88571238    -1.00413550
H      1.62689724    -0.27501523    -1.62966639
      18
Molecule      10969 -1794.74171484   CC12CC(CC1)C2=O
C     -0.02801899     1.55018729     0.01768531
C     -0.00859918     0.04353928    -0.00881323
C      0.70094795    -0.80649480    -1.12716211
C     -0.25323705    -1.95818933    -0.66523358
C      0.24757327    -2.21163034     0.77352421
C      0.42706226    -0.72947043     1.26022012
C     -1.23536931    -0.79767167    -0.42533070
O     -2.38901721    -0.57198509    -0.64594383
H      0.97072357     1.95931994     0.20596315
H     -0.39036838     1.95872940    -0.93074114
H     -0.69182875     1.91342292     0.80945464
H      0.49233198    -0.44617376    -2.13643704
H      1.77141004    -0.98355095    -0.99099104
H     -0.49743511    -2.81199564    -1.29333631
H     -0.47546981    -2.76895235     1.37462731
H      1.18929831    -2.76707276     0.77880722
H      1.46276889    -0.50017410     1.52874308
H     -0.20258687    -0.48858524     2.12166523
      16
Molecule      10970 -1601.35145412   CC12CC(CO1)C2=O
C      0.01964773     1.54549502     0.08282072
C     -0.02250573     0.05559151    -0.05819762
C      0.67176020    -0.78651532    -1.17533569
C     -0.24293691    -1.93587846    -0.62760698
C      0.27833017    -2.02216688     0.81474311
O      0.41419940    -0.61393314     1.14449533
C     -1.26751643    -0.79021170    -0.43741970
O     -2.42576568    -0.60767006    -0.65656187
H      1.04039659     1.88880712     0.27568367
H     -0.34675416     2.02362089    -0.82952088
H     -0.61228947     1.86253510     0.91714441
H      0.41781067    -0.47148926    -2.18917260
H      1.74842904    -0.92210400    -1.05183369
H     -0.45903002    -2.85431367    -1.16696899
H     -0.42695212    -2.50397945     1.50132197
H      1.25333545    -2.51628721     0.89709083
      16
Molecule      10971 -1598.91357983   CC12CC(OC1)C2=O
C     -0.02780241     1.54758268     0.03031189
C     -0.00869761     0.04271266    -0.01450085
C      0.70368544    -0.82210348    -1.12416620
C     -0.20021209    -1.95589313    -0.56642364
O      0.27712374    -2.12196023     0.77600848
C      0.42750291    -0.75039469     1.23155374
C     -1.23924456    -0.82135308    -0.40683994
O     -2.38896557    -0.61573978    -0.65002274
H      0.97313331     1.95583647     0.20647668
H     -0.40438749     1.96186529    -0.90952014
H     -0.68148675     1.90227581     0.83409269
H      0.45524106    -0.51079490    -2.14094694
H      1.77712501    -0.98174027    -1.00091015
H     -0.37007176    -2.91712579    -1.04309007
H      1.47060331    -0.56721474     1.51702839
H     -0.21756252    -0.56843395     2.09955225
      17
Molecule      10972 -1668.20380291   CC12CCC(N1)C2=O
C      0.03337717     1.54795770     0.05731755
C      0.02205674     0.04462320     0.03083865
C      0.54193772    -0.71283678    -1.22408046
C      0.39151417    -2.18971334    -0.71809099
C     -0.17529771    -1.89757514     0.69460362
N      0.61746361    -0.72246524     1.18851524
C     -1.22426532    -0.81903293     0.35100326
O     -2.40570325    -0.67679136     0.38890461
H      1.04514636     1.94096712    -0.09325937
H     -0.60130899     1.94493074    -0.74137060
H     -0.34253033     1.92029093     1.01356698
H     -0.05129813    -0.50473264    -2.11943601
H      1.58009439    -0.44082232    -1.43986086
H     -0.28490248    -2.78868233    -1.33446526
H      1.34848800    -2.71618344    -0.65968877
H     -0.35765020    -2.72305416     1.38000243
H      1.62274927    -0.86572932     1.07714523
      16
Molecule      10973 -1605.35433702   CC12CCC(O1)C2=O
C      0.04471362     1.53522889     0.07029072
C     -0.01276646     0.04051658    -0.01549087
C      0.56579220    -0.71615183    -1.23094831
C      0.44128477    -2.18145217    -0.69197803
C     -0.17511910    -1.85861308     0.68104231
O      0.60002638    -0.69359564     1.11328837
C     -1.25700796    -0.81287338     0.34035355
O     -2.42458364    -0.64275150     0.50436796
H      1.07850715     1.88950225     0.00684129
H     -0.51784427     1.97528840    -0.75874841
H     -0.39138134     1.88779155     1.00817505
H     -0.00988992    -0.53877574    -2.14367078
H      1.60288268    -0.42280044    -1.41117903
H     -0.20250362    -2.81890243    -1.30406131
H      1.41211903    -2.66860616    -0.58086938
H     -0.28543682    -2.63424116     1.43578826
      16
Molecule      10974 -1608.41909327   OC12CC(CC1)C2=O
O      0.24475154     1.41049469    -0.13896232
C      0.12996395     0.03911256    -0.05654903
C     -1.24045183    -0.76226245    -0.04360012
C     -0.37211472    -1.91151442     0.56612635
C      0.58498322    -2.22821972    -0.60831474
C      0.94803975    -0.77496326    -1.07376781
C      0.36168508    -0.74304451     1.24453176
O      0.70103511    -0.43249856     2.35078663
H      0.14736544     1.76956344     0.75158869
H     -1.97294263    -0.34832759     0.65146348
H     -1.68536955    -0.95670129    -1.02209751
H     -0.80237044    -2.73245430     1.13309052
H      1.46112742    -2.79772031    -0.28854271
H      0.07740292    -2.79939655    -1.38979657
H      0.62883464    -0.56267332    -2.09741661
H      2.01514341    -0.55235488    -0.99747861
      14
Molecule      10975 -1411.32464414   OC12CC(OC1)C2=O
O      0.26942343     1.39494286    -0.14260543
C      0.12056384     0.03223563    -0.03991951
C     -1.25167333    -0.76852162    -0.04318065
C     -0.34390009    -1.91851087     0.46994855
O      0.54239912    -2.15389982    -0.63465989
C      0.91588483    -0.81450689    -1.04607479
C      0.36967096    -0.78520316     1.24630103
O      0.70338648    -0.51807708     2.36206413
H      0.16281194     1.77729703     0.73683088
H     -1.97322388    -0.40457454     0.69079762
H     -1.70514281    -0.93274467    -1.02198384
H     -0.70136936    -2.84867693     0.89949690
H      0.61633271    -0.63904944    -2.08523671
H      1.99742448    -0.66894896    -0.95057476
      18
Molecule      10976 -1767.82344115   CC12CC(C=C1)C2O
C     -0.03476212     1.53949385     0.04948348
C     -0.03218984     0.02936285    -0.00089371
C      0.35969141    -0.80229566    -1.27398446
C     -0.35917407    -1.95448391    -0.49850638
C      0.53138932    -2.04312349     0.74592331
C      0.74292108    -0.76101883     1.06825049
C     -1.36379230    -0.82935112    -0.04077433
O     -2.16028178    -0.97567838     1.08805509
H      0.98210324     1.94589101     0.00727404
H     -0.59807049     1.96245515    -0.78864627
H     -0.49937271     1.89728616     0.97513163
H     -0.16534736    -0.48362547    -2.18101371
H      1.42639978    -0.93275178    -1.46589393
H     -0.68762387    -2.87468216    -0.97987111
H      0.88627236    -2.94581559     1.22336781
H      1.31617696    -0.33367648     1.88012766
H     -2.02823731    -0.51211975    -0.85007707
H     -1.57328347    -1.26267076     1.80162963
      17
Molecule      10977 -1640.48043457   CC12NC(C=C1)C2O
C     -0.01020885     1.52023187     0.01125894
C     -0.05018540     0.01457728     0.02088506
N      0.41086239    -0.75706422    -1.21155442
C     -0.32096125    -1.89956771    -0.53073951
C      0.54714936    -2.04286613     0.72216631
C      0.72774427    -0.77043858     1.08981602
C     -1.37851340    -0.84536471    -0.03576588
O     -2.18610677    -1.04986772     1.07640780
H      1.01617610     1.88467810    -0.09976610
H     -0.60606779     1.92715989    -0.81223675
H     -0.41705172     1.92010891     0.94584271
H     -0.17037796    -0.44596834    -1.99764648
H     -0.56846097    -2.78264065    -1.11827515
H      0.91453937    -2.96037285     1.15812706
H      1.28667137    -0.34700927     1.91243795
H     -2.03732728    -0.51327632    -0.84498306
H     -1.60242671    -1.34886099     1.78769597
      16
Molecule      10978 -1575.00546906   CC12OC(C=C1)C2O
C     -0.03777567     1.49138688    -0.03003903
C     -0.05146047    -0.00865798     0.04451800
O      0.32826543    -0.71867231    -1.18927574
C     -0.24553817    -1.88232044    -0.51813885
C      0.66643009    -2.02874086     0.70773950
C      0.79793338    -0.75978063     1.09347376
C     -1.34284017    -0.88936568     0.01471437
O     -2.02432137    -1.09301665     1.21513324
H      0.98089946     1.86238107    -0.17972236
H     -0.65871531     1.84561594    -0.85732540
H     -0.42405351     1.91572858     0.90203934
H     -0.44298553    -2.73139798    -1.17129250
H      1.05461573    -2.94236851     1.13242620
H      1.33076390    -0.32020945     1.92380975
H     -2.00831484    -0.57531862    -0.79833905
H     -2.89707536    -1.44355727     1.01590089
      20
Molecule      10979 -1948.49031988   CC1C2CC1(C)C=C2
C     -0.18306263     1.54148834    -0.03007464
C      0.01519389     0.03096449    -0.00022512
C      1.19319336    -0.59584514    -0.84297952
C      2.13238393    -0.20939620     0.34706611
C      0.86239804    -0.60543046     1.18461530
C      0.67486784    -0.22025283     2.63421036
C      0.75402749    -2.08767208     0.78381698
C      0.97042310    -2.08080533    -0.53453074
H      0.74150335     2.10803543     0.10949748
H     -0.61515031     1.84776836    -0.98950729
H     -0.88303631     1.85227719     0.75413684
H     -0.94754487    -0.46538736    -0.15942754
H      1.39644227    -0.29506073    -1.87104409
H      3.02832329    -0.81843349     0.48985471
H      2.38508428     0.85323493     0.39667487
H      0.74797257     0.86305381     2.77528081
H     -0.30620513    -0.53875602     3.00557035
H      1.43637394    -0.68878798     3.26816245
H      0.53554076    -2.90822406     1.45392904
H      0.97840082    -2.89530975    -1.24509494
      18
Molecule      10980 -1762.90313940   CC1C2CC1(O)C=C2
C     -0.17878453     1.53492651     0.02572460
C      0.01826701     0.02522841     0.02896728
C      1.18628123    -0.60412778    -0.83523481
C      2.15284905    -0.20866852     0.33321685
C      0.88635753    -0.61042503     1.17354137
O      0.66050829    -0.20014494     2.48448376
C      0.77564977    -2.09998327     0.79718115
C      0.97475832    -2.09100622    -0.52347196
H      0.75267036     2.09897332     0.11564162
H     -0.67151918     1.85047053    -0.90053894
H     -0.82276957     1.82828187     0.86134121
H     -0.94560815    -0.47303133    -0.11036890
H      1.36933207    -0.29870188    -1.86380027
H      3.05199958    -0.81657221     0.45807896
H      2.39313952     0.85527909     0.38041147
H      1.28841532    -0.65067677     3.05925681
H      0.55520165    -2.91015560     1.47873403
H      0.97277272    -2.90431342    -1.23559910
      18
Molecule      10981 -1761.01747345   CC1C2OC1(C)C=C2
C     -0.11981246     1.53244893    -0.03424708
C     -0.02346905     0.01597756    -0.02532988
C      1.27364541    -0.60523542    -0.64648319
O      1.97667836    -0.24795605     0.58552283
C      0.70356909    -0.63784105     1.21777274
C      0.53156964    -0.20249765     2.64530949
C      0.63094799    -2.13147522     0.83385948
C      1.02280043    -2.10815314    -0.44092279
H      0.83417634     1.98424654     0.24707630
H     -0.39615979     1.89669476    -1.02989298
H     -0.88966914     1.88045308     0.66382557
H     -0.96439211    -0.45570234    -0.32221776
H      1.74441761    -0.24059781    -1.55911037
H      0.58169389     0.88567711     2.73624833
H     -0.43586634    -0.53885638     3.03233712
H      1.31899612    -0.63452010     3.27101134
H      0.31845306    -2.94787010     1.46920074
H      1.12501246    -2.89918708    -1.16917018
      16
Molecule      10982 -1579.30955651   OC1C2CC1(O)C=C2
O      0.09766609     1.39251448     0.10325539
C      0.05094157    -0.00952161     0.09207328
C     -0.00244622    -0.65899691     1.52448585
C     -1.51003763    -0.23692298     1.55398190
C     -1.39053661    -0.62694433     0.03852492
O     -2.24209975    -0.15562778    -0.95864302
C     -1.02790122    -2.11355486     0.13895604
C     -0.11300996    -2.12977592     1.11432389
H     -0.42710724     1.69836444    -0.64608023
H      0.78125542    -0.44291671    -0.60380286
H      0.69692405    -0.36944843     2.30528523
H     -2.18336896    -0.83198316     2.17500606
H     -1.64727230     0.83485117     1.70267500
H     -3.14805074    -0.38900169    -0.73113932
H     -1.40524793    -2.90476017    -0.49379867
H      0.46280426    -2.95294038     1.51331721
      20
Molecule      10983 -1912.65325411   CC12CC(CC1)C2O
C     -0.02770008     1.51334535     0.05490594
C     -0.02923482     0.00370940     0.00028093
C      0.35238961    -0.80690612    -1.27718081
C     -0.41991828    -1.95690908    -0.57192704
C      0.47545824    -2.23317060     0.65116354
C      0.76798466    -0.75796735     1.08443078
C     -1.35470838    -0.82790473    -0.04720233
O     -2.16150674    -0.99255629     1.08814083
H      0.99082259     1.91645146     0.01098731
H     -0.59346407     1.94352049    -0.77836736
H     -0.48486100     1.86891553     0.98558889
H     -0.14969517    -0.43987924    -2.17583185
H      1.41600295    -0.96293233    -1.47749208
H     -0.80664398    -2.81684238    -1.11890936
H     -0.03598457    -2.81669297     1.42479907
H      1.38242331    -2.78191942     0.38383470
H      1.83326425    -0.51104428     1.05435730
H      0.41380030    -0.52631013     2.09565034
H     -2.01998024    -0.46070140    -0.83306371
H     -1.62417969    -1.34245296     1.80562943
      18
Molecule      10984 -1721.87845285   CC12CC(CO1)C2O
C     -0.01440519     1.49642805     0.09526554
C     -0.05694223     0.00176368    -0.04456609
C      0.31750978    -0.80585643    -1.32017075
C     -0.36602636    -1.95367301    -0.51769214
C      0.55856852    -2.03018113     0.70156305
O      0.75569237    -0.62513839     0.96675339
C     -1.35607442    -0.84537571    -0.02168448
O     -1.98612672    -0.95496211     1.22414281
H      1.01505779     1.85962594     0.02171865
H     -0.61028650     1.97485533    -0.68720043
H     -0.41327122     1.79295618     1.06977733
H     -0.23549483    -0.50891886    -2.21328579
H      1.38385074    -0.90154439    -1.53295039
H     -0.69536667    -2.88643756    -0.97462258
H      0.08615620    -2.50836791     1.56599597
H      1.51912546    -2.51422889     0.49085079
H     -2.04984088    -0.53991878    -0.81448379
H     -2.77977477    -1.48855196     1.11969883
      18
Molecule      10985 -1722.71492297   CC12CC(OC1)C2O
C     -0.00927759     1.52886601     0.04144765
C     -0.02551657     0.02135599    -0.01180371
C      0.37704083    -0.82024620    -1.26618007
C     -0.37210230    -1.92574199    -0.49750953
O      0.41700136    -2.12564593     0.69691797
C      0.73560481    -0.75758008     1.06818850
C     -1.35799235    -0.83168652    -0.03250468
O     -2.08482272    -1.04397785     1.13925917
H      1.01257077     1.92339346    -0.00018498
H     -0.56688645     1.95903072    -0.79663798
H     -0.46933770     1.88895423     0.96852458
H     -0.13673624    -0.50246854    -2.17593663
H      1.44010256    -0.98235605    -1.45499528
H     -0.66063711    -2.89136225    -0.90904414
H      1.82004486    -0.60241454     1.03738560
H      0.37222763    -0.55007724     2.08142150
H     -2.04215152    -0.48838849    -0.81177912
H     -1.57947783    -1.68650611     1.65517516
      18
Molecule      10986 -1725.14212960   CC12CCC(O1)C2O
C     -0.02821041     1.49981216     0.12142437
C     -0.03543454     0.00499927     0.00055238
C      0.85294154    -0.70323967    -1.04029536
C      0.60996494    -2.17511889    -0.57554825
C     -0.34281389    -1.85765516     0.58625558
O      0.31973536    -0.72328111     1.24274915
C     -1.34730372    -0.84308200    -0.00851848
O     -2.33585883    -0.39538940     0.87609697
H      0.94488620     1.85174124     0.47851064
H     -0.22174527     1.95967235    -0.85306353
H     -0.80144512     1.83718183     0.81718020
H      0.52638254    -0.51133438    -2.06641621
H      1.89676355    -0.39511329    -0.94563238
H      0.14994157    -2.80567707    -1.34155352
H      1.52110197    -2.66320283    -0.22422279
H     -0.64761496    -2.64952079     1.27101597
H     -1.83080206    -1.06371640    -0.96412899
H     -1.88598597    -0.24535662     1.71856230
      22
Molecule      10987 -2095.52833866   CC1C2CC1(C)CC2
C     -0.16840771     1.53675531    -0.02901025
C      0.00506595     0.02329996    -0.00164591
C      1.13724663    -0.59288384    -0.88346819
C      2.11432326    -0.27726771     0.28315613
C      0.86365926    -0.59830893     1.16145747
C      0.73955106    -0.14547254     2.59818267
C      0.68603980    -2.10573419     0.86909677
C      0.89459327    -2.10084332    -0.68292066
H      0.77282466     2.08087129     0.08916852
H     -0.61214997     1.85372606    -0.97943554
H     -0.84128158     1.86651304     0.77055964
H     -0.97854145    -0.44677372    -0.13380030
H      1.32209121    -0.24334325    -1.90078472
H      2.99388068    -0.91927909     0.39921843
H      2.42030373     0.76835557     0.33258800
H      0.86076086     0.93883707     2.69298793
H     -0.24036992    -0.40933254     3.01411412
H      1.50137128    -0.62024969     3.22783941
H      1.42879366    -2.71471601     1.39464573
H     -0.30572851    -2.46479196     1.16280906
H      0.01529752    -2.45728595    -1.22795689
H      1.75041511    -2.70693354    -0.99470649
      20
Molecule      10988 -1903.66041591   CC1C2CC1(C)CO2
C     -0.17161063     1.54689307    -0.02084068
C      0.01096748     0.03524709    -0.00599753
C      1.15777129    -0.59897558    -0.84051914
C      2.12995465    -0.24123947     0.30622243
C      0.86579089    -0.59910875     1.16119025
C      0.70216632    -0.22924137     2.61570977
C      0.72783085    -2.07947690     0.77097165
O      0.94340088    -2.00843630    -0.65690870
H      0.76073909     2.09994571     0.12206594
H     -0.60125060     1.87045609    -0.97520702
H     -0.86304278     1.85975259     0.76952101
H     -0.95603792    -0.45260226    -0.17408898
H      1.33974184    -0.38724354    -1.89382064
H      3.01694819    -0.87135210     0.41305984
H      2.40364698     0.81209895     0.35637585
H      0.79167852     0.85124198     2.76618535
H     -0.27893493    -0.53883243     2.99479494
H      1.46464173    -0.71528893     3.23524164
H      1.48456532    -2.72387106     1.23661531
H     -0.26697379    -2.49105936     0.98436872
      20
Molecule      10989 -1906.04306936   CC1C2CC1(C)OC2
C     -0.16837301     1.55919123    -0.07653171
C      0.01006630     0.04899365     0.00110075
C      1.15752054    -0.60299416    -0.84708932
C      2.12949715    -0.22093958     0.31191119
C      0.87106510    -0.55730820     1.15659505
C      0.69670574    -0.24528368     2.61521801
O      0.71913475    -1.97746668     0.92319451
C      0.91857428    -2.07659268    -0.50543467
H      0.77207840     2.11150052     0.00239869
H     -0.63360053     1.84119574    -1.02748429
H     -0.82657525     1.91252187     0.72510510
H     -0.96467197    -0.44232149    -0.09873892
H      1.34402394    -0.34209368    -1.88886626
H      3.00957093    -0.84902136     0.47336327
H      2.40727102     0.83226203     0.32092421
H      0.78810470     0.82993354     2.79384568
H     -0.28844314    -0.57373380     2.96169295
H      1.45484965    -0.76174624     3.21216620
H      0.02591577    -2.49755586    -0.98400796
H      1.77709697    -2.72391435    -0.72265110
      20
Molecule      10990 -1910.17898427   CC1C2CC1(O)CC2
C     -0.15554960     1.53638312     0.02524544
C      0.01419341     0.02275243     0.02193861
C      1.13063489    -0.59737607    -0.88162831
C      2.13934661    -0.27075053     0.25641997
C      0.89516206    -0.59885813     1.14507806
O      0.72800501    -0.12106313     2.44411730
C      0.71385873    -2.10966768     0.88760089
C      0.89739126    -2.10879475    -0.66594850
H      0.79263600     2.07742593     0.07928006
H     -0.67236654     1.86475898    -0.88302410
H     -0.75818605     1.84698701     0.88462591
H     -0.97156011    -0.44714085    -0.08472793
H      1.29059904    -0.25096611    -1.90244254
H      3.02466493    -0.90799771     0.35155187
H      2.42866827     0.77830886     0.30354154
H      1.26531211    -0.65529440     3.03867721
H      1.47036579    -2.71021567     1.40523436
H     -0.27287168    -2.45725726     1.20682543
H      0.01004352    -2.47230428    -1.19222767
H      1.75117216    -2.71140682    -0.98908556
      18
Molecule      10991 -1716.89226261   CC1C2CC1(O)CO2
C     -0.16593099     1.54123006     0.03183923
C      0.01669768     0.03007657     0.02021703
C      1.15296341    -0.60140859    -0.83522798
C      2.15177169    -0.23849938     0.28754018
C      0.89193328    -0.60265310     1.14912567
O      0.68528583    -0.20743916     2.46476450
C      0.74827257    -2.09253244     0.78112884
O      0.94796580    -2.01759147    -0.64469230
H      0.77306231     2.09238053     0.12390965
H     -0.65654214     1.87282799    -0.88938358
H     -0.80111866     1.83564000     0.87320804
H     -0.95140832    -0.46057638    -0.12620341
H      1.31240024    -0.38757558    -1.88996139
H      3.04127569    -0.86730377     0.37551584
H      2.41355729     0.81690756     0.33707692
H      1.32604065    -0.65519469     3.02819891
H      1.51334071    -2.73191879     1.24252643
H     -0.24442427    -2.49394670     1.01667034
      20
Molecule      10992 -1910.38104232   CC1C2CCC1(C)O2
C     -0.18274298     1.63889730    -0.05834355
C      0.02229943     0.13469614     0.01563140
C      1.17197654    -0.61045970    -0.70627225
C      2.46139571     0.08740572    -0.22622162
C      2.11075865     0.11372749     1.29314985
C      0.72904876    -0.58170423     1.20603381
C      0.03029049    -0.99534409     2.47064971
O      1.03123147    -1.68008543     0.27707777
H      0.73535772     2.20229093     0.12900909
H     -0.55352404     1.93051140    -1.04722114
H     -0.92737245     1.96511764     0.67628403
H     -0.91091828    -0.39826707    -0.18747268
H      1.10796470    -0.94631549    -1.74179346
H      3.34072972    -0.52132607    -0.44586998
H      2.60828117     1.07851250    -0.66420670
H      2.80198595    -0.47927442     1.89653724
H      2.06004480     1.12030652     1.71752953
H     -0.20460267    -0.11712769     3.08139871
H     -0.90129124    -1.52330051     2.24846267
H      0.66843805    -1.65837021     3.06441620
      18
Molecule      10993 -1725.83050748   OC1C2CC1(O)CC2
O     -0.16913941     1.38256803    -0.11769964
C     -0.00758259    -0.01849104    -0.01696244
C      0.09462047    -0.61591794     1.41809739
C     -1.42440978    -0.31902488     1.56134589
C     -1.41538563    -0.68071725     0.03476754
O     -2.41456484    -0.31186404    -0.85176923
C     -1.06490983    -2.17143864     0.05135198
C      0.10097219    -2.12655608     1.09729290
H      0.67503504     1.80583126     0.06383174
H      0.70359313    -0.39088241    -0.76851838
H      0.82540919    -0.24549038     2.13742737
H     -2.01141663    -0.95028370     2.23379447
H     -1.63309339     0.73613628     1.73275126
H     -2.38834066     0.65053266    -0.91662577
H     -1.91145527    -2.78281582     0.37398598
H     -0.74608249    -2.52387426    -0.93347415
H      1.05386865    -2.45994175     0.67524403
H     -0.10456507    -2.73374564     1.98274545
      16
Molecule      10994 -1531.92192394   OC1C2CC1(O)CO2
O     -0.16753284     1.38902902    -0.14060523
C     -0.00631933    -0.00659205    -0.01928184
C      0.04890037    -0.61357539     1.41405995
C     -1.45118852    -0.27816500     1.55566098
C     -1.41459382    -0.68205291     0.03708649
O     -2.40898757    -0.41095872    -0.88295479
C     -0.99627723    -2.14814921     0.15292570
O      0.06736227    -2.02358153     1.12789216
H      0.69001537     1.81037817    -0.02972474
H      0.72096129    -0.40837329    -0.73633731
H      0.80730990    -0.36813343     2.15497368
H     -2.04121390    -0.89128073     2.23947094
H     -1.63882106     0.78531521     1.69636015
H     -2.42751429     0.54548943    -1.00696677
H     -1.79490667    -2.79623055     0.53124370
H     -0.60978876    -2.55999864    -0.78569698
      16
Molecule      10995 -1672.15774007   CC12CC1C(=O)C=C2
C     -0.02164787     1.54830091     0.02433573
C      0.05665241     0.04012882     0.01722174
C     -0.82055208    -0.79790639     0.92608207
C      0.69326998    -0.78185147     1.11023403
C      1.45787118    -1.89888303     0.43214063
O      2.17344798    -2.71357787     0.96701542
C      1.17011857    -1.76857847    -1.02698073
C      0.41845673    -0.68204815    -1.24834660
H      0.93024365     1.99750312    -0.27813525
H     -0.79537941     1.90552581    -0.66510934
H     -0.26786485     1.92304529     1.02200184
H     -1.39913871    -0.28019500     1.68554214
H     -1.28871004    -1.69005909     0.52435939
H      1.09715197    -0.34880739     2.01664006
H      1.52470629    -2.48393229    -1.75723646
H      0.05607725    -0.34756177    -2.21529216
      15
Molecule      10996 -1552.50486203   CC12CN1C(=O)C=C2
C     -0.03522760     1.53949933    -0.00115512
C      0.00213879     0.02926345    -0.00869158
C      0.71605683    -0.72725886    -1.08737177
N      1.27464692    -0.64437277     0.27991776
C      0.95590057    -1.81145603     1.08430356
O      1.76007680    -2.64556375     1.40346373
C     -0.50109274    -1.76235031     1.38454144
C     -1.04951727    -0.73336826     0.72882774
H      0.84169658     1.94834217    -0.50801829
H     -0.93181963     1.90413843    -0.51400284
H     -0.04727059     1.92417097     1.02336053
H      0.30678801    -1.68173286    -1.40814413
H      1.27407420    -0.18100085    -1.84341760
H     -0.99669714    -2.51721875     1.97937321
H     -2.09345099    -0.44215579     0.73069091
      15
Molecule      10997 -1543.80005068   CC12NC1C(=O)C=C2
C     -0.03820250     1.54837597     0.03338167
C      0.09925287     0.04941658     0.01301249
N     -0.77781234    -0.81499255     0.85158774
C      0.70066464    -0.76653496     1.09070020
C      1.43141656    -1.92127702     0.42410428
O      2.12089101    -2.75034537     0.96741030
C      1.15608746    -1.77892799    -1.03631662
C      0.43707641    -0.67349125    -1.26557453
H      0.86301783     2.03119371    -0.35840365
H     -0.88587960     1.87316737    -0.58072706
H     -0.19976630     1.91321762     1.05248245
H     -1.21713576    -0.23330490     1.56767810
H      1.07536092    -0.35715898     2.02130447
H      1.49228080    -2.50671261    -1.76316594
H      0.08411749    -0.33093013    -2.23230459
      14
Molecule      10998 -1479.97606258   CC12OC1C(=O)C=C2
C     -0.07951484     1.54120185     0.04604992
C      0.13179559     0.05532836     0.00839190
O     -0.72460966    -0.75650103     0.84377298
C      0.69674818    -0.76587424     1.08549392
C      1.40262976    -1.94552383     0.41829587
O      2.06886470    -2.78847630     0.96604500
C      1.13950452    -1.79591218    -1.04552977
C      0.46046472    -0.66650005    -1.27854223
H      0.80554384     2.06877125    -0.32387378
H     -0.92961404     1.82515477    -0.58389433
H     -0.28522188     1.87019203     1.06689399
H      1.02951173    -0.39366438     2.04938033
H      1.45817736    -2.53454896    -1.76947938
H      0.13513718    -0.30271892    -2.24680282
      14
Molecule      10999 -1482.19932863   OC12CC1C(=O)C=C2
O     -0.06837658     1.42457270     0.04996815
C     -0.02665171     0.03459697     0.04859252
C     -0.38871171    -0.75307215    -1.19186742
C     -1.28852156    -0.77376109     0.04549930
C     -1.06432046    -1.92203855     1.01002268
O     -1.86778858    -2.76617545     1.32746642
C      0.34290426    -1.78935586     1.49712909
C      0.90125003    -0.68391990     0.98847781
H      0.64116905     1.75021800    -0.51453470
H     -0.77447645    -0.18403213    -2.03218793
H      0.18530285    -1.63710380    -1.44835414
H     -2.26724469    -0.31919449    -0.02759393
H      0.80026571    -2.51671308     2.15472133
H      1.90971668    -0.32971924     1.17438201
      17
Molecule      11000 -1681.04766672   CC12CC1C(=N)OC2
C      0.02701192     1.52031345     0.06684602
C      0.05277682     0.01359409     0.01335109
C     -0.86470714    -0.82126036     0.85644469
C      0.63539058    -0.86498252     1.10267674
C      1.34206453    -1.97373118     0.41595049
N      2.09308415    -2.83301205     0.95630613
O      1.04762719    -1.93079980    -0.92729217
C      0.48511740    -0.65808036    -1.28354152
H      0.99819826     1.94571720    -0.20958681
H     -0.72486566     1.92796470    -0.61892160
H     -0.22076117     1.87268109     1.07229002
H     -1.45499803    -0.30616737     1.60644601
H     -1.34089207    -1.69707367     0.42658938
H      1.04437608    -0.48936394     2.03044138
H      2.48090156    -3.45946301     0.24875069
H     -0.33969906    -0.83879563    -1.98091255
H      1.25100009    -0.06041686    -1.79538307
      18
Molecule      11001 -1804.87787530   CC12CC1C(=O)CC2
C     -0.04487659     1.51668217    -0.00964989
C      0.02227372     0.00921728     0.00553964
C     -0.77444481    -0.77029604     0.99919900
C      0.75106467    -0.75944529     1.10535454
C      1.44520535    -1.91820618     0.47072506
O      2.33738517    -2.57047070     0.95445375
C      0.87645934    -2.09196598    -0.94857529
C      0.29841966    -0.71225387    -1.32069497
H      0.87891020     1.95077888    -0.40813569
H     -0.87355069     1.86374249    -0.63829289
H     -0.20108814     1.91995690     0.99569172
H     -1.29343199    -0.21409145     1.77249041
H     -1.27195667    -1.68898623     0.70525367
H      1.21214082    -0.28477459     1.96259725
H      1.65928171    -2.44358013    -1.62278164
H      0.10629785    -2.87219180    -0.92447474
H     -0.60009159    -0.77636632    -1.94383687
H      1.04136416    -0.13818579    -1.88635240
      16
Molecule      11002 -1612.25819620   CC12CC1C(=O)CO2
C     -0.03637447     1.49117997    -0.08388562
C     -0.00053466    -0.00202182     0.06115098
C     -0.79704612    -0.75007816     1.07474637
C      0.74243426    -0.76058330     1.14221241
C      1.39237667    -1.90338610     0.44453687
O      2.22019631    -2.66718146     0.87176859
C      0.85105923    -1.89149531    -0.99533735
O      0.17639907    -0.65768944    -1.18293317
H      0.89700502     1.85938802    -0.51956266
H     -0.86008631     1.78545390    -0.74214912
H     -0.18558226     1.97078681     0.88695810
H     -1.28503343    -0.18556740     1.86150355
H     -1.31147909    -1.65928955     0.78237745
H      1.24219376    -0.30392232     1.98643607
H      1.67587189    -1.97545219    -1.71030832
H      0.17955100    -2.74817646    -1.15204698
      17
Molecule      11003 -1696.97824961   CC12CC1C(=O)NC2
C     -0.04212283     1.51779177     0.00795494
C      0.05056219     0.01238948     0.00754682
C     -0.80888896    -0.81262510     0.92089801
C      0.69684890    -0.78863731     1.12203232
C      1.43531278    -1.93139650     0.47851436
O      2.16849233    -2.73730845     1.00787022
N      1.11131044    -1.89499860    -0.86018422
C      0.45072265    -0.67914019    -1.30086482
H      0.90049907     1.97591674    -0.31191903
H     -0.83010148     1.86600306    -0.67044029
H     -0.27726958     1.89635965     1.00709478
H     -1.40082477    -0.27718866     1.65585325
H     -1.26301559    -1.72758478     0.55324995
H      1.11923031    -0.35095868     2.01694978
H      1.53965485    -2.54866661    -1.49548782
H     -0.41907924    -0.89634253    -1.93413301
H      1.13081043    -0.03525649    -1.87777137
      16
Molecule      11004 -1630.41392766   CC12CC1C(=O)OC2
C     -0.05441210     1.51423838    -0.01292688
C      0.02916731     0.00899896     0.01677931
C     -0.79676279    -0.80873338     0.96125841
C      0.71846087    -0.78242383     1.10644140
C      1.41355056    -1.92256707     0.43717371
O      2.15810812    -2.73279426     0.90596668
O      1.06308473    -1.93736813    -0.88949193
C      0.40094670    -0.72259710    -1.26927034
H      0.88101882     1.95788819    -0.37104529
H     -0.86046712     1.85089640    -0.67502200
H     -0.25845398     1.91580759     0.98381957
H     -1.35204461    -0.27604245     1.72555244
H     -1.26652098    -1.72410608     0.61456075
H      1.17465866    -0.35270239     1.98787403
H     -0.46604534    -0.98588943    -1.88374651
H      1.09172081    -0.12449869    -1.87635628
      17
Molecule      11005 -1681.09159238   CC12CCC(=O)C1N2
C     -0.00757234     1.51319391    -0.03220402
C     -0.03351681     0.00914015     0.05710362
C     -1.28992384    -0.74107842    -0.39494027
C     -1.20476402    -2.13863513     0.25366755
C     -0.22706703    -1.97571067     1.43266402
O     -0.18549011    -2.67399801     2.41460435
C      0.60820221    -0.75878770     1.17841976
N      1.23321616    -0.67694412    -0.16594029
H      0.95500998     1.90131254     0.30846523
H     -0.15439519     1.83858145    -1.06853320
H     -0.80353398     1.95570054     0.57574150
H     -2.17588685    -0.20819419    -0.03327924
H     -1.36175959    -0.77390278    -1.48775326
H     -2.16164878    -2.50681571     0.62805115
H     -0.82747326    -2.90510206    -0.43317664
H      1.16754960    -0.31533003     1.99447854
H      1.11659430    -1.54872057    -0.67900316
      16
Molecule      11006 -1617.96790486   CC12CCC(=O)C1O2
C      0.02939102     1.50893000    -0.05001287
C     -0.07242074     0.01676965     0.09755383
C     -1.31648791    -0.73363901    -0.37507080
C     -1.17492288    -2.15441609     0.21564517
C     -0.24416324    -1.99209225     1.42492164
O     -0.21844734    -2.67652540     2.41514805
C      0.57833637    -0.75327933     1.18141362
O      1.11509300    -0.73799312    -0.15877546
H      0.98655615     1.87024651     0.33312409
H     -0.04644090     1.79377645    -1.10519262
H     -0.77998351     2.00846929     0.49186793
H     -2.21041062    -0.23636788     0.01757933
H     -1.38958222    -0.72665252    -1.46693759
H     -2.11872811    -2.60661015     0.52417356
H     -0.69608622    -2.83440591    -0.49601807
H      1.19748671    -0.32397367     1.96275850
      16
Molecule      11007 -1555.79552169   CC12CN1C(=N)OC2
C     -0.06726995     1.49894653     0.02082948
C     -0.00723358    -0.00586449     0.02514720
C      0.38515852    -0.78159824     1.22372113
N      1.31812079    -0.65921680     0.06806112
C      1.22878568    -1.79716742    -0.78078193
N      2.19009496    -2.57738227    -1.00509626
O     -0.03483863    -1.92725591    -1.31406880
C     -0.82047418    -0.77322202    -1.00958495
H      0.64702262     1.91373297     0.73570332
H      0.17154495     1.89689263    -0.97092892
H     -1.06905388     1.84677195     0.29616128
H      0.72335572    -0.26437015     2.11575227
H     -0.07248515    -1.75234737     1.39546296
H      1.89992374    -3.31098243    -1.65148359
H     -1.80173917    -1.10069330    -0.65203368
H     -0.95793858    -0.17448511    -1.91863201
      17
Molecule      11008 -1682.93458769   CC12CN1C(=O)CC2
C      0.01137147     1.52714204    -0.04989654
C     -0.01052984     0.01975109    -0.00070150
C      1.22735910    -0.75928072    -0.21537646
N      0.65751546    -0.61964689     1.15957925
C     -0.09901090    -1.79013431     1.51374290
O      0.18728948    -2.50930764     2.42764561
C     -1.29774334    -1.96444574     0.56525789
C     -1.34208583    -0.68592172    -0.28357840
H      0.99207893     1.91520301     0.23593525
H     -0.21785393     1.88037840    -1.06156583
H     -0.73464759     1.94867059     0.63208653
H      1.16553031    -1.73636153    -0.68922061
H      2.17864649    -0.25351167    -0.34923378
H     -1.12790539    -2.87075836    -0.02523258
H     -2.20384050    -2.14140896     1.14829425
H     -2.16046334    -0.03457658     0.03881461
H     -1.48602891    -0.87787475    -1.35080757
      16
Molecule      11009 -1573.86402934   CC12CN1C(=O)NC2
C     -0.02842904     1.52009278     0.00456414
C      0.00356301     0.01375169     0.00705473
C      0.66912900    -0.75149546    -1.07337458
N      1.29969019    -0.65123987     0.26984452
C      1.01186792    -1.83055765     1.05770529
O      1.83108798    -2.62975346     1.42867581
N     -0.34081228    -1.86806084     1.29922831
C     -1.07634787    -0.72558220     0.80591549
H      0.83711388     1.92292608    -0.52656694
H     -0.93584375     1.88719979    -0.48815476
H     -0.01392714     1.91268954     1.02676455
H      0.26262628    -1.71707874    -1.36371628
H      1.20255283    -0.22210421    -1.85703254
H     -0.73247574    -2.58512186     1.88648048
H     -1.44586704    -0.08704235     1.62034089
H     -1.93670213    -1.01579827     0.18990451
      15
Molecule      11010 -1506.62199717   CC12CN1C(=O)OC2
C     -0.03629460     1.51825518     0.01277794
C      0.00923912     0.01311719    -0.01329421
C      0.67900241    -0.73885705    -1.09761277
N      1.29615451    -0.65726847     0.25951314
C      0.98770024    -1.83428092     1.01639787
O      1.76604385    -2.64982121     1.39802145
O     -0.35663766    -1.91698878     1.26802009
C     -1.03969151    -0.76234520     0.77760521
H      0.82956091     1.93904204    -0.50355601
H     -0.94221095     1.88493262    -0.48222377
H     -0.03526656     1.89081244     1.04226291
H      0.27294315    -1.69909358    -1.40545142
H      1.23399366    -0.20587249    -1.86272183
H     -1.40215813    -0.17361717     1.62804631
H     -1.89787795    -1.08623462     0.18099778
      16
Molecule      11011 -1572.94786551   CC12CNC(=O)C1N2
C      0.01259355     1.51825506    -0.03390266
C     -0.04114429     0.01829775     0.08440973
C     -1.36204779    -0.69649822    -0.21831626
N     -1.24734793    -1.94495970     0.51548153
C     -0.22917592    -1.97427519     1.44516511
O     -0.08281032    -2.80072991     2.31713723
C      0.65166188    -0.78709823     1.13538548
N      1.17494657    -0.72138967    -0.24827981
H      1.01336670     1.87921221     0.21288780
H     -0.21549737     1.83659434    -1.05770833
H     -0.70972745     1.99358386     0.63779541
H     -2.20918270    -0.09109446     0.13320142
H     -1.49641307    -0.86525633    -1.29498312
H     -1.98078595    -2.63440951     0.54977285
H      1.28726025    -0.38964437     1.91731102
H      0.96445366    -1.58656299    -0.74364860
      15
Molecule      11012 -1508.64885275   CC12CNC(=O)C1O2
C      0.03524006     1.51730547    -0.04950842
C     -0.07061300     0.02916046     0.12238200
C     -1.36753651    -0.70089180    -0.23200667
N     -1.30028389    -1.90751728     0.57416971
C     -0.23131180    -1.99854800     1.42881428
O     -0.02378329    -2.87232643     2.24008371
C      0.61822046    -0.77393033     1.14429250
O      1.07538087    -0.75350072    -0.22349908
H      1.02690728     1.86206661     0.25171060
H     -0.11876632     1.79732576    -1.09748246
H     -0.71708936     2.03564645     0.55327956
H     -2.24107162    -0.08791440     0.02689693
H     -1.40801628    -0.92222843    -1.30561103
H     -1.95346031    -2.66934616     0.48965468
H      1.30191342    -0.39179414     1.89442136
      16
Molecule      11013 -1557.40320095   CC12COC(=N)C1N2
C      0.01563944     1.50248048    -0.05712771
C     -0.02519422     0.00299949     0.06786835
C     -1.30496181    -0.74227539    -0.28272446
O     -1.24067271    -2.00472709     0.40050020
C     -0.29576415    -1.95780513     1.40215958
N     -0.21007044    -2.78346841     2.35240282
C      0.60036098    -0.79626147     1.16323822
N      1.20881583    -0.73639405    -0.18504985
H      0.99264522     1.87895814     0.25316465
H     -0.14737796     1.81133635    -1.09589865
H     -0.75638828     1.97106241     0.56177166
H     -2.18862918    -0.18960536     0.06037337
H     -1.41172427    -0.94118055    -1.35484950
H     -0.96869916    -3.46606205     2.30413167
H      1.18270911    -0.39740051     1.98369359
H      1.03428971    -1.60243319    -0.69283497
      15
Molecule      11014 -1493.09226550   CC12COC(=N)C1O2
C      0.04240230     1.50042359    -0.06267855
C     -0.05392412     0.01126961     0.10149198
C     -1.30513162    -0.74792450    -0.31018657
O     -1.27391788    -1.99345373     0.40716558
C     -0.30298851    -1.98503763     1.37368390
N     -0.17663528    -2.83779664     2.29451087
C      0.56804463    -0.79486503     1.16232123
O      1.11316974    -0.76836244    -0.17319475
H      1.00588409     1.85902291     0.30609621
H     -0.04199312     1.77870453    -1.11874695
H     -0.75718810     2.00716364     0.48667042
H     -2.21464524    -0.19976468    -0.03649624
H     -1.32515351    -0.96759353    -1.38196211
H     -0.91993852    -3.53726292     2.24273200
H      1.19781405    -0.41949033     1.95993946
      15
Molecule      11015 -1505.81878505   CC12COC(=O)C1N2
C      0.00080834     1.51399710    -0.05285276
C     -0.02361925     0.01429229     0.07119654
C     -1.30224820    -0.74536819    -0.25818632
O     -1.23229759    -1.99556596     0.44348037
C     -0.25130973    -1.96561576     1.40545223
O     -0.16893673    -2.79697164     2.26021581
C      0.62762736    -0.77751463     1.15461267
N      1.21052081    -0.71311202    -0.20501661
H      0.98230311     1.89919177     0.23139069
H     -0.19304736     1.82064541    -1.08683131
H     -0.75909454     1.97443305     0.58649612
H     -2.18862620    -0.19765745     0.08256409
H     -1.41122182    -0.95749954    -1.32728205
H      1.22381610    -0.38178562     1.96712110
H      1.03812455    -1.57978021    -0.71286509
      14
Molecule      11016 -1440.78684122   CC12COC(=O)C1O2
C      0.02566981     1.51535229    -0.06292266
C     -0.05564466     0.02708890     0.11291236
C     -1.30890077    -0.74692148    -0.26592848
O     -1.26217740    -1.98048327     0.46910551
C     -0.25880298    -1.98349335     1.39497078
O     -0.14397016    -2.83318779     2.22721331
C      0.59805318    -0.76546683     1.16235176
O      1.11050273    -0.74631168    -0.18430785
H      0.99847999     1.88259569     0.27107162
H     -0.09636230     1.78551257    -1.11731846
H     -0.75875705     2.01971263     0.50974170
H     -2.21901976    -0.20565999     0.01541372
H     -1.34230630    -0.98107856    -1.33390271
H      1.24414452    -0.38665093     1.94582582
      15
Molecule      11017 -1491.90062502   OC12CC1C(=N)OC2
O     -0.24252647     1.38937797     0.09265608
C     -0.09540579     0.00926678     0.04806699
C     -0.36158412    -0.77204824    -1.19934753
C     -1.29322451    -0.90357507     0.00473554
C     -0.99181799    -2.02850537     0.92385196
N     -1.78748781    -2.94137341     1.27826149
O      0.31767297    -1.93192718     1.34156528
C      0.85540495    -0.63411736     1.05030045
H      0.40543962     1.78337278    -0.50106626
H     -0.77641760    -0.22014717    -2.03547465
H      0.28060631    -1.60642406    -1.46362052
H     -2.30893091    -0.54383976    -0.07409139
H     -1.33568419    -3.56565916     1.94889022
H      1.87649002    -0.76845582     0.67791610
H      0.88261639    -0.02840733     1.96411179
      16
Molecule      11018 -1616.69406063   OC12CC1C(=O)CC2
O     -0.14113148     1.39097023     0.05876928
C     -0.06898377     0.00111945     0.02353239
C     -0.54169472    -0.73664278    -1.18415555
C     -1.35475920    -0.79413519     0.11875160
C     -1.08994238    -1.97244134     0.99819465
O     -1.91679180    -2.67944730     1.51774000
C      0.43354406    -2.09065450     1.18686870
C      0.98880994    -0.68227934     0.89179287
H      0.54708678     1.74263321    -0.51673570
H     -1.00053486    -0.13921638    -1.96389568
H     -0.02560774    -1.62610865    -1.53138053
H     -2.33185706    -0.32968204     0.13125796
H      0.65777759    -2.45802028     2.18975771
H      0.81592423    -2.83823146     0.48147638
H      1.97455575    -0.69884162     0.41402499
H      1.07869187    -0.10468123     1.81736858
      15
Molecule      11019 -1508.25163926   OC12CC1C(=O)NC2
O     -0.16018361     1.39454485     0.04983057
C     -0.08223912     0.00655161     0.04503011
C     -0.42013637    -0.77854886    -1.18421292
C     -1.33228609    -0.83474650     0.03844632
C     -1.08751626    -1.98982541     0.97372462
O     -1.87216915    -2.84093985     1.32746226
N      0.23286415    -1.90089410     1.36260256
C      0.88573909    -0.64455660     1.03811058
H      0.50672547     1.73773127    -0.55461054
H     -0.80856762    -0.20905697    -2.02171603
H      0.16118811    -1.65684865    -1.44724065
H     -2.32815387    -0.41874267    -0.02316359
H      0.58782836    -2.53740724     2.05821190
H      1.88413069    -0.80400780     0.61106325
H      0.98555521     0.01193346     1.91301325
      14
Molecule      11020 -1441.13448147   OC12CC1C(=O)OC2
O     -0.11979488     1.39129002     0.07411277
C     -0.06932898     0.00523677     0.02744270
C     -0.47687028    -0.75859916    -1.19009560
C     -1.32339512    -0.82302907     0.08204580
C     -1.02781234    -1.98251423     0.97785365
O     -1.76163086    -2.84210469     1.36677948
O      0.29931808    -1.94576105     1.32904610
C      0.90869476    -0.70085712     0.96143105
H      0.51117094     1.74191391    -0.56363527
H     -0.91999838    -0.18390656    -1.99575652
H      0.08556925    -1.63499941    -1.49691571
H     -2.32155412    -0.40893509     0.07556187
H      1.87956155    -0.91919326     0.50503181
H      1.06097361    -0.09191018     1.85946730
      16
Molecule      11021 -1559.06547353   CC12CN=C(N)C1O2
C      0.04718691     1.50690981    -0.04288711
C     -0.06323725     0.01895230     0.13052351
C     -1.34968744    -0.74718487    -0.18737273
N     -1.33873697    -1.97569548     0.61657779
C     -0.30489625    -1.95762671     1.37393429
N     -0.05078369    -2.88445328     2.35629055
C      0.61112463    -0.78472722     1.16392245
O      1.10402830    -0.75769706    -0.19027156
H      1.03024377     1.86127795     0.27681169
H     -0.08623951     1.78211562    -1.09490279
H     -0.72203350     2.02439883     0.53926499
H     -2.23469504    -0.14550847     0.05948180
H     -1.41333766    -0.99289011    -1.25420372
H     -0.64039945    -3.70429980     2.31057718
H      0.92012370    -3.09140336     2.53622311
H      1.27917226    -0.39971457     1.92983876
      20
Molecule      11022 -1973.06484571   CC1=CCC2(C)CC12
C      0.00842232     1.50214141     0.08166914
C     -0.00707641     0.00771565     0.00533079
C      0.00967427    -0.75293566    -1.09553061
C     -0.04099054    -2.23189296    -0.78306770
C      0.00219040    -2.29061228     0.75014263
C     -0.76679928    -3.38684430     1.44788178
C      1.23348982    -1.71562963     1.40418357
C     -0.00257842    -0.84781332     1.23368523
H      0.88932955     1.86368143     0.62724756
H      0.01081745     1.95686571    -0.91272451
H     -0.86815680     1.87912095     0.62426625
H      0.06928156    -0.37220523    -2.10978203
H     -0.96393169    -2.69129210    -1.16691062
H      0.78795060    -2.78756635    -1.24172282
H     -0.35711329    -4.37555967     1.20750230
H     -0.72806951    -3.27120695     2.53590530
H     -1.82152656    -3.38508118     1.14860943
H      1.46335642    -2.06884121     2.40515445
H      2.10145858    -1.47995718     0.79570830
H     -0.54870027    -0.53453452     2.11867110
      19
Molecule      11023 -1848.44209267   CC1=CCC2(C)NC12
C      0.01993959     1.50833274     0.08769790
C     -0.02092551     0.01618150     0.00044202
C     -0.01144838    -0.74642153    -1.09834659
C     -0.05494204    -2.22744163    -0.78924913
C     -0.04466607    -2.27288017     0.74291198
C     -0.74615336    -3.39655758     1.46009827
N      1.20294079    -1.70732299     1.30796244
C     -0.02796967    -0.86119336     1.21428522
H      0.92351712     1.84857944     0.60922340
H      0.00495257     1.96958978    -0.90356960
H     -0.83467552     1.89865800     0.65539088
H      0.05348357    -0.36704014    -2.11290332
H     -0.95858874    -2.70334371    -1.19540977
H      0.80403183    -2.76444393    -1.20968447
H     -0.24305447    -4.35462136     1.28209130
H     -0.76568911    -3.22531075     2.54188515
H     -1.78183920    -3.49899538     1.11801539
H      1.28737495    -2.04065630     2.26870762
H     -0.50790288    -0.54386090     2.13591958
      18
Molecule      11024 -1787.53602361   CC1=CCC2(C)OC12
C      0.04186066     1.51136393     0.08627090
C     -0.01208471     0.01999651    -0.00691920
C     -0.01138725    -0.74292003    -1.10633170
C     -0.08155146    -2.22255263    -0.79616507
C     -0.07335477    -2.26603822     0.73507657
C     -0.69426206    -3.41757099     1.47661718
O      1.13094141    -1.72589183     1.29752491
C     -0.03347854    -0.86769544     1.20135519
H      0.94510095     1.84367617     0.61307267
H      0.03491379     1.97523704    -0.90375614
H     -0.81242473     1.90657490     0.65067690
H      0.06622896    -0.36545920    -2.12071842
H     -0.99183670    -2.68472567    -1.20134930
H      0.76794366    -2.77829831    -1.21227030
H     -0.16800756    -4.35221258     1.25159161
H     -0.64145176    -3.25188597     2.55555130
H     -1.74346325    -3.54732394     1.19081020
H     -0.43536528    -0.53532667     2.15572631
      18
Molecule      11025 -1785.26130178   CC1=CCC2(O)CC12
C     -0.00753704     1.48823154     0.08281100
C     -0.01059359    -0.00571787     0.00218382
C      0.01867822    -0.76291261    -1.10177292
C     -0.02414210    -2.24360670    -0.79604832
C      0.01587074    -2.29217320     0.73442827
O     -0.75133389    -3.25972492     1.38665384
C      1.22669770    -1.72915044     1.42950386
C     -0.01765615    -0.86615920     1.22751868
H      0.86244789     1.85455669     0.64236254
H      0.00653255     1.94471821    -0.91064758
H     -0.89510008     1.85652712     0.61300967
H      0.07194957    -0.37767327    -2.11444907
H     -0.95363564    -2.70840591    -1.15242572
H      0.80439480    -2.79606480    -1.25853299
H     -0.24893013    -4.08162623     1.39410013
H      1.39865964    -2.09322659     2.43743609
H      2.11861959    -1.49044298     0.85813630
H     -0.59025602    -0.58336738     2.10429514
      18
Molecule      11026 -1781.78678185   CC12CC1C(O)C=C2
C     -0.04085291     1.53613123     0.04715738
C      0.04506487     0.02949989    -0.00056137
C     -0.82864574    -0.83666850     0.88872727
C      0.67463943    -0.82273050     1.08088441
C      1.49633040    -1.92837882     0.41193210
O      1.24220368    -3.24627306     0.88354327
C      1.19088879    -1.73010208    -1.06607757
C      0.42515032    -0.66025220    -1.27978662
H      0.90476106     1.99876079    -0.25685131
H     -0.82424467     1.90966628    -0.62296323
H     -0.27652751     1.88566562     1.05698782
H     -1.41542014    -0.34147985     1.65661629
H     -1.31272027    -1.70139669     0.44409348
H      1.05433341    -0.37424539     1.99139518
H      2.56509142    -1.78026491     0.61180825
H      0.29233777    -3.39488738     0.81503117
H      1.54767499    -2.42682111    -1.81591400
H      0.07053428    -0.31524064    -2.24612192
      17
Molecule      11027 -1658.89407242   CC12NC1C(O)C=C2
C     -0.12057703     1.50590118     0.05119752
C      0.11179060     0.01987102    -0.01081559
N     -0.70459374    -0.90331545     0.84427616
C      0.76141562    -0.78297713     1.04983181
C      1.49656110    -1.96201512     0.40034717
O      1.00340287    -3.21887903     0.83326611
C      1.25004047    -1.71935309    -1.08521256
C      0.48401403    -0.65133351    -1.30397523
H      0.73549880     2.05220294    -0.35880408
H     -1.00571552     1.79131848    -0.52887928
H     -0.27137766     1.84074088     1.08263649
H     -1.17658945    -0.35625674     1.56350988
H      1.12676975    -0.34665956     1.97298567
H      2.56402665    -1.95851621     0.64864950
H      0.04028517    -3.12746707     0.79750454
H      1.60338600    -2.41813410    -1.83472550
H      0.12800971    -0.30307236    -2.26743875
      16
Molecule      11028 -1596.65329072   CC12OC1C(O)C=C2
C     -0.16508765     1.48740270     0.06785715
C      0.14933048     0.02204847    -0.01355716
O     -0.65489359    -0.85629248     0.83466533
C      0.76504448    -0.78950057     1.04177171
C      1.48031878    -1.98183787     0.39490411
O      0.96451783    -3.22780643     0.83285020
C      1.24082509    -1.73870744    -1.09162708
C      0.50699046    -0.64811897    -1.31242692
H      0.67020319     2.08264080    -0.31583825
H     -1.05031549     1.72669899    -0.53154031
H     -0.36301805     1.78161054     1.10104582
H      1.08274886    -0.39765423     2.00419913
H      2.54716870    -1.99247067     0.64496282
H      0.00358892    -3.13917672     0.77375134
H      1.57388949    -2.45101168    -1.83772144
H      0.16758727    -0.28242507    -2.27488128
      20
Molecule      11029 -1968.72687275   CC1C=CC2(C)CC12
C     -0.16352073     1.58992201     0.02893895
C      0.03123982     0.06615374     0.01284862
C      0.81749747    -0.45046335    -1.18017669
C      1.81131992    -1.26469684    -0.82160217
C      1.91526228    -1.41103321     0.66605291
C      2.28208082    -2.74618722     1.26920065
C      2.27355139    -0.11210077     1.36574226
C      0.82137001    -0.49841066     1.19924546
H      0.79784364     2.11194760     0.05685174
H     -0.70287107     1.92654096    -0.86300242
H     -0.74156761     1.89986898     0.90545388
H     -0.97044756    -0.39061929     0.00531848
H      0.58484058    -0.15131425    -2.19699177
H      2.49864922    -1.75912051    -1.50077386
H      3.29780213    -3.04588542     0.98400137
H      2.24622353    -2.70770564     2.36249726
H      1.59823153    -3.53618918     0.93846637
H      2.67810498    -0.18262933     2.37133954
H      2.68707942     0.69487974     0.77006952
H      0.27665566    -0.76806149     2.09766787
      19
Molecule      11030 -1844.53396370   CC1C=CC2(C)NC12
C     -0.06937086     1.59107112     0.05281527
C      0.01483002     0.05808169     0.00935387
C      0.77710321    -0.48050560    -1.19122815
C      1.77098987    -1.29988253    -0.84698215
C      1.86742386    -1.43150755     0.64449060
C      2.34154743    -2.71113380     1.28165223
N      2.20107680    -0.11451574     1.26879070
C      0.78817238    -0.55729285     1.17829681
H      0.93350468     2.01768909     0.13216167
H     -0.54740004     1.98551823    -0.84983741
H     -0.65647967     1.92544814     0.91458373
H     -1.00877329    -0.34550575     0.00645826
H      0.53644090    -0.17678742    -2.20486438
H      2.45298752    -1.79623953    -1.52825416
H      3.40134671    -2.89142067     1.06634994
H      2.22198098    -2.67790768     2.36976471
H      1.77588255    -3.57114139     0.90706177
H      2.51953698    -0.28230245     2.22301605
H      0.26595659    -0.79840303     2.09917254
      18
Molecule      11031 -1783.89646869   CC1C=CC2(C)OC12
C     -0.02683693     1.59768342     0.06207517
C      0.01278365     0.06310225     0.00365441
C      0.76387542    -0.48314735    -1.20020011
C      1.74490460    -1.31986785    -0.85812727
C      1.83190954    -1.44896763     0.63462929
C      2.39345660    -2.67201860     1.30109565
O      2.14500930    -0.17524058     1.26525485
C      0.77304075    -0.57397302     1.16849983
H      0.98854780     1.99348861     0.14543854
H     -0.48977516     2.01457960    -0.83792548
H     -0.60357234     1.94248973     0.92623967
H     -1.01913302    -0.31725021     0.00261806
H      0.53102126    -0.16552293    -2.21134098
H      2.41839248    -1.83009959    -1.53689180
H      3.45230230    -2.79957859     1.04959778
H      2.31112252    -2.58917195     2.38746247
H      1.86103663    -3.57164206     0.97429584
H      0.27501851    -0.75434674     2.11881804
      18
Molecule      11032 -1780.37739559   CC1C=CC2(O)CC12
C     -0.14320824     1.57843540     0.04222583
C      0.02954984     0.05244531     0.00677845
C      0.81054614    -0.45430727    -1.19535822
C      1.80698647    -1.27092223    -0.85134523
C      1.90592534    -1.41810907     0.63666072
O      2.17071759    -2.67030969     1.19274055
C      2.26859891    -0.15177916     1.38033715
C      0.81055287    -0.53485755     1.18593056
H      0.82510930     2.08688373     0.08054391
H     -0.67335204     1.93320037    -0.84804926
H     -0.72064502     1.88495965     0.92005892
H     -0.97713219    -0.39148258    -0.00960493
H      0.57276868    -0.14153071    -2.20679747
H      2.49402208    -1.76485466    -1.52999195
H      3.12630765    -2.78121919     1.23615336
H      2.64498844    -0.27647089     2.39114005
H      2.69830731     0.67648969     0.82655193
H      0.27227938    -0.84551280     2.07330281
      16
Molecule      11033 -1591.63886256   OC1C=CC2(O)CC12
O     -0.08508794     1.45740977    -0.04437900
C      0.00684662     0.03226546    -0.00333425
C      0.66616228    -0.48645738     1.26966325
C     -0.13900792    -1.29275918     1.95887338
C     -1.47537222    -1.43168781     1.28990663
O     -2.10077029    -2.67723870     1.24839878
C     -2.28490457    -0.15625470     1.20711136
C     -1.39007321    -0.57363302     0.05458987
H      0.81094052     1.80948808    -0.04681038
H      0.54290246    -0.32580105    -0.89695802
H      1.65995494    -0.17091601     1.57080486
H      0.09103541    -1.77841540     2.90139321
H     -2.63565981    -2.76911527     2.04376739
H     -3.35001920    -0.27212435     1.03223124
H     -1.99760871     0.69644651     1.81117661
H     -1.86925720    -0.89486422    -0.86100277
      20
Molecule      11034 -1917.21713048   CC12CC1C(O)CC2
C     -0.13772688     1.54503051     0.18747383
C      0.06040441     0.06499141    -0.03504638
C     -0.88332747    -0.92425142     0.60481578
C      0.56857040    -0.86861303     1.04135227
C      1.51897211    -1.87552050     0.41292063
O      1.47277719    -3.18069046     0.96765864
C      1.19659755    -1.81891960    -1.10183458
C      0.69047023    -0.38542268    -1.35581014
H      0.80620260     2.09237472     0.07883305
H     -0.84679303     1.96298686    -0.53727111
H     -0.52999095     1.75036282     1.18860936
H     -1.61355853    -0.52690166     1.30187378
H     -1.24797351    -1.77161494     0.03107921
H      0.78756154    -0.51106857     2.04198651
H      2.54960466    -1.54278973     0.58488522
H      0.54637058    -3.44507056     0.99482807
H      2.05943273    -2.08617363    -1.71615279
H      0.41639982    -2.55639223    -1.32282852
H     -0.00465222    -0.32443855    -2.20139975
H      1.53151072     0.28029803    -1.58787610
      18
Molecule      11035 -1724.92563883   CC12CC1C(O)CO2
C      0.03370727     1.59430156     0.18604422
C      0.12166337     0.10417204     0.02719363
C     -0.89668606    -0.84099303     0.60890158
C      0.54817332    -0.87026520     1.09085841
C      1.45483382    -1.86843049     0.40896747
O      1.13420067    -3.20241758     0.77670114
C      1.20225234    -1.58581421    -1.09887193
O      0.70777523    -0.26000929    -1.20863058
H      1.02573891     2.05056636     0.10891993
H     -0.60062452     2.02685252    -0.59460403
H     -0.39631585     1.85353189     1.15717307
H     -1.62902640    -0.42379438     1.29155773
H     -1.26171917    -1.67177675     0.01595189
H      0.78227324    -0.55619224     2.10102354
H      2.49820872    -1.64280090     0.67436678
H      1.79885104    -3.78606223     0.39701737
H      2.10224821    -1.66287030    -1.71721124
H      0.46949166    -2.32105245    -1.46190250
      19
Molecule      11036 -1794.05270945   CC12CCC(O)C1N2
C      0.01263921     1.48460736    -0.03999922
C     -0.03015689    -0.01875695     0.06197785
C     -1.30991127    -0.74770806    -0.34470064
C     -1.15926546    -2.17201464     0.22819755
C     -0.22413895    -2.02399248     1.45564826
O      0.60721767    -3.15428796     1.68191256
C      0.62338623    -0.80599129     1.14721958
N      1.23946105    -0.72005653    -0.18548350
H      0.97788020     1.86453772     0.30289969
H     -0.12472108     1.80806508    -1.07847106
H     -0.78058218     1.94353293     0.56094136
H     -2.16844140    -0.23542956     0.10655133
H     -1.47264074    -0.74066004    -1.42899744
H     -2.11948659    -2.62684606     0.48671751
H     -0.67571940    -2.84199972    -0.49035340
H     -0.81932411    -1.80593923     2.35779437
H      0.04245910    -3.89877921     1.91224211
H      1.19069601    -0.35083247     1.95392152
H      1.11449320    -1.58787749    -0.70080610
      18
Molecule      11037 -1734.53720137   CC12CCC(O)C1O2
C      0.08953370     1.45114483    -0.12840537
C     -0.07797282    -0.02639820     0.09191131
C     -1.36333963    -0.73550218    -0.31831054
C     -1.21975772    -2.15653424     0.26569388
C     -0.28101596    -2.02228248     1.49600651
O      0.49352412    -3.17729334     1.75989488
C      0.54356275    -0.78704834     1.18217403
O      1.09174595    -0.83889412    -0.15088638
H      1.05628443     1.79156770     0.25033280
H      0.03860962     1.68941863    -1.19658089
H     -0.70404518     2.01137809     0.37727634
H     -2.21423120    -0.20353077     0.12469516
H     -1.51033134    -0.73358266    -1.40358566
H     -2.17689089    -2.61238627     0.52712891
H     -0.73272731    -2.81226384    -0.46101625
H     -0.85805773    -1.84557537     2.41178088
H      1.08930114    -3.28594169     1.00881647
H      1.18723618    -0.33994183     1.93611917
      22
Molecule      11038 -2103.47449107   CC1CCC2(C)CC12
C     -0.02045129     1.57772369     0.00699488
C      0.04591739     0.04920743     0.02773412
C      0.77648458    -0.56410037    -1.19300255
C      1.28875577    -1.94007238    -0.71685739
C      1.52625305    -1.78850687     0.78512924
C      1.61019096    -3.04264755     1.62174499
C      2.28714808    -0.55208391     1.20670175
C      0.77360513    -0.55120973     1.22658434
H      0.98508803     2.01276028     0.02329683
H     -0.52848738     1.94092254    -0.89327263
H     -0.56446564     1.96591164     0.87472550
H     -0.98236935    -0.33964767     0.04533740
H      0.12756877    -0.63649819    -2.07038904
H      1.61656230     0.07799115    -1.48149686
H      0.52046762    -2.70849656    -0.87442632
H      2.18159160    -2.26769416    -1.26246874
H      2.47993495    -3.65063819     1.34413434
H      1.70134779    -2.80692057     2.68705120
H      0.71773060    -3.66725276     1.49294096
H      2.78875706    -0.59127827     2.16825449
H      2.81646968     0.03861060     0.46545928
H      0.28122261    -0.51820110     2.19404390
      20
Molecule      11039 -1921.38944093   CC1CCC2(C)OC12
C      0.07370474     1.58097433     0.03433806
C      0.03088886     0.05197701     0.01027233
C      0.76549002    -0.57797531    -1.20323856
C      1.24703257    -1.96902944    -0.73414398
C      1.43444959    -1.81433446     0.76909030
C      1.71298989    -3.00915971     1.63851309
O      2.14606276    -0.60483854     1.10703536
C      0.71039075    -0.61014158     1.19704799
H      1.10889162     1.93041128     0.10414000
H     -0.36666383     2.00288494    -0.87513319
H     -0.47839156     1.98480966     0.88977520
H     -1.01814158    -0.27840790     0.01488010
H      0.12940387    -0.62868350    -2.09074919
H      1.62997180     0.04173971    -1.45519338
H      0.48638059    -2.73905449    -0.91542523
H      2.16314394    -2.29266078    -1.23956864
H      2.66196328    -3.47975493     1.35797883
H      1.77859129    -2.71540759     2.68914334
H      0.92367021    -3.76117075     1.53224626
H      0.30919057    -0.49289513     2.20249263
      20
Molecule      11040 -1916.08196585   CC1CCC2(O)CC12
C     -0.01973491     1.56344537     0.01683538
C      0.04560142     0.03535593     0.02649183
C      0.78603851    -0.56706635    -1.19672986
C      1.30037850    -1.94578389    -0.73199215
C      1.52807078    -1.78520778     0.76653343
O      1.52813407    -2.93660253     1.55824447
C      2.28620691    -0.56641604     1.23182719
C      0.76383027    -0.57656276     1.22468269
H      0.98550475     1.99811074     0.05277884
H     -0.51248489     1.93280474    -0.88937500
H     -0.57788418     1.94495312     0.87829765
H     -0.98176890    -0.35508590     0.03382853
H      0.14182484    -0.63303026    -2.07785764
H      1.62692282     0.07945184    -1.47325345
H      0.53472213    -2.71838218    -0.86933779
H      2.19426350    -2.26911224    -1.27873312
H      2.38265133    -3.36866857     1.45283323
H      2.74832329    -0.64789935     2.20959374
H      2.83596851     0.04500575     0.52285159
H      0.26736278    -0.58658818     2.18888099
      20
Molecule      11041 -1913.05862522   CC1COC2(C)CC12
C     -0.00434522     1.56509439    -0.03274367
C      0.03819643     0.03916710     0.05709660
C      0.78282985    -0.62355060    -1.12767578
O      1.34009697    -1.84248958    -0.64903465
C      1.54100493    -1.72823923     0.74547207
C      1.64723842    -3.07089132     1.40882782
C      2.29740237    -0.51360377     1.22847390
C      0.77343974    -0.54318636     1.25723489
H      1.00610139     1.98735383    -0.01419426
H     -0.48989271     1.89519460    -0.95793969
H     -0.56151159     1.99559237     0.80515179
H     -0.99033549    -0.34323738     0.08667256
H      0.12929624    -0.85893809    -1.97286028
H      1.57662190     0.04411105    -1.49660715
H      2.50727767    -3.62700820     1.02118720
H      1.77359646    -2.95816478     2.48903077
H      0.74733587    -3.66574429     1.22217108
H      2.80732120    -0.59215144     2.18286254
H      2.80623087     0.11754826     0.50739959
H      0.26898133    -0.56394901     2.21722570
      20
Molecule      11042 -1916.59401357   CC1OCC2(C)CC12
C      0.05519744     1.56363693    -0.04281785
C      0.04976500     0.04655885     0.06058345
O      0.72941043    -0.48845547    -1.08045298
C      1.18831580    -1.79401921    -0.75554449
C      1.50473397    -1.77771931     0.73517066
C      1.59326339    -3.09143048     1.47006699
C      2.28331965    -0.56452041     1.18207530
C      0.77404379    -0.56104632     1.25376631
H      1.07727847     1.95080289    -0.00590132
H     -0.40214272     1.88220640    -0.98386686
H     -0.51409333     2.00300241     0.78229273
H     -0.99517863    -0.31183148     0.07078183
H      0.41246861    -2.55242730    -0.95969741
H      2.05119457    -2.00789782    -1.39652377
H      2.44003234    -3.69152652     1.11594646
H      1.72966740    -2.93518870     2.54455151
H      0.68374995    -3.68792542     1.33120974
H      2.82286094    -0.64098325     2.12005337
H      2.76632200     0.05058925     0.42917211
H      0.27902550    -0.56447525     2.21856075
      19
Molecule      11043 -1792.08985983   CC1OCC2(C)NC12
C      0.19072763     1.57702180    -0.03847444
C      0.04967806     0.06503859     0.04260718
O      0.67611369    -0.50819809    -1.11020990
C      1.21780510    -1.78114650    -0.79067890
C      1.47329640    -1.77490904     0.70849281
C      1.66228497    -3.07290266     1.44576212
N      2.21297833    -0.55467859     1.10716064
C      0.73685470    -0.59907903     1.22269979
H      1.24653465     1.85101346     0.02211338
H     -0.21664121     1.94488117    -0.98409406
H     -0.35329118     2.05861073     0.78073473
H     -1.01868686    -0.21367580     0.06815964
H      0.51241389    -2.59295149    -1.03720171
H      2.12680557    -1.91659449    -1.38696439
H      2.59576534    -3.56470568     1.14836896
H      1.70129176    -2.90947089     2.52773726
H      0.84127203    -3.76836700     1.23996716
H      2.61682061    -0.70636051     2.02967098
H      0.26775415    -0.58752258     2.20145325
      18
Molecule      11044 -1731.13170748   CC1OCC2(C)OC12
C      0.22631954     1.57219033    -0.03430464
C      0.04288464     0.06386092     0.03798869
O      0.65498209    -0.52274008    -1.11582987
C      1.19602810    -1.79492194    -0.79296448
C      1.43853290    -1.78594571     0.70696326
C      1.72743375    -3.05479779     1.45692867
O      2.14668952    -0.60120404     1.11532148
C      0.71637408    -0.61668654     1.21445239
H      1.28943128     1.81736592     0.02567697
H     -0.17072739     1.95517392    -0.97798409
H     -0.30224216     2.06483647     0.78804235
H     -1.03222612    -0.18737323     0.06773075
H      0.49776425    -2.61032427    -1.04619704
H      2.11317722    -1.93141035    -1.37678246
H      2.66629240    -3.50282274     1.11348581
H      1.82042968    -2.85359229     2.52665501
H      0.92942957    -3.78884381     1.30446556
H      0.29746883    -0.55023484     2.21567179
      18
Molecule      11045 -1727.98914006   CC1OCC2(O)CC12
C      0.03923760     1.53547564    -0.01833030
C      0.06457523     0.02330874     0.13571427
O      0.67692417    -0.53553529    -1.03843465
C      1.21024042    -1.80982354    -0.71930773
C      1.61798049    -1.73188896     0.74568436
O      1.85336299    -2.91289685     1.44003089
C      2.38444191    -0.51474682     1.14674367
C      0.87237664    -0.53560528     1.29590906
H      1.05535236     1.93844184    -0.04930188
H     -0.47196442     1.81348581    -0.94446366
H     -0.49266929     1.99444815     0.82079087
H     -0.97127561    -0.34995972     0.22196536
H      0.45884817    -2.61163649    -0.84305997
H      2.03861546    -2.01020239    -1.40676847
H      1.03131188    -3.41635458     1.46533973
H      2.95311292    -0.59957250     2.06544462
H      2.83462711     0.10151282     0.37500111
H      0.44172360    -0.54999398     2.29016798
      18
Molecule      11046 -1728.81180497   OC1CCC2(O)CC12
O     -0.05571974     1.46148799     0.03633297
C      0.00012413     0.04207952    -0.01613723
C      0.67308120    -0.59725585     1.22701461
C     -0.01393710    -1.96580322     1.40788563
C     -1.41194624    -1.76881275     0.83133178
O     -2.10590000    -2.90216322     0.40245166
C     -2.18002631    -0.54489610     1.25684045
C     -1.39461983    -0.54624558    -0.04428455
H      0.84685062     1.79440056     0.00248938
H      0.52762027    -0.27804541    -0.92919333
H      1.75867917    -0.67934099     1.12032882
H      0.48038762     0.05469526     2.08517415
H      0.48470361    -2.74029978     0.81407164
H     -0.01512779    -2.30334120     2.45118381
H     -2.49208528    -3.32440847     1.17739165
H     -3.25690341    -0.60534920     1.14577562
H     -1.84191522     0.06176430     2.08995278
H     -1.95503830    -0.52829945    -0.97109063
      18
Molecule      11047 -1832.56924065   CC12CC(C=C1)C=C2
C     -0.02540660     1.52613045     0.01649278
C      0.00221353     0.00759597     0.00945232
C      0.70938211    -0.72193729    -1.18018397
C      0.39102695    -2.13158585    -0.59859144
C      1.01175012    -1.93839181     0.80090413
C      0.77584249    -0.67841387     1.16121907
C     -1.13715196    -1.97169011    -0.45598064
C     -1.36469268    -0.71153414    -0.09093930
H      0.98836433     1.94020191     0.02585597
H     -0.54006473     1.91654843    -0.86780047
H     -0.54807036     1.90942275     0.90026622
H      0.22715505    -0.53109053    -2.14369112
H      1.78089091    -0.50701220    -1.23484375
H      0.73083207    -3.00384248    -1.15644213
H      1.49157296    -2.72192395     1.37206768
H      1.01828242    -0.18869963     2.09587157
H     -1.85188353    -2.77373608    -0.58350023
H     -2.30930176    -0.24017975     0.14929214
      16
Molecule      11048 -1641.27737159   CC12OC(C=C1)C=C2
C      0.01381086     1.51335232    -0.04723230
C     -0.01197050     0.00623230     0.03159887
O      0.67347059    -0.61400551    -1.07717521
C      0.43494551    -1.96314946    -0.65381632
C      1.02289139    -1.90555059     0.78077392
C      0.73949132    -0.68117886     1.20910782
C     -1.11058107    -1.93669064    -0.52143541
C     -1.38774920    -0.71269527    -0.08797921
H      1.04375438     1.88035638    -0.03985991
H     -0.47105483     1.85780452    -0.96472220
H     -0.51423889     1.94871153     0.80703475
H      0.86789656    -2.68366379    -1.34599601
H      1.49212897    -2.72912785     1.29946335
H      0.91745792    -0.22728034     2.17393149
H     -1.76874755    -2.77665804    -0.69106555
H     -2.33654244    -0.27557134     0.19003917
      16
Molecule      11049 -1645.33924038   OC12CC(C=C1)C=C2
O     -0.05879096     1.40151092     0.01169138
C      0.02562388     0.00146280    -0.00183932
C     -1.34559444    -0.72597418    -0.01742962
C     -0.65797020    -2.12896319    -0.02733934
C      0.23866448    -1.93031176    -1.26788814
C      0.65068274    -0.66463206    -1.25120383
C      0.22389377    -1.95535907     1.22753906
C      0.63533654    -0.68946834     1.24163126
H      0.83388302     1.76120186     0.01763483
H     -1.93506768    -0.53413413     0.88237290
H     -1.92413858    -0.51602072    -0.92027639
H     -1.30160195    -3.00747940    -0.03998110
H      0.49937951    -2.71366376    -1.96709296
H      1.32312979    -0.15600227    -1.93021585
H      0.47633317    -2.75264792     1.91390931
H      1.29907045    -0.19438559     1.93896168
      18
Molecule      11050 -1788.55384397   CC12CC(CO1)C=C2
C      0.03038835     1.49714551     0.07148498
C     -0.02638822    -0.00422055    -0.06584866
C      0.68935174    -0.70213631    -1.23793257
C      0.31599089    -2.10762941    -0.70320187
C      0.91984567    -1.96844328     0.72939825
O      0.66709607    -0.60645613     1.08012199
C     -1.18316089    -1.94109614    -0.51844073
C     -1.39459436    -0.67922852    -0.13014795
H      1.06729795     1.84266639     0.10372600
H     -0.47486466     1.97628855    -0.77252202
H     -0.46336940     1.81634036     0.99438406
H      0.24500350    -0.48715696    -2.21101535
H      1.76437977    -0.49752829    -1.25188918
H      0.65857953    -2.97983391    -1.25893522
H      0.44537052    -2.64263021     1.45223999
H      2.00197380    -2.15366337     0.72896225
H     -1.90478491    -2.74667249    -0.57406543
H     -2.32090065    -0.22837909     0.20367674
      20
Molecule      11051 -1977.01564532   CC12CCC(C1)C=C2
C     -0.01663950     1.51528211     0.01079075
C     -0.00478413    -0.00327847     0.02226243
C      0.73001669    -0.67429919    -1.19445238
C      0.96510649    -2.13809139    -0.71629006
C      0.33434840    -2.13633792     0.71849373
C      0.72269219    -0.71830029     1.19153423
C     -1.16256221    -1.95320637     0.52130246
C     -1.36051068    -0.69979658     0.10363600
H      1.00181272     1.91882093    -0.01040277
H     -0.54270575     1.90283080    -0.86941703
H     -0.51799799     1.91531508     0.89878230
H      0.13381067    -0.61293723    -2.10859178
H      1.67891511    -0.16162601    -1.38633468
H      0.49588820    -2.88042034    -1.36630522
H      2.03303935    -2.37242456    -0.66422014
H      0.63995941    -2.97605392     1.34378857
H      1.80411905    -0.53864111     1.19837918
H      0.30041955    -0.46265114     2.16723437
H     -1.89639180    -2.74682977     0.59411629
H     -2.28936885    -0.25381239    -0.23348360
      18
Molecule      11052 -1790.75953975   CC12CCC(O1)C=C2
C      0.02438549     1.49846820     0.06752018
C     -0.02204461    -0.00853868    -0.01193855
C      0.69735261    -0.67877072    -1.23672175
C      0.99127107    -2.09950136    -0.67907746
C      0.37747245    -1.97499363     0.75520391
O      0.69591081    -0.61842013     1.07752122
C     -1.13582540    -1.91643596     0.58207980
C     -1.38306282    -0.69992354     0.09892745
H      1.05994393     1.85079002     0.05263946
H     -0.50160560     1.94304035    -0.78320358
H     -0.44817377     1.85139245     0.98845658
H      0.07746950    -0.67988800    -2.13625430
H      1.62261445    -0.13999504    -1.45824341
H      0.53863360    -2.90400488    -1.26316999
H      2.06576539    -2.28570234    -0.61155952
H      0.77662234    -2.65661123     1.50551078
H     -1.81789569    -2.74506050     0.71814424
H     -2.31811579    -0.28558035    -0.25486652
      18
Molecule      11053 -1786.20821357   CC12COC(C1)C=C2
C     -0.01553676     1.50759614     0.00181317
C     -0.00378913    -0.00869140     0.02747318
C      0.75821810    -0.69816388    -1.15301072
O      0.97575247    -2.03989795    -0.71090652
C      0.37853725    -2.11711232     0.61905946
C      0.72427709    -0.73829960     1.19428753
C     -1.12697170    -1.99449503     0.43832180
C     -1.34816015    -0.72763105     0.07228013
H      1.00263134     1.91123257    -0.00015313
H     -0.52436776     1.88643185    -0.89197487
H     -0.53627336     1.91270902     0.87556817
H      0.17704404    -0.69110878    -2.08320261
H      1.72538042    -0.21034181    -1.33621715
H      0.76699086    -3.01026376     1.10503761
H      1.80190541    -0.55029027     1.22942625
H      0.26755120    -0.53652295     2.16473663
H     -1.83325778    -2.81390427     0.46851939
H     -2.28077684    -0.28358254    -0.25582294
      16
Molecule      11054 -1602.02539929   CC12COC(O1)C=C2
C      0.02210636     1.49546040     0.06510944
C     -0.02616208    -0.00798988    -0.00787031
C      0.73061120    -0.70652460    -1.19174351
O      0.97227122    -2.01620337    -0.67438677
C      0.42245651    -1.95553963     0.66632612
O      0.69658304    -0.63945794     1.07628489
C     -1.09591023    -1.95388789     0.50721760
C     -1.37284191    -0.72676606     0.06586418
H      1.05772491     1.84694551     0.06411043
H     -0.49274560     1.93526386    -0.79478927
H     -0.46533378     1.85154114     0.97665938
H      0.13991731    -0.75368862    -2.11256783
H      1.68541995    -0.20504788    -1.38700772
H      0.90930129    -2.70118127     1.29092859
H     -1.74219261    -2.81566495     0.59607154
H     -2.30745866    -0.32629493    -0.30307871
      16
Molecule      11055 -1603.78619086   CC12OCC(O1)C=C2
C      0.07039443     1.48974220     0.01324046
C     -0.04043136    -0.00707503     0.04218078
O      0.62716566    -0.58885218    -1.12017963
C      0.96473262    -1.91266698    -0.70657801
C      0.35539486    -1.96048420     0.73301031
O      0.64420497    -0.60885878     1.12452873
C     -1.15450557    -1.92584164     0.54207519
C     -1.40910477    -0.69247043     0.10475299
H      1.12241190     1.78249126     0.01132347
H     -0.40526204     1.87959474    -0.89005217
H     -0.42358736     1.92018941     0.88765658
H      0.53293182    -2.65649776    -1.38441445
H      2.05377712    -2.02515838    -0.67453613
H      0.78689869    -2.68141534     1.42406866
H     -1.81719757    -2.77717632     0.61326030
H     -2.33353081    -0.27102244    -0.26513540
      18
Molecule      11056 -1790.18850614   OC12CCC(C1)C=C2
O     -0.07052158     1.39064031     0.00108041
C      0.00466134    -0.01221507    -0.02416869
C      0.69975917    -0.67897582     1.21377631
C      0.17797598    -2.14450291     1.15454709
C     -0.75115648    -2.12823752    -0.11091519
C     -1.36683909    -0.71480211     0.01347361
C      0.16113434    -1.92338337    -1.31192759
C      0.61378225    -0.66800186    -1.26053870
H      0.82378828     1.73988529     0.07116622
H      1.78998067    -0.60948204     1.15688298
H      0.37494991    -0.16561636     2.12391008
H      0.98027544    -2.88009969     1.06098009
H     -0.39948641    -2.39620929     2.04923454
H     -1.44073284    -2.97051054    -0.16936317
H     -1.90545174    -0.54584837     0.95146824
H     -1.99515848    -0.43911039    -0.83590828
H      0.46078941    -2.70546950    -1.99915042
H      1.35714522    -0.19580440    -1.89240937
      16
Molecule      11057 -1598.31744583   OC12COC(C1)C=C2
O     -0.06105988     1.38184379     0.01090206
C      0.00090309    -0.01570315    -0.02413826
C      0.64919117    -0.70955263     1.22369395
O      0.16818911    -2.05143607     1.16125132
C     -0.68833263    -2.10889765    -0.02524260
C     -1.36823096    -0.73318913     0.01387865
C      0.21728828    -1.96259946    -1.23898889
C      0.63647554    -0.69304019    -1.23185816
H      0.83657196     1.72982301    -0.00978690
H      1.74633057    -0.69341978     1.19284869
H      0.30607374    -0.22210087     2.14508689
H     -1.29963193    -3.00532540     0.05329437
H     -1.92934941    -0.55671045     0.93505668
H     -1.97618968    -0.51029212    -0.86318894
H      0.54568483    -2.77173309    -1.87833652
H      1.37903934    -0.22564624    -1.86820013
      18
Molecule      11058 -1745.36550476   CC12CC(CO1)CO2
C     -0.05172785     1.46668026     0.07722316
C      0.03080623    -0.03177797    -0.04776396
C      0.72869962    -0.70559509    -1.23921252
C      0.40517703    -2.09997080    -0.66746814
C      1.01520169    -1.94499198     0.73660793
O      0.72634393    -0.57488823     1.07515939
C     -1.11843611    -1.95911593    -0.50502694
O     -1.28370401    -0.58813166    -0.09475837
H      0.95131946     1.89669772     0.11824969
H     -0.59231537     1.88592677    -0.77405674
H     -0.58392495     1.72859817     0.99485050
H      0.24437144    -0.49217670    -2.19429451
H      1.79620941    -0.48190736    -1.29107893
H      0.73507884    -2.97684974    -1.22442729
H      0.55827518    -2.61350019     1.47607225
H      2.10133262    -2.10501238     0.74296748
H     -1.65893263    -2.13007003    -1.44521947
H     -1.52895462    -2.62723270     0.26151800
      20
Molecule      11059 -1927.05585144   CC12CCC(C1)OC2
C     -0.03940390     1.48820731    -0.00356278
C      0.00970396    -0.02926088     0.00924785
C      0.73746894    -0.68270105    -1.19846545
C      0.96729476    -2.15415284    -0.72807838
C      0.35079761    -2.13001358     0.68402457
C      0.72022711    -0.73164667     1.19228001
O     -1.07715210    -2.05777464     0.54682946
C     -1.36719958    -0.71685342     0.11878190
H      0.96855930     1.91500360    -0.04106928
H     -0.58677525     1.86091323    -0.87718917
H     -0.53711393     1.87877604     0.89084283
H      0.14132083    -0.61679395    -2.11376691
H      1.68588126    -0.17021835    -1.39044282
H      0.45707864    -2.88973839    -1.35377192
H      2.03030421    -2.41389136    -0.69870379
H      0.58605702    -2.98586342     1.31788064
H      1.79734823    -0.54255551     1.22182098
H      0.27926791    -0.50372216     2.16681436
H     -2.01243531    -0.22711682     0.86210233
H     -1.90273428    -0.73646034    -0.83968981
      22
Molecule      11060 -2115.79563949   CC12CCC(CC1)C2
C      0.00267542     1.49407618     0.01695150
C      0.00289340    -0.02605168     0.00217855
C      0.63946853    -0.65547061    -1.26513066
C      0.09012272    -2.11656981    -1.27332615
C     -0.79207212    -2.16366181    -0.00500923
C      0.13243581    -2.14075418     1.23348233
C      0.68175947    -0.67963023     1.23485012
C     -1.37430521    -0.73619869     0.01860276
H      1.02379884     1.89329653     0.00440203
H     -0.51976453     1.90078838    -0.85642324
H     -0.49125133     1.88352990     0.91445194
H      0.32258153    -0.10984000    -2.16044619
H      1.73289165    -0.61120213    -1.23369470
H     -0.50722098    -2.30670458    -2.17054232
H      0.88345731    -2.86989777    -1.24926266
H     -1.51439139    -2.98281116    -0.00072303
H     -0.43438936    -2.34825377     2.14651189
H      0.92420941    -2.89327905     1.16819858
H      1.77350509    -0.63446589     1.16721123
H      0.39562728    -0.15143828     2.15074341
H     -1.95586782    -0.51769480     0.92094777
H     -1.98598430    -0.50053235    -0.85917592
      20
Molecule      11061 -1932.35140385   CC12CCC(CC1)O2
C     -0.06768049     1.47142315     0.01635207
C      0.04603299    -0.03643039    -0.00074230
C      0.64738890    -0.66044919    -1.28854922
C      0.00439081    -2.07765377    -1.28249357
C     -0.83521784    -2.00971793     0.01293528
C      0.09261829    -2.09949288     1.24535552
C      0.73501515    -0.68208030     1.23126736
O     -1.26234911    -0.64306284     0.03960569
H      0.92569493     1.93025879    -0.01201400
H     -0.63407609     1.82644321    -0.84973579
H     -0.57601338     1.81033876     0.92392731
H      0.33780479    -0.08633181    -2.16578986
H      1.74035298    -0.68065003    -1.27049033
H     -0.64120212    -2.22450760    -2.15151494
H      0.73714044    -2.88892523    -1.26693590
H     -1.70482243    -2.66726276     0.03760388
H     -0.49076006    -2.26214072     2.15461769
H      0.82222706    -2.90971674     1.16446181
H      1.82409325    -0.70099989     1.13721396
H      0.48707703    -0.12341636     2.13760271
      20
Molecule      11062 -1929.11094495   CC12CCC(CO1)C2
C      0.02348132     1.47803138     0.07579562
C     -0.02733620    -0.02884020    -0.03932489
C      0.63808734    -0.64904432    -1.29250904
C      0.10383192    -2.11683603    -1.26894297
C     -0.75797072    -2.13974410     0.01599808
C      0.18476767    -1.96309173     1.21641603
O      0.63178229    -0.60096059     1.11376326
C     -1.39520750    -0.73622600    -0.01572322
H      1.06035320     1.82820092     0.08505095
H     -0.48891596     1.94683797    -0.76980093
H     -0.45369771     1.80883638     1.00266144
H      0.34401279    -0.12073728    -2.20515293
H      1.72557958    -0.58980023    -1.20465395
H     -0.50988516    -2.33178061    -2.14900424
H      0.90544259    -2.86046124    -1.24051046
H     -1.43219371    -2.99314332     0.10247007
H     -0.32928544    -2.10784407     2.17678774
H      1.04582660    -2.64327884     1.18306511
H     -1.97789851    -0.49027169     0.87647405
H     -1.99654220    -0.55212603    -0.91054215
      18
Molecule      11063 -1747.71239018   CC12CCC(CO1)O2
C     -0.04579273     1.46276952     0.07892149
C      0.01591547    -0.03661298    -0.04171233
C      0.67855073    -0.65424398    -1.29722244
C      0.05601881    -2.08179941    -1.27745861
C     -0.80643085    -1.99171545    -0.00009496
C      0.11893638    -1.92508689     1.22938673
O      0.66344480    -0.60372707     1.11101904
O     -1.27303613    -0.63511606    -0.03729246
H      0.96542175     1.87613870     0.10888630
H     -0.57563906     1.88903850    -0.77634694
H     -0.56538506     1.73905569     0.99884235
H      0.40472990    -0.10089404    -2.19912451
H      1.76593493    -0.65263913    -1.20344306
H     -0.57494229    -2.25766113    -2.15138720
H      0.79934846    -2.88126234    -1.22710173
H     -1.64510860    -2.68270360     0.07313248
H     -0.43482305    -2.01511736     2.17151482
H      0.91840289    -2.67466435     1.20848854
      18
Molecule      11064 -1746.25092062   CC12CCC(OC1)O2
C     -0.06570879     1.46744726     0.01538441
C      0.04679450    -0.03699274    -0.00023958
C      0.67959713    -0.69095522    -1.25687849
C      0.07465703    -2.12444662    -1.19031219
C     -0.77005480    -1.99227685     0.09044284
O      0.10395582    -2.01495511     1.21973608
C      0.67603752    -0.69960958     1.24752189
O     -1.25439051    -0.66817245     0.03378983
H      0.92932208     1.92364109     0.01211185
H     -0.60640454     1.82159638    -0.86682825
H     -0.59814357     1.80744758     0.90818070
H      0.36115615    -0.15942683    -2.15698654
H      1.77188689    -0.68038448    -1.22421039
H     -0.55592492    -2.34350756    -2.05574108
H      0.82191516    -2.91390420    -1.09264960
H     -1.57955448    -2.70594033     0.24176743
H      1.76945528    -0.75587385     1.19756969
H      0.38316884    -0.18782341     2.17251409
      18
Molecule      11065 -1741.77615060   CC12COC(C1)OC2
C     -0.03657341     1.48171899    -0.01190547
C      0.01287137    -0.03333763     0.01554272
C      0.76842628    -0.70193107    -1.15506334
O      0.98209645    -2.05474259    -0.70664037
C      0.39193758    -2.11256992     0.58202168
C      0.72097267    -0.74958066     1.19218020
O     -1.02233255    -2.09883874     0.47276573
C     -1.35473790    -0.74862761     0.09424559
H      0.97135112     1.90905961    -0.02876359
H     -0.56632193     1.84712440    -0.89922623
H     -0.55477637     1.87552180     0.86855002
H      0.18680305    -0.70678404    -2.08503506
H      1.73637969    -0.22035616    -1.34897414
H      0.70127147    -3.03316144     1.07332342
H      1.79289139    -0.54809245     1.24982210
H      0.24477894    -0.58215367     2.16075540
H     -2.00943842    -0.30275668     0.85517811
H     -1.88513147    -0.75233933    -0.86587087
      18
Molecule      11066 -1738.75092745   CC12COC(CO1)C2
C      0.03241785     1.47165239     0.06974841
C     -0.02843632    -0.03267553    -0.03860789
C      0.61368035    -0.66776357    -1.28718182
O      0.12556608    -2.02419376    -1.26481288
C     -0.69032788    -2.11941119    -0.08852582
C      0.23550096    -2.00851014     1.12902576
O      0.62843075    -0.62218422     1.10544196
C     -1.39033534    -0.75493035    -0.04042404
H      1.07129951     1.81566251     0.07350256
H     -0.48408429     1.94067684    -0.77279753
H     -0.43703463     1.80458854     0.99930046
H      0.30857862    -0.18103032    -2.22291200
H      1.70689599    -0.65560783    -1.21354763
H     -1.29498559    -3.02365566    -0.15030590
H     -0.26799110    -2.23726804     2.07781332
H      1.11289524    -2.65543624     1.02146729
H     -1.96168248    -0.56930701     0.87145071
H     -1.99867800    -0.56206163    -0.92604676
      18
Molecule      11067 -1739.70285932   OC12CCC(C1)OC2
O     -0.03537210     1.36306635    -0.00806814
C      0.01503636    -0.04006583     0.00300998
C      0.70124490    -0.69196832     1.22971049
C      0.18722961    -2.16486507     1.16137037
C     -0.73316615    -2.12146453    -0.07752431
C     -1.36252177    -0.72688828     0.01489561
O      0.09639594    -2.02903771    -1.25091859
C      0.60839257    -0.68850727    -1.26862355
H      0.86428970     1.69811431     0.06826034
H      1.79260061    -0.61860875     1.17672611
H      0.37432747    -0.18338138     2.14134407
H      0.98705226    -2.89420110     1.01702658
H     -0.36722071    -2.44375354     2.06259008
H     -1.39669327    -2.97738017    -0.20152845
H     -1.91914913    -0.54824612     0.93822580
H     -1.97879306    -0.47261468    -0.85025303
H      0.26837317    -0.16124391    -2.16966012
H      1.70700649    -0.70566172    -1.26424956
      20
Molecule      11068 -1929.68009604   OC12CCC(CC1)C2
O     -0.04031277     1.36972286     0.01864103
C      0.02464701    -0.03729347     0.00290542
C      0.65341024    -0.65263080    -1.27188344
C      0.08898282    -2.10710286    -1.27703917
C     -0.79335912    -2.14404546    -0.00486283
C      0.13222451    -2.13317527     1.23669631
C      0.69678398    -0.67875401     1.24220752
C     -1.36114714    -0.71143416     0.01978787
H      0.85978694     1.71138215     0.00662472
H      0.32267106    -0.08444145    -2.14627702
H      1.74805414    -0.61875491    -1.24867665
H     -0.51266944    -2.29004628    -2.17232865
H      0.87379253    -2.86906893    -1.25444935
H     -1.52358065    -2.95540567    -0.00071801
H     -0.43841661    -2.33471150     2.14815511
H      0.91544698    -2.89431058     1.17144271
H      1.78998845    -0.64411598     1.18187726
H      0.39672846    -0.12890680     2.13910127
H     -1.93061630    -0.47578138     0.92369640
H     -1.96133339    -0.45726752    -0.85887803
      16
Molecule      11069 -1553.05581534   OC12COC(C1)OC2
O     -0.02314527     1.35452027     0.00383675
C      0.01148901    -0.04335835     0.00304170
C      0.64749716    -0.72019560     1.24036571
O      0.15732547    -2.07121269     1.16659959
C     -0.66572005    -2.10492290     0.00786437
C     -1.35975415    -0.74200752     0.01415252
O      0.13796963    -2.07032823    -1.16433754
C      0.62688488    -0.71925359    -1.24518394
H      0.88198444     1.68493510    -0.00283199
H      1.74481912    -0.72084063     1.21160849
H      0.31321549    -0.24056068     2.16895660
H     -1.24460018    -3.02593815     0.01232656
H     -1.93895927    -0.54997542     0.91865440
H     -1.95389583    -0.54928796    -0.88046117
H      0.27725876    -0.23889627    -2.16772684
H      1.72453035    -0.71993509    -1.23463286
      20
Molecule      11070 -1898.05863888   CC12CCC1(C)C2O
C     -0.05433244     1.57124018     0.06273539
C      0.07137185     0.07560857     0.05290071
C      0.56525310    -0.76787133    -1.12770993
C      1.24181456    -1.75837956    -0.12512604
C      0.73972567    -0.90763550     1.04785838
C      1.48482138    -0.68169257     2.33131496
C     -0.75889982    -0.82047175     0.94950367
O     -1.36974937    -0.22579511     2.06089562
H      0.89238807     2.05586644    -0.20166188
H     -0.80625575     1.91074064    -0.66225189
H     -0.35167442     1.93421704     1.05075867
H     -0.21229511    -1.18178776    -1.78073460
H      1.29455654    -0.24365911    -1.75109135
H      0.89543399    -2.79802854    -0.14734539
H      2.33149237    -1.75532373    -0.21148941
H      2.48489995    -0.27357513     2.14526713
H      0.94342029     0.00779443     2.98273706
H      1.61060277    -1.62489939     2.87791864
H     -1.32734505    -1.65153187     0.51776098
H     -2.12544836     0.28310520     1.74912997
      18
Molecule      11071 -1711.11101787   CC12CCC1(O)C2O
C      0.01049500     1.58783240     0.05153114
C      0.07112464     0.09041458     0.02168908
C      0.63262610    -0.76387741    -1.12708009
C      1.24432338    -1.77203819    -0.09454487
C      0.60915388    -0.94843708     1.01577606
O      1.14984840    -0.70975477     2.27808055
C     -0.87754487    -0.78345308     0.82804458
O     -1.53229624    -0.17561889     1.90133250
H      1.00505728     2.03842474    -0.03818476
H     -0.60176155     1.96272831    -0.77767703
H     -0.44631067     1.93338823     0.98219266
H     -0.11531074    -1.17663301    -1.81252438
H      1.39819015    -0.24887664    -1.71176895
H      0.93656494    -2.82096833    -0.16994007
H      2.33575993    -1.72013340    -0.07502305
H      1.14627574    -1.54222870     2.76777190
H     -1.49389307    -1.54220250     0.34234371
H     -0.88392783    -0.11498950     2.61713000
      18
Molecule      11072 -1706.70150883   CC12COC1(C)C2O
C     -0.05189812     1.59036444     0.02726569
C      0.04027726     0.09393243     0.04543300
C      0.67254390    -0.78584447    -1.02515651
O      1.13572429    -1.74378177    -0.03282865
C      0.63725438    -0.91208107     1.02451917
C      1.41408762    -0.82406909     2.29462610
C     -0.86173609    -0.80215625     0.87668233
O     -1.55781867    -0.10421657     1.86982650
H      0.92757035     2.04929248    -0.14693214
H     -0.72642457     1.93229731    -0.76728394
H     -0.44591884     1.96169941     0.97563825
H      0.00960548    -1.24556714    -1.76887241
H      1.52331371    -0.31398233    -1.53264661
H      2.41715842    -0.42088494     2.12438505
H      0.89415684    -0.17618220     3.00558065
H      1.52299164    -1.81768243     2.74581268
H     -1.40716301    -1.62153127     0.40024935
H     -1.66229671    -0.69018526     2.62682768
      16
Molecule      11073 -1517.67996903   CC12OCC1(O)C2O
C      0.05141436     1.54953262    -0.02622636
C      0.07036629     0.06320762     0.06416932
O      0.58182645    -0.70092416    -1.04458626
C      1.22402647    -1.64898426    -0.15006458
C      0.58671362    -0.96990929     1.04816509
O      1.13985757    -0.78599497     2.30661878
C     -0.90901756    -0.79970129     0.83251296
O     -1.56728724    -0.18530346     1.89945777
H      1.06030926     1.96641269    -0.09886150
H     -0.51242625     1.85776579    -0.91380439
H     -0.44731506     1.96193884     0.85399723
H      0.94417935    -2.68626301    -0.37023412
H      2.31521219    -1.53875459    -0.17809931
H      1.08072586    -1.62025913     2.78991223
H     -1.51000822    -1.54665170     0.31410336
H     -0.94932881    -0.17002251     2.64293251
      22
Molecule      11074 -2085.22965326   CC1C2(C)CCC12C
C      0.00373366     1.56278284     0.03339176
C      0.12063376     0.05237787     0.07111872
C      1.36545870    -0.75442101    -0.22059328
C      1.41946305    -1.81662634    -1.28290364
C      2.60504167    -0.04174218     0.34157323
C      1.95935795    -0.05554216     1.76230359
C      0.72626383    -0.76865610     1.18670581
C     -0.02987197    -1.84898205     1.90841427
H      0.88630115     2.06351680     0.43946078
H     -0.13014868     1.91870795    -0.99452088
H     -0.86119170     1.90230910     0.61462483
H     -0.76277657    -0.44105969    -0.33499385
H      1.64103540    -1.38576486    -2.26777132
H      2.19677933    -2.56013230    -1.06897260
H      0.46490128    -2.34715664    -1.36754571
H      3.50000888    -0.66797634     0.29180662
H      2.85046480     0.93498595    -0.08946381
H      2.51519435    -0.68886393     2.45911504
H      1.78861590     0.91227281     2.24629013
H     -0.62914983    -1.43639835     2.73020273
H     -0.71746543    -2.37381900     1.23641844
H      0.64843861    -2.59449086     2.34073739
      20
Molecule      11075 -1898.07056156   CC1C2(C)CCC12O
C     -0.01273684     1.56164394    -0.00687599
C      0.12671236     0.05373614    -0.05532942
C      0.72110901    -0.76223327    -1.19436884
C     -0.03782467    -1.85599146    -1.88923386
C      1.93518881    -0.02816670    -1.78816710
C      2.62738509    -0.04122055    -0.38561654
C      1.38722686    -0.73728660     0.18351405
O      1.44704004    -1.77639772     1.10158611
H      0.86398714     2.07477342    -0.41066176
H     -0.88288510     1.89430895    -0.58396171
H     -0.14929578     1.91037050     1.02329112
H     -0.72672418    -0.47265749     0.37182595
H     -0.70097569    -1.45740986    -2.66691867
H      0.64391601    -2.56758853    -2.36955039
H     -0.65542671    -2.41536268    -1.17929410
H      2.47161108    -0.63738245    -2.52019017
H      1.74392953     0.95347636    -2.23289533
H      3.49568703    -0.70348756    -0.36703047
H      2.91087472     0.92250631     0.05157500
H      1.29606566    -1.41574586     1.98184537
      20
Molecule      11076 -1895.67598542   CC1C2(C)COC12C
C      0.02569334     1.57364591    -0.02153868
C      0.06883286     0.06221714    -0.07261011
C      0.65792436    -0.76930942    -1.20931430
C     -0.09838935    -1.82157798    -1.96654595
C      1.94917795    -0.10561052    -1.67723960
O      2.46361767    -0.03911322    -0.32228135
C      1.31261306    -0.75240560     0.16525263
C      1.54487212    -1.76494555     1.23915401
H      1.00699806     1.99945172    -0.24414233
H     -0.70067167     1.98189218    -0.73296176
H     -0.26041873     1.91706278     0.97845936
H     -0.81622113    -0.42748176     0.33283999
H     -0.68274542    -1.38466859    -2.78588284
H      0.57663084    -2.56732965    -2.40256003
H     -0.80104656    -2.34993239    -1.31380890
H      2.57336014    -0.76631066    -2.29191642
H      1.88648591     0.88134112    -2.15172841
H      1.87875360    -1.27732272     2.16247264
H      0.62106922    -2.30698127     1.46187251
H      2.31243202    -2.48693587     0.94255132
      18
Molecule      11077 -1707.33341087   CC1C2(O)COC12C
C      0.00683059     1.56572625     0.03170734
C      0.09721182     0.05603859     0.01494529
C      1.35666813    -0.75104576    -0.25633064
O      1.44531103    -1.75613127    -1.20094905
C      2.55712101    -0.10724537     0.42899181
O      1.83524889    -0.05266991     1.68925267
C      0.72614651    -0.77193991     1.11852813
C      0.06050610    -1.80587417     1.96405807
H      0.80666129     1.99177473     0.64230410
H      0.07511094     1.98977022    -0.97632925
H     -0.94521169     1.89091294     0.46434050
H     -0.76454800    -0.45940627    -0.40826065
H      1.26670453    -1.37707687    -2.06841224
H      3.41140023    -0.78998878     0.49998425
H      2.89254599     0.88134532     0.09353864
H     -0.46780858    -1.34185382     2.80461536
H     -0.66860222    -2.36641411     1.37227648
H      0.79527790    -2.50830109     2.36938514
      18
Molecule      11078 -1708.91975480   CC1C2(O)CCC12O
C     -0.03639102     1.53330766     0.02678304
C      0.13543915     0.02886602     0.09649900
C      1.40417414    -0.76649632    -0.20147056
O      1.42485802    -1.78312460    -1.14226489
C      2.65155183    -0.05387503     0.32633252
C      2.01713717    -0.05671554     1.75957740
C      0.78778975    -0.76336696     1.20338616
O      0.15881610    -1.71795913     1.98227821
H      0.83807434     2.06405984     0.41339460
H     -0.19363331     1.86815238    -1.00500037
H     -0.90215646     1.85779127     0.61471253
H     -0.71719241    -0.52617037    -0.30129464
H      1.33379767    -1.39286752    -2.01898732
H      3.53388258    -0.69481509     0.26879465
H      2.89318194     0.92301791    -0.10629327
H      2.56594539    -0.70186310     2.44852820
H      1.85249476     0.91398950     2.23674478
H     -0.60856043    -2.05043698     1.50569296
      16
Molecule      11079 -1524.14143403   OC1C2(O)CCC12O
O     -0.15823847     1.40860695    -0.09046980
C     -0.12179421     0.01237709     0.02324734
C     -0.44908137    -0.75220630     1.27143043
O      0.48964308    -1.62776662     1.77996078
C     -1.53336161    -0.03579222     2.07686312
C     -2.47366760    -0.06763406     0.82693264
C     -1.38715197    -0.78836827     0.02528461
O     -1.63893667    -1.80538664    -0.87718762
H      0.58939676     1.76727827     0.39958901
H      0.67094289    -0.48068924    -0.54347807
H      0.02421032    -2.36474409     2.19164590
H     -1.91502736    -0.64931185     2.89787846
H     -1.27016295     0.95257370     2.46373951
H     -3.34654769    -0.70557170     0.98000972
H     -2.79007716     0.90459289     0.44165231
H     -1.59938634    -1.44307297    -1.76906633
      22
Molecule      11080 -2086.37297551   CC12CCC1(C)CC2
C     -0.25784608     1.54012196     0.06630192
C     -0.00782051     0.04860819     0.01357381
C      1.08363762    -0.45388349    -0.97803755
C      1.82091783    -1.19145601     0.17832055
C      0.69933896    -0.78514283     1.16983247
C      1.10978902    -0.21106417     2.50844022
C     -0.50764273    -1.77011022     1.15952536
C     -1.23443265    -0.89746571     0.09414872
H      0.67665305     2.10414822     0.16794110
H     -0.74999752     1.88515499    -0.85220821
H     -0.90571497     1.81214362     0.90755760
H      0.71036737    -1.09292497    -1.78398474
H      1.66896721     0.35068518    -1.43192153
H      1.97966667    -2.26690241     0.05172433
H      2.78499640    -0.73510194     0.42249013
H      1.84154620     0.59704727     2.39473728
H      0.25031573     0.19092639     3.05748848
H      1.56875417    -0.98340309     3.13912658
H     -0.26322372    -2.79013232     0.84796511
H     -1.03505332    -1.82892544     2.11573192
H     -2.12448238    -0.40064005     0.49201937
H     -1.51538132    -1.39543779    -0.83907386
      20
Molecule      11081 -1901.39134167   CC12CCC1(C)OC2
C     -0.25607536     1.56062400    -0.00081062
C      0.00988142     0.07296678     0.00263336
C      1.07183278    -0.49870875    -0.98140971
C      1.75074934    -1.28545513     0.18214139
C      0.68367439    -0.74203906     1.16625035
C      1.09352435    -0.22533204     2.52023438
O     -0.45989794    -1.63219903     1.23615865
C     -1.17221423    -0.88890977     0.22325832
H      0.67606271     2.13421954     0.04893301
H     -0.77590092     1.86219076    -0.91881148
H     -0.88203089     1.86099369     0.84669567
H      0.67188983    -1.10082140    -1.80203724
H      1.71344613     0.27588769    -1.40987010
H      1.74524566    -2.37428962     0.10005728
H      2.76893220    -0.95100095     0.40032912
H      1.91217180     0.49658020     2.43476765
H      0.25273383     0.25581336     3.02907900
H      1.43772306    -1.05476666     3.14899499
H     -2.07364091    -0.41521080     0.63672719
H     -1.46302284    -1.51559908    -0.63033470
      20
Molecule      11082 -1901.30662789   CC12CCC1(O)CC2
C     -0.27017143     1.52147741     0.15753233
C      0.02029028     0.04436327     0.02156418
C      1.11253328    -0.40380189    -0.98955283
C      1.79259481    -1.27843337     0.10933366
C      0.73025025    -0.80486270     1.14079321
O      1.19547303    -0.16187365     2.29598732
C     -0.51719073    -1.71451332     1.26581652
C     -1.18639911    -0.94172367     0.08707364
H      0.65126502     2.09635551     0.29741637
H     -0.77230826     1.90398225    -0.73997064
H     -0.91997990     1.72314139     1.01579161
H      0.74719470    -0.93797758    -1.87109549
H      1.74562921     0.42064498    -1.32865707
H      1.82726509    -2.35531193    -0.08063200
H      2.79555470    -0.93469368     0.37357486
H      1.62194677    -0.81848330     2.85834028
H     -0.36050725    -2.78905053     1.13073541
H     -1.02895706    -1.54828395     2.21719201
H     -2.13165328    -0.46344066     0.35598966
H     -1.34800226    -1.52624276    -0.82280101
      18
Molecule      11083 -1714.98337880   CC12CCC1(O)CO2
C      0.15605316     1.56147195    -0.05806213
C      0.05263095     0.06659584     0.06428973
C      0.66201951    -0.86234710    -1.02042890
C      1.32612082    -1.73103248     0.09665540
C      0.69487833    -0.81625229     1.17903038
O      1.51923828    -0.26213680     2.16013528
C     -0.75971464    -1.16509999     1.55215034
O     -1.27306602    -0.38749666     0.44605204
H      1.18839460     1.86318042    -0.25956227
H     -0.47280482     1.91658000    -0.88245561
H     -0.17565251     2.04967720     0.86233691
H     -0.09574856    -1.36263843    -1.62571789
H      1.38295411    -0.37260288    -1.67982530
H      1.04572931    -2.78711250     0.13269605
H      2.41635887    -1.65296506     0.09658116
H      2.00348387    -0.97353638     2.59293993
H     -1.05978129    -2.21961488     1.49795241
H     -1.06344561    -0.74370971     2.51886746
      18
Molecule      11084 -1714.54286716   CC12COC1(C)CO2
C     -0.31591099     1.48378572    -0.01525386
C      0.02430044     0.01948088     0.00076349
C      1.16096145    -0.54688045    -0.87019453
O      1.65465860    -1.35314255     0.22882530
C      0.65837077    -0.83324261     1.13908791
C      1.23140650    -0.38817281     2.45579305
C     -0.64656725    -1.64787911     1.06923371
O     -1.13980748    -0.83813223    -0.02743078
H      0.58514951     2.09780825     0.07749781
H     -0.81002021     1.74413117    -0.95825495
H     -0.99959424     1.73333044     0.80110502
H      0.82792258    -1.14758697    -1.72329434
H      1.91489763     0.18155220    -1.19634813
H      2.03288756     0.34053559     2.30492027
H      0.45981591     0.06039647     3.08901136
H      1.65441492    -1.24637731     2.99032174
H     -0.51496324    -2.70033213     0.79616507
H     -1.30199258    -1.56747531     1.94636973
      18
Molecule      11085 -1713.69823941   OC12CCC1(O)CC2
O     -0.05437249     1.41806919    -0.18406554
C     -0.00556131     0.03247888    -0.02392885
C      0.34231527    -0.50713505     1.39974048
C     -1.06225826    -1.18265014     1.49931589
C     -1.33401030    -0.80535416     0.02479743
O     -2.55180077    -0.21143180    -0.31005948
C     -0.70971777    -1.78509548    -1.01894662
C      0.52244392    -0.84012734    -1.18589721
H      0.84504294     1.75920460    -0.12156444
H      1.19544025    -1.18992890     1.43947577
H      0.49532065     0.29622401     2.12330395
H     -1.08758113    -2.24592900     1.75498419
H     -1.73097418    -0.63566666     2.16838213
H     -3.23384759    -0.89227284    -0.28777525
H     -0.48599366    -2.78525558    -0.63784882
H     -1.31874595    -1.87575509    -1.92072610
H      0.48907723    -0.28984723    -2.12934893
H      1.51367723    -1.28642885    -1.06407466
      16
Molecule      11086 -1658.09525287   C#CC1CC(C1)C#C
C     -0.72152878    -0.72484516    -0.86779002
C     -0.27132733     0.25946193    -0.34284754
C      0.28563699     1.42591486     0.30779327
C      0.15003756     1.56081995     1.85747543
C      1.60943410     2.12653459     1.90943263
C      1.83427821     1.52414215     0.48144977
C      1.68149974     3.57504272     1.95903440
C      1.72948373     4.77672664     1.98578368
H     -1.12358864    -1.58832838    -1.33676425
H     -0.08607368     2.33721392    -0.17146220
H     -0.64670634     2.20282568     2.23389784
H      0.09105607     0.58136964     2.33635270
H      2.23988936     1.69714780     2.69254758
H      2.28956088     0.53348941     0.54016652
H      2.37840300     2.13694578    -0.23762348
H      1.77958596     5.83678119     2.01884312
      15
Molecule      11087 -1575.91598530   C#CC1CC(C1)C#N
C     -0.62684460    -0.89783514    -0.75388122
C     -0.23931984     0.14865177    -0.30571206
C      0.24383694     1.39184518     0.25480329
C      0.09355835     1.62812701     1.79171021
C      1.52676829     2.25527197     1.81048949
C      1.78470570     1.59056658     0.41787332
C      1.52948348     3.71009210     1.77409671
N      1.52361652     4.86597624     1.73550154
H     -0.97527840    -1.81642427    -1.15702180
H     -0.18035284     2.24108817    -0.29069992
H     -0.73243784     2.25803794     2.12175750
H      0.07934735     0.68546907     2.34109581
H      2.17798913     1.92230849     2.62122310
H      2.30004764     0.63618556     0.53705184
H      2.29335704     2.19089769    -0.33636335
      14
Molecule      11088 -1448.87857583   C#CC1CC(N1)C#N
C     -0.16364229    -1.20188369    -0.20172208
C     -0.08041161    -0.00757621    -0.08530775
C      0.06186097     1.43514400     0.05179229
C     -0.17857869     1.97378117     1.49754025
C      1.37109353     2.00502475     1.62769345
N      1.46970352     1.92571262     0.15189134
C      1.98639806     3.18836337     2.22823909
N      2.46392055     4.11884703     2.71978549
H     -0.24807375    -2.25517833    -0.31105601
H     -0.50189767     1.94324182    -0.73693690
H     -0.61741922     2.97094099     1.49812811
H     -0.71072792     1.32080815     2.18592709
H      1.74367171     1.11664300     2.15404388
H      2.17405451     1.28420139    -0.19724917
      14
Molecule      11089 -1466.74690796   C#CC1CC(O1)C#C
C     -0.43014327    -1.11516899    -0.50967961
C     -0.11671223     0.00763054    -0.21650816
C      0.24683712     1.36725785     0.14323396
C     -0.13767042     1.84816302     1.56742174
C      1.39183759     1.98892644     1.78701143
O      1.66125729     1.52813779     0.43537847
C      1.90174056     3.32268364     2.05400146
C      2.31393792     4.42811278     2.28418764
H     -0.70202925    -2.10727707    -0.77434944
H     -0.05700776     2.05661225    -0.65413553
H     -0.69415193     2.78363002     1.59965336
H     -0.62191308     1.09754241     2.19023047
H      1.80141165     1.28116323     2.51820302
H      2.68534333     5.40275234     2.48514982
      13
Molecule      11090 -1382.69326960   C#CC1CC(O1)C#N
C     -0.43414997    -1.11605200    -0.51184809
C     -0.10968423     0.00074630    -0.20940830
C      0.26272450     1.35149055     0.16156519
C     -0.13392411     1.83931222     1.58201032
C      1.39049847     2.01884741     1.79156971
O      1.68003725     1.49368780     0.48269797
C      1.85457151     3.39941424     1.96156302
N      2.20682362     4.49035481     2.10689142
H     -0.71610352    -2.10314391    -0.78587116
H     -0.01266141     2.05266193    -0.63494882
H     -0.72795807     2.75102597     1.61521746
H     -0.57959965     1.07267863     2.21338455
H      1.83149929     1.39920827     2.58017762
      14
Molecule      11091 -1492.68689439   N#CC1CC(C1)C#N
N     -0.06925786    -1.20792844    -0.05877493
C     -0.00995739    -0.05435060    -0.00738111
C      0.07816978     1.39618887     0.07347689
C     -0.12890290     1.95761565     1.51956212
C      1.42100894     2.05731604     1.67101546
C      1.54719381     1.93376650     0.12055901
C      1.96919828     3.24172471     2.30757001
N      2.39245056     4.19919575     2.79818439
H     -0.55859162     1.83501715    -0.69688305
H     -0.59740230     2.94224824     1.49023587
H     -0.65318008     1.32240239     2.23255309
H      1.81919309     1.16607773     2.16325863
H      2.33161309     1.27993248    -0.25878980
H      1.61854459     2.91071797    -0.35936717
      13
Molecule      11092 -1364.70006309   N#CC1CC(N1)C#N
N     -0.08926243    -1.19659034    -0.13718421
C     -0.03780573    -0.04519184    -0.04389917
C      0.07221623     1.41251174     0.06892757
C     -0.16631382     1.94492449     1.51551962
C      1.38521108     2.01627919     1.62677016
N      1.46154632     1.92589245     0.14950496
C      1.97541348     3.22302864     2.20361713
N      2.43244119     4.17318207     2.67594759
H     -0.52051994     1.87651223    -0.72452744
H     -0.63222275     2.92918865     1.51218741
H     -0.67527155     1.28247644     2.21208284
H      1.78874159     1.14281890     2.15496882
H      2.18796756     1.32439848    -0.22395041
      12
Molecule      11093 -1297.22271487   N#CC1CC(O1)C#N
N     -0.48078139    -1.02976653    -0.52935079
C     -0.17188508     0.04765580    -0.24933312
C      0.19532661     1.41587989     0.11813401
C     -0.15421718     1.85491608     1.56388676
C      1.38168423     1.97950057     1.73886379
O      1.61140361     1.56040644     0.37385881
C      1.89526570     3.32336528     2.00745875
N      2.28528560     4.38714438     2.23311544
H     -0.13861213     2.10103507    -0.66819180
H     -0.70817011     2.78916257     1.63260557
H     -0.62047601     1.09080565     2.18286443
H      1.82599493     1.27601726     2.45085956
      16
Molecule      11094 -1632.51043680   O=CC1CC(C1)C#C
O     -0.07024016    -0.07586486    -0.15573947
C     -0.05001009     1.11281343     0.03493524
C      1.18957046     1.96478203     0.04655782
C      1.05376041     3.24392236    -0.84270924
C      0.73684826     4.08847746     0.43299832
C      1.27009383     2.90069256     1.29665605
C      1.36318542     5.38532819     0.57763077
C      1.90707599     6.45179571     0.69368664
H     -0.99791624     1.67459278     0.22247654
H      2.05376862     1.32732058    -0.14321692
H      2.01195095     3.52172877    -1.28423653
H      0.29175107     3.23443771    -1.62561065
H     -0.34664407     4.18674699     0.55832096
H      0.67559122     2.62532371     2.17097834
H      2.30422778     3.05795763     1.60663636
H      2.38011556     7.39677549     0.79748584
      15
Molecule      11095 -1549.71181738   O=CC1CC(C1)C#N
O      0.04465493    -0.09681090    -0.17050679
C      0.00414257     1.08950518     0.02415629
C      1.20450079     1.99944856     0.04869108
C      1.01904123     3.27393029    -0.83827809
C      0.67088763     4.09917454     0.44006579
C      1.23626737     2.92956523     1.30537939
C      1.27641121     5.41110543     0.58944467
N      1.77986804     6.44565678     0.70459494
H     -0.97059905     1.60531550     0.20578708
H      2.09915025     1.40510568    -0.13745260
H      1.96184186     3.58908865    -1.28685894
H      0.25093367     3.24051129    -1.61364499
H     -0.41112156     4.19474481     0.56507285
H      0.63396743     2.63323917     2.16661492
H      2.25801672     3.11953630     1.63607311
      14
Molecule      11096 -1425.55593139   O=CC1CC(N1)C#N
O     -0.15668282     0.05051765     0.00073512
C      0.02226259     1.22626351    -0.19625529
C      1.34294432     1.92104194     0.05215110
C      1.35761756     2.73821555     1.38122121
C      2.17638864     1.54456111     1.95803176
N      2.40792117     1.05133610     0.57716498
C      3.38738704     1.86685868     2.71287320
N      4.33097734     2.13659629     3.32284266
H     -0.79128382     1.88351852    -0.57662131
H      1.61385996     2.48638575    -0.84936395
H      1.93574321     3.65827598     1.30768458
H      0.39919076     2.93986766     1.86023281
H      1.55221050     0.88240165     2.57027583
H      2.19903260     0.06322220     0.45871751
      14
Molecule      11097 -1442.21819032   O=CC1CC(O1)C#C
O     -0.83968651     1.50397526    -0.43505912
C      0.10168902     0.80861389    -0.15514082
C      1.47360038     1.33939243     0.21607820
C      1.51638136     2.66259087     0.99482682
C      2.04462117     1.78889278     2.16723972
O      2.01418663     0.59286602     1.33051192
C      3.36780698     2.09429018     2.67836984
C      4.45985787     2.36245013     3.10246242
H      0.03566179    -0.30199743    -0.13371828
H      2.12575454     1.27582904    -0.66770231
H      2.23049870     3.39726540     0.62721839
H      0.54288743     3.12715274     1.15009406
H      1.33657552     1.68456180     2.99846756
H      5.42527295     2.59356892     3.48063332
      13
Molecule      11098 -1356.49537678   O=CC1CC(O1)C#N
O     -0.37200275     0.20037939    -0.04632957
C      0.03545131     1.29707181    -0.31512479
C      1.37289975     1.85127952     0.13358164
C      1.29555356     2.70539789     1.43096703
C      2.13703488     1.55127429     2.03878234
O      2.21704212     0.87898730     0.76843692
C      3.44993046     1.92204621     2.57087341
N      4.47610466     2.23370103     3.00058595
H     -0.56680259     2.02616199    -0.90674750
H      1.86938143     2.34033229    -0.71483831
H      1.80737171     3.66479234     1.38047067
H      0.30469103     2.83113284     1.86749657
H      1.60913848     0.94208490     2.78105739
      15
Molecule      11099 -1524.40687054   O=CN1CC(C1)C#C
O      0.13740806     0.04523094     0.63230279
C      0.12151818     1.23401243     0.38761346
N      1.15787018     1.91551243    -0.14888714
C      2.52207755     1.46977713    -0.41948760
C      2.87341338     2.94805294    -0.81360078
C      1.41965369     3.33845313    -0.36588928
C      3.97007007     3.58054063    -0.11428214
C      4.87570398     4.10275820     0.47903836
H     -0.75662022     1.88839976     0.56770941
H      3.04563347     1.10081050     0.46729349
H      2.60533336     0.73285971    -1.22284691
H      2.99817933     3.05488792    -1.89381856
H      0.80427482     3.80668621    -1.14041953
H      1.38793921     3.94550034     0.54455529
H      5.67956821     4.56403311     0.99765462
      14
Molecule      11100 -1440.63812148   O=CN1CC(C1)C#N
O      0.12419612     0.03505653     0.58559527
C      0.10219364     1.22461228     0.35341755
N      1.14760259     1.91346240    -0.16353957
C      2.51622539     1.46452145    -0.40176356
C      2.87979201     2.94646067    -0.76414827
C      1.41794913     3.33845964    -0.35237075
C      3.95263512     3.56275306    -0.00581422
N      4.80233376     4.05436852     0.60423542
H     -0.78035929     1.87358875     0.52620754
H      3.01406556     1.07627705     0.49152607
H      2.62370913     0.74597956    -1.21813223
H      3.06267827     3.08371681    -1.83101953
H      0.83393016     3.81966613    -1.14233841
H      1.35892736     3.93611912     0.56282872
      16
Molecule      11101 -1606.81643408   O=CC1CC(C1)C=O
O      0.05585700    -0.13992624    -0.14251207
C      0.00577821     1.04925875     0.03649074
C      1.19721512     1.96962981     0.04429743
C      0.99023304     3.23394640    -0.85071665
C      0.62965051     4.07542222     0.41215799
C      1.21697625     2.92232154     1.28299734
C      1.30068665     5.41579183     0.53660871
O      0.74067431     6.45933773     0.74852851
H     -0.97171347     1.55965361     0.21491395
H      2.09594323     1.37873397    -0.13750728
H      1.93279624     3.55250781    -1.30475846
H      0.22959314     3.18040055    -1.63273289
H     -0.44625238     4.20294385     0.54511505
H      0.63231819     2.62691699     2.15701148
H      2.24195064     3.12762113     1.60446311
H      2.41089526     5.37260554     0.41232327
      15
Molecule      11102 -1484.69430628   O=CC1CC(N1)C=O
O     -0.17504673     0.16465255    -0.32543691
C     -0.09118355     1.35217494    -0.13174687
C      1.20596635     2.06001937     0.17351161
C      1.35737822     2.41370955     1.68773517
C      2.41798944     1.29018630     1.72384744
N      2.38478403     1.17469993     0.23846517
C      3.79909951     1.67174322     2.21524312
O      4.02853190     2.59377186     2.95394293
H     -0.98873030     2.00981473    -0.15795496
H      1.30927647     2.90723975    -0.51851940
H      1.77434096     3.40131038     1.88388783
H      0.47154699     2.26552926     2.30668332
H      2.09515496     0.38460283     2.25745181
H      2.15633449     0.24275463    -0.09880910
H      4.61116707     1.02720361     1.80917982
      14
Molecule      11103 -1415.21457534   O=CC1CC(O1)C=O
O     -0.44673825     0.22716716    -0.08775139
C      0.02389108     1.30627083    -0.32280716
C      1.37891347     1.78427846     0.15379711
C      1.31907565     2.68962833     1.41865436
C      2.15456177     1.53834854     2.05081940
O      2.14647570     0.78899954     0.83395252
C      3.53314862     1.96227663     2.51072759
O      4.54743024     1.79260091     1.89132967
H     -0.52881803     2.07932077    -0.90885714
H      1.92323420     2.22408831    -0.69398540
H      1.82876667     3.64935028     1.32882055
H      0.32786824     2.83601072     1.84877211
H      1.64954853     1.00827551     2.87083832
H      3.52088977     2.48703120     3.49613368
      15
Molecule      11104 -1499.44454386   O=CC1CN(C1)C=O
O     -0.84895701     1.63636787    -0.45215192
C      0.02186527     1.28779978     0.30256409
C      1.45968402     1.73431297     0.21878804
C      1.77872667     2.80302122    -0.85949449
N      2.13902318     3.72376876     0.22573521
C      1.86097801     2.78935423     1.31259033
C      2.28359871     5.06717736     0.29080511
O      2.37535769     5.69313197     1.32651467
H     -0.19509391     0.60384664     1.15384112
H      2.10977230     0.85556717     0.21737478
H      2.60675662     2.55599610    -1.53097478
H      0.90276354     3.10331312    -1.44182246
H      1.05545193     3.11839054     1.97827906
H      2.73533872     2.52871948     1.91585833
H      2.32145609     5.52995538    -0.71650561
      15
Molecule      11105 -1515.17620625   CN=C1CC(O1)C#C
C     -0.13955497     1.44604432     0.32070735
N     -0.24676016    -0.00659099     0.31993710
C      0.62529813    -0.68782184     0.89560090
C      0.85952148    -2.16629556     1.10455896
C      2.14328910    -1.69384855     1.84215487
O      1.77063430    -0.29608439     1.58447091
C      2.26457804    -1.99970120     3.25226699
C      2.36585733    -2.27403728     4.41756938
H      0.74002597     1.83122977     0.84913853
H     -0.11278987     1.80210264    -0.71491775
H     -1.03926685     1.86924991     0.78037825
H      0.12346068    -2.66314532     1.73698084
H      1.02507059    -2.74759250     0.19667324
H      3.07242209    -1.92359312     1.31193582
H      2.45745340    -2.51023269     5.44927699
      14
Molecule      11106 -1430.11478768   CN=C1CC(O1)C#N
C      0.30245055     1.44304388    -0.01657862
N      0.38536562    -0.00944805     0.05532812
C      0.47228634    -0.68358890    -0.98572210
C      0.57194926    -2.15903336    -1.30693409
C      0.57359241    -1.66571037    -2.77894652
O      0.49917133    -0.28474820    -2.33067506
C      1.77573549    -1.93289850    -3.56372002
N      2.72166016    -2.16785172    -4.18374871
H      1.13310076     1.87230680     0.55293188
H      0.32749677     1.84343075    -1.03612237
H     -0.62266882     1.76879955     0.47018322
H      1.49103393    -2.64280062    -0.97555884
H     -0.29082306    -2.76097201    -1.02044592
H     -0.31363148    -1.93191489    -3.35973240
      15
Molecule      11107 -1489.00529633   CN=C1CC(O1)C=O
C      0.25588322     1.45178317    -0.02139066
N      0.36272935     0.00150493     0.06351922
C      0.47813823    -0.66876427    -0.98020700
C      0.60982610    -2.14558547    -1.28999335
C      0.65436830    -1.64160682    -2.76182048
O      0.51856278    -0.27409783    -2.31669590
C      1.94701681    -1.91796681    -3.49397645
O      2.84566566    -1.13251883    -3.62087301
H      1.06452423     1.90151500     0.56426290
H      0.29967868     1.84481896    -1.04325200
H     -0.68647796     1.76691961     0.43942544
H      1.52364920    -2.61334966    -0.91857483
H     -0.25306636    -2.75621837    -1.02263544
H     -0.19790565    -1.95135060    -3.37825750
H      2.00352384    -2.95534000    -3.90005880
      19
Molecule      11108 -1802.83909703   CCC1CC(O1)=NC
C      0.07404621     1.63861938     0.06230202
C      0.42631543     0.15356846     0.18626617
C      0.60764773    -0.52020661    -1.15925061
C      0.64873908    -2.06373022    -1.20866852
C     -0.62419054    -1.91802782    -2.01190603
O     -0.63697224    -0.53109412    -1.94348171
N     -1.41369904    -2.71147133    -2.56794092
C     -2.56593380    -2.18039160    -3.28307545
H      0.87108735     2.19426294    -0.44376817
H     -0.84454888     1.76670946    -0.51712325
H     -0.07654289     2.09097414     1.04655037
H      1.35690219     0.02692951     0.75513290
H     -0.35812426    -0.37608028     0.74095355
H      1.39227728    -0.02923698    -1.74563444
H      1.48530483    -2.51013231    -1.74860430
H      0.52806007    -2.56486938    -0.24566800
H     -2.63383083    -1.08617485    -3.27674882
H     -2.53119146    -2.52384134    -4.32296188
H     -3.48152505    -2.59124806    -2.84309121
      17
Molecule      11109 -1614.14323464   CN=C1CC(CO)O1
C     -0.04788015     1.52301423    -0.34896481
N     -0.04442955     0.06878742    -0.42172399
C     -1.00038112    -0.57245271     0.06028985
C     -1.35993414    -2.03808799     0.17303063
C     -2.62326062    -1.51264092     0.88460988
C     -2.78698350    -1.80457297     2.36247495
O     -3.74933819    -0.95347503     2.94872769
O     -2.15809394    -0.12924133     0.69849691
H      0.84585260     1.85598563     0.18998766
H      0.02130227     1.93103270    -1.36320183
H     -0.93267200     1.94663905     0.14040025
H     -1.52070056    -2.54519114    -0.77925516
H     -0.68131668    -2.63052092     0.79110521
H     -3.56696690    -1.65302645     0.35027524
H     -3.14118409    -2.83248908     2.49933414
H     -1.80658719    -1.71718860     2.85904633
H     -3.46578750    -0.05032144     2.76320793
      20
Molecule      11110 -1940.74246047   CCC1CC(C1)C#C
C      0.48806793     1.27862115    -0.53281293
C      0.08188411    -0.15916086    -0.19708708
C     -1.32452815    -0.26827067     0.39483370
C     -2.48452609    -0.08917885    -0.63030220
C     -2.65509758    -1.64324450    -0.67834929
C     -1.80912662    -1.72700837     0.63477300
C     -3.99379418    -2.19420894    -0.67957119
C     -5.11231572    -2.63724682    -0.65961568
H      1.49454271     1.31839393    -0.96067355
H     -0.19811045     1.72988828    -1.25741811
H      0.48133726     1.90850280     0.36372330
H      0.15152853    -0.78190059    -1.09973201
H      0.79815564    -0.58428044     0.51840324
H     -1.39366709     0.38219541     1.27260262
H     -3.36161479     0.39161423    -0.19216908
H     -2.25110251     0.40257920    -1.57830421
H     -2.08775304    -2.05829333    -1.51763834
H     -1.04493257    -2.50798190     0.67249886
H     -2.45119509    -1.81776095     1.51345061
H     -6.09767703    -3.03202452    -0.64825906
      19
Molecule      11111 -1859.19697746   CCC1CC(C1)C#N
C     -0.62032988     1.31731172    -0.12761558
C     -0.12140129    -0.12294451     0.01827019
C      1.00777177    -0.27076485     1.03946050
C      0.56177241    -0.17867974     2.53064289
C      0.62491670    -1.73722880     2.61972230
C      1.45477229    -1.73955534     1.29585124
C      1.22346310    -2.32935085     3.80302897
N      1.71879315    -2.78739248     4.74259101
H      0.18576583     1.98092272    -0.45925966
H     -1.43000426     1.38380020    -0.86042557
H     -1.00051248     1.70905808     0.82186604
H     -0.95916686    -0.77747668     0.29668083
H      0.23617578    -0.48768533    -0.95341187
H      1.82397470     0.40762146     0.77384170
H      1.31281502     0.29066937     3.16875734
H     -0.41054764     0.27254399     2.74103102
H     -0.36198534    -2.18164743     2.46698364
H      1.16827154    -2.48680337     0.55213817
H      2.52472424    -1.82825985     1.49339625
      18
Molecule      11112 -1733.30038020   CCC1CC(N1)C#N
C      0.33484247     1.37649706     0.40697123
C      0.06601217    -0.11183938     0.16326191
C     -1.32805925    -0.38720040    -0.39969444
C     -1.72373764    -1.88747156    -0.45564532
C     -2.59537657    -1.60124154     0.80304448
N     -2.47153703    -0.15430876     0.52757486
C     -3.96657882    -2.11534037     0.81514482
N     -5.04147076    -2.53999074     0.82509875
H      1.34233617     1.53645657     0.80160916
H      0.24230203     1.95032670    -0.52130361
H     -0.37004461     1.80354630     1.12926310
H      0.80491064    -0.50679091    -0.54632990
H      0.20287847    -0.67595766     1.09617545
H     -1.45199554     0.16006813    -1.34198217
H     -2.32107280    -2.15229886    -1.32774426
H     -0.92153711    -2.61406441    -0.32237016
H     -2.10269167    -1.93954087     1.72438182
H     -2.28300392     0.42601787     1.33837815
      18
Molecule      11113 -1753.75969893   CCC1CC(O1)C#C
C      0.10641610     1.46952958    -0.36527481
C      0.02845940    -0.04468210    -0.15033916
C      0.39429849    -0.44828956     1.26680970
C      0.64569377    -1.94305550     1.55626805
C      2.07795200    -1.48867883     1.94801959
O      1.77092697    -0.11579118     1.59893508
C      2.46145208    -1.66102316     3.34085990
C      2.77443574    -1.81705813     4.49102924
H      1.11070029     1.83505268    -0.13334592
H     -0.12460904     1.73522600    -1.40092939
H     -0.60154587     1.99831348     0.28240854
H     -0.98604727    -0.41019804    -0.35991594
H      0.70197686    -0.55874218    -0.84769245
H     -0.28900004     0.03016601     1.98271636
H      0.06345544    -2.38195397     2.36559702
H      0.60711058    -2.59110031     0.67872104
H      2.87057922    -1.88236009     1.29924146
H      3.05620043    -1.94959704     5.50640536
      17
Molecule      11114 -1670.39506597   CCC1CC(O1)C#N
C     -0.33656525     1.48071700     0.06761014
C     -0.10544745    -0.03326620     0.05223956
C      0.90087152    -0.45549891    -0.99994223
C      1.03054284    -1.95835111    -1.33468921
C      0.63597691    -1.52729119    -2.77038246
O      0.44053709    -0.16602770    -2.35646083
C      1.68715162    -1.66587090    -3.78609451
N      2.51744406    -1.79005193    -4.58028819
H      0.58669592     2.01984918     0.30565673
H     -0.68409942     1.82488458    -0.91047369
H     -1.08731374     1.75627261     0.81345795
H      0.26196337    -0.37517897     1.02915713
H     -1.05079490    -0.55813115    -0.13384194
H      1.86672111     0.03732876    -0.82576410
H      2.02050939    -2.39956592    -1.22769158
H      0.28659001    -2.59441748    -0.85277058
H     -0.28666969    -1.96913900    -3.16377417
      18
Molecule      11115 -1731.92299692   CCN1CC(C1)C#N
C      0.00887366     1.53588115    -0.00559522
C      0.03499412     0.01152347     0.07314714
N     -1.30423322    -0.54559264     0.13385008
C     -2.09247579    -0.36341376     1.36763140
C     -2.67370301    -1.79185688     1.15284314
C     -1.44497711    -2.00907909     0.22168241
C     -2.83078001    -2.65595563     2.30624931
N     -2.94695706    -3.34330500     3.22877256
H      1.02521899     1.93439746    -0.07332009
H     -0.55636245     1.86689734    -0.88138537
H     -0.45860558     1.97075218     0.88425773
H      0.52234133    -0.39910360    -0.81962837
H      0.64228785    -0.30901485     0.94299661
H     -1.47751185    -0.31455102     2.28046320
H     -2.80045915     0.46946765     1.36148357
H     -3.60403117    -1.76047045     0.58255865
H     -1.61844630    -2.52365375    -0.72778521
H     -0.61902993    -2.50120500     0.75900209
      18
Molecule      11116 -1749.09918610   COC1CC(C1)C#C
C     -0.75746862     1.47332644    -0.09538732
O     -0.32867752     0.25766046     0.47707371
C     -1.06877255    -0.84999578     0.04636226
C     -0.78896744    -1.43824467    -1.36700856
C     -0.82149563    -2.86906689    -0.72412388
C     -0.62328370    -2.18299411     0.67223310
C     -2.08720552    -3.56182493    -0.87680292
C     -3.14255964    -4.12593189    -1.00032333
H     -0.13657643     2.26813638     0.32464600
H     -0.64319053     1.47708840    -1.18987059
H     -1.81257960     1.68298104     0.14076648
H     -2.14607547    -0.67443158     0.18870255
H     -1.49969809    -1.23974467    -2.17009323
H      0.22366420    -1.18399231    -1.69155380
H     -0.00301982    -3.52555898    -1.03033189
H      0.43651957    -2.13627262     0.93406841
H     -1.19608900    -2.57578909     1.51265565
H     -4.06906285    -4.63220251    -1.11182310
      17
Molecule      11117 -1667.37047033   COC1CC(C1)C#N
C     -0.60065057     1.50476853    -0.07187414
O     -0.22961791     0.24524009     0.44897278
C     -1.07621615    -0.79289572     0.05430233
C     -0.90226403    -1.40299913    -1.36889852
C     -1.00047210    -2.82563348    -0.71985190
C     -0.71269455    -2.15825786     0.66785176
C     -2.32105313    -3.42743402    -0.82263652
N     -3.37456450    -3.89811831    -0.90255984
H      0.10469159     2.23882475     0.32357154
H     -0.55434979     1.52613533    -1.17077787
H     -1.61929912     1.78481531     0.23700766
H     -2.12903802    -0.53093158     0.24022789
H     -1.63132791    -1.15673450    -2.14139619
H      0.11009116    -1.22677097    -1.74035142
H     -0.25785315    -3.55097903    -1.05779458
H      0.35524724    -2.19663016     0.89294661
H     -1.28503236    -2.50850436     1.52680377
      18
Molecule      11118 -1751.85834524   OCC1CC(C1)C#C
O      0.41522972     1.07798812    -0.71764813
C      0.15201588    -0.24807514    -0.28509238
C     -1.23501983    -0.27128813     0.33438995
C     -2.38679537    -0.08164277    -0.69084573
C     -2.61952706    -1.62973810    -0.68515416
C     -1.76108729    -1.70499102     0.62230734
C     -3.97855227    -2.12702846    -0.64916064
C     -5.11308364    -2.52449383    -0.59882220
H      1.28062191     1.09413567    -1.13642525
H      0.20062978    -0.95744198    -1.12885380
H      0.89141885    -0.58179736     0.46157713
H     -1.24878926     0.41839420     1.18195855
H     -3.24078671     0.44835477    -0.26490934
H     -2.12412877     0.37594405    -1.64642652
H     -2.08150696    -2.09700361    -1.51636966
H     -1.02451779    -2.51167321     0.67588835
H     -2.39305240    -1.74644320     1.51130724
H     -6.11321843    -2.87841677    -0.56090667
      17
Molecule      11119 -1670.22877596   OCC1CC(C1)C#N
O      0.33348153     1.12944254    -0.63307849
C      0.12284610    -0.20448346    -0.20166253
C     -1.30477626    -0.30399737     0.30988510
C     -2.38112348    -0.17232399    -0.80338317
C     -2.53506530    -1.72878374    -0.80290323
C     -1.77455456    -1.76397638     0.56344765
C     -3.87617748    -2.28392848    -0.84844310
N     -4.94974544    -2.71398872    -0.86651261
H      1.22964007     1.20275997    -0.97392569
H      0.27888471    -0.91976936    -1.02765629
H      0.81954817    -0.48465908     0.60508812
H     -1.42449741     0.38291609     1.15056426
H     -3.28924033     0.32134689    -0.45360932
H     -2.06415498     0.28622287    -1.74098916
H     -1.94052269    -2.18654701    -1.59785350
H     -1.00417129    -2.53258396     0.66428117
H     -2.46275425    -1.84266217     1.40654757
      16
Molecule      11120 -1544.40245977   OCC1CC(N1)C#N
O      0.21662542     1.17898631     0.56510578
C      0.12237432    -0.18256873     0.17841644
C     -1.26425490    -0.37760486    -0.41778133
C     -1.71283651    -1.85909184    -0.49788614
C     -2.54921547    -1.56087116     0.78476571
N     -2.38170321    -0.11611489     0.52069349
C     -3.93534743    -2.03214149     0.81910479
N     -5.02177163    -2.42543980     0.84528804
H      1.07369335     1.32479016     0.97579375
H      0.88371171    -0.45028319    -0.57194135
H      0.25940759    -0.85286156     1.04365995
H     -1.34248992     0.20823450    -1.33945698
H     -2.33788526    -2.07655250    -1.36313490
H     -0.94036468    -2.62288817    -0.39895636
H     -2.04851499    -1.92860852     1.69057601
H     -2.14709873     0.46501242     1.31880002
      16
Molecule      11121 -1565.54137125   OCC1CC(O1)C#C
O      0.28947368     1.26298372     0.44510228
C      0.20077161    -0.12021736     0.17603074
C     -1.16848249    -0.46667090    -0.38367463
C     -1.62145452    -1.93678701    -0.30741266
C     -2.64418682    -1.42800989     0.74595699
O     -2.19935344    -0.05571742     0.55903418
C     -4.05398394    -1.62079431     0.45575288
C     -5.21810960    -1.79599769     0.21344182
H     -0.48381368     1.47659102     0.98245688
H      0.98204988    -0.36183827    -0.55395972
H      0.38865843    -0.72265584     1.08126184
H     -1.31767876     0.03108132    -1.34871443
H     -2.07622207    -2.33222136    -1.21448129
H     -0.88035439    -2.64217199     0.07298693
H     -2.42911120    -1.76453672     1.76804176
H     -6.24845810    -1.94515766     0.00274022
      15
Molecule      11122 -1481.46326002   OCC1CC(O1)C#N
O      0.24875245     1.30659961     0.35739483
C      0.17225759    -0.08251683     0.12336815
C     -1.21769399    -0.47417898    -0.34274157
C     -1.61462478    -1.96261132    -0.26275650
C     -2.62191699    -1.49077055     0.81850997
O     -2.20092266    -0.12045649     0.67963802
C     -4.04158095    -1.67880850     0.50550744
N     -5.15708256    -1.84578756     0.25469569
H     -0.45592747     1.51899016     0.98145870
H      0.90825343    -0.32170770    -0.65284100
H      0.43184910    -0.66411098     1.02403607
H     -1.45858559     0.02970873    -1.28494840
H     -2.06623422    -2.38254603    -1.16000741
H     -0.83952970    -2.63377766     0.11032080
H     -2.43406188    -1.87244228     1.82870773
      20
Molecule      11123 -1915.76381854   CCC1CC(C1)C=O
C      0.17557509     1.50258294    -0.13327564
C      0.07090976    -0.01681028     0.03238091
C     -1.36660075    -0.51658757     0.10081331
C     -2.24140697    -0.44720633    -1.18400629
C     -2.76872052    -1.89299332    -0.89824511
C     -1.61443732    -2.04943642     0.14742291
C     -4.13045613    -1.89880488    -0.26310593
O     -5.06500649    -2.56533261    -0.62878939
H      1.21931676     1.82548948    -0.19248757
H     -0.32789848     1.83866448    -1.04629883
H     -0.28782926     2.02529876     0.71086361
H      0.58136282    -0.51562454    -0.80294268
H      0.60185693    -0.32634060     0.94250272
H     -1.88234069    -0.02380575     0.93371697
H     -2.98949599     0.34758320    -1.24813597
H     -1.63776702    -0.42592016    -2.09601502
H     -2.77263683    -2.59107059    -1.73677081
H     -0.78057269    -2.61809377    -0.27376372
H     -1.87733363    -2.48918715     1.11359807
H     -4.23004574    -1.21274911     0.61364562
      18
Molecule      11124 -1729.58364162   CCC1CC(O1)C=O
C      0.39950827     1.38904495    -0.05156808
C      0.16358374    -0.11376939     0.12310306
C     -1.24697592    -0.52874382    -0.25069041
C     -1.71744467    -1.94701156     0.14491532
C     -2.78862247    -1.20884003     0.96420913
O     -2.25032106     0.08345957     0.61816655
C     -4.22126941    -1.33301737     0.48015506
O     -4.69686854    -2.33471786     0.01222040
H      1.41135823     1.66859341     0.25556198
H      0.27101605     1.69153252    -1.09668079
H     -0.31143906     1.95915972     0.55304704
H      0.86342749    -0.68734592    -0.49946527
H      0.35115728    -0.40626910     1.16384962
H     -1.45482737    -0.26725887    -1.29773676
H     -2.11263455    -2.57828371    -0.65126344
H     -0.99488376    -2.51070083     0.73712950
H     -2.77733532    -1.37944522     2.05174110
H     -4.80510264    -0.39110058     0.58790948
      19
Molecule      11125 -1808.66426743   CCC1CN(C1)C=O
C      0.13279961     1.42828761    -0.25839711
C     -0.03571123    -0.06955499     0.01382844
C     -1.48822290    -0.48217713     0.21720420
C     -2.39968613    -0.48817721    -1.05386180
N     -2.61797194    -1.91838869    -0.83296053
C     -1.76693410    -2.01179168     0.35098581
C     -3.32850145    -2.86762138    -1.47550630
O     -3.38090254    -4.03456637    -1.14105726
H      1.18518153     1.68816051    -0.40542983
H     -0.41192112     1.73509520    -1.15823261
H     -0.24557051     2.02711781     0.57733240
H      0.38898419    -0.64915137    -0.81680408
H      0.53919375    -0.34947925     0.90588758
H     -1.93163129     0.09304785     1.03441803
H     -3.30753332     0.12197209    -0.99333179
H     -1.87747705    -0.25461025    -1.99012519
H     -0.89261201    -2.65815183     0.21185249
H     -2.29922796    -2.33162392     1.25233817
H     -3.86839931    -2.45571470    -2.35414300
      18
Molecule      11126 -1723.92538874   COC1CC(C1)C=O
C     -0.61993678     1.50741577    -0.06947401
O     -0.26029557     0.25995540     0.48400195
C     -1.07869783    -0.79331940     0.06056107
C     -0.85648393    -1.38395561    -1.36213066
C     -0.87821124    -2.82100623    -0.73748650
C     -0.69722776    -2.15509497     0.66837622
C     -2.20823090    -3.50358348    -0.89644258
O     -2.36776254    -4.61807385    -1.32378962
H      0.06247086     2.25424142     0.34246549
H     -0.53004910     1.51351757    -1.16601435
H     -1.65285064     1.78444881     0.19342532
H     -2.13894804    -0.54461393     0.22766672
H     -1.59421352    -1.16159979    -2.13719817
H      0.14186306    -1.13980796    -1.73296584
H     -0.09303363    -3.50559621    -1.05983225
H      0.35315486    -2.15617255     0.96686659
H     -1.30476028    -2.53263454     1.49413781
H     -3.08368907    -2.88481843    -0.57980709
      17
Molecule      11127 -1615.47920230   COC1CN(C1)C=O
C      0.16245784     1.15938880    -0.30274512
O     -0.06369874    -0.11397492     0.26533522
C     -1.40815557    -0.48785748     0.27199013
C     -1.99349308    -1.04464305    -1.07330984
N     -2.23544013    -2.30588454    -0.37185234
C     -1.62160637    -1.89266537     0.88898939
C     -2.81963480    -3.47235304    -0.71696656
O     -2.93305440    -4.42994436     0.02131113
H      1.23346673     1.35912702    -0.23011345
H     -0.13310744     1.19627961    -1.36191132
H     -0.38675508     1.94532837     0.23778082
H     -2.03402960     0.29811437     0.71591649
H     -2.89454973    -0.55224042    -1.45398443
H     -1.24355033    -1.11143056    -1.87031813
H     -0.68066514    -2.40525900     1.11251728
H     -2.28722135    -1.95477241     1.75428296
H     -3.19373982    -3.45374168    -1.76198413
      18
Molecule      11128 -1726.76047652   OCC1CC(C1)C=O
O      0.32875197     1.13341136    -0.61371735
C      0.10398668    -0.20972428    -0.21547525
C     -1.31886836    -0.30686207     0.30722398
C     -2.40353814    -0.15615664    -0.79362804
C     -2.58294503    -1.70953950    -0.81955231
C     -1.79775901    -1.76778323     0.53120160
C     -3.99630293    -2.21473084    -0.78809257
O     -4.47615436    -3.00891799    -1.55574942
H      1.21380042     1.19702187    -0.98410537
H      0.24052516    -0.90432919    -1.06144549
H      0.80600775    -0.51888124     0.57636402
H     -1.42312684     0.36665958     1.16191478
H     -3.30139983     0.35044101    -0.42663625
H     -2.09460169     0.31681245    -1.72721282
H     -2.05295356    -2.18967660    -1.64398207
H     -1.03175299    -2.54388421     0.61004707
H     -2.46885299    -1.85780823     1.39085026
H     -4.60684857    -1.77811991     0.04103013
      16
Molecule      11129 -1541.11870271   OCC1CC(O1)C=O
O      0.44256114     1.20033209    -0.01662109
C      0.24252499    -0.19252559     0.09959193
C     -1.15800813    -0.57344938    -0.34363877
C     -1.70484956    -1.94449936     0.10578232
C     -2.70278773    -1.11678947     0.93429293
O     -2.14019478     0.13447113     0.47687788
C     -4.16538597    -1.21275370     0.54364397
O     -4.69931946    -2.22352007     0.16881655
H     -0.28068354     1.61536183     0.46927753
H      0.98593735    -0.68257269    -0.53947627
H      0.40384937    -0.54201232     1.13329612
H     -1.30175117    -0.32319966    -1.40106111
H     -2.17014616    -2.55922407    -0.66454420
H     -1.00655435    -2.54994185     0.68579831
H     -2.62854390    -1.22310882     2.02712962
H     -4.70986018    -0.24558534     0.62676331
      17
Molecule      11130 -1619.61009714   OCC1CN(C1)C=O
O      0.07348726     1.24784443    -0.41024878
C      0.00566135    -0.12022150    -0.04246066
C     -1.45206029    -0.45239993     0.20352805
C     -2.35154879    -0.46049106    -1.06991237
N     -2.55878448    -1.89562443    -0.85272707
C     -1.77112260    -1.96787148     0.37611364
C     -3.28700623    -2.84579583    -1.47392557
O     -3.37235914    -3.99992263    -1.10335333
H      0.98833709     1.46544166    -0.61136053
H      0.40088627    -0.77155928    -0.83970143
H      0.59019450    -0.32529747     0.86900057
H     -1.84181513     0.17940335     1.00325297
H     -3.26494097     0.13958419    -1.00004459
H     -1.83025761    -0.20857836    -1.99966087
H     -0.91206104    -2.64572092     0.31197333
H     -2.35987198    -2.23424032     1.25956809
H     -3.80151425    -2.44964891    -2.37442264
      22
Molecule      11131 -2031.51860776   CCC1CC(C1)OC
C      0.18685926     1.16662449     0.63037635
C      0.14511263    -0.23691904     0.01921341
C      0.45058734    -0.25255214    -1.47983226
C      1.95243848    -0.04699840    -1.85107606
C      2.08491607    -1.56786095    -2.05665309
C      0.53235955    -1.67739340    -2.10700671
O      2.82311068    -1.92422050    -3.19570324
C      2.92199256    -3.31740831    -3.38077861
H      1.17097273     1.62994483     0.50176346
H     -0.55067608     1.82374007     0.15604377
H     -0.03007759     1.14146922     1.70286308
H      0.85369193    -0.88947327     0.54740843
H     -0.84809905    -0.67652838     0.18112780
H     -0.23784045     0.42832892    -1.99022457
H      2.07667844     0.46863522    -2.80665863
H      2.60435958     0.42013959    -1.10832598
H      2.49400595    -2.07641446    -1.16934424
H      0.05492589    -2.49273850    -1.55597635
H      0.18561866    -1.69191348    -3.14424174
H      3.41093595    -3.80812528    -2.52378922
H      1.93696361    -3.78625187    -3.52680747
H      3.52646576    -3.48657897    -4.27533458
      24
Molecule      11132 -2224.16903483   CCC1CC(CC)C1
C      0.10259953     1.51214840    -0.11183638
C      0.04165155    -0.00025714     0.12676672
C     -1.37118977    -0.56441769     0.05216269
C     -2.10427269    -0.60290404    -1.32021265
C     -2.68590724    -1.99154247    -0.93488890
C     -2.79252316    -3.07127617    -2.00389450
C     -3.26187005    -4.42248360    -1.45437772
C     -1.57610127    -2.10175049     0.15069446
H      1.13065120     1.88445596    -0.06176497
H     -0.29827778     1.77418045    -1.09709431
H     -0.48479938     2.05453940     0.63761898
H      0.67103586    -0.51472834    -0.61239624
H      0.47295568    -0.23515133     1.10939589
H     -2.00543441    -0.05981539     0.79198997
H     -2.80743480     0.19998890    -1.55669051
H     -1.38830936    -0.69136178    -2.14663361
H     -3.66129581    -1.86081679    -0.44933603
H     -3.48203748    -2.73447057    -2.78995467
H     -1.81397033    -3.19146083    -2.48882431
H     -3.31837591    -5.17826540    -2.24406836
H     -2.57775284    -4.79630792    -0.68474431
H     -4.25574952    -4.34073941    -1.00003166
H     -0.70158074    -2.64106548    -0.23369222
H     -1.84109533    -2.52250654     1.12421295
      22
Molecule      11133 -2040.67836348   CCC1CC(CC)O1
C     -0.11875559     1.39697329     0.52927235
C     -0.05982557    -0.08761327     0.15796602
C     -1.42037980    -0.64391637    -0.22249466
C     -1.59230232    -2.17296463    -0.34299110
C     -2.70141237    -1.99468998     0.71538485
C     -2.60121348    -2.76733708     2.01857376
C     -3.59271331    -2.26606303     3.07261273
O     -2.37025400    -0.59088849     0.87299290
H      0.86194487     1.76855564     0.84080695
H     -0.45351402     2.00475065    -0.31874354
H     -0.82209115     1.55370640     1.35197155
H      0.62551518    -0.24560683    -0.68585765
H      0.33290235    -0.66947579     1.00104279
H     -1.81756329    -0.09611228    -1.09089398
H     -1.90079512    -2.55639369    -1.31658003
H     -0.72995813    -2.74323477     0.01353178
H     -3.71510989    -2.09696384     0.29834673
H     -2.77433036    -3.83052046     1.80325089
H     -1.57548835    -2.68173577     2.39822777
H     -3.43468363    -1.20106474     3.26466763
H     -4.62762696    -2.39657183     2.73719053
H     -3.47644133    -2.80594782     4.01702014
      22
Molecule      11134 -2034.94480947   CCC1CC(CO)C1
C      0.05397530     1.49872782     0.16645278
C     -0.11953643    -0.00875460    -0.04639166
C      0.66031365    -0.54155682    -1.24111620
C      2.21662611    -0.57556281    -1.17810875
C      2.17939633    -1.94802452    -1.90324863
C      3.14509785    -3.02309363    -1.45363881
O      2.84106553    -4.21456492    -2.16644472
C      0.68341733    -2.07289624    -1.50733765
H      1.10624803     1.75799305     0.32697321
H     -0.29507096     2.06368155    -0.70523276
H     -0.51032494     1.84797139     1.03684310
H      0.19865138    -0.54708410     0.85706660
H     -1.18479679    -0.24146145    -0.17908952
H      0.34385260    -0.01272725    -2.14897772
H      2.77405257     0.23720250    -1.65020951
H      2.56599880    -0.68039261    -0.14339303
H      2.27737719    -1.81755225    -2.98619383
H      4.18168207    -2.69651390    -1.64380026
H      3.04509906    -3.17410273    -0.36533512
H      3.43429819    -4.90753172    -1.86243588
H      0.56733773    -2.64047897    -0.57656348
H     -0.00984599    -2.47776101    -2.24758551
      20
Molecule      11135 -1852.58616521   CCC1CC(CO)O1
C     -0.14128835     1.34796812     0.59029813
C     -0.11340212    -0.12813748     0.18383508
C     -1.48415657    -0.64786968    -0.21111669
C     -1.67674186    -2.17195935    -0.37591916
C     -2.73027826    -2.02656187     0.73900126
C     -2.49654152    -2.74233460     2.05803160
O     -3.28295562    -2.16390215     3.07979460
O     -2.43776283    -0.61173185     0.88826006
H      0.84762171     1.69092150     0.90794631
H     -0.46478591     1.98231437    -0.24231258
H     -0.83879558     1.50191918     1.41862126
H      0.56666029    -0.27926708    -0.66539289
H      0.27050751    -0.73857732     1.01058447
H     -1.87502133    -0.06491732    -1.05741675
H     -2.04635581    -2.50735164    -1.34525251
H     -0.80337542    -2.76768611    -0.09653856
H     -3.77013410    -2.16801948     0.41741958
H     -2.78758547    -3.79624751     1.97857868
H     -1.42226216    -2.70615179     2.30542808
H     -3.11041496    -1.21497654     3.03531770
      20
Molecule      11136 -1839.54024334   COC1CC(C1)OC
C     -0.85758675     1.49162374     0.07702803
O     -0.29247350     0.27572382     0.51192347
C     -0.97190290    -0.85247084     0.03210151
C     -0.75039127    -1.28813817    -1.44847028
C     -0.59288452    -2.74204529    -0.94899232
C     -0.36033566    -2.19129169     0.49078237
O     -1.82122178    -3.41976391    -1.11062205
C     -1.79248441    -4.74710057    -0.63950645
H     -0.27229058     2.30099984     0.52018853
H     -0.82713686     1.59281041    -1.01849377
H     -1.90564835     1.59154651     0.40124239
H     -2.04431458    -0.78600842     0.26756061
H     -1.55076388    -1.12417019    -2.17222467
H      0.19238085    -0.88726029    -1.83046863
H      0.22438222    -3.33602765    -1.38161237
H      0.70353282    -2.06237300     0.70782658
H     -0.83959188    -2.71760206     1.31885446
H     -2.77740153    -5.18075304    -0.82945772
H     -1.03226490    -5.34645142    -1.16535525
H     -1.58509432    -4.80417924     0.43963852
      20
Molecule      11137 -1843.37746375   COC1CC(CO)C1
C      0.14020987     1.26639841     0.20734543
O     -0.30597484     0.00657025    -0.23918345
C      0.50136831    -0.54332283    -1.24458061
C      1.87657691    -1.16397084    -0.85524492
C      1.53875521    -2.35236545    -1.79852219
C      1.90849706    -3.74809116    -1.34433859
O      1.39278863    -4.66888164    -2.29547563
C      0.04507336    -1.92678261    -1.74272403
H      1.14388885     1.21454950     0.65619684
H      0.16950476     2.00185286    -0.61258063
H     -0.56529695     1.61309390     0.96642592
H      0.61839312     0.17253086    -2.07425213
H      2.78716820    -0.59291157    -1.04998086
H      1.85998940    -1.47274925     0.19571987
H      1.95014348    -2.18748505    -2.79949117
H      3.00500583    -3.83340531    -1.25791790
H      1.48596190    -3.93078913    -0.34216415
H      1.59141576    -5.55948306    -1.99224059
H     -0.48572104    -2.45085212    -0.94192374
H     -0.54695425    -1.97653423    -2.65767880
      20
Molecule      11138 -1845.75760716   OCC1CC(CO)C1
O     -0.02707516     1.38273465    -0.17347995
C      0.02080968    -0.00993958     0.10654816
C     -1.39127745    -0.55019211     0.04327823
C     -2.10543319    -0.60885364    -1.33562681
C     -2.68346468    -1.99382691    -0.93501522
C     -2.73647386    -3.08123920    -1.98601027
O     -3.16788545    -4.28095303    -1.35766230
C     -1.60061620    -2.08359993     0.17593836
H      0.87136461     1.72489441    -0.15627172
H      0.65063509    -0.54166045    -0.62692730
H      0.44877301    -0.20353956     1.10470819
H     -2.00834507    -0.00813130     0.76754551
H     -2.80850651     0.18912904    -1.58187491
H     -1.37954584    -0.69564835    -2.15275284
H     -3.67758680    -1.88722830    -0.48833463
H     -3.42417331    -2.78306194    -2.79540361
H     -1.73702013    -3.20546691    -2.43662332
H     -3.18095772    -4.97954444    -2.01823975
H     -0.72357662    -2.64213900    -0.17187832
H     -1.89783061    -2.47886922     1.14915595
      18
Molecule      11139 -1664.07290807   OCC1CC(CO)O1
O     -0.09411424     1.14375374     0.78617427
C     -0.06656464    -0.16783626     0.26141296
C     -1.45124559    -0.59237945    -0.19294724
C     -1.72638429    -2.09435577    -0.40826149
C     -2.73376261    -1.94227307     0.74934571
C     -2.48042629    -2.70851162     2.03492739
O     -3.23873700    -2.16607624     3.09659037
O     -2.38663524    -0.53785283     0.92288601
H     -0.79419369     1.15022219     1.45022554
H      0.62487151    -0.16272060    -0.58914986
H      0.31341125    -0.89263598     1.00062948
H     -1.79452664     0.06475752    -1.00117886
H     -2.15010593    -2.36640687    -1.37470293
H     -0.87741754    -2.74782086    -0.18889638
H     -3.78877302    -2.03425610     0.46403591
H     -2.78742052    -3.75428084     1.91792968
H     -1.40094714    -2.69705851     2.26020750
H     -3.04658379    -1.22049628     3.10509613
      13
Molecule      11140 -1402.81059567   N=C1OC(C=C1)C#C
N     -0.05345827     1.31470533     0.04864788
C     -0.04873804     0.05092479     0.01647052
O      1.08251016    -0.73468976    -0.04307292
C      0.70919731    -2.12482659    -0.05790267
C     -0.80397059    -2.10303627     0.00037090
C     -1.21703837    -0.83950700     0.04262492
C      1.23706880    -2.80176024    -1.23991347
C      1.65838991    -3.38310660    -2.20234480
H      0.89896796     1.68090664     0.01430008
H      1.13280064    -2.59151831     0.84356860
H     -1.39404608    -3.00849568    -0.00484266
H     -2.22738245    -0.46155944     0.08845525
H      2.03657203    -3.88870370    -3.05670717
      12
Molecule      11141 -1329.61036109   [NH2+]=C1O[C-](C=C1)C#N
N      0.01488308     1.12833030     0.16617576
H      0.14822613     0.18912930    -0.17672941
H      0.72106390     1.77121026    -0.16358083
C     -1.27084504     1.59939628     0.06913662
O     -1.40174286     2.93858763     0.07183156
C     -2.76139056     3.20939073     0.04071066
C     -3.45403235     2.03168125     0.01817268
C     -2.49756426     0.98152571     0.03547876
C     -3.16017528     4.55513125     0.03232061
N     -3.50743370     5.66250146     0.02321775
H     -4.52816761     1.93790015    -0.01000552
H     -2.68395760    -0.07967205     0.02820185
      14
Molecule      11142 -1527.67493985   O=C1CC(C=C1)C#C
O      0.01152464    -0.04135379     0.27211729
C      0.01215993     1.15579446     0.11499141
C     -1.23423779     2.04390042    -0.03274822
C     -0.70217186     3.50203012    -0.05004419
C      0.81133164     3.32432557    -0.07458869
C      1.19290316     2.04911602     0.02530942
C     -1.18521016     4.31701196    -1.16042964
C     -1.57119056     4.98626962    -2.08096994
H     -1.73878751     1.79334287    -0.96955616
H     -1.93896191     1.85167513     0.77927174
H     -0.97442552     4.00994914     0.88625832
H      1.46563713     4.18448957    -0.15853140
H      2.20741996     1.67300675     0.05327226
H     -1.91884733     5.57716338    -2.89205820
      13
Molecule      11143 -1444.48538203   O=C1CC(C=C1)C#N
O      0.00294053    -0.03506532     0.20672811
C      0.00639186     1.16377166     0.08095282
C     -1.24198160     2.05688508    -0.03295828
C     -0.70017499     3.50953923    -0.02139408
C      0.81404143     3.33599291    -0.06324358
C      1.18937051     2.05791786     0.00664627
C     -1.19103578     4.33998529    -1.12306458
N     -1.57212273     4.99726776    -1.99375227
H     -1.76226044     1.82420744    -0.96560640
H     -1.93421645     1.85474850     0.78673784
H     -0.97760860     4.01993031     0.91029911
H      1.46835021     4.19715721    -0.12847980
H      2.20295295     1.67937521     0.02325840
      13
Molecule      11144 -1417.92604376   O=C1NC(C=C1)C#C
O     -0.01491682    -0.06384302     0.00839674
C      0.01825939     1.14561095     0.03712858
N     -1.07326604     1.99533504     0.07036000
C     -0.70843773     3.39853505    -0.00527492
C      0.81159042     3.32064597     0.00945387
C      1.20912275     2.05155907     0.04977002
C     -1.23578900     4.08576885    -1.18634898
C     -1.68229135     4.65894499    -2.14285265
H     -2.00393696     1.66323958    -0.12053815
H     -1.05231405     3.93827310     0.89174473
H      1.41670715     4.21664155    -0.00747862
H      2.21877815     1.66766234     0.07435436
H     -2.07277704     5.15972265    -2.99451988
      12
Molecule      11145 -1351.56252484   O=C1OC(C=C1)C#C
O     -0.02435623    -0.02853882     0.06623062
C      0.03811757     1.16504954     0.03648100
O     -1.08612743     1.96281879     0.00013674
C     -0.70623660     3.34556744    -0.01428079
C      0.80808385     3.32391653     0.00900623
C      1.22150214     2.06193490     0.03918811
C     -1.25375406     4.03625810    -1.17763041
C     -1.68897159     4.63029315    -2.12562216
H     -1.10068065     3.80676041     0.90250805
H      1.39506877     4.23187949    -0.00625531
H      2.23007270     1.67700059     0.06241926
H     -2.08247056     5.14646619    -2.96689763
      13
Molecule      11146 -1360.24537337   N=C1CN=C(N1)C#C
N     -0.04330174     1.29063150     0.00659752
C      0.00698945     0.02270992     0.00050976
C     -1.18264297    -0.93511799     0.00253305
N     -0.63823670    -2.29676971    -0.00684405
C      0.63802180    -2.16261167    -0.01315370
N      1.10016515    -0.84463354    -0.00933807
C      1.58117394    -3.23060775    -0.02333917
C      2.40877143    -4.10215233    -0.03199052
H      0.88630203     1.71359499     0.00352900
H     -1.81201356    -0.78129705     0.88594918
H     -1.82160906    -0.77305022    -0.87248617
H      2.06883753    -0.57262792    -0.01378371
H      3.12484389    -4.88734598    -0.03962596
      12
Molecule      11147 -1272.71345003   N=C1CN=C(N1)C#N
N     -0.06105205     1.29263750     0.00735186
C      0.00153363     0.02850675     0.00058043
C     -1.17834633    -0.94198757     0.00238063
N     -0.61801458    -2.29918729    -0.00776955
C      0.65164162    -2.14069697    -0.01418807
N      1.11046848    -0.82971114    -0.01009173
C      1.60138889    -3.21788635    -0.02513103
N      2.40190161    -4.05092284    -0.03397387
H      0.86045330     1.73149946     0.00433230
H     -1.80888308    -0.80131031     0.88659907
H     -1.81898154    -0.79231228    -0.87305624
H      2.07698609    -0.54840258    -0.01428313
      13
Molecule      11148 -1427.32613560   O=C1CC(=CN1)C#C
O     -0.01401378    -0.01000511     0.00298401
C     -0.03979834     1.19598440     0.00993733
C     -1.25048092     2.14047873     0.03168876
C     -0.63283783     3.52700358     0.03098598
C      0.70817271     3.37686527     0.01148927
N      1.07055016     2.03332864    -0.00079540
C     -1.35950762     4.73049474     0.04770056
C     -2.02541789     5.73609732     0.06246915
H     -1.88466885     1.95105031    -0.84058483
H     -1.86066130     1.94127548     0.91877666
H      1.46820073     4.14408678     0.00518446
H      2.01330187     1.68080494    -0.01556024
H     -2.60057380     6.62815077     0.07540051
      12
Molecule      11149 -1343.65653304   O=C1CC(=CN1)C#N
O     -0.00818761    -0.00469440     0.00332446
C     -0.04333338     1.19780728     0.00993792
C     -1.26050756     2.13488218     0.03184931
C     -0.64046013     3.51667183     0.03064483
C      0.70238828     3.37680847     0.01148195
N      1.06904888     2.04396018    -0.00061665
C     -1.35433964     4.73128632     0.04698733
N     -1.96981427     5.71449113     0.06072558
H     -1.89263260     1.94134937    -0.84087063
H     -1.86825359     1.93194438     0.91962280
H      1.45492987     4.15176089     0.00534520
H      2.01406070     1.69607188    -0.01534771
      14
Molecule      11150 -1531.07164861   O=C1CC=C(C1)C#C
O      0.02694718     0.03400545     0.00486619
C     -0.00876288     1.23479267     0.01075996
C     -1.28063049     2.10021566     0.03228074
C     -0.75056756     3.50287615     0.03106923
C      0.59350183     3.55521235     0.01276767
C      1.20883003     2.17101401    -0.00185074
C      1.38777040     4.72621256     0.00687494
C      2.10529947     5.69427814     0.00125200
H     -1.90982821     1.86544335    -0.83654124
H     -1.88539219     1.85775241     0.91621725
H     -1.38859097     4.37787428     0.04369399
H      1.84942344     1.97559219     0.86635315
H      1.82531683     1.98334250    -0.88900662
H      2.72602938     6.55581521    -0.00343731
      13
Molecule      11151 -1446.55177072   O=C1CC=C(C1)C#N
O      0.01978748     0.03455119     0.00445734
C     -0.00877841     1.23374356     0.01071216
C     -1.27596791     2.10829108     0.03233835
C     -0.74026103     3.50745462     0.03152773
C      0.60231797     3.54240428     0.01331872
C      1.21873181     2.16185065    -0.00155121
C      1.38983688     4.72574508     0.00806312
N      2.05923084     5.67106499     0.00331452
H     -1.90743915     1.88372861    -0.83680104
H     -1.88313048     1.87550036     0.91651216
H     -1.37051419     4.38792926     0.04425451
H      1.85637908     1.96317019     0.86757563
H      1.83262961     1.97143715    -0.88941938
      13
Molecule      11152 -1425.36014844   O=C1CC=C(N1)C#C
O      0.04795434    -0.00340247     0.00350118
C     -0.02164873     1.20201329     0.00938889
C     -1.27553984     2.09547612     0.03210879
C     -0.72362502     3.49181298     0.03118401
C      0.62112116     3.42663859     0.01200433
N      1.04726282     2.08084839    -0.00062217
C      1.57089919     4.47324210     0.00417609
C      2.40214915     5.34395004    -0.00291000
H     -1.90226220     1.86802263    -0.83844665
H     -1.87703990     1.85916470     0.91796748
H     -1.30129570     4.40227544     0.04400996
H      2.00871434     1.78353035    -0.01492958
H      3.12491998     6.12221738    -0.00900014
      12
Molecule      11153 -1339.23259129   O=C1CC=C(N1)C#N
O      0.03326859    -0.00505424     0.00307570
C     -0.02610277     1.19819455     0.01015184
C     -1.27146631     2.10475698     0.03223006
C     -0.70896604     3.49644251     0.03168481
C      0.63259486     3.40827760     0.01261146
N      1.05626383     2.06839230    -0.00026444
C      1.58282961     4.46420511     0.00496171
N      2.37165082     5.31123138    -0.00154573
H     -1.90094389     1.88845316    -0.83872117
H     -1.87649413     1.87926520     0.91805329
H     -1.27520549     4.41401916     0.04435242
H      2.01518120     1.76141436    -0.01518773
      12
Molecule      11154 -1310.86100567   O=C1CN=C(N1)C#C
O      0.03949482    -0.01804504     0.00396180
C     -0.02084051     1.18462331     0.01018775
C     -1.23241274     2.12532473     0.03167503
N     -0.71522617     3.49296257     0.03043344
C      0.56507538     3.38373183     0.01163324
N      1.05122130     2.07305957    -0.00124033
C      1.48433865     4.47087182     0.00336448
C      2.29326453     5.35973046    -0.00421289
H     -1.87310555     1.94967332    -0.83989903
H     -1.84805583     1.94178132     0.91952139
H      2.02098249     1.80113646    -0.01620340
H      2.99410890     6.15898751    -0.01064884
      11
Molecule      11155 -1242.76995318   O=C1CN=C(O1)C#C
O      0.07397863     0.02167999     0.00254308
C     -0.03100104     1.20508198     0.01032991
C     -1.24373880     2.12758371     0.03203136
N     -0.70764216     3.48148705     0.03153164
C      0.55974850     3.34435294     0.01257307
O      1.07277090     2.05893303    -0.00101263
C      1.52351534     4.38518133     0.00471924
C      2.34856359     5.25802793    -0.00211423
H     -1.88136454     1.94993549    -0.84101928
H     -1.85666140     1.94082300     0.92073103
H      3.07404132     6.03487661    -0.00808519
      13
Molecule      11156 -1411.16337421   N=C1OCC(=C1)C#C
N     -0.00145741     1.31094183     0.01082207
C     -0.02669565     0.04537029     0.00357951
O      1.08431902    -0.77041784    -0.00735513
C      0.68146352    -2.13696049    -0.01337372
C     -0.83281824    -2.09722726    -0.00480977
C     -1.21473615    -0.80976819     0.00464859
C     -1.61867611    -3.26635676    -0.00761020
C     -2.24945313    -4.29279511    -0.01028329
H      0.96101863     1.65162249     0.00763748
H      1.07778453    -2.63459816    -0.90716410
H      1.08751134    -2.64524402     0.86999064
H     -2.21914944    -0.41586623     0.01221023
H     -2.82040332    -5.18864768    -0.01229165
      14
Molecule      11158 -1535.97249756   O=C1CCC(=C1)C#C
O     -0.07791246    -0.04675291     0.00521246
C     -0.03741365     1.16177104     0.00970812
C     -1.25201277     2.10643744     0.03162475
C     -0.66840262     3.52931291     0.03020658
C      0.84002721     3.31696994     0.00746294
C      1.17148279     2.00996952    -0.00332537
C      1.73113275     4.41221461     0.00036534
C      2.45333236     5.37707576    -0.00564097
H     -1.88147669     1.90154551    -0.83893640
H     -1.85667054     1.89300071     0.91756948
H     -0.97821127     4.11950233    -0.83881997
H     -0.95296373     4.11081876     0.91361931
H      2.17401571     1.60434871    -0.01931210
H      3.10527394     6.21560036    -0.01227461
      13
Molecule      11159 -1449.66108014   O=C1CCC(=C1)C#N
O     -0.03078997    -0.02238957     0.00384351
C     -0.01757406     1.18381211     0.00996349
C     -1.24340101     2.11138587     0.03182189
C     -0.68410073     3.54512271     0.03155633
C      0.82368512     3.34678824     0.00962121
C      1.18682252     2.05327865    -0.00207059
C      1.71427088     4.45511717     0.00310665
N      2.41163051     5.37983646    -0.00148956
H     -1.86910790     1.89850090    -0.83924666
H     -1.84471928     1.88929822     0.91765042
H     -1.00221360     4.12966370    -0.83795235
H     -0.97795306     4.12049577     0.91559172
H      2.19615871     1.66502088    -0.01793205
      13
Molecule      11160 -1426.56684915   O=C1NCC(=C1)C#C
O     -0.06750643    -0.05965698     0.00469102
C     -0.00954447     1.15107129     0.00959593
N     -1.07765096     2.02593443     0.02857443
C     -0.68951088     3.41270173     0.03025488
C      0.82773225     3.31912566     0.00914422
C      1.19717986     2.02697125    -0.00256539
C      1.63987904     4.47222384     0.00369307
C      2.30168087     5.47892367    -0.00033653
H     -2.02882285     1.70033316     0.04059101
H     -1.05923162     3.96035040    -0.84766563
H     -1.03502486     3.95141200     0.92343076
H      2.20157436     1.63116837    -0.01839545
H      2.89950053     6.35694281    -0.00376086
      15
Molecule      11161 -1535.16740291   N=C1CC(CO1)C#C
N     -0.02666323     1.28865559    -0.12608847
C     -0.01746174     0.02873683    -0.08522753
C     -1.23565031    -0.86829683    -0.05736293
C     -0.66741963    -2.23029366    -0.51303116
C      0.77909045    -2.13108468     0.02628514
O      1.11600845    -0.74293481    -0.06486918
C     -1.38892532    -3.40213576    -0.04875675
C     -1.97593491    -4.37157310     0.35103225
H      0.92690065     1.65532424    -0.11790084
H     -1.61630431    -0.93808059     0.96724448
H     -2.03416525    -0.48047985    -0.68868172
H     -0.62199134    -2.24080061    -1.60900053
H      0.82899906    -2.45869377     1.07141331
H      1.50154653    -2.69950799    -0.56219581
H     -2.49905066    -5.22860608     0.69711129
      14
Molecule      11162 -1450.74792654   N=C1CC(CO1)C#N
N     -0.24667811     1.02973472     0.63367834
C     -0.12307172    -0.12911042     0.15868828
C     -1.17089759    -0.86532093    -0.65126449
C     -0.69265773    -2.33463503    -0.60717837
C      0.83488269    -2.14507004    -0.42363165
O      0.98829898    -0.92145000     0.29417297
C     -1.28667823    -3.07994558     0.50319969
N     -1.75412241    -3.67609153     1.37574465
H      0.60235508     1.31680834     1.12294167
H     -2.16983688    -0.70623733    -0.24835357
H     -1.15679261    -0.49923687    -1.68269704
H     -0.91189843    -2.87159616    -1.53331797
H      1.30660071    -2.94404557     0.14988361
H      1.32388093    -2.06425638    -1.40198097
      15
Molecule      11163 -1534.71245855   N=C1CCC(O1)C#C
N     -0.03445782     1.28454927    -0.08412139
C     -0.04041197     0.02442277    -0.05362541
C     -1.26140473    -0.86758013    -0.09787266
C     -0.68355978    -2.22186849    -0.52395426
C      0.74333456    -2.15467344     0.06947393
O      1.09025107    -0.75295937     0.01521492
C      0.82100844    -2.65239427     1.44189424
C      0.87175616    -3.07289685     2.56619371
H      0.92089612     1.64115511    -0.02374219
H     -1.69637658    -0.92284372     0.90591696
H     -2.01797813    -0.46362609    -0.77007995
H     -1.24160034    -3.08314909    -0.15651032
H     -0.61347151    -2.28847267    -1.61342658
H      1.47389676    -2.67967060    -0.55265796
H      0.92592449    -3.44070497     3.56137354
      14
Molecule      11164 -1450.37957848   N=C1CCC(O1)C#N
N     -0.03018868     1.28605128    -0.09349682
C     -0.05001112     0.02984048    -0.04969693
C     -1.27119643    -0.85993503    -0.10741816
C     -0.69311705    -2.22127882    -0.51161125
C      0.73021856    -2.14469493     0.08722460
O      1.08233541    -0.75805743     0.05217003
C      0.78538254    -2.64727629     1.47233459
N      0.81603263    -3.05691508     2.55198231
H      0.92378257     1.64232116    -0.01715155
H     -1.72689533    -0.90284866     0.88794060
H     -2.01328186    -0.46139715    -0.79840502
H     -1.25575506    -3.07740802    -0.13893273
H     -0.60956547    -2.30436916    -1.59836683
H      1.46935098    -2.68994411    -0.50540606
      13
Molecule      11165 -1343.64963044   N=C1COC(O1)C#C
N     -0.04015007     1.28595045    -0.00797027
C     -0.02978547     0.02921193    -0.04305607
C     -1.23299070    -0.88198244    -0.15986926
O     -0.66755789    -2.14768892    -0.48264818
C      0.63455036    -2.14012191     0.05105131
O      1.07770379    -0.77592969     0.00814405
C      0.68790182    -2.65002929     1.42736123
C      0.72547962    -3.08592525     2.54557367
H      0.90354507     1.66101849     0.09534194
H     -1.78651952    -0.91273882     0.78836477
H     -1.90649835    -0.57750458    -0.96162815
H      1.27972675    -2.72713467    -0.60863848
H      0.76112520    -3.47070597     3.53557210
      12
Molecule      11166 -1257.88289124   N=C1COC(O1)C#N
N     -0.03473680     1.28402815    -0.00173503
C     -0.03588953     0.03082402    -0.03700151
C     -1.24054276    -0.87687347    -0.15720314
O     -0.67421263    -2.14930740    -0.47369176
C      0.62441834    -2.13412384     0.04041121
O      1.07436106    -0.78684259     0.01785204
C      0.67281951    -2.65186356     1.43622702
N      0.70501926    -3.07371744     2.51048402
H      0.90766187     1.66023887     0.10564829
H     -1.79990665    -0.90885631     0.78684033
H     -1.90760968    -0.57706719    -0.96543542
H      1.27242504    -2.74136759    -0.59686313
      14
Molecule      11167 -1417.86517534   N=C1NC(CO1)C#C
N     -0.28907423     1.07593308     0.47756999
C     -0.09339190    -0.10522845     0.07659302
N     -0.97099219    -0.83724238    -0.71501182
C     -0.64231163    -2.25756974    -0.62961019
C      0.87629414    -2.12994377    -0.34606205
O      1.01170887    -0.87538263     0.32335920
C     -1.37625770    -2.97835467     0.41382038
C     -1.99536554    -3.56031729     1.26371162
H      0.51724759     1.41266444     0.99851420
H     -1.93865781    -0.55853121    -0.65151182
H     -0.80764227    -2.74982044    -1.59386863
H      1.25872225    -2.92054475     0.29970949
H      1.43968951    -2.10751625    -1.28558536
H     -2.53984969    -4.07270063     2.01850444
      13
Molecule      11168 -1333.44632647   N=C1NC(CO1)C#N
N     -0.23236984     1.12880585     0.38662762
C     -0.06795129    -0.07229012     0.04508713
N     -0.98194578    -0.82426806    -0.69058671
C     -0.67067308    -2.23521784    -0.57064166
C      0.85465137    -2.13202194    -0.31680547
O      1.02277448    -0.86013921     0.30571369
C     -1.38979511    -2.91333033     0.52685894
N     -1.97213913    -3.44113164     1.37392456
H      0.58723484     1.48353794     0.87315093
H     -1.94131547    -0.51492665    -0.64857909
H     -0.87922215    -2.77674351    -1.49823524
H      1.23688752    -2.90834463     0.34625961
H      1.39316254    -2.15439692    -1.27021782
      13
Molecule      11169 -1349.66054364   N=C1OCC(O1)C#C
N     -0.11601628     1.26905541    -0.14799132
C     -0.00375505     0.03228376     0.02983595
O      1.14901874    -0.67598500     0.21567349
C      0.82391029    -2.02012685     0.56032529
C     -0.63312394    -2.15975389     0.06496369
O     -1.08064531    -0.79530992     0.06667757
C     -0.74824378    -2.75858610    -1.26093079
C     -0.83017583    -3.26836632    -2.34505589
H      0.79590755     1.71617013    -0.09405330
H      1.51523603    -2.69646160     0.05785610
H      0.89030457    -2.15209038     1.64596093
H     -1.25465426    -2.70490575     0.78024030
H     -0.91082624    -3.71264050    -3.30699565
      12
Molecule      11170 -1263.89380444   N=C1OCC(O1)C#N
N     -0.11258834     1.27843347    -0.12221002
C      0.00450933     0.04289402     0.03398237
O      1.15126584    -0.67787160     0.20542978
C      0.82202999    -2.02112054     0.54283244
C     -0.64051981    -2.13933331     0.05971899
O     -1.08142930    -0.78753777     0.05516850
C     -0.75685395    -2.73818551    -1.28087396
N     -0.83523230    -3.23759836    -2.31904952
H      0.79340714     1.73654448    -0.06590109
H      1.50629772    -2.69944161     0.03316950
H      0.88808491    -2.16393839     1.62646647
H     -1.26642059    -2.70452842     0.75415756
      15
Molecule      11171 -1551.63576142   O=C1CC(CN1)C#C
O      0.04243289    -0.04311652     0.21717900
C     -0.00987243     1.16458353     0.17199708
C     -1.26517963     2.03850503     0.07567221
C     -0.76206852     3.46504738     0.40006293
C      0.73321608     3.41644669    -0.03146889
N      1.06297035     2.02050960     0.18031757
C     -1.51357230     4.54498441    -0.21761385
C     -2.13149811     5.43292228    -0.74137730
H     -1.64919488     1.97784969    -0.94820256
H     -2.04673460     1.68251201     0.74743710
H     -0.78370998     3.59180324     1.48917179
H      0.84076216     3.71828742    -1.08207580
H      1.35248128     4.07925137     0.57930903
H      1.99731281     1.65409726     0.08790105
H     -2.68246135     6.21776823    -1.19764823
      14
Molecule      11172 -1468.51334711   O=C1CC(CN1)C#N
O      0.02346833    -0.02654616     0.10976610
C     -0.02234266     1.18020443     0.12348222
C     -1.28070098     2.05811363     0.11113704
C     -0.75574903     3.46436729     0.48007869
C      0.72642277     3.43852157     0.00297042
N      1.05284413     2.03385031     0.13821340
C     -1.52000601     4.56908813    -0.08609789
N     -2.12379828     5.44281905    -0.54155905
H     -1.70465166     2.03908130    -0.89801456
H     -2.03507745     1.67698997     0.79936467
H     -0.76223767     3.56927311     1.57002366
H      0.80748594     3.79241396    -1.03347627
H      1.36188215     4.06929557     0.63008374
H      1.98353919     1.67209499     0.00056375
      14
Molecule      11173 -1484.52550623   O=C1CC(CO1)C#C
O      0.06626631    -0.00765124     0.35618704
C     -0.01739221     1.17782770     0.23902840
C     -1.27138948     2.03181190     0.07871988
C     -0.78120721     3.45149449     0.42103235
C      0.70873154     3.35527218     0.00512420
O      1.07939824     1.99054344     0.22749679
C     -1.49569254     4.54155705    -0.21989369
C     -2.07512111     5.44140906    -0.76627550
H     -1.60509120     1.96880458    -0.96257767
H     -2.07600012     1.66184008     0.71376725
H     -0.82270929     3.58056510     1.50946793
H      0.83724667     3.60131544    -1.05463709
H      1.36397745     3.99012772     0.60329647
H     -2.59229994     6.23779548    -1.24216205
      13
Molecule      11174 -1400.54277645   O=C1CC(CO1)C#N
O      0.04412652     0.00262312     0.24784625
C     -0.03131610     1.19111593     0.19085043
C     -1.28638585     2.05851260     0.11860720
C     -0.76625413     3.45640495     0.49773047
C      0.71188796     3.37295578     0.03204995
O      1.07071334     1.99831890     0.17690334
C     -1.49202191     4.57145411    -0.09562227
N     -2.05904519     5.45637614    -0.57570042
H     -1.66703330     2.03523058    -0.90776167
H     -2.06380514     1.67125106     0.77630557
H     -0.78918806     3.56944010     1.58686335
H      0.81481642     3.67234665    -1.01649333
H      1.38577742     3.97256310     0.64511290
      16
Molecule      11175 -1657.61646315   O=C1CCC(C1)C#C
O      0.00510300     0.03797335    -0.24836019
C     -0.02103182     1.22585768    -0.06309030
C     -1.27660401     2.08511504     0.12032607
C     -0.76089834     3.43127122     0.64461813
C      0.65146146     3.58122589    -0.00330752
C      1.20887864     2.13778021     0.04422750
C      0.56173522     4.08163263    -1.37216079
C      0.47251766     4.47768995    -2.50397338
H     -1.73856931     2.20079778    -0.86811535
H     -2.00369894     1.58446455     0.76295520
H     -1.41146320     4.27360813     0.40502205
H     -0.64317085     3.39586815     1.73341345
H      1.27228742     4.26609948     0.58263780
H      1.67758037     1.94506381     1.01762316
H      1.94448758     1.90817056    -0.72781746
H      0.40386515     4.83518734    -3.50161020
      15
Molecule      11176 -1574.99731144   O=C1CCC(C1)C#N
O      0.01026699     0.00748163    -0.12520944
C     -0.02772221     1.20246400    -0.01215639
C     -1.28682189     2.06171441     0.14388770
C     -0.77758253     3.42707883     0.62100976
C      0.63097065     3.56561873    -0.03622077
C      1.20044558     2.12816902     0.01648424
C      0.52187679     4.05037235    -1.41415940
N      0.42400494     4.42809076    -2.50232972
H     -1.75332360     2.14133511    -0.84651696
H     -2.00969969     1.58194684     0.80623094
H     -1.43543844     4.25799926     0.36264669
H     -0.64621672     3.42854246     1.70801688
H      1.25598670     4.27365402     0.51449790
H      1.71890676     1.96698020     0.96878091
H      1.90031050     1.88428978    -0.78411308
      15
Molecule      11177 -1551.05280512   O=C1CCC(N1)C#C
O      0.04394002    -0.01670716     0.00505222
C     -0.02860402     1.18820380     0.06774054
C     -1.29431706     2.04959099     0.11049178
C     -0.79383998     3.45483734     0.46909713
C      0.68710785     3.46379427    -0.01938834
N      1.04207800     2.05428333     0.10543110
C      0.84367036     3.97276410    -1.38630506
C      0.97980412     4.38807508    -2.50603725
H     -1.74933851     2.01634452    -0.88541689
H     -2.01673819     1.63737162     0.81640452
H     -1.36814961     4.26252089     0.01531857
H     -0.79891539     3.59565139     1.55333478
H      1.30522441     4.07052942     0.65197578
H      1.96062827     1.71500814    -0.13725437
H      1.10032385     4.75206874    -3.49668716
      14
Molecule      11178 -1484.04420647   O=C1CCC(O1)C#C
O      0.05638322     0.02173696     0.10046845
C     -0.03578665     1.21207628     0.08661374
C     -1.29219085     2.07592264     0.06895766
C     -0.78470536     3.45434131     0.49312031
C      0.68635938     3.41619235     0.00624069
O      1.06569867     2.02441621     0.08805126
C      0.85272937     3.91121025    -1.35821775
C      0.97111035     4.33079943    -2.47753945
H     -1.68257306     2.08106236    -0.95451120
H     -2.05576360     1.64512728     0.71681925
H     -1.33436660     4.29019593     0.06070374
H     -0.79838504     3.55340797     1.58206804
H      1.35474885     3.95908232     0.67990412
H      1.08836477     4.69768270    -3.46774238
      13
Molecule      11179 -1399.19237607   O=C1CCC(O1)C#N
O      0.05228126     0.01376866     0.12842374
C     -0.04977872     1.19945397     0.09341403
C     -1.30384528     2.06464761     0.08663914
C     -0.79022700     3.45296434     0.47123380
C      0.67807542     3.39594933    -0.02085161
O      1.05859359     2.01870273     0.05280748
C      0.82482537     3.88591436    -1.40259353
N      0.91911973     4.28989663    -2.48052425
H     -1.72046747     2.04635924    -0.92649282
H     -2.05124087     1.64916452     0.76246052
H     -1.34224578     4.27899963     0.02303841
H     -0.79058522     3.58262421     1.55637233
H      1.35816960     3.96171643     0.62047109
      15
Molecule      11180 -1530.88653331   O=C1CNC(C1)C#C
O     -0.00854407     0.04593066    -0.30537606
C     -0.01705117     1.22375561    -0.07066608
C     -1.25810884     2.09127283     0.15625935
N     -0.71141710     3.35300794     0.65483570
C      0.60040686     3.55693543    -0.00235620
C      1.20473843     2.13915172     0.04729447
C      0.49395085     4.06393442    -1.37751513
C      0.35938435     4.48267113    -2.49719776
H     -1.78855143     2.16662281    -0.80805217
H     -1.93510911     1.62363635     0.87717265
H     -1.32978556     4.13680212     0.48272027
H      1.18763352     4.26425029     0.59212066
H      1.66674330     1.96272068     1.02499108
H      1.94108385     1.93084520    -0.72864966
H      0.25269965     4.85529364    -3.48621144
      14
Molecule      11181 -1447.74278369   O=C1CNC(C1)C#N
O      0.00267201     0.02130746    -0.20194194
C     -0.02309500     1.20740760    -0.02609423
C     -1.27283790     2.06768214     0.18045925
N     -0.73314388     3.35177568     0.62830426
C      0.56580537     3.55062969    -0.03179570
C      1.19125186     2.14393118     0.02606015
C      0.43942410     4.03208525    -1.42639770
N      0.28875484     4.42280739    -2.50427772
H     -1.81631646     2.10527699    -0.77871741
H     -1.93548517     1.62185311     0.92717237
H     -1.36465553     4.12799337     0.47295741
H      1.15427062     4.28829464     0.52137274
H      1.69362222     2.00166099     0.98827993
H      1.90142843     1.92591853    -0.77165511
      14
Molecule      11182 -1464.44771326   O=C1COC(C1)C#C
O     -0.01725494     0.04951640    -0.31706504
C     -0.01697477     1.22451892    -0.07209646
C     -1.24414170     2.10195731     0.19283896
O     -0.74341574     3.35930990     0.61018335
C      0.55004333     3.54989037     0.00913795
C      1.19717954     2.15179740     0.03483457
C      0.44117121     4.08984733    -1.34976484
C      0.34341475     4.51548873    -2.46939813
H     -1.83819019     2.17613038    -0.73115914
H     -1.87667030     1.68591747     0.98158806
H      1.07479692     4.26557227     0.64744122
H      1.68270540     1.97542026     1.00092860
H      1.91856392     1.96308026    -0.76000771
H      0.25831613     4.90296117    -3.45494956
      13
Molecule      11183 -1380.21460720   O=C1COC(C1)C#N
O     -0.00571676     0.02281048    -0.22529674
C     -0.02012744     1.20640397    -0.03712830
C     -1.25468346     2.08011647     0.20034304
O     -0.76265378     3.35841005     0.57841937
C      0.52754565     3.53934444    -0.00344768
C      1.18892259     2.15025761     0.01312004
C      0.41674119     4.08174012    -1.37536267
N      0.32445647     4.49710218    -2.44949673
H     -1.85114091     2.12625638    -0.72335253
H     -1.88230567     1.68834837     1.00431686
H      1.05370330     4.27266491     0.61207109
H      1.71625475     1.99439338     0.95957028
H      1.88075230     1.95725374    -0.80705858
      12
Molecule      11184 -1292.25283987   O=C1COC(O1)C#C
O      0.02878415     0.00965929    -0.03227198
C     -0.04592358     1.19693494     0.03313117
C     -1.27623358     2.09011065     0.13520590
O     -0.75690273     3.36692861     0.46209971
C      0.58115727     3.38424271     0.00618808
O      1.03929418     2.02684915     0.03352165
C      0.70821981     3.93618225    -1.34675901
C      0.80367778     4.40659745    -2.44711183
H     -1.81744199     2.08834937    -0.82126013
H     -1.94611995     1.75343783     0.92850499
H      1.17671842     3.95695141     0.72231481
H      0.89245251     4.82182321    -3.42145768
      11
Molecule      11185 -1205.80901795   O=C1COC(O1)C#N
O      0.03323376     0.01030897    -0.03009707
C     -0.05226816     1.19350936     0.03016064
C     -1.28160858     2.08632391     0.13348918
O     -0.75786500     3.36860371     0.45192174
C      0.57482559     3.37506468     0.01246443
O      1.03813984     2.03423930     0.02217715
C      0.69445475     3.93376173    -1.36073458
N      0.77503325     4.39001765    -2.41804886
H     -1.82767529     2.08522713    -0.81940353
H     -1.94639719     1.75778992     0.93370623
H      1.17658799     3.96898194     0.70490219
      13
Molecule      11186 -1370.51080077   O=C1NC(CO1)C#C
O     -0.07300329     0.03843539    -0.30476784
C     -0.05862726     1.22070029    -0.12255558
N     -1.10544291     2.03211349     0.28790821
C     -0.79648469     3.43932805     0.06366279
C      0.75606057     3.34764623     0.09324947
O      1.05424938     2.00177083    -0.27303634
C     -1.33387736     3.96617570    -1.19205977
C     -1.78563587     4.39348309    -2.22021635
H     -2.03538570     1.68348128     0.11340035
H     -1.15250580     4.05480701     0.89648870
H      1.23195098     4.02463533    -0.61596895
H      1.13172962     3.54037371     1.10376497
H     -2.18160193     4.76923604    -3.13181552
      14
Molecule      11187 -1436.61390326   O=C1NCC(N1)C#C
O      0.06603196     0.01481598    -0.19467340
C      0.01524628     1.21633392    -0.07893084
N     -1.09096788     2.03008773    -0.27165671
C     -0.83837021     3.38579046     0.17762052
C      0.71359412     3.46180009     0.06048061
N      1.06753691     2.06047026     0.28868104
C      1.16934366     3.97436830    -1.23463712
C      1.56937930     4.39313060    -2.28763309
H     -1.99911265     1.60531622    -0.17766231
H     -1.32587503     4.13169021    -0.45317937
H     -1.13739596     3.54911512     1.22240183
H      1.11839655     4.09571035     0.85619856
H      1.99317108     1.74333490     0.04246935
H      1.91736980     4.75789641    -3.22269455
      13
Molecule      11188 -1352.61172068   O=C1NCC(N1)C#N
O      0.04441847    -0.00245527    -0.10863210
C      0.00162232     1.20018452    -0.03929329
N     -1.09632156     2.02022269    -0.25158604
C     -0.83059808     3.38445631     0.16101970
C      0.71912133     3.43795343     0.03090771
N      1.06798873     2.05059731     0.28712487
C      1.15218134     3.90939208    -1.30028695
N      1.52002784     4.28284052    -2.32998025
H     -2.00983995     1.60881028    -0.14877249
H     -1.31923836     4.11907042    -0.48192263
H     -1.11168682     3.57849882     1.20495293
H      1.14996660     4.10912112     0.77957423
H      1.99480167     1.71440039     0.07310810
      13
Molecule      11189 -1370.43110707   O=C1NCC(O1)C#C
O     -0.08240057    -0.06791832     0.07800777
C     -0.08613814     1.12885175     0.05567449
N     -1.11385194     1.98738903     0.39431104
C     -0.85112974     3.33143978    -0.07752284
C      0.69756456     3.28234585    -0.14296391
O      0.99936888     1.88237247    -0.31273427
C      1.27521763     4.07667694    -1.21272856
C      1.73704610     4.76141908    -2.08400529
H     -2.04353110     1.59947310     0.39934862
H     -1.27854182     3.53099101    -1.06830750
H     -1.19693006     4.09806153     0.62003053
H      1.11809956     3.59457186     0.82156879
H      2.15475873     5.35905855    -2.85680114
      12
Molecule      11190 -1284.81622515   O=C1NCC(O1)C#N
O     -0.03792008    -0.04124132    -0.04947133
C     -0.06454714     1.15160430    -0.00932707
N     -1.11244839     1.98319040     0.32312895
C     -0.84766668     3.35702819    -0.04684566
C      0.70464356     3.31348722    -0.06577407
O      1.03443208     1.94085327    -0.28632518
C      1.29508323     4.15529315    -1.10747612
N      1.74178178     4.85263925    -1.91178325
H     -2.03959438     1.59134579     0.28384680
H     -1.24952563     3.62250749    -1.03244900
H     -1.21645370     4.07234936     0.69170827
H      1.11021500     3.61954782     0.90601247
      12
Molecule      11191 -1302.83955212   O=C1OCC(O1)C#C
O      0.05940027     0.03877708    -0.11166674
C      0.00906837     1.22264511    -0.04747364
O     -1.11952568     1.96382694    -0.19230395
C     -0.84813837     3.33237111     0.09427943
C      0.69961892     3.41058219     0.04309196
O      1.07937432     2.03152884     0.19101849
C      1.22039499     3.96915732    -1.19824548
C      1.63092918     4.44813083    -2.21987104
H     -1.32846240     3.95886805    -0.65696414
H     -1.23213198     3.57886602     1.08915162
H      1.10358573     3.95444632     0.90100992
H      2.00253508     4.86576194    -3.12372467
      11
Molecule      11192 -1216.42334062   O=C1OCC(O1)C#N
O      0.04355795     0.03025808    -0.06265078
C     -0.00440041     1.21220250    -0.02621147
O     -1.12483199     1.96261953    -0.17316838
C     -0.84344716     3.33360344     0.08354846
C      0.70548779     3.38973192     0.03471438
O      1.08200581     2.02419646     0.18069995
C      1.22499859     3.94014577    -1.22598196
N      1.61443290     4.40427781    -2.20887363
H     -1.32030193     3.94930243    -0.67897616
H     -1.21905742     3.60616016     1.07400696
H      1.12528870     3.95838273     0.86778890
      13
Molecule      11193 -1384.80672149   N=C1OCC(C=O)=C1
N     -0.04969510     1.29639200     0.01096910
C     -0.03459934     0.03039096     0.00339981
O      1.08731372    -0.75994733    -0.00746359
C      0.71266711    -2.14344105    -0.01357302
C     -0.79228773    -2.12619398    -0.00516659
C     -1.61146299    -3.34184392    -0.00782569
O     -1.13818131    -4.45613603    -0.01702350
C     -1.20812574    -0.85213646     0.00466057
H      0.90059790     1.67036128     0.00793623
H      1.12421273    -2.63035831    -0.90509850
H      1.13399340    -2.64083596     0.86753910
H     -2.70850269    -3.17278360    -0.00078280
H     -2.22122015    -0.47607476     0.01247519
      14
Molecule      11194 -1508.79004238   O=CC1=CC(=O)CC1
O     -0.02274959    -0.02072766    -0.00036372
C      0.00482361     1.18813960     0.00852656
C      1.25635140     1.96929909     0.00143923
C      1.31924831     3.31146080     0.01174872
C      2.73636272     3.76384509     0.00046502
O      3.12790187     4.90575192     0.00512471
C      3.60562217     2.49589970    -0.02053635
C      2.61814877     1.31262790    -0.01881789
H     -0.92767045     1.79139996     0.02448522
H      0.48307046     4.00025097     0.02645792
H      4.24852258     2.51690766    -0.90534058
H      4.26955733     2.50216266     0.84880084
H      2.73671683     0.65420567     0.84796069
H      2.71733889     0.66776230    -0.89812009
      13
Molecule      11195 -1330.49765948   N=C1CN=C(N1)C=O
N     -0.04521393     1.29553511     0.00597702
C      0.00653050     0.02882308     0.00057717
C     -1.18249472    -0.93125280     0.00278972
N     -0.63353246    -2.29132826    -0.00657662
C      0.63871060    -2.15438916    -0.01258389
N      1.10291040    -0.84025710    -0.00852967
C      1.62640674    -3.27935135    -0.02299463
O      1.32577981    -4.44079318    -0.02786990
H      0.88263299     1.72183723     0.00301013
H     -1.81355880    -0.78251180     0.88592062
H     -1.82354701    -0.77433594    -0.87167515
H      2.06760309    -0.55337027    -0.01415029
H      2.69031051    -2.94821112    -0.02597952
      14
Molecule      11196 -1506.48080754   O=CC1=CCC(=O)C1
O     -0.08055508    -0.01076807     0.00054952
C     -0.00228083     1.19722692     0.00965888
C      1.26289701     1.93782317     0.00163240
C      1.34708874     3.27892577     0.01152449
C      2.76285618     3.76860425    -0.00054783
C      3.59112160     2.46542480    -0.01991775
O      4.78967975     2.40110707    -0.03574192
C      2.61574970     1.27739372    -0.01899475
H     -0.91255191     1.83737305     0.02483184
H      0.48825911     3.94212820     0.02634447
H      3.00420176     4.38726181    -0.87462328
H      3.02383332     4.37332447     0.87763946
H      2.79485542     0.63190155     0.84865147
H      2.77525914     0.64625107    -0.90089672
      13
Molecule      11197 -1402.54076660   O=CC1=CCC(=O)N1
O      0.01198632    -0.03837602    -0.00038146
C      0.00257043     1.17299329     0.00931321
C      1.22184585     1.98081369     0.00179125
C      1.33473291     3.32274210     0.01130750
C      2.79475087     3.67254512    -0.00235318
C      3.50182067     2.29854589    -0.02183065
O      4.68502300     2.06648611    -0.03646112
N      2.47685956     1.36735907    -0.01742277
H     -0.93869748     1.75878903     0.02480768
H      0.51186386     4.02212169     0.02638349
H      3.09608842     4.25808557    -0.87881653
H      3.11602582     4.24363955     0.87655793
H      2.60447560     0.36791754    -0.02647142
      13
Molecule      11198 -1404.92153752   O=CC1=CNC(=O)C1
O     -0.11264315    -0.03595535     0.00144777
C     -0.03436069     1.17614909     0.01060227
C      1.20692068     1.91879273     0.00226032
C      1.31468190     3.26734602     0.01171385
N      2.63325426     3.66928005    -0.00042186
C      3.50789596     2.57028772    -0.01864858
O      4.70847200     2.64577223    -0.03280585
C      2.59720742     1.33608508    -0.01858274
H     -0.94844258     1.81322980     0.02596049
H      0.52084359     4.00258015     0.02658039
H      2.96234073     4.62145816     0.00300853
H      2.81734656     0.70787037     0.85066774
H      2.79715328     0.72243386    -0.90299090
      12
Molecule      11199 -1281.01289026   O=CC1=NCC(=O)N1
O     -0.08334110    -0.01151938    -0.00141979
C      0.00766945     1.18457591     0.00608069
C      1.31095441     1.92429899    -0.00182801
N      2.46607809     1.37129195    -0.01914001
C      3.43400117     2.46696410    -0.02013751
C      2.63127064     3.77588593    -0.00112869
O      2.99600065     4.92211614     0.00581245
N      1.31174338     3.31876467     0.01013284
H     -0.88911112     1.84415292     0.01973997
H      4.09437557     2.40167006     0.85190496
H      4.07616683     2.41618354    -0.90661034
H      0.50830810     3.92678447     0.02493181
      11
Molecule      11200 -1214.23207755   O=CC1=NCC(=O)O1
O     -0.09775616     0.02716055    -0.00111444
C      0.01934016     1.22105788     0.00615656
C      1.35182102     1.91112870    -0.00278155
N      2.49696641     1.36160590    -0.01941221
C      3.45099467     2.46310920    -0.02090794
C      2.61107755     3.73657594    -0.00248128
O      2.89881807     4.88773846     0.00429213
O      1.28383228     3.28751401     0.00886306
H     -0.84133826     1.91836935     0.02061217
H      4.11053529     2.41761708     0.85252084
H      4.09226730     2.43111777    -0.90841609
      13
Molecule      11201 -1392.08645884   [NH2+]=C1O[C-](C=O)C=C1
N      0.01143391     1.09329630     0.14991771
H      0.13417130     0.15253648    -0.19070896
H      0.73450095     1.73039126    -0.15184204
C     -1.26184824     1.58970092     0.06341332
O     -1.37094718     2.92518997     0.06501724
C     -2.72333837     3.22488181     0.04017097
C     -3.14444687     4.60106005     0.03022408
O     -2.41975676     5.57621318     0.04025607
C     -3.43329436     2.05050091     0.02255751
C     -2.50121124     0.98529774     0.03609813
H     -4.25400370     4.69363322     0.01046559
H     -4.51004892     1.97241164     0.00001459
H     -2.69948074    -0.07402160     0.03181629
      14
Molecule      11202 -1503.19328543   O=CC1CC(=O)C=C1
O     -0.61829893     0.78176678     0.70115647
C      0.12021380     0.99457074    -0.22433808
C      1.30041305     1.95134726    -0.18812447
C      1.23938222     3.04366050    -1.28402432
C      1.42914696     4.37410505    -0.52684380
O      1.51026674     5.46405091    -1.03862083
C      1.48759018     4.04650255     0.91694667
C      1.41006778     2.72561361     1.10417792
H     -0.01746288     0.48292761    -1.20409625
H      2.19124619     1.32052404    -0.33554908
H      2.00717501     2.93796242    -2.05361321
H      0.27235919     3.06896061    -1.79822921
H      1.58072421     4.80905458     1.67926150
H      1.41135741     2.21875788     2.06143133
      15
Molecule      11203 -1508.90738665   N=C1CC(CO1)C=O
N     -0.24716899     1.02295726     0.65743369
C     -0.12243401    -0.12194953     0.14588885
C     -1.15132045    -0.82113979    -0.71802972
C     -0.68926631    -2.29401933    -0.73550659
C      0.82448222    -2.13820131    -0.45928392
O      0.97332478    -0.92996181     0.29390066
C     -1.35910346    -3.09459995     0.36343089
O     -2.00393104    -4.09324680     0.17965428
H      0.59190597     1.28017123     1.17983598
H     -2.15830794    -0.66637991    -0.32672951
H     -1.12545327    -0.39934280    -1.72775008
H     -0.88263607    -2.79733810    -1.68399160
H      1.25080659    -2.95516690     0.12976818
H      1.38510540    -2.05670037    -1.39796254
H     -1.20874938    -2.68526204     1.38979933
      15
Molecule      11204 -1509.81978542   N=C1CCC(O1)C=O
N      0.06208023     1.15843329     0.17737290
C      0.08025034    -0.07694591    -0.06331417
C     -0.90731208    -1.10420300     0.44727857
C     -0.69882016    -2.29638448    -0.49684470
C      0.78369137    -2.10358625    -0.90274588
O      1.01357556    -0.70195933    -0.85729524
C      1.69892588    -2.84865403     0.06065428
O      2.32315436    -2.33077644     0.94560174
H      0.85293131     1.62599557    -0.26879326
H     -0.64463866    -1.36129331     1.47882093
H     -1.92134836    -0.70531936     0.44972081
H     -0.88918858    -3.26703474    -0.03268999
H     -1.33319631    -2.21486553    -1.38317583
H      0.98766130    -2.45596489    -1.92014543
H      1.71432591    -3.95131594    -0.10727748
      13
Molecule      11205 -1318.85610381   N=C1COC(O1)C=O
N     -0.21982575     1.19239315     0.37840211
C     -0.07553856     0.00123073     0.00716119
C     -1.13855940    -1.07388137     0.00415247
O     -0.52793973    -2.18225384    -0.64707174
C      0.85814840    -1.94687157    -0.72729890
O      1.07600788    -0.56477703    -0.47735008
C      1.58827397    -2.76346709     0.34550825
O      2.42551552    -3.58537314     0.09634221
H      0.64941761     1.72013863     0.29432630
H     -1.44514128    -1.32454347     1.02706428
H     -2.02160748    -0.76183361    -0.55936068
H      1.23220044    -2.21037954    -1.72160421
H      1.25733668    -2.53405335     1.38341236
      14
Molecule      11206 -1393.88678351   N=C1NC(CO1)C=O
N     -0.21546592     1.14792938     0.34696315
C     -0.07040636    -0.06166894     0.02212779
N     -1.02270056    -0.83737041    -0.63606921
C     -0.67398280    -2.23294808    -0.51687220
C      0.85440532    -2.12951901    -0.31198106
O      1.04750555    -0.82936190     0.24092539
C     -1.38893355    -2.94935974     0.62612046
O     -2.26273048    -2.44973608     1.28220011
H      0.62824404     1.50289011     0.79052870
H     -1.97730947    -0.58311720    -0.42247845
H     -0.89483717    -2.80208172    -1.43147541
H      1.25328014    -2.87524103     0.38163453
H      1.38668718    -2.20790907    -1.26585704
H     -1.05476642    -3.99928795     0.79367519
      13
Molecule      11207 -1326.26134305   N=C1OCC(O1)C=O
N     -0.10125894     1.12525476     0.77573628
C     -0.02764023     0.04604106     0.14133484
O      0.92146074    -0.32491783    -0.76419403
C      0.73210604    -1.69629388    -1.12495545
C     -0.70832763    -1.96130365    -0.67483662
O     -0.95406195    -0.94294488     0.29054999
C     -1.73355497    -1.86192411    -1.80668764
O     -1.51804384    -2.25668812    -2.92086121
H      0.69576019     1.71826368     0.55817459
H      0.85189236    -1.81333052    -2.20313623
H      1.45925966    -2.31928569    -0.59512941
H     -0.83081344    -2.93688326    -0.19090431
H     -2.69783302    -1.40291593    -1.50308662
      15
Molecule      11208 -1507.48858774   O=CC1CC(=O)CN1
O      0.57099768    -0.19529689     0.33835703
C      0.26507275     0.96882405     0.38081493
C      1.18804835     2.10284872    -0.05521471
C      1.44249192     3.10074988     1.08787620
C      2.77810656     2.63694913     1.68386401
O      3.27255141     3.03402134     2.70362602
C      3.35280969     1.57492868     0.74924960
N      2.52237702     1.65446137    -0.45575797
H     -0.74435814     1.29177242     0.72688996
H      0.67625878     2.59498936    -0.89592436
H      1.57105146     4.11857695     0.70619757
H      0.66159514     3.13152692     1.85218921
H      4.40779231     1.77613305     0.53819249
H      3.29414484     0.60752626     1.27438128
H      2.45430212     0.74891390    -0.90808875
      14
Molecule      11209 -1440.51826717   O=CC1CC(=O)CO1
O     -0.23645063     0.44142332     1.03807019
C      0.47260932     0.76132671     0.12103852
C      1.15981711     2.12295941    -0.00979972
C      1.41362810     2.80592671     1.33225889
C      2.89041843     2.50601885     1.60170202
O      3.51278891     2.74877764     2.59840449
C      3.43403190     1.82319382     0.34259477
O      2.43141279     1.95017779    -0.65145476
H      0.69102071     0.07910850    -0.72980887
H      0.54499437     2.72348919    -0.69199056
H      1.27173214     3.88941317     1.28665461
H      0.78060477     2.40741003     2.12851052
H      4.35410741     2.30030599    -0.00639217
H      3.65905178     0.76984385     0.57495859
      16
Molecule      11210 -1633.32996417   O=CC1CCC(=O)C1
O      0.13219721    -0.13239758    -0.02451844
C      0.10410873     1.06768790     0.04491150
C      1.31028356     1.97513532     0.05586560
C      1.32755782     2.93120447    -1.17262997
C      2.24023961     4.08761359    -0.74492998
C      2.08746338     4.17787015     0.77787638
O      2.49969236     5.05981018     1.48203913
C      1.31751325     2.93847382     1.25724195
H     -0.86631042     1.62018722     0.10271300
H      2.20632812     1.34726010     0.05648469
H      1.66031289     2.42120014    -2.07870509
H      0.31159378     3.30162690    -1.35986465
H      3.29346075     3.85935262    -0.95325836
H      2.02166293     5.04813906    -1.21693805
H      0.29513914     3.26489056     1.49930229
H      1.74873559     2.52922268     2.17285746
      15
Molecule      11211 -1527.51868999   O=CC1CCC(=O)N1
O     -0.14135526     0.00485075    -0.11285301
C     -0.04931815     1.20102610    -0.01932663
C      1.26447280     1.95100461     0.03000772
C      1.43073351     2.82055995     1.31196383
C      2.94309300     2.76623052     1.58134337
C      3.39376022     1.43947962     0.95390518
O      4.41451270     0.83089757     1.17306911
N      2.40949807     1.07922348     0.06787240
H     -0.94805775     1.85692271     0.01861124
H      1.27210736     2.60714418    -0.85984217
H      1.03823317     3.82956297     1.17604747
H      0.88616536     2.35585334     2.14061231
H      3.47693677     3.58325650     1.08270057
H      3.20912215     2.79408999     2.63865973
H      2.41371699     0.18487846    -0.39689681
      14
Molecule      11212 -1460.33062364   O=CC1CCC(=O)O1
O     -0.60744822     0.78156457     0.94517968
C      0.34443598     0.76595176     0.21107856
C      1.26946492     1.96410203    -0.00260884
C      1.46231918     2.83401169     1.25187551
C      2.75532897     2.26427173     1.84408906
C      3.46004535     1.61443722     0.65837560
O      4.59106164     1.24635819     0.56469314
O      2.56676076     1.47890948    -0.37487715
H      0.62477113    -0.12833086    -0.38602221
H      0.87441981     2.53077447    -0.85460781
H      1.58958663     3.88130630     0.96886152
H      0.59371370     2.75295135     1.90648137
H      3.41069321     3.00046742     2.31031581
H      2.56160340     1.48167270     2.58638906
      15
Molecule      11213 -1525.74158318   O=CC1CNC(=O)C1
O     -0.52499745     0.38170928     0.12574525
C     -0.07990567     1.49889572     0.11314556
C      1.39393837     1.83901084     0.01871757
C      1.64222317     2.80345197    -1.17995639
N      1.65287199     4.11119838    -0.55883637
C      1.84358438     4.12075116     0.79868384
O      1.99039370     5.10071108     1.49142522
C      1.84310730     2.65677873     1.25269459
H     -0.74979501     2.38908137     0.17415459
H      1.94259985     0.90364789    -0.09741302
H      2.59536971     2.56725488    -1.67164806
H      0.85347990     2.72720889    -1.93805591
H      1.73313164     4.96841160    -1.08286275
H      1.19746287     2.53497461     2.12597426
H      2.85735683     2.38947316     1.56432946
      14
Molecule      11214 -1413.16889447   O=CC1CNC(=O)N1
O      0.09926898    -0.12540310     0.05425292
C      0.04661613     1.06825364     0.18026457
C      1.24929844     1.99242050     0.00533714
C      1.49108907     2.89923353     1.24110784
N      2.46194106     2.10977366     1.97252130
C      3.14803486     1.23562926     1.13812075
O      4.11217718     0.56980053     1.42492926
N      2.50343521     1.28047668    -0.10622352
H     -0.91016576     1.59418190     0.40455868
H      1.03732407     2.61091400    -0.87854096
H      1.88199166     3.87639182     0.92736091
H      0.57268740     3.06665874     1.81447358
H      2.96428752     2.49040654     2.75815892
H      2.49479330     0.40311046    -0.60802055
      13
Molecule      11215 -1347.21639426   O=CC1CNC(=O)O1
O     -0.81102265     0.83645598     0.53150653
C      0.25116503     0.81873727    -0.02997158
C      1.28052886     1.94575737     0.08217107
C      1.35345758     2.55350489     1.49571753
N      2.48731669     1.81093952     2.01100250
C      3.28087968     1.30926520     1.00579291
O      4.37697494     0.83595344     1.07958786
O      2.58297738     1.42082128    -0.17996244
H      0.57014160    -0.01425692    -0.69143155
H      1.04626171     2.69184577    -0.68533281
H      1.53303556     3.63552898     1.46800936
H      0.42836290     2.35580490     2.04283072
H      2.92769194     2.03110040     2.88882464
      14
Molecule      11216 -1458.10359253   O=CC1COC(=O)C1
O     -0.30768253     0.12739627     0.08829554
C     -0.07787637     1.30660194     0.12953449
C      1.30626243     1.91508963     0.01085904
C      1.35849208     2.93470537    -1.15723681
O      1.11465591     4.22595203    -0.59163122
C      1.29606563     4.22654491     0.75942432
O      1.19848995     5.21643633     1.41945134
C      1.62780860     2.80990291     1.22112047
H     -0.89812487     2.05176815     0.25847028
H      2.01913993     1.10166792    -0.13049375
H      2.34294953     2.93265096    -1.63716878
H      0.59881696     2.75648284    -1.92323941
H      1.06520791     2.57408664     2.12697461
H      2.69023566     2.76996617     1.48034576
      13
Molecule      11217 -1346.59641491   O=CC1COC(=O)N1
O      0.08021595    -0.12184590     0.00549650
C      0.02606696     1.07308598     0.11755715
C      1.24334062     1.98678116     0.00366059
C      1.49832803     2.83282607     1.27757529
O      2.51529322     2.12607338     1.98130170
C      3.11088665     1.20729251     1.15419130
O      4.02056488     0.50982589     1.48979515
N      2.48902376     1.26677916    -0.08753608
H     -0.93616565     1.60623045     0.29217008
H      1.06852457     2.64562209    -0.85835065
H      1.85947217     3.83384060     1.02169301
H      0.61724402     2.92485443     1.91875479
H      2.50768467     0.40533443    -0.61468414
      12
Molecule      11218 -1279.12157672   O=CC1COC(=O)O1
O     -0.81053009     0.81453242     0.52193756
C      0.23941501     0.80851259    -0.06148845
C      1.27718613     1.92263737     0.08717325
C      1.37523619     2.49274030     1.51049364
O      2.55792776     1.87304848     2.02250519
C      3.27417356     1.31561936     1.01652964
O      4.34698004     0.82202242     1.12776710
O      2.58046450     1.39935584    -0.16037285
H      0.53704354     0.00227186    -0.76401441
H      1.05910804     2.69117886    -0.66286069
H      1.50384297     3.57835758     1.52420129
H      0.51610559     2.21031074     2.12083973
      12
Molecule      11219 -1267.56536234   O=CC1OCC(=O)O1
O     -0.72773759     0.71858996     0.53792064
C      0.08384182     0.96424134    -0.30829107
C      1.34331866     1.79811392    -0.05193637
O      2.46736667     0.98327920    -0.31585065
C      3.38480693     1.73682993    -1.08630211
C      2.57758618     2.91125946    -1.61895519
O      2.87384341     3.73814617    -2.42165453
O      1.36837687     2.87472733    -0.97800652
H      0.01044188     0.60097308    -1.35562193
H      1.34490649     2.19041142     0.97368527
H      4.22381246     2.10797949    -0.48150074
H      3.77908661     1.12840001    -1.90396112
      15
Molecule      11220 -1524.67983716   O=CN1CCC(=O)C1
O      0.03710518    -0.00978456     0.24931004
C      0.06931596     1.20206076     0.20984629
N      1.16143413     1.93454712    -0.13216384
C      1.23822018     3.39635420    -0.08575760
C      2.65818601     3.66769601     0.42903558
C      3.45759934     2.43945962    -0.02261676
O      4.65136724     2.35409743    -0.10984573
C      2.45948152     1.32587742    -0.36117380
H     -0.80003618     1.84444966     0.45523841
H      1.10181238     3.82896772    -1.08631950
H      0.45287055     3.79415544     0.56097783
H      3.11050036     4.58977750     0.06130559
H      2.68113506     3.69272810     1.52528782
H      2.59499004     0.44590245     0.27472896
H      2.60652160     1.00368873    -1.40090069
      18
Molecule      11221 -1828.41952053   CC1=CC(CC1)C#C
C      0.03134371     1.58736304     0.08713528
C      0.02668770     0.09171919     0.05516797
C     -0.35191969    -0.69263302    -0.95424952
C     -0.15816418    -2.17051570    -0.65111571
C      0.06391077    -2.16368715     0.89426190
C      0.53328310    -0.72962277     1.22454230
C     -1.25550757    -3.02842836    -1.08597285
C     -2.16377550    -3.73238101    -1.44030935
H      1.04510401     1.97605567     0.24917507
H     -0.35107524     2.01427467    -0.84375310
H     -0.58124481     1.96592192     0.91523579
H     -0.72202438    -0.35205969    -1.91451827
H      0.75732326    -2.52120419    -1.15370965
H     -0.89446747    -2.36149933     1.38148481
H      0.76385456    -2.93859138     1.21483350
H      1.62909902    -0.66052420     1.28996015
H      0.14841247    -0.37438312     2.18790232
H     -2.96487362    -4.35371340    -1.75526007
      17
Molecule      11222 -1747.12378630   CC1=CC(CC1)C#N
C     -0.04582743     1.55842426     0.07978104
C      0.00672947     0.06444234     0.04029465
C     -0.28490728    -0.72280535    -0.99549747
C     -0.05014395    -2.19195439    -0.68578435
C      0.09779391    -2.19787001     0.86799612
C      0.47520422    -0.74448952     1.23264204
C     -1.11277610    -3.07682638    -1.16690609
N     -1.95372696    -3.77319303    -1.54682924
H      0.94123487     1.98070807     0.30705572
H     -0.38586019     1.97821441    -0.87017870
H     -0.72185382     1.90563485     0.87096694
H     -0.60992263    -0.39032063    -1.97409651
H      0.88135271    -2.53123791    -1.16245716
H     -0.86681413    -2.45445788     1.31274377
H      0.82496541    -2.93798378     1.20744752
H      1.55930059    -0.62379622     1.36921306
H      0.01142610    -0.41821008     2.17051784
      16
Molecule      11223 -1619.62578487   CC1=CC(NC1)C#N
C      0.03022118     1.53367343     0.04640261
C      0.04184393     0.04092875     0.00145872
C     -0.10163380    -0.75055867    -1.05915199
C     -0.05384450    -2.21042889    -0.65831315
N      0.42530979    -2.15079810     0.73111450
C      0.21013054    -0.79205364     1.25003679
C     -1.38462485    -2.84874303    -0.79485283
N     -2.41830399    -3.36220725    -0.86927532
H      0.97082498     1.92266074     0.45481631
H     -0.11779151     1.96563277    -0.94617235
H     -0.77065518     1.89890766     0.70111837
H     -0.26379084    -0.44173467    -2.08342292
H      0.64099632    -2.79111253    -1.28162670
H      0.01491220    -2.86940201     1.31239889
H      1.07205947    -0.46838140     1.85016007
H     -0.67979269    -0.69590215     1.89608167
      16
Molecule      11224 -1636.14936421   CC1=CC(OC1)C#C
C      0.04764018     1.54062101     0.04297667
C      0.04209548     0.04733498     0.00983408
C     -0.13290442    -0.76761267    -1.02530878
C     -0.08726074    -2.20975121    -0.57138147
O      0.23385987    -2.13988579     0.82346180
C      0.23399515    -0.78281540     1.25374136
C     -1.35349274    -2.91863827    -0.79955505
C     -2.38683145    -3.49689141    -1.00494475
H      1.00113842     1.92489910     0.42592723
H     -0.11713434     1.96535196    -0.95011368
H     -0.73459720     1.92173603     0.71125339
H     -0.31598676    -0.49029643    -2.05505275
H      0.71496810    -2.77114116    -1.07559985
H      1.18672774    -0.56568791     1.76024403
H     -0.57045258    -0.60896732     1.98761532
H     -3.29980915    -4.01063588    -1.17935509
      15
Molecule      11225 -1553.52519243   CC1=CC(OC1)C#N
C      0.01427374     1.52732619     0.04367023
C      0.03040803     0.03491850     0.00222933
C     -0.10427209    -0.77452805    -1.04411198
C     -0.04350752    -2.21422166    -0.58806801
O      0.25249601    -2.15559285     0.80044025
C      0.19953475    -0.79950693     1.24617920
C     -1.32313778    -2.92576381    -0.82423667
N     -2.31920791    -3.47513039    -1.02671681
H      0.95067582     1.92039303     0.45761200
H     -0.12737767     1.95538092    -0.95116416
H     -0.79295257     1.89105625     0.69098553
H     -0.26303354    -0.49688208    -2.07732440
H      0.74447002    -2.78963071    -1.09552122
H      1.12807695    -0.56964521     1.78738678
H     -0.63601160    -0.65855580     1.94981753
      15
Molecule      11226 -1534.27382943   CC1=NC(CO1)C#C
C      0.05788193     1.53037747    -0.05198779
C     -0.03693124     0.04348801    -0.04613677
N     -1.05596024    -0.64198586     0.28209222
C     -0.67697006    -2.06446559     0.12396862
C      0.81357940    -2.01116237    -0.34680549
O      1.09541413    -0.60285938    -0.44094680
C     -0.86336423    -2.82846699     1.35375803
C     -0.98889962    -3.47711143     2.35719147
H      0.86221985     1.85839957     0.61364691
H      0.29944086     1.88994895    -1.05697727
H     -0.88821886     1.95952461     0.27502349
H     -1.31222542    -2.50357657    -0.65535042
H      1.49864528    -2.46093589     0.37508807
H      0.96719562    -2.46433201    -1.32906343
H     -1.11384261    -4.04284688     3.24722256
      14
Molecule      11227 -1401.29139524   NC1=NC(CN1)C#N
N      0.07904375     1.35808560     0.13688015
C     -0.01374552    -0.00821311     0.02559349
N     -1.10456597    -0.67353382     0.15326753
C     -0.73326785    -2.08868631     0.03839295
C      0.83545783    -2.13199103     0.02151783
N      1.15741285    -0.72211630    -0.23503434
C     -1.29598855    -2.90079730     1.12603938
N     -1.71417338    -3.56026078     1.97761629
H      0.74915215     1.79718304    -0.47759419
H     -0.82227815     1.81365853     0.13576237
H     -1.13133286    -2.49433721    -0.90166363
H      1.23294454    -2.47181354     0.98388755
H      1.22085576    -2.78417326    -0.76539579
H      1.98948628    -0.36868432     0.21897222
      14
Molecule      11228 -1419.67428514   NC1=NC(CO1)C#C
N      0.02069647     1.40285608    -0.22789994
C     -0.04161330     0.04448443    -0.10223803
N     -1.04974888    -0.63780992     0.28015294
C     -0.66201207    -2.05064284     0.12843338
C      0.85045310    -1.99294057    -0.27533553
O      1.09665685    -0.59234695    -0.49292337
C     -0.88826556    -2.83944010     1.33745444
C     -1.04811564    -3.51206930     2.32023252
H      0.94226428     1.80437135    -0.15329954
H     -0.70534637     1.89685561     0.26643719
H     -1.25239841    -2.49772936    -0.68354238
H      1.50536400    -2.34764684     0.52457469
H      1.07229665    -2.53272271    -1.19819054
H     -1.20413754    -4.09718044     3.19251743
      13
Molecule      11229 -1337.37704579   NC1=NC(CO1)C#N
N      0.01796333     1.36320651    -0.12986286
C     -0.04637968     0.00704464    -0.07699077
N     -1.10135305    -0.69714770     0.09421170
C     -0.66113772    -2.09323882     0.04035363
C      0.85790366    -2.01784842    -0.33130188
O      1.14780092    -0.61134488    -0.27753663
C     -0.88549428    -2.77883155     1.32492706
N     -1.03881898    -3.33271170     2.32725821
H      0.92251719     1.77540880     0.03081737
H     -0.76962577     1.84695238     0.27005560
H     -1.22216632    -2.64512984    -0.72251207
H      1.50861891    -2.53916887     0.37215808
H      1.04815381    -2.37722756    -1.34601644
      18
Molecule      11230 -1804.47752425   CC1=CC(CC1)C=O
C     -0.05552958     1.55539991     0.08064041
C      0.00566129     0.06142503     0.03899971
C     -0.23618577    -0.72591826    -1.01180992
C     -0.02821272    -2.19821815    -0.71309089
C      0.11977785    -2.20844121     0.83703800
C      0.43463391    -0.74905644     1.24313673
C     -1.20652745    -3.03639823    -1.17015582
O     -1.16605107    -3.90532527    -2.00136918
H      0.91889181     1.98234877     0.35045536
H     -0.35732178     1.97674605    -0.88169664
H     -0.76563659     1.89878126     0.84347754
H     -0.51353907    -0.37429552    -2.00004568
H      0.86017007    -2.58942977    -1.22424311
H     -0.83230588    -2.51418563     1.28677548
H      0.87435777    -2.92388799     1.17028543
H      1.50558209    -0.59688747     1.43902315
H     -0.08628385    -0.44856426     2.16009883
H     -2.16347238    -2.76799256    -0.65991476
      16
Molecule      11231 -1612.10320136   CC1=CC(OC1)C=O
C     -0.07763294     1.49435330     0.04637007
C      0.01240587     0.00452943     0.00625012
C     -0.09198295    -0.81579417    -1.03711671
C      0.02330138    -2.24870862    -0.56638505
O      0.36880632    -2.16581553     0.79959235
C      0.23983194    -0.82054155     1.24918130
C     -1.30618954    -2.97630758    -0.78346058
O     -2.07531310    -3.27348800     0.08836802
H      0.84599595     1.93625661     0.44003885
H     -0.26200908     1.91426000    -0.94526111
H     -0.88787614     1.81923141     0.71087281
H     -0.27069500    -0.53839255    -2.06794212
H      0.79841441    -2.81379195    -1.11260976
H      1.15526777    -0.53188238     1.78635708
H     -0.59944884    -0.72749326     1.95687435
H     -1.51736049    -3.19658642    -1.85806320
      17
Molecule      11232 -1699.26677664   CC1=CN(CC1)C=O
C     -0.00971883     1.51191427     0.07295458
C      0.01134837     0.02255702    -0.00947255
C     -0.00263255    -0.73541494    -1.10838609
N      0.01850046    -2.10851237    -0.81772557
C      0.12117987    -2.30633963     0.63954654
C      0.02561131    -0.86853378     1.21985681
C     -0.02186808    -3.10112801    -1.74772235
O     -0.08720184    -2.92868503    -2.94847366
H      0.87251434     1.89781067     0.60067277
H     -0.03356607     1.96759558    -0.92050577
H     -0.88578370     1.87000192     0.63006148
H     -0.03170749    -0.44617194    -2.14828707
H     -0.68146415    -2.95731505     0.99675966
H      1.07594471    -2.77995641     0.89058513
H      0.86974618    -0.64391491     1.88232312
H     -0.88228739    -0.73064294     1.82134291
H      0.01038184    -4.10422203    -1.27829378
      15
Molecule      11233 -1512.31539058   CC1=NC(CO1)C=O
C     -0.07275221     1.57039768    -0.29619546
C     -0.06917085     0.08857961    -0.14180807
N     -1.08861336    -0.67504351    -0.19345581
C     -0.58848791    -2.03799957     0.05066361
C      0.94340530    -1.89112985     0.17009699
O      1.15266966    -0.46382933     0.07007420
C     -1.25846304    -2.59284915     1.30497779
O     -0.67157492    -3.12706215     2.20959466
H      0.55866837     1.86361168    -1.14050689
H     -1.09094183     1.92141317    -0.45843975
H      0.34261479     2.04194994     0.59977426
H     -0.88991991    -2.69347100    -0.77895534
H      1.31463475    -2.24348892     1.13518931
H      1.49485571    -2.37719891    -0.63799054
H     -2.35962417    -2.45328415     1.31830198
      14
Molecule      11234 -1397.95806495   NC1=NC(CO1)C=O
N     -0.05729841     1.41318032    -0.40064252
C     -0.09061139     0.06638601    -0.19277395
N     -1.13750558    -0.66838213    -0.13897959
C     -0.64387693    -2.03338749     0.07341909
C      0.89747260    -1.92730361     0.00892822
O      1.13553073    -0.50466929    -0.08704302
C     -1.16290348    -2.53671608     1.41820205
O     -0.48459108    -3.06705660     2.26009290
H      0.77955473     1.88482873    -0.09724820
H     -0.92298282     1.89259921    -0.21287301
H     -1.04502707    -2.71130927    -0.69473100
H      1.37437189    -2.31040271     0.91350871
H      1.32885423    -2.40755363    -0.87259774
H     -2.24761192    -2.35190893     1.56838582
      18
Molecule      11235 -1828.98929913   CC1=CCC(C1)C#C
C     -0.00468992     1.50280438     0.04512594
C      0.02523261     0.00860411    -0.01734204
C     -0.00699945    -0.76031302    -1.10789142
C     -0.02356126    -2.23340698    -0.78786748
C      0.38988192    -2.25925852     0.71754122
C      0.03880513    -0.83441343     1.24153909
C     -0.19125974    -3.34898054     1.48675574
C     -0.68424963    -4.24528165     2.11923119
H      0.87546221     1.89700403     0.56907443
H     -0.03510290     1.94805086    -0.95303734
H     -0.88095718     1.85801163     0.60289851
H     -0.06296375    -0.38548008    -2.12479081
H     -1.02502177    -2.66216909    -0.92655795
H      0.65890034    -2.82815961    -1.40419121
H      1.48210875    -2.35549584     0.74971215
H      0.75921848    -0.48569483     1.99004947
H     -0.94600430    -0.82288533     1.72814991
H     -1.11417270    -5.03872848     2.67834825
      17
Molecule      11236 -1747.59755595   CC1=CCC(C1)C#N
C     -0.06907412     1.47706093     0.06357670
C      0.01554373    -0.01433767    -0.00587289
C     -0.03459926    -0.78373729    -1.09492002
C      0.02055064    -2.25756219    -0.78260188
C      0.49030904    -2.26301828     0.70553207
C      0.11826058    -0.85310149     1.25217308
C     -0.04899529    -3.36615436     1.49337587
N     -0.48406569    -4.23748266     2.11646083
H      0.81937956     1.90337919     0.54623459
H     -0.16416102     1.92147622    -0.93048553
H     -0.93099034     1.79601874     0.66347980
H     -0.14957685    -0.41343056    -2.10791353
H     -0.96528978    -2.72847815    -0.88988272
H      0.70782337    -2.82099192    -1.42165149
H      1.58170239    -2.35340411     0.71483224
H      0.86618004    -0.48332276     1.96175051
H     -0.83951459    -0.87039372     1.78901116
      15
Molecule      11237 -1535.14732261   CC1=NCC(O1)C#C
C     -0.17530138     1.40001071     0.15783129
C      0.00838744    -0.06626804    -0.03161978
N     -0.17475942    -0.72163927    -1.10288086
C      0.11900289    -2.12330229    -0.80355810
C      0.52703550    -2.13392813     0.70943092
O      0.41871134    -0.73577414     1.08726752
C     -0.31800002    -2.95967733     1.55784107
C     -1.01568501    -3.66960444     2.23071582
H      0.76230308     1.85993405     0.48514448
H     -0.49951004     1.85233582    -0.77856028
H     -0.92000613     1.58896729     0.93716938
H     -0.76004935    -2.74733782    -0.98802326
H      0.92924264    -2.48953410    -1.44175400
H      1.57537074    -2.42032606     0.84329441
H     -1.63059831    -4.29223231     2.83278982
      14
Molecule      11238 -1450.99516527   CC1=NCC(O1)C#N
C     -0.17687717     1.38827490     0.16411065
C      0.00876874    -0.07448137    -0.03464794
N     -0.18975908    -0.73702747    -1.09651236
C      0.12645247    -2.13399948    -0.80702052
C      0.53833532    -2.13334115     0.70559524
O      0.45121037    -0.74691753     1.08069959
C     -0.34339564    -2.93557456     1.55880301
N     -1.03568612    -3.59490125     2.20731778
H      0.76472653     1.84956842     0.47730651
H     -0.51860621     1.84270719    -0.76481181
H     -0.90910418     1.57029735     0.95664901
H     -0.73976703    -2.77359270    -0.99580273
H      0.94579577    -2.48233621    -1.44280893
H      1.56902680    -2.46520595     0.85952769
      14
Molecule      11239 -1400.85527616   NC1=NCC(N1)C#N
N      0.07998539     1.31644496     0.20471312
C     -0.03143219    -0.04425526     0.03556560
N     -1.11833349    -0.71264744     0.09984652
C     -0.76735048    -2.11820836    -0.05783180
C      0.80837007    -2.17587307    -0.03063487
N      1.15415067    -0.75841485    -0.22103283
C      1.33856350    -2.70818881     1.23174176
N      1.76948576    -3.11967466     2.22250897
H      0.77349442     1.76587356    -0.37595670
H     -0.81482212     1.78460568     0.18531657
H     -1.20536458    -2.73652656     0.73078478
H     -1.13283166    -2.50072947    -1.01849957
H      1.20447805    -2.78821018    -0.84580616
H      1.97420008    -0.43889050     0.27951536
      14
Molecule      11240 -1420.23214106   NC1=NCC(O1)C#C
N      0.12392315     1.27244699     0.08500513
C     -0.02724211    -0.08216809    -0.02520154
N     -1.08675994    -0.75539405     0.18601265
C     -0.77221031    -2.13755484    -0.15663993
C      0.75296439    -2.12421588    -0.53510831
O      1.09869821    -0.71697757    -0.46570585
C      1.60162791    -2.90116151     0.35643386
C      2.27676474    -3.57070106     1.09106763
H      1.06234428     1.58571961     0.27961715
H     -0.59572226     1.72106346     0.62995122
H     -0.96323405    -2.80765430     0.68691046
H     -1.38072886    -2.48343154    -1.00032806
H      0.91713814    -2.44141041    -1.56951958
H      2.87875123    -4.15890726     1.73902559
      13
Molecule      11241 -1336.32596743   NC1=NCC(O1)C#N
N      0.12137990     1.26083056     0.08322058
C     -0.03223294    -0.08804098    -0.02435643
N     -1.07573025    -0.77445729     0.21619352
C     -0.77048935    -2.14767123    -0.16107552
C      0.75394962    -2.11873184    -0.53925125
O      1.08644329    -0.72129950    -0.51164724
C      1.60763274    -2.84945332     0.40505796
N      2.26023205    -3.44988038     1.14552802
H      1.06290218     1.58625439     0.23679749
H     -0.59096865     1.72075311     0.62770418
H     -0.96690450    -2.84107845     0.66142971
H     -1.37349273    -2.46750313    -1.01858356
H      0.94635995    -2.49505966    -1.54724572
      18
Molecule      11242 -1804.35641493   CC1=CCC(C1)C=O
C     -0.11971156     1.48273827     0.06722648
C      0.01231430    -0.00500319    -0.01262653
C     -0.07147419    -0.77396925    -1.09852916
C      0.06458639    -2.24428272    -0.79283187
C      0.55486633    -2.26257793     0.68812975
C      0.22377569    -0.84292010     1.23297130
C     -0.10573581    -3.35390530     1.49316348
O      0.46163045    -4.25354344     2.05651249
H      0.78134310     1.93841589     0.49714812
H     -0.28922396     1.92647850    -0.91732539
H     -0.95394435     1.77198427     0.71941080
H     -0.25678086    -0.40761480    -2.10292099
H     -0.90138081    -2.75990231    -0.90764244
H      0.76665557    -2.76696955    -1.45113248
H      1.63347815    -2.43241676     0.71979149
H      1.02357382    -0.46127838     1.87762496
H     -0.68828289    -0.84355887     1.85034081
H     -1.21971755    -3.26509175     1.53127251
      17
Molecule      11243 -1697.80718962   CC1=CCN(C1)C=O
C     -0.08585680     1.46976336     0.06316930
C     -0.02990171    -0.02195388    -0.00143668
C     -0.05674834    -0.80715970    -1.07808377
C      0.01992585    -2.26568400    -0.72728049
N      0.09708708    -2.22070674     0.73484213
C      0.07092715    -0.85510919     1.25614027
C      0.18278860    -3.34298822     1.48497795
O      0.20383956    -4.47255950     1.03690342
H      0.80462815     1.88021189     0.55570761
H     -0.15503081     1.90944113    -0.93476752
H     -0.95056261     1.81039009     0.64654168
H     -0.12552650    -0.46413599    -2.10329787
H     -0.85674360    -2.83970804    -1.05758253
H      0.89847083    -2.77027828    -1.15232434
H      0.97819260    -0.61571327     1.83185670
H     -0.78544655    -0.68576452     1.92685191
H      0.23266484    -3.12015244     2.57065762
      15
Molecule      11244 -1510.40085919   CC1=NCC(O1)C=O
C     -0.18986114     1.35749306     0.20213720
C      0.01609127    -0.10179882    -0.00241053
N     -0.29325804    -0.77963760    -1.03088292
C      0.12382339    -2.15932620    -0.77451138
C      0.58471836    -2.13915722     0.72215229
O      0.61465536    -0.74885799     1.04495435
C     -0.40103863    -2.87696703     1.61095893
O     -1.19042173    -2.35112611     2.34672190
H      0.76670139     1.84869308     0.40586197
H     -0.64514491     1.79237765    -0.68668857
H     -0.83487613     1.52533120     1.06990558
H     -0.70510528    -2.85409269    -0.94825076
H      0.93554703    -2.44361246    -1.45284760
H      1.58367347    -2.56561423     0.86300949
H     -0.35266249    -3.98489086     1.48940192
      18
Molecule      11245 -1800.46334618   CC1CC(C=O)C=C1
C      0.05062619     1.59420980    -0.04315071
C      0.03481366     0.06311905     0.03700800
C      0.71282908    -0.63535734    -1.17370176
C      1.46304273    -1.87498330    -0.60960550
C      2.82869459    -2.05155325    -1.24525040
O      3.23801923    -3.06497236    -1.74794441
C      1.56287888    -1.54702284     0.87074858
C      0.79718654    -0.51211086     1.20848385
H      1.07785941     1.97115288    -0.09651874
H     -0.48534053     1.94616369    -0.93070902
H     -0.42727904     2.04288479     0.83398824
H     -1.01546645    -0.25776498     0.11105572
H      0.00913635    -0.90481323    -1.96439926
H      1.44243876     0.05628400    -1.61510089
H      0.91269359    -2.81025844    -0.76942228
H      3.45904889    -1.13044171    -1.20429892
H      2.16415800    -2.13920178     1.55164632
H      0.67996266    -0.13023692     2.21776610
      17
Molecule      11246 -1695.81672958   CC1CN(C=O)C=C1
C      0.01328869     1.56815893     0.00460559
C     -0.01490807     0.03120989     0.00259895
C      0.76502160    -0.59625834    -1.19570090
N      1.91487505    -1.27474553    -0.57262789
C      2.94398479    -1.86917782    -1.23970720
O      3.87045493    -2.45000038    -0.71276539
C      1.77113690    -1.25514082     0.82171349
C      0.69330307    -0.56980459     1.20170325
H      1.04396641     1.93752087     0.02017052
H     -0.48390569     1.97275362    -0.88374721
H     -0.49871858     1.96657213     0.88629548
H     -1.06267592    -0.28995198    -0.03556351
H      0.15020753    -1.32130483    -1.73927797
H      1.10380440     0.16349962    -1.90664820
H      2.83929893    -1.75946442    -2.33690348
H      2.51624525    -1.77343416     1.40628334
H      0.38097638    -0.41082880     2.22402921
      16
Molecule      11247 -1584.67790002   CC1CN(C=O)C=N1
C     -0.07337928     1.54739453     0.03091321
C      0.04910910     0.02515699    -0.00088818
C      0.84510489    -0.51430899    -1.23499139
N      1.90469343    -1.29632132    -0.58561285
C      2.90010667    -2.00992203    -1.20309864
O      3.76133380    -2.63091325    -0.62262862
C      1.74843439    -1.16622053     0.79799567
N      0.76481911    -0.46759292     1.19522261
H      0.91709042     2.01421698     0.02256410
H     -0.63448307     1.91112195    -0.83615906
H     -0.59097900     1.86529634     0.93922491
H     -0.95757318    -0.40858727     0.01680615
H      0.23656901    -1.14427307    -1.88941552
H      1.27150253     0.29806993    -1.83331365
H      2.82492111    -1.95539136    -2.30590785
H      2.46616714    -1.66455092     1.43761370
      16
Molecule      11248 -1611.35834762   CC1OC(C=O)C=C1
C      0.40091494     1.42283853    -0.30703376
C     -0.00243262    -0.01028771     0.04367807
O      0.32334735    -0.90381334    -1.03499122
C      1.31243142    -1.82362233    -0.63824109
C      2.65542761    -1.58064441    -1.33554663
O      2.94491695    -0.58445258    -1.93896458
C      1.46740246    -1.62619470     0.85538581
C      0.72589653    -0.58996409     1.22784844
H      1.47280683     1.47108949    -0.51329335
H     -0.13772304     1.75359080    -1.19911146
H      0.15841968     2.10429935     0.51546122
H     -1.09260294    -0.05193475     0.18997671
H      0.99578232    -2.85003429    -0.89322500
H      3.37458414    -2.42603054    -1.21525916
H      2.11356739    -2.23381289     1.47493246
H      0.63878255    -0.18386154     2.22767488
      16
Molecule      11249 -1613.49438985   OC1CC(C=O)C=C1
O      0.02945461     1.45282300     0.04213096
C      0.08389848     0.03400555     0.03184781
C     -1.30876638    -0.65673814     0.07009636
C     -1.23812149    -1.85935283    -0.90952273
C     -2.46837173    -1.95789296    -1.79372225
O     -3.13947216    -2.94390508    -1.94491502
C      0.01427929    -1.55930638    -1.71632900
C      0.72119440    -0.55452512    -1.20473349
H     -0.39293106     1.73296743    -0.77799566
H      0.67165929    -0.21342661     0.92441181
H     -1.61059840    -0.95728596     1.07492150
H     -2.05053951     0.07181497    -0.28168659
H     -1.14372443    -2.81753527    -0.38571477
H     -2.71164109    -1.00458823    -2.32296715
H      0.28904892    -2.15042222    -2.58322243
H      1.66957814    -0.18870541    -1.58266339
      15
Molecule      11250 -1510.21323386   OC1CN(C=O)C=C1
O     -0.02812527     1.45580737    -0.05500628
C      0.02855631     0.03653173     0.04500596
C     -1.36978348    -0.64871258    -0.01756148
N     -1.40032203    -1.28594858    -1.34204805
C     -2.49100419    -1.85405225    -1.93858203
O     -2.47822108    -2.40754725    -3.01680367
C     -0.11285548    -1.27138945    -1.88595761
C      0.75264673    -0.59995226    -1.11895691
H     -0.17681110     1.67266430    -0.98266209
H      0.50015398    -0.15070715     1.01343977
H     -1.46917114    -1.40797856     0.76549545
H     -2.16682011     0.08940606     0.09802301
H     -3.40001647    -1.74804038    -1.31612424
H      0.03667767    -1.78508707    -2.82437660
H      1.79976561    -0.44246400    -1.33139163
      18
Molecule      11251 -1824.03197433   CC1CC(C=C1)C#C
C      0.59720881     1.64094866    -0.08264511
C     -0.11518417     0.29230962     0.12375518
C      0.09270220    -0.70709324    -1.04719980
C      1.20640345    -1.69508715    -0.57428435
C      1.16488636    -1.52986286     0.93906176
C      0.44833555    -0.47105198     1.30324211
C      1.01117015    -3.06591107    -1.03391286
C      0.84529287    -4.19593476    -1.40996445
H      1.66782010     1.49567031    -0.26336847
H      0.17673729     2.17858640    -0.93901092
H      0.49389028     2.28195859     0.79925577
H     -1.18429220     0.49636060     0.26326409
H     -0.82407915    -1.27648227    -1.21838031
H      0.35491384    -0.21292427    -1.98622357
H      2.18871725    -1.35946889    -0.94050480
H      1.69799901    -2.20396102     1.59886736
H      0.31402029    -0.13431557     2.32614170
H      0.70036974    -5.19372836    -1.74237135
      17
Molecule      11252 -1742.72368990   CC1CC(C=C1)C#N
C      0.05217165     1.65203493     0.00117728
C      0.01747616     0.12044195     0.05161308
C      0.67545361    -0.55495659    -1.17996277
C      1.39760335    -1.82839618    -0.63836488
C      1.53159231    -1.52616550     0.84875771
C      0.78570413    -0.48515104     1.20515041
C      0.63458150    -3.06237432    -0.86598553
N      0.03160295    -4.03317039    -1.04182495
H      1.08318360     2.01827100    -0.05454842
H     -0.48816930     2.02757934    -0.87380609
H     -0.41260388     2.08820947     0.89132172
H     -1.03445235    -0.19156125     0.13049081
H     -0.03375355    -0.78433923    -1.97709947
H      1.43637326     0.11432346    -1.59345574
H      2.37254549    -1.96631569    -1.12029714
H      2.13438722    -2.14310121     1.50363058
H      0.69953627    -0.10433933     2.21753131
      16
Molecule      11253 -1617.16971281   CC1NC(C=C1)C#N
C      0.13309517     1.65099080    -0.01943210
C     -0.00178936     0.12822400     0.07635269
N      0.60898307    -0.53738363    -1.09375546
C      1.31295021    -1.75215032    -0.66287440
C      1.49279330    -1.52233524     0.82630819
C      0.75672614    -0.49181973     1.22236080
C      0.55704985    -2.99946050    -0.92340961
N     -0.05058912    -3.95596300    -1.15423952
H      1.18638424     1.93405619    -0.09622404
H     -0.38788028     2.02741304    -0.90509374
H     -0.30398637     2.13595229     0.85999139
H     -1.07376503    -0.11708139     0.18103357
H     -0.05138869    -0.71477982    -1.83921073
H      2.27559547    -1.85122795    -1.18458904
H      2.12032375    -2.16033906     1.43367421
H      0.68188648    -0.11638071     2.23556866
      16
Molecule      11254 -1635.20872752   CC1OC(C=C1)C#C
C      0.20655282     1.63998249    -0.05027833
C     -0.05070030     0.14622594     0.13641983
O      0.39304822    -0.56182043    -1.03053451
C      1.21551637    -1.67222974    -0.66413301
C      1.43493230    -1.50745029     0.82637899
C      0.70831513    -0.49168579     1.27000425
C      0.58433277    -2.95563655    -0.99949385
C      0.08275987    -4.01403245    -1.26864812
H      1.27843126     1.83527665    -0.14693390
H     -0.29608669     1.99685166    -0.95338079
H     -0.17938328     2.20571844     0.80425188
H     -1.13506026    -0.01354003     0.26200382
H      2.15998720    -1.59725402    -1.22482031
H      2.07370313    -2.16950346     1.39509344
H      0.63675079    -0.14351786     2.29281404
H     -0.36550205    -4.94590370    -1.51065916
      15
Molecule      11255 -1552.40257799   CC1OC(C=C1)C#N
C      0.16463323     1.61695979    -0.05266197
C     -0.05686269     0.11795493     0.12517904
O      0.43161720    -0.57404449    -1.04084676
C      1.25756247    -1.66167546    -0.66057979
C      1.45285900    -1.50955472     0.83380736
C      0.69799403    -0.50944393     1.26633527
C      0.62371711    -2.95782738    -1.00235580
N      0.14397283    -3.97632670    -1.26190411
H      1.23229626     1.84206849    -0.12617475
H     -0.32987415     1.96246222    -0.96427699
H     -0.25484310     2.16726534     0.79562958
H     -1.13693508    -0.07661767     0.22516438
H      2.20326681    -1.60718106    -1.21879984
H      2.09689786    -2.16140407     1.40763367
H      0.60557644    -0.16571349     2.28866533
      15
Molecule      11256 -1506.23419631   CN1CC(N=C1)C#N
C     -0.05648525     1.39640797     0.06806488
N      0.00003738    -0.02257763    -0.20815445
C     -1.15965911    -0.87543156     0.05310816
C     -0.49465117    -2.29029188     0.02694532
N      0.96357496    -2.05877257     0.16196453
C      1.11382553    -0.79568442     0.01884706
C     -1.01058342    -3.17647962     1.07316924
N     -1.44992450    -3.85898061     1.89510817
H      0.92879299     1.83785412    -0.10178313
H     -0.76761778     1.88802516    -0.60333901
H     -0.35989500     1.60819647     1.10494805
H     -1.59843558    -0.65041511     1.03568698
H     -1.93490539    -0.75746357    -0.70821365
H     -0.67845112    -2.77864144    -0.93903140
H      2.08812396    -0.31473393     0.03285162
      16
Molecule      11257 -1637.58636090   OC1CC(C=C1)C#C
O     -0.42817905     1.55857555    -0.58113229
C      0.06947090     0.34020706    -0.02538761
C     -1.03246631    -0.67744939     0.36288802
C     -1.06411227    -1.73507651    -0.78397324
C      0.28475853    -1.52253844    -1.46035019
C      0.90395015    -0.42793389    -1.02500198
C     -1.27898792    -3.10140103    -0.32084218
C     -1.44937543    -4.22816506     0.06213569
H     -0.76504157     1.35786443    -1.46142718
H      0.63813061     0.66188533     0.85244650
H     -0.76098469    -1.17930489     1.29477628
H     -1.99297827    -0.18060174     0.51336641
H     -1.86371788    -1.49952824    -1.50237758
H      0.64961963    -2.20770494    -2.21691676
H      1.85652914    -0.05602953    -1.38516047
H     -1.60233175    -5.22283130     0.40080499
      15
Molecule      11258 -1555.51753499   OC1CC(C=C1)C#N
O     -0.32360455     1.54696665    -0.48689389
C      0.08037588     0.27405428     0.01137160
C     -1.09484990    -0.69077926     0.31961745
C     -1.13509596    -1.70136629    -0.86759428
C      0.23824353    -1.53409275    -1.50455977
C      0.89609991    -0.49119827    -1.00497171
C     -1.40863728    -3.07553850    -0.44531990
N     -1.62130688    -4.16241351    -0.11424142
H     -0.64354460     1.42276442    -1.38753709
H      0.64239500     0.50837954     0.92023131
H     -0.89737314    -1.23377050     1.24664984
H     -2.03140381    -0.14404648     0.44166041
H     -1.91660417    -1.43617984    -1.59312996
H      0.58557860    -2.20269305    -2.28311876
H      1.87367742    -0.15228788    -1.32793236
      18
Molecule      11259 -1831.70704264   CC1CC=C(C1)C#C
C     -0.68307539     1.30701783    -0.09845336
C      0.16920876     0.04740987     0.04355905
C      1.09938478    -0.24126840    -1.16620529
C      2.29386064    -0.90972358    -0.54103683
C      2.31651205    -0.75994452     0.79277616
C      1.11747345     0.04696575     1.27029108
C      3.31755438    -1.22284621     1.67972152
C      4.14070359    -1.59902022     2.47608762
H     -0.05233275     2.19676148    -0.20921936
H     -1.33459241     1.24921892    -0.97701242
H     -1.32132777     1.45821685     0.77857742
H     -0.49845376    -0.81647916     0.15002263
H      0.61347069    -0.85628505    -1.93250381
H      1.40112236     0.69066639    -1.66970218
H      3.06301214    -1.41539945    -1.11307268
H      1.43440436     1.06512490     1.53768170
H      0.65351076    -0.37971705     2.16513249
H      4.87618257    -1.93591582     3.16347977
      17
Molecule      11260 -1748.52878000   CC1CC=C(C1)C#N
C     -0.64700538     1.33623658    -0.08343767
C      0.16778039     0.05011568     0.03643821
C      1.11710591    -0.22505487    -1.16233077
C      2.28325335    -0.93915544    -0.53672453
C      2.27148898    -0.82847381     0.79904668
C      1.08651294    -0.01221587     1.28625671
C      3.25655434    -1.35260961     1.67933020
N      4.03997387    -1.76869494     2.42489478
H      0.00887293     2.21156864    -0.15408785
H     -1.28136907     1.32148501    -0.97578981
H     -1.29878702     1.47656724     0.78497369
H     -0.52333855    -0.79883521     0.10137313
H      0.63794738    -0.80599474    -1.95788635
H      1.45773402     0.71161880    -1.62960448
H      3.05420033    -1.44566782    -1.10532716
H      1.42099156     0.98781604     1.59501781
H      0.59252537    -0.45946772     2.15391892
      15
Molecule      11261 -1511.92256965   CC1CN=C(N1)C#N
C      0.09505037     1.51478280     0.11888118
C     -0.04589700    -0.00012321    -0.03781526
C      0.78294913    -0.58177108    -1.22262503
N      2.00770361    -1.15426257    -0.63663940
C      1.79235254    -1.18727143     0.62413978
N      0.56114753    -0.74343196     1.08632411
C      2.74707969    -1.70072013     1.57059087
N      3.49132674    -2.08963360     2.36432378
H      1.14960340     1.80482935     0.17304789
H     -0.35639321     2.02700912    -0.73688050
H     -0.40890506     1.87104099     1.02374229
H     -1.10279561    -0.26821417    -0.12267144
H      0.23930301    -1.38161646    -1.73996263
H      1.03830995     0.17676470    -1.96889510
H      0.51788787    -0.33899418     2.01198697
      15
Molecule      11262 -1533.90924643   CC1CN=C(O1)C#C
C     -0.27002775     1.53194198    -0.05520761
C      0.07340892     0.05460481     0.04447019
C      0.91906311    -0.50460227    -1.13389372
N      2.19366600    -0.92303004    -0.53852916
C      2.08746668    -0.69710086     0.71082955
O      0.93257873    -0.16494626     1.19789899
C      3.09674529    -0.95774847     1.68268513
C      3.94003515    -1.17419910     2.51021944
H      0.63416766     2.12690424    -0.21800077
H     -0.94978494     1.70087961    -0.89703774
H     -0.75803866     1.88320880     0.85782647
H     -0.83201073    -0.53634379     0.21521253
H      0.44410295    -1.36001055    -1.62630978
H      1.10082802     0.25329724    -1.90524553
H      4.69091227    -1.36829709     3.23598987
      14
Molecule      11263 -1446.93078644   CC1CN=C(O1)C#N
C     -0.25727783     1.53674665    -0.04499243
C      0.07471411     0.05728251     0.03895032
C      0.92376077    -0.49816545    -1.13996635
N      2.19416620    -0.93464521    -0.53996095
C      2.07070729    -0.71398166     0.70451595
O      0.93287820    -0.17998209     1.20033961
C      3.09084372    -0.99746404     1.67771398
N      3.90645892    -1.22372972     2.46335464
H      0.65028867     2.12869852    -0.19845995
H     -0.93251910     1.71603108    -0.88805177
H     -0.74829588     1.87996608     0.86905935
H     -0.83084289    -0.53267626     0.20630170
H      0.44991668    -1.34734509    -1.64216639
H      1.12261648     0.26413734    -1.90141211
      16
Molecule      11264 -1617.17159534   CN1CC=C(C1)C#N
C      0.02038901     1.42957262     0.03027096
N     -0.07474026    -0.00991255     0.13234621
C     -1.42939733    -0.55551027     0.21788497
C     -1.22985983    -1.85526471     0.93883653
C     -0.00450833    -1.90357421     1.47300681
C      0.75252272    -0.62715703     1.16767899
C      0.53772259    -2.95348990     2.25841593
N      1.00729717    -3.79341794     2.90340517
H      1.06266365     1.72366854    -0.12854415
H     -0.55785163     1.77939634    -0.83082710
H     -0.35040982     1.95946673     0.92872934
H     -2.12713121     0.08855023     0.79273290
H     -1.87376082    -0.68109111    -0.77943776
H     -1.99112591    -2.61882275     1.02796674
H      1.77340181    -0.81148729     0.80942557
H      0.83931561    -0.01318826     2.08568402
      16
Molecule      11265 -1645.34802552   OC1CC=C(C1)C#C
O      0.06054206     1.42245500    -0.01706183
C      0.01006885     0.00335907     0.00444697
C      0.62957039    -0.56926310     1.30576230
C     -0.56921516    -0.76881998     2.19561564
C     -1.71959092    -0.74170226     1.50025030
C     -1.44758535    -0.51680733     0.01837935
C     -3.02490209    -0.93166257     2.01214972
C     -4.15599827    -1.08334676     2.40006030
H     -0.41800139     1.74143584     0.75708936
H      0.55372722    -0.31108230    -0.88923834
H      1.14160812    -1.52511911     1.12297647
H      1.37949674     0.11809529     1.71156626
H     -0.50278996    -0.94637589     3.26238114
H     -2.12575744     0.20468660    -0.44648004
H     -1.55027142    -1.46061138    -0.53259238
H     -5.14638009    -1.22235416     2.75654252
      15
Molecule      11266 -1561.19084810   OC1CC=C(C1)C#N
O     -0.02849400     1.41936412    -0.01426088
C     -0.01411916    -0.00036095     0.02521793
C      0.58697546    -0.53111268     1.35650528
C     -0.61702930    -0.76324921     2.22584940
C     -1.75223202    -0.72317841     1.51570365
C     -1.49115569    -0.44968262     0.04580636
C     -3.05776582    -0.94167444     2.03261874
N     -4.13433624    -1.11854614     2.42255104
H      0.88260492     1.72997893    -0.01037642
H      0.51767158    -0.40356501    -0.84651395
H      1.14180640    -1.46805423     1.20744344
H      1.29424799     0.18696979     1.78836381
H     -0.56136938    -0.96177950     3.28927980
H     -2.12947040     0.33665551    -0.36536491
H     -1.65321103    -1.35449599    -0.55128929
      17
Molecule      11267 -1691.87534261   CC1CC(C=O)=CN1
C      0.11818218     1.52089081     0.04646951
C     -0.06031954     0.00279573    -0.02517900
C      0.68083570    -0.64316291    -1.23449409
C      1.90936274    -1.26335916    -0.59777073
C      3.02543326    -1.83149061    -1.30336991
O      3.14377682    -1.86004357    -2.51640956
C      1.75791252    -1.22427304     0.74874873
N      0.57025501    -0.67092471     1.13621748
H      1.18070237     1.78534920     0.03551214
H     -0.36244368     1.99975262    -0.81243172
H     -0.33247192     1.93502038     0.95549506
H     -1.12797523    -0.23671277    -0.03889624
H      0.06317578    -1.40740147    -1.71990309
H      0.93083942     0.09473352    -2.00246357
H      3.81686017    -2.25803447    -0.64270670
H      2.44434383    -1.60311944     1.49716977
H      0.48114907    -0.25483301     2.05107702
      18
Molecule      11268 -1807.52910280   CC1CC=C(C1)C=O
C     -0.04411319     1.54723988     0.01489987
C      0.07549009     0.02479266     0.00606843
C      0.91401406    -0.54950529    -1.17153159
C      1.54465118    -1.78126255    -0.58253942
C      1.44508486    -1.80325705     0.75544224
C      0.72730541    -0.58040694     1.27957515
C      1.99859158    -2.85741095     1.60598438
O      1.93799055    -2.86164129     2.81653745
H      0.94251962     2.01756090     0.09904560
H     -0.51301203     1.91697768    -0.90330737
H     -0.64985570     1.89239226     0.85917217
H     -0.93091444    -0.40366557    -0.07908250
H      0.31322972    -0.75724097    -2.06411928
H      1.69761934     0.15570897    -1.49004699
H      2.04938781    -2.53825809    -1.17523130
H      1.44810487     0.11428147     1.73309965
H      0.00178932    -0.82155223     2.06162717
H      2.49424204    -3.68674018     1.05195723
      16
Molecule      11269 -1575.04311963   CC1CN=C(N1)C=O
C      0.42575654     1.54889066     0.03417000
C      0.02276092     0.07390988     0.09708056
C      0.43405735    -0.73714688    -1.17263549
N      1.66268584    -1.46963223    -0.81862921
C      1.76272375    -1.36291059     0.45743004
N      0.77146309    -0.67532484     1.12125427
C      2.89986240    -1.95401288     1.20730799
O      3.05742210    -1.78918397     2.39353178
H      1.49231416     1.65136300    -0.19219002
H     -0.14095950     2.06531884    -0.74767725
H      0.22475305     2.05722840     0.98325801
H     -1.05188571    -0.00575989     0.28720585
H     -0.33865937    -1.46505990    -1.45133002
H      0.60547717    -0.09694988    -2.04404850
H      1.00526543    -0.24891975     2.00679495
H      3.59596482    -2.53854573     0.57657423
      15
Molecule      11270 -1506.25804167   CC1CN=C(O1)C=O
C     -0.21626902     1.53706093     0.01869859
C      0.07968164     0.04685405     0.03206555
C      0.90624717    -0.47223346    -1.17972853
N      2.17819577    -0.94414366    -0.61628957
C      2.07918971    -0.78727960     0.63990924
O      0.94189995    -0.26522410     1.16692182
C      3.12304952    -1.12941154     1.66126636
O      4.19249970    -1.60470437     1.39197857
H      0.70576011     2.11193381    -0.11391964
H     -0.89199368     1.77536804    -0.80920867
H     -0.69133703     1.85123988     0.95182328
H     -0.84176700    -0.52487419     0.17692482
H      0.41402415    -1.29541977    -1.70818701
H      1.09838812     0.31587524    -1.91687573
H      2.81079347    -0.89974837     2.70051528
      16
Molecule      11271 -1620.24890178   OC1CC=C(C1)C=O
O     -0.52014164     1.29488003     0.54587863
C      0.00249307     0.08088208     0.02164787
C      0.77693191    -0.72108493     1.10768054
C     -0.25224925    -1.68053558     1.63689046
C     -1.33678449    -1.73216959     0.84990557
C     -1.21243521    -0.80397612    -0.33515080
C     -2.48932344    -2.60273155     1.08723823
O     -3.45089269    -2.67640071     0.35369967
H      0.22052291     1.86233857     0.78246187
H      0.63273985     0.28397940    -0.85429998
H      1.62864786    -1.26804692     0.67844808
H      1.18857136    -0.05962268     1.87966526
H     -0.11287980    -2.27170383     2.53645973
H     -2.10185118    -0.18846660    -0.49161418
H     -1.04732687    -1.37122470    -1.25857690
H     -2.42419061    -3.21480467     2.01507674
      18
Molecule      11272 -1831.70453260   CC1CCC(=C1)C#C
C     -0.08146548     1.58080884    -0.03332599
C      0.02709247     0.05239910     0.01356792
C      0.79561530    -0.56583803    -1.18557529
C      1.55264150    -1.78835391    -0.61844091
C      1.62773166    -1.48133098     0.87137886
C      0.79186419    -0.48451536     1.19982888
C      2.45375164    -2.22108051     1.75097025
C      3.17757163    -2.87709240     2.45735134
H      0.91215729     2.04180195    -0.04993144
H     -0.62043187     1.90703915    -0.92907311
H     -0.61844474     1.96951799     0.83839380
H     -0.99674922    -0.35419929     0.04694509
H      0.13826373    -0.82228924    -2.02046335
H      1.51888030     0.16954723    -1.55616523
H      1.00399402    -2.72593126    -0.77856062
H      2.54170822    -1.92651671    -1.06591726
H      0.64380498    -0.11723705     2.20942247
H      3.80767640    -3.44741312     3.09354425
      17
Molecule      11273 -1748.49112943   CC1CCC(=C1)C#N
C     -0.07134680     1.57676575    -0.01494952
C      0.03360188     0.04781867     0.01822106
C      0.79141199    -0.56650977    -1.19055916
C      1.55474377    -1.79443503    -0.63949653
C      1.63079331    -1.49109669     0.84818524
C      0.80164853    -0.49857326     1.19729999
C      2.45680941    -2.23042621     1.73779443
N      3.14433426    -2.85008497     2.43496976
H      0.92261376     2.03616201    -0.03688031
H     -0.61645769     1.90832156    -0.90439239
H     -0.60151519     1.95941570     0.86318173
H     -0.98901424    -0.35923627     0.06318765
H      0.12566514    -0.82074411    -2.01862024
H      1.51102693     0.16964664    -1.56548024
H      1.00733983    -2.73149216    -0.80293414
H      2.54179538    -1.92510997    -1.09243879
H      0.66306585    -0.14038315     2.21129174
      15
Molecule      11274 -1511.84413097   CC1CNC(=N1)C#N
C     -0.13495691     1.56730597    -0.01698920
C      0.09929559     0.06171526     0.02120389
C      0.88923154    -0.50088286    -1.19745971
N      1.72566755    -1.52432511    -0.55350972
C      1.74178205    -1.18866088     0.79390678
N      0.87916757    -0.34291487     1.21251051
C      2.69045129    -1.83852681     1.65920284
N      3.47788902    -2.36876327     2.31796781
H      0.81710284     2.10502327    -0.06831008
H     -0.73521485     1.84328579    -0.89016000
H     -0.66232800     1.89332163     0.88278729
H     -0.87156598    -0.44822056     0.09443484
H      0.24306259    -0.94007285    -1.96072563
H      1.50410329     0.28058157    -1.66665815
H      2.59746490    -1.79245690    -0.98754740
      15
Molecule      11275 -1532.41514638   CC1COC(=N1)C#C
C      0.04304958     1.52683711     0.02444380
C     -0.00048511    -0.00035721    -0.00399350
C      0.78257425    -0.63448710    -1.18817576
O      1.72590093    -1.52944373    -0.55930737
C      1.53863909    -1.37043297     0.78211054
N      0.63459742    -0.57511632     1.19556420
C      2.40325699    -2.14078669     1.61231781
C      3.13639402    -2.79328769     2.30475641
H      1.07849733     1.88195652     0.04465979
H     -0.44841508     1.94390073    -0.86098158
H     -0.46530257     1.90560532     0.91452282
H     -1.04923763    -0.32211590    -0.01482254
H      0.15844196    -1.21974702    -1.86801736
H      1.34679921     0.10425646    -1.76726019
H      3.78041977    -3.36722778     2.92492163
      14
Molecule      11276 -1445.31808710   CC1COC(=N1)C#N
C      0.04894172     1.52793963     0.03418500
C     -0.00317728     0.00188503    -0.00479097
C      0.77986275    -0.63241206    -1.19038194
O      1.73093783    -1.52784919    -0.55803779
C      1.52833670    -1.36821973     0.77113973
N      0.62817595    -0.58232312     1.19721127
C      2.39303953    -2.14324090     1.61840004
N      3.08888857    -2.76645618     2.29743556
H      1.08561717     1.87854607     0.05818705
H     -0.43874329     1.94993718    -0.85046773
H     -0.46079364     1.90361644     0.92442881
H     -1.05128828    -0.31869501    -0.01331320
H      0.15931841    -1.22524966    -1.86547810
H      1.34591230     0.10297742    -1.76977431
      16
Molecule      11277 -1642.37551316   CC1OCC(=C1)C#C
C      0.09175652     1.55285180    -0.08310414
C     -0.04225718     0.03548497     0.05285772
O      0.57505984    -0.60957294    -1.06772192
C      1.49213153    -1.60315685    -0.63745317
C      1.53229357    -1.48012728     0.87383705
C      0.64792344    -0.55156707     1.25183839
C      2.38428344    -2.26990471     1.67681287
C      3.13150580    -2.96830087     2.31380636
H      1.14494333     1.84736642    -0.06886915
H     -0.35053618     1.88176521    -1.02749080
H     -0.42800135     2.06048672     0.73615711
H     -1.11643641    -0.22080286     0.06435814
H      1.15640946    -2.60506969    -0.94776966
H      2.47713178    -1.43027006    -1.09336463
H      0.43566970    -0.24911104     2.26874343
H      3.78338234    -3.57683157     2.89026168
      15
Molecule      11278 -1557.90081595   CC1OCC(=C1)C#N
C      0.10077232     1.55226333    -0.06495717
C     -0.03440740     0.03414037     0.05407657
O      0.58105790    -0.60161844    -1.07216776
C      1.48666121    -1.61251712    -0.65978811
C      1.52950995    -1.49288556     0.85055443
C      0.65661874    -0.56427290     1.24703650
C      2.37454111    -2.28712374     1.66666877
N      3.07833325    -2.95248445     2.30208556
H      1.15367627     1.84695350    -0.04988443
H     -0.34260566     1.88805689    -1.00592130
H     -0.41913026     2.05120057     0.75911578
H     -1.10733560    -0.22472314     0.07204460
H      1.13469764    -2.60734991    -0.97306368
H      2.47047656    -1.44836713    -1.11981913
H      0.45338775    -0.27045470     2.26826610
      16
Molecule      11279 -1644.83346775   OC1CCC(=C1)C#C
O     -0.11425486     1.45742788    -0.20983722
C      0.05288281     0.06403770     0.06200052
C     -1.27512612    -0.73659068     0.13962646
C     -1.38473143    -1.52518658    -1.18629568
C      0.02715994    -1.46037560    -1.75230851
C      0.80797660    -0.62798322    -1.04447302
C      0.40094089    -2.19791679    -2.90175586
C      0.67118316    -2.84737574    -3.88031405
H     -0.41759985     1.53844431    -1.12124223
H      0.58750999     0.04606928     1.01691822
H     -1.23086787    -1.43355134     0.98167372
H     -2.11530135    -0.06117973     0.31623767
H     -1.70720783    -2.55975385    -1.03359044
H     -2.09755671    -1.08483097    -1.89444103
H      1.84230009    -0.40127612    -1.27356868
H      0.92569503    -3.41293857    -4.74221591
      15
Molecule      11280 -1560.14165227   OC1CCC(=C1)C#N
O     -0.07468184     1.45766985     0.02716278
C      0.04291267     0.04247825    -0.01639150
C     -1.37013991    -0.57744716    -0.05569041
C     -1.28354452    -1.78584249    -1.01598705
C     -0.03113082    -1.48052223    -1.82140248
C      0.68576262    -0.48915211    -1.27888219
C      0.32035326    -2.21285860    -2.98901728
N      0.57842106    -2.82713912    -3.93671404
H      0.78939104     1.83169902     0.22624297
H      0.60965137    -0.31296355     0.86049455
H     -1.74098778    -0.84458988     0.93536104
H     -2.03514804     0.18636948    -0.46888892
H     -1.16206945    -2.73295389    -0.47632656
H     -2.16762611    -1.89785737    -1.65025322
H      1.62900031    -0.11873299    -1.66368869
      18
Molecule      11281 -1770.31277121   CC1CC(CO1)C#C
C      0.53812100     1.74705337    -0.09763876
C      0.19067860     0.28865011     0.14271894
C      0.21779878    -0.61700818    -1.11806409
C      1.01356940    -1.87862772    -0.66079579
C      1.08384907    -1.67204385     0.87507431
O      1.14950467    -0.27346212     1.04019412
C      0.43672132    -3.15080455    -1.06111107
C     -0.05094949    -4.20456054    -1.37374403
H      1.52459332     1.83189263    -0.56429573
H     -0.20097004     2.21218937    -0.75710583
H      0.55407670     2.29912125     0.84616159
H     -0.80666869     0.22000783     0.60797865
H     -0.78981707    -0.88127776    -1.44394949
H      0.72140375    -0.12416799    -1.95362528
H      2.03423441    -1.81101371    -1.05261872
H      0.18483188    -2.09512907     1.35113085
H      1.96896217    -2.11945823     1.33226479
H     -0.47476320    -5.13661630    -1.65464098
      17
Molecule      11282 -1688.23516018   CC1CC(CO1)C#N
C      0.28719946     1.69822895    -0.00256238
C      0.09969308     0.19813937     0.12633031
C      0.33886760    -0.61287406    -1.17268898
C      1.10689119    -1.87936601    -0.68141097
C      1.09004018    -1.70651943     0.86620455
O      1.04804889    -0.31398634     1.06257358
C      0.53060323    -3.14215437    -1.12444725
N      0.06754350    -4.14675770    -1.46060152
H      1.29482373     1.92700672    -0.36320671
H     -0.43917954     2.11367414    -0.70741028
H      0.14670592     2.18702296     0.96509339
H     -0.91516377    -0.01923156     0.49864809
H     -0.59704325    -0.86923445    -1.67175751
H      0.95431407    -0.05071196    -1.87892720
H      2.14214480    -1.83953223    -1.03116132
H      0.20282963    -2.20298249     1.28880557
H      1.98314791    -2.10407853     1.35176969
      20
Molecule      11283 -1957.65384066   CC1CCC(C1)C#C
C      0.01111012     1.60552969    -0.01850934
C      0.04117821     0.07823051    -0.05036705
C      0.88440977    -0.52591326    -1.18973694
C      1.11906904    -1.96957468    -0.73555973
C      1.44533595    -1.81850123     0.77584688
C      0.61700855    -0.56984632     1.23842105
C      1.20285324    -3.02205118     1.55710465
C      0.98694278    -4.01794589     2.19619719
H      1.02104016     2.01376681     0.10710634
H     -0.40159365     2.01556480    -0.94665020
H     -0.60205501     1.97673640     0.80965037
H     -0.98759769    -0.28324826    -0.17971040
H      0.39309908    -0.45467478    -2.16486606
H      1.84296792     0.00568293    -1.26795452
H      0.20239103    -2.55767634    -0.85387805
H      1.91456071    -2.48642549    -1.27845306
H      2.51056784    -1.56945268     0.86029552
H      1.26712552     0.13153670     1.77119237
H     -0.17476346    -0.85944985     1.93275031
H      0.80240987    -4.89642282     2.76286997
      19
Molecule      11284 -1876.48925590   CC1CCC(C1)C#N
C     -0.13513998     1.52520486    -0.00931195
C      0.05920852     0.01031313    -0.00346229
C      0.88579596    -0.54382798    -1.17717304
C      1.23703322    -1.96632994    -0.72751659
C      1.58434680    -1.79554847     0.78142778
C      0.79701050    -0.52204619     1.24945112
C      1.28987798    -2.98664154     1.57152777
N      1.04525458    -3.93029668     2.19358355
H      0.83011002     2.04428493     0.02107692
H     -0.66307794     1.85378469    -0.91054428
H     -0.71836227     1.85667966     0.85614373
H     -0.92900781    -0.46742119    -0.04376774
H      0.34596561    -0.52139035    -2.12818705
H      1.79951744     0.05261016    -1.30479584
H      0.36450769    -2.61905648    -0.83151438
H      2.05745814    -2.42322331    -1.28552256
H      2.65841924    -1.60584056     0.87789142
H      1.50609729     0.22452534     1.62072927
H      0.11090144    -0.74638894     2.06859397
      18
Molecule      11285 -1750.39373814   CC1CCC(N1)C#N
C     -0.12809037     1.49266982     0.01249529
C      0.03660791    -0.02073891    -0.01985165
C      0.80593347    -0.57847790    -1.22948175
C      1.25284650    -1.95591800    -0.72773386
C      1.56984689    -1.69093959     0.77541903
N      0.77337949    -0.51146522     1.16421455
C      1.26263115    -2.86027821     1.61673952
N      1.03752377    -3.79010797     2.26509165
H      0.84669923     1.99393642    -0.03138922
H     -0.72073624     1.83589368    -0.84036017
H     -0.63678925     1.81045998     0.92764228
H     -0.96338731    -0.47864612    -0.00775273
H      0.19961330    -0.63575800    -2.13769395
H      1.67504729     0.05723547    -1.44270225
H      0.43564027    -2.67808777    -0.81111310
H      2.11541804    -2.36856318    -1.25436562
H      2.64184728    -1.49136070     0.89585657
H      1.38073312     0.21246204     1.52722346
      18
Molecule      11286 -1770.12138083   CC1CCC(O1)C#C
C     -0.15625396     1.44864346     0.06212754
C      0.08652716    -0.04878059     0.01189182
C      0.77117051    -0.57841284    -1.25312976
C      1.38459831    -1.90331491    -0.76957836
C      1.56349813    -1.67747287     0.76712918
O      0.99457022    -0.39848993     1.05918866
C      0.94383018    -2.73731791     1.56677596
C      0.43587374    -3.61130717     2.21751068
H      0.78319566     1.99235694    -0.07736950
H     -0.85508553     1.74794723    -0.72516571
H     -0.58128881     1.73799190     1.02703777
H     -0.86700446    -0.58334789     0.16186690
H      0.07987103    -0.71189758    -2.08917749
H      1.55126317     0.12522970    -1.56357787
H      0.70692487    -2.74096716    -0.94702521
H      2.33600349    -2.13631189    -1.25158037
H      2.62452943    -1.61195582     1.03466714
H     -0.00911487    -4.37927476     2.80055663
      17
Molecule      11287 -1687.62584848   CC1CCC(O1)C#N
C     -0.12905937     1.45973556     0.04134805
C      0.11273633    -0.03743287     0.03574269
C      0.73624093    -0.61820236    -1.23878604
C      1.41132389    -1.90925084    -0.73744577
C      1.60589477    -1.63450113     0.78892379
O      1.07916421    -0.34643081     1.05220171
C      0.93355466    -2.65699825     1.61802803
N      0.40739354    -3.45979449     2.26175571
H      0.80076475     1.99814845    -0.16570014
H     -0.86624885     1.72663476    -0.72182351
H     -0.50813088     1.78514862     1.01357873
H     -0.82651175    -0.56814164     0.26204412
H     -0.00085867    -0.80720061    -2.02255366
H      1.47978805     0.08333268    -1.63069358
H      0.77326146    -2.78168047    -0.89059263
H      2.36705334    -2.10644208    -1.22546738
H      2.66288450    -1.62071534     1.07314643
      18
Molecule      11288 -1750.08061091   CC1CNC(C1)C#N
C     -0.20463885     1.44829848     0.03828370
C      0.09535115    -0.04347201     0.16643762
C      0.71546058    -0.67922734    -1.10473081
N      1.77615999    -1.58851161    -0.62333558
C      1.64037343    -1.76971967     0.82139543
C      1.10874832    -0.39727712     1.27163607
C      0.71011435    -2.86059300     1.19437042
N     -0.01149845    -3.73050829     1.44075051
H      0.70852247     2.01423784    -0.17866813
H     -0.91693541     1.64089214    -0.77060251
H     -0.63711970     1.84677303     0.96171943
H     -0.83865019    -0.57125529     0.39202143
H     -0.04956243    -1.19807756    -1.69535752
H      1.16209116     0.08729716    -1.75120811
H      1.81192760    -2.46471819    -1.12745517
H      2.61200985    -2.00152838     1.27170821
H      1.94613340     0.30819219     1.26940051
H      0.67204310    -0.41635252     2.27191296
      18
Molecule      11289 -1767.19467666   CC1COC(C1)C#C
C     -0.32015493     1.32028245    -0.05944083
C      0.12999853    -0.12865839     0.10702449
C      0.93021748    -0.68094134    -1.08444747
O      1.81978355    -1.67910469    -0.57613775
C      1.74285781    -1.72482378     0.85293476
C      1.10686770    -0.38371984     1.26552189
C      0.96027999    -2.88184289     1.30553554
C      0.31684220    -3.82478380     1.68252877
H      0.54018101     1.98654126    -0.19093352
H     -0.96921553     1.43657111    -0.93392866
H     -0.88089632     1.66471346     0.81521439
H     -0.74964269    -0.76548288     0.25936702
H      0.28888226    -1.12851193    -1.85221258
H      1.52473805     0.11394400    -1.55925232
H      2.76728364    -1.82275113     1.23052743
H      1.88161314     0.39123875     1.28844080
H      0.62690531    -0.42634694     2.24481672
H     -0.24462835    -4.66439619     2.01066522
      17
Molecule      11290 -1684.69475175   CC1COC(C1)C#N
C     -0.27084279     1.37858108    -0.05516295
C      0.11199187    -0.08990910     0.10957937
C      0.88652944    -0.67649505    -1.08113459
O      1.72163467    -1.72648714    -0.56896006
C      1.66268955    -1.74626371     0.84966325
C      1.07592673    -0.38724918     1.27042659
C      0.82316411    -2.87340417     1.31616621
N      0.16423171    -3.74746915     1.68669961
H      0.61893455     2.00456936    -0.18704862
H     -0.91462883     1.52323865    -0.92876815
H     -0.81484201     1.74598657     0.82023073
H     -0.79698904    -0.68488798     0.26057322
H      0.23103215    -1.09283442    -1.85261094
H      1.52905258     0.08354295    -1.54772985
H      2.67547152    -1.90474408     1.23540630
H      1.88315677     0.35256863     1.29983618
H      0.59340728    -0.41468972     2.24903018
      16
Molecule      11291 -1581.48575935   CC1COC(O1)C#C
C     -0.12718960     1.39237645    -0.01519839
C      0.15832230    -0.09240658     0.09576303
C      0.77370246    -0.74936547    -1.15859134
O      1.78316910    -1.62564658    -0.65671441
C      1.74329315    -1.55315868     0.75890961
O      1.17199089    -0.31165755     1.08298752
C      0.98031750    -2.68193237     1.32830314
C      0.37074915    -3.60228909     1.80282540
H      0.78220449     1.93721951    -0.28524924
H     -0.88707893     1.57581076    -0.78135354
H     -0.49909932     1.78451408     0.93493872
H     -0.75098153    -0.63605930     0.39009194
H      0.03313636    -1.31267880    -1.73668099
H      1.24862392    -0.00878442    -1.81333012
H      2.77078357    -1.56309543     1.13749534
H     -0.16466820    -4.41789811     2.22319725
      15
Molecule      11292 -1497.85066981   CC1COC(O1)C#N
C     -0.07859711     1.43980531    -0.02057368
C      0.14685105    -0.05368689     0.09683256
C      0.73347905    -0.74467116    -1.15118544
O      1.69758920    -1.67233575    -0.63579727
C      1.67809687    -1.56080411     0.76615873
O      1.15920813    -0.30836964     1.08671415
C      0.84712726    -2.65722911     1.35758744
N      0.21141950    -3.50264922     1.82169767
H      0.85020302     1.94684509    -0.29740985
H     -0.83388456     1.64750428    -0.78463828
H     -0.43186889     1.85005375     0.92868003
H     -0.77934641    -0.56009123     0.40305501
H     -0.02669642    -1.27818708    -1.72962312
H      1.25321996    -0.03514744    -1.80459135
H      2.69742735    -1.63766264     1.15620485
      16
Molecule      11293 -1584.37167539   CC1OCC(O1)C#C
C      0.02864582     1.53746326    -0.04518322
C      0.11632051     0.02998738    -0.04668454
O      0.91043586    -0.42478188    -1.11984997
C      1.30078559    -1.73123742    -0.75048642
C      1.45475169    -1.63842163     0.79988840
O      0.76656326    -0.42895693     1.13143280
C      0.91512915    -2.80027362     1.49947861
C      0.48148050    -3.76946680     2.06221885
H      1.03316932     1.96411110     0.00322389
H     -0.46774726     1.88272720    -0.95558429
H     -0.54724405     1.87423355     0.82003684
H     -0.88632837    -0.43288619    -0.10899198
H      0.53211857    -2.47113791    -1.01230769
H      2.23379858    -1.98057560    -1.25861950
H      2.50661822    -1.50308455     1.07858691
H      0.09905915    -4.62167139     2.56786591
      15
Molecule      11294 -1500.71148548   CC1OCC(O1)C#N
C      0.02822989     1.53636436    -0.06179391
C      0.13149812     0.03172550    -0.03834989
O      0.90405069    -0.43942927    -1.11819493
C      1.31897145    -1.73402944    -0.74102187
C      1.48113899    -1.61278233     0.81052116
O      0.82823811    -0.39699864     1.13309473
C      0.89122811    -2.75711848     1.52391718
N      0.43943038    -3.66831027     2.07199268
H      1.02866832     1.97474680    -0.05365526
H     -0.50031882     1.85691481    -0.96276808
H     -0.52522815     1.88304084     0.81383977
H     -0.86400214    -0.44723423    -0.05524979
H      0.56457227    -2.49161939    -0.99156305
H      2.25532070    -1.97119040    -1.24795461
H      2.53289540    -1.52938632     1.10398750
      18
Molecule      11295 -1744.37843237   CN1CCC(C1)C#N
C     -0.43227179     1.41640681     0.31360564
N      0.09319790     0.09204000    -0.01895859
C     -0.94195693    -0.85494227    -0.43771816
C     -1.55459687    -1.43892495     0.86144822
C     -0.36335120    -1.40105187     1.86882213
C      0.74639974    -0.57584535     1.09874879
C     -0.72400874    -0.80658604     3.15038444
N     -1.00255154    -0.32185465     4.16334137
H      0.39358379     2.06495825     0.61891676
H     -0.88837504     1.85460802    -0.57897003
H     -1.18395479     1.42540948     1.12125285
H     -1.68075058    -0.36860022    -1.07858996
H     -0.47106377    -1.65709337    -1.02004100
H     -2.37372949    -0.81315608     1.22161473
H     -1.94530309    -2.45012440     0.73102983
H      0.00725906    -2.41029133     2.06985088
H      1.48424502    -1.28850575     0.71370902
H      1.26542851     0.13601399     1.74206045
      18
Molecule      11296 -1771.55335743   OC1CCC(C1)C#C
O     -0.75755524     1.15592178     0.84115149
C      0.03021267     0.22682168     0.09786780
C      0.90099173    -0.66027312     1.01770853
C      0.03464779    -1.90073847     1.37141148
C     -1.32541941    -1.68261262     0.64215025
C     -0.95144456    -0.75557862    -0.53979186
C     -1.99708248    -2.91360979     0.25791379
C     -2.53895693    -3.93634232    -0.06912728
H     -0.16041729     1.70474044     1.35883090
H      0.63335868     0.75764310    -0.65207046
H      1.81290473    -0.96199652     0.49276178
H      1.21801254    -0.10034570     1.90365449
H      0.50326538    -2.81649235     1.00184279
H     -0.10985207    -2.02721775     2.44653347
H     -1.98349279    -1.10899243     1.30400548
H     -1.81432082    -0.24997530    -0.97785415
H     -0.45015562    -1.33252381    -1.32404826
H     -3.02466234    -4.83688275    -0.35198588
      17
Molecule      11297 -1690.32853177   OC1CCC(C1)C#N
O     -0.70607689     1.14171566     0.85502315
C      0.02812390     0.20191501     0.07451766
C      0.91493741    -0.70718158     0.94958584
C     -0.00448929    -1.85925976     1.44079040
C     -1.36472460    -1.64255499     0.70532746
C     -1.00378592    -0.75963328    -0.51436956
C     -2.04240991    -2.88517610     0.35688214
N     -2.56946182    -3.87513050     0.07558688
H     -0.07779441     1.69500336     1.32942353
H      0.60541184     0.71728117    -0.70521156
H      1.74106136    -1.10337162     0.35070353
H      1.36252661    -0.14443341     1.77463492
H      0.41606807    -2.83260288     1.17857407
H     -0.14791283    -1.85334267     2.52279288
H     -2.03014077    -1.06230094     1.35094124
H     -1.86663467    -0.23775224    -0.93184839
H     -0.54608435    -1.36632651    -1.30178642
      16
Molecule      11298 -1562.20553091   OC1CNC(C1)C#N
O     -0.52894967     1.29295392     0.75290627
C      0.03110440     0.21189360     0.02455908
C      0.81922312    -0.76137828     0.90852652
N     -0.23032900    -1.47959356     1.63490490
C     -1.43189099    -1.57089127     0.77838727
C     -1.13573821    -0.65815583    -0.44799104
C     -1.73235388    -2.95046357     0.37318563
N     -1.94687713    -4.04744245     0.07647323
H      0.17336631     1.72322075     1.25054813
H      0.63803816     0.57498399    -0.81627114
H      1.44862357    -1.40337693     0.27000618
H      1.48350999    -0.24000596     1.60895046
H      0.06609113    -2.38144706     1.98290679
H     -2.30213129    -1.19379838     1.32870066
H     -1.99852591    -0.05572846    -0.73342620
H     -0.82986684    -1.26096368    -1.30604911
      16
Molecule      11299 -1580.00358198   OC1COC(C1)C#C
O     -0.73162745     1.38713085     0.55192832
C     -0.01028405     0.28077153     0.02657454
C      0.91652774    -0.36634221     1.06131487
O      0.10744873    -1.22059397     1.85972044
C     -1.16135826    -1.43600727     1.21626019
C     -1.02125668    -0.84021916    -0.20275597
C     -1.50739741    -2.85303138     1.22744398
C     -1.81176385    -4.01537408     1.22241777
H     -0.09930726     2.03122978     0.88565732
H      0.52949731     0.55850126    -0.88950324
H      1.70974904    -0.94303636     0.56105942
H      1.39590956     0.37650008     1.71149746
H     -1.92370217    -0.87456255     1.77311110
H     -1.96740044    -0.46701325    -0.59647996
H     -0.61601487    -1.58792674    -0.88897450
H     -2.07754782    -5.04349126     1.22827238
      15
Molecule      11300 -1497.10581607   OC1COC(C1)C#N
O     -0.61374432     1.40421162     0.44458897
C     -0.00921226     0.19941786     0.00131061
C      0.84976458    -0.46176345     1.08214367
O     -0.06178586    -1.10164745     1.97262350
C     -1.30827305    -1.31513350     1.31047668
C     -1.13207453    -0.82722495    -0.14810416
C     -1.68569512    -2.73437639     1.39145615
N     -1.99797381    -3.84549010     1.44207982
H      0.07978945     2.02015783     0.70149530
H      0.54823757     0.34840362    -0.93342911
H      1.53959630    -1.19398422     0.63651145
H      1.43820735     0.25983050     1.65930975
H     -2.07966723    -0.72722208     1.82238761
H     -2.04203291    -0.38326242    -0.55223289
H     -0.81636375    -1.64925471    -0.79424162
      18
Molecule      11301 -1744.17135424   CC1CC(CO1)C=O
C      0.13765268     1.38278535     0.27913314
C     -0.10459717    -0.04675018    -0.20098840
C      0.85294377    -0.48563970    -1.34230957
C      1.61483510    -1.71526972    -0.77540742
C      1.38332480    -1.54650817     0.74077833
O      0.09037050    -0.98797948     0.86246798
C      1.00369419    -3.00933976    -1.26390915
O      1.57796238    -3.83216882    -1.92990136
H      1.17494315     1.51778179     0.60409083
H     -0.05982374     2.09741767    -0.52708783
H     -0.51994496     1.61974968     1.11974104
H     -1.15225941    -0.15130815    -0.50354546
H      0.30837155    -0.72578957    -2.25966686
H      1.56194097     0.30947814    -1.58794926
H      2.67247410    -1.71564751    -1.04716078
H      1.39412360    -2.48852423     1.29821506
H      2.15884686    -0.89076071     1.16706526
H     -0.05657909    -3.15739503    -0.95240799
      20
Molecule      11302 -1933.39683462   CC1CCC(C1)C=O
C     -0.13903505     1.53381977    -0.02635137
C      0.04592029     0.01740628    -0.01335871
C      0.85345770    -0.54782656    -1.19434388
C      1.24746528    -1.95185720    -0.71918266
C      1.63160201    -1.75145355     0.77222342
C      0.79623024    -0.51535100     1.23618885
C      1.32910796    -2.98004633     1.59345569
O      2.13685040    -3.65421205     2.17777993
H      0.83050102     2.04534915    -0.00614733
H     -0.67152340     1.86240891    -0.92512376
H     -0.71272367     1.87456936     0.84208639
H     -0.94706050    -0.45196291    -0.03963533
H      0.29004615    -0.55497642    -2.13248158
H      1.75324378     0.06076281    -1.35657200
H      0.37977119    -2.62132706    -0.79396776
H      2.05738759    -2.40768063    -1.29391139
H      2.70232733    -1.55223453     0.86275413
H      1.46786558     0.24826956     1.64095028
H      0.09820001    -0.77136759     2.04119438
H      0.24065921    -3.23752948     1.62005160
      18
Molecule      11303 -1745.86562981   CC1CCC(O1)C=O
C     -0.11420272     1.46465126     0.05773680
C      0.11112118    -0.03501084     0.09751210
C      0.65606266    -0.66535358    -1.19250998
C      1.37365970    -1.93508695    -0.69135651
C      1.61406448    -1.61965296     0.82460009
O      1.12527628    -0.32272673     1.06601391
C      0.92469689    -2.67225394     1.68179222
O     -0.06719310    -2.48878943     2.33524007
H      0.80990012     1.98363064    -0.21571936
H     -0.88673311     1.71450492    -0.67598066
H     -0.43867287     1.82994333     1.03568889
H     -0.81916954    -0.54353331     0.39338427
H     -0.12844114    -0.88261434    -1.92142702
H      1.37178356     0.02084932    -1.65701075
H      0.74551447    -2.82322200    -0.81424157
H      2.30989446    -2.12518527    -1.21885784
H      2.68327420    -1.63702631     1.07453150
H      1.41562947    -3.67494063     1.63248319
      19
Molecule      11304 -1827.89178507   CC1CCN(C1)C=O
C     -0.15950965     1.52273504     0.00889303
C      0.12471123     0.02424671     0.04516112
C      0.88163108    -0.52433922    -1.18090787
C      1.43517252    -1.87633212    -0.70543642
N      1.57087835    -1.69737896     0.74437910
C      1.03159115    -0.42076543     1.20616289
C      2.07980304    -2.66768610     1.53815496
O      2.49846222    -3.73724512     1.13917678
H      0.77007217     2.09622733    -0.08186976
H     -0.79575382     1.78122537    -0.84334909
H     -0.67158101     1.85603277     0.91763435
H     -0.82422595    -0.52100625     0.13400405
H      0.24790895    -0.62006048    -2.06581157
H      1.70487296     0.15402384    -1.43578735
H      0.74715839    -2.70411434    -0.91550400
H      2.39765299    -2.13702857    -1.15443344
H      1.83093987     0.31901110     1.36655485
H      0.49154838    -0.53821837     2.15064251
H      2.07363968    -2.38110068     2.60977429
      18
Molecule      11305 -1742.86425202   CC1COC(C1)C=O
C     -0.27802392     1.30758562    -0.05342162
C      0.13055662    -0.15626962     0.08893003
C      0.93692066    -0.70456797    -1.10039523
O      1.79578204    -1.72947751    -0.59393611
C      1.71113225    -1.79011862     0.81229990
C      1.07707842    -0.45743895     1.26545563
C      0.85263262    -2.95838908     1.28499880
O      0.08922589    -3.57507723     0.59151636
H      0.60182689     1.95305732    -0.15542315
H     -0.90703710     1.45811353    -0.93705084
H     -0.84638705     1.64851863     0.81760957
H     -0.76859611    -0.77226263     0.20628910
H      0.29756358    -1.13029270    -1.88070796
H      1.55517946     0.08431298    -1.55433689
H      2.71882410    -1.92800700     1.22896415
H      1.85257894     0.31156492     1.34763169
H      0.56455047    -0.52411233     2.22951162
H      0.96964485    -3.18489910     2.37289293
      16
Molecule      11306 -1557.03610791   CC1COC(O1)C=O
C      0.51597404     1.49765509     0.14381218
C     -0.14364960     0.12518996     0.05821816
C      0.25043209    -0.68186813    -1.18243327
O      1.43656074    -1.35644205    -0.76418050
C      1.35044310    -1.54263676     0.63451533
O      0.30076502    -0.73456460     1.12016104
C      1.00172575    -3.00290363     0.93787436
O      1.68507291    -3.73179798     1.60328819
H      1.59353895     1.42218751    -0.03174999
H      0.09085576     2.17432589    -0.60483002
H      0.35448223     1.93297143     1.13322060
H     -1.22949763     0.21300229     0.15940942
H     -0.53327416    -1.39690559    -1.46540387
H      0.50214331    -0.06485733    -2.04839941
H      2.31725943    -1.29051664     1.09008905
H      0.04742929    -3.33403239     0.46988455
      16
Molecule      11307 -1559.02907798   CC1OCC(O1)C=O
C     -0.04957336     1.47439999    -0.01030613
C      0.09943873    -0.02284057     0.10328121
O      0.63908583    -0.56095634    -1.09100965
C      1.26584414    -1.77838048    -0.74182311
C      1.53133471    -1.63144648     0.79883576
O      1.03739261    -0.35427036     1.11458270
C      0.83896800    -2.74685761     1.56963341
O     -0.15230239    -2.60836219     2.23363481
H      0.92112702     1.92510568    -0.22971841
H     -0.75042331     1.71805419    -0.81236875
H     -0.43330178     1.88038856     0.92860268
H     -0.86256524    -0.51339486     0.32983765
H      0.61678963    -2.63973132    -0.95828576
H      2.18647593    -1.88055023    -1.32138028
H      2.60340887    -1.66636809     1.02890732
H      1.32919109    -3.74279559     1.44663673
      18
Molecule      11308 -1745.93465585   OC1CCC(C1)C=O
O     -0.02468421     1.44881158    -0.00561139
C      0.05850260     0.03464624     0.03097274
C      0.61520236    -0.55103878     1.33975658
C      0.05112425    -1.97555345     1.35167765
C     -1.41247094    -1.79919115     0.85445952
C     -1.36535959    -0.55355301    -0.07925729
C     -1.90227530    -3.03558659     0.14105357
O     -2.79148422    -3.75583277     0.51246410
H      0.87015401     1.80273202     0.00154593
H      0.67063209    -0.33013886    -0.80961806
H      1.70787886    -0.51770542     1.39783614
H      0.21245109     0.03081578     2.17745930
H      0.61196786    -2.60477658     0.64713940
H      0.09811849    -2.46446319     2.32734018
H     -2.07648117    -1.62523941     1.70464173
H     -2.08182482     0.20322136     0.24920005
H     -1.61535093    -0.80277339    -1.11548375
H     -1.34395186    -3.25287253    -0.80372202
      17
Molecule      11309 -1639.79017415   OC1CCN(C1)C=O
O      0.05174999     1.36876102     0.20649919
C      0.05025182    -0.02065930    -0.04060104
C     -1.38958509    -0.54573177    -0.08365643
C     -1.28832264    -1.86171579    -0.86988324
N     -0.07645907    -1.68835996    -1.68378721
C      0.58808092    -0.41789574    -1.43126414
C      0.38963656    -2.67956153    -2.48030900
O     -0.16222367    -3.75050644    -2.63868953
H      0.95701978     1.65160025     0.36801792
H      0.61827110    -0.56084778     0.73211824
H     -1.82322992    -0.67617828     0.90930075
H     -1.99693116     0.18883840    -0.62286244
H     -1.17029112    -2.73494925    -0.21855359
H     -2.15904684    -2.05154862    -1.50398607
H      0.29503323     0.36018326    -2.15082005
H      1.67656970    -0.52713862    -1.46504227
H      1.34256343    -2.40746402    -2.97806218
      16
Molecule      11310 -1557.17290497   OC1COC(C1)C=O
O     -0.19432783     1.37693998     0.47826919
C      0.15006911     0.08179786     0.01477521
C      0.72175553    -0.77859555     1.14376523
O     -0.44377058    -1.20707702     1.85685575
C     -1.40832254    -1.56964234     0.86164489
C     -1.08803532    -0.74500766    -0.40472619
C     -1.35078145    -3.08282259     0.64766337
O     -1.51277419    -3.63472359    -0.40861567
H     -0.69328721     1.26160950     1.29585930
H      0.85289717     0.23131822    -0.80771067
H      1.28634561    -1.63864339     0.75092845
H      1.35276586    -0.21505053     1.83359346
H     -2.39924977    -1.35137628     1.28189487
H     -1.90113772    -0.07973150    -0.69732176
H     -0.87692591    -1.41690258    -1.24042471
H     -1.13985465    -3.64557071     1.58403184
      18
Molecule      11311 -1807.38728566   CC1CCC(C=O)=C1
C     -0.06114021     1.57597124     0.00403247
C      0.03814900     0.04625794     0.01680978
C      0.78913951    -0.55871173    -1.20308353
C      1.53629811    -1.80468079    -0.66644905
C      1.62309543    -1.52647158     0.81837429
C      2.46316794    -2.28692316     1.74479487
O      3.17232559    -3.21444426     1.41941814
C      0.80707688    -0.52631280     1.18236431
H      0.93474430     2.03162740    -0.01155514
H     -0.60302534     1.92146953    -0.88216810
H     -0.59066173     1.95078189     0.88615272
H     -0.98692217    -0.35615807     0.05961533
H      0.12033397    -0.78575479    -2.03697461
H      1.51789209     0.17621294    -1.56376508
H      0.97432171    -2.73089979    -0.84286097
H      2.51945000    -1.95283363    -1.12151223
H      2.41108344    -1.94678501     2.80394486
H      0.67905837    -0.17495705     2.20251076
      16
Molecule      11312 -1574.94020808   CC1CNC(C=O)=N1
C     -0.38189200     1.46056689    -0.03510942
C      0.03628593    -0.00361929    -0.10992778
C      1.19322227    -0.29891833    -1.11426912
N      1.94379787    -1.32510242    -0.38345941
C      1.56652777    -1.20287943     0.93570613
C      2.36039036    -1.86068496     2.00471729
O      3.39593117    -2.44267220     1.78534725
N      0.51763856    -0.51016637     1.19498148
H      0.46666051     2.08941887     0.25297360
H     -0.75515456     1.80842969    -1.00404588
H     -1.17196725     1.59440439     0.70813595
H     -0.84184711    -0.60900957    -0.37858406
H      0.83688315    -0.66815810    -2.07906874
H      1.80299722     0.59996256    -1.29120220
H      2.91786730    -1.50357826    -0.57923890
H      1.92809773    -1.74916029     3.01697633
      15
Molecule      11313 -1504.73695872   CC1COC(C=O)=N1
C      0.04726642     1.54190632     0.00175952
C     -0.00890860     0.01486384    -0.01090473
C      0.77762625    -0.64272250    -1.18251772
O      1.70950481    -1.53585281    -0.52888604
C      1.50882447    -1.35570898     0.80429898
C      2.41990961    -2.17652631     1.66812515
O      2.39817134    -2.15933945     2.86855884
N      0.61182535    -0.55140664     1.20222620
H      1.08500041     1.88972018     0.02678704
H     -0.43344447     1.95211694    -0.89245045
H     -0.46577843     1.93358958     0.88327916
H     -1.05979387    -0.29867166    -0.02206892
H      0.15479070    -1.23365619    -1.85818201
H      1.35340864     0.08139008    -1.76808338
H      3.12313271    -2.80738451     1.08700752
      16
Molecule      11314 -1617.16343772   CC1OCC(C=O)=C1
C      0.12795346     1.54987115    -0.05574912
C     -0.03243090     0.03261473     0.05993099
O      0.54584132    -0.61022939    -1.07959381
C      1.46046829    -1.62983646    -0.67952053
C      1.52638048    -1.52211204     0.82207269
C      2.39286475    -2.34480034     1.66656788
O      3.14270032    -3.19322668     1.23604959
C      0.67067528    -0.58318009     1.23627846
H      1.18635775     1.82509086    -0.06029012
H     -0.32574311     1.89650627    -0.98783933
H     -0.36714743     2.05659431     0.77902882
H     -1.11078670    -0.20303813     0.10071265
H      1.10288302    -2.61913217    -1.00081842
H      2.43659099    -1.46694640    -1.15476730
H      2.31780330    -2.13658564     2.75653355
H      0.48638343    -0.28921517     2.26312557
      17
Molecule      11315 -1687.47587372   CN1CCC(C=O)=C1
C     -0.03935476     1.41283242     0.09436683
N      0.01132700    -0.00099368    -0.18688720
C     -1.17455649    -0.84614415     0.03848163
C     -0.63944839    -2.29493593    -0.10355863
C      0.86447283    -2.10217626    -0.01120308
C      1.84038911    -3.15232965     0.05536188
O      1.58442208    -4.34492750     0.08286817
C      1.12784224    -0.77159039    -0.07334295
H      0.93020557     1.86761897    -0.12286146
H     -0.79264384     1.89808218    -0.53553501
H     -0.29336598     1.61914836     1.14653016
H     -1.56859942    -0.65572515     1.04878494
H     -1.96408468    -0.59773896    -0.67740971
H     -1.02975478    -2.96217936     0.66846627
H     -0.91736449    -2.73270212    -1.06945043
H      2.89706322    -2.79512689     0.09019787
H      2.10216666    -0.29598273    -0.06842954
      16
Molecule      11316 -1619.04784865   OC1CCC(C=O)=C1
O     -0.05107610     1.45848980     0.01214734
C      0.04215672     0.04033191    -0.02434705
C     -1.37917959    -0.56317639    -0.05723815
C     -1.29494406    -1.79487310    -0.99009776
C     -0.05287715    -1.51326758    -1.80693814
C      0.31538319    -2.26542383    -3.01089536
O     -0.32903017    -3.18795317    -3.45872309
C      0.67105711    -0.51447049    -1.28425138
H      0.81712424     1.81741674     0.22040288
H      0.60480458    -0.31994476     0.85387175
H     -1.76076883    -0.79642284     0.93865164
H     -2.03137335     0.19897590    -0.49457117
H     -1.17336198    -2.72811527    -0.42639589
H     -2.17993489    -1.93049110    -1.61770786
H      1.25196870    -1.92256697    -3.50529565
H      1.61240595    -0.14826487    -1.68354873
      14
Molecule      11317 -1463.69156435   CN=C1NC(=O)C=C1
C      0.03859880     1.42257466     0.00778721
N      0.04448980    -0.03169113     0.00303770
C     -1.07534710    -0.63400631     0.00885765
N     -2.37195241    -0.11744309     0.01947199
C     -3.33184849    -1.13479208     0.02336145
O     -4.52880963    -0.97478634     0.03184022
C     -2.54283047    -2.40512276     0.01306943
C     -1.23918566    -2.10398763     0.00519271
H      1.06727833     1.78885466    -0.00064548
H     -0.47328887     1.83531260    -0.87409532
H     -0.45645255     1.82917833     0.90203010
H     -2.62049858     0.85682511     0.02472926
H     -3.01861139    -3.37448189     0.01289010
H     -0.38447621    -2.76461760    -0.00308016
      13
Molecule      11318 -1398.63954023   CN=C1OC(=O)C=C1
C     -0.04326583     1.44064635     0.07865882
N     -0.03064966    -0.00740783     0.17558250
C     -1.10241699    -0.66020849     0.06675839
O     -2.36264176    -0.11904713    -0.14705977
C     -3.28940294    -1.15915902    -0.20993840
O     -4.45301869    -0.96076560    -0.38757944
C     -2.53797662    -2.42259025    -0.02073455
C     -1.24626952    -2.11835960     0.14206538
H      0.62723849     1.73902507    -0.73495402
H     -1.03291397     1.87593048    -0.09017861
H      0.38139549     1.85318052     1.00062228
H     -3.02418801    -3.38627584    -0.02629053
H     -0.40084737    -2.77055895     0.30447793
      17
Molecule      11319 -1687.82853404   CN=C1OC(C)C=C1
C     -0.03045332     1.44241877    -0.03044385
N     -0.07533286    -0.00899191    -0.04482724
C      0.50699946    -0.64192356    -0.97018503
O      1.20954598    -0.07809665    -2.01594118
C      1.73522413    -1.11052379    -2.86715991
C      3.25198765    -0.97006542    -2.98112293
C      1.26482876    -2.38839569    -2.22481564
C      0.56244493    -2.09981740    -1.13025883
H      0.63498603     1.88449633    -0.78043922
H     -1.04219840     1.83650593    -0.18860593
H      0.28377552     1.77910630     0.96411334
H      1.28363155    -0.97994596    -3.86201389
H      3.72188051    -1.09430564    -2.00163654
H      3.65254225    -1.72842775    -3.66141575
H      3.51090525     0.01682556    -3.37339649
H      1.49534627    -3.36616065    -2.62678326
H      0.08789877    -2.77246854    -0.43140588
      17
Molecule      11320 -1643.91730393   CN=C1CN=C(C)N1
C     -0.01659261     1.41823755     0.00957234
N     -0.01109730    -0.03574266     0.01926427
C      0.54655282    -0.62549524    -0.95345837
C      0.67900072    -2.12960443    -1.16637907
N      1.39892068    -2.30964010    -2.43308050
C      1.64500096    -1.13775647    -2.88177822
C      2.36437479    -0.83472893    -4.15458908
N      1.18185744    -0.09274931    -2.07757665
H      1.00073445     1.84177431     0.01597557
H     -0.54081844     1.83058940    -0.86773417
H     -0.53002868     1.78819105     0.90043931
H      1.22602622    -2.59907081    -0.34131949
H     -0.30419215    -2.61107931    -1.20911256
H      2.64858821    -1.76993172    -4.63649226
H      1.72824288    -0.25851948    -4.83586086
H      3.26510497    -0.24074923    -3.96324155
H      1.28476455     0.88677038    -2.27647756
      15
Molecule      11321 -1510.99887571   CN=C1CC(=O)CO1
C      0.20818861     1.44876031     0.09959780
N      0.22513893    -0.00548539     0.07830124
C      0.44666373    -0.61903128    -0.99432362
C      0.48844429    -2.12021288    -1.14931243
C      0.73432454    -2.34175626    -2.63217878
O      0.81787677    -3.38251886    -3.22461368
C      0.86117059    -0.95244567    -3.26127343
O      0.69106961    -0.00936839    -2.21117136
H      1.08661068     1.80997831     0.64753427
H      0.20047145     1.91640813    -0.89072552
H     -0.67224994     1.78196628     0.65862909
H      1.29225435    -2.56647610    -0.55542728
H     -0.44391951    -2.59316544    -0.82875369
H      1.84605169    -0.82704830    -3.72612290
H      0.09491223    -0.80698213    -4.03195032
      16
Molecule      11322 -1596.25168466   CN=C1CCC(=O)N1
C     -0.04374515     1.42022502     0.05875606
N     -0.02208680    -0.03411461     0.04193203
C      0.53542194    -0.61526194    -0.93368940
C      0.63945390    -2.12532864    -1.09561064
C      1.39296573    -2.34231672    -2.42154797
C      1.68644121    -0.94289882    -2.96044229
O      2.26012326    -0.64075258    -3.97667633
N      1.16009270    -0.04328239    -2.04457398
H      0.96820514     1.85379005     0.07442818
H     -0.57336989     1.84187110    -0.80962392
H     -0.56134620     1.76479872     0.95669879
H      1.16381814    -2.54684424    -0.23506232
H     -0.36303214    -2.55913637    -1.10084398
H      2.33940932    -2.87615509    -2.30331094
H      0.81258005    -2.88940322    -3.16890305
H      1.23948203     0.95012088    -2.19810675
      15
Molecule      11323 -1528.65887470   CN=C1CCC(=O)O1
C     -0.00705457     1.43635096     0.00971262
N     -0.05186259    -0.01513455    -0.05454704
C      0.47745783    -0.63500181    -1.00373157
C      0.48750958    -2.13676297    -1.20113258
C      1.51050700    -2.35102816    -2.32123687
C      1.74078066    -0.96065002    -2.89498434
O      2.33460093    -0.63919746    -3.87647579
O      1.14846563    -0.02902967    -2.06829041
H      0.57107794     1.90731212    -0.79195374
H     -1.03232689     1.82146755    -0.01929977
H      0.41395429     1.73128645     0.97665432
H      0.72932071    -2.64184046    -0.26549917
H     -0.51358753    -2.46389090    -1.49843393
H      2.47200255    -2.72163900    -1.95173949
H      1.18869210    -3.02621602    -3.11554783
      15
Molecule      11324 -1482.96991026   CN=C1CNC(=O)N1
C     -0.05841691     1.40641883    -0.02896740
N     -0.02355607    -0.04823548    -0.03098109
C      0.56790557    -0.62151291     0.92894641
C      0.69880564    -2.13460886     1.07291650
N      1.33679982    -2.26934383     2.37008067
C      1.72722284    -1.06525188     2.90452983
O      2.36223829    -0.86031832     3.91014365
N      1.21762593    -0.08897507     2.03295879
H      0.94932988     1.84671443    -0.07741909
H     -0.61379085     1.75763437    -0.90146319
H     -0.55547599     1.81090262     0.86634036
H     -0.28619018    -2.61060086     1.03405265
H      1.30640396    -2.54091498     0.25487571
H      1.76182146    -3.11699359     2.70292535
H      1.31601554     0.88922996     2.24242722
      14
Molecule      11325 -1416.28447899   CN=C1CNC(=O)O1
C      0.04436406     1.42868830     0.02222277
N      0.14938325    -0.02158448     0.03826154
C      0.60600080    -0.63621037    -0.95076657
C      0.76616217    -2.14268766    -1.05748421
N      1.32474975    -2.25850302    -2.38402321
C      1.49126498    -1.06082227    -3.01054141
O      1.92262680    -0.82022905    -4.09857005
O      1.05177537    -0.06963220    -2.13328146
H      0.61915801     1.83192793     0.86281292
H      0.39269055     1.89600239    -0.90462805
H     -1.00143710     1.70718864     0.19070044
H      1.43438839    -2.51895383    -0.27462668
H     -0.20221333    -2.64495322    -0.95276384
H      1.57948640    -3.11491197    -2.84267945
      15
Molecule      11326 -1464.38872737   CN=C1COC(=N)N1
C      0.01798936     1.41019106     0.00894251
N      0.02673066    -0.04492593     0.00451882
C     -1.08930511    -0.63814688     0.01102310
C     -1.27425296    -2.14440694     0.00784345
O     -2.69490717    -2.34746282     0.01776435
C     -3.34133522    -1.14625323     0.02628559
N     -4.58631742    -0.94608035     0.03625286
N     -2.38172079    -0.14470562     0.02209592
H      1.04563640     1.77992766     0.00101959
H     -0.49187335     1.82590460    -0.87375172
H     -0.47617708     1.82041035     0.90304560
H     -0.84493864    -2.60345002    -0.88741323
H     -0.83172605    -2.60882242     0.89385101
H     -5.09031433    -1.83013346     0.03737925
H     -2.64737794     0.82471005     0.02730859
      14
Molecule      11327 -1415.95942908   CN=C1COC(=O)N1
C      0.05445673     1.41591788     0.00872686
N      0.04256713    -0.04037162     0.00438901
C     -1.07725365    -0.62234786     0.01085106
C     -1.28078489    -2.12639746     0.00797320
O     -2.70260809    -2.31492296     0.01798439
C     -3.34103219    -1.11454483     0.02581835
O     -4.52735662    -0.97387946     0.03593904
N     -2.37017496    -0.11723567     0.02205828
H      1.08773440     1.76927973     0.00156499
H     -0.44810725     1.83688918    -0.87493715
H     -0.43389837     1.83138605     0.90289291
H     -0.85837478    -2.59085513    -0.88729067
H     -0.84512707    -2.59600257     0.89415981
H     -2.63059414     0.85407708     0.02736634
      13
Molecule      11328 -1348.07357220   CN=C1COC(=O)O1
C     -0.07699305     1.43614589    -0.02744944
N     -0.10956753    -0.01549217    -0.10859332
C      0.52432333    -0.62394915    -0.99391485
C      0.58645216    -2.11751990    -1.20308566
O      1.44125702    -2.26597702    -2.33962809
C      1.85210477    -1.05618768    -2.77651905
O      2.56726826    -0.85919533    -3.69997610
O      1.31617310    -0.06271980    -1.98708131
H      0.53792478     1.91616369    -0.79566146
H     -1.10212545     1.81322755    -0.10192207
H      0.29671995     1.72240106     0.96100716
H      1.02153565    -2.63660938    -0.34494618
H     -0.39562210    -2.54460413    -1.42282105
      15
Molecule      11329 -1463.07535005   CN=C1NC(=N)CO1
C     -0.00775892     1.44407163     0.08550016
N     -0.01438063    -0.00664732     0.15980150
C     -1.10102375    -0.62827761     0.06458611
N     -1.21942440    -2.01459452     0.12244148
C     -2.51911054    -2.45435607    -0.00710542
N     -3.03205840    -3.61412416    -0.00719457
C     -3.31753166    -1.17183543    -0.16703429
O     -2.35526463    -0.11203742    -0.10914895
H      0.63627201     1.76119190    -0.74280679
H     -0.99800575     1.89262657    -0.05319452
H      0.43271179     1.85149286     1.00278469
H     -0.40750438    -2.59546045     0.24767642
H     -2.33017969    -4.34512247     0.11288991
H     -3.84020327    -1.14300555    -1.12754569
H     -4.04718142    -1.05157559     0.63903643
      14
Molecule      11330 -1413.12308628   CN=C1NC(=O)CO1
C     -0.00138335     1.45458738     0.07927359
N     -0.01019688     0.00422670     0.16674116
C     -1.09427903    -0.61869647     0.07334914
N     -1.21375489    -2.00624144     0.14356663
C     -2.50711579    -2.44852331     0.01379467
O     -2.91365418    -3.58199691     0.03371095
C     -3.31022883    -1.15975161    -0.16222326
O     -2.35018727    -0.10230826    -0.11041634
H      0.64762708     1.76079780    -0.74882500
H     -0.98993131     1.90363821    -0.06772707
H      0.43667308     1.86723643     0.99499625
H     -0.41260277    -2.60207913     0.27705587
H     -3.83023700    -1.15009826    -1.12525137
H     -4.04432051    -1.04227267     0.64104099
      15
Molecule      11331 -1478.11298697   CN=C1NCC(=O)N1
C      0.07086350     1.42347574     0.03711497
N      0.03767302    -0.02235021    -0.06341415
C     -1.08110974    -0.61345246    -0.08522030
N     -1.24214679    -1.98689005    -0.20094504
C     -2.60902211    -2.38874617     0.07060642
C     -3.36427471    -1.05481183     0.07231926
O     -4.55393108    -0.87650052     0.13628505
N     -2.38357190    -0.08794617    -0.00888007
H      1.04564972     1.73325534     0.42426334
H     -0.04945566     1.90195112    -0.94581510
H     -0.69226022     1.84627125     0.71134800
H     -0.46096026    -2.55194731     0.08936269
H     -3.02270649    -3.05106891    -0.69711270
H     -2.74451369    -2.87506083     1.04664191
H     -2.59514470     0.89538192    -0.03759390
      17
Molecule      11332 -1689.29000359   CN=C1OCC(C)=C1
C     -0.06630283     1.45462435     0.06430737
N     -0.01002112     0.00714020     0.16541930
C     -1.07394500    -0.66786617     0.07761004
O     -2.34185781    -0.14570694    -0.11273232
C     -3.28502611    -1.21254497    -0.16813645
C     -2.48126565    -2.47554347     0.01337618
C     -3.10978031    -3.82770603     0.01659651
C     -1.19966794    -2.12486619     0.15449390
H      0.66669928     1.78908268    -0.67891041
H     -1.05012876     1.85459712    -0.20565431
H      0.23661216     1.89594962     1.02217115
H     -4.03671437    -1.07499141     0.62244956
H     -3.81169491    -1.18485534    -1.13303639
H     -3.63496030    -4.02170327    -0.92701165
H     -2.36558152    -4.61422446     0.16064306
H     -3.85817038    -3.91390480     0.81428581
H     -0.34461011    -2.76817571     0.30281480
      16
Molecule      11333 -1571.90055221   CN=C1OCC(N)=C1
C     -0.07813171     1.44751979    -0.05877796
N     -0.00766002    -0.00101813    -0.11618978
C     -1.06598200    -0.68539990    -0.03329443
O     -2.34417293    -0.14690549     0.11344268
C     -3.29074766    -1.19912999     0.19552629
C     -2.48621825    -2.46810138     0.05289652
N     -3.09901030    -3.69352790     0.14640941
C     -1.19009143    -2.13560788    -0.07570666
H      0.68869685     1.81633076     0.63222800
H      0.16170709     1.86732844    -1.04462429
H     -1.05143473     1.84376496     0.25330814
H     -3.81894130    -1.15650798     1.15845764
H     -4.03844372    -1.08657506    -0.60373050
H     -4.06231001    -3.74011899    -0.15050973
H     -2.55802276    -4.48855497    -0.15894252
H     -0.33799611    -2.78766759    -0.19037601
      19
Molecule      11334 -1815.48278532   CN=C1CC(C)CO1
C      0.08604503     1.45003993    -0.04764957
N      0.18396337    -0.00096960    -0.06823235
C      0.54076578    -0.61626389     0.96983314
C      0.70263768    -2.11484782     1.09994793
C      0.61516080    -2.34600277     2.61679018
C      1.32043318    -3.59320435     3.14053793
C      1.19976557    -1.02370616     3.13912194
O      0.83959685    -0.02545900     2.17629238
H      0.89730089     1.87714290    -0.65023420
H     -0.85275893     1.74893826    -0.52621306
H      0.13149139     1.89265305     0.95376433
H     -0.04423937    -2.64690366     0.51025270
H      1.69294464    -2.40532529     0.72444625
H     -0.44393672    -2.38230530     2.90107450
H      2.38013573    -3.59278223     2.86099748
H      1.26142529    -3.65611626     4.23246501
H      0.86795728    -4.50203888     2.73224058
H      0.80223911    -0.71711470     4.11022175
H      2.29558743    -1.07583363     3.21168076
      17
Molecule      11335 -1627.43137516   CN=C1CC(O)CO1
C     -0.22639872     1.29341907     0.62420411
N     -0.13019502    -0.12203056     0.30713406
C     -1.10077415    -0.71317299    -0.22948485
C     -1.13245303    -2.17168289    -0.63550333
C     -2.62541392    -2.46953099    -0.76611616
O     -3.08371770    -2.87738682     0.51268435
C     -3.16880047    -1.08768443    -1.16873575
O     -2.30656575    -0.13009729    -0.55274016
H      0.58130497     1.82945646     0.11226346
H     -1.18172522     1.75682275     0.35394184
H     -0.06156964     1.42973312     1.69925532
H     -0.62545317    -2.29722935    -1.59830883
H     -0.64251722    -2.80887261     0.09971892
H     -2.84823085    -3.22655086    -1.52960171
H     -4.03964178    -2.98406842     0.47504401
H     -3.15040508    -0.95489821    -2.25917382
H     -4.18828824    -0.91357724    -0.81066020
      19
Molecule      11336 -1817.63828035   CN=C1CCC(C)O1
C      0.22305411     1.41450311     0.10008496
N     -0.10205987     0.01757370    -0.14139927
C      0.44102471    -0.58768137    -1.10260769
C      0.19220216    -2.03012357    -1.48790547
C      1.41828023    -2.37488604    -2.34400651
C      1.81023251    -1.00549462    -2.93603274
C      1.18423092    -0.70423144    -4.29358224
O      1.35618954    -0.03818597    -1.96522159
H      1.14258243     1.75340760    -0.39102612
H     -0.60234115     2.04952594    -0.24623428
H      0.31533688     1.57602932     1.17914662
H      0.06583040    -2.65543763    -0.60414266
H     -0.73489574    -2.09267099    -2.06900155
H      2.22736760    -2.75655512    -1.71438499
H      1.21723281    -3.11610333    -3.12039558
H      2.89653769    -0.88791583    -2.99949196
H      0.10023272    -0.85758701    -4.27284785
H      1.37678731     0.33315081    -4.57972370
H      1.60926410    -1.35951588    -5.06080731
      17
Molecule      11337 -1629.90187994   CN=C1COC(C)O1
C     -0.02363587     1.43248502     0.05809756
N      0.22901624     0.00336991    -0.03029326
C      0.66872506    -0.61813452     0.96749930
C      1.00180242    -2.09343757     1.01984226
O      1.21956339    -2.35571349     2.39668049
C      1.50092197    -1.12488263     3.03120257
C      2.99025843    -0.89263271     3.22996479
O      0.93936628    -0.09933610     2.20613110
H      0.48432479     1.93489750    -0.77235362
H     -1.09671577     1.61573205    -0.07053823
H      0.29855894     1.89121288     0.99978278
H      0.17579987    -2.71018669     0.65823805
H      1.89202202    -2.31212267     0.41316873
H      0.96556974    -1.11008598     3.98743847
H      3.51315763    -0.90521071     2.26907968
H      3.16049530     0.07519717     3.70946293
H      3.40225090    -1.68023340     3.86653321
      17
Molecule      11338 -1692.19035236   CCC1=CC(=N)OC1
C      0.03607873     1.51818426     0.23210626
C     -0.04333877     0.01438872    -0.09213549
C     -1.44086585    -0.51950930    -0.10483996
C     -2.14745452    -1.02333404    -1.12148187
C     -3.47561881    -1.42505538    -0.65070209
N     -4.40992591    -1.94024030    -1.33279871
O     -3.54619033    -1.14422858     0.69703716
C     -2.31151309    -0.57169382     1.12691928
H      1.07530152     1.85821716     0.21166544
H     -0.52941680     2.10526896    -0.49755753
H     -0.36601110     1.73903877     1.22565299
H      0.42080072    -0.17688394    -1.06490190
H      0.54667205    -0.53997332     0.65077727
H     -1.83860238    -1.14693330    -2.14931850
H     -5.22427005    -2.11999765    -0.74367719
H     -1.87659230    -1.19764604     1.91902133
H     -2.50663383     0.41982044     1.55665678
      18
Molecule      11339 -1816.87836638   CCC1=CC(=O)CC1
C      0.02978970     1.52712215     0.21425728
C     -0.03665465     0.01973035    -0.09722844
C     -1.43165587    -0.52784636    -0.09033550
C     -2.10541155    -1.02347629    -1.14099541
C     -3.45554553    -1.47522471    -0.75271090
O     -4.30402436    -1.95907404    -1.46691097
C     -3.59255386    -1.21774732     0.75863986
C     -2.25775147    -0.57845774     1.18204220
H      1.06573150     1.87628746     0.18368728
H     -0.54487587     2.10283265    -0.51751623
H     -0.36824318     1.75165121     1.20811461
H      0.42656989    -0.17354117    -1.07019592
H      0.55907927    -0.52094976     0.65136647
H     -1.73891595    -1.10346767    -2.15724715
H     -4.45741885    -0.57363039     0.94098072
H     -3.79282594    -2.16515060     1.26752657
H     -1.73486986    -1.15807842     1.95331545
H     -2.39077415     0.42570808     1.60151797
      17
Molecule      11340 -1707.38674917   CCC1=CC(=O)NC1
C     -0.22780102     1.52480460    -0.05589405
C      0.10081369     0.02156950     0.00851954
C      0.80606879    -0.49056755    -1.20934834
C      2.04768518    -0.97673528    -1.31626726
C      2.33525282    -1.37310719    -2.72456182
O      3.35673039    -1.82240523    -3.20036925
N      1.16025849    -1.11695053    -3.40487115
C      0.14064091    -0.52879255    -2.57200420
H      0.68298792     2.11828565    -0.17955910
H     -0.89607753     1.75655692    -0.89098467
H     -0.72287300     1.84779798     0.86440967
H      0.72030623    -0.18018416     0.88833548
H     -0.83329464    -0.53976683     0.14806800
H      2.78016294    -1.09092487    -0.52915499
H      1.09590647    -1.21566758    -4.40328985
H     -0.77967233    -1.13165412    -2.54442865
H     -0.14538458     0.47824415    -2.90936775
      16
Molecule      11341 -1641.80824460   CCC1=CC(=O)OC1
C     -0.23576661     1.52353620    -0.05755149
C      0.09559547     0.02067987     0.01549256
C      0.81588297    -0.48663152    -1.19346393
C      2.05750420    -0.96675089    -1.30537944
C      2.31989768    -1.34652871    -2.70994202
O      3.29964949    -1.81020935    -3.21980981
O      1.17563785    -1.07139029    -3.42996411
C      0.18576752    -0.53129050    -2.56398609
H      0.67485128     2.11950788    -0.16811517
H     -0.89291805     1.75207505    -0.90200121
H     -0.74452016     1.84436098     0.85558409
H      0.70213263    -0.18009468     0.90411734
H     -0.83873870    -0.54386009     0.13782029
H      2.80046166    -1.09097701    -0.53087140
H     -0.70616240    -1.17189797    -2.58669085
H     -0.10669621     0.46156813    -2.92835920
      16
Molecule      11342 -1572.94786551   CNC1=CC(=N)OC1
C     -0.03296033     1.41899680    -0.07053496
N     -0.06066305    -0.02230245     0.08829938
C      0.62235907    -0.62662903     1.09773662
C      1.24313320    -0.10628610     2.17671933
C      1.77365278    -1.19471468     2.98259159
N      2.41887358    -1.12130438     4.07077891
O      1.46215896    -2.39540562     2.35310265
C      0.73097930    -2.13163098     1.16584502
H      0.98242679     1.80563747    -0.23786026
H     -0.66238330     1.70022039    -0.91692432
H     -0.43519389     1.89828694     0.82796548
H     -0.20333920    -0.56346355    -0.74906018
H      1.36235140     0.92901259     2.45149615
H      2.66531998    -2.05538162     4.39946397
H     -0.25546248    -2.61235695     1.21982007
H      1.26550446    -2.55034183     0.30077284
      17
Molecule      11343 -1701.77242195   CNC1=CC(=O)CC1
C     -0.05955878     1.43676885    -0.09134747
N      0.03507626    -0.00252418     0.03281409
C      0.65236884    -0.61843842     1.06261106
C      1.27435883    -0.04934044     2.13101316
C      1.81264836    -1.07044509     3.01669618
O      2.42355328    -0.91977130     4.05547194
C      1.46987594    -2.44650252     2.40068282
C      0.70081744    -2.13317962     1.10568260
H      0.93474163     1.89737845    -0.14186577
H     -0.60255866     1.68438194    -1.00508251
H     -0.59423535     1.87463111     0.76055000
H     -0.37892796    -0.57221981    -0.68427572
H      1.37603621     1.00802765     2.33046548
H      2.39332743    -3.00436379     2.22246549
H      0.88027625    -3.02719443     3.11546068
H     -0.31489559    -2.54706899     1.10383853
H      1.19923460    -2.52403455     0.21024926
      16
Molecule      11344 -1588.47746985   CNC1=CC(=O)NC1
C     -0.03328682     1.41789420     0.10747898
N     -0.06664754    -0.01927504    -0.07587629
C      0.60023118    -0.61420007    -1.10074706
C      1.21522553    -0.06857430    -2.17356225
C      1.75091968    -1.14405017    -3.02617099
O      2.28803892    -1.07343354    -4.11199983
N      1.53182740    -2.33590647    -2.32394384
C      0.69217540    -2.12701889    -1.16683321
H      0.98636013     1.79790261     0.26360012
H     -0.44965571     1.91707837    -0.77386544
H     -0.64583627     1.68513464     0.97063131
H     -0.23486133    -0.57815334     0.74447943
H      1.32282490     0.97493177    -2.42348635
H      1.51480879    -3.20076524    -2.83925007
H      1.13400884    -2.54062397    -0.24797575
H     -0.30971531    -2.56793423    -1.27698034
      15
Molecule      11345 -1524.29642887   CNC1=CC(=O)OC1
C      0.08841884     1.43282438     0.00323867
N     -0.03373674    -0.00971685     0.07471390
C     -1.23248861    -0.63188066     0.03706929
C     -2.48761724    -0.13069543     0.05352493
C     -3.43757365    -1.23907720     0.03088220
O     -4.63643217    -1.25144472     0.03406192
O     -2.70962364    -2.43121145    -0.00400257
C     -1.32622248    -2.14040200     0.00173974
H      1.13977238     1.70979699     0.09732992
H     -0.29968039     1.83390791    -0.94264287
H     -0.46457413     1.89993691     0.82529203
H      0.78923394    -0.55844589    -0.10867820
H     -2.80566348     0.89883129     0.07586693
H     -0.85402585    -2.55891603    -0.89777165
H     -0.85153982    -2.59704664     0.88036818
      15
Molecule      11347 -1501.71989319   OCC1=CC(=N)OC1
O      0.00398600     1.40453162     0.00790575
C     -0.02563795    -0.00711448     0.00236398
C     -1.44191490    -0.46945601     0.01225595
C     -2.56171851     0.25647593     0.02306541
C     -3.71822062    -0.64415383     0.02959508
N     -4.94300601    -0.32431420     0.04009043
O     -3.24561458    -1.94156128     0.02220368
C     -1.81987135    -1.92790102     0.01117198
H      0.92255225     1.68806509     0.00028441
H      0.48201771    -0.42326432    -0.88635253
H      0.49684136    -0.43055068     0.87896136
H     -2.65056270     1.33105319     0.02686228
H     -5.52979603    -1.16015596     0.04232744
H     -1.45841733    -2.45993315    -0.88010927
H     -1.44462154    -2.46469561     0.89385792
      16
Molecule      11348 -1627.07745982   OCC1=CC(=O)CC1
O      0.02071663     1.41221095     0.00710783
C     -0.02153895     0.00138866     0.00235767
C     -1.43629968    -0.47043313     0.01209942
C     -2.53787280     0.29343973     0.02298686
C     -3.75442072    -0.54361930     0.02946597
O     -4.90464013    -0.16978396     0.04075208
C     -3.29075374    -2.01273096     0.02287311
C     -1.75200969    -1.95239541     0.01043414
H      0.94136167     1.68871713    -0.00098454
H      0.48265401    -0.42201118    -0.88524561
H      0.49697945    -0.42837054     0.87858075
H     -2.56199702     1.37385951     0.02650694
H     -3.69207883    -2.52258086     0.90322449
H     -3.70649356    -2.51913747    -0.85274575
H     -1.31765594    -2.44150689    -0.87049430
H     -1.30332534    -2.44646850     0.88134915
      15
Molecule      11349 -1516.95394057   OCC1=CC(=O)NC1
O      0.00279220     1.40126136     0.00715992
C     -0.02051642    -0.01041457     0.00239164
C     -1.43653249    -0.47999938     0.01241079
C     -2.55476378     0.24993478     0.02345940
C     -3.74682369    -0.64804430     0.03038943
O     -4.92394999    -0.35660064     0.03844439
N     -3.22419739    -1.92734046     0.02487436
C     -1.78302889    -1.95411742     0.01107524
H      0.91998597     1.68897141     0.00004082
H      0.48976542    -0.42375970    -0.88612536
H      0.50436309    -0.43001240     0.87939319
H     -2.63221039     1.32603258     0.02701202
H     -3.81230901    -2.74222665     0.02160356
H     -1.37980979    -2.46027779    -0.87922950
H     -1.36312919    -2.46594657     0.89032645
      20
Molecule      11350 -1921.34677029   CC1CCC(CO)=C1
C     -0.08218177     1.58732718    -0.05187965
C      0.01927298     0.05963656     0.01821616
C      0.79106601    -0.57327014    -1.17143148
C      1.55372485    -1.78335513    -0.58101248
C      1.61780224    -1.45538923     0.89670677
C      2.49537394    -2.23148294     1.82257319
O      2.32990583    -1.77074839     3.15170997
C      0.78402129    -0.46532283     1.21425924
H      0.91402418     2.04348416    -0.06288112
H     -0.60995100     1.90654179    -0.95733193
H     -0.62544079     1.99037073     0.80954573
H     -1.00698995    -0.34055808     0.04841216
H      0.13865501    -0.84478475    -2.00594164
H      1.51316594     0.15886065    -1.55102108
H      1.01143589    -2.72693963    -0.74199843
H      2.54321418    -1.92108160    -1.03476969
H      2.25088709    -3.30620480     1.73617836
H      3.54546469    -2.13318069     1.49171526
H      2.91913472    -2.27647353     3.71808344
H      0.63397318    -0.09221985     2.22029078
      17
Molecule      11351 -1632.07369021   CC1COC(CO)=N1
C      0.11182498     1.52100388     0.10399019
C      0.02818475    -0.00392017     0.07673297
C      0.75682768    -0.65597120    -1.13460572
O      1.70484518    -1.57290033    -0.53542137
C      1.56630815    -1.41545884     0.80041292
C      2.46783153    -2.23078943     1.67754561
O      2.22404556    -1.98038544     3.03599766
N      0.69722138    -0.60461760     1.24601944
H      1.15593244     1.85055010     0.09432323
H     -0.39502858     1.95329707    -0.76528096
H     -0.36053909     1.91231688     1.00861769
H     -1.02761308    -0.29994931     0.09671177
H      0.09782796    -1.22878508    -1.79135406
H      1.31741215     0.06855932    -1.73400976
H      2.31636574    -3.29481764     1.43773981
H      3.51152165    -1.99906676     1.41384579
H      1.51052015    -1.32609559     3.06157929
      18
Molecule      11352 -1732.46516510   CC1OCC(CO)=C1
C      0.09207270     1.55347683    -0.10202203
C     -0.04586713     0.04056616     0.06831446
O      0.54950540    -0.62921300    -1.05322769
C      1.48179068    -1.60481699    -0.61034842
C      1.53824164    -1.45474725     0.88905733
C      2.45246084    -2.27140361     1.73838196
O      2.26520342    -1.93170682     3.09964836
C      0.66430771    -0.52821939     1.26660613
H      1.14681596     1.84354982    -0.10927729
H     -0.36371218     1.86881048    -1.04497269
H     -0.41099229     2.07949792     0.71631181
H     -1.12073262    -0.21033725     0.09614204
H      1.15221404    -2.61467997    -0.91045483
H      2.45819194    -1.43316843    -1.09178576
H      2.25345704    -3.34337305     1.55891166
H      3.49585865    -2.09751970     1.41918395
H      2.86833692    -2.46362490     3.62624655
H      0.47116317    -0.21410310     2.28299497
      22
Molecule      11353 -2111.01401734   CCC1=CC(C)CC1
C      0.19813797     1.54103991    -0.19945223
C     -0.09593061     0.05376588     0.06622631
C      0.62802830    -0.49695463     1.25954542
C      0.08457818    -0.97613466     2.38078812
C      1.10896886    -1.42159281     3.40120067
C      0.78872983    -2.75299419     4.08946732
C      2.41376191    -1.44702454     2.55976841
C      2.14426144    -0.53182258     1.34276504
H      1.26347810     1.71111735    -0.38440472
H     -0.35247906     1.89584943    -1.07612574
H     -0.09440057     2.15630889     0.65742521
H     -1.17467903    -0.08781338     0.19775508
H      0.18753107    -0.52188880    -0.82688788
H     -0.98320334    -1.02362505     2.57558273
H      1.19026064    -0.65231962     4.18613361
H      0.68187617    -3.55666777     3.35224479
H      1.58460913    -3.03824378     4.78616562
H     -0.14532262    -2.69364667     4.65871488
H      3.29577878    -1.15027896     3.13425110
H      2.58641936    -2.47202976     2.21095688
H      2.60996160    -0.90270685     0.42114413
H      2.54573951     0.47952966     1.49958461
      20
Molecule      11354 -1922.42671409   CCC1=CC(C)OC1
C     -0.35280456     1.49528928    -0.08490954
C      0.14221757     0.04343826     0.04646830
C      0.85014922    -0.46274969    -1.17378817
C      2.11879219    -0.84212985    -1.30487660
C      2.40178780    -1.30039262    -2.70957108
C      2.91635320    -2.73573002    -2.82444177
O      1.14044400    -1.18135353    -3.38187611
C      0.16570834    -0.62358303    -2.51087735
H      0.48201746     2.17610574    -0.27779199
H     -1.06894585     1.60404655    -0.90526217
H     -0.84977220     1.81794389     0.83487308
H      0.81100698    -0.03824368     0.91007723
H     -0.72008353    -0.60446814     0.25852110
H      2.87163327    -0.84251863    -0.52536975
H      3.12709446    -0.63036117    -3.20392391
H      2.23508353    -3.42773223    -2.32064968
H      2.99222301    -3.02437319    -3.87670781
H      3.90911218    -2.82730271    -2.37066035
H     -0.70998548    -1.29039914    -2.45092798
H     -0.19375193     0.33773312    -2.91363272
      20
Molecule      11355 -1924.75540173   CCC1=CC(O)CC1
C      0.00658593     1.50150299     0.35624640
C     -0.08015464     0.08117208    -0.23122553
C     -1.45950349    -0.50929986    -0.17412626
C     -2.24291618    -0.81275681    -1.21420592
C     -3.53271477    -1.47907170    -0.80669736
O     -3.56814559    -2.85528979    -1.19844840
C     -3.56949033    -1.25621008     0.72976426
C     -2.12999219    -0.86404217     1.14066558
H      1.02839547     1.88654569     0.28623103
H     -0.65284052     2.18763862    -0.18425180
H     -0.28373428     1.51948809     1.41112680
H      0.26553111     0.09666669    -1.27073100
H      0.61386111    -0.56956185     0.31973730
H     -1.97111298    -0.68268262    -2.25688383
H     -4.41376477    -1.04780205    -1.29329875
H     -2.71247652    -3.23504013    -0.96957599
H     -4.25833397    -0.43909240     0.96471473
H     -3.94147679    -2.15110939     1.23440847
H     -1.58783237    -1.68190047     1.63622140
H     -2.12042080    -0.03000734     1.85123663
      19
Molecule      11356 -1820.49972353   CCC1=NC(C)CO1
C      0.32163731     0.96622207     0.68646206
C     -0.37036067     0.35269380    -0.54136312
C      0.59696405    -0.24710163    -1.51082252
N      0.77378014     0.10223812    -2.71922252
C      1.82452843    -0.76996684    -3.27374098
C      2.96890789     0.04475127    -3.87437303
C      2.24628100    -1.65960058    -2.07057778
O      1.35015372    -1.27080209    -1.00991706
H      0.90640353     0.21341669     1.22081435
H      0.99651621     1.77514756     0.39048691
H     -0.42041912     1.37913337     1.37535473
H     -1.06088160    -0.43433981    -0.21447613
H     -0.95138256     1.10318824    -1.08101898
H      1.37650749    -1.38099953    -4.06772452
H      3.43854747     0.67119525    -3.10867496
H      3.73508425    -0.61246505    -4.29983064
H      2.59536807     0.69872145    -4.66649906
H      2.12649044    -2.73156704    -2.24796366
H      3.27417029    -1.46755775    -1.74247415
      18
Molecule      11357 -1698.79865458   COC1=NC(C)CN1
C     -0.01126472     1.35249421     0.08347334
O     -0.12914121    -0.06050473    -0.10137594
C      0.53773017    -0.55121883    -1.14849416
N      1.25474524     0.11003321    -1.97285137
C      1.76217717    -0.87933214    -2.94191935
C      3.23653171    -0.66392014    -3.26440091
C      1.45198397    -2.26871447    -2.30340442
N      0.38866862    -1.91684837    -1.35539852
H      1.03473257     1.63596607     0.22843849
H     -0.40018011     1.88736785    -0.78692545
H     -0.59922925     1.58550540     0.97192308
H      1.18254092    -0.77560992    -3.87129028
H      3.84356835    -0.73960617    -2.35616844
H      3.59421798    -1.40962280    -3.98319426
H      3.39204167     0.32974810    -3.69313171
H      1.11309563    -3.00992444    -3.03192296
H      2.33878187    -2.66894788    -1.78906510
H      0.27141076    -2.48367463    -0.52729476
      18
Molecule      11358 -1735.09254725   OCC1=CC(O)CC1
O     -0.01262454     1.41499143     0.21895820
C     -0.04719677     0.01960606    -0.01389419
C     -1.46043089    -0.46463134    -0.02003607
C     -2.55671089     0.25833441     0.21821795
C     -3.82174169    -0.54304553     0.03795690
O     -4.56439846    -0.11606450    -1.10823263
C     -3.30588321    -2.00582953    -0.05322519
C     -1.78549498    -1.90988801    -0.33423266
H      0.90761059     1.68844156     0.26650741
H      0.42535333    -0.24146976    -0.97842502
H      0.51713497    -0.53289549     0.75871974
H     -2.56244048     1.31808287     0.43880327
H     -4.52752083    -0.42201533     0.86644333
H     -3.92940444     0.02322801    -1.81957542
H     -3.47504082    -2.51545683     0.90004397
H     -3.85715485    -2.55511247    -0.81992400
H     -1.52692527    -2.15116660    -1.37480122
H     -1.20785470    -2.60702692     0.28511179
      18
Molecule      11359 -1811.39079607   CCC1=CCC(=O)C1
C      0.04475170     1.53253853     0.22760721
C     -0.03834966     0.03385959    -0.11262838
C     -1.43333347    -0.51642616    -0.07092259
C     -2.11818169    -1.02552724    -1.10151928
C     -3.49432168    -1.50247137    -0.73135111
C     -3.56931367    -1.21567057     0.77758236
O     -4.49967282    -1.45986643     1.49887453
C     -2.24469531    -0.56276321     1.20368715
H      1.07937241     1.88399902     0.17316409
H     -0.55296912     2.12552002    -0.47170869
H     -0.32168053     1.73675659     1.23850002
H      0.38579476    -0.13934572    -1.10820213
H      0.59151579    -0.52269930     0.59602634
H     -1.72806381    -1.09908309    -2.11128408
H     -4.30518930    -0.97407094    -1.25049595
H     -3.66302911    -2.57130356    -0.91792314
H     -1.77260143    -1.15329265     2.00053873
H     -2.44393450     0.42473711     1.63971316
      17
Molecule      11360 -1707.89816939   CCC1=CCC(=O)N1
C      0.02685731     1.54614689     0.21924925
C     -0.01643318     0.04131815    -0.10165538
C     -1.39932528    -0.52567530    -0.12256255
C     -2.10543243    -1.04819074    -1.13456797
C     -3.46130558    -1.46583106    -0.63161461
C     -3.41917570    -1.10201566     0.86293687
O     -4.27127683    -1.25478646     1.70673956
N     -2.16703196    -0.54653910     1.06069371
H      1.05855480     1.90916505     0.22099038
H     -0.53745339     2.11739711    -0.52348706
H     -0.40370183     1.76327329     1.20198105
H      0.44086045    -0.14305374    -1.07844113
H      0.58942349    -0.50361340     0.63553754
H     -1.75639775    -1.15061707    -2.15109307
H     -4.29581488    -0.93813774    -1.10883143
H     -3.66932713    -2.53697568    -0.73894000
H     -1.85632926    -0.23345026     1.96546532
      17
Molecule      11361 -1705.99430566   CCC1=CNC(=O)C1
C      0.03831785     1.53807598     0.21247697
C     -0.03691542     0.03531771    -0.11217152
C     -1.42482872    -0.52249399    -0.07541862
C     -2.11746300    -1.05225133    -1.09154598
N     -3.39437048    -1.47857599    -0.68747631
C     -3.60456496    -1.24744309     0.65942741
O     -4.60527309    -1.51439747     1.28314923
C     -2.30374635    -0.58967306     1.15516719
H      1.07264913     1.89328029     0.17240367
H     -0.55151413     2.12163157    -0.50127515
H     -0.34623833     1.74943882     1.21538705
H      0.39250412    -0.14458277    -1.10498060
H      0.60052226    -0.50886448     0.59965024
H     -1.81517952    -1.18178927    -2.12168962
H     -4.08394887    -1.91394685    -1.27655068
H     -1.87461092    -1.19343485     1.96403426
H     -2.53693308     0.38960722     1.58857745
      17
Molecule      11362 -1647.13831003   CCC1=NCC(=N)N1
C     -0.06164563     1.53885584    -0.06455501
C      0.03131310     0.01743513     0.04817870
C      0.76057961    -0.44776622     1.27272691
N      1.27592150     0.30291384     2.17009292
C      1.87815603    -0.59066363     3.16619885
C      1.62143043    -2.01727647     2.68721333
N      1.98341155    -3.08656707     3.26895637
N      0.91818899    -1.81878052     1.50020347
H      0.93366854     1.98766625    -0.09583650
H     -0.60206427     1.81990612    -0.97257893
H     -0.58180604     1.96126839     0.79802601
H     -0.97205590    -0.43082477     0.05466667
H      0.53494858    -0.40446301    -0.83278637
H      2.95194490    -0.39686878     3.26246583
H      1.43636144    -0.42373682     4.15454366
H      1.69393857    -3.91898684     2.75267355
H      0.57997490    -2.55354354     0.90172758
      16
Molecule      11363 -1598.16307850   CCC1=NCC(=O)N1
C      0.07061791     1.54881417     0.00807104
C     -0.04503014     0.02478958     0.00316013
C     -1.46042233    -0.46776885     0.01331042
N     -2.50914714     0.26604839     0.02419786
C     -3.65446119    -0.64425693     0.03045503
C     -3.08596744    -2.06974430     0.02183707
O     -3.64346308    -3.13867679     0.02235730
N     -1.71392538    -1.84411381     0.01087231
H      1.12196658     1.84867001     0.00008339
H     -0.42301799     1.97934264    -0.86601979
H     -0.40767803     1.97252509     0.89394769
H      0.45836733    -0.39861783    -0.87718683
H      0.47331543    -0.40542587     0.87144203
H     -4.28055727    -0.48749675     0.91597363
H     -4.29437037    -0.48223066    -0.84418107
H     -1.02706390    -2.58071378     0.00264721
      15
Molecule      11364 -1532.44150178   CCC1=NCC(=O)O1
C      0.09891502     1.51393379     0.00771997
C     -0.06910406    -0.00501621     0.00305102
C     -1.49467919    -0.44303663     0.01366385
N     -2.53682801     0.28312236     0.02471075
C     -3.66652707    -0.63718035     0.03140164
C     -3.05138691    -2.03232063     0.02118330
O     -3.53604810    -3.11894906     0.02263462
O     -1.67706709    -1.81839704     0.01088696
H      1.16034205     1.77492912    -0.00073697
H     -0.37702386     1.96310581    -0.86714071
H     -0.36119474     1.95595819     0.89461336
H      0.41073475    -0.45614840    -0.87519619
H      0.42597064    -0.46328749     0.86904393
H     -4.29496346    -0.50065943     0.91832961
H     -4.31028867    -0.49466259    -0.84350635
      15
Molecule      11365 -1478.95259464   CNC1=NCC(=O)N1
C     -0.00909799     1.44661805     0.00805920
N     -0.01815087    -0.00705370     0.10113686
C     -1.21808123    -0.65780551     0.02890803
N     -2.37667145    -0.10450659     0.05283811
C     -3.34555646    -1.19721383     0.03872423
C     -2.54162869    -2.50471727    -0.00171875
O     -2.90731307    -3.65311217     0.00245778
N     -1.22393161    -2.05676123    -0.03769547
H      0.99960891     1.80541213     0.22306686
H     -0.32387408     1.81179820    -0.97781597
H     -0.69931850     1.85117700     0.74985549
H      0.75589946    -0.47839104    -0.34143372
H     -3.99105261    -1.18725370     0.92556476
H     -4.00784921    -1.13801378    -0.83345850
H     -0.42954125    -2.66909832     0.05533349
      15
Molecule      11366 -1461.79899579   COC1=NCC(=N)N1
C      0.00567764     1.37125945     0.00731480
O     -0.03864116    -0.06201921     0.00348139
C     -1.26195772    -0.58499529     0.01128618
N     -2.37760141     0.03284269     0.02161669
C     -3.40099346    -1.02032990     0.02632315
C     -2.65868561    -2.35974504     0.01678672
N     -3.18826318    -3.51226666     0.01750763
N     -1.31845111    -1.97264590     0.00765182
H      1.06386395     1.63213226    -0.00069713
H     -0.49856081     1.77055283    -0.87611833
H     -0.48376286     1.76534063     0.90135791
H     -4.04184926    -0.94369579     0.91153724
H     -4.05522134    -0.93857131    -0.84859116
H     -2.48925779    -4.25667030     0.01001223
H     -0.51764374    -2.58117719    -0.00010649
      14
Molecule      11367 -1412.82125423   COC1=NCC(=O)N1
C      0.00779012     1.38389005     0.00723194
O     -0.03359303    -0.05110705     0.00336796
C     -1.25300728    -0.57758509     0.01133309
N     -2.37070289     0.03975416     0.02185867
C     -3.39063250    -1.01139986     0.02665473
C     -2.64494867    -2.35640711     0.01693723
O     -3.06682273    -3.48384013     0.01677422
N     -1.30814581    -1.96581400     0.00761807
H      1.06575528     1.64404803    -0.00117241
H     -0.49713824     1.78113784    -0.87644864
H     -0.48165195     1.77589091     0.90191373
H     -4.03273520    -0.94540727     0.91231378
H     -4.04637851    -0.94020635    -0.84853980
H     -0.51708132    -2.58884908    -0.00038518
      16
Molecule      11368 -1621.65766053   OCC1=CCC(=O)C1
O     -0.00260303     1.41931924     0.00688378
C     -0.00995972     0.00499341     0.00216575
C     -1.41775699    -0.49456596     0.01220940
C     -2.52689409     0.25012891     0.02328442
C     -3.78377531    -0.57437789     0.03120490
C     -3.26095296    -2.02003778     0.02305472
O     -3.93108278    -3.01792134     0.02627541
C     -1.72244176    -1.97087573     0.01058666
H      0.91169598     1.71532019    -0.00035158
H      0.50913987    -0.39944797    -0.88576504
H      0.52388313    -0.40543340     0.87853021
H     -2.52383665     1.33209539     0.02634731
H     -4.41763418    -0.41246530     0.91319497
H     -4.43167108    -0.40776760    -0.83964991
H     -1.33935075    -2.50211249    -0.87129072
H     -1.32488901    -2.50704251     0.88302275
      15
Molecule      11369 -1518.89984744   OCC1=CCC(=O)N1
O      0.06643546     1.36325157     0.37183282
C      0.03930306     0.00084345    -0.03974969
C     -1.35119049    -0.54574728    -0.08917489
C     -1.97312234    -1.26827460    -1.03048673
C     -3.36501797    -1.58977410    -0.55419300
C     -3.45403714    -0.87939530     0.81060897
O     -4.39685241    -0.80184376     1.56186049
N     -2.20023964    -0.32580499     1.00954687
H     -0.41281494     1.87748866    -0.28710016
H      0.52594366    -0.15315713    -1.01233772
H      0.62975926    -0.53395185     0.71381285
H     -1.53761468    -1.59175944    -1.96409179
H     -4.16127159    -1.22142415    -1.21099250
H     -3.54696080    -2.66263280    -0.41708722
H     -1.98488470     0.30109275     1.76797208
      15
Molecule      11370 -1516.15512102   OCC1=CNC(=O)C1
O     -0.02237164     1.42274231     0.00665414
C     -0.00363013     0.00522931     0.00200596
C     -1.40685578    -0.49597471     0.01244052
C     -2.52408990     0.23879170     0.02380912
N     -3.66935446    -0.57612785     0.03118372
C     -3.34255500    -1.91851908     0.02478392
O     -4.11756186    -2.84630480     0.02881124
C     -1.80084168    -1.95261910     0.01178093
H      0.88642698     1.73506244    -0.00000660
H      0.52590845    -0.38433412    -0.88640940
H      0.54103957    -0.38996926     0.87870097
H     -2.62059980     1.31323839     0.02759254
H     -4.62122104    -0.25078210     0.04016040
H     -1.45793915    -2.50454504    -0.87166159
H     -1.44321489    -2.50927818     0.88637334
      15
Molecule      11371 -1457.38697672   OCC1=NCC(=N)N1
O      0.52779343     0.11661465     0.88379902
C     -0.18895015     0.37359220    -0.31674899
C     -1.54823638    -0.26838342    -0.30612571
N     -2.61048248     0.22220493    -0.82034609
C     -3.66453781    -0.77718749    -0.59353593
C     -3.02495488    -1.91609388     0.20074153
N     -3.61326763    -2.94920235     0.64502406
N     -1.68979519    -1.51855631     0.28818575
H      0.11799787     0.62926415     1.58861055
H     -0.30643708     1.44157940    -0.53106067
H      0.41322627    -0.06570412    -1.12019082
H     -4.50750963    -0.33814225    -0.05018814
H     -4.05889891    -1.14309629    -1.54819655
H     -2.97109191    -3.57085209     1.13912324
H     -0.97051500    -1.95654167     0.83992544
      14
Molecule      11372 -1403.13501806   OCC1=NCC(=O)N1
O      0.02103135     1.42576076     0.00968605
C     -0.02142831     0.02433703     0.00199361
C     -1.44906056    -0.44204064     0.01234700
N     -2.49109045     0.29379778     0.02221491
C     -3.63478588    -0.62015391     0.02948715
C     -3.06680829    -2.04548910     0.02094547
O     -3.62117298    -3.11557447     0.02402497
N     -1.69285473    -1.82018919     0.01127055
H      0.94426492     1.69425900    -0.00265829
H      0.46731853    -0.40765976    -0.88963066
H      0.48361805    -0.41782368     0.87948877
H     -4.25963709    -0.46151948     0.91534387
H     -4.27428853    -0.45707689    -0.84502953
H     -1.00819492    -2.55912435     0.00513778
      13
Molecule      11373 -1337.80061468   OCC1=NCC(=O)O1
O      0.04530141     1.38963177     0.00848828
C     -0.04396139    -0.01013723     0.00234078
C     -1.48327839    -0.41769762     0.01331400
N     -2.51805872     0.31151520     0.02346270
C     -3.64592682    -0.61334396     0.03075319
C     -3.03129108    -2.00843379     0.02244824
O     -3.51092544    -3.09645664     0.02388030
O     -1.65353642    -1.79257280     0.01161214
H      0.97703189     1.62660354    -0.00672889
H      0.42056608    -0.46805081    -0.88704881
H      0.43653371    -0.47678038     0.87865743
H     -4.27403022    -0.47501179     0.91734489
H     -4.28868848    -0.47101235    -0.84462725
      20
Molecule      11374 -1921.28527436   CC1CC=C(CO)C1
C     -0.01818683     1.54271726     0.04155400
C      0.09522790     0.01978752     0.01050956
C      0.89092609    -0.54936946    -1.19581217
C      1.53757396    -1.79162179    -0.63391254
C      1.48115793    -1.82571169     0.69780541
C      2.05103526    -2.87007911     1.60003449
O      2.70502965    -3.86829039     0.83706019
C      0.78444289    -0.60222726     1.25450542
H      0.97244192     2.00887597     0.09972360
H     -0.51197092     1.92354905    -0.85907309
H     -0.59739151     1.88438535     0.90647241
H     -0.91585966    -0.40302703    -0.04231113
H      0.24682855    -0.74845960    -2.06060187
H      1.65424708     0.16436103    -1.54315058
H      2.02520380    -2.54177643    -1.24363341
H      2.74546430    -2.39093418     2.31457853
H      1.23828371    -3.30169622     2.21237096
H      3.03790878    -4.53618662     1.44268499
H      1.51786081     0.09189401     1.69448635
H      0.07000420    -0.83598105     2.05412884
      17
Molecule      11375 -1633.57281033   CC1CN=C(CO)O1
C     -0.26607439     1.49606190    -0.02800621
C      0.13003492     0.03011618     0.01316576
C      1.06498582    -0.43468781    -1.14060696
N      2.30594077    -0.85401441    -0.47721847
C      2.11736456    -0.69639598     0.76911300
C      3.15168798    -1.01270274     1.80718671
O      4.33297114    -1.49366588     1.22358669
O      0.93191188    -0.22143297     1.20730640
H      0.62115162     2.13312683    -0.09983028
H     -0.89815007     1.68718255    -0.90142374
H     -0.82466714     1.77691040     0.86887222
H     -0.75860780    -0.60270234     0.09953765
H      0.64331459    -1.26809678    -1.71183894
H      1.27111751     0.37566674    -1.84959942
H      3.34389579    -0.10180802     2.39526789
H      2.72712406    -1.74960644     2.50681533
H      4.17230213    -1.50378874     0.26848687
      22
Molecule      11376 -2110.93181360   CCC1=CCC(C)C1
C      0.12588981     1.54567453    -0.16054467
C     -0.09401629     0.04315528     0.09118302
C      0.64101648    -0.47975326     1.29094744
C      0.10220674    -0.97464821     2.40825930
C      1.13858800    -1.46006411     3.39072640
C      2.45919510    -0.85600845     2.84042705
C      3.70137808    -1.71204146     3.08114187
C      2.15549192    -0.56253227     1.34801809
H      1.18253876     1.77443961    -0.33115321
H     -0.43200831     1.87825997    -1.04145044
H     -0.20905038     2.13688714     0.69751466
H     -1.16598952    -0.15156179     0.21032089
H      0.22550742    -0.51254352    -0.80224628
H     -0.96486090    -1.06799763     2.58598796
H      0.93896917    -1.15083312     4.42367584
H      1.17855585    -2.56055609     3.40481537
H      2.60286174     0.11186116     3.33710995
H      3.60122463    -2.69178237     2.59932918
H      4.60104884    -1.23412930     2.67820610
H      3.86764020    -1.88317032     4.15035646
H      2.51190252    -1.37791963     0.69851323
H      2.65688201     0.34593635     0.99466461
      20
Molecule      11377 -1924.94616460   CCC1=CCC(O)C1
C      0.03023511     1.46821467     0.27577511
C     -0.04424846    -0.01489627    -0.12959511
C     -1.43763510    -0.57001315    -0.10303794
C     -2.14432163    -1.03117526    -1.14100393
C     -3.53264059    -1.47207374    -0.74190965
C     -3.41581098    -1.60478891     0.79797522
O     -3.11800043    -2.94118991     1.18276169
C     -2.26436642    -0.63881358     1.16978408
H      1.06275482     1.82872028     0.24071350
H     -0.56946693     2.08768701    -0.39861041
H     -0.34258057     1.62384098     1.29304573
H      0.37946704    -0.14186930    -1.13226335
H      0.59115861    -0.59516397     0.55482332
H     -1.78578180    -1.06036986    -2.16503172
H     -4.28376574    -0.72098383    -1.02564542
H     -3.85166113    -2.42185999    -1.18484043
H     -4.34850565    -1.36543782     1.31430082
H     -2.30729641    -3.19290650     0.72514327
H     -1.71182028    -1.01452224     2.03882456
H     -2.64743963     0.35453505     1.44220879
      19
Molecule      11378 -1821.93170013   CCC1=NCC(C)O1
C      0.42917688     0.94678306     0.64269313
C     -0.36960480     0.36151084    -0.53283443
C      0.50176434    -0.30163213    -1.55098930
N      0.62115208     0.02961936    -2.77237443
C      1.58158130    -0.90830094    -3.36709528
C      2.04080764    -1.82232214    -2.19693800
C      3.51209115    -1.70693159    -1.83124343
O      1.22791555    -1.35850817    -1.08595612
H      1.00503115     0.16777743     1.14844505
H      1.12685406     1.71537637     0.29624109
H     -0.24491414     1.40519152     1.37154055
H     -1.08215883    -0.38163746    -0.15442281
H     -0.93959201     1.13838876    -1.04634377
H      1.10322906    -1.47083278    -4.17639811
H      2.42170364    -0.35897560    -3.80879907
H      1.77377548    -2.87071852    -2.36497808
H      3.78278178    -0.66067063    -1.65609412
H      3.73892948    -2.28008666    -0.92796786
H      4.13340902    -2.09022351    -2.64749767
      18
Molecule      11379 -1698.73527612   COC1=NCC(C)N1
C     -0.00497478     1.28632502    -0.14111767
O     -0.08063814    -0.12719498     0.06046957
C     -1.31817578    -0.62407288     0.12527381
N     -2.40831017     0.03359357     0.02003640
C     -3.47456626    -0.96521518     0.17308210
C     -2.78610278    -2.36259076     0.04906034
C     -2.92953369    -2.98117629    -1.34314933
N     -1.39574757    -1.99008790     0.36476185
H      1.05874857     1.52546094    -0.16865460
H     -0.48728645     1.56802575    -1.08109104
H     -0.49826216     1.81775643     0.67686111
H     -3.95478450    -0.84983085     1.15358135
H     -4.25203496    -0.82831877    -0.58665360
H     -3.16369333    -3.06155906     0.80201122
H     -2.60195360    -2.27569050    -2.11432259
H     -2.33528297    -3.89710074    -1.43753316
H     -3.97477608    -3.24128726    -1.54065184
H     -0.65292133    -2.55564266    -0.02376460
      18
Molecule      11380 -1735.28268262   OCC1=CCC(O)C1
O     -0.01715093     1.41522501    -0.04025069
C     -0.03442729    -0.00043643    -0.05430882
C     -1.44371391    -0.49387231    -0.03857600
C     -2.55694529     0.24241363     0.00757006
C     -3.79707890    -0.62011340     0.05406116
C     -3.27034479    -2.00496747    -0.39967738
O     -3.45604373    -2.19999020    -1.79582760
C     -1.76568832    -1.97462552    -0.02958340
H      0.89978755     1.70334612    -0.04271567
H      0.47895380    -0.40067184    -0.94752216
H      0.50386686    -0.41887153     0.81559281
H     -2.57232957     1.32411468     0.04417634
H     -4.21235799    -0.65969102     1.07132155
H     -4.60587549    -0.28432788    -0.60407727
H     -3.80000525    -2.83529731     0.07338348
H     -3.03330786    -1.45738863    -2.24304302
H     -1.18393108    -2.56678908    -0.74548731
H     -1.58476295    -2.40777798     0.96475201
      18
Molecule      11381 -1812.02583566   CCC1CC(=O)C=C1
C      0.01525610     1.60210379     0.09161651
C      0.02283362     0.07198241     0.03284818
C      0.66437211    -0.51116350    -1.24334545
C      0.74237916    -2.05392970    -1.25469793
C      0.06039248    -2.50543432    -2.55648997
O     -0.04382279    -3.64438776    -2.94816000
C     -0.43596472    -1.27824370    -3.22218254
C     -0.10357627    -0.19580684    -2.50998028
H      1.03036784     2.00632412     0.00829813
H     -0.58386933     2.04069125    -0.71281528
H     -0.40443938     1.95349851     1.03888722
H      0.57397360    -0.31937128     0.89652760
H     -1.00168403    -0.31166933     0.12190945
H      1.67114060    -0.07695851    -1.32981928
H      1.76555864    -2.43840056    -1.22188915
H      0.21103607    -2.49921987    -0.40675891
H     -0.97925847    -1.30450686    -4.15828404
H     -0.34263108     0.82510241    -2.78937161
      17
Molecule      11382 -1705.28396494   CCC1NC(=O)C=C1
C      0.06396085     1.57670175     0.01251056
C      0.03401232     0.04748789     0.07500205
C     -1.38859984    -0.53796504     0.00536740
N     -2.06536010    -0.28637454    -1.25210732
C     -2.52701880    -1.43289761    -1.87045666
O     -3.18274552    -1.48789054    -2.88888498
C     -2.03930627    -2.55082556    -1.00549773
C     -1.41256015    -2.04792242     0.05794690
H      1.08789583     1.95153348     0.09851936
H     -0.34006931     1.94487188    -0.93621631
H     -0.52250389     2.02071850     0.82491924
H      0.62250294    -0.37755029    -0.74568782
H      0.49465719    -0.29248941     1.01094271
H     -1.97010857    -0.12946817     0.84917597
H     -2.38370236     0.62098958    -1.54689927
H     -2.21286244    -3.58735741    -1.25686758
H     -0.94587259    -2.59379036     0.86840207
      17
Molecule      11383 -1689.31071141   CCC1OC(=N)C=C1
C     -0.08444229     1.55751406     0.05737387
C      0.03886506     0.03377196    -0.01370837
C      0.74771199    -0.56077392     1.20854485
O      0.01301495    -0.25970985     2.40388734
C     -0.31709625    -1.41104800     3.06366498
N     -0.97389996    -1.35242458     4.14630942
C      0.22259246    -2.54121766     2.28166643
C      0.84811541    -2.06055204     1.20877793
H      0.90194529     2.03296100     0.09488207
H     -0.61069402     1.94725986    -0.81868268
H     -0.63655037     1.85675887     0.95170851
H     -0.95208631    -0.42775617    -0.09340493
H      0.60277853    -0.26233574    -0.90738374
H      1.74246605    -0.09822820     1.30546344
H     -1.13169841    -2.29188732     4.50600982
H      0.10075298    -3.57368576     2.57845606
H      1.35379421    -2.61665303     0.42991337
      16
Molecule      11384 -1641.01570014   CCC1OC(=O)C=C1
C     -0.02153898     1.55823745    -0.05818303
C     -0.00219959     0.03127972     0.04229176
C     -1.40668759    -0.58187112     0.04016320
O     -2.08629509    -0.26591339    -1.18203354
C     -2.48089431    -1.41769978    -1.82206497
O     -3.06444983    -1.40731304    -2.86803741
C     -2.04753036    -2.56021171    -0.97979054
C     -1.43262726    -2.08386594     0.10011550
H      0.99576584     1.95948640    -0.07131151
H     -0.52866185     1.87803453    -0.97184288
H     -0.54688073     2.00438568     0.79338494
H      0.56132235    -0.40127186    -0.79234368
H      0.50080468    -0.28417580     0.96504071
H     -1.99241645    -0.14823261     0.86452226
H     -2.23561182    -3.58505527    -1.26337586
H     -0.99392520    -2.64228345     0.91730164
      16
Molecule      11385 -1617.99677029   COC1CC(=O)C=C1
C     -0.05017645     1.42883248    -0.04003071
O      0.14047105     0.03655045     0.08031562
C      0.67053738    -0.58161380    -1.08063990
C      1.18469568    -1.98700146    -0.73745656
C      0.57813468    -2.91675498    -1.79725448
O      0.85499004    -4.07931800    -1.97130663
C     -0.40765953    -2.10732932    -2.55864980
C     -0.37134086    -0.83284824    -2.15887806
H      0.88845549     1.94478146    -0.29585033
H     -0.80359721     1.69012958    -0.79775050
H     -0.39825128     1.78905358     0.93073135
H      1.47764803     0.05041613    -1.48817786
H      2.27250280    -2.07703042    -0.71391806
H      0.80444236    -2.27194796     0.24838076
H     -1.04191672    -2.53784950    -3.32358185
H     -0.99349821    -0.03385237    -2.54715555
      15
Molecule      11386 -1500.86522530   COC1OC(=N)C=C1
C     -0.02015543     1.38758455    -0.09486822
O     -0.00886242    -0.02998265    -0.00062318
C     -1.27103700    -0.60292241     0.00789920
O     -1.93039834    -0.46967849    -1.26505490
C     -2.16949841    -1.71540909    -1.79648335
N     -2.72578396    -1.94301931    -2.90900283
C     -1.68157620    -2.71768195    -0.83611337
C     -1.16345498    -2.09075970     0.21633898
H      1.01740402     1.71643678    -0.01522751
H     -0.43622500     1.72004261    -1.05238986
H     -0.60434412     1.83451186     0.72292723
H     -1.91539686    -0.09767100     0.74676663
H     -2.95806519    -1.06729644    -3.38038379
H     -1.75731406    -3.77814076    -1.02492728
H     -0.70225439    -2.51538750     1.09670668
      14
Molecule      11387 -1449.31532242   COC1OC(=O)C=C1
C     -0.03065537     1.38211884    -0.11127106
O     -0.01191768    -0.03574447     0.00571186
C     -1.26792369    -0.61443033     0.00563725
O     -1.91877257    -0.48802939    -1.26775151
C     -2.17679191    -1.73376684    -1.78979689
O     -2.71553862    -1.89518895    -2.84524404
C     -1.68180798    -2.73916664    -0.81038331
C     -1.15088829    -2.10140246     0.22643014
H      1.00471384     1.71599522    -0.02730575
H     -0.44044295     1.69505543    -1.07738517
H     -0.62432074     1.83635581     0.69515548
H     -1.92611482    -0.12139517     0.74039482
H     -1.76427699    -3.80061061    -0.99157080
H     -0.67923593    -2.51259045     1.10828885
      16
Molecule      11389 -1623.94305002   OCC1CC(=O)C=C1
O     -0.08455128     1.46654789     0.03001156
C      0.03825022     0.05581843    -0.05118471
C     -1.37004536    -0.53840231     0.03108638
C     -1.39857850    -2.07838385    -0.02173489
C     -2.17279571    -2.52336500     1.23309170
O     -2.44842286    -3.66273832     1.52729828
C     -2.49778302    -1.29287892     1.99134719
C     -2.05925196    -0.21147669     1.33747446
H      0.79634711     1.85153543     0.01618962
H      0.50780645    -0.25361320    -0.99797788
H      0.65183864    -0.34420677     0.77216034
H     -1.94378622    -0.09842972    -0.79518462
H     -1.88328737    -2.47540933    -0.91735978
H     -0.39471829    -2.51653211     0.01369475
H     -3.02248130    -1.31761969     2.93795672
H     -2.15754883     0.81593050     1.66780577
      15
Molecule      11390 -1516.75878513   OCC1NC(=O)C=C1
O     -0.08858118     1.44536058    -0.08750593
C      0.03964429     0.03703012     0.02949001
C     -1.38124249    -0.53150782     0.04192613
N     -2.09128549    -0.25771403    -1.18562144
C     -2.47494599    -1.39508093    -1.86482986
O     -3.02486188    -1.44700908    -2.94417148
C     -2.05519531    -2.52380245    -0.97324133
C     -1.43146487    -2.03885353     0.10080943
H      0.78461081     1.82220170    -0.22852066
H      0.59053383    -0.39458116    -0.81851795
H      0.55619019    -0.24687774     0.95980787
H     -1.90236742    -0.09112027     0.90640092
H     -2.12427733     0.66005141    -1.59619177
H     -2.25385955    -3.55590397    -1.22458485
H     -1.00924280    -2.59614687     0.92742860
      15
Molecule      11391 -1503.35706540   OCC1OC(=N)C=C1
O      0.05325672     1.40064166    -0.09353910
C      0.05675029    -0.00177833     0.04838472
C     -1.36841468    -0.56386100     0.07324245
O     -2.00934462    -0.21488621    -1.16973218
C     -2.42357929    -1.35759057    -1.82107200
N     -3.00968079    -1.38816782    -2.94179826
C     -2.06387694    -2.50482927    -0.97693779
C     -1.46369144    -2.06080862     0.12726573
H     -0.43770605     1.59516356    -0.90032448
H      0.61716747    -0.49955986    -0.75813986
H      0.55545116    -0.22609732     0.99742024
H     -1.92341412    -0.07427206     0.88526819
H     -3.13755243    -0.44473385    -3.31021897
H     -2.28529882    -3.52179937    -1.26438258
H     -1.08090879    -2.64608184     0.95283126
      20
Molecule      11392 -1919.34815263   CC1CC(CO)C=C1
C     -0.03012770     1.59444836    -0.00044700
C      0.02961354     0.06313613     0.02845790
C      0.79011201    -0.56136643    -1.17354842
C      1.55134917    -1.79066984    -0.61478725
C      2.92647686    -1.98762607    -1.24697296
O      3.50012745    -3.16385363    -0.69377831
C      1.58976632    -1.50907816     0.87116265
C      0.77423325    -0.51461810     1.21387187
H      0.97813271     2.02348733    -0.00105097
H     -0.54969437     1.95229668    -0.89588773
H     -0.56195599     1.98862977     0.87225920
H     -1.00625275    -0.31056392     0.04408243
H      0.13027808    -0.81333961    -2.00813797
H      1.51717507     0.17113782    -1.54891508
H      0.98715549    -2.71731143    -0.79778892
H      2.82172655    -2.07223064    -2.34122404
H      3.55122437    -1.10313827    -1.04109052
H      4.38838766    -3.26244742    -1.04814689
H      2.20151443    -2.09571521     1.54629835
H      0.61220706    -0.15596967     2.22576590
      18
Molecule      11393 -1735.20361642   CC1OC(CO)C=C1
C      0.32635931     1.45407295    -0.29645052
C      0.02384496    -0.02114690    -0.03313324
O      0.55950736    -0.83670393    -1.08664910
C      1.42882408    -1.85073658    -0.56011330
C      2.79282004    -1.70558403    -1.24410406
O      2.65783420    -1.75598252    -2.64854009
C      1.43118344    -1.61206623     0.92296990
C      0.64797250    -0.58163077     1.21834059
H      1.40524608     1.63446671    -0.28991323
H     -0.07263468     1.75152242    -1.27035877
H     -0.13854124     2.08344947     0.46982503
H     -1.07074318    -0.15550377    -0.01632210
H      1.01606437    -2.83737913    -0.82539498
H      3.25643820    -0.76250605    -0.91142054
H      3.45307565    -2.53000569    -0.95182303
H      1.95591062    -1.12853038    -2.86171468
H      2.00611900    -2.21306813     1.61619362
H      0.45325417    -0.17271505     2.20204724
      22
Molecule      11394 -2107.69574726   CCC1CC(C)C=C1
C      0.09455763     1.59904723    -0.08841551
C      0.02659445     0.07084314    -0.01264990
C     -1.40151735    -0.49201013     0.07650838
C     -1.46104069    -2.04153947     0.01227969
C     -2.62499120    -2.47850619     0.94028232
C     -2.37038897    -3.79146540     1.68875186
C     -2.78787452    -1.26599799     1.83244140
C     -2.13450596    -0.20179855     1.37095912
H      1.12954832     1.94478356    -0.17407043
H     -0.45460592     1.97641356    -0.95847122
H     -0.33544058     2.06926549     0.80211979
H      0.51324031    -0.35512940    -0.89988288
H      0.60163372    -0.28504426     0.85239867
H     -1.97668758    -0.06245097    -0.76035627
H     -1.56535328    -2.41944319    -1.00883496
H     -0.52183462    -2.44621237     0.41132395
H     -3.54447131    -2.60532527     0.34700164
H     -1.47174683    -3.71719798     2.31122791
H     -3.21138368    -4.04735052     2.34243218
H     -2.22818263    -4.62257689     0.98959103
H     -3.40588540    -1.28437138     2.72498225
H     -2.14401082     0.78103048     1.83019426
      20
Molecule      11395 -1921.33484761   CCC1CC(O)C=C1
C     -0.08698552     1.52078138     0.15028068
C     -0.02381013    -0.00111517    -0.00895292
C      0.67612219    -0.47116788    -1.29553268
C      0.86954330    -2.00804374    -1.37838865
C      0.64921579    -2.40306922    -2.86227711
O     -0.03018648    -3.63939854    -3.04581441
C     -0.07844940    -1.20239006    -3.42191604
C     -0.06874197    -0.17035414    -2.58042225
H      0.91716609     1.95949769     0.15196329
H     -0.65172898     1.99215163    -0.66081458
H     -0.57192397     1.79887516     1.09114209
H      0.50660382    -0.43129636     0.85033748
H     -1.03802048    -0.42143736     0.01624393
H      1.65923355     0.02400635    -1.33479384
H      1.83418511    -2.34130397    -0.98787011
H      0.09330871    -2.50494413    -0.78248703
H      1.60596970    -2.55173954    -3.37952382
H     -0.91657867    -3.53299861    -2.68233999
H     -0.51807272    -1.21719184    -4.41349112
H     -0.50522140     0.80197531    -2.78406427
      20
Molecule      11396 -1922.70532829   CCC1OC(C)C=C1
C     -0.22522007     1.49606618     0.13570327
C     -0.09176917    -0.02749315     0.08005458
C      0.84426322    -0.57896765     1.16224454
O      0.35536969    -0.23398780     2.46345071
C      0.26273487    -1.39064238     3.30237352
C     -1.13173898    -1.47623016     3.92291162
C      0.62558833    -2.53749655     2.39475314
C      0.95496470    -2.08041940     1.19340291
H      0.74343634     1.98336258    -0.02350439
H     -0.91370269     1.86157250    -0.63213003
H     -0.60069121     1.80963721     1.11318683
H     -1.07372652    -0.49999800     0.20167554
H      0.29441292    -0.33848922    -0.89957899
H      1.83923963    -0.11727311     1.02427827
H      1.00103419    -1.29634948     4.11818809
H     -1.89069686    -1.60567482     3.14589146
H     -1.19292782    -2.32007613     4.61850980
H     -1.35256357    -0.55916219     4.47642112
H      0.61349053    -3.57041688     2.72008297
H      1.26579572    -2.66364335     0.33542881
      20
Molecule      11397 -1915.23671059   COC1CC(C)C=C1
C      0.02287859     1.38305454    -0.11805943
O     -0.12526614    -0.00304187     0.07360693
C      0.64660977    -0.52606173     1.14737978
C      0.14562195    -1.94710248     1.47787566
C      1.40490842    -2.79956696     1.78368011
C      1.33560954    -4.23589856     1.25242385
C      2.51283754    -1.96625256     1.17661042
C      2.11121866    -0.74638938     0.82833172
H      1.04590387     1.66367521    -0.41185739
H     -0.65824278     1.67376904    -0.92210170
H     -0.23854997     1.95057167     0.78977219
H      0.54134360     0.15431178     2.01152871
H     -0.58931187    -1.96014289     2.28612622
H     -0.34657157    -2.32493345     0.57548847
H      1.55806498    -2.85245031     2.87228770
H      1.19809042    -4.24226568     0.16574263
H      2.25346978    -4.78892163     1.47981057
H      0.49870814    -4.78116130     1.70143844
H      3.52496598    -2.34618643     1.07328662
H      2.74044815     0.02746321     0.40323172
      18
Molecule      11398 -1729.11928461   COC1CC(O)C=C1
C     -0.54961146     0.75140369     0.09787192
O      0.15757223    -0.45696054    -0.07216848
C      0.98715740    -0.49511256    -1.24073767
C      1.72889763    -1.84037237    -1.22832108
C      0.79195856    -2.79978265    -1.99581336
O     -0.12549883    -3.48784911    -1.14978698
C      0.06293253    -1.84921989    -2.92978970
C      0.16366065    -0.58612494    -2.51676382
H      0.13029115     1.61756090     0.10887413
H     -1.30147490     0.91187293    -0.68819687
H     -1.06011318     0.69397743     1.06240431
H      1.66293072     0.37274923    -1.22289127
H      2.67785559    -1.73613710    -1.76295010
H      1.93245788    -2.18693833    -0.21346541
H      1.33965907    -3.58650778    -2.52243729
H     -0.56733627    -2.80688639    -0.62594517
H     -0.52529914    -2.20105417    -3.77001983
H     -0.31810115     0.27032002    -2.97468811
      18
Molecule      11399 -1734.61438503   COC1OC(C)C=C1
C     -0.36492281     1.24603500     0.23894135
O     -0.18395747    -0.15815873     0.22439076
C      0.82853029    -0.59881555     1.09426281
O      0.48908969    -0.42646936     2.46032616
C      0.18494480    -1.69180332     3.06401168
C     -1.29447910    -1.78037372     3.44403417
C      0.61492789    -2.70138969     2.03269154
C      0.99728243    -2.08458720     0.92253294
H      0.56339393     1.77303565    -0.03099157
H     -1.13225913     1.47857651    -0.50282590
H     -0.69313049     1.59812611     1.22424951
H      1.73970844    -0.00557353     0.90764692
H      0.79635856    -1.76985085     3.97511395
H     -1.91797604    -1.69299468     2.55013836
H     -1.51168684    -2.73476796     3.93568888
H     -1.55364613    -0.97236680     4.13387990
H      0.57710699    -3.76939343     2.20721556
H      1.32893929    -2.52805283    -0.00621011
      18
Molecule      11400 -1732.99290056   OCC1CC(O)C=C1
O      0.01851691     1.39533882     0.07996723
C      0.02822186    -0.02335243     0.02283194
C     -1.42121187    -0.50376391     0.03362447
C     -1.56783768    -2.04189232    -0.07386319
C     -2.71963653    -2.43961132     0.89071250
O     -2.48897678    -3.64704015     1.60738862
C     -2.86605868    -1.21646908     1.76627846
C     -2.16309907    -0.18113182     1.31186316
H      0.92832823     1.70424416     0.11424782
H      0.52907429    -0.38377798    -0.89034270
H      0.56151847    -0.45559028     0.88566374
H     -1.92139171    -0.00854451    -0.81071024
H     -1.73425749    -2.38741198    -1.09669597
H     -0.65211246    -2.53032278     0.28362370
H     -3.64655918    -2.63785584     0.33763431
H     -1.74659786    -3.48742513     2.20117490
H     -3.50338428    -1.22310279     2.64404121
H     -2.12169285     0.80725730     1.75457281
      20
Molecule      11401 -1923.00339529   CC1=CCC(CO)C1
C     -0.13454891     1.50896152     0.03890877
C      0.00119805     0.02006203    -0.01734875
C     -0.04169025    -0.76141788    -1.09824389
C      0.08663938    -2.22698961    -0.77040432
C      0.51977651    -2.22846675     0.72335307
C      2.01575823    -2.50072052     0.86576498
O      2.28540255    -3.80746503     0.37784242
C      0.17501843    -0.80630904     1.24162497
H      0.74923019     1.97324035     0.49577552
H     -0.26898809     1.94150173    -0.95641413
H     -0.99218509     1.80636366     0.65669754
H     -0.18399700    -0.39901212    -2.11174353
H     -0.87019477    -2.74787290    -0.91386543
H      0.81442409    -2.75628843    -1.39475933
H     -0.00790544    -3.00313662     1.28702736
H      2.57862991    -1.73926671     0.30072916
H      2.30540083    -2.40837642     1.92500908
H      3.23751288    -3.93985660     0.38074129
H      0.95793034    -0.40268106     1.89927065
H     -0.74735844    -0.79967831     1.83937035
      17
Molecule      11402 -1634.36974736   CC1=NCC(CO)O1
C      0.11937708     1.34319382     0.28300424
C     -0.03772585    -0.11846165     0.03951738
N      0.14630941    -0.72791591    -1.05851922
C     -0.13943037    -2.14738957    -0.80823878
C     -0.46795911    -2.23347557     0.70359476
C      0.54919064    -3.00563957     1.53262577
O      0.28449693    -2.92137164     2.91638328
O     -0.43014979    -0.84357651     1.13144422
H      0.87243184     1.52118689     1.05719770
H      0.41917110     1.83818310    -0.63981727
H     -0.82257155     1.77022350     0.64121949
H     -0.97020704    -2.47863072    -1.43975618
H      0.73215291    -2.75830371    -1.07360632
H     -1.47513738    -2.60470725     0.91415299
H      0.50691524    -4.06654118     1.26188179
H      1.55956463    -2.63849092     1.28484521
H      0.22026433    -1.98202814     3.12405519
      22
Molecule      11403 -2111.47398178   CCC1CC=C(C)C1
C     -0.37725286     1.75979671     0.34479814
C     -0.00797492     0.27556432     0.25855395
C     -1.15776167    -0.62258377    -0.20602554
C     -1.66592719    -0.34822491    -1.65036287
C     -2.06083415    -1.71681899    -2.14587058
C     -1.60975297    -2.69938698    -1.36306915
C     -1.76758481    -4.17265507    -1.56941922
C     -0.82624328    -2.13802531    -0.19405786
H      0.46859174     2.36002946     0.69455201
H     -0.68270519     2.15470953    -0.62984429
H     -1.20870051     1.91964008     1.04077950
H      0.84283169     0.14700827    -0.42497395
H      0.33908867    -0.06802849     1.24198281
H     -2.00759598    -0.46844538     0.47218013
H     -2.49088925     0.37317580    -1.67448225
H     -0.86907717     0.08030786    -2.27860627
H     -2.61736575    -1.86912571    -3.06550652
H     -2.34306948    -4.39633552    -2.47210587
H     -0.79149562    -4.66776590    -1.65771237
H     -2.27467685    -4.64222319    -0.71651098
H      0.25131192    -2.31552389    -0.33828673
H     -1.08444097    -2.61426547     0.76024462
      19
Molecule      11404 -1822.52595160   CCC1CN=C(C)O1
C     -0.14101990     1.52664887    -0.08074877
C     -0.10133442    -0.00181924    -0.14100850
C      0.83644891    -0.54737295    -1.21202081
C      0.83283804    -2.09408785    -1.35618800
N      0.33720275    -2.35698898    -2.71316700
C      0.13662467    -1.22259500    -3.24894080
C     -0.36836897    -0.97233479    -4.62905044
O      0.39956765    -0.09846284    -2.52380893
H      0.84821309     1.93890130     0.14749904
H     -0.46325316     1.94258110    -1.03908295
H     -0.83327408     1.87247597     0.69256861
H      0.22344583    -0.41107629     0.82462069
H     -1.10641616    -0.40192189    -0.32645987
H      1.84627586    -0.14736748    -1.06447412
H      1.82969530    -2.53035022    -1.23061848
H      0.17670060    -2.56926798    -0.61687866
H     -0.54257292    -1.92181544    -5.13385295
H     -1.29913544    -0.39741057    -4.59401146
H      0.35708337    -0.38078512    -5.19634998
      20
Molecule      11405 -1919.23520093   COC1CC=C(C)C1
C      0.11386392     1.32403655     0.13419410
O     -0.19565749    -0.01816084    -0.15633753
C      0.57900640    -0.56858217    -1.20177862
C      2.06822067    -0.84537596    -0.84244999
C      2.33526971    -2.16470698    -1.52146743
C      1.21978281    -2.76897267    -1.93847848
C      1.10507386    -4.10047025    -2.60961840
C     -0.00106953    -1.93940807    -1.60450696
H      1.14173704     1.44583720     0.50782513
H     -0.00704470     1.96982355    -0.75068389
H     -0.58001628     1.65728996     0.91015612
H      0.54800155     0.11025644    -2.06988892
H      2.74194243    -0.04598466    -1.17141248
H      2.17655035    -0.92419285     0.24913311
H      3.33315824    -2.58041807    -1.62012653
H      2.08437144    -4.56352637    -2.75942443
H      0.48918555    -4.79046593    -2.01814323
H      0.61541062    -4.01181413    -3.58802310
H     -0.55190548    -2.36576586    -0.75455510
H     -0.71375676    -1.86566850    -2.43405934
      17
Molecule      11406 -1634.52599721   COC1CN=C(C)O1
C     -0.10634519     1.42288088     0.06225015
O     -0.03760728     0.00635474     0.03820493
C      0.73897286    -0.54221608     1.04871157
C      0.71320099    -2.07895297     0.93971554
N      2.03917347    -2.45148570     0.43723413
C      2.72931057    -1.38594936     0.43042858
C      4.15284967    -1.24656056     0.01575708
O      2.13589528    -0.22631413     0.85971400
H      0.87652393     1.87503152    -0.11275834
H     -0.79023229     1.72098788    -0.73475861
H     -0.49670857     1.78530612     1.02494682
H      0.45656081    -0.12755905     2.02559575
H      0.53009212    -2.55914457     1.90691533
H     -0.07444991    -2.39069737     0.24838577
H      4.54498548    -2.21859297    -0.28131877
H      4.23717698    -0.54407401    -0.81939650
H      4.75003486    -0.84473968     0.84047886
      16
Molecule      11407 -1519.55433981   COC1CN=C(N)O1
C      0.06536326     1.42467613     0.04363398
O      0.02510752     0.00791894     0.00190304
C      0.55583877    -0.54260225    -1.15511252
C      0.50223453    -2.08313188    -1.06878556
N     -0.57926711    -2.48227922    -1.96866585
C     -0.91557800    -1.42319910    -2.59041201
N     -1.82861102    -1.31612800    -3.60451070
O     -0.27718757    -0.24840997    -2.30010078
H      1.09423645     1.79691262    -0.07152249
H     -0.55911337     1.86783666    -0.74086154
H     -0.31506636     1.72494768     1.02190967
H      1.54070993    -0.11012711    -1.37551401
H      1.45278540    -2.53659729    -1.37469975
H      0.29958071    -2.38408119    -0.03664865
H     -2.45237570    -2.10552605    -3.67183414
H     -2.27739651    -0.41661293    -3.68396865
      18
Molecule      11408 -1751.06266323   CCC1CC(=O)CO1
C     -0.27057145     1.41845895    -0.16139903
C     -0.13161968    -0.10295866    -0.23685607
C      1.04239290    -0.55057123    -1.11498238
C      1.12962628    -2.07223300    -1.28929413
C      0.36738897    -2.31951416    -2.59118429
O     -0.03832998    -3.36731228    -3.01666393
C      0.20922458    -0.94957144    -3.25576515
O      0.92738895    -0.03183843    -2.45791822
H      0.61830724     1.87286556     0.29038085
H     -0.38794715     1.84304445    -1.16165221
H     -1.13642714     1.70707081     0.44133653
H      0.01579832    -0.52245277     0.76660938
H     -1.06041074    -0.54796052    -0.61966152
H      1.97074370    -0.12595705    -0.71965587
H      2.16510513    -2.39960778    -1.43792394
H      0.70664287    -2.65616951    -0.46938360
H      0.61879295    -0.95258509    -4.27142339
H     -0.86295372    -0.70604254    -3.32606379
      19
Molecule      11409 -1821.75348745   CCC1CCC(=N)O1
C      0.07684861     1.37686391     0.36496069
C     -0.10609401    -0.12514414     0.13490311
C     -1.54108339    -0.50899892    -0.22796734
C     -1.78077260    -2.02670008    -0.35562316
C     -2.25385809    -2.41450132     1.05188731
C     -2.87549312    -1.13615599     1.57156128
N     -3.66585457    -1.04294369     2.55175249
O     -2.45200489    -0.08121273     0.81221079
H      1.11143170     1.61100589     0.63182180
H     -0.17329800     1.94698305    -0.53678945
H     -0.57286710     1.72650630     1.17130705
H      0.54545148    -0.46407391    -0.68066328
H      0.19872750    -0.68271761     1.02997652
H     -1.84270847     0.02983880    -1.13260346
H     -2.56841260    -2.22127334    -1.08926801
H     -0.88319165    -2.55897243    -0.67782398
H     -2.97080613    -3.23521016     1.07947642
H     -1.41557289    -2.69147533     1.70044610
H     -3.92927733    -0.06780354     2.70518558
      20
Molecule      11410 -1941.59085327   CCC1CCC(=O)C1
C      0.01973295     1.58957925    -0.08445185
C     -0.00368778     0.05781767    -0.06357053
C     -1.40015120    -0.54242509     0.11386649
C     -1.42845005    -2.08850570     0.03211088
C     -2.77860455    -2.48641974     0.64312263
C     -3.07914921    -1.39174979     1.67486774
O     -3.95101342    -1.42372303     2.50388715
C     -2.07802747    -0.24960642     1.46509327
H      1.03541799     1.96682479    -0.23763516
H     -0.60626797     1.98307424    -0.89322942
H     -0.35114527     2.01089146     0.85563930
H      0.42829418    -0.32412033    -0.99786848
H      0.64441289    -0.31023753     0.74396942
H     -2.04898462    -0.15175585    -0.68405662
H     -1.28948332    -2.45254478    -0.98938365
H     -0.60793956    -2.49771509     0.63561928
H     -3.58064131    -2.45425760    -0.10645517
H     -2.81334945    -3.47731382     1.10218082
H     -1.34454954    -0.30567589     2.28325216
H     -2.57262166     0.72074615     1.54717148
      19
Molecule      11411 -1837.16198246   CCC1CCC(=O)N1
C      0.06424428     1.56950097    -0.01753586
C      0.01758761     0.03879352    -0.04380011
C     -1.39277801    -0.54509463     0.05898357
C     -1.43546248    -2.09132875    -0.01259538
C     -2.64254052    -2.48642512     0.85071317
C     -2.81469409    -1.31406720     1.82248676
O     -3.51424487    -1.27033295     2.80999838
N     -2.02981554    -0.29446078     1.34606179
H      1.08817256     1.93312449    -0.14389557
H     -0.54338705     1.99988847    -0.82130940
H     -0.30502924     1.97074808     0.93269765
H      0.46185058    -0.32327379    -0.97975005
H      0.62410012    -0.36999789     0.77368707
H     -2.00346677    -0.11986568    -0.75547190
H     -1.49501474    -2.44636941    -1.04366081
H     -0.51399029    -2.49153150     0.42399580
H     -3.56373968    -2.56623745     0.26171801
H     -2.52403312    -3.42475787     1.39517735
H     -2.12737416     0.62770541     1.74096462
      18
Molecule      11412 -1771.53704219   CCC1CCC(=O)O1
C     -0.30345566     1.41086762    -0.08734439
C     -0.04618887    -0.09697282    -0.14011778
C      0.96600601    -0.50020046    -1.21204331
C      1.16340073    -2.02587397    -1.35823712
C      0.20428005    -2.38911187    -2.49469568
C      0.04146190    -1.08391604    -3.26732248
O     -0.42075140    -0.91755161    -4.35798009
O      0.51248789    -0.05477252    -2.51124976
H      0.61759510     1.95948593     0.13893756
H     -0.68069403     1.77333689    -1.04683051
H     -1.03724008     1.65660419     0.68557447
H      0.33614711    -0.45019366     0.82603802
H     -0.98731869    -0.63387143    -0.31804681
H      1.91409203     0.01658986    -1.03206614
H      2.19549560    -2.24584982    -1.64482575
H      0.95675113    -2.55283341    -0.42435406
H      0.55842807    -3.17638435    -3.16126792
H     -0.78428627    -2.69092937    -2.13202771
      19
Molecule      11413 -1835.33028232   CCC1CNC(=O)C1
C     -0.00842720     1.55556839     0.07795219
C     -0.05105453     0.02800264    -0.03393496
C      0.72521697    -0.52667415    -1.23000749
C      2.24967276    -0.24248902    -1.19141119
N      2.79877983    -1.34220348    -1.96244049
C      1.98238654    -2.43887297    -2.06687616
O      2.27459807    -3.49669395    -2.57898325
C      0.65991285    -2.05578888    -1.39500539
H      1.01430012     1.92329370     0.21382212
H     -0.41404521     2.02951286    -0.82284109
H     -0.59807362     1.90437130     0.93094518
H      0.34373759    -0.42191768     0.88720428
H     -1.09456176    -0.30166079    -0.10972677
H      0.33250937    -0.06892936    -2.14712065
H      2.50635951     0.72400893    -1.63588724
H      2.62220921    -0.24281855    -0.15475270
H      3.77157841    -1.41322044    -2.21578004
H      0.61997661    -2.56375659    -0.42257145
H     -0.18963419    -2.40959633    -1.98177819
      18
Molecule      11414 -1722.74880848   CCC1CNC(=O)N1
C      0.05389064     1.51673804     0.10904939
C     -0.02752474    -0.01072154     0.04603738
C     -1.46046545    -0.54653578    -0.10798440
C     -1.52597159    -2.09625545    -0.07953425
N     -1.77125712    -2.35544161     1.33066755
C     -2.40100312    -1.27074366     1.93142636
O     -2.90046646    -1.23981597     3.03349730
N     -2.34092334    -0.23065300     1.01252306
H      1.09308966     1.85164662     0.17345318
H     -0.38940767     1.97646241    -0.78172288
H     -0.46680352     1.91536762     0.98640359
H      0.55921656    -0.37087579    -0.80878084
H      0.41920337    -0.45135777     0.94548723
H     -1.88582542    -0.16383896    -1.04319665
H     -2.34062923    -2.46255862    -0.72009722
H     -0.58899602    -2.54697375    -0.42049958
H     -2.04351947    -3.27062384     1.65166903
H     -2.41755050     0.70609561     1.37430363
      17
Molecule      11415 -1659.06538251   CCC1CNC(=O)O1
C     -0.03102770     1.58119974    -0.00699153
C      0.01368596     0.05251568    -0.06906099
C     -1.35062257    -0.59422202     0.10942093
C     -1.35993991    -2.13646321     0.05070481
N     -2.38105623    -2.42456408     1.03841834
C     -2.51306998    -1.38356089     1.93604103
O     -3.08550185    -1.38401193     2.98934481
O     -1.87614115    -0.29052089     1.41724477
H      0.96946516     2.00589308    -0.12788741
H     -0.66689321     1.99093164    -0.79930843
H     -0.43189198     1.91667635     0.95291171
H      0.41702550    -0.27715273    -1.03563069
H      0.68497649    -0.33927195     0.70468562
H     -2.05939493    -0.19058215    -0.62657009
H     -1.62748049    -2.50450486    -0.94370362
H     -0.37826863    -2.55149048     0.32335002
H     -2.53602768    -3.35375572     1.39429603
      19
Molecule      11416 -1819.01440861   CCC1COC(=N)C1
C     -0.06771548     1.58786180     0.06406613
C     -0.00769694     0.05669455     0.08935997
C     -1.37442933    -0.61621806    -0.04848983
C     -2.08128636    -0.36869935    -1.39290021
O     -2.97824787    -1.47522178    -1.57327999
C     -2.58668952    -2.53781344    -0.80319103
N     -3.17574185    -3.65350329    -0.77021186
C     -1.35647689    -2.15266017    -0.01259188
H      0.92787892     2.02228050     0.19374717
H     -0.46814331     1.96209324    -0.88425631
H     -0.70558920     1.97209022     0.86765750
H      0.64826277    -0.30216945    -0.71546934
H      0.45405082    -0.27359216     1.02774168
H     -2.03364391    -0.25584267     0.75220751
H     -2.67339828     0.54843634    -1.42609900
H     -1.36112637    -0.35083033    -2.22338787
H     -3.97195490    -3.65440789    -1.41066166
H     -0.46712217    -2.54131377    -0.52579667
H     -1.37645818    -2.58748121     0.98701825
      17
Molecule      11417 -1638.48620947   CCC1COC(=N)O1
C      0.18936979     1.48964718    -0.06758600
C      0.17313893    -0.03815154     0.01300901
C      0.59516892    -0.56996441     1.38120795
C      0.73484522    -2.09918652     1.45014350
O      2.13590171    -2.31040347     1.25955781
C      2.80104418    -1.14543299     1.51548600
N      4.04612638    -0.98292658     1.57214821
O      1.92517661    -0.13234364     1.70994051
H      1.18744239     1.87684794     0.15163739
H     -0.09992533     1.83085345    -1.06541061
H     -0.50863192     1.93091135     0.65256322
H     -0.83458802    -0.42029443    -0.19605833
H      0.83691625    -0.46742052    -0.74830072
H     -0.06762126    -0.18372233     2.16146048
H      0.43432240    -2.50490672     2.42264561
H      0.19110169    -2.61792173     0.65727076
H      4.51913766    -1.87338122     1.43831295
      18
Molecule      11418 -1768.64171350   CCC1COC(=O)C1
C      0.01072348     1.59356665     0.01712600
C      0.07096029     0.06325247    -0.03921940
C      0.69057541    -0.57390998     1.20632566
C     -0.10430486    -0.33996822     2.50627537
O      0.21615266    -1.43793991     3.37415900
C      0.70667808    -2.49316543     2.66326330
O      1.00466332    -3.52870694     3.18133782
C      0.78006518    -2.10443989     1.19073521
H      1.01006552     2.02441007     0.14308024
H     -0.41416197     2.00350299    -0.90369703
H     -0.60906769     1.94486851     0.84902103
H     -0.93972074    -0.34311715    -0.18126273
H      0.64957983    -0.24606896    -0.91796891
H      1.70044160    -0.16792926     1.34945871
H      0.15754796     0.58257704     3.02785973
H     -1.18674255    -0.34200031     2.31930980
H     -0.08286790    -2.55165386     0.68021366
H      1.68151580    -2.51295180     0.73239431
      17
Molecule      11419 -1657.13328085   CCC1COC(=O)N1
C      0.04604606     1.54979446     0.06446414
C     -0.01027064     0.02023751     0.04026137
C     -1.43379533    -0.54376334    -0.08142176
C     -1.49201953    -2.08661208    -0.00030178
O     -1.81831949    -2.38315896     1.36222015
C     -2.34646131    -1.26861080     1.95792859
O     -2.77368270    -1.25299541     3.07791913
N     -2.29884838    -0.23509611     1.04677211
H      1.07990267     1.90272479     0.11359786
H     -0.41063162     1.97906585    -0.83442767
H     -0.47574622     1.96154057     0.93517260
H      0.57138941    -0.35352718    -0.81213601
H      0.45580949    -0.39027440     0.94481634
H     -1.88411311    -0.19196293    -1.01713802
H     -2.27273116    -2.49691091    -0.65012344
H     -0.53798069    -2.56138138    -0.24069485
H     -2.41387233     0.70007717     1.40084409
      16
Molecule      11420 -1592.07811918   CCC1COC(=O)O1
C      0.00071854     1.56909788     0.00662370
C      0.00081622     0.03978525    -0.05628593
C     -1.38650690    -0.56702454     0.08136231
C     -1.43316809    -2.10448677     0.04880853
O     -2.35817679    -2.44164652     1.08352114
C     -2.56204765    -1.36382506     1.88610849
O     -3.19552185    -1.37964413     2.89172362
O     -1.94103906    -0.27063536     1.37603659
H      1.01663320     1.96197177    -0.08850744
H     -0.60170041     1.99853974    -0.80108850
H     -0.41279234     1.91738047     0.95664702
H      0.41991128    -0.30121402    -1.01217010
H      0.63767948    -0.37484937     0.73452484
H     -2.06405835    -0.13894524    -0.66886576
H     -1.79799171    -2.50679988    -0.89804263
H     -0.45835296    -2.55007153     0.27958277
      17
Molecule      11421 -1633.76922080   CCC1OCC(=N)O1
C     -0.29665294     1.35929880    -0.00058190
C      0.06369105    -0.11982322    -0.15910036
C      1.01587834    -0.37387837    -1.32170031
O      1.37626182    -1.73385516    -1.44412998
C      0.58167072    -2.30671292    -2.46919219
C      0.09182042    -1.12136980    -3.27147344
N     -0.49868914    -1.16825664    -4.38279959
O      0.40941860     0.00126644    -2.56704297
H      0.59773661     1.96846316     0.17142991
H     -0.79250384     1.73883719    -0.89805053
H     -0.96802266     1.50811201     0.84935511
H      0.55302771    -0.49882486     0.74516151
H     -0.83900746    -0.72360918    -0.31210302
H      1.93521035     0.21491500    -1.21409338
H      1.19331239    -2.98018570    -3.07402396
H     -0.26772114    -2.87493876    -2.06487506
H     -0.73967657    -0.23186942    -4.70996652
      16
Molecule      11422 -1583.79562170   CCC1OCC(=O)O1
C     -0.08745277     1.51854632     0.04342847
C     -0.04341544    -0.01042929    -0.00669776
C      0.65691563    -0.53865088    -1.24033368
O      0.71127467    -1.94972581    -1.21397656
C      0.61678367    -2.39207399    -2.55211844
C     -0.07170763    -1.24472706    -3.28272040
O     -0.53867619    -1.21890182    -4.38089779
O     -0.06608358    -0.18597824    -2.43128153
H      0.92075815     1.94678003     0.04293403
H     -0.62538393     1.92276060    -0.81821332
H     -0.59266706     1.85904529     0.95100298
H      0.49065508    -0.41354490     0.86106863
H     -1.05282029    -0.43496323     0.00869524
H      1.67035884    -0.11482441    -1.34220829
H      1.60205522    -2.58004603    -3.00614681
H      0.02496429    -3.30851320    -2.60364915
      19
Molecule      11423 -1809.11921180   CCN1CCC(=O)C1
C      0.29109013     1.30098710     0.30161335
C     -0.10290822    -0.17471193     0.25621397
N     -1.50259228    -0.36015241    -0.14470715
C     -1.82385030    -1.74088551    -0.56229744
C     -2.22933532    -2.50667085     0.71042337
C     -2.82447948    -1.40355746     1.58999303
O     -3.46604181    -1.54191403     2.59750589
C     -2.45923655    -0.06257195     0.92366271
H      1.35337124     1.40329073     0.54482183
H      0.10322452     1.77319908    -0.66667191
H     -0.27362357     1.85254689     1.05992416
H      0.51635924    -0.68132107    -0.49171681
H      0.13155650    -0.64788926     1.22931882
H     -2.66864400    -1.70769572    -1.26232444
H     -0.97749564    -2.18315391    -1.09109684
H     -2.94378389    -3.31940855     0.56205986
H     -1.35699928    -2.92459616     1.22734555
H     -2.07000607     0.64511734     1.65854405
H     -3.38377539     0.37262174     0.51661623
      16
Molecule      11424 -1564.99983058   COC1CC(=O)CO1
C     -0.37271784     1.19940127    -0.23537726
O     -0.21154154    -0.20584858    -0.34163841
C      0.94341924    -0.58899033    -1.03255669
C      0.98714524    -2.11289717    -1.04197569
C      0.22999257    -2.45674920    -2.32448052
O     -0.21768112    -3.52188261    -2.65086659
C      0.14774185    -1.15524006    -3.12833028
O      0.90696910    -0.19920968    -2.40344503
H      0.47063846     1.65482301     0.30486727
H     -0.45258871     1.67054447    -1.22151571
H     -1.29157208     1.37232230     0.32800210
H      1.82941480    -0.09647574    -0.61121755
H      2.01778484    -2.47175687    -1.13360507
H      0.52905446    -2.56743483    -0.16376185
H      0.57671598    -1.27602851    -4.12750121
H     -0.90477811    -0.85822400    -3.23498768
      17
Molecule      11425 -1634.63455635   COC1CCC(=N)O1
C      0.08776849     1.14957723     0.43837000
O     -0.13573021    -0.23836097     0.24658588
C     -1.42094231    -0.55206156    -0.18415898
C     -1.52206770    -2.06744121    -0.36676655
C     -1.93222972    -2.53178743     1.03744253
C     -2.68420026    -1.33811669     1.58525603
N     -3.46405333    -1.33670386     2.57551712
O     -2.40081620    -0.23229118     0.81716396
H      1.13700233     1.26607229     0.71578773
H     -0.10430168     1.71275132    -0.48694489
H     -0.54777485     1.55222459     1.23486205
H     -1.69187227     0.04356002    -1.06618353
H     -2.30264988    -2.29460366    -1.09798925
H     -0.57739150    -2.48120000    -0.71970525
H     -2.55355840    -3.42700150     1.05957716
H     -1.05418474    -2.71584351     1.66421278
H     -3.82988891    -0.39751779     2.74223876
      18
Molecule      11426 -1748.84378975   COC1CCC(=O)C1
C     -0.05078913     1.40278852     0.09033078
O     -0.04632707     0.02661689    -0.21769474
C     -1.28966334    -0.60991721    -0.03323015
C     -1.22256084    -2.02498323    -0.63455477
C     -2.37414711    -2.78562173     0.03483903
C     -2.54114206    -2.12457452     1.40938494
O     -3.22517406    -2.53528449     2.30950803
C     -1.69471719    -0.84697845     1.43478322
H      0.94214679     1.79015120    -0.14985289
H     -0.79854829     1.94933859    -0.50566174
H     -0.25373661     1.59198363     1.15467904
H     -2.08052401    -0.02897073    -0.53905680
H     -1.27389260    -2.01169069    -1.72510184
H     -0.25653986    -2.45922414    -0.35388604
H     -3.31959974    -2.64922668    -0.50683035
H     -2.22129884    -3.86272895     0.13465570
H     -0.78977465    -1.05470308     2.02233708
H     -2.22963270    -0.03109868     1.92491792
      16
Molecule      11427 -1584.22044561   COC1CCC(=O)O1
C      0.04700578     1.19201044     0.39346399
O     -0.12300322    -0.20980309     0.23636532
C     -1.39554839    -0.58499850    -0.17414095
C     -1.43589254    -2.11001253    -0.32168180
C     -1.85961537    -2.56245189     1.07791257
C     -2.61935590    -1.36118341     1.63027080
O     -3.33337401    -1.30020125     2.58546053
O     -2.37479360    -0.27424712     0.83244440
H      1.09378087     1.35480662     0.65585736
H     -0.17673421     1.72339979    -0.54303612
H     -0.59594169     1.58677923     1.18743111
H     -1.70179393    -0.02569897    -1.06772932
H     -2.18706672    -2.38574208    -1.06642496
H     -0.46612209    -2.48847447    -0.64469899
H     -2.49284751    -3.44980244     1.10597115
H     -0.99917693    -2.74507277     1.72914305
      17
Molecule      11428 -1642.21110568   COC1CNC(=O)C1
C      0.28220595     1.03583686    -0.31197121
O     -0.08171106    -0.27059403     0.07038518
C     -1.47609257    -0.47401813     0.19980056
C     -2.16090238    -0.70596583    -1.17693097
N     -2.11185685    -2.14540812    -1.32384479
C     -1.87676167    -2.84642132    -0.17089406
O     -1.85492417    -4.05150977    -0.06037545
C     -1.67976918    -1.80306856     0.93324710
H      1.37379618     1.07210407    -0.33117249
H     -0.09139837     1.30633552    -1.31119639
H     -0.08729453     1.78450530     0.40629370
H     -1.92950948     0.37933109     0.72246410
H     -3.19225617    -0.32424155    -1.17242602
H     -1.61762218    -0.19720977    -1.97943189
H     -2.34361891    -2.62979216    -2.17586898
H     -0.82628074    -2.05062260     1.56492942
H     -2.57808272    -1.78785301     1.55886100
      15
Molecule      11429 -1470.60985625   COC1CNC(=O)O1
C      0.12923531     1.34351772    -0.07797333
O      0.13127110    -0.07687670    -0.02679862
C      0.64897753    -0.59700273     1.14969170
C      0.57781112    -2.13456262     1.07620319
N      1.94352890    -2.44345436     0.72182559
C      2.80024578    -1.39964195     0.95563921
O      3.99653439    -1.38407148     0.89928912
O      2.04051164    -0.29970248     1.29189792
H      1.14758040     1.74505395    -0.05291697
H     -0.35108139     1.62258431    -1.01719051
H     -0.44328085     1.76749817     0.76008959
H      0.14624163    -0.16497796     2.02484667
H      0.27824830    -2.56856926     2.03861419
H     -0.13815866    -2.43238530     0.30657307
H      2.31414538    -3.37590847     0.66515168
      17
Molecule      11430 -1625.72768695   COC1COC(=N)C1
C     -0.41737576     0.98771244    -0.08492622
O      0.15015141    -0.29635273     0.04477533
C      0.95008244    -0.46463276     1.19819733
C      0.11162359    -0.73430557     2.46277662
O     -0.12820589    -2.14657535     2.47964851
C      0.77677549    -2.79936842     1.68509096
N      0.82148076    -4.04939412     1.52512868
C      1.70527180    -1.78609196     1.05264712
H      0.35741575     1.76987209    -0.11080797
H     -0.96651266     1.00124396    -1.02891347
H     -1.11889578     1.22597348     0.72847805
H      1.61206732     0.40254777     1.33171786
H      0.65515014    -0.44445217     3.37139258
H     -0.85507376    -0.22564165     2.45270750
H      0.09331472    -4.50668753     2.07663459
H      1.92487277    -2.02804991     0.01356987
H      2.64717335    -1.75962063     1.61046585
      15
Molecule      11431 -1450.44985954   COC1COC(=N)O1
C     -0.16683249     1.36792942    -0.17511332
O     -0.16323173    -0.05454234    -0.16523321
C      0.71130159    -0.62307618    -1.07620135
C      0.61113583    -2.14691668    -0.97563856
O     -0.24292333    -2.49973744    -2.06396653
C     -0.35734577    -1.44026579    -2.91354952
N     -0.97287900    -1.40372982    -4.00684650
O      0.32329021    -0.36890631    -2.42612126
H      0.83826327     1.76522455     0.02795115
H     -0.51795800     1.75782058    -1.13607293
H     -0.84498817     1.68466552     0.61864929
H      1.72489609    -0.21751287    -0.96226192
H      1.58367192    -2.63474278    -1.09600950
H      0.14768126    -2.45099731    -0.03637013
H     -1.37943259    -2.31377837    -4.21003738
      16
Molecule      11432 -1575.40205504   COC1COC(=O)C1
C      0.05269164     1.19685202     0.27020951
O     -0.11300192    -0.14841182    -0.12125941
C      0.59948215    -0.50714099    -1.28783695
C      2.08886197    -0.79743262    -1.00259711
O      2.16193993    -2.17808395    -0.62819760
C      1.04839276    -2.85604180    -1.03059904
O      0.91318125    -4.02919335    -0.85045044
C      0.10245788    -1.88157470    -1.72385583
H      1.09173680     1.43434437     0.54207892
H     -0.26235061     1.88893220    -0.52601930
H     -0.57809422     1.35405499     1.14762737
H      0.48350814     0.26705178    -2.05896119
H      2.70907280    -0.63208880    -1.89196120
H      2.48640348    -0.20202892    -0.17809817
H     -0.93278300    -2.06533350    -1.43780324
H      0.19588808    -2.02121924    -2.80573765
      14
Molecule      11433 -1403.63514311   COC1COC(=O)O1
C     -0.12361599     1.35590113    -0.06441157
O     -0.08226934    -0.06620711    -0.11086519
C      0.69420084    -0.57754476    -1.13303079
C      0.66684464    -2.10904097    -1.06197080
O     -0.23891232    -2.48602788    -2.09811290
C     -0.50922082    -1.42094792    -2.89162544
O     -1.18654316    -1.45036785    -3.86623648
O      0.12654567    -0.30968811    -2.41900085
H      0.88824227     1.77528598     0.02922085
H     -0.60154373     1.76891836    -0.95872288
H     -0.70656105     1.62250622     0.81819972
H      1.69827528    -0.13441069    -1.13457996
H      1.64650810    -2.55472684    -1.25626560
H      0.28009915    -2.44676668    -0.09989044
      17
Molecule      11434 -1627.32030598   OCC1CC(=O)CN1
O      0.05750527     1.16754652     0.67662680
C     -0.05379665    -0.21024182     0.34712908
C     -1.43043986    -0.53975488    -0.25253217
C     -1.66354798    -2.04854629    -0.38321749
C     -2.38869683    -2.42781912     0.91151641
O     -2.57384492    -3.54012588     1.32759513
C     -2.82459695    -1.12733470     1.58923220
N     -2.54967793    -0.09011365     0.59648874
H      0.07118127     1.66869023    -0.14586295
H      0.74513831    -0.52845238    -0.34052271
H      0.09248593    -0.75112102     1.28952589
H     -1.50387696    -0.03440780    -1.22524265
H     -2.33192027    -2.27787762    -1.22051438
H     -0.75647652    -2.64437351    -0.51291400
H     -3.88583353    -1.17316235     1.85733956
H     -2.25772180    -1.03866562     2.53171890
H     -2.31408458     0.80027700     1.02098788
      16
Molecule      11435 -1563.42478181   OCC1CC(=O)CO1
O      0.03931608     1.23296369     0.43836894
C     -0.03231384    -0.16460601     0.27621023
C     -1.37795692    -0.57764021    -0.32097964
C     -1.61375844    -2.08784375    -0.33074415
C     -2.40281717    -2.33633746     0.95666588
O     -2.63465299    -3.39224518     1.47860670
C     -2.84260389    -0.96217976     1.46763324
O     -2.44011265    -0.01859141     0.49165821
H     -0.80733539     1.49527678     0.82203897
H      0.78025772    -0.46199190    -0.39623786
H      0.12452577    -0.69546847     1.23288418
H     -1.48843660    -0.11398660    -1.30474199
H     -2.23432957    -2.39775567    -1.17847821
H     -0.70261821    -2.69090960    -0.34686144
H     -3.92957807    -0.91824899     1.59276141
H     -2.38114860    -0.77808309     2.44976134
      17
Molecule      11436 -1633.65877913   OCC1CCC(=N)O1
O      0.19910189     1.14282265     0.49817561
C     -0.00552936    -0.21659754     0.18457037
C     -1.45487077    -0.49187671    -0.20937746
C     -1.79520365    -1.98071463    -0.39232625
C     -2.31823094    -2.38715815     0.99387809
C     -2.82527511    -1.08704386     1.57899574
N     -3.60058746    -0.97052976     2.56679403
O     -2.31056507    -0.03357782     0.86654530
H     -0.48080404     1.37871878     1.14046902
H      0.65108622    -0.45420964    -0.65966657
H      0.27867965    -0.87624421     1.02246175
H     -1.70870883     0.11739559    -1.08137339
H     -2.57574435    -2.09728422    -1.14873175
H     -0.92805002    -2.56170148    -0.71583859
H     -3.10851255    -3.13781223     0.97509962
H     -1.51705303    -2.77346984     1.63294266
H     -3.78095310     0.01412875     2.77030371
      18
Molecule      11437 -1752.75505627   OCC1CCC(=O)C1
O     -0.11151637     1.46452919    -0.03383594
C     -0.00005352     0.05012175    -0.08140538
C     -1.39114664    -0.53747514     0.08555130
C     -1.42202884    -2.08308989     0.01701234
C     -2.76862649    -2.46466932     0.64778677
C     -3.05512404    -1.35641955     1.67052009
O     -3.91361347    -1.38337739     2.51355990
C     -2.06052441    -0.21604798     1.43198338
H      0.76841141     1.84177145    -0.12299043
H      0.43302116    -0.28488862    -1.03824749
H      0.65312799    -0.32669822     0.72422205
H     -2.01893843    -0.13771028    -0.72169231
H     -1.29910224    -2.45960748    -1.00178717
H     -0.59872476    -2.49338370     0.61624629
H     -3.57659912    -2.43591428    -0.09537739
H     -2.80294559    -3.45060114     1.11696605
H     -1.32322487    -0.24922194     2.24738360
H     -2.54693135     0.75908120     1.48631270
      17
Molecule      11438 -1649.03464365   OCC1CCC(=O)N1
O     -0.08734068     1.43885028     0.08956045
C      0.01892380     0.02965282    -0.05260914
C     -1.38925308    -0.53686160     0.03545274
C     -1.45545646    -2.07964928    -0.05598801
C     -2.63277726    -2.46178658     0.85598993
C     -2.75356139    -1.29215702     1.84209305
O     -3.40338278    -1.25621648     2.86331399
N     -1.99038079    -0.27670191     1.33100567
H      0.79793268     1.81207927     0.12484975
H      0.46369681    -0.24830675    -1.02141679
H      0.63391562    -0.41001122     0.74748680
H     -1.98304123    -0.07404554    -0.76793289
H     -1.56800237    -2.42232136    -1.08640442
H     -0.52461018    -2.50469986     0.33584642
H     -3.57659837    -2.53047143     0.30298107
H     -2.50121297    -3.40338664     1.39140905
H     -2.00467765     0.64765639     1.73236315
      16
Molecule      11439 -1583.40468330   OCC1CCC(=O)O1
O      0.16895051     1.20412932     0.41408389
C      0.00864236    -0.17291556     0.16536648
C     -1.43001901    -0.51817910    -0.21122618
C     -1.70989785    -2.02883734    -0.34348702
C     -2.27089704    -2.40304281     1.03276803
C     -2.77084164    -1.08345803     1.61037709
O     -3.46194267    -0.90206853     2.56802525
O     -2.29212179    -0.05200077     0.85385175
H     -0.50480326     1.44948233     1.05952875
H      0.67133196    -0.42863566    -0.66878925
H      0.31451231    -0.78514754     1.03178659
H     -1.71342143     0.04842027    -1.10200830
H     -2.45180777    -2.20737381    -1.12561827
H     -0.80748884    -2.58453862    -0.60962332
H     -3.08361067    -3.13031678     1.01186585
H     -1.50417684    -2.79453668     1.70961279
      17
Molecule      11440 -1646.95633229   OCC1CNC(=O)C1
O      0.13666906     1.19752180    -0.42086868
C     -0.02141725    -0.18963574    -0.16392887
C     -1.48320548    -0.43995404     0.20289264
C     -2.42501708    -0.10017315    -0.98200702
N     -2.58979081    -1.38528017    -1.63911809
C     -2.29786789    -2.47671178    -0.86630704
O     -2.45575224    -3.63678974    -1.17725840
C     -1.74869366    -1.93439312     0.45961474
H      1.03289766     1.34809729    -0.73445699
H      0.24617013    -0.79373400    -1.04578950
H      0.62045359    -0.51642651     0.66895378
H     -1.72238314     0.18280626     1.06830481
H     -3.38444832     0.30009477    -0.62589109
H     -1.97341893     0.64366352    -1.64348271
H     -3.07022005    -1.50344360    -2.51683329
H     -0.86407029    -2.50042765     0.76240512
H     -2.51073896    -2.09130056     1.23034987
      16
Molecule      11441 -1534.59323175   OCC1CNC(=O)N1
O     -0.08487524     1.36721102     0.21626364
C     -0.00289566    -0.04270757     0.07339616
C     -1.43384866    -0.54899404    -0.11571574
C     -1.53013476    -2.09301488    -0.10479314
N     -1.79564829    -2.35607891     1.30033328
C     -2.37734965    -1.25185651     1.91810494
O     -2.85875967    -1.21776814     3.02735229
N     -2.29276925    -0.20305260     1.00796006
H      0.77182015     1.69877673     0.49900458
H      0.60466058    -0.32502587    -0.80136905
H      0.43616677    -0.51626390     0.96404956
H     -1.82822456    -0.13004097    -1.04695427
H     -2.34418522    -2.43312095    -0.75947958
H     -0.60077871    -2.56472318    -0.44145498
H     -2.10194271    -3.26396723     1.61129509
H     -2.23508491     0.73139039     1.38377609
      15
Molecule      11442 -1470.58977595   OCC1CNC(=O)O1
O      0.07337417     1.34045575     0.19929484
C      0.03643386    -0.05854797     0.04499155
C     -1.39479478    -0.56690421    -0.11272048
C     -1.51163645    -2.10745618    -0.10804853
N     -1.88791094    -2.33407950     1.27197691
C     -2.40218427    -1.20556699     1.86639698
O     -2.96322789    -1.10742821     2.92015424
O     -2.15290014    -0.13876054     1.03774380
H     -0.50945933     1.55206045     0.93843290
H      0.60888616    -0.29834203    -0.85813222
H      0.50936917    -0.58255416     0.89246945
H     -1.85606182    -0.10890951    -0.99072192
H     -2.27016408    -2.46288946    -0.81719835
H     -0.55709127    -2.58388702    -0.35696412
H     -2.19585362    -3.22838886     1.61540027
      17
Molecule      11443 -1630.53127194   OCC1COC(=N)C1
O      0.13576202     1.15264853    -0.45381478
C     -0.02462150    -0.23366569    -0.19634960
C     -1.47947700    -0.46611690     0.20679302
C     -2.44598207    -0.14116115    -0.94464805
O     -2.58526292    -1.36389949    -1.69130927
C     -2.24450108    -2.43876947    -0.91935099
N     -2.30583647    -3.64297983    -1.29396997
C     -1.78085875    -1.95466283     0.43978268
H      1.01951509     1.29784042    -0.80337522
H      0.21452728    -0.83764727    -1.08614084
H      0.63601759    -0.56908915     0.61813903
H     -1.69562716     0.15152754     1.08214828
H     -3.43251756     0.16404893    -0.57548563
H     -2.06143890     0.62903615    -1.61496007
H     -2.66758290    -3.70042800    -2.24782276
H     -0.93158035    -2.54182331     0.79428326
H     -2.59374470    -2.08608040     1.16189640
      15
Molecule      11444 -1450.07774642   OCC1COC(=N)O1
O      0.04409122     1.30030570     0.31944343
C     -0.01452053    -0.09819223     0.17336734
C     -1.42250006    -0.56552141    -0.18926404
C     -1.60935017    -2.08801209    -0.16707490
O     -2.17068566    -2.33266426     1.12583170
C     -2.65328399    -1.16538147     1.64046091
N     -3.30416759    -1.01459372     2.70358238
O     -2.33275409    -0.12239183     0.83286206
H     -0.62347575     1.54088459     0.97317657
H      0.67582957    -0.36727875    -0.63404979
H      0.31384526    -0.62561908     1.08503447
H     -1.74078730    -0.10446125    -1.12719289
H     -2.30234622    -2.43884188    -0.93877584
H     -0.66828913    -2.63824505    -0.24951580
H     -3.47332311    -1.91609803     3.14295836
      16
Molecule      11445 -1580.17928463   OCC1COC(=O)C1
O      0.09378039     1.25349555    -0.33024918
C      0.00537344    -0.14575416    -0.11813655
C     -1.45663300    -0.47706739     0.17719375
C     -2.35957638    -0.17824730    -1.03550919
O     -2.41602841    -1.39688826    -1.79872770
C     -2.07472158    -2.46943867    -1.03418776
O     -2.10511973    -3.59087684    -1.44898275
C     -1.67738431    -1.98255634     0.35809742
H      0.98563469     1.46337571    -0.62159203
H      0.34105552    -0.70865275    -1.00419068
H      0.62928669    -0.46376563     0.73161082
H     -1.77066373     0.10743695     1.04537990
H     -3.37759726     0.09218465    -0.73358563
H     -1.95597590     0.60821638    -1.67437459
H     -0.80676446    -2.53715449     0.71493381
H     -2.50477246    -2.19834488     1.04243889
      15
Molecule      11446 -1468.84592713   OCC1COC(=O)N1
O     -0.09991839     1.39769754     0.17107985
C      0.00739972    -0.01125600     0.05421001
C     -1.41523332    -0.54700362    -0.10468849
C     -1.50390140    -2.08498212    -0.03573505
O     -1.85164496    -2.37798801     1.32069975
C     -2.32792755    -1.24490631     1.93163664
O     -2.73240438    -1.22488810     3.05900841
N     -2.26147710    -0.20636834     1.02397235
H      0.76018434     1.75567019     0.40832237
H      0.60840735    -0.30334434    -0.82178495
H      0.46716340    -0.45962155     0.94866745
H     -1.83429690    -0.16032989    -1.03911536
H     -2.28435782    -2.47293961    -0.69860221
H     -0.55846511    -2.58153267    -0.27026611
H     -2.23913336     0.73213580     1.39190649
      14
Molecule      11447 -1403.15321584   OCC1COC(=O)O1
O      0.07461438     1.37986526     0.11313022
C      0.04334586    -0.02396381     0.02691214
C     -1.38305224    -0.55337482    -0.08884594
C     -1.49615252    -2.08728399    -0.03152596
O     -1.95675217    -2.34744030     1.29622267
C     -2.36691261    -1.19755541     1.88723404
O     -2.86757496    -1.12517310     2.96180877
O     -2.12291234    -0.13466593     1.07239866
H     -0.46027972     1.62951993     0.87582343
H      0.60460585    -0.30336416    -0.87195983
H      0.53281986    -0.50594323     0.89030624
H     -1.87386158    -0.11893020    -0.96291564
H     -2.22028733    -2.48730875    -0.74707055
H     -0.53525566    -2.58926842    -0.17352921
      15
Molecule      11448 -1444.90330334   OCC1OCC(=N)O1
O     -0.50484756     1.49390627     0.18913024
C     -0.14763453     0.12952657     0.10437987
C     -1.37232394    -0.77397057    -0.04259142
O     -2.22622366    -0.72164328     1.07393128
C     -3.28122867     0.18244609     0.78049754
C     -3.27973362     0.27512759    -0.72832942
N     -4.15716627     0.82094921    -1.44710371
O     -2.14269577    -0.34306959    -1.17242687
H     -0.80789768     1.76919659    -0.68252825
H      0.54626350    -0.06922374    -0.72630388
H      0.35735008    -0.12991345     1.03975921
H     -1.07039140    -1.81588774    -0.20558991
H     -4.22328610    -0.22159601     1.15866917
H     -3.10365612     1.16929426     1.22347127
H     -3.91664839     0.75718306    -2.43708616
      14
Molecule      11449 -1394.39883124   OCC1OCC(=O)O1
O     -0.43068278     1.49325709     0.12798463
C     -0.12246279     0.11453428     0.08726650
C     -1.38690800    -0.73879894    -0.01779285
O     -2.21714917    -0.60833582     1.11749934
C     -3.24557307     0.31020511     0.80631491
C     -3.23402886     0.40570426    -0.71151257
O     -3.98613834     0.97180084    -1.44414514
O     -2.15062983    -0.30310107    -1.14450200
H     -0.65820970     1.76913577    -0.76616959
H      0.55431706    -0.13845586    -0.74158493
H      0.37907579    -0.13450923     1.02733801
H     -1.14136002    -1.79854438    -0.15249616
H     -4.20823569    -0.06723846     1.16344052
H     -3.06149715     1.30180461     1.23688346
      20
Molecule      11450 -1923.11132692   CC1=CC(CO)CC1
C     -0.02967906     1.51158727     0.01899757
C      0.03724118     0.01781380    -0.02343760
C     -0.02691761    -0.76812400    -1.10050717
C      0.03088847    -2.24249900    -0.77110795
C      1.00992138    -3.05013621    -1.63411311
O      0.62969736    -3.12321894    -2.99934237
C      0.42736968    -2.23783808     0.73119254
C      0.13514141    -0.80700116     1.24387755
H      0.86667581     1.93521343     0.49002112
H     -0.12506879     1.94328618    -0.98109468
H     -0.88337259     1.85230463     0.61928053
H     -0.15805488    -0.39689936    -2.11330670
H     -0.96121178    -2.69515432    -0.91674597
H      2.02437408    -2.63366097    -1.52195076
H      1.04207547    -4.08678768    -1.28029571
H      0.71484256    -2.24176960    -3.37489074
H     -0.09229571    -3.01012339     1.30360184
H      1.50082746    -2.44443609     0.81830512
H      0.90838115    -0.43710982     1.92846954
H     -0.81113003    -0.75528693     1.80188727
      18
Molecule      11451 -1736.19006131   CC1=CC(CO)OC1
C      0.02486088     1.43371490     0.12435581
C      0.01283718    -0.05173036    -0.03215779
C     -0.18423457    -0.78287801    -1.12691011
C     -0.08542660    -2.24694690    -0.81351038
C      1.07221620    -2.97838578    -1.50204667
O      1.20164985    -4.29487644    -1.00740864
O      0.14114091    -2.29833732     0.60684576
C      0.23750037    -0.97963227     1.13608219
H      0.98740268     1.78163470     0.51977708
H     -0.15449056     1.93956462    -0.82744540
H     -0.74231944     1.76336963     0.83616548
H     -0.37745679    -0.40494584    -2.12350452
H     -1.01514123    -2.79563663    -1.03183809
H      0.88500754    -3.05354167    -2.57922918
H      1.99590502    -2.39432680    -1.35711337
H      1.20362497    -4.20911634    -0.04591913
H      1.22339879    -0.82589124     1.60420427
H     -0.51745533    -0.84126918     1.92674551
      17
Molecule      11452 -1634.05160006   CC1=NC(CO)CO1
C     -0.09822841     1.41634508     0.01382935
C     -0.10445435    -0.07244007    -0.04768304
N     -1.09438071    -0.83716043     0.18168487
C     -0.62294882    -2.22087749    -0.01151534
C     -1.50695582    -2.90628569    -1.05811270
O     -2.86047092    -2.89155968    -0.66898578
C      0.86016332    -2.06286900    -0.42712906
O      1.08855879    -0.63605396    -0.38007432
H      0.63148717     1.75954243     0.75381209
H      0.19910279     1.83366328    -0.95314112
H     -1.08982394     1.77855232     0.28214289
H     -0.73018325    -2.76447164     0.93435069
H     -1.35337128    -2.40454721    -2.02989135
H     -1.21385554    -3.95600318    -1.17694756
H     -3.03673420    -1.98723392    -0.37806876
H      1.56412440    -2.54669720     0.25389459
H      1.05873659    -2.40782174    -1.44817640
      22
Molecule      11453 -2111.42942861   CCC1CCC(C)=C1
C      0.04066395     1.58592950     0.16815649
C      0.02419105     0.05992237     0.04119245
C      0.65869149    -0.46932633    -1.25591371
C      0.74981368    -2.01928404    -1.30722603
C      0.51474906    -2.40692736    -2.78536279
C     -0.18893546    -1.19291462    -3.35939520
C     -0.82629970    -1.22349961    -4.71256920
C     -0.10040449    -0.15337500    -2.52672769
H      1.06448083     1.97479350     0.12787849
H     -0.52582960     2.06479459    -0.63720194
H     -0.39993578     1.90903793     1.11665451
H      0.55939294    -0.37810269     0.89409714
H     -1.00856358    -0.30752316     0.10535602
H      1.67026039    -0.03513323    -1.32484700
H      1.69388916    -2.39968527    -0.90747279
H     -0.05307327    -2.43894793    -0.68984863
H      1.46011424    -2.58476304    -3.31939150
H     -0.07125575    -3.32781150    -2.89508397
H     -1.61692475    -1.98348184    -4.76268315
H     -1.26571404    -0.25755982    -4.97660370
H     -0.09591936    -1.48786038    -5.48867862
H     -0.49226678     0.83552294    -2.74354710
      19
Molecule      11454 -1820.99420099   CCC1COC(C)=N1
C      0.00238200     1.55814975     0.03193728
C     -0.01762328     0.03069201    -0.04504816
C      0.73299425    -0.52251722    -1.26202348
C      0.73935953    -2.07415847    -1.34010744
O      0.20163577    -2.36771545    -2.64666711
C     -0.13855863    -1.16322203    -3.18906152
C     -0.76968914    -1.24339763    -4.53692450
N      0.10495485    -0.10597245    -2.52867900
H      1.02753492     1.93495152     0.12125722
H     -0.43481418     1.99263467    -0.87039851
H     -0.56111837     1.91661399     0.89879667
H      0.42862088    -0.39846701     0.86213391
H     -1.05348133    -0.33044847    -0.08551918
H      1.75860878    -0.12953623    -1.24364935
H      1.73584267    -2.51772796    -1.26974819
H      0.09066286    -2.53730308    -0.58810339
H     -0.09003192    -1.72885022    -5.24443484
H     -1.68026628    -1.84917050    -4.49437528
H     -1.01074865    -0.24146777    -4.88999712
      20
Molecule      11455 -1923.58886162   CCC1OCC(C)=C1
C     -0.16741285     1.51814694     0.05019896
C      0.03180734     0.00134839     0.00984505
C      0.88642483    -0.51575900     1.17414761
O      0.26199650    -0.19568722     2.42673471
C      0.07937438    -1.37167884     3.20264484
C      0.58925444    -2.51003545     2.35446341
C      0.54184697    -3.92916326     2.81848569
C      1.05365490    -2.00984553     1.21260932
H      0.79075059     2.04478117    -0.02618572
H     -0.80131942     1.85682564    -0.77490925
H     -0.63806562     1.81539160     0.99094916
H     -0.93725619    -0.51112216     0.04106283
H      0.51758960    -0.29218531    -0.93010697
H      1.86584808    -0.00557703     1.13510112
H      0.63302477    -1.28945468     4.15354129
H     -0.98486632    -1.49079633     3.46422906
H      1.10535415    -4.06062937     3.75095518
H     -0.48821225    -4.24269389     3.03044637
H      0.95744616    -4.61072710     2.07208220
H      1.49347804    -2.57161184     0.39715817
      20
Molecule      11456 -1919.14358455   COC1CCC(C)=C1
C     -0.11680348     1.38956679     0.00084794
O      0.13668271     0.00748426     0.06359927
C      0.70090374    -0.53325797    -1.12662207
C      1.22668402    -1.95274659    -0.82150310
C      0.85349390    -2.81490398    -2.04857576
C     -0.21131278    -1.99833751    -2.75280607
C     -1.00540205    -2.56732767    -3.88575775
C     -0.28520354    -0.76470002    -2.24943188
H      0.79605770     1.96222686    -0.23107323
H     -0.87938010     1.64698283    -0.75006229
H     -0.48347105     1.69744717     0.98368222
H      1.51233738     0.14087665    -1.45593996
H      2.29424537    -1.96661966    -0.59095828
H      0.69162628    -2.30092796     0.06650097
H      1.71445123    -2.97170836    -2.71374087
H      0.49817164    -3.81613124    -1.77514854
H     -1.56436457    -3.45607295    -3.56566104
H     -1.71788352    -1.84236696    -4.28833975
H     -0.35050260    -2.89290630    -4.70429534
H     -0.94767875     0.01250149    -2.61558314
      18
Molecule      11457 -1735.68930875   COC1OCC(C)=C1
C      0.03841940     1.29260680    -0.24900337
O     -0.05235207    -0.11129183    -0.09257944
C     -1.35601886    -0.56019790     0.17835350
O     -2.23214816    -0.38813488    -0.92789901
C     -2.51099951    -1.65078387    -1.52055916
C     -1.95245786    -2.67864406    -0.56870867
C     -2.11666399    -4.14557993    -0.79570294
C     -1.32031972    -2.04328735     0.41408678
H      1.09414631     1.53190267    -0.39537597
H     -0.53597040     1.63881101    -1.11678904
H     -0.32612651     1.82101936     0.64580485
H     -1.76893384     0.03493933     1.01064089
H     -3.59826253    -1.74569899    -1.65285861
H     -2.05208918    -1.73159696    -2.51913881
H     -1.68335350    -4.44482815    -1.75819953
H     -1.63259043    -4.72990840    -0.00954700
H     -3.17648817    -4.42699143    -0.82860601
H     -0.78849751    -2.48654882     1.24535259
      16
Molecule      11458 -1519.55182977   NC1=NC(CO)CO1
N     -0.14411211     1.27757108    -0.12101751
C     -0.14528209    -0.08649835    -0.06784910
N     -1.14859277    -0.84341294     0.15729759
C     -0.66603360    -2.22373878     0.00291522
C     -1.45965930    -2.91236027    -1.11317229
O     -2.84302488    -2.86064543    -0.85238307
C      0.84787031    -2.07333213    -0.30227651
O      1.06549216    -0.64480241    -0.32964911
H      0.74332072     1.72152747     0.05436722
H     -0.93998919     1.71455722     0.31536612
H     -0.83834180    -2.77595430     0.93468476
H     -1.20597386    -2.42893413    -2.07360928
H     -1.18058179    -3.97031723    -1.18896992
H     -3.01397228    -1.94958106    -0.57767932
H      1.49540186    -2.50386376     0.46573858
H      1.13300561    -2.47990840    -1.27847884
      20
Molecule      11459 -1865.09744900   CC1CC(CO)CO1
C      0.41615190     1.55595264    -0.02711941
C      0.26317176     0.05022448     0.09132135
C      0.45551750    -0.74740012    -1.21927691
C      1.16782951    -2.04988790    -0.77072941
C      2.52763945    -2.20877618    -1.44219867
O      3.09795180    -3.43127275    -0.99821676
C      1.30604653    -1.85523272     0.75687993
O      1.26222826    -0.45350192     0.97172679
H      1.40194670     1.80710738    -0.43136895
H     -0.34887298     1.96805822    -0.69252745
H      0.31394355     2.03268950     0.95171158
H     -0.73224689    -0.18568847     0.50863971
H     -0.49424532    -0.93780977    -1.72487339
H      1.08719903    -0.18044474    -1.91337381
H      0.57431420    -2.94070489    -0.99561819
H      2.40527843    -2.20088119    -2.53730144
H      3.16138821    -1.34829610    -1.17233797
H      3.99471115    -3.48907897    -1.33983551
H      0.47828218    -2.35227236     1.28807587
H      2.24993554    -2.23895247     1.14963670
      22
Molecule      11460 -2051.76269074   CC1CCC(CO)C1
C     -0.05322746     1.54635093     0.02863287
C      0.09619153     0.02845595    -0.04201764
C      1.09380188    -0.48082076    -1.09645116
C      1.30865132    -1.95710288    -0.71898320
C      1.16877304    -2.01499055     0.83278853
C      2.48029466    -2.34447376     1.53523206
O      2.86364925    -3.66385432     1.17419365
C      0.62466688    -0.62328868     1.25062516
H      0.90967574     2.02344290     0.24753217
H     -0.41967582     1.95649790    -0.91862071
H     -0.75727729     1.84462943     0.81314222
H     -0.88642194    -0.41054682    -0.26952718
H      0.74126000    -0.34591746    -2.12388204
H      2.03334542     0.08126659    -1.00285455
H      0.53646724    -2.57668093    -1.18665776
H      2.27060199    -2.35549073    -1.05172451
H      0.45691193    -2.79981012     1.10873656
H      3.24953952    -1.61178952     1.23600538
H      2.35028240    -2.25339666     2.62628345
H      3.71539351    -3.85186207     1.57863317
H      1.44363846    -0.00618405     1.64824337
H     -0.13312978    -0.68389759     2.03760657
      20
Molecule      11461 -1869.40090894   CC1CCC(CO)O1
C      0.10084820     1.39807044     0.46010595
C      0.07301264    -0.06256719     0.04232492
C      1.05594876    -0.46114480    -1.06283707
C      1.24820192    -1.96407675    -0.80148289
C      1.10831840    -2.07128477     0.72973394
C      2.44398154    -2.13125529     1.47095967
O      2.26675980    -1.96720399     2.86085196
O      0.43827881    -0.87502348     1.16382421
H      1.11067781     1.69000016     0.76534339
H     -0.21291935     2.03960189    -0.36945351
H     -0.57665894     1.57168862     1.30086348
H     -0.95077917    -0.33134099    -0.26874215
H      0.67794448    -0.24249953    -2.06464174
H      1.99906487     0.08121974    -0.93098323
H      0.46697094    -2.54474082    -1.30078518
H      2.21338532    -2.33921950    -1.15376341
H      0.49694805    -2.93226990     1.02913932
H      2.91567304    -3.10805383     1.31430208
H      3.11958972    -1.36280380     1.05564244
H      1.67380656    -1.21047272     2.95228351
      20
Molecule      11462 -1865.73688115   CC1COC(CO)C1
C      0.16081665     1.54582839     0.02128725
C      0.02809864     0.02000401    -0.02520337
C      0.88683001    -0.59391600    -1.14785078
O      2.16216437    -0.80454986    -0.56258940
C      1.92568676    -1.33346135     0.74563041
C      3.16847499    -1.04411421     1.57318610
O      4.32548811    -1.61367210     0.99672267
C      0.62102427    -0.66522260     1.23997452
H      1.21463841     1.83609294     0.09259933
H     -0.25654753     2.00940945    -0.87896258
H     -0.36277909     1.96367496     0.88719650
H     -1.02451292    -0.24885670    -0.15668585
H      0.45959118    -1.54939475    -1.49433436
H      1.01619055     0.06217663    -2.01315135
H      1.79532711    -2.42477961     0.66736771
H      3.26684123     0.04871938     1.68725519
H      3.06032226    -1.47732992     2.57346100
H      4.32042073    -1.34222550     0.07127499
H      0.82746734     0.07467016     2.02057006
H     -0.06155219    -1.40478257     1.66495583
      18
Molecule      11463 -1682.77269025   CC1COC(CO)O1
C      0.20898346     1.55109534     0.27019551
C      0.09083847     0.06499147    -0.05082790
C      0.98608821    -0.41344912    -1.20495669
O      2.18635535    -0.80101908    -0.54799750
C      1.80526400    -1.30648978     0.71839756
C      2.90067000    -0.93950219     1.71903781
O      3.27236139     0.41712850     1.62582601
O      0.55854668    -0.72376400     1.04835730
H      1.24981844     1.81181634     0.47803282
H     -0.16282034     2.16050920    -0.56058240
H     -0.37909109     1.78815240     1.16092879
H     -0.95686181    -0.20193360    -0.23130790
H      0.53933840    -1.27005221    -1.72997889
H      1.22776867     0.36639924    -1.93069503
H      1.67980110    -2.40325080     0.67574288
H      2.52360023    -1.11422451     2.73061971
H      3.75772732    -1.61183486     1.55175598
H      3.43995828     0.57346166     0.68828888
      18
Molecule      11464 -1683.66249868   CC1OCC(CO)O1
C      0.32100766     1.43271860     0.39603449
C      0.20655650    -0.02005564    -0.00473579
O      1.22248982    -0.36671334    -0.91488757
C      1.35497644    -1.77517269    -0.79774727
C      1.12181178    -2.02789534     0.70321493
C      2.40757015    -2.07904281     1.52628555
O      2.13409969    -2.02189353     2.90898099
O      0.37751201    -0.87396239     1.12339574
H      1.30837559     1.62126377     0.82444565
H      0.18009534     2.07331227    -0.47826854
H     -0.44549325     1.67532627     1.13614674
H     -0.78206461    -0.23273627    -0.45318473
H      0.60725601    -2.29542765    -1.41395143
H      2.35492345    -2.05673587    -1.13761442
H      0.51938033    -2.92441410     0.89049045
H      2.93528022    -3.02136038     1.33978935
H      3.06278126    -1.25255649     1.20392620
H      1.53374421    -1.27467699     3.02315899
      22
Molecule      11465 -2053.87865267   CCC1CC(C)CO1
C     -0.09496501     1.56914511    -0.00178135
C     -0.03296033     0.03969293     0.00193450
C      0.69307744    -0.53289841    -1.21220848
C      0.77074084    -2.06438547    -1.26338956
C      0.78239670    -2.35594372    -2.77202005
C      0.37217673    -3.77075584    -3.17138337
C     -0.15922914    -1.25421693    -3.27949090
O      0.01249687    -0.13735838    -2.41552238
H      0.91017071     2.00533375     0.02131826
H     -0.59449711     1.92772054    -0.90547463
H     -0.64205610     1.94607951     0.86774909
H      0.47660764    -0.31566045     0.90737989
H     -1.04800772    -0.37679691     0.02450342
H      1.71122358    -0.10961680    -1.24744348
H      1.64456508    -2.45808955    -0.73735666
H     -0.12432896    -2.50413113    -0.80383367
H      1.79004166    -2.15113556    -3.15709170
H     -0.62770109    -4.01053003    -2.79166946
H      0.35310192    -3.88865907    -4.26024174
H      1.06890103    -4.51428628    -2.77128030
H      0.05861926    -0.94321350    -4.30788806
H     -1.20572118    -1.60065197    -3.24873613
      20
Molecule      11466 -1866.53883825   CCC1CC(O)CO1
C     -0.58237661     1.09457199     0.00022897
C     -0.03142538    -0.32445447    -0.15432570
C      0.95728137    -0.45855577    -1.31307440
C      1.46420634    -1.90098364    -1.54789987
C      0.62959505    -2.38825907    -2.73492486
O     -0.58977019    -2.90671841    -2.21630765
C      0.43731788    -1.08189444    -3.50886955
O      0.30769666    -0.06247314    -2.53623334
H      0.22079398     1.81233937     0.20454706
H     -1.08760732     1.41130649    -0.91586219
H     -1.29862073     1.15271059     0.82557784
H      0.48027523    -0.63087745     0.76760302
H     -0.84518158    -1.03801438    -0.32278445
H      1.80358223     0.22411422    -1.14620074
H      2.52471387    -1.90608397    -1.81505579
H      1.32537225    -2.54691312    -0.67875418
H      1.15135023    -3.14668188    -3.33558517
H     -1.20560854    -3.01874419    -2.94736098
H      1.30578749    -0.90284173    -4.16569903
H     -0.46303876    -1.08422649    -4.13571526
      24
Molecule      11467 -2240.18684153   CCC1CCC(C)C1
C      0.00107449     1.60091819     0.08485985
C      0.01663321     0.06919786     0.04650754
C     -1.37453270    -0.56406229    -0.04635322
C     -2.14851503    -0.24303785    -1.35709483
C     -2.96616772    -1.51835941    -1.70449275
C     -2.76766504    -2.49086696    -0.51823759
C     -2.93269930    -3.96516089    -0.88097868
C     -1.38012809    -2.10137148     0.01471523
H      1.01458344     2.00669367     0.16433687
H     -0.45365861     2.02069158    -0.81850801
H     -0.57199544     1.96808856     0.94396166
H      0.61894565    -0.27086620    -0.80761648
H      0.52306949    -0.30825123     0.94467120
H     -1.97022530    -0.19761641     0.80254978
H     -2.78760428     0.63669241    -1.24096495
H     -1.44320488    -0.00829204    -2.16257203
H     -4.02350528    -1.30656639    -1.88981345
H     -2.57671992    -1.98068477    -2.61948066
H     -3.50370929    -2.23998431     0.25918504
H     -2.20825722    -4.26117231    -1.64920391
H     -2.77893502    -4.61264477    -0.01086365
H     -3.93456711    -4.17071460    -1.27380510
H     -0.60309467    -2.50462314    -0.65173122
H     -1.17814778    -2.48939877     1.01883268
      22
Molecule      11468 -2056.62839917   CCC1CCC(C)O1
C      0.09884944     1.59857409    -0.03934724
C      0.02060494     0.06985345    -0.01695416
C      0.76770298    -0.55262113     1.15419689
C      0.72045608    -2.09573008     1.23043967
C      2.12048475    -2.48116554     1.76877710
C      2.84304795    -1.12095270     1.92575403
C      4.31932418    -1.11914375     1.57047898
O      2.15171402    -0.23574979     1.05280614
H      1.14013185     1.92790350    -0.08315420
H     -0.42952026     2.00952744    -0.90499704
H     -0.35093251     2.03014927     0.86197893
H     -1.02615017    -0.25544452     0.03280110
H      0.43719227    -0.34257349    -0.94445506
H      0.37460107    -0.13311353     2.09900232
H     -0.09405443    -2.44344715     1.87106973
H      0.55558207    -2.51592317     0.23359153
H      2.07751417    -3.02486781     2.71611514
H      2.65607010    -3.11272051     1.05361115
H      2.71645744    -0.76731123     2.96460160
H      4.46220245    -1.45886998     0.53976718
H      4.73892119    -0.11343700     1.66300586
H      4.87439150    -1.78629584     2.23738598
      22
Molecule      11469 -2053.83472701   CCC1CCC(O)C1
C      0.01624691     1.52536873     0.14720635
C      0.00230414     0.00222893    -0.01507431
C      0.73231704    -0.50018007    -1.26527612
C      2.24825057    -0.19907085    -1.29992957
C      2.80263888    -1.26614043    -2.25355662
C      2.05442177    -2.53867018    -1.82216285
O      2.61487072    -3.08999511    -0.62851144
C      0.63868955    -2.04349962    -1.46080114
H      1.03607145     1.90966119     0.25243303
H     -0.43511054     2.01962259    -0.72092624
H     -0.54610284     1.83421823     1.03407355
H      0.45319386    -0.46840073     0.86913588
H     -1.03808368    -0.34712016    -0.04725140
H      0.27641353    -0.01449124    -2.13952465
H      2.47730459     0.82254321    -1.61422778
H      2.67833829    -0.34835595    -0.30248056
H      2.54261368    -1.02247535    -3.29196277
H      3.89112141    -1.38500144    -2.20919788
H      2.03780519    -3.30119529    -2.61371656
H      3.52936852    -3.32579469    -0.81572964
H      0.31920093    -2.55001627    -0.54566310
H     -0.08041686    -2.30181602    -2.24318595
      22
Molecule      11470 -2053.24926068   CCC1COC(C)C1
C      0.01656073     1.59113206    -0.00329624
C      0.02287908     0.06196504     0.10067045
C     -1.36008637    -0.57240137    -0.06193614
C     -2.00045218    -0.37667028    -1.45010632
O     -2.84820255    -1.49738302    -1.68713664
C     -2.70741307    -2.46337465    -0.63782042
C     -2.77524310    -3.85978002    -1.23626747
C     -1.39521120    -2.10316186     0.06509930
H      1.02001544     2.00157707     0.14560054
H     -0.33460182     1.92685744    -0.98479038
H     -0.64026821     2.03581649     0.75274977
H      0.69723730    -0.35672467    -0.65878516
H      0.43768202    -0.23294718     1.07279050
H     -2.03311218    -0.14668078     0.69529488
H     -2.59155477     0.54420590    -1.51983794
H     -1.22529263    -0.33574913    -2.23195760
H     -3.54353415    -2.33688450     0.07136796
H     -1.94732833    -4.01816943    -1.93460727
H     -2.72054832    -4.61908129    -0.44914332
H     -3.71356527    -3.99798958    -1.78089193
H     -0.54766094    -2.54741869    -0.47334908
H     -1.35850398    -2.45291838     1.10045379
      20
Molecule      11471 -1871.35811097   CCC1COC(C)O1
C     -0.00037582     1.57460996     0.09875119
C      0.03845446     0.04455407     0.07996476
C     -1.34449242    -0.58801350     0.09359180
C     -1.36961540    -2.13310443     0.10281650
O     -2.39938369    -2.47325550     1.02336831
C     -2.99507612    -1.26253349     1.46932073
C     -3.40740915    -1.37677759     2.91927201
O     -2.01925670    -0.26242376     1.30585822
H      1.01025294     1.99328177     0.10736477
H     -0.51808333     1.96810753    -0.78302617
H     -0.52851410     1.93437274     0.98561828
H      0.56703954    -0.30939918    -0.81435204
H      0.59380828    -0.33131139     0.94775695
H     -1.93461099    -0.21380008    -0.76055924
H     -1.58447303    -2.54697603    -0.89016821
H     -0.41955535    -2.55204319     0.45818560
H     -3.86724865    -1.03490059     0.82567292
H     -2.52914772    -1.58376683     3.53536125
H     -3.87127257    -0.44468656     3.25231366
H     -4.12762709    -2.19020646     3.03650048
      20
Molecule      11472 -1871.28845742   CCC1OCC(C)O1
C     -0.05471685     1.63712595     0.13409501
C      0.08409777     0.14386331    -0.16974319
C     -1.24241700    -0.58907888    -0.09805604
O     -2.15222405    -0.09008936    -1.07468481
C     -2.85114128    -1.19704364    -1.62973943
C     -2.33286127    -2.41598099    -0.84120670
C     -2.15785948    -3.69140909    -1.64258648
O     -1.06712456    -1.95553416    -0.37843641
H      0.91492800     2.13914299     0.07213429
H     -0.73440040     2.11461190    -0.57665296
H     -0.45143685     1.80313051     1.14189321
H      0.49401595    -0.01354349    -1.17306767
H      0.76713159    -0.33368943     0.54185821
H     -1.70333381    -0.46886308     0.90241494
H     -3.93333788    -1.05812229    -1.52132352
H     -2.61370955    -1.28229271    -2.69878342
H     -2.99140590    -2.60021326     0.02399581
H     -1.48905032    -3.51835773    -2.49091141
H     -1.73095451    -4.48210385    -1.01992522
H     -3.12371537    -4.03936295    -2.02230912
      20
Molecule      11473 -1867.13120719   COC1CC(C)CO1
C      0.28742673     1.23993547    -0.22957358
O      0.29808070    -0.16226642    -0.03472165
C      0.56354689    -0.54086412     1.29268799
C      0.48153192    -2.07818778     1.36892232
C      1.90213218    -2.52304674     1.78649495
C      2.38139512    -3.82441004     1.14736477
C      2.72775640    -1.28410698     1.41220272
O      1.87172539    -0.18164674     1.69959367
H      1.25720423     1.68834595     0.01528113
H      0.06098106     1.41547588    -1.28364890
H     -0.48682027     1.72310320     0.38653546
H     -0.11989547    -0.00909390     1.97050412
H     -0.28598747    -2.40970262     2.07150565
H      0.22042968    -2.45751494     0.37738722
H      1.93299588    -2.62477363     2.87785093
H      2.37160062    -3.75059649     0.05401802
H      3.40263633    -4.06985176     1.45841649
H      1.73963992    -4.66481875     1.43027830
H      3.64057064    -1.16146377     2.00082308
H      2.99743457    -1.30220388     0.34478653
      18
Molecule      11474 -1678.61230247   COC1CC(O)CO1
C     -0.36039687     1.18864609    -0.11989729
O     -0.15761480    -0.20755656    -0.24405335
C      0.85685793    -0.54701075    -1.15034648
C      1.02023648    -2.07672843    -1.13337610
C      0.67128336    -2.51802982    -2.56447880
O     -0.05681701    -3.73140684    -2.53334361
C     -0.12550594    -1.30518044    -3.07758931
O      0.52434093    -0.18778857    -2.48620996
H      0.55065026     1.69403839     0.23611183
H     -0.65939345     1.63863151    -1.07353954
H     -1.15521324     1.33200300     0.61523902
H      1.77131376     0.01456741    -0.91115137
H      2.02210006    -2.38133156    -0.82737100
H      0.29590994    -2.50870311    -0.43955001
H      1.58788037    -2.62843005    -3.16165062
H     -0.16445005    -4.04208078    -3.43754404
H     -0.10060420    -1.17259003    -4.16276445
H     -1.17057691    -1.39548531    -2.74729801
      22
Molecule      11475 -2048.50466158   COC1CCC(C)C1
C      0.17306931     0.99283664     0.46738162
O      0.05103777    -0.30289346    -0.06634556
C      0.56497033    -0.44166966    -1.38851483
C      2.10469909    -0.58591930    -1.40400975
C      2.33218716    -2.09417968    -1.24580835
C      1.26005563    -2.70529825    -2.16638561
C      0.97874158    -4.18859580    -1.93339904
C      0.03255947    -1.78490707    -1.94679448
H      1.22035929     1.31017486     0.58389534
H     -0.34007041     1.73994089    -0.15963367
H     -0.29528946     0.98151607     1.45514752
H      0.23330235     0.42019054    -1.98645753
H      2.49085267    -0.24939221    -2.37449598
H      2.58830623     0.02160171    -0.63426953
H      3.34778505    -2.41298763    -1.49914760
H      2.13980377    -2.38942236    -0.20652121
H      1.60481062    -2.57822905    -3.20244990
H      0.64368224    -4.36475208    -0.90458558
H      0.19631297    -4.55818674    -2.60520661
H      1.87432335    -4.79638778    -2.10242362
H     -0.63927010    -2.20662753    -1.19247353
H     -0.55108047    -1.64915238    -2.86143404
      20
Molecule      11476 -1869.10597949   COC1CCC(C)O1
C     -0.30004631     1.34052414     0.50729337
O     -0.29452056    -0.07231872     0.59041051
C     -1.35519378    -0.67902943    -0.10955096
C     -1.18291081    -2.20617998     0.00177883
C     -2.47530317    -2.68544935     0.69266843
C     -3.02712716    -1.40205501     1.33971485
C     -2.52492472    -1.15154678     2.76231854
O     -2.61895110    -0.36199862     0.43734895
H      0.56893057     1.69835307     1.06409749
H     -0.21837551     1.67948604    -0.53715732
H     -1.21246866     1.76551534     0.94128755
H     -1.36729738    -0.29831294    -1.14182431
H     -1.03968315    -2.66551278    -0.97816164
H     -0.29199127    -2.40855891     0.59950255
H     -3.18863112    -3.06316810    -0.04538304
H     -2.29678955    -3.47968540     1.42163786
H     -4.12189089    -1.38677312     1.33536360
H     -1.43262377    -1.17086719     2.80392761
H     -2.86051840    -0.17113255     3.11249805
H     -2.91770475    -1.91269563     3.44523490
      20
Molecule      11477 -1861.23450071   COC1CCC(O)C1
C      0.12640404     1.26853189     0.18149260
O     -0.16539526    -0.06898915    -0.14577469
C      0.58390148    -0.57073624    -1.23417573
C      2.08104017    -0.81722355    -0.94185927
C      2.43995313    -1.93371031    -1.93043970
C      1.23461804    -2.88948268    -1.83392838
O      1.31601234    -3.71201403    -0.67024904
C      0.02322784    -1.95549955    -1.64015074
H      1.15713444     1.39760192     0.54389506
H     -0.01984210     1.93990376    -0.68049185
H     -0.56150554     1.56485383     0.97752679
H      0.49694727     0.13359094    -2.07967814
H      2.70230585     0.07550806    -1.04899775
H      2.17442923    -1.18632405     0.08493302
H      2.51190515    -1.53462592    -2.95068702
H      3.38913141    -2.43386709    -1.71014745
H      1.13307940    -3.51701174    -2.73036156
H      2.10687966    -4.25550810    -0.74881847
H     -0.60777681    -2.34185686    -0.83724671
H     -0.58466041    -1.89085372    -2.54561297
      20
Molecule      11478 -1860.44634881   COC1COC(C)C1
C      0.05613845     0.86696072     0.49913663
O     -0.07859440    -0.39997587    -0.10119593
C      0.65811099    -0.55828605    -1.30343179
C      2.15004946    -0.82461798    -1.06377752
O      2.25558889    -2.19781335    -0.73459251
C      1.13999168    -2.92980190    -1.27122322
C      0.47126344    -3.70132549    -0.13870407
C      0.22847239    -1.87942243    -1.94756456
H      1.08451070     1.07271423     0.83086372
H     -0.25069158     1.67288388    -0.18655088
H     -0.59812604     0.87999509     1.37414488
H      0.49449446     0.31066399    -1.95828321
H      2.72147875    -0.58515291    -1.97671152
H      2.56907959    -0.23776050    -0.24036889
H      1.52637149    -3.63711279    -2.01810623
H      0.03573566    -3.00323574     0.58082825
H     -0.32044485    -4.35076548    -0.52766589
H      1.20627358    -4.32603352     0.37688734
H     -0.83428711    -2.06845710    -1.78593323
H      0.41309728    -1.83803047    -3.02473762
      18
Molecule      11479 -1679.38351161   OCC1CC(O)CO1
O      0.39296095     0.79839888     0.64082943
C      0.01055072    -0.47844231     0.16899222
C     -1.47704835    -0.51097721    -0.17672369
C     -2.02142380    -1.91160936    -0.51487297
C     -2.64548290    -2.38295216     0.80336615
O     -1.61165492    -2.98343393     1.57358207
C     -3.13418704    -1.05731845     1.39391644
O     -2.19655992    -0.06935234     0.99444959
H     -0.24421407     1.01727033     1.33174241
H      0.60624627    -0.68147012    -0.72834531
H      0.21607835    -1.26815667     0.90642004
H     -1.67281399     0.21089109    -0.97950881
H     -2.78815154    -1.85705361    -1.29212716
H     -1.24368440    -2.60326194    -0.84658278
H     -3.47391085    -3.08764975     0.64657277
H     -1.94406569    -3.13423224     2.46416772
H     -4.13969386    -0.81890386     1.01083362
H     -3.18446163    -1.07307728     2.48928106
      20
Molecule      11480 -1865.59569152   OCC1CCC(O)C1
O      0.16367950     1.17013202    -0.49878323
C      0.01298005    -0.21596553    -0.21725343
C     -1.45791002    -0.48076581     0.08810456
C     -2.37928242    -0.13439636    -1.12033009
C     -3.27338228    -1.37308916    -1.32974531
C     -2.40191079    -2.54339728    -0.85598860
O     -1.36478458    -2.84522681    -1.79184281
C     -1.72113798    -1.98133783     0.39539991
H      1.06583929     1.31870647    -0.79557818
H      0.31649039    -0.83775888    -1.07281641
H      0.63001990    -0.51080017     0.64755596
H     -1.72534952     0.13420109     0.95349154
H     -2.96191069     0.77371631    -0.95085345
H     -1.76561645     0.04833939    -2.00649231
H     -4.16988676    -1.32043436    -0.69955209
H     -3.61715617    -1.49447877    -2.36359321
H     -2.98910405    -3.44763817    -0.63961967
H     -1.77730716    -3.02739856    -2.64222377
H     -0.80853319    -2.53903325     0.62565178
H     -2.39562921    -2.08888672     1.25054128
      15
Molecule      11481 -1492.42459543   N=C(NC1CC1)C#N
N     -0.19711843     1.15549076    -0.70538450
C     -0.10728379     0.01614734    -0.13000713
N     -1.19394295    -0.66573857     0.34777421
C     -2.49404356    -0.06396840     0.36727066
C     -3.35075838    -0.14844888    -0.86754534
C     -3.68281754    -0.98361709     0.34423408
C      1.15411861    -0.68744115     0.06114146
N      2.17581062    -1.21049246     0.20221261
H      0.71369759     1.47536908    -1.02510095
H     -1.01274216    -1.41978302     0.99142663
H     -2.56342920     0.85139959     0.95011234
H     -3.97498625     0.70524853    -1.10263844
H     -2.92718680    -0.65563136    -1.72568674
H     -3.49053843    -2.04957060     0.28457490
H     -4.54026090    -0.71485611     0.95008704
      16
Molecule      11482 -1632.41380034   O=C(CC1CC1)C#C
O     -0.51678589     0.09155147     1.23275469
C     -0.00008638     1.01750493     0.64604722
C      1.42268776     1.47982103     0.92331434
C      2.38217675     0.98606706    -0.14822393
C      2.59451079     1.76715206    -1.42119774
C      3.68746840     1.70384129    -0.38484109
C     -0.71639634     1.74047379    -0.39555935
C     -1.32098540     2.35319845    -1.23745537
H      1.44902392     2.57506533     0.96273358
H      1.70387178     1.08437711     1.90426554
H      2.40984425    -0.09606460    -0.24093711
H      2.72404476     1.21554089    -2.34541591
H      2.05639585     2.70155121    -1.53610110
H      3.88685462     2.59660582     0.19893542
H      4.56771622     1.10644361    -0.59434580
H     -1.86548403     2.88197558    -1.98177780
      15
Molecule      11483 -1545.95366317   O=C(CC1CC1)C#N
O     -0.63723957     0.21147034     1.19918920
C     -0.00138386     1.02543605     0.57962416
C      1.41127356     1.46048760     0.90375238
C      2.39938442     0.97828690    -0.14738915
C      2.64983429     1.77537551    -1.40556197
C      3.70850140     1.70413321    -0.33680561
C     -0.60180794     1.66828519    -0.61509633
N     -1.08170549     2.18852136    -1.52970764
H      1.43780691     2.55619318     0.95608846
H      1.65198980     1.05695882     1.89159439
H      2.43382178    -0.10270402    -0.24906001
H      2.80677443     1.23050540    -2.32913068
H      2.11512972     2.71011502    -1.53201706
H      3.88634043     2.59038277     0.26334124
H      4.59516237     1.10884400    -0.52229805
      15
Molecule      11484 -1507.01732813   O=C(CC1CN1)C#C
O     -0.56135802     0.03875143    -1.11239675
C     -0.00871177     0.98457272    -0.59677851
C      1.42228445     1.39021473    -0.92725558
C      2.39041747     0.97831967     0.17024980
C      3.59093986     1.80346674     0.45334872
N      2.48765664     1.73755508     1.42555818
C     -0.67928313     1.80363511     0.40263322
C     -1.23104458     2.49934422     1.21608208
H      1.68861759     0.89865027    -1.86797950
H      1.46750983     2.47695313    -1.06793322
H      2.45855756    -0.09806565     0.31468790
H      4.51439667     1.33039773     0.77459328
H      3.72714519     2.71237449    -0.12803126
H      1.91476976     2.57633118     1.37169167
H     -1.73405540     3.09660824     1.93776412
      14
Molecule      11485 -1419.62031933   O=C(CC1CN1)C#N
O     -0.62656399     0.13085693    -1.04521992
C     -0.00777850     1.02123602    -0.52337842
C      1.39255916     1.45556901    -0.90839281
C      2.42040181     0.98421504     0.11099681
C      3.62961926     1.80243265     0.37803029
N      2.58782148     1.65899809     1.40553148
C     -0.60281050     1.78406775     0.60014244
N     -1.05289553     2.41490238     1.45877996
H      1.60528614     1.02505403    -1.89138330
H      1.41982723     2.54952318    -0.98328331
H      2.50226435    -0.09864825     0.17830353
H      4.57286889     1.31622186     0.60854399
H      3.72444428     2.74954212    -0.14778487
H      2.01468298     2.49766917     1.45908929
      14
Molecule      11486 -1444.51738502   O=C(CC1CO1)C#C
O     -0.05168614    -0.11607605     0.19109372
C     -0.00671712     1.08605817     0.05530482
C      1.27644339     1.84193168    -0.27100318
C      2.51441639     0.99224126    -0.12749135
C      3.83396904     1.60132954     0.07322470
O      3.13425648     0.99447175     1.15972200
C     -1.19687793     1.91365669     0.16451114
C     -2.16786492     2.61970065     0.25189948
H      1.17593733     2.21103463    -1.30231584
H      1.34648817     2.73006672     0.36642339
H      2.45731142     0.00972450    -0.59190537
H      4.72749829     1.07746826    -0.26302149
H      3.92536041     2.68614019     0.12287437
H     -3.03740214     3.22587458     0.33442448
      13
Molecule      11487 -1357.01558213   O=C(CC1CO1)C#N
O     -0.06281051    -0.07525721     0.26736854
C      0.01499576     1.10859177     0.06836603
C      1.28725346     1.85834170    -0.27370305
C      2.52300124     0.99954834    -0.16023831
C      3.84012129     1.60053203     0.07836480
O      3.12891909     0.94428753     1.12900862
C     -1.19787905     1.95729667     0.12162764
N     -2.13326351     2.63616415     0.15568458
H      1.16745285     2.24810765    -1.29544793
H      1.36614530     2.73619348     0.37849658
H      2.47073440     0.04071433    -0.67310447
H      4.73501144     1.09061241    -0.27375081
H      3.93035531     2.68160789     0.17829660
      15
Molecule      11488 -1501.83284490   O=C(CN1CC1)C#C
O     -0.45331216     1.71869995    -2.09739312
C      0.00189620     1.83163924    -0.98016344
C      1.43002572     2.31916612    -0.74303942
N      2.04992222     1.67992772     0.40355731
C      2.78992561     0.44887945     0.13558186
C      3.50748682     1.71525208     0.45024193
C     -0.79679850     1.54903776     0.19825193
C     -1.49617752     1.32246055     1.15111690
H      1.97573066     2.18423491    -1.69108147
H      1.37142369     3.39914868    -0.54604092
H      2.69026953    -0.33090130     0.88438703
H      2.83450117     0.09405742    -0.89278920
H      4.03397804     2.20436320    -0.36768003
H      3.94178051     1.87586784     1.43266786
H     -2.11133512     1.12158415     1.99430695
      14
Molecule      11489 -1415.04263775   O=C(CN1CC1)C#N
O     -0.61200231     1.51176734    -1.93062806
C     -0.02496142     1.66908485    -0.89153501
C      1.38113970     2.23715454    -0.78470900
N      2.08303448     1.69073541     0.35783081
C      2.92390672     0.51859909     0.11551491
C      3.53288558     1.85268121     0.37350012
C     -0.68412667     1.33393054     0.38997657
N     -1.26017183     1.07099032     1.35740267
H      1.87308339     2.07853288    -1.75796634
H      1.27186654     3.32252884    -0.64421632
H      2.90304333    -0.23838144     0.89288980
H      2.98039231     0.13324082    -0.90113042
H      3.99888681     2.35828248    -0.47029304
H      3.96559822     2.08468577     1.34176722
      15
Molecule      11490 -1525.95744643   O=C(NC1CC1)C#C
O      0.33014370     0.62350594     1.37948201
C      0.15360911     1.38704876     0.45035608
N      1.12446491     1.74074742    -0.44647508
C      2.42803062     1.14803288    -0.42783673
C      3.59633494     2.01070786    -0.82209702
C      3.41652285     1.59300997     0.61571543
C     -1.13156865     2.03016990     0.19094223
C     -2.20483382     2.53877088     0.00309081
H      0.84666522     2.28496576    -1.24853578
H      2.45564580     0.09926568    -0.71294865
H      4.38597018     1.55495910    -1.40810287
H      3.39093422     3.04610224    -1.07229423
H      3.08132453     2.34339672     1.32098089
H      4.07910385     0.84259685     1.03008035
H     -3.15909128     2.98080022    -0.15010876
      14
Molecule      11491 -1458.15191076   O=C(OC1CC1)C#C
O      0.05286706    -0.01110421    -0.46825833
C      0.04794782     1.13107194    -0.08541544
O      1.13532268     1.82426915     0.30873980
C      2.37218289     1.13101846     0.23280594
C      3.31505031     1.51529745    -0.86705894
C      3.57313761     1.95194688     0.56254657
C     -1.14093276     1.94809864     0.02720015
C     -2.16078590     2.57929088     0.09642234
H      2.29985569     0.09640012     0.54238531
H      3.93060054     0.73788383    -1.30482573
H      2.97547439     2.27569079    -1.56071494
H      3.40124594     2.99562852     0.79900754
H      4.37367572     1.48309990     1.12298124
H     -3.06295537     3.13775175     0.15837253
      13
Molecule      11492 -1370.54594130   O=C(OC1CC1)C#N
O      0.01421267    -0.04845083    -0.41481901
C      0.05070650     1.09873850    -0.06609848
O      1.12637010     1.80496478     0.28809871
C      2.37647539     1.12007604     0.22331876
C      3.31546695     1.51383641    -0.87546968
C      3.56449727     1.95810696     0.55246950
C     -1.14846511     1.93974654     0.04311513
N     -2.12313084     2.55571608     0.10671080
H      2.30614880     0.08781557     0.54008489
H      3.93809809     0.74011450    -1.30935021
H      2.96824225     2.26742969    -1.57264740
H      3.37850531     3.00013628     0.78507491
H      4.36658207     1.49969936     1.11891104
      16
Molecule      11493 -1551.95265370   N=C(NC1CC1)C=O
N     -0.17700387     1.21342658    -0.61480029
C     -0.10010461     0.05005712    -0.09260261
N     -1.19466835    -0.66856151     0.31738600
C     -2.49850904    -0.07785384     0.35094404
C     -3.35512131    -0.14485841    -0.88489604
C     -3.68416205    -1.00048979     0.31467351
C      1.21215668    -0.68019371     0.09983045
O      2.27146552    -0.20698983    -0.21539104
H      0.76850020     1.50770597    -0.86897658
H     -1.02308782    -1.42632863     0.96098976
H     -2.57163140     0.83061277     0.94474354
H     -3.98405787     0.70891299    -1.10712454
H     -2.92928925    -0.63695009    -1.75070823
H     -3.48786984    -2.06486170     0.23793222
H     -4.54440343    -0.74524238     0.92257343
H      1.14372535    -1.69541465     0.55452808
      16
Molecule      11494 -1606.70222736   O=CC(=O)CC1CC1
O     -0.28066105     2.19182566    -0.91368405
C      0.60794162     1.40631984    -0.71072041
C      1.81053753     1.68222990     0.20703121
O      2.60893891     0.78679214     0.36103849
C      1.92342790     3.05887439     0.82275213
C      2.71127973     3.97964535    -0.10183903
C      2.02903425     4.67879647    -1.25327729
C      2.48420418     5.46925906    -0.05310509
H      0.63876837     0.38892751    -1.15487892
H      0.92118159     3.46817446     0.98018923
H      2.43158787     2.96115632     1.78683938
H      3.73246244     3.65111702    -0.27252727
H      2.57798640     4.79035045    -2.18166768
H      0.96500895     4.51263502    -1.37860474
H      1.72500769     5.84210619     0.62642916
H      3.34584037     6.11943492    -0.15587833
      15
Molecule      11495 -1481.96715013   O=CC(=O)CC1CN1
O      0.14544572     1.96789739     1.36701328
C      0.64158419     1.30445851     0.49281335
C      1.35300019     1.89805107    -0.73378434
O      1.81888776     1.12685730    -1.53904069
C      1.43304130     3.40749148    -0.82870364
C      2.60380882     3.94066585    -0.01075747
C      2.49859302     5.25725803     0.66584574
N      2.52757269     4.01590869     1.45389260
H      0.62362355     0.19529216     0.48431689
H      1.56193811     3.67120106    -1.88252853
H      0.50050110     3.84302669    -0.45563892
H      3.57630324     3.62058515    -0.37984993
H      3.37612708     5.88947540     0.76746349
H      1.55974717     5.79794968     0.57189950
H      1.58971021     3.76791097     1.76238302
      14
Molecule      11496 -1418.25987880   O=CC(=O)CC1CO1
O     -0.85735294     1.50823603     0.06883708
C      0.20920987     1.05517937     0.38981416
C      1.53027201     1.82827340     0.26307600
O      2.54780129     1.27777553     0.61133074
C      1.45360166     3.22377582    -0.32228237
C      2.70681660     4.02998718    -0.09112830
C      2.67839421     5.49652597    -0.08463486
O      2.76500771     4.75931951     1.13573185
H      0.34655483     0.03558920     0.80693147
H      1.26145270     3.10603860    -1.39941412
H      0.57359057     3.73578457     0.07934240
H      3.63640287     3.52771790    -0.35395350
H      3.57128283     6.05527620    -0.36060987
H      1.73587950     6.01736684    -0.25043506
      15
Molecule      11497 -1474.64034957   O=CC(=O)CN1CC1
O      0.36654667     1.12772691     1.23329781
C      0.84662313     1.00444746     0.13838069
C      1.10461243     2.18109523    -0.81260203
O      1.36043613     1.93950699    -1.96793671
C      1.04432551     3.58024547    -0.22126017
N      2.34548231     3.82121682     0.39683124
C      3.35930401     4.43635332    -0.45713397
C      2.70224701     5.21746510     0.62834496
H      1.10404110     0.02328577    -0.31376795
H      0.79488376     4.29362570    -1.02224125
H      0.27882578     3.61473026     0.55959239
H      4.36985281     4.06020908    -0.33036472
H      3.08454988     4.67382454    -1.48281166
H      1.98714943     5.98166874     0.32919556
H      3.22324403     5.41915853     1.55943640
      15
Molecule      11498 -1502.95483183   O=CC(=O)NC1CC1
O     -0.73373701     1.44186017    -0.37974498
C      0.29035163     0.98097285     0.05670817
C      1.56888882     1.79659007     0.25992670
O      2.57364655     1.26953404     0.70691947
N      1.42226858     3.08838951    -0.10462867
C      2.47120950     4.05510577    -0.01139846
C      2.60339384     5.13597102    -1.05105026
C      2.15965431     5.48194561     0.35424242
H      0.40755493    -0.07916726     0.35485222
H      0.51009119     3.34693438    -0.45645254
H      3.37033029     3.60039619     0.38447236
H      3.60027608     5.41619503    -1.37209509
H      1.85514459     5.17205012    -1.83598562
H      1.11761826     5.74708550     0.49971606
H      2.84803083     6.00270257     1.01023007
      14
Molecule      11499 -1431.24744228   O=CC(=O)OC1CC1
O     -0.90910314     1.66004460     0.21127328
C      0.10129079     1.18267764    -0.22099328
C      1.44207119     1.91831371    -0.32436665
O      2.41277974     1.37805960    -0.79323155
O      1.37110081     3.15791051     0.16080352
C      2.55660320     3.94054970     0.10335925
C      2.48332377     5.21721918    -0.67857093
C      2.49220358     5.23836141     0.83729144
H      0.18342803     0.14625874    -0.60519463
H      3.45784087     3.34222720     0.09145771
H      3.36778124     5.53275561    -1.22002611
H      1.54189882     5.43732296    -1.16825294
H      1.55704772     5.47180987     1.33285408
H      3.38208054     5.57330610     1.35761304
      15
Molecule      11500 -1492.27399316   NC(=NC1CC1)C#N
N     -0.12390963     1.36377127     0.33159649
C      0.07326345     0.05195366    -0.08393906
N      1.16665313    -0.55826406    -0.32419663
C      2.41080350     0.10827599    -0.20497877
C      3.61920410    -0.77338239     0.04054130
C      3.42619434    -0.14544568    -1.30644113
C     -1.15490355    -0.71076078    -0.19952244
N     -2.15589136    -1.28262591    -0.28766775
H      0.58397873     2.02855471     0.05993330
H     -1.06347168     1.71809259     0.23820361
H      2.44320832     1.09045607     0.26591730
H      4.39489839    -0.38697143     0.69161018
H      3.41822663    -1.83325384     0.13708213
H      3.09756491    -0.78153372    -2.11909843
H      4.06384707     0.68185630    -1.59699188
      16
Molecule      11501 -1558.15934986   NC(C=O)=NC1CC1
N      0.19707992     1.20600018     0.00400996
C     -0.12559261    -0.13063560     0.03919375
C      1.04973551    -1.04720584    -0.06296770
O      2.19329037    -0.65498868    -0.08822036
N     -1.27070398    -0.70271369     0.11472927
C     -2.45551661     0.06558137     0.20191572
C     -3.73048577    -0.60817323    -0.26889668
C     -3.50401584    -0.40468441     1.19788591
H      1.18699808     1.38034651     0.11350205
H     -0.41091239     1.86220403     0.46507334
H      0.76814532    -2.11564490    -0.10571162
H     -2.40055879     1.14083868     0.03242553
H     -4.46431965     0.00828817    -0.77547141
H     -3.61570495    -1.61038080    -0.66353635
H     -3.23797196    -1.26908935     1.79388281
H     -4.07588970     0.35584947     1.71764080
      20
Molecule      11502 -1936.84123410   CC(CC1CC1)C#C
C      0.13974515     1.60719719    -0.01867216
C      0.04645993     0.06831169     0.00506789
C      0.63864544    -0.59724586    -1.26461328
C     -0.09227354    -0.24809733    -2.54431882
C      0.34757354     0.90304088    -3.41727286
C      0.55625667    -0.51724768    -3.87889909
C      0.68960049    -0.46948723     1.20345001
C      1.24241507    -0.90678376     2.17777222
H      1.18463809     1.92832505    -0.07469005
H     -0.39269354     2.01120872    -0.88272022
H     -0.29457305     2.03317221     0.88953777
H     -1.01868314    -0.20266343     0.04855013
H      1.69633400    -0.31778539    -1.35172400
H      0.61907922    -1.68365831    -1.11766337
H     -1.16551532    -0.42345397    -2.50408015
H     -0.41105126     1.50041119    -3.91132417
H      1.22203610     1.46619050    -3.10848900
H      1.56970889    -0.90569521    -3.87691879
H     -0.06081184    -0.89440611    -4.68683474
H      1.71835007    -1.29557043     3.04350190
      19
Molecule      11503 -1855.52039948   CC(CC1CC1)C#N
C     -0.08544369     1.60550550     0.16954540
C     -0.01824725     0.07091956     0.04706647
C      0.78805581    -0.61370592     1.18098721
C      2.25548232    -0.24077876     1.18917610
C      2.77424167     0.90622301     2.02434811
C      3.09029947    -0.51523832     2.41448908
C     -1.37190231    -0.49264844    -0.00764180
N     -2.43929759    -0.93562222    -0.03574269
H      0.92159717     2.02602236     0.14627162
H     -0.66324212     2.03607538    -0.65198581
H     -0.56172478     1.89816805     1.10991622
H      0.46398036    -0.17952545    -0.90753207
H      0.33192697    -0.36018207     2.14579987
H      0.68590015    -1.69922296     1.06632280
H      2.75796574    -0.39656260     0.23673661
H      3.57188830     1.52084182     1.62175644
H      2.06240566     1.44994614     2.63651888
H      2.58812773    -0.92426501     3.28518642
H      4.10301774    -0.87659157     2.27641349
      18
Molecule      11504 -1730.30276747   CC(CC1CN1)C#N
C     -0.01222017     1.48936582    -0.27448561
C      0.01641900    -0.00319354     0.10870540
C      0.69734481    -0.27602808     1.47655630
C      2.16934580     0.06703473     1.48818466
C      3.12052015    -0.73252738     2.29716734
N      3.14660066    -0.81587705     0.82462648
C     -1.34426023    -0.55092675     0.11929779
N     -2.41734513    -0.97999542     0.14311996
H      1.00540287     1.87416147    -0.37249528
H     -0.52486277     1.63504838    -1.22814947
H     -0.53575926     2.07469736     0.48710941
H      0.57292784    -0.54906227    -0.66420568
H      0.17236908     0.29628416     2.25129944
H      0.57062338    -1.33519929     1.72923588
H      2.39997608     1.12145930     1.35163560
H      3.98908655    -0.25821525     2.74444684
H      2.72566885    -1.57497470     2.85955729
H      2.68818955    -1.67585126     0.52892445
      18
Molecule      11505 -1749.21590287   CC(CC1CO1)C#C
C     -0.00355128     1.49825855    -0.25527601
C      0.02994903    -0.00010722     0.10810483
C      0.68523440    -0.27275063     1.48744022
C      2.14164287     0.12070387     1.53818095
C      3.15826498    -0.73489547     2.16293429
O      3.03422758    -0.66811355     0.74168535
C     -1.31540111    -0.57034114     0.07171745
C     -2.42769373    -1.02698717     0.06399916
H      1.00804618     1.90920991    -0.31253637
H     -0.48431540     1.64610936    -1.22534621
H     -0.56875897     2.06534082     0.49119923
H      0.64219678    -0.52057870    -0.64024146
H      0.13292827     0.26883049     2.26546238
H      0.59514864    -1.34020041     1.71089853
H      2.35309617     1.19002310     1.49533685
H      4.06341962    -0.29115634     2.57550239
H      2.85744056    -1.67943960     2.61463500
H     -3.40662658    -1.43759614     0.04299733
      17
Molecule      11506 -1667.55558563   CC(CC1CO1)C#N
C     -0.27603055     1.47689009     0.12830717
C      0.09236368    -0.00362245    -0.09042328
C      0.98470030    -0.24514132    -1.33526542
C      0.27857723     0.11122060    -2.62194616
C      0.30827126    -0.77323559    -3.79336014
O     -0.84889225    -0.70417527    -2.95804262
C      0.75437626    -0.54298905     1.10151053
N      1.28999893    -0.96045708     2.03691106
H      0.62333806     2.08919686     0.24300348
H     -0.84998995     1.85444307    -0.72119998
H     -0.88463988     1.59511399     1.02777070
H     -0.82959386    -0.57948234    -0.23709245
H      1.90680603     0.34123851    -1.24545773
H      1.27134283    -1.30066779    -1.36216247
H      0.11849278     1.17465129    -2.80359795
H      0.18991273    -0.35464976    -4.79153498
H      0.86525556    -1.70777814    -3.74371856
      19
Molecule      11507 -1808.20179295   CC(CN1CC1)C#C
C     -0.13342638     1.58052665    -0.04752819
C     -0.03156252     0.04284498    -0.03667604
C     -1.41035075    -0.65218601     0.02647500
N     -2.11352222    -0.32395721     1.26086294
C     -3.15862562     0.69442561     1.18568454
C     -3.50936391    -0.74346868     1.32840550
C      0.71100719    -0.44285043    -1.19849612
C      1.29992963    -0.83856875    -2.16929042
H      0.86187281     2.02949900    -0.09636992
H     -0.70131529     1.92615889    -0.91735572
H     -0.62888730     1.93422942     0.85941948
H      0.50940528    -0.25468460     0.87120511
H     -1.99334722    -0.39148384    -0.87516323
H     -1.25269203    -1.73563538     0.00664022
H     -3.22680805     1.36766049     2.03553303
H     -3.34962514     1.15887383     0.21956642
H     -3.93505442    -1.23874278     0.45689500
H     -3.83705808    -1.14287238     2.28399806
H      1.83272229    -1.19048368    -3.01756342
      18
Molecule      11508 -1726.61552183   CC(CN1CC1)C#N
C      0.09873876     1.59519367    -0.05216256
C      0.08884614     0.05578566    -0.00728817
C      0.73794499    -0.60357347    -1.24587581
N     -0.01286223    -0.27554447    -2.44911300
C      0.53611707     0.76249043    -3.32122653
C      0.60454735    -0.67026963    -3.71177161
C      0.75421213    -0.43010934     1.20574391
N      1.29265357    -0.81197392     2.15462519
H      1.12180972     1.97773442    -0.11683545
H     -0.46261882     1.94060951    -0.92221402
H     -0.36288683     2.01124165     0.84649884
H     -0.95240228    -0.28637450     0.02905266
H      1.79943887    -0.30536274    -1.30770695
H      0.71359535    -1.69045623    -1.11497566
H     -0.19049188     1.42640561    -3.78038977
H      1.46669817     1.24114116    -3.02086126
H      1.58151186    -1.14925477    -3.67342947
H     -0.07165639    -1.07418992    -4.45942729
      18
Molecule      11509 -1726.52202292   CC(NC1CC1)C#N
C      0.06748370     1.52386753     0.37904709
C      0.02369467     0.01966852     0.03150372
N      0.73873517    -0.88552093     0.93081060
C      2.17407084    -0.79694925     0.89123659
C      2.99273582     0.19464658     1.70019491
C      2.97352435    -1.27580351     2.06260704
C     -1.37800214    -0.42794378    -0.06289534
N     -2.48638957    -0.74838005    -0.12084039
H      1.10276891     1.86965453     0.39185986
H     -0.48915173     2.10802821    -0.35933282
H     -0.37774952     1.70374909     1.36224718
H      0.46509362    -0.11652948    -0.96464009
H      0.38338030    -0.80690198     1.87756382
H      2.56267093    -1.04922120    -0.09277103
H      3.89424665     0.61131238     1.26308897
H      2.45907590     0.87254697     2.35794519
H      2.43004817    -1.56489927     2.95690741
H      3.85696291    -1.87528410     1.87534453
      18
Molecule      11510 -1743.81743890   CC(OC1CC1)C#C
C     -0.47472284     1.44808068    -0.14710952
C     -0.05708772    -0.02551074    -0.02339056
O     -1.17647384    -0.90716082     0.08224918
C     -1.75948640    -0.95131549     1.34931526
C     -2.97382183    -0.10957379     1.66097034
C     -3.09993232    -1.60306632     1.43073483
C      0.73101992    -0.45074241    -1.18056701
C      1.39356060    -0.76246989    -2.13256351
H      0.41062837     2.08029474    -0.25769386
H     -1.11197308     1.58211134    -1.02482675
H     -1.02164855     1.76434954     0.74383755
H      0.56775016    -0.13872004     0.87820983
H     -1.04929277    -1.13572015     2.15678908
H     -3.09590888     0.28017853     2.66603360
H     -3.33830492     0.53727506     0.87161944
H     -3.53533519    -1.92078037     0.49028673
H     -3.31025717    -2.25206449     2.27309321
H      1.97713952    -1.05172016    -2.97133191
      17
Molecule      11511 -1663.77986115   CC(OC1CC1)C#N
C      1.13501697     1.67317635     0.10881116
C      0.28736873     0.47589295    -0.31690957
O      0.93706667    -0.15193298    -1.40479626
C      0.18443784    -1.16053715    -2.02410647
C     -0.86480089    -0.76877117    -3.03245215
C      0.45386662    -1.37360439    -3.47527024
C      0.09839226    -0.47008455     0.80877542
N     -0.05166569    -1.21598180     1.67852892
H      2.13218955     1.34108928     0.40579429
H      1.22770069     2.36059577    -0.73492063
H      0.66904017     2.19422681     0.94843650
H     -0.71504494     0.81349077    -0.62140535
H     -0.00164939    -2.02654354    -1.39163047
H     -1.76799627    -1.36457017    -3.10053901
H     -1.00179927     0.29098512    -3.21785057
H      1.17167093    -0.70460296    -3.93556999
H      0.46860797    -2.38963296    -3.85206509
      18
Molecule      11512 -1731.78745487   NC(CC1CC1)C#N
N     -0.25696206     1.53668220    -0.16087752
C     -0.03926842     0.09652913    -0.01511719
C     -1.36703769    -0.65760906     0.21927349
C     -2.03981233    -0.29880129     1.52550801
C     -3.02394003     0.83618034     1.61577160
C     -3.50927937    -0.58735891     1.71775309
C      0.68014952    -0.49454622    -1.16723696
N      1.23609969    -0.91535541    -2.09002910
H      0.63256029     2.01492573    -0.26885858
H     -0.78492089     1.71855082    -1.01030615
H      0.59640570    -0.05051559     0.86707574
H     -2.04063869    -0.45344633    -0.62296870
H     -1.15409746    -1.73270615     0.18839836
H     -1.41176351    -0.45227161     2.40024796
H     -3.02019828     1.44916342     2.50985383
H     -3.24376747     1.38571264     0.70732953
H     -4.05788564    -0.99920433     0.87657080
H     -3.83841266    -0.95734767     2.68232702
      17
Molecule      11513 -1607.35483721   NC(CC1CN1)C#N
N      0.14188254     1.43523351     0.15113274
C     -0.08618153    -0.00041863    -0.02276113
C     -1.60004184    -0.30943195     0.00115175
C     -2.21901393    -0.01297082     1.34720143
C     -3.42795323    -0.74579239     1.79122878
N     -2.12704763    -0.99922436     2.44009317
C      0.52888870    -0.54087685    -1.25527674
N      1.01325779    -0.92329311    -2.23332878
H      1.13440262     1.62626160     0.24666910
H     -0.17225723     1.93666918    -0.67538113
H      0.38243781    -0.51208349     0.82641406
H     -2.08633622     0.28503361    -0.78334537
H     -1.75663767    -1.36240087    -0.26079322
H     -2.07944036     1.00945676     1.68650377
H     -4.16549488    -0.25347166     2.41833355
H     -3.83516050    -1.50621662     1.12892041
H     -1.74189900    -1.87330945     2.08645174
      16
Molecule      11514 -1542.54440423   NC(CC1CO1)C#N
N     -0.40564866     1.29699460     0.09063184
C      0.06682997    -0.07402654    -0.10141938
C      0.98644637    -0.33129789    -1.32662734
C      0.29670190     0.02439538    -2.62125956
C      0.32050104    -0.86149817    -3.79124625
O     -0.83970006    -0.77842775    -2.96121074
C      0.75629629    -0.52138334     1.12037704
N      1.33458888    -0.87722808     2.05500453
H      0.37323546     1.94876302     0.10134938
H     -1.02110183     1.55986483    -0.67131649
H     -0.82091055    -0.70595925    -0.22310855
H      1.90604855     0.25710601    -1.22162650
H      1.27244929    -1.38823445    -1.33775876
H      0.14923835     1.08997113    -2.80366528
H      0.21083684    -0.44267182    -4.79024798
H      0.86640169    -1.80221083    -3.73802127
      17
Molecule      11515 -1601.96390336   NC(CN1CC1)C#N
N      0.15558523     1.55892960     0.01099997
C      0.08217680     0.09832216    -0.02294462
C      0.72153331    -0.59389812    -1.25146574
N      0.07430621    -0.11995272    -2.46589827
C      0.78721910     0.88326481    -3.25816492
C      0.69072632    -0.52423854    -3.72581046
C      0.67763167    -0.45206918     1.20491662
N      1.17520358    -0.90582979     2.14353882
H      1.12420053     1.86440912    -0.02490737
H     -0.30752868     1.92292976    -0.81559384
H     -0.98157276    -0.16846304    -0.02214639
H      1.81215880    -0.41901612    -1.24757129
H      0.56172690    -1.67496759    -1.17019037
H      0.17158083     1.65697031    -3.70788539
H      1.75740442     1.22236859    -2.89880028
H      1.59616159    -1.12669469    -3.67899698
H      0.00157316    -0.79838894    -4.51897151
      18
Molecule      11516 -1748.89712806   OC(CC1CC1)C#C
O      0.33485073     1.52583662    -0.14892220
C      0.10585164     0.12448675    -0.03315912
C      0.57912574    -0.66051225    -1.27649317
C     -0.12204974    -0.23995736    -2.54859647
C      0.38450705     0.91851768    -3.36582085
C      0.52247660    -0.48838158    -3.89070826
C      0.70840498    -0.41734666     1.18960301
C      1.25226246    -0.84823612     2.17165482
H      1.27942171     1.67417739    -0.02888961
H     -0.98538180     0.03046427     0.03865039
H      1.66426904    -0.52810373    -1.37945749
H      0.41460211    -1.72842073    -1.08531323
H     -1.20301025    -0.35789500    -2.51626839
H     -0.33988649     1.57708163    -3.83152542
H      1.27941970     1.42393526    -3.02058427
H      1.51261473    -0.93315807    -3.90183344
H     -0.10914936    -0.79845591    -4.71583532
H      1.71159472    -1.22762117     3.05093985
      17
Molecule      11517 -1665.99622460   OC(CC1CC1)C#N
O      0.27601726     1.48565017    -0.09374412
C      0.04884671     0.09121479    -0.03160079
C      0.54418589    -0.68059143    -1.27214839
C     -0.12683391    -0.22657159    -2.54888982
C      0.42353798     0.92626376    -3.34704072
C      0.53310241    -0.47867730    -3.88213086
C      0.63688328    -0.48532526     1.19783451
N      1.13108323    -0.92705438     2.14452156
H      1.22774423     1.63551437    -0.12995010
H     -1.03976297    -0.01552715     0.04156839
H      1.63286358    -0.56058215    -1.34996902
H      0.36336284    -1.74911908    -1.10057228
H     -1.21056918    -0.31698311    -2.53361597
H     -0.27649010     1.60843490    -3.81553719
H      1.32916761     1.40397585    -2.98923259
H      1.51159440    -0.94822455    -3.88216096
H     -0.09412597    -0.76603529    -4.71838978
      17
Molecule      11518 -1624.28567019   OC(CC1CN1)C#C
O     -0.33636352     1.29988810     0.05327713
C      0.02965568    -0.07352469    -0.05341637
C      0.87569842    -0.33761873    -1.31912443
C      0.14164334     0.03755256    -2.58513552
C      0.46994507    -0.62298351    -3.87033996
N     -0.81491096    -0.90159731    -3.20101859
C      0.71843823    -0.54516012     1.15087096
C      1.32480308    -0.89978631     2.12665191
H      0.44250247     1.78431498     0.34970401
H     -0.92412225    -0.60593042    -0.15425861
H      1.80761447     0.23706641    -1.23297357
H      1.16044349    -1.39691464    -1.34609201
H     -0.20426723     1.06756302    -2.60853808
H      0.39028585    -0.07432261    -4.80452514
H      1.23783457    -1.39321472    -3.86476915
H     -0.76049730    -1.80408912    -2.73261943
H      1.83945886    -1.22146554     2.99841879
      16
Molecule      11519 -1540.86644391   OC(CC1CN1)C#N
O     -0.33117799     1.30025855     0.08029977
C      0.03838942    -0.05840963    -0.06110928
C      0.88741811    -0.31923219    -1.32325926
C      0.13855611     0.03811350    -2.58607971
C      0.46369394    -0.63308216    -3.86657690
N     -0.81339733    -0.91478255    -3.18490336
C      0.73903604    -0.54871827     1.14419122
N      1.31773420    -0.91015192     2.07687222
H      0.46741571     1.81677485     0.24114991
H     -0.90798770    -0.60414830    -0.14608979
H      1.81211938     0.26817397    -1.24435421
H      1.18660389    -1.37436424    -1.34374561
H     -0.21541301     1.06529317    -2.61785744
H      0.37359209    -0.09218343    -4.80400284
H      1.23785655    -1.39675410    -3.85893397
H     -0.75181562    -1.81406899    -2.71123579
      16
Molecule      11520 -1561.79827727   OC(CC1CO1)C#C
O     -0.29485622     1.32851331     0.04716906
C      0.04084391    -0.05366075    -0.06506294
C      0.90069551    -0.32625988    -1.31833751
C      0.18169334     0.08907219    -2.57775735
C      0.33997450    -0.64262914    -3.83928706
O     -0.83248987    -0.81112010    -3.04124020
C      0.69490669    -0.55125786     1.14675011
C      1.27271606    -0.92568732     2.13235873
H      0.47761198     1.78595125     0.39781574
H     -0.91883661    -0.56715357    -0.19671714
H      1.84633823     0.22302633    -1.22487150
H      1.14087484    -1.39337398    -1.36554726
H     -0.10822390     1.13806674    -2.62103119
H      0.19159529    -0.12794710    -4.78760323
H      1.00575775    -1.50428850    -3.87989362
H      1.76103780    -1.26664411     3.01188614
      15
Molecule      11521 -1478.33261528   OC(CC1CO1)C#N
O     -0.31096491     1.31449133     0.07216478
C      0.04044825    -0.04889302    -0.08197230
C      0.92182782    -0.30323192    -1.32165403
C      0.19921348     0.09995225    -2.58422726
C      0.33490001    -0.66466129    -3.82869937
O     -0.83145611    -0.79485370    -3.01322015
C      0.69121615    -0.57211626     1.13564881
N      1.23314866    -0.95373814     2.08225557
H      0.48311175     1.80819897     0.30850714
H     -0.90726885    -0.58073662    -0.21854347
H      1.85756000     0.26115627    -1.22016703
H      1.18068645    -1.36602376    -1.36592475
H     -0.07362813     1.15247765    -2.64910952
H      0.18316635    -0.16988461    -4.78654077
H      0.98692871    -1.53689715    -3.85445696
      17
Molecule      11522 -1620.24764676   OC(CN1CC1)C#C
O      0.19845739     1.48895065    -0.12953088
C      0.07127692     0.07142575    -0.04806691
C      0.71346797    -0.63877893    -1.25465761
N      0.00510874    -0.30172173    -2.47656992
C      0.46843313     0.87304742    -3.20526823
C      0.73566338    -0.49460440    -3.72639920
C      0.61578513    -0.44729023     1.20918771
C      1.11386575    -0.85193959     2.22592063
H      1.09359328     1.71399114     0.14756573
H     -1.00710313    -0.11892248    -0.09228780
H      1.78806090    -0.37718257    -1.28925301
H      0.64571119    -1.72160895    -1.10063434
H     -0.30893873     1.49216287    -3.64245415
H      1.31019790     1.42586571    -2.79475789
H      1.76047290    -0.85880124    -3.66708269
H      0.15726148    -0.89998104    -4.55156272
H      1.53119736    -1.21257126     3.13367820
      16
Molecule      11523 -1536.93070452   OC(CN1CC1)C#N
O      0.20247464     1.49208160    -0.10253627
C      0.12131532     0.08041145    -0.04769873
C      0.77694873    -0.61770253    -1.25294743
N      0.03597658    -0.31021318    -2.46064368
C      0.46131949     0.86024417    -3.22106208
C      0.73969731    -0.51134850    -3.72521956
C      0.69234483    -0.43728540     1.21257390
N      1.17629381    -0.82520262     2.18761404
H      1.12431510     1.74763936     0.01943318
H     -0.94845789    -0.15134175    -0.06757436
H      1.84187925    -0.32065976    -1.30250714
H      0.74881467    -1.70099798    -1.08917648
H     -0.33772793     1.45832771    -3.64756147
H      1.30538988     1.43386682    -2.84424495
H      1.77150629    -0.85699531    -3.68499318
H      0.14693087    -0.94085611    -4.52714353
      20
Molecule      11524 -1911.66241666   CC(CC1CC1)C=O
C     -0.09413089     1.57872969    -0.08572062
C      0.00600679     0.04702306     0.00267832
C     -1.37253425    -0.64848984     0.11444051
C     -2.15196823    -0.28444600     1.36210885
C     -3.16608142     0.83449316     1.36038582
C     -3.62404694    -0.59958830     1.44817336
C      0.71073233    -0.48285044    -1.23013560
O      1.70281300    -1.16444485    -1.23071942
H      0.89887967     2.03474576    -0.14587619
H     -0.66032969     1.88602788    -0.97285120
H     -0.60293143     1.98487127     0.79092149
H      0.62018647    -0.23862415     0.86412096
H     -1.97563029    -0.40922783    -0.77262993
H     -1.21300623    -1.73455589     0.09519503
H     -1.59164288    -0.41135184     2.28560444
H     -3.25126981     1.45926359     2.24280158
H     -3.33796828     1.36171038     0.42766061
H     -4.09908903    -1.03320794     0.57395487
H     -4.02056419    -0.95932892     2.39101174
H      0.21754438    -0.19041885    -2.19001007
      18
Molecule      11525 -1723.63045929   CC(CC1CO1)C=O
C      0.19758614     1.49285156     0.12168802
C     -0.07866956    -0.01526532    -0.00030174
C     -1.58528794    -0.34765441    -0.12653217
C     -2.39036699     0.06184650     1.08444141
C     -3.43239709    -0.80178903     1.65402129
O     -2.15401794    -0.68463847     2.28091000
C      0.63185443    -0.55549001    -1.22648332
O      1.42602164    -1.45905635    -1.23240593
H      1.27165578     1.68866083     0.19311729
H     -0.18735921     2.03887843    -0.74758974
H     -0.27286914     1.90901897     1.01594831
H      0.32273018    -0.54552642     0.86863081
H     -2.00253921     0.14740069    -1.01449432
H     -1.69931545    -1.42732186    -0.27379958
H     -2.48840853     1.13533578     1.25157500
H     -4.26486511    -0.36097962     2.20073389
H     -3.63941534    -1.76634126     1.19210463
H      0.34982129    -0.03504210    -2.17520026
      19
Molecule      11526 -1782.21223327   CC(CN1CC1)C=O
C     -0.00214049     1.57301372     0.11882520
C     -0.01400959     0.03981145     0.01371278
C      0.75429495    -0.64867866     1.16117588
N      2.15557657    -0.24543318     1.18974406
C      2.53992069     0.76402452     2.17398753
C      2.91130109    -0.66287433     2.36674181
C     -1.44534249    -0.46193764     0.03005813
O     -1.93607345    -1.19384228    -0.78967411
H      1.02243978     1.94861632     0.08556397
H     -0.55604021     2.02603399    -0.70910332
H     -0.46025382     1.91222677     1.05542889
H      0.43196553    -0.27554442    -0.93422391
H      0.24693575    -0.44993792     2.12479367
H      0.72404640    -1.73254900     0.99999066
H      3.27847783     1.48941891     1.84505013
H      1.76336842     1.16643517     2.82276820
H      2.38204981    -1.21209355     3.14414528
H      3.92560839    -1.00296239     2.17929788
H     -2.04517089    -0.09394204     0.89850537
      18
Molecule      11527 -1721.52955758   CC(OC1CC1)C=O
C      0.05539242     1.34877984     0.31262578
C      0.07496126    -0.14537582    -0.00454441
O      0.72764937    -0.95090658     0.96320978
C      2.12280887    -0.91151131     0.92376160
C      2.87937576     0.03197816     1.82476148
C      2.83108051    -1.45459427     2.12040380
C     -1.33205625    -0.72305907    -0.13296374
O     -2.27020266    -0.12411312    -0.58795729
H      1.05581439     1.78079254     0.24624847
H     -0.60220333     1.85445611    -0.39861966
H     -0.33442021     1.51428079     1.32116928
H      0.55057601    -0.30108448    -0.99144611
H      2.53913452    -1.11941207    -0.06298084
H      3.80559274     0.46656190     1.46448482
H      2.28946402     0.67755757     2.46467468
H      2.20407517    -1.77249558     2.94551971
H      3.72195652    -2.05291618     1.96809074
H     -1.40816703    -1.77342660     0.22357627
      19
Molecule      11528 -1804.69527004   CN(CC1CC1)C=O
C     -0.32550568     1.34434412    -0.10630311
N      0.05881793    -0.04904632     0.03138359
C      0.09059010    -0.64067028     1.35946204
C     -1.27496797    -0.83408331     1.99010461
C     -2.11357784    -2.02623545     1.61050446
C     -1.48011769    -1.95493309     2.97782005
C      0.36484704    -0.77732504    -1.07984253
O      0.34183704    -0.37155378    -2.22319888
H      0.30072625     1.97864959     0.53250418
H     -0.18791818     1.62489180    -1.15063169
H     -1.37454099     1.50326453     0.16946734
H      0.59008563    -1.61261545     1.27732143
H      0.71679702    -0.01480328     2.01102485
H     -1.81386520     0.08555622     2.19906079
H     -3.18694644    -1.89764571     1.53026629
H     -1.69883407    -2.72929917     0.89513075
H     -0.63986079    -2.61089833     3.18260142
H     -2.11729404    -1.77449930     3.83615740
H      0.65547176    -1.81449085    -0.81833089
      18
Molecule      11529 -1679.61255256   CN(CC1CN1)C=O
C     -0.26754001     1.34270574     0.16969057
N     -0.03644246    -0.07882921    -0.03016440
C     -0.07454151    -0.96454932     1.11836754
C     -1.43675682    -1.05379472     1.77648295
C     -1.54034298    -1.44364638     3.20332631
N     -1.85962433    -0.06849397     2.78556878
C      0.25383627    -0.54832147    -1.27924073
O      0.32489798     0.12086433    -2.28757690
H      0.46016243     1.75469573     0.88106029
H     -0.14720324     1.83508052    -0.79521627
H     -1.27511127     1.53001434     0.55412782
H      0.23279953    -1.96026539     0.77820614
H      0.66434986    -0.63809597     1.86790044
H     -2.23773225    -1.34606851     1.10007580
H     -2.38675149    -2.02981864     3.54808128
H     -0.61627806    -1.62071109     3.74921418
H     -1.08261401     0.54697431     3.01763159
H      0.42233369    -1.64363221    -1.27304733
      17
Molecule      11530 -1616.79383464   CN(CC1CO1)C=O
C     -0.24254243     1.33973658     0.20125433
N     -0.03354766    -0.08035631    -0.04340510
C     -0.05128360    -0.99024850     1.08479536
C     -1.41701806    -1.12331072     1.72452514
C     -1.56567522    -1.42673690     3.15261870
O     -1.78838865    -0.10582431     2.65819564
C      0.22600770    -0.52409463    -1.30818614
O      0.27543626     0.16467497    -2.30443420
H      0.51791695     1.72506026     0.89107945
H     -0.16198482     1.85288912    -0.75671865
H     -1.22652920     1.52365051     0.64143806
H      0.27600165    -1.97524833     0.73214188
H      0.66204508    -0.65502800     1.85042342
H     -2.21793040    -1.41785274     1.04458080
H     -2.45158374    -1.95395777     3.50180453
H     -0.67770922    -1.54942187     3.77176353
H      0.39187813    -1.62012254    -1.32837632
      18
Molecule      11531 -1728.46918480   OC(CC1CC1)C=O
O      0.27627300     1.53640551    -0.19905546
C      0.05295573     0.16016176    -0.05823136
C      0.60137397    -0.63781177    -1.25911084
C     -0.11534101    -0.32087158    -2.55371827
C      0.25958590     0.89639559    -3.35654989
C      0.59847102    -0.47902762    -3.87403218
C      0.66382479    -0.34032839     1.23390824
O      1.24851279     0.39597551     1.99184549
H      0.75131290     1.80525429     0.60335756
H     -1.03210870    -0.04807299     0.01831305
H      1.67030857    -0.41192249    -1.35709691
H      0.51587642    -1.71150578    -1.04043713
H     -1.17100746    -0.58326834    -2.54860405
H     -0.53185114     1.45175453    -3.84707096
H      1.06271223     1.51471861    -2.97375286
H      1.63832508    -0.78938524    -3.85280719
H      0.03907076    -0.86850446    -4.71745559
H      0.54595301    -1.42285579     1.44755737
      17
Molecule      11532 -1603.42286287   OC(CC1CN1)C=O
O     -0.22378466     1.37749941     0.00081734
C      0.04077869     0.00428485    -0.07861133
C      0.88678621    -0.32598204    -1.32640892
C      0.16897067     0.03889617    -2.60612775
C      0.46579027    -0.68034264    -3.86690165
N     -0.83112655    -0.87324714    -3.18867643
C      0.73844344    -0.47316090     1.17754861
O      1.01385108     0.28085464     2.07920993
H      0.11645638     1.66101917     0.86417693
H     -0.90521987    -0.56517211    -0.14718675
H      1.82946654     0.23092587    -1.25478237
H      1.13448553    -1.39673640    -1.33310655
H     -0.12281318     1.08421042    -2.66299606
H      0.41192378    -0.16178019    -4.81974466
H      1.19615387    -1.48555397    -3.83298180
H     -0.82112489    -1.76069736    -2.68939308
H      0.98620570    -1.55388733     1.22397600
      16
Molecule      11533 -1541.24922468   OC(CC1CO1)C=O
O     -0.17333885     1.41190748     0.00147080
C      0.04626107     0.03028048    -0.09013518
C      0.90988451    -0.31389029    -1.32094688
C      0.21292723     0.09259262    -2.59689023
C      0.32966368    -0.69277145    -3.83008899
O     -0.84855144    -0.76749426    -3.02421697
C      0.69353020    -0.48728769     1.17583030
O      0.97102839     0.24639152     2.09392851
H      0.15820030     1.67183078     0.87567525
H     -0.91296523    -0.50721885    -0.20073423
H      1.86779907     0.21353725    -1.23729078
H      1.10921188    -1.39158282    -1.34636565
H     -0.01573597     1.15449758    -2.67635198
H      0.20578747    -0.20762449    -4.79709063
H      0.94756433    -1.59033270    -3.83862652
H      0.90232676    -1.57607780     1.21409866
      17
Molecule      11534 -1600.02929167   OC(CN1CC1)C=O
O      1.44944002     1.54443996     0.57411592
C      0.57152928     0.71869352    -0.13781228
C      1.27606838     0.12264216    -1.37222099
N      0.31565863    -0.57226125    -2.21711805
C     -0.29654553     0.21561177    -3.28617315
C      0.72689313    -0.81971367    -3.59426260
C      0.03249792    -0.37882643     0.75914537
O      0.33527235    -0.43476697     1.92844207
H      1.44190390     1.20329914     1.48326669
H     -0.30404148     1.29048102    -0.49717773
H      1.79579596     0.94678216    -1.88942034
H      2.04198315    -0.58992082    -1.04449613
H     -1.34899751     0.02411996    -3.47276501
H      0.00453327     1.25735062    -3.38599242
H      1.71113877    -0.46936314    -3.90068260
H      0.43489395    -1.78008382    -4.00872285
H     -0.63707898    -1.11808951     0.28388169
      19
Molecule      11535 -1791.13102536   CN=C(C)OC1CC1
C     -0.32417618     1.35046208    -0.11602955
N     -0.09444912    -0.07869227     0.00015131
C      0.62913516    -0.64779645    -0.86873574
C      1.31227185    -0.02923038    -2.06193215
O      0.89423085    -1.97829806    -0.80122771
C      0.30975342    -2.68912423     0.26741239
C     -0.95895741    -3.44262955     0.00738392
C      0.36370975    -4.17586016     0.13969628
H      0.60161610     1.93442798    -0.00740656
H     -0.77646203     1.63301767    -1.07802548
H     -1.00763080     1.66885585     0.67552951
H      2.00099972     0.75928532    -1.74104760
H      1.86716857    -0.78102983    -2.62278095
H      0.57431475     0.43833690    -2.72210997
H      0.44932856    -2.21217024     1.22994556
H     -1.68723995    -3.51395526     0.80726177
H     -1.38066146    -3.36420412    -0.98809582
H      0.80197655    -4.57346662    -0.76873251
H      0.55584213    -4.76187352     1.03130342
      20
Molecule      11536 -1920.35781537   CCC(=O)CC1CC1
C      0.25824238     1.51373697     0.17893466
C      0.30452113     0.00289517    -0.03406874
C      0.91058081    -0.40949251    -1.37020413
O      1.44382738     0.38888406    -2.10628957
C      0.78433200    -1.88746170    -1.73624370
C      1.69032130    -2.31430301    -2.86621488
C      3.05149252    -2.89067063    -2.57328943
C      1.95556485    -3.77598921    -3.11667797
H      1.25734855     1.94701060     0.09206325
H     -0.37007547     1.99603491    -0.57487301
H     -0.14315727     1.75464816     1.16725081
H      0.89892055    -0.48616291     0.75158669
H     -0.69395749    -0.44775320     0.04732118
H      0.95250401    -2.49941440    -0.84035819
H     -0.27264645    -2.05093934    -2.00023489
H      1.62760217    -1.67295035    -3.73844651
H      3.87468222    -2.62449744    -3.22650695
H      3.33684172    -3.02064618    -1.53395741
H      1.50786787    -4.49900579    -2.44200410
H      2.02876038    -4.11793194    -4.14318708
      19
Molecule      11537 -1794.11734292   CCC(=O)CC1CN1
C     -0.53826310     1.17619209    -0.38925795
C     -0.12722018    -0.23247270    -0.80988246
C      1.36858139    -0.38242676    -1.05313994
O      2.13741206     0.54119856    -0.91647735
C      1.86772636    -1.76135073    -1.49679255
C      1.42614473    -2.11158829    -2.90641175
C      1.32920632    -3.52515840    -3.34277050
N      0.10761330    -2.71512843    -3.17040535
H     -0.02870499     1.47368494     0.53069616
H     -0.26989702     1.90524478    -1.15788953
H     -1.61754336     1.23045148    -0.22217825
H     -0.41655946    -0.97293023    -0.05007737
H     -0.64919357    -0.54375519    -1.72471688
H      2.96032209    -1.73980214    -1.43971401
H      1.50132995    -2.53031179    -0.80334949
H      1.70765976    -1.37291667    -3.65482551
H      1.55850659    -3.79796663    -4.36868363
H      1.54758686    -4.29766326    -2.60953681
H     -0.33825091    -2.96611318    -2.29055618
      18
Molecule      11538 -1732.37229370   CCC(=O)CC1CO1
C     -0.58826212     1.14698574    -0.47666398
C     -0.07308399    -0.28309645    -0.60704071
C      1.35919089    -0.37709681    -1.10092277
O      2.05795527     0.59255116    -1.28745771
C      1.87214860    -1.78709876    -1.40969621
C      1.56586333    -2.13874154    -2.85300436
C      1.18076302    -3.49377148    -3.26380674
O      0.20351414    -2.45537943    -3.15701291
H      0.03877006     1.72728017     0.20494143
H     -0.57318253     1.65638589    -1.44388473
H     -1.61422458     1.15600791    -0.09853842
H     -0.11928421    -0.81202360     0.35655137
H     -0.68970825    -0.88643662    -1.28709765
H      2.95606710    -1.79692358    -1.26029407
H      1.40690091    -2.52791598    -0.75197972
H      2.04387150    -1.49237710    -3.58964839
H      1.38942989    -3.83515567    -4.27643199
H      1.11164810    -4.27979376    -2.51285590
      19
Molecule      11539 -1787.19779601   CCC(=O)CN1CC1
C     -0.28666204     0.92809853    -1.34671912
C      0.15064010     0.20014333    -0.06207202
C      1.18884457    -0.87836850    -0.31716288
O      2.32280132    -0.80046278     0.09744650
C      0.76713298    -2.09563427    -1.15630492
N      1.10338245    -1.83941533    -2.55600868
C      2.49417336    -2.09512008    -2.92765067
C      1.41073177    -3.01648624    -3.36678411
H      0.55701642     1.46043859    -1.79511677
H     -0.66953312     0.23102878    -2.09563236
H     -1.06750404     1.65879607    -1.11752160
H      0.57615611     0.90503338     0.65704377
H     -0.72559207    -0.27229631     0.40214048
H      1.29198404    -2.97403828    -0.74575452
H     -0.31267547    -2.26838604    -1.09068107
H      2.92880993    -1.38635716    -3.62609024
H      3.16793929    -2.43867082    -2.14698982
H      1.35767507    -3.99145287    -2.88553539
H      1.04214437    -2.99186096    -4.38807705
      19
Molecule      11540 -1812.23730635   CCC(=O)NC1CC1
C      0.12013687     1.47023326     0.17801071
C     -0.13948088     0.00049870    -0.15620326
C      0.55951581    -0.42388790    -1.44742996
O      0.73955134     0.34374521    -2.37742737
N      0.94269971    -1.73495587    -1.48591161
C      1.55228845    -2.32771679    -2.63908167
C      2.57258918    -3.42132124    -2.48690032
C      1.20278418    -3.72969567    -3.05952182
H      1.17172747     1.63743942     0.43015553
H     -0.11609742     2.09390788    -0.68624361
H     -0.48954133     1.79051828     1.02743077
H      0.15670619    -0.65153960     0.67416514
H     -1.21511767    -0.16129307    -0.30801133
H      0.76447128    -2.31584256    -0.68279719
H      1.70147971    -1.57850312    -3.40539097
H      3.43166926    -3.42221855    -3.14862207
H      2.78637877    -3.77668317    -1.48362064
H      0.51370818    -4.28766024    -2.43325182
H      1.11195540    -3.94375429    -4.11869718
      18
Molecule      11541 -1747.90252555   CCC(=O)OC1CC1
C      0.05641056     1.41185009     0.18242685
C     -0.09174792    -0.06098071    -0.19075851
C      0.72063174    -0.44068143    -1.41198745
O      1.40109174     0.30810440    -2.06482775
O      0.56785750    -1.75884990    -1.68919925
C      1.28503615    -2.24944717    -2.80782194
C      2.49501197    -3.09419750    -2.54627939
C      1.19819947    -3.72404096    -3.02013578
H      1.09864992     1.65719922     0.40163171
H     -0.26419603     2.05730622    -0.63903096
H     -0.54717430     1.64591886     1.06365015
H      0.21531874    -0.71834610     0.63132874
H     -1.13746620    -0.32098532    -0.39399393
H      1.28401523    -1.56715675    -3.64836373
H      3.33030194    -3.01950167    -3.23316674
H      2.76847862    -3.25145928    -1.50925680
H      0.62896784    -4.29013490    -2.29175999
H      1.13046889    -4.09313816    -4.03711382
      19
Molecule      11542 -1811.97186984   CNC(=O)CC1CC1
C      0.93371939     1.11242371     0.02489983
N      0.96024622    -0.18145027    -0.62575933
C     -0.10655033    -0.67768490    -1.31496764
O     -1.15436620    -0.07095499    -1.45380374
C      0.07938376    -2.08481621    -1.89461187
C      1.49938769    -2.55081772    -2.13671394
C      2.30067985    -3.21498902    -1.03271540
C      1.80930321    -4.02256595    -2.20726756
H      1.73643991     1.76069958    -0.34414850
H     -0.02954708     1.57012098    -0.20347345
H      1.03466192     1.01879465     1.11261981
H      1.78085025    -0.75843664    -0.54524129
H     -0.42603568    -2.77823441    -1.20923082
H     -0.50152180    -2.10373402    -2.82185405
H      2.06865789    -1.92117774    -2.81592159
H      3.36330189    -3.00841159    -0.96131047
H      1.81283308    -3.37076642    -0.07553314
H      0.99483247    -4.71851441    -2.03577649
H      2.53613918    -4.36080930    -2.93701366
      18
Molecule      11543 -1687.52356444   CNC(=O)CC1CN1
C     -0.56719880     1.01768128    -0.70615511
N      0.03316948    -0.23819022    -1.11188988
C      1.23830068    -0.65589543    -0.62997447
O      1.90047788    -0.01906953     0.17011770
C      1.72081037    -2.02315149    -1.13818953
C      1.06094015    -2.53536917    -2.39463253
C      0.82849234    -3.97846019    -2.62840806
N     -0.31432563    -3.08863383    -2.33876349
H      0.11936177     1.49673367    -0.00742345
H     -0.72528010     1.67866230    -1.56555915
H     -1.53056990     0.85714646    -0.20902600
H     -0.45938336    -0.82377233    -1.76792060
H      2.80305997    -1.93147972    -1.27341079
H      1.57619346    -2.73911318    -0.31808913
H      1.21739816    -1.91339722    -3.27434505
H      0.85435826    -4.37667954    -3.63830617
H      1.14186255    -4.67747338    -1.85749711
H     -0.58165196    -3.21240658    -1.36350806
      17
Molecule      11544 -1625.80110556   CNC(=O)CC1CO1
C      0.94386367     1.00672468    -0.10948305
N      0.85431643    -0.33903060     0.41999847
C     -0.09093499    -0.70692569     1.32826451
O     -0.94850499     0.04181090     1.76194022
C     -0.01272407    -2.18338445     1.74605565
C      1.36156418    -2.62545404     2.19337778
C      1.92452261    -3.92800125     1.81578950
O      2.36472157    -2.73000095     1.16845966
H      0.83621904     1.01349531    -1.20004043
H      0.13308210     1.58726912     0.33198913
H      1.90092570     1.47473324     0.14777016
H      1.54257627    -1.02648484     0.15166916
H     -0.73348417    -2.31942624     2.55565667
H     -0.33332651    -2.80204416     0.89958378
H      1.72924602    -2.16002336     3.10822317
H      2.66694932    -4.40618220     2.45204888
H      1.33586841    -4.60391887     1.19740736
      18
Molecule      11545 -1684.73742240   CNC(=O)CN1CC1
C      0.02715238     1.30109526    -0.77937207
N      0.22320468    -0.11522869    -1.00049624
C      0.89347873    -0.90912148    -0.12819068
O      1.40243776    -0.52730422     0.91158570
C      0.93826119    -2.38760922    -0.53169317
N      0.64095711    -2.60559209    -1.94281485
C      1.79037824    -2.74498112    -2.83651470
C      0.95741336    -3.92534461    -2.47892053
H      0.53830946     1.56100294     0.14881228
H      0.44785761     1.89493633    -1.59874211
H     -1.03616360     1.54918337    -0.68149779
H     -0.15600187    -0.57107095    -1.81733176
H      1.91979183    -2.77811573    -0.22306064
H      0.18182294    -2.90939074     0.06719881
H      1.69219970    -2.27733218    -3.81158638
H      2.78305223    -2.68011392    -2.39524800
H      1.39354613    -4.65525504    -1.79978732
H      0.24154072    -4.33147826    -3.18749508
      18
Molecule      11546 -1697.78648180   CNC(=O)NC1CC1
C      0.11068064     1.33597789     0.15739361
N     -0.25167353     0.03057057    -0.36320638
C      0.67551318    -0.70463721    -1.07809608
O      1.74443756    -0.25924061    -1.45149031
N      0.26374186    -2.00737241    -1.33784699
C      1.02286432    -2.80474499    -2.25728699
C      2.20810934    -3.56632128    -1.73491963
C      0.94142670    -4.29991498    -2.10068763
H      0.84848368     1.76927206    -0.51815187
H     -0.77072071     1.98292625     0.19466969
H      0.55465880     1.28696246     1.16098282
H     -0.93932813    -0.48924586     0.15914157
H     -0.73462604    -2.15969571    -1.35683667
H      1.10674779    -2.40994057    -3.26762060
H      3.07186135    -3.65922399    -2.38250489
H      2.43725478    -3.45277231    -0.68247364
H      0.33285016    -4.68272235    -1.28863688
H      0.92582511    -4.90488892    -3.00002559
      17
Molecule      11547 -1634.81841663   CNC(=O)OC1CC1
C     -0.15275836     1.31770345    -0.05125724
N      0.27382158    -0.06320841     0.00451778
C      0.69357480    -0.64841476     1.15705144
O      0.72766107    -0.12991212     2.24996224
O      1.08820441    -1.92885357     0.89243952
C      1.49260113    -2.67741539     2.01989828
C      0.52932992    -3.67483125     2.58845431
C      1.72125229    -4.13018319     1.76587398
H      0.51356923     1.92314525    -0.67706924
H     -1.17286907     1.40451439    -0.44178592
H     -0.12972593     1.70847619     0.96667164
H      0.32683480    -0.61260374    -0.83640343
H      2.14108972    -2.12674232     2.68967665
H      0.53181093    -3.83752696     3.66019995
H     -0.44557579    -3.73759164     2.11880877
H      1.52099652    -4.48938347     0.76288244
H      2.55378524    -4.61418967     2.26360296
      18
Molecule      11548 -1746.06392280   COC(=O)CC1CC1
C      0.21467581     1.28625041     0.23409592
O      0.12128837    -0.11930672    -0.02776895
C      0.64594336    -0.52261569    -1.20462822
O      1.17609964     0.22430631    -1.98757375
C      0.44102736    -2.01342479    -1.40194005
C      1.35698802    -2.59515602    -2.45286393
C      2.69834362    -3.15942882    -2.06211650
C      1.58947442    -4.08229673    -2.50818726
H      1.25970208     1.60537086     0.26085103
H     -0.30525155     1.85929714    -0.53799684
H     -0.25598546     1.43982861     1.20534056
H      0.56252345    -2.51791449    -0.43786610
H     -0.61305600    -2.15349028    -1.68087581
H      1.32136566    -2.07053845    -3.40154106
H      3.53794209    -2.99807522    -2.72852906
H      2.96289370    -3.16009525    -1.00938801
H      1.11274035    -4.70127080    -1.75473491
H      1.66964323    -4.55463830    -3.48092218
      17
Molecule      11549 -1620.55073383   COC(=O)CC1CN1
C     -0.24151700     0.87013627     0.89613064
O     -0.50726322    -0.46722003     0.45076357
C     -1.37857802    -0.57103755    -0.57827887
O     -1.88453516     0.37540090    -1.12337464
C     -1.64599216    -2.02976707    -0.89802060
C     -2.71523026    -2.59320602     0.02483204
C     -2.59681300    -3.97707237     0.54592700
N     -2.41607743    -2.82421892     1.44434780
H      0.47987313     0.77556856     1.70765072
H      0.17251718     1.47034094     0.08236986
H     -1.15875537     1.34529424     1.25255824
H     -1.97596966    -2.09028382    -1.93819303
H     -0.71933173    -2.60047338    -0.78352409
H     -3.70881581    -2.18425865    -0.14607080
H     -3.48777825    -4.56948690     0.73362033
H     -1.72449591    -4.55493423     0.24964221
H     -1.42717017    -2.65582984     1.61441336
      16
Molecule      11550 -1557.71883821   COC(=O)CC1CO1
C      0.04543412     1.25316826     0.36664655
O     -0.10419802    -0.15850849     0.15948809
C     -1.33878602    -0.55880015    -0.19603397
O     -2.27521839     0.18756564    -0.33227534
C     -1.38033228    -2.05831009    -0.43206146
C     -2.73026013    -2.64223259    -0.09055164
C     -2.88552166    -4.05817349     0.25659786
O     -2.91667202    -3.04827138     1.26673693
H      1.08840582     1.40253679     0.64535278
H     -0.19058921     1.80393163    -0.54732490
H     -0.61810837     1.59576961     1.16425512
H     -1.16856711    -2.21859730    -1.49800033
H     -0.58892727    -2.55109903     0.13678661
H     -3.57798480    -2.10941171    -0.51799461
H     -3.83195797    -4.56171721     0.06522003
H     -2.01105232    -4.70818534     0.27273635
      17
Molecule      11551 -1614.96840959   COC(=O)CN1CC1
C      0.07133094     1.39499998     0.05170600
O      0.34694182    -0.00965947    -0.02178658
C      0.65906881    -0.59674352     1.15184317
O      0.73124518    -0.01148987     2.19994966
C      0.85373410    -2.09197222     0.94968004
N      1.65226183    -2.66374547     2.01260708
C      0.94920867    -2.99086714     3.24622799
C      1.40217560    -4.06894347     2.32516727
H      0.94340730     1.93901911     0.42287675
H     -0.16744016     1.70471181    -0.96571781
H     -0.77215006     1.58885125     0.71936981
H     -0.15857850    -2.53526773     0.87127050
H      1.34423333    -2.25979968    -0.01378463
H      1.48959050    -2.77728210     4.16278301
H     -0.11921042    -2.78919186     3.29299856
H      0.63697058    -4.59264223     1.75372031
H      2.28328809    -4.66136494     2.55291495
      17
Molecule      11552 -1634.48646412   COC(=O)NC1CC1
C     -0.19552248     1.23694809     0.05437594
O      0.40808310    -0.05366201    -0.04485064
C      0.61612160    -0.67189304     1.14890917
O      0.33654631    -0.19658409     2.22461502
N      1.16579047    -1.90429738     0.93318067
C      1.66468253    -2.70348133     2.00867222
C      0.67934906    -3.39074879     2.91304551
C      1.47305901    -4.19500710     1.91568679
H      0.42763920     1.91593186     0.64243986
H     -0.28874959     1.59973016    -0.96995118
H     -1.18039016     1.17265304     0.52472159
H      1.48172953    -2.09704850    -0.00420151
H      2.58439551    -2.34809586     2.46889604
H      0.93075816    -3.46509518     3.96433076
H     -0.37049199    -3.22406148     2.70722640
H      0.94787203    -4.57465835     1.04619052
H      2.27516998    -4.83083876     2.27230121
      17
Molecule      11553 -1624.14636309   NCC(=O)OC1CC1
N      0.01955453     1.27236922    -0.35791257
C     -0.12969563    -0.06797439     0.17896064
C      0.88311948    -0.45264189     1.25473300
O      1.74664582     0.27129515     1.67986105
O      0.66772105    -1.71801939     1.67797350
C      1.54710000    -2.20878948     2.67657333
C      1.33675041    -3.63467352     3.06250297
C      2.56423523    -3.23021784     2.26726001
H     -0.01574449     1.93959829     0.40818010
H      0.95573423     1.37224685    -0.74114073
H     -1.13298356    -0.19156797     0.60367828
H     -0.06013904    -0.80545060    -0.62923442
H      1.80579029    -1.46399961     3.41830777
H      1.44823926    -3.90556483     4.10615167
H      0.56104643    -4.17521613     2.53233550
H      2.58592106    -3.50882008     1.21996022
H      3.53151002    -3.21418211     2.75636390
      18
Molecule      11554 -1732.45637997   OCC(=O)CC1CC1
O     -0.19301192     1.07421520    -0.80263000
C     -0.84161896    -0.16137577    -0.76249778
C     -1.49681726    -0.39586294     0.59394916
O     -1.42261219     0.47768477     1.43334194
C     -2.19788850    -1.71736378     0.86226323
C     -3.15822654    -2.15765227    -0.22745415
C     -2.69727088    -3.02011422    -1.37845088
C     -3.58918806    -3.59970331    -0.30961027
H     -0.35726119     1.46814512     0.06996459
H     -1.61838001    -0.23424911    -1.54024322
H     -0.14035912    -0.99026487    -0.95653236
H     -1.41804576    -2.48245939     0.98607966
H     -2.70643958    -1.61869593     1.82646226
H     -3.92648936    -1.42554697    -0.46275648
H     -3.11854901    -2.83740829    -2.36059619
H     -1.65953115    -3.33707949    -1.39562261
H     -3.14917842    -4.30004740     0.39271655
H     -4.62257766    -3.81209819    -0.55868073
      17
Molecule      11555 -1607.63721647   OCC(=O)CC1CN1
O     -0.04622624     1.15602154     0.66572705
C     -1.35033220     0.67423021     0.57399692
C     -1.41839733    -0.62329982    -0.21090751
O     -0.40302345    -1.08343018    -0.69306309
C     -2.75448106    -1.33272615    -0.34100922
C     -2.84342229    -2.48571498     0.65259684
C     -3.31551293    -3.81954343     0.20138194
N     -1.90336785    -3.60657306     0.55348205
H      0.49371248     0.51649169     0.17365721
H     -1.78863101     0.49454574     1.57130340
H     -2.01780245     1.40049994     0.07725782
H     -3.58501227    -0.63644369    -0.18039289
H     -2.81999600    -1.72004788    -1.36289021
H     -3.04857853    -2.18194772     1.67759441
H     -3.86543447    -4.46408841     0.88114833
H     -3.58886402    -3.92777318    -0.84553519
H     -1.32915543    -3.49800754    -0.27979943
      16
Molecule      11556 -1544.91325247   OCC(=O)CC1CO1
O      0.16417480     1.19010420     0.49775641
C     -0.05994057    -0.17634199     0.34052682
C     -1.44008017    -0.45917818    -0.22353293
O     -2.20773508     0.45956766    -0.41746299
C     -1.80652631    -1.90259083    -0.53173949
C     -3.19896043    -2.24538112    -0.04964340
C     -3.58263562    -3.62167365     0.27868681
O     -3.30090084    -2.67214433     1.30958065
H     -0.67731020     1.61242551     0.26118694
H      0.68987409    -0.63178175    -0.32824446
H      0.01717656    -0.72085311     1.29899097
H     -1.75992703    -2.01420323    -1.62383794
H     -1.07643539    -2.59243106    -0.09725442
H     -3.97034460    -1.54233920    -0.35992938
H     -4.62407567    -3.92775994     0.19409572
H     -2.85331931    -4.42387714     0.17082344
      17
Molecule      11557 -1596.87731160   OCC(=O)CN1CC1
O      0.06464054     0.58724908     0.98947989
C     -0.06189043     0.08037417    -0.32439068
C     -1.24805860    -0.86826224    -0.56345331
O     -1.54073009    -1.16894439    -1.69918585
C     -1.95295902    -1.39421408     0.68419427
N     -3.00268714    -2.38694091     0.59160491
C     -3.99604217    -2.38062624    -0.47621367
C     -2.97201187    -3.46418630    -0.39013539
H     -0.55909092     1.31109887     1.09944770
H     -0.10295469     0.86694115    -1.08984398
H      0.84599028    -0.50322595    -0.52313816
H     -1.16930819    -1.77291635     1.35495707
H     -2.35464391    -0.51905591     1.21521672
H     -5.01676518    -2.56280058    -0.14824328
H     -3.88508045    -1.67874689    -1.29563222
H     -2.20191408    -3.45886177    -1.15424576
H     -3.23887507    -4.44356404    -0.00037926
      17
Molecule      11558 -1625.49990101   OCC(=O)NC1CC1
O      0.17236688     1.33162043     0.11332009
C      0.07198420    -0.05595981     0.00659609
C     -1.40446593    -0.47145311     0.02939209
O     -2.27146956     0.38581966     0.13101827
N     -1.65604977    -1.79801694    -0.06728010
C     -2.98260430    -2.34662559    -0.05948438
C     -3.31641091    -3.54414461    -0.90506451
C     -3.25630809    -3.66740970     0.60457079
H     -0.75083446     1.63388963     0.17293111
H      0.53021721    -0.41782991    -0.92853882
H      0.59685970    -0.55839924     0.83576279
H     -0.87458072    -2.43038787    -0.14674095
H     -3.71343494    -1.55450896     0.03418899
H     -4.28193979    -3.57311007    -1.39739716
H     -2.51334062    -3.99865509    -1.47663165
H     -2.41362293    -4.20340060     1.02978416
H     -4.18009336    -3.78194300     1.16043082
      16
Molecule      11559 -1559.53045805   OCC(=O)OC1CC1
O      0.20655304     1.21489440    -0.26433764
C      0.02248755    -0.12603950     0.08821970
C     -1.44350879    -0.50911376    -0.00605384
O     -2.29986209     0.27341181    -0.34343319
O     -1.65305886    -1.78678795     0.33718588
C     -2.99555332    -2.25045926     0.27123867
C     -3.35831854    -3.16441691    -0.85855341
C     -3.17459055    -3.70515209     0.54703864
H     -0.67654068     1.55053345    -0.47946779
H      0.59576720    -0.79745357    -0.56890528
H      0.36492142    -0.32346250     1.11509111
H     -3.71214332    -1.52142446     0.62698236
H     -4.35710982    -3.09106565    -1.27313118
H     -2.57969000    -3.38892711    -1.57834252
H     -2.27652419    -4.28004876     0.74148485
H     -4.04517914    -4.01461898     1.11361042
      19
Molecule      11560 -1793.75338743   COC(C)=NC1CC1
C      0.13637705     1.34140178     0.05470322
O     -0.01724041    -0.06945726    -0.07268947
C      0.63140936    -0.65340332    -1.10888978
C      0.37886633    -2.14288117    -1.11867449
N      1.32990350     0.04158965    -1.90612907
C      2.01310744    -0.56267178    -2.99485074
C      2.13606940     0.25260406    -4.26388177
C      3.34272251     0.04245432    -3.38999193
H      1.18793446     1.60995017     0.19276910
H     -0.23257854     1.85757902    -0.83656732
H     -0.44910983     1.62468791     0.93088686
H     -0.09718813    -2.44987346    -2.05475022
H      1.31822981    -2.69663337    -1.02890773
H     -0.27114802    -2.41583217    -0.28746174
H      1.92198062    -1.63996150    -3.12812690
H      2.08070706    -0.26968188    -5.21259468
H      1.67034837     1.23075302    -4.25036538
H      3.68246164     0.88032356    -2.79298810
H      4.12546547    -0.62566972    -3.73178182
      22
Molecule      11561 -2031.10131397   CC(CO)CC1CC1
C      0.01146068     1.51608867     0.26619782
C     -0.00701846     0.01949397    -0.07086250
C     -1.43846077    -0.51962652    -0.06450081
O     -1.98534110    -0.34324754     1.23529105
C      0.66715024    -0.29718220    -1.41908144
C      2.14526672     0.03108263    -1.47482390
C      3.15800039    -0.93464458    -0.91008223
C      3.05821294    -0.72917604    -2.40262250
H      1.03162770     1.88883705     0.39288097
H     -0.46305032     2.10080247    -0.53228872
H     -0.53742215     1.70199283     1.19185148
H      0.53655219    -0.51915684     0.71736422
H     -2.03613106     0.01548927    -0.82212776
H     -1.43229164    -1.58541274    -0.34540886
H     -2.90797321    -0.61182122     1.21289372
H      0.54074229    -1.36608900    -1.63981847
H      0.14233959     0.24341982    -2.22048914
H      2.38300604     1.08382247    -1.35165543
H      4.02386785    -0.53854859    -0.39113487
H      2.79030024    -1.87191774    -0.50419868
H      2.62578724    -1.52891538    -2.99565086
H      3.85502386    -0.18981310    -2.90305936
      20
Molecule      11562 -1843.70376867   CC(CO)CC1CO1
C      0.08536934     1.56619794     0.07501588
C      0.02914943     0.03514225    -0.00503254
C      0.69552957    -0.47538757    -1.28387992
O     -0.00901063     0.04945019    -2.39941814
C      0.65861638    -0.64724795     1.22315490
C     -0.07818037    -0.37890840     2.51361171
C      0.59379766    -0.39037628     3.81863449
O      0.21492362     0.84125897     3.20279493
H      1.12369915     1.91041570     0.15624413
H     -0.34849101     2.00606029    -0.82548609
H     -0.45186810     1.94249815     0.94838844
H     -1.02542774    -0.27164648    -0.06183221
H      1.75268502    -0.16003894    -1.29678403
H      0.68169984    -1.57780648    -1.29416210
H      0.46466243    -0.19648773    -3.19881298
H      0.67705868    -1.73490999     1.06524141
H      1.70041714    -0.32325600     1.34231150
H     -1.14290671    -0.62311881     2.49735670
H      0.03780925    -0.65707367     4.71652094
H      1.66613835    -0.57791295     3.86611055
      21
Molecule      11563 -1902.91869971   CC(CO)CN1CC1
C     -0.22126661     1.47583109    -0.06240641
C      0.08991601    -0.02318696     0.02365509
C      0.78031925    -0.53758083    -1.24777816
O     -0.00406766    -0.38651920    -2.42008012
C      0.95046256    -0.34977910     1.25180763
N      0.26112899    -0.01433657     2.49374883
C     -0.55978674    -1.06703056     3.08263491
C      0.73879243    -0.67842473     3.69927952
H      0.69277398     2.05587253    -0.24522355
H     -0.93037285     1.69184635    -0.86840529
H     -0.65713874     1.82986636     0.87412840
H     -0.85748826    -0.57098912     0.12010978
H      1.76127744    -0.04453659    -1.36040417
H      0.96921992    -1.61322841    -1.15947585
H     -0.08208694     0.55424645    -2.60368113
H      1.24233116    -1.41699597     1.22598628
H      1.87969920     0.23496086     1.22026104
H     -1.50015933    -0.74809615     3.52279359
H     -0.59825531    -2.02950139     2.57362611
H      1.56326703    -1.38348169     3.60078991
H      0.76619500    -0.06943667     4.59848343
      20
Molecule      11564 -1843.63788018   CC(CO)OC1CC1
C     -0.41423935     1.49265555     0.04675291
C      0.06587195     0.04315475    -0.01843035
C      0.86168500    -0.36845247     1.22227087
O      0.06855500    -0.31436196     2.39278261
O     -1.01399052    -0.89682765    -0.06582756
C     -1.73240842    -0.93978421    -1.25938372
C     -3.02332953    -1.69128202    -1.22726280
C     -3.03175984    -0.18442878    -1.39390939
H      0.44642119     2.16960508     0.04823150
H     -1.04142016     1.74349076    -0.81134427
H     -0.98178160     1.65714123     0.96607821
H      0.70236292    -0.09879400    -0.90735457
H      1.26831140    -1.37860688     1.06143462
H      1.70206101     0.31706852     1.37226785
H     -0.71974459    -0.83388940     2.19470150
H     -1.10525793    -1.03476737    -2.14657918
H     -3.28035078    -2.31816086    -2.07341086
H     -3.32805552    -2.08237661    -0.26308429
H     -3.34810282     0.40104139    -0.53856640
H     -3.29509366     0.23650006    -2.35846420
      24
Molecule      11565 -2219.02722224   CCC(C)CC1CC1
C      0.05719965     1.57180665    -0.01845432
C     -0.03921841     0.04406914     0.04794664
C     -1.46882817    -0.52379422    -0.04113600
C     -2.13469974    -0.20497596    -1.38718598
C     -1.45308972    -2.03811735     0.25204387
C     -2.81887136    -2.68100910     0.39015615
C     -3.50433973    -3.34311142    -0.78101183
C     -2.95777247    -4.18220901     0.34698728
H      1.08991228     1.90415939     0.12786284
H     -0.27758954     1.96437991    -0.98328584
H     -0.55479275     2.04042836     0.76084977
H      0.56928758    -0.39614465    -0.75480757
H      0.41206468    -0.29653697     0.98885394
H     -2.06368023    -0.04345730     0.75157884
H     -1.56705881    -0.64712411    -2.21565624
H     -3.15124090    -0.60370540    -1.43171282
H     -2.19378904     0.87278150    -1.56387173
H     -0.88886277    -2.55523727    -0.53778830
H     -0.89043588    -2.20359553     1.18141169
H     -3.47776617    -2.17308729     1.09165000
H     -4.58047523    -3.24691596    -0.87793938
H     -2.97601869    -3.36497302    -1.72857439
H     -2.06248985    -4.76535540     0.15568202
H     -3.65933446    -4.65847955     1.02306866
      22
Molecule      11566 -2031.68803532   CCC(C)CC1CO1
C      0.05265634     1.45753859     0.25793961
C     -0.04134474    -0.04572562    -0.02287470
C     -1.47597915    -0.59622108    -0.13061006
C     -2.23788662     0.01110757    -1.31771109
C     -1.44360147    -2.13754668    -0.20159407
C     -2.79604758    -2.79007161    -0.04423421
C     -2.98378591    -4.02399190     0.72903900
O     -3.36375197    -2.75865118     1.27145274
H      1.09436719     1.76265177     0.39875785
H     -0.35416020     2.05698556    -0.56202338
H     -0.49675283     1.72314065     1.16818878
H      0.50318567    -0.28145518    -0.94836425
H      0.47810513    -0.58623313     0.77884558
H     -2.00797061    -0.33041757     0.79367460
H     -1.73533635    -0.22420569    -2.26436478
H     -3.26205948    -0.36814300    -1.38071030
H     -2.30453565     1.09960728    -1.23903949
H     -1.00588785    -2.45395081    -1.15934883
H     -0.78741821    -2.51917155     0.58958045
H     -3.52270314    -2.58804245    -0.83253692
H     -3.80572829    -4.69803822     0.49037208
H     -2.12212493    -4.49507404     1.20124494
      23
Molecule      11567 -2090.28173199   CCC(C)CN1CC1
C      0.02315163     1.58024878    -0.01106261
C     -0.03956140     0.04968191     0.02144142
C     -1.46246218    -0.53913892    -0.02545551
C     -2.17667986    -0.23633584    -1.34939157
C     -1.40260331    -2.04700541     0.26423509
N     -2.72807772    -2.65017648     0.38183658
C     -3.23714816    -3.37564443    -0.77818883
C     -2.76395058    -4.10761387     0.42670995
H      1.05553110     1.93019608     0.08845348
H     -0.37062265     1.98834566    -0.94670746
H     -0.55566316     2.01618004     0.81103907
H      0.54555748    -0.35758694    -0.81517155
H      0.45584931    -0.30236890     0.93582068
H     -2.04708421    -0.08589730     0.78725756
H     -3.19504970    -0.63239223    -1.34553725
H     -2.24327171     0.83986972    -1.53210103
H     -1.64099057    -0.68444620    -2.19593094
H     -0.79010153    -2.55102133    -0.50900469
H     -0.89026738    -2.20124674     1.22205755
H     -4.29937267    -3.26715620    -0.97932776
H     -2.60814772    -3.42255915    -1.66588585
H     -1.81985547    -4.64442091     0.34172952
H     -3.47239299    -4.54343794     1.12576282
      22
Molecule      11568 -2031.25630881   CCC(C)OC1CC1
C      0.13549798     1.50528314    -0.24340558
C     -0.00037225     0.00988993     0.05110634
C     -1.45017004    -0.47722367     0.08179545
C     -1.54862490    -1.99267873     0.26919317
O     -2.09571943     0.23792470     1.13756983
C     -3.48701195     0.24549656     1.09049127
C     -4.28454362    -0.72484261     1.92881981
C     -4.18661194     0.73854141     2.31497458
H      1.18489407     1.81522181    -0.23344572
H     -0.27513883     1.75288379    -1.22908319
H     -0.40452090     2.09366575     0.50214501
H      0.54166613    -0.57491832    -0.70172056
H      0.45732630    -0.22433785     1.02054456
H     -1.93579081    -0.20385689    -0.87130699
H     -1.04218217    -2.51117472    -0.55146579
H     -1.07512877    -2.29149199     1.21023784
H     -2.58953205    -2.32432443     0.28749178
H     -3.89675909     0.52757893     0.11930452
H     -5.22398045    -1.10433008     1.54075807
H     -3.72183553    -1.42756508     2.53216370
H     -3.55487516     0.98294458     3.16142161
H     -5.05607935     1.37522598     2.19698734
      22
Molecule      11569 -2034.39448366   CCC(O)CC1CC1
C      0.01578991     1.53501474    -0.20432986
C     -0.01358412     0.02691816     0.05355479
C     -1.42906063    -0.56569600     0.00988531
O     -2.06656085    -0.29685703    -1.23752640
C     -1.43950217    -2.06341574     0.35127852
C     -2.82333147    -2.67554369     0.38986678
C     -3.44942263    -3.25881719    -0.84834724
C     -3.00646145    -4.16860243     0.27110985
H      1.04160845     1.91481690    -0.22986227
H     -0.46530540     1.76976133    -1.15726293
H     -0.52248102     2.07820474     0.58043624
H      0.60426611    -0.49263729    -0.69416713
H      0.43621677    -0.19938221     1.02857802
H     -2.05238487    -0.03670484     0.74435804
H     -1.58653469    -0.78041312    -1.91921287
H     -0.81881864    -2.60218630    -0.38113737
H     -0.94517936    -2.19908100     1.32295589
H     -3.50866390    -2.17098609     1.06719709
H     -4.51140075    -3.11275510    -1.01053292
H     -2.86260477    -3.25762366    -1.76103635
H     -2.12135144    -4.77659277     0.11186481
H     -3.76542630    -4.64682329     0.88054166
      20
Molecule      11570 -1847.54287160   CCC(O)CC1CO1
C     -0.12353483     1.52598260    -0.03423705
C      0.01547060     0.00216054    -0.00434690
C      0.75585651    -0.56017937    -1.22289618
O      2.06016122     0.00758670    -1.35576913
C      0.82820847    -2.09492711    -1.20753321
C      1.44414553    -2.65169471    -2.46750069
C      1.06323034    -3.95909362    -3.01291773
O      0.57276604    -2.75343565    -3.60109406
H      0.85653330     2.00083092    -0.12806681
H     -0.72905474     1.84717923    -0.88870549
H     -0.60375551     1.89853112     0.87541995
H      0.55211601    -0.30868664     0.90519313
H     -0.97457571    -0.46696963     0.05371128
H      0.23182183    -0.24967176    -2.13547097
H      2.54537069    -0.18891845    -0.54582549
H      1.41999474    -2.41637191    -0.33720688
H     -0.17754316    -2.51339228    -1.08714656
H      2.43203452    -2.26044768    -2.70836750
H      1.77029235    -4.52372195    -3.61952128
H      0.31897998    -4.56118818    -2.49195729
      21
Molecule      11571 -1905.60130269   CCC(O)CN1CC1
C     -0.13650102     1.61313618    -0.10948493
C     -0.06924950     0.10004828     0.11154805
C     -1.43470549    -0.58723592    -0.01881280
O     -2.03369208    -0.32715190    -1.28810054
C     -1.34986080    -2.09128047     0.26242363
N     -2.67071467    -2.68299330     0.40515665
C     -3.31974539    -3.15747090    -0.80869933
C     -2.77511410    -4.12190096     0.18570999
H      0.85900990     2.06495190    -0.06788120
H     -0.58073503     1.84153955    -1.08168684
H     -0.75547142     2.09311925     0.65635061
H      0.62515675    -0.35329960    -0.61226169
H      0.34364051    -0.11788827     1.10433664
H     -2.13305754    -0.15100978     0.70528930
H     -1.42317159    -0.64183221    -1.96487815
H     -0.75487124    -2.57396957    -0.54019041
H     -0.80686858    -2.25179058     1.20200293
H     -4.38723372    -2.97078804    -0.87809608
H     -2.78236753    -3.05301657    -1.74877533
H     -1.87129444    -4.66357457    -0.09126371
H     -3.43436243    -4.65679340     0.86352984
      22
Molecule      11572 -2028.86612524   COC(C)CC1CC1
C     -0.20348076     1.46633675     0.00626519
O     -0.06879325     0.07176955     0.13501482
C     -1.28756759    -0.66090269     0.04217891
C     -1.75090878    -0.80282011    -1.41026659
C     -1.02735968    -2.01965048     0.69838801
C     -0.67609235    -1.91669793     2.16661056
C     -1.76543793    -1.87766375     3.21070351
C     -0.87612143    -3.09190399     3.08668197
H      0.78413541     1.90265397     0.17814251
H     -0.54586560     1.77190179    -0.99359357
H     -0.90528797     1.87819753     0.74885080
H     -2.06452013    -0.13244382     0.62093783
H     -2.69214288    -1.35970326    -1.46051874
H     -1.91878503     0.17129200    -1.87849645
H     -0.99885886    -1.33932520    -1.99779856
H     -1.91863223    -2.64730242     0.57326791
H     -0.21340073    -2.51176234     0.14971285
H      0.19153577    -1.29543885     2.36307943
H     -1.63901273    -1.23050084     4.07173527
H     -2.79439128    -1.97115263     2.87652721
H     -1.31098196    -3.99529042     2.67038256
H     -0.14030541    -3.27410502     3.86233797
      20
Molecule      11573 -1840.90382142   COC(C)CC1CO1
C      0.14187072     1.56298651    -0.36653960
O     -0.05603854     0.18832075    -0.13371433
C      0.57168838    -0.67825641    -1.07402964
C      2.08015520    -0.78564149    -0.83596411
C     -0.12456024    -2.03484817    -0.93903568
C     -1.59876806    -1.97216515    -1.26099113
C     -2.11650641    -2.29393633    -2.59774026
O     -2.24831459    -3.22018180    -1.51862299
H      1.19017175     1.86967772    -0.23993036
H     -0.18166813     1.85487751    -1.37821514
H     -0.46473050     2.10279881     0.36508803
H      0.39519646    -0.28567833    -2.09090578
H      2.53698222    -1.45677494    -1.57012184
H      2.57284353     0.18644722    -0.92611312
H      2.27885054    -1.17977263     0.16567414
H      0.35646535    -2.76401523    -1.59964749
H      0.00723067    -2.39115310     0.09022896
H     -2.17773747    -1.28707061    -0.64390161
H     -3.04559001    -1.84501210    -2.94687155
H     -1.42289469    -2.59035699    -3.38467898
      21
Molecule      11574 -1898.42824195   COC(C)CN1CC1
C      0.02571539     1.10664695     0.72640954
O      0.84984715     0.12297520     0.14636929
C      0.45462075    -0.29965944    -1.15467328
C      1.71281948    -0.78605463    -1.86294344
C     -0.63562820    -1.37870486    -1.04526989
N     -1.19135662    -1.71777896    -2.35092274
C     -0.68550716    -2.92518068    -2.99825320
C     -2.04666428    -2.89799116    -2.39888003
H     -0.02925741     2.01112709     0.10048610
H     -1.00116849     0.75530949     0.90759464
H      0.47105085     1.37239995     1.68879677
H      0.03202230     0.55219295    -1.71032382
H      2.15417773    -1.62803820    -1.31920946
H      1.48537664    -1.10582872    -2.88268333
H      2.45358996     0.01680089    -1.90431002
H     -0.21957566    -2.25578816    -0.51702852
H     -1.45566200    -0.99120902    -0.43034559
H     -0.55349449    -2.86774401    -4.07513582
H      0.07483454    -3.50339829    -2.47567913
H     -2.19307240    -3.45928999    -1.47706719
H     -2.92869484    -2.81873493    -3.02828997
      20
Molecule      11575 -1848.53119902   OCC(O)CC1CC1
O      0.04503214     1.38739894    -0.29033569
C      0.06644726     0.01540740     0.04340612
C     -1.33978105    -0.57720863     0.05077718
O     -1.85313109    -0.31584551    -1.25768320
C     -1.35972986    -2.07164365     0.38555005
C     -2.75932002    -2.65184469     0.42450604
C     -3.43810635    -3.11939136    -0.84783570
C     -2.98994887    -4.12025783     0.18768121
H     -0.52844745     1.45245500    -1.06387142
H      0.68926728    -0.56193135    -0.66071170
H      0.51432543    -0.07134999     1.03878208
H     -1.93572748    -0.02679334     0.79782364
H     -2.76635299    -0.61674728    -1.28447935
H     -0.75870266    -2.60836141    -0.35963662
H     -0.87245931    -2.22105273     1.35856933
H     -3.41175492    -2.18865060     1.16187859
H     -4.50272192    -2.94717551    -0.96599362
H     -2.87187187    -3.06365551    -1.77166793
H     -2.12728030    -4.73578685    -0.04530026
H     -3.74857873    -4.62461277     0.77552430
      19
Molecule      11576 -1720.83051204   OCC(O)CC1CN1
O     -0.56158715    -0.20063883     1.41121241
C     -0.47583436     0.09753994     0.02730160
C     -1.57534045    -0.52992124    -0.84564794
O     -1.32513941    -0.17198641    -2.20212179
C     -1.72671776    -2.05591851    -0.66681317
C     -2.73234995    -2.47338383     0.38663049
C     -2.55694696    -3.72916701     1.15730805
N     -2.41455114    -2.42428013     1.82202738
H     -1.40692127     0.12187397     1.74283705
H     -0.46331804     1.18131016    -0.15366209
H      0.49531694    -0.29858273    -0.29768070
H     -2.53599571    -0.05152638    -0.61210394
H     -0.50945394    -0.60656505    -2.47607723
H     -2.05651671    -2.45249727    -1.63511787
H     -0.74898567    -2.50728434    -0.44798122
H     -3.75224053    -2.15749074     0.16680114
H     -3.42149080    -4.31282595     1.46170710
H     -1.66190996    -4.31720142     0.96701473
H     -1.43187543    -2.18429624     1.93085368
      18
Molecule      11577 -1658.34751168   OCC(O)CC1CO1
O      0.36186206     0.20859235     1.01064333
C     -0.21676209     0.28949283    -0.28105065
C     -1.53083087    -0.49408948    -0.40405997
O     -2.10693624    -0.29227886    -1.69061067
C     -1.35744325    -1.97994094    -0.07122174
C     -2.67837089    -2.70129076     0.02468230
C     -2.89548216    -3.81456527     0.95502639
O     -3.40555288    -2.51213781     1.24554270
H     -0.22035279     0.66811166     1.62465133
H     -0.39790418     1.32860213    -0.59137583
H      0.52804551    -0.13330189    -0.96854162
H     -2.25938291    -0.06547937     0.29712971
H     -1.50574776    -0.66801484    -2.34411710
H     -0.73475279    -2.44940363    -0.84797321
H     -0.81552114    -2.06808499     0.87543438
H     -3.30231855    -2.64899485    -0.86767201
H     -3.64544618    -4.57257071     0.73244163
H     -2.07599221    -4.14770215     1.59136336
      19
Molecule      11578 -1716.50069670   OCC(O)CN1CC1
O      0.15509091     0.57967381     1.02545033
C     -0.11963721     0.27260949    -0.33141490
C     -1.43014771    -0.50502979    -0.52576909
O     -1.70679350    -0.65788589    -1.91368423
C     -1.42159912    -1.83491540     0.22781629
N     -2.75698690    -2.39919357     0.33305662
C     -3.20322381    -3.26022717    -0.75395245
C     -2.84815117    -3.83508665     0.57261288
H     -0.51622012     1.19944214     1.32915874
H     -0.15311964     1.17171683    -0.96308959
H      0.72650648    -0.33720905    -0.67511829
H     -2.26236850     0.09708711    -0.13931511
H     -1.00953495    -1.20534114    -2.29247053
H     -0.70768074    -2.52172995    -0.27324262
H     -1.03875080    -1.65441550     1.23790517
H     -4.24136768    -3.14727674    -1.05205334
H     -2.51548601    -3.44260699    -1.57712528
H     -1.92025994    -4.40216506     0.63636282
H     -3.62084888    -4.15060249     1.26796256
      16
Molecule      11579 -1643.88279091   CC(=O)C#CC1CC1
C     -0.02439454     1.45296515     0.32212567
C      0.04390748     0.00079779    -0.11130065
O      1.08327973    -0.54080731    -0.42959340
C     -1.21877509    -0.70397795    -0.12150329
C     -2.27263246    -1.29851583    -0.13181846
C     -3.50595312    -2.01547213    -0.14998144
C     -3.73925266    -3.08786491    -1.21079864
C     -3.52094187    -3.49912823     0.20837900
H      0.97551179     1.88867689     0.29515920
H     -0.69535697     2.01225143    -0.33872350
H     -0.43816041     1.52529126     1.33368760
H     -4.38066935    -1.44639701     0.14950980
H     -4.73909193    -3.14923760    -1.62480854
H     -2.93895081    -3.25400202    -1.92135705
H     -2.57081843    -3.94740586     0.47160381
H     -4.36798737    -3.84828065     0.78755955
      15
Molecule      11580 -1517.36872433   CC(=O)C#CC1CN1
C     -0.24213261     1.46895833     0.00215002
C      0.06033147    -0.01545140     0.04082210
O      0.25485297    -0.62422450     1.07260256
C      0.10338314    -0.67653404    -1.24769856
C      0.14642237    -1.23888386    -2.31796661
C      0.17773074    -1.92833427    -3.57013408
C      1.22495557    -2.97831365    -3.79607752
N     -0.16921847    -3.37203231    -3.62464136
H      0.50680085     1.99093483    -0.60310791
H     -1.21418922     1.64243613    -0.47198048
H     -0.24555247     1.86645706     1.01808946
H     -0.17847031    -1.36822848    -4.43015423
H      1.61977968    -3.10203809    -4.80023568
H      1.93146665    -3.15828603    -2.99167639
H     -0.32011244    -3.71080238    -2.67695714
      14
Molecule      11581 -1451.03156082   CC(=O)C#CC1CO1
C     -1.06937258     0.75989927     0.14375349
C      0.34165373     0.24950848    -0.06000812
O      1.25420807     0.49465158     0.69953327
C      0.54322457    -0.56713306    -1.24391976
C      0.70710971    -1.24712304    -2.22867170
C      0.94627607    -2.04421175    -3.39730951
C      0.22412492    -3.31653680    -3.61698155
O     -0.11845703    -2.15505543    -4.35534715
H     -1.37977839     1.36041171    -0.71807404
H     -1.76737565    -0.08131180     0.21421202
H     -1.11194934     1.35960726     1.05401039
H      1.93487356    -1.93915882    -3.84160046
H      0.72171840    -4.10793417    -4.17550975
H     -0.50761790    -3.64095530    -2.88000942
      15
Molecule      11582 -1537.43898719   NC(=O)C#CC1CC1
N     -0.01356115     1.30305101     0.30674368
C      0.03694053    -0.00194297    -0.10048798
O      1.06529596    -0.54921560    -0.45237802
C     -1.25158828    -0.67149872    -0.09364950
C     -2.29035140    -1.28760677    -0.10910500
C     -3.51280005    -2.02723260    -0.13228952
C     -3.74246478    -3.07261918    -1.21806245
C     -3.50043100    -3.51761844     0.18896848
H      0.85810114     1.79615096     0.41182672
H     -0.85094102     1.69361981     0.70204637
H     -4.39235132    -1.47946733     0.19206600
H     -4.74579496    -3.14223043    -1.62231810
H     -2.94784025    -3.20866806    -1.94133697
H     -2.54026782    -3.95814778     0.42794730
H     -4.33478079    -3.89800174     0.76700858
      14
Molecule      11583 -1411.11505598   NC(=O)C#CC1CN1
N     -0.00572340     1.30437704     0.25606040
C      0.03979532    -0.02422719    -0.05609203
O      1.07001127    -0.61813720    -0.31194176
C     -1.26209730    -0.67246158    -0.07113382
C     -2.30683513    -1.27721686    -0.10575131
C     -3.53437675    -2.01392190    -0.12632324
C     -3.74503469    -3.05292077    -1.18490213
N     -3.52907575    -3.46239754     0.20071053
H      0.86646861     1.79891110     0.34868831
H     -0.85908580     1.74640411     0.54974711
H     -4.40570908    -1.49075983     0.25800642
H     -4.75143615    -3.21184968    -1.56113992
H     -2.94926523    -3.19277293    -1.91005852
H     -2.56652266    -3.76843272     0.32503669
      13
Molecule      11584 -1345.05776169   NC(=O)C#CC1CO1
N      0.28881424     0.45025293     1.05618608
C     -0.05091961     0.20081949    -0.24153293
O      0.58952966     0.59664238    -1.19557351
C     -1.25588127    -0.60531388    -0.38744046
C     -2.24596497    -1.27121204    -0.56188548
C     -3.43408999    -2.04241486    -0.79809325
C     -3.52760625    -3.45821933    -0.38442077
O     -4.20077014    -2.44508032     0.34826563
H      1.07142399     1.05919216     1.23188399
H     -0.31469987     0.18827168     1.81619262
H     -4.03742778    -1.71993415    -1.64548762
H     -4.16184633    -4.13055004    -0.96018118
H     -2.67786908    -3.91752384     0.11637500
      19
Molecule      11585 -1798.11457824   CC(=N)OCC1CC1
C      0.26633505     1.36878246    -0.19340120
C      0.07887092    -0.10314880     0.07753427
N     -0.00601825    -0.69855134     1.19720143
O      0.00573123    -0.78077000    -1.08432313
C     -0.18987837    -2.20254581    -0.99131077
C     -0.24778244    -2.75505803    -2.38545380
C      1.02669042    -3.07206018    -3.12480472
C      0.15197565    -4.19085313    -2.61928639
H      0.33723977     1.93303809     0.73781362
H      1.17470361     1.53072544    -0.78159105
H     -0.57189665     1.75294969    -0.78269053
H      0.07077663    -0.03121816     1.96123792
H      0.63398385    -2.64356000    -0.41857339
H     -1.11100690    -2.39722683    -0.43124264
H     -1.07303147    -2.37822718    -2.98273686
H      1.06026295    -2.88470415    -4.19205820
H      1.96497326    -2.88944587    -2.61156492
H      0.50289992    -4.76522506    -1.76814637
H     -0.41854244    -4.76887737    -3.33729383
      18
Molecule      11586 -1672.79528969   CC(=N)OCC1CN1
C     -0.31685671     1.34349430    -0.16638990
C     -0.04779254    -0.11815903     0.08585747
N      0.10792729    -0.71974305     1.19378622
O      0.01545461    -0.78530856    -1.08507801
C      0.28129318    -2.19416995    -1.00771147
C      0.32068570    -2.73013745    -2.40894709
C     -0.12857978    -4.12215554    -2.66009455
N     -0.92671235    -2.98522344    -3.14484191
H      0.48047679     1.77219480    -0.78105712
H     -1.25162888     1.46376716    -0.72222120
H     -0.38330714     1.89709164     0.77140338
H      0.02856592    -0.06602162     1.96917538
H      1.23081177    -2.35317534    -0.48450796
H     -0.50161117    -2.68088310    -0.41352795
H      1.11205800    -2.31776587    -3.03106021
H      0.34850939    -4.71364402    -3.43586556
H     -0.49508875    -4.69900995    -1.81426583
H     -1.72340674    -2.83239821    -2.53016338
      17
Molecule      11587 -1606.82835676   CC(=N)OCC1CO1
C     -0.20060467     1.39262905     0.17519388
C      0.09102989    -0.06924551    -0.00600135
N      1.27450511    -0.51242404    -0.11011807
O     -1.07833784    -0.77232293    -0.03334690
C     -1.00851402    -2.18334606    -0.19991683
C     -2.41544597    -2.71101784    -0.22285289
C     -2.70987164    -4.09062627     0.18025146
O     -3.01824451    -2.99314063     1.03839598
H      0.73358379     1.95167646     0.19485227
H     -0.83369242     1.75602125    -0.64019226
H     -0.74981269     1.55382164     1.10788474
H      1.31409742    -1.52407360    -0.22331430
H     -0.49958972    -2.42666908    -1.14414068
H     -0.45350224    -2.64380789     0.62759619
H     -3.07503865    -2.22166722    -0.93958342
H     -3.56387092    -4.60573563    -0.25611471
H     -1.90298048    -4.73850454     0.52136635
      20
Molecule      11588 -1920.56238345   CC(=O)CCC1CC1
C      0.19459101     1.47970261    -0.07414886
C     -0.00604975    -0.02042935     0.06608334
O     -0.20201735    -0.53874130     1.14177773
C      0.05502612    -0.83096261    -1.22229756
C     -0.24044387    -2.32041052    -1.03377275
C     -0.11942835    -3.10861051    -2.32014724
C      1.22539104    -3.61974333    -2.77807097
C      0.17416212    -4.58565915    -2.28617886
H      1.13066770     1.69865905    -0.59951596
H     -0.61392790     1.91257682    -0.67458863
H      0.20443189     1.94675371     0.91135497
H     -0.63785714    -0.37849230    -1.94616572
H      1.05233779    -0.68729763    -1.66280529
H      0.44522860    -2.72712896    -0.28210333
H     -1.24492625    -2.43681491    -0.61011338
H     -0.78980921    -2.78198045    -3.11254839
H      1.45733745    -3.60475072    -3.83734859
H      2.08091285    -3.43730280    -2.13506050
H      0.32672261    -5.04739462    -1.31605703
H     -0.31411312    -5.22826447    -3.01049100
      18
Molecule      11589 -1733.15793555   CC(=O)CCC1CO1
C     -0.32656268     1.44402478    -0.11665628
C      0.00382617    -0.02721512     0.06515553
O      0.22523825    -0.50359136     1.15507226
C      0.03965984    -0.86958871    -1.20366996
C      0.26487166    -2.36043464    -0.94339787
C      0.31522120    -3.15300619    -2.22528988
C     -0.28439897    -4.48592614    -2.35327265
O     -0.93094664    -3.33839897    -2.90806853
H      0.34268079     1.90533461    -0.85110465
H     -1.34576704     1.55308470    -0.50512800
H     -0.24483649     1.96398115     0.83848075
H     -0.89527471    -0.71581707    -1.75819007
H      0.82754968    -0.45975476    -1.85287957
H      1.19778196    -2.50065087    -0.38626484
H     -0.53822916    -2.74480757    -0.30712940
H      1.14339736    -2.90981883    -2.89531184
H      0.11332463    -5.19533617    -3.07785321
H     -0.78234527    -4.93251243    -1.49337049
      19
Molecule      11590 -1791.70958909   CC(=O)CCN1CC1
C      0.17075010     1.47966647    -0.11088483
C     -0.07654781    -0.00917479     0.06149219
O     -0.34888259    -0.49058624     1.13838985
C      0.03351349    -0.86018902    -1.19471010
C     -0.23084116    -2.34286710    -0.94906085
N     -0.17979683    -3.07948703    -2.20757531
C      1.12604448    -3.60989462    -2.59109311
C      0.05067310    -4.51469039    -2.09961949
H      1.16934159     1.65685195    -0.52574313
H     -0.54686936     1.90453338    -0.82184485
H      0.07674041     1.98489208     0.85103679
H     -0.66608526    -0.47411785    -1.94774266
H      1.03155743    -0.71074206    -1.62983116
H      0.48629486    -2.72938439    -0.20481450
H     -1.22789965    -2.46968466    -0.51565486
H      1.36862460    -3.56068581    -3.64875216
H      1.96642872    -3.43206674    -1.92086724
H      0.17598189    -4.93732979    -1.10381639
H     -0.50808945    -5.13758077    -2.79224305
      18
Molecule      11591 -1725.01349016   CC(=O)COC1CC1
C     -0.36545770    -0.12274448     0.48652970
C      0.73506868    -0.22364490    -0.55116897
O      1.89570103     0.00242652    -0.30201533
C      0.29529785    -0.54800313    -1.98722084
O     -0.68637678    -1.56583084    -2.08124214
C     -0.14891512    -2.85613519    -2.14545471
C      0.19859874    -3.61383992    -0.88851755
C     -1.03240345    -3.97257010    -1.70032276
H     -0.91045678     0.81666146     0.32723695
H     -1.09318999    -0.92873264     0.37480878
H      0.06490201    -0.11301141     1.48854722
H     -0.16017564     0.35981618    -2.40581138
H      1.19229308    -0.78297090    -2.57272674
H      0.48542255    -3.01710360    -3.01740740
H      1.05494650    -4.27869098    -0.91149874
H      0.03580295    -3.12370178     0.06393234
H     -1.99340397    -3.68862264    -1.28684626
H     -1.03831881    -4.89142185    -2.27520814
      19
Molecule      11592 -1813.97801761   CC(=O)NCC1CC1
C      0.21878452     1.44080555    -0.13938784
C     -0.19063495    -0.02215315    -0.04400829
O     -1.05386406    -0.39914874     0.72854041
N      0.48031112    -0.86742918    -0.88206444
C      0.19250773    -2.29013342    -0.96860723
C     -0.12473717    -2.72481718    -2.38148849
C      0.99404459    -3.04194146    -3.34766114
C      0.12559386    -4.14830122    -2.80191861
H      1.01425304     1.63266327    -0.86442979
H     -0.65948969     2.03332009    -0.40925526
H      0.54771184     1.77780798     0.84706140
H      1.15951400    -0.48616384    -1.51975534
H      1.04385763    -2.87339796    -0.58888205
H     -0.65124154    -2.46606272    -0.29682707
H     -1.00070394    -2.24210238    -2.80601527
H      0.87665310    -2.75819503    -4.38749431
H      2.01541660    -2.98115357    -2.98375075
H      0.56451579    -4.82187047    -2.07300560
H     -0.58880982    -4.62058187    -3.46633615
      18
Molecule      11593 -1688.63425620   CC(=O)NCC1CN1
C     -0.08215926     1.46645586    -0.16030684
C      0.27381469    -0.00930373    -0.06608440
O      1.09808104    -0.42615246     0.72728661
N     -0.39903347    -0.82608926    -0.93348897
C     -0.14715498    -2.25475931    -1.01649454
C      0.13836245    -2.69806618    -2.43119261
C     -0.19150776    -4.07463880    -2.86520287
N     -0.97045847    -2.93211812    -3.37932238
H      0.82238529     2.02949126    -0.40530091
H     -0.85248716     1.69000624    -0.90295227
H     -0.42255895     1.80820552     0.82051595
H     -1.04459421    -0.41760318    -1.58916903
H      0.70638008    -2.44696074    -0.36052463
H     -1.00229823    -2.82382639    -0.62082851
H      0.99185853    -2.20382811    -2.89082174
H      0.42939857    -4.57629561    -3.60121722
H     -0.65870109    -4.73801238    -2.14133558
H     -1.85956914    -2.89001540    -2.88375407
      17
Molecule      11594 -1626.31189827   CC(=O)NCC1CO1
C     -0.21338985     1.43822254     0.15854878
C     -0.04348087    -0.03735953    -0.16753801
O      0.79079148    -0.43313901    -0.96174806
N     -0.88876055    -0.87999846     0.50021010
C     -0.88855647    -2.31589952     0.29366204
C     -2.23011880    -2.79879424    -0.20024582
C     -2.82288992    -4.05424025     0.27122094
O     -3.28179947    -2.79833448     0.77546274
H      0.72855097     1.81874853     0.56250925
H     -0.41258139     1.98095703    -0.76907008
H     -1.01534853     1.64365034     0.87222338
H     -1.58176701    -0.49991979     1.12388744
H     -0.10558958    -2.52185283    -0.44094393
H     -0.63764501    -2.83659462     1.22631086
H     -2.53303169    -2.41493598    -1.17506353
H     -3.52661832    -4.59027888    -0.36326090
H     -2.27719532    -4.67212477     0.98337173
      18
Molecule      11595 -1749.16883966   CC(=O)OCC1CC1
C      0.23826214     1.36988638    -0.15551917
C      0.02362302    -0.10826974     0.07025035
O     -0.09700601    -0.64389776     1.14358257
O     -0.01666799    -0.76894060    -1.10465463
C     -0.23126973    -2.19420730    -1.01421219
C     -0.23454037    -2.75533905    -2.40501675
C      1.06794005    -3.08539338    -3.08786014
C      0.16588700    -4.19530132    -2.61273575
H      0.28921887     1.88002996     0.80554635
H      1.16200140     1.53469670    -0.71715051
H     -0.58149022     1.78019921    -0.75223127
H      0.56420136    -2.63745446    -0.40536471
H     -1.17863159    -2.37381091    -0.49516269
H     -1.03185666    -2.37740459    -3.03822770
H      1.14680856    -2.90402259    -4.15363892
H      1.98537366    -2.90561824    -2.53728796
H      0.47710225    -4.76687714    -1.74448205
H     -0.37883952    -4.77360071    -3.35014236
      17
Molecule      11596 -1625.16732099   CC(=O)OCC1CN1
C     -0.13542871     1.21249015     0.25636457
C     -0.24194791    -0.29134229     0.20645510
O      0.34160155    -1.05486748     0.93816192
O     -1.08079422    -0.67594434    -0.77734219
C     -1.26034895    -2.10031294    -0.95819494
C     -2.36037251    -2.64568681    -0.08901976
C     -2.25117336    -4.04169062     0.41095859
N     -2.12042798    -2.91115457     1.33618052
H      0.57703523     1.50119145     1.02783907
H      0.18056328     1.60123248    -0.71539051
H     -1.11641115     1.64373604     0.47605195
H     -1.50942431    -2.20991073    -2.01714888
H     -0.31339362    -2.60564142    -0.75074616
H     -3.34841322    -2.24217800    -0.30190883
H     -3.14809735    -4.64205242     0.53373546
H     -1.36233070    -4.60932085     0.14438717
H     -1.14088514    -2.73139192     1.54667566
      16
Molecule      11597 -1559.92829905   CC(=O)OCC1CO1
C     -0.18240843     1.40569312     0.17680213
C      0.05830544    -0.06640286    -0.05062095
O      1.12937329    -0.58886665    -0.22698731
O     -1.10807406    -0.74937729    -0.02789894
C     -0.99748690    -2.17017223    -0.21701313
C     -2.38747888    -2.73377123    -0.23997695
C     -2.64531776    -4.11590879     0.18091894
O     -2.99129733    -3.01644089     1.02205718
H      0.76328239     1.94229561     0.11183696
H     -0.88655905     1.79275039    -0.56477826
H     -0.63115542     1.56078434     1.16226009
H     -0.47422898    -2.37117459    -1.15827307
H     -0.41410884    -2.60788098     0.59854086
H     -3.05960274    -2.27698647    -0.96699227
H     -3.48130714    -4.66139032    -0.25350256
H     -1.82180641    -4.73473573     0.53547414
      19
Molecule      11598 -1815.05419635   NC(=O)CCC1CC1
N     -0.07281081     1.30170553     0.02911641
C      0.05857921    -0.04331127    -0.17957368
O      1.13675300    -0.56112126    -0.39816734
C     -1.24827735    -0.83235892    -0.12438878
C     -1.02964468    -2.29547236     0.27537122
C     -2.28407032    -3.13242308     0.15341046
C     -2.67193037    -3.73033930    -1.17754521
C     -2.18883631    -4.62088944    -0.05794761
H      0.73781921     1.88286247    -0.10992884
H     -0.97177414     1.74292451     0.11066035
H     -1.95952183    -0.34189790     0.55159481
H     -1.69785694    -0.79036277    -1.12604982
H     -0.23570705    -2.70681903    -0.35616526
H     -0.64839294    -2.33675509     1.30349642
H     -3.11235017    -2.79940674     0.77554483
H     -3.72157001    -3.76564386    -1.44813314
H     -2.00295150    -3.57031952    -2.01737178
H     -1.19817266    -5.05422474    -0.14947967
H     -2.90934419    -5.26246471     0.43731851
      17
Molecule      11599 -1627.77776039   NC(=O)CCC1CO1
N     -0.08908790     1.20045920     0.51050207
C      0.00964186     0.00500738    -0.13986432
O      1.00876927    -0.32263630    -0.75107193
C     -1.24012932    -0.87047748    -0.06813643
C     -0.90362573    -2.36022191    -0.19131671
C     -2.14319541    -3.21135819    -0.29011010
C     -2.25788104    -4.51969630     0.36345876
O     -2.90636787    -3.37093562     0.91316305
H      0.69443988     1.83157557     0.47506620
H     -0.89995035     1.46043416     1.04292633
H     -1.80105114    -0.68233318     0.85375677
H     -1.89443413    -0.56607986    -0.89695740
H     -0.27400942    -2.50683158    -1.07478904
H     -0.31474354    -2.67851272     0.67560127
H     -2.76108074    -3.03651168    -1.17417688
H     -2.92049604    -5.27902649    -0.04987554
H     -1.41827651    -4.90374575     0.94184060
      18
Molecule      11600 -1686.30243101   NC(=O)CCN1CC1
N     -0.13093294     1.31101818     0.01882369
C      0.06144229    -0.03218539    -0.13177347
O      1.16904139    -0.51729639    -0.26662961
C     -1.21752408    -0.86432292    -0.13963440
C     -0.95915361    -2.31421132     0.26723364
N     -2.19285940    -3.08969533     0.18443972
C     -2.45973528    -3.73028021    -1.10142187
C     -2.02951847    -4.53421996     0.07528928
H      0.67314638     1.91598674    -0.00987705
H     -1.04219223     1.71656593     0.13585233
H     -1.97921040    -0.42003065     0.51026117
H     -1.62695135    -0.83809496    -1.15853374
H     -0.15177136    -2.72405661    -0.35977153
H     -0.60497652    -2.35004867     1.30359272
H     -3.49654550    -3.73399912    -1.42543514
H     -1.73141339    -3.59470694    -1.90008813
H     -1.01642243    -4.93320735     0.05821019
H     -2.74675166    -5.13488394     0.62743826
      17
Molecule      11601 -1622.81039543   NC(=O)COC1CC1
N      0.53139452    -0.57189819     0.36731477
C     -0.27977277    -0.18839136    -0.65488833
O      0.08114463     0.45926046    -1.61678476
C     -1.74239866    -0.62281935    -0.50053638
O     -1.97410898    -1.49951765     0.59394921
C     -2.23644564    -2.82550623     0.22690390
C     -1.10190479    -3.74475633    -0.14507532
C     -1.81019005    -3.88420034     1.18926872
H      1.47237866    -0.21589589     0.39527340
H      0.12414714    -0.99370018     1.18483333
H     -2.33224283     0.28736631    -0.33986016
H     -2.06183102    -1.06062629    -1.45155888
H     -3.18653084    -2.95223519    -0.29117408
H     -1.27492055    -4.49436568    -0.90918366
H     -0.10335294    -3.32411278    -0.13675716
H     -1.27721992    -3.55160292     2.07288191
H     -2.46802955    -4.73028140     1.35131995
      18
Molecule      11602 -1702.59132181   NC(=O)NCC1CC1
N     -0.06683200     1.28432962    -0.35239060
C      0.00066438    -0.01365872     0.15243665
O      0.91406672    -0.39329145     0.86168140
N     -1.04443087    -0.81668052    -0.24300506
C     -1.03713684    -2.24447089     0.03721494
C     -2.44145654    -2.78069659     0.18008170
C     -3.22905469    -3.17800691    -1.04814594
C     -2.72022464    -4.23332037    -0.09760905
H      0.56707818     1.90577349     0.12770050
H     -0.98646573     1.67754424    -0.49040797
H     -1.59777913    -0.51705116    -1.03068048
H     -0.50935332    -2.80427703    -0.75107693
H     -0.46116111    -2.37689605     0.95604812
H     -3.01029032    -2.32333978     0.98487582
H     -4.29348632    -2.97274796    -1.07040799
H     -2.74046188    -3.09721135    -2.01451896
H     -1.89349280    -4.85401440    -0.42733677
H     -3.43538497    -4.74809171     0.53368323
      17
Molecule      11603 -1579.07737800   NC(=O)NCC1CN1
N     -0.26815676     1.12278143     0.43104083
C     -0.32596220    -0.25563480     0.29417224
O      0.27154271    -1.01324336     1.04331965
N     -1.11703318    -0.68512097    -0.74777285
C     -1.38336248    -2.11089108    -0.91327849
C     -2.49869883    -2.64836684    -0.04022738
C     -2.35439496    -3.98803293     0.58488756
N     -2.29555066    -2.77397086     1.40907024
H      0.46322182     1.42038741     1.05850085
H     -0.35235731     1.68316532    -0.40352650
H     -1.81575753    -0.04424049    -1.09072051
H     -1.61156443    -2.29037226    -1.97026442
H     -0.45046662    -2.62964003    -0.67915721
H     -3.49846176    -2.31000917    -0.31333936
H     -3.22916738    -4.61330286     0.74163666
H     -1.43591215    -4.53875345     0.39345043
H     -1.32919138    -2.53350863     1.62616329
      16
Molecule      11604 -1515.04129171   NC(=O)NCC1CO1
N     -0.11516687     1.30032968     0.29652889
C     -0.00306569    -0.02457056    -0.10977740
O      0.93378457    -0.43157864    -0.77196689
N     -1.03336952    -0.82822775     0.32595972
C     -0.98505831    -2.26711198     0.14870940
C     -2.33195484    -2.79961810    -0.26831840
C     -2.84293614    -4.08192117     0.22575118
O     -3.32505906    -2.85014357     0.76626475
H      0.50768711     1.90923288    -0.21232782
H     -1.04368052     1.67635936     0.41906903
H     -1.63922034    -0.48554464     1.05483363
H     -0.23185970    -2.46177651    -0.61907628
H     -0.66674102    -2.77409486     1.07025007
H     -2.70721548    -2.42169210    -1.21997062
H     -3.55843669    -4.64398272    -0.37210382
H     -2.23132645    -4.68030585     0.89994780
      17
Molecule      11605 -1639.47516440   NC(=O)OCC1CC1
N     -0.20369678     1.23189626    -0.19711005
C      0.02932131    -0.09501039     0.04455954
O      1.10662047    -0.57756092     0.30648242
O     -1.13370387    -0.78593657    -0.01966811
C     -1.02488768    -2.18907576     0.28784152
C     -2.39458665    -2.79312033     0.19089506
C     -2.93867720    -3.21848894    -1.14892546
C     -2.52437437    -4.25920484    -0.14052289
H      0.60766796     1.79218282    -0.39368663
H     -1.07357926     1.49685960    -0.62716153
H     -0.33142244    -2.66048639    -0.41725764
H     -0.59855434    -2.29946869     1.29025029
H     -3.11218124    -2.39079720     0.89996096
H     -3.99626899    -3.07691372    -1.34028068
H     -2.30610585    -3.07410429    -2.01851372
H     -1.61516320    -4.81937385    -0.33275639
H     -3.29573618    -4.82897729     0.36474275
      16
Molecule      11606 -1514.05610184   NC(=O)OCC1CN1
N     -0.20173030     1.21917307     0.23528853
C      0.03390929    -0.09973009    -0.02954580
O      1.10981377    -0.58071690    -0.29868901
O     -1.13034421    -0.79509993     0.02302443
C     -1.01609149    -2.19016448    -0.30581030
C     -2.38794950    -2.79225316    -0.22553396
C     -2.52994629    -4.20851267     0.19484863
N     -2.98142344    -3.12256210     1.07865883
H      0.60516708     1.78760610     0.42506224
H     -1.07957471     1.48447654     0.64799319
H     -0.59020025    -2.28973929    -1.30984720
H     -0.32695625    -2.67541535     0.39524999
H     -3.10412755    -2.38476229    -0.93559643
H     -3.32276364    -4.82010786    -0.22521716
H     -1.62697372    -4.75610376     0.45409340
H     -2.29751447    -2.96731480     1.81628683
      15
Molecule      11607 -1450.39840376   NC(=O)OCC1CO1
N     -0.20521353     1.27240779     0.12589481
C      0.03892200    -0.05537043    -0.08148204
O      1.10507236    -0.53487761    -0.38761905
O     -1.11076814    -0.76217754     0.07111275
C     -0.98707429    -2.17395905    -0.14558441
C     -2.37275602    -2.74189650    -0.23462293
C     -2.64322178    -4.12976124     0.15752446
O     -3.03021871    -3.04335953     0.99709043
H      0.60353207     1.85780932     0.24388325
H     -1.05504425     1.54043355     0.59261012
H     -0.42608284    -2.35314015    -1.06823801
H     -0.43920533    -2.63132567     0.68482246
H     -3.01500402    -2.27754049    -0.98342005
H     -3.45680882    -4.67284053    -0.32046431
H     -1.83320057    -4.75044746     0.53910406
      20
Molecule      11610 -1944.87021776   CC(C)C#CC1CC1
C      0.11553063     1.60707711    -0.05068117
C      0.00886907     0.07098359     0.03045711
C      0.58640610    -0.59612381    -1.23383224
C      0.65565050    -0.43565030     1.24185452
C      1.20700128    -0.84581617     2.23337300
C      1.86029706    -1.33087728     3.41561370
C      1.14244722    -2.28787046     4.35456499
C      2.28346479    -2.78793741     3.51852093
H      1.16328688     1.91666609    -0.11651837
H     -0.40863411     1.97851819    -0.93726529
H     -0.32145792     2.07870328     0.83335677
H     -1.05903618    -0.18512539     0.08427910
H      1.64976719    -0.36011672    -1.34101618
H      0.48527195    -1.68360577    -1.18557487
H      0.06301220    -0.23891270    -2.12692448
H      2.52488668    -0.61786063     3.89565372
H      1.29887417    -2.15170598     5.41879466
H      0.13845841    -2.58673660     4.07813429
H      2.05496654    -3.42647061     2.67364801
H      3.22994692    -2.99840428     4.00381842
      19
Molecule      11611 -1819.39216931   CC(C)C#CC1CN1
C      0.00637878     1.53982349     0.03355651
C     -0.03065981    -0.00052506    -0.03023785
C     -1.47921225    -0.52790885     0.00357807
C      0.68593678    -0.49307031    -1.20741960
C      1.26809295    -0.88626565    -2.18840068
C      1.93962881    -1.36940473    -3.36256859
C      3.27677171    -2.02556937    -3.24456011
N      2.09851592    -2.82993031    -3.58340830
H      1.03510113     1.90912849     0.04085685
H     -0.50333731     1.97298072    -0.83256956
H     -0.49612102     1.89312410     0.93967374
H      0.48623249    -0.38360158     0.86105616
H     -2.04151095    -0.16346191    -0.86163830
H     -1.50115691    -1.62067268    -0.01499099
H     -1.98624208    -0.18659044     0.91185229
H      1.72302966    -0.82707528    -4.27965664
H      3.99793228    -1.90681404    -4.04838215
H      3.70408247    -2.10747203    -2.24966049
H      1.77067181    -3.31785690    -2.75300855
      18
Molecule      11612 -1754.24852881   CC(C)C#CC1CO1
C      0.00418528     1.63202629     0.28416077
C     -0.03822254     0.12436917    -0.03526351
C      0.73717463    -0.69554735     1.01581532
C     -1.41679307    -0.35071199    -0.15175032
C     -2.55259021    -0.74756423    -0.22694524
C     -3.91825724    -1.18664431    -0.31908168
C     -4.28212608    -2.49577564    -0.89728446
O     -4.32349460    -2.29243116     0.50852680
H      1.04111678     1.98036383     0.32438248
H     -0.52590356     2.21149201    -0.47622881
H     -0.46420297     1.83347763     1.25237537
H      0.45272743    -0.02707947    -1.00704620
H      1.77796305    -0.35979133     1.06227090
H      0.29029938    -0.57135774     2.00678875
H      0.72672293    -1.76066063     0.77092940
H     -4.66249461    -0.39246778    -0.37419387
H     -5.24778144    -2.60962997    -1.38896777
H     -3.48917726    -3.14974589    -1.25519612
      18
Molecule      11613 -1757.40050887   CC(O)C#CC1CC1
C     -0.00400060     1.58457323     0.21459185
C     -0.01256809     0.05854741     0.03907802
O      0.74904969    -0.58626852     1.06117667
C     -1.37902412    -0.46504391    -0.03831371
C     -2.50935639    -0.88747338    -0.05330914
C     -3.84864602    -1.39755079    -0.08189594
C     -4.28949929    -2.32601926    -1.20431936
C     -4.10800848    -2.87455019     0.17842440
H      1.02875868     1.93722145     0.27855763
H     -0.50050887     2.07697919    -0.62665645
H     -0.52991595     1.86623146     1.13256588
H      0.51857941    -0.18854778    -0.88859704
H      0.22080033    -0.56017398     1.86667440
H     -4.60894426    -0.71566391     0.28815518
H     -5.29654890    -2.19724289    -1.58454716
H     -3.54865008    -2.57599335    -1.95403944
H     -3.24302095    -3.49773662     0.37059910
H     -4.98901357    -3.12716044     0.75757421
      17
Molecule      11614 -1631.58737037   CC(O)C#CC1CN1
C      0.06721941     1.57336094    -0.11089305
C     -0.02543381     0.04364459    -0.01137024
O      0.48061908    -0.59019733    -1.18505506
C      0.63080795    -0.45419004     1.20219344
C      1.20995106    -0.85304985     2.18292910
C      1.90911691    -1.34542641     3.33550089
C      1.20818868    -2.24614600     4.30152650
N      2.25616877    -2.78636953     3.43292323
H      1.11428062     1.89215258    -0.13609585
H     -0.42468076     1.90679435    -1.02827249
H     -0.41296444     2.05067868     0.74822134
H     -1.08415326    -0.24215556     0.01370829
H      1.43918606    -0.48992722    -1.17419206
H      2.68934952    -0.69551354     3.72345551
H      1.46757476    -2.19046040     5.35488829
H      0.17069324    -2.48858865     4.09237430
H      1.83085845    -3.27591779     2.64886189
      16
Molecule      11615 -1565.92101448   CC(O)C#CC1CO1
C      0.00470656     1.55326936     0.01138493
C      0.00611597     0.01794682     0.05515605
O      0.71627156    -0.47537679     1.18785291
C     -1.35788281    -0.51879960    -0.00774874
C     -2.48451832    -0.94773025    -0.01978381
C     -3.83443339    -1.44161287    -0.02281411
C     -4.38644763    -2.18472753    -1.17420600
O     -4.02445713    -2.86628277     0.01789882
H      1.03406535     1.91643455     0.06701977
H     -0.45521703     1.91798120    -0.91169360
H     -0.55888672     1.95995756     0.85722706
H      0.57284707    -0.35728366    -0.80559144
H      0.16831680    -0.31713650     1.96471954
H     -4.53708956    -0.89107799     0.60194657
H     -5.45435036    -2.12203967    -1.38012669
H     -3.74714481    -2.36957351    -2.03520124
      24
Molecule      11616 -2220.03311992   CC(C)CCC1CC1
C     -0.04747896     1.46540430    -0.23148565
C      0.03016834    -0.04239141     0.04523241
C      0.79842237    -0.30988428     1.34756194
C     -1.37891203    -0.66276076     0.05192606
C     -1.41875104    -2.19593671     0.12148889
C     -2.82475601    -2.75312725     0.03220758
C     -3.47231930    -2.98505317    -1.31057295
C     -3.06677012    -4.15947113    -0.45171411
H      0.95083347     1.91335896    -0.27877767
H     -0.55435752     1.67254841    -1.17992964
H     -0.60351118     1.98044018     0.56134435
H      0.59297462    -0.50563474    -0.77903651
H      0.26515578     0.11327026     2.20790149
H      0.93576624    -1.37888676     1.53408434
H      1.79219404     0.14945943     1.31710290
H     -1.94821998    -0.24610251     0.89596988
H     -1.90942518    -0.34389784    -0.85483716
H     -0.81569299    -2.61290893    -0.69741907
H     -0.95213841    -2.54486100     1.05134844
H     -3.49086710    -2.40624163     0.81934484
H     -4.52923140    -2.77080124    -1.42545455
H     -2.88126848    -2.78090577    -2.19806666
H     -2.20537412    -4.74099019    -0.76465133
H     -3.84700700    -4.74533776     0.02181184
      22
Molecule      11617 -2032.63180956   CC(C)CCC1CO1
C     -0.24708124     1.56620053     0.05866390
C      0.02810843     0.05683765    -0.00164449
C     -1.28526556    -0.73323827     0.07891211
C      0.82178815    -0.34894190    -1.25630149
C      2.24247216     0.22792107    -1.34149620
C      2.99202396    -0.29019148    -2.54454452
C      4.42822465    -0.59040892    -2.51700797
O      3.46112589    -1.64138491    -2.47328132
H      0.67494010     2.15483840     0.07670164
H     -0.83345891     1.89014261    -0.81012995
H     -0.81833014     1.82412291     0.95662473
H      0.63510140    -0.21119930     0.87579453
H     -1.93270978    -0.50437562    -0.77627302
H     -1.10254472    -1.81285677     0.07732595
H     -1.84163868    -0.48702798     0.98942779
H      0.89968712    -1.44248213    -1.29027057
H      0.25379155    -0.05379102    -2.15077907
H      2.21420229     1.32342818    -1.39591563
H      2.80417611    -0.03448203    -0.43640798
H      2.55220365    -0.03507258    -3.51163366
H      5.01641489    -0.53216258    -3.43212760
H      4.98992811    -0.43425367    -1.59640404
      23
Molecule      11618 -2091.21358355   CC(C)CCN1CC1
C     -0.08638115     1.46911441    -0.22568184
C      0.02640462    -0.03731289     0.04624108
C      0.80311060    -0.29155420     1.34665708
C     -1.36903137    -0.68621023     0.05534259
C     -1.36415771    -2.21412519     0.12919290
N     -2.72571645    -2.73860752     0.07319608
C     -3.25837937    -3.01068905    -1.25729457
C     -2.86677904    -4.12560890    -0.35092521
H      0.90174135     1.93884755    -0.27383204
H     -0.59975624     1.66754568    -1.17242555
H     -0.65223117     1.96871486     0.56981509
H      0.59861394    -0.48406824    -0.78057864
H      0.97431070    -1.35716096     1.52577613
H      1.78235234     0.19799386     1.31844330
H      0.25769586     0.10826744     2.21022988
H     -1.95514296    -0.29452228     0.89682362
H     -1.90501945    -0.38848657    -0.85532705
H     -0.73441568    -2.62385264    -0.68453426
H     -0.92344598    -2.55339815     1.07329362
H     -4.30470547    -2.76349343    -1.41281129
H     -2.61280545    -2.82024237    -2.11420367
H     -1.96194794    -4.67577890    -0.60659076
H     -3.62119316    -4.70803517     0.17057938
      22
Molecule      11619 -2030.22719328   CC(C)COC1CC1
C      0.34426570     1.37520745     0.33711580
C      0.00785606    -0.06577618    -0.06550407
C     -1.49595734    -0.25232464    -0.30046272
C      0.79211259    -0.49157303    -1.30576663
O      2.18008241    -0.43902317    -1.01641556
C      2.98508140    -0.77761690    -2.09919018
C      3.33923780     0.27932604    -3.11582705
C      4.36428611    -0.20605302    -2.10784955
H      1.42006291     1.49618283     0.48280619
H      0.02593357     2.08063334    -0.44066535
H     -0.16475376     1.65324937     1.26565723
H      0.31900407    -0.73262291     0.74975683
H     -1.84837200     0.38006489    -1.12418390
H     -1.74080805    -1.29076171    -0.54829304
H     -2.06676995     0.02213292     0.59205373
H      0.50926844    -1.51536464    -1.60258563
H      0.55572222     0.17129671    -2.15492897
H      2.84650199    -1.79880596    -2.45865345
H      3.44840584    -0.00775944    -4.15593768
H      2.92590293     1.26883356    -2.95549309
H      4.61057214     0.46540862    -1.29333701
H      5.18293172    -0.83000740    -2.44813338
      22
Molecule      11620 -2031.52362784   CC(C)OCC1CC1
C      0.21131993     1.41146432     0.33049617
C     -0.02195541    -0.05624653    -0.04369297
C     -1.47297071    -0.32335940    -0.42958225
O      0.76849344    -0.45756097    -1.15558012
C      2.14747649    -0.62406385    -0.89179143
C      2.78621317    -1.31206855    -2.06757669
C      3.23437401    -0.50776304    -3.25946168
C      4.25763987    -1.11758023    -2.33466395
H      1.24626900     1.59528437     0.63294932
H     -0.01781802     2.05917806    -0.52217153
H     -0.43346480     1.69995126     1.16688679
H      0.24050752    -0.68737011     0.82385152
H     -1.75348899     0.28653863    -1.29432442
H     -1.60870093    -1.37486832    -0.69563802
H     -2.14599468    -0.08055201     0.39817770
H      2.64440164     0.34511610    -0.71944343
H      2.28514874    -1.22377769     0.02501787
H      2.37843509    -2.29721370    -2.27427525
H      3.10846936    -0.93832507    -4.24642853
H      3.09305766     0.56735195    -3.22260000
H      4.81045832    -0.45202670    -1.67932566
H      4.83118641    -1.96879846    -2.68380215
      21
Molecule      11621 -1906.29595568   CC(C)OCC1CN1
C     -0.27627022     1.47473572     0.39440195
C     -0.04693723     0.02238052    -0.00875933
C      0.89203341    -0.70254091     0.96086770
O     -1.33338113    -0.58570136    -0.06237042
C     -1.39478314    -1.81900530    -0.74630557
C     -2.84049425    -2.17493076    -0.96519964
C     -3.24357605    -3.60263995    -0.99786982
N     -3.63961089    -2.74355946     0.12908598
H      0.66898732     2.02523599     0.41325993
H     -0.95344650     1.96340832    -0.31075561
H     -0.72647887     1.52494747     1.39088801
H      0.39755215    -0.00482927    -1.01915201
H      1.07623070    -1.73658307     0.65513538
H      1.86065699    -0.19455105     1.00525477
H      0.46091659    -0.71238411     1.96735971
H     -0.87419720    -1.74396722    -1.71719051
H     -0.90207881    -2.62454361    -0.17512554
H     -3.38842607    -1.45999716    -1.57500671
H     -4.05836682    -3.92325722    -1.64043514
H     -2.47219672    -4.35330300    -0.84112985
H     -3.04069853    -2.92105904     0.93253145
      20
Molecule      11622 -1842.59935201   CC(C)OCC1CO1
C      0.39377889     1.27835409     0.04035534
C     -0.10862173    -0.16137461    -0.00013453
C     -0.23129959    -0.77044365     1.39784344
O     -1.35953688    -0.12109409    -0.69257473
C     -1.81351012    -1.32481428    -1.27191521
C     -2.82918106    -2.06191581    -0.42827135
C     -3.10536084    -3.48680938    -0.64854948
O     -2.35377665    -3.05452547     0.48624251
H      1.37306869     1.33107680     0.52523158
H      0.47972380     1.68480071    -0.97076051
H     -0.30363062     1.90641364     0.60391989
H      0.59514689    -0.76926183    -0.59306510
H      0.74082134    -0.75366070     1.90232993
H     -0.93987932    -0.19180388     2.00011338
H     -0.57848669    -1.80467063     1.35513326
H     -2.29730641    -1.05103487    -2.22008398
H     -0.97846474    -2.00299669    -1.50305207
H     -3.62582073    -1.43410873    -0.02765302
H     -4.09438621    -3.88786949    -0.43298142
H     -2.53919437    -4.03504124    -1.40129319
      22
Molecule      11623 -2035.03517083   CC(O)CCC1CC1
C      0.00142000     1.50828354    -0.14605830
C      0.01201965    -0.00748982     0.05504352
O      0.65078430    -0.35680014     1.28355804
C     -1.39040583    -0.62062016    -0.04668160
C     -1.40102708    -2.14913412     0.07890923
C     -2.79361072    -2.74107383     0.04163114
C     -3.46740472    -3.03761839    -1.27596515
C     -3.01194132    -4.16927345    -0.38559929
H      1.01278357     1.91219229    -0.04835740
H     -0.38761278     1.77609350    -1.13384251
H     -0.63508096     1.99465953     0.60431922
H      0.65037117    -0.46284873    -0.71350546
H      0.14995314     0.05620453     1.99623934
H     -2.02265937    -0.18055278     0.74022528
H     -1.84420798    -0.32250705    -1.00047472
H     -0.80378582    -2.58245486    -0.73534343
H     -0.89446848    -2.43048848     1.00922054
H     -3.45097224    -2.38326655     0.83154748
H     -4.53178691    -2.85349437    -1.37297006
H     -2.90264214    -2.85271499    -2.18462200
H     -2.14392680    -4.74084294    -0.69834761
H     -3.76536552    -4.75606527     0.12841800
      20
Molecule      11624 -1847.80517056   CC(O)CCC1CO1
C     -0.08940800     1.52826020     0.30892190
C     -0.03349452     0.02751459     0.02233049
O      0.76953124    -0.65174767     0.98727138
C     -1.43055953    -0.59713344    -0.08345209
C     -1.40025664    -2.09271157    -0.42205065
C     -2.77439499    -2.71389001    -0.40340381
C     -3.02066133    -4.07088600     0.09826381
O     -3.35672364    -2.92879566     0.88837690
H      0.92129628     1.93437412     0.40288407
H     -0.60898834     2.06676151    -0.49035488
H     -0.62646481     1.72477430     1.24548983
H      0.49791192    -0.13365204    -0.92487136
H      0.36184923    -0.51596163     1.85046088
H     -1.95589961    -0.45785840     0.87200374
H     -2.01124133    -0.05022086    -0.83795537
H     -0.95500660    -2.24097304    -1.41543444
H     -0.75657231    -2.60852929     0.29690925
H     -3.48156125    -2.31468578    -1.13447124
H     -3.86612159    -4.64674178    -0.27639150
H     -2.18396539    -4.66347383     0.46670005
      21
Molecule      11625 -1906.35870662   CC(O)CCN1CC1
C     -0.18084803     1.50796800     0.08682231
C     -0.02939205    -0.00847129    -0.03667580
O      0.65316735    -0.36079552    -1.24057976
C      0.64367803    -0.62785248     1.19386080
C      0.75281115    -2.15028608     1.11456681
N      1.49000946    -2.68013690     2.25667211
C      0.70073967    -3.02114805     3.43569295
C      1.27326906    -4.08705147     2.56756971
H      0.79838566     1.98609714     0.21620381
H     -0.64455860     1.91750271    -0.81463628
H     -0.79783556     1.77731508     0.95023856
H     -1.02517971    -0.45473803    -0.15793106
H      1.53043829     0.03718937    -1.20203771
H      1.65114646    -0.20519100     1.31130930
H      0.08299984    -0.34287588     2.09325002
H     -0.25959431    -2.59139820     1.03775128
H      1.28916372    -2.42691757     0.20157277
H      1.15069142    -2.78677383     4.39630261
H     -0.37763806    -2.87177856     3.38901974
H      0.57572915    -4.64558417     1.94471535
H      2.15100506    -4.64539778     2.88081416
      20
Molecule      11626 -1844.99957572   CC(O)COC1CC1
C     -0.51736679     1.33878633     0.12728305
C      0.18815737    -0.00293949    -0.08909994
O      1.12209426     0.06357020    -1.15816330
C      0.88963946    -0.50756011     1.17221762
O      1.95175316     0.39870710     1.44592910
C      2.77713187     0.00163137     2.49651803
C      3.88907985    -0.98024227     2.22980313
C      4.18766795     0.48941974     2.45855624
H      0.19165800     2.09018840     0.48696772
H     -0.94878643     1.68646031    -0.81464934
H     -1.32106489     1.24700257     0.86616619
H     -0.55039491    -0.75787028    -0.38514977
H      1.88806435     0.53144452    -0.80357977
H      0.19178343    -0.55349075     2.02292655
H      1.29211842    -1.51527948     0.99861762
H      2.27145095    -0.04943322     3.46135507
H      4.15166687    -1.69657160     3.00041753
H      3.98473005    -1.34760459     1.21402227
H      4.47267356     1.07544382     1.59224623
H      4.65544054     0.79433903     3.38762399
      14
Molecule      11627 -1486.73747711   O=C1C2CC1(C2)C#C
O     -0.02152506    -0.00940608     0.00455395
C     -0.03079878     1.17788553     0.01114967
C     -0.99611626     2.36907184     0.02675562
C     -0.02051832     2.97221060     1.09154371
C      0.96267564     2.38313549     0.00872544
C     -0.04032376     2.98416835    -1.04909137
C      2.38841735     2.40830210    -0.00443230
C      3.59141238     2.40745184    -0.01571786
H     -2.08220792     2.37928618     0.03688109
H     -0.01973075     4.06337689     1.13739222
H      0.00065908     2.51931455     2.08384772
H     -0.03753710     2.54238299    -2.04661164
H     -0.04025687     4.07577840    -1.08274567
H      4.65337908     2.40237076    -0.02566653
      13
Molecule      11628 -1402.41651972   O=C1C2CC1(C2)C#N
O     -0.02556831    -0.01203277     0.00453956
C     -0.03736791     1.17229191     0.01143239
C     -0.99199774     2.37064800     0.02735969
C     -0.01176257     2.97144701     1.09387420
C      0.95814701     2.38188873     0.00831042
C     -0.03278736     2.98327952    -1.05146893
C      2.39025037     2.40851257    -0.00558230
N      3.54678322     2.41378415    -0.01689202
H     -2.07749719     2.38629148     0.03807840
H     -0.00960877     4.06202295     1.13938353
H      0.01198286     2.51544226     2.08387480
H     -0.02849735     2.53822201    -2.04671310
H     -0.03140664     4.07429129    -1.08498789
      13
Molecule      11629 -1357.19128478   O=C1C2CC1(N2)C#C
O     -0.04032009    -0.02830824    -0.14325415
C     -0.03733175     1.14734386     0.02478238
C     -0.96367332     2.37984916     0.05274005
C     -0.02408770     2.98456418     1.12747703
C      0.94427384     2.37406033     0.06731434
N     -0.00986805     2.98636585    -0.97524495
C      2.36481767     2.44653217    -0.02073765
C      3.56522968     2.46714186    -0.08711175
H     -2.04219322     2.47103906    -0.04304246
H     -0.01484746     4.07526232     1.12525902
H     -0.02456845     2.54381127     2.12422341
H      0.00236215     2.43953761    -1.84197668
H      4.62562572     2.48969310    -0.14690627
      12
Molecule      11630 -1271.51427943   O=C1C2CC1(N2)C#N
O     -0.04322049    -0.03308345    -0.13525958
C     -0.04274661     1.14004581     0.02609904
C     -0.95975644     2.38092470     0.05272947
C     -0.01633916     2.98217471     1.12923112
C      0.93826571     2.37471876     0.06170283
N     -0.00276924     2.98633718    -0.97512492
C      2.36712738     2.45710096    -0.02949412
N      3.52118532     2.48365730    -0.09368868
H     -2.03759009     2.47608808    -0.04173446
H     -0.00650224     4.07245143     1.12995195
H     -0.01206260     2.53617090     2.12307344
H      0.00850129     2.44519594    -1.84509683
      12
Molecule      11631 -1286.99180048   O=C1C2CC1(O2)C#C
O     -0.06495943    -0.05255760    -0.09884385
C     -0.04618011     1.12121248     0.03423497
C     -0.93516584     2.39051703     0.04864923
C     -0.02436552     2.97288638     1.15249996
C      0.93715158     2.35679731     0.09667538
O      0.02287132     2.90570705    -0.96195438
C      2.34698410     2.46844319    -0.04465086
C      3.54426372     2.51973491    -0.13863854
H     -1.99428122     2.54037018    -0.14004083
H     -0.00013874     4.06330100     1.15051186
H     -0.04735127     2.53482624     2.15274404
H      4.60219624     2.56861869    -0.22777715
      11
Molecule      11632 -1199.98573008   O=C1C2CC1(O2)C#N
O     -0.06963514    -0.05803402    -0.08429733
C     -0.05167864     1.11361222     0.03697422
C     -0.93021907     2.39134423     0.04757535
C     -0.01852721     2.96920715     1.15611915
C      0.93045350     2.35746759     0.09327525
O      0.03750330     2.90583125    -0.95969643
C      2.35096022     2.47813895    -0.04913000
N      3.50255296     2.53506238    -0.13149868
H     -1.98738740     2.54696204    -0.14465980
H      0.00602136     4.05931076     1.15836777
H     -0.04010637     2.52488704     2.15308581
      14
Molecule      11633 -1459.41571483   O=CC12CC(C1)C2=O
O     -0.03537096    -0.01583659     0.13011579
C      0.02104820     1.17766899    -0.03966781
C      1.28450092     1.95473025    -0.02019475
C      2.75017232     1.41792807    -0.01302894
C      2.94848759     2.97460205     0.01459837
C      1.78616874     3.04332905    -1.03799168
C      1.82166339     2.97558174     1.04756402
O      1.50139503     3.46514589     2.07976157
H     -0.89706752     1.78384229    -0.20662133
H      3.07449099     0.84658871     0.85655450
H      3.05237685     0.94531981    -0.94981404
H      3.88296816     3.52980048     0.01020733
H      2.04765602     2.63898512    -2.01854022
H      1.22182885     3.97393985    -1.11421380
      13
Molecule      11634 -1326.01159429   O=CC12CC(N1)C2=O
O     -0.69581180     0.87576629     0.53406110
C      0.29161373     0.82469037    -0.15646748
C      1.39652210     1.81479929    -0.07873929
C      1.84348589     2.73466119     1.09496359
C      2.90586054     2.96103762    -0.02946367
N      2.85753696     1.46926038    -0.37069835
C      1.70959689     3.07248481    -0.98529623
O      1.24898674     3.72490319    -1.85452502
H      0.43754972     0.03831622    -0.92806330
H      1.19747685     3.56088617     1.40182677
H      2.23325384     2.17751677     1.95132717
H      3.83982538     3.51750718     0.00638567
H      3.21575963     0.96412376     0.44793657
      12
Molecule      11635 -1258.72438143   O=CC12CC(O1)C2=O
O      0.03828388    -0.03415832    -0.08217012
C      0.01746469     1.15893740     0.06903947
C      1.22203040     2.02867480     0.02598672
C      1.76487367     3.04635535     1.06751821
C      2.87324921     2.88795644    -0.00019011
O      2.57233672     1.43447989    -0.04943199
C      1.78366089     3.01664172    -1.09124979
O      1.54898872     3.44900492    -2.16373431
H     -0.92623171     1.72393943     0.23630894
H      1.26568981     4.01178064     1.17734252
H      2.02325896     2.57496841     2.01704951
H      3.91926615     3.18338066     0.02431164
      18
Molecule      11636 -1786.76544198   CC1C2CC1(C2)C#C
C     -0.15001795     1.58017312    -0.00278119
C      0.02631508     0.07139303     0.00817356
C      1.19497273    -0.64739264    -0.74088823
C      2.16449491    -0.16067257     0.37380364
C      0.87841734    -0.64946383     1.12309469
C      0.90888167    -1.88252317     0.15916966
C      0.63111923    -0.64624754     2.53600031
C      0.41267143    -0.63219285     3.71951200
H      0.78540482     2.13076840     0.12160422
H     -0.60030270     1.90161570    -0.94846106
H     -0.82495788     1.88724709     0.80340171
H     -0.94412161    -0.41465948    -0.14591860
H      1.38078656    -0.65150251    -1.81487781
H      3.06086731    -0.76447883     0.53605039
H      2.39729455     0.90291053     0.42558169
H     -0.04241898    -2.39938340     0.00822545
H      1.73335720    -2.58362570     0.30882940
H      0.22197434    -0.62312560     4.76392532
      17
Molecule      11637 -1704.30003009   CC1C2CC1(C2)C#N
C     -0.15135747     1.58314918    -0.00215687
C      0.02296507     0.07461581     0.01250681
C      1.19227485    -0.64743439    -0.73769332
C      2.16596607    -0.15902647     0.37550191
C      0.88112060    -0.64795425     1.11732649
C      0.90708316    -1.88395364     0.16400143
C      0.63736809    -0.64623945     2.53796346
N      0.43215552    -0.63472955     3.67638551
H      0.78253449     2.13454133     0.12800492
H     -0.59206028     1.89762631    -0.95424929
H     -0.83532591     1.89384529     0.79450800
H     -0.94635763    -0.41327677    -0.13736302
H      1.37623700    -0.65239319    -1.81122341
H      3.06061000    -0.76380821     0.53848035
H      2.39605746     0.90431932     0.42832958
H     -0.04518320    -2.39861213     0.01745958
H      1.73160075    -2.58355143     0.31512434
      16
Molecule      11638 -1573.45426565   CC1C2CC1(N2)C#N
C     -0.15294286     1.61646591    -0.01911937
C      0.02046973     0.10730866     0.01700093
C      1.18211283    -0.65434510    -0.69885139
C      2.17474744    -0.14975723     0.37966652
C      0.88449488    -0.62996606     1.10258339
N      0.95861784    -1.85922483     0.20806576
C      0.63021593    -0.71278296     2.52127708
N      0.40517387    -0.75052151     3.65473399
H      0.78414294     2.16516939     0.09880258
H     -0.59761406     1.91834526    -0.97329588
H     -0.83210391     1.93897599     0.77683528
H     -0.94719019    -0.38925659    -0.12292579
H      1.35722180    -0.77563964    -1.76709906
H      3.04427901    -0.78460763     0.54348536
H      2.40828427     0.91197571     0.41685577
H      0.00786084    -2.21750721     0.06394295
      16
Molecule      11639 -1590.95675976   CC1C2CC1(O2)C#C
C     -0.15594168     1.62705592    -0.05558746
C      0.01666911     0.12061753     0.01010768
C      1.18326354    -0.65255862    -0.66610448
C      2.18308654    -0.13095178     0.38983027
C      0.88136685    -0.59270509     1.10807952
O      0.89051751    -1.79782560     0.22799836
C      0.61793743    -0.73677048     2.50731512
C      0.39067533    -0.81890961     3.68511391
H      0.78195183     2.17699470     0.05376106
H     -0.60081039     1.91451087    -1.01423935
H     -0.83461864     1.96384486     0.73504358
H     -0.93172511    -0.40598985    -0.12361250
H      1.34659678    -0.87543223    -1.71960899
H      3.04163470    -0.77879876     0.56615635
H      2.44070099     0.92873158     0.40976634
H      0.19103601    -0.90043710     4.72516271
      15
Molecule      11640 -1506.04845351   CC1C2CC1(O2)C#N
C     -0.15786285     1.63111730    -0.05181567
C      0.01312824     0.12544867     0.01426719
C      1.18105287    -0.64942074    -0.66406787
C      2.18463072    -0.12775253     0.39172513
C      0.88388704    -0.59313437     1.09982520
O      0.88761763    -1.79486023     0.24001171
C      0.62174746    -0.74009426     2.51121718
N      0.40630453    -0.80983816     3.64455465
H      0.77844473     2.18211734     0.06298373
H     -0.59619476     1.91448141    -1.01434493
H     -0.84360397     1.96791435     0.73220249
H     -0.93408719    -0.40311893    -0.11619142
H      1.34228737    -0.87758466    -1.71592721
H      3.04237204    -0.77594132     0.56795162
H      2.43878392     0.93193667     0.41204863
      17
Molecule      11641 -1651.91491211   CC1N2CC1(C2)C#C
C     -0.07500781     1.56128486    -0.07632028
C      0.11209403     0.06053280     0.00077306
N      1.31832389    -0.58543455    -0.72436504
C      2.15152511    -0.13893815     0.48837873
C      0.85869969    -0.66103195     1.17088337
C      0.99498948    -1.81379613     0.13982579
C      0.51647686    -0.71726226     2.56770718
C      0.22158784    -0.75754405     3.73358855
H     -0.28311801     1.85185615    -1.11127749
H     -0.93717337     1.85172126     0.53294196
H      0.78508062     2.13787705     0.26940584
H     -0.81824517    -0.43597781    -0.29701675
H      3.06073733    -0.72836135     0.62949426
H      2.37206281     0.92729072     0.52426129
H      0.08439207    -2.33907230    -0.15942569
H      1.83794219    -2.49845763     0.25815664
H     -0.03755438    -0.79530429     4.76282322
      16
Molecule      11642 -1568.60801002   CC1N2CC1(C2)C#N
C     -0.07695225     1.56291372    -0.07899882
C      0.10779671     0.06242996    -0.01086516
N      1.33241404    -0.58016896    -0.71234114
C      2.14209160    -0.14089140     0.52030685
C      0.83549292    -0.66993164     1.16040243
C      0.99138490    -1.81816312     0.13317229
C      0.46266696    -0.73844326     2.55902802
N      0.15636397    -0.78501633     3.67315778
H     -0.26215284     1.85763658    -1.11685907
H     -0.95308668     1.84889465     0.51174188
H      0.77491238     2.13786294     0.28840458
H     -0.81407520    -0.43480197    -0.32960782
H      3.04636848    -0.73196363     0.67833996
H      2.35687122     0.92497891     0.57146024
H      0.08669836    -2.33946407    -0.18692309
H      1.83193188    -2.50153308     0.26719741
      17
Molecule      11643 -1651.00565089   CN1C2CC1(C2)C#C
C      0.05056993     1.49822524    -0.16014410
N      0.01446575     0.05056862     0.01934758
C     -1.04239483    -0.55669789     0.92865574
C     -0.12982012    -1.80726729     0.98610433
C      0.77427597    -0.55591888     1.20814737
C     -0.31827884    -0.02577192     2.19585301
C      2.20035936    -0.48478024     1.33577890
C      3.39544472    -0.41163547     1.45086683
H      1.03533383     1.76848307    -0.55406245
H     -0.69553175     1.76479875    -0.91598919
H     -0.13727087     2.11491300     0.73168539
H     -2.10254549    -0.50946359     0.68007296
H     -0.25030645    -2.47637541     1.83897652
H      0.02571399    -2.32294139     0.03901332
H     -0.33582172     1.04694130     2.38215948
H     -0.45117083    -0.58513149     3.12544965
H      4.45119934    -0.35248316     1.54928153
      16
Molecule      11644 -1567.20866391   CN1C2CC1(C2)C#N
C      0.04671052     1.50271812    -0.16247114
N      0.01803750     0.05364797     0.01852359
C     -1.04001848    -0.56099065     0.92703220
C     -0.11956925    -1.80797547     0.98452724
C      0.76621850    -0.54806551     1.20527362
C     -0.31922413    -0.02376648     2.19722666
C      2.20186909    -0.47181805     1.33316642
N      3.35018430    -0.39907240     1.44614566
H      1.02515146     1.77691301    -0.56843239
H     -0.70887038     1.76048276    -0.91111864
H     -0.13621095     2.11747709     0.73076361
H     -2.09914737    -0.51895884     0.67686710
H     -0.23414578    -2.47566373     1.83843888
H      0.04206262    -2.32073269     0.03752025
H     -0.34094067     1.04881685     2.37997608
H     -0.44684600    -0.58415496     3.12610664
      15
Molecule      11645 -1453.18203577   NC1C2CC1(N2)C#N
N      0.27989584     1.48053805    -0.05755402
C      0.04501980     0.07412209     0.01152208
C     -0.11489759    -0.65385951     1.37591084
C     -1.56713964    -0.11740413     1.49379871
C     -1.38621533    -0.64911180     0.04640884
N     -0.72112237    -1.85852486     0.67054746
C     -2.36209122    -0.74186564    -1.00805063
N     -3.11681441    -0.77044739    -1.88441507
H      0.22900055     1.82080497    -1.01122855
H     -0.36105244     2.02573809     0.50654978
H      0.72787079    -0.43720928    -0.67555715
H      0.62194633    -0.77064401     2.16919059
H     -2.23550528    -0.71305910     2.11431816
H     -1.71968789     0.95384083     1.62445631
H     -0.03890147    -2.24807102     0.01014514
      14
Molecule      11646 -1385.37022500   NC1C2CC1(O2)C#N
N      0.31020311     1.49013588    -0.04141498
C      0.05289606     0.09159987     0.01203164
C     -0.14690735    -0.64825296     1.36126401
C     -1.58587293    -0.09075430     1.49633636
C     -1.38621472    -0.61211326     0.05072123
O     -0.70429420    -1.79481010     0.60102156
C     -2.35299791    -0.77653265    -1.00199560
N     -3.11483086    -0.84358626    -1.86957363
H      0.32666177     1.83214270    -0.99496004
H     -0.34727421     2.04966381     0.48823517
H      0.71820043    -0.45244513    -0.66020516
H      0.58007644    -0.87182850     2.13950725
H     -2.26030878    -0.69550488     2.10220414
H     -1.73394798     0.98037860     1.64966196
      16
Molecule      11647 -1601.71917467   OC1C2CC1(C2)C#C
O      0.21877482     1.37991670    -0.19122461
C      0.05503420     0.00729839    -0.03346249
C     -0.01486057    -0.66867299     1.37055144
C     -1.46543792    -0.11884948     1.50736611
C     -1.37790608    -0.65725551     0.03652154
C     -0.63511614    -1.89246430     0.64195365
C     -2.40313002    -0.64735576    -0.96365168
C     -3.25760652    -0.62664761    -1.81075834
H     -0.36335673     1.84883826     0.41535942
H      0.73467954    -0.46179026    -0.74914539
H      0.75877154    -0.68361019     2.13712094
H     -2.13623689    -0.66650992     2.17345718
H     -1.60467271     0.95795507     1.64293387
H      0.01173664    -2.45217212    -0.03861558
H     -1.25169204    -2.55445942     1.25231558
H     -4.00945490    -0.61016480    -2.56029936
      15
Molecule      11648 -1519.01405416   OC1C2CC1(C2)C#N
O     -0.02350518     1.43960709    -0.05831130
C      0.01804866     0.04612875     0.01468710
C     -0.05371259    -0.67063860     1.40498217
C     -1.51338435    -0.13779985     1.52562151
C     -1.37399039    -0.64996818     0.05230178
C     -0.63079283    -1.89175930     0.63636238
C     -2.37695854    -0.64112286    -0.98250411
N     -3.17988870    -0.64042299    -1.81469260
H      0.87756408     1.77575124    -0.04316504
H      0.72778549    -0.38471166    -0.70289021
H      0.70943065    -0.68674995     2.18158741
H     -2.19075153    -0.71109467     2.16147289
H     -1.63798691     0.93660471     1.64393037
H      0.03721863    -2.42351686    -0.04597014
H     -1.25169136    -2.57708844     1.21448168
      15
Molecule      11649 -1473.52212769   OC1C2CC1(N2)C#C
O      0.16285454     1.44867021     0.07962319
C      0.03834187     0.05867400     0.03395249
C     -0.08461945    -0.68317091     1.38245612
C     -1.52122214    -0.12354312     1.53457304
C     -1.38138474    -0.63314279     0.06796453
N     -0.70660730    -1.86694832     0.65924816
C     -2.36215186    -0.68880352    -0.97394499
C     -3.16584788    -0.70371871    -1.86920428
H      0.02900158     1.79651128    -0.80839357
H      0.72951516    -0.40324310    -0.68662323
H      0.67520159    -0.81844813     2.15078288
H     -2.19088369    -0.71417558     2.15891735
H     -1.62136743     0.95174930     1.66474632
H     -0.03766064    -2.24277368    -0.02422939
H     -3.88457717    -0.72824768    -2.65074128
      14
Molecule      11650 -1389.58583361   OC1C2CC1(N2)C#N
O      0.17529579     1.44715899     0.09143543
C      0.05165128     0.06322394     0.03616145
C     -0.08693520    -0.68487372     1.38325065
C     -1.52471413    -0.11941371     1.52697612
C     -1.36905691    -0.63087036     0.06744838
N     -0.71072031    -1.86505058     0.65081997
C     -2.34999610    -0.68423234    -0.98648794
N     -3.11203624    -0.69047227    -1.85641970
H      0.14354238     1.80099894    -0.80370866
H      0.74200084    -0.40086774    -0.68219897
H      0.66522099    -0.82622507     2.15705447
H     -2.20066496    -0.70910257     2.14448363
H     -1.62228565     0.95605361     1.65410545
H     -0.04045343    -2.24666521    -0.02749844
      14
Molecule      11651 -1406.40183236   OC1C2CC1(O2)C#C
O      0.19289238     1.46243332     0.09936516
C      0.05192832     0.07856600     0.03373396
C     -0.11544812    -0.67744446     1.36691360
C     -1.53843689    -0.09898313     1.53243176
C     -1.37626537    -0.59626313     0.06796666
O     -0.68105613    -1.80389342     0.58895850
C     -2.34663463    -0.72225815    -0.97323114
C     -3.15506651    -0.78305903    -1.86158997
H      0.16957806     1.81466436    -0.79615404
H      0.72901420    -0.41080970    -0.67406685
H      0.63146380    -0.91611683     2.12168041
H     -2.21577298    -0.69918664     2.13995581
H     -1.63807934     0.97553444     1.68498267
H     -3.87295120    -0.84828833    -2.64183733
      13
Molecule      11652 -1321.36425916   OC1C2CC1(O2)C#N
O      0.20246754     1.46234735     0.11303531
C      0.06212270     0.08530869     0.03637531
C     -0.11845768    -0.67916084     1.36662245
C     -1.54255140    -0.09482314     1.52742159
C     -1.36693098    -0.59273773     0.06968419
O     -0.68985486    -1.79953222     0.57472519
C     -2.33924663    -0.71487728    -0.98508306
N     -3.10788253    -0.75738972    -1.84765641
H      0.27026861     1.82042541    -0.77795232
H      0.73637062    -0.40592039    -0.67172182
H      0.62135847    -0.92866715     2.12386368
H     -2.22539370    -0.69372355     2.12922185
H     -1.63760391     0.97973104     1.67908616
      18
Molecule      11653 -1759.59177194   CC1C2CC1(C2)C=O
C     -0.14775505     1.57677252     0.02336099
C      0.02799116     0.06714250     0.02969699
C      1.18956379    -0.64309232    -0.74044482
C      2.17933783    -0.16560525     0.36479947
C      0.91525159    -0.65809438     1.11949138
C      0.90823860    -1.88745863     0.15036077
C      0.67191812    -0.67985584     2.58664567
O      1.43124262    -0.23747409     3.41367256
H      0.78286869     2.12426706     0.18757019
H     -0.55894631     1.90103560    -0.93915206
H     -0.85542696     1.88567889     0.80015993
H     -0.94243788    -0.42098013    -0.11825041
H      1.35667718    -0.63796714    -1.81838905
H      3.07864048    -0.77022489     0.50233427
H      2.41593529     0.89631586     0.41748493
H     -0.04869793    -2.39536628     0.00407150
H      1.72998719    -2.59587745     0.27932879
H     -0.29822895    -1.14272970     2.88664403
      16
Molecule      11654 -1564.52480591   CC1C2CC1(O2)C=O
C     -0.08859868     1.64314763     0.07228883
C      0.04061379     0.13217177     0.08890896
C      1.12270119    -0.66365341    -0.69685059
C      2.22495126    -0.18480282     0.27627625
C      0.98212686    -0.63972702     1.08608345
O      0.87136384    -1.81893835     0.20224092
C      0.80286200    -0.83314345     2.55510191
O      1.05522630     0.01948217     3.36852145
H      0.87134306     2.16149469     0.12278822
H     -0.59625605     1.96604179    -0.84311296
H     -0.69333907     1.98056381     0.92000231
H     -0.93091520    -0.36501818     0.02516169
H      1.18727540    -0.87538655    -1.76422813
H      3.08253859    -0.85228260     0.36094964
H      2.50354244     0.86827224     0.29377357
H      0.39361528    -1.82817315     2.83763421
      17
Molecule      11655 -1623.72781427   CC1N2CC1(C2)C=O
C     -0.04546156     1.55449521     0.02097998
C      0.12821256     0.04954276     0.04338030
N      1.31008845    -0.57638856    -0.74027121
C      2.18793883    -0.17835239     0.46774209
C      0.92037622    -0.71348255     1.15940208
C      0.99643012    -1.83432387     0.08864334
C      0.61152791    -0.82102213     2.61706488
O      1.34112777    -0.42578449     3.49297204
H     -0.23608361     1.88171935    -1.00652657
H     -0.91377658     1.83486578     0.62627836
H      0.81596938     2.10825255     0.39819071
H     -0.81260596    -0.43036290    -0.24839216
H      3.09646763    -0.77810063     0.55329315
H      2.41950113     0.88342918     0.52936752
H      0.07176898    -2.33703407    -0.20633371
H      1.83416807    -2.53226836     0.15494652
H     -0.36892125    -1.29770182     2.85474364
      17
Molecule      11656 -1624.01395859   CN1C2CC1(C2)C=O
C      0.01437383     1.35827131    -0.39304246
N     -0.03069669    -0.06205183    -0.04906938
C     -1.03239149    -0.51976986     1.00402550
C     -0.15933401    -1.79274867     1.12978036
C      0.78753375    -0.54684718     1.14691122
C     -0.19287039     0.11800660     2.15022590
C      2.27954578    -0.57199905     1.13581522
O      2.96728870    -0.29675918     2.08662617
H      0.93303107     1.55201477    -0.95599794
H     -0.82895357     1.57142121    -1.05804993
H     -0.02626023     2.07067179     0.44369666
H     -2.10744764    -0.45655057     0.82962426
H     -0.22713208    -2.35943881     2.05880403
H     -0.09641289    -2.41108212     0.23483612
H     -0.17083378     1.20389639     2.22249266
H     -0.27075951    -0.33570248     3.14039909
H      2.72008142    -0.88708515     0.16271148
      16
Molecule      11657 -1575.05002223   OC1C2CC1(C2)C=O
O      0.16350657     1.37923154    -0.20606409
C      0.02976394     0.00646176    -0.04186451
C     -0.00851106    -0.66939013     1.36275877
C     -1.46768700    -0.14216975     1.52815924
C     -1.39875081    -0.67890490     0.07115433
C     -0.61549347    -1.90456595     0.63724368
C     -2.46973063    -0.67272243    -0.95702877
O     -3.52745492    -0.10434575    -0.83172096
H     -0.39000677     1.84048172     0.43297840
H      0.70276878    -0.45431530    -0.76923388
H      0.78093189    -0.67374092     2.11465157
H     -2.11238775    -0.69956441     2.21101299
H     -1.62044441     0.93106783     1.67023724
H      0.03520087    -2.44468049    -0.05566932
H     -1.20161431    -2.58493884     1.25750844
H     -2.21993163    -1.22696095    -1.89151416
      15
Molecule      11658 -1447.05879837   OC1C2CC1(N2)C=O
O     -0.11509161     1.50795197     0.12210538
C     -0.09240890     0.11458705     0.02770595
C     -0.00739107    -0.70461252     1.34356219
C     -1.46361943    -0.28980775     1.66669091
C     -1.40702848    -0.71155009     0.16080745
N     -0.59626947    -1.90877756     0.61726768
C     -2.53773450    -0.77549431    -0.80625884
O     -2.76864169     0.11799345    -1.58672114
H     -0.60554810     1.84050682    -0.63845449
H      0.57245782    -0.24233795    -0.77348200
H      0.83506801    -0.80915521     2.02690016
H     -2.01379021    -0.97196229     2.31406688
H     -1.64470750     0.76432644     1.86291002
H      0.03982048    -2.19066562    -0.13895143
H     -3.16710350    -1.69079300    -0.75934970
      14
Molecule      11659 -1379.81049110   OC1C2CC1(O2)C=O
O     -0.03332526     1.51550529     0.12950757
C     -0.07591606     0.13115368     0.01424904
C     -0.04854516    -0.68906385     1.32326709
C     -1.48086577    -0.21440267     1.66127083
C     -1.43048093    -0.65875142     0.17089075
O     -0.62009594    -1.82659041     0.56043552
C     -2.53028147    -0.83930139    -0.81746594
O     -3.11446133     0.08948477    -1.31910603
H     -0.32901205     1.90089986    -0.70229180
H      0.55886371    -0.27722366    -0.77978486
H      0.78884275    -0.90547951     1.98518348
H     -2.04874831    -0.87808623     2.31346913
H     -1.63229828     0.84562078     1.85921825
H     -2.76326540    -1.89739153    -1.06759910
      18
Molecule      11660 -1770.15589385   CCC12CC(C1)C2=O
C     -0.05188726     1.53929960     0.03521208
C      0.03078908     0.00796899    -0.01988067
C      0.72052004    -0.48991627    -1.26088370
C      2.19288623    -0.21700618    -1.75581680
C      1.61169412    -1.13929382    -2.87894132
C      0.97825605    -1.97431005    -1.71595017
C      0.35514119    -0.26852932    -2.74166224
O     -0.46597547     0.28496042    -3.40785210
H      0.94607928     1.98972472     0.05408144
H     -0.58125699     1.93059228    -0.83856936
H     -0.58342767     1.86987976     0.93215478
H      0.55028003    -0.37458771     0.86793982
H     -0.98073236    -0.41655871     0.00934545
H      2.45944282     0.80627835    -2.02693232
H      2.96336211    -0.68996072    -1.14111924
H      2.11688981    -1.50749953    -3.76823353
H      1.70558391    -2.51030226    -1.10044685
H      0.10754883    -2.59152712    -1.94725836
      17
Molecule      11661 -1638.33748973   CCC12CC(N1)C2=O
C     -0.00887243     1.53747740    -0.02387030
C     -0.02117348     0.00568021     0.06069409
C     -1.41017171    -0.55741384    -0.01505885
C     -1.90669154    -2.04396999     0.04656445
C     -3.20742112    -1.18396768     0.03770690
N     -2.53347626    -0.17914921     0.97140550
C     -2.51822737    -0.38248265    -1.08217670
O     -2.70259548     0.06727491    -2.16601716
H      1.01179372     1.92270960     0.05121964
H     -0.43381530     1.87622771    -0.97320243
H     -0.60380660     1.97449632     0.78272656
H      0.56573122    -0.42496256    -0.76025929
H      0.45764280    -0.32997627     0.98977509
H     -1.69763553    -2.71459262    -0.79350441
H     -1.71185834    -2.52464643     1.01030809
H     -4.24105407    -1.49608936     0.16798075
H     -2.33590267    -0.67392909     1.84886644
      16
Molecule      11662 -1574.11252309   CCC12CC(O1)C2=O
C     -0.02743266     1.52827079     0.02011392
C     -0.01423982    -0.00582280     0.03432116
C     -1.38563901    -0.58685917    -0.09992836
C     -1.89580066    -2.05059907    -0.00285232
C     -3.16098469    -1.16500377     0.03124499
O     -2.43155564    -0.22457709     0.92037803
C     -2.54326763    -0.31757947    -1.11049891
O     -2.81425396     0.30114828    -2.08668488
H      0.98588817     1.92433277     0.12754307
H     -0.44635862     1.90548006    -0.91717159
H     -0.63684678     1.91537776     0.84100324
H      0.59144076    -0.39275090    -0.79464369
H      0.44257709    -0.38011771     0.95837650
H     -1.73952000    -2.72074897    -0.85252230
H     -1.67618542    -2.51334781     0.96099358
H     -4.18627361    -1.41342147     0.29412885
      16
Molecule      11663 -1577.45652105   COC12CC(C1)C2=O
C      0.00075643     1.37109710     0.05975330
O     -0.04136773    -0.04621748    -0.07433210
C     -1.29890734    -0.56638646    -0.00721404
C     -2.49962891    -0.44478365    -1.03845516
C     -3.03686823    -1.41944882     0.05761842
C     -1.61928974    -2.09094379     0.02701092
C     -2.40788997    -0.44145421     1.06566367
O     -2.65057125     0.11437656     2.09265455
H      1.05430621     1.65521259     0.05221584
H     -0.50921431     1.86521004    -0.77840847
H     -0.45967305     1.69352260     1.00066569
H     -2.99851383     0.51975640    -1.14585864
H     -2.29790463    -0.91833029    -2.00153084
H     -4.00227934    -1.91205489     0.08593027
H     -1.39299444    -2.61628076    -0.90333822
H     -1.30166215    -2.65249026     0.90698740
      16
Molecule      11664 -1581.02328487   OCC12CC(C1)C2=O
O      0.01266691     1.39185699     0.04071550
C      0.00438055    -0.01889670    -0.11237311
C     -1.39944372    -0.55641613    -0.06102513
C     -2.59815808    -0.31171798    -1.04996310
C     -3.24642081    -1.17760808     0.08647738
C     -1.92962281    -2.03132179     0.03671842
C     -2.44848210    -0.26435468     1.02293838
O     -2.55174705     0.37046783     2.03033139
H     -0.39047661     1.58885351     0.89437057
H      0.47464279    -0.22723085    -1.07939287
H      0.61332045    -0.51645074     0.65973659
H     -2.94850967     0.71358799    -1.17469639
H     -2.49879596    -0.83200533    -2.00592312
H     -4.27115411    -1.53431125     0.15207688
H     -1.81113466    -2.61494017    -0.87960514
H     -1.66442896    -2.60863100     0.92466454
      15
Molecule      11665 -1448.30754221   OCC12CC(N1)C2=O
O      0.00741570     1.41969244    -0.04997146
C      0.03727469     0.00743832    -0.02945677
C     -1.35483296    -0.54998088    -0.08787842
C     -1.91933730    -2.00108674     0.06423479
C     -3.17608319    -1.07041089     0.05304664
N     -2.41513659    -0.06233567     0.91572923
C     -2.48684349    -0.36683983    -1.13228602
O     -2.68693587     0.02151970    -2.23413573
H     -0.73695685     1.69285164     0.50074783
H      0.60918042    -0.32218827    -0.90399491
H      0.55469069    -0.37810663     0.86614514
H     -1.77558280    -2.71981611    -0.74804825
H     -1.71986528    -2.44462321     1.04435767
H     -4.21831135    -1.32091077     0.23653851
H     -2.21650516    -0.52551596     1.80972924
      14
Molecule      11666 -1382.87022727   OCC12CC(O1)C2=O
O      0.52300268     0.53510080    -0.79618536
C     -0.14850404     0.20994929     0.40827006
C     -1.43913999    -0.49715816     0.10378177
C     -1.75128478    -1.94170976    -0.36627283
C     -3.11477737    -1.30976933    -0.00280586
O     -2.46118300    -0.68002025     1.17954936
C     -2.65841651    -0.02218849    -0.73860906
O     -3.03422556     0.87912899    -1.41441683
H     -0.01539256     1.18092035    -1.26739422
H      0.52512945    -0.43526130     0.98017509
H     -0.36839280     1.09464320     1.02388361
H     -1.55038769    -2.21309674    -1.40505698
H     -1.43109588    -2.69773542     0.35275158
H     -4.08713100    -1.77250334     0.14672807
      20
Molecule      11667 -1878.72444463   CC1C2CC1(CO)C2
C     -0.15158698     1.57974628    -0.01241747
C      0.02606933     0.06850694     0.02881499
C      1.19933287    -0.64980467    -0.71600982
C      2.16257754    -0.15770058     0.40242240
C      0.87533363    -0.64537292     1.13751389
C      0.61813842    -0.64650686     2.61732308
O      1.62951374    -1.42652986     3.24132316
C      0.91145051    -1.88131132     0.18849684
H      0.77703394     2.13294771     0.14817974
H     -0.55371922     1.88696837    -0.98444808
H     -0.86728387     1.90662496     0.75054604
H     -0.94402092    -0.41692560    -0.13802681
H      1.38705308    -0.65524611    -1.79087881
H      3.05929875    -0.75873150     0.56877287
H      2.39748330     0.90708945     0.44326660
H      0.62421907     0.39026113     2.99342512
H     -0.38560699    -1.05947229     2.81421699
H      1.47198688    -1.41769306     4.18989077
H     -0.03792702    -2.40108086     0.02628464
H      1.73529141    -2.58164364     0.34159159
      18
Molecule      11668 -1688.26779067   CC1C2CC1(CO)O2
C     -0.18624297     1.59801670    -0.14626141
C      0.02571022     0.10545266     0.04509073
C      1.23624015    -0.67242885    -0.54986878
C      2.18799746    -0.05088693     0.49452691
C      0.88183521    -0.50101569     1.20099380
C      0.60256155    -0.68585635     2.66369843
O      1.58246803    -1.51144945     3.26440709
O      0.95041688    -1.76741357     0.40797185
H      0.72640160     2.18469972    -0.01615272
H     -0.57048407     1.80051266    -1.15181976
H     -0.92819502     1.97458356     0.56607686
H     -0.90253855    -0.45725170    -0.08881432
H      1.43338646    -0.95796977    -1.58354075
H      3.06394550    -0.65332469     0.73374024
H      2.41553784     1.01483541     0.44014885
H      0.63302905     0.28061491     3.17855421
H     -0.41157883    -1.10027538     2.78388968
H      1.67819015    -2.27906689     2.68764841
      19
Molecule      11669 -1744.30501376   CC1N2CC1(CO)C2
C     -0.07840644     1.55656907    -0.07090252
C      0.11163870     0.05376550     0.01626519
N      1.32508896    -0.58104070    -0.71219504
C      2.14966055    -0.13849758     0.51267529
C      0.85679511    -0.66983264     1.17380510
C      0.50127110    -0.74810632     2.63488331
O      1.48853253    -1.54324078     3.27724332
C      1.00273690    -1.81677718     0.14815470
H     -0.23671152     1.84561666    -1.11526347
H     -0.97058805     1.85034178     0.49281632
H      0.76319489     2.13649425     0.31358759
H     -0.81510014    -0.44166588    -0.29875405
H      3.06092462    -0.72401628     0.65251961
H      2.36977010     0.92900574     0.54725313
H      0.46328491     0.26848039     3.06028525
H     -0.50476692    -1.18647378     2.74463926
H      1.27563429    -1.58933688     4.21381494
H      0.09841292    -2.34568826    -0.16793453
H      1.84813171    -2.49822063     0.26322773
      22
Molecule      11670 -2068.69728878   CCC12CC(C1)C2C
C      0.03403116     1.83865333     0.75712387
C     -0.01337104     0.31538454     0.59060805
C      0.81467475    -0.42979150     1.60964962
C      2.35957195    -0.34548808     1.83288102
C      1.84651225    -1.37447322     2.87764399
C      0.68924999    -0.37898848     3.16943542
C      0.98327724    -1.98756996     1.73056961
C     -0.19704804    -2.90765389     2.00663049
H      1.05729670     2.21604962     0.65929527
H     -0.57981215     2.33793274     0.00124485
H     -0.33773254     2.14025612     1.74197912
H     -1.05436216    -0.02866012     0.65727513
H      0.33340962     0.04304124    -0.41541156
H      2.99194223    -0.73267503     1.02773299
H      2.74716211     0.59730757     2.22898740
H      2.44662024    -1.91597928     3.61093103
H      0.97564764     0.56303535     3.64603871
H     -0.22416521    -0.77251918     3.61866186
H      1.59028941    -2.40908346     0.91888004
H     -0.84662582    -2.55557671     2.81202216
H     -0.81582646    -3.01921307     1.10886982
H      0.15551005    -3.90802457     2.28220358
      20
Molecule      11671 -1884.19946474   CCC12CC(C1)C2O
C      0.02011637     1.51399202    -0.07460938
C     -0.07063782    -0.01439540    -0.00035947
C     -1.48286630    -0.54249543     0.02408039
C     -2.58113723    -0.33257619     1.11341704
C     -3.25683336    -1.23515044     0.04415130
C     -2.62348848    -0.29727806    -1.02460575
C     -1.92653019    -2.04529812     0.03968603
O     -1.58656249    -2.91732353    -1.00203259
H      1.06243888     1.84653120    -0.09135279
H     -0.46663060     1.89679063    -0.97790916
H     -0.46598450     1.98257852     0.78761111
H      0.45296070    -0.46015671    -0.85657009
H      0.45419887    -0.37361189     0.89482966
H     -2.39392923    -0.77977249     2.09460708
H     -2.98345678     0.67883245     1.20425241
H     -4.27568169    -1.62359563     0.05997252
H     -3.02627551     0.71773640    -1.07695024
H     -2.48167176    -0.68754022    -2.03873756
H     -1.70168312    -2.58701634     0.96323051
H     -1.80504968    -2.50604749    -1.84436926
      20
Molecule      11672 -1878.69432417   CCC12CC(O1)C2C
C      0.06692673     1.53409692     0.03910727
C      0.01795323     0.00501981    -0.05491496
C      0.62895344    -0.52462051    -1.31904454
C      0.32796233    -0.17800409    -2.80389097
C      1.61439219    -1.02579853    -2.73445887
O      2.06513206    -0.20133147    -1.59070209
C      0.91926364    -2.00083006    -1.74722076
C      1.76850235    -2.87806839    -0.84777527
H      1.09731669     1.88993573    -0.04428468
H     -0.51369808     1.99821730    -0.76444421
H     -0.34193924     1.88029582     0.99267302
H      0.54648475    -0.44195271     0.79613983
H     -1.01883353    -0.35122730    -0.00205912
H     -0.56081236    -0.61676560    -3.26568238
H      0.48254478     0.86624603    -3.07688179
H      2.34720439    -1.23487170    -3.51451410
H      0.05504119    -2.53390453    -2.15913997
H      2.61905601    -2.31332510    -0.46011146
H      1.18428391    -3.25573349    -0.00130977
H      2.14758951    -3.74769983    -1.39557640
      18
Molecule      11673 -1695.54752802   CCC12CC(O1)C2O
C     -0.03982280     1.48844875    -0.18818486
C     -0.06404454    -0.02531883     0.05128981
C     -1.44733031    -0.58886023     0.16987139
C     -2.60969332    -0.26188410     1.13780021
C     -3.16389446    -1.16010976     0.01889834
O     -2.40075433    -0.35902694    -0.97650707
C     -1.91982001    -2.08023769     0.14878101
O     -1.55493138    -2.85715963    -0.94048113
H      0.98612440     1.84573873    -0.31453528
H     -0.60699534     1.74463053    -1.08700733
H     -0.48339179     2.03019507     0.65321491
H      0.44387559    -0.54976153    -0.76763136
H      0.48249310    -0.27981087     0.96828737
H     -2.56078822    -0.66700203     2.15235093
H     -2.96071462     0.76915928     1.10538932
H     -4.19599762    -1.40479101    -0.23216070
H     -1.80362639    -2.66871725     1.06192518
H     -1.69889311    -2.28302623    -1.70806705
      21
Molecule      11674 -1934.50062378   CCC12CN(C1)C2C
C      0.42151278     1.29793092     0.27431439
C      0.16874119    -0.20633946     0.11783296
C     -1.29751269    -0.55972368     0.00918514
C     -2.44583513    -0.33232269     1.02565536
N     -3.18868714    -1.02332917    -0.12960771
C     -2.35613596    -0.08520099    -1.02095222
C     -1.95657703    -1.96157551    -0.15931045
C     -1.75476755    -2.85635175    -1.36781424
H      1.49131307     1.51345773     0.35071318
H      0.02924665     1.85643908    -0.58216368
H     -0.06292622     1.68970364     1.17495647
H      0.69076669    -0.57806354    -0.77398513
H      0.60061483    -0.74609501     0.97121688
H     -2.43836203    -0.91495774     1.95217051
H     -2.78491157     0.69207601     1.20246600
H     -2.68643233     0.95607190    -0.96828812
H     -2.27313573    -0.40457462    -2.06057314
H     -1.93355806    -2.57877756     0.74765504
H     -1.67208446    -2.31759908    -2.31425327
H     -0.84024392    -3.44584534    -1.24055662
H     -2.59171717    -3.55759009    -1.45236877
      20
Molecule      11675 -1878.50105126   COC12CC(C1)C2C
C     -0.71077601     1.58811494    -0.32056290
O     -0.51852225     0.18716474    -0.30174682
C     -1.67088089    -0.54221544    -0.11042705
C     -2.62354908    -0.56035912     1.13091195
C     -3.16267423    -1.62874160     0.13726029
C     -2.95947102    -0.58654474    -1.00040875
C     -1.67982157    -2.09372446    -0.05768170
C     -1.23810493    -2.94005504    -1.24121418
H      0.26748659     2.04348757    -0.48938951
H     -1.39048120     1.89402749    -1.12845989
H     -1.11517745     1.95541378     0.63327514
H     -2.19849389    -0.92959601     2.06809796
H     -3.25739931     0.31629816     1.28626626
H     -4.03293429    -2.26433683     0.28479793
H     -3.61135180     0.29022320    -0.96410894
H     -2.85952276    -0.95792473    -2.02043097
H     -1.23345167    -2.48442622     0.86445035
H     -1.67002195    -2.62008949    -2.19247443
H     -0.14848409    -2.90337635    -1.34501741
H     -1.51854959    -3.98765274    -1.08606675
      18
Molecule      11676 -1693.20064261   COC12CC(C1)C2O
C      0.02687189     1.32123720     0.04323133
O      0.06864111    -0.08930691    -0.05233706
C      0.70485660    -0.56159266    -1.17429584
C      0.28741490    -0.40057354    -2.67376714
C      1.54332720    -1.31298555    -2.67032013
C      2.18962682    -0.34503586    -1.63658359
C      0.88305325    -2.06305899    -1.46564097
O      1.68427028    -2.76608594    -0.55450682
H      1.03580665     1.75582346     0.07186383
H     -0.52350270     1.76959677    -0.79616940
H     -0.48954443     1.56245809     0.97468607
H     -0.66117041    -0.85482178    -2.97406972
H      0.42313011     0.58837849    -3.11539532
H      2.02337313    -1.75715285    -3.53931962
H      2.44851848     0.64875283    -2.00985131
H      2.96118359    -0.76380818    -0.99252413
H     -0.04181863    -2.60699109    -1.70074415
H      1.86814784    -3.63476716    -0.92450357
      19
Molecule      11677 -1745.78154354   COC12CN(C1)C2C
C     -0.42759795     1.12370577     0.23543730
O     -0.15387178    -0.25796708     0.08999851
C      0.59040647    -0.57312890    -1.02683374
C      0.26845887    -0.40555203    -2.53747084
N      1.62267965    -1.12803548    -2.54417568
C      2.02245337    -0.13547684    -1.44147691
C      1.01576772    -2.00219279    -1.41348250
C      1.93860466    -2.86729456    -0.57949207
H      0.49593408     1.71361297     0.32124259
H     -1.01304669     1.51245202    -0.60968877
H     -1.00866623     1.24103353     1.15231421
H     -0.54633587    -0.99860132    -2.96074609
H      0.31585118     0.59357270    -2.97667238
H      2.16264774     0.88080734    -1.81762804
H      2.87474642    -0.44837165    -0.83943103
H      0.20233759    -2.61728600    -1.81426074
H      2.73713646    -2.31522241    -0.08021731
H      1.35437089    -3.37609861     0.19410386
H      2.39903676    -3.63437604    -1.21059337
      18
Molecule      11678 -1694.50209724   OCC12CC(C1)C2O
O      0.07896065     1.36635445     0.04899599
C     -0.01508411    -0.05256037     0.05057587
C     -1.43599217    -0.54906059     0.04201740
C     -2.54317328    -0.30173415     1.10806078
C     -3.23141560    -1.17171262     0.01947477
C     -2.53975561    -0.25356199    -1.03245965
C     -1.93452956    -2.03638834     0.03610669
O     -1.61237242    -2.91670146    -1.00280832
H     -0.33355198     1.68320341    -0.76098020
H      0.53466564    -0.49396255    -0.79671136
H      0.48719882    -0.38300135     0.96674217
H     -2.39272222    -0.76146801     2.08920292
H     -2.89654301     0.72697199     1.19563189
H     -4.26458117    -1.52031527     0.00857059
H     -2.90510077     0.77602362    -1.08428655
H     -2.39063386    -0.64430002    -2.04518671
H     -1.74890911    -2.58878661     0.96154133
H     -1.84026162    -2.51361883    -1.84654353
      16
Molecule      11679 -1506.17709295   OCC12CC(O1)C2O
O     -0.00169183     1.34210586    -0.18482946
C      0.01236949    -0.05762796     0.02512551
C     -1.37594863    -0.60226070     0.17321899
C     -2.51599861    -0.20227210     1.13338211
C     -3.12001670    -1.06525687     0.01303787
O     -2.30147804    -0.31311373    -0.98241452
C     -1.93326137    -2.06345152     0.14736831
O     -1.61599810    -2.86562890    -0.93625695
H     -0.64823324     1.50828449    -0.88114699
H      0.51726287    -0.59186811    -0.79558623
H      0.58219723    -0.24273464     0.94197002
H     -2.49576805    -0.61040056     2.14704954
H     -2.79065797     0.85085295     1.10007893
H     -4.16280334    -1.24711708    -0.24633795
H     -1.85915334    -2.65319312     1.06337733
H     -1.72187541    -2.29220821    -1.71007748
      13
Molecule      11680 -1346.11699767   N=C1CC2(CN12)C#N
N     -0.14968470     1.23358422    -0.00241783
C      0.00807428    -0.00838565     0.01572509
C      1.13735399    -1.03992458     0.08890853
C      0.01366009    -2.08358404     0.04052142
C     -1.00357887    -1.82554122     1.08468674
N     -1.05954581    -0.99045621    -0.13805296
C      0.03842715    -3.26613364    -0.76299807
N      0.09736549    -4.23327706    -1.39452261
H      0.74014755     1.72402504     0.09757079
H      1.75593016    -1.03585117    -0.81133138
H      1.77848808    -1.04447832     0.97379325
H     -1.83652142    -2.51633832     1.15496848
H     -0.69529755    -1.36868123     2.02185113
      13
Molecule      11681 -1372.94051744   N=C1OC2(CC12)C#C
N     -0.02547895     1.17611878    -0.07535609
C     -0.05487371    -0.07067052     0.02237698
O      0.98546654    -0.98886390     0.18541247
C      0.04496863    -2.09530324     0.01514074
C     -0.93891779    -2.05566881     1.13957795
C     -1.12334220    -1.10985070    -0.04230152
C      0.41235754    -3.19751100    -0.79336247
C      0.72688829    -4.14210624    -1.46754103
H      0.92899749     1.53287643    -0.00794082
H     -1.64935578    -2.87512332     1.17013975
H     -0.61568876    -1.67369174     2.10257247
H     -2.00342934    -1.10090262    -0.66739250
H      1.00726483    -4.97289075    -2.06705770
      12
Molecule      11682 -1286.80731270   N=C1OC2(CC12)C#N
N     -0.03249936     1.18041589    -0.06074865
C     -0.05747657    -0.06397071     0.02415171
O      0.98874884    -0.98860900     0.17676167
C      0.05093607    -2.08188210     0.01478811
C     -0.94042857    -2.06082619     1.13335168
C     -1.12349839    -1.11065989    -0.04348303
C      0.41100315    -3.18586904    -0.80828122
N      0.69039645    -4.09533312    -1.46581107
H      0.91638032     1.55054900     0.00855925
H     -1.64698941    -2.88388255     1.15710822
H     -0.61328442    -1.68772827     2.09811030
H     -1.99803820    -1.10903701    -0.67638490
      14
Molecule      11683 -1501.95646426   O=C1CC2(CC12)C#C
O      0.03760984     0.04837490    -0.13153171
C      0.02825471     1.23491650     0.02715563
C     -1.12095794     2.26715954     0.16949339
C     -0.05637595     3.37452946    -0.00124547
C      0.94186686     3.25186622     1.10634577
C      1.08592297     2.29376590    -0.06195858
C     -0.20112615     4.52766491    -0.81935411
C     -0.34600790     5.50142531    -1.51131014
H     -1.80487677     2.18424129    -0.67892024
H     -1.69400718     2.28153439     1.10068285
H      1.70661331     4.01987751     1.14127453
H      0.62304137     2.88671852     2.07882123
H      1.98358363     2.27155380    -0.66691529
H     -0.46960420     6.36110201    -2.12210083
      13
Molecule      11684 -1417.92792629   O=C1CC2(CC12)C#N
O      0.03499772     0.04429890    -0.08550637
C      0.02285331     1.23260766     0.03389766
C     -1.12524239     2.27196851     0.15024330
C     -0.05007508     3.36811688    -0.00938190
C      0.94926380     3.25145433     1.10010833
C      1.08595742     2.29454425    -0.06823713
C     -0.17984131     4.52565806    -0.83042407
N     -0.29787982     5.46456624    -1.49656694
H     -1.79553675     2.18637273    -0.70871464
H     -1.71222867     2.29810779     1.07163523
H      1.71571218     4.01753459     1.13642360
H      0.61795092     2.89313674     2.07020155
H      1.97863453     2.27370716    -0.68011676
      13
Molecule      11685 -1379.61910071   O=C1CC2(CN12)C#C
O      0.06582201     0.03153452    -0.03619482
C     -0.00304022     1.21602912     0.03680488
C     -1.13513647     2.24476681     0.17349947
C     -0.02064300     3.29833500     0.10215758
C      1.00660329     3.02356936     1.12581259
N      1.06510710     2.19587892    -0.11270592
C     -0.06807109     4.47974321    -0.68887809
C     -0.14812542     5.48695022    -1.34079243
H     -1.78591208     2.23824502    -0.70355015
H     -1.74266138     2.21729226     1.08110299
H      1.84366635     3.70904809     1.19784948
H      0.72053905     2.54681134     2.06092917
H     -0.20676059     6.37337743    -1.92300179
      12
Molecule      11686 -1294.01927903   O=C1CC2(CN12)C#N
O      0.06672796     0.03371289    -0.00798022
C     -0.00961336     1.21631974     0.03830568
C     -1.14076911     2.25024465     0.16028474
C     -0.01613635     3.29175344     0.09917068
C      1.01575891     3.02469185     1.12266120
N      1.05987534     2.20544700    -0.11998533
C     -0.05305034     4.47954681    -0.69666667
N     -0.11749423     5.45187868    -1.31909989
H     -1.78289874     2.24451034    -0.72316343
H     -1.75533807     2.23005331     1.06254880
H      1.85367205     3.70906218     1.19422644
H      0.72123623     2.55062620     2.05579205
      13
Molecule      11687 -1372.56275673   O=C1CC2(NC12)C#C
O      0.05617861     0.02397055    -0.07416404
C      0.02399854     1.21165003     0.04376408
C     -1.13323887     2.24551538     0.16185549
C     -0.06608313     3.33571330    -0.06664048
N      0.86100890     3.20267566     1.07652665
C      1.05742681     2.30911608    -0.10460082
C     -0.19386424     4.52864665    -0.82464757
C     -0.32544397     5.54464239    -1.45581631
H     -1.83355624     2.12868466    -0.66876795
H     -1.66740359     2.30199427     1.11157527
H      1.56235522     3.93989795     0.99072829
H      1.98793319     2.31017710    -0.65822633
H     -0.43754068     6.43973034    -2.01637518
      12
Molecule      11688 -1287.17942582   O=C1CC2(NC12)C#N
O      0.04425537     0.02640127    -0.05318433
C      0.01517522     1.21351142     0.04106673
C     -1.13681079     2.25731131     0.14472712
C     -0.05596902     3.33474277    -0.06203402
N      0.86885350     3.19172817     1.07815726
C      1.06134406     2.30897870    -0.10756279
C     -0.16054050     4.53493265    -0.82124102
N     -0.25591451     5.51509460    -1.42920576
H     -1.82537875     2.14897017    -0.69678122
H     -1.68373738     2.31766263     1.08641979
H      1.57865819     3.92315391     1.01524641
H      1.98821517     2.31303908    -0.66704705
      12
Molecule      11689 -1307.21329312   O=C1CC2(OC12)C#C
O      0.06054729     0.00590349    -0.01445012
C      0.01662534     1.19563585     0.04984322
C     -1.14611769     2.23187611     0.11642514
C     -0.06782559     3.31240728    -0.10556787
O      0.82639958     3.19105407     1.00606341
C      1.04943851     2.31082373    -0.10835418
C     -0.18314010     4.54423843    -0.80372066
C     -0.32898726     5.58024618    -1.39555231
H     -1.83282551     2.09212993    -0.72276024
H     -1.69995265     2.31781840     1.05250803
H      2.02351981     2.32999852    -0.58288435
H     -0.44586014     6.49846544    -1.91696304
      11
Molecule      11690 -1220.64271429   O=C1CC2(OC12)C#N
O      0.05256045     0.00741228     0.00496706
C      0.00991612     1.19543658     0.04865465
C     -1.15039221     2.23843879     0.10389887
C     -0.06222145     3.30771093    -0.09935214
O      0.83146676     3.18860646     1.00320185
C      1.05226355     2.31009785    -0.11336285
C     -0.15839671     4.54878180    -0.80101729
N     -0.27596178     5.54492290    -1.37563354
H     -1.82588105     2.10552003    -0.74531016
H     -1.71525578     2.32665116     1.03271443
H      2.02288294     2.33493316    -0.59429947
      13
Molecule      11691 -1387.31173929   O=C1NC2(CC12)C#C
O      0.05230697     0.04669536     0.00073231
C      0.04098054     1.24165496    -0.05242615
N     -1.01643713     2.17012640    -0.04510423
C     -0.10183724     3.32348070    -0.05089561
C      0.87173674     3.24169958     1.09729767
C      1.08432058     2.35117458    -0.12041875
C     -0.36990392     4.49146486    -0.81728560
C     -0.60642915     5.49297163    -1.43939372
H     -1.82899486     2.09784043     0.55747154
H      1.57269164     4.06557170     1.18896579
H      0.54559926     2.80640780     2.03740348
H      1.96587729     2.40459708    -0.74215442
H     -0.81373539     6.36958648    -2.00179901
      12
Molecule      11692 -1322.84643652   O=C1OC2(CC12)C#C
O     -0.06652492     0.10920775    -0.07483881
C      0.03754639     1.28634356     0.01847427
O     -0.98213550     2.20995075     0.22780871
C     -0.03676871     3.31439523     0.04610020
C      0.96629978     3.25230857     1.14851443
C      1.12115021     2.32851285    -0.06104136
C     -0.41614995     4.42464824    -0.74558194
C     -0.73952891     5.37710429    -1.40366054
H      1.68733912     4.06252250     1.18302904
H      0.66137611     2.84939510     2.10866963
H      1.98927563     2.32540720    -0.70302597
H     -1.02898838     6.21456508    -1.98984472
      11
Molecule      11693 -1236.02234386   O=C1OC2(CC12)C#N
O     -0.06540320     0.10684357    -0.05803778
C      0.03828234     1.28178683     0.02006448
O     -0.98613117     2.21405944     0.21748636
C     -0.04145916     3.30356168     0.04457290
C      0.96804463     3.25808781     1.14246779
C      1.12114865     2.33079113    -0.06309242
C     -0.41051852     4.41729165    -0.76126803
N     -0.69382065     5.33702362    -1.40210431
H      1.68615622     4.07110659     1.17175693
H      0.65760526     2.86359828     2.10402296
H      1.98396851     2.33372307    -0.71219455
      13
Molecule      11694 -1348.00893872   N=C1OC2(CC12)C=O
N     -0.06260626     1.18465714    -0.05400666
C     -0.06053343    -0.06148689     0.03551192
O      0.99904704    -0.96353348     0.17158339
C      0.09325759    -2.07184328     0.00269368
C     -0.90256259    -2.08208774     1.12481886
C     -1.11618690    -1.12051612    -0.02283633
C      0.41864844    -3.18804266    -0.89627281
O      1.45528179    -3.31079013    -1.49521401
H      0.88263598     1.56716155    -0.00093181
H     -1.59212905    -2.92073546     1.14437666
H     -0.57442780    -1.72153053     2.09400449
H     -1.99225451    -1.12707241    -0.65460679
H     -0.40751022    -3.93094523    -0.97176276
      13
Molecule      11695 -1351.58511519   O=CC12CC(=O)C1N2
O     -0.54998140     0.75483233     0.68500478
C      0.20083589     0.97868398    -0.23143461
C      1.38001629     1.86439550    -0.12170785
C      1.85720539     2.62326234     1.12317092
C      2.08985260     3.84220597     0.18844512
O      2.34081573     4.99398194     0.38223521
C      1.67072893     3.06698409    -1.04904730
N      2.40700362     1.81039142    -1.14199468
H      0.06147529     0.54345209    -1.24340449
H      1.06199304     2.84220778     1.84064454
H      2.71251430     2.19268720     1.65096224
H      1.14449339     3.42422767    -1.92669207
H      3.34501512     1.85771006    -0.74855057
      12
Molecule      11696 -1280.41550125   O=CC12CC(=O)C1O2
O      0.05494113     0.08030885    -0.59317141
C      0.13778736     1.02693262     0.14417857
C      1.29209728     1.96174362     0.18152678
C      1.67959950     3.00172703     1.24732276
C      2.09129358     3.92708091     0.06109317
O      2.37662322     5.08039560    -0.02764077
C      1.75469564     2.83638303    -0.95866659
O      2.47224541     1.67383105    -0.54725375
H     -0.66616523     1.29067116     0.86572518
H      0.84309241     3.44134030     1.79866304
H      2.46236881     2.68405979     1.93767199
H      1.41954880     2.88786545    -1.98851350
      14
Molecule      11697 -1478.39222868   O=CC12CC1C(=O)C2
O     -0.11232516     0.00386333     0.00468464
C     -0.00150983     1.20336441    -0.07250427
C      1.27620825     1.92370639     0.02191061
C      1.37704760     3.37899846     0.35884804
C      1.77088570     2.98643564    -1.04044658
C      3.10062737     2.27449901    -1.03090432
O      4.06534337     2.35319702    -1.73339255
C      2.66316311     1.27132667     0.06511946
H     -0.88570584     1.86123140    -0.23703793
H      0.44114592     3.92716806     0.41897709
H      2.12746593     3.69577019     1.07727487
H      1.25049073     3.37815391    -1.90611102
H      3.19050486     1.29738072     1.02238289
H      2.66575362     0.24952397    -0.32294675
      13
Molecule      11698 -1361.98294709   O=CC12CC1C(=O)N2
O      0.03154845    -0.02043553    -0.04260554
C      0.04229168     1.18738089    -0.09053842
C      1.26328634     1.98587524     0.01068919
C      1.38181995     3.43907350     0.38040325
C      1.79967289     3.02372118    -1.00792479
C      3.07495456     2.16292465    -0.98048844
O      4.06743300     2.11234421    -1.64463672
N      2.60211413     1.38651045     0.08192647
H     -0.88749570     1.78450390    -0.21027759
H      0.45928465     4.01226234     0.42103889
H      2.12797035     3.69774329     1.12433604
H      1.31765743     3.39470707    -1.90128948
H      2.77152300     0.40081409     0.22095696
      12
Molecule      11699 -1297.37645469   O=CC12CC1C(=O)O2
O      0.00661473    -0.02297859    -0.05049452
C      0.04740549     1.17751870    -0.10458800
C      1.27964672     1.98073693    -0.03936296
C      1.40350815     3.41258347     0.37979690
C      1.80032042     3.02488728    -1.03256244
C      3.06576401     2.20176310    -0.95560595
O      4.12117949     2.16135858    -1.49025426
O      2.57716772     1.34944272     0.03076322
H     -0.86646444     1.80454892    -0.20909789
H      0.48075643     3.98173230     0.44597482
H      2.16002280     3.65948651     1.11691155
H      1.34341440     3.43858222    -1.91976828
      13
Molecule      11700 -1355.50391182   O=CC12CN1C(=O)C2
O     -0.12524058    -0.01063093     0.03019690
C     -0.01876835     1.18208725    -0.10759708
C      1.25847070     1.90946919     0.05447298
C      1.33825711     3.36067388     0.32385876
N      1.67358864     2.93033855    -1.05109846
C      3.01595744     2.34074953    -0.96434806
O      3.97869649     2.62844836    -1.59643632
C      2.63963054     1.26423791     0.06273857
H     -0.88252264     1.82744849    -0.37775266
H      0.41555175     3.93168712     0.36517820
H      2.12981037     3.72805102     0.97305626
H      3.19258038     1.25253330     1.00445113
H      2.64596089     0.26326305    -0.37472341
      18
Molecule      11701 -1801.46296876   CC1CC2(CC12)C#C
C     -0.13785338     1.56835853     0.06315518
C      0.07677229     0.06018148     0.02552878
C      1.16849589    -0.53410370    -0.93001608
C      1.80972034    -1.26538984     0.26682398
C      2.21651403    -0.24505522     1.30729900
C      0.76964705    -0.62029223     1.21618884
C      2.31741775    -2.59356300     0.24261708
C      2.74011045    -3.72046621     0.19825959
H      0.79359095     2.10523862     0.27025961
H     -0.52355233     1.93176425    -0.89570685
H     -0.86055196     1.84382143     0.83907794
H     -0.87761679    -0.43687786    -0.17291895
H      0.75574273    -1.21435956    -1.67635976
H      1.82247059     0.18717188    -1.43142715
H      2.74671427    -0.65290353     2.16086143
H      2.56946017     0.73221632     0.98609755
H      0.26085974    -1.09324448     2.04792069
H      3.11638073    -4.71233036     0.16440473
      17
Molecule      11702 -1719.41861573   CC1CC2(CC12)C#N
C     -0.12592000     1.56954456     0.05533200
C      0.07640380     0.06031715     0.02530167
C      1.16255029    -0.54748477    -0.92991584
C      1.79987693    -1.26726219     0.27315604
C      2.21388620    -0.25347165     1.31640183
C      0.76598708    -0.61731600     1.22177328
C      2.29374921    -2.60364892     0.26552497
N      2.68723327    -3.69273331     0.24442921
H      0.81000838     2.10147311     0.25416561
H     -0.51373597     1.92832753    -0.90401518
H     -0.84319714     1.85399506     0.83259923
H     -0.88057339    -0.43288323    -0.16747365
H      0.74489909    -1.23096742    -1.66995902
H      1.82234697     0.16425113    -1.43554139
H      2.73969327    -0.66265891     2.17195800
H      2.57857553     0.71542693     0.98584511
H      0.25566341    -1.09361497     2.05007861
      17
Molecule      11703 -1674.31449012   CC1CC2(CN12)C#C
C     -0.26775471     1.51599107     0.05581698
C      0.10368889     0.04530092    -0.00789538
C      1.21588134    -0.45028171    -0.97321911
C      1.91444699    -1.03232837     0.26265217
C      2.14833428     0.04197406     1.25739228
N      0.79922351    -0.53654227     1.20643496
C      2.50149829    -2.32812638     0.33891859
C      3.00910242    -3.41893047     0.36302815
H      0.60580214     2.16751790     0.15209547
H     -0.79849957     1.80919752    -0.85628031
H     -0.92896808     1.70468505     0.90782926
H     -0.80494231    -0.54687613    -0.14485496
H      0.87098245    -1.21013995    -1.67494650
H      1.78898092     0.30547131    -1.51887658
H      2.68103629    -0.23135977     2.16230798
H      2.33034896     1.05712215     0.91214993
H      3.45403156    -4.38238137     0.39647981
      16
Molecule      11704 -1590.74340654   CC1CC2(CN12)C#N
C     -0.24765778     1.52703852     0.04568882
C      0.10042851     0.05176656    -0.01092216
C      1.20898195    -0.46681068    -0.97161237
C      1.89239544    -1.03960682     0.27409831
C      2.14378602     0.02910911     1.27076896
N      0.79051537    -0.53412329     1.20973662
C      2.45847280    -2.35088028     0.36919816
N      2.93044621    -3.40654713     0.41003139
H      0.63502188     2.16655909     0.13747653
H     -0.77420219     1.82120386    -0.86820072
H     -0.90648352     1.72925933     0.89613484
H     -0.81454265    -0.53074963    -0.14270011
H      0.85631569    -1.22877078    -1.66667291
H      1.79525204     0.27521116    -1.52047997
H      2.66902245    -0.25004755     2.17811912
H      2.34493865     1.03656678     0.91608329
      17
Molecule      11705 -1676.18070328   CC1CC2(NC12)C#C
C     -0.06504525     1.58056010     0.10103903
C      0.04624326     0.06548188     0.01165911
C      1.11188553    -0.55922004    -0.96476799
C      1.72808850    -1.30316021     0.23276463
N      2.14201743    -0.23186479     1.19094593
C      0.73617548    -0.67422159     1.16957640
C      2.32148421    -2.59292366     0.25001279
C      2.82561335    -3.68645691     0.24027012
H      0.90602104     2.01926765     0.34478942
H     -0.40700829     2.00455768    -0.84918344
H     -0.78090655     1.87905123     0.87506090
H     -0.93224653    -0.38408190    -0.18223866
H      0.67026444    -1.22850162    -1.70455685
H      1.79161214     0.14202393    -1.45429822
H      2.59574074    -0.69946544     1.97573749
H      0.27611320    -1.09810089     2.05465984
H      3.27003432    -4.65060208     0.23490462
      16
Molecule      11706 -1592.65731042   CC1CC2(NC12)C#N
C     -0.06462170     1.57428036     0.08742627
C      0.05124197     0.05951732     0.01131140
C      1.12034898    -0.57075070    -0.95952629
C      1.73463971    -1.29482396     0.24772776
N      2.14288253    -0.22764644     1.20502406
C      0.73911589    -0.66713612     1.18073340
C      2.31753537    -2.59330143     0.28832325
N      2.78874154    -3.65100580     0.30838596
H      0.90432120     2.02058777     0.32544717
H     -0.40955530     1.98625414    -0.86660734
H     -0.78129847     1.87618957     0.85889065
H     -0.92416412    -0.39686680    -0.17968239
H      0.68291995    -1.24903774    -1.69294778
H      1.80128720     0.12618377    -1.45218551
H      2.59813080    -0.68055027     1.99768137
H      0.27728831    -1.09664956     2.06166188
      16
Molecule      11707 -1612.86876291   CC1CC2(OC12)C#C
C     -0.02087559     1.59439130     0.10216501
C      0.03179779     0.07649631     0.00988374
C      1.07088029    -0.58199364    -0.97320959
C      1.69112123    -1.31352341     0.23193782
O      2.10203221    -0.28838951     1.16152990
C      0.72831346    -0.67260441     1.16069947
C      2.34221429    -2.57736212     0.25901774
C      2.88426378    -3.65060289     0.23146925
H      0.96976913     1.99415286     0.33589418
H     -0.35378524     2.03372436    -0.84390318
H     -0.71555630     1.92020630     0.88404324
H     -0.96401188    -0.34211442    -0.16678797
H      0.60740300    -1.25695491    -1.69492518
H      1.75787941     0.09522663    -1.48596980
H      0.31634278    -1.03576765     2.09612287
H      3.36725700    -4.59627958     0.21984274
      15
Molecule      11708 -1528.23091324   CC1CC2(OC12)C#N
C     -0.01954686     1.58974893     0.09449080
C      0.03350740     0.07188335     0.00819617
C      1.07254115    -0.59213431    -0.97420770
C      1.69067336    -1.30737922     0.23759111
O      2.10189729    -0.29705381     1.16877328
C      0.72537539    -0.67300358     1.16551760
C      2.33433206    -2.58297120     0.28327993
N      2.83988595    -3.62311083     0.27765285
H      0.97023514     1.99386628     0.32383306
H     -0.35569724     2.02193725    -0.85330230
H     -0.71388343     1.91632874     0.87579594
H     -0.96100303    -0.34952149    -0.16676944
H      0.60898218    -1.27475884    -1.68799263
H      1.76026232     0.07954600    -1.49201739
H      0.31346469    -1.04534825     2.09660464
      16
Molecule      11709 -1590.12091715   CC1NC2(CC12)C#N
C     -0.13989979     1.53620294     0.01376134
C      0.10852007     0.03957167     0.05227616
N      1.22330101    -0.45288638    -0.84314689
C      1.77485048    -1.23568533     0.28936194
C      2.25891297    -0.26377617     1.33092329
C      0.79150431    -0.59435303     1.27503723
C      2.21335064    -2.58413353     0.16251794
N      2.55857420    -3.68257048     0.03803411
H      0.77108723     2.09470062     0.24441112
H     -0.47976800     1.84267203    -0.98068239
H     -0.91324601     1.81535008     0.73747923
H     -0.82073684    -0.50336751    -0.15552662
H      0.86402341    -1.06264948    -1.57091419
H      2.78671865    -0.69881008     2.17250564
H      2.64007706     0.69008164     0.97997934
H      0.27850938    -1.04733801     2.11293826
      16
Molecule      11710 -1610.16356959   CC1OC2(CC12)C#C
C     -0.08965299     1.52470077    -0.02127566
C      0.12515931     0.02866595     0.06196966
O      1.20459440    -0.45377747    -0.79822970
C      1.77344995    -1.19258135     0.29373749
C      2.23766580    -0.24170863     1.36341752
C      0.77521805    -0.60840243     1.29028815
C      2.25989043    -2.50909998     0.07598627
C      2.68113340    -3.62037074    -0.11129294
H      0.79790829     2.07709342     0.29783731
H     -0.32231349     1.81416209    -1.05087014
H     -0.93201429     1.81973805     0.61350114
H     -0.79542631    -0.50634051    -0.20440925
H      2.77386209    -0.69795509     2.18867652
H      2.59321020     0.73911443     1.06208993
H      0.25326879    -1.10120918     2.09890209
H      3.05093614    -4.60156136    -0.27889787
      15
Molecule      11711 -1525.94928881   CC1OC2(CC12)C#N
C     -0.08002229     1.52846379    -0.02112419
C      0.11831865     0.03225449     0.06597501
O      1.19441790    -0.46659279    -0.79864192
C      1.75675593    -1.19238257     0.29196929
C      2.23617475    -0.25615252     1.36639636
C      0.77103105    -0.60827723     1.29512297
C      2.22484892    -2.52509016     0.08447367
N      2.61164181    -3.60470780    -0.06899344
H      0.81496359     2.07347626     0.28928361
H     -0.31795564     1.81528118    -1.04995924
H     -0.91486594     1.83293271     0.61871793
H     -0.80427384    -0.49881463    -0.19679795
H      2.76992770    -0.71978054     2.18913311
H      2.60431683     0.71769951     1.05957301
H      0.25005148    -1.10493068     2.10156800
      16
Molecule      11712 -1587.65668747   CN1CC2(CC12)C#N
C     -0.20615374     1.47698773     0.03550401
N      0.12675560     0.06418964     0.02289328
C      1.19282984    -0.42537232    -0.89150209
C      1.88480035    -1.12090430     0.29323074
C      2.21843847    -0.08465843     1.35243118
C      0.79054857    -0.51278019     1.18272237
C      2.42243398    -2.43813780     0.28476216
N      2.86611888    -3.50738474     0.26243721
H      0.65409620     2.14418899     0.21876786
H     -0.65051558     1.75187037    -0.92608545
H     -0.95248599     1.66294836     0.81435585
H      0.80354548    -1.11184384    -1.64818611
H      1.79376683     0.35405791    -1.37772856
H      2.72044973    -0.47905049     2.22946877
H      2.55654964     0.89757292     1.03454744
H      0.22113313    -0.98237148     1.97757975
      16
Molecule      11713 -1615.40139113   OC1CC2(CC12)C#C
O     -0.10718952     1.43983721    -0.11244900
C     -0.02337671     0.03919770     0.03414270
C      0.26025156    -0.55054173     1.46033274
C     -1.09136909    -1.28609529     1.39436871
C     -2.19105637    -0.26564628     1.20612835
C     -1.37963059    -0.65056586     0.00831068
C     -1.32508391    -2.61706510     1.83697301
C     -1.49928398    -3.74525477     2.22009653
H      0.78353508     1.80185531    -0.06680371
H      0.65916668    -0.39635203    -0.70688985
H      1.11944999    -1.22317896     1.47982949
H      0.35002222     0.18408610     2.26635197
H     -3.19716098    -0.66884041     1.22879375
H     -2.08268297     0.72269168     1.64325902
H     -1.82645272    -1.12068437    -0.85854972
H     -1.65953590    -4.73884388     2.55743318
      15
Molecule      11714 -1533.09536664   OC1CC2(CC12)C#N
O     -0.11098710     1.43975807    -0.09243252
C     -0.02019678     0.04129464     0.03372962
C      0.26521056    -0.56605002     1.45492876
C     -1.09128280    -1.28689343     1.38155457
C     -2.19488630    -0.26999968     1.19753754
C     -1.37998832    -0.64742119     0.00142769
C     -1.33504769    -2.62489865     1.80585486
N     -1.51486034    -3.71460388     2.15391369
H      0.77900451     1.80647240    -0.08207902
H      0.66071142    -0.38632509    -0.71242175
H      1.11983639    -1.24406819     1.46516111
H      0.35824677     0.15776591     2.26919329
H     -3.20143324    -0.67215906     1.21554502
H     -2.08176670     0.71076769     1.64866360
H     -1.82402177    -1.11967213    -0.86523044
      15
Molecule      11715 -1491.67597663   OC1CC2(NC12)C#C
O     -0.04397484     1.43677874    -0.09423541
C      0.03032022     0.04355116    -0.02592835
C      0.38265458    -0.62554719     1.36053537
C     -0.98278519    -1.32617986     1.32213108
N     -1.98438653    -0.21766137     1.20953228
C     -1.30994788    -0.71028261    -0.00792212
C     -1.33578303    -2.59729208     1.84850457
C     -1.61546798    -3.67406022     2.30817427
H     -0.74784159     1.68976891     0.51875682
H      0.69963214    -0.28782266    -0.82208713
H      1.22218282    -1.31939770     1.29160969
H      0.52838005     0.06209203     2.19629381
H     -2.91128987    -0.63979144     1.24530747
H     -1.87809490    -1.11547088    -0.83655784
H     -1.86380033    -4.62483512     2.71059509
      14
Molecule      11716 -1407.50185646   OC1CC2(NC12)C#N
O     -0.01121088     1.41971088    -0.10449916
C      0.03199856     0.02910379    -0.02069862
C      0.36993697    -0.63765534     1.37270433
C     -1.00573756    -1.31208986     1.32683918
N     -1.99781377    -0.20431523     1.20734278
C     -1.32447471    -0.70010203    -0.00615499
C     -1.37816114    -2.58908484     1.83740222
N     -1.67088107    -3.62702095     2.25832655
H     -0.70089190     1.70556273     0.50977130
H      0.69604874    -0.32654102    -0.81036272
H      1.19957250    -1.34326675     1.31086003
H      0.51671734     0.04937766     2.20793076
H     -2.93405736    -0.60618572     1.24053456
H     -1.89136242    -1.11134199    -0.83218940
      14
Molecule      11717 -1426.99794815   OC1CC2(OC12)C#C
O     -0.03124978     1.44745204    -0.08041054
C      0.03522778     0.05260637    -0.03622890
C      0.40765866    -0.64410168     1.33119163
C     -0.96595599    -1.33075815     1.29762628
O     -1.94246493    -0.26306603     1.21674825
C     -1.31235149    -0.69085191     0.00458056
C     -1.35152982    -2.57881706     1.85876458
C     -1.63034812    -3.63996401     2.35052273
H     -0.70630082     1.70606170     0.56043333
H      0.68466173    -0.27009142    -0.85286745
H      1.24383887    -1.33984796     1.23853559
H      0.56654279     0.02314920     2.18094260
H     -1.95840908    -1.02731930    -0.79856689
H     -1.88908293    -4.57552267     2.78160247
      13
Molecule      11718 -1341.67109308   OC1CC2(OC12)C#N
O     -0.00481675     1.43480677    -0.08845986
C      0.03927816     0.04345109    -0.02938082
C      0.39960939    -0.65143441     1.34531757
C     -0.97958549    -1.31857873     1.30054567
O     -1.95382845    -0.26359719     1.21500018
C     -1.31831933    -0.68661829     0.00356760
C     -1.38440082    -2.57621662     1.84644163
N     -1.66688193    -3.60316674     2.29638243
H     -0.66762567     1.72288147     0.55232155
H      0.68725633    -0.29927172    -0.83866237
H      1.22997628    -1.35435205     1.25999433
H      0.55469703     0.01506270     2.19568579
H     -1.96023919    -1.03127269    -0.79876936
      18
Molecule      11719 -1779.10794393   CC1CC2(CC12)C=O
C     -0.13809488     1.56944982     0.07201272
C      0.08289275     0.06264382     0.02461770
C      1.16715430    -0.51886323    -0.94789854
C      1.82733681    -1.24261118     0.22592049
C      2.23296407    -0.25671839     1.30104568
C      0.79249203    -0.61130599     1.21330841
C      2.27495658    -2.63555504     0.23341384
O      2.30418626    -3.35585752    -0.73802048
H      0.79509081     2.11113995     0.25826271
H     -0.54576424     1.93064394    -0.87830924
H     -0.84487030     1.84027776     0.86391575
H     -0.87151979    -0.43977211    -0.15783952
H      0.76344086    -1.20909514    -1.68955893
H      1.80013350     0.21594873    -1.45560017
H      2.76590262    -0.68455114     2.14521256
H      2.59983873     0.71832938     0.99149492
H      0.29226620    -1.11904816     2.03011208
H      2.58238975    -3.00938099     1.23916520
      17
Molecule      11720 -1651.34199597   CC1CC2(CN12)C=O
C     -0.23580840     1.54046147     0.06516616
C      0.09840248     0.06198490    -0.00955702
C      1.18751984    -0.45114727    -0.99359502
C      1.88594112    -1.04372342     0.22209045
C      2.15676429     0.00298736     1.24210651
N      0.80248555    -0.53433207     1.20206137
C      2.39433568    -2.42121724     0.34302561
O      2.58336991    -3.15689253    -0.59566026
H      0.65525320     2.16954536     0.15210046
H     -0.76811275     1.84775416    -0.84119171
H     -0.88271246     1.74390913     0.92456537
H     -0.82417627    -0.51178192    -0.12674468
H      0.83110473    -1.20934207    -1.69109804
H      1.75668747     0.30173744    -1.54605299
H      2.69621167    -0.29176430     2.13783680
H      2.37022701     1.01205067     0.89825079
H      2.58328196    -2.74324256     1.39191759
      17
Molecule      11721 -1653.08709980   CC1CC2(NC12)C=O
C     -0.09465725     1.56430693     0.11720435
C      0.06921999     0.05547038     0.00551074
C      1.14659786    -0.51732621    -0.98988830
C      1.79747488    -1.25045443     0.17894355
N      2.17482428    -0.21961644     1.18392912
C      0.79065505    -0.67079645     1.15746955
C      2.33605996    -2.60888818     0.23599874
O      2.45011133    -3.34893037    -0.71255179
H      0.86343703     2.03808293     0.34704412
H     -0.46903271     1.98356139    -0.82263275
H     -0.80626498     1.82824716     0.90729327
H     -0.89479319    -0.42674305    -0.17992831
H      0.73171556    -1.19854961    -1.73346517
H      1.78884186     0.21924844    -1.47722790
H      2.65021065    -0.68565938     1.95825016
H      0.34434544    -1.15089755     2.02150732
H      2.62384911    -2.93156320     1.26688174
      16
Molecule      11722 -1589.74441147   CC1CC2(OC12)C=O
C     -0.05426654     1.58572604     0.13268296
C      0.04484482     0.07272380     0.00418010
C      1.08713734    -0.53010522    -1.01123761
C      1.75053695    -1.25888670     0.15630079
O      2.13832428    -0.27844315     1.13484323
C      0.78004508    -0.67746133     1.13344375
C      2.39475047    -2.58146481     0.21760537
O      2.45239040    -3.34374399    -0.71669295
H      0.92762799     2.01505819     0.35058573
H     -0.42403567     2.03123106    -0.79648999
H     -0.73994423     1.87232981     0.93732000
H     -0.93978931    -0.37473742    -0.16105861
H      0.64099209    -1.21449123    -1.73382807
H      1.73396088     0.18353779    -1.52611001
H      0.38590849    -1.09741531     2.05337708
H      2.81305883    -2.82538843     1.21838625
      16
Molecule      11723 -1586.30691460   CC1OC2(CC12)C=O
C     -0.07683378     1.54182326    -0.00216878
C      0.11778758     0.04320330     0.07251161
O      1.16333307    -0.45623782    -0.81950771
C      1.74417720    -1.19729348     0.23929430
C      2.25289618    -0.27507855     1.32534008
C      0.79265833    -0.60349236     1.28836336
C      2.18758521    -2.58545906     0.06428821
O      2.16769458    -3.19798864    -0.97366593
H      0.82956773     2.08203894     0.28269867
H     -0.34303066     1.83256331    -1.02297659
H     -0.89074839     1.84837447     0.66325114
H     -0.81677021    -0.47989938    -0.16452726
H      2.80569238    -0.75104410     2.12923129
H      2.62697951     0.69576065     1.01654904
H      0.28182722    -1.10880737     2.09699335
H      2.55945009    -3.03806971     1.01342348
      17
Molecule      11724 -1647.21047362   CN1CC2(CC12)C=O
C     -0.20768204     1.48293683     0.04807809
N      0.12923705     0.07133383     0.02648454
C      1.19077413    -0.40963487    -0.90430772
C      1.89692079    -1.11074449     0.25464276
C      2.23602080    -0.09629471     1.33518133
C      0.81022637    -0.50143195     1.17858227
C      2.38579202    -2.49078973     0.25860711
O      2.43063257    -3.20364267    -0.71684056
H      0.65302946     2.15241039     0.22360323
H     -0.66206000     1.75953066    -0.90852870
H     -0.94590140     1.66646706     0.83562059
H      0.80112289    -1.09499947    -1.66101450
H      1.77474361     0.38162779    -1.39243520
H      2.74236724    -0.50614931     2.20459564
H      2.58471431     0.88634495     1.02998415
H      0.24909401    -0.98683972     1.97101327
H      2.71996864    -2.85608893     1.25788133
      16
Molecule      11725 -1592.85874096   OC1CC2(CC12)C=O
O     -0.11926972     1.43706112    -0.11834235
C     -0.02684234     0.03857682     0.03371680
C      0.27953676    -0.53885762     1.46044931
C     -1.06523750    -1.26124990     1.43044753
C     -2.19129289    -0.27109112     1.22446881
C     -1.39166531    -0.64498952     0.02958047
C     -1.30118933    -2.65396490     1.81643157
O     -0.48169662    -3.36966998     2.34413802
H      0.76868881     1.80498830    -0.06231661
H      0.63876701    -0.40224161    -0.71926988
H      1.12725989    -1.22538898     1.48088545
H      0.39303263     0.20971913     2.24992754
H     -3.19252793    -0.68952308     1.26117535
H     -2.09385259     0.71743289     1.66230917
H     -1.83420756    -1.15004641    -0.82012063
H     -2.32172950    -3.02935279     1.56650947
      15
Molecule      11726 -1467.89148523   OC1CC2(NC12)C=O
O     -0.02271640     1.40059666    -0.17654833
C      0.02246454     0.01454396    -0.01686366
C      0.38086049    -0.57784631     1.40163287
C     -0.97822597    -1.26537657     1.41562515
N     -1.99833723    -0.19418906     1.24228175
C     -1.33641653    -0.71170890     0.04896207
C     -1.34401172    -2.59989078     1.89864021
O     -0.59287550    -3.35453249     2.46764577
H     -0.68865742     1.72246403     0.44505608
H      0.66984595    -0.38289224    -0.80063955
H      1.21255943    -1.28300968     1.37521151
H      0.53851297     0.15950718     2.19121042
H     -2.92909101    -0.60722609     1.30650569
H     -1.90097755    -1.17739205    -0.75071116
H     -2.40054632    -2.88490660     1.67325171
      14
Molecule      11727 -1403.33707611   OC1CC2(OC12)C=O
O     -0.02631076     1.42514940    -0.15905072
C      0.03424504     0.03697121    -0.02548263
C      0.42048115    -0.58091152     1.37519484
C     -0.93993976    -1.26927746     1.39244429
O     -1.94778935    -0.24834260     1.25319562
C     -1.31813818    -0.70150273     0.06251834
C     -1.35549296    -2.57223391     1.94511409
O     -0.59026198    -3.35844687     2.44632113
H     -0.67216893     1.73857142     0.48654694
H      0.66889073    -0.34164867    -0.82940429
H      1.25487259    -1.28145627     1.32084479
H      0.58549088     0.13635271     2.18172636
H     -1.95741626    -1.10063019    -0.71788966
H     -2.44355264    -2.77346112     1.84201327
      17
Molecule      11728 -1660.10077313   CCC12CC(=O)C1N2
C      0.15716840     1.49420261     0.21653890
C     -0.13598578     0.01643826    -0.07672644
C      0.55309491    -0.46674726    -1.32026378
C      0.19481871    -0.09586776    -2.77543850
C      0.53055816    -1.57476614    -3.13420047
O      0.34922643    -2.23756635    -4.11455469
C      0.94189287    -1.88869452    -1.71840165
N      1.93511762    -0.89210620    -1.26206340
H      1.23090843     1.65578749     0.35214225
H     -0.18079698     2.13803602    -0.60250181
H     -0.35267830     1.81868526     1.12814565
H      0.19614180    -0.60161155     0.76395495
H     -1.21673395    -0.13672842    -0.18456198
H     -0.86786898     0.09378740    -2.95853365
H      0.78437063     0.70443187    -3.23301292
H      0.87822789    -2.83071415    -1.18664991
H      2.50216728    -0.53019605    -2.02705840
      16
Molecule      11729 -1593.53833372   CCC12CC(=O)C1O2
C      0.17378994     1.50009963     0.18063284
C     -0.10561080     0.00642673    -0.03925522
C      0.48626147    -0.50285144    -1.31631948
C      0.07303071    -0.18645586    -2.76999149
C      0.54700055    -1.63224028    -3.11339103
O      0.43241764    -2.33259578    -4.07357493
C      0.99450145    -1.85906047    -1.67434361
O      1.88857954    -0.75979008    -1.38153337
H      1.25010972     1.69111113     0.21888545
H     -0.24847595     2.10630071    -0.62736661
H     -0.26729013     1.84094962     1.12134628
H      0.30678806    -0.57871603     0.78965097
H     -1.18723207    -0.17471780    -0.05616354
H     -1.00416134    -0.09141452    -2.93886012
H      0.60284855     0.64326347    -3.24137130
H      1.10944316    -2.76740800    -1.09410054
      17
Molecule      11730 -1659.02710443   CCC12CC1C(=N)O2
C     -0.02559407     1.50365039     0.10584795
C     -0.03931471    -0.01463650    -0.12148918
C     -1.40879310    -0.59707576     0.00468529
C     -2.14849077    -1.03850056     1.21685818
C     -1.96626265    -2.00629260     0.03675449
C     -2.84113146    -1.53664575    -1.07421849
N     -3.65254065    -2.07822634    -1.86056142
O     -2.39420052    -0.21565751    -1.01067900
H      0.98504150     1.90372020    -0.01435036
H     -0.67912811     2.00674051    -0.61238500
H     -0.37425279     1.75471588     1.11241474
H      0.35448837    -0.24820525    -1.11753902
H      0.61263376    -0.51368371     0.60487466
H     -1.53929926    -1.28567833     2.08143562
H     -3.12884148    -0.62996196     1.44042810
H     -1.48936280    -2.97085415     0.12884434
H     -4.02584334    -1.40025926    -2.52704264
      18
Molecule      11731 -1784.66265775   CCC12CC1C(=O)C2
C      0.08765180     1.50760863    -0.17585339
C     -0.09808771     0.00400812     0.07257979
C      0.65795693    -0.48376620     1.27762187
C      2.07984433    -0.91665237     1.25852438
C      1.02746003    -1.95223899     1.65426542
C      0.56343110    -1.67820614     3.04834956
O      0.31926648    -2.37529257     3.99269835
C      0.26441831    -0.18548125     2.73970470
H      1.14158305     1.75162731    -0.34329345
H     -0.47887776     1.83180305    -1.05383697
H     -0.25820497     2.09526915     0.68096996
H     -1.16578086    -0.21683258     0.19964496
H      0.23148715    -0.55806655    -0.80992878
H      2.51314597    -1.10039175     0.27963048
H      2.79052534    -0.55306594     1.99611767
H      0.91546136    -2.87648952     1.09996060
H      0.84380794     0.57673433     3.26899857
H     -0.80299169     0.01236991     2.88076282
      17
Molecule      11732 -1672.05922108   CCC12CC1C(=O)N2
C     -0.14594489     1.52143703     0.02722081
C      0.03383260    -0.00289196     0.03233551
C      0.74056670    -0.50967521    -1.19084105
C      0.10779415    -0.88444834    -2.49566930
C      0.92153793    -1.92688331    -1.71468987
C      2.38577660    -1.57220444    -1.90575430
O      3.36465977    -2.11044105    -2.33720674
N      2.18826916    -0.28050035    -1.36921411
H      0.82289442     2.03069650    -0.00651497
H     -0.72924086     1.84858376    -0.83960789
H     -0.66475511     1.85601887     0.93011440
H      0.60366039    -0.30569165     0.91835667
H     -0.94537306    -0.49143819     0.09748447
H     -0.96548049    -1.05596570    -2.48447149
H      0.49230221    -0.49305505    -3.43320303
H      0.49750550    -2.85855815    -1.36772459
H      2.57433981     0.55010970    -1.80612270
      16
Molecule      11733 -1609.56304303   CCC12CC1C(=O)O2
C     -0.01092234     1.51170998     0.11438582
C     -0.03242472    -0.00606764    -0.11501277
C     -1.40414874    -0.58248863     0.01659113
C     -2.14563349    -1.02732494     1.22252168
C     -1.95320874    -1.99199677     0.03594139
C     -2.83418701    -1.50897198    -1.08157151
O     -3.61020113    -1.95734159    -1.86024988
O     -2.39293063    -0.19250807    -0.99535616
H      1.00149015     1.90568451    -0.00981885
H     -0.66491429     2.01863766    -0.60045105
H     -0.35320142     1.76326350     1.12297905
H      0.35347450    -0.24038338    -1.11376702
H      0.62067510    -0.50951779     0.60712702
H     -1.54565215    -1.28338511     2.09115686
H     -3.12913198    -0.62376758     1.44013219
H     -1.47717040    -2.95737156     0.12604005
      17
Molecule      11734 -1664.57679818   CCC12CN1C(=O)C2
C      0.07545038     1.52686825    -0.20777856
C     -0.08590629     0.02630065     0.07241549
C      0.69651837    -0.41921318     1.27407200
C      2.06701433    -0.94477794     1.22665026
N      0.96559087    -1.91421299     1.54790047
C      0.63753724    -1.65722553     2.94022653
O      0.57818267    -2.42587130     3.84695011
C      0.28639074    -0.17428503     2.73152957
H      1.12242782     1.78367528    -0.39841827
H     -0.50955894     1.82306817    -1.08295888
H     -0.26602736     2.12896617     0.64090218
H     -1.14576801    -0.21159797     0.22641831
H      0.24090826    -0.55690989    -0.79564670
H      2.50889336    -1.14799822     0.25626891
H      2.78521742    -0.70257409     2.00667008
H      0.84710664     0.56589421     3.30789342
H     -0.78469409    -0.00136470     2.86938595
      16
Molecule      11735 -1589.25118903   COC12CC1C(=O)C2
C     -0.24462462     1.31913416    -0.02941389
O      0.18927336    -0.02904662     0.08301037
C      0.75702491    -0.51734033    -1.06581589
C     -0.03428495    -1.03190538    -2.21530008
C      0.86091395    -2.01024754    -1.43357128
C      2.29040118    -1.78012236    -1.82265973
O      3.19675600    -2.50150052    -2.12660624
C      2.21683054    -0.26175975    -1.49276445
H      0.59489418     1.99698802    -0.23622675
H     -0.99417575     1.43295967    -0.82422162
H     -0.69104606     1.58725714     0.92993718
H     -1.08902087    -1.19051514    -2.01402008
H      0.20033961    -0.76776898    -3.24269582
H      0.43685489    -2.88800317    -0.96262249
H      2.40493521     0.45330910    -2.29861301
H      2.86879057    -0.04172562    -0.64194076
      15
Molecule      11736 -1470.88596041   OCC12CC(=O)C1N2
O      0.17631384     1.31235400    -0.25199397
C      0.07625814    -0.02948198     0.19705506
C     -1.34958131    -0.49553575     0.23202265
C     -2.43870789    -0.09821313     1.24549367
C     -2.93861623    -1.56987222     1.13746787
O     -3.72057572    -2.21843652     1.76912214
C     -1.89867221    -1.91013132     0.09283174
N     -1.97079230    -0.92541658    -1.00582066
H     -0.13536669     1.32756318    -1.16374147
H      0.66197844    -0.71486636    -0.43175851
H      0.50179574    -0.04474606     1.20536857
H     -2.07828020     0.09627631     2.26047319
H     -3.10839612     0.71232132     0.94454649
H     -1.41211591    -2.85952315    -0.09695783
H     -2.91050443    -0.55267645    -1.13111300
      14
Molecule      11737 -1403.85100637   OCC12CC(=O)C1O2
O      0.10874861     1.37538488    -0.21798820
C      0.08041805    -0.01045115     0.07617923
C     -1.31999550    -0.51561415     0.22571426
C     -2.36594795    -0.19223599     1.30765778
C     -2.91539252    -1.63098260     1.06218615
O     -3.70033821    -2.32725849     1.62995883
C     -1.88993079    -1.86503505    -0.04807434
O     -2.07689768    -0.76406429    -0.96362585
H     -0.33096876     1.49908338    -1.06646776
H      0.59428656    -0.60648074    -0.69184219
H      0.62183110    -0.13219025     1.01980206
H     -1.97124449    -0.10274119     2.32413168
H     -3.02591091     0.64773977     1.08644855
H     -1.44887414    -2.77524533    -0.43804960
      15
Molecule      11738 -1469.16030938   OCC12CC1C(=N)O2
O      0.01877974     1.41601623     0.17755468
C     -0.01271546     0.03238228    -0.12590978
C     -1.38113710    -0.54606371     0.02629318
C     -2.09872314    -1.02079775     1.23493871
C     -1.94460193    -1.95243336     0.02262539
C     -2.83245471    -1.44280221    -1.06229891
N     -3.65656999    -1.95457749    -1.85343756
O     -2.37481341    -0.12405552    -0.96247220
H     -0.56370695     1.86039902    -0.44837614
H      0.35338450    -0.16718557    -1.14398638
H      0.66658962    -0.45832131     0.57811300
H     -1.47519588    -1.29499138     2.08050341
H     -3.07029237    -0.60862707     1.48665883
H     -1.47035978    -2.92130130     0.07281921
H     -4.03834947    -1.25711514    -2.49436172
      16
Molecule      11739 -1595.31230299   OCC12CC1C(=O)C2
O      0.18827935     1.34853659     0.10790488
C      0.05798797    -0.04787623    -0.11630939
C     -1.37136238    -0.50242275    -0.07452773
C     -2.07112776    -0.94315534     1.16541860
C     -1.90444514    -1.96013231     0.03976966
C     -2.88014339    -1.64992394    -1.05671189
O     -3.59561805    -2.32592127    -1.73926186
C     -2.43056875    -0.16648355    -1.14190289
H     -0.18564459     1.54073725     0.97440208
H      0.48376206    -0.22338681    -1.11016871
H      0.65303737    -0.63225427     0.60392166
H     -1.44512376    -1.15409114     2.02801075
H     -3.05787688    -0.56234484     1.41461472
H     -1.37978901    -2.89382984     0.20286843
H     -3.15986765     0.60927515    -0.89322830
H     -2.01131026     0.04126529    -2.13097961
      15
Molecule      11740 -1481.76383706   OCC12CC1C(=O)N2
O      0.61319921     0.20761292     0.88897831
C     -0.04098841     0.18009757    -0.36721223
C     -1.43430111    -0.38627414    -0.27630733
C     -2.34157424    -0.34785231     0.91250225
C     -1.90544956    -1.69923628     0.32480063
C     -2.68559602    -1.89870002    -0.96314392
O     -3.44432349    -2.70941583    -1.40925342
N     -2.17919510    -0.69342934    -1.50712644
H      0.27333422     0.95784634     1.38602488
H     -0.07475385     1.17979543    -0.82860424
H      0.56005253    -0.45605714    -1.02528689
H     -1.87745363    -0.12574303     1.86901293
H     -3.37155179    -0.01733627     0.81321620
H     -1.36060145    -2.43087776     0.90335634
H     -2.77230771    -0.02185288    -1.98393831
      14
Molecule      11741 -1419.66361748   OCC12CC1C(=O)O2
O      0.06856487     1.41690145     0.22583694
C      0.00809315     0.04296966    -0.10806491
C     -1.37164287    -0.50995199     0.04421511
C     -2.09346467    -1.00379683     1.23853086
C     -1.95300685    -1.90501762    -0.00439804
C     -2.84235653    -1.33836101    -1.07682937
O     -3.64139548    -1.72183399    -1.86495987
O     -2.36548303    -0.03665726    -0.92364745
H     -0.50069837     1.88927727    -0.39199534
H      0.35946371    -0.14298272    -1.13371677
H      0.68282141    -0.47733468     0.57885705
H     -1.47991130    -1.32006012     2.07687945
H     -3.05940112    -0.58499515     1.49988267
H     -1.49817487    -2.88435372     0.01816411
      15
Molecule      11742 -1474.42511382   OCC12CN1C(=O)C2
O      0.19086805     1.39182485     0.10926172
C      0.04583294    -0.01060104    -0.05396464
C     -1.39490311    -0.43303336     0.00716723
C     -2.05827092    -0.95336842     1.21297856
N     -1.77458186    -1.92022717     0.10306324
C     -2.80308175    -1.65570605    -0.89840763
O     -3.55876817    -2.42124061    -1.40498303
C     -2.42745861    -0.17759867    -1.09404805
H     -0.10745978     1.61916455     0.99620086
H      0.45995406    -0.23959557    -1.04134489
H      0.62682094    -0.57954062     0.68684806
H     -1.45483874    -1.16239660     2.09118175
H     -3.09402158    -0.69948764     1.42624884
H     -3.20152559     0.57054766    -0.90843600
H     -1.99055949    -0.00349159    -2.08087375
      20
Molecule      11743 -1892.58926635   CC1CC2(CO)CC12
C     -0.13775611     1.56993755     0.08969198
C      0.06795771     0.06084031     0.04388962
C      1.12377693    -0.54183373    -0.94905298
C      1.79930232    -1.26421476     0.22631317
C      2.32513367    -2.66189544     0.18776796
O      3.55299372    -2.66400169    -0.53533920
C      2.26369740    -0.24795948     1.23130500
C      0.80711935    -0.62712875     1.20545260
H      0.80424699     2.10126917     0.25982246
H     -0.55914350     1.93675583    -0.85298801
H     -0.82710691     1.84962148     0.89431248
H     -0.89743608    -0.42953505    -0.11794595
H      0.67761672    -1.22177168    -1.67932810
H      1.75397401     0.17604080    -1.48408778
H      2.46820831    -3.02820808     1.21815749
H      1.58867258    -3.32535154    -0.29533611
H      3.82604922    -3.57878725    -0.65413905
H      2.82751010    -0.64988532     2.06751070
H      2.59707999     0.73493500     0.90787772
H      0.32883965    -1.07483365     2.07013258
      19
Molecule      11744 -1770.81415128   CC1CC2(CO)CN12
C     -0.28816374     1.40053762     0.44385111
C      0.14951239    -0.03991442     0.25040673
C      0.78745737    -0.50090585    -1.09250210
C      1.98816178    -0.95293604    -0.25943898
C      2.63955054    -2.31411398    -0.30094168
O      3.23098982    -2.62356122     0.94355826
C      2.54634210     0.17836661     0.49946767
N      1.35128477    -0.50495896     1.05051889
H      0.48483024     2.11713226     0.15066903
H     -1.17704876     1.60841086    -0.16152340
H     -0.54113096     1.58418106     1.49321460
H     -0.67487391    -0.70291960     0.52740602
H      0.24468459    -1.32014303    -1.56897461
H      0.99144163     0.26870307    -1.84288027
H      1.88324666    -3.06522814    -0.58772668
H      3.43452679    -2.34849152    -1.05586926
H      2.57983085    -2.35972008     1.60999621
H      3.43188035    -0.01393651     1.09517697
H      2.46188816     1.19144451     0.11578886
      19
Molecule      11745 -1767.66154371   CC1CC2(CO)NC12
C     -0.06546358     1.57310722     0.11708442
C      0.03927509     0.05767006     0.03162667
C      1.06234995    -0.57579802    -0.98662813
C      1.73060872    -1.30243046     0.18883757
C      2.34681251    -2.66022720     0.19409376
O      3.61776965    -2.59102911    -0.44115576
N      2.19777749    -0.22732522     1.09908463
C      0.78699581    -0.67804953     1.15868437
H      0.91737332     2.00885503     0.31472149
H     -0.44845035     1.99415132    -0.81896445
H     -0.74443921     1.87854851     0.92143589
H     -0.94875054    -0.39069773    -0.11357756
H      0.58459030    -1.25039831    -1.70118486
H      1.71062264     0.12380704    -1.51884117
H      2.43799285    -3.01165122     1.23667563
H      1.68090671    -3.36410943    -0.33061448
H      3.94881049    -3.48831581    -0.54479563
H      2.69452857    -0.67724384     1.86820331
H      0.37473769    -1.07402268     2.08056617
      18
Molecule      11746 -1708.73150196   CC1CC2(CO)OC12
C      0.05591257     1.59094540     0.07203523
C      0.04060151     0.06990867     0.04474382
C      0.92601810    -0.67478637    -1.02609950
C      1.65112027    -1.38132767     0.12923422
C      2.35477237    -2.69976801     0.16048017
O      3.58222920    -2.65922819    -0.55143097
O      2.22792894    -0.33324467     0.94040853
C      0.84657567    -0.66460984     1.13417835
H      1.08233365     1.95741193     0.16178895
H     -0.37688084     2.00494126    -0.84472306
H     -0.52154999     1.97903689     0.91843412
H     -0.98509225    -0.31174112     0.01215517
H      0.34781334    -1.35156441    -1.65961073
H      1.56539671    -0.04665996    -1.65056282
H      2.50145327    -3.00136178     1.20873925
H      1.74453478    -3.46550519    -0.32992003
H      4.11459121    -1.96493451    -0.14699553
H      0.54680144    -0.94591878     2.13862024
      18
Molecule      11747 -1704.56483909   CC1OC2(CO)CC12
C     -0.24797224     1.47014072     0.18242787
C      0.04701647    -0.01242437     0.26872216
O      0.78478897    -0.52900501    -0.88670805
C      1.72659139    -1.16482302    -0.01372956
C      2.17462240    -2.54685966    -0.40344430
O      3.17431078    -3.06383452     0.45648548
C      2.49592532    -0.13910394     0.75924258
C      1.10891668    -0.55986998     1.22289679
H      0.67041249     2.06153411     0.14140439
H     -0.83595029     1.68728172    -0.71507656
H     -0.82881397     1.78849410     1.05481354
H     -0.88716090    -0.58125488     0.36458203
H      1.33043589    -3.24230212    -0.34932966
H      2.50334621    -2.52107618    -1.45493121
H      3.97954761    -2.56029901     0.30042181
H      3.28890385    -0.52607041     1.39127434
H      2.67957298     0.84093841     0.32826049
H      0.92731840    -0.99021801     2.19833140
      20
Molecule      11748 -1897.76935701   CCC12CC(C)C1O2
C      0.04026888     1.50982490    -0.26612363
C      0.04259057     0.02105405     0.10900814
C     -1.33973424    -0.53172805     0.26668548
C     -2.37005214    -0.26064524     1.38040711
C     -2.97761738    -1.68921000     1.10946144
C     -4.44064419    -1.78938230     0.70339206
C     -1.92376705    -1.85739865    -0.00117292
O     -2.10701903    -0.77614075    -0.92812099
H      1.06087993     1.88579775    -0.38242495
H     -0.49222128     1.66772590    -1.20853854
H     -0.45293958     2.11241512     0.50378600
H      0.56127670    -0.55836014    -0.66297384
H      0.59330947    -0.12738651     1.04658616
H     -1.92801166    -0.17000152     2.37598757
H     -3.03244111     0.58920034     1.19604509
H     -2.75685745    -2.35576305     1.94975008
H     -4.63123650    -1.16365152    -0.17302597
H     -4.71427215    -2.82065136     0.45370644
H     -5.09935911    -1.45661657     1.51263724
H     -1.47767219    -2.76636641    -0.39225326
      19
Molecule      11749 -1774.73545795   CCC12CC(O)C1N2
C     -0.30642881     1.49172248     0.08364410
C      0.12128723     0.02646478    -0.07432437
C      0.90043650    -0.47529333     1.10741244
C      2.34767034    -0.09750226     1.47424399
C      2.53841608    -1.55679063     2.02362641
O      2.79114182    -1.72154697     3.40384098
C      1.08935492    -1.86718001     1.65319439
N      0.18289741    -0.92106802     2.29773495
H      0.56176157     2.15144008     0.18965804
H     -0.87775884     1.83115206    -0.78553807
H     -0.93314089     1.61527854     0.97220490
H     -0.76440833    -0.60608697    -0.19737951
H      0.72814473    -0.08860149    -0.98173205
H      2.98733022     0.11112285     0.61198288
H      2.45716995     0.70884503     2.20756174
H      3.25413937    -2.12456122     1.41428070
H      3.67780538    -1.39650369     3.59009941
H      0.69560872    -2.82235941     1.32418787
H      0.57749713    -0.56764393     3.16787265
      18
Molecule      11750 -1712.46079074   CCC12CC(O)C1O2
C     -0.25183655     1.50796523     0.15820650
C      0.06107507     0.01718391    -0.03168221
C      0.95699033    -0.52271400     1.03887481
C      2.44506927    -0.23895008     1.29662828
C      2.53891737    -1.65354856     1.99458520
O      2.88812918    -1.70722946     3.34811544
C      1.04832890    -1.85276189     1.66891183
O      0.37935361    -0.76898494     2.34208827
H      0.66181862     2.11106617     0.13962016
H     -0.90976795     1.87215216    -0.63593688
H     -0.74816202     1.67827018     1.11804705
H     -0.86781008    -0.56378367    -0.03316885
H      0.54208466    -0.14316694    -1.00481582
H      3.04725742    -0.17905140     0.38613107
H      2.65883961     0.61907360     1.93853335
H      3.20088731    -2.33797386     1.45891916
H      2.20407763    -1.20915901     3.81460238
H      0.47808330    -2.76305707     1.51663180
      22
Molecule      11751 -2082.33871713   CCC12CC1C(C)C2
C      0.05713527     1.50416006    -0.22388665
C     -0.11412049     0.00131690     0.03866980
C      0.63854464    -0.47190371     1.25230506
C      2.09201842    -0.85898166     1.22358742
C      1.07551233    -1.88176387     1.66402775
C      0.62308489    -1.63177357     3.11134885
C      1.61240417    -1.85611506     4.24885173
C      0.23714536    -0.16541829     2.70694078
H      1.10939545     1.75521017    -0.39310991
H     -0.51256803     1.82092176    -1.10316483
H     -0.29116063     2.09584981     0.62955984
H     -1.18229535    -0.22678145     0.15817782
H      0.22345472    -0.56520336    -0.83873505
H      2.50574187    -1.02838009     0.23358546
H      2.80223455    -0.43064039     1.92757046
H      0.95237891    -2.81500222     1.12458671
H     -0.29122623    -2.19913000     3.31353642
H      2.54782692    -1.31095011     4.08543834
H      1.19549364    -1.51894238     5.20459981
H      1.86099423    -2.91858248     4.35006215
H      0.80026964     0.63657112     3.19750728
H     -0.83028001     0.03740230     2.83020384
      20
Molecule      11752 -1894.85018296   CCC12CC1C(C)O2
C      0.03399972     1.51090080    -0.04707037
C     -0.09754858    -0.01343126     0.07919536
C      0.72735424    -0.55986924     1.20226680
C      2.17528357    -0.94390555     1.16772299
C      1.13811715    -1.94500734     1.64997948
C      0.60858543    -1.52420694     3.02072572
C      1.48261763    -1.58312697     4.25655176
O      0.36755793    -0.16645100     2.53899403
H      1.06712670     1.79971233    -0.26528562
H     -0.60346771     1.89406100    -0.84933724
H     -0.26101055     1.99901780     0.88618563
H     -1.14823180    -0.28158301     0.24492834
H      0.21424942    -0.50005285    -0.85250536
H      2.57812710    -1.16745166     0.18431069
H      2.87815944    -0.48301894     1.85557754
H      0.99024499    -2.91002689     1.18316637
H     -0.36055022    -2.00081810     3.22160962
H      2.47704577    -1.17064548     4.06709800
H      1.02438286    -1.01241601     5.07068938
H      1.59342438    -2.62086846     4.58943848
      20
Molecule      11753 -1896.58775668   CCC12CC1C(O)C2
C     -0.25811919     1.49724196     0.01295045
C      0.09740300     0.00454641     0.05693244
C      0.80636664    -0.46566942    -1.18348541
C      0.09480562    -0.89943528    -2.43421418
C      0.98899866    -1.88927764    -1.73285767
C      2.44638718    -1.59847718    -2.05430505
O      2.78224633    -1.80814510    -3.41035167
C      2.26220501    -0.12503752    -1.54398329
H      0.63984524     2.11357648    -0.10339154
H     -0.92214902     1.71749810    -0.82921143
H     -0.76103217     1.81162322     0.93278079
H      0.72656980    -0.19343997     0.93560923
H     -0.81696868    -0.58645044     0.19506648
H     -0.96771265    -1.09273390    -2.32015258
H      0.37806518    -0.50911289    -3.40767527
H      0.60919219    -2.82902722    -1.34908183
H      3.12262734    -2.15677995    -1.39281561
H      3.70145924    -1.55079331    -3.53446548
H      2.40085840     0.65509241    -2.29977991
H      2.88898357     0.10025635    -0.67628272
      20
Molecule      11754 -1888.56693065   COC12CC1C(C)C2
C     -0.26506327     1.31334421     0.00846250
O      0.17073362    -0.03054265     0.11815516
C      0.75566105    -0.50908879    -1.03509897
C     -0.05175470    -0.97159574    -2.21539743
C      0.84348515    -1.95431841    -1.48195352
C      2.31882413    -1.75982371    -1.87643837
C      2.75191405    -2.08369950    -3.30067882
C      2.21588590    -0.25300635    -1.43780465
H      0.57237280     1.99855791    -0.18643202
H     -1.00554594     1.43065122    -0.79526459
H     -0.72424019     1.58021061     0.96303914
H     -1.10825502    -1.10260997    -2.00334670
H      0.16849761    -0.64542427    -3.22925981
H      0.42898471    -2.83982001    -1.01498579
H      2.96147617    -2.29590897    -1.17128971
H      2.12797876    -1.57219894    -4.04088213
H      3.78952655    -1.77776426    -3.47415182
H      2.68414972    -3.15946506    -3.49680435
H      2.38291961     0.49789159    -2.21760739
H      2.85308877    -0.02545708    -0.58021644
      18
Molecule      11755 -1702.51225562   COC12CC1C(O)C2
C     -0.26672105     1.30686532    -0.03843924
O      0.17062016    -0.03538014     0.09041056
C      0.77504235    -0.52141894    -1.04783407
C     -0.00350157    -1.01012791    -2.23589421
C      0.87298620    -1.97895133    -1.46504025
C      2.33235093    -1.77658483    -1.85373944
O      2.59900612    -2.07372259    -3.20754541
C      2.23857357    -0.26325253    -1.43044401
H      0.57249983     1.99179461    -0.22618949
H     -0.99437971     1.41457943    -0.85481627
H     -0.74132407     1.58037077     0.90651297
H     -1.06444072    -1.13972983    -2.04813721
H      0.25738087    -0.72735437    -3.25134402
H      0.46301758    -2.86282716    -0.99334588
H      3.00926225    -2.32779525    -1.18809181
H      3.52012144    -1.85866436    -3.38545614
H      2.41981696     0.46684380    -2.22569629
H      2.86738796    -0.03459962    -0.56649593
      19
Molecule      11756 -1756.97819500   COC12CC1N(C)C2
C     -0.27357299     1.30370970     0.05236648
O      0.18444535    -0.03656307     0.12841659
C      0.73368493    -0.49080990    -1.04657082
C     -0.08719921    -0.94371139    -2.23073552
C      0.84573884    -1.91489925    -1.51970740
N      2.25420772    -1.72861711    -1.86648550
C      2.68949824    -2.05949690    -3.21014041
C      2.19720474    -0.29021272    -1.46883216
H      0.54913421     2.00383924    -0.15118740
H     -1.03549215     1.42234652    -0.73033096
H     -0.71166761     1.54617940     1.02291651
H     -1.13733676    -1.10071451    -2.00348013
H      0.11624298    -0.59118726    -3.23860691
H      0.49488207    -2.83937832    -1.07416342
H      2.11902987    -1.55718850    -4.01203887
H      3.74446998    -1.79089671    -3.32723217
H      2.60103630    -3.14041234    -3.36184173
H      2.37274527     0.42725474    -2.28159561
H      2.87275802    -0.07145224    -0.63520702
      17
Molecule      11757 -1586.29436441   OCC12CC(O)C1N2
O      0.10217532     1.34241560    -0.27455706
C      0.05369454     0.01655386     0.23296381
C     -1.35074409    -0.50311527     0.29544115
C     -2.42847197    -0.16708482     1.33630327
C     -2.97958173    -1.62831617     1.16088330
O     -4.27947166    -1.79090748     0.63416664
C     -1.89287343    -1.89685726     0.11845216
N     -1.97204837    -0.91956604    -0.96247158
H     -0.27953090     1.30737695    -1.15906778
H      0.66259331    -0.66991905    -0.37379867
H      0.49105588     0.06078382     1.23608449
H     -2.03581418     0.01602123     2.33988165
H     -3.11354953     0.64210171     1.06405047
H     -2.83608815    -2.22478543     2.07144358
H     -4.91285571    -1.48461120     1.29118272
H     -1.39098931    -2.83933865    -0.06836566
H     -2.92388543    -0.57382086    -1.07272218
      16
Molecule      11758 -1523.08659061   OCC12CC(O)C1O2
O      0.01964356     1.39293427    -0.30597598
C      0.04662178     0.01275740     0.02017473
C     -1.32350727    -0.52342188     0.28588954
C     -2.28335951    -0.24859278     1.44774313
C     -2.94231014    -1.65627949     1.16106069
O     -4.29218213    -1.70459609     0.80048000
C     -1.92422570    -1.84368672     0.01992924
O     -2.16487773    -0.74350543    -0.87476274
H     -0.52097895     1.48445707    -1.09845379
H      0.51839176    -0.58641202    -0.77286254
H      0.66191658    -0.07405798     0.92178389
H     -1.79320101    -0.20306626     2.42329928
H     -2.93654673     0.61732913     1.32190105
H     -2.79996214    -2.35585261     1.98796614
H     -4.36970134    -1.18346398    -0.00914797
H     -1.51223256    -2.74893321    -0.41322654
      18
Molecule      11759 -1708.05441925   OCC12CC1C(O)C2
O      0.20493571     1.33797790     0.15185755
C      0.06609114    -0.05061706    -0.12596234
C     -1.36282192    -0.50072336    -0.11325580
C     -2.07696561    -0.92549435     1.14449646
C     -1.93537709    -1.91939826     0.02348121
C     -2.95224306    -1.62759582    -1.07192041
O     -4.28943868    -1.82445996    -0.66442131
C     -2.40805519    -0.15898435    -1.18434382
H     -0.24472585     1.50522233     0.98706399
H      0.50616507    -0.19036810    -1.12015078
H      0.65227814    -0.66279773     0.57959904
H     -1.43995506    -1.12182342     2.00214501
H     -3.05594930    -0.52491021     1.39060743
H     -1.41291824    -2.85892038     0.15850981
H     -2.73123816    -2.19645306    -1.98492337
H     -4.86540702    -1.56848030    -1.39205154
H     -3.12128123     0.62854099    -0.92256521
H     -1.97498019     0.06003825    -2.16375023
      16
Molecule      11760 -1665.72514050   C#CC12CC(C1)C=C2
C      0.02607790    -1.21557358    -0.00795897
C      0.01514541    -0.01264502    -0.00376411
C      0.01177739     1.42687109     0.01277429
C     -0.30059932     2.26808332     1.31328085
C      0.36416944     3.40002293     0.46072928
C      1.33476682     2.28768553    -0.05955540
C     -0.62247538     3.47680396    -0.71349559
C     -0.85557698     2.19758203    -1.00944176
H      0.03462199    -2.27719127    -0.01299987
H     -1.35256177     2.38373849     1.58099777
H      0.29695982     1.95270583     2.17337876
H      0.72637994     4.32520983     0.90541631
H      2.08277408     1.97411130     0.67424608
H      1.77890781     2.42127453    -1.04776905
H     -1.01403788     4.37588813    -1.16709907
H     -1.48131218     1.74031561    -1.76136722
      14
Molecule      11761 -1472.17423735   C#CC12CC(O1)C=C2
C      0.08390146    -1.20298287    -0.01535424
C      0.04869747    -0.00203610     0.00077061
C     -0.02371071     1.43358488     0.03254142
C     -0.32933985     2.27301272     1.32424391
C      0.43359353     3.28679797     0.42561885
O      1.25653172     2.16638724    -0.04109058
C     -0.54863443     3.46389967    -0.74896159
C     -0.86587060     2.19929219    -1.02171386
H      0.12304622    -2.26427964    -0.03209846
H     -1.37265127     2.46625244     1.57860749
H      0.25769049     1.93493548     2.18033647
H      0.99900952     4.13422711     0.80724297
H     -0.87553398     4.38892070    -1.19972007
H     -1.51985240     1.75544686    -1.75637950
      15
Molecule      11762 -1583.47433685   N#CC12CC(C1)C=C2
N      0.01994823    -1.16740367    -0.01523671
C      0.01096688    -0.01110913    -0.00901075
C      0.00954187     1.43340469     0.01008393
C     -0.30165586     2.26229061     1.31419680
C      0.36438894     3.39508992     0.46100047
C      1.33593748     2.28208801    -0.06065723
C     -0.62230086     3.47426579    -0.71307603
C     -0.85935555     2.19705356    -1.01390541
H     -1.35370711     2.37559888     1.57967721
H      0.29641127     1.94502293     2.17258160
H      0.72860557     4.31753766     0.90810633
H      2.08230970     1.96660742     0.67321459
H      1.77780529     2.41346049    -1.04940635
H     -1.01285296     4.37409867    -1.16527141
H     -1.48472015     1.73964008    -1.76540344
      14
Molecule      11763 -1451.75068667   N#CC12CC(N1)C=C2
N      0.06742248    -1.16230671    -0.01063978
C      0.03445602    -0.00701944    -0.01084611
C     -0.00963452     1.43816309     0.01778312
C     -0.32853103     2.25823843     1.31905411
C      0.39780943     3.32935724     0.44534082
N      1.29858066     2.22528513    -0.11148270
C     -0.57935558     3.46591286    -0.72901065
C     -0.85986198     2.19744760    -1.02156880
H     -1.37753268     2.40925109     1.58389204
H      0.25829674     1.92624218     2.18064559
H      0.87449329     4.21606539     0.85729291
H      1.90495710     1.91561846     0.65552056
H     -0.91868193     4.38296049    -1.18571919
H     -1.48293784     1.74471503    -1.77662609
      13
Molecule      11764 -1387.55584048   N#CC12CC(O1)C=C2
N      0.06534531    -1.15911829    -0.01644826
C      0.04293116    -0.00435875    -0.00106486
C     -0.02757977     1.44163948     0.03120544
C     -0.33342411     2.26747650     1.32685543
C      0.43126381     3.28222053     0.42610705
O      1.25062986     2.15277976    -0.04264927
C     -0.54924596     3.46042887    -0.74890867
C     -0.87312450     2.19777315    -1.02413203
H     -1.37654569     2.46020789     1.57907649
H      0.25424268     1.92767908     2.18134884
H      1.00283144     4.12435397     0.80807381
H     -0.87185138     4.38637718    -1.20005833
H     -1.52650691     1.75362938    -1.75858780
      18
Molecule      11765 -1813.51617065   C#CC12CC(C1)CC2
C      0.01183659    -1.19070999    -0.02164724
C      0.01447589     0.01247096    -0.00431639
C      0.01595031     1.45260220     0.01540188
C     -0.28722356     2.27311988     1.31605103
C      0.43167747     3.40647490     0.53291129
C      1.33903751     2.29011331    -0.05450073
C     -0.54845619     3.66838738    -0.62684402
C     -0.86834790     2.19106145    -1.02469709
H      0.01106004    -2.25213919    -0.03496917
H     -1.33676905     2.41154852     1.59134280
H      0.28717463     1.91035033     2.17037889
H      0.85186103     4.27318880     1.04223033
H      2.08812480     1.92917045     0.65260548
H      1.78636829     2.44416924    -1.04073322
H     -1.43768402     4.21670969    -0.30299343
H     -0.08541398     4.23081398    -1.44264501
H     -0.57189431     1.94783816    -2.04808499
H     -1.92411260     1.93373344    -0.90846182
      16
Molecule      11766 -1619.80901764   C#CC12CC(C1)CO2
C     -0.02254354    -1.18300359    -0.05904593
C     -0.00689975     0.01801574    -0.02636810
C      0.04518765     1.45440307     0.05295653
C     -0.26230368     2.26741872     1.34674953
C      0.40993967     3.39373119     0.50322372
C      1.36033314     2.28526879    -0.04458884
C     -0.58601885     3.48898941    -0.65705240
O     -0.80553479     2.08559024    -0.93107567
H     -0.04232450    -2.24421424    -0.09471528
H     -1.31546421     2.37033816     1.61687174
H      0.33862655     1.95229687     2.20011762
H      0.77542307     4.32079051     0.94134795
H      2.11601748     1.97185349     0.67608337
H      1.78655248     2.40443341    -1.04300793
H     -1.53263296     3.96894776    -0.38291850
H     -0.17686120     3.98386727    -1.54546212
      16
Molecule      11767 -1621.06529160   C#CC12CC(C1)OC2
C      0.00092236    -1.19078258    -0.03985723
C      0.01208679     0.01164864    -0.00832139
C      0.02172759     1.44832401     0.02566103
C     -0.31483556     2.29201196     1.31070639
C      0.35739730     3.39574637     0.46215113
C      1.33417639     2.31314822    -0.05171147
O     -0.55204581     3.57281344    -0.63585084
C     -0.84042364     2.21018885    -1.00601643
H     -0.00666932    -2.25225375    -0.06523750
H     -1.36731194     2.42504920     1.56972268
H      0.27178821     1.97649094     2.17391290
H      0.66464636     4.36491255     0.84906558
H      2.07602567     1.99961844     0.68324763
H      1.78489466     2.46544699    -1.03464203
H     -0.53258413     2.01802736    -2.03948674
H     -1.91034751     2.00037645    -0.90116297
      16
Molecule      11768 -1622.86059619   C#CC12CC(CC1)O2
C      0.00349862    -1.17571216    -0.05721725
C     -0.02133147     0.02551129    -0.02570408
C     -0.02842462     1.46237439     0.04277245
C     -0.88572494     2.26941865     1.05691700
C     -0.74083226     3.28338879    -0.09454662
C      0.75309004     3.66674287    -0.06863801
C      1.32798481     2.22080182     0.04228247
O     -0.75148057     2.16131658    -1.03381775
H      0.02077529    -2.23709711    -0.09105554
H     -1.89542668     1.86714199     1.13080109
H     -0.46253370     2.49767042     2.03825456
H     -1.48404821     4.04858246    -0.31327295
H      1.05093104     4.16672854    -0.99211995
H      1.01447548     4.30684946     0.77825874
H      1.90527595     2.04014674     0.95193433
H      1.92854437     1.93052083    -0.82081970
      17
Molecule      11769 -1731.59418196   N#CC12CC(C1)CC2
N      0.00770711    -1.14210831    -0.02566860
C      0.00737255     0.01442980    -0.01198986
C      0.01085539     1.45969566     0.00977670
C     -0.28999715     2.26624343     1.31562849
C      0.43260481     3.40023680     0.53391979
C      1.33904611     2.28294403    -0.05700305
C     -0.54685092     3.66881088    -0.62522036
C     -0.87355882     2.19400297    -1.03091979
H     -1.33947122     2.40385283     1.58846661
H      0.28379360     1.89866956     2.16778500
H      0.85618126     4.26218993     1.04711311
H      2.08593100     1.91713096     0.64929776
H      1.78418614     2.43587562    -1.04352955
H     -1.43454413     4.21742880    -0.29951396
H     -0.08197672     4.23131080    -1.43919295
H     -0.57649068     1.95318210    -2.05416895
H     -1.92939542     1.93930229    -0.91421839
      16
Molecule      11770 -1602.08250265   N#CC12CC(C1)CN2
N      0.00561234    -1.13818357    -0.07307924
C     -0.00485339     0.01684819    -0.03313125
C      0.02403084     1.46373370     0.02589381
C     -0.28013056     2.26115851     1.32788852
C      0.42589362     3.39152760     0.51832354
C      1.35967521     2.27552810    -0.03860737
C     -0.56379585     3.57044534    -0.64498840
N     -0.88148610     2.13376805    -0.94012965
H     -1.33396854     2.37807625     1.58561074
H      0.30442737     1.91249807     2.17909137
H      0.81607060     4.28825781     0.99589123
H      2.10371060     1.93884977     0.68467394
H      1.80873338     2.40994370    -1.02632480
H     -1.46876001     4.11196968    -0.35183321
H     -0.11683475     4.08194856    -1.50358341
H     -0.60162239     1.89588939    -1.88699074
      15
Molecule      11771 -1536.00512805   N#CC12CC(C1)CO2
N     -0.02114322    -1.13600698    -0.05655162
C     -0.01293023     0.01881947    -0.03234990
C      0.04284864     1.46420219     0.05086235
C     -0.26161763     2.26236878     1.35003467
C      0.41179173     3.38991656     0.50508544
C      1.36320154     2.27986742    -0.04390421
C     -0.58451210     3.48973505    -0.65498979
O     -0.80536936     2.08181995    -0.93008890
H     -1.31458657     2.36311322     1.61919909
H      0.34098756     1.94474098     2.20081162
H      0.78036171     4.31348705     0.94629817
H      2.11637423     1.96384690     0.67769609
H      1.78801641     2.39652747    -1.04253633
H     -1.53208001     3.96552666    -0.38118125
H     -0.17577426     3.98012341    -1.54475761
      15
Molecule      11772 -1538.04014126   N#CC12CC(C1)OC2
N     -0.00988626    -1.14183796    -0.05375557
C     -0.00060671     0.01409602    -0.02373942
C      0.01397173     1.45534673     0.01637427
C     -0.31826454     2.28219609     1.30928524
C      0.36064979     3.38860134     0.46608991
C      1.33352506     2.30346315    -0.05547420
O     -0.54727746     3.57709916    -0.62984802
C     -0.84676589     2.22150576    -1.01346972
H     -1.37030969     2.41603373     1.56650268
H      0.26714583     1.95696206     2.16919321
H      0.67449539     4.35162880     0.86095815
H      2.07255136     1.98018992     0.67750505
H      1.78234622     2.45663440    -1.03831238
H     -0.53894882     2.03496179    -2.04742523
H     -1.91722813     2.01720166    -0.90866801
      16
Molecule      11773 -1604.60320819   N#CC12CC(CC1)N2
N      0.04415613    -1.13624636    -0.03694873
C     -0.00287001     0.01844724    -0.02349611
C     -0.03476730     1.46803036     0.00900227
C     -0.88225256     2.26728468     1.04232606
C     -0.73484439     3.33201538    -0.07408363
C      0.77313908     3.67162249    -0.02366560
C      1.33031262     2.21420466     0.04713488
N     -0.83417469     2.18512727    -1.03796727
H     -1.89608373     1.87892525     1.11968005
H     -0.43910583     2.46200756     2.01957362
H     -1.44667926     4.14715035    -0.19691373
H      1.10072347     4.20529208    -0.91997978
H      1.04444258     4.27473170     0.84702276
H      1.89527085     2.00453690     0.95842765
H      1.95321508     1.94393209    -0.80893665
H     -0.30790442     2.33096137    -1.90121066
      15
Molecule      11774 -1538.62435258   N#CC12CC(CC1)O2
N      0.01352395    -1.13111982    -0.04450283
C     -0.01241921     0.02377045    -0.02371395
C     -0.02159563     1.47120198     0.04390875
C     -0.88353670     2.26282279     1.06092786
C     -0.74053630     3.27809299    -0.09283674
C      0.75192097     3.66580178    -0.06847174
C      1.33661639     2.22236600     0.04609505
O     -0.74483394     2.14733151    -1.03052679
H     -1.89141002     1.85638021     1.13278734
H     -0.45993410     2.49125768     2.04112798
H     -1.48878131     4.03602428    -0.31584812
H      1.04810363     4.16366104    -0.99306181
H      1.01042013     4.30762591     0.77732517
H      1.91122334     2.04457441     0.95747209
H      1.93873198     1.93382862    -0.81612826
      16
Molecule      11775 -1597.55062926   N#CC12CN(C1)CC2
N      0.01817980    -1.15534952    -0.02501210
C     -0.00042895     0.00111577    -0.02380425
C     -0.00385143     1.44629447     0.00179946
C     -0.27631404     2.28302995     1.28968012
N      0.44447299     3.40350690     0.57492498
C      1.29444535     2.31019032    -0.03176029
C     -0.50586274     3.64913566    -0.54971387
C     -0.87978121     2.20063823    -1.02383996
H     -1.31448305     2.48812118     1.56229184
H      0.29458622     1.94831996     2.15686464
H      2.05788080     1.97883176     0.67345822
H      1.73629036     2.54086770    -1.00424921
H     -1.36704470     4.21284930    -0.18494557
H     -0.01069784     4.23621638    -1.32599556
H     -0.58385893     1.98789628    -2.05351215
H     -1.94036688     1.96449853    -0.91224754
      16
Molecule      11776 -1639.20784536   O=CC12CC(C1)C=C2
O     -0.02437753    -0.09480660    -0.08443654
C      0.05534525     1.07708508     0.19055204
C      1.30361673     1.88625656     0.09069434
C      2.68891949     1.28339287    -0.31323317
C      2.99926694     2.79432601    -0.59912864
C      1.52337424     2.88764253    -1.11808464
C      2.82986621     3.38564381     0.80745586
C      1.71335570     2.80865148     1.25749887
H     -0.84253933     1.64733963     0.52817095
H      3.26233211     0.79079362     0.47391091
H      2.63778399     0.66275273    -1.21146236
H      3.84465039     3.11293423    -1.20724888
H      1.36848264     2.41575002    -2.09285944
H      1.02462303     3.85690866    -1.05819311
H      3.48567008     4.09540872     1.29113504
H      1.19760420     2.90854626     2.20176433
      15
Molecule      11777 -1509.17470569   O=CC12CC(N1)C=C2
O      0.02273587    -0.09343023     0.21618205
C      0.07614678     1.04755019    -0.16899813
C      1.30853073     1.88565214    -0.10881210
C      1.56896637     2.85107175     1.11753444
C      3.00838453     2.66285463     0.54321503
N      2.64715546     1.22754294     0.17072359
C      2.85877128     3.32208252    -0.83484601
C      1.70654476     2.81283815    -1.27172507
H     -0.82370430     1.56876324    -0.56948597
H      1.11523703     3.84566293     1.10237857
H      1.41545788     2.35377825     2.08065862
H      3.91162633     2.83310262     1.12722381
H      2.53482205     0.69031826     1.03557620
H      3.54758657     4.00858211    -1.30395582
H      1.16816481     2.95097255    -2.19741893
      14
Molecule      11778 -1444.95538663   O=CC12CC(O1)C=C2
O     -0.05125642    -0.04678177     0.22823805
C      0.01323816     1.12782631    -0.01711408
C      1.26854318     1.93956567    -0.00505122
C      1.61828086     2.95032827     1.14952473
C      3.00303125     2.62190209     0.51521588
O      2.51592977     1.25527639     0.29733634
C      2.85370872     3.23650606    -0.89001275
C      1.65269123     2.78404095    -1.25015678
H     -0.89173097     1.72817650    -0.27264632
H      1.23417279     3.96955686     1.08768256
H      1.48855257     2.50759165     2.13949374
H      3.94636647     2.68539099     1.05413940
H      3.55840012     3.86768910    -1.41045788
H      1.07049912     2.92310604    -2.14859191
      18
Molecule      11779 -1787.16893057   O=CC12CC(C1)CC2
O     -0.06057064    -0.04126828    -0.01668311
C      0.03593029     1.15117772     0.14249617
C      1.30601076     1.92537485     0.05597436
C      2.66055698     1.29103347    -0.35600693
C      3.02194719     2.76886502    -0.68791607
C      1.53777596     2.93557799    -1.12415804
C      3.01852076     3.42353691     0.70695525
C      1.69989283     2.79865147     1.27443538
H     -0.86634204     1.77190590     0.36108081
H      3.23970036     0.77724603     0.41604798
H      2.56580464     0.65969252    -1.24086886
H      3.84033749     3.02218296    -1.36188415
H      1.32721749     2.48723798    -2.09735088
H      1.07953126     3.92609200    -1.04957577
H      3.89579455     3.14553929     1.29748319
H      2.97816129     4.51525306     0.65722647
H      0.93994400     3.54931782     1.51073036
H      1.86811966     2.19429394     2.16983936
      16
Molecule      11780 -1594.76887979   O=CC12CC(C1)CO2
O     -0.36709153     0.35941727    -0.59621717
C      0.08801200     1.09770865     0.24105152
C      1.33030618     1.90640649     0.02610422
C      2.71265877     1.28104263    -0.32622447
C      3.01753121     2.77438950    -0.66096568
C      1.55153758     2.84946659    -1.19100367
C      2.83495440     3.40423209     0.72720473
O      1.61990190     2.74104503     1.15596548
H     -0.38434299     1.22728631     1.23856741
H      3.25613464     0.80631664     0.49392551
H      2.67140655     0.63841620    -1.20525747
H      3.87831458     3.08549502    -1.25105933
H      1.40794959     2.34407366    -2.14555312
H      1.03321960     3.81068510    -1.16335133
H      3.65014055     3.17642406     1.42314691
H      2.67851877     4.48844002     0.69975125
      16
Molecule      11781 -1594.04849892   O=CC12CC(C1)OC2
O     -0.04258177    -0.05856826     0.03837040
C      0.04200883     1.13710413     0.17293856
C      1.30913575     1.91381833     0.06707388
C      2.68550260     1.29431089    -0.31629736
C      2.99687086     2.78372836    -0.60003264
C      1.54631307     2.92544799    -1.12057691
O      2.93822144     3.39428979     0.70001634
C      1.73282793     2.81796645     1.24430004
H     -0.86400363     1.75600089     0.37426095
H      3.26479123     0.80279689     0.46743465
H      2.62448396     0.67321781    -1.21011525
H      3.87340203     3.14103521    -1.13684266
H      1.37826818     2.46333518    -2.09416510
H      1.08535002     3.91355452    -1.05969690
H      1.00456352     3.60327009     1.47901678
H      1.95976083     2.25218305     2.15476500
      16
Molecule      11782 -1597.03418897   O=CC12CC(CC1)O2
O     -0.08775096     0.00612040     0.11525108
C      0.03462760     1.16894723    -0.17669985
C      1.32682390     1.91830378    -0.06758356
C      1.64700898     2.79456933     1.18042505
C      2.46034709     3.50160444     0.07571000
C      3.57513555     2.49173868    -0.26975336
C      2.67207073     1.22057899    -0.36830924
O      1.40703671     3.13382782    -0.87499093
H     -0.82102410     1.78725968    -0.52678951
H      0.78531095     3.38267014     1.49733687
H      2.16057104     2.33236871     2.02639800
H      2.69005865     4.56656628     0.09215597
H      4.05424781     2.74056283    -1.21843582
H      4.34368006     2.42537334     0.50463511
H      2.91023728     0.44351309     0.35980588
H      2.66883778     0.77622207    -1.36492013
      20
Molecule      11783 -1947.73354346   CCC12CC(C1)C=C2
C      0.07156431     1.53198070    -0.13828155
C      0.00329592     0.01813974     0.09845493
C     -1.40527366    -0.53864276     0.05195144
C     -2.32124676    -0.46580206    -1.22849350
C     -3.11095076    -1.56962693    -0.44826403
C     -1.70694652    -2.08282017     0.01846690
C     -3.53675121    -0.77554092     0.79576233
C     -2.42985176    -0.10510604     1.12255109
H      1.10323296     1.89355187    -0.08848807
H     -0.32760410     1.79554149    -1.12336058
H     -0.51056038     2.08083740     0.60940427
H      0.61721862    -0.49507727    -0.65265427
H      0.45065832    -0.22327548     1.07229343
H     -2.83915895     0.47514822    -1.42840968
H     -1.82633937    -0.83926354    -2.13197983
H     -3.83985021    -2.21870145    -0.93205591
H     -1.15109993    -2.61060080    -0.76467078
H     -1.65782759    -2.62650132     0.96523711
H     -4.50896686    -0.79064879     1.26763473
H     -2.24398446     0.57992426     1.93818039
      18
Molecule      11784 -1758.49676791   CCC12CC(O1)C=C2
C      0.01506237     1.54112320     0.20864312
C     -0.00011606     0.03211663    -0.06398993
C     -1.39302618    -0.54119916    -0.07099026
C     -1.73622178    -2.06525023     0.04136432
C     -3.02016538    -1.38416336     0.59647969
O     -2.15460272    -0.35995242     1.18151806
C     -3.55386726    -0.66599658    -0.65924515
C     -2.44331317    -0.08834569    -1.11729061
H      1.03981409     1.92239210     0.23820677
H     -0.52714983     2.09219437    -0.56654338
H     -0.46297028     1.76023904     1.16703586
H      0.46879838    -0.18819730    -1.03162845
H      0.58983397    -0.48914711     0.69817903
H     -1.80656488    -2.65908733    -0.87239392
H     -1.15234259    -2.56674859     0.81792976
H     -3.70818624    -1.85359594     1.29795621
H     -4.56410503    -0.67109283    -1.04119644
H     -2.26847542     0.52630886    -1.98848401
      18
Molecule      11785 -1756.14799997   COC12CC(C1)C=C2
C      0.06449163     1.35759191     0.11763150
O     -0.12351414    -0.02899733    -0.07950838
C      0.58622879    -0.55159620    -1.14918572
C      2.15918264    -0.52838874    -1.26092861
C      1.84289127    -1.67660547    -2.27987842
C      0.70027047    -2.09850711    -1.28921175
C      1.02858281    -0.90842681    -3.33215998
C      0.20188055    -0.16341146    -2.59663630
H      1.11396999     1.59669265     0.34264800
H     -0.24164138     1.94486877    -0.76014273
H     -0.55513172     1.64729389     0.96922183
H      2.63496436     0.37185204    -1.65542656
H      2.65513665    -0.87872153    -0.35029867
H      2.60665494    -2.37657407    -2.61116207
H      1.06692858    -2.57979281    -0.37757043
H     -0.15871333    -2.63001818    -1.70327247
H      1.12361491    -0.99356166    -4.40558034
H     -0.57814682     0.52604615    -2.88613499
      18
Molecule      11786 -1758.41330915   OCC12CC(C1)C=C2
O     -0.04791405     1.41433142    -0.15026328
C      0.02381789     0.00260586     0.00912417
C     -1.38138270    -0.53787241     0.00225146
C     -2.30749238    -0.51187137    -1.26763590
C     -3.09906174    -1.56786568    -0.42178354
C     -1.69243182    -2.07579843     0.04719445
C     -3.49635646    -0.70633279     0.78751418
C     -2.37772440    -0.03309397     1.06368197
H      0.84747512     1.76464238    -0.13284898
H      0.60643881    -0.46131667    -0.80305776
H      0.51612381    -0.26614259     0.95906647
H     -2.80926784     0.42876387    -1.50079478
H     -1.82848321    -0.93402722    -2.15805442
H     -3.84130330    -2.23349981    -0.86081329
H     -1.15771328    -2.64780300    -0.71923152
H     -1.63330445    -2.57240696     1.01890245
H     -4.46563943    -0.67589833     1.26473367
H     -2.16675672     0.71043791     1.81843667
      16
Molecule      11787 -1570.03120150   OCC12CC(O1)C=C2
O      0.03157478     1.41543021     0.16981590
C      0.06035714     0.01106452    -0.01461643
C     -1.33618056    -0.54516674    -0.06962254
C     -1.73860927    -2.05125713     0.02780707
C     -2.99887689    -1.32065811     0.58065042
O     -2.08983668    -0.34035403     1.18656003
C     -3.49127907    -0.56036633    -0.66640989
C     -2.35381753    -0.02452160    -1.10972489
H     -0.55798494     1.58087187     0.91531058
H      0.57854630    -0.17703162    -0.96142505
H      0.62348814    -0.49380123     0.78503340
H     -1.82841003    -2.63006716    -0.89316185
H     -1.18415509    -2.58594917     0.80331240
H     -3.70974317    -1.76839983     1.27324447
H     -4.50035421    -0.50945429    -1.04776039
H     -2.13958643     0.60974228    -1.95670323
      22
Molecule      11788 -2095.00123071   CCC12CC(C1)CC2
C      0.05203673     1.52834742     0.15271073
C     -0.06423109     0.01362717    -0.06155916
C      0.68588324    -0.50319222    -1.27370259
C      2.24337265    -0.42626777    -1.39785408
C      2.02419650    -1.55411804    -2.44444319
C      0.86191528    -2.03361166    -1.53187791
C      1.26491806    -0.81183201    -3.56087862
C      0.24973925    -0.01532234    -2.67717204
H      1.09877849     1.83368911     0.25729802
H     -0.37479797     2.08890717    -0.68500309
H     -0.47599108     1.83730115     1.06010580
H      0.30531581    -0.50526719     0.83261630
H     -1.12413357    -0.26149305    -0.15464106
H      2.69333366     0.51255613    -1.73707344
H      2.74900496    -0.77975963    -0.49503886
H      2.83155670    -2.22228537    -2.74592558
H      1.21185901    -2.56480954    -0.64257107
H      0.03147038    -2.57911771    -1.99299917
H      1.91863361    -0.15758410    -4.14557525
H      0.77141409    -1.49837176    -4.25533468
H     -0.79247178    -0.27372605    -2.89147961
H      0.35474440     1.06709310    -2.79365464
      20
Molecule      11789 -1906.08448499   CCC12CC(C1)CO2
C      0.05312488     1.54509790     0.05466284
C     -0.07620534     0.02249773    -0.06945226
C      0.72809939    -0.55225117    -1.20648078
C      2.27638935    -0.46790982    -1.34926067
C      1.98909152    -1.52675941    -2.45766841
C      0.87243309    -2.06871123    -1.51307073
C      1.14005307    -0.68365558    -3.41585975
O      0.26953220    -0.02249574    -2.47366566
H      1.08807892     1.83932964     0.25907806
H     -0.25721882     2.03287476    -0.87257629
H     -0.56871269     1.92506010     0.87059512
H      0.24418289    -0.46320700     0.85988302
H     -1.12754507    -0.25108575    -0.22248051
H      2.70252900     0.49327615    -1.64775383
H      2.81124295    -0.88454077    -0.49369428
H      2.76331623    -2.16133314    -2.88700910
H      1.26854895    -2.64308906    -0.67353818
H      0.00991048    -2.57036723    -1.95996157
H      1.72121046     0.05658026    -3.97939304
H      0.54946163    -1.28273811    -4.11968041
      20
Molecule      11790 -1903.14146558   CCC12CC(C1)OC2
C     -0.14994941     1.53479900    -0.00080674
C      0.08873890     0.01904188    -0.02208255
C      0.75920885    -0.52154939     1.22336484
C      0.11720818    -0.46666398     2.65557413
C      1.20291349    -1.53581513     2.91872250
C      0.93663256    -2.05688775     1.48872472
O      2.43201017    -0.80369596     2.78130916
C      2.18316917    -0.04954926     1.57476213
H      0.79016832     2.09258678     0.05638162
H     -0.67148588     1.85954908    -0.90612194
H     -0.76228606     1.82667830     0.85891597
H     -0.87075913    -0.49612893    -0.15648320
H      0.69831092    -0.24428483    -0.89745147
H      0.18587983     0.46330689     3.22563426
H     -0.90035321    -0.86271240     2.67253499
H      1.24708153    -2.16404298     3.80672763
H     -0.00115448    -2.60736076     1.38882987
H      1.75460482    -2.58101347     0.98714505
H      2.92208954    -0.30817553     0.80554742
H      2.25162715     1.02398565     1.78551938
      20
Molecule      11791 -1908.41944772   CCC12CC(CC1)O2
C      0.18056135     1.51801087     0.17792762
C     -0.07758814     0.02806283    -0.07912356
C      0.61474687    -0.50106922    -1.31001439
C      0.79221627    -2.01312574    -1.60611363
C      2.02523380    -1.42222192    -2.31655962
C      1.42625660    -0.64547794    -3.50696470
C      0.30082519     0.08758998    -2.71106316
O      2.08522955    -0.39527620    -1.28020247
H      1.25474137     1.71692595     0.22799918
H     -0.24165467     2.14527333    -0.61310587
H     -0.26954609     1.83069650     1.12461140
H      0.26298507    -0.55627816     0.78338164
H     -1.15440889    -0.16019149    -0.18097311
H      1.06202621    -2.56971997    -0.70744171
H      0.03354402    -2.53850343    -2.19323419
H      2.95811984    -1.96854732    -2.45538515
H      2.15410253     0.04370210    -3.94009508
H      1.04991021    -1.29965999    -4.29837919
H     -0.70848650    -0.15854087    -3.05305235
H      0.41770618     1.17255850    -2.72552850
      20
Molecule      11792 -1903.47028054   COC12CC(C1)CC2
C     -0.12347597     1.35312067     0.01766778
O      0.12204413    -0.03677511    -0.03290838
C      0.71859900    -0.56777016     1.10432453
C      0.01201670    -0.61224416     2.50302543
C      1.00824478    -1.78710873     2.71645564
C      0.81224612    -2.10888186     1.20740109
C      2.37101072    -1.06141049     2.71327071
C      2.15430886    -0.12442354     1.48221623
H      0.80525170     1.93993565     0.05360908
H     -0.66562147     1.61424543    -0.89420371
H     -0.74078304     1.62626957     0.88600884
H      0.09096309     0.25535206     3.16514278
H     -1.02534248    -0.94444035     2.42315341
H      0.84113760    -2.53959110     3.48563983
H     -0.14601278    -2.58651607     0.99368633
H      1.62212614    -2.61235379     0.67127175
H      2.54745104    -0.50589957     3.63902678
H      3.20705703    -1.75240172     2.57175180
H      2.85841295    -0.31198867     0.66664879
H      2.21383101     0.93494905     1.74590679
      18
Molecule      11793 -1710.26388009   COC12CC(C1)OC2
C      0.04049774     1.36355820     0.08444724
O     -0.09680165    -0.03407506    -0.09227396
C      0.61612414    -0.55898611    -1.15518821
C      2.18481475    -0.54310848    -1.27580671
C      1.84661504    -1.68152819    -2.26755992
C      0.70836676    -2.10117232    -1.30731064
O      1.15394811    -1.00349312    -3.33420434
C      0.23408993    -0.16936913    -2.60374352
H      1.09412087     1.65520920     0.19790226
H     -0.39206695     1.93268867    -0.75009169
H     -0.49789835     1.62112836     0.99899522
H      2.67958272     0.34006735    -1.68570822
H      2.67114855    -0.88963674    -0.36254820
H      2.58174286    -2.36772112    -2.68046841
H      1.06115364    -2.58269493    -0.39430462
H     -0.14439409    -2.63153161    -1.73622053
H     -0.80363551    -0.42560456    -2.84800207
H      0.41077738     0.88546907    -2.84316190
      20
Molecule      11794 -1906.05122698   OCC12CC(C1)CC2
O     -0.06312277     1.40769553    -0.16167331
C      0.00093852    -0.00218751     0.02278311
C     -1.40481842    -0.54233114     0.01176136
C     -2.29831655    -0.51645393    -1.26665435
C     -3.07825852    -1.62365888    -0.50289825
C     -1.69325093    -2.07364050     0.04742753
C     -3.65749670    -0.83888909     0.69105722
C     -2.38624640    -0.01682115     1.08414524
H      0.83373717     1.75366294    -0.14570808
H      0.59064832    -0.47888358    -0.77727018
H      0.48488017    -0.25559304     0.98164490
H     -2.81948335     0.41340497    -1.51073570
H     -1.77377806    -0.89769779    -2.14688143
H     -3.74242731    -2.31945314    -1.01655847
H     -1.10687606    -2.62855799    -0.68997344
H     -1.65968559    -2.58251123     1.01657960
H     -4.49786220    -0.20176246     0.39977097
H     -4.00013902    -1.49755321     1.49477730
H     -2.03700041    -0.23719629     2.09823855
H     -2.52864185     1.06279861     1.00469396
      18
Molecule      11795 -1718.06947037   OCC12CC(C1)CO2
O      0.00407919     1.39347187    -0.07427797
C      0.04153449    -0.01495738     0.06849868
C     -1.33524688    -0.60965720    -0.05516651
C     -2.23059366    -0.54768026    -1.32041519
C     -3.06918402    -1.55677631    -0.47515594
C     -1.70102391    -2.11292675     0.03705151
C     -3.45532856    -0.65742599     0.70492933
O     -2.18481141    -0.01603433     0.96038308
H     -0.70026935     1.69622897     0.51139199
H      0.69005839    -0.40275904    -0.72349980
H      0.47579324    -0.31380597     1.03667767
H     -2.67292718     0.41851081    -1.57225854
H     -1.76851831    -1.00745899    -2.19545446
H     -3.84206556    -2.19317716    -0.90370934
H     -1.19225505    -2.72972227    -0.70563549
H     -1.66300197    -2.57570849     1.02639626
H     -4.21441479     0.09259248     0.45363560
H     -3.77956039    -1.21146194     1.59355342
      18
Molecule      11796 -1713.98250120   OCC12CC(C1)OC2
O     -0.08539513     1.42242961    -0.14870088
C     -0.00132107     0.00983141    -0.00658099
C     -1.40034453    -0.54338253    -0.01681427
C     -2.33676256    -0.51594209    -1.27157560
C     -3.09106476    -1.56667110    -0.42215417
C     -1.70503267    -2.07630907     0.04596127
O     -3.56501139    -0.81016677     0.70247090
C     -2.39027471    -0.04013413     1.04802467
H      0.80684926     1.78063286    -0.13859212
H      0.58124942    -0.44006970    -0.82635687
H      0.49579358    -0.26706998     0.93872435
H     -2.86197520     0.41227686    -1.50472990
H     -1.85746282    -0.93223801    -2.15996035
H     -3.88597669    -2.20933925    -0.79654406
H     -1.16861315    -2.64516906    -0.71631152
H     -1.65742795    -2.57626609     1.01685960
H     -2.07439251    -0.27153240     2.07309006
H     -2.59655029     1.03114517     0.96781116
      18
Molecule      11797 -1720.32285687   OCC12CC(CC1)O2
O      0.02221739     1.37376639    -0.25879389
C      0.02994135    -0.00114261     0.08667460
C     -1.37133254    -0.55117889     0.13910325
C     -1.73972922    -2.05394913     0.13661653
C     -2.96018226    -1.43970158    -0.58290945
C     -3.67795511    -0.63507344     0.52015126
C     -2.41244730     0.07415036     1.09766937
O     -2.06558664    -0.43393659    -1.15784366
H     -0.48789736     1.44526300    -1.07433559
H      0.62774626    -0.59158164    -0.62444290
H      0.50406071    -0.07953208     1.07133651
H     -1.10899052    -2.62924558    -0.54245073
H     -1.88356025    -2.56939276     1.08980565
H     -3.55337130    -1.97842066    -1.32152750
H     -4.39962415     0.06563336     0.09542667
H     -4.19381524    -1.27200488     1.24386324
H     -2.21565886    -0.16806041     2.14564065
H     -2.43499557     1.15878501     0.98758185
      17
Molecule      11798 -1663.51191461   CC1C(=N)OC11CC1
C     -0.21449229     1.47273343    -0.01356809
C     -0.03614389    -0.04029243    -0.01987076
C      1.16259583    -0.58517329    -0.77863578
N      1.55816105    -0.52028659    -1.96611583
O      1.72526416    -1.19644439     0.32709590
C      0.65050389    -0.71315391     1.17163434
C      0.91603832    -0.24519143     2.55804895
C      0.13187963    -1.52943840     2.29914118
H      0.70566740     1.97738954     0.29435618
H     -0.47456082     1.82271642    -1.01616997
H     -1.01562667     1.77054744     0.67054433
H     -0.96349988    -0.54190704    -0.31310503
H      2.44275802    -1.01500979    -2.09290820
H      1.92902201    -0.34757128     2.93137140
H      0.38273406     0.62746083     2.92066107
H     -0.93720213    -1.53412319     2.48558506
H      0.63386979    -2.46850093     2.50472635
      18
Molecule      11799 -1782.83786022   CC1C(=O)CC11CC1
C     -0.47041183     1.33235781     0.01281347
C      0.04144337    -0.10247312    -0.02353645
C      1.33917566    -0.36694467    -0.81507239
O      1.72917323    -0.01601583    -1.89075323
C      1.97050373    -1.15812120     0.34629180
C      0.76703296    -0.71569409     1.19967500
C      0.84822326    -0.11182169     2.57130401
C      0.15556489    -1.44046780     2.35803638
H      0.29994328     2.01799019     0.37872214
H     -0.75866688     1.65475888    -0.99191893
H     -1.34619456     1.42670358     0.66338096
H     -0.74637310    -0.77487858    -0.39108762
H      2.01869547    -2.23404078     0.14286657
H      2.96366792    -0.81697553     0.65398594
H      1.81067614    -0.11050770     3.07312048
H      0.23141760     0.75363837     2.79120360
H     -0.92735531    -1.46654682     2.43274554
H      0.64710237    -2.33855144     2.71871764
      17
Molecule      11800 -1658.60855562   CC1C(=O)CC11CN1
C     -0.45546082     1.36569859    -0.01036135
C      0.04697289    -0.07231261    -0.00426453
C      1.33604871    -0.38644122    -0.79579988
O      1.72821083    -0.05670408    -1.87719299
C      1.94719370    -1.17641251     0.37474875
C      0.77374655    -0.66419017     1.22692035
C      0.81646801    -0.09741080     2.59081793
N      0.18775256    -1.41203399     2.33053933
H      0.32405578     2.05746528     0.32267590
H     -0.75294146     1.65591058    -1.02221560
H     -1.32366359     1.48959982     0.64554815
H     -0.74591515    -0.75638575    -0.34084805
H      1.92693496    -2.25955565     0.21243496
H      2.95872428    -0.88252840     0.66748427
H      1.73550293    -0.13900881     3.16976134
H      0.17648933     0.75157106     2.81802822
H     -0.82550109    -1.31461553     2.32435275
      16
Molecule      11801 -1595.88961170   CC1C(=O)CC11CO1
C     -0.44182264     1.40329180    -0.03564144
C      0.05422951    -0.03554405     0.01033264
C      1.32926371    -0.39509514    -0.78289057
O      1.72474514    -0.10326244    -1.87348414
C      1.93643150    -1.16738647     0.40568811
C      0.78697798    -0.59214551     1.24967994
C      0.82130547    -0.06794804     2.61417693
O      0.14456546    -1.29455020     2.29271149
H      0.34159453     2.10188597     0.27408840
H     -0.74116872     1.66649788    -1.05418035
H     -1.30599101     1.54436919     0.62084168
H     -0.74730707    -0.73187815    -0.27349713
H      1.86744561    -2.25339599     0.27847715
H      2.96210925    -0.90646464     0.67799044
H      1.72460411    -0.17714834     3.21301264
H      0.17261254     0.75986701     2.89659579
      17
Molecule      11802 -1676.47437771   CC1C(=O)NC11CC1
C     -0.09150939     1.56882257    -0.01470748
C     -0.00298195     0.05023060     0.02966855
C      1.12689977    -0.59020680    -0.82658196
O      1.43307856    -0.59608481    -1.98883556
N      1.68585585    -1.16159160     0.29318631
C      0.71644215    -0.61507015     1.22434797
C      1.01063182    -0.06181360     2.58114977
C      0.14900170    -1.30964880     2.41850015
H      0.87469220     2.02881800     0.21374778
H     -0.39461218     1.89708277    -1.01311950
H     -0.82705576     1.94612275     0.70343805
H     -0.97219672    -0.41056140    -0.18453655
H      2.50841135    -1.73283326     0.42014635
H      2.01091911    -0.18940466     2.98258258
H      0.52790196     0.86388249     2.87780580
H     -0.91687695    -1.22887749     2.60641794
H      0.58119943    -2.26076008     2.71278255
      16
Molecule      11803 -1614.29195439   CC1C(=O)OC11CC1
C     -0.22638330     1.48298422     0.00348081
C     -0.03569458    -0.02863806    -0.00470251
C      1.18687886    -0.56107978    -0.76537337
O      1.62435439    -0.52717543    -1.86978691
O      1.73762286    -1.16934135     0.33925423
C      0.64947853    -0.70487256     1.18079413
C      0.90384479    -0.24839745     2.57238559
C      0.13649173    -1.53948308     2.29662053
H      0.68340176     1.99571987     0.32831575
H     -0.47681875     1.83631244    -1.00062220
H     -1.04013143     1.77019220     0.67662021
H     -0.94995922    -0.54063242    -0.32078258
H      1.91635151    -0.34182215     2.94899877
H      0.35775196     0.61348240     2.94165879
H     -0.93306441    -1.55885829     2.47865408
H      0.64916525    -2.47430697     2.49434777
      17
Molecule      11804 -1675.07565910   CN1C(=O)CC11CC1
C      0.01634485     1.39604985     0.06208289
N      0.02712753    -0.04104853     0.03732769
C      0.00569641    -0.93753003    -1.00577401
O     -0.02811844    -0.78240551    -2.19890397
C      0.04197284    -2.13337694    -0.02010587
C      0.06310737    -1.05625716     1.07604668
C      0.85937261    -0.99992387     2.33999190
C     -0.66545577    -1.01181200     2.38075205
H      0.91735300     1.80100126     0.53935999
H     -0.01503971     1.74021076    -0.97440884
H     -0.86331318     1.78672846     0.58854836
H     -0.84845510    -2.76452347    -0.04755710
H      0.93987235    -2.74981715    -0.09616857
H      1.39359102    -1.89143889     2.65142285
H      1.35722683    -0.07041751     2.59679755
H     -1.16301143    -0.08982064     2.66388081
H     -1.16846771    -1.91125366     2.72004567
      16
Molecule      11805 -1540.87020897   NC1C(=N)OC11CC1
N      0.07118272     1.32538702    -0.40648620
C      0.05001674    -0.08603806    -0.09773661
C      0.14513162    -0.59472394     1.34414624
N      0.96186510    -0.44898564     2.28366271
O     -1.05910409    -1.27452954     1.28736128
C     -1.31702871    -0.77022709    -0.04719446
C     -2.65002981    -0.24644424    -0.44690722
C     -2.09744123    -1.53561804    -1.04974019
H     -0.43468984     1.84735625     0.30339061
H      1.02672042     1.66788000    -0.39089444
H      0.75761631    -0.60435048    -0.75190957
H      0.65201289    -0.92943568     3.13050459
H     -3.46131263    -0.33924468     0.26662991
H     -2.66904924     0.64677539    -1.06241126
H     -1.75969618    -1.52810072    -2.08088665
H     -2.54699767    -2.46703154    -0.72325518
      15
Molecule      11806 -1489.73069728   NC1C(=O)OC11CC1
N      0.26911722     1.35280091    -0.22518252
C      0.07845706    -0.05499324    -0.01518474
C      0.05134832    -0.55133997     1.44869450
O      0.71093999    -0.46194721     2.43054394
O     -1.13866926    -1.23047644     1.29247757
C     -1.29609670    -0.74810946    -0.06307727
C     -2.60380226    -0.25027196    -0.56324920
C     -1.99619132    -1.54531915    -1.09967912
H      0.30338996     1.58035593    -1.21226732
H     -0.47320782     1.89924797     0.19839872
H      0.83344648    -0.60836635    -0.58316096
H     -3.46149533    -0.33710847     0.09441730
H     -2.60354135     0.62814011    -1.20182809
H     -1.59203525    -1.55462063    -2.10700032
H     -2.45879094    -2.47544234    -0.78822209
      15
Molecule      11807 -1473.98522968   OC1C(=N)OC11CC1
O      0.07430824     1.28623511    -0.25381845
C      0.07988813    -0.10315293    -0.06063754
C      0.11766573    -0.60094854     1.37820801
N      0.92617212    -0.45223665     2.32355189
O     -1.09629076    -1.24911225     1.29834208
C     -1.29848547    -0.75500779    -0.05555291
C     -2.60315112    -0.21895938    -0.51110077
C     -2.05118807    -1.52561792    -1.07639214
H      0.83126794     1.64663097     0.22225421
H      0.80696441    -0.61031926    -0.71020974
H      0.59737099    -0.89678972     3.18223958
H     -3.43688410    -0.28919814     0.17858022
H     -2.58844714     0.67136349    -1.12973736
H     -1.67292924    -1.54000433    -2.09330791
H     -2.52477967    -2.44587002    -0.75253085
      16
Molecule      11808 -1594.87116383   OC1C(=O)CC11CC1
O      0.52529287     0.81516834    -0.72948134
C      0.14956755    -0.34049881    -0.04435222
C      0.08023977    -0.32705808     1.49754904
O      0.63707026     0.33716325     2.32350432
C     -1.19313138    -1.19800829     1.49830630
C     -1.33012695    -0.80542325     0.01717069
C     -2.45466904    -0.01818778    -0.58581875
C     -2.14222396    -1.41641144    -1.07751842
H      0.31261133     1.57424813    -0.17448020
H      0.79057802    -1.15819571    -0.39955553
H     -0.97425694    -2.25985034     1.65597449
H     -1.97494201    -0.88551293     2.19459375
H     -3.35570704     0.13043517     0.00040643
H     -2.18516860     0.81294943    -1.22967209
H     -1.68201961    -1.52027032    -2.05526136
H     -2.83259793    -2.21320176    -0.81983213
      15
Molecule      11809 -1470.32873201   OC1C(=O)CC11CN1
O      0.53233417     0.85022674    -0.71543105
C      0.12026934    -0.30842296    -0.05749778
C      0.07407418    -0.36477048     1.48515258
O      0.67839139     0.23039655     2.32990062
C     -1.22253893    -1.19767242     1.46596026
C     -1.36948715    -0.73222298     0.00851735
C     -2.47712115     0.02210642    -0.61018241
N     -2.16572122    -1.36537243    -1.02532982
H      0.37273281     1.60005117    -0.13065863
H      0.72109732    -1.14338089    -0.44568284
H     -1.03671843    -2.27308455     1.55770977
H     -1.98909272    -0.90195411     2.18480042
H     -3.42068004     0.13949649    -0.08436857
H     -2.21269529     0.83561903    -1.28095503
H     -1.66391876    -1.35627253    -1.91134225
      14
Molecule      11810 -1406.32088364   OC1C(=O)CC11CO1
O      0.51403737     0.91083333    -0.70863778
C      0.08563115    -0.26423046    -0.09356624
C      0.07489452    -0.36514333     1.44397610
O      0.72035972     0.19093998     2.28533162
C     -1.24864921    -1.15455174     1.44217362
C     -1.41101829    -0.65084212    -0.00284056
C     -2.54046848     0.02663081    -0.63183674
O     -2.12754613    -1.29635189    -1.02634353
H      0.56897949     1.59664978    -0.03275262
H      0.63315579    -1.11458411    -0.52642461
H     -1.09512588    -2.23753165     1.49649200
H     -1.98808378    -0.85567721     2.18718310
H     -3.49727531     0.07949347    -0.11505984
H     -2.34838209     0.80790985    -1.36451147
      15
Molecule      11811 -1486.96463554   OC1C(=O)NC11CC1
O      0.00519034     1.40112774    -0.17192780
C      0.01931637     0.00222269    -0.06922027
C      0.17463397    -0.56917009     1.37169677
O      0.98554188    -0.45043817     2.25192112
N     -1.02518067    -1.22700650     1.26272348
C     -1.37069515    -0.65652764    -0.03270938
C     -2.66876793    -0.04042724    -0.42558965
C     -2.16066040    -1.29900245    -1.12225035
H      0.75712432     1.73405038     0.33160791
H      0.70295405    -0.46276405    -0.79321024
H     -1.57761683    -1.72039071     1.94963586
H     -3.51219584    -0.14496784     0.24916672
H     -2.63008220     0.90337482    -0.95831414
H     -1.79598619    -1.21722695    -2.14104043
H     -2.66756408    -2.23340226    -0.90347923
      14
Molecule      11812 -1423.58806170   OC1C(=O)OC11CC1
O      0.03427048     1.30694942    -0.29262057
C      0.06382527    -0.07350468    -0.06058617
C      0.08861270    -0.55214262     1.41069295
O      0.79334125    -0.45013258     2.36166604
O     -1.11146231    -1.21288148     1.30717992
C     -1.30076461    -0.74209151    -0.05579680
C     -2.60601959    -0.22731635    -0.53444918
C     -2.03473951    -1.53702293    -1.07163872
H      0.90315324     1.66627068    -0.08191489
H      0.81203781    -0.59280660    -0.67582323
H     -3.44597146    -0.29326295     0.14784841
H     -2.59236834     0.65187700    -1.16887273
H     -1.64635523    -1.56415776    -2.08436256
H     -2.50168326    -2.45666745    -0.73695410
      18
Molecule      11813 -1786.52008578   CC1CC2(CC2)C1=O
C     -0.69595944     1.30920597     0.16127496
C      0.04495009    -0.00567479    -0.05683626
C      0.98195326    -0.14753385    -1.30826250
C      2.15754446    -0.47796095    -0.37237299
C      3.21122878    -1.56074697    -0.48257262
C      3.62435275    -0.12434490    -0.47146042
C      1.28737025    -0.25343803     0.82928531
O      1.48557628    -0.23645562     2.01343834
H     -0.01806453     2.16413028     0.06577273
H     -1.50166687     1.43441176    -0.56905092
H     -1.13380798     1.33992602     1.16344153
H     -0.64908862    -0.85012769     0.02961449
H      0.70127994    -0.93705935    -2.00892179
H      1.10494226     0.78861643    -1.86029805
H      3.39131838    -2.15747354     0.40545045
H      3.25687578    -2.10486761    -1.42023341
H      3.95939365     0.32434656    -1.40075922
H      4.08713124     0.27278982     0.42598874
      17
Molecule      11814 -1658.90034752   CC1CC2(CN2)C1=O
C      0.25603077     1.63518886    -0.06464358
C      0.04564228     0.12723350     0.00257288
C      0.50993458    -0.76426419    -1.19935045
C      1.29999717    -1.64932942    -0.21778960
C      1.30588945    -3.13766524    -0.12061590
N      2.53952241    -2.40321147    -0.40960408
C      1.01951121    -0.67059346     0.90396285
O      1.41028401    -0.53607081     2.02715230
H      1.28336338     1.87711992    -0.35654170
H     -0.42024653     2.09776425    -0.79036335
H      0.07219536     2.08907403     0.91359436
H     -0.98758677    -0.10147694     0.28983476
H     -0.28166068    -1.25718852    -1.76716790
H      1.15878670    -0.21780923    -1.89122677
H      1.27236564    -3.60453138     0.85979318
H      0.81178837    -3.68842541    -0.91761328
H      2.75166649    -2.44847021    -1.40443344
      16
Molecule      11815 -1595.35560114   CC1CC2(CO2)C1=O
C      0.25603726     1.62362082    -0.06719673
C      0.05682521     0.11393308    -0.00111761
C      0.51850376    -0.77430072    -1.20533944
C      1.27723360    -1.68146437    -0.22344136
C      1.30874119    -3.14969996    -0.10949846
O      2.46605826    -2.40061563    -0.47110246
C      1.04187647    -0.67518023     0.89637890
O      1.49054537    -0.50855381     1.99240769
H      1.27907293     1.87257908    -0.36734296
H     -0.42949212     2.08102550    -0.78708682
H      0.07656499     2.07503770     0.91296059
H     -0.97209572    -0.12343216     0.29491177
H     -0.26836331    -1.24705962    -1.79491420
H      1.20143684    -0.24350632    -1.87440667
H      1.33831440    -3.60987457     0.87674660
H      0.86416609    -3.74538060    -0.90575229
      17
Molecule      11816 -1660.65549150   CC1NC2(CC2)C1=O
C     -0.62667369     1.35680482    -0.05751860
C      0.08314543     0.01263340    -0.01691352
N      1.35805126    -0.06647642    -0.81298200
C      2.11682897    -0.50360755     0.37366455
C      3.15671605    -1.59211940     0.47486549
C      3.54462882    -0.15741596     0.70652873
C      0.91032694    -0.31905305     1.24484780
O      0.68836733    -0.37664968     2.42028052
H      0.07299008     2.16751250     0.16324739
H     -1.05749257     1.53837362    -1.04681821
H     -1.43341569     1.37832279     0.68191105
H     -0.61812920    -0.80261509    -0.24251038
H      1.31378335    -0.78364210    -1.53033193
H      3.09447710    -2.26412617     1.32447643
H      3.46791095    -2.05795848    -0.45503695
H      4.10635554     0.34993179    -0.07007038
H      3.74925342     0.16832571     1.72094407
      16
Molecule      11817 -1597.21616672   CC1OC2(CC2)C1=O
C     -0.49994254     1.41380485    -0.05853675
C      0.10527576     0.02420875    -0.03272933
O      1.35613086    -0.08311588    -0.77648164
C      2.08531902    -0.50945638     0.37545419
C      3.15442318    -1.56506467     0.35521408
C      3.50947788    -0.12996616     0.66099681
C      0.86601730    -0.40592392     1.23796251
O      0.60328111    -0.56722146     2.39299751
H      0.21470306     2.15856029     0.30243658
H     -0.79479289     1.68061891    -1.07753940
H     -1.38900451     1.44266546     0.57911509
H     -0.61212313    -0.73370662    -0.37417038
H      3.15682532    -2.29184865     1.16057430
H      3.41878006    -1.95053737    -0.62337394
H      4.01167491     0.43972902    -0.11314669
H      3.75822497     0.14551032     1.68036134
      17
Molecule      11818 -1676.39719404   CN1CC2(CC2)C1=O
C     -0.02607113     1.41401895    -0.08120377
N     -0.01922250    -0.02309859    -0.06506356
C     -1.09814369    -1.01928280    -0.05042222
C      0.01411268    -2.08339103    -0.04583019
C      0.13523633    -3.36847648     0.71951198
C      0.12727087    -3.38312304    -0.78725602
C      1.01105938    -0.93858353    -0.06220642
O      2.20989260    -0.81541032    -0.07024482
H      1.01452974     1.74774915    -0.09235370
H     -0.53185154     1.80776848    -0.97193149
H     -0.51919755     1.82806378     0.80742584
H     -1.72540165    -0.98262815     0.84847091
H     -1.73387696    -0.99960649    -0.94390026
H      1.07529954    -3.54903736     1.22992395
H     -0.74446953    -3.73270856     1.23960524
H     -0.75796441    -3.75726291    -1.29067671
H      1.06178019    -3.57371214    -1.30417476
      16
Molecule      11819 -1548.87095470   CN1CC2(CN2)C1=O
C     -0.03458400     1.41494014     0.10196548
N     -0.01066003    -0.02083870     0.03667966
C     -1.08114960    -1.02123138     0.05428447
C      0.04157698    -2.08002423     0.03713949
C      0.12391603    -3.38178758     0.73309431
N      0.14657507    -3.30592962    -0.73957592
C      1.03724923    -0.91872005     0.00737538
O      2.22996934    -0.77000319    -0.00575182
H      1.00174816     1.76132477     0.08769975
H     -0.56408784     1.85020726    -0.75450566
H     -0.51351244     1.77136642     1.02280487
H     -1.70432007    -0.99815449     0.95654958
H     -1.72251404    -1.00463535    -0.83621406
H      1.06376125    -3.68433076     1.18548150
H     -0.77057850    -3.74865053     1.23053657
H     -0.76312162    -3.55584019    -1.12111476
      15
Molecule      11820 -1485.82633336   CN1CC2(CO2)C1=O
C     -0.03337382     1.41519604     0.07165860
N     -0.01330862    -0.02179280     0.02580250
C     -1.09076761    -1.01832034     0.04910252
C      0.03098237    -2.07712011     0.06564603
C      0.13584015    -3.38581526     0.70781045
O      0.07203787    -3.24101091    -0.71921246
C      1.03548463    -0.91562596     0.00664287
O      2.22863949    -0.77225026    -0.02212525
H      1.00341963     1.76005897     0.05797118
H     -0.55858382     1.83820157    -0.79316010
H     -0.51734721     1.78299238     0.98503531
H     -1.72601607    -0.97410491     0.94126692
H     -1.71186659    -1.03354761    -0.85322822
H      1.09844230    -3.70926770     1.09888880
H     -0.74407258    -3.82851844     1.17161008
      16
Molecule      11821 -1597.09882245   OC1CC2(CC2)C1=O
O     -0.21806402     1.51122916    -0.11645548
C      0.00222332     0.13081365     0.02280065
C     -1.27731423    -0.74709425     0.18738547
C     -0.79004603    -1.63782315    -0.97193576
C     -0.64335423    -3.14691402    -1.03054171
C     -1.55814397    -2.45143914    -1.98630967
C      0.30532193    -0.66100549    -1.27176926
O      1.05493384    -0.47100163    -2.19113730
H      0.47320673     1.85307748    -0.69571873
H      0.74991213    -0.09239554     0.80124386
H     -1.39846439    -1.22737215     1.15982834
H     -2.17467833    -0.17405224    -0.05685360
H      0.29786155    -3.53648193    -1.40351616
H     -1.08071299    -3.70862771    -0.21172718
H     -2.62864192    -2.53939815    -1.83484217
H     -1.24474181    -2.35002979    -3.02004340
      15
Molecule      11822 -1469.47155407   OC1CC2(CN2)C1=O
O     -0.10834011     1.49422680    -0.01337343
C      0.02578967     0.09950116     0.03909454
C     -1.28606287    -0.73897869     0.15775488
C     -0.78699411    -1.63236534    -0.99648689
C     -0.65258379    -3.11868713    -1.00809728
N     -1.52422847    -2.43670802    -1.96681464
C      0.28404551    -0.61306374    -1.30855084
O      0.96365577    -0.32443951    -2.25180384
H      0.44824806     1.80424455    -0.73839986
H      0.76173446    -0.21131596     0.79691084
H     -1.47224606    -1.22015417     1.11890698
H     -2.14778244    -0.13101702    -0.13068363
H      0.23503307    -3.57200150    -1.44021144
H     -1.09260271    -3.65914225    -0.17327051
H     -2.49743098    -2.50625378    -1.67634915
      14
Molecule      11823 -1405.50198378   OC1CC2(CO2)C1=O
O      0.52787362     0.92409338     0.68514788
C     -0.04351740    -0.17922759     0.03705708
C     -1.58615361    -0.14554935    -0.19784850
C     -1.34659326    -0.55370540    -1.66348707
C     -1.94456490    -1.63933742    -2.45960801
O     -2.15897932    -0.26610537    -2.77722265
C      0.12632282    -0.21751093    -1.50054611
O      1.02754506     0.10943279    -2.21747368
H      1.30223676     1.18584480     0.17162685
H      0.26905888    -1.12985645     0.49581906
H     -2.19256003    -0.81491490     0.41237031
H     -1.96068452     0.87797697    -0.12270082
H     -1.32850931    -2.19303336    -3.16593791
H     -2.80441162    -2.16947548    -2.05243811
      20
Molecule      11824 -1896.06629631   CC1C(O)CC11CC1
C     -0.16190507     1.48610987    -0.00758750
C     -0.01008561    -0.03314422    -0.00789661
C      1.15091298    -0.56885202    -0.89777902
O      1.57075664     0.32962675    -1.89854930
C      2.03529879    -0.74628709     0.37111197
C      0.75282838    -0.61046148     1.20202229
C      0.61172022    -0.26272013     2.65243103
C      0.22681741    -1.64045493     2.15887167
H      0.78764401     1.98637860     0.20180382
H     -0.51514117     1.84216204    -0.97936973
H     -0.88331542     1.79745698     0.75514749
H     -0.97922871    -0.50184895    -0.20894037
H      0.88886941    -1.54519543    -1.32905049
H      2.32973309    -0.05402213    -2.34875908
H      2.60662918    -1.67448906     0.46485509
H      2.71064792     0.10664214     0.49572429
H      1.51594208    -0.16473164     3.24516287
H     -0.18459970     0.41466061     2.94483319
H     -0.82936791    -1.88956306     2.11679750
H      0.86996380    -2.47541592     2.42035613
      19
Molecule      11825 -1772.71989754   CC1C(O)CC11CN1
C     -0.59373660     1.26160170    -0.06908978
C      0.00593293    -0.13543051    -0.07514541
C      1.28943445    -0.40824235    -0.91989526
O      2.00001404     0.80144726    -1.10475764
C      1.84371707    -1.28638103     0.24231753
C      0.77975508    -0.66123491     1.14785774
C      0.96820002     0.02433551     2.44253883
N      0.25329621    -1.26979155     2.36269286
H      0.17457207     2.01349470     0.12128691
H     -1.06197831     1.49305142    -1.03138428
H     -1.36772334     1.34999734     0.70223732
H     -0.75518148    -0.87445926    -0.35689282
H      1.12874025    -0.91963078    -1.87793705
H      2.88199717     0.58107236    -1.42003024
H      1.67620628    -2.35618307     0.08511166
H      2.89175345    -1.11883349     0.50608298
H      1.93062384    -0.01770424     2.94638729
H      0.39569661     0.92781091     2.63688430
H     -0.75091958    -1.11352592     2.42580556
      18
Molecule      11826 -1710.77843785   CC1C(O)CC11CO1
C     -0.58525593     1.30278305    -0.08953704
C      0.00385036    -0.09722236    -0.04649458
C      1.27192911    -0.42619845    -0.89552553
O      2.00784787     0.76096651    -1.11920838
C      1.82053114    -1.27992562     0.28981538
C      0.79435682    -0.57578560     1.17954078
C      0.99777027     0.09110895     2.46474888
O      0.22512231    -1.11620236     2.35512791
H      0.18903468     2.05678400     0.06718132
H     -1.05762705     1.50188928    -1.05692096
H     -1.35136182     1.41947871     0.68448598
H     -0.76574781    -0.84629813    -0.26764571
H      1.09258781    -0.96409006    -1.83467135
H      2.86848080     0.51525812    -1.47251454
H      1.59553049    -2.34503974     0.17911562
H      2.87981853    -1.15394381     0.52919140
H      1.95159698    -0.01050607     2.98149301
H      0.42912559     0.98638974     2.71173609
      22
Molecule      11827 -2082.07453564   CC1CC2(CC2)C1C
C      0.75550587     1.48584844    -0.23691805
C     -0.01637985     0.19297230     0.00897248
C      0.37256043    -0.96414637    -0.96466345
C      1.18042109    -1.59992324     0.17244059
C      1.63202085    -3.01995376     0.31776495
C      2.64891713    -1.91747438     0.11748954
C      0.48377935    -0.69487911     1.20539020
C      1.28434850    -0.07856006     2.34337959
H      1.83204657     1.30278127    -0.32186385
H      0.42760449     1.95350409    -1.17193717
H      0.60186084     2.21112261     0.56942094
H     -1.08764719     0.41323340     0.04512689
H     -0.48627604    -1.57158630    -1.26849121
H      0.92704571    -0.67275545    -1.86261246
H      1.57088299    -3.48036110     1.29964671
H      1.44767208    -3.70464890    -0.50454106
H      3.14919666    -1.85052208    -0.84381884
H      3.27364771    -1.64356382     0.96182390
H     -0.37617784    -1.23012643     1.62784425
H      2.15871624     0.47014262     1.98108828
H      0.66946981     0.61688776     2.92553017
H      1.64173340    -0.85177386     3.03355668
      20
Molecule      11828 -1898.06365895   CC1CC2(CC2)C1O
C     -0.33760232     1.42532730     0.03654067
C     -0.02748579    -0.06750374    -0.01681098
C      1.20368728    -0.43794172    -0.90450852
C      2.03625033    -0.60236583     0.37367759
C      3.31808415    -1.34012478     0.59830064
C      3.28013756     0.16550744     0.72958084
C      0.75946200    -0.60938554     1.22749984
O      0.73286915     0.10154123     2.44035522
H      0.57009001     2.02307505     0.18564953
H     -0.79074660     1.76048648    -0.90193152
H     -1.03231337     1.65652927     0.85035433
H     -0.94170367    -0.62436831    -0.24123872
H      1.07025045    -1.37566360    -1.45235242
H      1.53330618     0.33209080    -1.60878534
H      3.41752926    -1.92489624     1.50771834
H      3.82127183    -1.76470756    -0.26483362
H      3.75496874     0.76400587    -0.04158168
H      3.35014271     0.58068795     1.73087529
H      0.44624609    -1.62673292     1.48372688
H      1.04344522     0.99629017     2.26480708
      19
Molecule      11829 -1771.37514474   CC1CC2(CN2)C1O
C     -0.83586464     1.11627171    -0.05606987
C      0.15457604    -0.03444365     0.01241334
C      1.50037112     0.08822794    -0.76856924
C      2.18703956    -0.53553564     0.44936885
C      3.00411408    -1.76978145     0.44659175
N      3.57468119    -0.47649268     0.87347554
C      0.97899436    -0.22811623     1.33626140
O      1.20943906     0.97013953     2.05151427
H     -0.36567170     2.05131991     0.26312116
H     -1.20496269     1.25587602    -1.07762383
H     -1.70764860     0.93661093     0.58473426
H     -0.33654227    -0.97948905    -0.24261808
H      1.58282457    -0.43419911    -1.72538782
H      1.78719292     1.13629416    -0.90664277
H      2.89922303    -2.50353103     1.24213500
H      3.29244266    -2.18358486    -0.51724162
H      4.14946879    -0.07893007     0.13401246
H      0.64233582    -1.03090408     2.00661055
H      0.39254245     1.20545624     2.50340413
      20
Molecule      11830 -1897.11109958   CC1CC2(CO2)C1C
C     -0.75473252     1.19464930    -0.07812263
C      0.16073532    -0.01900898    -0.01303870
C      1.54330303     0.05133377    -0.73426613
C      2.13656743    -0.67837154     0.46879246
C      3.01075951    -1.85095338     0.49655764
O      3.47533994    -0.55881063     0.91713586
C      0.89850362    -0.38272222     1.32906488
C      1.11181522     0.75439917     2.32647902
H     -0.24685982     2.10606485     0.25250606
H     -1.09780359     1.36346252    -1.10488330
H     -1.64315248     1.06089427     0.54897847
H     -0.38536331    -0.90138254    -0.36260297
H      1.63445129    -0.41987595    -1.71602464
H      1.91936308     1.07781614    -0.80121539
H      2.90556594    -2.58964602     1.29099095
H      3.45019288    -2.22442894    -0.42815999
H      0.48167663    -1.25130580     1.84944518
H      1.54458164     1.64015350     1.85104523
H      0.16941095     1.04927663     2.79859132
H      1.80463224     0.43959606     3.11240263
      18
Molecule      11831 -1712.58692014   CC1CC2(CO2)C1O
C     -0.26120707     1.46750025     0.04098640
C     -0.06553025    -0.04215809    -0.04034673
C      1.14303600    -0.48941430    -0.93140006
C      1.95014129    -0.68448237     0.34957955
C      3.30022649    -1.14235496     0.65891924
O      2.96378926     0.25880379     0.71553249
C      0.67830018    -0.65937340     1.20470598
O      0.75882938     0.05114821     2.40520683
H      0.68650480     1.98587533     0.22143085
H     -0.67840726     1.85526776    -0.89403095
H     -0.94149471     1.72778449     0.85693744
H     -1.01229518    -0.53488888    -0.27708062
H      0.96731135    -1.42619932    -1.46731690
H      1.54198828     0.25348615    -1.62623258
H      3.50481145    -1.60728188     1.62229295
H      3.98194289    -1.41490029    -0.14521469
H      0.30302865    -1.66520349     1.42491144
H      1.52908393     0.63049541     2.31921098
      19
Molecule      11832 -1766.76044011   CC1N(C)CC11CO1
C     -0.22762582     1.54650084     0.10356680
C      0.01487580     0.03934487     0.03364297
N      1.14392717    -0.44154077    -0.81367875
C      1.68135857     0.35994090    -1.88771221
C      1.99255525    -0.74823607     0.35217356
C      0.76092818    -0.55708323     1.23676983
C      0.62149489    -0.33362459     2.67240926
O      0.22716207    -1.57296106     2.06132928
H      0.67000687     2.09211560     0.41155375
H     -0.55128630     1.94173384    -0.86463710
H     -1.01915209     1.76249607     0.82863927
H     -0.92432293    -0.47777063    -0.20169213
H      2.09786804     1.33333188    -1.56832485
H      2.48464903    -0.19559863    -2.38412207
H      0.90516306     0.55221532    -2.63588327
H      2.43547822    -1.75080645     0.34917453
H      2.78638737    -0.00720408     0.54676684
H      1.49830000    -0.38859174     3.31708747
H     -0.19516348     0.27799845     3.05435477
      20
Molecule      11833 -1897.32508031   CC1OC2(CC2)C1C
C      0.27635408     1.50995878    -0.22403137
C     -0.01132731     0.05304277     0.07957549
O      0.65207125    -0.84014814    -0.85513618
C      1.27220375    -1.55448073     0.21224170
C      1.42708727    -3.03848814     0.17387195
C      2.64507641    -2.12609828     0.07501310
C      0.67515909    -0.64972697     1.29093177
C      1.64318577     0.14228665     2.15998409
H      1.34912114     1.71886919    -0.21551057
H     -0.10903144     1.76098191    -1.21729511
H     -0.21553528     2.16318833     0.50505608
H     -1.09552677    -0.12155390     0.05651553
H      1.27482635    -3.60450884     1.08784176
H      1.10913775    -3.54331922    -0.73220256
H      3.12090761    -2.03334463    -0.89555717
H      3.32360958    -2.07074046     0.92042821
H     -0.04921002    -1.16965089     1.92491899
H      2.41146582     0.64196588     1.56368422
H      1.11771963     0.90287179     2.74709551
H      2.15415905    -0.52134499     2.86602069
      18
Molecule      11834 -1711.95501811   CC1OC2(CC2)C1O
C     -0.46160676     1.38696577    -0.01637956
C      0.06786069    -0.03224763     0.00094093
O      1.29127642    -0.18572749    -0.77426862
C      2.02565251    -0.57646241     0.38374259
C      3.16534330    -1.53260764     0.33153896
C      3.40387949    -0.06774128     0.67646009
C      0.79865307    -0.52268209     1.28913817
O      0.84103203     0.30820337     2.41880603
H      0.28923000     2.10180939     0.33430708
H     -0.73992964     1.66949014    -1.03587602
H     -1.34621086     1.47326222     0.62241688
H     -0.69606529    -0.73111716    -0.36144910
H      3.25897977    -2.27438404     1.11833296
H      3.47937011    -1.86713757    -0.65145016
H      3.87402224     0.55283012    -0.07882593
H      3.65099196     0.18622842     1.70281122
H      0.45026736    -1.49485196     1.64498053
H      1.29350810     1.12269982     2.17383268
      18
Molecule      11835 -1712.36038922   OC1CC2(CC2)C1O
O     -0.02534327     1.35008230    -0.19461549
C      0.02342993    -0.06429266    -0.03235629
C      0.22446644    -0.53048563     1.43351531
C     -1.30209568    -0.65707953     1.55035572
C     -2.15475247    -1.34822587     2.56295262
C     -2.19363437     0.16005846     2.44238877
C     -1.42346913    -0.65616953     0.01041833
O     -2.41966285     0.10490615    -0.60526998
H     -0.23627562     1.74352054     0.65903801
H      0.70687359    -0.44051858    -0.79623941
H      0.74330360    -1.49253361     1.49139737
H      0.73582880     0.17785894     2.09398138
H     -3.01352195    -1.90895499     2.20684654
H     -1.67260707    -1.77598834     3.43655451
H     -1.74288216     0.74614809     3.23798131
H     -3.06737279     0.60838827     1.98027211
H     -1.46611594    -1.67611480    -0.38948816
H     -2.03614148     0.98972443    -0.70101755
      17
Molecule      11836 -1591.83401800   OC1CC2(CN2)C1O
O      0.11363878     1.33166857    -0.10810741
C      0.09941917    -0.06697277     0.00815062
C      0.24447033    -0.53691546     1.48787253
C     -1.27495242    -0.71668073     1.53463584
C     -2.18119569    -1.33609693     2.51886280
N     -2.20853056     0.12539171     2.28482978
C     -1.37686719    -0.61101089     0.00536543
O     -2.33895125     0.29963921    -0.45805643
H     -0.74092270     1.56057174    -0.50665956
H      0.78831188    -0.53144558    -0.70788508
H      0.78996176    -1.47968546     1.59102019
H      0.67502539     0.20990327     2.15954542
H     -3.07087849    -1.86697836     2.19061249
H     -1.75454257    -1.69760724     3.45131591
H     -1.73389806     0.62743793     3.03034266
H     -1.48443780    -1.57119304    -0.51034693
H     -2.74858257     0.65526403     0.35147701
      16
Molecule      11837 -1527.10076869   OC1CC2(CO2)C1O
O      0.13455592     1.32794545    -0.15380149
C      0.10743837    -0.06554460    -0.00041493
C      0.25117774    -0.50602509     1.49079314
C     -1.26065908    -0.72434517     1.53023301
C     -2.19146929    -1.29936431     2.49687392
O     -2.12472962     0.12561855     2.28569428
C     -1.37027785    -0.60908011     0.00306212
O     -2.34118397     0.29979153    -0.45018204
H     -0.71756606     1.56160405    -0.55248502
H      0.79127788    -0.55475830    -0.70467602
H      0.82463410    -1.42732744     1.62590702
H      0.62979180     0.27137698     2.15627045
H     -3.10633563    -1.77778904     2.15035118
H     -1.82974500    -1.63145694     3.46846335
H     -1.48232083    -1.56605266    -0.51719213
H     -2.73367378     0.67978608     0.35179947
      18
Molecule      11838 -1799.23217260   C#CC1CC2(CC2)C1
C     -0.81805591    -0.88991055    -0.95989141
C     -0.38223824     0.10676711    -0.44593816
C      0.15703190     1.28999018     0.18956589
C      0.06929022     1.40929478     1.75108139
C      1.50723063     1.94046918     1.73973916
C      1.94108388     3.28171313     2.25769688
C      2.49235548     2.00810129     2.86320818
C      1.71440817     1.43487226     0.30745076
H     -1.20606471    -1.76533303    -1.41828657
H     -0.26375993     2.18767307    -0.27402294
H     -0.71327359     2.06254212     2.14510980
H     -0.01555058     0.42512612     2.22049870
H      2.60282934     3.88131837     1.64011974
H      1.23256894     3.85989838     2.84297415
H      2.15644862     1.72782163     3.85679349
H      3.52577401     1.74903698     2.65452601
H      2.20807622     0.45969509     0.26924124
H      2.19510090     2.10776413    -0.40707120
      16
Molecule      11839 -1609.89436803   C#CC1CC2(CC2)O1
C     -0.58190500    -1.14575515    -0.64360631
C     -0.23407470    -0.04424516    -0.31140357
C      0.16557862     1.29161575     0.09402971
C     -0.11000155     1.70611978     1.56778125
C      1.40083446     1.87865791     1.63922166
C      2.21658787     2.98204869     2.22491410
C      2.36608514     1.54810082     2.72454746
O      1.59949655     1.43259064     0.29343669
H     -0.88283813    -2.12011225    -0.94041374
H     -0.18791086     2.02627189    -0.63992256
H     -0.70549837     2.61245323     1.68760199
H     -0.51781964     0.90592512     2.18638759
H      3.01833279     3.38078451     1.61253566
H      1.72725322     3.70939012     2.86515996
H      1.97860131     1.29361899     3.70601851
H      3.26420166     1.01229897     2.43658209
      16
Molecule      11840 -1613.62051925   C#CC1CC2(CO2)C1
C     -0.65294958    -0.99846873    -0.76176427
C     -0.27830480     0.05764429    -0.32500474
C      0.18625277     1.31641725     0.21644464
C      0.07422961     1.54668254     1.76576994
C      1.47358356     2.15937423     1.70714692
C      1.93676140     3.43850156     2.24707464
O      2.39621437     2.18252953     2.77340313
C      1.73476250     1.55194921     0.32880005
H     -0.98654597    -1.92833838    -1.15072241
H     -0.27930958     2.14979147    -0.31849229
H     -0.75114508     2.16704478     2.12036481
H      0.07675745     0.59803108     2.30836610
H      2.68474141     4.01776446     1.70678631
H      1.29256915     4.01334723     2.91152934
H      2.27480779     0.60500142     0.40624608
H      2.20195316     2.17640878    -0.43514584
      17
Molecule      11841 -1717.54487246   N#CC1CC2(CC2)C1
N     -0.96829963    -0.58814833    -1.12192692
C     -0.50253353     0.32160042    -0.58050164
C      0.09572780     1.44733476     0.11447545
C      0.00264947     1.47901652     1.67805602
C      1.47357885     1.91310699     1.70073919
C      1.99491563     3.18372125     2.30839107
C      2.45420263     1.83795760     2.82709564
C      1.65695394     1.48873105     0.23825723
H     -0.28487794     2.37655976    -0.31659254
H     -0.73874010     2.16154131     2.09923515
H     -0.15388162     0.47944523     2.09245939
H      2.69879526     3.77610920     1.73215364
H      1.32306304     3.76807380     2.92932908
H      2.09302033     1.51395352     3.79803846
H      3.46789041     1.52205040     2.60170169
H      2.09569715     0.49267865     0.13456580
H      2.17178717     2.17866940    -0.43392265
      16
Molecule      11842 -1590.93605195   N#CC1CC2(CC2)N1
N     -0.24487164    -1.17537285    -0.32898663
C     -0.12881308    -0.03750115    -0.15706719
C      0.05364975     1.39953949     0.04764658
C     -0.15057557     1.86662186     1.52537300
C      1.37300400     1.99984273     1.57989635
C      2.22129463     2.90797851     2.40458582
C      2.30423040     1.39921934     2.58758352
N      1.47276416     1.84860650     0.11799038
H     -0.52807927     1.93714577    -0.70721700
H     -0.68705670     2.81515133     1.58897983
H     -0.60633580     1.13705392     2.19440715
H      3.05030301     3.40260223     1.90909958
H      1.74553354     3.49672368     3.18253043
H      1.88442117     0.95974510     3.48701251
H      3.19389986     0.89615424     2.22068748
H      2.14335083     1.15571765    -0.20074506
      15
Molecule      11843 -1526.22602049   N#CC1CC2(CC2)O1
N     -0.61391533    -1.03278412    -0.65124993
C     -0.28250623     0.02968814    -0.34056225
C      0.11469597     1.38178942     0.06084111
C     -0.14397382     1.76141734     1.54466312
C      1.37451492     1.87778079     1.61149035
C      2.24378593     2.90000303     2.25695450
C      2.33681421     1.43008823     2.65531015
O      1.53943570     1.51622798     0.22918104
H     -0.27165056     2.09719050    -0.67357074
H     -0.70039336     2.68983492     1.67860828
H     -0.58589823     0.96980296     2.15007733
H      3.05356309     3.30562695     1.66003710
H      1.79274505     3.60215537     2.95086142
H      1.94892866     1.12446435     3.62166099
H      3.20571863     0.87651104     2.31650689
      16
Molecule      11844 -1593.84142079   N#CC1CC2(CN2)C1
N     -0.89025722    -0.66547511    -1.03074006
C     -0.45096555     0.27592397    -0.52260432
C      0.11066299     1.44413691     0.13088675
C      0.01731175     1.52056855     1.69352032
C      1.46799413     2.01694776     1.68993236
C      1.97082863     3.25539815     2.32386782
N      2.46216995     1.92426212     2.74217650
C      1.67055040     1.54241148     0.24808151
H     -0.30405646     2.34519234    -0.32730015
H     -0.75464932     2.17356046     2.10587432
H     -0.07912629     0.52357471     2.13293217
H      2.70770850     3.87158558     1.81514799
H      1.30188063     3.80017415     2.98598978
H      2.03080767     1.64565321     3.62067656
H      2.14470935     0.55903241     0.20522774
H      2.16763559     2.21635525    -0.45147333
      15
Molecule      11845 -1531.28437432   N#CC1CC2(CO2)C1
N     -0.81785908    -0.73416393    -0.94100308
C     -0.40840208     0.23636027    -0.46400695
C      0.11626749     1.44394470     0.14682213
C      0.01938036     1.57422380     1.70660952
C      1.45278386     2.11001938     1.67890030
C      1.99355592     3.31563457     2.30809375
O      2.37711834     1.99638893     2.73278604
C      1.67390045     1.58861059     0.25702422
H     -0.32302531     2.31457178    -0.34593533
H     -0.77044598     2.21638739     2.09938991
H     -0.03200730     0.59539099     2.18945412
H      2.77305539     3.88700722     1.80597625
H      1.38775203     3.87495878     3.01968783
H      2.16891734     0.61452910     0.26114711
H      2.16073381     2.24187522    -0.46872651
      18
Molecule      11846 -1774.13242135   O=CC1CC2(CC2)C1
O      1.12657741    -0.31818921    -0.31295739
C      0.53241753     0.70468635    -0.08682221
C      1.15518836     2.06177796     0.06528570
C      0.53136354     3.21074371    -0.79763929
C      0.51534480     4.09196061     0.45648372
C      1.20484892     5.41760017     0.59642631
C     -0.29913498     5.31555701     0.73696788
C      0.75506177     2.86788279     1.34742430
H     -0.57963848     0.70758594     0.03012600
H      2.23582544     1.98057800    -0.06043414
H      1.12643092     3.54589341    -1.65048233
H     -0.47539939     2.95732313    -1.14990919
H      1.79047298     5.59854891     1.49246664
H      1.60367699     5.88478222    -0.29870672
H     -0.91522584     5.71497668    -0.06271139
H     -0.72849311     5.42886583     1.72762673
H     -0.16785181     2.48591435     1.79933792
H      1.52000153     2.94262124     2.12399126
      16
Molecule      11847 -1585.73399845   O=CC1CC2(CC2)O1
O     -0.42634419     1.22997804    -1.44513453
C      0.10769977     0.88501210    -0.42389121
C      1.41873727     1.45164284     0.07852456
C      1.27759649     2.51287281     1.20733748
C      2.05212234     1.49608206     2.03747875
C      3.20204064     1.68584308     2.96656750
C      1.89304517     1.07514079     3.45774583
O      2.09747433     0.54205587     0.96850716
H     -0.33726188     0.12640580     0.25991732
H      2.04132009     1.75598754    -0.76919648
H      1.77860692     3.46117515     1.00971753
H      0.25339230     2.70219366     1.53752804
H      4.04789156     1.01766488     2.84566260
H      3.45729001     2.69324720     3.27978258
H      1.25292774     1.66392185     4.10705985
H      1.88619104     0.00871645     3.65621990
      17
Molecule      11848 -1650.92344715   O=CC1CC2(CN2)C1
O      1.04585246    -0.29945507    -0.25144470
C      0.48350027     0.74409259    -0.04129215
C      1.14879282     2.08452736     0.07947141
C      0.53939970     3.24032656    -0.78471324
C      0.61013081     4.13557510     0.45622037
C      1.27335138     5.45363590     0.54796570
N     -0.18100803     5.30918622     0.78288604
C      0.80001667     2.91669928     1.36098946
H     -0.62649601     0.78350019     0.08590063
H      2.22359895     1.97228541    -0.06937904
H      1.09838519     3.53734090    -1.67503210
H     -0.49596471     3.02029440    -1.07235082
H      1.85146999     5.71698508     1.43002696
H      1.61215526     5.92194950    -0.37330752
H     -0.70309279     5.62564047    -0.03135034
H     -0.14572207     2.59812286     1.81290232
H      1.56689775     2.96307952     2.13635371
      16
Molecule      11849 -1588.79687217   O=CC1CC2(CO2)C1
O      0.95440413    -0.26654523    -0.28147796
C      0.42941667     0.79303109    -0.05743514
C      1.14366669     2.10788123     0.07239653
C      0.58277128     3.28750737    -0.79424080
C      0.69646524     4.17185559     0.44742695
C      1.33451888     5.48081397     0.58471508
O     -0.08778927     5.31161421     0.71314692
C      0.81727232     2.94779564     1.35508155
H     -0.67754846     0.87101558     0.07563812
H      2.21458961     1.95580239    -0.06845565
H      1.14666337     3.56188511    -1.68754179
H     -0.46568040     3.12500018    -1.06755844
H      1.85750013     5.73640531     1.50543979
H      1.66023491     6.02220209    -0.30262822
H     -0.15498127     2.67492373     1.78007492
H      1.56535907     2.95537027     2.14978480
      17
Molecule      11850 -1665.60842374   O=CN1CC2(CC2)C1
O      0.06419974     0.00844472     0.60249977
C      0.07923132     1.20968569     0.42278239
N      1.15405090     1.90605158    -0.00122857
C      2.47640271     1.43572272    -0.42141219
C      2.78372075     2.88832462    -0.82774488
C      4.06128911     3.64239477    -0.63643782
C      3.53640425     3.36467139    -2.02919816
C      1.37146178     3.30763806    -0.37804887
H     -0.79786893     1.86790065     0.59572877
H      3.07855951     1.02674561     0.39761779
H      2.44025574     0.70452268    -1.23687270
H      4.00383642     4.65937092    -0.26154328
H      4.93240288     3.09084627    -0.29751523
H      4.05220266     2.62516805    -2.63332640
H      3.12439684     4.19400719    -2.59533859
H      0.70973603     3.66544348    -1.17652934
H      1.33228741     4.00984374     0.46365924
      16
Molecule      11851 -1541.49018832   O=CN1CC2(CN2)C1
O      0.06994835     0.00837894     0.51998027
C      0.08257906     1.21406833     0.37589967
N      1.17413665     1.92789197     0.02551503
C      2.49819129     1.45450370    -0.38384571
C      2.81790007     2.91326209    -0.76090178
C      4.09333862     3.63875522    -0.61786209
N      3.49390432     3.39655260    -1.94953510
C      1.38973285     3.32843359    -0.36476763
H     -0.80542536     1.86141043     0.52843133
H      3.08878181     1.01823601     0.42875380
H      2.46652604     0.74745887    -1.22195534
H      4.10063631     4.67955091    -0.30526048
H      4.97249060     3.06975584    -0.32499666
H      3.97390200     2.63512412    -2.42401816
H      0.77467938     3.66535824    -1.20666732
H      1.31028378     4.04508441     0.46016906
      15
Molecule      11852 -1478.38030600   O=CN1CC2(CO2)C1
O      0.17808814     0.07423730     0.75320768
C      0.13583600     1.24676620     0.44336089
N      1.12474188     1.89937535    -0.20824293
C      2.49062733     1.44665944    -0.49734808
C      2.84327778     2.92381537    -0.73867507
C      4.08542514     3.65798998    -0.52274177
O      3.57872423     3.38721761    -1.84278720
C      1.38279911     3.32466381    -0.45874286
H     -0.72881788     1.90869550     0.65554840
H      2.97992980     0.95366164     0.34868438
H      2.57194810     0.81222993    -1.38607938
H      4.05242486     4.70272989    -0.21723301
H      4.99239205     3.11930807    -0.25293172
H      0.86215079     3.73192995    -1.33268761
H      1.22003285     3.97861610     0.40517690
      17
Molecule      11853 -1657.76141783   CN=C1CC2(CC2)O1
C     -0.24005469     1.45704799     0.24213463
N     -0.29967486     0.00232651     0.27961754
C      0.61066088    -0.62988505     0.85503901
C      0.91185854    -2.09297225     1.10844237
C      2.14274203    -1.53505796     1.81525619
C      2.78860208    -1.88259579     3.10844062
C      3.57073507    -1.94833959     1.79828488
O      1.75187451    -0.17547550     1.51372137
H      0.63739674     1.88364068     0.74209216
H     -0.24518854     1.78815195    -0.80223567
H     -1.14345510     1.86400372     0.70974818
H      0.18634650    -2.60662160     1.74243046
H      1.10125055    -2.68369985     0.20993858
H      3.01855067    -1.06556775     3.78344620
H      2.50669725    -2.81057701     3.59499356
H      3.82327282    -2.92124519     1.38958871
H      4.30916916    -1.17405475     1.62153158
      22
Molecule      11854 -2081.81098167   CCC1CC2(CC2)C1
C      0.08404269     1.49231444    -0.16880623
C      0.02127970    -0.02112967     0.06012528
C     -1.40014515    -0.56779339     0.07673348
C     -2.20938476    -0.58068082    -1.25945505
C     -2.67296216    -2.00067806    -0.91013632
C     -4.10281301    -2.43683840    -0.76856338
C     -3.20869408    -3.06551129    -1.81629531
C     -1.59912362    -2.11110233     0.17982393
H      1.11776702     1.85139287    -0.18833910
H     -0.38200510     1.76837472    -1.12098623
H     -0.44202821     2.03431990     0.62511915
H      0.59232277    -0.53648854    -0.72446404
H      0.51477223    -0.27073550     1.00919007
H     -1.98013779    -0.06250455     0.85757431
H     -2.98368054     0.18111912    -1.38740170
H     -1.55009961    -0.55749288    -2.13567901
H     -4.37442077    -3.03545858     0.09568395
H     -4.88247791    -1.75915772    -1.10327658
H     -3.38587717    -2.81248878    -2.85725648
H     -2.87820985    -4.08770571    -1.65851508
H     -0.71185446    -2.65994844    -0.15753565
H     -1.90783816    -2.51158577     1.14984463
      20
Molecule      11855 -1896.92347425   CCC1CC2(CC2)O1
C     -0.37255397     1.39624792    -0.13966061
C     -0.05852256    -0.10020620    -0.06052846
C      0.97027195    -0.53196091    -1.09007568
C      1.16555319    -2.04645890    -1.33622703
C      0.71738668    -1.71832344    -2.75451867
C      1.28420697    -2.15568621    -4.06486916
C     -0.16372967    -2.46567256    -3.69739447
O      0.50062281    -0.33885160    -2.45507426
H      0.51895238     1.99993926     0.06380980
H     -0.73236137     1.65560134    -1.13931898
H     -1.14101514     1.67957565     0.58560499
H      0.32283150    -0.36035770     0.93626492
H     -0.97393188    -0.68493035    -0.21447558
H      1.91163962     0.01485712    -0.93942853
H      2.18614936    -2.41981797    -1.23323410
H      0.48356745    -2.68675001    -0.77066860
H      1.45278612    -1.38565478    -4.81012216
H      2.00403143    -2.96813368    -4.07741590
H     -0.43404130    -3.48964411    -3.45882662
H     -0.93676111    -1.89741208    -4.20381818
      20
Molecule      11856 -1896.77475450   CCC1CC2(CO2)C1
C      0.10946616     1.46110317     0.21313244
C     -0.03806129    -0.04518073    -0.02297779
C      0.65310868    -0.52470421    -1.29275589
C      2.21652970    -0.51146475    -1.33809505
C      2.14334324    -1.88750076    -2.00006714
C      2.80885957    -2.35401512    -3.21708853
O      3.14111810    -2.88662990    -1.92525037
C      0.68270231    -2.05888715    -1.58271047
H      1.16342680     1.74849724     0.29381475
H     -0.32743548     2.03548146    -0.61143904
H     -0.39086378     1.77050146     1.13589705
H      0.37175517    -0.59533575     0.83493463
H     -1.10321675    -0.30770566    -0.07268658
H      0.25150583     0.01285985    -2.15909948
H      2.71367511     0.29350391    -1.88446339
H      2.65078038    -0.58027403    -0.33444210
H      2.29639059    -3.04389197    -3.88720591
H      3.58273512    -1.74370626    -3.68209508
H      0.60140918    -2.64610965    -0.66151517
H     -0.01805044    -2.45754729    -2.32027845
      19
Molecule      11857 -1766.93614276   CCN1CC2(CO2)C1
C     -0.02869140     1.53708812     0.08353370
C     -0.07519718     0.01319387     0.00183123
N      0.57526507    -0.48027107    -1.19599877
C     -0.09243799    -0.25752729    -2.50214792
C      0.24010903    -1.70451086    -2.86641560
C     -0.26602397    -2.59285464    -3.90637684
O      1.06803516    -2.06059126    -3.95521392
C      0.62164092    -1.94598165    -1.40597439
H      1.00610299     1.89078199     0.06825742
H     -0.55444093     1.99444150    -0.76149321
H     -0.50727302     1.88960826     1.00221034
H      0.44547237    -0.41912901     0.86511560
H     -1.12883132    -0.33074079     0.06357224
H     -1.17709437    -0.07481345    -2.42257838
H      0.35955002     0.51837024    -3.12839277
H     -0.33448278    -3.66425868    -3.72023816
H     -0.94946916    -2.20962473    -4.66353245
H      1.59924603    -2.40567984    -1.22559424
H     -0.15040511    -2.50143082    -0.84867864
      20
Molecule      11858 -1889.97255186   COC1CC2(CC2)C1
C      0.35237070     1.64278303    -0.52847428
O     -0.32762889     0.40934906    -0.48257952
C      0.44362725    -0.66462930    -0.94743480
C      1.57190876    -1.23197481    -0.02755814
C      1.02923871    -2.63132678    -0.34994659
C      1.80773239    -3.73290192    -1.00982876
C      1.24431859    -3.91781825     0.38337469
C     -0.27877610    -2.02798588    -0.88026031
H      1.24833772     1.64435774     0.11065578
H      0.66250212     1.89831449    -1.55438293
H     -0.33722323     2.40969417    -0.16737901
H      0.82895504    -0.45259449    -1.95687464
H      2.61018550    -1.01512170    -0.29264938
H      1.39413059    -0.94637210     1.01492434
H      1.33933362    -4.27513960    -1.82556520
H      2.88186606    -3.61303915    -1.11376147
H      1.93823392    -3.92211353     1.21825501
H      0.39693866    -4.58505673     0.50731636
H     -1.06397179    -1.99640915    -0.11819016
H     -0.69279855    -2.42685373    -1.80972159
      19
Molecule      11859 -1766.53704674   COC1CC2(CN2)C1
C      0.32021755     1.59627970    -0.44322291
O     -0.32951846     0.34537919    -0.43323857
C      0.45030702    -0.68752459    -0.96859493
C      1.61439974    -1.26615936    -0.09731107
C      1.08500891    -2.65951986    -0.45805462
C      1.86586588    -3.76438418    -1.05482691
N      1.23212113    -3.90858374     0.27521894
C     -0.24278832    -2.06841666    -0.94003194
H      1.23553581     1.59062790     0.16791496
H      0.59166730     1.90512563    -1.46524250
H     -0.37558171     2.32826816    -0.02633968
H      0.80616430    -0.42053760    -1.97537534
H      2.64395958    -1.02022524    -0.36969710
H      1.44534125    -1.02666339     0.95849416
H      1.43058433    -4.38532658    -1.83396441
H      2.94694512    -3.65833537    -1.11135800
H      1.93212819    -3.80497777     1.00669555
H     -1.00305975    -2.09208494    -0.15400292
H     -0.66947973    -2.44374248    -1.87232637
      18
Molecule      11860 -1704.37282119   COC1CC2(CO2)C1
C      0.30891005     1.55438086    -0.36152564
O     -0.32410191     0.29461727    -0.39367662
C      0.46170329    -0.70388542    -0.98155951
C      1.65341371    -1.29168151    -0.15363802
C      1.13063448    -2.67685802    -0.54003775
C      1.86718502    -3.81291910    -1.09483965
O      1.29924621    -3.85348233     0.22381638
C     -0.21383274    -2.09578950    -0.98123873
H      1.23195893     1.53617375     0.23717871
H      0.56189505     1.90758461    -1.37374102
H     -0.39144314     2.25854090     0.09359722
H      0.78733544    -0.39790789    -1.98733692
H      2.67395144    -1.02757968    -0.43896255
H      1.50562511    -1.09967805     0.91369890
H      1.39075555    -4.46434144    -1.82696968
H      2.95595063    -3.78925946    -1.13227352
H     -0.95180862    -2.14912582    -0.17556707
H     -0.65931471    -2.45381702    -1.91132054
      20
Molecule      11861 -1892.61938680   OCC1CC2(CC2)C1
O     -0.00713439     1.36325737    -0.26695929
C      0.01876125    -0.02775128     0.02145135
C     -1.41037197    -0.52364439     0.06677364
C     -2.20717830    -0.56274438    -1.27196132
C     -2.66872241    -1.97940791    -0.90346394
C     -4.09583442    -2.43416373    -0.80011768
C     -3.15842308    -3.07254576    -1.80255056
C     -1.62808366    -2.05889655     0.22294885
H      0.90015158     1.67500347    -0.33197252
H      0.57472695    -0.58467270    -0.75191697
H      0.51335589    -0.22788152     0.98699662
H     -1.95708894     0.03633741     0.83095282
H     -2.98284363     0.19507300    -1.40685199
H     -1.54502312    -0.54048939    -2.14474547
H     -4.38770978    -3.01717581     0.06817576
H     -4.87247945    -1.77448395    -1.17505208
H     -3.30270627    -2.84452960    -2.85427953
H     -2.81928313    -4.08608239    -1.61068533
H     -0.73938592    -2.63550714    -0.06060138
H     -1.97379028    -2.41275482     1.19821385
      18
Molecule      11862 -1708.91661726   OCC1CC2(CC2)O1
O      0.05515564     1.16561236     0.60757379
C      0.03005016    -0.17482531     0.16222030
C     -1.35643490    -0.54501083    -0.33447227
C     -1.71407454    -2.04466886    -0.41342255
C     -2.67717250    -1.71947285     0.72283750
C     -4.07659023    -2.17279972     0.96453925
C     -2.97748342    -2.46073187     1.98223449
O     -2.32909850    -0.32957173     0.73024037
H     -0.68083907     1.24750059     1.22716503
H      0.76142689    -0.26293862    -0.64951753
H      0.32648154    -0.87353900     0.96233521
H     -1.61960545     0.05496107    -1.21291783
H     -2.18335218    -2.36418745    -1.34536812
H     -0.89909353    -2.72795518    -0.16141778
H     -4.80382990    -1.41000134     1.22124586
H     -4.46689559    -2.99401565     0.37181308
H     -2.61567486    -3.47877637     2.08646341
H     -2.98978863    -1.88568536     2.90202366
      19
Molecule      11863 -1769.61435317   OCC1CC2(CN2)C1
O     -0.01553321     1.35295120    -0.26369200
C      0.01875111    -0.03990507     0.01378790
C     -1.40871460    -0.53797706     0.07977920
C     -2.23144047    -0.55066120    -1.24493595
C     -2.70552633    -1.95955511    -0.87001563
C     -4.10604244    -2.43057690    -0.81514768
N     -3.13146848    -3.04204837    -1.74684029
C     -1.62664682    -2.07584465     0.21154369
H      0.88979119     1.66994805    -0.33129639
H      0.56213416    -0.59017829    -0.77298763
H      0.52937046    -0.24662009     0.96913363
H     -1.94288854     0.00900611     0.86185038
H     -2.99102047     0.22372410    -1.37485286
H     -1.57734752    -0.55147774    -2.12468111
H     -4.43485244    -3.08366279    -0.01038850
H     -4.88145359    -1.78301950    -1.21832843
H     -3.28396691    -2.68806682    -2.68893716
H     -0.76330982    -2.65164141    -0.13980467
H     -1.93089025    -2.45885759     1.18847955
      18
Molecule      11864 -1707.60449496   OCC1CC2(CO2)C1
O     -0.01389618     1.34247564    -0.28623558
C      0.00998740    -0.04876745    -0.00364420
C     -1.42241081    -0.53225885     0.06932694
C     -2.24891580    -0.54800559    -1.25379861
C     -2.74493537    -1.93730791    -0.85070092
C     -4.11426068    -2.45261941    -0.82241823
O     -3.13667931    -2.95995021    -1.74452994
C     -1.65363778    -2.06808058     0.21484594
H      0.89337833     1.65064660    -0.36725515
H      0.54424530    -0.60773117    -0.79033241
H      0.52210419    -0.25624236     0.95079082
H     -1.94934421     0.02374286     0.84988344
H     -2.99173570     0.23816652    -1.40144027
H     -1.60234620    -0.59406436    -2.13624135
H     -4.41880727    -3.14601266    -0.03882145
H     -4.92158463    -1.87438194    -1.27100140
H     -0.80351329    -2.64888040    -0.15989023
H     -1.93970114    -2.45257269     1.19649791
      15
Molecule      11865 -1547.88137226   N=C1OC2(CC2)C=C1
N     -0.17529746     1.26022708     0.00838568
C      0.01656145     0.00684946     0.00052157
O     -1.06199800    -0.84255949     0.00243626
C     -0.60292816    -2.17758394    -0.00748473
C     -1.42267479    -3.19603306     0.74666299
C     -1.43173372    -3.18793531    -0.76262351
C      0.86673009    -2.11271393    -0.01595885
C      1.23223959    -0.82713542    -0.01126279
H      0.71935720     1.74619525     0.00560779
H     -0.89855749    -3.99041531     1.26633660
H     -2.29675645    -2.80864945     1.25685769
H     -2.31185150    -2.79515618    -1.25810378
H     -0.91394337    -3.97666269    -1.29704384
H      1.50111227    -2.98898136    -0.02447138
H      2.23186463    -0.41685680    -0.01507134
      16
Molecule      11866 -1673.08582658   O=C1CC2(CC2)C=C1
O     -0.00360285    -0.01894700     0.00297149
C     -0.00348318     1.19014013     0.00916685
C     -1.25731623     2.08991238     0.03227476
C     -0.70835673     3.51233779     0.03285340
C     -1.38050498     4.65950853    -0.70131501
C     -1.35966649     4.65081033     0.79866188
C      0.76479188     3.37184607     0.01163819
C      1.16923699     2.09246123    -0.00131637
H     -1.87719057     1.86640563    -0.84164833
H     -1.85228110     1.85608039     0.92069523
H     -0.74787817     5.37009461    -1.22271415
H     -2.31538970     4.43867900    -1.20505429
H     -2.28023256     4.42400831     1.32558394
H     -0.71268598     5.35540889     1.31048574
H      1.41691780     4.24001212     0.00777670
H      2.18783070     1.72831021    -0.01731757
      15
Molecule      11867 -1547.69500195   O=C1CC2(CN2)C=C1
O     -0.01041280    -0.01070089    -0.08608973
C     -0.00910405     1.19555647    -0.02181942
C     -1.26139073     2.09482642     0.04580509
C     -0.70735755     3.51376204     0.00728127
C     -1.37985285     4.63188008    -0.71764482
N     -1.30010541     4.64780719     0.74784604
C      0.77089040     3.37531422     0.04632848
C      1.16749270     2.09564800     0.01493863
H     -1.94082817     1.85691798    -0.77674811
H     -1.78995336     1.88359842     0.98233800
H     -0.78746840     5.39361829    -1.21779529
H     -2.33148717     4.41172864    -1.19507891
H     -2.19012084     4.35975327     1.14812745
H      1.41231906     4.24835399     0.09212521
H      2.18356350     1.72330006     0.01588942
      14
Molecule      11868 -1484.82796580   O=C1CC2(CO2)C=C1
O     -0.00629913    -0.00819776    -0.04721554
C     -0.01399514     1.19819766    -0.00662939
C     -1.26494219     2.09621840     0.01863289
C     -0.70602070     3.50895169    -0.05026012
C     -1.37720237     4.65560941    -0.68743518
O     -1.30640514     4.55232025     0.73195951
C      0.77426436     3.38088587     0.00870595
C      1.16658038     2.10035134     0.02255088
H     -1.93565683     1.83767266    -0.80442584
H     -1.81069742     1.94212983     0.95445625
H     -0.78678523     5.45645838    -1.13197108
H     -2.36497003     4.50945720    -1.12311643
H      1.41413477     4.25556259     0.04026750
H      2.18136817     1.72513469     0.05054914
      15
Molecule      11869 -1563.95251727   O=C1NC2(CC2)C=C1
O     -0.03557755    -0.04664513     0.00314996
C      0.00507101     1.16612629     0.00941997
N     -1.08354724     2.02083850     0.02897622
C     -0.70138381     3.39595957     0.03139898
C     -1.49524411     4.45896938    -0.70494950
C     -1.47487298     4.45064737     0.80066438
C      0.77737302     3.34534343     0.01113114
C      1.19076358     2.07324017    -0.00152479
H     -2.03020247     1.68209805     0.03964103
H     -0.94438541     5.23042692    -1.23155530
H     -2.39970799     4.13198410    -1.20619000
H     -2.36549003     4.11800087     1.32254743
H     -0.90984847     5.21632054     1.32066186
H      1.38401691     4.24182488     0.00793448
H      2.20294503     1.69669923    -0.01729029
      14
Molecule      11870 -1499.76520120   O=C1OC2(CC2)C=C1
O     -0.09468959     0.01660030     0.00411348
C      0.00749094     1.21013783     0.00964021
O     -1.09708111     2.04421111     0.02951387
C     -0.66412702     3.38451804     0.03121612
C     -1.51642055     4.39124174    -0.70492773
C     -1.49573824     4.38264929     0.80189845
C      0.80523704     3.35373362     0.01086050
C      1.20566157     2.07853338    -0.00194425
H     -1.01330867     5.19241263    -1.23451820
H     -2.39255502     3.98881730    -1.19951412
H     -2.35803002     3.97447767     1.31572852
H     -0.97815161     5.17780876     1.32657731
H      1.41526763     4.24741251     0.00756321
H      2.20804352     1.67885807    -0.01804163
      17
Molecule      11871 -1676.87221871   N=C1CC2(CC2)CO1
N     -0.23861360     1.05203508     0.78370862
C     -0.09284671    -0.05717579     0.20055843
C     -1.10833789    -0.72905009    -0.70191046
C     -0.61516103    -2.16486094    -0.74073658
C     -1.39682090    -3.28729804    -0.10848070
C     -1.19545342    -3.24081485    -1.60702556
C      0.87996703    -2.02790212    -0.50667498
O      1.02683516    -0.84105978     0.29092444
H      0.59946685     1.28632846     1.31912232
H     -2.12086638    -0.60269353    -0.31688842
H     -1.06724635    -0.26061637    -1.69374221
H     -0.85355401    -4.03850031     0.45578578
H     -2.38403620    -3.06295498     0.28169361
H     -2.04566908    -2.98995242    -2.23263253
H     -0.51694037    -3.96200605    -2.05236232
H      1.32035832    -2.86520129     0.04164302
H      1.43354176    -1.89184794    -1.44591571
      16
Molecule      11872 -1552.59710592   N=C1CC2(CN2)CO1
N     -0.05635667     1.27987509    -0.07644466
C     -0.03512234     0.01888859    -0.05681467
C     -1.25098936    -0.88610915    -0.05501743
C     -0.66915834    -2.22812928    -0.46028659
C     -1.43768962    -3.48403347    -0.56388761
N     -0.91969346    -2.82286949    -1.77998911
C      0.78182215    -2.14545789    -0.01538572
O      1.10062136    -0.74282055    -0.02909773
H      0.89413277     1.65399674    -0.05930727
H     -1.66792409    -0.92164254     0.95875985
H     -2.02962793    -0.50836942    -0.72001821
H     -0.96915860    -4.43642759    -0.32843444
H     -2.50461785    -3.44568058    -0.35768397
H     -1.67150597    -2.32680812    -2.25354027
H      0.92615215    -2.53057330     1.00217908
H      1.45211917    -2.66514111    -0.70269675
      15
Molecule      11873 -1489.66041622   N=C1CC2(CO2)CO1
N     -0.04077620     1.21533646    -0.38321602
C     -0.03013236     0.00350999    -0.03753606
C     -1.24840840    -0.88224028     0.12596083
C     -0.65222760    -2.27350181     0.19745393
C     -1.38706731    -3.52288782     0.38188544
O     -0.87182731    -3.15626776    -0.90363518
C      0.78859267    -2.05800194     0.63423792
O      1.10329898    -0.71166843     0.25417642
H      0.90902896     1.59031358    -0.40959937
H     -1.76745961    -0.61829979     1.05407714
H     -1.94756497    -0.76595575    -0.70227415
H     -0.90065872    -4.37588527     0.85484428
H     -2.47193183    -3.50055149     0.47728971
H      0.91140646    -2.16083021     1.71981361
H      1.47085690    -2.74225260     0.12437527
      17
Molecule      11874 -1678.95304011   N=C1CCC2(CC2)O1
N     -0.07140450     1.17536966     0.44061013
C     -0.02903735     0.01535217    -0.05385345
C     -1.13421539    -1.01947243     0.00063484
C     -0.74717624    -1.99705504    -1.11982492
C      0.76245675    -1.83711287    -1.15073785
C      1.73562032    -2.89569623    -0.71821904
C      1.68391016    -2.42145402    -2.16389110
O      1.04161656    -0.50186133    -0.73478862
H      0.81000302     1.66596900     0.27909978
H     -1.10826686    -1.50888539     0.98074451
H     -2.11357985    -0.55498355    -0.11291581
H     -1.05560242    -3.02729060    -0.93286528
H     -1.18072842    -1.67828351    -2.07427422
H      2.58243739    -2.57434868    -0.12265336
H      1.35521278    -3.88373266    -0.48100605
H      1.26571729    -3.08245734    -2.91581374
H      2.49763713    -1.79480647    -2.51072866
      15
Molecule      11875 -1494.59389566   N=C1OCC2(CC2)O1
N     -0.14745821     1.23458766    -0.17852869
C     -0.03008357     0.00124328     0.02822746
O      1.13070784    -0.69775940     0.20289878
C      0.81700529    -2.04883041     0.55700304
C     -0.63885648    -2.16627627     0.15216471
C     -1.17603076    -3.12720838    -0.86388609
C     -1.59098692    -3.21777679     0.59854661
O     -1.09991127    -0.82710388     0.11002028
H      0.76729888     1.67904495    -0.16333580
H      1.47956314    -2.72337035     0.01011555
H      0.96636858    -2.18428419     1.63546483
H     -1.90731012    -2.74189352    -1.56488746
H     -0.50724962    -3.88309385    -1.26241002
H     -1.20819795    -4.03471644     1.20165629
H     -2.59332535    -2.89398877     0.85425137
      17
Molecule      11876 -1693.47235421   O=C1CC2(CC2)CN1
O     -0.11721295     0.13502306    -0.70617110
C     -0.09346824     1.25471984    -0.24647421
C     -1.21254054     1.97335116     0.51861431
C     -0.73588834     3.41523918     0.61181328
C     -1.53025194     4.53314071    -0.01447240
C     -1.38167715     4.44756838     1.48756857
C      0.78524491     3.36554644     0.43193944
N      0.96667472     2.12257931    -0.29674202
H     -2.16803890     1.84816904     0.00496508
H     -1.30321881     1.49659988     1.50289774
H     -0.99216909     5.31810764    -0.53617335
H     -2.49504613     4.28995335    -0.44754170
H     -2.24571204     4.15227899     2.07370661
H     -0.74209515     5.17523621     1.97790958
H      1.16318093     4.22419100    -0.13424462
H      1.30736378     3.34690221     1.40101212
H      1.85935805     1.80539811    -0.64003948
      16
Molecule      11877 -1626.60180764   O=C1CC2(CC2)CO1
O     -0.19174196     0.07073318     0.62783285
C     -0.14538608     1.23281134     0.35226969
C     -1.20940630     2.09403010    -0.32635533
C     -0.73546114     3.50572005    -0.04829245
C     -1.32913092     4.74169736    -0.65400192
C     -1.53000288     4.45064899     0.81608068
C      0.76555476     3.34680320     0.14884490
O      0.95006304     2.00066671     0.61693026
H     -1.20574848     1.85260462    -1.39713787
H     -2.19857601     1.85074411     0.06475290
H     -0.65776499     5.55054640    -0.92593346
H     -2.17658227     4.62746422    -1.32166837
H     -2.51438982     4.13390949     1.14459149
H     -0.99435944     5.06198272     1.53516762
H      1.32237366     3.46676385    -0.78964468
H      1.18462665     4.02669780     0.89512926
      16
Molecule      11878 -1569.58880732   O=C1CC2(CN2)CN1
O      0.01150767    -0.03433983     0.10691968
C     -0.03364264     1.17528947     0.11088773
C     -1.29004501     2.05749979     0.09345277
C     -0.77098282     3.45782073     0.37927677
C     -1.60000251     4.67818358     0.30231970
N     -1.13530643     4.17353232     1.61096878
C      0.72226481     3.44043009     0.03762996
N      1.03939421     2.02490684     0.11228545
H     -1.74732131     1.97667888    -0.89973413
H     -2.02175783     1.69765002     0.82115510
H     -1.15813637     5.62326251    -0.00422186
H     -2.64869200     4.56598524     0.03785972
H     -1.89549554     3.69035316     2.08454080
H      0.91370339     3.84709075    -0.96613721
H      1.28580628     4.03018893     0.76633269
H      1.97416184     1.65787775     0.03107048
      15
Molecule      11879 -1502.10204646   O=C1CC2(CN2)CO1
O     -0.18191235     0.04013708     0.55460791
C     -0.13360757     1.20857215     0.30862867
C     -1.20268989     2.08259738    -0.34704480
C     -0.72163498     3.49103064    -0.06800747
C     -1.34535605     4.72069394    -0.59719960
N     -1.43552711     4.39663249     0.84134179
C      0.77468610     3.33367519     0.16712313
O      0.95933207     1.97073271     0.58623973
H     -1.21750430     1.85217258    -1.41901557
H     -2.18942746     1.84512548     0.05596352
H     -0.73375273     5.58859534    -0.83126380
H     -2.23214505     4.61537876    -1.21738224
H     -2.35839515     4.02702667     1.05875118
H      1.36009859     3.49881816    -0.74532878
H      1.13308189     3.99489211     0.95800520
      15
Molecule      11880 -1506.90061137   O=C1CC2(CO2)CN1
O      0.03024883    -0.03360696     0.06067282
C     -0.02605642     1.17448675     0.08461800
C     -1.28750814     2.04686936     0.09948506
C     -0.77282565     3.45430892     0.34110110
C     -1.58334996     4.67121498     0.30996517
O     -1.16669753     4.09885962     1.55460275
C      0.72910886     3.44423486     0.03699359
N      1.04551099     2.02978412     0.08674976
H     -1.79256178     1.94389577    -0.86693454
H     -1.97916971     1.72483019     0.87985343
H     -1.12163301     5.62557742     0.05645880
H     -2.64919461     4.60378294     0.09502320
H      0.94649803     3.87923198    -0.94906860
H      1.26689956     4.02095399     0.79640189
H      1.98086567     1.66593344    -0.00126712
      14
Molecule      11881 -1439.19422219   O=C1CC2(CO2)CO1
O      0.04776118    -0.00182753     0.18820003
C     -0.03721993     1.18811888     0.14063958
C     -1.29771338     2.04839102     0.08973080
C     -0.78194899     3.44714122     0.34033198
C     -1.56639274     4.68037041     0.32247081
O     -1.15366264     4.08847831     1.56013224
C      0.70614801     3.38200669     0.01982708
O      1.06272490     1.99616133     0.11143782
H     -1.75074754     1.93899111    -0.90161886
H     -2.02330809     1.72216091     0.83584663
H     -1.08581106     5.62637061     0.07364283
H     -2.63444078     4.63662290     0.11346211
H      0.93062780     3.73614862    -0.99315638
H      1.29530335     3.94953015     0.74356985
      18
Molecule      11882 -1800.01342189   O=C1CCC2(CC2)C1
O     -0.00338800     0.05953891    -0.28574685
C     -0.01229511     1.24289640    -0.06926975
C     -1.26254837     2.11623523     0.10757726
C     -0.73827170     3.44977144     0.66557753
C      0.67328137     3.55500061     0.08639383
C      0.94553616     4.48272442    -1.07402179
C      1.53125974     4.76745053     0.29137971
C      1.22653205     2.13885340     0.08173110
H     -1.70271604     2.25123201    -0.88901223
H     -2.00960977     1.61043132     0.72337559
H     -1.36429494     4.30630965     0.40184380
H     -0.69112567     3.40505762     1.76124046
H      1.61822079     4.14487260    -1.85580578
H      0.13967501     5.11947475    -1.42500718
H      1.11783109     5.59477949     0.85980223
H      2.59845002     4.62614268     0.42859154
H      1.69647290     1.88560540     1.04314061
H      1.96162106     1.92844029    -0.69918784
      17
Molecule      11883 -1694.01326737   O=C1CCC2(CC2)N1
O      0.01267038    -0.01133662    -0.09949711
C     -0.04242799     1.19695124    -0.04370635
C     -1.20781178     2.05939184     0.45843558
C     -0.85806649     3.48690133     0.00074195
C      0.66310853     3.45366185    -0.16288459
C      1.44382618     4.54202416    -0.83010860
C      1.59408020     4.30613129     0.66413436
N      0.95220555     2.06690544    -0.40977001
H     -2.15613244     1.68273439     0.07232890
H     -1.23986677     1.97080065     1.55021201
H     -1.32456071     3.69557574    -0.96808075
H     -1.17810473     4.26223303     0.69988911
H      2.27216559     4.26023180    -1.47250885
H      0.90737484     5.42480924    -1.16339320
H      1.16249240     5.03148210     1.34620667
H      2.51940829     3.85878418     1.01218767
H      1.86039056     1.72284834    -0.67910441
      16
Molecule      11884 -1628.68702161   O=C1CCC2(CC2)O1
O      0.00261311     0.06036736    -0.27609132
C     -0.06778769     1.24513799    -0.13405664
C     -1.19968171     2.06849319     0.47542381
C     -0.89166220     3.49964816     0.01953406
C      0.61202469     3.43763977    -0.20114024
C      1.43424522     4.48756784    -0.86362739
C      1.62155298     4.18862377     0.61666556
O      0.93410396     2.08644819    -0.52113238
H     -2.16648908     1.67764420     0.15704615
H     -1.14024674     1.95988640     1.56424812
H     -1.40373329     3.71970917    -0.92343633
H     -1.17317771     4.26571822     0.74437799
H      2.21126729     4.15277441    -1.54110892
H      0.94448231     5.41205472    -1.15139235
H      1.26318587     4.91062033     1.34289923
H      2.52031431     3.65487918     0.90342584
      17
Molecule      11885 -1675.94475972   O=C1CCC2(CN2)C1
O      0.07872801     0.02250201     0.20989048
C      0.00774870     1.21857407     0.10900902
C     -1.17428444     2.08789547     0.56709380
C     -0.93579073     3.45687803    -0.09191794
C      0.58620900     3.54371335    -0.20817270
C      1.28520269     4.77915773    -0.61562329
N      1.36815396     4.30670139     0.78296487
C      1.07503030     2.13633508    -0.50440793
H     -2.12685024     1.61198704     0.32515320
H     -1.11576569     2.15920905     1.66085943
H     -1.38695728     3.47647854    -1.09161138
H     -1.35697798     4.29585448     0.47014898
H      2.21709526     4.72467555    -1.17228171
H      0.68261059     5.65838336    -0.83313071
H      0.74723245     4.86460693     1.36544832
H      2.06524487     1.92799066    -0.09455657
H      1.10902746     1.93632019    -1.58367205
      16
Molecule      11886 -1613.73535349   O=C1CCC2(CO2)C1
O      0.06272636    -0.00111762     0.15024392
C     -0.00849144     1.19665838     0.07894561
C     -1.18939326     2.05868630     0.54942270
C     -0.95544866     3.44072530    -0.08438364
C      0.56279171     3.52523024    -0.21197838
C      1.29305454     4.75668365    -0.50915227
O      1.24708022     4.24208473     0.82646824
C      1.06672757     2.12521041    -0.50908850
H     -2.14140154     1.58477208     0.30197209
H     -1.12883571     2.11588885     1.64378695
H     -1.41310629     3.48624782    -1.07983174
H     -1.34565603     4.27143547     0.50671074
H      2.26609511     4.70651029    -0.99683924
H      0.74437091     5.68431547    -0.67168716
H      2.05106156     1.92439233    -0.08078606
H      1.12510917     1.93478105    -1.58831880
      16
Molecule      11887 -1608.83262201   O=C1COC2(CC2)C1
O     -0.04905229     0.08066707    -0.37402028
C     -0.00609681     1.24632092    -0.08952947
C     -1.20630211     2.15325279     0.21024078
O     -0.66519631     3.38118523     0.66171998
C      0.62130667     3.52131084     0.08117038
C      0.78820892     4.53194948    -1.02527538
C      1.33691345     4.79138683     0.37064810
C      1.23437741     2.13737517     0.03554691
H     -1.79887555     2.27130033    -0.71162580
H     -1.85249099     1.73006305     0.98430042
H      1.48920609     4.32175832    -1.82640113
H     -0.09333570     5.09046800    -1.31867644
H      0.81204185     5.51585002     0.98326943
H      2.41003874     4.75641241     0.52435567
H      1.74240050     1.88758401     0.97601666
H      1.93123088     1.96218943    -0.78580785
      15
Molecule      11888 -1513.47189053   O=C1NC2(CC2)CO1
O     -0.02177945     0.01243700     0.29926853
C     -0.04114661     1.19755178     0.12540791
N     -1.11230054     1.98838965    -0.24492228
C     -0.80913116     3.38047128    -0.05915933
C     -1.61776766     4.48251969    -0.66152804
C     -1.61149014     4.27614419     0.84600219
C      0.71594705     3.35266695    -0.07926496
O      1.05909672     2.00232875     0.25478318
H     -2.03462067     1.61283761    -0.09330792
H     -1.09327042     5.34200567    -1.06763760
H     -2.51608290     4.21331109    -1.20705587
H     -2.50730826     3.86823030     1.30327827
H     -1.08173676     4.99428184     1.46379968
H      1.11131767     3.58162455    -1.07640573
H      1.17005759     4.02484729     0.65239561
      16
Molecule      11889 -1579.44760859   O=C1NCC2(CC2)N1
O      0.02590142    -0.01454929    -0.17413149
C     -0.00030399     1.18921573    -0.05791406
N     -1.09433150     2.02298104    -0.25584004
C     -0.81346291     3.37996659     0.18917884
C      0.71489903     3.40157126     0.12426564
C      1.47033906     4.30107044    -0.81914759
C      1.53681930     4.51544680     0.68550280
N      1.06146004     2.01453088     0.30604132
H     -2.00641412     1.61217264    -0.13763170
H     -1.26300738     4.13085724    -0.46764232
H     -1.16219186     3.56265897     1.21693652
H      2.35020626     3.89766282    -1.31037754
H      0.91072461     5.01221075    -1.41816885
H      1.02235985     5.37301383     1.10798922
H      2.45932985     4.25710424     1.19483230
H      1.98894047     1.67813146     0.09919536
      15
Molecule      11890 -1515.12726051   O=C1NCC2(CC2)O1
O      0.06058880     0.01950162    -0.00410909
C     -0.00142268     1.21614349    -0.00026677
N     -1.10329425     2.01484560    -0.21923196
C     -0.84725892     3.39581934     0.14293056
C      0.67833669     3.38957830     0.10576563
C      1.50054153     4.26910102    -0.78519873
C      1.55411446     4.41971215     0.72860209
O      1.07751969     2.03156404     0.22460489
H     -2.01032643     1.58878624    -0.12555229
H     -1.27270605     4.09996223    -0.57874994
H     -1.23193252     3.64559406     1.14274205
H      2.35576649     3.81251895    -1.26984201
H      0.99344516     5.03254518    -1.36595944
H      1.08373363     5.28510140     1.18422684
H      2.44469242     4.06547407     1.23482239
      14
Molecule      11891 -1447.97119714   O=C1OCC2(CC2)O1
O      0.05633068     0.04093168    -0.12357407
C      0.01007701     1.22573273    -0.04948981
O     -1.11992980     1.96805774    -0.18194220
C     -0.83597182     3.34464160     0.08287311
C      0.68358725     3.38903322     0.07700111
C      1.51685518     4.29475649    -0.77350219
C      1.52483253     4.41973870     0.74389454
O      1.08008359     2.03142579     0.18338106
H     -1.29112279     3.95847779    -0.69783999
H     -1.26456455     3.61528071     1.05473293
H      2.39337629     3.86206422    -1.24179308
H      1.01203016     5.05823950    -1.35642745
H      1.02710617     5.26855941     1.20181602
H      2.40635672     4.07060121     1.26919459
      20
Molecule      11892 -1971.42516347   CC1=CC2(CC2)CC1
C      0.00470078     1.50100630     0.02507371
C     -0.01224830     0.00672782    -0.03075684
C     -1.06972527    -0.80047907     0.09057682
C     -0.70422841    -2.23867502     0.01808706
C     -1.26529026    -3.23595952     1.01494599
C     -1.67644651    -3.30171451    -0.43359399
C      0.77170373    -2.25155422    -0.41178017
C      1.26452614    -0.79669037    -0.19440952
H      0.64202587     1.86082189     0.84383296
H      0.41746310     1.93000341    -0.89745188
H     -0.99781665     1.91273333     0.17125371
H     -2.09117371    -0.46914450     0.25177960
H     -0.59530733    -4.00230247     1.39207728
H     -1.99120351    -2.88278223     1.74028365
H     -2.68474970    -2.99773629    -0.69663359
H     -1.28685113    -4.11493103    -1.03849305
H      1.36487940    -2.98492789     0.14169078
H      0.84423853    -2.51313043    -1.47311289
H      1.87991768    -0.43649276    -1.02805524
H      1.89060477    -0.70217499     0.70466390
      18
Molecule      11893 -1781.66818256   CC1=CC2(CC2)OC1
C      0.03180721     1.49752233    -0.01047217
C     -0.01562584     0.00541037    -0.00100934
C     -1.05073309    -0.80831284     0.20392778
C     -0.61495985    -2.21729150     0.11768152
C     -1.13333771    -3.32828215     0.99399506
C     -1.42813967    -3.32833094    -0.49490332
O      0.77358760    -2.19428965    -0.15726440
C      1.21095178    -0.84171508    -0.24381180
H      0.72785245     1.87855074     0.74784613
H      0.38538242     1.87849091    -0.97720023
H     -0.95225446     1.93114691     0.18486772
H     -2.07403894    -0.51828899     0.40653030
H     -0.39537021    -4.03649221     1.35397687
H     -1.93857984    -3.11308455     1.68867865
H     -2.43734575    -3.11316704    -0.83034000
H     -0.88301910    -4.03657277    -1.10889165
H      1.65605445    -0.65397832    -1.23492626
H      2.00003973    -0.65398014     0.50302821
      19
Molecule      11894 -1848.77341767   CC1=CC2(CN2)CC1
C     -0.04548527     1.50314828     0.03520826
C     -0.02302627     0.00866442     0.00232330
C     -0.31385885    -0.78664234    -1.03183092
C     -0.14038127    -2.22371078    -0.70386552
C     -0.78924115    -3.31125739    -1.47779507
N      0.66691023    -3.10728917    -1.58123273
C      0.11033016    -2.27370083     0.80815688
C      0.38985645    -0.80343761     1.21544862
H      0.94148667     1.90575328     0.29802627
H     -0.34038346     1.92771441    -0.92827046
H     -0.74214146     1.87276014     0.79868233
H     -0.61353797    -0.44767485    -2.01922854
H     -1.08443670    -4.22869830    -0.97343438
H     -1.42191526    -3.03982580    -2.32026550
H      0.88677248    -2.62123768    -2.44857808
H     -0.78193548    -2.64497585     1.32228493
H      0.93382505    -2.95119499     1.04284618
H      1.44947025    -0.62807806     1.44813273
H     -0.16719676    -0.50823702     2.11303415
      18
Molecule      11895 -1786.44415713   CC1=CC2(CO2)CC1
C      0.00891906     1.50190054     0.02548381
C      0.01219967     0.00741048    -0.01029284
C     -0.18814715    -0.78028458    -1.07042341
C     -0.12345168    -2.21864613    -0.71491706
C     -0.88035536    -3.27229568    -1.40968499
O      0.52361581    -3.12583349    -1.62672942
C      0.27895626    -2.27750510     0.76412239
C      0.23620931    -0.80626056     1.24982939
H      0.96688720     1.88701441     0.39780814
H     -0.17179304     1.93262719    -0.96274315
H     -0.76224949     1.87893545     0.70953521
H     -0.38138097    -0.44599512    -2.08353123
H     -1.18112320    -4.16531727    -0.86070340
H     -1.51649858    -3.02037132    -2.25882677
H     -0.37624102    -2.92977454     1.34671303
H      1.28979106    -2.68964170     0.82949008
H      1.15546290    -0.50406949     1.76696437
H     -0.57957281    -0.63652351     1.96526285
      17
Molecule      11896 -1679.93697496   CC1=NC2(CC2)CO1
C     -0.00256821     1.45303841     0.02658464
C     -0.06428473    -0.03426347    -0.02170402
N     -1.07450740    -0.76438562     0.23158792
C     -0.64408997    -2.13209645     0.04915812
C     -1.20267410    -3.20318111     0.94586308
C     -1.61378532    -3.13875119    -0.50729434
C      0.83195903    -2.06357094    -0.36541555
O      1.10408743    -0.64746569    -0.37930340
H      0.76154409     1.77777690     0.73996862
H      0.27764125     1.85279227    -0.95320066
H     -0.97287022     1.85102010     0.32136332
H     -0.53534434    -4.00080014     1.25795072
H     -1.92397280    -2.89081834     1.69210520
H     -2.61136670    -2.78308588    -0.73762866
H     -1.22688499    -3.89242310    -1.18641981
H      1.51226051    -2.54147783     0.34790661
H      1.02736858    -2.46510936    -1.36572947
      16
Molecule      11897 -1564.72435392   NC1=NC2(CC2)CO1
N     -0.02581701     1.32501830    -0.13425773
C     -0.07548879    -0.04099892    -0.06643667
N     -1.09755864    -0.76092309     0.18783752
C     -0.65485968    -2.12817175     0.04635783
C     -1.24661187    -3.19871518     0.92020640
C     -1.57685021    -3.15264479    -0.55739836
C      0.84437931    -2.06352118    -0.28664418
O      1.10987652    -0.64742027    -0.36067405
H      0.87782320     1.73001148     0.05629041
H     -0.79886099     1.78436910     0.32131264
H     -0.59340607    -3.98985051     1.27650005
H     -2.01382999    -2.89032526     1.62110349
H     -2.56487982    -2.81295226    -0.84589592
H     -1.14679875    -3.91185637    -1.20400774
H      1.48454675    -2.49466118     0.49088407
H      1.10184217    -2.51327362    -1.25100604
      20
Molecule      11898 -1970.36906503   CC1=CCC2(CC2)C1
C     -0.34162970     1.45231019     0.08895017
C     -0.00649829    -0.00277986    -0.00322550
C     -0.11562424    -0.79220073    -1.07399632
C      0.34426487    -2.20461128    -0.81899772
C      0.59609939    -2.21686419     0.69841305
C      0.01020838    -3.31329979     1.55272654
C      1.50270650    -3.23353661     1.33667880
C      0.55609990    -0.75979621     1.18152750
H      0.53733048     2.04494051     0.37465425
H     -0.71826817     1.84152719    -0.86104143
H     -1.10206916     1.63750579     0.85866168
H     -0.47221230    -0.46351477    -2.04510173
H     -0.40033384    -2.95265439    -1.12169823
H      1.25659248    -2.43390812    -1.38997371
H     -0.37903008    -3.04751519     2.53089479
H     -0.53559546    -4.11102492     1.05821074
H      1.96710452    -3.97804690     0.69725417
H      2.12345746    -2.91592354     2.16892022
H      1.55607527    -0.38016328     1.44209385
H     -0.05936134    -0.63454238     2.08288205
      18
Molecule      11899 -1785.19855084   CC1=CCC2(CO2)C1
C     -0.07029690     1.49189978     0.04378479
C      0.01023587    -0.00068830    -0.00524595
C     -0.04549020    -0.77906796    -1.08944370
C      0.05011828    -2.24901681    -0.77084566
C      0.35442811    -2.25025807     0.73202762
C      0.29032921    -3.44566007     1.57608489
O      1.55036939    -2.92380167     1.14533810
C      0.15343120    -0.82575780     1.25604846
H      0.83048259     1.92275498     0.49930391
H     -0.18580277     1.92240014    -0.95466635
H     -0.91712747     1.82423247     0.65824634
H     -0.16128092    -0.41057388    -2.10336332
H     -0.88460942    -2.77948279    -1.00043303
H      0.84914073    -2.76561119    -1.31553085
H      0.08160528    -3.34729729     2.64163231
H      0.00545347    -4.40339897     1.13995047
H      1.00864141    -0.52523819     1.87355814
H     -0.74000550    -0.74049780     1.89099609
      17
Molecule      11900 -1678.89279920   CC1=NCC2(CC2)O1
C     -0.14781872     1.43620030     0.11123102
C      0.01782054    -0.03604679    -0.04547372
N     -0.18271550    -0.71234714    -1.10315166
C      0.11138302    -2.11104681    -0.76615961
C      0.52016774    -2.06939403     0.71068425
C      0.15814672    -3.07783734     1.75126036
C      1.61036148    -2.87060786     1.34342766
O      0.42720795    -0.68977578     1.08072306
H      0.79839804     1.89442900     0.41587463
H     -0.47747523     1.86923759    -0.83249649
H     -0.88194893     1.65463984     0.89313795
H     -0.77413470    -2.73453975    -0.93911404
H      0.91049959    -2.49429836    -1.41216930
H     -0.14258704    -2.70534120     2.72413558
H     -0.35140068    -3.98071913     1.42951255
H      2.09792693    -3.63120166     0.74165212
H      2.25719231    -2.36289558     2.05019386
      20
Molecule      11901 -1967.72474013   CC1CC2(CC2)C=C1
C      0.03845360     1.60103984    -0.01234297
C      0.02696790     0.06841598     0.02584926
C      0.72293404    -0.59442323    -1.19898284
C      1.51127899    -1.78412349    -0.63247909
C      1.35588380    -3.19439055    -1.17167543
C      2.63979564    -2.43790825    -1.39265263
C      1.57370980    -1.53517318     0.83209631
C      0.77745100    -0.53139451     1.19832450
H      1.06504832     1.98181878    -0.05084845
H     -0.49485523     1.97772996    -0.89188730
H     -0.44350211     2.02460381     0.87552078
H     -1.02399352    -0.25543233     0.07709790
H      0.01306349    -0.88766296    -1.97777200
H      1.41768160     0.12559243    -1.64896030
H      1.35843674    -4.01709332    -0.46398403
H      0.69302280    -3.33775604    -2.01911497
H      2.85031563    -2.06979346    -2.39209701
H      3.52108078    -2.74675956    -0.83930590
H      2.18383062    -2.13766244     1.49736562
H      0.63473094    -0.18189646     2.21553132
      19
Molecule      11902 -1843.91963193   CC1CC2(CN2)C=C1
C      0.04515487     1.59523894    -0.01792544
C      0.02985779     0.06334462     0.02875133
C      0.70728686    -0.61257999    -1.19653218
C      1.46699329    -1.81558412    -0.62634328
C      1.34322035    -3.18917463    -1.19302304
N      2.60279315    -2.43601663    -1.33050187
C      1.57498532    -1.54713698     0.83338769
C      0.79388692    -0.53100880     1.19648835
H      1.07228938     1.97305554    -0.06737258
H     -0.49558256     1.96901382    -0.89404017
H     -0.42760021     2.02349460     0.87245018
H     -1.02017932    -0.25998208     0.09234388
H     -0.00341866    -0.88440865    -1.98205023
H      1.43004722     0.08838527    -1.63459212
H      1.40011626    -4.05910529    -0.54344728
H      0.70880798    -3.31937731    -2.06687271
H      2.67185704    -2.04958597    -2.26971357
H      2.20187497    -2.14774647     1.48188639
H      0.67219014    -0.16150546     2.20942413
      18
Molecule      11903 -1782.33961770   CC1CC2(CO2)C=C1
C      0.14538747     1.60292700    -0.03604954
C      0.00688129     0.07717820     0.03858684
C      0.59118864    -0.67431789    -1.19169308
C      1.39357781    -1.84432850    -0.61486654
C      1.45877379    -3.18859844    -1.21175392
O      2.56040676    -2.28725222    -1.32691984
C      1.50091192    -1.58648115     0.84454237
C      0.75025714    -0.54580123     1.20272524
H      1.19740392     1.89410263    -0.12643380
H     -0.39231935     2.00413301    -0.90149779
H     -0.26108962     2.08237433     0.86098146
H     -1.06292714    -0.15721263     0.13814990
H     -0.17961626    -0.99658027    -1.89605095
H      1.28326842    -0.02534177    -1.73890497
H      1.62909204    -4.06061882    -0.57977194
H      0.91573576    -3.38917207    -2.13565252
H      2.11180281    -2.20145495     1.49481431
H      0.64457002    -0.16877555     2.21487530
      18
Molecule      11904 -1780.85744033   CC1OC2(CC2)C=C1
C      0.23894471     1.52608535    -0.15880661
C     -0.03650352     0.04188822     0.08283355
O      0.40109984    -0.72587929    -1.04979616
C      1.29036837    -1.73957052    -0.62835836
C      1.21215059    -3.08052352    -1.31567831
C      2.38381234    -2.15350605    -1.57716723
C      1.46678189    -1.56604275     0.82893789
C      0.70930042    -0.55769056     1.24901763
H      1.31354006     1.70439913    -0.25744625
H     -0.25636590     1.85591124    -1.07642076
H     -0.14266935     2.12789979     0.67304461
H     -1.12457689    -0.09918384     0.19937761
H      1.37387143    -3.97898706    -0.72924846
H      0.46663515    -3.17198737    -2.09759075
H      2.40715562    -1.63816502    -2.53090767
H      3.35723410    -2.40940651    -1.17184273
H      2.11907636    -2.19300950     1.42306363
H      0.61263891    -0.18951057     2.26225914
      18
Molecule      11905 -1781.61609928   OC1CC2(CC2)C=C1
O     -0.36165310     1.44258855    -0.44073253
C      0.03055297     0.14507200     0.01201354
C     -1.16094942    -0.81474553     0.29500136
C     -1.16224651    -1.82039233    -0.86376153
C     -1.80999472    -3.18137806    -0.74841436
C     -2.40537381    -2.15216754    -1.67003417
C      0.14875363    -1.63102540    -1.53606919
C      0.82837555    -0.59546647    -1.03843454
H     -0.71304105     1.33508449    -1.33185393
H      0.60332893     0.34605843     0.92277731
H     -0.99740260    -1.33756210     1.24339508
H     -2.09042816    -0.24650978     0.38606556
H     -1.29831554    -4.03110769    -1.18879697
H     -2.33435914    -3.40773105     0.17452464
H     -3.33313837    -1.67383993    -1.37322265
H     -2.30010012    -2.29666299    -2.74038290
H      0.48055277    -2.27765952    -2.34262847
H      1.79661118    -0.24612691    -1.37755614
      17
Molecule      11906 -1657.47339099   OC1CC2(CN2)C=C1
O      0.03012782     1.44959836     0.06548103
C      0.07993299     0.02945615     0.04615104
C     -1.31617420    -0.65774255     0.06644563
C     -1.20876542    -1.81754017    -0.92781474
C     -1.66625710    -3.19910031    -0.60450482
N     -2.37962388    -2.39574779    -1.61223621
C      0.01891095    -1.54190308    -1.72116577
C      0.73185993    -0.54802662    -1.19183559
H     -0.35695274     1.73347334    -0.77061650
H      0.65485752    -0.22663216     0.94449009
H     -1.62345992    -0.96893650     1.06784793
H     -2.05261749     0.07257116    -0.29171934
H     -1.13351957    -4.05995087    -1.00050384
H     -2.12975480    -3.36190397     0.36562369
H     -3.23183047    -2.01377823    -1.20750989
H      0.27192139    -2.12534290    -2.59900239
H      1.68130885    -0.17283588    -1.55672007
      16
Molecule      11907 -1595.70888897   OC1CC2(CO2)C=C1
O     -0.04974205     1.47657176    -0.04687324
C      0.07835306     0.06383390     0.03854096
C     -1.27196360    -0.70350144     0.13825583
C     -1.16617116    -1.84444049    -0.87522399
C     -1.73324838    -3.18873746    -0.67975487
O     -2.34841953    -2.26342651    -1.57582352
C      0.06450467    -1.58338342    -1.66558887
C      0.74996612    -0.55378712    -1.16884493
H     -0.49399973     1.67564571    -0.87904780
H      0.68198001    -0.09212341     0.94020536
H     -1.48517960    -1.05170442     1.15124009
H     -2.08703649    -0.03528513    -0.15688659
H     -1.26314416    -4.05397303    -1.14749291
H     -2.29005223    -3.40315551     0.23240792
H      0.33299770    -2.18993613    -2.52289469
H      1.68862536    -0.16627634    -1.54864869
      20
Molecule      11908 -1911.54444488   CC1CC2(CC2)CO1
C      0.02439097     1.55852353    -0.04516211
C      0.14147059     0.04480344    -0.07566550
C      0.87670499    -0.55217936    -1.28241142
C      1.33124641    -1.88872639    -0.72023033
C      0.70368468    -3.18342239    -1.17344413
C      2.15206238    -2.88299252    -1.48677192
C      1.56679862    -1.60906766     0.76499631
O      0.91248112    -0.37612594     1.05464486
H      1.01379183     2.02078039    -0.11831138
H     -0.59182907     1.91346457    -0.87751091
H     -0.43894928     1.88762390     0.88921828
H     -0.86648676    -0.40129845    -0.01502568
H      0.24206339    -0.64805139    -2.16745488
H      1.73576260     0.08019006    -1.54134513
H      0.49243853    -3.93869453    -0.42278347
H     -0.01323548    -3.15210844    -1.98791942
H      2.41725914    -2.64753027    -2.51251403
H      2.91490679    -3.43896451    -0.95017168
H      1.16872445    -2.41334366     1.40029562
H      2.63372058    -1.49203559     0.99952506
      19
Molecule      11909 -1786.59601443   CC1CC2(CN2)CO1
C      0.88905329     1.26979213    -0.23001020
C     -0.10497190     0.13666224     0.02876216
C     -0.13704335    -0.92700005    -1.08359520
C      0.98307538    -1.85721839    -0.64699048
C      1.42398102    -3.04484730    -1.40585466
N      2.29800147    -1.85557154    -1.31378756
C      0.97841996    -1.76861096     0.87467599
O      0.24392461    -0.59162137     1.21244807
H      1.88664886     0.87562579    -0.44933024
H      0.56546678     1.88655568    -1.07580618
H      0.96282156     1.90922561     0.65384258
H     -1.09925202     0.56075067     0.20837733
H     -1.09767594    -1.45390885    -1.07036287
H      0.01207833    -0.51566307    -2.08619492
H      1.79335202    -3.92269170    -0.88129145
H      0.93266494    -3.26224796    -2.35145720
H      2.24638537    -1.33011118    -2.18389018
H      0.47625048    -2.63112541     1.33313874
H      2.00407089    -1.71657747     1.25863705
      18
Molecule      11910 -1724.69722538   CC1CC2(CO2)CO1
C      0.71811869     1.30028776     0.04943800
C     -0.15459998     0.05454176    -0.10428982
C      0.24624772    -0.83341117    -1.29531210
C      1.32452974    -1.70125525    -0.67277482
C      2.16494686    -2.66205161    -1.38535574
O      2.68997572    -1.39182750    -0.98326922
C      0.95456780    -1.80212892     0.80360875
O     -0.03742888    -0.80885610     1.03820694
H      1.78192974     1.04283454     0.03591504
H      0.52922929     2.00537699    -0.76727516
H      0.49330688     1.79961855     0.99584698
H     -1.20818012     0.34889643    -0.15186232
H     -0.60204006    -1.45099907    -1.60922363
H      0.62111916    -0.27942976    -2.15792130
H      2.57237574    -3.52392635    -0.85683910
H      2.03965490    -2.80053972    -2.45906505
H      0.53018591    -2.78127247     1.05965999
H      1.84713304    -1.63741461     1.42122845
      22
Molecule      11911 -2099.43709514   CC1CCC2(CC2)C1
C     -0.25465968     1.49057427     0.00281385
C      0.08727179     0.00338661     0.03878652
C      0.86536480    -0.51133062    -1.18685430
C      1.38699437    -1.89145223    -0.74504876
C      1.61269735    -1.75437754     0.77204543
C      1.54993047    -2.97173880     1.65987542
C      2.86695592    -2.27072967     1.42851271
C      0.99778820    -0.41836751     1.20988342
H      0.65532346     2.09808153    -0.07085675
H     -0.88808295     1.73427313    -0.85701832
H     -0.78905123     1.80152282     0.90706846
H     -0.84725582    -0.57202697     0.10881731
H      0.25705363    -0.55322449    -2.09567133
H      1.70596493     0.16586813    -1.38979242
H      0.62861853    -2.65787365    -0.94652660
H      2.29322716    -2.19110737    -1.28067917
H      1.08336272    -2.87519630     2.63545116
H      1.39738968    -3.93830380     1.18874488
H      3.60654885    -2.76490567     0.80588205
H      3.28927419    -1.69528134     2.24694121
H      1.78441539     0.33761587     1.34235042
H      0.45921456    -0.48874521     2.16053129
      20
Molecule      11912 -1913.74574809   CC1CCC2(CC2)O1
C     -0.05727836     1.49987362    -0.01267628
C      0.19430583     0.00331338    -0.00412241
C      0.81466333    -0.58136088    -1.28328787
C      1.52687269    -1.85122129    -0.76965883
C      1.65948468    -1.58769508     0.73611981
C      1.42795149    -2.66100601     1.76760776
C      2.80349533    -2.03670855     1.58229408
O      1.15535162    -0.29895829     1.00722754
H      0.87116400     2.04059443    -0.22129182
H     -0.79347292     1.75943472    -0.77985441
H     -0.43916565     1.83356064     0.95622014
H     -0.74698923    -0.52964905     0.21795250
H      0.07201007    -0.78655122    -2.05846139
H      1.53971113     0.13154488    -1.68996597
H      0.92908110    -2.74831812    -0.95644804
H      2.49827108    -1.99873607    -1.24936951
H      0.87420096    -2.37936125     2.65633110
H      1.27363996    -3.68236397     1.43328832
H      3.58565478    -2.62990774     1.11972612
H      3.14574903    -1.35099471     2.34955008
      20
Molecule      11913 -1914.40400553   CC1CCC2(CO2)C1
C     -0.11885633     1.53419490     0.00192153
C      0.07321057     0.01969716     0.00819923
C      0.90040954    -0.53210747    -1.17190669
C      1.25784614    -1.95967325    -0.72703524
C      1.47294726    -1.83155156     0.78251239
C      1.71272508    -2.98531230     1.65507641
O      2.78478154    -2.11169847     1.29103834
C      0.82407999    -0.52285094     1.24467598
H      0.84820766     2.04984947     0.02935551
H     -0.64815967     1.86443493    -0.89829475
H     -0.69841001     1.86800946     0.86925905
H     -0.91623417    -0.45838914    -0.02825924
H      0.36166558    -0.49557079    -2.12319179
H      1.81371402     0.06604694    -1.28832638
H      0.41649952    -2.63513130    -0.92598925
H      2.14262428    -2.37647898    -1.21408956
H      1.41099221    -2.94649635     2.70193328
H      1.76066031    -3.98806095     1.22881936
H      1.62506521     0.16776981     1.53513905
H      0.17506970    -0.65126903     2.11576993
      20
Molecule      11914 -1910.82782906   CC1COC2(CC2)C1
C     -0.23007376     1.49669639    -0.03093606
C      0.08307595     0.00512220     0.03927520
C      0.92991384    -0.53003729    -1.12348795
O      1.45502678    -1.76880403    -0.67146603
C      1.64685631    -1.68559630     0.73152494
C      1.67830357    -2.99097218     1.46347133
C      2.95349296    -2.17989200     1.28115703
C      0.94752517    -0.42744621     1.24098036
H      0.69117158     2.08995331    -0.05975648
H     -0.81343223     1.74046156    -0.92540422
H     -0.80886063     1.82245959     0.83920565
H     -0.85402179    -0.56487467     0.05888507
H      0.35825325    -0.71878262    -2.03702040
H      1.74065855     0.17939705    -1.36470277
H      1.23232590    -3.04528236     2.45141713
H      1.57309344    -3.88894291     0.86459200
H      3.67763442    -2.55207467     0.56506926
H      3.37888905    -1.67857633     2.14519004
H      1.68019099     0.35510406     1.47430040
H      0.35938196    -0.60976039     2.14415820
      18
Molecule      11915 -1727.70236823   CC1OCC2(CC2)O1
C      0.02552394     1.53033960     0.04674576
C      0.20162484     0.03384905     0.15150878
O      0.56647475    -0.51304986    -1.10683588
C      1.41147995    -1.63211756    -0.85776968
C      1.65840902    -1.57656884     0.64909956
C      1.38880078    -2.73147426     1.57628676
C      2.80080592    -2.20169598     1.36668233
O      1.26169289    -0.28344765     1.03152666
H      0.96042737     1.98744096    -0.28579027
H     -0.76284711     1.76013490    -0.67424708
H     -0.25429603     1.94424965     1.01888735
H     -0.72445876    -0.45688256     0.50565553
H      0.92440121    -2.56790285    -1.16126500
H      2.33285830    -1.50953301    -1.43972219
H      0.91037726    -2.50420373     2.52229997
H      1.12911611    -3.69408522     1.14717709
H      3.50200484    -2.80082411     0.79491885
H      3.24542438    -1.63029614     2.17376173
      20
Molecule      11916 -1912.26168820   OC1CCC2(CC2)C1
O      0.05760787     1.36164989    -0.21087238
C     -0.01060514    -0.03736213     0.00399623
C      0.63674690    -0.52841389     1.31045709
C      0.00421755    -1.91497027     1.51960976
C     -1.42000060    -1.77702824     0.94813017
C     -2.17579465    -3.00069780     0.49683436
C     -2.62109848    -2.24816653     1.72722280
C     -1.47612514    -0.46520789     0.15562537
H      0.98258426     1.60085690    -0.32486338
H      0.44195581    -0.57754291    -0.84459706
H      1.73072085    -0.55246830     1.27056991
H      0.34451363     0.16033670     2.11219364
H      0.56567614    -2.67197394     0.95825776
H      0.01026121    -2.22678030     2.56829617
H     -2.78691908    -2.92697566    -0.39738256
H     -1.70466397    -3.96950246     0.63420100
H     -2.45484383    -2.70889028     2.69622324
H     -3.53219590    -1.66096131     1.66491649
H     -1.99056887     0.31964871     0.72336110
H     -1.98652843    -0.56249194    -0.80653430
      18
Molecule      11917 -1726.95751449   OC1CCC2(CO2)C1
O     -0.00798331     1.39575974    -0.10479355
C      0.00570788    -0.01427699     0.02045757
C      0.60837140    -0.54674804     1.33538677
C      0.04045319    -1.97195880     1.42759133
C     -1.36928021    -1.84510178     0.83946191
C     -2.23479257    -3.00342522     0.59689840
O     -2.47463968    -2.13185448     1.70510159
C     -1.43761099    -0.53912089     0.04607812
H      0.90363347     1.70153222    -0.14375908
H      0.54579066    -0.46814791    -0.82755568
H      1.70197424    -0.50965120     1.35428745
H      0.23360435     0.07426063     2.15742246
H      0.63833059    -2.65937886     0.81661516
H      0.00587077    -2.37426610     2.44251325
H     -2.97975364    -2.96720974    -0.19798735
H     -1.88674408    -4.00419706     0.85510519
H     -2.05472088     0.17994118     0.59543294
H     -1.86858941    -0.65601224    -0.95093638
      18
Molecule      11918 -1722.59506866   OC1COC2(CC2)C1
O      0.01060778     1.40673460    -0.06200862
C      0.01070897    -0.00742027     0.00045121
C      0.55525942    -0.59144492     1.31756277
O     -0.04290477    -1.87140392     1.41232570
C     -1.37568838    -1.73714523     0.94506904
C     -2.12653260    -3.01268090     0.75812714
C     -2.48393301    -2.07774788     1.90415489
C     -1.43463903    -0.53557633     0.00134197
H      0.91833366     1.70349798    -0.17911933
H      0.56890299    -0.43665428    -0.84365711
H      1.64093997    -0.72336528     1.33834034
H      0.25733986     0.06937423     2.14809509
H     -2.80897228    -3.09258385    -0.08166545
H     -1.60320930    -3.92867134     1.00946449
H     -2.19317269    -2.38627673     2.90211182
H     -3.41228292    -1.51816515     1.84696390
H     -2.08627090     0.25283727     0.38965524
H     -1.78128186    -0.80040133    -1.00026675
      18
Molecule      11919 -1804.43610863   CC12CC1(CC2)C#C
C      0.00649805     1.54180415     0.06134679
C      0.04756459     0.04367220     0.00141353
C     -0.83600580    -0.83471720     0.83279622
C      0.66486302    -0.96275027     1.01652821
C      1.23875569    -1.79205930    -0.14654279
C      0.62334244    -0.77767146    -1.16154125
C      1.31161718    -0.71353925     2.25746647
C      1.88108358    -0.49838910     3.29717197
H      0.95854731     1.97893056    -0.25924547
H     -0.78029185     1.94139281    -0.59033238
H     -0.19529211     1.88869182     1.07968030
H     -1.35195059    -0.34064790     1.64940317
H     -1.38734108    -1.66007184     0.38543577
H      2.32972299    -1.79052151    -0.16343354
H      0.88592440    -2.82678561    -0.20147191
H     -0.10925856    -1.17149537    -1.87392808
H      1.39224980    -0.23634489    -1.71811278
H      2.37629978    -0.31374293     4.21765515
      17
Molecule      11920 -1722.44572141   CC12CC1(CC2)C#N
C      0.00352876     1.54420623     0.05765750
C      0.04159416     0.04574777     0.00177870
C     -0.84205739    -0.82875512     0.83441904
C      0.65784653    -0.95871741     1.01796773
C      1.24851217    -1.78653636    -0.13500431
C      0.62977083    -0.77872566    -1.15508279
C      1.29585878    -0.69436226     2.26339931
N      1.82942339    -0.47020346     3.26707763
H      0.96355492     1.97758428    -0.24152186
H     -0.76613940     1.93711906    -0.61737170
H     -0.22606620     1.89750737     1.06754781
H     -1.36113376    -0.33156299     1.64710590
H     -1.38484620    -1.66328982     0.39561968
H      2.33906848    -1.77676982    -0.14579377
H      0.90231739    -2.82284742    -0.18566605
H     -0.09865854    -1.17943138    -1.86659032
H      1.39698092    -0.23427752    -1.70982134
      16
Molecule      11921 -1595.78168007   CC12CC1(CN2)C#N
C      0.00556128     1.52254657     0.01257491
C      0.03704760     0.02545671     0.02143789
C     -0.85355049    -0.83934339     0.86122263
C      0.65225592    -0.97145050     1.03270963
C      1.22683049    -1.72709481    -0.17106160
N      0.64226681    -0.71269792    -1.09483874
C      1.31772334    -0.72325374     2.26491291
N      1.86653271    -0.52235491     3.26490064
H      0.97646268     1.92581345    -0.28673534
H     -0.74658468     1.88421487    -0.69860904
H     -0.25207013     1.91432579     1.00061257
H     -1.35804611    -0.34246852     1.68348303
H     -1.40179788    -1.67122897     0.42388617
H      2.31917781    -1.71983025    -0.21025374
H      0.86658790    -2.75524128    -0.29200683
H     -0.03897809    -1.08767899    -1.75060163
      16
Molecule      11922 -1612.90829601   CC12CC1(CO2)C#C
C      0.02416404     1.50536683    -0.03615874
C      0.03104011     0.01627288     0.04822945
C     -0.86714477    -0.85077221     0.86454720
C      0.64645140    -0.98484484     1.04398592
C      1.20581440    -1.65658522    -0.21132843
O      0.52131831    -0.71706134    -1.07809181
C      1.32313277    -0.80307855     2.27659952
C      1.91034195    -0.65380402     3.31743790
H      1.00906636     1.88358196    -0.32457738
H     -0.70446060     1.84031012    -0.78318034
H     -0.25219294     1.93984720     0.92827935
H     -1.36391209    -0.36792303     1.69935681
H     -1.42307458    -1.65459005     0.38868780
H      2.29125989    -1.55095019    -0.30528502
H      0.90914639    -2.69481951    -0.39997324
H      2.42566602    -0.52194311     4.23610303
      15
Molecule      11923 -1529.94589662   CC12CC1(CO2)C#N
C      0.02675956     1.50569648    -0.03490023
C      0.02764378     0.01679482     0.04712630
C     -0.86975214    -0.84562817     0.86640790
C      0.64136855    -0.98683742     1.04546241
C      1.21459830    -1.65404730    -0.20445044
O      0.52790500    -0.71689443    -1.07131322
C      1.31290983    -0.78924685     2.28079916
N      1.86693345    -0.62230644     3.28429323
H      1.01523919     1.88091665    -0.31304681
H     -0.69267706     1.83692469    -0.79195927
H     -0.26182912     1.94269319     0.92453022
H     -1.36722046    -0.35667386     1.69723109
H     -1.42112606    -1.65721841     0.39985606
H      2.29907729    -1.54073899    -0.29312231
H      0.92328185    -2.69290180    -0.39264906
      16
Molecule      11924 -1590.88459617   CC12CC1(NC2)C#N
C     -0.05015857     1.56272814     0.03122721
C      0.02491871     0.06550998     0.00742729
C     -0.85827460    -0.82538860     0.84055714
C      0.63661371    -0.93875888     1.00461896
N      1.14273585    -1.80446431    -0.08927001
C      0.69924667    -0.77011718    -1.08950714
C      1.33931309    -0.72789979     2.22364551
N      1.93243785    -0.54853163     3.20248641
H      0.90744532     2.01629839    -0.24476006
H     -0.80928439     1.92487911    -0.67252298
H     -0.32145538     1.92715536     1.02660339
H     -1.38159941    -0.32047281     1.64582998
H     -1.37243832    -1.67919202     0.40806210
H      2.15615103    -1.85891132    -0.06213882
H      0.05497715    -1.17138049    -1.87881954
H      1.53838096    -0.23574944    -1.54620695
      16
Molecule      11925 -1609.66156201   CC12CC1(OC2)C#C
C     -0.03385358     1.56067735     0.01822622
C      0.01488297     0.06320161     0.00038121
C     -0.88393987    -0.83019399     0.82325597
C      0.61123686    -0.94125515     0.99271356
O      1.15060017    -1.75772237    -0.05904321
C      0.70303777    -0.79913438    -1.05432450
C      1.32817981    -0.78495942     2.20745657
C      1.93358708    -0.64475450     3.23810410
H      0.92738502     1.99361701    -0.27841234
H     -0.80093201     1.94056676    -0.66725021
H     -0.27328969     1.93120839     1.01966252
H     -1.40731536    -0.32889776     1.63101606
H     -1.40919037    -1.66920610     0.37415345
H      0.07478883    -1.26175164    -1.82466718
H      1.56223623    -0.30432332    -1.52281794
H      2.46958798    -0.52728540     4.14717965
      15
Molecule      11926 -1525.39645297   CC12CC1(OC2)C#N
C     -0.03604058     1.56514189     0.01726363
C      0.01108657     0.06741823     0.00269079
C     -0.88594460    -0.82336136     0.82894371
C      0.60843690    -0.93807659     0.98974524
O      1.15893436    -1.75022774    -0.04610181
C      0.70719625    -0.79662464    -1.05007419
C      1.32515705    -0.76527921     2.21098972
N      1.89367862    -0.60272908     3.20594407
H      0.93067152     1.99627489    -0.26164726
H     -0.78910087     1.93731091    -0.68697437
H     -0.29868074     1.94008145     1.01080911
H     -1.40713313    -0.31902732     1.63627549
H     -1.40708212    -1.66939897     0.38946801
H      0.08135102    -1.26709834    -1.81593370
H      1.56617379    -0.30199760    -1.51651370
      17
Molecule      11927 -1680.80231052   CC12CCC1(N2)C#C
C      0.01329163     1.54278901     0.00857291
C     -0.05214578     0.04858193     0.07554194
C     -1.31993597    -0.81739826    -0.02523755
C     -0.69389148    -1.82583999     0.99001469
C      0.56154684    -0.93448675     1.06676082
N      1.12686923    -0.72965137    -0.27499941
C      1.37302139    -0.73039897     2.22016364
C      2.02061768    -0.56796531     3.22131823
H      1.00079893     1.89215432     0.31950092
H     -0.16381253     1.89314711    -1.01544025
H     -0.74271167     1.99912111     0.65576523
H     -2.20985323    -0.32646575     0.37604884
H     -1.55134047    -1.19238564    -1.02813733
H     -1.24385161    -1.86752757     1.93193043
H     -0.51391477    -2.84793255     0.64091560
H      0.92571992    -1.51440022    -0.89434806
H      2.60596037    -0.42297563     4.09506780
      16
Molecule      11928 -1597.81230071   CC12CCC1(N2)C#N
C      0.01152343     1.54616168     0.00907488
C     -0.04942405     0.05179863     0.06959445
C     -1.31805155    -0.81793947    -0.01653299
C     -0.68933080    -1.82032095     1.00371745
C      0.56745452    -0.93348743     1.05531444
N      1.12921791    -0.72345102    -0.28076333
C      1.39364714    -0.71440526     2.20243005
N      2.02520992    -0.54083566     3.15631181
H      1.00478538     1.89884490     0.29629578
H     -0.19112022     1.89501789    -1.01028505
H     -0.73150528     1.99715005     0.67392485
H     -2.20530270    -0.32337447     0.38450054
H     -1.55101117    -1.20018987    -1.01538580
H     -1.23069946    -1.84839776     1.95069496
H     -0.51419147    -2.84582252     0.66480832
H      0.93946186    -1.51223016    -0.89796825
      16
Molecule      11929 -1617.64975756   CC12CCC1(O2)C#C
C      0.03503390     1.53986518    -0.00048403
C     -0.08932795     0.05852588     0.13169292
C     -1.33597740    -0.82811265    -0.04370780
C     -0.71425948    -1.84513236     0.97213584
C      0.50138226    -0.90832594     1.10095849
O      1.03233659    -0.75113374    -0.23312303
C      1.36770126    -0.72745759     2.21382205
C      2.06811422    -0.59369878     3.18281864
H      0.99797427     1.87530711     0.39278480
H     -0.03038999     1.83872902    -1.05290723
H     -0.76693348     2.04695400     0.54495061
H     -2.25139918    -0.36568070     0.33303839
H     -1.49906227    -1.18636229    -1.06268490
H     -1.28871741    -1.92678592     1.89675610
H     -0.47624971    -2.84154675     0.59456283
H      2.69654771    -0.47375341     4.03043893
      15
Molecule      11930 -1533.26102914   CC12CCC1(O2)C#N
C      0.03456550     1.54391626     0.00210228
C     -0.08794024     0.06245110     0.12700509
C     -1.33642689    -0.82696240    -0.03003022
C     -0.70759686    -1.84296059     0.98386776
C      0.51049762    -0.91120616     1.08327123
O      1.03208397    -0.74834540    -0.24424629
C      1.39544989    -0.71284161     2.18787915
N      2.07962131    -0.56066630     3.10825807
H      1.00966003     1.87820754     0.36466714
H     -0.06540703     1.84525339    -1.04650025
H     -0.75002582     2.04675083     0.57515367
H     -2.24657835    -0.36160149     0.35409786
H     -1.50780553    -1.18833944    -1.04586138
H     -1.26844551    -1.91332006     1.91724606
H     -0.47779286    -2.84244411     0.61098974
      15
Molecule      11931 -1469.09944096   NC12CC1(NC2)C#N
N     -0.07381981     1.46487046    -0.23549569
C     -0.02928189     0.06522084    -0.06778025
C     -0.36868347    -0.83751228    -1.21922823
C     -1.19368959    -0.95893621     0.03653668
N     -0.42723963    -1.79376389     0.99368093
C      0.64548055    -0.74159493     1.05408099
C     -2.60045505    -0.77945174     0.11394222
N     -3.74476569    -0.62899648     0.21506508
H     -0.05229221     1.96464986     0.64599345
H      0.67651111     1.80725878    -0.82599145
H     -0.85734530    -0.32567228    -2.04087714
H      0.26391931    -1.68010941    -1.48412527
H     -0.91624992    -1.85531328     1.88145364
H      1.65428451    -1.12381874     0.86314617
H      0.64219790    -0.18930392     2.00065861
      14
Molecule      11932 -1403.30821068   NC12CC1(OC2)C#N
N     -0.07410431     1.46824920    -0.21294198
C     -0.01504218     0.06797484    -0.07476972
C     -0.34033430    -0.83402176    -1.23759819
C     -1.16063446    -0.95931467     0.01973838
O     -0.46152590    -1.74227237     0.98713065
C      0.61726172    -0.76893022     1.04377510
C     -2.57440310    -0.81894103     0.11141015
N     -3.72218846    -0.68840710     0.18472750
H     -0.10568762     1.94889202     0.67884367
H      0.69562698     1.83574308    -0.76110118
H     -0.83274329    -0.32253879    -2.05758648
H      0.30329711    -1.66681243    -1.50659853
H      1.59741311    -1.22070033     0.85455579
H      0.61937167    -0.25786519     2.01429332
      16
Molecule      11933 -1616.17071774   OC12CC1(CC2)C#C
O      0.05497050     1.40914073     0.12485334
C     -0.00276330     0.03646851     0.07334832
C     -0.29264546    -0.76946240    -1.14194677
C     -1.20708291    -0.96974613     0.07032628
C     -0.46084081    -1.82772799     1.10558883
C      0.70421228    -0.78611972     1.13917681
C     -2.60695415    -0.75239106     0.01004992
C     -3.79506652    -0.55252139    -0.01837293
H     -0.22840357     1.77280503    -0.71976819
H     -0.76949470    -0.22566939    -1.95341979
H      0.36281180    -1.57560225    -1.47129865
H     -0.99166954    -1.89841295     2.05582270
H     -0.19740115    -2.83541359     0.76856635
H      1.70948591    -1.13891374     0.88636338
H      0.74370310    -0.25257873     2.09086988
H     -4.84244499    -0.38326500    -0.04619395
      15
Molecule      11934 -1534.07992900   OC12CC1(CC2)C#N
O      0.05681644     1.40274192     0.12029115
C      0.00537276     0.03603979     0.06323210
C     -0.29305442    -0.76911515    -1.14861174
C     -1.20420557    -0.97312925     0.06262842
C     -0.47210152    -1.82451048     1.10946855
C      0.69805854    -0.78857171     1.13901694
C     -2.60248983    -0.73754306    -0.00585851
N     -3.74063796    -0.52250018    -0.04932575
H     -0.20492211     1.77662361    -0.72738628
H     -0.76540358    -0.22334939    -1.96140031
H      0.35210585    -1.58361715    -1.47532753
H     -1.00732344    -1.88424817     2.05750344
H     -0.21451159    -2.83537906     0.77991343
H      1.70117251    -1.14841529     0.89101041
H      0.73637726    -0.24815293     2.08639404
      15
Molecule      11935 -1485.81817574   OC12CC1(NC2)C#C
O     -0.03002154     1.45170830     0.05069852
C     -0.03467788     0.07604944     0.03970178
C     -0.30114204    -0.75600319    -1.17739031
C     -1.19867438    -0.94136416     0.03451665
N     -0.46439184    -1.82244934     0.98266006
C      0.59478451    -0.76379421     1.14825990
C     -2.60723878    -0.79737685     0.03329883
C     -3.80494666    -0.67670932     0.07118107
H      0.38539661     1.76876508    -0.75795703
H     -0.77261110    -0.21370510    -1.99145734
H      0.35643104    -1.57240140    -1.46729690
H     -0.99832130    -1.91573607     1.84178361
H      1.61649163    -1.12731132     0.99195793
H      0.53277478    -0.24653748     2.11039183
H     -4.86115600    -0.57155147     0.09239496
      14
Molecule      11936 -1402.26779998   OC12CC1(NC2)C#N
O      0.04782082     1.43403981     0.08159792
C     -0.00766659     0.06628643     0.04471959
C     -0.29603834    -0.75781140    -1.16685178
C     -1.18575088    -0.95216156     0.04957566
N     -0.45830495    -1.82976354     0.99557274
C      0.60824635    -0.77761083     1.15573081
C     -2.59535417    -0.79185750     0.04383154
N     -3.74493844    -0.64722833     0.06400556
H      0.14847872     1.77701646    -0.81212464
H     -0.77318708    -0.21354118    -1.97752422
H      0.34605356    -1.58210957    -1.46884297
H     -0.98461708    -1.93214513     1.85811510
H      1.62675546    -1.14630897     0.99760497
H      0.54899594    -0.25604900     2.11520238
      14
Molecule      11937 -1420.40094110   OC12CC1(OC2)C#C
O     -0.07715367     1.44843791     0.07399468
C     -0.04120210     0.07638837     0.03429040
C     -0.29496208    -0.75324675    -1.19455164
C     -1.17900500    -0.95041933     0.02511943
O     -0.49383295    -1.78145803     0.97420513
C      0.55907422    -0.79122529     1.13309844
C     -2.59221289    -0.85498671     0.04590968
C     -3.79212055    -0.76781812     0.06545356
H      0.42582968     1.79404770    -0.67086299
H     -0.77620117    -0.21161200    -2.00330638
H      0.37672976    -1.55517400    -1.49110562
H      1.55748763    -1.21322208     0.97094904
H      0.50026406    -0.31685566     2.11870460
H     -4.85102888    -0.69228994     0.08699765
      13
Molecule      11938 -1335.83964759   OC12CC1(OC2)C#N
O     -0.03557964     1.43777225     0.09950222
C     -0.02359497     0.07142771     0.03855251
C     -0.28668233    -0.74997078    -1.19003278
C     -1.16365166    -0.96331225     0.03010061
O     -0.49286878    -1.78862738     0.97869967
C      0.56549948    -0.80011907     1.14132640
C     -2.58243035    -0.85826406     0.04563206
N     -3.73497797    -0.75109378     0.04767055
H      0.28561233     1.79773523    -0.73349836
H     -0.77352562    -0.20521811    -1.99421805
H      0.37712624    -1.55423102    -1.49712234
H      1.56161309    -1.22539373     0.98120680
H      0.50131946    -0.32672518     2.12607135
      18
Molecule      11939 -1781.42784644   CC12CC1(CC2)C=O
C      0.00010740     1.45813300     0.29542831
C      0.02240942    -0.02150609     0.05041268
C     -0.84920664    -0.97317259     0.78532129
C      0.64461306    -1.13704222     0.98052300
C      1.27085735    -1.81254950    -0.24173086
C      0.65487896    -0.71452721    -1.16677142
C      1.27879979    -0.87562965     2.27369854
O      0.77151382    -0.24509191     3.17796988
H      0.93860968     1.92998359    -0.01482990
H     -0.81362921     1.93298765    -0.26630322
H     -0.15326849     1.66934877     1.35778825
H     -1.35797546    -0.56875114     1.65401457
H     -1.38398389    -1.76113223     0.25873390
H      2.36351930    -1.78229513    -0.23110732
H      0.95368317    -2.84376484    -0.42751471
H     -0.05094031    -1.05632954    -1.93090473
H      1.41888284    -0.10131101    -1.65009582
H      2.31539981    -1.27425307     2.36953395
      16
Molecule      11940 -1589.65718765   CC12CC1(CO2)C=O
C      0.03343024     1.43946728     0.20377962
C      0.01736052    -0.04740471     0.08761957
C     -0.87351708    -0.98890070     0.80139808
C      0.62733409    -1.16591104     0.99615001
C      1.23557022    -1.66772748    -0.30513201
O      0.56511181    -0.64230282    -1.08571956
C      1.28846639    -0.96920341     2.28496482
O      0.76532717    -0.46294577     3.25455661
H      1.01011995     1.84306839    -0.07664070
H     -0.72259207     1.87860316    -0.45706000
H     -0.19471824     1.73591567     1.23097155
H     -1.36441861    -0.59810801     1.68645278
H     -1.41829742    -1.74543554     0.24324783
H      2.32293278    -1.53676813    -0.35774086
H      0.96590469    -2.67799224    -0.63308741
H      2.35373899    -1.29384427     2.31277430
      16
Molecule      11941 -1587.21178325   CC12CC1(OC2)C=O
C     -0.02859046     1.49202823     0.24987018
C     -0.00270367     0.00868203     0.03805559
C     -0.90908410    -0.95766561     0.74136592
C      0.57840624    -1.10593989     0.93664454
O      1.17274456    -1.78693955    -0.16568020
C      0.74149501    -0.73621501    -1.07284545
C      1.28890501    -0.97400264     2.21263003
O      0.84221880    -0.38060677     3.16947909
H      0.92471869     1.95224986    -0.02993167
H     -0.81930344     1.96188955    -0.34672240
H     -0.21903882     1.72369248     1.30197450
H     -1.43312418    -0.55079318     1.59987472
H     -1.41927527    -1.74848992     0.19817037
H      0.14751777    -1.12676035    -1.90715933
H      1.60641290    -0.18352109    -1.45717509
H      2.29664280    -1.44255569     2.22051200
      17
Molecule      11942 -1658.25966035   CC12CCC1(N2)C=O
C      0.03608609     1.53123814     0.04788591
C     -0.03278593     0.03369414     0.07608543
C     -1.31770490    -0.80901285    -0.02831776
C     -0.71384095    -1.84327612     0.97487769
C      0.55891487    -0.99747949     1.05613979
N      1.13593488    -0.74263946    -0.26879831
C      1.38701391    -0.76176787     2.24906046
O      1.12562103    -1.19795607     3.34609476
H      1.04235338     1.87940494     0.29094433
H     -0.21421476     1.90063980    -0.95418653
H     -0.67428209     1.97349544     0.75330004
H     -2.19653529    -0.30060848     0.37458330
H     -1.55345882    -1.16648366    -1.03644366
H     -1.24769152    -1.87629667     1.92550938
H     -0.57256289    -2.86678656     0.61367768
H      0.94813523    -1.50868647    -0.91419283
H      2.27974536    -0.12639528     2.06219400
      16
Molecule      11943 -1593.87216876   CC12CCC1(O2)C=O
C      0.06842962     1.52363530     0.04252641
C     -0.06698183     0.03770584     0.13416784
C     -1.33920583    -0.81380614    -0.04125473
C     -0.73864608    -1.86955341     0.94840291
C      0.50165517    -0.98640427     1.07947566
O      1.03510361    -0.77358749    -0.24178006
C      1.39892719    -0.78293249     2.22730850
O      1.21226120    -1.27045006     3.31693512
H      1.06242445     1.84703722     0.35962333
H     -0.08108094     1.84980007    -0.99329826
H     -0.68300000     2.02147170     0.66253636
H     -2.23570326    -0.32926768     0.35173941
H     -1.52140584    -1.14476788    -1.06630228
H     -1.29397866    -1.94453964     1.88422061
H     -0.54886265    -2.86796337     0.55017457
H      2.26636546    -0.12267709     2.01068309
      16
Molecule      11944 -1594.83225824   OC12CC1(CC2)C=O
O     -0.31260130     1.26681248    -0.09268955
C     -0.04622898    -0.06985957    -0.03631508
C     -0.20346638    -0.99976158    -1.16558958
C     -1.13667193    -1.24298125     0.02130255
C     -0.36179830    -1.87246945     1.18106273
C      0.66766255    -0.69040271     1.15932508
C     -2.52288949    -0.83171474    -0.04291441
O     -2.93121034     0.00274402    -0.83882020
H     -1.09541112     1.38485909    -0.65457915
H     -0.70652367    -0.59130112    -2.03584531
H      0.53953736    -1.76672802    -1.37590889
H     -0.93402379    -1.90976298     2.11074906
H      0.05032173    -2.86705730     0.98299760
H      1.72002907    -0.94522081     1.00104631
H      0.58214241    -0.05520751     2.04223196
H     -3.19714040    -1.25151068     0.73428064
      15
Molecule      11945 -1463.04271956   OC12CC1(NC2)C=O
O     -0.15602554     1.35800955    -0.03887063
C     -0.05406081    -0.00356473    -0.00943965
C     -0.24028545    -0.92351359    -1.15331508
C     -1.13940991    -1.16412736     0.04505585
N     -0.35581900    -1.86042994     1.08090345
C      0.58549625    -0.69225339     1.18897436
C     -2.58457823    -1.00238235     0.00290361
O     -3.18606047    -0.45549900    -0.89953970
H     -0.35482889     1.64449098    -0.93681786
H     -0.78279925    -0.50073472    -1.99511195
H      0.49682889    -1.68640304    -1.39522462
H     -0.89465681    -1.96065575     1.93676528
H      1.64411019    -0.95959883     1.09990767
H      0.43294912    -0.10246506     2.09758091
H     -3.11794213    -1.38408955     0.90426612
      14
Molecule      11946 -1398.48391788   OC12CC1(OC2)C=O
O     -0.16751109     1.37149110     0.01315307
C     -0.05365841     0.01108404    -0.00054460
C     -0.20722230    -0.89030222    -1.17166770
C     -1.10802237    -1.14933773     0.02259816
O     -0.40096754    -1.81935335     1.06069220
C      0.54872148    -0.72761281     1.18500104
C     -2.56673410    -1.08382001     0.00388225
O     -3.20433729    -0.56621291    -0.88831508
H     -0.26999625     1.69366187    -0.88824018
H     -0.75384763    -0.46063148    -2.00746077
H      0.54588404    -1.63277235    -1.42616771
H      1.58833785    -1.06205913     1.09623068
H      0.40133725    -0.18888092     2.12677090
H     -3.04775851    -1.51936248     0.90546668
      20
Molecule      11947 -1894.73472122   CC12CC1(CO)CC2
C      0.06385444     1.53355394     0.01495821
C     -0.00526517     0.03366980     0.07213610
C      1.15630374    -0.85825881    -0.27548465
C      0.55138534    -0.96777304     1.10130180
C      1.34517426    -0.73495543     2.34572613
O      2.11178686    -1.90490894     2.62098790
C     -0.73380719    -1.80036821     1.01344080
C     -1.30337360    -0.78322758    -0.02865246
H      1.05379417     1.90218979     0.30329978
H     -0.13594381     1.89678993    -1.00104095
H     -0.67436330     1.99719176     0.68001638
H      1.04446508    -1.67161269    -0.99004029
H      2.12435000    -0.36701230    -0.31448365
H      1.99825150     0.14323845     2.21002193
H      0.66638195    -0.50961279     3.18499524
H      2.54102167    -1.78403173     3.47356021
H     -0.61050277    -2.83543652     0.67993161
H     -1.30454672    -1.80278047     1.94599683
H     -2.17399310    -0.24318418     0.35360140
H     -1.54775422    -1.17322034    -1.02276518
      18
Molecule      11948 -1704.84282578   CC12CC1(CO)CO2
C     -0.01101444     1.48114681    -0.04050989
C      0.04920062    -0.00595884     0.08945078
C      1.21286351    -0.89636925    -0.23015628
C      0.55415769    -0.97517851     1.14519926
C      1.29563934    -0.78934867     2.43200377
O      1.94274540    -1.97839918     2.87221834
C     -0.79774558    -1.65795068     0.96977560
O     -1.17430473    -0.73412924    -0.08784688
H      0.95999131     1.92991598     0.18700086
H     -0.27897981     1.75946754    -1.06611038
H     -0.76219023     1.90498854     0.63281666
H      1.09222818    -1.70077731    -0.95128422
H      2.18539295    -0.41106815    -0.23723816
H      2.01262234     0.04172748     2.32942897
H      0.60426915    -0.52172057     3.23903101
H      2.50637757    -2.27858990     2.15106353
H     -0.80829275    -2.70171221     0.63527696
H     -1.45865710    -1.54173202     1.83721557
      18
Molecule      11949 -1704.38223383   CC12CC1(CO)OC2
C      0.01953203     1.54854396     0.00867253
C      0.05449666     0.04945900     0.06428687
C      1.25609913    -0.80102785    -0.31823086
C      0.65081189    -0.94181673     1.04598402
C      1.33627791    -0.86718264     2.37208463
O      1.96843568    -2.09331607     2.71032852
O     -0.49285708    -1.81284489     0.97272182
C     -1.16681521    -0.86834832     0.09769459
H      0.99332734     1.97726285     0.26532011
H     -0.23561679     1.90084711    -0.99814462
H     -0.72167920     1.95967355     0.70324027
H      1.16384456    -1.61607676    -1.03148151
H      2.19540493    -0.25716866    -0.35921049
H      2.12331738    -0.10696352     2.34172803
H      0.60900697    -0.57166489     3.14417662
H      1.28800668    -2.77501687     2.67740323
H     -2.03116621    -0.42358153     0.60620051
H     -1.48970514    -1.32860093    -0.84416362
      19
Molecule      11950 -1771.90099768   CC12CCC1(CO)N2
C     -0.30745500     1.28617241     0.42896885
C      0.13630256    -0.10359712     0.08988751
C      0.64663358    -0.61544893    -1.26614226
C      1.55246295    -1.64063257    -0.49889474
C      0.98960276    -1.08827591     0.81767406
C      1.71355416    -1.01752809     2.13445388
O      0.94823790    -0.37930356     3.15349325
N     -0.47956969    -1.29908716     0.74438959
H      0.39390513     2.02851357     0.03205256
H     -1.29426107     1.50227487     0.00131212
H     -0.36155163     1.41984980     1.51321676
H     -0.11770931    -1.03764804    -1.92331922
H      1.22993119     0.12936717    -1.81344922
H      1.35766241    -2.70075197    -0.68009534
H      2.61843932    -1.43687836    -0.63130055
H      2.02066734    -2.02800860     2.44582286
H      2.63175989    -0.42892943     2.01912624
H      0.41420813    -1.05051233     3.58767490
H     -0.84754449    -0.94899479     1.63132858
      18
Molecule      11951 -1712.78207559   CC12CCC1(CO)O2
C     -0.20679680     1.43366436     0.13611806
C      0.19564588    -0.00264706     0.04417594
C      0.65155904    -0.78843499    -1.19995450
C      1.44955981    -1.74932553    -0.25152353
C      0.95671050    -0.90812014     0.93536061
C      1.54530826    -0.73937863     2.29976310
O      1.33430930    -1.88929021     3.10588401
O     -0.48874337    -0.95282874     0.87978778
H      0.53928656     2.07715932    -0.34099679
H     -1.16436167     1.59621706    -0.37182381
H     -0.32145599     1.74028471     1.17895927
H     -0.15870636    -1.23097849    -1.78421370
H      1.30403281    -0.21076744    -1.85964901
H      1.14029700    -2.79627740    -0.23431173
H      2.53018830    -1.69053996    -0.40305063
H      2.63050841    -0.60922974     2.23153066
H      1.12497109     0.16377880     2.76779206
H      0.38352767    -2.04874717     3.11112683
      22
Molecule      11952 -2084.63100922   CCC12CC1(C)CC2
C      0.05641158     1.50231246    -0.24986667
C      0.00866328     0.01724622     0.13825093
C     -1.38915385    -0.53968311     0.16255500
C     -2.10716054    -1.01181514    -1.07851400
C     -1.90309986    -1.98610702     0.05446475
C     -1.16523871    -3.28478074    -0.10504576
C     -2.95534569    -1.70619514     1.13716848
C     -2.43720274    -0.23539999     1.24496135
H      1.08351202     1.88073766    -0.24723678
H     -0.36045007     1.65914363    -1.25009815
H     -0.52518842     2.11178249     0.45005400
H      0.62003067    -0.56276596    -0.56508713
H      0.47230794    -0.11382835     1.12580606
H     -3.10134817    -0.64186199    -1.32544629
H     -1.47084980    -1.17426042    -1.94441848
H     -0.32375446    -3.18481879    -0.79887108
H     -0.76795118    -3.64155995     0.85269010
H     -1.82290693    -4.06923477    -0.50055330
H     -4.00120391    -1.84375167     0.84050858
H     -2.78034968    -2.27366267     2.05541949
H     -1.99148822    -0.02507831     2.22138057
H     -3.15513078     0.55938698     1.01459192
      20
Molecule      11953 -1893.85934551   CCC12CC1(C)CO2
C     -0.03642415     1.52461017    -0.16446983
C     -0.00786674     0.01520227     0.11604924
C     -1.37237670    -0.59713167     0.06293566
C     -2.11797087    -1.05775055    -1.15839001
C     -1.92319537    -2.01033050     0.01218241
C     -1.27532982    -3.35933364    -0.09104987
C     -2.84003460    -1.54441398     1.13946724
O     -2.31956090    -0.19101657     1.06717394
H      0.96590163     1.95648627    -0.08881379
H     -0.42162058     1.72993187    -1.16833074
H     -0.68341618     2.03562900     0.55419177
H      0.63267171    -0.49332201    -0.61441307
H      0.42770829    -0.16847593     1.10596660
H     -3.09572438    -0.63881046    -1.38395933
H     -1.50445777    -1.28583939    -2.02561158
H     -0.45910141    -3.35106024    -0.82069376
H     -0.85952032    -3.67985149     0.87110635
H     -1.99249269    -4.12374072    -0.41479637
H     -3.92367380    -1.58497046     0.97202907
H     -2.60075878    -1.99719704     2.11002829
      20
Molecule      11954 -1893.64599229   CCC12CC1(C)OC2
C      0.03916640     1.54620455    -0.21995598
C      0.01798362     0.04823303     0.11850242
C     -1.36723475    -0.53477085     0.12635122
C     -2.11045739    -0.99611727    -1.12048220
C     -1.89870157    -1.95226071     0.01774373
C     -1.28399566    -3.31194691    -0.04489535
O     -2.90383583    -1.72592235     1.02007086
C     -2.39929257    -0.38256512     1.24135568
H      1.06153591     1.93655866    -0.22141999
H     -0.39629972     1.73030445    -1.20734270
H     -0.53732571     2.12526422     0.50945487
H      0.63371549    -0.49745759    -0.60753046
H      0.48818187    -0.11193261     1.09803794
H     -3.11287972    -0.63792241    -1.34235671
H     -1.47473858    -1.14927444    -1.98830502
H     -0.48077346    -3.33799382    -0.78699007
H     -0.87418444    -3.60422857     0.92702774
H     -2.03348646    -4.05742149    -0.33480112
H     -1.95231095    -0.29892246     2.24032135
H     -3.17909674     0.38003605     1.12331531
      20
Molecule      11955 -1897.29307732   CCC12CC1(O)CC2
C      0.16217556     1.46627316     0.23069851
C     -0.13938072    -0.00641887    -0.07975752
C      0.56266483    -0.51114095    -1.30964895
C      2.01693303    -0.95064061    -1.30609611
C      0.94987703    -1.92452066    -1.72811137
O      0.70348643    -3.09925915    -1.03591900
C      0.51552451    -1.66502492    -3.17285196
C      0.16167480    -0.19529345    -2.76153860
H      1.23269587     1.61986388     0.40198126
H     -0.13647977     2.11554635    -0.59939203
H     -0.37514906     1.79981822     1.12404986
H      0.14619309    -0.63180430     0.77488849
H     -1.22272342    -0.13789275    -0.20431359
H      2.73306374    -0.54478263    -2.01909046
H      2.42092748    -1.14195226    -0.31598057
H      1.48109980    -3.66358336    -1.10652870
H      1.27393555    -1.80260667    -3.95168303
H     -0.37471660    -2.23998179    -3.43790850
H     -0.90357551     0.02392498    -2.87283509
H      0.73583312     0.59558592    -3.25503406
      18
Molecule      11956 -1705.35989359   CCC12CC1(O)CO2
C      0.14339176     1.49703175     0.10414978
C     -0.11477126    -0.00472686    -0.08144461
C      0.63228094    -0.57411288    -1.24455359
C      2.07877781    -1.01939366    -1.27009256
C      0.98110023    -1.95675837    -1.73437130
O      0.72161271    -3.18822453    -1.16756330
C      0.45478870    -1.48789183    -3.08718819
O      0.25270768    -0.14588802    -2.56545218
H      1.20172799     1.69229366     0.30459304
H     -0.13506973     2.04989567    -0.79764063
H     -0.44042511     1.89302681     0.94029869
H      0.17573836    -0.55711254     0.81952698
H     -1.18638012    -0.18214094    -0.23212451
H      2.78078427    -0.57405813    -1.97080479
H      2.48437309    -1.27920387    -0.29629750
H      1.49982861    -3.74554992    -1.27812909
H      1.13308797    -1.50472208    -3.94888334
H     -0.50239387    -1.95252587    -3.35057455
      20
Molecule      11957 -1901.82746075   CCC12CCC1(C)O2
C      0.30009331     1.46424603    -0.18887699
C     -0.17734272     0.02854608     0.07441953
C      0.41315834    -0.55129694     1.32255220
C      0.09034572    -0.20622653     2.78955791
C      0.56383141    -1.64748976     3.18457366
C      0.86281528    -1.91080929     1.69762369
C      0.88741744    -3.21818352     0.97459472
O      1.81180931    -0.90234606     1.30290254
H      1.38904070     1.49367338    -0.28742922
H     -0.13877253     1.86017176    -1.10937403
H      0.01850491     2.13289963     0.63121647
H     -1.27150252     0.00774148     0.15705051
H      0.09193643    -0.61217096    -0.77279821
H      0.65938612     0.62870269     3.20533370
H     -0.97576003    -0.04853958     2.97344680
H      1.43004852    -1.71756300     3.84726556
H     -0.24827282    -2.26348008     3.57975630
H     -0.01660647    -3.79813428     1.18749759
H      0.95937267    -3.06279820    -0.10519544
H      1.75109078    -3.81647378     1.28754255
      20
Molecule      11958 -1891.34805262   COC12CC1(C)CC2
C      0.04500326     1.29344514    -0.27319286
O     -0.00705420    -0.03436804     0.21961917
C     -1.27121493    -0.58430371     0.19377321
C     -1.89481133    -1.09533401    -1.08064655
C     -1.62786819    -2.05732857     0.06336119
C     -0.75695637    -3.27141473    -0.07662731
C     -2.73866494    -1.87576260     1.11183083
C     -2.34091428    -0.36883411     1.27076549
H      1.08920178     1.61131791    -0.22771912
H     -0.30603572     1.34928950    -1.31317948
H     -0.56118251     1.97839036     0.33658611
H     -2.91085282    -0.83073448    -1.36938471
H     -1.19676427    -1.18429361    -1.90786705
H      0.10830326    -3.06183112    -0.71323939
H     -0.38123352    -3.60436248     0.89771194
H     -1.30668025    -4.10821620    -0.52441511
H     -3.75774012    -2.07443396     0.76363613
H     -2.56222210    -2.45046769     2.02470280
H     -1.90148934    -0.16409101     2.24994521
H     -3.11371398     0.37842298     1.06208861
      18
Molecule      11959 -1698.97937731   COC12CC1(C)OC2
C      0.19602719     1.33231743     0.19541588
O     -0.20404760     0.00874365    -0.12955489
C      0.49081617    -0.53837756    -1.18006251
C      1.93255978    -1.00885976    -1.08493358
C      0.83415320    -1.97828186    -1.45809961
C      0.52988937    -3.28577268    -0.80756984
O      0.53525395    -1.83333861    -2.85824877
C      0.08124478    -0.46800384    -2.65027970
H      1.26562718     1.37698465     0.44044429
H     -0.00452268     2.03146054    -0.62829320
H     -0.38812929     1.63520368     1.06694715
H      2.67968248    -0.71810898    -1.81920055
H      2.28828778    -1.10536023    -0.06316766
H      0.68218259    -3.21547227     0.27294320
H     -0.50655873    -3.58115643    -0.99649108
H      1.18678476    -4.07267324    -1.19465254
H     -1.00413396    -0.39339610    -2.78424048
H      0.59363063     0.24621472    -3.30546676
      18
Molecule      11960 -1701.91674913   COC12CC1(O)CC2
C      0.19087712     1.27999325     0.20666444
O     -0.19917236    -0.04735390    -0.10776652
C      0.45039004    -0.57112083    -1.20198324
C      1.88992122    -1.07199269    -1.11360537
C      0.79379613    -2.02462873    -1.51795683
O      0.51731896    -3.23682206    -0.91640923
C      0.42216552    -1.81350832    -2.97985365
C      0.07372752    -0.31571730    -2.66440156
H      1.26754302     1.34067910     0.41883050
H     -0.04415053     1.97631627    -0.61027130
H     -0.36975193     1.57585395     1.09621840
H      2.67226593    -0.75160946    -1.80177399
H      2.22000371    -1.19574392    -0.08414060
H      0.82035266    -3.20738821    -0.00324364
H      1.21794205    -1.99389233    -3.70923899
H     -0.46164431    -2.39004145    -3.26024047
H     -0.99139175    -0.10723486    -2.78776378
H      0.65507704     0.44294189    -3.19895675
      18
Molecule      11961 -1707.47773804   OCC12CC1(O)CC2
O      0.02348224     1.28744656    -0.47083493
C      0.02657354    -0.03184696     0.06918202
C     -1.37828325    -0.53392651     0.12299386
C     -2.10069860    -1.03196289    -1.11534676
C     -1.91224966    -1.96209310     0.04790797
O     -1.17040375    -3.12890039    -0.04503916
C     -2.93503189    -1.67732544     1.15228949
C     -2.42228461    -0.19694489     1.19711221
H      0.92298364     1.62611888    -0.42668423
H      0.63102270    -0.71625371    -0.54723647
H      0.45953095    -0.03717441     1.08277832
H     -3.08058649    -0.64045359    -1.38123481
H     -1.44624641    -1.23169511    -1.95842485
H     -1.59601783    -3.70960874    -0.68497020
H     -3.98911667    -1.84068358     0.90279762
H     -2.69848333    -2.21957102     2.07060463
H     -1.97719894     0.06342999     2.16068170
H     -3.14745142     0.57552574     0.92485216
      16
Molecule      11962 -1515.79367556   OCC12CC1(O)CO2
O      0.01440551     1.44012443    -0.26793221
C      0.02653777     0.08143342     0.14636185
C     -1.32288393    -0.55121004     0.05051311
C     -2.00779663    -1.06810392    -1.19150364
C     -1.87499947    -1.95581615     0.02852249
O     -1.21827169    -3.16833201     0.04370877
C     -2.83250266    -1.47117436     1.11552254
O     -2.31775526    -0.11519971     0.99427080
H     -0.61716120     1.90001005     0.29594943
H      0.72405663    -0.44245124    -0.51402331
H      0.39846597    -0.01667384     1.17735059
H     -2.96739326    -0.65942554    -1.49736046
H     -1.32820200    -1.33041841    -1.99716154
H     -1.64491817    -3.75534493    -0.59007348
H     -3.91097122    -1.52811760     0.92657205
H     -2.59712366    -1.88996069     2.10033123
      22
Molecule      11963 -2083.33394715   CC1(C)CCC11CC1
C     -0.45002486     1.45321651     0.18920758
C     -0.01583781     0.00139184     0.01365662
C     -1.17657107    -0.85862099    -0.49526821
C      1.28957676    -0.21774015    -0.82354342
C      1.85182406    -1.14513463     0.29096067
C      0.72472355    -0.65842345     1.20891587
C      0.92278429    -0.06825036     2.57553429
C      0.14592974    -1.35450573     2.40374821
H      0.37384064     2.07494660     0.55325946
H     -0.79343663     1.87306445    -0.76363291
H     -1.27870479     1.54202049     0.90236390
H     -1.54418781    -0.48530901    -1.45824195
H     -0.87266110    -1.90144270    -0.63280090
H     -2.01631370    -0.84878823     0.20883297
H      1.15612480    -0.66312596    -1.81296588
H      1.86890889     0.70308946    -0.93263744
H      1.77649396    -2.20834730     0.04151941
H      2.87392412    -0.94296875     0.62289742
H      1.91504319    -0.12121708     3.01363959
H      0.36838117     0.82598851     2.84221427
H     -0.92918259    -1.31938934     2.55242746
H      0.60635416    -2.28311338     2.72761860
      20
Molecule      11964 -1898.56880408   CC1(C)CCC11CO1
C     -0.40072785     1.51648202     0.09058372
C     -0.00201133     0.04566819     0.02452854
C     -1.18999086    -0.83586143    -0.37296142
C      1.29178576    -0.28642861    -0.79769424
C      1.82233755    -1.15849001     0.37943379
C      0.73493457    -0.53448381     1.25255224
C      0.84566530     0.01159135     2.60620286
O      0.09657726    -1.18373850     2.33809096
H      0.44274773     2.14743474     0.38950144
H     -0.75291918     1.86792380    -0.88612274
H     -1.21358902     1.67583864     0.80858594
H     -1.59406746    -0.52251564    -1.34190666
H     -0.90215839    -1.88903492    -0.45174616
H     -1.98867692    -0.76919894     0.37226039
H      1.13429614    -0.79761302    -1.74997690
H      1.90890864     0.59855908    -0.97262780
H      1.65545537    -2.22843688     0.22711489
H      2.85917616    -1.00791880     0.68867151
H      1.76546951    -0.13239350     3.17294145
H      0.25208432     0.87603486     2.90116695
      20
Molecule      11965 -1895.48898760   CC1(C)COC11CC1
C     -0.20258768     1.50687586     0.11285562
C     -0.04079863    -0.00734747     0.00421857
C     -1.33963151    -0.68808563    -0.42060533
C      1.21721260    -0.46812684    -0.78122449
O      1.80486566    -1.05920347     0.39843320
C      0.68315455    -0.67063839     1.19034859
C      0.85230251    -0.22338295     2.60424160
C      0.16664026    -1.54706711     2.28251636
H      0.73101743     1.98440714     0.42462400
H     -0.50061179     1.93648590    -0.85036160
H     -0.97546679     1.77004965     0.84385298
H     -1.66974716    -0.32045048    -1.39888887
H     -1.21535752    -1.77288794    -0.48853192
H     -2.14409742    -0.48586670     0.29556648
H      1.03742662    -1.21523490    -1.56396035
H      1.84168352     0.33736995    -1.18666117
H      1.85550308    -0.26679442     3.01502494
H      0.24565923     0.59788313     2.97273472
H     -0.90562423    -1.62469229     2.43253114
H      0.72022571    -2.45847021     2.48233229
      20
Molecule      11966 -1897.94505966   CC1(C)OCC11CC1
C     -0.23693147     1.52226661     0.15699403
C     -0.00523160     0.02052982     0.05023380
C     -1.23223230    -0.71857954    -0.46792149
O      1.15204544    -0.25616408    -0.80082643
C      1.88111882    -0.88004790     0.27505923
C      0.72756743    -0.63576338     1.23649133
C      0.78582065    -0.20659103     2.66908198
C      0.19044916    -1.54696042     2.29532114
H      0.66152568     2.02787516     0.51992654
H     -0.49124726     1.93286900    -0.82553875
H     -1.06222481     1.74560788     0.84209846
H     -1.50290759    -0.34515727    -1.46086259
H     -1.03462592    -1.79078221    -0.54485774
H     -2.09090172    -0.57014754     0.19616635
H      2.11364735    -1.93202863     0.06018044
H      2.81638531    -0.34998546     0.50136763
H      1.75520949    -0.19204592     3.15793527
H      0.11058055     0.57564977     3.00109991
H     -0.88533462    -1.66647578     2.37588877
H      0.75472981    -2.44444943     2.52985264
      19
Molecule      11967 -1774.07092542   CC1(C)OCC11CN1
C     -0.22071991     1.54334111     0.12661932
C      0.00537574     0.03905049     0.05265434
C     -1.22992655    -0.71337531    -0.42824644
O      1.15508477    -0.26514594    -0.79441660
C      1.88030643    -0.89656918     0.28406954
C      0.74364454    -0.59721983     1.24781456
C      0.74196305    -0.20741348     2.67002864
N      0.23514356    -1.53056007     2.24037984
H      0.68342977     2.05387381     0.46789176
H     -0.48298378     1.93256475    -0.86257568
H     -1.03870515     1.78598864     0.81385711
H     -1.50929108    -0.36825939    -1.42863059
H     -1.03798182    -1.78848078    -0.47751480
H     -2.08381069    -0.53968614     0.23673710
H      2.05811287    -1.96359478     0.10257060
H      2.83640830    -0.39747065     0.48537644
H      1.66201212    -0.23780233     3.24819700
H      0.02882097     0.54641124     2.99549364
H     -0.78269406    -1.53535236     2.23947911
      18
Molecule      11968 -1711.69083662   CC1(C)OCC11CO1
C     -0.22157213     1.56285393     0.08800648
C      0.01118586     0.05960854     0.05455458
C     -1.21782937    -0.72265392    -0.38673471
O      1.17124423    -0.26259523    -0.78059151
C      1.87528514    -0.90514499     0.30184609
C      0.75006222    -0.54639335     1.26008369
C      0.74229516    -0.20434712     2.67887559
O      0.17206482    -1.43299042     2.19216594
H      0.67822983     2.08949571     0.41748392
H     -0.48213070     1.92320197    -0.91228940
H     -1.04406809     1.81579910     0.76547340
H     -1.52109315    -0.40548456    -1.38932649
H     -1.00980837    -1.79506661    -0.40875556
H     -2.05228607    -0.55145469     0.30030964
H      2.00428059    -1.98336899     0.14288720
H      2.85308985    -0.44670223     0.49366669
H      1.65172005    -0.31496470     3.26822166
H      0.02584349     0.52079830     3.06223892
      20
Molecule      11969 -1899.89786913   CC1(O)CCC11CC1
C      0.35411406     1.52677523    -0.22196183
C      0.00236482     0.06480019     0.03969756
O     -1.39833457    -0.10543675     0.15806169
C      0.75312904    -0.93721818    -0.89768305
C      1.75190415    -1.23898585     0.25788212
C      0.76781778    -0.56151356     1.21779035
C      0.98599670    -0.00544268     2.59271904
C      0.10375520    -1.21635181     2.39113429
H      1.43722627     1.67292648    -0.27334495
H     -0.06997007     1.86195563    -1.17764266
H     -0.04093341     2.16572350     0.57401924
H     -1.82509687     0.41707913    -0.52899630
H      0.11096899    -1.79241709    -1.11864833
H      1.16390979    -0.53912885    -1.82955692
H      1.97645825    -2.29136031     0.44828808
H      2.69682858    -0.69597335     0.15400347
H      1.96040198    -0.14596914     3.05045862
H      0.50624083     0.93439874     2.84875006
H     -0.96807102    -1.08735632     2.48879183
H      0.47867277    -2.18358912     2.71162369
      19
Molecule      11970 -1776.84326226   CC1(O)CCC11CN1
C     -0.12834984     1.52868681     0.01134235
C      0.01394011     0.01048840     0.00844372
O     -1.24331691    -0.62334560    -0.14331739
C      1.18237761    -0.51600864    -0.88840643
C      2.05169083    -0.72096605     0.38993225
C      0.77682433    -0.55810233     1.22043820
C      0.51839311    -0.32295165     2.65491952
N      0.24478700    -1.63898234     2.04120876
H      0.83415705     2.01724471     0.18969096
H     -0.50329577     1.88467196    -0.95725322
H     -0.82555161     1.84990364     0.79162727
H     -1.76193956    -0.13349923    -0.78943431
H      0.90266285    -1.46572465    -1.34894776
H      1.56362384     0.16337431    -1.65518370
H      2.55255810    -1.68488059     0.49333905
H      2.77940398     0.08019596     0.54900570
H      1.34110501    -0.31172886     3.36557494
H     -0.32240687     0.31192992     2.92705913
H     -0.75106846    -1.72863593     1.84565620
      18
Molecule      11971 -1711.32813615   CC1(O)CCC11CO1
C     -0.50128017     1.45785132     0.06886385
C      0.03102301     0.03601406     0.00728357
O     -0.98768363    -0.88348530    -0.36280904
C      1.36198735    -0.23382027    -0.77390738
C      1.82270710    -1.19356769     0.36440510
C      0.74217466    -0.56020988     1.23875965
C      0.87198587     0.02156648     2.57607225
O      0.09664748    -1.16141794     2.33607701
H      0.26937068     2.16119200     0.39847542
H     -0.84652707     1.78288507    -0.92070194
H     -1.35041944     1.51544699     0.75698107
H     -1.30344830    -0.63065038    -1.23748984
H      1.23407695    -0.67358420    -1.76511602
H      1.98814945     0.65880470    -0.85125880
H      1.58888253    -2.23702911     0.14116070
H      2.85739184    -1.11864404     0.70501726
H      1.79370016    -0.12777022     3.13789179
H      0.29818628     0.90555863     2.85115288
      18
Molecule      11972 -1710.37055670   CC1(O)COC11CC1
C     -0.16433163     1.51969148     0.03406960
C     -0.01478461     0.00522109    -0.00481943
O     -1.23927488    -0.64027366    -0.27706013
C      1.22958123    -0.50512106    -0.78538088
O      1.90894624    -0.82790813     0.45003360
C      0.71025487    -0.60810308     1.19410770
C      0.71101890    -0.25065556     2.63989667
C      0.17646085    -1.59941697     2.17083951
H      0.78370500     1.99774710     0.29476426
H     -0.47661552     1.90441487    -0.94532361
H     -0.91531467     1.81235551     0.77462865
H     -1.72470412    -0.11275350    -0.91963341
H      1.01327254    -1.39859855    -1.38290973
H      1.79013965     0.22446136    -1.38015233
H      1.67327861    -0.24082450     3.14083850
H      0.00687554     0.49529044     2.99509769
H     -0.89469840    -1.76792960     2.18197357
H      0.78715550    -2.47374726     2.36821810
      18
Molecule      11973 -1783.66115264   CC1(C)C2CC2C1=O
C     -0.07239104     1.59067132    -0.05624596
C      0.02050595     0.06663426    -0.05584179
C     -1.33908482    -0.56683087     0.27018345
C      0.71944130    -0.63900478    -1.24490958
C      2.14828837    -0.24673229    -1.34468113
C      1.76390804    -1.29242995    -0.30280034
C      1.09887116    -0.60901548     0.85241785
O      1.20942219    -0.68423042     2.04454000
H      0.87112831     2.06837704    -0.33352465
H     -0.84158829     1.93436842    -0.75714626
H     -0.34417137     1.94883129     0.94201872
H     -2.09188762    -0.25712301    -0.46316409
H     -1.28606156    -1.66028828     0.26239241
H     -1.67607350    -0.25329692     1.26230759
H      0.19259867    -1.13458328    -2.05088176
H      2.70215722    -0.65472841    -2.18422202
H      2.48771852     0.73618169    -1.03356892
H      2.20515343    -2.28130421    -0.31014990
      17
Molecule      11974 -1662.54806006   CC1(C)C2CN2C1=O
C     -0.05272425     1.59016725    -0.05484136
C      0.01683768     0.06512658    -0.04888457
C     -1.35855497    -0.55774818     0.22797906
C      0.76336020    -0.65338438    -1.18862552
C      2.20451344    -0.37827330    -1.18695926
N      1.69024254    -1.38938756    -0.21025811
C      1.08241793    -0.60216128     0.85373263
O      1.31799630    -0.60958450     2.02121596
H      0.90865579     2.05076711    -0.29722959
H     -0.78915492     1.93991873    -0.78651991
H     -0.35713648     1.95469370     0.93128583
H     -2.08036401    -0.24007925    -0.53228925
H     -1.31388833    -1.65100063     0.22240669
H     -1.72930659    -0.23794401     1.20584393
H      0.27831615    -1.21595785    -1.97820939
H      2.81808882    -0.83230106    -1.95828303
H      2.59069403     0.56208265    -0.80294792
      17
Molecule      11975 -1654.83471367   CC1(C)C2NC2C1=O
C     -0.03501023     1.57055119    -0.08909271
C      0.00304515     0.04719941    -0.04587717
C     -1.36271283    -0.56402439     0.28504706
C      0.71331356    -0.68278717    -1.21289042
N      2.08688955    -0.17922294    -1.25079909
C      1.74082399    -1.30112210    -0.30473823
C      1.08417956    -0.62175377     0.87494127
O      1.19890083    -0.70413118     2.06296867
H      0.92948083     1.97409098    -0.40361048
H     -0.80561672     1.92203940    -0.78489071
H     -0.27207303     1.96997510     0.90234527
H     -2.11303748    -0.24459831    -0.44646632
H     -1.33003527    -1.65883064     0.28336453
H     -1.69081910    -0.24048182     1.27685359
H      0.24136760    -1.13715719    -2.07546512
H      2.56658983    -0.62038527    -2.03588838
H      2.26606193    -2.24643852    -0.35806152
      16
Molecule      11976 -1591.11238211   CC1(C)C2OC2C1=O
C     -0.03422048     1.56485814    -0.09139472
C     -0.00452035     0.04158255    -0.03706992
C     -1.37216380    -0.56804795     0.28641526
C      0.72865264    -0.67676724    -1.19595282
O      2.06474956    -0.19673320    -1.20534728
C      1.75028627    -1.28877380    -0.30885720
C      1.08091921    -0.62103067     0.88788190
O      1.20617184    -0.69560491     2.07353497
H      0.93442837     1.96159752    -0.40321661
H     -0.79908747     1.91670445    -0.79282663
H     -0.27182819     1.97298759     0.89620471
H     -2.11726082    -0.25182418    -0.45152618
H     -1.34134852    -1.66295077     0.29035054
H     -1.70740596    -0.23948803     1.27422871
H      0.32058035    -1.07806155    -2.11668373
H      2.33721408    -2.19515359    -0.39874972
      17
Molecule      11977 -1657.51982669   CC1(C)N2CC2C1=O
C     -0.14367166     1.61311989    -0.01930991
C      0.02819013     0.10122792    -0.01052996
C     -1.30330970    -0.60791468     0.24648194
N      0.67360832    -0.52654011    -1.24500620
C      2.03968211    -0.02916451    -1.32321050
C      1.76309537    -1.14137391    -0.36703794
C      1.12353775    -0.57005337     0.86285664
O      1.25445419    -0.74369335     2.04053747
H      0.79126684     2.15488859    -0.17760714
H     -0.84764488     1.90736647    -0.80519760
H     -0.55221288     1.93965067     0.94170282
H     -2.04093545    -0.30022083    -0.50081545
H     -1.18917413    -1.69350409     0.18529998
H     -1.67736707    -0.35429249     1.24216817
H      2.55034616    -0.30407447    -2.24147816
H      2.29450874     0.95728764    -0.94774376
H      2.15011196    -2.14441935    -0.50559409
      16
Molecule      11978 -1597.56945455   CC1(O)C2CC2C1=O
C     -0.07808047     1.64227622    -0.06687898
C      0.03187031     0.12725292    -0.05233914
O     -1.22667224    -0.47507425     0.21879481
C      0.68718205    -0.61415534    -1.23041801
C      2.12059647    -0.25327911    -1.35197776
C      1.74185824    -1.28089423    -0.29326830
C      1.08530318    -0.59794437     0.85701066
O      1.10894756    -0.73949611     2.04970876
H      0.85981942     2.12572875    -0.35369032
H     -0.86166366     1.95173462    -0.76521938
H     -0.34759417     2.00305560     0.93162017
H     -1.37247890    -0.41123231     1.17064335
H      0.12028464    -1.10911143    -2.00721395
H      2.64920234    -0.68041551    -2.19783347
H      2.48409205     0.72694672    -1.05994899
H      2.15785927    -2.28044384    -0.30065718
      16
Molecule      11979 -1529.03663540   CC1(O)C2CN2C1=N
C     -0.06244818     1.63116322    -0.05262668
C      0.04114266     0.11496855    -0.01674715
O     -1.22850469    -0.48089126     0.20333120
C      0.73922309    -0.63438955    -1.16295400
C      2.17782326    -0.35308749    -1.20481106
N      1.70388775    -1.34291237    -0.19099418
C      1.09821922    -0.55845219     0.86846074
N      1.24230725    -0.57206546     2.11580618
H      0.88655467     2.10545741    -0.31722494
H     -0.82327182     1.93147395    -0.77884627
H     -0.35814722     2.00264170     0.93385391
H     -1.39955294    -0.44456950     1.15166416
H      0.20887889    -1.20500344    -1.91496367
H      2.76537791    -0.82343121    -1.98656396
H      2.56945790     0.59934958    -0.85818266
H      1.96615954    -1.24135493     2.39190740
      15
Molecule      11980 -1474.80161950   CC1(O)C2CN2C1=O
C     -0.05506678     1.63640803    -0.06643364
C      0.02760248     0.12024646    -0.04758660
O     -1.24500968    -0.47267171     0.15751260
C      0.73262510    -0.63424113    -1.17996595
C      2.17412568    -0.37858697    -1.19469276
N      1.66765114    -1.38003888    -0.20432149
C      1.06881023    -0.59796534     0.86090756
O      1.23165369    -0.67173133     2.03902205
H      0.90179282     2.10008369    -0.32123726
H     -0.80745242     1.95577863    -0.79355686
H     -0.35066153     2.00518095     0.92175383
H     -1.49809908    -0.31295520     1.07429144
H      0.20498545    -1.19174532    -1.94297693
H      2.77154018    -0.84558726    -1.97042745
H      2.57694471     0.56083954    -0.82553634
      15
Molecule      11981 -1468.36148982   CC1(O)C2NC2C1=O
C     -0.04268029     1.62619487    -0.10073158
C      0.01035682     0.11269235    -0.04597668
O     -1.25196629    -0.47633736     0.21904349
C      0.67831823    -0.65828292    -1.20079603
N      2.06034014    -0.18672852    -1.25332528
C      1.70638111    -1.29298052    -0.29559545
C      1.06492215    -0.60790393     0.88053332
O      1.09893347    -0.74954037     2.06922887
H      0.91699358     2.03236797    -0.42767731
H     -0.82930546     1.94897420    -0.78995183
H     -0.27038061     2.03011421     0.89183422
H     -1.43435987    -0.35535792     1.15865250
H      0.16922048    -1.11182431    -2.04092294
H      2.52016646    -0.64105241    -2.04217602
H      2.20230116    -2.25355515    -0.35110374
      14
Molecule      11982 -1404.31473587   CC1(O)C2OC2C1=O
C     -0.04723305     1.61450031    -0.09599382
C      0.00256754     0.10122512    -0.03244949
O     -1.25567681    -0.49374697     0.22495166
C      0.69001236    -0.65825287    -1.18530671
O      2.03189643    -0.20409389    -1.20523537
C      1.70846644    -1.28972487    -0.30344885
C      1.06862250    -0.60940181     0.89447416
O      1.13803283    -0.72747043     2.08187434
H      0.91394168     2.01699123    -0.42429012
H     -0.83199434     1.93691670    -0.78716127
H     -0.27065672     2.02591705     0.89450360
H     -1.48109334    -0.31759528     1.14621506
H      0.24755388    -1.05610797    -2.09022186
H      2.27079919    -2.21004377    -0.40323356
      19
Molecule      11983 -1771.34188674   CC1(C)C(O)C2CN12
C     -0.14384421     1.59521080     0.00744358
C      0.01710851     0.08197442    -0.01566991
C     -1.33079787    -0.61179566    -0.18075892
C      1.10565299    -0.52314031    -0.95742694
O      1.83105796     0.43710085    -1.69674580
C      1.75575063    -1.10868546     0.29478532
C      2.07575849    -0.04031244     1.25955203
N      0.68809146    -0.52781515     1.21043779
H      0.81037633     2.12307203     0.01110520
H     -0.69475646     1.92955008    -0.87711740
H     -0.71265776     1.88957581     0.89605752
H     -1.78685396    -0.34583946    -1.14031004
H     -1.21702371    -1.69918884    -0.13769461
H     -2.01211022    -0.31606700     0.62297083
H      0.68982115    -1.29548864    -1.61763972
H      2.55889766    -0.00864049    -2.14259607
H      2.10260369    -2.13119645     0.40893952
H      2.58429105    -0.33304355     2.17314712
H      2.32664211     0.95136320     0.89737476
      20
Molecule      11984 -1896.46413732   CC1(C)C2CC2C1O
C     -0.10665427     1.58148992    -0.06467830
C      0.00492917     0.05960168    -0.04321569
C     -1.35353530    -0.58564174     0.23542456
C      0.71085997    -0.61785587    -1.23473545
C      2.15224141    -0.21654649    -1.33891038
C      1.76208673    -1.23714945    -0.30627956
C      1.12892508    -0.55547454     0.89657373
O      2.00996721     0.32305970     1.56675520
H      0.86090864     2.06375968    -0.21840369
H     -0.78154084     1.90762965    -0.86422896
H     -0.51609046     1.95767329     0.88128227
H     -2.08357612    -0.31571827    -0.53635691
H     -1.27840740    -1.67836931     0.25274175
H     -1.75511291    -0.25907923     1.20195731
H      0.18836685    -1.09454979    -2.05680064
H      2.68095959    -0.61906206    -2.19712524
H      2.49057658     0.76673186    -1.03015914
H      2.17313865    -2.23899604    -0.30750436
H      0.68941517    -1.27652756     1.59949735
H      1.53050330     0.73302637     2.29383637
      19
Molecule      11985 -1773.51997211   CC1(C)C2NC2C1O
C     -0.05035658     1.56277070    -0.03638521
C      0.00098768     0.04059659    -0.01874974
C     -1.37433528    -0.57790468     0.22740545
C      0.72435188    -0.64584889    -1.19223445
N      2.13962799    -0.20055233    -1.15349751
C      1.68935086    -1.32341522    -0.28817709
C      1.10084078    -0.61818092     0.94029783
O      1.96909140     0.22324906     1.64408935
H      0.91842525     1.98756532    -0.30787550
H     -0.79137955     1.91803334    -0.76190923
H     -0.32868769     1.95146875     0.94857707
H     -2.08655978    -0.28483500    -0.55263764
H     -1.32611476    -1.67277237     0.23902706
H     -1.77964073    -0.24919672     1.19061772
H      0.28592770    -1.00451534    -2.11680642
H      2.61835571    -0.60321702    -1.95711997
H      2.16172101    -2.29603086    -0.35602887
H      0.64360360    -1.29539211     1.66586029
H      2.50749081     0.65749751     0.96802300
      18
Molecule      11986 -1710.36490911   CC1(C)C2OC2C1O
C     -0.03762311     1.55729781    -0.03889070
C     -0.00171849     0.03480197    -0.01162542
C     -1.38206155    -0.57667838     0.22239860
C      0.73874635    -0.64750940    -1.17843473
O      2.10796139    -0.21513957    -1.14252636
C      1.70614279    -1.30023723    -0.28446029
C      1.09666181    -0.62320325     0.95063075
O      1.94615392     0.21590259     1.68029424
H      0.93138987     1.97096366    -0.32854189
H     -0.78484280     1.91695053    -0.75525147
H     -0.29496522     1.95508544     0.94786632
H     -2.08469980    -0.28138463    -0.56513209
H     -1.34080060    -1.67179255     0.23751298
H     -1.79476715    -0.24364169     1.18069051
H      0.35181449    -0.97342674    -2.13807918
H      2.25670827    -2.22947964    -0.37847999
H      0.64118431    -1.32007898     1.65899172
H      2.47819579     0.69087514     1.02926539
      18
Molecule      11987 -1711.87344187   CC1(O)C2CC2C1O
C     -0.11370529     1.59320244     0.00347776
C      0.02826187     0.07955785     0.01244046
O     -1.19054558    -0.54549624     0.39923937
C      0.67116304    -0.61435118    -1.20286901
C      2.11207166    -0.21948694    -1.35749120
C      1.75158200    -1.23610330    -0.31176094
C      1.15705778    -0.55535922     0.91187404
O      2.05521797     0.29604207     1.58793042
H      0.83993029     2.09101815    -0.18317840
H     -0.82015706     1.91025085    -0.77371822
H     -0.49775514     1.93862165     0.96907820
H     -1.86242513    -0.30808479    -0.24942684
H      0.10615389    -1.08544593    -1.99920159
H      2.60793829    -0.62365654    -2.23440468
H      2.46329973     0.76514115    -1.06652920
H      2.15442691    -2.24087917    -0.32621953
H      0.68038897    -1.27234732     1.59067855
H      1.61182973     0.63992180     2.36999392
      17
Molecule      11988 -1588.02064296   CC1(O)C2NC2C1O
C     -0.15312907     1.57104837     0.05140720
C     -0.01504618     0.06147512     0.05092043
O     -1.22463067    -0.59476025     0.39668887
C      0.66501820    -0.61221116    -1.15991324
N      2.07019184    -0.13004330    -1.16974904
C      1.67809164    -1.26694065    -0.29470973
C      1.11758030    -0.58275400     0.95849228
O      1.98833668     0.25710566     1.65794161
H      0.77937811     2.04773876    -0.25806806
H     -0.93912640     1.88642557    -0.64697354
H     -0.41595564     1.92636011     1.05156852
H     -1.91718736    -0.26917102    -0.18886208
H      0.19068081    -0.97879305    -2.06296885
H      2.52867841    -0.51449492    -1.99388124
H      2.16705880    -2.22908585    -0.38337615
H      0.65216127    -1.26819008     1.66875572
H      2.51806497     0.70143133     0.98191007
      16
Molecule      11989 -1524.74823569   CC1(O)C2OC2C1O
C     -0.06030376     1.57656943    -0.03072543
C      0.00678007     0.06139453    -0.00512441
O     -1.26385557    -0.54363043     0.15177150
C      0.71131059    -0.64661175    -1.17328233
O      2.07910316    -0.21699012    -1.15253042
C      1.68321414    -1.29956779    -0.28512331
C      1.09648897    -0.61168207     0.95373491
O      1.96262594     0.19759141     1.69778754
H      0.90373122     2.00426902    -0.31631329
H     -0.81680378     1.90770524    -0.74858753
H     -0.31942454     1.96837860     0.95952842
H     -1.66958863    -0.18035476     0.94659417
H      0.29135988    -0.97126232    -2.11779865
H      2.22566613    -2.23250410    -0.38505609
H      0.59638523    -1.29919253     1.64031409
H      2.52310828     0.65527114     1.05856126
      22
Molecule      11990 -2081.10879857   CC1C2CC2C1(C)C
C     -0.43106197     1.53263332     0.38775497
C     -0.10704646     0.05253736     0.21405716
C      0.28639214    -0.45770114    -1.18033399
C      1.61056274     0.10223126    -1.61982764
C      1.59435280    -1.02976509    -0.63351477
C      1.24097239    -0.55944019     0.79267270
C      2.22862653     0.39083203     1.46995998
C      0.95049126    -1.75357614     1.70485014
H      0.35163354     2.18067692    -0.01716035
H     -1.36391853     1.78261795    -0.13007788
H     -0.56147637     1.79016604     1.44476479
H     -0.94564508    -0.53421603     0.60350744
H     -0.39959742    -0.90181501    -1.89252002
H      1.91130419    -0.17228568    -2.62638202
H      1.92693296     1.10140029    -1.33267866
H      2.05984536    -1.98379355    -0.85731967
H      2.48458093     1.24801522     0.84196433
H      1.82129480     0.77881178     2.41078395
H      3.16168459    -0.13361911     1.70665937
H      1.87302024    -2.29116095     1.95507835
H      0.48844579    -1.42882264     2.64438946
H      0.27149208    -2.46420568     1.22176745
      20
Molecule      11991 -1896.51057302   CC1C2CC2C1(C)O
C     -0.44830739     1.54873371     0.36576788
C     -0.10864950     0.07039208     0.21333519
C      0.28701813    -0.46521566    -1.17237057
C      1.61737061     0.08110277    -1.60735286
C      1.58539527    -1.04097983    -0.60941524
C      1.23697695    -0.53844169     0.79539740
C      2.22108896     0.38189594     1.50617779
O      0.98037794    -1.68967234     1.59224033
H      0.32098792     2.19740288    -0.06416278
H     -1.39171139     1.78044524    -0.14104726
H     -0.56493753     1.82617468     1.41966311
H     -0.91694917    -0.54098938     0.62565822
H     -0.39816738    -0.91460318    -1.88136947
H      1.92977732    -0.20735515    -2.60611630
H      1.93975887     1.08024063    -1.32605485
H      2.04551022    -2.00431126    -0.79187690
H      2.49261475     1.24897395     0.89860804
H      1.79232432     0.76078918     2.44290818
H      3.13424797    -0.16965542     1.75016342
H      0.66623078    -1.38755603     2.45163110
      19
Molecule      11992 -1771.60544072   CC1C2NC2C1(C)O
C     -0.43557047     1.53559644     0.34485896
C     -0.12529985     0.04994982     0.23275167
C      0.28491399    -0.50099966    -1.14092893
N      1.58601663     0.13204706    -1.47438629
C      1.54669535    -1.06433151    -0.60074818
C      1.23139800    -0.55994305     0.81389558
C      2.23180144     0.37781474     1.46779027
O      0.98424964    -1.70423660     1.61807963
H      0.33610311     2.13214467    -0.14791724
H     -1.39598600     1.76671061    -0.12971168
H     -0.50285273     1.85463114     1.39098581
H     -0.93453980    -0.55792062     0.64855472
H     -0.36142339    -0.87617139    -1.92545590
H      1.84902403    -0.18651302    -2.40612675
H      2.07819390    -1.97474232    -0.84941938
H      2.50760866     1.18448665     0.78573772
H      1.81368442     0.82591132     2.37808859
H      3.13397766    -0.17637652     1.74575115
H      0.69900504    -1.39737240     2.48552941
      20
Molecule      11993 -1894.79558964   CC1C2OC2C1(C)C
C     -0.10482132     1.56435232    -0.12713980
C      0.01724400     0.05197573    -0.00246604
C      1.04127615    -0.64625435    -0.90938369
O      2.34435109    -0.17949060    -0.52813047
C      1.74831221    -1.23377570     0.23547661
C      0.77197083    -0.59780797     1.24910590
C      1.41193126     0.35463133     2.25398957
C     -0.09198861    -1.65354409     1.93801623
H      0.88036096     2.03704766    -0.13267575
H     -0.61414864     1.83486627    -1.05892184
H     -0.68453904     1.98802725     0.69968284
H     -0.96677344    -0.41820139    -0.10523965
H      0.92782097    -1.00069731    -1.92816791
H      2.30819805    -2.15942141     0.32483035
H      2.10610796     1.03793949     1.76018037
H      0.65376587     0.94976467     2.77525938
H      1.96994511    -0.20487399     3.01382325
H      0.49173969    -2.22417138     2.66985229
H     -0.92763362    -1.18641143     2.47087257
H     -0.50972898    -2.36461910     1.21668056
      18
Molecule      11994 -1709.41611479   CC1C2OC2C1(C)O
C     -0.10506375     1.57534780    -0.15386038
C      0.01784301     0.06683924     0.00204165
C      1.03608481    -0.65798860    -0.89149513
O      2.34232924    -0.20212059    -0.50090364
C      1.72954214    -1.24684986     0.25954085
C      0.76920239    -0.57516687     1.25779854
C      1.38766415     0.35327863     2.28881701
O      0.00305578    -1.60443841     1.86089209
H      0.88101014     2.04658197    -0.17541057
H     -0.61992252     1.82826861    -1.08743641
H     -0.67868569     2.01866690     0.66729485
H     -0.95774264    -0.42544509    -0.06249503
H      0.92712402    -1.01988333    -1.90769484
H      2.26425174    -2.18247981     0.37714888
H      2.08255745     1.04974423     1.81457582
H      0.61688076     0.93983826     2.80428928
H      1.92906118    -0.23121980     3.03913180
H     -0.65881828    -1.19086448     2.42542474
      21
Molecule      11995 -1955.26051954   CC1N2CC2C1(C)C
C     -0.22189434     1.55920631    -0.08199785
C      0.05297813     0.06725120     0.00235075
N      0.95771749    -0.52179239    -1.05868661
C      2.31260450     0.01451555    -0.82819210
C      1.83766252    -1.06361559     0.05595699
C      0.90565544    -0.56013716     1.16746667
C      1.51593956     0.36567012     2.21981630
C      0.16449824    -1.71551006     1.84467002
H      0.67810339     2.17113510     0.02032974
H     -0.68154948     1.79694583    -1.04718549
H     -0.91898217     1.86307524     0.70630318
H     -0.90109740    -0.46279860    -0.07967816
H      3.00191118    -0.25823917    -1.62202235
H      2.44835415     1.02527759    -0.45478224
H      2.24404121    -2.07069849     0.01075155
H      2.06821962     1.19905412     1.77880921
H      0.73876171     0.78801545     2.86716094
H      2.21163430    -0.18891479     2.85992146
H      0.83489111    -2.28027133     2.50312457
H     -0.66555803    -1.34308657     2.45580546
H     -0.24483277    -2.41176092     1.10573879
      19
Molecule      11996 -1769.87476960   CC1N2CC2C1(C)O
C     -0.22897514     1.57109320    -0.11030748
C      0.05266561     0.08309159     0.00258054
N      0.95777918    -0.52546782    -1.04814581
C      2.31652591    -0.00537178    -0.80836709
C      1.81945461    -1.07527344     0.07392851
C      0.90428491    -0.53592281     1.17137309
C      1.49644872     0.36518721     2.24714864
O      0.25390334    -1.65107215     1.76540567
H      0.67279829     2.18525031    -0.03585949
H     -0.70337825     1.78836256    -1.07302944
H     -0.91438731     1.89314578     0.68130551
H     -0.88663319    -0.47490313    -0.04453367
H      3.01146689    -0.28782776    -1.59348880
H      2.46245265     1.00356379    -0.43271914
H      2.19618296    -2.09256413     0.06227212
H      2.06369018     1.19993584     1.82786503
H      0.70157044     0.79134550     2.87258499
H      2.16147809    -0.21602067     2.89316558
H     -0.39551324    -1.31682222     2.39363948
      20
Molecule      11997 -1967.17253179   CC1(C)C=CC2CC12
C     -0.11893268     1.59247518     0.02271480
C      0.00286129     0.05792027     0.00800857
C     -1.40660454    -0.56763243    -0.02649460
C      0.82659253    -0.44754655    -1.17000110
C      1.80398412    -1.27899036    -0.80311292
C      1.88421722    -1.41072354     0.68054337
C      2.23291132    -0.12393440     1.40590624
C      0.78795411    -0.50094825     1.20911805
H      0.86197907     2.07382192     0.06316039
H     -0.63263719     1.95225971    -0.87594036
H     -0.69643635     1.92755718     0.89118192
H     -1.94638474    -0.27433142    -0.93344691
H     -1.34857990    -1.65994400    -0.00663528
H     -1.99792069    -0.23846625     0.83630638
H      0.61066719    -0.13861794    -2.18785601
H      2.49605770    -1.77277501    -1.47651950
H      2.13481468    -2.36102723     1.13902087
H      2.62216785    -0.20633658     2.41586430
H      2.66338976     0.68153078     0.82020330
H      0.22061453    -0.77703378     2.09165297
      19
Molecule      11998 -1841.89465887   CC1(C)C=CC2NC12
C     -0.05619307     1.56945632     0.04630871
C     -0.00325018     0.03251801     0.00756710
C     -1.42666344    -0.55448797    -0.02745063
C      0.81305007    -0.47850498    -1.17513000
C      1.80888005    -1.29136085    -0.81796040
C      1.87879260    -1.40458520     0.66815642
N      2.17241914    -0.08957599     1.31486625
C      0.77642928    -0.55653873     1.19459052
H      0.95068143     1.98109197     0.14276194
H     -0.51309967     1.96920097    -0.86576067
H     -0.65532738     1.91583199     0.89597793
H     -1.95983006    -0.23541306    -0.92928403
H     -1.40218331    -1.64871209    -0.02104086
H     -2.00725730    -0.21837707     0.83982040
H      0.58471356    -0.17132849    -2.19099161
H      2.50989597    -1.77306874    -1.48918782
H      2.21868191    -2.31068591     1.15827509
H      2.48133274    -0.26042632     2.27095879
H      0.23427903    -0.81447032     2.09964291
      18
Molecule      11999 -1779.88793820   CC1(C)C=CC2OC12
C     -0.04116919     1.56122637     0.04975680
C     -0.00659879     0.02355440     0.00275837
C     -1.43237385    -0.55510261    -0.02299933
C      0.80785473    -0.48640540    -1.18089231
C      1.81199751    -1.29003991    -0.82352901
C      1.87518593    -1.39250258     0.66491544
O      2.12325514    -0.11649731     1.30827500
C      0.77487913    -0.56650938     1.18731480
H      0.97089918     1.96075789     0.14590051
H     -0.49316756     1.97044134    -0.86017071
H     -0.63390583     1.91075831     0.90206292
H     -1.97197179    -0.22383753    -0.91633196
H     -1.41627703    -1.64945643    -0.02691181
H     -2.00073974    -0.22270926     0.85345017
H      0.57799599    -0.17853704    -2.19626647
H      2.51612276    -1.77235455    -1.49023256
H      2.29289603    -2.25237652     1.17943127
H      0.26213712    -0.77023155     2.12542887
      18
Molecule      12000 -1781.97628971   CC1(O)C=CC2CC12
C     -0.14858899     1.58598221     0.00807608
C      0.02289918     0.06276772    -0.00702215
O     -1.27230384    -0.56071681     0.03312908
C      0.84316536    -0.44665452    -1.18415246
C      1.80946396    -1.28536762    -0.80344454
C      1.87232272    -1.41773173     0.67972514
C      2.21908602    -0.13181477     1.41144919
C      0.77841439    -0.50609467     1.19694175
H      0.81449147     2.10213476     0.04678595
H     -0.67011583     1.92232394    -0.89649861
H     -0.74523568     1.88571281     0.87428302
H     -1.74221056    -0.31130851    -0.76992515
H      0.64267174    -0.12926676    -2.20276045
H      2.50645208    -1.78481640    -1.46777423
H      2.11116094    -2.36952527     1.14016593
H      2.59916632    -0.21583409     2.42477871
H      2.65689160     0.67350524     0.83070688
H      0.17316790    -0.77924150     2.05252081
      17
Molecule      12001 -1656.39783976   CC1(O)C=CC2NC12
C     -0.08057045     1.56980729     0.03059630
C      0.01251280     0.04292503    -0.00760211
O     -1.29579545    -0.54331264     0.03632270
C      0.82207182    -0.47728331    -1.19029747
C      1.81017494    -1.29333304    -0.81902545
C      1.86445785    -1.40846157     0.66728146
N      2.15289654    -0.09488994     1.32358906
C      0.76214493    -0.56106607     1.18414200
H      0.91408737     2.01007620     0.12840159
H     -0.54050271     1.95308871    -0.88840355
H     -0.69829313     1.88541139     0.87686167
H     -1.78487246    -0.22992368    -0.73183700
H      0.60626498    -0.16651297    -2.20790632
H      2.51587991    -1.78014772    -1.48182680
H      2.19332185    -2.31740662     1.15857328
H      2.45255661    -0.26794646     2.28237212
H      0.18063586    -0.82042845     2.06180545
      16
Molecule      12002 -1593.55088391   CC1(O)C=CC2OC12
C     -0.06341412     1.56275908     0.03506823
C      0.00561536     0.03456272    -0.01205842
O     -1.30159989    -0.54324469     0.03859584
C      0.81463752    -0.48687451    -1.19581887
C      1.81354605    -1.28946524    -0.82298699
C      1.86092036    -1.39292980     0.66677517
O      2.09945262    -0.11784784     1.31977992
C      0.75759285    -0.57216935     1.17934164
H      0.93815550     1.98636251     0.13946968
H     -0.51133516     1.95869054    -0.88413381
H     -0.67889015     1.88266485     0.88094630
H     -1.80625322    -0.20450790    -0.70848753
H      0.59397466    -0.18025257    -2.21376596
H      2.52380852    -1.77595518    -1.48019413
H      2.27026821    -2.25559632     1.18237105
H      0.20604051    -0.78087806     2.09198005
      22
Molecule      12003 -2101.18470901   CC1(C)CCC2CC12
C     -0.00185556     1.54769864    -0.00547184
C      0.00475974     0.01324451     0.00459515
C     -1.44274217    -0.51277572    -0.00072858
C      0.79507223    -0.57111491    -1.20328315
C      1.35398168    -1.93405961    -0.73404668
C      1.54440979    -1.77418807     0.76796291
C      2.24561167    -0.52522180     1.24454294
C      0.73702818    -0.57565024     1.21460589
H      1.01547598     1.94812524     0.05174609
H     -0.46498426     1.93476141    -0.92044063
H     -0.56641051     1.94764092     0.84444650
H     -1.99308664    -0.13649897    -0.87025147
H     -1.47106975    -1.60678247    -0.03064163
H     -1.98081326    -0.19180074     0.89837436
H      0.16795359    -0.66047388    -2.09551561
H      1.61642164     0.10269146    -1.46852618
H      0.63048827    -2.73537128    -0.92539981
H      2.27515636    -2.20584233    -1.26160998
H      1.61357537    -2.66635609     1.38097442
H      2.71906916    -0.56455432     2.21963252
H      2.77722050     0.09298181     0.52759379
H      0.21154654    -0.57750495     2.16486088
      20
Molecule      12004 -1916.94604638   CC1(C)CCC2OC12
C      0.03882181     1.53013776     0.02305846
C     -0.00977054    -0.00246759    -0.00421366
C     -1.46563817    -0.49926903    -0.01037403
C      0.79181141    -0.58866692    -1.20767783
C      1.37423071    -1.94272447    -0.73396973
C      1.52081388    -1.76188416     0.76304734
O      2.13868398    -0.51683944     1.12954765
C      0.70977811    -0.61821191     1.19222903
H      1.07100686     1.87908636     0.12201132
H     -0.37831822     1.95285700    -0.89762832
H     -0.53876483     1.93208086     0.86327265
H     -2.01000719    -0.08559647    -0.86573666
H     -1.52025449    -1.59132711    -0.07357462
H     -1.99354067    -0.19200379     0.89955867
H      0.16685566    -0.69118901    -2.09922332
H      1.61062611     0.08938110    -1.45822243
H      0.68423286    -2.77358558    -0.92547638
H      2.32037966    -2.18698975    -1.22704642
H      1.75158144    -2.60206791     1.41359983
H      0.28070743    -0.53510772     2.18954488
      21
Molecule      12005 -1973.88437307   CC1(C)CCN2CC12
C      0.02100760     1.54434519    -0.00611567
C      0.01145369     0.01024727    -0.00904362
C     -1.44013819    -0.50514915    -0.01677191
C      0.81039373    -0.58921808    -1.19945652
C      1.37489595    -1.91946906    -0.65017133
N      1.50715795    -1.79111624     0.81494474
C      2.22464005    -0.57386327     1.22317653
C      0.73969259    -0.58893738     1.19693157
H      1.04280305     1.93585129     0.02209290
H     -0.46829255     1.94186298    -0.90235265
H     -0.51387024     1.94183152     0.86373647
H     -1.98269675    -0.12723750    -0.88999534
H     -1.47740684    -1.59888187    -0.04245426
H     -1.97822103    -0.17612879     0.87910527
H      0.18333925    -0.73925251    -2.08285732
H      1.61647515     0.08881601    -1.49668658
H      0.68102850    -2.74555228    -0.84052275
H      2.33720068    -2.19295788    -1.09468825
H      2.74864292    -0.65609228     2.17106950
H      2.75683603     0.00104489     0.46878769
H      0.19018740    -0.64704471     2.13409120
      20
Molecule      12006 -1908.95847835   CC1(C)COC2CC12
C     -0.41788440     1.61859376     0.02659425
C      0.01255791     0.14816508     0.05388853
C     -1.20576966    -0.77957341    -0.09794762
C      1.06001767    -0.16070952    -1.05305121
O      1.89351959    -1.21069186    -0.56728700
C      1.91641144    -1.11622751     0.83489051
C      2.21944488     0.21847364     1.46482980
C      0.78294472    -0.25828953     1.31272323
H      0.43267993     2.28562554     0.19837874
H     -0.86403200     1.88155018    -0.93969158
H     -1.16573777     1.82337820     0.79994385
H     -1.76712768    -0.54319592    -1.00846006
H     -0.89112554    -1.82616329    -0.15448104
H     -1.88938703    -0.67546171     0.75162809
H      0.60611885    -0.49960765    -1.98906044
H      1.66019387     0.73379851    -1.27510533
H      2.23049503    -2.04323831     1.29927081
H      2.63402820     0.20832023     2.46727111
H      2.58734312     1.02764403     0.84307835
H      0.21266608    -0.50055698     2.20282542
      20
Molecule      12007 -1916.09702607   CC1(C)OCC2CC12
C      0.05107851     1.52300386    -0.03695212
C     -0.00664289    -0.00064920     0.04629845
C     -1.45922139    -0.49917858     0.01036729
O      0.71876320    -0.50428927    -1.09537706
C      1.25732341    -1.78580872    -0.78663886
C      1.53239219    -1.76481034     0.70600914
C      2.23829726    -0.53550568     1.21689034
C      0.73262753    -0.60212371     1.24151621
H      1.08481266     1.87470865    -0.00044347
H     -0.39714202     1.86836635    -0.97337737
H     -0.49947865     1.97503340     0.79393714
H     -1.94897392    -0.16488695    -0.90870991
H     -1.50078641    -1.59187669     0.04551385
H     -2.02683425    -0.11344668     0.86377344
H      0.54951547    -2.59326956    -1.03334280
H      2.15095075    -1.91861000    -1.40687506
H      1.61548604    -2.70354193     1.24092657
H      2.75427732    -0.61270390     2.16737384
H      2.71623212     0.11603927     0.49203038
H      0.21474772    -0.65690091     2.19213426
      19
Molecule      12008 -1790.80158289   CC1(C)OCC2NC12
C      0.11876046     1.52006356    -0.00919119
C     -0.01083671     0.00029508     0.04034546
C     -1.47616136    -0.45432649     0.00881869
O      0.68792738    -0.51256685    -1.11398007
C      1.33113784    -1.74404466    -0.81085536
C      1.54627762    -1.73591035     0.68719613
N      2.17744697    -0.48233727     1.15236752
C      0.71117167    -0.64013183     1.22171953
H      1.17163121     1.79973241     0.06117184
H     -0.28634728     1.90201771    -0.95074312
H     -0.43156224     1.98527899     0.81518176
H     -1.95662828    -0.09901633    -0.90692299
H     -1.54996566    -1.54630872     0.03168608
H     -2.03222415    -0.05839118     0.86552386
H      0.70991058    -2.61024538    -1.09184881
H      2.26183401    -1.78291715    -1.38717210
H      1.71729180    -2.66361757     1.22287888
H      2.57063415    -0.63335510     2.07855011
H      0.21549519    -0.69633849     2.18538149
      18
Molecule      12009 -1728.66998783   CC1(C)OCC2OC12
C      0.12629126     1.50680972    -0.01479495
C     -0.02097655    -0.01191380     0.03231035
C     -1.48943910    -0.45475666     0.01422466
O      0.67026445    -0.53369091    -1.12286731
C      1.33604950    -1.74999683    -0.81131428
C      1.54328257    -1.72767380     0.68592608
O      2.12506504    -0.50226722     1.14764472
C      0.70400325    -0.65157184     1.21032299
H      1.18253334     1.77611162     0.04911673
H     -0.27881835     1.89327572    -0.95426290
H     -0.41300018     1.97775093     0.81314665
H     -1.97426858    -0.09219527    -0.89619531
H     -1.57338773    -1.54605802     0.03403665
H     -2.03364423    -0.05568159     0.87677290
H      0.73661220    -2.63351735    -1.08651890
H      2.27170590    -1.77822046    -1.38043635
H      1.80249697    -2.62689155     1.23802400
H      0.25982724    -0.65202813     2.20238426
      20
Molecule      12010 -1917.20897285   CC1(O)CCC2CC12
C     -0.05541912     1.54383665    -0.01297020
C      0.04038755     0.01820778    -0.00769422
O     -1.27419589    -0.55752566     0.04324255
C      0.82776113    -0.56071646    -1.21252667
C      1.33564121    -1.94071643    -0.74017201
C      1.53678849    -1.77784809     0.76049240
C      2.25887822    -0.54039233     1.23314822
C      0.75065063    -0.56619865     1.20560022
H      0.93572056     2.00391204     0.04188562
H     -0.53987827     1.90374416    -0.92945324
H     -0.64623121     1.88891217     0.84069800
H     -1.78019176    -0.18998772    -0.68940129
H      0.19103488    -0.62377884    -2.10019741
H      1.66396411     0.09784197    -1.46951487
H      0.56940478    -2.70273767    -0.91726080
H      2.24182112    -2.25414686    -1.26979407
H      1.58610728    -2.66820159     1.37721780
H      2.72614328    -0.58259552     2.21095731
H      2.80224494     0.06992915     0.51849910
H      0.20314130    -0.54808161     2.14091919
      19
Molecule      12011 -1794.23154964   CC1(O)CCC2NC12
C     -0.02235203     1.52459689     0.00949993
C      0.03524082    -0.00071443    -0.00869749
O     -1.28200830    -0.56392771     0.05224738
C      0.82645445    -0.57715150    -1.21462026
C      1.35632216    -1.95304149    -0.74881824
C      1.53703940    -1.77693587     0.74774550
N      2.21800709    -0.50690083     1.09998773
C      0.74689615    -0.60759008     1.19239228
H      0.98402078     1.94244120     0.10091677
H     -0.46847172     1.91338363    -0.91431620
H     -0.62819197     1.87268365     0.85176686
H     -1.79020763    -0.19351817    -0.67696662
H      0.18778942    -0.64589853    -2.10046567
H      1.66169024     0.08446955    -1.45434431
H      0.61266128    -2.73763121    -0.92489116
H      2.27919562    -2.24027602    -1.26212547
H      1.68439718    -2.64081563     1.38775206
H      2.61068662    -0.58932525     2.03423371
H      0.25698216    -0.56017397     2.15932523
      18
Molecule      12012 -1732.23173158   CC1(O)CCC2OC12
C     -0.00203900     1.52365859     0.00409021
C      0.04203217    -0.00184026    -0.01807615
O     -1.27484869    -0.55859729     0.06256899
C      0.82210996    -0.58462588    -1.22895280
C      1.37070414    -1.95178909    -0.75908854
C      1.55042960    -1.76364216     0.73372682
O      2.18907438    -0.52066390     1.08114835
C      0.76493443    -0.61022879     1.17715058
H      1.00761248     1.93569808     0.08808747
H     -0.45135013     1.91728565    -0.91599755
H     -0.59715083     1.87491227     0.85244635
H     -1.80810496    -0.15172429    -0.62830218
H      0.17076383    -0.66800909    -2.10349408
H      1.64803300     0.08119851    -1.48964884
H      0.64088974    -2.75176103    -0.92576676
H      2.29762550    -2.23235590    -1.26826814
H      1.78300891    -2.60069805     1.38651563
H      0.33511512    -0.51151330     2.17060530
      19
Molecule      12013 -1789.27485235   CC1(O)CCN2CC12
C     -0.01854380     1.54370737    -0.01271904
C      0.04417624     0.01633841    -0.01856575
O     -1.27742962    -0.53551782     0.03388109
C      0.83481131    -0.58408131    -1.20824855
C      1.35828113    -1.92844608    -0.65508169
N      1.50319724    -1.79279040     0.80877330
C      2.23239047    -0.58402006     1.21498110
C      0.74819050    -0.58590570     1.19076253
H      0.98212365     1.98426619     0.01888178
H     -0.51910116     1.91616752    -0.91498059
H     -0.58212386     1.89643164     0.85601163
H     -1.78164212    -0.15587420    -0.69367349
H      0.19002022    -0.71385677    -2.08166334
H      1.65136269     0.08042178    -1.50669894
H      0.62563568    -2.72191545    -0.82963875
H      2.30715517    -2.23919294    -1.10287259
H      2.75074160    -0.66937235     2.16549666
H      2.77138931    -0.01041591     0.46450099
H      0.17254309    -0.62890041     2.11045926
      18
Molecule      12014 -1723.44157894   CC1(O)COC2CC12
C     -0.02473925     1.54248405    -0.03443586
C      0.01841742     0.01544903     0.01331084
O     -1.30519607    -0.52290105     0.07379125
C      0.81667226    -0.60537511    -1.16564019
O      1.36506910    -1.83443969    -0.70631067
C      1.51242125    -1.74280770     0.68756896
C      2.24329251    -0.55142092     1.25010054
C      0.72454267    -0.58379451     1.21986161
H      0.97829126     1.97331624     0.03119616
H     -0.47884758     1.89370577    -0.96986275
H     -0.62298121     1.92498914     0.79701491
H     -1.81124050    -0.14581628    -0.65374500
H      0.17177778    -0.81637871    -2.02424699
H      1.61431880     0.07674248    -1.49573310
H      1.56871989    -2.71659899     1.15787339
H      2.70914734    -0.66761650     2.22259052
H      2.78262104     0.10596025     0.57622965
H      0.15960547    -0.62749719     2.14258639
      22
Molecule      12015 -2080.75551074   CC1(C)CC1C1CC1
C     -0.10329332     1.54318387    -0.06348814
C     -0.00269147     0.03107022     0.01110272
C     -1.23362054    -0.68627313    -0.51270085
C      1.34188128    -0.61936684    -0.23307896
C      0.74186054    -0.62787088     1.15760651
C      1.37068449     0.12869134     2.28541955
C      0.72407854     0.13640591     3.65033910
C      2.01166055    -0.61902903     3.43038762
H      0.80890097     2.03887545     0.27772338
H     -0.28469290     1.86519005    -1.09587967
H     -0.93343989     1.91579736     0.54850302
H     -1.41930850    -0.43596148    -1.56445752
H     -1.12368360    -1.77335084    -0.44486287
H     -2.12804229    -0.40512006     0.05641656
H      1.37974604    -1.54941876    -0.79146489
H      2.19494343     0.03132843    -0.40228326
H      0.32222080    -1.58157466     1.47399324
H      1.87036055     1.04890760     1.99805712
H      0.75347723     1.05017410     4.23383866
H     -0.18559243    -0.44138089     3.77871171
H      1.96727469    -1.70326929     3.41221802
H      2.92383569    -0.22136698     3.86170707
      20
Molecule      12016 -1894.39335607   CC1(C)CC1C1CO1
C      0.17641725     1.49627610    -0.00948741
C      0.03934727    -0.01425616     0.05272840
C     -1.19918535    -0.55170501    -0.64024001
C      1.29562555    -0.85548957    -0.01007875
C      0.51829702    -0.76486998     1.28197840
C      1.09983848    -0.08221120     2.48098701
C      2.40161816    -0.47346137     3.04384455
O      2.25858157     0.73618019     2.29629722
H      1.08014590     1.84507208     0.49316311
H      0.21614830     1.83248879    -1.05243186
H     -0.68465481     1.98889271     0.45870613
H     -1.20078927    -0.28235563    -1.70323461
H     -1.25737198    -1.64294743    -0.57372252
H     -2.11269625    -0.14000183    -0.19455664
H      1.27187940    -1.78902781    -0.56251388
H      2.24439148    -0.33039611    -0.03856425
H     -0.07695910    -1.63473392     1.55421557
H      0.37265201     0.35022678     3.17131632
H      2.59895433    -0.34222860     4.10666620
H      2.97546865    -1.25680908     2.55149546
      21
Molecule      12017 -1953.34222310   CC1(C)CC1N1CC1
C     -0.07002904     1.53312857     0.01181933
C     -0.01701532     0.01812559     0.01015701
C     -1.23679241    -0.65485029    -0.59019959
C      1.32754647    -0.65024365    -0.19961657
C      0.66798687    -0.69361182     1.15722406
N      1.26443799     0.07895256     2.21175989
C      0.65433932    -0.03399505     3.53282167
C      1.97280574    -0.66649572     3.24759219
H      0.79613768     1.95741991     0.52259014
H     -0.09772754     1.92005915    -1.01363359
H     -0.97044490     1.89298850     0.52447510
H     -1.36502251    -0.36841145    -1.64095832
H     -1.15645746    -1.74615387    -0.55279631
H     -2.15000737    -0.36763487    -0.05519814
H      1.37500195    -1.56467749    -0.78189285
H      2.19687893    -0.00777010    -0.28928520
H      0.22982904    -1.65065870     1.45990005
H      0.59327236     0.88558852     4.10796657
H     -0.20178380    -0.69791712     3.64238190
H      1.99655250    -1.75194980     3.16645560
H      2.89278411    -0.21662493     3.61029482
      21
Molecule      12018 -1954.45228735   CC1(C)CN1C1CC1
C     -0.08541385     1.56754201    -0.19873657
C      0.01176226     0.06222474    -0.03135387
C     -1.24621256    -0.68853542    -0.42302656
C      1.34092577    -0.60177630    -0.20320195
N      0.71799759    -0.52568947     1.11688965
C      1.33410708     0.30318206     2.11325032
C      0.64589442     0.39284551     3.44889817
C      1.92246540    -0.40210619     3.30660933
H      0.85612986     2.07683063     0.01660654
H     -0.36470924     1.81173932    -1.22929475
H     -0.85652623     1.98482661     0.45916630
H     -1.47841527    -0.53835401    -1.48374683
H     -1.12723846    -1.75882813    -0.23900887
H     -2.10600188    -0.33856999     0.16022517
H      1.41865365    -1.59521070    -0.63977039
H      2.19854918     0.04237850    -0.39634454
H      1.86392875     1.19487105     1.77467593
H      0.67445196     1.33659666     3.98203254
H     -0.27640909    -0.16595419     3.55649817
H      1.83927823    -1.48242231     3.31870282
H      2.83368277    -0.00607944     3.74099191
      20
Molecule      12019 -1836.66562247   CC1(C)NC1C1CN1
C      0.20396892     1.48460940    -0.06451773
C      0.01464056    -0.00946844     0.10755873
C     -1.18745682    -0.57442397    -0.62460588
N      1.25579380    -0.81630021     0.09679610
C      0.47114111    -0.71598961     1.34107347
C      1.15491926    -0.04411168     2.49801106
C      2.40502954    -0.63097012     3.04417813
N      2.44025657     0.63658813     2.29620056
H      1.05793926     1.85537086     0.50308111
H      0.35927565     1.72914083    -1.12140275
H     -0.68873036     2.02268455     0.27359186
H     -1.09607080    -0.41072399    -1.70491904
H     -1.29364359    -1.65073393    -0.45207044
H     -2.11303103    -0.08887607    -0.29625218
H      1.09898599    -1.71174549    -0.35794586
H     -0.12343146    -1.58454815     1.62624236
H      0.48383828     0.46804089     3.18560178
H      2.63018233    -0.55270591     4.10414016
H      2.79362568    -1.52193518     2.55674740
H      2.73774622     0.42587910     1.34288599
      19
Molecule      12020 -1771.16869413   CC1(C)NC1C1CO1
C     -0.38900284     1.51100929     0.23112534
C     -0.01119078     0.05133104     0.06773785
C     -1.16096951    -0.84531820    -0.34995725
N      1.31257286    -0.18664310    -0.53564902
C      1.08561722    -0.56602446     0.87296598
C      1.88850296     0.15234711     1.90627035
C      1.76188200    -0.17166803     3.33341353
O      2.88366764    -0.62982924     2.58005630
H      0.48449541     2.13012555     0.44175346
H     -0.84867958     1.88776781    -0.68959158
H     -1.11326009     1.64013486     1.04309276
H     -1.55700938    -0.53589429    -1.32454904
H     -0.84596974    -1.89098055    -0.42685430
H     -1.98509155    -0.79491726     0.37038661
H      1.29781538    -1.01199228    -1.13002146
H      0.97468396    -1.62617042     1.09896632
H      2.22435156     1.14981867     1.62822133
H      1.97498727     0.58947894     4.08296268
H      1.06264435    -0.94611494     3.64841786
      20
Molecule      12021 -1898.78341231   CC1(C)OC1C1CC1
C     -0.08763437     1.53752739    -0.11744203
C     -0.08109282     0.03925155     0.09743198
C     -1.22682129    -0.70049414    -0.56241127
O      1.20044530    -0.60182833    -0.05100645
C      0.59764228    -0.58349526     1.25150011
C      1.30843788     0.14162639     2.34289829
C      0.82143604    -0.02009851     3.76503389
C      2.12161604    -0.64860273     3.34221388
H      0.79334551     2.01399367     0.31456072
H     -0.09823253     1.76172033    -1.18983268
H     -0.98221126     1.98851110     0.32577214
H     -1.22162918    -0.52652971    -1.64426573
H     -1.14573702    -1.77662258    -0.39056011
H     -2.19106939    -0.35566090    -0.17310423
H      0.21432458    -1.55936902     1.56596796
H      1.70215537     1.11462909     2.07262622
H      0.84802962     0.84785757     4.41394180
H     -0.02659073    -0.67514631     3.93748118
H      2.15096886    -1.72697083     3.22572531
H      3.04846273    -0.21466064     3.69966921
      19
Molecule      12022 -1774.93375094   CC1(C)OC1C1CN1
C      0.19426755     1.47077006    -0.06859455
C     -0.01042969    -0.01342665     0.14450674
C     -1.15958502    -0.61965891    -0.63287244
O      1.18791364    -0.82634191     0.13541008
C      0.46272128    -0.69881297     1.36383609
C      1.18921168    -0.02580038     2.49240325
C      2.47693505    -0.59634104     2.96319881
N      2.44833786     0.68310955     2.23282010
H      0.98536898     1.87559156     0.56281793
H      0.44624052     1.66768130    -1.11651536
H     -0.73196576     2.01145310     0.15439800
H     -1.02871898    -0.44597296    -1.70652889
H     -1.21790093    -1.69800082    -0.46645669
H     -2.11102843    -0.16647160    -0.33465634
H     -0.07664433    -1.60298770     1.65767204
H      0.54075138     0.45853098     3.22061144
H      2.75361953    -0.52611055     4.01117523
H      2.85803833    -1.47222311     2.44436496
H      2.70380589     0.49484573     1.26384984
      18
Molecule      12023 -1710.06244955   CC1(C)OC1C1CO1
C      0.34952658     1.46521575    -0.06684281
C      0.03147469     0.00104479     0.13816303
C     -1.15868502    -0.51680375    -0.64252088
O      1.16714760    -0.89287825     0.13113885
C      0.44828752    -0.73745090     1.35014221
C      1.18419806    -0.19171635     2.53727235
C      2.62586044    -0.43050669     2.70726684
O      2.12442035     0.86272964     2.36226660
H      1.26422411     1.74291244     0.45334391
H      0.46845887     1.67056132    -1.13665480
H     -0.47347651     2.08896267     0.29930363
H     -1.00194602    -0.36501266    -1.71598759
H     -1.31110826    -1.58458094    -0.46690150
H     -2.07127863     0.01895007    -0.35970940
H     -0.16013851    -1.60415954     1.62797293
H      0.56736499    -0.09994079     3.43320705
H      3.04846394    -0.51603638     3.70671855
H      3.16309271    -0.93963653     1.91047747
      20
Molecule      12024 -1894.45673452   CC1(O)CC1C1CC1
C     -0.11039195     1.56808311    -0.08681689
C      0.00108045     0.06444146     0.02075445
O     -1.16756613    -0.61710942    -0.37142586
C      1.31583122    -0.63680355    -0.24013586
C      0.71468413    -0.61152494     1.15780076
C      1.36941814     0.12631774     2.28136431
C      0.71785982     0.17396817     3.64296521
C      1.97174950    -0.63904839     3.43535784
H      0.79909896     2.07092626     0.25128954
H     -0.28193670     1.86610683    -1.12888856
H     -0.95118497     1.93390107     0.51112752
H     -1.27545141    -0.48999262    -1.32103436
H      1.28471410    -1.57272952    -0.78700833
H      2.19672210    -0.02842378    -0.42306514
H      0.23652653    -1.54096008     1.45721778
H      1.91018563     1.02122036     1.98657143
H      0.78580318     1.09145084     4.21723207
H     -0.21739572    -0.36093970     3.77098689
H      1.87972607    -1.72022565     3.42486807
H      2.89913188    -0.27812313     3.86647764
      18
Molecule      12025 -1708.24831967   CC1(O)CC1C1CO1
C      0.22245532     1.53245015    -0.06036876
C      0.05399625     0.03455733     0.05383498
O     -1.14461017    -0.45420471    -0.49878715
C      1.25507471    -0.88275416    -0.01090269
C      0.47372254    -0.72797928     1.28000485
C      1.08304626    -0.06675277     2.47564052
C      2.38029682    -0.49111947     3.02248160
O      2.26103977     0.72028999     2.27297283
H      1.13758451     1.86958628     0.42969011
H      0.27310372     1.83018053    -1.11542200
H     -0.63131928     2.04819624     0.39135961
H     -1.11500811    -0.29187440    -1.44852625
H      1.14550120    -1.81421043    -0.55442787
H      2.23793886    -0.42496265    -0.04612249
H     -0.19503328    -1.54710601     1.53097012
H      0.37355208     0.38562142     3.17089140
H      2.59341375    -0.36255977     4.08245459
H      2.92671376    -1.29087488     2.52541906
      19
Molecule      12026 -1766.88092193   CC1(O)CC1N1CC1
C     -0.06690385     1.56244338    -0.01271941
C     -0.00740623     0.05417271     0.01570956
O     -1.17081906    -0.58993516    -0.44470233
C      1.30542629    -0.66643818    -0.21382686
C      0.64775162    -0.67613277     1.15195291
N      1.27140345     0.07811074     2.20172658
C      0.64660587     0.00010819     3.51971061
C      1.93659083    -0.69296504     3.24845036
H      0.80586843     1.99292317     0.48166962
H     -0.10094253     1.93138149    -1.04538625
H     -0.96711636     1.91374653     0.50197186
H     -1.23777714    -0.42820830    -1.39255633
H      1.28146821    -1.58650102    -0.78690869
H      2.20323603    -0.06743890    -0.32080593
H      0.15218001    -1.60776446     1.43753993
H      0.62525381     0.92552347     4.08810753
H     -0.24145568    -0.62046880     3.62446458
H      1.91335641    -1.77854045     3.17210569
H      2.87277909    -0.28175675     3.61527668
      18
Molecule      12027 -1796.97690357   CC1(CC2CC12)C#C
C     -0.08187491     1.57200114     0.04459740
C      0.02807120     0.04186438     0.03010193
C      1.13283019    -0.59825119    -0.91057845
C      1.76214660    -1.28317391     0.30633698
C      2.18764606    -0.25673835     1.31495032
C      0.73543339    -0.63752574     1.23360035
C     -1.27912253    -0.55556765    -0.20938268
C     -2.36418101    -1.03954680    -0.39769053
H      0.89123247     2.03486009     0.22976886
H     -0.45707948     1.93841991    -0.91592008
H     -0.77407920     1.90177225     0.82515347
H      0.69719893    -1.28787552    -1.63371374
H      1.76977814     0.11984870    -1.43813544
H      2.14319488    -2.29642997     0.32079864
H      2.70441651    -0.64393247     2.18749110
H      2.53820602     0.72148971     0.99560611
H      0.20415255    -1.06625524     2.07425966
H     -3.32060162    -1.46801550    -0.56753800
      17
Molecule      12028 -1715.50797672   CC1(CC2CC12)C#N
C     -0.09359518     1.57553665     0.04340733
C      0.03868637     0.04825422     0.03306955
C      1.13412376    -0.60100766    -0.90965652
C      1.76138349    -1.28800061     0.30755057
C      2.18920048    -0.26116439     1.31313508
C      0.73600794    -0.63796783     1.23568601
C     -1.26860920    -0.55958481    -0.21087500
N     -2.30691870    -1.03330395    -0.39790827
H      0.87619715     2.04202488     0.23175890
H     -0.46706036     1.93829649    -0.91881284
H     -0.78931685     1.90074985     0.82234403
H      0.69744458    -1.28844881    -1.63434913
H      1.76880690     0.11826317    -1.43678952
H      2.13553464    -2.30329767     0.32087780
H      2.70172692    -0.64746409     2.18819072
H      2.54259063     0.71549087     0.99258022
H      0.20254829    -1.05996023     2.07793330
      17
Molecule      12029 -1669.61507170   CC1(CC2CN12)C#C
C     -0.13569967     1.60163069     0.01280296
C      0.02765075     0.08128934    -0.00226256
C      1.12004611    -0.54900414    -0.93832375
C      1.75331993    -1.11915192     0.32510210
C      2.08813693    -0.05015764     1.27938335
N      0.69050678    -0.52968167     1.23685765
C     -1.27245973    -0.55396999    -0.18191081
C     -2.34770812    -1.06219163    -0.35502226
H      0.82530094     2.11599547     0.08664716
H     -0.62523315     1.93141501    -0.90808490
H     -0.76005008     1.90178331     0.85906516
H      0.70576344    -1.29876982    -1.61137712
H      1.73417589     0.15156590    -1.51222263
H      2.09282345    -2.14226347     0.44638700
H      2.57905064    -0.33152546     2.20592680
H      2.34577536     0.94259239     0.92138219
H     -3.29686474    -1.51694144    -0.49606181
      16
Molecule      12030 -1587.17162265   CC1(CC2CN12)C#N
C     -0.14775513     1.60300707     0.00939695
C      0.04101334     0.08694939    -0.00199205
C      1.12491300    -0.54933418    -0.94054910
C      1.75642586    -1.12123633     0.32448874
C      2.08632028    -0.05323332     1.28100790
N      0.68747870    -0.52910266     1.23286327
C     -1.26198025    -0.56120622    -0.18661601
N     -2.29025272    -1.05713116    -0.36516337
H      0.80990582     2.12262878     0.07984561
H     -0.64179977     1.92734043    -0.91091841
H     -0.77110803     1.89812909     0.85794768
H      0.71114967    -1.29849144    -1.61473642
H      1.73649293     0.15275039    -1.51400599
H      2.09050359    -2.14547058     0.44574333
H      2.56896702    -0.33703630     2.21067643
H      2.34604026     0.94015893     0.92680734
      17
Molecule      12031 -1671.95630953   CC1(CC2NC12)C#C
C     -0.03999041     1.55071262     0.07424249
C      0.01194873     0.02090601     0.02070997
C      1.11869749    -0.62310411    -0.92701592
C      1.73801926    -1.28859997     0.30258854
N      2.12016064    -0.18684980     1.22098133
C      0.72726051    -0.68623045     1.20590791
C     -1.30191227    -0.55566442    -0.22083437
C     -2.39264898    -1.02595743    -0.41113477
H      0.95035953     1.94049267     0.31826018
H     -0.35762601     1.95784604    -0.89044603
H     -0.75244519     1.88760493     0.83344644
H      0.68325206    -1.32562252    -1.63779957
H      1.76235320     0.09164905    -1.44557911
H      2.23123447    -2.25081823     0.35656327
H      2.57588084    -0.60777615     2.03015218
H      0.25294907    -1.07321237     2.09924977
H     -3.35549881    -1.43889779    -0.58306672
      16
Molecule      12032 -1590.24767406   CC1(CC2NC12)C#N
C     -0.04682112     1.55541763     0.07436409
C      0.02068849     0.02716511     0.02193596
C      1.11758494    -0.62700585    -0.92754892
C      1.73631772    -1.29280639     0.30287539
N      2.11541883    -0.19010258     1.21822443
C      0.72542139    -0.68956982     1.20722063
C     -1.29544076    -0.55405755    -0.22496522
N     -2.34011305    -1.01369142    -0.41159124
H      0.94200524     1.94394740     0.32433868
H     -0.35890516     1.96223039    -0.89179397
H     -0.76288988     1.88900147     0.83109943
H      0.68072294    -1.32894013    -1.63812697
H      1.75835627     0.08856143    -1.44724052
H      2.22644049    -2.25604398     0.35609869
H      2.57386643    -0.60311168     2.02960701
H      0.24763362    -1.07239162     2.09995987
      16
Molecule      12033 -1610.05877551   CC1(CC2OC12)C#C
C     -0.03222315     1.54888135     0.06930209
C      0.00424281     0.01955455     0.00510122
C      1.11315622    -0.62360191    -0.93944965
C      1.73935553    -1.26683512     0.30038718
O      2.07525777    -0.20648841     1.20899213
C      0.73214182    -0.68292189     1.19296786
C     -1.31043415    -0.55554708    -0.22702459
C     -2.40050532    -1.03524897    -0.39613154
H      0.96225063     1.92666441     0.31758426
H     -0.34097923     1.96694957    -0.89329793
H     -0.74177769     1.88947894     0.82921789
H      0.68519437    -1.34179740    -1.63988270
H      1.75236880     0.08651999    -1.46949347
H      2.30789102    -2.18525444     0.38244140
H      0.29839299    -1.02760241     2.12447049
H     -3.36376097    -1.45388838    -0.55210792
      15
Molecule      12034 -1527.68121495   CC1(CC2OC12)C#N
C     -0.04167096     1.55059193     0.07023232
C      0.01151891     0.02255156     0.00941915
C      1.10837291    -0.63038891    -0.93894162
C      1.74032629    -1.26937898     0.30073596
O      2.07319446    -0.20418254     1.20397213
C      0.73560429    -0.68549338     1.19739821
C     -1.30618801    -0.55707687    -0.22496821
N     -2.35117539    -1.02236362    -0.39503186
H      0.95157808     1.92918664     0.31995163
H     -0.34900473     1.96622832    -0.89339413
H     -0.75241269     1.88854188     0.82974425
H      0.67812543    -1.35087054    -1.63577477
H      1.74090095     0.08057327    -1.47460191
H      2.31102120    -2.18584883     0.38227867
H      0.30188040    -1.02436503     2.13058198
      16
Molecule      12035 -1587.13271706   CC1(CN2CC12)C#N
C     -0.07404062     1.57240074     0.02287514
C      0.03704996     0.04304199     0.02426139
C      1.13937204    -0.64670213    -0.85851123
N      1.71932142    -1.38458051     0.31413417
C      2.18696643    -0.34300003     1.24326829
C      0.74392364    -0.64435058     1.21094965
C     -1.27721846    -0.54887383    -0.21862686
N     -2.32436532    -1.00054395    -0.40888928
H      0.90015174     2.02969369     0.20936399
H     -0.44199026     1.92943686    -0.94342605
H     -0.76903423     1.91178601     0.79626879
H      0.73924122    -1.34508176    -1.59315032
H      1.84155032     0.03863564    -1.34443407
H      2.75113225    -0.74459499     2.07921067
H      2.57500519     0.59092651     0.84349055
H      0.22283783    -1.13802605     2.02406710
      16
Molecule      12036 -1586.89300844   CC1(NC2CC12)C#N
C     -0.09539686     1.57633568     0.01413612
C      0.05808604     0.05842530     0.05968886
N      1.14420479    -0.49917995    -0.83985071
C      1.68295223    -1.27887544     0.30181797
C      2.22221938    -0.30979917     1.29965368
C      0.73883807    -0.60674518     1.28051389
C     -1.22628509    -0.59830301    -0.20765333
N     -2.23435290    -1.11682115    -0.43748114
H      0.86428456     2.05016824     0.22851752
H     -0.42564932     1.89817476    -0.97743917
H     -0.83224169     1.91146991     0.75008671
H      0.74213067    -1.09905438    -1.55347417
H      1.99413555    -2.31061463     0.20116669
H      2.73624940    -0.74272906     2.15189701
H      2.61792375     0.64189570     0.95840936
H      0.20309274    -0.98899008     2.13848386
      16
Molecule      12037 -1605.83124422   CC1(OC2CC12)C#C
C     -0.04934603     1.56806040     0.01681035
C      0.04677599     0.04926013     0.07999067
O      1.08593156    -0.48226901    -0.81780494
C      1.66898147    -1.21873230     0.26204181
C      2.21713976    -0.29319872     1.29753382
C      0.73759554    -0.62444852     1.28509761
C     -1.23897677    -0.57656119    -0.21983032
C     -2.30830501    -1.07598366    -0.44668808
H      0.90576747     2.02787620     0.27887399
H     -0.32229862     1.88055345    -0.99493174
H     -0.81930543     1.92473600     0.70696389
H      1.99561258    -2.23282199     0.06659244
H      2.76114964    -0.76604060     2.10992196
H      2.58721880     0.68476022     1.00611607
H      0.21521395    -1.07576616     2.11650389
H     -3.24839543    -1.52275913    -0.65833694
      15
Molecule      12038 -1522.64796149   CC1(OC2CC12)C#N
C     -0.06496663     1.57160851     0.01460995
C      0.06334266     0.05754061     0.08333477
O      1.08528422    -0.47788843    -0.81090503
C      1.66803206    -1.22573065     0.26831481
C      2.22044617    -0.29964882     1.29773152
C      0.73871753    -0.62072966     1.29095420
C     -1.22731698    -0.58732211    -0.22014996
N     -2.24854538    -1.08206139    -0.43765795
H      0.88056657     2.04283502     0.28862330
H     -0.32970460     1.87892462    -1.00072765
H     -0.84760336     1.91649978     0.69637238
H      1.98213443    -2.24178117     0.06678655
H      2.75871202    -0.77211238     2.11374220
H      2.59744371     0.67409474     1.00158267
H      0.21303701    -1.06249686     2.12504100
      16
Molecule      12039 -1593.97570782   NC1(CC2CC12)C#N
N     -0.10240458     1.48620286    -0.01024727
C     -0.05184787     0.02775221     0.00436773
C      0.23871586    -0.61082680     1.41678408
C     -1.12922499    -1.29783060     1.37040343
C     -2.21686322    -0.27777788     1.20832309
C     -1.42171395    -0.68556847     0.00038137
C      0.83860959    -0.51995811    -1.03149483
N      1.54606492    -0.90541473    -1.86196467
H      0.83516068     1.86707161     0.09006718
H     -0.45331955     1.81350947    -0.90691909
H      1.08200387    -1.30155474     1.38907921
H      0.38884458     0.12315609     2.21343382
H     -1.32530659    -2.30738408     1.70707131
H     -3.22871674    -0.66895386     1.22913190
H     -2.10322319     0.72154017     1.61622640
H     -1.86581740    -1.13391585    -0.87895425
      15
Molecule      12040 -1467.92474323   NC1(CC2NC12)C#N
N      0.06693719     1.46129042    -0.01593950
C      0.02362252     0.01213968     0.00007523
C      0.24288822    -0.64188704     1.43013109
C     -1.13660718    -1.28823583     1.31230468
N     -2.09251562    -0.16894538     1.11873087
C     -1.35777326    -0.71911164    -0.03989433
C      0.93788121    -0.53366536    -1.00203471
N      1.63180112    -0.98406140    -1.80909549
H     -0.09376058     1.81229178    -0.95600657
H     -0.69887421     1.79028494     0.56833967
H      1.06850178    -1.35392820     1.43619237
H      0.36494332     0.08679080     2.23382519
H     -1.46142062    -2.23470436     1.72310504
H     -3.03367984    -0.55841613     1.09337348
H     -1.86924548    -1.11240254    -0.90967632
      14
Molecule      12041 -1404.77470031   NC1(CC2OC12)C#N
N      0.08560313     1.46088993    -0.01173812
C      0.04157548     0.01246342    -0.00296062
C      0.24975154    -0.64498136     1.42666219
C     -1.14445668    -1.26000594     1.30459966
O     -2.06335160    -0.17448632     1.08344562
C     -1.35613829    -0.70122366    -0.03573092
C      0.94816124    -0.53801356    -1.00787946
N      1.62825557    -0.99802969    -1.82128843
H     -0.07341997     1.82026673    -0.94884763
H     -0.67336819     1.79471259     0.57777605
H      1.05924704    -1.37611369     1.43406901
H      0.38609625     0.07669429     2.23424838
H     -1.54042819    -2.15909870     1.75854803
H     -1.92505505    -1.04421290    -0.89217979
      15
Molecule      12042 -1465.33940422   NC1(CN2CC12)C#N
N     -0.09424730     1.48011437     0.01640714
C     -0.04215454     0.02171355     0.00808937
C      0.19202249    -0.65367422     1.39966596
N     -1.11551477    -1.39007404     1.34241439
C     -2.15511888    -0.35041146     1.24568962
C     -1.40484375    -0.69338275     0.02452538
C      0.84949818    -0.51311559    -1.03214184
N      1.56303446    -0.88051298    -1.86517435
H      0.84316943     1.85652393     0.13625847
H     -0.42755794     1.82178965    -0.88202567
H      1.02457548    -1.35712717     1.41069615
H      0.27717759     0.05114008     2.23172909
H     -3.15897687    -0.75392634     1.33132468
H     -1.99434093     0.61400779     1.71872750
H     -1.82905616    -1.21831482    -0.82407707
      16
Molecule      12043 -1611.77501391   OC1(CC2CC12)C#C
O     -0.11790678     1.41556187    -0.07465978
C     -0.03780522     0.00202498    -0.00274450
C      0.24011839    -0.63065664     1.42466084
C     -1.14081476    -1.28837438     1.37258339
C     -2.19732761    -0.23530786     1.21871846
C     -1.42013226    -0.66264475     0.00420670
C      0.85561776    -0.52669435    -1.02904827
C      1.61637532    -0.93182800    -1.86785721
H      0.77528050     1.75720273    -0.19228877
H      1.07433545    -1.33306250     1.40654685
H      0.39370960     0.10679196     2.21862859
H     -1.36467666    -2.29375725     1.70424465
H     -3.22274801    -0.58984461     1.23928800
H     -2.05350499     0.75680937     1.63567938
H     -1.89216645    -1.08638786    -0.87267252
H      2.27964380    -1.29436045    -2.61402471
      15
Molecule      12044 -1528.85654018   OC1(CC2CC12)C#N
O     -0.10622183     1.41723799    -0.08429014
C     -0.03845766     0.01315590     0.01411431
C      0.23884601    -0.62801516     1.43436831
C     -1.13820508    -1.29388335     1.36950452
C     -2.19805067    -0.24627054     1.21535978
C     -1.41313775    -0.66099599     0.00142384
C      0.86547052    -0.53351433    -1.01001425
N      1.60047083    -0.93705369    -1.80594426
H      0.78912700     1.77422591    -0.05693718
H      1.07810661    -1.32442216     1.41859537
H      0.38420704     0.10735998     2.23137551
H     -1.35442417    -2.30371902     1.69101431
H     -3.22129129    -0.60656536     1.22333924
H     -2.06390314     0.74425485     1.63899151
H     -1.87569755    -1.07852205    -0.88285669
      15
Molecule      12045 -1483.48886059   OC1(CC2NC12)C#C
O     -0.09264494     1.43066834    -0.04972056
C     -0.02460730     0.02606394     0.02146973
C      0.24521108    -0.64325262     1.44356693
C     -1.11239558    -1.33648781     1.31452442
N     -2.10503540    -0.24131652     1.25353667
C     -1.40084198    -0.65974763     0.02052814
C      0.85695247    -0.52315886    -1.00604084
C      1.60867454    -0.93626103    -1.84906934
H      0.79523250     1.76236470    -0.22092907
H      1.10809124    -1.30959462     1.43626830
H      0.31032479     0.07710315     2.26132239
H     -1.38343611    -2.33162050     1.64141783
H     -3.03108476    -0.66672258     1.20837620
H     -1.94212809    -0.99452950    -0.85527947
H      2.26483344    -1.30660350    -2.59792932
      14
Molecule      12046 -1403.74872233   OC1(CC2NC12)C#N
O     -0.00133515     1.37854096    -0.08082753
C      0.02742849    -0.01581112    -0.01853781
C      0.30947658    -0.68270186     1.40163575
C     -1.10320358    -1.25989050     1.36053035
N     -2.01293510    -0.09879295     1.18001968
C     -1.35866415    -0.71410933     0.00397237
C      0.91225268    -0.52430551    -1.06653752
N      1.59740263    -0.97404654    -1.88049524
H     -0.74430380     1.63054426     0.48902687
H      1.09266165    -1.44026740     1.35245635
H      0.52088053     0.03511435     2.19686603
H     -1.46026448    -2.17869387     1.80573939
H     -2.97474928    -0.43196992     1.20860150
H     -1.92462911    -1.09155657    -0.83759585
      14
Molecule      12047 -1421.36918822   OC1(CC2OC12)C#C
O     -0.09399202     1.42669062    -0.04927234
C     -0.00916765     0.02380178     0.01782244
C      0.26151630    -0.64063374     1.44196759
C     -1.10743098    -1.31467637     1.31836619
O     -2.07089530    -0.26174364     1.21609484
C     -1.39435305    -0.66295658     0.03068480
C      0.86302512    -0.52510888    -1.01495604
C      1.59429120    -0.94723716    -1.87136641
H      0.78799779     1.77120199    -0.22598895
H      1.11506438    -1.31974495     1.43561846
H      0.33760797     0.07833145     2.25979033
H     -1.44243033    -2.26972634     1.70294199
H     -1.98818271    -0.96153164    -0.82492762
H      2.23541943    -1.32414878    -2.62992904
      13
Molecule      12048 -1337.47870232   OC1(CC2OC12)C#N
O     -0.09695568     1.42611988    -0.06614427
C     -0.01647215     0.03326961     0.02851303
C      0.26142994    -0.63871710     1.44370439
C     -1.10480810    -1.31954402     1.31660767
O     -2.06984722    -0.26933385     1.21495471
C     -1.39610609    -0.66503637     0.03022560
C      0.86456988    -0.53139218    -1.00556659
N      1.57153526    -0.95373305    -1.81695626
H      0.79386165     1.79424019    -0.04638683
H      1.11939310    -1.31227501     1.43512603
H      0.33465710     0.07785699     2.26366215
H     -1.43413124    -2.27700036     1.69873818
H     -1.98419892    -0.96002499    -0.82986703
      15
Molecule      12049 -1484.31027049   OC1(CN2CC12)C#C
O      0.07974272     1.40149592     0.14069421
C      0.02008443    -0.01021762     0.04627224
C      0.17964514    -0.70227766     1.43307710
N     -1.15654520    -1.38221688     1.32840413
C     -2.14200664    -0.29298425     1.22120810
C     -1.38095745    -0.65672844     0.01228289
C      0.90772737    -0.51450300    -0.99451038
C      1.62150728    -0.89905701    -1.88233817
H      0.05878413     1.76415560    -0.75213686
H      0.98472503    -1.43590931     1.46484197
H      0.26700619    -0.00493378     2.27133180
H     -3.16772609    -0.64273462     1.28276332
H     -1.94418855     0.65686644     1.71164022
H     -1.81427492    -1.15120185    -0.85053769
H      2.26242470    -1.24603897    -2.65522855
      14
Molecule      12050 -1400.06398672   OC1(CN2CC12)C#N
O     -0.09722131     1.41263451    -0.05435072
C     -0.02621006     0.00812823     0.01569068
C      0.19226429    -0.67871633     1.41106907
N     -1.12872378    -1.38693808     1.33097920
C     -2.13673902    -0.31850653     1.24638720
C     -1.39690948    -0.66571097     0.01838169
C      0.87891568    -0.52062345    -1.01388457
N      1.62112224    -0.90038482    -1.81446794
H      0.79757297     1.77009873    -0.09672190
H      1.01426438    -1.39483421     1.42709086
H      0.27927498     0.02153194     2.24724364
H     -3.15385912    -0.68982513     1.31847123
H     -1.95368750     0.63245125     1.73908741
H     -1.84298622    -1.15711996    -0.83810521
      18
Molecule      12051 -1773.17170435   CC1(CC2CC12)C=O
C     -0.03896557     1.69869538     0.33839092
C      0.01410587     0.18288699     0.14331038
C      0.96262954    -0.42220489    -0.94219821
C      1.64761122    -1.27026062     0.13657255
C      2.24001891    -0.38268192     1.19249049
C      0.76039311    -0.65570866     1.21706647
C     -1.40064000    -0.35595599     0.03039890
O     -1.81059089    -1.11266472    -0.81119368
H      0.95328834     2.10178126     0.55632901
H     -0.41424217     2.19878837    -0.56134891
H     -0.69789574     1.96800765     1.17227790
H      0.39345794    -1.00489780    -1.66763579
H      1.60657092     0.29161388    -1.46542427
H      1.94606982    -2.30452858     0.02084032
H      2.80303350    -0.88713212     1.97168172
H      2.62881946     0.59912845     0.93346178
H      0.28368174    -1.13055422     2.06758426
H     -2.07371326     0.00688627     0.84365131
      17
Molecule      12052 -1647.24498664   CC1(CC2CN12)C=O
C     -0.11469724     1.69626098     0.24948507
C      0.02514824     0.18600666     0.09696859
C      0.96558735    -0.41660247    -0.97621914
C      1.67269997    -1.12595808     0.17633636
C      2.16005207    -0.16194942     1.17861687
N      0.73490107    -0.54542231     1.22615159
C     -1.37130170    -0.42533536     0.07316694
O     -1.86400378    -1.00673173    -0.85681019
H      0.85753622     2.18400732     0.35377999
H     -0.60920894     2.12199904    -0.63009611
H     -0.71319530     1.94241624     1.13350482
H      0.42427762    -1.07584139    -1.65546406
H      1.57670469     0.28132779    -1.55495211
H      1.94856725    -2.17503390     0.19427819
H      2.71358843    -0.54795146     2.02917985
H      2.44713255     0.84169320     0.87567048
H     -1.91669698    -0.28641995     1.03303603
      17
Molecule      12053 -1647.64847523   CC1(CC2NC12)C=O
C      0.02801538     1.67259442     0.37770650
C     -0.00431866     0.16571920     0.13367650
C      0.94101892    -0.44111504    -0.96303427
C      1.62161214    -1.27710151     0.12302222
N      2.16774266    -0.31428242     1.11385644
C      0.74423380    -0.71445132     1.17868325
C     -1.43310311    -0.32422324     0.01087770
O     -1.85304443    -1.08936114    -0.81891905
H      1.04491379     1.97730936     0.63323618
H     -0.28897152     2.22345095    -0.51431933
H     -0.63650310     1.95725461     1.20224833
H      0.36896674    -1.03610018    -1.67633110
H      1.58892529     0.26925742    -1.48099309
H      2.03980526    -2.27143053     0.03018783
H      2.65812208    -0.85497587     1.82647141
H      0.32917221    -1.16602906     2.07239569
H     -2.10860993     0.08312993     0.80012411
      16
Molecule      12054 -1585.30791952   CC1(CC2OC12)C=O
C      0.05489105     1.66701622     0.38976334
C     -0.01279704     0.16628423     0.12126360
C      0.92201265    -0.43759399    -0.98680778
C      1.61709400    -1.26800779     0.09514192
O      2.12747719    -0.35564935     1.08469172
C      0.75533850    -0.72815767     1.15256769
C     -1.44642387    -0.30934091     0.00835597
O     -1.86382737    -1.10839042    -0.79059757
H      1.08071680     1.94610920     0.64041222
H     -0.25531462     2.24035773    -0.49009774
H     -0.59489597     1.95368265     1.22484963
H      0.34679281    -1.04118566    -1.69098599
H      1.56195805     0.27107598    -1.51669576
H      2.11076347    -2.22865754     0.01399672
H      0.39179480    -1.15331517     2.08168594
H     -2.12469532     0.13643506     0.77306801
      17
Molecule      12055 -1645.00226780   CC1(CN2CC12)C=O
C     -0.04135541     1.67420666     0.31942491
C      0.01159411     0.15532211     0.14022521
C      0.96604815    -0.48290494    -0.90229989
N      1.61207854    -1.37446413     0.12951043
C      2.24014633    -0.45993735     1.09808217
C      0.78257879    -0.67233268     1.18840598
C     -1.40987918    -0.37258507     0.02479232
O     -1.84048347    -1.05561861    -0.86618229
H      0.95038260     2.08049042     0.53236628
H     -0.41846022     2.16085433    -0.58663416
H     -0.70166331     1.95214434     1.14922340
H      0.43326313    -1.07735024    -1.64473054
H      1.67081196     0.19370113    -1.39594492
H      2.85993394    -0.97303912     1.82744171
H      2.64396703     0.48783347     0.74856493
H      0.32412017    -1.21738800     2.00913567
H     -2.06410390    -0.06161573     0.87372078
      16
Molecule      12056 -1582.93844377   CC1(OC2CC12)C=O
C      0.02159358     1.66616756    -0.04417794
C      0.08009487     0.15617228     0.00975179
O      1.11111036    -0.44206760    -0.84445860
C      1.59714754    -1.22520890     0.24932825
C      2.15399574    -0.34562525     1.31615917
C      0.65649769    -0.57318701     1.23820127
C     -1.24713469    -0.49807448    -0.36694842
O     -2.32275179     0.02795624    -0.25594721
H      0.92879525     2.11373594     0.36621273
H     -0.09424466     1.99991239    -1.07979044
H     -0.84576573     2.01621659     0.52100854
H      1.87056100    -2.25516262     0.05553857
H      2.62787586    -0.86115374     2.14596009
H      2.59667693     0.60976662     1.05219350
H      0.07521966    -0.98300722     2.05278195
H     -1.12677501    -1.53382876    -0.75337123
      16
Molecule      12057 -1592.12204485   OC1(CC2CC12)C=O
O     -0.05434433     1.46249149    -0.05194117
C     -0.05839215     0.07291274     0.01605072
C      0.22420706    -0.59593327     1.42687591
C     -1.12254814    -1.31224424     1.33652184
C     -2.21734175    -0.29627404     1.21692446
C     -1.42208654    -0.64150136    -0.01072545
C      0.87859435    -0.50211413    -1.01737549
O      1.51656997     0.19894627    -1.76620489
H      0.56960091     1.69323565    -0.75925431
H      1.09472708    -1.25730351     1.42534726
H      0.33210593     0.13566144     2.23189404
H     -1.30608830    -2.33782560     1.62832778
H     -3.22822937    -0.69060355     1.21892918
H     -2.11421571     0.68268938     1.67618871
H     -1.89345244    -1.04613994    -0.89886056
H      0.95034176    -1.60825740    -1.04728836
      15
Molecule      12058 -1464.66357652   OC1(CC2NC12)C=O
O      0.19468985     1.51051767     0.39845881
C      0.11470297     0.14848286     0.09660337
C      0.23968981    -0.89496012     1.27619127
C     -1.20802078    -1.30308521     1.02204368
N     -2.01779453    -0.05818078     1.12552746
C     -1.32457545    -0.39155402    -0.14121217
C      1.04028089    -0.11707982    -1.07265488
O      1.49154726    -1.19713744    -1.35463229
H     -0.55818294     1.68713694     0.98127495
H      0.95271942    -1.67844292     1.01325378
H      0.46445173    -0.46611655     2.25493089
H     -1.66647066    -2.27063384     1.17889885
H     -2.99942217    -0.30623202     1.01122807
H     -1.86435963    -0.48081315    -1.07582519
H      1.25384185     0.79339742    -1.67324529
      14
Molecule      12059 -1400.66200325   OC1(CC2OC12)C=O
O     -0.07369743     1.45345249    -0.04181756
C     -0.04989005     0.07221207     0.02336069
C      0.24513705    -0.61551522     1.43201395
C     -1.08944990    -1.34892226     1.29523143
O     -2.09574781    -0.33895246     1.22472902
C     -1.41047787    -0.67546399     0.02265106
C      0.88348109    -0.49654260    -1.01892555
O      1.50473034     0.21621405    -1.77051270
H      0.54836674     1.69807319    -0.74674228
H      1.13153813    -1.25508683     1.43619761
H      0.28963515     0.10166870     2.25251934
H     -1.37770094    -2.32779250     1.65672390
H     -2.01521084    -0.97539256    -0.82594665
H      0.97388896    -1.60084123    -1.05255484
      15
Molecule      12060 -1464.41822032   OC1(CN2CC12)C=O
O     -0.02576244     1.45805315    -0.01854148
C     -0.04133995     0.06966853     0.01723261
C      0.18857635    -0.65127397     1.39572409
N     -1.09892037    -1.41268257     1.28552456
C     -2.14413199    -0.37879147     1.25652982
C     -1.40363318    -0.63532952     0.00775151
C      0.88566477    -0.49422067    -1.03426775
O      1.52918047     0.22200994    -1.76292949
H      0.59759107     1.70027781    -0.72342672
H      1.04270522    -1.33148812     1.42374053
H      0.23723528     0.03707374     2.24407509
H     -3.14757973    -0.78802401     1.31759025
H     -1.99062263     0.55086500     1.79884353
H     -1.86323671    -1.10440884    -0.85668205
H      0.94541749    -1.59930565    -1.09189010
      20
Molecule      12061 -1891.66557241   CC1(CO)CC2CC12
C     -0.08916972     1.60946194     0.08764122
C      0.01259442     0.08659493     0.04513108
C     -1.35872459    -0.54095016    -0.18841608
O     -1.83915096    -0.12357412    -1.45959300
C      1.07841682    -0.54692197    -0.92507625
C      1.70470817    -1.28619744     0.26262260
C      2.17828995    -0.29740667     1.28846467
C      0.71290639    -0.62448123     1.22224216
H      0.89015727     2.07719151     0.22230983
H     -0.52407371     1.98761102    -0.84170535
H     -0.73096431     1.93352840     0.91586108
H     -1.27051057    -1.63798392    -0.13880681
H     -2.04466252    -0.22740927     0.61658582
H     -2.70612080    -0.51499358    -1.59762181
H      0.61554287    -1.19263627    -1.67316448
H      1.73875187     0.15949407    -1.43902010
H      2.05702358    -2.31054077     0.25254773
H      2.69984547    -0.72052761     2.14139867
H      2.55306906     0.67656337     0.98312927
H      0.19366152    -1.05459489     2.07276627
      19
Molecule      12062 -1767.09804020   CC1(CO)CC2CN12
C     -0.12789496     1.64516563     0.05112640
C      0.01515801     0.13159457    -0.00250046
C     -1.34832242    -0.53407595    -0.16388946
O     -1.87429654    -0.16260272    -1.43080245
C      1.07401735    -0.49049114    -0.96357164
C      1.69674854    -1.12082676     0.27779233
C      2.06019632    -0.09563413     1.27178672
N      0.65207378    -0.52675235     1.21170889
H      0.83622576     2.15967307     0.06031265
H     -0.68635646     1.98787712    -0.82420718
H     -0.68159290     1.94041379     0.94951061
H     -1.22429412    -1.62387156    -0.08136347
H     -2.00282731    -0.21143506     0.66049806
H     -2.74133766    -0.56588406    -1.52649483
H      0.63317697    -1.19936934    -1.66538181
H      1.71443193     0.20045419    -1.51978143
H      2.01044600    -2.15566006     0.37177707
H      2.55063407    -0.42566864     2.18271753
H      2.34204402     0.90311956     0.94932828
      19
Molecule      12063 -1765.95032539   CC1(CO)CC2NC12
C     -0.04351105     1.59058803     0.12385650
C     -0.00493245     0.06910609     0.04281249
C     -1.38783735    -0.52630424    -0.19276147
O     -1.85044112    -0.09835656    -1.46623466
C      1.05633999    -0.57086850    -0.93975699
C      1.67596636    -1.29593872     0.25649002
N      2.12118688    -0.23361430     1.19402713
C      0.70603439    -0.67352810     1.19580135
H      0.95503810     1.98319944     0.32729604
H     -0.41095161     2.01440131    -0.81477942
H     -0.71372705     1.92187345     0.92661901
H     -1.32966951    -1.62616259    -0.14184387
H     -2.06942482    -0.19451614     0.60851213
H     -2.72760113    -0.46539626    -1.60738477
H      0.58779541    -1.22711294    -1.67485046
H      1.72342787     0.13017260    -1.44667236
H      2.13556887    -2.27656969     0.28042359
H      2.57364308    -0.69891247     1.98086637
H      0.25128617    -1.06450955     2.09991647
      18
Molecule      12064 -1703.95866494   CC1(CO)CC2OC12
C     -0.03348885     1.58473520     0.12538435
C     -0.01327043     0.06372047     0.03439875
C     -1.40063114    -0.52310004    -0.19291269
O     -1.86492582    -0.09259698    -1.46442874
C      1.04669861    -0.57499602    -0.95106931
C      1.68069793    -1.27848030     0.25223154
O      2.08088075    -0.25693893     1.17808923
C      0.71505887    -0.67702356     1.18361741
H      0.97065473     1.96397647     0.32908387
H     -0.39448251     2.01908065    -0.81073553
H     -0.69793946     1.92086158     0.93047251
H     -1.35085799    -1.62360320    -0.14125873
H     -2.07550547    -0.18627363     0.61145858
H     -2.74829795    -0.44721599    -1.59955084
H      0.58203095    -1.24811249    -1.67402196
H      1.70506810     0.12325746    -1.47286035
H      2.21568627    -2.21993065     0.30063884
H      0.31022881    -1.03289963     2.12591893
      19
Molecule      12065 -1764.86724404   CC1(CO)CN2CC12
C     -0.07259358     1.61154714     0.05999664
C      0.01078485     0.08769959     0.03504955
C     -1.36549715    -0.53138501    -0.19852639
O     -1.82485504    -0.11785536    -1.47759899
C      1.07944454    -0.58896942    -0.87658053
N      1.64649347    -1.39275248     0.26711230
C      2.17358454    -0.39337057     1.21206403
C      0.71723037    -0.62367149     1.19653060
H      0.91101545     2.06967801     0.19514714
H     -0.49855378     1.98193378    -0.87641000
H     -0.71662706     1.95219331     0.87950953
H     -1.28719484    -1.62791565    -0.13888487
H     -2.05449045    -0.20243726     0.59756191
H     -2.67762229    -0.53023967    -1.64109507
H      0.65624786    -1.24054372    -1.64244950
H      1.81445824     0.07663253    -1.34158369
H      2.73672279    -0.83616168     2.02833804
H      2.59540101     0.53083138     0.82287750
H      0.20617475    -1.11692444     2.01997642
      18
Molecule      12066 -1705.62658511   CC1(CO)OC2CC12
C     -0.12132786     1.61913351     0.13252397
C     -0.03808417     0.10497415     0.15470111
C     -1.38742662    -0.55824675    -0.13708343
O     -1.80510145    -0.28347333    -1.45823586
O      0.90593592    -0.41984186    -0.85722501
C      1.56002842    -1.19930359     0.14863167
C      2.21856153    -0.31931783     1.16061000
C      0.73538869    -0.61269037     1.26722601
H      0.86579102     2.07740319     0.21989059
H     -0.58275271     1.94948144    -0.80191689
H     -0.74324217     1.97035849     0.96295393
H     -1.29950967    -1.64107174     0.04235283
H     -2.15955585    -0.16572443     0.53412769
H     -1.06094195    -0.54025872    -2.01823490
H      1.85105336    -2.21289438    -0.10049329
H      2.82577256    -0.83276076     1.90010380
H      2.58468243     0.65973591     0.86766884
H      0.28521145    -1.08047239     2.13307130
      22
Molecule      12067 -2079.33357428   CCC1(C)CC2CC12
C      0.10431342     1.54095352    -0.08748707
C      0.00706925     0.02707786     0.13812772
C     -1.41103905    -0.55129586     0.03625158
C     -2.33726406     0.01574195     1.11573423
C     -2.10735654    -0.51459584    -1.37855898
C     -2.26506754    -2.03855822    -1.32872919
C     -0.91602689    -2.69106839    -1.23488875
C     -1.51977701    -2.09318576     0.00512636
H      1.14845612     1.86907541    -0.07452483
H     -0.31914080     1.82626861    -1.05691150
H     -0.42580250     2.10644976     0.68472545
H      0.65265873    -0.47800213    -0.58943833
H      0.41584058    -0.22238137     1.12713828
H     -2.48153469     1.09470910     1.00117828
H     -3.32321535    -0.45831527     1.06737434
H     -1.92941512    -0.16512041     2.11769506
H     -3.05261917     0.03307138    -1.36148359
H     -1.50317854    -0.13550788    -2.21050691
H     -3.14518678    -2.58863153    -1.63899792
H     -0.91884001    -3.77641559    -1.26420763
H     -0.05188961    -2.24217595    -1.71918112
H     -1.73237870    -2.70165247     0.87792640
      21
Molecule      12068 -1954.26340700   CCC1(C)CC2NC12
C      0.12512325     1.50541523    -0.11197596
C     -0.00974213    -0.00310218     0.12487699
C     -1.44339040    -0.53833694     0.05153466
C     -2.35120399     0.03188508     1.14202155
C     -2.14884521    -0.49616007    -1.36722315
C     -2.27301638    -2.02016979    -1.31179717
N     -0.88496427    -2.54248223    -1.23338412
C     -1.57037614    -2.07839557    -0.00414882
H      1.17793606     1.80492792    -0.10979582
H     -0.29720361     1.79566694    -1.08044539
H     -0.38312659     2.09200789     0.65997054
H      0.58713840    -0.54515980    -0.61506403
H      0.40850764    -0.25540098     1.10963753
H     -2.49001291     1.11120348     1.02573346
H     -3.34209243    -0.43456126     1.11116694
H     -1.92912333    -0.14717340     2.13831126
H     -3.10712632     0.02769643    -1.33936084
H     -1.54903496    -0.11840534    -2.19923937
H     -3.07130964    -2.63930012    -1.70261019
H     -0.94618974    -3.56048911    -1.24041951
H     -1.71030756    -2.74709772     0.83843553
      20
Molecule      12069 -1892.51020015   CCC1(C)CC2OC12
C      0.01161348     1.50422509     0.19415760
C     -0.08828688    -0.00209559    -0.07158368
C      0.69528313    -0.49187913    -1.29322133
C      0.18629256     0.08648704    -2.61355310
C      2.27604367    -0.42714974    -1.18992034
C      2.30507116    -1.95300151    -1.32246347
O      1.54458037    -2.48896949    -0.23022348
C      0.83933853    -2.03191948    -1.38728208
H      1.05413161     1.82050839     0.31020943
H     -0.42557846     2.09507672    -0.61691776
H     -0.51726109     1.77030121     1.11462990
H      0.27697848    -0.55275760     0.80145229
H     -1.14407750    -0.28027306    -0.19662278
H      0.33293117     1.16979662    -2.66040290
H      0.71251506    -0.35539617    -3.46704678
H     -0.88402928    -0.11354715    -2.74243589
H      2.72964651     0.09719897    -2.03474652
H      2.69340780    -0.04359091    -0.25552774
H      3.06831446    -2.59309239    -1.74964313
H      0.18197604    -2.74033338    -1.88145790
      21
Molecule      12070 -1952.57415151   CCC1(C)CN2CC12
C      0.09833916     1.53913862    -0.12672497
C      0.00755163     0.03026959     0.13329604
C     -1.41182729    -0.54698517     0.04785824
C     -2.32953438     0.01609585     1.13708383
C     -2.11879863    -0.55886752    -1.34525376
N     -2.36269925    -2.04541596    -1.28788006
C     -1.02196874    -2.65577343    -1.27197256
C     -1.53120240    -2.07898832    -0.01390473
H      1.14100672     1.87115841    -0.12290871
H     -0.32733013     1.80052109    -1.10211150
H     -0.43315154     2.11964036     0.63305791
H      0.65030062    -0.48981968    -0.58600149
H      0.42024205    -0.19662421     1.12585279
H     -2.47234460     1.09531820     1.02522253
H     -3.31622464    -0.45595478     1.09627997
H     -1.91107810    -0.16586077     2.13411413
H     -3.06700007    -0.01724224    -1.36959583
H     -1.51421325    -0.25519196    -2.20763484
H     -1.04816201    -3.73724098    -1.36916376
H     -0.21579390    -2.17474592    -1.82195320
H     -1.81905131    -2.70291029     0.82856145
      20
Molecule      12071 -1891.91092861   CCC1(C)OC2CC12
C      0.07201819     1.45879491    -0.28004684
C     -0.00470747     0.01496505     0.23049419
C     -1.39939270    -0.60208243     0.13030211
C     -2.41573487     0.04894389     1.06114060
O     -1.92118152    -0.56213138    -1.24953931
C     -2.16524932    -1.96743161    -1.21243586
C     -0.89008126    -2.73843497    -1.09655028
C     -1.52382620    -2.13589521     0.14158469
H      1.10605455     1.81630330    -0.27036538
H     -0.30093791     1.51736100    -1.30634537
H     -0.51855434     2.14547915     0.33395588
H      0.69586655    -0.60254328    -0.34054654
H      0.31788788    -0.03687124     1.27845631
H     -2.53341858     1.11063117     0.82934619
H     -3.39104121    -0.43316750     0.95397928
H     -2.09582187    -0.04420619     2.10514388
H     -3.09108543    -2.33474279    -1.63994671
H     -0.98813020    -3.81802764    -1.16267039
H      0.02302447    -2.33555090    -1.52402039
H     -1.82737991    -2.72462494     0.99734133
      20
Molecule      12072 -1895.07545886   CCC1(O)CC2CC12
C      0.06359706     1.56528359    -0.03951946
C      0.02387261     0.04033341     0.11618526
C     -1.38051528    -0.55433351     0.00061289
O     -2.23116936    -0.06107655     1.02866056
C     -2.09821260    -0.52768547    -1.40315229
C     -2.27602376    -2.04884074    -1.31513855
C     -0.93466140    -2.71423680    -1.21482499
C     -1.52509166    -2.08136635     0.01500507
H      1.09064550     1.93822701     0.01133201
H     -0.35588553     1.88300935    -1.00085084
H     -0.49685370     2.06786416     0.75691412
H      0.67004653    -0.41655512    -0.64128226
H      0.43198914    -0.24271182     1.09413973
H     -2.33214106     0.88794782     0.90062829
H     -3.03802345     0.02439084    -1.33739085
H     -1.52157200    -0.16265932    -2.26075242
H     -3.16641158    -2.59298746    -1.60433785
H     -0.94848415    -3.79968006    -1.21526890
H     -0.06591821    -2.28812509    -1.71149872
H     -1.74009395    -2.64322395     0.91571167
      19
Molecule      12073 -1769.65012121   CCC1(O)CC2NC12
C      0.09242714     1.52608111    -0.07743220
C      0.00689131     0.00779636     0.11338224
C     -1.41328537    -0.54293363     0.02921134
O     -2.24536031    -0.05595985     1.07014998
C     -2.14440644    -0.50537679    -1.37681554
C     -2.28326084    -2.02799308    -1.29271352
N     -0.89867298    -2.55852522    -1.21428876
C     -1.57609548    -2.07195332     0.01149935
H      1.13100189     1.86700740    -0.03601449
H     -0.31769736     1.83402362    -1.04570268
H     -0.45018519     2.06865950     0.70612581
H      0.60806030    -0.50096046    -0.64593159
H      0.41982538    -0.26487733     1.09271456
H     -2.30776388     0.90042148     0.97777893
H     -3.09816909     0.01939317    -1.29198420
H     -1.57722316    -0.13476525    -2.23473332
H     -3.09081489    -2.64457288    -1.66726618
H     -0.96473394    -3.57604334    -1.20253959
H     -1.71928776    -2.70537489     0.87828480
      18
Molecule      12074 -1707.39867185   CCC1(O)CC2OC12
C     -0.15083115     1.52524161    -0.04424738
C      0.09516426     0.01263305    -0.04946283
C      0.75311527    -0.50799112     1.22435963
O      2.05994620     0.00217560     1.41694735
C     -0.10315613    -0.48980996     2.55997219
C      0.05475227    -2.01289787     2.61711437
O     -0.50079606    -2.53840487     1.40119939
C      0.83902471    -2.04153589     1.37655707
H      0.78620619     2.09090855     0.02237015
H     -0.64646681     1.84253415    -0.96612146
H     -0.78736345     1.82758359     0.79463732
H     -0.85135274    -0.52134775    -0.17881323
H      0.73755667    -0.25382234    -0.89795015
H      1.99950298     0.95919043     1.50313645
H      0.44131254     0.02930848     3.35193524
H     -1.13375416    -0.12981919     2.50522685
H      0.07034947    -2.67260724     3.47649106
H      1.62921852    -2.69910847     1.03273930
      19
Molecule      12075 -1767.45885815   CCC1(O)CN2CC12
C      0.01561377     1.56155318     0.12634586
C     -0.10244849     0.04016654    -0.02369131
C      0.68671830    -0.51729516    -1.20890438
O      0.18947490    -0.01329387    -2.44060879
C      2.24839659    -0.51578740    -1.16516546
N      2.31857411    -1.99237826    -1.46122953
C      1.64687969    -2.64726838    -0.32592554
C      0.80206329    -2.03303481    -1.36717222
H      1.05985909     1.87441881     0.23970983
H     -0.40371560     2.08772831    -0.73845311
H     -0.53077895     1.91138945     1.00666356
H      0.24177419    -0.44187827     0.89782688
H     -1.15448998    -0.23996492    -0.15569058
H      0.34099796     0.93736026    -2.45870854
H      2.68270486     0.05386468    -1.98903980
H      2.73388251    -0.23542166    -0.22317598
H      1.74626763    -3.72852028    -0.34151220
H      1.72206693    -2.20407393     0.66510463
H      0.19923579    -2.60456287    -2.06517389
      20
Molecule      12076 -1889.95184405   COC1(C)CC2CC12
C      0.08933782     1.33115022    -0.06112873
O     -0.01281303    -0.06039957     0.14101098
C     -1.31870360    -0.60584898     0.05003224
C     -2.25084315    -0.06508984     1.13177864
C     -1.97330389    -0.61925649    -1.38638922
C     -1.95311275    -2.14990790    -1.34408592
C     -0.54121036    -2.63447430    -1.18217544
C     -1.27502125    -2.13573223     0.02875083
H      1.15563623     1.56514628    -0.11942372
H     -0.38940763     1.65012983    -0.99911157
H     -0.34731758     1.91341509     0.76284215
H     -2.46379688     0.99923752     0.99237558
H     -3.20441659    -0.60044749     1.11145373
H     -1.79916038    -0.20218442     2.11994542
H     -2.97479823    -0.18260931    -1.39387294
H     -1.38075420    -0.16387614    -2.18619418
H     -2.74872193    -2.79637673    -1.69257615
H     -0.40692149    -3.71069973    -1.22251287
H      0.28764429    -2.05939895    -1.58445754
H     -1.45675020    -2.76178603     0.89460526
      19
Molecule      12077 -1761.65125801   COC1(C)CC2NC12
C      0.08882174     1.33881436    -0.07079744
O     -0.01669472    -0.04626858     0.16869068
C     -1.30859355    -0.59224642     0.05233249
C     -2.26333804    -0.07766142     1.13058099
C     -1.97566877    -0.61015966    -1.38721159
C     -1.99865474    -2.13774185    -1.29126909
N     -0.57754792    -2.54756164    -1.21239740
C     -1.28642222    -2.12462108     0.01638367
H      1.15548911     1.57653614    -0.08073812
H     -0.34084291     1.62318795    -1.04277220
H     -0.39380989     1.94462205     0.71003777
H     -2.48930367     0.98447425     0.99678919
H     -3.21029428    -0.62452843     1.09872384
H     -1.81783120    -0.21435598     2.12150709
H     -2.95872908    -0.13511770    -1.40798340
H     -1.35290625    -0.22848367    -2.19873318
H     -2.76063709    -2.81608332    -1.65364474
H     -0.55750295    -3.56748380    -1.19375537
H     -1.36696775    -2.78675302     0.87087952
      18
Molecule      12078 -1699.59245406   COC1(C)CC2OC12
C      0.08763598     1.34334686    -0.06182453
O     -0.02200471    -0.04653613     0.15420769
C     -1.31744995    -0.58242043     0.05127458
C     -2.26317608    -0.07685998     1.14055515
C     -1.98964730    -0.60028206    -1.38705978
C     -1.98282273    -2.12991628    -1.29693549
O     -0.61318825    -2.52584708    -1.18835742
C     -1.28725419    -2.12034426     0.00061384
H      1.15524990     1.57499181    -0.08277387
H     -0.35504530     1.64663557    -1.02206730
H     -0.38081581     1.93544690     0.73732837
H     -2.49607435     0.98442134     1.01359959
H     -3.20828626    -0.62786049     1.11748501
H     -1.80677909    -0.21543823     2.12604139
H     -2.98227667    -0.14447904    -1.40382421
H     -1.37871720    -0.20588669    -2.20131737
H     -2.68221582    -2.84745727    -1.70887842
H     -1.30358998    -2.81541139     0.83319242
      19
Molecule      12079 -1762.60256237   COC1(C)CN2CC12
C      0.01461218     1.33383617     0.14325549
O     -0.10460232    -0.05509509    -0.07885356
C      0.62202470    -0.56283910    -1.18358503
C      0.13391862    -0.00386529    -2.51714384
C      2.17891735    -0.61039561    -1.04888499
N      2.19366426    -2.11220229    -1.15732800
C      1.42009159    -2.58890856     0.00327496
C      0.66994941    -2.08761373    -1.16068703
H      1.06597386     1.65386769     0.20050853
H     -0.48608541     1.93156536    -0.63105203
H     -0.46415628     1.54226647     1.10324257
H      0.34876398     1.06478744    -2.61274259
H      0.62789181    -0.51773264    -3.34659796
H     -0.94699144    -0.14980155    -2.61262126
H      2.71645525    -0.16191535    -1.88705051
H      2.59306478    -0.23766353    -0.10654086
H      1.47300240    -3.66553825     0.13250584
H      1.42841188    -2.01089670     0.92365770
H      0.08960315    -2.73233877    -1.81348771
      18
Molecule      12080 -1708.21882673   OCC1(O)CC2CC12
O     -0.09787608     1.44397455    -0.02744090
C      0.04092527     0.02684468     0.08388319
C     -1.36659371    -0.54438957    -0.02654858
O     -2.17516007     0.03685095     0.97809278
C     -2.06672855    -0.52742981    -1.43740801
C     -2.26940931    -2.04492748    -1.32576859
C     -0.94234014    -2.73053536    -1.19492815
C     -1.53802027    -2.06375534     0.01787218
H      0.73094102     1.85703243     0.22900911
H      0.69402487    -0.36844947    -0.70543551
H      0.46335400    -0.25436668     1.05976532
H     -1.95937677     0.97886204     0.96561777
H     -2.99545056     0.04068270    -1.37207366
H     -1.48139815    -0.17790022    -2.29446894
H     -3.16449653    -2.58263779    -1.61244972
H     -0.97338646    -3.81536681    -1.17187076
H     -0.06062352    -2.32939810    -1.68910661
H     -1.77298947    -2.60467133     0.92635170
      17
Molecule      12081 -1582.74328832   OCC1(O)CC2NC12
O     -0.06393691     1.40665168    -0.05921548
C      0.03212729    -0.01527848     0.04901015
C     -1.39617209    -0.53077597    -0.01705235
O     -2.17386436     0.07273870     0.99321705
C     -2.11028563    -0.51949610    -1.42964372
C     -2.27815397    -2.03665552    -1.30175608
N     -0.90762539    -2.59347471    -1.17990814
C     -1.59733520    -2.05087371     0.01918725
H      0.80006192     1.78780161     0.11799690
H      0.62898245    -0.44819820    -0.76108025
H      0.47483715    -0.30629677     1.01365089
H     -1.91677324     1.00442360     0.98981835
H     -3.05328302     0.02342916    -1.35209734
H     -1.53424195    -0.17323375    -2.29087584
H     -3.09152485    -2.65196877    -1.66570573
H     -0.99668846    -3.60829615    -1.13246857
H     -1.76878999    -2.65150821     0.90399111
      16
Molecule      12082 -1520.33558910   OCC1(O)CC2OC12
O     -0.06198165     1.40952199    -0.05362533
C      0.02525674    -0.01164647     0.05426838
C     -1.40630327    -0.51791207    -0.00970463
O     -2.18211180     0.07852800     1.00246639
C     -2.11543434    -0.50824887    -1.42592960
C     -2.25570097    -2.02955539    -1.30217373
O     -0.93199371    -2.56498549    -1.14322176
C     -1.59827746    -2.04604158     0.01230291
H      0.80034263     1.78717358     0.13929652
H      0.61758110    -0.44833601    -0.75808541
H      0.46881261    -0.30674816     1.01700253
H     -1.92171532     1.00930027     1.01179063
H     -3.06892595     0.01777041    -1.35194369
H     -1.54455109    -0.15112371    -2.28596162
H     -3.00542330    -2.69224635    -1.71787351
H     -1.71631168    -2.69039832     0.87599228
      17
Molecule      12083 -1580.43530850   OCC1(O)CN2CC12
O     -0.10346692     1.44915869    -0.03927358
C      0.04218877     0.03329257     0.06399750
C     -1.36782256    -0.53697953    -0.01992798
O     -2.16001507     0.04253445     0.99508782
C     -2.09198923    -0.57871356    -1.40187272
N     -2.36647790    -2.05863894    -1.27521541
C     -1.04247653    -2.69684840    -1.22551900
C     -1.54663093    -2.05120776     0.00415608
H      0.72753690     1.86594982     0.20408845
H      0.67892222    -0.35841727    -0.74027953
H      0.48471223    -0.25240510     1.02959372
H     -1.93479523     0.98240845     0.99254696
H     -3.02761844    -0.01930142    -1.37729183
H     -1.51647153    -0.31270994    -2.29499768
H     -1.09049689    -3.78087388    -1.26998290
H     -0.21955224    -2.26114016    -1.78859491
H     -1.85435686    -2.59978258     0.88821455
      20
Molecule      12084 -1891.41519613   CC1(CC1)C1CC1O
C      0.35284420     1.44416204     1.07937600
C     -0.01082672     0.29844435     0.14859907
C      0.73311893     0.23363658    -1.16533935
C      1.03944912    -0.76699156    -0.07456491
C     -1.45954321    -0.09454042     0.27609601
C     -2.54451165     0.51912065    -0.59698662
C     -2.25287825    -0.95930971    -0.66197331
O     -1.63019036    -1.51895991    -1.78467965
H      1.41200322     1.70452828     0.98853270
H     -0.23476315     2.34106149     0.85108427
H      0.16338200     1.18122880     2.12733000
H      0.21512827    -0.13542904    -2.03897182
H      1.45860602     1.01819249    -1.35630975
H      1.97848122    -0.68189065     0.46307519
H      0.69951765    -1.78367206    -0.23483243
H     -1.74529194    -0.23649123     1.31730918
H     -3.47290235     0.86325630    -0.15360099
H     -2.19093252     1.10808938    -1.43742678
H     -2.97621806    -1.62480589    -0.18952267
H     -2.26525644    -1.51139066    -2.50826012
      18
Molecule      12085 -1709.50584865   CC1(CO1)C1CC1O
C      0.09362157     1.17937568    -1.10906237
C     -0.06944702     0.06055393    -0.10508886
C      1.09152733    -0.74670710     0.30328550
O      0.59357172     0.29202520     1.15842198
C     -1.46228096    -0.49334518     0.01211005
C     -1.89393878    -1.25723915     1.25314722
C     -2.41242015     0.13344510     1.01146209
O     -2.02544265     1.21232545     1.80447347
H      1.12301327     1.54562616    -1.12205760
H     -0.16911312     0.83608649    -2.11526293
H     -0.57077711     2.00913863    -0.84877803
H      0.93712250    -1.76062135     0.66727185
H      2.07062014    -0.54713385    -0.12891062
H     -1.88465598    -0.80840611    -0.93858115
H     -2.55983241    -2.10531936     1.13572887
H     -1.15570697    -1.36427694     2.04192727
H     -3.45092138     0.24780198     0.71825669
H     -1.10454953     1.07395085     2.06002707
      22
Molecule      12086 -2077.65498645   CC1CC1C1(C)CC1
C     -1.82620513     0.34253100     1.67876237
C     -0.88226280    -0.63963708     1.02097417
C      0.04520010    -0.21103990    -0.08806391
C      0.61851300    -0.61745749     1.25147524
C      1.32284967     0.34830978     2.18509939
C      1.54314814     1.77184215     1.70340230
C      1.11256180     0.14458599     3.67290377
C      2.42607938    -0.23872032     3.04070826
H     -1.38844429     1.34082585     1.76048157
H     -2.75358969     0.43589737     1.10229839
H     -2.09578446     0.02048119     2.69056349
H     -1.30340897    -1.63674917     0.91381480
H      0.19674389    -0.86621588    -0.93946351
H      0.05513855     0.84391092    -0.34150854
H      1.06725003    -1.60763339     1.25959875
H      0.60322353     2.29995218     1.50915338
H      2.08874076     2.35036668     2.45562735
H      2.12938559     1.78926817     0.77798908
H      1.08581976     1.01964194     4.31433594
H      0.44706168    -0.65393891     3.98300862
H      2.64987317    -1.29507205     2.93162501
H      3.29528093     0.37740707     3.24683392
      20
Molecule      12087 -1892.92247387   CC1CC1C1(C)CO1
C     -0.05469238     1.53389543    -0.31585302
C     -0.05412893     0.05217574    -0.00956398
C      1.15979025    -0.80509936    -0.26412744
C      0.71027078    -0.54738174     1.15558964
C      1.50906298     0.25814354     2.15515099
C      2.87428928     0.78123416     1.76481103
C      0.78174444     0.90793123     3.26092960
O      1.48148740    -0.31708750     3.47733386
H      0.92363434     1.99129968    -0.14389218
H     -0.31902885     1.71276221    -1.36393176
H     -0.78176918     2.06939516     0.30493194
H     -1.01010374    -0.42809630    -0.20399416
H      1.03189264    -1.80092218    -0.67436979
H      2.05702234    -0.30080645    -0.60782647
H      0.21240021    -1.37459348     1.65226840
H      2.82099745     1.48727998     0.93041650
H      3.33481507     1.28939400     2.61533447
H      3.52653694    -0.04449577     1.46283294
H      1.20579238     1.78431046     3.75145328
H     -0.30500184     0.83870227     3.30105787
      20
Molecule      12088 -1893.23622861   CC1CC1C1(O)CC1
C     -0.16232771     1.58054641    -0.08914877
C      0.01192810     0.08391111     0.07436574
C      1.34585940    -0.58669498    -0.16266399
C      0.74794216    -0.57866410     1.22254760
C      1.40838062     0.14312739     2.36517827
O      2.16140478     1.28469889     2.03178796
C      0.74797734     0.13583610     3.72357141
C      2.00665379    -0.67282342     3.47613696
H      0.77899019     2.11723513     0.05094246
H     -0.51544760     1.81431803    -1.09968280
H     -0.90065700     1.98448465     0.61421418
H     -0.85354397    -0.48144084    -0.26430979
H      1.38685994    -1.51861283    -0.71610133
H      2.19581720     0.06999702    -0.31550877
H      0.30567554    -1.51705787     1.54817774
H      1.55683954     2.03226072     1.98944568
H      0.84570542     1.03178504     4.32733266
H     -0.19443768    -0.38911284     3.83848408
H      1.92952242    -1.75336425     3.42581611
H      2.92949484    -0.29767988     3.90245802
      21
Molecule      12089 -1949.75349644   CC1CN1C1(C)CC1
C     -1.71210625     0.79925839     1.26424059
C     -0.84826979    -0.39610782     0.92433120
C      0.20228442    -0.33407678    -0.13568650
N      0.57179307    -0.50452608     1.26049412
C      1.30526006     0.49894850     2.00945838
C      1.60918508     1.85095737     1.38780803
C      1.09697181     0.41643209     3.50199909
C      2.38196640    -0.09393781     2.89366803
H     -1.26644995     1.74579415     0.95170163
H     -2.68153629     0.70780947     0.76229045
H     -1.90310156     0.85486691     2.34136354
H     -1.36783987    -1.34590351     1.05462558
H      0.40051065    -1.18013478    -0.79090368
H      0.35623220     0.63640507    -0.60465141
H      0.71007957     2.43215435     1.16231628
H      2.21680369     2.44623348     2.07556547
H      2.18081829     1.73891531     0.45978828
H      1.12137151     1.33716086     4.07514293
H      0.38838037    -0.32095193     3.86133602
H      2.51354583    -1.16738364     2.83594143
H      3.29105039     0.47627700     3.05350465
      20
Molecule      12090 -1832.14127920   CC1NC1C1(C)CN1
C     -1.43718803    -0.98659896     1.87337609
C     -0.54081223    -0.66427280     0.70232940
N     -0.45798261     0.74980156     0.31764980
C      0.76174384     0.06930174     0.78200294
C      1.44406734     0.59716683     2.02348479
C      1.57312300     2.10480099     2.08635054
C      1.42942811    -0.19326234     3.28539208
N      2.65283822    -0.13346333     2.46377021
H     -1.35088868    -0.22884500     2.65426749
H     -2.48170101    -1.01377916     1.54426385
H     -1.19764930    -1.96540202     2.30306081
H     -0.60097171    -1.38820101    -0.11121847
H     -0.44541353     0.86230805    -0.69167870
H      1.47999922    -0.19143946     0.00144556
H      0.58533942     2.57235987     2.10896547
H      2.13798060     2.40087740     2.97375110
H      2.10482528     2.48374891     1.20605422
H      1.49584069     0.32148264     4.24085547
H      0.87496401    -1.12511809     3.31431988
H      2.73721058    -1.00028089     1.93527369
      19
Molecule      12091 -1772.20345724   CC1NC1C1(C)CO1
C     -0.87548164     1.30579393     0.50587843
C     -0.25841640    -0.05511833     0.28911836
N      1.03714748    -0.10917897    -0.41306556
C      0.96710993    -0.55466802     0.98147577
C      1.75723642     0.20262110     2.01864806
C      1.47184362    -0.20166389     3.44907323
C      3.06660875     0.76717334     1.65042847
O      1.91998550     1.60752570     1.80928863
H     -0.10546230     2.04640125     0.71872588
H     -1.42576909     1.61614446    -0.38924843
H     -1.58455061     1.28017782     1.34100318
H     -0.97565613    -0.83447745     0.02899475
H      1.07980909    -0.90729440    -1.04010606
H      0.99286650    -1.62978470     1.16481167
H      1.70098460    -1.26056852     3.61160672
H      2.07128926     0.39488245     4.14052403
H      0.41435667    -0.04717178     3.68906666
H      3.83814942     0.88511743     2.41053747
H      3.41355775     0.66204052     0.62486948
      19
Molecule      12092 -1774.27298347   CC1NC1C1(O)CC1
C     -0.33142771     1.49373713    -0.00638039
C      0.08245781     0.04212944     0.03765785
N      1.51572085    -0.28385033    -0.11676228
C      0.83584350    -0.59816371     1.15374454
C      1.38799158     0.13622522     2.34705828
O      2.07494479     1.30969116     2.02178842
C      0.63213929     0.16126700     3.63865517
C      1.89888021    -0.66792946     3.52279074
H     -0.35908765     1.85312621    -1.04089000
H     -1.33557007     1.61061671     0.41556751
H      0.35679644     2.11491880     0.56704663
H     -0.60363143    -0.62929952    -0.47915962
H      1.65724688    -1.11225805    -0.68592501
H      0.59750169    -1.64127879     1.35370512
H      2.48796298     1.12333648     1.16383583
H      0.68747274     1.08043482     4.21086747
H     -0.32293714    -0.35088193     3.69366037
H      1.81135960    -1.74980339     3.50471725
H      2.78700209    -0.28667624     4.01312970
      20
Molecule      12093 -1893.97041469   CC1OC1C1(C)CC1
C     -1.83142131     0.06550533     1.89637328
C     -0.83330424    -0.71311784     1.07960755
O     -0.08776994     0.01871185     0.10423829
C      0.63390517    -0.57056466     1.19255084
C      1.34755893     0.36515178     2.14636541
C      1.72049761     1.71265848     1.55460012
C      1.02153644     0.29224477     3.62425992
C      2.31864254    -0.27648925     3.10885991
H     -1.39570374     0.98659144     2.28755957
H     -2.69702398     0.32675562     1.27841301
H     -2.19259777    -0.53528709     2.73818574
H     -1.20157055    -1.67324724     0.70948048
H      1.22972998    -1.43247324     0.88173783
H      0.83411326     2.25510444     1.21501650
H      2.24186633     2.32711692     2.29529251
H      2.38113412     1.59309623     0.68885289
H      1.05253364     1.21243976     4.19889456
H      0.25987179    -0.40822337     3.94846751
H      2.42041653    -1.35750116     3.08484842
H      3.24108199     0.25076687     3.32814785
      19
Molecule      12094 -1770.06553248   CC1OC1C1(C)CN1
C     -1.49289716    -0.72083854     1.83577207
C     -0.54726139    -0.55907109     0.67464099
O     -0.29820732     0.77772039     0.23250523
C      0.80314058     0.03578463     0.76292643
C      1.46104156     0.55963696     2.02049130
C      1.49977986     2.06923184     2.13661086
C      1.47967254    -0.28902433     3.24477660
N      2.70162685    -0.12345142     2.43627202
H     -1.26654185    -0.01276088     2.63486408
H     -2.52150083    -0.54765514     1.50250074
H     -1.44117520    -1.73771172     2.23999946
H     -0.71298306    -1.26112223    -0.14627036
H      1.52225102    -0.25814550    -0.00813473
H      0.48752143     2.48046071     2.17010094
H      2.04150500     2.36271705     3.03894565
H      2.01111856     2.50971204     1.27391893
H      1.51412698     0.17834819     4.22584537
H      0.97029903    -1.24772754     3.21986900
H      2.84689067    -0.95701088     1.86892270
      18
Molecule      12095 -1708.41272715   CC1OC1C1(C)CO1
C     -0.52285114    -2.32227214     3.03359832
C     -0.07091119    -1.95874080     1.64275948
O     -0.67919892    -0.82206197     1.01843286
C      0.71600838    -0.75503651     1.31962512
C      1.16715107     0.27182850     2.33798028
C      0.15514867     1.31450927     2.75276336
C      2.31316915    -0.05718249     3.20423831
O      2.48224227     0.77756387     2.05860481
H     -0.54983725    -1.45314048     3.69387810
H     -1.52445933    -2.76355335     3.00543156
H      0.15637346    -3.06405526     3.46777778
H      0.04121509    -2.80931699     0.96694444
H      1.37262030    -0.78916018     0.44895070
H     -0.72229493     0.85509828     3.21424089
H      0.60827282     2.01495060     3.45842444
H     -0.19257050     1.87276349     1.87840549
H      2.42160058     0.43909998     4.16848276
H      2.77619884    -1.04146143     3.13749728
      18
Molecule      12096 -1711.27479784   CC1OC1C1(O)CC1
C     -0.24777961     1.51953634    -0.07733094
C      0.09578106     0.05721635     0.04362302
O      1.48127004    -0.34056198    -0.04574055
C      0.77924150    -0.57608835     1.18468843
C      1.34023010     0.14794279     2.37606998
O      1.99334511     1.34643587     2.06929697
C      0.60965862     0.12338348     3.68271347
C      1.89053310    -0.67163639     3.52358033
H     -0.12668371     1.85009678    -1.11462689
H     -1.29792615     1.67001573     0.19643782
H      0.37437349     2.13375744     0.57260184
H     -0.55340849    -0.60269963    -0.53653318
H      0.55383636    -1.62678699     1.37767802
H      2.48595467     1.16945176     1.25583105
H      0.65403104     1.03330096     4.27019389
H     -0.33275219    -0.41076132     3.74226488
H      1.82751786    -1.75401763     3.47618274
H      2.77984258    -0.28157477     4.00434106
      21
Molecule      12097 -1947.77809663   CN1CC1C1(C)CC1
C      0.11206003     1.49989725    -0.45973380
N      0.06371727     0.09404181    -0.09020787
C      1.29218427    -0.68184914    -0.18782615
C      0.70801750    -0.36554130     1.14929692
C      1.38290876     0.53901509     2.15996839
C      2.77937330     1.05788466     1.86002124
C      0.46877815     1.42525361     2.98680235
C      1.09834690     0.21017477     3.61215594
H      1.05636293     2.01179679    -0.22290356
H     -0.05317188     1.58063802    -1.53921960
H     -0.69784076     2.03570498     0.04493725
H      1.20095825    -1.67845980    -0.61425732
H      2.20403793    -0.15759683    -0.46979566
H      0.12222779    -1.15362284     1.62097416
H      2.81137821     1.70293378     0.97608612
H      3.15546755     1.64665192     2.70316101
H      3.47876847     0.23153186     1.69247318
H      0.83576195     2.40438241     3.27648332
H     -0.59469012     1.39350736     2.77636281
H      0.46030766    -0.64034039     3.82858471
H      1.90021085     0.35540071     4.32812710
      20
Molecule      12098 -1824.13488588   CN1CC1C1(C)CN1
C     -1.80049227     0.18498896     1.73653872
N     -0.82799863    -0.68730320     1.09659431
C     -0.08143015    -0.17276711    -0.04264473
C      0.60831892    -0.42914901     1.25560227
C      1.20081174     0.66650377     2.12015957
C      1.21628813     2.09152021     1.60236478
C      1.17443687     0.42672835     3.59330970
N      2.43888152     0.31609768     2.85113783
H     -1.54963608     1.25574082     1.71486062
H     -2.76464480     0.05517069     1.23458653
H     -1.92268408    -0.11417195     2.78218728
H      0.04460041    -0.85150083    -0.88299283
H     -0.23571053     0.86728680    -0.32589576
H      1.16895314    -1.36169244     1.33845701
H      0.20954943     2.50028045     1.47365792
H      1.75651622     2.72858283     2.30694583
H      1.72916110     2.14718988     0.63656233
H      1.11597281     1.26810647     4.27917668
H      0.69826777    -0.48245627     3.95193987
H      2.66778383    -0.66466770     2.70551625
      19
Molecule      12099 -1765.13079802   CN1CC1C1(C)CO1
C     -0.22792173     1.44582303    -0.14147011
N      0.00569878     0.01487785     0.03456608
C      1.36966062    -0.46644183    -0.16794465
C      0.76985945    -0.45807617     1.19326104
C      1.29258217     0.45046242     2.27672776
C      0.27945357     0.88742908     3.31333476
C      2.71730440     0.36380865     2.64268171
O      2.22505339     1.46329885     1.87117452
H      0.59679602     2.08708021     0.19536593
H     -0.40147033     1.63458392    -1.20581736
H     -1.13763794     1.73064505     0.39777213
H      1.47186617    -1.39580896    -0.72270534
H      2.14350017     0.27606228    -0.35316268
H      0.38338874    -1.39456755     1.59708014
H     -0.16867131     0.01684209     3.80394420
H      0.75131050     1.51329515     4.07482090
H     -0.52885885     1.46038732     2.84898989
H      3.02856347     0.61269948     3.65628447
H      3.36921874    -0.32495070     2.10812010
      19
Molecule      12100 -1760.80098268   CN1CC1C1(O)CC1
C      0.36309823     1.53384071    -0.38840995
N      0.07910231     0.15098364    -0.02357064
C      1.18548578    -0.79518148    -0.04416162
C      0.58260738    -0.36701959     1.25047473
C      1.30550580     0.48009051     2.25501790
O      0.38357746     1.38389679     2.82121021
C      2.34472306    -0.15538485     3.14091576
C      2.74806624     0.89841947     2.12370406
H      1.38532422     1.86542715    -0.15535598
H      0.20391642     1.64701712    -1.46563767
H     -0.33470082     2.18968468     0.13859074
H      0.96916612    -1.78163519    -0.44732245
H      2.17423991    -0.41477171    -0.29500335
H     -0.12535692    -1.04292606     1.72939932
H      0.77000343     1.76634917     3.61510622
H      2.35072773     0.11983714     4.19184230
H      2.62653197    -1.18569836     2.95220372
H      3.33482365     0.58704811     1.26781783
H      2.99997710     1.88742989     2.49460571
      18
Molecule      12101 -1706.01626849   OC1CC1C1(O)CC1
O      0.16066209     1.37715592    -0.09089040
C      0.01133182    -0.00421101     0.00554218
C     -0.43817221    -0.68131493     1.27624709
C     -1.34320680    -0.67452244     0.05130512
C     -2.61227707     0.12188048     0.03966444
O     -2.47480902     1.29939318     0.81935634
C     -3.45522370     0.16891474    -1.20502133
C     -3.94482973    -0.57779797     0.02780041
H     -0.63835330     1.77067315     0.28680984
H      0.78296387    -0.49980684    -0.57604610
H      0.02274678    -1.61530224     1.58020654
H     -0.73008568    -0.03050542     2.09331081
H     -1.43861461    -1.61032743    -0.49195147
H     -3.19442848     1.90046078     0.60477679
H     -3.94654513     1.10506961    -1.45571074
H     -3.13348491    -0.40079254    -2.07010657
H     -3.96543299    -1.66208650     0.00792862
H     -4.75037840    -0.12735798     0.59919704
      20
Molecule      12102 -1889.24464088   CC1(CC1)OC1CC1
C     -0.32026086     1.43481880    -0.84517156
C     -0.08459590     0.11832764    -0.13837613
C      1.27244752    -0.51368395    -0.16040464
C      0.73349718     0.07384507     1.13109430
O     -1.12930910    -0.82053529    -0.23946548
C     -2.29095333    -0.48447760     0.46299803
C     -3.44109085     0.16759342    -0.26318633
C     -3.50337189    -1.29368355     0.13780477
H      0.56769492     2.06989196    -0.77734083
H     -0.54006491     1.26655809    -1.90486821
H     -1.15989432     1.98108696    -0.40501640
H      1.30130531    -1.59425767    -0.23734111
H      2.07465672     0.00427956    -0.67445912
H      1.16672731     0.99517884     1.50563477
H      0.42373150    -0.62738463     1.89764397
H     -2.11652966    -0.20462725     1.50114347
H     -4.05697183     0.88524168     0.26848561
H     -3.29591443     0.38031839    -1.31593753
H     -3.39172784    -2.02672107    -0.65306611
H     -4.16206469    -1.59148216     0.94568111
      22
Molecule      12103 -2078.92883068   CC1(CC2CC2)CC1
C      0.21418790     1.57452796     0.13116709
C     -0.02812951     0.07832169     0.05226852
C     -1.47121114    -0.36398278     0.26925495
C     -2.46768919     0.18433926    -0.73498635
C     -2.69960527    -0.50762448    -2.05493554
C     -3.76685699    -0.53782312    -0.98770207
C      0.82598734    -0.72048725    -0.90334400
C      1.05617697    -0.82743014     0.58687924
H      1.27893008     1.80674176     0.02966651
H     -0.31562987     2.11315667    -0.66212556
H     -0.12363836     1.97966884     1.09299010
H     -1.51572899    -1.46061692     0.24753553
H     -1.78327144    -0.06751865     1.28152823
H     -2.53256456     1.26874277    -0.76012151
H     -2.86865618     0.09861386    -2.93814654
H     -2.15541933    -1.42590944    -2.24891581
H     -3.93433260    -1.47512626    -0.46630813
H     -4.66605685     0.04940830    -1.13881268
H      0.37839194    -1.56818840    -1.41082177
H      1.56390057    -0.19221878    -1.49835381
H      1.94884249    -0.36979927     1.00086041
H      0.76057616    -1.74616315     1.08355927
      20
Molecule      12104 -1894.14799987   CC1(CC2CC2)CO1
C     -0.02196144     1.50282506    -0.58052832
C     -0.03681103     0.03873446    -0.19774132
C     -1.38006354    -0.67477676    -0.22102421
C     -2.37107193    -0.12178743     0.78499263
C     -3.35192311     0.96138779     0.40487953
C     -3.83770413    -0.44379908     0.66015911
C      1.19369713    -0.75473793    -0.33825097
O      0.77411519    -0.28746016     0.94611161
H      0.99072560     1.90672668    -0.50725931
H     -0.37879033     1.63918867    -1.60743081
H     -0.67275577     2.08272879     0.07984901
H     -1.80631351    -0.61287517    -1.23155999
H     -1.20619005    -1.73716907    -0.01351940
H     -1.97905718    -0.07618676     1.79733733
H     -3.58588420     1.72959579     1.13382999
H     -3.34625620     1.31370921    -0.62171025
H     -4.15629013    -1.03188127    -0.19485779
H     -4.40235869    -0.63872030     1.56514042
H      1.13156564    -1.83250970    -0.48764820
H      2.09557891    -0.28758082    -0.73333631
      20
Molecule      12105 -1892.29810195   CC1(CC1)CC1OC1
C     -0.20267507     1.50304117    -0.49679023
C     -0.03978244     0.05337162    -0.07614967
C      1.32490786    -0.57303229    -0.22934977
C      0.79799418    -0.24144074     1.14786435
C     -1.24969083    -0.83700250    -0.32767623
C     -2.46814231    -0.44010485     0.47420527
O     -3.26289440     0.63805449    -0.03517865
C     -3.83457621    -0.67064280    -0.00936455
H      0.70839252     2.07369642    -0.29072094
H     -0.40896767     1.57849522    -1.57088732
H     -1.03285587     1.98426583     0.02830136
H      1.38525347    -1.61852968    -0.51408056
H      2.12377669     0.04133951    -0.63117172
H      1.24187794     0.59409818     1.67869312
H      0.50444647    -1.06523700     1.79096493
H     -1.51353098    -0.82069863    -1.39305277
H     -0.99593035    -1.87531347    -0.07633765
H     -2.31703244    -0.39509194     1.55450115
H     -3.98604679    -1.13284781    -0.98447590
H     -4.64779877    -0.81355011     0.70103734
      18
Molecule      12106 -1706.14867299   CC1(CC2CO2)CO1
C     -0.25548648     1.51094945    -0.45393182
C     -0.05573788     0.04959244    -0.11434544
C     -1.30139513    -0.81997981    -0.05508186
C     -2.22819325    -0.42892708     1.07542352
C     -3.43083868     0.39018605     0.87113423
O     -3.52769813    -1.02164012     1.05975668
C      1.24650645    -0.58285884    -0.37229564
O      0.87662985    -0.19716382     0.95367734
H      0.69945628     2.04130500    -0.43710675
H     -0.69894922     1.62071789    -1.44961180
H     -0.92523817     1.99118909     0.26613050
H     -1.84618418    -0.76686062    -1.00503976
H     -0.99937029    -1.86296486     0.09009380
H     -1.75984698    -0.40777724     2.06011404
H     -3.82002852     1.00015927     1.68531423
H     -3.67531211     0.74481861    -0.12996701
H      1.30331677    -1.65636916    -0.54960607
H      2.04927809     0.00141563    -0.82094908
      21
Molecule      12107 -1951.05683361   CC1(CN2CC2)CC1
C      0.06562725     1.57351857     0.14988490
C     -0.03290947     0.06619825     0.01369438
C     -1.40858261    -0.44903488    -0.36921958
N     -1.86859882     0.11795765    -1.63430767
C     -1.59105206    -0.64859426    -2.84241610
C     -2.97253721    -0.56787495    -2.29136134
C      1.17449299    -0.68824801    -0.49370918
C      0.77490169    -0.78884899     0.95960924
H      1.08229654     1.88041980     0.41459488
H     -0.21364781     2.06533021    -0.78592617
H     -0.60903042     1.94106779     0.93271983
H     -1.39728753    -1.55474298    -0.39512531
H     -2.13485960    -0.15455788     0.40035895
H     -1.30822675    -0.07263064    -3.71896969
H     -1.07251273    -1.60044401    -2.73730585
H     -3.36990583    -1.46600128    -1.81956065
H     -3.72014469     0.06956787    -2.75534353
H      1.01766483    -1.55780210    -1.12311694
H      2.06374569    -0.11897204    -0.74295189
H      1.39078555    -0.28504130     1.69717245
H      0.34740064    -1.72450665     1.30627975
      20
Molecule      12108 -1827.69160955   CC1(CN2CC2)CN1
C      0.28878554     1.48697338     0.79037885
C      0.00089328     0.10413496     0.24582374
C     -1.24143429    -0.56647679     0.80604747
N     -2.43927325     0.22073566     0.52895365
C     -3.17470949    -0.11005110    -0.68707236
C     -3.71351487    -0.47443371     0.65248606
C      0.45637806    -0.24034070    -1.12657815
N      1.12270345    -0.83270934     0.05072053
H      1.15809264     1.93484361     0.29774236
H     -0.57352541     2.14264220     0.64319404
H      0.49155992     1.44398348     1.86744642
H     -1.30410819    -1.59286837     0.40665658
H     -1.14283851    -0.64952295     1.89625829
H     -3.58466514     0.73067947    -1.23943714
H     -2.79888080    -0.92274353    -1.30682574
H     -3.69498737    -1.52935807     0.92296427
H     -4.52393489     0.09539845     1.09841165
H     -0.10353974    -0.94650331    -1.73402059
H      0.98223654     0.52186813    -1.69591229
H      2.00264190    -0.35147126     0.22209899
      19
Molecule      12109 -1765.24374972   CC1(CN2CC2)CO1
C      0.31466953     1.48308635     0.70306081
C     -0.00877830     0.10834574     0.16776434
C     -1.26010285    -0.55014400     0.72434810
N     -2.44597912     0.25055269     0.44127396
C     -3.18206258    -0.07579844    -0.77612050
C     -3.72980167    -0.42776385     0.56305781
C      0.49928452    -0.31897200    -1.14502031
O      1.10462615    -0.79120942     0.06131618
H      1.22211511     1.87738291     0.23953208
H     -0.51726914     2.16637083     0.51374259
H      0.47334818     1.44017725     1.78639763
H     -1.32902770    -1.57671438     0.32515737
H     -1.16260346    -0.63051828     1.81457028
H     -3.57889509     0.76826196    -1.33271743
H     -2.81443293    -0.89550855    -1.39166733
H     -3.72612152    -1.48146133     0.83837832
H     -4.53350633     0.15499635     1.00406894
H     -0.03833071    -1.07085193    -1.72214309
H      1.10686101     0.36586114    -1.73539689
      20
Molecule      12110 -1893.05111331   OC1(CC2CC2)CC1
O      0.26766977     1.35229851     0.05416043
C      0.04722476    -0.03796198     0.03692364
C     -1.40257758    -0.44239587     0.24643910
C     -2.35511433     0.17893911    -0.75693703
C     -2.55831987    -0.43380406    -2.12182223
C     -3.66159591    -0.49173944    -1.09369932
C      0.95862679    -0.86353605    -0.83855814
C      1.14651296    -0.83328456     0.66801998
H     -0.05886229     1.70674746    -0.77995031
H     -1.48006839    -1.53551514     0.19908022
H     -1.70419825    -0.14662788     1.26011905
H     -2.39066023     1.26470515    -0.71462693
H     -2.68351189     0.22318107    -2.97571946
H     -2.02939972    -1.35370940    -2.34746571
H     -3.87147669    -1.45039433    -0.63010070
H     -4.53854910     0.12863966    -1.24221057
H      0.57247335    -1.76900836    -1.29414254
H      1.68644012    -0.32735917    -1.43749751
H      1.98994823    -0.27159337     1.05195897
H      0.88397127    -1.71620932     1.24095172
      18
Molecule      12111 -1707.58755220   OC1(CC1)CC1OC1
O      0.47622102    -0.73383588     1.17850257
C      0.09100561    -0.16968267    -0.04443475
C     -1.37505716    -0.24904923    -0.32414665
C     -0.74055607     1.09428530    -0.00541769
C      1.11067838    -0.37156993    -1.15299755
C      2.35951939     0.45216365    -0.91678830
O      3.05722102     0.20021272     0.31932217
C      3.70648209    -0.13093184    -0.91261907
H      1.39281441    -0.47022575     1.33582973
H     -1.70610010    -0.44007394    -1.33942419
H     -1.98347201    -0.70618540     0.44770876
H     -0.93518273     1.51482807     0.97412617
H     -0.64373999     1.82178722    -0.80529727
H      1.36675542    -1.43632463    -1.19997421
H      0.68228308    -0.08964360    -2.12140352
H      2.26829016     1.51601880    -1.13741760
H      3.82663584    -1.19595808    -1.10480473
H      4.56981613     0.48626641    -1.15464865
      19
Molecule      12112 -1766.48810100   OC1(CN2CC2)CC1
O     -0.07455999     1.38203573    -0.02497460
C      0.00819176    -0.01474922    -0.04296978
C      1.04553533    -0.51937491    -1.02162727
N      2.32681900     0.11859132    -0.71478072
C      3.27441886    -0.64056966     0.09558956
C      3.51361299    -0.42830619    -1.35911756
C     -0.24544481    -0.75330817     1.25260514
C     -1.28592796    -0.73481687     0.14487143
H      0.84390054     1.68705326    -0.02722973
H      1.10280113    -1.62079999    -0.99917375
H      0.76183784    -0.21561353    -2.03666778
H      3.83059309    -0.07249156     0.83537592
H      2.98341358    -1.64019222     0.41280200
H      3.38323204    -1.28745507    -2.01497806
H      4.24639544     0.29747703    -1.70013040
H      0.27984205    -1.68211246     1.44967602
H     -0.44204892    -0.14223219     2.12574484
H     -2.16179490    -0.11373178     0.29349154
H     -1.46448011    -1.64647942    -0.41583144
      22
Molecule      12113 -2077.96309360   CC1(CC1)C1(C)CC1
C      0.02982738     1.49473027     0.25823813
C      0.00174824    -0.00895440     0.03409704
C      1.04610239    -0.54860133    -0.92143010
C      1.20728514    -0.75679833     0.56507125
C     -1.36830815    -0.67794495     0.04134117
C     -1.39310471    -2.18364102     0.25196187
C     -2.56564384     0.06488495     0.59732329
C     -2.42692458    -0.12957737    -0.89329818
H      1.04730929     1.87653696     0.13229522
H     -0.60699491     2.03342730    -0.45229888
H     -0.29589799     1.75805958     1.27010011
H      0.79357655    -1.41155843    -1.52809773
H      1.69654822     0.16258381    -1.41990781
H      1.96458040    -0.17996693     1.08612106
H      1.08323917    -1.76113823     0.95058248
H     -1.05207118    -2.45630948     1.25627788
H     -2.41241231    -2.56432671     0.13795339
H     -0.76718883    -2.71569721    -0.47312220
H     -3.31503463    -0.51677476     1.12439886
H     -2.43571811     1.06563575     0.99016161
H     -2.18352950     0.73895552    -1.49572599
H     -3.08486375    -0.83618521    -1.38844046
      20
Molecule      12114 -1897.16757543   CC1(CC1)C1(C)CO1
C      0.05155402     1.42860559     0.59553592
C     -0.00400625     0.01282807     0.04946901
C      0.92146025    -0.35067354    -1.08360998
C      1.17491859    -0.89893265     0.30088019
C     -1.37829360    -0.62092638     0.07223666
C     -2.01100363    -0.80491448     1.43601294
C     -2.23993111    -0.52516525    -1.11726510
O     -1.55046596    -1.74175971    -0.80833576
H      1.06344403     1.83530960     0.50732961
H     -0.62397668     2.09350982     0.04444683
H     -0.22759027     1.47097232     1.65389893
H      0.55490799    -1.04894991    -1.82606497
H      1.58274830     0.42184831    -1.46180264
H      2.01131464    -0.50907487     0.87164055
H      0.97393629    -1.95348468     0.45626822
H     -2.20716487     0.15767498     1.91819217
H     -2.95632222    -1.34493601     1.34409670
H     -1.34721614    -1.37984277     2.09016652
H     -3.32328475    -0.56700593    -1.01063276
H     -1.87800277    -0.00021785    -2.00010779
      20
Molecule      12115 -1894.18188538   CC1(CC1)C1(O)CC1
C      0.03527615     1.49536551    -0.12412513
C     -0.05030604    -0.01507998     0.00029532
C      1.04792541    -0.80597382    -0.67912941
C      1.01297578    -0.70051455     0.82717033
C     -1.44011290    -0.62033225     0.04321229
O     -1.45846156    -2.02928987     0.04741111
C     -2.52090878    -0.03143844     0.90202256
C     -2.62870765     0.04520245    -0.61001851
H      1.07957496     1.81859533    -0.08537737
H     -0.38108458     1.85053012    -1.07287768
H     -0.49154303     2.00595129     0.68936045
H      0.81555147    -1.77240998    -1.11130732
H      1.80320789    -0.24908907    -1.22363116
H      1.75371881    -0.08130137     1.32187971
H      0.72103710    -1.59025215     1.37208793
H     -1.31766779    -2.32559705    -0.85811364
H     -3.15960775    -0.74160722     1.41359624
H     -2.32050614     0.88102723     1.45112153
H     -2.50768379     1.01085185    -1.08636174
H     -3.34776105    -0.61003442    -1.08957197
      20
Molecule      12116 -1833.19988767   CC1(CN1)C1(C)CN1
C      0.28844603     0.94450931     1.14503136
C     -0.00429655    -0.01826420     0.00629862
C      0.68615067     0.22613521    -1.28916900
N      1.08544630    -0.90790089    -0.43800292
C     -1.36798224    -0.67827436     0.08189667
C     -1.50189579    -1.70815401     1.18690904
C     -2.54750240     0.13063278    -0.32849048
N     -2.11367098    -1.02198348    -1.13790993
H      1.27594107     1.40240717     1.02573071
H     -0.45407002     1.74811247     1.18393169
H      0.27158643     0.43149250     2.11229722
H      0.24301068    -0.05544077    -2.24054762
H      1.33771189     1.09480744    -1.35149623
H      1.94585903    -0.68659591     0.05815939
H     -1.38028126    -1.25870007     2.17823979
H     -2.48600888    -2.17970468     1.14078157
H     -0.74045544    -2.48465308     1.06481008
H     -3.50039424     0.00688990     0.17977766
H     -2.36910228     1.13089799    -0.71704451
H     -1.62983154    -0.69448831    -1.96849172
      19
Molecule      12117 -1772.64773395   CC1(CN1)C1(C)CO1
C      0.09986540     1.02304235    -1.15935794
C     -0.00629852    -0.00887895    -0.05301412
C      1.20355091    -0.78186681     0.33327508
N      0.67460852     0.26975962     1.22184201
C     -1.36685796    -0.66030157     0.06837763
C     -1.76580169    -1.58229175    -1.06492483
C     -1.98306058    -0.81770609     1.39264636
O     -2.40361761     0.23123125     0.51080010
H      1.10466273     1.45670344    -1.19244360
H     -0.10455495     0.58790774    -2.14281267
H     -0.62260350     1.82822315    -0.99197366
H      1.10676562    -1.79215086     0.72233427
H      2.12510816    -0.59456082    -0.21241558
H      1.23304789     1.11513456     1.13294721
H     -1.05839959    -2.41281820    -1.15971785
H     -2.76311666    -1.99082458    -0.88608328
H     -1.78841197    -1.04915573    -2.02076685
H     -2.71227591    -1.61349591     1.54457226
H     -1.43355875    -0.49169750     2.27054919
      19
Molecule      12118 -1772.35154948   CC1(CN1)C1(O)CC1
C     -0.05820273     1.36391704    -0.67535706
C     -0.06454587    -0.02052882    -0.05824983
C      1.13054591    -0.88531500    -0.22833380
N      0.82040615    -0.28839482     1.08760448
C     -1.43055769    -0.65909009     0.03714071
O     -2.06084946    -0.82193726    -1.21192566
C     -1.69739551    -1.75373008     1.02022008
C     -2.30788566    -0.38138203     1.23262075
H      0.95937844     1.76114379    -0.74579239
H     -0.47288751     1.34154223    -1.68855019
H     -0.65679144     2.06214245    -0.07837736
H      1.01178328    -1.96370844    -0.27604650
H      1.97477361    -0.49320189    -0.78963807
H      1.42186932     0.51492695     1.25261901
H     -2.46297670     0.01871663    -1.45416857
H     -2.35564467    -2.54446333     0.68020173
H     -0.89126497    -2.04866303     1.68026414
H     -1.90359214     0.22917055     2.03257835
H     -3.37184795    -0.27030566     1.05296898
      18
Molecule      12119 -1708.89277190   CC1(CO1)C1(C)CO1
C     -0.01044305     1.51833460     0.00846131
C     -0.00956214     0.00588166    -0.04185323
C      1.12938541    -0.68278821    -0.67669220
O      1.01501077    -0.62291497     0.74702679
C     -1.35809556    -0.68971974     0.02849875
C     -1.35720782    -2.20221055    -0.02097232
C     -2.49728034    -0.00079831     0.66263590
O     -2.38242066    -0.06134545    -0.76102961
H      0.98655847     1.90505976    -0.21227582
H     -0.71901659     1.92125187    -0.71952036
H     -0.29241738     1.87476984     1.00391657
H      1.01454549    -1.67195267    -1.11309112
H      1.93004286    -0.08214714    -1.10640461
H     -0.64929058    -2.60475564     0.70784542
H     -2.35445058    -2.58871521     0.19905733
H     -1.07437242    -2.55927305    -1.01595659
H     -3.29804655    -0.60127239     1.09237274
H     -2.38260868     0.98858058     1.09858980
      18
Molecule      12120 -1710.13775068   CC1(CO1)C1(O)CC1
C     -0.07906173     1.39828791    -0.67924126
C     -0.08457377     0.00839960    -0.08135388
C      1.12491892    -0.82370496    -0.13887880
O      0.74190401    -0.16416205     1.07614961
C     -1.43805408    -0.65811178     0.00454759
O     -2.05074156    -0.84095672    -1.24817231
C     -1.68162558    -1.74452305     1.00251711
C     -2.32280862    -0.38311602     1.19455983
H      0.92940593     1.81788478    -0.66787063
H     -0.43076450     1.37341224    -1.71568056
H     -0.73486648     2.06506337    -0.10866643
H      1.03123339    -1.90793494    -0.12868670
H      2.02633631    -0.43485135    -0.61022857
H     -2.46436525    -0.00915345    -1.50225373
H     -2.31912890    -2.55764092     0.67646637
H     -0.87033165    -2.01072254     1.66878342
H     -1.93606723     0.24907005     1.98635377
H     -3.38809799    -0.29854845     1.00901108
      18
Molecule      12121 -1709.17013108   OC1(CC1)C1(O)CC1
O      0.08907497     1.31609390    -0.24920609
C      0.02041870    -0.07466759    -0.05826583
C      1.05931991    -0.85431239    -0.81059908
C      1.14299092    -0.73310536     0.69976813
C     -1.38750289    -0.61193726     0.06872679
O     -1.45619428    -2.00271689     0.25959044
C     -2.42634798     0.16771130     0.82114519
C     -2.51008293     0.04656971    -0.68922296
H      0.01560421     1.73481504     0.61506146
H      0.79660565    -1.81954547    -1.22874703
H      1.75478488    -0.27214222    -1.40332448
H      1.91106731    -0.08411558     1.10617170
H      0.90529222    -1.60982899     1.28981560
H     -1.38234705    -2.42141872    -0.60464767
H     -3.12180205    -0.41447769     1.41386369
H     -2.16357162     1.13291023     1.23933425
H     -2.27236641     0.92329647    -1.27925925
H     -3.27820531    -0.60237303    -1.09561545
      20
Molecule      12122 -1926.98368785   CC12CC1C1(C)CC21
C      0.00845401     1.51388839     0.02465262
C      0.00825065     0.01364532     0.00286750
C     -0.91044611    -0.83762932     0.83560546
C      0.58373827    -0.97593484     1.00480885
C      1.30701907    -1.73657129    -0.14828564
C      2.72763005    -2.19693003    -0.00289454
C      0.36222310    -2.24918454    -1.20029057
C      0.69165818    -0.77617458    -1.15491920
H      1.00153328     1.91694053    -0.20826062
H     -0.69388385     1.92467179    -0.71206142
H     -0.28367438     1.89364214     1.00914509
H     -1.39064588    -0.29801804     1.64801220
H     -1.53384975    -1.62477640     0.42566527
H      1.07257674    -0.76691301     1.94941115
H      2.79960661    -3.06910416     0.65960121
H      3.15097716    -2.48060041    -0.97195899
H      3.36171607    -1.40908263     0.42153106
H      0.85575911    -2.77903576    -2.01112760
H     -0.62487262    -2.64075918    -0.97984811
H      1.17468863    -0.27388323    -1.98516719
      19
Molecule      12123 -1804.12988401   CC12CC1C1(C)CN21
C      0.16378556     1.46220335     0.02464287
C      0.02316835    -0.02739822     0.03919836
C     -0.98072977    -0.78698930     0.85900746
C      0.49004683    -1.08993323     1.01145551
C      1.08272898    -1.83284661    -0.20466357
C      2.49632082    -2.33372680    -0.19282810
C      0.10017694    -2.13339269    -1.26575434
N      0.63042116    -0.75324397    -1.15775159
H      1.19042128     1.75271416    -0.21965054
H     -0.49559696     1.90586840    -0.73103257
H     -0.09825207     1.88910558     0.99758483
H     -1.38356360    -0.19652956     1.67730208
H     -1.69635176    -1.49887345     0.46257547
H      1.01993613    -0.98450064     1.94996609
H      2.57830761    -3.25631375     0.39449322
H      2.84195238    -2.54158296    -1.20924000
H      3.17063511    -1.59219711     0.25032178
H      0.47984618    -2.63351652    -2.15308691
H     -0.94149424    -2.35059730    -1.06095580
      19
Molecule      12124 -1803.48982435   CC12CC1C1(C)NC21
C     -0.03929282     1.53502684     0.01634274
C      0.01495714     0.03601478     0.00459235
C     -0.88066014    -0.86525743     0.81102749
C      0.61325542    -0.92956315     1.02262328
C      1.35753107    -1.66816385    -0.13543401
C      2.72603791    -2.25841787    -0.01717915
N      0.33486565    -2.18725037    -1.08104671
C      0.75024371    -0.75565900    -1.12376697
H      0.93790997     1.97515434    -0.21778760
H     -0.75758142     1.91640598    -0.72053030
H     -0.34428748     1.90828712     0.99935002
H     -1.41957882    -0.35891342     1.60711519
H     -1.40578582    -1.69250996     0.35109323
H      1.08500203    -0.69849142     1.97024443
H      2.70801813    -3.19264325     0.55735065
H      3.14807865    -2.47716375    -1.00434589
H      3.40738043    -1.56872758     0.49352402
H      0.84017988    -2.65924792    -1.83150390
H      1.16148482    -0.32006039    -2.02696246
      18
Molecule      12125 -1743.68064184   CC12CC1C1(C)OC21
C     -0.07504589     1.54091830     0.00457627
C      0.01047846     0.04346205     0.01212447
C     -0.86215474    -0.87469213     0.82351096
C      0.63224716    -0.89827167     1.03921121
C      1.37322167    -1.64211032    -0.12371763
C      2.69671877    -2.32389795    -0.03288845
O      0.38880606    -2.15106509    -1.04294841
C      0.75328706    -0.76174370    -1.10976469
H      0.89228664     1.99923963    -0.23451281
H     -0.80135114     1.89672551    -0.73685310
H     -0.38804630     1.92012159     0.98264310
H     -1.42179094    -0.38164515     1.61316051
H     -1.35869977    -1.72048383     0.36490739
H      1.10081887    -0.64544506     1.98220780
H      2.62142870    -3.24160838     0.56196521
H      3.05867433    -2.58895337    -1.02974763
H      3.43402888    -1.67295134     0.44866293
H      1.09791886    -0.37886336    -2.06462178
      18
Molecule      12126 -1738.55702703   CC12CC1C1(O)CC21
C     -0.02498992     1.51781800     0.06614650
C      0.01709263     0.01973994    -0.01295691
C     -0.82978890    -0.89049963     0.83656278
C      0.67426110    -0.98269068     0.92409700
C      1.33901039    -1.67656642    -0.30424624
O      2.67871425    -2.02099834    -0.29018229
C      0.36931227    -2.19068390    -1.33112488
C      0.66827671    -0.70340306    -1.23562063
H      0.94499023     1.95780409    -0.19399116
H     -0.77170590     1.93363514    -0.62230606
H     -0.28307604     1.85113990     1.07664205
H     -1.29071755    -0.39513574     1.68754123
H     -1.44208873    -1.68816993     0.42999294
H      1.22648469    -0.78544920     1.83488085
H      2.75535627    -2.91005999     0.07563409
H      0.86917928    -2.65910264    -2.17441585
H     -0.59849834    -2.62331550    -1.10058489
H      1.09175209    -0.15914244    -2.07014673
      18
Molecule      12127 -1673.23454632   CC12NC1C1(C)NC21
C     -0.06896022     1.54308934     0.02357578
C      0.08071697     0.05546288     0.01201103
N     -0.82711367    -0.86633196     0.73387455
C      0.63662377    -0.89770800     0.99984434
C      1.35731416    -1.68836520    -0.14817306
C      2.71367212    -2.30511581    -0.02375073
N      0.31968535    -2.17063367    -1.08928743
C      0.77443392    -0.75466135    -1.13904642
H      0.84828018     2.03440266    -0.32096803
H     -0.88567393     1.86646217    -0.63313894
H     -0.28431241     1.90832303     1.03374775
H     -1.23712582    -0.32070553     1.49429622
H      1.03930304    -0.72605794     1.99101215
H      2.67311267    -3.24720437     0.53632926
H      3.14041678    -2.51776720    -1.01010164
H      3.40443639    -1.63591902     0.50203380
H      0.82029426    -2.65086425    -1.83950660
H      1.20414295    -0.32556388    -2.03640558
      17
Molecule      12128 -1613.37641807   CC12NC1C1(C)OC21
C     -0.10860232     1.54707593     0.01737342
C      0.07357962     0.06331273     0.02240173
N     -0.80834102    -0.87977513     0.74719496
C      0.65430934    -0.86656894     1.01823992
C      1.37651681    -1.66140399    -0.13780361
C      2.68395402    -2.37277703    -0.03980992
O      0.38022159    -2.13027368    -1.04897323
C      0.77932178    -0.75955873    -1.12523684
H      0.79596417     2.05403894    -0.33755588
H     -0.93514737     1.84418602    -0.63913807
H     -0.32622141     1.92080821     1.02379016
H     -1.24025477    -0.34341255     1.50198805
H      1.05481958    -0.67133831     2.00531560
H      2.58060196    -3.29744934     0.53953129
H      3.05242132    -2.63164730    -1.03594446
H      3.43078249    -1.74588189     0.45913115
H      1.13746767    -0.38141543    -2.07674538
      17
Molecule      12129 -1614.88432333   CC12NC1C1(O)CC21
C     -0.03812434     1.52455473     0.03628680
C      0.09986241     0.03595848     0.00967976
N     -0.85184981    -0.87450138     0.70360209
C      0.60664536    -0.92844440     1.00547990
C      1.32077134    -1.74301232    -0.12325166
O      2.62412359    -2.18307251     0.01268736
C      0.36777384    -2.22542222    -1.17995171
C      0.78922823    -0.76516941    -1.14421084
H      0.90047503     2.00981797    -0.25313838
H     -0.81661479     1.86520076    -0.65710772
H     -0.30182594     1.87643972     1.03980439
H     -1.28866315    -0.33355124     1.45093042
H      0.99437246    -0.77254013     2.00497249
H      2.60115711    -3.08792916     0.34488474
H      0.85981194    -2.78609375    -1.96945369
H     -0.64759177    -2.51990498    -0.94715777
H      1.30843909    -0.29093404    -1.96682674
      16
Molecule      12130 -1552.65734683   CC12OC1C1(C)OC21
C     -0.17220564     1.53990708     0.02675500
C      0.10701652     0.07512986     0.01776700
O     -0.75048273    -0.82558381     0.71920145
C      0.65063885    -0.86355468     1.00172114
C      1.37713355    -1.67494090    -0.15510305
C      2.66526980    -2.41879220    -0.05017158
O      0.36786105    -2.10818993    -1.06741823
C      0.81250045    -0.75128971    -1.14144752
H      0.70873189     2.10458638    -0.29681168
H     -0.99537606     1.78281832    -0.65478973
H     -0.44957748     1.87045752     1.03115897
H      0.97556944    -0.72870641     2.02725063
H      2.53450486    -3.34340700     0.52350574
H      3.03755888    -2.68141634    -1.04387883
H      3.42265566    -1.81283952     0.45854866
H      1.19275535    -0.38220755    -2.08731304
      16
Molecule      12131 -1554.62145147   CC12OC1C1(O)CC21
C     -0.11269314     1.51467543     0.04697284
C      0.14078977     0.04586401    -0.00840503
O     -0.76211397    -0.84440898     0.67978688
C      0.64577216    -0.92822695     0.95497869
C      1.34560718    -1.73740472    -0.19621129
O      2.64488597    -2.19160158    -0.08968013
C      0.35938550    -2.18551060    -1.23714651
C      0.81081711    -0.73512613    -1.19301073
H      0.78870790     2.07170272    -0.22873524
H     -0.90974149     1.79898276    -0.64961091
H     -0.41477915     1.81028872     1.05509459
H      0.97883892    -0.83590216     1.98317852
H      2.62139715    -3.09703120     0.24105012
H      0.81406937    -2.75002692    -2.04561478
H     -0.65637658    -2.45761642    -0.97897652
H      1.32685399    -0.25761021    -2.01515845
      16
Molecule      12132 -1549.88187245   OC12CC1C1(O)CC21
O     -0.09521632     1.39707937     0.02908778
C      0.01511592     0.01944362     0.04627990
C     -0.29576582    -0.84311575    -1.14717074
C     -1.11532052    -0.97116276     0.12558145
C     -0.36918975    -1.70146611     1.28935360
O     -1.04131001    -2.09132603     2.43230553
C      1.01179769    -2.18955689     0.94302492
C      0.76382629    -0.71409442     1.20625882
H      0.67211595     1.75390114    -0.43349358
H     -0.81813691    -0.29825904    -1.92893688
H      0.35054244    -1.63093828    -1.51954469
H     -2.18059639    -0.78367323     0.15512157
H     -1.38626009    -2.98045817     2.28918416
H      1.49811796    -2.68855024     1.77688663
H      1.29810161    -2.57919403    -0.02817782
H      1.25229399    -0.17333255     2.00614080
      20
Molecule      12133 -1940.76442330   CC12CC1C1(CC1)C2
C     -0.01553870     1.53371649     0.05711310
C      0.05915592     0.03519007     0.00511378
C     -0.83762825    -0.86395008     0.81329694
C      0.65534762    -0.96271437     1.00872240
C      1.25996491    -1.75231880    -0.13385006
C      2.63621207    -2.33992129    -0.17077639
C      1.41947849    -3.24121715    -0.24566468
C      0.66974064    -0.76451477    -1.16327548
H      0.94622610     1.99225920    -0.20098041
H     -0.76452348     1.91991934    -0.64571827
H     -0.29438022     1.88222840     1.05723140
H     -1.37915332    -0.37047718     1.61523201
H     -1.38106491    -1.68261061     0.34597221
H      1.12874736    -0.77184102     1.96585016
H      3.23033019    -2.20485255    -1.06958267
H      3.21622212    -2.34443723     0.74714780
H      1.18121756    -3.85125061     0.61996642
H      1.19515728    -3.71163340    -1.19791851
H     -0.03963553    -1.16761293    -1.89533186
H      1.44576172    -0.20500680    -1.69512270
      18
Molecule      12134 -1751.39273321   CC12CC1C1(CC1)O2
C      0.07589635     1.46440971    -0.04098748
C      0.07008902    -0.02384569     0.07029444
C     -0.89017860    -0.87948285     0.83997257
C      0.60617945    -1.01824982     1.08056781
C      1.21614006    -1.69432598    -0.11728002
C      2.61270931    -2.17533401    -0.31631578
C      1.42925693    -3.12934883    -0.46072534
O      0.60954625    -0.77143096    -1.03902600
H      1.08234413     1.83838972    -0.25254162
H     -0.58585752     1.79063262    -0.85152966
H     -0.28011383     1.91889024     0.88802548
H     -1.43015156    -0.37580052     1.63634099
H     -1.43938456    -1.66905600     0.33479182
H      1.08000690    -0.86905835     2.04173916
H      3.11738190    -1.86455719    -1.22462474
H      3.25554510    -2.27429587     0.55270316
H      1.26695614    -3.88033248     0.30539197
H      1.16526459    -3.43960690    -1.46588930
      18
Molecule      12135 -1755.83863780   CC12CC1C1(CO1)C2
C     -0.03780852     1.52715221     0.04676327
C      0.05634602     0.02998768     0.00248446
C     -0.81909856    -0.88683204     0.80499809
C      0.67517375    -0.94574755     1.02577680
C      1.31554946    -1.69938752    -0.10907721
C      2.61323503    -2.36820150    -0.15379307
O      1.38812844    -3.11526563    -0.20505223
C      0.67874240    -0.77014301    -1.16076953
H      0.91768189     1.99667979    -0.21401648
H     -0.79146189     1.89750739    -0.65881405
H     -0.32228366     1.87627660     1.04475284
H     -1.37545345    -0.41332577     1.60839995
H     -1.33496141    -1.72250900     0.33827744
H      1.12298183    -0.74347048     1.99188398
H      3.19735306    -2.36021890    -1.07409516
H      3.19442286    -2.49044364     0.76025588
H     -0.02479908    -1.23849623    -1.85636837
H      1.42337310    -0.20561009    -1.72946475
      19
Molecule      12136 -1818.66739588   CC12CC3(CC3)C1N2
C      0.04990230     1.53129051     0.00009567
C     -0.04765141     0.03849630     0.08606505
C     -1.35420388    -0.78592929     0.03245656
C     -0.70198288    -1.78996604     1.00980716
C     -1.36193401    -2.44489198     2.18270698
C     -0.81520226    -3.28803534     1.04873593
C      0.56444436    -0.95594827     1.03787323
N      1.09643939    -0.77814452    -0.31560531
H      1.06759522     1.85905023     0.22733175
H     -0.19791518     1.88284109    -1.00892870
H     -0.64021915     2.01383430     0.70049426
H     -2.20813127    -0.26509161     0.47631963
H     -1.64149622    -1.15573415    -0.95893008
H     -0.82800077    -2.45815511     3.12796554
H     -2.43916826    -2.35660483     2.28364356
H     -1.52801371    -3.76513075     0.38348818
H      0.08247976    -3.87052559     1.23106662
H      1.23442170    -0.81385185     1.87970772
H      0.84077205    -1.55151558    -0.92822416
      18
Molecule      12137 -1754.36524557   CC12CC3(CC3)C1O2
C      0.08017570     1.52834682    -0.00975659
C     -0.07983665     0.05009706     0.12887694
C     -1.37856698    -0.78614057     0.03499593
C     -0.71384431    -1.80205758     0.99828176
C     -1.35736349    -2.46400500     2.18041901
C     -0.81478380    -3.29468678     1.03630149
C      0.53502774    -0.94476712     1.02862264
O      0.98226040    -0.79904890    -0.33261405
H      1.09341278     1.82988841     0.26891913
H     -0.09522674     1.84301343    -1.04507059
H     -0.63424198     2.05964368     0.62737175
H     -2.24843617    -0.28899688     0.47429617
H     -1.62111308    -1.14084889    -0.97031044
H     -0.81585403    -2.47469155     3.12145604
H     -2.43402516    -2.38048410     2.29000676
H     -1.52856754    -3.77111160     0.37211738
H      0.09116907    -3.86886794     1.20048830
H      1.28014956    -0.84159238     1.81082352
      18
Molecule      12138 -1694.73804080   CC12CC3(CN3)C1N2
C      0.05738792     1.53088462    -0.01873218
C     -0.04847124     0.04039611     0.08840079
C     -1.36139597    -0.77499052     0.05564174
C     -0.70481769    -1.75614468     1.05251953
C     -1.35707380    -2.46215931     2.17091871
N     -0.74076259    -3.21961514     1.05547090
C      0.57111740    -0.94084884     1.05316356
N      1.08111580    -0.79294153    -0.31116265
H      1.07947211     1.85443918     0.19377271
H     -0.19827494     1.87012982    -1.02980309
H     -0.62230179     2.02714182     0.68220859
H     -2.21807589    -0.24666654     0.48456146
H     -1.64447090    -1.17150757    -0.92713846
H     -0.84508865    -2.56744269     3.12412483
H     -2.44142238    -2.42212480     2.24347921
H     -1.46936975    -3.54846653     0.42570025
H      1.25366581    -0.79208853     1.88240947
H      0.81914031    -1.57989464    -0.90324114
      17
Molecule      12139 -1629.79457582   CC12CC3(CN3)C1O2
C      0.08274830     1.52719163    -0.01091317
C     -0.07960559     0.04994359     0.13290292
C     -1.38067030    -0.78319253     0.04956833
C     -0.71180905    -1.77920302     1.03340780
C     -1.36531127    -2.46303382     2.16890400
N     -0.75123445    -3.23289201     1.06428382
C      0.54943171    -0.94096231     1.03095510
O      0.96434913    -0.81010729    -0.34138195
H      1.10135668     1.82517777     0.25090316
H     -0.10854937     1.84023927    -1.04368047
H     -0.61935121     2.06154209     0.63716949
H     -2.26063698    -0.28830681     0.46967824
H     -1.60530422    -1.16044318    -0.95195235
H     -0.85615589    -2.55865270     3.12469683
H     -2.44932966    -2.40850935     2.23803117
H     -1.46996076    -3.57759422     0.43242720
H      1.31239100    -0.83887844     1.79458201
      17
Molecule      12140 -1632.82293652   CC12CC3(CO3)C1N2
C      0.05514531     1.52377605    -0.02942947
C     -0.04868036     0.03341124     0.08127151
C     -1.35713105    -0.78905252     0.04578391
C     -0.70514254    -1.73767977     1.07345695
C     -1.32864372    -2.48050108     2.16550868
O     -0.76014193    -3.15663587     1.03301802
C      0.57383161    -0.93390658     1.06438587
N      1.08051454    -0.80167422    -0.30492791
H      1.07495201     1.85073972     0.18829952
H     -0.19557430     1.85749610    -1.04323836
H     -0.63097959     2.01972606     0.66519262
H     -2.22690049    -0.26373400     0.45048555
H     -1.61862628    -1.22207205    -0.92528217
H     -0.79389490    -2.61853939     3.10487889
H     -2.41481566    -2.52315306     2.24022147
H      1.26045430    -0.77396494     1.88824913
H      0.82000975    -1.59325125    -0.89111409
      16
Molecule      12141 -1567.25886467   CC12CC3(CO3)C1O2
C      0.07952026     1.51939322    -0.02542835
C     -0.08251386     0.04288690     0.12482613
C     -1.37917593    -0.79547621     0.03867661
C     -0.71854522    -1.76139934     1.05320889
C     -1.33492699    -2.47963360     2.16772653
O     -0.78249467    -3.17008026     1.03609267
C      0.54890770    -0.93312385     1.04371756
O      0.96559948    -0.82086408    -0.32905796
H      1.09624782     1.82045075     0.23984982
H     -0.10762356     1.82558894    -1.06074821
H     -0.62724889     2.05544089     0.61599161
H     -2.27050544    -0.30111033     0.43370256
H     -1.58249604    -1.20936583    -0.95104390
H     -0.79144966    -2.61075433     3.10298732
H     -2.42052545    -2.51062379     2.25229172
H      1.31026146    -0.81774026     1.80719659
      18
Molecule      12142 -1752.74187857   OC12CC1C1(CC1)C2
O     -0.20623922     1.41209899    -0.00188658
C     -0.09685733     0.03327703     0.04464633
C     -0.34694920    -0.83802025    -1.15412996
C     -1.23782921    -0.97382248     0.06727189
C     -0.50389102    -1.76526713     1.13237547
C     -1.11688933    -2.42824369     2.32556009
C     -0.41537518    -3.25771695     1.26780286
C      0.64536496    -0.73095166     1.15415398
H      0.51118604     1.75370978    -0.54693204
H     -0.80757710    -0.31510559    -1.98677363
H      0.33391946    -1.63958230    -1.43282481
H     -2.30694248    -0.80472339     0.01979316
H     -0.62929685    -2.30681084     3.28794265
H     -2.19971128    -2.48347014     2.38064157
H     -1.02531571    -3.87084402     0.61199472
H      0.54490483    -3.69538285     1.52184411
H      1.65538960    -1.08760710     0.92180030
H      0.66688196    -0.15843147     2.08556228
      17
Molecule      12143 -1629.57431999   OC12CC1C1(CN1)C2
O     -0.20432699     1.41075676    -0.01656179
C     -0.09373808     0.03362698     0.03796594
C     -0.35723375    -0.85001317    -1.14609957
C     -1.24969544    -0.96024447     0.08136975
C     -0.51976883    -1.73448642     1.15641125
C     -1.11588774    -2.44569974     2.30232154
N     -0.36738149    -3.18475680     1.25879835
C      0.65155303    -0.72862925     1.14824433
H      0.53117253     1.75238614    -0.53702578
H     -0.82344404    -0.33942025    -1.98296508
H      0.31708762    -1.65905028    -1.41727439
H     -2.31690273    -0.77999792     0.02885070
H     -0.63330211    -2.41753466     3.27607780
H     -2.19860016    -2.54386366     2.33769430
H     -1.01899388    -3.64747328     0.62843208
H      1.64099702    -1.12791077     0.90508844
H      0.70336674    -0.14687586     2.07218885
      16
Molecule      12144 -1567.23376429   OC12CC1C1(CO1)C2
O     -0.19597920     1.41012473    -0.01882923
C     -0.09190516     0.03387228     0.04083328
C     -0.33957119    -0.86043852    -1.13609028
C     -1.25509034    -0.95788998     0.07405174
C     -0.54471409    -1.71366597     1.16869998
C     -1.10219942    -2.46513565     2.28966683
O     -0.41487646    -3.12666349     1.21561590
C      0.64106453    -0.72516872     1.16260906
H      0.53466636     1.74664552    -0.54923069
H     -0.79538355    -0.36204696    -1.98578437
H      0.33300521    -1.67673526    -1.38719859
H     -2.32058726    -0.78144982    -0.00283089
H     -0.58618816    -2.46904801     3.24952235
H     -2.17479312    -2.65105651     2.33991088
H      1.62420522    -1.14246469     0.92318996
H      0.70117388    -0.14063412     2.08411982
      20
Molecule      12145 -1939.48053893   C1CC11CC2(CC2)C1
C      0.31131810     1.53646392     0.00729196
C      1.38931938     0.47510818    -0.00876114
C     -0.05755923     0.08274382     0.00305807
C     -0.80522860    -0.67768650     1.11342809
C     -1.61351585    -1.38456881     0.01017178
C     -2.09001562    -2.80600681     0.00714611
C     -3.08631048    -1.66759951     0.02282566
C     -0.82653074    -0.66583230    -1.10079969
H      0.16212581     2.09984754     0.92343234
H      0.14458600     2.10960809    -0.89972446
H      1.95134449     0.33094373    -0.92654825
H      1.96888275     0.32118405     0.89644735
H     -0.17419989    -1.34393559     1.71193761
H     -1.39300076    -0.05111150     1.79286949
H     -1.98346510    -3.37969719    -0.90855861
H     -1.96592685    -3.38945688     0.91443700
H     -3.63554663    -1.48146901     0.94079500
H     -3.65308644    -1.47170846    -0.88236180
H     -1.42720123    -0.03207965    -1.76206024
H     -0.20720207    -1.32557057    -1.71843724
      18
Molecule      12146 -1752.72995589   C1CC11CC2(CC2)O1
C      0.34926632     1.56306132     0.05943218
C      1.34427464     0.42797849    -0.16767006
C     -0.09837500     0.14138726     0.07395020
C     -0.77897935    -0.67440848     1.16941082
C     -1.63193024    -1.19100700     0.01425731
C     -2.10486437    -2.56872808    -0.30192531
C     -3.09989840    -1.43366738    -0.07482633
O     -0.94165081    -0.39201361    -0.95472038
H      0.38477768     2.10822225     0.99736790
H      0.07033834     2.15860337    -0.80322984
H      1.71240247     0.28537113    -1.17801752
H      2.06003544     0.19712786     0.61500431
H     -0.14880901    -1.42159947     1.65777550
H     -1.31399428    -0.09241144     1.92369756
H     -1.97005462    -2.91405238    -1.32135374
H     -2.01045098    -3.33941807     0.45656512
H     -3.68574724    -1.42835962     0.83892306
H     -3.61216694    -1.04086021    -0.94657190
      18
Molecule      12147 -1753.93979415   C1CC11CC2(CO2)C1
C      0.39510697     1.51246991     0.00643561
C      1.32354087     0.31661969    -0.00905030
C     -0.16418095     0.12412396     0.00433585
C     -0.97038432    -0.57847581     1.11352217
C     -1.58384789    -1.45019959     0.00959628
C     -1.83262952    -2.89148657     0.00420444
O     -2.90956242    -1.94115471     0.01980698
C     -0.99184348    -0.56650809    -1.09652817
H      0.32368511     2.09195141     0.92161941
H      0.30601586     2.10181643    -0.90086563
H      1.86080730     0.09951013    -0.92710396
H      1.87848102     0.08962018     0.89600614
H     -0.40315422    -1.09450076     1.89335549
H     -1.71859203     0.06808244     1.58395118
H     -1.72466836    -3.45815037    -0.92026514
H     -1.70680181    -3.46811984     0.92021151
H     -1.74897712     0.08502921    -1.54530861
H     -0.43991953    -1.07399674    -1.89277380
      17
Molecule      12148 -1629.83473642   C1NC11CC2(CO2)C1
C      0.41797153     1.46628497    -0.00140346
N      1.27667835     0.26054324     0.04000791
C     -0.17694844     0.11652568     0.00973904
C     -0.94403309    -0.62504064     1.11798504
C     -1.58054584    -1.47634915     0.00997188
C     -1.87118256    -2.90936125    -0.01063535
O     -2.91987023    -1.92820883     0.02149579
C     -0.98435057    -0.59083213    -1.09562814
H      0.43181913     2.06549850     0.90546055
H      0.36729908     2.04184481    -0.92287445
H      1.66392518     0.08427829    -0.88467293
H     -0.32406304    -1.14673204     1.85078095
H     -1.67967663    -0.00332595     1.63739609
H     -1.78476677    -3.46835880    -0.94195012
H     -1.75606072    -3.49873084     0.89833493
H     -1.73819243     0.04501366    -1.57037761
H     -0.40614566    -1.09986877    -1.87323152
      16
Molecule      12149 -1567.39628924   C1OC11CC2(CO2)C1
C      0.33950489     1.48403288     0.00674040
O      1.24650910     0.37067961    -0.00798278
C     -0.14376666     0.10466676     0.00397786
C     -0.82766191    -0.70707463     1.11725890
C     -1.53534025    -1.50480749     0.00872714
C     -2.02427988    -2.88214775     0.00603024
O     -2.92676682    -1.76513638     0.02072957
C     -0.84906300    -0.69512720    -1.10458797
H      0.32529053     2.06176335     0.93033074
H      0.30756343     2.07166026    -0.91013879
H     -0.13178234    -1.27866594     1.73739142
H     -1.50949408    -0.14399657     1.76032120
H     -2.01243879    -3.45998719    -0.91752898
H     -1.99471155    -3.46988384     0.92292297
H     -1.54309693    -0.12523741    -1.72830556
H     -0.16531660    -1.25994501    -1.74411986
      16
Molecule      12150 -1642.94089919   CC1C(CC1=O)C#C
C      0.04902702     1.65962638     0.01993020
C      0.10484715     0.14082568    -0.01354614
C      0.76480493    -0.60111071    -1.23868158
C      1.52846878    -1.54785274    -0.24633160
C      1.12653275    -0.58342913     0.87876293
O      1.52586151    -0.39000797     1.98984510
C     -0.11775028    -1.20747928    -2.21186190
C     -0.86618374    -1.71736008    -3.00332452
H      1.03163447     2.09569150    -0.18757113
H     -0.65909348     2.04431695    -0.72021226
H     -0.26616433     2.00540322     1.00873949
H     -0.88655486    -0.29075186     0.17245055
H      1.47377546     0.06994036    -1.73484811
H      1.03888043    -2.52053700    -0.14110870
H      2.59707386    -1.70140853    -0.40937984
H     -1.52161711    -2.16621416    -3.70790667
      15
Molecule      12151 -1560.25209393   CC1C(CC1=O)C#N
C      0.06090485     1.66902578     0.02679199
C      0.09317673     0.15013413    -0.03063918
C      0.77413576    -0.57385954    -1.25386280
C      1.52080820    -1.54160101    -0.27248649
C      1.08983670    -0.60513529     0.86826963
O      1.45435320    -0.44901965     1.99490100
C     -0.10617815    -1.17337538    -2.23952056
N     -0.82049744    -1.65570436    -3.01043186
H      1.05311958     2.09336019    -0.15688793
H     -0.63088097     2.07783149    -0.71539160
H     -0.26457449     1.99844451     1.01750956
H     -0.90801754    -0.26844979     0.12944966
H      1.47735059     0.09634657    -1.75552512
H      1.04254425    -2.52249745    -0.19895569
H      2.59316473    -1.67801778    -0.42301974
      15
Molecule      12152 -1535.87460608   CC1C(NC1=O)C#C
C     -0.07309941     1.57632814    -0.00256679
C     -0.00344289     0.05757386     0.02045272
C      0.73224691    -0.66896269    -1.16962909
N      1.67164349    -1.18967309    -0.16495777
C      1.09069059    -0.57494771     0.91829930
O      1.36542488    -0.54594869     2.08675234
C     -0.02173140    -1.66464793    -1.91393031
C     -0.64387266    -2.48236457    -2.53770775
H      0.90291968     2.01606886    -0.23246680
H     -0.79333302     1.93023861    -0.74651523
H     -0.38400251     1.94880137     0.97778810
H     -0.98225796    -0.38731197     0.21506080
H      1.20549031     0.03889816    -1.86081005
H      2.43948016    -1.84004338    -0.24704115
H     -1.19499416    -3.20653565    -3.08550867
      15
Molecule      12153 -1521.26932319   CC1C(OC1=N)C#C
C     -0.19569473     1.41900401    -0.05240162
C      0.04302318    -0.07703918     0.08906352
C      0.91385118    -0.79842058    -0.98557549
O      1.85970485    -1.20423122     0.06935155
C      1.14192849    -0.52303976     1.03290743
N      1.37660869    -0.34307554     2.24977119
C      0.33875745    -1.91715481    -1.69919568
C     -0.15830783    -2.83281342    -2.29775456
H      0.73653916     1.95145959    -0.26484628
H     -0.90554906     1.62826671    -0.85841564
H     -0.60489864     1.81962231     0.87889063
H     -0.89178656    -0.61150180     0.27479945
H      1.41698628    -0.10894016    -1.67121268
H      2.24575771    -0.79538720     2.53806537
H     -0.59092365    -3.64591383    -2.82720622
      14
Molecule      12154 -1436.14891874   CC1C(OC1=N)C#N
C     -0.17730854     1.44458461    -0.02660148
C      0.03426843    -0.05910440     0.06905001
C      0.91439747    -0.75207026    -1.01564237
O      1.83835498    -1.20897069     0.01595276
C      1.11742401    -0.55581474     1.00869931
N      1.34423921    -0.43008298     2.23009524
C      0.31867601    -1.85385526    -1.76217871
N     -0.17547542    -2.70858622    -2.36204825
H      0.76584410     1.96829798    -0.20962579
H     -0.87508728     1.69127611    -0.83207515
H     -0.59137016     1.81794185     0.91357374
H     -0.91146658    -0.58365515     0.22579678
H      1.41622801    -0.06286560    -1.70111601
H      2.20186798    -0.90345962     2.51716608
      14
Molecule      12155 -1471.95711908   CC1C(OC1=O)C#C
C     -0.21517887     1.44295676    -0.08213391
C      0.03814640    -0.05041954     0.06755262
C      0.91163062    -0.77815503    -0.99435881
O      1.87411738    -1.14915518     0.06240618
C      1.15730686    -0.47488189     1.02124181
O      1.43803948    -0.32737098     2.16576492
C      0.34892842    -1.92170410    -1.67669878
C     -0.13826687    -2.85782289    -2.25076072
H      0.70791496     1.98323476    -0.31373900
H     -0.93838266     1.63827593    -0.87918891
H     -0.61682384     1.84839789     0.85055175
H     -0.88658690    -0.59391354     0.27701857
H      1.40276128    -0.09699673    -1.69557795
H     -0.56106073    -3.68969854    -2.75874673
      13
Molecule      12156 -1386.26944607   CC1C(OC1=O)C#N
C     -0.19645337     1.46257094    -0.05753062
C      0.02883791    -0.03905672     0.04856126
C      0.91178460    -0.74192517    -1.02135818
O      1.84717714    -1.16990666     0.01611174
C      1.12965423    -0.51644635     1.00144442
O      1.40504724    -0.41802244     2.14892875
C      0.32528867    -1.86467184    -1.74199959
N     -0.16601174    -2.73333218    -2.32362945
H      0.73869557     1.99446485    -0.25698460
H     -0.90520114     1.69418409    -0.85736784
H     -0.60609900     1.84136057     0.88259031
H     -0.90809030    -0.57275338     0.22809243
H      1.40697752    -0.06183718    -1.71964795
      15
Molecule      12157 -1534.42254917   CN1C(CC1=O)C#C
C     -0.04605500     1.41409217     0.10862193
N     -0.00014237    -0.02219371     0.02266896
C     -1.06213130    -1.04075134     0.07107917
C      0.07691982    -2.11480248    -0.00578168
C      1.04525814    -0.91148176    -0.04580570
O      2.23466623    -0.74980377    -0.11395888
C     -1.88245346    -1.02525182     1.27313509
C     -2.56198003    -0.99497410     2.26421358
H      0.98504789     1.77471503     0.12635533
H     -0.56091942     1.85545454    -0.75342462
H     -0.55437811     1.73670643     1.02438976
H     -1.70291346    -1.02344535    -0.81961712
H      0.17076293    -2.74066229     0.88187535
H      0.07092472    -2.73296914    -0.90460093
H     -3.16091854    -0.97683000     3.14124158
      14
Molecule      12158 -1450.36577327   CN1C(CC1=O)C#N
C     -0.06575307     1.41182463     0.12156057
N     -0.00803863    -0.02739197     0.05409981
C     -1.05849970    -1.04659359     0.06854618
C      0.07629420    -2.12194341    -0.01013883
C      1.04312157    -0.91504833    -0.03385324
O      2.22850363    -0.74918206    -0.10778815
C     -1.88463799    -1.05762153     1.27836535
N     -2.53939377    -1.04853278     2.23053177
H      0.96340088     1.77764146     0.12134396
H     -0.59335332     1.83463961    -0.74136041
H     -0.56299908     1.74482316     1.03917865
H     -1.71447311    -1.01882357    -0.80938178
H      0.16718727    -2.75891042     0.86990599
H      0.06926773    -2.72856009    -0.91619512
      14
Molecule      12159 -1377.19879669   NC1C(NC1=N)C#N
N      0.09730936     1.27082573     0.30346733
C      0.07760298    -0.10507906    -0.10155992
C     -1.34037663    -0.79296870    -0.28245754
N     -0.84227162    -1.31293379    -1.56340377
C      0.28533450    -0.49056530    -1.57796606
N      1.13386877    -0.09764893    -2.42433111
C     -1.74583682    -1.80278828     0.69046404
N     -2.06122647    -2.59482524     1.47086628
H      0.98903383     1.51009804     0.71950656
H     -0.02997046     1.88428618    -0.49508219
H      0.69973160    -0.70515770     0.56519551
H     -2.12458320    -0.03329897    -0.37321867
H     -1.41736850    -1.57243091    -2.35257545
H      0.96411633    -0.47785332    -3.35678921
      14
Molecule      12160 -1397.93610211   NC1C(OC1=N)C#C
N     -0.01105725     1.30231688     0.27626367
C      0.06976480    -0.08642100    -0.09462650
C     -1.27402908    -0.86175212    -0.29515125
O     -0.80561293    -1.29970512    -1.62244648
C      0.32951059    -0.51922004    -1.53530945
N      1.20485832    -0.24533258    -2.38876340
C     -1.58784275    -1.95590752     0.59421003
C     -1.83807594    -2.85303455     1.35340931
H      0.90709641     1.65365719     0.52467772
H     -0.33554846     1.86532890    -0.50429203
H      0.72040807    -0.61431490     0.60596345
H     -2.12582034    -0.18500639    -0.41555379
H      1.01925174    -0.70201746    -3.28356405
H     -2.06481233    -3.64836347     2.02017781
      13
Molecule      12161 -1312.85962332   NC1C(OC1=N)C#N
N     -0.00382130     1.34303877     0.22632623
C      0.05185767    -0.05613094    -0.08350412
C     -1.30656073    -0.81460156    -0.27846892
O     -0.83867885    -1.32495940    -1.56157369
C      0.31756758    -0.55808815    -1.50267329
N      1.19892528    -0.33778594    -2.36005715
C     -1.63724056    -1.87496955     0.66284524
N     -1.88658199    -2.70037997     1.43194366
H      0.88634505     1.67158577     0.58029714
H     -0.22409179     1.89607435    -0.59545319
H      0.68070821    -0.57244147     0.64502277
H     -2.15734123    -0.14126275    -0.41334763
H      1.02126697    -0.82903283    -3.23746700
      13
Molecule      12162 -1348.12753801   NC1C(OC1=O)C#C
N     -0.02029136     1.32524410     0.32371036
C      0.05178031    -0.05149367    -0.08272517
C     -1.28701687    -0.82932011    -0.28431716
O     -0.84696786    -1.21797654    -1.63757172
C      0.29117819    -0.45185030    -1.55540323
O      1.07684078    -0.22172173    -2.41648457
C     -1.56796563    -1.95834210     0.57132402
C     -1.79199321    -2.88367286     1.30408147
H      0.89621035     1.67561243     0.57698471
H     -0.37229297     1.91696718    -0.42215144
H      0.72442865    -0.59833549     0.58189956
H     -2.14729512    -0.15859572    -0.36423087
H     -1.99619413    -3.70486161     1.94652497
      12
Molecule      12163 -1262.53022636   NC1C(OC1=O)C#N
N     -0.01664093     1.35834700     0.27459228
C      0.03594956    -0.02894268    -0.07211037
C     -1.31430788    -0.79502779    -0.27089615
O     -0.86636429    -1.26107991    -1.57854758
C      0.28885663    -0.50192451    -1.52368347
O      1.08038254    -0.32458625    -2.38687859
C     -1.61314758    -1.88838399     0.64220273
N     -1.83832502    -2.73683196     1.39329309
H      0.87314297     1.68885881     0.62594870
H     -0.27871879     1.94288564    -0.51156952
H      0.68733277    -0.56408874     0.62267043
H     -2.17508739    -0.12962409    -0.37151609
      14
Molecule      12164 -1453.92939954   OC1C(CC1=O)C#C
O      0.61287607     0.79573508     0.71099700
C      0.25209747    -0.29101068    -0.07202811
C     -1.26101529    -0.76766802    -0.19895461
C     -1.00959684    -1.04611700    -1.72407596
C      0.21403033    -0.13266154    -1.59554670
O      0.75454418     0.65352412    -2.32049855
C     -1.69206565    -1.86215056     0.63913299
C     -2.02481628    -2.78644924     1.33262745
H      0.60629437     1.58034464     0.14917818
H      0.85185300    -1.16295456     0.21737732
H     -1.91318050     0.10342902    -0.08259875
H     -0.73693424    -2.08847458    -1.90861915
H     -1.77769359    -0.73686336    -2.43363054
H     -2.32559123    -3.59703217     1.94917255
      13
Molecule      12165 -1370.67771829   OC1C(CC1=O)C#N
O      0.60268516     0.83091564     0.70153479
C      0.21983921    -0.27679043    -0.03235947
C     -1.31253104    -0.67903467    -0.19493771
C     -1.02746661    -1.06875876    -1.68536682
C      0.24948349    -0.22410010    -1.56792280
O      0.87530325     0.45692214    -2.32581494
C     -1.82390034    -1.70636411     0.68913676
N     -2.21061434    -2.54105897     1.38977237
H      0.61429176     1.59651930     0.11426861
H      0.76175888    -1.15691879     0.33535153
H     -1.93571406     0.21677459    -0.13737753
H     -0.81558080    -2.13455138    -1.80296181
H     -1.75323089    -0.75549815    -2.43606458
      14
Molecule      12166 -1395.35139061   OC1C(NC1=N)C#C
O      0.29772269     1.08258052     0.42828348
C      0.20725945    -0.23828222    -0.01120512
C     -1.24656083    -0.83382763    -0.20362143
N     -0.81013207    -1.19784992    -1.57377868
C      0.34633562    -0.43979420    -1.51820564
N      1.19092494     0.06279191    -2.31398707
C     -1.67960387    -1.93141711     0.63904129
C     -2.03638670    -2.83047760     1.35230424
H      0.73664558     1.57640251    -0.27614111
H      0.83142286    -0.90764162     0.59089229
H     -1.97387740    -0.01415667    -0.18889248
H     -1.41000081    -1.34803511    -2.37311674
H      0.98037225    -0.13553832    -3.29291576
H     -2.34963488    -3.62679503     1.98153608
      13
Molecule      12167 -1311.35924818   OC1C(NC1=N)C#N
O      0.31578115     1.10559761     0.41308488
C      0.18025746    -0.21991717     0.01518825
C     -1.29596808    -0.75512083    -0.20056428
N     -0.85112202    -1.19466579    -1.53377887
C      0.34414848    -0.48936986    -1.48051701
N      1.22706305    -0.06291994    -2.27417624
C     -1.78451781    -1.81564042     0.67487501
N     -2.17082001    -2.64891034     1.37597853
H      0.75637236     1.57218685    -0.30867421
H      0.75544260    -0.89436976     0.65844870
H     -2.00199306     0.08154451    -0.20999885
H     -1.44232098    -1.35142667    -2.33827253
H      1.03733073    -0.29341728    -3.24994995
      13
Molecule      12168 -1346.08060212   OC1C(NC1=O)C#C
O      0.02431823     1.40920285     0.18078587
C      0.08517420     0.01662372     0.05659627
C     -1.31418403    -0.70152541     0.00598013
N     -0.90099864    -1.21820062    -1.31401360
C      0.27089948    -0.51501793    -1.38759731
O      1.08179619    -0.32736630    -2.25529254
C     -1.61165318    -1.70204287     1.01493403
C     -1.86197652    -2.52329140     1.85561261
H      0.67001753     1.77983741    -0.43276297
H      0.76020046    -0.44393469     0.78814001
H     -2.11520904     0.04208056    -0.06135933
H     -1.40731498    -1.76200415    -1.99828722
H     -2.08198701    -3.24915265     2.59938062
      13
Molecule      12169 -1331.66608211   OC1C(OC1=N)C#C
O      0.32744679     1.13374947     0.43423144
C      0.21433609    -0.18568579     0.01295092
C     -1.20523618    -0.82163227    -0.22241144
O     -0.77096303    -1.20992109    -1.57964318
C      0.40940435    -0.51049008    -1.45764200
N      1.27351279    -0.18914664    -2.30576162
C     -1.61099238    -1.94091508     0.59234093
C     -1.93120938    -2.85908998     1.29815085
H      0.26117014     1.70801537    -0.33684891
H      0.81475774    -0.81457281     0.67539961
H     -1.98836758    -0.06089409    -0.29556822
H      1.03951238    -0.53466879    -3.23818562
H     -2.22083207    -3.67295384     1.91666038
      12
Molecule      12170 -1245.82215924   OC1C(OC1=N)C#N
O      0.04666424     1.25742315     0.24986787
C      0.11232901    -0.11472193    -0.00233334
C     -1.28074657    -0.77023327    -0.21993173
O     -0.87179298    -1.19677730    -1.55934328
C      0.34112551    -0.53890576    -1.44452936
N      1.25719326    -0.32884063    -2.26608774
C     -1.65002445    -1.89205608     0.63194843
N     -1.93840571    -2.76958493     1.32530571
H      0.83420427     1.66342513    -0.13159777
H      0.73731497    -0.65469828     0.71980711
H     -2.08533281    -0.03333643    -0.27416233
H      1.06270759    -0.72206207    -3.18783972
      12
Molecule      12171 -1280.93821664   OC1C(OC1=O)C#C
O     -0.00942366     1.25778580     0.33922701
C      0.10372286    -0.09330151    -0.00114508
C     -1.26097309    -0.79453680    -0.21635477
O     -0.86406120    -1.11837226    -1.60589938
C      0.31173375    -0.42415790    -1.49120398
O      1.11671944    -0.19454215    -2.33378373
C     -1.57174014    -1.96475741     0.57071148
C     -1.82764838    -2.92606398     1.24361746
H      0.84297867     1.68038162     0.18400172
H      0.77773676    -0.65429839     0.65853038
H     -2.08329497    -0.07514467    -0.23530669
H     -2.05929376    -3.77849524     1.83416492
      11
Molecule      12172 -1194.70398288   OC1C(OC1=O)C#N
O     -0.01773975     1.28531175     0.28466273
C      0.08920361    -0.07166392    -0.00793999
C     -1.28343340    -0.75754698    -0.22426785
O     -0.88167887    -1.16300440    -1.57049556
C      0.31374017    -0.47570188    -1.48395613
O      1.12358947    -0.31076241    -2.33105348
C     -1.61687629    -1.89258566     0.62462308
N     -1.87646454    -2.77733103     1.32005514
H      0.86687996     1.66446179     0.33063956
H      0.74509344    -0.62112512     0.67868823
H     -2.10549328    -0.03951300    -0.26502141
      16
Molecule      12173 -1618.09466177   CC1C(CC1=O)C=O
C     -0.50624538     1.28982716     0.00554918
C      0.13510537    -0.08501762     0.10715807
C      0.96350571    -0.67021530    -1.09822021
C      2.05142938    -1.17510319    -0.09318256
C      1.40509538    -0.25977832     0.95758681
O      1.78914335     0.24584270     1.96977837
C      0.26863926    -1.73098614    -1.90224178
O      0.09134973    -1.70386257    -3.09177347
H      0.22135597     2.03918592    -0.32057308
H     -1.33699337     1.28752028    -0.70627451
H     -0.89141154     1.59982378     0.98119932
H     -0.60080955    -0.83467707     0.43402207
H      1.33344012     0.11552955    -1.75941885
H      1.91922453    -2.23312092     0.16496505
H      3.10060091    -1.00010504    -0.33793812
H     -0.09704517    -2.58800207    -1.28340453
      15
Molecule      12174 -1511.36722377   CC1C(NC1=O)C=O
C     -0.09754876     1.57355154     0.03203840
C      0.00215614     0.05645393    -0.00795987
C      0.77348581    -0.61578582    -1.20669953
N      1.75237722    -1.09408806    -0.23927151
C      1.09729552    -0.60648211     0.87210076
O      1.31477566    -0.67906850     2.04892124
C      0.00486477    -1.68372815    -1.94434841
O      0.18110196    -2.86560184    -1.79846290
H      0.87071089     2.03867369    -0.17842528
H     -0.82365193     1.94723310    -0.69652387
H     -0.41761771     1.89774485     1.02658397
H     -0.97118631    -0.41052887     0.17325474
H      1.16535763     0.11232106    -1.93034827
H      2.39591675    -1.86810711    -0.32253482
H     -0.75872862    -1.28836287    -2.65242235
      15
Molecule      12175 -1494.92710319   CC1C(OC1=N)C=O
C     -0.23308531     1.41976926     0.01936964
C      0.04768813    -0.07579174     0.04804630
C      0.98686659    -0.68890896    -1.04042269
O      1.92091114    -1.10802600    -0.01533579
C      1.14190376    -0.55737021     0.98514193
N      1.32640220    -0.47731320     2.21948347
C      0.40286528    -1.83057195    -1.83474800
O      0.57404151    -2.99421298    -1.59360412
H      0.68774656     1.99221721    -0.12786799
H     -0.93155886     1.67514367    -0.78331869
H     -0.67454008     1.73137018     0.96984935
H     -0.87665752    -0.64712990     0.17575158
H      1.43566151     0.05320362    -1.71196725
H      2.20636139    -0.91184546     2.50170638
H     -0.24439362    -1.48853160    -2.67629191
      14
Molecule      12176 -1446.90003847   CC1C(OC1=O)C=O
C     -0.51778299     1.12599287     0.11188630
C      0.13730747    -0.24774160     0.15263196
C      1.02411090    -0.69655475    -1.04360014
O      2.17051574    -0.83535238    -0.14753608
C      1.44635438    -0.38852294     0.93748098
O      1.83327834    -0.20716061     2.04339178
C      0.64754878    -2.01395903    -1.67966505
O      0.10108967    -2.10059913    -2.74688191
H      0.19383210     1.89631374    -0.19932272
H     -1.36012808     1.13281805    -0.58536848
H     -0.89227696     1.39036407     1.10456939
H     -0.58119367    -1.01594550     0.45829792
H      1.19896865     0.06983236    -1.80157829
H      0.89427427    -2.90249740    -1.05651191
      15
Molecule      12177 -1507.96047486   CC1N(CC1=O)C=O
C     -0.30580819     1.47959054     0.09050977
C      0.03793046    -0.00001939    -0.02552848
N      0.89676311    -0.40423231    -1.16224742
C      1.98973250    -0.96442144    -0.35522718
C      1.18533831    -0.51640613     0.88062728
O      1.36861028    -0.52347765     2.05760567
C      0.57442381    -0.74722702    -2.43546014
O      1.29952726    -1.37365576    -3.17785249
H      0.59159967     2.09776050    -0.00029604
H     -1.01226235     1.77950237    -0.68884720
H     -0.76592515     1.67219885     1.06420165
H     -0.86561175    -0.61862215     0.06712278
H      2.11401776    -2.04840130    -0.46226865
H      2.96275271    -0.48000843    -0.48803497
H     -0.42603349    -0.37066053    -2.72943162
      15
Molecule      12178 -1509.60831473   CN1C(CC1=O)C=O
C     -0.04282441     1.43579575     0.07318487
N     -0.00575356    -0.00528498     0.01595275
C     -1.05488881    -1.01357279     0.08009315
C      0.07372906    -2.10117469     0.02015625
C      1.04124669    -0.89239590    -0.03807882
O      2.23079184    -0.73878148    -0.10528559
C     -1.88567072    -1.03002440     1.34234321
O     -1.72312435    -0.28523284     2.27405284
H      0.99038891     1.78898615     0.04109754
H     -0.58525319     1.85617680    -0.78226991
H     -0.51379237     1.77532833     0.99981115
H     -1.72781805    -1.03303116    -0.78982011
H      0.18110174    -2.71435378     0.91702717
H      0.06695577    -2.73483537    -0.86724564
H     -2.68142095    -1.81009462     1.34951896
      14
Molecule      12179 -1430.27417509   OC1C(CC1=O)C=O
O      0.63246079     1.30130791     0.22312341
C      0.13582313     0.01997612     0.06935456
C     -1.44258268    -0.28657182     0.03764875
C     -1.18284227    -1.32852328    -1.08896322
C      0.14108724    -0.61041817    -1.32696764
O      0.77945760    -0.31808995    -2.29907893
C     -1.97716412    -0.80857314     1.34053222
O     -1.86810291    -1.95838542     1.68989862
H      0.76439477     1.67177289    -0.65924616
H      0.58549253    -0.64580647     0.81633900
H     -1.97927849     0.60140204    -0.30275690
H     -1.05896304    -2.32336027    -0.64951499
H     -1.87480708    -1.37318990    -1.93021102
H     -2.45001094    -0.05102396     2.00165969
      14
Molecule      12180 -1370.31564533   OC1C(NC1=N)C=O
O      0.10105812     0.95014087     0.57131273
C      0.04118602    -0.31315435     0.00259779
C     -1.35789658    -0.87278811    -0.51690530
N     -0.64059023    -1.24069213    -1.75231828
C      0.47594223    -0.46169268    -1.45617819
N      1.43616632     0.07659589    -2.07288800
C     -1.94216649    -2.03723351     0.24099683
O     -2.95168888    -1.98477324     0.89350570
H      0.33212376     1.57500098    -0.12631439
H      0.52414143    -1.03388195     0.67108911
H     -2.08877568    -0.06489933    -0.61864210
H     -1.06350054    -1.33488136    -2.66606384
H      1.41519748    -0.10916418    -3.07672132
H     -1.33456005    -2.96841313     0.16059608
      13
Molecule      12181 -1321.66420868   OC1C(NC1=O)C=O
O      0.21785954     1.37790496     0.27114222
C      0.07210149     0.01892490     0.03857921
C     -1.38136294    -0.63270199    -0.03379972
N     -1.01892058    -1.11658476    -1.35729388
C      0.23983656    -0.56142662    -1.40225054
O      1.09857526    -0.53219290    -2.23820579
C     -1.67496676    -1.68863580     0.99788874
O     -1.60084990    -2.87235082     0.78647958
H     -0.08715774     1.86567021    -0.50214163
H      0.70920229    -0.50704035     0.75528968
H     -2.16683218     0.13433831    -0.02199082
H     -1.42049313    -1.87193832    -1.89287399
H     -1.96034307    -1.28632231     1.99527687
      13
Molecule      12182 -1305.64075439   OC1C(OC1=N)C=O
O      0.44148362     0.82110915     0.49875348
C      0.18288005    -0.40507520    -0.11827028
C     -1.33074267    -0.71171336    -0.28757445
O     -1.14358255    -0.81892229    -1.73556591
C      0.18239262    -0.44162400    -1.64030103
N      1.04354017    -0.18698975    -2.50935111
C     -1.83527601    -2.00625508     0.30865995
O     -2.44292252    -2.06453696     1.34358139
H      1.32718829     1.09999419     0.23816218
H      0.75251598    -1.23280482     0.32843005
H     -1.96587865     0.13429410    -0.01849039
H      0.67882266    -0.27386338    -3.45914423
H     -1.57432516    -2.90901067    -0.28749844
      16
Molecule      12183 -1641.86409295   CC1CC(C#C)C1=O
C      0.08149398     1.63914376    -0.06028244
C      0.08836986     0.11806683    -0.00732539
C      0.67694570    -0.71421061    -1.18876821
C      1.42797329    -1.65143000    -0.17819098
C      2.79591392    -2.03845975    -0.42517243
C      3.94554271    -2.32703149    -0.62684981
C      1.12801238    -0.56024172     0.89912045
O      1.62024045    -0.28255353     1.94925372
H      1.06819033     2.02595763    -0.33406794
H     -0.64320309     2.00493844    -0.79421699
H     -0.18111134     2.05541795     0.91656749
H     -0.90634842    -0.26061822     0.26265718
H     -0.03548772    -1.20501334    -1.85179052
H      1.38497310    -0.13208401    -1.78212408
H      0.80957631    -2.52908996     0.05089842
H      4.95995547    -2.58826089    -0.80039304
      15
Molecule      12184 -1558.73916860   CC1CC(C#N)C1=O
C      0.16408321     1.62419546    -0.07300734
C      0.10037684     0.10466592    -0.00596821
C      0.65072500    -0.76153080    -1.18320268
C      1.36366301    -1.71753722    -0.16767025
C      2.72718791    -2.13286738    -0.41846021
N      3.82461206    -2.43447913    -0.62256900
C      1.10220953    -0.61041522     0.91144942
O      1.59436074    -0.36759562     1.96735711
H      1.16863016     1.96327666    -0.34422511
H     -0.53959886     2.01256790    -0.81527409
H     -0.08673412     2.06062253     0.89779628
H     -0.91127286    -0.22528996     0.26487753
H     -0.08303519    -1.23345364    -1.83566960
H      1.37590595    -0.21357832    -1.78774425
H      0.74317689    -2.59073415     0.06230540
      15
Molecule      12185 -1514.85492140   CC1NC(C#C)C1=O
C      0.17768824     1.60211979    -0.05515557
C      0.06450208     0.08875510     0.04490668
N      0.98492569    -0.69641163    -0.82543385
C      1.40083900    -1.61273657     0.27714354
C      2.81813944    -1.87289169     0.41919706
C      3.99195938    -2.08425971     0.56631641
C      0.71023799    -0.60674374     1.25339994
O      0.72346034    -0.43164767     2.42967094
H      1.22248651     1.91227037     0.02546647
H     -0.21312689     1.95619106    -1.01393407
H     -0.39587370     2.07605647     0.74728160
H     -0.99049370    -0.22174885    -0.02868488
H      0.53701181    -1.17025653    -1.60120591
H      0.83933432    -2.56072005     0.30469704
H      5.03069476    -2.26641085     0.69149319
      14
Molecule      12186 -1431.01338124   CC1NC(C#N)C1=O
C      0.24775917     1.58162244    -0.04830263
C      0.07172851     0.07453390     0.05261230
N      0.95963790    -0.74873840    -0.81922368
C      1.35035768    -1.66892446     0.27405092
C      2.77651403    -1.93614729     0.40658582
N      3.90659956    -2.14249743     0.53239907
C      0.68806956    -0.64519238     1.26112429
O      0.69969051    -0.49187440     2.43778701
H      1.30330915     1.85055834     0.03777873
H     -0.12409131     1.94692226    -1.01004832
H     -0.31216980     2.07861667     0.74948047
H     -0.99412636    -0.19392564    -0.02293804
H      0.50325300    -1.20338230    -1.60082088
H      0.80045829    -2.62107594     0.31081826
      14
Molecule      12187 -1450.86464330   CC1OC(C#C)C1=O
C      0.41160934     1.51055208    -0.08066896
C      0.03246201     0.04824702     0.07313372
O      0.77795002    -0.84342581    -0.79619173
C      1.32641133    -1.63867552     0.28548712
C      2.77187317    -1.66818244     0.34532008
C      3.97120342    -1.67728670     0.42189377
C      0.58887021    -0.70026887     1.28978844
O      0.51515878    -0.60535110     2.47174214
H      1.48590866     1.65140172     0.06400606
H      0.14582575     1.86242586    -1.08146670
H     -0.12808393     2.11363535     0.65584296
H     -1.05082315    -0.09383457    -0.04943164
H      0.91024194    -2.65607677     0.28523590
H      5.03155971    -1.69185223     0.48393514
      13
Molecule      12188 -1365.66078009   CC1OC(C#N)C1=O
C      0.41663007     1.49619406    -0.08019160
C      0.02631393     0.03892085     0.08249788
O      0.76455308    -0.86650907    -0.78944539
C      1.31738542    -1.64710616     0.28227310
C      2.77507836    -1.64375288     0.32688467
N      3.92926429    -1.62421000     0.38316018
C      0.58338157    -0.70952399     1.29866354
O      0.51028156    -0.62928480     2.47901422
H      1.49149255     1.63383628     0.06280558
H      0.15037208     1.84177419    -1.08276701
H     -0.12013538     2.10575192     0.65284415
H     -1.05632412    -0.10049188    -0.03957676
H      0.94197058    -2.67855720     0.29271486
      15
Molecule      12189 -1533.67330287   CN1CC(C#C)C1=O
C     -0.03330203     1.46169467     0.00979448
N     -0.01296159     0.02335059    -0.04510290
C     -1.08324921    -0.97104167    -0.09716264
C      0.02788038    -2.07542834    -0.10617734
C      0.08665733    -2.96101511    -1.24544649
C      0.13867702    -3.68412885    -2.20418498
C      1.02867184    -0.86330434    -0.08601972
O      2.22030274    -0.72287501    -0.08877320
H      1.00315724     1.80647685     0.02839738
H     -0.53313263     1.88958664    -0.86758450
H     -0.54327229     1.82218463     0.91139007
H     -1.73566152    -0.97661728     0.78290532
H     -1.68741185    -0.93285980    -1.00880175
H      0.07266336    -2.63309226     0.83411395
H      0.19384956    -4.32735328    -3.04723107
      14
Molecule      12190 -1450.26160670   CN1CC(C#N)C1=O
C     -0.03825161     1.44443936    -0.03705056
N     -0.00824527     0.00384138    -0.05658270
C     -1.07599198    -0.99550624    -0.08312416
C      0.03665879    -2.09270702    -0.04618253
C      0.10328258    -2.99824889    -1.17455507
N      0.15058000    -3.71046043    -2.08387827
C      1.03791213    -0.87520642    -0.05305120
O      2.22781081    -0.74233912    -0.03899138
H      0.99530634     1.79678986    -0.01833847
H     -0.53358475     1.84383350    -0.92947173
H     -0.55855314     1.82070794     0.85147406
H     -1.73006457    -0.98047798     0.79475416
H     -1.67791623    -0.98651738    -0.99669285
H      0.07749128    -2.64827395     0.89337502
      14
Molecule      12191 -1452.87581114   OC1CC(C#C)C1=O
O      0.24931349     1.41199179     0.24366476
C      0.11430310     0.03929747     0.06675350
C     -1.28794666    -0.66573561     0.06179249
C     -0.79473122    -1.62737760    -1.07762688
C     -1.68333068    -1.99376392    -2.15259970
C     -2.42120395    -2.27194826    -3.05968750
C      0.29368697    -0.54270389    -1.34118509
O      0.80235859    -0.10432935    -2.32885477
H      0.15887033     1.83346732    -0.61941475
H      0.77092407    -0.46911143     0.78391770
H     -1.60396582    -1.13494829     0.99263427
H     -2.06496781     0.00674899    -0.30614635
H     -0.31846115    -2.51226244    -0.63852420
H     -3.07087922    -2.52229852    -3.86147840
      18
Molecule      12192 -1734.95449516   CC1C(CN1C)C#N
C      0.02073064     1.56994485     0.08036605
C      0.03518760     0.06049755    -0.05972291
C      0.77698571    -0.58217045    -1.27600891
C      1.28535572    -1.63235823    -0.24766154
N      0.96188230    -0.67805661     0.82407866
C      0.46028466    -1.19647919     2.07835349
C     -0.00925901    -1.03620029    -2.40546197
N     -0.64637103    -1.39929841    -3.29964419
H      1.03515543     1.97314332     0.01058744
H     -0.59784448     2.02397830    -0.70083007
H     -0.39672869     1.86413003     1.04909753
H     -0.99113372    -0.34187265    -0.00569979
H      1.58871034     0.06286114    -1.62118941
H      0.64863959    -2.53127514    -0.24700666
H      2.33535257    -1.93200028    -0.31114385
H      1.24541717    -1.77013888     2.58157976
H      0.17975306    -0.36819010     2.73690242
H     -0.42084378    -1.85349183     1.95430610
      18
Molecule      12193 -1755.69744817   CC1C(O)CC1C#C
C     -0.15128856     1.51369813    -0.09271975
C     -0.01865445    -0.00353981    -0.03474237
C      1.14021489    -0.58326714    -0.89041238
O      1.52522931     0.23152650    -1.97083774
C      2.03696795    -0.63412930     0.37335826
C      0.73482403    -0.56000787     1.23418724
C      0.74856598     0.21805017     2.45404799
C      0.76450940     0.87580170     3.46137981
H      0.80151729     2.01672266     0.09204733
H     -0.50352737     1.82495002    -1.07970979
H     -0.86411249     1.86118757     0.66059109
H     -0.99365799    -0.46639508    -0.21045496
H      0.89394279    -1.59977865    -1.23127745
H      2.25829172    -0.19361777    -2.42667245
H      2.68812390    -1.49859111     0.52149169
H      2.62140178     0.28365635     0.46753249
H      0.37836990    -1.57227619     1.45223693
H      0.77971476     1.45192169     4.35295913
      17
Molecule      12194 -1674.10176441   CC1C(O)CC1C#N
C     -0.14545800     1.51539308    -0.03231959
C     -0.03646017    -0.00512529    -0.04594748
C      1.14335448    -0.56242112    -0.89072952
O      1.57989329     0.30378119    -1.90543247
C      1.99544321    -0.69629831     0.40016508
C      0.66573450    -0.63494372     1.21496675
C      0.65783189     0.10925551     2.46112527
N      0.65503326     0.71450052     3.44678644
H      0.80593420     1.99488546     0.21304057
H     -0.45235239     1.87725199    -1.01669606
H     -0.88502709     1.83838049     0.70597690
H     -1.01075486    -0.44574299    -0.27157116
H      0.89275505    -1.55415755    -1.29387013
H      2.28218327    -0.12897354    -2.40076557
H      2.61810465    -1.58316251     0.53186554
H      2.59748467     0.20080556     0.55722218
H      0.28047689    -1.64012219     1.40681137
      20
Molecule      12195 -1941.98681175   CC1CC(C#C)C1C
C     -0.05686927     1.58390928    -0.10554853
C      0.07210441     0.07252916     0.00788211
C      1.09171636    -0.66777835    -0.89687968
C      1.37643750    -1.64657431     0.28475020
C      2.72877535    -2.11652996     0.49964219
C      3.85904579    -2.48909905     0.67847620
C      0.75648062    -0.57498291     1.26012580
C      1.78078932     0.29076251     1.98482388
H      0.90887787     2.08270079     0.02266607
H     -0.44652386     1.86570221    -1.09021550
H     -0.74354664     1.98595732     0.64788996
H     -0.91638938    -0.38366496    -0.12094720
H      0.73269487    -1.10709629    -1.83037465
H      1.96776612    -0.05048727    -1.11379243
H      0.69854098    -2.50449171     0.21889802
H      4.85445049    -2.82426225     0.83310679
H      0.06071067    -0.99779131     1.99117293
H      2.51809915     0.72156059     1.30010109
H      1.29003664     1.11478092     2.51303602
H      2.33238333    -0.30329550     2.71949558
      18
Molecule      12196 -1757.68665319   CC1CC(C#C)C1O
C      0.86435231     1.43010706    -0.00912019
C      0.08210099     0.11973489     0.01100382
C      0.61641869    -0.97708244    -0.95533388
C      1.30009567    -1.71663753     0.24541164
C      2.72032277    -1.47211902     0.39373497
C      3.88651901    -1.22754923     0.57173918
C      0.42189241    -0.82690257     1.20918789
O      0.99948816    -0.31300241     2.37083510
H      1.94527308     1.25941711     0.02320313
H      0.64722692     1.99250467    -0.92318755
H      0.59682672     2.05431403     0.84884551
H     -0.98653587     0.33292297    -0.08770943
H     -0.17463526    -1.58569172    -1.39874031
H      1.28949472    -0.64137392    -1.74629748
H      1.10231380    -2.79041101     0.30938261
H      4.92476275    -1.04301783     0.69868646
H     -0.46236286    -1.38874382     1.52338801
H      1.92293369    -0.10711911     2.17524260
      19
Molecule      12197 -1860.60322618   CC1CC(C#N)C1C
C      0.04239629     1.58677157    -0.11683772
C      0.07957554     0.07198949     0.01090590
C      1.06009944    -0.73387941    -0.88255267
C      1.28227124    -1.71071445     0.31181900
C      2.61902677    -2.22803982     0.54554579
N      3.69075061    -2.61951117     0.73631917
C      0.71744214    -0.60188735     1.27513471
C      1.78295870     0.20916799     2.00414372
H      1.03519492     2.02868055     0.01178524
H     -0.32547639     1.88057763    -1.10603087
H     -0.62347718     2.03462499     0.62890212
H     -0.93272055    -0.32694108    -0.12051712
H      0.68036273    -1.16919057    -1.80877674
H      1.96866356    -0.16881958    -1.10560667
H      0.58662466    -2.55262481     0.25385916
H     -0.00550097    -0.98574482     2.00015534
H      2.55100546     0.59298304     1.32525167
H      1.33208471     1.06372035     2.51814905
H      2.29042869    -0.40641965     2.75287152
      17
Molecule      12198 -1675.44714471   CC1CC(C#N)C1O
C      0.07781494     1.58854913    -0.02651148
C      0.09558671     0.07133835     0.04455137
C      1.04488236    -0.72366949    -0.89610554
C      1.29009251    -1.72715594     0.27268981
C      2.62753490    -2.22862068     0.51864873
N      3.69909795    -2.58799406     0.76643358
C      0.77792896    -0.61435872     1.26250096
O      1.81176969     0.20340402     1.74614982
H      1.07844316     1.99477402     0.13648969
H     -0.27775858     1.92170964    -1.00733430
H     -0.58669813     2.01405473     0.73260200
H     -0.92079887    -0.32772749    -0.04687781
H      0.63285722    -1.13928452    -1.81689714
H      1.95033960    -0.15910409    -1.12604083
H      0.58457392    -2.56171734     0.23337807
H      0.12737993    -0.96892728     2.07253334
H      2.41758751    -0.33562820     2.26819300
      18
Molecule      12199 -1734.26172471   CC1CC(C#N)N1C
C      0.14010059     1.55784805     0.04134418
C      0.04616846     0.04726717    -0.06339849
C      0.69529506    -0.67964506    -1.26909446
C      1.19462342    -1.71474387    -0.22232612
C      2.56738162    -2.21195031    -0.31543295
N      3.65042940    -2.60685321    -0.39848981
N      0.94793661    -0.71691654     0.83154805
C      0.46492109    -1.17706492     2.11570821
H      1.17581860     1.88689874    -0.08232167
H     -0.47702012     2.03750402    -0.72605651
H     -0.21405894     1.90597959     1.01763077
H     -1.00313154    -0.27702472     0.05344380
H      0.03922477    -1.05887601    -2.05135008
H      1.51623937    -0.11201453    -1.70952610
H      0.51511686    -2.58219973    -0.16792599
H      1.23697347    -1.77732115     2.60744069
H      0.25281937    -0.31610335     2.75702553
H     -0.45467495    -1.78719435     2.04001648
      18
Molecule      12200 -1735.33727594   CC1NC(C#N)C1C
C      0.07645106     1.56229801    -0.14423833
C      0.09142029     0.05503578     0.03287689
N      1.08947034    -0.67148716    -0.79281223
C      1.32395158    -1.64058956     0.29459761
C      2.71203299    -2.07300214     0.46468539
N      3.80297995    -2.42277678     0.61844172
C      0.72632963    -0.60030257     1.30371666
C      1.75016794     0.23000291     2.06508746
H      1.07108436     1.98935190     0.00249252
H     -0.25476562     1.82088098    -1.15585912
H     -0.61777185     2.03061621     0.56201006
H     -0.92882981    -0.33758216    -0.10280570
H      0.75863940    -1.06798477    -1.66629980
H      0.69473046    -2.54118921     0.24627344
H      0.00177357    -1.03694885     1.99369913
H      2.51343879     0.64059967     1.39875684
H      1.26320331     1.06192295     2.58345808
H      2.25966496    -0.38153839     2.81589798
      17
Molecule      12201 -1614.26748152   CC1NC(C#N)C1N
C      0.08934669     1.56526823    -0.11428610
C      0.09983987     0.05731751     0.04580951
N      1.07457744    -0.67591831    -0.80310995
C      1.32501101    -1.65858696     0.26739109
C      2.71435515    -2.07401449     0.43384939
N      3.81376578    -2.38210651     0.61662672
C      0.76011698    -0.59429241     1.30163530
N      1.69517770     0.25295502     1.99378466
H      1.08530975     1.98981485     0.02737836
H     -0.25684080     1.83547869    -1.11770929
H     -0.58702198     2.02405406     0.61341347
H     -0.92491077    -0.33187887    -0.06101448
H      0.72629957    -1.05881130    -1.67574806
H      0.68781452    -2.55399641     0.23392682
H      0.06477169    -1.02015640     2.02656680
H      2.14922315    -0.25416955     2.74680988
H      2.43115241     0.56853195     1.36894497
      16
Molecule      12202 -1549.00837927   CC1NC(C#N)C1O
C      0.12423925     1.57526366    -0.03832316
C      0.10316693     0.06287845     0.06094290
N      1.09373060    -0.65359162    -0.78468843
C      1.32736383    -1.65947168     0.27091140
C      2.72033412    -2.06548099     0.44357463
N      3.82632309    -2.36569516     0.59328815
C      0.73618165    -0.63429132     1.30889603
O      1.66846530     0.10036335     2.04102074
H      1.11956169     1.97201554     0.17570420
H     -0.15903802     1.89576344    -1.04615569
H     -0.58324671     2.01754812     0.67020438
H     -0.92338016    -0.31033498    -0.07873506
H      0.76824951    -1.01516662    -1.67469655
H      0.69900581    -2.55898050     0.20704349
H      0.03757900    -1.05642721     2.03160040
H      2.37548477     0.38874602     1.45148340
      18
Molecule      12203 -1754.16507005   CC1OC(C#C)C1C
C      0.34022493     1.50364406    -0.25698918
C      0.06578978     0.04640648     0.05710136
O      0.80384095    -0.84674719    -0.81566754
C      1.35341871    -1.58644640     0.29961158
C      2.80469313    -1.67301983     0.27582336
C      4.00427675    -1.75514317     0.26830907
C      0.67956899    -0.61619022     1.32391060
C      1.58358520     0.20566523     2.22950530
H      1.40536833     1.73688159    -0.18582615
H      0.01293375     1.72510822    -1.27773623
H     -0.21256026     2.15859333     0.42530899
H     -1.01216818    -0.14999727    -0.03090385
H      0.93411518    -2.60143259     0.33430781
H      5.06372267    -1.82906967     0.25283619
H     -0.07285663    -1.13166195     1.92572864
H      2.39065654     0.68956346     1.67452867
H      1.00955142     0.97971482     2.74938386
H      2.04672696    -0.43332072     2.98782363
      16
Molecule      12204 -1569.52229132   CC1OC(C#C)C1O
C      0.60272105     1.42146395    -0.14572050
C      0.02796323     0.03967732     0.09436809
O      0.59400173    -0.97024369    -0.78965755
C      1.25042613    -1.65906884     0.29573777
C      2.70011559    -1.52473704     0.28063264
C      3.89178917    -1.36114775     0.32747654
C      0.53610060    -0.73826401     1.34266700
O      1.30239638    -0.08974852     2.30739043
H      1.69220763     1.42317052    -0.05290295
H      0.34703306     1.76159983    -1.15351591
H      0.19164712     2.13327732     0.57706696
H     -1.06410970     0.05506621    -0.00703350
H      0.96620420    -2.71725451     0.32810173
H      4.94861387    -1.25040665     0.33756171
H     -0.26688068    -1.25975642     1.86779046
H      2.18881633     0.04760761     1.94802897
      17
Molecule      12205 -1671.03324310   CC1OC(C#N)C1C
C      0.45172485     1.44012073    -0.29352664
C      0.03324403     0.03566474     0.09268909
O      0.62771736    -0.96873254    -0.78129228
C      1.31379326    -1.60365390     0.30694776
C      2.77406915    -1.53248977     0.16896884
N      3.92484122    -1.47194082     0.07842501
C      0.66392772    -0.63938944     1.34674406
C      1.55680996     0.15793233     2.28345641
H      1.53867689     1.55411248    -0.28997132
H      0.09072367     1.66421608    -1.30186782
H      0.01731960     2.17421166     0.39354380
H     -1.05981125    -0.05018013     0.06274462
H      1.03028843    -2.65790683     0.41017470
H     -0.09212370    -1.17579619     1.92473574
H      2.36564131     0.66563510     1.75276018
H      0.97154051     0.91159324     2.81978695
H      2.01451307    -0.49927743     3.02945981
      16
Molecule      12206 -1550.33054172   CC1OC(C#N)C1N
C      0.51618805     1.40383392    -0.25961938
C      0.01674387     0.02306651     0.11731207
O      0.53622864    -1.01751775    -0.76442785
C      1.30510761    -1.62504694     0.27945901
C      2.74948079    -1.43703031     0.11656824
N      3.88748796    -1.24381406     0.04446972
C      0.65123975    -0.66981365     1.35603545
N      1.42068516     0.13212432     2.26038530
H      1.60861664     1.44329323    -0.29985298
H      0.13383375     1.67652328    -1.24754920
H      0.16623806     2.14330705     0.46665671
H     -1.07906868     0.00156287     0.11099400
H      1.08940555    -2.69441032     0.38460065
H     -0.09437983    -1.22401917     1.92911617
H      1.70025405    -0.39517452     3.07955582
H      2.26618870     0.49184943     1.82905329
      15
Molecule      12207 -1484.18100353   CC1OC(C#N)C1O
C      0.39013398     1.50443547    -0.10962174
C      0.07512348     0.03813023     0.08015568
O      0.83783514    -0.82018180    -0.82138537
C      1.33255764    -1.62127167     0.25815026
C      2.79214566    -1.69312076     0.32860354
N      3.94034151    -1.76672500     0.43670212
C      0.65547406    -0.69049634     1.31836912
O      1.50163676     0.13123034     2.06569632
H      1.44672996     1.70372969     0.07411616
H      0.14268815     1.79774462    -1.13416654
H     -0.20606741     2.11349305     0.57704515
H     -0.99736451    -0.15309934    -0.05036710
H      0.92786092    -2.64157781     0.23031083
H     -0.08022912    -1.20868339     1.94487547
H      2.01311242    -0.40864919     2.67838770
      16
Molecule      12208 -1552.33982704   NC1C(O)CC1C#N
N      0.40520663     1.09329369    -0.65911162
C      0.06927535    -0.16840296    -0.06571955
C      0.15018204    -0.40212555     1.48102150
O      0.00486821     0.85712425     2.10359431
C     -1.17277977    -1.20458781     1.39238393
C     -1.45427635    -0.56124325    -0.00647247
C     -2.36374017     0.57191998     0.04072258
N     -3.09750758     1.46488776     0.08189012
H      0.08815497     1.84765328    -0.05665797
H      1.41057571     1.18917390    -0.75670812
H      0.60195567    -0.96943878    -0.58583830
H      1.02960350    -0.93829389     1.86228210
H     -0.28334490     0.72475199     3.01216980
H     -1.00468966    -2.28048442     1.30469771
H     -1.91179498    -1.01619184     2.17318774
H     -1.78728679    -1.24343614    -0.79177875
      16
Molecule      12209 -1571.83968379   OC1CC(C#C)C1O
O      0.01063230     1.36733321    -0.21419787
C      0.05110836    -0.04393893    -0.05471606
C      0.25529333    -0.51796901     1.40262978
C     -1.30315365    -0.57221423     1.58443558
C     -1.85264626     0.64367204     2.15006042
C     -2.27713244     1.68270857     2.58751024
C     -1.38932421    -0.63017149    -0.00374868
O     -2.37786593     0.06008563    -0.68573774
H     -0.31853317     1.75898944     0.60553826
H      0.72739348    -0.42077613    -0.82490607
H      0.69876174    -1.51523467     1.45105534
H      0.80664199     0.15394192     2.06285497
H     -1.69716794    -1.44891897     2.10451052
H     -2.67809476     2.57859048     2.99345325
H     -1.41490399    -1.67967269    -0.31298645
H     -2.05528681     0.96975221    -0.76388375
      15
Molecule      12210 -1489.32469865   OC1CC(C#N)C1O
O      0.05766877     1.33338235    -0.29021815
C      0.06471894    -0.06789672    -0.06800800
C      0.25249268    -0.49505390     1.40646892
C     -1.30552452    -0.54091658     1.57966870
C     -1.84045100     0.70089544     2.10746719
N     -2.22208881     1.72411567     2.49128471
C     -1.39158851    -0.61943703    -0.00840041
O     -2.36218016     0.08852260    -0.69065456
H     -0.17098844     1.79290214     0.52687681
H      0.73307407    -0.49733823    -0.81673811
H      0.68622585    -1.49322831     1.49316085
H      0.80415512     0.19118353     2.05153377
H     -1.71973652    -1.38910089     2.12747621
H     -1.44650693    -1.67347074    -0.29635068
H     -2.00794720     0.98306269    -0.80843428
      16
Molecule      12211 -1572.84369894   CC1CN(C=N)C1=O
C     -0.09674313     1.59905764    -0.01033628
C      0.01769772     0.08025219    -0.02306007
C      0.83348836    -0.58762295    -1.16952696
N      1.75014053    -1.11846403    -0.14729242
C      2.87687092    -1.90751479    -0.29654297
N      3.58475955    -2.29243383     0.68356009
C      1.07062620    -0.52467059     0.93268886
O      1.27242704    -0.50501304     2.10964258
H      0.87728246     2.07075681    -0.17652100
H     -0.78349396     1.95063730    -0.78647096
H     -0.47230669     1.94024648     0.95846254
H     -0.96077282    -0.38705910     0.12164284
H      0.30830114    -1.36222954    -1.73601113
H      1.30994642     0.11648828    -1.85930947
H      3.05778647    -2.14208707    -1.35418540
H      4.36136073    -2.86073953     0.34948650
      16
Molecule      12212 -1573.75233265   CC1CN(C=O)C1=N
C     -0.58483881     1.38776193     0.13368488
C      0.01084249    -0.00335677    -0.03842640
C      0.99439679    -0.23281669    -1.23512172
N      2.03129469    -0.57276066    -0.24344899
C      3.34523860    -0.93298434    -0.33441541
O      4.05348458    -1.15750795     0.62271561
C      1.18676813    -0.35465408     0.87416907
N      1.33772960    -0.40569283     2.12080256
H      0.18975326     2.15921437     0.07581143
H     -1.33338805     1.59368667    -0.63779975
H     -1.06643088     1.47101188     1.11163640
H     -0.77117604    -0.76678766     0.00242229
H      0.74095584    -1.05564248    -1.90861433
H      1.22481110     0.66548110    -1.81570181
H      3.69378134    -0.99896373    -1.38393928
H      2.29430690    -0.67329124     2.35854743
      15
Molecule      12213 -1520.08333029   CC1CN(C=O)C1=O
C     -0.12253420     1.58775370     0.00747665
C     -0.00565897     0.06899782    -0.02373632
C      0.79481894    -0.58623662    -1.19015660
N      1.72423260    -1.13684688    -0.18283207
C      2.85109124    -1.92577394    -0.32785357
O      3.54729227    -2.31409516     0.57238440
C      1.05284439    -0.54626467     0.91570383
O      1.27310308    -0.54219852     2.08719319
H      0.84916186     2.06381482    -0.15877350
H     -0.81416800     1.94422308    -0.76171043
H     -0.49476525     1.91691129     0.98155384
H     -0.98191170    -0.40107652     0.12712829
H      0.26172588    -1.35131071    -1.75990324
H      1.26816358     0.12544709    -1.87254307
H      3.03584517    -2.16134894    -1.39607816
      14
Molecule      12214 -1426.89817415   CC1OC(C=O)C1=O
C     -0.76671506     1.24761553    -0.38886983
C     -0.09642769    -0.07509321    -0.06862834
O      1.08345599    -0.34825682    -0.87384484
C      1.96759169    -0.48360780     0.24825649
C      3.11795656     0.50488726     0.23485844
O      4.04276888     0.45690639     0.99951112
C      0.77762769    -0.14575993     1.19215340
O      0.62513820     0.00773031     2.35986178
H     -0.06370104     2.08001805    -0.29475199
H     -1.15243252     1.23291782    -1.41204392
H     -1.60286236     1.41440281     0.29665200
H     -0.81175960    -0.90691771    -0.12792454
H      2.35030769    -1.50218192     0.39197292
H      3.00685621     1.29326765    -0.54194456
      15
Molecule      12215 -1510.10404721   CN1CC(C=O)C1=O
C     -0.19312770     1.36741087    -0.01074963
N     -0.02590035    -0.06215104     0.03853793
C     -0.98313342    -1.16377894     0.19975096
C      0.21354901    -2.14074614     0.11077898
C      0.27312830    -3.04370072    -1.09207959
O     -0.55759376    -3.07103060    -1.96517507
C      1.09269943    -0.84017864    -0.03346161
O      2.26224132    -0.59759498    -0.15763569
H      0.79383347     1.81338458    -0.15268704
H     -0.84014170     1.66309531    -0.84485299
H     -0.62566362     1.75279805     0.92046773
H     -1.50765621    -1.15671045     1.16086460
H     -1.69483348    -1.26215421    -0.62395189
H      0.45896488    -2.69467025     1.02092465
H      1.17891456    -3.68514231    -1.13623609
      14
Molecule      12216 -1396.34097304   NC1CN(C=O)C1=O
N      0.01886102     1.51289809     0.21839277
C     -0.00671951     0.08569530     0.00073068
C     -1.40982459    -0.58597974    -0.10474207
N     -0.99026955    -1.16193546    -1.39812876
C     -1.65402840    -2.01058149    -2.26582788
O     -1.21932923    -2.40544907    -3.31521791
C      0.26757184    -0.50840013    -1.41255087
O      1.13232249    -0.43903306    -2.23077414
H      0.97770601     1.83612665     0.29830676
H     -0.38610957     2.00576408    -0.57291210
H      0.62247037    -0.40144218     0.75117416
H     -1.64525309    -1.32835620     0.66109599
H     -2.22866851     0.13328742    -0.19384850
H     -2.65094961    -2.28960780    -1.86773019
      14
Molecule      12217 -1382.96247116   OC1CN(C=N)C1=O
O     -0.02022398     1.44174274     0.17927794
C      0.01539864     0.04481705     0.05670415
C     -1.38442783    -0.60568560    -0.08691403
N     -0.95188602    -1.13010661    -1.39688015
C     -1.64394050    -1.90837708    -2.31079423
N     -1.14189410    -2.27214072    -3.41700479
C      0.29862508    -0.49813494    -1.36724212
O      1.19209736    -0.38866308    -2.15384313
H      0.80304929     1.78615853    -0.18613932
H      0.64070466    -0.42969999     0.82542765
H     -1.63134270    -1.38015595     0.64366507
H     -2.18617591     0.13417454    -0.15282432
H     -2.64915912    -2.15323776    -1.94390067
H     -1.81296237    -2.83476262    -3.93739152
      14
Molecule      12218 -1384.68812220   OC1CN(C=O)C1=N
O      0.39619613     1.17737606     0.49674330
C      0.02370722    -0.10733400     0.07593924
C     -1.50746242    -0.25520795    -0.17843963
N     -1.17941586    -0.59366894    -1.57987743
C     -1.92765107    -0.87631966    -2.68962817
O     -1.45418034    -1.06778830    -3.78747400
C      0.20929446    -0.39903776    -1.41547856
N      1.21828163    -0.39201835    -2.16477530
H      1.27697572     1.34934887     0.14324439
H      0.43292186    -0.89288695     0.72497249
H     -2.01220357    -1.05535959     0.36708174
H     -2.04315419     0.69033053    -0.06920753
H     -3.01238728    -0.91390533    -2.47191002
H      0.96044041    -0.58770146    -3.13341182
      13
Molecule      12219 -1329.80802657   OC1CN(C=O)C1=O
O     -0.00675358     1.44279457     0.17066354
C      0.02422018     0.04646234     0.06085464
C     -1.38442552    -0.59148661    -0.05887993
N     -0.97217075    -1.14131667    -1.36986897
C     -1.65668967    -1.93554334    -2.27570459
O     -1.22036998    -2.30906989    -3.33131009
C      0.29346616    -0.51752264    -1.35899393
O      1.17577063    -0.43853191    -2.15763218
H      0.85046761     1.78117621    -0.11284896
H      0.65368208    -0.42700621     0.82685348
H     -1.63086574    -1.35226404     0.68442576
H     -2.17718345     0.15630278    -0.12928053
H     -2.66792419    -2.18978582    -1.89899293
      18
Molecule      12220 -1729.63007732   CC1C(O)CC1C=O
C     -0.66961281     1.28175884    -0.09266317
C     -0.01679391    -0.09172782    -0.05267013
C      1.28047257    -0.35445056    -0.86269907
O      2.01197932     0.85394517    -0.98089119
C      1.77687483    -1.25591151     0.29917259
C      0.71584338    -0.60675209     1.24500171
C      1.28348302     0.48544451     2.11575013
O      0.98960192     0.64820922     3.27436991
H      0.05721403     2.07829094     0.07867642
H     -1.13239787     1.45999666    -1.06893823
H     -1.45238170     1.35798441     0.66911131
H     -0.74811464    -0.85826364    -0.32919978
H      1.15752892    -0.83078409    -1.84435112
H      2.89229736     0.64028924    -1.30655450
H      1.56849899    -2.31513116     0.13050630
H      2.82913724    -1.14190229     0.57649770
H      0.13608484    -1.28020986     1.87893063
H      2.01567864     1.15010419     1.60811622
      17
Molecule      12221 -1624.04219652   CC1C(O)CN1C=O
C     -0.32071355     1.46289294     0.03134550
C      0.00455315    -0.02303507    -0.02425134
C      0.80828631    -0.52745354    -1.26768235
O      1.06348248     0.50212581    -2.18803965
C      1.97067823    -0.91594081    -0.30251093
N      1.14044930    -0.45744707     0.80986783
C      1.24691355    -0.75876579     2.12278858
O      2.19739699    -1.32444036     2.62522169
H      0.56502668     2.06624444    -0.17567721
H     -1.08504534     1.70978074    -0.71134978
H     -0.70592417     1.72893127     1.02047903
H     -0.89970807    -0.61546183     0.16147805
H      0.34333252    -1.39371170    -1.75271439
H      1.57941138     0.14123606    -2.91556004
H      2.23019004    -1.97785693    -0.24691877
H      2.88117026    -0.32484412    -0.44860418
H      0.36107162    -0.42130611     2.70008800
      20
Molecule      12222 -1914.60041599   CC1CC(C=O)C1C
C     -0.25658413     1.35322413    -1.13775444
C      0.12101709    -0.07180568    -0.74417831
C      1.46896377    -0.57656434    -1.33735205
C      2.14435771    -0.50020124     0.06681186
C      3.09404996     0.65474877     0.23650444
O      4.10444709     0.61996106     0.89294185
C      0.71080373    -0.28458630     0.69141654
C      0.50641229     0.75720548     1.78474344
H      0.56806856     2.05847389    -0.98708415
H     -0.52755126     1.39337086    -2.19841852
H     -1.11326012     1.71661708    -0.56061933
H     -0.72904494    -0.72773113    -0.95567817
H      1.42959580    -1.59790951    -1.72131192
H      1.91181674     0.06115153    -2.10922586
H      2.65603884    -1.39972607     0.41482095
H      2.80418560     1.58819560    -0.30277381
H      0.37637875    -1.25491703     1.07158350
H      0.78740156     1.76523900     1.46585169
H     -0.54339149     0.79055047     2.09572797
H      1.10650809     0.51216872     2.66744374
      18
Molecule      12223 -1733.53757878   CC1CC(C=O)C1O
C      0.95357721     1.39458247     0.19491219
C      0.13414301     0.11658895     0.04702920
C      0.67048654    -0.89873449    -1.00492031
C      1.21261053    -1.81561048     0.15799185
C      2.70337267    -1.72598904     0.27715418
O      3.31100981    -0.96752402     1.00291485
C      0.36889075    -0.96313748     1.15974180
O      0.91933732    -0.60102279     2.39007817
H      2.02233972     1.18713699     0.30147684
H      0.82274014     2.03799363    -0.68162667
H      0.63525323     1.95387468     1.07964715
H     -0.92033888     0.37594923    -0.08632810
H     -0.10975319    -1.39834213    -1.58192211
H      1.42213109    -0.51397232    -1.69964462
H      0.94223586    -2.87246860     0.06431774
H      3.26467473    -2.40987887    -0.39775561
H     -0.56928447    -1.48289572     1.37947406
H      1.85496407    -0.40678418     2.23465788
      19
Molecule      12224 -1792.46762053   CC1CC(C=O)N1C
C     -0.02803592     1.52594766    -0.14574675
C      0.02195491     0.00923239    -0.10119572
C      0.85965811    -0.76030743    -1.15368162
C      1.34832400    -1.63744107     0.03918389
C      2.83280152    -1.91682613     0.09313051
O      3.34050116    -2.98401476    -0.13669467
N      0.88162374    -0.58062874     0.94964093
C      0.29284611    -0.96132669     2.21584885
H      0.98282775     1.94171902    -0.19484552
H     -0.59266560     1.86842880    -1.01977742
H     -0.51912066     1.93020280     0.74619933
H     -1.00299942    -0.39985179    -0.05945248
H      0.33094479    -1.27892802    -1.95236334
H      1.65928111    -0.14734787    -1.57843652
H      0.79379248    -2.58578853     0.10872851
H      3.43636063    -1.01405661     0.34541429
H      1.04577592    -1.44367468     2.84798996
H     -0.06102972    -0.06904635     2.74248229
H     -0.55965595    -1.65732369     2.10622751
      19
Molecule      12225 -1810.94212680   CC1CN(C=O)C1C
C     -0.53720439     1.43954352    -0.06187438
C      0.08560644     0.05144169    -0.02325419
C      1.40902488    -0.13885747    -0.82489888
N      2.07018278    -0.52066622     0.42158404
C      3.24922085    -1.15636839     0.59590043
O      4.06250816    -1.35660054    -0.28447611
C      0.87152868    -0.38968857     1.26800302
C      0.99881117     0.58379514     2.43260742
H      0.19296050     2.22263232     0.16460097
H     -0.93929733     1.64448459    -1.05971131
H     -1.36266580     1.53069459     0.65167675
H     -0.66524325    -0.69415202    -0.29509451
H      1.40922872    -0.93373960    -1.57742172
H      1.81671644     0.77166698    -1.27833235
H      3.40014082    -1.47260934     1.64941527
H      0.52634902    -1.36103002     1.64541325
H      1.37404736     1.55695362     2.10557884
H      0.02854190     0.72863005     2.91919879
H      1.69166505     0.19227980     3.18411281
      17
Molecule      12226 -1607.58701571   CC1NC(C=O)C1O
C      0.60652091     1.48916718     0.19194383
C      0.04253294     0.08008329     0.12421929
N      0.61787266    -0.73491148    -1.00158010
C      1.33444456    -1.62218086    -0.03700128
C      2.81217194    -1.33670711    -0.20852177
O      3.53736628    -0.84298040     0.62540787
C      0.60518413    -0.95013391     1.16147732
O      1.32288817    -0.52220644     2.27688110
H      1.70005627     1.48117792     0.20123083
H      0.28089701     2.07295671    -0.67441582
H      0.26427048     1.99030162     1.10260919
H     -1.05237229     0.11559114     0.10282977
H     -0.09040596    -1.23099658    -1.52979469
H      1.17157577    -2.69988433    -0.16729461
H      3.19225734    -1.56976851    -1.22649833
H     -0.20286916    -1.59519324     1.52245759
H      2.24115743    -0.38770177     1.99961990
      18
Molecule      12227 -1728.45161454   CC1OC(C=O)C1C
C      0.53138456     1.37588698    -0.35650355
C      0.04918067     0.00812240     0.08917558
O      0.56016127    -1.04553630    -0.77027885
C      1.31728405    -1.63340975     0.28407832
C      2.81834028    -1.52434488     0.10853885
O      3.37328532    -0.81362306    -0.68773984
C      0.69939997    -0.65619974     1.33982874
C      1.59792698     0.15621480     2.26196430
H      1.61892836     1.39384534    -0.45735696
H      0.09925941     1.61345766    -1.33342113
H      0.21755574     2.15119082     0.35102850
H     -1.04774599    -0.01754137     0.10685176
H      1.06887514    -2.69374987     0.44110170
H      3.39455424    -2.16325849     0.82006035
H     -0.05458253    -1.17895911     1.93322697
H      2.39216039     0.67544667     1.71933406
H      1.01083865     0.90929319     2.79783510
H      2.06884813    -0.48492491     3.01469326
      16
Molecule      12228 -1545.13790086   CC1OC(C=O)C1O
C      0.14048079     1.59100799     0.21024664
C     -0.04947321     0.09152817     0.18279888
O      0.63217685    -0.54019755    -0.94430254
C      1.38021208    -1.40017448    -0.07504428
C      2.87002706    -1.22432093    -0.23701724
O      3.65683497    -1.42761387     0.65840334
C      0.75097456    -0.77000987     1.19901216
O      1.60479736    -0.03620892     2.02976935
H      1.19672707     1.84830989     0.30801915
H     -0.25292498     2.02883598    -0.71209231
H     -0.39845092     2.02601156     1.05788093
H     -1.11445792    -0.17037943     0.15867321
H      1.13765318    -2.46414801    -0.22264231
H      3.19198660    -0.87801206    -1.24221145
H      0.13290714    -1.46927839     1.77556829
H      2.43196823    -0.53101553     2.11198481
      16
Molecule      12229 -1550.61668604   OC1CC(C=O)C1O
O     -0.42180920     1.02384583     1.25626437
C     -0.04630661     0.08271599     0.27166262
C      0.46490010    -1.26849225     0.82588584
C     -0.96042178    -1.88479737     0.68867219
C     -1.78100460    -1.83620067     1.94131632
O     -1.66480053    -0.98732807     2.80179931
C     -1.29859855    -0.65815267    -0.28873014
O     -2.50517650     0.01431383    -0.16439076
H     -0.71908572     0.52676948     2.03942049
H      0.58167411     0.61087092    -0.44906272
H      1.17737531    -1.75300097     0.15488743
H      0.88386130    -1.23543329     1.83391125
H     -1.03741680    -2.87166290     0.22833904
H     -2.55701511    -2.62053962     2.04877112
H     -1.17123412    -0.99438328    -1.32213917
H     -2.32630209     0.73811404     0.45819789
      18
Molecule      12230 -1677.40058168   CN=C1NC(C)C1O
C      0.06892756     1.35295564    -0.08792712
N      0.16073532    -0.09903497    -0.08104373
C      0.65658461    -0.66237759     0.93469423
N      1.18334000    -0.28783149     2.16380164
C      1.01467764    -1.63925780     2.75761166
C     -0.14161249    -1.79042161     3.73142302
C      0.73056751    -2.14122899     1.29225413
O     -0.44636557    -2.86986281     1.07307255
H      1.01382496     1.80493441    -0.41812235
H     -0.70635040     1.66569443    -0.79290524
H     -0.17784271     1.78346928     0.89612812
H      1.03771713     0.59298266     2.63828583
H      1.94595179    -2.01489179     3.19410637
H     -1.08210996    -1.46670424     3.27837637
H     -0.25467388    -2.83848117     4.02415929
H      0.03537042    -1.20225130     4.63839558
H      1.59577018    -2.65848156     0.85953494
H     -0.95506837    -2.36754134     0.42411891
      19
Molecule      12231 -1803.42079831   CN=C1OC(C)C1C
C      0.20381407     1.41778963    -0.08155846
N      0.40684301    -0.02068555     0.02209150
C      0.56289619    -0.69200605    -1.02153672
O      0.58755081    -0.30196027    -2.35172095
C      0.87014427    -1.67413916    -2.79327944
C      2.17041143    -1.75770569    -3.56264163
C      0.80455719    -2.15863563    -1.31370405
C      2.00978037    -2.81395533    -0.65050466
H      0.94644391     1.92977041     0.54026856
H      0.27080297     1.80818719    -1.10391025
H     -0.78136223     1.67271262     0.32548376
H      0.03518645    -2.03079567    -3.40522812
H      3.00866896    -1.37063025    -2.97769674
H      2.38534517    -2.79605770    -3.83616693
H      2.09855915    -1.17173928    -4.48376253
H     -0.09330725    -2.75550043    -1.12587369
H      2.92637485    -2.23975539    -0.80871794
H      1.84312503    -2.87655353     0.42833528
H      2.16827933    -3.82828042    -1.03042797
      18
Molecule      12232 -1680.79603542   CN=C1OC(C)C1N
C     -0.21066385     1.37533329    -0.05745957
N     -0.23300146    -0.07740804    -0.16601074
C      0.54985454    -0.64158193    -0.96227807
O      1.51062327    -0.11812000    -1.81356143
C      2.01431450    -1.45707485    -2.15135727
C      3.43397584    -1.67152167    -1.67716628
C      0.86097800    -2.09133695    -1.31665022
N      1.19542907    -3.06376870    -0.29959459
H      0.63103251     1.84822376    -0.57715707
H     -1.14297207     1.78364774    -0.46471545
H     -0.17680047     1.65410157     1.00109179
H      1.92951231    -1.61186834    -3.23124670
H      3.53302362    -1.46276492    -0.60786862
H      3.73170410    -2.70944161    -1.85202926
H      4.12014101    -1.01316924    -2.21757467
H      0.09077992    -2.51723041    -1.96555904
H      1.63425753    -2.61048703     0.49585376
H      0.34846922    -3.49420390     0.05559895
      17
Molecule      12233 -1615.65615997   CN=C1OC(C)C1O
C      0.01733843     1.38945869     0.17530262
N     -0.03933630    -0.06104835     0.30317967
C     -1.10934803    -0.65784018     0.04895447
O     -2.34080829    -0.20395515    -0.37297623
C     -2.80696176    -1.58501147    -0.62399495
C     -3.06035735    -1.84299686    -2.08956644
C     -1.47884714    -2.12319809    -0.01730154
O     -0.67954090    -2.93185997    -0.84118854
H      0.91224947     1.66211832    -0.39328617
H     -0.86222742     1.82606105    -0.31191529
H      0.12184527     1.83623020     1.17054271
H     -3.69250165    -1.77561843    -0.01161097
H     -2.15156372    -1.68772914    -2.67467001
H     -3.38383448    -2.87851640    -2.23379024
H     -3.84587614    -1.17878332    -2.46085899
H     -1.61935352    -2.58461879     0.96861121
H      0.19686791    -2.53024609    -0.86027902
      18
Molecule      12234 -1735.38057409   CC1C(CO)CC1=O
C     -0.54451758     1.41762630     0.12429299
C      0.02687719     0.00901177     0.02152091
C      0.62821146    -0.58055370    -1.30560190
C      1.08799577     0.45632406    -2.31589489
O      1.79565516    -0.23148703    -3.33644291
C      1.81211609    -1.19308619    -0.49376062
C      1.38379436    -0.29998614     0.68015601
O      1.92719438     0.10595683     1.66702105
H      0.14626858     2.16789318    -0.27141673
H     -1.49216163     1.50774840    -0.41590649
H     -0.72868468     1.66545216     1.17384541
H     -0.69819046    -0.71279196     0.42105281
H     -0.00787036    -1.30991074    -1.81097857
H      0.21917597     0.99592824    -2.72438459
H      1.73335958     1.20228030    -1.82207991
H      2.12335056     0.41696675    -3.96650079
H      1.68286648    -2.25523171    -0.26328670
H      2.81872059    -1.04194127    -0.89000668
      17
Molecule      12235 -1631.04582970   CC1C(CO)NC1=O
C     -0.13563716     1.60875148     0.17316734
C     -0.00163718     0.10098768     0.00076574
C      0.71301138    -0.50781556    -1.25585955
C      1.34361347     0.43002393    -2.26832813
O      2.11540112    -0.38220635    -3.14263687
N      1.66455953    -1.12268590    -0.32639859
C      1.12117188    -0.59541317     0.81822844
O      1.42472672    -0.66013203     1.97977465
H      0.81497188     2.12800074     0.02122874
H     -0.87168246     2.02946284    -0.51927628
H     -0.46776079     1.82837960     1.19202171
H     -0.96534225    -0.38545805     0.17921510
H      0.10817322    -1.24625203    -1.79508168
H      0.55201677     0.97139327    -2.81063118
H      1.97378083     1.17002016    -1.75484943
H      2.57488301     0.19060013    -3.76346937
H      2.47129716    -1.70554690    -0.49252013
      17
Molecule      12236 -1618.35382318   CC1C(CO)OC1=N
C     -0.28187854     1.54741089     0.19592550
C     -0.08316025     0.04750624     0.00704823
C      0.53011919    -0.53294964    -1.29668410
C      1.13911899     0.38676388    -2.33659919
O      1.92603272    -0.34837701    -3.25373984
O      1.60514399    -1.15911561    -0.50354208
C      1.12536541    -0.59350556     0.66348282
N      1.57844310    -0.62203410     1.83103639
H      0.61867853     2.11651286    -0.04797688
H     -1.10345502     1.91749220    -0.42501299
H     -0.52745662     1.75199566     1.24144839
H     -0.99858868    -0.48539152     0.28119209
H     -0.05876229    -1.31419401    -1.78545544
H      0.34554383     0.87181980    -2.91528222
H      1.72732719     1.17478127    -1.84349402
H      2.58954646    -0.81734299    -2.73413596
H      2.44340713    -1.16242570     1.88661346
      16
Molecule      12237 -1569.36729648   CC1C(CO)OC1=O
C     -0.27915536     1.54024409     0.18965897
C     -0.06792673     0.04361355    -0.01309429
C      0.52856186    -0.53099060    -1.32243721
C      1.10723536     0.39546219    -2.37395997
O      1.87011476    -0.32950749    -3.31684488
O      1.62708631    -1.14381446    -0.54801280
C      1.17115500    -0.59147177     0.62632035
O      1.67219415    -0.65710351     1.70137320
H      0.60456920     2.12350975    -0.08101638
H     -1.12424309     1.90089697    -0.40403736
H     -0.49716807     1.73854100     1.24265900
H     -0.96471829    -0.50616040     0.28904153
H     -0.05743469    -1.32218163    -1.79693281
H      0.29558482     0.88023642    -2.92724743
H      1.70437954     1.18358785    -1.89157326
H      2.56214909    -0.78690982    -2.82480568
      20
Molecule      12238 -1924.41340907   CCC1CC(=O)C1C
C      0.03984921     1.68441804    -0.02933205
C     -0.13918835     0.16408606    -0.08748821
C      0.69654873    -0.49294861    -1.18615513
C      2.22395165    -0.58314452    -0.85641388
C      2.01260667    -2.07992312    -0.58171243
O      2.62649891    -2.91089774     0.02404238
C      0.62810483    -2.06591757    -1.24715887
C     -0.50014906    -2.86852652    -0.61353562
H      1.08288247     1.95951888     0.16029655
H     -0.25737109     2.15238450    -0.97443241
H     -0.56869869     2.12427826     0.76660810
H      0.12254722    -0.27222485     0.88618467
H     -1.19842247    -0.07054690    -0.24989943
H      0.47805318    -0.01437520    -2.14491707
H      2.87572976    -0.41566512    -1.71978277
H      2.60093798     0.00813975    -0.01729458
H      0.76575919    -2.38201287    -2.29037956
H     -0.67193824    -2.57479748     0.42566331
H     -1.43901556    -2.74348799    -1.16225347
H     -0.24540711    -3.93251872    -0.61689587
      18
Molecule      12239 -1737.24427722   CCC1CC(=O)C1O
C      0.15958193     1.37284912    -0.30145332
C     -0.05545053    -0.13755650    -0.17206826
C     -1.48175870    -0.51168978     0.22496988
C     -2.51956105    -0.44281284    -0.94806146
C     -2.27318756    -1.94661393    -1.11570311
O     -2.18981808    -2.68697310    -2.05666412
C     -1.72389240    -2.07202797     0.30399206
O     -0.67504889    -2.96300066     0.53114568
H      1.19219963     1.60074800    -0.58258520
H     -0.49524740     1.81103024    -1.06243358
H     -0.04855643     1.88303077     0.64553281
H      0.20181958    -0.62891548    -1.12058371
H      0.63134826    -0.55258665     0.57373075
H     -1.78225077     0.02181238     1.12983752
H     -3.53582710    -0.21909415    -0.61184938
H     -2.28193191     0.17822833    -1.81407208
H     -2.53647286    -2.26810905     1.01704335
H     -0.44353536    -3.35345413    -0.32087476
      19
Molecule      12240 -1819.10728001   CCC1CC(=O)N1C
C      0.09518753     1.57856062     0.05931590
C      0.03843575     0.05852599    -0.12554869
C     -1.35725972    -0.53912360     0.02613370
C     -1.47313223    -2.09149446    -0.04774325
C     -2.07562127    -2.00233676     1.36968370
O     -2.55415797    -2.76391241     2.17064711
N     -1.89326934    -0.64063895     1.39847489
C     -2.38529801     0.33032895     2.34336530
H      1.10795506     1.95611179    -0.11015627
H     -0.57101018     2.08758926    -0.64613127
H     -0.20181761     1.87555788     1.06959637
H      0.40024203    -0.19746094    -1.12981100
H      0.71170185    -0.43620666     0.58559774
H     -2.06010230    -0.02704765    -0.64691423
H     -2.15825043    -2.48181500    -0.80229894
H     -0.52131800    -2.62407416    -0.10478019
H     -2.93339565    -0.21636705     3.11530630
H     -1.57676605     0.89293274     2.82349427
H     -3.06691425     1.04355594     1.86310932
      19
Molecule      12241 -1820.21483423   CCC1NC(=O)C1C
C      0.13458507     1.61721749     0.07021436
C     -0.09928552     0.10591354    -0.02690837
C      0.62188906    -0.52540753    -1.21239520
N      2.08901076    -0.58492281    -1.10284700
C      2.19442268    -1.94846284    -1.23679301
O      3.13474822    -2.69772654    -1.25969253
C      0.65524265    -2.09117188    -1.34776769
C     -0.02839937    -2.97369289    -0.31201463
H      1.19692671     1.84549890     0.21002989
H     -0.20111559     2.13139206    -0.83727003
H     -0.40725514     2.04751842     0.91743352
H      0.22924298    -0.37720778     0.89953073
H     -1.17316811    -0.09536619    -0.12858126
H      0.29485520    -0.03688168    -2.14033982
H      2.79674525     0.13494298    -1.11762602
H      0.37511411    -2.40826575    -2.35725036
H      0.25129548    -2.70087464     0.70931059
H     -1.11858695    -2.91819057    -0.39440686
H      0.26904641    -4.01494797    -0.46711005
      17
Molecule      12242 -1632.05235489   CCC1NC(=O)C1O
C      0.01265514     1.50356544    -0.17484295
C     -0.00587413     0.00538754     0.14227608
C     -1.41085426    -0.58222009     0.15141413
N     -2.08632814    -0.65239419    -1.16188797
C     -2.07387487    -2.01662773    -1.26206264
O     -2.34165810    -2.79701827    -2.13908157
C     -1.51328929    -2.14623885     0.17646607
O     -0.30395443    -2.84693175     0.30139117
H      1.03317729     1.89648037    -0.15112792
H     -0.39199699     1.70715486    -1.17275540
H     -0.58122461     2.07418437     0.54794212
H      0.60571474    -0.54729786    -0.57738933
H      0.43972758    -0.17496068     1.12770104
H     -2.03082476    -0.08994728     0.91023359
H     -2.32471326     0.05988910    -1.83710019
H     -2.26380924    -2.50627483     0.89276894
H     -0.31225630    -3.54781390    -0.36080664
      19
Molecule      12243 -1807.31637709   CCC1OC(=N)C1C
C     -0.14307309     1.55608110    -0.24368270
C     -0.02322201     0.03441743    -0.10948268
C     -1.34462234    -0.61663981     0.24867838
O     -2.33577323    -0.46872838    -0.83298261
C     -2.46060642    -1.83470524    -0.96484407
N     -3.13577370    -2.52001743    -1.76967896
C     -1.50631095    -2.16247299     0.16702896
C     -0.32076932    -3.06507118    -0.15212607
H      0.81557371     2.00225779    -0.52296286
H     -0.87746717     1.81664255    -1.01098235
H     -0.46443680     2.01359257     0.69839252
H      0.34944123    -0.39274193    -1.04683355
H      0.70673330    -0.22239950     0.66902851
H     -1.75427551    -0.17816180     1.16542593
H     -3.66495958    -1.92626284    -2.41080645
H     -2.04797702    -2.55358964     1.03370425
H      0.23781035    -2.71593109    -1.02428373
H      0.36799582    -3.12788939     0.69615786
H     -0.68053856    -4.07362891    -0.37340509
      18
Molecule      12244 -1684.62196065   CCC1OC(=N)C1N
C      0.22994111     1.52052777     0.03869387
C      0.13771009    -0.00827077     0.02834547
C      0.45861272    -0.59995990    -1.32900551
O      1.87152014    -0.40065173    -1.70261596
C      2.12387655    -1.75501084    -1.67673620
N      3.19915635    -2.39377747    -1.77666055
C      0.66656417    -2.13931484    -1.43383701
N      0.27668103    -2.97381344    -0.31996323
H      1.23229290     1.84874019    -0.25110950
H     -0.48449607     1.96510466    -0.66278147
H      0.01453210     1.92018881     1.03372959
H      0.82188995    -0.42665805     0.77644775
H     -0.86900594    -0.34052730     0.30749873
H     -0.18098204    -0.17003447    -2.10696197
H      3.99635833    -1.76712190    -1.90296796
H      0.21012348    -2.53704233    -2.34430981
H      0.33514540    -3.95091730    -0.58557731
H      0.91710333    -2.85450265     0.45850024
      17
Molecule      12245 -1619.27061451   CCC1OC(=N)C1O
C     -0.07799470     1.43898355    -0.29654045
C     -0.03771754    -0.07264422    -0.05528002
C     -1.38960713    -0.63674296     0.32377869
O     -2.38281114    -0.49146850    -0.76944860
C     -2.46503351    -1.85032396    -0.92952757
N     -3.01937857    -2.56451069    -1.79932913
C     -1.57894248    -2.17686104     0.25548999
O     -0.43549948    -2.94679492    -0.00830234
H      0.90808453     1.81354609    -0.58519823
H     -0.78278148     1.68436099    -1.09612890
H     -0.39097919     1.97908819     0.60380030
H      0.32802076    -0.59820199    -0.94283412
H      0.66103555    -0.31629692     0.75451538
H     -1.79141517    -0.16745408     1.22680818
H     -3.49418099    -2.00452132    -2.50929080
H     -2.13725575    -2.57438370     1.11307807
H     -0.65693133    -3.54141784    -0.73434157
      18
Molecule      12246 -1758.41079912   CCC1OC(=O)C1C
C      0.23408031     1.56978986     0.03779577
C      0.08855749     0.04447822     0.03791879
C      0.46582841    -0.57017136    -1.29543130
O      1.90117542    -0.38740196    -1.59113692
C      2.11370949    -1.74009780    -1.65817565
O      3.14391378    -2.30670534    -1.83780342
C      0.64554641    -2.10653058    -1.42351674
C      0.33499140    -3.04767702    -0.26576949
H      1.26373709     1.85733454    -0.19212618
H     -0.41929288     2.03048404    -0.71107704
H     -0.02777212     1.98788537     1.01375019
H      0.71429540    -0.38806994     0.82624597
H     -0.94756637    -0.23904655     0.26320241
H     -0.11696202    -0.12469487    -2.10820374
H      0.20104229    -2.48897127    -2.34780168
H      0.78181749    -2.70877408     0.67232882
H     -0.74458485    -3.14447660    -0.11623410
H      0.73631796    -4.04131578    -0.48389462
      17
Molecule      12247 -1635.24951563   CCC1OC(=O)C1N
C      0.18754680     1.53433859     0.04380983
C      0.10864840     0.00481481     0.03079387
C      0.46178241    -0.58452869    -1.31945048
O      1.88162249    -0.37526190    -1.66172441
C      2.15303835    -1.72027120    -1.63620630
O      3.21224054    -2.25358937    -1.73086749
C      0.67641514    -2.11989823    -1.41791673
N      0.26866434    -2.96233430    -0.31988258
H      1.19357376     1.87179177    -0.22102506
H     -0.51378122     1.97271987    -0.67447114
H     -0.05603762     1.93039736     1.03365642
H      0.78178693    -0.40760464     0.79233700
H     -0.90058434    -0.33642193     0.28934678
H     -0.15941467    -0.15838791    -2.11322634
H      0.25640682    -2.51993971    -2.34509778
H      0.33280337    -3.93961575    -0.58133010
H      0.87001010    -2.83591485     0.48733125
      16
Molecule      12248 -1568.96255287   CCC1OC(=O)C1O
C     -0.22363143     1.45956206     0.18043846
C     -0.02043401    -0.05176431     0.04044596
C      0.96684987    -0.59873684     1.04942238
O      0.47624676    -0.45556398     2.44260712
C      0.40579137    -1.80840662     2.61553392
O     -0.03140102    -2.41733607     3.53964350
C      1.02861648    -2.13016341     1.24683376
O      0.25553724    -2.88716211     0.35556706
H      0.71323379     2.00489113     0.02194015
H     -0.94988368     1.82257876    -0.55201050
H     -0.59269752     1.70994389     1.17898391
H     -0.97047735    -0.58303534     0.15185869
H      0.35623111    -0.30018065    -0.95933531
H      1.94316010    -0.11199290     0.97383502
H      2.05407478    -2.51427871     1.34030647
H      0.00280267    -3.70280889     0.80265119
      19
Molecule      12249 -1798.13716858   CCN1CC(=O)C1C
C     -0.00710687     1.52674776     0.07518934
C     -0.09947086     0.00741991    -0.04201241
N      0.60360978    -0.48887061    -1.21209578
C      0.00376571    -0.22777942    -2.54193471
C      0.32356057    -1.68507406    -2.90089408
O      0.36042886    -2.32834150    -3.90613066
C      0.63614748    -1.96089746    -1.42116032
C      1.92339510    -2.68284282    -1.05792082
H      1.03811126     1.84524250     0.12220618
H     -0.47229334     2.01898523    -0.78550573
H     -0.52136937     1.87598240     0.97557856
H      0.35463646    -0.45772210     0.84106837
H     -1.16479436    -0.30164259    -0.05099203
H     -1.08603509    -0.05231312    -2.52462636
H      0.47963120     0.55770976    -3.13750823
H     -0.23289561    -2.46809879    -0.96160844
H      2.78336316    -2.18747483    -1.51611316
H      2.07203045    -2.69690378     0.02649591
H      1.88479330    -3.71813971    -1.41044244
      17
Molecule      12250 -1630.17923912   CN1C(CO)CC1=O
C     -0.08982987     1.43733331     0.07627816
N     -0.03899238     0.00731069    -0.09763099
C     -1.06879505    -1.04491144    -0.02166934
C     -2.04217051    -1.09167341    -1.19131445
O     -2.94093726     0.00682859    -1.19395549
C      0.09316493    -2.08111435    -0.03149329
C      1.03271114    -0.85429654    -0.04666715
O      2.21875557    -0.65657226    -0.00554415
H      0.93157578     1.78476242     0.25214232
H     -0.47763959     1.95707524    -0.80914205
H     -0.71291178     1.70856454     0.93666943
H     -1.63077937    -1.00860869     0.92022207
H     -1.47989881    -1.15942604    -2.13506460
H     -2.65980538    -1.99298265    -1.10625055
H     -2.46681564     0.77893934    -1.51580223
H      0.18037698    -2.70161645     0.86151799
H      0.15262191    -2.71001781    -0.92281546
      18
Molecule      12251 -1732.37229370   COC1CC(=O)C1C
C      0.23246784     1.43506120     0.06168302
O     -0.22577128     0.13047732    -0.21526574
C      0.54292876    -0.54471223    -1.17884735
C      1.86725001    -1.15144585    -0.60685810
C      1.12951780    -2.50089516    -0.52845001
O      1.33118826    -3.52737989     0.05120671
C     -0.02999023    -1.98177543    -1.39782710
C     -1.46237428    -2.31498948    -1.00801332
H      1.25080044     1.43810122     0.47783010
H      0.22899417     2.06331104    -0.84254635
H     -0.44919579     1.86747643     0.79757993
H      0.65448967     0.06875053    -2.08285221
H      2.69563418    -1.17355356    -1.32227061
H      2.22562712    -0.74420184     0.34156376
H      0.17248935    -2.28767113    -2.43313598
H     -1.68978520    -1.93444741    -0.01057756
H     -2.17716486    -1.87627576    -1.71043530
H     -1.60280253    -3.39976087    -1.00669278
      16
Molecule      12252 -1544.47713339   COC1CC(=O)C1O
C      0.02303459     1.28524458    -0.16708739
O     -0.09931185    -0.02723583     0.34053517
C     -1.36252836    -0.61916125     0.13690769
C     -1.51624437    -1.23339203    -1.28459333
C     -0.92859266    -2.53905430    -0.69649874
O     -0.33227291    -3.46407712    -1.15775562
C     -1.25772795    -2.05682326     0.74556320
O     -0.40661980    -2.28032362     1.81603304
H      1.02743878     1.63422973     0.08199293
H     -0.10422907     1.31882388    -1.25818247
H     -0.71591749     1.95918404     0.29052777
H     -2.16934329     0.02936503     0.49764662
H     -2.55855712    -1.34829623    -1.59810723
H     -0.94571378    -0.77223131    -2.09262166
H     -2.25600778    -2.42591571     1.01255232
H      0.37760561    -1.73946285     1.65565924
      16
Molecule      12253 -1495.52009964   NC1C(CO)OC1=N
N      0.22703956     1.47878921     0.21674737
C      0.07024043     0.05035568     0.06067680
C     -1.34468150    -0.57423600     0.21716199
C     -2.54894037     0.34374402     0.17404013
O     -3.73913871    -0.39227485    -0.03028904
O     -1.17708480    -1.25048754    -1.08359818
C      0.02136746    -0.60291619    -1.31919241
N      0.74546231    -0.55959825    -2.34103242
H      1.20998491     1.71348548     0.29750933
H     -0.11603869     1.97123325    -0.60167461
H      0.79116561    -0.45637621     0.70731623
H     -1.45972609    -1.32371766     1.00455073
H     -2.64764517     0.86308972     1.13186029
H     -2.41012669     1.10938913    -0.60535919
H     -3.61564579    -0.89967193    -0.84098884
H      0.35508316    -1.11208786    -3.10650760
      15
Molecule      12254 -1446.05290069   NC1C(CO)OC1=O
N      0.22011332     1.47415678     0.21883764
C      0.04432770     0.05292959     0.04515509
C     -1.36491024    -0.57042156     0.22495526
C     -2.56681218     0.35209060     0.22875906
O     -3.76744127    -0.37474454     0.06717364
O     -1.23515357    -1.22789652    -1.08954484
C     -0.04323663    -0.59244478    -1.35715456
O      0.57274883    -0.59746054    -2.37319689
H      1.20464537     1.70813745     0.27087536
H     -0.16560294     1.99695882    -0.56014495
H      0.78405608    -0.47492461     0.65299333
H     -1.45985768    -1.33315640     1.00136703
H     -2.62612423     0.86797006     1.19176348
H     -2.45157581     1.12017819    -0.55256185
H     -3.68860580    -0.86852697    -0.75746201
      16
Molecule      12255 -1548.17818424   OCC1CC(=O)C1O
O      0.06466557     1.21262154    -0.49573738
C      0.00904069    -0.17466097    -0.19995013
C     -1.41374807    -0.49538076     0.22124731
C     -2.43803770    -0.38993494    -0.95736615
C     -2.26182708    -1.90306406    -1.11338713
O     -2.23962207    -2.66884486    -2.03719386
C     -1.69682681    -2.04101528     0.30192113
O     -0.65341073    -2.95196446     0.49592380
H      0.96501975     1.42839754    -0.75586329
H      0.28565365    -0.78119958    -1.07831617
H      0.70032506    -0.44879392     0.60944909
H     -1.67556387     0.06811914     1.11778638
H     -3.44462150    -0.11690796    -0.62852637
H     -2.15656517     0.22764952    -1.81154059
H     -2.50409601    -2.21957820     1.02685683
H     -0.57144405    -3.45803049    -0.32282239
      16
Molecule      12256 -1491.10933558   OCC1NC(=N)C1O
O     -0.09223387     1.53709691    -0.08657711
C     -0.04825003     0.19361261     0.37292173
C     -1.33608988    -0.54219580     0.03022161
N     -1.57061566    -0.65110541    -1.43003206
C     -1.59936176    -2.04229316    -1.43494202
N     -1.75131946    -2.97006027    -2.28052065
C     -1.31053840    -2.10635775     0.06576458
O     -0.09129342    -2.68729944     0.45460013
H     -0.03362528     1.50288892    -1.04720813
H      0.80766350    -0.35235214    -0.04104298
H      0.07533099     0.23698653     1.45954639
H     -2.18191687    -0.10464089     0.57113771
H     -2.13146206    -0.03622473    -2.00256193
H     -1.92310007    -2.61305866    -3.22208218
H     -2.15376370    -2.52725636     0.62950362
H      0.04677791    -3.45437383    -0.11290272
      15
Molecule      12257 -1443.12431400   OCC1NC(=O)C1O
O     -0.09244040     1.35124307    -0.33904922
C      0.01851584    -0.00481267     0.07325737
C     -1.39365548    -0.55522786     0.12378109
N     -2.06033136    -0.63211007    -1.18748897
C     -2.04937025    -1.99835802    -1.27021505
O     -2.28574960    -2.79298823    -2.14286073
C     -1.52335324    -2.11167847     0.18562963
O     -0.32406218    -2.82796625     0.33832057
H      0.79412064     1.71117531    -0.43346930
H      0.61922209    -0.59746296    -0.62881997
H      0.47807085    -0.09564888     1.06894046
H     -1.98263104    -0.00998381     0.86782587
H     -2.17805006     0.08020599    -1.89383397
H     -2.28744670    -2.44549552     0.89920087
H     -0.34125277    -3.54652134    -0.30495361
      15
Molecule      12258 -1429.99995345   OCC1OC(=N)C1O
O     -0.01766347     1.30028592    -0.39143885
C      0.03123486    -0.08825026    -0.12495966
C     -1.32858866    -0.60144223     0.30339498
O     -2.30470292    -0.43091995    -0.80061616
C     -2.44203190    -1.79335979    -0.93724467
N     -3.02847751    -2.49753355    -1.79135942
C     -1.57656874    -2.12880184     0.26350117
O     -0.44710939    -2.92860530     0.02612754
H     -0.67156674     1.42766936    -1.08834261
H      0.38638650    -0.66555346    -0.98891623
H      0.74853794    -0.23539414     0.68858074
H     -1.69355893    -0.07681627     1.18910632
H     -3.48082724    -1.93493180    -2.51356948
H     -2.15813625    -2.49130264     1.12126058
H     -0.71208401    -3.62070197    -0.59083433
      14
Molecule      12259 -1379.64796615   OCC1OC(=O)C1O
O      0.01463760     1.33140053    -0.31525648
C      0.05686800    -0.06412405    -0.09586388
C     -1.31180409    -0.58873080     0.29298082
O     -2.26400783    -0.39882510    -0.82717361
C     -2.41059868    -1.75093999    -1.00062302
O     -3.00202419    -2.32636733    -1.85554471
C     -1.55280003    -2.11010054     0.22789478
O     -0.40563483    -2.88483640     0.00835263
H     -0.60967599     1.48595050    -1.03357264
H      0.42620680    -0.61329716    -0.97216487
H      0.75855473    -0.24004825     0.72550208
H     -1.69732176    -0.07942415     1.17832436
H     -2.16437555    -2.48856006     1.05836931
H     -0.68153635    -3.73268160    -0.35754782
      18
Molecule      12260 -1739.05087698   CC1CC(CO)C1=O
C      0.20541138     1.62630780     0.06116083
C      0.10539762     0.10798501     0.02971867
C      0.57761404    -0.70726817    -1.22389042
C      1.31542329    -1.72796733    -0.29950273
C      2.77474791    -2.11368440    -0.54545861
O      3.31731745    -2.76591872     0.58390496
C      1.12863551    -0.70890249     0.82804535
O      1.73549977    -0.51883640     1.85021696
H      1.20614038     1.96019477    -0.23133577
H     -0.51789628     2.08373347    -0.62093721
H      0.01008200     2.00412677     1.06907277
H     -0.90200905    -0.21714406     0.32089764
H     -0.20660554    -1.10899159    -1.86595087
H      1.27960881    -0.13227088    -1.83524068
H      0.72087629    -2.62981089    -0.11669094
H      2.85885401    -2.80807546    -1.38828539
H      3.34904875    -1.20942414    -0.80899531
H      3.19009204    -2.16932842     1.33398032
      17
Molecule      12261 -1615.24137621   CC1NC(CO)C1=O
C      0.42689817     1.59277409     0.15652516
C      0.12641599     0.10301776     0.08250893
N      1.05195878    -0.70389060    -0.77481257
C      1.36966756    -1.67360821     0.31706815
C      2.87355081    -1.79453476     0.56995944
O      3.48902448    -0.52780617     0.50744505
C      0.57142648    -0.76568542     1.27352414
O      0.38999691    -0.73828043     2.45231043
H      1.47424059     1.75393620     0.42636050
H      0.23510863     2.07809858    -0.80523022
H     -0.20412700     2.06505865     0.91557146
H     -0.93612340    -0.06874812    -0.14343055
H      0.61236640    -1.11603757    -1.58884118
H      0.90727746    -2.66525258     0.21580557
H      3.04091078    -2.20280875     1.57241611
H      3.31333142    -2.49621833    -0.15830599
H      3.11689444    -0.11610412    -0.28687942
      16
Molecule      12262 -1549.53109466   CC1OC(CO)C1=O
C      0.43162845     1.42628135    -0.20741009
C      0.06766344    -0.02582197     0.04152828
O      0.84363469    -0.97784134    -0.73802431
C      1.35027125    -1.68312521     0.42690222
C      2.87434271    -1.66412887     0.45962803
O      3.39725518    -2.27643948    -0.70016465
C      0.59216007    -0.69486775     1.32205448
O      0.48780515    -0.50183863     2.49461008
H      1.49700826     1.60178259    -0.03516356
H      0.19580268     1.70368308    -1.23886433
H     -0.14274432     2.07084300     0.46499489
H     -1.00908420    -0.19027073    -0.10662404
H      0.97875874    -2.71558027     0.46282920
H      3.22935427    -0.62711716     0.56613004
H      3.23344821    -2.23341118     1.32265581
H      2.99553211    -1.82268458    -1.45110636
      20
Molecule      12263 -1926.23883411   CCC1CC(C)C1=O
C      0.12288845     1.52845084     0.17498094
C      0.06492129     0.01789307    -0.07865505
C     -1.35373149    -0.53991330     0.00481638
C     -1.61078197    -2.07638694    -0.12465344
C     -2.59210594    -2.03261197     1.09107205
C     -2.52668444    -3.08681704     2.18689032
C     -2.01706333    -0.63766011     1.39107913
O     -1.95696963     0.02865412     2.38694244
H      1.15266351     1.89578579     0.12955191
H     -0.45973336     2.07616067    -0.57444057
H     -0.28589623     1.76856623     1.15989898
H      0.48172554    -0.21624238    -1.06655326
H      0.69550587    -0.50337402     0.65292318
H     -2.01780768     0.01458436    -0.67210115
H     -2.02017142    -2.42586501    -1.07345074
H     -0.71071003    -2.65353889     0.10845529
H     -3.62371392    -1.91510375     0.73407428
H     -1.50031362    -3.21707323     2.54525968
H     -3.14140773    -2.79036611     3.04202344
H     -2.88579834    -4.05636052     1.82748751
      18
Molecule      12264 -1737.84543129   CCC1CC(O)C1=O
C      0.08818524     1.47077689     0.20306483
C      0.02091511    -0.04141532    -0.03755586
C     -1.40439142    -0.58151803     0.00989657
C     -1.68025119    -2.12033974    -0.08782334
C     -2.79062667    -1.98834451     1.01636424
O     -2.94442605    -2.94262404     2.02059443
C     -2.09125035    -0.67824024     1.37992606
O     -1.87337493    -0.18715035     2.45561506
H      1.12164422     1.82811645     0.16636221
H     -0.48058197     2.01802661    -0.55709485
H     -0.32580367     1.72334050     1.18293206
H      0.46293619    -0.28973037    -1.01036098
H      0.62166654    -0.56152336     0.71870801
H     -2.04683862    -0.04121494    -0.69648054
H     -2.00076480    -2.51038816    -1.05391292
H     -0.83379492    -2.70099592     0.28795444
H     -3.75873929    -1.80374177     0.53233777
H     -2.49808512    -2.60117830     2.80596476
      19
Molecule      12265 -1818.54879659   CCC1CN(C)C1=O
C     -0.11913422     1.57821197    -0.04210530
C      0.06978317     0.06262737     0.08665430
C      0.71895084    -0.54561426    -1.15468318
C      0.76851636    -2.10080258    -1.27249124
N     -0.06353155    -1.97701658    -2.47046260
C     -0.63126362    -2.95025698    -3.36466514
C     -0.16981573    -0.60967350    -2.42300710
O     -0.76320075     0.17787878    -3.11789348
H      0.84606504     2.08748806    -0.13983973
H     -0.71324499     1.81796604    -0.92795894
H     -0.62453720     1.98714308     0.83789767
H      0.68519790    -0.16835929     0.96549228
H     -0.90236908    -0.41917043     0.25454316
H      1.68545490    -0.07324127    -1.35792225
H      1.75765726    -2.53567027    -1.45646199
H      0.28274853    -2.63892202    -0.44922707
H     -1.29708327    -3.64473176    -2.83691898
H     -1.21166923    -2.40915316    -4.11602579
H      0.14604434    -3.53515408    -3.87193703
      19
Molecule      12266 -1801.70204987   CCC1NC(C)C1=O
C      0.14354260     1.48481900     0.18152482
C     -0.04176342    -0.02631372     0.02210974
C      0.57501156    -0.55970997    -1.26638609
N      2.06694882    -0.54428120    -1.33346028
C      2.14933105    -1.96431515    -1.78776863
C      3.12740669    -2.85624446    -1.03841468
C      0.65073257    -2.08419600    -1.45678401
O     -0.11626187    -2.99166662    -1.32875187
H      1.20709270     1.74391194     0.18221991
H     -0.33814148     2.03365261    -0.63588799
H     -0.28908634     1.83915666     1.12191052
H      0.41671371    -0.54835744     0.86951082
H     -1.10698232    -0.28698921     0.02349780
H      0.08850282    -0.09216726    -2.13827011
H      2.44469321     0.12171394    -1.99697121
H      2.29449323    -2.07014190    -2.87480035
H      2.98729119    -2.75530399     0.04104393
H      2.97114690    -3.90311020    -1.31710490
H      4.16134418    -2.58701312    -1.27564747
      18
Molecule      12267 -1738.60346273   CCC1OC(C)C1=O
C      0.29453742     1.42882196     0.18867995
C      0.03285241    -0.07002462     0.01449308
C      0.51840886    -0.58802422    -1.33201795
O      1.95832070    -0.51957887    -1.50676898
C      2.10313362    -1.93509369    -1.78958604
C      3.07091391    -2.65647902    -0.86926245
C      0.59712773    -2.10686551    -1.53777196
O     -0.16437488    -3.02381227    -1.47481590
H      1.36219108     1.64485601     0.09241971
H     -0.23753487     2.01349192    -0.56952757
H     -0.03714700     1.77224790     1.17281113
H      0.52904490    -0.63410475     0.81271023
H     -1.03939899    -0.28890226     0.08830902
H     -0.00262881    -0.07386244    -2.15437842
H      2.37069298    -2.10025425    -2.84375427
H      2.79488440    -2.51519085     0.17922083
H      3.06523840    -3.72782579    -1.09251740
H      4.08640602    -2.27686191    -1.01483311
      19
Molecule      12268 -1819.69149133   CCN1CC(C)C1=O
C     -0.23603400     1.54412065     0.01443948
C      0.16217291     0.06537960     0.03574761
N      0.75507790    -0.38695740    -1.20125593
C      0.22173692    -0.55525497    -2.55640822
C      1.63075354    -1.07976008    -2.97645180
C      2.41082853    -0.28780715    -4.01673184
C      2.02032724    -0.83214741    -1.49750575
O      3.01298260    -0.95185948    -0.82483536
H      0.63591420     2.17783848    -0.17152595
H     -0.97760517     1.74522237    -0.76548626
H     -0.67468180     1.83328568     0.97440444
H      0.91191763    -0.11885035     0.81164085
H     -0.71319678    -0.55551541     0.27222546
H     -0.59706150    -1.28093969    -2.62648997
H     -0.08135579     0.38072771    -3.03985716
H      1.62700451    -2.14687783    -3.21756953
H      2.39413841     0.78376929    -3.79091479
H      3.45649433    -0.60897339    -4.03107341
H      1.99684377    -0.43053501    -5.02004288
      17
Molecule      12269 -1630.25328524   CCN1CC(O)C1=O
C      0.15834487     1.55129799    -0.07638351
C     -0.06628530     0.05369571     0.15144301
N      0.68645965    -0.47519008     1.26693181
C      2.12996198    -0.59973108     1.51968093
C      1.76468646    -1.20735595     2.90191777
O      2.24642622    -0.46905607     3.99610570
C      0.29300447    -0.92831361     2.49756667
O     -0.78172047    -1.02244730     3.03685253
H      1.20919376     1.76758094    -0.29353587
H     -0.43674105     1.89752036    -0.92685288
H     -0.13375012     2.12626940     0.80693050
H     -1.11820015    -0.14686614     0.37705814
H      0.18756656    -0.50841391    -0.75739611
H      2.65268706    -1.26228264     0.82188559
H      2.65775172     0.35477686     1.60498627
H      1.99772328    -2.27764609     2.98648444
H      1.60867593    -0.57170901     4.71189687
      17
Molecule      12270 -1631.18450929   CN1CC(CO)C1=O
C      0.08778548     1.39534410    -0.07583994
N      0.00390324    -0.03958201     0.01259929
C     -1.13616320    -0.96585223    -0.00410383
C     -0.10263758    -2.13184078    -0.02802258
C     -0.00907123    -3.02930798    -1.26149781
O      1.21527035    -3.73239256    -1.26397528
C      0.95908243    -1.01609413    -0.05855284
O      2.16231117    -0.98467041    -0.18499538
H      1.14578848     1.66436602    -0.11994726
H     -0.41024745     1.77214405    -0.97787611
H     -0.36480479     1.87829066     0.79807057
H     -1.77403962    -0.91023502     0.88393270
H     -1.75552042    -0.87921295    -0.90509593
H     -0.07582854    -2.73202429     0.88432053
H     -0.80757538    -3.77903029    -1.26615717
H     -0.13117283    -2.41437704    -2.17016652
H      1.91698013    -3.08026370    -1.12831984
      18
Molecule      12271 -1731.18630080   COC1CC(C)C1=O
C      0.30422888     1.82168141    -0.56665708
O      0.59451176     0.56564508     0.02487690
C      0.67550006    -0.47291389    -0.90139650
C      0.96119341    -1.88099243    -0.31363894
C     -0.11581026    -2.51026665    -1.25587887
C     -1.09598565    -3.54748245    -0.72648093
C     -0.63611669    -1.07597425    -1.46768298
O     -1.70776451    -0.61784503    -1.74677574
H      1.08461383     2.11152928    -1.28778717
H     -0.66492115     1.81022192    -1.07838140
H      0.27976552     2.55524877     0.24216170
H      1.36965899    -0.23090656    -1.72587109
H      1.98295176    -2.24997149    -0.40275336
H      0.64665638    -1.91507894     0.73255202
H      0.35191234    -2.86230391    -2.18424546
H     -1.56609710    -3.20357825     0.20022366
H     -1.89133855    -3.72999497    -1.45509876
H     -0.59455873    -4.49846512    -0.52167931
      16
Molecule      12272 -1542.25449485   COC1CC(O)C1=O
C      0.18052615     1.21752374    -0.23784919
O     -0.22697264    -0.06772838     0.20379713
C      0.57518177    -0.58183153     1.21704837
C      0.20779640    -2.01336633     1.70214163
C      1.73236259    -2.38599820     1.77516892
O      2.19499192    -3.63129333     1.35440656
C      1.93629649    -1.20386270     0.82063060
O      2.64975189    -1.09277566    -0.13873047
H      1.18921538     1.19290509    -0.66646923
H     -0.53117083     1.52854752    -1.00534816
H      0.15868497     1.94730744     0.58623784
H      0.68045575     0.12109564     2.05980182
H     -0.36272656    -2.09231619     2.62664115
H     -0.28715294    -2.56087876     0.89718228
H      2.11783238    -2.17559872     2.78060650
H      2.49675574    -3.53010459     0.44248957
      17
Molecule      12273 -1623.09967729   COC1CN(C)C1=O
C      0.22165933     1.34202136    -0.13874474
O     -0.26328079     0.05085904     0.19674957
C      0.50261354    -0.57407738     1.18266558
C      0.07902108    -2.04320631     1.44882941
N      1.43602638    -2.44005218     1.06119559
C      2.06948485    -3.72716108     0.94868312
C      1.86898457    -1.18161740     0.73181156
O      2.90187289    -0.77297388     0.26269320
H      1.24993309     1.29949380    -0.51623145
H     -0.43821480     1.73551005    -0.91480307
H      0.19234592     2.01539832     0.73181512
H      0.58635009     0.04521660     2.08869211
H     -0.18775229    -2.29133024     2.48164266
H     -0.70206438    -2.38836211     0.76351357
H      1.53795918    -4.37712858     0.24249741
H      3.08569944    -3.56474546     0.58144258
H      2.11938120    -4.23664773     1.91863070
      16
Molecule      12274 -1550.32677666   OCC1CC(O)C1=O
O      0.07624158     1.29431525     0.30398235
C      0.01400145    -0.05292809    -0.11427672
C     -1.42675735    -0.56598301    -0.08852904
C     -1.73622818    -2.09690784    -0.12123282
C     -2.77099748    -1.90675907     1.05488752
O     -2.90506559    -2.82832741     2.08846924
C     -2.04494464    -0.58673929     1.31262016
O     -1.75142089    -0.01404969     2.33173214
H     -0.27260004     1.31757548     1.20471772
H      0.42226276    -0.09248569    -1.12933172
H      0.63992611    -0.70508201     0.51681251
H     -2.04284127    -0.00267097    -0.79606675
H     -2.13507669    -2.50999606    -1.04721122
H     -0.87764031    -2.68783225     0.20947288
H     -3.76251278    -1.72313901     0.62280558
H     -2.25994655    -2.60672671     2.77047662
      20
Molecule      12275 -1848.06370446   CC1C(O)CC1CO
C     -0.64685794     1.33388550    -0.16843402
C     -0.03609371    -0.05666376    -0.06233877
C      1.30284812    -0.35856373    -0.79102620
O      2.06677877     0.83375053    -0.90327660
C      1.71464584    -1.25027126     0.41210180
C      0.60537087    -0.57432127     1.26876405
C      1.13343674     0.49724247     2.20818818
O      1.84774923    -0.16705831     3.24646297
H      0.07714430     2.11366251     0.07668901
H     -0.99855148     1.52300307    -1.18841057
H     -1.50687063     1.43525273     0.50246568
H     -0.76994405    -0.79972674    -0.39377074
H      1.22201416    -0.85319851    -1.76906716
H      2.96967704     0.58354151    -1.12399735
H      1.52103697    -2.31062890     0.22857164
H      2.74049726    -1.13536228     0.77220523
H     -0.01885614    -1.26043897     1.84857825
H      1.78593316     1.18774934     1.65624522
H      0.29474743     1.08212360     2.61920292
H      2.24099643     0.50338738     3.81234033
      22
Molecule      12276 -2032.71777836   CC1CC(CO)C1C
C      0.72251960     1.44448854    -0.29227267
C      0.08772575     0.09270274     0.02466767
C      0.58558832    -1.09113315    -0.85816198
C      1.35885400    -1.68344113     0.35410655
C      2.87012593    -1.55251659     0.26333053
O      3.31034005    -2.44608666    -0.75186580
C      0.61457858    -0.67282666     1.28961287
C      1.37211845     0.07618826     2.38138127
H      1.81483022     1.38706156    -0.34742240
H      0.36883249     1.81038134    -1.26276055
H      0.46714431     2.19904635     0.45990132
H     -1.00026894     0.21562710     0.02805787
H     -0.22003959    -1.73825616    -1.21333328
H      1.20626936    -0.82030841    -1.71703252
H      1.13729399    -2.73441301     0.56361569
H      3.15782974    -0.51695439     0.02206990
H      3.32847601    -1.79943273     1.23478512
H      4.26246253    -2.34901087    -0.84452737
H     -0.22777844    -1.19326206     1.75784613
H      2.23419774     0.62771097     1.99432527
H      0.71795709     0.80041295     2.87976105
H      1.73856383    -0.61386515     3.14960722
      20
Molecule      12277 -1847.81458320   CC1CC(CO)C1O
C      0.67072345     1.46629241    -0.06982890
C      0.02853932     0.08358994     0.01234407
C      0.65171554    -1.00292251    -0.91723733
C      1.29385403    -1.71015416     0.31170548
C      2.80007349    -1.56128848     0.43619846
O      3.39383810    -2.33612444    -0.59568851
C      0.44412732    -0.78740427     1.24452941
O      1.04575666    -0.17442232     2.36339183
H      1.76637437     1.42128971    -0.03345262
H      0.40897159     1.95397904    -1.01446963
H      0.33142799     2.11217022     0.74693907
H     -1.05549022     0.19568520    -0.08666297
H     -0.09074198    -1.61653550    -1.43176769
H      1.36409683    -0.63706130    -1.66172630
H      1.05985183    -2.77511191     0.39998258
H      3.09790040    -0.50244321     0.34324716
H      3.11997700    -1.90098427     1.43299973
H      4.34926523    -2.26315361    -0.51422170
H     -0.41255792    -1.33212226     1.65020602
H      1.71656582     0.44035067     2.05064454
      20
Molecule      12278 -1851.28408306   CC1OC(CO)C1C
C      0.47374610     1.34171725    -0.38065229
C      0.10818632    -0.06642883     0.05079537
O      0.78970083    -1.07825735    -0.73751817
C      1.42587437    -1.64873001     0.43597351
C      2.93698754    -1.58614569     0.26908511
O      3.31145214    -2.26495310    -0.91487644
C      0.69126202    -0.65241736     1.37096301
C      1.48538722     0.23887286     2.31909454
H      1.55091392     1.51953882    -0.32098675
H      0.16275630     1.50010194    -1.41815977
H     -0.03823441     2.08281422     0.24285354
H     -0.97861283    -0.20009847    -0.03227730
H      1.12752354    -2.69800449     0.55787974
H      3.27600031    -0.53901717     0.24892090
H      3.44043548    -2.08697140     1.10370273
H      2.74326882    -1.90561208    -1.60826912
H     -0.08817214    -1.16389052     1.94185139
H      2.27744271     0.79797882     1.81504782
H      0.82619362     0.96550765     2.80568427
H      1.95226482    -0.35774575     3.10989380
      18
Molecule      12279 -1665.34235973   CC1OC(CO)C1O
C      0.46587367     1.36607837    -0.25289857
C      0.06418626    -0.06519008     0.04614686
O      0.80163811    -1.03906394    -0.74140138
C      1.37081584    -1.66552450     0.43947500
C      2.88834914    -1.55873844     0.39934198
O      3.37617080    -2.10234879    -0.80962325
C      0.57122830    -0.71356280     1.36760844
O      1.24901757     0.07138945     2.31263324
H      1.53984990     1.52847459    -0.11296127
H      0.23069358     1.60845578    -1.29347698
H     -0.07891229     2.05983867     0.39518038
H     -1.01394543    -0.19080225    -0.11535982
H      1.07923258    -2.72159800     0.49107457
H      3.20320871    -0.50662904     0.51107703
H      3.33599869    -2.12465622     1.22270504
H      2.83450183    -1.71147483    -1.50755918
H     -0.21684186    -1.22142104     1.92603285
H      1.93598525     0.57867070     1.86885627
      24
Molecule      12280 -2223.17066726   CCC1CC(C)C1C
C     -0.07968730     1.61960148     0.08504532
C      0.08259538     0.10470878    -0.08559345
C      0.69974167    -0.56172091     1.13815261
C     -0.10265813    -0.62293971     2.46743580
C      0.52637687    -2.01586774     2.73849446
C     -0.30150625    -3.08885630     3.43089517
C      0.86565906    -2.11838556     1.21137465
C     -0.12201337    -2.92799265     0.37271497
H      0.88755679     2.10373809     0.26114597
H     -0.52421334     2.07691996    -0.80451347
H     -0.72547993     1.85524681     0.93793295
H     -0.89631983    -0.34194776    -0.29901277
H      0.70885534    -0.09783959    -0.96507738
H      1.67597901    -0.10021849     1.33441367
H      0.05942921     0.16449460     3.20839429
H     -1.18033849    -0.70077704     2.28024444
H      1.46399868    -1.87959829     3.29021273
H     -1.25574319    -3.26035102     2.92224296
H      0.23149301    -4.04587457     3.47074387
H     -0.52817217    -2.79581201     4.46239238
H      1.87880882    -2.47501134     0.99642153
H     -1.16146104    -2.62792479     0.54129510
H      0.08352270    -2.81008945    -0.69643110
H     -0.04758941    -3.99536832     0.60650513
      22
Molecule      12281 -2037.37327111   CCC1CC(C)C1O
C      0.30972005     1.27925371     0.39175755
C      0.26715342    -0.22025348     0.08172583
C      0.60665169    -0.53495784    -1.37615616
C      2.11741287    -0.45618507    -1.75888592
C      2.19150361    -2.01123542    -1.85259865
C      2.93722918    -2.70456197    -0.71543468
C      0.63032984    -2.05063737    -1.76294763
O      0.00108772    -2.99563442    -0.92954444
H      1.29998660     1.70106611     0.18907515
H     -0.41363620     1.82644780    -0.22273812
H      0.07302675     1.47611619     1.44206566
H      0.96114794    -0.74131562     0.75618088
H     -0.73165340    -0.61508617     0.30532505
H     -0.05037480     0.06235184    -2.01816033
H      2.30216129     0.04783275    -2.71040872
H      2.77018084    -0.00445647    -1.00485175
H      2.57763302    -2.38706432    -2.80523885
H      2.63824831    -2.32819072     0.27027618
H      2.76092815    -3.78496680    -0.72892662
H      4.01566860    -2.53660597    -0.80419063
H      0.18585663    -2.20874950    -2.74952815
H      0.35841489    -2.90361666    -0.04083420
      22
Molecule      12282 -2037.31993281   CCC1CC(O)C1C
C     -0.03108391     1.58197296    -0.12968542
C      0.01825761     0.06431386     0.07964903
C     -1.36062955    -0.58248820     0.02985812
C     -2.13585080    -0.62204626    -1.31940402
C     -2.67405220    -2.01582311    -0.90447756
O     -2.72388315    -3.05086188    -1.86053243
C     -1.51572202    -2.14024808     0.12247520
C     -0.33057857    -2.96400933    -0.37796195
H      0.96955342     2.02329822    -0.08636785
H     -0.46367762     1.83455456    -1.10392807
H     -0.64333594     2.06794795     0.63844318
H      0.66676852    -0.38688125    -0.68083934
H      0.48613171    -0.15460429     1.04898159
H     -1.99425852    -0.11896242     0.79611866
H     -2.85876998     0.17024834    -1.53116903
H     -1.45254410    -0.71840884    -2.16965550
H     -3.63832117    -1.91705979    -0.38431981
H     -3.42746746    -2.85005643    -2.48547011
H     -1.81850190    -2.51121768     1.10676154
H      0.00903643    -2.64565385    -1.36753679
H      0.51568011    -2.88773554     0.31239025
H     -0.61078416    -4.01781099    -0.45890028
      20
Molecule      12283 -1853.78408078   CCC1CC(O)C1O
C      0.00825859     1.51590904    -0.18102262
C      0.02030622    -0.00539148    -0.00029665
C     -1.38050883    -0.60369313     0.04226806
C     -2.26577213    -0.57985724    -1.24019699
C     -2.75938440    -2.00842818    -0.87659979
O     -2.87598527    -2.97661362    -1.88359450
C     -1.53817473    -2.14667757     0.08800612
O     -0.44948686    -2.77544133    -0.58076495
H      1.02513734     1.91963846    -0.20882105
H     -0.48795056     1.80243630    -1.11472628
H     -0.52395543     2.01035826     0.63972607
H      0.58557003    -0.47600783    -0.81140264
H      0.54939582    -0.26187985     0.92671087
H     -1.93790529    -0.17647400     0.88454226
H     -3.01631469     0.20703678    -1.34064401
H     -1.65407274    -0.60123099    -2.14828050
H     -3.71035978    -1.99109574    -0.33704567
H     -1.98787027    -3.07498159    -2.25058334
H     -1.70553093    -2.60639717     1.06980027
H     -0.57768158    -3.72641511    -0.50420352
      22
Molecule      12284 -2039.54821893   CCC1OC(C)C1C
C     -0.24991520     1.51695845     0.26067678
C     -0.04955460     0.01846597     0.00963574
C      0.80805163    -0.62242839     1.08737139
O      0.18869248    -0.55859500     2.39508937
C      0.48645505    -1.94921030     2.66022334
C     -0.70520078    -2.69895492     3.22211830
C      0.95691241    -2.16710437     1.19273397
C      0.10292988    -3.04228529     0.28194499
H      0.70601702     2.05228198     0.24640115
H     -0.89593279     1.96389557    -0.50079404
H     -0.70983447     1.67979896     1.23937566
H     -1.02328927    -0.48160143    -0.02748359
H      0.43228859    -0.14233874    -0.96392654
H      1.78763951    -0.11804281     1.11128937
H      1.32673636    -2.02584322     3.36720949
H     -1.56701317    -2.64944611     2.55181406
H     -0.45398138    -3.75092445     3.39626936
H     -0.99774589    -2.25826710     4.18060861
H      1.99750924    -2.49685707     1.12799026
H     -0.95376587    -2.76307028     0.29767867
H      0.44724853    -2.97331789    -0.75526750
H      0.17216202    -4.09340646     0.58149005
      20
Molecule      12285 -1853.99555147   CCC1OC(C)C1O
C      0.32411173     1.39793692     0.17289635
C      0.05892852    -0.10369855     0.02606783
C      0.52855976    -0.63360150    -1.31850327
O      1.96320281    -0.52207032    -1.49515797
C      2.10610515    -1.93234227    -1.79439911
C      3.11096010    -2.62716117    -0.89725157
C      0.58882261    -2.17012746    -1.54644284
O      0.19625855    -3.02827713    -0.50629381
H      1.38885968     1.61058450     0.04264772
H     -0.22751229     1.97064777    -0.58058503
H      0.01916057     1.75955813     1.15923349
H      0.57233461    -0.64145506     0.83369915
H     -1.01124498    -0.32068252     0.13125057
H      0.00182298    -0.10355092    -2.12606587
H      2.38870556    -2.07278876    -2.84720135
H      2.85679991    -2.51626739     0.16181711
H      3.16191480    -3.69504536    -1.13173598
H      4.10369772    -2.19161110    -1.04523230
H      0.04155473    -2.51457505    -2.42581985
H      0.63733855    -2.75782337     0.30516153
      22
Molecule      12286 -2032.35131283   COC1CC(C)C1C
C     -0.71995230     1.76715527     0.08265875
O     -0.53562568     0.52608134     0.72265091
C     -1.23261360    -0.52510550     0.10837628
C     -0.72192311    -1.08644208    -1.24713097
C     -1.00798990    -2.51306740    -0.69789332
C     -0.06177370    -3.64728929    -1.06369850
C     -1.01243303    -1.91900404     0.75418241
C      0.29608794    -2.04413375     1.53178806
H     -0.15741209     2.51389448     0.64859845
H     -0.34975356     1.75687430    -0.95369269
H     -1.78177828     2.06128369     0.06374317
H     -2.30525314    -0.27941303     0.04611993
H     -1.22726927    -0.77807751    -2.16576677
H      0.35288686    -0.90728034    -1.35450328
H     -2.03138257    -2.80230750    -0.96226055
H      0.97514646    -3.40639433    -0.80948764
H     -0.32642343    -4.57458328    -0.54296531
H     -0.09997106    -3.85080097    -2.13979722
H     -1.83815039    -2.26200545     1.38549087
H      1.15841842    -1.70100491     0.95310070
H      0.25698665    -1.43623739     2.43971768
H      0.47529098    -3.08405614     1.82357687
      20
Molecule      12287 -1848.39565697   COC1CC(C)C1O
C      0.28101641     1.07238525    -0.41589400
O     -0.38386136     0.15867258     0.44161953
C      0.48144899    -0.49999150     1.33768118
C     -0.23762147    -1.38606262     2.37182518
C      0.81290123    -2.50410475     2.10032329
C      0.34306094    -3.94671955     2.01991533
C      1.19240760    -1.77488860     0.76934969
O      0.51826925    -2.26425685    -0.36918704
H      1.02236166     0.56973615    -1.05152944
H     -0.48075376     1.53066768    -1.05071888
H      0.78681165     1.85953170     0.16145326
H      1.18618228     0.20925397     1.79190785
H     -0.33589733    -0.99901284     3.38812328
H     -1.22861331    -1.66593375     2.00241644
H      1.64690075    -2.41137330     2.80542335
H     -0.40920139    -4.05798537     1.23469987
H      1.17191782    -4.62257484     1.78315410
H     -0.09360812    -4.27082340     2.97086399
H      2.26228708    -1.70714236     0.54266760
H     -0.21998158    -1.65864880    -0.52680012
      20
Molecule      12288 -1847.23288192   COC1CC(O)C1C
C      0.17049556     0.87949508    -0.76533074
O     -0.04544522    -0.42486251    -0.26880078
C     -1.34504418    -0.61811210     0.27324524
C     -2.39174314    -0.95123843    -0.82853684
C     -2.01883907    -2.45253371    -0.64933158
O     -1.03633261    -2.90537616    -1.55504859
C     -1.46837054    -2.08451953     0.76875318
C     -0.25803276    -2.80979205     1.33087746
H      1.19510868     0.91792408    -1.14258220
H     -0.51936736     1.13293606    -1.58304040
H      0.05397499     1.63085765     0.02992675
H     -1.57609005     0.18868347     0.98274290
H     -3.41331868    -0.72847457    -0.50787562
H     -2.22447874    -0.52940566    -1.82283963
H     -2.83105459    -3.18230925    -0.69137293
H     -0.32184109    -2.25512084    -1.53564445
H     -2.30154693    -2.12381560     1.47990054
H      0.57767357    -2.79508565     0.62911234
H      0.07862006    -2.34740063     2.26474952
H     -0.50297675    -3.85598569     1.54109741
      18
Molecule      12289 -1663.85578980   COC1CC(O)C1O
C      0.14833584     0.95909524    -0.40439247
O     -0.41612448     0.02776488     0.50605808
C      0.52360657    -0.52451764     1.40115669
C     -0.10446648    -1.39869927     2.50572499
C      0.97394742    -2.49025503     2.21423105
O      0.57398514    -3.82370989     2.11564636
C      1.28494603    -1.77911858     0.85909491
O      0.55533596    -2.39503597    -0.18785902
H      0.91818218     0.49747842    -1.03766401
H     -0.66432635     1.32140336    -1.03778543
H      0.59453585     1.81029369     0.12861503
H      1.19997049     0.25032182     1.78337576
H     -0.16092361    -0.98030167     3.51200704
H     -1.09690265    -1.74308941     2.20344369
H      1.81286376    -2.43363199     2.91470647
H      0.20529390    -3.90660382     1.22330410
H      2.33278007    -1.67752429     0.56022069
H     -0.19194242    -1.80623648    -0.37452941
      18
Molecule      12290 -1664.43749107   OCC1CC(O)C1O
O     -0.09946064     1.40024802    -0.21164038
C      0.02478329    -0.00348285    -0.01594275
C     -1.37779426    -0.57557560     0.02747045
C     -2.23289809    -0.56427142    -1.27138874
C     -2.74065850    -1.98481559    -0.89859418
O     -2.83591714    -2.97138207    -1.89121946
C     -1.54661510    -2.11339376     0.10286878
O     -0.44202507    -2.76172641    -0.51884222
H      0.78256826     1.76387261    -0.33099856
H      0.59195473    -0.47552319    -0.82959363
H      0.55025476    -0.23093880     0.92591680
H     -1.92506614    -0.10740575     0.85177709
H     -2.97385822     0.22737385    -1.39215915
H     -1.60181789    -0.59358415    -2.16541352
H     -3.70528678    -1.95885457    -0.38444061
H     -1.95810246    -3.03132949    -2.28826813
H     -1.74645962    -2.55007016     1.08926493
H     -0.62491435    -3.70727675    -0.50489348
      14
Molecule      12291 -1448.00508265   N=C1NC=CCC1=O
N     -0.03327013     1.22415391     0.51543881
C      0.02463492     0.04692940     0.02773232
N      1.17762900    -0.67318427    -0.24056739
C      1.21523937    -1.96042257    -0.77455650
C      0.12016086    -2.65002209    -1.09056548
C     -1.24784167    -2.07545034    -0.88848714
C     -1.29563570    -0.66395563    -0.30320557
O     -2.34453390    -0.11075722    -0.10152809
H      0.90035182     1.60187901     0.69751566
H      2.05358718    -0.22132748    -0.02924067
H      2.21568362    -2.35322495    -0.91094914
H      0.21600806    -3.64685526    -1.50228986
H     -1.81380529    -2.04000984    -1.83024598
H     -1.85682818    -2.70673452    -0.22584097
      14
Molecule      12292 -1499.20295271   O=C1CC=CCC1=O
O     -0.01044153     0.00659086     0.30791669
C     -0.02980768     1.19262550     0.10014262
C     -1.31466457     2.00042998    -0.00400472
C     -1.19411086     3.25235696    -0.83003279
C     -0.04721990     3.74152679    -1.29607162
C      1.30326583     3.12108837    -1.06063764
C      1.30066382     1.97668992    -0.05833917
O      2.26801959     1.66051076     0.58546263
H     -2.10394576     1.33601492    -0.37482822
H     -1.61468890     2.25551718     1.02553157
H     -2.12407037     3.77101186    -1.04724700
H     -0.05612201     4.65216365    -1.88909141
H      1.70192457     2.71614762    -2.00515718
H      2.04432081     3.85881504    -0.73121337
      14
Molecule      12293 -1452.93667956   N=C1NCC=CC1=O
N     -0.04769387     1.23415977     0.46768521
C     -0.01290165     0.04301902     0.01160536
N     -1.16028753    -0.59593821    -0.38925316
C     -1.26029774    -1.89594209    -0.99723077
C      0.04066504    -2.61865695    -1.07791954
C      1.20391152    -2.10252026    -0.66773114
C      1.28325009    -0.74911301    -0.10450273
O      2.32846517    -0.24855419     0.25894462
H      0.90603156     1.50055477     0.71814005
H     -1.99819536    -0.03894234    -0.31457341
H     -1.97181170    -2.52912165    -0.44110125
H     -1.67531371    -1.82673882    -2.01824248
H     -0.00566670    -3.61710088    -1.50407575
H      2.13786487    -2.64996359    -0.73971839
      14
Molecule      12294 -1504.03540313   O=C1CCC=CC1=O
O      0.00365647    -0.01062410    -0.24292032
C     -0.03113371     1.17834705    -0.05803068
C     -1.31234400     1.98388450     0.05316594
C     -1.27467744     2.99887217     1.20942040
C      0.03255761     3.73074263     1.29621705
C      1.17926263     3.29220800     0.75588775
C      1.28177624     2.00087111     0.05307528
O      2.31861610     1.56652389    -0.39685856
H     -1.41114333     2.53923400    -0.89079949
H     -2.16094283     1.29999066     0.12634568
H     -2.09541660     3.71745436     1.10705814
H     -1.45462333     2.48698936     2.16604596
H      0.03034128     4.66807280     1.84852526
H      2.10533033     3.85142553     0.84996515
      13
Molecule      12295 -1397.88841139   O=C1NCC=CC1=O
O     -0.00357806    -0.04048226     0.19531438
C     -0.00832024     1.16430322     0.07946818
N     -1.15878488     1.90717904     0.13522943
C     -1.30129324     3.33983360     0.01342622
C     -0.00786022     4.04796641    -0.19858200
C      1.17379477     3.42773657    -0.27038798
C      1.29334670     1.96656489    -0.14224364
O      2.35166556     1.38506832    -0.20302570
H     -1.99511536     1.35868101     0.28198665
H     -1.97779802     3.58658932    -0.82097049
H     -1.78539053     3.75324475     0.91311320
H     -0.07826475     5.12785980    -0.29480040
H      2.10102310     3.96998315    -0.42590153
      16
Molecule      12296 -1575.84507673   N=C1NCCCC1=O
N     -0.07230422     1.25585387     0.36804373
C      0.01189664     0.02976266     0.01866636
N      1.17518243    -0.68716852    -0.19646236
C      1.26297184    -1.96926825    -0.88551486
C      0.06414612    -2.84221975    -0.53253176
C     -1.23002800    -2.08733764    -0.85102135
C     -1.30255490    -0.75170243    -0.12633438
O     -2.33479325    -0.30700569     0.30293723
H      0.85359622     1.68758968     0.43477406
H      2.01717912    -0.12916751    -0.20002499
H      1.30760854    -1.83684658    -1.97960600
H      2.19662490    -2.45402139    -0.58246030
H      0.11226504    -3.77882738    -1.09596762
H      0.09831709    -3.09746725     0.53289331
H     -1.26680029    -1.87154781    -1.92961241
H     -2.12946513    -2.65609516    -0.60456055
      15
Molecule      12297 -1475.21577575   N=C1NCCNC1=O
N     -0.07439984     1.26720525    -0.21242877
C     -0.02808901     0.00984849    -0.02186909
N     -1.17327838    -0.75503364     0.08209290
C     -1.12995871    -2.03364753     0.76946645
C      0.00547373    -2.86171197     0.18110232
N      1.23565709    -2.08570118     0.23122580
C      1.30490720    -0.73645448     0.04846077
O      2.35648640    -0.13197326    -0.04046443
H      0.88622287     1.60214727    -0.31224868
H     -2.01009516    -0.19844581     0.19165571
H     -0.97931809    -1.92505529     1.85558942
H     -2.07960832    -2.55215950     0.61269963
H      0.14069158    -3.77742460     0.76400183
H     -0.24249741    -3.14783641    -0.85069003
H      2.12417149    -2.56394881     0.18565048
      14
Molecule      12298 -1404.76779770   N=C1NCCOC1=O
N     -0.09926055     1.20757224    -0.44983193
C     -0.04971598    -0.00999648    -0.08197981
N     -1.18641273    -0.74407730     0.16916709
C     -1.09596371    -1.96535257     0.94349246
C      0.04629357    -2.78273390     0.37308324
O      1.28148147    -2.04826031     0.40074025
C      1.28752848    -0.73559563     0.08524241
O      2.32838405    -0.15014411    -0.03094836
H      0.85385665     1.53634226    -0.60910499
H     -2.02593443    -0.18657129     0.24075673
H     -0.92667146    -1.78211222     2.01647141
H     -2.02821781    -2.52909021     0.84310238
H      0.22971271    -3.68361806     0.96151552
H     -0.17138201    -3.06877595    -0.66224602
      15
Molecule      12299 -1508.64383267   N=C1OCCCC1=O
N     -0.02338672     1.20446352     0.47607955
C      0.00596540     0.03833556    -0.01420531
O      1.18289145    -0.57275685    -0.33301836
C      1.19718638    -1.80371383    -1.06911312
C      0.13411226    -2.77100923    -0.57830442
C     -1.24084377    -2.13067220    -0.77413448
C     -1.31390653    -0.72567374    -0.19488620
O     -2.35743668    -0.21144733     0.11138186
H      0.92830886     1.57324006     0.54931285
H      1.05682582    -1.58623509    -2.13768489
H      2.20664135    -2.19903800    -0.93548647
H      0.20966900    -3.71388833    -1.12949538
H      0.31010950    -2.99654922     0.47987019
H     -1.45147493    -2.03594069    -1.84948025
H     -2.05877785    -2.71568200    -0.34629285
      14
Molecule      12300 -1401.57000945   N=C1OCCNC1=O
N     -0.03218417     1.23635347     0.35833977
C     -0.00026176     0.02638039     0.00189257
O      1.17612882    -0.61208422    -0.28705004
C      1.10854176    -1.88700009    -0.92821260
C      0.13884571    -2.79756519    -0.19977748
N     -1.14697258    -2.12789837    -0.15776091
C     -1.30510642    -0.77314027    -0.04303368
O     -2.38821007    -0.24016472     0.03177211
H      0.91457781     1.62395403     0.35429685
H      0.79761099    -1.76184613    -1.97351358
H      2.12457391    -2.28605370    -0.90610219
H      0.04029480    -3.74289171    -0.74272729
H      0.51867521    -3.02487239     0.80671276
H     -1.99971316    -2.66259924    -0.08340721
      14
Molecule      12301 -1383.47389138   N=C1OCCOC1=N
N      0.03189598     1.10030245     0.67852457
C      0.00422411    -0.00232229     0.06468335
O      1.12467996    -0.53455675    -0.51204548
C      0.99952458    -1.79868259    -1.16416133
C      0.12526040    -2.70439782    -0.33078122
O     -1.18281439    -2.13965302    -0.23623936
C     -1.28036769    -0.78876693    -0.04414617
N     -2.39785670    -0.20644886     0.02983048
H      0.97706424     1.48978737     0.64542293
H      0.56945735    -1.66842780    -2.16591305
H      2.01303766    -2.19474362    -1.26303474
H      0.00294779    -3.68618893    -0.79443505
H      0.55577709    -2.83535192     0.67068611
H     -3.15093480    -0.89291693    -0.05833056
      13
Molecule      12302 -1334.08889617   N=C1OCCOC1=O
N     -0.13176899     1.18489535    -0.48252327
C     -0.05538966     0.01232462    -0.02424826
O     -1.18936729    -0.62649450     0.35258057
C     -1.01430017    -1.84047685     1.07869065
C     -0.00380820    -2.71750862     0.38039637
O      1.26884941    -2.05267916     0.31999230
C      1.28382823    -0.72630745     0.08249332
O      2.32238727    -0.14219894    -0.05358820
H      0.81024861     1.49947089    -0.72019283
H     -0.69152043    -1.62447221     2.10587366
H     -1.99472017    -2.32035561     1.11304216
H      0.16784976    -3.64784113     0.92614865
H     -0.33415980    -2.95653899    -0.63707306
      13
Molecule      12303 -1318.80339302   N=C1OCOCC1=O
N      0.00631347     1.14045463     0.61779930
C      0.03370108     0.00683517     0.06183326
O      1.18704774    -0.58023612    -0.37201595
C      1.06695397    -1.81887333    -1.07414153
O      0.23671466    -2.70906007    -0.41114296
C     -1.10996701    -2.26597933    -0.45686287
C     -1.26178772    -0.78792942    -0.10256336
O     -2.34401105    -0.28316463     0.03070422
H      0.95061749     1.52975666     0.67520415
H      0.70531223    -1.61752388    -2.09636646
H      2.07089331    -2.24252091    -1.10131903
H     -1.54519115    -2.42166582    -1.45727834
H     -1.68251290    -2.86387039     0.25611569
      16
Molecule      12304 -1633.23960280   O=C1CCCCC1=O
O      0.01649434    -0.04091204     0.08797633
C     -0.02062072     1.16253584     0.04196853
C     -1.30309291     1.97779826     0.03745143
C     -1.26122304     3.13291837    -0.98021864
C     -0.02791433     4.01860561    -0.76802072
C      1.27433109     3.20880760    -0.90978297
C      1.29844043     1.98714758    -0.00625049
O      2.25545699     1.64076991     0.63867055
H     -2.14596564     1.30037698    -0.12306812
H     -1.41005318     2.40121910     1.04805125
H     -1.24865137     2.72330760    -1.99846705
H     -2.17674859     3.72664626    -0.89410135
H     -0.02274069     4.84410670    -1.48679547
H     -0.06935306     4.47322460     0.23016425
H      1.34818619     2.83695098    -1.94337140
H      2.16916393     3.80523035    -0.71317639
      15
Molecule      12305 -1526.95142143   O=C1CCCNC1=O
O      0.06708693    -0.07166263    -0.17687939
C     -0.00268812     1.12811261    -0.15320808
C     -1.31366424     1.89282871    -0.23657114
C     -1.14183030     3.21851805    -0.98572674
C     -0.07501907     4.06970192    -0.30264557
N      1.16289561     3.31621476    -0.14890115
C      1.30295435     1.96228482    -0.01001632
O      2.36990364     1.42606713     0.19548768
H     -2.06683201     1.24105341    -0.68618062
H     -1.63586504     2.09564941     0.79607145
H     -0.84551837     3.02536700    -2.02338375
H     -2.08604901     3.77020922    -1.01384021
H      0.13855932     4.96573163    -0.89407980
H     -0.44669820     4.41130877     0.67613559
H      2.02053566     3.82974347     0.00203330
      14
Molecule      12306 -1456.07108936   O=C1CCCOC1=O
O      0.03905138    -0.01721101     0.26266185
C     -0.03184211     1.15195270    -0.00166269
C     -1.33424762     1.86245960    -0.32192386
C     -1.09175528     3.13729822    -1.13163218
C     -0.05118202     3.98589689    -0.42140756
O      1.21268322     3.31064618    -0.28949811
C      1.28973238     1.98765547    -0.01996854
O      2.35083524     1.46876965     0.16563581
H     -2.00487196     1.15243081    -0.81306069
H     -1.79756395     2.11954099     0.64201926
H     -0.73616567     2.89347854    -2.13951062
H     -2.01641927     3.71214478    -1.24388047
H      0.17729037     4.90018294    -0.97304321
H     -0.40089647     4.27293646     0.57929615
      15
Molecule      12307 -1504.91015133   O=C1CCNCC1=O
O      0.00084935     0.02276119     0.38272791
C     -0.03683555     1.19993789     0.13345947
C     -1.32301942     1.99574404    -0.00047528
C     -1.19740002     3.15392102    -0.99890258
N     -0.04719014     3.96924758    -0.62386073
C      1.21707442     3.28272567    -0.86469007
C      1.30041249     1.98380864    -0.06977640
O      2.33631368     1.53202785     0.34142656
H     -2.13771673     1.30974807    -0.24766646
H     -1.52894280     2.42135229     0.99123321
H     -1.12161082     2.75141185    -2.02700284
H     -2.09821534     3.77279535    -0.95984093
H     -0.05763177     4.85313754    -1.11936688
H      1.36641583     2.99597991    -1.92738859
H      2.06068282     3.91552087    -0.57731954
      14
Molecule      12308 -1438.57675287   O=C1CCOCC1=O
O     -0.00813193     0.02085046     0.40858015
C     -0.04517721     1.19369359     0.14291391
C     -1.32567990     1.99664033    -0.00055265
C     -1.16261058     3.15677886    -0.99014784
O     -0.06425039     3.96898596    -0.61509989
C      1.17475144     3.32123363    -0.80910271
C      1.28763042     1.97536869    -0.09236322
O      2.34392960     1.50275090     0.23451670
H     -2.14687352     1.32398664    -0.26560099
H     -1.54852783     2.42150122     0.98792441
H     -1.02986751     2.77878174    -2.01730636
H     -2.04583974     3.79994423    -0.98158301
H      1.36031162     3.13181147    -1.88284751
H      1.96269593     3.98632641    -0.44775424
      12
Molecule      12309 -1265.51654393   O=C1COCOC1=O
O     -0.04587598     0.14158168     0.60911664
C     -0.04203705     1.23429379     0.11494525
C     -1.31276490     1.94260221    -0.34029616
O     -1.02497732     3.11568687    -1.08129341
C     -0.11443120     3.91471269    -0.41045637
O      1.19402201     3.32487008    -0.36469520
C      1.29684028     2.00474351    -0.08048903
O      2.35796562     1.46373056    -0.00141730
H     -1.89507723     1.27456478    -0.97926775
H     -1.91587917     2.17221005     0.55365194
H      0.00247031     4.84309545    -0.96885642
H     -0.43998761     4.12373800     0.62104281
      14
Molecule      12310 -1419.17729764   O=C1NCCNC1=O
O     -0.01697533    -0.03506941    -0.13991947
C     -0.02095495     1.16829707    -0.02572920
N     -1.16768024     1.90965719     0.09197134
C     -1.20673575     3.36138197     0.02993494
C     -0.02637563     3.91881643     0.81380748
N      1.19496335     3.29884053     0.32714127
C      1.30892765     1.96799539     0.02003722
O      2.36410419     1.43040744    -0.22234158
H     -2.01993123     1.38603339    -0.05136661
H     -1.16727406     3.72454708    -1.00742205
H     -2.14356210     3.70998043     0.47307349
H      0.04073150     4.99978853     0.66370345
H     -0.17487113     3.73484379     1.88789244
H      2.07695034     3.77357151     0.46051713
      13
Molecule      12311 -1349.33047366   O=C1NCCOC1=O
O     -0.01113518    -0.03777282     0.21058222
C     -0.03478272     1.16454799     0.09523446
N     -1.17836119     1.90507111     0.01686149
C     -1.18313568     3.34472228    -0.17034921
C      0.00008134     3.91501000     0.58744472
O      1.22762020     3.32250295     0.14467291
C      1.28836166     1.97391917    -0.00837744
O      2.32618642     1.43837341    -0.25143189
H     -2.03728014     1.37669270    -0.04025168
H     -1.12258017     3.62089832    -1.23257630
H     -2.11169188     3.76056541     0.23219046
H      0.10810723     4.98634668     0.40892241
H     -0.11950469     3.74455915     1.66421910
      12
Molecule      12312 -1279.07388600   O=C1OCCOC1=O
O     -0.06408731     0.19134513     0.69506746
C     -0.04645876     1.23053366     0.11040890
O     -1.17863129     1.77282988    -0.39326447
C     -1.06616680     3.02174677    -1.09028777
C     -0.10701726     3.93027095    -0.36198415
O      1.19982121     3.33883800    -0.33619279
C      1.28278375     2.00878688    -0.10452681
O      2.33635393     1.45179774    -0.06207721
H     -0.72816244     2.84265715    -2.11801321
H     -2.07258411     3.44471254    -1.11817983
H      0.00377809     4.88733119    -0.87609879
H     -0.44930580     4.11594925     0.66315088
      22
Molecule      12313 -2115.16624749   CC1=C(C)CCCC1
C     -0.01361652     1.56417173     0.18640479
C     -0.02163036     0.06835191    -0.00755805
C     -0.06006764    -0.55500653    -1.19575853
C     -0.15672240     0.13497888    -2.53356233
C     -0.01813035    -2.06758076    -1.31387888
C      0.41250031    -2.78437079    -0.03133093
C     -0.31282234    -2.18343648     1.17308370
C      0.02862720    -0.69654616     1.30240159
H      0.81815054     1.85618589     0.84129289
H      0.08528629     2.13079562    -0.73985654
H     -0.93010945     1.89935131     0.69056901
H     -0.32102387     1.21077249    -2.46668815
H      0.75235591    -0.03109749    -3.12725764
H     -0.98391190    -0.28855889    -3.11868884
H     -1.01161837    -2.42680237    -1.62610948
H      0.65358225    -2.33965972    -2.13967613
H      0.21692052    -3.85913794    -0.11469879
H      1.49600339    -2.67056782     0.10583625
H     -1.39620997    -2.30010605     1.03742001
H     -0.05230773    -2.71310070     2.09607568
H      1.03199758    -0.58132996     1.74230966
H     -0.65150869    -0.21608772     2.01915990
      20
Molecule      12314 -1923.81539254   CC1=C(C)COCC1
C      0.39637307     1.54390052     0.13109129
C      0.18815699     0.06047319    -0.02098629
C     -0.04409432    -0.57947805    -1.17478792
C     -0.20299835     0.05587022    -2.53068602
C     -0.17879028    -2.08828740    -1.21047938
O      0.21200596    -2.75398343    -0.03039381
C     -0.31051844    -2.12271831     1.12315924
C      0.27115826    -0.72060483     1.27493316
H      1.33690338     1.74219803     0.66180602
H      0.43542092     2.07999095    -0.81799742
H     -0.39975783     1.99149088     0.74080443
H      0.62889414    -0.21445897    -3.19461210
H     -1.11722925    -0.30640134    -3.01935283
H     -0.26226529     1.14408027    -2.49364541
H     -1.22240481    -2.35116452    -1.47367278
H      0.45331872    -2.49543885    -2.01024794
H     -1.41109430    -2.06916112     1.06483024
H     -0.04946146    -2.76143673     1.97195289
H      1.31738740    -0.78202785     1.60732698
H     -0.26753252    -0.18286212     2.06746342
      18
Molecule      12315 -1817.41488698   CC1=CCCCC1=O
C      0.01256544     1.51038270     0.05218592
C      0.00464949     0.00834439    -0.01688744
C     -0.04397740    -0.68144063    -1.16868164
C     -0.01844166    -2.18060874    -1.27231686
C      0.54438287    -2.83376471    -0.00517175
C     -0.10452467    -2.22860541     1.24317393
C      0.03337790    -0.71162204     1.28720481
O      0.12081117    -0.10776434     2.33901131
H      0.91112233     1.86977298     0.56398252
H     -0.02581107     1.95354220    -0.94617816
H     -0.83653432     1.87901106     0.63700175
H     -0.10904381    -0.13060784    -2.10617183
H     -1.04120589    -2.54317530    -1.46296458
H      0.56337037    -2.47779068    -2.15288382
H      0.39437799    -3.91786410    -0.03060633
H      1.62741505    -2.66298199     0.03256118
H     -1.18153575    -2.45376751     1.24632365
H      0.30692838    -2.63413685     2.17094787
      17
Molecule      12316 -1707.95464524   CC1=CCCNC1=O
C      0.01908239     1.49800507     0.06825547
C     -0.02432596    -0.00035316    -0.01303071
C     -1.14482726    -0.72800149     0.07079669
C     -1.14184405    -2.23151806     0.00927069
C      0.07279868    -2.73373397    -0.77064300
N      1.26803875    -2.04106400    -0.31163660
C      1.30559180    -0.67919889    -0.13240822
O      2.35810404    -0.06864216    -0.03542840
H      0.66453695     1.81967332     0.89106681
H      0.45131503     1.92722289    -0.84200793
H     -0.98137149     1.91399448     0.21170156
H     -2.10044533    -0.23093677     0.22390430
H     -1.13191654    -2.64118456     1.03009395
H     -2.05814594    -2.60077930    -0.46329920
H      0.21146502    -3.80844042    -0.62181701
H     -0.09311135    -2.56871072    -1.84732500
H      2.16980847    -2.44509329    -0.51940705
      17
Molecule      12317 -1691.45177371   CC1=CCCOC1=N
C      0.01714677     1.49955181    -0.08391724
C     -0.00878362    -0.00163941    -0.02487182
C     -1.13012240    -0.71653963     0.13570203
C     -1.11417781    -2.21741248     0.18067672
C      0.11755831    -2.72164962    -0.55743452
O      1.30699410    -2.06045605    -0.11339635
C      1.29920753    -0.69374189    -0.08470138
N      2.38685801    -0.03587072    -0.04388250
H      0.64298421     1.90802394     0.71452204
H      0.45787417     1.84592787    -1.02407887
H     -0.99272846     1.90868519     0.00475357
H     -2.08339994    -0.20672412     0.24867148
H     -1.11303956    -2.57274748     1.22099282
H     -2.01377652    -2.63327748    -0.28783234
H      0.29675284    -3.78568251    -0.38731948
H     -0.00221768    -2.55825038    -1.63727747
H      3.18016159    -0.67955252    -0.07679485
      16
Molecule      12318 -1639.63329678   CC1=CCCOC1=O
C      0.01715037     1.49725965    -0.10807393
C     -0.03312606    -0.00219293    -0.04638650
C     -1.15074277    -0.71691191     0.13213366
C     -1.12001719    -2.21675382     0.18658120
C      0.09295571    -2.71357262    -0.58576532
O      1.29741440    -2.04958029    -0.18048639
C      1.29012051    -0.69401658    -0.08289221
O      2.33652638    -0.10688153     0.02580322
H      0.66154598     1.89395040     0.68185827
H      0.44941126     1.83567462    -1.05576149
H     -0.98251887     1.92705759    -0.00668572
H     -2.10521337    -0.21145801     0.25965096
H     -1.08564646    -2.56145113     1.22987545
H     -2.02897752    -2.64425512    -0.25139500
H      0.28012289    -3.77714096    -0.42370897
H     -0.05645241    -2.54830130    -1.66100858
      17
Molecule      12319 -1688.56334763   CC1=CCNCC1=O
C      0.04977743     1.49902390     0.04917451
C      0.02892552    -0.00178328    -0.01985849
C     -0.06296849    -0.70188536    -1.16057301
C     -0.03585500    -2.19984229    -1.22458314
N      0.54647763    -2.76002934    -0.01424668
C     -0.08246801    -2.25054647     1.19715104
C      0.05248028    -0.73218580     1.27336340
O      0.09956863    -0.15367904     2.34044630
H      0.97235913     1.85066546     0.52267295
H     -0.02386295     1.94267667    -0.94692608
H     -0.77191082     1.87276795     0.66840009
H     -0.16716714    -0.18073098    -2.11001011
H     -1.06965448    -2.55513397    -1.42706913
H      0.56494303    -2.51616563    -2.08625983
H      0.50094760    -3.77219693    -0.03683054
H     -1.16641344    -2.47874354     1.27158889
H      0.39945639    -2.67850650     2.07943071
      16
Molecule      12320 -1622.66481323   CC1=CCOCC1=O
C      0.08568924     1.50514819     0.04744492
C      0.04491405     0.00560161    -0.02136760
C     -0.07942532    -0.70340589    -1.15343930
C     -0.06416647    -2.20373158    -1.18397593
O      0.51211440    -2.77375451    -0.02983762
C     -0.03183349    -2.25510882     1.16597609
C      0.07593366    -0.73411727     1.26483075
O      0.11021117    -0.17516722     2.34245216
H      1.02515172     1.84557670     0.49550545
H     -0.00963130     1.95027755    -0.94597856
H     -0.71464579     1.88623152     0.68945381
H     -0.20136392    -0.19930770    -2.11065907
H     -1.09413280    -2.58168515    -1.33921549
H      0.53093221    -2.55892460    -2.03255589
H     -1.09842395    -2.52739592     1.27401334
H      0.51366124    -2.70557466     1.99771172
      17
Molecule      12321 -1699.85412550   CC1=CNCCC1=O
C     -0.08049391     1.52207008    -0.00433418
C     -0.01609682     0.01947833    -0.00114576
C     -0.14162666    -0.72006826    -1.13417706
N     -0.07925208    -2.08720423    -1.18883881
C      0.54148724    -2.77292893    -0.06038708
C     -0.00417436    -2.19118557     1.24148634
C      0.12134511    -0.66374693     1.28536375
O      0.25300387    -0.07168114     2.34397008
H      0.84335511     1.95685404     0.39224385
H     -0.23690945     1.91257531    -1.01447634
H     -0.88985723     1.88597062     0.63792071
H     -0.32828814    -0.23632743    -2.09001477
H      0.09599767    -2.48273420    -2.09901634
H      0.33222953    -3.84381887    -0.13471289
H      1.63618863    -2.63930771    -0.08888343
H     -1.07153915    -2.43426427     1.33492580
H      0.50758247    -2.61361368     2.10883639
      16
Molecule      12322 -1585.43593145   NC1=NCCCC1=O
N      0.02335350     1.33058476     0.07216862
C     -0.06041005    -0.03256229     0.02685521
N     -1.18529902    -0.64517454     0.00604818
C     -1.21403153    -2.09938411     0.01202339
C      0.04745996    -2.78033690    -0.52861304
C      1.28407596    -2.20934631     0.17401103
C      1.30512830    -0.70509073     0.04257030
O      2.31717939    -0.04375909    -0.04245020
H      0.92284392     1.72776042    -0.14677535
H     -0.80501263     1.85339701    -0.15848981
H     -1.40244132    -2.43888751     1.04362886
H     -2.08918660    -2.41750444    -0.56600787
H     -0.01136161    -3.86511508    -0.39087671
H      0.12351535    -2.59687495    -1.60789017
H      1.23546019    -2.43845672     1.24954785
H      2.22931437    -2.61092733    -0.20026500
      15
Molecule      12323 -1478.72229866   NC1=NCCNC1=O
N      0.02586137     1.32125316    -0.03907182
C     -0.06686590    -0.03885894    -0.03713560
N     -1.18515745    -0.66154077    -0.02538863
C     -1.13536892    -2.11561733    -0.05050168
C      0.06945698    -2.67938681    -0.80232414
N      1.27758888    -2.02783452    -0.30721868
C      1.30758398    -0.69884848    -0.04320113
O      2.32180036    -0.06736424     0.20679149
H      0.92691112     1.68952474     0.22614851
H     -0.80000928     1.83845778     0.21431759
H     -1.13449394    -2.49725081     0.98197965
H     -2.05250377    -2.48921370    -0.51843978
H      0.15676650    -3.75774259    -0.64062513
H     -0.04817802    -2.51039302    -1.88286853
H      2.17758258    -2.47299615    -0.41295987
      15
Molecule      12324 -1462.11337804   NC1=NCCOC1=N
N      0.02384863     1.31290479    -0.24809040
C     -0.04513878    -0.04040373    -0.07897251
N     -1.16083105    -0.65768954     0.04632106
C     -1.09266668    -2.10627286     0.14643996
C      0.09839596    -2.67716287    -0.59977899
O      1.31939554    -2.05692740    -0.14960849
C      1.30163957    -0.71323228    -0.03491803
N      2.34556817    -0.02144182     0.17229005
H      0.91521890     1.73136823    -0.02792156
H     -0.81137910     1.82893642    -0.02140153
H     -1.05534007    -2.40979302     1.20353792
H     -2.01306549    -2.53565135    -0.26683652
H      0.23374074    -3.74686875    -0.42542762
H     -0.00662262    -2.50372592    -1.67854308
H      3.17380962    -0.61793356     0.21137285
      14
Molecule      12325 -1409.31598633   NC1=NCCOC1=O
N      0.01841336     1.31047341    -0.24757982
C     -0.07544760    -0.03987216    -0.08073366
N     -1.19146602    -0.65634912     0.02713100
C     -1.11300940    -2.10528596     0.12934815
C      0.09515771    -2.66782679    -0.59466179
O      1.31102105    -2.03847089    -0.13059544
C      1.28954496    -0.70720376     0.00656493
O      2.29155314    -0.08433762     0.25011246
H      0.90772347     1.71898132    -0.00433743
H     -0.81441677     1.84745943    -0.06514727
H     -1.09584622    -2.40466691     1.18787156
H     -2.02102076    -2.54259779    -0.30186281
H      0.23580620    -3.73591110    -0.41630186
H      0.01030238    -2.49752212    -1.67498600
      18
Molecule      12326 -1809.50638514   CC1C=CCCC1=O
C     -0.20204996     1.49858394     0.05304231
C      0.05075735    -0.02553090    -0.01927569
C      0.80091731    -0.41856124    -1.26740900
C      1.96694427    -1.06260784    -1.27660921
C      2.70476976    -1.45685738    -0.02501824
C      2.26244950    -0.60984198     1.18321282
C      0.75049478    -0.48804857     1.26143917
O      0.12749569    -0.71041591     2.27371939
H      0.73985878     2.05444388     0.10135196
H     -0.74263794     1.83627851    -0.83667192
H     -0.79880289     1.74364057     0.93553920
H     -0.93217569    -0.51474552    -0.01669161
H      0.31935257    -0.15927048    -2.20843195
H      2.42236607    -1.33467586    -2.22550993
H      2.53857041    -2.52321454     0.18506298
H      3.78572263    -1.35196730    -0.17288879
H      2.63350923    -1.00753126     2.13016675
H      2.66432612     0.40535540     1.05902460
      17
Molecule      12327 -1703.06258142   CC1C=CCNC1=O
C     -0.34039472     1.50667818     0.03674168
C      0.08293659     0.02463807    -0.02166691
C      0.83373715    -0.30084831    -1.28204508
C      2.03836000    -0.85909066    -1.30588650
C      2.78732202    -1.24646203    -0.07020345
N      2.05356231    -0.92688360     1.13939674
C      0.82505605    -0.34629519     1.26379289
O      0.33570447    -0.13099208     2.35930192
H      0.53439223     2.16348092    -0.00443920
H     -0.98979880     1.75351044    -0.80875007
H     -0.87675705     1.69857973     0.96746040
H     -0.84175518    -0.57067044     0.00423476
H      0.33834423    -0.04348225    -2.21580460
H      2.54108086    -1.06751353    -2.24546972
H      3.01021715    -2.32502679    -0.09904440
H      3.76612344    -0.74103721    -0.05924514
H      2.48320014    -1.14780603     2.02639384
      17
Molecule      12328 -1682.72813708   CC1C=CCOC1=N
C     -0.10258816     1.52453040     0.04136978
C      0.06558357    -0.01246797    -0.00258460
C      0.78088833    -0.44826174    -1.24841968
C      1.98952413    -0.99468586    -1.22385369
C      2.73306579    -1.24163880     0.04626958
O      2.07366743    -0.80177447     1.23520548
C      0.74410199    -0.49633571     1.26616854
N      0.09910734    -0.52169348     2.35577814
H      0.87223556     2.01998825     0.08446423
H     -0.62167269     1.87603473    -0.85613813
H     -0.68207501     1.81115123     0.92120586
H     -0.93985232    -0.44809107     0.01066633
H      0.27021255    -0.27400649    -2.19188161
H      2.49980176    -1.29601314    -2.13431007
H      2.94502978    -2.31556498     0.16139771
H      3.70599596    -0.73284494     0.02833257
H      0.70542911    -0.84020112     3.11444684
      16
Molecule      12329 -1632.46149106   CC1C=CCOC1=O
C     -0.25436752     1.52310700     0.00820562
C      0.14037879     0.03174196    -0.00516036
C      0.87478053    -0.35094319    -1.25639954
C      2.03966362    -0.98327486    -1.23513299
C      2.71487284    -1.38050432     0.03356413
O      2.05667052    -0.97721212     1.23820786
C      0.87969938    -0.31225935     1.28811574
O      0.43951727    -0.01250343     2.36547928
H      0.63257854     2.16120223    -0.05289265
H     -0.89638603     1.75112222    -0.84787342
H     -0.79033818     1.75814217     0.92878216
H     -0.79477582    -0.54541262     0.04965341
H      0.40769391    -0.07828446    -2.19945717
H      2.56192993    -1.25094345    -2.14918598
H      2.82752676    -2.47243320     0.08511798
H      3.72922324    -0.96144682     0.07868788
      15
Molecule      12330 -1507.58773424   CC1N=COCC1=O
C     -0.20394999     1.47612881     0.01460792
C      0.07332255    -0.03841575    -0.03219697
N      0.78892436    -0.37936545    -1.25740337
C      1.92088343    -0.93339436    -1.19973112
O      2.67065786    -1.28209166    -0.12694564
C      2.23384627    -0.82825613     1.15675748
C      0.75359127    -0.48011317     1.25496854
O      0.19261794    -0.51162472     2.32360671
H      0.73120411     2.04122538     0.08347865
H     -0.71386390     1.77611809    -0.90364384
H     -0.82830491     1.71896502     0.87723425
H     -0.89642121    -0.55148768    -0.06148958
H      2.44411749    -1.22004905    -2.10993844
H      2.47183909    -1.60672561     1.88441591
H      2.80619811     0.07244302     1.42412786
      17
Molecule      12331 -1703.87018611   CN1C=CCCC1=O
C      0.06546679     1.46073148    -0.01337552
N      0.00193515     0.00595727     0.01845087
C     -0.00557567    -0.69771865    -1.19682020
C     -0.32948571    -1.98717886    -1.29996185
C     -0.72112472    -2.75841448    -0.06917251
C     -0.01342477    -2.16677746     1.15765178
C     -0.07461750    -0.64544384     1.23872444
O     -0.12860293    -0.04569932     2.29533921
H      0.92088691     1.79044461    -0.61285772
H     -0.84824511     1.88803102    -0.44177160
H      0.17764032     1.81244795     1.01082965
H      0.26594521    -0.09307760    -2.05528591
H     -0.32407960    -2.46470582    -2.27190690
H     -1.81250842    -2.72117760     0.06840252
H     -0.46615666    -3.81838459    -0.16851747
H     -0.40851280    -2.55470638     2.09801861
H      1.05294088    -2.42904679     1.12001999
      16
Molecule      12332 -1590.49365777   CN1C=CCNC1=O
C     -0.00724904     1.49993545    -0.02270477
N      0.01216956     0.04699395    -0.00129111
C      0.09306622    -0.66774616    -1.19328525
C      0.09579865    -1.99851748    -1.26139825
C     -0.00097413    -2.83597164    -0.02254379
N      0.04342465    -1.98091885     1.15682599
C     -0.01033611    -0.61361242     1.22627361
O     -0.05860348    -0.02182175     2.29152566
H      0.90451819     1.89924120    -0.48244016
H     -0.87397015     1.87179783    -0.58106179
H     -0.06869346     1.84309662     1.00851723
H      0.15560425    -0.04759291    -2.08062896
H      0.15881480    -2.49683878    -2.21952120
H     -0.92812180    -3.43480490    -0.03061810
H      0.82588044    -3.56229084     0.01850888
H     -0.00282860    -2.41071528     2.06643149
      15
Molecule      12333 -1520.71209478   CN1C=CCOC1=O
C     -0.04174136     1.45909294    -0.04158318
N     -0.00126390     0.00798236     0.08326066
C     -1.19563122    -0.71591449     0.04503406
C     -1.22253051    -2.02509130     0.27827393
C      0.07234854    -2.68604158     0.62815590
O      1.19799673    -1.98511976     0.06447435
C      1.22931976    -0.63387135     0.00937714
O      2.27545088    -0.05525131    -0.14316565
H      0.98294970     1.82456514    -0.03811941
H     -0.52496434     1.75788345    -0.97933616
H     -0.59205931     1.89986790     0.79576648
H     -2.07362800    -0.13039452    -0.20248638
H     -2.13728714    -2.59904495     0.22536143
H      0.21839940    -2.75215133     1.71784118
H      0.14130442    -3.70079599     0.22705547
      15
Molecule      12334 -1510.28665246   NC1C=CCOC1=O
N      0.28924378     1.19132040     0.56041116
C     -0.08095626    -0.08342123    -0.04727462
C     -1.56664304    -0.18366344    -0.25021095
C     -2.07499486    -0.94322169    -1.21184411
C     -1.19177485    -1.70740825    -2.14675960
O      0.14037204    -1.18804417    -2.26984758
C      0.69780161    -0.37902399    -1.34407680
O      1.79015961     0.08052865    -1.54620833
H      1.30499360     1.24437466     0.57740807
H     -0.00175466     1.94481927    -0.05907032
H      0.22520205    -0.87365406     0.65864045
H     -2.18800058     0.37570927     0.44201509
H     -3.14541280    -1.05799724    -1.35097130
H     -1.11791747    -2.76229600    -1.84385556
H     -1.59745180    -1.69825625    -3.16400788
      16
Molecule      12335 -1619.66155291   OC1C=CCCC1=O
O     -0.00398336     1.41462150    -0.04615101
C      0.01177229    -0.02088287    -0.02149582
C      0.76664641    -0.54246058     1.17169466
C      0.16777231    -1.10455978     2.22458616
C     -1.31665597    -1.32801456     2.33819517
C     -2.11986309    -0.49443962     1.31605773
C     -1.43159415    -0.54817313    -0.03510042
O     -1.94893663    -0.97891137    -1.03683365
H     -0.00425804     1.71634040     0.86853235
H      0.48052996    -0.32976993    -0.96084135
H      1.84567729    -0.41042440     1.15566357
H      0.77346603    -1.44764329     3.06051197
H     -1.53049978    -2.39565872     2.18828229
H     -1.65215272    -1.10258487     3.35722068
H     -3.14817890    -0.84701410     1.21862753
H     -2.14245841     0.55193328     1.64560300
      15
Molecule      12336 -1517.29091316   OC1C=CCNC1=O
O      0.67130868     1.05291099    -0.54643167
C      0.19610914    -0.09862320     0.10465627
C      0.78870791    -0.23664930     1.47907418
C      0.12022209    -0.81174902     2.47189180
C     -1.29076792    -1.30373715     2.32023088
N     -1.93961424    -0.75886616     1.13473649
C     -1.33570089    -0.06017273     0.14397102
O     -1.94677239     0.56575063    -0.70922394
H     -0.08223569     1.35848959    -1.07713411
H      0.46215326    -1.00109753    -0.48113772
H      1.80535963     0.12283642     1.60219723
H      0.57402764    -0.96375731     3.44610688
H     -1.30538258    -2.40531460     2.29720732
H     -1.87792888    -1.01279838     3.20129757
H     -2.94875354    -0.72545763     1.11888936
      15
Molecule      12337 -1498.42421346   OC1C=CCOC1=N
O      0.44977069     0.87686387     0.70222907
C     -0.05944967    -0.21238055    -0.01445013
C     -1.53155272    -0.06589144    -0.30733878
C     -2.06897063    -0.79293613    -1.27995280
C     -1.19217615    -1.70694443    -2.08478264
O      0.15049531    -1.20557208    -2.25876785
C      0.69427530    -0.40284269    -1.32417560
N      1.79765786     0.20026968    -1.47745373
H      1.28070770     1.10562330     0.25171581
H      0.08156958    -1.14614773     0.56662574
H     -2.09207514     0.62701275     0.30997774
H     -3.12562227    -0.76260446    -1.52319650
H     -1.12561985    -2.70360326    -1.62405771
H     -1.57456795    -1.84216700    -3.09993629
H      2.21047864     0.02099127    -2.39181945
      14
Molecule      12338 -1446.76637895   OC1C=CCOC1=O
O      0.40765412     0.93924508     0.68433473
C     -0.06563511    -0.17534005    -0.01864458
C     -1.55302970    -0.11983051    -0.24765359
C     -2.07835135    -0.85003473    -1.22387878
C     -1.18062968    -1.66671775    -2.10627587
O      0.12535810    -1.07979380    -2.29975592
C      0.66324198    -0.29371381    -1.36025938
O      1.69169932     0.30181404    -1.56182746
H      1.22947211     1.19380772     0.23594097
H      0.16707463    -1.10647712     0.53667718
H     -2.13479151     0.50817984     0.41759044
H     -3.14436258    -0.88945895    -1.41989776
H     -1.03986127    -2.68224013    -1.70942529
H     -1.58993083    -1.76500945    -3.11485891
      18
Molecule      12339 -1810.88188589   CC1CC=CCC1=O
C     -0.02779779     1.55636421     0.00108368
C      0.09989304     0.03529090     0.01461945
C      0.79717409    -0.52453162    -1.24791958
C      1.07340557    -2.00087428    -1.15123170
C      1.12531494    -2.66053002     0.00435744
C      0.95436982    -1.99681210     1.34642842
C      0.81454018    -0.48001629     1.25925265
O      1.23641021     0.24970074     2.12612891
H      0.95889083     2.02877157    -0.00113118
H     -0.57230734     1.88987623    -0.88785395
H     -0.55626240     1.91477139     0.88751418
H     -0.90163939    -0.42177507     0.04182112
H      0.17184302    -0.31312057    -2.12387297
H      1.73604892     0.02309921    -1.42067304
H      1.23916269    -2.53470985    -2.08358020
H      1.32252822    -3.72960091     0.01393565
H      0.05737963    -2.38693727     1.85311662
H      1.79067438    -2.22037628     2.01830344
      17
Molecule      12340 -1707.64842062   CC1CC=CNC1=O
C     -0.06900679     1.55405607    -0.00190486
C      0.07834936     0.03291005    -0.00269873
C      0.74506998    -0.51120065    -1.28221079
C      1.03153682    -1.98499976    -1.17017296
C      1.28920112    -2.51502752     0.02578837
N      1.27425137    -1.74076740     1.19134066
C      0.78219296    -0.45427223     1.26866814
O      0.86141448     0.19215010     2.29392682
H      0.90805098     2.03960224    -0.09470694
H     -0.69132366     1.87838381    -0.84147991
H     -0.52116502     1.89806293     0.92960087
H     -0.92364505    -0.42140155     0.05582879
H      0.09676935    -0.30063109    -2.13939885
H      1.67998233     0.04072253    -1.47130266
H      1.05664348    -2.60860361    -2.05490896
H      1.52941015    -3.56064953     0.17859921
H      1.65684391    -2.10771579     2.04952940
      15
Molecule      12341 -1522.67243436   CC1CN=COC1=O
C     -0.09621726     1.50625329     0.07222256
C      0.02215447    -0.02828102    -0.03284308
C      0.84123927    -0.46896150    -1.25871148
N      2.27330211    -0.23855591    -1.10316343
C      2.72948141    -0.28615405     0.06728638
O      2.04572702    -0.55165514     1.23676746
C      0.65985525    -0.56984093     1.23069855
O      0.08921702    -0.95196415     2.20689142
H      0.88662068     1.98499986     0.10537315
H     -0.62950587     1.89322758    -0.80109243
H     -0.65061540     1.79269552     0.96944162
H     -0.98270589    -0.45645585    -0.07596478
H      0.68945294    -1.53808624    -1.46043647
H      0.49657019     0.06733853    -2.14860808
H      3.78360715    -0.14191358     0.28733896
      15
Molecule      12342 -1509.19227595   CC1OC=NCC1=O
C      0.65434541     1.39782665    -0.15868643
C     -0.07638619     0.07013649     0.06465692
O      0.04191048    -0.74872800    -1.11548892
C      0.97831938    -1.72472469    -1.13270448
N      1.67875081    -2.19821332    -0.19509103
C      1.47888558    -1.69539506     1.15346987
C      0.43427790    -0.60767279     1.33371962
O      0.04547299    -0.24218791     2.41663336
H      1.73086354     1.23838650    -0.27596420
H      0.27551966     1.87832044    -1.06400048
H      0.48756640     2.05843857     0.69557252
H     -1.14667776     0.25262593     0.19376152
H      1.07306758    -2.11808337    -2.14306510
H      1.21644897    -2.52711529     1.81864847
H      2.43213343    -1.30989135     1.54301584
      17
Molecule      12343 -1700.44272939   CN1CC=CCC1=O
C     -0.06240580     1.44550878    -0.10261673
N      0.02097998     0.00129595     0.03442330
C     -1.25065559    -0.67489225     0.23274538
C     -1.15077846    -2.15882242     0.37371482
C      0.00115191    -2.81516920     0.32025217
C      1.30803260    -2.11771261     0.11261012
C      1.25027353    -0.60104676    -0.03343007
O      2.28091761     0.02947674    -0.20395788
H      0.94472075     1.83333609    -0.24260357
H     -0.68497389     1.71672074    -0.96489537
H     -0.50879253     1.89340217     0.79443028
H     -1.74435313    -0.25201710     1.12428421
H     -1.92110140    -0.42876674    -0.60839387
H     -2.09147103    -2.67965895     0.52494217
H      0.02396099    -3.89648548     0.42797619
H      2.00226678    -2.32371592     0.93782361
H      1.82109900    -2.49630298    -0.78117440
      16
Molecule      12344 -1591.28682974   CN1CC=CNC1=O
C     -0.06237537     1.39612822     0.00905702
N      0.00303211    -0.05120139     0.00095239
C     -1.28780661    -0.74029112     0.00435591
C     -1.14454040    -2.23179231    -0.00415513
C      0.05969694    -2.79982902    -0.01476151
N      1.21912971    -2.04063449    -0.01811231
C      1.23769387    -0.65188775    -0.01017340
O      2.29564848    -0.04449468    -0.01381312
H      0.95269632     1.78879210     0.00423260
H     -0.60297590     1.76360011    -0.87360526
H     -0.59086378     1.75429422     0.90280958
H     -1.86438787    -0.40967704     0.88640411
H     -1.87404268    -0.40054566    -0.86783728
H     -2.04305864    -2.83392819    -0.00166614
H      0.20917459    -3.87299208    -0.02136313
H      2.13014794    -2.46534983    -0.02603378
      14
Molecule      12345 -1401.02846878   NC1CN=COC1=O
N     -0.07497939     1.47288637     0.11387809
C     -0.02603821     0.03483230    -0.06990044
C     -1.43044221    -0.58687550    -0.04325434
N     -1.41800474    -2.01752676    -0.31489392
C     -0.49012342    -2.46041741    -1.03768821
O      0.52094029    -1.75091014    -1.65920052
C      0.70564003    -0.42083471    -1.33155218
O      1.42352432     0.25280693    -2.00767236
H      0.87022532     1.84547329     0.11179776
H     -0.53087462     1.90040447    -0.68874520
H      0.53591105    -0.40227764     0.76894750
H     -1.88548315    -0.40777156     0.93354719
H     -2.07860468    -0.09529539    -0.78404299
H     -0.40406029    -3.51218834    -1.29496811
      16
Molecule      12346 -1626.82645603   OC1CC=CCC1=O
O      0.00706048     1.40900243     0.08513935
C     -0.02202928     0.01414282    -0.00707308
C     -1.46322066    -0.53364295    -0.05020890
C     -1.48593662    -2.00866705    -0.35053631
C     -0.49370723    -2.64624618    -0.97073068
C      0.75278074    -1.96198343    -1.47604917
C      0.73777098    -0.46530462    -1.23581483
O      1.28401116     0.33649450    -1.96291064
H      0.54231782     1.70153385    -0.67066793
H      0.47775374    -0.44209733     0.86634167
H     -1.94985946    -0.32063576     0.90730394
H     -2.02720669     0.02940355    -0.80659177
H     -2.36594357    -2.56539240    -0.03968083
H     -0.56377337    -3.71431976    -1.15832614
H      1.64394842    -2.37325130    -0.97680178
H      0.91084370    -2.13581548    -2.54673012
      15
Molecule      12347 -1522.90712291   OC1CC=CNC1=O
O      0.05626940     1.38912827     0.15657176
C     -0.00439795    -0.00271504     0.01901201
C     -1.44727434    -0.51835607     0.05495929
C     -1.47570583    -1.98343680    -0.29863267
C     -0.56419721    -2.49100383    -1.12957294
N      0.45312644    -1.69672105    -1.68664646
C      0.71214648    -0.42092817    -1.26977416
O      1.48368404     0.33155228    -1.83787561
H      0.73871279     1.67601770    -0.47143679
H      0.55115804    -0.50511644     0.83422977
H     -1.86882265    -0.33518744     1.04734803
H     -2.05271134     0.06768314    -0.65220828
H     -2.24684538    -2.62779524     0.10453231
H     -0.54478226    -3.52940068    -1.43694343
H      0.97038597    -2.02206893    -2.48970597
      15
Molecule      12348 -1458.22909443   OC1CN=CNC1=N
O     -0.01314404     1.40297986     0.09097795
C      0.01845749     0.00756272    -0.01031646
C     -1.39817127    -0.58146859     0.00320695
N     -1.42509721    -2.02606225    -0.22274016
C     -0.52320473    -2.49365578    -0.98041966
N      0.50028720    -1.76244382    -1.59088564
C      0.74739549    -0.44032420    -1.26687598
N      1.51059444     0.38439490    -1.86465108
H      0.64995894     1.72238973    -0.54221525
H      0.57506303    -0.43528321     0.83680252
H     -1.87574622    -0.35991726     0.96101715
H     -1.99886496    -0.08481831    -0.77215039
H     -0.50579958    -3.55505016    -1.22565086
H      1.05735011    -2.20591304    -2.30589720
H      1.96136187    -0.00130604    -2.69425243
      14
Molecule      12349 -1407.45040068   OC1CN=CNC1=O
O      0.04628685     1.38460657     0.19717560
C      0.02707971    -0.00566735     0.03205792
C     -1.40282817    -0.55822980     0.06238853
N     -1.47463433    -1.98314167    -0.26040976
C     -0.62438730    -2.41999326    -1.09141417
N      0.39026315    -1.66531113    -1.69757913
C      0.70466352    -0.39388059    -1.27704400
O      1.47141797     0.34288301    -1.86210019
H      0.72197426     1.71167094    -0.41623878
H      0.60649191    -0.50914134     0.82915389
H     -1.84162670    -0.39189476     1.04913679
H     -2.01896721     0.00082591    -0.65665846
H     -0.64849877    -3.46091638    -1.41045168
H      0.89113298    -2.03010680    -2.49591644
      13
Molecule      12350 -1336.89762855   OC1CN=COC1=O
O      0.48773489     0.55100262     0.96425436
C     -0.08690386    -0.24404307    -0.03231995
C     -1.55346434     0.12791071    -0.28572946
N     -2.09937051    -0.60136728    -1.42448014
C     -1.30384205    -0.92594498    -2.33998884
O      0.05349330    -0.63406682    -2.43401028
C      0.68283974    -0.12112364    -1.33417336
O      1.77474768     0.36331347    -1.42445676
H      1.36181347     0.80998637     0.63828522
H     -0.05311806    -1.31454516     0.24163077
H     -2.15172088    -0.08976053     0.60201994
H     -1.63568952     1.20711773    -0.47034545
H     -1.61556367    -1.46552035    -3.22880159
      22
Molecule      12351 -2110.11667880   CC1CC=CCC1C
C     -0.02585692     1.56045504    -0.04137176
C      0.05965212     0.03156567    -0.00576543
C      0.67362337    -0.53476221    -1.29878927
C      0.93982417    -2.01396961    -1.21071446
C      0.91916067    -2.69204219    -0.06380580
C      0.64299255    -2.05454478     1.27480976
C      0.79054682    -0.51893533     1.24308132
C      2.26924236    -0.10747135     1.33053111
H      0.96223424     2.02088219    -0.14675433
H     -0.63378368     1.89707727    -0.88827775
H     -0.48241678     1.95447060     0.87328138
H     -0.96878049    -0.35335117     0.05245021
H      0.00308811    -0.32752944    -2.14361705
H      1.60725805    -0.00283677    -1.53972063
H      1.15891967    -2.53257075    -2.14153763
H      1.10373886    -3.76407314    -0.06908521
H     -0.37126418    -2.32680831     1.60307973
H      1.31569557    -2.47903097     2.03171788
H      0.28248969    -0.11159595     2.12738050
H      2.85698490    -0.53519387     0.51230793
H      2.39422261     0.97896613     1.30559343
H      2.70694280    -0.46480925     2.26856407
      20
Molecule      12352 -1926.33358804   CC1CC=CCC1O
C      0.01536254     1.56841142     0.00945354
C      0.03893213     0.03859241     0.01037140
C      0.72682631    -0.52273450    -1.24866539
C      1.04848717    -1.99103798    -1.13925985
C      0.98253738    -2.67760184     0.00281872
C      0.59425001    -2.05144324     1.32039533
C      0.72301191    -0.52270329     1.27327160
O      2.09050072    -0.12054357     1.35036803
H      1.03206771     1.96074054     0.10656889
H     -0.41966271     1.96042173    -0.91608257
H     -0.57486499     1.95585356     0.84688154
H     -0.99521229    -0.33344397     0.02126436
H      0.09247849    -0.34585118    -2.12655434
H      1.64996803     0.04306750    -1.44821932
H      1.35396677    -2.49571588    -2.05328403
H      1.22016698    -3.73872543     0.00824962
H     -0.43472962    -2.33452839     1.58433280
H      1.22985512    -2.43470119     2.12775024
H      0.25407743    -0.08660748     2.16264676
H      2.58194947    -0.66196458     0.72221728
      19
Molecule      12353 -1814.19890095   CC1CN=COC1C
C     -0.04863461     1.54653947    -0.04355966
C      0.05608930     0.02059587    -0.00570502
C      0.69714758    -0.56269333    -1.27215478
N      0.95514869    -1.99617579    -1.18945305
C      0.98625252    -2.52284338    -0.04048763
O      0.85144686    -1.95272354     1.18134360
C      0.81259894    -0.50704193     1.22382106
C      2.23607853     0.01772780     1.40603329
H      0.93138207     2.01585033    -0.17659468
H     -0.68232243     1.86585159    -0.87700368
H     -0.48893623     1.94260819     0.87816921
H     -0.95871548    -0.39294955     0.06584756
H      0.04632942    -0.38520936    -2.13638945
H      1.64029727    -0.04584796    -1.50141299
H      1.13233730    -3.59603568     0.07312121
H      0.23499889    -0.28331764     2.12718484
H      2.85288523    -0.17038283     0.52241571
H      2.23204556     1.09342059     1.60261083
H      2.70358208    -0.48283876     2.25795081
      17
Molecule      12354 -1629.17898903   CC1OC=NCC1O
C      0.02735923     1.54172974    -0.04429090
C      0.01780788     0.02797821     0.05362237
O      0.64880173    -0.47756238    -1.14970547
C      1.11826661    -1.74594066    -1.10334279
N      1.20121787    -2.54051601    -0.12168974
C      0.75392867    -2.05871828     1.18649636
C      0.74520035    -0.53102998     1.28518268
O      2.05822369    -0.00090468     1.40291706
H      1.05206555     1.91402366     0.01470564
H     -0.42124333     1.86565096    -0.98677603
H     -0.54703301     1.97271531     0.78145527
H     -1.01498735    -0.34728449     0.06000125
H      1.46789186    -2.04583180    -2.09026641
H     -0.24507588    -2.46349974     1.39382297
H      1.42330881    -2.46689885     1.95106557
H      0.21363198    -0.20629391     2.18619937
H      2.61144944    -0.42665081     0.73819843
      18
Molecule      12355 -1741.71590969   OC1CC=CCC1O
O      0.03337222     1.43163368     0.02136677
C      0.04070133     0.01637977    -0.00802799
C      0.80167154    -0.56701547     1.19802014
C      0.52465415    -2.03177689     1.41812256
C     -0.46537415    -2.69454504     0.81800375
C     -1.42039234    -2.05189924    -0.15756287
C     -1.39530548    -0.52402663    -0.05884054
O     -2.11560835    -0.04397507     1.08319442
H     -0.66077581     1.66856388     0.65120613
H      0.55470266    -0.27140841    -0.93316512
H      1.87586731    -0.39263248     1.06951184
H      0.52578818     0.00545548     2.09615861
H      1.17490487    -2.55515585     2.11543842
H     -0.60689888    -3.75303576     1.02179662
H     -1.17135732    -2.35931339    -1.18317478
H     -2.44580986    -2.40008062     0.01731512
H     -1.90594904    -0.07640905    -0.91717019
H     -1.85707406    -0.58921743     1.83567819
      18
Molecule      12356 -1812.80896747   CC1CCC=CC1=O
C     -0.20851809     1.50571164     0.07491474
C      0.02840304    -0.01446024    -0.02296381
C      0.80384978    -0.42757776    -1.28589698
C      2.27303702     0.01630550    -1.24715610
C      2.91766012    -0.29910569     0.07213732
C      2.22338891    -0.54831614     1.19048592
C      0.74646217    -0.48585521     1.24406331
O      0.13542433    -0.74450166     2.26281821
H      0.73226606     2.06365489     0.12721181
H     -0.76582339     1.86374873    -0.79673697
H     -0.78605017     1.74019162     0.97298053
H     -0.94969109    -0.50653163    -0.01868861
H      0.77644045    -1.52055726    -1.37293647
H      0.30919117    -0.02741407    -2.17806485
H      2.83705927    -0.46242113    -2.05637270
H      2.36202405     1.09668544    -1.43565305
H      4.00548274    -0.31656509     0.10144217
H      2.71464933    -0.79009566     2.12811920
      17
Molecule      12357 -1698.32990500   CC1CNC=CC1=O
C     -0.13319204     1.52980745    -0.01210188
C      0.04995293     0.01375936     0.01808879
C      0.75320075    -0.50700574    -1.23995656
N      0.95370464    -1.94920953    -1.15307260
C      1.43561441    -2.44821293     0.01988880
C      1.42048419    -1.76316031     1.19105688
C      0.78912176    -0.45568300     1.29144313
O      0.76547833     0.20883855     2.31394187
H      0.82671500     2.03679038    -0.16079219
H     -0.80775643     1.83211077    -0.81936220
H     -0.53924632     1.87180464     0.94086466
H     -0.93886157    -0.46856657     0.06873790
H      0.16203173    -0.28448950    -2.13322554
H      1.72529968     0.00544051    -1.34409132
H      1.23392487    -2.42093706    -1.99770916
H      1.82787237    -3.45991284    -0.03638890
H      1.82098759    -2.20729868     2.09309901
      17
Molecule      12358 -1685.73390743   CC1NCC=CC1=O
C     -0.20287737     1.50463573     0.08217581
C      0.04048838    -0.00804789    -0.03000217
N      0.76163313    -0.34734160    -1.26639023
C      2.17766042     0.01503337    -1.24542198
C      2.88571148    -0.28909188     0.04814421
C      2.22051916    -0.57237227     1.17531069
C      0.74409797    -0.51261568     1.23758366
O      0.12550033    -0.79546740     2.24498200
H      0.73552976     2.06007307     0.18151353
H     -0.72188928     1.86270170    -0.81071063
H     -0.81260945     1.71853983     0.96352617
H     -0.93227727    -0.50785302    -0.06949509
H      0.69497959    -1.35041336    -1.40682906
H      2.67816035    -0.49937366    -2.07387329
H      2.28877604     1.08859906    -1.46519837
H      3.97418134    -0.25743496     0.04075432
H      2.72706882    -0.81647116     2.10421916
      16
Molecule      12359 -1620.57583421   CC1OCC=CC1=O
C     -0.21546974     1.51195678     0.07220998
C      0.05313375     0.00518813    -0.03906139
O      0.76096257    -0.35310025    -1.22372986
C      2.12571125    -0.00123722    -1.25169180
C      2.86010055    -0.35772805     0.00447204
C      2.21666649    -0.64212570     1.14222984
C      0.75149506    -0.50540569     1.22615350
O      0.12565672    -0.70899462     2.24678400
H      0.71151359     2.08179718     0.19488418
H     -0.72664422     1.86649481    -0.82677254
H     -0.84793277     1.70594495     0.94232678
H     -0.90145970    -0.52300458    -0.11424463
H      2.55837314    -0.53935072    -2.10336757
H      2.26969479     1.07485191    -1.46337730
H      3.94656800    -0.36820109    -0.04824976
H      2.73183394    -0.92467783     2.05467011
      17
Molecule      12360 -1701.22648871   CN1CCC=CC1=O
C     -0.03285485     1.45123886     0.02789114
N      0.02063724     0.01332354    -0.16345924
C     -1.23844428    -0.71744526    -0.06180636
C     -1.17870272    -2.06347843    -0.78432651
C      0.09156506    -2.79032484    -0.44434406
C      1.17704519    -2.11876526    -0.05905706
C      1.22480138    -0.63413060     0.01354553
O      2.28111929    -0.04181343     0.18020495
H      0.98088715     1.84210135    -0.04594472
H     -0.66560674     1.91133658    -0.73895337
H     -0.44151455     1.71374259     1.01453914
H     -1.50172879    -0.87972810     0.99678930
H     -2.02755183    -0.09333476    -0.49301359
H     -2.05646401    -2.65935164    -0.51246758
H     -1.23096485    -1.91599904    -1.87296642
H      0.11636268    -3.87124054    -0.55564189
H      2.11986511    -2.60341748     0.16622827
      16
Molecule      12361 -1626.04897180   OC1CCC=CC1=O
O      0.13892549     1.30967581     0.06210975
C     -0.04021504    -0.10679537     0.01954651
C     -1.53624842    -0.38547752    -0.03706084
C     -2.15070761     0.09067471    -1.36012157
C     -1.35252510    -0.36551574    -2.54635992
C     -0.05907615    -0.71174784    -2.47697631
C      0.70388639    -0.63104278    -1.22050365
O      1.89487974    -0.87576731    -1.15782976
H      1.08832016     1.47703138     0.04585416
H      0.41206537    -0.58136464     0.90127956
H     -1.68681046    -1.46667730     0.06552364
H     -2.02624048     0.09670949     0.81444805
H     -3.18598603    -0.25612188    -1.45136620
H     -2.19751391     1.18837586    -1.37366980
H     -1.86137797    -0.39165621    -3.50783140
H      0.49903847    -1.03241134    -3.35120205
      15
Molecule      12362 -1514.76707007   OC1CNC=CC1=O
O      0.07613633     1.35956526     0.19983008
C      0.02195904    -0.02477846     0.01989366
C     -1.42566501    -0.51401864     0.01883611
N     -1.43836231    -1.94795916    -0.25916626
C     -0.63642647    -2.43062362    -1.24270970
C      0.39038844    -1.73182588    -1.80139427
C      0.71793410    -0.41916413    -1.29767000
O      1.50645891     0.37556308    -1.79270466
H      0.74518072     1.65190532    -0.44472897
H      0.56270832    -0.55579387     0.82637478
H     -1.89516944    -0.32560096     0.98718250
H     -1.98573125     0.04041359    -0.75066011
H     -2.28855091    -2.45096274    -0.06587338
H     -0.86650499    -3.44129759    -1.56788530
H      0.97192171    -2.15538615    -2.60926872
      20
Molecule      12363 -1924.77297199   CC1C=CCCC1O
C     -0.13378326     1.57698755    -0.01060870
C      0.02203491     0.04401335     0.02467740
C      0.69177981    -0.46606396    -1.22917633
C      1.92758873    -0.96274215    -1.27517449
C      2.82308580    -1.08731074    -0.07002272
C      2.28775472    -0.28147459     1.12363104
C      0.77391150    -0.46816481     1.26657008
O      0.24841529     0.20399012     2.40460210
H      0.83878806     2.07694370    -0.04877988
H     -0.69223653     1.87833133    -0.90288213
H     -0.66872949     1.93037000     0.87269791
H     -0.99211700    -0.37666353     0.06652989
H      0.10801441    -0.39559665    -2.14476397
H      2.33177715    -1.31074266    -2.22316831
H      2.92024460    -2.14879628     0.20339517
H      3.83955359    -0.76048089    -0.32241745
H      2.78876228    -0.59455455     2.04875133
H      2.50674456     0.78390800     0.99064447
H      0.57306212    -1.55031441     1.34720070
H      0.72849011    -0.10660282     3.17859052
      22
Molecule      12364 -2110.09157842   CC1CCC=CC1C
C     -0.05283982     1.56571710    -0.05804518
C      0.05318806     0.03801758    -0.02087076
C      0.67431055    -0.52712156    -1.30870921
C      0.57762493    -2.05830170    -1.34986873
C      0.92925318    -2.67954633    -0.02413887
C      1.02660094    -1.98873993     1.11114642
C      0.79894764    -0.49949112     1.22813820
C      2.12798878     0.21851107     1.54218798
H      0.92233956     2.03655061    -0.22109025
H     -0.71134633     1.88598717    -0.87251152
H     -0.46289924     1.96333247     0.87715098
H     -0.96950106    -0.36178486     0.04243203
H      0.17958721    -0.09393201    -2.18576123
H      1.72799124    -0.22538582    -1.36818346
H     -0.44042207    -2.36406021    -1.63599314
H      1.23095599    -2.46146312    -2.13442603
H      1.10287737    -3.75358580    -0.01500806
H      1.30385205    -2.50379916     2.02940051
H      0.14236895    -0.33151993     2.09510474
H      2.82218223     0.16441510     0.69747593
H      1.97075493     1.27197744     1.79091560
H      2.62123299    -0.25376506     2.39818038
      20
Molecule      12365 -1925.60128449   CC1CCC=CC1O
C     -0.02248355     1.57560333     0.00653082
C      0.04276037     0.04702299    -0.00672569
C      0.73711667    -0.50417791    -1.26081281
C      0.64360579    -2.03462393    -1.31559684
C      0.95245027    -2.66641313     0.01573958
C      0.97647941    -1.99104955     1.16597837
C      0.72664129    -0.50750410     1.26213860
O      1.94693928     0.17840297     1.57922032
H      0.98214330     2.00636837     0.02243441
H     -0.54874294     1.95124750    -0.87714552
H     -0.55002542     1.94195741     0.89389319
H     -0.98489082    -0.34623492     0.00399740
H      0.30169412    -0.06338182    -2.16403930
H      1.79332397    -0.20011143    -1.24871231
H     -0.36687036    -2.33726266    -1.63082249
H      1.31775585    -2.43694318    -2.08210253
H      1.15413936    -3.73575256     0.01732449
H      1.22845260    -2.49686501     2.09482436
H      0.07664310    -0.29975953     2.12152623
H      2.63902523    -0.20967106     1.03382254
      19
Molecule      12366 -1812.51843059   CC1COC=NC1C
C     -0.09990954     1.60482527    -0.08394889
C      0.01210425     0.07544261    -0.01069454
C      0.74681086    -0.49089617    -1.22658788
O      2.13579038    -0.11977124    -1.22546492
C      2.72581930    -0.08387988    -0.00623629
N      2.21310969    -0.23353328     1.13880926
C      0.76262356    -0.44706759     1.23783403
C      0.26958890     0.13504171     2.56344144
H      0.88151132     2.08540481    -0.03592329
H     -0.57431558     1.90882889    -1.02293912
H     -0.70552298     1.99879822     0.73583200
H     -0.99990342    -0.34926197    -0.01408958
H      0.68505970    -1.58651052    -1.24255418
H      0.34253641    -0.10893643    -2.16772034
H      3.79043697     0.11500643    -0.12055462
H      0.60191918    -1.53439895     1.28241612
H      0.47214551     1.20770315     2.62571817
H     -0.80703342    -0.02441846     2.68745344
H      0.79259148    -0.34737722     3.39313006
      17
Molecule      12367 -1627.13770073   CC1N=COCC1O
C     -0.04188798     1.55005981     0.01318107
C      0.09956957     0.02890055     0.00570611
N      0.82475235    -0.38897791    -1.20525612
C      1.54134934    -1.42973404    -1.15205410
O      1.76030593    -2.27662878    -0.11689206
C      1.01038832    -2.01584524     1.08369303
C      0.77978713    -0.51888823     1.27391078
O      1.99510789     0.14929036     1.57946802
H      0.93599132     2.02814276     0.10751991
H     -0.50325239     1.88355305    -0.91930576
H     -0.66223745     1.87762910     0.85368401
H     -0.90783966    -0.40816262    -0.04725075
H      2.11311318    -1.75871127    -2.01861838
H      0.05672301    -2.55511376     1.02675120
H      1.60552124    -2.42551085     1.90217642
H      0.13558789    -0.36779467     2.14663803
H      2.55713244     0.12026583     0.79677130
      20
Molecule      12368 -1921.44905433   CC1OCC=CC1C
C     -0.09399867     1.51759058    -0.09825786
C      0.03831206     0.00593847     0.01054110
O      0.68322026    -0.44438244    -1.17966978
C      0.61977223    -1.84728231    -1.34139594
C      0.92328571    -2.60183324    -0.07772524
C      1.01860426    -1.98901520     1.09930700
C      0.81020070    -0.49994076     1.24849521
C      2.15306378     0.21759659     1.47758248
H      0.88252895     1.98772853    -0.24033791
H     -0.72104482     1.77711199    -0.95539360
H     -0.55223776     1.93133905     0.80558609
H     -0.97272997    -0.43501477     0.05395856
H     -0.37313300    -2.14764720    -1.72744203
H      1.34730553    -2.09875754    -2.12304442
H      1.05677915    -3.67659358    -0.17118500
H      1.26728297    -2.55189952     1.99603697
H      0.17290549    -0.32651581     2.12768551
H      2.75869896     0.17926875     0.56754762
H      2.01200662     1.26533120     1.75909725
H      2.71824532    -0.26883230     2.27897665
      18
Molecule      12369 -1736.57284208   CC1OCC=CC1O
C     -0.03324568     1.53066356    -0.02974693
C      0.04386386     0.01454767     0.02935033
O      0.77749707    -0.42815501    -1.11583931
C      0.68299801    -1.82651389    -1.30249989
C      0.94363855    -2.60237345    -0.04115767
C      0.97243836    -2.00864478     1.15034265
C      0.74146263    -0.52210197     1.29132282
O      1.96777882     0.15780337     1.55748527
H      0.96595450     1.96521313     0.03965248
H     -0.49726017     1.84726412    -0.96717631
H     -0.62927576     1.91316017     0.80446281
H     -0.97357653    -0.41184221    -0.00662002
H     -0.31048763    -2.09495372    -1.70973174
H      1.41851669    -2.08683274    -2.07288919
H      1.10681804    -3.67200109    -0.14808320
H      1.20218993    -2.56652985     2.05341306
H      0.10915359    -0.31794335     2.16349450
H      2.53387887    -0.01319452     0.79473484
      18
Molecule      12370 -1741.84894170   OC1CCC=CC1O
O      0.04238872     1.43756178     0.03183065
C      0.00948789     0.02509981     0.02416672
C     -1.42247262    -0.52170206     0.02875611
C     -1.41884044    -2.05454245     0.10794376
C     -0.43005573    -2.66236699    -0.85108175
C      0.56214126    -1.97899389    -1.42565041
C      0.79638010    -0.51309244    -1.18762447
O      0.47598397     0.26531178    -2.35927968
H      0.02800399     1.69305329    -0.90161922
H      0.51807669    -0.31237415     0.93768425
H     -1.97631700    -0.08153004     0.86257992
H     -1.92863735    -0.19855841    -0.89126346
H     -1.17153330    -2.37803062     1.13034102
H     -2.42050406    -2.45626678    -0.08723211
H     -0.54150569    -3.72295067    -1.06685291
H      1.23868785    -2.47005178    -2.12054298
H      1.86201081    -0.31638945    -1.02509037
H     -0.31936611    -0.11680598    -2.74651244
      20
Molecule      12371 -1928.46586522   CC1=CCCCC1O
C     -0.03870354     1.54447852     0.08151519
C     -0.02450669     0.04218414    -0.00967209
C     -0.01757956    -0.61606064    -1.17346803
C      0.01862937    -2.11576290    -1.31419432
C      0.43745242    -2.80886517    -0.01227479
C     -0.29851897    -2.18772745     1.17806837
C      0.02437492    -0.69378436     1.31603798
O      1.28889595    -0.47437184     1.96062137
H      0.79465613     1.89791580     0.69875376
H      0.03118780     2.01328773    -0.90369347
H     -0.95778403     1.90112111     0.56486453
H     -0.05124335    -0.04412517    -2.09981910
H     -0.97529758    -2.47426463    -1.62457595
H      0.69429622    -2.39346810    -2.13289785
H      0.24721130    -3.88523045    -0.07067802
H      1.52091070    -2.69465196     0.12945494
H     -1.38135417    -2.30476037     1.03782399
H     -0.03429438    -2.68615107     2.11581635
H     -0.69746889    -0.23807026     2.00511367
H      1.97483468    -0.69829374     1.32234345
      18
Molecule      12372 -1737.26184748   CC1=CCOCC1O
C     -0.00234251     1.52358608     0.08726859
C     -0.01696376     0.02419687     0.00659483
C     -0.00109544    -0.66284621    -1.13720248
C      0.05252838    -2.16565804    -1.18422801
O      0.37642677    -2.74808509     0.06575339
C     -0.39759455    -2.18396020     1.11450179
C      0.00950547    -0.72765516     1.32609989
O      1.29822780    -0.63543145     1.93527733
H      0.84705533     1.85877153     0.69342605
H      0.07023639     1.98502223    -0.90122502
H     -0.90830298     1.90278811     0.57756032
H     -0.02210190    -0.14998957    -2.09678487
H     -0.90974485    -2.56860856    -1.55330690
H      0.82443987    -2.50070672    -1.88687437
H     -1.47439624    -2.25865791     0.88987851
H     -0.18194786    -2.76855015     2.01267995
H     -0.67769404    -0.25678756     2.03999799
H      1.89306086    -1.13265243     1.35995299
      22
Molecule      12373 -2113.37659049   CC1CCCC=C1C
C     -0.01399523     1.57407196    -0.03525146
C      0.03843913     0.03701156     0.02680142
C      0.65317594    -0.52230098    -1.26884736
C      0.96985543    -2.01484192    -1.16180665
C      1.98609404    -2.25870554    -0.03994917
C      1.62822960    -1.49486854     1.20720055
C      0.75745854    -0.48196489     1.26571813
C      0.41271556     0.16510834     2.58375451
H      0.99540688     2.00102419    -0.02685742
H     -0.50550976     1.89807056    -0.95870495
H     -0.56890025     2.00492017     0.80231418
H     -1.00479793    -0.31537158     0.08898571
H     -0.02596323    -0.32610514    -2.10678314
H      1.58060320     0.02645887    -1.48571673
H      0.04713588    -2.56738691    -0.94149826
H      1.34901382    -2.39991464    -2.11471159
H      2.05123196    -3.32956811     0.19148517
H      2.99437044    -1.97284948    -0.37745761
H      2.11254146    -1.81882953     2.12724797
H      0.89375959    -0.35565214     3.41604942
H      0.72109307     1.21648945     2.62274854
H     -0.67127324     0.15334540     2.76036090
      20
Molecule      12374 -1921.68123284   CC1COCC=C1C
C     -0.05500982     1.55322809    -0.04231086
C      0.03160489     0.02018316     0.03135337
C      0.71820777    -0.52060611    -1.23056485
O      0.97585468    -1.90725822    -1.14861363
C      1.91143005    -2.20941224    -0.13273146
C      1.62914073    -1.49434454     1.15862884
C      0.75807993    -0.48888399     1.26681657
C      0.43739232     0.14602206     2.59384757
H      0.94161900     2.00765012    -0.00931324
H     -0.53348997     1.86411598    -0.97733789
H     -0.64186583     1.96925952     0.78045705
H     -0.99610613    -0.37347728     0.05552504
H      0.08194480    -0.37649052    -2.10938230
H      1.65697048     0.03603063    -1.40020261
H      1.86109464    -3.29510652     0.01499339
H      2.93967948    -1.98539656    -0.47622541
H      2.16681521    -1.85417151     2.03354053
H      0.95721198    -0.36257260     3.41016962
H      0.71809657     1.20534579     2.62302398
H     -0.64001625     0.10384447     2.80190943
      20
Molecule      12375 -1924.44227450   CC1OCCC=C1C
C      0.05790298     1.54562868    -0.08526297
C      0.04113957     0.02120956     0.03640703
O      0.59386728    -0.46724981    -1.17757932
C      0.90387246    -1.84750920    -1.14852790
C      2.01906140    -2.12560995    -0.14206985
C      1.68252893    -1.45945837     1.16419882
C      0.76588135    -0.49490628     1.26896910
C      0.36782327     0.09983701     2.59337647
H      1.08728822     1.91615431    -0.08691911
H     -0.41522691     1.83582364    -1.02685322
H     -0.48686045     2.01760584     0.73603311
H     -1.01526880    -0.30680732     0.10790758
H      0.00972170    -2.43695640    -0.88484748
H      1.19790444    -2.11696529    -2.16717133
H      2.13509668    -3.20794333    -0.00084044
H      2.97921579    -1.76033563    -0.53223251
H      2.19757123    -1.80774770     2.05724501
H      0.85068062    -0.42794253     3.42006939
H      0.63716245     1.16005106     2.66676616
H     -0.71806196     0.04200668     2.74495410
      20
Molecule      12376 -1944.22200047   CC1CCCCC1=O
C     -0.09295562     1.54980540     0.01339904
C      0.06129128     0.03035640     0.02249717
C      0.75345266    -0.51224760    -1.25118926
C      0.92540758    -2.03576748    -1.22080504
C      1.71045877    -2.47969932     0.01928375
C      1.04403158    -1.97122846     1.31340234
C      0.80630200    -0.46748897     1.26283596
O      1.18869428     0.27730594     2.13648214
H      0.88482625     2.03918589    -0.02735103
H     -0.67592525     1.87284472    -0.85476981
H     -0.59208892     1.90028324     0.91968234
H     -0.93607452    -0.43628180     0.06655292
H      0.17424706    -0.20719154    -2.13003810
H      1.73831387    -0.03454905    -1.34834743
H     -0.06314618    -2.51544219    -1.21891691
H      1.43399429    -2.37405385    -2.13032205
H      1.79986538    -3.57065729     0.05307282
H      2.73285678    -2.08371169    -0.03645877
H      0.06772992    -2.46321213     1.42893816
H      1.64054194    -2.19784818     2.20024696
      19
Molecule      12377 -1836.20503052   CC1CCCNC1=O
C     -0.09239170     1.55119760     0.00308961
C      0.06941999     0.02854653    -0.00262174
C      0.73593483    -0.50026600    -1.28174761
C      1.00531022    -2.00156431    -1.17222286
C      1.96271484    -2.27239398    -0.01428698
N      1.52408979    -1.58339555     1.19216625
C      0.77435037    -0.44077395     1.27857516
O      0.63276245     0.13710456     2.34251625
H      0.87863358     2.04802697    -0.09814644
H     -0.72542226     1.87302893    -0.82973159
H     -0.53914420     1.88120932     0.94181977
H     -0.93386328    -0.42020498     0.05950086
H      0.09952920    -0.27983077    -2.14566659
H      1.68311073     0.03143385    -1.44931383
H      0.06189009    -2.53488852    -1.00206329
H      1.43963897    -2.39731896    -2.09569821
H      2.02010207    -3.34635914     0.19599332
H      2.97690914    -1.94732422    -0.29543100
H      1.97518914    -1.82333726     2.06387322
      19
Molecule      12378 -1817.32515312   CC1CCCOC1=N
C     -0.02376715     1.57220052    -0.02719795
C      0.09593828     0.04824643     0.01161301
C      0.73707286    -0.52822340    -1.26352226
C      0.88757601    -2.04435861    -1.13928453
C      1.71031430    -2.36388418     0.09959838
O      1.18568142    -1.76028826     1.29086294
C      0.80338723    -0.44411181     1.26481636
N      0.93622055     0.28823410     2.28914798
H      0.96446114     2.03898434    -0.08315873
H     -0.60033000     1.88143436    -0.90525775
H     -0.51311726     1.94966923     0.87132010
H     -0.91726198    -0.37934642     0.07566887
H      0.12568085    -0.26096540    -2.13158689
H      1.72337476    -0.06920378    -1.41857512
H     -0.09978514    -2.51543252    -1.05822160
H      1.38244178    -2.47333393    -2.01765867
H      1.73553208    -3.43603165     0.31002274
H      2.74675779    -2.02206148    -0.03803401
H      1.40057557    -0.24079819     3.03076321
      18
Molecule      12379 -1766.35946156   CC1CCCOC1=O
C      0.06767271     1.58069843    -0.01995287
C      0.10022115     0.04945955    -0.01324271
C      0.70198525    -0.54845687    -1.29246973
C      0.85603663    -2.05904932    -1.13337050
C      1.76559645    -2.33802658     0.05131374
O      1.35494194    -1.68345688     1.26367651
C      0.74828517    -0.47009429     1.27631405
O      0.66903357     0.11818578     2.32144368
H      1.07907312     1.99192856    -0.10436156
H     -0.51751872     1.94367448    -0.87045200
H     -0.37153141     1.96012237     0.90332355
H     -0.93691716    -0.31369434     0.06013358
H      0.06752459    -0.29780909    -2.14890606
H      1.68418423    -0.09599818    -1.48679527
H     -0.12371905    -2.52498523    -0.97099054
H      1.29042836    -2.51900253    -2.02751293
H      1.80023399    -3.40188177     0.29972348
H      2.79015903    -2.01241486    -0.17373235
      19
Molecule      12380 -1815.79779507   CC1CCNCC1=O
C     -0.02867577     1.56010009     0.00179577
C      0.09155425     0.03755356     0.01600363
C      0.75291228    -0.53604638    -1.25624339
C      0.94120715    -2.05002935    -1.15906040
N      1.76361161    -2.35226006     0.00859326
C      1.11435420    -1.97466720     1.26330992
C      0.80257758    -0.47790047     1.26668340
O      1.06500088     0.22542615     2.21363439
H      0.95941062     2.02671909    -0.05958468
H     -0.61750999     1.89142965    -0.85916707
H     -0.50480608     1.92429272     0.91450843
H     -0.91842939    -0.40291855     0.07375528
H      0.13992266    -0.28536384    -2.12905057
H      1.73363344    -0.06677275    -1.39772779
H     -0.05268313    -2.53969542    -1.12237418
H      1.45389319    -2.42527194    -2.05056970
H      2.00507938    -3.33646486     0.03068760
H      0.15474897    -2.50611118     1.43626376
H      1.77316025    -2.18687923     2.10818319
      18
Molecule      12381 -1749.90553577   CC1CCOCC1=O
C      0.00253675     1.57625358    -0.00684064
C      0.09844942     0.05184203     0.01067927
C      0.74759019    -0.54321436    -1.25712496
C      0.94128307    -2.05106201    -1.11995178
O      1.75543958    -2.35881464    -0.00033438
C      1.17027521    -1.96058514     1.22502944
C      0.80231222    -0.47414882     1.26088136
O      1.02239996     0.20563728     2.23545080
H      0.99740250     2.02693999    -0.07886977
H     -0.58841818     1.91452759    -0.86344878
H     -0.45987613     1.94876994     0.90935167
H     -0.91897876    -0.37060811     0.07570071
H      0.12892234    -0.31862113    -2.13396189
H      1.72613280    -0.07568917    -1.42159789
H     -0.03629696    -2.55737670    -1.03144615
H      1.45621627    -2.46549056    -1.99106355
H      0.25194857    -2.54348529     1.42877498
H      1.89056845    -2.16585375     2.01911303
      18
Molecule      12382 -1752.58249117   CC1COCCC1=O
C     -0.07409703     1.54050023    -0.00785188
C      0.06473788     0.02093527     0.02677159
C      0.78555039    -0.53665016    -1.22477895
O      0.92702038    -1.94188728    -1.18341257
C      1.73144617    -2.36162620    -0.09974733
C      1.10003376    -1.96881916     1.25009471
C      0.79835068    -0.47800679     1.26923252
O      1.13749472     0.25057300     2.17315889
H      0.90758199     2.02268011    -0.04146045
H     -0.64609094     1.85998853    -0.88450821
H     -0.58002000     1.90272267     0.88945389
H     -0.92865976    -0.45079461     0.04198631
H      0.20898201    -0.30683001    -2.12519577
H      1.77267137    -0.05262164    -1.32245588
H      1.82875086    -3.44722431    -0.18279474
H      2.74008203    -1.92299023    -0.17933833
H      0.15717803    -2.51838482     1.36298075
H      1.75392477    -2.21776848     2.08962003
      17
Molecule      12383 -1629.50717648   CC1COCOC1=N
C     -0.00761444     1.56332019    -0.04294320
C      0.08380653     0.03931910     0.01844135
C      0.74808190    -0.55679886    -1.23010778
O      0.88084444    -1.96549479    -1.08941625
C      1.70185500    -2.26240630    -0.01384605
O      1.20554284    -1.76859941     1.23300324
C      0.78091029    -0.46418327     1.27101993
N      0.87534939     0.23369950     2.32089745
H      0.98802708     2.01457796    -0.09500863
H     -0.57483107     1.87575261    -0.92583630
H     -0.49748300     1.95455477     0.84919143
H     -0.92909165    -0.38582119     0.05934875
H      0.13855610    -0.38242994    -2.11962390
H      1.73851597    -0.10013310    -1.39499403
H      1.74665827    -3.34749683     0.08947239
H      2.71319338    -1.84780795    -0.16682373
H      1.34140901    -0.30311934     3.05554082
      16
Molecule      12384 -1577.37619983   CC1COCOC1=O
C     -0.17285463     1.48128128     0.04702015
C      0.04725608    -0.04173706    -0.03798778
C      0.86379069    -0.42916251    -1.27441511
O      2.22947235    -0.09259945    -1.05564342
C      2.75072569    -0.87236369    -0.03921944
O      2.06530248    -0.73014963     1.21448610
C      0.72585361    -0.50400315     1.25216068
O      0.14323818    -0.59591523     2.29689682
H      0.78424531     2.00980681     0.02374847
H     -0.77325989     1.82200765    -0.80212257
H     -0.69509174     1.74082725     0.97013508
H     -0.92688570    -0.53994105    -0.06222180
H      0.77698310    -1.50627463    -1.48803444
H      0.53739195     0.12386534    -2.15865462
H      2.72492129    -1.94162457    -0.30511753
H      3.77754623    -0.55061272     0.14167896
      19
Molecule      12385 -1817.37409886   CC1NCCCC1=O
C     -0.04773605     1.53964812    -0.02457813
C      0.06106755     0.02144821     0.02074230
N      0.76401249    -0.48796728    -1.16403423
C      0.83888809    -1.94496149    -1.21735084
C      1.70469135    -2.44085819    -0.05902965
C      1.13110622    -1.95556645     1.28409493
C      0.80899892    -0.46871031     1.27129369
O      1.08162389     0.26607084     2.19080175
H      0.94541087     1.98844636    -0.10502448
H     -0.64584551     1.85623024    -0.88571774
H     -0.51976948     1.91627313     0.88453180
H     -0.96000654    -0.41267743     0.10250030
H      0.31276866    -0.12582038    -1.99726179
H     -0.15764380    -2.42696195    -1.16045678
H      1.28376512    -2.23389211    -2.17494741
H      1.76699509    -3.53401311    -0.06790988
H      2.71977987    -2.04984403    -0.18742737
H      0.18251610    -2.47921857     1.47595149
H      1.79564934    -2.16188204     2.12640123
      18
Molecule      12386 -1710.10700272   CC1NCCNC1=O
C     -0.06109182     1.53785031    -0.02105395
C      0.05473012     0.01595323    -0.00017533
N      0.73810698    -0.47105969    -1.20000507
C      0.93648133    -1.91247337    -1.16424027
C      1.96010640    -2.21244168    -0.07573667
N      1.55381388    -1.56535590     1.16305990
C      0.76918066    -0.45365195     1.27696805
O      0.59070640     0.10009179     2.34722247
H      0.92651931     1.99193791    -0.13997820
H     -0.69282773     1.86267138    -0.85453426
H     -0.49895937     1.88690512     0.91469955
H     -0.96494390    -0.41154322     0.08839730
H      0.20707117    -0.20213134    -2.02117915
H      0.00624836    -2.47405393    -0.95558490
H      1.32324086    -2.25279395    -2.12917423
H      2.03219135    -3.29311245     0.09072852
H      2.94678316    -1.85199557    -0.39823597
H      2.02767882    -1.81585759     2.01927532
      18
Molecule      12387 -1690.98114161   CC1NCCOC1=N
C      0.02379948     1.56102967    -0.05729630
C      0.09543180     0.03997463     0.01647100
N      0.74583213    -0.50255601    -1.18026810
C      0.80950327    -1.95515998    -1.12606841
C      1.72861284    -2.31452161     0.02644321
O      1.29833327    -1.72476014     1.26171701
C      0.81794817    -0.44604981     1.26756061
N      0.85978247     0.26234389     2.31513835
H      1.02690338     1.98321022    -0.15523016
H     -0.56986621     1.86609958    -0.92625956
H     -0.43529030     1.96437491     0.84507098
H     -0.93583787    -0.35848432     0.11691493
H      0.23704166    -0.19382196    -2.00146572
H     -0.17783162    -2.43140880    -0.97525829
H      1.23272759    -2.34435187    -2.05783315
H      1.75151750    -3.39205105     0.20763318
H      2.74560017    -1.96643796    -0.19285444
H      1.33316772    -0.25154010     3.06139117
      17
Molecule      12388 -1640.18864266   CC1NCCOC1=O
C      0.10815211     1.56734660    -0.05086494
C      0.08332498     0.04060524    -0.01142858
N      0.69506693    -0.52360293    -1.21269202
C      0.78527744    -1.97203356    -1.12081553
C      1.77870015    -2.27948593    -0.01758604
O      1.43278514    -1.64566250     1.22588834
C      0.75148475    -0.47822408     1.26961951
O      0.61872439     0.08036952     2.32491336
H      1.13376296     1.92728538    -0.16755606
H     -0.48344635     1.93287158    -0.89658075
H     -0.30672875     1.97195347     0.87270112
H     -0.97029362    -0.28895040     0.10104839
H      0.16191052    -0.24008188    -2.02749796
H     -0.18262210    -2.46062149    -0.90082323
H      1.16126882    -2.38274399    -2.06315059
H      1.82563710    -3.34952873     0.20071248
H      2.77556450    -1.93040988    -0.30847301
      18
Molecule      12389 -1752.39612085   CC1OCCCC1=O
C      0.00845339     1.53729405    -0.05929742
C      0.10015305     0.02471025     0.02428872
O      0.74562636    -0.44920788    -1.15608291
C      0.85217106    -1.86071406    -1.21731885
C      1.75696772    -2.38803702    -0.10608703
C      1.21948820    -1.94009436     1.26454920
C      0.84854691    -0.46371732     1.27792820
O      1.09089235     0.26491710     2.21063755
H      1.00860295     1.97379023    -0.11781339
H     -0.55597395     1.82709028    -0.94866178
H     -0.48454895     1.93472254     0.82964524
H     -0.91688140    -0.41210068     0.07709792
H     -0.14879768    -2.32232098    -1.14866331
H      1.26107961    -2.09168517    -2.20509504
H      1.82717020    -3.48047077    -0.15453913
H      2.76591266    -1.98792934    -0.25686780
H      0.29552316    -2.49495580     1.48630051
H      1.91955089    -2.13345880     2.08079390
      17
Molecule      12390 -1645.41705156   CC1OCCNC1=O
C     -0.00548055     1.52757860    -0.05096986
C      0.05632509     0.00818879    -0.00211566
O      0.68343998    -0.44737619    -1.19580482
C      0.95144808    -1.83236119    -1.16407327
C      2.01524242    -2.12827999    -0.11443796
N      1.60516934    -1.52975789     1.14604028
C      0.74951931    -0.47610154     1.28323012
O      0.50268726     0.02829711     2.36369974
H      1.00147122     1.94400856    -0.14488335
H     -0.59705082     1.85000641    -0.91110291
H     -0.45602392     1.90234226     0.86872519
H     -0.96970092    -0.39898550     0.04613426
H      0.03407522    -2.40294635    -0.94412926
H      1.30545358    -2.11671558    -2.15847968
H      2.13011583    -3.21119095     0.01268394
H      2.98160914    -1.72434905    -0.44756184
H      2.07593137    -1.79756802     1.99863039
      17
Molecule      12391 -1626.20396664   CC1OCCOC1=N
C      0.09295220     1.55633603    -0.09014368
C      0.11168819     0.04075468     0.01671419
O      0.70195819    -0.47396411    -1.17257032
C      0.82268938    -1.87924581    -1.12167200
C      1.78955544    -2.24961639    -0.01582171
O      1.37638014    -1.70073922     1.24349442
C      0.81424724    -0.45721004     1.27870931
N      0.77092792     0.21507129     2.34913867
H      1.11254925     1.94074961    -0.17466353
H     -0.46962595     1.85182358    -0.97931964
H     -0.36668826     1.98745890     0.79903774
H     -0.92537341    -0.33731564     0.08226420
H     -0.15892320    -2.35144392    -0.94991202
H      1.20420737    -2.21244870    -2.09140853
H      1.84893336    -3.33174951     0.13098880
H      2.79041065    -1.86863696    -0.25573784
H      1.23709000    -0.29527237     3.10262084
      16
Molecule      12392 -1575.31859629   CC1OCCOC1=O
C      0.18482862     1.55192405    -0.08881685
C      0.07877810     0.03474242    -0.00997000
O      0.60980002    -0.51024458    -1.20826234
C      0.78582778    -1.90741644    -1.10809376
C      1.84227613    -2.19194225    -0.06188874
O      1.50038395    -1.60782112     1.20686814
C      0.73084107    -0.49823692     1.27612479
O      0.52212679     0.01118252     2.34335062
H      1.23033149     1.85440495    -0.19392111
H     -0.37072295     1.91369088    -0.95713795
H     -0.22246539     1.99718523     0.81939515
H     -0.98455140    -0.25257179     0.07961138
H     -0.16190638    -2.40820551    -0.85018156
H      1.11227481    -2.26877120    -2.08741203
H      1.95944190    -3.26408583     0.12036176
H      2.80642061    -1.78007932    -0.38128939
      16
Molecule      12393 -1562.22059114   CC1OCOCC1=O
C      0.14349315     1.55906429    -0.08853312
C      0.11493409     0.04362347     0.00596175
O      0.69711147    -0.50210199    -1.17719436
C      0.85770932    -1.89012185    -1.11019065
O      1.79453293    -2.26606714    -0.13678866
C      1.36619726    -1.91070532     1.16585163
C      0.80890260    -0.49031674     1.26690486
O      0.84062329     0.12732880     2.30321585
H      1.17272318     1.90929878    -0.20204676
H     -0.43663313     1.89081469    -0.95255850
H     -0.27393389     1.99463533     0.82066361
H     -0.93343652    -0.30640128     0.08219346
H     -0.11609055    -2.37958639    -0.91128819
H      1.25349774    -2.21483393    -2.07380707
H      0.56927801    -2.59289434     1.51578010
H      2.21541133    -2.01212045     1.84442971
      19
Molecule      12394 -1832.86479761   CN1CCCCC1=O
C     -0.06005765     1.45769850     0.02444336
N      0.02975683     0.01086881    -0.07783136
C     -1.24423407    -0.70007704    -0.01522243
C     -1.13676558    -2.16932443    -0.41274917
C      0.03749815    -2.82059784     0.31499951
C      1.32738265    -2.10296864    -0.08554255
C      1.27052670    -0.57808604    -0.02326243
O      2.30095992     0.07378063     0.03198483
H      0.94895750     1.86499480    -0.00292767
H     -0.64770218     1.86419138    -0.80751553
H     -0.54693766     1.75547719     0.96308896
H     -1.65612810    -0.62164582     1.00476282
H     -1.95317071    -0.18141969    -0.67327500
H     -2.08382162    -2.66677141    -0.18039331
H     -0.98702532    -2.24937083    -1.49674232
H     -0.11528133    -2.74454318     1.39945859
H      0.10597325    -3.88787018     0.08063742
H      2.18019566    -2.40241787     0.52831378
H      1.59086868    -2.35918125    -1.12029335
      18
Molecule      12395 -1719.67024703   CN1CCCNC1=O
C     -0.04990498     1.43430607     0.11641510
N      0.01544573     0.00394777    -0.10974065
C     -1.24442845    -0.72270513    -0.06367021
C     -1.10911123    -2.11773275    -0.66740539
C      0.08041542    -2.83085249    -0.03342139
N      1.25014669    -1.98735505    -0.18789103
C      1.25302890    -0.61136612    -0.06639941
O      2.30233709     0.00828125     0.02716683
H      0.96190862     1.83290360     0.06824678
H     -0.67222339     1.91379448    -0.64915211
H     -0.48078980     1.66811278     1.10099547
H     -1.61294423    -0.79531929     0.97407731
H     -1.99333982    -0.14396348    -0.61824689
H     -2.03015303    -2.68400636    -0.50220670
H     -0.94760075    -2.03779060    -1.74748161
H     -0.13607856    -3.04967451     1.02540984
H      0.26733428    -3.78957309    -0.52836036
H      2.16288593    -2.38057973    -0.02420473
      17
Molecule      12396 -1651.43863242   CN1CCCOC1=O
C     -0.06121488     1.44211260     0.05515777
N      0.01232905    -0.00601906    -0.02759971
C     -1.26187613    -0.70830693    -0.09962896
C     -1.06105121    -2.16175195    -0.50701754
C      0.11146007    -2.70881465     0.28494466
O      1.29430512    -1.96012880    -0.00031688
C      1.25382664    -0.59824235    -0.01851354
O      2.29438231     0.01514124    -0.04069126
H      0.95061097     1.83575632     0.12587789
H     -0.55081135     1.85743099    -0.83507012
H     -0.63825884     1.74991869     0.93705965
H     -1.77335978    -0.65465552     0.87469707
H     -1.90634183    -0.18871153    -0.82049477
H     -1.96925266    -2.73965528    -0.31240839
H     -0.83569098    -2.23339787    -1.57629228
H     -0.09466895    -2.67210162     1.36406993
H      0.34963503    -3.74136301     0.01944922
      18
Molecule      12397 -1705.22246901   CN1CCNCC1=O
C     -0.05919919     1.46335052     0.02237768
N      0.02150268     0.01518033    -0.06236409
C     -1.24506523    -0.70672909     0.00117114
C     -1.08863939    -2.17628719    -0.39106590
N      0.03793234    -2.81817162     0.27438946
C      1.27684913    -2.11991632    -0.05449120
C      1.25382079    -0.58667427    -0.03713899
O      2.30066268     0.04031257    -0.03537686
H      0.95335399     1.86239274    -0.00832171
H     -0.64041764     1.86545227    -0.81613042
H     -0.54650305     1.77415785     0.95621797
H     -1.66377495    -0.63309749     1.01902829
H     -1.96289830    -0.21101511    -0.66686288
H     -2.01332060    -2.71497941    -0.16111099
H     -0.92677416    -2.25434537    -1.47368938
H     -0.10759367    -2.79536245     1.27964428
H      2.07603519    -2.43053323     0.62235949
H      1.59694126    -2.41432367    -1.06360999
      17
Molecule      12398 -1639.95207159   CN1CCOCC1=O
C     -0.06112236     1.45716260     0.03874916
N      0.01515828     0.00939607    -0.05186922
C     -1.23888004    -0.72870275     0.02663949
C     -1.04810497    -2.17069331    -0.42106624
O      0.02232522    -2.75770941     0.28714477
C      1.24419717    -2.13164121    -0.04810981
C      1.23864924    -0.60154303    -0.04451420
O      2.29804737     0.00161822    -0.06917561
H      0.95221304     1.85337193    -0.00811269
H     -0.65418321     1.86291961    -0.78937439
H     -0.53053189     1.76567996     0.98189392
H     -1.63036545    -0.70619527     1.05469573
H     -1.98039845    -0.23596477    -0.61597234
H     -1.94423296    -2.75721728    -0.20215081
H     -0.86408208    -2.21007867    -1.50766207
H      1.99066316    -2.45540175     0.67989872
H      1.59114830    -2.44907760    -1.04573681
      17
Molecule      12399 -1644.09049654   NC1CCCOC1=O
N     -0.08188979     1.49725780     0.04797240
C     -0.05600844     0.04496054    -0.05814631
C     -1.45948406    -0.55657378     0.02619337
C     -1.36818665    -2.06929576    -0.16669368
C     -0.74776496    -2.37212509    -1.52206558
O      0.50357922    -1.69952400    -1.75717383
C      0.74880732    -0.45760129    -1.27576358
O      1.64663285     0.18735403    -1.74926722
H      0.85611475     1.84161087    -0.14389100
H     -0.65772883     1.87313290    -0.70251036
H      0.51519041    -0.33571298     0.80347178
H     -1.90922968    -0.29044347     0.98652079
H     -2.09650420    -0.12015943    -0.75646996
H     -0.75985673    -2.51416265     0.63023098
H     -2.35547842    -2.54111321    -0.12070975
H     -0.52535994    -3.43546512    -1.63984987
H     -1.43591423    -2.08158447    -2.32711265
      15
Molecule      12400 -1455.31368543   NC1COCOC1=O
N     -0.12438865     1.48873595     0.02604476
C     -0.04117854     0.03974706    -0.05539098
C     -1.43070171    -0.59657559     0.00924443
O     -1.30574022    -1.99834238    -0.18609565
C     -0.83741617    -2.27613820    -1.45703761
O      0.45268226    -1.70890258    -1.74119224
C      0.76366967    -0.47773396    -1.26326005
O      1.68222820     0.13491177    -1.73446052
H      0.81780440     1.86715375    -0.01993934
H     -0.59294911     1.84737213    -0.80306072
H      0.51655202    -0.31960205     0.82029490
H     -1.88787239    -0.43802572     0.98667675
H     -2.09326271    -0.16099538    -0.75783794
H     -0.71375350    -3.35636422    -1.54335338
H     -1.53192524    -1.90569232    -2.22823111
      18
Molecule      12401 -1760.48848297   OC1CCCCC1=O
O      0.04803127     1.40010235     0.12369544
C      0.00691173     0.00579728     0.01230675
C     -1.44005708    -0.52779979     0.00849381
C     -1.47509172    -2.04873251    -0.18635472
C     -0.77935856    -2.45963069    -1.49179156
C      0.67476602    -1.93929895    -1.54633585
C      0.72118581    -0.45480529    -1.25659941
O      1.25489458     0.36265639    -1.97723007
H      0.57119244     1.69781233    -0.63865546
H      0.53867122    -0.46087923     0.86221970
H     -1.92384310    -0.23278001     0.94457417
H     -1.98427001    -0.02724575    -0.80232918
H     -0.98155007    -2.54158457     0.66252223
H     -2.51180425    -2.40125547    -0.18846035
H     -0.78076370    -3.54805379    -1.60884086
H     -1.33595526    -2.05129385    -2.34483502
H      1.26695914    -2.45229345    -0.77604483
H      1.14709062    -2.12720525    -2.51347870
      17
Molecule      12402 -1651.96511287   OC1CCCNC1=O
O      0.10225135     1.35910186     0.22155496
C      0.00163232    -0.02474920     0.02203161
C     -1.45077986    -0.49784396     0.03649548
C     -1.48312494    -1.99729501    -0.27222376
C     -0.91124313    -2.27795653    -1.66375532
N      0.34645670    -1.56299514    -1.88362710
C      0.70764635    -0.39433507    -1.28904480
O      1.58782290     0.33175749    -1.72802789
H      0.85032943     1.63254048    -0.33417394
H      0.54639761    -0.57141138     0.81565413
H     -1.89840251    -0.28164966     1.01099028
H     -2.01945443     0.06683025    -0.71269590
H     -0.89849308    -2.53949579     0.48104496
H     -2.50339681    -2.38943424    -0.22724242
H     -0.73116381    -3.35051909    -1.79397588
H     -1.64471559    -1.97940009    -2.42767659
H      0.83249840    -1.73879727    -2.75281839
      17
Molecule      12403 -1633.44668093   OC1CCCOC1=N
O      0.01721785     1.40270940     0.12372032
C     -0.00166498     0.00807658    -0.00850446
C     -1.43040415    -0.53701579     0.04014748
C     -1.38361057    -2.04963102    -0.18718685
C     -0.72170520    -2.34770332    -1.52637176
O      0.56527434    -1.71443211    -1.68526622
C      0.71328784    -0.42833030    -1.28014710
N      1.49162227     0.38989544    -1.85281645
H      0.70341123     1.70829854    -0.49125450
H      0.56190438    -0.46616574     0.81812800
H     -1.88292894    -0.28441791     1.00306985
H     -2.02601755    -0.04511283    -0.73865170
H     -0.82048048    -2.53532735     0.61904230
H     -2.38801793    -2.48621342    -0.18797759
H     -0.52784986    -3.41429446    -1.65970330
H     -1.36623657    -2.01237576    -2.35055821
H      1.92928401    -0.02087004    -2.67749976
      16
Molecule      12404 -1581.16447450   OC1CCCOC1=O
O     -0.02650170     1.41721077     0.09642942
C     -0.03598886     0.02039873    -0.01036116
C     -1.45385813    -0.54087979     0.05570567
C     -1.37237524    -2.05204631    -0.16451357
C     -0.74748478    -2.34376835    -1.52248844
O      0.49100077    -1.64015898    -1.77290981
C      0.70250215    -0.40632604    -1.28352272
O      1.52008810     0.31957552    -1.79146053
H      0.71447543     1.71328540    -0.45365709
H      0.54630137    -0.43912335     0.81244364
H     -1.90262065    -0.29284847     1.02153823
H     -2.06668483    -0.06533979    -0.71962586
H     -0.77489177    -2.51618381     0.62948542
H     -2.36320081    -2.51692091    -0.13385795
H     -0.49870706    -3.40087430    -1.63875020
H     -1.43978422    -2.06781333    -2.32774818
      17
Molecule      12405 -1631.45622089   OC1CCNCC1=O
O      0.00282765     1.41060093     0.07394680
C     -0.02130088     0.01505388    -0.01758902
C     -1.45404139    -0.54557435    -0.00252441
C     -1.43560041    -2.05792050    -0.23557946
N     -0.80104211    -2.33819464    -1.52294560
C      0.60975043    -1.95033319    -1.55952880
C      0.71319852    -0.46218712    -1.26496062
O      1.33600859     0.32107711    -1.94717491
H      0.58724400     1.70287182    -0.64395565
H      0.52384516    -0.43733859     0.83431462
H     -1.92500703    -0.30156011     0.95441631
H     -2.02860516    -0.05742058    -0.79622536
H     -0.92326691    -2.55555675     0.61123798
H     -2.45860553    -2.44467557    -0.26550980
H     -0.89217553    -3.31883657    -1.76179114
H      1.23457957    -2.48222081    -0.81274984
H      1.02984468    -2.14037605    -2.54979061
      16
Molecule      12406 -1565.10776221   OC1CCOCC1=O
O      0.01027481     1.41657806     0.08083889
C     -0.01084012     0.02183940    -0.00992268
C     -1.44009310    -0.54598973     0.00713138
C     -1.40316858    -2.05043146    -0.25904194
O     -0.80217140    -2.33520036    -1.51571907
C      0.55551243    -1.93919598    -1.58353513
C      0.71443777    -0.45789202    -1.26094701
O      1.36122574     0.31312668    -1.93461485
H      0.61602228     1.71157423    -0.61773037
H      0.53983540    -0.43115359     0.83855971
H     -1.91257946    -0.33057764     0.97106697
H     -2.02677192    -0.04799370    -0.77205946
H     -0.86148637    -2.57419211     0.54745835
H     -2.41269764    -2.46574517    -0.30928250
H      1.17548020    -2.52398316    -0.87951285
H      0.90832597    -2.12948958    -2.59889701
      16
Molecule      12407 -1567.87445145   OC1COCCC1=O
O      0.05239194     1.37384809     0.14842911
C      0.03107278    -0.01638479     0.02142894
C     -1.42294665    -0.55261622    -0.02271737
O     -1.44273594    -1.95321374    -0.20918367
C     -0.89721015    -2.33593555    -1.45488519
C      0.59444140    -1.93914986    -1.56355975
C      0.72780475    -0.46706964    -1.25489109
O      1.26608988     0.34772661    -1.97460301
H      0.55987083     1.69043925    -0.61697823
H      0.53565297    -0.50048089     0.87396162
H     -1.92626395    -0.34326045     0.92362496
H     -1.96513179    -0.03052926    -0.82720783
H     -1.01078531    -3.42011940    -1.52998669
H     -1.46134652    -1.87390462    -2.28108330
H      1.15892969    -2.51359434    -0.81979678
H      0.99839745    -2.15034592    -2.55689440
      15
Molecule      12408 -1444.30465931   OC1COCOC1=N
O      0.00654202     1.39243814     0.13417547
C      0.01192301    -0.00037660     0.00550336
C     -1.41558024    -0.55758766     0.00590669
O     -1.34215285    -1.96416671    -0.20807789
C     -0.81797015    -2.24615940    -1.45625985
O      0.51251119    -1.72822368    -1.65476342
C      0.72527730    -0.44554895    -1.26019134
N      1.51980140     0.35145783    -1.83614000
H      0.68048565     1.71119190    -0.48696036
H      0.54644985    -0.47968014     0.84391912
H     -1.90317467    -0.39779239     0.96860721
H     -2.01047197    -0.06850318    -0.78036885
H     -0.73007909    -3.32858970    -1.55313957
H     -1.45306880    -1.83247247    -2.25661870
H      1.94495399    -0.06588926    -2.66397967
      14
Molecule      12409 -1390.89481836   OC1COCOC1=O
O      0.45091029     0.60081075     0.87708642
C     -0.11755208    -0.25601381    -0.06823442
C     -1.61715824     0.05994889    -0.27624062
O     -2.06397880    -0.31399482    -1.58287029
C     -1.27854690    -1.28318687    -2.17691464
O      0.05541034    -0.79409082    -2.43186109
C      0.63149693    -0.16555294    -1.39458349
O      1.67769706     0.42022762    -1.49889977
H      1.26186667     0.93838245     0.46352144
H     -0.02058260    -1.30497295     0.26258257
H     -2.22499846    -0.44289042     0.48560882
H     -1.75694544     1.13925887    -0.18290581
H     -1.20528081    -2.20137795    -1.57418360
H     -1.69812283    -1.50687028    -3.15741022
      24
Molecule      12410 -2242.62910839   CC1CCCCC1C
C     -0.04312215     1.55897213    -0.05224048
C      0.06357258     0.03067751    -0.01310882
C      0.66889131    -0.53091987    -1.31291404
C      0.70535784    -2.06557270    -1.31600020
C      1.43373417    -2.61247575    -0.08053990
C      0.83012329    -2.04503351     1.21317226
C      0.80737702    -0.50170630     1.24119179
C      2.21455833     0.08871029     1.43394085
H      0.93198178     2.03031639    -0.21458814
H     -0.70049631     1.88143015    -0.86696591
H     -0.45333881     1.95534358     0.88347954
H     -0.96140180    -0.36505456     0.05544887
H      0.09070954    -0.16664589    -2.17096375
H      1.68656546    -0.13903028    -1.44597038
H     -0.32489110    -2.44873826    -1.32418581
H      1.17930643    -2.43274542    -2.23365417
H      1.38560101    -3.70735703    -0.06477778
H      2.49917006    -2.35467113    -0.14063790
H     -0.20069396    -2.41306519     1.30925166
H      1.37622849    -2.42424568     2.08541702
H      0.21582068    -0.19837102     2.11635727
H      2.87675905    -0.11575946     0.58698927
H      2.18056389     1.17337439     1.56963637
H      2.68542850    -0.33790714     2.32610372
      22
Molecule      12411 -2058.64270456   CC1CCCCC1O
C     -0.01362076     1.56545141     0.01099252
C      0.05015912     0.03600016     0.00396249
C      0.73645847    -0.51095206    -1.26165776
C      0.78542446    -2.04565276    -1.27469852
C      1.45750600    -2.59508523    -0.00816843
C      0.78402732    -2.05041259     1.26110366
C      0.73446986    -0.51436387     1.27636001
O      2.03056358     0.05118206     1.47968611
H      0.99185354     1.99248512     0.06254880
H     -0.50487972     1.94384369    -0.89153720
H     -0.57245575     1.93385782     0.87808745
H     -0.97836657    -0.35474703     0.01445613
H      0.21705517    -0.13823226    -2.15189691
H      1.75906054    -0.10898724    -1.32539595
H     -0.23971411    -2.43678218    -1.33444971
H      1.30696635    -2.40298344    -2.16982972
H      1.43488890    -3.69012874    -0.00396533
H      2.52316901    -2.32158145    -0.01134869
H     -0.24317970    -2.43439241     1.31760627
H      1.30754881    -2.39747762     2.15810685
H      0.16297289    -0.18307462     2.15130621
H      2.60670090    -0.25436066     0.77206096
      22
Molecule      12412 -2054.93788866   CC1CCCOC1C
C     -0.15949335     1.59300940    -0.02717922
C      0.00129707     0.06536594    -0.02369969
C      0.74639191    -0.44796336    -1.27488520
C      2.24191523    -0.10219815    -1.22175141
C      2.83420385    -0.55482149     0.11393399
O      2.10901918    -0.03496263     1.21561042
C      0.74703552    -0.45622021     1.22647449
C      0.15645413    -0.01387731     2.55805986
H      0.79808601     2.09424713     0.13860759
H     -0.56223538     1.93677323    -0.98557598
H     -0.84713980     1.92653536     0.75512473
H     -0.99999238    -0.38596612    -0.01663065
H      0.63688996    -1.53978970    -1.32823680
H      0.28749480    -0.04334949    -2.18402450
H      2.78009769    -0.58320705    -2.04682408
H      2.38841027     0.97832906    -1.33147896
H      2.84388334    -1.65865245     0.16139425
H      3.86479458    -0.20708209     0.23424554
H      0.72474409    -1.56090857     1.18222843
H      0.23599265     1.06929028     2.68054213
H     -0.89891124    -0.29634412     2.62482537
H      0.69582728    -0.48671246     3.38317227
      22
Molecule      12413 -2052.44542105   CC1CCOCC1C
C     -0.05817665     1.56615572    -0.04926083
C      0.05451830     0.03963574    -0.00988039
C      0.67504104    -0.52905743    -1.29870934
C      0.79749698    -2.05240403    -1.21729412
O      1.50404404    -2.46535132    -0.05991871
C      0.86164458    -2.03559141     1.12895567
C      0.80662592    -0.50291781     1.23424505
C      2.21459984     0.07696929     1.43598366
H      0.91635055     2.04139210    -0.20081544
H     -0.70858770     1.88507159    -0.87092360
H     -0.48026163     1.95835016     0.88277229
H     -0.96799890    -0.36282984     0.05694869
H      0.06233364    -0.25658598    -2.16705317
H      1.66851947    -0.09456091    -1.46301327
H     -0.20971499    -2.50656479    -1.22095745
H      1.34839751    -2.45495698    -2.07265737
H     -0.16123512    -2.44988204     1.17203149
H      1.43408766    -2.46703806     1.95650327
H      0.20606061    -0.25736519     2.12150221
H      2.88173651    -0.19889408     0.61500259
H      2.20154991     1.16708696     1.51778573
H      2.65525634    -0.31551002     2.35870539
      20
Molecule      12414 -1869.15931779   CC1CCOCC1O
C     -0.03045769     1.57496868     0.01261020
C      0.03147366     0.04677487     0.00798679
C      0.73102298    -0.50692049    -1.24714682
C      0.89376831    -2.02628897    -1.16257972
O      1.54759379    -2.42163574     0.03982934
C      0.80495328    -2.03219380     1.18875593
C      0.74108848    -0.50566187     1.26481208
O      2.05722913     0.01836639     1.40447709
H      0.97692492     1.99585405     0.07514066
H     -0.50976513     1.95467329    -0.89586883
H     -0.59990233     1.94401222     0.87265672
H     -0.99523267    -0.34898930     0.02725505
H      0.16696601    -0.24518801    -2.14993563
H      1.72042091    -0.04308769    -1.34554713
H     -0.09282861    -2.51690288    -1.22011571
H      1.50818970    -2.40995964    -1.98214047
H     -0.20781402    -2.46644463     1.16142729
H      1.33886308    -2.43785143     2.05276805
H      0.19060922    -0.20111161     2.16347936
H      2.62512357    -0.53839572     0.85731541
      20
Molecule      12415 -1867.82084009   CC1COCCC1O
C     -0.00501337     1.55253088    -0.00509707
C      0.05380911     0.02325833     0.01179058
C      0.73041559    -0.53514785    -1.24884522
O      0.76018243    -1.95434683    -1.25574470
C      1.49108738    -2.47506917    -0.15969411
C      0.86603407    -2.05728498     1.17390747
C      0.76149254    -0.52668159     1.26200403
O      2.05387470     0.07813486     1.31877564
H      1.00019823     1.98149875    -0.00589255
H     -0.53718680     1.91462788    -0.89104012
H     -0.52882187     1.93347682     0.87804543
H     -0.96885055    -0.37574548     0.03312541
H      0.17550931    -0.23842968    -2.14411204
H      1.75193967    -0.13095016    -1.32921094
H      1.48484982    -3.56294956    -0.27389210
H      2.53689708    -2.13135233    -0.20116396
H     -0.13657937    -2.49290812     1.25991559
H      1.46176151    -2.44645797     2.01062772
H      0.17987459    -0.24501412     2.15454663
H      2.51228782    -0.26977204     2.08973388
      20
Molecule      12416 -1868.43517186   CC1COCOC1C
C     -0.09681562     1.59095888    -0.06894868
C      0.01303128     0.06187778    -0.02180754
C      0.78435934    -0.47924099    -1.23778929
O      2.15865882    -0.11814722    -1.16663868
C      2.73943076    -0.60404765     0.01368423
O      2.12633618    -0.10292599     1.17074484
C      0.74358030    -0.46487567     1.23508628
C      0.20457414     0.03629787     2.56497414
H      0.89214219     2.04967129     0.00324823
H     -0.55085945     1.91257407    -1.01194111
H     -0.71687925     1.97917194     0.74354124
H     -0.99331779    -0.37796706    -0.03763392
H      0.69097602    -1.57792349    -1.28588635
H      0.40328955    -0.06411047    -2.17509671
H      2.69667022    -1.71152148     0.02007259
H      3.77751534    -0.26543937     0.02548431
H      0.67582658    -1.56797839     1.21772372
H      0.32917563     1.11806386     2.65555226
H     -0.85911003    -0.20289564     2.66151496
H      0.74386186    -0.43677742     3.39001466
      20
Molecule      12417 -1871.43466713   CC1OCCCC1O
C     -0.02926538     1.52364663    -0.01379087
C      0.06770763     0.00708406     0.03500656
O      0.82189764    -0.41639980    -1.10500041
C      0.80877699    -1.83103189    -1.26525529
C      1.44819318    -2.54280186    -0.07099512
C      0.80395123    -2.06936007     1.24146219
C      0.76616979    -0.53201922     1.29655545
O      2.07502741     0.01526492     1.40462048
H      0.95807267     1.97614602     0.10430451
H     -0.45411143     1.84456215    -0.96817697
H     -0.66974637     1.88704669     0.79560030
H     -0.94380043    -0.43042093    -0.02185078
H     -0.23115697    -2.17498031    -1.39821259
H      1.35105233    -2.03705318    -2.19281011
H      1.34946725    -3.62753795    -0.18819937
H      2.52184276    -2.32131991    -0.05352194
H     -0.22311991    -2.45203936     1.31339899
H      1.35566118    -2.45109969     2.10575575
H      0.22261504    -0.20305211     2.18967292
H      2.43832876     0.01565666     0.50995603
      20
Molecule      12418 -1864.47621462   CC1OCCOC1C
C     -0.06883627     1.51363374    -0.09512241
C      0.05945514     0.00138044    -0.00420676
O      0.70411168    -0.45023864    -1.19403558
C      0.74673372    -1.86726513    -1.24706203
C      1.48258934    -2.42185654    -0.03351527
O      0.90442643    -1.93789010     1.16907522
C      0.82571512    -0.50830627     1.23097889
C      2.20360225     0.13222462     1.42444793
H      0.91105316     1.98389932    -0.21056079
H     -0.67836316     1.78452499    -0.96113693
H     -0.54639651     1.91555123     0.80401837
H     -0.94666316    -0.45027404     0.04049258
H     -0.27763047    -2.27433614    -1.27765241
H      1.25878636    -2.13825071    -2.17584242
H      1.40427435    -3.51320067     0.00439590
H      2.54922330    -2.15845566    -0.09434067
H      0.21328574    -0.31466485     2.11930951
H      2.78663660     0.12589286     0.49998671
H      2.10396851     1.17131283     1.75090062
H      2.75510878    -0.41462365     2.19396330
      18
Molecule      12419 -1684.59686028   CC1OCOCC1O
C     -0.01328393     1.53194804    -0.03392276
C      0.04790677     0.01679708     0.02562136
O      0.77913012    -0.43779043    -1.12285610
C      0.85798442    -1.83737148    -1.16598111
O      1.53850648    -2.37301318    -0.05877051
C      0.85939944    -2.05306082     1.15377260
C      0.74990195    -0.52960406     1.28592820
O      2.03260281     0.04710453     1.45301356
H      0.98881132     1.95258690     0.07123035
H     -0.44074491     1.85564162    -0.98627519
H     -0.63632055     1.91707206     0.77913964
H     -0.97168495    -0.40508716    -0.01515611
H     -0.15944361    -2.26993837    -1.22164420
H      1.43277560    -2.10236090    -2.05557954
H     -0.14000997    -2.51851661     1.16711865
H      1.45718096    -2.46877301     1.96779078
H      0.17002142    -0.26987294     2.17872733
H      2.54994188    -0.23278068     0.68731682
      20
Molecule      12420 -1875.06292688   OC1CCCCC1O
O      0.03319403     1.41877079    -0.00015317
C      0.03547477     0.00194898     0.01917117
C      0.83769849    -0.55868104     1.20308033
C      0.80369355    -2.09427064     1.23541072
C     -0.64033646    -2.61439150     1.26318908
C     -1.44423541    -2.06549761     0.07606853
C     -1.40398176    -0.53349006     0.01743695
O     -2.02748995     0.06283669     1.16346095
H     -0.61858379     1.68210230     0.66203223
H      0.51073996    -0.31361289    -0.91847676
H      1.86491612    -0.18592745     1.13924487
H      0.40822556    -0.16098626     2.13050796
H      1.31620800    -2.49166071     0.34764348
H      1.35942874    -2.46496285     2.10368045
H     -0.65622758    -3.70954123     1.25148582
H     -1.12220259    -2.29733333     2.19545486
H     -1.03512040    -2.45598689    -0.86579816
H     -2.48790792    -2.40291093     0.12120695
H     -1.90078614    -0.17554317    -0.89599966
H     -2.97619031    -0.08047308     1.10255608
      18
Molecule      12421 -1684.76126776   OC1CCOCC1O
O      0.05360699     1.43252181    -0.02005836
C      0.04989365     0.01965924    -0.01844737
C      0.80368681    -0.55440896     1.19506569
C      0.60525644    -2.06841613     1.30312872
O     -0.77815358    -2.41115331     1.31157156
C     -1.41078955    -2.03214365     0.09767064
C     -1.39565879    -0.51188490    -0.04188965
O     -2.13835599     0.09657878     1.01627150
H     -0.65805215     1.68673014     0.58370471
H      0.55332249    -0.29616483    -0.94170703
H      1.86781800    -0.30755141     1.12584630
H      0.42259394    -0.07414608     2.10455374
H      1.10450524    -2.58336507     0.46526137
H      1.02280134    -2.46090023     2.23416404
H     -0.91170635    -2.50238380    -0.76529289
H     -2.43871780    -2.40165248     0.15133204
H     -1.88215317    -0.20399186    -0.97360073
H     -1.96760118    -0.43439835     1.80501295
      16
Molecule      12422 -1676.20517615   O=C1C=CCCC=C1
O      0.01749485     0.52862298     1.29377422
C     -0.02137023     1.36154520     0.39837249
C     -1.35019451     1.79629816    -0.09823418
C     -1.66893167     2.82775351    -0.88785408
C     -0.74885262     3.79970744    -1.57488553
C      0.50720085     3.18312916    -2.20373880
C      1.49944838     2.60806098    -1.23010955
C      1.26284530     1.88198665    -0.13199953
H     -2.14826538     1.20355159     0.34052088
H     -2.73050302     3.01324302    -1.04175853
H     -1.31116615     4.31650953    -2.35993682
H     -0.44966887     4.57983606    -0.85979735
H      0.20803198     2.40161426    -2.91733871
H      1.00958921     3.95258468    -2.79966357
H      2.54367499     2.79362366    -1.47542557
H      2.10543517     1.52195535     0.45210566
      15
Molecule      12423 -1558.72599091   O=C1C=CCNC=C1
O     -0.01012746    -0.08841811     0.48491615
C     -0.02033836     1.09602681     0.16668996
C     -1.34424220     1.77954493     0.06503697
C     -1.64863302     2.88762187    -0.61176710
C     -0.67578186     3.68810667    -1.44285193
N      0.52681814     4.06905940    -0.71220797
C      1.42793665     3.14676653    -0.27720352
C      1.23005124     1.83448126     0.00253195
H     -2.12959326     1.23384614     0.58080358
H     -2.67917985     3.23309484    -0.61576089
H     -0.39873943     3.11094470    -2.34148425
H     -1.15290057     4.60946820    -1.78440629
H      0.90124394     4.97456899    -0.94026641
H      2.42767663     3.55368339    -0.14213992
H      2.10598451     1.25372460     0.26867892
      16
Molecule      12424 -1677.07427676   O=C1CC=CC=CC1
O      0.30584582     0.04676909    -0.55741918
C      0.10212812     1.16980453    -0.16878962
C     -1.30672230     1.63186710     0.21943993
C     -1.49364742     2.83587094     1.09991535
C     -0.66271712     3.32171827     2.03650692
C      0.69368866     2.87521215     2.32492906
C      1.54855547     2.37829407     1.41842795
C      1.20880099     2.21482523    -0.03973892
H     -1.82916270     1.80479020    -0.73322537
H     -1.81100409     0.75990566     0.65510891
H     -2.46540904     3.31433511     0.99874167
H     -1.03504815     4.13284088     2.65972450
H      1.03910462     3.00762665     3.34765874
H      2.53360980     2.04958713     1.73453542
H      2.07137791     1.88690174    -0.62105699
H      0.83077736     3.16545106    -0.44071255
      15
Molecule      12425 -1576.66523161   O=C1CC=CC=CN1
O      0.03312171    -0.09286898     0.01351991
C     -0.04436851     1.11604578     0.02217693
C     -1.35119764     1.90072542     0.01403232
C     -1.47841058     2.75491435    -1.21910143
C     -0.67865250     3.80721854    -1.45496894
C      0.47229931     4.15471015    -0.65043258
C      1.25117358     3.27985149     0.02002123
N      1.10145337     1.90098220     0.08275172
H     -2.15839502     1.17268763     0.09015867
H     -1.36522595     2.53816539     0.90897642
H     -2.26602877     2.50456954    -1.92268719
H     -0.88570085     4.44718679    -2.30950831
H      0.79121734     5.19206959    -0.63381232
H      2.13625914     3.63715399     0.53759974
H      1.93117976     1.35408288     0.26619554
      14
Molecule      12426 -1463.56355242   O=C1NC=CC=CN1
O      0.00290407    -0.06647835     0.00363916
C     -0.01351884     1.14597215     0.00956777
N     -1.16923710     1.84839088    -0.31237083
C     -1.55352133     3.13742633     0.09585079
C     -0.76633066     4.21742060     0.17122821
C      0.65563914     4.23820630    -0.12146244
C      1.47189492     3.17929796    -0.05678581
N      1.12282558     1.87626173     0.33844503
H     -1.92164699     1.19544363    -0.47012808
H     -2.60982831     3.21127838     0.33331818
H     -1.23419196     5.14849908     0.47277163
H      1.09798325     5.18462146    -0.41362638
H      2.52576863     3.28419415    -0.29337908
H      1.89268072     1.24246969     0.49004358
      16
Molecule      12427 -1673.56210626   O=C1CC=CCC=C1
O     -0.25744516     1.34840666    -1.69619780
C     -0.11177683     1.60604357    -0.51805213
C     -1.30349735     1.61201256     0.43988493
C     -1.47557706     2.92779942     1.16062835
C     -0.58593797     3.42564081     2.01349309
C      0.71425825     2.74591300     2.38311405
C      1.59230830     2.29501460     1.24256666
C      1.24429617     1.85377358     0.02644655
H     -2.18714971     1.35544554    -0.14602892
H     -1.14200245     0.80652466     1.17191384
H     -2.38018302     3.48776064     0.94270665
H     -0.78599261     4.37564538     2.50071486
H      1.30387360     3.41208259     3.02026311
H      0.50000146     1.86973728     3.02057193
H      2.65925289     2.35201109     1.45321569
H      2.02655503     1.61697881    -0.69022962
      15
Molecule      12428 -1569.43067494   O=C1NC=CCC=C1
O     -0.00627853    -0.06205143    -0.44254032
C     -0.00500801     1.11871284    -0.13505559
N     -1.21372198     1.79003348    -0.02573054
C     -1.50069937     3.14629780     0.13786383
C     -0.77169609     4.05626833     0.78370297
C      0.49906322     3.77467760     1.54860157
C      1.50635077     2.95143717     0.78573840
C      1.26860492     1.84434677     0.07768865
H     -1.98162250     1.19004388    -0.29329949
H     -2.43842883     3.43592935    -0.32674711
H     -1.13494555     5.07767002     0.77540079
H      0.96153570     4.72084217     1.84215315
H      0.26012014     3.25949452     2.49300292
H      2.54007689     3.28531113     0.84991764
H      2.10026026     1.30972528    -0.36996859
      14
Molecule      12429 -1454.39250153   O=C1NC=NCC=C1
O     -0.01405034    -0.06331211    -0.35352809
C      0.01740227     1.11508793    -0.05626639
N     -1.19061141     1.80483491     0.11335021
C     -1.44129843     3.17945559     0.14740414
N     -0.76655862     4.11013356     0.67528433
C      0.41013618     3.76940603     1.47709250
C      1.47809574     3.00026373     0.74389521
C      1.28589029     1.85601395     0.08239219
H     -1.97123132     1.22065581    -0.15995856
H     -2.37682320     3.44022400    -0.35066709
H      0.82975694     4.70355413     1.85724781
H      0.08660496     3.18693486     2.35478991
H      2.48539563     3.40858868     0.77906803
H      2.12016489     1.33362928    -0.37328083
      13
Molecule      12430 -1382.75664806   O=C1OC=NCC=C1
O     -0.06283182     0.14435775    -0.81136441
C      0.00124903     1.11543417    -0.11171091
O     -1.15683458     1.49939312     0.54583938
C     -1.39370774     2.70623302     1.16910865
N     -0.67160676     3.40324699     1.92028685
C      0.68366045     2.99086272     2.27363664
C      1.56989725     2.66373930     1.10303725
C      1.24168258     1.89181779     0.06419877
H     -2.42084596     3.00353211     0.96768364
H      1.13245106     3.80327746     2.85036420
H      0.63218203     2.12465161     2.95136814
H      2.56937606     3.09187043     1.12147097
H      1.96673967     1.68291836    -0.71481395
      15
Molecule      12431 -1552.37371255   N=C1OCC=CC=C1
N     -0.05296238     1.20447783     0.62492067
C      0.04020302     0.10937615    -0.02154950
O      1.25669395    -0.46256534    -0.25271944
C      1.40669832    -1.29232924    -1.41861732
C      0.88447258    -2.68318599    -1.22241037
C     -0.40367662    -2.90527282    -0.92755069
C     -1.39637414    -1.85758198    -0.76462530
C     -1.19764176    -0.56348813    -0.44132449
H      0.88253525     1.54701175     0.85266468
H      0.89584540    -0.80992562    -2.26444399
H      2.47890297    -1.29328292    -1.62276694
H      1.57287962    -3.51373923    -1.34146525
H     -0.76161501    -3.92727825    -0.83347671
H     -2.42974058    -2.16799667    -0.90308382
H     -2.05933219     0.08697492    -0.34047215
      16
Molecule      12432 -1679.04716653   O=C1CCC=CC=C1
O      0.03582907    -0.02145697     0.69573279
C      0.00286057     1.14532158     0.34750255
C     -1.33356204     1.84310183     0.12801694
C     -1.46122496     3.22445570     0.79098235
C     -0.73045538     4.32250116     0.07199026
C      0.52703262     4.25457144    -0.39255583
C      1.46578861     3.15142415    -0.25514205
C      1.26837975     1.86184455     0.08987207
H     -1.48818272     1.94704928    -0.95477794
H     -2.10053078     1.16174550     0.50413521
H     -2.52193199     3.48481344     0.85752376
H     -1.10227428     3.16589197     1.83054768
H     -1.26814893     5.25786140    -0.06194641
H      0.93479966     5.13922019    -0.87494517
H      2.49918225     3.43177913    -0.45332445
H      2.13290170     1.20935568     0.17388763
      15
Molecule      12433 -1568.87721159   O=C1NCC=CC=C1
O      0.01770976    -0.03653580     0.40155702
C     -0.00982865     1.15760313     0.14368612
N     -1.19074207     1.82109154    -0.06313575
C     -1.35212770     3.26833531    -0.06871916
C     -0.73640128     3.91301081    -1.28546014
C      0.56460811     3.77294158    -1.56917135
C      1.50784634     2.99638906    -0.77657553
C      1.25664776     1.92798127     0.00425250
H     -2.00877159     1.24001551     0.04292143
H     -2.42263101     3.47781771    -0.02491108
H     -0.90219430     3.70075921     0.83853827
H     -1.37129176     4.51709365    -1.92622910
H      0.97904787     4.29432716    -2.42832918
H      2.54830790     3.30452330    -0.86345071
H      2.08535229     1.42986348     0.49685964
      14
Molecule      12434 -1500.20571284   O=C1OCC=CC=C1
O      0.03316881    -0.02702436    -0.09650353
C     -0.02800523     1.16108880     0.09718950
O     -1.24360800     1.76260250     0.13833516
C     -1.35600873     3.07857735     0.70351535
C     -0.87598835     4.15282134    -0.22624032
C      0.40707017     4.20374142    -0.60929261
C      1.40931668     3.24990695    -0.16422094
C      1.20755109     1.97811758     0.23327653
H     -2.41628207     3.18908511     0.93458586
H     -0.78958921     3.11145466     1.64510764
H     -1.58587461     4.89804210    -0.56996036
H      0.74999921     5.01235331    -1.24881458
H      2.43809009     3.60442192    -0.17671877
H      2.06153412     1.36998700     0.51183153
      17
Molecule      12435 -1675.54001611   N=C1CCC=CCO1
N     -0.04801391     1.35236147    -0.08292513
C     -0.00003813     0.09188768     0.03847218
C     -1.28060291    -0.71318077     0.05908252
C     -1.44144585    -1.73930517     1.20244012
C     -0.53918239    -2.93815549     1.05736411
C      0.78528506    -2.84345174     0.95851668
C      1.51594982    -1.52848229     1.04058218
O      1.20148262    -0.57089759     0.01117347
H      0.90398305     1.72503768    -0.12430296
H     -2.09273929     0.01524656     0.09290088
H     -1.35099093    -1.24790306    -0.89650111
H     -1.25914883    -1.23999410     2.16474877
H     -2.48619751    -2.06173173     1.22263051
H     -1.01057288    -3.91592523     0.99911339
H      1.39005417    -3.73622793     0.82826189
H      1.34750958    -1.05476752     2.01905937
H      2.59151763    -1.68281705     0.93508236
      15
Molecule      12436 -1486.19091636   N=C1OCC=CCO1
N     -0.07426430     1.35100327     0.14162094
C     -0.00874248     0.10774084    -0.06813284
O      1.18269702    -0.56031354    -0.11082462
C      1.45634733    -1.58697643    -1.07987567
C      0.69785680    -2.87017953    -0.86840680
C     -0.63169601    -2.88391884    -0.86756484
C     -1.41494287    -1.61276968    -1.06634173
O     -1.15790074    -0.60426878    -0.07891667
H      0.87012378     1.72722785     0.21246728
H      1.26575944    -1.18733122    -2.08722849
H      2.53191381    -1.74923230    -0.99189033
H      1.27106035    -3.77799026    -0.70692039
H     -1.18533876    -3.80355247    -0.70493043
H     -1.23158514    -1.19466174    -2.06730153
H     -2.48729245    -1.79574137    -0.98210179
      18
Molecule      12437 -1804.80696673   O=C1CCC=CCC1
O     -0.00082922    -0.05127700    -0.25140922
C     -0.01423566     1.13978737    -0.03158371
C     -1.32664214     1.89731232     0.10558531
C     -1.61205049     2.81976986    -1.10840497
C     -0.73719847     4.04632937    -1.20013037
C      0.59654223     4.06467910    -1.21822332
C      1.50696627     2.86268114    -1.15071776
C      1.28007273     1.93317915     0.07022644
H     -2.11964651     1.14997209     0.18984171
H     -1.31390567     2.50458550     1.01810409
H     -1.52625957     2.21882443    -2.02463133
H     -2.65924915     3.13062645    -1.05166247
H     -1.25972364     4.99810906    -1.26060791
H      1.09085774     5.03044860    -1.29249374
H      1.41291385     2.25925839    -2.06450180
H      2.54637235     3.20224439    -1.12228850
H      1.27538733     2.54021581     0.98297922
H      2.09532882     1.20796822     0.13266889
      17
Molecule      12438 -1694.12245402   O=C1CCC=CCN1
O     -0.01600424    -0.12478867    -0.18127750
C     -0.00959421     1.08985085    -0.07265997
C     -1.34338585     1.83562722     0.01189490
C     -1.38835172     3.35301246    -0.24748681
C     -0.63560968     4.13781772     0.79445682
C      0.68553414     4.04429062     0.92078889
C      1.50645804     3.18666541    -0.01221596
N      1.18278184     1.75841590     0.02485928
H     -2.00186212     1.30990892    -0.68572000
H     -1.73741404     1.62629482     1.01399323
H     -0.97954393     3.56192399    -1.24567448
H     -2.43616352     3.66578482    -0.27618776
H     -1.20633707     4.75776274     1.48063385
H      1.21277549     4.59074056     1.69654969
H      1.41598531     3.57472009    -1.03952759
H      2.56422838     3.26411966     0.24990008
H      1.96153162     1.12191178    -0.06986815
      16
Molecule      12439 -1624.04658908   O=C1CCC=CCO1
O      0.06471434     0.21872231     0.86498462
C      0.03222980     1.20516129     0.17862673
C     -1.32541549     1.84507442    -0.14114424
C     -1.48385159     2.93097115    -1.22093383
C     -0.64353471     4.14753992    -0.93773548
C      0.68524485     4.06573104    -0.91148193
C      1.37157626     2.76432379    -1.21777313
O      1.21387114     1.73653738    -0.21441573
H     -1.98727682     1.00017675    -0.35256410
H     -1.66227732     2.25001013     0.82109199
H     -1.22654625     2.51426498    -2.20390317
H     -2.54311954     3.19821713    -1.27375030
H     -1.14548584     5.08367072    -0.70968538
H      1.30228000     4.92491836    -0.66893619
H      1.03572581     2.36337660    -2.18260751
H      2.45335375     2.89282439    -1.27607635
      15
Molecule      12440 -1499.40940333   O=C1CCN=COC1
O     -0.00207507    -0.01106899     0.37122475
C     -0.04724556     1.17203960     0.12686425
C     -1.35462510     1.93575524     0.05498769
C     -1.48717512     2.86482571    -1.16693631
N     -0.69548826     4.08636377    -1.08253812
C      0.56136496     4.00662158    -1.07310605
O      1.33170415     2.87524960    -1.12541476
C      1.26457098     1.94738092    -0.03855542
H     -2.16169946     1.19895551     0.06956708
H     -1.44378024     2.54829085     0.96287978
H     -1.22391712     2.31053615    -2.07840440
H     -2.53572881     3.15916511    -1.25872654
H      1.16734991     4.91334807    -1.08868582
H      1.46806266     2.47056382     0.90869162
H      2.06042716     1.22230884    -0.21103313
      16
Molecule      12441 -1579.16773937   O=C1NCC=CCN1
O      0.00200031    -0.10194079    -0.10299830
C     -0.01363826     1.11774674    -0.03132346
N     -1.21141616     1.79734033     0.05662269
C     -1.48991718     3.22356705    -0.10056916
C     -0.70707778     4.08920228     0.85788424
C      0.62216271     4.10727890     0.84021305
C      1.40250637     3.26291407    -0.13902502
N      1.16713106     1.82969540     0.02492011
H     -1.98327193     1.16412328    -0.07844853
H     -1.30490217     3.55647749    -1.13522652
H     -2.56088008     3.34973608     0.07340325
H     -1.26189382     4.68178708     1.57888371
H      1.17962884     4.71499483     1.54642187
H      1.18112496     3.59034830    -1.16827428
H      2.47388683     3.41818601     0.00651505
H      1.95204955     1.21764606    -0.13086028
      15
Molecule      12442 -1513.56099687   O=C1NCC=CCO1
O      0.11378524    -0.00256528    -0.45939403
C      0.07076430     1.15515955    -0.13142580
N     -1.09272372     1.83793751     0.12435649
C     -1.27419128     3.27579670    -0.06580631
C     -0.49911464     4.14806671     0.88548637
C      0.65508412     3.83552600     1.46283913
C      1.44095719     2.57462621     1.24431549
O      1.20669465     1.90530436     0.00059446
H     -1.90273406     1.26702403    -0.06645008
H     -1.05138960     3.57087072    -1.10389568
H     -2.34132137     3.46959991     0.08053055
H     -0.94594609     5.11821012     1.08561334
H      1.11190556     4.53762805     2.15661054
H      2.50842811     2.81614340     1.22492495
H      1.29172489     1.86812869     2.07386932
      14
Molecule      12443 -1439.60775093   O=C1OCC=CCO1
O      0.00899517     0.15633612     0.67117209
C     -0.01382666     1.14454204     0.00022506
O     -1.20870574     1.67412103    -0.34812297
C     -1.44576939     2.83695999    -1.16941981
C     -0.72888416     4.06785407    -0.69504102
C      0.60147896     4.08598313    -0.71375460
C      1.33793355     2.87479809    -1.20844830
O      1.15599542     1.70662437    -0.38071015
H     -1.18146472     2.60061920    -2.20816922
H     -2.52871011     2.95866269    -1.12553246
H     -1.31253697     4.89969523    -0.31484893
H      1.17272118     4.93354700    -0.34978823
H      1.05074763     2.63058151    -2.23926921
H      2.41796447     3.02597821    -1.19534480
      17
Molecule      12444 -1676.50010560   N=C1CC=CCCO1
N      0.02547015     1.36843730     0.21181385
C     -0.01248111     0.12155781    -0.00360130
C     -1.33936594    -0.60054520    -0.09225087
C     -1.62286623    -1.34465986    -1.38051985
C     -0.83073574    -2.27148646    -1.91366658
C      0.50414768    -2.66925225    -1.33260423
C      1.45283296    -1.48979271    -1.10979732
O      1.13313265    -0.63636724    -0.00396240
H      1.00055103     1.67023349     0.28190070
H     -1.37404968    -1.31286956     0.74615313
H     -2.10835255     0.15005523     0.08987258
H     -2.56621997    -1.10973771    -1.86519311
H     -1.14554214    -2.77366818    -2.82447064
H      0.37383336    -3.19710927    -0.37703276
H      1.00971621    -3.37066158    -2.00515572
H      2.45339287    -1.86030818    -0.86996700
H      1.52097498    -0.88663450    -2.02489742
      14
Molecule      12445 -1382.16867169   N=C1CN=COCO1
N     -0.01844505     0.77187146     1.08998525
C      0.02544064     0.05122403     0.05557805
C     -1.23896777    -0.26546228    -0.72316871
N     -1.54598023    -1.66951874    -0.96957640
C     -0.70486035    -2.56724471    -1.23144244
O      0.64912651    -2.51316687    -1.40463875
C      1.21895075    -1.23074330    -1.57284419
O      1.21788580    -0.46929913    -0.39491097
H      0.91940313     0.90235532     1.47545586
H     -2.05348623     0.15856798    -0.13438382
H     -1.23556646     0.28229789    -1.67556683
H     -1.03110073    -3.59898214    -1.35025685
H      2.26558360    -1.40252425    -1.82145242
H      0.71433442    -0.70434830    -2.39090556
      15
Molecule      12446 -1456.20035631   N=C1NC=NCCO1
N      0.01003230     1.24289213     0.62531752
C      0.03429384     0.14693278    -0.01518991
N     -1.14482375    -0.28228318    -0.62834094
C     -1.59466209    -1.52933538    -1.05487832
N     -1.00566949    -2.63197878    -1.25752603
C      0.41903770    -2.79146772    -1.05464981
C      1.26596630    -1.53780642    -1.22587912
O      1.13147634    -0.62811207    -0.12438439
H      0.94377081     1.46741230     0.96197038
H     -1.86615123     0.41478980    -0.51239442
H     -2.66647796    -1.48640660    -1.25694586
H      0.60472415    -3.20643061    -0.05416947
H      0.77603996    -3.54469910    -1.76890477
H      2.32738820    -1.79768271    -1.23601404
H      1.02619470    -1.02603288    -2.16545384
      17
Molecule      12447 -1698.91411632   O=C1CC=CCCN1
O     -0.00561307    -0.06601461    -0.15340361
C     -0.03285592     1.14557806    -0.05626333
C     -1.34383278     1.93179865     0.03334925
C     -1.52701563     2.73955996     1.30172484
C     -0.63773395     3.50374810     1.93780430
C      0.78466365     3.80482188     1.54711850
C      1.18201470     3.33687543     0.14357720
N      1.10849478     1.89754762    -0.03779195
H     -1.43200248     2.57655951    -0.85266130
H     -2.13536415     1.18561253    -0.04690136
H     -2.51711532     2.65703618     1.74318507
H     -0.96143536     3.98280972     2.86003862
H      0.94679941     4.89024692     1.60890021
H      1.47003176     3.36252861     2.28489067
H      0.55213485     3.83889647    -0.60127897
H      2.21089174     3.64043181    -0.06727103
H      1.96212513     1.36025168    -0.05077606
      16
Molecule      12448 -1624.17962109   O=C1CC=CCCO1
O      0.00925875    -0.01013551    -0.54951528
C     -0.02966216     1.08622766    -0.06048101
C     -1.35294091     1.83182631     0.11669479
C     -1.63921849     2.45920251     1.46036678
C     -0.87442813     3.41043351     1.98738682
C      0.38815022     3.87045541     1.30344967
C      1.41233870     2.74479610     1.16203667
O      1.14596854     1.71135393     0.20009116
H     -1.36429207     2.61310685    -0.65865611
H     -2.12267023     1.10892319    -0.15261917
H     -2.53030586     2.11805893     1.97824487
H     -1.13247230     3.85367232     2.94454197
H      0.17091075     4.29069393     0.31123705
H      0.86936749     4.66828768     1.87838713
H      2.37241867     3.15355987     0.83380916
H      1.56429211     2.26481270     2.13650809
      18
Molecule      12449 -1804.56914064   O=C1CCCC=CC1
O     -0.01989739    -0.09998272    -0.01027693
C      0.00157562     1.10866083    -0.01034163
C     -1.27899636     1.93412442     0.00258916
C     -1.50038574     2.80802045     1.25560423
C     -0.41542863     3.87332623     1.50816182
C      0.90008329     3.31089280     1.99730695
C      1.65710587     2.44306717     1.32697680
C      1.32298914     1.88094025    -0.04098823
H     -1.26163350     2.58978041    -0.87985825
H     -2.11220747     1.23622849    -0.11489600
H     -2.46827529     3.30901311     1.13719162
H     -1.58665431     2.16404187     2.13816184
H     -0.25847754     4.44647281     0.58159147
H     -0.79401922     4.58971516     2.24352934
H      1.23755376     3.63999888     2.97686172
H      2.57534237     2.08015385     1.77924430
H      2.10046800     1.19185346    -0.37443373
H      1.24669443     2.69570966    -0.77412404
      17
Molecule      12450 -1703.28534728   O=C1CCCC=CN1
O     -0.01290109    -0.11816337     0.16634899
C     -0.00921253     1.09348001     0.05990605
C     -1.27678151     1.90393880    -0.13031649
C     -1.43696665     3.08021502     0.85014325
C     -0.72751312     4.35496670     0.38859945
C      0.74011834     4.22577864     0.09799166
C      1.50748301     3.13616222    -0.00349295
N      1.19080751     1.77790148     0.10374578
H     -1.30057408     2.27875468    -1.16244120
H     -2.09289805     1.18689121    -0.02630651
H     -2.50345088     3.29928231     0.96506973
H     -1.07568867     2.78425320     1.84195250
H     -1.23587267     4.74054352    -0.50895770
H     -0.86387959     5.13736556     1.14766458
H      1.26265271     5.16466376    -0.06353177
H      2.56598498     3.27384513    -0.20230440
H      1.97257506     1.14336313     0.18388509
      15
Molecule      12451 -1516.10868532   O=C1CCCN=CO1
O     -0.24880859    -0.17913104    -0.21276637
C     -0.07816049     0.96951567     0.07242248
C     -1.11399164     2.05594506    -0.07792764
C     -1.37604143     2.79615331     1.24391844
C     -0.36300207     3.91478521     1.48716070
N      1.04721850     3.60844798     1.40236945
C      1.60573737     2.55532748     1.01991591
O      1.15642473     1.31813046     0.58153176
H     -0.78142015     2.76689486    -0.84544341
H     -2.01201852     1.56105972    -0.45015968
H     -2.37675051     3.23998794     1.21769487
H     -1.37398183     2.08396908     2.07704078
H     -0.54465349     4.72623017     0.76830818
H     -0.53137037     4.36164187     2.47460752
H      2.69257117     2.49176531     1.03140646
      15
Molecule      12452 -1503.63379707   O=C1CCOC=NC1
O     -0.00031322     0.52779222    -1.20476110
C     -0.00050612     1.26561328    -0.25094968
C     -1.27338331     1.99559138     0.17936321
C     -1.26897937     2.52327242     1.60807729
O     -0.49778912     3.71996010     1.76114183
C      0.81970152     3.71659970     1.43836792
N      1.59577992     2.84566518     0.96108536
C      1.26575911     1.48316912     0.58505626
H     -1.43875075     2.83214387    -0.51171896
H     -2.10755282     1.30250011     0.02954877
H     -2.27822685     2.81461516     1.90642574
H     -0.91961465     1.76424603     2.31834187
H      1.21746766     4.70614089     1.66370755
H      1.17846437     0.84899638     1.48087457
H      2.09414479     1.07226802     0.00263903
      13
Molecule      12453 -1330.33199698   O=C1CN=COCO1
O      0.01362832     0.59268913    -1.16954603
C      0.00793566     1.24114871    -0.16634888
C     -1.24762616     1.45081884     0.69042254
N     -1.60129280     2.80136628     1.09071953
C     -0.79860949     3.72151805     1.39427976
O      0.56181738     3.73203740     1.49467006
C      1.20521063     2.47751452     1.50054739
O      1.17108420     1.83299775     0.24950239
H     -2.06470269     1.05289149     0.08538787
H     -1.18182082     0.79954847     1.57316422
H     -1.17606755     4.71604344     1.62437215
H      2.25497714     2.68275032     1.70445999
H      0.78064518     1.84121262     2.28511113
      17
Molecule      12454 -1679.66338083   O=C1CNCC=CC1
O      0.28062704     1.23820378    -1.70351958
C      0.10926352     1.52225389    -0.54380266
C     -1.22389009     2.12267450    -0.07655795
N     -1.25076165     2.44053661     1.34124143
C     -0.59311336     3.69358608     1.69196258
C      0.90076277     3.66129994     1.52321420
C      1.65347389     2.66626437     1.05305166
C      1.17518820     1.32558009     0.52982554
H     -1.44541843     2.97968495    -0.73831373
H     -1.98620924     1.36407681    -0.28695060
H     -2.20660901     2.45724426     1.67315742
H     -0.98626586     4.55657687     1.11406816
H     -0.82422979     3.91216735     2.74333397
H      1.39823772     4.58085408     1.82587344
H      2.72570936     2.83012083     0.98907069
H      0.74770385     0.72854794     1.34248926
H      2.00085672     0.77270968     0.07884731
      16
Molecule      12455 -1614.39737598   O=C1COCC=CC1
O      0.23993949     1.16687222    -1.66585433
C      0.11891592     1.47448739    -0.50657111
C     -1.20753762     2.04452559     0.01547333
O     -1.21041173     2.34408158     1.39086039
C     -0.61422928     3.58341147     1.71888952
C      0.87399972     3.65249135     1.51623157
C      1.66675249     2.69735046     1.03106202
C      1.23173417     1.33449350     0.52750161
H     -1.47829134     2.91702678    -0.59930409
H     -1.97533027     1.28048949    -0.14998333
H     -1.10053973     4.40096412     1.15501978
H     -0.85071758     3.75518035     2.77660285
H      1.31864000     4.59958009     1.81736556
H      2.72831485     2.90965136     0.94231347
H      0.86098960     0.72006037     1.35645476
H      2.06391242     0.81287829     0.05219276
      15
Molecule      12456 -1509.55685895   O=C1COCC=CN1
O     -0.03731107    -0.10716950     0.00251656
C     -0.01355332     1.10644618     0.03587416
C     -1.28550477     1.94348883    -0.09002108
O     -1.36780409     3.00581553     0.83207059
C     -0.81923103     4.22640383     0.38344165
C      0.66463857     4.20567944     0.16300132
C      1.47792636     3.14844143     0.10865832
N      1.18012845     1.78455488     0.17411239
H     -1.37268731     2.30281319    -1.12826070
H     -2.11548627     1.26158969     0.10612732
H     -1.33736074     4.56532206    -0.53286254
H     -1.06103470     4.95719503     1.16464649
H      1.13103836     5.17979542     0.04964313
H      2.54221576     3.31689070    -0.01888508
H      1.96696138     1.15310989     0.22291524
      15
Molecule      12457 -1522.02421708   O=C1NC=CCCO1
O     -0.02521961    -0.08179215    -0.15571127
C     -0.02066285     1.10770789     0.03371523
N     -1.18900234     1.79310326     0.34801043
C     -1.55459184     3.13451348     0.16870073
C     -0.78455602     4.21349382     0.01652124
C      0.71382454     4.24981019     0.05363457
C      1.31059887     3.01692768     0.71638144
O      1.11780025     1.82392560    -0.05969827
H     -1.95677251     1.14158767     0.40262016
H     -2.63354297     3.24905878     0.16163864
H     -1.30202082     5.15571915    -0.12909296
H      1.13873977     4.35242720    -0.95436409
H      1.04807397     5.13443224     0.61248114
H      2.39537231     3.11068501     0.80204635
H      0.89568790     2.87439930     1.72017153
      14
Molecule      12458 -1407.34999917   O=C1NC=NCCO1
O     -0.00737782    -0.06362123    -0.22294992
C      0.02317523     1.11424842     0.01712657
N     -1.16222892     1.82439259     0.24779547
C     -1.51473525     3.17567247     0.15724709
N     -0.82456318     4.22873200     0.04603023
C      0.62307028     4.19130990     0.00618763
C      1.28063817     3.04422351     0.76027506
O      1.18198536     1.78545845     0.07809269
H     -1.94430835     1.18497787     0.23823902
H     -2.60022674     3.28024540     0.19831187
H      0.96199816     4.17126219    -1.03849770
H      0.99245874     5.13344459     0.43014003
H      2.35567679     3.21704179     0.84520689
H      0.86416694     2.95148280     1.76994543
      16
Molecule      12459 -1591.06469139   O=C1NCCC=CN1
O      0.00051456    -0.15826944    -0.08519116
C     -0.01631435     1.06048106    -0.07504194
N     -1.09494694     1.78507588     0.36785916
C     -1.45102198     3.13054714    -0.07045532
C     -0.59983868     4.21986120     0.58468759
C      0.85315598     4.13934413     0.21816648
C      1.52078810     3.08486270    -0.25883069
N      1.09341503     1.77923699    -0.51412128
H     -1.85865296     1.16854387     0.59854802
H     -1.38001216     3.21805062    -1.16308301
H     -2.50037866     3.27980223     0.19639111
H     -0.99401711     5.19796761     0.27815126
H     -0.73385887     4.16682929     1.67391737
H      1.43471816     5.04792281     0.33667891
H      2.57031383     3.20621701    -0.50785889
H      1.80779867     1.13787518    -0.82144947
      15
Molecule      12460 -1476.73623119   O=C1NCCN=CN1
O     -0.00123973    -0.15214262    -0.00277494
C     -0.04238817     1.06371710    -0.02254023
N     -1.16597628     1.78254607     0.26095679
C     -1.41703684     3.16832391    -0.10207384
C     -0.48826631     4.15653099     0.60947698
N      0.89687279     4.15957475     0.18493125
C      1.50397189     3.11944084    -0.20454398
N      1.11437585     1.78903835    -0.34943749
H     -1.96068984     1.18368066     0.41962016
H     -1.34236389     3.31717556    -1.18846653
H     -2.44948360     3.38754446     0.18340640
H     -0.87990301     5.16856911     0.45016222
H     -0.53590268     3.97097281     1.69100264
H      2.54920488     3.23182955    -0.50055505
H      1.85423343     1.14987841    -0.60193059
      14
Molecule      12461 -1404.69626162   O=C1NCCN=CO1
O      0.00405393    -0.14080953    -0.10510094
C     -0.09326542     1.03685990     0.10725187
N     -1.13222963     1.81586701    -0.28972523
C     -1.43129431     3.16346959     0.16430797
C     -0.39171370     4.17656102    -0.30960736
N      0.93483382     4.01608715     0.24572548
C      1.39758832     2.94956304     0.71722517
O      0.90653440     1.66513774     0.84073503
H     -1.85247192     1.29154957    -0.75983720
H     -2.41044122     3.43042208    -0.24180229
H     -1.51188639     3.20000262     1.25867749
H     -0.32249198     4.14291131    -1.40425898
H     -0.73290227     5.18619760    -0.05036764
H      2.39292454     2.94331452     1.15749764
      13
Molecule      12462 -1334.58337363   O=C1OCCN=CO1
O     -0.01750947     0.11031490    -0.70568607
C     -0.06747705     1.03483513     0.04019168
O     -1.13152532     1.83711892     0.12261319
C     -1.29044969     2.75435103     1.21654358
C     -0.35831252     3.94732791     1.09445462
N      1.04459172     3.66332155     1.31407102
C      1.53775020     2.51481517     1.22881963
O      0.98997346     1.28371657     0.89666970
H     -2.33281173     3.07296893     1.15238756
H     -1.14203122     2.22953633     2.16616110
H     -0.47942106     4.40465091     0.10445272
H     -0.66084689     4.70792746     1.82451038
H      2.58726615     2.34530746     1.45704237
      16
Molecule      12463 -1565.65306793   N=C1OCCNC=C1
N     -0.01187503     1.03305199     1.01203175
C      0.03861988     0.14980987     0.09213579
O      1.26321929    -0.36231438    -0.27495341
C      1.44688233    -0.95793554    -1.54930097
C      0.78488554    -2.32824776    -1.67948755
N     -0.62027101    -2.20994555    -2.00593137
C     -1.46171177    -1.34211999    -1.36809507
C     -1.19777955    -0.32835641    -0.51419885
H      0.93678189     1.25795035     1.31658590
H      1.09865688    -0.29369607    -2.35018399
H      2.52942192    -1.07535641    -1.64589120
H      1.27224391    -2.88769319    -2.48501586
H      0.95235241    -2.87609497    -0.73875198
H     -1.05180371    -3.01403543    -2.42922206
H     -2.50151571    -1.49680838    -1.64290129
H     -2.05456620     0.23253063    -0.16399516
      15
Molecule      12464 -1495.39710778   N=C1OCOCC=C1
N      0.01472644     0.94643697     1.08280108
C      0.07393054     0.12839417     0.10881594
O      1.28622819    -0.31877766    -0.33754321
C      1.39697838    -0.99894030    -1.57546220
O      0.81193349    -2.25959082    -1.55655856
C     -0.52992760    -2.28974874    -2.00082190
C     -1.45653323    -1.31075853    -1.35227406
C     -1.19239159    -0.32026556    -0.49474015
H      0.95968911     1.17013877     1.40186354
H      0.98658059    -0.37928864    -2.38630986
H      2.47136259    -1.13559983    -1.71092217
H     -0.57375073    -2.14577121    -3.09577359
H     -0.88372616    -3.31044845    -1.81224637
H     -2.49503454    -1.44626592    -1.65048930
H     -2.02132276     0.27068195    -0.12098347
      18
Molecule      12465 -1807.10365138   O=C1CCCCC=C1
O     -0.04235887     0.56265065     1.36481743
C     -0.06163003     1.35802395     0.44201855
C     -1.39794952     1.94232923    -0.00041481
C     -1.60539090     2.27037536    -1.48255829
C     -0.75942692     3.44549254    -1.98461812
C      0.69193226     3.09680303    -2.32093180
C      1.54111474     2.43311638    -1.27578558
C      1.23573091     1.74313790    -0.16791658
H     -2.15672292     1.23951384     0.35463742
H     -1.53740218     2.86283531     0.58609280
H     -1.41974737     1.38148552    -2.09965387
H     -2.66474948     2.51574896    -1.61753408
H     -1.21579432     3.86322728    -2.88928962
H     -0.77851536     4.24730049    -1.23500199
H      0.71122670     2.44330711    -3.20835516
H      1.21287019     4.00843464    -2.64222253
H      2.60603480     2.49888347    -1.50027703
H      2.05816474     1.31582470     0.40079256
      17
Molecule      12466 -1679.04465649   O=C1CCCNC=C1
O     -0.00507446    -0.10235652     0.13221187
C     -0.02571889     1.10854909     0.03087554
C     -1.36722292     1.85106163    -0.07979396
C     -1.36177576     3.08091678    -1.00800042
C     -0.74586247     4.33826210    -0.35339433
N      0.34270690     4.04269693     0.59705475
C      1.36578547     3.19696281     0.07755511
C      1.24247286     1.87433454    -0.09286068
H     -2.08461661     1.10234298    -0.42601314
H     -1.69499995     2.13335192     0.93140806
H     -0.81584379     2.82863764    -1.92317833
H     -2.38814003     3.30783562    -1.31639636
H     -0.36994639     5.02214169    -1.12189359
H     -1.50843468     4.88326934     0.21300673
H     -0.06991145     3.58765389     1.40404769
H      2.30459110     3.69673516    -0.15868104
H      2.10424294     1.27620289    -0.37535082
      16
Molecule      12467 -1616.04584335   O=C1CCOCC=C1
O     -0.01467718     0.65262879     1.42745719
C     -0.05753788     1.38218224     0.45413673
C     -1.40397185     1.90805750    -0.02880799
C     -1.52333379     2.27016881    -1.50588730
O     -0.78346513     3.43984935    -1.81392562
C      0.53573562     3.22032458    -2.23319037
C      1.45324214     2.46166105    -1.32083830
C      1.21529389     1.73032758    -0.22460978
H     -2.15204598     1.15937334     0.25050031
H     -1.62751198     2.81038986     0.55527933
H     -1.21917574     1.43328094    -2.15235744
H     -2.56879946     2.50007114    -1.73589648
H      0.55699187     2.71065338    -3.21679554
H      0.96399924     4.21635707    -2.40363986
H      2.48973465     2.51918547    -1.65510458
H      2.06065529     1.25982699     0.27077185
      17
Molecule      12468 -1680.63727553   O=C1CNCCC=C1
O     -0.03134287     0.76135383     1.49243749
C     -0.04764127     1.40798842     0.46082651
C     -1.41092425     1.86314668    -0.08712987
N     -1.56911828     2.25114551    -1.47339184
C     -0.79788484     3.40381045    -1.90749056
C      0.66065967     3.13073619    -2.29861769
C      1.53487720     2.42974764    -1.30211067
C      1.24334228     1.73636194    -0.19227957
H     -2.10965708     1.05396913     0.14754357
H     -1.71662214     2.70953030     0.54498272
H     -1.43391245     1.46220122    -2.09537632
H     -1.29711580     3.86469677    -2.76956832
H     -0.82902083     4.14446654    -1.09916998
H      0.68157331     2.53643620    -3.22708254
H      1.14149200     4.08054060    -2.57325158
H      2.59385236     2.48444244    -1.55500491
H      2.07019536     1.30445129     0.36668401
      16
Molecule      12469 -1615.76409160   O=C1COCCC=C1
O     -0.04332750     0.96290053     1.55341379
C     -0.03802148     1.46827882     0.44653551
C     -1.39913358     1.79178152    -0.18318351
O     -1.43483938     2.17524611    -1.53342433
C     -0.77956059     3.39642135    -1.81411426
C      0.65172238     3.16391259    -2.28566048
C      1.54530085     2.42095264    -1.33970095
C      1.25439713     1.73159727    -0.22749564
H     -2.00549880     0.88564592    -0.09563496
H     -1.86739145     2.55411340     0.46191832
H     -1.34869058     3.89528297    -2.60637999
H     -0.79053403     4.05387972    -0.93154037
H      0.62893652     2.61096502    -3.23634230
H      1.11511367     4.13156652    -2.52441759
H      2.59835116     2.45556118    -1.61733552
H      2.07466508     1.28679897     0.33065999
      17
Molecule      12470 -1699.53033062   O=C1NCCCC=C1
O      0.01210068    -0.14143961     0.13039160
C     -0.02504099     1.07087287    -0.03100701
N     -1.21821382     1.73926770     0.01985862
C     -1.49844459     3.13763062    -0.24885366
C     -0.66709161     4.09729710     0.60972526
C      0.74710421     4.32010024     0.07159545
C      1.56692654     3.10412470    -0.24610962
C      1.24336862     1.80751777    -0.29512308
H     -1.99900418     1.11815980     0.16782924
H     -1.35629519     3.37582830    -1.31400372
H     -2.56075762     3.28403997    -0.03558292
H     -1.17459986     5.06722250     0.65740234
H     -0.63065540     3.70330371     1.63115242
H      0.69765799     4.93092562    -0.84330930
H      1.31390685     4.93627674     0.78291031
H      2.60512546     3.33995413    -0.47933053
H      2.02975383     1.09627075    -0.52922272
      16
Molecule      12471 -1583.27667137   O=C1NCCNC=C1
O     -0.01168025    -0.17551009    -0.00715436
C     -0.02690450     1.04855669    -0.03195585
N     -1.22378992     1.71707506     0.15494323
C     -1.50973950     3.09934688    -0.15746286
C     -0.67315763     4.08840076     0.66525633
N      0.68361685     4.19779005     0.16994784
C      1.48567175     3.13766872    -0.13329022
C      1.20736093     1.81813359    -0.23914666
H     -2.00329098     1.08012670     0.21915239
H     -1.37469580     3.32702977    -1.22488361
H     -2.56314934     3.27095498     0.08023480
H     -1.12515895     5.08333566     0.60084405
H     -0.69959557     3.77062074     1.71781297
H      1.14744799     5.07581619     0.32517277
H      2.50829690     3.44478999    -0.33873548
H      2.03980901     1.17376833    -0.49236597
      16
Molecule      12472 -1630.82620139   O=C1OCCCC=C1
O     -0.08879459     1.09298333     1.60819422
C     -0.12357451     1.47772063     0.46560884
O     -1.33316906     1.75270994    -0.07910205
C     -1.49975057     2.09977523    -1.45562589
C     -0.83488750     3.42550469    -1.81868058
C      0.62658544     3.25864573    -2.23600166
C      1.46563585     2.36772474    -1.37219187
C      1.14135681     1.62953210    -0.30475367
H     -1.13676892     1.28514533    -2.09571216
H     -2.58335867     2.16379311    -1.57579814
H     -1.38845580     3.89702229    -2.63782292
H     -0.92222024     4.09215429    -0.95370723
H      0.67378278     2.85548743    -3.25933354
H      1.11575002     4.23993852    -2.30310024
H      2.51001175     2.32171195    -1.67937346
H      1.93358222     1.07710874     0.19085294
      15
Molecule      12473 -1515.54957438   O=C1OCCNC=C1
O     -0.04667531    -0.13384838    -0.00739201
C     -0.04320556     1.06967274    -0.09882822
O     -1.24018417     1.67922926    -0.39585374
C     -1.29292879     3.01706664    -0.85991902
C     -0.95866205     4.05138366     0.21478631
N      0.47192530     4.21527994     0.36678575
C      1.35720283     3.18810344     0.34949682
C      1.16581881     1.86664171     0.11474039
H     -0.64174109     3.15845692    -1.73125944
H     -2.32851422     3.15950706    -1.17857593
H     -1.38061930     5.02023087    -0.07129379
H     -1.43826315     3.73887491     1.15404561
H      0.80865593     5.10927716     0.67822700
H      2.37583318     3.51213520     0.54690161
H      2.04650958     1.24069040     0.18135830
      14
Molecule      12474 -1443.06470060   O=C1OCOCC=C1
O     -0.05527247     0.48560621     1.21039564
C     -0.09301187     1.13057068     0.19469806
O     -1.30667462     1.50145169    -0.29488641
C     -1.42606540     2.16612760    -1.54286046
O     -0.84843236     3.43158314    -1.53751860
C      0.48411947     3.46959007    -2.00360561
C      1.41508276     2.46887590    -1.39792502
C      1.16229815     1.50098896    -0.51240937
H     -1.01251465     1.53909151    -2.34532151
H     -2.50131993     2.29283844    -1.67671110
H      0.51425650     3.35352821    -3.10178916
H      0.84809341     4.48255545    -1.79278144
H      2.44068791     2.57057207    -1.75049463
H      1.98748367     0.89033338    -0.16124736
      19
Molecule      12475 -1810.17468272   N=C1CCCCCO1
N     -0.07668622     1.33592154     0.30591131
C     -0.02655360     0.10965070    -0.01672679
C     -1.30871478    -0.69086825    -0.10915626
C     -1.50624902    -1.48831196    -1.41163990
C     -0.82072783    -2.86465685    -1.40647266
C      0.58262199    -2.85923596    -0.77224410
C      1.40555670    -1.60613589    -1.07049701
O      1.18538080    -0.50332359    -0.17979818
H      0.87193642     1.71706869     0.34128728
H     -1.35975768    -1.37176268     0.75115178
H     -2.10838968     0.03985572     0.01832051
H     -2.57899942    -1.62548003    -1.58189139
H     -1.14809757    -0.88792430    -2.25621093
H     -1.44704192    -3.58432456    -0.86631455
H     -0.75722241    -3.23217318    -2.43740119
H      0.52174496    -2.96261208     0.31703878
H      1.14436893    -3.73094681    -1.12691272
H      2.46953956    -1.81972413    -0.94159402
H      1.26125982    -1.27451318    -2.10798472
      17
Molecule      12476 -1624.78705026   N=C1CCCOCO1
N     -0.06706332     1.31170137     0.31517986
C     -0.00985993     0.08705762    -0.00635080
C     -1.27674748    -0.73723060    -0.08168506
C     -1.45686714    -1.52009588    -1.39401479
C     -0.67146843    -2.83563811    -1.39723216
O      0.58421481    -2.74518820    -0.72310025
C      1.36332210    -1.64916509    -1.06006799
O      1.20221430    -0.52381990    -0.19741382
H      0.87617518     1.70623484     0.33848783
H     -1.28685280    -1.43597403     0.76383760
H     -2.09552092    -0.03135603     0.06086689
H     -2.51663462    -1.75452475    -1.54028159
H     -1.16909028    -0.88896634    -2.24228271
H     -1.21953610    -3.60725735    -0.84866961
H     -0.52135969    -3.19810729    -2.42468937
H      2.40959258    -1.92996868    -0.92314390
H      1.19553119    -1.33798446    -2.10198719
      17
Molecule      12477 -1618.50191541   N=C1CCOCCO1
N     -0.07691556     1.33402127     0.29628981
C     -0.01702132     0.10888228    -0.02364162
C     -1.28667687    -0.71041604    -0.10785855
C     -1.46088294    -1.56013146    -1.37229416
O     -0.79856750    -2.81323859    -1.34694111
C      0.48579732    -2.83487748    -0.75643176
C      1.36754671    -1.62982696    -1.06327599
O      1.19469614    -0.50101184    -0.20021944
H      0.86655593     1.72779739     0.32690390
H     -1.35952228    -1.36372505     0.77062781
H     -2.10521455     0.00823157    -0.04133468
H     -2.52084697    -1.79891822    -1.49932215
H     -1.15517674    -0.97755907    -2.25560151
H      0.42443278    -2.95111693     0.33717617
H      0.97458583    -3.73178328    -1.15235011
H      2.41293280    -1.91343355    -0.91532908
H      1.24734350    -1.32665714    -2.11160621
      17
Molecule      12478 -1619.22229628   N=C1COCCCO1
N     -0.10073250     1.28619203     0.42105560
C     -0.02579276     0.11214535    -0.05042840
C     -1.31587074    -0.67793170    -0.22237843
O     -1.37992715    -1.44311454    -1.40757250
C     -0.90658346    -2.77058899    -1.26996531
C      0.53256198    -2.83004880    -0.73106494
C      1.34508720    -1.60949119    -1.15987293
O      1.17912043    -0.46505843    -0.30812565
H      0.83701333     1.67868984     0.53126777
H     -1.46930285    -1.31159223     0.66539150
H     -2.12297278     0.05544989    -0.24926309
H     -1.58311727    -3.35847081    -0.63024492
H     -0.95270739    -3.19110819    -2.27917575
H      0.55147969    -2.88775563     0.36270378
H      1.01943701    -3.74036442    -1.09882680
H      2.41419386    -1.82233784    -1.08944542
H      1.11671013    -1.33096709    -2.19495300
      17
Molecule      12479 -1627.38682199   N=C1OCCCCO1
N     -0.27294646     0.91398110    -0.68310886
C      0.03487425     0.03801234     0.17029786
O      1.28633759    -0.48803984     0.29238366
C      1.52693942    -1.38878672     1.38558799
C      0.93644921    -2.78621550     1.12880541
C     -0.38025691    -2.72926888     0.33831117
C     -1.39563940    -1.73163700     0.88882823
O     -0.86382896    -0.40600922     1.08194494
H      0.55607615     1.17928372    -1.21471173
H      2.61451248    -1.43103699     1.47540746
H      1.11981774    -0.95610685     2.30230352
H      1.65101232    -3.40033298     0.57126119
H      0.78510689    -3.27802171     2.09706423
H     -0.16200718    -2.47417875    -0.70446148
H     -0.85199358    -3.71783756     0.31885131
H     -2.25943055    -1.66213112     0.21637260
H     -1.75317651    -2.03140745     1.87849805
      15
Molecule      12480 -1438.23099516   N=C1OCCOCO1
N      0.11810063     0.92952473     0.75267660
C     -0.05519157     0.03857094    -0.12002030
O     -1.27284718    -0.53418331    -0.25605179
C     -1.44053319    -1.45347971    -1.32985527
C     -0.72208507    -2.77987638    -1.03570568
O      0.50959973    -2.57923021    -0.35383494
C      1.38724733    -1.69334686    -0.95260319
O      0.87392356    -0.35478305    -1.05360647
H      1.08545278     1.24348034     0.72874380
H     -2.51709056    -1.62231119    -1.40932773
H     -1.08750599    -1.00947890    -2.26462172
H     -1.31410942    -3.39878311    -0.35794738
H     -0.56999571    -3.33438599    -1.97413134
H      2.28303454    -1.68719570    -0.32301739
H      1.64320575    -1.97150239    -1.98482347
      20
Molecule      12481 -1936.43586298   O=C1CCCCCC1
O     -0.00197268    -0.06203821    -0.08902274
C     -0.03292344     1.14127273     0.03589386
C     -1.34599436     1.90866341     0.14266492
C     -1.91716337     2.29658909    -1.24363110
C     -0.88394106     2.76536126    -2.28928670
C      0.28995821     3.61576295    -1.76240688
C      1.47203547     2.78116168    -1.23785735
C      1.23363681     1.98954417     0.06782364
H     -2.06944470     1.27991734     0.66870999
H     -1.18750753     2.81339282     0.73814422
H     -2.45645005     1.43679830    -1.65367254
H     -2.66340723     3.08319409    -1.08531190
H     -0.46347687     1.88776167    -2.79719858
H     -1.42048676     3.32535486    -3.06299651
H      0.66664651     4.23473121    -2.58451987
H     -0.05630812     4.31934654    -0.99316338
H      1.76730974     2.07423997    -2.02336379
H      2.33451749     3.43719287    -1.07500695
H      1.15748802     2.69488669     0.90505220
H      2.08197707     1.32578122     0.25402749
      19
Molecule      12482 -1832.97649430   O=C1CCCCCN1
O      0.02010643    -0.07341847    -0.18537978
C     -0.04010465     1.13855447    -0.07348319
C     -1.36753203     1.87566395     0.07020087
C     -1.54910539     2.60629026     1.41642423
C     -0.83729222     3.96237354     1.51739325
C      0.69119778     3.91656290     1.40007146
C      1.20335811     3.34998605     0.06750210
N      1.09388847     1.90424890    -0.05836847
H     -1.48674541     2.59079273    -0.75518169
H     -2.13393838     1.10812460    -0.04903321
H     -2.62139135     2.77143182     1.56992691
H     -1.22239853     1.94756743     2.23110443
H     -1.22998009     4.62440338     0.73226372
H     -1.10477632     4.43183630     2.47131025
H      1.08170491     4.93596212     1.50794758
H      1.11937383     3.32427113     2.21843315
H      0.68836038     3.84976880    -0.76592112
H      2.26481583     3.58810217    -0.04242626
H      1.94272447     1.36574424    -0.14151160
      18
Molecule      12483 -1758.11963472   O=C1CCCCCO1
O      0.47035268     0.09509111    -0.07316802
C     -0.02537489     1.18165605     0.03005122
C     -1.50374919     1.49120564    -0.01642051
C     -1.78853530     2.62965455    -1.02797777
C     -0.86525596     2.65389393    -2.27033856
C      0.49222869     3.35771578    -2.05370489
C      1.43346959     2.64427393    -1.08139724
O      0.72200101     2.33186217     0.13012883
H     -2.02340595     0.56802120    -0.28393790
H     -1.84492659     1.78493197     0.98274416
H     -2.82834902     2.53003934    -1.35604664
H     -1.71448305     3.59608650    -0.51928987
H     -0.70553181     1.63152971    -2.63962373
H     -1.38646958     3.18421258    -3.07460151
H      1.00880742     3.46684878    -3.01555841
H      0.30244841     4.37212330    -1.68141890
H      1.83836183     1.71874991    -1.50662521
H      2.27013214     3.28524282    -0.79368030
      18
Molecule      12484 -1744.28869852   O=C1CCCCOC1
O     -0.07598847     0.59629718     1.43337566
C     -0.12430648     1.37339147     0.50749818
C     -1.45332040     1.95117396     0.02919145
C     -1.64289200     2.00628696    -1.49896621
C     -0.98075677     3.21389743    -2.18009664
C      0.44680749     3.47655655    -1.67838280
O      1.16241993     2.26749483    -1.47275656
C      1.19893495     1.81931418    -0.13891607
H     -2.22732601     1.34279792     0.50396168
H     -1.54714892     2.96244102     0.45274667
H     -1.25324318     1.08341576    -1.94042781
H     -2.71553786     2.02113397    -1.71783950
H     -0.96574213     3.04330895    -3.26195939
H     -1.57657526     4.12084154    -2.01441430
H      1.00625366     4.06394939    -2.41483507
H      0.42949998     4.06213427    -0.74718453
H      1.62167138     2.59482590     0.52579212
H      1.87664076     0.96275530    -0.10517522
      18
Molecule      12485 -1746.77991111   O=C1CCCOCC1
O     -0.05920073     0.07839137     0.71978787
C     -0.05337810     1.19159322     0.24459654
C     -1.35672039     1.93402964    -0.03520936
C     -1.59222841     2.09254924    -1.55414928
C     -0.87496481     3.30765339    -2.16872267
O      0.37053587     3.62903819    -1.57343370
C      1.30190733     2.56703315    -1.48087850
C      1.25495173     1.89243335    -0.10090475
H     -2.15770937     1.34438358     0.41565780
H     -1.33493577     2.92135399     0.44061986
H     -1.29386905     1.16750221    -2.06103735
H     -2.66448985     2.20375027    -1.74742695
H     -0.75474414     3.15555541    -3.25348601
H     -1.48272724     4.20737830    -2.02849990
H      1.15297632     1.83309897    -2.28606823
H      2.29616419     3.00464434    -1.62245816
H      1.41636799     2.67872610     0.64928086
H      2.06293109     1.16222984     0.00039076
      16
Molecule      12486 -1571.79952318   O=C1CCCOCO1
O     -0.02999913     0.04147206     0.63979512
C     -0.04593381     1.09562799     0.06806048
C     -1.25377472     2.01427499     0.02321348
C     -1.77638931     2.27328793    -1.40384402
C     -0.67570582     2.84805410    -2.31855492
O      0.28160711     3.55226932    -1.53011518
C      1.35924820     2.77789107    -1.11537347
O      1.06036645     1.45787586    -0.64969467
H     -2.02349003     1.54091387     0.63426612
H     -0.99152994     2.97177761     0.48300288
H     -2.17605989     1.35018400    -1.83691709
H     -2.61086087     2.97767847    -1.33150202
H     -0.18243718     2.05324000    -2.89128137
H     -1.08740663     3.56905031    -3.02946209
H      2.06296135     2.59230188    -1.93838816
H      1.85418376     3.34304285    -0.31809225
      17
Molecule      12487 -1641.63693452   O=C1CCOCCN1
O      0.01752887    -0.05857839    -0.28575673
C     -0.03922561     1.14153640    -0.08888124
C     -1.36419069     1.86917998     0.11900055
C     -1.48002458     2.68411570     1.41675598
O     -0.84136151     3.94678453     1.37058583
C      0.56872453     3.90595338     1.38783204
C      1.18857444     3.35222852     0.10131568
N      1.09549367     1.90667894    -0.03355123
H     -1.55512576     2.54214335    -0.72665432
H     -2.13146689     1.09200531     0.10554320
H     -2.53532108     2.90510962     1.60101468
H     -1.10669246     2.09423558     2.26930712
H      0.89066655     4.94493082     1.51496093
H      0.93469215     3.32071735     2.24729269
H      0.73189747     3.86724636    -0.75559378
H      2.25309302     3.60425658     0.09756659
H      1.94027191     1.38586405    -0.21435782
      16
Molecule      12488 -1565.33680316   O=C1CCOCCO1
O     -0.12901734    -0.08931442     0.42717954
C     -0.07808552     1.04393400     0.03421957
C     -1.29003789     1.96652738     0.03182860
C     -1.79774412     2.39289068    -1.35275506
O     -0.78955424     2.86370055    -2.23171283
C      0.25839725     3.57152167    -1.60737783
C      1.39852490     2.63828611    -1.21194840
O      1.13133683     1.55797533    -0.30780476
H     -2.08928764     1.42455810     0.54127377
H     -1.05276334     2.84530087     0.63982568
H     -2.25847004     1.54017553    -1.86057786
H     -2.57493151     3.16068242    -1.21591718
H      0.66767627     4.26564703    -2.35106223
H     -0.09512211     4.17946047    -0.76460166
H      1.78540645     2.17793175    -2.12828418
H      2.20645552     3.22148811    -0.75626506
      16
Molecule      12489 -1555.10588878   O=C1CCOCOC1
O      0.05105642    -0.06421701     0.09745340
C     -0.02106170     1.13829282     0.02621234
C     -1.35191690     1.88420474     0.05834104
C     -1.80234855     2.41623657    -1.31629516
O     -0.77190249     2.94236965    -2.14266167
C      0.28720546     3.62699758    -1.53586157
O      1.36402308     2.78564041    -1.21558667
C      1.24226774     2.01529283    -0.03306716
H     -2.11768750     1.20044209     0.43323745
H     -1.26402001     2.71405289     0.76863814
H     -2.23702344     1.59638665    -1.89489097
H     -2.58692193     3.17160401    -1.16483777
H      0.67523125     4.31695047    -2.28850551
H     -0.04717582     4.19323848    -0.64949207
H      1.24769812     2.66992519     0.85640495
H      2.11380925     1.36019458     0.00367245
      17
Molecule      12490 -1632.83046663   O=C1CNCCCO1
O      0.02449948     0.53104472     1.26603161
C     -0.02532698     1.18678025     0.25991454
C     -1.39498887     1.60105222    -0.31891661
N     -1.53760081     1.95619751    -1.71356056
C     -1.02076781     3.26472189    -2.09176199
C      0.38026514     3.59572152    -1.53264031
C      1.28933749     2.37227298    -1.49452200
O      1.14083204     1.54063838    -0.33225338
H     -2.04957064     0.75808232    -0.07913346
H     -1.75098275     2.43732907     0.29665292
H     -1.18063498     1.22634289    -2.31651578
H     -0.99867814     3.29964766    -3.18604035
H     -1.73298355     4.03545375    -1.77005538
H      0.84939102     4.37221194    -2.14805208
H      0.31641410     4.00736538    -0.51860802
H      1.16298804     1.75822207    -2.39604363
H      2.33765312     2.67756922    -1.45171294
      18
Molecule      12491 -1682.17655625   O=C1CNCCNC1
O      0.02220457    -0.08466870     0.50555005
C     -0.04012060     1.06783315     0.13529257
C     -1.39677148     1.73105036    -0.13373004
N     -1.61435977     2.00232543    -1.55393035
C     -1.05328950     3.23230687    -2.10055079
C      0.34420515     3.67173842    -1.57953137
N      1.33026610     2.62042505    -1.38454720
C      1.23754566     1.87834547    -0.13171027
H     -2.16565360     1.04575071     0.23670010
H     -1.48708708     2.67316238     0.41996609
H     -1.34698625     1.19718393    -2.10577808
H     -1.00829364     3.10285029    -3.18786785
H     -1.75182514     4.06240859    -1.91943015
H      0.74128491     4.41709361    -2.28132027
H      0.23508798     4.18928297    -0.61881692
H      1.35960839     1.98725681    -2.17623914
H      1.34605730     2.59952452     0.69258265
H      2.07655271     1.18063830    -0.05979964
      17
Molecule      12492 -1616.98585254   O=C1CNCCOC1
O     -0.21176047     0.82348396     1.42674728
C     -0.17683396     1.30249338     0.31769556
C     -1.43451107     1.26692552    -0.57331753
N     -1.54049139     2.14159589    -1.73277764
C     -0.96045845     3.46510036    -1.54068028
C      0.55565920     3.50904840    -1.84505529
O      1.21216147     2.29697057    -1.52205453
C      1.13987421     1.93454254    -0.16574412
H     -1.55280138     0.22717554    -0.90156439
H     -2.26809757     1.45181552     0.11742688
H     -1.11371387     1.69953071    -2.53832380
H     -1.46361396     4.20123932    -2.18053708
H     -1.16041899     3.77401170    -0.50772541
H      0.71792812     3.63573589    -2.92040375
H      1.02791112     4.36222519    -1.33171924
H      1.35293051     2.78799033     0.49962659
H      1.92528679     1.19283687     0.01206710
      17
Molecule      12493 -1639.13505426   O=C1COCCCN1
O     -0.03066001    -0.02001748    -0.42109204
C     -0.05047024     1.15332449    -0.09775252
C     -1.37958326     1.87519116     0.17294237
O     -1.46450782     2.55145239     1.40903917
C     -0.93591338     3.86239177     1.42765863
C      0.59192541     3.90717357     1.43426165
C      1.22859219     3.32935757     0.16632569
N      1.09799591     1.88376676     0.03538911
H     -1.59434113     2.56131603    -0.66501398
H     -2.14109369     1.09370330     0.17814869
H     -1.32237043     4.43747981     0.56802690
H     -1.32646446     4.32646578     2.33865811
H      0.90308910     4.95488654     1.53182869
H      0.96855602     3.36513725     2.30846171
H      0.81688059     3.84288156    -0.71644717
H      2.30071135     3.54204758     0.17456668
H      1.92665044     1.35754478    -0.19968119
      16
Molecule      12494 -1568.30492295   O=C1COCCCO1
O     -0.06066208     1.03286342     1.60965355
C     -0.00119379     1.45375207     0.48553013
C     -1.29572019     1.59060084    -0.33237714
O     -1.18075167     1.70187550    -1.72748235
C     -0.89356731     3.00944858    -2.18976708
C      0.43256415     3.54598908    -1.62268982
C      1.40302332     2.40847585    -1.31389721
O      1.19702049     1.80392339    -0.02422614
H     -1.86393310     0.68099265    -0.12410910
H     -1.86240606     2.43040782     0.10084113
H     -0.83255829     2.91467775    -3.27776222
H     -1.72427431     3.69302413    -1.95678016
H      0.88921094     4.22859147    -2.34760113
H      0.27719801     4.12653764    -0.70649596
H      1.36505713     1.63484708    -2.08729525
H      2.42599092     2.78609079    -1.25324054
      16
Molecule      12495 -1554.41562836   O=C1COCCOC1
O      0.14283256     0.21003671     1.00703583
C      0.01483801     1.10684453     0.20880714
C     -1.33429320     1.36860534    -0.47179599
O     -1.61498687     2.72580342    -0.73385504
C     -1.05335695     3.24675949    -1.92496038
C      0.42037495     3.59909547    -1.76545944
O      1.21907385     2.46325179    -1.48705277
C      1.19629607     2.01669038    -0.14935687
H     -1.36693146     0.76780387    -1.39642195
H     -2.11145336     0.99284131     0.19896214
H     -1.17424649     2.52877556    -2.75091949
H     -1.62270694     4.15091775    -2.16861763
H      0.79945362     4.02500045    -2.70137601
H      0.53617179     4.35232108    -0.97075231
H      1.19343338     2.86532471     0.55548011
H      2.10955127     1.44126150     0.02365153
      18
Molecule      12496 -1716.57097776   O=C1NCCCCN1
O     -0.03118820    -0.07400539     0.18447608
C     -0.01363280     1.14155802     0.07509254
N     -1.16885810     1.88927190     0.19842323
C     -1.49312002     3.22983691    -0.29709978
C     -0.55378481     3.75027791    -1.39057859
C      0.82034073     4.19328648    -0.85981645
C      1.35823161     3.22876210     0.20576117
N      1.15990295     1.83321887    -0.16628823
H     -1.95378245     1.27885369     0.36079244
H     -2.50973030     3.17954683    -0.70127845
H     -1.52702908     3.95242414     0.53252494
H     -0.42876022     2.96672752    -2.14448768
H     -1.04034231     4.59439835    -1.89087771
H      1.52457221     4.26035091    -1.69620912
H      0.75225461     5.19559687    -0.41932083
H      2.42917141     3.38984484     0.35565685
H      0.87370509     3.43294839     1.17034606
H      1.95377944     1.21626407    -0.10150930
      17
Molecule      12497 -1651.05083157   O=C1NCCCCO1
O      0.06232784     0.03067099    -0.57283713
C      0.05347785     1.14845330    -0.12276724
N     -1.10154454     1.82689599     0.20769905
C     -1.27707471     3.27611015     0.06929328
C     -0.65434349     4.08194048     1.21073679
C      0.87328787     4.00162881     1.23147555
C      1.40059482     2.57290137     1.30185345
O      1.21516428     1.82874114     0.08613740
H     -1.90885175     1.27207230    -0.03520023
H     -0.87655467     3.62586510    -0.89285592
H     -2.35579170     3.45304235     0.04928320
H     -0.96716998     5.12737755     1.10821258
H     -1.06098091     3.71543132     2.16128677
H      1.29040209     4.47961466     0.33636693
H      1.26354823     4.55154190     2.09636054
H      2.48334192     2.57708223     1.45171761
H      0.94368598     2.02757429     2.13656649
      15
Molecule      12498 -1464.07497264   O=C1NCCOCO1
O      0.04764034     0.00293832    -0.50801313
C      0.04427562     1.13101331    -0.08963407
N     -1.10483409     1.83927365     0.19375083
C     -1.23112403     3.29121770     0.06957681
C     -0.52629703     4.04613853     1.19096667
O      0.88429693     3.93125202     1.11704744
C      1.35544560     2.63495354     1.28358795
O      1.21400305     1.80184241     0.13379308
H     -1.92102067     1.30462493    -0.06382306
H     -0.84842631     3.64644467    -0.89628144
H     -2.29897503     3.52429947     0.11290988
H     -0.74559602     5.11447607     1.11165435
H     -0.88863383     3.68134095     2.16437897
H      2.43238212     2.71276956     1.43554212
H      0.87344608     2.14435055     2.14208533
      16
Molecule      12499 -1578.54273994   O=C1OCCCCO1
O      0.10481447     0.36712766    -0.79546619
C     -0.05865173     1.19610365     0.04726050
O     -1.27173066     1.75621295     0.25179828
C     -1.47653448     2.57990551     1.41165160
C     -0.94636079     3.99915711     1.19147268
C      0.39777478     3.98188207     0.44878321
C      1.37746992     2.94362030     0.98207381
O      0.92110096     1.57431875     0.91305714
H     -2.55656735     2.57508784     1.57222008
H     -0.99591285     2.10886098     2.27318852
H     -1.66771636     4.58898859     0.61740794
H     -0.84276242     4.48395956     2.16939227
H      0.22720092     3.79816158    -0.61783465
H      0.88234559     4.96194499     0.51568717
H      2.31844426     2.99437755     0.42281557
H      1.60122539     3.12081847     2.03938202
      14
Molecule      12500 -1390.31374459   O=C1OCCOCO1
O      0.12616886     0.40147083    -0.80595458
C     -0.05827242     1.20937249     0.04870902
O     -1.28317546     1.73569558     0.27484025
C     -1.44240319     2.61300263     1.39167321
C     -0.80799079     3.97665487     1.09956415
O      0.42062907     3.84312832     0.39496957
C      1.33282516     2.96943008     0.95863855
O      0.90374982     1.59570002     0.94214278
H     -2.51998926     2.71941471     1.53560870
H     -1.01298524     2.15325825     2.28579635
H     -1.44577085     4.56867642     0.43960175
H     -0.66665930     4.52912716     2.04055006
H      2.24396988     3.05013247     0.35935362
H      1.54193534     3.19112225     2.01449674
      18
Molecule      12501 -1853.97170611   CC1=CC=CC=CC1
C     -0.06269726     1.52353653     0.02870147
C      0.01562426     0.02382169    -0.00379780
C      0.08053388    -0.67512156    -1.15779411
C      0.01821053    -2.11082459    -1.29102491
C     -0.65691502    -2.97092012    -0.48069043
C     -1.44134700    -2.59566329     0.67185106
C     -1.19678655    -1.53172142     1.45992466
C      0.06039315    -0.71344971     1.31873681
H      0.78352472     1.95277411     0.58172778
H     -0.07266413     1.95356660    -0.97627326
H     -0.97055382     1.85822974     0.54660566
H      0.16976220    -0.11684765    -2.08838808
H      0.45227235    -2.52358382    -2.19953299
H     -0.71537464    -4.01101321    -0.79348225
H     -2.30784182    -3.21744105     0.88839864
H     -1.91004372    -1.25677160     2.23225946
H      0.93298494    -1.38119814     1.33164843
H      0.16629277    -0.01168573     2.15040673
      18
Molecule      12502 -1852.84344409   CC1=CC=CCC=C1
C     -0.11772319     1.55272908     0.02829113
C      0.08098701     0.05539685    -0.01451051
C      0.03726135    -0.60671757    -1.20526457
C      0.07701424    -2.03686169    -1.40630745
C      0.72669847    -2.92470349    -0.63161212
C      1.63826276    -2.48191953     0.48542578
C      0.79915379    -1.77950120     1.52136706
C      0.17096919    -0.61738288     1.27035334
H      0.74691924     2.05573812     0.47810197
H     -0.26954168     1.96937432    -0.97064070
H     -0.98730019     1.81765898     0.64272353
H     -0.16662815    -0.00868760    -2.09197168
H     -0.48344297    -2.40982184    -2.26163107
H      0.60648888    -3.98914130    -0.81311605
H      2.16925372    -3.33153561     0.92080497
H      2.39147717    -1.78625968     0.08888098
H      0.70518722    -2.23365665     2.50441304
H     -0.33839786    -0.12175677     2.09575764
      20
Molecule      12503 -1980.35085815   CC1=CC=CCCC1
C      0.00478198     1.54997217     0.04175402
C      0.02075091     0.04626622    -0.04186305
C      0.04507425    -0.57044443    -1.23641415
C      0.01137215    -1.99249834    -1.56604443
C      0.08601669    -3.08303775    -0.78772436
C      0.28797090    -3.17429861     0.69739603
C      0.85878466    -1.93424769     1.39083125
C     -0.00765295    -0.66793181     1.29065756
H      0.89021162     1.92694652     0.57157184
H     -0.02574966     2.01625426    -0.94634074
H     -0.86500145     1.90332109     0.61236633
H      0.05296168     0.07720763    -2.11147800
H     -0.11335903    -2.18035788    -2.63118888
H     -0.00377070    -4.04560915    -1.28837786
H     -0.66481239    -3.45625117     1.17227149
H      0.95819201    -4.02190481     0.89814947
H      0.99968522    -2.17496683     2.45100801
H      1.85409066    -1.71700429     0.98614746
H      0.31817751     0.03809357     2.06415317
H     -1.04879385    -0.91532637     1.54693942
      18
Molecule      12504 -1787.67344818   CC1=CC=CCOC1
C      0.07077452     1.53066518     0.08127264
C      0.01504672     0.03516695    -0.05462815
C      0.07100216    -0.57974563    -1.24692978
C     -0.02165576    -2.01058984    -1.51407991
C      0.07138026    -3.04696285    -0.66721028
C      0.40496406    -3.04174590     0.79614084
O      0.82265575    -1.81530480     1.34374628
C     -0.11278787    -0.75175852     1.23179189
H      0.95022581     1.84214060     0.66066097
H      0.10971868     2.02500473    -0.89267094
H     -0.80503874     1.91549248     0.62129787
H      0.15248040     0.04648950    -2.13325237
H     -0.21817919    -2.25604530    -2.55604899
H     -0.08177769    -4.04767242    -1.06899270
H     -0.44848234    -3.45965067     1.36372715
H      1.24503399    -3.72821092     0.96926557
H      0.07486442    -0.09514263     2.08837348
H     -1.14111626    -1.13583743     1.33564456
      18
Molecule      12505 -1852.56420237   CC1=CCC=CC=C1
C      0.00720078     1.52513034    -0.08346953
C     -0.03008693     0.01539175     0.00954239
C     -1.19888492    -0.64490539     0.13983547
C     -1.29552246    -2.14866280     0.09903500
C     -0.59495679    -2.71128979     1.31016273
C      0.73451489    -2.58556412     1.47378453
C      1.60052545    -1.79619730     0.62717657
C      1.25834030    -0.65639732    -0.02846883
H      0.56785536     1.96783587     0.74819901
H      0.50717275     1.84499106    -1.00632427
H     -0.99877132     1.95196221    -0.08182405
H     -2.11770347    -0.07744870     0.26675402
H     -2.33978302    -2.46830589     0.06777338
H     -0.80603831    -2.52539892    -0.81049283
H     -1.18387716    -3.24043351     2.05452091
H      1.21170673    -3.09572654     2.30800013
H      2.64951471    -2.08465973     0.60601958
H      2.06098916    -0.11192386    -0.52390574
      20
Molecule      12506 -1974.55957326   CC1=CCC=CCC1
C      0.62906074     1.43200543     0.11532207
C     -0.02160961     0.09000270    -0.08882920
C     -0.08045670    -0.49205907    -1.28740561
C     -0.70878568    -1.83248339    -1.59307595
C     -0.35860877    -2.99970729    -0.69537983
C      0.01559221    -3.01170381     0.58433354
C      0.14972705    -1.86002301     1.54681993
C     -0.59574264    -0.57665063     1.14426647
H      1.44905076     1.36740912     0.84319848
H      1.03407199     1.83576509    -0.81649525
H     -0.08546627     2.15989019     0.52214930
H      0.34334941     0.03382846    -2.14061981
H     -1.80759140    -1.72922258    -1.62784684
H     -0.43493095    -2.11441660    -2.61625761
H     -0.43328104    -3.96562155    -1.19277337
H      0.24429396    -3.98399654     1.01899470
H     -0.22170515    -2.19279509     2.52568019
H      1.21428974    -1.63177766     1.70529152
H     -0.57413233     0.12354742     1.98639615
H     -1.65169634    -0.82746529     0.97760643
      17
Molecule      12507 -1672.25312151   CC1=CCN=COC1
C      0.50034891     1.44566056     0.17073462
C     -0.04608582     0.06811041    -0.07581650
C      0.02592283    -0.56307134    -1.24818648
C     -0.51106365    -1.96012067    -1.47898422
N     -0.08266109    -3.00725399    -0.55433296
C      0.13559768    -2.85893892     0.67807869
O      0.00798453    -1.80797538     1.52932602
C     -0.70417141    -0.64041810     1.08679278
H      1.27029692     1.43018786     0.95294852
H      0.94160911     1.87059646    -0.73442555
H     -0.28448074     2.12944081     0.51984500
H      0.49968787    -0.07196278    -2.09576750
H     -1.61266611    -1.94332250    -1.50848626
H     -0.20757249    -2.29229407    -2.47693263
H      0.50981006    -3.70784972     1.25211355
H     -0.74658504    -0.00105251     1.97116715
H     -1.73250839    -0.93264222     0.83489931
      17
Molecule      12508 -1675.02106578   CC1=NCC=CCO1
C     -0.38074114     1.50145583     0.08741216
C      0.01311162     0.05059156     0.00350020
N     -0.04266087    -0.56801753    -1.09453663
C      0.14973340    -1.98008461    -1.32760195
C      0.85587632    -2.89627318    -0.36706382
C      1.42113525    -2.60672140     0.79893070
C      1.47348420    -1.25568424     1.44628270
O      0.34372994    -0.40485949     1.25465830
H      0.47287405     2.10956072     0.40617963
H     -0.74335307     1.85019260    -0.87841423
H     -1.16096118     1.62889024     0.84510748
H     -0.85157436    -2.39773886    -1.52335258
H      0.66058475    -2.07806614    -2.29820285
H      0.90862475    -3.92448654    -0.72392774
H      1.92869787    -3.39468912     1.35075910
H      1.54535956    -1.36809397     2.53241503
H      2.37730685    -0.71667450     1.12241525
      20
Molecule      12509 -1974.59847885   CC1=CCCC=CC1
C     -0.55801633     1.45732698     0.22366508
C      0.06616940     0.11663799    -0.05658050
C     -0.15192442    -0.54367623    -1.19466891
C      0.44618206    -1.88782743    -1.52287397
C     -0.07628612    -3.02077022    -0.62343252
C      0.27518783    -2.89856563     0.83624297
C      0.72621759    -1.83951272     1.50995397
C      0.98240050    -0.42603310     1.02892547
H      0.20906356     2.21882598     0.41860804
H     -1.17241493     1.80187227    -0.61254372
H     -1.19033352     1.42018117     1.12062097
H     -0.81454349    -0.10163778    -1.93589059
H      0.23742748    -2.14070341    -2.56738536
H      1.54053622    -1.84946528    -1.42910863
H     -1.16841826    -3.09878763    -0.73009529
H      0.31870608    -3.97898832    -0.98896984
H      0.14728668    -3.82033734     1.40278218
H      0.95488211    -1.99065723     2.56359855
H      2.02896762    -0.34277913     0.69089731
H      0.92361864     0.23587014     1.90016236
      17
Molecule      12510 -1672.78336701   CC1=CCOC=NC1
C     -0.57148725     1.41123980     0.20219552
C      0.07479069     0.08080659    -0.05787041
C     -0.04854292    -0.57306543    -1.21422926
C      0.61083686    -1.90330574    -1.43955142
O      0.10757630    -2.95486911    -0.59070430
C      0.22277761    -2.82105553     0.75238059
N      0.56228688    -1.86812795     1.50653237
C      0.89745376    -0.51456307     1.07749450
H      0.17751374     2.16047379     0.48987397
H     -1.10639695     1.78219101    -0.67596463
H     -1.28001559     1.34557762     1.03745446
H     -0.64705839    -0.15995412    -2.02143725
H      0.43206422    -2.27045653    -2.45154940
H      1.69833863    -1.83982343    -1.29571896
H     -0.05325830    -3.77363126     1.20733360
H      1.96761914    -0.46845879     0.81973331
H      0.79018520     0.12297928     1.96164100
      20
Molecule      12511 -1979.25522662   CC1=CCCCC=C1
C      0.01905973     1.58442900    -0.12290826
C     -0.02790790     0.07613736    -0.00269291
C     -1.21086885    -0.55936567    -0.02683775
C     -1.46250409    -2.03962138     0.07397381
C     -0.48843554    -2.91876442    -0.72924525
C      0.89380044    -3.08120778    -0.09355713
C      1.68284714    -1.82956079     0.16155443
C      1.29205411    -0.54675891     0.17641078
H      0.61806136     1.89474582    -0.98827038
H     -0.97978445     2.01379899    -0.23129446
H      0.48964105     2.03582107     0.75988369
H     -2.10072946     0.05708035    -0.13728105
H     -1.44678789    -2.35409090     1.12865467
H     -2.48335941    -2.23688916    -0.27237277
H     -0.92550304    -3.91685392    -0.85029012
H     -0.38144944    -2.49956752    -1.73617298
H      0.80114586    -3.63325227     0.85467491
H      1.49953455    -3.73706275    -0.73512868
H      2.73860834    -2.01050739     0.35940345
H      2.08310023     0.17859361     0.36424767
      18
Molecule      12512 -1786.82442787   CC1=CCOCC=C1
C      0.00870063     1.56855958    -0.21026157
C     -0.03314986     0.07510276     0.01072809
C     -1.20183234    -0.57690735     0.11032893
C     -1.32873662    -2.06072090     0.31659845
O     -0.56887192    -2.82317229    -0.61870360
C      0.75901208    -3.06589108    -0.23296895
C      1.60873686    -1.86957996     0.08348961
C      1.27837868    -0.57164189     0.14445451
H      0.56114609     2.06914760     0.59494152
H      0.52565412     1.81637252    -1.14546869
H     -0.99484174     1.99827715    -0.25351937
H     -2.12786018    -0.01478334     0.01901174
H     -1.03831594    -2.33611429     1.34406808
H     -2.37004838    -2.36874318     0.18028179
H      0.80512479    -3.76524745     0.62426329
H      1.20985820    -3.60167320    -1.07987466
H      2.65201802    -2.13036679     0.25952424
H      2.09587971     0.12155729     0.33875197
      22
Molecule      12513 -2109.15533429   CC1=CCCCCC1
C     -0.15872996     1.54051874     0.02210201
C     -0.01450845     0.04097985     0.00699063
C     -0.04810831    -0.65170627    -1.13484007
C      0.08667469    -2.15055328    -1.26752809
C      1.40240303    -2.73665261    -0.71818673
C      1.49357540    -2.77941425     0.81289517
C      1.47502182    -1.42035850     1.52652006
C      0.16804304    -0.61957373     1.36265485
H      0.71934149     2.01889154     0.47659982
H     -0.28558022     1.94933132    -0.98402706
H     -1.02233173     1.84820477     0.62688494
H     -0.18329724    -0.09902163    -2.06275168
H     -0.75431716    -2.65126864    -0.76318204
H     -0.00130697    -2.41807565    -2.32572128
H      1.51117743    -3.76114082    -1.09575715
H      2.24625686    -2.16423065    -1.12436618
H      0.66338000    -3.38933596     1.19840314
H      2.41203740    -3.30912884     1.09509477
H      1.63967414    -1.59623240     2.59687057
H      2.31768988    -0.80771898     1.18052490
H      0.13019471     0.15189912     2.13941046
H     -0.68113791    -1.28936799     1.56525109
      20
Molecule      12514 -1917.03201518   CC1=CCCCOC1
C     -0.23357122     1.51307970     0.05865317
C      0.03396568     0.03051304     0.01560829
C     -0.01882120    -0.65793177    -1.12777927
C      0.17501173    -2.14498538    -1.31409587
C      1.39762005    -2.76199075    -0.61735221
C      1.34970520    -2.71375385     0.90956021
O      1.48015238    -1.41301936     1.44707589
C      0.32247718    -0.60482658     1.36903642
H      0.64189795     2.06217523     0.42925341
H     -0.49464744     1.90774574    -0.92662837
H     -1.05823441     1.74805688     0.74512170
H     -0.25158155    -0.10216990    -2.03465159
H     -0.72787050    -2.67578000    -0.97182179
H      0.24424954    -2.35432733    -2.38693208
H      1.48255458    -3.81452268    -0.91794482
H      2.30980596    -2.25526035    -0.95232801
H      0.41641426    -3.18072400     1.27186737
H      2.18595668    -3.28783337     1.32315921
H      0.47496220     0.18665977     2.11021800
H     -0.56031197    -1.18374104     1.69743018
      20
Molecule      12515 -1918.84991011   CC1=CCCOCC1
C     -0.23331787     1.53515227     0.01874882
C      0.01091607     0.04738256     0.00945690
C     -0.03467695    -0.65121819    -1.12936460
C      0.14442887    -2.14191664    -1.29328303
C      1.35379007    -2.75690871    -0.58106284
O      1.24344502    -2.78639785     0.82843426
C      1.44648862    -1.54378696     1.46998622
C      0.26254601    -0.57498610     1.37161565
H      0.63641484     2.07766051     0.41253400
H     -0.45148688     1.92064009    -0.98065436
H     -1.07672847     1.79078797     0.67400971
H     -0.25472238    -0.10366980    -2.04392721
H     -0.75389233    -2.67336581    -0.94580374
H      0.23868122    -2.37416063    -2.36078136
H      1.45629398    -3.80403814    -0.88634014
H      2.27178891    -2.22449563    -0.87973976
H      1.61815135    -1.78684417     2.52441098
H      2.35765587    -1.05853245     1.08261261
H      0.43171764     0.22274742     2.10533635
H     -0.63816039    -1.10906397     1.70719014
      20
Molecule      12516 -1917.20646281   CC1=CCOCCC1
C     -0.20753001     1.52380971    -0.00586014
C      0.01193163     0.03308470     0.00711624
C     -0.03428234    -0.68249492    -1.12020112
C      0.14788769    -2.17855728    -1.24688962
O      1.33578077    -2.70879478    -0.68179817
C      1.31707937    -2.84265462     0.72378838
C      1.46549465    -1.52384089     1.48442908
C      0.26104651    -0.57527812     1.37676962
H      0.67473767     2.05580238     0.37395428
H     -0.42530763     1.89743776    -1.00966691
H     -1.04126919     1.80270490     0.65212217
H     -0.24100874    -0.15973413    -2.05207650
H     -0.72588299    -2.70447366    -0.81978379
H      0.19036711    -2.44474624    -2.30737768
H      0.39128535    -3.35434452     1.04337758
H      2.15684182    -3.50229653     0.96800335
H      1.62567421    -1.76806464     2.54278199
H      2.37010236    -1.01615760     1.13060756
H      0.39094655     0.23459845     2.10304403
H     -0.64399591    -1.11419383     1.69785346
      18
Molecule      12517 -1729.91998669   CC1=CCOCOC1
C     -0.32560396     1.42701638     0.06409517
C      0.10862195    -0.01881051     0.03516882
C      0.02549403    -0.73785433    -1.08668469
C      0.30978555    -2.19678329    -1.33478942
O      1.28406715    -2.82967763    -0.52866490
C      1.04627700    -2.79258900     0.84693026
O      1.46107470    -1.59839572     1.44408760
C      0.54240760    -0.52830974     1.39514401
H      0.51728306     2.08886739     0.30042350
H     -0.74952934     1.74064051    -0.89249979
H     -1.08217726     1.59771103     0.84150488
H     -0.36722081    -0.23483996    -1.97024552
H     -0.64462633    -2.75385398    -1.26908147
H      0.66675185    -2.32125252    -2.36255236
H     -0.02130855    -2.98559549     1.06526449
H      1.66547538    -3.58079633     1.28250898
H      1.02585520     0.28581704     1.94615304
H     -0.37007985    -0.78849814     1.96542858
      19
Molecule      12518 -1811.75977164   CC1=NCCCCO1
C     -0.20553534     1.50661495     0.02392420
C      0.03691452     0.02422086    -0.03745944
N     -0.00485817    -0.60474019    -1.13222496
C      0.05396966    -2.05674227    -1.22382345
C      1.27135795    -2.75522631    -0.60364381
C      1.27469922    -2.71901344     0.92431071
C      1.36686867    -1.30666960     1.48581452
O      0.22572350    -0.48219124     1.23046982
H      0.67718398     2.02342526     0.41658047
H     -0.44994592     1.89114758    -0.96543407
H     -1.02787932     1.71584775     0.71649738
H     -0.85878453    -2.47517831    -0.77148373
H      0.01301503    -2.30735394    -2.28895473
H      1.27697322    -3.79695604    -0.94585478
H      2.18779579    -2.29141320    -0.99171464
H      0.36698055    -3.19756885     1.31372187
H      2.12774239    -3.28822357     1.31503954
H      1.44523474    -1.33408700     2.57638696
H      2.26400525    -0.80536091     1.09510636
      17
Molecule      12519 -1626.02951900   CC1=NCCOCO1
C      0.00692127     1.51248566     0.21947650
C     -0.01768109     0.03561677    -0.05721383
N     -1.08178366    -0.63785951     0.04958077
C     -1.13371005    -2.08768813    -0.02930224
C     -0.42375129    -2.76237939    -1.19941658
O      0.98913202    -2.63810876    -1.12582645
C      1.43889188    -1.35714968    -1.39917384
O      1.25230789    -0.40935206    -0.35623849
H      0.74952828     1.72873983     0.99476344
H      0.31272669     2.06486135    -0.67544156
H     -0.97571008     1.84965673     0.54600188
H     -0.72107348    -2.50356152     0.90106717
H     -2.18997162    -2.38004144    -0.06518763
H     -0.63569746    -3.83572032    -1.18601843
H     -0.78690417    -2.34801344    -2.15345467
H      2.52074685    -1.41747699    -1.52801221
H      0.95896618    -0.96603906    -2.31196831
      18
Molecule      12520 -1849.37206170   CC1C=CC=CC=C1
C     -0.37681118     1.52477000     0.01402629
C     -0.03151083     0.02079602     0.00248546
C      0.72524243    -0.39526080    -1.24019060
C      1.98419929    -0.02676667    -1.54807681
C      2.92637540     0.66466316    -0.70171830
C      2.93962326     0.65728710     0.65578523
C      2.01407026    -0.04339801     1.51280671
C      0.74930555    -0.40865815     1.22556249
H      0.52871559     2.13527033     0.00851370
H     -0.97210377     1.78648134    -0.86707503
H     -0.95478096     1.77682724     0.90936071
H     -0.97990527    -0.52722491     0.00876332
H      0.18536869    -1.01270632    -1.95457165
H      2.35775559    -0.30114768    -2.53320349
H      3.76229281     1.14243599    -1.20751051
H      3.78530289     1.12962459     1.15032928
H      2.40675170    -0.32842721     2.48741610
H      0.22341032    -1.03388639     1.94359228
      16
Molecule      12521 -1663.74032805   OC1C=CC=CC=C1
O      0.24728211     1.29848282    -0.37389849
C      0.05393745    -0.08386035    -0.05453280
C      0.75238003    -0.48101702     1.21973937
C      0.40405815    -0.05502732     2.45336435
C     -0.78327815     0.66594886     2.82509059
C     -1.96878158     0.67709868     2.15565424
C     -2.27384856    -0.02983972     0.94118854
C     -1.40347506    -0.46073797     0.00235817
H     -0.15110228     1.80915752     0.34009802
H      0.52069376    -0.61213175    -0.88991001
H      1.64664636    -1.09015911     1.11795922
H      1.08560695    -0.28214729     3.27095778
H     -0.75528206     1.16377544     3.79138658
H     -2.80353814     1.18303870     2.63476717
H     -3.32907666    -0.24062394     0.77804796
H     -1.78676507    -1.05786124    -0.82084186
      20
Molecule      12522 -1971.05932544   CC1C=CCCC=C1
C     -0.84847163     1.29755007     0.08424860
C      0.04565939     0.03284704    -0.00039756
C      0.66831040    -0.03799558    -1.37210560
C      1.92223412     0.17440685    -1.76821895
C      3.12250285     0.49937220    -0.91584586
C      3.29763294    -0.39232646     0.32364049
C      2.22778841    -0.25657031     1.37528884
C      0.91692967    -0.06763620     1.22605538
H     -0.23749970     2.20341969     0.02948353
H     -1.56799553     1.32187111    -0.74005389
H     -1.40905860     1.31788124     1.02467903
H     -0.64940559    -0.82139918     0.06740096
H     -0.06491882    -0.24403262    -2.15181229
H      2.11456036     0.11353999    -2.83782922
H      4.02429770     0.41672212    -1.53279509
H      3.07765194     1.54748189    -0.58987265
H      3.36894949    -1.44034203     0.00017329
H      4.26502446    -0.15950995     0.78475099
H      2.58897592    -0.33583682     2.39950691
H      0.33218414     0.00179543     2.14392130
      17
Molecule      12523 -1670.10641162   CC1C=CCOC=N1
C     -0.66674228     1.45785296     0.09192896
C      0.05367471     0.09284401     0.01970080
C      0.62830008    -0.10834221    -1.36170771
C      1.89716712    -0.02492641    -1.74709380
C      3.06310637     0.30327008    -0.85977184
O      3.12796764    -0.37576928     0.39864749
C      2.11536913    -0.27742786     1.29716165
N      0.87977732    -0.05976419     1.20141651
H      0.05127633     2.27394857    -0.03374037
H     -1.42329391     1.54183216    -0.69395250
H     -1.15101073     1.56763744     1.06523390
H     -0.73055393    -0.66998013     0.14107675
H     -0.12605229    -0.31268951    -2.12067691
H      2.13914377    -0.16102888    -2.79822251
H      4.00012834     0.03420955    -1.35341058
H      3.09924289     1.38564563    -0.66557343
H      2.53320939    -0.46130181     2.28878388
      18
Molecule      12524 -1784.65450013   OC1C=CCCC=C1
O      0.61597627     0.44738705    -1.05669208
C     -0.00878873    -0.30210694     0.00001203
C      0.77675008    -0.07199924     1.26730357
C      0.39777715     0.28128075     2.49569980
C     -0.98620212     0.48096144     3.05580725
C     -2.08578812    -0.39348979     2.43542105
C     -2.37446959    -0.09823407     0.98520704
C     -1.49597142    -0.04810232    -0.01366447
H      0.56097134     1.37661835    -0.80521058
H      0.15212336    -1.34547216    -0.31512580
H      1.84450354    -0.17631309     1.08211147
H      1.19853410     0.44465523     3.21584472
H     -0.94905512     0.28242558     4.13405063
H     -1.27070602     1.53904168     2.96292149
H     -1.80212687    -1.44837489     2.55298907
H     -3.00463796    -0.26115167     3.01607898
H     -3.41919167     0.07476621     0.73511625
H     -1.85916714     0.15434564    -1.01917310
      20
Molecule      12525 -1977.25911900   CC1CC=CC=CC1
C      0.02550278     1.59035950     0.01218201
C     -0.01523659     0.05467535     0.00436475
C      0.56800109    -0.47155554    -1.31866594
C      0.40640122    -1.93693716    -1.61239687
C      0.28619116    -2.95961063    -0.75373020
C      0.32618344    -2.96632838     0.70620921
C      0.51416595    -1.95243902     1.56287625
C      0.68994547    -0.49028790     1.25989087
H      1.05904830     1.95547884    -0.03037046
H     -0.50857713     2.00795109    -0.84745563
H     -0.43178411     1.99646344     0.92020483
H     -1.06555040    -0.26117333     0.05218982
H      0.09907288     0.08554070    -2.14066524
H      1.63541870    -0.20427157    -1.37580583
H      0.38419135    -2.18345188    -2.67231590
H      0.16643524    -3.94703556    -1.19512657
H      0.21359003    -3.95538743     1.14571337
H      0.54492892    -2.20383321     2.62125517
H      1.76453890    -0.25424093     1.20265279
H      0.32602825     0.07631925     2.12682650
      18
Molecule      12526 -1791.27158748   OC1CC=CC=CC1
O     -0.11387470     1.47265839     0.12656136
C      0.03366409     0.05889421     0.00287713
C      0.79514063    -0.51361240     1.21197556
C      1.28212812    -1.92623715     1.04217608
C      0.60761685    -2.94275075     0.48757839
C     -0.75555368    -2.95835937    -0.03842305
C     -1.59708832    -1.94327248    -0.28471151
C     -1.39246783    -0.46336770    -0.15033141
H      0.76561992     1.86143794     0.16207213
H      0.60175007    -0.18630173    -0.90780831
H      1.66062399     0.13454837     1.40067649
H      0.15920407    -0.42440109     2.10407123
H      2.28715689    -2.12892573     1.40352414
H      1.11184239    -3.90610158     0.45126758
H     -1.13701381    -3.95668199    -0.24329023
H     -2.58928263    -2.21153933    -0.64303010
H     -1.98339888    -0.08814893     0.69854820
H     -1.82533178     0.03101345    -1.02951262
      20
Molecule      12527 -1971.76652862   CC1CC=CCC=C1
C     -0.36570926     1.49382084     0.07251013
C      0.10140111     0.03010966     0.04744039
C      0.61507861    -0.34368743    -1.35912538
C      0.85249446    -1.81166945    -1.60324947
C      1.40506924    -2.71478015    -0.79465526
C      2.00584165    -2.56278887     0.57480146
C      1.90411407    -1.27011747     1.33583078
C      1.12074690    -0.21076994     1.13931130
H      0.46617004     2.17424837    -0.14427141
H     -1.14825515     1.67274416    -0.67146322
H     -0.76751470     1.76225709     1.05491915
H     -0.77510940    -0.60287871     0.24745471
H     -0.11653945     0.01114989    -2.09522878
H      1.53428862     0.22554881    -1.55778729
H      0.52506762    -2.16947024    -2.57780254
H      1.48153535    -3.73315746    -1.17435962
H      1.60230564    -3.36207635     1.21971873
H      3.07349979    -2.82605513     0.49405594
H      2.56023170    -1.23991295     2.20503093
H      1.20928261     0.59886651     1.86278211
      17
Molecule      12528 -1672.11004935   CC1OC=NCC=C1
C     -0.58212461     1.29245953     0.11792321
C      0.12236991    -0.05483685     0.09725451
O      0.52820797    -0.26595103    -1.27607122
C      1.07069419    -1.45485383    -1.63944615
N      1.54119275    -2.43298420    -0.99743031
C      1.70623816    -2.52744394     0.44822105
C      1.98685946    -1.25079093     1.21253872
C      1.28637710    -0.13186710     1.05296015
H      0.11608760     2.09048717    -0.15269724
H     -1.41368659     1.30359089    -0.59030257
H     -0.97089664     1.49613626     1.12009937
H     -0.59987026    -0.84757316     0.34057555
H      1.06907229    -1.50184424    -2.72979467
H      0.82326468    -3.03129048     0.87408752
H      2.53392357    -3.22499829     0.61481844
H      2.81451889    -1.27465951     1.91764143
H      1.53690544     0.76680540     1.61032474
      18
Molecule      12529 -1785.52736580   OC1CC=CCC=C1
O      0.11948141     1.49613123    -0.14399521
C      0.04574706     0.07733238     0.01738207
C     -1.40442186    -0.38686850     0.22884710
C     -2.32884254    -0.02888906    -0.90920468
C     -2.17825798    -0.39036206    -2.18275378
C     -1.08307322    -1.23934142    -2.77633429
C      0.31514296    -1.16742521    -2.21892240
C      0.78720335    -0.63285345    -1.09176498
H     -0.31012575     1.69430389    -0.98455645
H      0.59003703    -0.10934610     0.95071101
H     -1.40508088    -1.47214298     0.39720095
H     -1.76854953     0.07630264     1.15064477
H     -3.19945204     0.57028545    -0.65348283
H     -2.94321631    -0.08304742    -2.89330987
H     -1.40909634    -2.29465915    -2.76854676
H     -1.00992217    -1.00333288    -3.84681189
H      1.04779989    -1.62800421    -2.88135814
H      1.86457377    -0.67238117    -0.94341427
      20
Molecule      12530 -1977.04137321   CC1CCC=CC=C1
C     -0.11269095     1.55498576     0.03974274
C      0.00534472     0.02144214     0.00972093
C      0.62179995    -0.44506505    -1.32476827
C      0.42593993    -1.92373593    -1.67515258
C      1.05846266    -2.93757450    -0.76517170
C      1.47180066    -2.79239628     0.50261431
C      1.38820024    -1.63809367     1.39390958
C      0.76839547    -0.46192930     1.21939610
H      0.87420148     2.02427793    -0.04519966
H     -0.73070205     1.92011800    -0.78628415
H     -0.56450315     1.89827661     0.97611292
H     -1.01641590    -0.38610892     0.06714845
H      0.17909207     0.14822283    -2.13397041
H      1.69298702    -0.21022766    -1.31864073
H     -0.64937233    -2.14440052    -1.76045991
H      0.82121175    -2.08851844    -2.68717099
H      1.19820904    -3.91879710    -1.21576015
H      1.92777269    -3.66736513     0.96200779
H      1.88041182    -1.78629210     2.35311702
H      0.81595770     0.24556617     2.04555595
      18
Molecule      12531 -1787.04342868   CC1OCC=CC=C1
C     -0.23778151     1.46272976    -0.00722720
C      0.05590766    -0.03397365     0.01963083
O      0.71652169    -0.34977270    -1.21140313
C      0.50898802    -1.65113914    -1.69747067
C      0.96173355    -2.78681619    -0.82508336
C      1.40801075    -2.75592956     0.43949070
C      1.48658662    -1.62131956     1.35413601
C      0.89443192    -0.42884228     1.21168471
H      0.69632565     2.02762658    -0.08447191
H     -0.86411038     1.71350291    -0.86644833
H     -0.75432582     1.77001045     0.90727337
H     -0.89758018    -0.58771266     0.05646248
H     -0.55121024    -1.81234439    -1.97199607
H      1.07088362    -1.69300978    -2.64082072
H      0.93905237    -3.75027840    -1.33300447
H      1.74280326    -3.70131110     0.86154507
H      2.06322205    -1.79760797     2.25938722
H      1.02670474     0.32208946     1.98666359
      18
Molecule      12532 -1790.01719605   OC1CCC=CC=C1
O      0.06226740     1.40446257     0.15138072
C      0.02252582    -0.00935768    -0.03010885
C     -1.44968602    -0.42554161     0.10085546
C     -1.65346717    -1.90183460     0.44935721
C     -1.04902517    -2.93626839    -0.45831808
C     -0.16438930    -2.79742432    -1.45838118
C      0.52139508    -1.60282846    -1.94557030
C      0.62107531    -0.40428103    -1.35705408
H      0.97977044     1.68696437     0.08312678
H      0.58906710    -0.50409560     0.77964259
H     -1.89304882     0.18797648     0.89149189
H     -1.97016574    -0.17751948    -0.82952405
H     -1.29627857    -2.09391170     1.47285043
H     -2.73488633    -2.09177861     0.49910558
H     -1.40450579    -3.94704766    -0.26325558
H      0.09512045    -3.70577591    -1.99875684
H      1.03125667    -1.73172522    -2.89778866
H      1.16865421     0.38491190    -1.86857775
      22
Molecule      12533 -2106.37421232   CC1CCC=CCC1
C     -0.11497992     1.55722057     0.01466077
C      0.01049793     0.02672517     0.00114310
C      0.64279250    -0.43775760    -1.32314832
C      0.61875171    -1.95558945    -1.58565887
C      1.57382586    -2.77316853    -0.74910164
C      1.63223898    -2.78013491     0.58231831
C      0.75446537    -1.97177518     1.50779162
C      0.75613256    -0.45127422     1.26005053
H      0.87269606     2.03212461    -0.02616828
H     -0.69083672     1.91761528    -0.84430070
H     -0.61326415     1.90834898     0.92445836
H     -1.00743678    -0.39234478     0.04361477
H      0.10457736     0.05492865    -2.14314023
H      1.67962330    -0.07934465    -1.37601105
H     -0.40954289    -2.31967224    -1.43746583
H      0.84154849    -2.12680060    -2.64410315
H      2.26358664    -3.41291119    -1.29545768
H      2.36690331    -3.42523161     1.05945927
H     -0.28302407    -2.33475491     1.44641245
H      1.06900997    -2.15393701     2.54081345
H      1.79377509    -0.09296575     1.22563894
H      0.29202925     0.03258308     2.12912525
      20
Molecule      12534 -1917.18701002   CC1CCC=CCO1
C     -0.28772325     1.45394689     0.06722762
C      0.05794387    -0.03033942    -0.01261406
C      0.73537233    -0.39238117    -1.33970933
C      0.79498067    -1.89028798    -1.66126468
C      1.43183752    -2.80794182    -0.64852010
C      1.47800904    -2.70118132     0.67961585
C      0.92590033    -1.61922457     1.57510928
O      0.92600955    -0.29975369     1.08248983
H      0.61612785     2.06079608    -0.04907003
H     -0.99538076     1.73319153    -0.71905024
H     -0.73144349     1.68815381     1.03834230
H     -0.86735305    -0.62201664     0.10383624
H      0.20714814     0.11017651    -2.15940768
H      1.74897293     0.02443222    -1.30757492
H     -0.22903077    -2.25332026    -1.84701924
H      1.31442759    -2.01721499    -2.61889323
H      1.86630214    -3.70893197    -1.07916051
H      1.93531239    -3.52154372     1.23164511
H     -0.09702592    -1.90676265     1.88718557
H      1.52598098    -1.58070972     2.49121008
      19
Molecule      12535 -1806.05382804   CC1CCN=COC1
C     -0.18541269     1.50915210     0.03681000
C      0.03137827    -0.01069705    -0.00006353
C      0.69627510    -0.44707510    -1.30914558
C      0.73210725    -1.96298320    -1.52969147
N      1.51468462    -2.79036006    -0.62761685
C      1.52329634    -2.69746154     0.62792965
O      0.93400845    -1.82448876     1.49318344
C      0.86797542    -0.42437249     1.20999301
H      0.76890877     2.04620483    -0.01732516
H     -0.79538356     1.83543659    -0.81063560
H     -0.69264623     1.82110036     0.95561428
H     -0.94573036    -0.50716062     0.08385643
H      0.15791224    -0.00419451    -2.15666497
H      1.71922853    -0.04720634    -1.34780621
H     -0.30060192    -2.34459286    -1.51239148
H      1.10506743    -2.15637930    -2.54148968
H      2.04447178    -3.46246746     1.20634896
H      1.89219963    -0.04049684     1.09256237
H      0.45030015     0.00775327     2.12358742
      18
Molecule      12536 -1732.38421638   CC1OCC=CCO1
C     -0.32271925     1.39476952     0.02122049
C      0.09999048    -0.06265150    -0.00282186
O      0.81801522    -0.27380444    -1.19302446
C      0.87864913    -1.60167173    -1.66647397
C      1.40719959    -2.65670407    -0.73317482
C      1.45795724    -2.66395838     0.59742453
C      1.00245941    -1.61943204     1.57976695
O      0.90636299    -0.28647556     1.12692278
H      0.56863524     2.02657221    -0.00953100
H     -0.94697463     1.62098957    -0.84601991
H     -0.87871637     1.61139345     0.93605126
H     -0.77835824    -0.73476419     0.02694145
H     -0.12130214    -1.92520538    -2.01479378
H      1.51188639    -1.55949354    -2.55985189
H      1.73815586    -3.55383136    -1.25510218
H      1.82734031    -3.56658041     1.08282132
H      0.03185422    -1.94725285     1.99972357
H      1.70196341    -1.58673006     2.42268765
      20
Molecule      12537 -1920.58120874   OC1CCC=CCC1
O     -0.02748209     1.42998165    -0.08359544
C      0.02090860     0.00680606    -0.00853383
C      0.85282076    -0.43947291     1.19996284
C      1.10775221    -1.95600044     1.29460597
C     -0.09227100    -2.78599356     1.68445687
C     -1.27400566    -2.79112231     1.06741309
C     -1.64850063    -1.96695025    -0.14170198
C     -1.43821525    -0.44928745     0.00492235
H      0.87593711     1.76016462    -0.04556466
H      0.49742230    -0.39932184    -0.92018568
H      1.82738721     0.06570346     1.13452912
H      0.37142498    -0.07990610     2.11684136
H      1.50494621    -2.30544665     0.32932662
H      1.90835640    -2.12727049     2.02098538
H      0.03809973    -3.43859664     2.54482368
H     -2.04868449    -3.44843327     1.45620112
H     -1.08641107    -2.31866272    -1.02019997
H     -2.70222731    -2.14528289    -0.37761259
H     -1.91303206    -0.09298477     0.92646665
H     -1.93550948     0.06272610    -0.82616133
      17
Molecule      12538 -1618.67385301   OC1CCN=COC1
O      0.02723587     1.39306829     0.11636671
C      0.00731572    -0.02424780    -0.00620433
C     -1.44861218    -0.45681181     0.07527549
C     -1.63786284    -1.97496740     0.14562283
N     -1.23213897    -2.79444854    -0.98461813
C     -0.15200547    -2.68940554    -1.62171987
O      0.88357739    -1.80217652    -1.54346014
C      0.64210085    -0.41031070    -1.34494296
H      0.94431047     1.68181810     0.16793976
H      0.57765363    -0.50042303     0.80847631
H     -1.89183053    -0.01031952     0.97208216
H     -1.98983070    -0.04713935    -0.78667677
H     -1.11029559    -2.35801976     1.03260963
H     -2.69936067    -2.17904111     0.31940089
H      0.09707595    -3.44907245    -2.36447325
H      0.01377661    -0.02303924    -2.15810222
H      1.63095634     0.05173874    -1.43043156
      20
Molecule      12539 -1918.71311305   CC1CC=CCCO1
C      0.02071910     1.55968897     0.10868069
C      0.02382401     0.03692645     0.00738670
C      0.46167899    -0.43383001    -1.38854431
C      0.39234636    -1.91758606    -1.66059346
C      0.75877909    -2.91700180    -0.85673834
C      1.33228306    -2.81180520     0.53502297
C      0.68810853    -1.76502381     1.44787281
O      0.88914154    -0.42881479     1.03496772
H      1.02512155     1.95506550    -0.07371795
H     -0.66318250     2.00003400    -0.62285629
H     -0.28971371     1.86947284     1.10973793
H     -0.99337982    -0.34367675     0.20023220
H     -0.15722935     0.08878553    -2.12724621
H      1.49024039    -0.07757946    -1.55080740
H      0.03204794    -2.18558238    -2.65190850
H      0.67215968    -3.92836354    -1.24902195
H      1.24811463    -3.78432280     1.03559577
H      2.40922938    -2.59618089     0.47454810
H     -0.38928051    -1.97393352     1.54855515
H      1.13779394    -1.83762053     2.44463528
      22
Molecule      12540 -2106.29577364   CC1CCCC=CC1
C     -0.01870025     1.59395787    -0.02370300
C     -0.01749517     0.05845021    -0.00444458
C      0.71476625    -0.47957064    -1.24699992
C      0.62543187    -1.98963344    -1.50382790
C      1.34229014    -2.87822300    -0.47064126
C      0.67770068    -2.94688258     0.88373508
C      0.35117514    -1.90549249     1.64876652
C      0.58614827    -0.44874330     1.32523562
H      1.00311791     1.98830452     0.03520378
H     -0.46908104     1.97991575    -0.94419996
H     -0.58059584     2.00337784     0.82234449
H     -1.06056237    -0.28501962    -0.04863351
H      0.31697278     0.03979779    -2.12839907
H      1.77444931    -0.18890166    -1.18227472
H     -0.42794039    -2.29119267    -1.56680268
H      1.06370313    -2.19105615    -2.48936844
H      1.42345346    -3.89175472    -0.87725694
H      2.37706951    -2.51909120    -0.35869301
H      0.45596430    -3.94389337     1.25857767
H     -0.12081298    -2.10794379     2.60788508
H      1.66770812    -0.24021809     1.31106291
H      0.18102252     0.15907544     2.14167522
      19
Molecule      12541 -1808.79039683   CC1CCCN=CO1
C     -0.09446430     1.54966999     0.01256607
C     -0.03380924     0.02836344    -0.04839148
C      0.82419819    -0.48412185    -1.20252588
C      0.71018050    -1.99242311    -1.41757853
C      1.36622958    -2.82683907    -0.31351131
N      0.83866772    -2.74238792     1.03667348
C      0.50066198    -1.68650695     1.63400641
O      0.42994589    -0.38020082     1.25354559
H      0.91098758     1.96959449     0.11528301
H     -0.54669062     1.95034818    -0.89908870
H     -0.69012929     1.87333834     0.86948231
H     -1.05100627    -0.37419569    -0.16926109
H      0.49977962     0.04037806    -2.10932127
H      1.86967398    -0.19744730    -1.02698666
H     -0.34810024    -2.27199874    -1.50615210
H      1.18496789    -2.26531524    -2.36782384
H      1.33090619    -3.88259217    -0.60445637
H      2.43461086    -2.56425943    -0.26438113
H      0.24602119    -1.74861869     2.69386555
      19
Molecule      12542 -1806.10591133   CC1CCOC=NC1
C      0.01813579     1.58539390    -0.02093713
C     -0.00594407     0.05090123    -0.02281510
C      0.77699306    -0.51759148    -1.20982760
C      0.53597611    -2.00145349    -1.44241248
O      1.11758705    -2.89475061    -0.48949132
C      0.79383273    -2.83810351     0.83263549
N      0.50318657    -1.89408645     1.61266136
C      0.52658681    -0.47351979     1.32163115
H      1.04402711     1.96318535     0.06190918
H     -0.41038272     1.98869254    -0.94391467
H     -0.55396504     1.99149844     0.81938150
H     -1.05139336    -0.27699633    -0.12071575
H      0.47579061     0.00072586    -2.12961825
H      1.85234130    -0.33389577    -1.08256116
H     -0.54524392    -2.19673026    -1.48647690
H      0.97201059    -2.31394657    -2.39493835
H      0.86316955    -3.84842233     1.24013031
H      1.57032346    -0.13691033     1.43052176
H     -0.02844072     0.02209255     2.12664843
      17
Molecule      12543 -1622.94091740   CC1CN=COCO1
C      0.05838596     1.54471118     0.10316176
C      0.01535312     0.02450796     0.01849811
C      0.49561675    -0.48598239    -1.34383070
N      0.48779886    -1.91304713    -1.60023759
C      0.81370285    -2.81210240    -0.78077176
O      1.16075801    -2.77404672     0.53760931
C      0.59016044    -1.79657278     1.40486363
O      0.84175079    -0.48065544     1.06967789
H      1.08033883     1.90711146    -0.04400560
H     -0.58267554     1.99246013    -0.66134551
H     -0.28477650     1.87940295     1.08512208
H     -1.01513387    -0.32985734     0.18700185
H     -0.11410076    -0.00833938    -2.11976784
H      1.52480818    -0.12761084    -1.49206214
H      0.89756016    -3.84106443    -1.13219520
H     -0.49490527    -1.98431890     1.45685461
H      1.05989644    -1.98613319     2.37134727
      20
Molecule      12544 -1914.57531561   CC1COCC=CC1
C      0.00566168     1.60986478    -0.06694444
C     -0.01670516     0.07544209    -0.02651634
C      0.85167869    -0.50093304    -1.15189897
O      0.52642046    -1.84004746    -1.46545864
C      1.16801945    -2.82887765    -0.69452026
C      0.83823648    -2.88662388     0.77587865
C      0.50938787    -1.90341760     1.61395627
C      0.38741878    -0.42051326     1.37090954
H      1.02405293     1.99481854     0.06612652
H     -0.37093720     1.98781646    -1.02279449
H     -0.61308992     2.03576415     0.72923968
H     -1.03850210    -0.26844347    -0.23202648
H      0.67540834     0.06894673    -2.07162968
H      1.92354480    -0.40466578    -0.90571127
H      0.88533714    -3.78048614    -1.15850086
H      2.26641110    -2.74306637    -0.80771235
H      0.93408793    -3.88766648     1.19505658
H      0.35399386    -2.18796271     2.65372547
H      1.35331287     0.04216217     1.63626436
H     -0.32488825    -0.01101612     2.09852383
      17
Molecule      12545 -1625.27399760   CC1OCCN=CO1
C     -0.03337771     1.52604303    -0.02904910
C      0.00973651     0.01191150    -0.04333919
O      0.86983799    -0.40233615    -1.05270336
C      0.73122269    -1.77047303    -1.40433787
C      1.41772433    -2.69981647    -0.40943594
N      0.93079389    -2.71687584     0.95661199
C      0.56135460    -1.70324114     1.60767962
O      0.41856405    -0.38998032     1.27257624
H      0.97502229     1.91773928     0.12499623
H     -0.41501564     1.89273453    -0.98430270
H     -0.67898247     1.87733513     0.77816079
H     -0.98889930    -0.42616344    -0.21070567
H     -0.33595601    -2.02738915    -1.49386743
H      1.19454846    -1.88400150    -2.38951754
H      1.35766011    -3.72239969    -0.80225772
H      2.48554220    -2.44032298    -0.37929766
H      0.33785119    -1.81560204     2.66932590
      20
Molecule      12546 -1920.60317157   OC1CCCC=CC1
O     -0.13297871     1.46921359    -0.00525349
C      0.01044648     0.05049542     0.02024889
C     -1.41782523    -0.49540587     0.00431081
C     -1.56518845    -2.00469287     0.22359371
C     -1.00468541    -2.88812802    -0.90705467
C      0.50236227    -2.92161981    -1.00802488
C      1.30784433    -1.86520746    -1.11955024
C      0.87855349    -0.41831710    -1.16386295
H      0.74772763     1.85725061     0.00077960
H      0.50089616    -0.26516417     0.95635202
H     -1.97080733     0.03930909     0.78439682
H     -1.88112228    -0.21076848    -0.95034153
H     -1.09294298    -2.29157786     1.17171003
H     -2.63388057    -2.22529409     0.33218258
H     -1.37188549    -3.91011489    -0.76786204
H     -1.43183010    -2.54490845    -1.86175717
H      0.95995878    -3.90855029    -0.99734808
H      2.37783926    -2.04656803    -1.18970618
H      0.32820575    -0.20246045    -2.09096371
H      1.77479656     0.21397316    -1.19316884
      17
Molecule      12547 -1619.58436925   OC1CCOC=NC1
O     -0.12765031     1.45883801    -0.03436639
C     -0.00387305     0.04337647     0.02531559
C     -1.41205837    -0.52627507    -0.06745065
C     -1.46786862    -2.00739669     0.26717884
O     -0.89829506    -2.89868585    -0.69741146
C      0.40722738    -2.81814387    -1.07466353
N      1.20978248    -1.85859123    -1.22391897
C      0.90432359    -0.44759828    -1.11157728
H      0.75606090     1.83931802     0.00301889
H      0.43549377    -0.26427606     0.99021671
H     -2.04733401     0.00476959     0.65057796
H     -1.82720386    -0.34370201    -1.06574514
H     -0.97986753    -2.18952312     1.23530809
H     -2.50590271    -2.33788575     0.34799453
H      0.74851510    -3.82391966    -1.32586720
H      0.45166220    -0.11490601    -2.05731152
H      1.86257155     0.08364577    -1.03241832
      18
Molecule      12548 -1728.04059583   OC1COCC=CC1
O     -0.02587901     1.49104011     0.08765622
C      0.05990175     0.07100467     0.00494167
C      0.58367305    -0.51115907     1.32421994
O      1.04271106    -1.83635460     1.17196534
C      0.06302664    -2.84319246     1.29973205
C     -1.04287883    -2.87613835     0.27420925
C     -1.60891544    -1.88028562    -0.40823465
C     -1.34361551    -0.39871941    -0.36725033
H      0.86625709     1.83915469     0.18389292
H      0.76496797    -0.23816456    -0.78201425
H      1.45116001     0.07844233     1.64744566
H     -0.18191559    -0.43351697     2.11309999
H      0.61794845    -3.78657808     1.25268963
H     -0.39138994    -2.79914250     2.30806842
H     -1.45001001    -3.87541579     0.12485280
H     -2.42828800    -2.15499406    -1.07005249
H     -2.04160662     0.06677641     0.34609673
H     -1.59433731     0.03997515    -1.33940065
      22
Molecule      12549 -2106.14015129   CC1CCCCC=C1
C      0.14714039     1.64070242     0.00050683
C     -0.00036456     0.11218781    -0.01900046
C      0.64813236    -0.48301928    -1.28817775
C      0.22562823    -1.91822747    -1.63332862
C      0.66878427    -3.01326047    -0.65359281
C      0.04555594    -2.91879248     0.75214962
C      0.55732726    -1.77589510     1.59707055
C      0.54213742    -0.48558288     1.26404740
H      1.20449121     1.93109999     0.01517547
H     -0.31195144     2.09559402    -0.88271061
H     -0.32723633     2.07255922     0.88794447
H     -1.07717226    -0.11604302    -0.07305616
H      0.38237501     0.15908845    -2.13794601
H      1.74050263    -0.42874763    -1.18982478
H     -0.86959730    -1.95065665    -1.72926213
H      0.62034709    -2.16365731    -2.62709440
H      0.40008436    -3.98592769    -1.08408972
H      1.76240813    -3.00555190    -0.56137880
H     -1.04758621    -2.84327197     0.64583226
H      0.22781652    -3.85989541     1.28143634
H      0.97305925    -2.04518234     2.56574895
H      0.94884318     0.22896057     1.97822996
      19
Molecule      12550 -1807.27935403   CC1CCCOC=N1
C      0.24987309     1.60518562     0.04610125
C     -0.02659423     0.09893854    -0.03169030
C      0.56460645    -0.50068619    -1.31696867
C      0.17351682    -1.95769744    -1.55676075
C      0.83789894    -2.92255488    -0.58657994
O      0.38513878    -2.85943350     0.76913808
C      0.50566354    -1.71958600     1.50598927
N      0.39275591    -0.49632218     1.23207156
H      1.32805022     1.79498522     0.08060948
H     -0.16494733     2.12891697    -0.82110550
H     -0.19119042     2.02262097     0.95421388
H     -1.11905342    -0.04004171    -0.08561997
H      0.22528592     0.11131207    -2.16090603
H      1.65940881    -0.41053827    -1.28653966
H     -0.91623378    -2.07740498    -1.50331977
H      0.47558558    -2.26114510    -2.56706163
H      0.64647074    -3.95776338    -0.88116837
H      1.92585979    -2.76356983    -0.59639813
H      0.69290983    -2.00503268     2.54316064
      20
Molecule      12551 -1914.22391031   CC1CCOCC=C1
C      0.43823634     1.65892127     0.00629632
C     -0.05433505     0.20275249    -0.06534421
C      0.48498449    -0.47563593    -1.33365093
C      0.09354092    -1.93952373    -1.52560244
O      0.86950933    -2.81586438    -0.73116788
C      0.42044984    -2.99993964     0.59062541
C      0.41072495    -1.80148599     1.50609418
C      0.22532884    -0.50791194     1.24041085
H      1.52796874     1.69644900     0.11430463
H      0.17099512     2.20988547    -0.90101526
H     -0.00034930     2.18511761     0.86030488
H     -1.15289768     0.24143721    -0.16419121
H      0.13270078     0.09641086    -2.20211752
H      1.58086885    -0.42499295    -1.34353606
H     -0.98270626    -2.09021807    -1.33417535
H      0.28584842    -2.23465770    -2.56302380
H     -0.59435592    -3.44426196     0.58730206
H      1.08600113    -3.76053167     1.01416141
H      0.52483698    -2.07697821     2.55431072
H      0.21907965     0.15918757     2.10225127
      20
Molecule      12552 -1915.67408469   CC1COCCC=C1
C     -0.41014354     1.45953658     0.00325225
C     -0.00009768    -0.02765596    -0.01028568
C      0.63141590    -0.41449495    -1.35414353
O      1.82362949     0.27877793    -1.67009512
C      2.98911153    -0.25762545    -1.07615903
C      3.20701371     0.15980745     0.37915626
C      2.15653832    -0.27377137     1.37304430
C      0.83489585    -0.35882628     1.20795889
H      0.46498777     2.09433035    -0.15751179
H     -1.13400445     1.67022398    -0.79169121
H     -0.86427587     1.73610184     0.95920393
H     -0.92035353    -0.62574839     0.05632126
H      0.81104548    -1.50100432    -1.37897411
H     -0.07482787    -0.17239738    -2.15733812
H      2.97475077    -1.35740169    -1.14744921
H      3.82798337     0.10564684    -1.68030836
H      4.18090403    -0.23904188     0.69080756
H      3.31036784     1.25434416     0.41552835
H      2.54165944    -0.50417462     2.36491916
H      0.25143524    -0.64559873     2.08180446
      17
Molecule      12553 -1621.52902109   CC1COCOC=N1
C      0.24986910     1.57107650     0.01462863
C     -0.05374131     0.06897975    -0.02618442
C      0.52679623    -0.55170655    -1.29924787
O      0.14688510    -1.90911022    -1.47147054
C      0.86703590    -2.78937497    -0.68675463
O      0.46690769    -2.86085688     0.67940095
C      0.52551073    -1.75258259     1.47233782
N      0.36527527    -0.52603678     1.23599947
H      1.33068800     1.74648433     0.04154016
H     -0.16229483     2.08397716    -0.86012846
H     -0.18123016     2.01188307     0.91572363
H     -1.14429878    -0.06670454    -0.08344214
H      0.14558501    -0.01724357    -2.17420416
H      1.62553367    -0.46678254    -1.29338007
H      0.69434873    -3.79455439    -1.07421330
H      1.94084998    -2.54068846    -0.71147074
H      0.70750177    -2.07174955     2.49931119
      20
Molecule      12554 -1916.92784861   CC1OCCCC=C1
C      0.28122482     1.61497725    -0.09205586
C     -0.03911252     0.12273049    -0.04313829
O      0.56532076    -0.44770409    -1.19621752
C      0.10188515    -1.72850188    -1.57146538
C      0.72803532    -2.86817427    -0.76787428
C      0.24460901    -2.97616069     0.68498227
C      0.52134577    -1.78651307     1.57291994
C      0.40256200    -0.49319961     1.27257559
H      1.36216727     1.77095536    -0.02128858
H     -0.06914891     2.04525759    -1.03298771
H     -0.20025388     2.14083923     0.73774679
H     -1.13504068    -0.00326788    -0.13057203
H     -0.99940515    -1.77255462    -1.50197793
H      0.36722855    -1.83993353    -2.62867853
H      0.50530587    -3.81170405    -1.28298528
H      1.81620669    -2.73917412    -0.78695042
H     -0.83955115    -3.17209512     0.68418986
H      0.69736566    -3.86458407     1.13898697
H      0.82535458    -2.03120568     2.58908670
H      0.61346324     0.22787350     2.06037846
      18
Molecule      12555 -1729.91433911   CC1OCOCC=C1
C      0.48797904     1.60182837    -0.08583328
C     -0.12301021     0.20020414    -0.08056565
O      0.34267476    -0.43223105    -1.26455658
C     -0.04733456    -1.75771266    -1.46932804
O      0.81676001    -2.67886052    -0.86773376
C      0.56436730    -2.96375543     0.49167663
C      0.44389683    -1.80550449     1.44289829
C      0.16090787    -0.52416967     1.21351714
H      1.57629800     1.53870911     0.00089797
H      0.24257167     2.11037834    -1.02120297
H      0.10310191     2.19564692     0.74802321
H     -1.22344690     0.30469818    -0.15195876
H     -1.08915468    -1.91809916    -1.13627018
H      0.03000659    -1.93402386    -2.54535062
H     -0.35532635    -3.57315121     0.58453822
H      1.39022405    -3.60970816     0.81063060
H      0.55102266    -2.11239205     2.48302763
H      0.05881498     0.12181038     2.08451691
      20
Molecule      12556 -1919.48118464   OC1CCCCC=C1
O     -0.18763174     1.51381458    -0.18096875
C     -0.02132995     0.10684757    -0.02173617
C     -1.43101641    -0.49249460     0.05223458
C     -1.48215308    -1.91751977     0.62003033
C     -0.81026486    -3.01408721    -0.22037105
C      0.71828380    -2.87730959    -0.37624283
C      1.15713698    -1.75040561    -1.28265810
C      0.82434514    -0.46925296    -1.13719165
H      0.68780199     1.91157065    -0.22293180
H      0.47594344    -0.09850016     0.94474832
H     -2.02190931     0.16896727     0.69543815
H     -1.88480621    -0.45814654    -0.94519696
H     -1.03286145    -1.91599631     1.62374878
H     -2.53432008    -2.18990828     0.76442231
H     -1.02125503    -3.98123484     0.25221407
H     -1.26821782    -3.04834333    -1.21695021
H      1.16325010    -2.75029684     0.62258461
H      1.11821250    -3.82037591    -0.76233120
H      1.78105378    -2.02484933    -2.13005176
H      1.16604999     0.25952235    -1.87011729
      18
Molecule      12557 -1726.81632486   OC1CCOCC=C1
O     -0.30646909     1.51703752    -0.38208516
C     -0.05118711     0.15769081    -0.03922914
C     -1.42067374    -0.50957546     0.09599803
C     -1.37868017    -1.93824730     0.63563327
O     -0.90293230    -2.89225278    -0.29402594
C      0.50031112    -2.94403081    -0.45253680
C      1.12995174    -1.79011097    -1.20256880
C      0.88078858    -0.49189472    -1.04116185
H      0.53602342     1.98099152    -0.41550907
H      0.43677551     0.11409515     0.95335468
H     -2.01747752     0.10729353     0.77786512
H     -1.92224962    -0.50525820    -0.87710463
H     -0.78212950    -1.98069974     1.56406623
H     -2.39512493    -2.25739733     0.88742389
H      0.98590705    -3.05142496     0.53555829
H      0.69293654    -3.87184861    -0.99994810
H      1.87817595    -2.07762447    -1.93817336
H      1.42197613     0.21681459    -1.66673329
      18
Molecule      12558 -1728.02051553   OC1COCCC=C1
O     -0.31930074     1.49669302    -0.33599561
C     -0.02634656     0.13809796    -0.02633809
C     -1.39352260    -0.54601857     0.10713126
O     -1.31754591    -1.83193116     0.68136432
C     -0.92406515    -2.86796085    -0.19841373
C      0.58463191    -2.93229061    -0.46100648
C      1.15864106    -1.77247064    -1.23983847
C      0.88719179    -0.47964212    -1.06368302
H      0.50924230     1.98473509    -0.35908296
H      0.45791649     0.06514061     0.96353712
H     -2.00585435     0.06181003     0.77962947
H     -1.88490793    -0.57603664    -0.87715272
H     -1.24251346    -3.79871071     0.28362151
H     -1.46366781    -2.77856587    -1.15459273
H      1.09672165    -3.02367864     0.50793001
H      0.78802251    -3.86506418    -1.00015228
H      1.87927309    -2.03269158    -2.01187232
H      1.38531842     0.24590323    -1.70531467
      24
Molecule      12559 -2237.17605110   CC1CCCCCC1
C      0.06243194     1.62122858     0.01686609
C     -0.00993754     0.08665424     0.00917885
C      0.63853532    -0.47163745    -1.27663563
C      0.12067121    -1.83198637    -1.78222551
C     -0.15204014    -2.91507446    -0.71897790
C      0.82047025    -2.95391821     0.47201675
C      0.46072378    -1.95847380     1.58760126
C      0.66869837    -0.46916816     1.27774132
H      1.10449331     1.96276863    -0.01523159
H     -0.45136850     2.04801841    -0.85087321
H     -0.39501436     2.04027719     0.91935168
H     -1.07270138    -0.19708694     0.02444544
H      0.50941500     0.25286450    -2.08997780
H      1.72244532    -0.52963623    -1.10933682
H     -0.80423400    -1.67417009    -2.35114305
H      0.84981742    -2.21607608    -2.50668173
H     -1.16733506    -2.79048060    -0.32059168
H     -0.15411222    -3.88854492    -1.22315771
H      0.80405703    -3.96168006     0.90406683
H      1.85186388    -2.79007583     0.13114884
H     -0.59081359    -2.12351577     1.86235273
H      1.04495160    -2.20006104     2.48443517
H      1.74640878    -0.26389821     1.19852669
H      0.31954515     0.10469702     2.14597195
      22
Molecule      12560 -2049.55950500   CC1CCCCCO1
C      0.08153189     1.59157796     0.09874417
C      0.00203237     0.06973119     0.01198595
C      0.61608951    -0.45658504    -1.29764280
C      0.17880867    -1.86376783    -1.76061233
C     -0.15473400    -2.88837423    -0.65737825
C      0.74760312    -2.85691728     0.58565958
C      0.40173608    -1.73243066     1.56943486
O      0.71707540    -0.42461062     1.14311790
H      1.12091572     1.92287417     0.00388960
H     -0.50398746     2.05818836    -0.69898050
H     -0.29900738     1.93704737     1.06334925
H     -1.05518829    -0.23679917     0.08886274
H      0.40187525     0.25380542    -2.10475178
H      1.70154907    -0.42817753    -1.14750839
H     -0.70020592    -1.77463677    -2.41041713
H      0.97387081    -2.26960887    -2.39771675
H     -1.19162914    -2.74496862    -0.32516980
H     -0.12761520    -3.88870733    -1.10479521
H      0.63566047    -3.80294620     1.13122902
H      1.80535572    -2.78266671     0.30348449
H     -0.67185850    -1.80068467     1.82184189
H      0.96461203    -1.87030858     2.49903372
      22
Molecule      12561 -2046.89886485   CC1CCCCOC1
C      0.11849890     1.61686578     0.04964741
C     -0.02038220     0.08789217    -0.00345458
C      0.58122094    -0.46216798    -1.31142998
C      0.09530482    -1.85074677    -1.76775436
C     -0.00097574    -2.95102649    -0.68505903
C      0.91373518    -2.79642142     0.53454818
O      0.40017671    -1.88137342     1.48750541
C      0.65386278    -0.51534765     1.24243575
H      1.17199757     1.91880706     0.00298603
H     -0.39527450     2.08650057    -0.79474417
H     -0.30443331     2.02891254     0.97178305
H     -1.08863484    -0.16526670     0.04083085
H      0.37444377     0.24348659    -2.12542636
H      1.67485889    -0.46854688    -1.20482611
H     -0.88988066    -1.74522183    -2.23756641
H      0.76611018    -2.18651540    -2.56766293
H     -1.02166703    -3.00359251    -0.28977668
H      0.19604640    -3.92510328    -1.14905404
H      0.97449257    -3.75559154     1.06033340
H      1.93988056    -2.51846278     0.24229170
H      1.74261373    -0.33512718     1.17463503
H      0.29314728     0.00201322     2.13822086
      22
Molecule      12562 -2048.48144373   CC1CCCOCC1
C      0.46283539     1.66962476    -0.02606971
C      0.00300897     0.20571444    -0.00553840
C      0.46270500    -0.53147661    -1.28068278
C     -0.20929542    -1.90058639    -1.48122611
C      0.44939269    -3.06002375    -0.71390688
O      1.00034224    -2.71955942     0.54408732
C      0.16659749    -1.97016824     1.41253575
C      0.45340657    -0.47122757     1.30105538
H      1.55720586     1.73615607    -0.04551299
H      0.08242182     2.19422887    -0.90890096
H      0.11516584     2.20979746     0.86095758
H     -1.09807268     0.20196399    -0.01783649
H      0.22204973     0.10432679    -2.14113865
H      1.55495360    -0.64224594    -1.27413255
H     -1.26746656    -1.81567515    -1.20413295
H     -0.20376702    -2.17264379    -2.54358179
H     -0.27525026    -3.88477788    -0.60641255
H      1.29878343    -3.44864086    -1.28643787
H     -0.89707524    -2.18977090     1.23404895
H      0.39784702    -2.30777417     2.42985974
H      1.53720428    -0.34190054     1.42267058
H     -0.01946270     0.04186449     2.14936079
      20
Molecule      12563 -1864.64313214   CC1CCCOCO1
C      0.46987010     1.63193111     0.06660843
C     -0.01310656     0.18791365    -0.00025364
C      0.49390238    -0.54102353    -1.25652937
C     -0.15110174    -1.91927261    -1.46720762
C      0.44057075    -3.04226265    -0.60179585
O      0.85324517    -2.66079068     0.70549123
C      0.04144847    -1.75965090     1.40550198
O      0.40927442    -0.42186891     1.21656914
H      1.56374386     1.66859979     0.06988141
H      0.10464594     2.20366853    -0.79150075
H      0.11073813     2.10805369     0.98250849
H     -1.11815502     0.17875389    -0.02955542
H      0.25992677     0.09319648    -2.11982385
H      1.58590954    -0.62500736    -1.20518242
H     -1.23046710    -1.83251488    -1.29090841
H     -0.04663003    -2.22880582    -2.51374868
H     -0.27647118    -3.87595501    -0.54234439
H      1.35024475    -3.43190534    -1.07089629
H     -1.02525687    -1.91015356     1.16287103
H      0.20710551    -1.96026696     2.46738156
      20
Molecule      12564 -1859.76989361   CC1CCOCCO1
C      0.01240811     1.55656913     0.08452355
C     -0.00865949     0.03388828     0.00286361
C      0.66206760    -0.48198758    -1.28316355
C      0.27606616    -1.91777277    -1.68960880
O     -0.06816709    -2.78316713    -0.62105641
C      0.83192314    -2.80991528     0.47181898
C      0.45429651    -1.77103307     1.52725342
O      0.69663439    -0.43217928     1.15426626
H      1.04075279     1.92798837     0.02633938
H     -0.56215481     1.99771766    -0.73529566
H     -0.41641015     1.88982181     1.03301210
H     -1.05047900    -0.32149683     0.04738065
H      0.41844884     0.17975395    -2.12294800
H      1.74303252    -0.39877184    -1.12546009
H     -0.61831065    -1.90029216    -2.32102436
H      1.08946302    -2.35710762    -2.28972760
H      0.75325609    -3.80834977     0.91990899
H      1.87266584    -2.66926202     0.14447212
H     -0.60935972    -1.91842014     1.77727998
H      1.04515224    -1.93947100     2.43517323
      20
Molecule      12565 -1861.72960568   CC1CCOCOC1
C      0.02070384     1.55710892     0.04982552
C     -0.01524753     0.02310361    -0.00659753
C      0.63817459    -0.48786575    -1.30456493
C      0.25906622    -1.91964824    -1.71149643
O      0.08894320    -2.84725181    -0.64620781
C      0.98049018    -2.77245437     0.43020549
O      0.53053342    -1.93245907     1.45718286
C      0.69462366    -0.54375678     1.23651545
H      1.05140946     1.93066330     0.01761059
H     -0.51421196     1.99327392    -0.79931591
H     -0.44150382     1.93538380     0.96732661
H     -1.06053381    -0.30930709     0.02706432
H      0.36334240     0.16368749    -2.14330781
H      1.72749841    -0.39468533    -1.20480537
H     -0.70896530    -1.91387726    -2.22357536
H      1.00242679    -2.30253462    -2.42811305
H      1.01914163    -3.77368305     0.86711791
H      1.98973371    -2.47446804     0.09495133
H      1.76935231    -0.29461868     1.17418912
H      0.29950426    -0.06621888     2.13861099
      20
Molecule      12566 -1858.05804777   CC1COCCCO1
C      0.09138224     1.57860884     0.06075326
C     -0.01086431     0.05639988     0.02714991
C      0.61654132    -0.50147038    -1.26084705
O      0.17593705    -1.77243691    -1.70238636
C     -0.03770934    -2.80646924    -0.75525389
C      0.83866511    -2.79223551     0.49942712
C      0.41785516    -1.75264882     1.54382811
O      0.67050736    -0.41068271     1.18638635
H      1.13336302     1.89482410    -0.05559086
H     -0.50026336     2.02786048    -0.74160845
H     -0.27079929     1.95499313     1.02022231
H     -1.07188070    -0.24238133     0.07181311
H      0.38891389     0.17171272    -2.09428034
H      1.70852993    -0.48865879    -1.11387144
H     -1.09521775    -2.81008088    -0.43951545
H      0.12872191    -3.73699471    -1.30951052
H      0.75105420    -3.78193929     0.96638493
H      1.89378483    -2.65924280     0.23422512
H     -0.65494589    -1.89097326     1.76882097
H      0.97235492    -1.91205536     2.47416024
      20
Molecule      12567 -1856.29286364   CC1COCCOC1
C      0.35047057     1.64037295     0.00869509
C     -0.09038740     0.17163253     0.05458758
C      0.25396372    -0.54500519    -1.26257991
O     -0.42644136    -1.77764391    -1.39639013
C      0.17347356    -2.92404591    -0.82720632
C      0.93246512    -2.69952716     0.48693604
O      0.23437998    -1.89428732     1.41202438
C      0.51569487    -0.51185259     1.28840229
H      1.43438876     1.72690824    -0.13401058
H     -0.13641690     2.17366455    -0.81358450
H      0.09857204     2.16057271     0.93843864
H     -1.18275762     0.12463771     0.14620688
H     -0.08708907     0.07193146    -2.10185322
H      1.34430506    -0.66151387    -1.37564011
H     -0.65249850    -3.62335529    -0.65931387
H      0.87181742    -3.39882106    -1.53903145
H      1.09182910    -3.67975932     0.95315852
H      1.92762548    -2.27114062     0.29195616
H      1.60956122    -0.35538692     1.28930121
H      0.11914500    -0.04615748     2.19682266
      20
Molecule      12568 -1866.72771860   CC1OCCCCO1
C      0.08490953     1.55174497     0.00203326
C     -0.00330376     0.03650806     0.02304067
O      0.62300228    -0.44756387    -1.14241425
C      0.13360012    -1.65558527    -1.70713480
C     -0.11576804    -2.79962411    -0.70827596
C      0.82855718    -2.79348188     0.50241453
C      0.44398047    -1.74777638     1.55673422
O      0.66386060    -0.39979473     1.18304452
H      1.13587888     1.84848448    -0.04355365
H     -0.43170222     1.94625008    -0.87591106
H     -0.36274154     1.97051614     0.90614731
H     -1.05652130    -0.29777969     0.05072078
H     -0.78479962    -1.46246921    -2.28371536
H      0.90757115    -1.94985585    -2.42346679
H     -1.14997455    -2.76523049    -0.34340813
H     -0.02537462    -3.74376496    -1.25816603
H      0.79004255    -3.77492550     0.99115934
H      1.86526769    -2.62911207     0.18804036
H     -0.61548479    -1.89277723     1.83267007
H      1.04136308    -1.89235043     2.46219232
      22
Molecule      12569 -2051.23558279   OC1CCCCCC1
O     -0.16932819     1.50064137     0.13447626
C      0.00204793     0.08842873     0.00369780
C      0.81576270    -0.46987542     1.18386667
C      1.52069153    -1.82265834     0.95836220
C      0.74557045    -2.89794017     0.16847787
C     -0.77271699    -2.95828553     0.40819154
C     -1.56547664    -1.94929702    -0.43957643
C     -1.42257587    -0.47202544    -0.05503255
H      0.70169672     1.89599272     0.23892894
H      0.52514353    -0.13469937    -0.94305375
H      1.58568503     0.26635979     1.45106397
H      0.15034132    -0.52646903     2.05391875
H      2.47472466    -1.64885766     0.44557832
H      1.78546524    -2.22364023     1.94413993
H      0.91072997    -2.75147532    -0.90685595
H      1.19261211    -3.87103050     0.40238641
H     -1.12587245    -3.96411096     0.15189264
H     -0.99940218    -2.82231320     1.47444162
H     -1.27151930    -2.08154218    -1.49031470
H     -2.63137657    -2.20280382    -0.39368828
H     -1.88278704    -0.29585470     0.92615584
H     -1.98434840     0.13840353    -0.77054685
      20
Molecule      12570 -1860.29951160   OC1CCCCOC1
O     -0.14816890     1.49385467    -0.19590155
C      0.00273383     0.08924230     0.00017261
C     -1.41341552    -0.47075911     0.14283833
C     -1.53094130    -1.85440749     0.80754097
C     -0.51196461    -2.93447407     0.37118521
C      0.08600083    -2.79321531    -1.03292765
O      1.14473304    -1.84767710    -1.08170985
C      0.75974992    -0.49848244    -1.20480643
H      0.72912426     1.88091930    -0.28329290
H      0.58067903    -0.11511757     0.91669578
H     -1.99170442     0.25140985     0.72823657
H     -1.87290658    -0.48583603    -0.85336922
H     -1.45788029    -1.73551773     1.89473486
H     -2.54720623    -2.21951585     0.62027056
H      0.34015186    -2.94880551     1.06020608
H     -0.98413711    -3.92097552     0.45140270
H      0.53963265    -3.74541945    -1.32743229
H     -0.68368273    -2.54987319    -1.78307745
H      0.14320377    -0.33950891    -2.10582468
H      1.69606167     0.05711020    -1.34302506
      20
Molecule      12571 -1862.19459019   OC1CCCOCC1
O     -0.41121128     1.51128021    -0.49193479
C     -0.03937623     0.20433441    -0.06309852
C     -1.34771535    -0.55561823     0.18134600
C     -1.13728687    -1.88243717     0.92670898
C     -0.73514588    -3.06743137     0.03051455
O      0.07437481    -2.74143993    -1.08507130
C      1.20775055    -1.93167505    -0.82773132
C      0.89853512    -0.45401376    -1.08258430
H      0.39157326     1.98986467    -0.72188619
H      0.49014261     0.26856978     0.90506177
H     -1.98673506     0.10405854     0.77707423
H     -1.86067484    -0.71854801    -0.77333889
H     -0.38752536    -1.73139885     1.71347288
H     -2.05707085    -2.16931297     1.44897831
H     -0.24635394    -3.84126351     0.64579338
H     -1.63015006    -3.52036660    -0.40923894
H      1.59347065    -2.09224954     0.19065489
H      1.98907673    -2.26122033    -1.52218081
H      0.44236092    -0.37138503    -2.07616935
H      1.84438043     0.10666368    -1.11109294
      18
Molecule      12572 -1674.83406796   OC1CCOCOC1
O     -0.08756084     1.43323598    -0.09393403
C      0.00690098     0.01592938     0.01414475
C     -1.43117842    -0.49893468     0.10263997
C     -1.56493379    -1.93046592     0.63963787
O     -0.52293730    -2.83089052     0.27358886
C     -0.04143176    -2.77220386    -1.03877826
O      1.05556691    -1.90766718    -1.17942738
C      0.74187659    -0.53043517    -1.22473639
H      0.80505408     1.79373823    -0.10684985
H      0.56465232    -0.27647098     0.91706071
H     -1.99315209     0.16828316     0.76444889
H     -1.89264372    -0.40512128    -0.88720227
H     -1.54109086    -1.92159385     1.73380715
H     -2.53996129    -2.34242747     0.33862689
H      0.34178762    -3.76838411    -1.27333685
H     -0.84241511    -2.50355136    -1.74944331
H      0.13645754    -0.29136449    -2.11482779
H      1.70454820    -0.01697021    -1.33035537
      18
Molecule      12573 -1668.74848113   OC1COCCOC1
O     -0.33135864     1.47983509     0.54573800
C     -0.04032042     0.19085974     0.01964499
C      0.95880800    -0.55308535     0.92345233
O      1.45624341    -1.71948447     0.30204705
C      0.69571326    -2.90565711     0.44125122
C     -0.82706672    -2.72456125     0.48831774
O     -1.32393131    -1.85594390    -0.50850060
C     -1.39993696    -0.50488925    -0.10214286
H      0.45940336     2.02257317     0.46976494
H      0.41456966     0.25312345    -0.98027270
H      1.82701439     0.09762739     1.08745866
H      0.51560963    -0.75046789     1.91116215
H      0.96536919    -3.51890670    -0.42491699
H      0.99482054    -3.45802977     1.34878526
H     -1.28392308    -3.70880164     0.32828020
H     -1.14778101    -2.37753887     1.48204088
H     -1.91914083    -0.41653774     0.86656503
H     -2.00254877     0.01377582    -0.85247734
      17
Molecule      12574 -1698.33241504   CC1=C(C)C(=N)OC1
C      0.09385950     1.49222476     0.03576725
C     -0.01721775     0.00473384    -0.00150775
C     -1.10141310    -0.78408625     0.02881630
C     -2.55296753    -0.44741163     0.10935043
C     -0.65418794    -2.18683253    -0.03327395
N     -1.40088341    -3.21050541    -0.02616513
O      0.71710978    -2.21062564    -0.10093336
C      1.20568847    -0.86983627    -0.08632218
H      0.68766615     1.82239452     0.89745564
H      0.60251574     1.87276608    -0.85898276
H     -0.88505413     1.97224399     0.09699264
H     -3.08763527    -0.85747704    -0.75371695
H     -3.00241867    -0.90848022     0.99496190
H     -2.72536896     0.63061423     0.14918130
H     -0.84345909    -4.06411996    -0.07787150
H      1.79270742    -0.68896470    -0.99790063
H      1.87918686    -0.73977190     0.77260985
      18
Molecule      12575 -1822.56234715   CC1=C(C)C(=O)CC1
C     -0.09220207     1.50470157     0.13004849
C     -0.00958872     0.01930042    -0.00816937
C      0.01004432    -0.71015426    -1.14079312
C     -0.04290477    -0.27795711    -2.57098677
C      0.09940652    -2.15260861    -0.81034936
O      0.13598749    -3.06398501    -1.60781689
C      0.13721737    -2.28667725     0.71660864
C      0.06443351    -0.84241566     1.23745395
H      0.77621203     1.88973461     0.67978153
H     -0.14077614     2.01668078    -0.83293010
H     -0.97647217     1.78903949     0.71469544
H      0.84445819    -0.62976339    -3.10857374
H     -0.90273020    -0.73283322    -3.07491880
H     -0.10900318     0.80646009    -2.68329133
H     -0.69974988    -2.90791898     1.04853402
H      1.05224825    -2.80716622     1.01399771
H      0.93724935    -0.56731370     1.84336237
H     -0.80975468    -0.66774853     1.87768956
      17
Molecule      12576 -1713.38762222   CC1=C(C)C(=O)NC1
C      0.09110449     1.49686020    -0.18335123
C     -0.00883550     0.01064080    -0.06898496
C     -1.09310660    -0.76890655     0.06038991
C     -2.54399124    -0.42829916     0.13344940
C     -0.66375782    -2.20221990     0.13530819
O     -1.36920595    -3.18427201     0.25414502
N      0.70849860    -2.18237957     0.04130168
C      1.23874140    -0.84847421    -0.09074258
H      0.69688673     1.91686769     0.62944249
H      0.57899435     1.79005606    -1.12144063
H     -0.89070116     1.97386678    -0.15178843
H     -2.72434371     0.64712534     0.06802573
H     -3.09414149    -0.92430306    -0.67364215
H     -2.97683197    -0.79859850     1.06919044
H      1.25961319    -3.02252646     0.06558035
H      1.80071767    -0.71154015    -1.02712093
H      1.91907419    -0.58433770     0.73312258
      16
Molecule      12577 -1647.93963962   CC1=C(C)C(=O)OC1
C      0.09325715     1.50001790    -0.19760130
C     -0.02104229     0.01870657    -0.06188209
C     -1.10358451    -0.75869508     0.07409118
C     -2.55810609    -0.43165473     0.13781802
C     -0.65336665    -2.17122743     0.16809552
O     -1.31081055    -3.16657667     0.29607159
O      0.71710612    -2.19612423     0.08346544
C      1.19881512    -0.86535037    -0.06245305
H      0.70115801     1.92261463     0.61189324
H      0.59024444     1.77090474    -1.13730175
H     -0.88350858     1.98763163    -0.17796293
H     -2.74408264     0.64168010     0.05725740
H     -3.10083141    -0.94093136    -0.66571514
H     -2.99070937    -0.79102887     1.07764413
H      1.77053577    -0.78924812    -0.99706513
H      1.88218680    -0.63632194     0.76622362
      17
Molecule      12578 -1709.46004046   CC1=C(N)CCC1=O
C      0.01178909     1.55815068     0.02701230
C     -0.01715482     0.06138043     0.01695422
C     -1.10454051    -0.75271052     0.03237115
N     -2.41164693    -0.37437967     0.10370912
C     -0.74971608    -2.22208981     0.01838419
C      0.78840223    -2.23122195    -0.01504131
C      1.19806767    -0.74660930    -0.01628103
O      2.34466881    -0.34288144    -0.04622035
H      1.04874256     1.88971254    -0.07395750
H     -0.56543586     1.99387828    -0.79948379
H     -0.38683001     1.97727041     0.95961783
H     -2.64474067     0.58885816    -0.07767548
H     -3.12217470    -1.04169175    -0.14828170
H     -1.15976033    -2.72342634     0.90338792
H     -1.19529263    -2.71813425    -0.85354523
H      1.22943633    -2.73128899     0.85185720
H      1.19284557    -2.72264143    -0.90440790
      16
Molecule      12579 -1596.29937538   CC1=C(N)CNC1=O
C      0.00958950     1.54914214     0.01915637
C     -0.02689144     0.05463480    -0.00059723
C     -1.08508903    -0.78115343     0.02401776
N     -2.42463941    -0.48341254     0.11903142
C     -0.62647642    -2.22274258     0.01054823
N      0.80433811    -2.08834253    -0.14713295
C      1.20757431    -0.75919586    -0.03447911
O      2.36063914    -0.37834513     0.01183793
H      1.04970616     1.87628375    -0.05983704
H     -0.55031034     1.99250905    -0.81478702
H     -0.40422593     1.96386602     0.94662655
H     -2.68555503     0.46049278    -0.12527917
H     -3.06776905    -1.17214641    -0.24193623
H     -0.90851592    -2.72929749     0.94533454
H     -1.08612393    -2.78343656    -0.81735169
H      1.44236428    -2.81890785     0.12209873
      16
Molecule      12580 -1580.70702010   CC1=C(N)COC1=N
C      0.03130669     1.53636934     0.02386503
C     -0.00866256     0.04267305     0.02194733
C     -1.06770210    -0.78993295    -0.00175776
N     -2.41563962    -0.51466667     0.04096326
C     -0.57673452    -2.21363994     0.01462920
O      0.84097623    -2.11238953     0.03339672
C      1.20081769    -0.77571613     0.04604290
N      2.39947987    -0.36290850     0.06388497
H      0.90212400     1.88477383    -0.53782232
H     -0.86848371     1.97143069    -0.42654449
H      0.12251525     1.94175684     1.03872302
H     -2.67423940     0.43928855    -0.16658204
H     -3.02158171    -1.18351807    -0.41197001
H     -0.92292534    -2.76024928     0.90236661
H     -0.89258585    -2.77906826    -0.87441176
H      3.05033509    -1.14849102     0.06368046
      15
Molecule      12581 -1531.74747630   CC1=C(N)COC1=O
C      0.00815445     1.55410762     0.03035331
C     -0.03469295     0.05941383     0.02365860
C     -1.09121574    -0.77852757     0.03067539
N     -2.42855898    -0.50352468     0.10280784
C     -0.59041384    -2.20013867     0.02579975
O      0.82230036    -2.09803374     0.00070264
C      1.18289217    -0.75723323     0.00182297
O      2.33509496    -0.41969978    -0.02253807
H      1.01915119     1.88523848    -0.21978063
H     -0.68480459     1.99056224    -0.69987034
H     -0.24422990     1.97240106     1.01248034
H     -2.71405460     0.44190454    -0.10191688
H     -3.07009192    -1.20379693    -0.23574472
H     -0.90821018    -2.74917731     0.92174136
H     -0.93454142    -2.75884060    -0.85567410
      14
Molecule      12582 -1508.16629797   CC1=CCC(=O)C1=O
C      0.00166624     1.51783653    -0.00038770
C     -0.01876286     0.02509189    -0.00342311
C     -1.06963155    -0.80421251    -0.14611532
C     -0.72766366    -2.27154422    -0.09993724
C      0.78708818    -2.26098385     0.10562405
O      1.52263336    -3.20301235     0.20532182
C      1.21829704    -0.76756142     0.16432213
O      2.34775268    -0.36921847     0.31762243
H      0.65382040     1.89384212    -0.79612567
H     -0.99786282     1.93807341    -0.13607253
H      0.41788027     1.89345847     0.94065432
H     -2.09175109    -0.46411850    -0.28470986
H     -1.22718611    -2.80460283     0.71842802
H     -0.99099963    -2.80433183    -1.02199361
      14
Molecule      12583 -1453.51273326   CC1=CNC(=N)C1=O
C     -0.02484678     1.52364046     0.01553206
C      0.00421683     0.03186613    -0.02857413
C     -0.04997330    -0.79260757    -1.09807320
N      0.06599413    -2.14230311    -0.76441955
C      0.10331087    -2.27743408     0.62450026
N      0.11599692    -3.31554648     1.35096124
C      0.12152389    -0.82630902     1.15957751
O      0.21718189    -0.50977828     2.32245515
H      0.89387357     1.92290783     0.45952184
H     -0.13636107     1.95288115    -0.98411399
H     -0.85247770     1.88081520     0.63791184
H     -0.14328452    -0.52143646    -2.14225983
H     -0.19998057    -2.88781666    -1.38567419
H      0.09625274    -4.17340063     0.79258978
      13
Molecule      12584 -1400.62435268   CC1=CNC(=O)C1=O
C     -0.02314210     1.53510890     0.00605763
C     -0.00713718     0.04234599    -0.02775479
C     -0.04145653    -0.78424324    -1.09658756
N     -0.01145440    -2.14024145    -0.76054115
C      0.04683735    -2.29689591     0.61538459
O      0.08393500    -3.32689909     1.23221363
C      0.05171115    -0.81848275     1.16060899
O      0.09555227    -0.52790837     2.33098676
H      0.87699581     1.92782473     0.49148206
H     -0.08037841     1.95683927    -1.00129921
H     -0.87749890     1.90609549     0.58256680
H     -0.08805237    -0.50910218    -2.14279198
H     -0.02967209    -2.90448012    -1.41429713
      14
Molecule      12586 -1512.00477339   CC1C(=O)C=CC1=O
C     -0.11248126     1.57898540     0.00830252
C      0.05061103     0.05632296     0.00496374
C      0.86645496    -0.48511497    -1.17214474
O      0.70200863    -0.22739720    -2.34010672
C      1.92414330    -1.38022001    -0.61493050
C      1.88177185    -1.38770553     0.72585248
C      0.79072405    -0.49846627     1.22512147
O      0.55272743    -0.25377069     2.38316986
H      0.86056281     2.07871062     0.04175536
H     -0.62970788     1.90164361    -0.89805645
H     -0.68587490     1.89171489     0.88382507
H     -0.94195558    -0.41344208    -0.02900290
H      2.61455367    -1.91542651    -1.25580444
H      2.53053029    -1.93026843     1.40302998
      14
Molecule      12587 -1466.78204849   CN1C(=N)C=CC1=O
C     -0.05405081     1.44290633     0.00869536
N     -0.02683489    -0.00467125     0.00042435
C     -1.15420935    -0.81808785     0.00312700
N     -2.33972098    -0.35039429     0.01299145
C     -0.65056710    -2.21803182    -0.00746234
C      0.68419649    -2.19600582    -0.01546506
C      1.13926715    -0.76700710    -0.01094308
O      2.26977401    -0.33675533    -0.01529595
H      0.98154901     1.78547585     0.00129210
H     -0.57938253     1.82408547    -0.87129247
H     -0.56330725     1.81457867     0.90214255
H     -3.02009695    -1.10999797     0.01309935
H     -1.31288412    -3.07308181    -0.00790784
H      1.38391593    -3.01888733    -0.02405142
      13
Molecule      12588 -1412.85827729   CN1C(=O)C=CC1=O
C     -0.00797851     1.46087922     0.00316157
N      0.00885500     0.01203349    -0.00034585
C      0.10261396    -0.77402923    -1.14787880
O      0.18179252    -0.35860641    -2.27838434
C      0.08324598    -2.20050315    -0.67324516
C     -0.01540805    -2.20679583     0.65576011
C     -0.06743286    -0.78590128     1.14303037
O     -0.15641373    -0.38782825     2.27899087
H      0.91072161     1.85864930    -0.43627075
H     -0.85962258     1.83832299    -0.56917688
H     -0.08963297     1.78363325     1.04188271
H      0.14377875    -3.02932863    -1.36386661
H     -0.05697147    -3.04177979     1.34034669
      12
Molecule      12589 -1319.70324159   OC1C(=O)C=CC1=O
O      0.17477640     1.36733622    -0.32308849
C      0.00261974     0.01338026    -0.03726198
C      0.56761832    -0.40953849     1.32191481
O      1.56067533     0.06212383     1.82264473
C     -0.36952678    -1.40723981     1.90184671
C     -1.51614487    -1.41709473     1.20144708
C     -1.46421984    -0.43993932     0.06782808
O     -2.38903025    -0.08952982    -0.61616314
H      0.97987089     1.63981967     0.13925506
H      0.47273527    -0.63691549    -0.80044494
H     -0.13413113    -1.98433738     2.78789495
H     -2.40060798    -2.01005906     1.40216077
      16
Molecule      12590 -1625.36937904   CC1=CCC(=O)C1O
C      0.10573214     1.48845092     0.05808873
C      0.01410635    -0.00015982    -0.00169949
C     -0.06036275    -0.78195485    -1.08566978
C     -0.11273540    -2.25746684    -0.76572970
C      0.21697968    -2.24334914     0.72539527
O      0.72195139    -3.11439786     1.38626795
C     -0.04870853    -0.82952644     1.26341514
O      0.87773135    -0.46227778     2.25812969
H      0.98124677     1.78938874     0.64357787
H      0.18007526     1.92772424    -0.94022816
H     -0.76936117     1.91867251     0.56165388
H     -0.08192180    -0.41132187    -2.10488412
H     -1.10586913    -2.70117309    -0.92815545
H      0.60142784    -2.87649841    -1.31955732
H     -1.07740194    -0.80237625     1.67459086
H      1.20732263    -1.29363177     2.62894407
      15
Molecule      12591 -1518.19578181   CC1=CNC(=O)C1O
C      0.05835732     1.50054803     0.05396245
C      0.01987703     0.01146023    -0.00373480
C     -0.08945726    -0.78354516    -1.07337018
N     -0.11698368    -2.15622706    -0.72228061
C      0.09545648    -2.29923777     0.62756317
O      0.34035343    -3.31260775     1.24363550
C      0.02500328    -0.87582461     1.22053685
O      1.09867358    -0.64200598     2.10512016
H      0.96101427     1.84398399     0.57204132
H      0.04883550     1.93906746    -0.94803908
H     -0.79737971     1.90553834     0.60935710
H     -0.18168352    -0.50897760    -2.11519714
H      0.03434649    -2.91266930    -1.37076209
H     -0.94355180    -0.78155660     1.74757900
H      1.26032510    -1.48469812     2.55185010
      18
Molecule      12592 -1812.93195933   CC1C(=O)CC=C1C
C     -0.12808965     1.57853368    -0.00708943
C      0.02587589     0.05007268     0.03653163
C      0.84165934    -0.47273999    -1.16201262
O      0.64562202    -0.18357259    -2.31361609
C      1.95493861    -1.38955123    -0.63621512
C      1.79623397    -1.28706221     0.85481310
C      0.76787062    -0.51812403     1.22933410
C      0.33570581    -0.23289378     2.63309333
H      0.83997250     2.07400907     0.12018081
H     -0.53858388     1.87634306    -0.97540083
H     -0.79904846     1.93414752     0.77996214
H     -0.98106298    -0.39131946    -0.03435903
H      1.81618741    -2.40711035    -1.02677908
H      2.92912799    -1.05251900    -1.01322844
H      2.45388019    -1.80167633     1.54751045
H      0.97487242    -0.74275038     3.35922094
H      0.36346816     0.84151878     2.85171068
H     -0.69927315    -0.55757832     2.80225197
      17
Molecule      12593 -1707.40055438   CC1C(=O)NC=C1C
C     -0.08628347     1.56460109    -0.00829986
C      0.03533160     0.03470281     0.04239829
C      0.84455593    -0.49778539    -1.15910638
O      0.67152728    -0.26818202    -2.33493303
N      1.83614770    -1.28834548    -0.61547822
C      1.78042109    -1.28255550     0.79052297
C      0.76407513    -0.53917918     1.24297895
C      0.36454579    -0.30921320     2.66261978
H      0.89230278     2.03847551     0.11663831
H     -0.49167450     1.86713062    -0.97733201
H     -0.74803568     1.93405939     0.78010135
H     -0.97341273    -0.39656835    -0.03488660
H      2.54686975    -1.73061259    -1.17381742
H      2.50791261    -1.85232149     1.35228244
H      1.03555982    -0.83062273     3.35184696
H      0.38117702     0.75654052     2.92357941
H     -0.65636986    -0.66279157     2.85867599
      17
Molecule      12594 -1647.62839493   CN1C(=N)CN=C1C
C     -0.00807138     1.45667481    -0.01243287
N      0.00995264     0.00959438     0.00602019
C     -0.01060997    -0.77764508    -1.14147003
N     -0.04734355    -0.29064047    -2.31664737
C      0.02101875    -2.20295858    -0.59318451
N      0.05794463    -2.08612010     0.86658238
C      0.04942264    -0.82969469     1.12215507
C      0.07851954    -0.25108469     2.49821385
H      0.88974473     1.87596095     0.45450680
H     -0.03927603     1.76118051    -1.05982002
H     -0.89002300     1.85438379     0.50127137
H     -0.05665950    -1.03229396    -3.01422870
H     -0.86182917    -2.76885352    -0.91406110
H      0.89919618    -2.74759683    -0.96031412
H      0.10737807    -1.06537500     3.22182115
H      0.95705465     0.38770936     2.64011322
H     -0.80657681     0.36633595     2.68640033
      17
Molecule      12595 -1707.23865694   CN1C(=O)CC=C1C
C     -0.02189020     1.45278325     0.01275605
N     -0.00017935     0.00795875     0.04201229
C     -0.01792519    -0.75710510    -1.11527251
O     -0.05246597    -0.32035452    -2.24551332
C      0.01455513    -2.21869445    -0.65468714
C      0.05029353    -2.10983775     0.84390589
C      0.04029060    -0.81609218     1.19133900
C      0.06516249    -0.20205034     2.55106606
H      0.87333879     1.88190273     0.47644508
H     -0.05186921     1.74425077    -1.03874827
H     -0.90544537     1.85608878     0.51998017
H     -0.86610822    -2.74226151    -1.04528006
H      0.88937738    -2.71701019    -1.08898783
H      0.07940561    -2.94121492     1.53185398
H      0.09589005    -0.98475380     3.31160577
H      0.94075078     0.44319327     2.68798441
H     -0.82137104     0.41685569     2.73208735
      16
Molecule      12596 -1597.53180398   CN1C(=O)CN=C1C
C     -0.02258239     1.47014579     0.00098423
N     -0.00054524     0.02378641     0.02919921
C     -0.01801185    -0.76040193    -1.12204156
O     -0.05292203    -0.35010346    -2.25825567
C      0.01728453    -2.18786078    -0.57699223
N      0.05267145    -2.07667101     0.87998255
C      0.04063805    -0.82353021     1.14651299
C      0.06715355    -0.25278513     2.52535932
H      0.87454594     1.89589843     0.46221262
H     -0.05549228     1.76261643    -1.05077090
H     -0.90541459     1.86961069     0.51070905
H     -0.86307871    -2.74852085    -0.91082030
H      0.89593763    -2.72215383    -0.95556545
H      0.09784769    -1.07157798     3.24403568
H      0.94396837     0.38757283     2.67139922
H     -0.82004272     0.36088373     2.71636318
      15
Molecule      12597 -1482.65176296   CN1C(=O)CN=C1N
C     -0.06674873     1.46876336     0.01083153
N      0.01011776     0.02557005     0.02884884
C     -0.00290884    -0.76501004    -1.11880869
O     -0.02791029    -0.35426558    -2.25445535
C      0.00866468    -2.19409762    -0.57033219
N      0.02926730    -2.08350485     0.88522113
C      0.01547015    -0.82649222     1.13941499
N     -0.06277549    -0.27198474     2.39568968
H      0.84646890     1.93123411     0.40438005
H     -0.18173685     1.76430311    -1.03436850
H     -0.92565574     1.82556124     0.58781769
H     -0.87487470    -2.73652311    -0.92846918
H      0.88505623    -2.73487776    -0.94681761
H      0.10393583    -0.95390564     3.12266159
H      0.44267637     0.59049580     2.53638201
      14
Molecule      12598 -1396.96157991   NC1=NCC(=O)C1O
N      0.02426936     1.31458172    -0.07365722
C     -0.01427334    -0.04589588     0.00073290
N     -1.08977223    -0.74789085     0.06286723
C     -0.73713111    -2.16885544     0.12681069
C      0.75262283    -2.21766692    -0.20884498
O      1.40461244    -3.08160097    -0.73455417
C      1.28677568    -0.81604034     0.09918353
O      2.30851218    -0.39172722    -0.76430624
H      0.86164517     1.70501826    -0.47884003
H     -0.83902103     1.76405651    -0.34231539
H     -0.91910291    -2.59364028     1.12537807
H     -1.32224900    -2.76442102    -0.58220764
H      1.62972450    -0.80003043     1.15016727
H      2.66148425    -1.19455767    -1.17590257
      15
Molecule      12599 -1516.63579327   CC1C(=N)OCC1=O
C     -0.22138770     1.54893141    -0.02546181
C      0.07175178     0.04853623     0.00937086
C      0.84020957    -0.49259116    -1.17536287
N      0.63266863    -0.18981895    -2.38007347
O      1.80700266    -1.37829492    -0.75941540
C      1.91252763    -1.42652591     0.66238664
C      0.90139129    -0.41346220     1.20000445
O      0.80533125    -0.05962770     2.34353906
H      0.70579743     2.12456430    -0.09245920
H     -0.83284362     1.78803062    -0.89713804
H     -0.74658524     1.84579510     0.88528630
H     -0.87872571    -0.50339450     0.06804751
H      1.28248823    -0.68148982    -2.99623242
H      1.68351559    -2.43614468     1.02397461
H      2.93025789    -1.16839180     0.97351325
      16
Molecule      12600 -1640.87325549   CC1C(=O)CCC1=O
C     -0.44193217     1.50889946     0.02428448
C      0.14734565     0.10533638     0.00337979
C      1.03615284    -0.24215336    -1.19012009
O      0.98070577     0.26917316    -2.27750812
C      2.03655026    -1.32824752    -0.76736179
C      2.00910987    -1.36359429     0.77357058
C      0.99569806    -0.29503157     1.20965180
O      0.90421939     0.16883146     2.31572835
H      0.35225894     2.25997856     0.05480996
H     -1.03721297     1.68438553    -0.87425112
H     -1.06829914     1.64487550     0.90841757
H     -0.66375839    -0.64520346    -0.02686605
H      1.72678442    -2.27806066    -1.21646428
H      3.01753460    -1.09066262    -1.18628329
H      1.68145715    -2.33199594     1.16689494
H      2.97480872    -1.14906732     1.23790414
      15
Molecule      12601 -1534.26127924   CC1C(=O)CNC1=O
C     -0.18238146     1.58382199     0.00992158
C      0.07778703     0.07740502    -0.00235182
C      0.88431862    -0.42832578    -1.19224333
O      0.77431413    -0.09095184    -2.33990749
C      1.91398851    -1.44822030    -0.67549640
N      1.79857263    -1.32024824     0.76126152
C      0.84775194    -0.44275309     1.21657432
O      0.65686289    -0.14652163     2.37427958
H      0.75747623     2.14353889     0.00955373
H     -0.75334281     1.87583754    -0.87401795
H     -0.73806198     1.85376080     0.91026416
H     -0.88417629    -0.45647606    -0.01965244
H      1.66043003    -2.45229835    -1.04250878
H      2.91054074    -1.19460196    -1.05633598
H      2.41848787    -1.77309354     1.41444675
      14
Molecule      12602 -1465.63558869   CC1C(=O)COC1=O
C     -0.18945789     1.59154079     0.01104400
C      0.08452557     0.08780596    -0.01391194
C      0.90224581    -0.41525033    -1.19122630
O      0.83427034    -0.07044733    -2.33927183
C      1.87323265    -1.45468721    -0.62873884
O      1.79202843    -1.34845020     0.79408427
C      0.84786914    -0.44282082     1.19419465
O      0.69405052    -0.15869444     2.34364028
H      0.74509411     2.15845394     0.03821095
H     -0.74069302     1.88390008    -0.88512986
H     -0.77129987     1.84974150     0.89792944
H     -0.87075220    -0.45877262    -0.03852707
H      1.59010760    -2.46553677    -0.94475937
H      2.89835811    -1.25976299    -0.95765753
      16
Molecule      12603 -1600.21126941   CN1C(=N)CCC1=O
C     -0.02141419     1.46211081     0.00846508
N     -0.01711306     0.01543856     0.00041175
C     -1.17754218    -0.76357118     0.00371402
N     -2.38611743    -0.37637795     0.01394381
C     -0.75218404    -2.22283224    -0.00730669
C      0.78516148    -2.19640119    -0.01656927
C      1.16336615    -0.72055160    -0.01124351
O      2.27230097    -0.24152226    -0.01551017
H      1.01854522     1.79023467     0.00172083
H     -0.53474566     1.85509918    -0.87567409
H     -0.52003718     1.84543162     0.90519299
H     -2.46361588     0.64130113     0.02027581
H     -1.16598312    -2.72543270     0.86975515
H     -1.17665277    -2.71526283    -0.88504702
H      1.23631366    -2.67620012     0.85582121
H      1.22564598    -2.66712530    -0.89928447
      15
Molecule      12604 -1487.28341035   CN1C(=N)CNC1=O
C     -0.05657362     1.44911788     0.03223987
N     -0.02182806     0.00265575     0.01123679
C     -1.14174853    -0.80104839     0.03967264
N     -2.32599383    -0.34253976     0.09360538
C     -0.62676001    -2.24031605    -0.01331329
N      0.80828580    -2.06019033     0.07956723
C      1.17110782    -0.73326828    -0.01897445
O      2.28682954    -0.27714156    -0.10039215
H      0.97489128     1.79932311    -0.01673608
H     -0.62563807     1.82761553    -0.82127620
H     -0.53532804     1.80760054     0.94810063
H     -3.00834474    -1.09922782     0.10423319
H     -1.03145245    -2.82762692     0.81863540
H     -0.93858848    -2.71725896    -0.95195522
H      1.47267105    -2.76059698    -0.20277933
      15
Molecule      12605 -1468.45875379   CN1C(=N)COC1=N
C     -0.04835244     1.44557088     0.00912712
N     -0.00503426    -0.00340662    -0.00031460
C     -1.12316638    -0.80436719     0.00289409
N     -2.31206379    -0.35487513     0.01324898
C     -0.57559743    -2.22176990    -0.00810948
O      0.84611353    -2.07093957    -0.01541710
C      1.16902816    -0.74174466    -0.01039242
N      2.33241188    -0.25264337    -0.01423870
H      0.97948272     1.80601412     0.00083526
H     -0.58787787     1.81015021    -0.86926370
H     -0.56956736     1.79967514     0.90279465
H     -2.98957303    -1.11581294     0.01372866
H     -0.88138160    -2.78227781     0.88173747
H     -0.89158603    -2.77232397    -0.90061618
H      3.03243679    -0.99027485    -0.02191208
      14
Molecule      12606 -1420.60299915   CN1C(=N)COC1=O
C     -0.06385254     1.45911385     0.00944006
N     -0.03165102     0.00983396     0.00066155
C     -1.15059992    -0.79586043     0.00342051
N     -2.33829747    -0.34945800     0.01391341
C     -0.59195332    -2.20982984    -0.00861917
O      0.82839704    -2.05180736    -0.01682968
C      1.14702463    -0.72547908    -0.01103416
O      2.26691473    -0.30496842    -0.01605543
H      0.96812408     1.80982082     0.00214317
H     -0.59698323     1.82938233    -0.87010589
H     -0.58077739     1.81931819     0.90276749
H     -3.01621884    -1.11058074     0.01387566
H     -0.89171536    -2.77254098     0.88120358
H     -0.90319963    -2.76186820    -0.90118514
      15
Molecule      12607 -1483.64071788   CN1C(=N)NCC1=O
C     -0.00692952     1.44927777    -0.01067266
N      0.01805967     0.00057502    -0.01451180
C      0.06673717    -0.75835259    -1.18871020
N      0.01079361    -0.22078759    -2.33951227
N      0.20998958    -2.08623201    -0.79667248
C      0.01803311    -2.22763020     0.63782724
C     -0.00620861    -0.77632866     1.12251119
O     -0.04295882    -0.38573666     2.26476860
H      0.87780879     1.84441656    -0.51584463
H     -0.89344504     1.81573643    -0.53407924
H     -0.02314374     1.76904622     1.03176185
H      0.07881081    -0.91854345    -3.07777662
H     -0.15016413    -2.79027392    -1.42021815
H     -0.92795335    -2.71395120     0.90872372
H      0.83257543    -2.77284445     1.12560286
      14
Molecule      12608 -1418.37032046   CN1C(=N)OCC1=O
C     -0.01657608     1.45573130    -0.00291840
N      0.00375704     0.00606704    -0.01034514
C      0.04304936    -0.75098366    -1.17679609
N      0.06560027    -0.25891649    -2.33703678
O      0.05226316    -2.07445140    -0.84078983
C      0.01809097    -2.21011650     0.58214997
C     -0.01457937    -0.78315887     1.11717494
O     -0.04882827    -0.41850399     2.26648818
H      0.87739035     1.84856014    -0.49301344
H     -0.89539124     1.82391646    -0.53754171
H     -0.04716590     1.77229977     1.04033509
H      0.09296892    -0.99449815    -3.03998414
H     -0.87380935    -2.76630532     0.88646259
H      0.90805260    -2.74242544     0.93152140
      15
Molecule      12609 -1550.49494920   CN1C(=O)CCC1=O
C     -0.01000936     1.47084302     0.00394413
N      0.00739065     0.01923884     0.00416538
C      0.08413032    -0.72993668    -1.16561450
O      0.14250982    -0.25500197    -2.27277701
C      0.07937436    -2.20544730    -0.77622869
C     -0.00931994    -2.21510433     0.75697908
C     -0.05069823    -0.74585513     1.16737373
O     -0.12068778    -0.29582730     2.28413456
H      0.89966340     1.85961085    -0.46054901
H     -0.86970636     1.83845122    -0.56191695
H     -0.07343382     1.79811928     1.04184982
H     -0.76585215    -2.69566261    -1.26596298
H      0.98704805    -2.67449378    -1.16441107
H     -0.90498504    -2.71063987     1.14018513
H      0.84767404    -2.68965593     1.24172202
      14
Molecule      12610 -1436.85110183   CN1C(=O)CNC1=O
C     -0.03472306     1.46514152     0.03248667
N     -0.00566149     0.01625570     0.01613238
C     -1.12442772    -0.78506285     0.05699625
O     -2.27136891    -0.41467168     0.11734170
C     -0.61126052    -2.22937389     0.00593534
N      0.82398573    -2.04748734     0.01965853
C      1.19232385    -0.72855615    -0.05397939
O      2.30340282    -0.26651092    -0.15036491
H      0.99198007     1.81220908    -0.08729197
H     -0.65689546     1.83973060    -0.78413022
H     -0.44416855     1.83199019     0.97781487
H     -0.98408975    -2.78868077     0.87069756
H     -0.98095408    -2.71742266    -0.90401122
H      1.49425694    -2.76351924    -0.20076215
      13
Molecule      12611 -1369.26644949   CN1C(=O)COC1=O
C     -0.04234160     1.47402718     0.00868151
N     -0.01328431     0.02255835     0.00062008
C     -1.13101141    -0.78398529     0.00331107
O     -2.28177656    -0.42817994     0.01251097
C     -0.57227159    -2.20119373    -0.00798757
O      0.84927481    -2.04181736    -0.01612846
C      1.17007463    -0.72121931    -0.01100474
O      2.28680018    -0.29615312    -0.01590342
H      0.99008648     1.82322204    -0.00038767
H     -0.57255200     1.84527862    -0.87171209
H     -0.55355002     1.83624992     0.90399172
H     -0.88046869    -2.75673021     0.88227935
H     -0.89176779    -2.74696369    -0.90030952
      14
Molecule      12612 -1392.66439507   OC1C(=N)NCC1=O
O      0.29878427     1.29271252    -0.39830692
C      0.02140995    -0.01986705    -0.03884919
C      0.63853090    -0.44153332     1.28542164
N      1.71164686     0.10815602     1.69123345
N     -0.17141122    -1.41002307     1.82880973
C     -1.50620821    -1.46158153     1.24238257
C     -1.45976389    -0.35841271     0.16524692
O     -2.41095836     0.12351176    -0.37812254
H      1.08037022     1.53293284     0.12534426
H      0.37441710    -0.73943571    -0.80606177
H      2.01062157    -0.21289030     2.61171127
H     -0.00338990    -1.75209671     2.76171563
H     -1.73105994    -2.43344368     0.78410098
H     -2.30091421    -1.23546478     1.96203508
      13
Molecule      12613 -1325.13559107   OC1C(=N)OCC1=O
O      0.32523110     1.26499746    -0.41696774
C      0.00830659    -0.03427877    -0.04249411
C      0.61297840    -0.48101308     1.26921050
N      1.70324796    -0.02736120     1.70484232
O     -0.19534899    -1.39205264     1.88080990
C     -1.49266139    -1.42743996     1.25943286
C     -1.47563990    -0.32755920     0.18944511
O     -2.43089249     0.17074650    -0.33046213
H      1.13154645     1.48794260     0.07208564
H      0.32148680    -0.77327376    -0.80955822
H      1.94395050    -0.39949018     2.62338166
H     -1.66491002    -2.41404358     0.81450733
H     -2.26310004    -1.23739397     2.01127416
      14
Molecule      12614 -1450.39714874   OC1C(=O)CCC1=O
O      0.40852279     1.09450271    -0.68395989
C      0.01143077    -0.06841056    -0.04878461
C      0.55615181    -0.24439039     1.36108729
O      1.46938323     0.41063430     1.79670634
C     -0.30720703    -1.26377291     2.09753037
C     -1.63505471    -1.32008907     1.29723232
C     -1.49550222    -0.28052116     0.17038139
O     -2.38918137     0.27258661    -0.40381722
H      1.11064407     1.47052859    -0.13080781
H      0.32991892    -0.97844778    -0.60363302
H      0.21114048    -2.22829526     2.11708062
H     -0.43253961    -0.94953076     3.13636224
H     -1.80902974    -2.30552932     0.85251996
H     -2.51619399    -1.08154005     1.89619159
      13
Molecule      12615 -1342.80876775   OC1C(=O)CNC1=O
O      0.23540200     1.32485920     0.42559813
C     -0.00544196     0.01130786     0.04024451
C     -1.47114881    -0.37431852    -0.16245007
O     -2.44006935     0.06560200     0.38433483
C     -1.47856996    -1.45722017    -1.26464612
N     -0.18211660    -1.27607638    -1.90329069
C      0.62079290    -0.34746346    -1.31116553
O      1.64056342     0.14528762    -1.74303752
H      1.02838929     1.59468758    -0.06234890
H      0.39204015    -0.71932386     0.77423741
H     -1.59822878    -2.45357354    -0.81904108
H     -2.31617755    -1.28592948    -1.94806993
H      0.03226548    -1.62397615    -2.82539045
      12
Molecule      12616 -1272.88225007   OC1C(=O)COC1=O
O      0.22688868     1.33187032     0.45779434
C     -0.01601218     0.02927614     0.04544212
C     -1.47533203    -0.35839623    -0.17128450
O     -2.45831301     0.06452170     0.36235649
C     -1.42374927    -1.43353877    -1.26652623
O     -0.15967600    -1.25280626    -1.93383374
C      0.60239643    -0.32785524    -1.30126011
O      1.60580750     0.13741824    -1.75691019
H      1.03940260     1.61111469     0.01177913
H      0.37420469    -0.72265191     0.76346630
H     -1.47554490    -2.44118068    -0.83935392
H     -2.23298127    -1.30910052    -1.98951935
      14
Molecule      12617 -1503.43989665   CC1C=CC(=O)C1=O
C     -0.10585810     1.58410664     0.01380472
C      0.01662455     0.05262804    -0.01156319
C      0.82352471    -0.50479991    -1.16093941
C      1.85323962    -1.28513390    -0.79375082
C      1.92943362    -1.39138928     0.67424132
O      2.70133163    -2.01221245     1.36201562
C      0.76589466    -0.50039350     1.20620827
O      0.53200523    -0.27712010     2.36171522
H      0.88043107     2.05776866    -0.00092709
H     -0.67141812     1.94557068    -0.85001631
H     -0.62171261     1.89629954     0.92513074
H     -0.99577975    -0.37598219    -0.01730275
H      0.56822081    -0.27064383    -2.19021892
H      2.55085684    -1.78206266    -1.45567203
      14
Molecule      12618 -1454.10823974   CN1C=CC(=O)C1=N
C      0.01869465     1.46406474     0.02614090
N     -0.03375647     0.01752350     0.01138212
C     -0.01619188    -0.79582280    -1.10175197
C      0.02690510    -2.12462535    -0.81645542
C      0.05115474    -2.24458616     0.63235888
O      0.08281647    -3.20190215     1.37691814
C      0.02583844    -0.78647588     1.14556292
N      0.05737701    -0.35792180     2.33691800
H      1.05001109     1.83607864     0.05096443
H     -0.48137498     1.85856320    -0.86192199
H     -0.49636145     1.82199714     0.91934999
H     -0.04471617    -0.32797492    -2.07811705
H      0.02790315    -2.93486673    -1.52695595
H      0.09165298    -1.17061996     2.96041430
      13
Molecule      12619 -1395.69840335   CN1C=CC(=O)C1=O
C     -0.01022753     1.46896966    -0.00609802
N      0.01072717     0.02109347    -0.01269312
C      0.05657468    -0.79757808    -1.13610504
C      0.06973613    -2.12013199    -0.85452275
C      0.02899079    -2.25216488     0.59967361
O      0.02431620    -3.22083223     1.31793636
C     -0.00998279    -0.76915755     1.13324238
O     -0.04773002    -0.37770094     2.26958818
H      0.89250772     1.88250497    -0.46805935
H     -0.88966423     1.85639412    -0.53118016
H     -0.05167744     1.78335910     1.03818383
H      0.07768223    -0.32656159    -2.11124713
H      0.10363813    -2.92979965    -1.56517488
      12
Molecule      12620 -1313.61577223   OC1C=CC(=O)C1=O
O      0.44801468     1.38515893    -0.06884706
C      0.22815471     0.00358544     0.07472485
C      0.66516609    -0.52269640     1.41991865
C     -0.23447811    -1.33805859     1.99606967
C     -1.47888447    -1.40358132     1.20354598
O     -2.46824316    -2.07038183     1.37173120
C     -1.26027651    -0.36968834     0.06597317
O     -2.09480040     0.14336608    -0.62774898
H     -0.24272725     1.71334595    -0.66038404
H      0.73687931    -0.56422019    -0.72584445
H      1.63328319    -0.26014927     1.83232104
H     -0.11272155    -1.86578315     2.93348773
      16
Molecule      12621 -1623.74852208   CC1C(O)C=CC1=O
C     -0.01106371     1.57742404     0.05473864
C      0.04499321     0.04679487    -0.03561134
C      0.84073965    -0.51775484    -1.23911888
O      1.29340146     0.53290525    -2.08582578
C      1.98608957    -1.28107348    -0.60104593
C      1.92545464    -1.30734172     0.73276368
C      0.74409276    -0.54431602     1.20396786
O      0.38581825    -0.39289267     2.34833451
H      0.99178160     2.01111355     0.04869609
H     -0.56163302     2.00039285    -0.78808497
H     -0.50780608     1.85804149     0.98692665
H     -0.98029344    -0.33871449    -0.04480441
H      0.21273612    -1.21342368    -1.81762776
H      1.72305639     0.13803965    -2.85124359
H      2.75681604    -1.74770147    -1.20787387
H      2.61447104    -1.79039295     1.41427539
      18
Molecule      12622 -1812.07415389   CC1C=CC(=O)C1C
C      0.01093151     1.60215091    -0.17992931
C      0.00931133     0.07365267     0.00809041
C      0.67501561    -0.61384364    -1.16359946
C      1.78430665    -1.28532220    -0.83663938
C      2.02605075    -1.18160742     0.62015298
O      2.98589707    -1.58564115     1.23624324
C      0.80740356    -0.46210930     1.23315254
C      1.20424051     0.51630405     2.33849586
H      1.02897855     1.99280742    -0.27068663
H     -0.53195884     1.87476298    -1.09088082
H     -0.47449099     2.10384891     0.66171332
H     -1.04001450    -0.24387965     0.06904139
H      0.27803856    -0.51547349    -2.16980950
H      2.44936985    -1.81936815    -1.50325350
H      0.21437816    -1.26561005     1.69175771
H      1.76605097     1.36831333     1.94552326
H      0.32951636     0.90180896     2.87050995
H      1.84785413    -0.00067814     3.05498382
      16
Molecule      12623 -1626.36335404   CC1C=CC(=O)C1O
C      0.11808786     1.58544583    -0.02300316
C     -0.03478161     0.05569311     0.03239038
C      0.65955326    -0.62442349    -1.12938701
C      1.78321366    -1.27265057    -0.78717303
C      1.99140191    -1.12645354     0.66466135
O      2.98589967    -1.31705147     1.33079663
C      0.67924695    -0.58500059     1.24916512
O      0.90618476     0.26625875     2.33906441
H      1.17299402     1.87330069    -0.02268329
H     -0.34803129     1.98694438    -0.92815770
H     -0.35440399     2.04218950     0.84887401
H     -1.10473354    -0.18323296     0.02635011
H      0.27734573    -0.53955602    -2.14218356
H      2.47896273    -1.77377286    -1.44752789
H      0.09442066    -1.46931082     1.56031528
H      1.78058730     0.02153081     2.67789684
      17
Molecule      12624 -1704.41360931   CC1C=CC(=O)N1C
C     -0.05102309     1.60672302    -0.00731955
C      0.02380008     0.07252626     0.02363370
C      0.78954671    -0.50721824    -1.14119627
C      1.80814614    -1.24893421    -0.70870060
C      1.81584208    -1.25839920     0.78388661
O      2.57076463    -1.84361285     1.53569313
N      0.75995240    -0.44952299     1.16026279
C      0.36173499    -0.27908850     2.53547038
H      0.95370793     2.03826601    -0.02248581
H     -0.58995779     1.94187677    -0.89882995
H     -0.58262239     1.99001702     0.86851778
H     -1.00531560    -0.32479565     0.02637182
H      0.51065704    -0.29877851    -2.16633748
H      2.54270665    -1.79078470    -1.28699326
H      1.07017215    -0.84287159     3.14583125
H      0.38857967     0.77326407     2.84252368
H     -0.65043305    -0.66521463     2.71443403
      14
Molecule      12625 -1439.43581334   OC1C=CC(=O)C1O
O      0.11827291     1.44687445     0.25942777
C      0.12052342     0.05589726     0.01115911
C      0.72609886    -0.67805325     1.19845043
C     -0.18397248    -1.30775513     1.95396812
C     -1.52644579    -1.06687570     1.39158867
O     -2.61524803    -1.17538453     1.91009269
C     -1.32153399    -0.51151706    -0.02359700
O     -2.28022535     0.46668497    -0.34458191
H     -0.78153768     1.73915796     0.04593330
H      0.67108036    -0.15918119    -0.91529426
H      1.78943873    -0.62841877     1.40548329
H     -0.01329663    -1.84010270     2.88081556
H     -1.36976156    -1.35378858    -0.73041753
H     -3.01478395     0.32906030     0.27339663
      18
Molecule      12626 -1809.33131000   CC1C=CC(C)C1=O
C     -0.29012354     1.58235435    -0.02155775
C     -0.00730506     0.07358470    -0.03843017
C      0.78776115    -0.44392833    -1.21104576
C      1.84616203    -1.16860297    -0.84443651
C      1.98667886    -1.29170131     0.65225209
C      3.35293508    -0.91210441     1.24039058
C      0.85502538    -0.37515139     1.15803196
O      0.69595661    -0.02953113     2.30046853
H      0.63494760     2.15500934    -0.14079867
H     -0.97013679     1.86301792    -0.83132023
H     -0.74505112     1.86384534     0.93162195
H     -0.97091719    -0.45427634     0.04004443
H      0.50161390    -0.23702928    -2.23670463
H      2.54577059    -1.63664391    -1.52865039
H      1.74685263    -2.31516104     0.98143306
H      3.65929788     0.08416693     0.90648323
H      3.29750300    -0.90390908     2.33199996
H      4.12384893    -1.62517030     0.93358369
      16
Molecule      12627 -1621.05023137   CC1C=CC(O)C1=O
C     -0.27307096     1.57317661    -0.03737972
C      0.06721358     0.07930834    -0.02318395
C      0.79974046    -0.45404119    -1.23729631
C      1.85252275    -1.21536877    -0.92982196
C      1.99651344    -1.40285696     0.55831066
O      3.30533352    -1.25563354     1.05476161
C      1.05504932    -0.30569071     1.08491670
O      1.19751804     0.22656188     2.15626783
H      0.61945299     2.17334360    -0.23750182
H     -1.01578731     1.79551020    -0.80902219
H     -0.67519644     1.87876651     0.93174719
H     -0.86059261    -0.49054597     0.14631835
H      0.47455877    -0.21998886    -2.24528612
H      2.51921967    -1.69492558    -1.63606891
H      1.58276463    -2.38561082     0.85738296
H      3.21569933    -0.78731994     1.89700353
      17
Molecule      12628 -1702.81408767   CC1C=CN(C)C1=O
C     -0.13486232     1.55214530     0.06050097
C      0.03931831     0.03003181    -0.05246641
C      0.91138345    -0.45533624    -1.18378934
C      1.91037526    -1.18040272    -0.67224502
N      1.83387050    -1.26136258     0.72865918
C      2.77221444    -1.93656427     1.59530626
C      0.74206136    -0.54574732     1.19135215
O      0.43150999    -0.40410131     2.35507555
H      0.83634311     2.05577538     0.07332477
H     -0.70967180     1.94196456    -0.78445016
H     -0.66091402     1.79467248     0.98769827
H     -0.95717079    -0.43127763    -0.09876728
H      0.74585078    -0.24915078    -2.23034857
H      2.72094513    -1.68724558    -1.17796358
H      2.80890893    -3.01134393     1.38454248
H      3.78230600    -1.52360047     1.49165368
H      2.42812316    -1.78464355     2.61996163
      17
Molecule      12629 -1641.24348608   CC1N=CN(C)C1=N
C     -0.04903965     1.56164307    -0.00511669
C      0.05171071     0.03537831     0.01339020
N      0.80614500    -0.48495607    -1.14399079
C      1.76085042    -1.17293610    -0.65503127
N      1.82770002    -1.25109888     0.73296972
C      2.82318672    -1.93426966     1.52140226
C      0.77402033    -0.49665368     1.25222662
N      0.45655514    -0.26919025     2.46223364
H      0.94762184     2.01265096    -0.01618261
H     -0.58671438     1.89283745    -0.89675101
H     -0.57532020     1.90451975     0.88907711
H     -0.96049482    -0.38686783    -0.01698437
H      2.50999163    -1.69483257    -1.24415840
H      3.53145959    -2.43198712     0.85599917
H      3.37808472    -1.23170681     2.15518643
H      2.36447621    -2.69248190     2.16728552
H      1.08914527    -0.72634115     3.12059598
      16
Molecule      12630 -1592.43705460   CC1N=CN(C)C1=O
C     -0.10153820     1.54104240     0.03424267
C      0.05689514     0.02088332    -0.03423411
N      0.88894558    -0.41112101    -1.16847154
C      1.83685377    -1.09912743    -0.66097889
N      1.82852688    -1.24772183     0.72364569
C      2.78991895    -1.95049517     1.54552191
C      0.72767804    -0.55431732     1.22126443
O      0.42099629    -0.45094283     2.38587945
H      0.87579836     2.02859818     0.09435213
H     -0.61304982     1.90638256    -0.85897526
H     -0.68049463     1.81128215     0.92110997
H     -0.93482796    -0.43915215    -0.13366006
H      2.63174490    -1.56448119    -1.23673418
H      2.81601811    -3.01806347     1.30421176
H      3.79571371    -1.53423523     1.42736703
H      2.47169117    -1.82652888     2.58266147
      15
Molecule      12631 -1511.10806236   CN1C=CC(O)C1=O
C      0.02772612     1.45114788    -0.00360224
N     -0.03588756     0.00697078    -0.03834488
C      0.01086744    -0.79083653    -1.19542796
C      0.06326188    -2.09642690    -0.91424872
C      0.02050248    -2.26371800     0.58534851
O      1.01803419    -3.07394195     1.16993416
C      0.03876011    -0.79067301     1.09224476
O      0.12084536    -0.39813983     2.23239286
H      0.93486102     1.82626875    -0.49207529
H     -0.84519778     1.89829998    -0.49119208
H      0.04193639     1.74634031     1.04707010
H     -0.01056337    -0.30029079    -2.15970367
H      0.08201975    -2.90876073    -1.62419613
H     -0.93130660    -2.70701715     0.90609348
H      1.87592498    -2.70670577     0.92965605
      14
Molecule      12632 -1432.69949919   OC1C=CC(O)C1=O
O      0.39236920     1.33112222    -0.25528577
C      0.12906366    -0.01706094     0.04037966
C      0.76237664    -0.53068899     1.31691340
C     -0.07546042    -1.28390757     2.03571990
C     -1.43481623    -1.42299530     1.38208083
O     -2.53064341    -1.29667824     2.25245565
C     -1.34124752    -0.26598569     0.38464776
O     -2.24902116     0.47677460     0.10487100
H     -0.46716416     1.75459526    -0.38886335
H      0.41534228    -0.65153101    -0.81756269
H      1.79176096    -0.30383798     1.56705267
H      0.15312172    -1.77698064     2.97289242
H     -1.50380241    -2.37685061     0.82893200
H     -3.10385756    -0.61580075     1.87324417
      18
Molecule      12633 -1735.05552419   CC1C(O)C=CC1O
C     -0.06278594     1.51754526     0.00793907
C      0.01494096    -0.01230074     0.00475132
C      0.87909822    -0.55619036    -1.18306391
O      0.94694290     0.27474016    -2.33267008
C      2.21578952    -0.84170996    -0.53986768
C      2.13952106    -0.84835309     0.78925034
C      0.73786715    -0.56849427     1.27813867
O      0.67329014     0.25089873     2.43618335
H      0.93160453     1.98034783     0.06731392
H     -0.54038039     1.87639690    -0.90659001
H     -0.64206099     1.86753846     0.86536522
H     -1.00417159    -0.40451447    -0.05568910
H      0.43912898    -1.48737171    -1.56191367
H      1.43917210     1.06729344    -2.09438913
H      3.09570224    -1.05801005    -1.13646281
H      2.94553983    -1.07108962     1.48039435
H      0.25798412    -1.50315405     1.59487549
H      1.18908807     1.04550770     2.26368083
      22
Molecule      12634 -2105.24155773   CC1C=CC(C)C1C
C     -0.26834499     1.56974168    -0.04000876
C      0.04928010     0.07121389    -0.00579195
C      0.87873991    -0.42990974    -1.17093360
C      1.69665905    -1.41378782    -0.80574329
C      1.55648826    -1.74181208     0.66715725
C      2.85278783    -2.18468079     1.35353708
C      0.85391983    -0.46009866     1.22722329
C      1.84519722     0.57067367     1.78410280
H      0.63818788     2.18002299    -0.08752802
H     -0.87296155     1.80854228    -0.92163575
H     -0.83860224     1.87863410     0.84263098
H     -0.91618362    -0.46093612    -0.02621268
H      0.76019755    -0.04522948    -2.17894019
H      2.35756455    -1.96670887    -1.46573637
H      0.84379467    -2.57802015     0.75959478
H      3.64504479    -1.43693672     1.25499350
H      2.69649141    -2.37374161     2.42100521
H      3.21970962    -3.11454922     0.90569092
H      0.16471359    -0.73340565     2.03451144
H      2.56796822     0.89004812     1.02575319
H      1.32414137     1.46196695     2.14476132
H      2.40652060     0.15997092     2.62803210
      20
Molecule      12635 -1921.11710183   CC1C=CC(C)C1O
C     -0.13788088     1.61200118    -0.04629530
C      0.06097579     0.09312725    -0.02944266
C      0.84871139    -0.45906101    -1.19832625
C      1.67402600    -1.43307435    -0.82480828
C      1.59103103    -1.71268077     0.66147302
C      2.92702692    -2.02859358     1.34092735
C      0.85953963    -0.45089024     1.19802966
O      1.85117278     0.46530677     1.64449926
H      0.82354333     2.13270418    -0.06481711
H     -0.70201903     1.91677239    -0.93341504
H     -0.70307728     1.95437445     0.82920595
H     -0.93518806    -0.37731019    -0.01691268
H      0.70940756    -0.10190568    -2.21353045
H      2.31731138    -2.00493411    -1.48551248
H      0.92158990    -2.57342272     0.81698186
H      3.63238935    -1.20438690     1.22095718
H      2.79373060    -2.20333642     2.41307096
H      3.36778883    -2.93157366     0.90527438
H      0.18637373    -0.70332430     2.03019267
H      1.40336211     1.22689657     2.02377401
      20
Molecule      12636 -1921.13906466   CC1C=CC(O)C1C
C      0.66182691     1.52863868    -0.24623607
C      0.09098753     0.12683776     0.03294588
C      0.36526982    -0.82668173    -1.10971022
C      1.23673741    -1.78379137    -0.78963491
C      1.74436161    -1.62375144     0.62308736
O      3.10169178    -1.17059138     0.64706962
C      0.71098734    -0.63789100     1.24692539
C      1.25940882     0.20508033     2.39536593
H      1.74776237     1.50081886    -0.38567058
H      0.22466650     1.94941106    -1.15801645
H      0.44643419     2.21777443     0.57573196
H     -0.99021754     0.24185795     0.18569878
H     -0.08913075    -0.69728713    -2.08757280
H      1.61459207    -2.55045462    -1.45710617
H      1.76944989    -2.56349860     1.18509658
H      3.19709429    -0.51500988    -0.05209986
H     -0.09199971    -1.27292949     1.64154727
H      2.12030752     0.80157684     2.08514785
H      0.49408440     0.88119475     2.79105829
H      1.59357930    -0.43726129     3.21644293
      18
Molecule      12637 -1737.25619990   CC1C=CC(O)C1O
C      0.12475943     1.62119742    -0.02311254
C      0.08339069     0.08865831    -0.00410974
C      0.79229003    -0.57062566    -1.16634646
C      1.53672194    -1.61239458    -0.80274578
C      1.49142387    -1.84576287     0.68401464
O      2.77388666    -2.02635942     1.28477158
C      0.74977403    -0.57379933     1.23574092
O      1.68830831     0.32070952     1.80348539
H      1.15397105     1.98381100     0.00345559
H     -0.35778028     2.00178066    -0.92958281
H     -0.39955546     2.03948027     0.84088595
H     -0.97237765    -0.21926969    -0.02352745
H      0.65730180    -0.22545507    -2.18683858
H      2.10632520    -2.25577362    -1.46466951
H      0.93761958    -2.75764367     0.93701351
H      3.36152824    -1.38295239     0.87128442
H     -0.00297955    -0.85390162     1.98632229
H      2.27357320    -0.22841740     2.34109836
      16
Molecule      12638 -1554.69487008   OC1C=CC(O)C1O
O     -0.41000753     1.32442436     0.80279905
C     -0.03068030     0.13851164     0.08934897
C      0.85969493    -0.76546437     0.90623510
C      0.15693693    -1.74441911     1.47972734
C     -1.30616897    -1.65855142     1.11764812
O     -2.01125487    -0.99024446     2.16417229
C     -1.27922547    -0.75225574    -0.14522296
O     -2.46297182     0.00225860    -0.28468489
H     -0.68210005     1.02619896     1.68323357
H      0.41873990     0.49669720    -0.84033619
H      1.91960816    -0.58012957     1.03636291
H      0.54956374    -2.49653039     2.15416066
H     -1.76065498    -2.63972829     0.92177388
H     -2.80185018    -0.63691466     1.72774006
H     -1.13701910    -1.36931658    -1.03932731
H     -2.21950394     0.89881521    -0.00159503
      16
Molecule      12639 -1630.88957984   CC1=CCC(O)C1=O
C     -0.10824864     1.51304247     0.05106363
C     -0.03365083     0.02305490    -0.02441736
C     -0.07529147    -0.78539969    -1.09773535
C      0.10851510    -2.24962689    -0.77618580
C      0.00923936    -2.28591034     0.75825447
O      0.94371028    -3.12885645     1.38222293
C      0.20159484    -0.82020755     1.16836476
O      0.54658058    -0.47571197     2.27919125
H      0.76641620     1.90927074     0.57767437
H     -0.15979571     1.96835718    -0.94095974
H     -0.98548755     1.83219050     0.62517101
H     -0.20381469    -0.43796000    -2.11860891
H     -0.62731637    -2.88434942    -1.28017577
H      1.10075877    -2.60077851    -1.08433917
H     -1.02265540    -2.56144281     1.04136973
H      1.15674456    -2.69984342     2.22385510
      18
Molecule      12640 -1818.47537798   CC1CC=C(C)C1=O
C     -0.14701732     1.55337994     0.02637123
C      0.06432068     0.03830772    -0.02454312
C      0.84811715    -0.49453299    -1.24421418
C      1.93392592    -1.35314413    -0.64658327
C      1.95357414    -1.34909251     0.69411484
C      2.87931306    -2.04650582     1.63626792
C      0.86273321    -0.46996678     1.18885426
O      0.63962792    -0.19104371     2.34654971
H      0.80648332     2.08525140    -0.06494417
H     -0.80146538     1.89155711    -0.78262669
H     -0.59692413     1.83345856     0.98255743
H     -0.91587802    -0.45261550     0.02748510
H      0.22046990    -1.06631297    -1.93837794
H      1.28272461     0.32247688    -1.83586742
H      2.63159163    -1.90460578    -1.27022513
H      3.64483357    -2.61925932     1.10685152
H      3.37177507    -1.32293736     2.29481277
H      2.32353600    -2.72629851     2.29158154
      16
Molecule      12641 -1587.13208955   CC1CN=C(N)C1=O
C     -0.11990407     1.55799415     0.02483049
C      0.07264750     0.03834319    -0.00584901
C      0.87796053    -0.52941520    -1.19839581
N      1.95081126    -1.39153591    -0.67743213
C      1.95328150    -1.33357393     0.60428649
N      2.83297273    -1.92836977     1.44974954
C      0.86805387    -0.47082117     1.18876681
O      0.69105991    -0.26436707     2.36558368
H      0.84126041     2.07573893    -0.06030269
H     -0.75543238     1.88862248    -0.80167384
H     -0.58640810     1.86240576     0.96598800
H     -0.91192968    -0.44422750     0.04738792
H      0.25273383    -1.11024730    -1.88569360
H      1.32795139     0.27447013    -1.79538664
H      3.42276318    -2.66420060     1.09859238
H      2.56775397    -1.95712994     2.42141460
      17
Molecule      12642 -1708.29475537   CN1CC=C(C)C1=O
C     -0.02772416     1.40216846     0.00887356
N     -0.02247941    -0.03819376    -0.00055787
C     -1.21103008    -0.85744381     0.00358800
C     -0.65254968    -2.25578878    -0.00705534
C      0.68288264    -2.22822085    -0.01555328
C      1.68112868    -3.33523668    -0.02748866
C      1.12805176    -0.79622556    -0.01110475
O      2.26907891    -0.37265557    -0.01579923
H      1.01400973     1.72969432     0.00234586
H     -0.53675023     1.81050756    -0.87362682
H     -0.52190484     1.79914647     0.90494622
H     -1.83348624    -0.66944007     0.89246581
H     -1.84565366    -0.66077187    -0.87472781
H     -1.28851406    -3.13190676    -0.00746406
H      1.19938018    -4.31600274    -0.03035771
H      2.33010063    -3.25703639    -0.90650075
H      2.33993306    -3.26707853     0.84503374
      14
Molecule      12643 -1397.65121282   NC1=NCC(O)C1=O
N      0.03355688     1.32417205     0.21085131
C     -0.04341140    -0.02599138     0.07508238
N     -1.10544506    -0.74793533     0.11018128
C     -0.74618938    -2.16485542    -0.08368778
C      0.78757173    -2.27338805     0.00965246
O      1.36592168    -3.11507955    -0.95683472
C      1.20920494    -0.81854421    -0.14805266
O      2.30109542    -0.40453503    -0.45787705
H      0.89290868     1.74935443    -0.10127799
H     -0.81131364     1.85941546     0.08899568
H     -1.26767161    -2.77741376     0.65723726
H     -1.07258212    -2.49980033    -1.07493662
H      1.07088798    -2.57982739     1.03295747
H      2.26349406    -2.78916691    -1.10738860
      18
Molecule      12644 -1742.38420728   CC1=CCC(O)C1O
C     -0.01758085     1.48593309     0.03973801
C      0.01111772    -0.00585439    -0.01804678
C      0.00310220    -0.80319656    -1.09049546
C      0.00366506    -2.27133819    -0.71612805
C      0.46366280    -2.23464295     0.75364735
O      1.88799215    -2.32165975     0.86482734
C      0.00378137    -0.83833087     1.26110131
O      0.81860566    -0.34120105     2.29998846
H      0.79095946     1.85652177     0.67860926
H      0.07455454     1.93603362    -0.95226154
H     -0.95269116     1.84166230     0.49182416
H     -0.04366168    -0.46096722    -2.11940522
H     -1.00037406    -2.70954335    -0.80268263
H      0.66946375    -2.89336042    -1.32517263
H      0.07826032    -3.05604222     1.36093674
H      2.25876346    -1.76349564     0.16962972
H     -1.02212032    -0.89444984     1.65575166
H      1.65890970    -0.81388738     2.20317222
      20
Molecule      12645 -1925.96586749   CC1C(O)CC=C1C
C     -0.11321191     1.58224172    -0.03118240
C      0.07463441     0.06341120    -0.00603618
C      0.86723214    -0.50826767    -1.21840700
O      1.88403367     0.37985205    -1.66596769
C      1.47500811    -1.82336105    -0.67791672
C      1.60492874    -1.53649853     0.79965984
C      0.84520419    -0.50497742     1.18264262
C      0.67468825     0.01669970     2.57516026
H      0.84626824     2.10588343    -0.03156351
H     -0.65156967     1.88948747    -0.93299481
H     -0.68988588     1.92228703     0.83476209
H     -0.92578042    -0.39956341    -0.01044577
H      0.22603407    -0.66129629    -2.09060768
H      2.51192920     0.47967523    -0.94067026
H      0.80629496    -2.67796970    -0.85686023
H      2.42013870    -2.04942779    -1.18332151
H      2.20986944    -2.13926952     1.46946582
H      1.28527729    -0.54200132     3.28982946
H      0.94969583     1.07586942     2.64758819
H     -0.37255770    -0.05235979     2.89800556
      22
Molecule      12646 -2110.85462993   CC1CC=C(C)C1C
C     -0.16429466     1.53807924    -0.05672651
C      0.08941323     0.03244304    -0.00713335
C      0.91181027    -0.52713525    -1.19640035
C      1.54626213    -1.76130651    -0.60607211
C      1.48389621    -1.77970872     0.72751208
C      2.02110317    -2.83806997     1.64002225
C      0.81641826    -0.51810125     1.26065242
C      1.84704415     0.43917629     1.88786373
H      0.77008805     2.10867210    -0.05819261
H     -0.71328588     1.80608952    -0.96604420
H     -0.76072088     1.87534292     0.79827790
H     -0.88322766    -0.47480055    -0.03877899
H      0.28296430    -0.73646266    -2.06998916
H      1.67506414     0.19028980    -1.53558733
H      2.01953864    -2.52869820    -1.21094373
H      2.47895309    -3.65758113     1.07889507
H      2.77785555    -2.43675489     2.32582973
H      1.22607375    -3.25945829     2.26913918
H      0.08000508    -0.76280547     2.03868205
H      2.60613638     0.74211115     1.15888805
H      1.36799000     1.34331461     2.27591689
H      2.36589077    -0.04118897     2.72367401
      20
Molecule      12647 -1926.53690111   CC1CC=C(C)C1O
C     -0.76654967     1.21964479     0.04034338
C      0.13476680    -0.01224342     0.03778393
C      1.17763698    -0.06892615    -1.10939788
C      2.34374096    -0.78646650    -0.47622780
C      2.22450767    -0.91153836     0.84892028
C      3.18896111    -1.52864462     1.81186261
C      0.96752043    -0.21465099     1.33714833
O      1.29399120     0.99095329     2.03805209
H     -0.18432403     2.13668079     0.17078202
H     -1.31903550     1.29947004    -0.90181773
H     -1.49459408     1.17896879     0.85660473
H     -0.49293458    -0.90685934    -0.05837708
H      0.78836844    -0.58766209    -1.99333560
H      1.46715067     0.93508783    -1.45418046
H      3.19265627    -1.14302444    -1.05241571
H      4.10142231    -1.86925949     1.31476619
H      3.46410208    -0.81010575     2.59254728
H      2.73935515    -2.38860520     2.32482413
H      0.41008206    -0.80041976     2.07663989
H      1.92973365     1.47241451     1.49661439
      16
Molecule      12648 -1633.34627941   CC1CCC(=O)C1=O
C     -0.35743509     1.50531093    -0.00244667
C      0.10229690     0.05091431    -0.01418804
C      0.93382662    -0.40619476    -1.23672181
C      1.66928810    -1.68408714    -0.77891553
C      1.94223107    -1.46138504     0.70128316
O      2.74110517    -2.01389137     1.40694585
C      0.97610284    -0.32962375     1.17454732
O      0.96881958     0.14387659     2.27886518
H      0.49588527     2.18305436    -0.10873981
H     -1.05435859     1.70549060    -0.82135600
H     -0.85183618     1.73999642     0.94361980
H     -0.77899436    -0.60829535     0.05808041
H      0.31595061    -0.56795656    -2.12261841
H      1.66344899     0.37262620    -1.48865820
H      1.01547897    -2.56263179    -0.86872668
H      2.58724549    -1.90855559    -1.32613298
      16
Molecule      12649 -1578.43982838   CC1CNC(=N)C1=O
C     -0.27477001     1.53626862     0.01388243
C      0.12059505     0.06360476    -0.01536006
C      0.96081639    -0.39912544    -1.22085564
N      1.78277751    -1.47453606    -0.66830507
C      1.96238071    -1.40969572     0.69619222
N      2.74472547    -2.03985525     1.47940369
C      0.96135258    -0.37052616     1.18886302
O      0.86241158     0.04034364     2.31218329
H      0.60580116     2.18121347    -0.07145132
H     -0.95843012     1.78215535    -0.80393371
H     -0.76577777     1.76775698     0.96220403
H     -0.78444216    -0.55939659     0.02936468
H      0.34671835    -0.76635795    -2.04860855
H      1.57436643     0.43127561    -1.60088485
H      2.45614557    -1.95042659    -1.24781470
H      3.35257400    -2.68412175     0.96741065
      15
Molecule      12650 -1528.31248947   CC1CNC(=O)C1=O
C     -0.22393998     1.55314678     0.00644407
C      0.10393956     0.06256286    -0.01621254
C      0.92640993    -0.43620957    -1.22634590
N      1.79755587    -1.46102589    -0.66383402
C      1.91420254    -1.47702717     0.69669757
O      2.63977208    -2.16825933     1.37130280
C      0.91180638    -0.40773396     1.19046672
O      0.81381402    -0.02643204     2.32388501
H      0.68715742     2.15631645    -0.06053582
H     -0.87787950     1.82893014    -0.82597366
H     -0.72465439     1.80757398     0.94371125
H     -0.83045508    -0.51548077     0.02315037
H      0.29527614    -0.85147146    -2.01810104
H      1.51005511     0.38574457    -1.66270892
H      2.40417110    -2.03064798    -1.23346794
      15
Molecule      12651 -1512.22126416   CC1COC(=N)C1=O
C     -0.23046595     1.55435556     0.01960376
C      0.12454929     0.07108903    -0.00116997
C      0.95948269    -0.42159079    -1.18924066
O      1.77064620    -1.51623719    -0.69942212
C      1.90338931    -1.45783616     0.65290268
N      2.64899431    -2.18483132     1.36516355
C      0.97272400    -0.38068053     1.18502230
O      0.92638798     0.02709553     2.31220312
H      0.66661427     2.17338865    -0.08212217
H     -0.91761575     1.81159738    -0.79134814
H     -0.70372669     1.80684219     0.97167258
H     -0.79440964    -0.53100153     0.05354059
H      0.36910194    -0.80487790    -2.02311545
H      1.62574190     0.36615366    -1.56187525
H      3.17898016    -2.84049981     0.78602551
      14
Molecule      12652 -1459.06179949   CC1COC(=O)C1=O
C     -0.21812138     1.55660369    -0.01497124
C      0.09346594     0.06284734     0.00456512
C      0.91763454    -0.48163508    -1.17384577
O      1.72719177    -1.56758387    -0.66351048
C      1.83698372    -1.52466634     0.68547615
O      2.52268562    -2.26069523     1.32726012
C      0.91779182    -0.39086476     1.19568588
O      0.89885434     0.02012483     2.32122504
H      0.69907082     2.14667244    -0.10683644
H     -0.87580880     1.81355523    -0.85001823
H     -0.70970780     1.84523154     0.91724279
H     -0.84360765    -0.51040892     0.06563078
H      0.31345000    -0.88437516    -1.98815885
H      1.58953622     0.28308943    -1.57927544
      15
Molecule      12653 -1503.79255697   CC1NCC(=O)C1=O
C      0.19211450     1.50750693    -0.14876624
C     -0.10465141     0.01460819     0.05129046
N      0.33061008    -0.79537597    -1.11275252
C      1.72023108    -1.23049009    -0.86669068
C      1.85906545    -1.35846838     0.64456726
O      2.68716695    -1.94515927     1.28574422
C      0.66533205    -0.55089332     1.24229085
O      0.44070932    -0.42030030     2.41496031
H      1.26081091     1.68591924    -0.30665447
H     -0.34439083     1.87462717    -1.02687314
H     -0.12004574     2.07542745     0.73192807
H     -1.17762396    -0.11909801     0.21528737
H     -0.25923571    -1.61781077    -1.17801318
H      1.94843986    -2.17038049    -1.37368939
H      2.43097767    -0.48021723    -1.24024550
      14
Molecule      12654 -1438.64326888   CC1OCC(=O)C1=O
C      0.09816126     1.48282788    -0.14679476
C     -0.09889507    -0.01744101     0.09141294
O      0.33916340    -0.80877817    -1.02212009
C      1.64727123    -1.32747023    -0.80674875
C      1.85067870    -1.37594163     0.69522847
O      2.71096951    -1.92430819     1.32582091
C      0.70122713    -0.51116225     1.28525692
O      0.53311508    -0.27157478     2.44904391
H      1.15564695     1.72796035    -0.28833443
H     -0.44924409     1.78877879    -1.04144499
H     -0.27405600     2.04638751     0.71344471
H     -1.16166752    -0.23442110     0.24447121
H      1.71701983    -2.32229569    -1.25664014
H      2.42347023    -0.69264347    -1.26472458
      16
Molecule      12655 -1581.01889230   CN1CCC(=O)C1=N
C     -0.03442776     1.41614048     0.00677679
N      0.01944761    -0.02414687     0.05838826
C     -1.18455634    -0.82933990    -0.10060709
C     -0.70662383    -2.28561901     0.04232238
C      0.81115850    -2.19679075    -0.05331348
O      1.59989541    -3.10109655    -0.13560977
C      1.18986097    -0.72820926    -0.02295826
N      2.36591975    -0.23400346    -0.05988895
H      0.96529414     1.80163489     0.21181430
H     -0.35468868     1.77528311    -0.98188031
H     -0.73768632     1.80004945     0.75509263
H     -1.92757139    -0.55386635     0.65715775
H     -1.64641583    -0.65364302    -1.08381872
H     -0.96625910    -2.70669958     1.01921313
H     -1.10797865    -2.95820822    -0.71840209
H      3.03378670    -1.00650983    -0.08877933
      15
Molecule      12656 -1527.21874047   CN1CCC(=O)C1=O
C     -0.05222573     1.42261310     0.00886727
N     -0.00097703    -0.02036331     0.00067993
C     -1.21501491    -0.82545402     0.00412976
C     -0.72944474    -2.28788635    -0.00698679
C      0.79172158    -2.20235323    -0.01684814
O      1.57385523    -3.11106711    -0.02674763
C      1.17722481    -0.71102687    -0.01058132
O      2.29720497    -0.24942204    -0.01561550
H      0.97549215     1.78959643     0.00320026
H     -0.58101230     1.80171471    -0.87436649
H     -0.56769824     1.79219615     0.90394160
H     -1.81852568    -0.59607918     0.89165700
H     -1.82993980    -0.58645805    -0.87296448
H     -1.05905433    -2.84865666     0.87167730
H     -1.07096998    -2.83926958    -0.88703357
      14
Molecule      12657 -1445.54461802   OC1CCC(=O)C1=O
O      0.36088741     1.15383478     0.61309582
C     -0.03893366    -0.06149039     0.05346001
C     -1.54580362    -0.17599346    -0.25598040
C     -1.63688522    -1.35862801    -1.24837404
C     -0.35693510    -1.28081039    -2.07488620
O     -0.10686939    -1.80424434    -3.12523765
C      0.60019661    -0.33560300    -1.29587608
O      1.60877596     0.17760517    -1.70491953
H      1.17903896     1.40640529     0.16049902
H      0.23864317    -0.91291633     0.70722192
H     -2.14588809    -0.32070679     0.64360610
H     -1.87291122     0.75420584    -0.73240310
H     -1.63837779    -2.32143383    -0.71995588
H     -2.52140997    -1.34504278    -1.88852240
      14
Molecule      12658 -1390.52584279   OC1CNC(=N)C1=O
O      0.24762810     1.25155761     0.47594685
C     -0.00174545    -0.05128802     0.04119586
C     -1.49107942    -0.39172634    -0.15152615
N     -1.43096204    -1.43000858    -1.18235078
C     -0.32991483    -1.35252750    -2.01077399
N     -0.03041225    -1.94886437    -3.09489616
C      0.57406968    -0.33291566    -1.34410833
O      1.51992600     0.24546539    -1.80912307
H      1.00520772     1.56383845    -0.04132734
H      0.43647318    -0.79913834     0.72630369
H     -1.96630734    -0.77099748     0.75624910
H     -2.02583524     0.50945341    -0.47970287
H     -2.26346417    -1.91570682    -1.47567156
H     -0.77520002    -2.58024674    -3.39956643
      13
Molecule      12659 -1339.79421226   OC1CNC(=O)C1=O
O      0.20705529     1.28544396     0.44931614
C     -0.00484380    -0.03368650     0.04478631
C     -1.49084813    -0.40654384    -0.14695331
N     -1.43166833    -1.41282600    -1.20504423
C     -0.30247890    -1.41586332    -1.97765417
O     -0.06714751    -2.08497558    -2.95427868
C      0.59457262    -0.34949501    -1.31755823
O      1.54212231     0.21071339    -1.79931259
H      0.97889519     1.59888295    -0.04460963
H      0.43849380    -0.75402743     0.75643184
H     -1.94828061    -0.81499705     0.75735910
H     -2.04918182     0.48706313    -0.45019254
H     -2.22164179    -1.98832764    -1.45402565
      13
Molecule      12660 -1323.29573330   OC1COC(=N)C1=O
O      0.22339199     1.28666138     0.43127207
C      0.00075559    -0.03358593     0.03829672
C     -1.47421719    -0.39741053    -0.17640081
O     -1.45727265    -1.47075471    -1.15138251
C     -0.33972568    -1.40573353    -1.92974394
N     -0.08802439    -2.10010279    -2.95121780
C      0.57306498    -0.35733760    -1.33454558
O      1.51444008     0.19496832    -1.83654486
H      0.98851369     1.59607057    -0.07600296
H      0.44269586    -0.75358578     0.75089872
H     -1.98339864    -0.77399985     0.71047887
H     -2.01855510     0.46426247    -0.57753588
H     -0.85789449    -2.74075734    -3.15906992
      12
Molecule      12661 -1269.40208256   OC1COC(=O)C1=O
O      0.17315055     1.29116880     0.46171377
C      0.01856759    -0.03456727     0.05570942
C     -1.44351455    -0.46186987    -0.15761354
O     -1.39927822    -1.51440809    -1.15420471
C     -0.27910455    -1.44448722    -1.91585795
O     -0.05849642    -2.13921207    -2.85927497
C      0.59981179    -0.33309141    -1.31051951
O      1.50949567     0.24387885    -1.83857303
H      0.93352401     1.64467381    -0.02204941
H      0.48882703    -0.74048741     0.76503917
H     -1.92614871    -0.87449218     0.72784952
H     -2.02852738     0.38062994    -0.53852213
      18
Molecule      12662 -1754.38532587   CC1C(O)CCC1=O
C      0.05535631     1.58865243     0.04427630
C     -0.00943819     0.05253414    -0.04215583
C      0.73372277    -0.54086465    -1.25411927
O      0.61866650     0.31165433    -2.37734083
C      2.18143972    -0.75492305    -0.75833005
C      2.00665963    -1.23763751     0.68784935
C      0.71415677    -0.56239842     1.16618701
O      0.33488420    -0.50414254     2.30719609
H      1.08667925     1.95502573     0.04628924
H     -0.45497622     2.03721552    -0.80970651
H     -0.42385434     1.91858247     0.96942684
H     -1.06047740    -0.25028951    -0.01896695
H      0.29458519    -1.52686826    -1.48043518
H      1.09666201    -0.09093742    -3.10924039
H      2.74006022    -1.45354624    -1.38834896
H      2.70461850     0.20718909    -0.78512531
H      1.84575742    -2.32287691     0.73448522
H      2.83883987    -1.01254061     1.35872349
      17
Molecule      12663 -1649.23983924   CC1C(O)CNC1=O
C     -0.06524842     1.60328782     0.00796941
C      0.15443092     0.09458839    -0.00684071
C      0.91781716    -0.49486462    -1.20594620
O      1.93439517     0.42354444    -1.57180268
C      1.51688114    -1.80396171    -0.62997118
N      1.68044499    -1.48832511     0.77359876
C      0.94601257    -0.41856563     1.20830944
O      0.90966671     0.01355412     2.33923321
H      0.87551260     2.13379087    -0.14614336
H     -0.76511357     1.91012399    -0.77479255
H     -0.47173869     1.89429638     0.97971468
H     -0.81841722    -0.41521183     0.04439934
H      0.25793422    -0.70542552    -2.05781311
H      2.41265453     0.06190053    -2.32396979
H      0.83697521    -2.65410816    -0.79107338
H      2.47365636    -2.04052683    -1.10920236
H      2.22132114    -2.04073540     1.41869159
      17
Molecule      12664 -1631.12238585   CC1C(O)COC1=N
C      0.47020696     1.59267046     0.08255612
C      0.04257416     0.11810288    -0.00495088
C      0.71557333    -0.65796858    -1.15177118
O      0.97453079     0.17132526    -2.26443602
C      1.98454796    -1.19922460    -0.46490225
O      1.61070554    -1.41122279     0.90119262
C      0.50741179    -0.65725115     1.21345754
N     -0.02409288    -0.61471415     2.35638170
H      1.55471926     1.69766881     0.18466861
H      0.16470583     2.12990420    -0.81741064
H      0.00128783     2.05116273     0.95609033
H     -1.04615910     0.06884732    -0.06747147
H      0.07320284    -1.50367166    -1.43666314
H      1.23796089    -0.38321693    -3.00487362
H      2.34196713    -2.15005050    -0.86952043
H      2.79021359    -0.45725577    -0.52892827
H      0.49175785    -1.20061416     3.01557852
      16
Molecule      12665 -1582.63849424   CC1C(O)COC1=O
C     -0.42138840     1.46368403    -0.00920113
C      0.12328484     0.03992186    -0.04638088
C      0.96876642    -0.36970626    -1.25789109
O      1.78262608     0.73408354    -1.61278402
C      1.79348633    -1.52474911    -0.66247335
O      1.97764011    -1.20496528     0.72207825
C      1.05182072    -0.28766558     1.12529079
O      1.01375366     0.13607141     2.24237938
H      0.37805406     2.18653338    -0.17757546
H     -1.18681763     1.61046813    -0.77627285
H     -0.86304125     1.65666859     0.97128430
H     -0.70772682    -0.67589316     0.03160052
H      0.36055814    -0.70620631    -2.10798617
H      2.35568976     0.47245565    -2.34002762
H      1.26725306    -2.48388718    -0.74829249
H      2.78060829    -1.61853389    -1.12348111
      20
Molecule      12666 -1940.97652150   CC1CCC(=O)C1C
C     -0.25680119     1.52359870    -0.06889313
C      0.05568255     0.03032819     0.00392222
C      0.90643184    -0.49741106    -1.17596477
C      1.36681611    -1.88646888    -0.71529728
C      1.48567907    -1.76770297     0.80771276
O      2.03393746    -2.55543068     1.53569227
C      0.81633464    -0.45806582     1.26340174
C      1.90174673     0.49210255     1.80216086
H      0.65615044     2.12726509    -0.08672275
H     -0.82145729     1.75419849    -0.97865146
H     -0.85830416     1.85152419     0.78565591
H     -0.89877632    -0.51458887    -0.02027490
H      0.34531346    -0.51451369    -2.11425769
H      1.77316207     0.15694382    -1.33185311
H      0.60229234    -2.64659185    -0.92573828
H      2.30076926    -2.24580889    -1.15370585
H      0.13148659    -0.68829922     2.08646760
H      2.61731584     0.78171158     1.02507137
H      1.45949909     1.40564241     2.20858214
H      2.45864959    -0.00799562     2.59892170
      18
Molecule      12667 -1754.03266555   CC1CCC(=O)C1O
C     -0.14652228     1.55445561    -0.01003507
C      0.07321568     0.04380525     0.01775069
C      0.88431209    -0.51642053    -1.17641953
C      1.27806690    -1.93484505    -0.73364902
C      1.44403016    -1.82021024     0.77913832
O      2.03544076    -2.57651212     1.50816580
C      0.82365337    -0.48324282     1.24749610
O      1.91238801     0.38494882     1.55427131
H      0.80743005     2.08459317     0.04003583
H     -0.66002062     1.85135204    -0.93036890
H     -0.75770752     1.88408952     0.83631474
H     -0.90473506    -0.45883437     0.01866628
H      0.31401603    -0.49851500    -2.10849895
H      1.78221770     0.09336299    -1.32408617
H      0.46158104    -2.64587786    -0.92207686
H      2.17571550    -2.34719992    -1.19981935
H      0.17640554    -0.62644346     2.12357309
H      2.48076834    -0.08936569     2.17306586
      19
Molecule      12668 -1835.94398658   CC1CCC(=O)N1C
C      0.43362555     1.58567104    -0.12701709
C     -0.01341408     0.12841103     0.04860926
C      0.37581541    -0.78202581    -1.14564843
C      1.66302308    -1.48649334    -0.69198149
C      1.60283417    -1.44069109     0.83459186
O      2.28713835    -2.07216082     1.61425222
N      0.63561504    -0.53047245     1.17695785
C      0.34431469    -0.20351607     2.55299842
H      1.50783023     1.64437682    -0.33197338
H     -0.10202045     2.04698350    -0.96286065
H      0.22690381     2.17915439     0.76868880
H     -1.10044696     0.11560333     0.20466255
H     -0.41398260    -1.51898452    -1.31687607
H      0.49526316    -0.20715439    -2.06670494
H      1.75451033    -2.51828715    -1.03555991
H      2.56783856    -0.95850186    -1.01323514
H      0.93279840    -0.87671899     3.17899347
H      0.61417276     0.83164049     2.79603513
H     -0.72210063    -0.34081511     2.77053186
      19
Molecule      12669 -1835.25184363   CC1CNC(=O)C1C
C     -0.79809983     1.23455902    -0.05864456
C      0.08146899    -0.01265326    -0.03225994
C      1.24853584     0.02388253    -1.04831458
N      2.19466567    -0.91171247    -0.47069075
C      2.02984854    -1.13797867     0.86998167
O      2.76239025    -1.79754761     1.57554116
C      0.77798481    -0.35996376     1.30896463
C      1.21621328     0.83258489     2.17387186
H     -0.22954609     2.13845800     0.18043601
H     -1.24120403     1.37454134    -1.05072079
H     -1.61942658     1.15524723     0.66068252
H     -0.53854765    -0.87692302    -0.29958151
H      0.93118447    -0.28857876    -2.04875491
H      1.67236961     1.03618422    -1.13539952
H      3.03938136    -1.20984129    -0.93252985
H      0.15592037    -1.02040798     1.91960958
H      1.83740719     1.53840650     1.61151717
H      0.35307093     1.37927370     2.56370477
H      1.80702218     0.46968074     3.01893710
      17
Molecule      12670 -1650.61722253   CC1CNC(=O)C1O
C     -0.07230503     1.54067505     0.03169655
C     -0.02186463     0.01065607     0.00866548
C      0.86712159    -0.52956996    -1.14712751
N      2.19006177    -0.61436335    -0.53647599
C      2.17128904    -0.57116713     0.81904004
O      3.10946838    -0.51735970     1.59041409
C      0.69864294    -0.57047784     1.24414605
O      0.52383718     0.13916806     2.43944250
H      0.93450124     1.97172810     0.04298524
H     -0.59438897     1.92028665    -0.85212232
H     -0.59051171     1.89262891     0.92538536
H     -1.03610349    -0.38691335    -0.08162603
H      0.52465749    -1.51295711    -1.49628968
H      0.87585779     0.14798550    -2.00652770
H      3.05121428    -0.66021511    -1.05709908
H      0.39839214    -1.62606737     1.37163211
H      1.39957530     0.14921375     2.85639470
      18
Molecule      12671 -1721.33879470   CC1CNC(=O)N1C
C      0.14115036     1.59292651    -0.00175685
C     -0.01118659     0.06612217     0.01299297
C      0.70294187    -0.61889021    -1.18091175
N      1.99319147    -0.96183340    -0.60015076
C      1.87166466    -1.12386433     0.77950512
O      2.68320326    -1.64005929     1.51929653
N      0.65825333    -0.57145702     1.13896503
C      0.29442875    -0.37006179     2.51909237
H      1.19679271     1.87356980    -0.06974568
H     -0.38825514     2.01818590    -0.86053965
H     -0.27781896     2.04307610     0.90288842
H     -1.07796383    -0.18896833     0.01857256
H      0.14447763    -1.50627551    -1.51154681
H      0.80721472     0.05997781    -2.03236336
H      2.59546686    -1.62528751    -1.06181225
H      0.98387771    -0.96104984     3.12491054
H      0.37138095     0.68100110     2.82859510
H     -0.73162583    -0.70919684     2.70555353
      19
Molecule      12672 -1818.94852012   CC1COC(=N)C1C
C     -0.51390974     1.42623845    -0.02451612
C      0.08785290     0.02367473    -0.01842247
C      1.16962245    -0.20164239    -1.08476896
O      1.93366909    -1.32650905    -0.62596391
C      1.77246434    -1.48912125     0.72293448
N      2.34870191    -2.37798173     1.40984696
C      0.82168004    -0.43558729     1.26566657
C      1.60762779     0.65608438     2.01095333
H      0.24804819     2.19657581     0.12785933
H     -1.00681390     1.63195694    -0.98072531
H     -1.26592013     1.53710895     0.76294166
H     -0.71338687    -0.70092269    -0.20997347
H      0.77024987    -0.44486161    -2.07263849
H      1.83212639     0.66929871    -1.18304388
H      2.96079427    -2.94629320     0.82144883
H      0.13500486    -0.90986937     1.97062135
H      2.31810640     1.17133860     1.35564795
H      0.93396798     1.40568565     2.43585867
H      2.17645607     0.20003973     2.82474203
      17
Molecule      12673 -1634.57306042   CC1COC(=N)C1O
C      0.64171922     1.47955422    -0.04079762
C     -0.02858793     0.10551676     0.03110186
C      0.38128495    -0.82247579    -1.12700277
O      1.61294326    -1.46219720    -0.70441623
C      1.72671143    -1.36641996     0.64042120
N      2.71767313    -1.69553232     1.35001439
C      0.47639452    -0.73660924     1.22256847
O      0.73340290    -0.03036959     2.40258299
H      1.72846742     1.38785745    -0.14102975
H      0.26903557     2.04505253    -0.90031337
H      0.44165701     2.04807060     0.86924043
H     -1.11538443     0.22137231     0.05942620
H     -0.36472257    -1.60166757    -1.32172416
H      0.59277184    -0.29379347    -2.05900714
H      3.48791470    -2.06930886     0.79630981
H     -0.24925898    -1.54826734     1.40913513
H      1.58751715    -0.36195331     2.72010161
      18
Molecule      12674 -1769.24475010   CC1COC(=O)C1C
C      0.13186740     1.63387114    -0.14922853
C      0.01606312     0.11258515    -0.00083738
C      0.75136439    -0.62815165    -1.13410230
O      2.10721035    -0.79482265    -0.68145599
C      2.16488632    -0.71081687     0.67590468
O      3.18924324    -0.82842412     1.28422151
C      0.75925693    -0.46248052     1.22562960
C      0.76697811     0.32746910     2.53085042
H      1.17867689     1.95459672    -0.19083638
H     -0.35398537     1.96406303    -1.07283708
H     -0.34649428     2.15611337     0.68355307
H     -1.04102719    -0.16896855     0.00984824
H      0.32107114    -1.61863678    -1.32605656
H      0.78365636    -0.07041533    -2.07301783
H      0.35032011    -1.46449971     1.42462898
H      1.16640845     1.33500591     2.38971551
H     -0.24098027     0.41188894     2.94766310
H      1.40490479    -0.17900051     3.25925192
      16
Molecule      12675 -1582.90769580   CC1COC(=O)C1O
C      0.26603520     1.59828807     0.03824644
C     -0.02666477     0.09616547     0.00750210
C      0.68625913    -0.62702240    -1.15399553
O      2.01143649    -0.95597184    -0.66591223
C      2.01545043    -0.92557828     0.68116127
O      2.99497257    -1.06338255     1.36085361
C      0.60320196    -0.65425219     1.19406435
O      0.62124341     0.02989368     2.41450491
H      1.34314457     1.79618918     0.01704410
H     -0.18507605     2.09356002    -0.82678000
H     -0.13416781     2.04697243     0.94915600
H     -1.10521737    -0.07294997    -0.04726000
H      0.18344605    -1.55760648    -1.43934823
H      0.81463924    -0.00525666    -2.04205049
H      0.10698664    -1.63581757     1.30035487
H      1.49198224    -0.14136450     2.80234254
      17
Molecule      12676 -1655.75087749   CC1COC(=O)N1C
C      0.08955896     1.60715691     0.00962007
C     -0.00849620     0.07736151     0.02052952
C      0.77598897    -0.59817077    -1.12875222
O      1.98558089    -1.08169395    -0.53741702
C      1.84551779    -1.12165358     0.82389717
O      2.66738671    -1.59938276     1.55949970
N      0.64812597    -0.54085242     1.15867358
C      0.24658203    -0.36167944     2.53363052
H      1.13654855     1.92720600     0.00009089
H     -0.40432738     2.01001593    -0.88052232
H     -0.39647349     2.04516348     0.88620576
H     -1.06513441    -0.21692613    -0.01213390
H      0.22630294    -1.44456949    -1.55511736
H      1.03480901     0.09905021    -1.92901209
H      0.93369286    -0.94147883     3.15195948
H      0.29489020     0.68866547     2.84719393
H     -0.77608926    -0.72396120     2.69140450
      19
Molecule      12677 -1810.11506932   CC1N(C)CCC1=O
C      0.38080406     1.69714609    -0.00056017
C      0.01151722     0.20861391    -0.07975658
N      0.52312201    -0.44172979    -1.29568204
C     -0.42764549    -1.36850019    -1.89988675
C      1.79575020    -1.08866519    -0.91238065
C      1.62277506    -1.56962223     0.53860124
C      0.62798989    -0.55804906     1.11117506
O      0.37452964    -0.36680314     2.27192587
H      1.46377669     1.83937705    -0.07291368
H     -0.08636350     2.24452069    -0.82291179
H      0.04345802     2.11570875     0.95170877
H     -1.07835209     0.11287482    -0.02603484
H     -1.33388738    -0.82596845    -2.18535585
H      0.00541761    -1.79173414    -2.81139537
H     -0.73164013    -2.20863528    -1.24731457
H      2.03486872    -1.89048391    -1.61387064
H      2.60678039    -0.35257745    -0.97075526
H      1.15928884    -2.56290853     0.58279526
H      2.53637606    -1.60827512     1.13568650
      17
Molecule      12678 -1629.28943070   CC1NCC(=O)C1O
C      0.64839548     1.41128793    -0.20881390
C     -0.08637776     0.10416089     0.08219941
N      0.04725197    -0.86371014    -1.03947846
C      1.29295757    -1.61875989    -0.83151015
C      1.66603870    -1.40469154     0.63304797
O      2.70131583    -1.66074945     1.19591461
C      0.50961185    -0.65611681     1.29053196
O      0.92996948     0.10459533     2.38477506
H      1.71460624     1.24124281    -0.39613535
H      0.22313619     1.89024698    -1.09397047
H      0.56981368     2.08741963     0.64553679
H     -1.14909512     0.31276480     0.22896569
H     -0.74107587    -1.49981832    -1.02402215
H      1.18015805    -2.68240523    -1.06333106
H      2.11007177    -1.24284565    -1.46056963
H     -0.22863817    -1.42186258     1.59820096
H      1.80516967    -0.23800181     2.62452422
      18
Molecule      12679 -1751.60169387   CC1OCC(=O)C1C
C      0.51841258     1.35487349    -0.45082265
C     -0.08224799     0.08789671     0.15751249
O     -0.16422165    -0.96684701    -0.82252226
C      1.04862335    -1.69388934    -0.82161062
C      1.68119793    -1.46409261     0.55134341
O      2.72598125    -1.91256692     0.94394712
C      0.73211053    -0.53471788     1.31046120
C      1.43551250     0.37615165     2.31065131
H      1.56679352     1.21424813    -0.73673343
H     -0.04425642     1.62969321    -1.34677635
H      0.47197864     2.18948546     0.25514930
H     -1.11471512     0.28762226     0.45873737
H      0.84152502    -2.75576091    -0.99304322
H      1.74685633    -1.35700146    -1.60376865
H      0.05188131    -1.21136794     1.84965002
H      2.09857232     1.08623037     1.80923708
H      0.71694777     0.94292321     2.90989579
H      2.04978372    -0.22756975     2.98387225
      16
Molecule      12680 -1564.66913309   CC1OCC(=O)C1O
C      0.54561591     1.36111635    -0.23954064
C     -0.13256206     0.06050174     0.17415736
O     -0.09025615    -0.94769344    -0.85975647
C      1.14014345    -1.64909455    -0.78742325
C      1.64632988    -1.42363947     0.62854042
O      2.72114570    -1.69043012     1.10270841
C      0.55672194    -0.64477267     1.35860504
O      1.07574309     0.17872249     2.36129835
H      1.61252890     1.21658260    -0.44120585
H      0.07388804     1.75577613    -1.14297053
H      0.45935905     2.09868297     0.56210885
H     -1.19408119     0.23460901     0.36500651
H      0.97095502    -2.71102496    -0.99856062
H      1.88558595    -1.27637752    -1.50562433
H     -0.15133748    -1.38664802     1.76926613
H      1.95677434    -0.17060400     2.56454002
      15
Molecule      12681 -1464.13019347   NC1C(O)COC1=O
N      0.07135523     1.35696169     0.36385755
C     -0.04390418     0.00658902    -0.15882933
C     -1.46310490    -0.58383432    -0.02441820
O     -2.41598530     0.43741229    -0.16513837
C     -1.51324190    -1.51272346    -1.24321352
O     -0.65757936    -0.91150764    -2.24074378
C      0.14613243     0.01154583    -1.67961749
O      0.88595595     0.72203959    -2.30001060
H      0.49675475     1.37167532     1.28281573
H      0.65474709     1.90160554    -0.26653034
H      0.69417903    -0.69870288     0.25321115
H     -1.60779618    -1.14677207     0.90885702
H     -1.95766648     1.24596000     0.12684642
H     -1.13714260    -2.51615858    -1.01593925
H     -2.51867586    -1.57856935    -1.66068301
      16
Molecule      12682 -1568.10851249   OC1CCC(=O)C1O
O      0.19318019     1.34253552     0.26037420
C      0.05944427    -0.03722564     0.03292882
C     -1.39923056    -0.54112373    -0.09651978
C     -1.25452733    -1.93073233    -0.73780963
C     -0.05343808    -1.78392959    -1.66675783
O      0.21685965    -2.46037227    -2.62677980
C      0.73724540    -0.52118488    -1.26079258
O      0.49968694     0.47524107    -2.25380112
H      0.11935750     1.76789453    -0.60344722
H      0.53522216    -0.54392256     0.88202063
H     -1.91692698    -0.54985744     0.86440585
H     -1.94430809     0.13110245    -0.76778592
H     -0.99748074    -2.68840355     0.01607559
H     -2.13041213    -2.29903561    -1.27604783
H      1.80996549    -0.72345388    -1.15261634
H      0.72095041     0.09158089    -3.11027855
      15
Molecule      12683 -1466.79961875   OC1CNC(=O)C1O
O     -0.02062981     1.42978737     0.21669829
C      0.06065362     0.03092211     0.06977661
C      0.59664380    -0.57818886     1.38578999
N     -0.61353892    -0.79987485     2.17349874
C     -1.75901940    -0.67024721     1.46190820
O     -2.90586898    -0.61018762     1.85988303
C     -1.35810460    -0.56122488    -0.01470413
O     -2.25550338     0.27247984    -0.70546309
H     -0.82822461     1.69090944    -0.25056431
H      0.69393782    -0.24459227    -0.78359282
H      1.13853945    -1.51477388     1.20454356
H      1.26941809     0.12985901     1.87608349
H     -0.62391837    -0.83056852     3.18054744
H     -1.33067975    -1.56920957    -0.45665541
H     -3.05781136     0.28629418    -0.15808276
      15
Molecule      12684 -1450.44107441   OC1COC(=N)C1O
O     -0.30193800     1.25088170     0.95821714
C      0.01830709     0.13643585     0.15962668
C      0.81545570    -0.87443833     0.98908805
O     -0.16544182    -1.68566849     1.68453814
C     -1.38162799    -1.50262781     1.12748238
N     -2.49852019    -1.89499067     1.56410321
C     -1.25617540    -0.67488269    -0.13732303
O     -2.38167232     0.13930393    -0.34566756
H     -1.19794895     1.50724167     0.69323023
H      0.56100901     0.43140382    -0.74825051
H      1.43372278    -1.52692009     0.36335192
H      1.43628570    -0.38243436     1.73917249
H     -2.42124186    -2.39505121     2.44894583
H     -1.08631649    -1.34342502    -0.99549858
H     -3.08659992    -0.25921075     0.19023299
      14
Molecule      12685 -1398.22036390   OC1COC(=O)C1O
O     -0.05214557     1.46215631     0.53581810
C      0.12624478     0.13711766     0.09513511
C      0.72008358    -0.69787300     1.23779218
O     -0.40264740    -1.12600918     2.04821577
C     -1.54861557    -0.95979243     1.36589852
O     -2.64814886    -1.08921162     1.82812911
C     -1.23760674    -0.54484377    -0.07177535
O     -2.22574223     0.31313261    -0.58033636
H     -0.87213843     1.76929515     0.12263445
H      0.75100394     0.08839880    -0.80635066
H      1.24957941    -1.58358518     0.87246260
H      1.37941622    -0.10345257     1.87108037
H     -1.13845827    -1.45450748    -0.68506373
H     -3.01518038     0.16053975    -0.03869640
      20
Molecule      12686 -1929.62738524   CC1=C(C)C(O)CC1
C      0.05802902     1.49217577    -0.05885711
C     -0.03984472    -0.00195391    -0.07826573
C     -1.12357445    -0.76579980     0.12424894
C     -2.53366907    -0.35115971     0.41167621
C     -0.81001323    -2.23741313    -0.06493653
O     -1.45626978    -2.76428866    -1.23068978
C      0.73588585    -2.28713626    -0.11932342
C      1.19384243    -0.83244872    -0.37085984
H      0.76125801     1.82823609     0.71413433
H      0.44663989     1.87081228    -1.01325429
H     -0.90300565     1.97618255     0.12965521
H     -2.67685065     0.73128829     0.37057288
H     -3.21673487    -0.81778615    -0.30715674
H     -2.84808978    -0.69302335     1.40665999
H     -1.20636333    -2.85800513     0.74680549
H     -1.23575228    -2.17836348    -1.96383921
H      1.12659887    -2.64217754     0.83905853
H      1.06837203    -2.99234774    -0.88520253
H      1.53991846    -0.66541348    -1.40123280
H      2.03638457    -0.54720599     0.27150573
      22
Molecule      12687 -2115.11541923   CC1CCC(C)=C1C
C     -0.10968722     1.56946223    -0.00901450
C      0.04517507     0.04415906     0.02368339
C      0.85102213    -0.51549828    -1.17331264
C      1.61381105    -1.73513022    -0.61756575
C      1.65099156    -1.47967279     0.87599954
C      2.52902083    -2.31771017     1.75280282
C      0.79640551    -0.50892302     1.22902717
C      0.48477964    -0.01360829     2.60850224
H      0.86826366     2.06309632     0.03162385
H     -0.60651612     1.88824190    -0.93173069
H     -0.70804976     1.93797040     0.83050130
H     -0.96926533    -0.38888061     0.02341964
H      0.22094951    -0.75382033    -2.03495369
H      1.56964520     0.24523336    -1.49999696
H      1.08853253    -2.67928667    -0.82832668
H      2.61479282    -1.84435578    -1.05356995
H      2.28273466    -3.38313776     1.65029324
H      3.58357678    -2.21755644     1.46389920
H      2.44694136    -2.05692648     2.81068929
H      1.04385460    -0.54680788     3.38099401
H      0.71004950     1.05485793     2.71349655
H     -0.58464234    -0.12638084     2.83303635
      20
Molecule      12688 -1927.26983217   CC1OCC(C)=C1C
C      0.13583956     1.57898742    -0.07252630
C      0.00807738     0.06095939     0.06432932
O      0.60805025    -0.57050784    -1.06953718
C      1.54170245    -1.55120523    -0.64333206
C      1.58790106    -1.45416514     0.85960377
C      2.50829269    -2.32158164     1.65616370
C      0.70746407    -0.53647120     1.26662583
C      0.35957664    -0.10724913     2.65632480
H      1.18783423     1.87960700    -0.04739754
H     -0.29455935     1.90271080    -1.02426503
H     -0.39744764     2.09202480     0.73463072
H     -1.06765707    -0.19377134     0.08639223
H      1.22426388    -2.55499575    -0.97635895
H      2.52201282    -1.35923424    -1.10959573
H      2.30877265    -3.38485954     1.47030211
H      3.55523987    -2.14787957     1.37618551
H      2.41654115    -2.14647798     2.73070499
H      0.90845183    -0.67472968     3.41169237
H      0.57658307     0.95619303     2.81489600
H     -0.71262914    -0.23925391     2.85149576
      20
Molecule      12689 -1942.46685649   CC1CCC(C)C1=O
C     -0.05370272     1.59392310     0.00414018
C      0.00454452     0.05740360    -0.02163870
C      0.74327198    -0.52993527    -1.24359710
C      2.18889988    -0.77583794    -0.75664057
C      2.02202889    -1.25141250     0.69589423
C      3.23407883    -1.14486178     1.61577230
C      0.80814785    -0.45268808     1.18834119
O      0.54010158    -0.22805010     2.34227331
H      0.94149649     2.03412705    -0.12271825
H     -0.69133721     1.96920665    -0.80184031
H     -0.45506675     1.93956912     0.96032206
H     -1.01859129    -0.32456003     0.06397548
H      0.28910975    -1.48319633    -1.53679422
H      0.70001440     0.12816352    -2.11590088
H      2.72940498    -1.49067101    -1.38262428
H      2.76082080     0.16089305    -0.77052139
H      1.67858585    -2.29914349     0.67381893
H      3.63833798    -0.12688464     1.61050021
H      2.95003467    -1.38309668     2.64420452
H      4.03131868    -1.82641772     1.30482086
      18
Molecule      12690 -1755.98735755   CC1CCC(O)C1=O
C     -0.08858197     1.57187504     0.04375407
C      0.04807323     0.04277824    -0.00001992
C      0.81708037    -0.50712083    -1.23287644
C      2.23406390    -0.86038253    -0.71797196
C      1.95867121    -1.40934381     0.68717983
O      3.05276282    -1.46515409     1.55581119
C      0.87350753    -0.45880055     1.18582932
O      0.79440175    -0.10405583     2.33792721
H      0.88361574     2.05900435    -0.08618835
H     -0.75097973     1.92139541    -0.75321076
H     -0.49663552     1.88918161     1.00665275
H     -0.95471748    -0.39496644     0.07237500
H      0.32747365    -1.40849734    -1.61602022
H      0.84383993     0.21449299    -2.05307004
H      2.76045744    -1.56821572    -1.36133581
H      2.85630135     0.03753641    -0.62667152
H      1.48573536    -2.40574151     0.58232284
H      2.73756265    -1.09241900     2.39368969
      19
Molecule      12691 -1835.95214420   CC1CCN(C)C1=O
C     -0.13104573     1.56088053     0.00099733
C      0.09416253     0.05186867    -0.01375134
C      0.88913322    -0.51219940    -1.20363112
C      1.59930442    -1.75314934    -0.62615309
N      1.72633454    -1.43501613     0.78488307
C      2.50523422    -2.23596945     1.69763882
C      0.88525818    -0.43884894     1.20654773
O      0.77795484    -0.03687406     2.34844062
H      0.81600526     2.09898616    -0.11447968
H     -0.79870700     1.87117167    -0.80848070
H     -0.57113066     1.86076812     0.95544641
H     -0.88113185    -0.45285049     0.04748982
H      0.26906633    -0.75491421    -2.06918853
H      1.63688981     0.22133117    -1.52419823
H      1.00822257    -2.67100255    -0.77293228
H      2.58340029    -1.92448917    -1.07763600
H      3.56389506    -2.24295112     1.41154869
H      2.40105906    -1.79784711     2.69190680
H      2.15052544    -3.27520851     1.72371893
      18
Molecule      12692 -1752.77137152   CC1COC(C)C1=O
C     -0.27318628     1.57402962     0.07316487
C      0.12429819     0.10578890    -0.02888833
C      1.13042557    -0.28428532    -1.11727441
O      1.74132109    -1.49494241    -0.66492781
C      1.87837442    -1.44154073     0.75108857
C      3.28687162    -1.04545911     1.20156715
C      0.82786958    -0.42764800     1.22178149
O      0.62680134    -0.09571888     2.36098612
H      0.61185203     2.21720239     0.11885173
H     -0.87544628     1.88581586    -0.78491622
H     -0.85279814     1.74082552     0.98491125
H     -0.77335404    -0.51845010    -0.15041175
H      0.67784588    -0.49008294    -2.08990233
H      1.88091899     0.51227028    -1.24990213
H      1.63060912    -2.43302693     1.15017933
H      3.57094438    -0.06817766     0.79886265
H      3.32099133    -0.98992550     2.29321655
H      4.01369039    -1.78455394     0.85588960
      17
Molecule      12693 -1629.15388865   CC1NCC(O)C1=O
C     -0.06189716     1.57766087     0.02478045
C      0.07112190     0.04974769     0.00738171
N      0.82320225    -0.44581380    -1.16537471
C      2.17385655    -0.82840452    -0.70180372
C      1.96614148    -1.37982475     0.71798821
O      3.08093429    -1.38386079     1.56022472
C      0.86605039    -0.44724634     1.21977722
O      0.76069675    -0.10352988     2.37147970
H      0.92008401     2.05328402    -0.05506512
H     -0.66960811     1.91015391    -0.81987253
H     -0.52721982     1.90392579     0.95889946
H     -0.93254540    -0.39169612     0.03413229
H      0.36110717    -1.26083851    -1.55080709
H      2.62616203    -1.54281311    -1.39139716
H      2.82520262     0.05292806    -0.65420252
H      1.52141320    -2.39027652     0.63282181
H      2.77332282    -1.02876058     2.40845871
      16
Molecule      12694 -1564.55492636   CC1OCC(O)C1=O
C     -0.04347164     1.57465313     0.01261189
C      0.07197882     0.04939444     0.02385319
O      0.77792961    -0.46504035    -1.10676550
C      2.11962169    -0.78451534    -0.72151681
C      1.97413658    -1.35654811     0.69253128
O      3.12148596    -1.31793139     1.48913441
C      0.86440611    -0.45488788     1.22622599
O      0.75027846    -0.13754076     2.38329038
H      0.94444660     2.04343105    -0.01947889
H     -0.61031303     1.89956697    -0.86287559
H     -0.55461718     1.91207201     0.91860452
H     -0.93084927    -0.39691661     0.02377001
H      2.51191628    -1.49022607    -1.45513134
H      2.76905245     0.10335114    -0.69619207
H      1.56238312    -2.37886963     0.61571205
H      2.83187459    -1.01176144     2.36169593
      17
Molecule      12695 -1649.37977386   CN1CCC(O)C1=O
C     -0.02000927     1.40700227    -0.06028582
N      0.00245080    -0.03643041    -0.08184898
C     -1.20296089    -0.85589694    -0.03626030
C     -0.69867458    -2.25910738    -0.44101732
C      0.76374272    -2.24694100     0.01057612
O      1.61421443    -3.04993849    -0.76464079
C      1.14680333    -0.76879924    -0.10410233
O      2.29034909    -0.36273817    -0.21177778
H      1.01139730     1.75586941    -0.13780538
H     -0.60000365     1.80298929    -0.90248701
H     -0.46082497     1.78615170     0.87028727
H     -1.64473476    -0.85151173     0.97099419
H     -1.95833139    -0.46478567    -0.72678265
H     -1.29305047    -3.06100518    -0.00042243
H     -0.71681817    -2.36938349    -1.52927403
H      0.83268489    -2.51891191     1.07944225
H      2.45013933    -2.56188670    -0.81179873
      18
Molecule      12696 -1718.63485640   CN1CCN(C)C1=O
C     -0.05402563     1.39504707     0.00278516
N     -0.01485547    -0.03339972    -0.19692624
C     -1.17347939    -0.86999042     0.05175015
C     -0.59187795    -2.28516313    -0.12874586
N      0.81001688    -2.07713380     0.18034193
C      1.78886217    -3.12225632     0.00299174
C      1.15853446    -0.74484023     0.00960552
O      2.28324413    -0.28598320     0.03623641
H      0.96517502     1.77204230    -0.09761711
H     -0.69253488     1.87460050    -0.74720762
H     -0.43455542     1.66102349     1.00096247
H     -1.56007814    -0.72523010     1.07376783
H     -1.98733929    -0.65992519    -0.64937966
H     -1.05429177    -3.01589712     0.54228393
H     -0.72529376    -2.64208814    -1.16302740
H      1.74359114    -3.56209982    -1.00517045
H      2.77590078    -2.68076515     0.15069904
H      1.63802289    -3.92371751     0.73447174
      16
Molecule      12697 -1567.82362319   OC1CCC(O)C1=O
O      0.06753083     1.40401951     0.10115640
C     -0.00389278    -0.00628470     0.02304266
C     -1.46783534    -0.48780793    -0.07212950
C     -1.69848183    -0.85737133    -1.55929609
C     -0.33867185    -1.43921507    -1.99523608
O     -0.11116857    -1.52403042    -3.37093339
C      0.60746091    -0.47383586    -1.30423640
O      1.59179477    -0.00023075    -1.82172563
H      0.91925583     1.65926511    -0.27795850
H      0.52625351    -0.47402514     0.86770658
H     -1.61119390    -1.36691618     0.56370928
H     -2.14496245     0.29165245     0.28111504
H     -2.52338782    -1.55656087    -1.70751272
H     -1.90031826     0.03777037    -2.15740920
H     -0.21705102    -2.42971454    -1.51783952
H      0.71643073    -1.04784430    -3.53601568
      20
Molecule      12698 -1865.89438602   CC1C(O)CCC1O
C      0.41327484     1.66172315     0.03534252
C      0.07886119     0.16604121     0.00387154
C      0.68708741    -0.56437457    -1.20734616
O      0.51155358     0.19436736    -2.39108685
C      2.16694209    -0.81084341    -0.81697581
C      2.18303458    -0.84889012     0.73353063
C      0.71205584    -0.61988027     1.16657118
O      0.56321656     0.08350376     2.38760602
H      1.49282710     1.84297344     0.02919507
H     -0.01053888     2.15906882    -0.83946761
H      0.00670422     2.11778730     0.94031069
H     -1.01000666     0.05146947     0.01260546
H      0.17827161    -1.53696382    -1.31154870
H      0.89203800    -0.30167961    -3.12222063
H      2.56032210    -1.72611170    -1.26974191
H      2.76690131     0.02133035    -1.19702866
H      2.58319230    -1.78603095     1.13239343
H      2.79302368    -0.03747797     1.14145185
H      0.20419674    -1.59597515     1.23684173
H      0.95834167    -0.44613325     3.08671165
      24
Molecule      12699 -2238.67391620   CC1CCC(C)C1C
C     -0.83661080     1.21389143    -0.00317177
C      0.08790897    -0.00250805    -0.00008616
C      1.14294984    -0.00175562    -1.13546978
C      2.32318909    -0.86646856    -0.61669753
C      1.91027075    -1.33767761     0.80093033
C      3.08643333    -1.66036170     1.72119693
C      0.91918351    -0.24777493     1.28615242
C      1.60452301     1.01363281     1.82953233
H     -0.27398004     2.14988651     0.07709719
H     -1.41447728     1.25974256    -0.93279578
H     -1.55081250     1.17953640     0.82726266
H     -0.53888526    -0.89557221    -0.13178376
H      0.72212998    -0.38110233    -2.07147820
H      1.47441836     1.02249485    -1.34045223
H      2.54319143    -1.71531992    -1.27103336
H      3.24316623    -0.27339436    -0.56300213
H      1.31858704    -2.25646575     0.68466551
H      3.75063301    -0.79878108     1.84610062
H      2.74681711    -1.96915071     2.71628286
H      3.68784406    -2.47852887     1.30993016
H      0.27617515    -0.64928469     2.07978281
H      2.26828798     1.47633201     1.09065621
H      0.86754513     1.76600601     2.12554696
H      2.20640185     0.78508596     2.71402910
      22
Molecule      12700 -2055.18387237   CC1CCC(C)C1O
C     -0.76593043     1.28617698     0.01142438
C      0.07683667     0.01194531     0.00525446
C      1.08075586    -0.08712733    -1.17272456
C      2.28466195    -0.91321004    -0.64199612
C      1.92051721    -1.31098538     0.81027891
C      3.11851874    -1.54162200     1.72856018
C      0.95969989    -0.19730737     1.25360665
O      1.74428964     0.95453292     1.55614241
H     -0.13011319     2.17753990     0.06073373
H     -1.36222708     1.36777118    -0.90310160
H     -1.46122146     1.31111248     0.85902709
H     -0.60323559    -0.84983614    -0.03791212
H      0.61506598    -0.54032190    -2.05275033
H      1.40631770     0.91447344    -1.47042699
H      2.49587303    -1.79307405    -1.25670093
H      3.19293974    -0.30306984    -0.63873969
H      1.32103428    -2.23083648     0.77622014
H      3.70331745    -0.62456550     1.83502000
H      2.80145520    -1.85643318     2.72884922
H      3.77235591    -2.32258461     1.32587667
H      0.36533100    -0.49251842     2.13219497
H      1.14845022     1.65684204     1.83202683
      22
Molecule      12701 -2052.93864349   CC1CCC(O)C1C
C      0.62137530     1.65884058    -0.08009667
C      0.15510831     0.19943425     0.02096797
C      0.60443097    -0.65330400    -1.18906682
C      1.97226971    -1.27765842    -0.79417188
C      2.14643753    -1.03448104     0.72842244
O      3.07707085     0.01321355     1.00720234
C      0.75213303    -0.59159805     1.21473339
C      0.73089418     0.09184435     2.58086787
H      1.71029287     1.72657579    -0.13770492
H      0.19449221     2.13147811    -0.97142069
H      0.29856378     2.24247649     0.78786536
H     -0.93896799     0.19937998     0.09533225
H     -0.12552239    -1.44945973    -1.37001022
H      0.66417503    -0.06624968    -2.11019288
H      2.00451357    -2.34516414    -1.03223678
H      2.80389976    -0.80865350    -1.32962224
H      2.46819445    -1.94843752     1.24908908
H      3.93666999    -0.26100908     0.67384104
H      0.16379509    -1.51797306     1.28785884
H      1.36517899     0.98008425     2.59325623
H     -0.28819783     0.38925299     2.85063775
H      1.09617751    -0.58504486     3.36071719
      20
Molecule      12702 -1869.23838398   CC1CCC(O)C1O
C     -0.09321990     1.58779434     0.20942446
C      0.19388692     0.10128442     0.00547488
C      1.18256820    -0.20028151    -1.14584532
C      1.86423875    -1.51605274    -0.72897294
C      2.08417866    -1.33995494     0.77358433
O      3.23553809    -0.53510200     1.06514339
C      0.79480831    -0.61790281     1.27222184
O      1.06935037     0.23063886     2.36302055
H      0.82048538     2.13731450     0.45671404
H     -0.51918666     2.02745027    -0.69890258
H     -0.79539857     1.74745979     1.03161357
H     -0.75240688    -0.40062950    -0.23101506
H      0.69466300    -0.26389516    -2.12228985
H      1.92304790     0.60908919    -1.22977287
H      1.18412472    -2.35955557    -0.89733942
H      2.79570956    -1.73370962    -1.25999734
H      2.25823279    -2.27951190     1.30346204
H      3.33273543     0.12145978     0.36663146
H      0.07888612    -1.37101501     1.62284807
H      2.02605686     0.38154104     2.33304178
      22
Molecule      12703 -2051.97165140   CC1COC(C)C1C
C     -0.71711133     1.30354711    -0.03101666
C      0.11742540     0.02494687     0.00008959
C      1.23053628    -0.02672674    -1.06863853
O      2.29491105    -0.80553291    -0.52875495
C      1.90368822    -1.32282013     0.74715228
C      3.15703661    -1.61102992     1.55670288
C      0.90157105    -0.28803970     1.30058152
C      1.56989751     0.93407316     1.94069705
H     -0.09701437     2.19524464     0.10349998
H     -1.23464911     1.40451507    -0.99120837
H     -1.48027888     1.30138095     0.75439991
H     -0.55609546    -0.82378076    -0.17472729
H      0.87523640    -0.47205850    -2.00775938
H      1.61267837     0.97734519    -1.30160120
H      1.35938840    -2.27293726     0.59994683
H      3.75133239    -0.70579774     1.70364581
H      2.89591458    -2.02477331     2.53623688
H      3.77879326    -2.34205794     1.03230061
H      0.24158597    -0.75963927     2.03766151
H      2.27124957     1.41827058     1.25335795
H      0.82654966     1.67790753     2.24142199
H      2.12790791     0.65176810     2.83816527
      20
Molecule      12704 -1867.50959540   CC1COC(C)C1O
C     -0.60680936     1.40508147     0.01889125
C      0.16208786     0.08736818    -0.00327653
C      1.25335922    -0.01036738    -1.08054004
O      2.16930445    -1.01071076    -0.63951409
C      1.91830392    -1.33728507     0.73076851
C      3.24426196    -1.48383653     1.46225840
C      0.97342145    -0.23898770     1.26007408
O      1.65353849     0.94294464     1.65801023
H      0.06510628     2.24192094     0.22114730
H     -1.10158129     1.58130169    -0.94206331
H     -1.38008295     1.39827360     0.79369416
H     -0.54002129    -0.74312203    -0.15023252
H      0.85580055    -0.29750479    -2.06071594
H      1.77598988     0.95083172    -1.18872228
H      1.37559371    -2.29694812     0.77651249
H      3.79787559    -0.54116083     1.44365054
H      3.08706531    -1.79374369     2.50203064
H      3.85848542    -2.24446526     0.97366131
H      0.34107298    -0.61800275     2.07606576
H      2.19903501     0.73600069     2.42242791
      20
Molecule      12705 -1866.06757864   CC1OCC(O)C1C
C      0.72563630     1.43335486    -0.36007507
C      0.08922320     0.11221873     0.06563389
O      0.15005946    -0.81285576    -1.03475453
C      0.94629493    -1.93829415    -0.69877801
C      1.74877925    -1.56083969     0.54926785
O      2.93358942    -0.83159859     0.24929061
C      0.76137562    -0.62027077     1.25645376
C      1.35832701     0.25608499     2.35512167
H      1.79052976     1.29929503    -0.56107337
H      0.23766032     1.79153310    -1.27108254
H      0.60288701     2.19813980     0.41376001
H     -0.97215048     0.28552559     0.29007205
H      0.31225784    -2.81566377    -0.49097178
H      1.59321564    -2.18707079    -1.55023023
H      1.98580543    -2.44366143     1.16074100
H      3.49002547    -1.37963507    -0.31232554
H     -0.00256273    -1.26938487     1.70313508
H      2.17992761     0.86544671     1.97551175
H      0.59908091     0.92148194     2.77902872
H      1.74846002    -0.36183403     3.17034170
      18
Molecule      12706 -1683.17053125   CC1OCC(O)C1O
C      0.41801109     1.55158979    -0.07043077
C      0.18157864     0.05621189    -0.00386159
O      0.85402292    -0.58315269    -1.10737663
C      1.06430423    -1.92972851    -0.70359942
C      1.62872810    -1.77515915     0.70208213
O      2.97716432    -1.30926919     0.65671072
C      0.71572294    -0.65713585     1.28925520
O      1.41186294     0.17375245     2.18405276
H      1.48018513     1.78393967     0.03823995
H      0.06555165     1.94642038    -1.02713763
H     -0.11665426     2.05436520     0.73927937
H     -0.89485391    -0.15711874    -0.09992787
H      0.12143873    -2.50140805    -0.69365311
H      1.76139924    -2.40113255    -1.40068369
H      1.63293586    -2.68926899     1.29846430
H      3.02871254    -0.70836634    -0.09927574
H     -0.12510869    -1.10110710     1.83373682
H      2.35090811     0.02131893     1.99768131
      18
Molecule      12707 -1684.64643352   OC1CCC(O)C1O
O      0.27090418     1.29198956    -0.33617922
C      0.07821238    -0.07244041    -0.01830285
C      0.70172159    -0.50698743     1.34544037
C     -0.48096072    -0.87594410     2.25860549
C     -1.53141795    -1.41648561     1.26918085
O     -2.83643938    -1.56053171     1.77333089
C     -1.43568080    -0.42848666     0.09269117
O     -2.18736930     0.73002715     0.49103570
H     -0.33762115     1.77920734     0.23428256
H      0.53368540    -0.63053245    -0.84137613
H      1.35167979    -1.37570699     1.19447922
H      1.32721829     0.29649790     1.74126988
H     -0.22962119    -1.59992328     3.03696856
H     -0.88941444     0.01377251     2.75174747
H     -1.21862392    -2.40775683     0.91708845
H     -3.21348451    -0.67116166     1.77009608
H     -1.85005484    -0.83571227    -0.83476429
H     -2.48928518     1.17733916    -0.30425210
      18
Molecule      12708 -1785.30648247   CC12CCC1CC2=O
C     -0.22172862     1.51790560     0.03152538
C      0.03528964     0.02747189     0.02056666
C     -1.18850731    -0.93876357     0.19391471
C     -0.45335447    -1.69058934     1.34073122
C      0.80608985    -0.81718395     1.12332090
C      1.78423871    -1.35465044     0.04208708
C      1.02319357    -0.52795530    -1.01310635
O      1.17864405    -0.33380821    -2.18514105
H      0.71179529     2.08804237     0.08600947
H     -0.74000470     1.81955095    -0.88536299
H     -0.84629441     1.80607917     0.88395440
H     -2.08808336    -0.40907274     0.51730846
H     -1.44509281    -1.52936788    -0.68916319
H     -0.92190967    -1.53501351     2.31533703
H     -0.31018006    -2.76608779     1.20264012
H      1.26597609    -0.35534891     1.99691517
H      2.81373111    -0.99764021     0.15436683
H      1.81522696    -2.43677256    -0.11833561
      17
Molecule      12709 -1680.72575436   CC12CCC1NC2=O
C     -0.02949550     1.58705624    -0.00141562
C      0.02298559     0.08009141     0.05462243
C     -1.29495690    -0.73648816     0.27263811
C     -0.61301605    -1.56331164     1.40244103
C      0.71461084    -0.79205254     1.16779111
N      1.57254771    -1.33803750     0.11500489
C      0.95673674    -0.66691464    -0.92584555
O      1.09824155    -0.70973737    -2.11892567
H      0.97251418     2.02521540     0.05145333
H     -0.48353524     1.91150563    -0.94412254
H     -0.62711607     1.99784980     0.81936843
H     -2.11354868    -0.11000763     0.63510444
H     -1.64762248    -1.28953415    -0.60047422
H     -1.04450408    -1.37677916     2.38889225
H     -0.55021241    -2.64332257     1.25042486
H      1.24831140    -0.37893159     2.02513870
H      2.08959199    -2.20725592     0.08726679
      17
Molecule      12710 -1666.45054145   CC12CCC1OC2=N
C     -0.09260745     1.51590422     0.02557223
C      0.02865607     0.01108235     0.01013691
C     -1.25288775    -0.87062093     0.20914774
C     -0.50840414    -1.72638601     1.28052591
C      0.76638441    -0.89674324     1.04450177
O      1.58656532    -1.45200682    -0.03272090
C      0.98628237    -0.63089821    -0.97123130
N      1.20819300    -0.49579828    -2.19806336
H      0.88966399     1.99606665     0.07326052
H     -0.58522323     1.86092705    -0.88946385
H     -0.68607113     1.85672246     0.88027591
H     -2.08594315    -0.29587442     0.62012491
H     -1.59878566    -1.39332830    -0.68424675
H     -0.91656527    -1.60787367     2.28724804
H     -0.39140841    -2.79093012     1.06946756
H      1.38448283    -0.55605467     1.87533406
H      1.95406229    -1.11794744    -2.51451300
      16
Molecule      12711 -1617.35420060   CC12CCC1OC2=O
C     -0.10257142     1.53298461     0.06330017
C      0.02479532     0.02889110     0.03201174
C     -1.25090141    -0.86886515     0.20611910
C     -0.50317941    -1.73399931     1.26696617
C      0.76642302    -0.89257330     1.04441423
O      1.58835459    -1.42786823    -0.04271659
C      0.99001763    -0.60319526    -0.97074658
O      1.24002359    -0.51532533    -2.13009786
H      0.87607991     2.01858972     0.12990427
H     -0.58823495     1.88782213    -0.85182374
H     -0.70744395     1.85974061     0.91520201
H     -2.08995237    -0.30619969     0.62111560
H     -1.59028449    -1.37972339    -0.69681890
H     -0.91434461    -1.62735871     2.27345816
H     -0.38085654    -2.79535876     1.04445995
H      1.38637965    -0.56143287     1.87656292
      17
Molecule      12712 -1656.81136850   CC12CCN1CC2=O
C     -0.15566920     1.49339258     0.03866432
C     -0.00456871    -0.00876688    -0.03006170
C     -1.24513934    -0.90882829     0.21523201
C     -0.38094761    -1.68207254     1.24330780
N      0.78049264    -0.74853309     1.05849525
C      1.76371212    -1.26387575     0.05771703
C      0.98654375    -0.56376047    -1.07295425
O      1.10748042    -0.45576856    -2.25690401
H      0.81914509     1.99025540     0.06196557
H     -0.69976269     1.85261113    -0.84159521
H     -0.71109175     1.78568604     0.93517442
H     -2.08306223    -0.36107999     0.65261216
H     -1.60991163    -1.47033789    -0.64728187
H     -0.75550042    -1.66746718     2.27011700
H     -0.15525325    -2.72037528     0.97595345
H      2.76923113    -0.85504913     0.20928585
H      1.84184945    -2.35468590    -0.01516647
      16
Molecule      12713 -1596.06029427   CC12COC1CC2=O
C     -0.19003913     1.54401463    -0.07011708
C      0.02244979     0.05075115     0.01439932
C     -1.17553848    -0.87545088     0.35473464
O     -0.41279799    -1.60600585     1.33762607
C      0.74682162    -0.77849070     1.13439446
C      1.72932750    -1.38950313     0.10673878
C      0.97185538    -0.62131739    -0.99762728
O      1.10714017    -0.51319506    -2.18151318
H      0.76189325     2.08411057    -0.08726938
H     -0.72633849     1.79686498    -0.99108501
H     -0.77649054     1.91044791     0.77858672
H     -2.01164394    -0.33551693     0.81763741
H     -1.56104115    -1.51506487    -0.44761984
H      1.14679311    -0.36468189     2.06210333
H      2.75783360    -1.02301416     0.20365323
H      1.74065109    -2.47983306     0.04070453
      16
Molecule      12714 -1538.06649666   CC12NCC1OC2=N
C     -0.13674152     1.47278996     0.03872753
C      0.05100659    -0.01985204     0.01240802
N     -1.16067984    -0.88979200     0.14416928
C     -0.53737897    -1.65597315     1.26263460
C      0.79775393    -0.93353339     1.02672709
O      1.58024857    -1.50306521    -0.06470197
C      1.00548404    -0.64744021    -0.99592778
N      1.24683639    -0.48181259    -2.21238284
H      0.82545326     1.99189994     0.01272799
H     -0.70724997     1.78795971    -0.84135423
H     -0.67977157     1.78796684     0.93600168
H     -1.98095041    -0.36484667     0.42499372
H     -0.95619515    -1.43195622     2.25123264
H     -0.52584023    -2.73984324     1.11391195
H      1.43147754    -0.62652661     1.85750120
H      1.97521856    -1.11717206    -2.54347896
      15
Molecule      12715 -1488.76056764   CC12NCC1OC2=O
C     -0.14392710     1.49445979     0.08148790
C      0.05007427     0.00365571     0.03786638
N     -1.15000784    -0.88239298     0.13148402
C     -0.52854236    -1.66715479     1.23871095
C      0.80038014    -0.92297088     1.03147627
O      1.59925298    -1.46220985    -0.06359685
C      1.01825379    -0.61657399    -0.99221691
O      1.27864797    -0.51858168    -2.14536207
H      0.81564088     2.01970879     0.07775907
H     -0.70581597     1.82065233    -0.80026367
H     -0.70019932     1.79409188     0.97583660
H     -1.98383596    -0.37796070     0.40969592
H     -0.95958669    -1.46590052     2.22630547
H     -0.50436227    -2.74692390     1.06680566
H      1.42487762    -0.62615499     1.87166822
      16
Molecule      12716 -1596.12179020   CC12OCC1CC2=O
C     -0.31654022     1.45204462     0.00275432
C      0.06445284     0.00012496     0.01159883
O     -1.07140395    -0.90625751     0.08970837
C     -0.50029573    -1.61414022     1.21704038
C      0.81424117    -0.83229573     1.11697246
C      1.79803002    -1.39507995     0.05590418
C      1.06471229    -0.57255536    -1.02778483
O      1.22101546    -0.41159290    -2.20137578
H      0.57392528     2.08881799     0.00962244
H     -0.88535748     1.67556389    -0.90559069
H     -0.93619517     1.69880963     0.86977075
H     -1.07957496    -1.42690940     2.12956045
H     -0.44296197    -2.69540067     1.04401625
H      1.23884276    -0.39614387     2.01863721
H      2.82957770    -1.04938554     0.18000288
H      1.81327854    -2.47960347    -0.08609727
      16
Molecule      12717 -1538.75487455   CC12OCC1NC2=N
C     -0.25373521     1.47375664    -0.02597351
C      0.08597514     0.01406792     0.00802966
O     -1.07058500    -0.86056937     0.10990052
C     -0.47658539    -1.62646857     1.17959957
C      0.82911494    -0.81446138     1.11028397
N      1.78340091    -1.22253525     0.07748475
C      1.10677989    -0.58357564    -0.97211058
N      1.22118718    -0.50373067    -2.22641327
H      0.65547189     2.08163393    -0.00472576
H     -0.78740771     1.69709005    -0.95518668
H     -0.89207592     1.74789898     0.81830227
H     -1.03738016    -1.50050742     2.11431355
H     -0.39476567    -2.69421189     0.94376823
H      1.26650115    -0.41886814     2.02675479
H      2.25092970    -2.11840621     0.02362372
H      1.97731562    -1.09156740    -2.58287712
      15
Molecule      12718 -1490.30486844   CC12OCC1NC2=O
C     -0.09180300     1.55578979     0.02875120
C      0.06228731     0.06594052     0.07693342
O     -1.18601050    -0.66089758     0.23286386
C     -0.65139702    -1.47029788     1.30371367
C      0.74371113    -0.83312558     1.15877004
N      1.57486727    -1.38587433     0.09327834
C      0.97548591    -0.68422533    -0.94327606
O      1.10921562    -0.71729384    -2.13411369
H      0.88643358     2.04534872     0.00367736
H     -0.63257360     1.83346190    -0.88175149
H     -0.65551425     1.92086081     0.89162121
H     -1.15045312    -1.24285614     2.25341655
H     -0.71818833    -2.54433160     1.09817707
H      1.27412310    -0.47568936     2.04036381
H      2.07097883    -2.26644277     0.05685888
      15
Molecule      12719 -1475.59290894   CC12OCC1OC2=N
C     -0.18256495     1.46604970    -0.00310072
C      0.05355570    -0.01436896     0.00769313
O     -1.15723382    -0.80823327     0.13776527
C     -0.57057272    -1.64007027     1.16909702
C      0.77258772    -0.92255301     1.03924930
O      1.59850540    -1.48312122    -0.02134761
C      1.01716365    -0.66201510    -0.98144555
N      1.24919263    -0.53737069    -2.20406649
H      0.76582013     2.01055513    -0.01636706
H     -0.73998010     1.73517857    -0.90565086
H     -0.76445837     1.77202432     0.87016587
H     -1.07595644    -1.49189098     2.13090742
H     -0.56032246    -2.70300933     0.90820406
H      1.35871417    -0.62305108     1.90549817
H      1.97760691    -1.17949252    -2.52174202
      14
Molecule      12720 -1425.72535895   CC12OCC1OC2=O
C     -0.19183974     1.48370645     0.03650887
C      0.04964182     0.00464432     0.03262524
O     -1.15089734    -0.80390398     0.13000826
C     -0.56315091    -1.64996138     1.15240327
C      0.77309290    -0.91446913     1.04519225
O      1.61228625    -1.44978169    -0.01802482
C      1.03166548    -0.63630387    -0.97717878
O      1.29236477    -0.57566824    -2.13222806
H      0.75447224     2.03267861     0.03936637
H     -0.74416810     1.76249523    -0.86642037
H     -0.78189387     1.77710674     0.90857841
H     -1.07788090    -1.51931978     2.11095566
H     -0.54280910    -2.70730524     0.87251172
H      1.35185628    -0.62231386     1.91767929
      16
Molecule      12721 -1544.48717354   NC12CCC1OC2=N
N     -0.04248763     1.41910423    -0.21660950
C     -0.02756877     0.00160673    -0.02053736
C      0.40632842    -0.85916901    -1.24909683
C     -0.87467254    -1.73928853    -1.10798898
C     -1.27564832    -0.93822115     0.14021021
O     -0.67586729    -1.50007127     1.35199612
C      0.39411292    -0.62538494     1.29886191
N      1.32590126    -0.41818634     2.11290088
H     -0.09332224     1.90666596     0.67304751
H      0.81983966     1.71732153    -0.66206355
H      0.40794827    -0.25877196    -2.16143533
H      1.36968433    -1.36198951    -1.14993041
H     -1.57142893    -1.61381965    -1.93977991
H     -0.72404586    -2.80490629    -0.92650786
H     -2.30191386    -0.61744139     0.31386319
H      1.25522533    -1.02810626     2.92948036
      15
Molecule      12722 -1495.03252478   NC12CCC1OC2=O
N     -0.07736825     1.43832073    -0.26867988
C     -0.04690208     0.02820733    -0.03975551
C      0.41099308    -0.85916813    -1.24174211
C     -0.86152870    -1.74884542    -1.08894933
C     -1.27730702    -0.92408751     0.13915602
O     -0.67779189    -1.45411350     1.36446772
C      0.38696580    -0.57977737     1.30509951
O      1.24967905    -0.42872452     2.11013311
H     -0.18771477     1.95648251     0.59754027
H      0.79142757     1.74776840    -0.69264754
H      0.41338209    -0.27873955    -2.16673053
H      1.37967868    -1.34803125    -1.12507569
H     -1.55341148    -1.64592530    -1.92745327
H     -0.70220241    -2.80882022    -0.88463764
H     -2.30591200    -0.60942048     0.30478046
      16
Molecule      12723 -1599.56995473   OC12CCC1CC2=O
O      0.41125675     1.26918735    -0.45299579
C      0.13135892    -0.03433449    -0.08998401
C      0.45195587    -1.08580370    -1.19038578
C     -0.99467982    -1.65454083    -1.12967046
C     -1.30741798    -0.76980410     0.09205754
C     -0.80833638    -1.36212584     1.44224770
C      0.40258716    -0.41926416     1.35322924
O      1.07818570     0.13337529     2.18033856
H      0.60891728     1.76056140     0.35533672
H      0.69045512    -0.57725620    -2.12613809
H      1.26381169    -1.77862370    -0.95626365
H     -1.57964277    -1.38631660    -2.01231377
H     -1.09179363    -2.73136499    -0.96694980
H     -2.24508515    -0.21828266     0.13814070
H     -1.43019806    -1.16107000     2.31794438
H     -0.57125311    -2.42956787     1.41831539
      15
Molecule      12724 -1493.80197871   OC12CCC1NC2=O
O      0.14235054     1.44211445    -0.14176453
C     -0.01001282     0.07231803    -0.04088099
C      0.40964978    -0.72120290    -1.30625113
C     -0.91115956    -1.54734244    -1.26111209
C     -1.35751555    -0.77469580     0.00736404
N     -0.85883140    -1.33268923     1.26605433
C      0.34359981    -0.65185575     1.28198397
O      1.27183993    -0.64537357     2.04634341
H      0.15104805     1.82285356     0.74331171
H      0.45196452    -0.04530903    -2.16302112
H      1.35518972    -1.26288599    -1.23882254
H     -1.55656903    -1.37154432    -2.12440968
H     -0.80229196    -2.62504434    -1.12050057
H     -2.35645350    -0.34154856     0.05696413
H     -1.08531749    -2.20994751     1.71495978
      15
Molecule      12725 -1480.08336670   OC12CCC1OC2=N
O      0.30400712     1.45494589    -0.01979112
C      0.06970574     0.09480280    -0.06303147
C      0.42196740    -0.60576923    -1.40497654
C     -0.93998024    -1.36882392    -1.38851810
C     -1.29866523    -0.69883192    -0.05332095
O     -0.79761072    -1.48234606     1.08362582
C      0.35290160    -0.72954302     1.17197559
N      1.25318520    -0.68345924     2.04450846
H      0.49639701     1.69832170     0.89354960
H      0.47792969     0.13979733    -2.20060926
H      1.33807584    -1.19890351    -1.40880914
H     -1.60377671    -1.08397286    -2.20774302
H     -0.89011618    -2.45749255    -1.33258687
H     -2.28954381    -0.29532317     0.14930420
H      1.08654660    -1.34959810     2.80060020
      14
Molecule      12726 -1429.84997869   OC12CCC1OC2=O
O      0.34533179     1.47003218    -0.13472586
C      0.08587739     0.11545782    -0.11379435
C      0.42711648    -0.63341369    -1.43201709
C     -0.94876532    -1.36914139    -1.39248072
C     -1.28496619    -0.66264805    -0.06997177
O     -0.78441520    -1.42599113     1.07759999
C      0.38325065    -0.70278858     1.14787557
O      1.22526535    -0.74961382     1.98658026
H      0.33943220     1.81089242     0.76697643
H      0.49857351     0.08827697    -2.24803186
H      1.33223045    -1.24272709    -1.41741846
H     -1.60973601    -1.08501099    -2.21381824
H     -0.92129534    -2.45713979    -1.31590386
H     -2.26665612    -0.24011038     0.13523158
      15
Molecule      12727 -1472.56956832   OC12CNC1CC2=O
O      0.43820874     1.29376379    -0.32312930
C      0.11008576    -0.02531391    -0.06875823
C      0.32019352    -0.98193571    -1.27016133
N     -1.00049147    -1.64541999    -1.06687948
C     -1.32434952    -0.74662972     0.06530208
C     -0.88491577    -1.37617559     1.41496839
C      0.41168503    -0.55235341     1.33072973
O      1.20227633    -0.15808088     2.14492660
H      0.75693227     1.67991475     0.50344495
H      0.38245145    -0.38031323    -2.18224763
H      1.17812279    -1.66052409    -1.23137941
H     -1.61445775    -1.49838891    -1.85981583
H     -2.27835656    -0.22100298     0.04169250
H     -1.48030964    -1.09617905     2.28895161
H     -0.77086832    -2.46171858     1.38195484
      14
Molecule      12728 -1409.33355660   OC12COC1CC2=O
O      0.45208624     1.31752549    -0.30828295
C      0.10752115     0.00468602    -0.06772916
C      0.24989244    -0.94605555    -1.27637647
O     -1.05832297    -1.52093275    -1.08307724
C     -1.32238936    -0.70524317     0.06415876
C     -0.87589797    -1.39159924     1.38014130
C      0.43056096    -0.57803817     1.30609693
O      1.24443215    -0.23193513     2.11740072
H      0.79345145     1.68853445     0.51589274
H      0.30425632    -0.37092040    -2.20760164
H      1.05515830    -1.68844532    -1.25125298
H     -2.28751427    -0.19849899     0.03772821
H     -1.45841986    -1.13433211     2.26988228
H     -0.78176731    -2.47726785     1.30838476
      20
Molecule      12729 -1898.50228807   CC12CCC1CC2O
C      0.09686309     1.58346156    -0.04124807
C      0.04535964     0.07306833     0.02269159
C     -1.34328810    -0.57495256     0.32948915
C     -0.76702759    -1.21728299     1.62615493
C      0.65419794    -0.80315507     1.19058006
C      1.28796858    -1.74106358     0.12261142
C      0.88041653    -0.73290590    -0.99406552
O      0.15234084    -1.19834580    -2.10981736
H      1.12930682     1.94955206    -0.08310115
H     -0.42488132     1.95245282    -0.93291920
H     -0.38300456     2.03721017     0.83334780
H     -2.14854683     0.14607887     0.48968357
H     -1.66355693    -1.28367578    -0.43607233
H     -1.09547463    -0.69236635     2.52788399
H     -0.93854080    -2.28828617     1.77319326
H      1.33501579    -0.39977211     1.94200136
H      2.36136981    -1.92115319     0.21981830
H      0.77802364    -2.70542574     0.03304511
H      1.75018597    -0.14037973    -1.31786276
H      0.74114084    -1.72843947    -2.65601446
      18
Molecule      12730 -1710.28584292   CC12COC1CC2O
C     -0.16673411     1.50912858    -0.07055326
C      0.00811704     0.01240608     0.01789979
C     -1.18469498    -0.88923445     0.34165961
O     -0.37289174    -1.71961307     1.21001350
C      0.73117836    -0.77922968     1.15384997
C      1.82503773    -1.25971497     0.19258204
C      1.00861961    -0.66885359    -1.00096752
O      0.48100732    -1.57760254    -1.93517736
H      0.80003115     2.02386962    -0.10259493
H     -0.71231801     1.78184259    -0.98206045
H     -0.72653269     1.90189734     0.78512967
H     -1.98100968    -0.38233846     0.90422474
H     -1.63365853    -1.45214398    -0.48488910
H      0.99362128    -0.38229055     2.13882035
H      2.78575527    -0.75696784     0.33968952
H      1.98862682    -2.34082391     0.17439698
H      1.55787811     0.07296484    -1.58717365
H      0.17351425    -2.35208062    -1.45106240
      18
Molecule      12731 -1715.65042137   CC12OCC1CC2O
C     -0.36833794     1.36139167    -0.04914049
C      0.10136239    -0.06518296     0.00925534
O     -0.99883345    -1.02087055     0.08515019
C     -0.44378000    -1.63049623     1.28236652
C      0.83861574    -0.79765637     1.17785517
C      1.86242944    -1.37406074     0.16402235
C      1.15147236    -0.60764416    -1.00598279
O      0.61762612    -1.34284712    -2.06806854
H      0.48408615     2.04839544    -0.04197008
H     -0.93322395     1.53040310    -0.97283825
H     -1.01852614     1.60115531     0.79767794
H     -1.07120071    -1.40831899     2.15437977
H     -0.33802221    -2.71738364     1.18297066
H      1.21015730    -0.30380566     2.07438221
H      2.89258306    -1.05318964     0.33503424
H      1.84873331    -2.46268498     0.06004584
H      1.78255554     0.18008146    -1.43021633
H     -0.19916560    -1.73080232    -1.71880258
      22
Molecule      12732 -2083.87423280   CC1CC2CCC12C
C      0.10921945     1.59783821    -0.05541455
C      0.07070350     0.07948555     0.04595878
C      0.94620720    -0.77770699    -0.91801510
C      1.37374953    -1.68980060     0.26815546
C      2.76305231    -1.36761850     0.85716480
C      2.13859733    -0.19153299     1.66537437
C      0.70150816    -0.66426787     1.26095711
C     -0.21195202    -1.06236670     2.40055392
H      1.13330124     1.98454343    -0.01922186
H     -0.33203488     1.93517274    -1.00017107
H     -0.45400596     2.06903035     0.75837501
H     -0.97267217    -0.25079552    -0.03500889
H      0.40414884    -1.27066489    -1.72866179
H      1.78426897    -0.22766542    -1.36048077
H      1.06796307    -2.73603111     0.20352451
H      3.13839171    -2.16259216     1.50792715
H      3.55000176    -1.11549922     0.13927470
H      2.33126550    -0.22060077     2.74109250
H      2.41070595     0.80439501     1.30727050
H     -0.53776177    -0.18308644     2.97133364
H     -1.11113623    -1.57068094     2.03347440
H      0.29119774    -1.73826204     3.10196088
      20
Molecule      12733 -1898.63845763   CC1CC2CCC12O
C      0.16833368     1.61984540    -0.08483470
C      0.05909402     0.10900104     0.05624690
C      0.87186431    -0.82063304    -0.89916131
C      1.27402762    -1.72676238     0.30332792
C      2.69168622    -1.46034971     0.85724702
C      2.14068351    -0.24884060     1.67211739
C      0.68399015    -0.64255234     1.26362540
O     -0.16764512    -1.02698871     2.30954065
H      1.21133569     1.95471484    -0.07996796
H     -0.27790977     1.95838025    -1.02651370
H     -0.35266345     2.13868392     0.72871564
H     -0.99516065    -0.18939113     0.02853379
H      0.28786265    -1.30472441    -1.68464242
H      1.72917624    -0.32662818    -1.36851095
H      0.90057304    -2.75060019     0.28610653
H      3.05484829    -2.26373341     1.50299342
H      3.46362973    -1.23947113     0.11442446
H      2.30326692    -0.32377552     2.74987546
H      2.47756537     0.73582725     1.33799247
H     -0.32178472    -0.25836389     2.87049204
      20
Molecule      12734 -1899.78742746   CC1CC2COC12C
C      0.26323074     1.57326093     0.02410256
C      0.06690836     0.06538624     0.03827798
C      0.91223464    -0.81020707    -0.94458840
C      1.41256148    -1.68248401     0.23896277
C      2.68469423    -1.14712437     0.90412189
O      1.93429763    -0.18289201     1.67848279
C      0.66436196    -0.73632409     1.23256688
C     -0.21539903    -1.13652109     2.38822745
H      1.30920725     1.82342728     0.22087743
H     -0.02015677     1.99488829    -0.94637935
H     -0.34672992     2.06362383     0.79093410
H     -0.99737767    -0.17699441    -0.06363897
H      0.32000108    -1.34890675    -1.68758674
H      1.70898207    -0.27236847    -1.46840232
H      1.26581559    -2.76080793     0.18538865
H      3.19997766    -1.86398800     1.55765640
H      3.42299610    -0.67097858     0.24624842
H     -0.50673200    -0.25079218     2.96483600
H     -1.12808822    -1.62699472     2.03448523
H      0.30989000    -1.81892992     3.06337963
      20
Molecule      12735 -1896.04684352   CC1CC2OCC12C
C     -0.56493066     1.38384206    -0.00784381
C      0.04649445    -0.00986773    -0.05730827
C      1.35177733    -0.22056427    -0.89483760
C      2.04699271    -0.81355976     0.34934950
O      2.77071648     0.18025917     1.10360051
C      1.64648326     0.39751969     1.98606145
C      0.76201501    -0.59961023     1.20825176
C      0.03651406    -1.66730987     1.99581392
H      0.17957702     2.14771448     0.23863095
H     -0.99248648     1.65003634    -0.98073958
H     -1.36929657     1.44502940     0.73431885
H     -0.72352167    -0.72012781    -0.37809905
H      1.23997807    -0.91221841    -1.73413285
H      1.83676390     0.69285463    -1.24892387
H      2.59930482    -1.75370832     0.25791443
H      1.87708757     0.07551786     3.01102541
H      1.33166487     1.44749442     2.01307542
H     -0.81752055    -1.24339208     2.53905538
H     -0.35165785    -2.45315649     1.33850971
H      0.69513717    -2.14061713     2.73232243
      18
Molecule      12736 -1711.01877398   CC1CC2OCC12O
C     -0.58682779     1.37655713    -0.00545506
C      0.04384766    -0.00764205    -0.03232293
C      1.34093691    -0.24289323    -0.87837617
C      2.03921758    -0.85506478     0.35642111
O      2.79664313     0.12709656     1.09701914
C      1.69390099     0.41064503     1.98343448
C      0.76539322    -0.55938129     1.22476386
O     -0.01416471    -1.45458692     1.95073543
H      0.14982467     2.15435733     0.22238588
H     -1.02540815     1.61938838    -0.97922329
H     -1.38494005     1.43453303     0.74258506
H     -0.71333204    -0.75032217    -0.30240542
H      1.20823212    -0.92607489    -1.72060811
H      1.84084698     0.66382147    -1.22754103
H      2.55773185    -1.81309085     0.26783626
H      1.90768592     0.08233899     3.01289440
H      1.42779871     1.47405197     2.00600376
H      0.50013467    -1.77994545     2.69800308
      20
Molecule      12737 -1899.37389872   CC1OC2CCC12C
C     -0.64803071     1.37525281     0.06868871
C      0.04187306     0.03044108    -0.03147073
O      1.18844906     0.04274100    -0.92304177
C      2.01483272    -0.63712155     0.04325577
C      2.90375958     0.33426493     0.84614262
C      1.76182686     0.48667988     1.89924074
C      0.89349747    -0.55457079     1.12567830
C      0.32601912    -1.71929859     1.90460906
H      0.04160295     2.16291202     0.38246618
H     -1.05617401     1.65671532    -0.90735650
H     -1.47898052     1.32857302     0.78143727
H     -0.68434436    -0.72131914    -0.38015656
H      2.44716069    -1.56168058    -0.35215115
H      3.80729899    -0.13007744     1.25113850
H      3.18318187     1.23238271     0.29128031
H      2.04153440     0.13586491     2.89588186
H      1.33304208     1.48549811     2.00591331
H     -0.47059213    -1.38712826     2.58229623
H     -0.09900651    -2.47870257     1.23899638
H      1.09450401    -2.20273758     2.51775908
      18
Molecule      12738 -1713.93920305   CC1OC2CCC12O
C     -0.59679271     1.41248471    -0.00516244
C      0.03021117     0.03542126    -0.03510176
O      1.18154760    -0.05666976    -0.91857909
C      1.99266597    -0.68351252     0.09233275
C      2.85513418     0.34167347     0.86572013
C      1.72535868     0.49131206     1.93450519
C      0.84567245    -0.51808832     1.15183031
O      0.15923501    -1.51183986     1.84461674
H      0.12844210     2.18162035     0.27517822
H     -0.98920968     1.66574133    -0.99502085
H     -1.42970765     1.43478337     0.70577105
H     -0.71981365    -0.71551205    -0.32082852
H      2.43784819    -1.62504309    -0.23948701
H      3.78552702    -0.06676084     1.26866856
H      3.08108368     1.23482312     0.28078482
H      2.01791638     0.09078714     2.91120214
H      1.30950608     1.48866928     2.09665537
H      0.69602854    -1.79840142     2.59061661
      18
Molecule      12739 -1713.69949443   CC1OC2COC12C
C     -0.50503120     1.40769481     0.00267128
C      0.09287202     0.02541876    -0.12743897
O      1.29085200    -0.01501438    -0.96208912
C      2.05771584    -0.66366215     0.06361772
C      2.76406534     0.32771619     0.99439493
O      1.58126431     0.43513652     1.82989002
C      0.88200680    -0.57736872     1.06469277
C      0.27365251    -1.65000234     1.92465983
H     -0.73340220     1.81150956    -0.98833935
H     -1.43748759     1.36656903     0.57622510
H      0.18924465     2.07861742     0.51282843
H     -0.64714335    -0.68580029    -0.52299244
H      2.57510131    -1.56133575    -0.28058528
H      3.60994667    -0.08247907     1.56107119
H      3.04597574     1.27855528     0.53070397
H     -0.50448885    -1.22014426     2.56577796
H     -0.18304596    -2.43152732     1.30990769
H      1.02741767    -2.10583674     2.57278047
      19
Molecule      12740 -1766.81566094   CN1CC2OCC12C
C     -0.11031090     1.55902852    -0.00366853
N      0.03402520     0.12684087     0.10772328
C     -1.18461816    -0.68389367     0.31725267
C     -0.43138658    -1.54156703     1.34878473
O      0.40485176    -2.56287863     0.77844499
C      1.57004285    -1.69967550     0.79568114
C      0.72140092    -0.50151006     1.27617093
C      1.22192030     0.37599024     2.39748917
H      0.87274577     2.03874292    -0.04701077
H     -0.62972402     1.79371514    -0.93948798
H     -0.68503126     2.02668298     0.81876579
H     -2.00733102    -0.11766412     0.78571841
H     -1.56091663    -1.19829363    -0.57351318
H     -0.95626380    -1.87442688     2.24733835
H      2.31600115    -2.06106879     1.51718269
H      2.02284606    -1.58567024    -0.19431695
H      2.05481419     1.00603203     2.06405622
H      0.43702058     1.03462740     2.78125400
H      1.58365578    -0.23834435     3.22768821
      18
Molecule      12741 -1713.12281323   OC1CC2CCC12O
O      0.54999901     0.85602601    -0.87208348
C      0.10298793    -0.21234081    -0.07453559
C      0.17880463    -0.13699445     1.48013157
C     -1.24722086    -0.75844603     1.57638010
C     -2.36239926     0.28100385     1.82629426
C     -2.35866336     0.64504482     0.30945771
C     -1.40126978    -0.55661777     0.02740139
O     -1.90256968    -1.58439820    -0.77864246
H      0.16886191     1.66932971    -0.52483280
H      0.62757708    -1.09990397    -0.44268306
H      0.99100913    -0.70492540     1.93735783
H      0.22527360     0.88999356     1.85962846
H     -1.32042056    -1.73852277     2.04578125
H     -3.30564830    -0.17647713     2.13450087
H     -2.12267580     1.08507386     2.52806514
H     -3.32401701     0.53131267    -0.18730812
H     -1.96288205     1.63530683     0.05943334
H     -1.86853211    -1.28699386    -1.69546879
      16
Molecule      12742 -1523.53400486   OC1CC2OCC12O
O      0.34498375     1.17417721    -0.56036909
C      0.05549541    -0.09394078    -0.02983554
C      0.16191067    -0.33381406     1.51260620
C     -1.30052824    -0.82426083     1.52654833
O     -2.21575990     0.26650822     1.77958023
C     -2.47099417     0.46279180     0.36781005
C     -1.42402676    -0.60018614    -0.00903448
O     -1.78239445    -1.61447688    -0.89428333
H     -0.02501950     1.84065508     0.02820318
H      0.66844507    -0.80453660    -0.59307903
H      0.90989088    -1.08039615     1.78990891
H      0.31502283     0.56678520     2.11302820
H     -1.56860794    -1.74264169     2.05164375
H     -3.48870634     0.16130735     0.09155335
H     -2.29721151     1.49740870     0.04493795
H     -1.51432709    -1.35129042    -1.78201042
      18
Molecule      12743 -1800.52295958   CC12CC1CC2C#C
C     -0.04955047     1.52878517    -0.00248235
C      0.04039679     0.03137756     0.03312587
C     -0.83107817    -0.83833359     0.89413099
C      0.66396059    -0.92312173     1.05599083
C      1.25338814    -1.79477417    -0.05398014
C      0.63191598    -0.81603784    -1.12326983
C     -0.28161661    -1.35412166    -2.11442910
C     -1.05089902    -1.81132273    -2.91884955
H      0.90079391     1.98231819    -0.30797335
H     -0.81882242     1.86088417    -0.71014854
H     -0.31076131     1.93093582     0.98186606
H     -1.35495491    -0.31162315     1.68592050
H     -1.38893022    -1.66748181     0.46500685
H      1.15295172    -0.68597599     1.99357008
H      2.34443727    -1.79143027    -0.09268840
H      0.89842086    -2.82844866    -0.09479169
H      1.43255193    -0.26097371    -1.62296016
H     -1.72564458    -2.21005340    -3.63506915
      17
Molecule      12744 -1718.99002676   CC12CC1CC2C#N
C     -0.04340252     1.53361001     0.00267549
C      0.04126235     0.03581017     0.02737908
C     -0.84113694    -0.84310249     0.86932381
C      0.65027773    -0.93418094     1.04711441
C      1.24960797    -1.79639196    -0.06569062
C      0.64756958    -0.80028129    -1.12566500
C     -0.27115484    -1.33248289    -2.12372787
N     -1.01426298    -1.76424273    -2.89781032
H      0.91126652     1.98687532    -0.28825616
H     -0.80566014     1.87450724    -0.70791514
H     -0.31296303     1.92467130     0.98874866
H     -1.37225397    -0.32023709     1.65834901
H     -1.39896896    -1.66683785     0.42942907
H      1.13277297    -0.70791068     1.99012977
H      2.34025509    -1.79416808    -0.09649735
H      0.89276909    -2.82821097    -0.12328832
H      1.44389090    -0.25210521    -1.63612392
      16
Molecule      12745 -1587.20864570   CC12CC1NC2C#N
C     -0.08069294     1.54738089    -0.01967674
C      0.03022097     0.05318899     0.03991735
C     -0.83363465    -0.83694085     0.90704061
C      0.65484047    -0.92418185     1.02705529
N      1.14159261    -1.81910875    -0.05141034
C      0.68345848    -0.80653729    -1.06443429
C     -0.17579718    -1.33559793    -2.12698236
N     -0.86864029    -1.72705905    -2.96513542
H      0.86427775     2.01255567    -0.32281750
H     -0.85246279     1.85841908    -0.73375615
H     -0.35538972     1.95433294     0.95835255
H     -1.34099699    -0.30475326     1.70561590
H     -1.38353117    -1.67444079     0.48669283
H      1.21518727    -0.76619887     1.94054002
H      2.15498206    -1.87386187    -0.06326109
H      1.51895985    -0.26924556    -1.52596462
      16
Molecule      12746 -1606.35333209   CC12CC1OC2C#C
C     -0.04128047     1.55314180     0.00308322
C      0.02031794     0.05637487     0.04520069
C     -0.85977608    -0.82910269     0.90658032
C      0.63058108    -0.93846849     1.00383374
O      1.14152427    -1.77351812    -0.04088437
C      0.66220084    -0.82472612    -1.04388832
C     -0.17962158    -1.41079483    -2.07231741
C     -0.88285029    -1.87738910    -2.92843113
H      0.91569961     1.98635662    -0.30905087
H     -0.81092334     1.89787060    -0.69753863
H     -0.28778029     1.96148575     0.98806984
H     -1.34606404    -0.30396362     1.72377026
H     -1.43000040    -1.64626414     0.47420772
H      1.22817655    -0.83080431     1.90154356
H      1.52588894    -0.32300520    -1.49946443
H     -1.50161004    -2.29453536    -3.68429352
      15
Molecule      12747 -1522.65360908   CC12CC1OC2C#N
C     -0.03691757     1.55963867     0.00931627
C      0.02323008     0.06250760     0.03405189
C     -0.87063634    -0.83897603     0.86593937
C      0.61438757    -0.94926292     0.99225779
O      1.14554717    -1.76725650    -0.06322983
C      0.69193738    -0.80478333    -1.04558933
C     -0.15633197    -1.38679014    -2.08933431
N     -0.83916535    -1.82297343    -2.91327353
H      0.92554531     1.99640553    -0.27885870
H     -0.79478698     1.91332745    -0.69897102
H     -0.30101818     1.95233134     0.99571945
H     -1.37239781    -0.32282777     1.67901859
H     -1.43466568    -1.65088511     0.41544953
H      1.20150854    -0.85814193     1.89788312
H      1.55044345    -0.30613387    -1.51135864
      16
Molecule      12748 -1592.43956464   CC12CN1CC2C#N
C      0.04451522     1.53444467     0.06771299
C     -0.04014584     0.04118614    -0.01178302
C     -0.88344032    -0.80356178     0.85593238
N      0.58393557    -0.90104749     1.00732365
C      1.03038542    -1.78469770    -0.11830796
C      0.49870761    -0.78602564    -1.19603706
C     -0.45440883    -1.25226309    -2.19185363
N     -1.22472152    -1.63931080    -2.96281593
H      1.03882242     1.89338984    -0.21873978
H     -0.69034940     1.99826701    -0.60012354
H     -0.15887935     1.87471042     1.08665308
H     -1.36346160    -0.31667076     1.69888123
H     -1.43211298    -1.64948245     0.44660789
H      2.11663837    -1.87954604    -0.12954264
H      0.57443883    -2.77843378    -0.11385566
H      1.32319233    -0.27552817    -1.69946279
      17
Molecule      12749 -1674.66150285   CC12NC1CC2C#C
C     -0.08471095     1.51796215    -0.00459795
C      0.10350889     0.03457383     0.03760468
N     -0.76412047    -0.85265221     0.84331475
C      0.70913521    -0.88637149     1.03950688
C      1.24303133    -1.82562424    -0.04261609
C      0.64478177    -0.83946932    -1.12489357
C     -0.29218642    -1.34208881    -2.10940260
C     -1.06351418    -1.75125406    -2.93629826
H      0.79192705     2.01653905    -0.43209151
H     -0.95345473     1.78474324    -0.61762234
H     -0.24496634     1.92286588     1.00074674
H     -1.15396907    -0.27820065     1.59118965
H      1.14367899    -0.67148747     2.00847894
H      2.33177541    -1.88086537    -0.09613004
H      0.81408921    -2.82895646    -0.03373196
H      1.46395225    -0.31167321    -1.62471292
H     -1.75284491    -2.11757693    -3.65578996
      16
Molecule      12750 -1593.15178789   CC12NC1CC2C#N
C     -0.06956571     1.52844822     0.00645940
C      0.10800132     0.04359791     0.02979195
N     -0.77972692    -0.85792315     0.79324576
C      0.68536033    -0.90263618     1.02664573
C      1.24110882    -1.82338561    -0.06106982
C      0.66635117    -0.81668478    -1.13270387
C     -0.27985971    -1.31092651    -2.12165517
N     -1.02440348    -1.69265962    -2.91941159
H      0.81948492     2.02839876    -0.39211412
H     -0.92373053     1.81136463    -0.61922737
H     -0.24858090     1.91430897     1.01560278
H     -1.19496973    -0.30251397     1.54111433
H      1.09966908    -0.70916390     2.00832492
H      2.33020465    -1.87275892    -0.09915038
H      0.81566984    -2.82779141    -0.07924921
H      1.48021843    -0.29765866    -1.64599142
      16
Molecule      12751 -1614.11625174   CC12OC1CC2C#C
C     -0.11745975     1.50632643     0.00786021
C      0.13689668     0.03590553     0.02904455
O     -0.71582160    -0.79825392     0.81513005
C      0.70089276    -0.89520551     1.02257550
C      1.23956007    -1.84233705    -0.05318081
C      0.67123910    -0.84406672    -1.14026686
C     -0.28868036    -1.32649581    -2.11130295
C     -1.08961620    -1.72178239    -2.91641237
H      0.75038503     2.04815695    -0.38146398
H     -0.97539453     1.73624294    -0.63360822
H     -0.33709854     1.86794529     1.01576852
H      1.06679748    -0.72105484     2.02812513
H      2.32862234    -1.91335632    -0.08769627
H      0.79768399    -2.83992244    -0.04891698
H      1.50048406    -0.33563632    -1.64360668
H     -1.80117292    -2.07423063    -3.62121657
      15
Molecule      12752 -1531.98216485   CC12OC1CC2C#N
C     -0.10640670     1.51525167     0.01511063
C      0.13675824     0.04329378     0.02225603
O     -0.73533896    -0.80230611     0.76893196
C      0.67444304    -0.91209955     1.00865648
C      1.23258767    -1.84259827    -0.07234640
C      0.69128255    -0.82297145    -1.14833189
C     -0.27247453    -1.29534106    -2.12881609
N     -1.04028395    -1.66500650    -2.90999656
H      0.77188852     2.05581747    -0.35114704
H     -0.95278053     1.76054965    -0.63561166
H     -0.33962814     1.86220439     1.02482345
H      1.01900796    -0.76023625     2.02470453
H      2.32153318    -1.91273139    -0.09105652
H      0.79066138    -2.83964818    -0.09482424
H      1.51683006    -0.32162135    -1.66056486
      15
Molecule      12753 -1464.32660394   NC12CC1NC2C#N
N      0.23233042     1.44702548    -0.14009125
C      0.01763547     0.05273863    -0.04471019
C     -0.27558630    -0.84947993    -1.21298582
C     -1.17024369    -0.92354368    -0.01031812
N     -0.50926299    -1.79209914     0.98837827
C      0.60960437    -0.79236445     1.10742098
C      1.95485411    -1.34267216     0.93558592
N      3.02122125    -1.76014513     0.77896265
H      0.19248133     1.79034387    -1.09000178
H     -0.38927083     1.99574311     0.44178922
H     -0.69923919    -0.32765969    -2.06643514
H      0.37217401    -1.68697248    -1.45885689
H     -2.24327621    -0.77866944    -0.03436203
H     -1.03175682    -1.82027750     1.85829347
H      0.57201028    -0.23166857     2.04712248
      14
Molecule      12754 -1399.52119103   NC12CC1OC2C#N
N      0.14626771     1.47232364    -0.05953591
C      0.00076809     0.06972975    -0.02107626
C     -0.25278922    -0.82084159    -1.21471186
C     -1.13599916    -0.95008306    -0.01016315
O     -0.50195601    -1.75616226     0.98983946
C      0.58446542    -0.80325078     1.10800185
C      1.90733294    -1.39614665     0.90800871
N      2.95620068    -1.84746833     0.72921981
H      0.14337674     1.84912930    -0.99675855
H     -0.52401080     1.97124708     0.51220063
H     -0.70454520    -0.29961760    -2.05437763
H      0.43195586    -1.62131660    -1.48162296
H     -2.21601770    -0.87503658     0.00971457
H      0.54767885    -0.30116486     2.08170457
      16
Molecule      12755 -1613.10596149   OC12CC1CC2C#C
O      0.00198767     1.40925128     0.04639602
C     -0.01450964     0.02971705     0.03428232
C     -0.35189620    -0.77991877    -1.18193510
C     -1.22108766    -0.89131037     0.05513837
C     -0.54046655    -1.80794390     1.07517943
C      0.70065134    -0.83166633     1.10302216
C      2.01877263    -1.35476682     0.79808168
C      3.10308823    -1.79320157     0.51488969
H      0.72528461     1.70902420    -0.51577606
H     -0.79048734    -0.19623472    -1.98503154
H      0.27253827    -1.61028025    -1.50336681
H     -2.27304972    -0.63721781     0.03388575
H     -1.04345888    -1.85381878     2.04262191
H     -0.32441880    -2.82324823     0.73249564
H      0.71611073    -0.28412587     2.04994521
H      4.06318948    -2.17923242     0.27718252
      15
Molecule      12756 -1531.40862119   OC12CC1CC2C#N
O     -0.01420369     1.41111465     0.04350514
C     -0.01787975     0.03534353     0.02983027
C     -0.33350787    -0.78695511    -1.18380961
C     -1.21133008    -0.90668509     0.04474730
C     -0.52714984    -1.80979815     1.07476556
C      0.69237801    -0.81209247     1.11191428
C      2.02054623    -1.32330163     0.80487836
N      3.06650303    -1.73150870     0.52666052
H      0.67637781     1.72495154    -0.55151059
H     -0.77271350    -0.21141327    -1.99217229
H      0.30451181    -1.60904258    -1.50010487
H     -2.26633096    -0.66802378     0.01659675
H     -1.03469881    -1.85757535     2.03903123
H     -0.29213865    -2.82308790     0.73973244
H      0.71773616    -0.26796481     2.05874649
      15
Molecule      12757 -1481.97342522   OC12CC1NC2C#C
O      0.05538287     1.42427234     0.02595071
C     -0.01840607     0.04883947     0.00978716
C     -0.39417901    -0.76699244    -1.19925528
C     -1.20955269    -0.87805931     0.06522219
N     -0.51706102    -1.82490336     0.96964495
C      0.63838879    -0.84668623     1.08564748
C      1.96536102    -1.38721317     0.84488420
C      3.07163638    -1.80560044     0.62788500
H      0.73289064     1.70031798    -0.60208114
H     -0.86078420    -0.17804648    -1.98306368
H      0.20941950    -1.60824775    -1.52888347
H     -2.27462493    -0.69239136     0.11769831
H     -0.99309911    -1.87847805     1.86562340
H      0.61234121    -0.31511891     2.04330085
H      4.04492280    -2.18715716     0.44133751
      14
Molecule      12758 -1399.38313895   OC12CC1NC2C#N
O      0.02978547     1.43082151     0.02542517
C     -0.01914837     0.05826575     0.01041010
C     -0.35875127    -0.77687017    -1.19648437
C     -1.19167457    -0.89794605     0.05328609
N     -0.48873416    -1.82024498     0.97745323
C      0.62714531    -0.81717283     1.10859715
C      1.97244230    -1.34220982     0.87531859
N      3.04275762    -1.72523863     0.66606628
H      0.68612502     1.72517400    -0.61689657
H     -0.82400508    -0.20070761    -1.99034515
H      0.26657259    -1.60659854    -1.51463132
H     -2.26087960    -0.73681500     0.09320873
H     -0.97746085    -1.89743584     1.86414378
H      0.60422531    -0.28368621     2.06366194
      14
Molecule      12759 -1417.86203779   OC12CC1OC2C#C
O     -0.01765600     1.43424687     0.05847686
C     -0.02000366     0.06076343     0.01161141
C     -0.34135192    -0.76664338    -1.21148760
C     -1.15804693    -0.91797830     0.04745857
O     -0.49418353    -1.78108516     0.97521334
C      0.61876212    -0.83642211     1.09190225
C      1.92763788    -1.41606648     0.85868240
C      3.01991227    -1.87463998     0.65347367
H      0.66258361     1.75942045    -0.54213418
H     -0.83155556    -0.19524633    -1.99447169
H      0.30845633    -1.57149651    -1.54279970
H     -2.23239899    -0.81011431     0.12515947
H      0.57308703    -0.34525266     2.07120057
H      3.98313727    -2.28716433     0.47930736
      13
Molecule      12760 -1333.93139129   OC12CC1OC2C#N
O     -0.03309948     1.43659113     0.05607814
C     -0.01825401     0.06733334     0.01345346
C     -0.30797021    -0.77858863    -1.20566242
C     -1.14352114    -0.93273585     0.03663473
O     -0.47500516    -1.77658653     0.98677690
C      0.60384639    -0.81535355     1.11370091
C      1.93003850    -1.38572188     0.87897710
N      2.98524788    -1.80800378     0.66926003
H      0.62980587     1.77459193    -0.55703658
H     -0.79374132    -0.21880653    -1.99956396
H      0.35747746    -1.57567507    -1.52496869
H     -2.22000377    -0.84587854     0.10309974
H      0.56905801    -0.32550444     2.09279174
      18
Molecule      12761 -1773.97554398   CC12CC1CC2C=O
C     -0.06362728     1.52394842     0.00814885
C      0.03723179     0.02551219     0.02447371
C     -0.83225315    -0.84741609     0.89653166
C      0.65988872    -0.92798961     1.05021660
C      1.24071394    -1.79582403    -0.07062587
C      0.65546003    -0.79613250    -1.13464513
C     -0.27177213    -1.33169429    -2.19150495
O     -0.12356383    -1.17214717    -3.37794359
H      0.88306547     1.98456390    -0.29612529
H     -0.83721687     1.86430909    -0.69064831
H     -0.32168749     1.90999124     0.99975286
H     -1.35228539    -0.30819395     1.68244851
H     -1.39373328    -1.69136023     0.50420078
H      1.15561776    -0.69414775     1.98473453
H      2.33093436    -1.81710943    -0.10750444
H      0.87076789    -2.82629971    -0.11325336
H      1.45185410    -0.24100913    -1.63592803
H     -1.14367528    -1.90739902    -1.80391728
      17
Molecule      12762 -1665.67933231   CC12CC1CN2C=O
C      0.02779631     1.58607202     0.13437140
C      0.10075387     0.09293361     0.02455654
C     -0.89289192    -0.88838121     0.59167131
C      0.55935755    -0.99026031     0.99856325
C      1.38676200    -1.61736492    -0.13326404
N      0.87850986    -0.56467417    -1.03153323
C      0.65661971    -0.64671896    -2.36814549
O      1.12665968    -1.49723945    -3.09519518
H      1.02288541     2.03446105     0.05228935
H     -0.60515704     2.01637289    -0.64978427
H     -0.40375373     1.87266636     1.09785567
H     -1.55312997    -0.48863825     1.35530136
H     -1.34187805    -1.64618737    -0.04523284
H      0.88940314    -0.87848295     2.02199396
H      2.46861973    -1.54652788     0.01242166
H      1.12650142    -2.63381654    -0.44450423
H      0.02065332     0.18582252    -2.73414882
      16
Molecule      12763 -1580.91409822   CC12CC1OC2C=O
C      0.05967627     1.44874323    -0.31236532
C      0.05557694    -0.02023351    -0.01577133
C     -0.93527493    -0.71515306     0.90863829
C      0.53275658    -0.85218849     1.15529028
O      1.09226197    -1.86841741     0.31125621
C      0.77415982    -1.08901025    -0.86415444
C     -0.05339349    -1.81852015    -1.89898311
O     -0.15237628    -1.44382634    -3.03960516
H      1.06324359     1.80040301    -0.57523267
H     -0.60757745     1.68356437    -1.14936785
H     -0.28309435     2.02220469     0.55449163
H     -1.45495088    -0.02984513     1.57213354
H     -1.51730393    -1.57917106     0.60379395
H      1.05939098    -0.60787479     2.07037118
H      1.68230525    -0.69276902    -1.33427077
H     -0.59043316    -2.71519886    -1.51911201
      17
Molecule      12764 -1648.77610975   CC12CN1CC2C=O
C      0.13058631     1.52766017    -0.06269355
C     -0.01036454     0.03634869    -0.08887920
C     -0.96748123    -0.72099511     0.74078840
N      0.47127439    -0.87424454     1.04112326
C      0.98248132    -1.83804671     0.01120287
C      0.59618712    -0.87141324    -1.15822508
C     -0.26862799    -1.38528875    -2.27812609
O     -1.40246185    -1.03684693    -2.49361777
H      1.16085596     1.83467359    -0.27427611
H     -0.52176800     1.98443280    -0.81557343
H     -0.14731668     1.92626275     0.91707581
H     -1.49910151    -0.16651557     1.50792912
H     -1.51838558    -1.56323989     0.32952485
H      2.05763062    -1.98607230     0.12015278
H      0.48060508    -2.81164151     0.03126681
H      1.50567680    -0.44918859    -1.60185774
H      0.22461983    -2.15428685    -2.91880696
      17
Molecule      12765 -1650.07693688   CC12NC1CC2C=O
C     -0.05237851     1.54548090     0.07362665
C      0.11484958     0.05892658     0.03648058
N     -0.78921697    -0.86136843     0.77329450
C      0.67570689    -0.91731729     1.01135154
C      1.23959005    -1.79674390    -0.10585881
C      0.66516584    -0.76713760    -1.15647495
C     -0.34334659    -1.27348451    -2.15347231
O     -0.22067878    -1.17637981    -3.35059593
H      0.84218921     2.05141001    -0.30428054
H     -0.90125607     1.86597152    -0.54154939
H     -0.22926870     1.89362625     1.09742154
H     -1.19987126    -0.32225415     1.53569317
H      1.07708183    -0.75991262     2.00522944
H      2.32952975    -1.83270435    -0.14125276
H      0.83564310    -2.81160947    -0.14567928
H      1.46262576    -0.24559133    -1.68964705
H     -1.23468963    -1.75332925    -1.69829318
      16
Molecule      12766 -1589.18530053   CC12OC1CC2C=O
C     -0.08604850     1.53175900     0.07863517
C      0.14360998     0.05763229     0.02809686
O     -0.75065696    -0.80523224     0.74489129
C      0.65733296    -0.92701844     0.99672530
C      1.22969984    -1.81773882    -0.11012094
C      0.69291193    -0.77713878    -1.16782045
C     -0.33520497    -1.25993687    -2.15544210
O     -0.23561736    -1.14865305    -3.35253093
H      0.80126044     2.07426676    -0.26199991
H     -0.92377334     1.81746108    -0.56714166
H     -0.32076073     1.84300564     1.09997490
H      0.98315824    -0.81073881     2.02396838
H      2.31984979    -1.87393169    -0.12146078
H      0.81011518    -2.82599213    -0.15447864
H      1.50211956    -0.27360219    -1.70058575
H     -1.22320219    -1.73843817    -1.68960129
      16
Molecule      12767 -1587.41446881   OC12CC1CC2C=O
O      0.06841731     1.40227763     0.23716904
C      0.04008211     0.02561661     0.14334172
C     -0.18081411    -0.69847335    -1.15401174
C     -1.17429851    -0.87776464    -0.02871373
C     -0.61138003    -1.87606991     0.99240802
C      0.61355890    -0.90661593     1.21335848
C      2.01246555    -1.43276835     1.03854539
O      2.80513313    -1.00365841     0.23641817
H      0.87187413     1.70992737    -0.19819323
H     -0.52368927    -0.04823594    -1.95240167
H      0.46088534    -1.51481390    -1.47556726
H     -2.21799572    -0.61150052    -0.13441989
H     -1.21997582    -1.99221377     1.89041066
H     -0.37117469    -2.86764536     0.59521659
H      0.54300044    -0.45784388     2.21161281
H      2.28773335    -2.27310815     1.71883953
      15
Molecule      12768 -1457.07133945   OC12CC1NC2C=O
O      0.27608049     1.32028380     0.39325543
C      0.04804202    -0.01335108     0.14226979
C     -0.25829513    -0.57494841    -1.22594430
C     -1.24270148    -0.76244795    -0.10207343
N     -0.79710237    -1.92486347     0.71322885
C      0.43100107    -1.14629707     1.10554220
C      1.74711284    -1.85776264     0.88590062
O      2.74205112    -1.29552540     0.50154101
H      1.13291250     1.54974161     0.01345759
H     -0.53837220     0.19164112    -1.94161676
H      0.27271040    -1.43018188    -1.63524515
H     -2.27655785    -0.44386820    -0.13586896
H     -1.40368615    -2.04258896     1.51919539
H      0.39111727    -0.79371658     2.14474207
H      1.73658287    -2.94949270     1.10229735
      14
Molecule      12769 -1391.91452125   OC12CC1OC2C=O
O     -0.05563734     1.42594390    -0.01122189
C     -0.04919112     0.05306136    -0.00081732
C     -0.35036054    -0.83629706    -1.18831616
C     -1.18134904    -0.93733757     0.06381243
O     -0.52473569    -1.74651964     1.04338677
C      0.56817184    -0.81382386     1.13137484
C      1.93638664    -1.37000079     0.84315590
O      2.16095840    -2.44517913     0.35072855
H      0.55273214     1.73428184    -0.69192346
H     -0.83638467    -0.30749918    -2.00321331
H      0.30586090    -1.65455016    -1.47000477
H     -2.25691688    -0.83085488     0.12352261
H      0.55845813    -0.27726050     2.08933760
H      2.75680485    -0.65164124     1.08236143
      16
Molecule      12770 -1524.31023408   CN=C1NC2CC12O
C     -0.02498054     1.36702574     0.05453051
N     -0.01801071    -0.08771894     0.06425850
C     -1.09510417    -0.70170705    -0.14678388
N     -2.47224844    -0.31238048    -0.34552674
C     -2.89005755    -1.70337647     0.01670333
C     -2.40139317    -2.60236292    -1.07789911
C     -1.41473818    -2.15984512    -0.02768419
O     -0.64729562    -3.07038181     0.65088620
H      0.83413680     1.72273701    -0.52312670
H     -0.93351150     1.81195131    -0.37421686
H      0.10097663     1.74654902     1.07626429
H     -2.78842392     0.40691357     0.29702646
H     -3.70198454    -1.90096460     0.70228282
H     -2.66875372    -3.64904533    -0.96175014
H     -2.35276896    -2.23960524    -2.10136048
H     -0.12395830    -2.57503226     1.29362291
      17
Molecule      12771 -1652.79719042   CN=C1OC2CC12C
C      0.03858236     1.41454741     0.09044163
N      0.14503645    -0.03395639    -0.01450561
C      0.56541012    -0.68820428     0.96255097
O      1.01896983    -0.25712255     2.22129281
C      1.42587492    -1.61499575     2.52693162
C      0.22312189    -2.48890691     2.56875401
C      0.86568720    -2.13229744     1.21873552
C      1.33173129    -3.13269140     0.20431279
H      0.55842324     1.87266730    -0.75768906
H     -1.01571053     1.70297570     0.01163370
H      0.44583355     1.82653177     1.02099074
H      2.37791206    -1.74993260     3.02206449
H      0.39034959    -3.51906688     2.87078746
H     -0.73311544    -2.06782358     2.86366078
H      0.50730734    -3.43141384    -0.45122497
H      2.12372630    -2.71577179    -0.42514651
H      1.71657688    -4.03424006     0.69046040
      16
Molecule      12772 -1530.91351622   CN=C1OC2CC12N
C      0.04176649     1.42276559     0.07827670
N      0.16252545    -0.02478764    -0.03019864
C      0.55619805    -0.68182064     0.95610822
O      0.97335824    -0.25798246     2.23017418
C      1.42443322    -1.60238372     2.53474661
C      0.25393897    -2.51805931     2.55341892
C      0.88408751    -2.12535646     1.21261088
N      1.37491749    -3.10757625     0.32028095
H      0.56096316     1.88842181    -0.76602764
H     -1.01476658     1.70207244    -0.00356921
H      0.44110851     1.83411184     1.01243244
H      2.37896767    -1.71331375     3.02909170
H      0.46956343    -3.54715248     2.82412123
H     -0.72145683    -2.14239641     2.84614865
H      0.61140960    -3.56053659    -0.17260308
H      1.97581927    -2.68583593    -0.38113058
      15
Molecule      12773 -1463.32384380   CN=C1OC2CC12O
C     -0.00540599     1.39531006    -0.05225314
N     -0.05877600    -0.06029393    -0.06490618
C      0.60548120    -0.69098830    -0.91273504
O      1.41500265    -0.24151198    -1.96895339
C      1.47911273    -1.58850419    -2.50932584
C      2.18460054    -2.47171336    -1.52927965
C      0.72591130    -2.13261647    -1.29654444
O     -0.19888536    -3.11845470    -1.08573211
H      0.51926437     1.82825157    -0.91155455
H     -1.02676975     1.78836896    -0.02185022
H      0.49221421     1.72680601     0.86589070
H      1.37825801    -1.70672478    -3.57865881
H      2.31670648    -3.49935511    -1.85704605
H      2.97366290    -2.07484569    -0.89714292
H     -1.07635605    -2.72472008    -1.16261927
      20
Molecule      12774 -1892.95573187   CC12CC1CC2CO
C     -0.07794191     1.51674108     0.00805110
C      0.02414839     0.01720772     0.01560149
C     -0.81819546    -0.85181293     0.91549693
C      0.67863260    -0.92752848     1.03324167
C      1.24167001    -1.79943147    -0.09536102
C      0.61803839    -0.81392589    -1.13820154
C     -0.31065654    -1.35745420    -2.20816767
O      0.47479497    -2.13598667    -3.10299923
H      0.86052165     1.97839133    -0.32087249
H     -0.87039141     1.86386947    -0.66675023
H     -0.30781377     1.90256635     1.00693831
H     -1.32206075    -0.31508594     1.71399029
H     -1.38334139    -1.70037006     0.53618445
H      1.19120679    -0.67680208     1.95489753
H      2.33194553    -1.82201136    -0.14100951
H      0.87274617    -2.83037192    -0.12775172
H      1.41380735    -0.25074288    -1.63713967
H     -1.10615104    -1.96642894    -1.75141470
H     -0.80117357    -0.52051383    -2.73311383
H     -0.11298166    -2.53147265    -3.75308426
      18
Molecule      12775 -1703.78421731   CC12CC1OC2CO
C     -0.08539400     1.55450464     0.08281271
C      0.00663084     0.05984830    -0.01063942
C     -0.78418059    -0.90029849     0.86531685
C      0.70924278    -0.97654064     0.83948477
O      1.16225450    -1.72643620    -0.29365900
C      0.60583079    -0.71446812    -1.19100461
C     -0.25595402    -1.34625120    -2.26890550
O      0.48843904    -2.31124720    -2.99017759
H      0.83403942     2.03362979    -0.27190538
H     -0.91757599     1.94313162    -0.51631475
H     -0.25143858     1.87445605     1.11633944
H     -1.20984670    -0.43202296     1.74836395
H     -1.37246751    -1.71546481     0.45475701
H      1.37045688    -0.90644269     1.69570089
H      1.43530045    -0.16357635    -1.65377578
H     -1.16109705    -1.78595125    -1.82467299
H     -0.57346224    -0.58273246    -2.98815443
H      0.86421919    -2.90497299    -2.32871668
      19
Molecule      12776 -1767.55674963   CC12CN1CC2CO
C      0.01196742     1.51966143     0.06511031
C     -0.05333474     0.02302090    -0.02478725
C     -0.86717324    -0.81302031     0.88527494
N      0.60109150    -0.89469772     1.00456782
C      1.03118718    -1.78892620    -0.13144503
C      0.48845252    -0.80344175    -1.19763865
C     -0.46609297    -1.28919655    -2.27257216
O      0.28155619    -2.10617593    -3.16352115
H      0.99313553     1.89168693    -0.24945935
H     -0.74597178     1.98503107    -0.57652636
H     -0.16365378     1.85398396     1.09176072
H     -1.33377995    -0.31196707     1.72858691
H     -1.41507165    -1.68007724     0.52183793
H      2.11600534    -1.90367443    -0.13650755
H      0.56870482    -2.78193318    -0.10518841
H      1.31455504    -0.27935180    -1.68789398
H     -1.29614898    -1.85422736    -1.82115822
H     -0.90670868    -0.42342834    -2.79498713
H     -0.31866011    -2.45803837    -3.82725408
      19
Molecule      12777 -1769.18325417   CC12NC1CC2CO
C     -0.07173467     1.52929603     0.09404211
C      0.10913199     0.04523409     0.01081478
N     -0.76768485    -0.89578935     0.75799792
C      0.70503965    -0.93822980     0.95880916
C      1.25716308    -1.79508251    -0.18195561
C      0.64619345    -0.75570812    -1.19584465
C     -0.35254271    -1.25181432    -2.23140357
O      0.25730586    -2.08559366    -3.21088810
H      0.80638197     2.05493362    -0.29655279
H     -0.94206963     1.86046652    -0.48497949
H     -0.22064788     1.84961767     1.13148393
H     -1.15871943    -0.37080680     1.54081001
H      1.12798574    -0.78526261     1.94495148
H      2.34754610    -1.83193176    -0.22115314
H      0.85529943    -2.81299896    -0.22032821
H      1.44843939    -0.20632342    -1.69834620
H     -1.18403315    -1.76014376    -1.72587822
H     -0.77032145    -0.40418159    -2.78698406
H      0.54535836    -2.88861251    -2.76530916
      18
Molecule      12778 -1708.34307360   CC12OC1CC2CO
C     -0.12180016     1.50556096     0.06972832
C      0.13325156     0.03457811     0.00513205
O     -0.74081148    -0.84009920     0.73943545
C      0.67344180    -0.93481681     0.97641794
C      1.25658601    -1.82039094    -0.12982435
C      0.68919447    -0.79599992    -1.17667230
C     -0.31413786    -1.30127686    -2.19395916
O      0.37024473    -2.18896883    -3.07017112
H      0.75227215     2.06640514    -0.27690402
H     -0.97200129     1.78523589    -0.56293690
H     -0.34979585     1.80730426     1.09551294
H      1.00715434    -0.79641123     1.99919927
H      2.34778996    -1.86351111    -0.13100991
H      0.85161905    -2.83386996    -0.17600033
H      1.50293006    -0.27100869    -1.68655829
H     -1.13419367    -1.80673281    -1.66544630
H     -0.74528118    -0.45094670    -2.74878482
H     -0.27877316    -2.59191860    -3.65408060
      22
Molecule      12779 -2082.20756765   CCC1CC2CC12C
C      0.03516178     1.56300086     0.08190016
C     -0.13574470     0.04795694    -0.07278136
C      0.70442576    -0.53333234    -1.20737279
C      2.26738659    -0.58753682    -1.07110106
C      2.22085936    -2.09014015    -1.36764732
C      1.37684483    -2.78196355    -0.33241552
C      0.69045759    -2.05533342    -1.45970414
C     -0.24280045    -2.73979372    -2.41797764
H      1.07813760     1.82523549     0.29067349
H     -0.25961939     2.09003123    -0.83270323
H     -0.57578464     1.95279015     0.90213513
H      0.12356311    -0.44625253     0.87177320
H     -1.19349492    -0.18397946    -0.25663480
H      0.44584052    -0.01507347    -2.13920848
H      2.78043901     0.00209861    -1.83391306
H      2.67720748    -0.31601019    -0.09092671
H      2.92644830    -2.63366434    -1.98564984
H      1.34343773    -3.86498773    -0.40636989
H      1.34995168    -2.41289736     0.69060183
H     -1.26801063    -2.76960653    -2.02802870
H     -0.27304616    -2.22248375    -3.38440588
H      0.06573028    -3.77428911    -2.60309854
      20
Molecule      12780 -1894.79998220   CCC1CC2CC12O
C      0.01967209     1.58011368    -0.06787234
C      0.01797873     0.06392006     0.15540172
C     -1.36681168    -0.56007050     0.01030237
C     -2.04521731    -0.65666859    -1.40503482
C     -2.26275222    -2.15860893    -1.18389865
C     -0.92270043    -2.83621350    -0.99574794
C     -1.53734455    -2.08080641     0.15034385
O     -1.88856965    -2.70291241     1.33837627
H      1.02441453     1.99984179     0.04288035
H     -0.33780066     1.83362128    -1.07184345
H     -0.63436880     2.08516622     0.65169095
H      0.71320243    -0.41016554    -0.54922781
H      0.40332569    -0.15671637     1.16035597
H     -2.06161561    -0.07516110     0.70541806
H     -2.96739822    -0.07696651    -1.47886743
H     -1.40278288    -0.40256313    -2.25576186
H     -3.14913256    -2.72082025    -1.44943453
H     -0.97781555    -3.91453092    -0.88213189
H     -0.03972904    -2.48099837    -1.52290488
H     -1.08571882    -3.02673167     1.76036056
      20
Molecule      12781 -1897.61122463   CCC1CC2OC12C
C      0.05340365     1.53432778     0.14423060
C     -0.13469557     0.03819486    -0.12667777
C      0.71539332    -0.47542552    -1.28334692
C      2.27952179    -0.55418623    -1.10328110
C      2.18422614    -2.05919657    -1.37288482
O      1.30812439    -2.60752487    -0.37530889
C      0.72123390    -2.00203006    -1.54041745
C     -0.24369208    -2.81170946    -2.34385071
H      1.09588792     1.76685161     0.38730135
H     -0.22294738     2.13504912    -0.72980344
H     -0.56459373     1.86586416     0.98447193
H      0.11438803    -0.54147197     0.76899764
H     -1.19301070    -0.16160565    -0.34280968
H      0.47323293     0.06397285    -2.20676461
H      2.82677620    -0.00117837    -1.87033106
H      2.67105873    -0.29310307    -0.11626052
H      2.92113132    -2.73052050    -1.80063622
H     -1.22128590    -2.85825713    -1.85029864
H     -0.39002138    -2.37103293    -3.33551804
H      0.12325296    -3.83458902    -2.46407232
      20
Molecule      12782 -1892.26358893   CCC1OC2CC12C
C      0.16118303     1.53585199     0.10951172
C     -0.18310227     0.05673185    -0.09729123
C      0.60476005    -0.56260334    -1.23714317
O      2.05364102    -0.52589566    -1.04398017
C      2.13829464    -1.91737291    -1.35900661
C      1.41627536    -2.73498588    -0.33360787
C      0.63972725    -2.08064760    -1.46496915
C     -0.23658376    -2.82811111    -2.42642300
H      1.22728866     1.65223420     0.32330713
H     -0.06713849     2.12538284    -0.78539844
H     -0.40483379     1.96087389     0.94362408
H      0.00622934    -0.50235660     0.82549997
H     -1.25174918    -0.05644315    -0.32409329
H      0.36879630    -0.04546314    -2.17960797
H      2.96401367    -2.25043584    -1.97792925
H      1.51658941    -3.81172678    -0.43811528
H      1.35825700    -2.37925805     0.69100846
H     -1.24787638    -2.96508782    -2.02425532
H     -0.32635414    -2.29645347    -3.38072631
H      0.16689639    -3.82387821    -2.63645900
      18
Molecule      12783 -1703.68005074   CCC1OC2CC12O
C      0.15530421     1.53070259     0.10369039
C     -0.17360127     0.04542508    -0.08416287
C      0.60281869    -0.57788515    -1.22770043
O      2.05633296    -0.55536498    -1.04327899
C      2.14131495    -1.94269453    -1.37273460
C      1.42681701    -2.77663000    -0.34113739
C      0.64763163    -2.09502541    -1.44768217
O     -0.12912449    -2.76665859    -2.36983400
H      1.22249223     1.66244842     0.30261572
H     -0.09212724     2.10728258    -0.79427198
H     -0.40498352     1.95693933     0.94102249
H      0.03569241    -0.50238727     0.84147347
H     -1.24390178    -0.08169085    -0.29602993
H      0.36265471    -0.07865769    -2.17695642
H      2.95722862    -2.27719173    -2.00150036
H      1.52296817    -3.84836783    -0.49102473
H      1.38369354    -2.44946190     0.69377677
H     -0.84242288    -3.21171317    -1.89955300
      20
Molecule      12784 -1891.56328836   COC1CC2CC12C
C     -0.22389713     1.32626109     0.09209185
O      0.33244692     0.05090867    -0.12870036
C      0.77664979    -0.57422239     1.04988805
C     -0.28274134    -1.20537248     2.02332465
C      0.39910601    -2.55990439     1.81205841
C      0.35850376    -2.90890975     0.35067216
C      1.41085915    -1.94496465     0.83033605
C      2.88449226    -2.17621585     0.65388837
H      0.50295814     2.01282599     0.55537344
H     -0.51704160     1.72844366    -0.88084716
H     -1.11342482     1.28373427     0.73888336
H      1.45466506     0.09825358     1.59897682
H     -0.20857708    -0.81435232     3.04058214
H     -1.32491498    -1.14602764     1.69191594
H      0.57734089    -3.30319082     2.57983821
H      0.73638890    -3.89351720     0.09262261
H     -0.46259519    -2.56588777    -0.27307164
H      3.22296131    -1.83150802    -0.33044737
H      3.46880473    -1.64177020     1.41215365
H      3.13023079    -3.24038263     0.73272658
      18
Molecule      12785 -1704.09608952   COC1CC2CC12O
C      0.01057828     1.35524996    -0.19382828
O     -0.03858885     0.05807016     0.35622624
C     -1.26888088    -0.58790204     0.14971077
C     -1.58932629    -1.20923660    -1.26086540
C     -1.75774771    -2.57085646    -0.57849414
C     -0.45428825    -2.94998436     0.08644043
C     -1.36936615    -1.97288893     0.77015706
O     -1.93917691    -2.22109886     2.00601904
H      0.99313859     1.77277134     0.03953416
H     -0.11823476     1.34547750    -1.28669836
H     -0.76467588     2.00864519     0.23678684
H     -2.10079594     0.04632576     0.49041338
H     -2.50131141    -0.80893036    -1.70841853
H     -0.77258922    -1.14999048    -1.98727032
H     -2.52520091    -3.30232222    -0.79535628
H     -0.45211186    -3.93115256     0.55048800
H      0.49689521    -2.63500026    -0.33455092
H     -1.23601175    -2.22558247     2.66476836
      19
Molecule      12786 -1764.57545214   COC1CC2NC12C
C     -0.21628441     1.34297609     0.10889100
O      0.36962798     0.08124762    -0.11325188
C      0.76916641    -0.55752774     1.06326952
C     -0.30401232    -1.21059008     2.01846885
C      0.45276408    -2.52937551     1.84427637
N      0.34916932    -2.84289922     0.39808288
C      1.41921412    -1.92922020     0.87400334
C      2.86605628    -2.19121665     0.59148012
H      0.47497500     2.02905204     0.62517506
H     -0.46530412     1.76324848    -0.86845088
H     -1.13720899     1.27061775     0.70693158
H      1.43606337     0.09630509     1.64961568
H     -0.28967998    -0.79817988     3.02927696
H     -1.32417123    -1.22989613     1.62831831
H      0.61283405    -3.31096642     2.57706545
H      0.79650881    -3.74918427     0.25471780
H      3.10946912    -1.96448993    -0.45279538
H      3.51071904    -1.57390294     1.22656027
H      3.12007594    -3.24109062     0.77536476
      18
Molecule      12787 -1703.79111991   COC1CC2OC12C
C      0.15991985     1.35035624     0.13687836
O     -0.27768506     0.07521211    -0.27607419
C      0.57191478    -0.52967661    -1.20366330
C      1.94047859    -1.15989204    -0.73047461
C      1.42912811    -2.49107795    -1.29108464
O      0.24582707    -2.80628609    -0.55047013
C      0.11938055    -1.92062506    -1.67193144
C     -0.88324441    -2.25287115    -2.72795859
H      1.13466423     1.30623810     0.64532982
H      0.24631515     2.04606137    -0.71315297
H     -0.58405685     1.73812048     0.83657857
H      0.74331864     0.13207189    -2.06877915
H      2.80993687    -0.74259609    -1.24316576
H      2.10444723    -1.17141484     0.34929879
H      1.98352829    -3.31515244    -1.72559700
H     -1.89492212    -2.01053822    -2.38495513
H     -0.69104781    -1.68200544    -3.64222386
H     -0.84913504    -3.31948499    -2.96473474
      19
Molecule      12788 -1765.57507472   COC1CN2CC12C
C     -0.28601105     1.33527425     0.09192653
O      0.24785777     0.05387752    -0.15922270
C      0.79755462    -0.55052548     0.98351463
C     -0.13825161    -1.22032459     2.03092665
N      0.53657536    -2.55298209     1.84624933
C      0.31068388    -2.88869430     0.42674850
C      1.39116248    -1.93083694     0.73854722
C      2.85135432    -2.21935273     0.55841958
H      0.48129615     2.02722882     0.47369185
H     -0.66874686     1.72031870    -0.85608981
H     -1.11127804     1.30339089     0.81937196
H      1.51814689     0.12896780     1.46335528
H     -0.00190032    -0.86127488     3.05302068
H     -1.20520352    -1.22874581     1.78346709
H      0.61222728    -3.90193205     0.17847374
H     -0.59962132    -2.54894790    -0.06118447
H      3.18402109    -1.91142777    -0.43963524
H      3.45796419    -1.68414488     1.29701512
H      3.05108923    -3.28910594     0.66793365
      18
Molecule      12789 -1706.72158913   OCC1CC2CC12O
O      0.22592659     0.38160788     1.00241170
C     -0.14925336     0.32383280    -0.37383607
C     -1.48996750    -0.38131739    -0.41552170
C     -2.07918477    -0.93001972    -1.75966171
C     -2.19330667    -2.32334590    -1.11958812
C     -0.80931509    -2.79043504    -0.71962513
C     -1.54277522    -1.80320047     0.15022678
O     -1.88218294    -2.07961990     1.46116951
H      1.10060727     0.77614265     1.06454695
H     -0.22321990     1.33254112    -0.80997418
H      0.59659708    -0.23517393    -0.95958540
H     -2.23446587     0.23257590     0.10037984
H     -3.03634959    -0.47273967    -2.01685748
H     -1.41860203    -0.87464377    -2.63249429
H     -3.01858677    -3.01271554    -1.24548069
H     -0.77582763    -3.78600893    -0.28923118
H      0.06060235    -2.52613811    -1.31854409
H     -1.16708824    -1.72877064     2.00633394
      16
Molecule      12790 -1514.93336008   OCC1OC2CC12O
O      0.04153204     1.39123831    -0.30085685
C      0.08917220     0.05581721     0.16687608
C     -1.29000976    -0.57290878     0.12464062
O     -1.85269306    -0.53905331    -1.22775372
C     -2.18090690    -1.92993749    -1.14702586
C     -0.93571142    -2.76842782    -1.04060492
C     -1.50601304    -2.08937120     0.18936410
O     -1.93028271    -2.76324372     1.31440958
H     -0.38567684     1.35698708    -1.16525833
H      0.79995344    -0.54906166    -0.41636370
H      0.44956592     0.09186957     1.20133418
H     -1.97266438    -0.05150295     0.80640167
H     -3.13333616    -2.25735773    -1.54465386
H     -1.12240628    -3.83860301    -1.05213704
H     -0.01358003    -2.44924089    -1.51719097
H     -1.17513672    -3.21880179     1.70220373
      20
Molecule      12791 -1972.22210049   CC12CC1C=CCC2
C      0.01964760     1.49485869    -0.00960333
C     -0.03933409    -0.01923743     0.03049348
C     -0.84027280    -0.65449174     1.13409819
C      0.68559274    -0.72675698     1.16252307
C      1.35367954    -2.01608284     0.86268430
C      1.11769224    -2.70765033    -0.25403054
C      0.15772000    -2.21922969    -1.30862049
C      0.05049863    -0.68165487    -1.33745573
H      0.93834406     1.84220746    -0.49703039
H     -0.82850857     1.90913069    -0.56839671
H     -0.00695287     1.92229605     0.99777906
H     -1.32832198     0.00238033     1.84711823
H     -1.37193666    -1.58128324     0.94854321
H      1.17582537    -0.09965690     1.90123564
H      2.04957987    -2.39811335     1.60506520
H      1.61013270    -3.66173183    -0.41936783
H      0.46758032    -2.57530247    -2.29792117
H     -0.83512286    -2.66111645    -1.14263028
H     -0.80614787    -0.38273042    -1.95431891
H      0.94345821    -0.28222489    -1.83716014
      18
Molecule      12792 -1779.62061917   CC12CC1C=CCO2
C     -0.00746889     1.45636331    -0.06219469
C     -0.04418562    -0.04531533     0.06212442
C     -0.83860526    -0.68886505     1.16148653
C      0.69920995    -0.73590323     1.18624198
C      1.36686821    -2.00588580     0.82405293
C      1.10191331    -2.61711921    -0.33103880
C      0.13669418    -2.02204228    -1.31945216
O      0.02935738    -0.60708640    -1.22118378
H      0.90447473     1.77280409    -0.57772362
H     -0.86630507     1.81400259    -0.63943314
H     -0.03282629     1.92825718     0.92353123
H     -1.34037922    -0.04080244     1.87231771
H     -1.34526013    -1.62901762     0.97596498
H      1.19627976    -0.11502522     1.92454514
H      2.08422868    -2.42491845     1.52377989
H      1.57454729    -3.55695998    -0.59834339
H      0.47019353    -2.21237615    -2.34555084
H     -0.86019311    -2.48741111    -1.22495758
      17
Molecule      12793 -1672.56562123   CC12CC1N=COC2
C     -0.20153397     1.52641447     0.05673789
C      0.04336604     0.03470368    -0.00336320
C     -0.71104276    -0.87538355     0.93025901
C      0.78313419    -0.65868425     1.11808560
N      1.67454720    -1.74084242     0.82649597
C      1.64238823    -2.22616052    -0.34103852
O      0.88752086    -1.83213114    -1.39836786
C      0.40256322    -0.47960147    -1.38279375
H      0.66490514     2.08877793    -0.31046396
H     -1.06953310     1.81458455    -0.54890248
H     -0.39640016     1.84715509     1.08433949
H     -1.38631360    -0.42052832     1.64729633
H     -1.01849137    -1.85347462     0.57555755
H      1.09334055    -0.06796417     1.97410390
H      2.24820590    -3.08935099    -0.60787253
H     -0.45718190    -0.47120366    -2.06084613
H      1.18121490     0.16485488    -1.81457477
      19
Molecule      12794 -1849.85336147   CC12CCC=CC1N2
C     -0.04189813     1.50287629     0.02157892
C      0.01894781    -0.00963533     0.02087253
C     -1.18660580    -0.69651688    -0.60570383
C     -1.15113049    -2.23680945    -0.55097030
C     -0.67907338    -2.75381385     0.78390726
C      0.14988062    -2.05022405     1.55883469
C      0.67523858    -0.72108812     1.15948014
N      1.37086143    -0.55866846    -0.15315920
H      0.85287322     1.92156025     0.48835977
H     -0.09872046     1.89029624    -1.00239106
H     -0.92248392     1.86102461     0.56640300
H     -2.07701974    -0.34360942    -0.06898382
H     -1.30354688    -0.36539065    -1.64484254
H     -2.14850597    -2.62886102    -0.77887699
H     -0.50443562    -2.62679316    -1.35087981
H     -1.01930030    -3.73654978     1.09748665
H      0.47711880    -2.44490859     2.51657747
H      1.12980774    -0.12960017     1.94994167
H      1.34094582    -1.44900178    -0.64565819
      18
Molecule      12795 -1788.95545003   CC12CCC=CC1O2
C     -0.01452258     1.51411376     0.01942004
C     -0.01307040     0.00399543     0.05682641
C     -1.19936666    -0.68961729    -0.59167977
C     -1.08062150    -2.22598029    -0.58341306
C     -0.64553392    -2.75803480     0.75734442
C      0.16191915    -2.05941092     1.55715380
C      0.66282127    -0.72287088     1.15156696
O      1.25874271    -0.61204984    -0.16719355
H      0.86517423     1.91389825     0.52996782
H      0.00044747     1.87265684    -1.01600296
H     -0.91242486     1.91729701     0.49994879
H     -2.10144060    -0.38487111    -0.04474003
H     -1.32138483    -0.33164968    -1.62076484
H     -2.03755125    -2.66899475    -0.87902239
H     -0.35106215    -2.53241907    -1.34314190
H     -0.99102569    -3.74451000     1.05369564
H      0.47724744    -2.44663338     2.52114362
H      1.18985416    -0.14421128     1.90852626
      18
Molecule      12796 -1785.32468024   OC12CC1C=CCC2
O     -0.05240166     1.36128029     0.12532437
C      0.01316980    -0.03332272    -0.03246558
C     -0.57200606    -0.59740723    -1.29715461
C     -1.32153004    -0.72045201     0.03745468
C     -1.38032811    -2.03941357     0.71329253
C     -0.28512060    -2.73305852     1.02946586
C      1.10607992    -2.22391650     0.74309379
C      1.17550090    -0.68535284     0.69338654
H      0.66885348     1.74794279    -0.38409976
H     -0.95902419     0.12143813    -2.01090307
H     -0.16850522    -1.50734368    -1.72844550
H     -2.18145078    -0.06920934     0.14827050
H     -2.36552632    -2.44488626     0.92698246
H     -0.37558818    -3.71252305     1.49054828
H      1.80500712    -2.58666252     1.50523760
H      1.46727203    -2.64984982    -0.20408518
H      2.12665466    -0.36884331     0.24578075
H      1.16155365    -0.28992755     1.71605479
      15
Molecule      12797 -1484.48785567   OC12CC1N=COC2
O      0.04111908     1.40077278    -0.15586306
C      0.01321799     0.01340594     0.01311272
C     -0.46090465    -0.85270090    -1.11880354
C     -1.33201201    -0.63931664     0.11879510
N     -1.51582314    -1.73504859     1.02186143
C     -0.48429759    -2.23214710     1.55925884
O      0.81084172    -1.83968583     1.43644190
C      1.04407428    -0.49213389     1.00538434
H      0.71837492     1.61185817    -0.80859462
H     -0.76711414    -0.34481766    -2.02679152
H     -0.02428480    -1.83636131    -1.25703845
H     -2.20638573    -0.01105894    -0.00738613
H     -0.55132121    -3.11069304     2.19679167
H      2.05878410    -0.48363542     0.59291441
H      1.01947703     0.17168368     1.87866558
      20
Molecule      12798 -1972.24971091   CC12CC1CC=CC2
C     -0.28781059     1.54248480     0.19271925
C      0.07281581     0.08396818    -0.00252471
C     -0.73212483    -0.94931414     0.75224317
C      0.69749837    -0.66486817     1.15494308
C      1.77479267    -1.70897835     0.91857110
C      1.83819230    -2.19737114    -0.50260657
C      1.28176439    -1.56100802    -1.53156709
C      0.52505510    -0.26602213    -1.41572017
H      0.57274401     2.19471670     0.00037253
H     -1.09182389     1.84655758    -0.48900090
H     -0.63068765     1.73361217     1.21464705
H     -1.52901812    -0.60341612     1.40261676
H     -0.93349779    -1.89466585     0.25836887
H      0.82357701    -0.09590618     2.07261524
H      2.75425454    -1.28908436     1.19387607
H      1.62672945    -2.56102111     1.59736670
H      2.38993673    -3.11810519    -0.67632173
H      1.38778773    -1.96846470    -2.53429250
H     -0.34494097    -0.28117695    -2.08852521
H      1.16309019     0.54776859    -1.79559063
      17
Molecule      12799 -1673.66941038   CC12CC1CN=CO2
C     -0.02091440     1.58178964     0.14827623
C      0.10803464     0.08727916     0.03800531
C     -0.83583329    -0.84785076     0.74597940
C      0.62345097    -0.76525475     1.16015343
C      1.57771233    -1.89461878     0.81274418
N      1.74658062    -2.16455546    -0.60901044
C      1.24222247    -1.37926439    -1.45851989
O      0.48264942    -0.26863179    -1.28482374
H      0.93876931     2.07091782    -0.04697664
H     -0.75096652     1.96038690    -0.57437655
H     -0.35322497     1.86088296     1.15190614
H     -1.58969287    -0.42176286     1.39901165
H     -1.15146505    -1.73488880     0.20558134
H      0.83422060    -0.25338049     2.09500945
H      2.57066494    -1.65885087     1.21720843
H      1.27197765    -2.82989276     1.29997774
H      1.38742319    -1.54930065    -2.52382645
      17
Molecule      12800 -1671.49571758   CC12CC1OC=NC2
C     -0.25538796     1.53074036     0.06306706
C      0.04811189     0.04955295    -0.00757024
C     -0.67764744    -0.88490139     0.94538394
C      0.78869626    -0.59477735     1.12658371
O      1.72324649    -1.62118567     0.87502845
C      1.80693466    -2.07826053    -0.39982766
N      1.23982258    -1.66414165    -1.44838701
C      0.38624333    -0.48484681    -1.39490245
H      0.58814493     2.12695721    -0.30301128
H     -1.13120874     1.77926912    -0.54806724
H     -0.47042507     1.84656189     1.08908602
H     -1.37638139    -0.46263322     1.65973899
H     -0.93891848    -1.87475129     0.58447932
H      1.12116720    -0.00072161     1.97033962
H      2.48170471    -2.93135024    -0.43268217
H     -0.53102552    -0.70328423    -1.95851451
H      0.89877440     0.30679126    -1.95824926
      18
Molecule      12801 -1790.11257749   CC12CC=CCC1O2
C     -0.11144675     1.49117959     0.06760125
C     -0.02243475    -0.01744342     0.03463287
C     -1.07929096    -0.72336304    -0.79622704
C     -1.19780703    -2.19879368    -0.53378045
C     -0.59139002    -2.83976052     0.46146471
C      0.30869770    -2.17807736     1.46715655
C      0.65171187    -0.74694367     1.12292646
O      1.30856005    -0.53501895    -0.13267016
H      0.72755665     1.91256577     0.62688909
H     -0.08314362     1.90070495    -0.94860912
H     -1.04569920     1.82039866     0.53510565
H     -2.05074973    -0.23953685    -0.61598806
H     -0.86229308    -0.54655876    -1.85973814
H     -1.83765106    -2.75313466    -1.21600519
H     -0.74128638    -3.90985001     0.58042395
H     -0.16150430    -2.19658577     2.46176978
H      1.24048943    -2.75121550     1.57579729
H      1.07319030    -0.16210817     1.94287878
      18
Molecule      12802 -1784.14747248   OC12CC1CC=CC2
O      0.10965374     1.42594287    -0.25491835
C      0.02487002     0.05550003     0.04558819
C     -0.23190004    -0.94068585    -1.05133551
C     -1.30333175    -0.65635439    -0.00416590
C     -1.65826518    -1.71258171     1.02732484
C     -0.47037196    -2.19815502     1.81330425
C      0.70064185    -1.56524176     1.86534744
C      1.00452288    -0.27738068     1.15098511
H     -0.36480144     1.59104248    -1.07528559
H     -0.39598739    -0.56219582    -2.05641201
H      0.28014379    -1.89734104    -1.01340263
H     -2.14138795    -0.05700522    -0.35163327
H     -2.40223057    -1.30193261     1.72612489
H     -2.15625190    -2.56432746     0.54181288
H     -0.60727037    -3.11606082     2.37972853
H      1.50253703    -1.97444444     2.47479130
H      2.02577124    -0.29402745     0.74768247
H      0.98613693     0.55577061     1.86823264
      15
Molecule      12803 -1483.78755510   OC12CC1OC=NC2
O      0.05090758     1.40465492    -0.22237713
C      0.02268474     0.02565905     0.01757857
C     -0.47990012    -0.87889795    -1.09062048
C     -1.33846393    -0.57194585     0.11679659
O     -1.59176175    -1.59118226     1.05634291
C     -0.51989323    -2.08358383     1.72921689
N      0.67936532    -1.68975377     1.74438648
C      1.05866766    -0.49423637     1.00214889
H      0.79257799     1.58830514    -0.81023108
H     -0.76701561    -0.41454080    -2.02722608
H     -0.06021081    -1.87670576    -1.16876983
H     -2.20491233     0.06663683    -0.00018790
H     -0.82831888    -2.94669246     2.31526681
H      2.01864260    -0.69024511     0.50476755
H      1.24305422     0.30975407     1.72561098
      20
Molecule      12804 -1969.92290580   CC12CC1CCC=C2
C     -0.08149378     1.52757576     0.02829382
C     -0.01045892     0.01101767     0.00627339
C     -0.84076471    -0.74866030     1.02396914
C      0.66788003    -0.71218473     1.14872818
C      1.49380147    -1.96055621     0.83613752
C      2.14917391    -1.90450584    -0.55729482
C      1.17274372    -1.44214148    -1.61274898
C      0.18492562    -0.58811298    -1.34327743
H      0.83504450     1.97392581    -0.37354156
H     -0.92075787     1.89216876    -0.57635953
H     -0.22013252     1.90109458     1.04809835
H     -1.43463686    -0.17175606     1.72639154
H     -1.29200780    -1.68623973     0.71492302
H      1.06146823    -0.07835087     1.93819877
H      2.26191111    -2.09970268     1.60428670
H      0.85269022    -2.84852870     0.87981114
H      3.01564238    -1.22691120    -0.53801666
H      2.55036690    -2.89022297    -0.81861794
H      1.29604477    -1.82879252    -2.62121277
H     -0.50167711    -0.27367463    -2.12755433
      17
Molecule      12805 -1673.44350697   CC12CC1COC=N2
C     -0.03221177     1.55980208     0.10698239
C      0.10634413     0.05914823     0.00447559
C     -0.82476873    -0.83703678     0.80427707
C      0.63612230    -0.74811662     1.16611515
C      1.59149009    -1.86699141     0.82722272
O      1.42646712    -2.37457748    -0.50808988
C      1.02079752    -1.49926576    -1.46097184
N      0.43636573    -0.38617347    -1.32442865
H      0.91437868     2.05483504    -0.13411045
H     -0.78654870     1.91978987    -0.59960433
H     -0.32839430     1.86060698     1.11657512
H     -1.54195547    -0.36404979     1.46698812
H     -1.18333374    -1.73846832     0.31826928
H      0.89495564    -0.21599514     2.07771096
H      2.62502414    -1.50879624     0.92592751
H      1.46934034    -2.73462196     1.48330801
H      1.24194665    -1.89550194    -2.45008105
      18
Molecule      12806 -1777.60254872   CC12CC1OCC=C2
C     -0.10768063     1.51835530     0.01543045
C     -0.01503416     0.00369819    -0.00656717
C     -0.80826720    -0.77424210     1.03863715
C      0.69603557    -0.70080686     1.11711576
O      1.39977589    -1.87887366     0.84355702
C      2.07102440    -1.90551389    -0.40963158
C      1.19422764    -1.46248406    -1.55388651
C      0.20031000    -0.60124955    -1.34933538
H      0.78595558     1.97722245    -0.42164278
H     -0.97617748     1.86527432    -0.55696223
H     -0.21504074     1.89327763     1.03816485
H     -1.39848693    -0.21067312     1.75436806
H     -1.21860614    -1.73456775     0.74876711
H      1.14925363    -0.09702548     1.90267286
H      2.98848749    -1.29184876    -0.37326834
H      2.38917876    -2.94402709    -0.54724507
H      1.39926860    -1.87750121    -2.53630893
H     -0.45482652    -0.28782249    -2.15900674
      19
Molecule      12807 -1846.66184831   CC12NC1CCC=C2
C     -0.11160748     1.53285848     0.04301959
C      0.02995220     0.02553087     0.00255916
N     -0.78372259    -0.78317984     0.94883397
C      0.68615992    -0.69370888     1.12492311
C      1.47573787    -1.96719925     0.83986085
C      2.10691226    -1.96887830    -0.56697701
C      1.15534104    -1.45511354    -1.62102415
C      0.19961477    -0.56566452    -1.35603181
H      0.74173851     2.02396614    -0.43712984
H     -1.01728449     1.85486143    -0.48506973
H     -0.17415585     1.89547630     1.07474459
H     -1.24282771    -0.15645614     1.60843089
H      1.04187318    -0.08264767     1.95186253
H      2.25418101    -2.10667064     1.59747814
H      0.78827949    -2.81465587     0.92270207
H      3.02020474    -1.35535564    -0.57338575
H      2.43452607    -2.98287744    -0.82163263
H      1.27239515    -1.83863534    -2.63157680
H     -0.47547504    -0.22247051    -2.13695802
      18
Molecule      12808 -1785.90073393   CC12OC1CCC=C2
C     -0.18076485     1.53211979     0.07120878
C      0.06877267     0.04430738    -0.00433336
O     -0.72412592    -0.74604911     0.91342626
C      0.69632799    -0.68539538     1.10950255
C      1.46728412    -1.97305073     0.84448496
C      2.06106979    -2.04655322    -0.57668631
C      1.14800670    -1.47036402    -1.62992708
C      0.23902703    -0.53183352    -1.36885302
H      0.64364542     2.09041417    -0.38510836
H     -1.09946833     1.79395726    -0.46587740
H     -0.29106147     1.85105012     1.11066757
H      0.98810115    -0.11740586     1.99354853
H      2.26418431    -2.08968851     1.58592279
H      0.76954891    -2.80414867     0.99153350
H      3.02254246    -1.51288018    -0.61329466
H      2.29949850    -3.08768738    -0.82017179
H      1.26464345    -1.84158264    -2.64522588
H     -0.39581325    -0.13601678    -2.15774019
      18
Molecule      12809 -1784.70846594   OC12CC1CCC=C2
O     -0.07991397     1.38626517     0.20728668
C      0.01259779    -0.00052521     0.01275414
C     -0.49618403    -0.56544628    -1.30651918
C     -1.29471680    -0.74340678    -0.03381661
C     -1.38866391    -2.06619037     0.70325599
C     -0.06389414    -2.85654884     0.71864345
C      1.12272806    -1.97553585     1.01614279
C      1.14425204    -0.68069795     0.69505506
H      0.60409532     1.80513128    -0.32676688
H     -0.87602315     0.15370104    -2.02461285
H      0.02768558    -1.41210373    -1.73710886
H     -2.16823540    -0.10395068     0.04785253
H     -1.68085577    -1.85237068     1.73902499
H     -2.18303134    -2.68756604     0.27437748
H     -0.13037583    -3.66444034     1.45576660
H      0.08047522    -3.35820202    -0.24890502
H      1.98635378    -2.43025398     1.49314893
H      2.00861442    -0.06174827     0.92309168
      16
Molecule      12810 -1589.60259433   OC12CC1OCC=C2
O     -0.08990734     1.39016943     0.21628611
C      0.02245192     0.00954980     0.01521067
C     -0.45540898    -0.57935692    -1.31745987
C     -1.25673924    -0.77276458    -0.05163916
O     -1.37718152    -1.98290715     0.62677123
C     -0.19855916    -2.77735128     0.71989883
C      1.03291991    -1.97644474     1.04568707
C      1.12439259    -0.68607323     0.72348622
H      0.55900953     1.82623289    -0.34766281
H     -0.86685263     0.11719008    -2.04071110
H      0.11392963    -1.40095416    -1.73712553
H     -2.17701941    -0.20740542     0.03846567
H     -0.40471164    -3.50633550     1.51049301
H     -0.05682445    -3.35481650    -0.21042660
H      1.84207225    -2.49038627     1.55520934
H      1.99629227    -0.09294121     0.98572202
      22
Molecule      12811 -2102.31234353   CC12CC1CCCC2
C     -0.03337581     1.53050259     0.00810568
C     -0.01854767     0.01450412     0.02468474
C     -0.85685974    -0.67338443     1.07270492
C      0.65339126    -0.67952340     1.19754209
C      1.43249080    -1.98337007     1.01339161
C      1.71915728    -2.32621731    -0.45810960
C      0.48702204    -2.10287309    -1.34118389
C      0.10197979    -0.61650433    -1.35761157
H      0.88773675     1.93216795    -0.43142537
H     -0.87477880     1.91114274    -0.58431165
H     -0.12761428     1.94154283     1.01842656
H     -1.43180042    -0.05477716     1.75457612
H     -1.33859740    -1.61354583     0.82064575
H      1.05447772    -0.01686873     1.95957012
H      2.37932098    -1.91946844     1.56027987
H      0.87526575    -2.81006835     1.47323444
H      2.53476405    -1.69127606    -0.83000681
H      2.06960278    -3.36152376    -0.53446425
H      0.68395339    -2.43579454    -2.36614676
H     -0.34854751    -2.71491399    -0.97584697
H     -0.83338816    -0.46759379    -1.91338310
H      0.87666926    -0.07015181    -1.91465317
      20
Molecule      12812 -1911.19366708   CC12CC1CCCO2
C     -0.01237192     1.49563316    -0.04631823
C     -0.00996538    -0.00916525     0.04795220
C     -0.86314705    -0.69369178     1.08275552
C      0.65736707    -0.70126494     1.21490018
C      1.43160598    -1.99743887     0.97826928
C      1.70854247    -2.22902538    -0.51627171
C      0.47217519    -1.90922553    -1.35085673
O      0.10636957    -0.54175821    -1.24899078
H      0.92098125     1.85432760    -0.49214296
H     -0.84120346     1.83705890    -0.67523853
H     -0.12218415     1.94643634     0.94368883
H     -1.44542869    -0.07807531     1.76034088
H     -1.33713194    -1.63502316     0.82307049
H      1.06813586    -0.04786604     1.97890117
H      2.37826599    -1.96537602     1.52653762
H      0.87194706    -2.84883557     1.38519038
H      2.52390711    -1.57783326    -0.85289937
H      2.02009095    -3.26377535    -0.69592525
H      0.65778467    -2.07746930    -2.41563479
H     -0.36680819    -2.56296052    -1.05856152
      20
Molecule      12813 -1912.23470529   CC12CC1CCOC2
C     -0.03932881     1.52996613     0.01181102
C     -0.00626742     0.01713011     0.02773341
C     -0.85885823    -0.72559043     1.02183484
C      0.64627490    -0.70367802     1.19334157
C      1.44632092    -1.98246402     0.95213714
C      1.63563033    -2.25933234    -0.54377007
O      0.44956707    -2.00555695    -1.28036120
C      0.17390666    -0.61860143    -1.34219127
H      0.88734467     1.94660590    -0.40106695
H     -0.87125419     1.90404840    -0.59791020
H     -0.16432185     1.93304479     1.02159778
H     -1.46697533    -0.14864969     1.71087571
H     -1.29932595    -1.66444783     0.70078760
H      1.01863241    -0.06904227     1.99232838
H      2.43275148    -1.90552740     1.42314838
H      0.93985321    -2.83313576     1.42303342
H      2.45381724    -1.63658026    -0.94339355
H      1.89392510    -3.30707891    -0.72269601
H     -0.73814107    -0.51407876    -1.94121383
H      0.98924957    -0.10054386    -1.87927313
      20
Molecule      12814 -1910.82343650   CC12CC1COCC2
C     -0.00380859     1.52013741     0.00198213
C     -0.02181883     0.00527246     0.02150578
C     -0.86845593    -0.67501815     1.06700565
C      0.64145739    -0.70991058     1.18253197
C      1.40145966    -2.00988764     0.92341852
O      1.69939959    -2.24667233    -0.44290551
C      0.55785173    -2.10984642    -1.26595532
C      0.12117306    -0.64406368    -1.34903832
H      0.93099091     1.89933838    -0.42732249
H     -0.83007150     1.91612621    -0.60112948
H     -0.10119637     1.93414214     1.01075975
H     -1.42325896    -0.04900870     1.75829194
H     -1.37278242    -1.60316657     0.81288126
H      1.07665674    -0.07895214     1.95184526
H      2.36919223    -1.98452089     1.43228429
H      0.83628819    -2.86681007     1.32877635
H      0.84063284    -2.47996353    -2.25578151
H     -0.26182605    -2.75036640    -0.89644257
H     -0.81491827    -0.56143294    -1.91716771
H      0.88712389    -0.09798043    -1.91374970
      18
Molecule      12815 -1723.28470157   CC12CC1COCO2
C      0.01061786     1.47999343    -0.05842883
C     -0.01736328    -0.02216473     0.04710117
C     -0.87452870    -0.69766927     1.08363418
C      0.64564445    -0.73066954     1.20349878
C      1.40222460    -2.01466603     0.88303539
O      1.68798306    -2.13957163    -0.50844107
C      0.54678273    -1.91964458    -1.27886481
O      0.11122098    -0.57997044    -1.24053167
H      0.95529813     1.81446299    -0.49799737
H     -0.80581467     1.83183457    -0.69757554
H     -0.10011179     1.93972959     0.92734295
H     -1.43378993    -0.07136097     1.77014202
H     -1.37176611    -1.62744799     0.82527813
H      1.09257178    -0.10721300     1.97113537
H      2.37304238    -2.02122284     1.38391435
H      0.84229990    -2.90087104     1.22226118
H      0.80772820    -2.12131690    -2.31970412
H     -0.26661891    -2.59961368    -0.96179891
      20
Molecule      12816 -1911.06753768   CC12CC1OCCC2
C     -0.00228527     1.50653346    -0.00029312
C     -0.03014056    -0.00946859     0.01320761
C     -0.85746163    -0.67060607     1.09953000
C      0.65133411    -0.71188072     1.16544922
O      1.28067915    -1.95107792     0.99528652
C      1.70875666    -2.23149395    -0.32942890
C      0.55367949    -2.10934008    -1.31966574
C      0.06734078    -0.65252005    -1.36577927
H      0.91021125     1.88352264    -0.47720689
H     -0.85868004     1.90864465    -0.55538531
H     -0.04513247     1.91780817     1.01321997
H     -1.39913427    -0.03272063     1.79064044
H     -1.34442186    -1.61417442     0.87816279
H      1.15208851    -0.09930590     1.91317027
H      2.52960905    -1.55586776    -0.62428478
H      2.10634068    -3.24995263    -0.29792372
H      0.87408654    -2.43038423    -2.31691612
H     -0.24876291    -2.78714623    -1.00540166
H     -0.89230465    -0.57487647    -1.89178028
H      0.78909517    -0.07013143    -1.95482609
      18
Molecule      12817 -1718.74906313   CC12CC1OCCO2
C     -0.00312092     1.46524751    -0.06118524
C     -0.03782187    -0.03847369     0.03959182
C     -0.86565169    -0.69078255     1.12716869
C      0.65359672    -0.73573427     1.18240586
O      1.26995422    -1.97391938     0.95829246
C      1.68652773    -2.14301074    -0.38957848
C      0.51564932    -1.92571281    -1.33349307
O      0.02900605    -0.59377833    -1.25077059
H      0.91257316     1.79577718    -0.56135906
H     -0.85851761     1.82559457    -0.64211044
H     -0.04546606     1.92351704     0.93047793
H     -1.40478231    -0.05310943     1.81966793
H     -1.34697557    -1.63728047     0.90811295
H      1.17367066    -0.13556529     1.92710021
H      2.50033109    -1.44478755    -0.63927488
H      2.06435581    -3.16629038    -0.47019879
H      0.81769598    -2.07465854    -2.37479713
H     -0.27986032    -2.64992435    -1.09915483
      18
Molecule      12818 -1724.55289821   CC12CC1OCOC2
C     -0.01385473     1.50101369    -0.00150448
C     -0.01142357    -0.01269056     0.01049031
C     -0.85170297    -0.73276606     1.04515032
C      0.65297666    -0.73698480     1.16042671
O      1.32100147    -1.95147749     0.93531428
C      1.65142394    -2.16098373    -0.41374350
O      0.54378947    -2.02396558    -1.26142332
C      0.15549837    -0.65915095    -1.35567330
H      0.90288732     1.89950974    -0.45153502
H     -0.86443485     1.88970101    -0.57461992
H     -0.09153872     1.90413546     1.01277585
H     -1.43048650    -0.13662351     1.74285833
H     -1.29656529    -1.67990318     0.76049014
H      1.12249981    -0.15135962     1.94715230
H      2.44800505    -1.46129905    -0.72847364
H      2.00005841    -3.19263197    -0.49065773
H     -0.77877868    -0.64181683    -1.92615178
H      0.91491045    -0.10000317    -1.92893449
      20
Molecule      12819 -1922.17320026   CC12CCCCC1O2
C      0.04734276     1.53625498    -0.04844054
C     -0.03029727     0.03126573     0.06682645
C     -1.26284212    -0.62095826    -0.53694069
C     -1.28972645    -2.14070923    -0.33134959
C     -1.09969199    -2.48742529     1.14970032
C      0.26988324    -2.02584883     1.67787718
C      0.70122251    -0.67210274     1.14012188
O      1.20045259    -0.65757658    -0.20836988
H      0.98036134     1.90947850     0.38146124
H      0.00953292     1.84344742    -1.09969015
H     -0.79200974     2.01315532     0.46930200
H     -2.15187774    -0.16709229    -0.07766453
H     -1.30587290    -0.37397689    -1.60543854
H     -2.24027882    -2.54255316    -0.69764247
H     -0.49268001    -2.59982709    -0.92614354
H     -1.89521049    -1.99975710     1.72930001
H     -1.21402539    -3.56425805     1.31308321
H      0.25708275    -1.98900182     2.77304755
H      1.04602948    -2.75035923     1.40124299
H      1.29909528    -0.06457982     1.82189719
      19
Molecule      12820 -1788.94603739   CC12CCOCC1N2
C     -0.02689120     1.52213844     0.00854403
C      0.00605545     0.01014491     0.03157133
C     -1.22507083    -0.67254406    -0.54650214
C     -1.28077706    -2.16577789    -0.21248470
O     -1.10318616    -2.37964523     1.17280546
C      0.20661203    -2.05849819     1.60855042
C      0.72623670    -0.71149338     1.11979024
N      1.33354462    -0.57842818    -0.22268236
H      0.90653175     1.93150979     0.40230520
H     -0.15061486     1.89160728    -1.01622438
H     -0.86017711     1.90581159     0.60771379
H     -2.11721797    -0.19078543    -0.12894250
H     -1.26275643    -0.52681624    -1.63440754
H     -2.26065037    -2.57818206    -0.46879771
H     -0.52825859    -2.73191845    -0.79062031
H      0.16285070    -2.06111909     2.70161956
H      0.90823760    -2.85630968     1.30513382
H      1.24422108    -0.12696367     1.87748858
H      1.24862166    -1.45981161    -0.72660801
      18
Molecule      12821 -1729.77754204   CC12CCOCC1O2
C      0.01031805     1.52811580    -0.01013919
C     -0.03655489     0.02152646     0.06879306
C     -1.26108054    -0.65702469    -0.51959055
C     -1.23036285    -2.16515710    -0.26041298
O     -1.06076446    -2.43029244     1.12259348
C      0.22149928    -2.06641718     1.59859222
C      0.69836134    -0.70654234     1.11834046
O      1.20215160    -0.64672750    -0.22644002
H      0.94298108     1.90803846     0.41444002
H     -0.05119246     1.85932803    -1.05279016
H     -0.82994837     1.97350322     0.53289896
H     -2.15899142    -0.22555225    -0.06133746
H     -1.31402284    -0.45705003    -1.59740832
H     -2.17892862    -2.62690011    -0.54716461
H     -0.42421756    -2.63011543    -0.84641399
H      0.14905839    -2.06576802     2.69106006
H      0.97253851    -2.82036318     1.30836587
H      1.29392383    -0.13917563     1.83472614
      19
Molecule      12822 -1783.74837645   CC12CN1CCOC2
C      0.01088988     1.53224648     0.02006530
C     -0.06887779     0.02164634     0.01990070
C     -0.88115275    -0.69624504     1.03535908
N      0.58049824    -0.64847951     1.16287551
C      1.30075474    -1.91385300     0.93214148
C      1.49946652    -2.25041863    -0.54682827
O      0.31325153    -2.00874740    -1.28627493
C      0.06365253    -0.61918461    -1.35519659
H      0.96539157     1.87600068    -0.39467354
H     -0.79448331     1.96786994    -0.58326978
H     -0.07251679     1.91799155     1.03868695
H     -1.43562167    -0.14306060     1.79029900
H     -1.32796550    -1.64207427     0.73486414
H      2.28072766    -1.84567971     1.42096425
H      0.75144706    -2.72356517     1.42550522
H      2.32451334    -1.65395158    -0.97079973
H      1.74915583    -3.30780541    -0.67399393
H     -0.85980554    -0.48976615    -1.92962374
H      0.87744764    -0.12032787    -1.91089421
      19
Molecule      12823 -1788.70821130   CC12COCCC1N2
C     -0.00738021     1.51572230    -0.02282573
C      0.00681530     0.00416568     0.03539011
C     -1.21599063    -0.68097274    -0.58488663
O     -1.77298389    -1.72931031     0.18819043
C     -0.80444967    -2.66528292     0.61460334
C      0.14697149    -2.03424674     1.63554367
C      0.70030608    -0.71190680     1.14271865
N      1.34098564    -0.60187883    -0.17940789
H      0.92699526     1.91962900     0.37435288
H     -0.11018681     1.86710992    -1.05649580
H     -0.84291726     1.92393709     0.55667610
H     -2.02170362     0.04826864    -0.70908797
H     -0.95402593    -1.05477244    -1.59159323
H     -1.35169335    -3.49909228     1.06287032
H     -0.24918969    -3.06741554    -0.25185794
H     -0.40617376    -1.85491656     2.56507584
H      0.96170927    -2.73013962     1.87397270
H      1.19418728    -0.11333185     1.90690799
H      1.25213128    -1.48019946    -0.68753066
      18
Molecule      12824 -1728.93981690   CC12COCCC1O2
C      0.01289981     1.52403081    -0.03408868
C     -0.01714987     0.01767957     0.06651226
C     -1.24745798    -0.65649490    -0.52250290
O     -1.29560394    -2.04730912    -0.29528295
C     -1.17007572    -2.36915296     1.07767594
C      0.23744491    -2.06471798     1.60249429
C      0.71361555    -0.70358474     1.12611282
O      1.21492526    -0.65081541    -0.21799581
H      0.94049899     1.91478035     0.39100002
H     -0.04111300     1.84305918    -1.08119390
H     -0.83276352     1.97257158     0.49798758
H     -2.14599919    -0.16403118    -0.10915128
H     -1.25947200    -0.52039879    -1.60947400
H     -1.91731943    -1.80719109     1.66426782
H     -1.40460901    -3.43329237     1.16865385
H      0.23687657    -2.10012589     2.69778812
H      0.94638788    -2.82135781     1.24952140
H      1.30385969    -0.11947827     1.83328100
      20
Molecule      12825 -1916.06000301   OC12CC1CCCC2
O     -0.05072480     1.40369942     0.04893159
C      0.00827853    -0.00009400    -0.02656786
C     -0.49830170    -0.63052426    -1.29737729
C     -1.33661363    -0.67242840    -0.02699784
C     -1.55435810    -1.99565164     0.70802705
C     -0.40929042    -2.35884156     1.66963994
C      0.96713254    -2.11056568     1.04120764
C      1.15993730    -0.61471275     0.74891504
H      0.70167787     1.75403899    -0.44142616
H     -0.81570687     0.04365296    -2.08521764
H     -0.05286926    -1.55948911    -1.64160367
H     -2.17355814     0.01797214    -0.01912249
H     -2.49466122    -1.94888459     1.26703884
H     -1.67966935    -2.80227537    -0.02589762
H     -0.49060400    -1.75090726     2.58045375
H     -0.50793387    -3.40446411     1.98145741
H      1.76228519    -2.45353911     1.71175690
H      1.06840680    -2.69812753     0.11890935
H      2.10609668    -0.44299340     0.21706927
H      1.23049172    -0.07144136     1.69987170
      18
Molecule      12826 -1724.90932358   OC12CC1CCOC2
O     -0.05272494     1.40463592     0.04353626
C     -0.00646509     0.00498177    -0.02626531
C     -0.46597563    -0.67579664    -1.28451324
C     -1.33528156    -0.69842776    -0.03579634
C     -1.50567448    -2.00115648     0.74300000
C     -0.29568024    -2.28435560     1.64137699
O      0.93113938    -2.00923549     0.97957574
C      1.11104080    -0.61831250     0.79409072
H      0.65171696     1.75250148    -0.51487452
H     -0.78431414    -0.04248241    -2.10520105
H      0.02493442    -1.60175211    -1.56816920
H     -2.19390325    -0.03620581    -0.06434256
H     -2.40448173    -1.95264529     1.36723042
H     -1.65110220    -2.83426332     0.04564869
H     -0.35790225    -1.67990471     2.56130981
H     -0.25874672    -3.33787538     1.93286801
H      2.08186292    -0.49569449     0.29886895
H      1.15366085    -0.09690052     1.76517762
      18
Molecule      12827 -1724.11426909   OC12CC1COCC2
O     -0.05923333     1.38950752     0.09333714
C      0.01414667    -0.00839523    -0.01588472
C     -0.48985487    -0.62374489    -1.29475198
C     -1.31626780    -0.70287684    -0.01928247
C     -1.45644392    -2.02979403     0.72545251
O     -0.40742004    -2.29336583     1.64309967
C      0.86966196    -2.12750593     1.06180140
C      1.14516787    -0.64771227     0.76806643
H      0.69844408     1.76041521    -0.37321357
H     -0.82671402     0.06112678    -2.06469686
H     -0.03278118    -1.53831372    -1.66274034
H     -2.17770136    -0.04556699     0.02242764
H     -2.37249457    -2.02903428     1.32214313
H     -1.53026674    -2.86013859     0.00268839
H      1.59429298    -2.51362755     1.78421505
H      0.95984789    -2.73595405     0.14520124
H      2.10383906    -0.53906056     0.24266183
H      1.22572061    -0.11164463     1.71993722
      18
Molecule      12828 -1724.30942453   OC12CC1OCCC2
O     -0.04910717     1.37574277     0.10956784
C      0.02614428    -0.02213104    -0.01696391
C     -0.53143334    -0.61189235    -1.29450466
C     -1.31055263    -0.70478428     0.00433376
O     -1.46390087    -1.96537991     0.58863623
C     -0.51861634    -2.27078532     1.60544447
C      0.91272099    -2.12878974     1.09173734
C      1.18771468    -0.66119374     0.72561105
H      0.62256937     1.75876466    -0.46613727
H     -0.88262413     0.08560419    -2.04697433
H     -0.10860240    -1.53702772    -1.67177874
H     -2.18340351    -0.06633701     0.11557397
H     -0.66999942    -1.62014033     2.48234866
H     -0.73609896    -3.29958322     1.90570250
H      1.62294649    -2.46423193     1.85509649
H      1.04000415    -2.78461969     0.22239348
H      2.11931680    -0.56460650     0.15347053
H      1.31789735    -0.08146341     1.64738007
      16
Molecule      12829 -1536.69978103   OC12CC1OCOC2
O     -0.03880323     1.37036835     0.09989735
C      0.01549628    -0.02494383    -0.00606024
C     -0.49675587    -0.67242518    -1.27107262
C     -1.31137317    -0.73063819     0.00539115
O     -1.43300080    -1.96946783     0.65060771
C     -0.42014742    -2.19800824     1.59855990
O      0.86378411    -2.04284124     1.05491600
C      1.13548590    -0.67254199     0.79283196
H      0.58897939     1.74116757    -0.53046562
H     -0.84375219    -0.01666097    -2.06201950
H     -0.03539326    -1.60184874    -1.58644755
H     -2.20504800    -0.11716773     0.07283709
H     -0.54288699    -1.52061127     2.46279785
H     -0.51909910    -3.23888656     1.91174654
H      2.09287064    -0.64107798     0.26213098
H      1.24027005    -0.11190738     1.73516178
      20
Molecule      12830 -1959.13852806   CC12CCC1=CCC2
C     -0.10480678     1.57298662    -0.14243380
C     -0.04452272     0.04610349    -0.03611118
C      1.15377065    -0.55920348    -0.86421105
C      2.00217308    -0.61734560     0.46276448
C      0.67402590    -0.50529072     1.17425759
C     -0.12822385    -1.09357680     2.05408876
C     -1.57827616    -0.91714145     1.60437776
C     -1.44028243    -0.61162541     0.07602766
H      0.88392268     2.02861786    -0.02272728
H     -0.49385135     1.87643497    -1.12150389
H     -0.76050892     1.99686221     0.62581018
H      0.93108377    -1.56055403    -1.24069296
H      1.55375027     0.05599829    -1.67532344
H      2.60450076    -1.50861413     0.65301070
H      2.64152894     0.26529243     0.56785077
H      0.15812027    -1.69426924     2.91010593
H     -2.17367090    -1.81804657     1.78896682
H     -2.08651204    -0.10112079     2.13763828
H     -2.25327906     0.01348189    -0.30732847
H     -1.45975961    -1.55617029    -0.47899553
      18
Molecule      12831 -1770.04670720   CC12CCC1=CCO2
C     -0.06384485     1.64033956    -0.19088882
C     -0.04167282     0.13233536     0.03391634
C      1.07178680    -0.60414684    -0.81202395
C      1.97938330    -0.61141014     0.47870737
C      0.67905141    -0.42096271     1.22752355
C     -0.16447670    -1.06271586     2.02547054
C     -1.56288064    -0.87713690     1.45301090
O     -1.36972962    -0.37200731     0.11868592
H      0.94813483     2.05699154    -0.21673026
H     -0.54820456     1.86466571    -1.14669345
H     -0.62477905     2.14038333     0.60398621
H      0.75177088    -1.61179062    -1.08100619
H      1.46025665    -0.07906704    -1.68872681
H      2.55548613    -1.51134564     0.69937678
H      2.64589984     0.25565030     0.50493135
H      0.05447071    -1.74444694     2.83780860
H     -2.09727594    -1.83456988     1.39308235
H     -2.19675287    -0.18519126     2.03100955
      18
Molecule      12832 -1768.20998698   CC12CCC=C1CO2
C     -0.10184431     1.61124005    -0.11973333
C      0.04265239     0.10256462     0.01199357
C      0.74743174    -0.57911570    -1.17742645
C      2.17785109    -0.85992107    -0.60507354
C      1.90559522    -1.07187283     0.88643419
C      0.75908787    -0.47921880     1.19453580
C     -0.57584825    -0.66547251     1.86735985
O     -1.20973740    -0.46826705     0.56689303
H      0.84120770     2.06682405    -0.44027797
H     -0.86546340     1.84512781    -0.86911942
H     -0.40245830     2.06927042     0.82676749
H      0.24732585    -1.52971716    -1.38496899
H      0.75584507     0.01710116    -2.09488680
H      2.63569415    -1.74560205    -1.05725577
H      2.86273164    -0.02365163    -0.80092986
H      2.50816233    -1.71760630     1.51435107
H     -0.78243714    -1.65175541     2.29571811
H     -0.88167003     0.11278058     2.57890671
      17
Molecule      12833 -1658.60730060   CC12COC1=NCC2
C     -0.12716696     1.55420266    -0.09377609
C     -0.08665901     0.02515603    -0.09506514
C      1.12314775    -0.54196722    -0.90955350
O      1.85502407    -0.81107212     0.35715937
C      0.66722771    -0.63178739     1.01403163
N      0.09481262    -1.17285606     1.99868736
C     -1.34985226    -0.89334884     1.71671857
C     -1.45036096    -0.64751911     0.16192080
H      0.87398838     1.97938483     0.02630168
H     -0.54473334     1.92643330    -1.03561365
H     -0.75214596     1.93091185     0.72140615
H      0.94566004    -1.48457023    -1.43385195
H      1.67443942     0.16468790    -1.53219978
H     -1.93978923    -1.75742624     2.03213394
H     -1.70588237    -0.02858149     2.29144638
H     -2.31195580    -0.03988731    -0.12747587
H     -1.52213282    -1.61349582    -0.34823170
      18
Molecule      12834 -1773.00039427   OC12CCC1=CCC2
O      0.11129044     1.44588293     0.01262432
C      0.08362552     0.02221883    -0.01880683
C      0.19700234    -0.58969756     1.42865568
C     -1.37915873    -0.61108691     1.49459005
C     -1.32825394    -0.49825910    -0.01169710
C     -1.68687493    -1.05215922    -1.16342311
C     -0.56811454    -0.87162055    -2.18883900
C      0.68870669    -0.57403972    -1.30720481
H      1.01357314     1.71149707     0.22141966
H      0.61865862    -1.59757446     1.42802183
H      0.70841470     0.02904626     2.17125321
H     -1.86613002    -1.48892886     1.92480381
H     -1.76167678     0.28945206     1.98305918
H     -2.58229690    -1.62921292    -1.36697363
H     -0.43270923    -1.77293953    -2.79652916
H     -0.77746919    -0.05344881    -2.89042985
H      1.39800460     0.10597507    -1.78808866
H      1.21044399    -1.51252699    -1.09242273
      16
Molecule      12835 -1539.17907095   OC12CNC1=NCC2
O     -0.31040761     1.46158350    -0.15173666
C     -0.08062125     0.07037987    -0.10103907
C      1.16506088    -0.41211773    -0.94109860
N      1.92713076    -0.48730229     0.36199169
C      0.71487362    -0.48373752     1.05308137
N      0.13934470    -1.04986053     2.02967071
C     -1.31477185    -0.87928546     1.71043896
C     -1.40137709    -0.66055894     0.15393835
H      0.51267979     1.91242268     0.06938309
H      1.03636855    -1.38742081    -1.42175330
H      1.57071594     0.31622781    -1.64723199
H      2.61484674    -1.21168928     0.53493849
H     -1.84900937    -1.77910358     2.02630763
H     -1.74045127    -0.03207414     2.26186256
H     -2.26750599    -0.07662025    -0.16397616
H     -1.42355910    -1.63188718    -0.34885429
      15
Molecule      12836 -1470.21829034   OC12COC1=NCC2
O     -0.20209763     1.40827841    -0.10638243
C     -0.07884210     0.00202162    -0.10489049
C      1.14237355    -0.53851308    -0.92350023
O      1.86127215    -0.82818988     0.35253883
C      0.67444859    -0.64395442     1.01492356
N      0.09210815    -1.15432754     2.00815201
C     -1.35204412    -0.85967950     1.71416945
C     -1.44939098    -0.62821224     0.15619558
H      0.64347735     1.79785768     0.14442653
H      0.99545428    -1.46750301    -1.47870713
H      1.67947717     0.20507055    -1.51511921
H     -1.94657692    -1.71773751     2.03598053
H     -1.69483056     0.01515217     2.27794680
H     -2.27488810     0.01937955    -0.14470345
H     -1.54874449    -1.59375519    -0.34778910
      18
Molecule      12837 -1785.63153237   CC12CC=CC1CO2
C      0.19825412     1.40288335    -0.23256638
C     -0.08359175    -0.05469330     0.07498457
C     -1.57845380    -0.43135933     0.16103958
C     -1.63548499    -1.39388855     1.32307944
C     -0.46080519    -1.53709559     1.93879187
C      0.62557687    -0.72741026     1.29174718
C      1.45555850    -1.46374260     0.21419052
O      0.62897392    -0.93647875    -0.84151918
H      1.27477501     1.59664404    -0.25598579
H     -0.21571065     1.67200784    -1.21028586
H     -0.25639375     2.05405384     0.52173227
H     -2.22403818     0.44275699     0.32228854
H     -1.89236639    -0.88897301    -0.78483475
H     -2.55128380    -1.89856488     1.61239608
H     -0.27999934    -2.17811488     2.79514508
H      1.19230895    -0.09525303     1.98059143
H      2.49656622    -1.12384779     0.12611875
H      1.43580065    -2.55910590     0.24747264
      20
Molecule      12838 -1970.66901455   CC12CCC1C=CC2
C     -0.28320005     1.45721413     0.17036485
C      0.08663542    -0.00457150    -0.03554599
C     -1.09405244    -1.00086742     0.21521189
C     -0.44472784    -1.44984494     1.55279230
C      0.86020033    -0.70418559     1.14422498
C      1.89171517    -1.53378289     0.43216250
C      1.91033504    -1.31569333    -0.88367866
C      0.90393718    -0.27609868    -1.31976190
H      0.61009421     2.09208729     0.19144022
H     -0.93028523     1.81854431    -0.63800760
H     -0.82057537     1.60699533     1.11366890
H     -2.08733551    -0.54909788     0.28745772
H     -1.13417385    -1.80039708    -0.52918995
H     -0.92300218    -1.00219778     2.42838566
H     -0.35811125    -2.52655076     1.72002214
H      1.29704859    -0.06520378     1.92067808
H      2.53903987    -2.23121803     0.95498819
H      2.57890948    -1.80534459    -1.58454387
H      0.26534479    -0.62705345    -2.14160681
H      1.40582230     0.62979171    -1.69074881
      17
Molecule      12839 -1679.88426416   CC12CCC1N=CO2
C     -0.12924096     1.53994689     0.15397869
C      0.06021628     0.04692512     0.02830380
C     -1.17436148    -0.88026011     0.19099734
C     -0.46727715    -1.61877507     1.37138564
C      0.81365030    -0.77625944     1.12566489
N      1.87991364    -1.48496721     0.40589469
C      1.77569735    -1.12247803    -0.80599848
O      0.81569043    -0.24253838    -1.18354611
H      0.83713192     2.05312190     0.16359059
H     -0.71975906     1.93108754    -0.68095795
H     -0.65591108     1.77735381     1.08358723
H     -2.10077631    -0.36207808     0.45063532
H     -1.35631022    -1.49465510    -0.69296895
H     -0.93000886    -1.43784079     2.34460419
H     -0.32150921    -2.69286683     1.24463943
H      1.22266176    -0.24836823     1.99163756
H      2.41566955    -1.45697112    -1.61571296
      18
Molecule      12840 -1782.30133962   CC12COC1C=CC2
C     -0.22234320     1.52545873     0.03618588
C      0.07014501     0.03514219    -0.03434767
C     -1.09577113    -0.88695611     0.40990548
O     -0.39860581    -1.30299232     1.60232156
C      0.80665460    -0.61145511     1.17574305
C      1.83898499    -1.50941881     0.55440314
C      1.83800384    -1.41338072    -0.77604485
C      0.83074408    -0.41596446    -1.30115894
H      0.70066335     2.11123890    -0.03902892
H     -0.88131882     1.83784124    -0.78235365
H     -0.71283851     1.78882433     0.97911562
H     -2.04046644    -0.38298236     0.64858130
H     -1.29986951    -1.72994994    -0.26394903
H      1.18678679     0.03025903     1.97975419
H      2.47971486    -2.15958428     1.13928233
H      2.48922689    -1.97443753    -1.43898126
H      0.16227535    -0.85867980    -2.05151761
H      1.32747600     0.42824864    -1.79924912
      18
Molecule      12841 -1784.74737153   OC12CCC1C=CC2
O     -0.07800989     1.32955302    -0.32034545
C      0.01265093    -0.03200019     0.04356718
C      0.39743432    -0.99116388    -1.12947167
C     -1.06850627    -1.50866916    -1.19311939
C     -1.38914148    -0.71812539     0.11315518
C     -1.32334353    -1.50379786     1.39143671
C     -0.19764917    -1.28478379     2.07400383
C      0.71269416    -0.28487713     1.39950999
H      0.81416293     1.65229823    -0.48851832
H      0.75083717    -0.47263855    -2.02421275
H      1.12843968    -1.75462374    -0.85057319
H     -1.61803826    -1.13683368    -2.06096896
H     -1.19766263    -2.59201506    -1.13564333
H     -2.25326379    -0.04973573     0.05489758
H     -2.11588878    -2.17700514     1.70241994
H      0.05179145    -1.74616921     3.02393154
H      1.73757607    -0.66076731     1.27907035
H      0.77965000     0.64996002     1.97296060
      16
Molecule      12842 -1595.18178102   OC12COC1C=CC2
O      0.01746679     1.39181527    -0.17313195
C      0.03034879     0.00156259     0.04324953
C      0.23037470    -0.87723517    -1.21997471
O     -1.12057318    -1.37748641    -1.15323070
C     -1.38077241    -0.63364499     0.07105625
C     -1.39049705    -1.48512715     1.30702148
C     -0.24077106    -1.39010388     1.97748311
C      0.74829524    -0.44253883     1.33735249
H      0.92878923     1.69850553    -0.23167329
H      0.40742154    -0.29734500    -2.13363079
H      0.97362051    -1.68096442    -1.13850359
H     -2.23974069     0.03455497    -0.04774843
H     -2.23393123    -2.10491567     1.58826633
H     -0.01212881    -1.92063272     2.89626019
H      1.71712094    -0.92187211     1.14545432
H      0.94276054     0.42950357     1.97552075
      20
Molecule      12843 -1970.95390385   CC12CCC1CC=C2
C     -0.11414977     1.53939739     0.01245178
C     -0.01135621     0.01766234     0.00312131
C     -1.29868025    -0.77167747     0.40406398
C     -0.43528633    -1.68309120     1.31769594
C      0.77558243    -0.71799295     1.14995903
C      2.05211530    -1.31744310     0.53195396
C      1.77277317    -1.22783986    -0.95309328
C      0.67565381    -0.52254444    -1.22902940
H      0.87039020     2.00515398    -0.10622094
H     -0.75069993     1.89635665    -0.80632612
H     -0.55002222     1.89921189     0.95101982
H     -1.99964099    -0.14878552     0.96856880
H     -1.84785530    -1.26024538    -0.40565677
H     -0.80033418    -1.82758038     2.33722555
H     -0.24349780    -2.66673149     0.88030607
H      0.96529197    -0.11070377     2.03790189
H      2.95912590    -0.75723401     0.79942604
H      2.22234386    -2.34959493     0.86610186
H      2.41864782    -1.68605222    -1.69530010
H      0.29765262    -0.32321415    -2.22781550
      17
Molecule      12844 -1678.99194570   CC12CCC1OC=N2
C     -0.08457410     1.52607490     0.07933727
C      0.03798219     0.01492565     0.01661678
C     -1.24374586    -0.82949325     0.29048757
C     -0.46733515    -1.65964522     1.36107612
C      0.77746735    -0.76800515     1.15307745
O      1.87839903    -1.42633375     0.48884475
C      1.69487357    -1.15925622    -0.83098821
N      0.74321162    -0.41204221    -1.20939609
H      0.90103714     1.99918873     0.02355315
H     -0.68198443     1.89175353    -0.76162268
H     -0.56850557     1.84239456     1.00933841
H     -2.07249807    -0.24459728     0.69802503
H     -1.59929319    -1.38632807    -0.57825561
H     -0.88621304    -1.62357677     2.36925271
H     -0.28676947    -2.70387467     1.09780459
H      1.17289270    -0.23733860     2.02065798
H      2.42249172    -1.62957294    -1.48373187
      18
Molecule      12845 -1783.57832139   CC12COC1CC=C2
C     -0.14811967     1.55212191     0.00128291
C      0.00409149     0.03807462    -0.02579750
C     -1.20764280    -0.81007874     0.44656073
O     -0.37929807    -1.56308326     1.35384222
C      0.75951047    -0.70315497     1.11970478
C      1.95038065    -1.45180703     0.50591584
C      1.70821574    -1.30634037    -0.98008615
C      0.67734114    -0.50883952    -1.26028520
H      0.81890336     2.04813887    -0.13272043
H     -0.80841144     1.89469615    -0.80400914
H     -0.57707892     1.89090579     0.95012897
H     -1.97783624    -0.23437837     0.97962971
H     -1.68839061    -1.45018428    -0.30242685
H      1.00993406    -0.12324688     2.01590379
H      2.91669380    -1.02528022     0.80720350
H      1.94419135    -2.49635533     0.83943945
H      2.32408824    -1.80552501    -1.72079260
H      0.32978886    -0.26375648    -2.25911441
      18
Molecule      12846 -1785.13830993   CC12OCC1CC=C2
C     -0.20765224     1.49947598     0.04723390
C      0.02720438     0.00331548     0.00689979
O     -1.19688517    -0.72757662     0.33026521
C     -0.49726239    -1.54094039     1.29403433
C      0.80590476    -0.72831344     1.14153626
C      2.01090724    -1.43602302     0.49864877
C      1.73942500    -1.28890580    -0.98351331
C      0.68686365    -0.51529239    -1.24803330
H      0.72773613     2.04419324    -0.11813256
H     -0.91631307     1.79294294    -0.73486937
H     -0.62647003     1.79765852     1.01260437
H     -0.98158730    -1.50680023     2.27681353
H     -0.41838534    -2.58851940     0.97232721
H      1.06003794    -0.12398102     2.01319857
H      2.96401990    -0.96790851     0.77852242
H      2.08836596    -2.48797341     0.80312239
H      2.35841175    -1.77215855    -1.73269048
H      0.31354343    -0.27216437    -2.23701875
      18
Molecule      12847 -1787.00075803   OC12CCC1CC=C2
O      0.17983790     1.38686982    -0.16767707
C      0.06372486    -0.01530950    -0.03707533
C      0.30829099    -0.74628788    -1.37551219
C     -0.90723002    -1.66373247    -1.06734324
C     -1.34731614    -0.70279319     0.07844199
C     -1.45748878    -1.30094109     1.49001419
C     -0.03252063    -1.22166155     1.99838322
C      0.78073062    -0.55928269     1.17374777
H      0.06550914     1.77472084     0.70717046
H      0.11591251    -0.06493167    -2.20841852
H      1.28295037    -1.21912549    -1.51996046
H     -1.62208311    -1.80711512    -1.87993802
H     -0.61217271    -2.64670273    -0.68971639
H     -2.17786009    -0.05419516    -0.20459922
H     -2.14408529    -0.74791897     2.14575677
H     -1.82625935    -2.33452528     1.46786525
H      0.27139995    -1.67108393     2.93864691
H      1.83883502    -0.37910102     1.33546030
      16
Molecule      12848 -1598.13044801   OC12COC1CC=C2
O      0.19367084     1.39188500    -0.22017258
C      0.07314763     0.00630460    -0.02285712
C      0.21427171    -0.80043513    -1.32709637
O     -0.97006883    -1.56503512    -1.01907064
C     -1.32115688    -0.69388474     0.08183122
C     -1.38210953    -1.43062169     1.42384931
C      0.03109695    -1.29290433     1.94957284
C      0.80805930    -0.53415109     1.17473247
H      0.16335114     1.81942218     0.64258570
H      0.08359076    -0.17270901    -2.21805008
H      1.10035482    -1.43395215    -1.44204310
H     -2.19802546    -0.08026300    -0.15061047
H     -2.12006357    -1.00509800     2.11669795
H     -1.66473673    -2.47682359     1.25932832
H      0.35836751    -1.78259282     2.86099188
H      1.85497580    -0.30928535     1.34978809
      22
Molecule      12849 -2101.20729936   CC12CCC1CCC2
C     -0.03473003     1.48030332    -0.03851803
C     -0.01030110    -0.04294041    -0.02095198
C     -1.31888722    -0.75291226     0.43741722
C     -0.48437316    -1.65793475     1.38500177
C      0.76169804    -0.75103078     1.14922794
C      2.04686283    -1.38228653     0.56860535
C      2.12431681    -0.84763633    -0.88060309
C      0.65351007    -0.63888335    -1.28482242
H      0.95827043     1.89791651    -0.24315570
H     -0.71619337     1.85477412    -0.81211889
H     -0.37097107     1.88298485     0.92339032
H     -1.98296358    -0.07749365     0.98512332
H     -1.90635208    -1.24965756    -0.34036287
H     -0.84139931    -1.73697316     2.41465911
H     -0.34132841    -2.67183164     0.99928802
H      0.96346485    -0.09458375     2.00003899
H      2.94220748    -1.13432511     1.14631067
H      1.96677381    -2.47570953     0.56598764
H      2.65262673     0.11346130    -0.89560535
H      2.66446525    -1.51726328    -1.55675913
H      0.20120205    -1.60768484    -1.53069037
H      0.53617751     0.00203953    -2.16474976
      20
Molecule      12850 -1917.81075443   CC12CCC1CCO2
C     -0.21058623     1.57460831     0.20681069
C      0.10348641     0.10274244     0.04266093
C     -1.09743685    -0.89316203     0.14736953
C     -0.38780625    -1.63211740     1.31682021
C      0.83209917    -0.67263254     1.19820787
C      2.08959054    -1.23560417     0.52634073
C      1.71227931    -1.21149805    -0.96430561
O      0.89651936    -0.05964265    -1.12861455
H      0.71214896     2.15808584     0.28426355
H     -0.77545841     1.94288893    -0.65603221
H     -0.81000447     1.74648438     1.10604481
H     -2.04980978    -0.42383842     0.40688543
H     -1.24149563    -1.48399379    -0.76039916
H     -0.91094659    -1.56394030     2.27334359
H     -0.16004956    -2.68621177     1.13268437
H      1.05678932    -0.09874018     2.09929713
H      2.94200056    -0.57227195     0.70465469
H      2.35886303    -2.23600172     0.87809178
H      2.56845184    -1.11541273    -1.63752251
H      1.16366212    -2.12564342    -1.24381063
      20
Molecule      12851 -1913.88380018   CC12CCC1COC2
C     -0.24033952     1.51349452     0.10571790
C      0.03587724     0.02303708    -0.00527906
C     -1.17701915    -0.92172847     0.26837182
C     -0.41340600    -1.58303899     1.44763633
C      0.82420729    -0.68982990     1.16068639
C      1.98264561    -1.38030290     0.43917040
O      1.54292595    -1.56293538    -0.90375597
C      0.85032473    -0.36966036    -1.24638005
H      0.68875320     2.09483386     0.09104742
H     -0.86467412     1.86306044    -0.72571451
H     -0.76988174     1.75171195     1.03408597
H     -2.09316032    -0.39708499     0.55268379
H     -1.41017861    -1.59890289    -0.55765728
H     -0.86595336    -1.41210314     2.42719864
H     -0.23215251    -2.65566623     1.33680898
H      1.15888256    -0.06098048     1.98862459
H      2.88536466    -0.74650401     0.46464597
H      2.23883767    -2.36442199     0.84283704
H      0.23719844    -0.57948523    -2.12815485
H      1.56597978     0.43192482    -1.50106538
      20
Molecule      12852 -1915.36723256   CC12CCC1OCC2
C     -0.05321506     1.58669166    -0.10464399
C      0.00920588     0.06974540    -0.01144980
C     -1.31409783    -0.62953151     0.44851612
C     -0.59374389    -1.19369981     1.70514985
C      0.74225266    -0.55512002     1.22892289
O      1.72385903    -1.45694660     0.75202397
C      1.34916728    -1.85371011    -0.56345957
C      0.71439783    -0.60797486    -1.19813355
H      0.94747077     2.01664501    -0.22653153
H     -0.66096016     1.90648114    -0.95931915
H     -0.49912230     2.02385297     0.79573104
H     -2.12930913     0.06635127     0.66263894
H     -1.69079585    -1.38710582    -0.24496337
H     -0.96067589    -0.79449259     2.65393756
H     -0.55233119    -2.28268214     1.78398924
H      1.23100794     0.12051661     1.93587752
H      2.24880074    -2.20434405    -1.07607281
H      0.63036351    -2.68824474    -0.53151161
H      0.03227623    -0.85179205    -2.01824825
H      1.49794737     0.04910609    -1.59117772
      18
Molecule      12853 -1731.76298200   CC12CCC1OCO2
C     -0.20195346     1.57340212     0.18187949
C      0.09431798     0.09833103     0.03172786
C     -1.10258656    -0.90174120     0.15153511
C     -0.37271042    -1.64275695     1.30990149
C      0.84175537    -0.68127451     1.16533541
O      1.99705833    -1.21360632     0.54350387
C      1.72730704    -1.21733269    -0.84238579
O      0.91883613    -0.09725156    -1.11315876
H      0.72846917     2.14503133     0.24660445
H     -0.77132754     1.93887673    -0.67887221
H     -0.79309300     1.75943904     1.08378293
H     -2.05014491    -0.43236022     0.42630939
H     -1.25942514    -1.49141405    -0.75454578
H     -0.87185032    -1.57286423     2.27918537
H     -0.12452037    -2.69014127     1.12405760
H      1.15724332    -0.14229826     2.06085629
H      2.66852377    -1.12468875    -1.39136634
H      1.21294481    -2.15062098    -1.13465136
      20
Molecule      12854 -1919.73093341   CC12CCCC1CO2
C     -0.10699058     1.54916284     0.11999826
C      0.00337868     0.03824658     0.07097967
C     -1.31796055    -0.71811520    -0.10255387
C     -1.01706105    -2.13966017     0.40543517
C     -0.07250804    -1.90730488     1.60447386
C      0.80019085    -0.71569552     1.18519391
C      1.81948934    -0.99282910     0.06530546
O      0.97528719    -0.38653619    -0.93308766
H      0.87684615     2.00785198     0.25596563
H     -0.53057400     1.93164422    -0.81493024
H     -0.75543735     1.86709903     0.94352410
H     -2.09098234    -0.24579522     0.51701930
H     -1.65715841    -0.68778667    -1.14218856
H     -1.91622504    -2.69969588     0.67574237
H     -0.50250075    -2.70681314    -0.37738628
H     -0.65652769    -1.63708540     2.49261413
H      0.51681356    -2.79301798     1.86372457
H      1.17192653    -0.12582289     2.02463003
H      2.77705090    -0.46477222     0.16446987
H      2.02158136    -2.05016495    -0.15119152
      18
Molecule      12855 -1730.49541288   CC12CCOC1CO2
C     -0.09625034     1.54980635     0.02489737
C     -0.00512924     0.03849745     0.04921449
C     -1.32531635    -0.72455721    -0.08240016
C     -1.00810737    -2.06202722     0.60174150
O     -0.10262186    -1.74031863     1.66134575
C      0.72283167    -0.68690791     1.21913875
C      1.78234656    -1.04562024     0.15768634
O      0.99053795    -0.45611248    -0.89612300
H      0.88911731     2.00065435     0.17507050
H     -0.47888525     1.89404940    -0.94158793
H     -0.76895503     1.91233547     0.80898264
H     -2.11881763    -0.19445203     0.45450737
H     -1.62024313    -0.83697589    -1.12846622
H     -1.87573328    -2.55383021     1.04745393
H     -0.54071582    -2.75738995    -0.10974471
H      1.05595265    -0.11910557     2.08942588
H      2.74858331    -0.53860132     0.27491336
H      1.94992202    -2.11895682     0.01210698
      20
Molecule      12856 -1917.57418336   CC12COC1CCC2
C     -0.18265282     1.53290585     0.00313847
C      0.03132253     0.02853144    -0.02730465
C     -1.15807615    -0.84422269     0.44166052
O     -0.36197576    -1.48724526     1.45662789
C      0.78665681    -0.65794415     1.15559001
C      1.94062118    -1.45902075     0.56338249
C      1.46757328    -1.77687720    -0.86857961
C      0.72778173    -0.49390691    -1.30004492
H      0.76657513     2.06917600    -0.10782928
H     -0.83890768     1.85512047    -0.81408523
H     -0.64267893     1.85332177     0.94379563
H     -1.99646491    -0.28273121     0.87593256
H     -1.55359065    -1.56256517    -0.28870901
H      1.06395252    -0.03653124     2.01529122
H      2.83960071    -0.82909628     0.54207919
H      2.16862090    -2.34756990     1.15909876
H      2.28510440    -2.04222953    -1.54402659
H      0.77566900    -2.62537622    -0.84510173
H      0.02289097    -0.66044600    -2.12165406
H      1.45211987     0.25468713    -1.64563109
      18
Molecule      12857 -1730.73637651   CC12COC1CCO2
C     -0.18351360     1.59402815     0.11153112
C      0.09788325     0.11157413     0.01903315
C     -1.07455193    -0.87833485     0.24410124
O     -0.33567462    -1.58961025     1.26155550
C      0.77599911    -0.66768553     1.18300488
C      2.02342228    -1.28514560     0.56545345
C      1.65579869    -1.31439778    -0.92675712
O      0.86826406    -0.14350844    -1.14453113
H      0.75277307     2.15889954     0.14279482
H     -0.75014715     1.92826081    -0.76351192
H     -0.76550769     1.82623107     1.00772367
H     -1.99336989    -0.43174883     0.64448382
H     -1.32029486    -1.51036395    -0.61726889
H      0.94454888    -0.15185348     2.13362706
H      2.88456834    -0.63121377     0.74074149
H      2.24169458    -2.27333294     0.97721845
H      2.51454012    -1.26626469    -1.60055849
H      1.07974349    -2.22064005    -1.16232875
      18
Molecule      12858 -1723.09080114   CC12COC1COC2
C     -0.10033064     1.53129176     0.00182584
C     -0.00913487     0.01554376    -0.02200938
C     -1.23049019    -0.82151728     0.41631684
O     -0.41267551    -1.63105005     1.28836384
C      0.71113077    -0.73236703     1.12821353
C      1.96030954    -1.37053780     0.50546741
O      2.06100844    -0.82272973    -0.80592682
C      0.73993074    -0.54927704    -1.25042750
H      0.88798152     1.97901132    -0.14844673
H     -0.75697055     1.90049578    -0.79433353
H     -0.49509299     1.89493135     0.95599005
H     -1.98023674    -0.25178964     0.98153150
H     -1.73626361    -1.41791295    -0.35250968
H      0.90816616    -0.17262624     2.04972258
H      2.88783561    -1.13366099     1.03390330
H      1.82710548    -2.46253000     0.48023183
H      0.25407726    -1.46863839    -1.61525085
H      0.81073792     0.15948058    -2.08006864
      18
Molecule      12859 -1728.53570081   CC12COCC1CO2
C     -0.17291087     1.52899699     0.15323927
C      0.05403486     0.03582125     0.04814067
C     -1.20555710    -0.80972681    -0.17684762
O     -0.90356455    -2.10667566     0.32125891
C     -0.11399488    -1.91467863     1.48957706
C      0.81696567    -0.74990263     1.15958692
C      1.85184505    -1.01899356     0.05138804
O      1.08138195    -0.28926425    -0.92463886
H      0.76987212     2.04918043     0.34204436
H     -0.58928183     1.91792583    -0.78250033
H     -0.87209159     1.76459677     0.96213553
H     -2.05982752    -0.37118251     0.36631485
H     -1.45941764    -0.89898416    -1.23588856
H     -0.74878212    -1.66415944     2.35631988
H      0.40360126    -2.85511756     1.70018891
H      1.16636555    -0.19507790     2.03058010
H      2.83979856    -0.56884598     0.20792847
H      1.97499417    -2.07272061    -0.22742664
      20
Molecule      12860 -1918.33911741   OC12CCC1CCC2
O     -0.01925089     1.39587584    -0.32664935
C      0.01920372     0.02244938     0.00776293
C      0.40220049    -0.94084786    -1.15716313
C     -0.96619516    -1.66367329    -1.00559964
C     -1.39717123    -0.63958852     0.08713134
C     -1.54259324    -1.19159879     1.51020330
C     -0.08945431    -1.44829458     1.96299255
C      0.68968054    -0.26033319     1.36624922
H      0.88856730     1.71416462    -0.38128217
H      0.50655104    -0.40056128    -2.10091611
H      1.29363131    -1.55564848    -0.99947493
H     -1.58732512    -1.66645878    -1.90361502
H     -0.89383130    -2.69248319    -0.64160646
H     -2.21351713     0.01720134    -0.21699530
H     -2.00234919    -0.43476964     2.15731161
H     -2.17077539    -2.08729510     1.55855919
H      0.01540869    -1.52177484     3.04906386
H      0.27738142    -2.39258671     1.54301980
H      1.76651435    -0.44606611     1.28485830
H      0.54694154     0.62889605     1.99142771
      18
Molecule      12861 -1727.72684110   OC12CCC1COC2
O     -0.02342778     1.39866083    -0.14158574
C      0.01645710    -0.00367954    -0.00145382
C      0.36734316    -0.83041216    -1.27027076
C     -0.92557203    -1.66862757    -1.06606162
C     -1.37933076    -0.70043462     0.06583277
C     -1.43002299    -1.30094238     1.46567271
O     -0.06644216    -1.57393533     1.78913374
C      0.68360587    -0.46483888     1.31443527
H      0.87666304     1.71446303    -0.27808657
H      0.32699818    -0.20206136    -2.16340053
H      1.31606025    -1.37431424    -1.25619545
H     -1.58990432    -1.72898557    -1.92993641
H     -0.73277242    -2.67970409    -0.69980741
H     -2.22298234    -0.05576948    -0.18153411
H     -1.86386984    -0.58630646     2.18414661
H     -1.98027696    -2.24392059     1.53212462
H      1.72362338    -0.78836012     1.20626222
H      0.63920445     0.37821640     2.02311027
      18
Molecule      12862 -1729.14124744   OC12CCC1OCC2
O      0.03831776     1.41631650    -0.36309884
C      0.04084027     0.05296767    -0.00228552
C      0.40302318    -0.95826130    -1.13493687
C     -0.97795050    -1.65205188    -0.95447568
C     -1.38178048    -0.57473902     0.09835957
O     -1.57885872    -1.02709399     1.42214781
C     -0.29298201    -1.29842725     1.97304787
C      0.64071167    -0.22554262     1.38906462
H      0.95287657     1.70388793    -0.45734918
H      0.51319878    -0.45233590    -2.09650580
H      1.28415262    -1.58161127    -0.95839001
H     -1.60621567    -1.67661867    -1.84682250
H     -0.93636480    -2.65929455    -0.53428184
H     -2.21722488     0.07013507    -0.17842099
H     -0.38071181    -1.25907416     3.06163264
H      0.04667605    -2.30954177     1.69751506
H      1.68713600    -0.54383551     1.36315813
H      0.56490639     0.69719991     1.97179061
      18
Molecule      12863 -1728.12719214   OC12COC1CCC2
O      0.17225483     1.35980333    -0.08423835
C      0.07626733    -0.03973134    -0.00084617
C      0.18303408    -0.73564034    -1.36522146
O     -0.98709764    -1.53396786    -1.08334799
C     -1.32365802    -0.72071748     0.07158313
C     -1.42289546    -1.50273496     1.38923293
C     -0.21973428    -1.00021265     2.22224755
C      0.85912895    -0.67371619     1.16996983
H      0.13380892     1.72571755     0.80556096
H      0.01769154    -0.04215998    -2.19916278
H      1.06946053    -1.34909734    -1.56195332
H     -2.17806495    -0.06719127    -0.13880449
H     -2.37729072    -1.36136158     1.90337261
H     -1.31988149    -2.56829579     1.16133128
H     -0.49987076    -0.08942486     2.76826229
H      0.11614034    -1.72314989     2.97042452
H      1.34181307    -1.59991817     0.84013694
H      1.64780557    -0.00704346     1.53154699
      16
Molecule      12864 -1536.78951489   OC12COC1COC2
O      0.14426416     1.38387951    -0.14663638
C      0.06363104    -0.00616337    -0.02118401
C      0.24935190    -0.78525227    -1.32913459
O     -0.88177443    -1.62820221    -1.01052764
C     -1.30790226    -0.73279715     0.04678387
C     -1.38064485    -1.36519267     1.44023615
O     -0.27203570    -0.82407237     2.16384398
C      0.76514245    -0.59690109     1.21869836
H     -0.01187485     1.77597025     0.71994667
H      0.06248298    -0.16425175    -2.21331285
H      1.17299088    -1.35850495    -1.46245131
H     -2.18853768    -0.15105787    -0.24431436
H     -2.28790860    -1.11255073     1.99496945
H     -1.30352845    -2.45848711     1.34798969
H      1.27814834    -1.53814433     0.96632719
H      1.48976696     0.09344973     1.65879347
      18
Molecule      12865 -1782.54544080   CC12CC=CC1C2O
C     -0.02944259     1.52118028     0.01088611
C     -0.00833173     0.01237107     0.03617623
C     -1.30793045    -0.74947784    -0.26080181
C     -1.25743037    -1.95864806     0.64875614
C     -0.16832415    -1.95160923     1.42707867
C      0.71879181    -0.79447133     1.13219920
C      1.25392782    -0.73965109    -0.29317585
O      1.28210825    -1.84583689    -1.13809366
H      0.95166655     1.93704707     0.26277628
H     -0.30067303     1.89724926    -0.98292877
H     -0.75443576     1.92394423     0.72832425
H     -2.19253715    -0.13089973    -0.05814070
H     -1.36511784    -1.03805200    -1.31925706
H     -2.02307976    -2.72656652     0.64494828
H      0.07875590    -2.70700764     2.16492833
H      1.28977012    -0.32451300     1.92660545
H      2.14609372    -0.13698270    -0.43918667
H      0.70154082    -2.51732152    -0.75534781
      15
Molecule      12866 -1486.01709624   CC12OC=NC1C2O
C     -0.08976511     1.54735484    -0.00377188
C     -0.00501657     0.05325290     0.05783952
O     -1.24564532    -0.60379999    -0.19300715
C     -1.23831322    -1.72252097     0.56551012
N     -0.25324770    -1.93580739     1.34558179
C      0.67005786    -0.85231870     1.10173213
C      1.20458134    -0.76443609    -0.31915750
O      1.07375579    -1.82239736    -1.20867734
H      0.88890602     1.98621262     0.20914417
H     -0.39977660     1.87919613    -1.00005246
H     -0.80644649     1.93263025     0.72809934
H     -2.10949896    -2.35582716     0.45246859
H      1.27136718    -0.51704408     1.93908467
H      2.12334038    -0.18792108    -0.42379753
H      1.22113704    -2.64192229    -0.72251351
      20
Molecule      12867 -1968.91261555   CC1C2C=CCC12C
C     -0.09587021     1.55831501     0.01195674
C      0.04918176     0.05476186     0.06596328
C      1.34430059    -0.70058255    -0.23766195
C      2.62198961     0.05580674    -0.13138798
C      2.83350054     0.50305382     1.10945395
C      1.73155273     0.07768986     2.05522106
C      0.74790522    -0.70531759     1.16997924
C      0.08687276    -1.92565249     1.76753411
H      0.83415750     2.07048185     0.26906166
H     -0.38626629     1.88402532    -0.99311770
H     -0.87235910     1.89977330     0.70645409
H     -0.83023758    -0.46934117    -0.30527337
H      1.28445599    -1.56767353    -0.88856980
H      3.27336008     0.23231263    -0.98036385
H      3.66938537     1.11784354     1.42475795
H      2.11868580    -0.55635180     2.86541041
H      1.25742300     0.93819878     2.54710289
H     -0.57809806    -1.65421056     2.59683271
H     -0.51628999    -2.45633872     1.02371191
H      0.83054362    -2.63034429     2.15844739
      18
Molecule      12868 -1781.36070293   CC1C2C=CCC12O
C     -0.12322284     1.54060231    -0.00854398
C      0.04154881     0.04128737     0.08114706
C      1.35102026    -0.71201279    -0.20792561
C      2.62738935     0.04901195    -0.11404065
C      2.84338039     0.50569628     1.12343599
C      1.74346021     0.09099211     2.07631202
C      0.76112086    -0.68468117     1.18840613
O      0.19684959    -1.85133203     1.71416327
H      0.79881402     2.06721010     0.24941186
H     -0.40244969     1.84020423    -1.02465134
H     -0.91243507     1.89105079     0.66693346
H     -0.82092437    -0.52401675    -0.26678500
H      1.28340712    -1.59947266    -0.82734834
H      3.27936219     0.21280377    -0.96472059
H      3.68877271     1.10893729     1.43466896
H      2.11550314    -0.56947620     2.87044192
H      1.27841136     0.95274543     2.57354483
H     -0.58346605    -1.60266015     2.22127054
      17
Molecule      12869 -1674.47513254   CC1C2N=COC12C
C     -0.07317565     1.53715493     0.00578758
C      0.09094698     0.03530603     0.01443772
C      1.41502954    -0.68871035    -0.22262688
N      2.63226234     0.06271294    -0.02349556
C      2.61698550     0.41590777     1.19825063
O      1.58773387     0.01545170     1.98734331
C      0.71996953    -0.74620891     1.13677063
C      0.08969167    -1.91231666     1.83749135
H      0.81945254     2.05263102     0.36594896
H     -0.27156765     1.89399794    -1.00980171
H     -0.91230802     1.83930366     0.64110979
H     -0.74280349    -0.50401657    -0.43002909
H      1.46324077    -1.50684781    -0.93210773
H      3.36531982     1.01887936     1.69853704
H     -0.58078774    -1.57806851     2.63646160
H     -0.49890784    -2.50080960     1.12832985
H      0.85116964    -2.56310026     2.27852122
      16
Molecule      12870 -1594.51850351   OC1C2C=CCC12O
O      0.03696695     1.37415493    -0.09963385
C     -0.07274181    -0.01215159    -0.03593165
C     -0.45206620    -0.77069740     1.23757237
C     -1.13463299     0.03673857     2.28468733
C     -2.29591766     0.54199787     1.84890965
C     -2.60968714     0.09986956     0.43628202
C     -1.38879311    -0.73338800     0.02785081
O     -1.59149729    -1.89260027    -0.72197546
H     -0.38645334     1.73478029     0.69098828
H      0.69188761    -0.49181351    -0.64039418
H      0.12097015    -1.65439352     1.49420978
H     -0.71018429     0.20156810     3.26860658
H     -2.95567006     1.18403811     2.42150292
H     -3.51680256    -0.51573991     0.39146651
H     -2.76265725     0.95308467    -0.23765793
H     -1.60965744    -1.64641333    -1.65347925
      18
Molecule      12871 -1782.47076718   CC12C=CCC1C2O
C     -0.01522768     1.54332272    -0.03195160
C      0.00660053     0.03455489     0.03706897
C     -1.23278104    -0.74259740    -0.26899908
C     -1.35302889    -1.83989435     0.48663702
C     -0.21892185    -1.96782370     1.48278050
C      0.68467227    -0.77832338     1.15916917
C      1.28757832    -0.74241555    -0.22180554
O      1.36295085    -1.86709844    -1.04091389
H      0.95437774     1.96442901     0.25162100
H     -0.24062380     1.89198148    -1.04687354
H     -0.77092562     1.96461201     0.64125678
H     -1.92792357    -0.43615342    -1.04405151
H     -2.14823522    -2.57318998     0.40730387
H     -0.58661996    -1.93850531     2.51597769
H      0.31405206    -2.92149967     1.36750827
H      1.20949231    -0.28008725     1.96729567
H      2.18435726    -0.14078203    -0.34009622
H      0.46175300    -2.18780080    -1.17811644
      15
Molecule      12872 -1485.03378890   CC12N=COC1C2O
C     -0.05549781     1.48173095    -0.06701089
C      0.01574494    -0.01336465     0.08489699
N     -1.20154059    -0.76059841    -0.18145650
C     -1.19146219    -1.75287606     0.61813527
O     -0.17674937    -1.87335579     1.50245280
C      0.70895984    -0.80691949     1.20405238
C      1.27877841    -0.80729149    -0.19510211
O      1.26632069    -1.97149173    -0.95202708
H      0.90552869     1.94483942     0.17504524
H     -0.31434294     1.74922699    -1.09646510
H     -0.81778183     1.90496882     0.59460685
H     -1.94069885    -2.53289998     0.67523323
H      1.23337727    -0.43080547     2.07307194
H      2.17869465    -0.20586294    -0.31500558
H      0.52905469    -1.91421424    -1.57146256
      20
Molecule      12873 -1968.88939770   CC1C2CC=CC12C
C     -0.11505737     1.55754245     0.03870015
C      0.05060644     0.05514434     0.07234862
C      1.35492369    -0.66323732    -0.19893038
C      2.67307673     0.10422668    -0.08014912
C      2.71934568     0.51028117     1.37823934
C      1.66775089     0.04553086     2.05636400
C      0.72592452    -0.73155276     1.19289471
C      0.05998106    -1.96477025     1.75974238
H      0.71004178     2.07383326     0.53470077
H     -0.16652412     1.91923040    -0.99488624
H     -1.04250238     1.85829038     0.53899281
H     -0.80801027    -0.47316803    -0.33967017
H      1.32320001    -1.52618651    -0.85562282
H      3.53012370    -0.52707507    -0.35023412
H      2.71666424     0.97572068    -0.74798422
H      3.50806693     1.13202450     1.78783156
H      1.48183795     0.20726465     3.11330592
H     -0.62440671    -1.70850926     2.57771635
H     -0.52475242    -2.48467115     0.99416045
H      0.79812012    -2.67219986     2.15511550
      18
Molecule      12874 -1781.00302253   CC1C2CC=CC12O
C     -0.09446603     1.53174063     0.08478943
C      0.09422321     0.03457235    -0.00342784
C      0.74820387    -0.68247568    -1.17520599
C      1.66386684     0.09574950    -2.11942340
C      2.81139922     0.53255749    -1.23106135
C      2.67152942     0.08763914     0.01944223
C      1.41090823    -0.69735804     0.19086475
O      1.44452866    -1.86829592     0.95485268
H      0.79513285     2.07471085    -0.24365641
H     -0.93648191     1.85512919    -0.53765750
H     -0.30875059     1.84005311     1.11435520
H     -0.73987543    -0.53997110     0.39621646
H      0.25713814    -1.57739042    -1.53811214
H      2.01284282    -0.52951358    -2.95132300
H      1.15752324     0.95653807    -2.57691229
H      3.61840759     1.16235594    -1.58903810
H      3.35898959     0.26389848     0.83938510
H      1.22857767    -1.63760068     1.86437522
      17
Molecule      12875 -1673.52006313   CC1C2OC=NC12C
C     -0.07322626     1.53882193    -0.00764819
C      0.07171995     0.03570535     0.04491942
C      1.35888515    -0.69613360    -0.22852348
O      2.56287069     0.05042033    -0.08692694
C      2.59954998     0.40940704     1.22291735
N      1.66981052     0.01787256     1.99595140
C      0.74782844    -0.74246077     1.17094641
C      0.08754074    -1.92458371     1.82910769
H      0.77012283     2.05236385     0.45816761
H     -0.14371878     1.88415753    -1.04441475
H     -0.98080176     1.85470748     0.51655900
H     -0.78310638    -0.50514285    -0.35643690
H      1.45256680    -1.50471384    -0.94304724
H      3.45045677     1.01891942     1.50259465
H     -0.56681642    -1.59433355     2.64229116
H     -0.51849801    -2.48372413     1.11003536
H      0.83443510    -2.60361083     2.25248046
      16
Molecule      12876 -1594.92387463   OC1C2CC=CC12O
O      0.04553988     1.38160301     0.12642793
C     -0.03026717    -0.00145104    -0.01100995
C     -1.34611671    -0.75752465    -0.03808718
C     -2.60167281     0.04369924    -0.36845385
C     -2.34963649     0.56535570    -1.76950499
C     -1.18042353     0.14249435    -2.26230298
C     -0.43039228    -0.69773030    -1.28013273
O      0.37471311    -1.74153517    -1.72680422
H     -0.40243251     1.77576584    -0.63287495
H      0.76959399    -0.48935764     0.53713267
H     -1.41928275    -1.66159095     0.55535507
H     -3.51278324    -0.56546717    -0.32302624
H     -2.74422379     0.87105342     0.33988141
H     -3.04138274     1.22964888    -2.27576545
H     -0.77106650     0.37930936    -3.23808210
H     -0.19448037    -2.39572881    -2.14892262
      20
Molecule      12877 -1914.70081750   CC12CCCC1C2O
C      0.12919120     1.55259869    -0.09021436
C     -0.03838826     0.05685497     0.04929349
C     -1.45337118    -0.50915979    -0.06619262
C     -1.45363044    -1.87264127     0.66329837
C     -0.26884181    -1.81545557     1.65951707
C      0.69072006    -0.77096804     1.10692695
C      1.09109378    -0.84921999    -0.35098918
O      0.83215149    -1.97103661    -1.15108143
H      1.17102031     1.85659078     0.05316925
H     -0.18059093     1.89562585    -1.08478502
H     -0.47849146     2.08900385     0.64835622
H     -2.13858987     0.19383882     0.42395481
H     -1.78206646    -0.60252906    -1.10663112
H     -2.40353424    -2.06674197     1.16978708
H     -1.29324728    -2.67428852    -0.05782874
H     -0.60650645    -1.48970804     2.65047696
H      0.19708491    -2.79858047     1.79624792
H      1.39461003    -0.30755408     1.79248999
H      2.02196010    -0.33934890    -0.60562433
H      1.42976472    -2.67484776    -0.87743452
      18
Molecule      12878 -1723.57900351   CC12CCOC1C2O
C      0.00903562     1.55788073     0.00461891
C     -0.01026058     0.04890400     0.01718483
C     -1.31841084    -0.70088522    -0.26018905
C     -1.40529914    -1.69871299     0.90945364
O     -0.04927298    -1.94570458     1.32350957
C      0.69427462    -0.77371966     1.07454720
C      1.25326762    -0.73747973    -0.32453049
O      1.19747300    -1.89794938    -1.08969743
H      0.99744592     1.94478253     0.27378283
H     -0.23588211     1.94784493    -0.98991715
H     -0.71402044     1.97460845     0.71591615
H     -2.17252009    -0.01876342    -0.27474654
H     -1.27363664    -1.22092118    -1.22181635
H     -1.96989469    -1.27079103     1.75032004
H     -1.84951051    -2.66252558     0.64661542
H      1.20660916    -0.36158054     1.93917312
H      2.15410592    -0.15577706    -0.50663710
H      0.90251583    -2.59502881    -0.48556160
      18
Molecule      12879 -1726.54649579   CC12COCC1C2O
C     -0.04923840     1.50676322     0.00204541
C      0.01715093    -0.00014048     0.01576726
C     -1.24577512    -0.78564307    -0.30141643
O     -1.03746592    -2.10661346     0.20901426
C     -0.20659341    -2.00175681     1.37381385
C      0.70247954    -0.81817888     1.11417105
C      1.29675133    -0.74960960    -0.27302597
O      1.38239823    -1.84946296    -1.12729950
H      0.90850334     1.94547725     0.29773209
H     -0.28911515     1.88699881    -0.99785796
H     -0.81387444     1.88108206     0.69360089
H     -2.11781650    -0.31145648     0.17662376
H     -1.45174248    -0.88711721    -1.37245062
H     -0.81454544    -1.83846468     2.27650621
H      0.31529135    -2.95895595     1.47585891
H      1.20112888    -0.34882340     1.95550033
H      2.18670557    -0.13665196    -0.38011108
H      0.57969573    -2.37468442    -0.99931505
      18
Molecule      12880 -1726.03633059   CC12OCCC1C2O
C     -0.05955125     1.50628769    -0.02971033
C      0.06901901     0.01323829     0.07011482
O     -1.08795216    -0.71434266    -0.31717267
C     -1.48452600    -1.55068735     0.78337348
C     -0.18754072    -1.92463411     1.52615835
C      0.73973937    -0.76190585     1.18330712
C      1.32227286    -0.76681838    -0.22959940
O      1.23702107    -1.90299413    -1.02665711
H      0.88301922     1.98858046     0.24623976
H     -0.30868110     1.80884740    -1.05221878
H     -0.84368239     1.88046571     0.63752217
H     -2.16667196    -0.99134606     1.43961696
H     -2.02564516    -2.40542313     0.36843946
H     -0.34769880    -2.01474474     2.60307492
H      0.22025032    -2.87088647     1.15750961
H      1.28471412    -0.25470255     1.97138395
H      2.24796011    -0.21779205    -0.38254207
H      0.32463557    -1.92298358    -1.35076779
      16
Molecule      12881 -1533.95881967   CC12OCOC1C2O
C     -0.07955983     1.48674042    -0.03644612
C      0.07708759    -0.00194978     0.06203283
O     -1.08264283    -0.76793795    -0.26459098
C     -1.36015823    -1.53312869     0.90039797
O     -0.11199734    -1.88153009     1.45846201
C      0.73866859    -0.79488130     1.16540680
C      1.33733264    -0.78789440    -0.24099826
O      1.28851895    -1.90025699    -1.06028205
H      0.85380095     1.98482672     0.24248208
H     -0.32826107     1.78367378    -1.06050127
H     -0.87209901     1.84585926     0.62877351
H     -1.95375534    -0.93417629     1.61168016
H     -1.89862070    -2.44041760     0.61435714
H      1.24454276    -0.35298321     2.01827536
H      2.25810902    -0.22342994    -0.36511051
H      0.35213272    -2.06235435    -1.23868563
      22
Molecule      12882 -2099.94914287   CC1C2CCCC12C
C      0.03623590     1.61979053     0.09676028
C      0.11168675     0.10647830     0.09490425
C      1.30526700    -0.72688734    -0.33056756
C      2.69287208    -0.10356553    -0.38812206
C      2.95507547     0.51226050     1.01274747
C      1.91492689    -0.12094909     1.97367703
C      0.82688314    -0.76242586     1.11089865
C      0.09967861    -1.94997367     1.70101057
H      0.95766042     2.10071334     0.42804006
H     -0.18562520     1.99629732    -0.90852277
H     -0.76722091     1.96427574     0.75803281
H     -0.82955541    -0.33762906    -0.22665346
H      1.10996510    -1.56453586    -0.99409846
H      3.42320985    -0.89169607    -0.60417015
H      2.79606069     0.64220441    -1.18473223
H      3.97815911     0.31989869     1.34873276
H      2.84874165     1.59941534     0.98415342
H      2.38196989    -0.90997183     2.57539163
H      1.51597749     0.61279725     2.68413686
H     -0.48196652    -1.66446770     2.58637670
H     -0.59657284    -2.39036681     0.98003196
H      0.80195012    -2.73429972     2.00958287
      20
Molecule      12883 -1913.01971964   CC1C2CCCC12O
C      0.01855820     1.63316355     0.07100569
C      0.09601232     0.12093224     0.10350858
C      1.29033906    -0.73443134    -0.30932340
C      2.68812521    -0.13506512    -0.36789031
C      2.94819831     0.49837089     1.02780452
C      1.91554401    -0.13504914     1.99370862
C      0.81657850    -0.73351914     1.12082122
O      0.16347391    -1.86899289     1.61969641
H      0.93373523     2.12027178     0.41131816
H     -0.18104982     1.98809488    -0.94655828
H     -0.79836156     1.99352709     0.70699762
H     -0.83673518    -0.35236070    -0.19815394
H      1.07270497    -1.58816107    -0.94203831
H      3.40523311    -0.94034140    -0.56291161
H      2.81210601     0.59621415    -1.17433880
H      3.97308083     0.32038113     1.36514340
H      2.82752633     1.58369617     0.98733985
H      2.35803226    -0.96642104     2.55290150
H      1.54343315     0.58637541     2.73089088
H     -0.50322351    -1.57457652     2.24946861
      20
Molecule      12884 -1911.71638247   CC1C2CCOC12C
C     -0.05486586     1.57882618     0.08290396
C      0.04030985     0.07131769     0.04010888
C      1.31007978    -0.68233082    -0.35285806
C      2.64366339     0.06210853    -0.32562584
C      2.95338820     0.14311546     1.18480371
O      1.69888819     0.04023421     1.86261197
C      0.81238846    -0.72502690     1.06845054
C      0.25298172    -1.93356918     1.76852784
H      0.78589609     2.01660527     0.62507701
H     -0.08190563     2.00975651    -0.92423338
H     -0.96941511     1.88811870     0.60017655
H     -0.86682881    -0.41973896    -0.30722478
H      1.20977587    -1.54242509    -1.00558072
H      3.41853774    -0.48809997    -0.86619551
H      2.57566326     1.05743867    -0.77648303
H      3.61374712    -0.68341476     1.48976670
H      3.42115864     1.08380701     1.49048102
H     -0.31766654    -1.63903825     2.65577871
H     -0.41597833    -2.48948985     1.10470765
H      1.05512208    -2.60609333     2.09156452
      20
Molecule      12885 -1912.58548308   CC1C2COCC12C
C     -0.16149947     1.56776330    -0.00796966
C      0.02328980     0.06446480     0.05519526
C      1.33173697    -0.64939478    -0.21863576
C      2.61622484     0.14662451    -0.09994937
O      2.54099093     0.84575006     1.14178790
C      1.68952517     0.12584632     2.02830970
C      0.72545727    -0.68344899     1.17109100
C      0.10875460    -1.91694499     1.78576573
H      0.71036018     2.10144745     0.37328215
H     -0.33304242     1.89032105    -1.04118848
H     -1.03477257     1.87495339     0.57845776
H     -0.83608305    -0.48327053    -0.32831935
H      1.33602950    -1.52938969    -0.85326883
H      3.48313548    -0.53369858    -0.12005682
H      2.75900309     0.89984080    -0.88331842
H      2.27194030    -0.55910406     2.66733925
H      1.20369614     0.86225969     2.67946392
H     -0.56313148    -1.65952525     2.61345984
H     -0.47878846    -2.47314315     1.04904195
H      0.87622180    -2.59280660     2.18172123
      18
Molecule      12886 -1724.39225578   CC1C2COCC12O
C     -0.19181108     1.54721845    -0.02771494
C      0.01754168     0.04924041     0.06140009
C      1.34066700    -0.65957343    -0.19829110
C      2.62390250     0.13792247    -0.08678898
O      2.54659771     0.85067795     1.15126652
C      1.70359128     0.13488253     2.04584963
C      0.73652197    -0.66405527     1.18122066
O      0.22013567    -1.84190231     1.72298669
H      0.66275506     2.10024376     0.36626105
H     -0.34357371     1.85392590    -1.06855942
H     -1.08271511     1.84992497     0.53416507
H     -0.82257403    -0.53796733    -0.30469459
H      1.33529432    -1.56124802    -0.79921466
H      3.48928392    -0.54346219    -0.09634772
H      2.76925338     0.88411818    -0.87557712
H      2.26955262    -0.57680272     2.66754818
H      1.23088488     0.87238352     2.70518155
H     -0.57022301    -1.61834993     2.22578273
      20
Molecule      12887 -1909.49311642   CC1C2OCCC12C
C     -0.05081117     1.55139562    -0.02851355
C      0.04810284     0.04481452     0.04849985
C      1.35440670    -0.68325157    -0.18247229
O      2.51899494     0.10281731    -0.14769350
C      2.95371046     0.19014497     1.21323640
C      1.68442715     0.07758138     2.08101034
C      0.72444346    -0.71791953     1.18542042
C      0.06247946    -1.95098216     1.75508145
H      0.92232400     2.02401393     0.12196456
H     -0.40833661     1.85720695    -1.01742094
H     -0.75012468     1.95041746     0.71471194
H     -0.82157265    -0.47733207    -0.34720965
H      1.41549831    -1.54969951    -0.83607945
H      3.64836168    -0.63427601     1.43695532
H      3.49246333     1.13487885     1.33140096
H      1.88249744    -0.45666790     3.01483271
H      1.28835413     1.06303534     2.34532680
H     -0.65436117    -1.69159063     2.54330517
H     -0.48544344    -2.49991471     0.98242565
H      0.80054816    -2.63581343     2.18975241
      18
Molecule      12888 -1721.46555162   CC1C2OCCC12O
C     -0.06242219     1.54135955    -0.01409063
C      0.05129508     0.03825500     0.08102466
C      1.35788955    -0.70031569    -0.17283588
O      2.52641340     0.07747125    -0.15620602
C      2.98268318     0.16683664     1.20083482
C      1.72686401     0.07303094     2.09156656
C      0.74080085    -0.69711859     1.20349495
O      0.04452036    -1.78250733     1.73698002
H      0.90264400     2.02579315     0.15272480
H     -0.40305128     1.83396245    -1.01254105
H     -0.78027855     1.93642448     0.71270547
H     -0.81502436    -0.51505578    -0.27470583
H      1.38909285    -1.57639582    -0.81440035
H      3.67213341    -0.66388799     1.41720583
H      3.53406444     1.10541477     1.30278569
H      1.91430939    -0.48537888     3.01295855
H      1.35094983     1.06069630     2.37532318
H      0.68310718    -2.46850819     1.96370186
      18
Molecule      12889 -1722.96969181   CC1C2OCOC12C
C     -0.00825637     1.55268976    -0.09608874
C      0.11803868     0.04880486    -0.06605624
C      1.46122991    -0.65888695    -0.16308852
O      2.60377349     0.13298027     0.08102599
C      2.73794933     0.15555543     1.49073599
O      1.43263756     0.08749292     2.03020730
C      0.68773595    -0.71297091     1.12107239
C      0.03838886    -1.92064123     1.73479763
H     -0.01051427     1.92085510    -1.12718284
H     -0.94135449     1.87258445     0.37895626
H      0.81881674     2.02868994     0.43175082
H     -0.68201802    -0.48750224    -0.57426768
H      1.62381190    -1.50652122    -0.82172802
H      3.34151895    -0.70439201     1.83121713
H      3.20634547     1.09633920     1.79355165
H     -0.70745601    -1.62314855     2.47945827
H     -0.46766793    -2.51599433     0.96918109
H      0.78048721    -2.55467126     2.23122782
      19
Molecule      12890 -1784.17696542   CN1C2COCC12C
C     -0.27508424     1.49074838    -0.00249679
N      0.04142958     0.06816188     0.07762987
C      1.33986793    -0.46913821    -0.30497860
C      2.53828758     0.45721500    -0.35275663
O      2.53755990     1.17967612     0.87637817
C      1.82944787     0.43314492     1.86080264
C      0.88459769    -0.50573862     1.12134958
C      0.36363440    -1.72099071     1.84833847
H      0.54293460     2.16755320     0.27197658
H     -0.58750447     1.71677540    -1.02721467
H     -1.13006599     1.69027959     0.65155410
H      1.33331931    -1.33939761    -0.95740529
H      3.45862383    -0.13770354    -0.47107878
H      2.50528613     1.19401301    -1.16387428
H      2.51781780    -0.15960329     2.48495181
H      1.31834270     1.15159483     2.51321609
H     -0.25407482    -1.43120969     2.70656885
H     -0.25674983    -2.32146322     1.17953982
H      1.18457349    -2.34219528     2.22308190
      18
Molecule      12891 -1727.43191165   OC1C2CCCC12O
O     -0.38098794     1.54758670     0.04705064
C     -0.19291577     0.15992787     0.02046795
C     -0.46860559    -0.74352246     1.21441363
C     -1.25817230    -0.19089035     2.39278791
C     -2.51760085     0.47539276     1.78014512
C     -2.73856561    -0.22308540     0.41959463
C     -1.37604156    -0.76305494     0.00163678
O     -1.34572548    -1.86892534    -0.85414332
H      0.30971606     1.93009802     0.59856989
H      0.63255362    -0.17404107    -0.60950212
H      0.23449346    -1.55258985     1.38190953
H     -1.53613022    -1.02511947     3.04712832
H     -0.68342498     0.51223514     3.00645413
H     -3.38886100     0.38483045     2.43463807
H     -2.33109176     1.53750972     1.61867820
H     -3.40486552    -1.08784048     0.51668410
H     -3.17871625     0.45148343    -0.32279972
H     -1.55305307    -1.56083599    -1.74344858
      16
Molecule      12892 -1537.81235532   OC1C2COCC12O
O      0.13514499     1.36808576    -0.10414047
C     -0.02098441    -0.01517855    -0.01975072
C     -0.45931000    -0.73927738     1.23987947
C     -1.16517965     0.10615872     2.27878051
O     -2.09291174     0.91901135     1.53975886
C     -2.54188040     0.15948876     0.41574042
C     -1.35756670    -0.70976849     0.01321789
O     -1.61383915    -1.87085067    -0.71209670
H     -0.56552411     1.76593940     0.43200426
H      0.74787943    -0.52031336    -0.59643132
H      0.04744623    -1.64945400     1.53820445
H     -1.69356434    -0.52790338     3.00576597
H     -0.51171498     0.79346023     2.82497954
H     -3.39229486    -0.48998485     0.67174028
H     -2.86127233     0.87694444    -0.34779617
H     -1.61685309    -1.64540832    -1.64885240
      16
Molecule      12893 -1535.16301034   OC1C2OCCC12O
O     -0.03836511     1.39149113    -0.01947077
C     -0.07610431     0.00261133    -0.05702280
C     -0.47817789    -0.75114419     1.19395516
O     -1.02165978     0.09241914     2.18000705
C     -2.44147411     0.18668373     1.94132142
C     -2.62605450     0.05559982     0.41742054
C     -1.39477171    -0.75558926    -0.00074832
O     -1.54953670    -1.93120340    -0.73249116
H     -0.16835414     1.63096358     0.90977679
H      0.70030228    -0.44180649    -0.67575617
H      0.05437834    -1.62675785     1.55042768
H     -2.95247058    -0.63018546     2.46897132
H     -2.77904856     1.13908534     2.35757427
H     -3.53431746    -0.49181829     0.15699573
H     -2.64508208     1.03533219    -0.06896986
H     -1.58514875    -1.69851026    -1.66699994
      18
Molecule      12894 -1801.44477099   CC12CCC1C2C#C
C      0.00477273     1.55045854     0.02085819
C     -0.01496275     0.04983545     0.06269071
C     -1.28253336    -0.81772979    -0.01104500
C     -0.64300361    -1.81592177     1.00938176
C      0.60831344    -0.93508571     1.04893004
C      1.19305111    -0.78069660    -0.34785918
C      1.15685023    -1.81425648    -1.34258378
C      1.12012182    -2.67972165    -2.17853356
H      0.99346207     1.94444863     0.27848086
H     -0.25041772     1.92235999    -0.97876439
H     -0.71889319     1.97420559     0.72682089
H     -2.15643978    -0.30671572     0.40051316
H     -1.53410815    -1.21460610    -0.99836881
H     -1.17630082    -1.83432387     1.96196126
H     -0.49377953    -2.84247356     0.66391430
H      1.22917095    -0.74184827     1.91695013
H      2.11023042    -0.19560695    -0.35008404
H      1.09538057    -3.44207328    -2.91695489
      17
Molecule      12895 -1719.83151696   CC12CCC1C2C#N
C      0.00611883     1.55133408     0.01854685
C     -0.01345119     0.05105188     0.06471382
C     -1.27594942    -0.82384987    -0.02116080
C     -0.63636901    -1.82331735     0.99884203
C      0.60935570    -0.93476506     1.04928341
C      1.20098167    -0.77112505    -0.34186815
C      1.14767258    -1.81098058    -1.33389487
N      1.08223806    -2.64921917    -2.12941317
H      0.99138591     1.94828455     0.28361818
H     -0.24298272     1.91854771    -0.98379195
H     -0.72462755     1.97212172     0.71803699
H     -2.15262989    -0.31747224     0.38878047
H     -1.52388746    -1.21576097    -1.01117399
H     -1.17225362    -1.84567506     1.94932722
H     -0.48129114    -2.84900928     0.65409791
H      1.23335022    -0.74615265     1.91555068
H      2.12458176    -0.20012280    -0.36100840
      17
Molecule      12896 -1675.38627629   CC12CCN1C2C#C
C     -0.00089969     1.52439021     0.08843517
C     -0.02282256     0.02976917    -0.03610784
C     -1.28502072    -0.82974098    -0.14452348
C     -0.59167461    -1.79879197     0.84549723
N      0.61236052    -0.90066293     0.97913594
C      1.18796481    -0.76255197    -0.39706456
C      1.19551481    -1.82688643    -1.35875812
C      1.21833955    -2.71525708    -2.17034789
H      0.98546028     1.87602782     0.40431023
H     -0.24159754     1.99687415    -0.87100655
H     -0.73529803     1.86541436     0.82610665
H     -2.16356413    -0.34009794     0.28060718
H     -1.53111548    -1.20730751    -1.14008650
H     -1.08797524    -1.87322428     1.81445893
H     -0.35496112    -2.80065361     0.47945543
H      2.12022665    -0.20444091    -0.35006514
H      1.24428276    -3.49732617    -2.88828122
      16
Molecule      12897 -1592.30904267   CC12CCN1C2C#N
C     -0.00124060     1.52223566     0.07661008
C     -0.02094675     0.02704431    -0.03390451
C     -1.27532729    -0.84280050    -0.15421790
C     -0.58517460    -1.80612691     0.84471542
N      0.61263318    -0.89714268     0.98712920
C      1.20073090    -0.75763336    -0.37578451
C      1.19564539    -1.83360240    -1.33274835
N      1.18778225    -2.69825574    -2.10172169
H      0.97710143     1.87793951     0.41167654
H     -0.22160741     1.98366960    -0.89253208
H     -0.75296509     1.86648410     0.79427557
H     -2.15905524    -0.35725980     0.26359719
H     -1.51412452    -1.22206882    -1.15056355
H     -1.08731559    -1.87835836     1.81006857
H     -0.33884593    -2.80911809     0.48823405
H      2.13957472    -0.21241490    -0.34483483
      16
Molecule      12898 -1588.36953822   CC12CNC1C2C#N
C      0.00943093     1.56745658    -0.03288655
C     -0.00493059     0.07051610     0.06410254
C     -1.25985378    -0.81683548     0.06077525
N     -0.57571865    -1.83058060     0.93890098
C      0.57881786    -0.92749679     1.04566164
C      1.20657769    -0.77965621    -0.32554406
C      1.15886355    -1.81328074    -1.32433105
N      1.12287787    -2.62488741    -2.14774956
H      0.99677618     1.97109816     0.21233732
H     -0.24218452     1.90029948    -1.04664117
H     -0.71599981     2.01403644     0.65600664
H     -2.09675731    -0.31918057     0.56023898
H     -1.59402666    -1.21909759    -0.90051166
H     -1.05458552    -1.91639626     1.82863723
H      1.16038027    -0.81190983     1.95347788
H      2.13198461    -0.21041376    -0.32535563
      16
Molecule      12899 -1606.98648915   CC12COC1C2C#C
C     -0.00204803     1.56744037     0.00077456
C      0.00025734     0.06922020     0.05290970
C     -1.23410580    -0.83428995     0.07940221
O     -0.57504542    -1.77519100     0.97365834
C      0.57036190    -0.93869741     1.01707680
C      1.20514935    -0.79080120    -0.35516272
C      1.15530885    -1.81057565    -1.36004927
C      1.10564971    -2.65856649    -2.21197578
H      0.98219773     1.97260555     0.25546898
H     -0.25781212     1.92926571    -1.00195672
H     -0.72918686     1.98689636     0.70502949
H     -2.09263959    -0.37242899     0.57973398
H     -1.54392342    -1.30078185    -0.86130263
H      1.11871957    -0.86241477     1.95004072
H      2.12989986    -0.21735291    -0.32241222
H      1.06868397    -3.41687954    -2.95405203
      15
Molecule      12900 -1524.70368252   CC12COC1C2C#N
C     -0.00015081     1.56619478    -0.00470873
C      0.00302577     0.06834733     0.05394795
C     -1.22728770    -0.84260278     0.06797783
O     -0.56247457    -1.78502481     0.95998607
C      0.57024438    -0.93960026     1.01860431
C      1.21516703    -0.78214276    -0.34858311
C      1.15236140    -1.80806390    -1.35162979
N      1.08636240    -2.62499870    -2.16808026
H      0.97982336     1.97487580     0.25955667
H     -0.24696937     1.92149912    -1.01144005
H     -0.73640331     1.98328091     0.69048843
H     -2.08625920    -0.38718401     0.57155443
H     -1.53580664    -1.30588543    -0.87416110
H      1.12244369    -0.86960197     1.94922411
H      2.14593680    -0.22179637    -0.33302755
      16
Molecule      12901 -1609.66783711   CC12OCC1C2C#C
C     -0.06653529     1.50948068     0.03640598
C      0.03417070     0.02123178     0.09724815
O     -1.17116972    -0.73179645    -0.03375797
C     -0.68798339    -1.70408239     0.93552845
C      0.64561831    -0.97982231     1.04754126
C      1.22909593    -0.80232111    -0.35910793
C      1.15843639    -1.81242684    -1.37293542
C      1.10040683    -2.66433936    -2.22036297
H      0.90929555     1.97033809     0.21282522
H     -0.41902590     1.82504944    -0.95166863
H     -0.77251485     1.88157110     0.78524120
H     -1.28761618    -1.66044679     1.85065179
H     -0.67903161    -2.72148968     0.53151695
H      1.24637620    -0.85629980     1.93879146
H      2.15497200    -0.23130663    -0.34086144
H      1.04429660    -3.40808247    -2.97581553
      15
Molecule      12902 -1527.45280150   CC12OCC1C2C#N
C     -0.06554331     1.50889119     0.03199107
C      0.03520965     0.02142546     0.09930618
O     -1.15869293    -0.73884195    -0.04987441
C     -0.68149917    -1.71295025     0.92338082
C      0.64777154    -0.98137994     1.04607177
C      1.23950390    -0.79332599    -0.35341704
C      1.15580054    -1.80762436    -1.36728293
N      1.08506228    -2.62982223    -2.17798097
H      0.90720722     1.97240231     0.21686580
H     -0.41003215     1.81872990    -0.96025379
H     -0.77973415     1.87898679     0.77329837
H     -1.28582113    -1.66693547     1.83439384
H     -0.67069970    -2.73050377     0.52116184
H      1.25147119    -0.86431946     1.93576999
H      2.17190758    -0.23665111    -0.35054329
      15
Molecule      12903 -1466.63332874   NC12CNC1C2C#N
N     -0.05277952     1.47848662     0.10342805
C     -0.04459397     0.06858101    -0.04970847
C      0.60191663    -0.79362237    -1.15267547
N     -0.48996578    -1.81925592    -1.00762245
C     -1.17992909    -0.94113850    -0.05192653
C     -0.31095522    -0.79385523     1.18082868
C      0.59006422    -1.81769361     1.63670646
N      1.33033744    -2.62183657     2.01516669
H      0.81810066     1.81529967     0.50391822
H     -0.18678213     1.94811171    -0.78654020
H      0.57349701    -0.27938525    -2.11929828
H      1.60791614    -1.18588078    -0.97395531
H     -1.01998700    -1.90524385    -1.86809852
H     -2.25732675    -0.83804282    -0.00377810
H     -0.78017017    -0.21665122     1.97148024
      14
Molecule      12904 -1402.64807072   NC12COC1C2C#N
N     -0.07921683     1.47577612     0.07447605
C     -0.03890018     0.06617983    -0.04266279
C      0.58355285    -0.82286501    -1.13121214
O     -0.51093250    -1.77695934    -1.00635188
C     -1.14968292    -0.95422160    -0.04781751
C     -0.29396179    -0.79555435     1.19770775
C      0.61863316    -1.81001345     1.64415846
N      1.36895605    -2.61735808     1.99554707
H      0.79461670     1.84794582     0.43360070
H     -0.26815997     1.92017284    -0.81832642
H      0.56727296    -0.35329051    -2.12122668
H      1.55992619    -1.27725588    -0.93644434
H     -2.23153697    -0.89626168    -0.03983670
H     -0.77866315    -0.22555628     1.98442968
      16
Molecule      12905 -1614.01083014   OC12CCC1C2C#C
O     -0.07265336     1.42537965    -0.02497369
C     -0.01501426     0.04692957    -0.06417819
C      0.68579450    -0.77491296    -1.15321657
C     -0.50930686    -1.78692979    -1.10218220
C     -1.17895460    -0.91721971    -0.03238545
C     -0.26110490    -0.78674362     1.18698388
C      0.60753002    -1.82928604     1.64899375
C      1.34979699    -2.69950915     2.02500932
H      0.72642530     1.75216729     0.40428815
H      0.72206709    -0.22946594    -2.09837635
H      1.67964075    -1.16206256    -0.91270999
H     -1.07131282    -1.81734546    -2.03726042
H     -0.26333153    -2.80593566    -0.79418797
H     -2.23901928    -0.72057911     0.07133173
H     -0.71789712    -0.18469866     1.96880588
H      1.99828368    -3.46791464     2.36581134
      15
Molecule      12906 -1532.14970987   OC12CCC1C2C#N
O     -0.07937776     1.42315751    -0.02826646
C     -0.01715482     0.04975016    -0.06957145
C      0.69390576    -0.78131048    -1.14532510
C     -0.50090239    -1.79442359    -1.09236792
C     -1.17778354    -0.91605396    -0.03333218
C     -0.26943149    -0.77706884     1.18921364
C      0.60448930    -1.82521414     1.63642432
N      1.32724690    -2.66658829     1.96837742
H      0.75243075     1.76113816     0.32420946
H      0.73457679    -0.24372886    -2.09438811
H      1.68742035    -1.16314151    -0.89653736
H     -1.05977177    -1.82885084    -2.02860460
H     -0.25869743    -2.81266572    -0.77935860
H     -2.23830470    -0.72395263     0.07126921
H     -0.71263863    -0.18507612     1.98373001
      14
Molecule      12907 -1400.24282692   OC12CNC1C2C#N
O     -0.01510246     1.44276409     0.01059708
C     -0.01242144     0.07007359    -0.04581432
C      0.61732718    -0.77863409    -1.15990248
N     -0.49020891    -1.79178453    -1.01225770
C     -1.15998144    -0.90541503    -0.04879580
C     -0.28171783    -0.78686774     1.19179798
C      0.59650677    -1.83035474     1.64489790
N      1.32603935    -2.64751930     2.01676968
H      0.76685383     1.73788918     0.49268479
H      0.58017218    -0.24387218    -2.11279484
H      1.61824323    -1.18707674    -0.99385491
H     -1.02657684    -1.85872349    -1.87086436
H     -2.23459913    -0.78381293     0.00758899
H     -0.75002922    -0.20744193     1.98235568
      14
Molecule      12908 -1418.30003940   OC12COC1C2C#C
O     -0.04190117     1.44058049    -0.01773692
C     -0.01342290     0.06626094    -0.03782492
C      0.58200994    -0.79768194    -1.15178959
O     -0.52023025    -1.74301948    -1.02659456
C     -1.13720421    -0.92448023    -0.04528662
C     -0.26229149    -0.79753307     1.20277765
C      0.62790666    -1.82153168     1.65958524
C      1.39083544    -2.67291684     2.03447218
H      0.69963290     1.75594027     0.51167792
H      0.55162431    -0.29824987    -2.12547685
H      1.55515007    -1.26719581    -0.97912561
H     -2.21767539    -0.84590184    -0.03141229
H     -0.76349450    -0.21743306     1.97564864
H      2.05078212    -3.43495441     2.36746342
      13
Molecule      12909 -1335.66582747   OC12COC1C2C#N
O     -0.04283647     1.43603858    -0.01915200
C     -0.01138613     0.06657215    -0.04015124
C      0.59373891    -0.80908830    -1.14160513
O     -0.51112019    -1.75374227    -1.00866483
C     -1.13432650    -0.92317531    -0.04745258
C     -0.27079438    -0.78810221     1.20755635
C      0.62226900    -1.81820631     1.65480008
N      1.36355132    -2.63654158     2.00047484
H      0.73574381     1.76118193     0.44837154
H      0.56276352    -0.31919381    -2.11924022
H      1.56628309    -1.27646928    -0.96324793
H     -2.21478301    -0.84873859    -0.03149790
H     -0.75815875    -0.21619139     1.99228664
      18
Molecule      12910 -1775.24248560   CC12CCC1C2C=O
C     -0.01810440     1.54629861     0.03354288
C     -0.03181225     0.04478053     0.06035363
C     -1.30947070    -0.81591130     0.02922030
C     -0.63760795    -1.81948708     1.02232333
C      0.62044525    -0.94262019     1.01321489
C      1.18284552    -0.76195112    -0.39351876
C      1.17396517    -1.79953698    -1.44866151
O      2.06729334    -1.94567683    -2.25092666
H      0.97301914     1.94063079     0.27863453
H     -0.29173597     1.92840607    -0.95698396
H     -0.73267481     1.95637459     0.75669239
H     -2.15404970    -0.29519596     0.48737804
H     -1.63229242    -1.19676184    -0.94345383
H     -1.13048906    -1.81836845     1.99666456
H     -0.52519140    -2.85749362     0.69835528
H      1.26702066    -0.75267221     1.86260575
H      2.09480527    -0.17140063    -0.41628101
H      0.28204090    -2.46078757    -1.47761630
      17
Molecule      12911 -1659.41051272   CC12CCC1N2C=O
C      0.25396407     1.41594132    -0.09437413
C     -0.01354519    -0.05279816     0.01992653
C     -1.38764082    -0.74330987     0.12296933
C     -0.74076746    -1.84156597     1.03890877
C      0.60763288    -1.12599045     0.89145420
N      0.89733051    -1.06025023    -0.53015849
C      2.15339415    -0.81942062    -1.04512555
O      3.18541017    -1.28280340    -0.61689554
H      1.30979021     1.64274709     0.08371756
H     -0.00929080     1.79233948    -1.08981246
H     -0.34387400     1.96907881     0.63670993
H     -2.11997006    -0.13458254     0.65846153
H     -1.81603286    -1.07687806    -0.82467810
H     -1.12694035    -1.80937405     2.05956396
H     -0.76597947    -2.86978571     0.67215016
H      1.42713713    -1.05975102     1.59678281
H      2.10505291    -0.20911056    -1.96781574
      17
Molecule      12912 -1648.95432244   CC12CCN1C2C=O
C     -0.08942234     1.46154891    -0.02699106
C     -0.00581190    -0.03718894    -0.03424802
C     -1.20481053    -0.98811036    -0.11289258
C     -0.48863624    -1.81844472     0.97848406
N      0.66168271    -0.83895065     1.04469454
C      1.29049456    -0.75022439    -0.30764603
C      1.46212630    -1.84197941    -1.30087767
O      0.75138435    -2.80863504    -1.45947879
H      0.85327386     1.90635599     0.30340564
H     -0.31798464     1.84288143    -1.02872217
H     -0.88148853     1.79983632     0.64983354
H     -2.12777788    -0.51643028     0.23131605
H     -1.38299317    -1.47840191    -1.07097947
H     -0.99505380    -1.80351593     1.94549929
H     -0.20218005    -2.83643994     0.72185444
H      2.16081320    -0.09962463    -0.26314523
H      2.35225928    -1.68735005    -1.95272265
      16
Molecule      12913 -1582.12142644   CC12COC1C2C=O
C     -0.01683699     1.56837880     0.01014297
C     -0.01286275     0.06929984     0.04873669
C     -1.24799169    -0.83137156     0.09826542
O     -0.55019046    -1.79968398     0.93078461
C      0.58379369    -0.93508203     0.98829742
C      1.21259945    -0.76479670    -0.38161967
C      1.20283247    -1.83499743    -1.40655312
O      2.04719666    -1.94333029    -2.26527019
H      0.96518108     1.97196942     0.27361540
H     -0.26894879     1.93983867    -0.98953849
H     -0.74894732     1.97603804     0.71610776
H     -2.07218818    -0.37532933     0.65896945
H     -1.62933110    -1.26527715    -0.83156238
H      1.13008646    -0.86262156     1.92204525
H      2.12249772    -0.17060210    -0.38553182
H      0.36764473    -2.55978093    -1.32895805
      16
Molecule      12914 -1584.83791493   CC12OCC1C2C=O
C     -0.12018638     1.51940799     0.10386062
C      0.01912626     0.03327009     0.10351861
O     -1.17899267    -0.75012188    -0.01094206
C     -0.65606482    -1.71162832     0.94740861
C      0.67895939    -0.98356939     0.99045492
C      1.20791925    -0.74431961    -0.43626686
C      1.10434888    -1.71807369    -1.54820363
O      2.00520179    -1.94345969    -2.32270143
H      0.85025764     1.99614147     0.26562033
H     -0.51279629     1.86506994    -0.85846390
H     -0.80887656     1.84340930     0.89009554
H     -1.20674241    -1.64393209     1.89189852
H     -0.68873115    -2.74042014     0.57507154
H      1.32959042    -0.86967005     1.84679561
H      2.13945874    -0.18555944    -0.43797892
H      0.12340854    -2.22457322    -1.64720258
      16
Molecule      12915 -1587.71128079   OC12CCC1C2C=O
O     -0.02106204     1.39378107    -0.01465376
C     -0.00387970     0.01649021    -0.03715053
C      0.70784782    -0.82934035    -1.10468447
C     -0.52156660    -1.80003590    -1.09239613
C     -1.19026247    -0.90962088    -0.03557662
C     -0.32830607    -0.78326802     1.22683821
C      0.51534347    -1.85151576     1.80288603
O      0.72435445    -1.97527356     2.98814693
H      0.75541708     1.70606409     0.46393629
H      0.78065789    -0.28119530    -2.04625012
H      1.69118788    -1.23735366    -0.85586599
H     -1.06165044    -1.78559924    -2.04088155
H     -0.33552912    -2.84059885    -0.81724186
H     -2.24603243    -0.67745963     0.02923854
H     -0.78980391    -0.15438080     1.98295449
H      0.97555547    -2.55488809     1.07598631
      20
Molecule      12917 -1892.81454224   CC12CCC1C2CO
C     -0.04987393     1.54670850     0.05968556
C     -0.00556077     0.04515811     0.01543296
C     -1.26128152    -0.84614577     0.06329302
C     -0.50363819    -1.85614973     0.98130784
C      0.73714046    -0.95578807     0.91956947
C      1.18406105    -0.71694699    -0.50813724
C      1.18139751    -1.77170337    -1.59070222
O      2.29907168    -2.64587201    -1.48284997
H      0.94338521     1.96925776     0.24372784
H     -0.41364998     1.96255089    -0.88827828
H     -0.71840871     1.90213849     0.85268813
H     -2.08345256    -0.35631750     0.59169047
H     -1.64485151    -1.21742620    -0.89212280
H     -0.93703862    -1.90728872     1.98227692
H     -0.38999779    -2.87987347     0.60863724
H      1.39808074    -0.74936784     1.75437160
H      2.07721068    -0.09502751    -0.54874193
H      0.23884856    -2.33740667    -1.59247483
H      1.27143661    -1.30049165    -2.57574157
H      2.31178927    -2.97395483    -0.57740065
      19
Molecule      12918 -1766.47743334   CC12CCN1C2CO
C      0.19326125     1.30358986     0.28847355
C      0.05126715    -0.17683617     0.08571861
C     -0.65898595    -0.81463780    -1.11490482
C     -1.34879631    -1.75300902    -0.09728256
N     -0.68710875    -1.07970809     1.07932535
C      0.77714120    -1.18977864     0.89127608
C      1.51526444    -2.40049317     0.36060097
O      2.88625636    -2.09591408     0.13542812
H      0.95509252     1.71945066    -0.38237965
H     -0.74974406     1.82271838     0.08449147
H      0.48937428     1.52954972     1.31675631
H     -1.35874834    -0.12912685    -1.59759964
H     -0.02734535    -1.26046132    -1.89004507
H     -2.42778991    -1.60182728    -0.02965230
H     -1.15546892    -2.82676034    -0.17729038
H      1.28829595    -0.77382262     1.75845512
H      1.50900980    -3.19548336     1.11420215
H      1.04866077    -2.80761449    -0.54532916
H      2.92060317    -1.38234985    -0.51018420
      18
Molecule      12919 -1700.58329151   CC12COC1C2CO
C     -0.09096743     1.56254754     0.00095786
C      0.00368626     0.06515669     0.02803127
C     -0.95248992    -0.88449899    -0.69806383
O     -0.89472583    -1.85056878     0.38501198
C     -0.08475315    -0.95024311     1.15027592
C      1.23776830    -0.70733481     0.47682688
C      1.96563449    -1.76873885    -0.31622751
O      2.71753437    -2.63380622     0.52463675
H      0.49103476     2.00990791     0.81277234
H      0.29573786     1.97032230    -0.94082816
H     -1.12887004     1.89796152     0.10812307
H     -1.96524690    -0.47179069    -0.78394764
H     -0.64810172    -1.30948560    -1.66130649
H     -0.28986643    -0.86360287     2.21196094
H      1.89891570    -0.08609765     1.07940052
H      1.25802325    -2.33735855    -0.93278844
H      2.69385916    -1.30421311    -0.98938304
H      2.08801856    -3.08984520     1.09316015
      18
Molecule      12920 -1703.13474501   CC12OCC1C2CO
C      0.23178468     1.40965803    -0.14770774
C      0.19508124    -0.07395989     0.02262927
O     -1.02937789    -0.74692725    -0.33112486
C     -0.91423108    -1.59971277     0.83943258
C      0.45170122    -1.02001195     1.18264052
C      1.35140440    -1.03187516    -0.04672532
C      1.44860704    -2.16389783    -1.04374731
O      1.91025027    -1.71597980    -2.31211213
H      1.17897295     1.81381009     0.22052342
H      0.14040701     1.67914739    -1.20635359
H     -0.59009306     1.88833875     0.39383318
H     -1.68492201    -1.34237125     1.57498707
H     -0.98765026    -2.66477845     0.59207262
H      0.82331285    -0.82744802     2.18049521
H      2.30339194    -0.54079928     0.14689384
H      2.18396133    -2.90080510    -0.70382149
H      0.48358298    -2.67742459    -1.13642678
H      1.23425416    -1.12857162    -2.66557600
      22
Molecule      12921 -2081.41690572   CCC1C2CCC12C
C      0.03995655     1.42865568    -0.29808174
C      0.02123175    -0.01107529     0.23026120
C     -1.35634484    -0.64030191     0.14447893
C     -1.96403316    -1.25235157    -1.09650678
C     -0.92300865    -2.03734338    -1.90341689
C     -0.62275204    -2.90614961    -0.64132009
C     -1.67880125    -2.11280523     0.14978732
C     -2.62352140    -2.73820469     1.13721605
H      1.03794332     1.87104218    -0.21700487
H     -0.26122672     1.46434372    -1.35035058
H     -0.65303605     2.06513632     0.26362964
H      0.75310635    -0.60887723    -0.32278449
H      0.35469217    -0.02115582     1.27649225
H     -2.10258463    -0.07770046     0.70683251
H     -2.91962058    -0.91379060    -1.48254345
H     -1.36974665    -2.62497726    -2.70844701
H     -0.09108638    -1.46210199    -2.32337680
H     -0.91742179    -3.94921465    -0.78447779
H      0.39965731    -2.89205941    -0.24958079
H     -2.10523194    -3.02196295     2.06213644
H     -3.42722332    -2.04642687     1.41125799
H     -3.08688865    -3.64485731     0.72980899
      20
Molecule      12922 -1893.96288457   CCC1C2CCC12O
C      0.02203696     1.42463643    -0.29818840
C     -0.00985344    -0.00929404     0.24459520
C     -1.38575400    -0.63886382     0.14167493
C     -1.98968520    -1.24603092    -1.11555047
C     -0.93956822    -2.03012136    -1.91363631
C     -0.67516952    -2.93056396    -0.66211751
C     -1.71123467    -2.10656424     0.11512066
O     -2.64414744    -2.67522099     0.96925711
H      1.01976037     1.86490016    -0.20430830
H     -0.26090822     1.44966012    -1.35573116
H     -0.67914055     2.06828326     0.24459855
H      0.72839480    -0.61682684    -0.28963358
H      0.30765038    -0.00907061     1.29602787
H     -2.15059136    -0.09925864     0.70060190
H     -2.93948623    -0.89735876    -1.50292224
H     -1.37008024    -2.59188451    -2.74500986
H     -0.08813174    -1.45547823    -2.29114479
H     -1.02792280    -3.95251325    -0.81724417
H      0.34386190    -2.96570762    -0.26241969
H     -2.31543156    -2.59931061     1.87146327
      20
Molecule      12923 -1891.81617468   CCC1C2COC12C
C      0.10666393     1.37175651    -0.39079213
C     -0.01315542     0.00235036     0.28778459
C     -1.40361753    -0.59007341     0.18608765
C     -2.00725377    -1.17918081    -1.08490311
C     -0.96899940    -2.03088637    -1.80133658
O     -0.65684512    -2.75464529    -0.58219867
C     -1.70527558    -2.05857800     0.11855658
C     -2.53238266    -2.86173919     1.06849300
H      1.12058280     1.77364368    -0.29804822
H     -0.13292914     1.30453374    -1.45734810
H     -0.58159856     2.09861838     0.05498354
H      0.70909703    -0.69917305    -0.14106347
H      0.25241519     0.09367169     1.34885793
H     -2.16274294    -0.04928562     0.75122820
H     -2.95212597    -0.85285482    -1.49966869
H     -1.40085182    -2.70777619    -2.54747260
H     -0.08995371    -1.53187996    -2.22691358
H     -1.91945906    -3.21515661     1.90579614
H     -3.34431632    -2.25416669     1.47847718
H     -2.96386246    -3.73711851     0.57283306
      20
Molecule      12924 -1889.22330555   CCC1C2OCC12C
C      0.19504118     1.49098461     0.15153127
C     -0.16511800     0.01761760    -0.07482450
C      0.56630405    -0.57526809    -1.26136841
C      1.91335791    -1.23387772    -1.16315352
O      2.05711272    -1.93099664     0.07982399
C      0.97641683    -2.82694712    -0.29010038
C      0.71010352    -2.05722428    -1.58429416
C      0.31042006    -2.68189279    -2.88897726
H      1.26741370     1.60620243     0.33966895
H     -0.05703106     2.10220496    -0.72248271
H     -0.34303694     1.90233059     1.01121008
H      0.08481538    -0.55417244     0.82393660
H     -1.24819436    -0.07985005    -0.22377871
H      0.46942587     0.00459454    -2.18009596
H      2.82035602    -0.92926630    -1.67478955
H      1.36497511    -3.83700575    -0.47033570
H      0.18453038    -2.86906970     0.46730143
H     -0.75160531    -2.95670453    -2.89306646
H      0.47043445    -1.99038558    -3.72243771
H      0.88960250    -3.59007427    -3.09250119
      18
Molecule      12925 -1700.91147896   CCC1C2OCC12O
C     -0.02598939     1.46788011    -0.20844429
C      0.01991725    -0.00931030     0.19969904
C     -1.34918984    -0.65582889     0.16505099
C     -1.95330546    -1.29956834    -1.06429270
O     -0.94592703    -1.97101351    -1.83306492
C     -0.66909181    -2.88144608    -0.73632158
C     -1.64338842    -2.13219573     0.17070840
O     -2.40602859    -2.69472695     1.17157534
H      0.97131534     1.91729622    -0.17899348
H     -0.41556905     1.58018000    -1.22544747
H     -0.67212824     2.04623711     0.46140837
H      0.68970685    -0.54882022    -0.47740185
H      0.44238264    -0.10369031     1.20785605
H     -2.11677829    -0.13624495     0.73927067
H     -2.85925765    -0.99128450    -1.57310659
H     -1.01091756    -3.89531093    -0.98465475
H      0.39087984    -2.90818140    -0.45975776
H     -2.90919471    -3.42773525     0.79786205
      20
Molecule      12926 -1889.87842544   COC1C2CCC12C
C      0.15279965     1.07289017    -0.39108564
O     -0.06973241     0.00153655     0.50278199
C     -1.30851894    -0.61048174     0.31309409
C     -1.55246437    -1.63986651    -0.75804749
C     -0.28527070    -2.47052611    -0.98899175
C     -0.25443225    -2.83672044     0.52633449
C     -1.53398901    -2.01430436     0.75476712
C     -2.64076249    -2.41769958     1.68735522
H      1.15061550     1.46681901    -0.18334632
H      0.10415611     0.74531393    -1.43942722
H     -0.58352533     1.87895634    -0.24777337
H     -2.15592083     0.05791191     0.48727964
H     -2.39360229    -1.56690288    -1.43937447
H     -0.46185958    -3.34153281    -1.62337734
H      0.58075398    -1.92528920    -1.37514846
H     -0.41701724    -3.90388585     0.69743554
H      0.62269718    -2.51378181     1.09241118
H     -2.31671307    -2.35175689     2.73356088
H     -3.51848360    -1.77294599     1.57285720
H     -2.95869998    -3.45072303     1.50478859
      18
Molecule      12927 -1702.24305405   COC1C2CCC12O
C      0.10199240     1.07798167    -0.36815213
O     -0.07881143    -0.00568682     0.52254617
C     -1.30493616    -0.64565001     0.35186404
C     -1.55951525    -1.66958874    -0.73302930
C     -0.28052227    -2.47400296    -1.00008324
C     -0.23043165    -2.89683710     0.50277591
C     -1.49198811    -2.06456441     0.75803424
O     -2.53322055    -2.47077523     1.57604944
H      1.09637230     1.48947899    -0.17961670
H      0.03569668     0.75612951    -1.41701243
H     -0.64689410     1.86728596    -0.20130522
H     -2.17404564    -0.01774785     0.56285427
H     -2.41547887    -1.59443209    -1.39329951
H     -0.44338658    -3.32040329    -1.66965130
H      0.57443784    -1.89582523    -1.35951824
H     -0.43187882    -3.96182379     0.63527531
H      0.66022800    -2.61749362     1.07137767
H     -2.39452546    -2.09415474     2.45229548
      18
Molecule      12928 -1697.12571433   COC1C2COC12C
C      0.24587361     1.09771906     0.35829695
O     -0.39819555     0.03403535    -0.31533976
C      0.39324368    -0.53492276    -1.30184298
C      1.48585009    -1.54277643    -0.99856108
C      0.98286708    -2.47971968     0.09391568
O     -0.24006218    -2.75976847    -0.63176439
C      0.19211147    -1.95080639    -1.72715386
C     -0.14196094    -2.43277795    -3.10133097
H      1.18551629     0.77153547     0.82674999
H      0.47124118     1.93206307    -0.32363129
H     -0.43898740     1.44995627     1.13292384
H      0.65244997     0.13886338    -2.12337731
H      2.50835949    -1.45248470    -1.34255661
H      1.58230014    -3.39019440     0.20082846
H      0.78543131    -2.04377198     1.07920687
H     -1.22923683    -2.46179592    -3.23553661
H      0.27625350    -1.76399357    -3.85882368
H      0.24818640    -3.44148906    -3.26785326
      17
Molecule      12929 -1571.12495050   COC1C2NCC12O
C      0.17453693     0.94978509    -0.43223106
O     -0.15693719     0.04274356     0.60551409
C     -1.35543313    -0.62118641     0.38654378
C     -1.56191753    -1.64910075    -0.70347332
N     -0.27439807    -2.31497991    -0.98150162
C     -0.24459421    -2.83724428     0.43178713
C     -1.51692674    -2.05255176     0.77924030
O     -2.49598657    -2.51883622     1.63633651
H      1.12318523     1.41588565    -0.15565261
H      0.29116416     0.42592029    -1.38838082
H     -0.58755692     1.73630436    -0.54111086
H     -2.25555167    -0.02534221     0.56606250
H     -2.36091942    -1.58987259    -1.43348962
H     -0.42107920    -3.08843965    -1.62250259
H     -0.42631084    -3.91409791     0.48689259
H      0.66748420    -2.57948028     0.97721706
H     -2.43781127    -2.02564466     2.46234651
      18
Molecule      12930 -1695.52556519   COC1C2OCC12C
C      0.27528193     0.94818172     0.44470421
O     -0.43818763     0.08196531    -0.42111858
C      0.36973188    -0.52829788    -1.36908581
C      1.40043521    -1.56409812    -1.00898750
O      1.02261677    -2.26546380     0.17196002
C     -0.18710702    -2.73815153    -0.47921186
C      0.12642488    -1.96057884    -1.76077958
C     -0.15175406    -2.43781616    -3.15607010
H      1.03878423     0.39990780     1.01024856
H      0.75809431     1.76723051    -0.10915058
H     -0.45289783     1.37448737     1.13868540
H      0.66525422     0.11247353    -2.20517343
H      2.45226730    -1.54410187    -1.27601113
H     -0.14431845    -3.82479280    -0.61666331
H     -1.09148336    -2.45599149     0.06799814
H     -1.22482783    -2.39972938    -3.37942130
H      0.35918384    -1.81434174    -3.89625948
H      0.18390189    -3.47086881    -3.29963396
      16
Molecule      12931 -1506.78389461   COC1C2OCC12O
C      0.26180244     0.96254333     0.38413682
O     -0.45581072     0.06439932    -0.44692180
C      0.34468191    -0.56809553    -1.38493250
C      1.40101452    -1.59012642    -1.02096498
O      1.04874315    -2.27928164     0.17425100
C     -0.16251575    -2.79450563    -0.44519951
C      0.11728862    -2.00987315    -1.72884038
O     -0.10124733    -2.49433667    -3.00107514
H      1.04225808     0.43833657     0.94907588
H      0.72387508     1.77252277    -0.19935749
H     -0.46002724     1.39653049     1.07968822
H      0.63079923     0.03773245    -2.25007827
H      2.44558885    -1.55115913    -1.30805044
H     -0.08614411    -3.87611364    -0.59716444
H     -1.06188613    -2.53881389     0.12229871
H     -0.88593417    -2.06488849    -3.35965493
      18
Molecule      12932 -1705.22811660   OCC1C2CCC12O
O      0.13124957     1.27886039    -0.35549420
C      0.06546542    -0.02604423     0.20577914
C     -1.32604269    -0.60943200     0.12616631
C     -1.93860504    -1.21244451    -1.13349456
C     -0.90951486    -2.04093245    -1.91585054
C     -0.68831522    -2.93754518    -0.65345858
C     -1.69865508    -2.06649378     0.10793936
O     -2.65803605    -2.58989155     0.95822463
H     -0.25428248     1.22614602    -1.23655480
H      0.79953898    -0.69615487    -0.26493584
H      0.36761984     0.09011753     1.25272231
H     -2.06614488    -0.02699797     0.67225151
H     -2.87522628    -0.83702362    -1.52733755
H     -1.35384592    -2.59375311    -2.74565324
H     -0.03340462    -1.50343666    -2.29205541
H     -1.08345320    -3.94494855    -0.80082748
H      0.32525462    -3.01199433    -0.24698338
H     -2.33612964    -2.51988073     1.86342156
      16
Molecule      12933 -1512.02548120   OCC1C2OCC12O
O      0.06761041     1.30818459    -0.31692439
C      0.06378341    -0.00873034     0.21498656
C     -1.31617973    -0.62581391     0.17815181
C     -1.91866631    -1.24635906    -1.06509428
O     -0.91330381    -1.92346363    -1.83209358
C     -0.67068734    -2.85768212    -0.74633951
C     -1.63646371    -2.09718838     0.16267751
O     -2.41884894    -2.65372811     1.14932407
H     -0.18557278     1.23885805    -1.24351677
H      0.78134083    -0.64994554    -0.31354774
H      0.40479139     0.08642075     1.25088609
H     -2.06730787    -0.08200485     0.74853656
H     -2.81576411    -0.91568286    -1.57506035
H     -1.04105940    -3.85685323    -1.01233449
H      0.38538177    -2.92148295    -0.46319435
H     -2.93092557    -3.37525332     0.76528353
      16
Molecule      12934 -1598.64814332   CC12C(O)C1CC2=O
C     -0.05464758     1.56366529     0.00902909
C      0.03265797     0.06408110     0.01817510
C     -0.83380909    -0.82099632     0.87389872
O     -1.64370405    -1.78600880     0.26518452
C      0.63732687    -0.98836517     1.03593204
C      1.18650502    -1.84629230    -0.11308241
C      0.65176734    -0.76256114    -1.07738684
O      0.86029240    -0.52518519    -2.23342913
H      0.89463011     2.01247313    -0.29944106
H     -0.82324629     1.89786252    -0.69593996
H     -0.31384758     1.95461233     0.99765410
H     -1.32452839    -0.26718969     1.67649789
H     -1.80693975    -2.48726583     0.90571960
H      1.15879664    -0.77293091     1.96032134
H      2.27798403    -1.88968092    -0.15788075
H      0.77253790    -2.85150807    -0.21602349
      15
Molecule      12935 -1484.25881471   CC12C(O)C1NC2=O
C     -0.01296145     1.58372229     0.05919354
C      0.04863476     0.08497263     0.04407708
C     -0.85875878    -0.83110380     0.84178501
O     -1.62291185    -1.78922732     0.17925919
C      0.62884877    -0.95820873     1.01921602
N      1.24982071    -1.66315567    -0.10430926
C      0.67787816    -0.78204684    -1.04682408
O      0.72033121    -0.75491097    -2.24164136
H      0.97558701     2.02342157    -0.10615585
H     -0.67514548     1.94375165    -0.73509352
H     -0.39729278     1.95926640     1.01233858
H     -1.37295383    -0.31316848     1.65516618
H     -1.84244431    -2.48783770     0.80559375
H      1.17308226    -0.79967130     1.94213696
H      1.17092002    -2.66775085    -0.22115562
      15
Molecule      12936 -1470.57220568   CC12C(O)C1OC2=N
C      0.00405287     1.60399127     0.02063759
C      0.02356216     0.10511697     0.01242899
C     -0.90327066    -0.79829778     0.86061216
O     -1.74456024    -1.78088740     0.36991368
C      0.56396097    -0.96700185     0.97068014
O      0.99737419    -1.78667670    -0.15209369
C      0.62981370    -0.76045229    -1.03981668
N      0.83607002    -0.64959976    -2.26873943
H      0.99674628     2.01677358    -0.18426233
H     -0.67997494     1.98021451    -0.74659517
H     -0.33326999     1.98752994     0.98816086
H     -1.37706697    -0.24307173     1.66625141
H     -1.18888620    -2.44268568    -0.06219708
H      1.22023374    -0.92843189     1.83088084
H      1.33061172    -1.46038012    -2.64379587
      14
Molecule      12937 -1421.05857103   CC12C(O)C1OC2=O
C      0.00501346     1.60679790     0.03062249
C      0.03286525     0.10773919     0.02973400
C     -0.89827412    -0.80264666     0.88300192
O     -1.73620308    -1.78403592     0.39275123
C      0.56791506    -0.96094306     0.98699891
O      0.99608020    -1.79128346    -0.13045155
C      0.63333292    -0.77342077    -1.02731356
O      0.84037862    -0.74680039    -2.19447521
H      0.99710911     2.02808064    -0.16002072
H     -0.67242339     1.97660766    -0.74549621
H     -0.34779615     1.99097760     0.99222057
H     -1.37909813    -0.23824703     1.67837534
H     -1.18303804    -2.45970221    -0.02170723
H      1.23231170    -0.90852032     1.83942213
      18
Molecule      12938 -1785.51607063   CC1C2CC(=O)C12C
C     -0.01586626     1.56086332     0.04827488
C      0.11235965     0.05026077     0.06497083
C      1.35097546    -0.72952805    -0.22753340
C      2.59831140    -0.00867512     0.30005452
C      1.95919797    -0.10811487     1.70972854
O      2.39507244     0.06134906     2.81519510
C      0.71215541    -0.77409047     1.20328109
C     -0.05418343    -1.83008670     1.94853719
H      0.87017470     2.06407086     0.44209770
H     -0.18040765     1.92245234    -0.97279548
H     -0.86967831     1.87893898     0.65543324
H     -0.78125008    -0.44818846    -0.30975948
H      1.37131876    -1.54512539    -0.93963591
H      3.50530659    -0.61977806     0.26813830
H      2.82595986     0.98205775    -0.10215274
H     -0.65704926    -1.38434316     2.74721116
H     -0.73336547    -2.36994089     1.28118368
H      0.62056756    -2.55669829     2.41246136
      16
Molecule      12939 -1595.92914480   CC1C2CC(=O)C12O
C     -0.02581571     1.53889062     0.00291884
C      0.14244429     0.03348841    -0.04905986
C      0.73815238    -0.75452727    -1.17551773
C      1.91388526    -0.00458231    -1.81249606
C      2.61627882    -0.06449267    -0.42580456
O      3.74376807     0.13229703    -0.07226016
C      1.43211245    -0.73456331     0.22313026
O      1.50903915    -1.73489669     1.16442356
H      0.82049375     2.07257400    -0.43564865
H     -0.92929128     1.84477404    -0.53574974
H     -0.12619802     1.87991992     1.03870557
H     -0.67990942    -0.50893888     0.41738081
H      0.23295863    -1.60156876    -1.62033627
H      2.47688087    -0.60410554    -2.53378652
H      1.71740037     0.98010689    -2.24325842
H      1.33575920    -1.35986890     2.03458556
      17
Molecule      12940 -1672.67606289   CC1C2NC(=O)C12C
C      0.07559354     1.57603931     0.06332617
C      0.10326401     0.06379054     0.08317722
C      1.31261444    -0.78512361    -0.19226828
N      2.54280110    -0.20748846     0.35707707
C      1.99372479    -0.12596645     1.65140089
O      2.42707829     0.32160389     2.67577163
C      0.69970720    -0.80393102     1.20521100
C     -0.05619314    -1.85504009     1.96302652
H      1.01395480     2.00953270     0.41895290
H     -0.10410909     1.94546773    -0.95220849
H     -0.72578648     1.95704430     0.70423383
H     -0.81325111    -0.39137521    -0.29391014
H      1.36325729    -1.59057161    -0.91417836
H      3.05319601     0.55658491    -0.07216222
H     -0.53705288    -1.42321019     2.84718909
H     -0.83867983    -2.30460156     1.34387324
H      0.60836416    -2.65523081     2.30468115
      15
Molecule      12941 -1482.35808853   CC1C2NC(=O)C12O
C      0.05837495     1.55933278     0.04956744
C      0.09681194     0.04901164     0.10539761
C      1.31198454    -0.80405004    -0.16290521
N      2.54076239    -0.20663161     0.37186344
C      2.02225188    -0.13375462     1.68067539
O      2.47014087     0.31172119     2.69800468
C      0.71659982    -0.80117688     1.23132066
O      0.04421868    -1.81881964     1.86267115
H      0.99917848     2.00560179     0.38275222
H     -0.13423112     1.90351843    -0.97230878
H     -0.73724140     1.95410839     0.68953643
H     -0.81655984    -0.43801341    -0.23682209
H      1.36016816    -1.62360670    -0.86760458
H      3.02454018     0.57034400    -0.06438325
H     -0.55914093    -1.43255733     2.50720571
      17
Molecule      12942 -1658.60541807   CC1C2OC(=N)C12C
C      0.02084619     1.55730177     0.01821817
C      0.10083870     0.04839792     0.06620979
C      1.35024220    -0.73712664    -0.14195091
O      2.49063715    -0.00787556     0.38883568
C      1.95024893    -0.10791756     1.67175216
N      2.43808076     0.20556681     2.78280585
C      0.68975751    -0.78140810     1.22497971
C     -0.05554900    -1.83456242     1.98978148
H      0.95497672     2.01478688     0.35016793
H     -0.17512473     1.89712185    -1.00429544
H     -0.78810608     1.92554395     0.65667187
H     -0.77189362    -0.46313120    -0.33959842
H      1.55923049    -1.50257905    -0.87769390
H      3.36950663     0.61164017     2.67758763
H     -0.60776811    -1.39001457     2.82423090
H     -0.77653866    -2.34940717     1.34762966
H      0.62931210    -2.58037328     2.40490137
      16
Molecule      12943 -1536.77319964   CC1C2OC(=N)C12N
C      0.00972006     1.56025149     0.01554868
C      0.09262896     0.05213077     0.07479150
C      1.33830754    -0.73531171    -0.13624222
O      2.48029964    -0.00827461     0.39640860
C      1.95583613    -0.11193090     1.68624552
N      2.46664342     0.16394264     2.79707252
C      0.67885929    -0.76398041     1.23932703
N     -0.08412283    -1.76100714     1.89326408
H      0.94722779     2.02123145     0.33297918
H     -0.19697038     1.88955319    -1.00812161
H     -0.79362240     1.93466097     0.65765190
H     -0.78004706    -0.47591743    -0.30712272
H      1.54174135    -1.51079018    -0.86159832
H      3.40769250     0.54669701     2.69058561
H      0.51395021    -2.36490131     2.44890342
H     -0.75897264    -1.34338121     2.52652048
      15
Molecule      12944 -1469.29334138   CC1C2OC(=N)C12O
C     -0.02369934     1.54637240     0.01530145
C      0.09124845     0.04065752     0.08967474
C      1.35253128    -0.73583357    -0.14183555
O      2.48664792     0.00326205     0.39761824
C      1.97195365    -0.11773846     1.68854644
N      2.49118802     0.11662505     2.80418537
C      0.69202441    -0.75065785     1.24049448
O     -0.06429064    -1.64479042     1.94888613
H      0.90684961     2.02785392     0.32352711
H     -0.24313004     1.86282345    -1.00962891
H     -0.82962883     1.90671439     0.66152156
H     -0.77322462    -0.50821117    -0.28465144
H      1.56493054    -1.49286976    -0.88375716
H      3.43748021     0.48844314     2.70702849
H      0.53125968    -2.18878074     2.47858479
      16
Molecule      12945 -1608.96816405   CC1C2OC(=O)C12C
C      0.02489032     1.55374416     0.01156968
C      0.09792618     0.04403347     0.05505026
C      1.34010538    -0.74785055    -0.15412337
O      2.48587378    -0.01799535     0.36754529
C      1.96410400    -0.11908336     1.65409547
O      2.48726529     0.20300005     2.67069517
C      0.68818169    -0.79572149     1.21265632
C     -0.05994666    -1.84299571     1.98345703
H      0.96635235     2.00807273     0.32681030
H     -0.18637947     1.89334370    -1.00781444
H     -0.77332987     1.92436132     0.66182259
H     -0.78340460    -0.46029368    -0.34182816
H      1.54611274    -1.52171098    -0.88086446
H     -0.60009292    -1.39496897     2.82388912
H     -0.79305041    -2.34723881     1.34688147
H      0.61847296    -2.60031768     2.38841601
      15
Molecule      12946 -1486.92823999   CC1C2OC(=O)C12N
C      0.01976688     1.55945258     0.01538895
C      0.08852109     0.05008100     0.06691531
C      1.32316241    -0.74761161    -0.14645615
O      2.47196295    -0.02551406     0.37687501
C      1.96861523    -0.13262572     1.67301074
O      2.51878144     0.15131477     2.68679849
C      0.67209761    -0.78203321     1.23025000
N     -0.10077444    -1.77102618     1.88001225
H      0.96818342     2.01229704     0.31155760
H     -0.20609572     1.89120073    -1.00329890
H     -0.76737810     1.93898979     0.67409001
H     -0.79606350    -0.46597201    -0.30453746
H      1.51929007    -1.53350247    -0.86165636
H      0.48158068    -2.40946936     2.41198235
H     -0.77033342    -1.35759012     2.52065331
      14
Molecule      12947 -1418.92127378   CC1C2OC(=O)C12O
C     -0.00462798     1.54423589     0.02704540
C      0.08966797     0.03634199     0.08359910
C      1.33645390    -0.75268764    -0.15851126
O      2.48022818    -0.02234802     0.36950760
C      1.99177138    -0.14432550     1.66926909
O      2.55041675     0.11981978     2.68243806
C      0.69229783    -0.78139701     1.22542145
O     -0.07886983    -1.66908759     1.92420283
H      0.94025577     2.01188371     0.31190644
H     -0.24739874     1.87017063    -0.98944130
H     -0.78918489     1.90932230     0.69626040
H     -0.79135636    -0.49491025    -0.27751293
H      1.53768901    -1.51862282    -0.89365892
H      0.49522332    -2.32669702     2.33483618
      17
Molecule      12948 -1658.88465978   CC1N2CC(=O)C12C
C     -0.05823918     1.56300465    -0.00862153
C      0.08194577     0.05888979     0.10177442
N      1.26808078    -0.72135058    -0.27108027
C      2.46977793     0.09625173     0.11787146
C      2.02872261     0.02720377     1.59014088
O      2.57435956     0.21192131     2.64127099
C      0.76935381    -0.69422995     1.19836327
C      0.17384313    -1.85265133     1.94036897
H      0.75977721     2.11738059     0.45401668
H     -0.12673837     1.86245631    -1.06017334
H     -0.98414814     1.87469534     0.48482240
H     -0.81158291    -0.46386597    -0.23961948
H      3.38576467    -0.47948006    -0.04157376
H      2.56277242     1.06646156    -0.37495164
H     -0.38658373    -1.49755539     2.81178828
H     -0.51152700    -2.41262511     1.29836485
H      0.95171464    -2.53410343     2.29768154
      17
Molecule      12949 -1655.10705278   CN1C2CC(=O)C12C
C     -0.10993249     1.51427429     0.02331770
N      0.11730987     0.07367808     0.09082335
C      1.38515253    -0.54998803    -0.17267805
C      2.57276382     0.30323004     0.30261009
C      1.93584906     0.23097747     1.71686443
O      2.32791050     0.53053254     2.80871899
C      0.75262090    -0.58989709     1.22754457
C      0.01827343    -1.64065675     2.00374023
H      0.71562292     2.14333279     0.38071000
H     -0.32086203     1.78089089    -1.01685620
H     -0.99669830     1.74865459     0.61882262
H      1.43231828    -1.36366375    -0.88823302
H      3.52888839    -0.22908755     0.30291574
H      2.71269812     1.28250348    -0.16157382
H     -0.63059369    -1.18139707     2.75721752
H     -0.60761890    -2.23695487     1.33525379
H      0.71651444    -2.30184026     2.52604342
      14
Molecule      12950 -1362.19065272   NC12C(O)C1NC2=O
N     -0.14277955     1.49494621    -0.17795750
C     -0.06436689     0.08960881    -0.02246352
C     -0.34741801    -0.83613146    -1.18904721
O      0.61101826    -1.77615337    -1.56509610
C     -1.18482719    -0.97915895     0.04695874
N     -0.45411994    -1.66472797     1.11536311
C      0.62302231    -0.74753983     1.06056870
O      1.64320620    -0.67931950     1.68119098
H     -0.18979304     1.95987665     0.72292940
H      0.67550267     1.85132805    -0.66174873
H     -0.83521306    -0.30850261    -2.01061711
H      0.16822479    -2.47564951    -2.05804132
H     -2.25476217    -0.82952737     0.10901816
H     -0.26654139    -2.66035462     1.06962319
      14
Molecule      12951 -1348.82156348   NC12C(O)C1OC2=N
N     -0.10758287     1.51043934    -0.13072657
C     -0.02238062     0.10493723    -0.03049730
C     -0.35648538    -0.80519323    -1.23308030
O      0.48158894    -1.76714107    -1.76780699
C     -1.11127798    -0.99038027     0.02481618
O     -0.28182173    -1.78449165     0.91997393
C      0.65248466    -0.73628453     1.00624781
N      1.62852982    -0.58679047     1.77451412
H     -0.11892928     1.94509869     0.78654210
H      0.68413958     1.88883447    -0.64063428
H     -0.87001968    -0.24136144    -2.00683347
H      0.62497827    -2.43253265    -1.08216786
H     -2.17361144    -0.96361699     0.22674619
H      1.74518068    -1.38446940     2.40105646
      13
Molecule      12952 -1299.15669905   NC12C(O)C1OC2=O
N     -0.12706551     1.51604057    -0.14781627
C     -0.03971097     0.11429749    -0.03316079
C     -0.36957609    -0.80955725    -1.24167961
O      0.47197188    -1.76889537    -1.76675001
C     -1.12026639    -0.98410507     0.01617183
O     -0.29359507    -1.78360389     0.90651479
C      0.64344374    -0.73719910     1.00631530
O      1.56272773    -0.67270950     1.75218681
H     -0.17760254     1.97179430     0.75696841
H      0.66269380     1.90175337    -0.65406158
H     -0.86878374    -0.23886361    -2.01996265
H      0.60057402    -2.44442238    -1.08749677
H     -2.17986298    -0.94225606     0.22688721
      15
Molecule      12953 -1412.09585328   NC1C2NC(=N)C12O
N     -0.13152481     1.48138567     0.15998856
C     -0.11747982     0.04682505     0.04413464
C     -0.51903529    -0.82195469     1.21250430
N     -1.60923738    -0.20904738     1.98550281
C     -2.44689529    -0.15282385     0.82225363
N     -3.65436903     0.13990721     0.60873156
C     -1.39662427    -0.74791570    -0.06288469
O     -1.59979208    -1.58302313    -1.13083703
H      0.79937768     1.83132423     0.36408652
H     -0.43038906     1.90826698    -0.71102862
H      0.65482664    -0.42347798    -0.57159044
H      0.07112281    -1.63106924     1.62222408
H     -1.39536324     0.69588039     2.39815753
H     -4.10768890     0.47943944     1.45965262
H     -2.40010555    -2.09226186    -0.95539644
      15
Molecule      12954 -1413.08229817   NC1C2OC(=N)C12N
N     -0.04141075     1.45997748    -0.18163536
C     -0.06933764     0.03234404    -0.02261804
C     -0.48122674    -0.72740990     1.19805969
O     -1.52072692     0.01955271     1.88883485
C     -2.37951831    -0.13899212     0.79717863
N     -3.60346037     0.10452934     0.68475990
C     -1.34948110    -0.79696844    -0.07369500
N     -1.53581184    -1.81074468    -1.04216555
H     -0.72941709     1.88757580     0.43205717
H      0.86384214     1.81509732     0.11438190
H      0.71279839    -0.47198288    -0.58602884
H      0.04151572    -1.48757484     1.76294376
H     -3.98735945     0.50359881     1.54297724
H     -2.33846758    -2.38806206    -0.81146571
H     -1.70496274    -1.40691939    -1.95804481
      14
Molecule      12955 -1363.37037052   NC1C2OC(=O)C12N
N     -0.05030735     1.46196381    -0.16602963
C     -0.06121218     0.03363967    -0.02429641
C     -0.46726177    -0.73616467     1.18585844
O     -1.50054998     0.01212893     1.88353577
C     -2.37664907    -0.15432463     0.80597339
O     -3.53470822     0.10519570     0.77456425
C     -1.34082843    -0.81399595    -0.07797466
N     -1.51354147    -1.82041689    -1.05325014
H     -0.65747098     1.88247110     0.53275972
H      0.88525996     1.81216484     0.01920578
H      0.71551686    -0.45608768    -0.60750593
H      0.04686583    -1.50665536     1.74366341
H     -2.28497838    -2.43808474    -0.82345271
H     -1.69452130    -1.42065778    -1.96807212
      14
Molecule      12956 -1412.18433212   OC1C2CC(=O)C12O
O     -0.12351627     1.37703008     0.20038740
C     -0.08502130    -0.00592416    -0.00115168
C     -1.35120455    -0.77245297     0.01033032
C     -2.44623454     0.01171802    -0.72120288
C     -1.59249252    -0.14196310    -1.99842154
O     -1.87681984    -0.20128483    -3.16841068
C     -0.39118304    -0.67471948    -1.30827066
O      0.51988854    -1.50297758    -1.89646775
H      0.60559593     1.77360727    -0.28836058
H      0.74376076    -0.51403379     0.49725560
H     -1.51590800    -1.63746287     0.63861025
H     -3.39691046    -0.51562934    -0.82482017
H     -2.61285292     1.02785809    -0.36233547
H      0.09090722    -1.89128613    -2.67142177
      14
Molecule      12957 -1346.91079715   OC1C2NC(=N)C12O
O      0.04846448     1.38385851     0.34025109
C     -0.04745071     0.00793404     0.13586268
C     -0.51754902    -0.86813450     1.25192571
N     -1.62383347    -0.24314484     1.99105945
C     -2.40985724    -0.11751033     0.80178480
N     -3.58804830     0.25170765     0.54642882
C     -1.35224423    -0.73084300    -0.06321834
O     -1.53916700    -1.52379204    -1.16307556
H     -0.26000369     1.83118696    -0.45524447
H      0.75020126    -0.43326043    -0.46604665
H      0.02808749    -1.70426144     1.66922616
H     -1.40624696     0.62381420     2.47502170
H     -4.05955977     0.59619757     1.38528831
H     -2.34092704    -2.04195761    -1.02378011
      13
Molecule      12958 -1293.89565966   OC1C2NC(=O)C12O
O     -0.22573923     1.41235428     0.03191609
C     -0.13809133     0.02278938     0.02307570
C     -0.48194946    -0.82856739     1.21957601
N     -1.55270038    -0.22285157     2.01711930
C     -2.43258719    -0.15203634     0.91364316
O     -3.54229439     0.27548225     0.79954175
C     -1.40200970    -0.82152610    -0.00375276
O     -1.62155334    -1.82388987    -0.91483559
H      0.58482928     1.76565079     0.41523494
H      0.63703615    -0.40011210    -0.62006121
H      0.11847345    -1.63794837     1.61421952
H     -1.38907860     0.59700537     2.59116946
H     -1.90256257    -1.42339178    -1.74564272
      13
Molecule      12959 -1279.95114424   OC1C2OC(=N)C12O
O     -0.00363642     1.39277150    -0.03581731
C     -0.10675377     0.01370200    -0.02696129
C     -0.50627160    -0.77089703     1.17011034
O     -1.49057871     0.01984538     1.89697783
C     -2.41169195    -0.12615446     0.84198097
N     -3.61971438     0.18240280     0.77237019
C     -1.42084254    -0.80218789    -0.05459204
O     -1.67325530    -1.82106159    -0.93386787
H     -0.43098871     1.71570410     0.76825501
H      0.64837099    -0.45478766    -0.65362846
H      0.01939063    -1.53883137     1.72165472
H     -3.95354282     0.61681816     1.63391469
H     -1.86247121    -1.43995185    -1.79906987
      12
Molecule      12960 -1230.13316750   OC1C2OC(=O)C12O
O      0.02173292     1.39029095    -0.01921265
C     -0.07205359     0.01374830    -0.01659912
C     -0.47879660    -0.78030373     1.16695889
O     -1.45972771     0.01044000     1.89520124
C     -2.38998093    -0.13655742     0.84810351
O     -3.52795814     0.18778037     0.85175008
C     -1.39015066    -0.81268772    -0.05922361
O     -1.64065820    -1.81684180    -0.95282854
H     -0.39358378     1.71135153     0.79245321
H      0.67978940    -0.44564856    -0.65461416
H      0.03390440    -1.56147792     1.71109833
H     -1.72409800    -1.43633568    -1.83475531
      18
Molecule      12961 -1714.73614007   CC12C(O)C1CC2O
C     -0.05259146     1.54303252     0.01361016
C      0.04578672     0.04374092     0.00405687
C     -0.83399753    -0.84017759     0.82247338
O     -1.60650726    -1.84120353     0.19348533
C      0.64630723    -0.96557236     1.02949924
C      1.25767910    -1.79838056    -0.09856017
C      0.67882542    -0.77593162    -1.13766783
O     -0.14980881    -1.22508442    -2.17528677
H      0.91824555     2.00690730    -0.19401346
H     -0.75567496     1.88842211    -0.75351190
H     -0.40306453     1.91984985     0.98013963
H     -1.36681576    -0.32378948     1.62118651
H     -1.61406818    -2.62055985     0.75957922
H      1.10590602    -0.76567645     1.99094769
H      2.34932655    -1.82116072    -0.08719580
H      0.88405805    -2.82213634    -0.19585916
H      1.48809149    -0.21323977    -1.61223494
H     -0.89519419    -1.66491121    -1.74524678
      22
Molecule      12962 -2081.07177551   CC1C2CC(C)C12C
C      0.13108871     1.63544797    -0.36946329
C      0.24498400     0.13431493    -0.18316140
C      1.48035301    -0.69386708    -0.42112713
C      2.73460811     0.00926710     0.11365568
C      2.11894448    -0.02386257     1.55306622
C      2.07402344     1.22470296     2.42974532
C      0.82841341    -0.64194553     0.97571721
C      0.03112125    -1.68553285     1.71017468
H      1.06825784     2.16292628    -0.18142270
H     -0.16534328     1.86335113    -1.39990382
H     -0.62937770     2.06329722     0.29359415
H     -0.64142359    -0.38194817    -0.55249050
H      1.48929416    -1.51328185    -1.13184636
H      3.64257459    -0.59174702     0.02902424
H      2.94476919     0.99905484    -0.30585807
H      2.63245129    -0.81286592     2.11579059
H      1.58834732     2.06886712     1.93504700
H      1.52598525     1.02688390     3.35819964
H      3.08639326     1.53915671     2.70864486
H     -0.54445668    -1.24420448     2.53391435
H     -0.68249690    -2.18506212     1.04622614
H      0.68203549    -2.45600298     2.14107401
      20
Molecule      12963 -1894.13231213   CC1C2CC(C)C12O
C      0.10351094     1.60817216    -0.37946439
C      0.23206172     0.11502944    -0.15055294
C      1.47543392    -0.72008420    -0.37965900
C      2.73178754     0.00172755     0.12693756
C      2.13864231    -0.00714252     1.57972920
C      2.10987783     1.25150652     2.44067394
C      0.84842369    -0.61893189     1.01306977
O      0.14783055    -1.60776542     1.69323645
H      1.03436617     2.14591901    -0.18967504
H     -0.18014895     1.80761308    -1.41903182
H     -0.66884988     2.04679332     0.26266080
H     -0.64855621    -0.43750893    -0.47836723
H      1.47375202    -1.55783377    -1.06649626
H      3.64348139    -0.59221522     0.03627738
H      2.92309376     0.98820417    -0.30743673
H      2.63817650    -0.80528548     2.13977025
H      1.63342419     2.09512623     1.93454146
H      1.56067932     1.06950784     3.37176940
H      3.12491864     1.55907446     2.71617319
H     -0.63098968    -1.20763287     2.09347951
      20
Molecule      12964 -1896.91406161   CC1C2CC(O)C12C
C     -0.04645502     1.56505881    -0.02761177
C      0.09187974     0.05833479     0.07171216
C      1.33532659    -0.73778521    -0.22087176
C      2.58579907    -0.00581799     0.27505464
C      1.99291664    -0.06453504     1.72442154
O      1.78847728     1.12830449     2.45749744
C      0.72060218    -0.72662823     1.19880345
C     -0.02099846    -1.79371440     1.95568826
H      0.80239854     2.08952171     0.41038917
H     -0.15130789     1.87482017    -1.07409671
H     -0.94083797     1.89991717     0.50911839
H     -0.79377210    -0.46364016    -0.29076348
H      1.33988067    -1.55276776    -0.93575099
H      3.50826198    -0.58273610     0.17445516
H      2.75184406     0.99595088    -0.13259644
H      2.56004041    -0.78825600     2.32745203
H      2.64051634     1.42539067     2.79262182
H     -0.58377427    -1.36498686     2.79367637
H     -0.73689606    -2.31308142     1.31017632
H      0.66363353    -2.54509937     2.36727879
      18
Molecule      12965 -1709.88674690   CC1C2CC(O)C12O
C     -0.06821792     1.54253847    -0.05047930
C      0.08134273     0.04098042     0.09643820
C      1.33385541    -0.76442238    -0.17973800
C      2.58271904    -0.01299609     0.29110740
C      2.00699655    -0.04647825     1.75200022
O      1.81643474     1.15624852     2.47088601
C      0.73518280    -0.70172942     1.23158377
O      0.08822120    -1.71595428     1.92102245
H      0.76901565     2.08533091     0.38902238
H     -0.15409947     1.82326723    -1.10654944
H     -0.97549645     1.88715140     0.45802901
H     -0.79665622    -0.51622080    -0.22916000
H      1.32969635    -1.59947993    -0.86904814
H      3.50940782    -0.58172283     0.18632055
H      2.72929031     0.98562244    -0.12939522
H      2.55842322    -0.78024599     2.35462623
H      2.66661341     1.43397148     2.82634296
H     -0.64652226    -1.32683330     2.40738419
      20
Molecule      12966 -1892.24413614   CC1C2OC(C)C12C
C      0.03414332     1.63805202    -0.31164588
C      0.16087886     0.13755152    -0.15039399
C      1.42547624    -0.62154404    -0.41000473
O      2.56795070     0.12944263     0.01649100
C      2.15198766    -0.01262174     1.40810339
C      2.24521876     1.25097895     2.24104596
C      0.82200064    -0.64684509     0.98281904
C      0.11969219    -1.72411625     1.75836835
H      1.01410059     2.11656422    -0.26768391
H     -0.40546912     1.87305414    -1.28718699
H     -0.60891354     2.08231998     0.45575890
H     -0.71022435    -0.41756828    -0.49876621
H      1.58090986    -1.38737579    -1.16282808
H      2.77948767    -0.79170534     1.86750766
H      3.27646203     1.61948381     2.24707807
H      1.59618798     2.04595832     1.87230457
H      1.96492766     1.02805634     3.27661740
H     -0.43965270    -1.30920702     2.60604853
H     -0.59657914    -2.26318926     1.13002819
H      0.83087440    -2.45730721     2.15670965
      18
Molecule      12967 -1704.04337872   CC1C2OC(C)C12O
C      0.11603108     1.62237847    -0.39295716
C      0.22008351     0.12661695    -0.18328891
C      1.49181612    -0.66185618    -0.35792584
O      2.62001228     0.08223675     0.11557170
C      2.13830392    -0.02006009     1.49347348
C      2.21727523     1.25929697     2.30071390
C      0.82304850    -0.62593780     0.99540902
O      0.15538108    -1.63205397     1.66948577
H      1.09797115     2.09073901    -0.30377671
H     -0.26307523     1.83493042    -1.39823700
H     -0.56396055     2.09558857     0.32388624
H     -0.63106847    -0.44807750    -0.54913163
H      1.66629026    -1.45046109    -1.08035798
H      2.70809331    -0.81406980     1.99627359
H      1.62227470     2.06418566     1.86657532
H      1.85763920     1.06993080     3.31829758
H      3.25640810     1.59664522     2.37280816
H     -0.62937969    -1.25378374     2.08021962
      20
Molecule      12968 -1896.44719456   CC1CC2C(O)C12C
C     -0.15461204     1.51889255    -0.11491118
C      0.12280352     0.01861387    -0.07664157
C      1.28853654    -0.58109885    -0.92912779
C      1.83284363    -1.28133949     0.32133108
C      2.17790630    -0.27886671     1.36499678
O      2.77664183     0.93545223     0.99454578
C      0.72179597    -0.62252006     1.19229251
C     -0.11260305    -1.18760483     2.30881986
H      0.76264723     2.09226609     0.03560303
H     -0.58009297     1.81073665    -1.08181806
H     -0.87526894     1.80785236     0.65925263
H     -0.80055558    -0.51992762    -0.32027512
H      0.94146107    -1.27225909    -1.69966141
H      1.96983022     0.14447273    -1.38093447
H      2.22330763    -2.29266800     0.35176677
H      2.60920317    -0.71987158     2.26617657
H      2.52804893     1.59843001     1.64703595
H     -0.62170334    -0.39271000     2.86905868
H     -0.88615064    -1.86438759     1.92667599
H      0.49817807    -1.75140814     3.02197832
      18
Molecule      12969 -1709.53471408   CC1CC2C(O)C12O
C     -0.25155763     1.57863936    -0.03125765
C      0.03508240     0.08140521    -0.02365717
C      1.18600288    -0.51302899    -0.90506242
C      1.74248632    -1.25107650     0.31924201
C      2.12170380    -0.25711115     1.38632719
O      2.64296653     1.01661878     1.11623022
C      0.67460471    -0.57478620     1.20878322
O     -0.07262283    -1.15061599     2.22543409
H      0.65664131     2.15200780     0.16448799
H     -0.66148246     1.89217777    -0.99801200
H     -0.99200488     1.83656314     0.73510392
H     -0.88378646    -0.47448183    -0.23845965
H      0.82786240    -1.17683139    -1.69384458
H      1.86282491     0.22602963    -1.34335363
H      2.11499482    -2.26855686     0.33387334
H      2.53282534    -0.72986547     2.28040272
H      3.52753166     0.90313386     0.75176416
H     -0.11346869    -0.53006241     2.96111182
      19
Molecule      12970 -1771.63618868   CC1N2CC(O)C12C
C     -0.09462885     1.55841606    -0.06102560
C      0.05438650     0.06260452     0.11564314
N      1.24796042    -0.72745481    -0.26926866
C      2.44765175     0.09572040     0.11241669
C      2.05567797     0.05528300     1.61387272
O      1.86936058     1.24729407     2.35196934
C      0.77376458    -0.65509789     1.19536609
C      0.19745871    -1.82646477     1.93669151
H      0.67667146     2.12749655     0.45555540
H     -0.08685066     1.81983168    -1.12561673
H     -1.06030086     1.87255282     0.34863164
H     -0.83166822    -0.48192924    -0.20998324
H      3.36318497    -0.45118286    -0.12364672
H      2.49073467     1.08442192    -0.35273079
H      2.70772363    -0.63662185     2.16345967
H      2.72970704     1.55049666     2.65913918
H     -0.29535357    -1.49158666     2.85715007
H     -0.54487815    -2.34926425     1.32702100
H      0.97538546    -2.54649552     2.21391349
      18
Molecule      12971 -1706.94309998   CC1OC2C(O)C12C
C     -0.09391374     1.56510067     0.00988728
C      0.17186972     0.07326115     0.03900170
O      1.32941794    -0.36039073    -0.75354441
C      1.77788722    -1.18601798     0.33300262
C      2.20238094    -0.29156343     1.44302178
O      2.78845214     0.94862122     1.19362348
C      0.72063371    -0.62263300     1.28754444
C     -0.11962106    -1.25470501     2.35774221
H      0.73328121     2.12927002     0.44282932
H     -0.26289420     1.89986631    -1.01894858
H     -1.00034855     1.78589393     0.58446776
H     -0.70491677    -0.47318956    -0.33620020
H      2.12897527    -2.18488109     0.09554191
H      2.65490811    -0.78707124     2.29879856
H      2.74974324     1.06401523     0.23401346
H     -0.59317642    -0.49425965     2.99022832
H     -0.91457792    -1.87680109     1.92995067
H      0.48411252    -1.89186782     3.01185069
      16
Molecule      12972 -1518.34261903   CC1OC2C(O)C12O
C     -0.09651924     1.58836427    -0.02931259
C      0.14555951     0.09407445     0.01317364
O      1.31655212    -0.36235364    -0.75108014
C      1.73826929    -1.19770487     0.33746642
C      2.16212242    -0.31020657     1.46225801
O      2.78550173     0.91704092     1.24353289
C      0.68241975    -0.60174726     1.26495819
O     -0.11920395    -1.21853894     2.20343881
H      0.74141235     2.14181013     0.39779984
H     -0.26237902     1.92007415    -1.05940048
H     -0.99827207     1.82635819     0.54567850
H     -0.73040620    -0.45347158    -0.35813782
H      2.07544387    -2.20286859     0.11287792
H      2.56996889    -0.83594582     2.32308786
H      2.77799456     1.04610274     0.28508821
H     -0.12645856    -0.67767911     3.00074750
      19
Molecule      12973 -1768.51997666   CN1C2CC(O)C12C
C     -0.15416388     1.50060618    -0.05671843
N      0.10131850     0.07226204     0.09277193
C      1.37620573    -0.54844057    -0.17027558
C      2.56268380     0.31363596     0.29287140
C      1.96917912     0.25822800     1.74171658
O      1.63719055     1.44820188     2.42628911
C      0.76256793    -0.54392677     1.22293752
C      0.04381031    -1.59733771     2.01528143
H      0.64664004     2.15946746     0.29350902
H     -0.35014687     1.70386703    -1.11487475
H     -1.05804600     1.74850913     0.50793912
H      1.42495130    -1.35716179    -0.89276327
H      3.52818693    -0.19132302     0.21271976
H      2.64222102     1.30583277    -0.15991976
H      2.59397078    -0.38993130     2.37282724
H      2.45045371     1.84886061     2.74953230
H     -0.57312932    -1.14070923     2.79821842
H     -0.61449341    -2.17844827     1.36479029
H      0.74942938    -2.27861191     2.50342316
      16
Molecule      12974 -1526.81211433   OC1C2CC(O)C12O
O     -0.21767206     1.45288608     0.05296271
C     -0.14873807     0.04405851     0.04343600
C     -0.48339887    -0.80575863     1.24436459
C     -1.55649797    -0.10779499     2.08457628
C     -2.51044628    -0.10564408     0.83576659
O     -3.06641352     1.09787474     0.37824545
C     -1.40134447    -0.76492315     0.00460069
O     -1.60653837    -1.76545604    -0.92828599
H      0.48017686     1.78965997     0.62552863
H      0.64452079    -0.36155646    -0.58382614
H      0.17766452    -1.59599477     1.57817236
H     -1.93339555    -0.71441672     2.91003631
H     -1.29528273     0.88510396     2.46037826
H     -3.33889245    -0.80388911     0.97981067
H     -2.32024917     1.68746670     0.20680019
H     -1.80610889    -1.35188734    -1.77599758
      16
Molecule      12975 -1672.73316625   CC12CC1C=CC2=O
C     -0.03764843     1.53038106     0.00558261
C      0.07649106     0.02733766     0.02682201
C     -0.80376823    -0.81156318     0.94172666
C      0.70459556    -0.79146064     1.12537298
C      1.41042203    -1.91812932     0.44507285
C      1.24894157    -1.88287413    -0.88587552
C      0.46305387    -0.67654599    -1.26735015
O      0.19576975    -0.29206799    -2.38310499
H      0.92166752     1.99618538    -0.24254460
H     -0.76048443     1.83942111    -0.75536421
H     -0.36498278     1.92026375     0.97378498
H     -1.40915037    -0.26125305     1.65601543
H     -1.25559680    -1.72303822     0.56496408
H      1.12177384    -0.34065067     2.01836913
H      1.93805858    -2.68871069     0.99650935
H      1.60504917    -2.60168914    -1.61169180
      15
Molecule      12976 -1548.64254125   CC12CN1C=CC2=O
C     -0.01959313     1.52422947     0.00636425
C      0.02719430     0.01870296    -0.00774488
C      0.33126502    -0.76707415     1.23400090
N      1.31635937    -0.67929330     0.13032197
C      1.21873792    -1.80759802    -0.73259990
C      0.10974168    -1.84160806    -1.48959176
C     -0.74871105    -0.70112033    -1.10427476
O     -1.80845525    -0.34668838    -1.57077323
H      0.56646366     1.93416491     0.83223241
H      0.37049046     1.93156191    -0.93105116
H     -1.05863728     1.85065775     0.10645235
H      0.58944993    -0.21903322     2.13596599
H     -0.15473019    -1.72670840     1.38540344
H      2.02016034    -2.53587162    -0.68850857
H     -0.15717636    -2.58115508    -2.23071487
      15
Molecule      12977 -1544.60075276   CC12NC1C=CC2=O
C     -0.04021887     1.53205860     0.01555662
C      0.11419932     0.03833145     0.02704521
N     -0.77026479    -0.83190317     0.85981105
C      0.70405450    -0.78617117     1.10316261
C      1.39567036    -1.93876888     0.44280933
C      1.23475191    -1.90028316    -0.88701035
C      0.47102533    -0.68157142    -1.27619712
O      0.20663069    -0.29438663    -2.38946801
H      0.87443140     2.01722569    -0.33943540
H     -0.84969125     1.82290169    -0.66083606
H     -0.26409662     1.91515222     1.01633118
H     -1.23116332    -0.22604872     1.54171902
H      1.07220186    -0.36379860     2.03126605
H      1.90739803    -2.71530613     0.99931272
H      1.57688175    -2.62725861    -1.61166846
      14
Molecule      12978 -1480.75668436   CC12OC1C=CC2=O
C     -0.07802781     1.53119408     0.02928034
C      0.13399014     0.04838159     0.02285310
O     -0.73188105    -0.77153689     0.83948211
C      0.69120354    -0.79299729     1.08680784
C      1.36599009    -1.96674689     0.43358498
C      1.21047481    -1.92190324    -0.89609236
C      0.47943333    -0.67978555    -1.28593825
O      0.22683396    -0.28673279    -2.39832263
H      0.83148401     2.05301213    -0.28416518
H     -0.87166873     1.79718229    -0.67511557
H     -0.35949471     1.87308210     1.02777413
H      1.00748879    -0.41041786     2.05190446
H      1.86276983    -2.74996914     0.99361633
H      1.53466459    -2.65614165    -1.62195563
      14
Molecule      12979 -1484.22053663   OC12CC1C=CC2=O
O      0.03836916     1.38841389    -0.08041921
C     -0.04383915     0.01114007    -0.00383823
C     -0.44203304    -0.80897685    -1.21873547
C     -1.31841031    -0.77459610     0.03599473
C     -1.04575477    -1.90962865     0.97249426
C      0.20297764    -1.87931157     1.46841705
C      0.89031578    -0.65938853     0.98155337
O      1.95451915    -0.18359297     1.31406772
H      0.92700988     1.60496748     0.23920992
H     -0.77741143    -0.21396797    -2.06238491
H      0.07591108    -1.73004566    -1.46475814
H     -2.29582739    -0.31169585    -0.01569862
H     -1.77484817    -2.68996038     1.16233707
H      0.66504447    -2.59844648     2.13081737
      18
Molecule      12980 -1805.11381886   CC12CC1CCC2=O
C     -0.21781256     1.52944701     0.05368205
C      0.06556184     0.04973137     0.01169526
C     -0.76109761    -0.92973773     0.84422142
C      0.69700305    -0.76979003     1.13157983
C      1.63457170    -1.81502839     0.52610242
C      1.25898807    -1.88094958    -0.96893741
C      0.57405629    -0.53830893    -1.27057240
O      0.51220022    -0.00746953    -2.35312747
H      0.68038520     2.11045508    -0.17884823
H     -0.97829323     1.79423788    -0.68719829
H     -0.57720003     1.83535966     1.04072407
H     -1.46469301    -0.46696231     1.52795279
H     -1.12321936    -1.84717303     0.39109423
H      0.99134005    -0.28084748     2.05391618
H      2.67168835    -1.48103261     0.63691595
H      1.55156177    -2.78423449     1.02852032
H      2.11172135    -2.02007437    -1.63576540
H      0.55418294    -2.69236210    -1.18553435
      17
Molecule      12981 -1697.56936353   CC12CC1CNC2=O
C     -0.02578575     1.54613305     0.00799326
C      0.06639849     0.04306413     0.02929795
C     -0.80639976    -0.80546857     0.93611476
C      0.68460716    -0.80803912     1.12099870
C      1.45350101    -1.94176355     0.44866322
N      1.06526041    -1.81545868    -0.94650520
C      0.41226440    -0.65089354    -1.26996571
O      0.16794368    -0.25822892    -2.39100175
H      0.93526874     2.00240036    -0.25133392
H     -0.75410105     1.86402181    -0.74390818
H     -0.33768246     1.93688478     0.98113549
H     -1.39365593    -0.26736268     1.67298628
H     -1.29051398    -1.68740116     0.52795479
H      1.10877484    -0.36233026     2.01250343
H      2.53675661    -1.81145230     0.58031823
H      1.18322228    -2.92549998     0.85316142
H      1.41234104    -2.41881863    -1.67424694
      17
Molecule      12982 -1681.47625569   CC12CC1COC2=N
C     -0.09108224     1.51144312    -0.02707148
C      0.03767825     0.01068526     0.00779375
C     -0.78891518    -0.83710122     0.96153599
C      0.70454914    -0.80141707     1.10101477
C      1.45327865    -1.91475692     0.39673684
O      1.01066350    -1.88779861    -0.97249398
C      0.37666875    -0.70451898    -1.25694767
N      0.12318879    -0.28952723    -2.42282908
H      0.83940966     1.98106621    -0.36058140
H     -0.87726731     1.80499873    -0.72813504
H     -0.34152216     1.90532974     0.96234455
H     -1.37165562    -0.29111125     1.69536723
H     -1.26056603    -1.74125189     0.58904574
H      1.16172550    -0.32705006     1.96083371
H      2.53760513    -1.75036093     0.42346457
H      1.24037482    -2.91277482     0.79338575
H      0.48783081    -0.93864289    -3.12176169
      16
Molecule      12983 -1630.80549357   CC12CC1COC2=O
C     -0.06972542     1.53314002    -0.00406944
C      0.05892949     0.03261064     0.03418386
C     -0.79120814    -0.82869884     0.95607154
C      0.69801503    -0.80099181     1.12222678
C      1.45355712    -1.90714271     0.40803802
O      1.06088556    -1.83876957    -0.97333304
C      0.40109804    -0.67211149    -1.24730108
O      0.16502987    -0.31999799    -2.36714657
H      0.87360748     2.00731155    -0.29290799
H     -0.82574902     1.82592034    -0.73835497
H     -0.36515578     1.92599748     0.97296833
H     -1.38525920    -0.28760490     1.68447565
H     -1.26280287    -1.72339780     0.56098301
H      1.14101899    -0.34913465     2.00130596
H      2.53820298    -1.76199817     0.46831379
H      1.21238484    -2.90971363     0.77496219
      16
Molecule      12984 -1610.19243503   CC12CC1OCC2=O
C     -0.24778823     1.53047119    -0.00158888
C      0.06221424     0.05614941     0.01961205
C     -0.71146261    -0.91693143     0.92972958
C      0.75483558    -0.72164393     1.11526424
O      1.60899397    -1.70913223     0.58468902
C      1.40291259    -1.80268904    -0.81711077
C      0.55473472    -0.59151723    -1.23520527
O      0.38538939    -0.20940339    -2.36573276
H      0.62959393     2.11470378    -0.29630852
H     -1.04252820     1.73974379    -0.72418270
H     -0.57676498     1.87986645     0.98113890
H     -1.38329668    -0.44174101     1.63674814
H     -1.06947966    -1.85797715     0.52586420
H      1.16144105    -0.25718971     2.00611507
H      2.36799453    -1.78363537    -1.33381366
H      0.89198036    -2.73730565    -1.08953672
      17
Molecule      12985 -1676.96383509   CC12CN1CCC2=O
C     -0.11877467     1.52396760     0.08062847
C      0.01003663     0.02638750     0.00574559
C     -0.81246397    -0.90304691     0.84888966
N      0.60795536    -0.74109464     1.12290940
C      1.43389185    -1.83381541     0.53994683
C      1.11717120    -1.94006672    -0.96350885
C      0.44833965    -0.59606438    -1.29167942
O      0.34486188    -0.09201276    -2.38131216
H      0.84179797     2.00867356    -0.11922771
H     -0.83112515     1.87378760    -0.67212052
H     -0.46281541     1.83585330     1.06944993
H     -1.47845149    -0.46160221     1.58517914
H     -1.16967353    -1.83628976     0.41819111
H      2.48152205    -1.55890402     0.69357290
H      1.24837152    -2.75836319     1.09350975
H      2.00322540    -2.07135377    -1.58707132
H      0.42997900    -2.75598979    -1.21288145
      17
Molecule      12986 -1680.52620635   CC12NC1CCC2=O
C     -0.24267339     1.51641635     0.06003739
C      0.11094777     0.05830716    -0.00258536
N     -0.69514699    -0.97274512     0.72961596
C      0.71213949    -0.75682626     1.09369911
C      1.62475557    -1.83125997     0.51579045
C      1.24279148    -1.89687790    -0.98057664
C      0.61996980    -0.53125271    -1.29525061
O      0.60052194     0.02182014    -2.36631101
H      0.59593190     2.13407992    -0.27502963
H     -1.09089367     1.73623606    -0.59582911
H     -0.50437546     1.81625591     1.07994055
H     -1.29196827    -0.47442368     1.38793490
H      0.94452731    -0.30303149     2.05242622
H      2.66937081    -1.52297695     0.63343419
H      1.49948795    -2.78943974     1.02840507
H      2.08157413    -2.09592195    -1.64953277
H      0.48131243    -2.66223439    -1.16163395
      16
Molecule      12987 -1571.94196783   CC12NC1CNC2=O
C     -0.03842040     1.54607877     0.01456521
C      0.11254898     0.05305443     0.01894204
N     -0.75782679    -0.82483550     0.85226704
C      0.69745469    -0.79144108     1.08905070
C      1.40904079    -1.97275436     0.44230669
N      1.11847009    -1.78341530    -0.97083206
C      0.42303925    -0.64894919    -1.29322341
O      0.13235933    -0.26907295    -2.40685804
H      0.87192339     2.03194819    -0.35015344
H     -0.85529253     1.83755014    -0.65233532
H     -0.25048288     1.92513600     1.01947782
H     -1.21606660    -0.23886675     1.54928918
H      1.08461672    -0.37504943     2.01208877
H      2.48873395    -1.93811622     0.63942276
H      1.01738335    -2.92716289     0.81377852
H      1.33692440    -2.46623894    -1.67788957
      16
Molecule      12988 -1555.89906075   CC12NC1COC2=N
C     -0.10719906     1.50875390    -0.02188956
C      0.08128020     0.01927607     0.00234726
N     -0.73493406    -0.85635650     0.89461675
C      0.72437605    -0.78179819     1.07350643
C      1.41576895    -1.94600344     0.39825151
O      1.02722145    -1.87949645    -0.98737243
C      0.38470708    -0.70692010    -1.27064775
N      0.10834722    -0.28801749    -2.42900797
H      0.76897545     2.00673810    -0.44670283
H     -0.96660106     1.76873860    -0.64620216
H     -0.27234110     1.89820880     0.98782985
H     -1.18516071    -0.25759183     1.58531985
H      1.15146133    -0.33341075     1.96358594
H      2.50702511    -1.86344416     0.46494641
H      1.09869902    -2.91623595     0.79094109
H      0.44538502    -0.94061294    -3.13894683
      15
Molecule      12989 -1504.43951923   CC12NC1COC2=O
C      0.01253515     1.54752616     0.01921349
C      0.11965522     0.05055268     0.02699569
N     -0.78746520    -0.80715098     0.84551967
C      0.66329773    -0.81919236     1.09506079
C      1.32160555    -1.99846944     0.40850340
O      1.02190226    -1.85677198    -0.99243141
C      0.42917141    -0.66229282    -1.26826257
O      0.23131602    -0.27730115    -2.38398750
H      0.93696481     2.00529144    -0.34543139
H     -0.79628356     1.86343563    -0.64614474
H     -0.18797533     1.93165360     1.02420078
H     -1.23883329    -0.20635207     1.53423983
H      1.06808592    -0.42845240     2.02178197
H      2.40986517    -1.98874166     0.53285964
H      0.92280875    -2.95920844     0.74501549
      16
Molecule      12990 -1618.72781882   CC12OC1CCC2=O
C     -0.29751956     1.49071228     0.07190349
C      0.12735988     0.05692645    -0.00981696
O     -0.66753011    -0.93492980     0.68942122
C      0.69867513    -0.77599790     1.06801971
C      1.59297613    -1.86773062     0.50304685
C      1.23923801    -1.90808112    -1.00125102
C      0.62286370    -0.53782249    -1.31195577
O      0.57911434     0.00688964    -2.38539005
H      0.53411635     2.15195376    -0.18945799
H     -1.10847714     1.68564903    -0.63594694
H     -0.64256102     1.73243402     1.07976152
H      0.86486505    -0.37253160     2.06424875
H      2.64269370    -1.59233598     0.65326142
H      1.42754717    -2.82388415     1.00790103
H      2.09510455    -2.08958624    -1.65362639
H      0.49138544    -2.67728139    -1.21822225
      15
Molecule      12991 -1509.82543300   CC12OC1CNC2=O
C     -0.08134864     1.54002618     0.03175816
C      0.14637667     0.06123250     0.01125719
O     -0.70885902    -0.77562153     0.82648820
C      0.69640957    -0.79616653     1.07055872
C      1.38803694    -1.99112337     0.43145372
N      1.11975617    -1.79213899    -0.98445985
C      0.44748956    -0.64317525    -1.30726108
O      0.15673707    -0.25779556    -2.41810166
H      0.81991836     2.07384252    -0.28507247
H     -0.88197127     1.79882971    -0.66698817
H     -0.35953839     1.87069632     1.03487288
H      1.02436048    -0.42356589     2.03635730
H      2.46428051    -1.97991040     0.64811400
H      0.97031608    -2.93575950     0.80005760
H      1.29967565    -2.49248208    -1.68561616
      15
Molecule      12992 -1493.89861517   CC12OC1COC2=N
C     -0.14682431     1.50351495    -0.00269640
C      0.11492211     0.02964839    -0.00403806
O     -0.68348433    -0.80488959     0.87184077
C      0.72973871    -0.78451374     1.05415997
C      1.39873837    -1.96398043     0.38677254
O      1.01241584    -1.89154603    -0.99818046
C      0.39837180    -0.70285426    -1.28146247
N      0.11860885    -0.27939971    -2.43648081
H      0.71777323     2.04859851    -0.39188920
H     -0.99866013     1.72871469    -0.64978294
H     -0.36485525     1.84814445     1.01052377
H      1.10261673    -0.37991817     1.99071086
H      2.49108233    -1.90352464     0.46083048
H      1.06121081    -2.92502056     0.78569821
H      0.42862997    -0.93995231    -3.15152740
      14
Molecule      12993 -1441.76638351   CC12OC1COC2=O
C     -0.12570890     1.52500745     0.02241487
C      0.13193357     0.05127235     0.01757296
O     -0.69442736    -0.79965171     0.84717818
C      0.71423594    -0.78996830     1.06922653
C      1.39527727    -1.95711038     0.38949251
O      1.06250243    -1.84295986    -1.00578768
C      0.43576833    -0.66549307    -1.28306013
O      0.19627609    -0.29998397    -2.39626954
H      0.75407509     2.07180625    -0.32972442
H     -0.95440177     1.75870369    -0.65181366
H     -0.37851142     1.86317663     1.02951338
H      1.06027276    -0.41067966     2.02605376
H      2.48447179    -1.91229635     0.49783506
H      1.03321075    -2.92385334     0.75027059
      15
Molecule      12994 -1508.54594120   NC12CC1COC2=O
N     -0.11471624     1.45602404    -0.11670361
C     -0.07766022     0.03206928    -0.00944670
C     -0.46240085    -0.80131877    -1.21671615
C     -1.30789236    -0.85039787     0.01948820
C     -0.98620923    -1.97225309     0.98900604
O      0.41201650    -1.84650033     1.31639224
C      0.91434321    -0.64859490     0.89602237
O      1.98461782    -0.23871425     1.24560321
H     -0.16732613     1.87610687     0.80747096
H      0.75815213     1.78428660    -0.52210757
H     -0.85057669    -0.22355869    -2.04726724
H      0.14386735    -1.66074427    -1.48543463
H     -2.30177827    -0.42237634     0.01037214
H     -1.56426374    -1.88844981     1.91606317
H     -1.14028609    -2.97070838     0.56850170
      16
Molecule      12995 -1617.98673014   OC12CC1CCC2=O
O      0.15921435     1.33635078    -0.36980074
C      0.00905002    -0.00383848    -0.07650158
C     -0.38294264    -0.98410194    -1.16445674
C     -1.31402032    -0.75917522    -0.00419510
C     -1.23367596    -1.77747840     1.13521321
C      0.26504333    -1.85575629     1.52015128
C      0.84650638    -0.53090163     1.03554480
O      1.75956668     0.10180804     1.51822088
H      0.90361622     1.62755089     0.17981140
H     -0.64756876    -0.49733939    -2.09674837
H      0.13917086    -1.92979584    -1.27710860
H     -2.24501381    -0.23541600    -0.18691091
H     -1.81633498    -1.41890796     1.98987832
H     -1.64259597    -2.75131407     0.84680871
H      0.44140013    -1.97863771     2.58993791
H      0.78021032    -2.68038722     1.01321871
      15
Molecule      12996 -1509.97352524   OC12CC1CNC2=O
O      0.02723378     1.40497415    -0.05898142
C     -0.04417385     0.02660711    -0.01586090
C     -0.43602734    -0.79620176    -1.21870034
C     -1.30772833    -0.79716733     0.01979007
C     -1.07180305    -1.93822380     1.00739512
N      0.34399424    -1.80745072     1.34487664
C      0.91099034    -0.63358944     0.94201281
O      1.97024536    -0.15159517     1.29427891
H      0.90696610     1.61781672     0.28855708
H     -0.80957394    -0.21795960    -2.05688316
H      0.12947793    -1.68529906    -1.48271926
H     -2.28906018    -0.34322718    -0.02763697
H     -1.70158803    -1.82591104     1.89958987
H     -1.28271696    -2.91915448     0.56439357
H      0.79948723    -2.38754679     2.03109775
      15
Molecule      12997 -1494.01784197   OC12CC1COC2=N
O      0.12881050     1.35645730    -0.10911171
C      0.00513876    -0.01531922    -0.03149838
C     -0.47065843    -0.83081457    -1.21054682
C     -1.29539790    -0.78208264     0.05582727
C     -1.03742197    -1.90818310     1.03699986
O      0.38587560    -1.88730433     1.31829108
C      0.93063738    -0.71591813     0.89846915
N      2.04219874    -0.22541525     1.24593138
H      0.99807379     1.55145982     0.27313075
H     -0.83630827    -0.23772133    -2.04114224
H      0.04029327    -1.74988745    -1.48302304
H     -2.25513071    -0.28175646     0.05878138
H     -1.57591274    -1.76142313     1.97989661
H     -1.27287853    -2.90182498     0.64380797
H      2.51592151    -0.79900633     1.94285647
      14
Molecule      12998 -1442.13724160   OC12CC1COC2=O
O     -0.03002769     1.41092406    -0.02618997
C     -0.05740065     0.03149346    -0.01159425
C     -0.41141110    -0.77852534    -1.23984652
C     -1.29365452    -0.82693146    -0.01504304
C     -0.99571565    -1.96362838     0.94750803
O      0.39905106    -1.83907706     1.31671067
C      0.89310755    -0.63810086     0.93043219
O      1.93275551    -0.18134416     1.32006122
H      0.85334500     1.65753460     0.28374060
H     -0.77774164    -0.18265159    -2.06829578
H      0.17859399    -1.64806210    -1.51520899
H     -2.28893288    -0.40282954    -0.04642448
H     -1.59264527    -1.89618673     1.86270955
H     -1.12933341    -2.95573847     0.50663037
      15
Molecule      12999 -1487.53817919   OC12CC1NCC2=O
O      0.18550593     1.34459515    -0.36248678
C     -0.01198503     0.00966130    -0.06773239
C     -0.45491666    -0.97759471    -1.14284022
C     -1.34206222    -0.73493555     0.03722854
N     -1.28961005    -1.74797021     1.08841620
C      0.11557636    -1.82470726     1.54124253
C      0.81668526    -0.56352263     1.02153022
O      1.81440166    -0.03328417     1.45629203
H      1.00942753     1.58302859     0.09038995
H     -0.74982888    -0.48989969    -2.06551875
H      0.04620099    -1.93285457    -1.26571906
H     -2.29406178    -0.23749146    -0.10198359
H     -1.85897856    -1.42790925     1.86460144
H      0.19035550    -1.88083720     2.62898890
H      0.61718046    -2.71440605     1.13813543
      14
Molecule      13000 -1421.29890715   OC12CC1OCC2=O
O      0.22228336     1.34030553    -0.37347206
C      0.00722530     0.01023668    -0.07578547
C     -0.49322214    -0.96135207    -1.14380093
C     -1.32693528    -0.68899023     0.07214750
O     -1.27555779    -1.65062722     1.10406815
C      0.05910440    -1.76202654     1.58518371
C      0.83378398    -0.57785006     1.00925579
O      1.86486891    -0.09666799     1.41680036
H      1.05886075     1.56884146     0.05953113
H     -0.79902403    -0.46070672    -2.05648225
H     -0.02554771    -1.93152735    -1.27664113
H     -2.28115620    -0.18087003     0.00578932
H      0.06030264    -1.71867101     2.67865634
H      0.51948195    -2.71316780     1.28121086
      16
Molecule      13001 -1559.16775757   CC12OC1CN=C2N
C     -0.07802802     1.55193811     0.02987580
C      0.12589818     0.06504169     0.00407523
O     -0.72276866    -0.73626981     0.85599983
C      0.69616869    -0.78643780     1.06065869
C      1.35754697    -1.96409299     0.36082306
N      1.07138764    -1.81684489    -1.07325621
C      0.45136233    -0.71050568    -1.25403730
N      0.14652256    -0.19638989    -2.49231730
H      0.77291846     2.06984757    -0.42279862
H     -0.97939010     1.83721266    -0.52520794
H     -0.20024179     1.89920233     1.05839363
H      1.04745086    -0.39736343     2.01298988
H      2.44203464    -1.96281956     0.53287980
H      0.97253429    -2.92372306     0.72538662
H      0.26657776    -0.85535682    -3.24940903
H     -0.70217796     0.34524977    -2.55761846
      20
Molecule      13002 -1972.72285305   CC1=CCC2CC12C
C     -0.02643087     1.48725860     0.03473344
C     -0.02357777    -0.00960439    -0.00699680
C      0.01742307    -0.78535097    -1.09583969
C      0.00300802    -2.26191726    -0.76599211
C      0.06197565    -2.27779646     0.75968956
C      1.25311944    -1.64151662     1.43429504
C     -0.02365713    -0.84021789     1.25012355
C     -0.83637480    -0.40661946     2.44782812
H      0.84019264     1.87165264     0.58813382
H     -0.00528145     1.91473778    -0.97128872
H     -0.91679286     1.87328562     0.54645127
H      0.08218924    -0.41548742    -2.11398073
H     -0.90904197    -2.74959102    -1.13788516
H      0.84459327    -2.79898969    -1.22391477
H     -0.45148525    -3.06865653     1.29532261
H      1.48589061    -1.98548286     2.43793421
H      2.11886761    -1.37601032     0.83533847
H     -0.46796503     0.53749904     2.86621542
H     -1.89194624    -0.26524627     2.18761229
H     -0.78789287    -1.15676430     3.24332579
      18
Molecule      13003 -1785.25565420   CC1=CCC2CC12O
C     -0.03977156     1.50393606     0.02354016
C     -0.01611910     0.01040731    -0.03473386
C      0.02402647    -0.78097041    -1.11126539
C     -0.00191200    -2.25427377    -0.75818612
C      0.02037087    -2.25419746     0.76769145
C      1.21739909    -1.63877442     1.46894482
C     -0.02609629    -0.81434586     1.22331479
O     -0.83372355    -0.41299919     2.29035131
H      0.84944902     1.89932842     0.53301416
H     -0.08303308     1.94739556    -0.97440576
H     -0.90917747     1.85082811     0.59416800
H      0.09388928    -0.43016431    -2.13562447
H     -0.90212581    -2.74656304    -1.15030341
H      0.85390182    -2.79516617    -1.18352267
H     -0.53326262    -3.00705686     1.31511478
H      1.38303513    -1.97497653     2.48818388
H      2.11676032    -1.41459868     0.90314660
H     -0.31012457     0.15610404     2.86378995
      19
Molecule      13004 -1848.15845839   CC1=CCC2NC12C
C     -0.05531533     1.49493371     0.02800721
C     -0.04966880    -0.00047110    -0.01716182
C      0.01511290    -0.78204800    -1.09967996
C      0.02754792    -2.25883806    -0.76542429
C      0.02531706    -2.25616148     0.75818355
N      1.21733121    -1.61011515     1.35884470
C     -0.06257000    -0.84789049     1.23093703
C     -0.79625146    -0.40182239     2.46875216
H      0.81713469     1.87678902     0.57368245
H     -0.03981164     1.92345982    -0.97772897
H     -0.94209592     1.88218800     0.54537671
H      0.09519288    -0.41709852    -2.11851550
H     -0.85203385    -2.78016865    -1.16700948
H      0.91232773    -2.76612086    -1.16944720
H     -0.44815480    -3.06749114     1.30205236
H      1.29700437    -1.94022932     2.32092434
H     -0.32479690     0.47946920     2.91919366
H     -1.83636374    -0.14200102     2.24254138
H     -0.80723659    -1.19577694     3.22281973
      18
Molecule      13005 -1787.44503474   CC1=CCC2OC12C
C     -0.08484209     1.49893704     0.02240981
C     -0.05510846     0.00390221    -0.02545008
C      0.03812700    -0.77759877    -1.10682274
C      0.04695012    -2.25393395    -0.76986738
C      0.01406327    -2.24918968     0.75255791
O      1.14249616    -1.61809860     1.36649224
C     -0.08456622    -0.85348946     1.21691307
C     -0.73098019    -0.39571087     2.49410172
H      0.76523138     1.89618965     0.59142244
H     -0.04971481     1.92851963    -0.98228804
H     -0.99184420     1.86978324     0.51589279
H      0.14187803    -0.41366503    -2.12383741
H     -0.82567053    -2.77818362    -1.18168573
H      0.93714618    -2.76608607    -1.15559354
H     -0.40465280    -3.08818204     1.30348458
H     -0.22138370     0.48600198     2.89787410
H     -1.78065761    -0.12955746     2.32906812
H     -0.68451397    -1.18617494     3.24687074
      18
Molecule      13006 -1781.96813209   CC12CC1C=CC2O
C     -0.07576500     1.48192932     0.00414114
C      0.06331081    -0.02062924    -0.00095739
C     -0.80702550    -0.85372792     0.91438038
C      0.69815386    -0.80888029     1.12472729
C      1.43438774    -1.93300151     0.46963856
C      1.30045560    -1.89836842    -0.85720691
C      0.49956469    -0.69158698    -1.31615658
O     -0.56181573    -0.99276487    -2.21409315
H      0.86762853     1.96851746    -0.26954101
H     -0.83568810     1.79976909    -0.71904765
H     -0.37210638     1.85796968     0.98847499
H     -1.43338981    -0.30505469     1.61106682
H     -1.23408208    -1.79200841     0.57151913
H      1.09336765    -0.33017717     2.01409323
H      1.96493699    -2.69306023     1.03310696
H      1.67993899    -2.62878015    -1.56227844
H      1.13384067    -0.00067130    -1.88805309
H     -1.18132147    -1.56099344    -1.74256170
      17
Molecule      13007 -1659.30509113   CC12NC1C=CC2O
C     -0.04192961     1.49780937     0.02144651
C      0.12739224     0.00463617    -0.01357327
N     -0.79391597    -0.87755515     0.74343560
C      0.66800188    -0.82736656     1.08474147
C      1.42926496    -1.94888863     0.45322421
C      1.34634473    -1.87519162    -0.87578926
C      0.51076812    -0.68874084    -1.33828215
O     -0.62830537    -1.07119885    -2.09011819
H      0.87505989     2.00511264    -0.29752566
H     -0.84646807     1.80895343    -0.65476611
H     -0.28722451     1.85012973     1.02919761
H     -1.30898013    -0.30583334     1.41255799
H      0.95508611    -0.41084868     2.04459423
H      1.93120527    -2.72226048     1.02284207
H      1.74505875    -2.59285333    -1.58345520
H      1.08098490    -0.01433482    -1.98866079
H     -1.20922694    -1.50194810    -1.44606762
      16
Molecule      13008 -1596.95575029   CC12OC1C=CC2O
C     -0.09281255     1.48761418     0.02026187
C      0.14955292     0.00765167    -0.01957132
O     -0.76105735    -0.82327654     0.72513556
C      0.65638736    -0.83496655     1.06895922
C      1.39136932    -1.98235147     0.44958901
C      1.31900424    -1.90407201    -0.88027626
C      0.52786242    -0.68817052    -1.34332182
O     -0.61755487    -1.03056658    -2.10606563
H      0.81084414     2.03761720    -0.26283397
H     -0.88546849     1.75573129    -0.68686330
H     -0.39988278     1.80422344     1.02005186
H      0.88434348    -0.46046049     2.06219785
H      1.86782691    -2.76693895     1.02482287
H      1.69433784    -2.63487284    -1.58736230
H      1.12524617    -0.02859647    -1.98358433
H     -1.21002662    -1.47586580    -1.48472895
      20
Molecule      13009 -1968.68608463   CC1C=CC2CC12C
C     -0.17649727     1.54792593     0.02522619
C      0.03363786     0.02689161    -0.00987090
C      0.85867104    -0.46576404    -1.18458415
C      1.84922891    -1.27661020    -0.80634649
C      1.90837588    -1.41386483     0.67710887
C      2.20491637    -0.12166041     1.42037453
C      0.77310106    -0.55314794     1.21163611
C     -0.05541812    -0.95557720     2.40857557
H      0.77809914     2.08110310     0.06700574
H     -0.71247045     1.89038879    -0.86635209
H     -0.76668651     1.84118582     0.89988974
H     -0.96535766    -0.43613907    -0.05662548
H      0.64803216    -0.16111245    -2.20439631
H      2.55904828    -1.75673060    -1.47113385
H      2.18352270    -2.35829473     1.13548214
H      2.59012010    -0.20347748     2.43243383
H      2.61493538     0.70320238     0.84710636
H     -0.54905708    -0.08717664     2.86244271
H     -0.83769759    -1.67084263     2.12827711
H      0.56100962    -1.42237539     3.18349099
      18
Molecule      13010 -1781.03439800   CC1C=CC2CC12O
C     -0.17120941     1.57436393     0.01085688
C      0.02769056     0.05325228    -0.02392578
C      0.85661990    -0.45735100    -1.18737286
C      1.82946786    -1.28451297    -0.79529430
C      1.86601215    -1.42202052     0.68898138
C      2.18865495    -0.13594011     1.44883407
C      0.75709073    -0.53145829     1.19575681
O     -0.02341443    -0.95427256     2.27448948
H      0.78709586     2.10066749     0.06158997
H     -0.69909922     1.92481732    -0.88203504
H     -0.76757691     1.86932700     0.88173119
H     -0.96764976    -0.41560049    -0.05222530
H      0.65375598    -0.16450606    -2.21194633
H      2.53447630    -1.78333492    -1.45088886
H      2.09361236    -2.36868416     1.16516376
H      2.52778472    -0.25757457     2.47264108
H      2.63959093     0.68482443     0.90087970
H     -0.20566848    -0.18757576     2.82858837
      19
Molecule      13011 -1844.48690049   CC1C=CC2NC12C
C     -0.11646556     1.53623434     0.04218742
C      0.01589018     0.00779378    -0.01827869
C      0.84111059    -0.49228187    -1.19124575
C      1.84707155    -1.28409959    -0.81545727
C      1.88545848    -1.40227808     0.67098657
N      2.12719055    -0.08277814     1.33620476
C      0.74603692    -0.60050321     1.19456832
C     -0.04592947    -0.95921376     2.42447758
H      0.86953704     1.99153280     0.16138643
H     -0.57651830     1.92839227    -0.87063750
H     -0.74347203     1.84228057     0.88677724
H     -0.99588738    -0.42273182    -0.07383911
H      0.62402155    -0.19248626    -2.21126086
H      2.56952505    -1.75377024    -1.47229698
H      2.24349539    -2.30088016     1.16361809
H      2.42965181    -0.25767431     2.29460798
H     -0.45176312    -0.06311477     2.90965910
H     -0.89041539    -1.61128722     2.17543956
H      0.57620080    -1.48239498     3.15873608
      18
Molecule      13012 -1783.68562551   CC1C=CC2OC12C
C     -0.11511370     1.52303138     0.05562062
C      0.00576483    -0.00602016    -0.02731096
C      0.84360344    -0.48738828    -1.19889460
C      1.85796479    -1.26884588    -0.82121409
C      1.87509981    -1.39458928     0.66597171
O      2.06566896    -0.12409133     1.34222814
C      0.72970614    -0.62362923     1.18315572
C     -0.02466308    -0.92299606     2.44904523
H      0.87358342     1.96744435     0.19477382
H     -0.55680718     1.93392394    -0.85756179
H     -0.75012921     1.82196446     0.89615138
H     -1.00536771    -0.43399030    -0.09476007
H      0.63511503    -0.17487824    -2.21693898
H      2.59209131    -1.72751222    -1.47210453
H      2.30624540    -2.25100659     1.17677856
H     -0.42992132    -0.00322550     2.88632364
H     -0.86388527    -1.59882372     2.25318822
H      0.63400114    -1.38532672     3.18837242
      16
Molecule      13013 -1594.16709821   OC1C=CC2CC12O
O      0.14671185     1.38815612    -0.25423488
C      0.05266303    -0.01396348    -0.03000659
C      0.66364935    -0.50393431     1.27080454
C     -0.17366328    -1.29448478     1.94658745
C     -1.49700936    -1.41064746     1.25874210
C     -2.26628282    -0.09303623     1.16123903
C     -1.37949120    -0.55916673     0.02856996
O     -1.97036143    -0.97411977    -1.16222930
H     -0.28002735     1.82621995     0.49094784
H      0.55728605    -0.46002576    -0.89673987
H      1.66390418    -0.21780416     1.57422986
H      0.03622581    -1.77220736     2.89732503
H     -2.05547561    -2.33899650     1.25673049
H     -3.33079923    -0.16568380     0.96502056
H     -1.96576030     0.72261511     1.81250347
H     -2.13430104    -0.18563096    -1.69269924
      20
Molecule      13014 -1917.32317958   CC12CC1CCC2O
C     -0.31046410     1.41065036     0.02566034
C      0.05005533    -0.05476906     0.02132420
C     -0.71383518    -1.02708775     0.89931962
C      0.74923520    -0.75788109     1.16227942
C      1.74972574    -1.75553766     0.58694644
C      1.28855518    -1.96703548    -0.87050418
C      0.60445629    -0.64041325    -1.27594988
O     -0.34486065    -0.76458632    -2.32382723
H      0.55943415     2.03338937    -0.21552434
H     -1.08298271     1.62009972    -0.72250446
H     -0.69025709     1.72870118     1.00159268
H     -1.42927796    -0.59217442     1.58927490
H     -1.01406214    -2.00016096     0.52062908
H      1.01331989    -0.21826063     2.06616867
H      2.75370743    -1.31535735     0.61022154
H      1.79805070    -2.69278828     1.15242112
H      2.10507232    -2.23196459    -1.54607433
H      0.55491256    -2.77902162    -0.93539744
H      1.35433147     0.05614339    -1.67233187
H     -1.08609578    -1.27411074    -1.97723406
      18
Molecule      13015 -1723.69383774   CC12CC1OCC2O
C     -0.33887523     1.43817806    -0.02121785
C      0.06092876    -0.01565998     0.00679821
C     -0.64302677    -1.00144141     0.94026509
C      0.81732143    -0.67362842     1.12078840
O      1.77066781    -1.58121947     0.62581305
C      1.45067948    -1.84723581    -0.73501144
C      0.62906525    -0.64115550    -1.26263951
O     -0.31420896    -0.99373997    -2.25775885
H      0.49911161     2.07176200    -0.33415453
H     -1.16180528     1.60264664    -0.72572728
H     -0.66928862     1.78149749     0.96406954
H     -1.34346475    -0.57838870     1.65268200
H     -0.91469800    -1.99347845     0.59156058
H      1.16940548    -0.15397442     2.00460788
H      2.38426663    -2.00723968    -1.28032441
H      0.84484994    -2.76144808    -0.83140555
H      1.28745969     0.08747045    -1.74847237
H     -1.01803312    -1.49179037    -1.82650533
      19
Molecule      13016 -1789.41478696   CC12CN1CCC2O
C     -0.20479987     1.43053111     0.02580387
C     -0.01765043    -0.06476480     0.01028427
C     -0.76923305    -0.95781640     0.93121013
N      0.66568997    -0.71117723     1.14961896
C      1.52904327    -1.77668382     0.59835157
C      1.08893480    -2.04388466    -0.85636398
C      0.44647974    -0.70792799    -1.29207115
O     -0.65479983    -0.84123545    -2.17963440
H      0.72320900     1.94530423    -0.24914794
H     -0.97862016     1.72068420    -0.69266645
H     -0.50272588     1.77793301     1.01812949
H     -1.41815507    -0.51548216     1.68181914
H     -1.09511861    -1.93153159     0.57596549
H      2.55951669    -1.40591107     0.63104873
H      1.48164320    -2.66787319     1.23232294
H      1.92293787    -2.34256532    -1.49721329
H      0.33100881    -2.83026959    -0.91907604
H      1.21024591    -0.05193923    -1.74038585
H     -0.31690391    -1.11830659    -3.03681155
      19
Molecule      13017 -1796.21196953   CC12NC1CCC2O
C     -0.29092530     1.41710442     0.07552695
C      0.13451104    -0.02417373     0.01650213
N     -0.64808952    -1.07099608     0.72725392
C      0.75629248    -0.78355329     1.12326056
C      1.74876068    -1.78963909     0.56708223
C      1.33865752    -1.93213160    -0.91561612
C      0.64241210    -0.59991721    -1.30433845
O     -0.38573975    -0.74970166    -2.26681493
H      0.53584088     2.08272717    -0.19673659
H     -1.10915561     1.60279483    -0.62873053
H     -0.62963291     1.69487083     1.07935156
H     -1.27303358    -0.61632429     1.38953885
H      0.92913085    -0.32633366     2.09328122
H      2.76109159    -1.37895540     0.66275874
H      1.73100177    -2.74540399     1.10062981
H      2.18176107    -2.16218042    -1.57101132
H      0.60914453    -2.73837102    -1.02755547
H      1.35898653     0.09924189    -1.75161181
H     -1.07194645    -1.27233670    -1.83215570
      18
Molecule      13018 -1734.93817992   CC12OC1CCC2O
C     -0.04609378     1.50081651     0.03871644
C      0.15273454     0.01432019    -0.02852234
O     -0.77568327    -0.80182579     0.72549767
C      0.62478928    -0.85160941     1.05642664
C      1.33579856    -2.06499927     0.48858285
C      0.85091246    -2.11665499    -0.97692164
C      0.47991262    -0.65913442    -1.35922377
O     -0.56977823    -0.55640227    -2.30464345
H      0.87450045     2.02779833    -0.23464383
H     -0.82610807     1.80648916    -0.66597074
H     -0.34253344     1.80820961     1.04437107
H      0.87693665    -0.46409717     2.04108996
H      2.41863310    -1.90139710     0.55079143
H      1.11335504    -2.98292460     1.04169868
H      1.58982150    -2.54506699    -1.65718507
H     -0.05285508    -2.72747632    -1.05147981
H      1.33262020    -0.14589691    -1.82012646
H     -1.35300288    -0.93266267    -1.88464577
      22
Molecule      13019 -2103.29878842   CC1CCC2CC12C
C     -0.04449877     1.55627365    -0.01367001
C      0.04277220     0.02857447     0.01646538
C      0.79210539    -0.57599819    -1.19489537
C      1.32154531    -1.94488940    -0.71363411
C      1.54324325    -1.76118208     0.78050875
C      2.26212446    -0.50837873     1.22824086
C      0.74978164    -0.55790913     1.24504820
C      0.01839154    -0.52975140     2.56622821
H      0.95450816     2.00567802     0.01438601
H     -0.54271845     1.90526935    -0.92466571
H     -0.60938452     1.94546814     0.83992343
H     -0.98177955    -0.37276271     0.02417609
H      0.15119552    -0.65828917    -2.07734852
H      1.62584278     0.07653334    -1.47828015
H      0.56740162    -2.72536341    -0.87352917
H      2.22327542    -2.25516823    -1.25352852
H      1.62397285    -2.64442727     1.40646797
H      2.76332541    -0.54501800     2.19014346
H      2.77965551     0.09989112     0.49293537
H     -0.14144462     0.49627668     2.91872505
H     -0.96577176    -1.00754780     2.48471242
H      0.58093256    -1.05710292     3.34340104
      20
Molecule      13020 -1916.18362238   CC1CCC2CC12O
C     -0.04705600     1.57464231    -0.01709520
C      0.04093556     0.04788514     0.00067583
C      0.79904292    -0.56571321    -1.19869775
C      1.30885174    -1.94203899    -0.70622950
C      1.50711953    -1.76136549     0.79166911
C      2.25303297    -0.52060501     1.25736447
C      0.74338530    -0.54224150     1.22235257
O      0.03455959    -0.56431356     2.42703917
H      0.95091636     2.02785118    -0.01383787
H     -0.57461305     1.93367932    -0.90687107
H     -0.59058877     1.95047233     0.85740277
H     -0.97911535    -0.36024461     0.02327150
H      0.16942596    -0.64563595    -2.08916568
H      1.64326586     0.07788045    -1.47141745
H      0.54998462    -2.71490832    -0.87777847
H      2.21624426    -2.25981653    -1.23125618
H      1.54138516    -2.63252058     1.43601635
H      2.69695895    -0.58312369     2.24493459
H      2.81763036     0.07505196     0.54650195
H      0.09545412     0.31135723     2.82348440
      20
Molecule      13021 -1921.15035983   CC1CCC2OC12C
C     -0.03490475     1.53535120     0.01252065
C      0.00763251     0.00596154    -0.00294425
C      0.80041780    -0.57869834    -1.20018419
C      1.34928084    -1.94340897    -0.72469620
C      1.49257624    -1.76117641     0.77209276
O      2.12521099    -0.52397428     1.14281313
C      0.68641331    -0.61673434     1.21798464
C      0.08707751    -0.47815738     2.59072091
H      0.97649882     1.94185917     0.11622217
H     -0.46301277     1.92520366    -0.91669224
H     -0.64106571     1.91750084     0.84048874
H     -1.02179193    -0.38059369    -0.02559876
H      0.18670714    -0.66119659    -2.10097335
H      1.63504307     0.08775822    -1.43303965
H      0.63608725    -2.75556802    -0.91498007
H      2.29030339    -2.21374385    -1.21418285
H      1.71568566    -2.60636597     1.42026946
H      0.05456651     0.57186588     2.90083370
H     -0.93833825    -0.86340167     2.60820017
H      0.67986919    -1.02757352     3.32625916
      20
Molecule      13022 -1910.68475690   CC1COC2CC12C
C     -0.02116186     1.55026969    -0.03502508
C      0.03528718     0.02390267     0.03415936
C      0.79927872    -0.61491133    -1.14941281
O      1.36201049    -1.83722681    -0.67914229
C      1.54451061    -1.71222822     0.70775328
C      2.26692459    -0.49608833     1.23588313
C      0.74343975    -0.56789194     1.25598072
C      0.00152078    -0.61777138     2.56901810
H      0.98486313     1.98271348    -0.01006537
H     -0.50899898     1.88766655    -0.95607046
H     -0.58509156     1.96526695     0.80622928
H     -0.99124144    -0.36716878     0.04422790
H      0.15834650    -0.84582541    -2.00514027
H      1.59295985     0.06271987    -1.50005576
H      1.63977869    -2.67642004     1.19431596
H      2.77307498    -0.59641010     2.19073584
H      2.77140271     0.16208736     0.53651113
H     -0.16947037     0.38708540     2.97358250
H     -0.97612315    -1.10083888     2.45344364
H      0.56405784    -1.17886502     3.32205443
      18
Molecule      13023 -1722.65279953   CC1COC2CC12O
C     -0.01599641     1.57274622    -0.03969204
C      0.03066367     0.04673096     0.02349321
C      0.79389615    -0.60824952    -1.14863451
O      1.33841914    -1.83961314    -0.66745606
C      1.50146977    -1.71714442     0.71963994
C      2.25170271    -0.51378186     1.26632742
C      0.73184345    -0.55203130     1.24165177
O      0.01656066    -0.64898139     2.43426792
H      0.99234546     2.00103000    -0.03119621
H     -0.52093065     1.92049416    -0.94707622
H     -0.56409273     1.98322467     0.81521470
H     -0.99388492    -0.34480675     0.05362601
H      0.15573801    -0.83633519    -2.00656484
H      1.60219444     0.05256824    -1.49757783
H      1.55669084    -2.67223679     1.22726148
H      2.70919044    -0.65142385     2.24038015
H      2.79863963     0.13708989     0.59221289
H      0.08319013     0.19637285     2.89162854
      20
Molecule      13024 -1916.49172953   CC1OCC2CC12C
C      0.03014099     1.54516844    -0.06600288
C      0.05038314     0.02829567     0.04039969
O      0.75006663    -0.49565341    -1.09033583
C      1.22931690    -1.79496819    -0.75884386
C      1.52722699    -1.74622282     0.72803071
C      2.26407837    -0.51692871     1.20131533
C      0.75526606    -0.56204800     1.26283611
C      0.02500393    -0.56636742     2.58251560
H      1.04516097     1.95021777    -0.02506557
H     -0.42733532     1.85390507    -1.01003949
H     -0.55200283     1.97844353     0.75342870
H     -0.98958264    -0.34777628     0.04076293
H      0.47000889    -2.56644802    -0.96965650
H      2.10175127    -1.99061229    -1.39182853
H      1.60346518    -2.67459846     1.28292953
H      2.79667245    -0.58735980     2.14378213
H      2.74289004     0.11024310     0.45571016
H     -0.13433658     0.45175441     2.95697916
H     -0.95814833    -1.04355199     2.49198088
H      0.59074538    -1.11005363     3.34530287
      18
Molecule      13025 -1728.16860777   CC1OCC2CC12O
C      0.03906562     1.56427986    -0.06982942
C      0.05236056     0.04772189     0.02520398
O      0.76228608    -0.48096692    -1.09392902
C      1.22517778    -1.78929889    -0.75758232
C      1.49959572    -1.74944770     0.73367894
C      2.25690545    -0.53513475     1.23726689
C      0.74990446    -0.55416324     1.24473459
O      0.03402341    -0.61770100     2.43772945
H      1.05680456     1.96478175    -0.05174106
H     -0.44254375     1.88719304    -0.99672637
H     -0.52220361     1.98900204     0.76930204
H     -0.98530220    -0.32945332     0.03854237
H      0.46093289    -2.55080149    -0.98198559
H      2.10493711    -1.99002784    -1.37790555
H      1.53282238    -2.66944270     1.30425960
H      2.73813459    -0.64214111     2.20309544
H      2.77980193     0.09093001     0.52097499
H      0.12335127     0.23054939     2.88522095
      19
Molecule      13026 -1792.06726949   CC1OCC2NC12C
C      0.12666441     1.55165266    -0.06256491
C      0.04559412     0.03561165     0.02183793
O      0.71209525    -0.51441177    -1.11696422
C      1.30150574    -1.76480248    -0.78443640
C      1.52958787    -1.71992840     0.71020288
N      2.19932167    -0.46923330     1.13457385
C      0.72683391    -0.59347274     1.23619964
C      0.03692730    -0.57680023     2.57343286
H      1.16944573     1.86825623     0.01410483
H     -0.27989778     1.89988272    -1.01579067
H     -0.45049365     2.01543719     0.74435129
H     -1.01180809    -0.28504610     0.02842735
H      0.63467435    -2.60735105    -1.03287814
H      2.22201306    -1.86309253    -1.36945568
H      1.68464530    -2.63661144     1.27022787
H      2.60274759    -0.61055085     2.05892481
H     -0.03570666     0.44258842     2.96971456
H     -0.98061976    -0.97566728     2.49796157
H      0.58159060    -1.18168991     3.30575320
      18
Molecule      13027 -1731.06958404   CC1OCC2OC12C
C      0.11874910     1.53831299    -0.05080902
C      0.02718260     0.02136056     0.01650686
O      0.70337713    -0.52045880    -1.12120630
C      1.31852627    -1.75727183    -0.78742647
C      1.51824716    -1.71580157     0.70954088
O      2.13252890    -0.49885149     1.15398463
C      0.70019247    -0.61663143     1.22882556
C      0.07289229    -0.54563494     2.59196153
H      1.16266450     1.84892886     0.03851174
H     -0.27404580     1.89637935    -1.00584896
H     -0.46334773     1.99931018     0.75359024
H     -1.03102430    -0.29480595     0.01245466
H      0.68098612    -2.61825971    -1.05018820
H      2.25321477    -1.83205181    -1.35337758
H      1.75511243    -2.61428128     1.27387402
H      0.01027873     0.49167593     2.93823379
H     -0.94227299    -0.95573776     2.57529589
H      0.66698318    -1.10802782     3.31603599
      18
Molecule      13028 -1729.55916875   OC1CCC2CC12O
O     -0.07639160     1.44419176     0.00592039
C     -0.00648504     0.02220470     0.01300940
C      0.67583350    -0.58693630     1.25760618
C     -0.00484584    -1.96227081     1.45440043
C     -1.40887264    -1.77585040     0.88978200
C     -2.16895541    -0.53195510     1.31622858
C     -1.40709075    -0.55706390     0.01359315
O     -2.10097438    -0.54894141    -1.19516971
H      0.80833574     1.78811080    -0.15069698
H      0.48520143    -0.33402320    -0.90605995
H      1.76106139    -0.66591721     1.14658635
H      0.48505377     0.07392158     2.10913067
H      0.51820732    -2.73526157     0.87927660
H      0.00151731    -2.28175903     2.50216508
H     -1.98986104    -2.64623893     0.60683802
H     -3.24703887    -0.58208699     1.21318004
H     -1.81914858     0.06779489     2.14967583
H     -2.29316677     0.37356212    -1.39981083
      16
Molecule      13029 -1534.89569131   OC1COC2CC12O
O     -0.07449779     1.44801294     0.09908570
C     -0.01710631     0.03201392    -0.00021035
C      0.64315769    -0.64750688     1.22681477
O     -0.05778125    -1.86526819     1.46735701
C     -1.34632467    -1.72682171     0.92290856
C     -2.17365328    -0.51339415     1.29778316
C     -1.40897640    -0.56847737    -0.01452996
O     -2.08135757    -0.65234614    -1.22909472
H      0.80393532     1.80038281    -0.07441098
H      0.47609520    -0.26995514    -0.93491142
H      1.69873703    -0.89268777     1.07817477
H      0.56209760     0.03657681     2.08379471
H     -1.82570416    -2.67756309     0.72520878
H     -3.24792562    -0.63688182     1.21420280
H     -1.84348253     0.15442175     2.08510010
H     -2.40048562     0.23217160    -1.44228623
      15
Molecule      13030 -1517.61031548   N=C1OCC1CC#C
N     -0.04950458     1.19511774    -0.35869378
C     -0.01424437    -0.01592853    -0.04429074
O      1.02585371    -0.79033429     0.43684129
C      0.16460848    -1.96448681     0.53750835
C     -1.02471979    -1.15193425    -0.01988877
C     -2.24874032    -0.99012793     0.89548237
C     -3.28366432    -0.13603464     0.32817458
C     -4.14218090     0.55126348    -0.15442196
H      0.85794310     1.64333471    -0.21964650
H      0.53596052    -2.78070929    -0.08629361
H      0.07118699    -2.29264354     1.57694982
H     -1.33990422    -1.45760802    -1.01983680
H     -2.66685938    -1.98605600     1.09333477
H     -1.92619578    -0.59222786     1.86596060
H     -4.89095730     1.17503404    -0.57583129
      14
Molecule      13031 -1434.69121424   N=C1OCC1CC#N
N     -0.04125740     1.20372990    -0.32403364
C     -0.00355964    -0.01344491    -0.04150450
O      1.03240073    -0.81515675     0.39939170
C      0.15102501    -1.97270694     0.51236518
C     -1.03225123    -1.13297716    -0.01836922
C     -2.23493897    -0.95552421     0.91902781
C     -3.26942270    -0.08426282     0.36454553
N     -4.10503473     0.57893437    -0.07779123
H      0.86627642     1.65486689    -0.20015388
H      0.49047271    -2.79263913    -0.12388127
H      0.07270085    -2.30446432     1.55179444
H     -1.36633776    -1.42340067    -1.01653352
H     -2.68743970    -1.93372567     1.12075879
H     -1.90722890    -0.54883388     1.88222205
      16
Molecule      13032 -1639.41617851   O=C1CCC1CC#C
O      0.04699371    -0.00304190     0.00119685
C     -0.02548921     1.18960290     0.03786660
C     -1.17278160     2.18400762     0.28689322
C     -0.08635216     3.24442509     0.63905248
C      1.02362514     2.32141463     0.04255368
C      2.32697189     2.10936269     0.82564550
C      3.27922340     1.24716861     0.13732780
C      4.06527185     0.55376447    -0.44977400
H     -1.71455446     2.41158614    -0.63691812
H     -1.89690218     1.90296857     1.05501224
H     -0.19429112     4.22577743     0.17620873
H      0.02674532     3.37261479     1.71884672
H      1.25389860     2.60699800    -0.99037729
H      2.78867553     3.08821492     1.01060603
H      2.09219359     1.68942462     1.81230344
H      4.75341729    -0.07403915    -0.95913386
      15
Molecule      13033 -1557.04552055   O=C1CCC1CC#N
O      0.04217910     0.00224686     0.02147466
C     -0.03322327     1.19433101     0.03123995
C     -1.17203482     2.20050017     0.26041406
C     -0.07786257     3.24640370     0.63564113
C      1.02529572     2.31842489     0.03494142
C      2.32112042     2.08744423     0.82181126
C      3.26817794     1.22388567     0.11879966
N      4.02579581     0.56326562    -0.45042232
H     -1.69106558     2.43961811    -0.67329115
H     -1.91421458     1.92701435     1.01333124
H     -0.16927341     4.23425133     0.18399428
H      0.02640803     3.35825961     1.71796213
H      1.25681054     2.60849472    -0.99595167
H      2.81274835     3.04808339     1.01512833
H      2.09526652     1.64223973     1.79754747
      15
Molecule      13034 -1532.03048308   O=C1CCN1CC#C
O     -0.06315024    -0.00787557    -0.50068666
C     -0.07239649     1.15940453    -0.21283097
C     -1.13049630     2.25102958     0.07222309
C      0.07945329     3.19368909     0.33569332
N      0.94703009     2.06081719    -0.00230206
C      2.37974269     1.87237499     0.05013604
C      2.94766924     2.15664299     1.36845469
C      3.40077853     2.41704136     2.45013206
H     -1.75388648     2.50952179    -0.78514867
H     -1.76185085     2.04328846     0.93760459
H      0.17507956     4.04555474    -0.34579494
H      0.18853762     3.53672282     1.36919274
H      2.55652648     0.82681537    -0.22797553
H      2.87833137     2.49577243    -0.70537970
H      3.80965938     2.63087199     3.40676237
      14
Molecule      13035 -1448.53595566   O=C1CCN1CC#N
O     -0.00058294    -0.03192846    -0.31748067
C     -0.03603429     1.15087801    -0.11711908
C     -1.10731465     2.24012256     0.11518901
C      0.08539576     3.22948259     0.26579093
N      0.97116412     2.08990241    -0.00610617
C      2.40019129     1.92689255    -0.00265814
C      3.00684377     2.27211883     1.29335046
N      3.46448173     2.57266620     2.31036575
H     -1.76173897     2.41602572    -0.73969954
H     -1.70651815     2.08723264     1.01390113
H      0.14156232     4.02280468    -0.48614257
H      0.21370681     3.65720024     1.26467999
H      2.59928504     0.87397005    -0.23097470
H      2.87987015     2.53342912    -0.78196815
      15
Molecule      13036 -1514.11697026   O=C1CNC1CC#C
O      0.00790488    -0.01745758    -0.05017099
C     -0.05816317     1.17104584     0.03283586
C     -1.18493970     2.20945012     0.15150903
N     -0.14676028     3.20646476     0.52334369
C      0.97415759     2.31047948     0.13727737
C      2.10263029     2.15651297     1.16481101
C      2.96271197     3.33087731     1.22651927
C      3.65386305     4.31396915     1.24787730
H     -1.68950307     2.37478714    -0.81126167
H     -1.94410078     2.02519871     0.91911785
H     -0.18713522     4.07483925     0.00461989
H      1.40583075     2.52572316    -0.85183367
H      1.65692623     1.96527277     2.14763565
H      2.68994809     1.26838499     0.89891578
H      4.27499735     5.17433306     1.28363328
      14
Molecule      13037 -1431.95590047   O=C1CNC1CC#N
O      0.05437823    -0.00539680    -0.08425231
C     -0.03626538     1.17926956     0.01123241
C     -1.17656614     2.19822472     0.15496481
N     -0.14885750     3.20667047     0.52862563
C      0.97919084     2.33735914     0.11912129
C      2.10891956     2.17519179     1.14471232
C      2.95037040     3.36618352     1.22475051
N      3.60094865     4.32048132     1.26122443
H     -1.69365559     2.36996970    -0.79956726
H     -1.92332128     1.99222484     0.92871594
H     -0.20930764     4.08516915     0.02913329
H      1.40506316     2.57079737    -0.86779916
H      1.67789423     1.97450835     2.13055880
H      2.72570835     1.31281339     0.86733174
      14
Molecule      13038 -1448.63133710   O=C1COC1CC#C
O     -0.14108161    -0.02988647     0.02328901
C     -0.07616185     1.15987040     0.04666210
C     -1.04606176     2.33047572     0.24474953
O      0.06945032     3.24354019     0.19020170
C      1.04648174     2.20647854    -0.05730393
C      2.15946101     2.12446893     0.99305960
C      3.08984955     3.24242235     0.91711972
C      3.84948117     4.16920327     0.83347591
H     -1.76416092     2.47887088    -0.57199029
H     -1.57680173     2.35420426     1.20454761
H      1.47902733     2.29190292    -1.06318316
H      1.70521472     2.07619094     1.98993292
H      2.69000751     1.17584780     0.83826605
H      4.52273082     4.98777506     0.76935637
      13
Molecule      13039 -1365.59049902   O=C1COC1CC#N
O     -0.08352665    -0.02734081    -0.04176122
C     -0.05520979     1.16140084     0.01366006
C     -1.05459194     2.30105265     0.24175622
O      0.04225676     3.24188295     0.23266083
C      1.04091000     2.24332534    -0.05397940
C      2.14953660     2.14633159     0.99935518
C      3.05497871     3.29207167     0.96557549
N      3.77122242     4.19740633     0.92600752
H     -1.76451614     2.46336095    -0.57880144
H     -1.59579260     2.28040223     1.19514792
H      1.47335933     2.37356314    -1.05484631
H      1.70565054     2.06720122     1.99715803
H      2.72169785     1.22894180     0.81805853
      15
Molecule      13040 -1532.85189297   O=C1NCC1CC#C
O      0.01966366     0.01066748    -0.08522363
C     -0.00168725     1.20972828    -0.04935697
N     -1.02542525     2.12769869    -0.02375467
C     -0.17489517     3.31660672     0.04341826
C      1.05178405     2.35517655    -0.00108756
C      1.98740964     2.37603286     1.21557168
C      3.03759447     1.36771098     1.14596911
C      3.91290730     0.54853908     1.07203678
H     -2.02784004     2.01237223    -0.03410928
H     -0.27190501     3.99266296    -0.81183197
H     -0.27436781     3.88744991     0.97356008
H      1.62689739     2.42523279    -0.92704856
H      2.44454550     3.37130659     1.29396150
H      1.39755338     2.23615570     2.13097374
H      4.67392899    -0.18938626     1.01268825
      14
Molecule      13041 -1450.14363492   O=C1NCC1CC#N
O     -0.00395130     0.00853141    -0.05345438
C     -0.01677672     1.20700192    -0.04308171
N     -1.02476534     2.14083802    -0.04844188
C     -0.15765110     3.31743406     0.02906550
C      1.05419016     2.33751217     0.00480553
C      1.96982655     2.35078250     1.23457583
C      3.01751209     1.33241210     1.17411968
N      3.86492975     0.54941746     1.12191580
H     -2.02870909     2.04135912    -0.07075951
H     -0.22855797     3.99211750    -0.82927485
H     -0.26375790     3.89244743     0.95578455
H      1.64095811     2.39306006    -0.91439093
H      2.45475914     3.32980681     1.32688122
H      1.38220458     2.19899031     2.14749110
      14
Molecule      13042 -1468.74176056   O=C1OCC1CC#C
O      0.04513302     0.07396271     0.26948036
C      0.03346468     1.22874864    -0.00205494
O     -1.02146162     1.96849994    -0.48466024
C     -0.22794555     3.19668280    -0.49474125
C      1.00041632     2.42293598     0.01983388
C      1.57904345     2.82399931     1.38584628
C      2.62535488     1.92038890     1.84555697
C      3.49704483     1.17737237     2.20645566
H     -0.16028919     3.60851524    -1.50329351
H     -0.64936556     3.93391677     0.19341622
H      1.80094920     2.31462384    -0.71543209
H      1.98132457     3.84234049     1.30792140
H      0.77067382     2.86839297     2.12690963
H      4.25680728     0.51139276     2.53346901
      13
Molecule      13043 -1385.12926136   O=C1OCC1CC#N
O      0.00916976     0.07435834     0.27872514
C      0.01538643     1.22477660    -0.00646869
O     -1.01491670     1.97951916    -0.51280051
C     -0.20662078     3.19776151    -0.50162296
C      1.00253018     2.40406130     0.02870814
C      1.56144103     2.79409127     1.40405440
C      2.61030984     1.88606794     1.86485308
N      3.45520354     1.18356495     2.22013262
H     -0.11279164     3.61394183    -1.50586187
H     -0.63142850     3.93643005     0.18268487
H      1.81086990     2.28624392    -0.69609863
H      1.98156675     3.80530789     1.35431656
H      0.75892882     2.81830972     2.14996884
      15
Molecule      13044 -1493.57419278   N=C1OCC1CC=O
N     -0.16505790     1.17942905    -0.31977897
C     -0.05224989    -0.03708771    -0.03990970
O      1.02708139    -0.76417644     0.41386012
C      0.21953931    -1.97823159     0.52032059
C     -1.00901853    -1.21820744    -0.03132440
C     -2.25294190    -1.10225986     0.85471623
C     -3.27881527    -0.13470999     0.28552159
O     -4.44256169    -0.40869462     0.13990160
H      0.71156257     1.68496444    -0.18222792
H      0.62466339    -2.77572603    -0.10596148
H      0.14697707    -2.30688044     1.56040012
H     -1.28362737    -1.53336025    -1.04193091
H     -2.73462712    -2.07526196     0.98893356
H     -1.95550606    -0.72670967     1.84401888
H     -2.87245622     0.86064853     0.01098865
      14
Molecule      13045 -1389.16916732   N=C1OCC1NC=O
N      0.46578929     1.26554329     0.19767605
C      0.20665334     0.04218626     0.11969789
O      0.97500868    -1.07633733     0.32790851
C     -0.19756641    -1.95569819     0.21822280
C     -1.06757667    -0.73261833    -0.15295843
N     -2.17487612    -0.36963772     0.69250099
C     -3.35093458    -1.04910095     0.62927845
O     -3.51850915    -2.04180242    -0.04720123
H      1.43955531     1.43377935     0.45505134
H     -0.05554655    -2.70890503    -0.55724424
H     -0.43157118    -2.41431973     1.18032181
H     -1.36415678    -0.74175539    -1.20595035
H     -2.10980386     0.49652084     1.20548947
H     -4.13344543    -0.60412613     1.27309189
      13
Molecule      13046 -1316.59644221   N=C1OCC1OC=O
N     -0.26750278     1.18528092    -0.20538072
C     -0.11269504    -0.03536329     0.01537598
O      0.97285906    -0.77385214     0.43138035
C      0.17263402    -1.99820992     0.51136497
C     -1.04227152    -1.24140007    -0.04867293
O     -2.15521336    -1.23792710     0.82699946
C     -3.21420494    -0.46665555     0.46298242
O     -4.19373615    -0.39163129     1.13675313
H      0.58025821     1.72587928    -0.02771451
H      0.59530674    -2.78811125    -0.11122770
H      0.05060616    -2.32614753     1.54501507
H     -1.33620272    -1.52411545    -1.06386442
H     -3.05851417     0.05839362    -0.49540616
      15
Molecule      13047 -1489.37929198   N=COC1CCC1=O
N     -0.07130580     1.26318945     0.00628911
C     -0.10725517     0.02177573    -0.20720622
O     -1.04158974    -0.73297075     0.42221867
C     -1.03542273    -2.10987155     0.12826319
C     -2.21028862    -2.92080865     0.73114437
C     -2.41057441    -3.65709207    -0.63020318
C     -1.52964994    -2.57042850    -1.26756210
O     -1.38506037    -2.13117735    -2.36930230
H      0.68094679     1.68605920    -0.53345051
H      0.54993928    -0.55374999    -0.86939625
H     -0.06199148    -2.56567127     0.36160985
H     -1.97678217    -3.53523990     1.59990889
H     -3.04421155    -2.25654010     0.96416659
H     -1.93490362    -4.64210285    -0.66948915
H     -3.42432724    -3.74235499    -1.02605494
      14
Molecule      13048 -1382.61106586   N=COC1CNC1=O
N     -0.02196372     1.22403882     0.01966409
C     -0.11963482    -0.00841853    -0.22343509
O     -1.05121908    -0.73911472     0.44395896
C     -1.04164536    -2.12590015     0.19313508
C     -2.34146086    -2.83316864     0.65462659
N     -2.51508895    -3.26752210    -0.73805469
C     -1.44489612    -2.58100080    -1.24694836
O     -1.01636253    -2.40022905    -2.35457142
H      0.70540562     1.63393619    -0.56284831
H      0.46186806    -0.59182912    -0.94514922
H     -0.11983551    -2.59370590     0.55618059
H     -2.21442689    -3.64880154     1.37106758
H     -3.09901052    -2.12807780     1.00607559
H     -3.25913702    -3.77342919    -1.19543184
      14
Molecule      13049 -1367.25716417   N=COC1COC1=N
N      0.02025143     1.20420831    -0.03711771
C     -0.07547238    -0.03589772    -0.23480930
O     -1.09259358    -0.71843738     0.35710024
C     -1.08994581    -2.11549046     0.17388224
C     -2.42392674    -2.77769471     0.55414178
O     -2.55993920    -3.29362331    -0.81074101
C     -1.41616364    -2.64653245    -1.21942531
N     -0.87115799    -2.53735007    -2.34081574
H      0.81704498     1.57568551    -0.55055301
H      0.56876215    -0.66263413    -0.86018783
H     -0.20340243    -2.57607477     0.62326090
H     -2.38686384    -3.59065391     1.28070694
H     -3.21616017    -2.06529529     0.78991554
H     -1.39848431    -3.01344258    -3.07466077
      13
Molecule      13050 -1316.80038279   N=COC1COC1=O
N      0.01503051     1.23197522    -0.01187070
C     -0.05390283    -0.01261632    -0.18120730
O     -1.10037928    -0.69412458     0.36111028
C     -1.09151779    -2.08775024     0.17705785
C     -2.40651476    -2.77552578     0.56341568
O     -2.54877772    -3.28729430    -0.80484229
C     -1.43699718    -2.61525316    -1.23548858
O     -0.99785516    -2.52937871    -2.33485897
H      0.84137670     1.60363714    -0.47564159
H      0.64219080    -0.64874798    -0.73970539
H     -0.19116937    -2.55034266     0.59727716
H     -2.34684568    -3.59413165     1.28096813
H     -3.21175669    -2.08208428     0.80837581
      16
Molecule      13051 -1615.13971968   O=CCC1CCC1=O
O     -1.02739202     0.96339180     0.52576149
C     -0.09283967     1.01434817    -0.23249544
C      1.17442305     1.80672887     0.03662952
C      1.47829646     2.80433831    -1.08542127
C      2.80541554     3.63262213    -1.06274405
C      3.04481725     3.31089297    -2.56926145
C      1.94072771     2.25052581    -2.44783951
O      1.64150738     1.27778677    -3.07930598
H     -0.10010181     0.47568847    -1.20349364
H      1.06913492     2.31428349     1.00018650
H      2.00596393     1.09167902     0.11247652
H      0.62057754     3.47109471    -1.24252812
H      2.70599231     4.68578011    -0.79976639
H      3.55965851     3.17480547    -0.41837657
H      2.74808829     4.12540227    -3.23797521
H      4.02821494     2.94874996    -2.87726823
      15
Molecule      13052 -1508.86220597   O=CCC1CNC1=O
O     -0.62287742     0.57040141     0.67289592
C      0.13512981     0.88158263    -0.20971496
C      1.30525946     1.83386741    -0.02065532
C      1.33342509     2.92647297    -1.09134607
C      2.61080086     3.81720320    -1.19551285
N      2.77630898     3.30325476    -2.55776852
C      1.69598755     2.45908552    -2.52933472
O      1.25037819     1.66320021    -3.31333019
H      0.02788814     0.48311400    -1.24022188
H      1.24954021     2.25533146     0.98745935
H      2.22720628     1.23779517    -0.08966659
H      0.41122298     3.51410182    -1.07468651
H      2.43835481     4.89595384    -1.13808171
H      3.41713947     3.53597323    -0.51015902
H      3.49286675     3.44778809    -3.25354931
      14
Molecule      13053 -1444.03671276   O=CCC1COC1=O
O     -0.68381316     0.60661369     0.65050138
C      0.08706145     0.89401087    -0.22763062
C      1.29404436     1.79787106    -0.02675564
C      1.35659194     2.91630296    -1.07162875
C      2.65113330     3.74381596    -1.20419754
O      2.82037264     3.27808468    -2.58238224
C      1.69754484     2.49565609    -2.50894591
O      1.25875504     1.76496813    -3.33768935
H     -0.03440473     0.50687924    -1.26134627
H      1.25625343     2.20498859     0.98754815
H      2.19425054     1.17243591    -0.11098914
H      0.45373616     3.53275031    -1.03667818
H      2.54364104     4.82914845    -1.17195857
H      3.48925599     3.41920611    -0.58361050
      15
Molecule      13054 -1488.42736011   O=CCC1NCC1=O
O     -0.41175960     0.08621228    -0.43219706
C     -0.03568401     1.16543792    -0.05242824
C      1.36900396     1.69959876    -0.23376890
C      1.37628330     2.96190351    -1.10492551
N      0.74992929     4.17283271    -0.50044039
C      1.93423527     5.02913657    -0.78201912
C      2.69852810     3.75565551    -1.17762810
O      3.83576074     3.47510915    -1.39845141
H     -0.72780009     1.86846258     0.46251596
H      1.77194391     1.95935257     0.75316668
H      1.99390410     0.92646239    -0.68866602
H      1.01289994     2.72336935    -2.11578492
H     -0.09467098     4.47667853    -0.96977944
H      1.83136805     5.72604947    -1.62508346
H      2.31964217     5.57945959     0.08282516
      14
Molecule      13055 -1423.46193229   O=CCC1OCC1=O
O     -0.37576547     0.05608579    -0.29646686
C     -0.01947962     1.17352165    -0.02695254
C      1.38164404     1.70280437    -0.27495301
C      1.36224119     2.94054626    -1.17269108
O      0.70511715     4.08386732    -0.57186370
C      1.86756518     4.93468414    -0.65966981
C      2.66077924     3.76499246    -1.25736712
O      3.78223803     3.56413430    -1.60243131
H     -0.71452831     1.91076326     0.42879671
H      1.82596019     1.97492703     0.69139361
H      1.98520426     0.91657090    -0.73688277
H      0.93285909     2.70318926    -2.15621312
H      1.72430989     5.78734181    -1.33529467
H      2.21181099     5.29726273     0.31652495
      15
Molecule      13056 -1508.05522879   O=CCN1CCC1=O
O      0.23728802    -0.18483056     0.23121591
C      0.11248788     0.95122032    -0.13845852
C      1.21589482     2.00127416    -0.06198413
N      1.19377886     2.91235770    -1.17290771
C      1.58310239     2.77839915    -2.58398764
C      1.30250699     4.30138749    -2.73331167
C      0.96359519     4.27160118    -1.22540109
O      0.63931020     5.05725268    -0.37614818
H     -0.84158764     1.33511431    -0.56707254
H      1.04013923     2.60558700     0.83902824
H      2.18260349     1.49580480     0.04775358
H      2.62819584     2.48244483    -2.72494139
H      0.93592395     2.11666913    -3.16803442
H      2.16759901     4.91713053    -2.98406268
H      0.46365485     4.56664312    -3.37863196
      15
Molecule      13057 -1511.42432713   O=CNC1CCC1=O
O      0.19078811    -0.08763765    -0.95097422
C     -0.03598820     0.90003968    -0.28780278
N      0.92038894     1.68821724     0.28515293
C      2.31065258     1.34638466     0.26210566
C      3.37352542     2.19319058    -0.52191411
C      4.36313418     2.03991084     0.67281919
C      3.14640308     1.63870648     1.52209363
O      2.85756654     1.74552671     2.67829328
H     -1.05701500     1.27588990    -0.08425798
H      0.62240180     2.42799833     0.90307537
H      2.39011465     0.29369547    -0.02793955
H      3.68539787     1.78832715    -1.48426788
H      3.04577581     3.22734264    -0.64866450
H      5.06173723     1.20763304     0.54435303
H      4.91466449     2.91841215     1.01195555
      14
Molecule      13058 -1404.24006224   O=CNC1CNC1=O
O      0.23323867     0.83067825    -1.44929804
C      0.05969441     1.40330152    -0.39458001
N      1.03507131     1.59694794     0.53348657
C      2.34221014     1.01556536     0.38020974
C      3.33810904     1.66462874    -0.62976367
N      4.22218100     1.90795440     0.52033315
C      3.34548345     1.47015417     1.47471399
O      3.33795825     1.48554773     2.67677109
H     -0.90960619     1.84018460    -0.08544620
H      0.80348543     2.00125256     1.42861666
H      2.28466215    -0.07021584     0.25987031
H      3.74865201     0.99041279    -1.38461855
H      2.95517834     2.57372735    -1.10013069
H      5.10118299     2.39635752     0.60661795
      13
Molecule      13059 -1339.18866563   O=CNC1COC1=O
O     -0.04925539     0.09263187    -0.82743158
C     -0.08084220     1.12365999    -0.19628560
N      1.02219131     1.76342301     0.30213156
C      2.33320714     1.20058980     0.19552800
C      3.46699319     1.93897305    -0.55609745
O      4.29416488     1.89299293     0.65065178
C      3.28093924     1.35381054     1.40215167
O      3.25538029     1.15782835     2.57210268
H     -1.01371240     1.66829066     0.04106138
H      0.88413514     2.58739689     0.86683748
H      2.22042198     0.16172512    -0.12167504
H      3.94304652     1.40424693    -1.37911116
H      3.24363833     2.97096710    -0.83503768
      14
Molecule      13060 -1439.07311286   O=COC1CCC1=O
O     -0.05213445     0.03305630    -0.11548952
C      0.01146837     1.21867656    -0.22186176
O      1.01191204     1.93867629     0.34234526
C      1.01096376     3.33383577     0.10517222
C      2.19431598     4.11791007     0.72627684
C      2.39110988     4.89250552    -0.61506479
C      1.50100005     3.82948952    -1.27817694
O      1.34729144     3.41525635    -2.38738292
H     -0.71808368     1.84461229    -0.76689731
H      0.04035328     3.77997321     0.36007403
H      1.96851117     4.70805648     1.61365623
H      3.02642545     3.44356739     0.93540098
H      1.92041738     5.88059049    -0.62231796
H      3.40319944     4.98384393    -1.01356069
      13
Molecule      13061 -1332.03694021   O=COC1CNC1=O
O     -0.03122637     0.05791923    -0.15347698
C      0.05506855     1.24176825    -0.26198691
O      1.03452844     1.94574557     0.36411017
C      1.02859195     3.34847398     0.16665581
C      2.33007614     4.03649464     0.65048177
N      2.50491328     4.51228000    -0.72846295
C      1.43449810     3.84174335    -1.25853884
O      1.00580818     3.68704516    -2.36864453
H     -0.61999792     1.87715898    -0.86082554
H      0.10744592     3.80072982     0.54615823
H      2.20328320     4.82983202     1.39151852
H      3.08680886     3.32064476     0.98140664
H      3.25158297     5.02846072    -1.16988982
      12
Molecule      13062 -1266.19488166   O=COC1COC1=O
O     -0.14657491     0.03118469    -0.07696720
C     -0.07122497     1.21599094    -0.01973380
O      1.10881947     1.87504384    -0.16719122
C      1.09971100     3.27907205    -0.10524555
C      2.31784123     3.92818570     0.57249551
O      2.62653093     4.64510182    -0.66597668
C      1.62508960     4.01568648    -1.36087505
O      1.35621857     4.09392550    -2.51156359
H     -0.92061341     1.90202063     0.16114596
H      0.13024443     3.66371346     0.23051492
H      2.12172197     4.62358963     1.38960039
H      3.11044400     3.22329062     0.82772648
      16
Molecule      13063 -1646.93687949   CC#CC1CCC1=O
C      0.17747178     1.56856259    -0.29989608
C      0.11574460     0.12673062    -0.11234591
C      0.06749627    -1.06776401     0.03608326
C     -0.03494372    -2.49449714     0.23171327
C      0.03261598    -3.10757522     1.67692777
C     -1.17962926    -4.02979267     1.36012517
C     -1.42972620    -3.18621853     0.10060135
O     -2.35588529    -3.03544562    -0.63457178
H      0.95859605     1.84504494    -1.01664915
H     -0.77364276     1.95926630    -0.67819095
H      0.39511660     2.08315458     0.64263854
H      0.65794682    -3.03247689    -0.43030723
H      0.96964063    -3.60156717     1.93354228
H     -0.20096835    -2.35908927     2.43512389
H     -0.89663342    -5.05633698     1.10462257
H     -2.00278953    -4.06574261     2.07708457
      15
Molecule      13064 -1540.40836200   CC#CC1CNC1=O
C      0.00746982     1.53059942    -0.03945721
C      0.04692562     0.07650232     0.00413835
C      0.07870098    -1.12709770     0.03177673
C      0.08956295    -2.57073472     0.06887334
C      0.16369765    -3.27410756     1.46849019
N     -1.10714098    -3.91970165     1.13961807
C     -1.29548444    -3.30726661    -0.07164624
O     -2.17072920    -3.34593872    -0.88821603
H      0.75848037     1.92888977    -0.73048542
H     -0.97299260     1.88969301    -0.37104421
H      0.20251670     1.96347391     0.94796640
H      0.81392040    -2.98677484    -0.63861451
H      1.00224156    -3.96491611     1.59756782
H      0.11242986    -2.58191850     2.31294206
H     -1.69916029    -4.54841101     1.66141841
      15
Molecule      13065 -1524.38992778   CC#CC1COC1=N
C      0.02181431     1.52173000    -0.09063604
C      0.03526062     0.06806297    -0.02567440
C      0.03834567    -1.13479487     0.01742226
C      0.03992940    -2.57996665     0.08572175
C      0.05490044    -3.26044368     1.48363924
O     -1.19431202    -3.94525637     1.17197596
C     -1.29631572    -3.31769115    -0.05102529
N     -2.18215111    -3.36912545    -0.93136838
H      0.80651193     1.89767801    -0.75605558
H     -0.93886551     1.88945472    -0.46710826
H      0.18298347     1.96517693     0.89805157
H      0.78878990    -3.00688729    -0.58955066
H      0.86132039    -3.97331029     1.66806131
H     -0.06846026    -2.58013103     2.32811509
H     -2.94629961    -3.98963130    -0.65887314
      14
Molecule      13066 -1475.80061458   CC#CC1COC1=O
C      0.01203641     1.52632654    -0.08802125
C      0.05341026     0.07354382    -0.01944513
C      0.08630730    -1.12882746     0.03004630
C      0.10292721    -2.57199354     0.09870242
C      0.04443209    -3.26669976     1.48280900
O     -1.18833947    -3.95226956     1.10078869
C     -1.23847577    -3.32435130    -0.11525508
O     -2.06949896    -3.41533392    -0.95466681
H      0.72011226     1.90888053    -0.83091135
H     -0.98695982     1.87918940    -0.36578464
H      0.26710849     1.97545887     0.87796043
H      0.87720923    -2.99732089    -0.54886702
H      0.83766589    -3.98388634     1.69966847
H     -0.12767930    -2.59891917     2.32760659
      15
Molecule      13067 -1518.40348745   CC#CC1NCC1=O
C      0.12576294     1.55981689    -0.25285117
C      0.07441253     0.11723392    -0.07237694
C      0.03058998    -1.07588635     0.08441095
C     -0.05500141    -2.51087807     0.24941599
N     -0.07748957    -3.04117097     1.64994827
C     -1.22248911    -3.94757833     1.38287995
C     -1.43199148    -3.22106069     0.04791098
O     -2.28220202    -3.18490067    -0.78270258
H      1.02725140     1.86477797    -0.79543013
H     -0.74147397     1.91749744    -0.81867461
H      0.12681567     2.07648986     0.71314518
H      0.68412332    -3.01417106    -0.39592037
H      0.77832470    -3.51435417     1.91457881
H     -0.97842931    -5.00901873     1.23142733
H     -2.04068090    -3.87567255     2.10731713
      14
Molecule      13068 -1453.68529836   CC#CC1OCC1=O
C      0.04963026     1.53507219    -0.17690957
C      0.05215730     0.08751968    -0.03877254
C      0.05917555    -1.11117537     0.07855515
C      0.03316917    -2.54992758     0.20888438
O      0.02932864    -3.04410661     1.58026555
C     -1.23047571    -3.72967785     1.45219067
C     -1.33949219    -3.26058615     0.00015668
O     -2.11179189    -3.37598546    -0.89513857
H      0.95544459     1.89033231    -0.67966468
H     -0.81373092     1.87425512    -0.75949844
H     -0.00046639     2.01960588     0.80419262
H      0.83820521    -3.02131392    -0.37274679
H     -1.14893933    -4.81614542     1.58426137
H     -2.00287327    -3.33753113     2.12611592
      20
Molecule      13069 -1947.29805189   CC#CC1CCC1C
C      0.32711395     1.57408065    -0.40769725
C      0.19959467     0.13925870    -0.19401390
C      0.10276937    -1.04964291    -0.01872558
C     -0.03129571    -2.47445571     0.20594151
C     -0.14235054    -3.01169215     1.66903968
C     -1.18752288    -4.04520108     1.17632038
C     -1.39591339    -3.19817268    -0.11376811
C     -2.62628910    -2.29995844    -0.08001917
H      1.37859664     1.87621954    -0.47195866
H     -0.16126862     1.88394046    -1.33856437
H     -0.13035303     2.14349134     0.40927252
H      0.77570841    -3.00619857    -0.31093747
H      0.77652220    -3.38814806     2.12367075
H     -0.57842766    -2.26249148     2.33346453
H     -0.73782318    -5.01939519     0.96489849
H     -2.06865327    -4.20044535     1.80427713
H     -1.38150402    -3.76444553    -1.04971248
H     -2.68442122    -1.72937869     0.85311158
H     -2.61249333    -1.57941993    -0.90340278
H     -3.53903197    -2.90003410    -0.16324129
      18
Molecule      13070 -1763.39259679   CC#CC1CCC1O
C     -0.13259882     1.44976496    -0.00919305
C     -0.05995565    -0.00536625     0.00107680
C      0.04478553    -1.20768418     0.00879329
C      0.08753907    -2.65851353     0.01206045
C      0.22381573    -3.29509535     1.43672608
C     -1.32019484    -3.42032282     1.50812149
C     -1.36176890    -3.28340978    -0.03787313
O     -2.38773760    -2.57445882    -0.66035369
H      0.85670473     1.89483831     0.14422720
H     -0.51880247     1.82369966    -0.96378258
H     -0.78943942     1.82389871     0.78382881
H      0.78531615    -3.02217550    -0.74784566
H      0.71873404    -4.26780603     1.38094584
H      0.71818031    -2.68619470     2.19392381
H     -1.74987116    -4.32106169     1.95153102
H     -1.76969720    -2.54202689     1.98055170
H     -1.31984735    -4.26592508    -0.51751074
H     -2.24910842    -1.63996250    -0.45467974
      18
Molecule      13071 -1759.83650063   CC#CC1COC1C
C      0.14050448     1.56682356    -0.09415978
C      0.10497983     0.11282106    -0.02662563
C      0.08030703    -1.09089865     0.02571086
C      0.05072532    -2.53624476     0.10432068
C     -0.03301751    -3.18338157     1.51475565
O     -1.25928854    -3.85874940     1.19220426
C     -1.30744680    -3.28336024    -0.13430954
C     -2.55865657    -2.46480150    -0.36816413
H      0.94837825     1.91657246    -0.74641940
H     -0.79971180     1.96962077    -0.48687822
H      0.29998219     2.00762037     0.89619605
H      0.85650531    -2.96286539    -0.49951498
H      0.77646938    -3.88296578     1.75568835
H     -0.15441376    -2.47118145     2.33870006
H     -1.22037878    -4.07120779    -0.89456965
H     -2.63470811    -1.64813338     0.35424715
H     -2.55362948    -2.03625116    -1.37582999
H     -3.44072352    -3.10513168    -0.26886497
      18
Molecule      13072 -1757.37478098   CC#CC1OCC1C
C      0.14976985     1.56526728    -0.14911700
C      0.08608836     0.11668304    -0.02560408
C      0.03878175    -1.08236921     0.08349225
C     -0.00668741    -2.52932265     0.20588410
O      0.00577883    -2.99850373     1.58088326
C     -1.26336446    -3.66484496     1.42622298
C     -1.36920797    -3.25545230    -0.05777882
C     -2.56975980    -2.42291815    -0.47416341
H      1.04006275     1.88082394    -0.70401659
H     -0.72762792     1.95971465    -0.67343155
H      0.18709759     2.04094708     0.83708737
H      0.83184189    -2.96971602    -0.35004554
H     -1.18924695    -4.73996982     1.62968786
H     -2.03289724    -3.23180289     2.07943374
H     -1.23776527    -4.10004278    -0.73879201
H     -2.70470550    -1.56431143     0.19003142
H     -2.45291755    -2.04047517    -1.49310832
H     -3.48325220    -3.02680521    -0.44421519
      16
Molecule      13073 -1568.37583152   CC#CC1OCC1O
C      0.06674257     1.51986426    -0.08053779
C      0.03506871     0.06734970    -0.01142782
C     -0.00029984    -1.13461107     0.04924841
C     -0.01574249    -2.58355909     0.12282502
O      0.10008171    -3.10618027     1.47695628
C     -1.27191651    -3.55152837     1.48190457
C     -1.40210294    -3.27997075    -0.03212478
O     -2.43268785    -2.44853464    -0.48419475
H      0.86305166     1.87243926    -0.74522033
H     -0.88265775     1.91915674    -0.45393729
H      0.24327593     1.95551973     0.90912530
H      0.77371095    -3.00271037    -0.51297038
H     -1.36649115    -4.58768775     1.82573426
H     -1.91888229    -2.89753930     2.08122717
H     -1.32027449    -4.19312633    -0.63391404
H     -3.19253889    -2.99463409    -0.70604256
      20
Molecule      13074 -1939.34311435   CC1CCC1CC#C
C     -0.53579847     1.43243522    -0.08819668
C      0.07966504     0.04019123    -0.07043252
C      1.49432465    -0.17747485    -0.67654486
C      1.79337476    -1.18542448     0.46571373
C      0.59379554    -0.59993603     1.26471695
C      1.01092157     0.40648487     2.35257747
C      1.65507229    -0.24136978     3.48961513
C      2.18272899    -0.80012032     4.41426209
H      0.13039774     2.17924734     0.35641277
H     -0.73938983     1.74915074    -1.11717678
H     -1.48515333     1.46254493     0.45875661
H     -0.61978706    -0.66478059    -0.53408642
H      1.55082605    -0.54241564    -1.70510511
H      2.11041496     0.72470531    -0.60188843
H      1.61562127    -2.21985517     0.16042427
H      2.77256625    -1.13235303     0.94776246
H     -0.07764502    -1.33523529     1.71647868
H      1.69443087     1.15558835     1.93174444
H      0.13032349     0.96135834     2.70079012
H      2.64888232    -1.28229408     5.23714917
      19
Molecule      13075 -1857.89991539   CC1CCC1CC#N
C     -0.08572853     1.57713990    -0.08233462
C      0.00215506     0.05321314    -0.04077754
C      1.17827577    -0.52930238    -0.88263783
C      2.00616900    -0.69238013     0.42073621
C      0.68575774    -0.56639338     1.22479160
C      0.68110182     0.21521676     2.54491854
C      1.46623303    -0.45431973     3.58090389
N      2.09241092    -1.00018575     4.38450818
H      0.88626262     2.05053817     0.09677214
H     -0.42948523     1.90764624    -1.06803650
H     -0.79121597     1.96695904     0.65980513
H     -0.98284486    -0.36806272    -0.26346624
H      0.92723720    -1.49200780    -1.33525281
H      1.59062687     0.12142071    -1.65807474
H      2.58405139    -1.60933120     0.54945295
H      2.67230411     0.15860579     0.59347156
H      0.26972239    -1.56140765     1.41000318
H      1.08935743     1.22157825     2.40170426
H     -0.34402031     0.33988930     2.91462494
      18
Molecule      13076 -1728.81494252   CC1CCN1CC#N
C     -0.11430744     1.59817454    -0.17810681
C      0.00718046     0.08043298    -0.04382824
C      1.16954401    -0.54232676    -0.86729877
C      1.95033856    -0.63870277     0.46559808
N      0.67609472    -0.44024240     1.18038491
C      0.64609900     0.30482167     2.41811655
C      1.27483268    -0.45814354     3.50496128
N      1.78808603    -1.04597051     4.35653120
H      0.85462611     2.09830358    -0.07368252
H     -0.51267865     1.84751278    -1.16707382
H     -0.79883697     2.01925004     0.56607336
H     -0.97831444    -0.37632173    -0.19537444
H      0.92233797    -1.51727271    -1.28909523
H      1.60052628     0.09198465    -1.64315344
H      2.45779648    -1.57948686     0.69795522
H      2.66748152     0.18703581     0.60104121
H      1.15165681     1.28784045     2.37018966
H     -0.39704391     0.49680233     2.69692174
      18
Molecule      13077 -1751.13231678   CC1COC1CC#C
C     -0.22230559     1.55642307    -0.10755765
C     -0.00609011     0.05019839    -0.03481835
C      1.26087986    -0.50468684    -0.72394841
O      1.79494029    -0.98359577     0.52644064
C      0.61621621    -0.57344106     1.24890630
C      0.94420258     0.33351185     2.43990425
C      1.62459550    -0.38214646     3.51183784
C      2.17501858    -0.98989026     4.39014740
H      0.68395387     2.11311485     0.15109472
H     -0.50677716     1.84860954    -1.12399588
H     -1.02356833     1.88298720     0.56372326
H     -0.92104701    -0.46580905    -0.33716952
H      1.09477881    -1.32019779    -1.43903025
H      1.91536931     0.24489045    -1.18805020
H      0.06288545    -1.44819977     1.61601466
H      1.56535842     1.16937429     2.09949152
H      0.00771043     0.76431115     2.81938616
H      2.67046213    -1.52157316     5.16397811
      17
Molecule      13078 -1669.20279798   CC1COC1CC#N
C     -0.24215135     1.55053772    -0.09065682
C     -0.00243506     0.04762872    -0.03396491
C      1.26453924    -0.49006441    -0.73852041
O      1.79553523    -1.00510071     0.50172692
C      0.63396412    -0.58590013     1.23715081
C      0.99513488     0.33093033     2.41330671
C      1.70574285    -0.38709495     3.46902153
N      2.25527109    -0.96170301     4.30717244
H      0.65727726     2.12101795     0.16233699
H     -0.54059066     1.84588779    -1.10184439
H     -1.04329526     1.85862751     0.58945752
H     -0.91181469    -0.47985355    -0.33208981
H      1.10115876    -1.28585072    -1.47454414
H      1.92111712     0.27190291    -1.17763290
H      0.07833287    -1.45089082     1.62210359
H      1.62121590     1.15845822     2.06670091
H      0.08052809     0.76125211     2.83854165
      18
Molecule      13079 -1752.10244642   CC1OCC1CC#C
C     -0.33355730     1.53394179    -0.07628401
C      0.15515877     0.09993784    -0.04966264
O      1.45587452    -0.06109690    -0.66402351
C      1.90468967    -0.90927281     0.41342554
C      0.66216248    -0.56769940     1.26080598
C      0.93141598     0.35606900     2.45776227
C      1.62183058    -0.34013800     3.53767477
C      2.19391907    -0.94044921     4.40792541
H      0.36455354     2.21184282     0.42146508
H     -0.43951843     1.86414690    -1.11437329
H     -1.31360051     1.61791878     0.40595739
H     -0.58171359    -0.54321071    -0.55519678
H      1.97520737    -1.96078629     0.10585815
H      2.87287383    -0.59038270     0.81620788
H      0.07343790    -1.42602101     1.59045118
H      1.53617265     1.21293033     2.13610984
H     -0.01463144     0.76874970     2.83079965
H      2.69893805    -1.45786591     5.18543555
      17
Molecule      13080 -1670.01354022   CC1OCC1CC#N
C     -0.35075753     1.52630938    -0.05845043
C      0.16156275     0.10118710    -0.04438025
O      1.46663106    -0.03561098    -0.65393427
C      1.90880149    -0.91666688     0.39865965
C      0.67423862    -0.57567277     1.25915224
C      0.95563990     0.36137372     2.44263743
C      1.64589918    -0.33306671     3.52843326
N      2.19257015    -0.90196203     4.37275887
H      0.33544261     2.21352144     0.44342943
H     -0.46124104     1.86226931    -1.09397991
H     -1.33285996     1.58981871     0.42255585
H     -0.56326338    -0.55142226    -0.55447285
H      1.95364099    -1.96248606     0.06914947
H      2.88694619    -0.62649045     0.79862808
H      0.08410703    -1.42877349     1.59851060
H      1.57710166     1.20527789     2.12357214
H      0.02260860     0.78192348     2.83462870
      18
Molecule      13081 -1732.99164554   CN1CCC1CC#N
C     -0.02716458     1.51679843     0.03044258
N     -0.01193889     0.07099904     0.12355993
C     -1.26667805    -0.63102413     0.45561231
C     -0.44478405    -1.63721765     1.29637700
C      0.67922430    -0.57321603     1.25321588
C      2.10834018    -1.05735240     0.96776439
C      3.06393299     0.04094294     0.83873499
N      3.80226846     0.92538414     0.74473428
H      0.98911216     1.89248754    -0.11657590
H     -0.62887091     1.82138925    -0.83217854
H     -0.44929501     2.00072961     0.93122121
H     -1.94536363    -0.02909564     1.08202382
H     -1.82605118    -1.00899128    -0.40621010
H     -0.83257525    -1.90847006     2.27810222
H     -0.18641450    -2.54277867     0.74239287
H      0.68062013     0.04865495     2.16407033
H      2.44249963    -1.71739276     1.77723245
H      2.10921330    -1.63881279     0.03994342
      18
Molecule      13082 -1753.94669675   OC1CCC1CC#C
O      0.24378031     1.18425357    -0.56532486
C      0.07732859    -0.06714899     0.06135458
C     -0.11627151    -0.13175724     1.60086705
C     -1.26308915    -1.15374765     1.36018711
C     -1.33062319    -0.69356509    -0.12532666
C     -2.42964921     0.34575894    -0.41087588
C     -3.76266869    -0.24474347    -0.38464824
C     -4.85022571    -0.75681783    -0.35512107
H      1.11743778     1.52229054    -0.34535968
H      0.85347048    -0.77572602    -0.26285963
H      0.73486693    -0.44682062     2.20948397
H     -0.48991767     0.82300803     1.98126016
H     -0.92636752    -2.18864264     1.45734214
H     -2.17633726    -1.03098308     1.94586244
H     -1.39617834    -1.48963886    -0.87097893
H     -2.37443487     1.16260889     0.31854843
H     -2.24206525     0.80789919    -1.38656642
H     -5.81724227    -1.19417616    -0.33583868
      17
Molecule      13083 -1672.80909490   OC1CCC1CC#N
O      0.23377930     1.16505893    -0.58041370
C      0.07066253    -0.08099061     0.05486370
C     -0.10477527    -0.13718657     1.59721268
C     -1.27037632    -1.14236855     1.37665629
C     -1.34621302    -0.69305932    -0.11209101
C     -2.42068252     0.37098743    -0.39559072
C     -3.76745904    -0.19443070    -0.35331426
N     -4.82533139    -0.65835007    -0.31284807
H      1.11880575     1.49354652    -0.39396501
H      0.83314224    -0.79909993    -0.27852187
H      0.74873398    -0.46496626     2.19485977
H     -0.45663126     0.82462736     1.98048513
H     -0.95071031    -2.18212431     1.47347948
H     -2.17307955    -1.00289355     1.97501798
H     -1.43249531    -1.49105963    -0.85299544
H     -2.36059957     1.18889171     0.32996378
H     -2.25055066     0.82153505    -1.37842390
      16
Molecule      13084 -1548.20893221   OC1CNC1CC#N
O      0.10205895     1.47095989     0.00305869
C      0.07972363     0.06403837     0.01247945
C      0.21142310    -0.58761687     1.41302742
N     -1.26813183    -0.66739157     1.46430972
C     -1.34292867    -0.58114802    -0.00865266
C     -2.50487597     0.24368640    -0.56967475
C     -3.79317778    -0.38217462    -0.28423611
N     -4.79689386    -0.90384719    -0.04713379
H     -0.35021980     1.77931234     0.79685518
H      0.77103950    -0.26190566    -0.76525181
H      0.72622241    -1.55765423     1.37249331
H      0.66997326     0.02652723     2.19592137
H     -1.66863234    -1.49664772     1.88857870
H     -1.31337925    -1.55892848    -0.51189083
H     -2.48924593     1.24832256    -0.13818683
H     -2.39285030     0.35441744    -1.65431697
      16
Molecule      13085 -1564.46268247   OC1COC1CC#C
O      0.06367942     1.40748877    -0.19493971
C      0.07333689     0.01784673     0.02458115
C     -0.01898076    -0.48488744     1.48323390
O     -1.26541515    -1.15670154     1.21079212
C     -1.31900834    -0.63782852    -0.13634109
C     -2.49358583     0.31927073    -0.36528610
C     -3.77658074    -0.37049617    -0.34062491
C     -4.82477800    -0.95793005    -0.32781590
H      0.96082762     1.74192532    -0.10369799
H      0.85504481    -0.47546734    -0.56543743
H      0.75921116    -1.18087190     1.81842331
H     -0.13135188     0.32447994     2.21623650
H     -1.36251835    -1.45496017    -0.86602999
H     -2.46620911     1.10851252     0.39276984
H     -2.34887439     0.81570318    -1.33305960
H     -5.75519362    -1.46864971    -0.30905234
      15
Molecule      13086 -1482.78856002   OC1COC1CC#N
O      0.04530852     1.39666123    -0.21921535
C      0.07171436     0.01174533     0.02022376
C     -0.00104038    -0.47068701     1.48803486
O     -1.25250009    -1.14757876     1.23792606
C     -1.31896781    -0.65287464    -0.11223095
C     -2.48956579     0.31264270    -0.33520011
C     -3.77823326    -0.37028834    -0.26309639
N     -4.79483141    -0.91732227    -0.21816993
H      0.94179382     1.74112429    -0.16666924
H      0.84695918    -0.48610042    -0.57340720
H      0.77939511    -1.16366385     1.82157896
H     -0.10676215     0.34675380     2.21203367
H     -1.37589857    -1.47733734    -0.83224835
H     -2.45621575     1.11391889     0.40767639
H     -2.38659993     0.78351028    -1.31906579
      20
Molecule      13087 -1914.24399061   CC1CCC1CC=O
C     -0.57911682     1.38794448    -0.06455013
C      0.08054877     0.01749333    -0.06599372
C      1.47208408    -0.16262966    -0.73389487
C      1.85591906    -1.15092891     0.39950579
C      0.67721699    -0.58985041     1.25072290
C      1.11882956     0.43570074     2.30820969
C      1.76912373    -0.26458760     3.47777821
O      2.92828501    -0.16316203     3.78920311
H      0.08553683     2.15978111     0.33741615
H     -0.84790163     1.68585244    -1.08410500
H     -1.49871461     1.39318493     0.53197410
H     -0.61665958    -0.71572647    -0.48785612
H      1.49354309    -0.53419950    -1.76118621
H      2.06228126     0.75827085    -0.69101750
H      1.69235584    -2.19300194     0.11250954
H      2.85683506    -1.06250243     0.82902552
H      0.04314407    -1.34264771     1.73222490
H      1.82924120     1.16044820     1.89974369
H      0.23944364     0.97884538     2.68131239
H      1.08171285    -0.93372496     4.04867428
      19
Molecule      13088 -1812.15635763   CC1CCC1NC=O
C     -0.18703276     1.47696830     0.10519668
C      0.02664735    -0.03343693     0.07564765
C      1.08854174    -0.50743155    -0.96218252
C      2.14073583    -0.58924193     0.17767296
C      0.97092114    -0.59137796     1.19454766
N      1.12563978     0.12919241     2.43441001
C      0.81249343    -0.38770188     3.65529454
O      0.37385915    -1.49967030     3.85750360
H      0.76234136     2.02652946     0.11764987
H     -0.73647586     1.80422109    -0.78336311
H     -0.76233804     1.78062671     0.98603397
H     -0.94333267    -0.53581691     0.01913228
H      0.85297767    -1.49069054    -1.37660419
H      1.30306756     0.17550669    -1.78773852
H      2.82138426    -1.44320239     0.19598220
H      2.73680790     0.32640644     0.24840080
H      0.68174413    -1.60587145     1.47126493
H      1.47727948     1.07336603     2.40361195
H      1.01201292     0.33885456     4.46868583
      18
Molecule      13089 -1743.41018526   CC1CCC1OC=O
C     -0.12680726     1.49442624     0.14787430
C      0.06391337    -0.01795942     0.07634072
C      1.20881704    -0.47581976    -0.88111203
C      2.15170585    -0.61582005     0.34779447
C      0.89779711    -0.62281311     1.24263996
O      0.98348916     0.14691763     2.43852514
C      0.59906484    -0.41196460     3.60084204
O      0.62557700     0.17205130     4.64191695
H      0.82367244     2.01721411     0.29287602
H     -0.57513310     1.86034942    -0.78136297
H     -0.78304338     1.77294223     0.97738761
H     -0.90313230    -0.50435954    -0.08293462
H      0.99881444    -1.43607937    -1.35820913
H      1.50799283     0.23833474    -1.65120053
H      2.81376141    -1.48252106     0.40066826
H      2.73957685     0.28874445     0.51974333
H      0.57135149    -1.64067850     1.48702747
H      0.26417898    -1.46159331     3.48066078
      19
Molecule      13090 -1787.54229870   CC1CCN1CC=O
C     -0.16573842     1.57584904    -0.18805938
C     -0.00386397     0.06764772    -0.00336833
C      1.07912494    -0.57445585    -0.91549740
C      1.98831548    -0.60705064     0.33584547
N      0.79336616    -0.38340568     1.16883451
C      0.88758701     0.38237962     2.38569583
C      1.40402849    -0.48235498     3.52757522
O      2.12484498    -0.09439612     4.40880990
H      0.80128444     2.09002195    -0.19802084
H     -0.66487516     1.77990186    -1.14139005
H     -0.77778303     2.01796642     0.60505119
H     -0.99168160    -0.40896397    -0.03842587
H      0.80621507    -1.56829720    -1.27333952
H      1.42134924     0.03215475    -1.75538772
H      2.53036994    -1.53496920     0.54802421
H      2.70718554     0.22791516     0.36545258
H      1.51117470     1.29082149     2.32568471
H     -0.12453367     0.69812009     2.68067134
H      1.03884616    -1.53337870     3.47815051
      18
Molecule      13091 -1726.48876492   CC1COC1CC=O
C     -0.20581894     1.57617239    -0.14364092
C     -0.04326029     0.06829416    -0.01519886
C      1.15898165    -0.58150032    -0.73790200
O      1.69004159    -1.10057258     0.49919907
C      0.60273791    -0.53516378     1.26701858
C      1.10705334     0.39740518     2.36949956
C      1.94577014    -0.35508350     3.38252786
O      1.73057694    -0.36948281     4.56796914
H      0.73104210     2.10794026     0.04982733
H     -0.52681355     1.83685077    -1.15776278
H     -0.96156151     1.95951521     0.54968817
H     -0.99040260    -0.42327490    -0.25167879
H      0.91949287    -1.38186119    -1.44804964
H      1.85370096     0.12094714    -1.21715527
H     -0.00338999    -1.33245205     1.71898885
H      1.74037258     1.17320289     1.92063820
H      0.27293052     0.87623773     2.89136579
H      2.79925729    -0.91436544     2.94292331
      18
Molecule      13092 -1726.13108452   CC1OCC1CC=O
C     -0.29579557     1.55753838    -0.05949156
C      0.08265444     0.09250466    -0.01032151
O      1.28217587    -0.20070214    -0.76678000
C      1.81135235    -1.00946174     0.29940888
C      0.69882699    -0.54703232     1.26946906
C      1.13443126     0.40529373     2.38925076
C      1.86615782    -0.33045301     3.49010760
O      1.55817120    -0.30981576     4.65372836
H      0.50812619     2.19820715     0.31204634
H     -0.50415001     1.84472292    -1.09487723
H     -1.19874880     1.74416331     0.53154353
H     -0.75606864    -0.51353042    -0.38494089
H      1.78970276    -2.08004963     0.05627232
H      2.83999875    -0.72601443     0.55427944
H      0.09399380    -1.35548895     1.68801831
H      1.81992666     1.16101654     1.98077253
H      0.28010603     0.92348686     2.83427813
H      2.74397420    -0.92581078     3.14505728
      17
Molecule      13093 -1623.88720168   CC1OCC1NC=O
C     -0.34687217     1.41060685     0.15095421
C      0.08293506    -0.03994508     0.05928503
O      1.14501119    -0.24759111    -0.90603760
C      2.05295246    -0.73266871     0.09844217
C      0.97268489    -0.63286484     1.19567966
N      1.27230924     0.17134859     2.35067208
C      0.93892415    -0.19471017     3.62240004
O      0.36096681    -1.21428442     3.92799829
H      0.49681168     2.06904765     0.38145131
H     -0.76785929     1.73138600    -0.80646724
H     -1.11155977     1.53872629     0.92402053
H     -0.78079556    -0.67302068    -0.18140847
H      2.42364855    -1.74024293    -0.12261630
H      2.91388945    -0.06374257     0.24046247
H      0.61335861    -1.58946743     1.57155498
H      1.74687829     1.05154413     2.22427052
H      1.26782608     0.56061636     4.36309376
      17
Molecule      13094 -1604.03029204   CC1OCC1OC=N
C     -0.19785291     1.44260155     0.30836118
C      0.12603145    -0.02505605     0.12075830
O      1.15814836    -0.25444965    -0.87280798
C      2.05381169    -0.82789169     0.09849245
C      0.99817505    -0.71659338     1.20700841
O      1.41075006     0.08735476     2.29458144
C      0.87793055    -0.16585616     3.50905041
N      1.12845221     0.59964379     4.47849745
H      0.68302983     2.00263355     0.62911073
H     -0.55913800     1.85935264    -0.63642253
H     -0.98148967     1.57123729     1.06261484
H     -0.77880639    -0.59251275    -0.13540762
H      2.36964451    -1.84198505    -0.17165090
H      2.93692472    -0.20379125     0.27893858
H      0.59941964    -1.66961307     1.56874718
H      0.25614492    -1.07211003     3.53072122
H      0.67353185     0.25487424     5.32110528
      16
Molecule      13095 -1554.19035246   CC1OCC1OC=O
C     -0.21426438     1.47214986     0.17726735
C      0.12515954     0.00084506     0.05612974
O      1.23936654    -0.25221022    -0.83769113
C      2.03691858    -0.82597660     0.21480754
C      0.89232160    -0.66921592     1.22684070
O      1.20222309     0.17868799     2.32278246
C      0.80825914    -0.19199078     3.55992117
O      1.01130729     0.47496199     4.52696180
H      0.63765959     2.04616935     0.54790100
H     -0.50057271     1.85902363    -0.80505516
H     -1.05565657     1.61884333     0.86262092
H     -0.75502131    -0.57310327    -0.26312238
H      2.34662838    -1.85359560    -0.00777493
H      2.91865179    -0.22028957     0.45478285
H      0.45218087    -1.60335004     1.58853652
H      0.29009231    -1.17091405     3.56709417
      18
Molecule      13096 -1729.17199541   OC1CCC1CC=O
O      0.44431421     0.99062943    -0.67604701
C      0.08858923    -0.17300920     0.02306929
C     -0.01234369    -0.16329267     1.56902994
C     -1.23483774    -1.11675131     1.45186000
C     -1.37905308    -0.71651904    -0.04701889
C     -2.42464350     0.37639882    -0.31218973
C     -3.81673499    -0.20863104    -0.32690750
O     -4.68651612     0.05554468     0.46300831
H     -0.02989647     1.73419876    -0.28949934
H      0.78521414    -0.94405480    -0.31916121
H      0.85759339    -0.49881879     2.13742344
H     -0.30482352     0.82505868     1.94064745
H     -0.95619081    -2.16617865     1.57260855
H     -2.09119450    -0.90843679     2.09669522
H     -1.53154926    -1.54072070    -0.75175370
H     -2.39506797     1.16620354     0.44588759
H     -2.22242523     0.82371150    -1.29535816
H     -3.98894211    -0.95245977    -1.14040753
      17
Molecule      13097 -1626.98333340   OC1CCC1NC=O
O     -0.16132614     1.41112311    -0.02658507
C     -0.02803683    -0.00230616     0.01858044
C      0.29019436    -0.53714707     1.44081243
C     -1.23735660    -0.63740064     1.70935935
C     -1.45329985    -0.60004888     0.16790481
N     -2.53207874     0.16391546    -0.39328808
C     -3.54784947    -0.38683898    -1.10975092
O     -3.71077156    -1.57435959    -1.29890776
H      0.70724953     1.80289011     0.10537408
H      0.58649720    -0.36415403    -0.81541224
H      0.77562219    -1.51631149     1.40598339
H      0.87472122     0.12632704     2.08287759
H     -1.61049951    -1.51267480     2.24392531
H     -1.62453325     0.26645074     2.18494491
H     -1.51253950    -1.60717007    -0.24655808
H     -2.44295520     1.16796773    -0.35647906
H     -4.23508834     0.38696440    -1.50626925
      17
Molecule      13098 -1607.74326557   OC1CCC1OC=N
O     -0.13239432     0.88408838    -0.93340122
C     -0.12538701    -0.20346122    -0.05688641
C     -0.00878866     0.01195866     1.47908207
C     -1.05705786    -1.12195843     1.66824505
C     -1.47038657    -0.95980435     0.19117424
O     -2.56573398    -0.04732021     0.11185976
C     -3.15302555     0.09226531    -1.09668134
N     -3.96161920     1.04073300    -1.29353650
H     -0.82942324     1.48630216    -0.64607581
H      0.64113253    -0.89453536    -0.42053812
H      0.97600593    -0.11118100     1.93336255
H     -0.41505418     0.98474689     1.76976834
H     -0.60068724    -2.09742841     1.85125752
H     -1.85443936    -0.95597598     2.39348837
H     -1.68434690    -1.85636578    -0.40091830
H     -2.86571850    -0.68651831    -1.81526822
H     -4.34347572     0.98128299    -2.23518878
      16
Molecule      13099 -1557.56949095   OC1CCC1OC=O
O      0.02256677     0.91129774    -0.86940742
C     -0.06029428    -0.19772135    -0.02595972
C      0.01457736    -0.03604338     1.51933022
C     -1.10089191    -1.11476332     1.63756473
C     -1.45069877    -0.88622260     0.15275818
O     -2.48756479     0.09991306     0.05513999
C     -3.15464136     0.19147954    -1.11528671
O     -3.95267336     1.05243534    -1.33148404
H     -0.63789237     1.55094169    -0.57764300
H      0.67696045    -0.92139873    -0.38596468
H      0.97449591    -0.22835449     2.00156093
H     -0.34688962     0.94879870     1.82838966
H     -0.70555681    -2.11943090     1.80391270
H     -1.91172167    -0.92703935     2.34224909
H     -1.69589103    -1.74783620    -0.47578013
H     -2.89232088    -0.61616405    -1.82398610
      16
Molecule      13100 -1539.60138482   OC1COC1CC=O
O      0.04661288     1.45235668    -0.08030775
C      0.07040195     0.04872276    -0.00727415
C      0.06501344    -0.58711043     1.40314645
O     -1.23106064    -1.17836336     1.17629955
C     -1.33465054    -0.58879620    -0.14281625
C     -2.52045771     0.36538262    -0.27094935
C     -3.83285407    -0.34176412    -0.00743740
O     -4.77061294    -0.34045298    -0.76450948
H      0.94960972     1.78035045    -0.03360624
H      0.81390168    -0.37713329    -0.69099439
H      0.83198075    -1.34501124     1.60234439
H      0.05120829     0.14858001     2.21675042
H     -1.39496764    -1.37242304    -0.90896661
H     -2.40326683     1.16783032     0.46704021
H     -2.54933315     0.81369487    -1.26779116
H     -3.87736412    -0.87756000     0.96485997
      16
Molecule      13101 -1569.54739170   CN=CN1CCC1=O
C     -0.10438049     1.48201825     0.06374035
N      0.04645598     0.04437469     0.10813229
C     -0.99678659    -0.65399823    -0.02984820
N     -0.99852475    -2.03923349    -0.00802342
C     -2.12408402    -2.97691190    -0.15224048
C     -1.10829265    -4.13864085     0.01321684
C     -0.02864015    -3.04435624     0.14878206
O      1.15298792    -3.01316693     0.31769681
H      0.51558183     1.89042624    -0.74269867
H     -1.14360238     1.81802039    -0.09019839
H      0.26659882     1.91809649     0.99848426
H     -2.00671479    -0.24083125    -0.18072459
H     -2.87014595    -2.89214396     0.64342303
H     -2.61777310    -2.92298292    -1.12700734
H     -1.23422979    -4.75256712     0.90648901
H     -0.98167188    -4.78325861    -0.85808025
      18
Molecule      13102 -1675.40384655   CCN=C1NCC1O
C     -0.02219936     1.34801647     0.48602927
C     -0.16322795     0.38533296    -0.69081330
N     -1.56004846     0.01211481    -0.88397947
C     -1.82477195    -1.05341465    -1.50569981
N     -1.12601219    -2.08197598    -2.12691712
C     -2.28499806    -3.00067269    -2.11212970
C     -3.15750946    -1.77199555    -1.69923577
O     -3.92714289    -1.91438178    -0.53585670
H      1.02004966     1.65496032     0.61952008
H     -0.63086814     2.24154404     0.32022981
H     -0.36464040     0.87715391     1.41265813
H      0.21390238     0.86699297    -1.60496072
H      0.47659127    -0.49841585    -0.52180510
H     -0.15954311    -2.33204365    -1.97243468
H     -2.49699294    -3.46928105    -3.07658872
H     -2.25860334    -3.75186435    -1.31686574
H     -3.75763642    -1.38217115    -2.53133856
H     -3.68787704    -1.17265091     0.03418445
      19
Molecule      13103 -1800.91076043   CCN=C1OCC1C
C     -0.61353219     0.06389532     0.80166221
C      0.37516210     0.52762398    -0.26844336
N      0.64923858    -0.55719658    -1.20804399
C      1.83030304    -0.83097591    -1.50980398
O      3.02691222    -0.25579954    -1.09928266
C      3.79811906    -1.22990586    -1.86411193
C      2.49392731    -1.87567474    -2.38852962
C      2.21201923    -3.33542142    -2.05595805
H     -1.53074373    -0.31195217     0.33923058
H     -0.18468843    -0.74371547     1.40324979
H     -0.87239939     0.88941703     1.47242044
H     -0.07053338     1.35476359    -0.83642062
H      1.28926873     0.91528068     0.20029696
H      4.43642538    -0.73454156    -2.59994039
H      4.40100810    -1.85767469    -1.20106991
H      2.32432673    -1.68163808    -3.45175373
H      2.40406487    -3.54281531    -0.99840835
H      1.16412198    -3.57273013    -2.25876308
H      2.83768960    -4.00384241    -2.65593923
      18
Molecule      13104 -1677.73002416   CCN=C1OCC1N
C     -0.60512785     0.12004115     0.78034325
C      0.39150804     0.51731522    -0.30842612
N      0.68016824    -0.62509710    -1.17307531
C      1.86151559    -0.87567267    -1.49441212
O      3.04838556    -0.23050247    -1.16690666
C      3.84324031    -1.28766578    -1.78318353
C      2.55649655    -1.98018771    -2.29088272
N      2.37486356    -3.37688078    -1.96210197
H     -1.51804523    -0.28629294     0.33547768
H     -0.18004325    -0.64671802     1.43576886
H     -0.87090550     0.98566998     1.39539949
H     -0.05052479     1.30496389    -0.93270429
H      1.30116254     0.93757505     0.14075764
H      4.52909774    -0.88533732    -2.53188546
H      4.39340175    -1.85901227    -1.02961224
H      2.41446941    -1.85130510    -3.36763839
H      2.29624776    -3.49139303    -0.95497212
H      1.49729126    -3.70796301    -2.35090636
      17
Molecule      13105 -1611.74363843   CCN=C1OCC1O
C     -0.46141347     0.20249396    -0.87298516
C      0.15458960     0.50404262     0.49303151
N      0.63439433    -0.72856820     1.11574801
C      0.35605061    -0.97220338     2.30896020
O     -0.36333881    -0.26052362     3.25364025
C     -0.30647452    -1.38421161     4.19226467
C      0.59479434    -2.16612826     3.21570150
O      0.07112777    -3.39449376     2.78074549
H     -1.34260360    -0.43825727    -0.76927765
H     -0.76883858     1.12825990    -1.36931494
H      0.25867417    -0.31469390    -1.51359219
H      1.01938936     1.16713175     0.36212632
H     -0.56560151     1.03526250     1.12895719
H      0.13127977    -1.07810516     5.14417079
H     -1.29174592    -1.83376964     4.33179015
H      1.63583484    -2.25910024     3.55359045
H      0.31163553    -3.48991063     1.85180085
      20
Molecule      13106 -1924.34438302   CCCC1CCC1=O
C     -0.02498075     1.51414290    -0.29181506
C     -0.05341276     0.00506315    -0.03738460
C      0.81440139    -0.41337129     1.15700760
C      0.76619735    -1.91355629     1.43744495
C      1.51813343    -2.50823418     2.67312789
C      0.25506774    -3.33250163     3.06597483
C     -0.52734742    -2.49967251     2.03741207
O     -1.69248735    -2.28789723     1.85409401
H      0.99365187     1.86552210    -0.49253647
H     -0.64575943     1.78436573    -1.15159857
H     -0.40031852     2.06836495     0.57566863
H     -1.08165457    -0.32770155     0.13986182
H      0.29202933    -0.52572091    -0.93481586
H      1.85747840    -0.11577172     0.98276706
H      0.48741163     0.12983388     2.05427882
H      1.02032109    -2.47465671     0.52759094
H      2.42115476    -3.08036959     2.45714867
H      1.75598652    -1.73937849     3.41267079
H      0.31210491    -4.38535189     2.77037801
H     -0.10099547    -3.28213379     4.09781770
      19
Molecule      13107 -1818.24194446   CCCC1CNC1=O
C     -0.01428994     1.56194881     0.08619064
C      0.05954633     0.03436740     0.02727356
C      0.60798980    -0.48323596    -1.30932344
C      0.72504242    -2.00462021    -1.34618684
C      1.45960714    -2.65930206    -2.55779379
N      2.42305505    -3.20175226    -1.59648415
C      1.86222988    -2.62100641    -0.48548167
O      2.17790172    -2.60228627     0.67558827
H      0.97772779     2.01115766    -0.03543759
H     -0.65704650     1.96135572    -0.70678213
H     -0.41721716     1.90335994     1.04459111
H      0.68905715    -0.34617735     0.83873658
H     -0.94046448    -0.38878502     0.19138942
H     -0.03956718    -0.14940770    -2.13151417
H      1.59593713    -0.04010894    -1.49637638
H     -0.24048356    -2.47468449    -1.13426151
H      0.89256843    -3.41910389    -3.10471783
H      1.88989735    -1.94230955    -3.26551994
H      3.27753411    -3.72499654    -1.71693980
      19
Molecule      13108 -1803.25011573   CCCC1COC1=N
C     -0.08402666     1.54839567    -0.07955757
C     -0.03888857     0.02037526    -0.00177374
C      0.79614403    -0.48773721     1.18012841
C      0.81298315    -2.01213638     1.28618865
C      1.45368475    -2.65595625     2.53713901
O      0.17105705    -3.26110663     2.89378452
C     -0.44752291    -2.68492541     1.80348288
N     -1.64580355    -2.72377613     1.43402321
H      0.92073592     1.97347130    -0.18515795
H     -0.67877695     1.88424151    -0.93443160
H     -0.53082265     1.97743879     0.82427615
H     -1.05326238    -0.38428817     0.08148967
H      0.37725128    -0.38385296    -0.93423278
H      1.83030091    -0.12913294     1.08691862
H      0.40535428    -0.06583630     2.11573563
H      1.16044233    -2.45770906     0.34890205
H      2.21369801    -3.42190693     2.36611067
H      1.78219742    -1.95879044     3.31299630
H     -2.21517001    -3.28147088     2.07305855
      18
Molecule      13109 -1754.38532587   CCCC1COC1=O
C     -0.06109149     1.54565286     0.11386510
C      0.03043535     0.02000295     0.03296735
C      0.61995211    -0.46780148    -1.29696789
C      0.74464975    -1.98962307    -1.36609121
C      1.53573870    -2.62635228    -2.52617955
O      2.49757182    -3.19145764    -1.57690054
C      1.84575230    -2.62679043    -0.50853163
O      2.15465835    -2.67712976     0.63904148
H      0.92857450     2.00690483     0.02400695
H     -0.68905473     1.95032902    -0.68791477
H     -0.49098257     1.86608664     1.06749973
H      0.64234556    -0.36482279     0.85615602
H     -0.96847092    -0.41676004     0.16381052
H     -0.00747311    -0.12583100    -2.13059182
H      1.60924595    -0.01607667    -1.44958458
H     -0.22468983    -2.46625176    -1.18931810
H      1.03722884    -3.41767229    -3.08919412
H      2.03177434    -1.92613796    -3.20259271
      19
Molecule      13110 -1798.00852914   CCCC1NCC1=O
C      0.01870840     1.53838025     0.20841002
C     -0.07234985     0.03043563    -0.03885727
C      0.86912234    -0.45073004    -1.14816523
C      0.75609780    -1.94704615    -1.41574929
N     -0.51071160    -2.39891717    -2.06916905
C      0.20840838    -3.15831344    -3.12750571
C      1.51459282    -2.52082032    -2.62649471
O      2.63863286    -2.45735799    -3.02411796
H      1.03269558     1.83152160     0.50230368
H     -0.23914643     2.10244442    -0.69461824
H     -0.66350097     1.85375787     1.00397904
H      0.15599085    -0.50991545     0.89004836
H     -1.10070916    -0.23866040    -0.30940223
H      0.64908192     0.08853443    -2.07765476
H      1.91169333    -0.22694812    -0.88759549
H      1.00996258    -2.51356058    -0.50494385
H     -1.09153967    -2.98055244    -1.47761891
H      0.21370119    -4.25168575    -3.01591512
H     -0.09227293    -2.91380225    -4.15219194
      18
Molecule      13111 -1733.80364280   CCCC1OCC1=O
C     -0.01879560     1.55034156     0.12784972
C     -0.09816846     0.03511367    -0.07336520
C      0.89804354    -0.47786729    -1.12024211
C      0.79255862    -1.97924810    -1.34196390
O     -0.47076070    -2.40090272    -1.92573986
C      0.14191970    -3.00074807    -3.08377790
C      1.51838030    -2.57174822    -2.55974869
O      2.64780166    -2.64105098    -2.93556853
H      0.97912960     1.85565152     0.46178854
H     -0.23333836     2.08522496    -0.80390782
H     -0.73957080     1.88836679     0.87857018
H      0.08730343    -0.47568552     0.88069199
H     -1.10999007    -0.24918546    -0.38349054
H      0.73410575     0.03756521    -2.07513237
H      1.92818077    -0.25588165    -0.81222363
H      0.99556304    -2.52714194    -0.40942245
H     -0.01480240    -4.08576354    -3.14154877
H     -0.17315106    -2.53863480    -4.02794901
      19
Molecule      13112 -1818.03235629   CCCN1CCC1=O
C      0.02691536     1.56541673     0.04702960
C      0.09461664     0.03695455     0.09231199
C      0.56564799    -0.56160056    -1.23985760
N      0.64744650    -2.00281931    -1.23248064
C      1.55169291    -2.94416326    -0.56372070
C      0.79034906    -4.08867763    -1.29148429
C     -0.06152773    -2.96003104    -1.91939140
O     -0.97606410    -2.88005544    -2.69806002
H      1.00763236     2.00057189    -0.17523083
H     -0.67001242     1.90829776    -0.72542644
H     -0.30902834     1.97488136     1.00401213
H      0.77508692    -0.27965950     0.89285071
H     -0.88956644    -0.37942058     0.33617745
H     -0.13479334    -0.30205549    -2.04111165
H      1.54390460    -0.13888466    -1.51208137
H      2.60338897    -2.82593215    -0.84946762
H      1.47267211    -2.94782816     0.52858058
H      1.37706137    -4.66249257    -2.01082035
H      0.23279662    -4.77008937    -0.64658976
      18
Molecule      13113 -1675.49358041   CCNC1COC1=N
C     -0.11940363     1.48470420     0.03130783
C     -0.14838921    -0.03606173     0.13795189
N      0.88965368    -0.50869537     1.06060573
C      0.91520045    -1.94992582     1.20743708
C      1.85878228    -2.48279436     2.30658837
O      0.71479239    -3.01166396     3.04746507
C     -0.16987401    -2.52031019     2.11254464
N     -1.42216194    -2.55558888     2.07334051
H      0.83880958     1.83753132    -0.36886120
H     -0.90788016     1.83931784    -0.63884082
H     -0.26381368     1.94298098     1.01370256
H     -1.11276028    -0.37231737     0.53067236
H     -0.04448907    -0.48570814    -0.86737081
H      1.79815774    -0.19894803     0.72461446
H      0.99036525    -2.50419374     0.25603698
H      2.54606127    -3.28345020     2.02455078
H      2.36913701    -1.70542061     2.87969040
H     -1.80892163    -3.02005273     2.89720646
      17
Molecule      13114 -1626.27864026   CCNC1COC1=O
C      0.03086928     1.49096624     0.08603700
C      0.18620520    -0.02523674     0.05282854
N      0.46860537    -0.48588051    -1.31178150
C      0.61950645    -1.92216637    -1.41087914
C      1.13431706    -2.45748704    -2.75932966
O      2.35300922    -2.95230238    -2.11418952
C      1.97255740    -2.45003495    -0.89740883
O      2.58013638    -2.47234568     0.12395451
H      0.93437875     1.97970703    -0.28877014
H     -0.81301030     1.81694498    -0.53363082
H     -0.15560767     1.83648688     1.10681495
H      1.02497370    -0.33428247     0.68435386
H     -0.71705072    -0.50568835     0.47283223
H     -0.28543624    -0.18954646    -1.92595078
H     -0.22198374    -2.50600604    -0.99814479
H      0.57566180    -3.27837095    -3.21212158
H      1.37365344    -1.68424889    -3.49161043
      18
Molecule      13115 -1732.73060161   CCOC1CCC1=O
C      0.00125181     1.51592291    -0.05132291
C      0.28821651     0.02776752     0.03449000
O      0.42436769    -0.47547297    -1.29272689
C      0.67136330    -1.84412654    -1.35108311
C      0.81156162    -2.44895189    -2.77523525
C      2.05076720    -3.27511929    -2.31551284
C      2.10730910    -2.36559768    -1.07392699
O      2.96817354    -2.05207795    -0.30340762
H      0.82413170     2.03651834    -0.54903705
H     -0.91545724     1.69985372    -0.61890508
H     -0.11912202     1.93676251     0.95126608
H      1.20720351    -0.16483790     0.60256648
H     -0.53549716    -0.49995394     0.54406267
H     -0.05246848    -2.41684062    -0.74292870
H     -0.04670023    -3.00504032    -3.15174993
H      1.08291888    -1.66670040    -3.48684770
H      1.81311600    -4.31048924    -2.05121904
H      2.93832328    -3.27205441    -2.95129421
      17
Molecule      13116 -1626.10105508   CCOC1CNC1=O
C     -0.01968903     1.48596544     0.05803341
C     -0.15154367    -0.01999046     0.19413504
O      0.93719454    -0.49024527     0.98823444
C      0.92122251    -1.87031909     1.18109504
C      2.02891247    -2.37357159     2.14653417
N      0.95688395    -2.93041628     2.97954372
C     -0.08637061    -2.42258775     2.24541521
O     -1.27811517    -2.40671926     2.40614494
H      0.93156146     1.74959553    -0.41320758
H     -0.83393464     1.88214832    -0.55581523
H     -0.06162236     1.96542864     1.04003253
H     -1.10314424    -0.29467976     0.66662883
H     -0.11957605    -0.50619690    -0.79507013
H      0.87283615    -2.41893840     0.22824724
H      2.72265003    -3.11630922     1.74284436
H      2.57854498    -1.54887892     2.60888064
H      0.97693108    -3.36862332     3.88859074
      17
Molecule      13117 -1611.17448734   CCOC1COC1=N
C     -0.06295609     1.45785214     0.03043320
C     -0.16191274    -0.05068463     0.16480574
O      0.89028699    -0.48795613     1.02534836
C      0.91478249    -1.86732390     1.21724734
C      1.97221379    -2.33272484     2.23449685
O      0.92380134    -2.93113569     3.06231720
C     -0.06884004    -2.46487938     2.22588405
N     -1.31747420    -2.51761859     2.32089444
H      0.90697561     1.74686480    -0.38442142
H     -0.84977601     1.82941991    -0.63256660
H     -0.17695248     1.93851603     1.00607201
H     -1.13164578    -0.35048955     0.58182588
H     -0.05661868    -0.53960639    -0.81773954
H      0.92845734    -2.41312833     0.26200498
H      2.69131980    -3.08436648     1.90383383
H      2.46667929    -1.51027253     2.75512702
H     -1.61057978    -2.98035188     3.18379352
      16
Molecule      13118 -1561.42428162   CCOC1COC1=O
C     -0.00730885     1.47145328    -0.02214342
C     -0.05008212    -0.03558612    -0.19298176
O     -1.32316191    -0.49746352     0.26296022
C     -1.47666697    -1.87703741     0.17664631
C     -2.87492863    -2.38879764     0.55389013
O     -3.03316334    -2.97763798    -0.77878019
C     -1.83302015    -2.46955179    -1.21033339
O     -1.36640082    -2.51931509    -2.30219235
H      0.95932697     1.86015561    -0.35521966
H     -0.79436398     1.94750819    -0.61332574
H     -0.15009248     1.74545163     1.02694041
H      0.09408061    -0.31971048    -1.24352814
H      0.74550853    -0.52103387     0.39536662
H     -0.64804654    -2.41888614     0.65765711
H     -2.93561484    -3.15429225     1.32852671
H     -3.60233737    -1.59254278     0.71907015
      18
Molecule      13119 -1728.56331122   COCC1CCC1=O
C     -0.89462567     0.68574212    -0.13883656
O      0.03252230     0.49898897    -1.18366892
C      1.22619944    -0.14930241    -0.79446357
C      1.06520218    -1.65631674    -0.59052088
C      0.73204227    -2.54878677    -1.82648563
C      1.94734157    -3.47418496    -1.51076088
C      2.37188816    -2.46033450    -0.43629042
O      3.36564916    -2.29374284     0.21012975
H     -1.29640921    -0.26322679     0.24702624
H     -0.45004209     1.23860876     0.70337494
H     -1.72332311     1.26979639    -0.54638802
H      1.93898897     0.03504076    -1.60580324
H      1.64062563     0.30156299     0.12078781
H      0.40021728    -1.85964953     0.25738752
H     -0.24610744    -3.03012900    -1.81262188
H      0.83966668    -2.00680790    -2.76864675
H      1.67485008    -4.44111364    -1.07504247
H      2.67692425    -3.65189021    -2.30537730
      17
Molecule      13120 -1622.84302592   COCC1CNC1=O
C      0.39185561     0.77168497     0.45429496
O     -0.27159409     0.37215849    -0.73453712
C      0.48493332    -0.45843939    -1.57816457
C      0.49460948    -1.93143914    -1.15191996
C      1.19322870    -2.92697721    -2.12976196
N      2.09199705    -3.27627623    -1.02868274
C      1.55079525    -2.40972948    -0.11442798
O      1.82792015    -2.15626345     1.02938884
H      0.64986524    -0.07928541     1.09498114
H      1.31548794     1.32532403     0.22341618
H     -0.29323273     1.43810987     0.98392681
H      0.01234556    -0.39346730    -2.56584226
H      1.51896590    -0.08780928    -1.68165121
H     -0.51946696    -2.23143749    -0.87485886
H      0.56935700    -3.75271249    -2.48479932
H      1.69404634    -2.45398572    -2.98210893
H      2.87299324    -3.91202553    -0.96629376
      17
Molecule      13121 -1607.38244762   COCC1COC1=N
C      0.28325043     0.76338752     0.50329786
O     -0.29358473     0.35100285    -0.72629068
C      0.53978672    -0.43881876    -1.53334870
C      0.56903147    -1.92335292    -1.13925886
C      1.29659364    -2.88185695    -2.10878992
O      2.21437711    -3.27861939    -1.04375390
C      1.61035701    -2.42149333    -0.14887255
N      1.88281072    -2.18255190     1.05179953
H      0.52778982    -0.08294980     1.15520702
H      1.20189367     1.34563778     0.33203263
H     -0.45396559     1.40531679     0.99148584
H      0.12643319    -0.37323351    -2.54737816
H      1.56601291    -0.03741910    -1.56556453
H     -0.44482458    -2.23890404    -0.88048761
H      0.72578523    -3.73738821    -2.47613879
H      1.83881875    -2.40567046    -2.93119423
H      2.68178922    -2.73198613     1.37230826
      16
Molecule      13122 -1558.45553432   COCC1COC1=O
C     -0.62793079     0.84952801    -0.09054549
O      0.09603221     0.42728339    -1.22638343
C      1.27170600    -0.29610957    -0.93212821
C      0.99316309    -1.76220568    -0.59439617
C      0.56906455    -2.68575490    -1.74898526
O      1.80377392    -3.46280420    -1.59238326
C      2.22749282    -2.67174486    -0.55525815
O      3.23806090    -2.75710485     0.06428606
H     -1.03122129     0.00855578     0.49298336
H     -0.00680196     1.46603454     0.57656988
H     -1.46526311     1.45099788    -0.45151458
H      1.89550338    -0.23993508    -1.83103758
H      1.83152226     0.16897694    -0.10676778
H      0.38186201    -1.85313949     0.30677578
H     -0.30573232    -3.31571482    -1.57979425
H      0.52531577    -2.22113078    -2.73605285
      17
Molecule      13123 -1603.22394237   COCC1NCC1=O
C     -0.21199220     1.31613841    -0.09308754
O     -0.00148128    -0.07490020    -0.02949275
C      0.62295067    -0.47978104     1.16886539
C      0.85920320    -1.97500949     1.09939413
N      2.04399698    -2.42885435     0.32158093
C      2.50826824    -3.33969938     1.40051316
C      1.47661312    -2.67487911     2.32527213
O      1.26207021    -2.66239691     3.49933846
H      0.73578898     1.87491020    -0.04655227
H     -0.70128492     1.52918134    -1.04654714
H     -0.85872555     1.66944372     0.72576313
H      1.58484845     0.03912221     1.30559062
H     -0.01338090    -0.25513231     2.04201717
H     -0.08485790    -2.46520110     0.81451932
H      1.81666629    -2.89014419    -0.55045223
H      2.29622360    -4.40900323     1.25585929
H      3.56143747    -3.22618221     1.67978723
      16
Molecule      13124 -1537.77658728   COCC1OCC1=O
C      0.07351678     1.37898268     0.13936428
O     -0.04170356    -0.01728267    -0.01269935
C      0.73086312    -0.51617891    -1.07668133
C      0.49571966    -2.00862762    -1.19012479
O     -0.72928220    -2.38982209    -1.86373450
C     -0.05670942    -3.15971912    -2.88021895
C      1.29114924    -2.75944993    -2.27088349
O      2.44393839    -2.91969766    -2.52871085
H      1.11215948     1.68266994     0.34506774
H     -0.27089044     1.91634512    -0.75786403
H     -0.55387110     1.66580041     0.98620359
H      0.46375364    -0.02551681    -2.02700502
H      1.80823058    -0.34781431    -0.90179811
H      0.56502005    -2.46374757    -0.19228719
H     -0.28782008    -4.23194362    -2.83407597
H     -0.24460436    -2.79127743    -3.89664991
      18
Molecule      13125 -1735.02603124   OCCC1CCC1=O
O      0.22383620     1.35560885     0.27849065
C      0.12742983    -0.03117519    -0.01239172
C     -1.33296920    -0.43641074     0.16165889
C     -1.56467012    -1.92421443    -0.08303988
C     -3.01775406    -2.50205267    -0.06831187
C     -2.74112759    -3.27502348    -1.39329481
C     -1.44843771    -2.45418428    -1.52580140
O     -0.70132336    -2.21728229    -2.43232127
H      1.11474391     1.64489135     0.06210935
H      0.44963854    -0.25649689    -1.03816412
H      0.75874856    -0.62533588     0.67036051
H     -1.65508238    -0.17248582     1.17624216
H     -1.94543980     0.15635869    -0.52830485
H     -0.90884750    -2.52252768     0.56473319
H     -3.28442918    -3.10789079     0.79826067
H     -3.76804008    -1.71793611    -0.19586810
H     -2.52841684    -4.33857361    -1.24259699
H     -3.45807942    -3.17874580    -2.21215926
      17
Molecule      13126 -1629.02901427   OCCC1CNC1=O
O      0.16869884     1.40736468     0.09912244
C      0.07359264    -0.00493917    -0.00477546
C     -1.36815201    -0.50419559     0.15002878
C     -1.46356853    -2.02439120     0.06184715
C     -2.88057628    -2.67680498     0.01149249
N     -2.51140749    -3.22000134    -1.29852362
C     -1.27047189    -2.63576540    -1.35302995
O     -0.41309334    -2.60677702    -2.19701031
H     -0.20950988     1.78599141    -0.70047100
H      0.49665442    -0.37734435    -0.94743691
H      0.69060298    -0.40498594     0.80808636
H     -1.76412724    -0.15378741     1.11055896
H     -1.99237114    -0.05258880    -0.63402630
H     -0.80901623    -2.50083795     0.79864317
H     -3.08196512    -3.43574366     0.77364010
H     -3.70682320    -1.95848129    -0.01945434
H     -3.03424010    -3.74242671    -1.98565918
      17
Molecule      13127 -1613.96313942   OCCC1COC1=N
O      0.21638734     1.38944762     0.14132257
C      0.10613903    -0.02128323     0.03232039
C     -1.35024998    -0.49470019     0.10500131
C     -1.47629480    -2.01449226     0.02384717
C     -2.88692104    -2.63771362    -0.08395085
O     -2.53837897    -3.22366289    -1.37773643
C     -1.28257174    -2.65500822    -1.34027263
N     -0.35327409    -2.67103739    -2.18257471
H     -0.10027903     1.77299537    -0.68231598
H      0.57634901    -0.40114855    -0.88446960
H      0.66832786    -0.43057511     0.87970773
H     -1.79309265    -0.13587642     1.04164667
H     -1.92180758    -0.03720815    -0.71401574
H     -0.85863594    -2.49370685     0.79007366
H     -3.14206923    -3.41315289     0.64176654
H     -3.71120235    -1.92713255    -0.18988300
H     -0.60932001    -3.20627004    -3.01414999
      16
Molecule      13128 -1564.88938891   OCCC1COC1=O
O      0.21703092     1.38914485     0.13335287
C      0.09565467    -0.01858142     0.02209161
C     -1.36182915    -0.48438897     0.12999817
C     -1.49368455    -2.00434782     0.05077863
C     -2.89543393    -2.63344605    -0.07926471
O     -2.53311833    -3.20102974    -1.38019403
C     -1.28254951    -2.63877155    -1.33005170
O     -0.43019005    -2.68373192    -2.15854140
H     -0.11709912     1.78052962    -0.67972194
H      0.54138382    -0.39740412    -0.90796729
H      0.67713366    -0.43529025     0.85257801
H     -1.78002388    -0.12437986     1.07691308
H     -1.95122660    -0.02277803    -0.67398245
H     -0.87311539    -2.48944633     0.81100277
H     -3.14990097    -3.42271802     0.63035160
H     -3.72344651    -1.92884630    -0.18609997
      17
Molecule      13129 -1608.64311415   OCCC1NCC1=O
O      0.30502406     1.34110323    -0.25792532
C      0.11494871    -0.03311734     0.03405143
C     -1.31796495    -0.50229931    -0.22647094
C     -1.50796033    -1.98724413     0.05907230
N     -1.47672126    -2.38373127     1.50043799
C     -2.75574774    -3.13873410     1.40587370
C     -2.94061012    -2.55040873    -0.00226142
O     -3.82969726    -2.50462217    -0.79691651
H     -0.23234643     1.84948503     0.35790290
H      0.80905836    -0.57260739    -0.62123792
H      0.39552527    -0.26751714     1.07238366
H     -2.00911086     0.06813491     0.40730906
H     -1.58559181    -0.30067823    -1.26982788
H     -0.83767958    -2.58550819    -0.57926890
H     -0.68316153    -2.96212203     1.74868703
H     -2.66670109    -4.23387089     1.38693654
H     -3.50813113    -2.86241643     2.15249389
      16
Molecule      13130 -1544.08431247   OCCC1OCC1=O
O      0.01466376     1.42144483    -0.13535026
C      0.01902953     0.03039813     0.14035902
C     -1.35496938    -0.51448722    -0.23444229
C     -1.46778011    -2.00907708     0.01478888
O     -1.39348717    -2.38107884     1.41841622
C     -2.69198323    -3.00672421     1.43156955
C     -2.87180300    -2.63252524    -0.04524759
O     -3.72324596    -2.75034238    -0.87069025
H      0.84763649     1.79165078     0.17068690
H      0.79546571    -0.49266108    -0.44278820
H      0.21199445    -0.17277095     1.20372227
H     -2.11974484     0.01941062     0.33997154
H     -1.54832527    -0.32184166    -1.29611732
H     -0.72545753    -2.56569392    -0.57708846
H     -2.64941473    -4.08460374     1.63480936
H     -3.39264211    -2.53305703     2.13056849
      17
Molecule      13131 -1629.55612222   OCCN1CCC1=O
O     -0.17614869     1.48821177     0.22413184
C      0.04340961     0.09720706     0.03532238
C     -1.31845406    -0.56798293    -0.13170384
N     -2.02123720    -0.14598063    -1.31637807
C     -2.66741995     1.11532705    -1.69913456
C     -3.10016725     0.41251584    -3.01756927
C     -2.37841533    -0.83346777    -2.45169540
O     -2.17670352    -1.96870028    -2.80012820
H      0.67774894     1.92798779     0.26828600
H      0.65551728    -0.09663822    -0.85792346
H      0.55459356    -0.35054672     0.90229747
H     -1.18938219    -1.65202494    -0.21162128
H     -1.92534418    -0.35862000     0.75940009
H     -3.48800364     1.40741994    -1.03418199
H     -1.97206884     1.95087120    -1.80398370
H     -4.17531924     0.28338603    -3.15378566
H     -2.66058031     0.81088814    -3.93369183
      22
Molecule      13132 -2032.68954043   CC1CCC1CCO
C     -0.09960834     1.57475180    -0.09813830
C      0.00164139     0.05241114    -0.03225597
C      1.17595810    -0.53197257    -0.87407286
C      2.01344837    -0.66093742     0.42570514
C      0.69624830    -0.53602478     1.24434930
C      0.68920028     0.24109774     2.55411254
C      1.47233474    -0.46074734     3.65714107
O      1.40767259     0.34628513     4.82443249
H      0.86978313     2.05676298     0.06971636
H     -0.45381137     1.88903258    -1.08609481
H     -0.79918939     1.96775321     0.64711429
H     -0.98143150    -0.37940373    -0.24598284
H      0.93169432    -1.50748154    -1.30374908
H      1.57550106     0.10489789    -1.66840279
H      2.61025844    -1.56725957     0.55615592
H      2.66784497     0.20347753     0.57930805
H      0.29174011    -1.54058518     1.42254887
H      1.11711302     1.24031996     2.41315678
H     -0.34096158     0.38752355     2.90329152
H      1.04231555    -1.45974123     3.83980621
H      2.51577775    -0.61126250     3.33560564
H      1.91474145    -0.08662843     5.51722737
      20
Molecule      13133 -1846.12846526   CC1COC1CCO
C     -0.22671527     1.55945781    -0.12740936
C      0.02019828     0.05805940    -0.05881787
C      1.33655406    -0.46158614    -0.67964591
O      1.80284763    -0.95994749     0.58913237
C      0.57667103    -0.56477230     1.25571663
C      0.83235922     0.31087648     2.46948340
C      1.61187006    -0.43035100     3.54976918
O      1.79672139     0.46170974     4.63998504
H      0.65185055     2.13133746     0.18586353
H     -0.46578203     1.85789988    -1.15394844
H     -1.06745010     1.85852762     0.50709408
H     -0.86227562    -0.47524394    -0.42215560
H      1.23116520    -1.26270943    -1.42242824
H      2.00297275     0.31080060    -1.08625203
H      0.01471004    -1.45947249     1.56516332
H      1.39704110     1.20450448     2.18570850
H     -0.12563981     0.64561357     2.88688897
H      1.05349419    -1.32904689     3.86124125
H      2.57250077    -0.76634788     3.13415845
H      2.35602106     0.02658011     5.28980548
      20
Molecule      13134 -1845.75070456   CC1OCC1CCO
C     -0.32829338     1.52000747    -0.06220351
C      0.13259399     0.07620953    -0.04393169
O      1.39881965    -0.10963786    -0.72282504
C      1.94009839    -0.85399052     0.38388464
C      0.69717181    -0.56743640     1.25737768
C      0.91082777     0.32854810     2.47251865
C      1.56718622    -0.41272657     3.63157778
O      1.74156223     0.51018802     4.69496705
H      0.40382171     2.18406177     0.40381244
H     -0.47032267     1.84444896    -1.09799463
H     -1.28509591     1.62823310     0.46001547
H     -0.63837481    -0.55711548    -0.50786708
H      2.10290059    -1.90990067     0.12973171
H      2.88727479    -0.42690400     0.73898841
H      0.15093692    -1.46813549     1.55453595
H      1.54119559     1.18675706     2.21331702
H     -0.04668995     0.73371298     2.82109264
H      0.93084403    -1.25997381     3.93717688
H      2.53339911    -0.83421159     3.30789325
H      2.16824222     0.05257563     5.42509673
      24
Molecule      13135 -2221.96082900   CCCC1CCC1C
C     -0.30380215     1.55972754    -0.14807863
C     -0.01405467     0.05967962    -0.04653664
C      0.61144936    -0.52080737    -1.32127288
C      0.88553868    -2.02280952    -1.22621495
C     -0.38378025    -2.91778952    -1.37457834
C      0.01165761    -3.19534340    -2.84835967
C      1.44931731    -2.70569723    -2.52161591
C      2.21518261    -1.90060330    -3.56161626
H      0.61231652     2.12768989    -0.34573295
H     -1.00481818     1.77351870    -0.96280798
H     -0.74191351     1.94706876     0.77728341
H      0.65988881    -0.12769747     0.80010824
H     -0.94320894    -0.47715096     0.18347144
H     -0.05009491    -0.31140213    -2.17371835
H      1.54998614     0.01049260    -1.53011687
H      1.48059636    -2.21264392    -0.32555874
H     -0.33071233    -3.81774286    -0.75560203
H     -1.35115958    -2.43875234    -1.19852791
H     -0.10253449    -4.21566647    -3.22381787
H     -0.49666687    -2.51813698    -3.54256662
H      2.05760944    -3.56596181    -2.21824299
H      1.64507025    -1.03044389    -3.90278423
H      3.17262794    -1.53921435    -3.16906168
H      2.43280228    -2.51671343    -4.44160929
      22
Molecule      13136 -2036.95409479   CCCC1CCC1O
C     -0.17944496     1.56412154     0.30144826
C     -0.09236248     0.05343275     0.06869365
C     -1.46310135    -0.63418112     0.05704848
C     -1.38396601    -2.14552043    -0.16384945
C     -0.99057875    -2.97106016     1.09987583
C     -2.49384991    -3.27584703     1.34856169
C     -2.76693985    -2.87681653    -0.12415752
O     -3.94559586    -2.19178149    -0.46765723
H      0.81212942     2.02746305     0.29492557
H     -0.77941297     2.05060006    -0.47576910
H     -0.64553578     1.79056701     1.26710173
H      0.41217157    -0.14323276    -0.88635878
H      0.53894673    -0.40078724     0.84299471
H     -1.97663445    -0.41555339     1.00590923
H     -2.08221942    -0.19212130    -0.73520698
H     -0.78860304    -2.34330053    -1.06168406
H     -0.42133922    -3.86968865     0.84931086
H     -0.45775436    -2.43680221     1.89045658
H     -2.77769559    -4.28173180     1.66653942
H     -2.94347670    -2.55703444     2.04224159
H     -2.74696851    -3.75755605    -0.77307644
H     -4.03156399    -1.43306130     0.11859981
      22
Molecule      13137 -2035.25166160   CCCC1COC1C
C     -0.18001356     1.57299610     0.03028008
C     -0.03173846     0.04959611    -0.00040408
C      0.69306466    -0.45906767    -1.25317517
C      0.81544679    -1.97975525    -1.28918273
C     -0.46268478    -2.75713159    -1.67715183
O      0.11678024    -3.18996479    -2.92261425
C      1.41127297    -2.64797606    -2.56367463
C      2.01867744    -1.81370613    -3.67417246
H      0.79788404     2.06668327     0.00385988
H     -0.75341176     1.93234487    -0.83144237
H     -0.69653883     1.90613954     0.93581368
H      0.51315074    -0.28564303     0.89209139
H     -1.02501540    -0.41478449     0.06001227
H      0.15816524    -0.10850527    -2.14552899
H      1.69368864    -0.00810435    -1.29844636
H      1.28394580    -2.33020603    -0.36438372
H     -0.71414241    -3.60379043    -1.02443851
H     -1.36625474    -2.15375090    -1.83499320
H      2.10163861    -3.46565147    -2.30636799
H      1.37101907    -0.97909468    -3.95380756
H      2.99412007    -1.41724484    -3.37184503
H      2.16844681    -2.43843795    -4.56057033
      22
Molecule      13138 -2035.53592339   CCCC1OCC1C
C     -0.24372975     1.50512794     0.02258349
C     -0.03575649    -0.01050446    -0.02213570
C      0.79012480    -0.46836686    -1.23127517
C      0.94482878    -1.97894037    -1.27891420
O     -0.32473923    -2.65826812    -1.45584373
C      0.16927815    -3.39996857    -2.58719762
C      1.53491224    -2.67932333    -2.53921914
C      1.90929772    -1.83817265    -3.75298533
H      0.71285742     2.03773551     0.07462974
H     -0.76897479     1.85921665    -0.87155754
H     -0.83630860     1.80052432     0.89414908
H      0.45967151    -0.34215825     0.90009296
H     -1.00497102    -0.52079435    -0.05078500
H      0.30993126    -0.11858161    -2.15282302
H      1.78914079    -0.01138988    -1.19742875
H      1.42502115    -2.32018682    -0.34872187
H      0.19306011    -4.48004497    -2.39240898
H     -0.42956704    -3.21836293    -3.48984838
H      2.36290195    -3.34773790    -2.28814912
H      1.08736949    -1.18741542    -4.06653099
H      2.78132825    -1.20699463    -3.55229635
H      2.15894374    -2.48516942    -4.60102608
      20
Molecule      13139 -1848.54437672   CCCC1OCC1O
C      0.17620918     1.48784169    -0.11593703
C      0.06409589    -0.03071115     0.03858213
C      0.69406660    -0.54767751     1.33715386
C      0.61950325    -2.06177213     1.44210946
O      1.37124652    -2.73637103     0.39653478
C      2.28609776    -3.31362793     1.34769146
C      1.47394523    -2.74859463     2.53490088
O      2.11686156    -1.84429452     3.40077562
H      1.22399096     1.80828079    -0.11998952
H     -0.27914801     1.82799748    -1.05143533
H     -0.32397679     2.01050369     0.70739670
H     -0.99299946    -0.32725698     0.00387965
H      0.55039602    -0.52952591    -0.80734517
H      1.74165139    -0.23380340     1.40048656
H      0.18646451    -0.11307567     2.20828524
H     -0.42882075    -2.39087135     1.42220379
H      2.34170274    -4.40541061     1.25666869
H      3.29489531    -2.88659992     1.27198914
H      0.92540285    -3.51526809     3.09580813
H      2.59252291    -2.34628119     4.06920179
      22
Molecule      13140 -2034.61160194   CCOC1CCC1C
C     -0.36798643     1.36899032    -0.19783291
C      0.23646201    -0.02447043    -0.15726038
O      0.19577602    -0.49400812     1.17658261
C      0.71405084    -1.78583225     1.33866088
C      2.25358943    -2.00224393     1.28577877
C      2.10652122    -2.93582800     2.51982492
C      0.70084654    -2.31943370     2.79670144
C      0.69581964    -1.23131291     3.86760452
H      0.19731605     2.05057355     0.44421906
H     -0.35513019     1.76228514    -1.21880294
H     -1.40327437     1.34819529     0.15444493
H     -0.32440716    -0.71006802    -0.81554300
H      1.27490616    -0.00427426    -0.52582837
H      0.20356570    -2.48628997     0.65761425
H      2.68392958    -2.42332316     0.37423432
H      2.78189929    -1.07702083     1.53276017
H      2.05355397    -3.99077352     2.23842183
H      2.84886625    -2.82689418     3.31435652
H     -0.09429720    -3.04125865     3.00643105
H      1.49521909    -0.50116542     3.70757187
H     -0.25065976    -0.68382500     3.86694351
H      0.83795757    -1.67531510     4.85875116
      20
Molecule      13141 -1849.88159939   CCOC1CCC1O
C      0.04742884     1.48806933     0.19441724
C      0.26091708    -0.00473012     0.01077944
O      0.46307304    -0.59068573     1.28478090
C      0.63465222    -1.99449827     1.27206045
C      2.10409632    -2.43174940     1.01723254
C      2.35532447    -2.36564909     2.54991626
C      0.81188832    -2.43239359     2.75459057
O      0.19084046    -1.65123875     3.73087657
H      0.92216005     1.94761406     0.66344627
H     -0.11961144     1.96963825    -0.77356427
H     -0.82236551     1.67667273     0.83024076
H     -0.61406459    -0.46727933    -0.47428224
H      1.12916888    -0.19324076    -0.63928635
H     -0.15823239    -2.46734855     0.67612106
H      2.15860114    -3.44994423     0.62189776
H      2.70207897    -1.77632554     0.38051732
H      2.96332389    -3.14822564     3.00847082
H      2.73993349    -1.38877065     2.85328360
H      0.48370857    -3.46706274     2.89585859
H      0.16508199    -0.75573552     3.36831079
      20
Molecule      13142 -1846.54638657   CCOC1COC1C
C      0.06881368     1.48826947    -0.03488118
C     -0.02335256     0.00312817     0.26997294
O     -1.20211580    -0.50584394    -0.32961264
C     -1.38101858    -1.88188634    -0.14332261
C     -1.99422899    -2.33518846     1.20259881
O     -3.18646907    -2.80645822     0.54632050
C     -2.69416909    -2.41985002    -0.76273812
C     -3.60804126    -1.43806472    -1.46722081
H      0.97325790     1.91319293     0.41040639
H      0.10014216     1.65599331    -1.11508112
H     -0.79892453     2.01737939     0.36890067
H      0.85734588    -0.53147410    -0.12411726
H     -0.04247658    -0.16625859     1.35882061
H     -0.47570105    -2.43102855    -0.43872001
H     -1.46707578    -3.14006044     1.73013670
H     -2.20083020    -1.51475744     1.90185127
H     -2.53833770    -3.31131174    -1.38576200
H     -3.72051025    -0.52135706    -0.88543213
H     -3.20542477    -1.17660745    -2.45104283
H     -4.59281877    -1.89454138    -1.60673785
      22
Molecule      13143 -2028.43000616   COCC1CCC1C
C      0.30008412     1.34815965    -0.15894875
O      0.09035988    -0.03309919    -0.00420993
C      0.78357470    -0.57591555     1.10120989
C      0.49147805    -2.06613007     1.15543337
C      1.18546870    -2.87149986     0.02005703
C      2.29111449    -3.29101583     1.02568275
C      1.34442675    -2.87816771     2.18838770
C      1.92570668    -2.21093569     3.42813991
H      1.36350684     1.58651476    -0.32408587
H     -0.27249492     1.67246294    -1.03168570
H     -0.04225148     1.91683051     0.72090231
H      1.86661970    -0.38626630     0.99639098
H      0.46133088    -0.08161207     2.03407702
H     -0.59202404    -2.19441844     1.23563014
H      0.58141554    -3.72160703    -0.30763200
H      1.48658822    -2.30122751    -0.86135842
H      2.63663171    -4.32775538     1.00183540
H      3.16872920    -2.63876654     0.96824843
H      0.75892396    -3.75163192     2.49725700
H      2.53280357    -1.33511121     3.17549754
H      1.13900649    -1.88479114     4.11790136
H      2.57141917    -2.90904993     3.97278666
      20
Molecule      13144 -1842.88235878   COCC1CCC1O
C      0.37300104     1.35135588     0.00002135
O      0.17635755    -0.04119673     0.02385772
C      0.72240572    -0.65413663     1.17181031
C      0.44191887    -2.14523183     1.10200509
C      1.28588460    -2.89892866     0.03383667
C      2.28250026    -3.32828272     1.14689337
C      1.19125121    -2.98077442     2.19143803
O      1.54558498    -2.39929929     3.42381177
H      1.44335873     1.61454506    -0.00516563
H     -0.08718405     1.73251628    -0.91493955
H     -0.09486024     1.84619840     0.86612878
H      1.81005795    -0.45427460     1.21922555
H      0.27936691    -0.22870916     2.08772291
H     -0.64070837    -2.28973458     1.05232701
H      0.74804998    -3.74921457    -0.39177247
H      1.67660393    -2.29098317    -0.78395306
H      2.67085012    -4.34921216     1.13694047
H      3.13205727    -2.63978990     1.21865514
H      0.60311710    -3.86652814     2.44845392
H      2.20207391    -1.71569517     3.25641187
      20
Molecule      13145 -1841.39390632   COCC1COC1C
C      0.05608754     1.37219202     0.18777563
O      0.00984892    -0.02762339     0.04990927
C     -1.30764196    -0.53599585     0.02882269
C     -1.21254148    -2.04635833    -0.07854298
C     -0.78883728    -2.76259763     1.21891823
O     -2.11487598    -3.30238700     1.40584951
C     -2.52495107    -2.86184045     0.08924572
C     -3.88361086    -2.18759234     0.09498496
H      1.10839841     1.66649179     0.19435516
H     -0.45032954     1.88252353    -0.64709108
H     -0.41276528     1.70690668     1.12684020
H     -1.84260468    -0.24242403     0.94775582
H     -1.87018242    -0.11658072    -0.82336792
H     -0.62484679    -2.30051749    -0.96339098
H     -0.03932252    -3.55346405     1.08587391
H     -0.48263009    -2.11724835     2.05004797
H     -2.54978286    -3.71734873    -0.60286586
H     -3.90605772    -1.32323936     0.76365545
H     -4.15932552    -1.86256425    -0.91409183
H     -4.64146381    -2.89852604     0.43917441
      20
Molecule      13146 -1840.82663776   COCC1OCC1C
C      0.07604419     1.35404290     0.60738182
O     -0.01391076    -0.02904492     0.85355149
C      1.08633621    -0.75135054     0.34502702
C      0.85640241    -2.22360319     0.63896511
O      1.93664628    -3.02841103     0.11754037
C      2.21252116    -3.59241928     1.41785810
C      1.08243114    -2.76922641     2.07702203
C      1.46543969    -1.80520343     3.19158822
H      0.11530104     1.57369932    -0.47116727
H     -0.81590227     1.82187039     1.03126096
H      0.96805714     1.79606226     1.07890397
H      1.17919225    -0.62058023    -0.74655797
H      2.03104651    -0.40350403     0.79266193
H     -0.10894581    -2.51639478     0.20518610
H      2.08539438    -4.68188676     1.42563070
H      3.22874850    -3.35267280     1.75853764
H      0.24528298    -3.39180763     2.40237310
H      2.36050596    -1.22755584     2.93883897
H      0.65533257    -1.09835342     3.39148192
H      1.67954610    -2.35289669     4.11552241
      18
Molecule      13147 -1652.95281277   COCC1OCC1O
C     -0.18103300     1.31822821    -0.07758317
O      0.07424446    -0.06238068     0.00141134
C      0.60778983    -0.58824091    -1.19298910
C      0.78283978    -2.08258342    -1.00687445
O     -0.45276065    -2.83028968    -1.11349426
C      0.00018424    -3.51938229    -2.29488241
C      1.39365371    -2.85833482    -2.19562547
O      1.80195804    -2.02410422    -3.25455226
H      0.73572012     1.89322385    -0.28710374
H     -0.91783573     1.55443924    -0.86177586
H     -0.58191550     1.63306229     0.88908540
H     -0.05739607    -0.39039625    -2.04714762
H      1.58604847    -0.13401341    -1.42423953
H      1.26144681    -2.26125113    -0.03637077
H     -0.04277171    -4.60935748    -2.17973044
H     -0.55584833    -3.22197377    -3.19394625
H      2.19259789    -3.54963478    -1.90132211
H      2.17265998    -2.57186136    -3.95295244
      20
Molecule      13148 -1847.67025602   OCCC1CCC1O
O     -0.31378657     1.44461246     0.41182102
C     -0.10394872     0.07018739     0.12275177
C     -1.46342135    -0.61738423     0.11191094
C     -1.37094749    -2.11984353    -0.15063092
C     -0.98107634    -2.97937479     1.09208021
C     -2.48521589    -3.28830627     1.32889107
C     -2.75419394    -2.85278173    -0.13421966
O     -3.93044738    -2.16080848    -0.46558826
H      0.54069544     1.88547849     0.41344090
H      0.38203362    -0.06294647    -0.85769408
H      0.55021590    -0.39867588     0.87537976
H     -1.94938834    -0.41586850     1.07637639
H     -2.08393026    -0.14569622    -0.65934375
H     -0.77426607    -2.29384405    -1.05271650
H     -0.41246555    -3.87139102     0.81771481
H     -0.45010887    -2.46722074     1.89825163
H     -2.77113377    -4.30131715     1.62112082
H     -2.93504027    -2.58578366     2.03872071
H     -2.72887767    -3.71671136    -0.80505418
H     -4.02393141    -1.41914547     0.14123438
      18
Molecule      13149 -1659.31701381   OCCC1OCC1O
O      0.10181072     1.34939110     0.13452253
C      0.01441342    -0.06430477     0.03389353
C     -1.43038417    -0.55904724    -0.06957381
C     -1.50226782    -2.06978855    -0.20865711
O     -0.98537826    -2.76904343     0.95544851
C     -2.26085163    -3.38244483     1.22525861
C     -2.88549722    -2.74298972    -0.03615325
O     -3.93267116    -1.82237773     0.15412817
H     -0.31753963     1.60844420     0.96115272
H      0.56825710    -0.32902726    -0.87422330
H      0.51427482    -0.56211844     0.87703076
H     -1.99541450    -0.25188937     0.81804362
H     -1.91535781    -0.09259836    -0.93479676
H     -0.96436938    -2.39366404    -1.11076955
H     -2.19637632    -4.47743061     1.24295393
H     -2.70778464    -3.02475484     2.16182891
H     -3.12562497    -3.46191220    -0.82872484
H     -4.76106603    -2.30772424     0.21157066
      15
Molecule      13150 -1490.71588715   N=C(C#N)N1CCC1
N     -0.06273659     1.33907227    -0.11856295
C      0.07265659     0.06558928    -0.12964957
C     -1.13243995    -0.75204669    -0.17676691
N     -2.06288662    -1.43660605    -0.20189915
N      1.21972817    -0.67356636    -0.12893261
C      2.56986915    -0.22139643     0.21878726
C      2.95359263    -1.70586038     0.47649451
C      1.46087592    -2.07756730     0.24882435
H      0.84819312     1.80091474    -0.08247276
H      3.09785606     0.28428832    -0.59647403
H      2.59223821     0.42221222     1.10817140
H      3.63029591    -2.12097408    -0.27033390
H      3.34066013    -1.92021039     1.47191694
H      0.92195500    -2.38707419     1.15076963
H      1.25439470    -2.79432635    -0.55082933
      16
Molecule      13151 -1635.68500720   O=C(C#C)C1CCC1
O      0.40095945     0.00904329     0.65313178
C      0.12826715     1.13519634     0.29347785
C      1.16968457     2.09480304    -0.04576924
C      2.01119799     2.90852101    -0.32754912
C     -1.28473108     1.63475576     0.11622173
C     -1.83357893     1.62819607    -1.35526944
C     -3.17580957     1.08116904    -0.79926077
C     -2.44734440     0.69464796     0.51615653
H      2.76949204     3.61203157    -0.57267807
H     -1.37348131     2.63648026     0.54752104
H     -1.84383988     2.58272145    -1.88420791
H     -1.31253679     0.88916787    -1.97007815
H     -3.90457374     1.88152718    -0.64448404
H     -3.65629766     0.27852682    -1.36251935
H     -2.10719865    -0.34310003     0.52137267
H     -2.95368887     0.90595169     1.46000457
      14
Molecule      13152 -1443.88234544   O=C(C#C)C1CCO1
O      0.19242912    -0.10135595     0.03809393
C      0.08310773     1.10152945     0.02768216
C      1.23120136     1.99551060     0.08147718
C      2.15976897     2.76073129     0.12335981
C     -1.25327940     1.82747953    -0.08160848
C     -1.61650136     2.27857740    -1.52474483
C     -2.75980290     1.25206994    -1.37853124
O     -2.37818627     0.95312386    -0.01720424
H      2.99292704     3.42012464     0.16259802
H     -1.28999611     2.61968854     0.67852852
H     -1.92860037     3.31954518    -1.60749266
H     -0.87041343     2.06068580    -2.29000968
H     -3.77635795     1.65630900    -1.43480612
H     -2.68419243     0.36889327    -2.02245470
      14
Molecule      13153 -1443.48764198   O=C(C#C)C1COC1
O      0.19539786    -0.09691659     0.58138457
C      0.02924680     1.06026159     0.26363930
C      1.13366035     1.90194460    -0.16887980
C      2.02853621     2.62164881    -0.53022195
C     -1.32147711     1.74377875     0.25876882
C     -1.93021469     2.00444070    -1.14915605
O     -3.01472793     1.10077952    -0.88590989
C     -2.54848544     0.83744289     0.45686963
H      2.83318919     3.24017373    -0.84730407
H     -1.27171196     2.63547548     0.88855625
H     -2.27305254     3.03185447    -1.32022145
H     -1.31585294     1.68569359    -2.00017063
H     -2.30970629    -0.21805629     0.61687803
H     -3.26492174     1.17785319     1.21302681
      15
Molecule      13154 -1526.28312385   O=C(C#C)N1CCC1
O     -0.04041502    -0.05447356     0.29956870
C     -0.04741494     1.15327685     0.12495777
C      1.16376469     1.96704573     0.14248132
C      2.17971413     2.61029014     0.16283617
N     -1.17648941     1.86334003    -0.10274173
C     -1.48314112     3.27658190    -0.34031807
C     -2.98475224     2.87529433    -0.44951597
C     -2.55968557     1.39933758    -0.18977384
H      3.08681494     3.16352852     0.18405042
H     -1.22816183     3.93305786     0.49807176
H     -1.03347411     3.68089976    -1.25311790
H     -3.62508339     3.30618664     0.32008182
H     -3.43073798     3.05457481    -1.42774491
H     -2.73407038     0.69774079    -1.01176903
H     -2.92861546     0.94952246     0.73752197
      15
Molecule      13155 -1549.06987520   O=C(C#N)C1CCC1
O      0.45962953     0.10718753     0.69842119
C      0.10643110     1.20265693     0.33844138
C      1.11912770     2.22726600    -0.01608340
N      1.89097196     3.04269036    -0.29312676
C     -1.31400291     1.64875606     0.15671948
C     -1.83978155     1.66387280    -1.32618137
C     -3.16661001     1.05044744    -0.80242226
C     -2.44441762     0.65435300     0.51383463
H     -1.44342067     2.63568692     0.61204767
H     -1.87764445     2.63380600    -1.82357766
H     -1.28272134     0.96398270    -1.95455091
H     -3.92749514     1.81754870    -0.63718205
H     -3.60545601     0.24561914    -1.39464579
H     -2.07007265    -0.37141897     0.49793068
H     -2.96987329     0.82429989     1.45502636
      14
Molecule      13156 -1424.00723802   O=C(C#N)C1CCN1
O      0.07049595    -0.11113489     0.14435711
C     -0.00846949     1.08871904     0.05005695
C      1.20965021     1.92509975    -0.01583438
N      2.14065009     2.60822395    -0.07921702
C     -1.30792223     1.86215732    -0.01139828
C     -1.66121784     2.35024698    -1.45466600
C     -2.67151980     1.17543260    -1.47446105
N     -2.51299685     1.02954087    -0.00231599
H     -1.26878565     2.64465166     0.75931704
H     -2.12639611     3.33586381    -1.44957544
H     -0.85839565     2.33460259    -2.19277532
H     -3.69289131     1.41013934    -1.78698067
H     -2.31068605     0.31730484    -2.05392374
H     -2.34004279     0.08091767     0.31735580
      13
Molecule      13157 -1356.50416191   O=C(C#N)C1CCO1
O      0.24512180    -0.08740586     0.07959896
C      0.06380293     1.09958165     0.07257818
C      1.19788763     2.05195027     0.16283306
N      2.06072529     2.81952191     0.22300164
C     -1.28153732     1.79027000    -0.05725104
C     -1.60072191     2.31050183    -1.48900159
C     -2.73156606     1.26037681    -1.43290158
O     -2.37387017     0.88176769    -0.08140627
H     -1.36435345     2.54255698     0.74046694
H     -1.92182615     3.35065989    -1.52829930
H     -0.82701559     2.14026716    -2.23866171
H     -3.75114190     1.65553306    -1.48308007
H     -2.63073800     0.41920221    -2.12644700
      13
Molecule      13158 -1355.77938848   O=C(C#N)C1COC1
O      0.22710669    -0.07046652     0.52117447
C      0.01858271     1.08347778     0.24652057
C      1.13368434     1.96660139    -0.16728125
N      1.98669683     2.67714448    -0.49086301
C     -1.32605872     1.75911317     0.25053103
C     -1.95382860     1.96637913    -1.16337955
O     -3.01115281     1.04506317    -0.86279701
C     -2.54347022     0.84829581     0.48906709
H     -1.26958679     2.67227367     0.84787499
H     -2.31859334     2.98291411    -1.34929372
H     -1.34258878     1.64172315    -2.01394584
H     -2.29931104    -0.19730096     0.69748347
H     -3.25853518     1.22120652     1.23047569
      14
Molecule      13159 -1440.75044568   O=C(C#N)N1CCC1
O     -0.01314128    -0.05242595     0.30189203
C     -0.06318884     1.15032149     0.13821896
C      1.15169803     1.99646780     0.17808923
N      2.11308616     2.63665508     0.21352223
N     -1.18105513     1.86044319    -0.09344019
C     -1.48535738     3.28161155    -0.31641078
C     -2.98509471     2.88108455    -0.44929911
C     -2.56719192     1.40110523    -0.20456235
H     -1.23885088     3.92248235     0.53525290
H     -1.02240507     3.69379680    -1.21784580
H     -3.63354944     3.30220573     0.31835637
H     -3.41766589     3.07398786    -1.43052190
H     -2.72785495     0.71119162    -1.03825513
H     -2.94397421     0.93975930     0.71306005
      16
Molecule      13160 -1553.41224072   N=C(C=O)N1CCC1
N      0.09965939     1.44291439     0.58800909
C      0.08613640     0.18761010     0.29735224
C     -1.27420724    -0.45360967     0.34578850
O     -1.50248199    -1.61322353     0.10544242
N      1.13440982    -0.60821185    -0.02223019
C      1.27043366    -1.97682556    -0.54745349
C      2.78401536    -1.68984653    -0.75993103
C      2.52580085    -0.23791596    -0.26423294
H      1.04351915     1.83253396     0.54169970
H     -2.05784758     0.27482402     0.63055259
H      1.02432134    -2.75806278     0.17581666
H      0.69655820    -2.16029777    -1.46036697
H      3.44656128    -2.26926005    -0.11658680
H      3.12906625    -1.76745085    -1.79090023
H      2.64568352     0.54468424    -1.02540118
H      3.07143617     0.06716952     0.63700368
      16
Molecule      13161 -1609.40051808   O=CC(=O)C1CCC1
O     -1.11619090     1.92293858     0.24244510
C     -0.20030870     1.28183516    -0.20156827
C      1.20216060     1.85882925    -0.45159971
O      2.03454535     1.12046222    -0.93070527
C      1.44292120     3.27952669    -0.03880023
C      1.92479246     3.47240815     1.44799125
C      2.94183853     4.52383454     0.93089576
C      2.74745712     3.97033594    -0.50599061
H     -0.28005811     0.20954930    -0.48095473
H      0.54209087     3.87129383    -0.21523059
H      1.16863594     3.79107697     2.16693628
H      2.42077616     2.57396019     1.82559751
H      2.55592564     5.54163410     1.03316626
H      3.94897356     4.49027246     1.35143061
H      3.49759529     3.22176003    -0.77170149
H      2.65951415     4.69125741    -1.32121326
      14
Molecule      13162 -1416.99544722   O=CC(=O)C1CCO1
O     -1.04679317     1.65423315    -0.06640430
C      0.00016842     1.14974581    -0.38010887
C      1.34158181     1.89334962    -0.32148795
O      2.35187858     1.30162797    -0.61068290
C      1.27494655     3.33546139     0.13736139
C      1.16079441     3.53124855     1.67567176
C      2.51986653     4.24503946     1.51924063
O      2.53665125     4.00370437     0.09371742
H      0.09792621     0.10034942    -0.73033371
H      0.49998849     3.85656022    -0.43979341
H      0.32334201     4.15043216     1.99453888
H      1.17816708     2.61417868     2.26639020
H      2.51994260     5.31669109     1.74802377
H      3.36941224     3.76851951     2.02035927
      14
Molecule      13163 -1417.05568813   O=CC(=O)C1COC1
O     -0.87562704     1.68846887     0.57710429
C      0.01454500     1.16024481    -0.03597740
C      1.27876264     1.90674819    -0.48642352
O      2.13597076     1.28415824    -1.06918910
C      1.35152848     3.36538864    -0.12663418
C      1.74822981     3.65324550     1.35321822
O      2.96585091     4.29056415     0.94009859
C      2.66345460     4.09585313    -0.45948692
H      0.01083000     0.08969107    -0.32915973
H      0.42565785     3.86054063    -0.42403790
H      1.07027090     4.33381102     1.88006422
H      1.93117456     2.77251083     1.98127052
H      3.41188768     3.47598221    -0.96309069
H      2.54800854     5.04742095    -0.99019488
      15
Molecule      13164 -1501.66655489   O=CC(=O)N1CCC1
O     -0.88252586     1.37851920    -0.01464375
C      0.22052028     1.05221639    -0.37040285
C      1.45339379     1.95465908    -0.36847616
O      2.52304739     1.50578633    -0.75563460
N      1.27341041     3.21320174     0.06997825
C      0.15113945     4.01685911     0.58131081
C      1.13872145     5.20971791     0.73114427
C      2.26370743     4.28460204     0.18101216
H      0.46597074     0.03785385    -0.74661217
H     -0.65726053     4.15309901    -0.14154887
H     -0.27810797     3.63182854     1.50980960
H      0.91038575     6.07001180     0.10182935
H      1.29004515     5.54787800     1.75633731
H      3.07782503     4.05116004     0.87444589
H      2.69803267     4.57382311    -0.78119158
      20
Molecule      13165 -1939.69389215   CC(C#C)C1CCC1
C     -0.10668988     1.51569871     0.01208124
C      0.03483909    -0.01753860    -0.06518241
C      0.75971685    -0.42104991    -1.26991772
C      1.37874242    -0.74659797    -2.24828905
C      0.71017928    -0.58764206     1.19098459
C     -0.03843063    -0.48767955     2.55111348
C      0.48663757    -1.90777593     2.89565163
C      0.77256972    -2.12722253     1.38531247
H      0.87756909     1.99072508     0.06709889
H     -0.62196278     1.90656169    -0.86908900
H     -0.67730826     1.79990629     0.90144033
H     -0.97558580    -0.44965852    -0.11908664
H      1.91475302    -1.03871358    -3.11699113
H      1.71430895    -0.15741240     1.27926899
H      0.22269451     0.33417453     3.22208181
H     -1.12451000    -0.48556460     2.40604930
H      1.40921387    -1.86629373     3.48163232
H     -0.20371921    -2.59682700     3.38743167
H     -0.06468485    -2.62335658     0.88320751
H      1.69538260    -2.63778900     1.10295646
      18
Molecule      13166 -1752.04722559   CC(C#C)C1CCO1
C     -0.09903157     1.55536221    -0.09222526
C     -0.03776780     0.01715380     0.00268118
C     -1.37854302    -0.56604394     0.01129720
C     -2.48364176    -1.03989940     0.02354809
C      0.83261052    -0.54663536    -1.13341224
C      0.80926417    -2.06421517    -1.41667031
C      0.26988087    -1.64999958    -2.80011757
O      0.29223991    -0.25116504    -2.43859827
H      0.90660099     1.98008846    -0.01066005
H     -0.52375261     1.84968845    -1.05465298
H     -0.71800537     1.97108645     0.70610837
H      0.46170680    -0.25802333     0.94364985
H     -3.46192964    -1.45260958     0.03727094
H      1.84153580    -0.12283474    -1.02497419
H      1.78292810    -2.55577071    -1.41346984
H      0.10825599    -2.62860426    -0.80085070
H      0.93235347    -1.85912229    -3.64891466
H     -0.74332323    -1.98931222    -3.04159644
      18
Molecule      13167 -1748.70385514   CC(C#C)C1COC1
C     -0.14309831     1.49923329     0.00778644
C      0.03575922    -0.03147769    -0.02412587
C      0.70675119    -0.46134040    -1.25080491
C      1.28243559    -0.81009844    -2.24718361
C      0.80222931    -0.53570304     1.20889562
C      0.03911992    -0.52161394     2.55329304
O      0.11432332    -1.95535338     2.66601990
C      0.84605867    -2.06345652     1.42598514
H      0.82890422     2.00096855    -0.01606617
H     -0.72241238     1.84190090    -0.85309254
H     -0.66740187     1.80389152     0.91890297
H     -0.96217955    -0.49366972    -0.00447085
H      1.77912737    -1.12161985    -3.13252667
H      1.78301810    -0.05548860     1.24701200
H      0.54360176    -0.01592534     3.38590843
H     -0.99963692    -0.16629473     2.50298837
H      0.30780477    -2.65837884     0.67721654
H      1.84188164    -2.49746845     1.57419354
      19
Molecule      13168 -1858.36740994   CC(C#N)C1CCC1
C      0.01598414     1.53419876    -0.05439591
C      0.02609329    -0.00078011     0.07994553
C      0.69600637    -0.40754326     1.32105929
N      1.20797912    -0.72851029     2.30665006
C     -1.38527590    -0.60282949     0.01772291
C     -2.16494613    -0.50688373    -1.32434090
C     -2.70262297    -1.94020271    -1.06229034
C     -1.55134146    -2.14606140    -0.04065712
H      1.03065035     1.93947190    -0.04048805
H     -0.45790361     1.81849898    -0.99786487
H     -0.54540898     1.99094522     0.76563596
H      0.61132064    -0.42198535    -0.74901700
H     -1.98434056    -0.18855287     0.83602192
H     -2.88942878     0.30258732    -1.43796082
H     -1.48109147    -0.48485776    -2.17997960
H     -3.68061518    -1.92197134    -0.57375948
H     -2.75298900    -2.62306466    -1.91275105
H     -0.68100996    -2.62217244    -0.50425991
H     -1.77381417    -2.66665614     0.89250335
      17
Molecule      13169 -1670.49546749   CC(C#N)C1CCO1
C      0.10646172     1.55869760    -0.02816303
C     -0.00315748     0.02160213    -0.01856829
C      0.65773694    -0.55705028    -1.19358051
N      1.17365529    -1.02569514    -2.11562361
C      0.57879520    -0.56003998     1.28164805
C      0.85302539    -2.07676845     1.37571562
C      2.32116115    -1.64982526     1.57947743
O      1.97590581    -0.25065515     1.43222186
H      1.15126420     1.85668470     0.08142464
H     -0.28461958     1.97583400    -0.95866523
H     -0.46496035     1.97394692     0.80697698
H     -1.06141366    -0.26953433    -0.06559217
H     -0.00978922    -0.15160961     2.11558552
H      0.38235185    -2.58391652     2.21842505
H      0.66101104    -2.63561161     0.45880204
H      2.74049122    -1.85784755     2.57042078
H      3.02790832    -1.97343697     0.80911313
      17
Molecule      13170 -1666.51391991   CC(C#N)C1COC1
C     -0.14619574     1.50096373    -0.00061476
C      0.03366203    -0.02907129    -0.01457188
C      0.70321147    -0.46102092    -1.24739033
N      1.24706921    -0.80280392    -2.20836304
C      0.81308549    -0.53561687     1.20943153
C      0.04163837    -0.52418023     2.54939408
O      0.07244273    -1.96025031     2.63335755
C      0.85038232    -2.06546219     1.42268734
H      0.82391681     2.00513377    -0.02648588
H     -0.72883113     1.83625814    -0.86173382
H     -0.67058703     1.80526027     0.90955393
H     -0.95741413    -0.50253340    -0.00741723
H      1.79165321    -0.05177512     1.24473725
H      0.56392679    -0.04931697     3.38893100
H     -0.98476967    -0.13517754     2.50677540
H      0.34490596    -2.66502074     0.65538918
H      1.84377135    -2.49039175     1.60697607
      18
Molecule      13171 -1730.97357509   CC(C#N)N1CCC1
C      0.04143971     1.56329687     0.03570209
C      0.00707759     0.03044448    -0.03684402
C      0.49063804    -0.43698272    -1.36527834
N      0.91272313    -0.83750787    -2.36492238
N      0.74271883    -0.56180485     1.06269072
C      2.22029345    -0.45466122     1.13130677
C      2.25152339    -1.87313897     1.75105425
C      0.81319978    -2.03394325     1.20249210
H      1.06594285     1.93254503    -0.06210169
H     -0.55707306     2.00402112    -0.76517725
H     -0.35508623     1.88126766     1.00243663
H     -1.03422499    -0.30454356     0.05233239
H      2.69974238    -0.42685394     0.14143109
H      2.58948813     0.38073545     1.73362028
H      3.00516923    -2.56125589     1.36947401
H      2.28829049    -1.85612936     2.84140171
H      0.04982577    -2.46258604     1.85966964
H      0.79771960    -2.56285404     0.23796168
      18
Molecule      13172 -1733.23072665   NC(C#N)C1CCC1
N      0.00632077     1.47053027     0.12230424
C     -0.07706166     0.01322292    -0.02521407
C     -1.49121493    -0.39648250     0.01527710
N     -2.59480323    -0.73835864     0.00309535
C      0.59644813    -0.56989305    -1.27751746
C      2.14204341    -0.43610940    -1.38950567
C      2.17894541    -1.87170508    -1.98203767
C      0.75638703    -2.11052452    -1.40722747
H      0.98567618     1.74109913     0.13148263
H     -0.41410729     1.92171171    -0.68595338
H      0.40589950    -0.42722663     0.85810489
H      0.10646361    -0.15647217    -2.16616721
H      2.54206988     0.37938530    -1.99624455
H      2.61216437    -0.39737367    -0.40014924
H      2.17787872    -1.85738724    -3.07522486
H      2.97868074    -2.53438211    -1.64538519
H      0.79157082    -2.59102190    -0.42377872
H      0.03176902    -2.64293975    -2.02544542
      16
Molecule      13173 -1547.41576024   NC(C#N)C1CCO1
N      0.15898275     1.48294164     0.02359357
C     -0.02003752     0.03367150    -0.01210856
C      0.61875245    -0.61331887    -1.18112387
N      1.11445400    -1.09230400    -2.10967390
C      0.52413377    -0.54243117     1.30226108
C      0.75306404    -2.06300494     1.41914567
C      2.24169633    -1.68228142     1.56157362
O      1.93348646    -0.27099317     1.43572545
H      1.14950421     1.67969351     0.14408452
H     -0.12575226     1.90048934    -0.85655574
H     -1.09393643    -0.18868313    -0.06059165
H     -0.04843185    -0.07959819     2.11485321
H      0.29927810    -2.52879399     2.29412816
H      0.50588592    -2.64187438     0.52823466
H      2.69984988    -1.90611566     2.53113395
H      2.90144448    -2.02432530     0.75810325
      16
Molecule      13174 -1543.35577397   NC(C#N)C1COC1
N     -0.18897380     1.39308615     0.08415366
C      0.03320047    -0.05001538    -0.00792011
C      0.70009038    -0.46685584    -1.26289440
N      1.23527940    -0.75180460    -2.24764855
C      0.83403007    -0.53636624     1.20472200
C      0.04799233    -0.49752875     2.53031114
O     -0.04456120    -1.93792380     2.56257675
C      0.84003766    -2.06347281     1.43073705
H      0.69261830     1.88718117    -0.02537469
H     -0.79163660     1.70703593    -0.67055582
H     -0.94887958    -0.53873895     0.01537509
H      1.81432500    -0.05390360     1.21639597
H      0.61001931    -0.10316310     3.38593792
H     -0.93293060    -0.01207531     2.49109069
H      0.40990967    -2.67768667     0.63023480
H      1.81459499    -2.48077250     1.71239676
      18
Molecule      13175 -1751.73598089   OC(C#C)C1CCC1
O     -0.33691928     1.32791359    -0.03946544
C     -0.03826761    -0.06741326    -0.01417243
C      0.72352987    -0.47258244    -1.19907611
C      1.39083566    -0.77412056    -2.15298912
C      0.67942316    -0.48967755     1.27644916
C      1.99238420     0.23311050     1.68760510
C      1.49304932     0.20902205     3.15810012
C      0.05640007    -0.05254970     2.63018783
H      0.45630238     1.78932677    -0.33130011
H     -1.01866056    -0.56158824    -0.03392478
H      1.96217603    -1.04933085    -3.00504723
H      0.83182458    -1.57344848     1.24431385
H      2.93846084    -0.25861827     1.45300806
H      2.02409549     1.25618297     1.29966984
H      1.88889048    -0.65147741     3.70507245
H      1.65435256     1.10612515     3.76009627
H     -0.50606046     0.87666918     2.50933402
H     -0.56177123    -0.77972795     3.16212179
      16
Molecule      13176 -1562.60399942   OC(C#C)C1CCO1
O     -0.09271516     1.44727121    -0.01016143
C      0.05139584     0.02987321     0.04291416
C      0.63801377    -0.51306318    -1.18137636
C      1.17062411    -0.91490733    -2.18128203
C      0.87095909    -0.36354178     1.28239093
C      0.22294993    -0.04788840     2.64458896
C      0.26317110    -1.57601822     2.85100968
O      0.83432389    -1.78120271     1.53787705
H      0.71441374     1.80677177    -0.39455640
H     -0.96276149    -0.36764313     0.17055413
H      1.62218197    -1.28681743    -3.06785753
H      1.90152248    -0.00209339     1.15874438
H      0.83152668     0.54074284     3.33133821
H     -0.77152694     0.39620169     2.57838331
H      0.93474085    -1.92784964     3.64317309
H     -0.70472771    -2.07945409     2.95745563
      16
Molecule      13177 -1560.37132073   OC(C#C)C1COC1
O     -0.30680314     1.35252138     0.08833874
C     -0.04514849    -0.04493091     0.01443724
C      0.73104776    -0.38940888    -1.18074612
C      1.41102257    -0.64469721    -2.13889026
C      0.63933532    -0.58515446     1.28024222
C      1.95552085     0.09192148     1.71908667
O      1.37224789     0.52779162     2.95997750
C      0.09715013    -0.06316983     2.62928312
H      0.51736266     1.82011086    -0.08552846
H     -1.03768693    -0.50791398    -0.05828426
H      1.99209260    -0.87615390    -2.99754359
H      0.70521453    -1.67285855     1.20781847
H      2.80889699    -0.57879134     1.87322855
H      2.28828537     0.93598054     1.09844273
H     -0.69268814     0.69087616     2.54509318
H     -0.19860588    -0.83148141     3.35345648
      17
Molecule      13178 -1668.57403349   OC(C#N)C1CCC1
O     -0.14888046     1.37902165     0.02298156
C      0.06814915    -0.01840458    -0.05020259
C      0.83474902    -0.37943970    -1.26381094
N      1.46800913    -0.64622451    -2.19311586
C      0.74388319    -0.58333532     1.19867508
C     -0.02477262    -0.45991075     2.54216402
C      0.45596107    -1.89318609     2.89988463
C      0.78313844    -2.12450863     1.39852743
H      0.70934368     1.81363827     0.09004507
H     -0.93166002    -0.45842063    -0.14470025
H      1.75123948    -0.15815141     1.28019550
H      0.25329120     0.35765604     3.20969554
H     -1.10597803    -0.41826571     2.37775072
H      1.36028284    -1.87772900     3.51414907
H     -0.26694913    -2.56546976     3.36609157
H     -0.04270892    -2.61615205     0.87393891
H      1.70972999    -2.64207740     1.14489370
      15
Molecule      13179 -1478.87917603   OC(C#N)C1CCO1
O     -0.10092397     1.41547013    -0.06640626
C      0.03178639     0.01234805     0.05794448
C      0.59363433    -0.59269965    -1.16494422
N      1.06988281    -1.02168288    -2.12621842
C      0.87146222    -0.36538943     1.28885130
C      0.23010627    -0.04426109     2.65260386
C      0.25558846    -1.57422106     2.85555755
O      0.84084143    -1.77814537     1.54538633
H      0.75341078     1.78190332    -0.32313801
H     -0.98183930    -0.37801955     0.19818245
H      1.89828980     0.00202546     1.15025197
H      0.85223529     0.53324310     3.33626954
H     -0.75839872     0.41391885     2.59500848
H      0.91638760    -1.93556214     3.65100115
H     -0.71751785    -2.06916344     2.94657969
      15
Molecule      13180 -1476.65528247   OC(C#N)C1COC1
O     -0.26334470     1.31356293     0.04738513
C      0.02245027    -0.07095053     0.00066957
C      0.69503645    -0.44215235    -1.26277199
N      1.25703962    -0.71400244    -2.23522046
C      0.84260753    -0.54590808     1.20383882
C      0.06889962    -0.48789969     2.53685540
O     -0.06123558    -1.92458264     2.56662548
C      0.83163467    -2.07175400     1.44413163
H      0.56523324     1.79968796    -0.03864932
H     -0.95406820    -0.56896584     0.02041183
H      1.82674671    -0.07070791     1.19321337
H      0.65236728    -0.11070857     3.38601874
H     -0.90007234     0.02252061     2.51166500
H      0.40291141    -2.69172586     0.64755925
H      1.80110503    -2.49217975     1.73808184
      20
Molecule      13181 -1914.56402044   CC(C=O)C1CCC1
C      0.02399885     1.52803232    -0.08296221
C      0.05967899    -0.00458429     0.03869488
C      0.73578241    -0.40318917     1.33495224
O      1.68390246    -1.13867574     1.43298148
C     -1.35081852    -0.60663587     0.00719226
C     -2.18231991    -0.49224361    -1.30434376
C     -2.69760502    -1.93578680    -1.05468058
C     -1.51409115    -2.15203399    -0.07432865
H      1.03268529     1.94937514    -0.12885601
H     -0.50997999     1.82749678    -0.98939544
H     -0.49227923     1.97965436     0.77208912
H      0.65103455    -0.43471307    -0.77791127
H      0.26284609     0.04473570     2.24367129
H     -1.93334045    -0.21221006     0.84972637
H     -2.91930739     0.31126725    -1.37417339
H     -1.52998436    -0.44381952    -2.18262727
H     -3.66033825    -1.93776317    -0.53588177
H     -2.76884757    -2.60171752    -1.91733626
H     -0.65417519    -2.61490812    -0.56856740
H     -1.70902730    -2.69356560     0.85428776
      18
Molecule      13182 -1726.87593826   CC(C=O)C1CCO1
C     -0.03959400     1.58950246    -0.02599951
C     -0.00047112     0.05733525     0.02628120
C     -1.40902389    -0.52265796     0.01676066
O     -1.70363784    -1.59759375     0.47621734
C      0.79756185    -0.51174701    -1.15618380
C      0.89259120    -2.04094617    -1.34842547
C      0.25747441    -1.76243239    -2.72524328
O      0.09066712    -0.35874800    -2.41283638
H      0.96900129     2.00612035     0.04906862
H     -0.47430172     1.92815028    -0.97185518
H     -0.63640114     2.00426900     0.79240995
H      0.48731501    -0.29285377     0.94465069
H     -2.17743128     0.12075224    -0.46642950
H      1.77161297    -0.00233320    -1.19578638
H      1.90176531    -2.45436154    -1.35523926
H      0.26238028    -2.61184609    -0.66649372
H      0.92269492    -1.90663398    -3.58540231
H     -0.70235346    -2.24916522    -2.92906688
      18
Molecule      13183 -1723.10837141   CC(C=O)C1COC1
C     -0.16260335     1.54035286     0.04428558
C     -0.02520824     0.01242276    -0.02696545
C      0.67455923    -0.40010965    -1.30876387
O      0.30987573    -1.28113516    -2.04356840
C      0.78027308    -0.53893194     1.15930282
C      0.08813104    -0.51429203     2.54366242
O      0.14000883    -1.94840645     2.64816233
C      0.77900464    -2.07279105     1.36078711
H      0.81704701     2.02743269    -0.02124879
H     -0.78493922     1.92347293    -0.76982152
H     -0.62248295     1.84432074     0.98922955
H     -1.01275119    -0.46277130    -0.03351607
H      1.60817603     0.17505291    -1.52254372
H      1.78138179    -0.09713502     1.16846252
H      0.64507284    -0.02075732     3.34962478
H     -0.94412280    -0.13828818     2.54431718
H      0.16635641    -2.63509559     0.64537339
H      1.76455126    -2.54756751     1.43603127
      19
Molecule      13184 -1787.58559686   CC(C=O)N1CCC1
C      0.63622353    -0.39454535     1.31788861
C     -0.06892292     0.00014955     0.01040908
C     -0.08235755     1.52181575    -0.06998124
O     -1.02363833     2.21721998     0.20807183
N      0.64820831    -0.51962246    -1.13568411
C      0.01656566    -0.42445866    -2.47205797
C      0.63053240    -1.79953071    -2.82153093
C      0.81143985    -1.98243090    -1.29533666
H      0.68932273    -1.48325248     1.40885075
H      1.65749595    -0.00125642     1.33983952
H      0.08675843    -0.00605837     2.17918597
H     -1.12090128    -0.33972400     0.04631105
H      0.89445981     1.95069594    -0.39283930
H     -1.08433986    -0.46053268    -2.42865037
H      0.31634220     0.44580079    -3.06476373
H     -0.00933266    -2.51575363    -3.33673669
H      1.58187273    -1.71373311    -3.34912308
H      1.76071567    -2.38652754    -0.93018521
H     -0.01527772    -2.56124563    -0.85179357
      19
Molecule      13185 -1807.70857051   CN(C=O)C1CCC1
C     -0.14848354    -0.37062129     1.47968318
N     -0.05077568     0.06903257     0.09717999
C      0.15172665     1.39749602    -0.15754685
O      0.26301503     2.27224672     0.67523253
C     -0.16702246    -0.87941074    -0.98539236
C      0.76521300    -2.12272060    -1.07191648
C     -0.42885217    -2.89829300    -1.69276784
C     -1.38865325    -1.83762203    -1.08717422
H     -1.13554156    -0.79305689     1.69673889
H      0.61153333    -1.12375563     1.71208346
H      0.00986082     0.50486150     2.10923234
H      0.20609014     1.59866351    -1.24542726
H     -0.08366582    -0.30791563    -1.91495361
H      1.68585530    -2.02319241    -1.65132114
H      1.01535098    -2.51130317    -0.08109681
H     -0.41575307    -2.85854964    -2.78529100
H     -0.56856964    -3.93532775    -1.38388449
H     -1.74239010    -2.14631386    -0.09977779
H     -2.24480980    -1.50395499    -1.67781481
      17
Molecule      13186 -1613.14549459   CN(C=O)C1COC1
C      0.13341549     1.47725447    -0.05245756
N     -0.01460540     0.03236218     0.05048337
C     -0.11346322    -0.54709583     1.28454904
O     -0.08797740     0.04477337     2.34404177
C     -0.05694804    -0.75942332    -1.16225960
C      0.86327039    -2.00520368    -1.27240476
O     -0.27073462    -2.89089922    -1.34630229
C     -1.20280264    -1.79221937    -1.33958406
H      1.06994428     1.74185952    -0.55667045
H     -0.70065094     1.91982178    -0.60912458
H      0.14380792     1.88021641     0.95990143
H     -0.22259471    -1.64571835     1.22080435
H      0.04156477    -0.06871708    -1.99934649
H      1.47958648    -2.04852046    -2.17918529
H      1.49378719    -2.20204597    -0.39806222
H     -1.91493827    -1.85059037    -0.50877082
H     -1.75552511    -1.71514126    -2.28432238
      18
Molecule      13187 -1731.56029645   OC(C=O)C1CCC1
O     -0.24861826     1.37769890    -0.00925116
C     -0.03939532    -0.00913134    -0.01607326
C      0.74596850    -0.41214814    -1.24574081
O      1.13610181     0.40065817    -2.04980049
C      0.67656178    -0.48692960     1.25540740
C      2.00349259     0.21082201     1.66678408
C      1.51859451     0.17333733     3.14085027
C      0.07316105    -0.06061164     2.62309799
H      0.18184883     1.70993051    -0.81304483
H     -1.00864369    -0.54003615    -0.07638004
H      0.95159407    -1.49580932    -1.36515691
H      0.79822797    -1.57549296     1.20710402
H      2.94225294    -0.29154645     1.42103984
H      2.03052829     1.23233762     1.27955300
H      1.90610578    -0.69924515     3.67462922
H      1.69602323     1.06095317     3.75191903
H     -0.47518240     0.87908601     2.52368863
H     -0.55148796    -0.78723828     3.14823298
      16
Molecule      13188 -1542.80482066   OC(C=O)C1CCO1
O     -0.03395040     1.48794019     0.02109161
C      0.03601940     0.09261349     0.09697503
C      0.66436502    -0.48216859    -1.15664565
O      1.02305874     0.23716324    -2.05975048
C      0.84142628    -0.33300594     1.33487387
C      0.16158535    -0.13203256     2.70399976
C      0.23567940    -1.67064244     2.80274120
O      0.84711059    -1.76768548     1.49381523
H      0.34935095     1.71784657    -0.84147076
H     -0.97091973    -0.35351062     0.18702320
H      0.78125511    -1.58056268    -1.19107785
H      1.85737695     0.07547518     1.25812726
H      0.74708804     0.41815285     3.44047350
H     -0.84282304     0.29086112     2.65426577
H      0.89500115    -2.06397773     3.58493192
H     -0.72162311    -2.20246787     2.84411189
      16
Molecule      13189 -1539.53110376   OC(C=O)C1COC1
O     -0.19214721     1.41422877     0.12100228
C     -0.03945438     0.02666938     0.01328864
C      0.73092888    -0.32276207    -1.24478653
O      1.15227312     0.53009424    -1.98812154
C      0.65534950    -0.56668585     1.24600831
C      1.97259658     0.09100824     1.71673463
O      1.42733856     0.34244969     3.02554186
C      0.12217257    -0.12096752     2.62744760
H      0.24697482     1.79031952    -0.65850828
H     -1.02795765    -0.46169775    -0.08230523
H      0.89218551    -1.40231181    -1.44196030
H      0.72287511    -1.65338547     1.14203214
H      2.85643581    -0.55630609     1.75454247
H      2.22212992     1.02115161     1.19184606
H     -0.60627072     0.69659833     2.58381908
H     -0.25222803    -0.91548502     3.28337103
      20
Molecule      13190 -1922.62877214   CCC(=O)C1CCC1
C     -0.39074363     1.45738145     0.18461175
C     -0.09730058    -0.01536196    -0.08660759
C      0.74737226    -0.25871987    -1.32954775
O      1.21891704     0.65360435    -1.97352419
C      0.93363771    -1.70370818    -1.74749961
C     -0.02989717    -2.20603763    -2.88231149
C      1.17717373    -2.93057993    -3.53312894
C      2.12424558    -2.04623397    -2.68069988
H      0.53774136     2.02477119     0.28427737
H     -0.95368114     1.90202867    -0.64045790
H     -0.97253052     1.57575096     1.10306635
H      0.43443792    -0.47582172     0.75902041
H     -1.02225392    -0.60089657    -0.18616281
H      0.87518930    -2.36714060    -0.87930224
H     -0.88935661    -2.80699591    -2.57702223
H     -0.37873374    -1.36899360    -3.49329857
H      1.22294687    -3.98281121    -3.23826778
H      1.27022919    -2.87105500    -4.61982491
H      2.44313584    -1.14648535    -3.21177961
H      2.99455914    -2.52226601    -2.22371808
      18
Molecule      13191 -1733.01862845   CCC(=O)C1CCO1
C      0.64554072     1.52122061     0.20992805
C      0.88027851     0.08292466    -0.24186600
C     -0.15101098    -0.41269195    -1.23580773
O     -1.05874664     0.26975472    -1.65530303
C     -0.02344597    -1.86310337    -1.69481023
C     -0.11269249    -2.12678631    -3.21176020
C      1.30464454    -2.71164486    -3.04186122
O      1.31901401    -2.39316754    -1.62950061
H      0.65906975     2.20495783    -0.64284288
H     -0.32951335     1.62720602     0.69289831
H      1.41817594     1.83493412     0.91719055
H      1.86605263    -0.05131703    -0.70433885
H      0.88776174    -0.61564145     0.60694969
H     -0.71801699    -2.46079605    -1.08451034
H     -0.88325750    -2.83197124    -3.52270262
H     -0.18823401    -1.22177687    -3.81499227
H      1.39243120    -3.79105814    -3.21043500
H      2.10954276    -2.19954022    -3.58148971
      18
Molecule      13192 -1730.74892670   CCC(=O)C1COC1
C     -0.43872066     1.47659886    -0.11083779
C     -0.11330033    -0.01180020    -0.20023509
C      0.84213159    -0.36564046    -1.33079820
O      1.37555623     0.47872915    -2.01451591
C      1.06112993    -1.84950479    -1.57197585
C      0.06296028    -2.49947122    -2.57802393
O      1.12362669    -2.83873963    -3.48081391
C      2.11856749    -2.23736972    -2.62124314
H      0.47310023     2.06552805     0.01311845
H     -0.92800048     1.82554063    -1.02407789
H     -1.10210130     1.67794616     0.73471230
H      0.34295222    -0.37440353     0.73252260
H     -1.02291105    -0.61742728    -0.31945107
H      1.12228028    -2.38646340    -0.62274939
H     -0.46838667    -3.38326016    -2.20434862
H     -0.66211028    -1.80949443    -3.02969598
H      2.60548688    -1.37778521    -3.09190760
H      2.86902178    -2.96558841    -2.29380237
      19
Molecule      13193 -1812.98906269   CCC(=O)N1CCC1
C     -0.20158984     1.50830084     0.05366454
C      0.04387093     0.00116639     0.04099530
C      0.79747475    -0.47295979     1.28234626
O      1.22202854     0.28131957     2.14306979
N      0.96889864    -1.81663632     1.37280860
C      0.69147688    -2.95883033     0.49942229
C      1.43428747    -3.86174397     1.52727726
C      1.70932701    -2.58286292     2.37326655
H      0.74261797     2.05255834     0.12712529
H     -0.71952116     1.82323039    -0.85684443
H     -0.80747297     1.79640427     0.91631409
H     -0.90243967    -0.55049038    -0.03163597
H      0.62207727    -0.29045493    -0.84646920
H     -0.37479200    -3.17538469     0.36363894
H      1.16111890    -2.89388239    -0.48970192
H      0.80098168    -4.60225631     2.01624373
H      2.32526491    -4.35530873     1.13887868
H      2.75980696    -2.28638169     2.46132500
H      1.25771370    -2.56091521     3.37025421
      19
Molecule      13194 -1814.62058731   CNC(=O)C1CCC1
C      0.25156949     1.43965912    -0.39697208
N      0.03796179     0.02010104    -0.19741505
C     -1.08140356    -0.48111084     0.40253585
O     -1.98572876     0.22816376     0.81591528
C     -1.13692835    -1.99134386     0.52743856
C     -1.46681322    -2.55352998     1.94414343
C     -2.43507414    -3.57112235     1.28740633
C     -2.44281033    -2.67680291     0.02070470
H      0.34718488     1.68497061    -1.46085333
H     -0.61800205     1.95598633     0.01131341
H      1.15148932     1.78663341     0.12351177
H      0.74198341    -0.62513491    -0.51364747
H     -0.24673729    -2.47016274     0.10642313
H     -0.63425220    -2.93919813     2.53713183
H     -2.00433424    -1.79682914     2.52022170
H     -1.95152804    -4.53519311     1.10383408
H     -3.39098865    -3.75195123     1.78403362
H     -3.26334529    -1.95585452     0.03907021
H     -2.40718826    -3.16314668    -0.95690623
      17
Molecule      13195 -1627.71438193   CNC(=O)C1CCO1
C     -0.34297155     1.35855702     0.98364335
N      0.03592978    -0.03722143     0.93313290
C      0.81991979    -0.55136235    -0.04413134
O      1.31343040     0.07901197    -0.96458461
C      1.06977964    -2.05063994     0.08774397
C      2.49755603    -2.45711688     0.51917417
C      1.79981736    -3.05726556     1.75614986
O      0.49416175    -2.65040766     1.27463260
H      0.11581340     1.85291430     0.12582269
H     -1.43056048     1.47882950     0.92684019
H      0.01240758     1.83670459     1.90345173
H     -0.29577834    -0.69331781     1.62457127
H      0.70611872    -2.53356272    -0.82616369
H      2.98907178    -3.17619245    -0.13590299
H      3.17179530    -1.62130658     0.70684456
H      1.86395461    -4.14575117     1.86019383
H      2.04097835    -2.59160813     2.71859668
      17
Molecule      13196 -1622.86310622   CNC(=O)C1COC1
C      0.07005706     1.48476395     0.20341074
N      0.13920832     0.04403121     0.05319730
C      0.20950607    -0.56644391    -1.16429436
O      0.21995652     0.04500929    -2.22000702
C      0.27538792    -2.08167248    -1.12765830
C     -0.68929873    -2.82195836    -2.08819281
O      0.39638756    -3.52157064    -2.72411744
C      1.36779957    -2.73069703    -2.01459675
H      0.08718330     1.91475918    -0.79857834
H     -0.85309775     1.78928288     0.70887264
H      0.92402577     1.86782534     0.77299418
H      0.13512763    -0.52953515     0.87978893
H      0.25666516    -2.47988703    -0.11046214
H     -1.40722207    -3.50675410    -1.62330307
H     -1.20528549    -2.14783285    -2.78123429
H      1.87026528    -2.01140385    -2.67121059
H      2.10848860    -3.35077652    -1.49752082
      18
Molecule      13197 -1698.35563289   CNC(=O)N1CCC1
C      0.07070946     1.41327894     0.08062554
N      0.06696701    -0.03480594    -0.00436806
C      0.66531701    -0.66909390    -1.07341906
O      1.06146316    -0.09109474    -2.07281072
N      0.77249037    -2.03663325    -0.92743414
C     -0.13365963    -2.95687764    -0.21713024
C      0.20784177    -4.04437922    -1.27181044
C      0.97197915    -2.94604574    -2.06408966
H      0.90923690     1.80036699     0.67506182
H      0.16409641     1.80085872    -0.93415312
H     -0.86496028     1.77147040     0.52098487
H      0.00774146    -0.54742598     0.86071550
H      0.15872856    -3.17744940     0.81629300
H     -1.18068768    -2.62789830    -0.22494807
H      0.84793886    -4.83979573    -0.88818465
H     -0.64681733    -4.48871153    -1.78194822
H      0.47379870    -2.59985408    -2.97572052
H      2.02128595    -3.15069563    -2.29504351
      18
Molecule      13198 -1748.43339856   COC(=O)C1CCC1
C      0.22245934     1.41829648     0.16896892
O      0.34154054    -0.00783385     0.09529610
C      0.29036791    -0.52636478    -1.15004160
O      0.15707883     0.14677823    -2.14396669
C      0.41323576    -2.02645240    -1.14090814
C     -0.70011705    -2.81912581    -1.89533376
C      0.39777263    -3.74039358    -2.48717371
C      1.44112764    -2.64858447    -2.13540452
H      1.02860854     1.90238976    -0.38818669
H     -0.73388935     1.74745751    -0.24553087
H      0.28607612     1.66811386     1.22819685
H      0.55404008    -2.38876490    -0.12181894
H     -1.48546832    -3.27235848    -1.28679063
H     -1.15491279    -2.18745227    -2.66227828
H      0.53634322    -4.64475313    -1.88778103
H      0.30294007    -4.02980580    -3.53589157
H      1.61054377    -1.96607100    -2.97168628
H      2.40247757    -2.96320360    -1.72373074
      17
Molecule      13199 -1623.30173534   COC(=O)C1CCN1
C     -0.15264040     1.37159992     0.18761072
O     -0.09152355    -0.05474875     0.05081882
C     -1.27915034    -0.68359106    -0.00683418
O     -2.34551440    -0.11958327     0.04340419
C     -1.09527749    -2.18423130    -0.14133509
C     -0.79225123    -2.89332761     1.21371145
C     -2.28199219    -3.31639590     1.19583694
N     -2.35855582    -2.93415142    -0.23993638
H      0.88238756     1.71154432     0.22065456
H     -0.67500550     1.81706079    -0.66272488
H     -0.67646803     1.64931797     1.10575843
H     -0.38073287    -2.37207797    -0.95061511
H     -0.09941935    -3.72735783     1.09578217
H     -0.45707870    -2.26070316     2.03617459
H     -2.50106592    -4.37134553     1.38789795
H     -2.90349694    -2.70044233     1.85751110
H     -3.14352553    -2.32860952    -0.46256761
      16
Molecule      13200 -1556.29941179   COC(=O)C1CCO1
C     -0.46627172     1.44089696    -0.52544695
O     -0.29323636     0.01675534    -0.52703397
C     -0.87180607    -0.63575489     0.49365126
O     -1.46593657    -0.09765998     1.39421837
C     -0.71560778    -2.14284572     0.32184280
C     -1.10417925    -2.98934454     1.54656639
C     -2.27003877    -3.47817366     0.66451236
O     -1.83033175    -2.65856876    -0.44679456
H      0.05266344     1.80402070    -1.41221482
H     -1.52764077     1.69713446    -0.56948980
H     -0.03554011     1.87873815     0.37853102
H      0.24142428    -2.36704347    -0.16113531
H     -0.37637777    -3.74888474     1.83232442
H     -1.39272132    -2.39473374     2.41246387
H     -2.26157464    -4.54220949     0.40227414
H     -3.27349701    -3.19773557     1.00276212
      16
Molecule      13201 -1556.39416572   COC(=O)C1COC1
C      0.11370541     1.43620685     0.03775939
O      0.32741534     0.01762187     0.03173200
C      0.26223785    -0.56828831    -1.17970828
O      0.04334208     0.03084861    -2.20394935
C      0.49194801    -2.05432535    -1.09056400
C     -0.55094290    -2.94413620    -1.81698592
O      0.46251671    -3.56138454    -2.62989197
C      1.46481924    -2.65332809    -2.13846334
H      0.86387041     1.94045971    -0.57636833
H     -0.87800704     1.67702850    -0.35305503
H      0.20053521     1.74479092     1.07937811
H      0.69701838    -2.35497240    -0.06465366
H     -1.07877532    -3.66991220    -1.18899697
H     -1.27063417    -2.37548374    -2.41747804
H      1.77952500    -1.93440954    -2.90375449
H      2.33767604    -3.17790246    -1.73519934
      17
Molecule      13202 -1634.17710195   COC(=O)N1CCC1
C     -0.09342953     1.31518346     0.00043856
O     -0.02704850    -0.11089669     0.05308973
C      0.61319891    -0.60408047     1.14560501
O      1.11355338     0.07279232     2.01788756
N      0.59733241    -1.95995448     1.12715330
C      0.39373489    -2.91079842     0.02846619
C      1.16326686    -3.97083163     0.86919573
C      1.43788730    -2.85654948     1.92204687
H      0.90815961     1.75313774    -0.01689874
H     -0.62702193     1.55303330    -0.92058530
H     -0.63236691     1.71277668     0.86457258
H     -0.65717225    -3.13097743    -0.18292800
H      0.88393960    -2.61254339    -0.90461425
H      0.53930801    -4.78651275     1.23569613
H      2.05018589    -4.38708334     0.39150738
H      2.47908047    -2.52353421     1.99212301
H      1.06116609    -3.04214527     2.93242007
      18
Molecule      13203 -1735.89952442   OCC(=O)C1CCC1
O      0.52653523     1.19523358    -0.10170455
C      0.19884912    -0.15967993    -0.09142318
C     -1.30088589    -0.37514447     0.03476512
O     -2.03280475     0.59514440     0.07373112
C     -1.81894258    -1.78462112     0.13362782
C     -2.48666037    -2.17657269     1.49850698
C     -3.60056108    -2.90766603     0.70609824
C     -3.17996416    -2.10518699    -0.55191027
H     -0.32770167     1.65538520    -0.05364427
H      0.53225944    -0.66713864    -1.01417152
H      0.69414250    -0.68982315     0.74029018
H     -1.03929093    -2.50210484    -0.13877082
H     -1.88013934    -2.75744073     2.19630843
H     -2.86562679    -1.28529354     2.00461250
H     -3.38802872    -3.97513700     0.59986421
H     -4.62707270    -2.79139875     1.05966050
H     -3.76077081    -1.18697949    -0.66524471
H     -3.14027885    -2.62986142    -1.50869923
      16
Molecule      13204 -1545.69701180   OCC(=O)C1CCO1
O     -0.30716591     1.34814821    -0.75900194
C     -0.85926270     0.06660174    -0.71545801
C     -0.73830582    -0.53075267     0.67402274
O     -0.21511145     0.10240332     1.56744741
C     -1.29348709    -1.91868426     0.91877985
C     -2.65766880    -1.98829834     1.65426040
C     -3.13376561    -2.72038985     0.38297968
O     -1.84669312    -2.54121336    -0.25592497
H      0.01842821     1.51603784     0.14001725
H     -1.92386559     0.07062233    -1.00024840
H     -0.37021905    -0.61922853    -1.42590985
H     -0.50316745    -2.52775287     1.37651826
H     -2.65871756    -2.56842837     2.57645318
H     -3.12356777    -1.01925804     1.83806398
H     -3.37210430    -3.78181193     0.51482687
H     -3.93881400    -2.23989425    -0.18327638
      16
Molecule      13205 -1543.41664239   OCC(=O)C1COC1
O      0.27164854     1.33367527     0.05458105
C      0.09506396    -0.04242847    -0.06862887
C     -1.36590877    -0.43748021     0.06194650
O     -2.20423535     0.42765683     0.21568033
C     -1.71475690    -1.90339073     0.01928644
C     -2.33402235    -2.48081516     1.32823073
O     -3.52450823    -2.89669333     0.64414089
C     -3.09175236    -2.27550191    -0.58145028
H     -0.62329548     1.69354582     0.16580297
H      0.45525357    -0.41498203    -1.04434630
H      0.67073938    -0.59453293     0.69468487
H     -0.88067642    -2.49705630    -0.35954622
H     -1.79146332    -3.32228305     1.77301110
H     -2.54038913    -1.72586066     2.09663139
H     -3.70313360    -1.40377913    -0.83861480
H     -3.07030342    -2.98246374    -1.41765790
      17
Molecule      13206 -1626.57858979   OCC(=O)N1CCC1
O      0.13059566     1.34897075    -0.31798448
C      0.08607493    -0.03249702    -0.12214671
C     -1.37355348    -0.48825155    -0.02793255
O     -2.27755564     0.33398360    -0.12481324
N     -1.59312351    -1.80052906     0.16137237
C     -0.72913062    -2.97631507     0.30683874
C     -2.01563601    -3.84079582     0.45403648
C     -2.85163991    -2.53652906     0.28942879
H     -0.80585570     1.61549875    -0.33557415
H      0.57833823    -0.57035238    -0.94920557
H      0.61409393    -0.32354592     0.80097156
H     -0.11556596    -3.19107827    -0.57537789
H     -0.07841709    -2.94574146     1.18803251
H     -2.15878553    -4.57652531    -0.33716939
H     -2.12232065    -4.33090064     1.42161882
H     -3.44645221    -2.23647181     1.15762737
H     -3.48202773    -2.48172208    -0.60345287
      22
Molecule      13207 -2033.50028267   CC(CO)C1CCC1
C      0.05115106     1.50696453     0.11380559
C     -0.07745170    -0.01872300     0.01543722
C     -1.54479442    -0.44734875    -0.02348234
O     -2.17019678    -0.02687353     1.18197733
C      0.67877479    -0.57495183    -1.18848017
C      2.22779982    -0.43049304    -1.23859818
C      2.30442468    -1.85052589    -1.86051851
C      0.86737977    -2.11422689    -1.33761443
H      1.09770049     1.81050434     0.21500351
H     -0.35072543     1.99024078    -0.78554694
H     -0.50398009     1.88503266     0.97505913
H      0.35640376    -0.46213164     0.92376760
H     -2.03449909     0.00477662    -0.90309103
H     -1.60985378    -1.54077065    -0.13757782
H     -3.09982656    -0.26752232     1.13862786
H      0.24537561    -0.16721121    -2.11169644
H      2.64850203     0.40185029    -1.80804263
H      2.65356726    -0.41003607    -0.22952551
H      2.33617053    -1.81232789    -2.95325430
H      3.10055985    -2.51443615    -1.51552111
H      0.87939721    -2.60632117    -0.35883288
H      0.17780706    -2.65749119    -1.98879054
      20
Molecule      13208 -1846.60474495   CC(CO)C1CCO1
C      0.06233432     1.60790781     0.06670473
C     -0.03524126     0.07801563     0.02063000
C      0.73808795    -0.57390262     1.16733461
O      2.10865098    -0.21841000     1.03471907
C     -1.48840317    -0.37703994     0.04402899
C     -2.34872907    -0.14644552    -1.21929144
C     -2.54372098    -1.67503736    -1.19063054
O     -1.63342182    -1.81566358    -0.08107783
H      1.10904987     1.91777722     0.07438942
H     -0.42857740     2.06801776    -0.79691907
H     -0.41275798     2.00382183     0.97262825
H      0.41408589    -0.28265644    -0.91447938
H      0.32960113    -0.22405988     2.13127156
H      0.59984603    -1.66251337     1.12021368
H      2.60130395    -0.66454043     1.72909651
H     -1.97200129    -0.02661944     0.96952015
H     -3.24683627     0.45912315    -1.09185944
H     -1.78400284     0.22335560    -2.07785770
H     -3.55693019    -2.00811889    -0.93070381
H     -2.20537162    -2.23134636    -2.07249565
      20
Molecule      13209 -1842.74054164   CC(CO)C1COC1
C     -0.17389957     1.48511531     0.02312821
C      0.04355497    -0.03190284    -0.04949695
C      0.77846648    -0.42331934    -1.33275532
O     -0.02338808    -0.04336015    -2.44094049
C      0.79346561    -0.55209003     1.17419296
C      0.07538588    -0.49821977     2.54269783
O      0.26145898    -1.91281370     2.75010835
C      0.82151796    -2.07751581     1.43276685
H      0.78539777     2.01344670     0.08638062
H     -0.69551002     1.83930108    -0.86833928
H     -0.76542911     1.76123667     0.90181687
H     -0.93910368    -0.52396094    -0.08422578
H      1.76021586     0.07972218    -1.35926709
H      0.96660872    -1.50919161    -1.33833657
H      0.45554409    -0.25325677    -3.24757976
H      1.79278142    -0.10573078     1.21650871
H      0.55097943     0.09840560     3.32977327
H     -0.98915040    -0.22968441     2.48826731
H      0.16036810    -2.66258237     0.77712774
H      1.80601874    -2.55932419     1.46280038
      24
Molecule      13210 -2221.71484529   CCC(C)C1CCC1
C      0.01289773     1.56528154    -0.09148350
C      0.08487522     0.03890573     0.02113687
C      0.69072096    -0.48570935     1.33684629
C     -0.16410276    -0.12401135     2.56043683
C      0.91556661    -1.99564982     1.26311729
C      1.94404541    -2.56814523     0.24325925
C      2.37641116    -3.60356032     1.31529493
C      1.71643275    -2.70482436     2.39463297
H      1.00366772     2.01712889     0.03329443
H     -0.36718582     1.86807698    -1.07241994
H     -0.64753303     2.00286062     0.66349308
H     -0.92148963    -0.38613176    -0.10045860
H      0.67907077    -0.34813790    -0.81604441
H      1.67862499    -0.01401763     1.46114785
H     -1.17282553    -0.54557846     2.46937618
H      0.27765552    -0.51855230     3.48098843
H     -0.26603744     0.95806578     2.68312011
H     -0.05169921    -2.49857780     1.12938798
H      1.56814578    -2.94661484    -0.71055996
H      2.74102779    -1.84459302     0.03800926
H      1.84451645    -4.55225914     1.19846229
H      3.44338690    -3.81707260     1.41444392
H      2.44340328    -2.02285303     2.84961344
H      1.15500156    -3.19430239     3.19437142
      22
Molecule      13211 -2033.75191396   CCC(C)C1CCO1
C     -0.13610758     1.53695976    -0.05570207
C      0.01199818     0.01599850     0.04768017
C      0.74461555    -0.48472894     1.31010016
C     -0.00161428    -0.11640315     2.59957787
C      0.98387515    -1.99091669     1.18278492
C      1.63382927    -2.79278217     2.33525142
C      0.34822987    -3.63991002     2.27870486
O     -0.23751913    -2.77069059     1.28860472
H      0.83805440     2.03592952     0.00721597
H     -0.58998987     1.81769282    -1.01142508
H     -0.76981864     1.94521431     0.73716564
H     -0.97585369    -0.45942202     0.00711528
H      0.55824745    -0.34495878    -0.83348408
H      1.74260337    -0.01865716     1.33176596
H     -0.98255930    -0.60011595     2.62152310
H      0.54845438    -0.42751425     3.49297437
H     -0.14931099     0.96363267     2.67688988
H      1.47004272    -2.18828050     0.21535425
H      2.56256722    -3.30829971     2.08635874
H      1.77280189    -2.23644304     3.26317770
H      0.48160788    -4.66042752     1.89662221
H     -0.25358475    -3.68152893     3.19417077
      22
Molecule      13212 -2031.10884408   CCC(C)C1COC1
C     -0.14585487     1.56007669    -0.02469294
C     -0.02097318     0.03420863    -0.08166868
C      0.82958353    -0.50164775    -1.24927260
C      2.29969433    -0.06832700    -1.15065149
C      0.72653301    -2.02460010    -1.32917081
C     -0.62553092    -2.64778229    -1.74872902
O     -0.01445685    -3.35450443    -2.84646586
C      1.26097204    -2.73080699    -2.59702597
H      0.81987734     2.04501859     0.14680373
H     -0.55598377     1.95802312    -0.95979529
H     -0.81366519     1.86667405     0.78638701
H      0.40081953    -0.33617357     0.86317841
H     -1.02754808    -0.39785613    -0.15255208
H      0.41399578    -0.09302733    -2.18361616
H      2.40621950     1.01962110    -1.17370277
H      2.75024886    -0.42861070    -0.21779713
H      2.88899673    -0.47105184    -1.98106302
H      1.12177205    -2.46849032    -0.40925732
H     -1.10091072    -3.33094939    -1.03491529
H     -1.37513225    -1.92225621    -2.09645129
H      1.54991854    -2.05160000    -3.41203850
H      2.05828642    -3.46992859    -2.45468839
      22
Molecule      13213 -2036.77650961   CCC(O)C1CCC1
C      0.01861905     1.58375641    -0.02907480
C     -0.02148583     0.05691022     0.06867026
C     -1.43924337    -0.51842711    -0.04410487
O     -2.06796453    -0.13495978    -1.26891574
C     -1.47555037    -2.03043171     0.13355015
C     -1.17856268    -2.63894472     1.53562517
C     -2.32344199    -3.65979146     1.29384869
C     -2.85896200    -2.73778574     0.16496870
H      1.04646059     1.95819137    -0.00510701
H     -0.45177210     1.92014125    -0.95667602
H     -0.52466956     2.04458818     0.80340532
H      0.59751380    -0.38608685    -0.72590366
H      0.41993423    -0.27423080     1.01706420
H     -2.06897218    -0.06148650     0.73239592
H     -1.57322174    -0.54540527    -1.98733447
H     -0.82729796    -2.49627614    -0.62224275
H     -0.17505008    -3.02867591     1.72245299
H     -1.42863540    -1.93205386     2.33443409
H     -1.94324407    -4.60679733     0.89988026
H     -2.99056092    -3.87879900     2.13082313
H     -3.63830020    -2.05866986     0.52454311
H     -3.21293513    -3.20839926    -0.75484700
      20
Molecule      13214 -1852.01387657   CCC(O)C1CCO1
C      0.08864535     1.54829169     0.12522755
C     -0.05607472     0.03581367    -0.05254214
C      0.72502080    -0.50263564    -1.26080524
O      2.10340168    -0.16367743    -1.19314649
C      0.57931743    -2.01637534    -1.39538831
C      1.37182236    -2.72876105    -2.51213908
C      2.01795634    -3.51768540    -1.35889493
O      1.36161873    -2.69039211    -0.36765926
H      1.14236192     1.82323292     0.21628770
H     -0.32209237     2.08817118    -0.73561479
H     -0.43900868     1.89415423     1.01913463
H      0.29643380    -0.48744910     0.84596567
H     -1.11394652    -0.23242129    -0.17170276
H      0.34446212    -0.03539522    -2.17981904
H      2.46947883    -0.74969906    -0.51633386
H     -0.47774574    -2.30914805    -1.33588213
H      0.78876431    -3.30379389    -3.23220109
H      2.06096349    -2.06212213    -3.03170225
H      1.69880788    -4.56409078    -1.27712408
H      3.10886175    -3.46907659    -1.27298313
      20
Molecule      13215 -1846.02994627   CCC(O)C1COC1
C     -0.03983429     1.58613057    -0.02766312
C     -0.03563882     0.05590634    -0.05412842
C      0.76349682    -0.52521424    -1.22642234
O      2.12281029    -0.08926933    -1.20935105
C      0.69286230    -2.04827085    -1.28752820
C     -0.62600652    -2.66869362    -1.80367506
O      0.01990146    -3.17758549    -2.98544292
C      1.30868163    -2.69437832    -2.54624865
H      0.98238871     1.97309004    -0.01317889
H     -0.53474520     1.99256264    -0.91644512
H     -0.56706693     1.96657815     0.85209115
H      0.38859734    -0.33558037     0.88273615
H     -1.06417416    -0.32392125    -0.10199212
H      0.36371028    -0.12077289    -2.16657608
H      2.51539151    -0.39033175    -0.38165960
H      1.04836944    -2.47261239    -0.34209684
H     -1.04748982    -3.47157496    -1.18559152
H     -1.42494384    -1.95440103    -2.04532437
H      1.75703847    -1.99228004    -3.25865139
H      2.01197096    -3.51677926    -2.36528038
      22
Molecule      13216 -2030.63632945   COC(C)C1CCC1
C     -0.12578574     1.50286066    -0.05280909
O     -0.07319306     0.11925227     0.19435298
C     -1.30691696    -0.57217335     0.02569544
C     -1.64317208    -0.77826575    -1.45525021
C     -1.19237730    -1.89577465     0.77404326
C      0.02003265    -2.82948258     0.48215139
C      0.09319944    -3.14214306     2.00133915
C     -0.76677713    -1.87770367     2.26841826
H      0.85134298     1.91521782     0.21267040
H     -0.32547631     1.74073941    -1.10807514
H     -0.89581346     1.99675045     0.56110309
H     -2.11045686     0.02347358     0.49549345
H     -2.59797027    -1.30357711    -1.55990169
H     -1.72960866     0.17305726    -1.98797611
H     -0.86549503    -1.37389914    -1.94332910
H     -2.13438603    -2.44153773     0.64996934
H     -0.13366986    -3.66649895    -0.20345577
H      0.88195674    -2.24740339     0.14778689
H     -0.44473702    -4.06104141     2.25312563
H      1.08376113    -3.18546957     2.46035300
H     -0.14511014    -1.00370618     2.47601079
H     -1.55559309    -1.94479370     3.02231380
      20
Molecule      13217 -1842.77756469   COC(C)C1CCO1
C      0.12006157     1.42636683     0.08877659
O     -0.07142503     0.03684643    -0.03502988
C      0.56370319    -0.55606056    -1.15828200
C      2.08206615    -0.66001567    -1.01281918
C     -0.07529233    -1.93362744    -1.29286384
C     -1.53472858    -1.99343949    -1.78609948
C     -0.95001992    -2.78381568    -2.97379762
O      0.39597038    -2.63186595    -2.46927802
H      1.16424390     1.69199984     0.30746316
H     -0.18695314     1.96214407    -0.82349775
H     -0.50350250     1.76411269     0.92059649
H      0.32325527     0.02317730    -2.06714226
H      2.33784581    -1.17049198    -0.07845441
H      2.48687749    -1.23547893    -1.84969167
H      2.56067412     0.32321009    -1.01222812
H      0.12256836    -2.51065191    -0.37905022
H     -2.23087094    -2.53759811    -1.14739711
H     -1.96280537    -1.02084764    -2.03489372
H     -1.24485498    -3.83905847    -3.02812702
H     -1.06699400    -2.33349393    -3.96670962
      20
Molecule      13218 -1839.55906863   COC(C)C1COC1
C      0.02762458     1.44337756    -0.00836387
O     -0.15334218     0.05580318    -0.16574007
C      0.65167360    -0.55022788    -1.16788272
C      2.10597490    -0.71637661    -0.71307232
C      0.01125179    -1.89042399    -1.51232278
C     -0.38850842    -2.83266923    -0.35142297
O     -1.75462598    -2.88541364    -0.80962958
C     -1.49692470    -1.91362720    -1.84319687
H      1.02287602     1.70066235     0.38196309
H     -0.11923545     1.98175060    -0.95789758
H     -0.72291441     1.78482332     0.70884046
H      0.63171260     0.08399730    -2.07248445
H      2.15790121    -1.34953966     0.17836664
H      2.70374956    -1.18101909    -1.50361950
H      2.56572613     0.24631272    -0.47355849
H      0.62104895    -2.38619364    -2.27190618
H      0.07953378    -3.82427109    -0.34293946
H     -0.30920469    -2.38168620     0.64447150
H     -2.01233482    -0.96553684    -1.64990894
H     -1.77394505    -2.28711950    -2.83653648
      20
Molecule      13219 -1849.70150418   OCC(O)C1CCC1
O      0.13741441     1.41050085    -0.13305031
C      0.09265481     0.01346918     0.05784840
C     -1.34803038    -0.50126792    -0.00165192
O     -1.95953334    -0.02182908    -1.20930861
C     -1.46177448    -2.00870085     0.13088135
C     -1.14772841    -2.66826755     1.50657024
C     -2.34971510    -3.62455126     1.27967695
C     -2.87873084    -2.64542405     0.19655000
H     -0.51329368     1.58936970    -0.82510362
H      0.69341098    -0.51803470    -0.70463636
H      0.54004963    -0.20383457     1.03402412
H     -1.92124223    -0.01668520     0.79878102
H     -1.59733520    -0.53510418    -1.94154468
H     -0.86581680    -2.48839269    -0.65839229
H     -0.15858799    -3.11036568     1.64609274
H     -1.33440729    -1.97116192     2.33035122
H     -2.03176481    -4.57714860     0.84639100
H     -2.99713015    -3.83377696     2.13404950
H     -3.60792914    -1.93848876     0.60393648
H     -3.28918816    -3.07153321    -0.72153381
      18
Molecule      13220 -1664.71171271   OCC(O)C1CCO1
O      0.09199695     1.40019287    -0.16967427
C      0.07809349     0.01753257     0.11099117
C     -1.35236271    -0.53165264     0.05168854
O     -1.95237013    -0.14306985    -1.18173129
C     -1.40532958    -2.04569973     0.20371118
C     -2.77913551    -2.74351572     0.11103329
C     -2.14720659    -3.52470918    -1.05561347
O     -0.96075160    -2.69155701    -1.02403244
H     -0.52060323     1.51216341    -0.90865113
H      0.70855324    -0.54918494    -0.59568078
H      0.49711826    -0.12104829     1.11425949
H     -1.94932946    -0.06354108     0.84418263
H     -1.60414413    -0.77141463    -1.83187442
H     -0.79505608    -2.36846646     1.05830139
H     -3.09254906    -3.32296412     0.97971553
H     -3.57689552    -2.06539711    -0.19486555
H     -1.90178863    -4.56992226    -0.83201797
H     -2.65463580    -3.47462345    -2.02452097
      18
Molecule      13221 -1656.53024426   OCC(O)C1COC1
O      0.48380090     0.22825644     0.89713643
C     -0.11451402     0.19154754    -0.38900888
C     -1.47119992    -0.52678780    -0.41071913
O     -2.02344297    -0.47737354    -1.72343950
C     -1.39213214    -1.95662465     0.10509971
C     -1.28128034    -2.19955887     1.62697968
O     -2.47701622    -3.00569433     1.63106366
C     -2.72208659    -2.72934404     0.23623739
H     -0.00924427     0.85372653     1.43739604
H     -0.23717824     1.19546948    -0.81895182
H      0.58988396    -0.35425206    -1.03059304
H     -2.18268766     0.03644844     0.20966594
H     -1.45742592    -1.00155661    -2.30173283
H     -0.63425319    -2.50747031    -0.46405630
H     -0.40202010    -2.75524339     1.96940418
H     -1.39096839    -1.30082926     2.24658675
H     -3.62004414    -2.11582420     0.08470847
H     -2.81826488    -3.64776348    -0.35448467
      16
Molecule      13222 -1669.01266261   C#CC#CC1CCC1
C     -0.28486851    -3.88063050    -0.40004693
C     -0.18009207    -2.68528462    -0.26030767
C     -0.06227388    -1.33940595    -0.10364582
C      0.04366785    -0.14041817     0.03732452
C      0.18467505     1.28401510     0.22208729
C     -0.01964656     1.89485879     1.65016447
C      1.15141091     2.86847667     1.35673473
C      1.61734195     1.91785670     0.22331735
H     -0.37781318    -4.93088225    -0.52263573
H     -0.44935238     1.81572780    -0.49674513
H     -1.00324187     2.31382892     1.87099138
H      0.23845805     1.16564167     2.42163218
H      0.79445685     3.82420503     0.96261354
H      1.85493439     3.06759568     2.16709157
H      2.35792463     1.19540860     0.57423389
H      1.96355626     2.35551433    -0.71495263
      14
Molecule      13223 -1477.08575397   C#CC#CC1CCO1
C     -0.16630974    -3.88013087    -0.20618057
C     -0.08872961    -2.67727829    -0.13299643
C     -0.00340455    -1.32253443    -0.05107183
C      0.07531756    -0.11685079     0.02773234
C      0.15269901     1.32857845     0.11866448
C     -0.18571762     1.98011177     1.49099790
C      1.25549208     2.52024458     1.42784805
O      1.51007617     1.83610266     0.18027551
H     -0.23164366    -4.93790880    -0.27117336
H     -0.38806044     1.77752850    -0.72575348
H     -0.98267629     2.72329276     1.46088742
H     -0.38015145     1.26380207     2.28859581
H      1.34767402     3.60734652     1.31935842
H      1.93047176     2.18157344     2.22158767
      14
Molecule      13224 -1476.89750113   C#CC#CC1COC1
C     -0.05341235    -3.83700687    -0.13561839
C     -0.03102469    -2.63050712    -0.08733277
C     -0.00672924    -1.27166362    -0.03404895
C      0.01644074    -0.06174973     0.01506527
C      0.05029708     1.37832353     0.08048884
C     -0.10101155     2.07509373     1.46545353
O      1.07790285     2.86659304     1.23813148
C      1.42946882     2.10242604     0.07175416
H     -0.07253135    -4.89772377    -0.17739573
H     -0.63057239     1.81025509    -0.65872485
H     -0.99606561     2.69018375     1.60321573
H      0.01293354     1.39166293     2.31568106
H      2.27856182     1.43212161     0.25253262
H      1.63798079     2.73722416    -0.79542014
      15
Molecule      13225 -1582.64727937   N#CC#CC1CCC1
N     -0.40266386    -3.79263809    -0.53159270
C     -0.27929979    -2.64813636    -0.37113118
C     -0.13430012    -1.30494880    -0.18233924
C     -0.00704537    -0.11307962    -0.01649129
C      0.16549920     1.30103836     0.20445578
C     -0.01853568     1.87153470     1.65223302
C      1.17936057     2.81987705     1.38475289
C      1.61478377     1.89666279     0.21687674
H     -0.46113027     1.86008860    -0.49880982
H     -0.99015216     2.31068629     1.88435473
H      0.21829289     1.11240749     2.40101414
H      0.84924449     3.79860418     1.02624206
H      1.89159230     2.96819950     2.19779571
H      2.34006749     1.14506469     0.53641871
H      1.96201591     2.35610755    -0.71000629
      13
Molecule      13226 -1389.51680757   N#CC#CC1CCO1
N     -0.20690499    -3.82226198    -0.22934449
C     -0.12574483    -2.66554661    -0.15877269
C     -0.03458169    -1.30620491    -0.07368488
C      0.04452934    -0.10287223     0.00549607
C      0.13231520     1.34457745     0.10484779
C     -0.18740114     1.97709535     1.49010606
C      1.27157814     2.47074437     1.43764695
O      1.49232210     1.82881843     0.15803440
H     -0.41576249     1.79584501    -0.73291440
H     -0.95673108     2.74850217     1.46579450
H     -0.41238809     1.25726958     2.27619072
H      1.40410030     3.55595820     1.37065979
H      1.93852642     2.07250632     2.20949967
      13
Molecule      13227 -1389.61971912   N#CC#CC1COC1
N     -0.08099784    -3.78737045    -0.16509581
C     -0.05422866    -2.62698043    -0.11282654
C     -0.02314604    -1.26398809    -0.05206208
C      0.00269658    -0.05624448    -0.00008699
C      0.04529438     1.38174183     0.07471319
C     -0.09911537     2.06288118     1.46922526
O      1.09517013     2.83287057     1.25708337
C      1.43375403     2.09001637     0.07482213
H     -0.63356129     1.81762301    -0.66307090
H     -0.98423920     2.69193014     1.60459016
H     -0.00502071     1.36810128     2.31225370
H      2.27746489     1.40850275     0.23594667
H      1.63969724     2.73838015    -0.78231448
      15
Molecule      13228 -1512.66365833   C#CCN=C1CCO1
C     -1.55314844    -0.25755112    -0.75470457
C     -0.62910275     0.36369070    -0.30391914
C      0.50229226     1.10552746     0.24921235
N      0.70033312     2.38058619    -0.45102869
C      1.77086239     2.54947635    -1.07584944
C      2.35774343     3.67104867    -1.90552403
C      3.55241336     2.70705166    -2.05612136
O      2.86565221     1.71394877    -1.23388273
H     -2.37172398    -0.80437376    -1.15208535
H      0.29409543     1.33552354     1.30199042
H      1.39689687     0.46862540     0.23050949
H      1.80569260     3.89882021    -2.81854930
H      2.55121342     4.59371116    -1.35637135
H      3.73891057     2.31860895    -3.05992407
H      4.48973456     3.01819107    -1.58908130
      14
Molecule      13229 -1430.81132320   N#CCN=C1CCO1
N      0.31613283    -1.12178892     0.81472466
C      0.22590000    -0.00792700     0.52288468
C      0.09317140     1.40374858     0.14070254
N      1.39844352     2.06127747     0.12572139
C      1.81044480     2.51101119    -0.96991898
C      3.05806306     3.23442431    -1.42285582
C      2.37107263     3.19758385    -2.80392628
O      1.22442554     2.49970638    -2.21849047
H     -0.43742091     1.45084819    -0.81893466
H     -0.53731564     1.89536175     0.89102617
H      3.19918007     4.22223483    -0.98217544
H      3.97813635     2.65636237    -1.32714816
H      2.06584560     4.15880158    -3.22234860
H      2.84832775     2.58103316    -3.56810256
      20
Molecule      13230 -1939.02684958   C#CCCC1CCC1
C     -0.07240158    -1.23071643    -0.08531225
C     -0.05431762    -0.03167154     0.00010493
C      0.00246695     1.42154196     0.09655716
C      1.41945157     1.99028116    -0.12999344
C      1.46528786     3.50690247    -0.01490916
C      1.25192565     4.17657840     1.37579496
C      2.35666185     5.20316388     1.00754464
C      2.84261413     4.22474042    -0.09526259
H     -0.10105914    -2.28924704    -0.15885348
H     -0.68765566     1.86335114    -0.63468262
H     -0.36192360     1.73595555     1.08328566
H      2.10390523     1.54290540     0.60129533
H      1.77474711     1.67792435    -1.11952246
H      0.77667038     3.95280232    -0.74405563
H      0.25715726     4.55922962     1.61762897
H      1.57459400     3.51295600     2.18575472
H      1.93323809     6.11669659     0.58019483
H      3.06826383     5.48457334     1.78711127
H      3.64634680     3.57576810     0.26869665
H      3.14512237     4.64261236    -1.05876511
      18
Molecule      13231 -1751.99827985   C#CCCC1CCO1
C     -0.00032655    -1.18969589    -0.17481990
C     -0.00189170     0.01104650    -0.11702213
C      0.02986426     1.46569974    -0.04087294
C      1.45058953     2.02653538     0.17376187
C      1.45152538     3.54363356     0.22044671
C      2.80528785     4.27836736     0.09589732
C      2.17097194     4.93605943    -1.14570034
O      0.97904102     4.13244685    -1.01830955
H     -0.01403673    -2.24974711    -0.22956207
H     -0.37782012     1.89844959    -0.96191843
H     -0.62435511     1.80431003     0.77366181
H      1.86907706     1.63655384     1.10952838
H      2.10046257     1.68719489    -0.64042431
H      0.83767995     3.89409241     1.06420496
H      3.06766318     4.94744286     0.91630760
H      3.65031122     3.62001761    -0.11669920
H      1.95216267     6.00656262    -1.04339807
H      2.67783049     4.76942866    -2.10313593
      18
Molecule      13232 -1747.98284676   C#CCCC1COC1
C      0.02295649    -1.23524356     0.04530432
C     -0.00039655    -0.03374121     0.06812858
C      0.00670452     1.42346017     0.09124186
C      1.41168494     2.02354488    -0.12655517
C      1.40776216     3.54586649    -0.08524761
C      1.25231495     4.22641544     1.29671119
O      2.53184950     4.87768129     1.17434904
C      2.78181988     4.25388651    -0.10101334
H      0.03066677    -2.29674278     0.02737566
H     -0.67543994     1.80552280    -0.67991539
H     -0.39616437     1.77350568     1.05109220
H      2.09157960     1.63379102     0.64052202
H      1.80045636     1.67876580    -1.09194336
H      0.71563948     3.94247348    -0.83432063
H      0.43248888     4.94800269     1.39720624
H      1.22329008     3.53647786     2.15201010
H      3.64921781     3.58040988    -0.06672281
H      2.93828153     4.99264974    -0.89643366
      17
Molecule      13233 -1621.73045163   C#CCNC1COC1
C      0.17930247    -0.23333041     1.25091422
C      0.03363475     0.53203936     0.33441038
C     -0.10679187     1.46834470    -0.79029805
N      1.02808945     2.36113245    -1.02735790
C      1.32097271     3.28894170     0.03920133
C      2.15749490     2.89707384     1.29337388
O      3.04281630     4.01679352     1.08055876
C      2.47156308     4.28309611    -0.21430802
H      0.30067801    -0.91014163     2.06040734
H     -0.28986129     0.89997802    -1.70969938
H     -0.99746281     2.08997887    -0.63361985
H      1.85352225     1.81313523    -1.25146523
H      0.39036716     3.79352632     0.31555568
H      1.66564756     2.93835159     2.27096958
H      2.67555597     1.93332834     1.19157726
H      3.13643336     3.97328135    -1.03474997
H      2.21112752     5.33869151    -0.34869989
      18
Molecule      13234 -1746.47745154   C#CCOC1CCC1
C     -0.45352791    -1.10081415    -0.25862743
C     -0.20559316     0.05222024    -0.03324303
C      0.06452849     1.45421040     0.25740208
O      1.31403119     1.83127161    -0.29138338
C      1.62201069     3.18353174    -0.06592417
C      2.10304048     3.63177364     1.34548310
C      3.18065500     4.49559263     0.63209925
C      2.97808908     3.62936972    -0.64229662
H     -0.66638303    -2.12095929    -0.46268703
H     -0.74264801     2.08130418    -0.15939650
H      0.05436279     1.61220171     1.34841296
H      0.79916968     3.82563691    -0.42007819
H      1.39260450     4.13281875     2.00705329
H      2.55289758     2.78434105     1.87145779
H      2.84500174     5.52555503     0.48454468
H      4.17910854     4.51663221     1.07210292
H      3.66343726     2.77770561    -0.66296176
H      2.98414346     4.11872699    -1.61822527
      16
Molecule      13235 -1554.00586468   C#CCOC1COC1
C     -0.10705597    -1.16752933    -0.11471613
C     -0.00430756     0.01850021     0.04032438
C      0.08873731     1.45710831     0.24441639
O      1.32374220     1.93810910    -0.26200642
C      1.46064368     3.32745119    -0.13484145
C      1.92708947     3.89300912     1.23101001
O      3.09097971     4.48446841     0.61884013
C      2.81183747     3.84680243    -0.64549625
H     -0.19142823    -2.21680424    -0.25551621
H     -0.75216121     1.96160223    -0.26129130
H     -0.00574602     1.68394250     1.31915940
H      0.58501060     3.84525106    -0.55125042
H      1.29071295     4.64400375     1.71284471
H      2.18939576     3.10925616     1.95448446
H      3.51402980     3.03488353    -0.87139639
H      2.79245022     4.56202230    -1.47465798
      19
Molecule      13236 -1857.63824394   N#CCCC1CCC1
N     -0.14944175    -1.15357088    -0.15157327
C     -0.10787331    -0.00234812    -0.05880474
C     -0.03049978     1.45218530     0.05377958
C      1.39770585     1.99425258    -0.16517073
C      1.46035463     3.50886756    -0.02818572
C      1.25002962     4.15984344     1.37174934
C      2.37345450     5.17359885     1.02429308
C      2.84909645     4.20535569    -0.09197612
H     -0.71891605     1.89390828    -0.67650762
H     -0.39672309     1.74315502     1.04518370
H      2.07243814     1.52734672     0.56203503
H      1.74817124     1.69016001    -1.15838927
H      0.78181450     3.97269171    -0.75523578
H      0.26033313     4.55546985     1.61318405
H      1.55747175     3.47950233     2.17369667
H      1.96726541     6.10079545     0.61037929
H      3.08563972     5.42925255     1.81161481
H      3.64155457     3.53856448     0.26392256
H      3.16012106     4.63315855    -1.04801911
      17
Molecule      13237 -1670.58331881   N#CCCC1CCO1
N     -0.02108415    -1.12712497    -0.19538670
C     -0.00953060     0.02643567    -0.12658172
C      0.02934555     1.48291115    -0.03326735
C      1.45382296     2.02517677     0.19928606
C      1.45322103     3.54407165     0.24099017
C      2.80647153     4.27382930     0.09068753
C      2.16453260     4.90357229    -1.16216745
O      0.96250452     4.11884741    -0.99434961
H     -0.36952301     1.91304879    -0.95791154
H     -0.63689821     1.79834126     0.77847972
H      1.85896857     1.63300631     1.13917519
H      2.10772156     1.68253500    -0.60962019
H      0.85081141     3.89619080     1.09185993
H      3.06911149     4.96305025     0.89378533
H      3.65271959     3.61317172    -0.10822868
H      1.95897610     5.97844473    -1.09106757
H      2.65602017     4.69896085    -2.11980572
      17
Molecule      13238 -1665.99183203   N#CCCC1COC1
N      0.00954429    -1.18639809     0.04269074
C     -0.00317861    -0.03124693     0.06824789
C      0.00526305     1.42941515     0.09553830
C      1.41352731     2.01975424    -0.12553954
C      1.40665219     3.54245875    -0.08679464
C      1.24949480     4.22383785     1.29485734
O      2.53714639     4.85818092     1.18204933
C      2.78410294     4.24446062    -0.09832040
H     -0.68392803     1.79543174    -0.67469393
H     -0.39859508     1.75931266     1.06010729
H      2.09196158     1.63084776     0.64255195
H      1.79935542     1.67265275    -1.09071102
H      0.71809177     3.93664942    -0.84015936
H      0.43732328     4.95501985     1.38652620
H      1.20445880     3.53587059     2.15117062
H      3.64963765     3.56874971    -0.07144526
H      2.93926572     4.98851023    -0.88861734
      18
Molecule      13239 -1730.25695928   N#CCCN1CCC1
N     -0.13876845    -1.16996059     0.18741716
C     -0.09917317    -0.01607295     0.13878546
C     -0.02336929     1.44045955     0.07695322
C      1.42240732     1.94818460    -0.09064534
N      1.44101537     3.39062269    -0.13919824
C      1.01090376     4.07855511    -1.37787637
C      2.13324343     5.11857384    -1.14833899
C      2.75192607     4.07265831    -0.19019640
H     -0.64081337     1.78656233    -0.75995287
H     -0.45377201     1.86752803     0.98851236
H      2.01923604     1.62086684     0.76762290
H      1.86803690     1.48474043    -0.99173688
H      1.18410927     3.47525865    -2.28512528
H     -0.02630239     4.42889896    -1.38004429
H      2.72461885     5.41262688    -2.01515495
H      1.78020915     6.00978011    -0.62710484
H      3.13045026     4.41106243     0.77969619
H      3.53155777     3.47117501    -0.68537358
      18
Molecule      13240 -1729.73549891   N#CCNC1CCC1
N     -0.19910566    -1.09439687    -0.21572262
C     -0.11920506     0.04524286    -0.04605508
C     -0.00682478     1.48612351     0.19832306
N      1.24785904     2.01288289    -0.32756566
C      1.41068066     3.43480929    -0.10935991
C      1.65616945     4.04643179     1.31206970
C      2.66219233     5.02575413     0.64890294
C      2.74692885     4.06362436    -0.56726866
H     -0.83836309     1.98782342    -0.31271721
H     -0.15710969     1.65671319     1.27941607
H      2.02805390     1.50499962     0.07859973
H      0.56617722     3.94457505    -0.58950138
H      0.80661076     4.46829765     1.85469593
H      2.16732450     3.32666660     1.96142392
H      2.18831305     5.97441259     0.38263140
H      3.58694693     5.24036024     1.18741626
H      3.56924120     3.34871185    -0.45376358
H      2.79245681     4.48672776    -1.57271602
      16
Molecule      13241 -1537.56135154   N#CCNC1COC1
N     -0.16983177    -1.12972323    -0.15649779
C     -0.09285048     0.01196502    -0.00102336
C      0.01462661     1.45598585     0.22544107
N      1.28782031     1.97029083    -0.26858398
C      1.44635002     3.39463659    -0.09063995
C      1.77945920     4.01574113     1.29962977
O      2.95121197     4.65732546     0.76181570
C      2.81372140     3.97491344    -0.49990134
H     -0.79776853     1.95270350    -0.31975575
H     -0.16925642     1.64231402     1.29863828
H      2.05631770     1.46763715     0.16544981
H      0.60522700     3.89654832    -0.57855547
H      1.07009971     4.73951028     1.71719480
H      2.03041492     3.27134124     2.07072571
H      3.58803729     3.20810856    -0.64625888
H      2.83056360     4.66349975    -1.35114115
      17
Molecule      13242 -1664.10177351   N#CCOC1CCC1
N      0.15643061    -0.19329021     1.32747499
C     -0.02629558     0.60649925     0.51395020
C     -0.26683421     1.62760749    -0.52800470
O      0.89628348     2.27137255    -0.97121988
C      1.46472537     3.18333093    -0.04788768
C      2.42835786     2.66338050     1.05444323
C      3.33720335     3.88509473     0.74338223
C      2.61686554     4.02232012    -0.62751825
H     -0.71021601     1.13108345    -1.39681878
H     -1.00681124     2.34357475    -0.13653358
H      0.67205512     3.81619314     0.37899640
H      2.04054822     2.54204950     2.06713160
H      2.89071771     1.72622771     0.73418496
H      3.12712772     4.73121795     1.40288021
H      4.41496361     3.71655603     0.72733753
H      3.12875247     3.45222437    -1.40764100
H      2.38435174     5.01956772    -1.00641552
      15
Molecule      13243 -1470.02125237   N#CCOC1COC1
N     -0.19995562    -1.08245496    -0.20284334
C     -0.07615230     0.05069989    -0.02138284
C      0.04298253     1.48984425     0.22756401
O      1.27578870     1.94562960    -0.27934006
C      1.44843018     3.33519252    -0.13281519
C      1.93839176     3.86242490     1.23855687
O      3.12011402     4.42017721     0.63140340
C      2.81128179     3.82013324    -0.64419532
H     -0.80453451     2.00279711    -0.25558333
H     -0.04452852     1.66466919     1.31146357
H      0.58265528     3.87502595    -0.53941216
H      1.32840224     4.62799645     1.73104895
H      2.17413376     3.06044390     1.95118365
H      3.48520582     2.99201618    -0.89475649
H      2.80544017     4.55355921    -1.45703153
      16
Molecule      13244 -1636.30310403   O=CC#CC1CCC1
O     -0.25463288    -0.02188886    -0.21893095
C      0.12866864     0.84629967     0.53262552
C      1.23147580     1.73082447     0.26885601
C      2.15573049     2.48912222     0.08343191
C      3.24367463     3.40270007    -0.17533965
C      3.89275318     3.44833142    -1.59752115
C      3.98905356     4.99049302    -1.45981046
C      2.92412986     4.92908038    -0.33363905
H     -0.36673862     1.02025670     1.51019796
H      4.01977569     3.26812087     0.58648278
H      4.81473453     2.88090801    -1.73665493
H      3.17190763     3.14871815    -2.36166768
H      4.96462847     5.30453090    -1.07817244
H      3.75125819     5.58883697    -2.34089491
H      1.91235935     5.07498376    -0.71887981
H      3.06228526     5.55444636     0.55022516
      14
Molecule      13245 -1444.45086901   O=CC#CC1CCO1
O      0.01147500    -0.24931740     0.17685351
C      0.00151598     0.95812745     0.24885738
C      1.16819809     1.79191462     0.11865135
C      2.12495497     2.52313081     0.01399379
C      3.28992329     3.37681893    -0.11952371
C      3.98702652     3.42072655    -1.51002652
C      3.68140969     4.92971799    -1.45138091
O      2.97933438     4.78788971    -0.19461923
H     -0.93664709     1.52243046     0.42487774
H      3.97907969     3.17165271     0.71142132
H      5.03881490     3.13539577    -1.50526780
H      3.46024023     2.87071894    -2.28909339
H      4.55642514     5.58273713    -1.35389628
H      3.02827756     5.32026330    -2.23910494
      14
Molecule      13246 -1443.83779226   O=CC#CC1COC1
O     -0.17539069    -0.00749016    -0.35878695
C     -0.00696749     1.05142748     0.20100635
C      1.19211035     1.84371827     0.10359776
C      2.18649213     2.52864248     0.04451463
C      3.37409267     3.34224546    -0.05225289
C      4.06963590     3.49721122    -1.43635509
O      4.06633085     4.93056702    -1.31575380
C      3.22566695     4.88851267    -0.15044430
H     -0.79160092     1.49525397     0.84709621
H      4.08480783     3.05275731     0.72708533
H      5.08130901     3.08741310    -1.51714163
H      3.46075194     3.14751599    -2.27854535
H      2.20229958     5.22196048    -0.36165424
H      3.63718320     5.46765475     0.68239411
      15
Molecule      13247 -1490.39648483   O=CCN=C1CCO1
O     -0.24089448     0.07350227     0.48013143
C      0.23919140     0.82351884    -0.32804994
C      1.00120510     2.08936896     0.03513352
N      1.06863789     2.97703254    -1.11266696
C      1.08091087     4.21341318    -0.92441635
C      1.11627336     5.43771378    -1.81318666
C      1.06992780     6.20136803    -0.47348365
O      1.05629938     4.93408407     0.25585042
H      0.17663310     0.63917418    -1.42362612
H      0.55623144     2.53518226     0.93329328
H      2.01784525     1.76801924     0.31254581
H      2.03143806     5.55225331    -2.39621043
H      0.25087329     5.55547248    -2.46699796
H      1.95466302     6.78745466    -0.21558153
H      0.16200743     6.77490613    -0.27413129
      17
Molecule      13248 -1601.43303035   N=COCC1CCO1
N     -0.39969891     1.04614224     0.21243182
C     -0.61112212    -0.17760432     0.43447761
O     -0.41583151    -1.07632620    -0.55811015
C     -0.71784017    -2.43477060    -0.26296383
C     -2.20020854    -2.73666366    -0.37976821
C     -2.64642572    -4.16675797    -0.00475023
C     -3.51121725    -3.46206930     1.05975157
O     -2.96929574    -2.16909390     0.70896076
H     -0.57916972     1.58350914     1.05817474
H     -0.95002464    -0.62971319     1.37315736
H     -0.16460031    -3.02992499    -0.99690708
H     -0.36196817    -2.70493584     0.74082886
H     -2.56920788    -2.37398039    -1.34761169
H     -3.18199641    -4.71877721    -0.77726349
H     -1.84834856    -4.79521210     0.39786438
H     -4.59292844    -3.50708693     0.88534081
H     -3.30918511    -3.72209278     2.10492033
      17
Molecule      13249 -1597.90517211   N=COCC1COC1
N     -0.07518103     1.23522546    -0.26177904
C     -0.04621166    -0.01839457    -0.12326016
O     -1.19672068    -0.71065666    -0.01182412
C     -1.07480914    -2.12055465     0.18572797
C     -2.46891499    -2.70940577     0.14216643
C     -3.11823905    -2.76333907    -1.25725245
O     -2.98407885    -4.20121048    -1.30910297
C     -2.51873223    -4.25050308     0.05298470
H      0.87256281     1.59840379    -0.33832402
H      0.85255228    -0.65018511    -0.08380037
H     -0.45053418    -2.56117425    -0.60480608
H     -0.59678778    -2.32590081     1.15399630
H     -3.08449198    -2.26035486     0.92357673
H     -4.16804545    -2.44816300    -1.29335611
H     -2.56778004    -2.26365088    -2.06260574
H     -1.55895821    -4.77619240     0.14422171
H     -3.24621360    -4.72764683     0.72191116
      20
Molecule      13250 -1913.84426708   O=CCCC1CCC1
O     -0.61146253     0.78608736     0.86512803
C      0.03406713     1.03325508    -0.12063331
C      1.33128111     1.80584665    -0.14293818
C      1.25137566     3.03632671    -1.06618395
C      2.58461112     3.75981793    -1.20400514
C      3.75309560     3.06708113    -1.96559372
C      4.11684029     4.44613881    -2.57952370
C      2.69522249     4.94458398    -2.20544397
H     -0.31121663     0.69668715    -1.12795449
H      1.58977639     2.08728502     0.88220615
H      2.11274038     1.12946170    -0.51952123
H      0.90654658     2.72339556    -2.06169770
H      0.49331414     3.73045819    -0.68051226
H      2.93130033     4.08058606    -0.21408150
H      4.51636437     2.54967134    -1.37925086
H      3.37314751     2.37691838    -2.72732985
H      4.89032815     4.95581069    -1.99803267
H      4.40365083     4.47201952    -3.63310085
H      1.99428314     4.82397749    -3.03845859
H      2.59160453     5.95813588    -1.81032635
      18
Molecule      13251 -1726.91860890   O=CCCC1CCO1
O     -0.24803733     0.11433915     0.09986445
C     -0.03638949     1.29665199     0.01689543
C      1.32614572     1.93046437    -0.12440300
C      1.41680994     2.82708957    -1.37174734
C      2.71289587     3.62066619    -1.40139033
C      2.81809478     4.80601630    -2.38738554
C      3.02987591     5.65623864    -1.11917260
O      2.83131376     4.51011252    -0.26319831
H     -0.87828075     2.02991805     0.03549716
H      1.49756858     2.56449640     0.75658469
H      2.08314863     1.14088851    -0.13620454
H      1.34839432     2.22015051    -2.28367295
H      0.57337981     3.52952458    -1.38504153
H      3.57138663     2.93447997    -1.44031359
H      3.65217998     4.77302901    -3.08921229
H      1.89619222     5.01665533    -2.93374167
H      4.03576421     6.07855480    -1.00384969
H      2.29208625     6.44376041    -0.92736829
      18
Molecule      13252 -1722.59883372   O=CCCC1COC1
O     -0.64113448     0.71212572     0.69630118
C      0.04375488     0.99261587    -0.25265341
C      1.33299526     1.77943815    -0.19141911
C      1.28161802     3.03451277    -1.08187047
C      2.60703142     3.78606084    -1.11858965
C      3.76135051     3.15672828    -1.93504344
O      3.81004379     4.28597354    -2.82837196
C      2.72817080     4.94223410    -2.13793674
H     -0.25075023     0.68048248    -1.28310842
H      1.53766839     2.03476512     0.85252079
H      2.13847677     1.11954561    -0.54661630
H      0.99958131     2.74943873    -2.10461144
H      0.49283890     3.70498218    -0.71769764
H      2.90444104     4.07220727    -0.10591635
H      4.70976343     3.01238180    -1.40345241
H      3.50862910     2.22627362    -2.46352918
H      1.85271128     5.08536066    -2.78601119
H      3.02998458     5.91493657    -1.73092973
      17
Molecule      13253 -1596.57045947   O=CCNC1COC1
O     -0.22752543    -0.06353529     0.13743408
C      0.01926463     1.10967652     0.04629712
C      1.37308219     1.67489820    -0.35428114
N      1.21361084     2.93258063    -1.06822281
C      2.41496485     3.71656578    -1.21986292
C      3.50445088     3.36112267    -2.27559300
O      3.43549285     4.68829716    -2.83252033
C      2.28501495     5.02084346    -2.03156746
H     -0.73886514     1.89584511     0.26306517
H      1.90916269     1.88363702     0.58416477
H      1.94239237     0.89146828    -0.87876228
H      0.78955514     2.76926392    -1.97681745
H      2.84531575     3.87833390    -0.22701281
H      4.50970374     3.11884004    -1.91219087
H      3.18728400     2.59175548    -2.99616786
H      1.36242959     5.07264246    -2.62857856
H      2.41077264     5.96559721    -1.49185650
      18
Molecule      13254 -1723.43593135   O=CCOC1CCC1
O      0.09031654     0.07752790     0.81090422
C      0.14441189     1.14019043     0.25183135
C      1.43790711     1.77702173    -0.22565832
O      1.11922194     2.97598190    -0.88483180
C      2.24024758     3.70241719    -1.32337045
C      3.01697690     3.21596193    -2.58031701
C      3.08016023     4.70113320    -3.03533923
C      1.90586919     5.00953300    -2.06491864
H     -0.75778616     1.75496126     0.03847410
H      2.08845744     1.94859984     0.64978001
H      1.96362675     1.06321213    -0.88024672
H      2.92843223     3.87698418    -0.48115478
H      3.95582275     2.67618791    -2.43839776
H      2.35518370     2.62869355    -3.22404656
H      4.00877644     5.18485917    -2.72117203
H      2.92316224     4.90786202    -4.09511316
H      0.93715645     4.91094403    -2.56250333
H      1.92375319     5.94106183    -1.49583924
      16
Molecule      13255 -1530.70204553   O=CCOC1COC1
O     -0.09731488     0.06780636     0.47287820
C      0.04552470     1.14815072    -0.03277080
C      1.40259430     1.78677975    -0.27813741
O      1.19729858     3.00853934    -0.94601939
C      2.37036947     3.74712181    -1.15932685
C      3.26305568     3.36142626    -2.36539895
O      3.10960617     4.67768524    -2.93361567
C      2.13401765     5.04917751    -1.93772352
H     -0.80931095     1.77869787    -0.36189707
H      1.90454816     1.93165258     0.69378002
H      2.02291465     1.08767599    -0.86138155
H      2.92534763     3.86996864    -0.21917857
H      4.31244903     3.12118869    -2.16149044
H      2.82002652     2.58005113    -2.99763692
H      1.11824875     5.11442746    -2.34728163
H      2.39164693     5.98712689    -1.43470841
      19
Molecule      13256 -1809.40033604   O=CNCC1CCC1
O      0.02914578     0.68193912    -1.18086921
C      0.04901601     1.37278239    -0.18411325
N      1.11618054     1.53507987     0.64291125
C      2.41485877     0.92230252     0.40300952
C      3.49894313     1.93964937     0.07289437
C      3.99284509     2.91436653     1.18337688
C      5.43852007     2.72419924     0.64970721
C      4.96173870     1.43417352    -0.07088902
H     -0.82936400     1.95183956     0.16569763
H      1.01544523     2.16292543     1.42466327
H      2.71131642     0.33844324     1.28517885
H      2.27203339     0.22500395    -0.42650923
H      3.20130493     2.50400832    -0.81730875
H      3.58202094     3.92707232     1.19936067
H      3.87455050     2.47429921     2.18056439
H      5.71191647     3.50769532    -0.06250794
H      6.24157041     2.62887559     1.38383482
H      5.13584479     0.54305042     0.54204661
H      5.33397881     1.23816219    -1.07889174
      17
Molecule      13257 -1623.06641929   O=CNCC1CCO1
O     -0.09924705     0.24487184     0.61105108
C      0.03645527     1.27489799    -0.01576736
N      1.19567374     1.70479450    -0.57915117
C      2.45568067     0.99818344    -0.45163910
C      3.52040807     1.91901437     0.12276994
C      4.99706318     1.51866113    -0.07918680
C      5.08674770     2.80932780    -0.91868123
O      3.68573409     3.09796962    -0.70850766
H     -0.79488081     1.98363425    -0.20060149
H      1.21678910     2.59726928    -1.04830120
H      2.28216276     0.13921213     0.20185369
H      2.78519122     0.62660085    -1.43137148
H      3.25114918     2.20665571     1.14713715
H      5.60648244     1.49668553     0.82444671
H      5.14463733     0.59038534    -0.63511429
H      5.72790900     3.59735235    -0.50641394
H      5.32328798     2.68044115    -1.98122430
      17
Molecule      13258 -1618.20133838   O=CNCC1COC1
O      0.35032239     1.11823224    -1.26567783
C      0.19222280     1.48315686    -0.11926601
N      1.13886576     1.40473274     0.85228838
C      2.46825056     0.86711668     0.59391305
C      3.40761387     1.87570811    -0.06397974
C      3.91706391     3.01816605     0.84166117
O      5.24800219     2.46433410     0.86907188
C      4.89318098     1.45401113    -0.09813551
H     -0.75644654     1.91604976     0.25608958
H      0.91936385     1.76249630     1.76728943
H      2.88776851     0.52566249     1.54619859
H      2.35506222    -0.00412716    -0.05874006
H      2.98688644     2.18891040    -1.02018618
H      3.89820048     4.01806957     0.38948886
H      3.47499862     3.07859010     1.84570876
H      5.11785803     0.44135519     0.26199975
H      5.40030134     1.60822926    -1.05876203
      18
Molecule      13259 -1739.76310022   O=COCC1CCC1
O      0.29735653     0.15132527    -0.66039975
C      0.32572613     1.33597679    -0.51264162
O      1.04690625     1.93509450     0.45082952
C      1.04678645     3.37000112     0.51444440
C      2.40558762     3.91789898     0.13094580
C      2.84858465     3.87153904    -1.35909817
C      3.45189454     5.29126240    -1.17985045
C      2.58144117     5.46298885     0.09517284
H     -0.23612244     2.05771341    -1.13868793
H      0.26503439     3.77182476    -0.14538503
H      0.78917560     3.63653137     1.54503233
H      3.16615043     3.45804773     0.76986823
H      3.51593520     3.06389470    -1.66572432
H      1.98470094     3.88352008    -2.03277851
H      4.51737407     5.25025763    -0.93787915
H      3.30854130     6.00904343    -1.99011927
H      1.63596338     5.96964121    -0.12743997
H      3.03223640     5.94188225     0.96719703
      16
Molecule      13260 -1551.82338675   O=COCC1CCO1
O      0.53045171     0.22889649     0.55975794
C      0.63517720     1.41565769     0.62399948
O      0.55532660     2.20619438    -0.47093520
C      0.76594044     3.60704554    -0.28469099
C      2.23773776     3.95383370    -0.40039472
C      2.63972633     5.40182003    -0.04435350
C      3.47438447     4.74054667     1.07170823
O      2.99910731     3.42363996     0.70858379
H      0.79253318     1.98760576     1.55560766
H      0.19164859     4.11056080    -1.06836190
H      0.38091588     3.92760219     0.69214411
H      2.62655610     3.58147423    -1.35652072
H      3.20068341     5.93876422    -0.80927135
H      1.81692151     6.03016196     0.30453989
H      4.56117582     4.82262064     0.95542134
H      3.20614950     5.00360369     2.10102834
      16
Molecule      13261 -1548.12484594   O=COCC1COC1
O      0.10206625     0.20602827    -0.66055621
C      0.19629293     1.38950737    -0.54331310
O      0.99844657     1.96991508     0.37080913
C      1.04897785     3.40038633     0.43001786
C      2.46767716     3.87696140     0.18019323
C      2.93577245     3.83587103    -1.29071044
O      2.85653222     5.27292580    -1.39869676
C      2.60267493     5.40761478     0.01310041
H     -0.35489331     2.12754825    -1.15920080
H      0.36114199     3.83405520    -0.30877202
H      0.70833185     3.69735405     1.42789871
H      3.14544476     3.41645293     0.90096602
H      3.95882148     3.46866130    -1.43789514
H      2.27290798     3.33004475    -2.00378773
H      1.70443159     6.00463071     0.21749039
H      3.45211141     5.85380383     0.54540897
      20
Molecule      13262 -1945.64142689   CC#CCC1CCC1
C     -0.02462315     1.46538836    -0.12759753
C      0.00270500     0.01422054    -0.00765564
C      0.03782257    -1.18552973     0.09252276
C      0.03908774    -2.64127546     0.20453841
C     -1.35847057    -3.25547395     0.07168525
C     -2.08714194    -3.18561986    -1.29870571
C     -2.59985533    -4.63092737    -1.05346423
C     -1.48466620    -4.80358878     0.01333517
H      0.97304904     1.89616706     0.01383789
H     -0.38122294     1.77842896    -1.11537057
H     -0.68682050     1.91664348     0.61987222
H      0.69189766    -3.07052282    -0.56868071
H      0.47651936    -2.93961703     1.16762603
H     -2.00466978    -2.85210032     0.85844594
H     -2.82478361    -2.39359822    -1.44400771
H     -1.36988007    -3.14612322    -2.12540396
H     -3.59586528    -4.63660975    -0.60136531
H     -2.60178818    -5.32042272    -1.90082135
H     -0.58475306    -5.25784754    -0.41565050
H     -1.73166046    -5.33192059     0.93767184
      18
Molecule      13263 -1757.34968060   CC#CCC1CCO1
C      0.01037281     1.47206978     0.07585062
C      0.03232628     0.01642029     0.07616286
C      0.05189107    -1.18713397     0.08464301
C      0.04642520    -2.64506471     0.08148677
C     -1.32835924    -3.24242143    -0.22447649
C     -1.48043406    -4.77400223    -0.09234854
C     -2.58620322    -4.42702504     0.92375215
O     -2.28542195    -3.01906687     0.83532122
H      0.41788388     1.87957670    -0.85614530
H     -1.01116077     1.85298499     0.18491117
H      0.60390532     1.87938559     0.90198575
H      0.75370582    -3.02462529    -0.66997818
H      0.38200268    -3.03050506     1.05299369
H     -1.69994277    -2.83608055    -1.17476637
H     -1.79208872    -5.30933555    -0.99007300
H     -0.60780443    -5.27053734     0.33856316
H     -3.60760518    -4.64788552     0.58767619
H     -2.45913189    -4.81127706     1.94241945
      18
Molecule      13264 -1754.85219292   CC#CCC1COC1
C      0.02137929     1.44219674    -0.17770770
C      0.03673689    -0.01155177    -0.09523018
C      0.06298847    -1.21364215    -0.02717946
C      0.05175860    -2.67075174     0.05499137
C     -1.36459967    -3.24497052     0.18167281
C     -2.24691534    -3.16849970    -1.08337554
O     -2.25742130    -4.60614163    -1.21850668
C     -1.49471310    -4.77267557    -0.00737463
H      0.63588439     1.89264460     0.60968416
H      0.40982138     1.79141649    -1.14083744
H     -0.99504075     1.83668781    -0.06911661
H      0.53145034    -3.09775982    -0.83664436
H      0.65395484    -3.00243739     0.91178386
H     -1.84175885    -2.85724629     1.08385218
H     -3.25591781    -2.76421429    -0.93584300
H     -1.78926622    -2.67340299    -1.94902658
H     -0.55363280    -5.31175968    -0.18236776
H     -2.06437523    -5.30003451     0.76844781
      19
Molecule      13265 -1789.43486726   CN=COC1CCC1
C     -0.26869043     1.56796200    -0.05758888
N     -0.04993827     0.15448170     0.16387171
C     -1.03548424    -0.61199239     0.01574189
O     -0.92144572    -1.93714422     0.23593946
C     -2.03113766    -2.75257687    -0.10008190
C     -1.98942036    -3.52105901    -1.44455749
C     -2.56307013    -4.75207811    -0.68775557
C     -2.09128005    -4.10030638     0.64323235
H      0.41056670     1.92784050    -0.83896962
H     -1.30016591     1.82303027    -0.35340313
H     -0.02678127     2.12644636     0.85415240
H     -2.04629578    -0.28661778    -0.28067339
H     -2.96218437    -2.18258132     0.01186776
H     -2.55126594    -3.11423546    -2.28842760
H     -0.95119933    -3.68250635    -1.74676503
H     -3.65284419    -4.80424052    -0.75567149
H     -2.15164662    -5.73069486    -0.93885309
H     -1.08028284    -4.41950352     0.90948120
H     -2.73345076    -4.17203061     1.52334275
      17
Molecule      13266 -1596.53218139   CN=COC1COC1
C      0.07172500     1.45350280     0.00034647
N     -0.02160280     0.00890669     0.01744266
C      0.54865530    -0.61952259    -0.90745094
O      0.47724290    -1.96894567    -0.96938171
C      1.24352409    -2.62358436    -1.95591409
C      2.42572005    -3.48616762    -1.46403262
O      1.89756262    -4.64161473    -2.14726092
C      0.65615092    -3.96297999    -2.43104081
H      0.65779953     1.85648650    -0.84211085
H     -0.93426670     1.88589127    -0.04380595
H      0.52677141     1.80252554     0.93409168
H      1.12373824    -0.15919553    -1.72701962
H      1.50230980    -1.93455392    -2.76635167
H      3.42878754    -3.21974697    -1.81467526
H      2.43175586    -3.60836287    -0.37332313
H     -0.16718677    -4.30731208    -1.79273761
H      0.36863386    -4.04459109    -3.48444640
      20
Molecule      13267 -1945.82528717   CCC#CC1CCC1
C     -0.45915598     1.71289503    -0.21399033
C      0.01176746     0.27864554     0.08923588
C      0.77632298    -0.31703801    -1.00202884
C      1.40278446    -0.78335922    -1.92109865
C      2.16754162    -1.37484040    -3.00002681
C      3.68572665    -1.68731925    -2.78508642
C      3.49408200    -2.98998195    -3.60503592
C      1.96852389    -2.88853092    -3.34369324
H      0.39452548     2.37008176    -0.40091513
H     -1.09838660     1.73189689    -1.10089957
H     -1.02721463     2.11626255     0.62987761
H      0.61945074     0.28019250     1.00367735
H     -0.85937938    -0.35169420     0.31135005
H      2.04884604    -0.78025527    -3.91345034
H      4.40297797    -0.94659049    -3.14542900
H      3.88986972    -1.89544558    -1.73182280
H      3.73501370    -2.84259170    -4.66191733
H      4.00792848    -3.88749487    -3.25489642
H      1.66985764    -3.44812516    -2.45378666
H      1.28370345    -3.12875267    -4.15996100
      18
Molecule      13268 -1755.17787033   CCC#CC1CCO1
C     -0.65921714     1.54447474    -0.18804802
C      0.27715527     0.37745801     0.17455407
C      0.99227080    -0.16610772    -0.97466322
C      1.56673826    -0.60332709    -1.93987988
C      2.27197676    -1.12857111    -3.09425426
C      3.69487653    -1.71593115    -2.87552394
C      3.10314964    -3.00152316    -3.48174849
O      1.78321742    -2.42188228    -3.54768823
H     -0.09628570     2.37213957    -0.62797367
H     -1.41247543     1.22596532    -0.91347332
H     -1.17292562     1.91274674     0.70497412
H      1.00248624     0.70797031     0.92938354
H     -0.30198279    -0.42573936     0.64812563
H      2.23028277    -0.40153140    -3.91730250
H      4.49405599    -1.23193442    -3.43791597
H      3.97779744    -1.79288495    -1.82584655
H      3.48238638    -3.26496528    -4.47739049
H      3.12561279    -3.89428324    -2.84644361
      18
Molecule      13269 -1754.52651550   CCC#CC1COC1
C     -0.47710049     1.53150279    -0.11434548
C      0.26958425     0.21106094     0.14871513
C      0.93749661    -0.31730886    -1.03640388
C      1.48060465    -0.73111599    -2.02991865
C      2.14393330    -1.25589660    -3.20405720
C      3.59589868    -1.79837624    -3.07110448
O      3.23720231    -3.03154442    -3.72106599
C      1.83530054    -2.71083563    -3.65996793
H      0.21264540     2.30522412    -0.46229837
H     -1.24622532     1.39705324    -0.87974724
H     -0.95975224     1.88583357     0.80134594
H      1.00974422     0.36117191     0.94540540
H     -0.43492130    -0.53801791     0.53286735
H      2.06055885    -0.55566290    -4.04043503
H      4.37504430    -1.25353979    -3.61491697
H      3.91159301    -1.95305544    -2.03185459
H      1.30592581    -3.30398960    -2.90384204
H      1.34048496    -2.82642888    -4.63025251
      18
Molecule      13270 -1753.09767644   OCC#CC1CCC1
O     -0.04660681     1.48157950     0.91021460
C      0.04719826     0.31609386     0.09750184
C     -1.26489192    -0.30273909    -0.03190449
C     -2.34384935    -0.82669660    -0.14781571
C     -3.63192889    -1.46955853    -0.30019145
C     -4.21180695    -1.70494684    -1.73416363
C     -4.75650716    -3.07286184    -1.24603335
C     -3.75605931    -3.01104795    -0.06216622
H      0.83717922     1.85846446     0.97110448
H      0.43048236     0.56335401    -0.90646361
H      0.74939617    -0.41446309     0.53246351
H     -4.37660856    -0.94712245     0.31108840
H     -4.92203641    -0.96597580    -2.11100650
H     -3.40479493    -1.82428631    -2.46139569
H     -5.79322262    -2.99835556    -0.90496219
H     -4.67723890    -3.92048196    -1.92964955
H     -2.81509627    -3.51455518    -0.29767421
H     -4.09491565    -3.33641049     0.92366948
      16
Molecule      13271 -1563.94059459   OCC#CC1CCO1
O      0.41774713     0.95352114    -0.70735133
C     -0.00562232     0.28723902     0.47370462
C     -1.25410474    -0.45665971     0.31725773
C     -2.29809223    -1.04079123     0.16720123
C     -3.55375677    -1.74804958    -0.00577413
C     -4.49660237    -1.27848088    -1.14973882
C     -4.36244158    -2.72521542    -1.66057510
O     -3.41615909    -3.05610168    -0.62148756
H     -0.32126429     1.48629867    -1.01870399
H      0.80594548    -0.40116162     0.73456846
H     -0.10696546     0.98958607     1.31680695
H     -4.06161973    -1.83726225     0.96444056
H     -5.49107116    -0.96213845    -0.83385923
H     -4.05780089    -0.52005895    -1.79778501
H     -5.27320199    -3.33266270    -1.58968595
H     -3.92976788    -2.84776542    -2.65973221
      16
Molecule      13272 -1561.62320212   OCC#CC1COC1
O      0.07260528     1.36313698     0.65678107
C      0.02013660     0.19555420    -0.15430573
C     -1.33127352    -0.34902156    -0.14423569
C     -2.44366361    -0.81072807    -0.14547084
C     -3.77574860    -1.37327735    -0.15378058
C     -4.43899810    -1.72905439    -1.51516217
O     -4.75723097    -3.05586090    -1.05743787
C     -3.95804757    -2.89218985     0.12819133
H      0.97654751     1.69287688     0.62560788
H      0.30901580     0.41933859    -1.19448732
H      0.72000766    -0.57461043     0.20974837
H     -4.44387813    -0.77087086     0.46812864
H     -5.33256935    -1.15776313    -1.78792506
H     -3.73620157    -1.73725462    -2.35761022
H     -3.02247787    -3.46332982     0.08110118
H     -4.50534106    -3.15833924     1.03861827
      19
Molecule      13273 -1785.88504620   COC=NC1CCC1
C     -0.01977363     1.22019060     0.39072796
O     -0.52539522     0.31625944    -0.58232703
C     -1.22888278    -0.72826736    -0.09453901
N     -1.67402953    -1.61171561    -0.86965463
C     -2.43850925    -2.70620971    -0.33264144
C     -1.96439449    -4.14170358    -0.68374483
C     -2.50690635    -4.60096961     0.69566993
C     -2.44226745    -3.12546303     1.17339890
H      0.47091211     2.02341218    -0.16035450
H     -0.82424866     1.64657824     1.00300692
H      0.71422351     0.73682368     1.04751761
H     -1.36323344    -0.70974886     0.99650757
H     -3.47493670    -2.58752897    -0.67444222
H     -2.36386377    -4.60573650    -1.58806906
H     -0.87163134    -4.17876082    -0.71725675
H     -3.53814962    -4.95911471     0.62904066
H     -1.92000088    -5.33552506     1.25058638
H     -1.47763259    -2.91339198     1.64628997
H     -3.24146098    -2.74980967     1.81733465
      17
Molecule      13274 -1595.90341691   COC=NC1COC1
C      0.07712431     1.44724020    -0.02268134
O     -0.08589317     0.03297613    -0.01457304
C      0.52919331    -0.63087010    -1.00762344
N      0.44795911    -1.88578793    -1.08903490
C      1.13059510    -2.52746941    -2.17692077
C      2.00137175    -3.75361058    -1.80939363
O      1.30297763    -4.58937669    -2.75362325
C      0.31157729    -3.56764248    -2.97944612
H      1.13109880     1.72997106     0.08543610
H     -0.32575779     1.89222948    -0.94036184
H     -0.48341741     1.82456563     0.83301776
H      1.08663751     0.00817396    -1.71140915
H      1.66216358    -1.82056414    -2.83226785
H      3.07302369    -3.68681332    -2.02952295
H      1.85497658    -4.08141296    -0.77268985
H     -0.64943538    -3.80579198    -2.50681466
H      0.16052686    -3.36625640    -4.04621156
      19
Molecule      13275 -1798.91277028   CCCN=C1CCO1
C      0.08018665     1.66195720    -0.06505363
C      0.02611082     0.73858821    -1.28413229
C      0.49829887    -0.68373074    -0.96570825
N      0.50943250    -1.50136269    -2.17518072
C     -0.06669002    -2.60904429    -2.17793770
C     -0.28572179    -3.70378641    -3.20194455
C     -1.05161111    -4.39332297    -2.05479430
O     -0.75967643    -3.27182078    -1.16937405
H     -0.55323730     1.28841802     0.74741910
H      1.10088397     1.74550340     0.32520480
H     -0.26251260     2.67049228    -0.31567628
H     -0.99784025     0.69228521    -1.67476410
H      0.64674439     1.13835945    -2.09413508
H      1.52742174    -0.63899248    -0.58358822
H     -0.12243054    -1.11662904    -0.16909359
H     -0.87937637    -3.40896250    -4.06877042
H      0.62415401    -4.20389458    -3.53794158
H     -2.12902986    -4.51181653    -2.19489953
H     -0.61765611    -5.31916715    -1.66904509
      17
Molecule      13276 -1612.60144388   OCCN=C1CCO1
O     -0.42779699     1.57561065     0.29680478
C     -0.01959088     0.22455870     0.27678714
C     -1.17699576    -0.69599198    -0.11458370
N     -1.71399191    -0.22618011    -1.39093694
C     -2.19866134    -1.04254602    -2.20332864
C     -2.81397839    -0.95722022    -3.58411250
C     -2.94306351    -2.48713011    -3.43475725
O     -2.34345550    -2.41582168    -2.10419392
H     -0.93537890     1.69419728    -0.51731489
H      0.81825642     0.06710348    -0.42327813
H      0.33626199    -0.02589375     1.28214939
H     -0.85046100    -1.74357881    -0.14951706
H     -1.96554742    -0.61279446     0.64458744
H     -3.75181050    -0.40153411    -3.63271900
H     -2.14050073    -0.60411906    -4.36653655
H     -3.95821599    -2.88698432    -3.38255255
H     -2.33052724    -3.09276383    -4.10664428
      24
Molecule      13277 -2221.89494051   CCCCC1CCC1
C      0.03042749     1.58206026     0.08698541
C     -0.06008713     0.05737977    -0.01925155
C      0.71890715    -0.51320321    -1.20931598
C      0.63117581    -2.03969339    -1.32438851
C      1.41345019    -2.60851210    -2.50041584
C      2.97074485    -2.57117533    -2.47405785
C      2.97850072    -3.97989245    -3.12600679
C      1.50257662    -4.15150160    -2.67652179
H      1.06951601     1.90984591     0.20402200
H     -0.36734394     2.06586620    -0.81222718
H     -0.53547339     1.95889153     0.94490432
H      0.31275209    -0.39749016     0.90822736
H     -1.11342942    -0.24293010    -0.09976974
H      0.34670936    -0.05760505    -2.13795710
H      1.77309047    -0.21373040    -1.12886880
H      0.99920371    -2.49721903    -0.39459715
H     -0.42349887    -2.33777656    -1.41223764
H      1.05516530    -2.15472740    -3.43339282
H      3.47675271    -1.75887301    -3.00189301
H      3.34729486    -2.60265733    -1.44549050
H      3.06601076    -3.92144498    -4.21488467
H      3.70932668    -4.70525208    -2.76049078
H      1.43344725    -4.66270808    -1.71017866
H      0.80503136    -4.62867174    -3.36992040
      22
Molecule      13278 -2034.95924218   CCCCC1CCO1
C      0.11978577     1.54026199    -0.09263058
C      0.05839771     0.01212057    -0.02061495
C      0.69522838    -0.55495585     1.25224255
C      0.63578574    -2.08424359     1.33495249
C      1.31772278    -2.63126754     2.57578037
C      1.58181482    -4.15181958     2.66499111
C      3.06051192    -3.74152681     2.80673958
O      2.74267342    -2.35122804     2.59624932
H      1.15592207     1.89542459    -0.06650211
H     -0.33857845     1.91708662    -1.01246128
H     -0.40592106     1.99784391     0.75296776
H     -0.98797827    -0.31648806    -0.08166535
H      0.56106303    -0.41649079    -0.89785507
H      1.74492950    -0.24254012     1.31197377
H      0.19623078    -0.12406848     2.13177003
H     -0.40972969    -2.42430734     1.33529379
H      1.11316186    -2.52378485     0.44907182
H      0.83980471    -2.21955827     3.47788603
H      1.13915630    -4.67149669     3.51590671
H      1.34611275    -4.69664253     1.74806599
H      3.49601370    -3.91481984     3.79962301
H      3.75277764    -4.12439046     2.04764169
      22
Molecule      13279 -2031.28893930   CCCCC1COC1
C      0.05567653     1.55202888     0.12738986
C     -0.01593427     0.02765275     0.00497513
C      0.70983728    -0.51294402    -1.23174115
C      0.63876424    -2.03872799    -1.36366812
C      1.37277781    -2.57402930    -2.58693819
C      2.92001633    -2.58489112    -2.54999959
O      2.96366029    -4.01435470    -2.73104568
C      1.52477578    -4.10673018    -2.71824686
H      1.09395166     1.89570727     0.19495547
H     -0.39679905     2.04098410    -0.74260526
H     -0.47039009     1.90691947     1.01909781
H      0.41188972    -0.43344309     0.90501948
H     -1.06689389    -0.28927434    -0.02622906
H      0.28463319    -0.05081144    -2.13379171
H      1.76227605    -0.19750081    -1.19938263
H      1.05684138    -2.50566143    -0.46067866
H     -0.41355675    -2.35197912    -1.40940103
H      0.97691171    -2.11007646    -3.49547596
H      3.43547190    -2.05317837    -3.35912168
H      3.36029748    -2.27939422    -1.59019248
H      1.15762052    -4.68263494    -1.85720499
H      1.13440041    -4.55954561    -3.63804566
      22
Molecule      13280 -2033.66657268   CCCOC1CCC1
C     -0.08501964     1.61807287     0.19723220
C      0.31432771     0.15900674    -0.03487046
C      0.65869036    -0.56429384     1.25996705
O      1.01276480    -1.89924999     0.95553413
C      1.37848631    -2.65748025     2.07482041
C      0.27237459    -3.18704153     3.03549882
C      1.03561624    -4.54040855     3.06725815
C      1.76647496    -4.11578698     1.76328300
H      0.72532072     2.18417203     0.67001575
H     -0.32842052     2.11433473    -0.74662780
H     -0.96368106     1.69330252     0.84756875
H     -0.49913254    -0.38392437    -0.52974779
H      1.17963522     0.10231016    -0.70522270
H      1.49488325    -0.05658736     1.77262022
H     -0.20158944    -0.53986750     1.94993163
H      2.17007637    -2.14289502     2.64400125
H      0.10420980    -2.66466026     3.98014114
H     -0.67616649    -3.27466963     2.49705162
H      1.71973990    -4.60339854     3.91792588
H      0.43990030    -5.45443630     3.03510224
H      1.22875045    -4.45363038     0.87298084
H      2.82663510    -4.35368786     1.65307815
      20
Molecule      13281 -1841.64051754   CCCOC1COC1
C      0.15377221     1.50293934     0.11760239
C     -0.12697603     0.02302389    -0.15352228
C      0.77560236    -0.55057992    -1.23658564
O      0.45069523    -1.91720149    -1.42288929
C      1.19781706    -2.54245916    -2.42481389
C      2.62156200    -3.04551498    -2.07212878
O      2.25912807    -4.39798338    -2.41927192
C      0.87258998    -4.03464237    -2.58801322
H      1.18654416     1.66008783     0.44791248
H     -0.00279187     2.11099532    -0.78027003
H     -0.50606035     1.89035180     0.89896221
H      0.01162099    -0.56467561     0.76105664
H     -1.16969823    -0.11781178    -0.46018641
H      0.64257929     0.00139875    -2.18316319
H      1.83454793    -0.44252140    -0.94721350
H      1.15901241    -1.96613535    -3.36032216
H      3.45688794    -2.67663240    -2.67822977
H      2.86214122    -2.93911506    -1.00559789
H      0.23726382    -4.41382419    -1.77768063
H      0.47404692    -4.36094482    -3.55471354
      22
Molecule      13282 -2031.53241297   CCOCC1CCC1
C     -0.09524049     1.49372090    -0.13348541
C     -0.02820249    -0.01415545     0.04218716
O     -1.33955780    -0.53402797    -0.01084438
C     -1.39497027    -1.93583623     0.14648988
C     -2.83839387    -2.38052349     0.05414800
C     -3.56283708    -2.30011629    -1.31860412
C     -4.22700874    -3.66848669    -1.00555851
C     -3.13971303    -3.90535139     0.07862884
H      0.90839466     1.92812279    -0.09840347
H     -0.55065807     1.74741525    -1.09501433
H     -0.69779553     1.94562800     0.65961194
H      0.59430467    -0.46805514    -0.74834567
H      0.44462463    -0.27068613     1.00611517
H     -0.79516366    -2.43421657    -0.63680334
H     -0.96177129    -2.23262899     1.11899214
H     -3.41998700    -1.85909227     0.82179376
H     -4.21374707    -1.44242188    -1.49993878
H     -2.84979188    -2.37416367    -2.14646830
H     -5.21934509    -3.54621743    -0.56197421
H     -4.30008170    -4.39696392    -1.81649747
H     -2.29750137    -4.48432593    -0.31584147
H     -3.44804812    -4.34891460     1.02854235
      20
Molecule      13283 -1843.16348302   CCOCC1CCO1
C      0.09482586     1.07077649    -0.82435806
C     -0.08565311    -0.03685853     0.19953904
O     -1.38248965    -0.58007784     0.05336297
C     -1.66003750    -1.62239754     0.95916271
C     -3.07439035    -2.10423090     0.69275865
C     -3.30783971    -2.98123351    -0.55539488
C     -3.73734114    -4.05793269     0.46156402
O     -3.43044029    -3.19112988     1.57668400
H      1.09190402     1.51253893    -0.73665143
H     -0.02365851     0.67876690    -1.83855304
H     -0.64893391     1.85818662    -0.67282551
H      0.67370842    -0.82446479     0.05664379
H      0.04760382     0.35442977     1.22234885
H     -0.95187889    -2.45946969     0.83477436
H     -1.58079221    -1.27875720     2.00454333
H     -3.76933699    -1.25987329     0.79032293
H     -4.08142075    -2.63629011    -1.24194468
H     -2.40120102    -3.20643086    -1.11986706
H     -4.80041283    -4.32835335     0.43893681
H     -3.14032928    -4.97735106     0.48308929
      20
Molecule      13284 -1840.87056342   CCOCC1COC1
C      0.17854750     1.46140456     0.05120314
C      0.03502632    -0.04937074    -0.01785936
O      0.67220388    -0.51017204    -1.19286416
C      0.60166789    -1.90804767    -1.35948744
C      1.34584975    -2.27371545    -2.62829072
C      2.88350942    -2.16691185    -2.54958672
O      3.03152140    -3.60205423    -2.62917479
C      1.61532883    -3.78089469    -2.82740559
H      1.23441453     1.74564343     0.07403903
H     -0.28352525     1.93106351    -0.82175367
H     -0.30560823     1.84972166     0.95217209
H      0.48772534    -0.52291372     0.86991178
H     -1.03002012    -0.33760109    -0.02631119
H      1.05479031    -2.42547210    -0.49502295
H     -0.44947081    -2.24158959    -1.42079621
H      0.89371145    -1.76316462    -3.48095512
H      3.36400202    -1.65926102    -3.39514366
H      3.28319703    -1.75825147    -1.61396289
H      1.17470150    -4.45244914    -2.07824327
H      1.38481941    -4.16990387    -3.82752837
      22
Molecule      13285 -2028.03216515   COCCC1CCC1
C     -0.00826080     1.39937885    -0.03712478
O      0.00833634     0.00007365     0.09423016
C     -1.27627362    -0.57693338    -0.00353926
C     -1.14808025    -2.08780069     0.14285528
C     -2.48410054    -2.81039016     0.03980340
C     -3.21639308    -2.88243967    -1.33388631
C     -3.62316466    -4.34208125    -0.99780801
C     -2.49963886    -4.36506780     0.07326151
H      1.02290109     1.75085005     0.05124126
H     -0.40811479     1.71580892    -1.01430657
H     -0.61458223     1.87879763     0.74868112
H     -1.93931168    -0.17038380     0.78116938
H     -1.73722850    -0.32085456    -0.97377382
H     -0.46376482    -2.45769393    -0.63125964
H     -0.67585480    -2.30579370     1.10911050
H     -3.17460753    -2.42339244     0.80010552
H     -4.01291121    -2.16078928    -1.53251122
H     -2.50084328    -2.84536337    -2.16265409
H     -4.61695402    -4.39083045    -0.54315026
H     -3.57530779    -5.08097470    -1.80108997
H     -1.56805834    -4.77621216    -0.32980532
H     -2.70789549    -4.85317462     1.02881173
      20
Molecule      13286 -1840.92201920   COCCC1CCO1
C     -0.01526448     1.34134426     0.20228311
O     -0.00192444    -0.05532675     0.03950665
C     -1.29791905    -0.61373594    -0.00043224
C     -1.16854955    -2.12508176    -0.14151210
C     -2.51832910    -2.81680819    -0.18686156
C     -2.55614411    -4.35517336    -0.04551985
C     -3.45052388    -4.07735839     1.17898167
O     -3.27117553    -2.65275153     1.04362071
H      1.02377195     1.67955480     0.22652809
H     -0.53320428     1.84659327    -0.62915131
H     -0.50839044     1.64026220     1.14115157
H     -1.85605273    -0.37124837     0.91787373
H     -1.86975542    -0.19602235    -0.84845606
H     -0.61431281    -2.35777201    -1.05965718
H     -0.58559155    -2.51349141     0.70136154
H     -3.10551595    -2.44431519    -1.04004667
H     -3.01708243    -4.90459923    -0.86739230
H     -1.58803536    -4.80273250     0.18908589
H     -4.50226912    -4.36886734     1.06112071
H     -3.08898461    -4.44666356     2.14569968
      20
Molecule      13287 -1837.22159586   COCCC1COC1
C      0.02916629     1.36224219    -0.09493774
O      0.01749829    -0.03903505     0.02798598
C     -1.28281720    -0.58266494     0.00377942
C     -1.18022259    -2.09681327     0.13983207
C     -2.53868179    -2.78372041     0.10764343
C     -3.26731510    -2.90382259    -1.25294423
O     -3.32774689    -4.33970171    -1.14836810
C     -2.55938649    -4.32884215     0.07170318
H      1.07252296     1.68564011    -0.06535762
H     -0.41860724     1.69421147    -1.04547705
H     -0.51748651     1.85048676     0.72788354
H     -1.89101915    -0.16436535     0.82578131
H     -1.79378208    -0.31358141    -0.93821270
H     -0.54688667    -2.48119791    -0.66923301
H     -0.66542030    -2.32883676     1.08018850
H     -3.18752658    -2.37931673     0.89073141
H     -4.26547566    -2.45480224    -1.32128999
H     -2.67369326    -2.58028906    -2.12004540
H     -1.57354792    -4.79644683    -0.05944424
H     -3.08385778    -4.83254760     0.89247316
      22
Molecule      13288 -2032.56592107   OCCCC1CCC1
O     -0.08347718     1.46504963    -0.11732242
C      0.02235733     0.05855030     0.05029923
C     -1.37755985    -0.53433911    -0.03263409
C     -1.39497665    -2.05803905     0.13019207
C     -2.79282499    -2.65565387     0.04008369
C     -3.53968483    -2.65119713    -1.32679948
C     -4.08210020    -4.06665589    -0.99182019
C     -2.95828559    -4.20173204     0.07068271
H      0.79971896     1.84120821    -0.06337175
H      0.66195838    -0.38801073    -0.72924516
H      0.47545551    -0.19339238     1.02364096
H     -1.99897569    -0.06562013     0.74058426
H     -1.81624685    -0.25211145    -0.99739594
H     -0.75975453    -2.51847289    -0.64029894
H     -0.94730455    -2.33026246     1.09677093
H     -3.43430552    -2.20332113     0.80691487
H     -4.26424486    -1.85533421    -1.51577256
H     -2.83133973    -2.67978988    -2.16229328
H     -5.07259543    -4.02137961    -0.52975546
H     -4.11138282    -4.80377695    -1.79772288
H     -2.07413447    -4.70082059    -0.34062692
H     -3.20628108    -4.67106641     1.02630434
      20
Molecule      13289 -1845.42941971   OCCCC1CCO1
O     -0.09402902     1.41807455     0.23782854
C      0.00597132     0.00595057     0.13039390
C     -1.40281308    -0.55774088     0.00731447
C     -1.42348579    -2.08208762    -0.14068696
C     -2.83476676    -2.63975812    -0.19465357
C     -3.02679055    -4.16882747    -0.07704194
C     -3.88982810    -3.82119250     1.15164780
O     -3.56559605    -2.42070250     1.03984560
H      0.79322140     1.77589429     0.33346433
H      0.60277978    -0.28467521    -0.75084034
H      0.50301238    -0.42714830     1.01432171
H     -1.97996238    -0.27045417     0.89246162
H     -1.89074698    -0.08815627    -0.85578637
H     -0.89671701    -2.38558568    -1.05665363
H     -0.89580464    -2.54971559     0.70119979
H     -3.37992020    -2.19532603    -1.04104825
H     -3.53925746    -4.65757572    -0.90679505
H     -2.10853735    -4.71486679     0.15065392
H     -4.96562331    -4.00186333     1.02829978
H     -3.57056737    -4.24142791     2.11260159
      20
Molecule      13290 -1841.87081351   OCCCC1COC1
O     -0.04178376     1.42496070    -0.16127433
C      0.03875648     0.01540039    -0.01559600
C     -1.37995583    -0.53818471    -0.01779386
C     -1.42941355    -2.06143343     0.13860636
C     -2.84878866    -2.61607363     0.11699283
C     -3.57871921    -2.66252254    -1.24681253
O     -3.72155368    -4.09546248    -1.17706672
C     -3.01278613    -4.15246244     0.07697078
H      0.85212812     1.77901998    -0.16695393
H      0.61598480    -0.43875652    -0.83801829
H      0.54353015    -0.26071814     0.92520816
H     -1.94129128    -0.05755695     0.79296854
H     -1.86612236    -0.23655723    -0.95389703
H     -0.84733980    -2.53685685    -0.66346165
H     -0.94520251    -2.35144425     1.08144616
H     -3.44741468    -2.14489754     0.90213997
H     -4.54981566    -2.15561250    -1.30044051
H     -2.97038871    -2.35204407    -2.10792069
H     -2.07340912    -4.71670697    -0.00674278
H     -3.62207779    -4.59794678     0.87312156
      20
Molecule      13291 -1846.38323410   OCCOC1CCC1
O      0.29387913     1.07605208    -0.27282365
C     -0.06298237    -0.16884103     0.29438189
C     -1.55867227    -0.41844607     0.18108825
O     -1.87011862    -0.39305122    -1.20259443
C     -3.24218814    -0.49224376    -1.48582070
C     -4.16215349     0.73949373    -1.24608398
C     -4.84244304     0.41489389    -2.60535991
C     -3.59653940    -0.43375092    -2.98355755
H     -0.12638074     1.09229181    -1.14094384
H      0.47593785    -1.00047674    -0.18735708
H      0.23057411    -0.14296655     1.34898734
H     -1.82990774    -1.39024069     0.62546125
H     -2.11046109     0.37105097     0.71332861
H     -3.66092042    -1.39091923    -1.00634947
H     -4.78284902     0.76220329    -0.34772251
H     -3.57385871     1.66047476    -1.30150792
H     -5.73445351    -0.20400953    -2.47735276
H     -5.09432591     1.25516331    -3.25442974
H     -2.84991458     0.16375031    -3.51448760
H     -3.74271134    -1.37677092    -3.51417741
      18
Molecule      13292 -1653.98192830   OCCOC1COC1
O      0.08304525     1.30551548    -0.38021847
C     -0.06285427    -0.00062097     0.13866894
C     -1.51938820    -0.43629053     0.14398479
O     -1.95568317    -0.41231759    -1.20818247
C     -3.32384142    -0.66525036    -1.37340591
C     -4.31076927     0.50662864    -1.14250596
O     -4.78200866     0.41502289    -2.50287957
C     -3.78556050    -0.57346633    -2.83524093
H     -0.38401375     1.30723107    -1.22387553
H      0.52666584    -0.73318230    -0.43536071
H      0.32179983     0.01246184     1.16358332
H     -1.62879095    -1.44716069     0.56884510
H     -2.11418325     0.26217956     0.75178866
H     -3.60950093    -1.59376131    -0.86100746
H     -5.11782372     0.35132744    -0.41765878
H     -3.80856264     1.46166104    -0.93760909
H     -3.00608962    -0.17884523    -3.49931228
H     -4.22581453    -1.47347312    -3.27786641
      18
Molecule      13293 -1826.28034075   C#CCC1=CCCC1
C      0.04861270    -1.18756644     0.51978977
C      0.03680539    -0.04318264     0.15263648
C      0.04031603     1.35198215    -0.28789703
C      1.39324355     2.00961333    -0.17003739
C      2.07439047     2.59761717    -1.15374609
C      3.36246334     3.22028863    -0.67257375
C      3.52550938     2.62498668     0.75126836
C      2.11378771     2.13344934     1.15644927
H      0.05244460    -2.20002356     0.83921739
H     -0.30959432     1.41028901    -1.32536361
H     -0.69288415     1.90944928     0.31455039
H      1.73811030     2.66424237    -2.18359215
H      4.21605482     2.99294664    -1.32133389
H      3.27893534     4.31663598    -0.65185631
H      4.20721848     1.76992479     0.70898609
H      3.94725480     3.33835835     1.46361853
H      1.59477873     2.85652345     1.80337899
H      2.13587609     1.18848901     1.70941355
      16
Molecule      13294 -1634.20157482   C#CCC1=CCOC1
C     -0.03879249    -1.17704817     0.39188234
C     -0.01700146    -0.00805640     0.11505089
C      0.02643370     1.41648871    -0.21564757
C      1.41358313     1.99815359    -0.14380691
C      2.09284232     2.62832276    -1.09636622
C      3.43086266     3.06329252    -0.57229550
O      3.46568556     2.61777604     0.78153821
C      2.24953215     1.95573697     1.11033587
H     -0.06343513    -2.21088507     0.63282114
H     -0.38633801     1.57612827    -1.21831124
H     -0.63411860     1.95819520     0.47772672
H      1.76096321     2.81627573    -2.11010415
H      4.26747192     2.61797005    -1.13423282
H      3.56382807     4.15663909    -0.61101296
H      1.75568359     2.46821543     1.95293386
H      2.45423793     0.92451992     1.43520450
      15
Molecule      13295 -1531.71359079   C#CCC1=NCCO1
C     -0.52351577    -0.66937235    -0.95796338
C     -0.13385143     0.15800324    -0.18008987
C      0.33577228     1.15303389     0.77918074
C      1.62869539     1.80696821     0.37379666
N      2.70061372     1.79896506     1.05171406
C      3.68071043     2.58218157     0.28222874
C      2.92406266     3.00334823    -1.00524544
O      1.59371816     2.46878748    -0.81165482
H     -0.86760737    -1.39771852    -1.64970290
H     -0.42509774     1.93606846     0.89606544
H      0.49491377     0.70030589     1.76139496
H      4.01624750     3.44095465     0.87332096
H      4.56276996     1.96992143     0.06938113
H      2.84132427     4.08548195    -1.13563962
H      3.33760870     2.56630133    -1.91839357
      17
Molecule      13296 -1744.69155959   N#CCC1=CCCC1
N      0.03824925    -1.10500282     0.66730717
C      0.02923473    -0.02299808     0.26191495
C      0.03520229     1.35472715    -0.24213022
C      1.39296115     2.00360123    -0.14370832
C      2.07989740     2.53522767    -1.15450483
C      3.36853024     3.17358460    -0.69798927
C      3.51954192     2.65572094     0.75725000
C      2.10416011     2.18829027     1.18019623
H     -0.31417661     1.34878133    -1.27972577
H     -0.70512122     1.92144962     0.33982809
H      1.74876542     2.54996478    -2.18791642
H      4.22260360     2.90500985    -1.32944673
H      3.29043199     4.26936537    -0.73958653
H      4.20020914     1.79929621     0.76714402
H      3.93570236     3.40655894     1.43282136
H      1.58363274     2.94239251     1.78879874
H      2.12394448     1.27134063     1.77926968
      15
Molecule      13297 -1551.73867297   N#CCC1=CCOC1
N     -0.07310669    -1.09935555     0.49582123
C     -0.04025993     0.01544038     0.19463254
C      0.01507170     1.43323219    -0.17875048
C      1.40971643     1.99552013    -0.12243685
C      2.09699422     2.56971530    -1.10357602
C      3.43733193     3.01444944    -0.59458437
O      3.45654775     2.64570666     0.78232078
C      2.23882745     2.00310513     1.13751688
H     -0.40187520     1.54742208    -1.18428891
H     -0.64767524     1.98244187     0.50416780
H      1.77093406     2.71057988    -2.12669548
H      4.26852203     2.52561328    -1.12690535
H      3.58499900     4.10141503    -0.69363497
H      1.74500130     2.55395954     1.95507159
H      2.43858674     0.98567236     1.50804502
      14
Molecule      13298 -1448.95450447   N#CCC1=NCCO1
N     -0.68696152    -0.36686854    -1.15719280
C     -0.24199220     0.30531280    -0.33062098
C      0.31276205     1.14713139     0.73032738
C      1.61677979     1.79015448     0.34435732
N      2.70564816     1.66513830     0.97948327
C      3.69127683     2.49218025     0.26196275
C      2.91352356     3.06953012    -0.95078507
O      1.56461016     2.57271374    -0.76026891
H     -0.41818167     1.92833626     0.97085444
H      0.48102470     0.54975519     1.62873478
H      4.07273132     3.27232295     0.92865251
H      4.54283774     1.87513878    -0.03979224
H      2.87231175     4.16100737    -0.97244421
H      3.27446266     2.70582547    -1.91621448
      18
Molecule      13299 -1824.05205463   C#CCC1CC=CC1
C     -0.22669644    -1.07359784    -0.34646736
C     -0.10349787     0.11722306    -0.23315419
C      0.07278415     1.55672234    -0.08456293
C      1.53672975     1.97913604     0.18797433
C      2.45892565     1.64220194    -1.01785606
C      2.58822742     2.96081676    -1.74139341
C      2.14067866     3.97939291    -1.00956331
C      1.63026635     3.52490327     0.33738208
H     -0.34801746    -2.12333232    -0.44846603
H     -0.27935444     2.06653294    -0.99151547
H     -0.56237374     1.91511047     0.73544490
H      1.87015272     1.46962488     1.09540847
H      3.44297844     1.28487447    -0.68450057
H      2.04178773     0.84186418    -1.63923767
H      3.02661813     3.04410892    -2.72990150
H      2.15789967     5.02248847    -1.30579082
H      0.66488038     3.97372170     0.60375711
H      2.32841762     3.81126852     1.13606885
      15
Molecule      13300 -1529.70995306   C#CCC1CN=CO1
C     -0.04559806    -1.21034082     0.02091908
C     -0.00815815    -0.01133110     0.08465197
C      0.05104017     1.44293472     0.14279088
C      1.45353512     2.01444426    -0.10542855
C      1.52541893     3.56365987    -0.01510805
N      2.38113402     3.84331608     1.15072203
C      2.75775863     2.71079842     1.57413728
O      2.34831358     1.57941714     0.95241420
H     -0.08102282    -2.27049157    -0.02671778
H     -0.62436922     1.87287335    -0.60887369
H     -0.30194296     1.80022111     1.11861866
H      1.85308576     1.62160561    -1.04369752
H      1.96137827     4.01524616    -0.91191488
H      0.53693149     4.01509945     0.12879076
H      3.40877788     2.54144305     2.42462437
      17
Molecule      13301 -1742.61952333   N#CCC1CC=CC1
N     -0.30932680    -0.97251585    -0.46059487
C     -0.16238646     0.16411276    -0.31033645
C      0.04652872     1.59707094    -0.11396454
C      1.52214526     1.96262208     0.17232277
C      2.43323062     1.63296908    -1.04373254
C      2.57465660     2.96328112    -1.74378789
C      2.15327275     3.97418278    -0.98617599
C      1.65339551     3.50114825     0.35861486
H     -0.29529379     2.12736912    -1.01110796
H     -0.59063635     1.92702193     0.71416580
H      1.83812447     1.42114449     1.06695457
H      3.41278178     1.25879174    -0.71724063
H      2.00874831     0.84776530    -1.67975318
H      3.00399847     3.05757358    -2.73484985
H      2.18590525     5.02269491    -1.25987868
H      0.70516446     3.96714500     0.65453625
H      2.37242865     3.74657265     1.15186016
      14
Molecule      13302 -1447.05566082   N#CCC1CN=CO1
N     -0.05157421    -1.15440595     0.09516114
C     -0.00889946    -0.00066730     0.12904851
C      0.04661799     1.45909408     0.15340029
C      1.45257772     2.01498015    -0.11702911
C      1.53092431     3.56413460    -0.02526083
N      2.36273768     3.83297206     1.15894763
C      2.74351514     2.70006272     1.57504771
O      2.34737134     1.57212606     0.93087026
H     -0.64239394     1.85103667    -0.60386916
H     -0.30362275     1.81804723     1.12771356
H      1.83470813     1.61925151    -1.06078949
H      1.99307553     4.00973464    -0.91166548
H      0.54396091     4.02486340     0.09427708
H      3.38548042     2.52228651     2.43013119
      16
Molecule      13303 -1610.45034142   N#CCN1CC=CC1
N      0.10731977    -1.16072755    -0.46772537
C      0.07952568    -0.02928211    -0.23753054
C      0.03697208     1.40562475     0.07741297
N      1.36091792     1.97367025     0.17857363
C      2.21316973     1.44739094     1.25498632
C      3.10870243     2.61496154     1.56719743
C      2.66000757     3.72223953     0.98478324
C      1.40363345     3.44157467     0.20581270
H     -0.50889905     1.90903532    -0.72906868
H     -0.57040118     1.52886867     0.99704108
H      1.63236635     1.14958366     2.15073861
H      2.75634668     0.55340517     0.92309898
H      3.97952979     2.52794633     2.20422144
H      3.09341886     4.71159589     1.05535178
H      1.42025748     3.85169819    -0.81368064
H      0.52474301     3.88831360     0.71299081
      18
Molecule      13304 -1824.23528740   C#CCC1CCC=C1
C     -0.06546026    -1.24816892    -0.03861122
C     -0.05760465    -0.04579180    -0.03643877
C     -0.01183379     1.41139845    -0.03530328
C      1.42633117     1.97868467     0.02150112
C      1.46568335     3.52998759    -0.02893024
C      2.61516598     3.95473011     0.92026920
C      2.80499798     2.73226130     1.78761207
C      2.16997432     1.66783811     1.30172569
H     -0.08654371    -2.30960411    -0.04116967
H     -0.51199187     1.79162486    -0.93560523
H     -0.58125353     1.79743550     0.82043387
H      1.97378913     1.55060884    -0.83064460
H      1.58580690     3.91432962    -1.04513652
H      0.51638742     3.92254180     0.35384851
H      3.53742689     4.18307662     0.36739032
H      2.37402345     4.85639318     1.49462576
H      3.42668643     2.73779345     2.67650076
H      2.18650230     0.66997678     1.72516583
      15
Molecule      13305 -1528.08219350   C#CCC1COC=N1
C     -0.08595511    -1.22629662    -0.05183248
C     -0.03378088    -0.02952122     0.03843231
C      0.03260446     1.42273339     0.11960378
C      1.46529360     1.98276881    -0.00081689
C      1.50690629     3.53648904    -0.03122130
O      2.36898967     3.89148028     1.07581543
C      2.70560707     2.71371442     1.65435791
N      2.28678436     1.62180435     1.16965874
H     -0.12823450    -2.28508390    -0.11709792
H     -0.57953887     1.86090450    -0.68027101
H     -0.39782611     1.76779469     1.06835085
H      1.92629555     1.55292232    -0.89624812
H      1.93973098     3.94620427    -0.94668884
H      0.52781309     3.99714818     0.13816631
H      3.33957524     2.81295729     2.52860059
      16
Molecule      13306 -1634.28691611   C#CCC1OCC=C1
C     -0.04306748    -1.20917935    -0.08276151
C     -0.02381705    -0.00774023    -0.09055289
C      0.01204379     1.44819341    -0.07881865
C      1.43305806     2.02118442     0.13591247
O      2.27839695     1.67307330    -0.95912062
C      2.81963391     2.84300941    -1.56694820
C      2.24266003     3.99138686    -0.78909606
C      1.46593841     3.52664640     0.18168585
H     -0.06081481    -2.27058769    -0.08595343
H     -0.37942909     1.84719854    -1.02210455
H     -0.63859414     1.82577009     0.72127968
H      1.84008655     1.57636751     1.05791741
H      3.91975166     2.81538990    -1.51657566
H      2.54672768     2.87376356    -2.63323509
H      2.45994614     5.02828397    -1.01212165
H      0.91783580     4.10498655     0.91468729
      17
Molecule      13307 -1742.71113971   N#CCC1CCC=C1
N     -0.05459300    -1.20163746    -0.03207947
C     -0.04598731    -0.04590247    -0.04290706
C     -0.00425237     1.41496753    -0.05383829
C      1.43625673     1.97415077     0.01238723
C      1.46946387     3.52590924    -0.03229748
C      2.60827992     3.94873386     0.93036817
C      2.79726611     2.72250106     1.79135716
C      2.17015437     1.65725791     1.29746922
H     -0.50288550     1.76878995    -0.96367136
H     -0.58647577     1.78788385     0.79693856
H      1.98636299     1.55022731    -0.83959686
H      1.59934451     3.91244266    -1.04614652
H      0.51565498     3.91553699     0.34168335
H      3.53410346     4.18475690     0.38756853
H      2.35694033     4.84498029     1.50816768
H      3.41454052     2.72481057     2.68300122
H      2.19345106     0.65672150     1.71482795
      14
Molecule      13308 -1445.86653038   N#CCC1COC=N1
N     -0.09306346    -1.17343369     0.02092510
C     -0.03400249    -0.02145979     0.08087952
C      0.02674588     1.43724990     0.12740853
C      1.46207031     1.98557536    -0.00645283
C      1.51260163     3.53916529    -0.04030055
O      2.36230342     3.88728185     1.07741294
C      2.69605552     2.70944255     1.65410943
N      2.27700842     1.61898058     1.16413588
H     -0.59528786     1.83409539    -0.68370037
H     -0.40815988     1.78312253     1.07176828
H      1.91505451     1.55056478    -0.90311264
H      1.96242906     3.93995305    -0.95119098
H      0.53626512     4.01030020     0.11339593
H      3.32595036     2.80401144     2.53147588
      15
Molecule      13309 -1552.58518324   N#CCC1OCC=C1
N     -0.04940994    -1.15497336    -0.17312310
C     -0.02258160    -0.00043737    -0.14094128
C      0.00885884     1.45840297    -0.08114925
C      1.43677030     2.01597892     0.13604433
O      2.26618760     1.66540611    -0.96458416
C      2.80882241     2.83549016    -1.57639052
C      2.24518374     3.98304057    -0.78853778
C      1.47395922     3.52131325     0.18823724
H     -0.39622057     1.86789414    -1.01216210
H     -0.64139352     1.78896039     0.73722605
H      1.84163382     1.56259241     1.05437448
H      3.90814519     2.79963093    -1.53536098
H      2.52458374     2.86883095    -2.63890146
H      2.46741043     5.01934649    -1.00858575
H      0.93794793     4.09946607     0.92994724
      20
Molecule      13310 -1956.38187896   C#CCC1CCCC1
C      0.06524225    -1.25920187     0.05905607
C      0.01462199    -0.05800377     0.07244612
C     -0.01716054     1.40039972     0.09201154
C      1.36983817     2.04643264    -0.07401193
C      2.05258732     1.78080145    -1.42526636
C      3.19144967     2.81806871    -1.47593790
C      2.68472695     4.03562437    -0.64502653
C      1.34735269     3.58426763    -0.00546028
H      0.09851297    -2.32018643     0.04613265
H     -0.67851587     1.76220602    -0.70767090
H     -0.46812124     1.73794579     1.03457217
H      2.02056970     1.66456453     0.72441916
H      2.39968551     0.75039370    -1.53441536
H      1.33112542     1.96700071    -2.23269751
H      4.09534802     2.40143958    -1.01931514
H      3.45698854     3.09188652    -2.50057302
H      3.41358306     4.30598591     0.12472080
H      2.54583188     4.92497381    -1.26590005
H      0.50037928     3.95521937    -0.59734877
H      1.21268514     3.96261735     1.01242072
      18
Molecule      13311 -1768.21061449   C#CCC1CCCO1
C     -0.01779002    -1.24100754    -0.03890004
C     -0.00556398    -0.04000568    -0.00391969
C      0.01546899     1.41694898     0.01681960
C      1.43203727     2.01327827     0.00584545
C      1.46101317     3.54672465    -0.07003256
C      2.76173841     3.87873742     0.67283887
C      2.77498630     2.80114089     1.76372693
O      2.10696803     1.66543874     1.21533700
H     -0.02747833    -2.30229221    -0.05855863
H     -0.53009867     1.80290274    -0.85463960
H     -0.50555979     1.78750609     0.90844130
H      1.98440493     1.58196742    -0.84296338
H      1.43547433     3.91581304    -1.09808693
H      0.59802385     3.96595519     0.46168459
H      3.62235030     3.75918305     0.00620027
H      2.78691195     4.89309096     1.07812452
H      3.78593268     2.50517009     2.06449958
H      2.24245015     3.14319352     2.66391066
      18
Molecule      13312 -1765.90263467   C#CCC1CCOC1
C     -0.06691512    -1.23254573     0.02939698
C     -0.05243208    -0.03090478    -0.00088905
C     -0.00306556     1.42683216    -0.03980472
C      1.42988386     1.98505568    -0.00701730
C      1.50262432     3.53037099    -0.05096703
C      2.68134158     3.87198756     0.89783547
O      3.24677878     2.63485041     1.31743970
C      2.21222980     1.66942847     1.27719305
H     -0.09114737    -2.29366098     0.05694834
H     -0.51323138     1.78271965    -0.94390434
H     -0.56848100     1.83576494     0.80896286
H      1.98595064     1.56999582    -0.85369485
H      1.66547636     3.90061919    -1.06576863
H      0.57039315     3.97516217     0.31245396
H      3.47376847     4.45104248     0.41526903
H      2.32582026     4.44411249     1.76829386
H      1.55150990     1.75454993     2.15921471
H      2.66939858     0.67792291     1.28561922
      16
Molecule      13313 -1579.64150902   C#CCC1COCO1
C     -0.08961792    -1.20397554     0.02376448
C     -0.02468706    -0.00587304     0.08353086
C      0.06488108     1.44689014     0.13642328
C      1.49019139     1.98077939    -0.08474342
C      1.56060455     3.52672611    -0.10174201
O      2.72175978     3.82360392     0.65431728
C      2.77665607     2.80600754     1.62038972
O      2.36012338     1.61501511     0.98602727
H     -0.14774652    -2.26318398    -0.01939448
H     -0.59085126     1.88430773    -0.62940796
H     -0.29871777     1.81249842     1.10509309
H      1.89681427     1.55157910    -1.00727410
H      1.67915445     3.94789982    -1.10190471
H      0.66304709     3.96346237     0.36591967
H      3.80809872     2.69476773     1.96650464
H      2.11296986     3.04077335     2.47344275
      16
Molecule      13314 -1582.27893132   C#CCC1OCCO1
C      0.01677447    -1.22276286     0.16145715
C     -0.00719521    -0.03621498    -0.02427605
C     -0.02915782     1.40441330    -0.23144071
C      1.34664123     2.05228305    -0.06164606
O      2.23160716     1.65168318    -1.09446982
C      2.90464152     2.80898291    -1.58320062
C      2.45988826     3.92141304    -0.62282404
O      1.20415834     3.44889272    -0.15878665
H      0.03771554    -2.27281912     0.31631370
H     -0.38892890     1.64968866    -1.23676621
H     -0.70955167     1.88045604     0.48454972
H      1.78535887     1.77605747     0.91353444
H      3.98739903     2.64467858    -1.57140688
H      2.58879145     3.00987149    -2.61457058
H      3.16715824     4.03587298     0.21222300
H      2.31174281     4.89127710    -1.10164327
      19
Molecule      13315 -1875.07861461   N#CCC1CCCC1
N      0.09033002    -1.21549645     0.06382629
C      0.03460310    -0.06119574     0.08045311
C     -0.01053387     1.40029213     0.10176994
C      1.37575401     2.04560906    -0.06913222
C      2.05720659     1.77067442    -1.41953456
C      3.18667346     2.81895007    -1.48342159
C      2.68413056     4.03076301    -0.64114519
C      1.34085635     3.58322967    -0.01379835
H     -0.68105443     1.73868891    -0.69804959
H     -0.46492835     1.71548282     1.04844113
H      2.02617158     1.67470121     0.73401904
H      2.41540573     0.74284983    -1.51895161
H      1.33251906     1.94157058    -2.22707559
H      4.10201230     2.40890558    -1.04514926
H      3.42980753     3.09672897    -2.51210229
H      3.40950734     4.28366335     0.13747715
H      2.55591097     4.92947775    -1.25003992
H      0.50001966     3.94348396    -0.62072578
H      1.19211403     3.96997966     0.99877662
      17
Molecule      13316 -1686.37835966   N#CCC1CCCO1
N     -0.24613750    -1.09474132     0.15510875
C     -0.14476543     0.05302816     0.07277663
C     -0.02233756     1.50391954    -0.05508437
C      1.42786979     1.99519763     0.02235721
C      1.58489773     3.52734852    -0.17201058
C      2.52158191     3.95249636     0.98665232
C      3.00188116     2.60594619     1.55224585
O      1.92903507     1.70616208     1.31663956
H     -0.45958697     1.80725626    -1.01270491
H     -0.60195850     1.98371497     0.74118310
H      2.02558253     1.46079683    -0.73279732
H      2.00868057     3.75233323    -1.15355213
H      0.61873512     4.03634751    -0.10971450
H      3.34783214     4.58537728     0.65522061
H      1.96421950     4.50279742     1.74887339
H      3.91269305     2.26369609     1.03477313
H      3.19950682     2.61714005     2.62642113
      17
Molecule      13317 -1684.47575095   N#CCC1CCOC1
N     -0.27468989    -1.05203298     0.27986704
C     -0.14114460     0.09525036     0.23803910
C      0.06017694     1.54148095     0.17570616
C      1.51419132     1.92664034    -0.18024218
C      1.67492454     3.46823500    -0.27222396
C      2.42593152     3.83926266     1.03384172
O      2.39439073     2.67787002     1.85324928
C      2.48150229     1.57600257     0.96545583
H     -0.63568519     1.95706053    -0.56124259
H     -0.20048143     1.97628489     1.14770685
H      1.79592218     1.43019520    -1.11170911
H      2.24761542     3.75729161    -1.15626077
H      0.70418071     3.96744504    -0.33765363
H      3.46687243     4.12117960     0.81308664
H      1.96164318     4.65561801     1.59222266
H      2.21368827     0.66951150     1.51372350
H      3.50730157     1.46132883     0.57872970
      15
Molecule      13318 -1497.84376720   N#CCC1COCO1
N     -0.13219308    -1.08943249     0.27995359
C     -0.05238817     0.06083484     0.21023066
C      0.04119237     1.51381968     0.10007824
C      1.48015041     2.00011305    -0.16421294
C      1.59526386     3.53475701    -0.09963615
O      1.91293686     3.76254085     1.26456408
C      2.78132060     2.71039943     1.59604291
O      2.33729806     1.56384580     0.88433524
H     -0.61561044     1.84521194    -0.71293270
H     -0.32073268     1.97046167     1.02762379
H      1.83981528     1.59578620    -1.11619608
H      2.39830755     3.89284551    -0.76052687
H      0.67093221     4.06606495    -0.33526282
H      3.81926268     2.94445448     1.30237455
H      2.72340604     2.52761720     2.67288499
      15
Molecule      13319 -1500.07393586   N#CCC1OCCO1
N      0.09261619    -1.18409668     0.20717809
C      0.06634257    -0.04747036     0.00351743
C      0.03166506     1.39064379    -0.23907637
C      1.38263526     2.06619729     0.03890074
O      2.37748415     1.62471731    -0.86536429
C      2.90427141     2.76282492    -1.54577276
C      2.45023351     3.92955286    -0.66808563
O      1.21596280     3.45031195    -0.14521116
H     -0.24607081     1.58647331    -1.27906941
H     -0.72645546     1.84867806     0.40469440
H      1.71924417     1.84040752     1.06418164
H      3.99088229     2.66422092    -1.61577019
H      2.48463271     2.83185819    -2.55800583
H      3.16739947     4.12752879     0.14137584
H      2.25645629     4.85429619    -1.21454628
      18
Molecule      13320 -1741.55087470   N#CCN1CCCC1
N     -0.31422696    -1.07869664     0.10498289
C     -0.12867645     0.05267470     0.24579429
C      0.10200034     1.48728094     0.45361188
N      1.37839248     1.91296229    -0.11894899
C      2.54421889     1.37841967     0.60546479
C      2.79856785     2.32812274     1.80754722
C      2.15107908     3.67178921     1.37357161
C      1.56269547     3.37010626    -0.03285688
H     -0.70401778     2.03239643    -0.04955448
H     -0.00915412     1.68622004     1.53575546
H      2.37995477     0.33670171     0.88954834
H      3.39934952     1.39949794    -0.07928503
H      2.32884990     1.94406762     2.71745829
H      3.86595909     2.42521000     2.01958564
H      1.36605249     3.97296700     2.07294172
H      2.87227176     4.49184225     1.33485674
H      2.27909013     3.66144978    -0.80926928
H      0.62595898     3.89405381    -0.23985544
      18
Molecule      13321 -1802.05094514   O=CCC1=CCCC1
O      0.17696246    -0.15796729    -0.51127519
C      0.02970088     1.01939594    -0.31414979
C      1.15009822     1.99692508     0.01313813
C      1.30561662     2.99679413    -1.09961796
C      0.95720637     4.28536168    -1.07904536
C      1.27870076     4.99340152    -2.37214195
C      1.60209822     3.82462503    -3.34051443
C      1.92389275     2.61295102    -2.43040393
H     -0.97405322     1.49817381    -0.38607358
H      0.88646639     2.51184261     0.94547590
H      2.06697955     1.41907548     0.17042758
H      0.53446366     4.79640286    -0.21979399
H      0.45464233     5.61962933    -2.73240224
H      2.13720783     5.66745922    -2.23930775
H      0.71724581     3.59964541    -3.94400514
H      2.41267113     4.06053390    -4.03410207
H      3.00658112     2.46221400    -2.31016025
H      1.53094251     1.66941691    -2.82620541
      16
Molecule      13322 -1609.80777172   O=CCC1=CCOC1
O      0.18080820    -0.19872176    -0.31993133
C      0.07732357     0.99600018    -0.24254311
C      1.24423306     1.95866428    -0.04563429
C      1.30424447     2.97271476    -1.14849476
C      0.98041354     4.26306697    -1.11866967
C      1.17799529     4.87737770    -2.47392132
O      1.63331145     3.81182934    -3.30488581
C      1.74464351     2.61384755    -2.54766907
H     -0.91250196     1.50151782    -0.31747337
H      1.08994361     2.46682860     0.91481943
H      2.16215564     1.36495528     0.01637142
H      0.63492024     4.82233263    -0.25773649
H      0.24801002     5.30021817    -2.88596349
H      1.92254773     5.68960370    -2.46143117
H      2.78360113     2.24521025    -2.56790626
H      1.11880328     1.82508744    -2.99615232
      15
Molecule      13323 -1508.20269352   O=CCC1=NCCO1
O      0.13590154    -0.18415109     0.04641433
C      0.05047382     0.99821992    -0.15479112
C      1.24934222     1.93350228    -0.14783445
C      1.18662649     2.96404423    -1.22900206
N      0.31499144     3.02225227    -2.15038842
C      0.65544845     4.19167946    -2.97497983
C      1.94016401     4.76874038    -2.32384632
O      2.17150175     3.90041091    -1.18848386
H     -0.92309061     1.49528979    -0.33642403
H      1.28227020     2.44772212     0.82368657
H      2.16998504     1.34654250    -0.22143942
H      0.81332025     3.88276680    -4.01307968
H     -0.17530891     4.90498825    -2.97083446
H      2.81876104     4.72245652    -2.97291908
H      1.82558429     5.79057002    -1.95325213
      17
Molecule      13324 -1699.95515453   O=CNC1=CCCC1
O      1.91606284     4.15560982    -0.04388469
C      1.07124594     3.31147255     0.14968699
N      1.24851411     1.95316972     0.11684346
C      2.42299260     1.23587088    -0.13945053
C      2.50065927    -0.09973424    -0.17847705
C      3.88745212    -0.56874547    -0.53792581
C      4.74149696     0.71871874    -0.39349564
C      3.74421801     1.90290116    -0.45213204
H      0.01614849     3.55789593     0.38313319
H      0.42211056     1.40103317     0.29511965
H      1.66566605    -0.77520926    -0.02452455
H      4.24703750    -1.37746430     0.10883787
H      3.91535675    -0.96469414    -1.56377329
H      5.23938369     0.71504742     0.58097294
H      5.52281198     0.79462523    -1.15339712
H      3.70362985     2.37143462    -1.44312138
H      3.98564689     2.70543400     0.24634734
      15
Molecule      13325 -1507.43462193   O=CNC1=CCOC1
O     -0.32266584     0.07354654     0.05264368
C     -0.08145412     1.25797976     0.04135159
N      1.17310914     1.81091878    -0.00518402
C      2.37823322     1.11092829    -0.04744653
C      2.61987096    -0.20007360    -0.05231763
C      4.10374503    -0.41671499    -0.10666277
O      4.68743378     0.89134441    -0.13177501
C      3.67643017     1.87873476    -0.09802377
H     -0.86407689     2.04067603     0.06787353
H      1.22175666     2.81840149    -0.00888603
H      1.88563378    -0.98820776    -0.02285524
H      4.48465518    -0.96877485     0.76681284
H      4.41907704    -0.97362183    -1.00291725
H      3.73939556     2.52436945    -0.99092215
H      3.80499912     2.53064804     0.78319180
      15
Molecule      13326 -1474.46276439   O=CNC1=NCCN1
O      0.41061464     2.17309273    -1.25667399
C      0.11377865     1.66709327    -0.19494026
N      0.96068341     0.97802446     0.62809395
C      2.30972371     0.69790051     0.40370847
N      2.94606250    -0.13299363     1.14139417
C      4.32712997    -0.11535071     0.62693066
C      4.26192603     0.63013756    -0.73789609
N      2.99646757     1.35627705    -0.58990677
H     -0.90638798     1.71600987     0.22695855
H      0.58458473     0.53850693     1.45551833
H      4.97442367     0.41817858     1.33598333
H      4.71947597    -1.13140491     0.53087521
H      5.09980034     1.31369859    -0.89645410
H      4.22412055    -0.07221624    -1.58253668
H      2.46887671     1.70083895    -1.38007179
      14
Molecule      13327 -1403.07916972   O=CNC1=NCCO1
O     -0.41997728     0.10920140     0.28551583
C     -0.10287914     1.25723646     0.14093816
N      1.18210435     1.74230659    -0.04053468
C      2.36449292     1.02542003    -0.09334032
N      2.54220217    -0.22339277     0.01000077
C      3.99021252    -0.43039772    -0.12026922
C      4.58692002     0.99115087    -0.32074880
O      3.43004587     1.85816748    -0.28525246
H     -0.82387334     2.09920569     0.13449110
H      1.29043820     2.73949546    -0.14791734
H      4.38158115    -0.92081500     0.77730303
H      4.20024446    -1.09085221    -0.96821232
H      5.26733825     1.29835468     0.47787483
H      5.08448249     1.12653297    -1.28472028
      15
Molecule      13328 -1519.69364691   O=COC1=NCCC1
O      0.06833652    -0.02455693     0.06462260
C     -0.00954654     1.15995599    -0.01479264
O      1.10821839     1.94651590     0.15724789
C      0.97043173     3.30519508     0.13426602
N     -0.13250664     3.92581400     0.15263244
C      0.16051837     5.36416013     0.07980302
C      1.69121583     5.53009069     0.31006218
C      2.24366867     4.10970800     0.06829725
H     -0.90822350     1.75251313    -0.22744614
H     -0.15211576     5.73470041    -0.90441942
H     -0.43864429     5.89903335     0.82256410
H      2.13654678     6.27855803    -0.34783645
H      1.88626740     5.84050843     1.34003330
H      2.97623512     3.77647949     0.80805799
H      2.70780543     3.98580127    -0.91763209
      14
Molecule      13329 -1385.10918106   N=COC1CN=CO1
N     -0.06505978     1.32069663    -0.03118395
C     -0.02439497     0.06379648     0.01680959
O     -1.17561453    -0.64701873    -0.10005360
C     -1.05069093    -2.04627850    -0.14226184
C     -2.45323355    -2.68265618    -0.08414410
N     -2.69963590    -3.18391376    -1.44415979
C     -1.61507530    -3.01246992    -2.07002403
O     -0.54692416    -2.45775633    -1.42262242
H      0.86932143     1.70566715     0.09173807
H      0.86456827    -0.56408280     0.15728238
H     -0.33851592    -2.38980515     0.61382285
H     -2.50113785    -3.51018023     0.63024074
H     -3.19814256    -1.93591459     0.20044711
H     -1.42391081    -3.27741426    -3.10306877
      18
Molecule      13330 -1798.58332781   O=CCC1CC=CC1
O     -0.64309501     0.83221114     0.68639939
C      0.04560252     1.03197663    -0.28083632
C      1.34733377     1.79929173    -0.28240984
C      1.31463874     2.99080861    -1.25251802
C      0.29884129     4.10532739    -0.87167891
C      0.99246544     5.37007137    -1.31783074
C      2.27648370     5.16316142    -1.60368677
C      2.67802141     3.72203314    -1.39957283
H     -0.25648841     0.64858595    -1.28544981
H      1.56651082     2.12288774     0.74002966
H      2.13735618     1.10202577    -0.59845422
H      1.03614090     2.61711007    -2.24606089
H     -0.67793862     3.95743016    -1.34666443
H      0.10912197     4.12496737     0.21166204
H      0.48861568     6.32959296    -1.35442260
H      2.98267123     5.92753900    -1.90854494
H      3.29228357     3.61569515    -0.49289672
H      3.27628438     3.31588408    -2.22336179
      15
Molecule      13331 -1504.45332444   O=CCC1CN=CO1
O     -0.49472935     0.63984495     0.77299961
C      0.10436266     0.94262899    -0.22675093
C      1.38390570     1.75621808    -0.23695927
C      1.28645219     3.01040044    -1.10998130
C      2.61231648     3.81330224    -1.23307460
N      2.99570524     3.70653836    -2.65083237
C      2.06676737     3.05662236    -3.21174521
O      1.00760166     2.61831062    -2.48464699
H     -0.25685649     0.63755010    -1.23211972
H      1.62882155     2.03425776     0.79255989
H      2.19336624     1.12581384    -0.63056514
H      0.45027335     3.63542286    -0.78351851
H      2.48890981     4.86655636    -0.96205025
H      3.40406075     3.40160935    -0.59813204
H      2.02121641     2.80037048    -4.26430778
      17
Molecule      13332 -1669.00324997   O=CCN1CC=CC1
O     -0.45768466     0.19927634     0.42671955
C     -0.12583810     1.29492915     0.05845659
C      1.31187582     1.72493890    -0.19672671
N      1.39472958     2.68032064    -1.27312864
C      1.17234761     2.14886659    -2.62438140
C      1.96438767     3.08763698    -3.49298392
C      2.74000135     3.87194099    -2.75147661
C      2.56993923     3.56046435    -1.28985140
H     -0.86367153     2.11187384    -0.11389791
H      1.64583675     2.21224053     0.73114028
H      1.93260984     0.82014959    -0.33000224
H      1.53685483     1.10810578    -2.73606160
H      0.10172941     2.12979121    -2.87464756
H      1.90142244     3.07742301    -4.57373981
H      3.43116470     4.62313288    -3.11219908
H      2.39982275     4.45545757    -0.67387400
H      3.47933367     3.07142127    -0.88954328
      17
Molecule      13333 -1695.39065065   O=CNC1CC=CC1
O     -0.15681783     0.11026036     0.59925817
C     -0.05360530     1.24070383     0.17094663
N      1.09802558     1.82182225    -0.25752418
C      2.38985425     1.14770316    -0.25871395
C      3.00012778     1.11347639    -1.68887375
C      3.95562179     2.28350501    -1.68636989
C      4.18965857     2.72982181    -0.45231118
C      3.43144378     1.93602261     0.58544406
H     -0.91538813     1.93286480     0.08411279
H      1.05705548     2.77212580    -0.59332542
H      2.19416037     0.15234874     0.13838194
H      3.53721508     0.17154183    -1.86542168
H      2.22111635     1.17580117    -2.45605352
H      4.41336876     2.66822144    -2.59080513
H      4.86797057     3.53516012    -0.19372741
H      2.94252838     2.55157372     1.34791933
H      4.10355371     1.25158843     1.12087910
      16
Molecule      13334 -1626.69279651   O=COC1CC=CC1
O      0.04930557    -0.04545280    -0.13499472
C      0.06705326     1.14895944    -0.14068714
O      1.13017233     1.86617261     0.26014275
C      1.04885268     3.30469151     0.21402079
C      1.31307296     3.86370033     1.63238422
C      2.75118509     4.31694328     1.57190024
C      3.22930257     4.30402222     0.32960248
C      2.19957422     3.83980978    -0.67112112
H     -0.77909961     1.78363352    -0.47237150
H      0.06152558     3.58295943    -0.16884603
H      0.63810570     4.69929803     1.86107206
H      1.12787443     3.09095372     2.38569325
H      3.29815864     4.63025353     2.45341186
H      4.22827054     4.60511895     0.03667971
H      2.56173017     3.05230467    -1.34014237
H      1.85785145     4.66643185    -1.30832231
      13
Molecule      13335 -1334.35245015   O=COC1CN=CO1
O     -0.05615572    -0.02591133     0.05321722
C     -0.02202145     1.16361429     0.08771084
O      1.11281926     1.86468055    -0.16678857
C      1.01165999     3.27666875    -0.17531967
C      2.42374029     3.89136120    -0.10620640
N      2.67572624     4.40749244    -1.45912512
C      1.58872703     4.26204839    -2.08620468
O      0.51340123     3.71052621    -1.44268925
H     -0.88160116     1.81368785     0.33697557
H      0.30780546     3.60772124     0.59275239
H      2.48108861     4.70892323     0.61884924
H      3.16012056     3.13286834     0.16921366
H      1.39679516     4.54517815    -3.11397812
      17
Molecule      13336 -1676.12234490   N=COC1CCC=C1
N     -0.12155083     1.33236825     0.04315735
C     -0.07102878     0.07293240     0.11785831
O     -0.96205003    -0.68255864    -0.54749327
C     -0.91757928    -2.10513879    -0.35614732
C     -2.08691195    -2.60160258     0.52775863
C     -2.61815152    -3.88309213    -0.16247993
C     -2.04366524    -3.78521953    -1.55520361
C     -1.12941683    -2.82436231    -1.66251713
H      0.63205197     1.74081224     0.59192510
H      0.66210820    -0.51625634     0.68855800
H      0.06243778    -2.35724814     0.07660876
H     -1.79208360    -2.76237022     1.56744762
H     -2.85181541    -1.82042491     0.51561023
H     -2.25968832    -4.79132483     0.34032273
H     -3.71207483    -3.94444845    -0.15922040
H     -2.33715927    -4.45735817    -2.35412766
H     -0.55794434    -2.57251961    -2.54773734
      15
Molecule      13337 -1491.12000324   N=COC1OCC=C1
N     -0.15687914     1.23155365     0.40301326
C     -0.08233706     0.01056766     0.09584513
O     -1.18698560    -0.76576055     0.14379942
C     -0.99124758    -2.15778076    -0.11941008
O     -0.41778805    -2.81916394     0.97890235
C     -1.40012244    -3.62696858     1.63148025
C     -2.58226248    -3.60903069     0.70660654
C     -2.34182729    -2.78933344    -0.30906293
H      0.75573853     1.67044958     0.29746194
H      0.81789520    -0.52703896    -0.23090837
H     -0.30467942    -2.25009816    -0.97267662
H     -0.98089911    -4.63089061     1.77688841
H     -1.64374639    -3.21936871     2.62361920
H     -3.48415723    -4.17916677     0.88727644
H     -2.99470213    -2.53286771    -1.13122814
      18
Molecule      13338 -1798.62411593   O=CCC1CCC=C1
O     -0.19024966    -0.07608218    -0.07455730
C     -0.07006511     1.12088525    -0.01951549
C      1.24066281     1.87043974    -0.06052404
C      1.30064238     2.86449476    -1.23930151
C      2.56085127     3.77193375    -1.21890402
C      2.95548127     3.97323515    -2.70335488
C      2.27851507     2.81069697    -3.39145690
C      1.38578423     2.21332928    -2.60521451
H     -0.96765457     1.78085877     0.05910987
H      1.32554207     2.43479675     0.87964701
H      2.06270230     1.15023018    -0.10880759
H      0.39214758     3.48675863    -1.19274255
H      2.39187721     4.71177448    -0.68682928
H      3.36801955     3.24444944    -0.69862615
H      2.57994575     4.92732335    -3.09978842
H      4.04098480     3.98714890    -2.85106639
H      2.48563822     2.53931040    -4.42084817
H      0.75622354     1.37677638    -2.88923727
      15
Molecule      13339 -1503.58547884   O=CCC1COC=N1
O     -0.52754723     0.66583672     0.80078738
C      0.09882238     0.92942917    -0.19424547
C      1.37336044     1.75114666    -0.19789935
C      1.30551997     2.93946068    -1.17213442
C      2.60391429     3.79467602    -1.20623892
O      3.01038749     3.76503455    -2.59636261
C      2.10433618     2.97810900    -3.21838009
N      1.14080885     2.47656156    -2.56672356
H     -0.22684208     0.57970093    -1.19572784
H      1.56652607     2.09328051     0.82345592
H      2.19921652     1.09605277    -0.50916741
H      0.43954359     3.55841025    -0.90966505
H      2.45043884     4.83689024    -0.91770398
H      3.41430180     3.37088419    -0.60523103
H      2.28822752     2.83710502    -4.27779614
      16
Molecule      13340 -1609.72054790   O=CCC1OCC=C1
O     -0.10033222    -0.02024045    -0.00464954
C     -0.00372407     1.17898568    -0.07459539
C      1.31199799     1.92790580    -0.11096694
C      1.41724606     2.85977108    -1.33648371
O      0.34949936     3.81172684    -1.31805592
C      0.86371528     5.14250370    -1.35979086
C      2.35726333     4.98234881    -1.36628047
C      2.67125205     3.69275226    -1.36171503
H     -0.90226387     1.83000795    -0.12097358
H      1.38201124     2.54871561     0.79195286
H      2.12921834     1.20030936    -0.10589048
H      1.32997360     2.24502504    -2.24777826
H      0.49420167     5.65811831    -2.26009318
H      0.49981101     5.71025143    -0.48985127
H      3.04247910     5.82015125    -1.38322975
H      3.66272815     3.25886888    -1.37368702
      17
Molecule      13341 -1695.86818536   O=CNC1CCC=C1
O     -0.12004586     0.12795396    -0.79676128
C     -0.05734773     1.17829821    -0.19306415
N      1.07011996     1.71143463     0.34902869
C      2.38085562     1.07992555     0.27313295
C      3.41946994     1.89276723    -0.55160189
C      4.76428909     1.74176870     0.20164050
C      4.33743465     1.29387192     1.57988129
C      3.05711017     0.93253918     1.61911852
H     -0.93991550     1.82578409    -0.01711857
H      0.99631510     2.59644775     0.82749567
H      2.18704084     0.10129345    -0.17860918
H      3.46680534     1.56709633    -1.59293798
H      3.11295364     2.94427400    -0.55565915
H      5.40498973     0.98148475    -0.26549657
H      5.35059062     2.66747273     0.21460254
H      5.02784137     1.23668272     2.41439196
H      2.52982244     0.53561702     2.47932906
      16
Molecule      13342 -1626.72981957   O=COC1CCC=C1
O      0.39313628    -0.08945166    -0.10356580
C      0.22958536     1.08366266     0.05607542
O      1.11728685     2.00724553    -0.34515091
C      0.82093917     3.40738084    -0.09920373
C      1.96995210     4.07036159     0.69367219
C      2.77722930     4.90074339    -0.33596297
C      1.86798485     4.94297825    -1.53773816
C      0.80586606     4.15061089    -1.40875071
H     -0.66112027     1.52585861     0.54650656
H     -0.13513267     3.45237937     0.43693172
H      1.54712399     4.72785325     1.45831239
H      2.56851849     3.31304017     1.20334536
H      3.01574184     5.90155648     0.04058898
H      3.73639381     4.43356574    -0.59332344
H      2.08896748     5.54701123    -2.41113261
H      0.03202197     3.99141945    -2.15024556
      14
Molecule      13343 -1441.08930079   O=COC1OCC=C1
O      0.06291943     0.02202032     0.29095151
C      0.04897970     1.18755080     0.03455087
O      1.12912806     1.98166477     0.19102254
C      0.94663042     3.38770705    -0.07394838
O      0.41853811     4.04508750     1.04185559
C      1.42905076     4.84541974     1.66388306
C      2.58161549     4.81321597     0.70337746
C      2.29935429     3.99765840    -0.30516345
H     -0.83161851     1.72895082    -0.36201660
H      0.23697465     3.48036028    -0.90690911
H      1.02322637     5.85295696     1.81932448
H      1.69629250     4.43555247     2.64858312
H      3.49573113     5.37163134     0.85639922
H      2.92170327     3.73455866    -1.14861193
      17
Molecule      13344 -1626.39535702   N=COC1CCCO1
N     -0.17092412     1.11764759    -0.61172233
C     -0.09318071    -0.06552502    -0.17974711
O     -1.19334145    -0.84925300    -0.16666301
C     -0.98822551    -2.20891355     0.23659080
C     -2.37446116    -2.87943878     0.28751082
C     -2.34502903    -3.87776998    -0.89449114
C     -1.11893150    -3.41885715    -1.69364404
O     -0.22123439    -2.90742704    -0.70034754
H      0.73633066     1.57299891    -0.53250333
H      0.80437048    -0.56003194     0.21233587
H     -0.43265600    -2.21953899     1.18037549
H     -2.53344405    -3.37883288     1.24492635
H     -3.14415482    -2.11526785     0.17073091
H     -2.19707430    -4.89922937    -0.53369979
H     -3.26188447    -3.85874698    -1.48730070
H     -0.59993771    -4.22046336    -2.22270547
H     -1.37887081    -2.62889905    -2.41041873
      17
Molecule      13345 -1617.65226759   N=COC1CCOC1
N     -0.67611849     1.25238858    -0.37887432
C     -0.33033577     0.06106353    -0.14698044
O     -1.26453437    -0.89465923     0.01683031
C     -0.80978697    -2.25064623     0.11374645
C     -1.90785690    -3.05803627     0.81148427
C     -2.78738963    -3.46319205    -0.37386110
O     -1.86369460    -3.76451392    -1.41476031
C     -0.72840867    -2.91794020    -1.28036430
H      0.14787268     1.84659426    -0.44189701
H      0.69947497    -0.30943913    -0.03886228
H      0.14812398    -2.27329209     0.64421128
H     -1.47190613    -3.94637978     1.27807635
H     -2.41942293    -2.46610643     1.57192247
H     -3.39226863    -4.35555781    -0.19422496
H     -3.45351643    -2.63667127    -0.66292427
H     -0.71956507    -2.14452012    -2.05991786
H      0.17350578    -3.53208664    -1.38808711
      20
Molecule      13346 -1931.11521019   O=CCC1CCCC1
O     -0.65950874     0.67282973     0.55746335
C      0.07005026     0.97164760    -0.35249398
C      1.33754771     1.78499316    -0.22712871
C      1.35150149     2.99481450    -1.17221723
C      0.30710309     4.07921819    -0.84258854
C      0.79567393     5.34450434    -1.58856669
C      2.31289499     5.11680923    -1.86611188
C      2.66902392     3.78877029    -1.16722152
H     -0.15935182     0.64867482    -1.39696061
H      1.45693886     2.09144066     0.81718611
H      2.17461710     1.11860520    -0.48425490
H      1.17173179     2.63681181    -2.19739721
H     -0.71220179     3.79097297    -1.11659768
H      0.30579015     4.25128600     0.24109194
H      0.25095761     5.47603402    -2.52817898
H      0.61745221     6.24725369    -0.99829882
H      2.49067395     5.03212717    -2.94302995
H      2.93140049     5.94551072    -1.51156078
H      2.97179144     3.97276571    -0.12816101
H      3.49172956     3.25496118    -1.65289753
      18
Molecule      13347 -1743.64675633   O=CCC1CCCO1
O     -0.72387448     0.88554370     0.82142686
C      0.05525407     1.03009160    -0.08627736
C      1.29599926     1.89720170    -0.01611509
C      1.40049159     2.86771128    -1.19109520
C      2.64258112     3.77426978    -1.19143841
C      2.88051705     4.04316114    -2.69765929
C      1.96263751     3.01037590    -3.40237433
O      1.51190944     2.11503495    -2.39314741
H     -0.09194295     0.52016324    -1.06219578
H      1.29600180     2.43337711     0.93693010
H      2.17317889     1.23598462    -0.04911610
H      0.49157434     3.49504669    -1.23139187
H      2.49235456     4.68723594    -0.61048814
H      3.48838429     3.23411922    -0.75459471
H      2.60789763     5.06371163    -2.97741885
H      3.92967898     3.90126190    -2.96555617
H      1.10438460     3.51197161    -3.87474675
H      2.47242417     2.41785420    -4.16626107
      18
Molecule      13348 -1740.45336064   O=CCC1CCOC1
O     -0.21717792    -0.04314215     0.01768751
C     -0.10047188     1.15264969    -0.05066136
C      1.21514569     1.90020683    -0.05495123
C      1.34033733     2.85611892    -1.24752265
C      2.61619118     3.71739185    -1.24939470
C      2.78174956     4.08234899    -2.73652192
O      2.00259332     3.14675343    -3.48802980
C      1.46229612     2.16891666    -2.61493371
H     -0.99866732     1.81255761    -0.11651608
H      1.25653483     2.48393166     0.87629316
H      2.03326217     1.17316820    -0.03473844
H      0.46462982     3.51832542    -1.27264671
H      2.54133559     4.59635812    -0.60438974
H      3.46564356     3.11998105    -0.89993203
H      2.40871230     5.09072166    -2.95542485
H      3.83027120     4.03594476    -3.05683091
H      2.12553882     1.28978915    -2.54061806
H      0.50559259     1.83413146    -3.02872552
      16
Molecule      13349 -1554.94336383   O=CCC1COCO1
O     -0.57715894     0.70682265     0.79071096
C      0.08928525     0.95866165    -0.18026770
C      1.34805631     1.80316367    -0.15459171
C      1.28900022     2.96522255    -1.14944550
C      2.57228638     3.81218345    -1.22142050
O      2.62011212     4.20171171    -2.58361937
C      2.14369258     3.08686895    -3.28891046
O      1.14598330     2.47402669    -2.48653198
H     -0.18443264     0.57658707    -1.18667736
H      1.49906987     2.17212312     0.86476399
H      2.19513164     1.15890685    -0.42752289
H      0.42590941     3.60554087    -0.92102538
H      2.54408702     4.71048407    -0.60246075
H      3.45403130     3.21016451    -0.94847837
H      1.70820137     3.42665097    -4.23385725
H      2.95477718     2.36287307    -3.48362533
      16
Molecule      13350 -1557.02732277   O=CCC1OCCO1
O     -0.66755536     0.58933250     0.54042291
C      0.00593589     1.00172251    -0.36618945
C      1.26696899     1.82154592    -0.19315449
C      1.35443839     2.96147947    -1.19392421
O      0.29346566     3.87721769    -0.98567624
C      0.79759914     5.19255164    -1.21223555
C      2.28421799     4.96598497    -1.55355443
O      2.54907197     3.67854734    -1.01524513
H     -0.25746078     0.77414940    -1.42549599
H      1.32243065     2.20609743     0.82724378
H      2.12465769     1.15721981    -0.36717070
H      1.30048963     2.57667986    -2.23190520
H      0.25169694     5.67672178    -2.02976421
H      0.66535556     5.78441155    -0.29981765
H      2.44896723     4.97459796    -2.64108318
H      2.96050429     5.68335755    -1.08513703
      19
Molecule      13351 -1827.76502816   O=CNC1CCCC1
O      0.40802160    -0.44025668     0.79310579
C      0.08159732     0.65990413     0.39938897
N      0.91215529     1.57674578    -0.16472101
C      2.33198080     1.36274377    -0.37543660
C      2.77878029     1.53591279    -1.84330674
C      4.29701075     1.84861588    -1.77657882
C      4.61579328     2.11185944    -0.27539056
C      3.25022327     2.32858980     0.39353640
H     -0.95915543     1.03731841     0.46123079
H      0.51510494     2.45945701    -0.44902046
H      2.52150485     0.33906184    -0.04154592
H      2.54310077     0.65743770    -2.44906413
H      2.23338100     2.37997415    -2.28363916
H      4.89643087     1.02071823    -2.16410880
H      4.53845289     2.72058778    -2.39069283
H      5.10110432     1.23353040     0.16369144
H      5.29647828     2.95472158    -0.13129948
H      2.90411776     3.36002556     0.23879136
H      3.25306413     2.14029319     1.47030406
      17
Molecule      13352 -1637.60518618   O=CNC1CCOC1
O     -0.17965388     0.32829241    -0.84899975
C     -0.05183218     1.29450069    -0.12629209
N      1.11759646     1.71567702     0.42332220
C      2.38606429     1.02948561     0.23013359
C      3.41051597     1.88734342    -0.55820141
C      4.25246091     2.56252503     0.55812345
O      3.68002747     2.15175028     1.80130442
C      3.11135719     0.87050591     1.57193242
H     -0.89881408     1.94716265     0.16513656
H      1.11119858     2.52566391     1.02456902
H      2.15601902     0.08624616    -0.26446876
H      4.03385633     1.25218244    -1.19229220
H      2.90305323     2.60670806    -1.20284785
H      5.30351038     2.24424818     0.50392887
H      4.22592253     3.65493416     0.52852321
H      2.44660524     0.63308057     2.40511123
H      3.89060909     0.09394769     1.49994923
      18
Molecule      13353 -1759.65703292   O=COC1CCCC1
O      0.94917578    -0.06138714     0.18776566
C      0.57264725     1.05706741    -0.00062463
O      1.25533499     2.13732445     0.41026660
C      0.72999147     3.44929134     0.10196727
C      0.71320519     4.28920320     1.40061783
C      1.94219198     5.23729980     1.32046293
C      2.77761832     4.71629466     0.13393418
C      1.71465431     4.16768112    -0.82933832
H     -0.37012413     1.31722857    -0.52239044
H     -0.26521139     3.32680381    -0.33891304
H     -0.22245174     4.84836141     1.48630229
H      0.76588949     3.61392113     2.25742759
H      1.61188110     6.26233273     1.12043943
H      2.50854728     5.26233340     2.25439715
H      3.40917045     5.48685191    -0.31535140
H      3.42970571     3.89823961     0.45777560
H      2.10540414     3.50264064    -1.60337748
H      1.19077090     4.99400822    -1.32611783
      16
Molecule      13354 -1576.11365078   O=COC1CCCO1
O      0.01296150     0.14185640    -0.52893501
C      0.02824632     1.26435293    -0.12196517
O      1.10621255     2.06704815    -0.24413769
C      0.94517971     3.43183965     0.19600357
C      2.35001369     4.06352308     0.25011705
C      2.31397384     5.13223538    -0.86680500
C      1.08926347     4.71539965    -1.68836528
O      0.18869925     4.16047461    -0.71949825
H     -0.81753926     1.75052675     0.39970205
H      0.40093443     3.42893002     1.14541236
H      2.55057328     4.49537128     1.23214406
H      3.09621042     3.29024850     0.06118065
H      2.15942054     6.12836341    -0.44344709
H      3.23016344     5.15493949    -1.46039521
H      0.57201741     5.54188927    -2.17909821
H      1.34583833     3.95872426    -2.44149926
      16
Molecule      13355 -1568.14804558   O=COC1CCOC1
O      0.68625417    -0.06202443    -0.14516773
C      0.40313310     1.08380011     0.03250351
O      1.17798675     2.10083994    -0.38794230
C      0.76529937     3.44851927    -0.09647667
C      1.82790876     4.14452050     0.76599271
C      2.73283609     4.76890020    -0.30009238
O      1.82823760     5.22241875    -1.29953571
C      0.77631426     4.27390877    -1.40626273
H     -0.51416361     1.42882924     0.54977259
H     -0.22084138     3.42205204     0.37724177
H      1.35829542     4.93100764     1.36450112
H      2.33199436     3.44283580     1.43295580
H      3.30594302     5.63080325     0.04913576
H      3.43089136     4.02027791    -0.70542901
H      0.93444930     3.59025812    -2.25107115
H     -0.15843091     4.82067635    -1.56559928
      18
Molecule      13356 -1837.66022498   CC#CC1=CCCC1
C     -0.06569356     1.46363684    -0.00920089
C     -0.00107843     0.01070369    -0.00292236
C      0.07015772    -1.19503835    -0.00108531
C      0.08509598    -2.61015637     0.01495597
C      1.15252713    -3.41004072    -0.13755827
C      0.78607279    -4.87081056    -0.11781328
C     -0.66976197    -4.86261325     0.41573297
C     -1.19215084    -3.42771383     0.16478949
H      0.53018920     1.89225148     0.80494436
H      0.31786338     1.87638757    -0.94946284
H     -1.09529261     1.81800407     0.11258958
H      2.16338077    -3.05442064    -0.29962031
H      0.84931787    -5.29728725    -1.13012167
H      1.45883881    -5.47149010     0.50517518
H     -1.29605176    -5.62746125    -0.05011748
H     -0.66108105    -5.06268046     1.49175256
H     -1.82817700    -3.05819424     0.97528495
H     -1.78853654    -3.35822102    -0.75480838
      16
Molecule      13357 -1645.76155426   CC#CC1=CCOC1
C     -0.07730617     1.45553415    -0.03539845
C     -0.00007040     0.00367773    -0.02023237
C      0.08286452    -1.20088227    -0.01126925
C      0.10351996    -2.61235120     0.01350478
C      1.13559134    -3.44536226    -0.16208663
C      0.67523799    -4.86686857    -0.04741724
O     -0.72380974    -4.79213205     0.21207759
C     -1.14570426    -3.43622579     0.26317376
H      0.57027461     1.89565287     0.73141054
H      0.23670971     1.85974928    -1.00446128
H     -1.09931708     1.80140940     0.15381097
H      2.16037338    -3.16056445    -0.35898859
H      0.85556537    -5.44247367    -0.97010491
H      1.18018599    -5.40724395     0.77002273
H     -1.59127948    -3.21225139     1.24414546
H     -1.91636291    -3.24767546    -0.49941853
      15
Molecule      13358 -1538.01755092   CC#CC1=NCCO1
C     -0.07892509     1.44214546    -0.03459869
C     -0.01332311    -0.00875923    -0.00987582
C      0.04902722    -1.21116777     0.00767069
C      0.11553300    -2.63096150     0.03104960
N      1.11980368    -3.33548609    -0.31548794
C      0.72664084    -4.73719405    -0.12318305
C     -0.72809092    -4.67397887     0.41106054
O     -1.01620551    -3.26035754     0.46962479
H      0.68909508     1.87971602     0.61237532
H      0.08284954     1.82401211    -1.04845320
H     -1.05477577     1.80004721     0.30963893
H      0.80344178    -5.27763169    -1.07291721
H      1.41283697    -5.22180857     0.57984733
H     -1.45897408    -5.14495910    -0.25237825
H     -0.84366276    -5.08868497     1.41645831
      18
Molecule      13359 -1830.58819326   CC#CC1CC=CC1
C      0.25047216     1.58408802    -0.40005155
C      0.12084147     0.15520667    -0.15037363
C      0.01665902    -1.02784505     0.05211260
C     -0.11884789    -2.45453909     0.30893861
C      0.37052849    -2.91399619     1.71923630
C     -0.53742981    -4.08024910     2.02533181
C     -1.58753291    -4.12768472     1.20766394
C     -1.57775588    -3.00201217     0.20217827
H      0.98567511     1.78745966    -1.18682782
H     -0.70227648     2.02208698    -0.71845709
H      0.57425345     2.11939566     0.49969152
H      0.48036118    -3.00325751    -0.42876700
H      1.43452316    -3.17292653     1.71506374
H      0.24598387    -2.11222527     2.45924931
H     -0.35396053    -4.75991497     2.85030294
H     -2.39282802    -4.85201287     1.26273111
H     -2.30896225    -2.22761255     0.46977392
H     -1.81826636    -3.31990232    -0.81774853
      15
Molecule      13360 -1534.35854321   CC#CC1CN=CO1
C      0.11297104     1.56076194    -0.10582912
C      0.00161172     0.11128479    -0.04698123
C     -0.10106825    -1.08742937    -0.00151358
C     -0.18209103    -2.53560202     0.06529318
C      0.58924723    -3.18396080     1.26463237
N     -0.43569741    -3.89757323     2.03855533
C     -1.52869689    -3.70262190     1.43124143
O     -1.56306770    -2.96431963     0.29688599
H      0.78124340     1.94189276     0.67384708
H      0.50427745     1.89072934    -1.07418666
H     -0.86548259     2.03259066     0.03528629
H      0.11809327    -2.97572130    -0.89105594
H      1.35777880    -3.88319328     0.92179561
H      1.07506582    -2.42753011     1.88677045
H     -2.49547969    -4.08612934     1.73896632
      18
Molecule      13361 -1830.02280723   CC#CC1CCC=C1
C      0.03335251     1.52626529    -0.02636843
C     -0.00313736     0.07045259    -0.01613779
C     -0.03267262    -1.13374658    -0.00947391
C     -0.07172296    -2.59295515     0.00805929
C      0.68374768    -3.23727884     1.21360931
C     -0.12098004    -4.51086505     1.56879691
C     -1.48423402    -4.22421186     0.98373810
C     -1.46613618    -3.19083240     0.14678328
H      0.77472213     1.91153392     0.68274751
H      0.29372285     1.91335881    -1.01794158
H     -0.93796631     1.95201380     0.24952983
H      0.36831906    -2.95478000    -0.93518301
H      1.73342267    -3.43500744     0.98507084
H      0.65326314    -2.53635646     2.05207150
H      0.31376306    -5.41088554     1.11061673
H     -0.14779182    -4.69977054     2.64777936
H     -2.35549445    -4.83153642     1.20389120
H     -2.30678142    -2.80877703    -0.41995721
      15
Molecule      13362 -1533.02006551   CC#CC1COC=N1
C     -0.06433272     1.44710226     0.04667839
C      0.00482957    -0.00669278     0.02766834
C      0.05136154    -1.20917499     0.00040225
C      0.13076148    -2.66536691    -0.00721767
C      0.59441517    -3.27009834     1.35897934
O     -0.46859212    -4.18106829     1.71980820
C     -1.38700795    -4.07613785     0.73185776
N     -1.19224294    -3.30338023    -0.25183397
H      0.63247042     1.88877736    -0.67407232
H     -1.07103913     1.79539923    -0.20878853
H      0.18319990     1.84598670     1.03652272
H      0.80435966    -2.97974571    -0.81380322
H      1.52351756    -3.83940864     1.28271596
H      0.68733154    -2.51579609     2.14266432
H     -2.26237862    -4.70121363     0.87102183
      16
Molecule      13363 -1638.20194768   CC#CC1OCC=C1
C     -0.01580045     1.42113138     0.17995228
C     -0.02956098    -0.02678198     0.03305971
C     -0.03364696    -1.22534805    -0.08184963
C     -0.04584863    -2.68401279    -0.23720939
O      0.78513118    -3.33381218     0.73645714
C     -0.00365616    -4.16418496     1.58508456
C     -1.39016092    -4.11546217     1.00943120
C     -1.41963143    -3.28691270    -0.02498483
H      0.65946961     1.72619371     0.98697161
H      0.32308825     1.91290288    -0.73850083
H     -1.01241447     1.80897921     0.41809524
H      0.34994985    -2.93178617    -1.23500445
H      0.41902128    -5.17999228     1.58888750
H      0.02724034    -3.79484951     2.62299004
H     -2.22053651    -4.67988235     1.41439391
H     -2.26794638    -3.02153907    -0.64104233
      20
Molecule      13364 -1963.06799236   CC#CC1CCCC1
C      0.26126858     1.56829341    -0.52266155
C      0.16005264     0.15626110    -0.18089526
C      0.08092580    -1.01310726     0.09814699
C     -0.03148815    -2.42172670     0.44883453
C      0.13771308    -2.73051361     1.95586077
C     -0.40008608    -4.16941173     2.11244461
C     -1.40039472    -4.38287002     0.93510970
C     -1.40739373    -3.05934168     0.14003895
H     -0.65924931     1.93310488    -0.99230931
H      0.44306105     2.18293646     0.36625467
H      1.08347572     1.75188711    -1.22354118
H      0.73531524    -2.98714655    -0.10131235
H      1.17054337    -2.61476452     2.29425699
H     -0.47326077    -2.02250577     2.52655141
H      0.41939941    -4.89221258     2.04939746
H     -0.87107999    -4.31735921     3.08789727
H     -1.06629494    -5.20843048     0.29885404
H     -2.40217388    -4.64563574     1.28528423
H     -2.19179481    -2.38866468     0.50770284
H     -1.57436926    -3.19823306    -0.93116697
      18
Molecule      13365 -1772.81841652   CC#CC1CCCO1
C     -0.18458800     1.39786571     0.13144377
C     -0.01242068    -0.04721797     0.09241781
C      0.12799411    -1.24289714     0.05023562
C      0.29109967    -2.70141750     0.00266963
C      0.77522475    -3.28866762     1.34300721
C     -0.54784021    -3.41801423     2.11288273
C     -1.56128536    -3.73286534     0.99379634
O     -0.94566507    -3.37328391    -0.24844449
H      0.38003665     1.88783401    -0.66944975
H     -1.23806985     1.67268712     0.00858910
H      0.15807445     1.81708931     1.08397315
H      0.96031187    -2.96387222    -0.82418081
H      1.21796893    -4.27250515     1.15839554
H      1.51325029    -2.65894481     1.84239508
H     -0.52137192    -4.19195497     2.88314002
H     -0.79328621    -2.46849029     2.59645531
H     -1.80576446    -4.80106010     0.94617671
H     -2.49792532    -3.17650103     1.12058765
      18
Molecule      13366 -1772.82155407   CC#CC1CCOC1
C      0.17159046     1.58423509    -0.36955156
C      0.10530147     0.14736808    -0.14304783
C      0.05537849    -1.04219226     0.03978236
C     -0.02641134    -2.47582124     0.26663255
C      0.38333099    -2.94239022     1.69124586
C     -0.50275442    -4.19117621     1.92971601
O     -1.34828692    -4.33200361     0.78837568
C     -1.44926257    -3.06751228     0.16601672
H      0.79632677     1.82242834    -1.23760505
H     -0.82320923     2.00522262    -0.55326474
H      0.59581087     2.10562159     0.49581338
H      0.59727884    -3.00065341    -0.46733985
H      1.45086582    -3.16184928     1.75534294
H      0.16090511    -2.15629817     2.41657181
H      0.07392008    -5.11610150     2.02621250
H     -1.10824102    -4.07268558     2.83980349
H     -2.16710539    -2.41005291     0.68320414
H     -1.78751098    -3.21752523    -0.86191922
      16
Molecule      13367 -1584.70362790   CC#CC1COCO1
C     -0.04191782     1.49325492    -0.07665403
C      0.01339775     0.04030833    -0.01622751
C      0.05391816    -1.16241235     0.02646403
C      0.11998468    -2.61784320     0.08402347
C      0.57463149    -3.15930667     1.47509206
O     -0.28323034    -4.26277038     1.70130652
C     -1.49442933    -3.88196759     1.10057215
O     -1.16059211    -3.24093950    -0.11162367
H      0.56627146     1.88077088    -0.90119044
H     -1.06965962     1.83937211    -0.23160466
H      0.32449973     1.94643350     0.85092270
H      0.77846479    -2.99009564    -0.70977287
H      1.60815461    -3.50936609     1.48181254
H      0.44319524    -2.38540176     2.24356712
H     -2.08614171    -4.77576548     0.88547380
H     -2.05823505    -3.19583218     1.75886474
      16
Molecule      13368 -1584.47270442   CC#CC1OCCO1
C     -0.19899316     1.35651936     0.08131115
C     -0.02945911    -0.08858371     0.06943164
C      0.11454360    -1.28404107     0.05514608
C      0.29456229    -2.74666783     0.03311335
O      0.77550508    -3.24078311     1.26600171
C     -0.37513292    -3.44453640     2.08189921
C     -1.54386534    -3.56978505     1.06878017
O     -0.92009270    -3.42735505    -0.20462652
H      0.44989830     1.83600219    -0.65953642
H     -1.23238740     1.63620601    -0.15063713
H      0.04867312     1.77666032     1.06216024
H      1.00339123    -3.04080826    -0.74690608
H     -0.21142909    -4.35113360     2.66977144
H     -0.52634574    -2.59882148     2.76384951
H     -2.03623731    -4.54509635     1.09234341
H     -2.29502098    -2.78616991     1.22661754
      17
Molecule      13369 -1638.06515062   CCN=C1CN=CN1
C      0.05514060     1.57594816     0.39883017
C     -0.15234436     0.38006261    -0.52652046
N     -1.54529747    -0.04942863    -0.50933251
C     -1.87458491    -1.03587500    -1.23085434
C     -3.26072715    -1.65746934    -1.37302309
N     -3.12666530    -2.77319289    -2.32360950
C     -1.89769591    -2.79018874    -2.66332898
N     -1.08854291    -1.82159581    -2.08344089
H      1.09960714     1.90363862     0.39031168
H     -0.57530930     2.41319522     0.08600215
H     -0.22001999     1.31562451     1.42490777
H      0.15657781     0.65267391    -1.55043058
H      0.51134256    -0.44405078    -0.21267039
H     -3.63449080    -2.01984422    -0.40938569
H     -3.98806870    -0.92659912    -1.74235865
H     -1.46471098    -3.50054910    -3.36076988
H     -0.10447375    -1.70251844    -2.24690069
      17
Molecule      13370 -1685.55130218   CCN=C1OCC=C1
C      0.23058160     1.54974883    -0.26589612
C     -0.40072702     0.33208591     0.40253384
N      0.31328712    -0.00469926     1.62937095
C     -0.10948915    -0.96987775     2.32538924
O     -1.20987103    -1.74415624     2.01288544
C     -1.39418848    -2.73845084     3.02228578
C     -0.28303438    -2.50220468     4.00476816
C      0.45167163    -1.47284044     3.58360865
H      1.27911410     1.35458567    -0.51029787
H     -0.29862584     1.80651528    -1.18932740
H      0.19987376     2.41548579     0.40260449
H     -1.46174993     0.52587741     0.61863746
H     -0.39074637    -0.52463528    -0.28756068
H     -2.39131823    -2.62050426     3.46831438
H     -1.35190437    -3.73435205     2.56026839
H     -0.14331878    -3.09812471     4.89646849
H      1.32401269    -1.03116978     4.04128431
      19
Molecule      13371 -1815.76265454   CCN=C1CCCO1
C     -0.39084708     1.54749199    -0.05097894
C      0.47387262     0.30664662     0.15245229
N      1.14211090    -0.05843410    -1.09437601
C      2.02341988    -0.95626771    -1.06461004
C      2.81195153    -1.47866857    -2.24693901
C      4.02777483    -2.13698190    -1.57972416
C      3.43861400    -2.57782214    -0.23290260
O      2.41871983    -1.61510248     0.07404166
H      0.22165357     2.39724679    -0.36791922
H     -1.14141660     1.37054002    -0.82719845
H     -0.90675065     1.82053846     0.87541778
H      1.20910289     0.48131566     0.95098948
H     -0.14962915    -0.53077725     0.49810787
H      2.20690721    -2.21963397    -2.78329021
H      3.05047962    -0.67780545    -2.94664605
H      4.44599050    -2.97153386    -2.14584849
H      4.82184173    -1.40099842    -1.42008794
H      2.97965128    -3.57312051    -0.29645567
H      4.15878617    -2.57915297     0.58876139
      17
Molecule      13372 -1625.28780281   CCN=C1COCO1
C     -0.51579496     1.24529854    -0.13281377
C      0.83081157     0.63472240     0.25423871
N      1.57505819     0.25459188    -0.94213706
C      2.23345515    -0.81282015    -0.96104193
C      3.02345706    -1.36242141    -2.13225399
O      3.81266058    -2.39360351    -1.55504616
C      3.09998645    -2.83159997    -0.43088862
O      2.37980346    -1.70821055     0.07056057
H     -0.37261269     2.09864081    -0.80178121
H     -1.14026606     0.51198930    -0.65267381
H     -1.05579009     1.58477603     0.75677921
H      1.42524883     1.38393455     0.79455671
H      0.68512581    -0.21019075     0.93983980
H      2.34479930    -1.75326032    -2.90564271
H      3.67786533    -0.61345157    -2.58039611
H      2.38082466    -3.62779727    -0.68583460
H      3.80183865    -3.17952226     0.33133824
      22
Molecule      13373 -2109.88952037   CCCC1=CCCC1
C      0.07712862     1.53304938    -0.11028092
C      0.00978434     0.00616548    -0.19335927
C     -1.37299044    -0.55074160     0.19842677
C     -1.47099389    -2.04619739     0.12306494
C     -1.64892824    -2.88995942     1.14260522
C     -1.75645966    -4.33023827     0.70510757
C     -1.28502686    -4.27873950    -0.77137289
C     -1.43516856    -2.79734667    -1.19666041
H      1.06838235     1.90472343    -0.38824326
H     -0.65357838     1.99897874    -0.78104837
H     -0.13770941     1.88453356     0.90515505
H      0.26057517    -0.31568900    -1.21136636
H      0.76857356    -0.43702137     0.46309449
H     -1.61592469    -0.21897179     1.21539740
H     -2.12818787    -0.10000545    -0.46317878
H     -1.75534245    -2.58490065     2.17911390
H     -1.15069911    -5.01217254     1.31329632
H     -2.79356163    -4.68662963     0.79148723
H     -0.22969193    -4.56497815    -0.82400492
H     -1.83661385    -4.96513694    -1.41898450
H     -2.36880858    -2.62149766    -1.75199469
H     -0.62525883    -2.47048107    -1.85861487
      20
Molecule      13374 -1918.48783715   CCCC1=CCOC1
C      0.05789042     1.56602663     0.07205094
C      0.13610121     0.03767420     0.07266087
C      0.57737659    -0.53276234    -1.29008763
C      0.65639056    -2.02835123    -1.32525033
C     -0.07153286    -2.88430436    -2.03874436
C      0.36124707    -4.29555735    -1.76856439
O      1.41128165    -4.18610120    -0.80980680
C      1.65366473    -2.81704330    -0.50891727
H      1.03133440     2.01243464    -0.15988548
H     -0.65671992     1.92609054    -0.67647302
H     -0.26003313     1.94826728     1.04687144
H      0.83291539    -0.29283287     0.85235899
H     -0.84046233    -0.38682675     0.33515930
H     -0.11602688    -0.18839002    -2.06630759
H      1.56045539    -0.10851597    -1.54296476
H     -0.86296273    -2.63032167    -2.73361411
H     -0.44991432    -4.91996172    -1.36053819
H      0.73124093    -4.80362409    -2.67438122
H      2.69281975    -2.54938552    -0.76608632
H      1.54132089    -2.65197044     0.57436953
      19
Molecule      13375 -1817.98905814   CCCC1=NCCO1
C      0.07054998     1.60533653    -0.01611580
C      0.02581100     0.07646619     0.03466532
C      0.61833610    -0.56391380    -1.22255763
C      0.59414561    -2.05937316    -1.21345544
N      0.14484516    -2.81167836    -0.29408615
C      0.34232141    -4.19614024    -0.74571843
C      1.01017450    -4.06350018    -2.13969191
O      1.12140720    -2.63736588    -2.33287473
H      1.09916849     1.97229639    -0.10851141
H     -0.49511418     1.99363799    -0.87080826
H     -0.35734556     2.04246804     0.89102633
H      0.56905900    -0.29028569     0.91163549
H     -1.00560384    -0.26920303     0.15877135
H      0.08559277    -0.22464893    -2.12113723
H      1.65929394    -0.24551153    -1.36881046
H      0.96976349    -4.73794424    -0.02983693
H     -0.62028555    -4.71688952    -0.78962311
H      2.01319643    -4.49728844    -2.18829951
H      0.40872187    -4.47599614    -2.95497756
      19
Molecule      13376 -1817.48767808   CCOC1=NCCC1
C     -0.11212052     1.49096336    -0.00377676
C     -0.00505943    -0.02188618    -0.00893316
O     -1.34055954    -0.55335338     0.03852479
C     -1.44383456    -1.88571323     0.04406265
N     -0.46404005    -2.69786878     0.01842803
C     -1.00856671    -4.06029855    -0.00015405
C     -2.52320541    -3.95173101     0.34021955
C     -2.83874778    -2.47079850     0.05266449
H      0.88723056     1.93484423    -0.03942009
H     -0.67799150     1.84543309    -0.87011194
H     -0.61406513     1.84381277     0.90171804
H      0.49428935    -0.39730656    -0.90856965
H      0.55705173    -0.39849261     0.85233787
H     -0.84534333    -4.49751808    -0.99462754
H     -0.46556311    -4.69212954     0.71045878
H     -3.13998203    -4.64446376    -0.23657193
H     -2.68640795    -4.17153399     1.39948417
H     -3.48282134    -1.99234203     0.79518104
H     -3.30913486    -2.31552095    -0.92607978
      18
Molecule      13377 -1699.03334312   CCOC1=NCCN1
C     -0.13624720     1.49908695    -0.01235218
C     -0.00436994    -0.01125282    -0.03668926
O     -1.32568094    -0.56391415     0.10308893
C     -1.39590257    -1.89564984     0.10052585
N     -0.42072339    -2.71216501    -0.02289778
C     -1.02384046    -4.05072183     0.05897685
C     -2.55787128    -3.83332056    -0.09247115
N     -2.67099626    -2.41959558     0.28724932
H      0.85133945     1.95863001    -0.11393095
H     -0.76596395     1.85042596    -0.83485345
H     -0.57912326     1.83717937     0.92879524
H      0.43306618    -0.37234389    -0.97317255
H      0.62199296    -0.38383677     0.78007176
H     -0.62022714    -4.71253071    -0.71294816
H     -0.78788887    -4.50445882     1.03114155
H     -2.88540419    -4.00146548    -1.12832271
H     -3.15144787    -4.47497233     0.56401126
H     -3.43437584    -1.87876253    -0.09383239
      20
Molecule      13378 -1915.56050548   COCC1=CCCC1
C     -0.07644989     1.40923847    -0.15902967
O      0.01380343     0.00798533    -0.08768848
C     -1.24215109    -0.61516497     0.04050561
C     -1.09170060    -2.09960162     0.10037638
C      0.04106043    -2.79993197     0.04411202
C     -0.19535542    -4.28424991     0.18499594
C     -1.73153625    -4.41343172     0.01418776
C     -2.29689193    -2.99741526     0.29291051
H      0.93988024     1.79829778    -0.25752670
H     -0.66873396     1.73849362    -1.02811789
H     -0.53443025     1.83763321     0.74718654
H     -1.76281819    -0.25357666     0.94862954
H     -1.89855385    -0.33833107    -0.80724249
H      1.02512950    -2.35854066    -0.05095036
H      0.35734379    -4.87820672    -0.55216280
H      0.13792324    -4.63877190     1.17140913
H     -1.95858714    -4.69621550    -1.01851753
H     -2.16984504    -5.17789533     0.66078240
H     -2.68499853    -2.90452885     1.31811781
H     -3.13193657    -2.74152483    -0.37109939
      18
Molecule      13379 -1723.74152846   COCC1=CCOC1
C      0.03353704     1.40307992    -0.01012581
O      0.00679676    -0.00391375     0.01965863
C      0.61576935    -0.58540062    -1.10726906
C      0.55532506    -2.07253912    -1.01420707
C      0.02863573    -2.82311137    -0.05250980
C      0.20038985    -4.27595154    -0.38734686
O      0.88128791    -4.29660916    -1.64133533
C      1.12913791    -2.96797577    -2.08341540
H      1.06389777     1.79229836    -0.03202031
H     -0.50268000     1.80402423    -0.88495733
H     -0.45852420     1.75757607     0.89848265
H      0.11924848    -0.24579914    -2.03643052
H      1.66899967    -0.25608510    -1.19362743
H     -0.45515176    -2.46080838     0.84365372
H      0.79446309    -4.81636448     0.36712875
H     -0.76173546    -4.80546151    -0.47783180
H      0.65527200    -2.80340326    -3.06573682
H      2.21237594    -2.81336628    -2.22206608
      17
Molecule      13380 -1619.63017744   COCC1=NCCO1
C      0.49935640     1.41364549     0.14270896
O      0.71547685     0.02397993     0.06677269
C     -0.06270244    -0.69120613     0.99806483
C      0.24845819    -2.15166739     0.88043331
N     -0.60966636    -3.06843900     0.69124773
C      0.13470412    -4.33804490     0.70845879
C      1.61974404    -3.91903725     0.86149536
O      1.55594749    -2.48465303     1.03251909
H      0.75857509     1.81274250     1.13632061
H      1.14193218     1.88234765    -0.60590773
H     -0.54849576     1.67752737    -0.07067425
H      0.16086475    -0.35849386     2.02693499
H     -1.13908335    -0.55907420     0.82298567
H     -0.21604020    -4.96097533     1.53882369
H     -0.05183107    -4.89409047    -0.21548674
H      2.11399237    -4.34600947     1.73782101
H      2.22464852    -4.13045890    -0.02525857
      20
Molecule      13381 -1920.55108828   OCCC1=CCCC1
O      0.01858528     1.40593900    -0.08973374
C      0.05796289    -0.01093959    -0.16810290
C     -1.33138966    -0.53265091     0.20779911
C     -1.44687597    -2.02598358     0.12575609
C     -1.60159956    -2.87227725     1.14692261
C     -1.74050008    -4.30857519     0.70615160
C     -1.31404960    -4.25547495    -0.78384652
C     -1.46464056    -2.77154633    -1.19841392
H      0.89063562     1.74354950    -0.31337346
H      0.32547490    -0.34507392    -1.18289306
H      0.80433996    -0.43260574     0.52324065
H     -1.56273302    -0.18735206     1.22086803
H     -2.05654016    -0.05591118    -0.46557417
H     -1.67214354    -2.57074044     2.18740611
H     -1.12495746    -5.00056550     1.29256353
H     -2.77886316    -4.65206181     0.82303303
H     -0.26318461    -4.55015875    -0.86944485
H     -1.89093294    -4.93451380    -1.41687611
H     -2.41613548    -2.58407891    -1.71815288
H     -0.67692400    -2.44957080    -1.88913535
      18
Molecule      13382 -1729.07786899   OCCC1=CCOC1
O     -0.09298093     1.44622993    -0.06017216
C      0.02024449     0.03469857    -0.13527382
C     -1.36474271    -0.54852276     0.16083250
C     -1.40407430    -2.04456171     0.10979850
C     -1.62310259    -2.90327992     1.10274490
C     -1.59376601    -4.31424613     0.59319774
O     -1.31615129    -4.20121461    -0.80107089
C     -1.20987046    -2.83087695    -1.16621963
H      0.77185830     1.82805725    -0.23574094
H      0.36007840    -0.28518437    -1.13282807
H      0.74427764    -0.35357512     0.59806350
H     -1.68121929    -0.19613221     1.14749722
H     -2.06657138    -0.12412354    -0.56954185
H     -1.81319393    -2.65092945     2.13893521
H     -0.81630011    -4.92658338     1.07765415
H     -2.55290006    -4.83616590     0.74468547
H     -1.97354578    -2.57676335    -1.92085401
H     -0.22882435    -2.64951485    -1.63397032
      17
Molecule      13383 -1628.71776957   OCCC1=NCCO1
O     -0.17371270     1.47186561    -0.05222031
C      0.03051945     0.06611416    -0.06251577
C     -1.34062351    -0.57761535     0.09397282
C     -1.29104783    -2.06979889     0.10145561
N     -0.25307089    -2.79448925    -0.00646168
C     -0.70503929    -4.19187258     0.05537515
C     -2.24457199    -4.09842791     0.22394335
O     -2.50353693    -2.67791970     0.24011981
H      0.68273209     1.89728168    -0.15025565
H      0.49331769    -0.27321732    -0.99963983
H      0.68666823    -0.25799102     0.75721326
H     -1.81051522    -0.23218066     1.02243098
H     -2.00184043    -0.24725822    -0.71584999
H     -0.41453037    -4.72064022    -0.85869942
H     -0.22177141    -4.70545566     0.89335345
H     -2.80407622    -4.54081990    -0.60527744
H     -2.60959463    -4.52549525     1.16241806
      22
Molecule      13384 -2106.61329343   CCCC1CC=CC1
C      0.01087044     1.58218394    -0.02743845
C     -0.00396694     0.05280746     0.04563687
C     -1.41862040    -0.53727768     0.00236913
C     -1.46274330    -2.06662117     0.05364619
C     -0.91782264    -2.70034022     1.36612202
C     -1.78964399    -3.91864802     1.55655865
C     -2.85479065    -3.90039728     0.75745049
C     -2.88799375    -2.66571275    -0.11037958
H      1.03201408     1.97533518     0.00207352
H     -0.45691743     1.93910718    -0.95192728
H     -0.53973965     2.02364582     0.81088738
H      0.58358977    -0.36004029    -0.78551484
H      0.50139220    -0.27254321     0.96381438
H     -2.00801049    -0.13302842     0.83835411
H     -1.92019082    -0.19391217    -0.91330861
H     -0.85097943    -2.45501966    -0.77128241
H      0.14924382    -2.94223787     1.30374660
H     -1.02441315    -2.01210134     2.21910045
H     -1.57150799    -4.68463659     2.29307371
H     -3.63953006    -4.64915965     0.74170581
H     -3.66018645    -1.96540001     0.24385979
H     -3.12988823    -2.87875478    -1.15831863
      19
Molecule      13385 -1814.33946307   CCCC1CN=CO1
C     -0.01262385     1.53322071    -0.12194248
C     -0.00393310     0.00911073     0.02072534
C     -1.40968129    -0.59956487    -0.00237998
C     -1.43073125    -2.11698199     0.13017479
C     -2.84073686    -2.76359117     0.03519429
N     -2.79865069    -3.62184143    -1.16240887
C     -1.62279368    -3.51028134    -1.61838936
O     -0.71952517    -2.71941985    -0.99407292
H      1.00296822     1.94002212    -0.10053306
H     -0.47399669     1.83995568    -1.06720398
H     -0.57802632     2.00594400     0.68911280
H      0.58825686    -0.43841113    -0.78491558
H      0.49384644    -0.26999347     0.95907799
H     -2.01024349    -0.18541276     0.81944010
H     -1.92512871    -0.32460696    -0.93257607
H     -0.89439572    -2.42549304     1.03432641
H     -3.08771021    -3.36730827     0.91436628
H     -3.62936460    -2.01023845    -0.07547687
H     -1.24206161    -4.01196724    -2.50163838
      20
Molecule      13386 -1917.55473057   CCOC1CC=CC1
C      0.24301507     1.42192853    -0.18349928
C      0.01802701    -0.04061187     0.16292682
O     -1.31279126    -0.37977619    -0.17308171
C     -1.63557343    -1.73879047     0.03212191
C     -1.78196132    -2.15944049     1.52524079
C     -2.98906741    -3.06507302     1.50831389
C     -3.64784027    -3.00322928     0.35207311
C     -3.00449594    -2.04510558    -0.61811957
H      1.26738664     1.71971182     0.05980232
H      0.07384440     1.59326440    -1.25037723
H     -0.44638984     2.05897599     0.37795981
H      0.72264563    -0.68324324    -0.39272568
H      0.20546680    -0.21221726     1.23524617
H     -0.86176021    -2.36900497    -0.43557735
H     -0.88421415    -2.64748326     1.92092140
H     -1.96052831    -1.26960108     2.14577192
H     -3.28258056    -3.66205555     2.36501307
H     -4.56021950    -3.54243650     0.12227858
H     -3.57919374    -1.11339078    -0.70738268
H     -2.90276114    -2.45026012    -1.63061052
      17
Molecule      13387 -1629.52662928   CCOC1CN=CO1
C     -0.09540027     1.52502746    -0.06885852
C      0.01217570     0.01365192     0.02167136
O      0.72053857    -0.45198916    -1.12651410
C      0.82788790    -1.82682008    -1.22148141
C      1.56166609    -2.20430904    -2.52396242
N      2.88667123    -2.68435878    -2.10213334
C      2.84349805    -2.72019304    -0.83765297
O      1.70761823    -2.35259753    -0.18786801
H      0.89890259     1.97944662    -0.09326997
H     -0.63044464     1.82114898    -0.97553071
H     -0.63498080     1.91772770     0.79796313
H      0.54343444    -0.29022167     0.93232900
H     -0.98646405    -0.45086604     0.04826159
H     -0.14445907    -2.31188384    -1.06589327
H      1.04227593    -2.99112965    -3.08011876
H      1.65040741    -1.32689782    -3.16983269
H      3.65098349    -3.03825967    -0.18746150
      20
Molecule      13388 -1913.63342390   COCC1CC=CC1
C     -0.18498904     1.34476754    -0.30368370
O     -0.05092123    -0.04096067    -0.10671708
C      0.69370710    -0.67392057    -1.12547465
C      0.74478837    -2.17509135    -0.85185273
C     -0.67665733    -2.80583447    -0.89470862
C     -0.72193402    -3.49136747    -2.23842419
C      0.47524020    -3.54390709    -2.81854959
C      1.54708414    -2.89995346    -1.97127232
H      0.79240975     1.85360942    -0.31776351
H     -0.70228242     1.57656079    -1.24865461
H     -0.77483388     1.73988506     0.52729305
H      0.23220201    -0.48690684    -2.11166122
H      1.71664244    -0.26089913    -1.16122580
H      1.20810332    -2.31540786     0.12849073
H     -0.82323751    -3.53036482    -0.08211522
H     -1.45368568    -2.04517391    -0.76492746
H     -1.63466876    -3.90887340    -2.65002820
H      0.69140210    -4.01195249    -3.77281738
H      2.17784047    -2.20578408    -2.54246446
H      2.22932202    -3.65542822    -1.55865121
      17
Molecule      13389 -1619.41117663   COCC1CN=CO1
C      0.57807184     1.38024831     0.25180471
O      0.75738215    -0.01638494     0.19878352
C     -0.25179615    -0.72846868     0.87452244
C      0.08825791    -2.20859391     0.75640987
C      1.36329625    -2.63549149     1.52916492
N      0.87715308    -3.51130466     2.61257926
C     -0.37026941    -3.61734335     2.43204878
O     -0.96833747    -2.96997493     1.39872549
H      0.58658622     1.75261461     1.28794959
H      1.40607643     1.83635616    -0.29565539
H     -0.37067015     1.68607428    -0.21575764
H     -0.29634375    -0.44347661     1.93987268
H     -1.24328073    -0.53183771     0.43592413
H      0.11315954    -2.49415910    -0.29844256
H      2.07172875    -3.18551384     0.90214114
H      1.89557278    -1.77313050     1.94176174
H     -1.04968117    -4.20249219     3.04192188
      20
Molecule      13390 -1917.22654312   OCCC1CC=CC1
O     -0.05497352     1.45057397    -0.09800394
C      0.03350037     0.03728392     0.01430710
C     -1.38203112    -0.52514064    -0.02329936
C     -1.43881263    -2.05218776     0.04811225
C     -0.91144089    -2.67661327     1.37243065
C     -1.79639773    -3.88519819     1.56639799
C     -2.85534496    -3.86251133     0.75935532
C     -2.87029812    -2.63470688    -0.11861076
H      0.83502353     1.81168905    -0.05395497
H      0.62347963    -0.39171978    -0.81318657
H      0.53191114    -0.25425941     0.95264680
H     -1.95406844    -0.09068895     0.80673756
H     -1.86040508    -0.17625415    -0.94682793
H     -0.82759864    -2.46044202    -0.76767382
H      0.15397361    -2.92946508     1.32240168
H     -1.02037753    -1.97856030     2.21692146
H     -1.59101190    -4.64693452     2.31078914
H     -3.64782358    -4.60292854     0.74401830
H     -3.63501962    -1.92216937     0.22637075
H     -3.10879296    -2.85304547    -1.16604652
      17
Molecule      13391 -1624.75755731   OCCC1CN=CO1
O     -0.10721775     1.41820592    -0.13894896
C      0.01731026     0.00784617    -0.04069203
C     -1.38977551    -0.57708974    -0.04392317
C     -1.42084993    -2.08943892     0.11329158
C     -2.83725924    -2.72408312     0.03483549
N     -2.80220138    -3.61449916    -1.13861536
C     -1.62847715    -3.52067943    -1.60316449
O     -0.71858106    -2.71625932    -1.00450655
H      0.77512997     1.79360852    -0.20898063
H      0.58948613    -0.40864370    -0.88176941
H      0.53695784    -0.28386692     0.88763801
H     -1.96063832    -0.12945043     0.77898165
H     -1.89679028    -0.29677563    -0.97462782
H     -0.88466347    -2.39111614     1.01978183
H     -3.08981643    -3.30072752     0.93021392
H     -3.61799365    -1.96633138    -0.09727531
H     -1.25442398    -4.04522918    -2.47573717
      22
Molecule      13392 -2106.53108969   CCCC1CCC=C1
C      0.04818945     1.63522857    -0.04140244
C      0.00880999     0.10442014    -0.02373953
C      0.67841801    -0.49650608     1.21748534
C      0.68906379    -2.03321138     1.25660663
C      1.50798454    -2.61299700     2.44360357
C      0.75797534    -3.88882811     2.90127712
C     -0.62858512    -3.67990590     2.33917962
C     -0.66443997    -2.68777726     1.45174011
H      1.07974145     2.00462875    -0.02230565
H     -0.43319278     2.03844548    -0.93795961
H     -0.46690985     2.05438465     0.83015907
H     -1.03420024    -0.23136905    -0.08205761
H      0.50266579    -0.28523124    -0.92403146
H      1.71611378    -0.13799703     1.26859213
H      0.18131676    -0.12069360     2.12270120
H      1.11703954    -2.38350968     0.30286511
H      2.55232529    -2.80166589     2.18074179
H      1.50810223    -1.88137010     3.25985692
H      1.20924464    -4.80083369     2.48447938
H      0.76648047    -4.01582847     3.98992491
H     -1.47134974    -4.30633224     2.61194604
H     -1.54385795    -2.38843754     0.89173473
      19
Molecule      13393 -1812.77759200   CCCC1COC=N1
C     -0.01775471     1.56501757    -0.05277819
C     -0.00199760     0.03594032     0.01758570
C     -1.40594741    -0.57556629    -0.00258828
C     -1.40852255    -2.10711126     0.04230915
C     -2.83174236    -2.73215103     0.04977584
O     -2.84488023    -3.61254949    -1.10128654
C     -1.62910176    -3.45971562    -1.67737579
N     -0.76953776    -2.68843256    -1.15970834
H      0.99702475     1.97445728    -0.03422742
H     -0.49958478     1.91419625    -0.97294928
H     -0.56667978     1.99858607     0.79112580
H      0.57209661    -0.37455483    -0.81938311
H      0.51664703    -0.28451970     0.93113342
H     -1.98638163    -0.20139515     0.85258935
H     -1.93996186    -0.25315644    -0.90689403
H     -0.83567885    -2.43278392     0.91992763
H     -3.04772112    -3.33111462     0.93778324
H     -3.62489809    -1.98885101    -0.08193062
H     -1.48915191    -4.04490478    -2.57994264
      20
Molecule      13394 -1918.58761116   CCCC1OCC=C1
C      0.10833661     1.53935811    -0.08290596
C      0.02289856     0.01418217     0.01392352
C      0.70623831    -0.54536301     1.26575386
C      0.64308877    -2.07497115     1.35211558
O      1.30032437    -2.66580435     0.22180044
C      2.30819571    -3.57772132     0.64624376
C      2.29935508    -3.50173827     2.14711194
C      1.35157915    -2.66188834     2.54460783
H      1.15059709     1.87640704    -0.11348874
H     -0.38674754     1.91013883    -0.98600982
H     -0.36766035     2.02093147     0.77900370
H     -1.03069238    -0.29650169     0.00948670
H      0.48148357    -0.44501806    -0.86829074
H      1.76033431    -0.24041967     1.28804488
H      0.23519627    -0.12761222     2.16663009
H     -0.41902057    -2.37913059     1.33608237
H      2.07912002    -4.59179173     0.27920491
H      3.27933282    -3.29191804     0.21240725
H      2.97537671    -4.06928553     2.77402693
H      1.09442164    -2.40316289     3.56401721
      20
Molecule      13395 -1917.36773275   CCOC1CCC=C1
C     -0.01323136     1.53783213    -0.08634006
C      0.13876830     0.03050868     0.03818034
O      0.58912620    -0.47485621    -1.20203452
C      0.70247035    -1.89058240    -1.25832529
C      0.84447625    -2.32028998    -2.73564644
C      1.90933149    -3.44420312    -2.75744740
C      2.59996933    -3.28600974    -1.42394801
C      1.95293018    -2.45269846    -0.61263003
H      0.94509198     1.99941697    -0.34090891
H     -0.73132907     1.78620314    -0.87304186
H     -0.36598402     1.96641036     0.85663841
H      0.84861255    -0.21308467     0.84553550
H     -0.82492764    -0.43440082     0.30928845
H     -0.19827292    -2.32811424    -0.79178757
H     -0.10736670    -2.62014896    -3.17929733
H      1.20468542    -1.44480877    -3.28321980
H      1.44869861    -4.43824561    -2.83916323
H      2.59949530    -3.35932190    -3.60469624
H      3.50534941    -3.82796881    -1.17062260
H      2.24375484    -2.21130957     0.40336591
      18
Molecule      13396 -1733.77289483   CCOC1OCC=C1
C      0.22733372     1.46456124     0.02723837
C      0.08530926    -0.04714310    -0.00357396
O      0.70294502    -0.57777221     1.16293262
C      0.58366955    -1.96961372     1.28636876
O      1.33615181    -2.67414497     0.30722682
C      2.47484827    -3.28321036     0.90926026
C      2.26737001    -3.11494792     2.38743015
C      1.17669216    -2.39144153     2.60445079
H      1.28297861     1.75019527     0.04314480
H     -0.23860480     1.90850044    -0.85776407
H     -0.25225443     1.87971124     0.91841857
H     -0.97819771    -0.33807047    -0.02603911
H      0.55923660    -0.46786422    -0.90023715
H     -0.47322675    -2.25205971     1.14434805
H      2.51359445    -4.33696251     0.60043551
H      3.40665889    -2.80618886     0.56712955
H      2.93981478    -3.52497353     3.13015958
H      0.76588169    -2.07413975     3.55281808
      20
Molecule      13397 -1913.65977930   COCC1CCC=C1
C     -0.03038593     1.41382765     0.01206488
O     -0.02582449     0.00765077     0.00553118
C      0.66460577    -0.54779210     1.10467565
C      0.58971747    -2.06892482     1.01123557
C      1.37099216    -2.78571273     2.14521190
C      0.51649051    -4.02082707     2.53180999
C     -0.84782147    -3.67521030     1.98243050
C     -0.80823820    -2.62870573     1.16041105
H      0.99052442     1.82653011    -0.03065066
H     -0.58120922     1.74541159    -0.87176201
H     -0.52353718     1.81849483     0.91052348
H      1.71796653    -0.21559533     1.10331810
H      0.21610340    -0.20597353     2.05422707
H      0.99106716    -2.34309862     0.02446200
H      2.39077835    -3.04777657     1.85256447
H      1.44704410    -2.11387838     3.00848068
H      0.89863389    -4.94195497     2.06921698
H      0.51028291    -4.20412532     3.61243837
H     -1.73474700    -4.25430138     2.21688826
H     -1.64832306    -2.21186520     0.61770645
      17
Molecule      13398 -1617.70372337   COCC1COC=N1
C      0.59720145     0.89504807    -0.27072257
O      0.87124398     0.38297919     1.01530878
C     -0.13815878    -0.45983294     1.53512230
C     -0.04116056    -1.89546044     0.99866220
C      1.29852805    -2.58806555     1.35922707
O      0.90328211    -3.68078045     2.23039364
C     -0.44672583    -3.63438405     2.26933796
N     -1.07579240    -2.73597229     1.63359931
H     -0.35498827     1.44663636    -0.28966786
H      1.40872713     1.58264966    -0.52142215
H      0.55529923     0.11189877    -1.04207595
H      0.00314544    -0.47633090     2.62169177
H     -1.14129211    -0.05841137     1.33111406
H     -0.20780257    -1.88676028    -0.08367736
H      1.81938946    -3.01490747     0.49831266
H      1.98489479    -1.93656009     1.90556766
H     -0.90255579    -4.41135381     2.87355496
      18
Molecule      13399 -1724.11928916   COCC1OCC=C1
C     -0.09357535     1.41309439     0.62033471
O     -0.18384231     0.01735921     0.77566366
C      0.93465472    -0.66881724     0.26000605
C      0.69850644    -2.16645045     0.46979726
O      1.76708106    -2.89256794    -0.14021967
C      2.37089165    -3.77430058     0.80483534
C      1.66147472    -3.50275645     2.10183964
C      0.70951353    -2.59732377     1.91108030
H     -0.01896918     1.70067529    -0.44028684
H     -1.00234853     1.84999001     1.04171045
H      0.77917805     1.82780340     1.14913497
H      1.06429787    -0.46770208    -0.81582758
H      1.86201062    -0.36500461     0.77291096
H     -0.25511890    -2.42465584    -0.01916245
H      2.25284178    -4.81914625     0.47451794
H      3.45206923    -3.57437246     0.85970456
H      1.91566321    -3.99881123     3.03005508
H      0.02360983    -2.19256894     2.64250908
      20
Molecule      13400 -1917.04770292   OCCC1CCC=C1
O     -0.07275769     1.50216307     0.14803162
C      0.05824770     0.09222270     0.03463010
C     -1.34330528    -0.50381902    -0.00786413
C     -1.36864450    -2.03787824    -0.07433529
C     -2.79984824    -2.62941523     0.05579383
C     -2.83128909    -3.87910613    -0.85853629
C     -1.67793742    -3.63087426    -1.80208036
C     -0.88938811    -2.64477301    -1.37936172
H      0.80869822     1.88619721     0.15369992
H      0.61711252    -0.17934256    -0.87514003
H      0.61194631    -0.32616080     0.89195003
H     -1.87758340    -0.16853859     0.88973850
H     -1.88047932    -0.08607448    -0.86811516
H     -0.73599962    -2.41784953     0.74495005
H     -3.07006403    -2.84929234     1.09198728
H     -3.51910916    -1.89099045    -0.31620486
H     -2.67092689    -4.80659051    -0.29008306
H     -3.79064381    -4.00021572    -1.37429945
H     -1.51067783    -4.22772691    -2.69240430
H      0.01887153    -2.32127843    -1.87661623
      17
Molecule      13401 -1623.53140381   OCCC1COC=N1
O      0.07740430     1.42657645     0.07432171
C      0.05961020     0.00639990     0.06032619
C     -1.36149217    -0.55824008     0.00072060
C     -1.40493926    -2.08805748     0.04785446
C     -2.84279112    -2.67831812     0.02251691
O     -2.84572273    -3.56570980    -1.12326249
C     -1.61508433    -3.44180107    -1.67222518
N     -0.75114854    -2.68576332    -1.13869581
H     -0.21579018     1.73093961    -0.79016840
H      0.65666897    -0.40194855    -0.76556233
H      0.54260575    -0.30412709     0.99399883
H     -1.93880476    -0.14990328     0.83948102
H     -1.85306820    -0.22071978    -0.92256710
H     -0.86225634    -2.42781888     0.93920538
H     -3.09508711    -3.26605475     0.90818353
H     -3.61436609    -1.91775220    -0.13452323
H     -1.46662270    -4.03436609    -2.56851746
      18
Molecule      13402 -1729.21090099   OCCC1OCC=C1
O     -0.08680066     1.42503812     0.15727445
C      0.00628216     0.00956983     0.07193202
C     -1.41021402    -0.54530113    -0.00057100
C     -1.43806039    -2.06945696    -0.14657610
O     -0.78600989    -2.69036440     0.97084030
C     -1.65213383    -3.63239205     1.59742622
C     -2.94510896    -3.54129724     0.83731023
C     -2.82085315    -2.66601177    -0.15239940
H      0.79959612     1.77459418     0.28552355
H      0.57051926    -0.29833568    -0.82478202
H      0.51871588    -0.41675881     0.94527762
H     -1.96014053    -0.25612706     0.90161014
H     -1.92439981    -0.09257811    -0.85751648
H     -0.88924319    -2.34294407    -1.06574485
H     -1.21039781    -4.64117831     1.54952346
H     -1.76765781    -3.38273930     2.66364480
H     -3.82186782    -4.12535199     1.08671914
H     -3.57492162    -2.38788638    -0.87769329
      24
Molecule      13403 -2238.79628055   CCCC1CCCC1
C      0.06754440     1.57393216     0.17192125
C     -0.00312414     0.05131378     0.02524876
C      0.68185657    -0.46025568    -1.24819232
C      0.67973779    -1.98296937    -1.40302009
C     -0.70845231    -2.62959258    -1.58233798
C     -0.42681154    -4.03838407    -2.15913498
C      0.99557031    -3.96355825    -2.79169218
C      1.43724250    -2.49320104    -2.64208308
H      1.10678355     1.92004965     0.20465192
H     -0.41929698     2.07594924    -0.67182231
H     -0.42524937     1.91235025     1.08891928
H      0.46254674    -0.42250094     0.90003012
H     -1.05304159    -0.26657953     0.03167203
H      0.19643983    -0.01131906    -2.12737393
H      1.72025543    -0.10022703    -1.26087298
H      1.15099563    -2.42360669    -0.51052330
H     -1.29237947    -2.66458662    -0.65838365
H     -1.28545891    -2.03321516    -2.30181391
H     -0.45259797    -4.79249299    -1.36644044
H     -1.18686175    -4.33140248    -2.88886713
H      1.68452570    -4.62004770    -2.25014383
H      1.00666887    -4.29288077    -3.83442080
H      1.12166990    -1.90968779    -3.51756285
H      2.52250368    -2.37967719    -2.55659977
      22
Molecule      13404 -2052.49499429   CCCC1CCCO1
C      0.03342949     1.55465535    -0.05411795
C     -0.00359659     0.02448135    -0.05506844
C     -1.42648503    -0.53987846     0.01764344
C     -1.47817986    -2.06375217    -0.00667504
C     -2.88531876    -2.67266420     0.05890743
C     -2.69475192    -4.00511663    -0.67747937
C     -1.68618805    -3.61498281    -1.76589988
O     -0.90888180    -2.54410625    -1.23361289
H      1.06045377     1.92935565    -0.10848434
H     -0.51512843     1.96433088    -0.90978736
H     -0.42225409     1.96421712     0.85485521
H      0.47935329    -0.36260099    -0.95853790
H      0.57970660    -0.35795359     0.79339939
H     -1.91870929    -0.19050541     0.93608109
H     -2.01980583    -0.15930295    -0.82454995
H     -0.87256073    -2.45345658     0.83012502
H     -3.24544645    -2.78664524     1.08431311
H     -3.59462627    -2.03339729    -0.48041148
H     -2.26157640    -4.75331258    -0.00492068
H     -3.62047773    -4.41697190    -1.08680952
H     -1.01825496    -4.43816317    -2.04513473
H     -2.20008118    -3.27626715    -2.67810491
      22
Molecule      13405 -2049.02612195   CCCC1CCOC1
C      0.03582200     1.58712465     0.12998578
C      0.01177244     0.06278227    -0.01142356
C     -1.40960176    -0.51490017    -0.01364721
C     -1.46495653    -2.04057285    -0.10731355
C     -2.88147963    -2.64055306    -0.08144965
C     -2.65633780    -4.02506418    -0.69365815
O     -1.57239762    -3.88717101    -1.61270999
C     -0.92628949    -2.63117831    -1.42161129
H      1.06001832     1.97281697     0.13260468
H     -0.49936756     2.06976027    -0.69541418
H     -0.44279609     1.90499834     1.06305696
H      0.52806951    -0.22460935    -0.93624729
H      0.58383627    -0.39110968     0.80881500
H     -1.92676565    -0.19326043     0.90047938
H     -1.97746521    -0.08431643    -0.85093765
H     -0.89140978    -2.46949130     0.72620053
H     -3.31546730    -2.68350289     0.92102305
H     -3.55016792    -2.04416737    -0.71395766
H     -2.39130691    -4.76110276     0.08086449
H     -3.53072157    -4.40677117    -1.23280899
H     -1.15734703    -1.96121214    -2.26637466
H      0.15737836    -2.79250510    -1.40992740
      20
Molecule      13406 -1864.30490454   CCCC1COCO1
C     -0.13296494     1.54406044     0.09194352
C     -0.00706874     0.02040817     0.01979339
C      0.73248130    -0.57652756     1.22156813
C      0.83923487    -2.09670659     1.17177973
C      1.56430024    -2.72868314     2.37800798
O      0.83620046    -3.92153261     2.62394708
C     -0.49179419    -3.58475488     2.31891934
O     -0.45788819    -2.71228484     1.20832457
H      0.85155169     2.02437338     0.12739834
H     -0.66521182     1.94099955    -0.77801573
H     -0.68287645     1.85406212     0.98761116
H     -1.00105364    -0.43611552    -0.03970840
H      0.51691229    -0.26267095    -0.90283561
H      1.74834336    -0.15949448     1.27880652
H      0.22315625    -0.29083039     2.15168735
H      1.32187413    -2.40297078     0.23293257
H      2.60433818    -2.99268549     2.17674801
H      1.52671122    -2.05744645     3.25119488
H     -1.03857307    -4.49650792     2.05818189
H     -0.97722089    -3.08674211     3.17900574
      20
Molecule      13407 -1866.68316543   CCCC1OCCO1
C     -0.09651118     1.54718499     0.06340232
C     -0.00110157     0.02218698    -0.02549161
C      0.63646183    -0.45555122    -1.33412590
C      0.73388432    -1.96552391    -1.42448405
O     -0.55862755    -2.55626559    -1.40868533
C     -0.52763072    -3.69901116    -2.25744890
C      0.89749103    -3.68699558    -2.85067885
O      1.32618723    -2.35210118    -2.64304783
H      0.89403033     2.01241261     0.00536243
H     -0.69974673     1.95403374    -0.75573309
H     -0.55781798     1.86226264     1.00449227
H      0.58171169    -0.35904796     0.82362608
H     -0.99883845    -0.42105247     0.06376903
H      0.05531335    -0.10836856    -2.19604197
H      1.64927048    -0.04753755    -1.43706970
H      1.32400099    -2.37531413    -0.58023959
H     -0.72970467    -4.61285953    -1.68548087
H     -1.30035870    -3.59004153    -3.02716199
H      1.55263059    -4.39572733    -2.32166220
H      0.93311034    -3.90335469    -3.92047159
      22
Molecule      13408 -2050.25604051   CCOC1CCCC1
C     -0.59220289     1.48122205     0.28591978
C     -0.20615382     0.01275118     0.21058606
O     -1.35803502    -0.73488797    -0.11615501
C     -1.13733623    -2.13319690    -0.26549980
C     -1.05366572    -2.86307661     1.10596685
C     -2.44753163    -3.51207420     1.33823847
C     -3.35655080    -2.92246296     0.24203972
C     -2.39103143    -2.71252121    -0.93302616
H      0.28069325     2.09457942     0.52917798
H     -1.00088894     1.81953014    -0.67049237
H     -1.35262981     1.63848415     1.05631483
H      0.57412460    -0.14379549    -0.55439103
H      0.22156764    -0.31605249     1.17197949
H     -0.23091218    -2.28841020    -0.86939693
H     -0.25834202    -3.61441006     1.10610668
H     -0.80785072    -2.14191265     1.89003772
H     -2.37881226    -4.59880596     1.21598237
H     -2.83096231    -3.33156705     2.34602950
H     -4.20481038    -3.56815778    -0.00157858
H     -3.75438524    -1.95258674     0.55855045
H     -2.76769005    -2.04686313    -1.71306543
H     -2.14251565    -3.67629558    -1.39426937
      20
Molecule      13409 -1869.08589918   CCOC1CCCO1
C      0.41635420     1.38673013     0.05078288
C      0.07531192    -0.09185897    -0.01666957
O      0.70952614    -0.64510320    -1.16299560
C      0.47996995    -2.02095027    -1.33316984
C      1.16204179    -2.45172166    -2.64957760
C      2.29299441    -3.40151321    -2.19535853
C      2.40363255    -3.08785711    -0.69864284
O      1.06496335    -2.79262543    -0.30181991
H      1.49766472     1.52774329     0.13701242
H      0.07545071     1.90426377    -0.85060616
H     -0.06317759     1.84847061     0.91920972
H      0.41283543    -0.61548850     0.88682330
H     -1.01544598    -0.23658436    -0.09167327
H     -0.59916761    -2.22550285    -1.28765532
H      0.45538536    -2.93966516    -3.32372007
H      1.54589832    -1.55933517    -3.14754792
H      2.00162875    -4.44643582    -2.33593166
H      3.22985854    -3.23714536    -2.73288159
H      2.75518155    -3.92352330    -0.08902257
H      3.05768475    -2.22206891    -0.52194738
      20
Molecule      13410 -1859.83766463   CCOC1CCOC1
C      0.40731271     1.51468724    -0.35196199
C      0.26436099     0.02965997    -0.06311695
O      0.58003788    -0.68603089    -1.24143180
C      0.44725465    -2.09400714    -1.13138470
C      0.52776722    -2.67646334    -2.54692531
C      2.03954862    -2.80890411    -2.73469437
O      2.53011546    -3.23475427    -1.46721431
C      1.66477707    -2.75293068    -0.44146631
H      1.43266429     1.74962691    -0.65121765
H     -0.26268664     1.81364905    -1.16298933
H      0.16177397     2.10176957     0.53801408
H      0.92949695    -0.26175148     0.76580460
H     -0.76554140    -0.20742879     0.25437989
H     -0.49417746    -2.33903497    -0.61934811
H      0.05357548    -3.66237315    -2.57336484
H      0.04200830    -2.02358380    -3.27394911
H      2.33144320    -3.55724131    -3.47712065
H      2.47912980    -1.84143617    -3.01987014
H      2.19194042    -2.02477302     0.18868578
H      1.36674837    -3.59981908     0.18997229
      22
Molecule      13411 -2045.75491509   COCC1CCCC1
C      0.01351425     1.38527484     0.03877375
O      0.01418135    -0.01959270     0.08391214
C     -1.28014756    -0.57563369    -0.01918731
C     -1.17584119    -2.09015707     0.04860760
C     -0.60909747    -2.63685484     1.37123919
C     -1.04468435    -4.10848710     1.35669333
C     -2.48712815    -4.06172415     0.80646431
C     -2.54614306    -2.80232163    -0.10723705
H      1.05122052     1.71845972     0.12122230
H     -0.40684736     1.76522267    -0.90661934
H     -0.56623762     1.82270061     0.86778614
H     -1.92245533    -0.20579624     0.80130421
H     -1.75567925    -0.26131806    -0.96531329
H     -0.51095053    -2.41053463    -0.76372225
H      0.47039650    -2.49535723     1.45890495
H     -1.07771911    -2.11455323     2.21720390
H     -0.39823341    -4.67494006     0.67494024
H     -0.97921624    -4.59116235     2.33615981
H     -2.75760322    -4.97670086     0.27227319
H     -3.19883762    -3.96001576     1.63237173
H     -3.35942270    -2.13835381     0.20814529
H     -2.74392984    -3.05833465    -1.15193884
      20
Molecule      13412 -1858.06495038   COCC1CCCO1
C     -0.04159247     1.37941791    -0.79182497
O     -0.19245469    -0.01832515    -0.74233323
C      0.98836792    -0.68793916    -0.36088690
C      0.70090029    -2.18686102    -0.33950101
C      0.46384326    -2.79279552    -1.73787741
C      1.82370395    -3.42836567    -2.07234898
C      2.30213939    -3.85643521    -0.68418352
O      1.85384088    -2.83871949     0.20516292
H      0.23861291     1.79503698     0.18902747
H      0.72549187     1.68278418    -1.52223946
H     -1.00274769     1.80345265    -1.09312486
H      1.80937553    -0.47256177    -1.06669119
H      1.32261522    -0.36749375     0.63885157
H     -0.16080041    -2.35919221     0.31844893
H     -0.31354570    -3.56157550    -1.69204004
H      0.13895996    -2.03442615    -2.45292697
H      1.75115988    -4.26076786    -2.77649192
H      2.50894787    -2.68590792    -2.49454497
H      1.86808803    -4.83011665    -0.40446370
H      3.39003646    -3.93126068    -0.59186543
      20
Molecule      13413 -1856.17928442   COCC1CCOC1
C     -0.17164023     1.37067305    -0.26640757
O     -0.05062055    -0.01179090    -0.03447445
C     -1.29434328    -0.67783499    -0.00147828
C     -1.04628661    -2.16994665     0.19345114
C     -2.38066468    -2.96318166     0.25400854
C     -2.35480120    -3.82125734    -1.03311160
O     -1.39442590    -3.21801695    -1.88561217
C     -0.34418110    -2.78628964    -1.03330207
H      0.83682722     1.79153392    -0.27699120
H     -0.65587922     1.58262991    -1.23290703
H     -0.75548982     1.86874336     0.52414708
H     -1.92028301    -0.28254930     0.81715144
H     -1.84605529    -0.51571916    -0.94407275
H     -0.44698344    -2.30272003     1.09830922
H     -2.45474653    -3.58170713     1.15134185
H     -3.23836542    -2.28299921     0.25703716
H     -2.06124294    -4.85755130    -0.79818607
H     -3.30875748    -3.84955075    -1.56581678
H      0.27170347    -2.06773467    -1.57738848
H      0.28729461    -3.63891422    -0.73353829
      18
Molecule      13414 -1670.44087416   COCC1COCO1
C     -0.05155733     1.39719797    -0.65618650
O     -0.18753036    -0.00135929    -0.74638918
C      0.93854109    -0.69822480    -0.26284560
C      0.66814277    -2.18944617    -0.42884922
C      0.67714494    -2.64777343    -1.89847152
O      2.01994694    -3.07868163    -2.08817400
C      2.36065803    -3.67847850    -0.86842551
O      1.75129937    -2.91505891     0.15869674
H      0.08225957     1.72668167     0.38605367
H      0.80540004     1.76261810    -1.24350997
H     -0.96757762     1.84196383    -1.05248763
H      1.84803504    -0.42763595    -0.82467633
H      1.12257253    -0.47364706     0.79975430
H     -0.27183976    -2.44717093     0.07237565
H     -0.02714327    -3.47646094    -2.06303705
H      0.45946416    -1.84112318    -2.59968165
H      1.99419737    -4.72053607    -0.82400134
H      3.44839399    -3.65665063    -0.75050488
      18
Molecule      13415 -1670.53311806   COCC1OCCO1
C     -0.10919293     0.99487625     0.34046679
O      0.00728040    -0.38317536     0.07654277
C      0.62269608    -0.66103598    -1.15894501
C      0.70456764    -2.17521310    -1.35693678
O      1.46018752    -2.80734685    -0.35056087
C      0.55404597    -3.26993245     0.64685417
C     -0.82933140    -3.25422994    -0.04576601
O     -0.56522059    -2.78425396    -1.36458493
H      0.87539367     1.48665823     0.37764141
H     -0.71972084     1.50479837    -0.42102951
H     -0.59500899     1.10255413     1.31319102
H      0.04843599    -0.22577356    -1.99404806
H      1.64314576    -0.24394696    -1.19561436
H      1.18628181    -2.37404150    -2.32362812
H      0.86806725    -4.27354734     0.94987253
H      0.57021117    -2.60734407     1.51826094
H     -1.27818516    -4.24919782    -0.12478238
H     -1.52463121    -2.58362925     0.46948961
      22
Molecule      13416 -2049.48734141   OCCC1CCCC1
O     -0.00734064     1.44658289    -0.17582140
C      0.04783515     0.03198116    -0.05422346
C     -1.38292977    -0.48655949     0.02410780
C     -1.48650220    -2.01103397     0.09451095
C     -0.88464119    -2.65414976     1.36632148
C     -1.61868315    -4.01342329     1.54860780
C     -2.77687511    -4.01407953     0.51429072
C     -2.92985375    -2.54422714     0.09329957
H      0.89369325     1.78129436    -0.19890382
H      0.55865921    -0.42172483    -0.92038171
H      0.60876214    -0.26552653     0.84571874
H     -1.86921156    -0.04031598     0.90146136
H     -1.92387017    -0.11469790    -0.85487380
H     -0.97476208    -2.43617113    -0.78248314
H      0.20089655    -2.77246867     1.30388227
H     -1.08008067    -2.00014895     2.22510572
H     -0.94699237    -4.86186956     1.39009531
H     -2.00181782    -4.10943774     2.56879907
H     -2.50118655    -4.61713559    -0.35844817
H     -3.70017032    -4.44165111     0.91504935
H     -3.52093099    -1.99327551     0.83774815
H     -3.43009870    -2.42136199    -0.87241377
      20
Molecule      13417 -1863.02039266   OCCC1CCCO1
O     -0.13305367     1.47454721     0.14820627
C     -0.03143937     0.07544816    -0.08083444
C     -1.41824789    -0.52612090     0.10869940
C     -1.43990474    -2.03827730    -0.04482791
C     -2.83001819    -2.69840988     0.11786571
C     -2.84095918    -3.81801016    -0.95542404
C     -1.43481887    -3.71837541    -1.58142628
O     -1.01469534    -2.38296063    -1.36215402
H      0.71925253     1.87194052    -0.05146074
H      0.32620167    -0.14403526    -1.09610737
H      0.67485233    -0.39231667     0.62576350
H     -1.78490439    -0.26131158     1.10749494
H     -2.10606878    -0.08049541    -0.61912189
H     -0.74041138    -2.49143058     0.68145410
H     -2.97221971    -3.08383225     1.13051525
H     -3.62227225    -1.96792494    -0.06934175
H     -3.03137412    -4.80852381    -0.53491857
H     -3.61056060    -3.62595297    -1.70709807
H     -0.74240307    -4.42442192    -1.09290510
H     -1.41265307    -3.90795814    -2.65761395
      20
Molecule      13418 -1859.60360360   OCCC1CCOC1
O     -0.02491018     1.44675787     0.22217537
C      0.05586179     0.04243330     0.03292296
C     -1.36617525    -0.50762366     0.03203951
C     -1.43461655    -2.02910996    -0.09451636
C     -2.85901559    -2.61030800    -0.06888185
C     -2.66317805    -3.98569183    -0.71493786
O     -1.54945399    -3.86463135    -1.60249824
C     -0.92100477    -2.59965256    -1.42641617
H      0.86698098     1.80548451     0.20325762
H      0.55746588    -0.20066164    -0.91767957
H      0.63734991    -0.43637642     0.83861133
H     -1.85251739    -0.18800943     0.96124342
H     -1.92335671    -0.04009502    -0.78969976
H     -0.85838322    -2.48623899     0.72194644
H     -3.28390796    -2.66971158     0.93642939
H     -3.52399478    -1.98777171    -0.67921244
H     -2.44079965    -4.75303809     0.04121648
H     -3.53924394    -4.31956649    -1.28293024
H     -1.18558416    -1.92470002    -2.25788915
H      0.16445031    -2.74732619    -1.44740296
      18
Molecule      13419 -1674.91187913   OCCC1COCO1
O     -0.11264657     1.42959234    -0.08865545
C      0.01416843     0.01609565    -0.03781571
C     -1.39059083    -0.57192167    -0.00269932
C     -1.39498044    -2.09178030     0.09134056
C     -2.79999807    -2.72708676     0.09103659
O     -2.62713537    -3.91922580    -0.65854721
C     -1.69121243    -3.57573865    -1.64602083
O     -0.76452589    -2.68659089    -1.05376957
H      0.76718736     1.80575719    -0.18213295
H      0.54897283    -0.37576721    -0.91437964
H      0.57204425    -0.30235411     0.85880940
H     -1.92633228    -0.15600966     0.86034849
H     -1.93183455    -0.25727438    -0.90244871
H     -0.83408129    -2.41295372     0.98064409
H     -3.16274260    -2.99212315     1.08586422
H     -3.53030846    -2.05906112    -0.39283273
H     -1.17625024    -4.48299071    -1.97759822
H     -2.18717300    -3.08727538    -2.50500737
      18
Molecule      13420 -1676.89167151   OCCC1OCCO1
O     -0.08828669     1.45725346    -0.14202880
C      0.00116571     0.04893756     0.01647190
C     -1.41908079    -0.50238720     0.01082787
C     -1.45621961    -2.01545105     0.07112486
O     -0.89006373    -2.48079306     1.27620900
C     -1.44366715    -3.77290944     1.46262251
C     -2.87116525    -3.62903062     0.89523060
O     -2.79646409    -2.48075938     0.05545215
H      0.79896487     1.82185502    -0.07678540
H      0.58208435    -0.40708850    -0.80288514
H      0.49734812    -0.22140554     0.95938539
H     -1.97914520    -0.10648532     0.86312947
H     -1.92824042    -0.17961854    -0.90288809
H     -0.91154173    -2.46184537    -0.78486338
H     -0.86930808    -4.52863162     0.90575224
H     -1.41223727    -4.01660413     2.52651280
H     -3.17890626    -4.50985196     0.31910002
H     -3.61367384    -3.44690102     1.68068505
      20
Molecule      13421 -1947.44426160   CC#CC1C(C)C1C
C      0.09609402     1.52480948    -0.07034966
C      0.04268501     0.07014767    -0.02823801
C      0.00465782    -1.13495910     0.00355321
C     -0.02057385    -2.56891789     0.02732942
C     -0.48469155    -3.32952664     1.27206320
C     -0.86553233    -2.60512914     2.54315037
C     -1.34590669    -3.33506708     0.03604116
C     -2.67320810    -2.61669256    -0.05148297
H      1.13097395     1.88370278    -0.10777671
H     -0.42277344     1.92311408    -0.94986933
H     -0.37159320     1.96726920     0.81652609
H      0.78541185    -3.03617214    -0.53225302
H      0.06511318    -4.25131621     1.44615681
H     -1.31365922    -1.63043375     2.33986326
H     -1.57851988    -3.19344703     3.13148040
H      0.01859177    -2.43224430     3.16608941
H     -1.31473783    -4.26019189    -0.53443238
H     -2.63961540    -1.63585400     0.42705265
H     -2.95500217    -2.45752342    -1.09785358
H     -3.46861685    -3.20218485     0.42298207
      18
Molecule      13422 -1760.89636412   CC#CC1C(C)C1O
C     -0.08369963     1.47210894    -0.12438915
C     -0.05599943     0.01715708    -0.06227417
C      0.00805135    -1.18672108     0.00410224
C      0.01338038    -2.61848806     0.04320993
C     -0.47762899    -3.38499493     1.28159653
C     -0.87333411    -2.66631703     2.54846127
C     -1.34244212    -3.32191415     0.05261600
O     -2.50024145    -2.55027799     0.06223307
H      0.90356392     1.89460081     0.09317311
H     -0.38535844     1.82810317    -1.11577948
H     -0.78747935     1.88716297     0.60545930
H      0.80186682    -3.09400248    -0.53280602
H      0.04018825    -4.32889719     1.43188011
H     -1.47447630    -1.78299087     2.32709936
H     -1.47123615    -3.32492991     3.18704128
H      0.00713848    -2.34960945     3.11661754
H     -1.43632508    -4.21612049    -0.55968610
H     -2.26538764    -1.66170336    -0.23736705
      19
Molecule      13423 -1817.26993229   CC#CC1C(C)N1C
C      0.06586742     1.55286458    -0.21959367
C      0.01809665     0.10008232    -0.13870811
C     -0.01409649    -1.10362973    -0.07027561
C     -0.03491124    -2.54057430    -0.03729755
C     -0.42799265    -3.27948614     1.21857432
C     -0.76213839    -2.55383160     2.50237905
N     -1.29960120    -3.30143691     0.05054078
C     -2.56390178    -2.57811287     0.06751561
H      0.99184186     1.94552201     0.21539200
H      0.01526197     1.89777451    -1.25842682
H     -0.77127138     2.00817828     0.32103723
H      0.69670453    -3.00977702    -0.69305146
H      0.07058486    -4.23606031     1.37731368
H     -1.08469750    -1.52601821     2.32838395
H     -1.54961271    -3.07991896     3.05325324
H      0.12354250    -2.51883391     3.14519066
H     -2.52501706    -1.58139804     0.52555859
H     -2.90781457    -2.45874135    -0.96459100
H     -3.30365977    -3.18243586     0.60205891
      16
Molecule      13424 -1573.47748350   CC#CC1C(O)C1O
C     -0.11670565     1.43815688     0.01231759
C     -0.06321720    -0.01706144     0.00437521
C      0.02930111    -1.22063828     0.01621167
C      0.05512658    -2.65003579     0.01587896
C     -0.40966051    -3.45044808     1.25083653
O     -0.82327966    -2.80329566     2.39778821
C     -1.29792240    -3.37237712     0.04561840
O     -2.44045333    -2.58797220     0.22557946
H      0.88838032     1.86605646     0.09583135
H     -0.56999243     1.83299315    -0.90378323
H     -0.70302116     1.80825149     0.86056058
H      0.82945141    -3.11945398    -0.58427728
H      0.13473678    -4.36798262     1.45270210
H     -1.69232103    -2.42894131     2.18689872
H     -1.44722151    -4.23066031    -0.60414990
H     -2.25881759    -1.71321448    -0.14778717
      20
Molecule      13425 -1936.70757458   CC1C(C)C1CC#C
C     -0.32457983     1.05547105    -1.59911702
C     -0.02298539    -0.19740020    -0.80312705
C      1.38386038    -0.62384672    -0.42515070
C      2.62214741     0.15883114    -0.81216729
C      0.41277259    -0.17017081     0.64682322
C      0.60039477     1.12742177     1.42502213
C     -0.64779381     1.61489009     2.00681636
C     -1.68356072     1.99509019     2.48407155
H      0.36513528     1.87534548    -1.38480824
H     -0.26361581     0.85460094    -2.67442653
H     -1.33560822     1.41667154    -1.38313981
H     -0.69225643    -1.01777527    -1.05146622
H      1.55124453    -1.69844497    -0.44470698
H      2.46401030     1.23988328    -0.81334723
H      3.44763257    -0.04952952    -0.12209963
H      2.95666458    -0.11946527    -1.81771698
H      0.00090044    -0.95927036     1.27004222
H      1.33186032     0.96563557     2.22831199
H      1.02743701     1.90971373     0.78948699
H     -2.59479213     2.33961409     2.90580034
      19
Molecule      13426 -1855.47019872   CC1C(C)C1CC#N
C     -0.32372229     1.06204203    -1.59219240
C     -0.02436794    -0.19530096    -0.80214507
C      1.37897951    -0.62248371    -0.41756088
C      2.61979842     0.16311453    -0.79001873
C      0.40020503    -0.17852649     0.65215273
C      0.59293989     1.11473327     1.43301938
C     -0.66890826     1.62386940     1.97537417
N     -1.67127662     2.01191557     2.39985383
H      0.35826039     1.88544872    -1.36613486
H     -0.24750767     0.86727650    -2.66728200
H     -1.34026876     1.41434381    -1.38849449
H     -0.69309475    -1.01410907    -1.05552474
H      1.54737932    -1.69657019    -0.43746808
H      2.45945449     1.24389801    -0.80082940
H      3.43732435    -0.04093417    -0.08960499
H      2.96592589    -0.11926682    -1.79008202
H     -0.01369684    -0.96945677     1.27094221
H      1.28331054     0.95231172     2.26967814
H      1.03756632     1.90037659     0.81649486
      19
Molecule      13427 -1806.75852117   CC1C(C)N1CC#C
C     -0.13209475     1.49458795     0.65213773
C      0.07092559     0.05110042     0.24138556
C      0.40087408    -0.37519640    -1.15677460
C      0.57456672     0.59075060    -2.30969526
N      1.38083444    -0.53503073    -0.07541173
C      2.58113989     0.30096482    -0.04371132
C      3.64017953    -0.27267132    -0.87177967
C      4.51189464    -0.72934547    -1.56101378
H      0.18793752     1.65144273     1.68836710
H      0.40318053     2.21058537     0.02608078
H     -1.19708708     1.74477158     0.59866893
H     -0.54284051    -0.63319386     0.82797169
H     -0.00053563    -1.33581899    -1.47984497
H      0.86936347     1.59544348    -2.00109008
H      1.33371175     0.22059922    -3.00629951
H     -0.36843363     0.68022406    -2.85926665
H      2.42485587     1.34501506    -0.35493627
H      2.92109073     0.34179890     0.99907087
H      5.28423842    -1.13816306    -2.16404528
      18
Molecule      13428 -1724.74679863   CC1C(C)N1CC#N
C     -0.12775959     1.51017314     0.62832612
C      0.06218942     0.05979663     0.23829131
C      0.41411282    -0.38842190    -1.14674578
C      0.62253205     0.55771648    -2.30958951
N      1.37387459    -0.54585532    -0.04223528
C      2.57144411     0.28167724     0.00698258
C      3.64913225    -0.33729469    -0.77509806
N      4.49854637    -0.80476161    -1.40278213
H      0.16474817     1.67282428     1.67156127
H      0.43449106     2.21163116     0.00920246
H     -1.18666611     1.77526473     0.54199166
H     -0.56680443    -0.61150495     0.82254942
H      0.01323714    -1.35113190    -1.46161463
H      0.92568701     1.56349769    -2.01235923
H      1.38332764     0.16512844    -2.99232547
H     -0.31092995     0.65234150    -2.87378434
H      2.45815331     1.31485838    -0.35223473
H      2.90053327     0.34647016     1.05081276
      19
Molecule      13429 -1806.74785351   CC1C(CC#C)N1C
C      0.02082502     1.57101237     0.69606673
C      0.06741082     0.10135010     0.33120824
C      0.23717575    -0.40455437    -1.06820840
C      0.37468539     0.52894568    -2.26834178
C      1.11034016    -0.08689358    -3.36960038
C      1.71286009    -0.61245355    -4.26696457
N      1.28880292    -0.60116776    -0.07390158
C      2.55969885     0.09926830    -0.17766340
H      0.58548519     2.21307980     0.01792723
H     -1.01708400     1.92102998     0.69524595
H      0.41779326     1.72677483     1.70526942
H     -0.55523850    -0.50530987     0.99009355
H     -0.26947499    -1.33118305    -1.33746653
H     -0.63350040     0.79674511    -2.61193997
H      0.85771424     1.47095356    -1.99383682
H      2.24689216    -1.07035537    -5.06212145
H      2.50904852     1.14762576    -0.50538369
H      3.04794562     0.08168495     0.80208321
H      3.19766787    -0.43971020    -0.88424063
      18
Molecule      13430 -1724.85661279   CC1C(CC#N)N1C
C      0.00319993     1.57244608     0.66965352
C      0.06570238     0.09866984     0.32495142
C      0.24655038    -0.42671490    -1.06688801
C      0.37622689     0.50535913    -2.26847005
C      1.17288154    -0.08788833    -3.34462696
N      1.80284708    -0.56373423    -4.18833928
N      1.29302143    -0.59736897    -0.06573625
C      2.56359414     0.10483246    -0.17103701
H      0.58235476     2.21053413    -0.00029883
H     -1.03569065     1.91787538     0.64261118
H      0.37738210     1.73938740     1.68538367
H     -0.55766923    -0.50570771     0.98471042
H     -0.25064763    -1.35911074    -1.33243886
H     -0.62422703     0.72177213    -2.66200790
H      0.82120092     1.46728718    -2.00462686
H      2.51336899     1.14423844    -0.52646886
H      3.03652257     0.11485049     0.81573814
H      3.21422266    -0.45177787    -0.85182693
      18
Molecule      13431 -1751.32747223   CC1C(O)C1CC#C
C      0.13886672     1.62809150    -0.26671532
C      0.03405764     0.12729958    -0.10118119
C      1.26980869    -0.72906796     0.01739399
O      2.49996743    -0.06638570     0.05284574
C      0.34423228    -0.59018684     1.20444472
C      0.83601734     0.15143487     2.44361947
C      1.94395011    -0.54780451     3.09488855
C      2.86776975    -1.14174724     3.58663181
H      1.08911498     2.00768873     0.11323980
H      0.08934607     1.89293733    -1.32801250
H     -0.67903634     2.14856451     0.24353678
H     -0.77651092    -0.32357843    -0.66784748
H      1.28575310    -1.68245271    -0.51035010
H      3.00254591    -0.42693632     0.79409134
H     -0.26701279    -1.45805614     1.43443274
H      1.16233554     1.16262194     2.18413670
H      0.00976626     0.27170720     3.15469395
H      3.67227712    -1.65907118     4.04805633
      17
Molecule      13432 -1668.88653321   CC1C(O)C1CC#N
C     -0.02539408     1.57183461    -0.14332083
C      0.02222677     0.06464785    -0.01007830
C      1.32896999    -0.69296182    -0.14146697
O      2.52619375     0.02384784    -0.23299237
C      0.63680544    -0.63263830     1.19344919
C      1.25836009     0.15912053     2.33664847
C      1.98855400    -0.70693989     3.26343488
N      2.55053992    -1.40044416     3.99717884
H      0.93050419     2.03262511     0.11580517
H     -0.26020748     1.85834040    -1.17427247
H     -0.79828440     2.00641707     0.49943244
H     -0.84748845    -0.44334991    -0.41916770
H      1.32878779    -1.64461238    -0.67111101
H      2.60646948     0.36606458    -1.12947258
H      0.14278205    -1.54375964     1.51506714
H      1.95555326     0.90518177     1.94736081
H      0.48734012     0.69243488     2.90512253
      16
Molecule      13433 -1565.81433787   OC1C(O)C1CC#C
O     -0.35573384     1.15142005    -0.37324162
C     -0.16836132    -0.20957491    -0.10271514
C     -0.34920005    -0.56257001     1.34930478
O     -0.70754151     0.47424349     2.20414397
C     -1.36065860    -1.04983156     0.31824404
C     -2.75903932    -0.44433522     0.30906712
C     -3.13663320     0.10850539    -0.99157543
C     -3.39711371     0.57340048    -2.07118598
H     -1.07729364     1.23813439    -1.01153265
H      0.62229448    -0.68160479    -0.68217982
H      0.30844585    -1.29081247     1.81447710
H     -0.60500464     1.28679530     1.68575617
H     -1.30718910    -2.09755029     0.03940072
H     -3.48796585    -1.20611566     0.60777004
H     -2.80959174     0.34063314     1.07227607
H     -3.66269274     0.96870141    -3.02065623
      15
Molecule      13434 -1480.70334606   OC1C(O)C1CC#N
O     -0.05664746     1.38152362    -0.06767809
C     -0.03559206    -0.00965527    -0.04984344
C     -0.42348456    -0.67668350     1.24914005
O     -0.82853228     0.19597638     2.27584008
C     -1.35420431    -0.76650311     0.06623467
C     -2.66615862     0.00591753     0.06672536
C     -3.42630400    -0.21838513    -1.16181617
N     -4.02659748    -0.41113645    -2.13009322
H     -0.24306043     1.66220685     0.83968069
H      0.75363395    -0.42513690    -0.66844872
H      0.07772211    -1.58144617     1.58462846
H     -0.08894127     0.30843236     2.88285441
H     -1.39667675    -1.73911679    -0.41266706
H     -3.29195171    -0.27666427     0.92028909
H     -2.46309902     1.07758033     0.15618721
      20
Molecule      13435 -1912.00754686   CC1C(C)C1CC=O
C     -0.24344781     1.23335366    -1.52887461
C     -0.02611889    -0.10576919    -0.85434034
C      1.34711622    -0.64184842    -0.49960937
C      2.63089065     0.10929578    -0.78440524
C      0.38240418    -0.24366814     0.60116297
C      0.61453054     0.95689886     1.50566475
C     -0.68559986     1.43926807     2.11489397
O     -1.09056953     2.57217877     2.07316896
H      0.47013127     1.99535311    -1.20763078
H     -0.14926684     1.13651874    -2.61609373
H     -1.24591081     1.61964518    -1.31564720
H     -0.73122176    -0.86166439    -1.19236321
H      1.45795725    -1.71686286    -0.62277903
H      2.52534965     1.19092075    -0.67563683
H      3.42943388    -0.21168268    -0.10611927
H      2.97150257    -0.08314486    -1.80772826
H     -0.07669735    -1.07586887     1.13118746
H      1.27596885     0.66066472     2.33402890
H      1.08172964     1.80121355     0.99649054
H     -1.27570508     0.64014577     2.62392002
      19
Molecule      13436 -1808.41891123   CC1C(C)C1NC=O
C      0.06760139     1.43407170     0.28480601
C      0.12001345    -0.04721492    -0.01460752
C      0.67824093    -0.61868371    -1.30163428
C      1.23623363     0.24414650    -2.41374450
C      1.41879840    -0.82653422     0.00384547
N      2.66188504    -0.14155707     0.20923508
C      3.07980143     0.27573927     1.43775932
O      2.42202259     0.22884394     2.45363937
H      0.93138337     1.96974920    -0.11471155
H     -0.83331463     1.88575358    -0.14430190
H      0.05451766     1.59718194     1.36600190
H     -0.71879885    -0.59975966     0.40030150
H      0.17280488    -1.50923412    -1.66638358
H      1.77704668     1.11471885    -2.03574483
H      1.92489735    -0.32785994    -3.04681142
H      0.43128828     0.61257166    -3.05837449
H      1.38402619    -1.81872841     0.44760560
H      3.34538686    -0.15020863    -0.53263123
H      4.11149585     0.68281856     1.40021281
      18
Molecule      13437 -1738.83501372   CC1C(C)C1OC=O
C      0.25338202     1.52615547     0.27523667
C      0.17328189     0.03386814     0.03557978
C      0.66392597    -0.61754973    -1.24907102
C      1.27226645     0.17058353    -2.39009881
C      1.40987010    -0.83746197     0.03615114
O      2.68354465    -0.22238146     0.12435538
C      3.16122862    -0.00735502     1.36823704
O      4.22781301     0.49000843     1.56930955
H      1.18422037     1.95630337    -0.09899204
H     -0.57686560     2.04262460    -0.21752481
H      0.19267494     1.75176756     1.34564274
H     -0.70101634    -0.43493041     0.48082441
H      0.08114619    -1.47550313    -1.57439247
H      1.95428071     0.94577472    -2.03819256
H      1.84443636    -0.49197595    -3.04743209
H      0.49073869     0.64599452    -2.99175966
H      1.38098165    -1.81594935     0.50765047
H      2.46489436    -0.34591732     2.15903588
      19
Molecule      13438 -1783.86195567   CC1C(C)N1CC=O
C     -0.16558573     1.44891007     0.72301118
C      0.09003672     0.02377247     0.28361389
C      0.28322262    -0.38312970    -1.14458378
C      0.23083935     0.58537423    -2.30624393
N      1.39821513    -0.44339674    -0.18722289
C      2.52143302     0.47008847    -0.29562399
C      3.71357536    -0.25854832    -0.90073318
O      4.58614217     0.27858452    -1.53117213
H      0.24027035     1.61986832     1.72637928
H      0.27310815     2.19406654     0.05697533
H     -1.24346593     1.63671467     0.77101100
H     -0.39316097    -0.70551419     0.93481724
H     -0.06892257    -1.37809427    -1.41728145
H      0.44935743     1.61795557    -2.02869514
H      0.93932611     0.29303223    -3.08945128
H     -0.77094663     0.57012924    -2.74805587
H      2.36198121     1.39361131    -0.86710090
H      2.82376280     0.76931310     0.71925510
H      3.71427768    -1.35191007    -0.69473663
      19
Molecule      13439 -1782.00892021   CC1C(CC=O)N1C
C     -0.03676999     1.54161688     0.69428891
C      0.13217426     0.06872134     0.38552526
C      0.26078261    -0.47422198    -1.00443943
C      0.23719282     0.40683029    -2.24419560
C      0.98199298    -0.23711865    -3.39756730
O      1.81854425     0.31156232    -4.06634273
N      1.38848252    -0.52995274    -0.07294760
C      2.57393721     0.29049122    -0.27963904
H      0.41798211     2.20070839    -0.04693175
H     -1.10242018     1.78873984     0.74820700
H      0.40404448     1.78101670     1.66819945
H     -0.38695339    -0.56694982     1.10400271
H     -0.17272758    -1.45790480    -1.19481992
H     -0.81123798     0.51843198    -2.55988400
H      0.64502910     1.40610397    -2.09010536
H      0.69159305    -1.29559855    -3.59626712
H      2.39891233     1.30509292    -0.66292574
H      3.10371016     0.37991903     0.67406936
H      3.23721760    -0.22097320    -0.98403174
      18
Molecule      13440 -1725.16534745   CC1C(O)C1CC=O
C      0.04494197     1.63091153    -0.03288688
C      0.09348195     0.11826284    -0.01868791
C      1.41150339    -0.62222231    -0.13087100
O      2.61037831     0.09712413    -0.10161721
C      0.64228098    -0.66660901     1.16317391
C      1.18070059     0.00830995     2.40997818
C      1.92618602    -0.96024753     3.30927031
O      2.90084873    -0.68442346     3.95749312
H      0.98087511     2.06668522     0.32317028
H     -0.12870977     2.00111878    -1.04949659
H     -0.76700897     2.01114519     0.59618027
H     -0.74404038    -0.35632721    -0.52448047
H      1.44347232    -1.52802936    -0.73606322
H      2.73011535     0.51976911    -0.95853741
H      0.13338040    -1.60660228     1.36606144
H      1.84794909     0.84034573     2.18358416
H      0.34362252     0.40315318     3.00672956
H      1.48234561    -1.98429625     3.35228313
      17
Molecule      13441 -1621.35833852   CC1C(O)C1NC=O
C     -0.14010755     1.47392853     0.15972681
C      0.05484973    -0.02251346     0.07124107
C      1.37766724    -0.62725452    -0.31939296
O      2.43566505     0.27291520    -0.52792090
C      0.87714147    -0.79200316     1.09842338
N      1.60374328    -0.09413514     2.11216009
C      1.36684044    -0.25783852     3.43974591
O      0.51073357    -0.97439729     3.91406283
H      0.76283814     1.98189814     0.50195121
H     -0.40075327     1.88798264    -0.81944375
H     -0.94944751     1.71484415     0.85619849
H     -0.80978926    -0.56722476    -0.29897233
H      1.38168171    -1.49242215    -0.97976239
H      3.25872959    -0.22563095    -0.48271788
H      0.51074107    -1.75279293     1.43936276
H      2.35588864     0.50525456     1.80804074
H      2.06603753     0.34365673     4.05483087
      17
Molecule      13442 -1600.12530061   CC1C(O)C1OC=N
C     -0.05213158     1.57746449    -0.13438137
C      0.05923553     0.07020531    -0.07606175
C      1.41290553    -0.62370971    -0.10321885
O      2.59021018     0.11969984    -0.10345052
C      0.57326024    -0.64113217     1.15182376
O      1.04316352     0.19234038     2.19157689
C      1.61438449    -0.42927007     3.25158049
N      2.16876847     0.25789859     4.15033281
H      0.82056848     2.06307277     0.30437521
H     -0.12995575     1.90810578    -1.17460806
H     -0.93822610     1.92929677     0.40278116
H     -0.73860582    -0.46471843    -0.58554385
H      1.51714998    -1.53829539    -0.67965328
H      2.67099852     0.54645823     0.75877193
H      0.08817061    -1.54912217     1.50106910
H      1.51729359    -1.52214665     3.21845889
H      2.52516693    -0.34951114     4.88509988
      16
Molecule      13443 -1550.71081246   CC1C(O)C1OC=O
C     -0.00137282     1.49213663     0.42920114
C      0.05672447     0.00388597     0.17081937
C      1.33964932    -0.63906123    -0.32776055
O      2.48105630     0.14378638    -0.47265195
C      0.84984330    -0.93473269     1.06276578
O      1.69209347    -0.39864412     2.06648324
C      1.10936146    -0.02559646     3.23204510
O      1.73731086     0.41560956     4.14394240
H      0.98523009     1.88954340     0.67317460
H     -0.35210856     2.01367318    -0.46645394
H     -0.68805146     1.73438243     1.24722776
H     -0.86044179    -0.43581974    -0.21311961
H      1.26826437    -1.42911929    -1.07093779
H      2.94874464     0.14371222     0.37154256
H      0.46154041    -1.91859642     1.30850145
H      0.01605506    -0.18636512     3.22786019
      16
Molecule      13444 -1538.11293236   OC1C(O)C1CC=O
O     -0.27758985     1.30792701    -0.26083013
C     -0.13234488    -0.07054924    -0.10269037
C     -0.34124408    -0.63201763     1.28261066
O     -0.73493461     0.30505418     2.25556228
C     -1.35733347    -0.92362833     0.20170373
C     -2.74553752    -0.30984951     0.23537454
C     -3.23850243     0.00012703    -1.16473363
O     -4.27550986    -0.39981750    -1.62888843
H     -0.47446405     1.66025181     0.61870177
H      0.64302063    -0.47750952    -0.74452317
H      0.27298369    -1.44856354     1.65480027
H      0.05203920     0.57456511     2.74175036
H     -1.32384194    -1.93816124    -0.18627704
H     -3.46380315    -0.97206411     0.72660441
H     -2.71931397     0.63135848     0.79525804
H     -2.54851282     0.64502779    -1.75161754
      15
Molecule      13445 -1438.93317825   OC1C(O)C1NC=O
O     -0.29761488     1.13962034    -0.29656839
C     -0.13938867    -0.21843622    -0.06105665
C     -0.34100549    -0.62272612     1.37205675
O     -0.72918352     0.37593213     2.25159296
C     -1.34625877    -1.07067340     0.30745222
N     -2.65983720    -0.50035674     0.35480309
C     -3.22271109     0.30766171    -0.57065724
O     -2.67278628     0.76492338    -1.56047984
H     -1.00870455     1.22403577    -0.96142629
H      0.62976210    -0.71202204    -0.65279925
H      0.29411402    -1.37718213     1.82558403
H     -0.67984940     1.19971029     1.74084053
H     -1.31452346    -2.11037669    -0.01139301
H     -3.21770521    -0.71225958     1.16934178
H     -4.27818366     0.53341014    -0.33115891
      15
Molecule      13446 -1417.73339835   OC1C(O)C1OC=N
O     -0.87551348     1.46148061     0.15878772
C     -0.35951248     0.19487351    -0.06947945
C     -0.31024555    -0.68253245     1.16149888
O     -0.84293471    -0.13345444     2.31647522
C     -1.25684817    -1.02819176     0.02506351
O     -2.64430733    -0.98366364     0.31651124
C     -3.48876623    -0.20921460    -0.36281513
N     -3.16259699     0.74963606    -1.12848252
H     -1.66448516     1.52845898    -0.42209516
H      0.44252278     0.13750496    -0.80498660
H      0.53767844    -1.33572706     1.34440564
H     -1.06564396     0.78242328     2.08494125
H     -1.02054300    -1.87180018    -0.61764020
H     -4.51190667    -0.52136037    -0.13638714
H     -3.98631350     1.19561904    -1.52247554
      14
Molecule      13447 -1364.07067109   OC1C(O)C1OC=O
O     -0.04175688     1.38617697     0.27653517
C      0.10470115     0.00548094     0.12437605
C     -0.66065984    -0.81021681     1.14213650
O     -1.39712694    -0.10493498     2.08008090
C     -1.11775073    -0.77151912    -0.31364534
O     -2.20455097     0.05586898    -0.64681065
C     -3.40453602    -0.22877569    -0.05870670
O     -4.36435287     0.44944794    -0.24782747
H     -0.74965905     1.67349276    -0.31624109
H      1.08789163    -0.30545765    -0.21610997
H     -0.24344613    -1.74041040     1.51639858
H     -1.12822241     0.82282943     1.98508342
H     -1.00242551    -1.64246193    -0.95158452
H     -3.36464885    -1.13719727     0.56256764
      22
Molecule      13448 -2030.89235331   CC1C(C)C1CCO
C     -0.27617386     1.02591939    -1.69103364
C     -0.02179568    -0.19345011    -0.82910227
C      1.36624259    -0.61518650    -0.38963662
C      2.62075468     0.14728665    -0.76374472
C      0.36994386    -0.11124047     0.63692801
C      0.54460186     1.19696565     1.38113544
C     -0.76644360     1.70610679     1.97216755
O     -0.48742777     2.90083972     2.68784145
H      0.36930375     1.86962113    -1.43640301
H     -0.10840224     0.79607442    -2.74946570
H     -1.31286346     1.36690814    -1.59023735
H     -0.68775156    -1.01883226    -1.07105932
H      1.52534778    -1.69108670    -0.36898924
H      2.47027839     1.22881001    -0.79081675
H      3.42518978    -0.05111252    -0.04655648
H      2.97981099    -0.15748630    -1.75324776
H     -0.06294724    -0.88924258     1.26370576
H      1.26139200     1.06812062     2.20201815
H      0.95492202     1.98083513     0.73828074
H     -1.49456637     1.88369131     1.16466279
H     -1.19762626     0.93662647     2.63398015
H     -1.31149527     3.22788874     3.05973349
      21
Molecule      13449 -1906.48922859   CC1C(C)N1CCO
C     -0.12793418     1.46737894     0.60798173
C      0.16063588     0.01867033     0.27954720
C      0.52475630    -0.46252330    -1.09112502
C      0.66750188     0.45071271    -2.28892124
N      1.50729228    -0.49829318    -0.00487025
C      2.68026996     0.37509823    -0.00644406
C      3.48690858     0.06617993     1.25845082
O      3.77747249    -1.31070014     1.34807063
H      0.33963360     2.17474210    -0.07903214
H     -1.20877971     1.63953425     0.57068554
H      0.20838229     1.71188693     1.62181424
H     -0.41821527    -0.66891788     0.89636159
H      0.17425237    -1.45826191    -1.36535415
H      0.99481178     1.45838541    -2.02666502
H      1.39436657     0.04052939    -2.99861252
H     -0.29064480     0.53418645    -2.81294160
H      3.28563716     0.12179648    -0.88437780
H      2.45507908     1.44981900    -0.05222495
H      4.43833922     0.60953088     1.23953040
H      2.92321914     0.41742536     2.14060228
H      2.95700008    -1.74377502     1.06966209
      21
Molecule      13450 -1901.19806875   CC1C(CCO)N1C
C     -0.02504640     1.55150339     0.66506465
C      0.05634483     0.08735253     0.28535229
C      0.31678421    -0.38660681    -1.11100871
C      0.51158310     0.55184843    -2.28479408
C      1.26205162    -0.11176751    -3.43654894
O      1.32597701     0.82198096    -4.50374166
N      1.30768116    -0.59888571    -0.04722226
C      2.56802296     0.12666410    -0.03966821
H      0.56305351     2.20487953     0.01867840
H     -1.06603493     1.88849802     0.61450258
H      0.31732953     1.70248257     1.69501841
H     -0.60222946    -0.53415275     0.89369329
H     -0.16959272    -1.31878441    -1.40567771
H     -0.47105824     0.86834427    -2.65661733
H      1.04419268     1.46438874    -2.00659151
H      2.26914459    -0.41068158    -3.10510744
H      0.73452082    -1.03107697    -3.73954285
H      1.80224847     0.41402006    -5.23257341
H      2.53781606     1.15604696    -0.42381870
H      2.94141709     0.16723978     0.98907000
H      3.29908481    -0.43096521    -0.63488152
      20
Molecule      13451 -1849.10035010   CC1C(O)C1CCO
C     -0.08019892     1.59121553    -0.09769275
C      0.18456186     0.10100308    -0.09503460
C      1.58917980    -0.43064739     0.05771669
O      2.61280760     0.49264210     0.25720630
C      0.57971799    -0.66443673     1.16189127
C      0.73166433     0.00265251     2.51576862
C      1.76111366    -0.67989654     3.41297630
O      3.06452236    -0.45344518     2.86818721
H      0.72477871     2.13711854     0.39742521
H     -0.13521991     1.96199224    -1.12683731
H     -1.02805498     1.83709408     0.39404821
H     -0.44763091    -0.46123166    -0.77791940
H      1.86996818    -1.29025182    -0.55279837
H      3.06347540     0.23013421     1.07481944
H      0.18871482    -1.67842140     1.22694397
H      1.01992678     1.05184985     2.40704032
H     -0.23118342    -0.00460641     3.04216249
H      1.70426136    -0.26767514     4.43111743
H      1.55303734    -1.75843087     3.47480258
H      3.69458012    -1.03432663     3.30285891
      24
Molecule      13452 -2220.03876750   CCCC1C(C)C1C
C     -0.83632385     0.53858411     3.39292660
C     -0.79365429    -0.81212364     2.67388716
C     -1.81544733    -0.91908881     1.53235267
C     -1.73492955    -2.24036871     0.79267817
C     -2.49249277    -3.48552183     1.21954554
C     -3.41398586    -3.52822241     2.42107480
C     -2.85726187    -2.78042141    -0.07274826
C     -4.16889895    -2.04917429    -0.27437498
H     -0.09579343     0.58854386     4.19747486
H     -0.63114813     1.36266766     2.70021659
H     -1.82178626     0.72048005     3.83666324
H      0.21370040    -0.98222740     2.27119727
H     -0.97077017    -1.62099470     3.39383666
H     -2.81992588    -0.75421990     1.93726803
H     -1.64382664    -0.09786378     0.82179247
H     -0.73510613    -2.43240848     0.40647056
H     -1.94365068    -4.41515263     1.08575042
H     -3.95238878    -2.59076218     2.57854877
H     -4.16494849    -4.31859757     2.30804588
H     -2.85184593    -3.73900154     3.33791910
H     -2.52491852    -3.29057974    -0.97433273
H     -4.51382895    -1.53592381     0.62614386
H     -4.07674885    -1.29420087    -1.06344518
H     -4.95999571    -2.74487670    -0.57648631
      22
Molecule      13453 -2033.63394218   CCCC1C(C)C1O
C      0.00118297     1.54621491    -0.10381285
C     -0.09960658     0.02331267    -0.21870934
C     -1.46417133    -0.52568513     0.22349535
C     -1.54241581    -2.03592936     0.12792512
C     -2.86163944    -2.79491065     0.11069089
C     -4.20596821    -2.10418440     0.20519011
C     -2.02800456    -2.71300070    -1.13953944
O     -2.54811731    -1.93347095    -2.18131283
H      0.98254332     1.90938267    -0.42490424
H     -0.75631673     2.04111738    -0.72189511
H     -0.15342685     1.87459439     0.93007301
H      0.09426820    -0.28152755    -1.25643331
H      0.69173679    -0.44501012     0.38138402
H     -1.65900740    -0.20986481     1.25751655
H     -2.24825589    -0.07015759    -0.38964768
H     -0.72646933    -2.54532115     0.63784900
H     -2.83138514    -3.75982327     0.61084936
H     -4.26109333    -1.23440275    -0.45090720
H     -5.00695783    -2.78859067    -0.09415412
H     -4.41304958    -1.77900481     1.23059414
H     -1.51446250    -3.61558662    -1.47122155
H     -1.81046036    -1.50762739    -2.63028140
      23
Molecule      13454 -2090.45429709   CCCC1C(C)N1C
C      4.13969955    -5.59638554    -0.13850843
C      2.64253215    -5.34689351    -0.33738534
C      2.03585865    -4.44157966     0.74464943
C      0.57409312    -4.13803768     0.47801574
C     -0.55800553    -4.95424811     1.02650414
C     -0.36409851    -6.16523594     1.91524873
N     -0.34132826    -3.57525327     1.47510342
C      0.11467198    -3.29758999     2.82836383
H      4.54508039    -6.24173054    -0.92402098
H      4.70291321    -4.65659722    -0.15564781
H      4.33695969    -6.08058696     0.82455372
H      2.47377047    -4.89304300    -1.32270620
H      2.10561057    -6.30377804    -0.34963321
H      2.17910525    -4.90700573     1.72448014
H      2.59387998    -3.49498655     0.77498575
H      0.42288180    -3.69999487    -0.51076131
H     -1.44411295    -5.04410640     0.39654967
H      0.56916957    -6.14930142     2.48070535
H     -1.18688761    -6.25329288     2.63390162
H     -0.36489361    -7.07533125     1.30566428
H      0.82243524    -4.01934319     3.26011767
H      0.59355424    -2.31285779     2.84184955
H     -0.75763260    -3.25031173     3.48876507
      20
Molecule      13455 -1846.78923273   CCCC1C(O)C1O
C      0.14114251     1.52366466     0.06615692
C      0.34757484     0.00718380     0.03990886
C      0.48581534    -0.60429805     1.44191767
C      0.65477136    -2.10847126     1.42911556
C      2.00814608    -2.75584485     1.17487276
O      3.16424822    -1.95880406     1.13654880
C      1.39197165    -2.82631793     2.54698719
O      2.00015172    -2.08913223     3.56104908
H      0.98114822     2.02958347     0.55511002
H      0.04668992     1.93361746    -0.94419101
H     -0.76707626     1.78693596     0.61925559
H     -0.49045282    -0.47051005    -0.48412563
H      1.24006581    -0.23062324    -0.55706590
H      1.32759035    -0.14388181     1.96854322
H     -0.40425823    -0.35369597     2.03358524
H     -0.18459141    -2.65531292     1.00379427
H      2.06137052    -3.64982903     0.55637715
H      3.08705622    -1.33023153     0.41180669
H      0.99853164    -3.77529733     2.90056397
H      2.82816729    -1.75577835     3.18821599
      23
Molecule      13456 -2092.34874818   CCCN1C(C)C1C
C      1.72090629     0.61282297     1.05849974
C      0.93498811    -0.56268745     0.47296058
C     -0.33568429    -0.87771144     1.26683881
N     -0.99839809    -2.05404999     0.71634455
C     -2.36085434    -2.40860539     1.12400652
C     -3.15956852    -1.61795166     2.13938937
C     -2.08245281    -1.92600188    -0.26593720
C     -2.58689577    -0.60330738    -0.80459799
H      2.62363518     0.81719976     0.47488402
H      1.12023380     1.52944567     1.07159783
H      2.03170356     0.40858230     2.08940762
H      0.66217788    -0.34634404    -0.56767219
H      1.55764093    -1.46380311     0.44497315
H     -0.06541277    -1.11103118     2.30512703
H     -0.96710632     0.02401137     1.30667368
H     -2.48514150    -3.48525073     1.25036499
H     -3.10147154    -0.53787210     1.99439479
H     -4.21571670    -1.90414201     2.08706316
H     -2.81245962    -1.83528294     3.15585518
H     -2.02222275    -2.68927404    -1.04282582
H     -2.72000801     0.16153257    -0.03759563
H     -1.89964772    -0.20289354    -1.55844694
H     -3.55637791    -0.75137452    -1.29275307
      22
Molecule      13457 -2030.99463736   CCOC1C(C)C1C
C     -0.01427943     1.45879706    -0.08594818
C     -0.19282221    -0.02406876    -0.36208765
O      1.02400655    -0.53070397    -0.88973453
C      0.98387853    -1.89827072    -1.15418012
C      0.55417349    -2.38717829    -2.52590896
C      0.05907528    -1.42444003    -3.58418945
C      2.01818777    -2.43360658    -2.10292924
C      3.07054016    -1.52792080    -2.70747073
H      0.80207302     1.62116354     0.62353256
H      0.22287719     1.99666936    -1.00849165
H     -0.93132889     1.88138767     0.33545632
H     -0.44831776    -0.56243622     0.56555220
H     -1.01626389    -0.19447191    -1.07195064
H      0.71243896    -2.50164818    -0.28565375
H      0.05125281    -3.35142582    -2.53532395
H      0.43687400    -0.41389785    -3.41511892
H      0.37095553    -1.73785159    -4.58675660
H     -1.03528882    -1.37365991    -3.58165338
H      2.38780454    -3.42604686    -1.85637247
H      2.71487501    -0.50128267    -2.80534372
H      3.96302797    -1.50330213    -2.07298903
H      3.37652109    -1.88416908    -3.69726717
      20
Molecule      13458 -1843.24129419   CCOC1C(C)C1O
C      0.20992878     1.46640175    -0.03017589
C      0.38502084    -0.04119073     0.00702022
O      0.36105476    -0.52993661    -1.33370861
C      0.52727753    -1.91850175    -1.40832998
C      0.84131963    -2.49019828    -2.77173082
C      0.85469626    -1.63072490    -4.01590997
C      1.93344214    -2.38203001    -1.71811223
O      2.91934834    -1.40039332    -1.83165473
H      1.02744411     1.94067309    -0.58137020
H     -0.73130656     1.73112579    -0.51987114
H      0.20010444     1.87139071     0.98599009
H      1.33164886    -0.31910782     0.49327998
H     -0.42837274    -0.51244928     0.58039172
H     -0.11043350    -2.48087433    -0.72641405
H      0.45311023    -3.49498344    -2.92180646
H      1.31890956    -0.66076720    -3.83151641
H      1.42002997    -2.12357621    -4.81330819
H     -0.16124177    -1.44987267    -4.38137818
H      2.32452865    -3.28871357    -1.26706693
H      2.46051285    -0.55181602    -1.77090562
      18
Molecule      13459 -1656.99397375   CCOC1C(O)C1O
C     -0.33749440     1.42277346    -0.00465477
C     -0.37451171    -0.04950270     0.36143161
O     -1.24513024    -0.71434481    -0.56068606
C     -1.38921865    -2.07699340    -0.32927290
C     -2.26569652    -2.54812140     0.82901378
O     -2.83505449    -1.60716697     1.67939222
C     -2.79071803    -2.57530537    -0.59252074
O     -3.75153044    -1.59360470    -0.86664900
H      0.33432983     1.96205224     0.66958778
H      0.01764192     1.55931125    -1.03019650
H     -1.33419120     1.86649189     0.07697283
H      0.63039675    -0.49235751     0.29098426
H     -0.74594954    -0.20074873     1.38084856
H     -0.54028890    -2.69484489    -0.62448564
H     -2.00163945    -3.48001048     1.32196012
H     -3.59329298    -1.24776591     1.19255728
H     -2.96014201    -3.50999012    -1.11803931
H     -3.25559481    -0.79992674    -1.11722899
      22
Molecule      13460 -2026.13645905   COCC1C(C)C1C
C     -0.88211728     0.15756938     3.40651638
O     -0.81898707    -1.03782644     2.66977921
C     -1.64712179    -1.01560613     1.52027892
C     -1.45659305    -2.30723557     0.77072629
C     -2.11301538    -3.59779041     1.21810094
C     -2.98685139    -3.68009062     2.45198151
C     -2.55019450    -2.93680426    -0.07341897
C     -3.91937379    -2.31888939    -0.27412940
H     -0.21474074     0.05082430     4.26549875
H     -0.55694567     1.02614847     2.81074487
H     -1.90138243     0.36203158     3.77379057
H     -2.69570071    -0.86142370     1.81764275
H     -1.37418223    -0.16018987     0.87738490
H     -0.44656870    -2.40785753     0.38215561
H     -1.49204027    -4.48065971     1.08616685
H     -3.64781888    -2.81729129     2.56282870
H     -3.62052407    -4.57345693     2.42162026
H     -2.36954402    -3.73316087     3.35443313
H     -2.18211480    -3.42211484    -0.97451776
H     -4.32153031    -1.86424119     0.63397086
H     -3.88986710    -1.54066095    -1.04518204
H     -4.63812858    -3.07844080    -0.60165426
      20
Molecule      13461 -1839.12106702   COCC1C(C)C1O
C      0.01596870     1.39503427     0.12586232
O      0.10302570    -0.00645166     0.07612075
C      0.50872495    -0.48195309    -1.19376738
C      0.57678559    -1.98584761    -1.12117771
C      1.21613076    -2.82738062    -2.21413052
C      1.84733523    -2.21856236    -3.44911940
C      1.87559278    -2.69582904    -0.85524335
O      3.00761372    -1.88432267    -0.71877845
H      0.98704097     1.87482512    -0.07715451
H     -0.71527224     1.78818116    -0.59995127
H     -0.30763861     1.66888789     1.13332947
H     -0.21961804    -0.16689306    -1.96218853
H      1.48413773    -0.05572283    -1.46581908
H     -0.30169341    -2.41329402    -0.64637290
H      0.72165524    -3.77851761    -2.39649954
H      2.47572691    -1.36091558    -3.19907513
H      2.47823546    -2.95379278    -3.96177173
H      1.08831783    -1.88534325    -4.16487645
H      1.85556090    -3.55601802    -0.18658886
H      3.75864447    -2.35468519    -1.09549646
      21
Molecule      13462 -1896.13908741   COCC1C(C)N1C
C      1.34102846     1.35724754     1.27074744
O      1.02076590     0.00205057     1.07303252
C      1.58806624    -0.84410473     2.05543721
C      1.23512683    -2.26653829     1.70167158
C      1.07267926    -3.34339769     2.73115801
C      1.25795330    -3.12998883     4.22019207
N     -0.07757581    -2.85565519     1.96894408
C     -1.12329913    -2.06580757     2.60137329
H      2.42869027     1.53094875     1.23513400
H      0.86664227     1.92685722     0.46789580
H      0.96892229     1.73097772     2.23861412
H      2.68692614    -0.73402202     2.06566540
H      1.23047032    -0.55490469     3.05430641
H      1.63666038    -2.54885541     0.72828897
H      1.37339109    -4.34516739     2.42166885
H      0.99718014    -2.12582682     4.55772481
H      0.64395096    -3.84037866     4.78489658
H      2.30281822    -3.31102688     4.49464333
H     -0.80818388    -1.43444699     3.44424584
H     -1.56576667    -1.41252546     1.84413503
H     -1.90072967    -2.74441739     2.96740596
      18
Molecule      13463 -1651.10918995   COCC1C(O)C1O
C     -0.24330318     1.39149019    -0.40186228
O     -0.26174115    -0.01369507    -0.44019132
C     -1.03986011    -0.57400867     0.59882115
C     -0.99565797    -2.07211328     0.44517424
C     -1.89157324    -2.97820850     1.25105398
O     -2.83439127    -2.33670539     2.08002858
C     -2.12758663    -2.82844201    -0.23375241
O     -3.28036515    -2.15014884    -0.62500111
H      0.37958297     1.73417713    -1.23189472
H     -1.25266119     1.81843374    -0.51592012
H      0.18217100     1.77143029     0.54156367
H     -0.63775205    -0.27259518     1.58106937
H     -2.07488238    -0.20735177     0.54407472
H      0.00686152    -2.45259116     0.27103963
H     -1.47422515    -3.89496538     1.66228779
H     -3.49717117    -2.99019447     2.32981875
H     -1.88323896    -3.64137898    -0.91033805
H     -3.72175847    -1.87814170     0.19179192
      18
Molecule      13464 -1658.36131689   OCCC1C(O)C1O
O      0.06966208     1.34807379     0.07109982
C     -0.05619860    -0.05818144     0.21365549
C     -1.41173497    -0.58115568    -0.27498652
C     -1.50064269    -2.08923885    -0.18252626
C     -1.86530941    -2.75618638     1.13447094
O     -2.20910036    -1.96013334     2.22648462
C     -2.83244485    -2.80373085    -0.01710319
O     -4.00156565    -2.06195276     0.21204669
H     -0.53880693     1.75928871     0.69304845
H      0.75121002    -0.49004501    -0.38837293
H      0.10128040    -0.37750851     1.25382898
H     -2.20006648    -0.12581198     0.33415427
H     -1.56593724    -0.24534172    -1.30815417
H     -0.77746034    -2.62682131    -0.79226077
H     -1.34361635    -3.66397895     1.42398031
H     -3.13276352    -1.70620248     2.09217494
H     -2.99375169    -3.73973516    -0.54849724
H     -4.16303182    -1.48846089    -0.54413833
      16
Molecule      13465 -1581.11929382   CC(=N)N1CCC1=O
C     -0.03363321     1.47795534     0.00899245
C      0.05556253    -0.02321438     0.00277265
N      1.18383634    -0.61709514    -0.00925456
N     -1.17103625    -0.69251131     0.01104960
C     -1.46577594    -2.13476099     0.00813913
C     -2.97604914    -1.76898957     0.02310424
C     -2.51437972    -0.30001397     0.02368028
O     -3.03782845     0.77822260     0.03238859
H      0.97756215     1.88321918     0.00128997
H     -0.59006125     1.83867108    -0.86074547
H     -0.57408225     1.83229513     0.89134730
H      1.07616786    -1.63357105    -0.01196353
H     -1.11509723    -2.64830422    -0.89168595
H     -1.09906372    -2.65514789     0.89757688
H     -3.54114396    -2.05826428    -0.86430684
H     -3.52493660    -2.06419530     0.91870335
      15
Molecule      13466 -1518.97263853   CC(=O)C1CNC1=O
C     -0.04552547     1.39529265     0.39777003
C      0.10595084    -0.02512545    -0.09947770
O      1.16747413    -0.51092473    -0.41570813
C     -1.18256393    -0.83055890    -0.12005404
C     -1.07860933    -2.33936058    -0.44864371
N     -1.54636299    -2.60441029     0.92108107
C     -1.63486107    -1.29834900     1.30844933
O     -1.92064449    -0.74552576     2.33563999
H      0.93292326     1.86697285     0.49319763
H     -0.66625171     1.97358694    -0.29657581
H     -0.56741043     1.38727865     1.36187779
H     -1.97827263    -0.28590638    -0.63455658
H     -1.75764287    -2.69889098    -1.22638674
H     -0.05553018    -2.66545676    -0.64604699
H     -1.64407364    -3.45739112     1.45130384
      15
Molecule      13467 -1503.06339097   CC(=O)C1COC1=N
C     -0.42401148     1.41532596    -0.06904143
C      0.04497115    -0.00937205     0.10910023
O      0.33003321    -0.49400071     1.17803469
C      0.11278832    -0.83420174    -1.17706242
C      0.37432658    -2.34045701    -1.03716824
O     -0.96731926    -2.62519966    -1.56599051
C     -1.24373209    -1.28898850    -1.70445603
N     -2.26704566    -0.68449451    -2.10160549
H      0.30992393     1.97673175    -0.65949138
H     -1.36224492     1.42342856    -0.63486347
H     -0.55190325     1.89251516     0.90297060
H      0.70518356    -0.31129908    -1.93234266
H      1.14289419    -2.76654515    -1.68403626
H      0.47524054    -2.68831229    -0.00878646
H     -3.01230214    -1.33012394    -2.36648057
      14
Molecule      13468 -1453.82837052   CC(=O)C1COC1=O
C     -0.40231345     1.41628167    -0.07370251
C      0.07398263    -0.00505834     0.11636533
O      0.36593053    -0.47939955     1.18748269
C      0.13198651    -0.84147278    -1.16056296
C      0.37281284    -2.34645870    -1.02123677
O     -0.97861346    -2.61751420    -1.54196911
C     -1.24954728    -1.29035891    -1.68385163
O     -2.24571011    -0.76836293    -2.06760464
H      0.32576453     1.97736864    -0.67139388
H     -1.34383623     1.41795096    -0.63449222
H     -0.53045446     1.90124972     0.89424782
H      0.70987468    -0.32628747    -1.93223736
H      1.12757497    -2.78550706    -1.67417109
H      0.47108363    -2.69654749     0.00590209
      14
Molecule      13469 -1430.40406955   CC(=O)C1OCC1=O
C     -0.11080882     1.44967533     0.08172462
C     -0.07380807    -0.06355470     0.05718850
O     -0.15695608    -0.76428259     1.03230598
C      0.02837093    -0.66324404    -1.34956746
O      0.10138766    -2.09082713    -1.39543156
C     -1.18258363    -2.24726160    -2.03484805
C     -1.32817569    -0.72438603    -2.09114507
O     -2.11697456     0.06986963    -2.49664566
H      0.86002079     1.85437222    -0.22698793
H     -0.85597950     1.81895114    -0.63256513
H     -0.34548443     1.79810266     1.08792745
H      0.82894104    -0.17038936    -1.91852854
H     -1.12206284    -2.75305216    -3.00587232
H     -1.91700007    -2.75437324    -1.39659177
      16
Molecule      13470 -1580.39765793   CC(=O)N1CCC1=N
C     -0.04818247     1.49493835    -0.23639276
C      0.03215226    -0.00231812    -0.05891224
O      1.06243211    -0.64402598    -0.04958486
N     -1.17875904    -0.65714608     0.10217284
C     -1.41013475    -2.09553151     0.29299861
C     -2.93293550    -1.77576506     0.35545033
C     -2.53508492    -0.30817280     0.14991061
N     -3.06839616     0.83217907     0.04621987
H      0.96355159     1.88353924    -0.35102597
H     -0.65767131     1.74671230    -1.10868703
H     -0.54289927     1.95809946     0.62179017
H     -1.08406215    -2.70117487    -0.55547495
H     -0.96632816    -2.48569317     1.21160727
H     -3.53381143    -2.19669452    -0.45276993
H     -3.41621016    -1.98135971     1.31233716
H     -4.08206135     0.76400366     0.12197741
      15
Molecule      13471 -1530.60603658   CC(=O)N1CCC1=O
C     -0.03316716     1.49936550     0.02891853
C     -0.05131484    -0.01014246     0.07425152
O     -0.10155631    -0.67502663     1.08487978
N     -0.00526029    -0.64242426    -1.16621294
C     -0.00774853    -2.08315355    -1.47357711
C      0.06048003    -1.70159529    -2.98013544
C      0.05632846    -0.23630575    -2.50843531
O      0.08967030     0.84940981    -3.01315876
H      0.86855786     1.85795673    -0.47550105
H     -0.88107382     1.87667180    -0.54974638
H     -0.07248212     1.87795869     1.04993000
H      0.86315728    -2.60679163    -1.07479848
H     -0.92046714    -2.58751492    -1.15068756
H      0.97139855    -1.99553844    -3.50419607
H     -0.80886456    -1.97614250    -3.57987559
      15
Molecule      13473 -1521.44063328   NC(=O)C1CCC1=O
N     -0.01311394     1.24090655     0.37556202
C      0.10849573    -0.03941763    -0.07918411
O      1.14061781    -0.52827088    -0.48938152
C     -1.21193683    -0.80987405    -0.05571574
C     -1.15998756    -2.35794948     0.05548720
C     -2.10161085    -2.31462362     1.30161305
C     -1.99180353    -0.78665673     1.27055867
O     -2.29439705     0.10471386     2.01546291
H      0.83950741     1.76456567     0.50012838
H     -0.80852644     1.48154846     0.95121954
H     -1.83633737    -0.44245013    -0.87825815
H     -1.54698303    -2.90216489    -0.80549894
H     -0.15112483    -2.70922431     0.27387684
H     -3.12380231    -2.65915770     1.11483658
H     -1.74561397    -2.78416490     2.22267955
      14
Molecule      13474 -1415.06711062   NC(=O)C1CNC1=O
N     -0.08530054     1.25342003     0.33503798
C      0.09386489    -0.01861580    -0.11778024
O      1.13973174    -0.45531814    -0.55467117
C     -1.18610372    -0.84704258    -0.06193702
C     -1.03944607    -2.36767955     0.19979427
N     -1.82695210    -2.15586446     1.42820497
C     -1.93934609    -0.80190177     1.29153023
O     -2.39343964     0.07922381     1.97927056
H      0.73247271     1.83705851     0.41546363
H     -0.89029295     1.46464824     0.90982704
H     -1.82574068    -0.58984111    -0.90996236
H     -1.52163151    -3.02433781    -0.52837415
H     -0.00759299    -2.68183782     0.37018842
H     -2.04988093    -2.76446096     2.20176698
      14
Molecule      13475 -1399.86443871   NC(=O)C1COC1=N
N     -0.14121812     1.28010767     0.32481934
C      0.06012807     0.01507150    -0.12493886
O      1.09745283    -0.40032910    -0.60116268
C     -1.18771525    -0.86481759    -0.02921059
C     -0.98208401    -2.34721326     0.32273881
O     -1.78930435    -2.16229079     1.54134361
C     -1.96003811    -0.83015558     1.27233670
N     -2.51359995     0.09290166     1.91997311
H      0.65136661     1.90153363     0.35176861
H     -0.95129388     1.48685320     0.89466321
H     -1.81305294    -0.68629457    -0.90766435
H     -1.44469433    -3.08128506    -0.33809643
H      0.04382040    -2.62573342     0.56571508
H     -2.90886212    -0.23248440     2.80257898
      13
Molecule      13476 -1349.80047826   NC(=O)C1COC1=O
N     -0.12416513     1.28340392     0.28777929
C      0.08848814     0.00467146    -0.12238023
O      1.14145704    -0.42333682    -0.54615426
C     -1.16541261    -0.86784651    -0.04313806
C     -0.98160108    -2.34685929     0.31545520
O     -1.77053138    -2.14292287     1.54609889
C     -1.93653122    -0.81844233     1.27654387
O     -2.47123203     0.01897321     1.93585316
H      0.67129642     1.90050036     0.33307840
H     -0.94764377     1.51347403     0.82481401
H     -1.79867458    -0.67261189    -0.91213657
H     -1.46834496    -3.07594467    -0.33221792
H      0.04091177    -2.64089848     0.55069378
      14
Molecule      13477 -1391.28575676   NC(=O)C1NCC1=O
N      0.05556581     1.16579867     0.49071619
C      0.14096209    -0.07430257    -0.06821163
O      1.11911758    -0.52023659    -0.62441772
C     -1.18108558    -0.84953479     0.01100196
N     -1.07935504    -2.31404514     0.19329341
C     -2.10084409    -2.33124974     1.27313835
C     -1.99627746    -0.80313789     1.31129040
O     -2.32301072     0.07317959     2.05877026
H      0.89677348     1.71913688     0.53260507
H     -0.70505982     1.38881815     1.11676710
H     -1.80554923    -0.52247071    -0.83610389
H     -1.30623056    -2.86194721    -0.62629889
H     -3.10887256    -2.66000400     0.98136886
H     -1.80370085    -2.86602214     2.18159715
      13
Molecule      13478 -1324.82497388   NC(=O)C1OCC1=O
N      0.00181074     1.26390704     0.21451322
C      0.09132163    -0.08634036     0.03079817
O      1.11768201    -0.70277935    -0.12727484
C     -1.29546920    -0.75172268    -0.01418009
O     -1.29556248    -2.16224441     0.24580951
C     -2.13577769    -2.05086118     1.41572730
C     -2.17826275    -0.53384514     1.21936004
O     -2.62605633     0.42058381     1.78106173
H      0.86538016     1.76917764     0.34013929
H     -0.83869404     1.66426995     0.60526075
H     -1.78093458    -0.49604675    -0.96652418
H     -3.09815603    -2.56532186     1.30473177
H     -1.63921937    -2.39028508     2.33311982
      15
Molecule      13479 -1468.36399986   NC(=O)N1CCC1=N
N     -0.05548711     1.34143986    -0.36638069
C      0.05204263    -0.00208084    -0.05406705
O      1.10094993    -0.57376452     0.15482663
N     -1.16694914    -0.65955482     0.03434317
C     -1.39865322    -2.09273895     0.26117201
C     -2.92111155    -1.76548968     0.32353672
C     -2.52418666    -0.30082615     0.17410937
N     -3.18671458     0.77209043     0.21949525
H      0.83563610     1.76523854    -0.57954274
H     -0.80905319     1.61747852    -0.97862435
H     -1.07048485    -2.72235476    -0.56887863
H     -0.95897423    -2.45558852     1.19289931
H     -3.51066645    -2.15439640    -0.50832812
H     -3.42114610    -2.00045162     1.26379322
H     -2.59691613     1.60222174     0.16524527
      14
Molecule      13480 -1424.12960237   NC(=O)N1CCC1=O
N     -0.06100930     1.32890580     0.01587579
C      0.09003582    -0.01994249     0.00302505
O      1.13747554    -0.62989454    -0.01289722
N     -1.14536894    -0.69455757     0.01284932
C     -1.44699564    -2.13200618     0.01072083
C     -2.95763500    -1.74229329     0.02347032
C     -2.46856272    -0.28387704     0.02334555
O     -2.95311969     0.81978247     0.02875561
H      0.76859406     1.89481539    -0.00606996
H     -0.98121634     1.74572996     0.01460535
H     -1.09770971    -2.64572843    -0.88705300
H     -1.08386955    -2.65131471     0.89975166
H     -3.52691215    -2.02245067    -0.86426923
H     -3.51277406    -2.02684883     0.91873546
      20
Molecule      13482 -1925.11370963   CC(C)C1CCC1=O
C      0.00410456     1.59875215     0.11581086
C      0.03396229     0.06989198    -0.01332685
C      0.84957816    -0.57391712     1.11698446
C     -1.38507251    -0.50639384    -0.05640856
C     -2.34945765    -0.14671762    -1.23499798
C     -2.73731193    -1.64702201    -1.39690093
C     -1.56905700    -1.98424428    -0.45754874
O     -0.95970019    -2.98892455    -0.22156819
H      1.01894264     2.00991654     0.10291053
H     -0.55668394     2.06530759    -0.70053541
H     -0.46490616     1.90128068     1.05975883
H      0.51894223    -0.18153814    -0.96784130
H      0.41845073    -0.32733384     2.09508143
H      0.86421760    -1.66186231     1.01889705
H      1.88157245    -0.20793300     1.10888700
H     -1.88036746    -0.33655450     0.91053624
H     -3.16341776     0.54034716    -1.00171922
H     -1.80580226     0.23331104    -2.10393932
H     -3.70175030    -1.89982110    -0.94413678
H     -2.69681555    -2.09120305    -2.39448385
      19
Molecule      13483 -1819.07151197   CC(C)C1CNC1=O
C      0.01952177     1.60873863     0.13620089
C      0.01608049     0.07802492     0.02508898
C      0.77949606    -0.57009840     1.18934955
C     -1.41178517    -0.47007185    -0.04601965
C     -2.25745490    -0.17865066    -1.32614671
N     -2.33647853    -1.62808927    -1.52377955
C     -1.55822613    -1.96491608    -0.44425390
O     -1.15369926    -3.01822271    -0.02537082
H      1.04390091     1.99486585     0.15716640
H     -0.49745308     2.08152244    -0.70564596
H     -0.47644734     1.93359070     1.05856758
H      0.52300296    -0.19827164    -0.91105798
H      0.33521363    -0.28371504     2.15035048
H      0.75123836    -1.66002438     1.11817387
H      1.82449815    -0.24383573     1.19748248
H     -1.95432522    -0.24317461     0.87820930
H     -3.22417366     0.30668910    -1.16057466
H     -1.71340926     0.34897801    -2.11723835
H     -2.72357542    -2.18908196    -2.26805874
      19
Molecule      13484 -1804.14055167   CC(C)C1COC1=N
C      0.02245329     1.57948758     0.11426933
C      0.02508378     0.04588690     0.05939497
C      0.73824665    -0.55928987     1.27578937
C     -1.40565855    -0.49389381    -0.05365949
C     -2.19239010    -0.23631626    -1.36008114
O     -2.29748386    -1.67632362    -1.59049077
C     -1.57638574    -1.95154269    -0.44758101
N     -1.20635795    -3.04973902     0.03341228
H      1.04470431     1.96776004     0.16271962
H     -0.45899342     2.02098837    -0.76509825
H     -0.51079800     1.93750691     1.00294558
H      0.56644046    -0.26546796    -0.84529762
H      0.25389548    -0.24116815     2.20694258
H      0.71552195    -1.65115179     1.24069189
H      1.78134349    -0.22926650     1.31527376
H     -1.97460093    -0.24065679     0.84724665
H     -3.18136826     0.21743953    -1.26395750
H     -1.63019138     0.24306666    -2.16643271
H     -1.50956106    -3.83227177    -0.54909192
      18
Molecule      13485 -1755.29458709   CC(C)C1COC1=O
C      0.02843603     1.60104264     0.13457747
C      0.02438748     0.06890077     0.05145143
C      0.73738486    -0.56366696     1.25469918
C     -1.40806664    -0.46617490    -0.06572269
C     -2.19574212    -0.23003519    -1.37047076
O     -2.28292681    -1.67517848    -1.59329187
C     -1.56442130    -1.94167193    -0.45475579
O     -1.22821429    -3.00568353    -0.04217241
H      1.05288553     1.98331655     0.18351359
H     -0.45636889     2.05930124    -0.73405257
H     -0.49814063     1.94470974     1.03268408
H      0.56288799    -0.22653866    -0.86028805
H      0.25703708    -0.26207082     2.19317593
H      0.71283126    -1.65487844     1.20014312
H      1.78199165    -0.24009837     1.29786791
H     -1.97931820    -0.22480548     0.83707649
H     -3.19138653     0.20751841    -1.27755224
H     -1.63999605     0.24747609    -2.18109607
      19
Molecule      13486 -1799.24911536   CC(C)C1NCC1=O
C     -0.01084082     1.49483980    -0.13969300
C      0.04188710    -0.02539548     0.04942862
C      0.82577386    -0.42729578     1.30573402
C     -1.37407748    -0.60881967     0.09677857
N     -2.19587701    -0.43141768    -1.13885512
C     -2.55734683    -1.87255016    -1.20708625
C     -1.53697328    -2.12910856    -0.08773401
O     -1.04072564    -3.09973674     0.40209659
H      0.99736948     1.91036094    -0.23715787
H     -0.57532002     1.75488931    -1.03981626
H     -0.48898407     1.98152782     0.71951891
H      0.53736003    -0.45991374    -0.82896088
H      0.37441721     0.00969191     2.20493103
H      0.84311811    -1.51320271     1.43195269
H      1.85852615    -0.06925686     1.24792445
H     -1.87920605    -0.27638169     1.01899301
H     -2.99269617     0.18136922    -1.01583812
H     -3.58056285    -2.12683427    -0.89702813
H     -2.35529194    -2.35161960    -2.17134974
      18
Molecule      13487 -1735.05615170   CC(C)C1OCC1=O
C     -0.05930278     1.47634057    -0.16517944
C      0.00689944    -0.04035784     0.05010575
C      0.84594157    -0.42211573     1.27738252
C     -1.40199125    -0.61835032     0.18780145
O     -2.25429484    -0.39097442    -0.96738353
C     -2.47927547    -1.79299270    -1.21186473
C     -1.56913199    -2.13016903    -0.02503941
O     -1.14607154    -3.12267284     0.48500830
H      0.94206683     1.88632919    -0.33077780
H     -0.68054275     1.72024076    -1.03074497
H     -0.48544764     1.97692848     0.71230344
H      0.46066090    -0.49550495    -0.84089383
H      0.86782462    -1.50548827     1.42582662
H      1.87538370    -0.06955310     1.16224405
H      0.43862133     0.03513801     2.18679046
H     -1.87878880    -0.25000647     1.10916018
H     -3.52920176    -2.08881883    -1.08884274
H     -2.12194904    -2.12342986    -2.19530097
      19
Molecule      13488 -1818.72324422   CC(C)N1CCC1=O
C      0.01490960     1.46477496    -0.27177398
C     -0.00558849    -0.03522442     0.06109148
C      0.69297804    -0.33830962     1.39241614
N     -1.36813989    -0.55379817     0.07045464
C     -2.18491528    -1.13827982    -1.00058075
C     -3.38171127    -1.12270977    -0.01030412
C     -2.39871516    -0.45022577     0.97629520
O     -2.46101903     0.01052195     2.08871627
H      1.04432763     1.83028113    -0.34222866
H     -0.48189567     1.66447297    -1.22634051
H     -0.50008435     2.03240677     0.50910865
H      0.51400272    -0.57835139    -0.73866805
H      1.72149921     0.03408440     1.36971336
H      0.16160906     0.13836435     2.21908697
H      0.71872628    -1.41534486     1.58076143
H     -2.30526751    -0.48990322    -1.87609099
H     -1.84575968    -2.12724846    -1.32716822
H     -4.22778966    -0.49648351    -0.29800175
H     -3.74150102    -2.10264786     0.30789689
      18
Molecule      13489 -1740.33036878   CC(O)C1CCC1=O
C      0.03963607     1.55896509     0.04183728
C      0.02931209     0.02921776     0.03697146
O      0.75942016    -0.50428301     1.13896348
C     -1.39474282    -0.53630601     0.01280390
C     -1.61406477    -2.08357973     0.01131562
C     -2.67258244    -1.94741205     1.14902902
C     -2.15199577    -0.52140748     1.35492491
O     -2.14721459     0.23900095     2.28434349
H      1.06805416     1.92595646     0.09726875
H     -0.42399023     1.96043573    -0.86535869
H     -0.51800785     1.93987203     0.90383448
H      0.56206368    -0.33739749    -0.84927782
H      0.40241755    -0.09890840     1.93868172
H     -1.99053305    -0.04902252    -0.76832545
H     -1.96053567    -2.52305675    -0.92425659
H     -0.71587643    -2.60040835     0.35369310
H     -3.70185524    -1.94562147     0.77476902
H     -2.61293646    -2.61582529     2.01106667
      17
Molecule      13490 -1634.48332657   CC(O)C1CNC1=O
C     -0.01330191     1.57653990     0.03920890
C      0.02519976     0.04773505     0.01576327
O      0.78514118    -0.47773796     1.10151927
C     -1.38535695    -0.54915345     0.00789930
C     -1.52070799    -2.09902701     0.08706972
N     -2.28515989    -1.90381726     1.32842798
C     -2.07712575    -0.55072860     1.39777791
O     -2.28712017     0.27195935     2.25382463
H      1.00305141     1.97484587     0.09940023
H     -0.48891807     1.97291120    -0.86375418
H     -0.58651847     1.92808048     0.90363088
H      0.55598681    -0.29220772    -0.88204246
H      0.45027039    -0.06899039     1.90930515
H     -2.00026624    -0.09725884    -0.77486118
H     -2.08638045    -2.58009138    -0.71535582
H     -0.56287451    -2.60409967     0.23978161
H     -2.52628470    -2.55558753     2.06141698
      17
Molecule      13491 -1619.64461016   CC(O)C1COC1=N
C     -0.06176352     1.59425478     0.04900255
C     -0.02936862     0.06679769    -0.01075214
O      0.51877379    -0.40581792    -1.23535254
C      0.72185028    -0.53553273     1.18445536
C      0.93623730    -2.06420376     1.21204931
O      2.38907534    -1.86429351     1.19325142
C      2.23780881    -0.50377750     1.09102181
N      3.08879000     0.40381742     0.91278310
H      0.95601948     1.99608474     0.09022792
H     -0.56525606     1.98935868    -0.83725569
H     -0.59797357     1.94263921     0.93784002
H     -1.05524278    -0.32187567     0.00152585
H      1.38483456     0.00840861    -1.33833477
H      0.34460081    -0.12774056     2.12602430
H      0.62681912    -2.59620142     2.11368388
H      0.61465962    -2.58695428     0.30935267
H      4.03497756     0.02185023     0.85805033
      16
Molecule      13492 -1570.25459487   CC(O)C1COC1=O
C     -0.06503060     1.59087424     0.04871194
C      0.02244366     0.06517174     0.01505995
O      0.81415440    -0.44798220     1.08036037
C     -1.36891429    -0.58296002     0.01780505
C     -1.46493248    -2.11173193     0.17565741
O     -2.18625228    -1.94249785     1.44428114
C     -2.07844362    -0.58279113     1.37833662
O     -2.41112872     0.21854334     2.19518102
H      0.93943317     2.01990653     0.09021481
H     -0.57094237     1.97722217    -0.84180698
H     -0.63063998     1.92316244     0.92594299
H      0.54480168    -0.25230359    -0.89561766
H      0.51651010    -0.03134044     1.89817926
H     -1.99398455    -0.17448610    -0.78076191
H     -2.07958263    -2.64861650    -0.54822775
H     -0.51404928    -2.61607843     0.35043133
      17
Molecule      13493 -1611.91745856   CC(O)C1NCC1=O
C      0.01978232     1.28649977     0.85575638
C     -0.15292846     0.37387290    -0.35991487
O      0.85197325    -0.63010971    -0.41074735
C     -1.55802231    -0.24659522    -0.39749783
N     -1.89418640    -1.03891048    -1.61392554
C     -2.29233741    -2.23742907    -0.82884390
C     -1.73315461    -1.54195520     0.41787392
O     -1.45133098    -1.87526503     1.53174108
H      1.03975264     1.67843430     0.88461416
H     -0.67636814     2.13110359     0.82494002
H     -0.16673104     0.73062020     1.78196150
H     -0.02146282     0.94903452    -1.28400708
H      0.88010598    -1.05670518     0.45388149
H     -2.31121173     0.50885039    -0.12759157
H     -2.64891948    -0.64187139    -2.16019267
H     -3.37234122    -2.42558715    -0.74990187
H     -1.79311110    -3.16592256    -1.12641999
      16
Molecule      13494 -1548.08092027   CC(O)C1OCC1=O
C      0.33304841     0.46759134    -0.84428666
C      0.09176238    -0.13413540     0.54036169
O     -0.04075923     0.87236511     1.53289074
C     -1.14280339    -1.04048180     0.60744209
O     -2.36412495    -0.31170910     0.29812278
C     -2.72685620    -1.17996989    -0.79778221
C     -1.45384203    -1.99961417    -0.55085832
O     -0.93314354    -2.95354856    -1.04088119
H      1.18265035     1.15283951    -0.80068687
H      0.55073953    -0.30935171    -1.58448021
H     -0.54562513     1.03041520    -1.17659742
H      0.95882115    -0.73465779     0.83873978
H     -0.86623288     1.33655987     1.34534394
H     -1.20074890    -1.50475375     1.60051034
H     -3.66833996    -1.71555216    -0.62377994
H     -2.77382142    -0.65863394    -1.76171399
      18
Molecule      13495 -1685.62534830   CN(C)C1CNC1=O
C      0.03045276     1.48893918    -0.07593701
N      0.04588755     0.03422171     0.04055821
C      0.84646368    -0.40469737     1.17803346
C     -1.27472847    -0.53825747    -0.00986959
C     -1.42602202    -2.08857232    -0.15982106
N     -2.25665849    -2.05985302     1.04481276
C     -2.12734172    -0.71509555     1.30102218
O     -2.51636271    -0.00969666     2.19426925
H      1.05897563     1.85452478    -0.15986098
H     -0.50693356     1.78066603    -0.98378548
H     -0.44394118     1.99180513     0.78327050
H      0.45236236    -0.05374032     2.14672313
H      0.90119589    -1.49668132     1.20745183
H      1.86692788    -0.02645049     1.06514245
H     -1.85560115    -0.00855992    -0.76999060
H     -1.94605181    -2.42070352    -1.06376347
H     -0.49172632    -2.64666928    -0.05109759
H     -2.75049992    -2.78908553     1.53700265
      18
Molecule      13496 -1670.77972928   CN(C)C1COC1=N
C     -0.00372780     1.50031271    -0.09680069
N      0.02920490     0.04883846     0.05739015
C      0.83858666    -0.35170151     1.20317062
C     -1.28170433    -0.54544090     0.00841786
C     -1.42209810    -2.08616984    -0.08302084
O     -2.29517106    -2.08512950     1.08779635
C     -2.13714294    -0.72511118     1.27228217
N     -2.54653027     0.02839102     2.18729145
H      1.02037861     1.87389265    -0.19652060
H     -0.54920821     1.76196776    -1.00897814
H     -0.47908334     2.01913999     0.75171963
H      0.44225320     0.01720526     2.16324241
H      0.91076481    -1.44155498     1.25940483
H      1.85265957     0.03857145     1.07537994
H     -1.85532426    -0.04451486    -0.77635036
H     -1.93985600    -2.47728362    -0.96156717
H     -0.51085953    -2.65759807     0.10536695
H     -3.08065304    -0.48832743     2.88922978
      17
Molecule      13497 -1621.66644567   CN(C)C1COC1=O
C      0.01205277     1.50205586    -0.11752048
N      0.03863546     0.05224096     0.04920138
C      0.83099236    -0.34718550     1.20750152
C     -1.26769466    -0.54371833    -0.01456179
C     -1.41934479    -2.08052367    -0.10681686
O     -2.29346418    -2.08059413     1.06401297
C     -2.13595267    -0.72790943     1.26402736
O     -2.55267764    -0.07337433     2.16453508
H      1.03827519     1.87250854    -0.20328230
H     -0.51800168     1.75793331    -1.04019866
H     -0.47412484     2.03072896     0.71931277
H      0.41870909     0.02036515     2.16219345
H      0.90435389    -1.43685332     1.26412264
H      1.84596177     0.04550081     1.09828500
H     -1.84805829    -0.03535317    -0.78978451
H     -1.94174176    -2.46556678    -0.98438645
H     -0.51292745    -2.65769762     0.08224901
      24
Molecule      13498 -2222.43083360   CC(C)C1CCC1C
C     -0.25206883     1.51636455    -0.88598683
C     -0.07040072     0.09827977    -0.32461368
C      0.64559124     0.14125929     1.03337396
C     -1.41583846    -0.62048352    -0.21952125
C     -2.28839175    -0.83118102    -1.48835407
C     -2.73628650    -2.19706681    -0.90560301
C     -1.50487066    -2.16522223     0.04820790
C     -0.33561308    -3.00635052    -0.46190176
H      0.71170810     2.02622637    -0.98991101
H     -0.73114046     1.50212007    -1.87001759
H     -0.87732716     2.12324729    -0.21972368
H      0.56403003    -0.45926192    -1.02792450
H      0.06238294     0.71875888     1.76095373
H      0.79228369    -0.86050471     1.44900316
H      1.62916864     0.61524554     0.94738943
H     -2.02105256    -0.10740974     0.54037547
H     -3.06209631    -0.09006109    -1.70330897
H     -1.67334625    -0.95332822    -2.38613964
H     -3.68177114    -2.11874979    -0.36156035
H     -2.80274233    -3.04352247    -1.59516426
H     -1.71346588    -2.43571773     1.08813409
H     -0.11149507    -2.79931872    -1.51416719
H      0.57966739    -2.83057586     0.11238228
H     -0.57594390    -4.07249192    -0.38429006
      22
Molecule      13499 -2037.08022419   CC(C)C1CCC1O
C      0.00540273     1.51154414    -0.09371247
C      0.05654360    -0.01521964     0.05524822
C      0.77462038    -0.42608575     1.34804897
C     -1.34888454    -0.61055053    -0.00936299
C     -2.18586232    -0.48425270    -1.31613696
C     -2.70381193    -1.92810503    -1.07821519
C     -1.52355756    -2.15578503    -0.09399378
O     -0.38100782    -2.72761440    -0.71179990
H      1.01316131     1.94033067    -0.09554289
H     -0.48583829     1.81037377    -1.02562680
H     -0.54752158     1.96989387     0.73562858
H      0.62366016    -0.42630904    -0.78851695
H      0.86302646    -1.51373294     1.41680108
H      1.78403835    -0.00271067     1.38736420
H      0.23245041    -0.06809142     2.23225218
H     -1.93957273    -0.24389463     0.84035532
H     -2.92814281     0.31521013    -1.36902429
H     -1.54171393    -0.42509558    -2.19786344
H     -3.67026174    -1.94560181    -0.56575736
H     -2.74864889    -2.60152247    -1.93896128
H     -1.75725248    -2.67808803     0.84373094
H     -0.59655407    -3.63516122    -0.94853820
      22
Molecule      13500 -2035.21150099   CC(C)C1COC1C
C     -0.69479367     1.48944283     0.65615344
C     -0.26805086     0.07667618     0.22754056
C      0.45375739     0.12235665    -1.12708411
C      0.60495775    -0.56346124     1.30717794
C      0.00626476    -0.79691131     2.71030750
O      0.44098014    -2.16905431     2.72311192
C      0.88303583    -2.09961787     1.34355451
C      0.08249607    -3.04629835     0.46511084
H      0.17894314     2.13907772     0.78688759
H     -1.33962495     1.94983615    -0.09946015
H     -1.24634945     1.47784054     1.60179571
H     -1.17923634    -0.52608004     0.11306676
H      1.35946280     0.73740892    -1.06286618
H      0.75223462    -0.87337454    -1.46756994
H     -0.18858156     0.55956196    -1.89854428
H      1.54661972    -0.00673503     1.37002898
H      0.43736766    -0.21820082     3.53558947
H     -1.08960234    -0.71641200     2.76080443
H      1.94959137    -2.35222897     1.27365748
H     -0.98504773    -2.80911126     0.47815600
H      0.43432064    -3.02716953    -0.57137365
H      0.20264581    -4.06676763     0.84264608
      22
Molecule      13501 -2035.86913091   CC(C)C1OCC1C
C      0.94451446     1.44513981     0.25728671
C      0.32487765     0.04763302     0.11123710
C     -1.20835401     0.11100716     0.15089591
C      0.80273273    -0.59725208    -1.18440145
O      2.24663385    -0.61978470    -1.30951163
C      2.22243147    -1.97410453    -1.79852526
C      0.73230821    -2.13628322    -1.42709988
C      0.47211288    -3.05070207    -0.23512934
H      2.03456177     1.39262826     0.20790130
H      0.60088939     2.11094723    -0.54365077
H      0.65992728     1.89870366     1.21224833
H      0.67577316    -0.56608170     0.95031520
H     -1.59405374     0.73364588    -0.66509065
H     -1.66566679    -0.87902110     0.05790418
H     -1.55331038     0.55011072     1.09223719
H      0.36683689    -0.04215156    -2.03248176
H      2.43925916    -2.02469703    -2.87446924
H      2.93132977    -2.61711568    -1.26223931
H      0.08501654    -2.41742652    -2.26187191
H      1.13266170    -2.81504496     0.60522194
H     -0.56173048    -2.98485771     0.11765949
H      0.65770093    -4.09332499    -0.51602855
      20
Molecule      13502 -1849.58917998   CC(C)C1OCC1O
C     -0.09444096     1.45127820    -0.17568025
C     -0.00301778    -0.06629669     0.03010990
C      0.85636851    -0.42661460     1.24996719
C     -1.40381923    -0.65353455     0.17229630
O     -2.27061478    -0.33987147    -0.95028134
C     -2.46906221    -1.73014911    -1.26491580
C     -1.60119325    -2.17313635    -0.06696169
O     -0.40451272    -2.85772311    -0.36112189
H      0.89752739     1.87827351    -0.35520625
H     -0.73435181     1.68955840    -1.02885148
H     -0.51331162     1.94393325     0.71043647
H      0.45273756    -0.51421623    -0.86033012
H      1.86214611    -0.00594848     1.14998154
H      0.42114865    -0.02056398     2.17159674
H      0.94992771    -1.50968026     1.35974764
H     -1.85846304    -0.29840619     1.10912604
H     -3.52866918    -2.01378859    -1.23370020
H     -2.04381684    -2.00357152    -2.23928732
H     -2.16013908    -2.67746512     0.73041972
H     -0.61045618    -3.78770129    -0.49551253
      22
Molecule      13503 -2037.15803536   CC(O)C1CCC1C
C     -0.02946853     1.58757125    -0.00031221
C      0.02424653     0.06116812     0.08485349
O      0.72594752    -0.36768837     1.25436845
C     -1.36011848    -0.57201745     0.01375335
C     -2.17266513    -0.48522736    -1.30861397
C     -2.66673984    -1.93525740    -1.05932775
C     -1.51294410    -2.13066083    -0.02897872
C     -0.31380708    -2.90284681    -0.57365844
H      0.97819912     2.00723595     0.06344059
H     -0.48603025     1.91784264    -0.93904216
H     -0.62523712     2.00130852     0.82334116
H      0.63517319    -0.31509132    -0.74431687
H      0.21807801    -0.07596575     2.01981883
H     -1.96301902    -0.17332782     0.84224707
H     -2.92578422     0.30216229    -1.38971438
H     -1.51521496    -0.41986376    -2.18183133
H     -3.65361064    -1.95738321    -0.58858976
H     -2.67860325    -2.61388228    -1.91683118
H     -1.81806929    -2.57402111     0.92351790
H     -0.00691179    -2.53865886    -1.56099565
H      0.54407444    -2.81641863     0.09896586
H     -0.56341842    -3.96383506    -0.68342793
      20
Molecule      13504 -1850.18343145   CC(O)C1CCC1O
C      0.05196637     1.48759846    -0.13157402
C      0.04849212    -0.02392650     0.10302070
O      0.66043146    -0.35656156     1.34915793
C     -1.35175523    -0.61894383     0.01396318
C     -2.18153125    -0.50047223    -1.29751688
C     -2.70668810    -1.93871976    -1.03965742
C     -1.50687520    -2.16330272    -0.07619785
O     -0.37405333    -2.70316476    -0.73357228
H      1.06907733     1.87950802    -0.04452444
H     -0.33391429     1.74003077    -1.12439146
H     -0.57593280     1.99994975     0.60930200
H      0.67775635    -0.51242062    -0.64701917
H      0.17104446     0.10019231     2.04261248
H     -1.94983902    -0.25283243     0.85956808
H     -2.91487603     0.30604689    -1.36316381
H     -1.53326509    -0.46162514    -2.17695031
H     -3.66289586    -1.94083288    -0.50786161
H     -2.77357051    -2.61892807    -1.89323470
H     -1.70774354    -2.69735246     0.86128351
H     -0.57056229    -3.61767190    -0.95903313
      20
Molecule      13505 -1849.91987747   CC(O)C1COC1C
C     -0.02649492     1.57999307    -0.06246084
C      0.02482737     0.05252313     0.00323972
O      0.81816021    -0.39120913     1.10390261
C     -1.36999220    -0.56420227     0.05324330
C     -2.23920161    -0.48128674    -1.22014767
O     -2.32808688    -1.91265145    -1.31847524
C     -1.52982077    -2.10310519    -0.12044140
C     -0.31726952    -2.97893019    -0.36921201
H      0.98631948     1.99107806    -0.08095707
H     -0.55700162     1.92577224    -0.95562624
H     -0.54700254     1.98833018     0.81321913
H      0.55504730    -0.32014132    -0.88084878
H      0.42225124    -0.03818738     1.90878804
H     -1.88328600    -0.19082550     0.94707334
H     -3.22274718    -0.01065493    -1.09749933
H     -1.74846862    -0.03957087    -2.09899897
H     -2.14516879    -2.54877038     0.67370660
H      0.28719715    -2.59815560    -1.19701398
H      0.31025305    -3.02499605     0.52473464
H     -0.64323896    -3.99090942    -0.62924488
      20
Molecule      13506 -1850.12821062   CC(O)C1OCC1C
C     -0.16054607     1.53248977     0.13803384
C     -0.05857256     0.01724987    -0.01196296
O      0.44749802    -0.37201334    -1.28793109
C      0.80420787    -0.59485280     1.08919903
O      0.28991366    -0.32166446     2.41233216
C      0.29355085    -1.72377987     2.75728924
C      0.77139261    -2.12817286     1.34370890
C     -0.16581855    -2.99845810     0.51601659
H      0.83047401     1.99777589     0.05493988
H     -0.80312933     1.95184455    -0.64080682
H     -0.56933749     1.78958878     1.11884206
H     -1.06322962    -0.41525255     0.03748339
H      1.28609948     0.08457994    -1.42006825
H      1.82878757    -0.19928776     0.98205722
H      0.98877863    -1.93928587     3.57830931
H     -0.70733996    -2.07605611     3.03849982
H      1.77368300    -2.56392715     1.34125612
H     -1.20324073    -2.65500807     0.58254809
H      0.12224012    -2.98993301    -0.53838149
H     -0.14019677    -4.03301315     0.87462485
      18
Molecule      13507 -1665.41577834   CC(O)C1OCC1O
C      0.09019684     1.53692820     0.00170484
C      0.08996674     0.01637691     0.00708005
O     -1.23499124    -0.43316916     0.25466593
C      0.56541634    -0.54363373    -1.33616749
O      1.97520565    -0.30569568    -1.58142397
C      2.28580484    -1.71019597    -1.47892911
C      0.78671075    -2.07195037    -1.39541367
O      0.33210522    -2.75519881    -0.24214261
H      1.08799052     1.91140663    -0.24251012
H     -0.62081415     1.91269601    -0.74149569
H     -0.20464245     1.92087799     0.98189822
H      0.77562344    -0.34269608     0.78962794
H     -1.17501733    -1.39264770     0.34457354
H     -0.05674434    -0.13439164    -2.14181821
H      2.83891174    -2.07470861    -2.35235278
H      2.84075642    -1.95181231    -0.56310890
H      0.39327945    -2.53564764    -2.30627656
H      0.37544987    -3.70275943    -0.39875001
      18
Molecule      13508 -1740.64412352   CC(=O)C1CCC1O
C     -0.02740383     1.45562446    -0.14616616
C      0.03755668    -0.03044939     0.14001032
O      1.10193465    -0.58730150     0.34449060
C     -1.27431763    -0.78065146     0.13021863
C     -1.51085518    -1.47894344    -1.25965168
C     -0.97363735    -2.80459997    -0.66324396
C     -1.20775213    -2.21808558     0.75703890
O     -0.30888086    -2.48378336     1.78678711
H      0.97764886     1.86062144    -0.26969293
H     -0.62900116     1.65389516    -1.03974200
H     -0.52452734     1.96399330     0.68862641
H     -2.08171227    -0.12528902     0.46852477
H     -2.57623825    -1.51751456    -1.49707443
H     -0.97779904    -1.06436842    -2.11826952
H     -1.49032211    -3.73068171    -0.92412427
H      0.09567643    -2.92399617    -0.85424402
H     -2.20089376    -2.49312740     1.12678908
H      0.54078013    -2.12001473     1.49639170
      17
Molecule      13509 -1610.78292144   CC(=O)C1NCC1O
C      0.23634119     1.58899417    -0.26261673
C     -0.00565506     0.13457425     0.09319659
O     -0.08054684    -0.25791382     1.23304666
C     -0.19400584    -0.80054735    -1.09333022
N     -0.64555283    -2.16719585    -0.79674068
C     -1.53318399    -2.16809825    -1.97927166
C     -1.49875875    -0.61847401    -1.94859872
O     -2.56336126    -0.00102642    -1.26860750
H      1.00813231     1.69355361    -1.03240678
H     -0.69346246     2.00110174    -0.67220567
H      0.51822245     2.14883585     0.62995808
H      0.69567774    -0.73151011    -1.74269126
H      0.06437597    -2.88726447    -0.74109605
H     -1.08619259    -2.56944003    -2.90082097
H     -2.51195863    -2.63497412    -1.82273512
H     -1.39656520    -0.09948698    -2.90172971
H     -2.68248319    -0.46568405    -0.43039576
      16
Molecule      13510 -1548.59171298   CC(=O)C1OCC1O
C      0.23657829     0.79631858    -1.08628627
C     -0.13471017     0.33332140     0.30085198
O      0.63806038     0.39425938     1.23800077
C     -1.51909269    -0.30862487     0.42843764
O     -1.42044450    -1.62629063    -0.17448468
C     -1.40689638    -2.26559276     1.13169791
C     -1.87115219    -0.94632756     1.80250222
O     -1.28603781    -0.48700736     2.97339564
H      1.29047716     1.07329471    -1.12553963
H      0.02094007     0.00024066    -1.80596405
H     -0.38150892     1.65863943    -1.36371475
H     -2.28345339     0.30658027    -0.06195432
H     -2.08117108    -3.12638755     1.16432763
H     -0.39535847    -2.57073606     1.42760648
H     -2.95401272    -0.95071768     1.95512584
H     -0.38330322    -0.21588836     2.74177820
      20
Molecule      13511 -1923.00339529   CC1CCC1C(C)=O
C     -0.73322796     1.27831063     0.20685598
C     -0.23607332    -0.16285454     0.14593295
C      0.79226123    -0.43212632    -0.99165959
C      1.93992310    -0.39483541     0.04984303
C      0.89985788    -0.54786337     1.18468037
C      1.03804170     0.33782305     2.40484801
C      0.24326525    -0.07473110     3.63136983
O      1.72372046     1.33726665     2.39651183
H      0.09653023     1.99105507     0.23135227
H     -1.34541843     1.49991662    -0.67403621
H     -1.35013448     1.45946835     1.09393327
H     -1.08958535    -0.84665796     0.16539853
H      0.66422768    -1.42126425    -1.43969167
H      0.82520980     0.30882963    -1.79527627
H      2.70676675    -1.16931591    -0.01942852
H      2.42742683     0.58001225     0.11418556
H      0.76878617    -1.58887910     1.49609150
H      0.65558566    -1.00477032     4.04095311
H      0.28845685     0.70638199     4.39127701
H     -0.79950639    -0.28307763     3.36655344
      19
Molecule      13512 -1818.12899275   CC1CCC1C(N)=O
C     -0.73567347     1.30075043     0.20776210
C     -0.24988623    -0.14214544     0.11907653
C      0.79694971    -0.40675631    -1.00338583
C      1.91926253    -0.43827018     0.06603082
C      0.84814434    -0.56613831     1.17572636
C      1.01927429     0.32755705     2.39025153
N      0.34623681    -0.08046600     3.50752781
O      1.68048271     1.35058561     2.37381832
H      0.10059169     2.00278231     0.26841696
H     -1.33422491     1.55147831    -0.67473314
H     -1.36096140     1.45804874     1.09350670
H     -1.11171006    -0.81639038     0.10297086
H      0.64969113    -1.37410835    -1.49152511
H      0.87461961     0.36053040    -1.77856631
H      2.65453451    -1.24312043    -0.00014027
H      2.44319273     0.51449108     0.16380127
H      0.69346970    -1.60440203     1.48575182
H     -0.23609025    -0.89880111     3.51458550
H      0.35658048     0.51635331     4.31841546
      19
Molecule      13513 -1816.73529422   CC1CCN1C(C)=O
C     -0.38268250     1.40099974     0.18360389
C      0.07675085    -0.03162874    -0.03440347
C      0.97264128    -0.33874739    -1.27404547
C      2.03845472    -0.91561376    -0.30077384
N      1.19341559    -0.47833578     0.81471256
C      1.15456264    -0.80184057     2.13598836
C      2.40225215    -1.48804499     2.67007364
O      0.18299444    -0.54459667     2.82865384
H      0.45765466     2.09771384     0.09686720
H     -1.13781853     1.67414767    -0.56151844
H     -0.81944333     1.50425790     1.17957175
H     -0.78053928    -0.71108457     0.05434350
H      0.56094108    -1.04833049    -1.99196124
H      1.30070903     0.55767663    -1.80342614
H      2.16790201    -2.00341247    -0.36007908
H      3.02756185    -0.44550803    -0.33486608
H      3.31223993    -0.95302130     2.38097726
H      2.33377765    -1.53748262     3.75649878
H      2.47984262    -2.50682264     2.27345342
      18
Molecule      13514 -1706.46682029   CC1CCN1C(N)=O
C     -0.35683020     1.45811432     0.13507895
C      0.10165050     0.01666945     0.00337656
C      0.92190255    -0.39694325    -1.25502225
C      1.99118148    -0.98241612    -0.29534550
N      1.26916286    -0.35826625     0.82600300
C      1.16809009    -0.78574172     2.12866746
N      2.26726480    -1.50430999     2.58040386
O      0.18519068    -0.57066635     2.81658612
H      0.47284455     2.14958472    -0.04484717
H     -1.15202158     1.67293880    -0.58722133
H     -0.74538532     1.63399502     1.14141517
H     -0.74130091    -0.65862397     0.19645580
H      0.44394763    -1.10866634    -1.92825895
H      1.28008545     0.45862357    -1.83109870
H      2.00368195    -2.07811809    -0.24541054
H      3.01776109    -0.62436196    -0.43422319
H      3.16322851    -1.30699132     2.16070668
H      2.28833739    -1.59635200     3.58469509
      18
Molecule      13516 -1731.82510544   CC1COC1C(C)=O
C     -0.31051234     1.52829922    -0.05390106
C      0.01459597     0.04237721    -0.07579155
C      1.37020905    -0.39975925    -0.67083842
O      1.68427742    -1.18070706     0.49942362
C      0.54779364    -0.68204809     1.20976990
C      0.92063769     0.24908831     2.36295625
C     -0.14028984     0.42370293     3.43427214
O      1.98471729     0.81914722     2.39576625
H      0.50319552     2.11081055     0.38792601
H     -0.46820866     1.89318090    -1.07454921
H     -1.22648420     1.73501831     0.51011991
H     -0.81798627    -0.52016703    -0.50572234
H      1.33525200    -1.01328714    -1.57808853
H      2.08711879     0.41905739    -0.81185150
H     -0.09155224    -1.49469571     1.58049403
H     -0.20160411    -0.48977668     4.03821306
H      0.11536304     1.26433432     4.08024482
H     -1.13032354     0.57589403     2.99010957
      17
Molecule      13517 -1632.14459878   CC1COC1C(N)=O
C      0.69070764     1.69550323    -0.29434819
C      0.22659043     0.24789173    -0.23494694
C      1.29793845    -0.85684973    -0.38135414
O      0.99147270    -1.40220972     0.92489147
C     -0.02082029    -0.39649075     1.16137046
C      0.24169632     0.48381329     2.37870941
N      1.40006163     0.19867680     3.02471151
O     -0.53719041     1.36546194     2.69104892
H      1.57611813     1.85514958     0.32974693
H      0.94757787     1.97354987    -1.32184669
H     -0.09217921     2.36972820     0.06234606
H     -0.62519861     0.09741745    -0.90185539
H      1.12995415    -1.59485882    -1.17339284
H      2.33339662    -0.49810723    -0.43798033
H     -1.01424689    -0.84151997     1.28701375
H      1.93379343    -0.60369339     2.73191033
H      1.61727449     0.67924231     3.88160649
      18
Molecule      13519 -1735.07999706   CC1OCC1C(C)=O
C     -0.84620745     1.23755284     0.25707291
C     -0.16461189    -0.10773147     0.10210059
O      0.85323051    -0.08753230    -0.91737165
C      1.87101258    -0.52859618     0.00456890
C      0.87939098    -0.58448527     1.17934560
C      1.13280993     0.36931788     2.33228657
C      0.37639961     0.08584312     3.61620649
O      1.88183656     1.31469746     2.22431001
H     -0.12573111     2.01792833     0.51400696
H     -1.32497391     1.50776899    -0.68923094
H     -1.62249600     1.19845869     1.02957488
H     -0.91027830    -0.88656287    -0.10959693
H      2.30248135    -1.49221388    -0.28991516
H      2.66237770     0.21703560     0.12888705
H      0.65949117    -1.58565874     1.55566212
H      0.73239246    -0.85448641     4.05414752
H      0.52637308     0.89800309     4.32824510
H     -0.69282930    -0.04618593     3.41576246
      17
Molecule      13520 -1630.45973586   CC1OCC1C(N)=O
C     -0.83407740     1.26012651     0.21831131
C     -0.18229607    -0.10185183     0.08547475
O      0.84659099    -0.12602733    -0.92556777
C      1.85143616    -0.53228859     0.02516476
C      0.83603222    -0.57449821     1.18108971
C      1.09972230     0.39175044     2.32231712
N      0.47523663     0.07934790     3.49476162
O      1.78602602     1.38950851     2.19732936
H     -0.09424444     2.02335474     0.46953742
H     -1.30948905     1.52829661    -0.73017546
H     -1.60628290     1.24497152     0.99570872
H     -0.94324838    -0.86707293    -0.12221636
H      2.30461806    -1.49437266    -0.24019968
H      2.62643829     0.22935305     0.15453013
H      0.61634348    -1.57694444     1.55522341
H     -0.06662234    -0.75790660     3.61316002
H      0.59163904     0.69927939     4.27967252
      19
Molecule      13521 -1795.31776853   CN1CCC1C(C)=O
C     -0.30877769     0.26360339    -0.91486375
N     -0.15332484    -0.58164525     0.24935838
C     -1.22252719    -0.53770462     1.27223258
C     -0.14840900    -0.56945665     2.38447417
C      0.86228626    -0.22218493     1.26640860
C      2.17223730    -1.00276914     1.24127097
C      2.74304619    -1.34897637    -0.11816608
O      2.71341991    -1.31594691     2.27715069
H      0.57326648     0.19128754    -1.55941408
H     -1.17352645    -0.07018634    -1.49794145
H     -0.46045798     1.32987847    -0.65853591
H     -1.78190021     0.41112896     1.26270655
H     -1.93640793    -1.36617835     1.21807536
H     -0.25357293     0.15260205     3.19281909
H      0.03037648    -1.55871703     2.80682316
H      1.11535375     0.85471842     1.25598025
H      2.95068762    -0.43484671    -0.68699142
H      3.66298046    -1.92258828     0.00012757
H      2.00423608    -1.92057736    -0.68841727
      18
Molecule      13522 -1693.75096841   CN1CCC1C(N)=O
C     -0.24820624     0.76954515    -0.77593946
N     -0.08753351    -0.35022899     0.13023267
C     -1.19971181    -0.68277661     1.04733905
C     -0.16294678    -0.99984349     2.14960023
C      0.84539958    -0.20578403     1.26981426
C      2.24170149    -0.79577447     1.10441610
N      2.35900458    -1.61116608     0.02465830
O      3.13395175    -0.56251351     1.89821418
H      0.69420226     0.95754868    -1.30061710
H     -1.01178843     0.53472408    -1.52486665
H     -0.54720662     1.69992829    -0.25984599
H     -1.81574735     0.19450554     1.30058045
H     -1.85736584    -1.48654075     0.70093287
H     -0.35317733    -0.60923860     3.14796960
H      0.08603771    -2.06065573     2.21156660
H      0.95698355     0.82990491     1.62137423
H      1.54719066    -1.76881375    -0.55144772
H      3.22392318    -2.09703159    -0.14011796
      17
Molecule      13524 -1636.47755166   NC(=O)C1CCC1O
N      0.04047778     1.27519342     0.27241704
C      0.05207732    -0.04515255    -0.05012398
O      1.09900422    -0.63175861    -0.30572575
C     -1.30042527    -0.72325333    -0.09896089
C     -1.77368204    -0.98725042    -1.57039600
C     -1.22327540    -2.43297107    -1.47567207
C     -1.19783978    -2.28462880     0.07134113
O     -0.14995983    -2.82709620     0.80844069
H      0.91662029     1.77118277     0.30057879
H     -0.80657726     1.76720013     0.49348952
H     -2.01621668    -0.20852168     0.54836231
H     -2.86338406    -0.94975277    -1.64028467
H     -1.35139646    -0.34130316    -2.34263382
H     -1.82422878    -3.24081056    -1.89907237
H     -0.20500579    -2.49561678    -1.86538383
H     -2.12635612    -2.65879105     0.51422952
H      0.65138606    -2.38591281     0.48347495
      16
Molecule      13525 -1506.46700233   NC(=O)C1NCC1O
N     -0.09860298     1.32157407     0.25904891
C     -0.01411509     0.07819819    -0.28989589
O      0.81961198    -0.25003792    -1.11163460
C     -1.09045910    -0.91344808     0.15008365
N     -0.56246112    -2.13717647     0.79983633
C     -1.79555101    -2.24829752     1.61284573
C     -2.01494481    -0.73143305     1.39442319
O     -1.49652120     0.08923459     2.42756754
H      0.64184629     1.97115920     0.04307276
H     -0.64289829     1.45319091     1.10016273
H     -1.70856221    -1.12088592    -0.73785015
H     -0.33970546    -2.90868690     0.18156494
H     -2.60001923    -2.84453101     1.15808681
H     -1.64357827    -2.57909526     2.64607770
H     -3.03116237    -0.38335798     1.21021145
H     -0.63918153    -0.27824269     2.67800603
      15
Molecule      13526 -1439.33101926   NC(=O)C1OCC1O
N     -0.06366318     1.34117831    -0.02375617
C      0.08590446    -0.02200561    -0.04871861
O      1.12941605    -0.58828428    -0.28291221
C     -1.23481817    -0.79820604     0.10639663
O     -1.02457677    -2.15601209     0.52239644
C     -1.58138998    -1.89769486     1.82755381
C     -2.12651463    -0.53655596     1.34734090
O     -1.81961367     0.62512021     2.08613739
H      0.80157323     1.86195825    -0.04605286
H     -0.79375168     1.71136417     0.56895259
H     -1.75551263    -0.74794354    -0.85859091
H     -2.30608305    -2.66188852     2.12749439
H     -0.80464794    -1.79316736     2.59669151
H     -3.19206306    -0.57277870     1.09513561
H     -2.52332017     0.78649622     2.72154723
      20
Molecule      13531 -1938.11068576   CC(C#C)C1CC1C
C     -0.21423355     1.43982828     0.08659807
C      0.08094359    -0.06025794    -0.12313141
C      0.82691628    -0.27692921    -1.36485203
C      1.45737249    -0.43769329    -2.37617388
C      0.83019770    -0.64292266     1.07181723
C      0.08302765    -1.09015853     2.30619094
C      0.79008252    -2.10717577     1.43984736
C      0.01553134    -3.13823793     0.64708776
H      0.71771276     2.00406504     0.18790449
H     -0.76886385     1.85168648    -0.76061798
H     -0.80386597     1.58194237     0.99691660
H     -0.88233770    -0.57800339    -0.21478096
H      2.00654344    -0.58857251    -3.27222663
H      1.78270737    -0.14789712     1.24462432
H      0.48735430    -0.84670534     3.28271287
H     -1.00286042    -1.07560373     2.26324987
H      1.72448267    -2.48851230     1.84427544
H     -0.95361742    -2.75719784     0.31187772
H      0.57090643    -3.45692488    -0.24126340
H     -0.18038129    -4.02595169     1.25845834
      18
Molecule      13532 -1751.69895783   CC(C#C)C1CC1O
C      0.00059311     1.47559776    -0.16734066
C      0.00186394    -0.05369304     0.01857219
C      0.74811651    -0.45122878     1.21709719
C      1.34055947    -0.79862409     2.20533629
C     -1.41452223    -0.62055164     0.07009661
C     -2.06317419    -1.15669584    -1.19020791
C     -1.61557125    -2.10305446    -0.11467111
O     -0.50674537    -2.90356759    -0.40561522
H      1.02079026     1.86223817    -0.23640801
H     -0.53726084     1.73902495    -1.08266371
H     -0.49243369     1.96839907     0.67597881
H      0.50854359    -0.50549928    -0.84241093
H      1.87394044    -1.09033654     3.07611002
H     -2.06098773    -0.12968104     0.79282887
H     -3.12549693    -1.00194837    -1.34140584
H     -1.46755479    -1.14893309    -2.09719736
H     -2.38463753    -2.58804315     0.48610101
H      0.07027005    -2.88954885     0.36796049
      19
Molecule      13533 -1807.49584480   CC(C#C)C1CN1C
C      0.27072243    -2.06311293    -1.94610761
C      0.14225102    -1.64615059    -0.46560025
C      0.94260854    -0.45242987    -0.18630189
C      1.59010856     0.53873192     0.02337903
C     -1.32706008    -1.41258984    -0.11214715
C     -2.18016853    -2.54127543     0.36090213
N     -1.85121388    -1.43224451     1.24800680
C     -0.96685193    -1.69025462     2.37500340
H      1.31743362    -2.22947189    -2.21264722
H     -0.29054804    -2.98403663    -2.12844169
H     -0.12505478    -1.28155491    -2.60142835
H      0.52818813    -2.46856766     0.14837275
H      2.16472442     1.40999618     0.21882461
H     -1.78494827    -0.64189121    -0.73190466
H     -3.22070031    -2.62840776     0.05838029
H     -1.67885600    -3.49490202     0.53338844
H     -0.24192901    -2.50405591     2.21447313
H     -0.41079110    -0.77917447     2.61333054
H     -1.57906008    -1.95779875     3.24199539
      18
Molecule      13534 -1753.59466394   CC(C#C)C1OC1C
C      0.19643358     1.38301042     0.13200975
C     -0.24569935    -0.08761142    -0.02001665
C     -1.70176555    -0.21859325    -0.03409450
C     -2.89922887    -0.31764172    -0.07239579
C      0.34230893    -0.68300065    -1.29368864
O      1.74490701    -0.95187005    -1.28253322
C      0.84085989    -2.05992208    -1.42710652
C      0.82880452    -3.10250261    -0.33917017
H      1.28818021     1.43750923     0.14342242
H     -0.17576464     1.98636034    -0.70131225
H     -0.19101750     1.80936603     1.06047238
H      0.15005626    -0.64838469     0.83387236
H     -3.95684451    -0.41009791    -0.09310508
H     -0.01053015    -0.18727093    -2.20097650
H      0.83253864    -2.47365921    -2.43789846
H      0.84910846    -2.65848909     0.65786808
H     -0.06619313    -3.72774163    -0.42487329
H      1.70394677    -3.75356164    -0.43475889
      19
Molecule      13535 -1809.21710327   CC(C#C)N1CC1C
C      2.42101616     0.83128923     0.79360797
C      1.39842603    -0.30379964     0.62246787
C      0.05810976     0.12637971     1.02874672
C     -1.03369146     0.48845434     1.37675833
N      1.38568154    -0.71272090    -0.78789263
C      2.33709545    -1.74677834    -1.19059808
C      0.87334514    -2.03247520    -1.16775659
C      0.27579737    -3.01601574    -0.18416447
H      3.41769223     0.47835262     0.51278135
H      2.15434613     1.67295282     0.15058884
H      2.44789440     1.17026999     1.83227313
H      1.70136412    -1.13143112     1.28691966
H     -2.00029527     0.80575478     1.68105968
H      2.86939637    -1.57058497    -2.12169861
H      2.93642828    -2.21752998    -0.41033763
H      0.34490158    -1.99945059    -2.11967000
H      0.87710572    -3.12342508     0.72209138
H     -0.73226807    -2.71042250     0.11245469
H      0.20564193    -4.00446277    -0.65032370
      19
Molecule      13536 -1856.87393741   CC(C#N)C1CC1C
C      0.00018037     1.47897933    -0.20074693
C      0.05558198    -0.02656992     0.12803687
C      0.75281062    -0.24845047     1.40324667
N      1.29143878    -0.41778779     2.41195850
C     -1.33540823    -0.64946215     0.16765544
C     -1.99233664    -1.12169024    -1.10815369
C     -1.58606859    -2.12317545    -0.05314024
C     -0.47752504    -3.12363465    -0.30317216
H      1.00275385     1.91202678    -0.24049309
H     -0.48480575     1.62169708    -1.16985822
H     -0.57558425     2.01869910     0.55631071
H      0.64948161    -0.52583836    -0.64601399
H     -1.98637682    -0.16747104     0.89237881
H     -3.04325222    -0.90505364    -1.26422402
H     -1.39608429    -1.09168568    -2.01615030
H     -2.40174862    -2.52362222     0.54317232
H      0.29551448    -2.72735526    -0.96854993
H      0.00811705    -3.42326220     0.63132342
H     -0.87772708    -4.02572575    -0.77791786
      17
Molecule      13537 -1668.99132729   CC(C#N)C1CC1O
C     -0.28655289     1.33595403     0.07058494
C      0.11811578    -0.13943089    -0.11802165
C      0.91988149    -0.29493477    -1.33968279
N      1.56074278    -0.39347706    -2.29642222
C      0.88241084    -0.68751188     1.08143786
C      0.12505498    -1.07352703     2.33714764
C      0.75475571    -2.13245121     1.46465485
O     -0.06722345    -2.91592502     0.65067354
H      0.59622463     1.96824227     0.20113032
H     -0.84409773     1.70292010    -0.79470114
H     -0.91426047     1.43258429     0.96022351
H     -0.78150542    -0.74916049    -0.25185499
H      1.86151336    -0.23970708     1.22297195
H      0.56165728    -0.84686633     3.30344739
H     -0.95788358    -1.00554433     2.29924428
H      1.65026654    -2.63335549     1.83016839
H     -0.51376440    -3.56210800     1.20727054
      18
Molecule      13538 -1725.55628585   CC(C#N)C1CN1C
C     -1.78844249    -2.09805241     0.76601931
C     -0.44615393    -1.66896682     0.13903068
C     -0.63039539    -0.48207105    -0.70767063
N     -0.77971007     0.45403156    -1.36906065
C      0.59666308    -1.39719488     1.22364859
C      1.47614000    -2.50420340     1.70062045
N      2.03201572    -1.36700493     0.98108111
C      2.56467508    -1.58251016    -0.35695359
H     -2.16874947    -1.32022620     1.43391497
H     -2.53974863    -2.28281873    -0.00529619
H     -1.64566965    -3.01317410     1.34632166
H     -0.09351998    -2.47519485    -0.51274733
H      0.26582555    -0.64608905     1.94015358
H      1.74571233    -2.59449926     2.74958554
H      1.39874719    -3.45401832     1.16929083
H      2.08702013    -2.40298846    -0.91601215
H      2.46335669    -0.66248664    -0.93956632
H      3.62958137    -1.81795704    -0.27019405
      18
Molecule      13539 -1734.47005785   CC(C#N)C1NC1C
C     -0.22147210     1.45535253     0.14536767
C      0.14468174    -0.01177963    -0.15225594
C      0.92952124    -0.12133189    -1.38791330
N      1.55910995    -0.20246800    -2.35385658
C      0.90755897    -0.63686673     1.01067363
N      0.08718826    -1.05476594     2.15399083
C      0.83252653    -2.07324817     1.38988023
C      0.03304512    -3.12096415     0.65313697
H      0.67838232     2.05943205     0.29341914
H     -0.79506185     1.89256340    -0.67528711
H     -0.82284965     1.48989669     1.05698031
H     -0.78169457    -0.57591068    -0.29894617
H      1.85079077    -0.13310459     1.21929664
H      0.55004050    -0.83789915     3.03181219
H      1.73856157    -2.45944374     1.85581903
H     -0.90586921    -2.71575323     0.26975900
H      0.60671014    -3.52839986    -0.18565813
H     -0.21749153    -3.94769968     1.32586236
      17
Molecule      13540 -1671.39970863   CC(C#N)C1OC1C
C     -0.04112504     1.43611160    -0.25338760
C      0.08204062    -0.01728687     0.24761492
C      0.76662633    -0.07961925     1.54353100
N      1.29176634    -0.12800321     2.57191876
C     -1.29171368    -0.66940007     0.36012833
O     -1.91272039    -1.01673488    -0.87403792
C     -1.57902895    -2.07604377     0.03993895
C     -0.56569496    -3.09759157    -0.40626680
H      0.94377589     1.89443596    -0.36736266
H     -0.54819238     1.43533072    -1.22105418
H     -0.62315909     2.04081276     0.44753054
H      0.68101961    -0.58432804    -0.47138137
H     -1.94994309    -0.16624232     1.07157816
H     -2.45413358    -2.50254129     0.53385106
H      0.28906359    -2.64232141    -0.91031950
H     -0.20152335    -3.66867324     0.45400124
H     -1.02947777    -3.80132511    -1.10480502
      18
Molecule      13541 -1727.20036065   CC(C#N)N1CC1C
C     -0.54648780     0.81809621    -2.50650615
C     -0.16425714    -0.30761106    -1.53371588
C      0.84825434     0.15892337    -0.57054651
N      1.65623084     0.51773696     0.17314753
N     -1.35391202    -0.74222766    -0.80248607
C     -2.14808004    -1.81187645    -1.40843207
C     -1.38189083    -2.06060529    -0.15419371
C     -0.19900171    -3.00396903    -0.12118922
H      0.33271164     1.18117454    -3.04423799
H     -1.27023359     0.43697688    -3.23179518
H     -1.00162332     1.64663449    -1.96017830
H      0.30464096    -1.12105413    -2.11181940
H     -3.22461492    -1.66609258    -1.39925181
H     -1.76220806    -2.27781509    -2.31552811
H     -1.93727239    -2.02897639     0.78148987
H      0.28208369    -3.11493495    -1.09638381
H      0.55527207    -2.66620033     0.59650247
H     -0.53510670    -3.99815929     0.19053694
      18
Molecule      13542 -1732.06167651   CC1CC1C(N)C#N
C     -0.14188672     1.51792884    -0.21283607
C     -0.03975235     0.02625614     0.02764564
C      1.24420463    -0.73555429    -0.19992757
C      0.68344980    -0.60073891     1.19777159
C      1.39524460     0.15453349     2.31788051
N      2.03301795    -0.82383087     3.21127898
C      2.36458480     1.16137422     1.83322353
N      3.17309061     1.92053232     1.50381225
H      0.78982307     2.04118938     0.01125008
H     -0.38478129     1.71485438    -1.26253497
H     -0.93536660     1.96444984     0.39728810
H     -0.94370997    -0.51244582    -0.24679208
H      1.21149912    -1.70668099    -0.68131487
H      2.12495868    -0.14727035    -0.43893533
H      0.21453934    -1.48548587     1.61738227
H      0.64735927     0.69277019     2.91452469
H      2.74315292    -1.33534705     2.69348656
H      2.51477155    -0.34384998     3.96635206
      18
Molecule      13543 -1749.70159519   CC1CC1C(O)C#C
C      0.07095285     1.56807200    -0.21770273
C      0.04520047     0.06678463    -0.02511019
C      1.30512792    -0.76136606    -0.09814842
C      0.57714956    -0.60868334     1.21707863
C      1.18959041     0.19067417     2.35511142
O      0.20479501     0.89676729     3.11115524
C      2.00721991    -0.67120331     3.21794642
C      2.63301173    -1.40049472     3.94052836
H      1.01433483     2.01002154     0.11567995
H     -0.04755607     1.82088900    -1.27680516
H     -0.73495573     2.05312368     0.34190071
H     -0.84324031    -0.40688554    -0.43566183
H      1.28532156    -1.72547824    -0.59372587
H      2.24495738    -0.22801818    -0.20951752
H      0.02589127    -1.47976053     1.56331197
H      1.82922648     0.97748435     1.94105060
H     -0.30480022     0.24265730     3.60230131
H      3.20243100    -2.03201818     4.57687087
      17
Molecule      13544 -1667.03914533   CC1CC1C(O)C#N
C      0.08446868     1.57119773    -0.22080549
C      0.04421151     0.07052984    -0.02598791
C      1.29578203    -0.76800307    -0.09175401
C      0.56308267    -0.60885974     1.22110591
C      1.17510033     0.19060223     2.35444748
O      0.21668863     0.86297677     3.15462930
C      2.03292112    -0.68286572     3.18896460
N      2.67236434    -1.38115504     3.85151483
H      1.03134261     2.00623756     0.11217077
H     -0.02761596     1.81990653    -1.28116956
H     -0.72009334     2.06578068     0.33220912
H     -0.84756185    -0.39673750    -0.43580632
H      1.26956051    -1.73531527    -0.57986464
H      2.24125065    -0.24459145    -0.20032883
H      0.00518359    -1.47559457     1.56775115
H      1.81251342     0.98282573     1.95061028
H     -0.38182200     0.20327952     3.52376715
      17
Molecule      13545 -1608.41281817   CC1NC1C(N)C#N
C     -0.80164906     1.11893838     0.28004817
C     -0.14832594    -0.24120872     0.20286097
N      1.20128622    -0.31045507    -0.37770745
C      1.01350138    -0.68341452     1.02676327
C      1.68455731     0.20306017     2.07445549
N      1.05331696     0.19202738     3.39866588
C      3.09548294    -0.19535738     2.21441441
N      4.19064725    -0.54969261     2.31166229
H     -0.07912628     1.90265619     0.51855488
H     -1.25305917     1.37469023    -0.68405485
H     -1.59731956     1.13169828     1.03330021
H     -0.83584829    -1.04383669    -0.06394600
H      1.32206030    -1.13069596    -0.96406482
H      1.04876811    -1.74228936     1.28297388
H      1.68142914     1.23389412     1.70555837
H      0.07880858     0.46069655     3.29726480
H      1.05903188    -0.75133812     3.77697945
      17
Molecule      13546 -1626.37653174   CC1NC1C(O)C#C
C      0.04987460     1.54653843    -0.24470389
C      0.01450141     0.06013104     0.01757489
N      1.29307678    -0.67287531    -0.01240746
C      0.53847939    -0.59380151     1.24589514
C      1.18819999     0.18237474     2.38364111
O      0.21404621     0.85057697     3.18378956
C      2.03854522    -0.69692843     3.19171238
C      2.68224305    -1.44954583     3.87353625
H      0.96168149     2.00104070     0.14802455
H      0.01956906     1.74380158    -1.32150093
H     -0.80968431     2.04107146     0.21860099
H     -0.84397500    -0.44497142    -0.42528642
H      1.18738436    -1.58826026    -0.43967793
H      0.01604382    -1.48956497     1.58114229
H      1.80532299     0.97463920     1.95017310
H     -0.19861862     0.19056854     3.75151299
H      3.27387178    -2.09735358     4.47220526
      16
Molecule      13547 -1543.38024684   CC1NC1C(O)C#N
C      0.04286215     1.55438354    -0.24380961
C      0.00497627     0.06780102     0.01589841
N      1.27868877    -0.66923194    -0.02269376
C      0.53449615    -0.59367192     1.23940639
C      1.20318483     0.17877260     2.36581902
O      0.27540304     0.80489972     3.23318450
C      2.11372126    -0.71326923     3.11672811
N      2.78213099    -1.43716735     3.72055857
H      0.95754999     2.00818752     0.14332684
H      0.00933458     1.75005306    -1.32045021
H     -0.81492363     2.05071029     0.22063663
H     -0.85940832    -0.43477216    -0.41769863
H      1.17512896    -1.58373900    -0.45199930
H      0.01178512    -1.48756984     1.57933054
H      1.80430116     0.98282603     1.93469576
H     -0.23510813     0.11992928     3.68010005
      16
Molecule      13548 -1543.24846985   CC1OC1C(N)C#N
C      0.04370250     1.46693318    -0.36745743
C     -0.12859729     0.07030796     0.16808774
O      0.99555613    -0.82890733     0.13979212
C      0.43066213    -0.50748943     1.40499680
C      1.35232729     0.09432273     2.46679105
N      2.26054163    -0.90189225     3.05379266
C      2.17358143     1.22554959     2.00895311
N      2.83260384     2.11528103     1.68117295
H      0.98951035     1.91832649    -0.07443488
H     -0.00340323     1.44182007    -1.46108832
H     -0.77673021     2.10227965    -0.01621644
H     -1.05103113    -0.41147731    -0.16643246
H     -0.14380494    -1.32508007     1.85356372
H      0.71637834     0.47313117     3.27813455
H      1.71156709    -1.63512887     3.49360759
H      2.79431381    -1.34062176     2.30748082
      16
Molecule      13549 -1563.23213640   CC1OC1C(O)C#C
C      0.13173425     1.52900595    -0.27388919
C     -0.01029316     0.06600538     0.05648268
O      1.18265052    -0.73394739     0.09341206
C      0.43989900    -0.57661398     1.29978534
C      1.10993202     0.17897441     2.44170768
O      0.12546030     0.72367171     3.31832400
C      2.05432548    -0.68576219     3.15218497
C      2.77987843    -1.42729238     3.75925525
H      0.97971978     1.98783104     0.23779561
H      0.28135478     1.65576193    -1.35100666
H     -0.77826048     2.06921512     0.00693965
H     -0.83871319    -0.42794167    -0.45602906
H     -0.08437943    -1.47654179     1.63002213
H      1.65075167     1.03567138     2.02920754
H     -0.15225674     0.02174351     3.91690536
H      3.44148841    -2.06906277     4.28728873
      15
Molecule      13550 -1479.25819175   CC1OC1C(O)C#N
C      0.08225311     1.54556228    -0.25774276
C     -0.03252073     0.07635416     0.05334809
O      1.16872747    -0.71202220     0.04074480
C      0.46534567    -0.58263139     1.27047157
C      1.16774275     0.17180736     2.39175264
O      0.24826289     0.68196275     3.33970256
C      2.17661650    -0.69490751     3.03587381
N      2.92745880    -1.39482866     3.56617453
H      0.94600121     2.00692090     0.22462886
H      0.18744394     1.68859233    -1.33771418
H     -0.82145400     2.07142431     0.06662863
H     -0.87229967    -0.42088012    -0.43586733
H     -0.03600750    -1.49297335     1.60798629
H      1.68791923     1.03734909     1.97476921
H     -0.13379012    -0.05754010     3.82658206
      17
Molecule      13551 -1601.98398366   CN1CC1C(N)C#N
C     -0.44791464     1.36485181     0.00534336
N      0.01502198    -0.01479767     0.05762422
C      1.39578680    -0.30239207    -0.30506172
C      0.92776666    -0.44865147     1.10259219
C      1.43424109     0.49142647     2.18952472
N      0.40329711     0.67339193     3.21567902
C      2.71285743    -0.02953920     2.72561110
N      3.68994290    -0.44245390     3.18632075
H      0.34618462     2.11833620     0.13102391
H     -0.91123147     1.53552730    -0.97095569
H     -1.19788397     1.52198447     0.78441207
H      1.56461006    -1.17721225    -0.92660214
H      2.05371359     0.54067824    -0.51925190
H      0.71791577    -1.44887541     1.48197335
H      1.64747358     1.47288087     1.75432747
H      0.17343407    -0.22492658     3.63277221
H      0.75666772     1.25831620     3.96760432
      17
Molecule      13552 -1619.19782342   CN1CC1C(O)C#C
C     -0.84375876     1.18275888     0.40782705
N     -0.17484812    -0.09855200     0.22307907
C      1.09742525    -0.12229871    -0.48511284
C      1.03172057    -0.41035539     0.97673201
C      1.63559642     0.55624150     1.98753845
O      0.84420724     0.63692645     3.17255684
C      3.02102253     0.17624517     2.28132271
C      4.13807032    -0.18465993     2.54074967
H     -0.17207936     2.05556558     0.39946379
H     -1.56756946     1.31473653    -0.40220728
H     -1.37940906     1.17411689     1.36052462
H      1.24019165    -0.92466630    -1.20389456
H      1.53606375     0.83230733    -0.77825656
H      1.08608587    -1.44854481     1.30568711
H      1.62510325     1.57195938     1.58003949
H      0.91878118    -0.20862984     3.62973412
H      5.13223039    -0.48235974     2.76718962
      16
Molecule      13553 -1535.81436517   CN1CC1C(O)C#N
C     -0.80928800     1.21887023     0.38443658
N     -0.17001390    -0.08053105     0.21888612
C      1.10918080    -0.14500096    -0.47136519
C      1.01404727    -0.42207697     0.99199305
C      1.62357304     0.53900530     2.00104986
O      0.87409966     0.62052254     3.20087753
C      3.02529848     0.14928095     2.26870092
N      4.10847598    -0.18798720     2.48863697
H     -0.11560200     2.07433354     0.37898834
H     -1.51519347     1.36151320    -0.43878908
H     -1.36255734     1.23058070     1.32698961
H      1.24248299    -0.95935132    -1.17762892
H      1.57935350     0.79403817    -0.76543727
H      1.03715101    -1.45837838     1.33093178
H      1.63435469     1.55582718     1.59916038
H      0.81969830    -0.26292070     3.58459438
      16
Molecule      13554 -1546.26992795   NC(C#N)C1CC1O
N     -0.91654420    -0.06356739    -0.09690841
C      0.37095992    -0.65784626    -0.49732841
C      1.23332947     0.30712853    -1.21283896
N      1.88383125     1.08697946    -1.76543858
C      1.11861518    -1.27113267     0.68506920
C      0.92130551    -0.78083283     2.11154946
C      0.37935864    -2.12451693     1.68931705
O     -0.98348882    -2.37204053     1.58029017
H     -0.75637155     0.81296361     0.39130911
H     -1.46576089     0.15848183    -0.92166356
H      0.13813552    -1.46517799    -1.20317496
H      2.12256245    -1.58589726     0.41720852
H      1.79191314    -0.72490334     2.75581878
H      0.18616303    -0.00420690     2.29431255
H      0.89342549    -3.00884502     2.05270844
H     -1.37356825    -1.61091000     1.11794078
      16
Molecule      13555 -1563.27731708   OC(C#C)C1CC1O
O     -0.46906175     1.23689475     0.08839458
C     -0.07575586    -0.14528826     0.03479591
C      0.74144818    -0.40760769    -1.15069585
C      1.43725054    -0.59817060    -2.11206057
C      0.62477878    -0.60703940     1.31203426
C      1.48311270     0.34821022     2.12414653
C      0.15204412    -0.12240403     2.65990332
O     -0.93710934     0.73219930     2.80271925
H      0.29837189     1.76743639    -0.15334023
H     -1.02306241    -0.69112918    -0.05728238
H      2.04132603    -0.77449599    -2.96802128
H      0.96271122    -1.63725954     1.24527013
H      2.40523302    -0.02152066     2.55915542
H      1.52778871     1.38342030     1.80035038
H      0.16885984    -0.83948361     3.47480929
H     -1.01114368     1.24332304     1.98381891
      15
Molecule      13556 -1479.19544080   OC(C#N)C1CC1O
O     -0.93741256    -0.30513737    -0.22029537
C      0.37989654    -0.76664405    -0.51713876
C      1.14556914     0.28039825    -1.22116569
N      1.74335641     1.11689361    -1.74844682
C      1.14460983    -1.27039892     0.70297327
C      0.85726214    -0.71902545     2.09051995
C      0.43574063    -2.12161651     1.72834930
O     -0.89844531    -2.48911153     1.59161925
H     -0.86819645     0.55654220     0.20761208
H      0.23241808    -1.59879216    -1.21539783
H      2.17645002    -1.51990125     0.47335441
H      1.69154062    -0.55905286     2.76418670
H      0.05861487     0.00888661     2.19515847
H      1.00124750    -2.94049051     2.16106147
H     -1.34814304    -1.79802952     1.08621760
      20
Molecule      13557 -1913.39936287   CC(C=O)C1CC1C
C     -0.22898314     1.46195800     0.10305767
C      0.03344416    -0.04133881    -0.09827400
C      0.83334787    -0.25250836    -1.37105449
O      0.46759921    -0.87974180    -2.33119659
C      0.80915339    -0.62597671     1.07500956
C      0.09210423    -1.12346615     2.30971332
C      0.81379512    -2.10167394     1.41413772
C      0.05432575    -3.13785697     0.61245897
H      0.71180687     2.02257364     0.14970649
H     -0.82865714     1.87540760    -0.71341581
H     -0.76215158     1.62880052     1.04326645
H     -0.91707743    -0.56633673    -0.22844521
H      1.83901362     0.23519933    -1.35465758
H      1.74903570    -0.10863318     1.25918233
H      0.50520832    -0.88782243     3.28452296
H     -0.99377844    -1.13615562     2.28096385
H      1.76337070    -2.46489581     1.79968384
H     -0.92909940    -2.77657953     0.29958823
H      0.60048374    -3.42687558    -0.29147296
H     -0.10605657    -4.04083268     1.21153704
      18
Molecule      13558 -1729.29310473   CC(C=O)C1CC1O
C     -0.02038641     1.42985972    -0.10281467
C     -0.01728491    -0.09647780     0.03535955
C      0.78846851    -0.54758141     1.24924916
O      0.89798802    -1.69727603     1.60701284
C     -1.41975201    -0.68933499     0.06702988
C     -2.08397327    -1.13848241    -1.22256884
C     -1.62031326    -2.15673758    -0.22185396
O     -0.51658912    -2.93298867    -0.56690495
H      0.99723702     1.83175220    -0.14882873
H     -0.54443460     1.73038836    -1.01341213
H     -0.52921597     1.90240913     0.74508962
H      0.50881155    -0.54016796    -0.82097159
H      1.31093221     0.25767293     1.81298920
H     -2.06857047    -0.25171697     0.82245851
H     -3.14762449    -0.97064393    -1.34913252
H     -1.49844881    -1.06313600    -2.13266479
H     -2.38581480    -2.67312056     0.35799566
H      0.07659123    -2.90699730     0.20048103
      19
Molecule      13559 -1782.58371888   CC(C=O)C1CN1C
C      1.05651826    -1.76931301     1.21754014
C      0.05696963    -1.29468970     0.14547472
C     -0.69725356    -0.08366961     0.66821166
O     -1.88213109    -0.03852449     0.87374892
C      0.79775218    -0.91682410    -1.13184616
C      1.06391116    -1.92946855    -2.19500783
N      0.16449924    -0.81095672    -2.44503383
C     -1.25491354    -1.10113383    -2.60443209
H      1.62367919    -2.62948846     0.85128574
H      1.77269675    -0.97791733     1.46586486
H      0.54090445    -2.06024290     2.13723725
H     -0.68006282    -2.07855980    -0.04514322
H     -0.04549167     0.80216868     0.86395980
H      1.55277922    -0.14586735    -0.96927415
H      2.00097453    -1.93105812    -2.74628257
H      0.62015995    -2.91549633    -2.05269312
H     -1.60783322    -1.98695065    -2.05454999
H     -1.84374298    -0.23966733    -2.27640581
H     -1.45432767    -1.26658501    -3.66772648
      19
Molecule      13560 -1790.33785339   CC(C=O)C1NC1C
C     -0.02621470     1.41211865    -0.29927720
C      0.10081663    -0.05331981     0.15657589
C      0.81104880    -0.11299517     1.49563733
O      1.87501232    -0.63793736     1.69760650
C     -1.27525615    -0.69050070     0.28203925
N     -1.94743720    -1.06113336    -0.97359569
C     -1.58029743    -2.11851632    -0.01251718
C     -0.56291426    -3.14083724    -0.45929218
H      0.95643904     1.86767199    -0.45150473
H     -0.57990934     1.45114150    -1.24101269
H     -0.56814592     2.01332754     0.44017068
H      0.70692125    -0.60948758    -0.56166314
H      0.26005047     0.39726594     2.32366005
H     -1.89428632    -0.22603645     1.05152976
H     -2.94075572    -0.85288724    -0.92447763
H     -2.39492585    -2.53805901     0.57779357
H      0.19188996    -2.69549842    -1.11025988
H     -0.05757729    -3.59137335     0.40139593
H     -1.05382001    -3.94221080    -1.02160843
      18
Molecule      13561 -1727.69170057   CC(C=O)C1OC1C
C     -0.29498066     1.38298588     0.21071384
C      0.09973321    -0.05079061    -0.19553759
C      0.87132725    -0.01850272    -1.50232785
O      0.50801160    -0.52234931    -2.53278274
C      0.96250951    -0.67818761     0.88724768
O      0.31537614    -1.00295251     2.11871357
C      0.87009989    -2.07637189     1.34181696
C     -0.08161208    -3.10870761     0.79595260
H      0.58730030     2.02657076     0.30219243
H     -0.96758239     1.82946208    -0.52677804
H     -0.79993020     1.36151660     1.17966953
H     -0.79867561    -0.64877787    -0.36059362
H      1.83642798     0.54094243    -1.44788275
H      1.92574434    -0.17721150     1.02164215
H      1.77802945    -2.49522516     1.78155326
H     -0.98677660    -2.65672942     0.38669910
H      0.40381710    -3.69454576     0.00825648
H     -0.37949353    -3.79879819     1.59207813
      19
Molecule      13562 -1785.63529743   CC(C=O)N1CC1C
C      2.56597151     0.10027941     0.94912867
C      1.29328229    -0.70073508     0.63319087
C      0.11095726    -0.01671709     1.30648760
O     -0.34959821    -0.34005957     2.37021937
N      1.06261394    -0.68968183    -0.80702925
C      1.77409749    -1.66726816    -1.62619742
C      0.29733529    -1.76853722    -1.44715071
C     -0.32724402    -2.91685629    -0.68365372
H      3.42703134    -0.35854241     0.45424421
H      2.47437824     1.12790648     0.58474926
H      2.75073152     0.11769849     2.02648639
H      1.38644308    -1.70579868     1.06928880
H     -0.28879150     0.84606242     0.72663287
H      2.20905682    -1.29213616    -2.54909894
H      2.37825300    -2.41588620    -1.11362047
H     -0.32763165    -1.39409819    -2.25675374
H      0.35911378    -3.36643072     0.03784676
H     -1.22437097    -2.59579059    -0.14327042
H     -0.62713701    -3.70200329    -1.38542699
      18
Molecule      13563 -1729.72169370   CC1CC1C(O)C=O
C      0.09177508     1.55085751    -0.30621228
C      0.05715581     0.05701233    -0.07056711
C      1.31792510    -0.77044526    -0.06860333
C      0.53558041    -0.58129996     1.21394880
C      1.09753192     0.24642888     2.35602266
O      0.07934939     0.82857774     3.12510588
C      1.98326157    -0.62104831     3.23125037
O      1.78501044    -0.74346769     4.41628840
H      1.01208992     2.00643061     0.07086666
H      0.03786736     1.77150090    -1.37769339
H     -0.74995596     2.04795199     0.18642125
H     -0.81461588    -0.43073331    -0.49879194
H      1.31818904    -1.74845713    -0.53648419
H      2.25885845    -0.23586197    -0.16533247
H     -0.04628590    -1.43174737     1.55980084
H      1.76013631     1.02521520     1.93599884
H      0.24337609     0.53872522     4.03675699
H      2.81745930    -1.14126688     2.71959753
      19
Molecule      13564 -1805.87373282   CC1CC1N(C)C=O
C     -0.60799870     1.26518627     0.09246418
C     -0.05944654    -0.14415439     0.08877621
C      1.36332338    -0.39196279    -0.34666430
C      0.97831652    -0.60444667     1.09644394
N      1.45580593     0.27634426     2.12101152
C      0.58956148     0.50007499     3.27010997
C      2.76869750     0.65829605     2.19247161
O      3.26806100     1.28948748     3.10060226
H      0.12971520     1.97455744     0.47829195
H     -0.87566120     1.57977881    -0.92181084
H     -1.50795600     1.34374025     0.71148216
H     -0.77896530    -0.90978745    -0.18827424
H      1.60062823    -1.26619660    -0.94197062
H      1.95574060     0.48408616    -0.58619737
H      0.88503085    -1.64172360     1.41944015
H      0.32497621    -0.45139377     3.74902560
H      1.13298188     1.12127534     3.98185643
H     -0.33328192     1.00260432     2.96700118
H      3.33740966     0.33203753     1.30378298
      17
Molecule      13565 -1606.94130847   CC1NC1C(O)C=O
C      0.35084214     1.57791185    -0.41344763
C      0.08954673     0.13328213    -0.06658778
N      1.25460338    -0.75411957     0.09412975
C      0.38440873    -0.49085121     1.25233122
C      1.01950445     0.25300049     2.41807272
O      0.04051848     0.75667756     3.28397581
C      1.95521588    -0.68041705     3.16235284
O      1.82098409    -0.90039710     4.34307339
H      1.25421281     1.95222756     0.07302779
H      0.48993313     1.68877559    -1.49393682
H     -0.49304991     2.20669316    -0.11181554
H     -0.77421330    -0.29405690    -0.57504653
H      1.07292056    -1.67604312    -0.29131687
H     -0.29475063    -1.27723207     1.57873733
H      1.65111244     1.06154682     2.01364266
H      0.25346072     0.38705012     4.15625876
H      2.75763297    -1.14724587     2.56034930
      16
Molecule      13566 -1543.77306777   CC1OC1C(O)C=O
C      0.39359282     1.55829739    -0.43030465
C      0.09953749     0.13091874    -0.05387762
O      1.21388423    -0.75382301     0.14426545
C      0.36346254    -0.47775915     1.25993587
C      0.99824479     0.25472200     2.43416299
O      0.01543822     0.65168897     3.34780878
C      2.01199199    -0.65668128     3.10596572
O      1.92322853    -0.93357096     4.27807214
H      1.20279578     1.98520469     0.16549062
H      0.68797591     1.61311959    -1.48331157
H     -0.50109077     2.17524138    -0.29740798
H     -0.70777226    -0.32740786    -0.62832859
H     -0.27061187    -1.30891919     1.57416290
H      1.56592874     1.11968672     2.05329687
H      0.26938474     0.24546009     4.19296793
H      2.82281051    -1.04738995     2.46309901
      17
Molecule      13567 -1616.72355358   CN(C=O)C1CC1O
C     -0.45547708     1.18890759     0.05163358
N      0.11921967    -0.14892200     0.11527965
C      0.73446970    -0.57009988     1.26078719
O      0.79255525     0.05428114     2.29951450
C      0.21426324    -0.89107956    -1.10129417
C     -0.09605914    -2.37457569    -1.11411340
C     -1.04267057    -1.40128260    -1.76649625
O     -2.25004847    -1.09896746    -1.14015448
H      0.11569425     1.82568024    -0.63598253
H     -1.49128127     1.13375727    -0.29021908
H     -0.41033798     1.61575967     1.05339524
H      1.17969151    -1.57460721     1.13804995
H      0.99331040    -0.55313327    -1.78519780
H      0.51420613    -3.02544345    -1.72953457
H     -0.43592184    -2.80669353    -0.18002191
H     -1.06330972    -1.36119677    -2.85509104
H     -2.81518558    -1.87731588    -1.17570379
      17
Molecule      13568 -1598.68767642   CN1CC1C(O)C=O
C     -0.79352400     1.18034662     0.31160477
N     -0.13235693    -0.10802740     0.16687348
C      1.18537671    -0.14650183    -0.44467358
C      1.00746357    -0.44883508     1.00946235
C      1.55782833     0.49418297     2.07081622
O      0.81310820     0.41349003     3.25509933
C      3.01306755     0.15713972     2.33689542
O      3.39781412    -0.16318488     3.43558683
H     -0.10993968     2.04004776     0.39691919
H     -1.42399052     1.34531626    -0.56738298
H     -1.43145883     1.15834131     1.19941119
H      1.36871265    -0.94441224    -1.15921559
H      1.65534392     0.80490675    -0.69919376
H      1.00433918    -1.48711375     1.33823324
H      1.55049473     1.52484487     1.67534468
H      1.44543817     0.15570441     3.94511650
H      3.69782711     0.21404332     1.46774367
      16
Molecule      13569 -1543.62748557   OC(C=O)C1CC1O
O     -0.48911598     1.24059708     0.13292065
C     -0.10856339    -0.11232193     0.01358261
C      0.85958581    -0.24919435    -1.14728810
O      1.23606518     0.71539394    -1.76880773
C      0.55140123    -0.65861202     1.27788402
C      1.50372204     0.22136364     2.07433758
C      0.15517629    -0.13816159     2.64269748
O     -0.85708064     0.79310188     2.82901226
H      0.03298554     1.71960584    -0.53314375
H     -0.99793754    -0.72366378    -0.21420245
H      1.21935460    -1.27156826    -1.37576039
H      0.78536928    -1.71833108     1.20740995
H      2.40174784    -0.22001151     2.49275287
H      1.61901661     1.24226925     1.72486291
H      0.13718508    -0.86831744     3.44618708
H     -0.89878086     1.33965961     2.03150467
      16
Molecule      13570 -1638.12225398   CC1CC1C(=O)C#C
C     -0.30484467     1.48044239     0.08748165
C     -0.02025150    -0.00350293     0.09205798
C      1.31067696    -0.55399391    -0.28837276
C      0.86685415    -0.67307922     1.16122539
C      1.55674961     0.15528177     2.18230570
O      2.17730824     1.17260609     1.93021915
C      1.44106273    -0.32835252     3.55027605
C      1.34558497    -0.73842391     4.67816023
H      0.56669457     2.05328376     0.40880891
H     -0.57658852     1.80409643    -0.92323189
H     -1.14049301     1.72514883     0.75174828
H     -0.87391622    -0.62352215    -0.16997440
H      1.36932131    -1.47048144    -0.86447642
H      2.11067353     0.15867865    -0.45986740
H      0.52965231    -1.64073794     1.51366977
H      1.27056931    -1.08465571     5.68035445
      15
Molecule      13571 -1551.75310569   CC1CC1C(=O)C#N
C     -0.28970882     1.47885248     0.08765257
C     -0.01024428    -0.00546706     0.08283774
C      1.31439834    -0.56012961    -0.29898433
C      0.87643318    -0.68487746     1.15516091
C      1.56349223     0.13780064     2.16666758
O      2.18532020     1.15619970     1.95741477
C      1.44233803    -0.36968588     3.55332796
N      1.34884547    -0.77035407     4.63408379
H      0.58580964     2.05192112     0.39811278
H     -0.57033660     1.80281365    -0.92020546
H     -1.11829717     1.72351857     0.75990088
H     -0.86786700    -0.62381658    -0.16852981
H      1.37001964    -1.48024502    -0.86916399
H      2.11888365     0.14694953    -0.47247914
H      0.53548924    -1.65105749     1.50781275
      15
Molecule      13573 -1518.32881382   CC1CN1C(=O)C#C
C      0.31329171     1.38593328     0.20845979
C      0.01374834    -0.06201048    -0.09613001
C      0.78404998    -0.81030229    -1.15387848
N      0.95888332    -1.10225021     0.25314611
C      2.10431293    -0.94956457     1.01335380
O      2.13136688    -0.36994329     2.07943117
C      3.26728722    -1.62585388     0.45850488
C      4.25286380    -2.15671934     0.01894491
H      1.34308732     1.64423530    -0.05341402
H     -0.36116768     2.03233924    -0.36185534
H      0.17996621     1.59367533     1.27319592
H     -1.02342334    -0.35819120     0.05379789
H      0.30023531    -1.58407826    -1.74388280
H      1.58588000    -0.27777411    -1.66049150
H      5.12920530    -2.62587038    -0.35736425
      14
Molecule      13574 -1432.20941429   CC1CN1C(=O)C#N
C      0.27058067     1.39263235     0.20699069
C      0.01019429    -0.06165610    -0.09969388
C      0.79181357    -0.78907499    -1.16500858
N      0.99133283    -1.07191385     0.24277994
C      2.12234996    -0.91602495     0.99911926
O      2.18886337    -0.35624521     2.06825767
C      3.29495508    -1.60139216     0.41463416
N      4.23580061    -2.10238675    -0.03185293
H      1.29118294     1.68080092    -0.05974855
H     -0.42479800     2.01887555    -0.35994331
H      0.13266223     1.59522021     1.27214687
H     -1.01370962    -0.39408275     0.06121050
H      0.32441251    -1.58074836    -1.74306538
H      1.57377755    -0.23704473    -1.68098539
      15
Molecule      13575 -1510.75791208   CC1NC1C(=O)C#C
C      0.06813820     1.51283777    -0.57073419
C     -0.03973942     0.09666485    -0.06547436
N      1.19350210    -0.66650589     0.06109623
C      0.45479071    -0.34313458     1.29387690
C      1.09462082     0.61950610     2.24710079
O      1.94913464     1.42209625     1.93782972
C      0.57606078     0.54674285     3.60602493
C      0.14788743     0.47161042     4.72882444
H      0.96322296     1.99428637    -0.17544769
H      0.12690825     1.51140706    -1.66435346
H     -0.81200978     2.09596498    -0.28021086
H     -0.92733105    -0.44304846    -0.39665133
H      1.05002334    -1.64616873    -0.16924210
H     -0.11916945    -1.12986979     1.77720689
H     -0.21925404     0.42295510     5.72528647
      14
Molecule      13576 -1424.00410048   CC1NC1C(=O)C#N
C     -0.06391764     1.56665502    -0.29288978
C     -0.04630359     0.09071293     0.00957160
N      1.23234206    -0.59515151    -0.05609374
C      0.58060217    -0.49838584     1.25956975
C      1.23536156     0.37041787     2.27563466
O      2.02379254     1.25610589     2.05727926
C      0.79857878     0.08905570     3.66431901
N      0.45609119    -0.14035450     4.74479862
H      0.83318066     2.05316435     0.09204330
H     -0.09949729     1.71687391    -1.37691834
H     -0.94815727     2.04164281     0.14378203
H     -0.92704357    -0.45956722    -0.32151663
H      1.13544506    -1.54301913    -0.41060579
H      0.09003067    -1.37610946     1.67281796
      14
Molecule      13577 -1447.50307507   CC1OC1C(=O)C#C
C      0.34587278     1.45306546    -0.54519106
C      0.00168405     0.07740050    -0.04337368
O      1.05895251    -0.86134745     0.09262546
C      0.40681211    -0.45768515     1.28765558
C      1.19575859     0.38115259     2.25467748
O      2.21441547     0.96921243     1.96388960
C      0.61262651     0.45372725     3.58441706
C      0.11968502     0.50015013     4.68175289
H      1.25123124     1.82955751    -0.06775450
H      0.51040930     1.41665207    -1.62712443
H     -0.48209199     2.14415045    -0.35540502
H     -0.91694894    -0.35387723    -0.44748403
H     -0.23143264    -1.20878979     1.75311327
H     -0.30284712     0.55494974     5.65591641
      13
Molecule      13578 -1359.74148326   CC1OC1C(=O)C#N
C      0.26636965     1.49586237    -0.46271257
C     -0.01638600     0.08882520    -0.01517126
O      1.07269200    -0.81933808     0.05000763
C      0.44776841    -0.49601202     1.27975776
C      1.23909020     0.32547658     2.24615491
O      2.23382519     0.95449593     1.98839523
C      0.66895664     0.33648599     3.61212643
N      0.20978983     0.34214148     4.67336743
H      1.17789190     1.88255490    -0.00520441
H      0.39102761     1.51109672    -1.55022785
H     -0.57505659     2.14977993    -0.21236235
H     -0.93538440    -0.35572269    -0.40211406
H     -0.15303793    -1.28340224     1.73504649
      15
Molecule      13579 -1505.26720422   CN1CC1C(=O)C#C
C     -0.75356089     1.07198834     0.36686570
N      0.02538026    -0.14842485     0.17090281
C      1.27327350    -0.06660883    -0.54173164
C      1.27285262    -0.37188726     0.93144298
C      1.82454509     0.66364419     1.85903610
O      1.86037262     1.85431710     1.60751430
C      2.31915932     0.14421071     3.12320820
C      2.73946319    -0.29904570     4.16072631
H     -0.14936226     1.97363527     0.51623112
H     -1.38351986     1.20300403    -0.51818415
H     -1.40848925     0.93669432     1.23288848
H      1.48788763    -0.87319846    -1.23822746
H      1.64881015     0.91729604    -0.81798442
H      1.39997935    -1.39689588     1.26731362
H      3.11260031    -0.67279111     5.08340656
      14
Molecule      13580 -1418.04778060   CN1CC1C(=O)C#N
C     -0.70234300     1.13319568     0.27068825
N      0.04078616    -0.11671769     0.12738224
C      1.33006936    -0.09344605    -0.50278852
C      1.22135660    -0.39266005     0.97256417
C      1.75271746     0.62203339     1.91871172
O      1.83995756     1.81239763     1.71430425
C      2.18398338     0.06563902     3.22037466
N      2.53415696    -0.37248265     4.23173260
H     -0.07491147     2.01371833     0.44851365
H     -1.27132256     1.27842943    -0.65209245
H     -1.41182696     1.02840581     1.09631963
H      1.55995170    -0.91874720    -1.17147904
H      1.76711456     0.86976409    -0.76143430
H      1.28581162    -1.41946965     1.32055574
      14
Molecule      13581 -1452.89212639   OC1CC1C(=O)C#C
O      0.07451719     1.31153080    -0.20671519
C      0.00030812    -0.04694228    -0.01445335
C     -0.37997302    -0.65723273     1.27851067
C     -1.38423282    -0.76013716     0.12098944
C     -2.55014624     0.13438900     0.14729290
O     -2.51216991     1.25703302     0.64417155
C     -3.75682745    -0.35865697    -0.48460361
C     -4.75649855    -0.78474397    -1.00222936
H     -0.69491701     1.70951867     0.23770541
H      0.71351758    -0.56915785    -0.64372361
H      0.08652701    -1.58467569     1.59131326
H     -0.66668011     0.01797020     2.07828821
H     -1.51583496    -1.71976128    -0.36265736
H     -5.64685082    -1.14426986    -1.45850727
      13
Molecule      13582 -1365.58924401   OC1CC1C(=O)C#N
O      0.08252382     1.31082109    -0.18810580
C      0.00920917    -0.04265816     0.00242858
C     -0.38783481    -0.66347648     1.27946673
C     -1.39161758    -0.76567360     0.12055608
C     -2.53319239     0.14036791     0.13445917
O     -2.53147246     1.24738184     0.65126824
C     -3.73475606    -0.33046004    -0.57604505
N     -4.67847216    -0.71345382    -1.12351061
H     -0.64625139     1.72773314     0.30115442
H      0.71360899    -0.56460549    -0.63626097
H      0.07348066    -1.59596152     1.58422102
H     -0.68238057     0.00027091     2.08613702
H     -1.52049837    -1.71849915    -0.37661221
      16
Molecule      13583 -1612.64348701   CC1CC1C(=O)C=O
C     -0.01219858     1.66522813     0.09285078
C     -0.06964750     0.15990262     0.20956976
C      1.05256660    -0.70912200    -0.23151479
C      0.75273975    -0.61910845     1.26012195
C      1.70769254     0.08418916     2.13039303
O      2.49563536     0.94586645     1.78879718
C      1.71057044    -0.31509164     3.61477953
O      1.00962664    -1.16995606     4.08844690
H      0.99545701     2.04202264     0.27744516
H     -0.31394067     1.97107150    -0.91483708
H     -0.69380001     2.14358499     0.80401018
H     -1.06408410    -0.26183132     0.08785445
H      0.84221516    -1.65541799    -0.71683517
H      1.96904425    -0.21838959    -0.54316778
H      0.24999869    -1.45087503     1.73732467
H      2.44400642     0.27345236     4.20568118
      15
Molecule      13585 -1492.94793833   CC1CN1C(=O)C=O
C      0.33554633     1.32282317    -0.07113824
C      0.03147668    -0.15307528     0.02015282
C      0.73129456    -1.15408273    -0.86464957
N      1.01904576    -1.06906784     0.54853910
C      2.18737698    -0.79639202     1.20026799
O      2.32299276     0.01190532     2.09782150
C      3.38286217    -1.67167201     0.80169174
O      3.41890282    -2.39709087    -0.15594520
H      1.33801818     1.49738414    -0.47238955
H     -0.38937427     1.81230511    -0.72884601
H      0.28424343     1.79197845     0.91481356
H     -0.98557022    -0.39804397     0.32200885
H      0.21593330    -2.05294283    -1.19083655
H      1.48366121    -0.78158829    -1.55436184
H      4.23814246    -1.52662598     1.49367591
      15
Molecule      13586 -1484.98860822   CC1NC1C(=O)C=O
C      0.42265362     1.75148255    -0.26001453
C      0.02392332     0.32714946     0.03061283
N      1.06678766    -0.68405743    -0.00459020
C      0.41708764    -0.40794310     1.29460197
C      1.24774934     0.23075932     2.34691392
O      2.22333707     0.92625473     2.16762053
C      0.79976945    -0.00266557     3.79777495
O     -0.14690298    -0.67487436     4.11366145
H      1.40203256     1.97289964     0.16552441
H      0.47140806     1.90629798    -1.34306659
H     -0.31414469     2.45103345     0.14820201
H     -0.96026361     0.04069813    -0.34065862
H      0.71360750    -1.56530477    -0.36901258
H     -0.30628919    -1.11898626     1.68085547
H      1.45437188     0.51754728     4.52847366
      14
Molecule      13587 -1420.82513751   CC1OC1C(=O)C=O
C      0.39043757     1.70611383    -0.23710634
C     -0.07554352     0.32128795     0.12018094
O      0.86630570    -0.73435013     0.04566303
C      0.35346955    -0.42634365     1.33976407
C      1.30531265     0.17160751     2.32155961
O      2.34492998     0.72663949     2.04615481
C      0.90120332     0.07721366     3.79917376
O     -0.10679945    -0.45357416     4.18541341
H      1.37011919     1.91511613     0.19410914
H      0.46274669     1.79588396    -1.32596543
H     -0.33111822     2.45182227     0.11250927
H     -1.06865037     0.05076518    -0.24528062
H     -0.33858227    -1.15194287     1.76078332
H      1.64220672     0.55672474     4.47267358
      15
Molecule      13588 -1479.06366382   CN1CC1C(=O)C=O
C     -0.79817380     0.86420540     0.16547980
N      0.26578218    -0.12502375     0.01130370
C      1.56276442     0.32082812    -0.41463475
C      1.37553118    -0.18857221     0.99219249
C      1.49278720     0.78233612     2.10577159
O      1.26081842     1.97465837     2.04717340
C      1.95011818     0.21946234     3.45969362
O      2.23323289    -0.93312308     3.65343000
H     -0.45953820     1.83976228     0.53244297
H     -1.26781442     0.99305091    -0.81433454
H     -1.55069348     0.46802353     0.85373458
H      2.08708558    -0.31620374    -1.12232694
H      1.73797341     1.39104901    -0.51470579
H      1.68291089    -1.19750704     1.24361126
H      2.00465113     1.00549312     4.24220555
      14
Molecule      13589 -1427.05944408   OC1CC1C(=O)C=O
O     -0.02981147     1.46661097     0.11001915
C     -0.09718830     0.11448515    -0.11998314
C     -0.33057210    -0.87308810     0.95122377
C     -1.47354850    -0.63950076    -0.04847143
C     -2.59793623     0.18265367     0.37473387
O     -2.52604430     1.10180193     1.18255628
C     -3.96092846    -0.08325937    -0.27151034
O     -4.16201114    -0.94946154    -1.08080922
H     -0.70651414     1.69078937     0.77123856
H      0.51993427    -0.16701083    -0.96654755
H      0.15384712    -1.84164537     0.89911825
H     -0.50417363    -0.48884520     1.95159326
H     -1.68881600    -1.40030479    -0.78702791
H     -4.74613842     0.61121057     0.09347575
      18
Molecule      13590 -1738.81116836   CC1CC1C(=O)CO
C     -0.23433231     1.52330786     0.06880571
C      0.00834231     0.03144833     0.08534081
C      1.33838739    -0.55760506    -0.23342814
C      0.81988369    -0.66447427     1.19430246
C      1.48345401     0.12016334     2.25638236
O      2.12073725     1.14141317     2.05956067
C      1.35552008    -0.39283630     3.68626366
O      2.01408180     0.44328159     4.58665475
H      0.63824772     2.07300819     0.42525109
H     -0.45634262     1.85196956    -0.95226225
H     -1.08956170     1.79214258     0.69791257
H     -0.84853196    -0.56276748    -0.22230143
H      1.39625343    -1.47397534    -0.80967787
H      2.16723163     0.12999440    -0.36505369
H      0.43734536    -1.62769983     1.51667565
H      0.28160026    -0.47935974     3.92476127
H      1.75926063    -1.41967382     3.71719219
H      2.39564183     1.14576789     4.03407220
      17
Molecule      13591 -1618.83700547   CC1CN1C(=O)CO
C      0.40755180     1.36002243     0.31706405
C      0.08097267    -0.06463569    -0.06174792
C      0.82744049    -0.76572197    -1.16757910
N      1.01131350    -1.13504872     0.22092984
C      2.14914860    -1.08410612     0.98722730
O      2.19322962    -0.56949839     2.09058068
C      3.37030361    -1.81831249     0.43565273
O      4.40960871    -1.79435335     1.36837640
H      1.43955081     1.61542733     0.06004991
H     -0.26004356     2.04822679    -0.21065492
H      0.28611872     1.51109014     1.39267182
H     -0.95961485    -0.35171655     0.08151403
H      0.32524722    -1.49704679    -1.79529301
H      1.62676268    -0.21185002    -1.65586455
H      3.07506218    -2.84844759     0.18350859
H      3.67517096    -1.33926398    -0.50938120
H      4.04692991    -1.30529973     2.12583103
      17
Molecule      13592 -1611.14248436   CC1NC1C(=O)CO
C      0.11055455     1.57114002    -0.54042110
C     -0.04169449     0.14280877    -0.08210644
N      1.16488607    -0.66525752     0.01691254
C      0.43318947    -0.35835394     1.26199071
C      1.09698514     0.53138997     2.25685445
O      1.94678378     1.35467654     1.98404463
C      0.63992232     0.39345251     3.70453626
O      1.27772975     1.31971110     4.52695533
H      1.02289478     2.00937952    -0.13515594
H      0.16173380     1.60396690    -1.63382446
H     -0.74806277     2.17279298    -0.22446492
H     -0.94542192    -0.35665898    -0.43248436
H      0.98641174    -1.63040927    -0.24809805
H     -0.16866403    -1.14842325     1.70785126
H     -0.45652135     0.51353984     3.73696141
H      0.84276794    -0.64386481     4.02549838
H      1.88961556     1.79288022     3.93858562
      16
Molecule      13593 -1547.55192979   CC1OC1C(=O)CO
C      0.29715392     1.50615076    -0.46294891
C      0.03550685     0.09254190    -0.01917663
O      1.14634795    -0.78183575     0.10346321
C      0.44406606    -0.46630478     1.30130110
C      1.14998565     0.36308683     2.32705246
O      2.08961064     1.09076127     2.08215251
C      0.62445074     0.27162537     3.75287802
O      1.29397695     1.15458661     4.59715676
H      1.17035712     1.91961143     0.04206165
H      0.47478167     1.52170049    -1.54321133
H     -0.57570121     2.13501774    -0.25859357
H     -0.84599309    -0.38057627    -0.45814515
H     -0.15711505    -1.28030767     1.70956624
H     -0.46027624     0.47264211     3.74170763
H      0.73615333    -0.77634655     4.08435226
H      1.98713331     1.55409896     4.04652789
      20
Molecule      13594 -1925.31576768   CCC(=O)C1CC1C
C      0.09864262     1.55298971    -0.06720004
C     -0.06833861     0.03744949    -0.12157918
C     -1.49576854    -0.43261166     0.13046172
O     -2.39045508     0.35245666     0.37873587
C     -1.71448201    -1.90525026     0.05198341
C     -2.90599445    -2.50833637     0.77808647
C     -2.91785515    -2.48269364    -0.71271316
C     -3.88194610    -1.61613316    -1.49092032
H      1.14063834     1.83494765    -0.24302184
H     -0.52451941     2.04136708    -0.82078838
H     -0.20757214     1.94336925     0.90655264
H      0.25016137    -0.36698517    -1.09277323
H      0.57791912    -0.46045958     0.61556955
H     -0.80815026    -2.50004233     0.00311668
H     -2.75402462    -3.44787141     1.29745279
H     -3.53509176    -1.78728789     1.28968445
H     -2.68195276    -3.42825412    -1.19513277
H     -4.05131845    -0.66251966    -0.98847278
H     -3.50514281    -1.41082997    -2.49897239
H     -4.84460707    -2.12882616    -1.59484754
      18
Molecule      13595 -1740.43955543   CCC(=O)C1CC1O
C     -0.04017511     1.53489257    -0.00085008
C      0.06493201     0.01392311     0.06443949
C      0.82853361    -0.49918206     1.27289786
O      1.30947113     0.26881987     2.09775141
C      0.93709279    -1.96360638     1.42941942
C      2.20565986    -2.52523860     2.08960891
C      0.95663353    -2.49650479     2.88731044
O      0.77270964    -1.64397964     3.95365533
H      0.95124906     1.99379409    -0.02948401
H     -0.59200265     1.84474759    -0.89255696
H     -0.55438421     1.92874452     0.87935727
H     -0.92894022    -0.45526774     0.07917251
H      0.55426674    -0.39190863    -0.83231452
H      0.45034753    -2.57227580     0.67566397
H      2.57601547    -3.46955840     1.70632638
H      2.96323255    -1.78761702     2.33357663
H      0.42408851    -3.42970892     3.04061529
H      1.10563574    -0.77159020     3.67748210
      19
Molecule      13596 -1792.73933213   CCC(=O)C1CN1C
C      0.46465011     1.59860079     0.23708540
C      0.92358355     0.17111974    -0.04379212
C      0.18263751    -0.49452940    -1.19433013
O     -0.66452478     0.09140607    -1.83894102
C      0.57829555    -1.91437823    -1.47748802
C     -0.42301874    -2.81385499    -2.14548355
N      0.77072855    -2.42408241    -2.85152235
C      0.64292715    -1.52685861    -3.99812319
H      0.60443632     2.23233575    -0.64221837
H     -0.59899423     1.62419033     0.48773110
H      1.02761582     2.02964767     1.06951231
H      1.99771299     0.13357502    -0.27598448
H      0.80766503    -0.46939726     0.84241087
H      1.27830913    -2.34538520    -0.76537468
H     -0.48503429    -3.85450324    -1.83664372
H     -1.36350155    -2.34018488    -2.42186936
H     -0.14824543    -0.77618257    -3.89736928
H      1.59825839    -1.01607036    -4.15487852
H      0.44344385    -2.14601650    -4.87822011
      19
Molecule      13597 -1797.90122502   CCC(=O)C1NC1C
C     -0.29842913     1.68978054    -0.05030663
C     -0.37583449     0.18577175    -0.29398933
C      0.91509199    -0.41036321    -0.84215854
O      1.87865635     0.27308035    -1.10673908
C      0.90559232    -1.90513764    -1.00087153
N      1.84779779    -2.50069712    -1.96794951
C      2.05679282    -2.77164280    -0.55164671
C      3.31274118    -2.22735384     0.08170311
H      0.48229150     1.92703199     0.67709396
H     -0.05089184     2.21970217    -0.97330412
H     -1.25130330     2.07170635     0.32661680
H     -0.63572064    -0.35765512     0.62580279
H     -1.18021042    -0.06098620    -1.00246765
H     -0.08027360    -2.35818532    -0.91184127
H      1.40219187    -3.28855522    -2.43073474
H      1.74731447    -3.75056768    -0.18374720
H      3.54422858    -1.23976447    -0.31796125
H      3.19954166    -2.15770251     1.16894212
H      4.15368398    -2.89722717    -0.12730475
      18
Molecule      13598 -1735.01159853   CCC(=O)C1OC1C
C     -0.33438829     1.69802129    -0.12128523
C     -0.42421955     0.18947973    -0.33179628
C      0.82449754    -0.41079455    -0.96090181
O      1.75108672     0.26403282    -1.34824236
C      0.82630434    -1.91579217    -1.05231248
O      1.71693987    -2.52495644    -1.98143398
C      1.99001092    -2.72967400    -0.60362810
C      3.26560712    -2.15430494    -0.04898609
H      0.49117198     1.95036583     0.54945326
H     -0.14995214     2.21029662    -1.06849362
H     -1.26156151     2.08456663     0.31033901
H     -0.61810343    -0.33981836     0.61229009
H     -1.27462720    -0.07095681    -0.97876925
H     -0.15918378    -2.38100750    -0.99388719
H      1.74033021    -3.73420888    -0.25312558
H      3.42905147    -1.14235161    -0.42016629
H      3.23247137    -2.14260322     1.04576727
H      4.11127470    -2.78129237    -0.35036833
      19
Molecule      13599 -1805.79592165   CCC(=O)N1CC1C
C     -0.33946903     1.41018145    -0.18204737
C     -0.04189223    -0.08752462    -0.15687516
C      0.70510401    -0.55957098    -1.39875730
O      0.83826914     0.11667468    -2.39717624
N      1.30384321    -1.80620631    -1.26895853
C      0.69583689    -3.06454159    -0.89229211
C      1.32232838    -2.86711332    -2.24896247
C      0.46994464    -2.79033629    -3.49368485
H      0.58615235     1.99207979    -0.19174749
H     -0.90018516     1.67746212    -1.08040730
H     -0.92153779     1.70302327     0.69638275
H      0.53809329    -0.37061113     0.72880960
H     -0.97633982    -0.66257400    -0.09208566
H      1.20806472    -3.63718537    -0.12282220
H     -0.39084961    -3.11626612    -0.85274587
H      2.31053956    -3.30046927    -2.39868302
H     -0.54162832    -2.44336030    -3.26438396
H      0.90199557    -2.09244113    -4.21511868
H      0.39855139    -3.77856180    -3.95924623
      17
Molecule      13600 -1605.74151036   CN1CC1C(=O)CO
C     -0.66422358     1.20008124     0.28389531
N      0.02326983    -0.08308014     0.15180902
C      1.32753807    -0.10814367    -0.45491597
C      1.18040631    -0.40285727     1.01346518
C      1.74375564     0.56813865     1.99053983
O      1.89400490     1.75724794     1.76986177
C      2.13998606     0.01672281     3.35306396
O      2.68280786     1.00902831     4.16668528
H     -0.00009570     2.04968724     0.47636427
H     -1.21196740     1.37418554    -0.64708001
H     -1.39288272     1.12812253     1.09696927
H      1.53143913    -0.93275422    -1.13319960
H      1.80417962     0.83988628    -0.69859418
H      1.19226612    -1.43810941     1.34738561
H      1.24233182    -0.43821688     3.80769091
H      2.85291934    -0.81082544     3.19596394
H      2.62875063     1.82277097     3.63909979
      19
Molecule      13601 -1816.38388892   CNC(=O)C1CC1C
C      0.03090109     1.43893271     0.13851170
N      0.13558460     0.00316494    -0.02245542
C      0.13343717    -0.60454529    -1.24718629
O      0.03392482     0.02410739    -2.29194678
C      0.25975642    -2.09502329    -1.19444824
C     -0.24407202    -2.88931530    -2.38291080
C      1.22859303    -2.82693137    -2.12640793
C      2.17408978    -2.10155754    -3.05772277
H     -0.09346388     1.86666024    -0.85686062
H     -0.83315646     1.70888864     0.75608757
H      0.93307572     1.86051442     0.59711593
H      0.24020738    -0.56929086     0.79804839
H      0.13026024    -2.53996038    -0.21208072
H     -0.78316614    -3.80956127    -2.18777286
H     -0.62819993    -2.28523588    -3.19784314
H      1.65358393    -3.71674026    -1.66749356
H      1.71664619    -1.19183159    -3.44931853
H      3.10011359    -1.82427854    -2.54157877
H      2.44460229    -2.74891444    -3.89929836
      17
Molecule      13602 -1632.03854968   CNC(=O)C1CC1O
C     -0.05512815     1.44888109    -0.16247317
N     -0.11325009    -0.00013577    -0.17210220
C     -1.19320667    -0.70006343     0.26536334
O     -2.19884601    -0.14477297     0.71554645
C     -1.10217958    -2.17807464     0.14767732
C     -1.75710596    -3.00807739     1.25718911
C     -2.42960029    -2.92484989    -0.07028605
O     -3.61079477    -2.23900618    -0.26412599
H      0.76197869     1.80984539     0.47182378
H      0.08291101     1.84727569    -1.17359659
H     -1.00271813     1.81007845     0.23739477
H      0.68086173    -0.51424208    -0.51490475
H     -0.21181533    -2.58176976    -0.32408091
H     -1.25760545    -3.92522910     1.54943647
H     -2.19714449    -2.43473662     2.06594207
H     -2.37192445    -3.79320323    -0.71956360
H     -3.49265288    -1.36608585     0.15580917
      18
Molecule      13603 -1684.46759332   CNC(=O)C1CN1C
C      0.94277709     1.53365665    -0.02659504
N      1.05545500     0.10523510    -0.24299251
C      0.16460398    -0.59760270    -1.00145790
O     -0.78771585    -0.07512543    -1.56302893
C      0.46692792    -2.06995761    -1.08292214
C     -0.65569181    -2.98965831    -1.44703855
N      0.44756456    -2.79544748    -2.36231254
C      0.19982900    -2.08013691    -3.61340479
H      1.79439338     2.07342565    -0.45635549
H      0.02836068     1.86461887    -0.52002974
H      0.88196853     1.76942666     1.04151002
H      1.83213776    -0.38671153     0.16580792
H      1.24038703    -2.42557113    -0.40327009
H     -0.72390234    -3.96635521    -0.97432524
H     -1.60051524    -2.49791527    -1.67003045
H     -0.52851400    -1.26684228    -3.52721556
H      1.14737743    -1.66980763    -3.97754289
H     -0.15454751    -2.81036214    -4.34756541
      18
Molecule      13604 -1688.94550090   CNC(=O)C1NC1C
C     -0.33664757     1.60584228    -0.13534817
N     -0.26666221     0.15947657    -0.18324093
C      0.84525881    -0.50833316    -0.61939668
O      1.84985964     0.06104966    -1.00678815
C      0.70816412    -2.00799087    -0.54574771
N      1.49961597    -2.79673202    -1.50444033
C      1.82665059    -2.89870334    -0.08346079
C      3.17649874    -2.39068414     0.35850684
H     -0.50061905     1.96579935     0.88684310
H      0.61880837     1.98594581    -0.49867574
H     -1.14004222     1.98934798    -0.77442565
H     -1.06583685    -0.37247943     0.11724852
H     -0.29669293    -2.36348493    -0.31871015
H      0.95813966    -3.59827059    -1.81633019
H      1.48481938    -3.79532426     0.43524800
H      3.43010986    -1.47753956    -0.17960033
H      3.17568784    -2.18343180     1.43419936
H      3.94264820    -3.14827447     0.16148743
      17
Molecule      13605 -1629.78265314   CNC(=O)C1OC1C
C      0.10203953     1.41907685    -1.08554766
N      0.25931775    -0.00600777    -0.87923233
C      0.35398412    -0.56181720     0.35658291
O      0.35739219     0.05597214     1.40727105
C      0.44706005    -2.07092320     0.35266177
O      0.42699156    -2.74678157    -0.91075049
C      1.63205626    -2.80660414    -0.13292315
C      2.86977537    -2.15817873    -0.69258895
H     -0.86488440     1.65173598    -1.54559258
H      0.15381057     1.89829345    -0.10684752
H      0.89724653     1.81909327    -1.72382047
H      0.19854431    -0.64758987    -1.65519130
H     -0.15220321    -2.52615496     1.13945165
H      1.79428700    -3.78746546     0.31715105
H      2.65969740    -1.15973765    -1.07974607
H      3.63248994    -2.07628625     0.08859611
H      3.28207500    -2.76908419    -1.50226463
      18
Molecule      13606 -1693.49870960   CNC(=O)N1CC1C
C     -0.12837353     1.28208956    -0.15916685
N      0.12438310    -0.14325284    -0.08484451
C      0.76674029    -0.80436639    -1.10124150
O      1.01951002    -0.30917845    -2.18321656
N      1.16179076    -2.10515763    -0.74464035
C      0.24925364    -3.14102147    -0.27598842
C      0.94398853    -3.25693531    -1.60045529
C      0.16881046    -3.15286400    -2.89293870
H      0.62705395     1.86955232     0.37887605
H     -0.09992211     1.56578894    -1.21158340
H     -1.11437904     1.51858824     0.25282705
H      0.13592407    -0.57919144     0.82279074
H      0.58247891    -3.71822872     0.58315843
H     -0.81660843    -2.92134921    -0.29702436
H      1.81032328    -3.91554567    -1.64616935
H     -0.73737668    -2.55346171    -2.77231117
H      0.77404929    -2.68045616    -3.67007024
H     -0.12060617    -4.15368130    -3.23028020
      18
Molecule      13607 -1750.59830623   COC(=O)C1CC1C
C      0.23079429     1.37840758     0.18006196
O      0.35484017    -0.04257354     0.05688760
C      0.32389252    -0.51572241    -1.20901213
O      0.20072140     0.19873469    -2.17781851
C      0.45729456    -1.99270426    -1.21698984
C     -0.10680149    -2.75525573    -2.40323575
C      1.37502183    -2.68522922    -2.23062965
C      2.25820556    -1.92203378    -3.19175524
H      1.05249728     1.88487632    -0.33295152
H     -0.71326598     1.72347432    -0.24939238
H      0.26259938     1.58766074     1.24955257
H      0.39184997    -2.44784905    -0.23684361
H     -0.62834366    -3.68326958    -2.19822340
H     -0.54445631    -2.13803374    -3.18057104
H      1.83557495    -3.57977476    -1.81868632
H      1.76850840    -1.01258014    -3.54346939
H      3.20441581    -1.63910951    -2.71763469
H      2.49528828    -2.54670619    -4.05991947
      16
Molecule      13608 -1565.06760160   COC(=O)C1CC1O
C      0.18183473     1.37035052     0.06443009
O      0.20005136    -0.06333819     0.01054784
C      0.41429774    -0.59414820    -1.20320763
O      0.57325229     0.08243906    -2.20523090
C      0.46261466    -2.06545707    -1.17224589
C     -0.09758872    -2.80917797    -2.39274440
C      1.37709020    -2.73317324    -2.22051108
O      2.18724375    -1.98323081    -3.04786471
H      1.14052001     1.77973334    -0.26304525
H     -0.60876515     1.76960724    -0.57532183
H     -0.00570157     1.62303275     1.10776094
H      0.36466123    -2.52183244    -0.19599776
H     -0.61432269    -3.74251671    -2.19959488
H     -0.53695815    -2.18137783    -3.16058084
H      1.89531861    -3.62163532    -1.87431401
H      1.76641301    -1.11264815    -3.14931526
      17
Molecule      13609 -1618.01434056   COC(=O)C1CN1C
C     -0.45204260     1.43268696     0.66059988
O     -0.36239945     0.03219943     0.94998098
C      0.82227851    -0.54172127     0.65621308
O      1.76203434     0.06586112     0.19777825
C      0.78151536    -1.99860859     0.98237149
C      1.69605415    -2.90589904     0.21245789
N      1.91697612    -2.68313885     1.62057472
C      3.10147375    -1.93495580     2.03619247
H     -0.26639191     1.61995974    -0.40004940
H     -1.46644981     1.72673171     0.92973672
H      0.27827758     1.99482892     1.24810143
H     -0.19125969    -2.35288528     1.30717111
H      1.34267279    -3.89356931    -0.07269714
H      2.35835266    -2.41384673    -0.49791300
H      3.39219880    -1.13343448     1.34846194
H      2.91634255    -1.50320919     3.02476332
H      3.92591822    -2.64852843     2.12847316
      17
Molecule      13610 -1622.91518951   COC(=O)C1NC1C
C     -0.06158209     1.52191045     0.65328006
O     -0.10809073     0.22040681     1.25143506
C      0.78807224    -0.65843832     0.77005350
O      1.58183127    -0.39732952    -0.10232358
C      0.71142167    -2.00934205     1.40849918
N      0.08307318    -2.16577370     2.73081193
C     -0.54805931    -2.81211569     1.58359490
C     -1.92515368    -2.34559013     1.18092718
H     -0.26144199     1.46257219    -0.41967641
H     -0.83300754     2.10514931     1.15585099
H      0.92085013     1.97692392     0.80113921
H      1.60907971    -2.57835453     1.18342652
H      0.61610082    -2.82989462     3.28558246
H     -0.38839139    -3.88502103     1.47309287
H     -2.02536983    -1.26877572     1.31700743
H     -2.12548201    -2.59351527     0.13305201
H     -2.68243074    -2.84435346     1.79520391
      16
Molecule      13611 -1560.35877054   COC(=O)C1OC1C
C     -0.17290722     1.60851319     0.54433761
O     -0.15789272     0.17727804     0.62845758
C     -0.91742247    -0.45985548    -0.28504346
O     -1.58578390     0.09751004    -1.11755331
C     -0.77854732    -1.94296993    -0.10022320
O     -1.84368400    -2.74758335    -0.59152512
C     -0.59058928    -2.85589046    -1.25632679
C     -0.51535502    -2.41050362    -2.69214720
H      0.48893919     1.95925268     1.33589707
H      0.18708065     1.94037966    -0.43276503
H     -1.18582668     1.99057131     0.69322261
H     -0.37240581    -2.23620978     0.86584201
H     -0.05522167    -3.77974967    -1.02534557
H     -1.04119984    -1.46639928    -2.83492696
H      0.53036679    -2.29568732    -2.99700856
H     -0.96921759    -3.17057658    -3.33652524
      17
Molecule      13612 -1627.30022568   COC(=O)N1CC1C
C      0.27435921     1.16125403    -0.08831144
O      0.00821884    -0.22894935     0.11915906
C      0.58630857    -0.75428523     1.22317072
O      1.30720658    -0.14216015     1.97490101
N      0.16795082    -2.05932000     1.41014741
C      0.21518345    -3.10825122     0.41025309
C      1.06729010    -3.17458302     1.64649406
C      2.56429098    -2.99409212     1.57067826
H      1.34690081     1.34106011    -0.19872690
H     -0.25290596     1.42908582    -1.00440353
H     -0.09489368     1.75597780     0.75123433
H     -0.68117377    -3.71580960     0.32030914
H      0.71381096    -2.88362607    -0.52936274
H      0.72719990    -3.82896716     2.44756733
H      2.85347775    -2.41225790     0.69072217
H      2.93645129    -2.46796620     2.45367573
H      3.05448517    -3.97108820     1.51283886
      16
Molecule      13613 -1553.14241165   OCC(=O)C1CC1O
O      0.07431125     1.35895090    -0.06155258
C      0.02231139    -0.03362661    -0.02005894
C     -1.40834535    -0.54163290     0.05344307
O     -2.32248300     0.27904240     0.06738408
C     -1.64095858    -1.98782950     0.06542262
C     -2.87206153    -2.51393846     0.82141603
C     -2.93037138    -2.47834307    -0.65711564
O     -3.72719705    -1.60102404    -1.35631675
H     -0.85210449     1.64788616    -0.03982315
H      0.49559907    -0.48331438    -0.90978153
H      0.56989837    -0.43095542     0.85144997
H     -0.76164811    -2.62089739     0.02147883
H     -2.75524613    -3.46465334     1.32928195
H     -3.43940702    -1.76156737     1.35942711
H     -2.81668639    -3.41182079    -1.19849539
H     -3.65952171    -0.73433733    -0.92168429
      22
Molecule      13614 -2032.78931444   CC(CO)C1CC1C
C     -0.54821377     1.06868432     1.15441044
C     -1.13934977    -0.06931601     0.31173930
C     -2.58107492     0.25055708    -0.11732490
O     -3.45371159     0.51308371     0.97259655
C     -0.28275750    -0.36015423    -0.90815539
C      0.97556774    -1.19080828    -0.81024397
C     -0.20821731    -1.71188855    -1.58946566
C     -0.97498299    -2.92902111    -1.11728936
H      0.43648952     0.79899785     1.54743596
H     -0.42932877     1.97549800     0.54918062
H     -1.20930309     1.31110544     1.99004991
H     -1.17800272    -0.97291306     0.93774930
H     -2.58918320     1.16387628    -0.72463642
H     -2.96897742    -0.56255302    -0.74951862
H     -3.52770788    -0.29608980     1.48868140
H     -0.21883133     0.49000621    -1.58596001
H      1.86399096    -0.86942515    -1.34305778
H      1.18275691    -1.66315314     0.14624932
H     -0.10639629    -1.66302670    -2.67102521
H     -1.03204025    -2.98114917    -0.02599658
H     -1.99973951    -2.93732183    -1.50621165
H     -0.48583174    -3.84818225    -1.45878271
      20
Molecule      13615 -1845.84922355   CC(CO)C1CC1O
C     -0.23353144     1.42626227     0.04956446
C      0.09921095    -0.05967587    -0.12821781
C      0.94423123    -0.29906451    -1.39097476
O      0.31702084     0.16486843    -2.57904214
C      0.81183915    -0.62749608     1.08592804
C      0.02371484    -1.08913563     2.29809901
C      0.72931322    -2.08994825     1.41725897
O     -0.01733152    -2.89142691     0.54414285
H      0.67487449     2.00769376     0.24917102
H     -0.68960673     1.82487392    -0.85994043
H     -0.92003704     1.58278516     0.88726061
H     -0.83508978    -0.62162699    -0.25832042
H      1.88603782     0.25916703    -1.31961683
H      1.19501506    -1.36663241    -1.46393341
H     -0.45745083    -0.38657510    -2.72971779
H      1.77083424    -0.15807563     1.29673918
H      0.41024714    -0.89589758     3.29297620
H     -1.05817500    -1.05119135     2.21507982
H      1.62470941    -2.56882798     1.81352226
H     -0.48391854    -3.54941370     1.06961116
      21
Molecule      13616 -1902.06779687   CC(CO)C1CN1C
C      0.36065356     1.74463019    -0.11498591
C      0.02352566     0.25129689     0.00671215
C      0.51909488    -0.52820430    -1.21523892
O     -0.13138250    -0.01359896    -2.36817853
C      0.62775954    -0.32683006     1.27516921
C     -0.04755122    -0.17959949     2.59632997
N      0.11101556    -1.49725777     1.99271264
C     -1.09423484    -2.17331682     1.53685301
H      1.44590991     1.90161461    -0.08919074
H     -0.01561175     2.14433698    -1.05887112
H     -0.07792582     2.31428907     0.70951199
H     -1.06679827     0.14658088     0.03576009
H      1.61437278    -0.42172272    -1.29352637
H      0.30354186    -1.59979500    -1.08549931
H      0.21719956    -0.46905114    -3.13957418
H      1.71910787    -0.30017407     1.27310973
H      0.52101071     0.00871617     3.50375787
H     -1.04399252     0.26395177     2.58787302
H     -1.88304659    -1.50761860     1.15305674
H     -0.83765884    -2.89070435     0.75031358
H     -1.51409337    -2.73447439     2.37814232
      20
Molecule      13617 -1847.65770584   CC(CO)C1OC1C
C      1.54870612     2.66342263     0.47383271
C      0.70852388     1.37809379     0.46550660
C      0.76311854     0.65779569    -0.89286370
O      0.27151673     1.44283610    -1.96630285
C      1.18133056     0.44130525     1.55729288
O      0.90059717     0.80911332     2.91299246
C      0.31202060    -0.39506020     2.40482020
C     -1.19198414    -0.45325904     2.32090860
H      2.60238379     2.45092826     0.25339574
H      1.18097302     3.38205962    -0.26554617
H      1.50181381     3.14320580     1.45493557
H     -0.33508344     1.65005108     0.65324844
H      1.79279310     0.31456529    -1.08971646
H      0.12740328    -0.23351237    -0.86291994
H      0.89864363     2.15406581    -2.12654031
H      2.20634856     0.08501364     1.41416194
H      0.76781957    -1.29996194     2.81417369
H     -1.61510324     0.46297521     1.90523273
H     -1.50711419    -1.29907946     1.70006303
H     -1.61678534    -0.59732097     3.31991731
      21
Molecule      13618 -1907.90614497   CC(CO)N1CC1C
C      2.23919802     1.48806005     0.26607393
C      1.42751404     0.20355243     0.44514581
C      0.02552475     0.49259097     1.00686214
O     -0.73467034     1.28441351     0.11720804
N      1.22098905    -0.42676689    -0.86469504
C      2.32934552    -1.10686245    -1.52176071
C      1.16161739    -1.88570768    -1.01723575
C      1.31064541    -2.86118005     0.13050267
H      3.20641109     1.28306789    -0.20207653
H      1.69032896     2.19647491    -0.35865184
H      2.42420716     1.95719626     1.23731064
H      1.95593576    -0.45576260     1.15200762
H     -0.48087542    -0.46356896     1.22131800
H      0.10408248     1.04235593     1.95134305
H     -0.55801627     0.90892749    -0.75705641
H      2.46185608    -0.90262718    -2.58140996
H      3.25976751    -1.21373583    -0.96407325
H      0.41316429    -2.19048055    -1.74773858
H      2.14015130    -2.60682295     0.79449893
H      0.39629604    -2.91621966     0.73120566
H      1.50448700    -3.86295886    -0.26724774
      20
Molecule      13619 -1848.94472776   CC1CC1C(O)CO
C      0.08090916     1.58970128    -0.15542293
C      0.02430452     0.08749895     0.02246490
C      1.25337087    -0.77034122    -0.13431110
C      0.61461729    -0.61058699     1.22915968
C      1.31595680     0.14156919     2.33233246
O      0.40253020     0.89075461     3.15317460
C      2.14165013    -0.77661731     3.23979158
O      2.71276617    -0.05025934     4.30502410
H      1.04983381     2.00016542     0.14173751
H     -0.07988230     1.85838920    -1.20503862
H     -0.68490438     2.09010788     0.44561347
H     -0.89818581    -0.35928103    -0.34037753
H      1.17445180    -1.72916338    -0.63447207
H      2.19816153    -0.26132778    -0.30133046
H      0.05622153    -1.47490432     1.58810203
H      1.98782339     0.89991259     1.91754301
H     -0.34005589     0.31228413     3.36196435
H      1.49163083    -1.59233494     3.60883713
H      2.95670434    -1.23974764     2.67341796
H      2.01913916     0.55997543     4.58959718
      19
Molecule      13620 -1725.93467406   CC1NC1C(O)CO
C      1.02045980     1.62836471    -0.01520632
C      0.44940077     0.23331304     0.06610025
N      1.37211215    -0.84491113     0.47100151
C      0.23493264    -0.48643147     1.35244625
C      0.51837761     0.09591345     2.74630230
O     -0.46890009    -0.35133640     3.66985238
C      1.92842669    -0.22673643     3.27070697
O      2.95719122     0.29403858     2.46123717
H      1.75215484     1.79491449     0.77873880
H      1.52002479     1.78258600    -0.97736972
H      0.22531840     2.37641069     0.07463796
H     -0.25282718    -0.01703483    -0.72768472
H      1.18961290    -1.70707274    -0.03272565
H     -0.60289058    -1.18120666     1.37200267
H      0.40296866     1.18422181     2.71961076
H     -0.29854202    -1.28251918     3.85326063
H      2.03305412     0.21255172     4.26793280
H      2.01418744    -1.32391512     3.38488372
H      2.83991421    -0.14155530     1.59918708
      18
Molecule      13621 -1663.18247214   CC1OC1C(O)CO
C      0.34517748     1.62270805    -0.37159105
C      0.14936315     0.16162009    -0.06323380
O      1.31887410    -0.66266316     0.04868233
C      0.49320759    -0.49661077     1.20681486
C      1.12695742     0.19052110     2.39307512
O      0.09350071     0.53865590     3.29533088
C      2.13252654    -0.73260877     3.09071191
O      2.54546979    -0.16311161     4.33164756
H      1.15098738     2.06292163     0.21866028
H      0.59217331     1.75251002    -1.43045402
H     -0.57750229     2.17698631    -0.17041137
H     -0.65028781    -0.31160913    -0.63717933
H     -0.08322444    -1.38195592     1.48454894
H      1.66905919     1.08855140     2.05179353
H      0.52036027     0.59666959     4.16135789
H      1.64480174    -1.67829995     3.34944109
H      2.98182624    -0.94807312     2.43050992
H      3.14130473     0.56902956     4.13921841
      24
Molecule      13622 -2220.55332527   CCC(C)C1CC1C
C      0.67275498     1.78435741    -3.59344916
C      1.05623831     0.55966404    -2.75680579
C      0.26216424    -0.72237987    -3.07953865
C      0.51354886    -1.22197630    -4.51121973
C      0.59718545    -1.80987230    -2.07123780
C     -0.02943931    -1.83594168    -0.69699325
C     -0.34784509    -2.92956564    -1.69021210
C     -1.74197910    -3.07886865    -2.26148256
H      0.88870486     1.64184713    -4.65684480
H     -0.39626830     2.00820566    -3.49965555
H      1.22538503     2.67025288    -3.26454153
H      2.12874915     0.35302323    -2.87886088
H      0.91294568     0.79267415    -1.69472211
H     -0.80476095    -0.47678384    -2.98653326
H     -0.05720743    -2.13308272    -4.71403174
H      0.23048185    -0.47760713    -5.26118684
H      1.57502377    -1.45620770    -4.65872295
H      1.64663955    -2.10032819    -2.10448079
H      0.58795012    -2.06313637     0.16555366
H     -0.81360374    -1.11020203    -0.49787181
H      0.14008051    -3.88242886    -1.49809766
H     -2.37781048    -3.65464791    -1.57945963
H     -2.22816145    -2.11160277    -2.41764617
H     -1.73066079    -3.60412678    -3.22337125
      22
Molecule      13623 -2033.31955994   CCC(C)C1CC1O
C      0.00890256     1.54907680     0.17644555
C     -0.10002627     0.02188438     0.12220833
C     -1.50699947    -0.51109748    -0.20996831
C     -1.97578722    -0.12077247    -1.62045147
C     -1.55167143    -2.02178609    -0.04535693
C     -1.74733541    -2.64802004     1.32278663
C     -2.83462661    -2.72916428     0.27853643
O     -3.97985259    -1.93350738     0.40752510
H      1.01290587     1.85883373     0.48388191
H     -0.19188610     2.01071800    -0.79518576
H     -0.70267623     1.96973446     0.89625344
H      0.61506200    -0.37078187    -0.61447289
H      0.20620795    -0.39271440     1.09065421
H     -2.21475670    -0.07898929     0.50822839
H     -2.98491438    -0.49951912    -1.80360195
H     -1.99496595     0.96443742    -1.75702733
H     -1.31042986    -0.54064673    -2.38515272
H     -0.88797893    -2.55825922    -0.72118547
H     -1.19991088    -3.54673877     1.58642683
H     -1.92290162    -1.96411005     2.14781576
H     -3.01028306    -3.69663347    -0.19246119
H     -4.50931733    -2.28897754     1.12856397
      23
Molecule      13624 -2090.16376021   CCC(C)C1CN1C
C      0.68677768     1.46238353    -4.13545181
C      1.07372411     0.31817235    -3.19313632
C      0.14317701    -0.91095985    -3.25157596
C      0.15592513    -1.59147538    -4.63001768
C      0.55307979    -1.90012833    -2.17068737
C      0.09885031    -1.75305161    -0.75786490
N     -0.33910337    -2.88986195    -1.56007911
C     -1.74553060    -2.94908859    -1.92601423
H      0.75778001     1.17208097    -5.18806215
H     -0.34096248     1.79600614    -3.95148547
H      1.34509372     2.32462322    -3.98984190
H      2.10188143    -0.00337593    -3.40954934
H      1.08482788     0.69223354    -2.16224096
H     -0.87636899    -0.56030758    -3.04618599
H      1.16709587    -1.93221143    -4.88325564
H     -0.50039901    -2.46644537    -4.64555629
H     -0.17608448    -0.91378088    -5.42147982
H      1.55550883    -2.30218512    -2.33015023
H      0.75858444    -1.97563020     0.07735819
H     -0.62924946    -0.96517429    -0.55956542
H     -2.29141110    -3.44931209    -1.11921855
H     -2.22401036    -1.97135016    -2.09468119
H     -1.86433998    -3.55061105    -2.83312009
      22
Molecule      13625 -2036.45710729   CCC(C)C1OC1C
C      1.31397955     1.15691182    -0.72312373
C      0.83537481    -0.29781122    -0.73543356
C     -0.49662537    -0.54042743     0.00306931
C     -1.69049937     0.16186360    -0.66113778
C     -0.76303239    -2.03001567     0.08214101
O      0.07813344    -2.81452586     0.93606511
C     -1.32023373    -2.74405347     1.24470531
C     -1.71247372    -2.10712852     2.55359852
H      2.28950199     1.24926582    -1.21069397
H      0.62231167     1.82333136    -1.24780491
H      1.42064546     1.52874258     0.30234157
H      0.73690576    -0.64506905    -1.77342223
H      1.59691891    -0.93329256    -0.26945324
H     -0.38439242    -0.15475004     1.02326562
H     -2.61781025    -0.02902586    -0.11141143
H     -1.54672520     1.24466425    -0.70297095
H     -1.83311059    -0.19438371    -1.68845371
H     -0.93250110    -2.49139453    -0.89614441
H     -1.85383627    -3.67309777     1.02882673
H     -1.17085965    -1.17699179     2.73514859
H     -2.78748111    -1.89612737     2.56822599
H     -1.49615915    -2.78994704     3.38206985
      22
Molecule      13626 -2035.68401562   CCC(O)C1CC1C
C      0.05937706     1.55723047     0.08773337
C     -0.03105679     0.03113216     0.14690189
C     -1.44822129    -0.50148264    -0.11139896
O     -1.94676866    -0.06094468    -1.37823651
C     -1.51255559    -2.00904825     0.01762484
C     -1.84433634    -2.67123992     1.33680208
C     -2.81696176    -2.75343651     0.18554228
C     -4.15646681    -2.04977685     0.23110549
H      1.09053602     1.90024944     0.21569561
H     -0.31262851     1.92560769    -0.87175037
H     -0.54575888     2.01813207     0.87660827
H      0.64724839    -0.41308342    -0.59667817
H      0.30681550    -0.33583592     1.12384580
H     -2.12818013    -0.04257809     0.61601813
H     -1.44026439    -0.51582119    -2.06032718
H     -0.75954326    -2.51806946    -0.58416230
H     -1.29103431    -3.55606541     1.63221441
H     -2.10977124    -2.02073152     2.16555831
H     -2.85005132    -3.71531186    -0.32075845
H     -4.11649483    -1.13179701     0.82406105
H     -4.49444240    -1.77523453    -0.77310411
H     -4.91626888    -2.69687778     0.68297831
      20
Molecule      13627 -1850.28759802   CCC(O)C1CC1O
C     -0.01269359     1.54633273    -0.01607651
C     -0.03435272     0.01694688     0.02238169
C     -1.44753063    -0.57096674     0.03015463
O     -2.19854843    -0.14894818    -1.12957798
C     -1.45453747    -2.08326629     0.14491334
C     -1.90812503    -2.76107005     1.42604047
C     -2.79792411    -2.76749854     0.21638216
O     -3.94294916    -1.97024882     0.23980760
H      1.01183087     1.92661240    -0.06643340
H     -0.56241974     1.91852820    -0.88449945
H     -0.48238568     1.96818699     0.87925961
H      0.50901029    -0.38960455    -0.84332565
H      0.49292068    -0.35211650     0.91078787
H     -2.01214090    -0.14205863     0.86413406
H     -1.78579815    -0.55057537    -1.90304656
H     -0.67569255    -2.58560244    -0.42600200
H     -1.42165837    -3.68327507     1.72378155
H     -2.21417380    -2.11909903     2.24515874
H     -2.91295853    -3.71110636    -0.31699891
H     -3.81744446    -1.29545453    -0.44302652
      21
Molecule      13628 -1905.35531898   CCC(O)C1CN1C
C      3.83166767     0.68173267    -0.35933218
C      3.00086091    -0.60281683    -0.32616958
C      2.34755570    -0.86159704     1.03904792
O      1.52492002     0.23447073     1.44693889
C      1.55770162    -2.15576912     1.03115179
C      2.16686598    -3.44642687     1.46839118
N      1.10254907    -2.82727891     2.24529157
C      1.44023015    -2.26985366     3.54889458
H      4.67824757     0.62092108     0.33363793
H      4.23230503     0.86874956    -1.36004670
H      3.22286104     1.53964957    -0.06303287
H      2.20898759    -0.55594105    -1.08809410
H      3.62242277    -1.46839106    -0.58622920
H      3.13355396    -0.90709912     1.80051779
H      0.76517256     0.26395942     0.85397419
H      0.81717272    -2.19263984     0.22794193
H      1.92300295    -4.37908275     0.96588250
H      3.18084824    -3.40033432     1.86780954
H      2.48958470    -1.95326548     3.65322337
H      0.80462616    -1.40254636     3.74483467
H      1.24375275    -3.02990734     4.31168301
      21
Molecule      13629 -1912.55850018   CCC(O)C1NC1C
C      0.00474684     1.56004008     0.16962808
C     -0.11796095     0.03625158     0.23294037
C     -1.51686640    -0.47354019    -0.13373822
O     -1.91258592    -0.06197468    -1.44321161
C     -1.61149808    -1.97949093     0.00788890
N     -1.87813068    -2.51063777     1.35599667
C     -2.87315559    -2.71523153     0.28554489
C     -4.22442747    -2.06233262     0.44899150
H      1.02748835     1.88571917     0.38207916
H     -0.27737071     1.92823394    -0.82031899
H     -0.65679915     2.03690234     0.90119898
H      0.61330606    -0.42724326    -0.44706653
H      0.12321622    -0.32797726     1.23862186
H     -2.24556544    -0.00903975     0.53779201
H     -1.29108836    -0.44752843    -2.07106452
H     -0.87535809    -2.51371746    -0.59800037
H     -1.34289881    -3.35830101     1.52117021
H     -2.91779686    -3.71604218    -0.14431200
H     -4.14399666    -1.10090245     0.95988533
H     -4.69335382    -1.89652193    -0.52630530
H     -4.88754215    -2.69971412     1.04366877
      20
Molecule      13630 -1850.13134816   CCC(O)C1OC1C
C     -0.19775992     1.51696199    -0.03282306
C     -0.10188474    -0.00186314    -0.19079368
C      1.06140979    -0.44110573    -1.08733917
O      2.32545935    -0.00351582    -0.59229103
C      1.07340169    -1.94717776    -1.26885567
O      0.01368595    -2.52509036    -2.03611795
C      1.35698639    -2.64887697    -2.53026717
C      1.68376279    -1.98391165    -3.84172166
H      0.73971893     1.92780597     0.35193709
H     -0.39932113     1.99926039    -0.99562021
H     -1.00299957     1.79337975     0.65410034
H      0.01770892    -0.47727465     0.79470114
H     -1.02788536    -0.40689163    -0.61463807
H      0.95743027     0.04415378    -2.06270813
H      2.41752788    -0.33328012     0.30895649
H      1.29106781    -2.48781412    -0.34091822
H      1.75368202    -3.66215886    -2.43374506
H      1.25487312    -0.98263394    -3.91090859
H      2.76893483    -1.90856158    -3.96824033
H      1.28837289    -2.57788344    -4.67235465
      19
Molecule      13631 -1718.17426445   CN1CC1C(O)CO
C     -0.78494230     1.24152952     0.39509517
N     -0.20890406    -0.09419431     0.29769480
C      1.03087388    -0.25079632    -0.44615564
C      1.01062285    -0.41142291     1.03874146
C      1.71243470     0.57277333     1.94387634
O      0.98399286     0.78641676     3.16406157
C      3.13685638     0.12573136     2.29222763
O      3.72305977     1.00672234     3.22366714
H     -0.05438420     2.06108862     0.31649941
H     -1.51217645     1.36296329    -0.41352544
H     -1.30528779     1.34106134     1.35131958
H      1.10159433    -1.11840154    -1.09689099
H      1.50802886     0.64882289    -0.83617431
H      1.00727697    -1.42899664     1.43696451
H      1.76915492     1.56301141     1.48295955
H      0.72069776    -0.07753708     3.50340184
H      3.10428943    -0.90978062     2.67927900
H      3.76459175     0.11989591     1.39482956
H      3.01970150     1.21113340     3.85447720
      22
Molecule      13632 -2028.37290280   COC(C)C1CC1C
C     -0.11841792     1.51505071    -0.17900233
O     -0.07626527     0.14326693     0.13786630
C     -1.31601751    -0.54258404    -0.01166038
C     -1.61186487    -0.83460446    -1.48872311
C     -1.27150812    -1.83639565     0.78835477
C      0.03281799    -2.48987227     1.17987616
C     -0.88599351    -1.94282215     2.24757474
C     -0.49403710    -0.75564015     3.10119958
H      0.86622712     1.92833680     0.05414094
H     -0.32744193     1.69850838    -1.24267346
H     -0.87609226     2.04717297     0.41731374
H     -2.12013522     0.09966747     0.38915395
H     -2.58192183    -1.33069009    -1.59395521
H     -1.64482023     0.08270824    -2.08330135
H     -0.83984277    -1.48995505    -1.90304620
H     -2.06391580    -2.51466144     0.48180292
H      0.13614814    -3.56373899     1.06671929
H      0.93233789    -1.92170480     0.97347847
H     -1.45255365    -2.69633850     2.79108870
H      0.09923504    -0.03985822     2.53082404
H     -1.37818741    -0.23388701     3.48684897
H      0.09629667    -1.08129904     3.96528180
      20
Molecule      13633 -1842.68155575   COC(C)C1CC1O
C      0.04450915     1.51389079     0.14532920
O      0.42430797     0.16638209    -0.05044130
C      0.76672688    -0.54869112     1.14540501
C     -0.46617621    -0.82343813     2.01159636
C      1.46074571    -1.83973578     0.74744676
C      1.04694906    -2.60542689    -0.50190763
C      2.39665066    -1.93449284    -0.43189597
O      2.72251896    -0.83408324    -1.22135472
H      0.80334036     2.06766531     0.71760578
H     -0.05205346     1.96500653    -0.84506099
H     -0.91878853     1.60195020     0.66351155
H      1.47728303     0.07124889     1.71887148
H     -0.17580898    -1.38544911     2.90452792
H     -0.94702364     0.09942825     2.34770796
H     -1.19517212    -1.41659415     1.45192544
H      1.72581111    -2.43600893     1.61692726
H      0.97890321    -3.68740322    -0.45851255
H      0.30785976    -2.12704255    -1.13540548
H      3.26512608    -2.57629411    -0.31670038
H      1.97839318    -0.21982040    -1.14565108
      21
Molecule      13634 -1897.87917117   COC(C)C1CN1C
C     -0.49651401     1.52175323     0.12876318
O     -0.50508760     0.15884473     0.49067576
C     -1.44007104    -0.64085869    -0.22474380
C     -0.92904359    -0.97582496    -1.63213594
C     -1.71304874    -1.92594540     0.54813401
C     -0.87086333    -2.35239137     1.70223193
N     -2.26955277    -1.98525452     1.89822600
C     -2.56637526    -0.75389436     2.62058463
H      0.20202725     2.02648923     0.80067666
H     -0.16036732     1.68229989    -0.90528243
H     -1.49171025     1.97858598     0.24347477
H     -2.38588032    -0.07781280    -0.31644748
H     -1.67148938    -1.56165965    -2.18257591
H     -0.72870155    -0.06967708    -2.21002276
H     -0.00430890    -1.55721980    -1.56796672
H     -2.11957917    -2.70143998    -0.10042677
H     -0.62765960    -3.40194566     1.85072788
H     -0.10903538    -1.64820355     2.02654369
H     -1.82146699     0.03961294     2.48410444
H     -3.54385310    -0.37761792     2.29897603
H     -2.63749126    -0.98894189     3.68762457
      21
Molecule      13635 -1902.90803205   COC(C)C1NC1C
C     -1.29135659     1.91752730    -0.39339459
O     -1.14314202     0.87436236     0.53994403
C     -1.26805345    -0.43472243    -0.00849373
C     -0.07420075    -0.83147160    -0.87940666
C     -1.57649139    -1.33148597     1.18166942
N     -1.28126890    -2.76804722     1.10025733
C     -0.63179659    -1.96069847     2.14822367
C      0.87556562    -1.86074933     2.15293835
H     -1.28998897     2.85534128     0.16851767
H     -0.47238947     1.95132734    -1.12664301
H     -2.24210618     1.83822754    -0.94532578
H     -2.16967579    -0.45925316    -0.64792880
H     -0.08228633    -1.91055604    -1.04822491
H     -0.11800394    -0.33026716    -1.85044374
H      0.86584058    -0.55269053    -0.39766134
H     -2.53099266    -1.04873295     1.62576676
H     -2.04717620    -3.32004749     1.47448433
H     -1.05186254    -2.05650422     3.15030907
H      1.29046162    -1.97608636     1.15209659
H      1.19896973    -0.89607555     2.55787622
H      1.30165703    -2.64963231     2.78277720
      20
Molecule      13636 -1840.86930840   COC(C)C1OC1C
C      0.52056670     1.84769086    -0.52186771
O     -0.14507092     0.66141176    -0.88825701
C      0.71505946    -0.43581677    -1.18531904
C      1.33173310    -1.07162872     0.06277364
C     -0.08739752    -1.42924436    -2.02880027
O     -0.33982895    -2.73450868    -1.49629583
C     -1.46016542    -1.87287970    -1.72894579
C     -2.28452876    -1.44387479    -0.54307818
H      1.04319838     1.76416060     0.44181038
H      1.25446722     2.15209326    -1.28515663
H     -0.24001648     2.62787356    -0.43539490
H      1.53509997    -0.06139065    -1.82070159
H      0.56236723    -1.46743697     0.72804967
H      1.98093526    -1.90324429    -0.22521154
H      1.93616115    -0.34370679     0.61103419
H      0.20560285    -1.44793188    -3.07960820
H     -2.05580191    -2.17774653    -2.59320471
H     -1.66770251    -1.07500411     0.27513058
H     -2.96477543    -0.63882869    -0.83843785
H     -2.88870889    -2.28535350    -0.18661474
      18
Molecule      13637 -1663.32868184   OCC(O)C1CC1O
O      0.10286141     1.42639454     0.00317715
C      0.09490218     0.01743176     0.08642735
C     -1.32840198    -0.52816272     0.01312526
O     -1.85691755    -0.03751450    -1.21973453
C     -1.38084979    -2.04294599     0.07182898
C     -1.87102968    -2.73046862     1.33411853
C     -2.72884094    -2.69888278     0.09687672
O     -3.82404193    -1.82252996     0.02103604
H     -0.48991690     1.63830733    -0.72895595
H      0.68982877    -0.43835050    -0.72326832
H      0.55438365    -0.26125233     1.04033638
H     -1.90166487    -0.10828842     0.85120809
H     -2.79399341    -0.26561204    -1.22162876
H     -0.61427676    -2.54853139    -0.50889778
H     -1.42428205    -3.67255304     1.63219401
H     -2.16601060    -2.08632903     2.15648556
H     -2.85695143    -3.62590455    -0.45993949
H     -4.53066288    -2.15670650     0.58248505
      20
Molecule      13638 -1943.72187543   CC#CCC1CC1C
C     -0.06518407     1.44378632    -0.31376049
C     -0.03737833     0.01320178    -0.04285879
C     -0.00704051    -1.16981168     0.17946818
C      0.00250345    -2.60571365     0.45227643
C     -1.36027570    -3.25335577     0.23856523
C     -1.78217519    -3.74062136    -1.12497064
C     -1.52752719    -4.73517912    -0.01553609
C     -0.36662159    -5.70472549    -0.08093869
H      0.75948048     1.74233108    -0.97082749
H     -0.99973288     1.73878238    -0.80415947
H      0.02107975     2.02822092     0.60922696
H      0.75265126    -3.08977342    -0.18436643
H      0.33262337    -2.77750265     1.48634555
H     -2.14122353    -2.79222972     0.83675947
H     -2.79925927    -3.56267110    -1.45664205
H     -1.04344025    -3.68562915    -1.91960936
H     -2.42002476    -5.16442046     0.43382572
H      0.50253800    -5.27381422    -0.58628180
H     -0.04763358    -6.01935796     0.91937153
H     -0.64859225    -6.60590461    -0.63658547
      18
Molecule      13639 -1756.36386323   CC#CCC1CC1O
C     -0.02256144     1.40546639    -0.32493495
C     -0.04181491    -0.01587877    -0.00830172
C     -0.04922821    -1.19098309     0.25449143
C     -0.08092350    -2.61672921     0.57137747
C     -1.41889146    -3.26692575     0.24679640
C     -1.72470411    -3.70526110    -1.17029406
C     -1.48278655    -4.72907766    -0.08796765
O     -0.27494159    -5.43644315    -0.06258183
H      0.83651379     1.66366845    -0.95448805
H     -0.92772346     1.70656658    -0.86442626
H      0.03843065     2.01731417     0.58220556
H      0.71139082    -3.14562975     0.03115413
H      0.14057538    -2.76191438     1.63730159
H     -2.25372083    -2.87233366     0.81810285
H     -2.72783847    -3.57617528    -1.56175967
H     -0.93143645    -3.57461048    -1.89972161
H     -2.34116265    -5.28992602     0.28221167
H     -0.27238978    -6.04642463    -0.80716853
      19
Molecule      13640 -1813.64292756   CC#CCC1CN1C
C      0.01796733     1.29069407     0.43275184
C     -0.01227755    -0.12047125     0.07476530
C     -0.03055939    -1.28708065    -0.22292001
C     -0.08576769    -2.70305839    -0.57944871
C     -1.41105596    -3.35988185    -0.20558596
C     -1.47324945    -4.81513557     0.11330186
N     -1.73146258    -3.81545406     1.14329346
C     -0.75960599    -3.66899290     2.21641455
H      0.88362924     1.52428033     1.06257597
H      0.07538212     1.92759962    -0.45699163
H     -0.88152641     1.57927307     0.98788692
H      0.05149941    -2.81536939    -1.66354659
H      0.75146601    -3.23926011    -0.11906637
H     -2.26240643    -2.90433328    -0.70906468
H     -2.31980319    -5.42414630    -0.19403656
H     -0.52300881    -5.34971893     0.15121671
H      0.27517603    -3.92712746     1.94036603
H     -0.76962286    -2.63525607     2.57397133
H     -1.05415183    -4.32307773     3.04333282
      19
Molecule      13641 -1821.11091775   CC#CCC1NC1C
C     -0.08778676     1.46848715    -0.26006756
C     -0.03452456     0.03558867    -0.00614864
C      0.02078401    -1.14965181     0.19814975
C      0.05483823    -2.58788187     0.45105450
C     -1.31277878    -3.23716512     0.28933330
N     -1.67140710    -3.71686884    -1.05213350
C     -1.52114092    -4.69097168     0.04372439
C     -0.41398315    -5.71116086    -0.08035508
H      0.71178987     1.78261192    -0.94034061
H     -1.04075606     1.75717668    -0.71763036
H      0.02137166     2.04458309     0.66571992
H      0.76327597    -3.06686298    -0.23258315
H      0.42267804    -2.77481190     1.46951094
H     -2.09170515    -2.73628251     0.86229824
H     -2.65082100    -3.53659964    -1.25234884
H     -2.44163498    -5.09408375     0.46665333
H      0.47703458    -5.28134290    -0.54273611
H     -0.13881434    -6.11087303     0.90197694
H     -0.73741920    -6.55061562    -0.70519562
      18
Molecule      13642 -1758.63670252   CC#CCC1OC1C
C     -0.07153245     1.45372838    -0.30805293
C     -0.01825329     0.03063479    -0.00520373
C      0.03242187    -1.14692351     0.23878516
C      0.05999623    -2.57606208     0.53754746
C     -1.30564669    -3.22628032     0.37706383
O     -1.69014386    -3.63702129    -0.93510761
C     -1.51338118    -4.64988357     0.06404690
C     -0.41835101    -5.66373329    -0.15276532
H      0.66339608     1.72551771    -1.07387465
H     -1.05986852     1.74243090    -0.68259702
H      0.13601787     2.06068083     0.58027053
H      0.78259564    -3.07983319    -0.11220025
H      0.40081363    -2.73251192     1.57084171
H     -2.09612571    -2.71357916     0.92820006
H     -2.45560121    -5.08326050     0.40808018
H      0.51641752    -5.19936197    -0.47231660
H     -0.23248618    -6.22585194     0.76904715
H     -0.71892903    -6.37991467    -0.92463265
      19
Molecule      13643 -1813.49734536   CC#CCN1CC1C
C      0.43115488     0.54246730    -1.09797443
C      0.11503401    -0.56634400    -0.20786759
C     -0.13349586    -1.48277999     0.53495651
C     -0.47632457    -2.56902795     1.45927579
N     -1.37299016    -3.63920387     0.99450428
C     -2.11481796    -3.49925995    -0.25333486
C     -1.01899442    -4.50438072    -0.13380873
C      0.27239209    -4.37959877    -0.91194641
H      1.42828348     0.94538103    -0.88865983
H      0.41729526     0.22753538    -2.14724405
H     -0.28743685     1.36213136    -0.98827427
H      0.44109010    -3.04466521     1.82782391
H     -0.95857088    -2.12404212     2.33933537
H     -3.16008909    -3.79739924    -0.21764490
H     -1.90810325    -2.62412818    -0.86614543
H     -1.31344006    -5.53834696     0.04828387
H      0.51704780    -3.34144034    -1.14277818
H      1.11021375    -4.81190346    -0.35234020
H      0.19188278    -4.93195584    -1.85464028
      16
Molecule      13644 -1669.92192383   CC1CC1C#CC#C
C     -0.11969352     1.50602212    -0.12134869
C      0.01208392     0.00630732    -0.00293409
C      1.32867167    -0.67577364    -0.21512119
C      0.72845944    -0.63410809     1.18887444
C      1.33042894     0.16431059     2.20712552
C      1.83197287     0.82768165     3.08962341
C      2.40027158     1.57571738     4.07220976
C      2.90492644     2.23989104     4.94646475
H      0.77116094     2.01341881     0.25886088
H     -0.25755043     1.79930559    -1.16753554
H     -0.97911522     1.87394762     0.44863124
H     -0.86207915    -0.55222220    -0.32695637
H      1.35637206    -1.63927662    -0.71143271
H      2.19823428    -0.05108172    -0.38683191
H      0.30072864    -1.56731348     1.54494657
H      3.34916752     2.82309363     5.71402552
      15
Molecule      13645 -1583.73475328   CC1CC1C#CC#N
C     -0.11066498     1.51535719    -0.10615265
C      0.01623542     0.01435277    -0.00022110
C      1.32811175    -0.67123628    -0.21380083
C      0.72490327    -0.64125425     1.19079344
C      1.32831725     0.14793430     2.21075140
C      1.83288061     0.80960949     3.09062061
C      2.40665038     1.55695572     4.07587056
N      2.89606007     2.19589021     4.91492499
H      0.78757573     2.01917873     0.26144186
H     -0.26163670     1.81255806    -1.14903113
H     -0.96122983     1.88301076     0.47653149
H     -0.86075304    -0.53945603    -0.32394848
H      1.35466940    -1.63399945    -0.71101328
H      2.20172173    -0.05015941    -0.37746483
H      0.29467599    -1.57323573     1.54534976
      15
Molecule      13646 -1544.02156152   CC1NC1C#CC#C
C     -0.13592284     1.49207828    -0.15874432
C     -0.01506243     0.00163593     0.02625566
N      1.30936304    -0.58859075    -0.17382263
C      0.71385766    -0.61197131     1.18899520
C      1.34834657     0.17219845     2.20576214
C      1.85592380     0.81800269     3.09603439
C      2.42935261     1.54745929     4.08985038
C      2.93758671     2.19534764     4.97359611
H      0.74448582     2.00169630     0.23831611
H     -0.22520086     1.73766411    -1.22202954
H     -1.02278674     1.87563715     0.35612487
H     -0.87207570    -0.57702838    -0.31747184
H      1.23551232    -1.51700199    -0.58229246
H      0.32429255    -1.56540796     1.54116992
H      3.38677810     2.76525731     5.74854760
      14
Molecule      13647 -1457.15919078   CC1NC1C#CC#N
C     -0.12592342     1.50384669    -0.13957022
C     -0.00945070     0.01133558     0.02931290
N      1.31112075    -0.58252040    -0.16688382
C      0.70999265    -0.62175669     1.19011498
C      1.34802207     0.15208535     2.21159098
C      1.85836509     0.79399116     3.10036513
C      2.43792151     1.52033733     4.09912856
N      2.92926739     2.13882715     4.95155914
H      0.76078610     2.00825466     0.25017025
H     -0.22497222     1.75673178    -1.19996095
H     -1.00656700     1.88581664     0.38637659
H     -0.86781394    -0.56243016    -0.31869357
H      1.24307305    -1.50631389    -0.58649411
H      0.31357118    -1.57256656     1.53996397
      14
Molecule      13648 -1480.91983682   CC1OC1C#CC#C
C     -0.14161075     1.48711731    -0.15456065
C     -0.02029580     0.00122605     0.04541425
O      1.26725945    -0.58329158    -0.12629637
C      0.69483163    -0.60889606     1.19444731
C      1.33122694     0.17762262     2.21075676
C      1.85476001     0.81008764     3.10116302
C      2.44439371     1.52690492     4.09442174
C      2.96730994     2.16305485     4.97779667
H      0.66918434     2.01687102     0.34967880
H     -0.10597075     1.72665264    -1.22213208
H     -1.09744320     1.84649953     0.24068206
H     -0.83126819    -0.59805707    -0.37403804
H      0.37778887    -1.60070206     1.51748459
H      3.42829024     2.72292340     5.75337184
      13
Molecule      13649 -1393.07666879   CC1OC1C#CC#N
C     -0.12982810     1.50069710    -0.13311288
C     -0.01842037     0.01263714     0.05096161
O      1.26499248    -0.58088567    -0.12111400
C      0.69035650    -0.62046200     1.19321607
C      1.33408702     0.15578983     2.21411163
C      1.86439496     0.78253194     3.10142360
C      2.46271227     1.49694075     4.09836484
N      2.96912368     2.10740435     4.94731411
H      0.69372152     2.02176958     0.35939598
H     -0.10961975     1.74682540    -1.19930813
H     -1.07616573     1.86441597     0.27986663
H     -0.83240315    -0.57924014    -0.37181599
H      0.36659387    -1.61000131     1.51489690
      15
Molecule      13650 -1538.23843425   CN1CC1C#CC#C
C     -0.17117506     1.42865175    -0.20134572
N      0.01439182    -0.00370580     0.00012038
C      1.35663873    -0.52343847    -0.16095375
C      0.73873652    -0.44796532     1.20912275
C      1.24492384     0.47944706     2.17561729
C      1.63497123     1.24306143     3.03267485
C      2.08461572     2.10195054     3.98531963
C      2.48260048     2.86545582     4.83275024
H      0.68739957     2.03837311     0.11617424
H     -0.35065877     1.60289082    -1.26640290
H     -1.05259611     1.75826231     0.35604093
H      1.44530120    -1.48988381    -0.64995732
H      2.16170542     0.17972766    -0.36822150
H      0.33339677    -1.36352606     1.63491169
H      2.83483094     3.53527633     5.57726443
      14
Molecule      13651 -1451.11188203   CN1CC1C#CC#N
C     -0.16687426     1.43801802    -0.19369447
N      0.01990550     0.00366552    -0.00035007
C      1.35915679    -0.51788912    -0.15836261
C      0.73099264    -0.45308220     1.20951678
C      1.23803606     0.46742357     2.17993948
C      1.62706504     1.23103943     3.03484120
C      2.08082665     2.09291893     3.98934807
N      2.46799860     2.82886433     4.80142452
H      0.69586683     2.04570193     0.11634531
H     -0.35463626     1.61412909    -1.25654979
H     -1.04366686     1.76501683     0.37177149
H      1.44899901    -1.48460339    -0.64585114
H      2.16839948     0.18343490    -0.35535433
H      0.32399887    -1.36803287     1.63416760
      14
Molecule      13652 -1481.30136258   OC1CC1C#CC#C
O      0.08418406     1.39487233     0.27286038
C      0.02516879     0.01931828     0.10466809
C     -0.41955454    -0.77116842     1.28522016
C     -1.34249561    -0.67382663     0.06686258
C     -2.52776324     0.11607218     0.10936493
C     -3.53630153     0.78908345     0.10619981
C     -4.66669902     1.54397696     0.11368828
C     -5.67101196     2.21568799     0.11704128
H     -0.34204214     1.81566097    -0.48232823
H      0.78821421    -0.40836907    -0.54557444
H      0.03878550    -1.73311637     1.48240978
H     -0.71256297    -0.19917090     2.15694606
H     -1.40245463    -1.56267054    -0.55539124
H     -6.55422989     2.80440397     0.12440724
      13
Molecule      13653 -1393.79265709   OC1CC1C#CC#N
O      0.11041814     1.38276413    -0.02990981
C      0.03053129     0.00350651     0.03420291
C     -0.40134769    -0.72203502     1.26442611
C     -1.32249519    -0.72417232     0.03005301
C     -2.50203123     0.06712768     0.05576703
C     -3.47585905     0.78871921     0.06949982
C     -4.58461558     1.58230980     0.09446399
N     -5.52721777     2.26210763     0.11738689
H     -0.75345372     1.76459779     0.16819900
H      0.80337292    -0.45198064    -0.57647150
H      0.07067784    -1.66365642     1.52116132
H     -0.73087923    -0.12532345     2.10743776
H     -1.38837069    -1.64478449    -0.54098409
      16
Molecule      13654 -1637.89133050   CC1CC1C#CC=O
C     -0.05646363     1.52671135    -0.14012631
C      0.02423360     0.02396180    -0.01740662
C      1.31853483    -0.70120855    -0.18709594
C      0.67770705    -0.64120051     1.20193009
C      1.27999648     0.14349981     2.22625562
C      1.78041845     0.79563049     3.11595732
C      2.38978591     1.59587230     4.13877323
O      2.43016291     1.30631110     5.31462171
H      0.84304096     2.00602119     0.25537292
H     -0.16335849     1.81975072    -1.18982037
H     -0.91540636     1.92346521     0.41056488
H     -0.85944990    -0.50718074    -0.36052679
H      1.33043355    -1.66908013    -0.67509903
H      2.21567729    -0.10913945    -0.32883134
H      0.20822129    -1.55758597     1.54628276
H      2.84125469     2.53790617     3.76313540
      15
Molecule      13655 -1511.63140526   CC1NC1C#CC=O
C     -0.08367554     1.52003046    -0.11954953
C     -0.00464136     0.02278782     0.02939352
N      1.30090570    -0.60093767    -0.16330695
C      0.68660561    -0.64517593     1.19001087
C      1.32384571     0.10304711     2.22990104
C      1.82701729     0.72011341     3.14021609
C      2.45708636     1.47790334     4.18705260
O      2.29877341     1.28059090     5.37090506
H      0.80994135     1.99613969     0.28895172
H     -0.16369872     1.79043007    -1.17741075
H     -0.96149825     1.91534830     0.40139310
H     -0.87476663    -0.52335069    -0.33385842
H      1.20943698    -1.51643411    -0.59657503
H      0.25874584    -1.59135967     1.51363389
H      3.12284753     2.28547710     3.81950035
      14
Molecule      13656 -1447.99567000   CC1OC1C#CC=O
C     -0.10735904     1.51143556    -0.10878910
C     -0.02106930     0.01875065     0.05516361
O      1.25021823    -0.59320063    -0.12385513
C      0.67312734    -0.64203813     1.19184871
C      1.31648422     0.10986598     2.22916892
C      1.83728284     0.71305346     3.13826001
C      2.48743818     1.45270990     4.18909370
O      2.22474365     1.34389526     5.36480379
H      0.72085780     2.01058227     0.39792623
H     -0.07562355     1.77234966    -1.17135266
H     -1.05065989     1.88483496     0.30268519
H     -0.84632771    -0.55122761    -0.37634348
H      0.32680353    -1.63092641     1.49027838
H      3.27040942     2.15097586     3.83034827
      15
Molecule      13657 -1505.73281625   CN1CC1C#CC=O
C     -0.07313606     1.43715541    -0.30928531
N      0.05747253     0.00657589    -0.05882603
C      1.39061335    -0.54761305    -0.07422091
C      0.63816640    -0.43023921     1.22769667
C      1.08415282     0.50555615     2.21279808
C      1.42412750     1.27489098     3.08366336
C      1.84556614     2.21476760     4.08554168
O      2.01114578     1.94706523     5.25462485
H      0.76406943     2.03503018     0.07940091
H     -0.13907025     1.58785982    -1.39062060
H     -0.99863929     1.79839943     0.14765722
H      1.50380380    -1.53075955    -0.52272485
H      2.23257770     0.12899612    -0.21133182
H      0.17249781    -1.32693897     1.62872705
H      2.01484016     3.24036395     3.69759235
      14
Molecule      13658 -1449.17413279   OC1CC1C#CC=O
O      0.10070288     1.38704460     0.38173643
C      0.03460600     0.02255194     0.15341136
C     -0.49238392    -0.80259384     1.26650730
C     -1.33989359    -0.65570585    -0.00473938
C     -2.51495413     0.14404778     0.00802643
C     -3.51608409     0.82472695    -0.01979009
C     -4.68679516     1.65454438    -0.01042616
O     -5.68695037     1.44924764    -0.66268083
H     -0.13078491     1.84775339    -0.43253387
H      0.82626943    -0.39431113    -0.46880598
H     -0.06016939    -1.77747660     1.45766727
H     -0.84152178    -0.26227289     2.13782744
H     -1.36678017    -1.51883197    -0.66321003
H     -4.60843237     2.53340418     0.66279141
      20
Molecule      13659 -1937.93498310   CC1CC1CCC#C
C      0.01685547     1.53902489    -0.24385363
C      0.02458747     0.04208475    -0.01903871
C      1.31232584    -0.74671539    -0.03790519
C      0.53338177    -0.60259805     1.25167226
C      1.09215716     0.18554356     2.41692565
C      2.05569334    -0.66476491     3.27513897
C      2.60649345     0.06679747     4.40901051
C      3.04595873     0.69593746     5.33447469
H      0.91224485     2.02066988     0.15889926
H     -0.02004052     1.76680460    -1.31490434
H     -0.85365884     2.01108765     0.22558316
H     -0.83044679    -0.46308545    -0.46205967
H      1.33826685    -1.70941419    -0.53684113
H      2.23567729    -0.18018634    -0.12376544
H     -0.01675786    -1.48968933     1.56032027
H      1.62974436     1.07165365     2.06583632
H      0.27901922     0.55003457     3.05608784
H      1.52901138    -1.55767515     3.63719808
H      2.87191158    -1.03276515     2.64067742
H      3.44074284     1.23976574     6.15626830
      19
Molecule      13660 -1856.56583026   CC1CC1CCC#N
C      0.03347586     1.55000030    -0.22665389
C      0.03366283     0.05131671    -0.01423524
C      1.31796370    -0.74235693    -0.02775411
C      0.52678680    -0.60685247     1.25570090
C      1.07628285     0.17295877     2.43050868
C      2.04726368    -0.68826705     3.26859588
C      2.59722372     0.03356623     4.41347421
N      3.02190404     0.62250152     5.31264448
H      0.92991139     2.02568355     0.18102186
H      0.00113568     1.78475249    -1.29605792
H     -0.83673072     2.02194476     0.24294633
H     -0.81972827    -0.44739368    -0.46704396
H      1.34510498    -1.70177647    -0.53253447
H      2.24376599    -0.17811299    -0.10161910
H     -0.02990483    -1.49323263     1.55384863
H      1.60636162     1.06787782     2.09214818
H      0.26120083     0.51894834     3.07658579
H      1.53633036    -1.58581768     3.63641986
H      2.87517743    -1.03500761     2.64014768
      18
Molecule      13661 -1726.56720360   CC1CC1NCC#N
C      0.17114348     1.55617803    -0.17071159
C      0.05210891     0.05570117    -0.00545423
C      1.28904868    -0.81459410     0.08470893
C      0.36919219    -0.64636870     1.28588069
N      0.74180534     0.08728820     2.46646800
C      1.76573039    -0.58686770     3.25736266
C      2.12298954     0.20167752     4.43971777
N      2.42329887     0.83447938     5.35807470
H      1.07122145     1.95702914     0.30754425
H      0.23658703     1.81840252    -1.23172894
H     -0.69488021     2.07818325     0.25030685
H     -0.78439627    -0.37254000    -0.55123339
H      1.31240073    -1.76539583    -0.43694539
H      2.24389309    -0.29713671     0.11490807
H     -0.25644523    -1.50398805     1.52489543
H      1.03644817     1.03011708     2.24423533
H      1.37062379    -1.55356270     3.59407461
H      2.69231777    -0.80890548     2.69874398
      18
Molecule      13662 -1743.66118905   CC1CC1OCC#C
C     -0.50170573     1.40925399     0.11972330
C      0.35143651     0.16231312     0.03975846
C      1.78074658     0.17649524     0.54830435
C      0.71364314    -0.60208072     1.27850272
O      0.19970855    -0.12262694     2.48746236
C      0.89857796    -0.56868398     3.63727347
C      2.19768860     0.07409857     3.85470055
C      3.25639821     0.60268955     4.06496202
H     -0.31173031     1.95321291     1.04760137
H     -0.29193027     2.07842057    -0.72152974
H     -1.56823844     1.16078033     0.09413042
H      0.16851562    -0.45482859    -0.83616774
H      2.54840151    -0.36681622     0.00784171
H      2.11944723     1.08750458     1.02776541
H      0.74381135    -1.69154171     1.22380596
H      0.23969648    -0.35046642     4.48469884
H      1.03417708    -1.66141837     3.60310402
H      4.19461271     1.06687488     4.24438300
      17
Molecule      13663 -1660.92218303   CC1CC1OCC#N
C     -0.38455289     1.48137818     0.13669607
C      0.32976986     0.15078142     0.04421245
C      1.76809255     0.01831495     0.50774162
C      0.64887795    -0.64042660     1.27632179
O      0.22813855    -0.09889085     2.50206676
C      0.94097930    -0.57194126     3.61693635
C      2.30285381    -0.01189579     3.73749460
N      3.36392713     0.43121603     3.84897097
H     -0.10189524     2.01682285     1.04574933
H     -0.13806694     2.11204930    -0.72360914
H     -1.47115065     1.34581119     0.15505478
H      0.05420590    -0.45126378    -0.81762121
H      2.45690581    -0.60895967    -0.04719589
H      2.21800614     0.89432584     0.96100629
H      0.56020405    -1.72664449     1.23781269
H      0.37066978    -0.28010845     4.50413646
H      1.01971833    -1.66950456     3.61387564
      19
Molecule      13664 -1809.74985881   CC1CN1CCC#C
C     -0.03514345     1.50559018    -0.38286694
C      0.00231928     0.03097538    -0.04351626
C      1.28452491    -0.72904859    -0.00892273
N      0.52865026    -0.49139148     1.21963629
C      1.09913565     0.41869946     2.20225301
C      1.87829589    -0.39626768     3.25202675
C      2.46495329     0.44367432     4.28765763
C      2.93603252     1.16269707     5.12804954
H      0.89712583     2.01813065    -0.13439999
H     -0.20653027     1.63304238    -1.45693883
H     -0.85239914     2.01181849     0.14288484
H     -0.88648013    -0.50955342    -0.36814859
H      1.34038820    -1.75986347    -0.34915378
H      2.19782244    -0.15237309    -0.15895848
H      1.77285279     1.17550335     1.77141476
H      0.28250314     0.95477254     2.69791342
H      1.20049610    -1.13443229     3.69570590
H      2.66639492    -0.96836845     2.74593731
H      3.35712209     1.78501835     5.87799765
      18
Molecule      13665 -1728.19057060   CC1CN1CCC#N
C     -0.03175459     1.51555189    -0.37231899
C     -0.00257657     0.04073933    -0.03487605
C      1.27358993    -0.72935235    -0.01026848
N      0.52901697    -0.48504675     1.22589024
C      1.11109708     0.42285024     2.20031315
C      1.86995282    -0.41392141     3.24880586
C      2.47145873     0.41431468     4.28971458
N      2.93950897     1.08824663     5.10347249
H      0.90767177     2.02085423    -0.13579658
H     -0.21442639     1.64400317    -1.44416675
H     -0.83906426     2.02782642     0.16248326
H     -0.89787740    -0.49397388    -0.34980966
H      1.31754996    -1.76120971    -0.34807513
H      2.19022223    -0.16043394    -0.16788284
H      1.80088089     1.16497087     1.77023661
H      0.30478744     0.97430475     2.69536175
H      1.18260441    -1.13340719     3.70464107
H      2.65880465    -0.99446609     2.75741264
      18
Molecule      13666 -1734.18642357   CC1NC1CCC#N
C      0.09774813     1.52899121    -0.26409356
C      0.02600191     0.04947357     0.02775173
N      1.29750199    -0.68943171     0.12188206
C      0.43332509    -0.58664417     1.31219382
C      1.00565174     0.15907689     2.49632143
C      2.10945616    -0.67547802     3.18068634
C      2.69211023    -0.00122308     4.33761000
N      3.13870167     0.54695811     5.25181208
H      0.96301679     1.99207558     0.21430231
H      0.18851856     1.69755484    -1.34228650
H     -0.80808397     2.03911968     0.08087949
H     -0.78956096    -0.45889516    -0.48648165
H      1.21741749    -1.60667260    -0.30738029
H     -0.12629627    -1.48112714     1.58872772
H      1.43340265     1.11246094     2.17897671
H      0.21078534     0.38233842     3.21637522
H      1.71056630    -1.64299240     3.50818787
H      2.90034088    -0.88508032     2.45243727
      18
Molecule      13667 -1753.34303264   CC1OC1CCC#C
C      0.11381160     1.48910160    -0.28497879
C     -0.00550803     0.02800092     0.06489185
O      1.20584301    -0.72836444     0.18113217
C      0.38892607    -0.57436074     1.35059431
C      0.99178470     0.17152735     2.51541529
C      2.12396857    -0.64884850     3.17391716
C      2.71670817     0.02592881     4.32103819
C      3.18617353     0.60631555     5.26323419
H      0.90458011     1.98304311     0.28229566
H      0.34346793     1.60058215    -1.34980109
H     -0.83277564     2.00543084    -0.09164557
H     -0.78726649    -0.49778772    -0.48863230
H     -0.12794379    -1.49520020     1.63550437
H      1.39338959     1.13587659     2.19639958
H      0.21015086     0.37414328     3.25688924
H      1.73503705    -1.62760169     3.48435157
H      2.89339829    -0.85047188     2.41916884
H      3.61168050     1.10692537     6.09712261
      17
Molecule      13668 -1671.62372951   CC1OC1CCC#N
C      0.14883688     1.51665168    -0.25129421
C      0.02251900     0.04824684     0.06160812
O      1.23207324    -0.71019740     0.19388987
C      0.38370295    -0.58538128     1.34218892
C      0.96090515     0.13694339     2.53574104
C      2.13303339    -0.67054587     3.13626099
C      2.71994553    -0.01984663     4.30426678
N      3.16931578     0.51009469     5.22765380
H      0.93179988     1.99706400     0.33816483
H      0.39552426     1.65138929    -1.30937464
H     -0.80007150     2.02958950    -0.06144218
H     -0.74292835    -0.46693627    -0.52298406
H     -0.13778114    -1.51242733     1.59560069
H      1.31969039     1.13015274     2.25817821
H      0.17976114     0.27112255     3.29209303
H      1.79779961    -1.67305756     3.42697289
H      2.90711880    -0.80343207     2.37313435
      19
Molecule      13669 -1807.39795332   CN1CC1CCC#C
C     -0.27510997     1.38162486     0.00472648
N      0.03435323    -0.03767698     0.08547578
C      1.40042897    -0.44521624    -0.21966563
C      0.87507142    -0.55428669     1.17143005
C      1.43319871     0.29534798     2.29427666
C      0.42041799     0.48191341     3.44689190
C      0.96747499     1.24208008     4.56351525
C      1.44656582     1.87226898     5.46812443
H      0.55088314     2.05440500     0.28460600
H     -0.55631033     1.61584866    -1.02710581
H     -1.13448774     1.60669800     0.64517468
H      1.51377981    -1.32492427    -0.84838020
H      2.13436414     0.34000066    -0.40434312
H      0.54828260    -1.54058959     1.50416518
H      2.33074719    -0.19344696     2.69074853
H      1.75448095     1.27530192     1.93126667
H     -0.47929757     0.98189692     3.06748313
H      0.09039691    -0.50373450     3.80066252
H      1.85653486     2.42674340     6.27531361
      18
Molecule      13670 -1725.63786208   CN1CC1CCC#N
C     -0.26332956     1.40828287     0.04106422
N      0.03263993    -0.01555709     0.09438137
C      1.39209349    -0.43262817    -0.22502251
C      0.87060229    -0.56367008     1.16551138
C      1.44713825     0.25962457     2.29883550
C      0.43044711     0.43916585     3.44886215
C      0.98936506     1.17584547     4.57986935
N      1.45044168     1.76140606     5.46299386
H      0.56911718     2.06807414     0.33262429
H     -0.54183225     1.66406388    -0.98600198
H     -1.12200417     1.62947016     0.68395592
H      1.49286525    -1.30238025    -0.86904806
H      2.13482452     0.34697616    -0.39728825
H      0.53539703    -1.55199203     1.48317840
H      2.33591721    -0.24926176     2.68835767
H      1.78070245     1.24054697     1.95130289
H     -0.45900563     0.96920640     3.09148115
H      0.08879155    -0.53990180     3.80459482
      18
Molecule      13671 -1750.19858269   OC1CC1CCC#C
O     -0.06341396     1.45566416     0.15219021
C     -0.01835075     0.06079071     0.05879743
C     -0.62482196    -0.77951172     1.15551666
C     -1.31926257    -0.64581339    -0.18984639
C     -2.61445623     0.12798986    -0.30563598
C     -3.83229440    -0.70921717     0.14184508
C     -5.09300789     0.01317303     0.02556665
C     -6.11859279     0.63160343    -0.07937084
H      0.55301859     1.72680656     0.84004435
H      0.86513773    -0.33011994    -0.44624438
H     -0.15511587    -1.71927752     1.42501638
H     -1.06685059    -0.23638164     1.98539571
H     -1.25413048    -1.51513181    -0.84028406
H     -2.55510579     1.03991125     0.29359003
H     -2.76506352     0.45002175    -1.34236011
H     -3.88386715    -1.62987931    -0.45470137
H     -3.68699884    -1.03184577     1.18076258
H     -7.02991902     1.16856067    -0.16874634
      17
Molecule      13672 -1668.87963061   OC1CC1CCC#N
O     -0.10278550     1.46581901     0.15555076
C     -0.03142272     0.07312407     0.06532490
C     -0.63730962    -0.77468048     1.15647363
C     -1.31995315    -0.65181096    -0.19623178
C     -2.61887550     0.11258661    -0.32655076
C     -3.82406037    -0.73566051     0.13273180
C     -5.09376908    -0.02266949     0.01303952
N     -6.08965379     0.55506166    -0.08721278
H      0.51333150     1.75336075     0.83710888
H      0.86126157    -0.30536326    -0.43231210
H     -0.15970512    -1.70928409     1.42926520
H     -1.09172564    -0.23603094     1.98254716
H     -1.23966044    -1.51981811    -0.84631654
H     -2.56825977     1.03149873     0.26202867
H     -2.77179984     0.41853043    -1.36732574
H     -3.88841972    -1.65785433    -0.45691952
H     -3.69117918    -1.04146268     1.17667036
      16
Molecule      13673 -1539.58381455   OC1CC1NCC#N
O     -0.19845307     1.43463258     0.22717574
C     -0.01445941     0.05465015     0.08718211
C     -0.67678868    -0.87634807     1.07529082
C     -1.22702202    -0.71250321    -0.34353594
N     -2.42656712     0.02372788    -0.61392897
C     -3.63159453    -0.59531591    -0.07967412
C     -4.81525316     0.22084758    -0.36445104
N     -5.74898332     0.87034323    -0.56483968
H      0.26020429     1.72274119     1.02290916
H      0.94675007    -0.23531428    -0.33408327
H     -0.17540621    -1.79838414     1.34936004
H     -1.23827556    -0.40178523     1.87416912
H     -1.06131716    -1.54539772    -1.02299096
H     -2.32362581     0.97877097    -0.28765067
H     -3.76945064    -1.57549359    -0.55361891
H     -3.59974560    -0.78122622     1.00912975
      16
Molecule      13674 -1554.87873035   OC1CC1OCC#C
O      0.09254458     1.21424710    -0.46326232
C     -0.15301803     0.07726573     0.30282944
C     -1.29029422     0.06224063     1.30185272
C     -1.38300531    -0.73046951     0.01168464
O     -2.13143961    -0.21864007    -1.05518904
C     -3.50949433    -0.56765952    -1.05645955
C     -4.32604579     0.15398093    -0.07911033
C     -5.02451037     0.74769863     0.69777626
H     -0.62618238     1.27286718    -1.10594381
H      0.76223366    -0.45052086     0.55406892
H     -1.17478308    -0.48229557     2.23311022
H     -1.89013847     0.96230887     1.35938583
H     -1.34787850    -1.81918302     0.04562261
H     -3.86563572    -0.34294101    -2.06741624
H     -3.62177056    -1.65138853    -0.90338511
H     -5.63687008     1.26939312     1.39142959
      15
Molecule      13675 -1471.30827429   OC1CC1OCC#N
O      0.04351354     1.30243042    -0.36503311
C     -0.15027596     0.09032979     0.29052448
C     -1.25847278    -0.06162859     1.31032032
C     -1.35730571    -0.73340719    -0.04593921
O     -2.16325596    -0.15047191    -1.03945564
C     -3.51754237    -0.53743697    -1.01644505
C     -4.29570073     0.07162938     0.07961687
N     -4.92119107     0.55253540     0.92326970
H     -0.69656033     1.41804402    -0.97372316
H      0.78687856    -0.42837145     0.46811825
H     -1.10081323    -0.68801609     2.18163773
H     -1.88483449     0.80778018     1.47263260
H     -1.28495561    -1.81751124    -0.12268232
H     -3.95180952    -0.21656191    -1.96807045
H     -3.61937567    -1.62988417    -0.95034908
      20
Molecule      13676 -1912.59364071   CC1CC1CCC=O
C      0.07713452     1.54127287    -0.29588649
C      0.07442952     0.04450888    -0.07077195
C      1.36462473    -0.73815178     0.00813977
C      0.48960483    -0.59929309     1.23379378
C      0.95536610     0.19081000     2.43965811
C      1.83597821    -0.65568439     3.38094705
C      2.38239079     0.16170886     4.52668303
O      2.22074762    -0.08138671     5.69477593
H      0.93694433     2.02771964     0.17354437
H      0.12169204     1.76909082    -1.36654173
H     -0.82918211     2.00920155     0.10477925
H     -0.74229557    -0.46447795    -0.57702312
H      1.43373318    -1.70048191    -0.48719507
H      2.28863318    -0.16620157    -0.00889800
H     -0.07677209    -1.48873452     1.50165530
H      1.52051643     1.07400029     2.11979756
H      0.08866085     0.56504092     2.99963846
H      1.28493981    -1.50820712     3.78882651
H      2.69023810    -1.04292114     2.80718660
H      2.96913085     1.05671722     4.20670391
      19
Molecule      13677 -1808.32478481   CC1CC1CNC=O
C      0.08929971     1.49112239    -0.39754125
C     -0.07338402     0.07760667     0.12080953
C      1.05374354    -0.92313590     0.03627591
C      0.57912753    -0.42698633     1.38769992
C      1.47017737     0.43605641     2.25286016
N      2.40725011    -0.37381792     3.02154351
C      2.56949199    -0.25973602     4.36551719
O      1.99756300     0.53763159     5.07914817
H      1.11201223     1.86019935    -0.28022000
H     -0.15014661     1.53597335    -1.46556585
H     -0.57772815     2.18818141     0.12153374
H     -1.06503456    -0.33183006    -0.05473497
H      0.83654693    -1.94476675    -0.25553099
H      2.01066667    -0.55330787    -0.32267181
H     -0.01264513    -1.13217881     1.96578147
H      2.02020843     1.16162735     1.64152435
H      0.89026931     1.00215585     2.98618097
H      2.92268399    -1.09157431     2.53660521
H      3.30326788    -0.99611427     4.75122904
      18
Molecule      13678 -1738.36689166   CC1CC1COC=O
C      0.14930412     1.41202348    -0.29997293
C      0.16923116    -0.06113232     0.05280897
C      1.46488637    -0.78365005     0.32580150
C      0.46582640    -0.58376357     1.44294306
C      0.77254287     0.32858285     2.60053918
O      1.46908831    -0.38723561     3.63737402
C      2.80332040    -0.24557554     3.71209361
O      3.47806449    -0.84672291     4.49294800
H      0.94895006     1.96884696     0.19710631
H      0.28628331     1.54639664    -1.37826237
H     -0.80336246     1.87909247    -0.02681259
H     -0.57926484    -0.64023963    -0.48194643
H      1.61157226    -1.78327312    -0.06708559
H      2.36915603    -0.18165743     0.34993789
H     -0.09538304    -1.46389342     1.74379314
H      1.36827149     1.19395929     2.28783578
H     -0.14175773     0.70072918     3.07159953
H      3.19824850     0.49417701     2.98696658
      18
Molecule      13679 -1720.26889106   CC1CC1OCC=O
C     -0.12734323     1.43278298     0.38380676
C      0.04674322    -0.05521230     0.17549496
C      1.37921133    -0.59538969    -0.31370849
C      0.93787799    -0.87119284     1.08721941
O      1.66386892    -0.24017062     2.10084785
C      0.97079375    -0.16952658     3.32612437
C      1.88225928     0.49421574     4.34297571
O      1.55485240     0.73467855     5.47422519
H      0.76155808     1.86472886     0.85148790
H     -0.29041206     1.94687566    -0.56930986
H     -0.98679309     1.64996775     1.02784946
H     -0.83626197    -0.57313788    -0.19041365
H      1.39988625    -1.41298189    -1.02526578
H      2.18441508     0.12356316    -0.42430689
H      0.61995504    -1.88253382     1.34464509
H      0.03798469     0.40901158     3.24659935
H      0.69973372    -1.17178096     3.69861655
H      2.89149635     0.73801658     3.94371194
      19
Molecule      13680 -1783.94541443   CC1CN1CCC=O
C      0.21888129     1.51353909    -0.52916522
C      0.04929769     0.07216396    -0.09973522
C      1.22296585    -0.82527553     0.10038764
N      0.39609745    -0.42202337     1.23654348
C      0.98497038     0.47876454     2.21777073
C      1.64133142    -0.34118333     3.33957781
C      2.07305533     0.52943690     4.49508677
O      3.19317044     0.59913846     4.93120412
H      1.18621532     1.92985773    -0.23829948
H      0.14579474     1.58310220    -1.61953594
H     -0.56740380     2.14880498    -0.10622352
H     -0.86664784    -0.38454847    -0.47335676
H      1.18534014    -1.87660533    -0.17253575
H      2.20818700    -0.36797488     0.00501169
H      1.73286168     1.16750452     1.79271691
H      0.18015132     1.09617303     2.63706870
H      0.89715134    -1.05948205     3.70938043
H      2.50625271    -0.89892176     2.97043412
H      1.24911468     1.13616244     4.94193622
      18
Molecule      13681 -1686.40785260   CC1NC1CNC=O
C      0.13315108     1.36786458    -0.52635017
C     -0.10665035     0.07467027     0.21593842
N      0.99913110    -0.89967140     0.26360021
C      0.51160599    -0.29259310     1.51959065
C      1.51326396     0.56143699     2.26445510
N      2.58536875    -0.25912003     2.80533505
C      2.88574823    -0.32895101     4.12751009
O      2.33558302     0.29808303     5.00921290
H      1.16414177     1.71005258    -0.41683607
H     -0.05532646     1.22902102    -1.59620289
H     -0.53736900     2.15548538    -0.16620442
H     -1.10333674    -0.33820850     0.06177050
H      0.64655583    -1.84747300     0.16534166
H     -0.08504964    -0.92896032     2.17163779
H      1.93221430     1.32695493     1.60399605
H      1.04481558     1.06412563     3.11365602
H      3.08254726    -0.84994574     2.15698344
H      3.71492056    -1.03908922     4.32004879
      17
Molecule      13682 -1616.12428204   CC1NC1COC=O
C      0.29166666     1.36499413    -0.33523220
C      0.19125719    -0.06531494     0.14168603
N      1.43269404    -0.73200879     0.56589908
C      0.36150675    -0.51418260     1.55264232
C      0.70533075     0.40359280     2.69639647
O      1.43825062    -0.31100661     3.70340273
C      2.78289394    -0.33045239     3.58637219
O      3.47891749    -0.96118783     4.32416219
H      1.04772942     1.92360583     0.22024245
H      0.57574305     1.38977874    -1.39239204
H     -0.66978539     1.87961408    -0.23384148
H     -0.50911174    -0.66927385    -0.43475087
H      1.45526043    -1.70146659     0.26357944
H     -0.22277483    -1.38039510     1.85858818
H      1.28778892     1.26206391     2.34805975
H     -0.19553194     0.77151334     3.19455374
H      3.15167535     0.29824446     2.75549637
      18
Molecule      13683 -1727.96466719   CC1OC1CCC=O
C      0.18996614     1.49064574    -0.31069674
C      0.02461180     0.03425577     0.03932390
O      1.21441507    -0.74362547     0.22867513
C      0.33522670    -0.57087522     1.34647341
C      0.88926612     0.16877361     2.54136459
C      1.96383635    -0.66871437     3.26344379
C      2.61423141     0.10079806     4.38822532
O      2.65132218    -0.25135254     5.53870550
H      0.96045147     1.97415783     0.29268491
H      0.47615952     1.59152988    -1.36273530
H     -0.75507663     2.02614055    -0.16907065
H     -0.73275420    -0.48058338    -0.55647233
H     -0.21329175    -1.47952617     1.60812302
H      1.32079936     1.12459770     2.22923824
H      0.06734629     0.39426506     3.23227016
H      1.54983885    -1.59774592     3.66606151
H      2.74297514    -0.92418601     2.53192516
H      3.07562385     1.06690419     4.07157120
      17
Molecule      13684 -1623.72216669   CC1OC1CNC=O
C      0.13123380     1.34324082    -0.49548467
C     -0.14709136     0.07587695     0.27182015
O      0.89370286    -0.90758234     0.33697234
C      0.45679064    -0.29687211     1.56189038
C      1.48966050     0.51853971     2.30168278
N      2.51152284    -0.34780807     2.86754790
C      2.79733277    -0.39196055     4.19603099
O      2.27233960     0.29249503     5.04882491
H      1.12739439     1.73960408    -0.29125705
H      0.06076609     1.14989560    -1.57090158
H     -0.60994288     2.10969873    -0.24495516
H     -1.13001847    -0.35575276     0.07022937
H     -0.11037072    -0.97210966     2.20560154
H      1.95001154     1.25753966     1.63884948
H      1.03243922     1.04813203     3.14159688
H      2.98665021    -0.98245424     2.24477807
H      3.58519596    -1.13800987     4.41957746
      17
Molecule      13685 -1602.40315999   CC1OC1COC=N
C      0.38319701     1.28407426    -0.33582401
C      0.30551618    -0.12902940     0.18545514
O      1.50260832    -0.71579802     0.70936967
C      0.39485758    -0.52713346     1.60108131
C      0.59887481     0.43562765     2.74337984
O      1.25940429    -0.19176753     3.84235415
C      2.59704932    -0.35789126     3.72126941
N      3.23467964    -0.94597785     4.63702303
H      0.86170887     1.29060831    -1.32046969
H     -0.62244575     1.70223307    -0.45127252
H      0.95996101     1.93683306     0.32179760
H     -0.25581555    -0.80843263    -0.45940823
H     -0.09400593    -1.45572846     1.90038759
H      1.15691554     1.31933878     2.41678946
H     -0.36771837     0.76178119     3.13853432
H      3.00861488     0.05792637     2.79381800
H      4.22457627    -0.97643128     4.40161375
      16
Molecule      13686 -1552.51176463   CC1OC1COC=O
C      0.30164425     1.30468814    -0.32297319
C      0.15567575    -0.09826419     0.21031486
O      1.34230602    -0.78256248     0.62982426
C      0.33772645    -0.50793181     1.61392257
C      0.73389407     0.42802857     2.72527596
O      1.48886537    -0.27095970     3.72540212
C      2.82007276    -0.38770485     3.51663794
O      3.53149182    -0.98316311     4.26677909
H      0.98516961     1.90813391     0.27699100
H      0.69142863     1.27294811    -1.34539286
H     -0.67310170     1.80301633    -0.35299472
H     -0.51480948    -0.72807661    -0.37801654
H     -0.19754041    -1.39333545     1.96049869
H      1.31000930     1.27515370     2.34178695
H     -0.14972792     0.81097073     3.24297600
H      3.15876579     0.12637091     2.59861278
      19
Molecule      13687 -1781.99197745   CN1CC1CCC=O
C     -0.30739215     1.36361461    -0.00820198
N      0.04928382    -0.04482352     0.06702720
C      1.42878334    -0.40875549    -0.23233409
C      0.89557474    -0.54185433     1.15407800
C      1.42107045     0.32002949     2.28551119
C      0.39368923     0.50122039     3.42080906
C      1.00091589     1.19278703     4.61932607
O      0.58397753     2.20338484     5.12267419
H      0.48957792     2.06113937     0.29396876
H     -0.57577264     1.59689525    -1.04346876
H     -1.18622003     1.55286630     0.61663758
H      1.57282533    -1.28037823    -0.86596959
H      2.14035806     0.39920724    -0.40647904
H      0.59685952    -1.53786419     1.48413575
H      2.32244926    -0.16138884     2.68841608
H      1.73973524     1.29983529     1.91652416
H     -0.48075480     1.06846867     3.09164000
H      0.05133061    -0.49100896     3.75019137
H      1.91021445     0.68596738     5.02368727
      18
Molecule      13688 -1677.65848808   CN1CC1CNC=O
C      0.03116942     1.69323283     0.43954467
N      0.05566428     0.25086593     0.22694331
C      1.30680385    -0.36440640    -0.18900499
C      0.73901294    -0.63506777     1.16469053
C      1.48210758    -0.16187172     2.39953915
N      0.60334035     0.15380226     3.51861389
C      0.48812562     1.40468918     4.03793869
O      1.10081735     2.38177173     3.65908784
H      0.93285534     2.11365149     0.90530876
H     -0.11348822     2.17755748    -0.53125076
H     -0.82176504     1.94828762     1.07544883
H      1.24357582    -1.10456800    -0.98279038
H      2.19796993     0.26341781    -0.22512750
H      0.20819772    -1.57655492     1.31513895
H      2.18781855    -0.94703244     2.70071374
H      2.06205004     0.74128115     2.20807478
H      0.02026649    -0.57369341     3.90155413
H     -0.24163192     1.43700300     4.87085251
      17
Molecule      13689 -1607.10320591   CN1CC1COC=O
C     -0.34864765     1.38860436     0.34908058
N     -0.06036489    -0.03480948     0.26907844
C      1.24261946    -0.44621771    -0.22823179
C      0.87126810    -0.66343697     1.20187025
C      1.61006112     0.07947079     2.28466828
O      0.78276115     0.17391744     3.45673145
C      0.58938258     1.38557681     4.00807056
O     -0.06955350     1.55374898     4.98892528
H      0.52543099     2.02814269     0.55373220
H     -0.77084423     1.70924316    -0.60814719
H     -1.09904271     1.56391181     1.12599232
H      1.25753578    -1.27704866    -0.92842785
H      1.97845742     0.33239263    -0.43445804
H      0.55763172    -1.65836393     1.51274121
H      2.50895130    -0.47980157     2.56657052
H      1.92255923     1.07919563     1.96400749
H      1.10381721     2.19638947     3.45450648
      18
Molecule      13690 -1724.96077936   OC1CC1CCC=O
O     -0.08666313     1.47695732     0.44489432
C     -0.00573571     0.10139563     0.20500020
C     -0.69060122    -0.86100901     1.14384736
C     -1.26733297    -0.58483170    -0.23367135
C     -2.55889651     0.19144702    -0.37916271
C     -3.80346451    -0.68771822    -0.15185788
C     -5.08319860     0.07380628    -0.40469274
O     -5.98660278     0.19508313     0.38206204
H      0.45818471     1.67750568     1.21275440
H      0.92577927    -0.22283262    -0.25916617
H     -0.22927137    -1.82153027     1.34590024
H     -1.21295149    -0.42046023     1.98759803
H     -1.13503294    -1.37577981    -0.96824633
H     -2.55908032     1.02856101     0.32483482
H     -2.60482394     0.63558378    -1.38239295
H     -3.78004614    -1.53294804    -0.85609350
H     -3.82885617    -1.09464637     0.86280312
H     -5.14019904     0.54579632    -1.41508264
      17
Molecule      13691 -1620.53755613   OC1CC1CNC=O
O      0.04971911     1.42093698     0.41490612
C     -0.07473750     0.10053037    -0.02857626
C     -0.57048148    -0.95878595     0.92461429
C     -1.46814538    -0.43140445    -0.18536831
C     -2.66286164     0.43414939     0.15165646
N     -3.80567296    -0.35850501     0.58622163
C     -4.99764004    -0.37628090    -0.06623506
O     -5.27508451     0.27927097    -1.04863666
H      0.82200233     1.47108820     0.98756947
H      0.65678470    -0.19736527    -0.77938917
H     -0.17244430    -1.96507758     0.85380810
H     -0.78958053    -0.62406396     1.93440703
H     -1.62824008    -1.09856127    -1.02746570
H     -2.38831675     1.16175476     0.92143875
H     -3.00006977     0.99165130    -0.72500870
H     -3.68531372    -0.98092361     1.36975168
H     -5.71357578    -1.07338333     0.41456262
      17
Molecule      13692 -1600.09329763   OC1CC1COC=N
O     -0.03973586     1.44811916     0.23019560
C     -0.00987489     0.05395338     0.10653135
C     -0.62994432    -0.80486155     1.17603198
C     -1.31916727    -0.63390857    -0.16428385
C     -2.58269140     0.17357886    -0.24550303
O     -3.66566052    -0.64434382     0.22178093
C     -4.90254827    -0.15840993     0.02248842
N     -5.90939005    -0.78159853     0.46289838
H      0.56742899     1.69611098     0.93497089
H      0.86568892    -0.33445945    -0.41302555
H     -0.18021096    -1.76195901     1.41436390
H     -1.07881045    -0.28890545     2.01843724
H     -1.28630313    -1.48231096    -0.84065724
H     -2.49804767     1.07589421     0.36873308
H     -2.77676404     0.48374467    -1.28122556
H     -4.92039423     0.78521736    -0.54213385
H     -6.75995983    -0.28183280     0.21202406
      16
Molecule      13693 -1550.85513964   OC1CC1COC=O
O      0.14156146     1.37304348     0.19644346
C     -0.05485794    -0.00143695     0.02485223
C     -0.65225527    -0.81523689     1.14041840
C     -1.48019741    -0.47334729    -0.08417768
C     -2.60371726     0.51993993     0.03995906
O     -3.73095547    -0.06383594     0.71957270
C     -4.81234492    -0.38313449    -0.00984917
O     -5.78216802    -0.90175994     0.45689680
H      0.86373722     1.49467633     0.82138160
H      0.67363715    -0.48575284    -0.62475644
H     -0.32734948    -1.83979524     1.28092442
H     -0.90093067    -0.28562656     2.05417377
H     -1.66416146    -1.28024826    -0.78778096
H     -2.29187115     1.38142332     0.63151411
H     -2.91911253     0.88210582    -0.94679659
H     -4.70644847    -0.10695624    -1.07854099
      16
Molecule      13694 -1530.87461063   OC1CC1OCC=O
O     -0.34702997     1.25778145    -0.38232788
C     -0.15454258    -0.08990802    -0.07847729
C     -0.32876395    -0.59023918     1.33931951
C     -1.35636740    -0.92424473     0.29069413
O     -2.56825444    -0.22662082     0.39550414
C     -3.29754073    -0.20978205    -0.81931643
C     -4.60367096     0.52366904    -0.57083945
O     -5.41707631     0.73960017    -1.42826351
H     -1.18605140     1.51552952     0.01988956
H      0.62759066    -0.51755394    -0.69605791
H      0.30777862    -1.38676016     1.70848864
H     -0.62266749     0.14272730     2.08382474
H     -1.45828092    -1.94983428    -0.06328656
H     -2.74098059     0.28938434    -1.62543162
H     -3.52814565    -1.23167036    -1.16079432
H     -4.74403186     0.84209433     0.48594417
      19
Molecule      13695 -1786.14671765   CN=COC1CC1C
C      0.29264831     1.24681898     0.24696377
N     -0.28118364     0.07195334    -0.37435990
C      0.50159467    -0.69760798    -0.98603652
O      0.03377558    -1.81719267    -1.58519622
C      0.98284550    -2.56768146    -2.30340314
C      1.93329828    -3.46506087    -1.55070401
C      0.77680483    -4.05197353    -2.33691441
C     -0.39256006    -4.69144749    -1.62124129
H      1.38243544     1.34222280     0.10871992
H     -0.18478154     2.14674907    -0.15743366
H      0.08345928     1.23373701     1.32283215
H      1.58746981    -0.55158821    -1.08871860
H      1.33354604    -2.06928544    -3.20442798
H      2.94680101    -3.57814764    -1.91969053
H      1.83935246    -3.47006767    -0.46956397
H      1.04176286    -4.52084392    -3.28079753
H     -0.65142326    -4.13686513    -0.71668779
H     -1.28054117    -4.71162840    -2.26145625
H     -0.15595591    -5.72247578    -1.33877083
      17
Molecule      13696 -1596.63132789   CN=COC1CC1O
C     -0.44573772     1.00909487    -0.09305290
N      0.33541610    -0.20001728     0.06735924
C      0.60895821    -0.85436280    -0.96783816
O      1.35327016    -1.98976944    -0.88002761
C      1.54281808    -2.67796440    -2.09677663
C      1.87271579    -4.13859431    -1.93677811
C      0.50137217    -3.72153776    -2.41783321
O     -0.62052327    -3.83870042    -1.60296097
H      0.11726115     1.86294770     0.30027783
H     -0.72464418     1.22825747    -1.13640896
H     -1.36376745     0.93322099     0.50028552
H      0.30230505    -0.59503381    -1.99163567
H      2.02157084    -2.08990246    -2.87571616
H      2.57017373    -4.58856563    -2.63436366
H      1.94771648    -4.49913105    -0.91609418
H      0.24015960    -3.89613389    -3.45617074
H     -0.40080163    -3.45977564    -0.74288375
      18
Molecule      13697 -1755.99363264   CC1CC1C#CCO
C     -0.30589466     1.47602553     0.20357397
C      0.00329334     0.00129675     0.09980345
C      1.36928310    -0.47960427    -0.28701448
C      0.87727280    -0.70030202     1.14013079
C      1.46343497     0.02789546     2.22551833
C      1.96193014     0.63898893     3.13938240
C      2.51164203     1.37193622     4.27724156
O      1.59836068     2.29512316     4.85956199
H      0.54145188     2.02870239     0.61780425
H     -0.53760540     1.89354453    -0.78221880
H     -1.16751744     1.65479011     0.85559653
H     -0.82376380    -0.60984564    -0.25206634
H      1.46496746    -1.35398677    -0.92110414
H      2.14657294     0.26461224    -0.42024412
H      0.58538974    -1.71856416     1.38163877
H      2.88158009     0.65247423     5.02593726
H      3.37545632     1.96970932     3.96461463
H      0.77140941     1.82325874     5.00283156
      17
Molecule      13698 -1630.51997676   CC1NC1C#CCO
C     -0.36795971     1.45350092     0.19952630
C     -0.01560608    -0.00989498     0.12456756
N      1.35603407    -0.34541194    -0.26345503
C      0.89979225    -0.67349228     1.11304018
C      1.50514155     0.03652451     2.20471237
C      2.00161665     0.62003632     3.13590427
C      2.55883806     1.33051574     4.28512378
O      1.68735349     2.31672342     4.82370784
H      0.45502295     2.02488635     0.63352756
H     -0.57297355     1.84853911    -0.80093985
H     -1.26075456     1.60571115     0.81518145
H     -0.80790893    -0.65488025    -0.25485457
H      1.37610455    -1.19725330    -0.81854658
H      0.68587965    -1.72040391     1.32022212
H      2.85796776     0.59899392     5.05325644
H      3.46807383     1.86667362     3.99097207
H      0.83372667     1.89552468     4.96833683
      16
Molecule      13699 -1567.83931092   CC1OC1C#CCO
C     -0.43428475     1.42798067     0.22980350
C      0.03935366     0.00708797     0.08401715
O      1.39123610    -0.19683431    -0.31557247
C      1.01440281    -0.62208853     1.00775640
C      1.58209622     0.08142640     2.12473836
C      2.06734462     0.64611045     3.07317854
C      2.60795296     1.34235910     4.23973624
O      1.78343078     2.40218503     4.70323268
H      0.28687019     2.02416418     0.79246421
H     -0.57174663     1.88205226    -0.75682557
H     -1.39773430     1.45541197     0.74999537
H     -0.66559548    -0.67514841    -0.39631222
H      0.97098904    -1.70546214     1.12038301
H      2.80850974     0.60912130     5.03725385
H      3.56954266     1.80222603     3.98605321
H      0.90274604     2.04089151     4.84836293
      20
Molecule      13700 -1946.39004569   CCC#CC1CC1C
C      0.00490679     1.62039348    -0.04396379
C      0.00710246     0.08226216     0.03039418
C     -1.33492149    -0.49192270     0.03501285
C     -2.45534961    -0.93916510     0.03346020
C     -3.78940000    -1.46740282     0.04650655
C     -4.36960533    -2.13661460    -1.19380022
C     -4.04985414    -2.97161919     0.01214009
C     -2.90953757    -3.96172265    -0.00565363
H      1.02940957     2.00494750    -0.04493452
H     -0.49433366     1.96430892    -0.95392028
H     -0.52340595     2.04944929     0.81184337
H      0.57299573    -0.32172996    -0.81932179
H      0.54953444    -0.23779326     0.92989218
H     -4.49589851    -0.88990142     0.63662412
H     -5.40623127    -1.93135024    -1.43745862
H     -3.71104437    -2.21927266    -2.05149747
H     -4.90611295    -3.28043838     0.60622923
H     -2.05787298    -3.56917152    -0.56785417
H     -2.56138135    -4.18271586     1.00912881
H     -3.21940814    -4.90520296    -0.46827274
      18
Molecule      13701 -1758.59277686   CCC#CC1CC1O
C     -0.16283298     1.45111631     0.06575066
C      0.16367695    -0.05078312    -0.03047415
C      0.84209701    -0.56416209     1.15639737
C      1.40088710    -0.92530280     2.16465462
C      2.06451350    -1.44962243     3.32105142
C      1.24514783    -2.02039378     4.48189765
C      1.96587613    -2.95312830     3.55563109
O      1.25259302    -3.74021391     2.66023143
H      0.74996831     2.03926964     0.19279166
H     -0.66779030     1.78953649    -0.84384961
H     -0.81533412     1.65248314     0.91945150
H     -0.76317686    -0.61655969    -0.19025631
H      0.78414870    -0.23479445    -0.91709942
H      3.00796983    -0.97776584     3.57825410
H      1.62945255    -1.86763894     5.48450029
H      0.16706889    -1.97444553     4.38301436
H      2.86098437    -3.44795354     3.92398279
H      1.05046259    -3.19461591     1.88759896
      19
Molecule      13702 -1815.52733849   CCC#CC1CN1C
C     -0.01272284     1.65001100     0.04095853
C     -0.00313947     0.11009791     0.01867140
C      0.67381701    -0.43674594    -1.15278319
C      1.24879611    -0.86138808    -2.12445705
C      1.89089126    -1.35565429    -3.31265466
C      3.23422471    -2.02168335    -3.22717928
N      2.05908213    -2.79986953    -3.57330104
C      1.56889952    -3.73937739    -2.57356878
H      1.00680222     2.04477530     0.04581365
H     -0.52401857     2.04788242    -0.83970182
H     -0.52903307     2.01443319     0.93399740
H      0.48268199    -0.26532043     0.92862560
H     -1.03545100    -0.26183069     0.05312429
H      1.66490184    -0.79172762    -4.21530678
H      3.96355419    -1.87275338    -4.01946189
H      3.65211611    -2.13541736    -2.22809728
H      1.67692116    -3.38529114    -1.53781601
H      0.50890512    -3.93921864    -2.75755367
H      2.11994298    -4.67850628    -2.68384321
      19
Molecule      13703 -1821.39015946   CCC#CC1NC1C
C      0.01431580     1.64075136     0.05267430
C     -0.01420315     0.10187094     0.00833742
C      0.64962771    -0.45019282    -1.16787824
C      1.21465279    -0.88367716    -2.14051552
C      1.85391569    -1.39162777    -3.32327806
N      3.17995913    -2.04752054    -3.17219490
C      2.03095482    -2.85668938    -3.59127711
C      1.55637821    -3.91873244    -2.63313373
H      1.04353721     2.00939917     0.06343846
H     -0.48600201     2.06410491    -0.82257560
H     -0.49340726     2.00615999     0.95039414
H      0.46241312    -0.29878881     0.91231077
H     -1.05511905    -0.24596966     0.03886665
H      1.71828814    -0.76942950    -4.20635865
H      3.76222274    -1.80987946    -3.97131359
H      1.98012129    -3.13319677    -4.64429819
H      1.59765107    -3.55211747    -1.60537964
H      0.52433892    -4.20861123    -2.85769054
H      2.18530938    -4.81218292    -2.70710688
      18
Molecule      13704 -1759.07470413   CCC#CC1OC1C
C      0.00814733     1.64472364     0.04060246
C      0.01543295     0.10503449     0.02734201
C      0.66273894    -0.45520023    -1.15370543
C      1.20940640    -0.89872935    -2.13234746
C      1.84366117    -1.39642016    -3.32254941
O      3.12181296    -2.04843669    -3.18359387
C      2.01299052    -2.84236064    -3.59897247
C      1.54100507    -3.91871019    -2.65917755
H      1.02797417     2.03778950     0.01864607
H     -0.52419578     2.03847758    -0.82939947
H     -0.48589920     2.01459943     0.94385197
H      0.52432360    -0.26810524     0.92532855
H     -1.01494235    -0.26856598     0.08895206
H      1.79118750    -0.72811062    -4.18255083
H      2.04971067    -3.12565501    -4.65342429
H      1.45032347    -3.53302441    -1.64172760
H      0.56563588    -4.30067009    -2.97918343
H      2.24688108    -4.75566210    -2.65675970
      17
Molecule      13705 -1624.72806437   CN1CC1C#CCO
C     -0.31649499     1.42943802     0.03732626
N      0.00085904     0.00750316     0.08527142
C      1.36662349    -0.37386478    -0.21345671
C      0.84705947    -0.48107123     1.19302183
C      1.34907815     0.39669031     2.21322075
C      1.74930517     1.12072339     3.09185381
C      2.19960551     1.97598206     4.18830035
O      1.13864536     2.59604928     4.90278144
H      0.50540675     2.08156047     0.36666100
H     -0.57878495     1.68709156    -0.99326107
H     -1.18493891     1.62528848     0.67305370
H      1.49802980    -1.27573667    -0.80570362
H      2.09387274     0.41463519    -0.40028373
H      0.54935928    -1.46571776     1.54690148
H      2.84584150     1.38806377     4.86015713
H      2.81415481     2.79621765     3.80065114
H      0.51603971     1.90425707     5.14978166
      16
Molecule      13706 -1567.71506405   OCC#CC1CC1O
O      0.20296325     0.84301961    -0.89287881
C     -0.08226237     0.10540257     0.28729948
C     -1.41163393    -0.50550561     0.29336279
C     -2.54551778    -0.92373451     0.27661469
C     -3.84980764    -1.51067349     0.25867937
C     -4.46888960    -1.93282437    -1.08029082
C     -3.94858926    -2.97993759    -0.14522794
O     -2.79917475    -3.69678164    -0.44610413
H     -0.52485778     1.45842398    -1.03028510
H      0.69233167    -0.66704681     0.34745913
H      0.02651803     0.72986995     1.18876002
H     -4.53580378    -1.16475507     1.02568906
H     -5.54002472    -1.80461813    -1.19090653
H     -3.88136090    -1.73414201    -1.96891168
H     -4.67125113    -3.58152161     0.39896578
H     -2.03950698    -3.11581607    -0.30400960
      19
Molecule      13707 -1786.75289179   COC=NC1CC1C
C      0.02274627     1.43710715     0.07025827
O     -0.27547164     0.05639845    -0.08419772
C      0.39176777    -0.57421427    -1.07336166
N      0.20938203    -1.80117020    -1.28604196
C      0.93189969    -2.41649939    -2.34181701
C      1.39092544    -3.84578349    -2.13245797
C      0.27298189    -3.55572505    -3.09950180
C     -1.14640480    -3.97910031    -2.79750149
H      1.07900413     1.59592835     0.32103408
H     -0.22182692     2.00671103    -0.83506616
H     -0.59608108     1.79548745     0.89374972
H      1.07935864     0.06864511    -1.64468775
H      1.59692586    -1.77138844    -2.92191138
H      2.36489787    -4.13307486    -2.51355954
H      1.12272975    -4.29263836    -1.18136916
H      0.54436539    -3.60205222    -4.15149351
H     -1.37660104    -3.84058057    -1.73913135
H     -1.86618796    -3.38641988    -3.37317496
H     -1.30110350    -5.03338210    -3.05260168
      17
Molecule      13708 -1599.63584323   COC=NC1CC1O
C      0.08846717     1.30363009     0.13105088
O     -0.24319801    -0.05031430    -0.15653600
C      0.55056159    -0.66667763    -1.05062855
N      0.32686347    -1.86017562    -1.38735876
C      1.16593165    -2.48048811    -2.35085936
C      1.54462339    -3.93642050    -2.09154730
C      0.49169222    -3.60310510    -3.11335289
O     -0.84937840    -3.86394223    -2.85894097
H      1.10491158     1.39072993     0.53344861
H     -0.00496558     1.93674556    -0.75947099
H     -0.62403348     1.63989795     0.88476047
H      1.37780323    -0.05366157    -1.43686691
H      1.89160899    -1.85180008    -2.86917783
H      2.52193102    -4.26915591    -2.42476652
H      1.20151375    -4.36102860    -1.15495505
H      0.73749100    -3.72469113    -4.16419253
H     -1.09872820    -3.27604006    -2.13025293
      22
Molecule      13709 -2031.29144934   CC1CC1CCCO
C      0.07925581     1.54225107    -0.26751246
C      0.05192818     0.04822202    -0.02496855
C      1.32440661    -0.76632807    -0.00717613
C      0.52234348    -0.59139035     1.26271894
C      1.07381365     0.19648430     2.43414989
C      1.94743647    -0.66348342     3.35613851
C      2.50280126     0.11179514     4.54286975
O      3.28378485    -0.77983775     5.32544829
H      0.97206510     2.01139650     0.15545941
H      0.07703955     1.75908741    -1.34159223
H     -0.79484138     2.03686430     0.17153494
H     -0.80282412    -0.44477205    -0.48234018
H      1.34188107    -1.73467546    -0.49556707
H      2.26113678    -0.22008428    -0.07831374
H     -0.05122038    -1.46364950     1.57022671
H      1.66162650     1.04801152     2.07067592
H      0.24343142     0.62462887     3.01350694
H      1.36863783    -1.51359445     3.73792429
H      2.78506152    -1.08702511     2.78969875
H      3.10877696     0.95993301     4.18236203
H      1.67264071     0.53568569     5.13235294
H      3.63450736    -0.29211182     6.07613629
      20
Molecule      13710 -1843.29902506   CC1CC1OCCO
C     -0.35843677     1.37407431     0.65508782
C      0.03570439    -0.03469468     0.26772349
C      1.42834200    -0.32091842    -0.26387270
C      1.03183242    -0.83145169     1.08490897
O      1.67347900    -0.24497750     2.17569876
C      0.94126008    -0.32676908     3.39276268
C      1.71369548     0.49704721     4.41190601
O      1.87411644     1.83407594     3.97751189
H      0.40775728     1.84270413     1.27831814
H     -0.50675715     2.00085602    -0.23087831
H     -1.29372193     1.38108428     1.22521989
H     -0.76257322    -0.62283117    -0.17825131
H      1.55873894    -1.02659671    -1.07657240
H      2.12919994     0.50769541    -0.26658041
H      0.85242059    -1.90056082     1.20604965
H     -0.06870108     0.08361039     3.25745682
H      0.85087004    -1.37393725     3.72296712
H      1.16359084     0.52701078     5.35792583
H      2.68715487     0.01770137     4.60106755
H      2.26828602     1.77383988     3.09956918
      21
Molecule      13711 -1902.65075317   CC1CN1CCCO
C      0.08637334     1.50900289    -0.42957349
C      0.04868971     0.04271482    -0.05493137
C      1.29871226    -0.76091932     0.07186302
N      0.48049328    -0.47210872     1.24604858
C      1.02687003     0.43269174     2.25083622
C      1.76814288    -0.36617291     3.32351880
C      2.32192742     0.51294803     4.43625889
O      3.00481572    -0.32618202     5.35606956
H      1.02230167     1.99319377    -0.14128225
H     -0.01930308     1.61588452    -1.51444640
H     -0.73912322     2.05891356     0.03644849
H     -0.83854200    -0.47251099    -0.42259146
H      1.33926280    -1.79996048    -0.24536254
H      2.23957537    -0.21951981    -0.03526202
H      1.70711830     1.19136702     1.82668419
H      0.18758533     0.97582258     2.70440787
H      1.09210049    -1.11222663     3.75328201
H      2.59825327    -0.91707905     2.86578735
H      3.00064011     1.27224670     4.01254312
H      1.49813699     1.05582626     4.92916647
H      3.34461339     0.22336293     6.06808720
      20
Molecule      13712 -1846.84633609   CC1OC1CCCO
C      0.17348599     1.46580607    -0.31066687
C     -0.00460353     0.02227328     0.08524036
O      1.17513010    -0.77926036     0.22144376
C      0.36995340    -0.55644235     1.38700628
C      1.00140765     0.19717847     2.53292012
C      1.99679324    -0.67651120     3.30763258
C      2.64475063     0.05931736     4.47229799
O      3.52250379    -0.84364125     5.12671449
H      0.98236010     1.94610203     0.24289028
H      0.40869553     1.53548839    -1.37796788
H     -0.75200343     2.02570731    -0.13630671
H     -0.80931777    -0.48629164    -0.45169654
H     -0.18523811    -1.44508421     1.70049578
H      1.50986412     1.09117466     2.15835068
H      0.20321105     0.54050224     3.20590375
H      1.49224884    -1.56878426     3.69824505
H      2.78072399    -1.02918832     2.62869358
H      3.18753128     0.94322310     4.09781530
H      1.86488339     0.42683268     5.16062315
H      3.94903107    -0.37722831     5.85126333
      24
Molecule      13713 -2220.71271267   CCCCC1CC1C
C     -0.25159452     1.58332109     0.16193998
C      0.07647425     0.09883543    -0.01967548
C      0.70242163    -0.53700335     1.22592713
C      1.03938785    -2.02409732     1.05098803
C      1.66195892    -2.63223873     2.29171452
C      0.80202159    -3.17786435     3.41002038
C      1.65573811    -4.11575305     2.58884601
C      1.03166183    -5.14299871     1.66854575
H      0.64980476     2.16228810     0.39242992
H     -0.69834846     2.00945549    -0.74194979
H     -0.95826884     1.73427175     0.98574474
H     -0.83796517    -0.44884014    -0.28458698
H      0.75878659    -0.02443146    -0.87140900
H      1.61603161     0.01255300     1.49319084
H      0.02090756    -0.42032019     2.07934008
H      0.12555190    -2.56766419     0.78226524
H      1.72364750    -2.14073733     0.19853277
H      2.56170238    -2.11172718     2.61475768
H      1.07599759    -2.97512033     4.43985801
H     -0.27048811    -3.20834667     3.23738086
H      2.55273029    -4.47572868     3.08760190
H      0.10406829    -4.78040070     1.21677344
H      1.71138335    -5.41819634     0.85387688
H      0.78825875    -6.05832194     2.21965858
      22
Molecule      13714 -2033.10871676   CCCCC1CC1O
C     -0.26502510     1.53828444     0.13825672
C      0.11984349     0.06691551    -0.03783136
C      0.71287069    -0.55817261     1.22935629
C      1.09879218    -2.03220662     1.05436712
C      1.69631267    -2.64180457     2.30567129
C      0.79499201    -3.15522060     3.41572995
C      1.60101503    -4.11518783     2.57506944
O      0.95676525    -4.89779951     1.60955966
H      0.60554649     2.14491287     0.41221161
H     -0.68512163     1.95644466    -0.78202802
H     -1.01224876     1.65997273     0.93059564
H     -0.76292537    -0.50954767    -0.34516549
H      0.84186804    -0.02744396    -0.85992467
H      1.59678145     0.01805146     1.53779615
H     -0.00742436    -0.46763723     2.05386082
H      0.22280696    -2.61652415     0.75374975
H      1.81891671    -2.12395261     0.22971823
H      2.62239196    -2.17460168     2.63333724
H      1.07366709    -2.99544018     4.45184492
H     -0.27321351    -3.12919899     3.22249050
H      2.46089740    -4.59543714     3.04283318
H      0.44005993    -5.56724637     2.06936054
      23
Molecule      13715 -2090.47061234   CCCCC1CN1C
C      0.03545168     1.49878758     0.24456348
C     -0.01161349     0.02748814    -0.17602422
C     -1.37223289    -0.62929741     0.07884481
C     -1.42436761    -2.10402338    -0.34482019
C     -2.78747631    -2.73638957    -0.14333845
C     -2.94699377    -4.20909133     0.03032180
N     -3.25461427    -3.30008045     1.12843202
C     -2.37659530    -3.32799890     2.28731052
H      1.01916284     1.93890057     0.05325082
H     -0.70625609     2.09108003    -0.30293954
H     -0.17766379     1.61194546     1.31341197
H      0.23727230    -0.05799960    -1.24228957
H      0.76617858    -0.53228934     0.36063733
H     -1.62378653    -0.54460024     1.14427999
H     -2.15220586    -0.07204503    -0.45856962
H     -1.16984266    -2.18162489    -1.41098232
H     -0.65234003    -2.67159119     0.18714391
H     -3.58412081    -2.20868763    -0.66954545
H     -3.78834324    -4.74251042    -0.40562311
H     -2.02895795    -4.79409593     0.09860732
H     -1.31803753    -3.53224676     2.06254940
H     -2.43698818    -2.37064820     2.81550253
H     -2.72709465    -4.10980118     2.96926079
      22
Molecule      13716 -2036.44392959   CCCCC1OC1C
C     -0.06199189     1.56126712    -0.37736525
C     -0.01839060     0.10576021     0.09557479
C     -1.38710611    -0.58072334     0.05334217
C     -1.34975717    -2.04087408     0.52688661
C     -2.71371596    -2.68597096     0.48094431
O     -3.23445382    -3.03635781    -0.80976971
C     -2.98815545    -4.09002632     0.12910753
C     -1.94580369    -5.11734324    -0.23180661
H      0.92962982     2.02330620    -0.34243178
H     -0.42620749     1.63078672    -1.40833603
H     -0.73120404     2.16139832     0.24925399
H      0.68918704    -0.45990329    -0.52523528
H      0.37765947     0.06369594     1.11919389
H     -2.09755263    -0.01539955     0.67266455
H     -1.78413053    -0.55276026    -0.96916878
H     -0.64431838    -2.60542771    -0.09092204
H     -0.97650184    -2.08561512     1.55962204
H     -3.45308962    -2.19476782     1.12024683
H     -3.90437236    -4.51827868     0.54364171
H     -1.04331987    -4.65912157    -0.64032078
H     -1.67154334    -5.70770494     0.64948661
H     -2.34345493    -5.80688110    -0.98401430
      23
Molecule      13717 -2092.39894894   CCCCN1CC1C
C     -0.09119050     1.64058342    -0.26956512
C     -0.01701930     0.14987382     0.07225922
C     -1.37429232    -0.55393401    -0.02085837
C     -1.30313973    -2.04419697     0.31699079
N     -2.63283140    -2.64087511     0.25279141
C     -3.04805326    -3.24736709    -1.00867279
C     -2.78874909    -4.09530281     0.19050666
C     -1.62622561    -5.06387920     0.23725508
H      0.89057798     2.11848146    -0.19312516
H     -0.45814648     1.79433375    -1.29052991
H     -0.77242798     2.16775222     0.40748221
H      0.69807416    -0.34376107    -0.59952540
H      0.38752827     0.02735892     1.08597887
H     -2.09482083    -0.07637723     0.65399692
H     -1.78067022    -0.43796252    -1.03475038
H     -0.57590651    -2.53184772    -0.35499711
H     -0.92594462    -2.17204971     1.33992429
H     -4.06030729    -3.02997610    -1.34072584
H     -2.31149867    -3.29996839    -1.81159685
H     -3.65652364    -4.43733406     0.75444794
H     -0.79872944    -4.75889024    -0.40747031
H     -1.24063570    -5.17148479     1.25743257
H     -1.95610625    -6.05399799    -0.09510778
      22
Molecule      13718 -2030.89423584   CCCOC1CC1C
C     -0.43421859     1.34477783     0.13414213
C      0.34394554     0.03748169    -0.03338965
C      0.70558323    -0.59891742     1.30125647
O      1.42477491    -1.79497312     1.05200898
C      1.80194719    -2.46845570     2.20973051
C      0.80582608    -3.37569005     2.89583100
C      1.97136311    -3.95532988     2.11371280
C      1.73290551    -4.67866725     0.80695871
H      0.14580156     2.08605836     0.69504691
H     -0.68025714     1.78319681    -0.83725188
H     -1.37446647     1.18422291     0.67326317
H     -0.24341541    -0.68300468    -0.61433599
H      1.26722494     0.21328312    -0.59725193
H      1.31938849     0.09326121     1.90273819
H     -0.20200043    -0.81594892     1.88739080
H      2.49684257    -1.91031519     2.84025665
H      0.80361748    -3.44030431     3.97863786
H     -0.17359157    -3.45162969     2.43394020
H      2.78121905    -4.36192787     2.71413142
H      0.96177894    -4.17545923     0.21960300
H      2.64446638    -4.70534403     0.20004227
H      1.41600673    -5.71219656     0.98322005
      20
Molecule      13719 -1842.08793179   CCCOC1CC1O
C     -0.42913740     1.19574831    -0.10723788
C      0.25609705    -0.16681857     0.02456066
C      0.68161209    -0.73122250    -1.32270150
O      1.33112171    -1.98381153    -1.10688778
C      1.76189653    -2.57934365    -2.29760052
C      2.06614218    -4.05195269    -2.21347908
C      0.80556769    -3.57567747    -2.90565975
O     -0.43486087    -3.74745336    -2.29111746
H      0.23792464     1.93536954    -0.56340164
H     -1.32852486     1.13210915    -0.72944136
H     -0.72955534     1.57944062     0.87176462
H      1.14206678    -0.08858513     0.66477320
H     -0.41745488    -0.88267106     0.51064628
H     -0.18635098    -0.86528848    -1.98543949
H      1.37627918    -0.03992003    -1.82667086
H      2.37581615    -1.93716126    -2.92900141
H      2.88724379    -4.44303924    -2.80442932
H      1.93981075    -4.51405523    -1.23975708
H      0.72781981    -3.66685893    -3.98390336
H     -0.35769023    -3.33727613    -1.41905115
      22
Molecule      13720 -2029.75530616   CCOCC1CC1C
C      0.32472680     1.49961070     0.06511107
C     -0.02295330     0.02638579    -0.06876689
O      0.69003435    -0.50752151    -1.16315393
C      0.42069002    -1.87747776    -1.38856927
C      1.19201781    -2.32260267    -2.60208504
C      2.63155178    -2.76223120    -2.48353393
C      1.56776206    -3.76818112    -2.84877819
C      1.19737853    -4.90087704    -1.91395030
H      1.39838614     1.62668051     0.23057040
H      0.05335806     2.04121812    -0.84554891
H     -0.21252957     1.94474812     0.90801851
H      0.23444280    -0.51677407     0.85751779
H     -1.10916795    -0.10178177    -0.22009310
H      0.70032163    -2.46927507    -0.50160872
H     -0.66294406    -2.02625868    -1.54284278
H      0.94198041    -1.74558100    -3.48824532
H      3.34086209    -2.44074438    -3.23812176
H      3.04684513    -2.81986593    -1.48155514
H      1.54503331    -4.05493448    -3.89739532
H      1.29361443    -4.61552554    -0.86260818
H      0.16656647    -5.23635935    -2.07535843
H      1.85461524    -5.76226918    -2.07701769
      20
Molecule      13721 -1842.21719874   CCOCC1CC1O
C     -0.12220069     1.44048489    -0.28447523
C     -0.05388531    -0.02169525     0.12391933
O     -1.34523775    -0.58059971     0.01690760
C     -1.38556851    -1.94996196     0.37091328
C     -2.80731060    -2.43233458     0.26748136
C     -3.37946682    -2.78981634    -1.09082721
C     -3.10294241    -3.86516895    -0.07265578
O     -2.00841789    -4.72191873    -0.24394001
H      0.86543780     1.90561963    -0.21029499
H     -0.47449950     1.53444592    -1.31569461
H     -0.81358330     1.98705491     0.36333801
H      0.65475150    -0.57029824    -0.52084337
H      0.32015964    -0.11666623     1.15836597
H     -0.73419428    -2.54447918    -0.28637776
H     -1.01228480    -2.08589220     1.40073943
H     -3.48809358    -1.96000302     0.96944831
H     -4.40655629    -2.52660864    -1.31813707
H     -2.69537086    -2.72767444    -1.93092710
H     -3.95832027    -4.32350459     0.42387464
H     -2.20618303    -5.30839181    -0.98124468
      21
Molecule      13722 -1899.89724162   CCOCC1CN1C
C     -0.35004326     1.33437239    -0.25957971
C      0.14870602    -0.07530456     0.00889930
O      0.60516581    -0.63194272    -1.20693903
C      1.10111116    -1.94771501    -1.06599106
C      1.62685091    -2.40635258    -2.40161215
C      1.57052277    -3.84930302    -2.77858092
N      0.75968700    -2.86762195    -3.48357906
C     -0.68299113    -2.89876444    -3.29080754
H      0.45432047     1.95458296    -0.66500715
H     -1.16882821     1.31983091    -0.98452062
H     -0.71207908     1.79399772     0.66495207
H      0.96546640    -0.06256130     0.75107033
H     -0.65821622    -0.69723171     0.43368301
H      1.92112364    -1.97262355    -0.32705911
H      0.31410326    -2.61916678    -0.68840232
H      2.46509505    -1.80837333    -2.75602872
H      2.37770947    -4.30847390    -3.34359343
H      1.06702670    -4.52202076    -2.08302679
H     -1.00868660    -3.32190769    -2.32748220
H     -1.07474019    -1.88067842    -3.36691393
H     -1.12764357    -3.50499970    -4.08646850
      21
Molecule      13723 -1906.85632163   CCOCC1NC1C
C      0.26886644     1.55126567     0.01157382
C      0.00923055     0.05489295    -0.03617756
O      0.63570787    -0.47448177    -1.18516744
C      0.44866912    -1.86694290    -1.33002527
C      1.16443442    -2.30604319    -2.57972598
N      2.55462083    -2.76978329    -2.43728863
C      1.52138725    -3.71830816    -2.88558713
C      1.22056608    -4.89494068    -1.98594140
H      1.34303893     1.75184921     0.05608245
H     -0.13356451     2.03897571    -0.88094353
H     -0.20491719     1.99354747     0.89312051
H      0.40151455    -0.43460926     0.87171404
H     -1.07569101    -0.14868496    -0.06475976
H      0.84475088    -2.40438702    -0.45577169
H     -0.62858014    -2.10004008    -1.40816384
H      0.93350550    -1.67220295    -3.43480790
H      3.12046059    -2.45020467    -3.21826467
H      1.51443029    -3.96698785    -3.94694145
H      1.28662770    -4.61764558    -0.93183288
H      0.21758919    -5.29027247    -2.18097954
H      1.93923815    -5.70261012    -2.16203558
      20
Molecule      13724 -1844.25221195   CCOCC1OC1C
C     -0.14916620     1.54382604    -0.24923088
C     -0.02470267     0.05156949     0.00615515
O     -1.32241948    -0.50365634     0.07159371
C     -1.32216528    -1.89167491     0.31966279
C     -2.75402777    -2.35661106     0.36232377
O     -3.34893660    -2.80799318    -0.85872333
C     -3.17124534    -3.75778438     0.19675282
C     -2.23682919    -4.91653835    -0.05081054
H      0.84142863     2.00480810    -0.30636238
H     -0.67424719     1.72852566    -1.19052671
H     -0.71096706     2.02521025     0.55624330
H      0.55549981    -0.43214055    -0.79806776
H      0.51727695    -0.13694142     0.94935257
H     -0.76949605    -2.42907070    -0.46490166
H     -0.83160039    -2.10961546     1.28593026
H     -3.39502861    -1.69995045     0.95304519
H     -4.10656907    -4.04007335     0.68578515
H     -1.31397326    -4.60077211    -0.54084896
H     -1.98146384    -5.40856010     0.89415528
H     -2.72257704    -5.65962306    -0.69186634
      21
Molecule      13725 -1900.98032296   CN1CC1CCCO
C     -0.33205429     1.39125706     0.11039323
N      0.01673430    -0.02045696     0.11786752
C      1.38211153    -0.37987583    -0.24639165
C      0.90226462    -0.56141811     1.15398077
C      1.47221182     0.25597021     2.29710141
C      0.50617907     0.37967369     3.48254517
C      1.10431115     1.14487057     4.65528241
O      0.13087809     1.19700711     5.68700599
H      0.48174615     2.07173404     0.40663044
H     -0.64087215     1.66660786    -0.90339408
H     -1.18270095     1.56153554     0.77841713
H      1.49593300    -1.22625096    -0.91949782
H      2.09151429     0.43082432    -0.41748471
H      0.60922759    -1.56788070     1.45520074
H      2.39816066    -0.23260070     2.63094161
H      1.76874206     1.25147971     1.94775119
H     -0.41605621     0.88382239     3.17191352
H      0.21155192    -0.61761161     3.83151397
H      2.02326693     0.64056588     4.99815783
H      1.39440605     2.15786677     4.32929645
H      0.50517857     1.67830790     6.43044383
      22
Molecule      13726 -2027.05576042   COCCC1CC1C
C     -0.05169087     1.39248322    -0.21659504
O     -0.02850603     0.02881442     0.12360783
C     -1.28271115    -0.59867767    -0.03668985
C     -1.14845364    -2.06625457     0.35525982
C     -2.46084804    -2.80999305     0.22272366
C     -2.89620716    -3.39746568    -1.10270517
C     -2.54888458    -4.31044267     0.04882627
C     -1.33327130    -5.21075475    -0.00090583
H      0.95562921     1.78779051    -0.06262658
H     -0.33669919     1.54842304    -1.26981035
H     -0.75552905     1.96091686     0.41298282
H     -2.04289667    -0.10140293     0.59192371
H     -1.62714142    -0.51275059    -1.08167686
H     -0.37622131    -2.51879209    -0.27503146
H     -0.77981541    -2.11698457     1.38740708
H     -3.26123329    -2.37922149     0.82138492
H     -3.93158228    -3.30190925    -1.41157054
H     -2.18451942    -3.34534099    -1.92211816
H     -3.40150016    -4.76646287     0.54655298
H     -0.50460265    -4.75297168    -0.54826327
H     -0.97211225    -5.45358985     1.00495924
H     -1.57286069    -6.15441293    -0.50356249
      20
Molecule      13727 -1839.27606186   COCCC1CC1O
C     -0.19891852     1.34781627     0.11944059
O      0.18624019     0.00807587    -0.05798074
C      0.62956938    -0.59932384     1.13642241
C      1.01851880    -2.04131799     0.83291050
C      1.53705031    -2.76436025     2.05728839
C      0.56849826    -3.35670359     3.06863403
C      1.40246902    -4.25372225     2.18808100
O      0.79995587    -4.93199081     1.12353990
H      0.63464349     1.97013461     0.48414362
H     -0.52314557     1.72911113    -0.85225521
H     -1.03231875     1.44496084     0.83435111
H      1.49138351    -0.04504708     1.54990793
H     -0.16458400    -0.56933548     1.90255642
H      0.15403247    -2.57161248     0.42483312
H      1.78246526    -2.03886472     0.04633462
H      2.45251825    -2.34982287     2.47315001
H      0.79445746    -3.29412469     4.12767515
H     -0.48707032    -3.29187625     2.82300408
H      2.23032049    -4.78890452     2.65368697
H      0.24639256    -5.62835198     1.49122778
      21
Molecule      13728 -1896.67498050   COCCC1CN1C
C      0.01707448     1.32098248     0.15011361
O     -0.02406806    -0.03102351    -0.23563356
C     -1.24357490    -0.65899813     0.09223365
C     -1.17640677    -2.11220804    -0.36792379
C     -2.47880758    -2.85353142    -0.14459703
C     -2.51010926    -4.33768798    -0.00328907
N     -2.86150746    -3.48376146     1.12452008
C     -1.95138617    -3.46328006     2.25901623
H      0.99272307     1.71681446    -0.14263586
H     -0.76944363     1.91276942    -0.34526679
H     -0.10228971     1.44062614     1.23903564
H     -1.42600806    -0.60254257     1.17911410
H     -2.08777138    -0.14310082    -0.39900222
H     -0.94364567    -2.12153062    -1.43973067
H     -0.34057876    -2.60914708     0.13305805
H     -3.33087815    -2.38403337    -0.63772850
H     -3.31656743    -4.92716967    -0.43258424
H     -1.54522394    -4.84500202     0.02510383
H     -0.88663381    -3.57608043     2.00192309
H     -2.07425918    -2.52471083     2.80968719
H     -2.21865639    -4.28441594     2.93218977
      20
Molecule      13729 -1842.51777577   COCCC1OC1C
C     -0.06035632     1.35206916    -0.33586692
O     -0.05378683     0.04139841     0.17496742
C     -1.27420904    -0.63413400    -0.03347883
C     -1.14359424    -2.04529171     0.53212985
C     -2.42926130    -2.82117723     0.38878129
O     -2.79209871    -3.26150446    -0.92879959
C     -2.52551100    -4.25560137     0.06710367
C     -1.35457849    -5.17649599    -0.16098485
H      0.92040325     1.78886956    -0.13183613
H     -0.23714454     1.36709210    -1.42318828
H     -0.83288254     1.97496568     0.14336171
H     -2.10215667    -0.09526958     0.46100327
H     -1.51598454    -0.68264875    -1.10781876
H     -0.32007763    -2.55018166     0.02141901
H     -0.87868753    -1.97730407     1.59447799
H     -3.26972078    -2.39245145     0.94169103
H     -3.42699170    -4.76432218     0.41751954
H     -0.47279447    -4.63810814    -0.51282764
H     -1.09833666    -5.70365022     0.76456561
H     -1.61177776    -5.92959520    -0.91327168
      21
Molecule      13730 -1898.27387462   COCCN1CC1C
C      0.57838914     1.64223985    -0.29578332
O      0.69838227     0.26594994    -0.03474592
C     -0.20791102    -0.51498880    -0.78145959
C      0.00882848    -1.97715740    -0.40832598
N     -0.91615500    -2.80641804    -1.16864313
C     -0.42654610    -3.42554318    -2.39863308
C     -0.73688913    -4.25900499    -1.20212293
C      0.35200549    -4.97802217    -0.43571155
H      0.77839931     1.87767678    -1.35369187
H     -0.42630165     2.02051366    -0.04756958
H      1.31333317     2.16058536     0.32529301
H     -1.25005779    -0.22700134    -0.57000864
H     -0.04523605    -0.37353719    -1.86405440
H      1.07023803    -2.22309237    -0.56941842
H     -0.19786098    -2.10400836     0.66030270
H     -1.09616871    -3.39377578    -3.25444028
H      0.62795128    -3.29538648    -2.64419765
H     -1.68962007    -4.78819037    -1.19890590
H      1.32114679    -4.48065784    -0.51849334
H      0.10059007    -5.05802074     0.62783670
H      0.46759678    -5.99573233    -0.82345362
      20
Molecule      13731 -1843.75459694   OCCCC1CC1O
O     -0.08723140     1.41267410    -0.35665589
C     -0.00411784     0.06150465     0.07422822
C     -1.38387006    -0.56648742    -0.06735431
C     -1.41422315    -2.03550395     0.36946233
C     -2.78993590    -2.65631733     0.24222839
C     -3.27330253    -3.18327875    -1.09763750
C     -2.95736134    -4.13290982     0.03203423
O     -1.78963708    -4.90348801    -0.01918593
H      0.78266901     1.81122407    -0.26265952
H      0.72495794    -0.50476973    -0.52903396
H      0.32749237    -0.00135262     1.12404241
H     -2.09489136     0.02178017     0.52603383
H     -1.70362541    -0.47811175    -1.11241587
H     -0.70212092    -2.62180797    -0.22068286
H     -1.07981259    -2.11593104     1.41289776
H     -3.55036219    -2.19084529     0.86504606
H     -4.30661184    -3.03409242    -1.39184741
H     -2.55897523    -3.15560980    -1.91494450
H     -3.79529070    -4.61818288     0.53307412
H     -1.91138632    -5.57902791    -0.69400195
      18
Molecule      13732 -1655.52246405   OCCOC1CC1O
O     -0.91299799     1.33742824    -1.05273465
C     -0.50359753     0.27561400    -0.21604018
C     -1.65345605    -0.62275347     0.23219177
O     -2.19665684    -1.31554582    -0.89352442
C     -3.49326945    -1.01497161    -1.30694831
C     -3.97760040     0.41053286    -1.45719762
C     -3.58225850    -0.38105958    -2.67467101
O     -2.35630996    -0.03506506    -3.26928327
H     -1.24602526     0.96161737    -1.88283524
H      0.26283048    -0.34991172    -0.70106741
H     -0.04270702     0.72809361     0.67016949
H     -1.28167401    -1.37352429     0.94226142
H     -2.42922566    -0.02969217     0.72781609
H     -4.22674366    -1.77199888    -1.03493222
H     -5.03145458     0.59883417    -1.28409279
H     -3.30485245     1.20748381    -1.16376403
H     -4.34253238    -0.71121978    -3.37862680
H     -1.78906526    -0.81378868    -3.19642654
      16
Molecule      13733 -1640.74273352   CC(=O)C1CC1C#C
C      0.01291607     1.40056126     0.37631315
C      0.09410699    -0.03759492    -0.09752683
O      1.13104093    -0.53875749    -0.47171798
C     -1.18950099    -0.81100226    -0.06250350
C     -1.26616029    -2.11313186    -0.81306816
C     -1.22257223    -2.16233375     0.69066716
C     -0.08180569    -2.66158514     1.39861404
C      0.84426719    -3.10154992     2.02630136
H      1.00031935     1.86138772     0.33844656
H     -0.68361357     1.96813411    -0.25189201
H     -0.37730810     1.43979968     1.39983443
H     -2.09503822    -0.22271119     0.04126970
H     -2.19766679    -2.37024144    -1.30335817
H     -0.35625592    -2.39455703    -1.32992363
H     -2.17157437    -2.35125770     1.18482840
H      1.67662566    -3.48549371     2.56181756
      15
Molecule      13734 -1557.74644862   CC(=O)C1CC1C#N
C     -0.44452590     1.34460964     0.05722631
C      0.01972993    -0.09440472     0.11919750
O      0.34333491    -0.63580370     1.15158459
C      0.05470583    -0.83573303    -1.19009458
C      0.89004210    -2.08471051    -1.26938360
C     -0.60832469    -2.22317330    -1.26772511
C     -1.30724982    -2.78344262    -0.14332011
N     -1.90927588    -3.26488638     0.71847285
H      0.21417613     1.92736366    -0.59740669
H     -1.45049487     1.39782690    -0.37490865
H     -0.44793428     1.77803250     1.05738730
H     -0.06370909    -0.23643061    -2.08609342
H      1.41038731    -2.30406072    -2.19359651
H      1.40012211    -2.35192562    -0.35142486
H     -1.08187962    -2.44594910    -2.21827028
      15
Molecule      13735 -1513.40160947   CC(=O)C1NC1C#C
C      1.00597730     0.45430618     0.71340783
C     -0.04412206    -0.00354227    -0.27044832
O     -0.13404269     0.43431816    -1.39601198
C     -1.01414576    -1.07647776     0.16034615
N     -0.75012221    -1.83391506     1.38596930
C     -1.92739421    -0.95516759     1.36164614
C     -1.96504565     0.17750263     2.24531563
C     -2.05966840     1.12040795     2.98513699
H      1.65614395     1.18374844     0.22964690
H      0.53150839     0.89761331     1.59448720
H      1.58319683    -0.40300282     1.07240236
H     -1.46134665    -1.58128373    -0.69330778
H     -1.03079554    -2.80497130     1.27907288
H     -2.89826774    -1.42647236     1.21790450
H     -2.13170090     1.95377444     3.63980507
      14
Molecule      13736 -1429.08127959   CC(=O)C1NC1C#N
C     -0.70480091     0.60858050     0.88262328
C      0.28435879     0.01700839    -0.09134620
O      1.44492960     0.35272111    -0.15193224
C     -0.18245142    -1.07342844    -1.03377880
N     -1.43591939    -1.77613691    -0.76105345
C     -1.36573080    -0.94669350    -1.96505643
C     -2.21359010     0.22064131    -2.01934239
N     -2.88764440     1.15669200    -2.09529745
H     -0.17352352     1.26270153     1.57423072
H     -1.46662265     1.18666899     0.34811211
H     -1.23337839    -0.18356761     1.41997362
H      0.65581026    -1.62358761    -1.45560575
H     -1.37221479    -2.76126574    -1.00288179
H     -1.24667532    -1.43196686    -2.93068918
      14
Molecule      13737 -1446.69421537   CC(=O)C1OC1C#C
C      0.06237340     1.52728221    -0.57829610
C     -0.00127040     0.24165762     0.22227960
O      0.93098924    -0.20161917     0.84480082
C     -1.34437187    -0.45571933     0.20237775
O     -1.39915199    -1.78469750     0.68771372
C     -2.04443397    -0.78911393     1.47897049
C     -1.50160768    -0.48378344     2.77320228
C     -1.11164575    -0.22021077     3.87838168
H      1.02780311     2.00935555    -0.42359132
H     -0.07405221     1.31469667    -1.64528790
H     -0.74581750     2.20636290    -0.28262984
H     -1.97787939    -0.25018187    -0.66226093
H     -3.13340715    -0.82295959     1.43426275
H     -0.74234142     0.00574584     4.84845482
      13
Molecule      13738 -1361.14082938   CC(=O)C1OC1C#N
C      0.41167707     1.55292680     0.14379739
C     -0.29093895     0.22336284    -0.01551267
O     -0.88971162    -0.33394887     0.86868860
C     -0.21096965    -0.39270744    -1.40200420
O     -0.48312773    -1.78268654    -1.49956888
C     -1.43914528    -0.90715568    -2.06840892
C     -2.74447327    -0.83066582    -1.44613931
N     -3.82044078    -0.75547289    -1.03256949
H      1.49158029     1.42714436     0.00064067
H      0.06970716     2.26269365    -0.61864943
H      0.21873682     1.95500342     1.13829548
H      0.58159282    -0.03044242    -2.05729816
H     -1.47076743    -0.89247819    -3.15707215
      15
Molecule      13739 -1519.19916945   CC(=O)N1CC1C#C
C     -0.08713584     1.31133575    -0.14480277
C     -0.06579139    -0.20097337    -0.02385404
O      0.87827503    -0.88999097    -0.32555889
N     -1.22073609    -0.73785674     0.55745937
C     -2.58724568    -0.54954496     0.14191951
C     -1.93647177    -1.91899982     0.11013939
C     -1.64334492    -2.53296119    -1.15655077
C     -1.42612498    -3.07011318    -2.20909904
H      0.93074394     1.66934037    -0.29818228
H     -0.69685969     1.60806659    -1.00577109
H     -0.52293327     1.77463855     0.74428211
H     -3.30579959    -0.31714309     0.92406229
H     -2.77705858    -0.08350715    -0.82201129
H     -2.18777382    -2.61275903     0.90952291
H     -1.21211633    -3.54136184    -3.13648700
      14
Molecule      13740 -1434.75396519   CC(=O)N1CC1C#N
C     -0.06077237     1.33502041    -0.07364077
C     -0.07082746    -0.17801069    -0.02245170
O      0.84565422    -0.88257253    -0.36292995
N     -1.23823699    -0.71774793     0.54979613
C     -2.59742591    -0.55292919     0.10160878
C     -1.91656508    -1.90655255     0.08907916
C     -1.59208229    -2.49948666    -1.18956457
N     -1.38313088    -3.00013717    -2.20990831
H      0.95554499     1.67592304    -0.26871097
H     -0.71216551     1.68689467    -0.88149776
H     -0.43261187     1.76285625     0.86113954
H     -3.34143473    -0.34366890     0.86541586
H     -2.77384064    -0.09051669    -0.86665926
H     -2.16646193    -2.62985223     0.86052236
      15
Molecule      13741 -1534.90384893   NC(=O)C1CC1C#C
N      0.10862666     1.06208713     0.61569916
C      0.06466370     0.01264938    -0.26444458
O      0.97906385    -0.24348881    -1.02269916
C     -1.21710861    -0.77007177    -0.23232502
C     -1.48534783    -1.71081361    -1.37172536
C     -1.15007513    -2.29444065    -0.02114096
C      0.08687593    -2.97408766     0.22622342
C      1.09788243    -3.57830002     0.46688932
H      0.99765650     1.52389344     0.72563976
H     -0.54434925     1.12514600     1.37809456
H     -2.06485273    -0.28324302     0.23908307
H     -2.50252532    -1.81328910    -1.73058152
H     -0.70290176    -1.74963668    -2.12010102
H     -1.99241434    -2.68740104     0.54192106
H      2.00339739    -4.09817695     0.65789947
      14
Molecule      13742 -1452.28469723   NC(=O)C1CC1C#N
N      0.13077329     1.04189289     0.60323932
C      0.08980130    -0.04195419    -0.22573331
O      1.01936905    -0.36882809    -0.93651826
C     -1.21537578    -0.79290737    -0.21523844
C     -1.48838227    -1.69515245    -1.38396110
C     -1.17670394    -2.31769987    -0.04622746
C      0.05516671    -3.02088158     0.18902441
N      1.00713829    -3.63551595     0.41886780
H      1.01883229     1.50581931     0.71138714
H     -0.56860843     1.19299615     1.30941308
H     -2.05793464    -0.30712878     0.26561012
H     -2.50379580    -1.78393149    -1.74987739
H     -0.69974592    -1.72741656    -2.12605415
H     -2.01405494    -2.73498573     0.50371365
      14
Molecule      13743 -1410.22085499   NC(=O)C1NC1C#C
N      1.01467669     0.08248001     0.63916152
C     -0.03524300     0.01492804    -0.21505089
O     -0.19690218     0.73861220    -1.17918610
C     -1.03736143    -1.06973088     0.10918140
N     -0.75445841    -1.96858040     1.22896045
C     -1.88925838    -1.03159490     1.35195165
C     -1.80095406     0.00872737     2.33860778
C     -1.76953369     0.88017974     3.16540966
H      1.67504097     0.83430933     0.53915377
H      1.05983410    -0.54001198     1.42911890
H     -1.52656316    -1.45595148    -0.78054938
H     -1.08602106    -2.91066116     1.04154212
H     -2.88730343    -1.44711665     1.22840817
H     -1.73324370     1.65464119     3.89131040
      13
Molecule      13744 -1326.01912440   NC(=O)C1NC1C#N
N      0.94802023     0.20336862     0.70761279
C     -0.02657830     0.00432533    -0.21077160
O     -0.16119168     0.63425549    -1.24082924
C     -0.99757660    -1.10699344     0.13144854
N     -0.74837974    -1.91807061     1.32106047
C     -1.92217655    -1.03175295     1.31707619
C     -1.90510360     0.07163983     2.24829988
N     -1.91706840     0.95124362     2.99767474
H      1.57807376     0.97850571     0.58818125
H      0.99546267    -0.36797199     1.53505242
H     -1.42458894    -1.56750503    -0.75479143
H     -1.02822568    -2.88596430     1.18939144
H     -2.90599389    -1.47348296     1.18333748
      13
Molecule      13745 -1345.74237452   NC(=O)C1OC1C#C
N      0.69724624     0.66350686     0.48447477
C     -0.31878424     0.33400730    -0.34857074
O     -0.55693253     0.86643084    -1.41449439
C     -1.17807897    -0.81187047     0.14108911
O     -0.80954399    -1.47537200     1.34806730
C     -2.02486282    -0.70463422     1.35682109
C     -2.07202190     0.46827190     2.18515202
C     -2.15740801     1.43421431     2.89472351
H      1.27418760     1.45676963     0.26128344
H      0.80649020     0.18540042     1.36290450
H     -1.53810316    -1.45023029    -0.66353758
H     -2.92609112    -1.31626892     1.37583131
H     -2.22650791     2.29438342     3.51448129
      12
Molecule      13746 -1260.05407400   NC(=O)C1OC1C#N
N      0.55848034     0.83978576     0.52959529
C     -0.27016702     0.25251410    -0.36445698
O     -0.37288418     0.54551076    -1.53775325
C     -1.11716762    -0.86819398     0.20612830
O     -0.90863731    -1.27371257     1.55889322
C     -2.14729503    -0.63408205     1.24786810
C     -2.37145578     0.67176355     1.83016252
N     -2.57865262     1.70111967     2.31224953
H      1.10716781     1.63207205     0.23954173
H      0.59077514     0.52784602     1.48552546
H     -1.31087099    -1.66820701    -0.50498081
H     -3.01872549    -1.28548986     1.26492607
      14
Molecule      13747 -1410.37271228   NC(=O)N1CC1C#C
N     -0.15608016     1.14676933    -0.24648808
C     -0.08808969    -0.21699136    -0.04975680
O      0.86410302    -0.89697267    -0.35184908
N     -1.23687556    -0.73084488     0.58672405
C     -2.59087552    -0.54724923     0.10507843
C     -1.94505844    -1.91281504     0.11284323
C     -1.61533333    -2.54422228    -1.13602341
C     -1.37724706    -3.10428460    -2.17185981
H      0.73377405     1.58331793    -0.43051305
H     -0.79854880     1.68096963     0.31681377
H     -3.33918923    -0.30311545     0.85497945
H     -2.72821938    -0.08319756    -0.86810054
H     -2.22145141    -2.59820244     0.91087801
H     -1.14010715    -3.59134852    -3.08525679
      13
Molecule      13748 -1326.18164935   NC(=O)N1CC1C#N
N     -0.10635121     1.16951117    -0.12365254
C     -0.08602744    -0.19998900    -0.03326097
O      0.82418611    -0.90151497    -0.40327649
N     -1.25300510    -0.71530344     0.58604590
C     -2.59224597    -0.55452448     0.05713595
C     -1.91944032    -1.90500524     0.09812817
C     -1.54954843    -2.52683373    -1.15451535
N     -1.32152981    -3.06625818    -2.15065084
H      0.78363466     1.59525017    -0.32911872
H     -0.72527460     1.69014872     0.47658699
H     -3.37310192    -0.32922385     0.77825166
H     -2.70484196    -0.09731022    -0.92248905
H     -2.20404657    -2.61533184     0.86941490
      16
Molecule      13749 -1617.73321631   CC(=O)C1CC1C=O
C     -0.05929943     1.51629882     0.06590150
C      0.06463551     0.02700216    -0.18262158
O      1.12345625    -0.49521800    -0.46039906
C     -1.20902215    -0.75975101    -0.07597570
C     -1.30677674    -2.08156493    -0.78017001
C     -1.25550419    -2.08188222     0.72511488
C     -0.06161752    -2.62301323     1.43050745
O     -0.13616560    -3.17084375     2.50446326
H      0.91788404     1.99144635    -0.02166759
H     -0.75440703     1.96260553    -0.65485776
H     -0.47603584     1.69944067     1.06303144
H     -2.11397908    -0.16878013     0.01512036
H     -2.24258986    -2.34757003    -1.25664899
H     -0.40549143    -2.39478949    -1.29706051
H     -2.18080041    -2.25250168     1.26508517
H      0.90046428    -2.50750311     0.89661391
      15
Molecule      13750 -1498.09414348   CC(=O)C1CN1C=O
C     -0.16928558     1.30124408     0.18319152
C      0.32718875    -0.10405517    -0.07853244
O      0.81575229    -0.80166576     0.78106131
C      0.18988875    -0.59273109    -1.49905313
C      1.45554526    -1.11874998    -2.16026187
N      0.38143253    -1.99244077    -1.80258996
C      0.49343166    -3.03817085    -0.88202738
O      1.41014557    -3.81626372    -0.86605623
H      0.26844899     2.00528788    -0.53322254
H     -1.25624644     1.34124440     0.04420922
H      0.07868267     1.59912923     1.20197246
H     -0.53452244    -0.06946561    -2.11917309
H      1.60779783    -0.93572441    -3.22006746
H      2.34967311    -1.15834773    -1.54323968
H     -0.40787499    -3.12872343    -0.25212033
      15
Molecule      13751 -1488.49513113   CC(=O)C1NC1C=O
C      0.37871700     1.58718039     0.04786884
C     -0.56642036     0.41173758    -0.09021933
O     -1.38361348     0.12787704     0.75368730
C     -0.42736395    -0.38959112    -1.36324387
N     -0.44684742    -1.85208398    -1.22586091
C     -1.56502291    -1.21407429    -1.91767737
C     -2.90425220    -1.31183907    -1.24531904
O     -3.92807813    -1.05734345    -1.82922442
H      1.41942499     1.24523121     0.00238157
H      0.23763209     2.28523714    -0.78588800
H      0.19846394     2.10047207     0.99237542
H      0.24255034     0.03534763    -2.10827763
H      0.19681928    -2.27540638    -1.88912258
H     -1.62207083    -1.24931051    -3.00400993
H     -2.87223963    -1.65741351    -0.19784068
      14
Molecule      13752 -1423.46820739   CC(=O)C1OC1C=O
C      0.11085477     1.36289458    -0.78962942
C      0.02406771     0.09378787     0.02965505
O      0.97571086    -0.41162021     0.57432048
C     -1.36230146    -0.51475885     0.12613344
O     -1.45185299    -1.88893672     0.44617697
C     -1.93216347    -0.98030487     1.42774973
C     -1.15747922    -0.90596313     2.71197580
O     -1.66017606    -0.50155009     3.73007141
H      1.11813004     1.77472207    -0.72881669
H     -0.13824957     1.15158634    -1.83641549
H     -0.61784939     2.10037220    -0.43307804
H     -2.08425913    -0.16690806    -0.61413745
H     -3.01409601    -0.92448773     1.54693772
H     -0.11286650    -1.25897600     2.64408884
      15
Molecule      13753 -1496.25303070   CC(=O)N1CC1C=O
C      0.03589490     1.29231689    -0.08630899
C      0.02494654    -0.19831897     0.17643771
O      0.99699384    -0.91058566     0.11114395
N     -1.21710220    -0.69549090     0.60286766
C     -2.49648437    -0.58093130    -0.02945211
C     -1.81095665    -1.92687789     0.13285188
C     -1.27646792    -2.54244589    -1.13015107
O     -0.92327833    -1.89476852    -2.08299599
H      1.06453560     1.65143294    -0.05982145
H     -0.37636583     1.48422727    -1.08336477
H     -0.57545182     1.83336901     0.64037878
H     -3.33660104    -0.33393875     0.61436791
H     -2.53662860    -0.20174246    -1.04785965
H     -2.14666818    -2.61919864     0.90069812
H     -1.24772061    -3.65171321    -1.13701494
      15
Molecule      13754 -1512.69064124   NC(=O)C1CC1C=O
N     -0.02542324     1.25700200     0.43060825
C      0.00825185     0.10091150    -0.29173734
O      0.97338865    -0.22200285    -0.96224039
C     -1.24892042    -0.71965188    -0.21526088
C     -1.51220174    -1.69996770    -1.31533930
C     -1.16670593    -2.23391890     0.05505919
C      0.12984490    -2.93009759     0.28002356
O      0.24825182    -3.84210123     1.06379958
H      0.81502663     1.81063584     0.46975808
H     -0.76792551     1.46622141     1.07431448
H     -2.10559550    -0.23661052     0.24354526
H     -2.52847250    -1.83031285    -1.66681976
H     -0.73582273    -1.76117544    -2.07044466
H     -1.97413948    -2.63724851     0.65704712
H      0.97714072    -2.56442598    -0.32967620
      14
Molecule      13755 -1393.06286358   NC(=O)C1CN1C=O
N      0.19448963     1.07059009     0.24712706
C     -0.07609913    -0.11430762    -0.36407857
O      0.74114654    -0.72828196    -1.02313365
C     -1.48701279    -0.61541237    -0.16231799
C     -2.19085586    -1.16869417    -1.38442202
N     -1.74976881    -2.02695523    -0.32550557
C     -0.79108821    -3.03265062    -0.47837136
O     -0.80490169    -3.83604818    -1.37247924
H      1.09935642     1.48711003     0.09945075
H     -0.50438228     1.59524854     0.74293755
H     -2.08025835    -0.11795878     0.60278326
H     -3.26316404    -1.02750287    -1.48535436
H     -1.61447564    -1.19140538    -2.30532743
H     -0.09172557    -3.06626605     0.37481520
      14
Molecule      13756 -1383.34462443   NC(=O)C1NC1C=O
N     -0.04764427     1.35893187    -0.49850590
C     -0.06900142     0.32829211     0.39479419
O      0.85000819     0.09323999     1.15305764
C     -1.34927004    -0.47399517     0.37717332
N     -1.20564838    -1.92916825     0.44367058
C     -1.80384204    -1.24091188     1.59095020
C     -1.02162527    -1.28373418     2.87273669
O     -1.52773145    -1.00797975     3.93209467
H      0.79745217     1.90232684    -0.56924066
H     -0.75709437     1.48400926    -1.19864061
H     -2.15178181    -0.07295731    -0.24049721
H     -1.91924723    -2.38207309    -0.12071113
H     -2.88117398    -1.27647624     1.74085903
H      0.02664906    -1.60841748     2.76509215
      13
Molecule      13757 -1318.63835802   NC(=O)C1OC1C=O
N      0.17454404     1.02970605    -0.98573820
C      0.00546958     0.16287120     0.04997067
O      0.86915690    -0.08035358     0.86753707
C     -1.37693888    -0.45825869     0.10285420
O     -1.45040110    -1.79627237     0.55633640
C     -2.02450212    -0.80052576     1.39858541
C     -1.36070030    -0.57081824     2.72871091
O     -1.94445491    -0.02460001     3.63097498
H      1.07477402     1.46781808    -1.09580541
H     -0.51373242     1.15695736    -1.70652576
H     -2.04633787    -0.22611191    -0.72788573
H     -3.11376950    -0.77145185     1.43080808
H     -0.32847126    -0.95088315     2.80509163
      14
Molecule      13758 -1387.12787902   NC(=O)N1CC1C=O
N      0.01340234     1.14674879    -0.08278304
C     -0.00439009    -0.20401412     0.15321915
O      0.95824400    -0.93060115     0.05372055
N     -1.26646710    -0.66485033     0.59366359
C     -2.49821035    -0.56705294    -0.15252977
C     -1.83518494    -1.90092365     0.08472755
C     -1.20372937    -2.55783047    -1.11606956
O     -0.95109079    -1.97294415    -2.13779378
H      0.92930276     1.56002173    -0.15170400
H     -0.71759985     1.72342030     0.29975574
H     -3.38417907    -0.30054393     0.41740687
H     -2.44423084    -0.20221371    -1.17514495
H     -2.21356066    -2.57795325     0.84671146
H     -1.00610198    -3.64375947    -1.00267846
      20
Molecule      13760 -1941.26454835   CC(C)C1CC1C#C
C     -0.26913909     1.44044488     0.12133453
C      0.13427451    -0.02021146    -0.12729256
C      1.02652192    -0.15232922    -1.36964369
C      0.82172627    -0.60119710     1.09480505
C      0.03632970    -1.11931444     2.26245777
C      0.80548474    -2.09988138     1.38470755
C      0.10240778    -3.01505831     0.53415638
C     -0.47386519    -3.79465872    -0.17949742
H      0.61283398     2.06648400     0.30257135
H     -0.79569325     1.85432062    -0.74491690
H     -0.92568960     1.53026313     0.99252982
H     -0.77804765    -0.60391552    -0.30393500
H      1.96662177     0.39689732    -1.23691271
H      1.27002770    -1.20001662    -1.56738384
H      0.52846173     0.25443721    -2.25593637
H      1.76695709    -0.11931948     1.33832008
H      0.40501945    -0.95452625     3.26874711
H     -1.04456992    -1.13824472     2.17375580
H      1.71677030    -2.50364577     1.81667007
H     -0.98571301    -4.48294755    -0.80485516
      19
Molecule      13761 -1859.53206752   CC(C)C1CC1C#N
C      0.01695633     1.43695975    -0.24926550
C      0.05112096    -0.04004866     0.17007674
C      0.70001444    -0.21706104     1.55011509
C     -1.34932015    -0.62709314     0.14931068
C     -1.97595791    -1.11395264    -1.12037958
C     -1.58710689    -2.12221789    -0.04569842
C     -0.48106577    -3.00837807    -0.27391262
N      0.41221125    -3.72296691    -0.45132263
H      1.02685315     1.85820384    -0.27028356
H     -0.42290161     1.56091546    -1.24380831
H     -0.57584814     2.03188060     0.45556693
H      0.65612835    -0.58991024    -0.56268797
H      0.12043564     0.30021068     2.32413665
H      0.76819647    -1.27345862     1.82519000
H      1.71217172     0.19913698     1.56016115
H     -2.02892502    -0.17718539     0.87026733
H     -3.03603342    -0.96291787    -1.28818098
H     -1.36861976    -1.10540898    -2.01884946
H     -2.39408534    -2.57103351     0.52345553
      19
Molecule      13762 -1815.93208210   CC(C)C1NC1C#C
C     -0.01469879     1.42830278    -0.27400651
C      0.05770385    -0.02349032     0.21811516
C      0.68990447    -0.12684197     1.61253989
C     -1.32257719    -0.64720814     0.21478270
N     -1.85870506    -1.08146152    -1.07659216
C     -1.55661079    -2.10539031    -0.04333425
C     -0.48851906    -3.02986678    -0.30929512
C      0.39594995    -3.82337487    -0.49464527
H      0.98341632     1.87534698    -0.32214731
H     -0.46004708     1.47765995    -1.27196441
H     -0.62125685     2.04524292     0.40066477
H      0.67034726    -0.59669893    -0.48675660
H      0.09218102     0.41032147     2.35913871
H      0.77266430    -1.17009052     1.93216325
H      1.69355971     0.31002984     1.61847799
H     -2.02285702    -0.19207228     0.91769599
H     -2.86439753    -0.93866140    -1.12103391
H     -2.40623487    -2.54763757     0.47338047
H      1.17732644    -4.51993805    -0.67276201
      18
Molecule      13763 -1733.05063143   CC(C)C1NC1C#N
C     -0.01270794     1.41963081    -0.25799304
C      0.05925934    -0.04362157     0.19971328
C      0.72121714    -0.18369871     1.57706498
C     -1.32905128    -0.65013046     0.21277719
N     -1.89713270    -1.05853718    -1.07068133
C     -1.59076688    -2.09991585    -0.06635718
C     -0.52329905    -3.01724714    -0.38665228
N      0.33207362    -3.76327837    -0.60764551
H      0.98851643     1.85705079    -0.31759545
H     -0.47813729     1.49672757    -1.24489028
H     -0.59781805     2.02571996     0.44448961
H      0.65080539    -0.60406122    -0.53361366
H      0.80427140    -1.23313860     1.87580428
H      1.72861463     0.24293548     1.56607025
H      0.14675018     0.34451170     2.34762359
H     -2.00999927    -0.20890011     0.94244299
H     -2.90197284    -0.90819202    -1.10301277
H     -2.41695509    -2.56729729     0.46274689
      18
Molecule      13764 -1752.92762137   CC(C)C1OC1C#C
C      0.00070616     1.37929575    -0.31291155
C      0.07561842    -0.04251924     0.26173359
C      0.68516017    -0.06236457     1.67069045
C     -1.30304519    -0.66444821     0.28402615
O     -1.87261676    -1.05844325    -0.96188407
C     -1.56106427    -2.09272568    -0.01073806
C     -0.51049169    -3.01625403    -0.34715187
C      0.34704388    -3.81938524    -0.60268472
H      0.99858027     1.82389339    -0.38011390
H     -0.43961780     1.37179437    -1.31404813
H     -0.61163074     2.03000739     0.32275392
H      0.69793184    -0.65487430    -0.40017129
H      0.06854576     0.50660164     2.37658617
H      0.77770528    -1.08467563     2.05006209
H      1.68219710     0.38852732     1.66623610
H     -2.01512137    -0.17917066     0.95807262
H     -2.44061934    -2.55172643     0.44072951
H      1.10591951    -4.52431050    -0.83795048
      17
Molecule      13765 -1668.70330044   CC(C)C1OC1C#N
C     -0.00577281     1.38027403    -0.28492175
C      0.07264840    -0.06251651     0.23509642
C      0.73111542    -0.14110291     1.62010546
C     -1.31384804    -0.66396527     0.28481362
O     -1.93023685    -1.02216037    -0.95198804
C     -1.60997974    -2.07721450    -0.04344362
C     -0.56067874    -2.98945242    -0.44659047
N      0.26909688    -3.73727867    -0.74413034
H      0.99543822     1.81272945    -0.37127982
H     -0.48056645     1.41589239    -1.26943585
H     -0.58514553     2.01414721     0.39661620
H      0.66413991    -0.65559413    -0.47195316
H      0.82636575    -1.17642567     1.96152387
H      1.73282470     0.29709974     1.59222615
H      0.14865774     0.41095515     2.36695004
H     -2.00052900    -0.19508077     0.99425392
H     -2.46542635    -2.56518459     0.42040879
      19
Molecule      13766 -1809.04579319   CC(C)N1CC1C#C
C      0.38827770     1.57437540    -0.03579961
C      0.10050642     0.07584526     0.12261304
C      0.60485584    -0.43771910     1.47568913
N     -1.31705456    -0.33711863     0.00362166
C     -2.39224662     0.61688371    -0.18320469
C     -2.01087378    -0.31887502    -1.29264879
C     -1.38571165     0.17636562    -2.48936118
C     -0.85994497     0.52844406    -3.51331787
H      1.46688201     1.74625606     0.03576060
H      0.05563614     1.95839762    -1.00293437
H     -0.09152089     2.15623723     0.75910337
H      0.63410091    -0.45935230    -0.67227725
H      0.08046902     0.06268649     2.29724035
H      0.42697963    -1.51182527     1.56845656
H      1.67690225    -0.24665102     1.59093012
H     -3.29992797     0.42888747     0.38583358
H     -2.15682154     1.66684808    -0.33399028
H     -2.63140039    -1.19827700    -1.45726694
H     -0.40180113     0.85326903    -4.41460151
      18
Molecule      13767 -1726.27729423   CC(C)N1CC1C#N
C      0.40664866     1.53554403    -0.12008198
C      0.11483270     0.04715616     0.10944866
C      0.59095711    -0.39752772     1.49605007
N     -1.30221945    -0.37501985    -0.01305131
C     -2.38884367     0.56805941    -0.15958568
C     -2.01417818    -0.34673581    -1.29006371
C     -1.41794826     0.20525467    -2.48381940
N     -0.93191476     0.60429214    -3.45533686
H      1.48576153     1.70257888    -0.05208118
H      0.08607696     1.88307116    -1.10499786
H     -0.07019393     2.15599823     0.64664493
H      0.65762714    -0.53286407    -0.64632976
H      0.41618355    -1.46646649     1.63849590
H      1.65917896    -0.19476221     1.62104352
H      0.04958028     0.14218173     2.28077947
H     -3.29000463     0.35558752     0.41002749
H     -2.16909114     1.62351274    -0.29739363
H     -2.61885207    -1.22854927    -1.48870399
      18
Molecule      13768 -1753.78668184   CC(O)C1CC1C#C
C      0.01858714     1.45793732    -0.26065967
C      0.02839114    -0.00234921     0.19769241
O      0.60917741    -0.13396386     1.49171873
C     -1.35701328    -0.61555516     0.14938647
C     -1.92491817    -1.15270580    -1.13202880
C     -1.55470798    -2.11678951    -0.01278081
C     -0.43891155    -3.00381391    -0.16896991
C      0.48408652    -3.76344597    -0.30466002
H      1.02537546     1.87910511    -0.19580550
H     -0.33584601     1.54814892    -1.29212333
H     -0.64541955     2.05995540     0.37293440
H      0.68787567    -0.58367931    -0.45582185
H      0.08397175     0.39324121     2.10402790
H     -2.06915299    -0.13937346     0.82191437
H     -2.97736402    -1.00593612    -1.34679051
H     -1.28153005    -1.15862881    -2.00526937
H     -2.38822281    -2.53833563     0.54175539
H      1.30473045    -4.42805803    -0.41267985
      17
Molecule      13769 -1671.69401057   CC(O)C1CC1C#N
C      0.02438578     1.45845264    -0.23263310
C      0.02617450    -0.01178655     0.19018627
O      0.61203743    -0.18784042     1.47343610
C     -1.36869079    -0.60857054     0.13938539
C     -1.93597275    -1.15795874    -1.13420526
C     -1.57699953    -2.10927326    -0.00066539
C     -0.45475489    -2.99294150    -0.15541819
N      0.43911284    -3.71436817    -0.29392527
H      1.03677856     1.86578668    -0.17245962
H     -0.34287847     1.57760604    -1.25651340
H     -0.62369521     2.05160990     0.42522909
H      0.67404978    -0.58109688    -0.48620146
H      0.14061193     0.37692358     2.09603738
H     -2.07821484    -0.12817472     0.81060872
H     -2.98869120    -1.02045702    -1.35156131
H     -1.29220810    -1.18007787    -2.00673525
H     -2.39925430    -2.54250172     0.55842403
      17
Molecule      13770 -1628.18062146   CC(O)C1NC1C#C
C      0.01631139     1.40036000    -0.32606741
C      0.04458133    -0.01036195     0.26021693
O      0.57335187    -0.03001881     1.58224058
C     -1.33088700    -0.65001021     0.23235854
N     -1.81927919    -1.10821958    -1.06848101
C     -1.53790593    -2.11234238    -0.00989360
C     -0.45423726    -3.02902460    -0.23406052
C      0.43928502    -3.81639846    -0.39749965
H      1.01583446     1.84241381    -0.29811320
H     -0.33435151     1.37762317    -1.36162377
H     -0.66081806     2.04854943     0.24642053
H      0.72138991    -0.63633718    -0.32889928
H      0.09294963     0.62473678     2.10090239
H     -2.05003185    -0.18466639     0.90957679
H     -2.82351407    -0.97286933    -1.15003248
H     -2.39881948    -2.55360200     0.48850780
H      1.23401836    -4.50486716    -0.54536249
      16
Molecule      13771 -1545.61167051   CC(O)C1NC1C#N
C     -0.34622895     1.39212267     0.14427321
C      0.16914013    -0.01560193    -0.15688688
O      1.13353514    -0.02100855    -1.20287806
C      0.87914360    -0.60798927     1.03931901
N      0.03667736    -1.11615737     2.11620780
C      0.85581688    -2.07319163     1.34071406
C      0.13884200    -3.01250994     0.51166698
N     -0.41414667    -3.77467712    -0.15892212
H      0.48329918     2.05903019     0.40105478
H     -0.85966536     1.80796486    -0.72945243
H     -1.05756986     1.37014006     0.97507560
H     -0.68209459    -0.66632774    -0.40450881
H      0.71139492     0.31388364    -1.99991826
H      1.80677674    -0.09907397     1.29815193
H      0.46191697    -0.96405825     3.02659456
H      1.74186551    -2.49352163     1.80823626
      16
Molecule      13772 -1564.11629724   CC(O)C1OC1C#C
C      0.55852263     0.38139872    -0.49739567
C      0.00972441    -0.00694326     0.87253416
O     -0.22856567     1.14474588     1.68187193
C     -1.26286222    -0.84664497     0.83498762
O     -2.07146891    -0.84215801    -0.34258165
C     -1.48260942    -2.09035360     0.06286345
C     -0.50663428    -2.71034754    -0.79275175
C      0.27345745    -3.30825560    -1.48550958
H      1.42855056     1.02837444    -0.36026785
H      0.85449288    -0.49534745    -1.07607933
H     -0.20004920     0.91941872    -1.07479245
H      0.76453313    -0.57594990     1.42936273
H     -0.79921939     1.73809819     1.18016163
H     -1.83089497    -0.75965180     1.76337038
H     -2.20589042    -2.79374762     0.47734319
H      0.96906711    -3.82080665    -2.10346354
      15
Molecule      13773 -1479.63532494   CC(O)C1OC1C#N
C      0.56122012     0.35933061    -0.61493870
C      0.14425683    -0.06589094     0.79007235
O     -0.00747015     1.05825100     1.65364079
C     -1.13583114    -0.89007636     0.86839449
O     -2.12640428    -0.74448516    -0.15327091
C     -1.52903905    -2.03101579     0.01134107
C     -0.71699276    -2.54399108    -1.07073418
N     -0.08649107    -3.00876278    -1.92086949
H      1.42273103     1.02645596    -0.53525070
H      0.83885095    -0.49275374    -1.23835893
H     -0.25542237     0.88927165    -1.11513500
H      0.94156576    -0.66037756     1.25306450
H     -0.59936886     1.68349701     1.21951531
H     -1.54772233    -0.90719717     1.87860077
H     -2.18445584    -2.78704164     0.44234793
      18
Molecule      13774 -1722.90380332   CN(C)C1CC1C#N
C      1.01612247    -0.28950888    -1.00129447
N      0.00741441     0.09248404    -0.02315640
C     -0.11080023     1.54131360     0.08315421
C     -1.27248094    -0.54345065    -0.13293322
C     -1.80113472    -1.28583003    -1.33131642
C     -1.50507159    -2.05231079    -0.03869150
C     -0.43590608    -3.00564213     0.01016501
N      0.41553260    -3.78853334     0.06240009
H      1.97296289     0.15088077    -0.70665911
H      1.14811085    -1.37211355    -1.02385106
H      0.78323092     0.06151500    -2.02325634
H     -0.46780119     2.02377454    -0.84525233
H     -0.79844520     1.80418158     0.89249262
H      0.86896553     1.96353648     0.32533665
H     -2.02132040     0.00495817     0.42940090
H     -2.84062557    -1.17968134    -1.62101720
H     -1.12134914    -1.47119353    -2.15408481
H     -2.36059149    -2.34911594     0.55922690
      20
Molecule      13775 -1916.92659359   CC(C)C1CC1C=O
C      0.20324013     1.48449410     0.15256173
C     -0.15160475    -0.00181117    -0.00724887
C     -1.67019559    -0.20531920    -0.09958084
C      0.55555437    -0.57288666    -1.22720792
C      1.94915436    -1.09617494    -1.16989916
C      0.80372477    -2.07001427    -1.43793141
C      0.46202375    -3.06484574    -0.39917739
O      0.01552080    -4.16333804    -0.62760316
H      1.28420057     1.62832563     0.24577996
H     -0.13719205     2.06253652    -0.71474386
H     -0.27448304     1.90805260     1.04170885
H      0.21098181    -0.52684007     0.88553444
H     -2.07813171     0.30294708    -0.98128007
H     -1.92932971    -1.26567286    -0.17772845
H     -2.17512760     0.20320422     0.78164755
H      0.28380437    -0.06596191    -2.15160825
H      2.63671871    -0.90373804    -1.98539420
H      2.42098657    -1.16403606    -0.19344278
H      0.68468697    -2.44624150    -2.44823858
H      0.66271083    -2.73919248     0.64773673
      19
Molecule      13776 -1797.21033709   CC(C)C1CN1C=O
C     -0.19987251     1.45278028     0.39682505
C     -0.03502763    -0.04996281     0.11101074
C      0.83360016    -0.72870366     1.17826402
C     -1.39631453    -0.69334137    -0.13205069
C     -1.70874252    -2.14122348     0.14946189
N     -2.31015932    -1.08872046     0.92655280
C     -2.25392661    -0.93605906     2.29310186
O     -2.28128372    -1.84113289     3.09381349
H      0.77311166     1.95335589     0.41212018
H     -0.81736672     1.94009604    -0.36466792
H     -0.67485125     1.62105837     1.36963147
H      0.49041154    -0.14327982    -0.85064335
H      0.35871922    -0.72593483     2.16405524
H      1.06590766    -1.76514020     0.91931148
H      1.78353889    -0.19392652     1.27379205
H     -1.91457555    -0.25178246    -0.98419774
H     -2.37266691    -2.68543912    -0.51738753
H     -0.95979003    -2.74946843     0.64799628
H     -2.26646386     0.13104410     2.58686046
      19
Molecule      13777 -1792.25803236   CC(C)C1NC1C=O
C     -0.65297721     2.44037280     1.30697591
C     -0.63305113     1.35587022     0.22051127
C      0.41450195     0.27343815     0.51357966
C     -2.01489073     0.74184100     0.08661291
N     -3.01151641     1.45261451    -0.69957444
C     -2.56170540     0.12441204    -1.17346852
C     -1.79791422     0.11685544    -2.45138703
O     -1.66722475    -0.86178926    -3.14434597
H      0.32561390     2.92203817     1.39746928
H     -1.39330323     3.21141743     1.07401306
H     -0.90363169     2.01217512     2.28526396
H     -0.38529858     1.83862870    -0.73138983
H      0.19481857    -0.24222884     1.45609669
H      0.44544142    -0.48046491    -0.27943977
H      1.41304755     0.71222896     0.60301950
H     -2.35968238     0.24647976     0.99673831
H     -3.93865627     1.37982550    -0.29063062
H     -3.21344007    -0.73719041    -1.04937998
H     -1.35704512     1.09837724    -2.72927657
      18
Molecule      13778 -1727.20412571   CC(C)C1OC1C=O
C     -0.91873061     2.63179162     0.95873528
C     -0.70585713     1.32694385     0.17518261
C      0.36584597     0.43994291     0.82331639
C     -2.01717433     0.57934858     0.08109984
O     -3.01154234     1.08615122    -0.79239148
C     -2.47073608    -0.19152845    -1.11389676
C     -1.62544042    -0.31024088    -2.34193821
O     -1.11187600     0.61015918    -2.92562350
H      0.01056357     3.20759016     1.00652958
H     -1.68155489     3.25170885     0.47965061
H     -1.23973683     2.43030960     1.98780845
H     -0.39852027     1.58275137    -0.84288882
H      0.54578247    -0.46864241     0.23924429
H      1.31429634     0.97917755     0.90415547
H      0.07153338     0.13578760     1.83502758
H     -2.41096641     0.22062732     1.03716413
H     -3.14163436    -1.03621050    -0.94718517
H     -1.49083545    -1.36214299    -2.68245926
      19
Molecule      13779 -1787.86044601   CC(C)N1CC1C=O
C     -0.12168760     1.59733098     0.24209590
C      0.11998806     0.09356947     0.09129116
C      0.88169769    -0.48427708     1.28362655
N     -1.19671936    -0.55734131    -0.00535410
C     -1.80814565    -0.70491179    -1.29798704
C     -1.34620591    -1.92191159    -0.53614756
C     -0.21358861    -2.70115898    -1.09894102
O     -0.14064674    -3.90454107    -1.03617599
H      0.82957594     2.13310072     0.31440358
H     -0.67130853     1.99529496    -0.61658340
H     -0.70762380     1.79976296     1.14377159
H      0.71608567    -0.06082657    -0.82330834
H      0.30534606    -0.34718202     2.20365845
H      1.07058755    -1.55526873     1.16019269
H      1.84701757     0.01695795     1.40021931
H     -2.87413182    -0.50653454    -1.37048187
H     -1.22795175    -0.42911411    -2.18007507
H     -2.07746741    -2.53508058    -0.01571981
H      0.57458101    -2.10476931    -1.60830984
      18
Molecule      13780 -1730.18354067   CC(O)C1CC1C=O
C     -0.04671323     1.04266029     0.90244739
C     -0.15587812     0.33047792    -0.44467355
O      0.98159281    -0.48927566    -0.70235899
C     -1.46476988    -0.43659121    -0.58383233
C     -1.60937681    -1.63002692    -1.45917940
C     -1.74812720    -1.80637326     0.04980424
C     -0.72772059    -2.59000632     0.78393002
O     -0.93085908    -3.12954492     1.84668450
H      0.87590037     1.62883954     0.95153100
H     -0.89102278     1.72086496     1.05793728
H     -0.04952564     0.31808291     1.72562996
H     -0.15626552     1.08751305    -1.24207712
H      1.39105330    -0.71258492     0.13914091
H     -2.32739451     0.22452948    -0.53615016
H     -2.50058394    -1.75020386    -2.06415276
H     -0.69647627    -2.02110748    -1.89602639
H     -2.74473410    -1.92987742     0.46106475
H      0.25540717    -2.67756249     0.27511342
      17
Molecule      13781 -1612.56002825   CC(O)C1CN1C=O
C     -0.18819232     1.45288472    -0.13591920
C     -0.05113650    -0.07031659    -0.07202933
O     -1.30534947    -0.72183063    -0.18476143
C      0.85027952    -0.61307823    -1.16853921
C      0.72055389    -2.02980586    -1.65499924
N      0.35670354    -0.91487171    -2.49745229
C     -0.90296172    -0.70532784    -3.03197113
O     -1.59239395    -1.56497547    -3.52071151
H      0.79058000     1.93751141    -0.06468747
H     -0.66192966     1.76203344    -1.07211535
H     -0.79865565     1.81906988     0.69755903
H      0.43054598    -0.33770820     0.88476406
H     -1.93934842    -0.27201461     0.38110116
H      1.84585580    -0.17069938    -1.15225519
H      1.60967997    -2.58310438    -1.94493292
H     -0.09978861    -2.61882803    -1.25667801
H     -1.16620218     0.36917177    -3.05499167
      17
Molecule      13782 -1604.71364985   CC(O)C1NC1C=O
C     -0.09113548     1.51338430     0.38019103
C     -0.00137438     0.00439436     0.15489038
O      0.76450760    -0.64100033     1.16647583
C     -1.38360426    -0.61716509     0.01630447
N     -1.83488087    -0.95322793    -1.32883828
C     -1.58528219    -2.05294891    -0.37005670
C     -0.43496529    -2.95298073    -0.67136863
O     -0.37018530    -4.09030658    -0.27868212
H      0.90967718     1.94315987     0.46814878
H     -0.61147605     2.00052900    -0.45074983
H     -0.64324377     1.73847687     1.30165814
H      0.54426498    -0.18649188    -0.77370020
H      0.32273130    -0.50870981     2.01266980
H     -2.12662711    -0.23239306     0.71731368
H     -2.83508196    -0.80838105    -1.43600685
H     -2.43260303    -2.56623280     0.07818884
H      0.35760063    -2.49945946    -1.30242068
      16
Molecule      13783 -1540.40459694   CC(O)C1OC1C=O
C     -0.20542908     1.17463236     0.93891511
C     -0.06656173     0.26020923    -0.27848083
O      1.01716688    -0.64899194    -0.14324296
C     -1.37940518    -0.44988760    -0.57650158
O     -1.42888859    -1.35332547    -1.67124376
C     -1.61059827    -1.89717717    -0.36320458
C     -0.54280840    -2.84273718     0.11381669
O     -0.57374824    -3.35489172     1.20611165
H      0.73935116     1.69101838     1.12727163
H     -0.98359446     1.92809187     0.78497757
H     -0.47206295     0.59598193     1.83181588
H      0.17395606     0.86696183    -1.16156511
H      1.10377367    -0.88067082     0.78841058
H     -2.25637878     0.19883498    -0.50484259
H     -2.62442918    -2.21328022    -0.11278574
H      0.24372213    -3.05704186    -0.63391330
      18
Molecule      13784 -1734.56355676   CC(=O)C1CC1CO
C     -0.05527920     1.50194864    -0.04174000
C      0.06448384    -0.00247558    -0.20640490
O      1.12611364    -0.52886248    -0.47442559
C     -1.20166140    -0.77571333    -0.02862734
C     -1.35044963    -2.11268795    -0.74062753
C     -1.23088434    -2.09921273     0.74324974
C     -0.01502254    -2.65687442     1.43969512
O     -0.25212469    -4.04907267     1.62645359
H      0.92008206     1.97071248    -0.17520982
H     -0.76289202     1.90641639    -0.77492343
H     -0.45400291     1.74579237     0.94973945
H     -2.09441991    -0.16761970     0.07293199
H     -2.30782991    -2.33503537    -1.19741315
H     -0.47766097    -2.42865426    -1.30203097
H     -2.15002181    -2.25582185     1.30145880
H      0.87953896    -2.47185818     0.83534331
H      0.12177556    -2.14942666     2.40895423
H      0.54299977    -4.43295348     2.00740991
      17
Molecule      13785 -1608.69017736   CC(=O)C1NC1CO
C      0.70182028     1.35298697     0.24722503
C     -0.33882199     0.27291631     0.01410866
O     -1.10083195    -0.08718926     0.88139969
C     -0.35916608    -0.30035618    -1.37975709
N     -0.93384936    -1.64642930    -1.56150690
C     -1.63014873    -0.51098606    -2.15988793
C     -3.01640076    -0.24525106    -1.61681707
O     -3.93091527    -1.20478305    -2.12799617
H      0.59727335     1.75710656     1.25429816
H      1.70941547     0.93952605     0.11962479
H      0.59370064     2.15665389    -0.49047935
H      0.50992128    -0.04114917    -1.98163947
H     -0.39359878    -2.15289741    -2.25782626
H     -1.53794017    -0.37751275    -3.23735352
H     -2.99244086    -0.24811445    -0.52267111
H     -3.37320361     0.73204885    -1.95862763
H     -3.65583551    -2.05523557    -1.76729662
      16
Molecule      13786 -1544.66915129   CC(=O)C1OC1CO
C      0.62049674    -0.20887088    -0.44996335
C     -0.31079085     0.84981648     0.09703526
O      0.00272873     2.01091351     0.22320197
C     -1.73171706     0.44130750     0.42450186
O     -2.08825551    -0.94102947     0.37924080
C     -2.11892471    -0.28118777     1.65312938
C     -1.15338852    -0.78126535     2.69844751
O     -1.59188215    -2.01215658     3.24389325
H      1.63372542     0.18956421    -0.51015153
H      0.59367080    -1.12493722     0.14372034
H      0.27833301    -0.48834235    -1.45436944
H     -2.46941497     1.12878507     0.00923420
H     -3.12909455    -0.10950485     2.02789397
H     -0.13828473    -0.85729100     2.28523321
H     -1.11916389    -0.06965569     3.53019655
H     -1.66237175    -2.63827792     2.51454884
      17
Molecule      13787 -1618.18125808   CC(=O)N1CC1CO
C     -0.10847591     1.33127862     0.05215838
C      0.02620787    -0.17607138    -0.00668567
O     -0.26969882    -0.91908409     0.90450532
N      0.60748641    -0.66963973    -1.17107817
C      0.19670811    -0.49103046    -2.54773780
C      0.14360048    -1.83954052    -1.88365563
C      1.16246275    -2.92999501    -2.10234426
O      1.27259313    -3.74719483    -0.95363911
H      0.79964854     1.81877552    -0.31259467
H     -0.93599218     1.65944910    -0.58706474
H     -0.31485608     1.63454652     1.07829363
H     -0.75155402     0.00412103    -2.74601991
H      0.99054016    -0.25857356    -3.25363314
H     -0.84443459    -2.19871594    -1.59760784
H      0.85376902    -3.58516322    -2.92448165
H      2.12555688    -2.47089635    -2.37764378
H      1.29811287    -3.16257406    -0.18588859
      20
Molecule      13788 -1924.58660168   CCC1CC1C(C)=O
C     -0.03165098     1.55682949    -0.16201923
C     -0.00158030     0.09786725     0.31004418
C     -1.36245039    -0.55782697     0.19673303
C     -1.83933984    -1.17353117    -1.07554932
C     -1.55611374    -2.08065582     0.11087493
C     -0.38081322    -2.99766994     0.04863999
C     -0.44172077    -4.21211474     0.95852227
O      0.57071198    -2.79825813    -0.68031646
H      0.95396710     2.02160107    -0.06176334
H     -0.32980434     1.62381398    -1.21346647
H     -0.74185289     2.15301972     0.42225419
H      0.72600015    -0.47140738    -0.27340506
H      0.33331576     0.05937380     1.35491922
H     -2.13232533    -0.07706704     0.79739811
H     -2.87310039    -1.05180216    -1.37878407
H     -1.12073569    -1.25417799    -1.88485886
H     -2.40983707    -2.46802947     0.65728766
H     -1.30773631    -4.83302293     0.70082694
H      0.47221071    -4.79851423     0.85919822
H     -0.57438264    -3.90134449     2.00119149
      19
Molecule      13789 -1819.01942869   CCC1CC1C(N)=O
C      0.01694565     1.55368506    -0.03147004
C     -0.31742388     0.07542973    -0.26398935
C      0.59708514    -0.55573168    -1.29424592
C      1.94086610    -1.10275449    -0.92758774
C      0.85553468    -2.06177079    -1.37391457
C      0.27575738    -2.98666992    -0.34942165
N     -0.29801838    -4.11788917    -0.86450932
O      0.31949687    -2.78081469     0.85228711
H      1.04079925     1.67162057     0.33851731
H     -0.06949449     2.13534688    -0.95654992
H     -0.65958654     1.99837690     0.70493035
H     -0.24350794    -0.48216093     0.67266242
H     -1.35858479    -0.01431266    -0.60156154
H      0.54045180    -0.08851974    -2.27585270
H      2.78457264    -0.94745112    -1.59040594
H      2.17882705    -1.15487383     0.12969818
H      0.93801902    -2.47096909    -2.37626539
H     -0.47700113    -4.22043870    -1.84794120
H     -0.78831742    -4.72136389    -0.22446105
      19
Molecule      13790 -1805.71560044   CCC1CN1C(C)=O
C     -0.34389972     1.38487710    -0.31597337
C     -0.01554505    -0.10490890    -0.16176779
C      0.88822687    -0.62860499    -1.25831805
C      0.94945108    -2.09896857    -1.58359472
N      0.36659559    -1.14775054    -2.50376495
C     -0.92971199    -1.10491394    -2.99351559
C     -1.39054298    -2.39677694    -3.64560303
O     -1.60852773    -0.09918940    -2.96738419
H      0.56999312     1.98952009    -0.31917186
H     -0.87753446     1.55592742    -1.25285664
H     -0.96744659     1.73228785     0.51336070
H      0.48863653    -0.28057006     0.79769984
H     -0.94051838    -0.69229970    -0.14359809
H      1.81379490    -0.06592930    -1.38394440
H      1.88628614    -2.55981509    -1.88800816
H      0.27520179    -2.75435648    -1.03462747
H     -1.71404373    -3.10740641    -2.87637295
H     -2.23803740    -2.18262618    -4.29678551
H     -0.58417416    -2.86821855    -4.21291938
      18
Molecule      13791 -1697.12194928   CCC1CN1C(N)=O
C     -0.29989033     1.42817082    -0.37440212
C     -0.07831206    -0.07682775    -0.18462983
C      0.86768155    -0.66997581    -1.20795794
C      0.87218299    -2.14168799    -1.49763920
N      0.41714018    -1.18105724    -2.49262665
C     -0.89646719    -1.10203128    -2.96789596
N     -1.35515547    -2.29704458    -3.48489485
O     -1.55959374    -0.08435960    -2.96621635
H      0.64947189     1.97374960    -0.32841792
H     -0.76590877     1.61760723    -1.34305331
H     -0.94885761     1.82656299     0.41145872
H      0.34760018    -0.27067157     0.80886787
H     -1.03730806    -0.60422928    -0.22535826
H      1.82583094    -0.15489391    -1.27867469
H      1.80047303    -2.66209301    -1.72131830
H      0.11424649    -2.74554771    -1.00257539
H     -0.67407999    -2.98417279    -3.76677695
H     -2.16126109    -2.20662154    -4.08340789
      19
Molecule      13792 -1797.33772152   CCC1NC1C(C)=O
C      0.62280508     1.74706945     0.18796115
C     -0.13003850     0.42179005     0.02178965
C      0.31475437    -0.31372097    -1.22139740
N      1.54823309    -1.08513956    -1.13379054
C      0.28840017    -1.81480800    -1.37121157
C     -0.21197181    -2.72423671    -0.28245849
C     -1.16453838    -3.81381158    -0.74395585
O      0.09943699    -2.59250089     0.87912293
H      1.69906260     1.56777865     0.27158011
H      0.45703816     2.41539859    -0.66513339
H      0.29608511     2.27283476     1.08995931
H      0.03992208    -0.22060399     0.88823098
H     -1.20968981     0.60907449    -0.04387649
H      0.13222715     0.22399303    -2.15375048
H      2.07798566    -1.03560129    -1.99990922
H      0.09723519    -2.17665773    -2.37999519
H     -0.65232616    -4.49592372    -1.43311734
H     -1.53276434    -4.37287009     0.11659302
H     -2.00716721    -3.38055875    -1.29532905
      18
Molecule      13793 -1691.71658271   CCC1NC1C(N)=O
C      0.50933425     1.72272931     0.11986069
C     -0.19746605     0.37546513    -0.06741743
C      0.36247657    -0.38447321    -1.24820750
N      1.61188634    -1.11430341    -1.04181200
C      0.39530795    -1.88264992    -1.35144551
C     -0.14006255    -2.78056752    -0.26425596
N     -0.85550598    -3.84710765    -0.73896960
O      0.03091792    -2.59242814     0.92355218
H      1.57877715     1.57218661     0.29680485
H      0.40061984     2.36309171    -0.76358526
H      0.09829452     2.26590493     0.97597440
H     -0.08760488    -0.24170975     0.82625195
H     -1.27193275     0.53387439    -0.22787769
H      0.24190966     0.12152552    -2.20814839
H      2.20738086    -1.07171211    -1.86420051
H      0.30298587    -2.28537180    -2.35944633
H     -1.08493495    -3.95406197    -1.71107127
H     -1.32247106    -4.43430744    -0.06757265
      18
Molecule      13794 -1734.26674479   CCC1OC1C(C)=O
C      1.48618177     1.03757195     0.30400117
C      0.30061119     0.06799479     0.22324841
C     -0.02200113    -0.30242110    -1.20440108
O      0.85477524    -1.19920602    -1.89223488
C     -0.48886932    -1.62862691    -1.66237814
C     -0.73646885    -2.79508131    -0.73328175
C      0.46696392    -3.53941804    -0.19868718
O     -1.87726946    -3.12563754    -0.50207924
H      2.38544129     0.58450192    -0.12378202
H      1.28100389     1.96077271    -0.24858137
H      1.70017610     1.30918103     1.34148194
H      0.50957064    -0.82913343     0.81259583
H     -0.59358476     0.52892048     0.66143218
H     -0.33598457     0.54284079    -1.82218607
H     -1.13290909    -1.65147841    -2.54229336
H      1.23119243    -2.86131499     0.18650633
H      0.14978130    -4.25036371     0.56502034
H      0.93635840    -4.08206068    -1.02886326
      17
Molecule      13795 -1632.23558765   CCC1OC1C(N)=O
C      1.36566421     1.14937687     0.31787443
C      0.25532876     0.09608051     0.21283196
C      0.03384323    -0.34428510    -1.21264040
O      1.01050551    -1.21147103    -1.81165912
C     -0.31893503    -1.71463483    -1.63483076
C     -0.52563567    -2.85664153    -0.66609586
N      0.60528162    -3.25886872    -0.02533958
O     -1.62582003    -3.34690829    -0.50468790
H      2.31568274     0.74963903    -0.04965489
H      1.12714859     2.03998685    -0.27354550
H      1.50748976     1.46524519     1.35519622
H      0.49403566    -0.77123070     0.83434507
H     -0.68973765     0.50773949     0.58897769
H     -0.28780554     0.45280867    -1.88692800
H     -0.90287468    -1.83480340    -2.54595204
H      1.49561772    -2.89228235    -0.31931048
H      0.56236182    -4.07646345     0.56011617
      19
Molecule      13796 -1793.85441645   CCN1CC1C(C)=O
C     -0.23086373     1.63034642    -0.44921815
C     -0.43947111     0.12001851    -0.36900618
N      0.59721576    -0.55276853    -1.15966673
C      1.83905059    -0.90159100    -0.51627989
C      0.89452580    -1.98456694    -0.95580138
C      0.21379375    -2.80726228     0.10084539
C     -0.21090986    -4.19812169    -0.33104203
O      0.00893159    -2.39466745     1.22425163
H      0.72338444     1.91886246     0.00388193
H     -0.22787541     1.96924004    -1.48913787
H     -1.02849932     2.15323464     0.08712305
H     -0.45385125    -0.21313190     0.67520676
H     -1.40633909    -0.14674017    -0.81197283
H      2.74827038    -0.73157937    -1.08757144
H      1.91831531    -0.76197316     0.56085544
H      1.09578704    -2.51172135    -1.88562651
H      0.65168718    -4.76071828    -0.70682924
H     -0.66039338    -4.72745552     0.50942089
H     -0.92915422    -4.13450374    -1.15692046
      18
Molecule      13797 -1688.81435142   CCN1CC1C(N)=O
C     -0.37367601     1.61598828    -0.55411047
C     -0.53900430     0.09978514    -0.49297424
N      0.58763797    -0.53934135    -1.18330659
C      1.77929659    -0.84771336    -0.42223663
C      0.91376936    -1.95217423    -0.94149082
C      0.15884702    -2.77949061     0.06550610
N     -0.19948697    -4.01638130    -0.38922545
O     -0.10670860    -2.40040218     1.19361020
H      0.52528964     1.93392887    -0.01557134
H     -0.28597487     1.95790360    -1.58948419
H     -1.23339000     2.11210537    -0.09340724
H     -0.63888799    -0.23841652     0.54488858
H     -1.45153925    -0.19701203    -1.02402910
H      2.73091904    -0.64132679    -0.90543294
H      1.74919182    -0.70679270     0.65675642
H      1.21850555    -2.48170398    -1.84291267
H     -0.08464979    -4.28987760    -1.34890364
H     -0.75005697    -4.60099379     0.21807258
      18
Molecule      13799 -1728.81808007   COC1CC1C(C)=O
C      0.14600187     1.35003084     0.06609856
O     -0.44806439     0.24199454    -0.58260235
C      0.44652565    -0.48704192    -1.34862729
C      1.39588418    -1.45351555    -0.71337281
C      0.19598827    -1.97862937    -1.48051889
C     -0.93102664    -2.58304948    -0.69047692
C     -2.03375478    -3.22327331    -1.51267619
O     -0.96361310    -2.55302792     0.51857543
H      0.94449013     1.03625449     0.75212002
H      0.56745413     2.06449360    -0.65736853
H     -0.64324827     1.84514108     0.63555675
H      0.77972984     0.02420829    -2.25451697
H      2.38468770    -1.58408082    -1.13777009
H      1.31047678    -1.58138856     0.36061640
H      0.34196771    -2.38886268    -2.47447315
H     -1.62924461    -4.04160561    -2.11976119
H     -2.81471364    -3.60576408    -0.85483813
H     -2.45817656    -2.49003929    -2.20787524
      17
Molecule      13800 -1621.84089330   COC1CC1C(N)=O
C     -0.09423924     0.81170072    -0.38906703
O     -0.50183776    -0.27363363     0.43735940
C      0.47835728    -0.65696595     1.33890584
C      0.36566621    -2.04234547     1.88854937
C      1.49854761    -1.70474863     0.93600110
C      1.54863609    -2.18059399    -0.49639094
N      0.93415535    -3.36906657    -0.75324587
O      2.11728519    -1.53997520    -1.36239248
H      0.79367187     0.55135274    -0.97516076
H     -0.93006630     1.02704521    -1.05826058
H      0.11671547     1.70726527     0.21450262
H      0.82508086     0.13956884     1.99937937
H      0.59219676    -2.21928160     2.93387652
H     -0.46428338    -2.62156401     1.49734242
H      2.49172146    -1.58287518     1.35762637
H      0.58208864    -3.95432411    -0.01763682
H      0.99589793    -3.74085380    -1.68696426
      17
Molecule      13801 -1629.18777416   NC(=O)C1CC1CO
N     -0.02162294     1.27223886     0.34382616
C      0.01069900     0.08336814    -0.32789980
O      0.98163529    -0.25495575    -0.98541291
C     -1.22938266    -0.74572818    -0.18464463
C     -1.56577327    -1.72063717    -1.29706985
C     -1.14763130    -2.25371740     0.03402464
C      0.16231832    -2.97885271     0.21283891
O     -0.08094467    -4.35084195    -0.08745386
H      0.76693991     1.89063993     0.24995222
H     -0.82941959     1.58793848     0.84965002
H     -2.06298663    -0.25377823     0.30727069
H     -2.60200534    -1.80419208    -1.60346833
H     -0.83426434    -1.76951349    -2.09617886
H     -1.94169582    -2.64908101     0.66203131
H      0.92114628    -2.54212174    -0.44467374
H      0.50999466    -2.86242649     1.25283453
H      0.76340106    -4.80993279    -0.05755434
      16
Molecule      13802 -1503.31188472   NC(=O)C1NC1CO
N      0.23974243     1.10999791    -0.70943807
C      0.06341252     0.22239172     0.31530803
O      0.92475134     0.00761476     1.14459604
C     -1.30164552    -0.42342156     0.32605145
N     -1.39558120    -1.76792878     0.91893395
C     -2.08242061    -0.65906275     1.58459572
C     -1.58646042    -0.33115620     2.97536302
O     -2.05382923    -1.30383202     3.90077665
H      1.13958176     1.55293868    -0.79789125
H     -0.42624024     1.22153528    -1.45297256
H     -1.90385885    -0.22961286    -0.56058967
H     -2.04678360    -2.33316520     0.38107852
H     -3.16515667    -0.60708601     1.47292935
H     -0.49506713    -0.25976590     2.96922755
H     -2.00069786     0.62830247     3.30296112
H     -1.62441775    -2.13155819     3.65721278
      15
Molecule      13803 -1442.40330562   NC(=O)C1OC1CO
N      0.62022168    -0.43649824    -0.01467860
C     -0.20951746     0.63926939    -0.08170431
O      0.14713844     1.77914025    -0.30183087
C     -1.67194988     0.31629675     0.13775120
O     -2.03957639    -1.04547392     0.38325213
C     -2.23482072    -0.08622460     1.44030729
C     -1.43038107    -0.29464031     2.69826642
O     -1.98726508    -1.33059131     3.49065919
H      1.59147797    -0.31030861    -0.24729707
H      0.22917608    -1.36256676     0.03332289
H     -2.32161698     0.86289802    -0.54369815
H     -3.28559268     0.14726967     1.61592192
H     -0.37893988    -0.48676320     2.44936970
H     -1.47219841     0.61386573     3.30836663
H     -1.96840207    -2.13660567     2.96318556
      16
Molecule      13804 -1513.15813579   NC(=O)N1CC1CO
N     -0.01933250     0.98452175    -0.15066591
C     -0.12540664    -0.38070768    -0.08428773
O      0.75282475    -1.12918482    -0.48737353
N     -1.29765120    -0.82131641     0.52936256
C     -2.64659628    -0.54500592     0.05445747
C     -2.09412192    -1.93976076     0.04938544
C     -1.73953670    -2.62842285    -1.25489469
O     -0.64028871    -3.49265900    -1.11361810
H      0.90411571     1.33484535    -0.34939224
H     -0.59593607     1.54504886     0.45525520
H     -3.36491567    -0.23802778     0.80997761
H     -2.74651719    -0.04528789    -0.90688111
H     -2.40198296    -2.61512765     0.84523233
H     -2.59373327    -3.23750795    -1.57345598
H     -1.57261397    -1.86591554    -2.03378824
H      0.10569432    -2.91469734    -0.87830177
      22
Molecule      13808 -2031.67987770   CC(C)C1CC1CO
C      0.68338596     1.05669895    -0.98819840
C      1.40095369    -0.25499078    -0.63485903
C      2.88638637    -0.19149290    -1.02092916
C      1.22946402    -0.56916663     0.84322257
C     -0.01483342    -1.23497631     1.37516389
C      1.30809280    -1.96014934     1.43667885
C      1.53677040    -3.19998693     0.61332362
O      0.97091673    -4.29988898     1.31833197
H      1.11553519     1.89861757    -0.43408499
H      0.77332321     1.28187393    -2.05616757
H     -0.38087262     1.00565707    -0.73864726
H      0.93078795    -1.05629540    -1.21936522
H      3.40104487     0.59564163    -0.45704183
H      3.39564572    -1.13685527    -0.80948377
H      3.01043834     0.03001815    -2.08636462
H      1.64844845     0.20664726     1.48286183
H     -0.45980716    -0.87586924     2.29647595
H     -0.73604582    -1.59580280     0.64723248
H      1.76876294    -2.02455841     2.41893674
H      1.07550481    -3.09342957    -0.38022281
H      2.61711243    -3.35333833     0.45637557
H      1.18486532    -5.10334637     0.83462892
      21
Molecule      13809 -1911.25390799   CC(C)C1NC1CO
C      0.69189043     0.98624232    -0.02338764
C      0.06584225    -0.10944640     0.85124559
C     -0.16739120     0.37728795     2.28806110
C     -1.23284470    -0.58732973     0.22873870
N     -1.14664967    -1.52593695    -0.90315720
C     -1.80544005    -1.95647087     0.35023799
C     -1.13687799    -3.12698348     1.03467673
O     -1.25816390    -4.30259272     0.25067757
H      1.65261106     1.31580199     0.38513333
H      0.85960800     0.62026204    -1.04057299
H      0.03770731     1.86489425    -0.08174499
H      0.76230085    -0.95474863     0.87355554
H     -0.58045155    -0.41601673     2.91936361
H      0.76814572     0.71866818     2.74240000
H     -0.87031073     1.21888792     2.30885976
H     -1.97602542     0.20771563     0.13820210
H     -1.83907413    -1.30166148    -1.61173661
H     -2.89196314    -2.02817023     0.32634590
H     -0.08271523    -2.89960903     1.24470947
H     -1.62810668    -3.33958612     1.99022389
H     -0.90291767    -4.07152076    -0.61624564
      20
Molecule      13810 -1848.25885991   CC(C)C1OC1CO
C      0.48552316     0.66960920     1.54660081
C     -0.35913448    -0.55592072     1.92598629
C     -1.03246763    -0.38073486     3.29463081
C     -1.40401251    -0.80630572     0.85726017
O     -0.96584034    -1.33349997    -0.40017401
C     -1.87526160    -2.12167276     0.39166030
C     -1.33931966    -3.45719297     0.84426338
O     -1.22709555    -4.34960870    -0.25269701
H      1.27296075     0.84538315     2.28621915
H      0.95625380     0.52960560     0.56938865
H     -0.13376211     1.57321368     1.49740718
H      0.30709152    -1.42403035     1.96868088
H     -1.72733712     0.46729099     3.28556954
H     -1.59816588    -1.27244814     3.58314115
H     -0.28674762    -0.18721334     4.07179365
H     -2.11600132     0.01803340     0.74989044
H     -2.87951610    -2.17600939    -0.03336915
H     -0.37677410    -3.33519075     1.35859973
H     -2.04036944    -3.92108420     1.54693855
H     -0.67058004    -3.91129967    -0.90671747
      21
Molecule      13811 -1905.32206098   CC(C)N1CC1CO
C      2.00135637     0.84335395    -0.51228565
C      1.53917295    -0.59892125    -0.73131150
C      2.59761758    -1.41142944    -1.48214696
N      1.32092322    -1.22100202     0.58396136
C      0.09401538    -0.90871829     1.30471695
C      0.32296701    -2.27537959     0.75156193
C     -0.54290637    -2.84194561    -0.36805202
O     -1.36308943    -1.90801864    -1.05284450
H      2.91938696     0.86367139     0.08408028
H      2.19786415     1.33447208    -1.47042817
H      1.24108050     1.42698790     0.01627396
H      0.61301550    -0.58618739    -1.32411430
H      3.53391042    -1.43234477    -0.91521725
H      2.27555019    -2.44585857    -1.63542741
H      2.79486430    -0.97210320    -2.46510568
H      0.19176288    -0.71228960     2.36986467
H     -0.64314465    -0.28881309     0.79553773
H      0.64632402    -3.05604250     1.44137558
H      0.08844150    -3.29522545    -1.14014684
H     -1.14802922    -3.65563877     0.06163278
H     -2.01809196    -1.58088998    -0.42792722
      20
Molecule      13812 -1851.59846530   CC(O)C1CC1CO
C      0.08533693     1.33841947    -0.17413670
C      0.11126985    -0.18546602    -0.07391152
O      0.79488003    -0.75450509    -1.20934731
C      0.71025049    -0.66489184     1.23230499
C     -0.16416438    -1.05008497     2.40379187
C      0.61468400    -2.11175140     1.66980928
C     -0.08495680    -3.14481470     0.80749302
O      0.67834403    -3.52262329    -0.31929935
H      1.09949534     1.74934829    -0.09537309
H     -0.33921799     1.65359485    -1.13076414
H     -0.51084415     1.76861707     0.63638045
H     -0.91043001    -0.56558768    -0.17180616
H      1.71542998    -0.46985943    -1.16887988
H      1.64290714    -0.16253743     1.48628493
H      0.14431863    -0.76092971     3.40216749
H     -1.23944541    -1.02702219     2.25014267
H      1.49999300    -2.49357215     2.17105791
H     -0.24920436    -4.05702083     1.39258034
H     -1.08346480    -2.77673380     0.51750888
H      0.81226067    -2.71155688    -0.83437183
      19
Molecule      13813 -1724.18580517   CC(O)C1NC1CO
C     -0.10845093     1.46351333    -0.31073096
C      0.04384525     0.02779635     0.19108720
O      0.73492578    -0.03014361     1.43647514
C     -1.30104002    -0.67000356     0.28109267
N     -1.79109258    -1.34613999    -0.93329477
C     -1.48547534    -2.14356060     0.27566524
C     -0.37608298    -3.15589194     0.11345053
O     -0.79340968    -4.23011726    -0.71447243
H      0.86772313     1.95165135    -0.37140603
H     -0.57366929     1.47847767    -1.30114921
H     -0.74258197     2.04860640     0.36831942
H      0.67579144    -0.52485682    -0.50926867
H      0.24382155     0.50247374     2.07182169
H     -2.03818809    -0.11068016     0.86173731
H     -2.79380632    -1.21843242    -1.03513350
H     -2.34080552    -2.52078286     0.83449472
H      0.52900364    -2.67728580    -0.28240304
H     -0.12090331    -3.59244236     1.08426998
H     -1.06837301    -3.82949865    -1.54754730
      18
Molecule      13814 -1660.80170121   CC(O)C1OC1CO
C     -0.10099173     1.37614957    -0.34470648
C      0.06906323     0.02553040     0.34870914
O      0.65947943     0.15003721     1.63845706
C     -1.26089733    -0.69957252     0.45849753
O     -1.81516017    -1.25039596    -0.73919093
C     -1.45758295    -2.15015713     0.33103303
C     -0.38460656    -3.15831922     0.00644517
O     -0.89226629    -4.17740102    -0.84005398
H      0.86058420     1.89140658    -0.41464454
H     -0.50781680     1.24222024    -1.35123902
H     -0.79596561     2.01572248     0.21483391
H      0.76870791    -0.58478292    -0.22854947
H      0.16418035     0.81597899     2.12823134
H     -1.99107294    -0.16181987     1.07270162
H     -2.32447015    -2.58288126     0.83369834
H      0.48886776    -2.66642065    -0.44092173
H     -0.05552446    -3.65574331     0.92491696
H     -1.22610761    -3.74081475    -1.63190246
      24
Molecule      13815 -2221.45944894   CCC1CC1C(C)C
C     -0.43043893     1.54708452     0.73456984
C     -0.31622239     0.02137577     0.84133977
C     -1.56120850    -0.68606878     0.34231672
C     -1.74665876    -0.98492179    -1.12862793
C     -1.58192005    -2.11882719    -0.14454850
C     -0.36243094    -3.02587502    -0.17023359
C     -0.12695615    -3.67173432     1.20345190
C     -0.50770694    -4.09496391    -1.26401014
H      0.47390503     2.04130712     1.10354176
H     -0.58621054     1.85678829    -0.30412199
H     -1.27723374     1.92098277     1.32081622
H      0.56001116    -0.31384975     0.27494705
H     -0.12754580    -0.25533048     1.88726559
H     -2.46325148    -0.37478889     0.86634435
H     -2.71391425    -0.81717797    -1.59008076
H     -0.90454756    -0.77308152    -1.78262537
H     -2.49754649    -2.65989467     0.09200027
H      0.51854516    -2.41887684    -0.41543549
H     -0.98510231    -4.28960367     1.49413647
H      0.75700025    -4.31843276     1.19201740
H      0.01596332    -2.91505643     1.98078860
H      0.37746305    -4.73843755    -1.30925567
H     -1.37488947    -4.73725432    -1.06875502
H     -0.64789183    -3.63835235    -2.24869466
      22
Molecule      13816 -2035.25856420   CCC1CC1C(C)O
C      0.28005257     1.57522147     0.11288653
C     -0.18856598     0.13410774    -0.11981717
C      0.50993338    -0.51737557    -1.29810654
C      1.86464216    -1.16910168    -1.13838026
C      0.64847742    -2.01369510    -1.45006921
C      0.08463891    -3.03018853    -0.45659826
C      0.38805424    -4.46328509    -0.90269228
O      0.52391888    -2.81879769     0.88411632
H      1.35420945     1.60954978     0.32407826
H      0.09785193     2.20094574    -0.76839684
H     -0.24402043     2.03148135     0.95873442
H     -0.02167582    -0.46606633     0.77891759
H     -1.27282145     0.13028651    -0.29678880
H      0.36560046     0.01686741    -2.23588592
H      2.61995748    -1.03407238    -1.90487529
H      2.25894454    -1.21216612    -0.12793006
H      0.58642495    -2.37026304    -2.47561418
H     -1.00391330    -2.90424196    -0.39950177
H      1.47027100    -4.61667201    -0.99850804
H     -0.00019635    -5.17700657    -0.17109763
H     -0.06458649    -4.68002090    -1.87564232
H      1.46668590    -3.01695325     0.91107468
      21
Molecule      13817 -1915.79770406   CCC1NC1C(C)O
C     -0.29996207     1.50953502     0.23397542
C      0.30305446     0.16223973    -0.17821079
C      0.93940598    -0.55770394     0.99148606
N      0.05149542    -1.24795642     1.95111034
C      1.01368819    -2.03429223     1.15675428
C      0.37292165    -3.05526128     0.21189926
C      0.48520527    -4.47133934     0.78875449
O     -0.98091629    -2.72708513    -0.04442920
H      0.45954095     2.17703419     0.65755302
H     -0.74965108     2.01958300    -0.62314333
H     -1.07874015     1.36740584     0.98994716
H     -0.46160394    -0.47856198    -0.62305904
H      1.07409744     0.31769620    -0.94431270
H      1.76983496    -0.01055870     1.44078390
H      0.35772777    -1.12752546     2.91086812
H      1.89551438    -2.40968641     1.67354976
H      0.89732911    -3.02414263    -0.75314902
H      1.53216765    -4.77845038     0.89271167
H      0.01042001    -4.52242136     1.77493017
H     -0.02098368    -5.18100983     0.12951410
H     -1.27280447    -2.24576474     0.74721577
      22
Molecule      13818 -2037.27224209   CCC1OC1C(C)C
C      0.03253375     1.51817419     0.50820784
C     -0.01686598     0.04334628     0.92758217
C     -1.32250313    -0.60564580     0.53308916
O     -1.51978329    -0.89321741    -0.85974977
C     -1.48858668    -1.99072521     0.06035116
C     -0.38139254    -3.01256049    -0.09731358
C     -0.28339439    -3.88681759     1.16104632
C     -0.62508017    -3.85525451    -1.35816179
H      0.98044666     1.98007364     0.79944427
H     -0.07479029     1.61085158    -0.57655489
H     -0.77660445     2.09060062     0.97492798
H      0.82114308    -0.49501197     0.47590398
H      0.09762784    -0.04035399     2.01643313
H     -2.19776380    -0.14509753     1.00081728
H     -2.47219996    -2.44344103     0.22320098
H      0.56527536    -2.47739965    -0.22859633
H     -1.22164446    -4.42523381     1.34016099
H      0.50969325    -4.63363464     1.05531363
H     -0.06761385    -3.28768090     2.05153173
H      0.18764411    -4.57199011    -1.51397569
H     -1.55940288    -4.42360561    -1.27640545
H     -0.69544377    -3.21603133    -2.24271813
      20
Molecule      13819 -1852.06470484   CCC1OC1C(C)O
C     -0.00065789     1.18866831     0.54270011
C     -0.08567101     0.23275048    -0.65458096
C     -1.36698428    -0.56828907    -0.62751601
O     -1.52191308    -1.67629538    -1.53882295
C     -1.51238821    -1.94475526    -0.12681071
C     -0.36825502    -2.84139523     0.34974995
C     -0.84922312    -4.28739949     0.51520186
O      0.73325094    -2.77641676    -0.53996909
H      0.90855824     1.79395972     0.49103722
H     -0.85527085     1.87390977     0.57186799
H      0.01702480     0.63970980     1.48996035
H     -0.06270794     0.80979328    -1.58790673
H      0.77080259    -0.44339696    -0.66515138
H     -2.26900353     0.04754936    -0.57740745
H     -2.48847808    -2.22574957     0.27314957
H     -0.01126624    -2.47256473     1.32087403
H     -1.63007466    -4.36161176     1.28014332
H     -1.25469167    -4.66796542    -0.42860204
H     -0.01127911    -4.92341035     0.81070544
H      0.34798004    -2.62547129    -1.41527767
      21
Molecule      13820 -1906.57080482   CCN1CC1C(C)O
C     -0.22275268     1.60935272     0.28943682
C      0.21624684     0.21249168    -0.14245608
N      0.80800096    -0.49785683     0.99429000
C     -0.08112264    -1.28043892     1.84576042
C      0.91627526    -1.95474407     0.96255433
C      0.49831866    -2.81956846    -0.22834485
C      0.89932820    -4.27968241     0.00017663
O     -0.88408335    -2.71672044    -0.56089731
H      0.61749600     2.16356820     0.71745509
H     -0.61544866     2.17145503    -0.56365091
H     -1.01112075     1.55442632     1.04779618
H     -0.62755801    -0.33167798    -0.58805360
H      0.99293218     0.29371106    -0.91332482
H      0.08569363    -1.20677668     2.91774093
H     -1.12703338    -1.34535884     1.55004386
H      1.83714140    -2.31014592     1.42536099
H      1.01365240    -2.45085181    -1.12440775
H      1.98289283    -4.38220252     0.11415144
H      0.43004956    -4.67274470     0.91074379
H      0.57819818    -4.89185366    -0.84636739
H     -1.38443919    -3.12039393     0.15738210
      22
Molecule      13821 -2027.60294868   COC1CC1C(C)C
C     -0.15139281     1.09872206     0.21124939
O      0.63610784    -0.07413420     0.19054618
C      0.87120594    -0.56015490    -1.09560891
C      1.46718383    -1.92753623    -1.17894929
C      0.04345120    -1.70166440    -1.65627114
C     -1.12365975    -2.30827809    -0.89429826
C     -2.45751314    -1.68589206    -1.33574287
C     -1.16377970    -3.83491794    -1.06197137
H      0.32436407     1.91159176    -0.35866813
H     -1.15630145     0.93196947    -0.19999770
H     -0.24082413     1.40704690     1.25565032
H      1.22214366     0.20158068    -1.79401731
H      2.25475225    -2.11991283    -1.89893280
H      1.58576634    -2.44239248    -0.23062956
H     -0.09166494    -1.68556226    -2.73689142
H     -0.97368373    -2.08206674     0.16859709
H     -2.65645656    -1.90015881    -2.39287332
H     -3.29270627    -2.09090977    -0.75472361
H     -2.45874825    -0.59861348    -1.21387646
H     -0.23310502    -4.29861237    -0.72176246
H     -1.98970816    -4.27222908    -0.49058734
H     -1.30707028    -4.10897442    -2.11421421
      20
Molecule      13822 -1842.26426195   COC1CC1C(C)O
C     -0.19806042     1.36725194    -0.33810948
O     -0.52867163     0.05246115    -0.73791076
C      0.54292121    -0.62743082    -1.31326322
C      1.56198668    -1.30251503    -0.42775439
C      0.54209130    -2.12212953    -1.19196972
C     -0.56769383    -2.83435820    -0.44067169
C     -1.76033318    -3.13810074    -1.34827227
O     -0.08822243    -4.01127103     0.20846411
H      0.60558811     1.37272972     0.41174229
H      0.12298303     1.98057065    -1.19380370
H     -1.09858013     1.80844314     0.09529996
H      0.89393111    -0.18642596    -2.24827153
H      2.60102310    -1.32140955    -0.73808843
H      1.40836031    -1.22861652     0.64390424
H      0.90295476    -2.66331859    -2.06561148
H     -0.90177458    -2.18674163     0.37463386
H     -1.45630999    -3.75841964    -2.20142767
H     -2.53168091    -3.67790884    -0.79215344
H     -2.18875424    -2.21087197    -1.74029141
H      0.20603841    -4.62302543    -0.47531895
      18
Molecule      13823 -1810.93836175   CC(=O)C1=CCCC1
C     -0.00981867     1.49876208     0.02023006
C      0.11979271    -0.01455313     0.02262723
O      0.33274212    -0.62794818     1.05061394
C     -0.02271254    -0.71035058    -1.28497524
C      0.01139297    -2.04447094    -1.40829537
C     -0.20625516    -2.50018322    -2.82368984
C     -0.05982279    -1.19140933    -3.64298291
C     -0.27868815    -0.04156658    -2.62498814
H      0.77909398     1.94908009    -0.59351173
H     -0.96533516     1.80689202    -0.41928982
H      0.06565941     1.87265127     1.04164792
H      0.14483446    -2.71635625    -0.56840297
H      0.49916771    -3.27926772    -3.13374805
H     -1.20802768    -2.94292724    -2.92626589
H      0.95578768    -1.12985208    -4.04607252
H     -0.74647845    -1.14165669    -4.49125458
H     -1.30451225     0.35047270    -2.67150074
H      0.38179341     0.81052786    -2.81744671
      16
Molecule      13824 -1618.42473175   CC(=O)C1=CCOC1
C     -0.02615834     1.49359441     0.01018742
C      0.03044730    -0.02217010    -0.01342706
O      1.08383653    -0.62362430    -0.06910679
C     -1.26928087    -0.74331866     0.03485005
C     -1.40192481    -2.07198778     0.02162094
C     -2.84777647    -2.44618218     0.08146457
O     -3.55605148    -1.21051270     0.13099565
C     -2.64322255    -0.11674528     0.10592840
H      0.98462493     1.89999233    -0.02902702
H     -0.60813981     1.86873179    -0.83995228
H     -0.53019189     1.84437021     0.91851487
H     -0.58462556    -2.77971360    -0.02546616
H     -3.16358355    -3.02966894    -0.79843171
H     -3.08381461    -3.05488893     0.96926803
H     -2.78006048     0.50088663     1.00750528
H     -2.85982689     0.52683851    -0.76118731
      17
Molecule      13825 -1693.12094890   CC(=O)C1=CNCC1
C     -0.08947991     1.51155724     0.03497914
C     -0.07865688    -0.01138468     0.05444939
O     -0.14742494    -0.62527830     1.10999799
C      0.00629143    -0.68587361    -1.23661739
C      0.06269496    -2.03125266    -1.37771813
N      0.21735977    -2.43716018    -2.67740225
C     -0.05949258    -1.28788147    -3.55897803
C      0.13900719    -0.06565012    -2.62264906
H      0.81318289     1.90181044    -0.44988242
H     -0.94531702     1.88753345    -0.53801553
H     -0.14531396     1.88547729     1.05781670
H      0.03839415    -2.75566411    -0.57422804
H     -0.10970811    -3.35093259    -2.95152036
H      0.61172140    -1.28471060    -4.42144060
H     -1.09312463    -1.33097142    -3.93019148
H     -0.59065921     0.72185296    -2.83206739
H      1.13401717     0.37669536    -2.76844613
      16
Molecule      13826 -1580.58904832   CC(=O)C1=NCCN1
C     -0.00189113     1.45657262     0.09688293
C      0.00518641    -0.04927836     0.15873866
O      1.01551756    -0.72001364     0.19619466
C     -1.32767182    -0.74101364     0.16093748
N     -2.44626676    -0.14282211    -0.03366718
C     -3.47515341    -1.19905851     0.03030357
C     -2.70161686    -2.54902613    -0.01525645
N     -1.36376571    -2.10107105     0.38141847
H      1.01650615     1.82254272    -0.03649914
H     -0.65500538     1.80075622    -0.70887690
H     -0.42306234     1.85752689     1.02530686
H     -4.03076340    -1.08989084     0.97113706
H     -4.19478567    -1.08815404    -0.78506586
H     -3.10083600    -3.29513229     0.67657877
H     -2.69958880    -2.98255804    -1.02560124
H     -0.53632543    -2.63142704     0.15285606
      15
Molecule      13827 -1512.34425601   CC(=O)C1=NCCO1
C      0.00156333     1.44863313    -0.07396151
C      0.04646946    -0.05212934    -0.23776046
O      1.06331905    -0.68572425    -0.38460120
C     -1.28982939    -0.75404623    -0.20878532
N     -2.40591226    -0.15994498    -0.05818553
C     -3.43656026    -1.20921183    -0.09158932
C     -2.64346926    -2.52817873    -0.29015094
O     -1.26354019    -2.09706352    -0.35489100
H      1.01725154     1.84326100    -0.10940881
H     -0.61065975     1.89640692    -0.86246981
H     -0.47847240     1.71122115     0.87344957
H     -4.00951848    -1.19342036     0.84123910
H     -4.13984793    -1.00869725    -0.90649143
H     -2.74222071    -3.22906184     0.54292293
H     -2.88163811    -3.04814656    -1.22165153
      17
Molecule      13828 -1705.66423568   NC(=O)C1=CCCC1
N     -0.03325095     1.33471993     0.06289423
C      0.04228722    -0.03498717     0.09067665
O      1.11155470    -0.61951223     0.12937615
C     -1.26941969    -0.73982654     0.09741213
C     -1.36754642    -2.07217580     0.05181536
C     -2.79478075    -2.54515336     0.02060485
C     -3.59897452    -1.26887194     0.38276432
C     -2.63846894    -0.08252320     0.10377126
H      0.83120474     1.83746526    -0.05655470
H     -0.89203096     1.81339312    -0.14486182
H     -0.50735813    -2.72938882     0.00735926
H     -3.04746383    -2.92226751    -0.98108729
H     -2.98375558    -3.37466134     0.71109924
H     -4.53968396    -1.18814887    -0.16689513
H     -3.84806280    -1.28827087     1.44800440
H     -2.73216779     0.70617273     0.85932306
H     -2.84972053     0.38755964    -0.86819591
      15
Molecule      13829 -1512.95043016   NC(=O)C1=CCOC1
N     -0.04727226     1.33213427     0.04420110
C      0.03466362    -0.03627658     0.03014065
O      1.10154867    -0.62304852     0.02161740
C     -1.27320993    -0.74504296     0.05637760
C     -1.40409514    -2.06985407     0.00958890
C     -2.85077021    -2.44579972     0.06071226
O     -3.55960378    -1.20965816     0.13870352
C     -2.64571414    -0.11932930     0.14970080
H      0.81307749     1.84249027    -0.07556033
H     -0.90968006     1.81756556    -0.13352929
H     -0.58515438    -2.77387822    -0.05328946
H     -3.17010632    -3.00617721    -0.83220713
H     -3.08837344    -3.07238838     0.93512821
H     -2.77481568     0.46890310     1.07244649
H     -2.86397190     0.55191468    -0.69838149
      16
Molecule      13830 -1586.25545882   NC(=O)C1=CNCC1
N     -0.01966955     1.35922974     0.16960261
C      0.05226555    -0.02072099     0.12523365
O      1.12520635    -0.60239146     0.20686923
C     -1.23606080    -0.71206314     0.02912905
C     -1.34687991    -2.05121424    -0.07644083
N     -2.64617047    -2.48235982    -0.24012555
C     -3.53824421    -1.36099495     0.11299675
C     -2.63254815    -0.11254957    -0.06062222
H      0.86156153     1.83807551     0.06740106
H     -0.83285383     1.83454104    -0.18539991
H     -0.52738652    -2.75735530    -0.08786480
H     -2.88880344    -3.39939417     0.10468902
H     -4.42232165    -1.34481387    -0.52923829
H     -3.87365111    -1.44895422     1.15602007
H     -2.84058101     0.64388939     0.70266936
H     -2.80617885     0.35835879    -1.03942167
      15
Molecule      13831 -1477.76660174   NC(=O)C1=NCCN1
N     -0.05750693     1.28484136     0.02633305
C      0.02771531    -0.06252727     0.08362616
O      1.05956769    -0.71149682     0.10419677
C     -1.31589764    -0.74057356     0.11056764
N     -2.43337627    -0.13289439    -0.05358658
C     -3.46924195    -1.18147914     0.03704149
C     -2.70288916    -2.53618432    -0.03355160
N     -1.35150084    -2.09551437     0.32229268
H      0.78164052     1.83207559    -0.06026063
H     -0.96864919     1.71004613    -0.04398390
H     -4.00013981    -1.07532987     0.99221678
H     -4.20856092    -1.06791925    -0.76015072
H     -3.08465607    -3.28119264     0.66912232
H     -2.73237650    -2.96827821    -1.04393938
H     -0.52641133    -2.62805469     0.09036552
      14
Molecule      13832 -1408.68973188   NC(=O)C1=NCCO1
N     -0.08046005     1.29503512     0.13867160
C      0.05095229    -0.04534912    -0.01661931
O      1.09907980    -0.64699898    -0.11075891
C     -1.29263661    -0.74209639    -0.06219043
N     -2.41353935    -0.14635899     0.03191713
C     -3.44440206    -1.19216250    -0.06062092
C     -2.64044842    -2.50955189    -0.22819902
O     -1.25759026    -2.07895846    -0.21327418
H      0.74686458     1.86479890     0.18125101
H     -0.99878990     1.70235041     0.20616636
H     -4.06302664    -1.18569785     0.84265947
H     -4.10553830    -0.98878731    -0.90926008
H     -2.78303983    -3.21857036     0.59121507
H     -2.82585246    -3.01979906    -1.17675277
      15
Molecule      13833 -1473.11424654   [O-]C(=O)C1=CC[NH2+]C1
O      0.03688752    -0.00940808    -0.39499513
C      0.05303730     1.19379157    -0.12413347
O      0.96444594     2.03060998     0.06950918
C     -1.33277184     1.86735307     0.03017817
C     -2.56751719     1.36829723    -0.00920580
C     -3.62311523     2.40127382     0.25996688
N     -2.83031024     3.70162989     0.11313133
H     -2.94357686     4.04851827    -0.83852902
H     -3.15702103     4.43130034     0.74668130
C     -1.34090998     3.33634895     0.32185988
H     -2.80016427     0.32654736    -0.18301737
H     -4.46500672     2.42808269    -0.43902628
H     -4.03033431     2.38054998     1.27917842
H     -1.07523608     3.57835022     1.35425394
H     -0.71934146     3.92722100    -0.34926998
      18
Molecule      13834 -1806.75914868   CC(=O)C1CC=CC1
C      0.11641049     1.57205623    -0.24346384
C     -0.12719815     0.11032239     0.09023744
O     -0.41593100    -0.24470272     1.21040242
C      0.03787640    -0.87501314    -1.06331239
C      1.55648936    -1.15562884    -1.34913003
C      1.59312694    -2.64471354    -1.59136822
C      0.43526215    -3.23523548    -1.30718988
C     -0.60430142    -2.26189909    -0.81300813
H      1.05995738     1.70027363    -0.78459650
H     -0.67934616     1.93239810    -0.90652653
H      0.12338465     2.16917891     0.66907777
H     -0.39017445    -0.42017973    -1.96302051
H      1.92702795    -0.57302120    -2.20005085
H      2.19015336    -0.88671844    -0.49169391
H      2.49439141    -3.14984296    -1.92103640
H      0.24498554    -4.30069921    -1.37685045
H     -0.80385218    -2.39559069     0.25718805
H     -1.56522110    -2.36680910    -1.32952573
      15
Molecule      13835 -1509.60078461   CC(=O)C1CN=CO1
C     -0.11341565     1.53157448    -0.10020469
C     -0.08116521     0.02612342     0.08116256
O     -0.11573565    -0.51181951     1.15903304
C      0.03993118    -0.78246689    -1.21337819
C      1.53476276    -0.94530596    -1.65809531
N      1.80376667    -2.38191232    -1.51242799
C      0.70977611    -2.90668397    -1.15344091
O     -0.39272079    -2.13455421    -0.99323414
H      0.67355246     1.86728380    -0.78474133
H     -1.07037962     1.82434896    -0.54880756
H     -0.00279817     2.02418698     0.86610349
H     -0.58493250    -0.34420591    -1.99725454
H      1.69581941    -0.63430825    -2.69512287
H      2.22329477    -0.37043444    -1.02977956
H      0.54766599    -3.96066540    -0.96059368
      17
Molecule      13836 -1698.28723436   CC(=O)N1CC=CC1
C     -0.05241841     1.47035565    -0.02042303
C     -0.00106341    -0.04929254    -0.03885188
O      1.04785115    -0.67234872    -0.08358949
N     -1.20422625    -0.69079199    -0.00237775
C     -2.53195759    -0.07862380     0.05327846
C     -3.43765607    -1.28104198     0.07263162
C     -2.74246008    -2.41359270     0.03473993
C     -1.26375041    -2.15489697    -0.01587030
H      0.96972982     1.84552149    -0.05372623
H     -0.60948690     1.86099992    -0.87869820
H     -0.54485970     1.84176816     0.88464431
H     -2.66167154     0.54893906     0.94850009
H     -2.72619855     0.56931017    -0.81531306
H     -4.51524195    -1.18592480     0.11287700
H     -3.15295478    -3.41529792     0.03840469
H     -0.78359241    -2.56163495    -0.91633381
H     -0.72059566    -2.58038365     0.83904430
      17
Molecule      13837 -1701.86341082   NC(=O)C1CC=CC1
N     -0.21675618     1.30127647     0.69133679
C      0.04442384     0.19573100    -0.06546786
O      1.15428018    -0.03948123    -0.50649180
C     -1.15262410    -0.70977581    -0.33718214
C     -1.62928991    -0.60307550    -1.81985326
C     -1.99308546    -2.02605293    -2.16940707
C     -1.55960828    -2.89280309    -1.25770960
C     -0.82234003    -2.21338109    -0.12961231
H      0.52872954     1.96003720     0.84756059
H     -1.13813267     1.52300722     1.02328910
H     -1.98902727    -0.43729239     0.31528754
H     -2.46261642     0.09929553    -1.93404051
H     -0.81741018    -0.24146427    -2.46473696
H     -2.50438825    -2.28307155    -3.09049642
H     -1.66443310    -3.97054852    -1.31603995
H      0.25965827    -2.37424454    -0.21504379
H     -1.12490489    -2.56766740     0.86214486
      14
Molecule      13838 -1408.23478752   NC(=O)C1CN=CO1
N      0.48972933     0.14977788     0.88504966
C     -0.13551394     0.41702259    -0.28643833
O      0.21952138     1.26000996    -1.08716375
C     -1.39327810    -0.41437339    -0.56179037
C     -1.36995116    -1.11098259    -1.94966350
N     -1.33088744    -2.55055734    -1.64314163
C     -1.42962208    -2.64640057    -0.38812228
O     -1.53157194    -1.51689678     0.37289158
H      1.32373513     0.66181300     1.11933396
H      0.15804901    -0.58588092     1.48443220
H     -2.25611994     0.24381066    -0.43180447
H     -2.26188964    -0.88928627    -2.54308644
H     -0.49930131    -0.80711222    -2.53537503
H     -1.45003351    -3.56856441     0.18143724
      16
Molecule      13839 -1587.52742051   NC(=O)N1CC=CC1
N     -0.08064552     1.33302704     0.08770375
C     -0.00338552    -0.05385571    -0.02231511
O      1.05601884    -0.65644783     0.02990563
N     -1.20897918    -0.69088284    -0.14829665
C     -2.52482104    -0.08087071     0.03489215
C     -3.42276806    -1.28389607     0.15060701
C     -2.72985683    -2.41487212     0.06002810
C     -1.26236916    -2.15408979    -0.12827140
H      0.82251371     1.76576152    -0.03573692
H     -0.82826676     1.80646636    -0.39689500
H     -2.55569247     0.55621490     0.93194194
H     -2.81118489     0.55702051    -0.81890422
H     -4.49232877    -1.19072758     0.28884840
H     -3.13480059    -3.41757149     0.11020847
H     -0.87178151    -2.58538745    -1.06084893
H     -0.64213814    -2.55877193     0.68236028
      18
Molecule      13841 -1806.75350110   CC(=O)C1CCC=C1
C      0.11794992     1.35255212     0.38020415
C      0.05144306    -0.13890745     0.10177069
O      1.04578431    -0.82579423     0.07178017
C     -1.35135614    -0.72509123    -0.13285907
C     -1.32566624    -2.18882277    -0.63909487
C     -1.64392489    -3.07456892     0.59453108
C     -2.22835287    -2.09786801     1.58410202
C     -2.08980390    -0.83248041     1.19373581
H      1.13998360     1.63967150     0.62991199
H     -0.21039172     1.90848968    -0.50599367
H     -0.55672128     1.63048874     1.19648488
H     -1.87648589    -0.05055669    -0.82258952
H     -2.09960426    -2.31955520    -1.40029478
H     -0.36118042    -2.43188509    -1.08620467
H     -2.33450750    -3.89084095     0.35369536
H     -0.74081199    -3.54527084     1.00420530
H     -2.69035696    -2.41074953     2.51439320
H     -2.41793646     0.03754423     1.75131588
      15
Molecule      13842 -1512.29907533   CC(=O)C1COC=N1
C     -0.91702333     0.84671591     0.24590441
C      0.38342523     0.13333211    -0.03912926
O      1.29106634     0.07159556     0.75641111
C      0.50336947    -0.51534007    -1.43428674
C      1.74530363    -1.41974131    -1.58950164
O      1.18503380    -2.73051071    -1.86848185
C     -0.14972399    -2.55554020    -1.88873672
N     -0.65047742    -1.40566146    -1.68919106
H     -1.07206633     1.64972408    -0.48405902
H     -1.75030406     0.14917805     0.12235179
H     -0.90199253     1.26080308     1.25438643
H      0.48677177     0.30382035    -2.16538363
H      2.39063988    -1.14413520    -2.42586178
H      2.32714787    -1.46929104    -0.66724588
H     -0.71997921    -3.45656257    -2.08643678
      16
Molecule      13843 -1614.59692399   CC(=O)C1OCC=C1
C      0.11882983     1.42629678    -0.04100507
C     -0.00303174    -0.08621061    -0.02152354
O      0.94805574    -0.82279177     0.04169826
C     -1.44595905    -0.64400711    -0.07405854
O     -1.46411638    -1.98155361    -0.52761727
C     -1.76314586    -2.86440852     0.55257197
C     -2.19092811    -1.96358076     1.67716375
C     -2.03406102    -0.69432649     1.32012703
H      1.14139054     1.72154197     0.19661737
H     -0.14199907     1.79972334    -1.03860153
H     -0.57947274     1.89117561     0.66360780
H     -2.03917196    -0.01944858    -0.76073404
H     -2.55269346    -3.56076644     0.23610720
H     -0.87794094    -3.46227688     0.81753285
H     -2.55988712    -2.33002039     2.62647314
H     -2.24263490     0.18578600     1.91367096
      17
Molecule      13844 -1701.00372285   CC(=O)N1CCC=C1
C     -0.02117905     1.50471646     0.03413937
C     -0.01922125    -0.01561154     0.03245409
O     -0.02943667    -0.67482411     1.05893328
N     -0.00530474    -0.62924796    -1.19203147
C     -0.00225363    -2.10149241    -1.30547958
C      0.01510003    -2.37214186    -2.83605182
C      0.01928376    -0.98367516    -3.43722451
C      0.00758582    -0.06329798    -2.47251477
H      0.86786675     1.90770829    -0.46177712
H     -0.90094741     1.90535489    -0.47991333
H     -0.03228732     1.83601117     1.07189546
H      0.87174293    -2.50470927    -0.78800194
H     -0.88666573    -2.50680623    -0.80768003
H      0.89699749    -2.95101298    -3.13426455
H     -0.85790669    -2.95418977    -3.15357700
H      0.03034194    -0.77573713    -4.49707866
H      0.00702407     1.01178005    -2.57394139
      17
Molecule      13845 -1701.84082048   NC(=O)C1CCC=C1
N     -0.00411732     1.35471938    -0.21581067
C      0.06527685     0.03873154     0.14246828
O      1.10279014    -0.47929166     0.50530218
C     -1.28170193    -0.70019444     0.09399880
C     -1.11845305    -2.23752565     0.00407345
C     -2.14830712    -2.84111262     0.99355169
C     -2.52403153    -1.66729361     1.86237710
C     -2.07014577    -0.51348860     1.37980709
H      0.84155768     1.90077391    -0.20053629
H     -0.84061544     1.76665217    -0.58915122
H     -1.85685413    -0.29842596    -0.75394954
H     -1.24514868    -2.60799792    -1.01577843
H     -0.10084738    -2.47442146     0.32330337
H     -3.03480854    -3.23684945     0.47819340
H     -1.73281485    -3.67666229     1.56820416
H     -3.12632872    -1.76988154     2.75870249
H     -2.23608859     0.46481454     1.81730483
      14
Molecule      13846 -1409.50298416   NC(=O)C1COC=N1
N      0.31456618     0.44023668     0.90984053
C     -0.10835145     0.21783304    -0.35822897
O      0.47384139     0.59023820    -1.35935749
C     -1.45886353    -0.51561940    -0.44567518
C     -1.55491505    -1.42951435    -1.68942589
O     -1.74101219    -2.75589997    -1.12271022
C     -1.79955425    -2.57776790     0.20925044
N     -1.68486275    -1.41351665     0.70428304
H      1.21541481     0.86726798     1.04965262
H     -0.14091123    -0.04364272     1.66766724
H     -2.22906567     0.26421615    -0.45406112
H     -2.41469213    -1.21526029    -2.32718101
H     -0.64148562    -1.41533717    -2.28571286
H     -1.94509539    -3.48799850     0.78065576
      15
Molecule      13847 -1514.36985658   NC(=O)C1OCC=C1
N      0.63416436    -0.11216073    -0.57563263
C     -0.19242958     0.38951306     0.37243332
O      0.07718333     1.30275474     1.12837223
C     -1.56192465    -0.31179337     0.45294313
O     -1.72508947    -1.32513287    -0.54277476
C     -2.04970178    -2.57755976     0.07302393
C     -2.02229534    -2.30233174     1.54939468
C     -1.75095136    -1.02181129     1.76678335
H      1.52601163     0.32677790    -0.73097304
H      0.28516130    -0.81365583    -1.20684386
H     -2.31352701     0.47875100     0.30496800
H     -3.03708004    -2.91479246    -0.27780134
H     -1.31780057    -3.34019418    -0.23221751
H     -2.20431642    -3.06546842     2.29487068
H     -1.65137645    -0.50822092     2.71231372
      16
Molecule      13848 -1589.44069689   NC(=O)N1CCC=C1
N     -0.02349878     1.38266949     0.04236082
C      0.03573661    -0.01024238     0.01710458
O      1.08546147    -0.62486418    -0.05256599
N     -1.18099677    -0.64895022     0.03871953
C     -1.25886435    -2.12129795     0.01726277
C     -2.78164026    -2.41738288     0.09628790
C     -3.40850501    -1.05945430    -0.14253943
C     -2.46376437    -0.11819451    -0.14626428
H      0.89207754     1.77815914     0.20007195
H     -0.73979094     1.80309706     0.61618925
H     -0.81278601    -2.49521175    -0.91002943
H     -0.68692809    -2.53911020     0.84739993
H     -3.08464111    -3.16133723    -0.64738755
H     -3.06550406    -2.82249903     1.07644354
H     -4.46704271    -0.88313709    -0.26326977
H     -2.57870582     0.94538466    -0.29729295
      15
Molecule      13849 -1477.83562778   NC(=O)N1CCN=C1
N     -0.03622238     1.37527683    -0.01876454
C      0.04737571    -0.00910435    -0.00575784
O      1.09788847    -0.61341379     0.07454352
N     -1.17030101    -0.67044571    -0.05320038
C     -1.25182311    -2.13893639    -0.05613715
C     -2.79074318    -2.35298058    -0.01887380
N     -3.39918410    -1.02858764     0.22414131
C     -2.45344138    -0.18015323     0.17983481
H      0.86912713     1.80436360    -0.14048294
H     -0.76792922     1.80322017    -0.56546601
H     -0.77051274    -2.54817123    -0.94657588
H     -0.73682122    -2.54303010     0.82016558
H     -3.17428244    -2.75049883    -0.96529490
H     -3.09585747    -3.04812879     0.76809594
H     -2.59660773     0.88422566     0.33038743
      20
Molecule      13852 -1939.31173888   CC(=O)C1CCCC1
C      0.05204330     1.38525045    -0.29560482
C      0.06141704    -0.09505413     0.04783867
O      1.09703766    -0.69726284     0.21952557
C     -1.30411931    -0.77188855     0.13447323
C     -1.87551076    -1.02586572    -1.30046234
C     -2.64950350    -2.34653157    -1.17094237
C     -1.76414279    -3.17684551    -0.23071040
C     -1.28137293    -2.16134988     0.82756780
H      1.07076989     1.73774500    -0.46092002
H     -0.56049994     1.57883322    -1.18251835
H     -0.39871361     1.95013552     0.52912770
H     -1.98232926    -0.08905119     0.65869670
H     -2.48739960    -0.19514109    -1.66195913
H     -1.05019907    -1.15778369    -2.01117299
H     -3.62637830    -2.16297881    -0.70570290
H     -2.83137726    -2.82600776    -2.13748463
H     -2.28404399    -4.03264420     0.20870979
H     -0.90647228    -3.56986642    -0.78929330
H     -0.27861323    -2.39056270     1.19225098
H     -1.95745218    -2.15534033     1.68800774
      18
Molecule      13853 -1749.01447233   CC(=O)C1CCCO1
C     -0.04363443     1.36688895     0.16109998
C     -0.08917934    -0.13871119    -0.02681003
O     -0.08919605    -0.91315151     0.89956302
C     -0.10433993    -0.62999300    -1.48141430
C      1.36146584    -0.74282705    -2.01863493
C      1.44541827    -2.20817677    -2.49229246
C      0.35374381    -2.88139491    -1.65634877
O     -0.68775201    -1.91264778    -1.59043856
H      0.71222645     1.82300930    -0.48797059
H     -1.00981297     1.79881301    -0.12634430
H      0.16251845     1.60870831     1.20431404
H     -0.70236051     0.05983071    -2.08939626
H      1.55920678    -0.02617549    -2.81791390
H      2.08409765    -0.55485727    -1.21856803
H      1.19860145    -2.28110809    -3.55562472
H      2.43507646    -2.64533269    -2.33941472
H     -0.06090043    -3.78384562    -2.11303191
H      0.71403904    -3.12626123    -0.64805278
      18
Molecule      13854 -1748.65616442   CC(=O)C1CCOC1
C     -0.22998549     1.43793604     0.08073625
C     -0.06979381    -0.07139123     0.07701931
O     -0.09069060    -0.71687790     1.09999991
C      0.07817786    -0.72460784    -1.29427076
C      0.63188848    -2.16844323    -1.26504994
C     -0.44404598    -2.99318775    -2.00426555
O     -1.18754044    -2.05924334    -2.77908825
C     -1.31394276    -0.90632701    -1.97747932
H      0.68580705     1.90913412    -0.29521885
H     -1.03941236     1.74419655    -0.59193598
H     -0.43387461     1.79127639     1.09198086
H      0.69119158    -0.07940838    -1.93057908
H      1.59398844    -2.22056541    -1.77915425
H      0.76746542    -2.50419088    -0.23561939
H     -0.03852915    -3.74353074    -2.68684936
H     -1.10535606    -3.49890812    -1.28359619
H     -2.09482103    -1.04543309    -1.21032950
H     -1.59969488    -0.07075054    -2.62089923
      16
Molecule      13855 -1561.79639474   CC(=O)C1COCO1
C      0.40557328     0.49274237     0.93019171
C     -0.13623694     0.32328208    -0.46939917
O      0.37532227     0.81826014    -1.44784289
C     -1.42058633    -0.49638344    -0.63867230
C     -1.34362049    -1.49655573    -1.82427798
O     -1.91942322    -2.68156781    -1.29419610
C     -1.60758996    -2.65327609     0.07001492
O     -1.74197756    -1.30614391     0.48894341
H      1.28456131     1.13764104     0.90856873
H     -0.36287483     0.91490343     1.58668993
H      0.65985624    -0.48425629     1.35388217
H     -2.23664850     0.22475238    -0.78009473
H     -1.92511485    -1.18707394    -2.69297792
H     -0.30127655    -1.65461484    -2.13166555
H     -2.31936423    -3.27472126     0.61933799
H     -0.57408180    -3.00625083     0.24686137
      16
Molecule      13856 -1561.53848835   CC(=O)C1OCCO1
C      0.23236683     0.86863786    -1.01318963
C      0.02137712    -0.04641583     0.16958896
O      0.75140504    -0.09804245     1.12799968
C     -1.21393661    -0.96819609     0.10027861
O     -2.37446801    -0.18541206    -0.02956652
C     -3.30182226    -1.00157878    -0.73753320
C     -2.39880185    -1.75392553    -1.72046376
O     -1.13818676    -1.79943067    -1.04872242
H      1.11838217     1.48327527    -0.85428794
H      0.34715919     0.26866798    -1.92150554
H     -0.65073756     1.49962430    -1.15183489
H     -1.24082248    -1.58875583     1.01036347
H     -3.81346231    -1.69203585    -0.05178312
H     -4.03908351    -0.35270582    -1.21358855
H     -2.74080401    -2.77346010    -1.92351387
H     -2.29327534    -1.21704055    -2.67131806
      19
Molecule      13857 -1831.55330282   CC(=O)N1CCCC1
C     -0.04207676     1.47566071     0.12545707
C      0.00969326    -0.04307047     0.04834836
O      1.06079041    -0.66343507     0.09858107
N     -1.18818605    -0.68182112    -0.08496985
C     -2.51422533    -0.06443377    -0.14662236
C     -3.42945603    -1.22695903    -0.56235369
C     -2.73700275    -2.45426551     0.05288329
C     -1.24578182    -2.14696631    -0.13561859
H      0.96865187     1.83883316     0.30854360
H     -0.41125207     1.90567602    -0.81195509
H     -0.70431166     1.82038342     0.92639722
H     -2.81240086     0.33781424     0.83289213
H     -2.54147060     0.76282471    -0.86264647
H     -4.45834447    -1.08837865    -0.22249576
H     -3.44572933    -1.31261800    -1.65431225
H     -2.97481816    -2.52358660     1.12019239
H     -3.03336078    -3.39529004    -0.41566191
H     -0.87356385    -2.51055856    -1.10239874
H     -0.60310900    -2.57599760     0.63655772
      19
Molecule      13859 -1834.43545381   NC(=O)C1CCCC1
N      0.02045515     1.24169658     0.54660971
C     -0.00084867     0.11125807    -0.21780311
O      0.95603278    -0.23571434    -0.88608982
C     -1.30795167    -0.67431679    -0.19574250
C     -2.01177450    -0.66156082    -1.57043140
C     -2.97993294    -1.84883014    -1.48111398
C     -2.17897807    -2.93935063    -0.73127302
C     -1.08577104    -2.18348953     0.07858982
H      0.85406116     1.80649950     0.54370545
H     -0.76565910     1.53657557     1.09709861
H     -1.99015494    -0.25537264     0.55483015
H     -2.50562090     0.28992844    -1.78985226
H     -1.25606990    -0.83501421    -2.34477169
H     -3.86299822    -1.55943477    -0.89842910
H     -3.33733637    -2.18056131    -2.46016282
H     -2.82442408    -3.54507622    -0.08928584
H     -1.71084946    -3.62673029    -1.44222954
H     -0.08730415    -2.45084436    -0.27543374
H     -1.12551289    -2.40674066     1.14822413
      17
Molecule      13860 -1648.57342419   NC(=O)C1CCCO1
N      0.75380532    -0.24727295     0.28697646
C     -0.21910504     0.27757469    -0.49733244
O     -0.03874998     1.12847554    -1.34878870
C     -1.62668071    -0.28312847    -0.22359225
C     -2.28128908    -0.83845887    -1.49937036
C     -1.95794156    -2.33691302    -1.39827386
C     -2.05250565    -2.56880347     0.11089992
O     -1.59405103    -1.35700614     0.72490169
H      1.68828862     0.11920163     0.22232087
H      0.50323435    -0.91303044     0.99838236
H     -2.20762850     0.54437216     0.20094326
H     -3.36317930    -0.67793284    -1.46819988
H     -1.88455306    -0.34939934    -2.38927569
H     -2.64377629    -2.96949862    -1.96613006
H     -0.93997717    -2.53392460    -1.75034191
H     -3.09041190    -2.76278651     0.41862077
H     -1.43041562    -3.39375119     0.47153925
      17
Molecule      13861 -1644.13316719   NC(=O)C1CCOC1
N      0.07413948     1.28795507    -0.36372858
C     -0.00201658     0.08830920     0.28098968
O      0.91521519    -0.35155447     0.94921364
C     -1.33567336    -0.63871637     0.15008979
C     -1.17458709    -2.16158587    -0.08552871
C     -2.18595805    -2.80140774     0.90087753
O     -2.97863395    -1.73808452     1.41583028
C     -2.13362214    -0.60815293     1.47652701
H      0.93636798     1.80540351    -0.30956218
H     -0.65699945     1.62471315    -0.96416898
H     -1.94817549    -0.19307638    -0.63970461
H     -1.38994766    -2.42621042    -1.12294579
H     -0.15205968    -2.46512928     0.14505182
H     -2.86181538    -3.52109483     0.43167479
H     -1.65377382    -3.30969440     1.71863661
H     -1.43233798    -0.67260106     2.32332717
H     -2.75948831     0.27979646     1.59528424
      15
Molecule      13862 -1459.38684940   NC(=O)C1COCO1
N      0.54679748     0.02177139     0.75723758
C     -0.17346054     0.39638161    -0.32758711
O      0.15848620     1.25192482    -1.12637897
C     -1.49337119    -0.35821422    -0.50775398
C     -1.57925351    -1.04758497    -1.89642329
O     -2.10693758    -2.33285148    -1.59563554
C     -1.61878595    -2.63138893    -0.32128161
O     -1.67886126    -1.42438744     0.42635345
H      1.40409277     0.50429507     0.96864584
H      0.16897400    -0.66058651     1.39254536
H     -2.30483642     0.36342821    -0.36743964
H     -2.25825284    -0.54735360    -2.58699303
H     -0.58610843    -1.11814449    -2.35922636
H     -2.26160298    -3.37907156     0.15022144
H     -0.57498206    -2.99273014    -0.36861227
      15
Molecule      13863 -1457.12907033   NC(=O)C1OCCO1
N     -0.06809098     0.91964018    -0.78517298
C      0.00453066    -0.10266143     0.10961950
O      1.00703820    -0.44209165     0.70120263
C     -1.31312810    -0.89163738     0.29270693
O     -2.42904934    -0.14979746    -0.17965237
C     -3.16496092    -0.99046768    -1.07120970
C     -2.08768367    -1.94088730    -1.58183632
O     -1.26913320    -2.10794812    -0.43030851
H      0.73386596     1.52245404    -0.87725376
H     -0.97742298     1.26101654    -1.04883533
H     -1.41297670    -1.13804527     1.35690979
H     -3.95358666    -1.52874646    -0.52913729
H     -3.61777907    -0.36491191    -1.84398727
H     -2.46075784    -2.92281651    -1.88002884
H     -1.52176851    -1.49643454    -2.41274514
      18
Molecule      13864 -1720.72822799   NC(=O)N1CCCC1
N     -0.01155579     1.29881064    -0.13215515
C      0.01168254    -0.06961606     0.12942580
O      1.05659411    -0.68216410     0.27990995
N     -1.21896396    -0.67316949     0.15679938
C     -2.47705815    -0.04849791    -0.25322213
C     -3.48930078    -1.20637403    -0.21196307
C     -2.62474588    -2.44542087    -0.49821825
C     -1.31735540    -2.13342997     0.24101226
H      0.87552850     1.73204460     0.07560348
H     -0.81023351     1.83156485     0.17655954
H     -2.77091510     0.76360639     0.42525594
H     -2.39218683     0.37845302    -1.26218387
H     -3.93037446    -1.27937274     0.78802955
H     -4.30492400    -1.06699263    -0.92514754
H     -3.08664105    -3.37705524    -0.16357925
H     -2.43481741    -2.53228215    -1.57377173
H     -0.43132430    -2.58829979    -0.20472561
H     -1.36516786    -2.46066376     1.28876713
      22
Molecule      13867 -2109.89830550   CC(C)C1=CCCC1
C     -0.01718250     1.59548958    -0.08753215
C      0.00493912     0.05572820    -0.03549478
C     -1.41731565    -0.50140345     0.16258912
C      0.67033938    -0.53520698    -1.25212097
C      1.79129177    -1.26072441    -1.26566675
C      2.16741551    -1.74201034    -2.64580845
C      1.25441688    -0.89082794    -3.56401806
C      0.09453013    -0.41490931    -2.65509269
H      0.99229132     2.00117046    -0.20377963
H     -0.62412341     1.95767394    -0.92440932
H     -0.44630381     2.00623812     0.83260620
H      0.60393576    -0.23767587     0.83644769
H     -2.07239268    -0.22163444    -0.66969233
H     -1.40891001    -1.59355616     0.23119667
H     -1.86288645    -0.10563165     1.08130798
H      2.36252474    -1.52136354    -0.37986550
H      3.23133429    -1.60973549    -2.87431191
H      1.96477456    -2.81807659    -2.75189848
H      1.81381296    -0.01951994    -3.91982591
H      0.90798270    -1.43459066    -4.44675084
H     -0.79131489    -1.05779438    -2.75950240
H     -0.23758075     0.59973686    -2.90204573
      20
Molecule      13868 -1918.39308322   CC(C)C1=CCOC1
C     -0.00206375     1.55759194     0.01606144
C      0.04690822     0.01748159     0.00498416
C      0.68345449    -0.50007324    -1.29940605
C      0.74972891    -0.52530174     1.22031182
C      0.25046316    -1.30305652     2.17813278
C      1.29684474    -1.61274116     3.20761824
O      2.46965148    -0.93725543     2.76008371
C      2.20182408    -0.24891616     1.54332466
H      1.00266502     1.98949321    -0.04616003
H     -0.57449688     1.92875225    -0.84020364
H     -0.47305541     1.93201219     0.92979258
H     -0.98665493    -0.34940984     0.04025582
H      1.71334827    -0.14371195    -1.40989907
H      0.70154425    -1.59368280    -1.32420547
H      0.11739145    -0.14790015    -2.16783760
H     -0.76482308    -1.67701290     2.23524332
H      1.02113159    -1.25588848     4.21346107
H      1.49867730    -2.69280563     3.29590107
H      2.88292712    -0.60955946     0.75592941
H      2.40561686     0.82608158     1.67304332
      19
Molecule      13869 -1818.30908797   CC(C)C1=NCCO1
C      0.17942387     1.18279697    -0.52648530
C      0.01309086    -0.16583226     0.20190833
C      0.54554633    -0.11395389     1.63618695
C     -1.42341083    -0.60346966     0.15938049
N     -2.20770177    -0.75662262     1.14664499
C     -3.50337325    -1.18170931     0.59894963
C     -3.28651096    -1.22321172    -0.93645338
O     -1.90323739    -0.84480163    -1.09761896
H      1.23628492     1.46299623    -0.56409431
H     -0.20181578     1.12915752    -1.54880861
H     -0.36188043     1.97507098     0.00156239
H      0.57742922    -0.91794181    -0.36630116
H     -0.01008878     0.61762888     2.22900481
H      0.44468878    -1.08196348     2.13245911
H      1.60239540     0.17022429     1.63426285
H     -3.78121193    -2.15817746     1.01035356
H     -4.28559884    -0.47374455     0.89284228
H     -3.42480975    -2.21633667    -1.37325811
H     -3.90632703    -0.50789165    -1.48511560
      20
Molecule      13870 -1923.17596039   CC(O)C1=CCCC1
C     -0.00205919     1.55890071     0.04953315
C     -0.04400504     0.02450777     0.03072531
O      0.56236218    -0.48738019    -1.15864510
C      0.69307285    -0.58017537     1.19103864
C      0.14690675    -1.18798861     2.24484019
C      1.17830351    -1.70043941     3.22048461
C      2.48570967    -1.02407023     2.73074762
C      2.20782219    -0.59843930     1.26717296
H      1.02943411     1.92033173     0.00712495
H     -0.54329445     1.96800667    -0.81251354
H     -0.47347969     1.94854914     0.95662900
H     -1.09789955    -0.29307145     0.08368779
H      0.17655301    -0.02189746    -1.90762124
H     -0.91836616    -1.34671951     2.38084719
H      0.94426165    -1.45539159     4.26300884
H      1.24031172    -2.79738322     3.17254018
H      2.68004470    -0.13350501     3.33729643
H      3.35996745    -1.67329000     2.82463740
H      2.60412673    -1.31840769     0.54020661
H      2.66552369     0.36517893     1.01752084
      18
Molecule      13871 -1732.29824758   CC(O)C1=CCOC1
C      0.36639966     1.04077426    -0.71379137
C     -0.06862282     0.09579976     0.40488097
O      0.01400340     0.72964531     1.68734086
C     -1.43218586    -0.50686440     0.21177777
C     -2.30349866    -0.35884149    -0.78370100
C     -3.53773736    -1.17212146    -0.51714061
O     -3.32061437    -1.77901223     0.75267391
C     -2.02592410    -1.44024454     1.24034319
H      1.35056542     1.45438036    -0.48080116
H      0.42461377     0.51895727    -1.67380528
H     -0.33982253     1.87200208    -0.82089347
H      0.66192812    -0.72182848     0.47730019
H     -0.63396016     1.44366233     1.69421293
H     -2.17487655     0.23673370    -1.67847430
H     -4.45105306    -0.55665781    -0.48459080
H     -3.70130379    -1.94563836    -1.28593435
H     -1.41513466    -2.35004598     1.36583603
H     -2.10710760    -0.97047109     2.23029890
      17
Molecule      13872 -1632.83485920   CC(O)C1=NCCO1
C      0.26927201     1.16367927    -0.62203074
C     -0.02729389     0.02463603     0.36110342
O      0.18750191     0.44667154     1.68820992
C     -1.43433111    -0.48587746     0.20649434
N     -2.29498108    -0.47763352     1.14068583
C     -3.52574745    -1.06005864     0.58671169
C     -3.16336297    -1.39384611    -0.88573257
O     -1.77923774    -0.98004498    -1.00536678
H      1.29559587     1.50703955    -0.47177123
H      0.15284944     0.82809034    -1.65592637
H     -0.40599994     2.00469789    -0.43936815
H      0.64578028    -0.81705679     0.12802107
H     -0.64702490     0.30169194     2.15789628
H     -3.81210473    -1.94795190     1.15965127
H     -4.34908033    -0.34263925     0.66313862
H     -3.22087591    -2.45943282    -1.12217866
H     -3.74986200    -0.83454641    -1.61929767
      22
Molecule      13873 -2106.76013065   CC(C)C1CC=CC1
C      0.00202160     1.53310402     0.05110507
C     -0.03856085    -0.00115092     0.00247392
C     -1.49314943    -0.49320691     0.00251097
C      0.74613344    -0.55130329    -1.20088011
C      2.24145081    -0.12454517    -1.26096334
C      2.92416523    -1.31445118    -1.89037233
C      2.13380641    -2.38555759    -1.91606516
C      0.78129906    -2.10336672    -1.30842796
H      1.02557700     1.91356114     0.11544181
H     -0.45804511     1.96320223    -0.84703814
H     -0.54931118     1.91246195     0.91794490
H      0.44808875    -0.38208966     0.91355243
H     -2.01920234    -0.15254558    -0.89778078
H     -1.55585659    -1.58489268     0.03155059
H     -2.03811380    -0.10520811     0.86955327
H      0.26475607    -0.17419460    -2.11415728
H      2.39018929     0.80329978    -1.82461382
H      2.64623107     0.06218239    -0.25401732
H      3.95201059    -1.28431315    -2.23577993
H      2.41634883    -3.36546651    -2.28569881
H      0.69936287    -2.57624648    -0.31730475
H     -0.04812268    -2.50113989    -1.90387590
      19
Molecule      13874 -1814.74420668   CC(C)C1CN=CO1
C      0.10803864     1.47328503    -0.18644836
C     -0.03300896    -0.04040409     0.03225602
C      0.71673106    -0.48666095     1.29364168
C     -1.51251919    -0.42848041     0.09166670
C     -2.31338755    -0.25536245    -1.22951480
N     -2.83711006    -1.59453860    -1.55274987
C     -2.40544154    -2.35577960    -0.63778856
O     -1.64228901    -1.85814101     0.36139513
H      1.16330649     1.75494471    -0.25061886
H     -0.38071518     1.80820979    -1.10670378
H     -0.33221318     2.03075845     0.64900251
H      0.40042206    -0.56157780    -0.83312204
H      0.32103306     0.01914211     2.18262732
H      0.62110556    -1.56347211     1.44849610
H      1.78071757    -0.24070815     1.21814917
H     -1.99227024     0.08783450     0.93214532
H     -3.14004175     0.45477970    -1.13205498
H     -1.67923477     0.09493052    -2.05226065
H     -2.59142511    -3.42218816    -0.56863987
      20
Molecule      13875 -1921.54129823   CC(O)C1CC=CC1
C      0.06843112     1.55089657    -0.01250355
C      0.03491178     0.02168893    -0.01752753
O      0.79488076    -0.50586562     1.06975254
C     -1.38637920    -0.55048750    -0.02676515
C     -2.22667983    -0.17417386    -1.28139791
C     -3.03256350    -1.42197398    -1.55328139
C     -2.60382144    -2.46061590    -0.83920632
C     -1.43362741    -2.10310820     0.04334615
H      1.10248059     1.90446821     0.02180503
H     -0.41212469     1.96962086    -0.90200791
H     -0.45720784     1.94574174     0.86661548
H      0.55856179    -0.34393635    -0.91121033
H      0.39554632    -0.18345660     1.88561644
H     -1.90963158    -0.15592219     0.85626693
H     -2.84979998     0.71218975    -1.11680998
H     -1.58147484     0.06370851    -2.14138575
H     -3.83691626    -1.44801027    -2.28051242
H     -3.00723163    -3.46608095    -0.89494943
H     -0.50231677    -2.54773229    -0.33472808
H     -1.54137383    -2.46977207     1.06972036
      17
Molecule      13876 -1629.71425461   CC(O)C1CN=CO1
C      0.06124192     1.53535465    -0.08714437
C     -0.00134286     0.01625071     0.07768847
O      0.61190251    -0.41058947     1.28432028
C     -1.43116195    -0.52681571    -0.01238549
C     -1.56256308    -2.06442597     0.13411299
N     -2.49013581    -2.27125457     1.26118608
C     -2.73607187    -1.11863326     1.71699250
O     -2.18775606    -0.02089283     1.12974324
H      1.09385420     1.87864911     0.01310205
H     -0.31461528     1.84226688    -1.06887966
H     -0.54789660     2.03008933     0.67635799
H      0.57753550    -0.46065535    -0.72345470
H      0.09061987    -0.03878450     2.00602840
H     -1.92198681    -0.14869195    -0.91600630
H     -1.95637074    -2.53974545    -0.76837833
H     -0.59856413    -2.52606389     0.37222403
H     -3.36923948    -0.89649653     2.56916194
      22
Molecule      13877 -2106.60199826   CC(C)C1CCC=C1
C      0.00042771     1.55695832     0.02020367
C      0.03739112     0.02182161     0.04157277
C      0.82396038    -0.46734000     1.26600635
C     -1.38884031    -0.57069052    -0.00722299
C     -2.20959205    -0.14930670    -1.26033631
C     -3.08930439    -1.36910858    -1.62973133
C     -2.37835442    -2.51194238    -0.94661936
C     -1.46994291    -2.08395942    -0.07224904
H      1.01307461     1.97312149     0.04026391
H     -0.50040861     1.94293514    -0.87221067
H     -0.53410373     1.94442218     0.89636955
H      0.56397060    -0.32085264    -0.86130509
H      0.94958855    -1.55362678     1.27027805
H      1.82368504    -0.02082512     1.28965471
H      0.31517423    -0.18525762     2.19592732
H     -1.90526831    -0.23037233     0.90698636
H     -2.79368654     0.76011183    -1.09992748
H     -1.51474691     0.05393051    -2.08377970
H     -4.11337512    -1.26648835    -1.24240417
H     -3.18656986    -1.50603358    -2.71283876
H     -2.62867095    -3.55166616    -1.12910492
H     -0.87665401    -2.72965968     0.56525554
      19
Molecule      13878 -1813.24445905   CC(C)C1COC=N1
C      0.22394674     1.47666059    -0.29703245
C     -0.01115788    -0.00558508     0.02703464
C      0.74087951    -0.41500218     1.29863381
C     -1.51551989    -0.30666058     0.15079723
C     -2.32992035    -0.06581011    -1.15159809
O     -3.05120396    -1.30543995    -1.36043014
C     -2.60112708    -2.14079709    -0.39566434
N     -1.77542779    -1.72819498     0.47006178
H      1.29315452     1.68514031    -0.40252508
H     -0.26353372     1.78416336    -1.22841062
H     -0.15954377     2.11617753     0.50722510
H      0.36889031    -0.61112544    -0.80857093
H      0.40111410     0.17508413     2.15854198
H      0.57324142    -1.46876476     1.52875266
H      1.81639534    -0.24482431     1.18424292
H     -1.91448422     0.29945372     0.97624045
H     -3.05950113     0.74353105    -1.08122349
H     -1.69309610     0.10205255    -2.02667992
H     -3.01210663    -3.14332269    -0.44759222
      20
Molecule      13879 -1918.93838895   CC(C)C1OCC=C1
C     -0.06241516     1.51354280    -0.07239824
C     -0.02623367    -0.01687637     0.02105870
C      0.86542182    -0.47816381     1.18162869
C     -1.45573104    -0.58100096     0.15684735
O     -2.27397076    -0.11903277    -0.92785068
C     -2.85830499    -1.21378456    -1.62446057
C     -2.34968095    -2.43993600    -0.92224547
C     -1.56722416    -2.08270952     0.08890247
H      0.94144074     1.91720338    -0.24011152
H     -0.70999647     1.83689866    -0.88992041
H     -0.44627692     1.95166380     0.85725319
H      0.38198682    -0.41440050    -0.91794006
H      0.44689597    -0.16770893     2.14693461
H      0.98860911    -1.56527312     1.20337512
H      1.86297732    -0.03502664     1.10063788
H     -1.87999262    -0.19656066     1.10251809
H     -3.95736714    -1.13841705    -1.58873981
H     -2.56918881    -1.18288583    -2.68703039
H     -2.61188693    -3.44703314    -1.22085721
H     -1.07093974    -2.74478382     0.78578367
      20
Molecule      13880 -1922.21900845   CC(O)C1CCC=C1
C      0.10159467     1.56747832    -0.05304348
C      0.01608361     0.04266294     0.05511205
O      0.74181979    -0.43386348     1.18475341
C     -1.43434342    -0.48863357     0.05448636
C     -1.50156919    -2.04333334     0.05703850
C     -2.62362222    -2.43337268     1.05387271
C     -2.84631715    -1.16381287     1.83747691
C     -2.22590517    -0.11725697     1.29372790
H      1.14857394     1.88196291    -0.06063123
H     -0.37599190     1.92660084    -0.97110999
H     -0.38845468     2.05680146     0.79603196
H      0.53336354    -0.39495380    -0.80827604
H      0.20121176    -0.26005530     1.96497615
H     -1.92907998    -0.07430324    -0.83675113
H     -1.66732272    -2.45224527    -0.94255648
H     -0.54286202    -2.42436662     0.41878155
H     -3.54918079    -2.72731345     0.53908364
H     -2.34784147    -3.28317286     1.68897040
H     -3.48886153    -1.12173116     2.71106123
H     -2.30194569     0.90186337     1.65844590
      17
Molecule      13881 -1629.73307989   CC(O)C1COC=N1
C      0.03888600     1.52401677     0.18215317
C     -0.05212878     0.01185754    -0.01929758
O     -1.39875170    -0.43714097    -0.07314171
C      0.70916126    -0.45793825    -1.27410245
C      0.71448824    -1.99871661    -1.44547406
O      0.15146581    -2.21196220    -2.76748334
C     -0.21546611    -0.98902198    -3.19619045
N      0.03016672     0.03790646    -2.49242471
H      1.07585615     1.83849687     0.34154971
H     -0.34166687     2.05020439    -0.69848124
H     -0.55123352     1.81916866     1.05354821
H      0.38226976    -0.49741269     0.85047650
H     -1.78049089    -0.04924803    -0.87112996
H      1.72574997    -0.04796380    -1.24547300
H      1.70987182    -2.44655683    -1.42737118
H      0.06472149    -2.49730580    -0.72154305
H     -0.70807772    -0.98285886    -4.16293859
      18
Molecule      13882 -1733.43027466   CC(O)C1OCC=C1
C     -0.02143519     1.52039324    -0.06795019
C     -0.02979482    -0.00201652     0.01281601
O      0.77736518    -0.48982180     1.08132399
C     -1.45746599    -0.56931151     0.14804124
O     -2.27671430    -0.11834181    -0.93375269
C     -2.87690001    -1.22779423    -1.60089364
C     -2.32178417    -2.44288056    -0.91277704
C     -1.52497003    -2.07031670     0.08151495
H      1.00038796     1.89174674    -0.18490883
H     -0.62821283     1.86077240    -0.91025179
H     -0.44465155     1.95707641     0.84663198
H      0.41290753    -0.42368481    -0.89697115
H      0.52913651    -0.00697755     1.87759941
H     -1.87446965    -0.19067058     1.10108855
H     -3.97447669    -1.16525717    -1.52238032
H     -2.62797659    -1.19398086    -2.67262136
H     -2.56291251    -3.45467792    -1.21308062
H     -0.97189030    -2.70464638     0.75986027
      24
Molecule      13883 -2238.84961885   CC(C)C1CCCC1
C     -0.05465200     1.56935523     0.12512135
C      0.01757551     0.03723059     0.03797587
C      0.83915860    -0.51957712     1.21005869
C     -1.38432941    -0.59264218    -0.03691842
C     -2.23042112    -0.12773052    -1.25485893
C     -3.14529018    -1.32440028    -1.64513745
C     -2.84706785    -2.43097454    -0.60907647
C     -1.41594269    -2.13065172    -0.14384973
H      0.94831889     2.00806298     0.15640763
H     -0.58160865     2.00378802    -0.72924628
H     -0.58021057     1.88279097     1.03564304
H      0.54092927    -0.22353954    -0.89501328
H      0.34015011    -0.32068000     2.16656900
H      0.98750507    -1.60012765     1.12995653
H      1.82795828    -0.05039194     1.25134620
H     -1.92336482    -0.31599945     0.88242134
H     -2.80707729     0.77233705    -1.02543381
H     -1.56882785     0.13239775    -2.08932294
H     -4.20427537    -1.05198561    -1.66127230
H     -2.89907963    -1.67511377    -2.65264517
H     -3.53192943    -2.34499267     0.24348334
H     -2.96798487    -3.43917229    -1.01605781
H     -0.69419967    -2.46338860    -0.90353290
H     -1.15852572    -2.63435444     0.79198051
      22
Molecule      13884 -2052.10844846   CC(C)C1CCCO1
C      0.03245589     1.52408014     0.02929597
C     -0.08798170    -0.00670800    -0.01711529
C     -1.56031649    -0.43598025     0.04227802
C      0.64794579    -0.55683400    -1.25002762
C      0.77326557    -2.08190432    -1.37177177
C      0.90362519    -2.26887718    -2.88953027
C     -0.02733625    -1.16994534    -3.42004631
O     -0.02111885    -0.12825327    -2.44516074
H      1.08101508     1.84099065     0.03801083
H     -0.44492062     1.97119452    -0.84799646
H     -0.44881808     1.93040641     0.92468609
H      0.43449912    -0.41734480     0.85914959
H     -2.08932367    -0.10044890    -0.85421882
H     -1.67632097    -1.52124993     0.11850214
H     -2.05216027     0.00626434     0.91434799
H      1.66323043    -0.12355491    -1.25133207
H      1.62615182    -2.47219513    -0.81080927
H     -0.12913632    -2.57980516    -1.00295996
H      1.93461106    -2.08255448    -3.20894303
H      0.61953594    -3.26578497    -3.23533465
H      0.29976772    -0.76112068    -4.38310907
H     -1.05359046    -1.54600435    -3.54538820
      22
Molecule      13885 -2049.19931456   CC(C)C1CCOC1
C     -0.03596897     1.55937751     0.01214333
C     -0.04162393     0.02445333     0.00563709
C     -1.48342976    -0.50568672    -0.00365614
C      0.77202634    -0.54265292    -1.16897628
C      2.25739563    -0.13712365    -1.21369026
C      2.85795962    -1.23814291    -2.08644888
O      2.13219676    -2.42330075    -1.77588880
C      0.87976125    -2.08256153    -1.18393218
H      0.97738823     1.96298886     0.09406089
H     -0.48096743     1.95598886    -0.90854918
H     -0.61836280     1.94796546     0.85408997
H      0.44132152    -0.32094364     0.93217028
H     -2.00437672    -0.20344265    -0.92019855
H     -1.51917799    -1.59777260     0.05553627
H     -2.05092869    -0.10902213     0.84452490
H      0.29758971    -0.21581065    -2.10553004
H      2.42543829     0.86259632    -1.62106680
H      2.68808152    -0.17177354    -0.20537973
H      2.74834565    -0.99238723    -3.15531231
H      3.91971501    -1.42264939    -1.89182270
H      0.84825336    -2.48689034    -0.16040530
H      0.07015169    -2.55444277    -1.75356760
      20
Molecule      13886 -1863.74642111   CC(C)C1COCO1
C      0.03787053     1.51511916    -0.06866243
C      0.00686741    -0.01093056     0.10175218
C      0.71636605    -0.42496150     1.39844724
C     -1.44037634    -0.52194107     0.01969560
C     -1.63119225    -2.04869412    -0.04134817
O     -2.85038930    -2.25557993     0.65729809
C     -2.83896235    -1.29804576     1.68331263
O     -2.19571151    -0.14267346     1.17937219
H      1.06517748     1.89207280    -0.04831198
H     -0.41414352     1.81969798    -1.01849722
H     -0.51872911     2.00154748     0.73877034
H      0.53843643    -0.46020766    -0.75052941
H      0.78122455    -1.51089524     1.51503298
H      1.73837896    -0.03399457     1.41412075
H      0.18536436    -0.02287564     2.26605767
H     -1.92193659    -0.06358470    -0.85627274
H     -1.74842305    -2.42825962    -1.05839077
H     -0.80357073    -2.58457595     0.44654386
H     -3.87336522    -1.06267142     1.95589564
H     -2.29208897    -1.67216111     2.56774906
      20
Molecule      13887 -1867.65392257   CC(C)C1OCCO1
C      0.04384813     1.56825348     0.06539536
C     -0.05362143     0.03870716     0.01776952
C      0.50365478    -0.52925460    -1.29322567
C      0.66451739    -0.57739966     1.21243253
O      0.12117055    -0.10041149     2.43749361
C      0.09186479    -1.18190571     3.36299027
C      0.69937350    -2.35847013     2.57650600
O      0.49835188    -1.97695017     1.22682513
H      1.08680225     1.89847316    -0.01198608
H     -0.50577555     2.01275650    -0.77004868
H     -0.36689000     1.95979195     0.99874620
H     -1.10613182    -0.25488602     0.11731010
H      1.56450312    -0.27697509    -1.41040299
H      0.40976344    -1.61725563    -1.32471847
H     -0.03167385    -0.11013265    -2.15082808
H      1.74562836    -0.33220704     1.18395629
H      0.67139374    -0.93461189     4.26019093
H     -0.94646089    -1.37574667     3.65812361
H      1.77201965    -2.47176892     2.79638000
H      0.19886971    -3.31348608     2.74921212
      22
Molecule      13888 -2053.72867791   CC(O)C1CCCC1
C      0.10754757     1.49629208    -0.08136685
C     -0.02789421    -0.02496110     0.00963506
O      0.73962023    -0.53239558     1.10103123
C     -1.48778755    -0.49696006     0.08235212
C     -2.32654818    -0.10016275    -1.16342104
C     -3.28310501    -1.28026044    -1.39541269
C     -2.41255402    -2.49848603    -1.05276288
C     -1.62437372    -2.04822348     0.19423236
H      1.16345511     1.77917537    -0.10226046
H     -0.37675333     1.89481027    -0.97780836
H     -0.35744393     1.97712077     0.78917566
H      0.43705325    -0.47898234    -0.87612385
H      0.38124761    -0.14914741     1.90957250
H     -1.93044152    -0.03023625     0.97396419
H     -2.84249777     0.85610057    -1.04069873
H     -1.66551932     0.00367103    -2.03451166
H     -4.13152279    -1.21971792    -0.70159339
H     -3.69310770    -1.30658031    -2.40952934
H     -2.98957203    -3.41234739    -0.88424576
H     -1.72552920    -2.70109447    -1.88394092
H     -0.64696607    -2.52859695     0.28015246
H     -2.17953605    -2.30972922     1.10102019
      20
Molecule      13889 -1869.31368512   CC(O)C1CCCO1
C     -0.20492787     1.53479522     0.04020455
C      0.04042346     0.02694712    -0.04897530
O      0.79471594    -0.30867451    -1.20467727
C      0.74451713    -0.51989357     1.20229348
C      0.87605361    -2.04501518     1.25687104
C      2.17437971    -2.23148333     2.05360334
C      3.01631238    -1.04332609     1.57083378
O      2.09270035    -0.01805609     1.18813387
H      0.73892111     2.06443514     0.20424658
H     -0.65187198     1.89677734    -0.88921140
H     -0.87893085     1.77687745     0.86926345
H     -0.91952685    -0.49342561    -0.15687880
H      1.69345926    -0.01321843    -1.00656662
H      0.23363621    -0.14397415     2.10272438
H      0.00983165    -2.52235395     1.72122646
H      0.98334075    -2.43027937     0.23790698
H      1.97908715    -2.14969191     3.12818222
H      2.66417868    -3.19150717     1.87369646
H      3.68376284    -0.64750654     2.34432130
H      3.63012538    -1.31731460     0.70134815
      20
Molecule      13890 -1863.34042248   CC(O)C1CCOC1
C      0.01107001     1.51583788    -0.17794496
C      0.06433443    -0.00614233    -0.02469729
O      0.82145489    -0.60722340    -1.07489849
C      0.69745352    -0.45337979     1.29708304
C      0.76875427    -1.99867082     1.46367921
C      2.27555058    -2.27376023     1.61462249
O      2.82765684    -1.07841553     2.14658057
C      2.17637646    -0.01645395     1.46859689
H      1.01666598     1.94679524    -0.16735672
H     -0.46484485     1.79376456    -1.12571185
H     -0.57183825     1.97119643     0.62945221
H     -0.96808437    -0.39351379    -0.04854561
H      0.44866585    -0.32174577    -1.91440990
H      0.09457084    -0.02580853     2.10397410
H      0.22596058    -2.31492609     2.35811925
H      0.34636304    -2.52088451     0.60282038
H      2.51311103    -3.08863625     2.30344101
H      2.72207985    -2.50142712     0.63385375
H      2.63317514     0.14932746     0.48167338
H      2.29992853     0.88681134     2.07153462
      18
Molecule      13891 -1680.52997141   CC(O)C1COCO1
C      0.08147324     1.53614669    -0.14215621
C      0.01252244     0.02362079     0.07538090
O      0.61033712    -0.35611715     1.30568520
C     -1.42769096    -0.50367265     0.01507766
C     -1.55868094    -2.03050395     0.08055919
O     -2.77293005    -2.21727691     0.79854498
C     -2.78689201    -1.19793306     1.75675157
O     -2.12451285    -0.06953659     1.19411262
H      1.11342835     1.88074301    -0.03933871
H     -0.28086059     1.80946835    -1.13893528
H     -0.53611429     2.05617486     0.59738711
H      0.59464431    -0.48305022    -0.70527949
H      0.01005566    -0.03405724     1.99072562
H     -1.94200883    -0.10475474    -0.86996686
H     -1.66263981    -2.50578248    -0.89641035
H     -0.70479234    -2.46349427     0.61998738
H     -3.82748205    -0.94573645     1.98834369
H     -2.25790837    -1.50247174     2.67669195
      18
Molecule      13892 -1681.41099470   CC(O)C1OCCO1
C      0.53185716     0.39044139    -0.87383033
C      0.04731133    -0.23646538     0.43145705
O     -0.04063149     0.70506478     1.49167091
C     -1.30773874    -0.93346755     0.28783451
O     -2.28299935     0.01866614    -0.08426236
C     -3.30080965    -0.72780259    -0.73264535
C     -2.50763420    -1.82119128    -1.46873984
O     -1.29216699    -1.92060688    -0.72849801
H      1.49194200     0.88556884    -0.70972402
H      0.65229899    -0.37484403    -1.64507201
H     -0.18824238     1.13111832    -1.23456282
H      0.76663689    -0.99144279     0.76760071
H     -0.75421231     1.31263651     1.26300643
H     -1.58997450    -1.39622830     1.25037477
H     -3.99242117    -1.16358436     0.00354500
H     -3.85685092    -0.06095321    -1.39463063
H     -3.02636186    -2.78612305    -1.47368515
H     -2.27991981    -1.53714550    -2.50315492
      24
Molecule      13893 -2220.66753199   CC(C)C1C(C)C1C
C      0.19623833     1.41999820     0.22892726
C     -0.24984258    -0.02295828    -0.05547869
C     -1.75234531    -0.07758735    -0.37402012
C      0.56149623    -0.61975892    -1.19475916
C      1.94848570    -1.21179592    -1.02554455
C      2.66403349    -1.29460197     0.30771740
C      0.77998587    -2.10900879    -1.38788530
C      0.23151897    -3.16250170    -0.44671254
H      1.25606955     1.46522478     0.49687359
H      0.04966942     2.05313123    -0.65446798
H     -0.38072288     1.85885007     1.05017000
H     -0.08179939    -0.60842252     0.85585818
H     -1.97794936     0.49459680    -1.28200296
H     -2.08902056    -1.10561901    -0.53796760
H     -2.34641163     0.34830942     0.44183296
H      0.42033135    -0.06212811    -2.12047822
H      2.63008803    -1.00547773    -1.84797253
H      1.98589867    -1.47082003     1.14584100
H      3.39716979    -2.10939228     0.30533594
H      3.20772647    -0.36676583     0.51832411
H      0.76757431    -2.43555139    -2.42555192
H      0.20615156    -2.83310884     0.59455189
H     -0.79108816    -3.44126440    -0.72490860
H      0.84025429    -4.07318088    -0.48537624
      22
Molecule      13894 -2034.35934313   CC(C)C1C(C)C1O
C      0.30109394     1.04700060     0.70992390
C      0.19421696    -0.28425294    -0.04849636
C      1.14187485    -1.33988859     0.54173122
C     -1.23794820    -0.79575914    -0.03730182
C     -2.29580675    -0.36883275    -1.04648074
C     -2.01077327     0.58803190    -2.18471335
C     -1.73405225    -1.77770268    -1.06156567
O     -0.81699253    -2.14485776    -2.05670622
H      1.32815201     1.42740761     0.69463819
H     -0.34934027     1.81166185     0.27369291
H      0.01004298     0.92378725     1.76029054
H      0.49758725    -0.11515292    -1.08621868
H      0.87135870    -1.57506397     1.57846286
H      1.09997943    -2.26527607    -0.03888168
H      2.17711295    -0.98178274     0.54328088
H     -1.61436349    -0.96454826     0.97074763
H     -3.30162322    -0.28134797    -0.64197650
H     -1.06316325     0.35899045    -2.67691107
H     -2.79956026     0.52811398    -2.94378428
H     -1.97084609     1.62630663    -1.83865224
H     -2.37611777    -2.59220215    -0.72559581
H     -1.30400344    -2.28483690    -2.87555158
      23
Molecule      13895 -2090.98203256   CC(C)C1C(C)N1C
C     -1.43239773     0.36395730     0.39922170
C      0.04336636     0.21983836    -0.00491379
C      0.65718792     1.58882475    -0.33924235
C      0.82008118    -0.45214872     1.11768709
C      0.88882871    -1.93546707     1.31651916
C      0.21674836    -2.93563041     0.39775070
N      2.08520003    -1.17384530     0.94456363
C      2.68687309    -1.34322376    -0.36870648
H     -1.52844590     0.95456848     1.31802771
H     -2.00657382     0.87267457    -0.38228704
H     -1.89543716    -0.61069791     0.58066869
H      0.08518317    -0.39834862    -0.90768012
H      0.63593582     2.24762133     0.53682953
H      1.69945285     1.49596684    -0.65833631
H      0.10011900     2.08371926    -1.14171593
H      0.81951835     0.16036947     2.02302222
H      0.93194285    -2.28883785     2.34782754
H      0.07223765    -2.56780038    -0.61954338
H      0.80346295    -3.85938512     0.33800451
H     -0.76840366    -3.20156678     0.79599405
H      1.99070851    -1.44827786    -1.21313225
H      3.33307642    -0.48326660    -0.57376869
H      3.32209245    -2.23519412    -0.34917802
      20
Molecule      13896 -1847.79952298   CC(C)C1C(O)C1O
C      0.04559649     1.34896450    -0.32519515
C      0.06157169    -0.11884481     0.12543886
C      0.73727401    -0.27887354     1.49586226
C     -1.34837020    -0.68309743     0.14228650
C     -2.02720799    -1.13478233    -1.13803663
O     -1.31565227    -1.12039611    -2.33748737
C     -1.63049527    -2.15692943    -0.10600631
O     -0.59689554    -3.00286615    -0.54226490
H      1.05865784     1.76484070    -0.34841924
H     -0.38509851     1.43678888    -1.32596823
H     -0.55052645     1.96395605     0.35960989
H      0.64238274    -0.68293491    -0.61225407
H      0.19224176     0.27443228     2.26966261
H      0.77433747    -1.32774238     1.81299860
H      1.76421740     0.10092115     1.47698759
H     -2.00476425    -0.21913768     0.87722760
H     -3.08063954    -0.90922591    -1.27831393
H     -0.74753390    -1.90308130    -2.32189753
H     -2.39656442    -2.65720659     0.48358144
H      0.08322814    -3.04416250     0.13752442
      22
Molecule      13897 -2034.69945326   CC(O)C1C(C)C1C
C     -2.06903921     0.62852316     1.79836874
C     -1.32816684    -0.48005718     1.04602282
O     -1.13569978    -0.12536950    -0.32648243
C     -0.01382863    -0.82907980     1.71562020
C      0.13632915    -1.93462920     2.74767154
C     -1.01924926    -2.78652800     3.23232054
C      0.76169524    -2.08516010     1.37585269
C      0.28184496    -3.08358594     0.34235661
H     -1.44986776     1.53200517     1.86271265
H     -2.99579489     0.88688420     1.27892204
H     -2.31135436     0.31772707     2.81988873
H     -1.97500593    -1.36077316     1.00021015
H     -0.48819752     0.58773732    -0.35162989
H      0.59389177     0.05698287     1.90342891
H      0.84192905    -1.70516900     3.54305223
H     -1.71612530    -3.05588800     2.43541551
H     -0.64956443    -3.72143036     3.66817650
H     -1.59278374    -2.26717000     4.00852596
H      1.84129860    -1.95284295     1.35740744
H     -0.79617399    -3.25346418     0.38297284
H      0.51086220    -2.73075125    -0.66792122
H      0.77229326    -4.05312796     0.48385032
      20
Molecule      13898 -1850.79399816   CC(O)C1C(C)C1O
C      0.46715048     0.60023900    -1.34103554
C     -0.00464264     0.03369406    -0.00481757
O      0.10381828     1.02766430     1.03910801
C     -1.41459806    -0.52503444    -0.07543938
C     -1.72404829    -2.01179883     0.08456089
C     -0.64775218    -3.06100512     0.25805689
C     -2.04448601    -1.04621703     1.19797339
O     -1.25885042    -1.08027241     2.35077466
H      1.47529596     1.01263295    -1.24836635
H      0.47417451    -0.17941189    -2.10938162
H     -0.20209663     1.39888075    -1.68437709
H      0.69210981    -0.74360534     0.31697880
H     -0.51446249     1.73684786     0.82802227
H     -2.07149272     0.02365575    -0.74821960
H     -2.58229157    -2.34394649    -0.49384914
H      0.03816698    -2.79178690     1.06371146
H     -1.10161344    -4.01984765     0.52920562
H     -0.07227009    -3.21518828    -0.66148682
H     -3.09311605    -0.81120095     1.38037370
H     -0.75769101    -0.25109342     2.36308514
      21
Molecule      13899 -1905.02775904   CC(O)C1C(C)N1C
C      0.35779738     0.50589012    -1.48208275
C      0.00333479     0.22208497    -0.02071313
O      0.02005691     1.42009505     0.75954258
C     -1.34236024    -0.46958247     0.09122146
C     -1.51583227    -1.95795554     0.15647414
C     -0.36391979    -2.94108384     0.10379787
N     -1.81807258    -1.11372406     1.31334241
C     -0.98252882    -1.13879487     2.50671621
H      1.29484231     1.06591180    -1.53946308
H      0.46634850    -0.42338415    -2.05070343
H     -0.42726698     1.10237706    -1.96285063
H      0.79260199    -0.39109373     0.42088085
H     -0.71745898     1.96791207     0.46737836
H     -2.12685186     0.09910085    -0.41830075
H     -2.41836415    -2.35782544    -0.30768228
H      0.56671610    -2.55260949     0.52062966
H     -0.61737044    -3.85475892     0.65287253
H     -0.16754859    -3.22813449    -0.93498138
H      0.07562133    -1.38740025     2.34701677
H     -1.02021671    -0.15257095     2.97617442
H     -1.39694653    -1.87286870     3.20535448
      18
Molecule      13900 -1659.77572323   CC(O)C1C(O)C1O
C      0.07836401     1.32248745    -0.34488823
C      0.06146303    -0.10754626     0.19652877
O      0.61956987    -0.18492316     1.50666976
C     -1.33989220    -0.69435659     0.16341503
C     -1.98510452    -1.14487187    -1.13634800
O     -1.24628182    -1.12342149    -2.32149712
C     -1.58900842    -2.16089569    -0.08969948
O     -0.45617820    -2.93283050    -0.40842694
H      1.08574813     1.74174911    -0.27150507
H     -0.24000070     1.33418402    -1.39104322
H     -0.60370290     1.96560887     0.22627380
H      0.72399507    -0.72752820    -0.41171565
H      0.11045745     0.40434511     2.07413854
H     -2.01854428    -0.23533336     0.88133264
H     -3.03298786    -0.91972540    -1.31061379
H     -0.56075625    -1.79913240    -2.21894223
H     -2.34289503    -2.67757165     0.50024123
H     -0.76482494    -3.75821309    -0.79815224
      16
Molecule      13901 -1553.82890701   CC(=O)C1C(O)C1O
C      0.04549551     1.40846967     0.04404799
C      0.01033293    -0.09970491    -0.03119565
O      1.05963874    -0.75061301    -0.10789554
C     -1.28748205    -0.76555804    -0.01116617
C     -1.38824785    -2.11120011    -0.81667947
O     -0.35934345    -2.51622037    -1.63615496
C     -1.32693291    -2.18626172     0.65952957
O     -0.23548483    -2.66783083     1.34585946
H      1.07770483     1.75895107     0.01920217
H     -0.51319042     1.84146436    -0.79314091
H     -0.44059868     1.75214726     0.96387990
H     -2.17045447    -0.14072979     0.05727720
H     -2.35161466    -2.26572532    -1.29298013
H      0.46952708    -2.16614365    -1.26873317
H     -2.24824012    -2.39226209     1.19578630
H      0.56162546    -2.27895920     0.94840512
      20
Molecule      13902 -1924.29794732   CC1C(C)C1C(C)=O
C     -0.24824566     1.25294408    -1.38177447
C     -0.03295212    -0.05177578    -0.64659804
C      1.31550358    -0.61511252    -0.33409422
C      2.61578214     0.05646833    -0.71797337
C      0.42988271    -0.11263866     0.82002587
C      0.75994587     1.11038210     1.60119482
C      0.39362277     1.05245882     3.07638152
O      1.28406334     2.10216726     1.12866111
H      0.45168477     2.02397402    -1.06164575
H     -0.13590279     1.09977029    -2.46099990
H     -1.26174592     1.62898266    -1.20558305
H     -0.79496488    -0.79702271    -0.86373412
H      1.36928371    -1.70117197    -0.36214161
H      2.57967074     1.13497654    -0.56830383
H      3.44193104    -0.33610210    -0.11547855
H      2.84825735    -0.14677668    -1.76937891
H     -0.03401583    -0.89287721     1.41514715
H      0.90587586     0.21466167     3.56345264
H      0.67147494     1.98759123     3.56359377
H     -0.68206875     0.87834244     3.19520848
      19
Molecule      13903 -1818.62284270   CC1C(C)C1C(N)=O
C     -0.13318180     1.29920071     0.67952160
C      0.12410583    -0.08380009     0.12052554
C      0.59117414    -0.33860150    -1.28212687
C      0.85413575     0.75848708    -2.29131508
C      1.53375552    -0.63771177    -0.11211728
C      2.75352834     0.18532173     0.14779537
N      3.81952089    -0.53247286     0.62440079
O      2.84563095     1.38780842    -0.04955010
H      0.63157510     2.01125910     0.37173293
H     -1.11304647     1.66332237     0.35082234
H     -0.14139756     1.27264445     1.77467441
H     -0.55636786    -0.83689706     0.51201791
H      0.19127814    -1.24532571    -1.73086704
H      1.36693178     1.60884746    -1.84374701
H      1.48234489     0.38334957    -3.10651281
H     -0.08917670     1.10069067    -2.73166553
H      1.65786186    -1.69220957     0.11713806
H      3.73125691    -1.48609273     0.92721999
H      4.63629995    -0.01429325     0.90430142
      19
Molecule      13904 -1806.99634726   CC1C(C)N1C(C)=O
C      0.09176107     1.39120557     0.32558296
C     -0.05713122    -0.07609910    -0.00552696
C      0.66620171    -0.74033108    -1.16015266
C      1.61542615    -0.01305481    -2.08475120
N      1.01397293    -1.03271943     0.21022331
C      2.24881600    -0.90584629     0.82301569
C      2.19022980    -0.46041796     2.27463049
O      3.28413827    -1.20617186     0.26444014
H      1.08369973     1.77596304     0.07863816
H     -0.64919004     1.97522599    -0.23069203
H     -0.08300966     1.56961256     1.39162751
H     -1.04386312    -0.47465414     0.23341970
H      0.12709489    -1.55444943    -1.64574052
H      2.10070051     0.83850187    -1.60464504
H      2.40668236    -0.69018540    -2.41540599
H      1.07301672     0.34721024    -2.96514276
H      2.16477475     0.63365430     2.32759397
H      1.29874461    -0.84163034     2.77851779
H      3.08973576    -0.80536992     2.78564731
      18
Molecule      13905 -1698.47360467   CC1C(C)N1C(N)=O
C      0.23433499     1.46121759     0.29046953
C     -0.04935838     0.01179692    -0.02793700
C      0.62429302    -0.73308042    -1.15213035
C      1.63098380    -0.10428350    -2.08843528
N      0.93038881    -1.04474188     0.23253050
C      2.18903660    -0.88463191     0.81652755
N      2.11829348    -0.43473872     2.12345181
O      3.23651930    -1.14875359     0.26161681
H      1.24782667     1.75936293     0.01659269
H     -0.47197457     2.10264870    -0.24725869
H      0.11496848     1.65529618     1.36106558
H     -1.06919432    -0.29192839     0.21066943
H      0.02706925    -1.51199711    -1.62677441
H      2.20088012     0.69935868    -1.62095454
H      2.35070958    -0.85427504    -2.42449236
H      1.11162037     0.29819078    -2.96489397
H      1.26266231    -0.60904286     2.62697112
H      2.96653215    -0.57893138     2.64948603
      19
Molecule      13907 -1795.03036920   CC1C(N1C)C(C)=O
C      0.16881121     1.87565210     0.07076589
C     -0.13734911     0.39999731    -0.06787662
C      0.49264467    -0.41404081    -1.17184639
N      0.80790074    -0.65960393     0.23735131
C      2.15468429    -0.34113840     0.69327971
C     -0.24713457    -1.45636637    -1.95951539
C     -1.06998738    -2.46991738    -1.19066754
O     -0.17396444    -1.45760203    -3.16972636
H      1.16038778     2.13705620    -0.30441634
H     -0.56461484     2.45936014    -0.49435836
H      0.10550913     2.18901288     1.11880552
H     -1.15646134     0.13978785     0.21710952
H      1.22797935     0.11931809    -1.77458065
H      2.62060701     0.51477559     0.18402600
H      2.12943759    -0.13254162     1.76745352
H      2.79186758    -1.21578015     0.53198103
H     -1.92413275    -1.97968726    -0.70883822
H     -1.43825523    -3.23179460    -1.87815140
H     -0.47383897    -2.91453507    -0.38956542
      18
Molecule      13908 -1692.04351514   CC1C(N1C)C(N)=O
C      0.28402524     1.81536261    -0.61323546
C     -0.03593176     0.33988393    -0.52380035
C      0.82380863    -0.68550997    -1.20693121
N      0.75273946    -0.61489631     0.25206048
C      1.93906054    -0.17955042     0.97787799
C      0.24273063    -1.89398531    -1.89590952
N     -0.51952423    -2.67558447    -1.08063735
O      0.42408805    -2.10364907    -3.08073719
H      1.34871835     2.00832257    -0.76126272
H     -0.25257617     2.25497730    -1.45981214
H     -0.03728241     2.34176505     0.29239832
H     -1.10230549     0.12294492    -0.47775949
H      1.71459028    -0.30387004    -1.70269507
H      2.54783643     0.56597842     0.44762506
H      1.63851578     0.24232440     1.94206364
H      2.56950416    -1.05289590     1.17052765
H     -0.44627959    -2.53333629    -0.08475413
H     -0.86306197    -3.54861223    -1.44438250
      18
Molecule      13909 -1740.70624696   CC1C(O)C1C(C)=O
C     -0.16098950     1.54984490    -0.07447970
C     -0.00117932     0.05047807     0.02240948
C      1.28740499    -0.64030213    -0.24740495
O      2.44940649     0.03789524    -0.54825588
C      0.73511203    -0.64039660     1.20289329
C      1.48016475     0.13760322     2.20885253
C      1.37406935    -0.32214159     3.64809334
O      2.18246893     1.09883319     1.91011004
H      0.72780350     2.08021378     0.26758429
H     -0.34708249     1.83331427    -1.11574251
H     -1.01078635     1.89230940     0.52459449
H     -0.88630573    -0.51068756    -0.26772200
H      1.25418393    -1.60158809    -0.75247368
H      2.60440053     0.67786275     0.17150914
H      0.28242007    -1.55584586     1.56796135
H      1.72324229    -1.35700038     3.73953070
H      1.97197099     0.32496007     4.29056079
H      0.32839692    -0.30935649     3.97532538
      17
Molecule      13910 -1635.64547411   CC1C(O)C1C(N)=O
C     -0.27306989     1.45253455     0.06625511
C      0.02598033    -0.02903395     0.06110327
C      1.37186578    -0.56994826    -0.30169852
O      2.44092204     0.24898667    -0.60651477
C      0.88384857    -0.71243122     1.15071445
C      1.58243887     0.09160388     2.18342089
N      1.50422674    -0.37969445     3.45689702
O      2.22582323     1.11122751     1.92636821
H      0.58476093     2.03814237     0.39689964
H     -0.54091351     1.77884377    -0.94413441
H     -1.11527415     1.68141899     0.72767345
H     -0.81288147    -0.65211619    -0.24036683
H      1.40574050    -1.49211881    -0.87574871
H      2.60045021     0.81022905     0.17734272
H      0.55160153    -1.69464908     1.47196286
H      0.92852575    -1.16411976     3.70507265
H      1.95978063     0.14376389     4.18635558
      15
Molecule      13911 -1448.76938918   NC(=O)C1C(O)C1O
N      0.08851188     1.26520990     0.02040357
C      0.09287916    -0.07817878    -0.19269861
O      1.14212341    -0.67943316    -0.42791392
C     -1.22392666    -0.75507737    -0.09431778
C     -1.73422906    -1.63193589    -1.27465029
O     -0.96955444    -1.78921527    -2.41060044
C     -1.25522815    -2.28635942    -0.02125631
O     -0.06535086    -2.99648293    -0.12353651
H      0.95106150     1.76239116    -0.13504595
H     -0.76880949     1.78985531     0.03251553
H     -1.99374360    -0.22316775     0.45540120
H     -2.79747806    -1.55004575    -1.48032310
H     -0.28042287    -2.43175118    -2.17690838
H     -1.96637396    -2.73673039     0.66577562
H      0.65616165    -2.32935050    -0.14902879
      17
Molecule      13914 -1663.64306409   N=C1OCC11CCC1
N      0.36804601     1.15449527    -0.17505117
C      0.16638543    -0.06289968     0.04846378
O      1.01697775    -1.05392826     0.49739868
C     -0.05582670    -2.04839512     0.44107121
C     -1.03584797    -0.96813785    -0.06218763
C     -2.37412541    -0.68063932     0.66888511
C     -3.14198498    -1.26092581    -0.54979346
C     -1.83494505    -1.14621611    -1.38045969
H      1.33514256     1.41916426     0.01926254
H      0.19133220    -2.84724333    -0.26381124
H     -0.25531917    -2.46156442     1.43384466
H     -2.51575649    -1.16220029     1.63988150
H     -2.52329846     0.39590755     0.78345506
H     -3.44273877    -2.30033957    -0.39278407
H     -4.00877417    -0.70056439    -0.90514944
H     -1.79708553    -0.23116999    -1.97677279
H     -1.55458965    -1.99215818    -2.01337137
      16
Molecule      13915 -1540.37196645   N=C1OCC11CCN1
N      0.01568510     1.19726144    -0.32072360
C      0.00904883    -0.01120061     0.01570636
O      1.00279315    -0.82048544     0.52180686
C      0.13409124    -2.00085678     0.46255857
C     -1.03454945    -1.11906629    -0.02175406
C     -2.36948111    -0.92922883     0.73968976
C     -3.03197243    -0.85447183    -0.65767786
N     -1.78468131    -1.41226893    -1.24622511
H      0.93095335     1.62727941    -0.17667125
H      0.49917388    -2.72276066    -0.27201680
H      0.03081493    -2.46259234     1.44774487
H     -2.65339793    -1.81615147     1.31000465
H     -2.44001030    -0.04444836     1.37166651
H     -3.91803033    -1.47316357    -0.82898303
H     -3.24804156     0.17576206    -0.96132330
H     -1.44313308    -0.93322776    -2.07344066
      15
Molecule      13916 -1474.73824105   N=C1OCC11CCO1
N      0.14335825     1.23277839    -0.17342704
C      0.07403180     0.00262388     0.04761829
O      1.02275287    -0.90395946     0.47788323
C      0.07565311    -2.01582047     0.39317910
C     -1.04088882    -1.03674404    -0.02030261
C     -2.37073189    -0.83341665     0.73006453
C     -3.00688736    -0.98633301    -0.66555948
O     -1.71187524    -1.25246051    -1.25886439
H      1.08446883     1.59634694    -0.01287641
H      0.35930286    -2.72242756    -0.39035490
H     -0.03291984    -2.51747284     1.35813553
H     -2.61351161    -1.62425304     1.44189702
H     -2.48318104     0.14124387     1.20476408
H     -3.69382431    -1.82799034    -0.80251085
H     -3.45665329    -0.07669828    -1.07632432
      15
Molecule      13917 -1471.71552793   N=C1OCC11COC1
N      0.08153629     1.20311805    -0.24564859
C      0.05539109    -0.02177300     0.01482962
O      1.04171308    -0.88203393     0.45419691
C      0.10742542    -2.00933647     0.46159294
C     -1.01794402    -1.08318899    -0.02774946
C     -2.37716100    -0.92346568     0.68046385
O     -3.09785943    -1.25286844    -0.52179575
C     -1.87691373    -1.35077200    -1.27879634
H      1.00829888     1.60510712    -0.09673145
H      0.42844152    -2.78912391    -0.23426790
H     -0.00650278    -2.41748631     1.46945065
H     -2.57181818    -1.63648574     1.49161234
H     -2.58720174     0.09548304     1.02549647
H     -1.80202637    -0.57520476    -2.04971055
H     -1.74789037    -2.34027946    -1.73539126
      18
Molecule      13918 -1784.97264743   O=C1CCC11CCC1
O      0.06088925     0.13825160    -0.56121434
C      0.00295178     1.26314820    -0.15072250
C     -1.11146409     2.12328069     0.47057258
C     -0.11335558     3.32262038     0.46466129
C      1.02019487     2.40979047    -0.07929047
C      2.34199385     2.09908115     0.68594256
C      3.04206577     1.90223397    -0.68365396
C      1.87590492     2.67917742    -1.34856501
H     -2.00699543     2.22150934    -0.14938931
H     -1.41995814     1.77484059     1.46103112
H     -0.39321534     4.12471101    -0.22265176
H      0.08773322     3.75935359     1.44543621
H      2.70157962     2.99037860     1.20956665
H      2.32969927     1.25708951     1.38248273
H      4.05063361     2.30467399    -0.79849748
H      3.03940800     0.85199291    -0.98307731
H      1.48478768     2.30208161    -2.29668738
H      2.09462537     3.74672439    -1.45059390
      16
Molecule      13919 -1595.99252325   O=C1CCC11CCO1
O     -0.10841053     0.00384317     0.03960427
C     -0.08827367     1.19735865    -0.02053270
C     -1.14560316     2.29079784    -0.27651309
C      0.02836245     3.26896165    -0.57907582
C      1.04471159     2.25528971     0.01175785
C      1.76796680     2.49650977     1.36182231
C      3.03231849     2.10131261     0.57395594
O      2.27854932     2.00021610    -0.65591977
H     -1.85332856     2.08115562    -1.08132168
H     -1.71033129     2.53595593     0.62851011
H      0.19708514     3.39576420    -1.65109458
H     -0.00475295     4.24926103    -0.10055980
H      1.73955751     3.53336410     1.70136959
H      1.48458611     1.83250841     2.17956019
H      3.82197079     2.85722806     0.50503020
H      3.47406302     1.13948411     0.85609626
      16
Molecule      13920 -1592.95286738   O=C1CCC11COC1
O     -0.09461113     0.08299052    -0.38624158
C     -0.09452076     1.23980351    -0.07861073
C     -1.15955198     2.22007303     0.43954853
C     -0.05501560     3.32357275     0.46633320
C      1.00180611     2.31314894    -0.05814651
C      2.35517494     2.03689422     0.63659922
O      3.09421054     2.27769904    -0.57374828
C      1.88579998     2.55324443    -1.30375383
H     -1.98582332     2.38359334    -0.25844727
H     -1.58320598     1.94003191     1.40843983
H     -0.23917350     4.16291022    -0.20792295
H      0.16421547     3.71856787     1.46078890
H      2.61388634     2.74814712     1.43182599
H      2.48530948     1.01089154     1.00183782
H      1.72902109     1.84288635    -2.12462389
H      1.85810407     3.57956440    -1.69246743
      17
Molecule      13921 -1660.57642531   O=C1CNC11CCC1
O      0.09067401     0.03982361    -0.25977830
C      0.01588057     1.21430687    -0.05094833
C     -1.11308732     2.20346318     0.28708909
N     -0.06164648     3.23161764     0.51654318
C      1.02154462     2.37085811    -0.00472791
C      2.37815553     2.17395139     0.71542328
C      3.03423899     1.95705053    -0.67459363
C      1.80438360     2.64475876    -1.32479171
H     -1.78533829     2.37987514    -0.56343527
H     -1.71760538     1.96508908     1.16880496
H     -0.19480585     4.08893355    -0.00764266
H      2.69517938     3.11025407     1.18364217
H      2.43835009     1.36679308     1.44900875
H      4.01122077     2.41100903    -0.84879572
H      3.08093399     0.89741588    -0.93459508
H      1.40117205     2.22889942    -2.25157219
H      1.96164455     3.72108663    -1.45345773
      15
Molecule      13922 -1467.86575734   O=C1CNC11COC1
O     -0.08281171     0.02470143    -0.16038140
C     -0.08073055     1.20696716     0.00117871
C     -1.13447363     2.28368348     0.31014824
N     -0.00966448     3.24446992     0.47933822
C      1.00095005     2.29541481    -0.01882809
C      2.37840886     2.12657508     0.65153154
O      3.06296543     2.24890472    -0.61266011
C      1.83709195     2.52025408    -1.30700497
H     -1.80504199     2.46913103    -0.53984666
H     -1.73949776     2.12889736     1.20958235
H     -0.09188234     4.09835111    -0.06048558
H      2.62341725     2.93906600     1.34655405
H      2.56121715     1.15630992     1.12729450
H      1.65842360     1.81900084    -2.13091916
H      1.78686588     3.55163099    -1.68634442
      16
Molecule      13923 -1597.47219058   O=C1COC11CCC1
O      0.03521537     0.01817134    -0.31793310
C     -0.00769528     1.18856000    -0.08792438
C     -1.07555406     2.20436733     0.33988129
O     -0.06760858     3.23724880     0.31133450
C      0.99063258     2.34721544    -0.09067946
C      2.29668489     2.23602179     0.73033453
C      3.05451119     2.02152148    -0.60907387
C      1.83474638     2.62901447    -1.35570231
H     -1.88394764     2.37160342    -0.38251371
H     -1.50308694     2.04748187     1.33784056
H      2.52568536     3.20498642     1.18263701
H      2.34937495     1.45711297     1.49420353
H      4.01402754     2.52701616    -0.72632151
H      3.17993621     0.96087325    -0.83666539
H      1.51080629     2.17051690    -2.29261923
H      1.93287917     3.70931484    -1.49438258
      14
Molecule      13924 -1403.87045916   O=C1COC11COC1
O     -0.13693017     0.01462491    -0.24871595
C     -0.09762504     1.18976194    -0.05511680
C     -1.08545724     2.29503867     0.34036326
O      0.00122908     3.24859718     0.27781366
C      0.98349627     2.27182708    -0.09443015
C      2.30973412     2.17494895     0.68555912
O      3.07777845     2.29232663    -0.52697672
C      1.89332405     2.51833692    -1.31431506
H     -1.87911331     2.50312519    -0.38699894
H     -1.51873231     2.20595266     1.34364974
H      2.45709087     3.02146797     1.36779647
H      2.49756861     1.23035261     1.20834197
H      1.80009492     1.80551639    -2.14138277
H      1.82037052     3.54653127    -1.69014781
      17
Molecule      13925 -1678.50813590   O=C1NCC11CCC1
O      0.09498099    -0.00306405    -0.04676807
C      0.04248734     1.19910578    -0.02809817
N     -0.99765996     2.09608915    -0.03154059
C     -0.15903808     3.29909698     0.00260553
C      1.07241735     2.35317687     0.00856068
C      2.15797993     2.30053225     1.11233550
C      3.15752310     1.79661468     0.03573711
C      2.19570103     2.33584109    -1.05799090
H     -1.99799890     1.96512687    -0.05074709
H     -0.24976515     3.93581879    -0.88428312
H     -0.28086677     3.90670288     0.90603682
H      2.41003485     3.30390612     1.46952906
H      1.96223257     1.65482370     1.97142306
H      4.17232964     2.19853037     0.05991249
H      3.20339383     0.70573655     0.01877055
H      2.03030525     1.71846678    -1.94386783
H      2.45944336     3.35014300    -1.37343321
      15
Molecule      13926 -1489.44706300   O=C1NCC11CCO1
O     -0.23461837     0.00658216     0.06750517
C     -0.12045934     1.20083758     0.01621664
N     -1.02007620     2.23865063    -0.02243305
C     -0.03186369     3.31985809    -0.09244573
C      1.06502771     2.21843586     0.00391715
C      2.15767657     2.15672402     1.08607976
C      3.11690373     1.98669414    -0.10898817
O      2.02321204     2.12972208    -1.04746389
H     -2.02858622     2.25017140    -0.00456497
H     -0.01337503     3.85830488    -1.04475261
H     -0.07029913     4.02676138     0.74303027
H      2.28595162     3.07498927     1.66150106
H      2.08377430     1.30399328     1.76202122
H      3.87126606     2.76903307    -0.24603083
H      3.59240068     1.00392413    -0.19243537
      15
Molecule      13927 -1486.42936996   O=C1NCC11COC1
O     -0.14125680     0.01775260     0.01554357
C     -0.08790219     1.21791559     0.02470697
N     -1.03876301     2.20887311     0.05147233
C     -0.09067706     3.32931503     0.04249862
C      1.04365259     2.27073784     0.01171895
C      2.20302301     2.22067530     1.02303771
O      3.18590016     2.23052173    -0.03025435
C      2.16284414     2.23793999    -1.04460905
H     -2.04690940     2.17372826     0.07034748
H     -0.15412379     3.96591795    -0.84637969
H     -0.11952963     3.95095025     0.94368164
H      2.29163875     3.09261177     1.68351588
H      2.24760545     1.30205292     1.62046094
H      2.18388315     1.32941117    -1.65852922
H      2.22604249     3.12079908    -1.69338818
      16
Molecule      13928 -1614.82470993   O=C1OCC11CCC1
O      0.47854629     0.09693036    -0.42666751
C      0.23887234     1.20923624    -0.07895410
O     -0.95311576     1.70826086     0.38785984
C     -0.37723167     3.04650582     0.55809208
C      0.97609509     2.54171226     0.04317900
C      2.31640736     2.56027483     0.82421850
C      3.05974853     2.61157033    -0.53789931
C      1.73376406     3.06819098    -1.20412460
H     -0.89541297     3.77265402    -0.07306673
H     -0.41334817     3.35141767     1.60684542
H      2.42427365     3.49186964     1.38779537
H      2.51598409     1.71662014     1.48808157
H      3.92024394     3.27798101    -0.61817752
H      3.34936514     1.61279699    -0.87122458
H      1.46556247     2.63219357    -2.16863253
H      1.66033417     4.15775976    -1.27157340
      15
Molecule      13929 -1490.67509903   O=C1OCC11CCN1
O      0.34015548     0.14017386    -0.53025786
C      0.18068498     1.23718351    -0.09778300
O     -0.95815180     1.77690635     0.44542856
C     -0.33418429     3.09792055     0.58856267
C      0.99692110     2.53470328     0.06072355
C      2.32187725     2.47828407     0.86066007
C      3.02635759     2.70866393    -0.49921907
N      1.71651528     3.12088785    -1.06981747
H     -0.81495633     3.82986386    -0.06362035
H     -0.35306801     3.42550208     1.63020773
H      2.42342919     3.31758848     1.55134101
H      2.53535033     1.54471168     1.38078584
H      3.79442430     3.48619862    -0.54478325
H      3.42823791     1.78108202    -0.92218493
H      1.48744200     2.73644471    -1.98081753
      14
Molecule      13930 -1424.87257358   O=C1OCC11CCO1
O      0.13524528     0.13459908    -0.47778562
C      0.06879699     1.24843126    -0.07323598
O     -1.00525194     1.88210919     0.50517780
C     -0.27905948     3.14760278     0.62853104
C      0.99115609     2.48228809     0.07106609
C      2.33834752     2.37034034     0.81023248
C      2.93376325     2.88072532    -0.51759139
O      1.60851152     3.01907786    -1.09106443
H     -0.70487922     3.91245796    -0.02402861
H     -0.25023378     3.48192730     1.66783995
H      2.44432826     3.04581486     1.66041477
H      2.62084070     1.35921248     1.10430897
H      3.45885329     3.84059297    -0.48253615
H      3.53599600     2.15395144    -1.07163511
      14
Molecule      13931 -1422.02556312   O=C1OCC11COC1
O     -0.18095628     0.08564143    -0.24471151
C     -0.07545071     1.24034730     0.01384890
O     -1.03460671     2.09449646     0.49909519
C     -0.09477376     3.22029226     0.51364782
C      1.01336371     2.30973580    -0.02818249
C      2.38944669     2.10216076     0.63448229
O      3.08030675     2.41038632    -0.58966002
C      1.84063869     2.58497900    -1.29927607
H     -0.43469499     4.01730917    -0.15178626
H      0.04239887     3.59730387     1.52983234
H      2.62871694     2.80847759     1.43915522
H      2.58322530     1.07802361     0.97420927
H      1.71138900     1.84503076    -2.09776937
H      1.73413287     3.59549592    -1.71297338
      22
Molecule      13932 -2083.96584918   CC1CCC11CCC1
C     -0.53262484     1.29676535    -0.29542470
C      0.19489500    -0.03699324    -0.23633041
C      1.69907834    -0.10286533    -0.62058124
C      1.90132822    -1.14506920     0.50994984
C      0.56063228    -0.66986674     1.13630274
C      0.68874754     0.18974428     2.42824825
C      0.22492567    -1.04539089     3.24645197
C     -0.32601516    -1.65762069     1.93054118
H      0.00887712     2.07167872     0.25830975
H     -0.63493152     1.64140630    -1.33060744
H     -1.54105614     1.22628873     0.12895434
H     -0.35983031    -0.78326864    -0.82041783
H      1.95466163    -0.39838956    -1.64127423
H      2.20677144     0.84095932    -0.39595603
H      1.82763801    -2.17123670     0.13473318
H      2.80288380    -1.06357931     1.12406676
H      1.66986910     0.61662138     2.65596220
H     -0.05398957     0.99295918     2.46117610
H      1.07073464    -1.61718582     3.63803932
H     -0.48214055    -0.87310521     4.06134483
H     -1.39162208    -1.44047352     1.79616462
H     -0.16594515    -2.72548666     1.75313750
      20
Molecule      13933 -1899.93865725   CC1CCC11CCO1
C     -0.70105526     1.17878347     0.09165409
C      0.12341126    -0.09052083    -0.04303759
C      1.47537841    -0.07118090    -0.81239281
C      2.02715293    -1.09608129     0.21458576
C      0.88610078    -0.68220886     1.17147689
C      1.19946012     0.15242214     2.43545440
C      0.55419816    -1.02204849     3.19372878
O      0.23561672    -1.69588594     1.95933770
H     -0.09428937     2.01640862     0.45338413
H     -1.12454291     1.47504756    -0.87415055
H     -1.53497301     1.03943003     0.78894752
H     -0.50124073    -0.90142390    -0.43727824
H      1.46246258    -0.36412254    -1.86407181
H      1.97174626     0.90090370    -0.72818413
H      1.87819141    -2.12737179    -0.11783678
H      3.05528442    -0.98046030     0.56782452
H      2.25896534     0.32652566     2.63224913
H      0.65960648     1.09762538     2.51283810
H      1.23608967    -1.61252726     3.81827962
H     -0.34457963    -0.78758741     3.77617050
      20
Molecule      13934 -1893.50731270   CC1CCC11COC1
C     -0.09368651     1.56526122    -0.17741544
C      0.05570282     0.05782042    -0.04527149
C      1.10430712    -0.68571210    -0.91938297
C      1.40453158    -1.60653940     0.29232179
C      0.72266095    -0.56821101     1.21582127
C      1.58780336     0.27659037     2.17973349
O      0.81409412    -0.14618368     3.32017407
C     -0.05276604    -0.94360061     2.48868107
H      0.87341941     2.07354669    -0.09910160
H     -0.52446194     1.82738859    -1.15000465
H     -0.75104755     1.97581899     0.59754219
H     -0.92527873    -0.41758371    -0.17558365
H      0.75700819    -1.15331329    -1.84365631
H      1.95469174    -0.03827888    -1.15742900
H      0.83539639    -2.54093875     0.25046561
H      2.44975395    -1.84814862     0.50412584
H      2.63906226    -0.03207485     2.25874155
H      1.54763514     1.36479924     2.04387309
H     -1.09423244    -0.59340026     2.52488278
H     -0.02702805    -2.00708968     2.76363408
      20
Molecule      13935 -1899.46551511   CC1COC11CCC1
C     -0.36197772     1.42254055     0.25907065
C      0.00878240    -0.03846502     0.05296174
C      1.17185757    -0.33646475    -0.91660806
O      1.92965302    -0.98885628     0.12033893
C      0.90899920    -0.75006025     1.10354498
C      1.30715892    -0.07710277     2.43858175
C      0.34072385    -1.04838359     3.16979192
C      0.36274888    -1.95295123     1.90705105
H      0.52326479     2.03645196     0.45560196
H     -0.85244824     1.82459241    -0.63419853
H     -1.05281307     1.54875336     1.09972757
H     -0.88796299    -0.62434344    -0.17050755
H      0.94985765    -1.01186711    -1.75175983
H      1.68972798     0.55047219    -1.30567021
H      2.35458614    -0.30318733     2.65885660
H      1.14874416     0.99838557     2.54823834
H      0.68729229    -1.48815319     4.10672849
H     -0.64229496    -0.60100959     3.33995815
H     -0.57414497    -2.40589316     1.57006508
H      1.12855386    -2.73102669     1.97686533
      18
Molecule      13936 -1707.91636716   CC1COC11COC1
C     -0.27509343     1.48433923    -0.05131990
C      0.05618739     0.00102549    -0.10869449
C      1.38201043    -0.41009669    -0.78409626
O      1.84247004    -1.05401609     0.42410291
C      0.66392378    -0.67709058     1.14429474
C      0.83589842     0.01456320     2.51129738
O     -0.01700266    -0.95703191     3.15093060
C     -0.07205739    -1.76007125     1.95402707
H      0.57552774     2.07065188     0.31264673
H     -0.53599789     1.86011379    -1.04635309
H     -1.12629605     1.67863070     0.60963064
H     -0.80104304    -0.56212119    -0.48978078
H      1.30978243    -1.11383407    -1.62106484
H      2.03375348     0.42445008    -1.07317338
H      1.87113894    -0.03042670     2.87439330
H      0.45224839     1.03560912     2.61965779
H     -1.10234444    -1.99149145     1.65569059
H      0.50458424    -2.69014826     2.04375797
      20
Molecule      13937 -1896.69192325   CC1OCC11CCC1
C     -0.33674085     1.44745293     0.01977807
C      0.15344158     0.01564007    -0.05318654
O      1.40157816    -0.10333890    -0.78051925
C      2.01108682    -0.83845485     0.29747832
C      0.77526805    -0.64181571     1.19937716
C      0.94804548     0.07469881     2.56473109
C      0.75398033    -1.29575660     3.26977236
C      0.15535743    -1.84603181     1.94665832
H      0.40095947     2.09153024     0.50753651
H     -0.51434678     1.83300973    -0.98914444
H     -1.27871739     1.50793985     0.57618023
H     -0.61719975    -0.62280768    -0.51361062
H      2.21795981    -1.88169915     0.01867833
H      2.94420196    -0.37030917     0.63747732
H      1.88765965     0.60805450     2.73336555
H      0.12026083     0.75995891     2.77147633
H      1.70871906    -1.76943575     3.51425780
H      0.11989379    -1.31900284     4.15864950
H     -0.93889780    -1.79942722     1.94093815
H      0.45979355    -2.84501988     1.62162065
      18
Molecule      13938 -1711.30366328   CC1OCC11CCO1
C     -0.45202227     1.38842813     0.11030307
C      0.15163084     0.00499124     0.00540487
O      1.35053363    -0.02059729    -0.80951769
C      2.06058810    -0.79511528     0.17662678
C      0.92289570    -0.61524219     1.19545174
C      1.11498827     0.07494889     2.55987528
C      0.52826980    -1.22600153     3.13898846
O      0.37048462    -1.78437089     1.81542776
H      0.26991227     2.10429128     0.51494712
H     -0.75858215     1.73915615    -0.87996602
H     -1.33836296     1.37525599     0.75394328
H     -0.58901170    -0.71689343    -0.36971529
H      2.19408899    -1.84279092    -0.12436066
H      3.03433260    -0.35638955     0.42651691
H      2.15193778     0.28730370     2.82650237
H      0.51419759     0.97193805     2.71779599
H      1.20858929    -1.82496754     3.75524096
H     -0.43268549    -1.13167620     3.65747576
      18
Molecule      13939 -1705.90896437   CC1OCC11COC1
C     -0.28246780     1.48100856    -0.04955051
C      0.15761516     0.03194832    -0.08676832
O      1.41946163    -0.14249512    -0.77726710
C      1.99292448    -0.83537591     0.34715805
C      0.72735709    -0.62821918     1.19171887
C      0.75077416     0.04934395     2.57441072
O      0.06723750    -1.06355914     3.18470174
C      0.01164257    -1.77077084     1.93012178
H      0.47053631     2.11123447     0.43332494
H     -0.42908897     1.84822939    -1.06995812
H     -1.23003490     1.58730586     0.48973158
H     -0.62293124    -0.58671645    -0.55573508
H      2.22671041    -1.88364652     0.11469749
H      2.90222504    -0.34310465     0.71629647
H      1.75199217     0.20272295     2.99929542
H      0.18034226     0.98206653     2.66551828
H     -1.02112248    -1.96446201     1.60958704
H      0.55720493    -2.72347725     1.96666842
      19
Molecule      13940 -1767.14698594   CN1CCC11COC1
C     -0.14495532     1.48353979    -0.18025921
N     -0.08407894     0.06876340     0.10339931
C     -1.29272332    -0.65234039     0.53276393
C     -0.39090441    -1.55055930     1.41306045
C      0.69966395    -0.47176249     1.21828474
C      2.19779967    -0.78133218     1.05961614
O      2.52354321    -0.07008501     2.27158028
C      1.16533596     0.37946719     2.43569189
H      0.86100853     1.87071916    -0.37378714
H     -0.74237569     1.64815426    -1.08361090
H     -0.59325867     2.08337844     0.63308877
H     -1.98393693    -0.03554679     1.13091936
H     -1.85938745    -1.12384011    -0.27764750
H     -0.71767613    -1.73341435     2.43765040
H     -0.13413799    -2.49978407     0.93792117
H      2.48527791    -1.83948895     1.10716207
H      2.65372945    -0.32414409     0.17066165
H      1.07496067     1.46681846     2.31149213
H      0.75102985     0.09726429     3.41206792
      20
Molecule      13941 -1898.91518930   OC1CCC11CCC1
O      0.76966790     0.85254642    -0.44552058
C      0.22959478    -0.24425581     0.24700692
C     -0.20203483    -0.11000813     1.73039062
C     -1.36545952    -1.08962091     1.41617338
C     -1.19574479    -0.75459477    -0.09078107
C     -2.23341496     0.23136510    -0.70290910
C     -2.84201749    -0.95780569    -1.49468792
C     -1.54854655    -1.76635661    -1.20490042
H      0.18181785     1.60380105    -0.31265174
H      0.95765570    -1.05436326     0.12597626
H      0.51815341    -0.38004065     2.50590573
H     -0.57509942     0.89966375     1.93627204
H     -1.09435138    -2.12761458     1.63295559
H     -2.33771570    -0.88146072     1.86970639
H     -2.88784241     0.77349724    -0.01394159
H     -1.75020972     0.95181758    -1.37199684
H     -3.71246525    -1.38248308    -0.98749918
H     -3.10404354    -0.78002292    -2.54017533
H     -0.83472186    -1.71206149    -2.03363560
H     -1.65910694    -2.81344173    -0.90843150
      18
Molecule      13942 -1714.05654732   OC1CCC11CCO1
O      0.36214015     1.09271386    -0.54983144
C      0.13006684    -0.11399459     0.13410476
C     -0.12927915    -0.10851908     1.66778644
C     -1.23961746    -1.16743791     1.42104821
C     -1.27621809    -0.71388814    -0.05588545
C     -2.41178762     0.18814301    -0.58465690
C     -2.55697640    -0.88989038    -1.67553730
O     -1.49144916    -1.67558287    -1.09699937
H      1.28527060     1.33869909    -0.43865963
H      0.87281348    -0.88087558    -0.12975977
H      0.69811496    -0.37599813     2.32773218
H     -0.54456752     0.85382808     1.97874897
H     -0.85996816    -2.19012820     1.49717990
H     -2.16606038    -1.08696650     1.99370976
H     -3.26582737     0.29454891     0.08683350
H     -2.08533719     1.16838060    -0.93105024
H     -3.50621318    -1.43854515    -1.68758827
H     -2.31718223    -0.56842751    -2.69568739
      18
Molecule      13943 -1707.66473587   OC1CCC11COC1
O      0.34835506     0.99436958    -0.61186047
C      0.11992289    -0.16872024     0.14496679
C     -0.08648544    -0.06402441     1.68102364
C     -1.25010376    -1.08252554     1.53085561
C     -1.30563314    -0.74449065     0.02123790
C     -2.43541450     0.15923569    -0.52046885
O     -2.79833890    -0.82065567    -1.51670937
C     -1.75187368    -1.71130195    -1.08448728
H      1.26469744     1.26338447    -0.49470098
H      0.85864841    -0.95018211    -0.09338464
H      0.74980030    -0.32251438     2.33469108
H     -0.45482483     0.93230624     1.94133732
H     -0.92559000    -2.11291727     1.70644649
H     -2.15868765    -0.90089007     2.10971144
H     -3.25720512     0.35366195     0.18171504
H     -2.10401927     1.10071512    -0.97058327
H     -1.00955384    -1.89095588    -1.87460705
H     -2.14575603    -2.67694929    -0.73859720
      17
Molecule      13944 -1583.72032057   OC1CNC11COC1
O      0.17188878     1.38484584    -0.13655598
C      0.10069013    -0.01083092     0.02067368
C      0.18546287    -0.53541238     1.47865839
N     -1.29114725    -0.67117615     1.46916279
C     -1.33413254    -0.61709965     0.00461350
C     -2.48677713     0.03905957    -0.76933158
O     -2.55908961    -1.08007542    -1.68172310
C     -1.63537222    -1.84511059    -0.88760151
H     -0.39889749     1.78720841     0.52843103
H      0.80444340    -0.43445166    -0.69795592
H      0.74090529    -1.47929522     1.56146393
H      0.57520363     0.17100451     2.22003545
H     -1.68255686    -1.49899752     1.90573893
H     -3.40610838     0.15622071    -0.17953223
H     -2.24933535     0.97968106    -1.27899521
H     -0.80868188    -2.25245544    -1.48380472
H     -2.13236234    -2.67038584    -0.35438138
      18
Molecule      13945 -1712.44259296   OC1COC11CCC1
O      0.06661670     1.24325649    -0.41098164
C      0.07754885    -0.07871744     0.06722388
C     -0.01019414    -0.31510484     1.59098260
O     -1.18537869    -1.13224589     1.41899950
C     -1.29772236    -0.78239593     0.02721345
C     -2.53063951     0.00932925    -0.46579466
C     -2.50701573    -0.85631907    -1.75615578
C     -1.60879543    -1.88067754    -1.00648253
H      0.96973059     1.57385587    -0.42462183
H      0.86389609    -0.67466335    -0.41448715
H      0.80864938    -0.86442402     2.06962490
H     -0.21947520     0.60498171     2.15212316
H     -3.39100777    -0.22137748     0.16865988
H     -2.42316752     1.09018464    -0.56368140
H     -3.46458543    -1.21789056    -2.13507957
H     -1.97329524    -0.35910256    -2.56979887
H     -0.76519731    -2.33103225    -1.53766991
H     -2.19853560    -2.67502606    -0.53960761
      16
Molecule      13946 -1520.35629691   OC1COC11COC1
O      0.10945313     1.29232854    -0.30446687
C      0.11026138    -0.05398291     0.09330384
C     -0.01830400    -0.37445275     1.60008829
O     -1.22050054    -1.13796166     1.35491877
C     -1.26953646    -0.72960063    -0.01808552
C     -2.50047301     0.03841458    -0.53285667
O     -2.68519146    -0.91503977    -1.60345461
C     -1.64615199    -1.76758309    -1.08437635
H      1.01466649     1.61734841    -0.30753955
H      0.90185214    -0.62672179    -0.40678022
H      0.76757319    -0.98310718     2.06063842
H     -0.21038998     0.51611939     2.21095664
H     -3.33244163     0.03286743     0.18271466
H     -2.32170919     1.05218425    -0.90281098
H     -0.88336591    -2.00361027    -1.83720302
H     -2.03814275    -2.69803368    -0.65277469
      18
Molecule      13947 -1797.22476981   C#CCC12CC1CC2
C     -0.07385206    -1.19384324     0.26845648
C     -0.06672718    -0.00564221     0.08719239
C     -0.02356161     1.43753078    -0.14312097
C      1.38381369     1.98970821    -0.12717491
C      2.08243794     2.40643763     1.13543896
C      1.87472348     3.43054024     0.04938466
C      2.91726909     3.23194269    -1.05702754
C      2.42253537     1.75783281    -1.23470456
H     -0.08939450    -2.24256307     0.43258266
H     -0.49970822     1.66136334    -1.10787502
H     -0.62589676     1.94811126     0.61965533
H      1.44124763     2.51472308     2.00510353
H      3.08177887     2.04111141     1.36430583
H      1.29988579     4.33303480     0.22361870
H      2.72817614     3.84043996    -1.94407782
H      3.96144878     3.36974522    -0.75721853
H      3.14806581     0.95955311    -1.05063141
H      1.96688599     1.59216494    -2.21444220
      16
Molecule      13948 -1606.12805619   C#CCC12CC1CO2
C     -0.65542000    -0.25405846     1.20914913
C     -0.11659808     0.24917195     0.26024705
C      0.54299666     0.87433157    -0.87876123
C      1.66698725     1.79782493    -0.48416590
C      2.63539673     1.64656799     0.64343873
C      1.82490298     2.92608782     0.50904747
C      2.35395651     3.71886979    -0.67871082
O      2.25617405     2.55610469    -1.54968360
H     -1.13908570    -0.70604234     2.03937712
H      0.94591552     0.10120547    -1.54807117
H     -0.18615669     1.44177658    -1.47090589
H      2.31130576     0.99793733     1.45030398
H      3.70238337     1.64320696     0.43582116
H      1.15840859     3.28739145     1.27992184
H      1.67800934     4.51026762    -1.02133598
H      3.37821477     4.10591536    -0.61933421
      16
Molecule      13949 -1603.16495648   C#CCC12CC1OC2
C     -0.05704466    -1.21155381     0.22764175
C     -0.06163158    -0.01962695     0.07449457
C     -0.03265302     1.42894606    -0.12316648
C      1.36749557     1.99168051    -0.09280167
C      2.09239160     2.42217679     1.16666003
C      1.90003699     3.39966618     0.04618949
O      2.89257240     3.21190970    -0.96419201
C      2.39405611     1.86888537    -1.21730316
H     -0.06269117    -2.26414146     0.36681725
H     -0.51024495     1.67285626    -1.08198730
H     -0.63890526     1.91665440     0.65079875
H      1.44670409     2.56472150     2.02857054
H      3.09073099     2.05712012     1.39268177
H      1.42417644     4.37113681     0.12118991
H      3.17342663     1.10509662    -1.11818388
H      1.94135566     1.81097744    -2.21453784
      17
Molecule      13950 -1675.04240110   C#CCC12CCC1N2
C     -0.05748463    -1.18723108    -0.33243346
C     -0.06314409    -0.00411713    -0.12128736
C     -0.03431177     1.43184793     0.14763858
C      1.37175678     1.98233846     0.17192440
C      2.45442464     1.64739445     1.21318394
C      2.99616599     3.11025250     1.07425885
C      1.89810069     3.38576942     0.03730143
N      1.97093288     2.43917109    -1.07391659
H     -0.06579081    -2.23090802    -0.52703915
H     -0.60469374     1.96742491    -0.61957329
H     -0.52405960     1.63115751     1.11009367
H      2.04933715     1.45076219     2.20902611
H      3.12814904     0.82785496     0.94409661
H      2.87976064     3.68505166     1.99605998
H      4.02341045     3.23221469     0.71438714
H      1.37809216     4.32302227    -0.12866962
H      2.91085411     2.07612973    -1.22540613
      16
Molecule      13951 -1610.74213332   C#CCC12CCC1O2
C     -0.04030634    -1.19440481    -0.29108386
C     -0.05191892    -0.00549488    -0.11963402
C     -0.04281906     1.43805763     0.10507436
C      1.34942358     2.00042091     0.21318149
C      2.41693091     1.72129951     1.28648447
C      2.98552789     3.16166621     1.02496510
C      1.89030231     3.34924003    -0.03348142
O      2.05439464     2.29620074    -0.99706657
H     -0.03581782    -2.24382705    -0.45255885
H     -0.56048788     1.95072671    -0.71411151
H     -0.59548055     1.66730945     1.02577728
H      2.00283026     1.61064376     2.29161606
H      3.07506577     0.87860738     1.06689798
H      2.87142055     3.82149319     1.88825288
H      4.00748872     3.22812785     0.64519699
H      1.41025471     4.25875693    -0.37772255
      17
Molecule      13952 -1715.74643032   N#CCC12CC1CC2
N     -0.10358173    -1.12687459     0.34491624
C     -0.08263697     0.00892764     0.13331696
C     -0.02962431     1.44863413    -0.14095894
C      1.38256220     1.98527236    -0.12728372
C      2.07751942     2.40955609     1.13564669
C      1.87626590     3.42502510     0.04131598
C      2.91978410     3.21510033    -1.06269312
C      2.42003367     1.74170352    -1.23357675
H     -0.50387402     1.62804013    -1.11411497
H     -0.64127468     1.96536480     0.60779579
H      1.43494692     2.52754542     2.00294785
H      3.07317312     2.03836290     1.36853030
H      1.30112360     4.32874230     0.20673234
H      2.73512965     3.81929686    -1.95321279
H      3.96296739     3.34965588    -0.76009658
H      3.14131084     0.94133780    -1.04407817
H      1.96468496     1.57354589    -2.21288935
      15
Molecule      13953 -1523.72665027   N#CCC12CC1CO2
N     -0.75777199     0.02629218     1.36651296
C     -0.20614916     0.39093613     0.41926801
C      0.50446728     0.87096199    -0.76212577
C      1.64898867     1.78968700    -0.41655131
C      2.56713909     1.72392162     0.76021090
C      1.81833717     3.01203285     0.45468901
C      2.42213660     3.64858114    -0.79100883
O      2.30056783     2.39951794    -1.53439258
H      0.88722506     0.00902029    -1.32376675
H     -0.20035891     1.39132518    -1.42069331
H      2.19036924     1.18620120     1.62435329
H      3.63891317     1.65300774     0.59501363
H      1.14325880     3.48157594     1.15658436
H      1.79438368     4.42280509    -1.24457521
H      3.46021753     3.99484732    -0.73414523
      15
Molecule      13954 -1520.99133650   N#CCC12CC1OC2
N     -0.09567967    -1.14985820     0.30074749
C     -0.08063687    -0.01046142     0.11002977
C     -0.03566613     1.43437981    -0.13987111
C      1.36911069     1.98098017    -0.10252075
C      2.08554307     2.41002990     1.16277767
C      1.90126804     3.38890246     0.04340215
O      2.89523698     3.20334978    -0.96330047
C      2.39956539     1.86174229    -1.22503729
H     -0.50235011     1.62964932    -1.11335543
H     -0.65712062     1.93389192     0.61201696
H      1.43611639     2.55378862     2.02157227
H      3.08009434     2.03847059     1.39275299
H      1.42158314     4.35837359     0.11782842
H      3.17772528     1.09738015    -1.12519246
H      1.95061434     1.80865550    -2.22407071
      16
Molecule      13955 -1593.36325858   N#CCC12CCC1N2
N     -0.07938666    -1.09556364    -0.49245858
C     -0.07536176     0.02987061    -0.23097470
C     -0.04070710     1.45328745     0.11532322
C      1.37047984     1.98857141     0.15862134
C      2.45233259     1.61875179     1.18830881
C      2.99782906     3.08383600     1.08923793
C      1.89643012     3.39441188     0.06491746
N      1.96084432     2.48362160    -1.07513879
H     -0.61649944     2.01323022    -0.62807167
H     -0.53286821     1.58409832     1.08628047
H      2.04811314     1.39670124     2.17901004
H      3.12192165     0.80459036     0.89492207
H      2.88726798     3.63186854     2.02748862
H      4.02290954     3.21215661     0.72722686
H      1.37325270     4.33507952    -0.06686625
H      2.89741848     2.12181745    -1.24774142
      15
Molecule      13956 -1528.30244932   N#CCC12CCC1O2
N     -0.06159974    -1.10810731    -0.45428186
C     -0.06036276     0.02567792    -0.23383573
C     -0.04871100     1.46020973     0.06541793
C      1.34694280     2.00854939     0.19513425
C      2.41545730     1.69028852     1.25556356
C      2.98347421     3.13900772     1.04095307
C      1.88306171     3.36616984    -0.00438610
O      2.04115155     2.34895401    -1.00701915
H     -0.57323998     1.99608770    -0.73224822
H     -0.60527162     1.62205164     0.99605126
H      2.00354028     1.54698654     2.25726966
H      3.07162878     0.85466084     1.00577334
H      2.87571009     3.76803224     1.92730334
H      4.00224673     3.21663969     0.65611612
H      1.39792905     4.28599955    -0.31136192
      16
Molecule      13957 -1589.62769471   N#CCC12CN1CC2
N     -0.21840650    -1.12087264     0.30706643
C     -0.12098678     0.01075557     0.09546220
C      0.02894941     1.44155057    -0.17728885
C      1.46893820     1.89206502    -0.07675984
C      2.06862692     2.39703043     1.17322586
N      1.82560948     3.35666845     0.07474887
C      2.95514416     3.13035857    -0.90126252
C      2.54056058     1.65459528    -1.14085010
H     -0.36786047     1.65064539    -1.17808854
H     -0.58381735     2.00793737     0.53223882
H      1.41200197     2.55160917     2.02393637
H      3.09302349     2.13685263     1.43212167
H      2.83094267     3.77514767    -1.77262635
H      3.94323112     3.30536415    -0.46458999
H      3.26880289     0.86667049    -0.93334674
H      2.12375199     1.49284041    -2.13727513
      17
Molecule      13958 -1648.17370066   N=COC12CC1CC2
N     -0.08184813     1.29539268    -0.05268475
C     -0.12258603     0.04746748    -0.22834577
O     -1.07715935    -0.68689135     0.39134644
C     -1.00659243    -2.06908769     0.23301530
C     -1.17009261    -2.74154058    -1.09903799
C     -2.15858921    -3.03198197     0.01100609
C     -1.53728472    -4.01592399     1.01147906
C     -0.37347115    -2.99821242     1.27060932
H      0.68048356     1.69547713    -0.59600966
H      0.54305677    -0.55487795    -0.85892343
H     -1.55598534    -2.09732956    -1.88265630
H     -0.47068785    -3.50313229    -1.43853749
H     -3.21328017    -2.82035230    -0.10916305
H     -2.15071291    -4.18182737     1.89874968
H     -1.24674292    -4.98553478     0.59597823
H      0.65013113    -3.33250752     1.07311307
H     -0.42293605    -2.57177039     2.27448850
      15
Molecule      13959 -1452.54574116   N=COC12CC1OC2
N     -0.08634227     1.29864799    -0.02171574
C     -0.12009916     0.05603525    -0.22175841
O     -1.07123324    -0.69386867     0.39474067
C     -1.00766556    -2.06369636     0.19672635
C     -1.15787055    -2.74600783    -1.14587913
C     -2.11182623    -3.05839236    -0.02204989
O     -1.53517023    -3.99927293     0.88528360
C     -0.48951578    -3.05087277     1.23904541
H      0.67048540     1.71732160    -0.55855912
H      0.54215947    -0.53471337    -0.86595470
H     -1.57521007    -2.10558140    -1.91739062
H     -0.44739299    -3.49464943    -1.48603367
H     -3.19014596    -2.97384225    -0.07028346
H      0.51675079    -3.46476485     1.10971228
H     -0.62535064    -2.68747269     2.26315301
      18
Molecule      13960 -1772.69479716   O=CCC12CC1CC2
O     -0.64589320     0.59569383     0.54940909
C      0.18615522     0.90229910    -0.26454636
C      1.27470712     1.93685023    -0.04789052
C      1.25912834     2.99375632    -1.12332966
C      1.90054646     2.80317926    -2.47481005
C      2.36656611     3.93895300    -1.60562315
C      1.37079804     5.10102854    -1.68607550
C      0.23501597     4.13951033    -1.20427422
H      0.20366710     0.43163762    -1.27498671
H      1.14884006     2.36600359     0.95156796
H      2.23836150     1.40759623    -0.07379413
H      2.58761500     1.96559577    -2.55039133
H      1.34256764     3.00182246    -3.38776811
H      3.39401552     4.00745825    -1.26720840
H      1.57297407     5.89451662    -0.96367917
H      1.24781909     5.55416942    -2.67517849
H     -0.60975277     3.98466690    -1.88342064
H     -0.15722652     4.42301116    -0.22450035
      16
Molecule      13961 -1580.69886247   O=CCC12CC1CO2
O      0.14491050    -0.11727629    -0.01059590
C      0.06871028     1.07153931    -0.18212704
C      1.22751367     2.03803382     0.00528822
C      1.34440874     2.99624102    -1.14374744
C      1.99679634     2.74599986    -2.46956511
C      2.41501954     3.94524451    -1.63711842
C      1.29634217     4.97873652    -1.67375028
O      0.30946558     3.98261818    -1.28443403
H     -0.88477351     1.55247102    -0.49144979
H      1.04105094     2.60787157     0.92666066
H      2.14701884     1.46094097     0.13361157
H      2.72221951     1.93859262    -2.49124971
H      1.42642617     2.88020397    -3.38486312
H      3.42854650     4.10848060    -1.29689887
H      1.38103404     5.75287478    -0.90324385
H      1.06175505     5.44073624    -2.63989148
      16
Molecule      13962 -1578.43606333   O=CCC12CC1OC2
O     -0.66195987     0.59310844     0.57342017
C      0.15302075     0.90439829    -0.25500009
C      1.26104229     1.92118992    -0.04035605
C      1.26458785     2.97576981    -1.11422924
C      1.90353610     2.81035486    -2.48580931
C      2.32001135     3.94471910    -1.60348894
O      1.39821906     5.02947251    -1.70298145
C      0.33795852     4.19246954    -1.16707430
H      0.14143061     0.45434214    -1.27440672
H      1.14732879     2.35280191     0.95925500
H      2.21434799     1.37437892    -0.06693697
H      2.61105924     1.98924236    -2.55753609
H      1.34434656     3.01897453    -3.39391900
H      3.33116852     4.16026276    -1.27706875
H     -0.53574407     4.14671248    -1.82777530
H      0.03467195     4.54744346    -0.17511548
      17
Molecule      13963 -1650.50678086   O=CCC12CCC1N2
O     -0.37493338     0.15489978     0.21166653
C     -0.00934877     1.30126003     0.17242882
C      1.39937465     1.75109361    -0.16724391
C      1.40152700     2.75314479    -1.29193271
C      1.22089615     2.44274903    -2.79047516
C      2.18759484     3.62898080    -3.12079129
C      2.32381300     3.89823831    -1.61601016
N      1.02128611     4.13457400    -1.00004841
H     -0.70937523     2.13984368     0.38792038
H      1.81385568     2.23583405     0.72633644
H      2.00280764     0.87077831    -0.40699175
H      1.63950574     1.47653929    -3.08220057
H      0.19501254     2.50458279    -3.16874135
H      3.11515004     3.28890204    -3.58677078
H      1.78262288     4.45684393    -3.71229942
H      3.20360895     4.25884929    -1.09449204
H      0.33866379     4.51008407    -1.65669161
      16
Molecule      13964 -1586.38033321   O=CCC12CCC1O2
O     -0.32272264     0.12392673     0.24740408
C     -0.01261499     1.27878100     0.11486813
C      1.40514298     1.76219095    -0.14868209
C      1.46525720     2.72041057    -1.30124116
C      1.35084313     2.42771062    -2.81025671
C      2.21952844     3.70785308    -3.07543555
C      2.27364114     3.92725000    -1.55820380
O      0.91824157     4.03565876    -1.10073724
H     -0.76487864     2.09494066     0.18620585
H      1.74558951     2.28627182     0.75454251
H      2.04696559     0.89208775    -0.31394477
H      1.85877374     1.50793988    -3.10975107
H      0.33261338     2.42769115    -3.20559265
H      3.19188783     3.47097697    -3.51304735
H      1.74981783     4.51603546    -3.64014738
H      3.03482281     4.41255066    -0.95713360
      17
Molecule      13965 -1646.53527343   O=CCC12CN1CC2
O     -0.59767870     0.53797593     0.56338490
C      0.23793950     0.84596004    -0.24559654
C      1.23858607     1.97346104    -0.07275085
C      1.17298777     2.95335297    -1.21577797
C      1.88005984     2.75976366    -2.50170680
N      2.34492954     3.84043402    -1.61090386
C      1.36218249     4.96552727    -1.81679685
C      0.16898712     4.10375380    -1.33036215
H      0.32876468     0.30244405    -1.21453219
H      1.05825859     2.46008198     0.89049969
H      2.24371014     1.53020030    -0.05299172
H      2.58714293     1.93863835    -2.57385330
H      1.39309210     3.02037701    -3.43994602
H      1.60598755     5.79959775    -1.15672205
H      1.32882005     5.32632379    -2.84996204
H     -0.67552877     3.95389515    -2.00906854
H     -0.21545031     4.42754983    -0.36095742
      17
Molecule      13966 -1667.75952620   O=CNC12CC1CC2
O      0.08924523     0.53950413     1.51559955
C      0.05073713     1.37783878     0.64490657
N      1.08576676     1.73420481    -0.17644924
C      2.36670965     1.12347230    -0.18691442
C      3.13693473     0.90752803     1.07757270
C      3.75654877     1.75641491     0.00127547
C      4.32447805     0.85691081    -1.10333745
C      2.90556498     0.22847141    -1.31253800
H     -0.85544758     1.97866610     0.42208090
H      0.87721184     2.40713085    -0.89950955
H      2.75137529     1.44497150     1.93569520
H      3.53555416    -0.07744580     1.30932112
H      4.01519048     2.79428447     0.17410860
H      4.67079388     1.40627976    -1.98130528
H      5.11536252     0.16985731    -0.78719651
H      2.80012018    -0.85055521    -1.16113605
H      2.48622269     0.48686529    -2.28869026
      15
Molecule      13967 -1473.06028073   O=CNC12CC1OC2
O      0.08582540     0.42871740     1.44696356
C      0.04342750     1.31274159     0.62452266
N      1.09183779     1.73204107    -0.15288666
C      2.38006125     1.15165008    -0.13368616
C      3.16962005     0.94314003     1.13619222
C      3.76390034     1.75772112     0.03150394
O      4.32378097     0.91655242    -0.97778056
C      3.02048534     0.33896127    -1.26076554
H     -0.86934895     1.90660615     0.41418371
H      0.89827921     2.44850791    -0.83720658
H      2.78989197     1.50574628     1.98195095
H      3.57720603    -0.03500494     1.37335670
H      4.12196585     2.77786533     0.10820838
H      3.01157982    -0.75304507    -1.17044620
H      2.67742174     0.63498403    -2.25977708
      16
Molecule      13968 -1598.20512164   O=COC12CC1CC2
O      0.04012888    -0.00910884    -0.23429221
C      0.10676329     1.17892561    -0.31760135
O      1.02537174     1.90314735     0.36604484
C      0.97544433     3.29557207     0.23192121
C      1.13122357     3.99347550    -1.08687414
C      2.13674733     4.24946118     0.01542016
C      1.54040132     5.21582695     1.04806521
C      0.36896548     4.20487785     1.29983721
H     -0.54636393     1.80921956    -0.94788077
H      1.50212922     3.36542565    -1.89067759
H      0.43317597     4.76693157    -1.40070629
H      3.18696865     4.02736617    -0.12319948
H      2.16808926     5.35383788     1.92992398
H      1.25449042     6.19765321     0.65948051
H     -0.65368522     4.55359145     1.12468745
H      0.42815993     3.75426702     2.29251130
      14
Molecule      13969 -1402.21948175   O=COC12CC1OC2
O      0.03352164    -0.01552288    -0.18489053
C      0.09703301     1.16888500    -0.29293537
O      1.02980161     1.90585719     0.36769091
C      0.98312524     3.28674275     0.19727824
C      1.12432466     3.99875381    -1.12982475
C      2.09576648     4.27484673    -0.01243172
O      1.54235532     5.19633832     0.92769722
C      0.49151729     4.25059861     1.27175102
H     -0.56341666     1.79021249    -0.92374701
H      1.52727432     3.37631827    -1.92346407
H      0.41376053     4.75911587    -1.44221120
H      3.17216689     4.17853849    -0.07763522
H     -0.51208346     4.67698830     1.16632573
H      0.63736139     3.85976190     2.28424059
      18
Molecule      13970 -1806.59787875   CC#CC12CC1CC2
C     -0.01797050     1.48938802    -0.01378582
C     -0.01866707     0.03400095    -0.00867973
C     -0.02158673    -1.17246169    -0.00905880
C     -0.00248432    -2.59550638     0.01908707
C     -0.37823878    -3.44931272    -1.17395056
C     -1.17203749    -3.61210609     0.08457549
C     -0.39823042    -4.46505943     1.09305408
C      0.79311711    -3.45613525     1.02238686
H      0.78941305     1.88579214     0.61242818
H      0.12429256     1.88858282    -1.02460372
H     -0.96083211     1.89400247     0.37217184
H     -0.87235987    -2.91217049    -1.97599628
H      0.29717107    -4.23623559    -1.50523914
H     -2.23307227    -3.39691949     0.11929376
H     -0.85977899    -4.48564691     2.08230680
H     -0.19294482    -5.49508644     0.78293581
H      1.75129219    -3.83833989     0.65613215
H      0.95846124    -2.94185277     1.97044478
      16
Molecule      13971 -1612.73384838   CC#CC12CC1CO2
C      0.02156044     1.44533252     0.03796044
C     -0.01296018    -0.00804571     0.00338466
C     -0.03999096    -1.21307517    -0.01991686
C     -0.05108435    -2.63220542    -0.04826026
C     -0.39904563    -3.49635684    -1.23119651
C     -1.16310796    -3.67748189     0.05769730
C     -0.25882584    -4.33792836     1.08673207
O      0.79847952    -3.37008344     0.85140320
H      0.80389006     1.79713210     0.71953242
H      0.22955854     1.86716417    -0.95161374
H     -0.93070762     1.86067609     0.38655614
H     -0.94903962    -2.99819074    -2.02235718
H      0.32197667    -4.24151510    -1.55716675
H     -2.23182170    -3.53664206     0.13942769
H     -0.63047864    -4.25707890     2.11436111
H      0.06814298    -5.36574521     0.88922823
      16
Molecule      13972 -1612.78216660   CC#CC12CC1OC2
C     -0.00877459     1.49917775    -0.00981983
C     -0.00890931     0.04407082    -0.01231326
C     -0.01296869    -1.16204753    -0.01551803
C      0.00805234    -2.58168198    -0.00288036
C     -0.38055338    -3.46274160    -1.18957637
C     -1.09832388    -3.63608376     0.10364674
O     -0.34738402    -4.44668768     1.00102371
C      0.72305397    -3.46609459     1.02630578
H      0.80433536     1.89090648     0.61160870
H      0.12575585     1.90182298    -1.02007160
H     -0.94843888     1.90097846     0.38613416
H     -0.92286987    -2.93204508    -1.96486819
H      0.29484656    -4.24132742    -1.53472788
H     -2.16703087    -3.54867583     0.26119034
H      1.69131568    -3.89247521     0.73963040
H      0.79223694    -2.99742290     2.01302698
      17
Molecule      13973 -1682.08807742   CC#CC12CCC1N2
C     -0.00459308     1.48827552     0.05059961
C     -0.02466094     0.03409131     0.00978966
C     -0.04808161    -1.17076868    -0.00971761
C     -0.04406036    -2.59457245    -0.08130315
C      0.75785027    -3.44048515    -1.09606266
C     -0.41020085    -4.47950383    -1.12325751
C     -1.16702512    -3.61777506    -0.10597721
N     -0.38560324    -3.39794979     1.09914339
H      0.89876897     1.88629167    -0.42508959
H     -0.86871384     1.91633116    -0.47009955
H     -0.02390952     1.85550741     1.08272944
H      0.88800552    -2.93689179    -2.05563335
H      1.73547622    -3.78394304    -0.74222264
H     -0.89733480    -4.52658333    -2.09980557
H     -0.18363919    -5.49982714    -0.79585516
H     -2.23837329    -3.46220684    -0.05041829
H      0.29468168    -4.13817253     1.26946594
      16
Molecule      13974 -1618.18816068   CC#CC12CCC1O2
C      0.00574282     1.48987305     0.09483490
C     -0.03588167     0.03864259     0.01122426
C     -0.07795121    -1.16448743    -0.04566838
C     -0.08091287    -2.58149620    -0.15681534
C      0.75886188    -3.46927077    -1.10023271
C     -0.40583321    -4.51896640    -1.08532535
C     -1.17119068    -3.59057632    -0.13498878
O     -0.35091910    -3.38514635     1.01292316
H      0.93720344     1.88408718    -0.32608473
H     -0.82687627     1.94670203    -0.45166632
H     -0.05576563     1.82483927     1.13609113
H      0.90860273    -3.01986170    -2.08366583
H      1.71907513    -3.78388998    -0.68657889
H     -0.88339300    -4.62682939    -2.06180251
H     -0.17850396    -5.50618393    -0.67691126
H     -2.24046642    -3.46019731    -0.01061445
      17
Molecule      13975 -1679.15572567   CC#CC12CN1CC2
C     -0.05819198     1.46482784     0.03708080
C     -0.01456998     0.01126668     0.00095183
C      0.01095258    -1.19385922    -0.03191026
C      0.08551332    -2.61616895    -0.05169152
C     -0.41365572    -3.45334812    -1.17121171
N     -1.13578185    -3.55687288     0.10219436
C     -0.27719182    -4.43931468     0.96953115
C      0.92866586    -3.47059877     0.90390530
H      0.68178568     1.86553099     0.73874223
H      0.14824302     1.89854041    -0.94778433
H     -1.04344393     1.82177236     0.35752424
H     -0.98451917    -2.94774871    -1.94327745
H      0.18063614    -4.29860643    -1.51793262
H     -0.71892029    -4.52576410     1.96351856
H     -0.13440805    -5.44266323     0.55390125
H      1.87612978    -3.84295469     0.50380910
H      1.11688898    -2.96893916     1.85380615
      22
Molecule      13976 -2080.89544535   CCCC12CC1CC2
C     -0.01624230     1.59853010    -0.09591556
C     -0.03098593     0.06873537    -0.14463928
C     -1.41122203    -0.53135876     0.16697526
C     -1.42460676    -2.03504884     0.13565979
C     -1.58296654    -2.82763915    -1.13537743
C     -2.58667107    -3.02253252    -0.02983891
C     -1.99890752    -3.93786201     1.04886884
C     -0.80462649    -2.94140860     1.21506260
H      0.97851746     1.99697370    -0.31913907
H     -0.71632602     2.02478023    -0.82343242
H     -0.30738352     1.96668814     0.89438774
H      0.29163753    -0.27526106    -1.13530089
H      0.70353546    -0.32814214     0.56810762
H     -1.74063285    -0.17995988     1.15558270
H     -2.14519988    -0.14570354    -0.55379986
H     -1.93961451    -2.26066357    -1.99038621
H     -0.88623336    -3.62429632    -1.39133660
H     -3.64060724    -2.81590752    -0.17905778
H     -2.61437720    -3.99760595     1.94934884
H     -1.75214711    -4.95655119     0.73013919
H      0.19841406    -3.32828736     1.00536192
H     -0.79442312    -2.47329358     2.20332963
      20
Molecule      13977 -1890.19155266   CCCC12CC1CO2
C      0.02402399     1.52867427     0.00690320
C     -0.04087066     0.00497599    -0.11772463
C     -1.45442798    -0.55321484     0.11319830
C     -1.49818035    -2.04625629     0.03432826
C     -1.62384436    -2.88934847    -1.19959917
C     -2.59600918    -3.08702244    -0.04942833
C     -1.86112240    -3.76774788     1.09618843
O     -0.79275451    -2.78416623     1.05008275
H      1.04088831     1.89822452    -0.15790594
H     -0.63003650     2.01642073    -0.72498588
H     -0.29219967     1.85895086     1.00269736
H      0.30738727    -0.30378936    -1.11109426
H      0.64080581    -0.45831108     0.60472354
H     -1.81789289    -0.23446817     1.09878853
H     -2.14728010    -0.14120973    -0.63144570
H     -2.04874508    -2.39270279    -2.06675658
H     -0.87169721    -3.64228557    -1.42110372
H     -3.66767588    -2.98039397    -0.15171422
H     -2.39013360    -3.71540922     2.05479377
H     -1.49392072    -4.78850698     0.93278700
      20
Molecule      13978 -1887.30124405   CCCC12CC1OC2
C      0.05109630     1.59962884     0.07409823
C      0.12915225     0.07133070     0.05208786
C      0.57949615    -0.48787022    -1.30736331
C      0.65769841    -1.98781943    -1.33348698
C      1.85162712    -2.79359782    -0.84516600
C      1.35438980    -2.97158600    -2.24676259
O      0.24099529    -3.86859046    -2.27439473
C     -0.53053012    -2.94366083    -1.46162713
H      1.02628514     2.04879202    -0.14533506
H     -0.65811865     1.97182199    -0.67371147
H     -0.27268672     1.96900195     1.05203661
H      0.82171040    -0.27804831     0.82783539
H     -0.85152855    -0.35009786     0.30907589
H     -0.11144920    -0.14164701    -2.08893776
H      1.56212559    -0.06957234    -1.56266499
H      2.76641213    -2.21671737    -0.74112530
H      1.73420877    -3.60632095    -0.13281063
H      1.93979567    -2.85749455    -3.15251899
H     -0.91917258    -3.41284654    -0.54960117
H     -1.36061602    -2.52381693    -2.04359886
      20
Molecule      13979 -1895.59127164   CCCC12CCC1O2
C     -0.20396190     1.57479736    -0.07658735
C     -0.09451523     0.04865523    -0.09521061
C      0.90340380    -0.46496805    -1.14571813
C      1.00140948    -1.95806377    -1.16899329
C      1.64503714    -2.90290835    -0.13126222
C      1.90151943    -3.92944081    -1.29006203
C      1.23455337    -2.93549068    -2.24933483
O     -0.08907507    -2.69561204    -1.75045358
H      0.76188937     2.04031351     0.15040564
H     -0.53523297     1.95957476    -1.04758582
H     -0.92140982     1.91312252     0.67732919
H      0.20657468    -0.31136848     0.89689098
H     -1.07590452    -0.39501556    -0.29877621
H      0.60188562    -0.11921342    -2.14185467
H      1.89800322    -0.04334310    -0.94755693
H      2.57290009    -2.51110858     0.29349612
H      0.98196605    -3.22516792     0.67487713
H      2.96531115    -4.07843689    -1.49039755
H      1.40518330    -4.89949043    -1.21090812
H      1.39054104    -2.79664550    -3.31391450
      20
Molecule      13980 -1890.69105020   CCOC12CC1CC2
C      0.08879270     1.52529277    -0.02057006
C      0.19115002     0.01164618     0.04576010
O      0.44261174    -0.47592893    -1.26851325
C      0.57921750    -1.84456371    -1.33899579
C      1.84277021    -2.54637751    -0.91868796
C      1.37700327    -2.63869732    -2.35780077
C      0.24293166    -3.66669268    -2.46101464
C     -0.59410713    -2.83145852    -1.43270930
H      1.01850002     1.95598822    -0.40340276
H     -0.72616365     1.82698247    -0.68466698
H     -0.10250639     1.93851176     0.97435721
H      1.00453090    -0.29882564     0.71901502
H     -0.74149029    -0.42229614     0.43812846
H      2.68449887    -1.87907100    -0.76255280
H      1.82866835    -3.42306287    -0.27338918
H      1.99357921    -2.28459790    -3.17455596
H     -0.22543554    -3.70282871    -3.44670067
H      0.50254927    -4.68625473    -2.15801521
H     -0.89963221    -3.33088854    -0.50751780
H     -1.47058759    -2.37468176    -1.89828013
      18
Molecule      13981 -1695.78033403   CCOC12CC1OC2
C      0.07713101     1.53127643    -0.02451353
C      0.19548519     0.02032691     0.05795886
O      0.42155656    -0.48032389    -1.26029014
C      0.59451184    -1.83912579    -1.32029518
C      1.85924607    -2.55235208    -0.87774699
C      1.37503696    -2.66743201    -2.30055024
O      0.34347196    -3.65401134    -2.39884669
C     -0.52235971    -2.86466905    -1.53592685
H      0.99482452     1.96646916    -0.43022238
H     -0.75411019     1.81755419    -0.67492277
H     -0.09829175     1.95302709     0.96960295
H      1.02768382    -0.27646587     0.71276574
H     -0.72352017    -0.41932514     0.47440426
H      2.70488212    -1.88349214    -0.74614587
H      1.83567067    -3.42078089    -0.22449562
H      1.94998565    -2.43069176    -3.18748071
H     -0.88693674    -3.43582184    -0.67448415
H     -1.36418560    -2.45337506    -2.10444724
      20
Molecule      13982 -1886.70260002   COCC12CC1CC2
C     -0.66570377     1.41018520    -0.51595818
O     -0.86945612     0.02227105    -0.61494136
C     -0.59474945    -0.66314115     0.58862979
C     -0.81473400    -2.13285269     0.38571423
C     -0.51638631    -2.83858422    -0.90551069
C     -1.92474531    -2.86860639    -0.36803840
C     -2.03129715    -3.90476525     0.75700263
C     -0.89579511    -3.15370484     1.53034889
H     -0.90059206     1.84642399    -1.48999793
H     -1.31909334     1.86683748     0.24458425
H      0.37784313     1.65325919    -0.25943777
H      0.44629381    -0.47029173     0.90900180
H     -1.24890666    -0.28959859     1.39749107
H     -0.36579579    -2.17778937    -1.75148046
H      0.08718128    -3.74482304    -0.91624125
H     -2.75148468    -2.45287457    -0.93101784
H     -2.98336615    -3.87014071     1.29123963
H     -1.83070476    -4.94334777     0.47241281
H      0.02170522    -3.71383213     1.74036715
H     -1.25635103    -2.71777215     2.46631077
      18
Molecule      13983 -1694.47574185   COCC12CC1CO2
C      0.64775908     1.37531042    -0.21283975
O      0.90534532    -0.00243024    -0.34693229
C     -0.16020618    -0.70314340    -0.94562358
C      0.21197072    -2.15160842    -1.03150125
C      1.07118687    -2.92295277    -0.08568793
C      1.40794196    -2.90249157    -1.56846883
C      0.37600324    -3.73341203    -2.32054793
O     -0.72353912    -3.01513847    -1.69000859
H      0.47817367     1.85575414    -1.18918649
H     -0.23284734     1.56540580     0.42055607
H      1.52532822     1.82672049     0.25583558
H     -1.08740697    -0.59746168    -0.35419253
H     -0.37493382    -0.31259900    -1.95458421
H      1.72921119    -2.31674737     0.52680649
H      0.68345696    -3.82457389     0.38205217
H      2.35024546    -2.54259253    -1.95759057
H      0.37170205    -3.56103175    -3.40275545
H      0.33685632    -4.81049555    -2.11731791
      18
Molecule      13984 -1693.21695785   COCC12CC1OC2
C     -0.23506720     1.38977416    -0.46695805
O     -0.26193805     0.02657234    -0.81537672
C      0.94469813    -0.64282300    -0.50839023
C      0.79517382    -2.09442448    -0.82525022
C      1.94069471    -2.99495143    -1.24916206
C      0.73897855    -2.85521403    -2.13161007
O     -0.32040748    -3.70217936    -1.68846191
C     -0.39226814    -2.97142765    -0.43106800
H     -0.06423352     1.53376794     0.61201930
H      0.55078061     1.93664193    -1.01231542
H     -1.20675854     1.81402963    -0.73058629
H      1.78453984    -0.21503748    -1.08276348
H      1.19047174    -0.50452302     0.56056725
H      2.83010394    -2.46753466    -1.58225785
H      2.12554621    -3.93595601    -0.73783363
H      0.74437704    -2.54066551    -3.16880096
H     -0.27985852    -3.62764491     0.44047246
H     -1.32859981    -2.40928660    -0.36808545
      19
Molecule      13985 -1764.67271611   COCC12CCC1N2
C      0.45699589     1.39703196    -0.04009651
O      0.80581706     0.03715821    -0.12766383
C      0.06238624    -0.65685402    -1.10971895
C      0.45603912    -2.09958492    -1.07853927
C      0.54289782    -2.98795461     0.17332666
C      1.73908937    -3.75016426    -0.49038538
C      1.60523916    -2.83390009    -1.71459637
N      0.26100018    -2.89666260    -2.28350127
H      0.64254898     1.92947473    -0.98660269
H     -0.60447111     1.53171740     0.22360865
H      1.07458920     1.84451288     0.74257704
H     -1.02002264    -0.55230442    -0.91081146
H      0.24758156    -0.24927845    -2.11599100
H      0.84971193    -2.42877440     1.05854132
H     -0.35729597    -3.56632284     0.40958841
H      2.67413898    -3.60751257     0.05593816
H      1.60678577    -4.82003213    -0.68513864
H      2.40595051    -2.46971084    -2.34845698
H     -0.20453706    -3.78422022    -2.09902424
      18
Molecule      13986 -1700.29526466   COCC12CCC1O2
C     -0.21099488     1.36956706    -0.31821662
O     -0.47243397     0.01740374    -0.61078441
C     -0.94313724    -0.70254293     0.50851117
C     -1.10696800    -2.13442959     0.11324860
C     -0.10471357    -3.05637180    -0.60014559
C     -1.32770176    -3.85910035    -1.17121016
C     -2.25300290    -2.88847789    -0.42558632
O     -1.90734516    -2.96047315     0.96693283
H      0.15635371     1.83688660    -1.23488265
H     -1.11837357     1.89931348     0.01241108
H      0.55310050     1.47679406     0.46802703
H     -0.22813314    -0.62232781     1.34680636
H     -1.90923037    -0.31103931     0.86598038
H      0.45768471    -2.53862443    -1.37879018
H      0.57934835    -3.59566323     0.05945803
H     -1.40857403    -3.78219047    -2.25774839
H     -1.41767083    -4.90489792    -0.86884552
H     -3.26228953    -2.57251619    -0.66466641
      19
Molecule      13987 -1760.31780039   COCC12CN1CC2
C     -0.10891051     1.43517026    -0.12449350
O     -0.02799541     0.03420266    -0.23039402
C     -1.22882429    -0.61232025     0.14262032
C     -1.02071859    -2.09239285     0.04828450
C     -1.24008670    -2.85686001    -1.19531520
N     -2.19244804    -3.05488575    -0.08431264
C     -1.48132121    -3.97286636     0.87990952
C     -0.32585243    -2.96186421     1.09647295
H      0.85881845     1.84288825    -0.42666977
H     -0.89043466     1.85094444    -0.78054805
H     -0.32406670     1.75686038     0.90719643
H     -1.51192899    -0.32965009     1.17173337
H     -2.06179767    -0.31538769    -0.51641792
H     -1.67523452    -2.33017402    -2.03902815
H     -0.56682467    -3.66884823    -1.46424254
H     -2.10021160    -4.13808106     1.76377449
H     -1.22222531    -4.94232207     0.44148279
H      0.69449491    -3.28100153     0.86805711
H     -0.33815826    -2.51587534     2.09339310
      20
Molecule      13988 -1891.60470399   OCCC12CC1CC2
O     -0.10157783     1.47937290    -0.07603642
C     -0.01252436     0.06531057    -0.16974101
C     -1.38208928    -0.51414460     0.17617863
C     -1.40384428    -2.01690572     0.13908253
C     -1.57946238    -2.80402377    -1.13469699
C     -2.57935047    -2.98772794    -0.02479541
C     -2.00028705    -3.91478885     1.04873333
C     -0.79236650    -2.93497515     1.21392265
H      0.75917982     1.84988132    -0.29111003
H      0.27568368    -0.25337144    -1.18406790
H      0.74566451    -0.33286924     0.52430139
H     -1.66710953    -0.15163096     1.17219586
H     -2.11794953    -0.10816996    -0.52846760
H     -1.93293847    -2.23004546    -1.98616770
H     -0.89402973    -3.60878429    -1.39512839
H     -3.63035277    -2.76319182    -0.16721051
H     -2.61328270    -3.96848267     1.95115711
H     -1.76931462    -4.93564922     0.72562864
H      0.20469966    -3.33492508     1.00004081
H     -0.77273873    -2.46966323     2.20322701
      18
Molecule      13989 -1700.97234738   OCCC12CC1CO2
O      0.10258962     1.39825890    -0.10507767
C      0.02212173    -0.01626438    -0.17474835
C     -1.39256710    -0.53764974     0.11574063
C     -1.47316591    -2.02891625     0.04083935
C     -1.63698718    -2.87056036    -1.19029745
C     -2.59798323    -3.04113876    -0.02740967
C     -1.86615662    -3.73908821     1.11044698
O     -0.77421953    -2.78168378     1.04978180
H     -0.03692669     1.65530513     0.81184250
H      0.31150661    -0.28302950    -1.19633698
H      0.73997092    -0.49822278     0.50456186
H     -1.70010798    -0.20958486     1.11799727
H     -2.09193728    -0.09532689    -0.60214004
H     -2.06064099    -2.36461023    -2.05254474
H     -0.90637643    -3.64189416    -1.41971244
H     -3.66747205    -2.90532679    -0.11564703
H     -2.38126058    -3.67248655     2.07555159
H     -1.52661933    -4.76850831     0.94326743
      18
Molecule      13990 -1697.92578891   OCCC12CC1OC2
O     -0.08700896     1.48124247    -0.06450135
C      0.00127622     0.06865185    -0.15905439
C     -1.37459838    -0.50554176     0.17414459
C     -1.40747848    -2.00521944     0.11617503
C     -1.58063316    -2.81058261    -1.16380521
C     -2.53751973    -2.99991492    -0.02860220
O     -1.99257403    -3.89355174     0.94534760
C     -0.91210214    -2.95836190     1.20650407
H      0.77472376     1.85285602    -0.27377897
H      0.29730605    -0.25115336    -1.17062029
H      0.75194663    -0.33282267     0.54167657
H     -1.66509486    -0.15515997     1.17239175
H     -2.10269407    -0.08551717    -0.52953771
H     -1.95753197    -2.23543157    -2.00483134
H     -0.89773126    -3.61575093    -1.42248044
H     -3.61549972    -2.89229354    -0.07607335
H      0.07638666    -3.41773016     1.08405995
H     -1.00325288    -2.54059408     2.21680261
      19
Molecule      13991 -1769.91932278   OCCC12CCC1N2
O      0.12337234     1.45586831     0.12977135
C      0.04776334     0.03993625     0.17748403
C     -1.33376048    -0.49407443    -0.22010690
C     -1.39201678    -1.99423695    -0.21710723
C     -0.76020281    -2.93737400    -1.26208138
C     -1.95230788    -3.92838789    -1.04805247
C     -2.52889659    -2.95912721    -0.00744681
N     -1.56584067    -2.69203681     1.05781419
H     -0.48836815     1.80239372     0.78721628
H      0.80682386    -0.31797363    -0.52706333
H      0.31672531    -0.34726981     1.17199511
H     -2.08307370    -0.11350547     0.48538279
H     -1.58955596    -0.10557961    -1.21329480
H     -0.74976502    -2.51687098    -2.27097356
H      0.24584325    -3.30218795    -1.02809363
H     -2.57348996    -4.02727668    -1.94143897
H     -1.71214793    -4.93126705    -0.67836048
H     -3.57767678    -2.77516570     0.19958049
H     -0.90793170    -3.45910365     1.18947910
      18
Molecule      13992 -1706.34194591   OCCC12CCC1O2
O      0.12697448     1.43902905     0.15901958
C      0.04639320     0.02353592     0.14386309
C     -1.36249754    -0.48017915    -0.20104777
C     -1.43561752    -1.97296586    -0.27161718
C     -0.86672365    -2.92356869    -1.34665916
C     -2.00223686    -3.94325624    -0.98227983
C     -2.49164384    -2.94364773     0.07335402
O     -1.39539858    -2.70636408     0.96723020
H     -0.41059759     1.75594566     0.89183102
H      0.75880554    -0.30523102    -0.62039600
H      0.36861632    -0.41382115     1.10013259
H     -2.07052276    -0.12973953     0.56064784
H     -1.66758832    -0.04440077    -1.15964383
H     -0.96446021    -2.53385227    -2.36303646
H      0.16198684    -3.25029652    -1.17824194
H     -2.71089653    -4.09116614    -1.80057885
H     -1.68933645    -4.91333938    -0.58943061
H     -3.49026213    -2.79613506     0.47061364
      19
Molecule      13993 -1765.73948220   OCCC12CN1CC2
O     -0.16816290     1.49968949    -0.02338155
C     -0.01592807     0.09881573    -0.18890231
C     -1.34212504    -0.55918896     0.18504747
C     -1.28944823    -2.05655663     0.07947064
C     -1.57072399    -2.79772953    -1.16947540
N     -2.53820715    -2.91885313    -0.06033356
C     -1.91172101    -3.90225584     0.89391663
C     -0.67329396    -2.99839923     1.11977033
H      0.66276605     1.92295320    -0.25777394
H      0.24304197    -0.15817209    -1.22848779
H      0.79004796    -0.29332247     0.45310242
H     -1.60477358    -0.25978343     1.20696614
H     -2.12930648    -0.17356613    -0.47185464
H     -1.96254582    -2.23358572    -2.01079417
H     -0.97425732    -3.66615444    -1.44561751
H     -2.54195545    -4.02035174     1.77732159
H     -1.73584642    -4.88761828     0.44902565
H      0.31570525    -3.40776066     0.89233782
H     -0.64898590    -2.56337057     2.12164145
      18
Molecule      13994 -1800.47275882   C#CC1CC11CCC1
C     -0.00840637    -1.18415314    -0.04103331
C     -0.00717740     0.01896702     0.00292402
C      0.01644783     1.44989491     0.03993242
C      0.53210136     2.18130975     1.27721937
C      1.34307897     2.19688234     0.02786042
C      2.70456041     1.55188399    -0.25553947
C      2.87864774     2.55113410    -1.43858249
C      1.66319237     3.36953541    -0.90890763
H     -0.02188693    -2.24507041    -0.07216655
H     -0.79942599     1.93659235    -0.48895797
H      0.00585342     3.08516042     1.56820145
H      0.87375245     1.56720174     2.10372273
H      3.42577352     1.71777263     0.55079081
H      2.69072752     0.48708483    -0.50037769
H      3.83249532     3.07896523    -1.49763457
H      2.67788755     2.08722390    -2.40706876
H      0.89489883     3.64748924    -1.63586366
H      1.96548991     4.26934441    -0.36311347
      16
Molecule      13995 -1612.14775453   C#CC1CC11CCO1
C     -0.06732473    -1.22267187     0.12998176
C     -0.06147485    -0.01921427     0.09400645
C     -0.01221096     1.40871881     0.04146299
C      0.55980268     2.21950098     1.21751458
C      1.32783981     2.11707240    -0.04608216
C      2.69031883     1.51732662    -0.35783474
C      2.80011544     2.70420115    -1.34067710
O      1.51191392     3.22271504    -0.91974176
H     -0.09047661    -2.28334062     0.16673040
H     -0.81349200     1.89752364    -0.50561940
H      0.07128697     3.16408824     1.43062764
H      0.90925520     1.66795036     2.08355014
H      3.40318946     1.53448709     0.46855120
H      2.66659597     0.52098083    -0.80142909
H      3.60288420     3.42185174    -1.14360843
H      2.79939613     2.43985081    -2.40374569
      16
Molecule      13996 -1608.62428886   C#CC1CC11COC1
C     -0.02391582    -1.19055057     0.01104055
C     -0.03213506     0.01241990     0.04072960
C     -0.01456733     1.44443297     0.06452819
C      0.54526385     2.18862541     1.27586010
C      1.30970672     2.17666190    -0.00011885
C      2.67766379     1.58470997    -0.31219428
O      2.96704321     2.68518696    -1.20626155
C      1.70224847     3.32191937    -0.92723471
H     -0.02865463    -2.25200768    -0.01176549
H     -0.84566624     1.92750458    -0.44354566
H      0.03900352     3.10285595     1.56893850
H      0.91356583     1.58636842     2.09941039
H      3.38288073     1.54359564     0.52792609
H      2.66869197     0.61759029    -0.82911248
H      1.09122862     3.44461580    -1.83097988
H      1.83153878     4.29946861    -0.44309336
      17
Molecule      13997 -1676.35515091   C#CC1NC11CCC1
C     -0.07661880    -1.19672555    -0.01745989
C     -0.03232490     0.00469817     0.01711240
C      0.03044059     1.43861007     0.01088162
N      0.58088385     2.10990431     1.22360621
C      1.33048782     2.17638041    -0.01510798
C      2.72033207     1.58386303    -0.25045922
C      2.89267981     2.60318613    -1.41735759
C      1.65046834     3.38899329    -0.89709504
H     -0.12058380    -2.25747114    -0.03144487
H     -0.80299881     1.92954383    -0.48863835
H      0.07360976     2.97893027     1.38145281
H      3.39180496     1.78096897     0.58998229
H      2.76135455     0.52053754    -0.49605069
H      3.83456112     3.15292789    -1.45409677
H      2.71354020     2.14955857    -2.39465734
H      0.89787442     3.69525198    -1.62873750
H      1.93447750     4.26193815    -0.29940806
      15
Molecule      13998 -1483.61875505   C#CC1NC11COC1
C     -0.08925112    -1.20574673     0.04427305
C     -0.04931333    -0.00428279     0.06286206
C      0.01027665     1.42993621     0.03967461
N      0.61420102     2.11414492     1.22065216
C      1.30718245     2.15585893    -0.04673740
C      2.70816764     1.62620375    -0.31440344
O      2.96892466     2.74575993    -1.19780815
C      1.68783820     3.34640463    -0.92281919
H     -0.12790793    -2.26699712     0.04138930
H     -0.84019430     1.91871657    -0.43257535
H      0.12207699     2.98872141     1.39431135
H      3.37029030     1.62168742     0.55954242
H      2.76961220     0.66315189    -0.83342215
H      1.09327839     3.50100327    -1.83202341
H      1.78423320     4.30162548    -0.38676021
      16
Molecule      13999 -1614.67850022   C#CC1OC11CCC1
C      0.10948642    -1.19388564    -0.21938008
C      0.08984293     0.00774915    -0.18002618
C      0.06897585     1.44409232    -0.16804085
O      0.28862771     2.10321813     1.10053070
C      1.28409652     2.23616852     0.11256142
C      2.72536235     1.74071109     0.21711261
C      3.11402123     2.87337798    -0.78310704
C      1.72657123     3.54534721    -0.54413721
H      0.12089783    -2.25564144    -0.24408033
H     -0.71216135     1.90603369    -0.77147086
H      3.13090893     1.90760426     1.21911272
H      2.91516195     0.70608257    -0.07608126
H      3.99190969     3.46865731    -0.52872091
H      3.22442833     2.50320067    -1.80458125
H      1.16598188     3.89211472    -1.41531459
H      1.77614996     4.35506298     0.19005412
      14
Molecule      14000 -1421.24180379   C#CC1OC11COC1
C     -0.08821675    -1.20802324     0.09277753
C     -0.04330272    -0.00703651     0.07030215
C      0.00921530     1.42700343     0.01199142
O      0.61981708     2.11832498     1.13179311
C      1.29184382     2.13984415    -0.09882178
C      2.69909876     1.62099542    -0.36113553
O      2.97131517     2.78022357    -1.18428695
C      1.69372828     3.38402094    -0.88384860
H     -0.13140240    -2.26914466     0.12131970
H     -0.88506612     1.91905822    -0.36853206
H      3.33658774     1.57979097     0.53058402
H      2.77869545     0.68114943    -0.91861932
H      1.11663376     3.61311092    -1.78727676
H      1.78946267     4.28724515    -0.26760440
      17
Molecule      14001 -1718.68819471   N#CC1CC11CCC1
N      0.02838955    -1.13520353    -0.08531417
C      0.00862319     0.02117985    -0.03399887
C      0.01677197     1.45426157     0.01786726
C      0.53218410     2.16157077     1.26902217
C      1.34705447     2.19521740     0.02507280
C      2.70800039     1.54913487    -0.26499916
C      2.87971442     2.55498407    -1.44262826
C      1.66996402     3.37473080    -0.90205336
H     -0.80635090     1.92615367    -0.50963133
H     -0.00369088     3.05576229     1.57040410
H      0.86717319     1.53324576     2.08733968
H      3.42580688     1.71529271     0.54369954
H      2.70008856     0.48522181    -0.51307936
H      3.83496442     3.07917050    -1.50231924
H      2.67160654     2.09729381    -2.41217392
H      0.90099519     3.66498156    -1.62272511
H      1.97785524     4.26460936    -0.34419636
      15
Molecule      14002 -1530.03500296   N#CC1CC11CCO1
N     -0.03865696    -1.17345976     0.12273128
C     -0.05155631    -0.01608800     0.08740331
C     -0.01399961     1.41375162     0.03528134
C      0.55721541     2.21526127     1.21601323
C      1.33460100     2.11958195    -0.04007994
C      2.69619136     1.51505841    -0.35061676
C      2.79943384     2.69161560    -1.34730673
O      1.51523276     3.21782985    -0.91291810
H     -0.81895440     1.88449273    -0.51894897
H      0.06006629     3.15468417     1.43053327
H      0.89848781     1.65846004     2.08170300
H      3.40864599     1.54722435     0.47525506
H      2.67891822     0.51334852    -0.78147160
H      3.60395081     3.41038769    -1.16692057
H      2.78106744     2.41626363    -2.40667442
      15
Molecule      14003 -1525.87838024   N#CC1CC11COC1
N     -0.00947496    -1.14102640     0.01060871
C     -0.02764817     0.01581425     0.03456691
C     -0.01677037     1.45083588     0.05739883
C      0.54845482     2.18066738     1.27415072
C      1.31285130     2.17484304     0.00031082
C      2.68270133     1.58401830    -0.31474879
O      2.97041414     2.69036058    -1.20007245
C      1.70334680     3.32209330    -0.92579739
H     -0.85449140     1.91667507    -0.45225988
H      0.03607597     3.08917512     1.57277819
H      0.91162972     1.57004408     2.09367695
H      3.38294528     1.53930327     0.52867595
H      2.67917682     0.62026594    -0.83751627
H      1.09400546     3.44154146    -1.83058009
H      1.82493875     4.29877223    -0.43894001
      16
Molecule      14004 -1593.47119020   N#CC1NC11CCC1
N     -0.06304089    -1.15139845    -0.07448735
C     -0.03387151     0.00359774    -0.02501379
C      0.02313774     1.44433825    -0.01512683
N      0.57523205     2.07924869     1.20719106
C      1.33191335     2.16829168    -0.02378239
C      2.71882022     1.57078855    -0.26660908
C      2.89800947     2.60782899    -1.41693000
C      1.65780104     3.39167900    -0.88838239
H     -0.81374892     1.92435230    -0.51591165
H      0.06924890     2.94287563     1.39411719
H      3.38549349     1.75397258     0.58034088
H      2.76041828     0.51128864    -0.52716526
H      3.84186857     3.15391534    -1.44069949
H      2.72001589     2.17033857    -2.40139640
H      0.90778908     3.71091032    -1.61640642
H      1.94217064     4.25298042    -0.27503322
      14
Molecule      14005 -1399.75211452   N#CC1NC11COC1
N     -0.09815824    -1.15443709     0.04659786
C     -0.06203844     0.00094192     0.06168843
C      0.00100391     1.44190347     0.03365538
N      0.61176658     2.10279044     1.21420699
C      1.30829792     2.15139874    -0.04866567
C      2.70813049     1.61635011    -0.31947796
O      2.97302920     2.74310514    -1.19069691
C      1.69209059     3.34385658    -0.92142600
H     -0.85231980     1.91642728    -0.44441349
H      0.12459479     2.97513487     1.40990324
H      3.36498520     1.60177045     0.55779924
H      2.76948355     0.65828904    -0.84706289
H      1.10071007     3.49814139    -1.83222320
H      1.78382995     4.29681177    -0.38156783
      15
Molecule      14006 -1530.43911906   N#CC1OC11CCC1
N      0.17095917    -1.15608602    -0.31017759
C      0.12078219    -0.00294413    -0.24568879
C      0.07337042     1.44173796    -0.20195042
O      0.28981162     2.05279611     1.07797380
C      1.29130479     2.22284501     0.09724129
C      2.73343326     1.72925936     0.19052683
C      3.11817857     2.89273354    -0.77583309
C      1.72566689     3.55033473    -0.52381341
H     -0.71768608     1.88876917    -0.80108861
H      3.13163364     1.87050275     1.19904613
H      2.93292904     0.70484667    -0.12995919
H      3.99041970     3.48551409    -0.49923453
H      3.23488324     2.55252141    -1.80661056
H      1.16480469     3.91521723    -1.38682124
H      1.76579486     4.33925486     0.23272890
      13
Molecule      14007 -1335.89675095   N#CC1OC11COC1
N     -0.08077906    -1.15941905     0.08938353
C     -0.04756061    -0.00435500     0.06929451
C     -0.00012065     1.43972593     0.00942475
O      0.61259688     2.10926397     1.12543462
C      1.29222461     2.13498016    -0.10411888
C      2.69842922     1.61057430    -0.36376768
O      2.97709275     2.77605037    -1.17427892
C      1.69820594     3.37986116    -0.88437504
H     -0.90129322     1.91269208    -0.37561298
H      3.32762518     1.55956137     0.53281561
H      2.77900664     0.67568944    -0.92878798
H      1.12672015     3.60705763    -1.79134478
H      1.78653022     4.28151118    -0.26543773
      18
Molecule      14008 -1776.90099313   O=CC1CC11CCC1
O     -0.19538047     0.21016732    -0.74481648
C     -0.04138038     1.25756859    -0.16474847
C      1.23931144     1.98168853    -0.04510430
C      1.19828069     3.50915833     0.03877446
C      1.55061802     2.72259660     1.24608211
C      0.78712737     2.71965261     2.58140260
C      2.11674859     3.13678734     3.27702611
C      2.89629443     2.75691213     1.98250652
H     -0.89815878     1.76535203     0.34023793
H      2.07218945     1.52289319    -0.56852829
H      1.97791183     4.04476128    -0.49272210
H      0.21844819     3.97741657    -0.00333969
H     -0.05855020     3.40639011     2.67011919
H      0.45748730     1.72008884     2.88010228
H      2.15617748     4.20907681     3.48186046
H      2.38471977     2.59706465     4.18707849
H      3.36107960     1.76867663     2.04990999
H      3.64061779     3.46980814     1.61812537
      16
Molecule      14009 -1587.85184291   O=CC1CC11CCO1
O     -0.15936786     0.04981613    -0.45344556
C     -0.03130767     1.18947595    -0.07678515
C      1.24996454     1.91323218     0.02180970
C      1.25296202     3.44739968    -0.09737883
C      1.50211165     2.82966164     1.21635636
C      0.75977780     2.92209447     2.54730717
C      2.18036410     2.85939483     3.14992377
O      2.78080489     2.84422939     1.82902242
H     -0.91803057     1.79093010     0.24015792
H      2.12000467     1.38171722    -0.34821076
H      2.09490833     3.88689587    -0.61999845
H      0.29618537     3.93298334    -0.26823337
H      0.23156994     3.86364980     2.70875689
H      0.10240212     2.08747311     2.79310406
H      2.50184926     3.73293899     3.72546428
H      2.41460806     1.94653797     3.70761576
      16
Molecule      14010 -1584.57436095   O=CC1CC11COC1
O     -0.11768805     0.03481034    -0.40564505
C      0.00531956     1.15787720     0.01499100
C      1.27156265     1.92229664     0.03716765
C      1.18797013     3.44264514    -0.12238734
C      1.53988488     2.86542569     1.19323726
C      0.82157842     2.98929916     2.53756842
O      2.08602029     3.15273123     3.21388907
C      2.83458588     3.00183765     1.98876932
H     -0.86908162     1.71780828     0.42687226
H      2.12274132     1.40791438    -0.39745084
H      1.96317766     3.91573268    -0.71571780
H      0.19734829     3.87157133    -0.24692557
H      0.17470496     3.86835697     2.65299956
H      0.28504670     2.09764071     2.88558472
H      3.47882582     2.11342188     2.00647653
H      3.44278525     3.88734110     1.76360752
      17
Molecule      14011 -1653.17118607   O=CC1NC11CCC1
O     -0.39911583     0.59232747     0.80329798
C      0.21188824     0.90322535    -0.18911214
C      1.38733089     1.81279373    -0.19363506
N      2.28156316     1.67464466    -1.37315373
C      1.52296508     2.89138343    -1.22748917
C      0.46922098     3.42010870    -2.21146252
C      0.73631532     4.84550745    -1.64251743
C      2.02253824     4.31427025    -0.94143531
H     -0.06674849     0.52789420    -1.19861557
H      1.81643133     2.01134368     0.78574277
H      3.25007381     1.80581864    -1.08977657
H      0.80336118     3.30584258    -3.24669351
H     -0.54758813     3.03190294    -2.12637946
H      0.87392790     5.64587874    -2.37093911
H     -0.02579321     5.15276800    -0.92332984
H      2.18066273     4.59153189     0.10363698
H      2.93131942     4.54438100    -1.50791589
      15
Molecule      14012 -1460.24277231   O=CC1NC11COC1
O     -0.31502586     0.45023390     0.77647033
C      0.25105406     0.83346256    -0.21542422
C      1.41538754     1.76151601    -0.20516889
N      2.26954711     1.70450545    -1.42118034
C      1.49318310     2.89009506    -1.18006278
C      0.46502320     3.49234784    -2.13545779
O      0.94752353     4.82042680    -1.82795237
C      1.95871264     4.32353150    -0.92919800
H     -0.05983985     0.52083605    -1.23728482
H      1.87429933     1.91528102     0.76888287
H      3.24749505     1.83630398    -1.17293619
H      0.61311222     3.22511464    -3.18860531
H     -0.59066114     3.36876352    -1.86719830
H      1.83288975     4.70493079     0.09157170
H      2.97563464     4.55016030    -1.27902655
      16
Molecule      14013 -1590.60096189   O=CC1OC11CCC1
O     -0.97676577     1.05360744     0.54464319
C      0.01577080     1.13062657    -0.13419344
C      1.07255356     2.16439457     0.05741788
O      2.37248554     1.81016340    -0.45393864
C      1.67743162     2.83349112    -1.11757259
C      1.24180378     2.81965234    -2.58790411
C      1.34081897     4.37529681    -2.56115313
C      2.12692200     4.29362815    -1.21708801
H      0.22436594     0.42810752    -0.97096630
H      1.05971689     2.68415985     1.01415831
H      2.01204065     2.36166135    -3.21532347
H      0.27547150     2.37709562    -2.83687198
H      1.85703585     4.84467193    -3.39927112
H      0.36422354     4.84827010    -2.43961543
H      1.83395843     4.96966783    -0.41117875
H      3.20979683     4.35822460    -1.35862081
      14
Molecule      14014 -1396.82164530   O=CC1OC11COC1
O     -0.65581512     0.61197027     0.69072928
C      0.19103655     0.91455905    -0.10894470
C      1.16126710     2.03111262     0.09370982
O      2.39005401     1.91262168    -0.65716963
C      1.49523497     2.91845561    -1.03614174
C      0.89636840     3.09871137    -2.43004780
O      1.16603344     4.51552330    -2.36246052
C      1.80305392     4.41248947    -1.06990437
H      0.32079190     0.38265845    -1.07779320
H      1.25748478     2.40412473     1.11189960
H      1.46156023     2.59816320    -3.22608057
H     -0.17263016     2.88653748    -2.54647356
H      1.31185496     5.03487401    -0.31331734
H      2.87414612     4.64689995    -1.10577772
      17
Molecule      14015 -1660.09198800   O=CN1CC11CCC1
O      0.49302989    -0.01672811    -0.62627277
C      0.25617829     1.05016813    -0.11415985
N      1.17635192     1.82889399     0.56359178
C      2.55288639     2.00882745     0.14537217
C      1.59978004     3.16384701     0.21420409
C      1.15816939     4.04138452    -0.96594795
C      1.63960406     5.27144376    -0.13831166
C      1.66793589     4.38104651     1.14074034
H     -0.75888314     1.49071151    -0.07551426
H      3.30337895     1.88126713     0.92142994
H      2.82245618     1.61621273    -0.83245284
H      1.63058491     3.85575436    -1.93321076
H      0.07219761     4.04038266    -1.09829892
H      2.63865904     5.59871411    -0.43446616
H      0.97718345     6.13790065    -0.11956987
H      0.75799082     4.48346763     1.73916408
H      2.53498766     4.46047862     1.80014200
      15
Molecule      14016 -1466.81091392   O=CN1CC11COC1
O      0.21926800     0.11432547    -0.54638420
C      0.12352362     1.22404891    -0.08582902
N      1.13958490     1.89495657     0.57824359
C      2.53570111     1.85242566     0.18709062
C      1.76122390     3.12966379     0.17991047
C      1.42164302     4.05288455    -0.99280217
O      1.63138325     5.20630051    -0.15194238
C      1.89388097     4.39761727     1.01726842
H     -0.81879279     1.80394704    -0.08461146
H      3.24658738     1.65559793     0.98528810
H      2.76520930     1.38454201    -0.76764821
H      2.11354276     4.02464902    -1.84300059
H      0.39048099     3.99288185    -1.36349909
H      1.12627806     4.51927294     1.79135935
H      2.88327105     4.59690931     1.44537331
      22
Molecule      14017 -2081.36858749   CCC1CC11CCC1
C     -0.02790179     1.52897101    -0.56184907
C     -0.04454268     0.19724514     0.19740770
C     -1.40876088    -0.46214817     0.20845422
C     -1.85407270    -1.32514742    -0.95485390
C     -1.55569621    -1.94435685     0.38325447
C     -0.46883530    -2.99715105     0.65754141
C     -1.57842183    -3.92280480     1.23889402
C     -2.56119112    -2.71438908     1.25249665
H      0.96910512     1.98092810    -0.55291528
H     -0.32715765     1.38898519    -1.60582675
H     -0.72331304     2.24701083    -0.11316007
H      0.68345239    -0.49005725    -0.25152800
H      0.29174626     0.36166164     1.23018030
H     -2.19159686     0.14045415     0.66802198
H     -2.88864800    -1.26929132    -1.28006805
H     -1.14267694    -1.49157637    -1.75991137
H      0.08643566    -3.37641666    -0.20483722
H      0.25201037    -2.67624872     1.41708860
H     -1.88416378    -4.69699603     0.53093891
H     -1.36855565    -4.39663092     2.20025824
H     -2.68069965    -2.27867358     2.25026897
H     -3.55523740    -2.88232903     0.82813439
      20
Molecule      14018 -1893.21677581   CCC1CC11CCO1
C     -0.01431584     1.54335273    -0.47771869
C      0.00591924     0.16110758     0.18533139
C     -1.36328146    -0.48266615     0.25347308
C     -1.93728868    -1.23391207    -0.94682731
C     -1.53453294    -1.96529893     0.29311414
C     -0.51141732    -3.07979404     0.49331802
C     -1.60633747    -3.70136731     1.38694707
O     -2.49982051    -2.59090848     1.14397212
H      0.98894706     1.97902379    -0.51987769
H     -0.40026344     1.48221158    -1.50058547
H     -0.65667061     2.23619811     0.07658432
H      0.68868508    -0.49768087    -0.36697995
H      0.42003387     0.24648062     1.19886802
H     -2.10069074     0.06391751     0.83827848
H     -2.99964246    -1.13933383    -1.14503774
H     -1.31581707    -1.34151493    -1.83199570
H     -0.25467360    -3.65031466    -0.40128425
H      0.40436687    -2.78754219     1.01140723
H     -2.02917510    -4.64753409     1.03008320
H     -1.35782139    -3.79680536     2.45012083
      20
Molecule      14019 -1890.43188879   CCC1CC11COC1
C      0.27859263     1.51514819     0.21616321
C     -0.19046410     0.10262185    -0.15059006
C      0.55041313    -0.47599919    -1.33874043
C      1.88338837    -1.17219110    -1.14844580
C      0.66640139    -1.95693548    -1.53459129
C     -0.02888181    -3.08874932    -0.78216627
O     -0.23960000    -3.80739629    -2.01770728
C      0.41909496    -2.78190798    -2.79352908
H      1.34440872     1.52286906     0.46680199
H      0.13038545     2.20871769    -0.61878466
H     -0.27428170     1.90605870     1.07595846
H     -0.06138441    -0.56181941     0.71366975
H     -1.26779840     0.11765216    -0.36262164
H      0.45436718     0.10702274    -2.25389051
H      2.66044318    -1.02935208    -1.89317316
H      2.25491666    -1.28330761    -0.13301989
H      0.59733917    -3.65540591    -0.08006048
H     -0.97720032    -2.83408773    -0.29006074
H     -0.25285287    -2.33569464    -3.53940035
H      1.31532650    -3.16374133    -3.30129499
      19
Molecule      14020 -1768.57143244   CCC1NC11COC1
C      0.32394190     1.51423471     0.20219702
C     -0.24838611     0.13913518    -0.15816124
C      0.42937905    -0.46946645    -1.36441293
N      1.74216514    -1.11651151    -1.12398912
C      0.60601518    -1.92450411    -1.54133389
C      0.04256188    -3.11653392    -0.77430941
O     -0.13805861    -3.84251401    -2.01384372
C      0.45137645    -2.78249225    -2.79470569
H      1.39418454     1.43829081     0.41703063
H      0.19519640     2.22608725    -0.62096982
H     -0.17205879     1.93172997     1.08346911
H     -0.13124009    -0.54351754     0.69102973
H     -1.32538129     0.21859938    -0.35593269
H      0.33216114     0.11016404    -2.28402086
H      2.37505021    -0.96014461    -1.90542648
H      0.75732949    -3.60843557    -0.10308664
H     -0.90766173    -2.96070985    -0.24887600
H     -0.23125618    -2.40694248    -3.56810218
H      1.39456450    -3.09316831    -3.26721356
      20
Molecule      14021 -1899.83511818   CCC1OC11CCC1
C      0.11440117     1.43253325     0.14088360
C     -0.35090577     0.01048742    -0.19588821
C      0.34722961    -0.54347229    -1.41311916
O      1.72869767    -0.92185340    -1.24440759
C      0.78582553    -1.93712444    -1.53816776
C      0.46662907    -3.14080882    -0.64463888
C      0.11243549    -3.92716069    -1.94339483
C      0.81649044    -2.82202990    -2.78753679
H      1.19196794     1.44674484     0.32874938
H     -0.09144291     2.12317901    -0.68422475
H     -0.39378680     1.81423935     1.03126873
H     -0.16497055    -0.65338986     0.65509630
H     -1.43378130     0.00228844    -0.37872858
H      0.16245186     0.00545143    -2.34079145
H      1.36917273    -3.52290606    -0.15840358
H     -0.31603778    -3.02448432     0.10899898
H      0.51369837    -4.93819991    -2.02812578
H     -0.96445545    -3.96188332    -2.12343696
H      0.30565764    -2.45609665    -3.68163375
H      1.84286753    -3.09278778    -3.05315524
      18
Molecule      14022 -1707.22673426   CCC1OC11COC1
C      0.37858063     1.47124279     0.24127636
C     -0.29280753     0.15566294    -0.17043672
C      0.33384547    -0.44367961    -1.40511551
O      1.63421139    -1.05459235    -1.23858336
C      0.54237605    -1.87939838    -1.57850649
C      0.06629454    -3.08645300    -0.77473405
O     -0.06646948    -3.85157625    -1.99394838
C      0.47689910    -2.78476828    -2.80458273
H      1.44153844     1.31144573     0.44396446
H      0.29670113     2.22274577    -0.55143425
H     -0.08377324     1.88367763     1.14254034
H     -0.22998405    -0.56912691     0.64902291
H     -1.35985795     0.32170002    -0.36829086
H      0.26025234     0.16571252    -2.30931947
H      0.82319244    -3.50308367    -0.09802332
H     -0.88747674    -2.98687217    -0.24233268
H     -0.20569753    -2.48623496    -3.60935897
H      1.45746886    -3.03713024    -3.22821413
      19
Molecule      14023 -1763.62477529   CCN1CC11COC1
C      0.33196578     1.53068120     0.16259965
C     -0.21012740     0.13588753    -0.13516017
N      0.51063297    -0.46926010    -1.25313455
C      1.71860106    -1.23481145    -0.92688590
C      0.48059041    -1.90672385    -1.38252827
C     -0.38895689    -2.93686837    -0.65578854
O     -0.62028420    -3.63319169    -1.89804268
C      0.15116679    -2.67333688    -2.65796969
H      1.38354605     1.48524299     0.46403859
H      0.26214590     2.16633432    -0.72439329
H     -0.23309659     1.99908043     0.97411946
H     -0.15769297    -0.48703073     0.77569895
H     -1.26795458     0.19793099    -0.41729588
H      2.56329517    -1.10460647    -1.59886686
H      1.98450594    -1.34721752     0.12501784
H      0.11705394    -3.56989403     0.08384131
H     -1.31989047    -2.55050661    -0.21927311
H     -0.46296631    -2.11952462    -3.37921642
H      0.99390116    -3.14408384    -3.17942471
      20
Molecule      14024 -1887.23284552   COC1CC11CCC1
C     -0.00217116     1.04602471     0.48565469
O     -0.17012681    -0.01057479    -0.43789246
C     -1.37857459    -0.68394547    -0.27231079
C     -1.48830880    -2.03159962    -0.91651939
C     -1.43672160    -1.92129438     0.58596247
C     -0.32097356    -2.39022797     1.52664310
C     -1.36571420    -2.38932078     2.68362754
C     -2.50864963    -2.24932352     1.63282204
H      0.96915004     1.50268748     0.28107286
H     -0.78556598     1.81075694     0.36890271
H     -0.02049413     0.69153414     1.52608596
H     -2.25792356    -0.03470737    -0.28283810
H     -2.42385315    -2.29998401    -1.39747751
H     -0.59642730    -2.40050067    -1.41367304
H      0.03982554    -3.39550651     1.28621090
H      0.54409474    -1.73045415     1.62831749
H     -1.39286284    -3.27547891     3.32113797
H     -1.27844861    -1.50703262     3.32278507
H     -3.26824026    -1.48463441     1.82213735
H     -3.01718944    -3.19904073     1.43589058
      18
Molecule      14025 -1698.10525661   COC1CC11CCO1
C     -0.32048362     1.11334519    -0.09204543
O      0.53681791     0.00898107     0.12165296
C      0.92237596    -0.61060351    -1.06550293
C      1.51199337    -1.99559290    -0.95086035
C      0.15834832    -1.80032985    -1.56554938
C     -1.19690122    -2.32849797    -1.11685248
C     -1.45039442    -2.48072129    -2.63385432
O     -0.11016133    -2.02994587    -2.94899049
H      0.17454422     1.89749296    -0.68471759
H     -1.24502175     0.82376087    -0.61152704
H     -0.57390247     1.51910802     0.89015821
H      1.35311366     0.05286526    -1.81853694
H      2.34428404    -2.23789577    -1.60303702
H      1.54884927    -2.44001974     0.03890193
H     -1.16367862    -3.26716377    -0.56027372
H     -1.83420032    -1.61860704    -0.58755674
H     -1.62841372    -3.49945442    -2.99407005
H     -2.21047968    -1.81115952    -3.05322791
      18
Molecule      14026 -1695.66926486   COC1CC11COC1
C     -0.37459848     1.08039305    -0.18484311
O      0.48630146    -0.00673457     0.09960625
C      0.96042380    -0.63398663    -1.04885722
C      1.54755448    -2.00163235    -0.87241663
C      0.23190122    -1.83472301    -1.58170868
C     -1.14118740    -2.34387921    -1.16285002
O     -1.50746684    -2.53938533    -2.54923297
C     -0.18857665    -2.16696884    -3.00797196
H      0.14716315     1.86668778    -0.75114151
H     -1.25653736     0.76791926    -0.76084495
H     -0.69929994     1.49173530     0.77350917
H      1.42950621     0.03763726    -1.77214506
H      2.42942917    -2.26295948    -1.44874817
H      1.51658270    -2.41722120     0.13003405
H     -1.14280881    -3.28915296    -0.60330588
H     -1.79823642    -1.62832083    -0.65426467
H     -0.21780276    -1.33031668    -3.71881011
H      0.33663789    -3.01351848    -3.47194909
      20
Molecule      14027 -1892.52714291   OCC1CC11CCC1
O      0.23703979     0.41579261     0.97660282
C     -0.15244286     0.10902102    -0.35911184
C     -1.49747784    -0.56172793    -0.31703541
C     -1.85469447    -1.58789670    -1.37180082
C     -1.60291488    -2.01806732     0.04259478
C     -0.46697044    -2.88452022     0.61031637
C     -1.39302481    -3.22041762     1.81729604
C     -2.60107982    -2.60877386     1.04760677
H      1.05372207     0.92309570     0.94033348
H     -0.20618067     1.02241026    -0.97273385
H      0.57833089    -0.56240577    -0.83808766
H     -2.30290661     0.07786293     0.03684337
H     -2.87446946    -1.60740615    -1.74361904
H     -1.10507311    -1.82687238    -2.12150176
H     -0.24287447    -3.75765223    -0.01105950
H      0.46585355    -2.36854701     0.84875303
H     -1.47314481    -4.27309995     2.09675757
H     -1.13320632    -2.64149466     2.70627848
H     -3.22813237    -1.89937042     1.59537690
H     -3.24815511    -3.37204405     0.60244576
      18
Molecule      14028 -1704.74242427   OCC1CC11CCO1
O      0.43094454     0.54098361     0.74108491
C     -0.17040267     0.20270274    -0.50461457
C     -1.49760904    -0.50163047    -0.35085571
C     -1.89517418    -1.62920761    -1.30297795
C     -1.53571202    -1.92078864     0.11566553
C     -0.41767334    -2.76496478     0.71901256
C     -1.50741958    -3.18604489     1.72896919
O     -2.50386900    -2.37333741     1.06170357
H     -0.19927302     1.07518105     1.23503256
H     -0.28237517     1.09240627    -1.14426936
H      0.54764029    -0.45848154    -1.00167555
H     -2.32007384     0.11993729    -0.00082996
H     -2.94218364    -1.70657517    -1.57560421
H     -1.19855129    -1.91220200    -2.08715528
H     -0.03870847    -3.56768370     0.08351723
H      0.41215368    -2.19034220     1.13213167
H     -1.78327463    -4.24627680     1.72413165
H     -1.34635700    -2.85922459     2.76250147
      18
Molecule      14029 -1701.27292441   OCC1CC11COC1
O      0.21485478     0.52409851     0.90122171
C     -0.13771350     0.12771603    -0.41868805
C     -1.49057002    -0.52988244    -0.36444425
C     -1.83245839    -1.62932987    -1.34908272
C     -1.59741973    -1.95101660     0.09386027
C     -0.52056316    -2.82448744     0.73228914
O     -1.48411240    -3.35611146     1.66996970
C     -2.55264815    -2.55874861     1.11478836
H      1.03817567     1.01980311     0.85649249
H     -0.16697098     0.99369177    -1.09855114
H      0.59860827    -0.58296725    -0.82936172
H     -2.29968217     0.13409769    -0.06962534
H     -2.84797122    -1.67862986    -1.72920174
H     -1.07403392    -1.92531274    -2.06872321
H     -0.09379611    -3.61142169     0.09595353
H      0.28646008    -2.27903172     1.23668637
H     -2.97220477    -1.86174032     1.85240526
H     -3.36015274    -3.18212220     0.70691288
      19
Molecule      14030 -1772.36723722   OCC1NC11CCC1
O      0.06530939     1.27967194    -0.59156239
C      0.05829305     0.15256055     0.26831250
C     -1.31578520    -0.47008804     0.33874383
N     -1.74435139    -1.09964597    -0.93590911
C     -1.55866006    -1.92904217     0.25180390
C     -0.56474281    -3.09122108     0.38160724
C     -1.50452310    -3.70084619     1.46410130
C     -2.62712457    -2.71361951     1.02480959
H     -0.29324794     0.96462792    -1.43037302
H      0.78704484    -0.60331019    -0.06090359
H      0.37045936     0.51148645     1.25497571
H     -2.06103270     0.12058477     0.87032323
H     -2.73572792    -0.93737207    -1.09760930
H     -0.52803298    -3.69013325    -0.53298383
H      0.45765533    -2.85339012     0.68388470
H     -1.72836265    -4.76542608     1.37759965
H     -1.15310882    -3.49953631     2.47865198
H     -3.17148605    -2.18245600     1.81028762
H     -3.35242920    -3.18643003     0.35380537
      17
Molecule      14031 -1580.14916418   OCC1NC11COC1
O      0.06845896     1.28899594    -0.58871685
C      0.05455083     0.14859148     0.25030663
C     -1.32406723    -0.46530496     0.31944745
N     -1.74917954    -1.12066704    -0.94444380
C     -1.55448862    -1.92163012     0.25547434
C     -0.61166175    -3.11575466     0.37501098
O     -1.61450249    -3.84623096     1.11969768
C     -2.57668523    -2.77885059     0.99807662
H     -0.26904327     0.99239675    -1.44250301
H      0.77456793    -0.61060040    -0.09266113
H      0.37350619     0.48693938     1.24169698
H     -2.07078060     0.13091025     0.84242467
H     -2.74105630    -0.96952326    -1.11406123
H     -0.36422788    -3.59877277    -0.57810097
H      0.30390260    -2.96636441     0.95989830
H     -2.91078037    -2.40656138     1.97495023
H     -3.45373697    -3.07719804     0.40622941
      18
Molecule      14032 -1710.83177616   OCC1OC11CCC1
O      0.12322821     1.27995124    -0.21961258
C      0.09338085     0.00098061     0.39179463
C     -1.30668722    -0.55578868     0.42122737
O     -1.82019488    -0.93861960    -0.87570692
C     -1.62958571    -1.94942710     0.09924980
C     -0.70463536    -3.16368598    -0.04636539
C     -1.67953646    -3.93542721     0.89389831
C     -2.74747383    -2.82068176     0.67806894
H     -0.27673303     1.17468119    -1.09066688
H      0.76036166    -0.70665598    -0.12235911
H      0.46753552     0.13760419     1.41258845
H     -2.01948378     0.01481529     1.01943846
H     -0.72200578    -3.54803629    -1.07047440
H      0.33500140    -3.06025750     0.27226346
H     -1.95704599    -4.94513719     0.58825102
H     -1.31861210    -3.96776455     1.92427649
H     -3.28097681    -2.44445306     1.55405549
H     -3.47642938    -3.08638419    -0.09322845
      16
Molecule      14033 -1517.91152002   OCC1OC11COC1
O      0.06588356     1.31014072    -0.56458418
C      0.07312350     0.14500320     0.23964580
C     -1.30701195    -0.44914553     0.35998995
O     -1.78709127    -1.10419675    -0.84146260
C     -1.55475386    -1.88809267     0.30799851
C     -0.62741954    -3.09948707     0.37523358
O     -1.63628934    -3.83667283     1.10018372
C     -2.59982186    -2.76452185     0.99085854
H     -0.29498373     1.05510395    -1.42143514
H      0.76579561    -0.61534198    -0.15265445
H      0.43554259     0.45241708     1.22672320
H     -2.05300121     0.19139528     0.83262580
H     -0.40183796    -3.54469389    -0.60207879
H      0.29900839    -2.98969262     0.95143150
H     -2.96380525    -2.43179698     1.97008243
H     -3.45116774    -3.02740312     0.35039962
      20
Molecule      14034 -1966.75210045   C1CC2(C1)CC=CC2
C      0.16264287     1.35855546    -0.58226539
C      1.42268651     1.61536590     0.28520492
C      1.31612762     0.15148751     0.82361647
C     -0.15335411     0.13189223     0.31444330
C      2.28641006    -0.81568795     0.09120590
C      3.37425173    -1.05551147     1.11048761
C      3.00849495    -0.65285861     2.32648096
C      1.61567063    -0.07002958     2.32343291
H     -0.58457304     2.15385225    -0.63239278
H      0.41874663     1.06295060    -1.60347011
H      2.34907877     1.89538909    -0.22398217
H      1.22641820     2.34730804     1.07518853
H     -0.85824306     0.38462480     1.11322525
H     -0.49977654    -0.78349432    -0.17442286
H      1.78823215    -1.76267219    -0.16731686
H      2.65958359    -0.40005651    -0.85266181
H      4.31339194    -1.53885032     0.86387864
H      3.60280633    -0.75560520     3.22793553
H      1.52976600     0.85903081     2.90018676
H      0.89944818    -0.77561657     2.77277532
      17
Molecule      14035 -1676.56160152   C1CC2(C1)CN=CO2
C      0.04220897     1.33597192    -0.48354145
C      1.38153935     1.68114361     0.22613004
C      1.42850549     0.22671753     0.75087842
C     -0.08082165     0.09162369     0.44006188
C      2.40083291    -0.76196553     0.05135311
N      3.20521623    -1.35668655     1.13087170
C      2.78055076    -0.82259912     2.19765789
O      1.78159334     0.08994244     2.14829283
H     -0.75576651     2.07774142    -0.42683932
H      0.18799762     1.06083777    -1.53123502
H      2.22319202     2.01708896    -0.38521782
H      1.23751790     2.38122099     1.05301695
H     -0.67513325     0.30225819     1.33282155
H     -0.41603600    -0.85163437     0.00088080
H      1.86912938    -1.55136283    -0.49183738
H      3.05873643    -0.25828012    -0.66584848
H      3.15137592    -1.02930965     3.19574193
      18
Molecule      14036 -1782.01394028   C1CC2(CC=CC2)O1
C     -0.16011500     1.09921500    -0.28326409
C      1.25644817     1.61946719     0.01768510
C      1.45302595     0.27693948     0.75998015
C      2.48733876    -0.73588621     0.21658564
C      2.87867548    -1.53771496     1.43237692
C      2.43482830    -0.98033582     2.55800346
C      1.66939248     0.29128285     2.29095255
O      0.09195663    -0.12909726     0.42435329
H     -0.98345481     1.66973909     0.16433751
H     -0.38959822     0.92397657    -1.34173575
H      1.89944434     1.76392699    -0.85284068
H      1.30684081     2.50811847     0.65005153
H      2.03752750    -1.33509355    -0.58249337
H      3.35631573    -0.22069021    -0.21780521
H      3.47060556    -2.44401713     1.37088487
H      2.60804881    -1.36082646     3.55838721
H      2.24450875     1.17550619     2.60181212
H      0.70248118     0.34144449     2.80327393
      18
Molecule      14037 -1776.72278044   C1OCC11CC=CC1
C      0.30754777     1.60046799     0.01530068
O      1.62045974     1.25246637     0.49503393
C      1.32173656    -0.15453339     0.42367886
C     -0.11454278     0.11834443    -0.09833691
C     -1.26573938    -0.38593095     0.80427445
C     -1.82699142    -1.55923665     0.03804210
C     -1.37748875    -1.59115870    -1.21544019
C     -0.43843537    -0.44468543    -1.50273890
H     -0.25324832     2.19632605     0.74813841
H      0.34962708     2.15351194    -0.93283606
H      1.98749088    -0.68039245    -0.27366446
H      1.38445953    -0.63764669     1.40790934
H     -0.91746393    -0.64670688     1.81073805
H     -2.03310107     0.39131581     0.94027237
H     -2.54128642    -2.25224625     0.46840834
H     -1.66697408    -2.31433622    -1.96969970
H     -0.93207337     0.31312027    -2.13003731
H      0.46552475    -0.74493457    -2.04585545
      15
Molecule      14038 -1484.40565192   C1OCC11CN=CO1
C      0.11349242     1.59208711    -0.01253288
O      1.47147248     1.46868480     0.45410650
C      1.42308356     0.03085625     0.36808596
C     -0.06650310     0.06125309    -0.02723865
C     -1.13334685    -0.61621178     0.86467446
N     -1.90608680    -1.48437540    -0.03691577
C     -1.38721094    -1.32762117    -1.18023106
O     -0.33516699    -0.48303284    -1.33545520
H     -0.52000667     2.14329515     0.69370520
H      0.04866084     2.05179276    -1.00598072
H      2.07789392    -0.36736274    -0.41620685
H      1.65590255    -0.45071432     1.32610961
H     -0.68221474    -1.21395698     1.66431781
H     -1.79670393     0.11450584     1.34034305
H     -1.70520808    -1.81726074    -2.09370713
      20
Molecule      14039 -1967.51201442   C1CC2(C1)CCC=C2
C      0.11203326     1.72151820    -0.10048472
C      1.61889197     1.43173164     0.11869049
C      1.24738599    -0.01927248     0.59357302
C     -0.14775542     0.19332041    -0.07637681
C      2.11506629    -1.22221941     0.15233172
C      2.87315067    -1.70854992     1.41492855
C      2.09720209    -1.06638354     2.53986002
C      1.22499881    -0.16396286     2.09457939
H     -0.33709914     2.22767148     0.75879487
H     -0.17074000     2.26664741    -1.00398288
H      2.17155348     1.40675955    -0.82580288
H      2.16386549     2.06344011     0.82523349
H     -1.02201567    -0.17230014     0.46981577
H     -0.16676105    -0.23167944    -1.08518741
H      1.45391151    -2.01969640    -0.20548824
H      2.78471489    -0.96885511    -0.67477958
H      2.90567976    -2.80175583     1.48960163
H      3.91970545    -1.37300187     1.42404686
H      2.27217451    -1.30484648     3.58364433
H      0.58061895     0.44563310     2.72074635
      17
Molecule      14040 -1674.49521284   C1CC2(C1)COC=N2
C      0.16309007     1.45421833    -0.49281154
C      1.43975557     1.57961198     0.38110688
C      1.29202988     0.08161414     0.77934047
C     -0.17604986     0.14218638     0.26408155
C      2.23226862    -0.91574014     0.04776656
O      2.84065833    -1.68641028     1.11158988
C      2.31269897    -1.18575065     2.25225643
N      1.47323775    -0.23776583     2.20006504
H     -0.56374866     2.26631299    -0.43211198
H      0.39549358     1.27881087    -1.54713495
H      2.37356860     1.87017318    -0.10901223
H      1.28464848     2.21626333     1.25512342
H     -0.85943242     0.30888185     1.09983799
H     -0.52997421    -0.71282890    -0.31930128
H      1.70241933    -1.60960248    -0.61172728
H      3.03264089    -0.42630811    -0.51524444
H      2.67210427    -1.66350218     3.15721760
      18
Molecule      14041 -1781.97001462   C1CC2(C1)OCC=C2
C      0.04888605     1.64242773    -0.14297632
C      1.57679387     1.41153134     0.00177075
C      1.27176243     0.02294006     0.64527520
C     -0.16394472     0.11609335     0.04079887
O      2.07089440    -1.06440562     0.19680000
C      2.62594143    -1.77702597     1.29890841
C      2.11931745    -1.05952912     2.51786642
C      1.35372234    -0.04208885     2.14224406
H     -0.36270804     2.22057186     0.68903645
H     -0.30229738     2.08621110    -1.07626144
H      2.06000005     1.26146938    -0.96715544
H      2.16201504     2.12458330     0.58803015
H     -0.99763779    -0.22679477     0.65886896
H     -0.18675323    -0.41053944    -0.91678277
H      2.30500986    -2.83013502     1.26517153
H      3.72542170    -1.77306604     1.23331965
H      2.36370759    -1.35744258     3.52950626
H      0.84338140     0.66308378     2.78631140
      18
Molecule      14042 -1782.74373379   C1CC2(CCC=C2)O1
C      0.16554421     1.54309849    -0.37056890
C      1.58414653     1.45210873     0.21423613
C      1.13748564     0.05758407     0.74571593
C      1.83887919    -1.21676471     0.22346140
C      2.53323931    -1.86540773     1.44593087
C      1.88251912    -1.16809010     2.61603320
C      1.12785106    -0.13911533     2.23577424
O     -0.18562368     0.25124160     0.16123682
H     -0.46740131     2.34109467     0.03705644
H      0.09832436     1.56767910    -1.46548017
H      2.39913144     1.42723686    -0.51153805
H      1.81899075     2.18263072     0.99063704
H      1.05127355    -1.87245592    -0.15959881
H      2.52472678    -1.01190306    -0.60265012
H      2.40465157    -2.95340840     1.48056772
H      3.61705519    -1.68770664     1.44244329
H      2.04982392    -1.47563482     3.64300214
H      0.57659372     0.52789632     2.88939487
      18
Molecule      14043 -1777.60631377   C1OCC11CCC=C1
C      0.04460712     1.53200237    -0.03926219
O      1.42794764     1.59047172     0.35369176
C      1.51288016     0.15677034     0.43645324
C      0.03540531    -0.01936187    -0.02847380
C     -0.96478774    -0.73278209     0.91336874
C     -1.34952257    -2.06229341     0.21336408
C     -0.89952984    -1.83854158    -1.20999914
C     -0.16071711    -0.73758432    -1.33529842
H     -0.61535755     2.00050300     0.70386326
H     -0.12823600     2.00388171    -1.01542305
H      2.27557747    -0.25067891    -0.23936303
H      1.72098774    -0.18769450     1.45878467
H     -0.55759704    -0.88119161     1.91727018
H     -1.85628349    -0.10538862     1.02134327
H     -0.83119896    -2.92588919     0.65234733
H     -2.42063944    -2.28072753     0.29117522
H     -1.13600967    -2.52701121    -2.01410787
H      0.30159338    -0.38803530    -2.25292382
      15
Molecule      14044 -1483.46376021   C1OCC11COC=N1
C      0.00412365     1.47044684    -0.14034036
O      1.33325664     1.60787990     0.39488652
C      1.50019011     0.18009320     0.46909842
C      0.05257885    -0.07204841    -0.01815766
C     -0.94176443    -0.77364144     0.93729983
O     -1.52523759    -1.82826946     0.13689481
C     -0.93558852    -1.71648790    -1.07399408
N     -0.07139443    -0.81057223    -1.27746008
H     -0.74754050     1.97487385     0.48171314
H     -0.07187693     1.82612518    -1.17405171
H      2.26600084    -0.19028986    -0.22169261
H      1.72591540    -0.15847597     1.48930199
H     -0.45838962    -1.23073038     1.80563414
H     -1.74790484    -0.11858649     1.28027041
H     -1.26757558    -2.44625872    -1.80404881
      16
Molecule      14045 -1590.59656933   C1OCC11OCC=C1
C     -0.05064149     1.46811006    -0.02314202
O      1.36410737     1.65904885     0.17027657
C      1.56867626     0.25438221     0.41613418
C      0.11971845    -0.07626216    -0.03718820
O     -0.67115932    -0.79513191     0.89200084
C     -1.32216637    -1.89421269     0.25505761
C     -0.88156518    -1.82547198    -1.17922403
C     -0.06347736    -0.79205401    -1.33960724
H     -0.64366245     1.80959708     0.83506302
H     -0.41379310     1.94538609    -0.94055665
H      2.39148883    -0.15725805    -0.17956113
H      1.72920103     0.03106364     1.47875534
H     -1.02754601    -2.83550242     0.74354512
H     -2.41273555    -1.79726312     0.36778304
H     -1.20414966    -2.52952035    -1.93537218
H      0.42368215    -0.47222461    -2.25174209
      22
Molecule      14046 -2099.21432928   C1CC2(C1)CCCC2
C      0.09104187     1.66784168    -0.04820944
C      1.60249049     1.47115367     0.24199229
C      1.30844362    -0.01974685     0.61713403
C     -0.06798439     0.12413027    -0.08986853
C      2.29478772    -1.09733199     0.14337042
C      3.32292440    -1.27863158     1.29528037
C      2.73056176    -0.50958411     2.50922831
C      1.25992740    -0.25650781     2.13519145
H     -0.43799419     2.11388801     0.79828714
H     -0.17680330     2.22387841    -0.94962559
H      2.20817212     1.55033644    -0.66624358
H      2.05466245     2.10222846     1.01305305
H     -0.93319451    -0.31164097     0.41914166
H     -0.04031122    -0.26248985    -1.11381454
H      1.74586938    -2.03258114    -0.02317249
H      2.76429417    -0.83589815    -0.81019701
H      3.46443275    -2.33841233     1.52654616
H      4.30754882    -0.88703649     1.02475698
H      2.84027500    -1.05395698     3.45127811
H      3.24810390     0.44772167     2.63627884
H      0.81051263     0.57370411     2.68993825
H      0.65566433    -1.15030207     2.34192528
      20
Molecule      14047 -1915.12062134   C1CC2(C1)CCCO2
C      0.20579958     1.41507186    -0.51165245
C      1.44048340     1.57314856     0.41601773
C      1.28654907     0.07205072     0.80698685
C     -0.16407720     0.12256153     0.26722292
C      2.24968220    -0.89037840     0.09843047
C      3.35418230    -1.06813789     1.14805568
C      2.53532101    -1.06122165     2.44356429
O      1.40872870    -0.22091844     2.19402314
H     -0.52592163     2.22499736    -0.51021474
H      0.48838903     1.20635468    -1.54708102
H      2.38836839     1.89301744    -0.02714570
H      1.21984095     2.20356919     1.28123766
H     -0.85849398     0.32788952     1.08605872
H     -0.52362844    -0.74252604    -0.29723938
H      1.74780488    -1.84708022    -0.09007018
H      2.60960632    -0.50541387    -0.85865584
H      3.94000189    -1.98144373     1.01905665
H      4.04357258    -0.21722461     1.12678559
H      2.19044819    -2.07470806     2.69870792
H      3.08824122    -0.66795612     3.30365720
      20
Molecule      14048 -1909.34816173   C1CC2(C1)CCOC2
C      0.09692896     1.66713681    -0.13320042
C      1.61605712     1.44380393     0.09718172
C      1.29532577     0.00725182     0.61255203
C     -0.11240543     0.13082870    -0.02892804
C      2.23754108    -1.14333524     0.23528791
C      3.20997536    -1.22661538     1.43590063
O      2.67389253    -0.38735686     2.46269032
C      1.32297647    -0.10419354     2.13927695
H     -0.37412823     2.20353536     0.69492376
H     -0.20128060     2.14932132    -1.06663507
H      2.17266460     1.42210076    -0.84502030
H      2.13403794     2.11302880     0.78943787
H     -0.95867062    -0.22816214     0.56509424
H     -0.15617977    -0.34707229    -1.01230612
H      1.66721609    -2.07356028     0.13427530
H      2.75233637    -0.97042838    -0.71350956
H      3.31028244    -2.25751593     1.80310477
H      4.21303019    -0.85768829     1.19572726
H      1.03753087     0.81424869     2.66156809
H      0.65096815    -0.91469061     2.47478713
      18
Molecule      14049 -1726.96818215   C1CC2(C1)COCO2
C      0.14357258     1.41575175    -0.49942610
C      1.40291173     1.62555683     0.38590373
C      1.31273977     0.12991606     0.79105034
C     -0.15404901     0.11447339     0.29818720
C      2.28356679    -0.82407361     0.07872565
O      3.31686854    -1.00597204     1.03437807
C      2.64122420    -1.04357447     2.26451528
O      1.53710244    -0.16167001     2.16515411
H     -0.61700405     2.19781643    -0.47679486
H      0.39781462     1.21060463    -1.54292340
H      2.32741356     1.96813354    -0.08623381
H      1.18878796     2.25652589     1.25220217
H     -0.83394003     0.29465107     1.13448101
H     -0.49331046    -0.76839245    -0.25165357
H      1.78767255    -1.78152431    -0.15117285
H      2.72204973    -0.41812925    -0.83492879
H      2.27943603    -2.06387268     2.48683186
H      3.32397949    -0.70876743     3.05254459
      20
Molecule      14050 -1914.98194175   C1CC2(CCCC2)O1
C     -0.01539168     1.23944527    -0.35942315
C      1.40223904     1.54635916     0.15617558
C      1.32981427     0.14613429     0.80342394
C      2.21635185    -0.97415143     0.25430431
C      1.91253094    -2.14014095     1.20512492
C      1.87097447    -1.47043892     2.59909180
C      1.43805596    -0.00048128     2.33249164
O     -0.05038037    -0.01644922     0.34330946
H     -0.80987946     1.91798720    -0.02622051
H     -0.10081678     1.10611742    -1.44573264
H      2.17554768     1.67260132    -0.60436983
H      1.46185348     2.37166869     0.86882190
H      2.00458296    -1.18487953    -0.79737194
H      3.26997822    -0.67377528     0.33797419
H      0.92907817    -2.55252075     0.95576754
H      2.63927081    -2.95454165     1.14374784
H      1.19389983    -1.98691250     3.28395267
H      2.86439630    -1.49481893     3.05909960
H      2.17775258     0.70674015     2.72259341
H      0.47617087     0.24973433     2.78667866
      18
Molecule      14051 -1724.09356127   C1CC2(CCOC2)O1
C      0.00617285     1.30322977    -0.33741983
C      1.44466255     1.52733329     0.16362961
C      1.30979674     0.11699153     0.77731800
C      2.15247689    -1.03453530     0.21767112
C      1.97806523    -2.09377712     1.30573952
O      2.02393433    -1.35943689     2.52609761
C      1.44998112    -0.07617160     2.29937651
O     -0.07928967     0.03562272     0.34320856
H     -0.74927540     2.01162363     0.02155032
H     -0.09959065     1.19377177    -1.42407128
H      2.21406773     1.63403084    -0.60326203
H      1.55488724     2.33037674     0.89547741
H      1.80874867    -1.34322220    -0.77164082
H      3.20334655    -0.72933071     0.15553584
H      1.01185948    -2.60989934     1.19153386
H      2.77248622    -2.84412874     1.33552791
H      2.10587093     0.67869752     2.75008656
H      0.45549584     0.00029936     2.75888915
      20
Molecule      14052 -1909.11096315   C1OCC11CCCC1
C     -0.11246590     1.43602204    -0.12932814
O      1.15025141     1.68958673     0.51488067
C      1.47325914     0.28458375     0.52870322
C      0.08511518    -0.10053464    -0.02565284
C     -0.88629665    -0.81247785     0.92355767
C     -2.07416205    -1.15543764     0.01287059
C     -1.41375393    -1.59155971    -1.31844648
C     -0.00644207    -0.92448359    -1.32405756
H     -0.95488926     1.85890765     0.43402139
H     -0.13489600     1.83296015    -1.15400217
H      2.31848223     0.05237292    -0.13447117
H      1.70595966    -0.07513085     1.53946557
H     -0.41943563    -1.73308582     1.29973666
H     -1.15599253    -0.20453994     1.79269499
H     -2.73405794    -1.91958459     0.43243335
H     -2.68477593    -0.25793703    -0.14447936
H     -1.31750264    -2.68079988    -1.35917178
H     -2.01422909    -1.29953998    -2.18398218
H      0.16303689    -0.30302179    -2.20839307
H      0.77836449    -1.68934012    -1.32692365
      18
Molecule      14053 -1723.74341099   C1OCC11CCCO1
C     -0.01735366     1.48786261    -0.14604702
O      1.23503747     1.61261928     0.55683897
C      1.46063321     0.18943226     0.49608243
C      0.02394520    -0.05683481    -0.01373492
C     -0.97395023    -0.71299144     0.94615083
C     -2.03823116    -1.25913849    -0.01457852
C     -1.16937171    -1.68859542    -1.20007265
O     -0.07604135    -0.76788123    -1.23554346
H     -0.83179890     2.02220560     0.35860461
H      0.05550522     1.82013228    -1.18955117
H      2.22581446    -0.08267235    -0.24217271
H      1.72340659    -0.23053156     1.47464030
H     -0.48419990    -1.53728551     1.47837592
H     -1.36045436    -0.01669854     1.69330152
H     -2.62597945    -2.07982948     0.40305364
H     -2.72936056    -0.46433803    -0.31557547
H     -0.78822764    -2.71135873    -1.06133242
H     -1.68884050    -1.64787440    -2.16257083
      18
Molecule      14054 -1718.60285342   C1OCC11CCOC1
C     -0.05847534     1.50441943    -0.08886111
O      1.35159471     1.65199771     0.17268240
C      1.48996511     0.24362381     0.44405559
C      0.04146282    -0.03832089    -0.00570875
C     -0.94128627    -0.79355844     0.91066171
C     -1.84337628    -1.57989956    -0.07657137
O     -1.50797158    -1.11925700    -1.38169242
C     -0.13606193    -0.77531635    -1.33720749
H     -0.66886355     1.96592724     0.69983786
H     -0.34919700     1.92598616    -1.05891825
H      2.28343035    -0.21805898    -0.15860442
H      1.69145428     0.04668446     1.50610473
H     -0.40954546    -1.47207529     1.58470071
H     -1.51551893    -0.10260932     1.53315873
H     -1.65629688    -2.66157031     0.00470115
H     -2.91236692    -1.40751612     0.07221603
H      0.09587390    -0.16779012    -2.21603597
H      0.50263753    -1.67716330    -1.35870163
      16
Molecule      14055 -1535.08708170   C1OCC11COCO1
C      0.05151650     1.53184858    -0.13806592
O      1.31412840     1.56587622     0.55914902
C      1.44783808     0.13270567     0.48540274
C      0.00273443    -0.00948375    -0.03712171
C     -1.03649995    -0.65727445     0.89027059
O     -2.00213826    -1.17526399    -0.01070361
C     -1.24486270    -1.61377082    -1.10606839
O     -0.17586227    -0.69364806    -1.26353967
H     -0.72829816     2.09931275     0.38330169
H      0.13656742     1.88208359    -1.17424704
H      2.20128306    -0.18400748    -0.24665422
H      1.67201722    -0.31425545     1.46233511
H     -0.57290730    -1.46488101     1.48012279
H     -1.52689224     0.04357839     1.56778784
H     -0.83940930    -2.62611409    -0.92912379
H     -1.87314778    -1.60906733    -2.00149440
      22
Molecule      14056 -2081.81035416   CC1C(C)C11CCC1
C      0.02866956     0.73644770    -2.20197192
C      0.07067229    -0.34652626    -1.14477745
C      1.28516031    -0.59903907    -0.26758390
C      2.56698162     0.19662112    -0.38572841
C      0.02523194    -0.01430405     0.32208457
C     -0.11045063     1.36670978     0.98715728
C     -0.72035489     0.65893545     2.23353164
C     -0.83771322    -0.66101531     1.41573556
H      0.52890700     1.65209025    -1.87486986
H      0.51072259     0.40945148    -3.13029532
H     -1.00659530     1.00256494    -2.44431139
H     -0.47733772    -1.24517024    -1.42420109
H      1.45066644    -1.64722923    -0.02274966
H      2.38208462     1.25210912    -0.60227895
H      3.14289270     0.15163140     0.54589127
H      3.20430764    -0.19599333    -1.18617392
H      0.81065447     1.93220725     1.15414432
H     -0.82401938     2.02172901     0.47622460
H     -0.00754779     0.57890694     3.05794778
H     -1.65144156     1.07620908     2.62327137
H     -1.86164161    -0.86839993     1.08645867
H     -0.43853341    -1.56515291     1.88542954
      20
Molecule      14057 -1893.88256336   CC1C(C)C11CCO1
C     -0.00075867     0.81547130    -2.18089849
C      0.02364491    -0.27968903    -1.13639567
C      1.27033570    -0.62942700    -0.31390971
C      2.59436324     0.08745067    -0.46881174
C      0.08574999     0.02181346     0.32811615
C     -0.02481143     1.35530307     1.06273000
C     -0.90055735     0.55266060     2.04884836
O     -0.73527469    -0.66124621     1.28213794
H      0.56699595     1.69646517    -1.86743296
H      0.42516338     0.47157641    -3.13008560
H     -1.02780411     1.14245137    -2.37843629
H     -0.59371580    -1.14244260    -1.37671840
H      1.35825392    -1.69003320    -0.08892575
H      2.46538350     1.16389725    -0.61504104
H      3.21742339    -0.04845479     0.42230270
H      3.15744302    -0.29494346    -1.32750008
H      0.90823455     1.74521168     1.47487059
H     -0.53906244     2.15122591     0.52003676
H     -0.50039954     0.44964462     3.06410776
H     -1.95204514     0.85688178     2.10640745
      20
Molecule      14058 -1890.96464433   CC1C(C)C11COC1
C     -0.07857346     0.81267723    -2.09198007
C      0.03585607    -0.31773396    -1.09136722
C      1.32131093    -0.63795449    -0.34418694
C      2.60359680     0.14451579    -0.53294795
C      0.14412864    -0.05376465     0.38345076
C      0.04216813     1.27541411     1.12852366
O     -0.72520234     0.64993232     2.18069755
C     -0.66947541    -0.63995715     1.53197436
H      0.48939670     1.69564141    -1.78585472
H      0.29049297     0.50852465    -3.07757761
H     -1.12257372     1.12310900    -2.21073543
H     -0.56016154    -1.19066718    -1.35266828
H      1.48311162    -1.69967011    -0.16499844
H      2.42016292     1.21465682    -0.66363284
H      3.26019084     0.03134369     0.33681296
H      3.15562785    -0.20524563    -1.41218050
H      0.98541426     1.69463710     1.50407406
H     -0.52485240     2.07084572     0.62625238
H     -1.67021473    -1.01266641     1.27318956
H     -0.15824842    -1.38933136     2.15201123
      20
Molecule      14059 -1894.74099631   CC1C(O)C11CCC1
C     -0.07035678     1.54330737    -0.29700658
C      0.02258909     0.04235006    -0.12888243
C      1.35988063    -0.65160661    -0.08385650
O      2.49488667     0.15791729    -0.20533314
C      0.51345061    -0.56615725     1.16139465
C      0.94825747     0.14118652     2.45135527
C      0.66445686    -1.18536911     3.21904204
C     -0.04665794    -1.75399656     1.95428206
H      0.79520208     2.04225946     0.14332269
H     -0.10384614     1.81668164    -1.35702819
H     -0.97551815     1.93675463     0.17867224
H     -0.76182566    -0.51984951    -0.63256639
H      1.44162279    -1.62475550    -0.57206579
H      3.17810701    -0.19609249     0.37373994
H      1.97496388     0.51838073     2.47741385
H      0.28118244     0.95802427     2.74438580
H      1.57923033    -1.73009147     3.46633249
H      0.05845811    -1.10426801     4.12390297
H     -1.13853841    -1.73616789     2.03684445
H      0.25581430    -2.75298214     1.62484002
      18
Molecule      14060 -1706.13549529   CC1C(O)C11CCO1
C      0.02354806     1.61104607    -0.16407511
C      0.03856929     0.10439944    -0.03190484
C      1.35039188    -0.68738097    -0.06639030
O      2.57947113    -0.01890687    -0.10031843
C      0.57641094    -0.55928213     1.20094947
C      1.05269040     0.03559733     2.51894051
C      0.39627821    -1.22269297     3.12963137
O     -0.06354545    -1.66925082     1.83014168
H      0.94105951     2.04837094     0.23878096
H     -0.05751336     1.91644225    -1.21348366
H     -0.82527621     2.04837523     0.37245482
H     -0.79868818    -0.41827518    -0.48955141
H      1.32600145    -1.65750286    -0.56350960
H      2.71529245     0.31662276    -0.99303800
H      2.13506090     0.11581386     2.62295203
H      0.58726473     0.98251400     2.79986043
H      1.08908449    -1.94160602     3.58174700
H     -0.44056217    -1.04702588     3.81427851
      18
Molecule      14061 -1703.50434809   CC1C(O)C11COC1
C     -0.04397728     1.55628664    -0.05555504
C      0.04503212     0.04637518    -0.01908011
C      1.38786588    -0.65969366    -0.11704001
O      2.57219035     0.08521579    -0.11654566
C      0.63655780    -0.66229772     1.17099966
C      1.11565603    -0.08374241     2.49740380
O      0.62152726    -1.24760212     3.20220571
C      0.11649971    -1.83958545     1.98619212
H      0.86630883     2.01154101     0.34315939
H     -0.17761284     1.91804716    -1.08123856
H     -0.89165903     1.91935481     0.53497976
H     -0.77929145    -0.47422508    -0.50374945
H      1.43174004    -1.59203233    -0.68256562
H      2.68989639     0.46616271    -0.99330779
H      2.20069113     0.03414517     2.59500515
H      0.61881246     0.83659503     2.83160038
H     -0.97576134    -1.95757045     2.00966561
H      0.57823121    -2.81408071     1.77688330
      19
Molecule      14062 -1763.03742643   CC1N(C)C11COC1
C     -0.09914608     1.58682169     0.26194319
C      0.02041247     0.08226075     0.14868254
N      1.26596549    -0.60684936    -0.22622488
C      2.47562825     0.15034046    -0.51455052
C      0.79888910    -0.70916496     1.13609235
C      1.46495152    -0.24227610     2.43445200
O      1.09237020    -1.47564819     3.08283320
C      0.49497632    -2.00691840     1.87670065
H      0.73299713     2.03815365     0.80753762
H     -0.14849117     2.05428006    -0.72752796
H     -1.02044929     1.84496057     0.79470445
H     -0.85767330    -0.39210296    -0.29097728
H      2.64396150     1.02715010     0.12801595
H      3.33893193    -0.51396377    -0.40625324
H      2.44451812     0.49155340    -1.55386224
H      2.55496333    -0.11273354     2.38869160
H      1.02371519     0.63294489     2.92885933
H     -0.56417669    -2.25640017     2.01800093
H      1.03072405    -2.88641636     1.49733517
      18
Molecule      14063 -1706.67703596   OC1C(O)C11CCC1
O      0.06774664     1.38541841    -0.01540364
C      0.03181727    -0.00915434    -0.02902429
C     -0.45761659    -0.71172987     1.21853229
O     -0.91651050     0.12914634     2.25162198
C     -1.30269712    -0.71892093    -0.02052950
C     -2.64409156    -0.01137116    -0.23949735
C     -2.96667837    -1.06921650    -1.33893003
C     -1.73140703    -1.90761761    -0.88910599
H     -0.37218728     1.65206024     0.80408921
H      0.85506822    -0.43111970    -0.59962793
H      0.00415613    -1.64248145     1.54691247
H     -0.16853733     0.31830555     2.82978028
H     -3.30819609    -0.06381749     0.62746963
H     -2.57372233     1.02894867    -0.56685519
H     -3.93713102    -1.56406458    -1.26438657
H     -2.85914661    -0.67044838    -2.35016499
H     -1.03390712    -2.21391722    -1.67429988
H     -2.00311304    -2.79168082    -0.30289381
      16
Molecule      14064 -1516.55296202   OC1C(O)C11CCO1
O      0.02911723     1.41718522     0.22794197
C      0.05523799     0.01991556     0.07018362
C     -0.53108077    -0.80646280     1.21164138
O     -0.98567642    -0.12656312     2.34370042
C     -1.28120006    -0.63751204    -0.07987002
C     -2.64054362     0.01165829    -0.27958163
C     -2.85957802    -1.15619739    -1.26921363
O     -1.52962681    -1.68054765    -1.01842318
H      0.86391074     1.68503407     0.62901454
H      0.88759429    -0.38776961    -0.50126201
H     -0.08279256    -1.76880671     1.44272873
H     -0.89387540     0.81506548     2.14227344
H     -3.27727519     0.01387477     0.60646008
H     -2.62004294     1.00797948    -0.72303765
H     -3.63477018    -1.87757956    -0.98915653
H     -2.98757728    -0.87392785    -2.31962236
      16
Molecule      14065 -1514.50539862   OC1C(O)C11COC1
O      0.08513171     1.38602217     0.01035072
C      0.05785416    -0.00799626    -0.00821025
C     -0.46188604    -0.72257165     1.22221911
O     -0.95515979     0.10406772     2.24833759
C     -1.27237792    -0.71340534    -0.03650659
C     -2.63378795    -0.07010925    -0.26164918
O     -3.03974756    -1.18419316    -1.09325438
C     -1.78337341    -1.86531065    -0.89241951
H     -0.35234563     1.65061577     0.83188480
H      0.89487490    -0.42718434    -0.56032714
H     -0.00756235    -1.65711628     1.54964617
H     -0.23383243     0.27301833     2.86524025
H     -3.26614568     0.03263249     0.62805536
H     -2.61643253     0.87736152    -0.81366720
H     -1.24913282    -2.03564057    -1.83660665
H     -1.91303786    -2.82481770    -0.37292638
      18
Molecule      14066 -1787.26933209   CC1CC11CCC1=O
C     -0.03347409     1.48177049    -0.16964525
C      0.08592951    -0.01977486    -0.04923365
C      1.41495427    -0.69877762    -0.13061924
C      0.69421445    -0.63616300     1.20082525
C      1.10599281     0.02066576     2.53119866
C      0.49990876    -1.20131129     3.29866493
C      0.12597991    -1.81535367     1.93225765
O     -0.40747285    -2.83248050     1.58380154
H      0.83736655     1.98684126     0.26025854
H     -0.10588866     1.78133233    -1.22077052
H     -0.92536398     1.85516661     0.34502552
H     -0.75454798    -0.58505184    -0.44507035
H      1.47901852    -1.67394388    -0.60226248
H      2.30040339    -0.07810258    -0.23158678
H      2.18290137     0.14341285     2.66692702
H      0.61492953     0.97293860     2.74493931
H      1.20992849    -1.80222748     3.87353923
H     -0.36184357    -0.98172810     3.93512623
      17
Molecule      14067 -1678.21257894   CC1CC11CNC1=O
C     -0.06653836     1.52932065    -0.04027474
C      0.01901512     0.02035533     0.01186049
C      1.32943447    -0.68551731    -0.22275432
C      0.71894076    -0.67038577     1.15061358
C      1.25682012    -0.11647843     2.48337397
N      0.72462816    -1.34201693     3.09548107
C      0.20901749    -1.87128776     1.93031639
O     -0.39863002    -2.87820692     1.67809880
H      0.85112166     1.99337315     0.33636002
H     -0.21454103     1.87602961    -1.06858901
H     -0.90196511     1.90390385     0.56113058
H     -0.86405580    -0.50378872    -0.34578709
H      1.32671911    -1.63192718    -0.75324794
H      2.21209914    -0.07368187    -0.38353121
H      2.34542854    -0.01934827     2.55249372
H      0.77975608     0.80418893     2.83671622
H      0.67402295    -1.64883664     4.05433668
      17
Molecule      14068 -1663.75664330   CC1CC11COC1=N
C     -0.08378218     1.49037760    -0.07458390
C      0.04172230    -0.01540136    -0.01952662
C      1.37827736    -0.68431990    -0.19514808
C      0.71410671    -0.67820683     1.15509372
C      1.16998181    -0.11613457     2.49770006
O      0.64537686    -1.31940786     3.14998507
C      0.23212452    -1.84875210     1.93736160
N     -0.33991349    -2.93049255     1.66249483
H      0.80437990     1.97994341     0.33911442
H     -0.19820252     1.83355299    -1.10815953
H     -0.95346461     1.84058942     0.49166307
H     -0.81199522    -0.56682896    -0.40465583
H      1.42398735    -1.63655030    -0.71201503
H      2.25117358    -0.05034649    -0.31993295
H      2.24848950    -0.02771920     2.65450186
H      0.65511946     0.77841889     2.85909863
H     -0.51423628    -3.48862435     2.49884070
      16
Molecule      14069 -1615.05500590   CC1CC11COC1=O
C     -0.07152060     1.50945900    -0.08258675
C      0.04824866     0.00335941    -0.02703705
C      1.37732145    -0.67440827    -0.20302321
C      0.71858164    -0.65950616     1.15165551
C      1.17317306    -0.11250512     2.49753184
O      0.63319644    -1.31506703     3.14165608
C      0.21838760    -1.83711640     1.93206314
O     -0.33447941    -2.87105318     1.73127844
H      0.82122038     1.99614986     0.32413583
H     -0.19212250     1.85001198    -1.11615081
H     -0.93630705     1.86270347     0.48880270
H     -0.81022241    -0.54330673    -0.40902880
H      1.41719289    -1.62768722    -0.71875542
H      2.25577499    -0.04843692    -0.32673182
H      2.25099972    -0.03934204     2.66046747
H      0.66433561     0.78250890     2.86366078
      17
Molecule      14070 -1659.59562801   CC1CC11NCC1=O
C     -0.06259569     1.47012127    -0.10369834
C      0.07905686    -0.03247834    -0.05146133
C      1.43347604    -0.68354062    -0.12259903
C      0.67784544    -0.67846049     1.18252929
N      1.03027940     0.01914532     2.43605004
C      0.52804547    -1.13452332     3.25298777
C      0.11144054    -1.83833290     1.94379472
O     -0.43816149    -2.86221793     1.65627206
H      0.73813624     1.95822349     0.45907382
H     -0.02921290     1.83184096    -1.13687748
H     -1.01211875     1.78927521     0.33725073
H     -0.73700645    -0.60070429    -0.49138781
H      1.54458947    -1.63479252    -0.63277803
H      2.30057932    -0.03081401    -0.17620769
H      2.03447667     0.12768632     2.53630760
H      1.29110134    -1.67788593     3.82145091
H     -0.29491366    -0.86893637     3.92396785
      16
Molecule      14071 -1594.69106861   CC1CC11OCC1=O
C     -0.09221502     1.48000440    -0.05876713
C      0.07276375    -0.02279439    -0.05907277
C      1.44585086    -0.64867170    -0.12120445
C      0.65909708    -0.69510025     1.15800470
O      1.03397655     0.00716124     2.34933915
C      0.54220013    -1.05301747     3.20567695
C      0.14420346    -1.85405376     1.95186202
O     -0.35240401    -2.91496340     1.71582756
H      0.69486288     1.96022301     0.52860330
H     -0.05132266     1.87527790    -1.07897341
H     -1.05364436     1.76843025     0.37776303
H     -0.72522104    -0.58584123    -0.53736264
H      1.58621610    -1.57996837    -0.65981867
H      2.30105197     0.01994929    -0.11567098
H      1.33224379    -1.49896638     3.82008587
H     -0.29094116    -0.73151982     3.84099010
      17
Molecule      14072 -1664.49835949   CC1NC11CCC1=O
C     -0.04971846     1.47882360    -0.17327125
C      0.05066228    -0.01609356    -0.00528750
N      1.38437178    -0.60803395    -0.09330503
C      0.69789087    -0.62613335     1.19853496
C      1.15866091    -0.01419539     2.53192563
C      0.47872211    -1.20511645     3.28695924
C      0.17793095    -1.84435062     1.91431940
O     -0.23301908    -2.90815780     1.54077860
H      0.81973918     1.97644582     0.26355335
H     -0.09096263     1.74206769    -1.23547916
H     -0.95526239     1.86598318     0.30569692
H     -0.77440789    -0.59437403    -0.42022570
H      1.33946477    -1.54163451    -0.50043976
H      2.24490134     0.00813319     2.63947054
H      0.75713791     0.97502544     2.75943459
H      1.12313043    -1.80505050     3.93438178
H     -0.42598285    -0.94300307     3.84290384
      16
Molecule      14073 -1555.74281089   CC1NC11CNC1=O
C     -0.06579468     1.53623692    -0.06649751
C     -0.01396921     0.03340656     0.05237087
N      1.29570941    -0.60600255    -0.16995773
C      0.69854446    -0.65187001     1.15468812
C      1.32253753    -0.15877273     2.47464872
N      0.77806720    -1.39014894     3.07072519
C      0.24783609    -1.90001145     1.90648864
O     -0.31492455    -2.92475094     1.62240284
H      0.85350791     1.98614983     0.31762701
H     -0.17540307     1.83597088    -1.11389830
H     -0.91592043     1.94223186     0.49192095
H     -0.88751503    -0.49849785    -0.32282665
H      1.18549351    -1.51373981    -0.61924877
H      2.41521585    -0.10799987     2.46397895
H      0.90417693     0.76362266     2.88944983
H      0.83473838    -1.76770727     4.00344031
      16
Molecule      14074 -1541.32640835   CC1NC11COC1=N
C     -0.07766637     1.49648488    -0.12054313
C      0.00583259    -0.00311332     0.01811422
N      1.34102091    -0.60889317    -0.11776076
C      0.67280670    -0.65074183     1.17338304
C      1.19082481    -0.13904993     2.51416717
O      0.65889400    -1.35535660     3.14485202
C      0.23068328    -1.85892761     1.93029521
N     -0.30080549    -2.95018491     1.61679332
H      0.80569743     1.97465574     0.31114078
H     -0.13226565     1.78201911    -1.17603446
H     -0.96945977     1.88561537     0.38181867
H     -0.83224243    -0.56434834    -0.39198348
H      1.28253899    -1.52837342    -0.55201311
H      2.27735276    -0.08807481     2.61336391
H      0.71565636     0.75419850     2.92648781
H     -0.43596344    -3.55887055     2.42447181
      15
Molecule      14075 -1491.79394841   CC1NC11COC1=O
C     -0.07431448     1.51445925    -0.11992934
C      0.01796951     0.01438224     0.00653875
N      1.35196245    -0.58516478    -0.13347608
C      0.69128065    -0.63517713     1.16036632
C      1.19885169    -0.13837633     2.50756046
O      0.65135308    -1.35435387     3.12683214
C      0.22937464    -1.85440623     1.91472177
O     -0.28462452    -2.90160074     1.68190827
H      0.80992673     1.99385609     0.30818468
H     -0.13923532     1.80590111    -1.17306324
H     -0.96445456     1.89398917     0.39214131
H     -0.81983417    -0.54724317    -0.40446328
H      1.30376795    -1.49970945    -0.57901031
H      2.28386024    -0.09890462     2.61920571
H      0.72490022     0.75375328     2.92165771
      16
Molecule      14076 -1599.23925724   CC1OC11CCC1=O
C     -0.03388737     1.48709068    -0.15934979
C      0.04674262    -0.00666753     0.00291166
O      1.34230576    -0.60626697    -0.06826357
C      0.67902624    -0.64024293     1.17915371
C      1.16190402    -0.03095368     2.50768165
C      0.49638348    -1.21912677     3.27205420
C      0.20462140    -1.89045189     1.90911816
O     -0.19955709    -2.96168788     1.56545166
H      0.76528045     1.98682654     0.39338145
H      0.05802818     1.75910127    -1.21595771
H     -0.99948496     1.85906482     0.19955038
H     -0.72674251    -0.58710521    -0.50263869
H      2.25093996    -0.02351699     2.58885416
H      0.77946582     0.96388054     2.74264436
H      1.14559447    -1.80037853     3.93088518
H     -0.41492481    -0.96102361     3.81877507
      16
Molecule      14077 -1538.95505007   CC1OC11CNC1=N
C     -0.03743228     1.48010093    -0.16310240
C      0.03320202    -0.01372021     0.00946247
O      1.34083597    -0.61525253    -0.02904384
C      0.63137018    -0.64747570     1.18628514
C      1.12019103    -0.06884414     2.52975107
N      0.75586946    -1.37457129     3.11788634
C      0.20591892    -1.89230907     1.93865910
N     -0.42121238    -2.93058264     1.58724149
H      0.74492975     1.98072985     0.41331040
H      0.08859519     1.74930413    -1.21673936
H     -1.01246938     1.85655767     0.16458724
H     -0.72220135    -0.59664958    -0.51840901
H      2.18912484     0.15606792     2.58216977
H      0.53948309     0.78316700     2.90135026
H      0.39306202    -1.51782506     4.04895119
H     -0.58249347    -3.56611306     2.37026168
      15
Molecule      14078 -1490.82758383   CC1OC11CNC1=O
C     -0.04310117     1.54257979    -0.06718406
C     -0.03150080     0.04252949     0.05709660
O      1.23568239    -0.61968848    -0.11993195
C      0.64225545    -0.65684113     1.15330979
C      1.28010597    -0.15183024     2.46579770
N      0.79985306    -1.40597666     3.06010149
C      0.22976684    -1.92856087     1.91695872
O     -0.35659357    -2.94675368     1.67571562
H      0.81700233     1.98652906     0.44057297
H     -0.00949792     1.83827354    -1.12064300
H     -0.96048554     1.95349830     0.36761189
H     -0.85972441    -0.48477714    -0.41783311
H      2.36951834    -0.05759241     2.42814236
H      0.83718240     0.75339428     2.89395419
H      0.79035564    -1.72911077     4.01469305
      15
Molecule      14079 -1476.19092547   CC1OC11COC1=N
C     -0.05329551     1.50543732    -0.11655690
C     -0.00503173     0.00753726     0.02135671
O      1.28738911    -0.61901401    -0.08079289
C      0.63201585    -0.65798369     1.16141512
C      1.17266020    -0.14373246     2.49552430
O      0.67881516    -1.36751861     3.12918676
C      0.23777405    -1.89299857     1.92342814
N     -0.29512043    -2.98901047     1.64162637
H      0.76424409     1.97847754     0.43380361
H      0.03073375     1.79390894    -1.16903114
H     -1.00483161     1.89214820     0.26321254
H     -0.79290247    -0.55076417    -0.48477148
H      2.26116482    -0.07396142     2.55993557
H      0.69692847     0.74246200     2.92261674
H     -0.40197532    -3.58385828     2.46459316
      14
Molecule      14080 -1426.43444465   CC1OC11COC1=O
C     -0.04365180     1.52563523    -0.11849648
C     -0.00145544     0.02769076     0.01757317
O      1.28530595    -0.60692619    -0.09177586
C      0.64335032    -0.63846200     1.15516037
C      1.17812074    -0.13617649     2.49355614
O      0.66013696    -1.35272951     3.12309216
C      0.22776633    -1.88431296     1.92358704
O     -0.27996185    -2.93718430     1.72477894
H      0.78456638     1.99385787     0.41956452
H      0.02556789     1.81295985    -1.17223648
H     -0.98756988     1.91618123     0.27566698
H     -0.79635214    -0.52631278    -0.48242307
H      2.26602502    -0.08472044     2.57066836
H      0.70903780     0.75388670     2.91782204
      17
Molecule      14081 -1654.56676713   CN1CC11CCC1=O
C     -0.04767791     1.42519198    -0.22898515
N      0.11826350    -0.01298413    -0.06041206
C      1.47412924    -0.52438706    -0.05002137
C      0.66678487    -0.46823275     1.21032172
C      0.98044216     0.31000444     2.50784947
C      0.56909686    -0.94681076     3.33864109
C      0.15807782    -1.64409168     2.02141026
O     -0.34660469    -2.69429303     1.75160249
H      0.75696607     2.02330616     0.22794105
H     -0.07700577     1.64911677    -1.29942143
H     -1.00147597     1.73381192     0.20942369
H      1.62760275    -1.47898235    -0.54634239
H      2.29920688     0.18475445    -0.12358954
H      2.01601768     0.63167432     2.63053661
H      0.32431891     1.16847776     2.67157340
H      1.39136201    -1.45342141     3.85165174
H     -0.25042753    -0.80922582     4.04859044
      16
Molecule      14082 -1545.96684087   CN1CC11CNC1=O
C     -0.12539800     1.46678762    -0.06877009
N      0.03869926     0.02177469     0.01151946
C      1.38386385    -0.50935677    -0.17847065
C      0.73632359    -0.51191969     1.15837591
C      1.19254256     0.18111343     2.46485177
N      0.68477087    -1.00976618     3.15602762
C      0.28163658    -1.69324103     2.02402330
O     -0.19455625    -2.77969722     1.84717827
H      0.74283493     2.03416775     0.30578315
H     -0.28995203     1.74417804    -1.11406426
H     -1.00804855     1.76402341     0.50570072
H      1.45491689    -1.43183448    -0.74797490
H      2.20118573     0.19726993    -0.32507878
H      2.27222841     0.33575758     2.56121764
H      0.66260649     1.10449462     2.72073737
H      0.79670023    -1.31866009     4.10911664
      16
Molecule      14083 -1531.35026281   CN1CC11COC1=N
C     -0.13880285     1.41726521    -0.09157884
N      0.07626716    -0.02195205    -0.01500636
C      1.44553535    -0.49919063    -0.16089419
C      0.75837633    -0.52642697     1.15636011
C      1.12773562     0.16568010     2.47238840
O      0.70177942    -1.03444910     3.18886323
C      0.33177677    -1.67863026     2.01534078
N     -0.15339286    -2.81527368     1.82021574
H      0.69309165     2.01359862     0.31893792
H     -0.27335912     1.69590012    -1.14057051
H     -1.05322554     1.67678884     0.45025852
H      1.57047374    -1.42100483    -0.72138760
H      2.24023867     0.23773392    -0.28113057
H      2.18658149     0.37220104     2.64675378
H      0.51724344     1.02835762     2.75351450
H     -0.29571792    -3.31981126     2.69626320
      15
Molecule      14084 -1482.30851528   CN1CC11COC1=O
C     -0.13082997     1.43453813    -0.10368852
N      0.07988935    -0.00572154    -0.01816116
C      1.44279472    -0.49386043    -0.16384215
C      0.75785502    -0.50539510     1.15677656
C      1.13576034     0.17211309     2.47497361
O      0.69912709    -1.02844248     3.18656020
C      0.31272350    -1.66599781     2.02132322
O     -0.16438670    -2.74524680     1.90289017
H      0.70660099     2.02896517     0.29704918
H     -0.27174624     1.70439642    -1.15389773
H     -1.04054168     1.70003339     0.44266110
H      1.56198339    -1.41930754    -0.71972038
H      2.24450376     0.23522143    -0.28382252
H      2.19660943     0.36310004     2.64970322
H      0.53378508     1.03685367     2.76479770
      16
Molecule      14085 -1598.20010156   OC1CC11CCC1=O
O     -0.06820122     1.38118500    -0.01844397
C     -0.03993152    -0.00884560     0.07863218
C     -0.58068761    -0.68715179     1.29698702
C     -1.39304170    -0.68055188     0.01745909
C     -2.73625769    -0.01479684    -0.31697444
C     -3.04980989    -1.19187281    -1.30055043
C     -1.72007884    -1.84686779    -0.87025956
O     -1.16357922    -2.87825592    -1.12666969
H      0.61417646     1.73706478     0.56051045
H      0.76456220    -0.50328950    -0.46599644
H     -0.14821196    -1.63492167     1.60155174
H     -0.94695778    -0.05258929     2.09775666
H     -3.42799659     0.05236435     0.52551323
H     -2.64430558     0.96792808    -0.78143017
H     -3.93698020    -1.78947171    -1.07414545
H     -3.07604210    -0.92071477    -2.35973849
      15
Molecule      14086 -1489.22680718   OC1CC11CNC1=O
O     -0.18070226     1.42996973    -0.04139572
C     -0.06212627     0.03982009     0.02058260
C     -0.47753354    -0.68831018     1.27284944
C     -1.35459891    -0.71057753     0.04854272
C     -2.76957242    -0.15889905    -0.17844740
N     -3.01219862    -1.37833793    -0.96792186
C     -1.74057952    -1.89342543    -0.82701378
O     -1.19283446    -2.87614783    -1.25162268
H      0.55425546     1.81464705     0.44799603
H      0.74077887    -0.39298855    -0.57598840
H      0.03709479    -1.60622434     1.53787290
H     -0.81666184    -0.08039843     2.10542824
H     -3.39781197    -0.07597255     0.71381370
H     -2.80742702     0.77109072    -0.75288210
H     -3.76863137    -1.63691815    -1.58241830
      15
Molecule      14087 -1474.71627821   OC1CC11COC1=N
O     -0.13954607     1.38799867    -0.06124964
C     -0.04562089    -0.00076727     0.04238120
C     -0.53084451    -0.68631556     1.29142024
C     -1.35921707    -0.71918083     0.03260888
C     -2.73707129    -0.15437772    -0.27896183
O     -3.00640689    -1.34395827    -1.09791232
C     -1.76355057    -1.87951859    -0.80684610
N     -1.22402991    -2.95730241    -1.15334978
H      0.57277972     1.77679117     0.45740404
H      0.76834351    -0.46602146    -0.51227569
H     -0.05570141    -1.61287851     1.59527230
H     -0.89262754    -0.05244113     2.09461419
H     -3.44226246    -0.08943788     0.55342846
H     -2.75841417     0.75564831    -0.88170603
H     -1.83538163    -3.50709450    -1.75807012
      14
Molecule      14088 -1425.70590616   OC1CC11COC1=O
O     -0.01929755     1.36846979    -0.04725124
C      0.02920971    -0.02080447     0.05603224
C     -0.47907219    -0.69353853     1.30009774
C     -1.31126937    -0.69356211     0.04209442
C     -2.66985413    -0.09575628    -0.27766083
O     -2.96412914    -1.27590760    -1.10385529
C     -1.74385056    -1.84749633    -0.81373184
O     -1.31341640    -2.89269407    -1.18374918
H      0.71265797     1.73469755     0.46056136
H      0.82667370    -0.51258043    -0.50017436
H     -0.03606191    -1.63591921     1.60437164
H     -0.82331992    -0.05147568     2.10427145
H     -3.37978764    -0.01887567     0.54848703
H     -2.66494575     0.81415980    -0.87961640
      15
Molecule      14089 -1472.39574820   OC1CC11NCC1=O
O      0.02018678     1.28556765    -0.02530094
C      0.07553667    -0.08916353     0.10707477
C     -0.46914955    -0.74255406     1.34441173
C     -1.28446419    -0.78487435     0.07826965
N     -2.45114752     0.05461582    -0.25920486
C     -2.93811306    -0.98036665    -1.23563671
C     -1.72542934    -1.86427965    -0.85664916
O     -1.31961935    -2.94175130    -1.18059634
H     -0.88423906     1.48326695    -0.32992072
H      0.90274375    -0.56543047    -0.41297434
H     -0.03711836    -1.68351373     1.67023606
H     -0.82507952    -0.08879305     2.13458271
H     -3.09109921     0.15183025     0.52309239
H     -3.90862092    -1.42486251    -0.99405135
H     -2.95102566    -0.62418219    -2.26962030
      14
Molecule      14090 -1405.31059339   OC1CC11OCC1=O
O      0.06168051     1.29602843    -0.04932324
C      0.09337149    -0.07965099     0.11665418
C     -0.49345992    -0.70946962     1.35468678
C     -1.25228931    -0.77809671     0.06004217
O     -2.40115532     0.04063412    -0.20773023
C     -2.92615555    -0.91566647    -1.17023372
C     -1.74868727    -1.85689119    -0.84572510
O     -1.39565849    -2.94991497    -1.17158261
H     -0.84370344     1.52768740    -0.30502621
H      0.94455537    -0.56050637    -0.35782238
H     -0.06551416    -1.63631405     1.72307650
H     -0.90312614    -0.04020737     2.10416673
H     -3.91898103    -1.28028663    -0.88866649
H     -2.94173352    -0.51959809    -2.19111753
      22
Molecule      14091 -2083.44250629   CC1CC11CCC1C
C     -0.05111726     1.53487138    -0.04638657
C      0.04525368     0.02653512     0.00833514
C      1.37559387    -0.66726982    -0.18790768
C      0.71304023    -0.68208148     1.15863833
C      1.18676693    -0.03749903     2.46949745
C      0.30324706    -1.06142471     3.23820611
C      0.14760206    -1.89385141     1.92971831
C     -1.22909489    -2.43762264     1.57860727
H      0.84286243     2.00643642     0.37426167
H     -0.15162985     1.88512101    -1.07979263
H     -0.91636522     1.90549114     0.51566702
H     -0.81276600    -0.48885542    -0.41829242
H      1.40130711    -1.59001785    -0.76084821
H      2.25697143    -0.04359782    -0.31337014
H      2.25678161    -0.18316068     2.64994932
H      0.95446488     1.02028999     2.61990744
H      0.75460403    -1.56451893     4.09659945
H     -0.64976149    -0.62532102     3.55330603
H      0.87794297    -2.71295289     1.91749449
H     -1.98450342    -1.64432493     1.59638694
H     -1.24359155    -2.89143335     0.58076551
H     -1.53716051    -3.20879028     2.29353742
      20
Molecule      14092 -1898.54056615   CC1CC11CCC1O
C     -0.14811505     1.46031305    -0.00249055
C      0.02865848    -0.04060870     0.04606722
C      1.38472102    -0.66629008    -0.19600940
C      0.77146053    -0.71834388     1.17001446
C      1.22051454    -0.08195767     2.49287045
C      0.31872750    -1.10929835     3.23960418
C      0.23310400    -1.94389407     1.92925234
O     -0.99063362    -2.51882865     1.54411626
H      0.73234648     1.97699541     0.39277222
H     -0.29681171     1.80436128    -1.03194001
H     -1.01462448     1.78739557     0.58430197
H     -0.81146256    -0.61058441    -0.34703965
H      1.43551094    -1.58705382    -0.76967300
H      2.22679081     0.00341216    -0.34913546
H      2.28546317    -0.23318306     2.69381866
H      0.98810609     0.97491351     2.64546504
H      0.72437624    -1.60086169     4.12644075
H     -0.65777388    -0.68228073     3.49143350
H      0.95334182    -2.76912985     1.92789596
H     -1.65225662    -1.81828606     1.54024197
      20
Molecule      14093 -1895.69355569   CC1CC11COC1C
C     -0.05931678     1.52329343    -0.07032304
C      0.07836908     0.01699403    -0.05432328
C      1.43955854    -0.63427970    -0.18143246
C      0.69687848    -0.68753010     1.11803073
C      1.08532722    -0.11526242     2.47636361
O      0.51318000    -1.25936350     3.14547624
C      0.18214042    -1.90730363     1.88853561
C     -1.28588541    -2.27453965     1.79795109
H      0.78854810     2.00473775     0.42864720
H     -0.09741204     1.90514561    -1.09627736
H     -0.97214236     1.84866409     0.44108194
H     -0.73890858    -0.51436070    -0.53751155
H      1.52690787    -1.54875193    -0.76069311
H      2.30902056     0.01479145    -0.24255355
H      2.16444994    -0.02766771     2.66337202
H      0.59598627     0.82138932     2.77449347
H      0.80569668    -2.80337159     1.74817288
H     -1.91763139    -1.38855863     1.90924586
H     -1.50855042    -2.74655793     0.83434261
H     -1.54370221    -2.98578327     2.58902577
      20
Molecule      14094 -1895.45886715   CC1CC11OCC1C
C     -0.06993184     1.49829743    -0.02453300
C      0.08079363    -0.00645789    -0.04996155
C      1.46878677    -0.63800194    -0.12291048
C      0.66480313    -0.72131062     1.13137026
O      1.05428091    -0.01217457     2.31119037
C      0.47877645    -1.04035195     3.14875629
C      0.13735828    -1.92079285     1.92319276
C     -1.31202123    -2.34003685     1.72917127
H      0.68217858     1.95024813     0.62774981
H      0.03917273     1.92714871    -1.02649674
H     -1.05359053     1.78909004     0.36031884
H     -0.70336799    -0.54062896    -0.58273102
H      1.61041849    -1.53491458    -0.71854155
H      2.32047762     0.03563768    -0.10808790
H      1.21081708    -1.44320472     3.85705878
H     -0.39505172    -0.67132740     3.70199588
H      0.79931360    -2.78876427     1.84345943
H     -1.98516758    -1.48001973     1.80667208
H     -1.46573823    -2.79942730     0.74673230
H     -1.61099951    -3.07393123     2.48535829
      18
Molecule      14095 -1707.86365637   CC1CC11OCC1O
C     -0.08584537     1.46629001     0.01034517
C      0.04390471    -0.03980873    -0.00043451
C      1.41557003    -0.69101013    -0.14927134
C      0.68999666    -0.74160406     1.15224766
O      1.14834329    -0.04830267     2.31739962
C      0.46048007    -0.98923042     3.17487881
C      0.13474144    -1.90115663     1.96437741
O     -1.21228039    -2.19617638     1.69023862
H      0.71949015     1.92078521     0.59419437
H     -0.04922487     1.87572645    -1.00481256
H     -1.03423159     1.77404914     0.46355809
H     -0.78493161    -0.58031125    -0.44991030
H      1.51043575    -1.60270557    -0.73125264
H      2.27553633    -0.02962652    -0.19630557
H      1.12129925    -1.38884764     3.95129989
H     -0.43979936    -0.55578850     3.62757398
H      0.76099776    -2.80162478     1.92403452
H     -1.43867922    -3.02555601     2.12132671
      20
Molecule      14096 -1895.04220086   CC1CCC11CC1O
C     -0.26648633     1.46723837     0.05863101
C      0.04218197    -0.02267174    -0.03837988
C      1.28966394    -0.38778760    -0.90792924
C      2.07557577    -0.78419227     0.37774802
C      0.77177525    -0.64122868     1.16986734
C      0.58331829    -0.32633865     2.63331959
C      0.17729417    -1.67010422     2.07494673
O     -1.17873420    -1.95598483     1.88316010
H      0.62303158     2.04230257     0.34016676
H     -0.62570101     1.85338850    -0.90189187
H     -1.04138330     1.66516475     0.80709733
H     -0.86465266    -0.56996969    -0.30999876
H      1.11300518    -1.22954092    -1.58133465
H      1.71283740     0.43596222    -1.48891071
H      2.53503202    -1.77702838     0.37982457
H      2.83904172    -0.05311537     0.66141548
H      1.45910947    -0.27074837     3.27342963
H     -0.21844825     0.35769039     2.89582264
H      0.79548805    -2.53282791     2.33039223
H     -1.58326127    -2.07747776     2.74832492
      18
Molecule      14097 -1706.65570064   CC1COC11CC1O
C     -0.31556266     1.41401426     0.08747684
C      0.03586285    -0.06075842    -0.03371133
C      1.33831057    -0.42314201    -0.78950443
O      1.91011261    -1.03990399     0.39020898
C      0.74243293    -0.73053280     1.14374048
C      0.78854704    -0.33466312     2.59116509
C      0.16611903    -1.65613961     2.15374562
O     -1.22490965    -1.79725626     2.13381354
H      0.54168083     1.99818821     0.43820937
H     -0.63134485     1.82059376    -0.87942296
H     -1.13878399     1.56325237     0.79381544
H     -0.83131160    -0.63449945    -0.36958327
H      1.23733875    -1.13963483    -1.61220454
H      1.93565341     0.43370491    -1.12493108
H      1.74674768    -0.37615425     3.09894361
H      0.12017840     0.45683667     2.91686027
H      0.73402608    -2.56066141     2.37363113
H     -1.53245328    -1.85699406     3.04468754
      19
Molecule      14098 -1777.17144971   CC1NC11CCC1O
C     -0.14709341     1.47147188    -0.04462563
C     -0.01164111    -0.02657106     0.07038247
N      1.33980223    -0.58956742    -0.14002672
C      0.72170565    -0.69415199     1.17428805
C      1.23646609    -0.10190469     2.49056362
C      0.34974192    -1.14328663     3.23718094
C      0.23752835    -1.95179018     1.91097214
O     -0.97070421    -2.56630043     1.54014746
H      0.72743289     1.97124020     0.37959754
H     -0.22957927     1.77357960    -1.09410038
H     -1.04095865     1.82848974     0.47948687
H     -0.84027867    -0.60008727    -0.34579575
H      1.27994548    -1.48340478    -0.62436154
H      2.30612000    -0.28218810     2.62867822
H      1.03169938     0.95349297     2.68170223
H      0.77530867    -1.65444865     4.10245190
H     -0.62063766    -0.72111288     3.51839492
H      0.99284017    -2.74509894     1.87044719
H     -1.66632712    -1.90203116     1.59718664
      19
Molecule      14099 -1773.74148295   CC1NC11COC1C
C     -0.04463409     1.53851908    -0.11656698
C      0.05118519     0.03531477    -0.02454716
N      1.41118586    -0.54838755    -0.09893717
C      0.64997719    -0.65627748     1.13652859
C      1.09658933    -0.13684426     2.49671113
O      0.53302245    -1.30387134     3.13915749
C      0.18192414    -1.91627019     1.87230841
C     -1.27664817    -2.32360202     1.80577751
H      0.78824733     2.01016198     0.41191132
H     -0.00897181     1.86800747    -1.16024554
H     -0.98238865     1.89866246     0.32051928
H     -0.74144946    -0.50727177    -0.53951509
H      1.39888937    -1.43284919    -0.60290652
H      2.18467629    -0.07417470     2.62375979
H      0.63309406     0.79132384     2.85249593
H      0.83019224    -2.78516142     1.67510094
H     -1.92945392    -1.46287978     1.97619200
H     -1.51337294    -2.75771981     0.82778064
H     -1.49172272    -3.07808453     2.56903031
      20
Molecule      14100 -1901.92786226   CC1OC11CCC1C
C     -0.01496440     1.56029519    -0.10595460
C     -0.03129550     0.06157476     0.04390020
O      1.22924897    -0.61864473    -0.10820593
C      0.60472458    -0.64316237     1.16354077
C      1.19200314    -0.06970345     2.45562350
C      0.36031674    -1.13809407     3.22545084
C      0.14463233    -1.91635950     1.88936241
C     -1.21761398    -2.51833458     1.58258221
H      0.82276344     1.99995032     0.44094602
H      0.08204832     1.83948939    -1.16042206
H     -0.94760198     1.99497858     0.27087517
H     -0.85693919    -0.44377814    -0.46126353
H      2.26863416    -0.25302269     2.51856520
H      1.00063825     0.98217897     2.68090917
H      0.86449859    -1.67166963     4.03306612
H     -0.57851875    -0.72750363     3.60839171
H      0.92649418    -2.67735944     1.77646749
H     -2.01315683    -1.77298267     1.69196370
H     -1.25804042    -2.90769876     0.55935705
H     -1.44248500    -3.34868194     2.26065253
      18
Molecule      14101 -1715.10888070   CC1OC11CCC1O
C     -0.05830558     1.49647638    -0.10038349
C     -0.04399653     0.00081438     0.06819020
O      1.22680695    -0.66087185    -0.10726459
C      0.63635201    -0.67358793     1.17680410
C      1.22122922    -0.09274541     2.46775131
C      0.34338747    -1.12227684     3.24181894
C      0.16222411    -1.92228744     1.91268420
O     -1.11646087    -2.37737024     1.54502400
H      0.79517184     1.95783100     0.40281497
H     -0.01346800     1.76297724    -1.16154576
H     -0.98122415     1.91921382     0.31190363
H     -0.87483823    -0.53673946    -0.38883094
H      2.29134290    -0.30014029     2.55632932
H      1.04966380     0.96652836     2.66893463
H      0.80155883    -1.64274168     4.08463640
H     -0.61167544    -0.69203284     3.55230721
H      0.91565706    -2.71858623     1.82763063
H     -1.24570035    -3.26042493     1.90314493
      18
Molecule      14102 -1712.46832085   CC1OC11COC1C
C      0.00387912     1.56316874    -0.12194311
C      0.02725999     0.06139163    -0.01202651
O      1.32218662    -0.57570494    -0.06782998
C      0.59645464    -0.63850143     1.13940806
C      1.08073019    -0.13421909     2.49372807
O      0.53473783    -1.31004334     3.12969078
C      0.18668001    -1.92556916     1.85891806
C     -1.25407506    -2.38976724     1.80655201
H      0.78025167     2.01362650     0.50211796
H      0.17271326     1.87644592    -1.15720165
H     -0.96947552     1.95439123     0.19343008
H     -0.73441578    -0.46279513    -0.59205985
H      2.17336760    -0.07613519     2.58309578
H      0.63343675     0.79075264     2.87730705
H      0.87290205    -2.75368362     1.62937376
H     -1.93961832    -1.55846907     1.99527011
H     -1.48131545    -2.82082684     0.82555319
H     -1.42993708    -3.16048722     2.56327495
      18
Molecule      14103 -1707.13009780   CC1OCC11CC1O
C     -0.30089576     1.44621768     0.05562400
C      0.13196140    -0.00242632    -0.03663405
O      1.36443344    -0.16836644    -0.79411309
C      2.02739437    -0.82237811     0.30739296
C      0.79058996    -0.65892581     1.17849975
C      0.67254487    -0.27983973     2.62998047
C      0.16009879    -1.61312886     2.12960133
O     -1.21573399    -1.80328246     1.96769981
H      0.47826705     2.06047896     0.51641272
H     -0.50769333     1.83991934    -0.94451945
H     -1.21678416     1.53204997     0.65038814
H     -0.67012479    -0.61455996    -0.46914186
H      2.30731139    -1.85749457     0.06800259
H      2.92283153    -0.27576951     0.63214214
H      1.57147722    -0.26354110     3.23926898
H     -0.07049637     0.46806882     2.88961034
H      0.72308016    -2.50735708     2.40224501
H     -1.60826518    -1.91230089     2.84022972
      19
Molecule      14104 -1766.82632860   CC1OCC11CN1C
C     -0.26034077     1.51504449     0.06417412
C      0.13030089     0.05239399    -0.01847576
O      1.35243492    -0.15036643    -0.77351328
C      1.98364498    -0.87775761     0.30406376
C      0.77763441    -0.62806530     1.19855430
C      0.67929262    -0.27232361     2.63369538
N      0.22306003    -1.57421964     2.13922676
C     -1.21567935    -1.80003939     2.11169660
H      0.53049775     2.10325851     0.53838675
H     -0.43346407     1.91381373    -0.94054164
H     -1.18345369     1.63812646     0.64122421
H     -0.69031679    -0.53681468    -0.45482048
H      2.15117572    -1.93359833     0.05597155
H      2.93212303    -0.41947455     0.60974448
H      1.55916294    -0.28729462     3.27256139
H     -0.07677040     0.46024839     2.91695157
H     -1.80586740    -0.89610140     1.88681528
H     -1.45108735    -2.55888461     1.35870460
H     -1.53441748    -2.17925147     3.08727550
      19
Molecule      14105 -1771.34502429   CN1CC11CCC1O
C     -0.25902088     1.29117204    -0.00135226
N      0.03613665    -0.12849763     0.13374009
C      1.41453229    -0.54989081    -0.15134972
C      0.89053803    -0.57655161     1.23145712
C      1.21355870     0.21789117     2.50170390
C      0.28163267    -0.76060057     3.27932035
C      0.34571044    -1.74703368     2.06726514
O     -0.82377973    -2.34130297     1.59112009
H      0.59028968     1.94485987     0.24974181
H     -0.55107194     1.49494835    -1.03611513
H     -1.10027705     1.55474086     0.64788126
H      1.52247694    -1.47032863    -0.72027857
H      2.13032248     0.23159293    -0.40578131
H      2.26451947     0.12557514     2.79014878
H      0.94578273     1.27680054     2.51278317
H      0.63036366    -1.12885131     4.24610825
H     -0.73025581    -0.36174181     3.38857313
H      1.09982418    -2.52656316     2.23387256
H     -1.13571321    -1.74466138     0.89098160
      18
Molecule      14106 -1710.42891508   OC1CC11CCC1O
O     -0.17836581     1.37654048    -0.22100808
C     -0.10445671    -0.00857615    -0.04323127
C     -0.52083197    -0.63172913     1.26915026
C     -1.40327350    -0.74464553     0.05689297
C     -2.77314352    -0.11695249    -0.21951441
C     -2.95043370    -1.13831670    -1.38277457
C     -1.76923974    -1.96785198    -0.79953528
O     -0.80917804    -2.52484547    -1.66200940
H      0.52650233     1.78104496     0.29508814
H      0.70394708    -0.50124675    -0.58611191
H      0.01433155    -1.51204274     1.61308274
H     -0.84823887     0.04534468     2.05269999
H     -3.48482644    -0.27814819     0.59540607
H     -2.76805158     0.94170742    -0.48309427
H     -3.91486587    -1.64018063    -1.48482724
H     -2.67797082    -0.70125132    -2.34905730
H     -2.12408779    -2.79943832    -0.18167442
H     -0.50331466    -1.82377527    -2.24816704
      16
Molecule      14107 -1520.61483081   OC1CC11OCC1O
O     -0.00981654     1.29257357    -0.15677447
C      0.04446292    -0.08504734     0.03030820
C     -0.47851046    -0.70278002     1.32190132
C     -1.26685999    -0.81438001     0.05853702
O     -2.44261932    -0.02185705    -0.15506676
C     -2.90235985    -0.94574936    -1.17885813
C     -1.77431522    -1.95080352    -0.82420694
O     -0.94255258    -2.44649683    -1.83339021
H     -0.94069406     1.50387785    -0.32436737
H      0.90844493    -0.54786438    -0.44067470
H      0.00947267    -1.59430953     1.70380042
H     -0.85854855    -0.01763722     2.07311457
H     -3.93516023    -1.25791432    -1.00155247
H     -2.80777421    -0.52335088    -2.18732315
H     -2.13237658    -2.82002560    -0.26761493
H     -0.52261509    -1.69602491    -2.26980053
      18
Molecule      14108 -1783.49611765   CC(=O)C12CC1CC2
C      0.48439024     1.34962346     0.10711691
C     -0.23761499     0.02002139    -0.02591360
O     -0.89538108    -0.44052210     0.88687546
C     -0.08988895    -0.70346595    -1.31210006
C     -1.12835759    -1.73139428    -1.71622602
C      0.24888931    -2.21762017    -1.45201985
C      1.17734084    -1.90667021    -2.63044034
C      0.82644221    -0.38698773    -2.50437052
H      1.56957439     1.20087395     0.06309732
H      0.22255967     2.02025569    -0.71886869
H      0.22279277     1.81062385     1.06002952
H     -1.85575137    -1.93392844    -0.93857967
H     -1.51694006    -1.70455446    -2.73197642
H      0.46313815    -2.89208066    -0.63206247
H      2.22857688    -2.10697892    -2.41494494
H      0.91585776    -2.39365908    -3.57531036
H      0.33746551     0.07760394    -3.36698474
H      1.69777948     0.21416491    -2.23706181
      16
Molecule      14109 -1591.06343637   CC(=O)C12CC1CO2
C      0.06394154     1.09668094    -0.81042633
C     -0.06404921     0.05939963     0.28267850
O      0.78711570    -0.13370915     1.12599101
C     -1.30993422    -0.74751168     0.27586740
C     -1.88264318    -1.44621944     1.47900952
C     -1.48984041    -2.26809419     0.28690114
C     -2.46327809    -2.01096618    -0.85867852
O     -2.30475187    -0.56935148    -0.73743497
H      1.00790133     1.63070365    -0.69916000
H      0.00968173     0.61781151    -1.79359664
H     -0.77723711     1.79725608    -0.76628442
H     -1.20149786    -1.50617666     2.32025423
H     -2.92972303    -1.27641008     1.71353966
H     -0.72153924    -3.02809828     0.31793260
H     -2.09958438    -2.35528893    -1.83254488
H     -3.50361073    -2.32490941    -0.71644270
      16
Molecule      14110 -1589.41685153   CC(=O)C12CC1OC2
C      0.51215168     1.34257456     0.11866968
C     -0.28345713     0.05820575    -0.03177286
O     -0.99894536    -0.35949146     0.85661686
C     -0.13470925    -0.68009270    -1.30696609
C     -1.10618927    -1.79017090    -1.69569473
C      0.31269630    -2.14511224    -1.48807038
O      1.11572372    -1.83355817    -2.61823501
C      0.80554751    -0.41939311    -2.48286788
H      1.58729241     1.12951357     0.11037809
H      0.31436371     2.02480604    -0.71592482
H      0.24797699     1.82298623     1.06106410
H     -1.78015490    -2.04564570    -0.88524976
H     -1.51909871    -1.80517081    -2.70024030
H      0.69664526    -2.85043050    -0.75997122
H      0.36658066    -0.00113696    -3.39611137
H      1.70907766     0.13918289    -2.21635182
      17
Molecule      14111 -1660.38566243   CC(=O)C12CCC1N2
C      0.57561289     0.49638154    -0.99211277
C     -0.16554599     0.34775372     0.32044191
O      0.23725170     0.83096239     1.35840960
C     -1.43274143    -0.43196941     0.31065624
C     -2.34873979    -0.64129085     1.52459070
C     -2.60947099    -2.10968133     1.05396600
C     -1.69011467    -1.86496287    -0.14991006
N     -2.11342882    -0.73664516    -0.94914029
H      1.53481473     0.98259385    -0.81109016
H      0.72694042    -0.47495243    -1.47297292
H     -0.02283592     1.09222255    -1.68853237
H     -1.79727722    -0.58824928     2.46337024
H     -3.21128441     0.03001024     1.58094464
H     -2.21350612    -2.84780649     1.75435037
H     -3.63929148    -2.38326986     0.80203827
H     -0.99741311    -2.57067387    -0.59520078
H     -3.11541770    -0.56014984    -0.89287791
      16
Molecule      14112 -1595.39262420   CC(=O)C12CCC1O2
C      0.45968888     0.55921178    -1.03892393
C     -0.13183484     0.33498799     0.33620865
O      0.39275495     0.72523208     1.35746051
C     -1.42145398    -0.40142747     0.40697852
C     -2.32518323    -0.62063067     1.62580017
C     -2.71264109    -2.02330155     1.04062425
C     -1.79325681    -1.73465591    -0.15280837
O     -2.23153794    -0.53528480    -0.77300437
H      1.46361566     0.97249149    -0.93661533
H      0.48818274    -0.37005174    -1.61625519
H     -0.17289507     1.25412520    -1.60132455
H     -1.75322232    -0.68704946     2.55154136
H     -3.12856375     0.10991537     1.73670780
H     -2.35985414    -2.84956635     1.66111662
H     -3.76109880    -2.18216124     0.77923871
H     -1.21077848    -2.42185415    -0.75713436
      17
Molecule      14113 -1656.00752887   CC(=O)C12CN1CC2
C      0.13217812     1.25554894    -0.74334021
C     -0.04214460     0.09044927     0.21131229
O      0.75338105    -0.15800313     1.09301905
C     -1.25397537    -0.75892295     0.04754146
C     -1.97423289    -0.97308239    -1.23727912
N     -2.64985607    -0.16072745    -0.23084409
C     -3.19541711    -1.13784500     0.78449394
C     -1.78977529    -1.69656644     1.12378309
H      0.89062148     1.93227817    -0.34838280
H      0.46385903     0.89119855    -1.72264131
H     -0.81552031     1.78232688    -0.88900796
H     -1.65346485    -0.40431622    -2.10391744
H     -2.34695485    -1.97168772    -1.46157237
H     -3.66694861    -0.59196142     1.60285438
H     -3.92039499    -1.83563000     0.35333093
H     -1.61157448    -2.76377978     0.96957514
H     -1.44083436    -1.42004814     2.11855011
      17
Molecule      14114 -1677.91513945   NC(=O)C12CC1CC2
N      0.08170241     1.17770927    -0.50305573
C      0.01070248    -0.01170856     0.17555626
O      0.95474785    -0.45866511     0.80440830
C     -1.28234388    -0.73599769     0.05310385
C     -1.71826468    -1.65268840     1.17443481
C     -1.43436120    -2.26054142    -0.15448377
C     -2.60023398    -2.02105602    -1.12082445
C     -2.45317457    -0.47726655    -0.90864549
H      0.89678889     1.74592345    -0.33552486
H     -0.74996924     1.63770921    -0.83132240
H     -0.95316217    -1.80246127     1.92745360
H     -2.73875645    -1.58527931     1.54565479
H     -0.62698513    -2.96854649    -0.29229729
H     -2.37844195    -2.31789122    -2.14755313
H     -3.55618762    -2.46603373    -0.82682063
H     -3.31576411     0.04871783    -0.48558819
H     -2.15112652     0.02759810    -1.82971723
      15
Molecule      14115 -1487.06691958   NC(=O)C12CC1CO2
N      0.05852945     0.88770714    -0.82710000
C     -0.01158742     0.01172164     0.20893569
O      0.85262444    -0.13931157     1.05375016
C     -1.27187132    -0.78247342     0.21921025
C     -1.86412613    -1.43726163     1.42829563
C     -1.48785794    -2.28955460     0.24436164
C     -2.45280979    -2.02662430    -0.90702004
O     -2.26015835    -0.58487515    -0.80265925
H      0.87179025     1.47188987    -0.92107437
H     -0.68873293     0.93580456    -1.49908883
H     -1.18241131    -1.50507577     2.26849091
H     -2.90647947    -1.24282093     1.66454889
H     -0.74708035    -3.07514904     0.29063465
H     -2.09417067    -2.39077550    -1.87542941
H     -3.50213990    -2.30919215    -0.76631102
      15
Molecule      14116 -1483.35520107   NC(=O)C12CC1OC2
N      0.10024755     1.17232670    -0.52508052
C      0.00461540     0.02352161     0.21400116
O      0.92403846    -0.39049658     0.89779970
C     -1.28207657    -0.70878753     0.09257756
C     -1.70642542    -1.70118169     1.16836604
C     -1.46983510    -2.19711887    -0.20653181
O     -2.59070494    -1.95653882    -1.05575772
C     -2.43685990    -0.52283553    -0.89164471
H      0.92076570     1.73906719    -0.38180459
H     -0.70811089     1.61083825    -0.93114098
H     -0.91091576    -1.89707622     1.87902962
H     -2.71865551    -1.66690794     1.56080950
H     -0.74980742    -2.95059576    -0.50232780
H     -3.35085716    -0.04503247    -0.51904649
H     -2.13843880    -0.06621181    -1.84323543
      16
Molecule      14117 -1556.62195166   NC(=O)C12CCC1N2
N      0.51961124     0.28291825    -0.99601576
C     -0.05539788     0.20472495     0.23381643
O      0.42826546     0.66949738     1.25106241
C     -1.34862851    -0.54751538     0.25866337
C     -2.31043118    -0.59305188     1.45121404
C     -2.62287329    -2.08969259     1.11567851
C     -1.64062971    -2.00221635    -0.05974277
N     -1.99699051    -0.94385126    -0.99063150
H      1.36974947     0.81046018    -1.09871747
H     -0.00511924    -0.00901814    -1.80413485
H     -1.78024347    -0.47381260     2.39608338
H     -3.14149912     0.11842470     1.41500587
H     -2.29261948    -2.77094235     1.90230756
H     -3.65347421    -2.34115396     0.84421611
H     -0.96349758    -2.77417663    -0.40725224
H     -2.99383008    -0.73389463    -0.99978115
      15
Molecule      14118 -1491.18275419   NC(=O)C12CCC1O2
N      0.43294941     0.32143564    -1.03598361
C     -0.03085510     0.19211869     0.23657266
O      0.55224412     0.58123775     1.23122519
C     -1.33895242    -0.52379345     0.33656147
C     -2.29579813    -0.56637435     1.53158296
C     -2.70945404    -2.01715009     1.09641775
C     -1.72035953    -1.89926998    -0.06954475
O     -2.10540061    -0.76879272    -0.85656831
H      1.27835453     0.84616744    -1.18655341
H     -0.17848443     0.11738873    -1.80872003
H     -1.75765368    -0.54375622     2.47945238
H     -3.07550063     0.19768791     1.52650293
H     -2.42016807    -2.77429475     1.82794577
H     -3.74934977    -2.17067621     0.80019666
H     -1.13436156    -2.66642068    -0.56306671
      16
Molecule      14119 -1551.31698661   NC(=O)C12CN1CC2
N     -0.14874947     1.29601638     0.24679232
C      0.04982860    -0.02812519    -0.02920596
O      1.13443106    -0.53140546    -0.25237255
C     -1.21346195    -0.82864754    -0.06671369
C     -2.38959315    -0.45853941    -0.89140145
N     -2.51385916    -0.33818546     0.56658784
C     -2.72253896    -1.74633372     1.07414977
C     -1.36813565    -2.23787767     0.49390978
H      0.67060214     1.86105269     0.40362281
H     -1.01086705     1.56154753     0.69917876
H     -2.36194806     0.49926928    -1.40053598
H     -2.94138516    -1.24071876    -1.41030309
H     -2.76346317    -1.74373354     2.16435130
H     -3.63286826    -2.21042664     0.68193718
H     -1.38602245    -3.05056019    -0.23607479
H     -0.62966525    -2.47058939     1.26163872
      15
Molecule      14121 -1448.74428880   [O-]C(=O)C12CC1[NH2+]C2
O     -0.01056347     0.04564567     0.43164667
C      0.09483768     1.20809882     0.00228349
O      1.04179064     1.92235415    -0.35150146
C     -1.27689600     1.93812467    -0.03650754
C     -1.58704631     3.19570783    -0.78919675
C     -1.61440220     3.24308090     0.69875250
N     -2.91311521     2.65159367     1.20796083
H     -2.93743918     2.55798725     2.22197041
H     -3.77055216     3.11765013     0.90257264
C     -2.54953679     1.31310075     0.50277646
H     -0.68185792     3.63444664    -1.19950075
H     -2.49685761     3.33137948    -1.37234099
H     -1.04939478     3.88218148     1.36342651
H     -3.34011758     0.99899854    -0.18260443
H     -2.32941747     0.55126314     1.24906242
      22
Molecule      14122 -2080.82328176   CC(C)C12CC1CC2
C     -0.19812441     1.56730855    -0.12569508
C     -0.01305833     0.04425526    -0.01440749
C     -1.35616712    -0.65610141     0.22856555
C      0.73711589    -0.48777379    -1.21568195
C      0.10780735    -0.88918352    -2.52349379
C      0.91801392    -1.90953223    -1.76536020
C      2.41117954    -1.66384366    -1.99661651
C      2.23192131    -0.20502092    -1.46268142
H      0.76086770     2.07765191    -0.26139266
H     -0.83413761     1.81835019    -0.98202337
H     -0.66966243     1.97362891     0.77539822
H      0.62055502    -0.14821522     0.86467859
H     -2.07341257    -0.43606276    -0.56963714
H     -1.23839623    -1.74278916     0.28900046
H     -1.80051848    -0.31504506     1.16911515
H     -0.96513704    -1.04939788    -2.50549257
H      0.47734600    -0.48466427    -3.46455351
H      0.47440935    -2.83880322    -1.42577040
H      3.05457078    -2.26332486    -1.34846366
H      2.76067901    -1.77353369    -3.02912950
H      2.45996376     0.60860197    -2.15957150
H      2.78795662    -0.03263414    -0.53679864
      20
Molecule      14123 -1890.51660257   CC(C)C12CC1CO2
C     -0.11961555     1.53858586     0.15430756
C     -0.02749288     0.00868490     0.02676309
C      0.88967525    -0.59629737     1.09597269
C     -1.40721148    -0.58848672     0.04668518
C     -2.24269412    -0.99285203     1.22422923
C     -1.98649811    -1.98811759     0.10430905
C     -2.79666196    -1.56814649    -1.11210520
O     -2.27629853    -0.21389503    -1.04087985
H      0.86721200     1.99759438     0.03654383
H     -0.78481707     1.95188222    -0.60838003
H     -0.51120544     1.82337823     1.13720691
H      0.39582134    -0.22193002    -0.96052548
H      0.94362451    -1.68676936     1.01320340
H      1.90486357    -0.20207914     0.99022771
H      0.54361133    -0.34733523     2.10485197
H     -1.70775321    -1.20763791     2.14359854
H     -3.22933420    -0.55606851     1.35681583
H     -1.51397118    -2.94820124     0.26319077
H     -2.48288787    -2.05258716    -2.04417117
H     -3.89031774    -1.59852835    -1.03129989
      20
Molecule      14124 -1887.26045593   CC(C)C12CC1OC2
C      0.18032907     1.58511977    -0.07533479
C      0.02334506     0.05593361    -0.01176615
C      0.50633976    -0.60224701    -1.31096364
C      0.69950836    -0.49647624     1.22095710
C      2.16317334    -0.88866409     1.34740308
C      1.09197734    -1.88568924     1.67389725
O      0.60767583    -1.68886665     3.00384460
C      0.13903654    -0.36240114     2.64030581
H      1.23572357     1.86222980    -0.17384931
H     -0.35976078     1.99966267    -0.93284956
H     -0.20805208     2.06616893     0.82847183
H     -1.04943027    -0.16524972     0.08930206
H      1.55425243    -0.35973631    -1.51759117
H      0.41135637    -1.69218492    -1.26911705
H     -0.08481205    -0.24695205    -2.16070251
H      2.67927232    -1.05213454     0.40671155
H      2.78235813    -0.49317450     2.14882956
H      0.98782765    -2.87174506     1.23463860
H      0.55441737     0.41884107     3.28852503
H     -0.95708514    -0.32223337     2.66924772
      20
Molecule      14125 -1896.03429333   CC(C)C12CCC1O2
C      0.01807895     1.44895711    -0.22233340
C      0.03308052    -0.05354791     0.10375089
C      0.87292222    -0.35338631     1.35400051
C     -1.36971042    -0.57676756     0.23732126
C     -2.41375812    -0.31919480     1.34726594
C     -3.04808278    -1.71493449     1.01090861
C     -1.98577434    -1.87938458    -0.08228786
O     -2.12636614    -0.76146239    -0.97158688
H      1.03456453     1.82247691    -0.38161716
H     -0.56589092     1.64527909    -1.12582278
H     -0.42318674     2.02484826     0.59925165
H      0.47543737    -0.58403545    -0.74926421
H      0.48089915     0.17062659     2.23274994
H      0.88756136    -1.42460286     1.57885856
H      1.90656241    -0.02397371     1.20950254
H     -1.98969839    -0.28607665     2.35338332
H     -3.04441011     0.55823814     1.18751757
H     -2.94136125    -2.43090984     1.82951690
H     -4.08146145    -1.71630726     0.65621085
H     -1.56130746    -2.78661997    -0.49909838
      20
Molecule      14126 -1895.20974589   CC(O)C12CC1CC2
C      0.04665367     1.54377455    -0.11619294
C     -0.07409690     0.02383694     0.01942838
O      0.33836507    -0.64055685    -1.17220466
C      0.65750602    -0.49675997     1.23554148
C      2.09505240    -0.94181701     1.21523147
C      1.02996106    -1.92979496     1.61712176
C      0.60956572    -1.68135351     3.06956594
C      0.23136001    -0.21211338     2.68638924
H      1.09822434     1.83783579    -0.22271743
H     -0.50409986     1.89272976    -0.99423542
H     -0.35019911     2.05217285     0.76829453
H     -1.13665569    -0.23542053     0.12181639
H      1.18963526    -0.27044292    -1.42940377
H      2.51638466    -1.11679654     0.23073400
H      2.80693227    -0.56539263     1.94782434
H      0.87011577    -2.83966759     1.05149127
H     -0.26172327    -2.26475839     3.37529905
H      1.39397765    -1.80813291     3.82341159
H      0.76787892     0.59286781     3.19979927
H     -0.84235861    -0.02687655     2.78139200
      18
Molecule      14127 -1703.95176234   CC(O)C12CC1CO2
C     -0.04116133     1.47705199    -0.02959174
C     -0.01003720    -0.05071653    -0.07350123
O      0.80096331    -0.60934972     0.95262152
C     -1.40431119    -0.62420089    -0.02044690
C     -2.16263789    -1.06680208     1.19452226
C     -1.96656915    -2.02442315     0.03010181
C     -2.84091513    -1.57461494    -1.13223981
O     -2.31614967    -0.21863873    -1.05356938
H      0.97219564     1.87858957    -0.11420113
H     -0.65170373     1.87046031    -0.84676591
H     -0.47980709     1.82554016     0.91370055
H      0.45576436    -0.37136970    -1.01321904
H      0.56633060    -0.16908216     1.77692277
H     -1.55996505    -1.31206407     2.06265388
H     -3.14062540    -0.64189698     1.40566511
H     -1.46649694    -2.97761679     0.13044228
H     -2.57333961    -2.03286281    -2.09100791
H     -3.92898377    -1.60522620    -0.99835910
      18
Molecule      14128 -1701.21770358   CC(O)C12CC1OC2
C      0.00285751     1.54362371    -0.09549850
C     -0.08991026     0.02002111     0.01431738
O      0.33135859    -0.61835038    -1.18721981
C      0.66213045    -0.50852365     1.21329124
C      2.10936478    -0.96998885     1.19322167
C      1.02739267    -1.90957580     1.63452549
O      0.68415229    -1.68127175     3.00507160
C      0.23539497    -0.34047197     2.67260566
H      1.04863576     1.85971439    -0.19368970
H     -0.55311369     1.89567973    -0.96883886
H     -0.40730918     2.03020000     0.79559134
H     -1.14579173    -0.26206754     0.12000993
H      1.16446040    -0.21498896    -1.45411621
H      2.50356661    -1.17210391     0.20242495
H      2.82959645    -0.60047083     1.91854474
H      0.82237261    -2.88395185     1.20718506
H      0.73633303     0.43049172     3.27044707
H     -0.85132487    -0.25738028     2.79955484
      19
Molecule      14129 -1772.79080611   CC(O)C12CCC1N2
C      0.06147806     1.45849493    -0.21116727
C      0.02044498    -0.02842157     0.14553021
O      0.71160096    -0.29711400     1.36444413
C     -1.39105148    -0.55735342     0.19177259
C     -2.42113664    -0.32417135     1.31544047
C     -2.99169229    -1.75676915     1.04296413
C     -1.94691505    -1.92994640    -0.06715653
N     -2.05666717    -0.87048889    -1.06824236
H      1.09512134     1.81384292    -0.24224674
H     -0.40214491     1.63253462    -1.18636180
H     -0.48431555     2.05406035     0.53229672
H      0.55705111    -0.59568182    -0.62285563
H      0.42321983     0.35288328     2.01375740
H     -1.96636781    -0.25437232     2.30658508
H     -3.09867917     0.52540302     1.17712477
H     -2.83930801    -2.42894534     1.89029281
H     -4.03739030    -1.82640146     0.72423019
H     -1.44446708    -2.84751072    -0.35228495
H     -2.99757048    -0.48439165    -1.13175089
      18
Molecule      14130 -1708.95301281   CC(O)C12CCC1O2
C      0.04631821     1.45411491    -0.21854485
C      0.02976020    -0.02495064     0.16914953
O      0.74747545    -0.26956151     1.37603895
C     -1.37375500    -0.56014630     0.26889009
C     -2.42513349    -0.32353216     1.37363929
C     -3.04013815    -1.72308868     1.01513980
C     -1.95869712    -1.87025654    -0.06242809
O     -2.09874694    -0.75157861    -0.95385601
H      1.07594685     1.81368662    -0.29447062
H     -0.45563504     1.60497079    -1.17835941
H     -0.47686753     2.05965762     0.53237909
H      0.54892234    -0.60613188    -0.60130395
H      0.45865000     0.38060413     2.02539919
H     -1.99690138    -0.30908140     2.37879100
H     -3.06502534     0.55015466     1.23029366
H     -2.93949841    -2.44451901     1.82902100
H     -4.06707760    -1.72913914     0.64301557
H     -1.50526842    -2.76785482    -0.46790714
      19
Molecule      14131 -1768.45973575   CC(O)C12CN1CC2
C     -0.02449302     1.58198260     0.17981922
C     -0.03916647     0.06429598    -0.00005058
O      0.85448419    -0.58512547     0.90533387
C     -1.42117876    -0.53933718     0.09598596
C     -1.84161131    -1.69794968    -0.71462520
N     -2.45522666    -0.38652235    -1.01299217
C     -3.50182139    -0.19945837     0.05434998
C     -2.45606033    -0.27269119     1.19740691
H      0.99053130     1.96500384     0.04592254
H     -0.68367495     2.06123403    -0.55011301
H     -0.36302992     1.86781306     1.18305857
H      0.35112152    -0.17283690    -0.99649459
H      0.60019471    -0.32958135     1.79887536
H     -1.16523735    -2.03758172    -1.49306269
H     -2.46054155    -2.48058593    -0.27869493
H     -3.97202240     0.78017834    -0.05045433
H     -4.27980708    -0.97004832     0.03969448
H     -2.57196537    -1.05533072     1.95278981
H     -2.32677542     0.68564318     1.70383849
      19
Molecule      14132 -1754.91243383   CN(C)C12CC1OC2
C     -0.11150940     1.50400368     0.38428277
N     -0.04171455     0.09374011     0.02186118
C      0.89462910    -0.64513188     0.85255729
C     -1.33215449    -0.49417074    -0.10918319
C     -2.29196614    -0.86898975     1.02301318
C     -1.84588458    -1.90347036     0.02687311
O     -2.63050601    -1.82453067    -1.16470491
C     -2.12265331    -0.48577461    -1.41980065
H      0.88403287     1.95242124     0.30616835
H     -0.77564692     2.03180837    -0.30666426
H     -0.48547810     1.66974334     1.41102189
H      0.63729177    -0.64105671     1.92850946
H      0.95032516    -1.68328230     0.51548309
H      1.89046248    -0.20095695     0.75406664
H     -1.82469076    -0.94317153     2.00060817
H     -3.32892870    -0.54312352     1.02613092
H     -1.37989339    -2.85281255     0.26591801
H     -2.92816312     0.24806056    -1.53941422
H     -1.46671402    -0.47956613    -2.29689648
      20
Molecule      14133 -1966.95102095   CC1CC11CC=CC1
C      0.04353798     1.52303042    -0.24116510
C      0.07484544     0.02272155    -0.05172039
C      1.38508890    -0.72748249    -0.03153310
C      0.55885907    -0.61587468     1.22874824
C      1.06452516     0.21357213     2.42430284
C      0.81393818    -0.69252221     3.60426507
C      0.16608149    -1.80526412     3.26644567
C     -0.14432535    -1.86537706     1.79227858
H      0.90835524     2.00455334     0.22582448
H      0.05804604     1.78308448    -1.30545730
H     -0.85858379     1.96653607     0.19609572
H     -0.75047149    -0.49907290    -0.53303882
H      1.44333134    -1.69273221    -0.52563463
H      2.29891292    -0.14203449    -0.09014904
H      2.12441585     0.48267994     2.32780541
H      0.52056932     1.16269445     2.53743872
H      1.12295765    -0.42923709     4.61010083
H     -0.13386760    -2.58791385     3.95485975
H     -1.22988792    -1.84439692     1.61507308
H      0.22070841    -2.79123844     1.32799408
      17
Molecule      14134 -1672.50224277   CC1CC11CN=CO1
C      0.01414637     1.56058143    -0.16842356
C      0.00660109     0.05808071    -0.00023142
C      1.28436950    -0.76010469    -0.13346546
C      0.62091626    -0.59975474     1.19723666
C      1.21046858     0.09618254     2.43005112
N      0.79252611    -0.74744521     3.56498946
C      0.12332451    -1.69537976     3.05639011
O     -0.06418404    -1.75352232     1.71686792
H      0.93466121     2.00513261     0.22421720
H     -0.05567174     1.83392764    -1.22654202
H     -0.82874299     2.02663375     0.35355340
H     -0.88606620    -0.44154113    -0.36742427
H      1.22008728    -1.73027414    -0.61345544
H      2.21998562    -0.23129856    -0.29354403
H      2.30405777     0.15937030     2.39701081
H      0.82848695     1.11461822     2.56518280
H     -0.33945209    -2.50638581     3.60762742
      18
Molecule      14135 -1784.96762735   CC1OC11CC=CC1
C     -0.06548748     1.52943895    -0.03039947
C     -0.04762617     0.03037293     0.12615260
O      1.20271630    -0.63667701    -0.09403320
C      0.63402800    -0.66970007     1.22317837
C      1.42425471     0.02804115     2.33987903
C      1.57433513    -1.05461854     3.37930410
C      0.91290837    -2.16603042     3.05914484
C      0.18958162    -2.04515672     1.74207365
H      0.79572404     1.99001603     0.45900150
H     -0.04224756     1.80297302    -1.09048346
H     -0.98020876     1.94921520     0.40286267
H     -0.89787724    -0.48286854    -0.33080968
H      2.38442731     0.39073622     1.95538581
H      0.89345566     0.90320240     2.73944450
H      2.15659205    -0.91186588     4.28267163
H      0.87460722    -3.06601680     3.66250344
H     -0.90015640    -2.10495862     1.86857217
H      0.46653646    -2.82435628     1.02209273
      18
Molecule      14136 -1779.46876188   OC1CC11CC=CC1
O     -0.10448879     1.43855182    -0.03567810
C     -0.05924404     0.04195095    -0.00001643
C     -0.55025674    -0.69234003     1.22258766
C     -1.37217963    -0.69077669    -0.04823485
C     -2.68102061     0.10705138    -0.15571683
C     -3.42032311    -0.60602761    -1.26110530
C     -2.79560877    -1.70875274    -1.66867796
C     -1.51256291    -1.95484098    -0.91202722
H      0.53664277     1.77496415     0.59855968
H      0.77166973    -0.39808344    -0.55421714
H     -0.04644978    -1.60756817     1.51932250
H     -0.91171453    -0.08309296     2.04604352
H     -3.25593850     0.08807846     0.78124119
H     -2.48938988     1.16171976    -0.38009483
H     -4.36603926    -0.24407521    -1.64970323
H     -3.15165065    -2.38327615    -2.43959516
H     -0.65200090    -2.09996637    -1.57873664
H     -1.58102657    -2.86596664    -0.29960779
      15
Molecule      14137 -1483.90489937   OC1CC11CN=CO1
O      0.01537525     1.41555490     0.04045238
C      0.02917387     0.02092653     0.00835431
C     -0.49470292    -0.77846326     1.19360961
C     -1.30523141    -0.64029256    -0.06056009
C     -2.63353161     0.11056844    -0.19347465
N     -3.40368310    -0.69229947    -1.16127528
C     -2.66200304    -1.67149089    -1.46522650
O     -1.42904645    -1.78977950    -0.90515974
H      0.70095534     1.71108486     0.64869679
H      0.83202588    -0.43461345    -0.57092538
H     -0.02736486    -1.73533514     1.39943257
H     -0.84152487    -0.22763373     2.06281198
H     -3.18146090     0.17734485     0.75291662
H     -2.48996611     1.12909797    -0.56580839
H     -2.91440869    -2.46834042    -2.15551620
      20
Molecule      14138 -1968.14579898   CC1CC11CCC=C1
C     -0.08687178     1.53599634     0.00335458
C     -0.01003699     0.02609871     0.04282640
C      1.27531164    -0.69178937    -0.27752732
C      0.73812168    -0.70058642     1.14422552
C      1.44240796     0.02901247     2.30318208
C      1.52842242    -1.01378285     3.45531412
C      0.62008448    -2.13051958     2.99588744
C      0.20930858    -1.95523389     1.74051440
H      0.85222696     1.99476846     0.32803317
H     -0.29172436     1.89041264    -1.01307357
H     -0.88323943     1.91559456     0.65375115
H     -0.91742106    -0.47077131    -0.29471052
H      1.23588578    -1.61208290    -0.85165426
H      2.15567111    -0.08475752    -0.46990544
H      2.42662451     0.41145764     2.02076142
H      0.84614955     0.88928553     2.62547292
H      2.55383322    -1.38090870     3.60006772
H      1.22134990    -0.58990956     4.41860325
H      0.37400862    -2.98007925     3.62296753
H     -0.42467216    -2.63542869     1.18090711
      17
Molecule      14139 -1673.44852705   CC1CC11COC=N1
C     -0.12814309     1.50088113     0.03905277
C      0.00446325    -0.00468539     0.06865931
C      1.31638041    -0.67798297    -0.26446410
C      0.79457466    -0.70489339     1.14865211
C      1.47565008     0.01021216     2.32370929
O      1.27298910    -0.90221073     3.43067666
C      0.59422126    -1.95439051     2.90841845
N      0.28396362    -1.95474444     1.67929723
H      0.79869158     1.99686843     0.34772878
H     -0.36088536     1.85062407    -0.97244942
H     -0.92802987     1.84840538     0.70264098
H     -0.88358040    -0.54910237    -0.23925260
H      1.29796667    -1.61092070    -0.81588734
H      2.17449145    -0.04230256    -0.46627148
H      2.55291399     0.15182609     2.19042673
H      1.01983062     0.97052941     2.58486723
H      0.36444830    -2.73833719     3.62043972
      18
Molecule      14140 -1778.79418920   CC1CC11OCC=C1
C     -0.00559105     1.53164383     0.17126415
C     -0.00847612     0.02320446     0.07143637
C      1.23822591    -0.72230283    -0.37052145
C      0.77927002    -0.80630840     1.06378380
O      1.55321636    -0.12996239     2.03787539
C      1.49493604    -0.84473055     3.27320231
C      0.66116586    -2.06285098     2.98183536
C      0.26143095    -2.02809553     1.71398631
H      0.93786831     1.89064917     0.58942491
H     -0.14599543     1.99218487    -0.81282282
H     -0.81085300     1.88406705     0.82495955
H     -0.95312894    -0.41271530    -0.24655905
H      1.14252421    -1.59539367    -1.00792594
H      2.13091729    -0.12900290    -0.54161256
H      2.51612342    -1.09480788     3.60024602
H      1.05116266    -0.20745711     4.05499267
H      0.43906721    -2.82304615     3.71908190
H     -0.35431742    -2.75331567     1.19823865
      19
Molecule      14141 -1847.24982468   CC1NC11CCC=C1
C     -0.08211438     1.53854658    -0.03871432
C     -0.04172360     0.03413221     0.08026040
N      1.24686822    -0.62207831    -0.20090657
C      0.68427299    -0.67448757     1.17176172
C      1.45185293     0.01406594     2.31069315
C      1.55727240    -1.05004322     3.44028478
C      0.66674356    -2.17376277     2.96426713
C      0.19625405    -1.95924752     1.73577557
H      0.84902461     1.98332851     0.32051209
H     -0.21589279     1.83984108    -1.08335959
H     -0.91345786     1.95484163     0.54102590
H     -0.93735055    -0.46809603    -0.28760833
H      1.10131167    -1.51251682    -0.67245042
H      2.42794527     0.35758613     1.96315061
H      0.90247908     0.89159793     2.66565943
H      2.58707568    -1.40196337     3.58607380
H      1.23486491    -0.65310636     4.41004391
H      0.46215522    -3.05108778     3.56785634
H     -0.44960568    -2.62728189     1.17467032
      18
Molecule      14142 -1786.04255107   CC1OC11CCC=C1
C     -0.09881555     1.55240466     0.00419945
C     -0.08777114     0.05000096     0.12406877
O      1.13213431    -0.62344979    -0.20259464
C      0.66516052    -0.67911096     1.16209005
C      1.52104121    -0.02449104     2.25620946
C      1.51793119    -1.02975788     3.44140087
C      0.71382393    -2.20020497     2.92815825
C      0.25187823    -2.00335446     1.69434363
H      0.80606750     1.99206237     0.42995587
H     -0.15790094     1.84957189    -1.04827688
H     -0.96962995     1.97255502     0.51969671
H     -0.97752983    -0.44137936    -0.27899049
H      2.52858143     0.14274229     1.86750068
H      1.12392077     0.94923228     2.55486853
H      2.52957217    -1.33399763     3.73626362
H      1.05971260    -0.59776563     4.33977468
H      0.54265183    -3.08932964     3.52511622
H     -0.34462166    -2.69430479     1.11054721
      18
Molecule      14143 -1780.14709961   OC1CC11CCC=C1
O     -0.31253342     1.42684778    -0.24538035
C     -0.12975979     0.04508163    -0.13639946
C     -0.27278611    -0.62511051     1.20418880
C     -1.36290492    -0.77956131     0.15696592
C     -2.74224799    -0.12191476     0.31823751
C     -3.69507373    -0.94869273    -0.59221737
C     -2.87677975    -2.16381604    -0.96249794
C     -1.61150617    -2.05982511    -0.55691317
H      0.42635621     1.86118989     0.19341901
H      0.59309036    -0.37315847    -0.83808897
H      0.35988764    -1.47684363     1.43474269
H     -0.50085008     0.01752549     2.04955133
H     -3.06776400    -0.18757658     1.36134671
H     -2.71260607     0.93604610     0.05218697
H     -4.62908902    -1.21214697    -0.08221204
H     -3.98845156    -0.39041097    -1.49166977
H     -3.28619762    -2.99710688    -1.52274000
H     -0.82885649    -2.79132730    -0.72849611
      15
Molecule      14144 -1485.48057565   OC1CC11COC=N1
O     -0.11739607     1.35004501    -0.18933823
C     -0.03394555    -0.03911881    -0.05682605
C     -0.38777053    -0.68311514     1.26351332
C     -1.34864352    -0.74653403     0.09910140
C     -2.67798037     0.01372737     0.06167483
O     -3.54603974    -0.89007138    -0.66989705
C     -2.78151701    -1.96879384    -0.95961686
N     -1.56853643    -2.00247845    -0.58642785
H      0.61538745     1.74393391     0.29545881
H      0.71567396    -0.52928234    -0.67567453
H      0.12064103    -1.59907521     1.54234445
H     -0.65215957    -0.02083960     2.08263479
H     -3.11961668     0.18706509     1.04751952
H     -2.61415592     0.96067251    -0.47917777
H     -3.29279947    -2.74819220    -1.51259983
      16
Molecule      14145 -1590.57272397   OC1CC11OCC=C1
O     -0.18761749     1.37809169    -0.07130505
C      0.00662598     0.00123161    -0.04289451
C     -0.19108482    -0.76698292     1.25013189
C     -1.22060053    -0.86343291     0.14640646
O     -2.42001388    -0.12305321     0.32757610
C     -3.49092384    -0.78258933    -0.36160181
C     -2.87304250    -2.02815706    -0.93598874
C     -1.57765411    -2.06203298    -0.63420066
H     -1.14566810     1.51238595    -0.03570898
H      0.78470161    -0.32886376    -0.72645792
H      0.43328358    -1.63137880     1.45347605
H     -0.48058649    -0.18423078     2.11828551
H     -4.30152221    -0.99388373     0.35130457
H     -3.90082137    -0.11709393    -1.13661998
H     -3.43101084    -2.75624677    -1.50956365
H     -0.85942730    -2.82409466    -0.90550476
      22
Molecule      14146 -2099.24821479   CC1CC11CCCC1
C      0.00138163     1.50963938    -0.22745151
C      0.06084896     0.01077249    -0.03338789
C      1.37922424    -0.72471363    -0.07218645
C      0.60568363    -0.62660648     1.22376143
C      1.16151535     0.18776411     2.40908556
C      0.70626014    -0.57800302     3.67218917
C      0.55828435    -2.03271912     3.19701854
C     -0.07442965    -1.87327758     1.80512155
H      0.88670549     2.00559454     0.18272520
H     -0.05155705     1.76333045    -1.29218032
H     -0.87820846     1.94609416     0.26042453
H     -0.77880402    -0.52078589    -0.47852923
H      1.42998067    -1.68537533    -0.57612861
H      2.28185481    -0.12627052    -0.16606653
H      2.25591278     0.22679754     2.36476069
H      0.80943061     1.22365314     2.41541501
H      1.39992521    -0.46206888     4.50979126
H     -0.26915998    -0.20367127     4.00609014
H      1.54707688    -2.49976139     3.10793660
H     -0.03783546    -2.65118086     3.87432528
H     -1.15383258    -1.69943792     1.91203410
H      0.04757349    -2.75556605     1.16929135
      20
Molecule      14147 -1911.00415922   CC1CC11CCCO1
C      0.00458241     1.52590935    -0.24327221
C      0.00652475     0.03553306     0.00964422
C      1.29514390    -0.77366610    -0.05022798
C      0.57255188    -0.56292661     1.25819943
C      1.18817043     0.21346393     2.42962741
C      0.79359907    -0.63526933     3.66104687
C      0.45835042    -1.99091795     3.02726197
O     -0.14553966    -1.66172916     1.78465824
H      0.90886760     2.00258053     0.14925737
H     -0.03748135     1.73980805    -1.31695622
H     -0.85759916     2.01246714     0.22691644
H     -0.87034633    -0.49020417    -0.36003851
H      1.24991731    -1.76389806    -0.48993850
H      2.22555130    -0.23722214    -0.21672518
H      2.27489710     0.28012047     2.32492720
H      0.80347279     1.23429879     2.50102159
H      1.58535390    -0.69672461     4.41166937
H     -0.09819810    -0.22252946     4.14157035
H      1.37172540    -2.58882128     2.87292629
H     -0.25512140    -2.58896478     3.59983429
      20
Molecule      14148 -1908.54745965   CC1CC11CCOC1
C     -0.07114035     1.51294921    -0.14756458
C      0.04568888     0.01183436    -0.00509695
C      1.38105423    -0.68219609    -0.14577951
C      0.68799864    -0.64327567     1.19319659
C      1.26526583     0.12308251     2.39010033
C      0.74307394    -0.69216270     3.58693492
O      0.60513040    -2.02123083     3.10680413
C      0.06978240    -1.91128134     1.79781103
H      0.82519361     2.02328421     0.21884640
H     -0.20186101     1.79533546    -1.19798554
H     -0.92894483     1.90624901     0.41033562
H     -0.80415771    -0.53398736    -0.41300191
H      1.42801196    -1.62772280    -0.67797883
H      2.25937229    -0.05547941    -0.27596042
H      2.35947103     0.11120223     2.36865538
H      0.94233278     1.16673538     2.43459140
H      1.42280778    -0.71118622     4.44235841
H     -0.23099328    -0.30089332     3.92612906
H     -1.03010902    -1.82340714     1.83862523
H      0.32086093    -2.82601621     1.25235485
      18
Molecule      14149 -1722.40807084   CC1CC11COCO1
C      0.01859625     1.54104245    -0.19888204
C     -0.00552951     0.04569136     0.02722114
C      1.27023111    -0.78549990    -0.03893959
C      0.54873208    -0.57182278     1.26619911
C      1.16292777     0.17295437     2.45705520
O      0.91080274    -0.68448359     3.56793522
C      0.52187936    -1.92752080     3.02803822
O     -0.16708383    -1.64660373     1.83470666
H      0.93109472     1.99522752     0.20185114
H     -0.01918288     1.77350541    -1.26843422
H     -0.83517356     2.03226873     0.28046362
H     -0.89073420    -0.45941898    -0.35081363
H      1.20991155    -1.77030350    -0.48847357
H      2.21090087    -0.26408268    -0.19486203
H      2.24069111     0.33584351     2.32362986
H      0.68350129     1.13754854     2.65565541
H      1.40688727    -2.55914975     2.82689851
H     -0.15443949    -2.42926987     3.72515553
      19
Molecule      14150 -1786.55271627   CC1NC11CCOC1
C     -0.04072326     1.50651805    -0.22722625
C      0.03391003     0.01598041    -0.00208965
N      1.37496488    -0.60182968    -0.03834546
C      0.60773734    -0.60563680     1.21703609
C      1.19649328     0.13975767     2.41987214
C      0.83204423    -0.77941067     3.60160315
O      0.67830894    -2.08038904     3.04475856
C      0.02703069    -1.89609609     1.80097759
H      0.81442658     2.01115459     0.22903948
H     -0.03255457     1.73605991    -1.29807685
H     -0.96024766     1.92317860     0.19893850
H     -0.77378144    -0.54750106    -0.47270631
H      1.33662335    -1.51613814    -0.48359658
H      2.27892531     0.22279201     2.29607798
H      0.79061366     1.14749154     2.54188412
H      1.60282394    -0.83526478     4.37361516
H     -0.10923767    -0.45355221     4.07455555
H     -1.06346112    -1.79842881     1.94522040
H      0.21328899    -2.77797161     1.17928903
      20
Molecule      14151 -1917.62061906   CC1OC11CCCC1
C      0.10200875     1.48602383    -0.30188359
C      0.04398211     0.01117996     0.00432177
O      1.29304659    -0.68630388     0.09933346
C      0.47456117    -0.58205848     1.27787572
C      1.06643497     0.19798962     2.46126319
C      0.77344541    -0.67242121     3.70471873
C      0.63887504    -2.10130815     3.14578430
C     -0.11216847    -1.88418165     1.82201415
H      0.87674717     1.98329822     0.28609026
H      0.32360493     1.64698637    -1.36223521
H     -0.86144460     1.96162956    -0.08642540
H     -0.71568840    -0.53656772    -0.56033887
H      2.14347476     0.30059654     2.29527786
H      0.65581791     1.20759110     2.55214384
H      1.54492773    -0.58083326     4.47377464
H     -0.17564796    -0.36721538     4.16166621
H      1.63250994    -2.51962787     2.94499097
H      0.12581751    -2.78347557     3.82895328
H     -1.18395070    -1.75281595     2.02043759
H     -0.00130614    -2.69638273     1.09988266
      18
Molecule      14152 -1725.74328367   CC1OC11CCOC1
C     -0.08175104     1.52759138    -0.09013904
C     -0.02703157     0.03199466     0.08450984
O      1.25011325    -0.60245827    -0.08758662
C      0.64060350    -0.63901368     1.20639166
C      1.36942285     0.04089327     2.36730971
C      1.14395306    -0.94789386     3.52509763
O      0.97797232    -2.22027647     2.91162975
C      0.20005008    -2.00018591     1.74674649
H      0.76488344     2.01465213     0.39906262
H     -0.05604455     1.78730377    -1.15349498
H     -1.01024122     1.93020846     0.32974064
H     -0.84610490    -0.50983906    -0.39637283
H      2.43041156     0.11993306     2.11511711
H      0.99459458     1.04295614     2.58943690
H      1.98523737    -1.01611227     4.21828220
H      0.24209776    -0.67626478     4.09890941
H     -0.87539753    -1.98790833     1.99434102
H      0.39186410    -2.80406487     1.03225628
      19
Molecule      14153 -1779.78000657   CN1CC11CCOC1
C     -0.15921385     1.42800196    -0.13752811
N      0.06145367     0.00198253     0.03459754
C      1.42678671    -0.48961227    -0.13130205
C      0.77829004    -0.49016903     1.20846687
C      1.27014497     0.37841229     2.37371498
C      0.64997204    -0.33305251     3.58673443
O      0.60538916    -1.70642420     3.22828983
C      0.20526649    -1.75368869     1.86762974
H      0.69606687     2.05897461     0.15570759
H     -0.37411602     1.62485251    -1.19267216
H     -1.03134121     1.73896422     0.44743648
H      1.53996576    -1.41260099    -0.69648100
H      2.21383018     0.24611691    -0.30275091
H      2.36202150     0.35487395     2.43767640
H      0.96059438     1.42336718     2.29554425
H      1.23762340    -0.24204892     4.50336365
H     -0.36496317     0.05113703     3.78432259
H     -0.89184412    -1.74275984     1.77096141
H      0.58356442    -2.68429252     1.43552363
      20
Molecule      14154 -1911.86321969   OC1CC11CCCC1
O     -0.11375202     1.43507421    -0.07654583
C     -0.07005216     0.03831545    -0.01237149
C     -0.52063462    -0.67092846     1.23955879
C     -1.37979873    -0.70022479    -0.00891133
C     -2.70152708     0.07338113    -0.06620563
C     -3.41513016    -0.50438205    -1.30106003
C     -3.02761016    -1.99215295    -1.26978605
C     -1.54123885    -1.98005433    -0.84930868
H      0.54718246     1.78189145     0.53130005
H      0.74591803    -0.41307548    -0.58014806
H     -0.00181608    -1.57569962     1.54281632
H     -0.86352226    -0.04470122     2.05839302
H     -3.29632938    -0.12881212     0.83360302
H     -2.53940618     1.15172705    -0.11924452
H     -4.49637276    -0.33931881    -1.28673240
H     -3.02367313    -0.03553263    -2.21228627
H     -3.62638330    -2.51014836    -0.51073343
H     -3.19480052    -2.50670041    -2.22034819
H     -0.89656233    -1.93453189    -1.73552725
H     -1.25924542    -2.88223082    -0.29739941
      18
Molecule      14155 -1723.36000270   OC1CC11CCCO1
O      0.10625908     1.18850668    -0.30176048
C     -0.04641257    -0.17303707    -0.02593530
C     -0.55200834    -0.61944203     1.33708764
C     -1.44955746    -0.69031204     0.13982218
C     -2.66307629     0.20855514    -0.10194232
C     -3.56360279    -0.66535531    -1.01076631
C     -2.61058204    -1.78286423    -1.46183484
O     -1.73067395    -1.97576797    -0.35865498
H      0.83488714     1.52395458     0.23101470
H      0.65458210    -0.83877990    -0.52892660
H     -0.16857621    -1.55142038     1.73822313
H     -0.76538258     0.15353878     2.06888934
H     -3.16848950     0.47122929     0.83092816
H     -2.35493150     1.13807881    -0.58509870
H     -4.39034177    -1.09153472    -0.43574539
H     -3.98854429    -0.11184869    -1.85145503
H     -3.10247269    -2.73641804    -1.66818960
H     -2.04502082    -1.47803394    -2.35664470
      18
Molecule      14156 -1721.09469352   OC1CC11CCOC1
O     -0.21936831     1.43653819    -0.18056814
C     -0.11926620     0.04449814    -0.11187096
C     -0.41348631    -0.66723349     1.18763120
C     -1.39669113    -0.73210538     0.04335111
C     -2.74200875    -0.02189870     0.05634974
C     -3.34518020    -0.53345126    -1.25495445
O     -2.91411277    -1.88709893    -1.36565377
C     -1.63198509    -2.01506259    -0.75757669
H      0.50416780     1.81460227     0.32966744
H      0.64473867    -0.38943640    -0.75949775
H      0.16062759    -1.55506512     1.43664707
H     -0.68317692    -0.04665559     2.03695508
H     -3.34871804    -0.34975845     0.90782963
H     -2.63659553     1.06348952     0.09229706
H     -4.43859419    -0.52991454    -1.27379567
H     -2.98115565     0.06349783    -2.10649235
H     -0.85377595    -2.16117354    -1.52245753
H     -1.64828931    -2.90765108    -0.11887493
      16
Molecule      14157 -1534.36293577   OC1CC11COCO1
O     -0.02354899     1.24741469    -0.32593264
C     -0.06757880    -0.12626042    -0.07963718
C     -0.47063712    -0.63296520     1.29801095
C     -1.42486932    -0.72525826     0.15120879
C     -2.70977981     0.09013930    -0.00481901
O     -3.54872828    -0.75394989    -0.79483145
C     -2.71591226    -1.75327278    -1.33143484
O     -1.71236219    -1.99869611    -0.37001376
H      0.72083003     1.61860782     0.15950148
H      0.64367013    -0.73413253    -0.63798592
H     -0.01867808    -1.55321073     1.65185804
H     -0.68362835     0.10824321     2.06215438
H     -3.21537680     0.27794503     0.94760095
H     -2.51505565     1.04586009    -0.50433680
H     -3.29532247    -2.66734660    -1.48507420
H     -2.26272969    -1.41800120    -2.28220951
      20
Molecule      14158 -1944.07265322   CC1(C)C2CC1C=C2
C     -0.14118949     1.51574289     0.00477673
C     -0.02696458    -0.01469732     0.00844764
C     -1.43467008    -0.57579598    -0.20225777
C      1.17385546    -0.61217017    -0.85342748
C      2.11812757    -0.17770718     0.32087770
C      0.87812805    -0.62936166     1.16809821
C      0.86571837    -2.11731601     0.79683112
C      1.05922928    -2.10606470    -0.52609724
H      0.80240023     2.04269147     0.14646449
H     -0.56980282     1.85702895    -0.94478479
H     -0.82337711     1.84228550     0.79840696
H     -1.84938626    -0.21479679    -1.15086179
H     -1.45775757    -1.66532184    -0.21434295
H     -2.10488084    -0.22870730     0.59304302
H      1.34639872    -0.31208082    -1.88803170
H      3.02585194    -0.76996690     0.44862673
H      2.35431964     0.88576315     0.36448949
H      0.74636734    -0.34694976     2.21361924
H      0.71407511    -2.94782917     1.47153429
H      1.10920221    -2.92485666    -1.22969899
      18
Molecule      14159 -1755.51045035   CC1(C)C2OC1C=C2
C     -0.07954909     1.49802698     0.00736097
C     -0.05872679    -0.03154570    -0.00632449
C     -1.43911801    -0.57163092    -0.36157161
C      1.24509954    -0.62595649    -0.68519213
O      1.98355821    -0.20421020     0.50674853
C      0.77063359    -0.64917118     1.19576820
C      0.77930727    -2.14999480     0.86764840
C      1.10592557    -2.13402950    -0.42709293
H      0.89935396     1.90664261     0.25823415
H     -0.38186088     1.88569850    -0.97238835
H     -0.81096254     1.86445614     0.73699301
H     -1.74907101    -0.20089931    -1.34540195
H     -1.47422894    -1.66136597    -0.38119636
H     -2.18219756    -0.21750215     0.36218140
H      1.65381590    -0.26030969    -1.62749834
H      0.68145150    -0.30785205     2.22738251
H      0.55283620    -2.96964236     1.53324420
H      1.22703169    -2.93667828    -1.13928516
      18
Molecule      14160 -1765.41945237   CC1(O)C2CC1C=C2
C     -0.13913647     1.57417837     0.00194397
C     -0.01100013     0.05719643    -0.00782009
O     -1.31112414    -0.40612250    -0.22778827
C      1.17660871    -0.57200886    -0.87098506
C      2.10885288    -0.20226643     0.33031836
C      0.84756200    -0.61284510     1.16068674
C      0.74258864    -2.08492192     0.75084965
C      0.95701784    -2.05831840    -0.57317172
H      0.80413666     2.09355652     0.16688961
H     -0.55694564     1.90554476    -0.95365390
H     -0.84175455     1.87005884     0.78699040
H     -1.26211453    -1.37152561    -0.23954415
H      1.37992982    -0.26389174    -1.89663471
H      2.98900032    -0.83391066     0.46017586
H      2.38385126     0.85107096     0.39599956
H      0.71494088    -0.34642652     2.20933468
H      0.53019619    -2.92203955     1.40101993
H      0.96594042    -2.86798090    -1.28938691
      17
Molecule      14161 -1637.67797728   CC1(O)C2NC1C=C2
C     -0.11954127     1.51210603    -0.04880408
C     -0.01658608    -0.00565248    -0.02050183
O     -1.25898594    -0.59259789    -0.29641377
C      1.28610661    -0.62330396    -0.71149385
N      1.99346389    -0.14871986     0.52724634
C      0.74530158    -0.63566612     1.20963283
C      0.70111125    -2.12965186     0.84212341
C      1.06569272    -2.11876514    -0.44379931
H      0.83487043     1.97719339     0.19280893
H     -0.42713570     1.85155442    -1.04723790
H     -0.87747023     1.84918413     0.66705914
H     -1.75596514     0.01003884    -0.85738264
H      1.66665364    -0.29135645    -1.67868130
H      2.78038046    -0.76039236     0.74518984
H      0.56360912    -0.32381394     2.23907621
H      0.37651222    -2.94429040     1.47277830
H      1.12070890    -2.92412855    -1.16177028
      16
Molecule      14162 -1572.57763492   CC1(O)C2OC1C=C2
C     -0.10733501     1.50950823    -0.04415799
C     -0.04117278    -0.01032872    -0.02734977
O     -1.28805179    -0.58067828    -0.31231167
C      1.26890408    -0.62746181    -0.68902160
O      1.96496751    -0.21062720     0.52796190
C      0.73293690    -0.63995158     1.18895884
C      0.69823211    -2.13532093     0.84513727
C      1.06678925    -2.12449344    -0.43776553
H      0.85895636     1.94587542     0.20732716
H     -0.39833950     1.86764375    -1.04040683
H     -0.85748371     1.86267938     0.67174925
H     -1.79014955     0.03984613    -0.84886554
H      1.71800219    -0.26866166    -1.61514885
H      0.62336477    -0.30051940     2.21877288
H      0.40880787    -2.94767313     1.49417525
H      1.16629972    -2.92733650    -1.15246597
      22
Molecule      14163 -2090.57917148   CC1(C)C2CC1CC2
C     -0.11668366     1.51629441     0.01055827
C     -0.03998950    -0.01691592     0.00571750
C     -1.46824329    -0.54139277    -0.17065149
C      1.10882867    -0.61050522    -0.89479879
C      2.09151597    -0.25540450     0.25954945
C      0.86421068    -0.62919772     1.14175738
C      0.78366588    -2.14695173     0.87531132
C      0.97080025    -2.13265355    -0.68251481
H      0.84609062     2.01453597     0.13109942
H     -0.55625004     1.87613842    -0.92707787
H     -0.76706482     1.86005944     0.82338990
H     -1.89846835    -0.16627435    -1.10681416
H     -1.54306272    -1.62911330    -0.18978472
H     -2.10865049    -0.18260854     0.64381749
H      1.26550497    -0.25962401    -1.91688703
H      2.98229704    -0.88273049     0.36078833
H      2.38283007     0.79167351     0.30414491
H      0.77364929    -0.29722566     2.17805956
H      1.58524981    -2.68769401     1.38675284
H     -0.16404656    -2.59119121     1.18955399
H      0.12544669    -2.56910155    -1.22023790
H      1.87188849    -2.66577212    -0.99927420
      20
Molecule      14164 -1900.19844617   CC1(C)C2CC1OC2
C     -0.13106562     1.52635182     0.00649800
C     -0.02438614    -0.00176095     0.01549842
C     -1.39950880    -0.59079441     0.33514573
C      0.80564209    -0.61025645    -1.18953019
C      2.09786424    -0.21423805    -0.40402730
C      1.19578207    -0.61503204     0.78347120
O      1.03276498    -2.03325482     0.58466937
C      0.76953266    -2.10117130    -0.84001465
H      0.78271506     2.04134848    -0.29324978
H     -0.92215829     1.83909635    -0.68488951
H     -0.40935449     1.89482477     1.00048079
H     -2.08217634    -0.47396929    -0.51483031
H     -1.34345566    -1.64800775     0.59647424
H     -1.84882317    -0.06442302     1.18467692
H      0.62763692    -0.32445527    -2.22672509
H      2.98640604    -0.83076376    -0.55741297
H      2.35601089     0.84026292    -0.45720793
H      1.42124481    -0.41890963     1.83165681
H     -0.19695620    -2.58231171    -1.02291853
H      1.55400643    -2.68150496    -1.33977873
      20
Molecule      14165 -1904.93739768   CC1(C)C2CCC1O2
C     -0.16041891     1.60068950    -0.00545250
C     -0.00894055     0.08260586     0.00790961
C     -1.35036675    -0.58645040    -0.30175607
C      1.18100914    -0.60745381    -0.73388764
C      2.44834470     0.12099853    -0.24264666
C      2.10624009     0.10034657     1.28389664
C      0.75469904    -0.63321341     1.16845756
O      1.09296955    -1.70322129     0.23065888
H      0.76581955     2.13615696     0.20919554
H     -0.51951777     1.93843532    -0.98441304
H     -0.90458079     1.91514127     0.73531299
H     -1.72027416    -0.27308059    -1.28485980
H     -1.25956291    -1.67342541    -0.29610333
H     -2.10620194    -0.29636549     0.43722296
H      1.12212807    -0.92598827    -1.77608073
H      3.34269733    -0.45891069    -0.47859993
H      2.56825771     1.12470133    -0.65798265
H      2.81775154    -0.49057501     1.86389456
H      2.03163650     1.09231265     1.73637980
H      0.25859578    -0.97816548     2.07729621
      20
Molecule      14166 -1910.32833152   CC1(O)C2CC1CC2
C     -0.14594335     1.52333129    -0.02964630
C     -0.00810252     0.00404553    -0.01122109
O     -1.29601365    -0.57988955    -0.11217565
C      1.13411085    -0.60626319    -0.90282839
C      2.09491098    -0.26657653     0.27387956
C      0.84518552    -0.61220614     1.13670203
C      0.70372165    -2.12398701     0.86201929
C      0.91637581    -2.11710881    -0.69159824
H      0.80225629     2.05096185     0.08399502
H     -0.58484014     1.85034189    -0.98175026
H     -0.81620256     1.84352336     0.77439602
H     -1.77814162    -0.12612427    -0.81087949
H      1.31720303    -0.25506588    -1.92037151
H      2.96778348    -0.91309049     0.39731777
H      2.40397011     0.77670822     0.32067918
H      0.73603244    -0.27201717     2.16771811
H      1.46774195    -2.70055961     1.39114818
H     -0.27801766    -2.50700719     1.14319629
H      0.03900716    -2.48673330    -1.22512299
H      1.78643726    -2.70095739    -1.00491923
      18
Molecule      14167 -1720.63284655   CC1(O)C2CC1OC2
C     -0.14673467     1.57489720    -0.00609803
C     -0.00139086     0.06313707     0.02953638
O     -1.26059533    -0.45919784     0.36453884
C      0.78669060    -0.59841985    -1.18503808
C      2.09412640    -0.24304843    -0.41262859
C      1.19829546    -0.56918425     0.79660713
O      0.91696839    -1.98014090     0.63663421
C      0.65729004    -2.07047843    -0.79810250
H      0.75008915     2.08930552    -0.35357682
H     -0.97067636     1.83530455    -0.67757212
H     -0.40220271     1.94942685     0.98980330
H     -1.09285471    -1.32106377     0.76947575
H      0.61161421    -0.32338066    -2.22438179
H      2.95585138    -0.89691424    -0.56020498
H      2.39029359     0.80125582    -0.48491278
H      1.44424612    -0.36575774     1.83831410
H     -0.34318084    -2.48076735    -0.96766764
H      1.40133963    -2.72102163    -1.26937352
      18
Molecule      14168 -1721.98889451   CC1(O)C2CCC1O2
C     -0.17995727     1.66352618    -0.01004229
C     -0.00068146     0.16060010    -0.01533374
O     -1.25247758    -0.40380444    -0.33364011
C      1.17033229    -0.54859247    -0.76809376
C      2.45814271     0.09544610    -0.23350457
C      2.09311300     0.04653060     1.28876842
C      0.71238394    -0.60995617     1.14167231
O      0.98596624    -1.67431099     0.16230032
H      0.74140392     2.19698759     0.22813757
H     -0.53071436     1.99555493    -0.99186673
H     -0.94242125     1.94039575     0.72428962
H     -1.11487388    -1.36054739    -0.33139476
H      1.09887351    -0.82750895    -1.82001652
H      3.33169910    -0.51345820    -0.47422071
H      2.62511050     1.10577719    -0.61501010
H      2.77156554    -0.58852449     1.86167041
H      2.05439339     1.02929595     1.76507352
H      0.17615739    -0.95115103     2.02795056
      20
Molecule      14169 -1968.35350461   CC1(C)C2CC=CC12
C     -0.09077608     1.54911746     0.01945808
C      0.02857511     0.03936038    -0.01370095
C     -1.18822091    -0.67086522     0.55580472
C      0.71131196    -0.67946434    -1.15661710
C      1.65118027     0.08236815    -2.09572347
C      2.78501521     0.52543174    -1.19301333
C      2.62303350     0.09298784     0.06063648
C      1.35980726    -0.67660936     0.22789942
H      0.82463376     2.04830956    -0.30292270
H     -0.90779741     1.88370562    -0.63130450
H     -0.31906870     1.89478968     1.03465877
H     -2.09362676    -0.41336310    -0.00701177
H     -1.07258732    -1.75880906     0.51997341
H     -1.35655881    -0.38633355     1.60124676
H      0.22808402    -1.57301641    -1.53718179
H      2.01116746    -0.56216510    -2.90865394
H      1.15970368     0.93667054    -2.58142755
H      3.60256992     1.14549918    -1.54423674
H      3.30503020     0.28598717     0.88147981
H      1.34621709    -1.54767052     0.87622355
      17
Molecule      14170 -1671.40786626   CC1(C)C2OC=NC12
C     -0.06047572     1.55431478     0.03383029
C      0.03587864     0.04443228     0.03911001
C     -1.19138052    -0.66616545    -0.50639439
C      1.32910872    -0.66876209    -0.25686110
O      2.53762088     0.07098465    -0.11636931
C      2.60669503     0.39478361     1.20255503
N      1.69057712    -0.00958504     1.98613152
C      0.74785053    -0.72153270     1.15512284
H      0.79952520     2.03475077     0.50242726
H     -0.13720134     1.92897872    -0.99286941
H     -0.95505907     1.87748700     0.57729546
H     -1.39720481    -0.35522573    -1.53694006
H     -1.06519316    -1.75368280    -0.50523917
H     -2.07446324    -0.43375332     0.09911983
H      1.41331368    -1.47166470    -0.97950041
H      3.47047273     0.98706584     1.47900418
H      0.26314842    -1.58098682     1.60440245
      18
Molecule      14171 -1782.24862882   CC1(O)C2CC=CC12
C     -0.10732248     1.57401794     0.06003107
C      0.03317573     0.07345457    -0.02262419
O     -1.11216900    -0.62073680     0.41383669
C      0.68915225    -0.65339018    -1.15842118
C      1.64185500     0.08746125    -2.09869212
C      2.78867620     0.50099143    -1.19785257
C      2.62474485     0.06762153     0.05570374
C      1.34594448    -0.67334124     0.22833227
H      0.80279353     2.09047030    -0.24874676
H     -0.93619537     1.91022593    -0.57160117
H     -0.32775705     1.87897355     1.09111140
H     -1.23840052    -0.41679164     1.34748292
H      0.15595106    -1.52384013    -1.52102480
H      1.98356017    -0.56331475    -2.91445174
H      1.16657083     0.95287542    -2.58016797
H      3.62002348     1.10044770    -1.55173574
H      3.31688613     0.24191245     0.87222071
H      1.28808446    -1.54357586     0.87363459
      15
Molecule      14172 -1483.66017068   CC1(O)C2OC=NC12
C     -0.08429807     1.59528140     0.00663034
C      0.03313943     0.09374699     0.04776043
O     -1.10830707    -0.60558562    -0.38304442
C      1.30660742    -0.66586011    -0.24065633
O      2.54073791     0.02876464    -0.09719538
C      2.60609713     0.36824812     1.21898080
N      1.66256288     0.01825836     1.99598726
C      0.70543656    -0.67794750     1.16712754
H      0.77065817     2.08975343     0.47007103
H     -0.15605090     1.94851291    -1.02898588
H     -0.98868178     1.90400315     0.53917143
H     -1.21455030    -0.44445840    -1.32811316
H      1.34352388    -1.48195287    -0.95142827
H      3.49238997     0.92374771     1.49968894
H      0.16755008    -1.50797681     1.60853770
      22
Molecule      14173 -2099.20366162   CC1(C)C2CCCC12
C      0.02192890     1.57331402     0.06469111
C      0.06008330     0.05615593     0.03612840
C     -1.25562821    -0.54089386    -0.44169409
C      1.29529164    -0.73098900    -0.35770755
C      2.67203801    -0.07757439    -0.37534891
C      2.91982764     0.49046522     1.05018595
C      1.84695811    -0.14316857     1.97951319
C      0.79336717    -0.77087497     1.07470061
H      0.95027376     2.02933405     0.40879312
H     -0.18801070     1.96961597    -0.93619499
H     -0.78065188     1.92315985     0.72529384
H     -1.49934441    -0.19866353    -1.45485210
H     -1.21858700    -1.63460960    -0.46021638
H     -2.08385000    -0.24665293     0.21441091
H      1.14359617    -1.57666964    -1.02196149
H      3.41691546    -0.84399064    -0.61664856
H      2.76800423     0.69963009    -1.14218713
H      3.93141691     0.26231100     1.39829876
H      2.84234020     1.58058194     1.05334154
H      2.29191981    -0.93353748     2.59414894
H      1.43028964     0.59314722     2.67632501
H      0.27526180    -1.64567724     1.45639965
      20
Molecule      14174 -1909.22893493   CC1(C)C2CCOC12
C     -0.04034410     1.55884396     0.01520091
C      0.02054346     0.04636468    -0.01590479
C     -1.19575974    -0.64466721     0.57390555
C      0.68639261    -0.69673698    -1.17435945
C      1.63066987     0.05290080    -2.11401130
C      2.91730381     0.18420041    -1.26985814
O      2.50798915     0.12323067     0.10101832
C      1.34425140    -0.65962812     0.18131534
H      0.92315421     2.01161632    -0.22480481
H     -0.79123974     1.94179479    -0.68583768
H     -0.31930144     1.90364867     1.01738459
H     -2.10103292    -0.40423285     0.00381282
H     -1.08269722    -1.73382392     0.56944727
H     -1.36094077    -0.33017037     1.61084312
H      0.20179424    -1.59546383    -1.53930713
H      1.80839551    -0.51363067    -3.03205809
H      1.24042723     1.03323340    -2.40469723
H      3.61149806    -0.64124413    -1.48962565
H      3.44924359     1.12887981    -1.41586372
H      1.42565921    -1.52252741     0.83774503
      20
Molecule      14175 -1911.83686429   CC1(C)C2COCC12
C     -0.03416217     1.55787112     0.04764614
C      0.04417709     0.04072671     0.03027015
C     -1.24480992    -0.61828445    -0.43447946
C      1.31502318    -0.69148489    -0.35458333
C      2.64004083     0.04550497    -0.30475018
O      2.70613229     0.68542870     0.96908206
C      1.87985258    -0.01904212     1.89509527
C      0.81989531    -0.73350380     1.07818164
H      0.89548541     2.01888409     0.38261515
H     -0.26429112     1.93871131    -0.95452543
H     -0.84066243     1.88987383     0.71223158
H     -1.50420670    -0.29879179    -1.45066579
H     -1.16333622    -1.70997330    -0.43854944
H     -2.08151301    -0.34810377     0.22044583
H      1.24364050    -1.55817416    -1.00321792
H      3.46708191    -0.67202462    -0.42969974
H      2.75467165     0.82917167    -1.06245087
H      2.46647657    -0.75699584     2.46584575
H      1.48842849     0.72165476     2.60187616
H      0.37923492    -1.63152445     1.49812010
      18
Molecule      14176 -1720.40757065   CC1(C)C2OCOC12
C     -0.02416030     1.57950622    -0.01158806
C      0.04603051     0.06971592    -0.02483173
C     -1.12619161    -0.63177164    -0.68560418
C      1.38569617    -0.63799709    -0.17541198
O      2.54863549     0.13191609     0.04156766
C      2.74709702     0.11831010     1.44418775
O      1.46306983     0.06368571     2.04001673
C      0.66979006    -0.68303069     1.14259052
H     -0.07619727     1.96912014    -1.03427090
H     -0.92011417     1.91594749     0.52176023
H      0.84543487     2.02042731     0.47513546
H     -1.21933227    -0.33073131    -1.73509830
H     -1.01473514    -1.72117904    -0.66175132
H     -2.06531301    -0.38320446    -0.17864587
H      1.51280310    -1.48451930    -0.84352874
H      3.34557834    -0.76094438     1.73925777
H      3.24562511     1.04334803     1.74658776
H      0.20334430    -1.56684304     1.56736107
      20
Molecule      14177 -1913.18538214   CC1(O)C2CCCC12
C      0.00932898     1.63213993     0.03850240
C      0.06895135     0.12153120     0.04168419
O     -1.16867798    -0.45784589    -0.32250368
C      1.27014055    -0.71012893    -0.36213274
C      2.67645618    -0.12381524    -0.36701530
C      2.91068685     0.47856642     1.04535543
C      1.83819976    -0.14748595     1.97819912
C      0.75883503    -0.72713036     1.07403283
H      0.93706820     2.10278799     0.36484057
H     -0.20646577     2.00173000    -0.97237668
H     -0.79845029     1.97196249     0.69471728
H     -1.32358762    -0.25181853    -1.25140485
H      1.05831674    -1.54385786    -1.02359385
H      3.38704247    -0.93588161    -0.55840586
H      2.83507600     0.62020236    -1.15604951
H      3.92339140     0.27580721     1.40493879
H      2.81394393     1.56695017     1.02160917
H      2.27162675    -0.96664208     2.56259396
H      1.45244466     0.58068462     2.70028422
H      0.17820067    -1.56761554     1.43769925
      18
Molecule      14178 -1722.67099731   CC1(O)C2CCOC12
C     -0.07264047     1.58551265     0.04219919
C      0.02351349     0.08190922    -0.02775728
O     -1.11635490    -0.60486183     0.42971061
C      0.67082358    -0.66838322    -1.17314405
C      1.62985385     0.06124480    -2.11222216
C      2.92137022     0.15337929    -1.26994224
O      2.50860608     0.11633071     0.10188046
C      1.33284198    -0.64810854     0.18607033
H      0.87694279     2.06115091    -0.20800765
H     -0.85207654     1.96020284    -0.62903252
H     -0.33018218     1.89461201     1.06273480
H     -1.20781824    -0.42386276     1.37240411
H      0.14523410    -1.54997102    -1.51858982
H      1.78828265    -0.50557818    -3.03336945
H      1.26438713     1.05298630    -2.39607509
H      3.58514726    -0.69767520    -1.48425395
H      3.48550008     1.07787691    -1.42124020
H      1.37730349    -1.51443034     0.84056151
      18
Molecule      14179 -1725.36113040   CC1(O)C2COCC12
C     -0.04470485     1.59294724     0.02232560
C      0.04986695     0.08425197     0.03725116
O     -1.15650473    -0.55874027    -0.30874478
C      1.29605170    -0.68642483    -0.35588727
C      2.64378595     0.00809512    -0.30089138
O      2.70845804     0.66823737     0.96309242
C      1.86904967    -0.01515594     1.89431841
C      0.79189525    -0.70448850     1.07970353
H      0.88686934     2.06053449     0.34429425
H     -0.27261594     1.95056050    -0.99006243
H     -0.85525754     1.92138871     0.68075617
H     -1.36172483    -0.32198530    -1.22027513
H      1.17323505    -1.55027252    -0.99874078
H      3.44860023    -0.73803385    -0.40000749
H      2.79643751     0.77478327    -1.06890256
H      2.43873004    -0.76752505     2.46245156
H      1.49761795     0.73519739     2.60085443
H      0.29704573    -1.57672153     1.48941231
      16
Molecule      14180 -1533.13427223   CC1(O)C2OCOC12
C     -0.07330229     1.60444655     0.01031465
C      0.03069971     0.10256876     0.01993572
O     -1.09411524    -0.59732757    -0.44347886
C      1.34861449    -0.62868427    -0.22206509
O      2.53292707     0.12229289    -0.06936772
C      2.80875622     0.09766296     1.32135866
O      1.55624397     0.07458118     1.98474754
C      0.70472771    -0.66282585     1.13731961
H      0.82262393     2.06607462     0.42518165
H     -0.19985913     1.97239620    -1.01489047
H     -0.93907848     1.92298915     0.59851937
H     -1.18526847    -0.41953158    -1.38690981
H      1.39991128    -1.47840147    -0.89542322
H      3.39750037    -0.79862491     1.58003956
H      3.34598865     1.00820204     1.59854264
H      0.22703513    -1.53453845     1.57153315
      20
Molecule      14181 -1927.61872743   CC12CC3C1CC23C
C     -0.00495908     1.47932304    -0.01604928
C      0.02841412    -0.02452920    -0.06098920
C      0.58381541    -0.94157607    -1.17368589
C      0.06343656    -1.91853840    -0.10409366
C      0.52564487    -0.99740760     1.07116530
C     -0.85543594    -1.04297906     1.74926293
C     -1.17614364    -1.01196605     0.23806328
C     -2.52239247    -1.02289312    -0.43439513
H      1.00541901     1.89854732    -0.08274870
H     -0.58827090     1.88715785    -0.84965081
H     -0.45506365     1.84122860     0.91528607
H      0.06169583    -0.92858685    -2.13700434
H      1.66792754    -0.91694302    -1.33099166
H      0.07368538    -3.01012810    -0.10051640
H      1.51890347    -0.99173906     1.52403526
H     -1.11032519    -1.96493816     2.28374734
H     -1.15281814    -0.16915921     2.33982453
H     -3.11975072    -0.15298159    -0.13793135
H     -2.42395951    -1.00436824    -1.52568925
H     -3.09008214    -1.92115421    -0.16622151
      18
Molecule      14182 -1742.70298209   CC12CC3C1CC23O
C     -0.03384226     1.46991038    -0.02206632
C      0.01814730    -0.03243861    -0.06459803
C      0.57194052    -0.95303088    -1.17789887
C      0.07071264    -1.93463687    -0.10241207
C      0.51890212    -1.00472809     1.07084594
C     -0.86127687    -1.04876651     1.76219692
C     -1.15937431    -1.01671569     0.24937815
O     -2.37456121    -0.93982629    -0.40609123
H      0.96904213     1.90238164    -0.10877650
H     -0.64039986     1.86120657    -0.84598145
H     -0.47389734     1.82811192     0.91514465
H      0.03077462    -0.94679316    -2.12889788
H      1.65324282    -0.91874859    -1.34900225
H      0.08918315    -3.02586966    -0.09048116
H      1.50777228    -0.99395758     1.52512925
H     -1.10906645    -1.97184795     2.29797833
H     -1.15599943    -0.17189989     2.34743164
H     -2.88317899    -1.73278879    -0.20471911
      18
Molecule      14183 -1736.72030681   CC12CC3C1OC23C
C     -0.00062626     1.48867361    -0.02265390
C      0.04800911    -0.00983358    -0.09674369
C      0.61738527    -0.94693238    -1.18817838
C      0.08023230    -1.93885511    -0.13457523
C      0.46109337    -0.99877424     1.04275999
O     -0.85572411    -1.02580867     1.66586891
C     -1.12794743    -1.01109819     0.22419849
C     -2.54638450    -1.02819303    -0.24606401
H      1.00474664     1.92269700    -0.05335378
H     -0.57080980     1.91207115    -0.85707617
H     -0.47862270     1.80131098     0.91191522
H      0.11047486    -0.93645804    -2.15805563
H      1.70216391    -0.92649480    -1.33022776
H      0.08720766    -3.02869842    -0.12593378
H      1.34339135    -0.99973618     1.68287177
H     -3.08529329    -0.14862429     0.12012188
H     -2.58443858    -1.02737757    -1.34019360
H     -3.06121987    -1.92307893     0.11704925
      17
Molecule      14184 -1615.47982981   CC12CC3N1CC23O
C     -0.00777434     1.48620299    -0.02782257
C     -0.03338289    -0.01074770    -0.09848510
C      0.55888357    -0.94521699    -1.16602429
C      0.05828816    -1.86751509    -0.05382414
N      0.55423156    -0.90271013     1.04462472
C     -0.81007712    -0.94802535     1.72599351
C     -1.19820356    -0.98302548     0.25104991
O     -2.43597097    -0.95449953    -0.36836081
H      1.02124984     1.85576477    -0.07823848
H     -0.56895917     1.91422709    -0.86494974
H     -0.45699195     1.85228728     0.90108391
H      0.03033619    -0.99219189    -2.12055193
H      1.64289373    -0.89449684    -1.30062343
H      0.17301095    -2.94496928     0.07714886
H     -0.96143905    -1.85206883     2.32564397
H     -1.04422021    -0.05318912     2.31056680
H     -2.93559774    -1.73369182    -0.09994074
      19
Molecule      14185 -1798.78287582   CC12CN3C1CC23C
C      0.01841905     1.53012539    -0.00863893
C      0.02157374     0.02354125    -0.04436903
C      0.51957605    -0.93950834    -1.11927944
N      0.02170525    -1.93680765    -0.08022188
C      0.51850441    -0.98833508     1.03835050
C     -0.82579417    -1.05851296     1.76170115
C     -1.15967940    -0.97441561     0.26507547
C     -2.49370726    -1.09356283    -0.41070251
H      1.03516955     1.92879557    -0.09820383
H     -0.57385313     1.94224984    -0.83352451
H     -0.40639581     1.90630821     0.92879185
H     -0.01758488    -0.98636935    -2.07311338
H      1.60007869    -0.99959987    -1.29317943
H      1.53243360    -1.09300896     1.43007498
H     -1.05953186    -2.00879400     2.25064794
H     -1.10574541    -0.20478970     2.38475298
H     -3.15855606    -0.28144694    -0.09684116
H     -2.39773190    -1.04998810    -1.50071902
H     -2.97049307    -2.04423715    -0.15073016
      18
Molecule      14186 -1672.99923027   CC12NC3C1NC23C
C      0.01206877     1.46264309    -0.04060260
C      0.02121208    -0.03444718    -0.05625045
N      0.65786758    -0.87159246    -1.13165321
C      0.09578244    -1.88086874    -0.17651883
C      0.48514574    -1.01937861     1.05764791
N     -0.86949171    -1.03002748     1.69947675
C     -1.16887508    -1.03486561     0.22581549
C     -2.55495182    -1.04681511    -0.34398385
H      1.03079497     1.85636117    -0.11150249
H     -0.56691319     1.86641626    -0.87881853
H     -0.43885086     1.81791072     0.89099587
H      0.09146997    -0.83872096    -1.98492581
H      0.19029925    -2.96036525    -0.31520813
H      1.42227901    -1.01092607     1.61390540
H     -1.05978959    -1.95293832     2.10109281
H     -3.13847947    -0.20407384     0.03998609
H     -2.52185675    -0.97335023    -1.43714266
H     -3.08339086    -1.97163143    -0.08731731
      17
Molecule      14187 -1607.93904852   CC12NC3C1OC23C
C      0.03017396     1.47993325    -0.06535250
C      0.03026402    -0.01663222    -0.07022402
N      0.67530926    -0.87210967    -1.12607327
C      0.09936184    -1.88121180    -0.17954564
C      0.45087905    -1.01308204     1.05441095
O     -0.87253203    -1.09129138     1.65456151
C     -1.15440817    -1.02539752     0.21996041
C     -2.57066845    -1.05365404    -0.25381622
H      1.05185639     1.86821754    -0.12015123
H     -0.53271211     1.88205067    -0.91499860
H     -0.43442829     1.84468759     0.85633837
H      0.12569348    -0.84333657    -1.98957201
H      0.19110172    -2.95991428    -0.31003039
H      1.32850102    -1.02231832     1.69866302
H     -3.13017033    -0.20271458     0.14702513
H     -2.60413398    -1.00521182    -1.34757312
H     -3.06707118    -1.97505589     0.06573107
      16
Molecule      14188 -1549.86994977   CC12OC3C1CC23O
C      0.00587693     1.44534847    -0.09858919
C     -0.00416746    -0.04587742    -0.01687895
O      0.57588225    -0.82842415    -1.11109169
C      0.10964608    -1.83308158    -0.16977368
C      0.50776309    -1.02444296     1.09753456
C     -0.88895336    -1.15521018     1.74125473
C     -1.18917936    -1.03739996     0.22809252
O     -2.39519020    -0.95054376    -0.42548013
H      1.02995930     1.81871350    -0.19283485
H     -0.56938240     1.78093415    -0.96653650
H     -0.44157830     1.87879317     0.80136909
H      0.26016920    -2.88681366    -0.40308387
H      1.48876237    -1.00962970     1.56542155
H     -1.11700042    -2.11401954     2.21666696
H     -1.21945953    -0.32503311     2.37152915
H     -2.90546326    -1.74857627    -0.24946923
      16
Molecule      14189 -1542.63915816   CC12OC3C1OC23C
C      0.05596982     1.47125872    -0.09871087
C      0.02482838    -0.01828038    -0.03578291
O      0.60585873    -0.81482738    -1.11713455
C      0.12215970    -1.83564548    -0.20156234
C      0.45095366    -1.02655681     1.08309547
O     -0.88399683    -1.14378320     1.64744799
C     -1.15659417    -1.03420361     0.21389856
C     -2.55992785    -1.06716032    -0.28932044
H      1.08634570     1.83613125    -0.14874775
H     -0.48227964     1.83443033    -0.97964507
H     -0.41833641     1.88347321     0.79727209
H      0.26739605    -2.88610362    -0.45140306
H      1.31329723    -1.04562954     1.74865982
H     -3.14214028    -0.23985055     0.12809977
H     -2.55764647    -0.97965236    -1.38019527
H     -3.04874737    -2.00674850    -0.01447477
      16
Molecule      14190 -1557.01665511   OC12CC3C1CC23O
O      0.07082514     1.32007128     0.11966402
C      0.06357454    -0.05592608    -0.02540440
C      0.63662910    -0.93048685    -1.16004651
C      0.09632571    -1.93085471    -0.11267195
C      0.52948595    -1.02567203     1.09497872
C     -0.86570110    -1.10167126     1.75628950
C     -1.14064571    -1.05946968     0.23876565
O     -2.34054277    -1.14579377    -0.44489391
H     -0.36391803     1.70580491    -0.64880987
H      0.11357212    -0.90405483    -2.12074348
H      1.72149809    -0.90399338    -1.30066608
H      0.12109652    -3.01796765    -0.12415605
H      1.51182482    -1.02741207     1.56140574
H     -1.11391944    -2.03267896     2.27496506
H     -1.17319861    -0.22985022     2.34164146
H     -2.92095352    -0.44730771    -0.12314079
      18
Molecule      14191 -1762.44694002   CC12CC3C(C1)OC23
C     -0.05922656     1.50439949     0.04799949
C     -0.01779045    -0.00288891    -0.01150542
C      0.37385289    -0.78426545    -1.30054118
C     -0.42781044    -1.93624860    -0.67632722
C     -0.01383974    -2.09051428     0.84291419
C      0.78234761    -0.79049072     1.05369116
O     -1.34880114    -1.67340298     1.26733438
C     -1.34080541    -0.92806468     0.04588254
H      0.94245267     1.93640835    -0.06218007
H     -0.68619710     1.91840167    -0.74944781
H     -0.46437664     1.84812519     1.00625806
H     -0.13228004    -0.40103179    -2.19241983
H      1.43942462    -0.91589206    -1.51243021
H     -0.78934305    -2.81475169    -1.20735335
H      0.31877843    -3.02544482     1.29187878
H      1.84738732    -0.85814509     0.81357955
H      0.65511659    -0.42488713     2.07529213
H     -2.30286352    -0.53926120    -0.28702776
      20
Molecule      14192 -1950.82151756   CC12CC3C(CC13)C2
C     -0.03177321     1.49808374     0.07355461
C      0.03164328    -0.01056279     0.03501033
C      0.91006728    -0.77964113    -0.99601175
C      0.82558816    -1.91626168     0.03002270
C     -0.69464261    -2.13817974     0.45216141
C     -0.29909465    -1.73969793     1.89947151
C      0.74304282    -0.86957155     1.18398188
C     -1.28744865    -0.81355232    -0.07021160
H      0.96793011     1.93944732     0.15054972
H     -0.50166484     1.89790531    -0.83319414
H     -0.61832854     1.84859623     0.93078469
H      0.51346657    -0.91737647    -2.00825026
H      1.92864035    -0.38110511    -1.05142431
H      1.49016377    -2.77952371     0.04997061
H     -1.22614068    -3.06510405     0.23657808
H     -1.06405004    -1.27503872     2.53139617
H      0.18307354    -2.55636106     2.44589592
H      1.61949592    -0.43212411     1.66329786
H     -2.08921253    -0.43457706     0.57222669
H     -1.66093234    -0.85929032    -1.09796902
      18
Molecule      14193 -1764.37339409   CC12CC3C(CC13)O2
C     -0.09894508     1.47686603     0.06798745
C      0.08424944    -0.01318691     0.04717489
C      0.94009251    -0.78493554    -0.99083129
C      0.80775633    -1.91797538     0.03308919
C     -0.72833619    -1.98479848     0.42934854
C     -0.34565066    -1.66404603     1.89178553
C      0.77403752    -0.87050906     1.20380656
O     -1.17608177    -0.71092908    -0.05417537
H      0.86937909     1.98374973     0.11126048
H     -0.62184320     1.80961140    -0.83475368
H     -0.69155615     1.78217714     0.93585808
H      0.51699388    -0.89622021    -1.99276832
H      1.97054425    -0.42061567    -1.03985492
H      1.40038929    -2.83065816     0.04601450
H     -1.40988577    -2.78088398     0.13321115
H     -1.09644775    -1.14838336     2.49626913
H      0.05764703    -2.52935023     2.42568341
H      1.65956876    -0.47073930     1.69529334
      18
Molecule      14194 -1765.24688727   CC12CC3CC1C3O2
C      0.06185115     1.48368848    -0.07214669
C      0.00922140    -0.01094386     0.04867305
C     -1.31135456    -0.78913396    -0.15229359
C     -0.73379996    -2.11809630     0.37295212
C     -0.43341323    -1.76116060     1.85349114
C      0.63857222    -0.83826250     1.25248862
C      0.80665124    -1.78966825     0.05364823
O      0.87537225    -0.72921187    -0.89829346
H      1.08379723     1.85096274     0.05720966
H     -0.29455880     1.80131666    -1.05788665
H     -0.57429737     1.94884698     0.68772621
H     -2.15107686    -0.42773657     0.44852532
H     -1.58770474    -0.79626273    -1.20890406
H     -1.21391176    -3.05240834     0.08783998
H     -1.24650789    -1.33302588     2.44759642
H      0.02899314    -2.58506858     2.40521763
H      1.46696184    -0.38977665     1.79927759
H      1.53795377    -2.58784840    -0.06352901
      17
Molecule      14195 -1641.03766297   CC12CC3NC1C3O2
C      0.06157294     1.49188175    -0.07696686
C      0.00064958    -0.00246164     0.03321894
C     -1.31434232    -0.78814484    -0.15399128
C     -0.71677915    -2.10173662     0.39512102
N     -0.36648068    -1.78643294     1.81115522
C      0.62562354    -0.87093526     1.24216395
C      0.81535314    -1.78900170     0.03254122
O      0.86709809    -0.72254543    -0.90797862
H      1.08408802     1.85203900     0.06915258
H     -0.27951532     1.82447269    -1.06321474
H     -0.58080715     1.95440011     0.67946218
H     -2.15672905    -0.43809702     0.45094703
H     -1.59723833    -0.81378599    -1.20882794
H     -1.21227927    -3.05085963     0.19677124
H     -1.12191626    -1.34206743     2.33363592
H      1.40868470    -0.43910189     1.86498167
H      1.54041865    -2.58886897    -0.09586462
      17
Molecule      14196 -1639.80523438   CC12CC3OC1C3N2
C      0.02077606     1.49934786    -0.02320899
C      0.01753462    -0.00541787     0.00637800
C     -1.31003469    -0.79643195    -0.13610990
C     -0.70990246    -2.08658869     0.44181816
O     -0.39931280    -1.66632530     1.80461722
C      0.63767464    -0.89660664     1.19916269
C      0.82480868    -1.85890007     0.02338375
N      0.95502221    -0.73679131    -0.90504302
H      1.03637646     1.88792524     0.09502220
H     -0.37619319     1.87979938    -0.97178161
H     -0.60258919     1.89995885     0.78291288
H     -2.12987612    -0.43857225     0.49074523
H     -1.63613659    -0.85694132    -1.17926920
H     -1.24163768    -3.03464270     0.38285204
H      1.39623627    -0.48949231     1.86451869
H      1.50962651    -2.70390255    -0.02444685
H      0.58350354    -0.89778832    -1.84166306
      16
Molecule      14197 -1575.74844027   CC12CC3OC1C3O2
C      0.05325232     1.48501592    -0.05155948
C      0.00057222    -0.01012131     0.03724752
C     -1.31377749    -0.80281027    -0.13904583
C     -0.69136379    -2.09817132     0.40558730
O     -0.39667952    -1.71926408     1.78569965
C      0.62680085    -0.90040464     1.22277098
C      0.83176025    -1.79923596     0.00713964
O      0.86576797    -0.71850825    -0.91775375
H      1.07607056     1.84831625     0.08391047
H     -0.30550414     1.83016070    -1.02689006
H     -0.58012178     1.92962547     0.72245964
H     -2.14232158    -0.47546667     0.49200398
H     -1.60635461    -0.83306528    -1.19048522
H     -1.19506707    -3.05735668     0.30702374
H      1.36481787    -0.49410789     1.91255028
H      1.55684797    -2.59616824    -0.14405003
      19
Molecule      14198 -1822.58179994   CC12CN3C(CC13)C2
C     -0.05504135     1.50835791     0.07761214
C      0.01933807     0.00093287     0.03175228
C      0.90576582    -0.79025549    -0.95531695
N      0.86580901    -1.93004525     0.02011687
C     -0.62814673    -2.14113850     0.37953735
C     -0.26911602    -1.80117016     1.84213793
C      0.73612649    -0.89386556     1.13751682
C     -1.28020116    -0.82605303    -0.10191798
H      0.94111742     1.95473723     0.17159017
H     -0.51389462     1.91010531    -0.83343977
H     -0.65582230     1.85181592     0.92746181
H      0.52517648    -0.99303710    -1.96287399
H      1.93680460    -0.42672263    -1.01702005
H     -1.06932163    -3.09295261     0.08672642
H     -1.04490922    -1.37108529     2.47984692
H      0.24246659    -2.62138373     2.35023011
H      1.65207096    -0.51156719     1.59232327
H     -2.09210009    -0.49923540     0.55459026
H     -1.65405578    -0.85092216    -1.12966033
      16
Molecule      14199 -1575.34808923   OC12CC3C(C1)OC23
O     -0.11691590     1.37108406     0.06123507
C     -0.00401042    -0.01150570    -0.01053378
C      0.37514604    -0.77647050    -1.31469151
C     -0.43105428    -1.91917112    -0.67733048
C     -0.00649272    -2.08207380     0.84102972
C      0.80506794    -0.79146784     1.05378258
O     -1.33321574    -1.65217966     1.27690382
C     -1.32961000    -0.90356759     0.05693458
H      0.76555099     1.75260709     0.11937105
H     -0.14660487    -0.37528802    -2.18817065
H      1.43596076    -0.91891451    -1.54176300
H     -0.80726752    -2.78991665    -1.20831651
H      0.32166281    -3.02141817     1.28398652
H      1.86880473    -0.86762032     0.80912420
H      0.67160121    -0.41507207     2.06987076
H     -2.28304146    -0.49119789    -0.26838212
      18
Molecule      14200 -1764.70346407   OC12CC3C(CC13)C2
O     -0.12519812     1.36573699    -0.04123193
C     -0.02585983    -0.02285913     0.01508176
C      0.43106234    -0.79382342     1.28917473
C     -0.40365653    -1.92206574     0.66671035
C      0.00102301    -2.11344696    -0.86468546
C     -1.45243494    -1.71695411    -1.24564560
C     -1.36648021    -0.86929408     0.03088753
C      0.74338350    -0.78047895    -1.09229459
H      0.76246146     1.73125304    -0.12262651
H      1.50430017    -0.93002833     1.46256465
H     -0.05117388    -0.40556645     2.19109535
H     -0.75503986    -2.79404025     1.21466381
H      0.46284348    -3.03045574    -1.23022693
H     -1.61527900    -1.23378064    -2.21479246
H     -2.16090066    -2.54132951    -1.12077627
H     -2.21519777    -0.43349658     0.55615710
H      0.57433341    -0.37009673    -2.09216879
H      1.82061664    -0.82229768    -0.90020329
      17
Molecule      14201 -1630.68814930   OC12CC3C1CN3C2
O     -0.13941356     1.37422876    -0.03070889
C     -0.03278983    -0.01197852     0.01698440
C      0.45661455    -0.80266269     1.26613926
C     -0.36635003    -1.91823984     0.62229064
C     -1.36253034    -0.88454563     0.03673977
C     -1.37150099    -1.73225801    -1.22780402
N      0.05588158    -2.11905924    -0.87749184
C      0.71324575    -0.79244974    -1.08723750
H      0.74681791     1.74895343    -0.08081036
H      1.53179478    -0.92804138     1.42888325
H     -0.03425193    -0.46379352     2.18302144
H     -0.64129525    -2.85046956     1.10974104
H     -2.22518026    -0.47668393     0.56372720
H     -2.02489649    -2.60551277    -1.14445921
H     -1.49446080    -1.27276495    -2.21373232
H      0.53033036    -0.42414110    -2.09979648
H      1.79301115    -0.85339685    -0.91860188
      17
Molecule      14202 -1636.28741629   OC12CN3C(CC13)C2
O     -0.11121063     1.37575472    -0.06237050
C     -0.01464556    -0.01072311     0.01013479
C      0.39593292    -0.80450028     1.27168499
N     -0.41991135    -1.93114910     0.70574930
C      0.03038742    -2.11424411    -0.77239798
C     -1.41623862    -1.77435875    -1.19544130
C     -1.32590617    -0.88994306     0.04572262
C      0.77126994    -0.79493105    -1.06638010
H      0.76276032     1.73935432    -0.23955557
H      1.45565497    -1.01145761     1.45711904
H     -0.08721826    -0.45214993     2.18737779
H      0.50984366    -3.06099736    -1.01813972
H     -1.57568549    -1.32389368    -2.17757944
H     -2.10673347    -2.60369485    -1.03023500
H     -2.17738117    -0.51027548     0.61143860
H      0.60289345    -0.43327015    -2.08428624
H      1.84733409    -0.81896614    -0.86850385
      18
Molecule      14203 -1753.85821792   CC12C3CC1CC23O
C     -0.14582816     1.52155288    -0.05612880
C     -0.01928563     0.03724456     0.02148269
C      0.01104236    -1.05812338    -1.03639144
C      1.29955183    -1.65170366    -0.47875293
C      0.91176496    -0.95040180     0.85295143
C     -0.36972184    -1.69767048     1.32759683
C     -1.03170980    -1.06913320     0.10627052
O     -2.38203355    -0.92897779    -0.14831523
H      0.76611595     1.99040091    -0.44356560
H     -0.97244544     1.79583980    -0.71999133
H     -0.35387211     1.95978319     0.92710049
H     -0.32109797    -0.97832639    -2.06497698
H      1.41822641    -2.74194422    -0.45517232
H      2.18441525    -1.19947011    -0.93675281
H      1.66930095    -0.65026172     1.57407650
H     -0.31590479    -2.79015879     1.41457859
H     -0.77087026    -1.27030078     2.25112418
H     -2.69056463    -1.71974189    -0.60445761
      17
Molecule      14204 -1622.07620935   CC12C3CN1CC23O
C     -0.10537152     1.50960564    -0.02737738
C     -0.05640394     0.02369520    -0.02338409
C     -0.01518730    -1.06512482    -1.07172687
C      1.25676318    -1.59609958    -0.44855831
N      0.89268795    -0.86372607     0.83319283
C     -0.33567436    -1.63127638     1.29095283
C     -1.06223009    -1.07587533     0.08013536
O     -2.41549454    -0.95551430    -0.15559771
H      0.83171435     1.94299866    -0.39298606
H     -0.91768473     1.85270953    -0.67615184
H     -0.28877530     1.90003163     0.97952069
H     -0.33945036    -1.00894885    -2.10470149
H      1.39433617    -2.67712241    -0.32731048
H      2.16665356    -1.16016231    -0.87104475
H     -0.18346133    -2.71123609     1.40441781
H     -0.70253437    -1.20765564     2.22977571
H     -2.72667591    -1.75971377    -0.58587838
      16
Molecule      14205 -1559.58567888   CC12C3OC1CC23O
C     -0.13859065     1.53461180    -0.06080025
C     -0.03008889     0.04840653     0.02143568
C      0.05838861    -1.06951051    -0.97290852
O      1.21770484    -1.68239320    -0.41090017
C      0.88261686    -0.97110876     0.81724513
C     -0.38939259    -1.69107459     1.33775204
C     -1.05290181    -1.07609215     0.10466548
O     -2.39336440    -0.95120262    -0.18860226
H      0.79128741     1.98832900    -0.42044289
H     -0.94127663     1.81468768    -0.75054687
H     -0.37556293     1.97512621     0.91431597
H     -0.11558235    -1.11453573    -2.04102088
H      1.74118599    -0.75460883     1.44941317
H     -0.32494663    -2.77961240     1.43785645
H     -0.76705878    -1.23532088     2.25685424
H     -2.69277562    -1.76407434    -0.61146605
      20
Molecule      14206 -1941.77471354   CC12CC3CC1C23C
C     -0.12266186     1.44378969     0.00621262
C      0.01720846    -0.04933093    -0.02319545
C      0.95251052    -0.87717816    -0.90406615
C      0.10967296    -2.10755448    -0.47598265
C      0.41097776    -2.25916073     1.03931298
C     -0.31343255    -0.92684884     1.20494517
C     -1.06760812    -1.10504521    -0.09815809
C     -2.51881878    -1.05657572    -0.44538881
H      0.76713365     1.92082924     0.43473544
H     -0.26419652     1.85212429    -1.00143389
H     -0.98215829     1.75256699     0.61159664
H      0.81213876    -0.63288800    -1.96216467
H      2.02573131    -0.89589395    -0.67415033
H      0.02776605    -2.98070560    -1.12122556
H     -0.15662908    -3.07972261     1.48843025
H      1.46371590    -2.33703279     1.33781517
H     -0.67816740    -0.47003567     2.11778388
H     -2.99727166    -0.18056554     0.00702569
H     -2.67592086    -0.99414237    -1.52909008
H     -3.05316797    -1.94414621    -0.08558413
      18
Molecule      14207 -1752.14448956   CC12CC3CC1C23O
C     -0.14212009     1.43400583    -0.01234331
C      0.00904467    -0.05711972    -0.04003393
C      0.94962167    -0.89586798    -0.90663376
C      0.10786983    -2.12833064    -0.47564230
C      0.40301244    -2.26414911     1.04355228
C     -0.32513936    -0.93373864     1.21279657
C     -1.06287914    -1.10245455    -0.09681523
O     -2.37375087    -0.96368972    -0.47147185
H      0.73404439     1.91943036     0.43322525
H     -0.26857634     1.83639060    -1.02386053
H     -1.02053103     1.73006575     0.57054015
H      0.82046813    -0.65875844    -1.96716218
H      2.01893967    -0.91528588    -0.66211830
H      0.02895517    -3.00542725    -1.11492912
H     -0.15001298    -3.08948784     1.50248854
H      1.45795989    -2.32644220     1.33485265
H     -0.66987219    -0.45511789     2.12131463
H     -2.90381191    -1.60834477     0.01108796
      19
Molecule      14208 -1818.82113570   CC12CC3CN1C23C
C     -0.12450499     1.47454997    -0.00314286
C     -0.01622003    -0.01478957    -0.09219668
C      0.91803636    -0.84266929    -0.97591715
C      0.10149183    -2.07393069    -0.50580947
C      0.40550017    -2.10389740     0.99762339
N     -0.32739566    -0.80759992     1.16497316
C     -1.06321242    -1.07101326    -0.11334597
C     -2.54567925    -1.07897857    -0.26673757
H      0.78378502     1.90666315     0.43245806
H     -0.26702580     1.91868245    -0.99449837
H     -0.96613137     1.76442847     0.63171801
H      0.74901991    -0.61316018    -2.03191784
H      1.99443539    -0.83936827    -0.76575640
H      0.03289051    -2.97255664    -1.11736388
H     -0.13760556    -2.88018340     1.54368081
H      1.45584836    -2.09718905     1.31454249
H     -2.98057026    -0.20272449     0.22419641
H     -2.83631055    -1.05882094    -1.32313488
H     -2.99126859    -1.97177774     0.18686255
      18
Molecule      14209 -1748.10458360   CC12CC3OC1C23C
C     -0.12069555     1.46244207     0.01265739
C      0.01786958    -0.02918397    -0.03998387
C      0.96086519    -0.87002873    -0.90342393
C      0.13433598    -2.08144198    -0.40812492
O      0.45436885    -2.16122709     1.00989708
C     -0.30013450    -0.95862331     1.15422903
C     -1.07639669    -1.10507322    -0.11292975
C     -2.52491547    -1.09079011    -0.47590573
H      0.79351259     1.93102914     0.39544090
H     -0.32163553     1.88560893    -0.97845175
H     -0.94341154     1.76339225     0.67130007
H      0.80282837    -0.67620207    -1.96863294
H      2.03130706    -0.88585757    -0.67093622
H      0.12443048    -3.04837192    -0.90801996
H     -0.57003567    -0.61808003     2.14648800
H     -3.02678607    -0.22795462    -0.02444951
H     -2.67037025    -1.02427534    -1.56047573
H     -3.03666986    -1.99365540    -0.12375442
      16
Molecule      14210 -1558.85839540   CC12CC3OC1C23O
C     -0.14509056     1.45026614    -0.00854671
C      0.00263683    -0.03986873    -0.06339936
C      0.95596378    -0.88776826    -0.90769519
C      0.14017865    -2.10543082    -0.40746276
O      0.44147760    -2.16539778     1.01201500
C     -0.30921220    -0.96537045     1.16165023
C     -1.07506215    -1.10353320    -0.11470143
O     -2.38035361    -0.99513649    -0.50575966
H      0.75620892     1.92364680     0.39684529
H     -0.32619731     1.87013968    -1.00420120
H     -0.98953960     1.73967539     0.62622307
H      0.80688234    -0.70653841    -1.97592403
H      2.02279407    -0.89591939    -0.66161196
H      0.14604892    -3.07666487    -0.89803423
H     -0.54898846    -0.60043179     2.15201008
H     -2.89813860    -1.66417372    -0.04208801
      19
Molecule      14211 -1810.40748874   CC12CN3CC1C23C
C     -0.09174296     1.46524916     0.04141036
C      0.04186240    -0.02781105    -0.00070697
C      0.91962557    -0.89217414    -0.88928828
N      0.07544134    -2.09706329    -0.52490816
C      0.40964814    -2.25385906     0.94585318
C     -0.28509426    -0.93410089     1.21600960
C     -1.02550201    -1.08650138    -0.08694041
C     -2.45384454    -1.13159358    -0.50206836
H      0.79661738     1.93452295     0.48025375
H     -0.22518653     1.88089717    -0.96406994
H     -0.95449423     1.77229305     0.64278926
H      0.79078199    -0.66549875    -1.95232433
H      1.98869714    -1.00078935    -0.66768590
H     -0.13247671    -3.11244190     1.35225209
H      1.47958988    -2.36419084     1.15885598
H     -0.64529071    -0.50850337     2.14564469
H     -3.00386154    -0.29004229    -0.06734318
H     -2.55284230    -1.07353048    -1.59181451
H     -2.93797149    -2.05717474    -0.17119388
      18
Molecule      14212 -1750.88884311   CC12OC3CC1C23C
C     -0.03719857     1.40781386    -0.03048743
C     -0.01829682    -0.08204999     0.00773651
O      0.95720255    -0.78701723    -0.76982227
C      0.19480467    -1.99319055    -0.48958395
C      0.45469005    -2.24980394     1.01577273
C     -0.34609272    -0.96764624     1.23322628
C     -1.07550534    -1.13189797    -0.10697808
C     -2.51596525    -1.15210840    -0.49929092
H      0.89239413     1.81837322     0.37829929
H     -0.15079840     1.77292909    -1.05622693
H     -0.86836233     1.79348138     0.56765859
H      0.29314540    -2.75883468    -1.25720491
H     -0.08678034    -3.12817994     1.37794124
H      1.50366205    -2.28872860     1.32655697
H     -0.73551972    -0.55547254     2.15662075
H     -3.05391826    -0.32052654    -0.03088519
H     -2.63931655    -1.05871547    -1.58431713
H     -3.00920175    -2.07924744    -0.18456274
      16
Molecule      14213 -1561.22285108   CC12OC3CC1C23O
C     -0.05109816     1.39819353    -0.04779983
C     -0.02841710    -0.09026751    -0.01283541
O      0.95371401    -0.80412154    -0.76706882
C      0.20339811    -2.01589511    -0.49061884
C      0.44344638    -2.25323024     1.02217931
C     -0.36991727    -0.97877269     1.23393832
C     -1.07589478    -1.13553275    -0.11224593
O     -2.38016467    -1.07015716    -0.51666821
H      0.85869285     1.81517773     0.39639474
H     -0.12994956     1.75977133    -1.07766613
H     -0.91084461     1.77409857     0.51424945
H      0.32003400    -2.78703026    -1.24906752
H     -0.08245726    -3.13897551     1.39005318
H      1.49135457    -2.27093983     1.33581861
H     -0.74413796    -0.54008565     2.15071806
H     -2.89464376    -1.71366579    -0.01529701
      16
Molecule      14214 -1562.56885889   OC12CC3CC1C23O
O     -0.18752890     1.29961614    -0.07548436
C      0.00317114    -0.06395043    -0.06087742
C      0.96029482    -0.89218349    -0.91137720
C      0.11117819    -2.11926868    -0.46015219
C      0.39505405    -2.24448431     1.06375348
C     -0.33968036    -0.91704013     1.21180290
C     -1.07160410    -1.09817877    -0.10763859
O     -2.37579211    -0.98646434    -0.49901911
H      0.47378607     1.70698345     0.49483311
H      0.83019669    -0.67175330    -1.97433396
H      2.02727854    -0.90661439    -0.65795844
H      0.03436014    -2.99695211    -1.09795056
H     -0.15356992    -3.07234835     1.52371724
H      1.44830864    -2.29704380     1.36310806
H     -0.68915634    -0.40482473     2.10012419
H     -2.90454862    -1.61908534     0.00034912
      15
Molecule      14215 -1432.27216524   OC12CC3NC1C23O
O     -0.18717996     1.29470627    -0.07320382
C     -0.00105327    -0.06853370    -0.07368040
C      0.95755293    -0.90285879    -0.91720859
C      0.12612807    -2.11352958    -0.41574162
N      0.48117349    -2.16089371     1.04576087
C     -0.33691997    -0.94028281     1.18230733
C     -1.09220653    -1.09937045    -0.12005425
O     -2.38238313    -0.96502979    -0.55048777
H      0.49973829     1.69607693     0.47091044
H      0.80738821    -0.71359052    -1.98309288
H      2.02196218    -0.92100298    -0.66523074
H      0.10352398    -3.05348855    -0.96249324
H     -0.03758962    -2.93101557     1.46800098
H     -0.60044113    -0.47307897     2.12337620
H     -2.93319843    -1.60766749    -0.08882530
      14
Molecule      14216 -1368.74938169   OC12CC3OC1C23O
O     -0.18566407     1.31685060    -0.09048822
C      0.00764552    -0.04367901    -0.08730132
C      0.97359667    -0.88892432    -0.91651676
C      0.14581840    -2.09329615    -0.39383149
O      0.43987322    -2.14278299     1.02979631
C     -0.31386961    -0.94269585     1.16056908
C     -1.07596996    -1.09454225    -0.12267343
O     -2.37461041    -1.01141868    -0.52868352
H      0.49231351     1.72479374     0.46013664
H      0.82383698    -0.72519555    -1.98657962
H      2.03847990    -0.89741623    -0.66363136
H      0.14665090    -3.06552338    -0.88128618
H     -0.55867504    -0.54938595     2.13886777
H     -2.89263730    -1.66348583    -0.04193013
      16
Molecule      14217 -1641.74486615   CC12CC3C1C2C3=O
C     -0.00362582     1.46294328     0.05418244
C     -0.02469743    -0.03603544    -0.00631878
C     -1.24791833    -0.93477320    -0.24380172
C     -0.35809307    -2.11078057     0.24627125
C      0.59297743    -1.03724685     0.91577663
C      1.20832609    -0.82823829    -0.49218343
C      0.73315480    -2.20298763    -0.84159732
O      1.16051499    -3.09535772    -1.51866344
H      0.97029631     1.83531963     0.38781402
H     -0.21081763     1.90057999    -0.92852066
H     -0.76136771     1.83244608     0.75381378
H     -2.04439896    -0.69990350     0.46887066
H     -1.66272127    -1.00619109    -1.25597381
H     -0.77013015    -3.00451339     0.70600885
H      1.10068936    -0.98965616     1.86709135
H      2.13635490    -0.33320422    -0.74486168
      15
Molecule      14218 -1521.71108986   CC12CC3C1N2C3=O
C     -0.02073477     1.48680678     0.11336048
C     -0.04456451    -0.00573676     0.03194598
C     -1.24987963    -0.91377654    -0.26333634
C     -0.31658706    -2.09782543     0.12611267
C      0.60087821    -1.04122987     0.85158760
N      1.20648017    -0.68174846    -0.50900485
C      0.74325570    -1.99183882    -0.96183429
O      1.20992815    -2.70178600    -1.79463936
H      0.95414275     1.83968399     0.45806789
H     -0.21487796     1.92933147    -0.86903516
H     -0.78952313     1.84317930     0.80707505
H     -2.04004377    -0.75295151     0.47484061
H     -1.67427187    -0.91921406    -1.27294336
H     -0.69387999    -3.04755506     0.49399615
H      1.20920916    -1.06089717     1.74394904
      15
Molecule      14219 -1521.68410695   CC12CC3N1C2C3=O
C     -0.03273918     1.45603495     0.06550388
C      0.05874801    -0.03294902    -0.07575208
C     -0.58173705    -0.89961452    -1.15904871
C     -0.41589733    -2.03515629    -0.13160084
N     -0.32899119    -0.96580526     1.01655110
C      1.14510779    -0.82738731     0.60601364
C      1.09809119    -2.20172185     0.02408964
O      1.86525682    -3.11538510    -0.07207432
H      0.59773665     1.95626618    -0.67705414
H     -1.06507938     1.79072900    -0.07899499
H      0.29073810     1.77257757     1.06129261
H     -1.63167725    -0.62095082    -1.28850183
H     -0.10059281    -1.00615045    -2.13586604
H     -1.09958133    -2.87588873    -0.05065555
H      1.88391542    -0.37115347     1.25263745
      15
Molecule      14220 -1514.59889754   CC12CN3C1C2C3=O
C      0.00473984     1.46734398     0.01480980
C     -0.02588876    -0.03120233    -0.01305784
C     -1.21759868    -0.97083404    -0.20849945
N     -0.35723783    -2.10834529     0.32863099
C      0.56816882    -1.02950730     0.90939836
C      1.21178902    -0.87837950    -0.46550230
C      0.63567817    -2.21194948    -0.78655014
O      0.85385720    -3.11751985    -1.52515008
H      0.97128205     1.84161211     0.36633152
H     -0.17558214     1.88573129    -0.98093534
H     -0.76826049     1.85317483     0.68841347
H     -2.03427707    -0.76085952     0.48776026
H     -1.61500099    -1.14499911    -1.21466136
H      1.01051989    -1.04156966     1.89412610
H      2.14761951    -0.41451475    -0.74745288
      14
Molecule      14221 -1446.53294543   CC12OC3C1C2C3=O
C     -0.07247767     1.41486511     0.02588031
C      0.02352411    -0.07240049     0.00231258
O     -1.15511689    -0.83889514    -0.29997507
C     -0.43555931    -2.00372712     0.18845975
C      0.60218573    -1.08112687     0.91926988
C      1.23776544    -0.86650404    -0.50544219
C      0.67480309    -2.20405859    -0.87867825
O      1.05274618    -3.13141039    -1.53338185
H      0.87843015     1.85375376     0.34044856
H     -0.31662749     1.79703095    -0.97004811
H     -0.85305572     1.73402287     0.72245337
H     -1.05785150    -2.79892205     0.58833111
H      1.08757536    -1.08823562     1.88354628
H      2.18987323    -0.41771824    -0.75121286
      14
Molecule      14222 -1453.65580541   OC12CC3C1C2C3=O
O     -0.11445725     1.31997263    -0.05355708
C      0.03083718    -0.04535977    -0.04248105
C      0.88038440    -0.90403978    -0.98087454
C      0.00709732    -2.09426995    -0.46768950
C     -1.06598313    -1.03913494     0.01605874
C     -0.17218931    -0.85215721     1.27466862
C      0.40053311    -2.20924440     1.02297275
O      0.81805886    -3.09816837     1.70979755
H      0.65425721     1.71569211     0.37326317
H      0.66818554    -0.66623874    -2.02701109
H      1.96173760    -0.96558794    -0.81513639
H     -0.17571026    -2.97121966    -1.08155574
H     -2.14189528    -0.99551577    -0.04346965
H     -0.42845538    -0.34495448     2.19489672
      13
Molecule      14223 -1326.85433950   OC12CN3C1C2C3=O
O     -0.08199974     1.32205916    -0.00383130
C      0.03864173    -0.03911639    -0.02645758
C      0.83864782    -0.93913291    -0.96739421
N     -0.06657872    -2.07876282    -0.50658373
C     -1.05333628    -1.02349604     0.00181936
C     -0.22100215    -0.91951900     1.27654431
C      0.39545300    -2.21645607     0.91323298
O      0.99940857    -3.10197761     1.42813648
H      0.71327398     1.70167392     0.38795084
H      0.65650270    -0.71120945    -2.02073106
H      1.90484168    -1.11401842    -0.78924429
H     -2.12132443    -1.03019378    -0.15174667
H     -0.45271236    -0.44609704     2.22141680
      17
Molecule      14224 -1637.16216449   CC12CC3C(O)C1N23
C     -0.05697336     1.46188119     0.05397541
C      0.11018286    -0.02262531    -0.04607547
C      0.07601877    -0.88007843    -1.30485006
C     -0.26151820    -2.01901101    -0.33254095
C      1.00784322    -2.22474123     0.52910674
O      2.26311121    -2.40856736    -0.08201699
C      0.70764677    -0.84294993     1.05269567
N     -0.76567337    -0.98252530     0.72029107
H      0.83711609     1.97938280    -0.31155658
H     -0.91342261     1.80054296    -0.53825648
H     -0.22442287     1.76415391     1.09233202
H     -0.78291058    -0.61614649    -1.92811125
H      0.97940217    -0.97547513    -1.91336052
H     -0.90380407    -2.85177346    -0.61352600
H      0.81945965    -2.97196963     1.31099056
H      2.38981215    -3.34834140    -0.24578256
H      1.03330419    -0.40173576     1.98805446
      18
Molecule      14225 -1752.82282729   CC12CC3C1C2C3O
C      0.04550057     1.43818610     0.07886425
C     -0.01429341    -0.05841972    -0.00198051
C     -1.25763049    -0.92297466    -0.24090042
C     -0.39325641    -2.11814911     0.23154523
C      0.57301242    -1.08003659     0.94497937
C      1.19513921    -0.90065052    -0.43334275
C      0.68074035    -2.26671403    -0.88449182
O      1.59746953    -3.32112310    -0.68910636
H      1.02797119     1.77858318     0.42334070
H     -0.14028730     1.89862257    -0.89866877
H     -0.70512145     1.82524453     0.77740526
H     -2.04859316    -0.67467162     0.47400234
H     -1.68260402    -0.97560157    -1.25143429
H     -0.83320153    -3.00951767     0.67468407
H      0.97301967    -0.97963810     1.94397033
H      2.13982764    -0.43373885    -0.68660725
H      0.31476008    -2.38233672    -1.91059042
H      2.01403351    -3.18278252     0.17031692
      16
Molecule      14226 -1559.78710942   CC12OC3C1C2C3O
C     -0.07190972     1.40769003     0.00188795
C      0.02777426    -0.07847202     0.01414543
O     -1.14601156    -0.85965430    -0.27576542
C     -0.40220049    -2.00117623     0.22479640
C      0.61625836    -1.06341539     0.96461153
C      1.24710580    -0.91025323    -0.42479284
C      0.67038941    -2.24111695    -0.88104298
O      1.57274890    -3.28443988    -0.57833955
H      0.88124448     1.85283663     0.30224127
H     -0.31871525     1.77292792    -1.00060085
H     -0.84767002     1.74939549     0.69404934
H     -1.01960870    -2.79946861     0.63449756
H      1.01649951    -1.00263031     1.96651939
H      2.19998988    -0.47015704    -0.68972893
H      0.28382541    -2.31662394    -1.90728950
H      1.13132317    -4.11819926    -0.77099200
      20
Molecule      14227 -1939.46924376   CC1C2C3C1CC23C
C     -0.13030819     1.45887891     0.02040492
C      0.04341203    -0.05481525     0.03907341
C      0.84512203    -0.60287876    -1.14365088
C      2.14758659    -0.51759675    -0.37688145
C      1.23267793    -0.54929750     0.91600876
C      1.18234404    -2.09393104     0.78303323
C      1.56889793    -1.88151352    -0.68292732
C      2.06084023    -2.91444823    -1.65248451
H      0.82528822     1.96139900    -0.16618636
H     -0.82931505     1.76930154    -0.76421294
H     -0.52275978     1.82106462     0.97724142
H     -0.91942944    -0.54105507     0.24863080
H      0.68676264    -0.41183006    -2.19907960
H      3.10272885    -0.07034994    -0.61255559
H      1.44809118    -0.07211242     1.87106342
H      1.99485876    -2.58023258     1.33259976
H      0.23233184    -2.59078466     1.01891606
H      1.26822129    -3.62464340    -1.91744259
H      2.41183174    -2.45093796    -2.58105769
H      2.89473125    -3.48909653    -1.23284792
      18
Molecule      14228 -1751.26032872   CC1C2C3C1CC23O
C     -0.12147083     1.45858049     0.01212066
C      0.04383707    -0.05610057     0.02748346
C      0.84617372    -0.61307245    -1.14925707
C      2.15316817    -0.53748514    -0.37696131
C      1.22876530    -0.55843715     0.90945043
C      1.17086052    -2.10993129     0.79751592
C      1.56519279    -1.88817655    -0.66044456
O      2.08100798    -2.81506604    -1.54287852
H      0.83588313     1.95582188    -0.17880516
H     -0.82336576     1.77451191    -0.76748527
H     -0.50595265     1.82003731     0.97253684
H     -0.92186761    -0.53745407     0.23501460
H      0.70562692    -0.44744637    -2.21125549
H      3.11443943    -0.10435353    -0.60927378
H      1.45250120    -0.07971871     1.86108779
H      1.98360392    -2.59040476     1.34954471
H      0.21713414    -2.59903770     1.03247771
H      1.34656116    -3.27245903    -1.96714918
      18
Molecule      14229 -1748.04057763   CC1C2C3C1OC23C
C     -0.13407062     1.46392355     0.06001871
C      0.03897935    -0.04857016     0.00594707
C      0.85842193    -0.55328055    -1.18688728
C      2.16653242    -0.45708602    -0.39559678
C      1.22330066    -0.59115146     0.85601111
O      1.14341239    -2.03209634     0.67546940
C      1.59184956    -1.80677976    -0.66842901
C      2.04257751    -2.96833371    -1.48534820
H      0.81881726     1.97881817    -0.10507630
H     -0.83539084     1.80915368    -0.70676236
H     -0.52658299     1.77876434     1.03341007
H     -0.91052511    -0.56093875     0.20164853
H      0.70185616    -0.36663436    -2.24285196
H      3.12428749     0.00477182    -0.59161281
H      1.40624894    -0.28513015     1.88496224
H      1.21662213    -3.66751489    -1.65428242
H      2.40510985    -2.62780211    -2.45988155
H      2.85211449    -3.50779087    -0.98378668
      19
Molecule      14230 -1808.20869556   CC1C2C3N1CC23C
C     -0.08237363     1.48711215     0.01616462
C      0.03398706    -0.02566160    -0.02413397
C      0.85025118    -0.59266202    -1.17709467
C      2.06433925    -0.57398728    -0.29304707
N      1.11629029    -0.52358629     0.92800796
C      0.97752520    -2.02492241     0.77668315
C      1.47611697    -1.90817527    -0.65625782
C      2.00907757    -2.97481635    -1.56534443
H      0.88933448     1.95971854    -0.15863234
H     -0.77843229     1.84357230    -0.75099940
H     -0.44995631     1.81248831     0.99395855
H     -0.94322601    -0.48431991     0.17689741
H      0.78907581    -0.38630708    -2.23965216
H      3.05109782    -0.13687957    -0.35412236
H      1.70133008    -2.52592795     1.42711394
H     -0.02813368    -2.41351188     0.98025584
H      1.21062704    -3.64247129    -1.90960130
H      2.48135963    -2.54138379    -2.45345221
H      2.76106980    -3.58875882    -1.05661710
      17
Molecule      14231 -1619.75881688   CC1C2C3N1CC23O
C     -0.08935961     1.47353081     0.00631050
C      0.04017277    -0.03775148    -0.02402850
C      0.84201902    -0.61660428    -1.17735846
C      2.07982798    -0.57275168    -0.31541492
N      1.14746851    -0.51931889     0.91564535
C      1.00201260    -2.02777862     0.80742685
C      1.46683786    -1.91069077    -0.63358890
O      1.86184859    -2.88529059    -1.52317500
H      0.87286353     1.95402712    -0.19656720
H     -0.80791993     1.81595811    -0.74610777
H     -0.43584482     1.80312483     0.99045769
H     -0.92777512    -0.50486457     0.19879001
H      0.76337149    -0.46088622    -2.24686612
H      3.06090245    -0.12822070    -0.39900721
H      1.74184647    -2.51106427     1.45392224
H      0.00168511    -2.41236496     1.03728876
H      2.63733126    -3.32948310    -1.16223455
      19
Molecule      14232 -1815.87686127   CC1C2CC3(C)C2N13
C     -0.06064783     1.59066388    -0.05443685
C      0.08726192     0.07978670    -0.07584037
C      0.75083574    -0.68513694    -1.24296384
C      2.17134691    -0.06972632    -1.32550392
C      2.38352391    -0.63389930     0.08252494
C      3.65398505    -0.70600786     0.86821605
C      1.30613846    -1.63568621    -0.11388391
N      1.09082079    -0.53034604     0.86579349
H      0.87856884     2.10706008    -0.26690375
H     -0.80359512     1.91494113    -0.79171390
H     -0.40175487     1.91544493     0.93401838
H     -0.87402624    -0.38618708     0.16973470
H      0.20664653    -0.96378304    -2.14415358
H      2.79522137    -0.61229915    -2.04168842
H      2.27016539     1.00641964    -1.50215158
H      3.99823905     0.29596465     1.14895646
H      3.50356579    -1.27752416     1.78797560
H      4.44882240    -1.18492133     0.28604113
H      1.20605389    -2.68778032     0.12077466
      19
Molecule      14233 -1822.06975222   CC1C2N3C1CC23C
C     -0.05461637     1.47427670     0.00293215
C      0.02398505    -0.04886834     0.02936804
C      0.84884233    -0.63748894    -1.10593976
N      2.13632006    -0.56796264    -0.32023919
C      1.16701202    -0.60353105     0.90910106
C      1.09426076    -2.13542808     0.80090128
C      1.50842237    -1.90051460    -0.64528644
C      2.15358860    -2.87743789    -1.57906256
H      0.93561065     1.91217843    -0.15634332
H     -0.71201355     1.82151797    -0.80143616
H     -0.45247239     1.86021632     0.94769076
H     -0.96944454    -0.48224361     0.20397602
H      0.82315426    -0.35949312    -2.15539657
H      1.45887802    -0.10476741     1.83262405
H      1.90176195    -2.62091054     1.35689040
H      0.14192693    -2.63117575     1.02142959
H      1.43168900    -3.62739167    -1.92222771
H      2.55447438    -2.36450549    -2.45875608
H      2.98078777    -3.40111146    -1.08826121
      19
Molecule      14234 -1808.06248585   CN1C2C3C1CC23C
C      0.04474675     1.51846139    -0.07052695
N      0.04000034     0.07158090     0.09171527
C     -0.89706236    -0.53916831     1.02648503
C      0.05711449    -1.62794901     1.39541723
C      1.12279817    -0.58823785     0.87791536
C      1.11485271     0.03972828     2.30535767
C     -0.27372177    -0.58524803     2.45468600
C     -1.09342919    -0.73303910     3.70068038
H      0.92394671     1.81104194    -0.65479235
H     -0.84463109     1.81144945    -0.63906430
H      0.04608452     2.09270810     0.86933142
H     -1.96757364    -0.57775045     0.85839835
H     -0.01458714    -2.70528191     1.35922890
H      2.05417631    -0.79384966     0.35160140
H      1.83885782    -0.47092632     2.94748142
H      1.24267330     1.12338856     2.40602460
H     -1.40584503     0.24380853     4.08866337
H     -2.00116067    -1.31696132     3.51073294
H     -0.53507854    -1.24242810     4.49512680
      16
Molecule      14235 -1564.71368626   OC1C2C3C1CC23O
O      0.17183870     1.29619727     0.16601632
C      0.08118332    -0.09945293    -0.01436513
C     -1.34483052    -0.63410088    -0.11854764
C     -1.32157861    -0.52228921    -1.64320207
C      0.25659001    -0.58144711    -1.48533761
C      0.15759199    -2.13114214    -1.40047124
C     -1.30094248    -1.88428366    -1.01889968
O     -2.34071210    -2.78875193    -1.04954405
H     -0.49334647     1.70352828    -0.40217272
H      0.75576425    -0.53564991     0.73052360
H     -2.18450845    -0.46743780     0.54573999
H     -1.99797478    -0.07161814    -2.35402063
H      0.98477519    -0.09480280    -2.13051850
H      0.22842662    -2.60311713    -2.38452733
H      0.82048820    -2.64238739    -0.69147001
H     -2.34375649    -3.27916147    -0.21990972
      22
Molecule      14236 -2081.38113768   CC1CC2C(C)CC12
C      0.09591294     1.62725568    -0.04688743
C      0.05851653     0.10833504     0.03623378
C      0.95088962    -0.74054105    -0.92212641
C      1.30939898    -1.69656134     0.25758152
C      2.69325264    -1.49836419     0.92875207
C      3.96224948    -1.38322771     0.09699656
C      2.12934847    -0.23863019     1.65707628
C      0.68182366    -0.64477640     1.24002444
H      1.11597463     2.01652982     0.04003062
H     -0.30498171     1.97493593    -1.00584074
H     -0.50352201     2.08529632     0.74827049
H     -0.98097734    -0.22633687    -0.06469077
H      0.43420436    -1.20135586    -1.76736602
H      1.80949681    -0.18927699    -1.31766979
H      0.93465059    -2.71705142     0.15752566
H      2.82444075    -2.29981414     1.66577746
H      3.88889228    -0.58835850    -0.65294780
H      4.82503829    -1.15310421     0.73247146
H      4.17980009    -2.31898449    -0.43066846
H      2.31795009    -0.18818632     2.73207800
H      2.46559924     0.70466028     1.21583752
H      0.02146229    -0.91902386     2.06498431
      20
Molecule      14237 -1897.76621946   CC1CC2C(C)OC12
C      0.35726760     1.58625922     0.02179336
C      0.09260621     0.08912132     0.03341554
C      0.87595704    -0.82813790    -0.96519070
C      1.30890542    -1.75294296     0.20953973
C      2.62956322    -1.38717509     0.91796826
C      3.86543008    -0.94745171     0.16259311
O      1.97531701    -0.30387175     1.63670348
C      0.66887951    -0.74470530     1.20363088
H      1.41680526     1.78741597     0.20142138
H      0.07770532     2.02626190    -0.94156953
H     -0.21660590     2.09794406     0.80237376
H     -0.98300640    -0.10732406    -0.04751537
H      0.24719517    -1.32080983    -1.71006881
H      1.69695372    -0.33592198    -1.49295463
H      1.04717193    -2.80804451     0.14112177
H      2.90642104    -2.17777215     1.63286590
H      3.64295935    -0.16096015    -0.56265284
H      4.61010014    -0.55796805     0.86417442
H      4.30999911    -1.79740793    -0.36658751
H      0.02067306    -1.00011205     2.04780485
      20
Molecule      14238 -1895.91569404   CC1CC2C(O)CC12
C      0.16399105     1.59302477    -0.07888730
C      0.11045611     0.07586138     0.02245297
C      1.02198926    -0.79488931    -0.89710149
C      1.33169826    -1.73845963     0.30215256
C      2.69669919    -1.50973177     0.96864263
O      3.76916994    -1.35159767     0.06629735
C      2.12816030    -0.25385322     1.69989914
C      0.69016675    -0.66405305     1.25706418
H      1.18521917     1.97430468     0.02616512
H     -0.20966813     1.92990120    -1.05251536
H     -0.45106535     2.06749130     0.69445961
H     -0.92912541    -0.25050258    -0.10200331
H      0.52588461    -1.26134023    -1.75084320
H      1.91406711    -0.27839706    -1.25992807
H      0.97098075    -2.76379223     0.21341468
H      2.90798362    -2.31244700     1.69068887
H      4.56449906    -1.15884013     0.57263232
H      2.30035114    -0.21655928     2.77821685
H      2.48055755     0.68290639     1.26019710
H      0.00585398    -0.91666995     2.06838329
      18
Molecule      14239 -1712.74191498   CC1OC2C(C)OC12
C      0.43685052     1.51957644    -0.06178828
C      0.12152744     0.04869780     0.07997594
O      0.87407085    -0.80850918    -0.83760859
C      1.28967672    -1.67686069     0.23093523
C      2.64511546    -1.28797174     0.85489847
C      3.73101442    -0.70058128    -0.01619543
O      1.97770384    -0.30571564     1.71094859
C      0.67501924    -0.74039903     1.28361782
H      1.47359838     1.71793302     0.21698474
H      0.27389478     1.84019728    -1.09522106
H     -0.21930594     2.11112490     0.58581560
H     -0.95335988    -0.13977228    -0.05726622
H      1.05750215    -2.72765601     0.04865955
H      3.03931608    -2.09937031     1.48416579
H      3.30652400     0.00042265    -0.73751867
H      4.46732734    -0.17902341     0.60280068
H      4.24839408    -1.49595977    -0.56351001
H      0.01379173    -1.00192587     2.11167713
      18
Molecule      14240 -1713.36252184   CC1OC2C(O)CC12
C      0.45028939     1.48464570    -0.21629467
C      0.19379765     0.01467364     0.03303155
O      1.03877979    -0.86241444    -0.77885925
C      1.33905526    -1.69679663     0.36457679
C      2.73327979    -1.32017583     0.93618369
O      3.64666584    -0.84988065    -0.01214522
C      2.03432266    -0.28254476     1.88602239
C      0.64495347    -0.69550659     1.32942112
H      1.49380298     1.75312317    -0.03308654
H      0.21337775     1.73324875    -1.25571317
H     -0.18691647     2.09609079     0.43169690
H     -0.85867402    -0.21607296    -0.18478980
H      1.07022570    -2.74327991     0.20093534
H      3.21080229    -2.13466320     1.48943421
H      3.10225594    -0.48048364    -0.72375466
H      2.15871642    -0.51767578     2.94586147
H      2.33492207     0.75549208     1.72889962
H     -0.13196243    -0.96515797     2.04275622
      20
Molecule      14241 -1824.80757603   CN1CC2C1CN2C
C     -0.04568842     1.56772618     0.12553911
N      0.02158802     0.12550343     0.12982650
C     -1.22429859    -0.63047446     0.40879105
C     -0.43078852    -1.56256332     1.34715284
C      0.73722922    -0.54442750     1.23939585
C      1.62054780    -1.72639271     0.79030871
N      0.40256712    -2.56001455     0.63813687
C      0.43739706    -3.91196349     1.14367864
H      0.95758320     1.98811855    -0.00390522
H     -0.65795719     1.90602873    -0.71752604
H     -0.47955909     1.99729658     1.05037633
H     -1.97207546    -0.03622869     0.95985005
H     -1.69198685    -1.08560064    -0.47056968
H     -0.88985817    -1.89621135     2.28143002
H      1.08341436     0.10329555     2.04905664
H      2.20451176    -1.59477648    -0.12664845
H      2.28009328    -2.07516032     1.60229695
H      0.74257891    -3.98354228     2.20661727
H     -0.55104707    -4.37360198     1.04413837
H      1.14241198    -4.50825362     0.55421097
      18
Molecule      14242 -1711.37833690   OC1CC2C(O)CC12
O     -0.31226519     1.27772086     1.00571690
C     -0.07414954     0.10236548     0.27163022
C      0.44989913    -1.11798037     1.09186671
C     -0.90963279    -1.81951806     0.90423712
C     -2.06335160    -1.30285254     1.82244838
O     -1.56090750    -0.56263460     2.93390887
C     -2.61390743    -0.43214036     0.65157187
C     -1.33939494    -0.74369335    -0.15367609
H     -0.66743926     0.99982570     1.86274669
H      0.55642343     0.39296856    -0.57238072
H      1.25096352    -1.65121479     0.57180584
H      0.77383425    -0.90452851     2.11287088
H     -0.92149740    -2.89359105     0.71670359
H     -2.74330617    -2.08687986     2.17567757
H     -2.31562850    -0.22153150     3.42536813
H     -3.51275153    -0.86510688     0.20371718
H     -2.79955376     0.62068042     0.88259364
H     -1.43206605    -0.95096144    -1.22032302
      18
Molecule      14243 -1782.63768469   CC1CC2C1CC2=O
C      0.28956430     1.57832710    -0.09406583
C      0.09101247     0.07390628     0.01805092
C      0.92839788    -0.86810472    -0.89966410
C      1.25510243    -1.78519464     0.32932201
C      0.60007465    -0.69744807     1.26856940
C      2.01034848    -0.32366050     1.81434409
C      2.61181284    -1.44988680     0.94606502
O      3.71022711    -1.91508933     0.84415595
H      1.34554859     1.85833550    -0.01950117
H     -0.07551441     1.94601542    -1.05946323
H     -0.25562130     2.11201618     0.69243603
H     -0.97237631    -0.15417081    -0.11259738
H      0.36969847    -1.36564416    -1.69443250
H      1.81061417    -0.40240898    -1.34895308
H      0.95515279    -2.83111988     0.26259920
H     -0.13501968    -0.94940688     2.03271861
H      2.38698809     0.68409611     1.61910668
H      2.13891389    -0.52757578     2.88233336
      17
Molecule      14244 -1678.49684073   CC1CC2C1NC2=O
C     -0.12409371     1.57428215     0.00414227
C      0.05813198     0.06415595     0.01409746
C      1.12597229    -0.56969488    -0.93380935
C      1.77614205    -1.30688000     0.27959270
C      0.76492965    -0.59747816     1.23942401
N      1.90930145     0.12268947     1.79967656
C      2.85477537    -0.43722004     0.95758934
O      4.03179457    -0.24314415     0.81793182
H      0.82652891     2.09014309     0.17519288
H     -0.51287863     1.91345164    -0.96177693
H     -0.82965987     1.89701452     0.77828733
H     -0.90961842    -0.42600000    -0.13614384
H      0.70693198    -1.24219111    -1.68437845
H      1.79240109     0.13454899    -1.43845857
H      1.92952739    -2.38240508     0.22933758
H      0.14946214    -1.11430378     1.97742206
H      1.95383500     0.97982822     2.33380785
      17
Molecule      14245 -1664.28437876   CC1CC2C1OC2=N
C      0.42362783     1.54833126     0.08314351
C      0.12591628     0.05843977     0.01643787
C      0.96097199    -0.84127578    -0.95560242
C      1.32173310    -1.79408493     0.23093135
C      0.57792025    -0.83298230     1.19755372
O      1.86269825    -0.42700441     1.76962433
C      2.54955154    -1.33666787     0.97775856
N      3.76894547    -1.62449804     0.94557339
H      1.47595696     1.72597971     0.32094387
H      0.20295637     2.03001668    -0.87509828
H     -0.18136333     2.03984777     0.85268341
H     -0.94387672    -0.10530175    -0.15463779
H      0.36640455    -1.32158088    -1.73447227
H      1.82463201    -0.36276154    -1.42267788
H      1.14497343    -2.86171154     0.12686021
H     -0.12372880    -1.11769135     1.98161867
H      4.29945931    -1.07161338     1.62116704
      16
Molecule      14246 -1615.34240524   CC1CC2C1OC2=O
C      0.40629547     1.54207091     0.08011047
C      0.11258143     0.05125593     0.01609157
C      0.94277622    -0.84700669    -0.96124076
C      1.30515462    -1.80103849     0.22594368
C      0.57215629    -0.84053305     1.19406381
O      1.86099263    -0.43059904     1.75713586
C      2.55036604    -1.32710930     0.96382771
O      3.72017422    -1.53424330     0.95986002
H      1.46046290     1.72495552     0.30521489
H      0.17171066     2.02266692    -0.87524494
H     -0.19182641     2.02976486     0.85714527
H     -0.95708202    -0.11684139    -0.14974035
H      0.34502803    -1.32970982    -1.73570912
H      1.80275738    -0.36835479    -1.43513985
H      1.13775808    -2.87058714     0.12537196
H     -0.11970028    -1.12723499     1.98479009
      17
Molecule      14247 -1653.17620614   CC1CC2N1CC2=O
C      0.31287127     1.57419911    -0.12580739
C      0.06933892     0.07840514    -0.02959327
C      0.87857038    -0.87040408    -0.96042627
C      1.28506640    -1.64308336     0.32133062
N      0.53862366    -0.65880374     1.20787925
C      1.82091292    -0.17681091     1.81056450
C      2.60501431    -1.20104139     0.96709467
O      3.74897303    -1.53133666     0.87267559
H      1.37637679     1.82886355    -0.17162366
H     -0.15358685     1.96312641    -1.03708535
H     -0.13125075     2.09861231     0.72728259
H     -1.00675747    -0.10423448    -0.11942992
H      0.29156516    -1.44599804    -1.67811299
H      1.71249268    -0.40173403    -1.49034701
H      1.02901497    -2.70417995     0.38181476
H      2.08096150     0.87319940     1.64704230
H      1.86560305    -0.37459026     2.88767057
      17
Molecule      14248 -1666.86156015   CC1CN2C1CC2=O
C     -0.00184244     1.58272108    -0.07022325
C      0.01292063     0.06154288     0.01025622
C      1.05376799    -0.67233068    -0.89873075
N      1.75700456    -1.19716208     0.31762686
C      0.71609026    -0.61365288     1.23706475
C      1.82402608     0.11742542     2.02873973
C      2.75146530    -0.35097998     0.88171007
O      3.84268872    -0.06148906     0.48634922
H      1.00513833     2.00622701     0.00276839
H     -0.42433803     1.91134693    -1.02552468
H     -0.60975788     2.01637680     0.73115856
H     -1.00230900    -0.32183436    -0.12358532
H      0.64464999    -1.47939707    -1.51093514
H      1.69358438    -0.03903166    -1.52011724
H      0.10609306    -1.32641761     1.79537549
H      1.75821427     1.20220538     2.12883556
H      2.04011701    -0.31700683     3.00810148
      16
Molecule      14249 -1536.43434453   CC1NC2C1OC2=N
C      0.38001054     1.52737347     0.00693418
C      0.12216881     0.03303528     0.04394346
N      0.98058909    -0.78937446    -0.86893729
C      1.30874460    -1.73972161     0.23091198
C      0.63059841    -0.79365534     1.24759509
O      1.94351223    -0.39239286     1.74330636
C      2.59028489    -1.31702188     0.92585807
N      3.79714776    -1.63722691     0.85721409
H      1.42954770     1.73764699     0.22409121
H      0.14558487     1.92976786    -0.98342984
H     -0.24326165     2.04725186     0.74261197
H     -0.94803019    -0.17792653    -0.09432699
H      0.47371342    -1.22097493    -1.63203119
H      1.10531508    -2.79858807     0.07977000
H     -0.03898531    -1.05921439     2.06380811
H      4.36858345    -1.09149675     1.50486582
      15
Molecule      14250 -1487.12904302   CC1NC2C1OC2=O
C      0.38312731     1.51579433     0.01087189
C      0.11266440     0.02404514     0.04822432
N      0.95823816    -0.80671294    -0.87026621
C      1.27726884    -1.75928278     0.22736390
C      0.61928893    -0.81089134     1.24851747
O      1.93688212    -0.41815066     1.73891762
C      2.58501397    -1.32121886     0.90876838
O      3.74741784    -1.54607584     0.85638374
H      1.43580773     1.71872963     0.21927465
H      0.14283399     1.92096272    -0.97688281
H     -0.22996781     2.03892905     0.75251978
H     -0.95880116    -0.18016183    -0.08576017
H      0.44740322    -1.22968982    -1.63534375
H      1.07630472    -2.81965954     0.08154602
H     -0.04538018    -1.07408547     2.06831052
      16
Molecule      14251 -1593.38020133   CC1OC2C1CC2=O
C     -0.74340789     1.34251650     0.04368428
C     -0.00310544     0.02370798     0.01336681
O      1.13055600     0.02457433    -0.90469750
C      1.98799975    -0.60262682     0.07543384
C      0.89631987    -0.43509559     1.18191915
C      1.74514349     0.66644807     1.87500030
C      2.83038335     0.48285587     0.78800327
O      3.90205134     0.97108454     0.59188885
H     -0.08475071     2.17293029     0.31025943
H     -1.16553177     1.55338951    -0.94382792
H     -1.56806392     1.29968753     0.76337179
H     -0.69374724    -0.78109597    -0.27686808
H      2.44737210    -1.53136470    -0.27313946
H      0.53886403    -1.24895843     1.80869270
H      1.31721300     1.66587062     1.97957963
H      2.12558808     0.35634273     2.85409547
      16
Molecule      14252 -1536.53286352   CC1OC2C1NC2=N
C      0.46732608     1.47974506    -0.09625518
C      0.10830385     0.02028139     0.07326012
O      0.86036457    -0.86191549    -0.80491679
C      1.26441652    -1.70731421     0.29198962
C      0.58056620    -0.76659415     1.32410529
N      1.91518570    -0.46532102     1.84227129
C      2.59554842    -1.24261635     0.89103470
N      3.79762925    -1.48004874     0.59053444
H      1.52352201     1.65381190     0.12682558
H      0.28496939     1.79063034    -1.12922345
H     -0.14543135     2.10620809     0.56127983
H     -0.96719349    -0.13546302    -0.09275652
H      1.06823239    -2.76690479     0.13072691
H     -0.15802386    -1.05507127     2.07145144
H      2.22827765     0.40814986     2.24463373
H      4.44930798    -0.93248428     1.15626766
      15
Molecule      14253 -1488.20961433   CC1OC2C1NC2=O
C     -0.04754360     1.55324357    -0.02439323
C      0.08389566     0.04921772     0.05159168
O      1.09896225    -0.48640025    -0.84484968
C      1.72280862    -1.23447124     0.21802397
C      0.76644186    -0.62214088     1.27420809
N      1.92344055     0.06867417     1.83504007
C      2.84335304    -0.39650965     0.90367633
O      4.00433274    -0.16431039     0.72295440
H      0.88867972     2.04433107     0.25398663
H     -0.29848232     1.85426402    -1.04578724
H     -0.84598775     1.90259684     0.63937388
H     -0.87635793    -0.43975185    -0.16286061
H      1.87237939    -2.29133607    -0.00290892
H      0.15711378    -1.17998470     1.98363854
H      1.97299436     0.88328478     2.43173460
      15
Molecule      14254 -1473.64637457   CC1OC2C1OC2=N
C      0.45309935     1.48812743    -0.00825873
C      0.11841615     0.01685400     0.07576930
O      0.89561189    -0.81491615    -0.84135048
C      1.30022726    -1.70249037     0.22042457
C      0.61098375    -0.81552875     1.27373121
O      1.91170991    -0.39625033     1.77856416
C      2.58206211    -1.24016244     0.89332310
N      3.80109379    -1.48323817     0.76144040
H      1.49491939     1.66590818     0.26536721
H      0.28967884     1.84687541    -1.02857839
H     -0.19175693     2.06324330     0.66456898
H     -0.95154400    -0.15855367    -0.10290056
H      1.14222813    -2.75880106     0.00617845
H     -0.06166317    -1.11655273     2.07368032
H      4.36971878    -0.93715506     1.41144817
      14
Molecule      14255 -1423.71607363   CC1OC2C1OC2=O
C      0.44103128     1.47822788    -0.00721611
C      0.10339637     0.00853908     0.08117629
O      0.87271591    -0.82813335    -0.84273103
C      1.27529928    -1.71466858     0.21741924
C      0.60305541    -0.82747613     1.27503645
O      1.90706654    -0.40704154     1.77045622
C      2.58200517    -1.22970906     0.87836961
O      3.75267337    -1.37691443     0.77444714
H      1.48507179     1.65626557     0.25771277
H      0.26908403     1.83579159    -1.02650351
H     -0.19774698     2.05428670     0.67034801
H     -0.96655335    -0.16840500    -0.09123806
H      1.12286665    -2.77344983     0.00915948
H     -0.06066037    -1.13034495     2.08057102
      17
Molecule      14256 -1654.09111495   CN1CC2C1CC2=O
C     -0.03264861     1.60213496     0.19253814
N      0.02459309     0.16074764     0.12817262
C     -1.22641884    -0.60186846     0.31851358
C     -0.46431980    -1.60884918     1.21376030
C      0.71609207    -0.58147301     1.20868205
C      1.69570048    -1.63937172     0.64297141
C      0.47606053    -2.57102968     0.45397530
O      0.31463576    -3.63674633    -0.06273534
H      0.97856021     2.01743503     0.12703834
H     -0.60617296     1.98721044    -0.65731738
H     -0.50201051     1.98491066     1.11940699
H     -1.98437384    -0.05289604     0.89957766
H     -1.68796836    -0.97901620    -0.60031395
H     -0.96288838    -2.00470115     2.09732536
H      1.00938885     0.00117102     2.08565958
H      2.26472494    -1.37205314    -0.24963940
H      2.37279729    -2.05355589     1.40074400
      16
Molecule      14257 -1597.25130725   OC1CC2C1CC2=O
O     -0.21639390     1.44091244     0.38639329
C     -0.02467784     0.07566163     0.10076123
C      0.34504900    -0.88919978     1.26990583
C     -0.86374272    -1.80869621     0.88047022
C     -1.33604935    -0.69476800    -0.13798582
C     -2.49913704    -0.31177452     0.82261650
C     -2.10267063    -1.50035781     1.72231473
O     -2.61327458    -2.02825415     2.66728561
H      0.64172809     1.84486491     0.55016670
H      0.66407006    -0.05767665    -0.74534136
H      1.32247448    -1.36890312     1.19060592
H      0.25715540    -0.43322677     2.25944291
H     -0.63998887    -2.84527060     0.63030213
H     -1.62213374    -0.90982357    -1.16630746
H     -2.41898939     0.67524465     1.28423215
H     -3.50153914    -0.41922884     0.39850908
      15
Molecule      14258 -1491.50341153   OC1CC2C1NC2=O
O     -0.09607573     1.43868637    -0.05901961
C     -0.01168897     0.03843523     0.04206932
C      0.27048639    -0.60264006     1.43869565
C     -1.09993393    -1.35044372     1.36335840
C     -1.40648127    -0.63668689     0.00266912
N     -2.46524236     0.09568436     0.69307808
C     -2.21575325    -0.45646849     1.94104243
O     -2.67144484    -0.23614454     3.02929545
H      0.78289453     1.81004422     0.06650999
H      0.64820275    -0.38396488    -0.72900420
H      1.13838113    -1.26486942     1.44962528
H      0.35132818     0.10471447     2.26710628
H     -1.13091725    -2.42481428     1.52558194
H     -1.71659846    -1.13898988    -0.91389120
H     -2.80468182     1.02664486     0.49076835
      15
Molecule      14259 -1478.29245468   OC1CC2C1OC2=N
O      0.50191764     1.01573190    -0.67461749
C      0.08816723    -0.17602782    -0.07704037
C      0.23037630    -0.35732695     1.47529903
C     -1.30032887    -0.66829969     1.57592562
C     -1.43770474    -0.39307918     0.05190815
O     -2.10480222     0.87748028     0.34981688
C     -2.10556707     0.59745119     1.71809801
N     -2.61642769     1.22926900     2.66908762
H     -0.13592127     1.69326588    -0.41458828
H      0.56774307    -0.99601771    -0.61980445
H      0.86961773    -1.19389675     1.76247980
H      0.54981844     0.53399935     2.01851715
H     -1.63082651    -1.56228802     2.09741643
H     -2.00261742    -0.97570252    -0.67479106
H     -3.09028139     2.07586031     2.35016337
      14
Molecule      14260 -1425.58291430   OC1CC2C1OC2=O
O     -0.33539096     1.42719766     0.37709859
C     -0.06066717     0.07957222     0.12794580
C      0.37220133    -0.85816714     1.30504023
C     -0.81106642    -1.81865208     0.94280909
C     -1.31438641    -0.78604939    -0.10053187
O     -2.42433440    -0.44163738     0.78014558
C     -2.07436902    -1.41471294     1.69370797
O     -2.64687011    -1.71115260     2.69079870
H      0.49783671     1.89669437     0.48518298
H      0.61997182    -0.05420451    -0.72663622
H      1.36212458    -1.30220765     1.18929820
H      0.29312851    -0.40815081     2.29634356
H     -0.61388774    -2.87228283     0.76489461
H     -1.66671794    -0.99677851    -1.10870287
      15
Molecule      14261 -1480.20322101   OC1CN2C1CC2=O
O     -0.11648610     1.45148888     0.12763871
C      0.01015291     0.05370717     0.01669222
C      0.28341635    -0.71546192     1.35191413
N     -1.11942288    -1.24347985     1.33635397
C     -1.38317445    -0.63875876    -0.01960924
C     -2.59937196     0.12339060     0.54403389
C     -2.10684803    -0.38815667     1.91659369
O     -2.32900854    -0.13295325     3.06238809
H      0.75353332     1.82703300     0.29790648
H      0.67394374    -0.22679316    -0.81156556
H      1.02032034    -1.51916854     1.27351188
H      0.50397139    -0.09246734     2.22309846
H     -1.55152620    -1.33262625    -0.84411373
H     -2.57223919     1.21010108     0.45878246
H     -3.57159386    -0.25201347     0.21680276
      18
Molecule      14262 -1836.15859482   C1C2CC1C=CC=C2
C     -0.02966902     1.53231581    -0.01633720
C      1.53177370     1.52811558     0.00772566
C      1.42028796     0.10144982     0.63291600
C     -0.00775081    -0.02885151     0.01451377
C     -0.01284174    -0.65489039    -1.35368684
C      0.78514122    -0.31127784    -2.37854066
C      1.81263915     0.72794656    -2.38309012
C      2.15168315     1.53427491    -1.36325907
H     -0.42685394     1.92911778     0.92088413
H     -0.52138124     2.01483890    -0.86276241
H      1.99994058     2.28787700     0.63662974
H      2.16745411    -0.63862748     0.34123991
H      1.36262841     0.16323041     1.72215950
H     -0.75944507    -0.50275435     0.64879338
H     -0.73001364    -1.45531948    -1.51585718
H      0.66821768    -0.85401317    -3.31340213
H      2.34988059     0.84690948    -3.32086305
H      2.94315359     2.25979385    -1.53213315
      16
Molecule      14263 -1646.88165866   C1C2OC1C=CC=C2
C     -0.06364019     1.56872505    -0.00980999
C      1.48189128     1.47718450     0.00801094
O      1.38405415     0.11178527     0.50338356
C      0.01554357     0.02260198     0.01495769
C     -0.04650221    -0.63458240    -1.34298955
C      0.77164891    -0.32471744    -2.36060277
C      1.81169711     0.70706981    -2.36555753
C      2.13298822     1.52752326    -1.35335660
H     -0.45415453     1.96685537     0.92749257
H     -0.54299737     2.04789165    -0.86358232
H      2.01067767     2.11346931     0.72329899
H     -0.62154552    -0.49760767     0.73579634
H     -0.79110411    -1.41352368    -1.48241618
H      0.65657448    -0.87432625    -3.29139084
H      2.35769260     0.81335140    -3.29951226
H      2.91712914     2.26523426    -1.50008274
      20
Molecule      14264 -1963.81912119   C1C2CC1C=CCC2
C      0.03576721     1.57366103    -0.21864338
C      1.53590652     1.47701650     0.17883084
C      1.18566807     0.15571458     0.92390072
C     -0.08310542     0.03376314     0.02327552
C      0.12491278    -0.76231493    -1.23787971
C      1.23131148    -0.78024827    -1.98440160
C      2.53805002    -0.07372086    -1.69963405
C      2.48665999     1.31420785    -1.02176715
H     -0.54004877     2.14362276     0.51690895
H     -0.20108576     1.93712371    -1.22206103
H      1.89999877     2.29384481     0.80896083
H      1.90473858    -0.66602893     0.89739024
H      0.91040871     0.34602202     1.96511354
H     -0.99324411    -0.29868124     0.52837118
H     -0.72655865    -1.34944843    -1.57515660
H      1.22923573    -1.40093809    -2.87826887
H      3.16158129    -0.74242940    -1.08805844
H      3.09020043     0.03414068    -2.64045881
H      2.21995017     2.07083427    -1.77091500
H      3.50872586     1.55326631    -0.70332192
      18
Molecule      14265 -1772.51532945   C1C2CC1C=CCO2
C      0.06838159     1.59539610    -0.19300025
C      1.56574852     1.42086377     0.18507427
C      1.17084833     0.10169196     0.90252938
C     -0.10324901     0.05275593     0.00277565
C      0.12978684    -0.71376010    -1.27219576
C      1.26306046    -0.68687159    -1.97428909
C      2.52812897     0.06589249    -1.62565301
O      2.41478932     1.30488594    -0.94328574
H     -0.47397619     2.16700233     0.56646651
H     -0.13632230     2.00430578    -1.18395898
H      2.01423673     2.20532131     0.80068530
H      1.85953402    -0.74445307     0.86326187
H      0.91754928     0.30243701     1.94698794
H     -1.02637939    -0.27516574     0.48536391
H     -0.69753804    -1.31292437    -1.64398746
H      1.33795062    -1.28485554    -2.88007975
H      3.20010322    -0.61188018    -1.07023439
H      3.05593862     0.31719431    -2.55196501
      17
Molecule      14266 -1667.21233795   C1C2CC1N=COC2
C      0.00470900     1.50172081    -0.17644082
C      1.53640661     1.45806050     0.06690694
C      1.33835101     0.10688984     0.80342920
C     -0.00902433    -0.04272454     0.03391765
N      0.10898074    -0.79313239    -1.19561689
C      0.99540355    -0.55899243    -2.06350915
O      2.01037764     0.33834181    -2.15979243
C      2.36032229     1.35408465    -1.20255530
H     -0.51917820     2.02647766     0.62710801
H     -0.35574855     1.86745188    -1.14144684
H      1.96449671     2.27863766     0.65192721
H      2.08053276    -0.68056700     0.64862268
H      1.18068691     0.24855085     1.87608049
H     -0.84932878    -0.44701993     0.60205571
H      1.02489498    -1.16660157    -2.96774820
H      2.31474064     2.30347325    -1.75049681
H      3.41043429     1.16659564    -0.94645658
      18
Molecule      14267 -1778.83936988   C1C2CCC=CC1O2
C     -0.03438163     1.59891802     0.18506253
C      1.47093156     1.43228016    -0.11282156
C      2.38740260     1.33319854     1.12032910
C      2.41429579    -0.06871404     1.77186053
C      1.08463126    -0.73361427     2.05592013
C      0.00704360    -0.71117407     1.26944019
C     -0.06512810     0.06180592    -0.01827732
O      1.22124615     0.12451472    -0.69394291
H     -0.32662167     1.97973767     1.16449194
H     -0.55828594     2.14140796    -0.60469255
H      1.88936207     2.11748622    -0.85714501
H      3.41534156     1.58775857     0.83762886
H      2.07366565     2.08670049     1.85320488
H      2.99104733    -0.73407842     1.11774326
H      2.98315503     0.00160576     2.70547889
H      1.03694723    -1.31525195     2.97402684
H     -0.89310653    -1.24139229     1.57147463
H     -0.84040055    -0.33286858    -0.68257410
      20
Molecule      14268 -1968.81158653   C1C2CC1CC=CC2
C      0.02941938     1.48261843    -0.35195764
C      1.52955939     1.49921707     0.05953372
C      1.26995089     0.21097135     0.89202892
C     -0.02879750    -0.01469745     0.06598564
C      0.13359008    -0.99219601    -1.09519952
C      1.29182134    -0.78213081    -2.03541820
C      2.24952798     0.14826117    -2.03938253
C      2.49700142     1.30380860    -1.10498141
H     -0.57932681     2.11202613     0.30299169
H     -0.20987406     1.72450401    -1.39180346
H      1.84851962     2.37340912     0.63508898
H      2.03183697    -0.57343309     0.85615357
H      1.05196971     0.43981277     1.93883373
H     -0.90938727    -0.30584580     0.64650738
H      0.20567079    -2.01402553    -0.69129031
H     -0.79195052    -0.99130194    -1.69173080
H      1.33285996    -1.52292457    -2.83355990
H      2.98542044     0.08250126    -2.84039944
H      2.52033912     2.22651161    -1.70543971
H      3.51802814     1.20385920    -0.70499502
      17
Molecule      14269 -1670.22124585   C1C2CC1OC=NC2
C     -0.03245540     1.37698522    -0.27589475
C      1.49136391     1.50850985     0.00217519
C      1.38997352     0.24227177     0.89828322
C      0.07637113    -0.10676491     0.15534851
O      0.24960419    -1.01399532    -0.93124885
C      1.20268223    -0.79891052    -1.87798315
N      2.07004094     0.09753367    -2.06240560
C      2.33315306     1.26854992    -1.24948320
H     -0.63693882     1.94511226     0.43591155
H     -0.39205087     1.57281572    -1.28919425
H      1.82403046     2.42971193     0.48941548
H      2.19724222    -0.49274064     0.84819922
H      1.19115340     0.48678981     1.94495325
H     -0.74303529    -0.53440633     0.73473128
H      1.13749832    -1.61994466    -2.59246920
H      2.24527989     2.14114998    -1.91245119
H      3.39399433     1.22478148    -0.96421281
      18
Molecule      14270 -1784.40286883   C1C2CC=CCC1O2
C      0.01127011     1.50630456     0.44161743
C      1.46845068     1.46306914    -0.06258500
C      2.52369813     1.23591147     1.00963650
C      2.25090831     0.12430074     1.99066587
C      1.28225363    -0.79468478     1.99580952
C      0.15237115    -1.01381961     1.02223017
C     -0.02498200     0.04621409    -0.05465491
O      1.20024147     0.24609274    -0.80531169
H     -0.14895221     1.68114769     1.50668800
H     -0.62336050     2.17194925    -0.14557520
H      1.77647281     2.27316492    -0.73314162
H      3.48598089     1.03813924     0.51447761
H      2.66860450     2.17720767     1.56120523
H      2.97772220     0.07327450     2.80016270
H      1.29952166    -1.51887381     2.80907413
H      0.29650305    -1.98778838     0.53141960
H     -0.79214374    -1.10607667     1.57958556
H     -0.85388647    -0.22231950    -0.71917431
      22
Molecule      14271 -2098.94324519   C1C2CC1CCCC2
C     -0.05537105     1.51515594     0.05166253
C      1.50057586     1.54938669     0.02407763
C      1.47621946     0.08629899     0.55936136
C      0.01004505    -0.04159254     0.05251955
C     -0.13448483    -0.69640038    -1.32990277
C      0.99457300    -0.42116989    -2.34141469
C      1.34911095     1.05982913    -2.54139563
C      2.11240587     1.71666175    -1.37536331
H     -0.44723823     1.89643537     0.99900776
H     -0.59670985     2.00429685    -0.76368782
H      1.96734540     2.27367900     0.69868623
H      2.22019083    -0.61424802     0.16841201
H      1.52544743     0.06249466     1.65179215
H     -0.68615328    -0.52652180     0.74369345
H     -0.21445580    -1.78328978    -1.19896869
H     -1.09115078    -0.37328409    -1.76373960
H      1.89865470    -0.96889348    -2.04544045
H      0.69304526    -0.84926402    -3.30508208
H      1.96408743     1.16090098    -3.44385186
H      0.42975779     1.62348276    -2.74645839
H      2.20701206     2.78828922    -1.59338179
H      3.13775822     1.32187257    -1.35044775
      20
Molecule      14272 -1909.31490373   C1C2CC1COCC2
C     -0.03463012     1.53542960     0.08427850
C      1.51952242     1.52325824     0.00948550
C      1.46960971     0.04625297     0.50669931
C     -0.00539123    -0.01899376     0.01914353
C     -0.13008292    -0.61357737    -1.38978390
O      0.98267031    -0.38850200    -2.23846972
C      1.25991253     0.97460051    -2.51142442
C      2.07530568     1.67430335    -1.41322008
H     -0.38557769     1.88247322     1.06013167
H     -0.58871383     2.07481961    -0.69046511
H      2.03578590     2.22337550     0.67259581
H      2.17325861    -0.65774010     0.05663809
H      1.54056121    -0.01499975     1.59593482
H     -0.72162994    -0.53177827     0.66913102
H     -0.20966571    -1.70372837    -1.31954649
H     -1.05286813    -0.24058431    -1.86766334
H      1.82956448     0.98723732    -3.44697929
H      0.32017086     1.51789695    -2.69936119
H      2.13267667     2.73915518    -1.67678924
H      3.10304519     1.29026629    -1.43243678
      20
Molecule      14273 -1908.56251988   C1C2CC1OCCC2
C     -0.05136294     1.51282292     0.05746891
C      1.50579929     1.55365668     0.02154594
C      1.48792859     0.08679559     0.54597132
C      0.03027763    -0.04310550     0.02437206
O     -0.13439671    -0.62603489    -1.25513085
C      0.90273643    -0.46360335    -2.21023530
C      1.30402044     0.98571594    -2.50732257
C      2.09381163     1.69564340    -1.39021968
H     -0.44312806     1.86093549     1.01777584
H     -0.60944553     1.99751481    -0.74669518
H      1.98211583     2.27977692     0.68659589
H      2.24024709    -0.61302529     0.17360804
H      1.49897312     0.05219788     1.63884833
H     -0.67636006    -0.57710282     0.66472492
H      1.79346262    -1.04391142    -1.92183679
H      0.50496061    -0.92405881    -3.12023779
H      1.91329403     0.98271878    -3.41957838
H      0.39534348     1.54938442    -2.74825285
H      2.16800039     2.76002448    -1.64494095
H      3.12364109     1.31350887    -1.37446249
      18
Molecule      14274 -1717.48337653   C1C2CC1OCCO2
C     -0.04352523     1.47509679    -0.09483921
C      1.50649737     1.55719798     0.00321566
C      1.46952951     0.15810371     0.68784029
C      0.08067865    -0.07320310     0.02714722
O      0.09300263    -0.75134838    -1.21690357
C      1.22916720    -0.56821032    -2.04576526
C      1.61738982     0.88632053    -2.32028310
O      2.20382376     1.57837658    -1.23006512
H     -0.50327995     1.90373350     0.80010581
H     -0.54419789     1.87880972    -0.97637844
H      1.93094394     2.37955751     0.58332619
H      2.28393486    -0.53605133     0.47415514
H      1.36237256     0.25429270     1.77195058
H     -0.68014780    -0.58415654     0.62130892
H      2.10240942    -1.10403851    -1.64538519
H      0.96370162    -1.03726272    -2.99934047
H      2.38096363     0.89424336    -3.10557295
H      0.74010245     1.42589612    -2.70653806
      18
Molecule      14275 -1723.09707624   C1C2CC1OCOC2
C     -0.01999999     1.55833235     0.04672540
C      1.53556001     1.51271770     0.01173530
C      1.43997470     0.04749172     0.53022394
C     -0.01627035     0.00714909    -0.02280187
O     -0.11769344    -0.55157467    -1.32414833
C      0.47675589     0.16081484    -2.38055566
O      1.83892662     0.43984980    -2.20323384
C      2.12486846     1.58178990    -1.40123821
H     -0.38187707     1.88470129     1.02531933
H     -0.55496637     2.12115907    -0.72270348
H      2.05197906     2.23996670     0.64520922
H      2.13329612    -0.68608616     0.11690331
H      1.45126458    -0.00076363     1.62251268
H     -0.76099736    -0.52568359     0.57184933
H      0.39988473    -0.50126534    -3.24617639
H     -0.07216081     1.09643280    -2.58176712
H      1.77659472     2.49599038    -1.90956825
H      3.21730369     1.62120425    -1.35150115
      20
Molecule      14276 -1915.97340671   C1C2CCCCC1O2
C     -0.01761511     1.63845460     0.11876896
C      1.49431352     1.37266902    -0.04996217
C      2.32234337     1.33682351     1.24061599
C      2.03410374     0.11421835     2.13352039
C      0.55026508    -0.14317316     2.45177383
C     -0.27930212    -0.68244615     1.27050400
C     -0.14175424     0.10829599    -0.02789023
O      1.21629791     0.03528529    -0.54433104
H     -0.35629596     2.09461818     1.05051777
H     -0.44524299     2.17984356    -0.72689169
H      1.99500184     1.97719257    -0.81423838
H      3.38916976     1.33601560     0.98736851
H      2.13724512     2.26905404     1.79188790
H      2.44848061    -0.77560327     1.64722604
H      2.58387295     0.24304901     3.07310126
H      0.48659225    -0.87171603     3.26845344
H      0.09427160     0.77628308     2.84209798
H      0.02437820    -1.71442247     1.05210878
H     -1.33958898    -0.72141279     1.55385088
H     -0.85881495    -0.25227559    -0.77410032
      18
Molecule      14277 -1725.61150668   C1C2CCOCC1O2
C     -0.07262154     1.57883907     0.07455740
C      1.46677435     1.49449502    -0.02871461
C      2.21299565     1.57046872     1.30692929
C      1.92693783     0.35999946     2.21127270
O      0.54134361     0.09032785     2.38851285
C     -0.05470671    -0.65584867     1.34205894
C      0.00491424     0.04306808    -0.01283979
O      1.37353226     0.11962104    -0.49634331
H     -0.49201974     2.00313893     0.98678860
H     -0.53084122     2.03253523    -0.80538889
H      1.93566192     2.13649670    -0.78134772
H      3.29554924     1.60939575     1.13241453
H      1.93544527     2.50316771     1.81342601
H      2.42846676    -0.52593000     1.79918228
H      2.32985512     0.54605687     3.21203355
H      0.42402309    -1.64432490     1.24757170
H     -1.09934145    -0.80572598     1.63839957
H     -0.64519874    -0.46623635    -0.73371561
      17
Molecule      14278 -1676.57415171   CC1C2CC(=N)OC12
C      0.29407126     1.63073606     0.01070338
C      0.10957094     0.13098689    -0.06048221
C      0.57568272    -0.73492063    -1.22570856
C      1.65364880    -0.19643169    -2.14737988
C      2.84031468     0.06966941    -1.23262608
N      3.92532742     0.61363400    -1.57577777
O      2.55566459    -0.35679595     0.04186699
C      1.23309091    -0.85358567     0.12364785
H      1.26393627     1.95454208    -0.37327340
H     -0.48145424     2.14334217    -0.56798738
H      0.22161194     1.97656645     1.04701923
H     -0.82784510    -0.21652547     0.36867186
H     -0.08839002    -1.50490420    -1.59854388
H      1.93479281    -0.93825377    -2.90110959
H      1.38487834     0.71835822    -2.68213240
H      4.55834148     0.68766732    -0.77769002
H      1.15932719    -1.70996758     0.78256195
      18
Molecule      14279 -1800.39432014   CC1C2CC(=O)CC12
C     -0.38201796     1.42246144    -0.09934311
C     -0.02332737    -0.04450565     0.02007616
C      1.33451459    -0.61861451    -0.32144191
C      2.52230974     0.31666050    -0.42538180
C      2.62994594     1.01947175     0.93870345
O      3.32240401     1.97305121     1.18044909
C      1.70531936     0.30965680     1.94243983
C      0.83605493    -0.62288953     1.12320942
H      0.43412308     2.09202774     0.18422936
H     -0.66022923     1.67004025    -1.12959657
H     -1.23678870     1.66509823     0.54144804
H     -0.84309608    -0.70008659    -0.26471549
H      1.36517873    -1.54126056    -0.88960553
H      3.45095243    -0.24458266    -0.59009516
H      2.46378460     1.06557153    -1.22151594
H      2.33582367    -0.25413913     2.64179638
H      1.16693568     1.05445611     2.53703194
H      0.51151779    -1.54858140     1.58450761
      17
Molecule      14280 -1672.51793051   CC1C2CC(=O)CN12
C     -0.41434575     1.38926921     0.22479566
C     -0.02969355    -0.06012438     0.02280080
C      0.61622158    -0.59463041    -1.20802967
C      1.23625002     0.36661333    -2.19686175
C      2.30834901     1.12076927    -1.39217952
O      2.95466074     2.05999120    -1.77192226
C      2.40483368     0.44967733    -0.01189591
N      1.35691545    -0.56535387     0.09215864
H      0.18866031     2.09552293    -0.35036093
H     -1.45848286     1.53487507    -0.07104862
H     -0.33104368     1.66567688     1.28168668
H     -0.70973881    -0.74426388     0.52848969
H      0.34359206    -1.58434769    -1.56309485
H      1.72736967    -0.16490377    -3.01993468
H      0.54096142     1.08000695    -2.64883758
H      3.38523494    -0.03461746     0.07643971
H      2.34755957     1.20271873     0.78057604
      17
Molecule      14281 -1693.91161083   CC1C2CC(=O)NC12
C     -0.07884307     1.55965297     0.06486532
C      0.03577047     0.05588742    -0.03429297
C      0.69000060    -0.67113058    -1.19865002
C      1.64816844     0.07057747    -2.11535771
C      2.79412915     0.55052397    -1.20563266
O      3.70931796     1.28353947    -1.50440042
N      2.56697963     0.01207359     0.04060625
C      1.33276090    -0.70245764     0.17325800
H      0.83678202     2.07034998    -0.24327222
H     -0.89312778     1.93091246    -0.56661472
H     -0.29308472     1.86363415     1.09511705
H     -0.83072735    -0.47572294     0.35329870
H      0.19498783    -1.55493670    -1.58197336
H      2.05583230    -0.58401451    -2.89205830
H      1.21547414     0.93791787    -2.62254271
H      3.10340603     0.34171856     0.82785121
H      1.36159077    -1.59875420     0.78319772
      16
Molecule      14282 -1626.52085892   CC1C2CC(=O)OC12
C     -0.33418922     1.46083515     0.09889221
C     -0.02268529    -0.01365283    -0.02826035
C      0.72067944    -0.63464431    -1.20566478
C      1.59081083     0.25475658    -2.06547385
C      2.64072783     0.82605103    -1.10548664
O      3.50386791     1.61841755    -1.33642446
O      2.44591306     0.30432167     0.14616337
C      1.35203098    -0.59181753     0.16489296
H      0.49779518     2.09740543    -0.21080269
H     -1.20377711     1.72711543    -0.51086552
H     -0.56371817     1.71370717     1.13885214
H     -0.80666048    -0.66240448     0.35590628
H      0.35055574    -1.56321823    -1.62195523
H      2.10400189    -0.30735131    -2.85162786
H      1.07199415     1.08604416    -2.55165859
H      1.54362611    -1.45524139     0.78940954
      16
Molecule      14283 -1579.40807549   CC1C2NC(=O)NC12
C     -0.05165232     1.56829539     0.01782736
C      0.04111889     0.06136538     0.04472287
C      1.32880509    -0.71040386    -0.21620508
N      2.59219364    -0.05824921    -0.03547854
C      2.72267719     0.46914656     1.24677633
O      3.56521375     1.24812178     1.63074248
N      1.68434115    -0.07787595     1.99644092
C      0.71147463    -0.72374280     1.16546799
H      0.84339982     2.04653501     0.42216036
H     -0.18547931     1.93121962    -1.00685061
H     -0.90656782     1.91565521     0.60778504
H     -0.83197331    -0.45354559    -0.35034089
H      1.32319799    -1.58373879    -0.85870248
H      3.06793802     0.42208550    -0.78154692
H      1.44256335     0.38703815     2.85613508
H      0.23545533    -1.60724429     1.57580865
      15
Molecule      14284 -1512.84124351   CC1C2NC(=O)OC12
C     -0.07093631     1.56746787     0.00034475
C      0.04010471     0.06183135    -0.04952001
C      0.66995979    -0.70844529    -1.20769926
N      1.62737378    -0.03112666    -2.02412852
C      2.68459373     0.46859530    -1.29148603
O      3.57830401     1.17606849    -1.65930700
O      2.55034289     0.02182609     0.00559897
C      1.33716373    -0.68833255     0.14317493
H      0.78693407     2.06365137    -0.45834993
H     -0.97165553     1.90519602    -0.52241814
H     -0.13259616     1.91373341     1.03669506
H     -0.80256289    -0.47135403     0.38558874
H      0.19593156    -1.58655769    -1.63086197
H      1.41191151     0.40092330    -2.90689550
H      1.42550161    -1.54056524     0.80456276
      15
Molecule      14285 -1491.45195575   CC1C2OC(=N)OC12
C     -0.44433238     1.39322092    -0.13154109
C     -0.04882851    -0.05820830     0.01509022
C      1.33466336    -0.58918268    -0.29984908
O      2.38849011     0.34744163    -0.34772173
C      2.56098295     0.90055022     0.88259142
N      3.41890494     1.78932108     1.10689052
O      1.66778075     0.36803146     1.77687858
C      0.85247969    -0.57832712     1.11618223
H      0.36913831     2.07293329     0.12837143
H     -0.73602784     1.60611653    -1.16438132
H     -1.29447212     1.62558709     0.51709980
H     -0.82622314    -0.77431241    -0.24439390
H      1.51799947    -1.46055530    -0.91473709
H      3.38577346     2.07179551     2.08314254
H      0.62141173    -1.44006540     1.72884517
      14
Molecule      14286 -1445.01939259   CC1C2OC(=O)OC12
C     -0.06404401     1.56536549     0.01451893
C      0.05793409     0.05908961     0.05465471
C      1.34796107    -0.69011470    -0.19934764
O      2.54980870     0.03902393    -0.06243660
C      2.70214762     0.44023719     1.23340170
O      3.61167695     1.08366267     1.64362174
O      1.64106311     0.01996353     1.98226920
C      0.73909268    -0.70288454     1.17060373
H      0.82088751     2.06721058     0.41032606
H     -0.20683152     1.90816444    -1.01454424
H     -0.92363308     1.89343220     0.60642149
H     -0.80409475    -0.47965588    -0.33346630
H      1.43666963    -1.52927674    -0.87652016
H      0.30174752    -1.55308898     1.67706934
      17
Molecule      14287 -1670.80671218   CN1C2CC(=O)CC12
C     -0.46114447     1.31084304    -0.22194230
N      0.03204127    -0.04809925    -0.05677128
C      1.41842657    -0.41381407    -0.31084566
C      2.48738192     0.66003604    -0.37648194
C      2.44438983     1.38249001     0.98045848
O      3.02632179     2.39964814     1.24973673
C      1.53219649     0.59446784     1.93544293
C      0.84255393    -0.45335852     1.08304792
H     -0.70825150     1.46547532    -1.27683426
H     -1.38341423     1.41906771     0.35726227
H      0.22155444     2.11721449     0.08303227
H      1.55690385    -1.31298009    -0.90497588
H      3.47945860     0.20822499    -0.50063121
H      2.36854024     1.38373870    -1.18905737
H      2.15663759     0.11742398     2.70112228
H      0.86035644     1.28020272     2.46132165
H      0.53961281    -1.38283493     1.55735254
      15
Molecule      14288 -1488.60808284   OC1C2CC(=N)OC12
O     -0.40043843     1.50053000    -0.30895253
C     -0.13087829     0.15253718    -0.09029005
C     -1.31183038    -0.76933633     0.13192184
C     -2.66506058    -0.24462360    -0.31040339
C     -2.51105301     0.01094259    -1.80087739
N     -3.38111008     0.51616578    -2.55829412
O     -1.26166925    -0.39557188    -2.22210135
C     -0.49887128    -0.87171197    -1.13611404
H      0.03880277     1.77207363    -1.12228054
H      0.76280582    -0.05604721     0.49777461
H     -1.25631007    -1.51962424     0.91033110
H     -3.45291028    -0.98387432    -0.14167850
H     -2.95996942     0.68130123     0.18732789
H     -3.03177177     0.58650423    -3.51514621
H      0.14941592    -1.69628982    -1.40600767
      16
Molecule      14289 -1614.22230084   OC1C2CC(=O)CC12
O     -0.00075412     1.32537915    -0.20156708
C     -0.03530971    -0.06341734    -0.03485991
C     -0.49601934    -0.66013439     1.27495923
C     -1.10428321     0.29255093     2.28231802
C     -2.27506519     0.98401345     1.56031463
O     -2.87343866     1.94241840     1.96918141
C     -2.56727519     0.23764489     0.24909948
C     -1.39362053    -0.69530612     0.03083435
H      0.75694479     1.67266087     0.28098435
H      0.73438996    -0.60880750    -0.58013437
H     -0.00741073    -1.56012892     1.63043662
H     -1.50702308    -0.25203350     3.14514121
H     -0.42073198     1.05045785     2.67728969
H     -3.50050602    -0.32536357     0.37241857
H     -2.72548634     0.96253007    -0.55329428
H     -1.55424278    -1.62073748    -0.50923504
      15
Molecule      14290 -1505.68763557   OC1C2CC(=O)NC12
O      0.01885383     1.38892590     0.06016439
C     -0.02831957    -0.00058391     0.02237283
C     -1.35632097    -0.73757644     0.02238578
C     -2.60507438     0.05788241    -0.31588836
C     -2.41982605     0.53285565    -1.76816023
O     -3.17419131     1.20650631    -2.42842038
N     -1.18140279     0.07704289    -2.17906520
C     -0.48004167    -0.72850218    -1.22313363
H     -0.13046517     1.71472187    -0.83626226
H      0.77422834    -0.45788077     0.59484469
H     -1.44654312    -1.63651273     0.61964180
H     -3.51617124    -0.54209440    -0.24763338
H     -2.73756131     0.93885807     0.31931594
H     -0.84530841     0.26603477    -3.10971899
H      0.03499095    -1.60412734    -1.60159003
      14
Molecule      14291 -1438.99781173   OC1C2CC(=O)OC12
O     -0.01164982     1.33053931     0.21868267
C     -0.02631075    -0.04886747     0.03682556
C     -1.38172443    -0.72101946    -0.01296971
C     -2.56141628     0.18627440    -0.28211087
C     -2.26575661     0.82675406    -1.64083893
O     -2.88469537     1.66416753    -2.22205338
O     -1.10858427     0.29063747    -2.15842301
C     -0.53099725    -0.62888649    -1.26156810
H      0.56430028     1.72277029    -0.44705780
H      0.76987378    -0.59974360     0.53686851
H     -1.52830859    -1.65777642     0.50915021
H     -3.50167842    -0.36863180    -0.34815583
H     -2.69069645     0.98414324     0.45239001
H     -0.05554341    -1.46358095    -1.76087901
      14
Molecule      14292 -1390.63628446   OC1C2NC(=O)NC12
O     -0.01492142     1.39668255    -0.05173271
C     -0.02534796     0.01225688    -0.03379730
C     -0.44126033    -0.72357094     1.22144501
N     -1.14648206     0.10291642     2.16371285
C     -2.41913011     0.46170130     1.69538538
O     -3.23456960     1.13534552     2.27865759
N     -2.52603433    -0.07972350     0.42209705
C     -1.34396612    -0.76160411    -0.00247399
H     -0.13865357     1.69654815     0.85975229
H      0.76968280    -0.43899332    -0.62204931
H      0.09787903    -1.58141446     1.60462585
H     -1.00210892     0.02934189     3.15671914
H     -3.15937603     0.36045736    -0.22491223
H     -1.47660779    -1.65318417    -0.60582868
      13
Molecule      14293 -1324.09518037   OC1C2NC(=O)OC12
O     -0.21258380     1.42824935     0.04730060
C     -0.08251604     0.04869002     0.00085261
C     -1.35457207    -0.79373444     0.04169961
N     -2.56609649    -0.14336400    -0.34145963
C     -2.46050807     0.44632892    -1.58742023
O     -3.22007446     1.19345506    -2.12935200
O     -1.27864773     0.01545316    -2.16653961
C     -0.53288691    -0.71687745    -1.22318804
H      0.12412263     1.79861399    -0.77667584
H      0.77477159    -0.36829246     0.52856739
H     -1.43181179    -1.67866860     0.66176194
H     -3.15259510     0.32769070     0.32904104
H      0.03422824    -1.53000958    -1.65754335
      13
Molecule      14294 -1301.25446320   OC1C2OC(=N)OC12
O      0.13243262     1.25055697    -0.30857728
C     -0.00464435    -0.10844576    -0.08328688
C     -0.50108295    -0.61939207     1.25565911
O     -1.05761154     0.36402678     2.09364217
C     -2.16825282     0.89275938     1.49895933
N     -2.81574423     1.83330104     2.01592252
O     -2.42579501     0.25029859     0.31803929
C     -1.40416225    -0.67966021     0.05675167
H      0.59554215     1.64428783     0.43962208
H      0.70756941    -0.75587961    -0.59555853
H     -0.06306998    -1.45029750     1.79321488
H     -3.60226918     2.08902605     1.42470989
H     -1.74448770    -1.56730315    -0.45945875
      12
Molecule      14295 -1254.65498253   OC1C2OC(=O)OC12
O     -0.00834079     1.42478610     0.30642657
C     -0.03284659     0.05468689     0.11611182
C     -0.48331473    -0.80794365     1.27552359
O     -1.18719616    -0.14784155     2.29627545
C     -2.33411545     0.39319011     1.79603042
O     -3.10374275     1.05534493     2.40776459
O     -2.47195113     0.05687696     0.47429830
C     -1.35514685    -0.68812174     0.05346377
H     -0.48518819     1.84822601    -0.41637104
H      0.76804047    -0.37300940    -0.48792542
H      0.05098644    -1.68566193     1.61281888
H     -1.59033140    -1.46256436    -0.66483743
      18
Molecule      14296 -1784.16755278   CC1=CC2C(O)C2C1
C      0.08976046     1.46364927     0.02064636
C      0.03560845    -0.03133021    -0.01597219
C     -0.01644088    -0.82107880    -1.09925061
C      0.00007037    -2.27085572    -0.75711701
C      1.24513546    -2.74588804    -0.02816949
O      2.44263825    -2.03335660    -0.03703696
C      0.05082108    -2.30989532     0.77868203
C      0.03579949    -0.86006475     1.25945596
H      1.00078461     1.82170186     0.51659894
H      0.05985643     1.89430166    -0.98391216
H     -0.75293398     1.87253102     0.59301355
H     -0.03624721    -0.46091516    -2.12268809
H     -0.56947538    -2.97702922    -1.35192573
H      1.44250744    -3.81309932    -0.06098078
H      2.25297959    -1.16199045    -0.40901897
H     -0.49639631    -3.05717127     1.34195137
H      0.91263107    -0.63185775     1.88136880
H     -0.84726231    -0.63841561     1.87285600
      15
Molecule      14297 -1488.89736470   CC1=NC2C(O)C2O1
C      0.05327032     1.42687261     0.14238717
C      0.00148165    -0.05238438    -0.00461204
N      0.03219795    -0.71993940    -1.09491420
C      0.03467775    -2.11217529    -0.72196580
C      1.22592023    -2.55587864     0.10956419
O      2.36610289    -1.76867831     0.21015629
C     -0.03399318    -2.11845232     0.80867882
O     -0.09679036    -0.75248637     1.16203819
H      0.98158313     1.72491887     0.64010461
H      0.00453173     1.89343686    -0.84102172
H     -0.77769653     1.77628439     0.76232888
H     -0.46470352    -2.80566356    -1.38818359
H      1.40265861    -3.63066060     0.12278179
H      2.55003705    -1.40195350    -0.66232698
H     -0.61653318    -2.75884711     1.45792394
      20
Molecule      14298 -1970.69474244   CC1C2CC(C)=CC12
C     -0.09358914     1.54811379     0.09137397
C      0.04185045     0.04810579    -0.03557780
C      0.70099664    -0.64949778    -1.20265807
C      1.66115685     0.12946139    -2.10225202
C      2.80555603     0.52820210    -1.18372974
C      3.93939465     1.37679637    -1.66615945
C      2.62013160     0.03705574     0.04779019
C      1.34350321    -0.71844855     0.17932097
H      0.82844675     2.06539006    -0.18312099
H     -0.89739693     1.92384119    -0.55231398
H     -0.33629652     1.83039555     1.12190046
H     -0.82741085    -0.49146469     0.33573182
H      0.19504275    -1.51141718    -1.62262144
H      2.02110533    -0.49049048    -2.93520681
H      1.19074501     1.00932247    -2.56390516
H      3.59016839     2.35863253    -2.01137005
H      4.68186039     1.54187145    -0.88040780
H      4.44646447     0.91185850    -2.52199582
H      3.30216833     0.18685810     0.87851066
H      1.31315627    -1.61512088     0.79004904
      17
Molecule      14299 -1677.24433183   CC1C2OC(C)=NC12
C     -0.08753450     1.55947102     0.06309898
C      0.07054018     0.05722881     0.06384586
C      1.36295726    -0.65428433    -0.22674851
O      2.56026691     0.08922648    -0.05699584
C      2.61628938     0.40897279     1.27364317
C      3.78626725     1.23484560     1.68067411
N      1.68052457    -0.02484099     2.02503140
C      0.76103846    -0.73390809     1.17033750
H      0.74064190     2.05999930     0.56852455
H     -0.13851303     1.94512710    -0.96050219
H     -1.00834827     1.84707612     0.58038920
H     -0.78137851    -0.48161113    -0.34529649
H      1.46139327    -1.44557310    -0.95933192
H      3.74686372     2.22062550     1.20600428
H      3.78591209     1.35623979     2.76342057
H      4.71716859     0.75677869     1.36046187
H      0.27641505    -1.60390096     1.59726016
      16
Molecule      14300 -1562.08065653   CC1C2OC(N)=NC12
C     -0.08299525     1.55940515     0.01170848
C      0.06886835     0.05692984     0.06425846
C      1.36530508    -0.66497133    -0.19661814
O      2.56469317     0.08780205    -0.05174898
C      2.60520878     0.44263076     1.26733811
N      3.64170993     1.27707811     1.58928072
N      1.67432614     0.03015246     2.04225854
C      0.75907512    -0.69602430     1.19739728
H      0.75596736     2.07438818     0.48336486
H     -0.15100270     1.90806794    -1.02425001
H     -0.99398059     1.86922127     0.53381948
H     -0.77979936    -0.49387187    -0.33677010
H      1.47209380    -1.48011417    -0.90108045
H      4.47199095     1.16105091     1.02758147
H      3.81176712     1.34141160     2.58130386
H      0.27775801    -1.56091443     1.63929357
      14
Molecule      14301 -1373.95331772   NC1=NC2C(O)C2O1
N      0.14570579     1.28597795    -0.22402179
C      0.00962273    -0.06313436    -0.07719246
N     -1.08482259    -0.73618012    -0.10639076
C     -0.68913182    -2.12344639    -0.03505242
C      0.14761417    -2.60961235    -1.20128263
O      0.20723832    -1.88333111    -2.38334590
C      0.83642185    -2.11034691     0.05134615
O      1.18351280    -0.73423018     0.06410169
H      0.98441438     1.68360368     0.16961772
H     -0.69919526     1.80978662    -0.05793136
H     -1.34584860    -2.79555032     0.50543925
H      0.19013031    -3.68704553    -1.34567516
H     -0.53927391    -1.26990532    -2.37801511
H      1.48232320    -2.71586092     0.67358315
      15
Molecule      14302 -1439.41071296   NC1C2OC(N)=NC12
N      0.05232689     1.43668402    -0.04437054
C      0.00184585     0.00651002     0.04790374
C     -0.48987645    -0.71725494     1.28399366
O     -1.26295532     0.06393440     2.18530905
C     -2.37676372     0.42413334     1.48135003
N     -3.20196413     1.29104748     2.14285241
N     -2.51757801    -0.02326521     0.28919509
C     -1.31673037    -0.76770791     0.01186993
H     -0.82458173     1.79980505    -0.40390424
H      0.19603520     1.85980765     0.86645321
H      0.81781710    -0.51910114    -0.44680996
H      0.04924482    -1.51643445     1.77558213
H     -3.19307841     1.20688500     3.14841565
H     -4.12207989     1.36109607     1.73568590
H     -1.41383591    -1.63414424    -0.63102267
      22
Molecule      14303 -2097.51252360   CC1C2CC(C)CC12
C     -0.13039332     1.55909034    -0.01081016
C      0.04032119     0.05683203     0.03173733
C      1.31714816    -0.67004981    -0.33241034
C      2.63794926     0.09960377    -0.35457839
C      3.11770842     0.14486212     1.12106642
C      4.03242476     1.32090380     1.45852028
C      1.81738045     0.07202376     1.96580646
C      0.80985550    -0.68708859     1.10208798
H      0.76181671     2.10121988     0.31127755
H     -0.36476419     1.89426110    -1.02760593
H     -0.95446662     1.87445411     0.63925934
H     -0.85582357    -0.46973067    -0.29142316
H      1.23122919    -1.55068319    -0.95999299
H      3.37273886    -0.39392029    -0.99788813
H      2.51498607     1.11526551    -0.75158701
H      3.66899945    -0.78706784     1.30494409
H      3.52172880     2.27673669     1.28926998
H      4.34770998     1.29556264     2.50735497
H      4.93709580     1.31536146     0.84074946
H      1.98815562    -0.44047044     2.91739196
H      1.46462229     1.07996091     2.21864829
H      0.35511693    -1.58010824     1.51740243
      20
Molecule      14304 -1910.97027371   CC1C2CC(C)OC12
C     -0.02577278     1.59311250     0.04336733
C      0.04958032     0.08531590    -0.02387529
C      0.66691755    -0.68387297    -1.18634120
C      1.61788185     0.04157779    -2.13643708
C      2.93386947     0.11168296    -1.32721077
C      3.80203812     1.33262205    -1.57065512
O      2.52660202     0.09221426     0.05321829
C      1.34768946    -0.66369569     0.15777722
H      0.94604998     2.04758640    -0.15898355
H     -0.75352016     1.99408575    -0.67076116
H     -0.33137746     1.91335192     1.04502047
H     -0.81150606    -0.42269813     0.40589732
H      0.15116305    -1.56761998    -1.54314537
H      1.75016264    -0.51094265    -3.07067545
H      1.26655085     1.04649174    -2.39690023
H      3.52131503    -0.79996157    -1.52626138
H      3.23602488     2.25367279    -1.39902857
H      4.66692973     1.33077210    -0.90153641
H      4.16673003     1.33801877    -2.60279134
H      1.42026944    -1.52727017     0.81286486
      20
Molecule      14305 -1911.88894757   CC1C2CC(O)CC12
C      0.20389227     1.70635743     0.12049177
C      0.14636826     0.19436807     0.07086426
C      1.28826571    -0.70951402    -0.34223480
C      2.71936322    -0.18591113    -0.33868512
C      3.06633599     0.23026533     1.11340854
O      3.28460358     1.64184851     1.13412246
C      1.87737917    -0.23189303     2.00796803
C      0.77474815    -0.73684327     1.08561865
H      1.17060256     2.08028555     0.46165761
H      0.01317385     2.12879469    -0.87299295
H     -0.56828220     2.09706601     0.79395897
H     -0.81632343    -0.17338193    -0.28042736
H      1.06160769    -1.51903386    -1.02840019
H      3.39457577    -0.97851927    -0.67603681
H      2.87731441     0.67127875    -1.00098689
H      3.99130831    -0.26599050     1.43890170
H      3.46361392     1.89891175     2.04424629
H      2.19609517    -1.04664539     2.66731714
H      1.55462384     0.59206205     2.65646196
H      0.17271701    -1.56535672     1.44461750
      19
Molecule      14306 -1785.14960510   CC1C2CC(O)CN12
C      0.10617225     1.70379263    -0.07826214
C      0.07867262     0.19264133    -0.08486852
C      0.57662116    -0.67174876    -1.19048413
C      1.48495840    -0.09838238    -2.26944926
C      2.75977237     0.39635870    -1.54735711
O      2.86943414     1.80769768    -1.73309077
C      2.57747434    -0.04208794    -0.06330792
N      1.26071580    -0.67319262     0.12286866
H      0.91841170     2.12740603    -0.67006851
H     -0.84166707     2.08593866    -0.47370191
H      0.20071468     2.07585270     0.94899897
H     -0.77496505    -0.20740855     0.46253825
H      0.02557933    -1.57562718    -1.44056428
H      1.72681171    -0.87635700    -2.99858310
H      1.03863877     0.73485670    -2.81990312
H      3.65345151    -0.08199235    -1.97088201
H      3.64988170     2.11013928    -1.25774504
H      3.33237234    -0.78836345     0.20772070
H      2.70655161     0.81387482     0.60951830
      18
Molecule      14307 -1724.48575469   CC1C2OC(C)OC12
C     -0.05957983     1.61343392     0.07318636
C      0.03961896     0.10758668     0.07456275
C      1.33066408    -0.63661731    -0.21483366
O      2.52486071     0.10493837    -0.10879959
C      2.87619802     0.06567766     1.27086058
C      3.70216577     1.27006152     1.65215461
O      1.64227414     0.04838726     1.98203062
C      0.74751618    -0.67385804     1.16665984
H      0.84852558     2.06821890     0.46898929
H     -0.21257102     1.99005835    -0.94331562
H     -0.90185556     1.94619565     0.68830309
H     -0.83830365    -0.40945975    -0.30989879
H      1.37176030    -1.48096669    -0.89516498
H      3.41977520    -0.87460387     1.47493376
H      3.15059726     2.18972358     1.44411806
H      3.94289254     1.23094643     2.71748473
H      4.63393458     1.27517807     1.08103769
H      0.30514518    -1.54911772     1.63109541
      20
Molecule      14308 -1911.83058919   CC1CC2C(O)C2C1
C      0.03704571     1.56746319    -0.00029640
C      0.06457746     0.04055001     0.00049562
C      0.80896747    -0.58904631    -1.20499205
C      1.27035189    -1.96553562    -0.72561396
C      2.54281710    -2.02721905     0.06682129
O      3.39258309    -0.91745832     0.01983694
C      1.22184867    -1.96669130     0.80075806
C      0.73487705    -0.58953289     1.24857985
H      1.05501390     1.97340253     0.02679803
H     -0.45330517     1.95810820    -0.89857362
H     -0.50323033     1.95966716     0.86838477
H     -0.96961962    -0.32936551    -0.02835981
H      0.16117960    -0.67054641    -2.08250701
H      1.66730947     0.02969248    -1.48778845
H      0.99012578    -2.84247768    -1.29842557
H      3.06220064    -2.98593981     0.07783339
H      3.80378113    -0.81955065     0.88516895
H      0.90727704    -2.84412680     1.35551061
H      1.57288441     0.03738217     1.57925199
H      0.04001610    -0.66498836     2.08993044
      18
Molecule      14309 -1725.12581435   CC1CC2C(O)C2O1
C      0.27335146     1.52540358     0.06834979
C      0.13317137     0.01736452    -0.01892169
C      0.77127782    -0.65063294    -1.25764086
C      1.25349190    -1.99615377    -0.72569266
C      2.51616217    -1.97086548     0.12862827
O      3.32955153    -0.84327102     0.16134225
C      1.16277602    -1.89768010     0.78060361
O      0.80017332    -0.57949317     1.11891467
H      1.32549936     1.82081617     0.00175875
H     -0.26906989     2.00288964    -0.75359535
H     -0.13399889     1.89984812     1.01146331
H     -0.93074474    -0.26081855     0.03473427
H      0.04790312    -0.76933576    -2.06782296
H      1.60973724    -0.05176390    -1.62933739
H      0.99664161    -2.90965149    -1.24863440
H      3.07730189    -2.89833832     0.20435002
H      2.88416419    -0.21900656     0.75273676
H      0.76547533    -2.66766073     1.43438743
      16
Molecule      14310 -1535.45982232   CC1OC2C(O)C2O1
C      0.27195677     1.50858706     0.01242036
C      0.12558711     0.00767505     0.05710291
O      0.67095153    -0.58563099    -1.11129585
C      1.10382103    -1.87032278    -0.73523515
C      2.45797499    -1.94148697    -0.03616225
O      3.33378930    -0.87149456    -0.02681607
C      1.18006020    -1.86800344     0.77173871
O      0.86924687    -0.54135775     1.15078159
H      1.32153127     1.77663217    -0.13220516
H     -0.31130641     1.91114814    -0.81927458
H     -0.09206955     1.94809883     0.94418273
H     -0.92940514    -0.29795771     0.16604489
H      0.71514194    -2.69037699    -1.32986875
H      2.96637928    -2.90122867    -0.08026887
H      2.91299953    -0.18455485     0.50824750
H      0.81867749    -2.64414131     1.43788545
      19
Molecule      14311 -1782.80773976   CN1C2CC(O)CC12
C      0.06288208     1.68658187     0.05835714
N      0.12419329     0.23050712     0.05621966
C      1.32352084    -0.50865095    -0.31026567
C      2.68409875     0.17697029    -0.32597625
C      2.99135283     0.64089890     1.12085238
O      3.14404629     2.05929706     1.11441533
C      1.81570022     0.13834026     2.01257348
C      0.80010809    -0.53207555     1.09483371
H      0.96762202     2.20131404     0.40267803
H     -0.15743197     2.02245289    -0.96050497
H     -0.77531271     1.99388473     0.69311830
H      1.16267418    -1.32512454    -1.01095710
H      3.43966253    -0.53289078    -0.67654828
H      2.72284784     1.04082502    -0.99746027
H      3.93210622     0.19024754     1.46608135
H      3.31879817     2.34315063     2.01731473
H      2.16891259    -0.59260519     2.74797595
H      1.38471321     0.97417523     2.57705902
H      0.22958738    -1.36603199     1.49836141
      18
Molecule      14312 -1729.21529356   OC1C2CC(O)CC12
O     -0.35573729     1.66159371     0.21795819
C     -0.19007889     0.28703297     0.11753949
C     -0.40346592    -0.71913424     1.22305216
C     -1.27292505    -0.34869804     2.41914760
C     -2.60427609     0.19131244     1.85815894
O     -2.53513608     1.62925288     1.89079416
C     -2.70955461    -0.36656295     0.41769571
C     -1.29763585    -0.73251746    -0.02185645
H     -1.08149683     1.85626540     0.83501873
H      0.67632461     0.08198983    -0.50551466
H      0.35673843    -1.47747200     1.38187366
H     -1.46308833    -1.24562673     3.01789660
H     -0.82297947     0.39602879     3.08375348
H     -3.45757107    -0.11875309     2.47305431
H     -3.31600018     1.97616737     1.44580123
H     -3.33404821    -1.26732313     0.41812444
H     -3.20004723     0.35837348    -0.24475067
H     -1.19933644    -1.49972150    -0.78347812
      15
Molecule      14313 -1538.56724921   N=C1OC2CCC2=C1
N     -0.07050663     1.25608430     0.20538152
C     -0.03401893     0.01421069    -0.02862774
O      1.12459089    -0.68852890    -0.36419776
C      0.75919305    -2.03241187    -0.61725795
C      0.92918942    -3.23304013     0.38935255
C     -0.59128089    -3.58167981     0.13775381
C     -0.69208161    -2.14024488    -0.30355524
C     -1.14970663    -0.95109671     0.09098510
H      0.86035363     1.66616414     0.12136411
H      1.08228444    -2.31348372    -1.62511099
H      1.66825211    -3.99280150     0.12761249
H      1.08889130    -2.87394254     1.40691054
H     -0.70884594    -4.30641441    -0.67264098
H     -1.19727873    -3.88872955     0.99054916
H     -2.07931693    -0.68486417     0.57184313
      14
Molecule      14314 -1407.99194136   N=C1OC2CNC2=C1
N     -0.09614565     1.28773885     0.09902705
C     -0.04966489     0.03435532    -0.05191181
O      1.14395803    -0.67964560    -0.27041214
C      0.77966538    -2.01703885    -0.53579686
C      0.90995644    -3.29069753     0.39095056
N     -0.59192962    -3.46395233     0.31529053
C     -0.65277946    -2.12422429    -0.19794876
C     -1.17185173    -0.92370842     0.07292234
H      0.83959064     1.69227601     0.05212343
H      1.06011460    -2.27963370    -1.56271501
H      1.50417932    -4.11748472    -0.00510269
H      1.20203378    -3.05804096     1.41684548
H     -0.89736519    -4.20358539    -0.30880051
H     -2.12669431    -0.63573576     0.48347970
      16
Molecule      14315 -1664.70794766   O=C1CC2CCC2=C1
O      0.05915163    -0.00811366     0.13300599
C      0.00469293     1.19424407     0.03849791
C     -1.30852976     2.02744087    -0.08381406
C     -0.81287128     3.43873826    -0.40380811
C     -0.79089626     4.69999264     0.53422386
C      0.75609284     4.83493041     0.24422905
C      0.66745879     3.38319051    -0.14531363
C      1.13756977     2.16281417     0.12744175
H     -1.98100469     1.58792146    -0.82392973
H     -1.81591286     1.97904387     0.88670598
H     -1.05710443     3.75014401    -1.42498097
H     -1.42286329     5.54493098     0.25343430
H     -0.97215265     4.43286291     1.57787971
H      0.93664113     5.49994843    -0.60622758
H      1.42778488     5.10583588     1.06101847
H      2.12070120     1.87188375     0.47350686
      15
Molecule      14316 -1544.60263529   O=C1CC2CNC2=C1
O      0.09042628    -0.00602471     0.10378974
C      0.02973494     1.19648442    -0.00565307
C     -1.31399816     2.01316114     0.03007222
C     -0.88009804     3.39969973    -0.44380802
C     -0.78815659     4.77274859     0.31347004
N      0.68959020     4.73309694     0.02515691
C      0.60146889     3.37839386    -0.22273832
C      1.15227491     2.16350188    -0.04753286
H     -2.08470468     1.53482248    -0.57751317
H     -1.66001791     2.01227233     1.06958070
H     -1.14490186     3.57788422    -1.48912589
H     -1.30655971     5.62994736    -0.12154426
H     -1.00653671     4.69595691     1.38379915
H      1.38205718     5.11918034     0.65495881
H      2.16918489     1.89340129     0.19663951
      14
Molecule      14317 -1468.70222746   O=C1CC2OCC2=C1
O      0.03894869    -0.00650732     0.00223547
C      0.01120279     1.19697777    -0.01785304
C     -1.28162951     2.07547487    -0.00068749
C     -0.75397459     3.44789926    -0.40368680
O     -0.78928653     4.62349024     0.48070254
C      0.66118178     4.78515680     0.36029963
C      0.71428123     3.37000605    -0.14621060
C      1.17684845     2.14002213     0.07469719
H     -2.06785438     1.65802578    -0.63186175
H     -1.64069561     2.10036266     1.03412731
H     -1.06268521     3.74659838    -1.41285296
H      0.91710462     5.56844696    -0.36441723
H      1.14765964     4.98946284     1.31885230
H      2.15299361     1.82099127     0.41487068
      15
Molecule      14318 -1501.62011919   O=C1[CH-][NH+]2CCC2=C1
O      0.14908355     0.01767535    -0.04838398
C     -0.02792533     1.22931217     0.02090081
C     -1.21465261     2.00772651     0.05302148
H     -2.20956589     1.71385345    -0.23918886
N     -0.86392864     3.39749827    -0.00787433
H     -1.21044819     3.87068816    -0.84662907
C     -0.85118019     4.45760044     1.14720973
C      0.61585829     4.81388720     0.80659005
C      0.63759165     3.48267355     0.08548208
C      1.11456102     2.24749849     0.16791486
H     -1.62797756     5.21245427     1.02309039
H     -0.96356934     3.90591669     2.07845384
H      0.71453247     5.69395642     0.16387333
H      1.29543867     4.90800608     1.65307177
H      2.13012051     1.95602692     0.39727037
      15
Molecule      14319 -1555.76226368   O=C1NC2CCC2=C1
O      0.02783091    -0.04806059     0.01647829
C      0.00255383     1.16128021     0.02850778
N     -1.16191992     1.94803177    -0.03668707
C     -0.83052799     3.33162313    -0.20346558
C     -0.85057361     4.43980938     0.92836587
C      0.65855016     4.74755577     0.59812940
C      0.65454318     3.36158558    -0.00087512
C      1.13507841     2.13204017     0.19626685
H     -1.99870291     1.52941281    -0.41239751
H     -1.19221082     3.75146222    -1.14894297
H     -1.56581390     5.25446917     0.79956773
H     -0.95712573     3.98742307     1.91502254
H      0.75737699     5.54993016    -0.13867750
H      1.33960499     4.93310423     1.42945017
H      2.10535013     1.81839157     0.55407366
      14
Molecule      14320 -1431.98602092   O=C1NC2CNC2=C1
O      0.09361984    -0.04599919    -0.06056026
C      0.04233917     1.15866506     0.01662641
N     -1.16446776     1.88826676     0.23202641
C     -0.92037638     3.28097505    -0.00247164
C     -0.80432473     4.44849104     1.05958517
N      0.59935572     4.65625458     0.54572287
C      0.57092008     3.35699512     0.04483031
C      1.15768326     2.15276949     0.02062261
H     -2.01122398     1.44614787    -0.09474038
H     -1.37502343     3.66018930    -0.92325703
H     -1.45719178     5.31572743     0.93957607
H     -0.82840624     4.07062928     2.08536345
H      1.33952075     4.93242024     1.17952546
H      2.18458651     1.86689350     0.18551004
      14
Molecule      14321 -1488.57796238   O=C1OC2CCC2=C1
O     -0.01944009     0.02731805     0.19989811
C      0.01494495     1.20296628    -0.01246936
O     -1.14098601     1.92502662    -0.33069666
C     -0.77012712     3.26210415    -0.56902411
C     -0.90964312     4.44990624     0.45881345
C      0.60373861     4.80092025     0.17259554
C      0.68705934     3.36315107    -0.27947031
C      1.14920398     2.16840171     0.08946382
H     -1.10573470     3.56461603    -1.56548502
H     -1.65491827     5.21165901     0.22430540
H     -1.04373480     4.07708109     1.47490879
H      0.70281260     5.52873681    -0.63701653
H      1.23244465     5.09918556     1.01160813
H      2.08467630     1.88676328     0.54973489
      17
Molecule      14322 -1681.44174267   N=C1CC2CCC2O1
N     -0.01935071     1.29276019    -0.02900975
C     -0.02577988     0.03076630    -0.01387468
C     -1.26121492    -0.84786223    -0.09115725
C     -0.70243496    -2.22945624    -0.40796378
C     -0.27673165    -2.52144422    -1.88151515
C      1.19287858    -2.71750557    -1.40716643
C      0.80411129    -2.14428211    -0.02655728
O      1.09763542    -0.74664257     0.09071951
H      0.93593383     1.64606046     0.04943608
H     -1.77015124    -0.82761665     0.87895643
H     -1.96053855    -0.46154517    -0.83527160
H     -1.25243834    -3.04719519     0.05816332
H     -0.75038324    -3.38519641    -2.35162794
H     -0.41055052    -1.65766321    -2.53820099
H      1.48257662    -3.76971196    -1.34449159
H      1.97220861    -2.16577661    -1.93612661
H      1.17813439    -2.64851006     0.86778651
      15
Molecule      14323 -1492.53817464   N=C1CC2OCC2O1
N      0.00282167     1.28539701    -0.02389653
C     -0.00578216     0.02594887    -0.01755468
C     -1.23341014    -0.85472047    -0.15831867
C     -0.66824786    -2.24452412    -0.38880541
O     -0.34962794    -2.51947092    -1.77316988
C      1.06377795    -2.61659321    -1.48166228
C      0.83396973    -2.13626361    -0.04073634
O      1.11454829    -0.75515983     0.15655449
H      0.95160256     1.64180164     0.10195255
H     -1.82206611    -0.80737206     0.76391970
H     -1.86625116    -0.52157727    -0.98218851
H     -1.24587112    -3.05602741     0.06275672
H      1.42764651    -3.64834032    -1.56492235
H      1.67115303    -1.95403896    -2.10644866
H      1.26726488    -2.70948207     0.77909320
      15
Molecule      14324 -1499.83297222   N=C1OC2CCC2O1
N      0.00371600     1.32665352    -0.14505392
C      0.02888241     0.07709145    -0.01860518
O      1.12013739    -0.73756018    -0.15392456
C      0.75778241    -2.09781231     0.07690378
C      1.10252341    -2.61366518     1.49530917
C     -0.38577835    -2.40962055     1.92346702
C     -0.73791028    -2.00718415     0.46545724
O     -1.08287170    -0.64291975     0.27507099
H      0.93035673     1.67153565    -0.38306731
H      1.06976141    -2.69706603    -0.78036990
H      1.42730304    -3.65646818     1.50243167
H      1.84569730    -2.00901040     2.01754794
H     -0.89518439    -3.30351299     2.28798838
H     -0.55566607    -1.59511771     2.62980881
H     -1.46385914    -2.62858931    -0.05975150
      18
Molecule      14325 -1800.86934481   O=C1CC2CCC2C1
O     -0.34249394     0.01698002     0.28825329
C     -0.19697010     1.19681226     0.10238017
C     -1.28183660     2.17808989    -0.35968202
C     -0.81771404     3.54150593     0.14263761
C     -1.02437628     3.82939943     1.66005454
C      0.50964027     4.00178999     1.83654160
C      0.73963748     3.46125112     0.39707500
C      1.11467347     1.97632765     0.28464728
H     -1.30578577     2.14358062    -1.45796948
H     -2.26647613     1.86440031    -0.00343255
H     -1.13249689     4.36674288    -0.49777706
H     -1.64018890     4.69802049     1.90358377
H     -1.42980475     2.96869259     2.20119321
H      0.80948240     5.04751832     1.94135880
H      0.97643804     3.43207806     2.64514083
H      1.36957206     4.08931132    -0.23511938
H      1.67013045     1.58196266     1.14027788
H      1.72941295     1.78243951    -0.60352190
      17
Molecule      14326 -1697.86492049   O=C1CC2CCC2N1
O     -0.27130692    -0.01228590     0.27150732
C     -0.20681169     1.17920099     0.06684645
C     -1.30745422     2.08617908    -0.50552549
C     -0.77868071     3.50444101    -0.30966371
C     -0.96396533     4.15767015     1.09454633
C      0.57744251     4.31380234     1.22062979
C      0.75398303     3.37752230    -0.00678731
N      0.89005069     1.97234008     0.29693459
H     -1.45216591     1.82548674    -1.55964865
H     -2.25184250     1.89100103     0.00926166
H     -1.01468904     4.18262229    -1.13005074
H     -1.54945158     5.07872111     1.12467249
H     -1.38590237     3.46028422     1.82323995
H      0.91548778     5.33005445     1.00019880
H      1.04152101     3.98344819     2.15288607
H      1.47127629     3.70080643    -0.76852044
H      1.73587685     1.56012517     0.65898118
      16
Molecule      14327 -1631.38593983   O=C1CC2CCC2O1
O      0.04666092    -0.03206517    -0.01817606
C     -0.04060409     1.15900080     0.03113692
C     -1.30564163     2.00935486     0.17064597
C     -0.78767963     3.41181731     0.44507433
C     -0.36300588     3.75355192     1.90793645
C      1.10349271     3.95872899     1.42660631
C      0.72170330     3.35856944     0.05679580
O      1.05464765     1.97041970    -0.04875541
H     -1.86378433     1.93769026    -0.76924006
H     -1.93959664     1.59430839     0.95767094
H     -1.36081858     4.20097895    -0.04154903
H     -0.84895900     4.62463501     2.35092810
H     -0.48393316     2.90965643     2.59248878
H      1.38383332     5.01203860     1.34685459
H      1.88812486     3.42249948     1.96326507
H      1.07499627     3.86215996    -0.84568964
      17
Molecule      14328 -1673.15171507   O=C1CC2CCN2C1
O      0.03408330     0.01610906    -0.45709864
C     -0.00253805     1.18017244    -0.16189097
C     -1.26678414     2.04714304    -0.03071651
C     -0.75330258     3.48610563     0.11558635
C     -1.00755318     4.19885704     1.46561589
C      0.39284133     3.69487355     1.89129070
N      0.70656331     3.39352960     0.47086551
C      1.21620787     2.07408036     0.14469359
H     -1.92488281     1.88196510    -0.88687900
H     -1.80931217     1.70441064     0.85892715
H     -0.94458683     4.07400271    -0.78768926
H     -1.05911059     5.28429524     1.36674321
H     -1.86054193     3.85133339     2.05082203
H      1.07235593     4.41684880     2.35485482
H      0.34901990     2.80131841     2.53265609
H      1.80482201     1.64108205     0.96107398
H      1.86383229     2.08976331    -0.74291281
      16
Molecule      14329 -1613.91670372   O=C1CC2COC2C1
O     -0.10268670     0.02042405     0.39481400
C     -0.06749631     1.20039701     0.17117517
C     -1.28264488     2.08381587    -0.16266949
C     -0.85458630     3.52759059     0.11238242
C     -0.94315773     3.98537498     1.58149109
O      0.46718455     3.75868632     1.79082149
C      0.68529951     3.49221787     0.38625496
C      1.18976085     2.07999596     0.14605995
H     -1.51292369     1.93121546    -1.22477958
H     -2.15874257     1.75460077     0.40220451
H     -1.21686549     4.24025462    -0.62793733
H     -1.20938636     5.04158579     1.71625842
H     -1.56173554     3.37304705     2.24906406
H      1.29565217     4.27302958    -0.07948588
H      1.92079932     1.75344760     0.88858006
H      1.65093646     1.98708102    -0.84670422
      15
Molecule      14330 -1506.09928178   O=C1CC2NCC2O1
O      0.02942083    -0.02499000     0.01805822
C     -0.04743478     1.16585080     0.04968094
C     -1.30203473     2.03352810     0.16912368
C     -0.76085979     3.42908440     0.42467732
N     -0.36607187     3.67346446     1.83529042
C      1.03912291     3.95039028     1.44395192
C      0.74731250     3.34864016     0.05541480
O      1.06218181     1.96430247    -0.05043960
H     -1.86287885     1.95797883    -0.76880323
H     -1.93166738     1.65957800     0.97783546
H     -1.32700556     4.23264232    -0.05555196
H     -0.85038869     4.43239807     2.29901928
H      1.30133799     5.01455847     1.37719646
H      1.78984191     3.42990469     2.04622106
H      1.13279549     3.86628510    -0.82318628
      15
Molecule      14331 -1509.19792354   O=C1CC2OCC2N1
O     -0.07472837    -0.04892987     0.16165060
C     -0.09692820     1.15073370     0.01730830
C     -1.31297741     2.02769530    -0.31526054
C     -0.81453768     3.45768159    -0.18000089
O     -0.95166325     3.98934713     1.15797073
C      0.47528430     4.15664406     1.29826084
C      0.73140184     3.39537044    -0.02128452
N      0.99472996     1.98581335     0.09718622
H     -1.65683440     1.79161347    -1.32736172
H     -2.13127034     1.81864407     0.37719210
H     -1.20765788     4.15109577    -0.92953653
H      0.76649646     5.21492052     1.27002477
H      0.86263519     3.69052184     2.21072327
H      1.36751592     3.88561431    -0.76182801
H      1.89703780     1.60508738     0.33612140
      14
Molecule      14332 -1442.27278365   O=C1CC2OCC2O1
O      0.08780904     0.04610062     0.27491641
C     -0.01576765     1.21340822     0.05240277
C     -1.27179231     2.08441974     0.11101645
C     -0.76304164     3.49954384    -0.06881074
O     -0.37125077     4.13222486     1.17061051
C      1.01666440     4.19060786     0.76326658
C      0.72031630     3.34863503    -0.48531457
O      1.05647620     1.97430461    -0.33997636
H     -1.95017533     1.77178331    -0.68929118
H     -1.78351117     1.94251914     1.06479430
H     -1.40223520     4.14832196    -0.67405303
H      1.33703567     5.21823074     0.55247009
H      1.69070369     3.72970711     1.49190503
H      1.07149446     3.70142491    -1.45475414
      16
Molecule      14333 -1584.27064637   O=C1NC2CCC2N1
O     -0.23168146    -0.07134549    -0.12437926
C     -0.15294836     1.13498514    -0.07418620
N     -1.11336276     2.05084182    -0.49671383
C     -0.76360095     3.39701234    -0.11840645
C     -1.04306683     3.89828463     1.33699577
C      0.48752767     4.10991527     1.53608330
C      0.75600558     3.30570421     0.23439925
N      0.91472230     1.87708288     0.41264258
H     -2.06729292     1.73166059    -0.54656395
H     -1.02498556     4.12487591    -0.88983000
H     -1.67453391     4.78437755     1.43037936
H     -1.45285142     3.10564993     1.96693993
H      0.78536346     5.15717640     1.43496840
H      0.93032451     3.70055617     2.44593218
H      1.48234040     3.72550654    -0.46943392
H      1.81357924     1.42965440     0.47468354
      15
Molecule      14334 -1519.78526330   O=C1NC2CCC2O1
O      0.04540211    -0.02391461    -0.38569327
C     -0.00324056     1.13136462    -0.07151524
N     -1.12011646     1.92013496     0.09453848
C     -0.82523125     3.31307788     0.32121343
C     -1.02398325     3.81922212     1.77760427
C      0.44859485     3.42180318     2.10253912
C      0.70591706     3.20070760     0.58805051
O      1.10880579     1.89335488     0.19832945
H     -2.00705052     1.57221902    -0.22685783
H     -1.18457300     3.95925362    -0.48599462
H     -1.19118419     4.89883359     1.81257225
H     -1.80783062     3.32026652     2.35006898
H      1.06409549     4.18047553     2.58911343
H      0.53810293     2.48648492     2.65832845
H      1.35795180     3.92793640     0.10393494
      14
Molecule      14335 -1453.34769827   O=C1OC2CCC2O1
O     -0.13053926    -0.01630882    -0.06909338
C     -0.08079222     1.17014808    -0.04116496
O     -1.12960533     1.99495577    -0.31371262
C     -0.74610922     3.35839681    -0.16246646
C     -1.09126009     3.97719947     1.21511024
C      0.41723114     3.90461970     1.61840304
C      0.75001218     3.28626122     0.23759421
O      1.03357511     1.89063339     0.26491403
H     -1.04274077     3.90775620    -1.05661772
H     -1.49977013     4.98788781     1.15589813
H     -1.76945671     3.35773015     1.80432006
H      0.88966314     4.87295022     1.79453852
H      0.65332110     3.24129468     2.45214241
H      1.50053866     3.78500828    -0.37661819
      20
Molecule      14336 -1973.00460480   CC1=CC2CCC2C1
C      0.12259188     1.48056417     0.20245847
C     -0.02260970    -0.00440686     0.08533079
C      0.19158222    -0.75227392    -1.00221560
C     -0.05337448    -2.21858966    -0.78137292
C      1.21709675    -3.10845730    -0.62149095
C      1.13834813    -2.90275494     0.91717885
C     -0.28746608    -2.29058188     0.76686611
C     -0.47896678    -0.84765238     1.26366630
H      0.86011058     1.74780272     0.97035046
H      0.43602768     1.93413851    -0.74188341
H     -0.82269803     1.94813667     0.50780806
H      0.51127761    -0.35472523    -1.96143517
H     -0.82388281    -2.62047119    -1.44881035
H      1.03354692    -4.14573494    -0.91595317
H      2.12554005    -2.76264909    -1.12215322
H      1.21707325    -3.80385044     1.53032848
H      1.86395519    -2.17332264     1.28839947
H     -1.07800773    -2.97015017     1.09045579
H      0.10717320    -0.64206912     2.17050484
H     -1.52421162    -0.62229817     1.52143292
      18
Molecule      14337 -1785.74824913   CC1=CC2COC2C1
C     -0.09790287     1.51869770     0.01835874
C     -0.00708779     0.02638622    -0.02982336
C     -0.13103480    -0.75446771    -1.10851391
C      0.04233221    -2.21458068    -0.80488012
C      1.47419352    -2.77487471    -0.99012546
O      1.77805347    -2.55759105     0.40329963
C      0.40338462    -2.22040538     0.70621534
C      0.23895416    -0.78813537     1.22733620
H      0.83600938     1.95839370     0.39100584
H     -0.30540326     1.94538462    -0.96671701
H     -0.88891939     1.84491837     0.70602056
H     -0.31520794    -0.38575429    -2.11273880
H     -0.76938284    -2.85277188    -1.16297703
H      1.51489954    -3.84090527    -1.25295850
H      2.14267379    -2.21230491    -1.65214167
H     -0.05821539    -2.98270844     1.34351116
H      1.14590766    -0.47702676     1.76090778
H     -0.59520483    -0.69284905     1.93670977
      18
Molecule      14338 -1784.75992172   CC1=CC2OCC2C1
C     -0.16947363     1.52255151     0.00673245
C     -0.02869727     0.03340554    -0.02523221
C     -0.10449321    -0.76139327    -1.09802917
C      0.10478831    -2.20744245    -0.75805619
O      1.43461038    -2.71092638    -1.07655428
C      1.83649296    -2.61348844     0.30558546
C      0.41970957    -2.19789224     0.76100278
C      0.21827857    -0.75440541     1.25043503
H      0.73905431     1.99392256     0.40269300
H     -0.36167179     1.93424738    -0.98737533
H     -0.98967824     1.82764287     0.66916457
H     -0.27789109    -0.41773685    -2.11221714
H     -0.66181739    -2.88299815    -1.15437899
H      2.20327524    -3.57391879     0.68704590
H      2.61216933    -1.85058964     0.46074380
H     -0.08869264    -2.94425012     1.37130907
H      1.08955823    -0.37307649     1.80092472
H     -0.63427016    -0.66452209     1.93740495
      17
Molecule      14339 -1682.82791108   CC1=NC2CCC2O1
C     -0.14166656     1.49259895    -0.01800484
C     -0.00976599     0.00956166    -0.07845580
N     -0.20454969    -0.72661996    -1.09832477
C      0.03803377    -2.10874728    -0.67695839
C      1.44112856    -2.66297193    -1.05316784
C      1.92382790    -2.41694453     0.41274317
C      0.49202584    -1.98122272     0.80930400
O      0.34975533    -0.58022746     1.10441912
H      0.81497615     1.94774905     0.25760420
H     -0.46291563     1.87294649    -0.98688606
H     -0.86815806     1.77539494     0.75020372
H     -0.81634746    -2.74216468    -0.92902403
H      1.43201510    -3.71710023    -1.34102541
H      1.95157733    -2.09022863    -1.82966416
H      2.29455774    -3.30081485     0.93690681
H      2.65377075    -1.61295304     0.53030575
H     -0.00436922    -2.55032985     1.59641315
      16
Molecule      14340 -1568.30429544   NC1=NC2CCC2O1
N     -0.05445719     1.37789952     0.00970146
C     -0.09308240     0.01070038    -0.01693702
N     -1.11810897    -0.72800890     0.16821708
C     -0.67290694    -2.10295276    -0.03844926
C     -0.99022985    -2.70063573    -1.44044677
C      0.48178069    -2.42699386    -1.88508876
C      0.82907467    -1.96711670    -0.44838804
O      1.11171279    -0.56234360    -0.31618402
H      0.84553135     1.77734288     0.22665591
H     -0.83417266     1.80018259     0.48911357
H     -0.93443448    -2.73209992     0.81741394
H     -1.24794353    -3.76271299    -1.41502144
H     -1.76559604    -2.16156401    -1.98757983
H      1.03827367    -3.29973328    -2.23475304
H      0.59967541    -1.62506472    -2.61730031
H      1.60427716    -2.52224407     0.08148379
      20
Molecule      14341 -1958.79151533   CC1CC2CCC2=C1
C     -0.14861597     1.57184915     0.04099279
C      0.02361577     0.05003312     0.03350976
C      0.76844508    -0.48761122    -1.23792176
C      1.49530008    -1.74677907    -0.73117535
C      3.04795312    -1.99318278    -0.71153762
C      2.95730980    -2.20471762     0.84810396
C      1.62539087    -1.49768946     0.74705431
C      0.89659141    -0.47523027     1.17880152
H      0.82451135     2.07576641     0.02051533
H     -0.71902755     1.90716869    -0.83207778
H     -0.68237464     1.90988673     0.93582479
H     -0.98000636    -0.40072340     0.08279575
H      0.09054214    -0.66537522    -2.07867622
H      1.50015886     0.26554943    -1.55733752
H      0.96518013    -2.67360120    -0.98418196
H      3.43394114    -2.82847915    -1.30102142
H      3.60423462    -1.08497894    -0.95790867
H      2.86757622    -3.26793880     1.09638205
H      3.72886830    -1.76003008     1.48126723
H      0.93626969     0.00491790     2.15071370
      17
Molecule      14342 -1660.37624979   CC1CC2COC2=N1
C     -0.18692344     1.53657784     0.07583750
C      0.08630346     0.03972996     0.03013157
C      0.79970857    -0.43446981    -1.29936492
C      1.51432463    -1.69588269    -0.79336406
C      3.03041092    -2.02105006    -0.63562840
O      2.92219217    -1.84109755     0.83657711
C      1.69113531    -1.28177844     0.62577238
N      1.01934270    -0.35092173     1.14437222
H      0.75040929     2.09886776     0.01454954
H     -0.82809890     1.83780056    -0.75976003
H     -0.68395901     1.81049836     1.01006221
H     -0.86418989    -0.50089513     0.14712249
H      0.10289139    -0.60396413    -2.12388953
H      1.51811339     0.33432027    -1.60672854
H      0.92837143    -2.60783511    -0.93288236
H      3.34783293    -3.03613466    -0.87780496
H      3.72108430    -1.27857633    -1.04357474
      18
Molecule      14343 -1765.00278609   CC1CC2OCC2=C1
C     -0.14291390     1.56245252     0.02761470
C      0.03609716     0.04193155     0.02458784
C      0.83979494    -0.49199413    -1.21609702
C      1.48749566    -1.77176301    -0.67183762
O      2.94282901    -1.99903598    -0.70499205
C      2.97941972    -2.12085361     0.75125623
C      1.60433249    -1.50480649     0.79223867
C      0.88074396    -0.47047167     1.19981866
H      0.82740929     2.07079746     0.05329352
H     -0.67272823     1.89520420    -0.87107273
H     -0.72083941     1.89424046     0.89675622
H     -0.96389263    -0.41654736     0.03297591
H      0.21513080    -0.63877140    -2.10217008
H      1.62981463     0.22606505    -1.46298677
H      0.97438712    -2.68966089    -0.98929336
H      3.04895712    -3.17389367     1.05533226
H      3.79840679    -1.55310986     1.20536279
H      0.93155593     0.04507652     2.15227028
      18
Molecule      14344 -1770.33975412   CC1OC2CCC2=C1
C      0.07361803     1.52822951    -0.04005585
C     -0.03153299     0.01146015     0.07362923
O      0.53441151    -0.59174895    -1.11823066
C      1.28957482    -1.71385104    -0.71829004
C      2.86229984    -1.78872243    -0.78448592
C      2.84925476    -2.22453120     0.73229481
C      1.46871548    -1.60522373     0.75981168
C      0.77970917    -0.57312178     1.22848348
H      1.12206088     1.84010432    -0.06146516
H     -0.40803934     1.86738634    -0.96149637
H     -0.42203097     2.01421479     0.80684757
H     -1.09711868    -0.26819260     0.12931791
H      0.84008839    -2.64336344    -1.09684018
H      3.30305294    -2.48645352    -1.50034262
H      3.28993046    -0.79230437    -0.90821988
H      2.84712169    -3.31407338     0.83341396
H      3.60476739    -1.80559980     1.39891739
H      0.85367996    -0.08563896     2.19274442
      18
Molecule      14345 -1772.76758826   OC1CC2CCC2=C1
O      0.18069998     1.41151433     0.17297770
C      0.07801020     0.00306705     0.03058274
C     -1.40036875    -0.52023523     0.00736781
C     -1.34093422    -1.74958076    -0.91738104
C     -2.07951354    -1.94759758    -2.29014207
C     -0.67315157    -2.18566713    -2.96506025
C     -0.10470089    -1.51056866    -1.73923350
C      0.65626184    -0.52092195    -1.28668038
H     -0.22290690     1.80690729    -0.60833394
H      0.61728648    -0.38836691     0.90291112
H     -1.79308418    -0.71848873     1.00825444
H     -2.02097098     0.26648779    -0.44044433
H     -1.32547558    -2.69218667    -0.35746883
H     -2.80619659    -2.76036878    -2.36156531
H     -2.53593332    -1.01882158    -2.64233613
H     -0.43994447    -3.25441239    -3.01866523
H     -0.47552764    -1.73303780    -3.93960966
H      1.51430695    -0.05384913    -1.75635830
      16
Molecule      14346 -1577.39690765   OC1CC2OCC2=C1
O     -0.00189984     1.45167624     0.02737705
C      0.04814799     0.03386243    -0.03776118
C     -1.41295023    -0.51241088    -0.08834453
C     -1.27119941    -1.78422177    -0.93518126
O     -2.03762122    -2.00584870    -2.17200600
C     -0.80052276    -2.12343124    -2.94393109
C     -0.06997959    -1.51121976    -1.77662707
C      0.64728026    -0.47800480    -1.35784047
H      0.86402792     1.77397531     0.29530980
H      0.58156754    -0.35881217     0.84255506
H     -1.85146211    -0.66213236     0.90129096
H     -2.00951766     0.22500622    -0.63376334
H     -1.28462991    -2.70509553    -0.33755617
H     -0.57375018    -3.17501665    -3.16350333
H     -0.82351972    -1.54884522    -3.87566218
H      1.43904310     0.05199775    -1.87432514
      22
Molecule      14347 -2099.95479045   CC1CC2CCC2C1
C     -0.64635128     1.41552546    -0.13302202
C      0.02062570     0.04886763     0.00806556
C      0.71402048    -0.46502445    -1.27752228
C      1.74463444    -1.50366746    -0.78697611
C      3.26700065    -1.18262475    -0.91105321
C      3.41469188    -1.30405319     0.63309111
C      1.86722536    -1.34234124     0.76600960
C      1.14204096    -0.01877209     1.06503897
H      0.08874549     2.18156180    -0.40783711
H     -1.42020454     1.40533576    -0.90826754
H     -1.11984458     1.72958217     0.80350186
H     -0.74726966    -0.68582863     0.29138825
H     -0.00460391    -0.87546738    -1.99383498
H      1.21868368     0.37023936    -1.78073950
H      1.50505753    -2.51749206    -1.11607840
H      3.86268468    -1.87880468    -1.50671493
H      3.45410599    -0.17232537    -1.28735024
H      3.88611134    -2.24301388     0.93556617
H      3.92723664    -0.48615556     1.14794839
H      1.46545706    -2.15715228     1.37472639
H      1.82341139     0.83168511     0.92120249
H      0.76461858     0.04579833     2.09055393
      20
Molecule      14348 -1914.45295126   CC1CC2CCC2O1
C      0.59448041     1.30636509     0.31689524
C     -0.04211547    -0.02199542    -0.09989398
C      0.61042740    -0.68898523    -1.33513978
C      1.54260796    -1.75865234    -0.75331998
C      2.94526369    -1.31544719    -0.23495030
C      2.47797537    -1.53958615     1.23298416
C      1.05956571    -1.92843649     0.71866947
O      0.02480314    -0.99306965     0.95199998
H      1.67607517     1.21788595     0.45349021
H      0.41098486     2.07041291    -0.44657988
H      0.15848319     1.65092646     1.25888479
H     -1.10982791     0.15485832    -0.27673742
H     -0.15965575    -1.16128185    -1.95245771
H      1.13715330     0.03596707    -1.96310130
H      1.55980935    -2.66444616    -1.36158675
H      3.76461938    -1.96424828    -0.55290118
H      3.21766108    -0.28692009    -0.48675562
H      2.99696565    -2.35330604     1.74626411
H      2.48284939    -0.66213093     1.88280437
H      0.69785001    -2.90937461     1.03989577
      20
Molecule      14349 -1912.93500586   CC1CC2COC2C1
C     -0.51450600     1.47211180    -0.01017169
C      0.06732030     0.06042159     0.00733509
C      0.83973703    -0.33387465    -1.27183485
C      1.65889058    -1.57218162    -0.86513435
C      3.19433487    -1.47978000    -0.95912381
O      3.30840393    -1.15789067     0.44312422
C      1.89722941    -1.41722308     0.66062986
C      1.08794971    -0.20219194     1.13934188
H      0.27822198     2.21890811    -0.13638311
H     -1.22796492     1.60045892    -0.83133384
H     -1.03941601     1.69914178     0.92375011
H     -0.75975281    -0.65406829     0.13005815
H      0.17644283    -0.51695235    -2.12229346
H      1.50914160     0.48828630    -1.55736617
H      1.21454686    -2.50760895    -1.20899162
H      3.69727106    -2.42641830    -1.19755332
H      3.60199060    -0.68877498    -1.60144104
H      1.75851368    -2.30922237     1.28271634
H      1.77408435     0.64678831     1.23897298
H      0.60646009    -0.35689061     2.10925621
      18
Molecule      14350 -1728.25269403   CC1CC2OCC2O1
C      0.63652848     1.30033417     0.26238067
C     -0.04603314    -0.01738880    -0.10682718
C      0.58585366    -0.72761457    -1.32437205
C      1.55059736    -1.72359628    -0.69815539
O      2.79006675    -1.13647516    -0.22717448
C      2.47424608    -1.46260545     1.14785040
C      1.05106643    -1.90859321     0.75258419
O      0.01831712    -0.97473342     0.96920834
H      1.72157970     1.18263798     0.31843644
H      0.41796607     2.05938654    -0.49694777
H      0.26369150     1.66279317     1.22447195
H     -1.11333864     0.16937669    -0.26799544
H     -0.17388436    -1.27254580    -1.89438452
H      1.09557418    -0.03771847    -2.00121779
H      1.73582008    -2.61397201    -1.30729957
H      3.11555288    -2.26913235     1.52622525
H      2.53309516    -0.59608605     1.81391246
H      0.71983868    -2.88737381     1.10539369
      18
Molecule      14351 -1730.96981004   CC1OC2CCC2O1
C      0.49802518     1.34038896    -0.22427764
C     -0.07061313    -0.04499967     0.05902963
O      0.11443011    -0.92992688    -1.03657323
C      1.09868173    -1.88865773    -0.71040261
C      2.57669538    -1.51603006    -1.03294017
C      2.85461938    -1.31881143     0.48878267
C      1.37512332    -1.69256586     0.80312622
O      0.52361025    -0.63969447     1.20398375
H      1.57337596     1.29373333    -0.41467681
H      0.00460381     1.77024188    -1.10076946
H      0.32152568     1.99493814     0.63414475
H     -1.15103993     0.02660994     0.24706860
H      0.76125463    -2.86606073    -1.06380433
H      3.14606745    -2.32569648    -1.49552928
H      2.67060998    -0.62515378    -1.65675279
H      3.58528068    -2.01400111     0.90899314
H      3.11930886    -0.30667002     0.80044363
H      1.22615852    -2.53633553     1.48130544
      20
Molecule      14352 -1915.48206679   OC1CC2CCC2C1
O     -0.05012038     1.39771866     0.54963792
C      0.03039203     0.05427512     0.06866738
C      0.74340754    -0.88477449     1.06338407
C     -0.31942961    -1.27333386     2.10487648
C     -0.67323282    -0.21736799     3.19392977
C     -2.04722181     0.03916149     2.51139911
C     -1.71061727    -1.01998685     1.41927226
C     -1.40241005    -0.49697082     0.00597557
H      0.84703642     1.70969059     0.70415493
H      0.51482062     0.04351019    -0.91869130
H      1.08580368    -1.77677609     0.52397819
H      1.63258906    -0.41775891     1.50461752
H     -0.14885041    -2.27706355     2.50034249
H     -0.74017117    -0.62865861     4.20457358
H     -0.00886205     0.64898160     3.21817165
H     -2.91245507    -0.21623494     3.12860783
H     -2.17814048     1.05189180     2.12688949
H     -2.39895278    -1.86767424     1.39656774
H     -2.10250505     0.27003307    -0.33811419
H     -1.43172646    -1.32205605    -0.71498042
      18
Molecule      14353 -1731.24089413   OC1CC2COC2C1
O     -0.51078608     1.33541173    -0.58843572
C     -0.03684035     0.10073416    -0.06928737
C     -1.18442186    -0.87755602     0.29286784
C     -1.52049287    -1.63401438    -1.00736122
C     -2.30818021    -0.83703987    -2.06187661
O     -1.08629250    -0.44450206    -2.74156894
C     -0.30137554    -1.38475766    -1.94295277
C      0.77240576    -0.68438445    -1.12244474
H     -0.73546106     1.17426939    -1.51536813
H      0.55887492     0.35325458     0.81286045
H     -0.83268682    -1.58783367     1.05025158
H     -2.03860683    -0.33941307     0.71278590
H     -1.84681459    -2.66128102    -0.84371992
H     -2.94270654    -1.44740873    -2.71624089
H     -2.87609699     0.03025684    -1.70864404
H      0.05559601    -2.21522691    -2.56046597
H      1.41117575    -0.03147215    -1.72397544
H      1.40787776    -1.43938637    -0.64338713
      18
Molecule      14354 -1793.94979789   C1C2CC11C=CCC21
C     -0.06876587     1.55004019     0.10624490
C      1.45168250     1.28426560     0.05361114
C      1.19206751     0.09114407     1.05604520
C      0.08908454    -0.01064202    -0.04051218
C     -0.91782783    -0.87135429    -0.73483571
C     -0.75113946    -0.69554141    -2.05558125
C      0.41172045     0.24846496    -2.41205595
C      1.19483522     0.23577773    -1.08541762
H     -0.47337471     1.90747686     1.05689424
H     -0.51631994     2.08385692    -0.73402915
H      2.25432385     2.01999682     0.12838283
H      1.94016224    -0.70621546     1.07399975
H      0.87875223     0.37465969     2.06459713
H     -1.70900700    -1.45010668    -0.27321727
H     -1.39495659    -1.12119842    -2.81899990
H      1.00202480    -0.11409085    -3.25957436
H      0.02034437     1.23100602    -2.70414464
H      1.94714231    -0.56053585    -1.11248733
      17
Molecule      14355 -1664.47388662   C1C2CC11C=CCN21
C     -0.09981262     1.55854619     0.13607036
C      1.40966639     1.26441487     0.05920849
C      1.18583324     0.08182830     1.07083333
C      0.09155814    -0.00213392    -0.02945287
C     -0.88845871    -0.86174818    -0.75952879
C     -0.67326279    -0.65397583    -2.06503200
C      0.49462172     0.30687143    -2.31243018
N      1.20286172     0.20380600    -1.02359193
H     -0.49727950     1.92296056     1.08708711
H     -0.55043819     2.08662564    -0.70533347
H      2.24649108     1.96331667     0.03754669
H      1.93778728    -0.70646434     1.04207555
H      0.87476405     0.35712491     2.08006062
H     -1.68096028    -1.45318272    -0.32105539
H     -1.26235601    -1.06929074    -2.87496249
H      1.14874593    -0.01460768    -3.13010725
H      0.10724076     1.30360384    -2.58405424
      15
Molecule      14356 -1494.73508529   C1C2CC11N=COC21
C     -0.07002915     1.52246890     0.00300316
C      1.45240386     1.27835518     0.01862187
C      1.17486159     0.09738327     1.04996497
C      0.11813749    -0.03338789    -0.08578146
N     -0.88141289    -0.84819336    -0.75973542
C     -0.60894473    -0.57948246    -1.98150303
O      0.49196430     0.19443523    -2.30919718
C      1.24432576     0.18021791    -1.07079645
H     -0.51606471     1.90330666     0.92344699
H     -0.48090553     2.00754710    -0.88261076
H      2.25198056     2.01392715     0.09332776
H      1.92999703    -0.68983780     1.11591371
H      0.82600003     0.41483237     2.03402416
H     -1.18848448    -0.89821937    -2.84050901
H      2.03468572    -0.57052951    -1.16227337
      16
Molecule      14357 -1595.09832226   C1C2OC11C=CCC21
C     -0.06202166     1.59630599     0.11545662
C      1.42577399     1.24577921     0.05553036
O      1.14926901     0.07652583     0.96585298
C      0.10281164     0.05549666    -0.09704471
C     -0.88800400    -0.87197689    -0.70958650
C     -0.76294188    -0.70719490    -2.03854843
C      0.36422595     0.26479623    -2.45003153
C      1.18252694     0.26933227    -1.14664106
H     -0.43071441     1.89102672     1.09777904
H     -0.49742535     2.18320919    -0.69646403
H      2.30152366     1.84231907     0.31299616
H     -1.64935658    -1.45249479    -0.20503335
H     -1.42476683    -1.15301865    -2.77403378
H      0.92372508    -0.08363693    -3.32333221
H     -0.06493243     1.23870656    -2.71545740
H      1.91060028    -0.54467384    -1.13443476
      18
Molecule      14358 -1795.98794865   C1C2CC11CC=CC21
C     -0.05085336     1.52970829     0.05614311
C      1.47011707     1.28291885     0.07400602
C      1.17940420     0.06797843     1.03991919
C      0.12290336    -0.01958035    -0.10319197
C     -0.91604532    -0.86405465    -0.82072254
C     -0.64643307    -0.38275658    -2.25561765
C      0.50387481     0.29537912    -2.40006136
C      1.27199219     0.25780177    -1.10165071
H     -0.50120392     1.86529331     0.99472652
H     -0.45774905     2.06981842    -0.79971371
H      2.26321389     2.02270197     0.19782989
H      1.93263556    -0.72412929     1.07584016
H      0.82262977     0.32903607     2.04005832
H     -0.74544150    -1.94609131    -0.73222402
H     -1.94525325    -0.67010700    -0.49860280
H     -1.33942647    -0.59638798    -3.06370885
H      0.87194696     0.68071866    -3.34483815
H      2.06882258    -0.49783239    -1.14117527
      15
Molecule      14359 -1493.68275191   C1C2CC11OC=NC21
C     -0.04109735     1.57712466     0.05502297
C      1.47255210     1.27083533     0.04443035
C      1.16525293     0.05684422     1.03364663
C      0.10718798     0.03537747    -0.09433933
O     -0.89875607    -0.73398399    -0.74297926
C     -0.63459303    -0.37061186    -2.05716373
N      0.43642140     0.25558789    -2.36911409
C      1.20882446     0.22678913    -1.10682610
H     -0.46303782     1.93691458     0.99560168
H     -0.43437922     2.11582869    -0.80651221
H      2.29471236     1.97477209     0.15583097
H      1.89146963    -0.75839080     1.04882057
H      0.83444779     0.33937988     2.03486725
H     -1.41195864    -0.66817909    -2.75214514
H      1.98798831    -0.53902780    -1.18676149
      16
Molecule      14360 -1596.68592121   C1C2OC11CC=CC21
C     -0.04732069     1.58274861     0.05551622
C      1.43887287     1.23481282     0.07997837
O      1.11154355     0.05037579     0.95687646
C      0.12750121     0.04973938    -0.15724345
C     -0.89591180    -0.86021211    -0.79583426
C     -0.67665677    -0.37857220    -2.24542036
C      0.45927837     0.31754937    -2.43605066
C      1.25928492     0.28335573    -1.15724108
H     -0.46956602     1.86178175     1.02116443
H     -0.42978643     2.17712664    -0.77548356
H      2.30155155     1.82280339     0.39510643
H     -0.65253006    -1.92563526    -0.69151115
H     -1.92236199    -0.71071153    -0.44681589
H     -1.39590249    -0.60819217    -3.02485885
H      0.78512994     0.70820855    -3.39351725
H      2.02561279    -0.49878119    -1.15687848
      17
Molecule      14361 -1658.86395197   C1N2CC11CC=CC21
C     -0.03234901     1.47498385     0.04626409
N      1.48854672     1.31598264     0.10813389
C      1.17285581     0.10600890     1.02916536
C      0.12063835    -0.06035666    -0.10528747
C     -0.88298353    -0.91571430    -0.86734179
C     -0.55901950    -0.40369843    -2.28314938
C      0.57322522     0.31596738    -2.37368259
C      1.27825036     0.25647588    -1.04341114
H     -0.46349676     1.85108875     0.97858345
H     -0.38228101     2.05071115    -0.81180418
H      1.98274207    -0.62568689     1.09019075
H      0.83293725     0.41492872     2.02092247
H     -0.70007928    -1.99598031    -0.79119549
H     -1.92776881    -0.74093486    -0.58817247
H     -1.20464435    -0.63425764    -3.12494761
H      0.97281661     0.72499764    -3.29444473
H      2.14217188    -0.41871658    -1.07088583
      20
Molecule      14362 -1930.89683690   C1C2CC11CCCC21
C     -0.05915755     1.53853037     0.08690036
C      1.46363602     1.26780763     0.06069152
C      1.18221698     0.06427482     1.03470522
C      0.09583709    -0.01273549    -0.07911729
C     -0.92680195    -0.91318214    -0.72817929
C     -0.89187705    -0.39041472    -2.21153456
C      0.45340700     0.41317411    -2.43327809
C      1.21208649     0.25121710    -1.10755148
H     -0.47965713     1.87943555     1.03740067
H     -0.48380886     2.10076428    -0.74630544
H      2.26747976     1.99984400     0.15922659
H      1.92558130    -0.73826722     1.04929377
H      0.85400485     0.32747038     2.04417389
H     -0.60302708    -1.95919324    -0.67932763
H     -1.93132196    -0.85650228    -0.29850171
H     -0.98093637    -1.22102752    -2.91709615
H     -1.74946286     0.26332307    -2.39518868
H      1.02611379     0.00350970    -3.26921622
H      0.23644403     1.45354180    -2.68820651
H      1.96704838    -0.54102424    -1.16683058
      18
Molecule      14363 -1741.48373119   C1C2CC11CCOC21
C     -0.05990864     1.51798195     0.02512143
C      1.46275225     1.26239614     0.01487023
C      1.19661012     0.08479720     1.03257247
C      0.10026731    -0.04007788    -0.06777818
C     -0.89733285    -0.92969370    -0.76705980
C     -0.70076123    -0.39657046    -2.23778418
O      0.52853238     0.37481677    -2.31171978
C      1.20610270     0.18353172    -1.09117276
H     -0.48615100     1.90003704     0.95647014
H     -0.47314831     2.02238304    -0.84809024
H      2.26625927     1.99744179     0.07611606
H      1.94499474    -0.71163302     1.07776750
H      0.87154167     0.38809220     2.03000084
H     -0.61933937    -1.98597264    -0.69542349
H     -1.93409941    -0.82257601    -0.43819846
H     -0.64909369    -1.22228907    -2.95679923
H     -1.52188095     0.26396907    -2.53541270
H      1.98586908    -0.58439370    -1.18388464
      18
Molecule      14364 -1738.43780023   C1C2CC11COCC21
C     -0.05727038     1.54560705     0.08160257
C      1.46384918     1.26779606     0.05287715
C      1.18353315     0.06424133     1.02898350
C      0.09329885    -0.00252016    -0.07966730
C     -0.90116496    -0.87562183    -0.79262668
O     -0.79439293    -0.42588573    -2.16008069
C      0.40562804     0.36117010    -2.39615626
C      1.21673887     0.24599675    -1.11249075
H     -0.47109565     1.88822151     1.03359050
H     -0.48583311     2.10223633    -0.75192450
H      2.27342572     1.99379763     0.14196485
H      1.92313720    -0.74073326     1.04053477
H      0.85362422     0.32651754     2.03751926
H     -0.64295123    -1.94227969    -0.71824660
H     -1.94179676    -0.74229224    -0.47905510
H      0.92904302    -0.07124671    -3.25527455
H      0.10927766     1.38248811    -2.66116745
H      1.96449446    -0.55105274    -1.17146852
      18
Molecule      14365 -1740.52866178   C1C2CC11OCCC21
C      0.03222854     1.66398387     0.14274270
C      1.51613349     1.23643674     0.07581788
C      1.12970144     0.01352301     1.00459824
C      0.05266156     0.11637305    -0.10848118
O     -0.98771881    -0.63818917    -0.62614777
C     -0.88865662    -0.47749707    -2.06970912
C      0.32774461     0.46910340    -2.40219169
C      1.16465489     0.29011889    -1.13349518
H     -0.33497945     1.99479606     1.11695409
H     -0.34244715     2.30394268    -0.65680371
H      2.39044474     1.87217511     0.19930816
H      1.79228883    -0.85464096     0.96933627
H      0.83281241     0.26480599     2.02564961
H     -0.74683768    -1.47316043    -2.50537395
H     -1.83475191    -0.07158705    -2.44160400
H      0.83750096     0.14277162    -3.31159007
H     -0.01737717     1.49148316    -2.56649403
H      1.83371427    -0.57233790    -1.21793086
      16
Molecule      14366 -1550.43219825   C1C2CC11OCOC21
C     -0.02714154     1.59734917     0.07522518
C      1.47798411     1.26267485     0.03240005
C      1.16950675     0.04334467     1.00907865
C      0.08222280     0.04502975    -0.09842453
O     -0.89876530    -0.74829476    -0.68619045
C     -0.75250497    -0.41656939    -2.09099285
O      0.40602679     0.42023410    -2.29209729
C      1.17216641     0.23211455    -1.11405149
H     -0.42057436     1.95528601     1.02849958
H     -0.42535318     2.15220268    -0.77332520
H      2.31836585     1.94710247     0.12248642
H      1.88222456    -0.78443905     1.00759008
H      0.86248710     0.32171846     2.01846747
H     -0.65094733    -1.35997257    -2.64236209
H     -1.62764022     0.14263728    -2.43930025
H      1.91174874    -0.56649555    -1.24031755
      18
Molecule      14367 -1733.16295563   C1C2OC11CCCC21
C     -0.03831232     1.60166194     0.10849446
C      1.44421785     1.20926084     0.06868153
O      1.11594037     0.03264748     0.94499599
C      0.09072597     0.06780249    -0.13329371
C     -0.93142997    -0.87870877    -0.69628761
C     -0.89808217    -0.43301268    -2.21279229
C      0.38915057     0.46607712    -2.46264590
C      1.18534371     0.28538022    -1.16748492
H     -0.41463472     1.87661972     1.09414712
H     -0.44010886     2.23168980    -0.68751173
H      2.33053463     1.77650080     0.35530987
H     -0.59114269    -1.91297802    -0.58551089
H     -1.93032106    -0.79703005    -0.26077457
H     -0.88908031    -1.31336401    -2.86002388
H     -1.80228993     0.12801825    -2.46287563
H      0.94350194     0.12978825    -3.34177829
H      0.09517766     1.50107084    -2.65151161
H      1.89504011    -0.54480675    -1.20376612
      16
Molecule      14368 -1540.99320082   C1C2OC11CCOC21
C     -0.06057391     1.57243183     0.02245150
C      1.42840586     1.22916865     0.02032928
O      1.14276032     0.07399960     0.94546633
C      0.10497988     0.03053661    -0.12150601
C     -0.88296683    -0.91865796    -0.73484740
C     -0.73490944    -0.40280113    -2.22548940
O      0.48363100     0.39468543    -2.35394659
C      1.18908436     0.20886594    -1.15078830
H     -0.45967951     1.90386620     0.98121395
H     -0.45735511     2.12032029    -0.83311233
H      2.30184270     1.82958439     0.27435830
H     -0.55103327    -1.95650444    -0.64389740
H     -1.91253724    -0.83769810    -0.38002165
H     -0.68597789    -1.24175955    -2.92719672
H     -1.57564092     0.23770254    -2.50803466
H      1.95034810    -0.57593161    -1.20465965
      16
Molecule      14369 -1538.49822317   C1C2OC11COCC21
C     -0.05254505     1.59749612     0.08767164
C      1.43271045     1.21899695     0.05527569
O      1.11429400     0.04258376     0.94386688
C      0.09665954     0.06734546    -0.13169206
C     -0.88469472    -0.87461148    -0.76998244
O     -0.80158194    -0.46457881    -2.15212294
C      0.35815546     0.38407459    -2.42952326
C      1.19966635     0.27703188    -1.17035988
H     -0.43274552     1.88152758     1.06858369
H     -0.45882123     2.20817931    -0.71981911
H      2.31682771     1.79251612     0.33360228
H     -0.58027041    -1.92297951    -0.64944229
H     -1.92265578    -0.75678721    -0.44510195
H      0.85779884    -0.02143841    -3.31372355
H      0.00769593     1.39484258    -2.66466409
H      1.91403377    -0.54777915    -1.19201374
      17
Molecule      14370 -1600.21817202   C1N2CC11COCC21
C     -0.04518170     1.48119487     0.06539520
N      1.47987230     1.30208181     0.07887918
C      1.18181658     0.10204541     1.01627463
C      0.09533805    -0.05397165    -0.08050833
C     -0.87120385    -0.92364868    -0.84071522
O     -0.75743847    -0.37558527    -2.17461275
C      0.47907857     0.36456177    -2.37773151
C      1.22839428     0.24227694    -1.05570955
H     -0.44119951     1.86469628     1.00930940
H     -0.41949449     2.06504464    -0.77522616
H      1.98636483    -0.63649803     1.05397435
H      0.86931319     0.41426906     2.01557988
H     -0.57984710    -1.98401286    -0.82770349
H     -1.92032032    -0.83742426    -0.54346004
H      1.03592328    -0.10650841    -3.19478501
H      0.22757850     1.38544866    -2.68241915
H      2.05881484    -0.46669232    -1.10319205
      17
Molecule      14371 -1603.97005113   C1N2CC11OCCC21
C      0.05281132     1.60238347     0.13184992
N      1.54279096     1.24661577     0.11139237
C      1.13352093     0.03627635     0.99441110
C      0.04979644     0.07016201    -0.11539196
O     -0.97117043    -0.68973936    -0.67520658
C     -0.81643823    -0.49768556    -2.11287386
C      0.40670628     0.46920422    -2.38811726
C      1.17587467     0.27210048    -1.08297834
H     -0.28803461     1.96802247     1.10297025
H     -0.25383977     2.27668718    -0.66794710
H      1.85771936    -0.78112482     0.98207611
H      0.85994656     0.33272634     2.00915238
H     -0.64939684    -1.48155631    -2.56440592
H     -1.74976355    -0.08894957    -2.51108832
H      0.96303413     0.15537720    -3.27353323
H      0.05945108     1.48897424    -2.55823928
H      1.92326793    -0.52157532    -1.15659658
      20
Molecule      14372 -1938.20230214   C1CC23CC(C2)CC13
C     -0.01370792     1.50934215    -0.23483841
C      1.52912493     1.55130459     0.08900953
C      1.27877968     0.30526926     0.96399293
C      1.75878655    -1.10446905     1.39055803
C      0.38146153    -1.06759202     2.17053089
C      0.68993100     0.43400991     2.39751521
C     -0.73522813    -0.95065222     1.08561886
C      0.03686618    -0.01089442     0.12165468
H     -0.59125981     2.10493624     0.47581743
H     -0.31999418     1.77538610    -1.24897758
H      2.12218628     1.33334738    -0.80461186
H      1.93208421     2.44365388     0.57458700
H      1.89668841    -1.84879764     0.60040217
H      2.59977754    -1.12911529     2.08872515
H      0.20261708    -1.74746358     3.00476899
H      1.47050427     0.60724033     3.14334796
H     -0.15241175     1.10956023     2.57333587
H     -0.99630377    -1.90506551     0.61906240
H     -1.64936715    -0.52571538     1.51245311
H      0.32680014    -0.55121225    -0.78674912
      18
Molecule      14373 -1745.57509293   C1CC23CC(C2)OC13
C     -0.04289886     1.49435636    -0.18183977
C      1.51747136     1.55656441     0.07519179
C      1.32958104     0.27926310     0.92771174
C      1.77718894    -1.16077865     1.31459341
C      0.36646384    -1.08888846     2.02568430
C      0.71431231     0.37033960     2.36346090
O     -0.63649979    -0.91977478     0.98636529
C      0.08687569    -0.03497519     0.12007154
H     -0.60210545     2.04885432     0.57221673
H     -0.39989415     1.77175972    -1.17531279
H      2.07916041     1.38317025    -0.84683019
H      1.91631478     2.44071406     0.57567227
H      1.90972707    -1.88109338     0.50378961
H      2.58476951    -1.23848294     2.04543092
H      0.02730077    -1.82965098     2.74774478
H      1.48638984     0.48223236     3.12807860
H     -0.12612316     1.03981778     2.55383884
H      0.30027357    -0.55699389    -0.82138629
      18
Molecule      14374 -1753.79107440   C1CC23CC(CC12)O3
C     -0.02800424     1.50117881     0.19617196
C      1.51146501     1.56164125    -0.14218700
C      1.28691182     0.25958587    -0.91340367
C      1.77765914    -1.10119032    -1.42714921
C      0.40962129    -0.92453214    -2.17383701
C     -0.72665357    -0.92006622    -1.10378062
C      0.02798469    -0.03878945    -0.07618722
O      0.69904925     0.50070465    -2.23644907
H     -0.32602592     1.81553147     1.19832571
H     -0.61911842     2.03700926    -0.54692030
H      1.89160648     2.41163258    -0.71226144
H      2.12359929     1.41539912     0.75154422
H      2.60542524    -1.05058936    -2.13587996
H      1.90709082    -1.91263586    -0.70545477
H      0.22090456    -1.38602432    -3.14374746
H     -1.62665965    -0.46558392    -1.52539373
H     -0.98400768    -1.90937538    -0.71460490
H      0.25343336    -0.57389620     0.85042672
      18
Molecule      14375 -1744.97142882   C1OC23CC(C2)CC13
C      0.04202567     1.48898029    -0.25021478
O      1.46292917     1.52869854     0.12986744
C      1.22646074     0.36089757     0.92943278
C      1.83858324    -1.00800169     1.29322503
C      0.49345330    -1.04965504     2.14686037
C      0.73490197     0.46197095     2.39493278
C     -0.70255346    -0.96049100     1.13467841
C     -0.00014325    -0.01851543     0.12450083
H     -0.55113048     2.15859246     0.38359062
H     -0.09510467     1.74781545    -1.30287800
H      1.97992514    -1.72995580     0.48505547
H      2.70621007    -0.98778618     1.95646976
H      0.40917443    -1.75302935     2.97409993
H      1.55173046     0.66467142     3.09060603
H     -0.13067506     1.08838929     2.62530548
H     -0.97843277    -1.91665498     0.68249211
H     -1.58980546    -0.55214695     1.62711006
H      0.29856921    -0.57389695    -0.76898390
      16
Molecule      14376 -1549.47712884   C1OC23CC(C2)OC13
C     -0.00056288     1.48433189    -0.18508887
O      1.44828535     1.52150942     0.09548313
C      1.27377082     0.33406155     0.88655033
C      1.85156354    -1.06611149     1.21390465
C      0.47374305    -1.06558410     2.01532799
C      0.76564521     0.40430474     2.35758235
O     -0.61535089    -0.92605477     1.04721400
C      0.03753094    -0.04748293     0.12875758
H     -0.55858660     2.11126658     0.51678533
H     -0.20988084     1.77234643    -1.21732210
H      1.97827502    -1.76791487     0.38778907
H      2.69371301    -1.10452709     1.90694306
H      0.23220294    -1.83454467     2.74444933
H      1.57918497     0.54909625     3.07038219
H     -0.09712949     1.02564641     2.59979888
H      0.23755109    -0.57894222    -0.80731187
      17
Molecule      14377 -1610.29848413   C1OC23CN(C2)CC13
C      0.03334029     1.50797146    -0.26155147
O      1.45503712     1.55275461     0.10979018
C      1.22239512     0.38193922     0.91285634
C      1.78235571    -1.00015704     1.32730947
N      0.49974589    -1.03642306     2.18126634
C      0.72307369     0.44725648     2.37104699
C     -0.63599336    -0.95045416     1.17167978
C     -0.00640237    -0.00223540     0.11884445
H     -0.55915489     2.18156634     0.36823325
H     -0.10721133     1.75398421    -1.31622260
H      1.86743981    -1.77642692     0.56302747
H      2.64002215    -1.01013487     2.00139875
H      1.51531149     0.63034455     3.09957884
H     -0.17055244     1.02365526     2.62294674
H     -0.85015301    -1.93935281     0.76102387
H     -1.52623396    -0.58944213     1.69064923
H      0.27840322    -0.55925617    -0.77833046
      18
Molecule      14378 -1743.79296603   C1OC2CC3CC12C3
C      0.07099413     1.52618558     0.15905771
O      1.48594554     1.39933423    -0.20693613
C      1.16369265     0.12188758    -0.84046547
C      1.81505626    -1.27223718    -0.68105838
C      0.62622548    -1.91952374     0.10373944
C      0.47795929    -0.86794197     1.22994773
C     -0.05085363    -0.00464346     0.05753171
C     -0.71347074    -1.29586424    -0.48692507
H     -0.05838072     1.98629738     1.14274077
H     -0.48046826     2.09433785    -0.60188587
H      0.91478139     0.32218123    -1.89231471
H      2.02890403    -1.73614364    -1.64754894
H      2.72977454    -1.28290349    -0.08267898
H      0.68477308    -2.98775395     0.31498966
H     -0.31394579    -1.10671938     1.94473933
H      1.38045490    -0.53667819     1.74870875
H     -0.89528639    -1.35481235    -1.56354896
H     -1.58314204    -1.65432517     0.06825212
      16
Molecule      14379 -1546.87296455   C1OC2CC3CC12O3
C      0.02201792     1.52104734     0.13297460
O      1.46096083     1.43513154    -0.16116102
C      1.20558843     0.14649537    -0.83281197
C      1.81173228    -1.27104397    -0.69556148
C      0.56913845    -1.85666328     0.08494360
C      0.48734755    -0.86237466     1.24650613
C      0.01164703    -0.01424271     0.05744867
O     -0.64949496    -1.20405626    -0.48355226
H     -0.17207968     1.99229523     1.09975194
H     -0.51790839     2.03573898    -0.67096891
H      0.93922941     0.35888856    -1.87395610
H      1.98701957    -1.73046466    -1.66983223
H      2.71881014    -1.35783481    -0.09366155
H      0.45868711    -2.93556078     0.18128347
H     -0.33981059    -1.07747835     1.92399929
H      1.39618708    -0.57473506     1.77815293
      19
Molecule      14380 -1809.94752430   CC1(C)C2C3C1CN23
C     -0.08781172     1.47465189     0.02963392
C      0.00783299    -0.05469289     0.01294154
C     -1.37943987    -0.67348659     0.18280429
C      0.89584878    -0.53064106    -1.14662672
C      2.12764622    -0.41940978    -0.33832963
C      1.18865597    -0.54233789     0.92532857
C      1.27179137    -2.05122770     0.66151924
N      1.66527991    -1.77184641    -0.76137334
H      0.89973010     1.94094291    -0.04155150
H     -0.69273361     1.84096486    -0.80756214
H     -0.56199538     1.82283924     0.95431149
H     -2.06538743    -0.27918029    -0.57574674
H     -1.37478227    -1.76066585     0.08071611
H     -1.80129337    -0.42537612     1.16398905
H      0.75735562    -0.37592855    -2.20996855
H      3.11619035    -0.02278480    -0.52699018
H      1.33114091    -0.10328833     1.91246775
H      2.12564795    -2.52236304     1.15580535
H      0.38236481    -2.67372175     0.80247304
      20
Molecule      14381 -1936.50175148   CC1(C)C2C3CC1C23
C      0.00429118     1.55171527     0.01563692
C      0.05450355     0.02401971     0.00078607
C     -1.35149231    -0.55369309     0.18901654
C      0.79938432    -0.67445817    -1.14558743
C      2.29197316    -0.74744125    -0.77601888
C      2.47045183    -0.11740766     0.60466299
C      1.07802871    -0.71650974     0.93468776
C      1.31019702    -1.75997598    -0.23553380
H      0.97188673     2.00403998    -0.21299501
H     -0.71073968     1.91702095    -0.73096302
H     -0.32492782     1.92641216     0.99241130
H     -2.01670779    -0.24819523    -0.62686443
H     -1.33400215    -1.64758093     0.21570302
H     -1.79576733    -0.19816067     1.12614203
H      0.48045573    -0.77432998    -2.17699800
H      3.04176880    -0.90297046    -1.54181974
H      3.25914561    -0.63166042     1.16192575
H      2.61011151     0.96433979     0.70092860
H      0.79781287    -0.94892354     1.96167247
H      1.27695812    -2.83776497    -0.29477850
      19
Molecule      14382 -1817.93069976   CC1(C)C2C3CC1N23
C     -0.02059253     1.57510437     0.02809016
C      0.06069711     0.05050420     0.00373579
C     -1.33162462    -0.57268926     0.15700365
C      0.84488923    -0.63680275    -1.11106400
C      2.28959734    -0.71873173    -0.73150710
C      2.48138313    -0.10412633     0.64304057
C      1.08309594    -0.68490528     0.91842819
N      1.31695448    -1.74469600    -0.21288350
H      0.94914869     2.04913255    -0.14151646
H     -0.70206310     1.93301454    -0.75213039
H     -0.41032238     1.93115793     0.98895052
H     -1.99012343    -0.26543263    -0.66324059
H     -1.27707506    -1.66460582     0.15875424
H     -1.79829082    -0.24896078     1.09426580
H      0.50849439    -0.84790843    -2.12175793
H      3.05334003    -0.99103641    -1.45198818
H      3.24488967    -0.65309726     1.20074692
H      2.65048651     0.97102252     0.75290022
H      0.79089212    -1.02022122     1.91321799
      18
Molecule      14383 -1744.11236835   CC1(C)C2C3OC1C23
C      0.04141916     1.53206187     0.01721513
C      0.03418663     0.00724025    -0.01375798
C     -1.36967871    -0.56133682     0.19526402
C      0.78201583    -0.69498438    -1.16169935
C      2.24854614    -0.76111661    -0.69790186
O      2.35157990    -0.09190974     0.56063226
C      1.08278148    -0.72216865     0.89444778
C      1.28726843    -1.79801902    -0.23710657
H      1.06134872     1.91513683    -0.04579562
H     -0.53701681     1.93761292    -0.82089586
H     -0.41200221     1.90914551     0.94161272
H     -2.04857503    -0.23082692    -0.59832840
H     -1.36753696    -1.65594423     0.19800996
H     -1.78845187    -0.21860547     1.14864357
H      0.49456434    -0.77384689    -2.20354638
H      3.11111419    -0.79504113    -1.34992439
H      0.93577674    -0.86801574     1.96372870
H      1.26572258    -2.87730330    -0.28192702
      19
Molecule      14384 -1812.88489612   CC1(C)C2CC3C2N13
C     -0.01829159     1.54924451    -0.02725566
C      0.02931876     0.02682594    -0.07693434
C     -1.34949136    -0.56217512     0.21086917
C      0.74015357    -0.70431981    -1.25087904
C      2.15476940    -0.07336783    -1.29807139
C      2.33021467    -0.65038342     0.10747359
C      1.28617320    -1.67324310    -0.13062463
N      1.02697605    -0.60686490     0.86947023
H      0.97123341     2.00286043    -0.10858958
H     -0.64516395     1.94451476    -0.83453016
H     -0.45189639     1.87537552     0.92406423
H     -2.08329629    -0.18978153    -0.51194292
H     -1.33840358    -1.65441124     0.15285780
H     -1.68392079    -0.28015915     1.21404840
H      0.21163604    -0.96816663    -2.16633599
H      2.79979362    -0.60821357    -2.00068691
H      2.24598895     1.00275534    -1.47002859
H      3.22662898    -0.71399025     0.71013703
H      1.22675380    -2.73544840     0.06532908
      17
Molecule      14385 -1627.99927123   CC1(O)C2C3C1CN23
C     -0.13347499     1.48118547     0.05174561
C      0.03529525    -0.03504388     0.03212381
O     -1.21249240    -0.68821317     0.15552398
C      0.87513081    -0.52610089    -1.14060219
C      2.12390076    -0.43661511    -0.34345195
C      1.21498692    -0.53843439     0.93664385
C      1.21218689    -2.04701591     0.66223770
N      1.62273359    -1.77252873    -0.76065300
H      0.82608298     1.99578991    -0.04538397
H     -0.78585592     1.80329751    -0.76595360
H     -0.59023040     1.80278389     0.99633591
H     -1.72660723    -0.23930933     0.83508519
H      0.71241589    -0.36243894    -2.19822638
H      3.10765509    -0.04453441    -0.56047278
H      1.38301753    -0.10207428     1.92066429
H      2.02996743    -2.58081994     1.15239742
H      0.26765841    -2.58441645     0.78141118
      18
Molecule      14386 -1751.17749747   CC1(O)C2C3CC1C23
C     -0.02620785     1.56665218     0.04497745
C      0.07733633     0.04771351     0.01541759
O     -1.22017072    -0.53252071     0.12629480
C      0.78455447    -0.66008785    -1.13472873
C      2.27661564    -0.77299279    -0.77825640
C      2.48845633    -0.13251524     0.59418776
C      1.08957507    -0.70215664     0.94599204
C      1.27488770    -1.75431091    -0.22297660
H      0.93452086     2.05171437    -0.14123905
H     -0.73292525     1.90013892    -0.72125041
H     -0.39571440     1.91518554     1.01835489
H     -1.61140423    -0.21008115     0.94562533
H      0.43743532    -0.74999741    -2.15643299
H      3.01101173    -0.94502973    -1.55528532
H      3.27973518    -0.65070884     1.14415726
H      2.64456296     0.94899150     0.67475541
H      0.80321840    -0.91824668     1.97484143
H      1.19508627    -2.82897204    -0.27933183
      17
Molecule      14387 -1631.03076947   CC1(O)C2C3CC1N23
C     -0.04034347     1.57775472     0.05437390
C      0.08100395     0.06084140     0.01863494
O     -1.20356867    -0.54314540     0.09516507
C      0.83105717    -0.63730650    -1.10137729
C      2.27816575    -0.72817000    -0.73440943
C      2.49360535    -0.11148913     0.63775099
C      1.09660435    -0.68562958     0.92901488
N      1.30566689    -1.74507141    -0.20556790
H      0.91917056     2.07672235    -0.09976537
H     -0.73033892     1.90747055    -0.72805456
H     -0.44221036     1.91185758     1.01943385
H     -1.61569328    -0.25251257     0.91606450
H      0.46471133    -0.83957145    -2.10173256
H      3.02955304    -1.00404379    -1.46621502
H      3.26641504    -0.66061323     1.18258877
H      2.66502935     0.96398875     0.74533275
H      0.79562073    -1.01481502     1.92315282
      16
Molecule      14388 -1558.14177959   CC1(O)C2C3OC1C23
C      0.01569649     1.55608132     0.03547852
C      0.05285698     0.03935630    -0.01204904
O     -1.23919974    -0.53468617     0.11907536
C      0.76775084    -0.67283111    -1.15837610
C      2.23147936    -0.78391105    -0.70064839
O      2.36416476    -0.10794710     0.55531252
C      1.08528425    -0.70877950     0.90062808
C      1.24421664    -1.78834682    -0.23050666
H      1.02818794     1.96185037    -0.00839787
H     -0.56896918     1.95066173    -0.80136704
H     -0.44976003     1.90527879     0.96662220
H     -1.65060459    -0.14526498     0.89853416
H      0.46117182    -0.73989040    -2.19450202
H      3.08447800    -0.83911435    -1.36370665
H      0.92913144    -0.84884003     1.96954237
H      1.17475183    -2.86498704    -0.27504595
      20
Molecule      14389 -1915.03528005   CC1(C)C2C3CC3C12
C     -0.19813426     1.60969584    -0.02195841
C      0.05000582     0.09616080     0.02147072
C     -1.17997595    -0.67953405    -0.45205175
C      1.31829365    -0.64396086    -0.35153499
C      2.67806920    -0.09813293     0.16527933
C      2.62560635     1.15583243     0.99578866
C      2.15616385    -0.14292993     1.59385290
C      0.79448448    -0.68881967     1.08217482
H      0.48800844     2.12491887    -0.69909263
H     -1.21157999     1.80564519    -0.38661265
H     -0.12084891     2.07284470     0.96510674
H     -1.43845896    -0.40326920    -1.48057481
H     -1.01357037    -1.76076157    -0.42503786
H     -2.04559276    -0.45518637     0.18149124
H      1.29083891    -1.43960456    -1.08763494
H      3.61559885    -0.48630060    -0.21239004
H      3.60340378     1.45890650     1.36248934
H      1.97602812     1.99074278     0.78472182
H      2.63764926    -0.57030034     2.46436830
H      0.31532632    -1.52311983     1.58217036
      19
Molecule      14390 -1790.87374648   CC1(C)C2C3CC3N12
C     -0.09215858     1.59055783    -0.03451800
C      0.01567934     0.06582356    -0.09252453
C     -1.13370764    -0.60836050     0.64795678
C      0.55879486    -0.78607450    -1.18463645
C      1.83890989    -0.36698021    -1.92816485
C      2.42137414     0.94665460    -1.48624374
C      2.48530341    -0.24569885    -0.56714949
N      1.25047359    -0.73410558     0.16232733
H     -0.18100162     2.04712937    -1.02312682
H     -0.98864961     1.86489676     0.52870072
H      0.76008616     2.03858685     0.48164605
H     -2.09195557    -0.34403981     0.18693825
H     -1.02452386    -1.69519156     0.64073202
H     -1.15372568    -0.27724544     1.69148680
H      0.03663529    -1.69202714    -1.48480757
H      2.18507184    -0.89712146    -2.80549008
H      3.38768881     1.14398814    -1.94462361
H      1.84400762     1.84032400    -1.31511172
H      3.42619815    -0.63533802    -0.19965566
      19
Molecule      14391 -1789.39909922   CC1(C)C2C3CN3C12
C     -0.04539248     1.59193871     0.00734616
C      0.06366401     0.06630502    -0.06290692
C     -1.09014319    -0.60077798     0.68835545
C      0.47721419    -0.75396361    -1.25925828
C      1.79286647    -0.32602886    -1.93888360
C      2.55995885     0.78429636    -1.32442057
N      2.59405110    -0.53990656    -0.68068262
C      1.28614482    -0.84181181     0.02134951
H      0.17531019     2.07700709    -0.94488855
H     -1.07133764     1.86865606     0.27202377
H      0.60830331     2.02011751     0.77487733
H     -2.05070380    -0.31946079     0.24243221
H     -1.01727168    -1.69214164     0.66646119
H     -1.10166391    -0.28318774     1.73685905
H     -0.16880791    -1.49901680    -1.70852008
H      2.11506499    -0.78468037    -2.86898076
H      3.50996339     1.01284133    -1.80242719
H      2.10406609     1.62806448    -0.83252499
H      1.33468011    -1.62883826     0.76474384
      19
Molecule      14392 -1791.23519193   CC1(C)C2C3NC3C12
C     -0.09737196     1.61056342     0.00099396
C      0.08322743     0.08869150     0.03233469
C     -1.11998710    -0.63480970    -0.57324558
C      1.35911351    -0.68691629    -0.23326010
C      2.65104921    -0.14811489     0.44115258
N      2.35811364     1.11730067     1.16491878
C      2.01197051    -0.19661623     1.76884613
C      0.69438188    -0.73736702     1.14773454
H      0.68470224     2.10259221    -0.57774461
H     -1.06403403     1.85349640    -0.45553713
H     -0.07529212     2.04490408     1.00076235
H     -1.26668879    -0.32817056    -1.61488135
H     -0.99918506    -1.72263026    -0.55481623
H     -2.03356089    -0.38634023    -0.02170250
H      1.39675061    -1.47355266    -0.97810693
H      3.65955212    -0.39780152     0.13768072
H      3.23430447     1.41183665     1.59742501
H      2.41165080    -0.49250949     2.73020957
H      0.15876584    -1.56750874     1.59381767
      18
Molecule      14393 -1731.05138627   CC1(C)C2C3OC3C12
C     -0.05601746     1.59573998     0.02252648
C      0.08614114     0.06875776     0.03308058
C     -1.12812743    -0.62570127    -0.58022001
C      1.35894936    -0.70967961    -0.23353685
C      2.63959462    -0.13920628     0.44904640
O      2.32712507     1.07024791     1.15430527
C      2.00545179    -0.18916187     1.76111749
C      0.69202610    -0.76224065     1.14638270
H      0.73653105     2.07655053    -0.55216539
H     -1.01506357     1.87016255    -0.43075483
H     -0.02778484     2.01629925     1.02847101
H     -1.26805946    -0.30542985    -1.61859621
H     -1.02749091    -1.71547788    -0.57303721
H     -2.03737035    -0.36598202    -0.02686376
H      1.40630236    -1.49841309    -0.97499243
H      3.66556471    -0.28597600     0.13350234
H      2.40073410    -0.38562246     2.75050069
H      0.16466937    -1.59626045     1.59404941
      18
Molecule      14394 -1728.83878788   CC1(O)C2C3CC3C12
C     -0.21702235     1.62780575    -0.03218521
C      0.05966577     0.12664973     0.01666404
O     -1.07551983    -0.62576303    -0.38368857
C      1.31988713    -0.64464371    -0.34754646
C      2.68174962    -0.13271201     0.18886819
C      2.63410534     1.14754567     0.97260679
C      2.12008098    -0.12391251     1.60423349
C      0.76579111    -0.66865014     1.07804336
H      0.34557980     2.13425816    -0.82253932
H     -1.28384379     1.76141952    -0.23164478
H     -0.00366735     2.12360513     0.91695819
H     -1.18157895    -0.50263346    -1.33372334
H      1.25103425    -1.43603386    -1.08403524
H      3.61700142    -0.55548212    -0.15634999
H      3.60435221     1.44348939     1.36388921
H      2.01327328     1.98943702     0.70427951
H      2.57289062    -0.52154532     2.50358925
H      0.24395066    -1.48219504     1.56563552
      17
Molecule      14395 -1602.98172372   CC1(O)C2C3CN3C12
C     -0.05133325     1.62189218     0.03652139
C      0.07774144     0.10832406    -0.05356656
O     -1.00283453    -0.54053991     0.59559436
C      0.44672067    -0.72412708    -1.24304111
C      1.75676370    -0.31757396    -1.94244152
C      2.57331739     0.75640294    -1.32224732
N      2.58051934    -0.57967931    -0.70532394
C      1.28090694    -0.83875156     0.02073450
H      0.27588595     2.13176853    -0.87025705
H     -1.11273635     1.84900846     0.17358626
H      0.49851158     2.03940934     0.88784554
H     -0.90238128    -0.39499866     1.54326766
H     -0.24414651    -1.43985061    -1.66876487
H      2.04442235    -0.76253952    -2.89009151
H      3.51637212     0.96693021    -1.82164240
H      2.15835422     1.60432585    -0.79907092
H      1.28897358    -1.61683299     0.77412855
      17
Molecule      14396 -1606.34956704   CC1(O)C2C3NC3C12
C     -0.15171366     1.62787411    -0.05570513
C      0.11534389     0.14065045    -0.01022552
O     -0.95937753    -0.58926135    -0.57993332
C      1.41442799    -0.61860939    -0.24452297
C      2.67303177    -0.13971996     0.52923784
N      2.37745745     1.10354737     1.28980828
C      1.95125626    -0.22185848     1.81404375
C      0.66601088    -0.71511378     1.09842810
H     -0.24630376     1.94871662    -1.10247356
H     -1.10465440     1.83443330     0.44321046
H      0.64352477     2.19877154     0.41366918
H     -1.07301447    -0.26648145    -1.48090994
H      1.45953648    -1.37659420    -1.01619812
H      3.69152193    -0.40573501     0.27611288
H      3.23373346     1.34684786     1.78856155
H      2.28060165    -0.56527402     2.78626995
H      0.08520593    -1.55236032     1.46355120
      16
Molecule      14397 -1545.77294045   CC1(O)C2C3OC3C12
C     -0.08665303     1.62403848    -0.05855170
C      0.12597249     0.12747469    -0.01011293
O     -0.96035077    -0.56766258    -0.59270917
C      1.41350000    -0.65986330    -0.21674894
C      2.65746391    -0.16473386     0.57872203
O      2.35381368     1.03893014     1.30072302
C      1.92178529    -0.21986355     1.83833364
C      0.64066300    -0.72900744     1.11463953
H     -0.15490419     1.94925320    -1.10558291
H     -1.03778155     1.86551399     0.42736954
H      0.71883269     2.17131530     0.42086136
H     -1.06020568    -0.23722554    -1.49258225
H      1.46564058    -1.42961362    -0.97573558
H      3.69747363    -0.34981675     0.33726020
H      2.22802308    -0.46083867     2.84920086
H      0.04693869    -1.55533852     1.48300915
      20
Molecule      14398 -1950.73554876   CC12CC3CC1CC23
C      0.03244600     1.54825884    -0.04712263
C     -0.00576354     0.04139300    -0.06202916
C      0.41660710    -0.80872724    -1.27198422
C     -0.32920760    -1.94470506    -0.52671073
C      0.60169140    -2.16109948     0.68664733
C      0.37026528    -0.75519992     1.27723448
C     -1.14523842    -0.81724695     1.60820551
C     -1.29959331    -0.83985730     0.08242169
H      1.06673805     1.91368637    -0.04869437
H     -0.46677658     1.96738117    -0.92801469
H     -0.45699150     1.96181577     0.84177748
H     -0.11109005    -0.47626875    -2.17236773
H      1.47891559    -0.95205596    -1.50161726
H     -0.71002538    -2.82089405    -1.05052918
H      0.28135814    -2.95563388     1.36744560
H      1.63430001    -2.35986467     0.38442158
H      1.09758842    -0.36242007     1.98851970
H     -1.50199735    -1.66207579     2.20682490
H     -1.52981464     0.11531220     2.03053584
H     -2.22823484    -0.62899401    -0.44836676
      18
Molecule      14399 -1763.19995138   CC12CC3CC1OC23
C      0.02291642     1.55226099    -0.02721116
C      0.00428149     0.04770448    -0.07987452
C      0.40281869    -0.81392039    -1.29322541
C     -0.31898918    -1.95959473    -0.53768782
C      0.62160579    -2.17009899     0.66718150
C      0.34187716    -0.77044995     1.24258260
O     -1.08146077    -0.87394249     1.55556194
C     -1.24868362    -0.83844538     0.13540217
H      1.04911701     1.93732042    -0.00151988
H     -0.47191826     1.98720987    -0.90235075
H     -0.49361297     1.91241273     0.86875756
H     -0.13832135    -0.48503998    -2.18635358
H      1.46076023    -0.95305334    -1.53767362
H     -0.72158312    -2.82996478    -1.05190243
H      0.30360440    -2.94396341     1.36877319
H      1.65834892    -2.34462030     0.36622368
H      0.94312862    -0.37069608     2.05895822
H     -2.26093277    -0.65429746    -0.22320769
      18
Molecule      14400 -1761.91418448   CC12CC3OC1CC23
C      0.01092706     1.55815852    -0.04791549
C     -0.01041957     0.05244477    -0.06463401
C      0.44959738    -0.81794999    -1.24763371
C     -0.25460273    -1.93328060    -0.44870372
O      0.60747464    -2.07393243     0.69316875
C      0.37550063    -0.77087291     1.24817649
C     -1.12232786    -0.84248439     1.62321247
C     -1.29125170    -0.86404143     0.09828926
H      1.04097971     1.93377873    -0.06561670
H     -0.50777749     1.97243633    -0.91930900
H     -0.46975532     1.96391971     0.84913948
H     -0.09016638    -0.54244893    -2.15893758
H      1.51553832    -0.95253578    -1.45153394
H     -0.52695883    -2.90464815    -0.85765515
H      1.17025089    -0.48762419     1.93746539
H     -1.43496021    -1.70158235     2.22145079
H     -1.50512243     0.08750035     2.05106604
H     -2.22649422    -0.70847161    -0.43734647
      17
Molecule      14401 -1636.97704920   CC12NC3CC1OC23
C      0.02578906     1.52608560    -0.07104903
C     -0.03562657     0.02707735    -0.06430237
N      0.46579733    -0.77340795    -1.21819589
C     -0.28271970    -1.90879032    -0.56423540
C      0.65239043    -2.16774796     0.62972451
C      0.34354727    -0.79479250     1.25036728
O     -1.07503857    -0.93670205     1.57093918
C     -1.26969574    -0.86858790     0.15576818
H      1.06444251     1.87215578    -0.10187547
H     -0.49487788     1.94336262    -0.94006562
H     -0.44515441     1.92742090     0.83157249
H     -0.06275669    -0.46751751    -2.03693610
H     -0.60998790    -2.73517114    -1.19196648
H      0.34117548    -2.97182145     1.29879112
H      1.68259024    -2.30397506     0.29784898
H      0.94274396    -0.39480708     2.06695477
H     -2.29367543    -0.71112138    -0.18497207
      18
Molecule      14402 -1765.48283083   CC12OC3CC1CC23
C      0.05753573     1.50329579    -0.12743285
C     -0.04395640     0.01168077    -0.03995120
O      0.45027227    -0.72462165    -1.16889516
C     -0.25294561    -1.85312377    -0.56821364
C      0.65418258    -2.14883171     0.64171171
C      0.36099739    -0.78792108     1.30579575
C     -1.15540385    -0.91559406     1.60790933
C     -1.31023157    -0.87638769     0.07992558
H      1.10845721     1.81029781    -0.16498565
H     -0.44020764     1.87576269    -1.02768813
H     -0.40134094     1.97540124     0.74674322
H     -0.50849884    -2.63981301    -1.27639308
H      0.34210550    -2.99665766     1.25836124
H      1.68720022    -2.28647751     0.31686785
H      1.06656309    -0.39109562     2.03420502
H     -1.48738529    -1.79916388     2.16077179
H     -1.57977584    -0.01761733     2.06603863
H     -2.23840179    -0.68522541    -0.45678848
      17
Molecule      14403 -1641.92747140   CC12OC3CC1NC23
C      0.04698555     1.50038672    -0.10698325
C     -0.04177373     0.00904073    -0.04550321
O      0.44253500    -0.72409155    -1.17540001
C     -0.23692275    -1.86907628    -0.58347770
C      0.67391128    -2.16058201     0.62063388
C      0.34318317    -0.80922167     1.29297135
N     -1.11872824    -0.88291285     1.57276671
C     -1.28749271    -0.88430919     0.11808207
H      1.09326172     1.82385996    -0.12167485
H     -0.44225228     1.88208511    -1.00791595
H     -0.43781952     1.93585880     0.77104870
H     -0.49463044    -2.64848902    -1.29804173
H      0.37710970    -3.01222473     1.24078320
H      1.71092593    -2.27628037     0.29879512
H      0.98903697    -0.41729088     2.07792225
H     -1.40589155    -1.73841299     2.04822752
H     -2.26758902    -0.71950157    -0.32820229
      16
Molecule      14404 -1576.59244051   CC12OC3CC1OC23
C      0.05484500     1.51139445    -0.11457507
C     -0.03900022     0.02039967    -0.05147632
O      0.42865452    -0.72036239    -1.18460340
C     -0.23959907    -1.86832604    -0.58232730
C      0.67930497    -2.15810366     0.61804088
C      0.33421668    -0.81207206     1.27717040
O     -1.08837438    -0.98216247     1.55548139
C     -1.26586668    -0.88308945     0.14369177
H      1.10164938     1.83216013    -0.13518030
H     -0.43908085     1.89409724    -1.01227966
H     -0.42322375     1.95125884     0.76562660
H     -0.51061039    -2.64723632    -1.29126971
H      0.37398848    -2.99315647     1.25147859
H      1.71607918    -2.26616655     0.29458819
H      0.90749480    -0.42605365     2.11792615
H     -2.28473630    -0.74067124    -0.21212911
      18
Molecule      14405 -1764.65577335   OC12CC3CC1CC23
O     -0.02688626     1.41431447    -0.06220340
C      0.01611085     0.02531430    -0.08291575
C      0.43352633    -0.81887422    -1.29599699
C     -0.33058175    -1.93540315    -0.52925165
C      0.59743207    -2.16257017     0.68616094
C      0.38930664    -0.75173144     1.26934247
C     -1.12793534    -0.76939748     1.60084916
C     -1.28586567    -0.81162318     0.07404674
H      0.85930249     1.74383553     0.12257090
H     -0.09921878    -0.47935194    -2.18899258
H      1.49196971    -0.98277296    -1.52715501
H     -0.73199447    -2.80256247    -1.04976109
H      0.26303620    -2.94958875     1.36901374
H      1.62673968    -2.37940930     0.38510653
H      1.12748893    -0.35580286     1.96829512
H     -1.50664379    -1.59252699     2.21498088
H     -1.47867047     0.18680757     1.99601401
H     -2.20352926    -0.58209001    -0.46558027
      16
Molecule      14406 -1575.23199998   OC12CC3CC1OC23
O     -0.01719116     1.42519185    -0.07181584
C      0.02089609     0.04249118    -0.09376952
C      0.41621737    -0.81450688    -1.31070100
C     -0.32050481    -1.94253519    -0.54075418
C      0.61788267    -2.16625589     0.66629861
C      0.35181632    -0.76674411     1.24486554
O     -1.07169661    -0.84982188     1.55029500
C     -1.24145681    -0.80831226     0.13266644
H      0.88362467     1.75846428     0.00266056
H     -0.12815767    -0.47505865    -2.19644808
H      1.47156123    -0.96957042    -1.55489068
H     -0.74240440    -2.80265130    -1.05392012
H      0.29165735    -2.94015939     1.36412997
H      1.65264916    -2.35126607     0.36465696
H      0.95565505    -0.36347178     2.05750599
H     -2.24732815    -0.60736614    -0.23102429
      16
Molecule      14407 -1575.02805940   OC12CC3OC1CC23
O     -0.05794191     1.42225863    -0.06850558
C      0.00700376     0.03884888    -0.09099548
C      0.46207229    -0.83099229    -1.27605152
C     -0.25519622    -1.92490366    -0.45283609
O      0.60961026    -2.07129865     0.68925292
C      0.39370623    -0.76596852     1.23947425
C     -1.10527763    -0.79512076     1.61383369
C     -1.27798990    -0.83706274     0.08867551
H      0.83448283     1.76930370     0.04093438
H     -0.08601024    -0.55354835    -2.18043444
H      1.52437685    -0.98381520    -1.48369922
H     -0.54974442    -2.89062409    -0.85643483
H      1.19493876    -0.48018596     1.92073544
H     -1.44263626    -1.63241930     2.22866097
H     -1.45511194     0.15915329     2.01372360
H     -2.20599443    -0.67005754    -0.45444652
      17
Molecule      14408 -1631.38405730   OC12CN3CC1CC23
O     -0.01828319     1.42564742    -0.03995571
C      0.03302829     0.03869808    -0.07025787
C      0.42705895    -0.82959966    -1.26220853
N     -0.32390708    -1.94243000    -0.55594613
C      0.59018550    -2.14513652     0.61973862
C      0.40357891    -0.76976949     1.27166918
C     -1.11703115    -0.82394859     1.57913837
C     -1.23996749    -0.83301638     0.05629679
H      0.85667852     1.76264930     0.18080624
H     -0.10532303    -0.53393030    -2.17058645
H      1.47357583    -1.05205894    -1.49545861
H      0.24664873    -2.97274782     1.24710011
H      1.60263261    -2.36849010     0.27446740
H      1.13094202    -0.39589887     1.99289948
H     -1.49786586    -1.66237872     2.16916542
H     -1.49795323     0.12247214     1.96985180
H     -2.15780539    -0.68581955    -0.50927905
      16
Molecule      14409 -1641.85530781   CC12C3CC1C(=O)C23
C     -0.06899806     1.54391109    -0.05665755
C      0.05142036     0.05807017     0.01171212
C      0.59292570    -1.01454979    -0.87597934
C      1.33763175    -1.69766485     0.27399870
C      0.35356690    -0.94585128     1.21287497
C     -1.02097503    -1.54935417     0.86187498
O     -1.91259473    -2.01425496     1.51645139
C     -0.90978785    -1.03231617    -0.53483400
H      0.87626437     2.03252912     0.20458731
H     -0.34267445     1.86421823    -1.06711957
H     -0.83788106     1.91270042     0.63087919
H      0.89021254    -0.93108634    -1.91463971
H      1.33922169    -2.79209281     0.32634234
H      2.35941930    -1.31947337     0.36389666
H      0.60283820    -0.68752061     2.23860903
H     -1.67331096    -0.92092699    -1.29281213
      15
Molecule      14410 -1521.97589885   CC12C3CC1C(=O)N23
C     -0.15197956     1.51250444    -0.02851158
C      0.10924436     0.04797800     0.01895619
C      0.64387211    -0.97924750    -0.88404337
C      1.38682610    -1.70300145     0.24195172
C      0.39598926    -0.97879547     1.19876421
C     -0.93448302    -1.56051263     0.74832871
O     -1.85734052    -2.11078697     1.26113179
N     -0.84444282    -0.98911865    -0.59178219
H      0.74220820     2.07897461     0.25157729
H     -0.44785208     1.80786094    -1.03884015
H     -0.95924185     1.78884021     0.65761615
H      0.89649780    -0.91530604    -1.93488018
H      1.38861999    -2.79745791     0.25808438
H      2.40674123    -1.32393055     0.34127305
H      0.62616070    -0.77848922     2.24145070
      15
Molecule      14411 -1516.13064815   CC12C3CN1C(=O)C23
C     -0.04234177     1.56915713    -0.05806315
C      0.03992954     0.08372097    -0.04699827
C      0.57002940    -1.00419170    -0.90460476
C      1.29740511    -1.59074489     0.29906872
N      0.36269283    -0.78643341     1.19398639
C     -0.92987009    -1.47884027     0.90230238
O     -1.65854764    -2.06019762     1.64105530
C     -0.93778476    -0.99978338    -0.50456308
H      0.92715953     2.01767829     0.18072897
H     -0.35203520     1.92743474    -1.04454434
H     -0.77049372     1.92169561     0.67924037
H      0.84849622    -0.97051240    -1.95202095
H      1.26517838    -2.67090153     0.47732100
H      2.32089333    -1.22295243     0.40203553
H     -1.72986805    -0.94830814    -1.23969024
      15
Molecule      14412 -1514.40625213   CC12C3N1CC2C3=O
C      0.07399121     1.54636116     0.01576570
C     -0.05090710     0.06160671    -0.01755286
C      0.49548535    -0.96271181    -0.99280903
N      0.92295621    -0.93698079     0.45108125
C     -0.16951128    -1.66092335     1.20357534
C     -1.21504984    -0.96767324     0.31997761
C     -0.88165072    -1.55058665    -1.07013329
O     -1.53251340    -2.05047538    -1.94290253
H      1.09340688     1.84107449    -0.24901631
H     -0.61701244     2.01210989    -0.69400531
H     -0.14700175     1.93908629     1.01373016
H      1.26677689    -0.85984201    -1.74362295
H     -0.11222475    -2.75468945     1.17287790
H     -0.15110052    -1.31254896     2.23855333
H     -2.24374776    -0.77064922     0.60958883
      15
Molecule      14413 -1513.69402888   CC12C3NC1C(=O)C23
C     -0.07693276     1.53325227    -0.02153587
C      0.05163942     0.04788484    -0.01197403
C      0.07580859    -1.03737878    -1.01999597
N      1.29050978    -1.65027597    -0.46726467
C      0.95023192    -0.96137540     0.81339288
C     -0.40447818    -1.55299536     1.28094556
O     -0.80192845    -1.98831786     2.32627764
C     -1.05648749    -1.06239911     0.03034281
H      0.87121650     2.00677342    -0.29720773
H     -0.83540929     1.85091630    -0.74370219
H     -0.37214316     1.91280876     0.96225562
H     -0.14808392    -1.00933897    -2.08018536
H      1.24399157    -2.66940672    -0.38949079
H      1.75487017    -0.73405199     1.50912172
H     -2.10475206    -0.96301370    -0.21534335
      14
Molecule      14414 -1444.16033213   CC12C3OC1C(=O)C23
C     -0.07916464     1.55081149    -0.01997542
C      0.05309395     0.06473720    -0.01000164
C      0.08842667    -1.04257411    -0.98898026
O      1.21153833    -1.71750282    -0.41750897
C      0.93433934    -0.97137169     0.79895853
C     -0.42117917    -1.54700503     1.28360245
O     -0.82382642    -1.96165629     2.33269202
C     -1.06125273    -1.05662606     0.02527920
H      0.87176825     2.02777998    -0.27945607
H     -0.82696057     1.86602329    -0.75410754
H     -0.39300553     1.92762352     0.95894934
H     -0.06814228    -1.08268474    -2.05968246
H      1.79349461    -0.79844191     1.44147101
H     -2.10553576    -0.96817526    -0.23988779
      14
Molecule      14415 -1450.72282616   OC12C3CC1C(=O)C23
O     -0.09510407     1.42251109     0.04424090
C      0.01519312     0.06842565    -0.04250486
C     -1.01452455    -0.99563883    -0.07957887
C     -0.37313752    -1.68223491    -1.28900822
C      0.92874772    -0.92192036    -0.90500047
C      1.30488099    -1.52930102     0.46749048
O      2.31317680    -2.00264723     0.91214603
C      0.03544875    -1.01810169     1.06909507
H      0.67575327     1.77442035     0.50519711
H     -2.06179886    -0.92051185     0.18470096
H     -0.31774092    -2.77643771    -1.29311738
H     -0.80196820    -1.32345689    -2.22783859
H      1.69280162    -0.65989557    -1.63143757
H     -0.26141922    -0.92028668     2.10429684
      13
Molecule      14416 -1322.42286763   OC12C3NC1C(=O)C23
O     -0.14648084     1.39608086     0.02165895
C      0.04385855     0.05160532    -0.00120434
C      0.07192191    -1.02352745    -1.02429964
N      1.28547264    -1.63545416    -0.47058165
C      0.96227149    -0.96168858     0.82230773
C     -0.39267878    -1.55898061     1.28954885
O     -0.77692659    -2.03441457     2.31982647
C     -1.05602720    -1.03196263     0.05263095
H      0.63792317     1.82437955    -0.34263172
H     -0.17169354    -1.01227124    -2.07949139
H      1.23396246    -2.65477128    -0.39723947
H      1.77408122    -0.74958878     1.51416989
H     -2.10213247    -0.92400662    -0.19634553
      17
Molecule      14417 -1626.89297203   CC12C3C(O)C1CN23
C     -0.19745769     1.56214061    -0.06374797
C      0.04637544     0.09732252     0.03835618
C      0.69001010    -0.90834175    -0.84186010
C      1.44632077    -1.53275397     0.32347838
O      2.70655571    -0.90136227     0.42277771
C      0.34574241    -0.90946839     1.22813833
C     -0.91004054    -1.64930776     0.75650933
N     -0.79269165    -0.97211988    -0.58004117
H      0.70035006     2.12637095     0.20958083
H     -0.46899712     1.82317723    -1.09130009
H     -1.01443185     1.88124406     0.59327114
H      1.00233727    -0.83118955    -1.87519712
H      1.54607680    -2.62844352     0.35825068
H      3.11784208    -1.19116893     1.24334471
H      0.55855533    -0.67865373     2.27177436
H     -0.88673017    -2.74600522     0.72981265
H     -1.83436105    -1.31485129     1.23452413
      18
Molecule      14418 -1752.73623099   CC12C3CC1C(O)C23
C     -0.02228605     1.57436073    -0.04025539
C      0.03269523     0.08431808     0.04491452
C      0.00638326    -0.99025734    -1.01551800
C      1.27806510    -1.64849681    -0.48051404
C      0.94324638    -0.94560583     0.85917298
C     -0.36633443    -1.64057958     1.33160868
O     -0.86757953    -1.18995503     2.57222317
C     -1.03216680    -0.99888754     0.11810146
H      0.92838256     1.99382702    -0.39029474
H     -0.80137861     1.89100865    -0.74271252
H     -0.24628568     2.03609735     0.92916020
H     -0.31147500    -0.88438559    -2.04616185
H      1.34719271    -2.74294869    -0.46826653
H      2.17185918    -1.23371150    -0.95535025
H      1.71107386    -0.69885227     1.59073248
H     -0.34211112    -2.73344718     1.40518814
H     -1.02887920    -0.24253946     2.49337620
H     -2.09268874    -0.91434298    -0.08937179
      16
Molecule      14419 -1557.78598172   CC12C3OC1C(O)C23
C     -0.04344905     1.59067745    -0.09387641
C      0.01450277     0.10329825     0.00183734
C      0.07451818    -1.02489907    -0.96698628
O      1.20638247    -1.67598826    -0.37927538
C      0.88874965    -0.92882387     0.82415706
C     -0.43067185    -1.58653277     1.32743334
O     -0.96699897    -0.95563860     2.47301008
C     -1.05577959    -0.99293895     0.07710510
H      0.92495172     2.01302299    -0.38470317
H     -0.78084228     1.89849009    -0.84310707
H     -0.33784245     2.03496768     0.86283384
H     -0.07557992    -1.08727601    -2.03721240
H      1.74127550    -0.73997095     1.47613981
H     -0.40797206    -2.68042508     1.43213842
H     -0.46923720    -1.26480928     3.23717317
H     -2.10484321    -0.93403222    -0.18414992
      20
Molecule      14420 -1939.37825488   CC1C2C3CC1C23C
C     -0.00032429     1.60975980    -0.00755083
C      0.09615996     0.08889649    -0.00433135
C      0.81104520    -0.66627695    -1.12506018
C      2.29895883    -0.79854105    -0.73507107
C      2.48706937    -0.12917042     0.62253476
C      1.06841508    -0.66058741     0.96052352
C      1.26554482    -1.75410074    -0.18175699
C      1.13376885    -3.24041843    -0.20520654
H      0.96830142     2.08469335    -0.18581716
H     -0.68052981     1.95030727    -0.79654417
H     -0.39017198     1.98294204     0.94674669
H     -0.90493423    -0.34136213     0.12153494
H      0.50310032    -0.77976819    -2.15813945
H      3.04717348    -1.00645053    -1.49045740
H      3.25062938    -0.64692634     1.21065987
H      2.66421935     0.95068280     0.67677073
H      0.77870538    -0.85297767     1.99266986
H      0.11818133    -3.56259284     0.05469105
H      1.35721871    -3.63193508    -1.20405830
H      1.82299285    -3.72138662     0.49928451
      18
Molecule      14421 -1749.40039065   CC1C2C3CC1C23O
C      0.00416219     1.59729556    -0.01036189
C      0.09443651     0.07672632     0.01457947
C      0.79296325    -0.69506535    -1.10649944
C      2.30471825    -0.81741213    -0.73096120
C      2.49140736    -0.13146950     0.61945587
C      1.07657933    -0.65819437     0.98357126
C      1.26524583    -1.75697837    -0.16933489
O      1.06442019    -3.11029438    -0.23682548
H      0.97048368     2.06626765    -0.21490990
H     -0.68938729     1.92716005    -0.79206963
H     -0.36651625     1.98645183     0.94497729
H     -0.90528539    -0.34984217     0.15676957
H      0.48577438    -0.82128715    -2.13731870
H      3.03685895    -1.01149198    -1.50463225
H      3.26607193    -0.62836711     1.21145073
H      2.65569561     0.95041038     0.65262896
H      0.79713121    -0.83731889     2.02049757
H      1.79044453    -3.55169842     0.21869782
      18
Molecule      14422 -1747.20912758   CC1C2C3OC1C23C
C      0.04972864     1.60181572    -0.00215712
C      0.07398626     0.08129669    -0.01562667
C      0.78116454    -0.68379975    -1.13947767
C      2.24342885    -0.80972026    -0.66363965
O      2.37049297    -0.10652770     0.57248231
C      1.07125206    -0.66402018     0.92005567
C      1.22920586    -1.78941197    -0.18206986
C      1.10096834    -3.27661028    -0.19187974
H      1.06644201     1.99821469    -0.05475886
H     -0.51933970     1.99213190    -0.85291942
H     -0.42007572     1.98062074     0.91278752
H     -0.92712874    -0.33981295     0.13010082
H      0.49824163    -0.77631511    -2.18148509
H      3.10662245    -0.90070615    -1.31047584
H      0.92011028    -0.77063992     1.99324625
H      0.07772976    -3.59607204     0.03717830
H      1.35553619    -3.67642417    -1.17945878
H      1.77072301    -3.74286296     0.53943746
      16
Molecule      14423 -1557.66926496   CC1C2C3OC1C23O
C      0.04878880     1.58351899    -0.01109112
C      0.07191435     0.06324401     0.00161184
C      0.76454202    -0.71841853    -1.11910479
C      2.25389390    -0.82223688    -0.65707530
O      2.37347482    -0.11630917     0.57358924
C      1.07893140    -0.65964744     0.94531736
C      1.23225728    -1.79660930    -0.17280854
O      1.03537167    -3.14671257    -0.23433189
H      1.06305744     1.98016467    -0.09738487
H     -0.54251486     1.95846322    -0.85345232
H     -0.39715967     1.97784224     0.90902786
H     -0.92638008    -0.35668481     0.16506405
H      0.48956102    -0.81849766    -2.16167343
H      3.10240868    -0.88359341    -1.32515635
H      0.93632646    -0.74322378     2.02129949
H      1.74699240    -3.58292277     0.24936501
      19
Molecule      14424 -1816.38890899   CC1C2CC3N1C23C
C     -0.04447394     1.55826562     0.01251783
C      0.07733682     0.05091727    -0.12160465
C      0.78189737    -0.63135803    -1.31407511
C      2.21433127    -0.03918777    -1.29092126
C      2.34367903    -0.70492626     0.07611545
N      1.02166975    -0.65148322     0.81588509
C      1.27185996    -1.68345303    -0.23011033
C      1.11231607    -3.15415081    -0.05111608
H      0.91683926     2.06630181    -0.09631748
H     -0.73099866     1.95791958    -0.74229874
H     -0.44303567     1.81183984     1.00022434
H     -0.90343819    -0.41084287     0.04035351
H      0.27324633    -0.82898726    -2.25695015
H      2.85961582    -0.54098317    -2.01718473
H      2.33596042     1.04414307    -1.38588192
H      3.22180781    -0.82223937     0.69813540
H      0.05601386    -3.44642059    -0.05329349
H      1.61611820    -3.70997899    -0.84969021
H      1.54372549    -3.46200239     0.90643915
      19
Molecule      14425 -1814.79754498   CC1C2N3CC1C23C
C      0.06633890     1.63532978    -0.03036552
C      0.08329240     0.11233234     0.00748423
C      0.74357120    -0.71348907    -1.09786765
N      2.20877636    -0.94385892    -0.78384673
C      2.43031273    -0.26347326     0.53338738
C      1.01989342    -0.67267110     0.97737494
C      1.14534815    -1.78122726    -0.15282750
C      1.08768918    -3.27001679    -0.17114928
H      1.05803330     2.05950116    -0.20770478
H     -0.58834510     1.99043204    -0.83392391
H     -0.31488682     2.04681966     0.91115617
H     -0.93747627    -0.26504924     0.14072847
H      0.47512717    -0.79001940    -2.14447178
H      3.21800966    -0.80450535     1.06480470
H      2.69098159     0.79960108     0.48565043
H      0.74594797    -0.80907595     2.02295543
H      0.09064276    -3.63318017     0.10191161
H      1.32445169    -3.63962540    -1.17371288
H      1.80823817    -3.70839520     0.52862096
      19
Molecule      14426 -1808.66426743   CN1C2C3CC1C23C
C     -0.04496481     1.53416550     0.01312642
N      0.09572569     0.08469857     0.01641725
C      0.76536951    -0.56989062    -1.09974132
C      2.29965848    -0.61145285    -0.82876769
C      2.50427863     0.04526283     0.53251545
C      1.11184766    -0.55489687     0.89920133
C      1.34589172    -1.63965841    -0.23633913
C      1.27938152    -3.12971686    -0.25796331
H      0.87331582     2.08931900    -0.23435377
H     -0.81018064     1.81185577    -0.71995732
H     -0.39303757     1.86329328     0.99825060
H      0.34229524    -0.63137486    -2.09607543
H      3.01865465    -0.75853958    -1.62573683
H      3.29270833    -0.46042078     1.09677087
H      2.64430422     1.12900098     0.60591722
H      0.82041818    -0.72461791     1.93574622
H      0.29278656    -3.48996525     0.05477544
H      1.46702640    -3.50881303    -1.26857421
H      2.02668667    -3.57944851     0.40617259
      16
Molecule      14427 -1565.36441358   OC1C2C3CC1C23O
O     -0.11368397     1.46915042    -0.07008208
C     -0.01201796     0.06348794    -0.09299015
C     -1.32086604    -0.69792485    -0.11951480
C     -1.75310012    -0.83407393    -1.60656417
C     -0.69689665    -0.11119520    -2.44022537
C      0.34477240    -0.65977351    -1.43085147
C     -0.72938636    -1.76102365    -0.99859967
O     -0.66578998    -3.10809125    -0.76257169
H      0.77573168     1.83638990    -0.03851553
H      0.62545377    -0.30780581     0.72139012
H     -2.04170456    -0.82699000     0.67679885
H     -2.78993421    -1.03710049    -1.84184460
H     -0.58391433    -0.56227115    -3.43005618
H     -0.76086377     0.97745433    -2.52185506
H      1.38202622    -0.82862831    -1.71500922
H     -0.62320914    -3.56543701    -1.61013398
      15
Molecule      14428 -1439.05240505   OC1C2C3NC1C23O
O      0.03120481     1.42027882    -0.01476138
C      0.00681524     0.02679261    -0.02425030
C     -1.32093545    -0.73658445    -0.09545602
C     -1.66913217    -0.81414570    -1.60049562
N     -0.62381899    -0.01587470    -2.28238347
C      0.35955302    -0.68284033    -1.36176203
C     -0.71893193    -1.80312595    -0.97599864
O     -0.69069396    -3.15233000    -0.75182374
H     -0.32813567     1.67854146    -0.87707247
H      0.62328254    -0.33655509     0.80146110
H     -2.08772633    -0.85638011     0.65877483
H     -2.68977160    -0.89571818    -1.95065110
H     -0.49496259    -0.38543914    -3.22216839
H      1.38341736    -0.79060510    -1.71369250
H     -0.58564192    -3.60500579    -1.59663215
      14
Molecule      14429 -1374.84500867   OC1C2C3OC1C23O
O      0.02749841     1.42349488     0.00807160
C      0.00889959     0.02926404    -0.00542231
C     -1.32075807    -0.73178093    -0.07186663
C     -1.63321038    -0.79087036    -1.58915382
O     -0.60333373    -0.06099331    -2.26666712
C      0.34931678    -0.67271503    -1.34908723
C     -0.71520124    -1.79260746    -0.96836257
O     -0.68691115    -3.14552804    -0.79625325
H     -0.35992925     1.69428914    -0.83556766
H      0.63462671    -0.33544603     0.81236735
H     -2.09187285    -0.84418903     0.67873771
H     -2.62572160    -0.83446915    -2.01598766
H      1.35559506    -0.75257657    -1.75450596
H     -0.59217450    -3.56447568    -1.66007479
      18
Molecule      14430 -1775.83046197   CC12CC3=CCC1C23
C     -0.02869872     1.45722751    -0.06904706
C     -0.00372654    -0.05067721    -0.03839181
C      0.55672891    -0.89761780    -1.25048746
C     -0.24305790    -2.01333754    -0.57034955
C      0.42980303    -2.77432674     0.31630670
C      0.25911976    -2.19322859     1.71644537
C     -0.29512034    -0.80647565     1.33418244
C     -1.15844346    -0.99717778     0.13817128
H      0.96791663     1.87839136     0.10682768
H     -0.37531511     1.82120988    -1.04351365
H     -0.70031773     1.86238550     0.69457567
H      0.14248396    -0.47901371    -2.17666002
H      1.63482459    -1.05315187    -1.35950753
H      1.35220092    -3.28478628     0.05195234
H     -0.43060420    -2.70308920     2.40545143
H      1.24027669    -2.17590281     2.20705190
H     -0.59768014    -0.11673388     2.12061663
H     -2.22298074    -0.84469546     0.01064231
      15
Molecule      14431 -1459.63471564   CC12OC3=NCC1C23
C     -0.00569004     1.47068729    -0.13271862
C     -0.08096694    -0.01619689    -0.03440405
O      0.60987209    -0.76365595    -1.15651529
C     -0.01120892    -1.84241895    -0.52134579
N      0.64157450    -2.70003732     0.14422038
C      0.29249061    -2.27875944     1.54929472
C     -0.31110264    -0.86416059     1.34281326
C     -1.15422474    -0.99210009     0.11795997
H      1.02601811     1.81704925    -0.02402772
H     -0.38459247     1.80576814    -1.10295755
H     -0.60787843     1.92707920     0.65773470
H     -0.40953383    -2.93727568     2.08338816
H      1.24331319    -2.27944336     2.09057976
H     -0.62307446    -0.25935600     2.19192010
H     -2.21967626    -0.98690379    -0.07164112
      16
Molecule      14432 -1589.04348339   OC12CC3=CCC1C23
O     -0.08730917     1.32055196    -0.11142761
C      0.01292639    -0.05976066    -0.06218500
C      0.57508540    -0.90783614    -1.27404934
C     -0.22589206    -2.00687874    -0.57095370
C      0.43190752    -2.76270324     0.33106131
C      0.24516774    -2.18111755     1.73044757
C     -0.28970587    -0.79288362     1.33238214
C     -1.14246603    -0.97904770     0.12377465
H      0.75762358     1.69317345     0.16363766
H      0.15084371    -0.48693209    -2.19296820
H      1.65178778    -1.06835750    -1.38677571
H      1.33846719    -3.30783488     0.08282997
H     -0.45511719    -2.69292942     2.40734582
H      1.21915622    -2.16737472     2.23590788
H     -0.58549175    -0.07176430     2.09191284
H     -2.20353273    -0.82151089    -0.01956732
      18
Molecule      14433 -1822.36781922   CC12CC3C=CC1C23
C     -0.06942475     1.52257900    -0.00086774
C     -0.02633059     0.02211000    -0.03707529
C      0.72043652    -0.81002417    -1.07609016
C     -0.22858889    -2.02791297    -0.73370910
C      0.44362301    -2.81420020     0.37117096
C      0.45089136    -2.07289357     1.48406321
C     -0.31203031    -0.81451044     1.24598377
C     -1.14577272    -0.99522872     0.00321009
H      0.90340568     1.94073818     0.28483914
H     -0.33315065     1.93889677    -0.98037318
H     -0.80835761     1.88288955     0.72301967
H      0.50896332    -0.42555465    -2.07821268
H      1.79882132    -0.96890077    -0.96286273
H     -0.61951858    -2.59132444    -1.57953722
H      0.97427329    -3.74464578     0.20992666
H      0.95805299    -2.30233932     2.41307412
H     -0.70975508    -0.23515286     2.07203681
H     -2.22184547    -0.87936313    -0.06332803
      17
Molecule      14434 -1701.40344638   CC12CC3C=CC1N23
C     -0.08879757     1.51870954     0.04881831
C      0.03933368     0.02495633    -0.02143764
C     -0.21123304    -0.80517272    -1.27314297
C     -0.66813749    -1.94370742    -0.30256532
C      0.52833210    -2.79917781     0.03302955
C      1.34558417    -2.07210884     0.79604966
C      0.67800028    -0.77539804     1.09266844
N     -0.77776506    -0.91469573     0.83336647
H      0.75407600     2.00455427    -0.45672835
H     -1.01234330     1.85923164    -0.43219982
H     -0.10300805     1.86218990     1.08755686
H     -1.05989674    -0.39294474    -1.82476250
H      0.61254554    -1.00956385    -1.96393622
H     -1.60232468    -2.45599754    -0.52837152
H      0.72743012    -3.76630558    -0.41075583
H      2.33636399    -2.33397707     1.14326917
H      0.93214183    -0.21977931     1.99097046
      16
Molecule      14435 -1632.41317283   CC12OC3C=CC1C23
C     -0.01248126     1.46876722    -0.06036577
C     -0.06976063    -0.02156269    -0.02926618
O      0.76756222    -0.73284625    -0.91331202
C     -0.10150056    -1.93695721    -0.73480235
C      0.57561715    -2.75292088     0.33517528
C      0.47380063    -2.06994836     1.48590377
C     -0.36551944    -0.86789043     1.28251771
C     -1.14641697    -1.04796534    -0.00406455
H      0.99436723     1.81535873     0.19617706
H     -0.25901018     1.84925075    -1.05699788
H     -0.71528837     1.89619851     0.66033048
H     -0.32525084    -2.39043383    -1.69862752
H      1.20070456    -3.61368441     0.13919861
H      0.99286309    -2.29028977     2.41074933
H     -0.80606507    -0.31742413     2.10514856
H     -2.22239490    -1.01166131    -0.12130315
      16
Molecule      14436 -1634.62828126   OC12CC3C=CC1C23
O     -0.10808554     1.39452438    -0.06332056
C     -0.00052995     0.01653850    -0.05861809
C      0.75085276    -0.81188725    -1.09482657
C     -0.21385292    -2.01404718    -0.73729745
C      0.43716458    -2.80359277     0.38107752
C      0.44148317    -2.06023787     1.49192226
C     -0.29909430    -0.79070976     1.23904261
C     -1.13094058    -0.96768210    -0.01359852
H      0.64988339     1.75982094     0.40635544
H      0.53327701    -0.42224709    -2.09226320
H      1.82744104    -0.97991346    -0.98141224
H     -0.61023182    -2.57736265    -1.58035435
H      0.94544370    -3.74811715     0.23183972
H      0.93021612    -2.29693329     2.42890665
H     -0.69441942    -0.18075814     2.04340488
H     -2.20290537    -0.83516523    -0.09248009
      14
Molecule      14437 -1389.13528181   OC12CN3C=NC1C23
O     -0.08228286     1.39428841    -0.04811064
C      0.01002190     0.02105825    -0.05884004
C      0.70999339    -0.82990977    -1.10040927
N     -0.25498464    -1.98282038    -0.75661363
C      0.42756160    -2.64947055     0.33956939
N      0.46030826    -2.04004364     1.45536301
C     -0.29398523    -0.82061967     1.21500590
C     -1.11721164    -0.97020264    -0.02430083
H      0.63447431     1.74886279     0.48963575
H      0.50307059    -0.48545071    -2.11510782
H      1.77333457    -1.07197590    -0.99121191
H      0.93698382    -3.58723004     0.14352255
H     -0.64960803    -0.26058307     2.07039421
H     -2.18838133    -0.90766918    -0.16918568
      20
Molecule      14438 -1960.37095666   CC12CC3CCC1C23
C     -0.05136289     1.51581009     0.02817708
C      0.01879469     0.01587188    -0.01063726
C      0.83473537    -0.79675213    -1.02178352
C     -0.15989279    -1.98644643    -0.82271344
C      0.36547809    -2.97065569     0.23143465
C      0.56092906    -2.08492795     1.49373101
C     -0.29164366    -0.84720494     1.20720543
C     -1.09980759    -1.01680000    -0.05296478
H      0.89233181     1.95153469     0.37943497
H     -0.25570521     1.92990384    -0.96649572
H     -0.84370005     1.86061396     0.70137679
H      0.75322529    -0.36511118    -2.02407226
H      1.89436683    -0.98440977    -0.80637352
H     -0.53346428    -2.45124438    -1.73536096
H     -0.38160223    -3.74947847     0.42342650
H      1.28828186    -3.46876107    -0.08435718
H      0.22331961    -2.59359684     2.40200262
H      1.61422254    -1.82640979     1.64955220
H     -0.74106243    -0.31121038     2.03696298
H     -2.17211293    -0.89888387    -0.14500052
      18
Molecule      14439 -1769.22655232   CC12CC3COC1C23
C     -0.04953918     1.52685321     0.02096478
C      0.02724610     0.02816800    -0.01360070
C      0.84559433    -0.80050606    -1.00872842
C     -0.13040700    -1.99791457    -0.77182494
C      0.39270059    -2.87311793     0.36534070
O      0.54518849    -1.96604111     1.46625312
C     -0.27673297    -0.85083463     1.18799067
C     -1.09830206    -1.02416500    -0.04194459
H      0.90990042     1.96423750     0.32260146
H     -0.30707330     1.93664666    -0.96295576
H     -0.80799501     1.87155530     0.73217292
H      0.75449873    -0.40103475    -2.02286562
H      1.90455747    -0.96907683    -0.78042716
H     -0.48212084    -2.53946319    -1.64893924
H     -0.31781298    -3.67341565     0.62454222
H      1.36900456    -3.32216924     0.15386810
H     -0.67768173    -0.38028488     2.07850719
H     -2.17376407    -0.93976351    -0.13213691
      18
Molecule      14440 -1770.88819740   CC12CC3OCC1C23
C     -0.04590269     1.51233149     0.02150950
C      0.03294829     0.01349496    -0.01436607
C      0.85366081    -0.80669845    -1.01872256
C     -0.11784801    -2.00233319    -0.75767033
O      0.38894545    -2.89064082     0.22755118
C      0.54328163    -2.12264758     1.42709352
C     -0.27085282    -0.85334796     1.20252990
C     -1.08546228    -1.02552373    -0.04759549
H      0.89909797     1.95211418     0.36271530
H     -0.26020718     1.92093238    -0.97288610
H     -0.83377028     1.85524950     0.70066543
H      0.74158441    -0.40869419    -2.03237015
H      1.91547861    -0.98844171    -0.81804870
H     -0.45289313    -2.58780046    -1.61244941
H      0.15966337    -2.70940342     2.27021458
H      1.60679927    -1.91628228     1.61168738
H     -0.71112553    -0.34944151     2.05545677
H     -2.16020215    -0.93381326    -0.13198922
      18
Molecule      14441 -1771.81628390   CC12OC3CCC1C23
C     -0.01204034     1.46817630    -0.04729685
C     -0.03319767    -0.02273358     0.01816163
O      0.83309107    -0.73928607    -0.87471184
C     -0.08038573    -1.88753311    -0.81313410
C      0.51229609    -2.89578969     0.16491221
C      0.61535958    -2.07437112     1.48258886
C     -0.30585151    -0.87495930     1.24762707
C     -1.11596824    -1.05808885    -0.02756072
H      0.96959141     1.85340362     0.25075226
H     -0.22025810     1.81631410    -1.06400264
H     -0.76204481     1.89113639     0.62751168
H     -0.33047080    -2.25259563    -1.81082873
H     -0.16431205    -3.75135666     0.27751157
H      1.48043480    -3.27049965    -0.17894580
H      0.29020516    -2.65541295     2.35034472
H      1.64501520    -1.75549956     1.66922715
H     -0.77272282    -0.37187559     2.08780156
H     -2.18916593    -1.00555327    -0.14822275
      16
Molecule      14442 -1577.51550694   CC12OC3COC1C23
C     -0.00273118     1.47945076    -0.05434868
C     -0.01856521    -0.00969158     0.01566201
O      0.83507889    -0.73670904    -0.87820035
C     -0.05124530    -1.89371310    -0.76487765
C      0.54984283    -2.79651210     0.30190322
O      0.56346170    -1.97563623     1.47800421
C     -0.29188622    -0.88392349     1.23321011
C     -1.11246573    -1.05974543    -0.01357681
H      0.99382351     1.86148572     0.19242280
H     -0.26545946     1.82824092    -1.05826546
H     -0.71619504     1.90289472     0.65887861
H     -0.27974576    -2.34608350    -1.73034382
H     -0.05513255    -3.70192045     0.46600217
H      1.57768478    -3.08362786     0.06146299
H     -0.70340957    -0.44231702     2.13319667
H     -2.18671055    -1.03962920    -0.13851372
      18
Molecule      14443 -1772.97717642   OC12CC3CCC1C23
O     -0.08333178     1.38718280    -0.03544397
C      0.03986995     0.00782753    -0.03458838
C      0.86325006    -0.79624336    -1.03859518
C     -0.14636738    -1.97764097    -0.82579779
C      0.36139914    -2.95983013     0.23973529
C      0.54246433    -2.07461832     1.50514550
C     -0.28567830    -0.82641296     1.19861909
C     -1.08768543    -0.99379328    -0.07482545
H      0.62320074     1.75437939     0.50712966
H      0.77176353    -0.36487805    -2.03882522
H      1.92177546    -0.98765815    -0.82266190
H     -0.51865973    -2.44405627    -1.73768601
H     -0.39061042    -3.73580068     0.42204669
H      1.28625155    -3.46220185    -0.06183403
H      0.17922403    -2.57719485     2.40685585
H      1.59655562    -1.83259178     1.68178231
H     -0.73740476    -0.25755655     2.00436991
H     -2.15622156    -0.86242824    -0.17713963
      16
Molecule      14444 -1581.63887166   OC12CC3COC1C23
O     -0.07940034     1.39788673    -0.05253729
C      0.05203786     0.02202132    -0.04008961
C      0.87364306    -0.80346390    -1.02894940
C     -0.11998203    -1.98759182    -0.77311064
C      0.38619143    -2.85977488     0.37527066
O      0.52731705    -1.95193400     1.47764297
C     -0.27097149    -0.82606898     1.17964074
C     -1.08557084    -0.99658595    -0.06205169
H      0.62651716     1.77455561     0.48498319
H      0.77155025    -0.40591653    -2.04166690
H      1.93176594    -0.97934955    -0.80357781
H     -0.47619984    -2.53163625    -1.64649998
H     -0.33061291    -3.65608938     0.62661695
H      1.36301237    -3.31341746     0.17768709
H     -0.67511169    -0.32474450     2.05136168
H     -2.15753791    -0.89641904    -0.16328827
      16
Molecule      14445 -1583.09218359   OC12CC3OCC1C23
O     -0.07728359     1.38025604    -0.04703096
C      0.05899809     0.00543862    -0.04121830
C      0.88611318    -0.81029324    -1.03730624
C     -0.10313382    -1.99370886    -0.76024189
O      0.38634575    -2.87791315     0.23698803
C      0.52328351    -2.11251845     1.43980334
C     -0.26361736    -0.83132808     1.19365934
C     -1.06991620    -1.00027132    -0.07055093
H      0.66017591     1.76181820     0.44205329
H      0.76693015    -0.41348095    -2.04941072
H      1.94586285    -0.99924596    -0.83414659
H     -0.43878471    -2.58190342    -1.61225643
H      0.10941673    -2.69183817     2.27378003
H      1.58582552    -1.92533306     1.64932032
H     -0.70628944    -0.29200135     2.02268638
H     -2.14078476    -0.89238871    -0.16944504
      17
Molecule      14446 -1642.03665805   OC12CN3CCC1C23
O     -0.11489900     1.39352916    -0.03291125
C      0.04769377     0.02171946    -0.02132390
C      0.85328015    -0.79647301    -1.02027906
N     -0.13409512    -1.93093607    -0.85160035
C      0.38031988    -2.88582905     0.15228095
C      0.58796720    -2.07766562     1.47079263
C     -0.26221082    -0.83981562     1.20798280
C     -1.03146325    -1.01828332    -0.08089840
H      0.56992992     1.78549179     0.52009331
H      0.79571399    -0.39016590    -2.03423192
H      1.89545005    -1.04713607    -0.78599703
H     -0.37451083    -3.66573810     0.29703149
H      1.29192155    -3.36379857    -0.21681148
H      0.23881910    -2.62585391     2.35144878
H      1.64241833    -1.83393371     1.63964562
H     -0.73895174    -0.30147793     2.01984269
H     -2.10195577    -0.97502918    -0.23202807
      18
Molecule      14447 -1806.91665356   CC12CC3C1C=CC23
C      0.00414361     1.50534632    -0.02810390
C      0.01750180     0.00199565    -0.03218036
C      0.55920033    -0.95152950    -1.12696598
C      0.02709692    -1.89008600    -0.02255897
C      0.62930153    -0.94822377     1.08065942
C     -0.34416300    -0.94672185     2.24625884
C     -1.54496863    -0.95587508     1.66000203
C     -1.22457287    -0.96223871     0.17556285
H      1.02042061     1.90871724    -0.09859067
H     -0.56990251     1.89668775    -0.87534489
H     -0.44948922     1.88325340     0.89482003
H      0.02260235    -0.95781813    -2.08104285
H      1.64151693    -0.94559826    -1.29065858
H      0.02718562    -2.98315906    -0.00581967
H      1.70634951    -0.94214438     1.25762923
H     -0.08998582    -0.93459517     3.29692200
H     -2.52983142    -0.95318288     2.10574197
H     -2.02652872    -0.97036242    -0.56483440
      17
Molecule      14448 -1674.66401289   CC12CN3C1C=CC23
C      0.00434277     1.54607029    -0.03617667
C      0.01237993     0.03974312    -0.02374065
C      0.52112589    -0.96025296    -1.07180362
N      0.01521264    -1.91595973     0.00838079
C      0.62017894    -0.93130052     1.05276982
C     -0.31669000    -0.98801032     2.23880428
C     -1.52211963    -0.99919707     1.66433533
C     -1.19178440    -0.94811371     0.18924877
H      1.02135464     1.94446047    -0.11981427
H     -0.57625406     1.92964904    -0.88222386
H     -0.43966134     1.93502319     0.88669039
H     -0.02512039    -1.04007304    -2.01706900
H      1.60047532    -1.02500589    -1.24237282
H      1.70001476    -1.00468271     1.19329760
H     -0.03925240    -1.03388818     3.28192744
H     -2.50629978    -1.05678385     2.10621238
H     -1.97981709    -1.03883214    -0.56038604
      16
Molecule      14449 -1613.38708573   CC12OC3C1C=CC23
C      0.04420457     1.48026220    -0.11378210
C     -0.00784864    -0.00750420     0.01732874
O      0.55054704    -0.83474434    -1.06655507
C      0.05896034    -1.79914326    -0.07983406
C      0.61808946    -0.95815168     1.11531707
C     -0.37988205    -1.05743367     2.24856609
C     -1.57331722    -1.06908077     1.64261518
C     -1.24877192    -0.97636185     0.16744401
H      1.08044728     1.82121269    -0.20015069
H     -0.50259273     1.80574631    -1.00405091
H     -0.40761963     1.94703782     0.76697136
H      0.18106932    -2.86243349    -0.29990400
H      1.69252081    -0.92906617     1.29048322
H     -0.14978679    -1.10104653     3.30407484
H     -2.56048108    -1.12457165     2.08007711
H     -2.02450585    -0.96532463    -0.59678558
      16
Molecule      14450 -1622.06114912   OC12CC3C1C=CC23
O     -0.04237309     1.37368724     0.05635954
C      0.03883991    -0.00017660     0.02096958
C      0.73857333    -0.94879773     1.02572301
C      0.04232602    -1.86788581    -0.00177584
C     -1.22391277    -0.93105149    -0.01428131
C     -1.75141495    -0.92704457    -1.43667028
C     -0.64893104    -0.93570609    -2.19158930
C      0.48564748    -0.94078600    -1.18869080
H      0.84290155     1.73181627     0.18329808
H      1.83317985    -0.95194234     1.02393264
H      0.34315298    -0.95902631     2.04534444
H      0.02825822    -2.95715705    -0.01870256
H     -1.90569007    -0.93674275     0.83685862
H     -2.79039212    -0.90926256    -1.73311110
H     -0.55251663    -0.91969328    -3.26797891
H      1.52626792    -0.94892632    -1.51686367
      15
Molecule      14451 -1491.49901896   OC12CN3C1C=CC23
O     -0.03693096     1.41411158     0.06745977
C      0.03729923     0.03793295     0.01841841
C      0.71237406    -0.95858409     0.97121410
N      0.02149096    -1.88471717    -0.02504663
C     -1.19733887    -0.90956636    -0.00447852
C     -1.75791244    -0.95772222    -1.40549128
C     -0.66323800    -0.96949874    -2.17023353
C      0.45933493    -0.92402571    -1.16475974
H      0.84788372     1.76982839     0.20611404
H      1.80353691    -1.03778157     0.95445102
H      0.32376100    -1.04262203     1.98984301
H     -1.84811281    -0.99667280     0.86587974
H     -2.80205427    -0.99453825    -1.67902971
H     -0.56445300    -1.01144242    -3.24508052
H      1.50052970    -1.01692968    -1.47634144
      20
Molecule      14452 -1951.12209460   CC12CC3C1CCC23
C      0.01135413     1.51254404    -0.04072409
C      0.01898347     0.00612342    -0.03465706
C      0.60751315    -0.94665063    -1.10701096
C      0.02581812    -1.87971241    -0.02206043
C      0.60004815    -0.93605538     1.08010717
C     -0.34518814    -0.93014460     2.28203469
C     -1.71368032    -0.94005061     1.53979140
C     -1.22167449    -0.94925810     0.09204102
H      1.03117443     1.91259273    -0.07020687
H     -0.52437818     1.90131348    -0.91410290
H     -0.47727154     1.91398726     0.85459501
H      0.11160707    -0.95433378    -2.08315728
H      1.69618673    -0.94285257    -1.22371202
H      0.02584775    -2.97148987    -0.00752362
H      1.67804284    -0.93029264     1.25941378
H     -0.20578874    -1.80653191     2.92322346
H     -0.21131156    -0.04341961     2.91059000
H     -2.31732117    -1.82180326     1.77799074
H     -2.32341745    -0.05869546     1.76500438
H     -1.95987954    -0.95665944    -0.71372253
      18
Molecule      14453 -1762.00580086   CC12CC3C1COC23
C      0.00298804     1.51251915    -0.02920596
C      0.01973451     0.00830775    -0.03843692
C      0.57631849    -0.95265138    -1.11810572
C      0.02715657    -1.89720683    -0.02723658
C      0.60498163    -0.94589806     1.07247714
C     -0.39680209    -0.94203281     2.21901885
O     -1.63843524    -0.94101389     1.49055000
C     -1.19574312    -0.95545712     0.14541639
H      1.01841000     1.92412827    -0.02702674
H     -0.51470565     1.90492106    -0.91143314
H     -0.51771819     1.89094127     0.85709441
H      0.06225480    -0.95945697    -2.08471648
H      1.66098865    -0.95000134    -1.25620871
H      0.02778412    -2.98728637    -0.01065160
H      1.67355318    -0.94067717     1.29178410
H     -0.33574525    -1.83232211     2.85759487
H     -0.33243855    -0.04971320     2.85468933
H     -2.04092266    -0.96255622    -0.54280524
      19
Molecule      14454 -1819.78436273   CC12CN3C1CCC23
C      0.01565833     1.55802294    -0.05528373
C      0.01247115     0.04907455    -0.02458523
C      0.56485966    -0.95575486    -1.04760080
N      0.00732684    -1.90065289     0.01700904
C      0.58706889    -0.91509339     1.05785357
C     -0.32223335    -0.97597643     2.27778872
C     -1.69442809    -0.98791507     1.54857523
C     -1.19297960    -0.93057649     0.11189839
H      1.03805693     1.94958503    -0.09946814
H     -0.52510465     1.93598823    -0.93009201
H     -0.46281501     1.97453323     0.83834413
H      0.06017817    -1.04061598    -2.01561898
H      1.65059867    -1.02678032    -1.17044102
H      1.66771379    -0.98919990     1.20220488
H     -0.14776359    -1.88104747     2.86599972
H     -0.18814247    -0.11320027     2.93724948
H     -2.26722838    -1.89949068     1.73966549
H     -2.32767733    -0.13181853     1.80026022
H     -1.91619573    -1.02037295    -0.70236046
      18
Molecule      14455 -1757.38231110   CC12OC3C1CCC23
C      0.06248521     1.48772061    -0.12825824
C     -0.00445107    -0.00120056     0.00904026
O      0.59969741    -0.83408735    -1.05018014
C      0.05594988    -1.78685692    -0.07544976
C      0.58560177    -0.93956221     1.11405927
C     -0.38538615    -1.02775874     2.28565372
C     -1.74636065    -1.03738846     1.51698315
C     -1.24526970    -0.95255946     0.07999324
H      1.10303127     1.82444323    -0.16897590
H     -0.44212673     1.81318445    -1.04325468
H     -0.42376829     1.97218258     0.72487205
H      0.17932223    -2.85084898    -0.28050483
H      1.66134695    -0.91158940     1.28754578
H     -0.23464952    -1.93322261     2.88163568
H     -0.29317752    -0.17425290     2.96476592
H     -2.32487577    -1.94798495     1.70113807
H     -2.38466370    -0.18902031     1.78346241
H     -1.94949843    -0.93723841    -0.75183300
      16
Molecule      14456 -1566.59684218   CC12OC3C1COC23
C      0.05233768     1.48670801    -0.11422038
C     -0.00759710    -0.00133327     0.01135666
O      0.55435930    -0.83695902    -1.06304454
C      0.06605096    -1.80730286    -0.08293516
C      0.59235331    -0.95228201     1.10756435
C     -0.43397572    -1.05235956     2.22260555
O     -1.67177006    -1.05635667     1.47123648
C     -1.22540561    -0.97357186     0.14216348
H      1.08905740     1.83633151    -0.14146950
H     -0.44744530     1.81291568    -1.03146245
H     -0.45127754     1.95572802     0.73700796
H      0.20283110    -2.86726414    -0.29261443
H      1.65744915    -0.92171019     1.33044995
H     -0.35628306    -1.97466139     2.81053902
H     -0.42061168    -0.19706679     2.90884013
H     -2.04337388    -0.97029385    -0.57517108
      18
Molecule      14457 -1766.66066610   OC12CC3C1CCC23
O     -0.05642582     1.37203989     0.04624855
C      0.04134021    -0.00940694     0.03413934
C      0.69209592    -0.95711682     1.07218788
C      0.04354120    -1.86897564     0.00178229
C     -1.20676892    -0.93063770    -0.03332451
C     -1.77596522    -0.89674516    -1.45174061
C     -0.45186978    -0.89015581    -2.27116503
C      0.56272680    -0.92704540    -1.12886673
H      0.83235512     1.74179142     0.01043630
H      1.78559619    -0.96389009     1.12438401
H      0.24618062    -0.97366915     2.07065083
H      0.03592580    -2.95712228    -0.02057159
H     -1.89354453    -0.93988216     0.81532486
H     -2.40148275    -1.76882704    -1.66640262
H     -2.38207477    -0.00293618    -1.62609727
H     -0.36130004    -1.75393185    -2.93731085
H     -0.34336872     0.01086029    -2.88292389
H      1.63003894    -0.92980652    -1.36387127
      16
Molecule      14458 -1576.75998554   OC12CC3C1COC23
O      0.11316748     1.36207915     0.15272595
C      0.06430048    -0.01352601     0.06580992
C      0.69617572    -0.98533942     1.07027899
C      0.02563677    -1.89350928     0.00680049
C     -1.21242999    -0.94003349    -0.02806869
C     -1.68095417    -0.87878916    -1.47478584
O     -0.41797502    -0.85589768    -2.17072683
C      0.51789256    -0.92888097    -1.10818795
H     -0.09598327     1.72550874    -0.71548953
H      1.78866690    -1.00296943     1.11779498
H      0.25536539    -1.00665269     2.06934779
H      0.00590520    -2.97968426    -0.03015342
H     -1.94197122    -0.95238531     0.78116112
H     -2.26482270    -1.75253451    -1.78929793
H     -2.25642237     0.02682201    -1.70825183
H      1.54059246    -0.93947034    -1.48323612
      17
Molecule      14459 -1636.94128116   OC12CN3C1CCC23
O     -0.04331013     1.41900969     0.06347038
C      0.04057963     0.03493077     0.02688686
C      0.66623118    -0.96660066     1.01101830
N      0.02010059    -1.87894742    -0.03134717
C     -1.18182216    -0.90207294    -0.03018066
C     -1.78264003    -0.93509912    -1.42757788
C     -0.46848956    -0.93524794    -2.25772843
C      0.53396985    -0.90667670    -1.11388130
H      0.84816257     1.78396300     0.03554924
H      1.75636916    -1.05391703     1.04869465
H      0.22581950    -1.05947282     2.00753709
H     -1.83899290    -0.99228411     0.83643545
H     -2.38375583    -1.83416733    -1.58651050
H     -2.41284390    -0.06241376    -1.61860153
H     -0.35661830    -1.83035091    -2.87528244
H     -0.36955601    -0.05904927    -2.90476266
H      1.60011099    -0.99652441    -1.33379546
      20
Molecule      14460 -1980.19523580   CC12CC3CC1C2C3
C     -0.02538428     1.49069019     0.03079595
C      0.01489238    -0.01186849    -0.03044421
C      0.23822948    -0.76774338    -1.34180584
C      0.17582685    -2.20050032    -0.76462519
C      1.20862699    -2.11698769     0.38571352
C      0.63010641    -0.87598633     1.05837453
C     -0.87213702    -0.90652818     0.82012951
C     -1.16456629    -2.16524311     0.00934699
H      0.91661368     1.93048758    -0.31832898
H     -0.83004512     1.89494598    -0.59511846
H     -0.19464117     1.84324593     1.05361153
H     -0.54840985    -0.57380803    -2.08034811
H      1.20637684    -0.53812785    -1.80205014
H      0.30497513    -3.01768382    -1.47421643
H      1.19342388    -3.00200665     1.03120945
H      2.23178745    -1.97061046     0.02280557
H      1.05523486    -0.43871777     1.95311324
H     -1.57013451    -0.49209599     1.53674715
H     -2.03028340    -2.05727550    -0.65311982
H     -1.31466118    -3.05300412     0.63345194
      18
Molecule      14461 -1789.07969690   CC12CC3CC1C2O3
C     -0.01715162     1.49451620     0.03085622
C      0.01931685    -0.00624117    -0.04080254
C      0.18646200    -0.78085212    -1.34734680
C      0.05157667    -2.18405836    -0.71759669
C      1.13767940    -2.16285395     0.38258796
C      0.62778297    -0.89484697     1.05536553
C     -0.86208889    -0.91560933     0.78659241
O     -1.16886993    -2.07619551     0.03603337
H      0.93396265     1.93643782    -0.28893927
H     -0.80619856     1.90427024    -0.61045738
H     -0.20992601     1.83878331     1.05264086
H     -0.61357297    -0.57241515    -2.06439320
H      1.15629119    -0.62384753    -1.82951380
H      0.00213223    -3.04656216    -1.37883539
H      1.08362059    -3.04288832     1.02970753
H      2.14822462    -2.07241372    -0.02589312
H      1.05285159    -0.48404114     1.96166860
H     -1.63822680    -0.59643959     1.46832897
      19
Molecule      14462 -1856.72898272   CC12CC3CC1N2C3
C     -0.07756574     1.47556662     0.02568922
C      0.07239124    -0.01780477    -0.02724963
C      0.27651133    -0.77514488    -1.34075178
C      0.21272645    -2.19657648    -0.74490724
C      1.26067173    -2.10934879     0.38660702
C      0.68684520    -0.85889841     1.04317934
N     -0.79263066    -0.84811701     0.85777463
C     -1.08249236    -2.07767893     0.07998199
H      0.81899850     1.97423420    -0.35970149
H     -0.93044512     1.80602135    -0.57828570
H     -0.24438042     1.81228383     1.05214884
H     -0.51748648    -0.57859158    -2.06960218
H      1.24046034    -0.54626790    -1.80738176
H      0.29705272    -3.03352217    -1.43641637
H      1.25388806    -2.98327609     1.04607414
H      2.28039739    -1.95914280     0.01727705
H      1.06681745    -0.45333048     1.97368414
H     -1.97904409    -1.93160865    -0.53044837
H     -1.25107256    -2.92011207     0.75827112
      16
Molecule      14463 -1600.03305672   CC12CC3OC1C2O3
C     -0.02360736     1.49866646     0.02922806
C      0.01980021    -0.00080330    -0.04641420
C      0.25950733    -0.79373052    -1.32806641
C      0.16619875    -2.16885673    -0.63472695
O      1.12619787    -2.07160980     0.41271337
C      0.61709840    -0.90389474     1.03205152
C     -0.87169234    -0.93389202     0.77212985
O     -1.09483843    -2.11639080     0.02498860
H      0.92394195     1.94141471    -0.29776403
H     -0.82089971     1.90626814    -0.60242414
H     -0.20932902     1.83917956     1.05360334
H     -0.52408302    -0.65574258    -2.07673224
H      1.24430597    -0.62009405    -1.76803906
H      0.28292311    -3.09095174    -1.19686627
H      1.12494986    -0.59534113     1.93405083
H     -1.66669143    -0.65158593     1.44666734
      18
Molecule      14464 -1791.60667754   CC12OC3CC1C2C3
C     -0.01385025     1.46506936    -0.03779845
C      0.00578805    -0.02849218     0.02094720
O      0.21404894    -0.67547105    -1.22929888
C      0.17351353    -2.04576758    -0.80201069
C      1.21756532    -2.07888975     0.33664068
C      0.63214091    -0.89331328     1.09407800
C     -0.88546276    -0.92256724     0.85649490
C     -1.16652649    -2.12475534    -0.03668633
H      0.93570769     1.85324114    -0.42067048
H     -0.81549411     1.81952038    -0.69404706
H     -0.17755089     1.88345158     0.95925812
H      0.31970238    -2.70583503    -1.65447636
H      1.20109135    -3.01718935     0.89871303
H      2.23055469    -1.89238144    -0.03094419
H      1.07187591    -0.47957062     1.99174355
H     -1.59363799    -0.53096535     1.57447078
H     -2.02499072    -1.97420524    -0.69731399
H     -1.28740025    -3.06508103     0.50900212
      16
Molecule      14465 -1602.88132220   CC12OC3CC1C2O3
C     -0.00570876     1.47157773    -0.04383717
C      0.00954089    -0.01995042     0.01753058
O      0.17384047    -0.69135323    -1.22700217
C      0.05980419    -2.02883391    -0.76013785
C      1.15257861    -2.11898486     0.32778528
C      0.62982324    -0.91292014     1.09334385
C     -0.87501654    -0.93905436     0.82575890
O     -1.15164976    -2.04736227    -0.01122740
H      0.95492063     1.86121123    -0.39607998
H     -0.78903221     1.82184308    -0.72326806
H     -0.19881818     1.88954186     0.94826219
H      0.02970607    -2.73876968    -1.58183086
H      1.09913781    -3.05427372     0.88906036
H      2.15330201    -1.97620097    -0.08511436
H      1.06567876    -0.52891320     2.00465214
H     -1.66744459    -0.66005955     1.50453973
      18
Molecule      14466 -1791.10341494   OC12CC3CC1C2C3
O     -0.07419783     1.36200041     0.05937449
C      0.04106063    -0.02122377     0.04234070
C      1.08545435    -0.77371847     0.86365967
C      0.61815737    -2.19974943     0.48355245
C     -0.89376891    -2.13283141     0.82198501
C     -1.20213528    -0.87399512     0.01996708
C     -0.25634089    -0.87315051    -1.18191126
C      0.60187986    -2.12789607    -1.06567434
H      0.67163995     1.73011864    -0.42697877
H      2.11338047    -0.56500311     0.54347647
H      1.00293840    -0.56616328     1.93556627
H      1.17752316    -3.02555240     0.92237645
H     -1.44357078    -3.01301566     0.47179580
H     -1.07827282    -2.01245986     1.89479402
H     -2.18124400    -0.41798806    -0.03765230
H     -0.54728484    -0.42223748    -2.12164170
H      1.60450080    -2.00424937    -1.49007701
H      0.14172179    -3.01106906    -1.52232988
      16
Molecule      14467 -1599.09681259   OC12CC3CC1C2O3
O     -0.07409257     1.36546861     0.07655413
C      0.04978141    -0.01397187     0.05274839
C      1.11810838    -0.78858645     0.82295345
C      0.63957090    -2.17938477     0.35382117
C     -0.85458117    -2.17584829     0.75978963
C     -1.19576809    -0.89093327     0.01666953
C     -0.22873568    -0.88056196    -1.15700815
O      0.58386158    -2.03717522    -1.07993486
H      0.66194300     1.74216221    -0.41893236
H      2.13408182    -0.56481485     0.48211493
H      1.05435641    -0.65566853     1.90617686
H      1.24322474    -3.04655449     0.61254658
H     -1.38690179    -3.04964370     0.37455262
H     -0.99469804    -2.10973027     1.84215999
H     -2.18586774    -0.46198024    -0.05036587
H     -0.45084538    -0.52760683    -2.15409368
      14
Molecule      14468 -1408.92755797   OC12CC3OC1C2O3
O     -0.06908209     1.36907385     0.07447540
C      0.05809280    -0.00646537     0.05995538
C      1.06820121    -0.80678494     0.87852921
C      0.51079073    -2.16755072     0.41244318
O     -0.87480515    -2.08458178     0.73722652
C     -1.16964156    -0.89883931     0.02347316
C     -0.21352897    -0.89559015    -1.15558779
O      0.55554541    -2.07610586    -1.01190584
H      0.66558010     1.74769171    -0.42196918
H      2.10487066    -0.65806030     0.56679207
H      0.96047013    -0.65903579     1.95465424
H      0.94599803    -3.09924183     0.76236360
H     -2.19909766    -0.57407545     0.03124869
H     -0.42468529    -0.57893945    -2.16619374
      20
Molecule      14469 -1942.21899025   CC12C3CC1(C)CC23
C     -0.07475448     1.56314673    -0.09267015
C     -0.00283094     0.07459984    -0.00556766
C      0.31315558    -1.00285700    -1.01565271
C      1.37094596    -1.63091894    -0.11603617
C      0.64021432    -0.92974388     1.06681875
C      1.37430105    -0.55612468     2.32746721
C     -0.73374229    -1.66074632     1.11831038
C     -1.01597567    -1.02149940    -0.23607104
H      0.92233710     2.01819947    -0.13105476
H     -0.61068490     1.87046578    -0.99789420
H     -0.60318359     1.99688127     0.76486863
H      0.31841467    -0.91022615    -2.09496174
H      1.45953022    -2.72396598    -0.07558372
H      2.35817899    -1.19221511    -0.29325001
H      2.26561401     0.04377446     2.11161294
H      0.73818648     0.02140355     3.00770885
H      1.70326831    -1.45373161     2.86578195
H     -0.71865313    -2.75484841     1.20172887
H     -1.37928415    -1.24524206     1.89877157
H     -1.96238418    -0.94217568    -0.75716171
      19
Molecule      14470 -1817.93822987   CC12C3CC1(C)CN23
C     -0.15789274     1.53666827    -0.05376334
C      0.06399697     0.06354310    -0.01021141
C      0.41069529    -0.96631966    -1.01765944
C      1.42906299    -1.63210450    -0.09931092
C      0.65988716    -0.95254844     1.07029390
C      1.32804112    -0.64230163     2.38286015
C     -0.71419664    -1.63844910     0.96464662
N     -0.95006299    -0.97413937    -0.35651404
H      0.79114050     2.08409711    -0.03577342
H     -0.69067173     1.80589915    -0.97124176
H     -0.75962329     1.87867763     0.79611973
H      0.40833626    -0.89697265    -2.09803127
H      1.50438427    -2.72570152    -0.08545990
H      2.42232708    -1.19586440    -0.24039862
H      2.23647039    -0.04638667     2.24170541
H      0.66144136    -0.08470072     3.05029778
H      1.61662149    -1.56559686     2.89978794
H     -0.74769074    -2.73535123     0.95570383
H     -1.44801982    -1.25461553     1.67981036
      18
Molecule      14471 -1751.31241200   CC12C3CC1(C)OC23
C     -0.04495626     1.58597059    -0.11721477
C      0.01427888     0.09790367    -0.01067690
C      0.57219378    -1.00671189    -0.90965434
C      1.37907013    -1.61376829     0.23395720
C      0.34125597    -0.92749169     1.16614825
C      0.56396177    -0.66242284     2.62201252
O     -0.88911297    -1.66607624     0.87702185
C     -0.88146930    -1.02588176    -0.39584367
H      0.93628208     2.04523323     0.05050892
H     -0.37986933     1.88552474    -1.11641903
H     -0.74515587     2.01471187     0.60884756
H      0.81841748    -0.94740960    -1.96271639
H      1.45486865    -2.70301477     0.31829203
H      2.36679021    -1.15199079     0.31905138
H      1.48625510    -0.09374132     2.77485587
H     -0.27116155    -0.09987436     3.04940161
H      0.65090284    -1.60968777     3.16575366
H     -1.76356867    -1.08006443    -1.02104260
      18
Molecule      14472 -1756.04069585   CC12C3CC1(O)CC23
C     -0.04947605     1.54972262    -0.03052236
C      0.01394310     0.05964962     0.00657429
C      0.03097532    -1.01448761    -1.05580816
C      1.29931988    -1.65466646    -0.49533614
C      0.90996779    -0.95406143     0.83850631
O      1.86235867    -0.51408014     1.74609051
C     -0.38919010    -1.68211143     1.28984213
C     -1.02924129    -1.03170653     0.06511349
H      0.90898650     1.98596671    -0.33398133
H     -0.80957508     1.88620674    -0.74423412
H     -0.30562024     1.96624144     0.95026750
H     -0.26173533    -0.91617902    -2.09355961
H      1.39280461    -2.74787648    -0.49275694
H      2.19766889    -1.20075457    -0.92308290
H      2.28998457    -1.28348788     2.13900888
H     -0.36462680    -2.77644275     1.36527937
H     -0.77312218    -1.24904825     2.21778983
H     -2.08308148    -0.94575845    -0.16792345
      17
Molecule      14473 -1631.27675318   CC12C3CC1(O)CN23
C     -0.11713929     1.52604404    -0.02567800
C      0.06973773     0.04982052     0.03089688
C      0.67689758    -0.97416725    -0.85213072
C      1.39889554    -1.66658147     0.29949670
C      0.32800137    -0.98930464     1.20111656
O      0.58288290    -0.62463025     2.51297830
C     -0.97631942    -1.65993493     0.73276201
N     -0.81682588    -0.97464396    -0.59226959
H      0.79561161     2.05095437     0.27530790
H     -0.37158726     1.83180786    -1.04516944
H     -0.92537626     1.85023495     0.63882389
H      0.97393103    -0.90072506    -1.89053805
H      1.46343961    -2.76094929     0.31191192
H      2.38604531    -1.22542817     0.46128813
H      0.93186644    -1.38753916     2.98694495
H     -1.02813957    -2.75533714     0.69694667
H     -1.86261278    -1.25596842     1.22852201
      18
Molecule      14474 -1752.43377142   CC12CC3C(C1)C23O
C     -0.11152278     1.53445885     0.02132033
C     -0.09288685     0.02973251     0.02828718
C      0.32636718    -0.79034209    -1.22919413
C     -0.56700488    -1.90808785    -0.70132593
C     -0.42833885    -1.89090746     0.85267709
C      0.54946377    -0.77329198     1.20014955
C     -1.36108531    -0.95517725     0.15476797
O     -2.69981337    -0.75045940     0.36913790
H      0.90478996     1.93937048    -0.05941232
H     -0.68940009     1.92595342    -0.82384116
H     -0.55524678     1.93113947     0.94089129
H     -0.07180719    -0.35440466    -2.15127422
H      1.39790737    -0.98741033    -1.35274303
H     -0.90686591    -2.80537740    -1.20276012
H     -0.68825517    -2.77147884     1.42575399
H      1.62617867    -0.97060597     1.13414953
H      0.31664914    -0.32680717     2.17154602
H     -3.10579230    -0.47682354    -0.46120731
      16
Molecule      14475 -1561.84345795   CC12CC3C(O1)C23O
C      0.10789362     1.58167192     0.05868147
C     -0.06857137     0.10007758    -0.04479337
C      0.34236296    -0.74783730    -1.28209903
C     -0.60132677    -1.81087737    -0.72919742
C     -0.46688248    -1.66315574     0.81974929
O      0.50278941    -0.65418232     1.06889005
C     -1.40301918    -0.79662439     0.05064011
O     -2.74821071    -0.54984531     0.03452167
H      1.17317801     1.83795334     0.04596315
H     -0.37635707     2.08458008    -0.78351281
H     -0.32198316     1.96432670     0.98921491
H     -0.03832760    -0.31857637    -2.21257563
H      1.40951211    -0.97545472    -1.36741852
H     -0.94827977    -2.73097651    -1.18120498
H     -0.59483595    -2.47269727     1.52573972
H     -3.00402475    -0.18905125     0.89167828
      16
Molecule      14476 -1565.53007608   OC12C3CC1(O)CC23
O     -0.12077919     1.43114804     0.06185069
C      0.02595760     0.07226253     0.03455372
C      0.04341410    -0.97624411    -1.05049022
C      1.29808707    -1.64251683    -0.49033801
C      0.92987808    -0.96011879     0.86091771
O      1.89594707    -0.54921287     1.76470571
C     -0.38272226    -1.67136896     1.30264903
C     -1.02126516    -0.99113047     0.09185241
H      0.67600218     1.83240584    -0.30406049
H     -0.27038158    -0.88414249    -2.08188563
H      1.36197471    -2.73721346    -0.49898797
H      2.20989718    -1.21009076    -0.91213359
H      2.25834546    -1.32709253     2.20392178
H     -0.37368379    -2.76691988     1.35477760
H     -0.75949353    -1.25008798     2.23850260
H     -2.07158787    -0.89088646    -0.14691069
      20
Molecule      14477 -1979.67440294   CC12CC3C(C1)C3C2
C     -0.01413945     1.48048105     0.02711661
C      0.01548628    -0.03537872     0.01927284
C      0.71068609    -0.72233133    -1.18754734
C      0.48943220    -2.16608971    -0.75337760
C      0.50291781    -2.17274701     0.76493089
C      0.73132374    -0.73304013     1.20788640
C     -0.81845349    -2.19522815     0.01738816
C     -1.35307505    -0.76845919     0.02781772
H      0.99894430     1.89802562     0.02077878
H     -0.53994738     1.87275007    -0.85063361
H     -0.52469106     1.86362529     0.91786627
H      0.22431526    -0.47915931    -2.13923380
H      1.77043165    -0.45291547    -1.26341396
H      0.83126885    -3.01425091    -1.33201900
H      0.85475461    -3.02603554     1.32985000
H      1.79204797    -0.46377992     1.26808790
H      0.26134244    -0.49838705     2.16991311
H     -1.46163795    -3.06548697     0.01892414
H     -1.94194814    -0.53556607     0.92244931
H     -1.95744047    -0.52855894    -0.85458574
      18
Molecule      14478 -1790.99234576   CC12CC3C(C1)C3O2
C     -0.07766180     1.45954657     0.02218257
C      0.05947451    -0.04126696     0.01555777
C      0.75157500    -0.72728351    -1.19196345
C      0.44523885    -2.15440458    -0.76096025
C      0.44622830    -2.16120159     0.77285029
C      0.75294398    -0.73793580     1.21616387
C     -0.84954717    -2.02919523     0.00735815
O     -1.24200974    -0.67189065     0.01352938
H      0.90838503     1.93368158     0.02048896
H     -0.62592227     1.80057925    -0.86084087
H     -0.61957238     1.79370693     0.91172810
H      0.27521302    -0.45535442    -2.13869794
H      1.82038150    -0.50033642    -1.24403003
H      0.69802909    -3.02653561    -1.34845810
H      0.69983222    -3.03849561     1.35225487
H      1.82179680    -0.51142567     1.26914481
H      0.27754810    -0.47442196     2.16576021
H     -1.66369300    -2.73974913     0.00474055
      19
Molecule      14479 -1854.70338215   CC12CC3C(C1)N3C2
C     -0.00917906     1.48487437     0.02021121
C      0.01697695    -0.03021028     0.01494448
C      0.66917531    -0.74064085    -1.19844934
C      0.38834123    -2.16737400    -0.74526605
C      0.42089376    -2.17199230     0.74496221
C      0.72141618    -0.74805560     1.19429599
N     -0.88200356    -2.18959580     0.02788814
C     -1.33431554    -0.77833570     0.04212703
H      1.00273923     1.90381552     0.00109916
H     -0.54511944     1.87485796    -0.85230036
H     -0.50940729     1.86933353     0.91607358
H      0.18392646    -0.48541822    -2.14664758
H      1.74040325    -0.53039993    -1.28781353
H      0.60981779    -3.03603933    -1.35353082
H      0.66859483    -3.04438131     1.33758245
H      1.79554712    -0.53819149     1.23806341
H      0.27809471    -0.49880631     2.16436102
H     -1.92035560    -0.58045263     0.94587722
H     -1.95927297    -0.57496804    -0.83390588
      16
Molecule      14480 -1604.14951884   CC12CC3C(O1)C3O2
C     -0.04847429     1.44842515     0.08375465
C      0.03649104    -0.04527330    -0.02064447
C      0.72124748    -0.73607813    -1.22871309
C      0.46504751    -2.14591109    -0.72293502
C      0.48059284    -1.99241983     0.79505112
O      0.71532986    -0.63250415     1.09605866
C     -0.83680325    -2.01616195     0.06217929
O     -1.25361549    -0.66799649     0.00034147
H      0.95497264     1.87967909     0.09918281
H     -0.59548172     1.85264062    -0.77095102
H     -0.56904425     1.72659140     1.00268347
H      0.21312410    -0.50923105    -2.16843230
H      1.78105410    -0.48108274    -1.29593512
H      0.76668222    -3.04784742    -1.23599608
H      0.84623946    -2.70228118     1.52191458
H     -1.62740252    -2.74683723     0.14583845
      18
Molecule      14481 -1792.52974396   OC12CC3C(C1)C3C2
O     -0.09282874     1.35430644     0.00404214
C     -0.00556912    -0.04432931     0.00342716
C      0.70205586    -0.73364968     1.20204738
C      0.44674265    -2.16765723     0.76043995
C     -0.87585474    -2.16770991     0.01085391
C     -1.38676976    -0.73296974     0.01507074
C      0.43396439    -2.16775285    -0.76082923
C      0.68180784    -0.73381025    -1.20684860
H      0.80183440     1.70996464    -0.00273032
H      1.76801209    -0.48109936     1.25664275
H      0.23020159    -0.47535572     2.15538374
H      0.78290353    -3.02645816     1.32662381
H     -1.53532278    -3.02539288     0.01646239
H     -1.96261877    -0.47559427     0.90966685
H     -1.97757242    -0.47566903    -0.86974430
H      0.76056338    -3.02664131    -1.33245187
H      0.19396329    -0.47562419    -2.15213156
H      1.74667996    -0.48124510    -1.27942391
      17
Molecule      14482 -1666.46183662   OC12CC3C(C1)N3C2
O     -0.08938432     1.35754592     0.02046462
C      0.00104852    -0.03791560     0.00951092
C      0.73454539    -0.75412208     1.17384556
C      0.48992076    -2.16750574     0.67022995
C     -0.81869047    -2.16314084    -0.04833483
C     -1.36799865    -0.74608724     0.01600553
N      0.45610376    -2.15923203    -0.82226678
C      0.66100692    -0.74298356    -1.19802049
H      0.80302202     1.71891205     0.00423634
H      1.79709819    -0.49120758     1.22945914
H      0.26907086    -0.55614047     2.14399492
H      0.91091003    -3.04683965     1.14277608
H     -1.44929027    -3.03804498    -0.14852136
H     -1.93659360    -0.54829557     0.92947686
H     -1.97896455    -0.47092550    -0.84868751
H      0.16310493    -0.51969016    -2.14615484
H      1.73117709    -0.52849132    -1.29675305
      17
Molecule      14483 -1652.65349076   CC12C3C1C1(C)C2N31
C      0.00888699     1.51622300     0.02344727
C     -0.01573620     0.02485428     0.00138731
C      0.97741064    -0.99606701    -0.49347636
C      0.61340723    -0.99041019     0.97090321
C     -0.51761131    -1.99970834     0.62324806
C     -1.06322964    -3.19552137     1.32404737
C     -1.12641840    -1.01601770    -0.31399403
N     -0.11220731    -2.01072517    -0.83054311
H      1.00636005     1.88086002     0.29248186
H     -0.24495096     1.93664026    -0.95680295
H     -0.69987663     1.92056040     0.75566303
H      1.92429480    -0.90901576    -1.01300556
H      1.20831671    -0.80862523     1.85564212
H     -1.56705290    -2.91444548     2.25569320
H     -1.78756474    -3.70525750     0.68089044
H     -0.26662085    -3.90754271     1.56729782
H     -2.12302102    -0.93853699    -0.73584593
      18
Molecule      14484 -1773.81490156   CC12C3C4C1C4(C)C23
C     -0.00734141     1.50546292    -0.00273935
C      0.01107584     0.01308002     0.01628994
C      0.23239024    -0.98946932    -1.10999249
C      0.83394249    -2.00714376    -0.09891978
C      0.61643896    -1.00890041     1.03377436
C     -0.47310842    -2.01554794     0.68476127
C     -1.10157292    -3.08725311     1.51203637
C     -1.07940870    -0.99295831    -0.33154950
H      1.00741648     1.92110947    -0.02020917
H     -0.53156439     1.87317631    -0.89212322
H     -0.52035200     1.91356031     0.87660005
H      0.40544550    -0.81226998    -2.16376462
H      1.58201530    -2.78348002    -0.19622997
H      1.16656170    -0.88320691     1.95815848
H     -1.84848963    -2.67740844     2.20276176
H     -1.60055956    -3.83831869     0.88776418
H     -0.34457656    -3.60482329     2.11212386
H     -2.08974008    -0.81929854    -0.68081979
      16
Molecule      14485 -1585.31356711   CC12C3C4C1C4(O)C23
C     -0.03607260     1.50040040    -0.01215430
C      0.01023678     0.00742991     0.01659174
C     -0.06841526    -1.01323132    -1.11247997
C      0.79244897    -2.01222016    -0.28861234
C      0.88493433    -0.98413446     0.85128717
C     -0.24230605    -2.00890829     0.81013951
O     -0.55299629    -3.04142665     1.65367833
C     -1.12894919    -1.00690553    -0.01424202
H      0.93020638     1.92763512    -0.30528536
H     -0.78538788     1.84844542    -0.73186521
H     -0.30093578     1.91402783     0.96838707
H     -0.18907482    -0.86336242    -2.17821970
H      1.49966921    -2.78151777    -0.56667139
H      1.68011986    -0.83948729     1.57133266
H     -0.81159076    -2.67190365     2.50623843
H     -2.19624041    -0.84106555    -0.09118870
      15
Molecule      14486 -1463.58677027   CC12C3C4N1C2C34O
C     -0.00435738     1.49797277     0.02194259
C     -0.06508393     0.01199046    -0.07054280
C      0.51077568    -1.00474502    -1.09609878
C      0.81914733    -1.91597777     0.08036380
N      0.26759454    -0.90624147     1.08140411
C     -1.07442338    -0.98361117     0.39004140
C     -0.51082355    -2.03125710    -0.62368048
O     -1.08007554    -3.01405214    -1.38150530
H      1.03141254     1.85305139    -0.01676517
H     -0.55829828     1.96776512    -0.79832601
H     -0.44201658     1.83062506     0.96838594
H      0.98043468    -0.91323204    -2.06507224
H      1.63208017    -2.60497610     0.27344354
H     -2.00837479    -0.87108070     0.93043985
H     -1.26340425    -3.77287736    -0.81467189
      17
Molecule      14487 -1654.56111954   CC12C3C4N1C4(C)C23
C      0.02693439     1.47065832     0.06048872
C     -0.02782715    -0.01365976    -0.02256579
C     -0.11216003    -0.99101147    -1.16888638
C      0.76612010    -1.95397859    -0.33887175
N      0.87040024    -0.95609464     0.79169283
C     -0.23904851    -1.97945589     0.75892572
C     -0.49554655    -2.93297199     1.87411777
C     -1.15813486    -1.01284234    -0.03943321
H      1.01736520     1.84328648    -0.22318242
H     -0.71218749     1.91800823    -0.61279871
H     -0.18673909     1.81430753     1.07871516
H     -0.25841991    -0.83509929    -2.22859223
H      1.58052683    -2.62458640    -0.58929713
H     -0.99510124    -2.43337391     2.71190334
H     -1.12733256    -3.76652248     1.54736242
H      0.45155393    -3.34121108     2.24079842
H     -2.22936043    -0.87679288    -0.10019455
      14
Molecule      14488 -1397.14042011   OC12C3C4C1C4(O)C23
O      0.31092116     1.34079909     0.25631169
C      0.16774678    -0.01099462     0.09740355
C      0.87993722    -1.10666334     0.85405057
C     -0.35866524    -2.03423717     0.71356803
C     -1.09831807    -0.92793590    -0.05991788
C     -0.26007644    -1.93812028    -0.80586674
O     -0.69132782    -2.77066709    -1.80397143
C      1.00842432    -1.02089203    -0.67748960
H      0.18711858     1.76433092    -0.60139577
H      1.66627391    -1.04429091     1.59436497
H     -0.78097285    -2.79616328     1.35585750
H     -2.16209841    -0.74048838    -0.11561538
H     -0.16195059    -3.57657253    -1.77785489
H      1.90013867    -0.87980132    -1.27415710
      18
Molecule      14489 -1781.93863915   CC1(C#C)C2CC1C2
C     -0.15702762     1.53718517    -0.01283715
C      0.00080262     0.01073617     0.00473949
C     -1.31446667    -0.58363281    -0.21228817
C     -2.42791245    -1.00203998    -0.39551733
C      1.21204526    -0.66685424    -0.75453634
C      2.15791960    -0.12323098     0.35508037
C      0.90993170    -0.67663153     1.10185562
C      1.00818374    -1.91099928     0.15853584
H      0.78214223     2.06989598     0.14066798
H     -0.57659069     1.85777651    -0.97130985
H     -0.85615409     1.84897460     0.76916441
H     -3.40374336    -1.38857924    -0.55619504
H      1.37394613    -0.65542036    -1.83374736
H      3.07925598    -0.69156265     0.50200878
H      2.35901003     0.94624803     0.39349522
H      0.72123503    -0.67651979     2.17676787
H      0.10149154    -2.49619431     0.00789050
H      1.88539706    -2.54671327     0.29795017
      16
Molecule      14490 -1586.76687904   CC1(C#C)C2CC1O2
C     -0.16819021     1.57486964    -0.01499234
C     -0.00049254     0.05331574     0.00505320
C     -1.28353773    -0.59722219    -0.21766914
C     -2.38314308    -1.04474766    -0.40790177
C      1.22155136    -0.64676284    -0.69736614
C      2.18822432    -0.09901869     0.37826501
C      0.92021046    -0.65651169     1.06581757
O      1.00031230    -1.82602451     0.16564964
H      0.76837100     2.11125443     0.14501187
H     -0.58328034     1.89025010    -0.97674049
H     -0.87507892     1.88104006     0.76175819
H     -3.34105259    -1.47179960    -0.57383007
H      1.37922931    -0.82262026    -1.76183766
H      3.07296206    -0.71762944     0.52603056
H      2.41074445     0.96693114     0.42225112
H      0.71569959    -0.84407728     2.12027826
      17
Molecule      14491 -1646.41416411   CC1(C#C)C2CN1C2
C     -0.15927561     1.53840589     0.04720947
C     -0.00696683     0.01766389    -0.03797548
C     -1.30351930    -0.57620376     0.27060035
C     -2.40653110    -0.98864927     0.51593634
C      0.85377434    -0.66398906    -1.15558259
C      2.07771183    -0.10981057    -0.40187158
N      1.19604639    -0.61739010     0.75776727
C      0.98315308    -1.83852550    -0.16413361
H      0.72716835     2.08762697    -0.26944018
H     -0.99593753     1.85341224    -0.58245872
H     -0.39189578     1.82236373     1.07754880
H     -3.37305408    -1.36992121     0.73620468
H      0.64926579    -0.68486819    -2.23197737
H      3.00962429    -0.67223258    -0.49152173
H      2.28015570     0.95949094    -0.39259766
H      0.09570383    -2.42360737     0.07448682
H      1.87300304    -2.46673559    -0.24173048
      17
Molecule      14492 -1700.73765884   CC1(C#N)C2CC1C2
C     -0.15516735     1.55505230    -0.01198163
C      0.01067044     0.03138120     0.00798461
C     -1.30971878    -0.56785253    -0.20672110
N     -2.37178605    -0.99249425    -0.37915853
C      1.20243477    -0.66648104    -0.75707646
C      2.15642329    -0.13486893     0.35211808
C      0.90365038    -0.67456614     1.10195631
C      0.98297138    -1.90865017     0.15578979
H      0.78745929     2.08092845     0.13954044
H     -0.57384568     1.87648794    -0.97030784
H     -0.85008129     1.86930323     0.77247328
H      1.35709618    -0.65206670    -1.83638363
H      3.07058004    -0.71413685     0.49650443
H      2.36851049     0.93249728     0.39090033
H      0.71229470    -0.66949794     2.17545194
H      0.07037983    -2.48686908     0.00659574
H      1.85184849    -2.55491409     0.29262750
      16
Molecule      14493 -1571.80328824   CC1(C#N)C2CC1N2
C     -0.16784794     1.58420580    -0.01342206
C      0.00787813     0.06251520     0.00821754
C     -1.29416033    -0.57173716    -0.20963857
N     -2.33542130    -1.04497460    -0.38369759
C      1.20533709    -0.66488248    -0.72342732
C      2.16828390    -0.12626794     0.36371908
C      0.90800664    -0.67357848     1.07884726
N      1.03853530    -1.87896874     0.16888008
H      0.77312612     2.11157307     0.14417048
H     -0.58125950     1.90403518    -0.97456599
H     -0.86828151     1.89565873     0.76721201
H      1.36030466    -0.75070402    -1.79961850
H      3.05904817    -0.73548903     0.50773224
H      2.37735423     0.94001238     0.40335932
H      0.70922092    -0.76974518     2.14693164
H      0.11990111    -2.30596868     0.01526765
      15
Molecule      14494 -1504.81790744   CC1(C#N)C2CC1O2
C     -0.17094914     1.59300778    -0.01532988
C      0.00730165     0.07495492     0.00806346
C     -1.27935460    -0.58628006    -0.21227595
N     -2.33340448    -1.02491313    -0.39232469
C      1.21023574    -0.64608378    -0.70027111
C      2.18533051    -0.11347304     0.37522366
C      0.91180410    -0.65392770     1.06603409
O      0.96508717    -1.82072795     0.16147535
H      0.76843407     2.12285263     0.14606597
H     -0.58209000     1.90872025    -0.97841225
H     -0.87662756     1.90094501     0.76147592
H      1.35742445    -0.81979693    -1.76578295
H      3.06201857    -0.74343086     0.52055194
H      2.42040690     0.94965299     0.41965660
H      0.70102551    -0.83705114     2.11921684
      16
Molecule      14495 -1563.86215591   CC1(C#N)C2CN1C2
C     -0.15205673     1.55684836     0.05532729
C      0.01003405     0.03899552    -0.02291169
C     -1.28908838    -0.55833816     0.31127364
N     -2.34009074    -0.97316523     0.55637259
C      0.83427222    -0.67001989    -1.14708325
C      2.07528627    -0.11899462    -0.41716288
N      1.20288723    -0.60365729     0.76189502
C      0.96332946    -1.83457837    -0.14276777
H      0.72660158     2.09960849    -0.29112363
H     -1.00458771     1.86633810    -0.55556373
H     -0.35523565     1.85001569     1.08923867
H      0.60852091    -0.69673655    -2.21793435
H      2.99906349    -0.69251452    -0.51179515
H      2.28664739     0.94850241    -0.42309450
H      0.07430763    -2.41057016     0.11626704
H      1.84406468    -2.47355422    -0.22449303
      16
Molecule      14496 -1580.49303937   NC1(C#N)C2CC1C2
N     -0.00551837     1.47040831    -0.03970319
C     -0.00595307     0.01642231    -0.00956229
C      0.95582058    -0.54062074    -0.97543187
N      1.73153048    -0.89847868    -1.75632496
C     -0.05937525    -0.67394616     1.40012507
C     -1.51687873    -0.14039537     1.52885397
C     -1.40022716    -0.70093067     0.08049436
C     -0.65981070    -1.92377029     0.69447470
H      0.92553872     1.82188208     0.16660321
H     -0.23329073     1.79858819    -0.97425098
H      0.73662139    -0.64639044     2.14504138
H     -2.16475523    -0.70863706     2.19877010
H     -1.64165008     0.93429111     1.63365194
H     -2.15798404    -0.70464749    -0.70376283
H     -0.00315176    -2.49841692     0.03900843
H     -1.26751836    -2.57416403     1.32525483
      15
Molecule      14497 -1451.56243383   NC1(C#N)C2CC1N2
N      0.00553756     1.49772362    -0.05479074
C     -0.00443573     0.04757702    -0.01196183
C      0.95025051    -0.55454189    -0.95852839
N      1.72147681    -0.95137998    -1.72524797
C     -0.09133993    -0.66681289     1.38654174
C     -1.53548937    -0.12666603     1.53184352
C     -1.38592156    -0.69597200     0.09938255
N     -0.70178568    -1.88962132     0.73327477
H      0.93452697     1.85034714     0.15845951
H     -0.22014096     1.82437807    -0.99031416
H      0.70102545    -0.73917972     2.13235536
H     -2.17171654    -0.72127173     2.18521056
H     -1.65999211     0.94743739     1.63272304
H     -2.13424033    -0.80303923    -0.68666486
H     -0.03775855    -2.31033913     0.07495178
      14
Molecule      14498 -1384.36558234   NC1(C#N)C2CC1O2
N      0.00495902     1.51042328    -0.05671649
C     -0.00351524     0.06391827    -0.01378248
C      0.94329967    -0.56662598    -0.94522050
N      1.72125549    -0.94269769    -1.71392780
C     -0.11216676    -0.64768115     1.37753525
C     -1.55347352    -0.11511976     1.53986105
C     -1.37755993    -0.67784336     0.11166943
O     -0.64885622    -1.83134558     0.67647690
H      0.93563448     1.85998554     0.15480849
H     -0.21416461     1.83258047    -0.99548847
H      0.67744043    -0.80628434     2.11126991
H     -2.18298381    -0.72798485     2.18373931
H     -1.69628926     0.95705898     1.65707505
H     -2.10678861    -0.87265081    -0.67399993
      16
Molecule      14499 -1598.57346970   OC1(C#C)C2CC1C2
O     -0.00626264     1.38371318    -0.07372030
C      0.01734215    -0.02805546    -0.01116926
C      0.98239974    -0.55483578    -0.96973419
C      1.82044914    -0.91727879    -1.75317404
C     -0.05515666    -0.70531481     1.41111087
C     -1.48534892    -0.09937845     1.53149823
C     -1.39923183    -0.67426869     0.08300216
C     -0.71517305    -1.92457325     0.70754075
H      0.90094651     1.68763663    -0.17855271
H      2.54763843    -1.25102096    -2.45179548
H      0.73567322    -0.71720384     2.16250509
H     -2.16374223    -0.62673742     2.20567600
H     -1.56045369     0.98105740     1.63276435
H     -2.16164680    -0.64785292    -0.69606632
H     -0.08667735    -2.53227943     0.05501348
H     -1.35704559    -2.53960023     1.34079945
      15
Molecule      14500 -1470.51761236   OC1(C#C)C2CC1N2
O     -0.00308275     1.41609758    -0.10905290
C      0.01555382     0.00911584    -0.02593193
C      0.97279928    -0.56135190    -0.96786257
C      1.80446473    -0.96208782    -1.73989539
C     -0.08724780    -0.68638387     1.38919359
C     -1.50601080    -0.08075911     1.52549072
C     -1.38758024    -0.66630485     0.09412708
N     -0.74867377    -1.88257358     0.73644903
H      0.90329195     1.72176090    -0.21936388
H      2.52650379    -1.32773011    -2.42818751
H      0.69433374    -0.79476263     2.14287402
H     -2.17152326    -0.63682117     2.18481734
H     -1.58555646     0.99909839     1.62142156
H     -2.14816195    -0.74907775    -0.68310055
H     -0.09801726    -2.31863276     0.07516743
      14
Molecule      14501 -1403.02018383   OC1(C#C)C2CC1O2
O     -0.00246912     1.41780798    -0.11395773
C      0.01051104     0.01513507    -0.03317440
C      0.96002314    -0.58030142    -0.95873735
C      1.79552322    -0.96682955    -1.73204360
C     -0.11788525    -0.67001329     1.38107349
C     -1.53122118    -0.06134851     1.52701209
C     -1.38920039    -0.65836476     0.10594324
O     -0.71244756    -1.83227815     0.69298302
H      0.88306391     1.70845283    -0.35434427
H      2.51872910    -1.33883950    -2.41533275
H      0.65323620    -0.86229263     2.12714857
H     -2.19458957    -0.62533430     2.18252206
H     -1.62257968     1.01939415     1.62805577
H     -2.13687610    -0.83439492    -0.66702439
      15
Molecule      14502 -1515.74974990   OC1(C#N)C2CC1C2
O     -0.01064449     1.39832399    -0.08012005
C      0.01262370    -0.00350067     0.00346393
C      0.98696533    -0.53979096    -0.95808533
N      1.78974567    -0.90678865    -1.70494943
C     -0.05249046    -0.69802642     1.41356781
C     -1.49230038    -0.11289047     1.53064773
C     -1.39083585    -0.67290339     0.07726004
C     -0.68964744    -1.91933296     0.69184137
H      0.89010126     1.72962392     0.00626437
H      0.73774124    -0.70300121     2.16472569
H     -2.16591786    -0.65619844     2.19578425
H     -1.58377626     0.96550852     1.64007123
H     -2.14407969    -0.64571543    -0.70945866
H     -0.04934553    -2.51386201     0.03749593
H     -1.32439300    -2.55082903     1.31468445
      14
Molecule      14503 -1386.83294957   OC1(C#N)C2CC1N2
O      0.00680898     1.42389302    -0.11085099
C      0.01553838     0.02719971    -0.00738108
C      0.97860362    -0.56087816    -0.95109011
N      1.77331327    -0.96958941    -1.68531166
C     -0.08471477    -0.68861670     1.39548303
C     -1.50899045    -0.09238339     1.52828991
C     -1.37909887    -0.66345525     0.09141234
N     -0.73337408    -1.87908026     0.72481266
H      0.91109607     1.75178081    -0.04620432
H      0.69696591    -0.79655091     2.14785708
H     -2.17409482    -0.65909251     2.17803053
H     -1.59584165     0.98615837     1.63232976
H     -2.12961876    -0.74026528    -0.69473804
H     -0.08276543    -2.32457196     0.06930416
      13
Molecule      14504 -1319.30226304   OC1(C#N)C2CC1O2
O      0.01491673     1.43637531    -0.10368753
C      0.01794091     0.04425852    -0.00834070
C      0.97255150    -0.57032788    -0.93628592
N      1.77743329    -0.95161721    -1.67265544
C     -0.11010523    -0.67406339     1.38729642
C     -1.52926251    -0.08023247     1.53518211
C     -1.37321159    -0.64230294     0.10190284
O     -0.68406699    -1.82253755     0.66206716
H      0.92482660     1.75275074    -0.13364906
H      0.66177439    -0.87458380     2.12941171
H     -2.19312054    -0.66266133     2.17311793
H     -1.62931224     0.99748822     1.65782286
H     -2.10853647    -0.80349586    -0.68483245
      18
Molecule      14505 -1755.14586735   CC1(C=O)C2CC1C2
C     -0.02216745     1.63160394    -0.23217090
C      0.02191083     0.10577102    -0.08754046
C     -1.36862583    -0.39086583    -0.42305368
O     -2.10847665    -0.98004629     0.32423762
C      1.22772434    -0.70693382    -0.71315200
C      2.11201740    -0.16905770     0.45056607
C      0.76110987    -0.57946577     1.11019653
C      0.85016042    -1.87529608     0.24391148
H      0.95995407     2.09868992    -0.15454071
H     -0.43979258     1.91175410    -1.20637141
H     -0.66635793     2.07173873     0.53693699
H     -1.70198709    -0.12219494    -1.45532692
H      1.48976079    -0.76950174    -1.77098346
H      2.97070949    -0.79388521     0.70827788
H      2.39190853     0.88383700     0.45014680
H      0.48711574    -0.51045656     2.16287817
H     -0.07479242    -2.41835994     0.05630821
H      1.66598844    -2.55638648     0.49653480
      16
Molecule      14506 -1563.17189549   CC1(C=O)C2CC1O2
C     -0.13977769     1.62358417     0.06860350
C     -0.01698645     0.10768067     0.09081517
C     -1.37822672    -0.55041298    -0.03384364
O     -2.40463919     0.07843401    -0.13560583
C      1.12383821    -0.64801846    -0.69228333
C      2.18791009    -0.12832834     0.30158794
C      0.95526869    -0.63557912     1.08479220
O      0.93070060    -1.81799201     0.19383231
H      0.81823255     2.13630374     0.15652657
H     -0.62026435     1.94452255    -0.85967619
H     -0.78679664     1.95665666     0.88468761
H     -1.37286196    -1.65447527    -0.02564258
H      1.20037635    -0.83647413    -1.76381285
H      3.06297021    -0.77265687     0.38907774
H      2.44043880     0.93086944     0.31823346
H      0.82867118    -0.80966402     2.15399025
      17
Molecule      14507 -1620.20560362   CC1(C=O)C2CN1C2
C     -0.23572023     1.47095368    -0.28615470
C      0.02647223    -0.01699519    -0.06109385
C     -1.32245314    -0.62007291     0.29496552
O     -2.07061922    -1.12913138    -0.49977226
C      0.99789551    -0.85142258    -0.94127899
C      2.12305545    -0.09513165    -0.20385818
N      1.14621992    -0.40459107     0.95122513
C      1.06817643    -1.79468784     0.28108103
H      0.66321630     2.04247450    -0.51886924
H     -0.94121389     1.59327039    -1.11407542
H     -0.68738826     1.91314356     0.60892714
H     -1.60155039    -0.49886042     1.36807844
H      0.90687100    -1.10145908    -2.00240526
H      3.07945113    -0.61100935    -0.08885386
H      2.28459081     0.96433806    -0.39716294
H      0.18505620    -2.37846769     0.54920426
H      1.97865080    -2.38228099     0.41786325
      16
Molecule      14508 -1576.29374600   OC1(C=O)C2CC1C2
O      0.03073615     1.39530467    -0.00543839
C      0.01821305     0.00491752    -0.00847398
C      1.01078606    -0.49007016    -1.03000546
O      1.66303262     0.28938715    -1.69035303
C     -0.04324535    -0.70928795     1.39824883
C     -1.48263856    -0.11879818     1.52472658
C     -1.39483744    -0.69475974     0.07661915
C     -0.70258559    -1.93501466     0.70703911
H      0.68627466     1.64766431    -0.67584187
H      1.13176191    -1.57773228    -1.16502422
H      0.74602836    -0.70953249     2.15104113
H     -2.15340861    -0.64980615     2.20485108
H     -1.56592140     0.96117586     1.62176361
H     -2.16496645    -0.67819471    -0.69556809
H     -0.09335466    -2.58307552     0.07689110
H     -1.34390074    -2.53404198     1.35633292
      15
Molecule      14509 -1443.43806873   OC1(C=O)C2CC1N2
O      0.17059608     1.43697143    -0.16170675
C      0.10289691     0.04474196     0.01827902
C      1.20168822    -0.47830696    -0.89734291
O      1.51544852    -1.63072436    -1.07047916
C     -0.07209809    -0.59642489     1.45053986
C     -1.53670477    -0.08416266     1.46294341
C     -1.27970336    -0.71628456     0.06940210
N     -0.62419848    -1.85739155     0.81897044
H     -0.49399653     1.86719526     0.38285049
H      1.72334055     0.34595763    -1.42657600
H      0.65099610    -0.61968796     2.26724324
H     -2.20617860    -0.66349266     2.09858026
H     -1.73261503     0.98798608     1.54114243
H     -1.98446683    -0.88122337    -0.74700061
H      0.08991854    -2.29205098     0.23238809
      14
Molecule      14510 -1384.00539190   OC1(C=O)C2CC1O2
O      0.06136591     1.44800748    -0.02760185
C      0.01326276     0.06957201    -0.00321032
C      0.98656082    -0.52079936    -0.99261637
O      1.67532388     0.20735431    -1.67300287
C     -0.10426607    -0.67575834     1.37932247
C     -1.53079611    -0.10204093     1.54676810
C     -1.38134953    -0.65378501     0.10961525
O     -0.67289797    -1.83013712     0.65398431
H      0.73121432     1.66769737    -0.69814270
H      1.03373452    -1.61794844    -1.05880676
H      0.66797426    -0.87422673     2.12270510
H     -2.18380757    -0.68911061     2.19341028
H     -1.63600880     0.97524228     1.67123496
H     -2.13238430    -0.82603973    -0.66151163
      20
Molecule      14511 -1872.49327560   CC1(CO)C2CC1C2
C     -0.12318475     1.56441272    -0.04154115
C     -0.01763678     0.03417858    -0.04269390
C     -1.40370331    -0.50933729    -0.42185485
O     -2.38481870    -0.22699300     0.57326643
C      1.24656193    -0.65851024    -0.68262571
C      2.08792552    -0.12425197     0.51392912
C      0.76750275    -0.67219542     1.13538361
C      0.97493923    -1.90788822     0.21110563
H     -0.20669230     1.93949053    -1.06859560
H     -1.03499922     1.85461696     0.48776172
H      0.71465246     2.07710534     0.43083028
H     -1.75199793     0.00838705    -1.32291203
H     -1.39464926    -1.57862042    -0.65832696
H     -2.12589069    -0.69588808     1.37314379
H      1.52963030    -0.65301470    -1.73750908
H      2.98924219    -0.69611917     0.74898897
H      2.28708493     0.94404051     0.56954261
H      0.50112162    -0.67978084     2.19546907
H      0.11974545    -2.54210676    -0.01572715
H      1.85146719    -2.52008030     0.43712712
      18
Molecule      14512 -1681.72976951   CC1(CO)C2CC1O2
C     -0.13775355     1.61830370     0.05102082
C     -0.03405973     0.09585385     0.02966606
C     -1.42377142    -0.52059460    -0.16043652
O     -2.00796125    -0.14890390    -1.40720042
C      1.13397139    -0.61592488    -0.74474130
C      2.15912256    -0.12917056     0.30698838
C      0.90229224    -0.66979903     1.02729047
O      0.92463441    -1.82174314     0.09007064
H      0.82200177     2.13406448     0.00090200
H     -0.74506779     1.94174264    -0.79874655
H     -0.64836945     1.94913208     0.96288970
H     -1.37243181    -1.60691791    -0.05128340
H     -2.10018253    -0.12762709     0.60749733
H     -1.56652180    -0.65597421    -2.09544230
H      1.26919779    -0.76958389    -1.81747510
H      3.03418345    -0.77232024     0.40121190
H      2.40694844     0.92951907     0.37515198
H      0.75172661    -0.89146393     2.08535716
      22
Molecule      14513 -2060.26105148   CCC1(C)C2CC1C2
C     -1.43659877    -0.87680598     0.10890221
C     -0.14024426    -0.07279957    -0.05974373
C      0.71216423    -0.50685570    -1.27276262
C      0.14709340     0.19269719    -2.51615713
C      2.27793370    -0.55977259    -1.08309018
C      2.07883941    -1.80973643    -0.17165553
C      1.13976533    -2.02316920    -1.39418999
C      2.35042572    -1.56966409    -2.26477971
H     -2.05844258    -0.84397182    -0.79187773
H     -1.22396438    -1.92943949     0.32308123
H     -2.03651853    -0.48419944     0.93608323
H     -0.39120078     0.98778029    -0.18710851
H      0.42944738    -0.12387086     0.87140319
H      0.32623149     1.27261033    -2.45475056
H      0.56119819    -0.15667307    -3.46210764
H     -0.93786873     0.05245445    -2.57139920
H      2.94259623     0.28829147    -0.90095954
H      2.93436840    -2.48719385    -0.10933981
H      1.62768318    -1.67579939     0.81048165
H      0.48623338    -2.87874196    -1.57827468
H      2.16350244    -1.20389568    -3.27276052
H      3.21071810    -2.24408947    -2.25728926
      20
Molecule      14514 -1869.33000037   CCC1(C)C2CC1O2
C      0.88881568    -0.60631231     1.21302214
C      0.04998111     0.00486870     0.08133613
C     -1.38432213    -0.54112632     0.01282342
C     -2.26516955     0.07921275     1.09607415
C     -2.07424005    -0.74187313    -1.38343763
C     -1.12244125    -1.91584900    -1.71975325
C     -1.63287946    -2.06775347    -0.26882492
O     -2.98875558    -1.73160134    -0.76639026
H      1.88673097    -0.15829290     1.24271559
H      0.42894087    -0.45061726     2.19362144
H      1.01421325    -1.68556012     1.07361547
H     -0.00860222     1.09151949     0.22194860
H      0.57817707    -0.14108090    -0.86465806
H     -2.32874100     1.16497130     0.95972015
H     -3.27200511    -0.33581388     1.06483968
H     -1.84688276    -0.09662937     2.09268919
H     -2.52063486     0.00093275    -2.04750513
H     -1.54653215    -2.64054636    -2.41474977
H     -0.06528298    -1.72761393    -1.90615151
H     -1.55033654    -2.91983897     0.40833034
      20
Molecule      14515 -1880.55551726   CCC1(O)C2CC1C2
C      0.84097349    -0.49239472     1.28124093
C      0.06472313    -0.03068523     0.04212892
C     -1.35778471    -0.59200233    -0.01487689
O     -2.09433675    -0.08847987     1.09052882
C     -2.11890106    -0.68501254    -1.38977517
C     -1.21228738    -1.90278167    -1.73580807
C     -1.62964585    -2.10995151    -0.25051581
C     -3.07060497    -1.71089918    -0.70204025
H      1.81750386    -0.00234983     1.34037051
H      0.28389533    -0.26519832     2.19373253
H      1.01129673    -1.57386860     1.25632863
H     -0.01378820     1.06724249     0.04680251
H      0.62685797    -0.27641901    -0.86169231
H     -2.00322131     0.86997748     1.09381054
H     -2.39685302     0.13969402    -2.04995280
H     -1.64417269    -2.61684997    -2.44042606
H     -0.16035189    -1.72806884    -1.96165484
H     -1.34828268    -2.93349073     0.40780739
H     -3.74040091    -1.32942881     0.06439095
H     -3.56588419    -2.41735623    -1.37255920
      18
Molecule      14516 -1690.51992215   CCC1(O)C2CC1O2
C      0.71267899    -0.51222478    -1.43267616
C     -0.03060715    -0.06411435    -0.16774048
C      0.64040070    -0.55291510     1.10499258
O      1.90027452     0.04207586     1.17821111
C     -0.12161674    -0.66124895     2.47527296
C     -0.88810714    -1.90508027     1.98359247
C      0.58919095    -2.05531570     1.57228195
O      0.96936171    -1.57227135     2.93320597
H      0.70921368    -1.60351731    -1.52989793
H      0.24084662    -0.09749784    -2.32821385
H      1.75274234    -0.18005816    -1.40454148
H     -0.04820292     1.03110591    -0.12179061
H     -1.07154347    -0.39369240    -0.20840316
H      2.28729270    -0.30678533     1.99544117
H     -0.43088033     0.12340549     3.16734785
H     -1.19109716    -2.57841068     2.78485257
H     -1.65173658    -1.79748032     1.21323123
H      1.12382998    -2.92763572     1.19392232
      20
Molecule      14517 -1873.38810410   COC1(C)C2CC1C2
C     -0.03717719     1.11356125    -0.34390702
O      0.41042155    -0.21258490    -0.16819607
C      0.81901946    -0.55448470     1.14700488
C      2.17878673     0.08112861     1.42545025
C     -0.30437442    -0.58976469     2.24977654
C     -0.95541412    -1.75365074     1.43907387
C      0.57323593    -2.06408417     1.46093336
C      0.52892934    -1.68882164     2.97086100
H      0.75825739     1.85583770    -0.18657171
H     -0.38312381     1.19652742    -1.37752194
H     -0.87431898     1.35696518     0.32664391
H      2.10102322     1.17190565     1.47478895
H      2.63238009    -0.25267345     2.35864780
H      2.86039354    -0.16599558     0.60576369
H     -0.80831988     0.25860204     2.71676498
H     -1.58419465    -2.43476054     2.01753499
H     -1.39394396    -1.51057445     0.47433500
H      1.08454093    -2.91203628     1.00228849
H      1.45469981    -1.40047164     3.46768994
H     -0.04970923    -2.36836403     3.60045498
      18
Molecule      14518 -1681.01315370   COC1(C)C2CC1O2
C      0.06073538     1.37152174     0.13711285
O     -0.17048060     0.00679300    -0.15185749
C      0.58415400    -0.52391911    -1.21301026
C      0.21589958     0.07177727    -2.56256601
C      2.09751018    -0.87009685    -0.94311619
C      1.66506194    -1.90124518     0.12601545
C      0.76933489    -2.06842149    -1.12385125
O      1.97777351    -1.93119820    -1.96832151
H      1.12669774     1.57707249     0.31420602
H     -0.29352104     2.03610710    -0.66204506
H     -0.49565981     1.59915195     1.04937470
H      0.49546758     1.12817282    -2.62354895
H      0.72943691    -0.46292128    -3.36081360
H     -0.86596674     0.00228988    -2.71393221
H      2.98541685    -0.23765534    -0.98645650
H      2.37770694    -2.71220020     0.27653167
H      1.20460210    -1.54000415     1.04388175
H      0.06356687    -2.85960245    -1.37953997
      18
Molecule      14519 -1692.75448337   OCC1(O)C2CC1C2
O      0.75980212    -0.35260896     1.30399121
C      0.14382795    -0.01198124     0.07603726
C     -1.27651036    -0.56657875     0.00801961
O     -1.90559017     0.04740276     1.12495105
C     -2.05050960    -0.63175336    -1.35585908
C     -1.14949845    -1.84710456    -1.73038440
C     -1.55083518    -2.08692153    -0.24628777
C     -2.99513389    -1.67759009    -0.68892507
H      0.11533327    -0.11339434     1.98122110
H      0.08288305     1.08127416    -0.05284379
H      0.78435222    -0.40183043    -0.71488338
H     -2.67440544    -0.46512947     1.38716734
H     -2.33967009     0.20288278    -1.99596443
H     -1.58879216    -2.54497153    -2.44626486
H     -0.09995252    -1.66943915    -1.95950124
H     -1.26256374    -2.92425284     0.39048862
H     -3.70411848    -1.32290554     0.06378526
H     -3.49642516    -2.37071155    -1.36837689
      17
Molecule      14520 -1564.75949445   OCC1(O)C2CC1N2
O      0.75433138    -0.27964932     1.30834536
C      0.11975573     0.04231745     0.08622440
C     -1.26671449    -0.59004615     0.01309494
O     -1.98877425    -0.16044231     1.16878560
C     -2.08957663    -0.71333780    -1.31344981
C     -1.13461257    -1.84769335    -1.76163930
C     -1.49270601    -2.10339377    -0.27745297
N     -2.93461111    -1.80965330    -0.67927381
H      0.06977530    -0.19837481     1.98434375
H      0.00817075     1.13703463    -0.03362508
H      0.77861853    -0.29806151    -0.71435103
H     -2.15386034     0.78590189     1.08377127
H     -2.53219776     0.08176421    -1.91770496
H     -1.59067970    -2.55707906    -2.45071612
H     -0.10645265    -1.60562045    -2.02393795
H     -1.22751315    -2.95309901     0.35205193
H     -3.41008288    -1.41422756     0.13556873
      16
Molecule      14521 -1502.63103694   OCC1(O)C2CC1O2
O      0.80987879    -0.35253062     1.33567992
C      0.20375308     0.00031637     0.10670924
C     -1.20771810    -0.55620995     0.03201908
O     -1.89141944    -0.02367103     1.13065358
C     -2.03465558    -0.66000005    -1.29342509
C     -1.16851080    -1.84534490    -1.76550773
C     -1.50943826    -2.06139139    -0.27851162
O     -2.91150300    -1.64004489    -0.58565715
H      0.16689431    -0.12550298     2.01835171
H      0.14793524     1.09372044    -0.01846601
H      0.84257896    -0.39383532    -0.68544022
H     -2.77211411    -0.42645181     1.09489374
H     -2.53131011     0.12068616    -1.87046515
H     -1.68711069    -2.52666378    -2.43900334
H     -0.13257510    -1.67090490    -2.05713677
H     -1.38191326    -2.94240378     0.35010827
      22
Molecule      14522 -2080.79441633   CC1(CC1)C1CCC1
C      0.14623998     1.54916206     0.19767081
C      0.04214502     0.04161055     0.05573533
C      1.04952832    -0.63733610    -0.84710968
C      1.16069852    -0.78603543     0.65133062
C     -1.34573321    -0.56411619     0.09841597
C     -2.31136105    -0.28235878     1.28916373
C     -3.49153315    -0.31058414     0.28109495
C     -2.46960525    -0.07119150    -0.86263616
H      1.19156880     1.87013306     0.15138091
H     -0.39086538     2.07093121    -0.60209618
H     -0.25947034     1.89653025     1.15427491
H      0.72402547    -1.49753073    -1.42307162
H      1.78156254    -0.01747824    -1.35437024
H      1.96793970    -0.26672444     1.15739256
H      0.91042320    -1.74686926     1.08927073
H     -1.24709894    -1.65040384    -0.01549031
H     -2.31970005    -0.99684826     2.11623089
H     -2.16549610     0.72059236     1.70114093
H     -3.94493405    -1.30413552     0.21692901
H     -4.28842045     0.42516377     0.41192087
H     -2.37074851     0.99443734    -1.08972887
H     -2.60784304    -0.61236956    -1.80211776
      20
Molecule      14523 -1895.37164333   CC1(CC1)C1CCO1
C      0.11799180     1.56272720     0.33519601
C     -0.01410204     0.08936839     0.00401847
C      0.91193539    -0.51227044    -1.02336380
C      1.07851989    -0.85458312     0.44010509
C     -1.43783998    -0.41506829     0.06987402
C     -2.40584595    -0.05426686    -1.08503755
C     -2.58774026    -1.57768391    -1.21301170
O     -1.56799140    -1.82790639    -0.22146516
H      1.16313389     1.88226505     0.28543018
H     -0.45202475     2.18568784    -0.36473152
H     -0.24838031     1.77850362     1.34619119
H      0.52025657    -1.29400838    -1.66422116
H      1.64476931     0.13745637    -1.49011051
H      1.92474380    -0.43976290     0.97785322
H      0.78741073    -1.85325136     0.74438810
H     -1.85521855    -0.19256393     1.06429659
H     -3.29309726     0.52069408    -0.81693259
H     -1.91057319     0.41333383    -1.93815483
H     -3.56577316    -1.95623276    -0.88930814
H     -2.33621831    -2.02688586    -2.18051547
      20
Molecule      14524 -1889.97568941   CC1(CC1)C1COC1
C      0.01622955     1.53385751     0.16765779
C      0.02096155     0.01984888     0.04561518
C      1.08874964    -0.60017702    -0.82953451
C      1.18238082    -0.72099656     0.67240319
C     -1.32139988    -0.68317531     0.07276078
C     -2.32216597    -0.34068308     1.20549858
O     -3.29597934     0.15085430     0.26348971
C     -2.45112429    -0.17409078    -0.85808899
H      1.03813199     1.92336064     0.13530342
H     -0.53991242     2.00789855    -0.64809010
H     -0.43025967     1.86647860     1.11077182
H      0.83786732    -1.48959631    -1.39817072
H      1.78305977     0.06387433    -1.33337371
H      1.94013191    -0.13872984     1.18588459
H      0.99471824    -1.69205238     1.11870792
H     -1.15619937    -1.75949664    -0.02444151
H     -2.69894424    -1.20053790     1.77412559
H     -2.00575919     0.43504386     1.91352955
H     -2.21697457     0.70793989    -1.46669486
H     -2.90392213    -0.93569488    -1.50585024
      19
Molecule      14525 -1770.41756530   CC1(CN1)C1CCO1
C     -0.03821647     1.50246821    -0.30645964
C      0.01083574     0.00339867    -0.10219377
C      1.19046932    -0.74751863    -0.60894957
N      0.99059770    -0.57214970     0.84145318
C     -1.31663687    -0.71891144    -0.05269283
C     -2.42149484    -0.23952368     0.91907645
C     -3.28418057    -0.12186028    -0.35175989
O     -2.15553007    -0.42621612    -1.19925702
H      0.96858528     1.91240703    -0.43313548
H     -0.62238703     1.74247383    -1.19927856
H     -0.50050601     2.01206946     0.54664789
H      1.07915932    -1.76796665    -0.96569940
H      1.97748532    -0.18143230    -1.10032200
H      1.60313862     0.16283653     1.18705009
H     -1.12245253    -1.79624125     0.02922360
H     -2.74421815    -0.96644527     1.66485482
H     -2.21198977     0.70994796     1.41410261
H     -4.07595269    -0.87661916    -0.44362605
H     -3.70833627     0.86403961    -0.57409611
      20
Molecule      14526 -1897.05399622   CC1(CO1)C1CCC1
C      0.02486679     1.55856813    -0.49416250
C     -0.01918188     0.10339308    -0.07951029
C      1.15700316    -0.75050738    -0.30246491
O      0.86662748    -0.23664939     1.00181333
C     -1.39925040    -0.50734622     0.00971236
C     -1.57106505    -1.94452979     0.57363723
C     -2.84008765    -1.45966766     1.32423182
C     -2.34842936     0.00017851     1.13885371
H      1.05091975     1.93415258    -0.48021525
H     -0.38203169     1.68713895    -1.50312781
H     -0.57261581     2.17229988     0.18825457
H      1.03497444    -1.82687725    -0.41486122
H      2.04358989    -0.33467093    -0.78030228
H     -1.88992368    -0.41307063    -0.96629555
H     -1.68033062    -2.76312223    -0.14185211
H     -0.76124503    -2.17791921     1.26989509
H     -3.75117852    -1.65583603     0.75142437
H     -2.98933557    -1.81667707     2.34564704
H     -1.77075431     0.34188549     2.00275452
H     -3.08848116     0.76215359     0.88297840
      18
Molecule      14527 -1707.53295888   CC1(CO1)C1CCO1
C      0.37452982     1.39266390     0.79288846
C     -0.03141954     0.13594479     0.05464843
C      0.56507899    -0.21010211    -1.24251229
O      0.98020062    -0.87094326    -0.04000471
C     -1.40517462    -0.39374164     0.41043073
C     -2.63245904     0.43747218    -0.03613126
C     -3.05767240    -0.85748111    -0.75471224
O     -1.82507582    -1.51697751    -0.39188221
H      1.39631200     1.67249347     0.52671269
H     -0.29018695     2.22975189     0.55457978
H      0.33809135     1.23157690     1.87616165
H      0.00617690    -0.83534396    -1.93385593
H      1.30376505     0.45644638    -1.68679920
H     -1.41312951    -0.65752744     1.47847936
H     -3.29094887     0.79314212     0.75692386
H     -2.38949918     1.26609378    -0.70436442
H     -3.92911258    -1.36415329    -0.32180070
H     -3.18636331    -0.79697714    -1.84137861
      18
Molecule      14528 -1705.34546087   CC1(CO1)C1COC1
C      0.04205950     1.56586763    -0.41832268
C     -0.02741298     0.09599192    -0.06366785
C      1.14507913    -0.76269850    -0.28622777
O      0.81680722    -0.30155330     1.02826053
C     -1.41655268    -0.50014786    -0.05172970
C     -1.62936705    -1.91507589     0.52913214
O     -2.63353215    -1.43459724     1.44602661
C     -2.37098852    -0.06467465     1.08892820
H      1.07096629     1.92809961    -0.35807283
H     -0.33248816     1.73938935    -1.43287969
H     -0.56801472     2.16008366     0.27060173
H      1.01725016    -1.83215264    -0.45006765
H      2.05033116    -0.33708865    -0.71736699
H     -1.86918462    -0.37619841    -1.03982179
H     -2.02699530    -2.67296869    -0.15521815
H     -0.75736723    -2.31511812     1.05998951
H     -1.87641623     0.48207692     1.90295467
H     -3.28337927     0.46787949     0.79724015
      20
Molecule      14529 -1894.12791956   OC1(CC1)C1CCC1
O     -0.00722057     1.37073343     0.24314976
C      0.06014529    -0.02395078     0.06517329
C      1.10348464    -0.60407836    -0.85389718
C      1.21583398    -0.79147254     0.65273594
C     -1.32363213    -0.61392975     0.09421049
C     -2.25593546    -0.28293682     1.29719489
C     -3.44046031    -0.17434877     0.29975789
C     -2.41083624    -0.02389204    -0.85220255
H      0.88346574     1.73193694     0.22041190
H      0.84650795    -1.46082162    -1.46812083
H      1.79815039     0.08416122    -1.32651791
H      1.98469985    -0.22679612     1.17198822
H      1.03637598    -1.77690132     1.07006065
H     -1.24405619    -1.69713311    -0.04229551
H     -2.32709967    -1.01942048     2.10162147
H     -1.99681968     0.68803515     1.72540011
H     -3.99818258    -1.11292755     0.22675020
H     -4.15353716     0.63978182     0.44881090
H     -2.19850297     1.02511247    -1.07076033
H     -2.60730019    -0.55050515    -1.78954190
      18
Molecule      14530 -1706.28609756   OC1(CC1)C1CCO1
O      0.01584310     1.40542039     0.31645249
C      0.00886217     0.03330611     0.01684436
C      0.95280859    -0.54232606    -1.00042531
C      1.11531281    -0.86953370     0.47923731
C     -1.42044045    -0.44808044     0.08522012
C     -2.36372385    -0.06400676    -1.07730656
C     -2.50603595    -1.58568139    -1.27167611
O     -1.54690365    -1.85377791    -0.22160553
H      0.92486513     1.71945539     0.31135939
H      0.59549672    -1.33433047    -1.64865027
H      1.67378139     0.12999568    -1.45552927
H      1.94455338    -0.41600676     1.01420413
H      0.85897786    -1.87235549     0.80136153
H     -1.82115687    -0.21822604     1.08172502
H     -3.27144429     0.47111042    -0.79778152
H     -1.86754985     0.46207320    -1.89382268
H     -3.49175357    -2.00175767    -1.03003054
H     -2.17724775    -1.99057047    -2.23585153
      18
Molecule      14531 -1703.04312863   OC1(CC1)C1COC1
O     -0.09803534     1.35882160     0.21206006
C      0.03828640    -0.03160569     0.05726533
C      1.11583004    -0.58146988    -0.84132082
C      1.21989578    -0.73937805     0.66863568
C     -1.31618582    -0.68399190     0.08238727
C     -2.28512790    -0.31617913     1.23223950
O     -3.31663494     0.06157687     0.29819343
C     -2.42687172    -0.10110085    -0.82475066
H      0.77327515     1.76515212     0.19440161
H      0.90552881    -1.45917412    -1.44342731
H      1.78213201     0.13071171    -1.31866611
H      1.95485751    -0.13137566     1.18746324
H      1.08081812    -1.72515603     1.09993983
H     -1.19687807    -1.76276344    -0.03863038
H     -2.60311259    -1.13625475     1.88681835
H     -1.95230537     0.53181775     1.84176099
H     -2.16783635     0.85885838    -1.28601740
H     -2.84233874    -0.77326111    -1.58481613
      18
Molecule      14532 -1797.13754599   CC1(C#C)C2CCC12
C     -0.02532306     1.53403933     0.01417424
C      0.06317556     0.01386342     0.03738851
C     -1.10888388    -0.63133624    -0.50486472
C     -2.09785423    -1.14208571    -0.96194603
C      1.34618718    -0.76586621    -0.22530775
C      2.57739110    -0.03517161     0.32414277
C      1.92818195    -0.05171476     1.74745201
C      0.71236575    -0.78170637     1.16383382
H      0.86719877     2.00708960     0.42764818
H     -0.15242489     1.89155341    -1.01224598
H     -0.88779675     1.87328880     0.59602524
H     -2.96898436    -1.59572778    -1.36472841
H      1.35871406    -1.54438349    -0.97795455
H      3.47592594    -0.65424682     0.27930346
H      2.81043725     0.93920827    -0.11551350
H      2.48872986    -0.67956312     2.44331989
H      1.74067286     0.91193549     2.23039667
H      0.15881532    -1.57435442     1.65169805
      17
Molecule      14533 -1669.28123667   CC1(C#C)C2CCN12
C     -0.06795794     1.54663729     0.02380268
C      0.03394996     0.03182545    -0.05594194
C     -1.04570511    -0.63927689     0.63387659
C     -1.97208868    -1.15991128     1.19564483
C      0.59290952    -0.71518734    -1.22109242
C      1.71882029     0.03480847    -1.92664537
C      2.40921469     0.09621523    -0.54037278
N      1.31999595    -0.71979614     0.11055134
H      0.64819725     2.05853918    -0.61987430
H     -1.07184493     1.85697841    -0.27846415
H      0.08957859     1.88177287     1.05378120
H     -2.77911086    -1.63110832     1.69965056
H      0.09409574    -1.60232003    -1.59865676
H      2.25854773    -0.59620194    -2.63486012
H      1.45810862     0.97234163    -2.42610663
H      3.34268619    -0.46730451    -0.49287561
H      2.57133216     1.07895776    -0.08960596
      16
Molecule      14534 -1605.15792656   CC1(C#C)C2COC12
C      0.00398326     1.54583115     0.00108741
C      0.02984144     0.02718571    -0.04278271
C     -1.11642863    -0.63354480     0.52485687
C     -2.07369131    -1.17896934     1.00894709
C      0.64721559    -0.77043435    -1.20530976
C      1.91099141    -0.07735001    -1.69721249
O      2.44489696    -0.01661790    -0.34359997
C      1.32528144    -0.75324587     0.13795192
H      0.99192624     1.95258703    -0.22333739
H     -0.72129898     1.94949232    -0.71192059
H     -0.27996135     1.88548360     1.00102976
H     -2.92061361    -1.65514540     1.43695686
H      0.09900257    -1.55100612    -1.71347149
H      2.53827094    -0.72287989    -2.32121281
H      1.81942049     0.91188294    -2.15837970
H      1.48653945    -1.49827446     0.90787056
      17
Molecule      14535 -1715.48099381   CC1(C#N)C2CCC12
C     -0.03273750     1.53516688     0.01195601
C      0.07184993     0.01701956     0.04313149
C     -1.10001444    -0.63675532    -0.49669778
N     -2.04708714    -1.13874940    -0.93255402
C      1.34863471    -0.77342683    -0.22246829
C      2.57769767    -0.03611530     0.32240526
C      1.92987958    -0.05095931     1.74670545
C      0.71753935    -0.78827850     1.16563758
H      0.85982164     2.00872127     0.42266811
H     -0.16155467     1.88944421    -1.01496928
H     -0.89384852     1.87210877     0.59645919
H      1.35780264    -1.54917846    -0.97787746
H      3.47620083    -0.65432511     0.27698921
H      2.80669358     0.93641578    -0.12209468
H      2.49115378    -0.67674793     2.44305928
H      1.73748535     0.91190881     2.22809095
H      0.16068893    -1.57735939     1.65531403
      16
Molecule      14536 -1586.61941431   CC1(C#N)C2CCN12
C     -0.07743212     1.55023307     0.02405945
C      0.04083023     0.03852083    -0.06510227
C     -1.04069825    -0.64205161     0.62555886
N     -1.93129471    -1.14836126     1.16078290
C      0.59517412    -0.71874721    -1.22594799
C      1.72197467     0.03420944    -1.92622690
C      2.40875419     0.09311268    -0.53733362
N      1.31429810    -0.72313948     0.10726160
H      0.62924706     2.06311980    -0.62831664
H     -1.08588718     1.85507830    -0.26830126
H      0.09106227     1.88478443     1.05212998
H      0.09212551    -1.60277235    -1.60449392
H      2.26190538    -0.59667011    -2.63376291
H      1.46157054     0.97180177    -2.42465895
H      3.33892792    -0.47423457    -0.48532635
H      2.56901579     1.07347143    -0.08197149
      15
Molecule      14537 -1522.65486410   CC1(C#N)C2COC12
C     -0.00734719     1.53760757     0.00463873
C      0.03726500     0.02043878    -0.05060796
C     -1.10571933    -0.65125761     0.51701687
N     -2.02230534    -1.18398795     0.98127425
C      0.65538245    -0.78075651    -1.20964565
C      1.91024557    -0.06960186    -1.69943028
O      2.44283675    -0.01267675    -0.34314436
C      1.33554064    -0.76373557     0.13024126
H      0.98542143     1.94602930    -0.19186536
H     -0.71463614     1.94153148    -0.72533933
H     -0.31634608     1.87001268     0.99916737
H      0.10893291    -1.55984712    -1.72193085
H      2.54304597    -0.70660171    -2.32501931
H      1.80692923     0.92073626    -2.15382776
H      1.49719007    -1.50456817     0.90385082
      16
Molecule      14538 -1595.03557131   NC1(C#N)C2CCC12
N     -0.12681221     1.43442719     0.03157722
C     -0.07451054    -0.00447327     0.03065162
C      1.00910478    -0.60628450    -0.72509924
N      1.89101400    -1.03316768    -1.34168500
C     -0.46754169    -0.79890115     1.26639838
C     -1.55872781    -0.05577632     2.04665452
C     -2.46417012    -0.08801491     0.77409795
C     -1.35152114    -0.83023600     0.02384934
H      0.72779836     1.82370320     0.41794376
H     -0.22035859     1.79009707    -0.91495433
H      0.20194719    -1.55560524     1.65630293
H     -1.96214025    -0.66306817     2.85918900
H     -1.28820632     0.92989285     2.42924082
H     -3.34929787    -0.71248534     0.90954217
H     -2.76030587     0.87749736     0.36036694
H     -1.48195238    -1.61528308    -0.71067914
      15
Molecule      14539 -1462.71515962   NC1(C#N)C2CNC12
N     -0.09092301     1.44903642    -0.03332272
C     -0.06976194     0.00172451    -0.03479272
C      1.03556717    -0.57808473     0.68652385
N      1.93261047    -1.03977420     1.25273215
C     -1.35369314    -0.82007725     0.06397604
C     -2.45748513    -0.12242979    -0.73365495
N     -1.54168586    -0.00404828    -1.92392398
C     -0.54404561    -0.83063446    -1.22262836
H      0.86256943     1.79693291    -0.07024314
H     -0.53953615     1.73783466    -0.90315116
H     -1.49293042    -1.56650436     0.83469270
H     -3.30182711    -0.79158715    -0.91940234
H     -2.82422184     0.83632240    -0.35513658
H     -1.91954682    -0.47196208    -2.73908830
H      0.05309736    -1.58908721    -1.71472345
      14
Molecule      14540 -1400.00939340   NC1(C#N)C2COC12
N     -0.12256532     1.45026102    -0.25655407
C     -0.06482261     0.02245404    -0.14792815
C      1.09598661    -0.56228408     0.49228127
N      2.04307205    -0.98867479     1.00421635
C     -1.34846323    -0.78677100     0.07412876
C     -2.46536725    -0.12563545    -0.72971223
O     -1.67533897    -0.20373578    -1.95261127
C     -0.64507460    -0.86346519    -1.25248358
H      0.00555869     1.88831492     0.64974173
H      0.59769929     1.80099839    -0.87924757
H     -1.45179648    -1.49811269     0.88114919
H     -3.35713224    -0.75316564    -0.81730692
H     -2.72735002     0.90361696    -0.47560774
H     -0.06795715    -1.62854986    -1.75849395
      16
Molecule      14541 -1611.36587773   OC1(C#C)C2CCC12
O     -0.13845152     1.36315941    -0.02108380
C     -0.06303295    -0.03823927     0.02231115
C      1.02931308    -0.60552360    -0.73088243
C      1.96601756    -1.04785936    -1.34248165
C     -0.46564825    -0.81334317     1.26545765
C     -1.53459106    -0.03434694     2.04018068
C     -2.43970151    -0.03439870     0.76663431
C     -1.35385902    -0.80909353     0.00916318
H      0.67687059     1.71201195     0.35650867
H      2.78378723    -1.43991214    -1.89480358
H      0.17424109    -1.59472912     1.65751792
H     -1.96417848    -0.61761773     2.85692898
H     -1.22825449     0.94291310     2.42145830
H     -3.34535631    -0.62836813     0.90451062
H     -2.70593214     0.93929140     0.35130370
H     -1.51918044    -1.58765885    -0.72540654
      14
Molecule      14542 -1417.54891057   OC1(C#C)C2COC12
O     -0.03409426     1.38023402     0.00241375
C     -0.02339248    -0.01443438     0.01096382
C      1.07082959    -0.60253744     0.73284391
C      1.97625054    -1.11769844     1.33313827
C     -1.33444344    -0.81607917     0.05658400
C     -2.36909921    -0.04653939    -0.75082259
O     -1.45676518     0.04783472    -1.89296814
C     -0.50481781    -0.76813838    -1.20782087
H     -0.31504177     1.63525736    -0.88807345
H      2.78204994    -1.55996870     1.86497618
H     -1.51388996    -1.61099773     0.76645004
H     -3.24747843    -0.63767159    -1.02508877
H     -2.66735379     0.93778853    -0.37764180
H      0.06459462    -1.49268555    -1.77786045
      15
Molecule      14543 -1528.39218317   OC1(C#N)C2CCC12
O     -0.12417732     1.36248345    -0.02095485
C     -0.06777781    -0.03107804     0.03890991
C      1.02638571    -0.61234329    -0.71557635
N      1.92112960    -1.05051471    -1.30315615
C     -0.46953865    -0.81804735     1.27375814
C     -1.54328656    -0.04066004     2.04422048
C     -2.44151109    -0.03976530     0.76579563
C     -1.35161371    -0.81551531     0.01557156
H      0.63659002     1.71955094     0.45203812
H      0.17612446    -1.59370406     1.66756253
H     -1.97344120    -0.62944057     2.85602495
H     -1.24083953     0.93476684     2.43256188
H     -3.34700641    -0.63459862     0.89638638
H     -2.70394907     0.93324489     0.34746487
H     -1.50831886    -1.59016526    -0.72475706
      14
Molecule      14544 -1399.29717015   OC1(C#N)C2CNC12
O      0.00132953     1.35009058    -0.04496196
C     -0.03297145    -0.03633570    -0.00620521
C      1.06101226    -0.62352500     0.73087526
N      1.92282998    -1.11876671     1.32154329
C     -1.34505544    -0.82487470     0.06695262
C     -2.40555860    -0.05600023    -0.72406202
N     -1.45898411     0.07506858    -1.89067070
C     -0.51281590    -0.82419528    -1.20661282
H     -0.31949018     1.58069395    -0.93390203
H     -1.51769255    -1.58644198     0.81532011
H     -3.26906986    -0.68380498    -0.95771724
H     -2.74041450     0.90174489    -0.31624889
H     -1.83488486    -0.32716772    -2.74081407
H      0.07188888    -1.57939510    -1.71712934
      13
Molecule      14545 -1333.63081426   OC1(C#N)C2COC12
O     -0.02995429     1.36289336     0.02466400
C     -0.03722402    -0.02548826     0.01020027
C      1.06045972    -0.63036474     0.72642580
N      1.92959577    -1.14045235     1.29350061
C     -1.34460825    -0.82834444     0.04978363
C     -2.36930429    -0.04021050    -0.75432172
O     -1.45256934     0.04540067    -1.89557429
C     -0.51635819    -0.78064721    -1.21309294
H     -0.23081221     1.64366060    -0.87942812
H     -1.53054353    -1.62100738     0.76045682
H     -3.25216390    -0.62181774    -1.03130867
H     -2.65385452     0.94559816    -0.37693073
H      0.06075578    -1.50090969    -1.78042898
      18
Molecule      14546 -1775.69491993   CC1(C=O)C2CCC12
C     -0.05781900     1.55432898     0.08452309
C      0.04032282     0.04497291     0.09060156
C     -1.17000266    -0.65142873    -0.42473661
O     -2.16576267    -0.09851717    -0.82326074
C      1.30198394    -0.75436326    -0.22838174
C      2.55868918    -0.03707444     0.28223997
C      1.96283726    -0.07006565     1.72664075
C      0.72306780    -0.78628155     1.17468410
H      0.84496740     2.03426510     0.46560014
H     -0.23586862     1.91770062    -0.93171486
H     -0.90358787     1.88099599     0.69647185
H     -1.09578376    -1.76516130    -0.41934808
H      1.29012248    -1.52347493    -0.99236207
H      3.45021071    -0.66138710     0.19402547
H      2.77719092     0.94128902    -0.15425536
H      2.54302734    -0.71159636     2.39310891
H      1.79445930     0.88690404     2.22794582
H      0.18853084    -1.58424569     1.67754577
      17
Molecule      14547 -1648.39834905   CC1(C=O)C2CCN12
C     -0.06245955     1.60156519    -0.00824560
C      0.02797990     0.09507352    -0.05511385
C     -1.07951718    -0.62277996     0.66048525
O     -2.07671927    -0.09297797     1.08061652
C      0.57904502    -0.70741392    -1.18917277
C      1.72677103     0.00124468    -1.90357067
C      2.40030405     0.08885148    -0.51115569
N      1.28623029    -0.69160957     0.14374854
H      0.52848678     2.09380432    -0.78138817
H     -1.10866406     1.89038481    -0.13291487
H      0.26300488     1.97587693     0.96802011
H     -0.89798267    -1.71342268     0.77491883
H      0.07333699    -1.59699133    -1.55558115
H      2.26061937    -0.66209967    -2.58610478
H      1.48938994     0.92875208    -2.43148760
H      3.32597021    -0.48385093    -0.43426886
H      2.56161989     1.08151740    -0.08319113
      16
Molecule      14548 -1582.40506072   CC1(C=O)C2COC12
C     -0.04283283     1.55285075    -0.09325210
C     -0.00452318     0.04336745    -0.11872663
C     -1.19432358    -0.65809585     0.42710364
O     -2.16553429    -0.10861429     0.88753235
C      0.66899648    -0.78392788    -1.22789342
C      1.95394254    -0.08953856    -1.66584869
O      2.42369527    -0.02165577    -0.28892894
C      1.28101857    -0.75026996     0.13776285
H      0.96341189     1.96839413    -0.17227973
H     -0.65712090     1.94872808    -0.90782321
H     -0.48748458     1.89038679     0.84604424
H     -1.13190235    -1.77192001     0.39213988
H      0.15470608    -1.57125455    -1.76248122
H      2.60991601    -0.73922674    -2.25383339
H      1.87892768     0.89640696    -2.13511001
H      1.40779006    -1.48322062     0.92611850
      16
Molecule      14549 -1592.58828438   OC1(C=O)C2CCC12
O     -0.12192250     1.36786812     0.01224624
C     -0.09116685    -0.01708054     0.01587385
C      1.00935796    -0.58208220    -0.79012413
O      1.79186613     0.12727776    -1.38456481
C     -0.45464189    -0.81781575     1.25330724
C     -1.51413611    -0.03997555     2.04541872
C     -2.44543657    -0.06403919     0.79036694
C     -1.36600037    -0.84134959     0.02511750
H      0.62575700     1.63110292    -0.54821959
H      1.07870287    -1.68828825    -0.82022025
H      0.20263587    -1.58436415     1.64901257
H     -1.92015061    -0.62145317     2.87514266
H     -1.20211459     0.94139263     2.40776343
H     -3.34645681    -0.65827024     0.95302903
H     -2.71963350     0.90219330     0.36264791
H     -1.53995574    -1.62935322    -0.69943758
      14
Molecule      14550 -1396.28763474   OC1(C=O)C2COC12
O     -0.12844866     1.37563686     0.04874399
C     -0.09658549    -0.00231267     0.03448143
C      1.03507511    -0.59110258     0.77453565
O      1.86418431     0.10654149     1.31872059
C     -1.38277690    -0.81725996     0.03796011
C     -2.38909870    -0.07938185    -0.84456210
O     -1.45894039    -0.07086888    -1.96433945
C     -0.52054351    -0.80255678    -1.20367174
H      0.67311010     1.63830363     0.52934623
H      1.09563099    -1.69807499     0.79313883
H     -1.60914332    -1.58669480     0.76478809
H     -3.26756685    -0.68337802    -1.08982373
H     -2.67964010     0.92825456    -0.53682475
H      0.09241004    -1.53960432    -1.71147010
      20
Molecule      14551 -1890.41620105   CC1(CO)C2CCC12
C     -0.06681398     1.58489700     0.14364896
C      0.01507032     0.07104546     0.08212103
C     -1.24279202    -0.56883834    -0.47036704
O     -1.40615276    -0.15639404    -1.82364911
C      1.26587935    -0.69033151    -0.28920048
C      2.53634837    -0.02437172     0.25349306
C      1.94651230    -0.10817375     1.69920361
C      0.68918699    -0.78060383     1.13181800
H      0.86417288     2.04784633     0.47631778
H     -0.30964008     1.98371018    -0.84520975
H     -0.85779697     1.90019860     0.83518115
H     -1.16291762    -1.66546143    -0.40171600
H     -2.10888676    -0.26143932     0.13800778
H     -2.27310599    -0.44666926    -2.12146516
H      1.24393078    -1.42669327    -1.08431540
H      3.41935663    -0.65684035     0.13824833
H      2.77440728     0.96999244    -0.13719708
H      2.52506020    -0.77910654     2.33787707
H      1.79830417     0.83360167     2.23697303
H      0.16714733    -1.60564091     1.60510238
      19
Molecule      14552 -1767.88932964   CC1(CO)C2CCN12
C     -0.21107393     1.62869837    -0.19952166
C     -0.10710965     0.11916067    -0.16149078
C     -1.26679389    -0.54784909     0.56801063
O     -1.21205998    -0.27624406     1.95639559
C      0.56416999    -0.71146563    -1.18443410
C      1.78915868    -0.03667051    -1.80108231
C      2.31833640     0.11690707    -0.35344007
N      1.13378622    -0.60704579     0.23043541
H      0.64608227     2.11954967    -0.66194620
H     -1.10187253     1.92047851    -0.76640380
H     -0.32565217     2.01204938     0.81884597
H     -2.22424436    -0.15530501     0.20909880
H     -1.24811572    -1.63045322     0.37275204
H     -0.33346030    -0.56700137     2.23260176
H      0.12509685    -1.63617686    -1.54956376
H      2.39332297    -0.72107986    -2.39877824
H      1.60675578     0.86943743    -2.38574630
H      3.22195228    -0.46394242    -0.15872880
H      2.46456611     1.12919048     0.03434069
      18
Molecule      14553 -1698.31233474   CC1(CO)C2COC12
C     -0.02184458     1.58791165    -0.09812306
C     -0.00638099     0.07420137    -0.07480301
C     -1.25464098    -0.58390970     0.49473994
O     -1.48078857    -0.28819352     1.86492640
C      0.62672109    -0.76560904    -1.18017677
C      1.93204726    -0.13452197    -1.64976617
O      2.41498363    -0.01392685    -0.28407430
C      1.25352893    -0.69663830     0.19757581
H      0.96229907     1.98922902    -0.34665925
H     -0.75140163     1.97195237    -0.82049088
H     -0.28113606     1.98486974     0.89032929
H     -2.12750948    -0.30987192    -0.11939978
H     -1.15542941    -1.67396649     0.44299032
H     -1.73846645     0.63575494     1.93286389
H      0.10248561    -1.57028650    -1.67994367
H      2.56555362    -0.82651922    -2.21571516
H      1.88689236     0.83101390    -2.16699019
H      1.38512744    -1.41962280     0.99498489
      22
Molecule      14554 -2078.64519640   CCC1(C)C2CCC12
C      0.11648898     1.38510832    -0.35658701
C     -0.04183263    -0.01951371     0.24213767
C     -1.44375230    -0.59748130     0.09557262
C     -2.50077105     0.12348927     0.92136290
C     -1.97363895    -1.13375270    -1.21358648
C     -0.89755743    -1.85377146    -2.03940251
C     -0.64382196    -2.82301120    -0.83969212
C     -1.71221527    -2.08040207    -0.02839823
H      1.14879627     1.73656512    -0.26143564
H     -0.14268203     1.38864459    -1.42075419
H     -0.52579199     2.11737120     0.14233234
H      0.69288515    -0.68262395    -0.22343177
H      0.21579661     0.00686045     1.30968319
H     -2.59994579     1.17324436     0.62614302
H     -3.48317808    -0.34422698     0.80145339
H     -2.24785200     0.09993162     1.98787017
H     -2.92369014    -0.79192050    -1.60986541
H     -1.31241999    -2.37473063    -2.90514397
H     -0.05266984    -1.24649412    -2.38000970
H     -0.94369553    -3.84655082    -1.07597158
H      0.36696685    -2.85417524    -0.41968232
H     -2.43237505    -2.56369776     0.62317798
      20
Molecule      14555 -1886.69506990   CCC1(C)C2COC12
C     -0.38084621     1.39004924    -0.04888192
C      0.21970064    -0.01609572     0.08101002
C      0.80924385    -0.55093242    -1.21467434
C      2.00905542     0.20927694    -1.75831715
C      0.88957760    -2.04536924    -1.52515461
C     -0.37552110    -2.76981601    -1.08352474
O     -1.22066919    -1.79173944    -1.74753688
C     -0.06303938    -1.14261871    -2.28508730
H      0.37033946     2.13708056    -0.32367509
H     -1.16668884     1.40626806    -0.81094169
H     -0.82725817     1.70831314     0.89829643
H      1.00096933    -0.01689269     0.85274364
H     -0.56489290    -0.69181095     0.43029453
H      2.84516619     0.17614353    -1.05035610
H      2.35884304    -0.22096390    -2.70271403
H      1.76878532     1.26036997    -1.94506596
H      1.80804742    -2.52305421    -1.84117854
H     -0.49257623    -3.75312554    -1.55359641
H     -0.58694202    -2.84986236    -0.01061719
H     -0.10486151    -0.81719263    -3.31965167
      20
Molecule      14556 -1892.59867899   CCC1(O)C2CCC12
C      0.06624264     1.45786936    -0.28264005
C      0.01015034     0.00060872     0.19332933
C     -1.37570705    -0.60390687     0.07301395
O     -2.33366718     0.03465919     0.89255083
C     -1.97630164    -1.14930834    -1.20165603
C     -0.95263776    -1.91288275    -2.05103413
C     -0.65610028    -2.84758733    -0.83052804
C     -1.68090579    -2.07062729     0.00154398
H      1.07680811     1.86574379    -0.18809092
H     -0.23344420     1.54358927    -1.33302791
H     -0.59705784     2.09509137     0.31225873
H      0.73223856    -0.59403854    -0.37367818
H      0.31427993    -0.05579229     1.24564978
H     -2.55837663     0.87635438     0.48243110
H     -2.93608340    -0.78196903    -1.54754890
H     -1.41623747    -2.45664123    -2.87712284
H     -0.11564324    -1.33228532    -2.45284522
H     -0.97146618    -3.87562917    -1.02107267
H      0.37109138    -2.87114100    -0.45247266
H     -2.37876943    -2.49620948     0.71232134
      18
Molecule      14557 -1699.95766457   CCC1(O)C2COC12
C      0.04928792     1.49925672     0.19724493
C      0.02256016    -0.00392364    -0.10883290
C     -1.37033334    -0.59029265    -0.02712419
O     -2.33004385     0.00926251    -0.86526346
C     -1.68574559    -2.06923210     0.07900517
C     -0.73123417    -2.75710486     1.04342138
O     -0.98077525    -1.75611199     2.07212199
C     -1.96877197    -1.13651924     1.24441921
H      1.07057614     1.88819395     0.15509356
H     -0.54263501     2.06704187    -0.52903543
H     -0.34400470     1.70591367     1.19873233
H      0.42531523    -0.18568611    -1.11277466
H      0.66851245    -0.52527398     0.60293482
H     -2.50601575     0.89414022    -0.52727375
H     -2.36233317    -2.54355201    -0.61809238
H     -1.08589142    -3.73888664     1.37645681
H      0.32835112    -2.82140217     0.77037862
H     -2.88870530    -0.78939922     1.70261361
      20
Molecule      14558 -1888.77714632   COC1(C)C2CCC12
C      0.10889261     1.16156430    -0.30302155
O     -0.07241295    -0.12371586     0.25748969
C     -1.36151390    -0.65448109     0.09320563
C     -2.43891229     0.04061128     0.90341934
C     -1.78278111    -1.22903183    -1.23437859
C     -0.58661183    -1.83081380    -1.98443342
C     -0.27296407    -2.73846714    -0.75364762
C     -1.47490071    -2.13934823    -0.01522431
H      1.17918301     1.37886544    -0.26147748
H     -0.22392232     1.19887247    -1.34997047
H     -0.42598954     1.94052426     0.25857294
H     -2.59840428     1.07110374     0.56979693
H     -3.39254565    -0.48652202     0.81002308
H     -2.16037964     0.06368435     1.96188662
H     -2.74041127    -0.98209617    -1.68026725
H     -0.89421264    -2.41174805    -2.85658272
H      0.19557114    -1.13003880    -2.28926330
H     -0.40497384    -3.79902836    -0.97768962
H      0.69601262    -2.59000497    -0.27213851
H     -2.15913259    -2.69263664     0.61905529
      18
Molecule      14559 -1695.31911457   COC1(C)C2COC12
C     -0.46573370     1.04219241    -0.03648422
O      0.38787366    -0.08492243     0.07986868
C      0.82368439    -0.60289216    -1.14077180
C      2.02888982     0.09274715    -1.73895591
C      0.77379521    -2.10150570    -1.31048300
C     -0.51527379    -2.62666159    -0.68659712
O     -1.32420316    -1.68591916    -1.44810692
C     -0.16140642    -1.19935011    -2.11135633
H      0.03437094     1.89195737    -0.52252463
H     -1.37587530     0.79082966    -0.59329678
H     -0.73520478     1.33626546     0.98072201
H      2.88423068     0.02230822    -1.05967774
H      2.31189723    -0.35908868    -2.69473173
H      1.82319867     1.15270008    -1.91960360
H      1.62866306    -2.69568037    -1.60638975
H     -0.75682949    -3.65389290    -0.97890284
H     -0.63307275    -2.49332958     0.39242445
H     -0.24109067    -0.95607714    -3.16631465
      18
Molecule      14560 -1705.62282005   OCC1(O)C2CCC12
O      0.20863102     0.86699910     0.80285982
C     -0.08352193     0.29160992    -0.47471116
C     -1.44491381    -0.36067816    -0.43428994
O     -2.43114527     0.54716662    -0.01484574
C     -1.99239642    -1.34404720    -1.41324539
C     -0.93119290    -2.32213513    -1.93012021
C     -0.63678410    -2.76777986    -0.45841937
C     -1.69669541    -1.77956851     0.04206010
H      0.31765088     0.13883241     1.42488947
H     -0.09659960     1.13210027    -1.17572071
H      0.70354759    -0.40361353    -0.78850002
H     -2.02968819     1.03146669     0.71920777
H     -2.95147755    -1.14347343    -1.87548122
H     -1.36764876    -3.13126594    -2.51912198
H     -0.10142762    -1.89505596    -2.50239290
H     -0.91852697    -3.80860818    -0.28446660
H      0.38566727    -2.63002638    -0.08881578
H     -2.40484073    -1.94889832     0.84411115
      16
Molecule      14561 -1513.24347708   OCC1(O)C2COC12
O      0.00024603     1.38777248     0.07025766
C      0.05670506    -0.02623979    -0.14359177
C     -1.33660570    -0.59570741    -0.03754437
O     -2.26105665     0.07210031    -0.84912481
C     -1.70030651    -2.05320371     0.10381646
C     -0.74327227    -2.76243204     1.05143992
O     -0.91985413    -1.73565223     2.06982125
C     -1.91566072    -1.09413468     1.26549988
H     -0.14164687     1.52855216     1.01288915
H      0.44214316    -0.15588373    -1.15971817
H      0.73966515    -0.51081109     0.56136695
H     -2.03501238     1.00863675    -0.76077072
H     -2.41395466    -2.51407311    -0.56522914
H     -1.12895693    -3.72302210     1.41103671
H      0.30405313    -2.87791019     0.74983591
H     -2.80993704    -0.70644427     1.73977045
      10
Molecule      14562 -1261.51679857   C#CC#CC#CC#C
C      0.10355328    -7.69531315    -0.04210294
C      0.09099830    -6.48522420    -0.03187608
C      0.07497813    -5.13513849    -0.02329749
C      0.05988549    -3.91380099    -0.01600597
C      0.04257728    -2.57244345    -0.00867480
C      0.02485512    -1.35118518    -0.00320643
C      0.00112543    -0.00122353     0.00057391
C     -0.02017492     1.20880208     0.00530745
H      0.11217991    -8.75762090    -0.05329408
H     -0.03509160     2.27097862     0.01118681
       9
Molecule      14563 -1172.04210591   C#CC#CC#CC#N
C      0.08568365    -6.31484486    -0.03589836
C      0.07097699    -5.10539502    -0.02609071
C      0.05435372    -3.75570657    -0.01662968
C      0.03780103    -2.53556466    -0.01003255
C      0.01919975    -1.19330313    -0.00309396
C      0.00168829     0.02500296     0.00244602
C     -0.01708964     1.38212691     0.00923333
N     -0.03346902     2.54627582     0.01438171
H      0.09996833    -7.37719684    -0.04193579
       8
Molecule      14564 -1080.30084905   N#CC#CC#CC#N
N      0.08710749    -6.27688855    -0.03249347
C      0.07112755    -5.11375286    -0.02612505
C      0.05253421    -3.75521630    -0.01867495
C      0.03601670    -2.53882527    -0.01198357
C      0.01777793    -1.19391134    -0.00457863
C      0.00131908     0.02248048     0.00212583
C     -0.01692079     1.38102131     0.00962074
N     -0.03252967     2.54416272     0.01602795
      14
Molecule      14565 -1512.73205687   C#CCC#CCC#C
C     -0.07172622    -1.10658303    -0.67689713
C     -0.01823310    -0.00560129    -0.20155035
C      0.03191410     1.33629509     0.38236500
C      1.37004116     1.93079404     0.37230906
C      2.46465381     2.42613089     0.36452981
C      3.80279035     3.02062447     0.35544715
C      3.84193086     4.36871570    -0.21488270
C      3.88646597     5.47473712    -0.67932886
H     -0.11468538    -2.07979615    -1.09925031
H     -0.66184308     1.99345515    -0.16001150
H     -0.34524159     1.29659502     1.41361632
H      4.19954651     3.04929283     1.37968572
H      4.48601156     2.36939434    -0.20708192
H      3.92146262     6.45243088    -1.09195650
      13
Molecule      14566 -1429.92214228   C#CCC#CCC#N
C     -0.06156420    -1.19212149     0.40639480
C     -0.02152512    -0.02761495     0.11877857
C      0.01354625     1.39223082    -0.23495047
C      1.36318558     1.96021349    -0.23168615
C      2.46738193     2.43218041    -0.22766473
C      3.81497029     2.99594656    -0.22361525
C      3.88936119     4.30531467     0.43867250
N      3.96076038     5.33531919     0.95517120
H     -0.09534619    -2.22212763     0.66268571
H     -0.43995843     1.53388140    -1.22540909
H     -0.61690986     1.95920694     0.46356008
H      4.51194271     2.31578617     0.28271994
H      4.18920577     3.10961108    -1.24916174
      12
Molecule      14567 -1346.38180667   N#CCC#CCC#N
N     -0.09947102    -1.13685851    -0.46909468
C     -0.04977534    -0.01247704    -0.21280168
C     -0.00022783     1.41780013     0.11670582
C      1.35831868     1.95558913     0.10795228
C      2.47133442     2.40417661     0.09973559
C      3.82985509     2.94197939     0.08832637
C      3.87325159     4.37571434    -0.22670088
N      3.91816220     5.50278619    -0.47181639
H     -0.62740897     1.96093845    -0.60156741
H     -0.46341836     1.56245485     1.10092324
H      4.31173244     2.78681963     1.06191431
H      4.44315617     2.40664349    -0.64757345
      13
Molecule      14568 -1442.42275841   C#CC#CCCC#N
C      0.04476007    -3.77722307    -0.01874286
C      0.02525285    -2.57015616    -0.01195187
C      0.00415067    -1.20960726    -0.00424384
C     -0.01878884    -0.00001683     0.00258900
C     -0.01980689     1.45284522     0.01038432
C      1.42145505     2.03009165    -0.00090889
C      1.42114799     3.49065527     0.00711089
N      1.39877338     4.64578094     0.01339632
H      0.06055397    -4.83898799    -0.02480440
H     -0.56655899     1.83425713    -0.85997418
H     -0.54900585     1.82484684     0.89553634
H      1.97364408     1.66688117     0.87139455
H      1.95604024     1.67639062    -0.88797588
      14
Molecule      14569 -1525.20506258   C#CCCC#CC#C
C      0.01837842    -1.22782623    -0.00478919
C     -0.02205370    -0.02675715     0.00209791
C     -0.02898971     1.42958639     0.00995801
C      1.40915247     2.01816579    -0.00064196
C      1.41436221     3.47139661     0.00707889
C      1.39463752     4.68154161     0.01379769
C      1.37770957     6.04218578     0.02144111
C      1.36246775     7.24963236     0.02820900
H      0.03542521    -2.28954097    -0.01054836
H     -0.57626900     1.80919067    -0.86018752
H     -0.55949565     1.79979846     0.89442050
H      1.95671894     1.63695530     0.86947674
H      1.93994648     1.64634226    -0.88509792
H      1.34995442     8.31116254     0.03425817
      13
Molecule      14570 -1438.19020704   C#CCCC#CC#N
C      0.02166175    -1.22089469    -0.00489751
C     -0.02221880    -0.02028572     0.00208585
C     -0.03369094     1.43550181     0.00999610
C      1.40662669     2.01969181    -0.00049590
C      1.41601139     3.47166583     0.00719696
C      1.39691347     4.67977232     0.01393675
C      1.38389432     6.04486557     0.02160451
N      1.37174554     7.20651890     0.02817880
H      0.04071599    -2.28281220    -0.01073698
H     -0.58005112     1.81480224    -0.86070990
H     -0.56344871     1.80538781     0.89489639
H      1.95587290     1.64411717     0.87048430
H      1.93926262     1.65353464    -0.88568677
      12
Molecule      14571 -1354.41643791   N#CCCC#CC#N
N      0.01007327    -1.17570494    -0.00429644
C     -0.01886201    -0.02098042     0.00210219
C     -0.02667613     1.43931989     0.00991292
C      1.41520001     2.01467181    -0.00049725
C      1.41703942     3.46686606     0.00720584
C      1.39550539     4.67420505     0.01388331
C      1.37778157     6.03977078     0.02136806
N      1.36097719     7.20102217     0.02786529
H     -0.57862554     1.80048365    -0.86329151
H     -0.56219969     1.79114628     0.89704959
H      1.96421601     1.64024587     0.87096097
H      1.94779771     1.64959910    -0.88599892
      18
Molecule      14572 -1796.56462985   C#CCCCCC#C
C     -0.01975098    -1.24962934    -0.00446796
C     -0.03521311    -0.04772962     0.00243771
C     -0.01895621     1.40994991     0.01065361
C      1.40686183     1.99717651    -0.00086831
C      1.40727699     3.52739962     0.00788343
C      2.83309135     4.11462527    -0.00361273
C      2.84927787     5.57230171     0.00463266
C      2.83425796     6.77420802     0.01150186
H     -0.01966355    -2.31124669    -0.01042714
H     -0.57549785     1.78622010    -0.85795759
H     -0.55718321     1.77614973     0.89496668
H      1.95491053     1.61594014     0.86902659
H      1.93659253     1.62598141    -0.88631439
H      0.85924885     3.90864456    -0.86202019
H      0.87753727     3.89860021     0.89332221
H      3.38961392     3.73835603     0.86501077
H      3.37133797     3.74841229    -0.88791137
H      2.83448043     7.83582969     0.01671451
      17
Molecule      14573 -1714.79638098   C#CCCCCC#N
C     -0.01638135    -1.24196874    -0.00425522
C     -0.03428005    -0.04032962     0.00235289
C     -0.02019960     1.41710183     0.01044905
C      1.40656233     2.00186059    -0.00088152
C      1.40597359     3.53233394     0.00771961
C      2.83609571     4.10789282    -0.00358036
C      2.85440026     5.56905019     0.00470481
N      2.84906794     6.72456943     0.01086587
H     -0.01568817    -2.30369153    -0.00985930
H     -0.57606266     1.79348624    -0.85847861
H     -0.55808350     1.78359560     0.89477924
H      1.95401320     1.62128981     0.86949659
H      1.93604204     1.63114217    -0.88649459
H      0.86070742     3.91463160    -0.86278321
H      0.87859486     3.90476301     0.89338841
H      3.39683830     3.74881643     0.86750916
H      3.37892375     3.75878483    -0.88995610
      16
Molecule      14574 -1585.09707634   C#CCCNCC#N
C     -0.03529168    -1.20981107    -0.01570380
C     -0.03294792    -0.00837809     0.00527996
C      0.00544323     1.44755747     0.03121411
C      1.44036323     1.99642417    -0.03332076
N      1.41968477     3.45461779     0.01471924
C      2.75749483     4.03431289     0.01606229
C      2.69729075     5.49861818     0.01430809
N      2.65122070     6.65226647    -0.01118518
H     -0.05266186    -2.27136520    -0.03265881
H     -0.57389275     1.84453561    -0.81375832
H     -0.47556283     1.82798805     0.93958079
H      2.00191042     1.63332889     0.83529337
H      1.94683164     1.59503588    -0.92849504
H      0.89699038     3.82092331    -0.77540633
H      3.28070758     3.71151739     0.92492070
H      3.38932252     3.71967666    -0.83508760
      16
Molecule      14575 -1601.68277912   C#CCCOCC#C
C     -0.01889024    -1.18592390    -0.00405965
C     -0.01427198     0.01573677     0.00200569
C      0.02856485     1.47152730     0.00908929
C      1.46406556     2.00656574    -0.00126550
O      1.38752484     3.41585840     0.00665160
C      2.66296215     4.02800286    -0.00180853
C      2.51998063     5.47763608     0.00720842
C      2.43182504     6.67496718     0.01440068
H     -0.03893154    -2.24743989    -0.00914699
H     -0.50048672     1.87401750    -0.86262977
H     -0.48448536     1.86500269     0.89437696
H      2.01234769     1.63651057     0.87976321
H      1.99614193     1.64559003    -0.89589162
H      3.25025549     3.70725807     0.87574424
H      3.23400300     3.71666600    -0.89336785
H      2.34666719     7.73350402     0.02116301
      15
Molecule      14576 -1517.97991855   C#CCCOCC#N
C     -0.03821481    -1.16462758    -0.00358011
C     -0.02328259     0.03672610     0.00236356
C      0.03384955     1.49198192     0.00940094
C      1.47640590     2.00472863    -0.00157528
O      1.41986681     3.42058753     0.00624721
C      2.69499818     4.01036072    -0.00260954
C      2.55192013     5.46928953     0.00624360
N      2.47293169     6.62086463     0.01260118
H     -0.06934317    -2.22598064    -0.00847627
H     -0.49005267     1.90061616    -0.86248289
H     -0.47347578     1.89147217     0.89520695
H      2.02020867     1.63255909     0.88015647
H      2.00344034     1.64169660    -0.89718727
H      3.28782923     3.71036303     0.87717349
H      3.27135709     3.71936775    -0.89626913
      16
Molecule      14577 -1586.93505158   C#CCNCCC#N
C      0.06776841    -0.19631391     1.32303528
C      0.08032480     0.42516929     0.29351263
C      0.15552080     1.20002675    -0.95191411
N      1.33383161     2.06248897    -1.08269854
C      1.42350306     3.09951941    -0.06089312
C      2.61232983     4.02279199    -0.38160237
C      2.74230724     5.11478839     0.57896837
N      2.83008946     5.97431841     1.34612144
H      0.04157390    -0.74920334     2.22962251
H      0.14109213     0.51605276    -1.80821744
H     -0.73792979     1.82968855    -1.04656916
H      2.16544634     1.47924722    -1.04278360
H      0.49808770     3.68568366    -0.08790785
H      1.52393453     2.70740700     0.96295395
H      3.54676730     3.44818544    -0.38201589
H      2.49276221     4.43530391    -1.38861403
      15
Molecule      14578 -1519.34851671   C#CCOCCC#N
C      0.06013762    -1.19235715    -0.00532766
C      0.05268391     0.00802562     0.00134625
C      0.00719207     1.46287849     0.00986539
O      1.32546219     1.98608200     0.00039057
C      1.34818792     3.39355606     0.00794129
C      2.82501058     3.80541251    -0.00384914
C      2.98787867     5.25554524     0.00268830
N      3.09610555     6.40572045     0.00794091
H      0.07292977    -2.25444600    -0.01152947
H     -0.55408578     1.82463840    -0.86795640
H     -0.53746188     1.81478580     0.90204672
H      0.83207993     3.80647620    -0.87307409
H      0.84900812     3.79666911     0.90313772
H      3.32690488     3.37756314     0.86998208
H      3.31010332     3.38736499    -0.89180260
      16
Molecule      14579 -1632.42133046   N#CCCCCC#N
N     -0.03078972    -1.19184886    -0.00444774
C     -0.03972016    -0.03652363     0.00228183
C     -0.02371869     1.42451685     0.01035603
C      1.40751264     1.99702523    -0.00070675
C      1.40675836     3.52752531     0.00770130
C      2.83798797     4.10006660    -0.00334118
C      2.85382510     5.56109531     0.00431478
N      2.84500387     6.71641924     0.01105428
H     -0.58385511     1.78349005    -0.86108887
H     -0.56631020     1.77361276     0.89677691
H      1.95193885     1.61505583     0.87030939
H      1.93451967     1.62467239    -0.88647784
H      0.86236303     3.90951955    -0.86332391
H      0.87973015     3.89988705     0.89345746
H      3.39806051     3.74125304     0.86821754
H      3.38066929     3.75083468    -0.88964612
      15
Molecule      14580 -1502.40450602   N#CCCNCC#N
N     -0.05608631    -1.15699883    -0.03364431
C     -0.04230464    -0.00207228    -0.01033113
C      0.00330189     1.45706490     0.01829489
C      1.44282895     1.99193260    -0.07360845
N      1.42248670     3.44757179    -0.01539918
C      2.76152189     4.02789531     0.02375392
C      2.69589441     5.49145943     0.03283322
N      2.64417027     6.64488419     0.01579003
H     -0.59684941     1.84095970    -0.81565344
H     -0.46202144     1.82074513     0.93982611
H      2.01719321     1.62177963     0.78304264
H      1.92849652     1.59059543    -0.97951360
H      0.91863352     3.82343901    -0.81326634
H      3.26200713     3.69766295     0.94240711
H      3.41179397     3.72103374    -0.81524840
      14
Molecule      14581 -1434.92715780   N#CCCOCC#N
N     -0.04486543    -1.11907970    -0.00393927
C     -0.01785368     0.03567717     0.00184182
C      0.04554564     1.49365542     0.00902528
C      1.49273679     1.99711010    -0.00205660
O      1.42567251     3.40851467     0.00615212
C      2.69828807     4.01124750    -0.00255387
C      2.53751322     5.46743966     0.00701306
N      2.44176249     6.61761075     0.01432588
H     -0.48280221     1.88746029    -0.86516872
H     -0.46605001     1.87802747     0.89726399
H      2.03436386     1.62294641     0.87979621
H      2.01740869     1.63248404    -0.89803802
H      3.29158995     3.71520424     0.87745893
H      3.27480627     3.72498801    -0.89684099
      10
Molecule      14582 -1226.42207650   O=CC#CC#CC#C
O     -0.11201393    -0.03537524     0.00213637
C     -0.02673905     1.17170595     0.00819938
C      1.21796804     1.89337311     0.00016503
C      2.25617853     2.52848310    -0.00632595
C      3.40542912     3.23023451    -0.01347903
C      4.44694854     3.86421909    -0.01982412
C      5.60038452     4.56758083    -0.02673115
C      6.63314958     5.19722340    -0.03278819
H     -0.92492687     1.82072065     0.02064460
H      7.54086342     5.74942200    -0.03811566
       9
Molecule      14583 -1135.66287196   O=CC#CC#CC#N
O     -0.09269633    -0.03593327     0.00274547
C     -0.02935267     1.17018296     0.00824202
C      1.21613489     1.90269869     0.00024497
C      2.25428125     2.53433679    -0.00624381
C      3.40653478     3.23506593    -0.01340383
C      4.44518854     3.86696491    -0.01965740
C      5.60500812     4.57551328    -0.02670577
N      6.59708377     5.18283187    -0.03277220
H     -0.93228514     1.81038923     0.01996045
      10
Molecule      14584 -1191.09956849   O=CC#CC#CC=O
O     -0.22371882     0.17261280     0.68670960
C     -0.02209515     1.14936473     0.00403253
C      1.21152061     1.89531228     0.01573643
C      2.24278508     2.53823329     0.00937601
C      3.38948914     3.25195500     0.00242902
C      4.42075221     3.89488035    -0.00369584
C      5.65401244     4.64102405    -0.03055259
O      5.86801835     5.61121311     0.65769065
H     -0.78416338     1.54962606    -0.69310543
H      6.40332873     4.24752266    -0.74514351
      14
Molecule      14585 -1492.34992180   O=CC#CCCC#C
O     -0.10344269    -0.06180535     0.00352842
C     -0.02143093     1.14499039     0.00744277
C      1.21691353     1.88019943     0.00057505
C      2.24319458     2.51773363    -0.00613775
C      3.46995320     3.29744234    -0.01378305
C      3.21188230     4.82789219    -0.00238206
C      4.45359382     5.58878447    -0.01049543
C      5.49589024     6.18661928    -0.01721671
H     -0.92721872     1.78524239     0.01681433
H      4.08166831     3.02556879     0.85444116
H      4.06417420     3.03571747    -0.89715132
H      2.60066399     5.09359971    -0.87228568
H      2.61826105     5.08348721     0.88261498
H      6.40819665     6.73018654    -0.02271980
      13
Molecule      14586 -1409.08631787   O=CC#CCCC#N
O     -0.09483346    -0.05624974     0.00268271
C     -0.02116195     1.15010909     0.00733786
C      1.21787647     1.88888616     0.00133152
C      2.24572207     2.52261286    -0.00564178
C      3.47750668     3.29412736    -0.01325691
C      3.21146244     4.82204969    -0.00270628
C      4.45477642     5.58858973    -0.01075520
N      5.44948147     6.17599220    -0.01706878
H     -0.92854845     1.78710831     0.01660894
H      4.08737280     3.02249381     0.85610582
H      4.07062868     3.03175871    -0.89693328
H      2.61312621     5.10132913    -0.87554601
H      2.62999553     5.09211532     0.88433734
      14
Molecule      14587 -1490.22015466   O=CCC#CCC#C
O     -0.68489854     0.76890836     0.71219443
C     -0.01412473     1.67776588     0.30630138
C      1.29058515     1.48615349    -0.47182730
C      1.45654869     2.47463372    -1.52691226
C      1.54518994     3.31251508    -2.38530860
C      1.67108151     4.31995643    -3.44059990
C      2.38755979     5.52490950    -3.01803831
C      2.97271725     6.51763132    -2.68203329
H     -0.28860902     2.74035348     0.48222651
H      2.10894823     1.57529128     0.25932952
H      1.31492013     0.45965579    -0.85173196
H      2.18317556     3.87755187    -4.30625148
H      0.67173914     4.59956045    -3.80166064
H      3.49118002     7.39442776    -2.38201629
      13
Molecule      14588 -1407.10338795   O=CCC#CCC#N
O     -0.57320552     0.44959111     0.50330777
C     -0.05349874     1.48465856     0.19126478
C      1.35889082     1.57532383    -0.39704361
C      1.46352817     2.58850393    -1.43573830
C      1.49859595     3.43461560    -2.28903403
C      1.56401125     4.45436947    -3.33309335
C      2.03507182     5.75485025    -2.83768737
N      2.40328999     6.78123596    -2.45872440
H     -0.55821503     2.46563911     0.32351519
H      2.03376534     1.82517447     0.43573698
H      1.64671500     0.58189697    -0.75524806
H      2.23302649     4.13154744    -4.14112814
H      0.57788260     4.59878713    -3.79284254
      14
Molecule      14589 -1467.48485909   O=CCC#CCC=O
O     -0.62455979     0.48876497     0.54660622
C     -0.11468543     1.50729588     0.16944318
C      1.33916497     1.59940813    -0.30506813
C      1.50142837     2.52062250    -1.41980960
C      1.57299034     3.27599735    -2.35486739
C      1.70085040     4.22936884    -3.44695706
C      2.34003175     5.54728984    -2.99956610
O      1.99812023     6.62272726    -3.40739078
H     -0.66335571     2.47359870     0.15209973
H      1.92920014     1.94460447     0.55796295
H      1.68654403     0.58873105    -0.54277761
H      2.34946580     3.81485027    -4.23408715
H      0.73855582     4.45745849    -3.91654311
H      3.16797046     5.42767482    -2.26754603
      14
Molecule      14590 -1422.70139082   O=CNC=NCC#C
O     -0.54325725     0.80331391     1.13031064
C     -0.18403856     1.37010902     0.12657107
N      1.05041983     1.22197736    -0.46367364
C      2.05210677     0.39302876     0.02411114
N      3.15816270     0.32144283    -0.58817088
C      4.20813154    -0.55162218    -0.07106898
C      3.92201563    -1.31044135     1.14769831
C      3.65774516    -1.92046997     2.14947969
H     -0.81858621     2.08088905    -0.43571589
H      1.26350469     1.73879024    -1.30548197
H      1.77339069    -0.14180277     0.93263313
H      4.48166196    -1.24717527    -0.87573423
H      5.10054944     0.06822889     0.08854160
H      3.43895244    -2.46610871     3.03425171
      13
Molecule      14591 -1339.39574375   O=CNC=NCC#N
O     -0.53539516     0.91872392     1.10358741
C     -0.17653954     1.42088342     0.06821831
N      1.05344460     1.20913989    -0.52289656
C      2.03217741     0.38706251     0.00679186
N      3.13502558     0.25069698    -0.60505451
C      4.16579642    -0.60989883    -0.05496541
C      3.85805510    -1.29007371     1.21460570
N      3.58039618    -1.80610340     2.21065799
H     -0.79826522     2.11333475    -0.52877913
H      1.27278301     1.67193114    -1.39425226
H      1.74113158    -0.08585345     0.94701815
H      4.41876565    -1.37391410    -0.80062954
H      5.07826440    -0.01724265     0.08607337
      13
Molecule      14592 -1349.76784776   O=COC=NCC#C
O      0.03972296     0.25971953    -0.42894858
C      0.28164461     1.41827270    -0.30956310
O      1.14125602     1.85788101     0.67193063
C      1.52330161     3.17113038     0.69154365
N      1.41265785     3.93229072    -0.30205086
C      1.84423596     5.32396727    -0.20061336
C      2.40275448     5.76785422     1.07767512
C      2.85834242     6.11171423     2.13565347
H     -0.13064681     2.24154933    -0.90626641
H      1.94112858     3.42314221     1.66712656
H      2.57798695     5.49326414    -0.99883876
H      0.98220441     5.95183573    -0.45964172
H      3.26454766     6.43447888     3.06281827
      12
Molecule      14593 -1264.76039502   O=COC=NCC#N
O     -0.19123376     0.21248294     0.09556340
C      0.24425660     1.25463960     0.46012213
O      0.84965093     2.12406949    -0.40999748
C      1.32184773     3.29940489     0.09020810
N      1.87925890     4.10530660    -0.69456514
C      2.39312183     5.36665880    -0.19312513
C      2.21877280     5.62007244     1.24765995
N      2.05217322     5.76003131     2.38272085
H      0.21572664     1.63461276     1.49625563
H      1.16795931     3.44044870     1.16588770
H      3.46183210     5.42348840    -0.43085971
H      1.91573951     6.18068056    -0.75112762
      14
Molecule      14594 -1391.57503863   O=CCN=CNC=O
O      0.91463314    -0.11913333     0.52313065
C      0.52270516     0.77522258    -0.17839985
C      0.59214343     2.24838105     0.21122783
N      0.65147237     3.08003224    -0.96720151
C      1.59494477     3.91509513    -1.04367287
N      1.79808678     4.78042222    -2.11563179
C      1.05685729     4.91931599    -3.28167628
O      0.07744339     4.29676725    -3.58721525
H      0.05842132     0.59612875    -1.17176086
H     -0.34709874     2.46130015     0.74616823
H      1.41824064     2.38894119     0.92664134
H      2.36045757     4.05122184    -0.26566681
H      2.59535948     5.39277199    -2.03405896
H      1.50423422     5.71008958    -3.91803540
      13
Molecule      14595 -1323.23862994   O=CCN=COC=O
O     -0.30655604     0.47109499     0.77492098
C      0.09469220     1.04144511    -0.20325372
C      1.30921137     1.96579411    -0.19854160
N      1.20318074     2.94529372    -1.25711752
C      1.33499875     4.15372212    -0.95422510
O      1.23082088     5.10428496    -1.92929192
C      1.37542908     6.41501387    -1.56881229
O      1.29805394     7.29531951    -2.36243828
H     -0.37948592     0.92509096    -1.20116569
H      1.43811238     2.37980327     0.81255683
H      2.17832543     1.32313385    -0.40676024
H      1.53548532     4.55030993     0.04983882
H      1.56591134     6.54549556    -0.48860839
      13
Molecule      14596 -1371.08497194   N=COCC#CC#C
N     -0.33173828     1.08932610    -0.09751636
C     -0.48492372    -0.14176377     0.11987978
O     -0.38325930    -1.01819882    -0.90721272
C     -0.59042506    -2.39320585    -0.57819093
C     -1.98331736    -2.72022063    -0.29924073
C     -3.13947899    -2.98651305    -0.06250915
C     -4.43916374    -3.28782827     0.20259164
C     -5.59226701    -3.55526370     0.43933094
H     -0.42485135     1.61195100     0.77092959
H     -0.69677196    -0.61867350     1.08602646
H     -0.23671311    -2.95012053    -1.45078985
H      0.04198675    -2.68251606     0.27328232
H     -6.60745550    -3.78994890     0.64464692
      12
Molecule      14597 -1282.63688477   N=COCC#CC#N
N     -0.24564978     1.10860065    -0.12322693
C     -0.37562501    -0.11966528     0.11124226
O     -0.44987513    -0.99022011    -0.92952492
C     -0.66167280    -2.35466690    -0.59108762
C     -2.04523023    -2.64297177    -0.22138339
C     -3.18970955    -2.87162512     0.08745595
C     -4.48255262    -3.13599395     0.43986080
N     -5.58023824    -3.36332440     0.74300344
H     -0.18479564     1.63168541     0.74765755
H     -0.43049661    -0.60568542     1.09452276
H     -0.38949747    -2.92696832    -1.48277305
H      0.00948941    -2.66989395     0.22039759
      14
Molecule      14598 -1499.17910735   O=CCCC#CC#C
O     -0.54150617     0.59423515     0.72542253
C      0.03825373     1.01770675    -0.23905294
C      1.33236484     1.80174214    -0.19564875
C      1.23565481     3.10596005    -1.02404986
C      2.49984981     3.81880566    -1.09617827
C      3.56106026     4.39814536    -1.14452230
C      4.75373325     5.05090765    -1.20010238
C      5.81210716     5.62999006    -1.24959548
H     -0.35776549     0.84523154    -1.26848422
H      1.59364186     2.00786026     0.84454198
H      2.12012226     1.17000522    -0.62733732
H      0.89085961     2.86886179    -2.03995433
H      0.47023490     3.76015179    -0.58682005
H      6.74271157     6.13930011    -1.29201235
      13
Molecule      14599 -1411.86932236   O=CCCC#CC#N
O     -0.52463404     0.59430774     0.73579258
C      0.04042085     1.02275799    -0.23389625
C      1.33988376     1.80285192    -0.19815909
C      1.23628480     3.10910383    -1.02171365
C      2.50165921     3.81577499    -1.10900853
C      3.56372056     4.38804612    -1.16931868
C      4.76203572     5.03826725    -1.24207356
N      5.78200810     5.59065964    -1.30455026
H     -0.36830490     0.85904711    -1.25923982
H      1.60858522     2.00545164     0.84065824
H      2.12150250     1.16904013    -0.63743354
H      0.88224191     2.88167822    -2.03615940
H      0.48496696     3.77167142    -0.57384049
      13
Molecule      14600 -1392.90347617   O=CNCC#CC#C
O      0.13699305     0.38715840    -1.16183868
C      0.08616003     1.32770318    -0.39950606
N      1.11125329     1.74585735     0.39336259
C      2.42878782     1.12369672     0.33709425
C      3.49645764     2.09424311     0.13749709
C      4.38268385     2.90557936    -0.00387347
C      5.37785619     3.81890472    -0.16740714
C      6.26094778     4.62946633    -0.31136636
H     -0.81877716     1.94979094    -0.26015183
H      0.99092114     2.57085261     0.95895371
H      2.62319689     0.54587644     1.25130212
H      2.38659554     0.40724466    -0.49066414
H      7.03788011     5.34168247    -0.44034082
      12
Molecule      14601 -1305.12431410   O=CNCC#CC#N
O      0.21576128     0.40349680    -1.20244126
C      0.10877018     1.32593846    -0.42618830
N      1.09593932     1.75203965     0.41532894
C      2.41655121     1.14396823     0.39977557
C      3.47482819     2.10186790     0.10166022
C      4.34836775     2.90533354    -0.12121708
C      5.33523241     3.81428834    -0.37545905
N      6.17354129     4.58951433    -0.58823578
H     -0.81546446     1.92166356    -0.30805722
H      0.93378187     2.55655412     0.99982153
H      2.63446517     0.65054565     1.35620447
H      2.37855373     0.36381357    -0.36901321
      12
Molecule      14602 -1320.94508283   O=COCC#CC#C
O      0.45695013     0.10116407    -0.18112826
C      0.52236003     1.28603018    -0.28962592
O      0.59986521     2.10754727     0.78186869
C      0.71131480     3.51454766     0.50681111
C      2.08526687     3.93279840     0.27799600
C      3.22701007     4.28109918     0.08307094
C      4.51101647     4.67234994    -0.13606005
C      5.65025512     5.01991331    -0.33163506
H      0.51477248     1.83211694    -1.25285288
H      0.08206140     3.78188551    -0.35294261
H      0.29539427     4.01371243     1.38648465
H      6.65355933     5.32398730    -0.50188168
      11
Molecule      14603 -1232.02448104   O=COCC#CC#N
O      0.31521915     0.08251484    -0.16428190
C      0.38561300     1.26442832    -0.27668650
O      0.67589916     2.07376308     0.77424334
C      0.77122618     3.47532795     0.50702692
C      2.13879627     3.88493221     0.21298323
C      3.27042906     4.22507223    -0.03206274
C      4.54952007     4.61434976    -0.31185668
N      5.63527932     4.94862125    -0.55177776
H      0.21518338     1.82457189    -1.21636282
H      0.11060463     3.75964663    -0.32329987
H      0.41008851     3.98349509     1.40585031
      13
Molecule      14604 -1338.08550398   N=COCC#CC=O
N     -0.31869655     1.09797231    -0.10579729
C     -0.42080330    -0.13781874     0.10971095
O     -0.45198671    -0.99755566    -0.93783430
C     -0.65071615    -2.37079866    -0.61497978
C     -2.02933254    -2.69415431    -0.26708929
C     -3.16852168    -2.96797667     0.02494411
C     -4.53913937    -3.26288048     0.36481662
O     -4.94489394    -4.36372230     0.65482333
H     -0.28649644     1.60733194     0.77478375
H     -0.48111907    -0.63468910     1.08750915
H     -0.35347839    -2.92769147    -1.50854537
H      0.01857265    -2.68167710     0.19979972
H     -5.20943568    -2.38062943     0.33920251
      14
Molecule      14605 -1466.14889143   O=CCCC#CC=O
O     -0.16642137    -0.07483916    -0.10692798
C     -0.02059427     1.11819038    -0.09407279
C      1.31758965     1.82514851    -0.15503802
C      1.33290792     2.92314022    -1.24323253
C      2.55867443     3.70469111    -1.25058528
C      3.57900342     4.35090927    -1.25399014
C      4.80598839     5.10660411    -1.23466469
O      5.07175956     5.99985229    -2.00525787
H     -0.89848256     1.80420044    -0.02650063
H      1.48957194     2.29563332     0.82231808
H      2.10551425     1.08710501    -0.32038922
H      1.19365674     2.46868564    -2.23252880
H      0.48020744     3.60088846    -1.10064281
H      5.51329576     4.80151535    -0.43682111
      13
Molecule      14606 -1359.90338071   O=CNCC#CC=O
O      0.17805283     0.43337305    -1.19482320
C      0.09548869     1.34313194    -0.39957512
N      1.10256694     1.75116573     0.42373276
C      2.42188182     1.13895358     0.37601394
C      3.49181643     2.09545524     0.12515430
C      4.39122998     2.88042328    -0.05775099
C      5.43943826     3.84066248    -0.29522133
O      6.62023527     3.60163883    -0.19439077
H     -0.82328395     1.94161119    -0.25121779
H      0.95425954     2.54366082     1.02771321
H      2.63379340     0.59291487     1.30505072
H      2.37883096     0.39576399    -0.42848587
H      5.07317815     4.84609815    -0.58622629
      12
Molecule      14607 -1287.72786909   O=COCC#CC=O
O      0.37956046     0.09163492    -0.19180631
C      0.43178775     1.27756458    -0.28407446
O      0.67327454     2.07671489     0.78234958
C      0.76428401     3.48457731     0.53054694
C      2.12534303     3.91627813     0.25045946
C      3.24924882     4.28802675     0.01489237
C      4.60467767     4.70089066    -0.26232713
O      4.93345355     5.84405744    -0.47358523
H      0.28057423     1.84580010    -1.22249488
H      0.10312160     3.77147083    -0.29837661
H      0.38955957     3.97635879     1.43288729
H      5.33727909     3.86964545    -0.26674214
      17
Molecule      14608 -1645.86321079   N=COCCCC#C
N     -0.07790226     1.30612291     0.00975748
C     -0.03550573     0.04489884     0.00285607
O     -1.17712556    -0.66886780     0.00941712
C     -1.03396391    -2.08924901     0.00049921
C     -2.42880027    -2.69579504     0.01058210
C     -2.37958878    -4.23605508     0.00189146
C     -3.70566806    -4.84059374     0.01131456
C     -4.80858290    -5.31736042     0.01930310
H      0.86679676     1.68488859     0.00328977
H      0.87174697    -0.57623655    -0.00847047
H     -0.47989399    -2.40529422    -0.89517044
H     -0.46293198    -2.41475744     0.88201520
H     -2.96704597    -2.34632766     0.89676657
H     -2.98383366    -2.33694619    -0.86138315
H     -1.82824983    -4.58299219    -0.88239086
H     -1.81151229    -4.59235381     0.87173932
H     -5.77916927    -5.74771114     0.02630017
      16
Molecule      14609 -1563.44799966   N=COCCCC#N
N     -0.10364542     1.30367961     0.00977566
C     -0.04631384     0.04431444     0.00297709
O     -1.18422839    -0.68045369     0.00885321
C     -1.03001556    -2.09625757     0.00023441
C     -2.42514698    -2.70519665     0.01006740
C     -2.36209556    -4.24417224     0.00154454
C     -3.68873816    -4.85610071     0.01068123
N     -4.74251159    -5.32948505     0.01819153
H      0.83542095     1.69610468     0.00402274
H      0.86577683    -0.56923691    -0.00760641
H     -0.47577109    -2.41252842    -0.89540999
H     -0.45928943    -2.42158375     0.88217904
H     -2.96378490    -2.35798805     0.89645795
H     -2.98013197    -2.34891787    -0.86253073
H     -1.82414768    -4.60154137    -0.88477259
H     -1.80783448    -4.61061645     0.87399856
      18
Molecule      14610 -1771.14798632   O=CCCCCC#C
O     -0.67987768     0.81802496     0.78100540
C      0.01801411     1.01741000    -0.17903408
C      1.31204638     1.79843118    -0.16822157
C      1.28725789     2.96279192    -1.17375938
C      2.62717445     3.69960494    -1.25680418
C      2.59154237     4.87403000    -2.25577931
C      3.86307621     5.58090359    -2.34589289
C      4.92297840     6.14511265    -2.40002557
H     -0.26692395     0.62364353    -1.18427656
H      1.50127666     2.14922545     0.85043827
H      2.11895004     1.10374713    -0.44501273
H      1.01642122     2.58081012    -2.16757918
H      0.49568789     3.66810288    -0.88949955
H      2.90616887     4.08094991    -0.26799781
H      3.41883385     3.00185643    -1.55399182
H      2.30979565     4.49992452    -3.24903738
H      1.80160815     5.57823470    -1.96289666
H      5.85395666     6.65237556    -2.45645921
      17
Molecule      14611 -1689.14128385   O=CCCCCC#N
O     -0.14585544    -0.09427076    -0.17747189
C     -0.01772541     1.09872235    -0.09162253
C      1.30283369     1.83575932    -0.13380649
C      1.33065107     2.89398758    -1.24984007
C      2.61516742     3.72783118    -1.23519241
C      2.63698470     4.77191991    -2.36954372
C      3.85344149     5.58138970    -2.36242971
N      4.82159663     6.21169474    -2.33950869
H     -0.90702947     1.76357579     0.02363265
H      1.43384814     2.33468385     0.83765741
H      2.10780711     1.10460314    -0.25160802
H      1.22499504     2.39670377    -2.22249724
H      0.46155508     3.55780187    -1.14642286
H      2.71735778     4.24145948    -0.27266024
H      3.48847185     3.07391536    -1.33386920
H      2.55508638     4.27589809    -3.34386605
H      1.77350918     5.44249650    -2.28581803
      16
Molecule      14612 -1559.17779772   O=CCCNCC#N
O     -0.56085235     0.71224927     0.75635283
C      0.08937877     0.98013905    -0.21926687
C      1.35642525     1.80696380    -0.21539124
C      1.26786838     2.99469550    -1.18037254
N      2.56902943     3.64299449    -1.30806859
C      2.53183909     4.80395801    -2.19068887
C      3.84325176     5.45377446    -2.25978459
N      4.87044155     5.98012114    -2.29702512
H     -0.21505320     0.61596016    -1.22909086
H      1.55645494     2.13371977     0.80956276
H      2.18460496     1.16388005    -0.54316422
H      0.97179363     2.63726794    -2.17606169
H      0.47289055     3.68645491    -0.84609083
H      2.90565635     3.92734325    -0.39315739
H      2.25779140     4.47086281    -3.19966705
H      1.78746516     5.56863053    -1.90173664
      16
Molecule      14613 -1575.38950486   O=CCCOCC#C
O     -0.21552021     0.00303719    -0.10698714
C     -0.01840759     1.18866252    -0.05428921
C      1.33128227     1.85009820    -0.21885083
C      1.31653700     2.91961653    -1.30988956
O      2.52965035     3.63595879    -1.23035379
C      2.62911188     4.64236699    -2.22207972
C      3.89306249     5.35215232    -2.08427443
C      4.92785361     5.95402137    -1.99276075
H     -0.85784709     1.89954057     0.13460276
H      1.58025003     2.34804997     0.72852104
H      2.08785718     1.08857945    -0.41985017
H      1.20341146     2.45449645    -2.30316939
H      0.45736277     3.59952053    -1.17069815
H      2.55944459     4.19793518    -3.22953924
H      1.79073659     5.35437676    -2.13222396
H      5.84518878     6.48217234    -1.90688766
      15
Molecule      14614 -1491.38481224   O=CCCOCC#N
O     -0.17216978     0.00491602    -0.09318783
C      0.00814085     1.19225748    -0.03528524
C      1.34949242     1.87128819    -0.21388345
C      1.31004497     2.92808516    -1.31471963
O      2.51573361     3.66854179    -1.24655322
C      2.59751960     4.65616074    -2.24461094
C      3.86115254     5.38386461    -2.09860192
N      4.84774835     5.97614360    -2.00841594
H     -0.83708558     1.89114632     0.16913167
H      1.59762082     2.38053646     0.72742557
H      2.11434162     1.11825779    -0.41464697
H      1.20606639     2.45382968    -2.30359133
H      0.44420370     3.59837345    -1.17850224
H      2.55848679     4.21694116    -3.25478846
H      1.76655600     5.37693497    -2.17127905
      16
Molecule      14615 -1561.43432177   O=CCNCCC#N
O     -0.24489911     0.03746503     0.26078524
C     -0.01241883     1.16149366    -0.09610899
C      1.38353189     1.75492780    -0.20445217
N      1.43789732     2.74777464    -1.26758990
C      2.65765472     3.54321406    -1.28139594
C      2.53841272     4.64958320    -2.34522047
C      3.72198427     5.50323081    -2.39038960
N      4.66620006     6.16874097    -2.41006188
H     -0.81969576     1.87767061    -0.36979907
H      1.57580077     2.26737918     0.75037776
H      2.11533916     0.93484126    -0.27912063
H      1.32448219     2.28707902    -2.16616884
H      2.77533276     4.00651330    -0.29566114
H      3.57226304     2.95509976    -1.46652621
H      2.39228748     4.20555444    -3.33760270
H      1.65442237     5.26083012    -2.13687341
      16
Molecule      14616 -1578.42163061   O=CCOCCC#C
O     -0.24826117     0.21907462     0.56142490
C      0.03617048     1.11652263    -0.18520800
C      1.35511767     1.86881324    -0.13227108
O      1.34383946     2.84501130    -1.14116110
C      2.52549638     3.61612013    -1.19621637
C      2.36482891     4.62771139    -2.33544580
C      3.53707772     5.47962437    -2.47934114
C      4.51769336     6.16749320    -2.57423761
H     -0.64830644     1.47527937    -0.98515522
H      1.47110878     2.31114906     0.87174239
H      2.17995675     1.14769972    -0.26217522
H      2.69357216     4.14131905    -0.24320719
H      3.40174667     2.97490317    -1.37879184
H      2.17389438     4.08024459    -3.26600449
H      1.47272981     5.23496476    -2.14177565
H      5.37762200     6.78298715    -2.67008493
      15
Molecule      14617 -1495.71086252   O=CCOCCC#N
O     -0.25111590     0.21635139     0.54110356
C      0.03746977     1.11577484    -0.20017470
C      1.35660145     1.86770976    -0.13088390
O      1.35493761     2.84884405    -1.13918288
C      2.53471271     3.61636934    -1.18164504
C      2.36498154     4.62631084    -2.32279465
C      3.53501490     5.48676827    -2.46722153
N      4.46907090     6.15912228    -2.56664633
H     -0.63982664     1.47631032    -1.00568320
H      1.46230472     2.30976598     0.87368637
H      2.18314954     1.14890961    -0.25712590
H      2.69908014     4.14282081    -0.22890016
H      3.41434160     2.98016386    -1.36438263
H      2.19097366     4.08898302    -3.26086228
H      1.48077006     5.24373578    -2.13320743
      17
Molecule      14618 -1666.52772512   O=CNCCCC#C
O      0.29710080     0.66499040    -1.47180458
C      0.15313341     1.42367450    -0.53704394
N      1.08749952     1.68208105     0.41824013
C      2.41740638     1.09629950     0.40524536
C      3.51300387     2.11485081     0.07123858
C      4.91250442     1.46841586     0.06951323
C      5.97554384     2.42244473    -0.21942292
C      6.83339269     3.22962738    -0.45814979
H     -0.78132888     1.99198329    -0.35808602
H      0.86038123     2.35783080     1.13053727
H      2.61995699     0.63012882     1.37833461
H      2.38996837     0.30216580    -0.34511263
H      3.31122976     2.55679284    -0.90961031
H      3.49795005     2.93542439     0.79848164
H      5.10058864     0.99700352     1.04363349
H      4.93759934     0.65648914    -0.66907057
H      7.60002859     3.93252455    -0.67099020
      16
Molecule      14619 -1584.50596242   O=CNCCCC#N
O      0.44392217     0.78170544    -1.52218290
C      0.20946949     1.45372015    -0.54099381
N      1.07837302     1.65828797     0.48784864
C      2.42205577     1.10829019     0.48808812
C      3.47607678     2.10660653    -0.00943860
C      4.88166221     1.47494207    -0.02389101
C      5.91286275     2.41706798    -0.45133986
N      6.71599326     3.17719914    -0.78640800
H     -0.75630154     1.96964619    -0.37400067
H      0.79907972     2.27515656     1.23383106
H      2.66780452     0.76820780     1.50104766
H      2.39905217     0.23228650    -0.16579796
H      3.21053896     2.43583075    -1.01828344
H      3.48340569     2.99656071     0.62942255
H      5.14543949     1.10475403     0.97437000
H      4.90034364     0.60823950    -0.69494994
      16
Molecule      14620 -1596.39789437   O=COCCCC#C
O      0.27103525     0.05442648    -0.25563903
C      0.30315775     1.24470259    -0.33294369
O      0.77622762     2.02844898     0.65441858
C      0.80844708     3.44331349     0.43632021
C      2.23965946     3.91540287     0.20646484
C      2.31789918     5.44947844     0.07285938
C      3.67723070     5.92430725    -0.15081063
C      4.80632467     6.29129324    -0.33546094
H     -0.05405725     1.82608380    -1.20669751
H      0.16504992     3.70648520    -0.41452960
H      0.38113561     3.90303769     1.33321800
H      2.86564590     3.58383993     1.04035903
H      2.64011341     3.44634860    -0.69857845
H      1.67535401     5.78226992    -0.75347013
H      1.91188205     5.91807508     0.97929612
H      5.80083630     6.62595108    -0.49798453
      15
Molecule      14621 -1513.64633816   O=COCCCC#N
O      0.20027506     0.05034609    -0.19363200
C      0.23938342     1.23809279    -0.28368935
O      0.81214620     2.02225056     0.65359500
C      0.83642163     3.43277550     0.43251967
C      2.26152901     3.89248008     0.13889775
C      2.33677667     5.42607286     0.00670876
C      3.69125565     5.89286989    -0.27814243
N      4.76701011     6.24773379    -0.50468676
H     -0.18717586     1.82031548    -1.12492585
H      0.15978343     3.69902138    -0.39128187
H      0.45307328     3.90107283     1.34511292
H      2.92067502     3.55568924     0.94419784
H      2.61684486     3.42325486    -0.78409609
H      1.67554043     5.77650685    -0.79497297
H      1.99191767     5.90643467     0.93014931
      17
Molecule      14622 -1620.71074875   N=COCCCC=O
N     -0.06112794     1.30663383     0.19944900
C     -0.02546414     0.04807501     0.12130650
O     -1.17011027    -0.65241797     0.00063773
C     -1.03875515    -2.06164675    -0.17822825
C     -2.41883752    -2.68080335    -0.01249993
C     -2.39392158    -4.20401558    -0.21317698
C     -3.78474701    -4.79923052    -0.16458737
O     -4.11841050    -5.71251101     0.54326424
H      0.88193312     1.67532830     0.30260889
H      0.87461721    -0.58269086     0.14909483
H     -0.63858332    -2.27611196    -1.17952718
H     -0.33803336    -2.47445142     0.56084128
H     -2.79873912    -2.43569481     0.98517652
H     -3.09974361    -2.21444357    -0.73392601
H     -1.97789858    -4.43288590    -1.20607099
H     -1.77539386    -4.70756623     0.53566577
H     -4.51171200    -4.31466988    -0.85841926
      16
Molecule      14623 -1523.09663076   N=COCCNC=O
N     -0.85386801     0.12241801    -1.02638922
C     -0.35964920    -0.02796515     0.13279158
O     -0.42922153    -1.14731406     0.85208454
C     -0.96238750    -2.34943767     0.24920080
C     -2.48777182    -2.42156591     0.23340711
N     -3.07544742    -1.79370625    -0.93417484
C     -4.14724031    -2.32623437    -1.56803754
O     -4.75339850    -3.31867371    -1.21298335
H     -0.66030303     1.05532794    -1.38085712
H      0.18810805     0.72863102     0.70176401
H     -0.55577757    -2.45684631    -0.76072352
H     -0.56789736    -3.14198610     0.88794396
H     -2.79817692    -3.47084817     0.22239701
H     -2.86922544    -1.98629219     1.16759437
H     -2.58000724    -0.99730712    -1.32014628
H     -4.42042301    -1.74474354    -2.47098316
      16
Molecule      14624 -1496.78390371   N=COCCOC=N
N     -1.20203493     0.94491329    -0.65024279
C     -0.94723934    -0.28919901    -0.64947214
O     -1.18103097    -1.01820675     0.46657233
C     -0.98854961    -2.42413237     0.39291995
C     -2.31719771    -3.14514836     0.21030744
O     -2.85556634    -2.89618120    -1.08092078
C     -3.82409202    -1.95730951    -1.19123577
N     -4.25432464    -1.63947107    -2.33221769
H     -0.95904449     1.34749720    -1.55281114
H     -0.53336801    -0.87867033    -1.47744631
H     -0.30882535    -2.68373515    -0.42817461
H     -0.52846835    -2.73580285     1.33645851
H     -2.16233854    -4.22612695     0.29133180
H     -3.01946191    -2.83448754     0.99384713
H     -4.15433474    -1.55488693    -0.22516459
H     -4.98436344    -0.93605595    -2.24277667
      15
Molecule      14625 -1446.78708677   N=COCCOC=O
N     -0.88417589     0.99698648    -0.49551563
C     -0.71833252    -0.24950220    -0.56764526
O     -0.91667767    -1.01315009     0.53375556
C     -0.87729346    -2.42183052     0.37131981
C     -2.27312618    -2.98841249     0.15970840
O     -2.76308974    -2.60311657    -1.12523362
C     -3.86332675    -1.81794546    -1.18980844
O     -4.33103182    -1.46148685    -2.22632728
H     -0.67752820     1.42852753    -1.39373014
H     -0.40793788    -0.82607476    -1.44827952
H     -0.22866723    -2.70417584    -0.46759707
H     -0.45318998    -2.83652868     1.29100972
H     -2.24197621    -4.08274878     0.19121257
H     -2.94384871    -2.63137941     0.95044437
H     -4.26354525    -1.55908730    -0.19147703
      18
Molecule      14626 -1745.73008777   O=CCCCCC=O
O     -0.71951795     0.93167328     0.85344269
C     -0.01678963     1.05219310    -0.11596650
C      1.30574547     1.78445500    -0.14517845
C      1.31518199     2.90515470    -1.19931245
C      2.67936593     3.59319314    -1.31923201
C      2.68879129     4.71389963    -2.37342682
C      4.01145986     5.44589927    -2.40238473
O      4.71497404     5.56519976    -3.37138118
H     -0.31787836     0.61634148    -1.09856991
H      1.51304361     2.17105549     0.85701480
H      2.08518028     1.04985921    -0.39604044
H      1.02824429     2.49213212    -2.17533539
H      0.55118501     3.65032900    -0.94380286
H      2.96630972     4.00622714    -0.34321585
H      3.44337033     2.84804043    -1.57476873
H      2.48167122     4.32701873    -3.37555894
H      1.90936785     5.44848533    -2.12265720
H      4.31201047     5.88255959    -1.41997471
      17
Molecule      14627 -1641.44805417   O=CCCCNC=O
O     -0.60986443     0.58666884     0.15312886
C      0.08003220     1.56555573     0.27387566
C      1.45872924     1.73402678    -0.32302426
C      1.52383878     2.95829326    -1.25179607
C      2.94491918     3.20684648    -1.77611385
N      3.03903512     4.37022653    -2.64420287
C      3.17874118     5.62833582    -2.14876792
O      3.26493353     5.89914731    -0.96916808
H     -0.27726925     2.45127811     0.85036467
H      2.16601331     1.87740547     0.50692784
H      1.72703615     0.81120339    -0.84640924
H      0.83883572     2.81886418    -2.09690581
H      1.19571676     3.85496615    -0.71453696
H      3.62052617     3.37511479    -0.93216637
H      3.30806304     2.33470075    -2.32937404
H      2.91882541     4.25612648    -3.63755636
H      3.21674808     6.39060167    -2.95208859
      16
Molecule      14628 -1571.11742039   O=CCCCOC=O
O      0.13619594    -0.12821982    -0.53524557
C      0.11559428     1.06410557    -0.38070898
C      1.33526836     1.92474410    -0.12770666
C      1.44796950     3.06344229    -1.15467071
C      2.60715570     4.00256277    -0.83742420
O      2.62192551     5.10225219    -1.75287808
C      3.59674432     5.14404893    -2.68254303
O      3.66760816     6.00407352    -3.50600292
H     -0.84322754     1.63286944    -0.41946822
H      1.22986936     2.35499041     0.87945214
H      2.21991786     1.28110615    -0.13063311
H      1.58464290     2.64945014    -2.16049076
H      0.52099355     3.64817571    -1.17617957
H      2.49900219     4.43118444     0.16406221
H      3.56609079     3.46866161    -0.87341639
H      4.31433653     4.30457570    -2.58777168
      16
Molecule      14629 -1551.98779423   O=CCCOCC=O
O     -0.65086535     0.87794783     0.81522454
C      0.02401400     1.06764936    -0.16216655
C      1.30602123     1.87036941    -0.18504597
C      1.26141866     2.99160007    -1.22205289
O      2.55945964     3.53483883    -1.33575180
C      2.64382120     4.60659665    -2.24048735
C      4.08121592     5.09964912    -2.25758435
O      4.46760342     5.99403278    -2.96045901
H     -0.26636620     0.63808073    -1.15014505
H      1.50715345     2.26210328     0.81438307
H      2.12303181     1.19102050    -0.46529141
H      0.92329473     2.60124629    -2.19737990
H      0.54356393     3.77010867    -0.91729968
H      2.35718276     4.31023327    -3.26358426
H      1.98624858     5.44412545    -1.95188086
H      4.74738994     4.55417153    -1.55371329
      16
Molecule      14630 -1537.75650698   O=CNCCNC=O
O      0.50508614     0.56694705    -1.17716090
C      0.28599963     1.38056555    -0.30241427
N      1.21534193     1.82966897     0.57949955
C      2.59149825     1.36214034     0.55037588
C      3.40179071     2.01410714    -0.58551661
N      4.77796138     1.54660916    -0.61461348
C      5.70729688     1.99574748     0.26728622
O      5.48818126     2.80930943     1.14207771
H     -0.70921175     1.83681132    -0.13226119
H      0.94804915     2.53439463     1.24714707
H      3.06244910     1.59519538     1.50696406
H      2.58635393     0.27656640     0.41489210
H      2.93088032     1.78097330    -1.54210373
H      3.40685719     3.09969032    -0.45010533
H      5.04533680     0.84206911    -1.28242295
H      6.70252929     1.53956234     0.09709203
      15
Molecule      14631 -1468.18264962   O=CNCCOC=O
O      0.81670386     1.81304819    -1.49521179
C      0.57265040     2.06167824    -0.33263909
N      1.34778079     1.66552850     0.71241032
C      2.55424087     0.88060280     0.51224698
C      3.74300308     1.72922985     0.06307665
O      4.08717064     2.66922238     1.08491531
C      3.76589914     3.96392011     0.88824784
O      3.92439819     4.79959062     1.72586653
H     -0.31395257     2.63770320    -0.00439026
H      1.09466556     1.95087688     1.64423234
H      2.79542326     0.37244097     1.44914513
H      2.35736421     0.12572765    -0.25518802
H      4.61976443     1.09649861    -0.10114599
H      3.49867132     2.24546949    -0.87156268
H      3.35735940     4.15549991    -0.12255291
      14
Molecule      14632 -1396.59197683   O=COCCOC=O
O      1.00612540     0.18747432    -0.61573603
C      0.83501361     1.36609697    -0.62435650
O      1.27141512     2.16786543     0.37632621
C      1.03382397     3.56971560     0.27424629
C      2.35134404     4.30449299     0.09411401
O      2.89151209     4.02104644    -1.19430860
C      4.03198386     3.29416865    -1.26881823
O      4.53682122     3.00740914    -2.30874126
H      0.31093426     1.92523262    -1.42236001
H      0.36454823     3.78929618    -0.56638030
H      0.55017769     3.89440481     1.20105792
H      2.18661352     5.38490360     0.15629037
H      3.05482881     4.01081615     0.88256321
H      4.42641661     3.01446976    -0.27368072
      14
Molecule      14633 -1547.92969049   CC#CC#CC#CC
C     -0.01813251     1.48261521     0.01027651
C      0.00179814     0.03228347     0.00175663
C      0.01834400    -1.18044342    -0.00509368
C      0.03639205    -2.53210675    -0.01200221
C      0.05279183    -3.75134112    -0.01835331
C      0.07118212    -5.10299654    -0.02586256
C      0.08766174    -6.31572500    -0.03261997
C      0.10733197    -7.76606347    -0.04065326
H      0.99823788     1.89282294     0.00292762
H     -0.54293523     1.87673530    -0.86755511
H     -0.52603192     1.86659686     0.90243056
H     -0.90910321    -8.17611099    -0.03318374
H      0.61517736    -8.15040871    -0.93268021
H      0.63206705    -8.15998532     0.83730794
      14
Molecule      14634 -1529.40059089   CC#CC#CCC#C
C      0.02537483     1.51245769     0.00986990
C      0.02258371     0.06082845     0.00209815
C      0.01913791    -1.14927470    -0.00436987
C      0.01566835    -2.50942346    -0.01164370
C      0.01312694    -3.71872359    -0.01811590
C      0.02147567    -5.18009979    -0.02604623
C     -1.31726358    -5.77400005    -0.01643563
C     -2.40941710    -6.27175787    -0.00866740
H      1.04797156     1.90644526     0.00200414
H     -0.49313202     1.91447120    -0.86790224
H     -0.47585651     1.90496359     0.90186452
H      0.57106611    -5.53777775    -0.90845565
H      0.58780195    -5.54718005     0.84179948
H     -3.37824371    -6.70628849    -0.00173783
      13
Molecule      14635 -1446.29888440   CC#CC#CCC#N
C      0.00524685     1.49899967     0.01005068
C      0.01318596     0.04799179     0.00217142
C      0.01724411    -1.16193617    -0.00437368
C      0.02100976    -2.52137564    -0.01171992
C      0.02261067    -3.73003485    -0.01823452
C      0.04268276    -5.18776558    -0.02626601
C     -1.29993278    -5.78611766    -0.01657402
N     -2.34778637    -6.27049810    -0.00910348
H      1.02535487     1.89882855     0.00249285
H     -0.51622707     1.89538122    -0.86824176
H     -0.49937671     1.88585846     0.90232102
H      0.57633212    -5.55966198    -0.91120535
H      0.59321056    -5.56910110     0.84419857
      14
Molecule      14636 -1507.06376383   CC#CC#CCC=O
C      0.01699017     1.51553150     0.06758023
C      0.02886878     0.06467298     0.02590688
C      0.03891694    -1.14504895    -0.00939558
C      0.04942160    -2.50401776    -0.04964363
C      0.06719493    -3.71410135    -0.08423448
C      0.03045286    -5.16399503    -0.13733446
C     -1.39707746    -5.71325979    -0.25627710
O     -1.68018822    -6.67940581    -0.90884321
H      1.03122770     1.91591969     0.17621719
H     -0.41098280     1.93495272    -0.84984519
H     -0.57805985     1.88206636     0.91162959
H      0.62032096    -5.56717939    -0.96755256
H      0.45207226    -5.58812825     0.78786568
H     -2.15472936    -5.14965062     0.32905756
      14
Molecule      14637 -1528.56474828   CC#CCC#CC#C
C      0.08090194     1.51729560    -0.03420775
C      0.04092482     0.06368255     0.02926610
C      0.00421187    -1.13711499     0.08140314
C     -0.03766795    -2.59956619     0.14513092
C     -1.38988459    -3.14903285     0.06021360
C     -2.50439969    -3.61221716    -0.00930656
C     -3.75942751    -4.13283812    -0.08763611
C     -4.87230141    -4.59603821    -0.15702267
H      0.67011158     1.86229184    -0.89078714
H     -0.92693528     1.93447532    -0.13467875
H      0.52797194     1.94311359     0.87062720
H      0.57303178    -3.02492682    -0.66430597
H      0.43112537    -2.94494543     1.07787950
H     -5.85113919    -5.00233937    -0.21810322
      13
Molecule      14638 -1441.70175003   CC#CCC#CC#N
C      0.05240002     1.50648434     0.04777430
C      0.02506304     0.05371297    -0.03189067
C      0.00137919    -1.14650976    -0.09756591
C     -0.02833220    -2.60688687    -0.17735682
C     -1.37194347    -3.16320577    -0.03074162
C     -2.47961218    -3.62705859     0.08982934
C     -3.73259952    -4.15217589     0.22619578
N     -4.79786367    -4.60064337     0.34201601
H      0.67962630     1.84624944     0.87874136
H      0.44936049     1.94664348    -0.87311773
H     -0.95409849     1.90924117     0.20314946
H      0.38832106    -2.94443791    -1.13698094
H      0.61863961    -3.04383883     0.59654211
      14
Molecule      14639 -1496.03214737   CC#CCC#CC=O
C      0.06672979     1.52262988    -0.02427539
C      0.03037533     0.06893240     0.03836516
C     -0.00134052    -1.13194395     0.08994571
C     -0.03247134    -2.59348422     0.15346948
C     -1.37326213    -3.16615688     0.04557000
C     -2.47004941    -3.66207823    -0.04143719
C     -3.79788863    -4.20895217    -0.14921385
O     -4.05881803    -5.38981645    -0.12146100
H      0.67102717     1.86880778    -0.86965253
H     -0.94021997     1.93677063    -0.14359499
H      0.49560981     1.94897276     0.88894447
H      0.59361179    -3.02028422    -0.64321408
H      0.42005429    -2.94111419     1.09326575
H     -4.59258072    -3.44376059    -0.26351919
      18
Molecule      14640 -1809.76115398   CC#CCCC#CC
C     -0.00974806     1.49780238     0.00939155
C     -0.00598130     0.04470344    -0.08490516
C      0.01067055    -1.15656624    -0.16816904
C     -0.00867207    -2.61185679    -0.25345255
C     -1.35073123    -3.21728837     0.23931324
C     -1.37008028    -4.67257801     0.15400728
C     -1.35344995    -5.87384417     0.07068969
C     -1.34977466    -7.32694154    -0.02364309
H      0.80895368     1.85916146     0.64167862
H      0.10402656     1.96251231    -0.97637438
H     -0.94695957     1.86630880     0.44126968
H      0.16471863    -2.93453227    -1.28691326
H      0.80885574    -3.03843882     0.33975824
H     -1.52411515    -2.89462472     1.27277869
H     -2.16825923    -2.79069587    -0.35388968
H     -2.16545968    -7.68797780    -0.66000011
H     -0.41057160    -7.69578971    -0.45087794
H     -1.46860600    -7.79163165     0.96153547
      18
Molecule      14641 -1802.98467923   CC#CCCCC#C
C      0.03530424     1.51019623     0.00969153
C      0.03018358     0.05401294     0.00211969
C      0.03621365    -1.15006295    -0.00426678
C      0.00991464    -2.60834083    -0.01192951
C     -1.41925696    -3.18432707    -0.00135628
C     -1.41717924    -4.72558013    -0.00969359
C     -2.75917961    -5.29396574     0.00015990
C     -3.87662736    -5.73671911     0.00836409
H      1.05754614     1.90476513     0.00189245
H     -0.48145727     1.91626779    -0.86703506
H     -0.46439659     1.90701270     0.90043402
H      0.54522355    -2.98298682    -0.89550379
H      0.56202672    -2.99248135     0.85710872
H     -1.95303123    -2.82435385     0.88349751
H     -1.96984539    -2.81488009    -0.87188709
H     -0.87435801    -5.08627293    -0.89379122
H     -0.85751742    -5.09573350     0.85987168
H     -4.85952156    -6.13790126     0.01484747
      17
Molecule      14642 -1721.23149059   CC#CCCCC#N
C      0.01811554     1.50335730     0.00995001
C      0.02046558     0.04737120     0.00187875
C      0.03357781    -1.15644713    -0.00462900
C      0.01406809    -2.61432315    -0.01220501
C     -1.41566387    -3.18880507    -0.00153402
C     -1.40367865    -4.72980852    -0.00986964
C     -2.74839807    -5.30073907    -0.00013964
N     -3.81888445    -5.73581907     0.00798454
H      1.03866864     1.90181225     0.00233022
H     -0.50068457     1.90610759    -0.86688650
H     -0.48367653     1.89630428     0.90102075
H      0.54891688    -2.98836338    -0.89624806
H      0.56577119    -2.99770178     0.85736355
H     -1.94918866    -2.83083010     0.88376244
H     -1.96603950    -2.82148885    -0.87257421
H     -0.87578219    -5.10189044    -0.89618523
H     -0.85893181    -5.11126152     0.86216945
      16
Molecule      14643 -1591.41107662   CC#CCNCC#N
C     -0.37014763     1.00245361     0.61342450
C     -0.10276990    -0.35507489     0.15980940
C      0.13728217    -1.47331701    -0.22038947
C      0.36719372    -2.84562027    -0.68864211
N     -0.83666618    -3.67755780    -0.81871884
C     -1.55135857    -3.83453157     0.44671446
C     -2.76571785    -4.63217606     0.26362369
N     -3.73673610    -5.24101132     0.12055757
H      0.34306424     1.71071121     0.17796528
H     -1.37578657     1.32654481     0.32435045
H     -0.29514813     1.08243969     1.70327091
H      0.85862874    -2.82942479    -1.66778263
H      1.05830371    -3.36074833    -0.00872923
H     -1.46068567    -3.25465144    -1.49933181
H     -0.89684016    -4.35833362     1.15490200
H     -1.83274613    -2.87982417     0.92230728
      16
Molecule      14644 -1604.66219408   CC#CCOCC#C
C      0.01206192     1.47554811     0.01002751
C     -0.01285968     0.02065180     0.00242278
C     -0.04009603    -1.18205601    -0.00379604
C     -0.04430718    -2.63644386    -0.01163755
O     -1.37927128    -3.11924499    -0.00142623
C     -1.41919068    -4.53363326    -0.00866915
C     -2.80149423    -4.99091909     0.00211927
C     -3.93112232    -5.39755226     0.01077312
H      1.04129881     1.85092013     0.00398558
H     -0.49614971     1.88693200    -0.86876755
H     -0.48227262     1.87740465     0.90106107
H      0.48805711    -3.01159338    -0.90345449
H      0.50506099    -3.02117991     0.86566488
H     -0.90366657    -4.93124904    -0.90053930
H     -0.88670266    -4.94079007     0.86881357
H     -4.93349735    -5.74810936     0.01851190
      15
Molecule      14645 -1521.08358039   CC#CCOCC#N
C     -0.04222012     1.45427869     0.01043250
C     -0.03885048    -0.00050649     0.00256908
C     -0.04199625    -1.20339382    -0.00387109
C     -0.01933019    -2.65536261    -0.01188313
O     -1.35318883    -3.15927318    -0.00181508
C     -1.37481876    -4.56441907    -0.00904274
C     -2.76600505    -5.02416513     0.00173701
N     -3.85018683    -5.42038891     0.00980415
H      0.97994222     1.84804327     0.00254728
H     -0.55996250     1.85454966    -0.86767181
H     -0.54263815     1.84502477     0.90275544
H      0.51289022    -3.02533934    -0.90478290
H      0.52984964    -3.03484425     0.86664203
H     -0.87656367    -4.97623480    -0.90282834
H     -0.85975986    -4.98559837     0.87073667
      18
Molecule      14646 -1777.73118816   CC#CCCCC=O
C      0.04542607     1.52032260     0.10238500
C      0.03703452     0.06778600     0.00005012
C      0.04129131    -1.13318355    -0.08695946
C      0.00863106    -2.58771658    -0.18874033
C     -1.41885883    -3.16314357    -0.09200653
C     -1.43785845    -4.69638953    -0.20722460
C     -2.82640648    -5.25607058     0.00108265
O     -3.41635547    -5.95521366    -0.78109165
H      0.27656925     1.84813446     1.12199355
H      0.79398122     1.96214693    -0.56464766
H     -0.92815633     1.94408175    -0.16795091
H      0.46143266    -2.90444275    -1.13776067
H      0.62919431    -3.03046009     0.60240181
H     -1.86404993    -2.85356561     0.86077394
H     -2.03705482    -2.72384941    -0.88234848
H     -1.06651565    -5.03475171    -1.17922808
H     -0.78997802    -5.12337058     0.57306918
H     -3.29503295    -4.96019003     0.97000761
      17
Molecule      14647 -1673.40585641   CC#CCCNC=O
C      0.07634316     1.44274554    -0.06937135
C     -0.01401854    -0.01051494    -0.06922099
C     -0.07595849    -1.21302529    -0.08044696
C     -0.19743616    -2.66520350    -0.07275535
C     -1.57302601    -3.12983709     0.45814077
N     -1.69600375    -4.57704715     0.51258472
C     -2.05451920    -5.31790545    -0.56968263
O     -2.33036981    -4.86255758    -1.65953826
H      0.32021871     1.82627563    -1.06627516
H     -0.87094757     1.90014609     0.23714554
H      0.85161103     1.79535847     0.61995864
H     -0.07206860    -3.06685521    -1.08488317
H      0.59527326    -3.10956268     0.54332930
H     -1.74377630    -2.72557138     1.45931505
H     -2.35735475    -2.75153896    -0.20087629
H     -1.43218959    -5.06133215     1.35537572
H     -2.07844367    -6.40223821    -0.34039305
      17
Molecule      14648 -1653.16804852   CC#CCCOC=N
C      0.01860140     1.45634637     0.03267849
C      0.00505724     0.00133720    -0.02028806
C      0.00998823    -1.20163647    -0.06530193
C     -0.02084668    -2.65807453    -0.11645099
C     -1.44570462    -3.20083844     0.00962388
O     -1.35998217    -4.62443805    -0.05252654
C     -2.52302717    -5.29599978     0.04175468
N     -2.53046449    -6.55716985    -0.00471167
H      0.92015934     1.82651724     0.53306396
H     -0.00584785     1.89294796    -0.97180406
H     -0.84646997     1.84267331     0.58285945
H      0.40863249    -3.02261681    -1.05729878
H      0.58795595    -3.08781391     0.68804897
H     -1.88962623    -2.88471466     0.96189507
H     -2.07128477    -2.81836735    -0.80656752
H     -3.39973443    -4.64267009     0.15624049
H     -3.48463700    -6.90116600     0.08037526
      16
Molecule      14649 -1603.75983546   CC#CCCOC=O
C      0.09123207     1.40540294    -0.12261563
C     -0.01215740    -0.04214065    -0.00600121
C     -0.07974347    -1.24035177     0.08923890
C     -0.21193799    -2.68662330     0.21012372
C     -1.67430382    -3.10350585     0.42017228
O     -1.75774800    -4.51943580     0.60653166
C     -2.26568182    -5.26273215    -0.39549675
O     -2.34106336    -6.45248676    -0.34453773
H      0.52360145     1.69687422    -1.08600319
H     -0.89234166     1.88127099    -0.04357812
H      0.72566680     1.82352818     0.66645847
H      0.17415266    -3.18548791    -0.68804842
H      0.38135458    -3.06292750     1.05207797
H     -2.07951705    -2.63898258     1.32211702
H     -2.28898367    -2.79148513    -0.43258570
H     -2.60638297    -4.64838289    -1.25283620
      17
Molecule      14650 -1649.73055165   CC#CCNCC=O
C      0.18668268     0.67098653     1.13778129
C      0.05708731    -0.53235613     0.32839599
C     -0.03334661    -1.53071659    -0.34036764
C     -0.20021919    -2.73557889    -1.16232919
N     -1.59147788    -3.14362026    -1.40328825
C     -2.31289616    -3.52429195    -0.19632471
C     -1.97371262    -4.95104235     0.21205644
O     -2.04752699    -5.37426645     1.33538001
H      0.99327582     1.31287122     0.76686132
H     -0.73677860     1.26031276     1.12418233
H      0.40911453     0.42734879     2.18234544
H      0.27941822    -2.58990424    -2.13725693
H      0.32335861    -3.57825382    -0.69203437
H     -2.07768453    -2.38558745    -1.86815599
H     -2.16031099    -2.85906612     0.66710389
H     -3.38807188    -3.52260471    -0.42244814
H     -1.66422580    -5.59221224    -0.64555924
      16
Molecule      14651 -1581.61063373   CC#CCOCC=O
C     -0.00410138     1.47656216     0.09556845
C     -0.01370590     0.02211349     0.05154457
C     -0.02591149    -1.18029282     0.01480013
C     -0.01293224    -2.63434115    -0.02764724
O     -1.33996565    -3.13272934    -0.11023772
C     -1.39286120    -4.53492425    -0.15451814
C     -2.85250645    -4.94773988    -0.24001786
O     -3.21762348    -6.09145935    -0.29357427
H      1.02139544     1.86120748     0.11725081
H     -0.50029335     1.90412686    -0.78228892
H     -0.51830617     1.85150094     0.98701048
H      0.57462145    -2.98381907    -0.89399040
H      0.48433146    -3.03619186     0.87188650
H     -0.85680374    -4.94561768    -1.02765644
H     -0.94583196    -4.99804493     0.74221785
H     -3.55749177    -4.08797214    -0.24844979
      17
Molecule      14652 -1646.83459545   CN=COCC#CC
C      0.16214761     1.45013521     0.03002207
N      0.14129576     0.00640280     0.12877527
C      0.48981205    -0.64880017    -0.88524778
O      0.50681513    -1.99795896    -0.86114423
C      0.86458054    -2.62172455    -2.10262731
C      0.96692260    -4.05787309    -1.91344096
C      1.05590936    -5.25020636    -1.78282462
C      1.16101840    -6.69093039    -1.61126569
H      0.83430895     1.86156418     0.79180498
H      0.48344441     1.82946182    -0.95447434
H     -0.83719835     1.84754857     0.24126340
H      0.80533309    -0.20251938    -1.84285686
H      0.10546318    -2.39101028    -2.86403406
H      1.82216620    -2.21568965    -2.45986316
H      2.16551911    -7.05018632    -1.85942687
H      0.95367658    -6.97354379    -0.57354446
H      0.44679621    -7.22201884    -2.24960552
      17
Molecule      14653 -1643.94177680   CN=COCCC#C
C     -0.04878431     1.38975943     0.01546623
N      0.07006990    -0.05073981     0.09443032
C      0.51877829    -0.65005839    -0.91475854
O      0.65667633    -1.99275073    -0.91260753
C      1.17534403    -2.56808386    -2.10879889
C      1.24489709    -4.08002903    -1.88167777
C      1.76522388    -4.77849218    -3.04901339
C      2.19732531    -5.32702841    -4.02677159
H      0.54440317     1.85178781     0.81286088
H      0.27658955     1.81585268    -0.94803854
H     -1.09116204     1.68246801     0.18563791
H      0.82768283    -0.16147994    -1.85278583
H      0.52199297    -2.34224438    -2.96102266
H      2.17477558    -2.17091754    -2.32680842
H      1.87423119    -4.27548791    -1.00565843
H      0.24170476    -4.44470733    -1.63210125
H      2.57762844    -5.82729684    -4.88275949
      16
Molecule      14654 -1561.10425179   CN=COCCC#N
C      0.02235886     1.38525723    -0.04412498
N      0.03598828    -0.05613543    -0.18236607
C     -1.04706441    -0.66628640    -0.01155815
O     -1.09798723    -2.01483483    -0.12752294
C     -2.37108473    -2.60772210     0.08498626
C     -2.17302039    -4.11558908    -0.09875606
C     -3.41877435    -4.85101854     0.09465793
N     -4.41473465    -5.41471830     0.25155547
H      0.72884983     1.68393866     0.73823811
H      0.36771132     1.84501707    -0.97676151
H     -0.96681329     1.80356770     0.20343366
H     -2.01084204    -0.19428448     0.23579675
H     -2.74015829    -2.39325655     1.09585475
H     -3.10554442    -2.23001366    -0.63748974
H     -1.78426426    -4.31191681    -1.10319884
H     -1.42235900    -4.47354269     0.61325508
      17
Molecule      14655 -1617.38996864   CN=COCCC=O
C      0.03500733     1.39066115     0.10285319
N      0.03897745    -0.05009727     0.24372569
C     -1.03253384    -0.65914642     0.00275944
O     -1.09308928    -2.00611508     0.09791464
C     -2.37616761    -2.58865413    -0.11075061
C     -2.18943210    -4.10302618    -0.15745997
C     -3.51230234    -4.83703546    -0.11969332
O     -3.87006976    -5.64944916    -0.93106110
H      0.78398115     1.68879946    -0.63949656
H     -0.93840117     1.81012513    -0.20060530
H      0.32797898     1.85258275     1.05238553
H     -1.97718070    -0.18054699    -0.30180627
H     -3.05409561    -2.30915004     0.70896019
H     -2.81352159    -2.22465554    -1.05000622
H     -1.62873013    -4.40706898    -1.04388502
H     -1.61754416    -4.39567474     0.73387005
H     -4.15968648    -4.57290549     0.74982231
      14
Molecule      14656 -1539.41564202   CCC#CC#CC#C
C     -0.04682006     1.55894036     0.06001743
C      0.01046338     0.02041051    -0.01338808
C      0.68720172    -0.47082341    -1.20262730
C      1.25420914    -0.86749095    -2.19942991
C      1.88602334    -1.30782891    -3.30984608
C      2.45581303    -1.70489285    -4.31124960
C      3.08852542    -2.14584530    -5.42293579
C      3.65417911    -2.53974323    -6.41724022
H      0.95948962     1.98525713     0.06979607
H     -0.58125155     1.96941656    -0.80044345
H     -0.56466439     1.87137448     0.97116509
H      0.51860470    -0.37354791     0.87668654
H     -1.00789143    -0.38924736     0.01450190
H      4.15053010    -2.88628555    -7.28943415
      13
Molecule      14657 -1451.52039069   CCC#CC#CC#N
C     -0.04374730     1.55839271     0.05437459
C      0.01199374     0.01922575    -0.01553335
C      0.68789109    -0.47365865    -1.20305541
C      1.25471029    -0.87040907    -2.19942621
C      1.88564665    -1.31240725    -3.30854168
C      2.45391505    -1.71032157    -4.30764184
C      3.08884716    -2.15452785    -5.42377865
N      3.63269456    -2.53510158    -6.37980015
H      0.96254109     1.98417475     0.06490533
H     -0.57902658     1.96789836    -0.80574122
H     -0.56161646     1.86927134     0.96550497
H      0.52228116    -0.37671807     0.87208749
H     -1.00516234    -0.39285727     0.00942394
      12
Molecule      14658 -1345.41732461   OCC#CC#CC#C
O      0.01200746     1.45900820     0.00978461
C      0.00526342     0.03917162     0.00235973
C     -1.36618219    -0.44527003     0.01276894
C     -2.49668760    -0.88259919     0.02114611
C     -3.75822852    -1.36623410     0.03053463
C     -4.89596518    -1.80196766     0.03904397
C     -6.15887567    -2.28687017     0.04862728
C     -7.28820895    -2.72025978     0.05740037
H      0.93225541     1.74228739     0.00262995
H      0.51393079    -0.36348173    -0.88954449
H      0.53066041    -0.37281616     0.88019159
H     -8.27960835    -3.10050894     0.06508954
      11
Molecule      14659 -1256.97174749   OCC#CC#CC#N
O     -0.00030221     1.45706273     0.00995580
C      0.00486672     0.04031379     0.00239528
C     -1.36565740    -0.44979881     0.01275514
C     -2.49481125    -0.88846152     0.02109629
C     -3.75542037    -1.37380023     0.03045281
C     -4.88962215    -1.81150793     0.03890561
C     -6.15700907    -2.30222478     0.04841765
N     -7.24161578    -2.72358362     0.05664082
H      0.91674744     1.75074718     0.00296402
H      0.51087822    -0.36443330    -0.88986825
H      0.52761853    -0.37382151     0.88058820
      14
Molecule      14660 -1505.35442804   CCC#CC#CC=O
C     -0.04500335     1.56936623     0.05472800
C      0.01027660     0.03097191    -0.01189223
C      0.68507292    -0.47216980    -1.19677015
C      1.24984631    -0.87991950    -2.18893317
C      1.88019734    -1.33779846    -3.29642982
C      2.44521526    -1.75185228    -4.28959846
C      3.11949679    -2.20320396    -5.47501869
O      3.29149083    -3.36595597    -5.76667598
H      0.96169653     1.99458888     0.06305317
H     -0.57961785     1.97689872    -0.80692083
H     -0.56226764     1.88544360     0.96469923
H      0.51857013    -0.36341493     0.87778643
H     -1.00703179    -0.38097140     0.01658777
H      3.48377339    -1.38285788    -6.12634851
      12
Molecule      14661 -1311.45462962   OCC#CC#CC=O
O     -0.00310251     1.47223247     0.01044407
C      0.00444944     0.05441218     0.00233727
C     -1.36035224    -0.44697883     0.01253181
C     -2.48494230    -0.89657728     0.02070345
C     -3.74259290    -1.39693449     0.02990467
C     -4.87003310    -1.85013047     0.03818696
C     -6.21739864    -2.35037673     0.04845444
O     -6.51162054    -3.52458507     0.04597258
H      0.91362588     1.76694185     0.00414755
H      0.51401784    -0.34644352    -0.88981772
H      0.53094026    -0.35647225     0.87997823
H     -6.99095329    -1.55617265     0.05994072
      18
Molecule      14662 -1816.22512902   CCC#CC#CCC
C     -0.05260134     1.57405121     0.06952666
C      0.00203008     0.03557279     0.00137594
C      0.67900241    -0.46067464    -1.18798032
C      1.24513792    -0.85646981    -2.18287482
C      1.88071703    -1.30234249    -3.29996271
C      2.44679839    -1.69810995    -4.29489876
C      3.12370926    -2.19446786    -5.48424930
C      3.17818536    -3.73294778    -5.55239402
H      0.95490985     1.99802692     0.07631193
H     -0.58521598     1.98186651    -0.79354295
H     -0.56957023     1.89424717     0.97889786
H      0.50771984    -0.35334757     0.89513257
H     -1.01816235    -0.36935709     0.03331062
H      2.61806444    -1.80548500    -6.37800491
H      4.14394072    -1.78963655    -5.51618089
H      2.17063347    -4.15682643    -5.55917193
H      3.69511538    -4.05320771    -6.46176563
H      3.71076294    -4.14081880    -4.68932746
      16
Molecule      14663 -1622.79533520   CCC#CC#CCO
C     -0.03474336     1.55849851    -0.02546938
C      0.00940710     0.01868127     0.01814078
C      0.70733258    -0.49867814     1.18578209
C      1.29056432    -0.91465287     2.16218481
C      1.94514821    -1.38320223     3.25792337
C      2.52684792    -1.80393575     4.23205767
C      3.23222156    -2.27045871     5.41567980
O      3.27260539    -3.69219719     5.42383814
H      0.97542415     1.97546758    -0.04784993
H     -0.56839282     1.89489465    -0.91902323
H     -0.54645567     1.95732985     0.85423054
H     -1.01390415    -0.37888592     0.00299068
H      0.49451698    -0.36097552    -0.89068400
H      4.24826019    -1.84154300     5.41739221
H      2.72191282    -1.87977071     6.31194832
H      3.74694768    -3.95992647     6.21779794
      14
Molecule      14664 -1429.13210786   OCC#CC#CCO
O     -0.01478452     1.46250779     0.01018177
C     -0.00418884     0.04111264     0.00227502
C     -1.37102174    -0.45894253     0.01266050
C     -2.49424514    -0.90796966     0.02096851
C     -3.75830215    -1.40824628     0.03035206
C     -4.88150180    -1.85733077     0.03865769
C     -6.24824593    -2.35762868     0.04902819
O     -6.23741738    -3.77903742     0.04140775
H      0.90235324     1.75540876     0.00350513
H      0.51120229    -0.35186513    -0.88989608
H      0.52820182    -0.36158903     0.88000715
H     -6.76376909    -1.96454573     0.94107429
H     -6.78062365    -1.95517979    -0.82882464
H     -7.15450107    -4.07211277     0.04796285
      16
Molecule      14665 -1613.39649837   CC#CCC#CCO
C      0.03398625     1.48189424    -0.25919931
C      0.00867650     0.04446165    -0.03007954
C     -0.01563902    -1.14337473     0.15680146
C     -0.03787241    -2.58982980     0.38746068
C     -1.37252736    -3.18532933     0.29164782
C     -2.46297947    -3.68502007     0.20821707
C     -3.79370554    -4.27279273     0.12825048
O     -3.85927105    -5.16455761    -0.97887252
H      0.69043319     1.74055324    -1.09731719
H     -0.96644477     1.86239254    -0.49286266
H      0.39537200     2.02065118     0.62366566
H      0.62491095    -3.08781601    -0.33432683
H      0.38941374    -2.81139424     1.37566182
H     -4.01442072    -4.79578901     1.07333833
H     -4.53625417    -3.46365965     0.03256506
H     -4.75122416    -5.52593552    -1.00196735
      18
Molecule      14666 -1806.27408386   CCC#CCC#CC
C     -0.69997752     1.17789906    -0.36479411
C      0.48612529     0.34125577     0.14843212
C      1.24468159    -0.29572414    -0.92337802
C      1.85280281    -0.81393510    -1.82338328
C      2.60392041    -1.44387584    -2.91271775
C      2.19602016    -2.82320229    -3.19261347
C      1.86548746    -3.95573402    -3.42682808
C      1.46214586    -5.32634293    -3.70675378
H     -0.35444653     1.97644036    -1.02702094
H     -1.40016578     0.55404243    -0.92686193
H     -1.23773381     1.63268032     0.47260428
H      1.15568805     0.97929073     0.73966572
H      0.11903261    -0.42881346     0.83913336
H      2.49703267    -0.84003628    -3.82517079
H      3.67702664    -1.42222616    -2.67480388
H      1.10018028    -5.43405416    -4.73525454
H      2.29723251    -6.02324378    -3.57489594
H      0.65591442    -5.64598438    -3.03728346
      18
Molecule      14667 -1802.72614533   CCC#CCCC#C
C      0.04249025     1.56611492     0.01001289
C     -0.00519460     0.02706568     0.00210819
C     -1.36553818    -0.50195676     0.01225650
C     -2.50176262    -0.90267561     0.02107235
C     -3.85902349    -1.43443497     0.03122723
C     -3.88360369    -2.98673232     0.02321514
C     -5.23945438    -3.51937029     0.03326243
C     -6.37036566    -3.92657664     0.04178624
H      1.07912159     1.91599923     0.00202237
H     -0.46654903     1.97471553    -0.86709645
H     -0.44967866     1.96510832     0.90106375
H      0.52682903    -0.35013291    -0.88088296
H      0.54357438    -0.35964789     0.87061778
H     -4.40165736    -1.07834322     0.91486004
H     -4.41839990    -1.06904521    -0.83805526
H     -3.34485555    -3.34669882    -0.86080527
H     -3.32818406    -3.35601989     0.89295658
H     -7.36288720    -4.30231047     0.04915982
      17
Molecule      14668 -1720.70877520   CCC#CCCC#N
C     -0.04533129     1.56103645     0.05910645
C      0.00817162     0.02361083    -0.00912563
C      0.68716941    -0.47018007    -1.20293578
C      1.25355933    -0.84058789    -2.19938967
C      1.93136417    -1.33348112    -3.39101255
C      1.96876063    -2.88407006    -3.42662657
C      2.64624517    -3.39154095    -4.61711043
N      3.18566676    -3.77247459    -5.56535985
H      0.96236229     1.98491332     0.06578012
H     -0.57766678     1.96990918    -0.80379754
H     -0.56167999     1.88326383     0.96800171
H      0.51376328    -0.36554115     0.88390947
H     -1.01179447    -0.38042600     0.02241738
H      1.43074721    -0.96971255    -4.29582127
H      2.95838965    -0.95268431    -3.43390206
H      2.48009712    -3.26257531    -2.53585410
H      0.94846027    -3.27966244    -3.40019196
      16
Molecule      14669 -1609.94645131   OCC#CCCC#C
O      0.16115055     0.79689539     1.02568506
C     -0.05383782     0.17277173    -0.23499839
C     -1.39045709    -0.40585487    -0.27549910
C     -2.49599911    -0.87850618    -0.33421909
C     -3.82171605    -1.48076093    -0.37742732
C     -3.87252208    -2.85627062     0.34022269
C     -5.19971198    -3.45497773     0.29198693
C     -6.30599410    -3.92133762     0.23378671
H      1.04929249     1.16815736     1.01316522
H      0.04891120     0.89645347    -1.06031961
H      0.68841109    -0.62190596    -0.41677701
H     -4.55454937    -0.81043629     0.08636327
H     -4.14223986    -1.61027864    -1.41775643
H     -3.14013653    -3.52737271    -0.12283284
H     -3.55546717    -2.72613583     1.38112825
H     -7.27777506    -4.34696344     0.19226956
      15
Molecule      14670 -1527.76216367   OCC#CCCC#N
O      0.19623804     0.65917809     1.06064947
C     -0.07728623     0.20207903    -0.25751244
C     -1.40470886    -0.39896990    -0.29952502
C     -2.50374856    -0.88558575    -0.35727802
C     -3.82100245    -1.50462069    -0.39704125
C     -3.85124833    -2.84048483     0.39111899
C     -5.16843067    -3.47082638     0.35158658
N     -6.21748595    -3.95313258     0.30662429
H      1.07352643     1.05553565     1.05105914
H     -0.03779428     1.02905716    -0.98517495
H      0.66557982    -0.54381033    -0.58445940
H     -4.57342813    -0.82563301     0.01983849
H     -4.11843558    -1.69393064    -1.43479017
H     -3.11130696    -3.53234904    -0.02326483
H     -3.57082144    -2.66104831     1.43370501
      18
Molecule      14671 -1776.91730838   CCC#CCCC=O
C      0.03271215     1.56191780    -0.07953176
C      0.00934236     0.03214244     0.09299747
C     -1.34165307    -0.51476847     0.17275424
C     -2.46824969    -0.93556667     0.24152727
C     -3.81678371    -1.48402011     0.31410747
C     -3.91333151    -2.90819778    -0.28323862
C     -5.33852400    -3.41210985    -0.30321931
O     -5.70435696    -4.47019757     0.13767446
H      1.06370225     1.92397305    -0.13346493
H     -0.48509370     1.85778666    -0.99597245
H     -0.46253420     2.05508252     0.76125269
H      0.54334973    -0.43839380    -0.74264276
H      0.56719605    -0.24270448     0.99746650
H     -4.15440650    -1.50789950     1.35826476
H     -4.51630031    -0.82274460    -0.21531026
H     -3.55613258    -2.87556388    -1.32147785
H     -3.28924729    -3.61514199     0.26812320
H     -6.06466704    -2.70879508    -0.77788129
      17
Molecule      14672 -1671.20204315   CCC#CCNC=O
C     -0.14468099     1.37160985    -0.56983415
C     -0.07131390     0.13818712     0.34872296
C     -1.36063082    -0.52159420     0.52766523
C     -2.44134643    -1.03711959     0.65818875
C     -3.73393280    -1.68988038     0.83473010
N     -3.85456062    -2.90538790     0.03393129
C     -4.95471214    -3.17234523    -0.71745786
O     -5.95419966    -2.48646888    -0.76003767
H      0.84373186     1.82911412    -0.67234113
H     -0.50215248     1.09409352    -1.56497504
H     -0.83037017     2.11898248    -0.16196499
H      0.64873875    -0.58223937    -0.06037811
H      0.32419416     0.43207100     1.32942331
H     -3.89643375    -1.91643704     1.89770101
H     -4.55796322    -1.04030034     0.52230408
H     -3.05413265    -3.51309389    -0.03391541
H     -4.83748084    -4.10985513    -1.29597942
      17
Molecule      14673 -1650.01795099   CCC#CCOC=N
C      0.09409242     0.84397963     0.36996114
C     -0.58162635     0.00224893    -0.72781098
C     -1.96077320    -0.35327448    -0.41286277
C     -3.09762755    -0.63135457    -0.12762761
C     -4.46948882    -0.99086609     0.21236076
O     -4.57350321    -2.21082727     0.95854527
C     -4.32158008    -3.34428641     0.27004992
N     -4.36845662    -4.45849077     0.85941400
H      1.12372355     1.08090930     0.08670504
H     -0.44490701     1.78194658     0.52765376
H      0.11252500     0.30130185     1.31862575
H     -0.55910017     0.54800360    -1.67975127
H     -0.00547440    -0.91665933    -0.89538269
H     -4.92025709    -0.23283119     0.85887360
H     -5.08640676    -1.05495703    -0.69504666
H     -4.09336596    -3.17372406    -0.79053454
H     -4.16952594    -5.20762642     0.19956355
      16
Molecule      14674 -1600.21691700   CCC#CCOC=O
C      0.77779122     1.05890614     0.16370125
C     -0.20756914     0.01545149    -0.39313628
C      0.21484264    -0.55574471    -1.66674631
C      0.57791530    -1.01694330    -2.71841534
C      1.01920299    -1.58871578    -3.98151634
O      1.77611401    -2.80484655    -3.80828971
C      3.08286747    -2.65971244    -3.51074576
O      3.80242723    -3.58965968    -3.30685296
H      1.76292323     0.61443972     0.32811225
H      0.89486214     1.89419348    -0.53189230
H      0.41391190     1.45256060     1.11703157
H     -0.33826368    -0.79575591     0.33415034
H     -1.19869428     0.47015636    -0.51670470
H      0.16817919    -1.87676269    -4.60419767
H      1.61412515    -0.86326041    -4.55212038
H      3.40655851    -1.60075831    -3.48960711
      16
Molecule      14675 -1585.80616204   OCC#CCCC=O
O      0.15214898     1.20779906    -0.64669749
C      0.00151045     0.14808162     0.28733515
C     -1.35131051    -0.40775243     0.32798990
C     -2.46999915    -0.85496414     0.31771531
C     -3.81472557    -1.41547898     0.30777164
C     -3.88526641    -2.79775362    -0.38321132
C     -5.26593915    -3.40678436    -0.27863134
O     -5.90020229    -3.84038314    -1.20418647
H     -0.17303799     0.89178045    -1.49613713
H      0.72158109    -0.66322590     0.09333991
H      0.26329016     0.57343435     1.26258882
H     -4.18320221    -1.50440518     1.33867798
H     -4.49734199    -0.72078900    -0.19805524
H     -3.60051850    -2.73348552    -1.43584484
H     -3.18269515    -3.47600739     0.11959716
H     -5.67640740    -3.43322062     0.75938179
      15
Molecule      14676 -1478.42046661   OCC#CCNC=O
O      0.28866778     0.66576764     0.91250924
C     -0.11132268     0.10134528    -0.33020535
C     -1.47618660    -0.39738588    -0.22565015
C     -2.60421407    -0.81245909    -0.16791555
C     -3.96891723    -1.31428002    -0.05928471
N     -4.03409568    -2.62310328     0.58284590
C     -4.71411752    -3.66463022     0.03407062
O     -5.37205213    -3.60948560    -0.98319020
H      1.18695834     0.99412244     0.80249535
H     -0.06687098     0.84591574    -1.14164355
H      0.55190785    -0.72837135    -0.62449239
H     -4.58704632    -0.58877631     0.48682449
H     -4.42547339    -1.44060135    -1.04636334
H     -3.47347477    -2.78062205     1.40493721
H     -4.60380139    -4.58780568     0.63589941
      15
Molecule      14677 -1457.08263463   OCC#CCOC=N
O     -0.46507873     0.44830189     1.35612403
C     -0.37600204    -0.16622917     0.07771613
C     -1.69808048    -0.60376147    -0.34934269
C     -2.78097985    -0.97277187    -0.72298724
C     -4.09730213    -1.43030401    -1.15146616
O     -4.33164207    -2.82131702    -0.90578802
C     -4.47380839    -3.17476721     0.39109009
N     -4.67335095    -4.38353052     0.68921871
H      0.42507845     0.71182413     1.61110779
H      0.02857676     0.52914513    -0.67572474
H      0.29512298    -1.04016206     0.09643620
H     -4.88002038    -0.82493101    -0.67346874
H     -4.21182829    -1.31548449    -2.23282263
H     -4.39928339    -2.33058522     1.08890931
H     -4.76881673    -4.47993074     1.69809372
      14
Molecule      14678 -1406.89944737   OCC#CCOC=O
O      0.14322234     0.77998337     0.70757268
C     -0.28274216    -0.11459312    -0.30936831
C     -1.68383503    -0.45826100    -0.10362400
C     -2.83998362    -0.75275771     0.05218441
C     -4.23571242    -1.11393115     0.24596313
O     -4.39845635    -2.39082943     0.89346601
C     -4.34581179    -3.47919920     0.09827591
O     -4.42935498    -4.59022172     0.52436835
H      1.07619265     0.96410501     0.55758630
H     -0.16880549     0.33018557    -1.31153558
H      0.30917807    -1.04428907    -0.30505692
H     -4.73334316    -0.39678031     0.90384756
H     -4.77334861    -1.11234359    -0.71136104
H     -4.23066635    -3.22589502    -0.97388811
      17
Molecule      14679 -1647.74573920   COC=NCC#CC
C      0.68442261     0.90006369     0.35184312
O     -0.00123973     0.12406610    -0.62249032
C      0.65663346    -0.97095902    -1.05435240
N      0.12774351    -1.71858174    -1.91742821
C      0.84759055    -2.90072530    -2.37783779
C      2.17296780    -3.17230546    -1.80984286
C      3.26078556    -3.38765484    -1.33804352
C      4.57762619    -3.67178530    -0.78434392
H      0.87987090     0.32164860     1.26318295
H      1.63303169     1.28952459    -0.03773044
H      0.02886718     1.73714001     0.59510075
H      1.64254836    -1.12927017    -0.59920020
H      0.19648293    -3.76789374    -2.20230113
H      0.93305660    -2.82546505    -3.47043258
H      4.99777532    -4.58506249    -1.21996853
H      5.28167063    -2.85679941    -0.98539564
H      4.53415358    -3.81431304     0.30105868
      17
Molecule      14680 -1640.05372813   CCN=COCC#C
C      0.70925519     1.29277772    -0.68187356
C     -0.07290560    -0.00203170    -0.43746510
N      0.58576275    -1.27596673    -0.67319988
C      1.77548108    -1.32110661    -1.06660700
O      2.37020756    -2.52835936    -1.25985801
C      3.71327839    -2.48166111    -1.74002187
C      3.81675687    -2.07024864    -3.13813422
C      3.89517829    -1.72391487    -4.28577025
H      1.59360925     1.36371282    -0.03934841
H      1.03631180     1.38197756    -1.72334335
H      0.07011957     2.15276487    -0.46039185
H     -0.43200468    -0.01744547     0.60021522
H     -0.98196036     0.00322863    -1.05341631
H      2.42915731    -0.46706171    -1.27934362
H      4.32367401    -1.82115686    -1.10794773
H      4.09568474    -3.49837291    -1.61435175
H      3.96527256    -1.42411923    -5.30243850
      16
Molecule      14681 -1555.65370455   CCN=COCC#N
C      0.77965135     1.31887092    -0.46675515
C     -0.07692755     0.05208505    -0.38815614
N      0.52666126    -1.22312687    -0.73980875
C      1.72149114    -1.29564936    -1.10100685
O      2.24785670    -2.52139073    -1.40852329
C      3.59628340    -2.52190854    -1.83122153
C      3.77036181    -2.00307203    -3.19892907
N      3.90846374    -1.58508679    -4.26672389
H      1.64123107     1.27276557     0.20824309
H      1.14847404     1.50068051    -1.48181560
H      0.17786321     2.18420675    -0.17406027
H     -0.47479213    -0.05877758     0.62887596
H     -0.95977026     0.16761075    -1.02992771
H      2.43640344    -0.47073620    -1.20349084
H      4.23731688    -1.94420043    -1.15175115
H      3.92643604    -3.56306863    -1.79962458
      17
Molecule      14682 -1643.17935279   COC=NCCC#C
C     -0.06377279     1.38354089    -0.00710445
O     -0.00523338    -0.03689283     0.05481004
C      0.56972123    -0.64238131    -1.00041603
N      0.68346352    -1.89504649    -1.03975601
C      1.31534275    -2.47112010    -2.20847884
C      2.54860191    -3.29776592    -1.78457502
C      3.18641375    -3.96538888    -2.91112888
C      3.69045409    -4.50175375    -3.86159773
H      0.93931983     1.82610831    -0.03489448
H     -0.63420053     1.72456595    -0.87950382
H     -0.57220717     1.70919286     0.90091511
H      0.90923030     0.04364030    -1.79346756
H      0.60256663    -3.14341457    -2.69993499
H      1.62082484    -1.71769967    -2.95358426
H      3.26614054    -2.63547265    -1.28466733
H      2.23278126    -4.03112344    -1.03372801
H      4.14518978    -4.98454260    -4.69051926
      16
Molecule      14683 -1561.57111884   COC=NCCC#N
C      0.02641765     1.37255964     0.10470562
O      0.05987462    -0.04763369    -0.00624208
C     -1.13135663    -0.66416659     0.02969814
N     -1.20873660    -1.91792227    -0.07001188
C     -2.52745482    -2.50863896    -0.01875108
C     -2.74983794    -3.35872291    -1.28877902
C     -4.03863263    -4.04440095    -1.27780132
N     -5.06503900    -4.57467173    -1.25018218
H      1.06420250     1.70518874     0.07607955
H     -0.51997621     1.82618940    -0.73054823
H     -0.42683844     1.68907527     1.05138464
H     -1.99512170     0.00837493     0.15544507
H     -2.58966138    -3.16909585     0.85386734
H     -3.33861827    -1.76777164     0.07254128
H     -2.69234744    -2.71962018    -2.17645426
H     -1.94397938    -4.09462375    -1.37360657
      17
Molecule      14684 -1615.80676224   CCN=COCC=O
C      0.52726094     0.95046185     0.53112281
C     -0.30640828     0.04287903    -0.37887794
N      0.37616289    -0.78682892    -1.35797128
C      1.62516176    -0.77635536    -1.45392080
O      2.23742733    -1.58701313    -2.35690474
C      3.63215132    -1.42943641    -2.52619861
C      4.23796526    -2.78724369    -2.85019826
O      5.36104283    -2.92636090    -3.25230674
H      1.22314716     0.37794448     1.15390942
H      1.10522627     1.68381089    -0.04162806
H     -0.13667326     1.50416044     1.20149650
H     -0.91383571    -0.63140674     0.23907255
H     -1.03182694     0.65277754    -0.93304264
H      2.32666246    -0.17345274    -0.86296919
H      3.86037016    -0.72787205    -3.33883633
H      4.11289616    -1.05000524    -1.61167982
H      3.54781593    -3.63964350    -2.66939894
      17
Molecule      14685 -1617.51547053   COC=NCCC=O
C      0.03685022     1.38163812     0.06374303
O      0.06698436    -0.03868973    -0.02703068
C     -1.13023489    -0.64965792     0.00034467
N     -1.21351662    -1.90287875    -0.08895481
C     -2.53864831    -2.48662338    -0.05422571
C     -2.82058605    -3.24949517    -1.36195009
C     -4.07500972    -4.08434477    -1.26917171
O     -5.01083378    -4.01713258    -2.02371051
H      1.07621799     1.71100802     0.05384644
H     -0.48906201     1.82692480    -0.78926269
H     -0.43622248     1.71424074     0.99547999
H     -1.99066075     0.03017543     0.10942620
H     -2.57962079    -3.19560741     0.78374440
H     -3.33313889    -1.73955879     0.11616746
H     -2.90345865    -2.56641086    -2.21131455
H     -1.97260980    -3.92402893    -1.54257399
H     -4.08240283    -4.80248812    -0.41419201
      16
Molecule      14686 -1627.44643539   CC#CC#CCCO
C      0.00694428     1.48434070     0.00969571
C      0.01317249     0.03265263     0.00187253
C      0.01927616    -1.17769672    -0.00466561
C      0.02651566    -2.53793474    -0.01201131
C      0.03378563    -3.74876719    -0.01855116
C      0.02203569    -5.20187993    -0.02624131
C     -1.39761961    -5.78417627    -0.01549883
O     -1.25954398    -7.19405312    -0.02445956
H      1.02704029     1.88502043     0.00203144
H     -0.51345857     1.88439708    -0.86799244
H     -0.49644774     1.87493511     0.90145422
H      0.54530240    -5.58394893    -0.91199537
H      0.56248447    -5.59340013     0.84494845
H     -1.93025429    -5.43032404     0.87948729
H     -1.94762675    -5.42073733    -0.89602169
H     -2.13826929    -7.58416422    -0.01761160
      18
Molecule      14687 -1816.79804517   CCCC#CC#CC
C     -0.02350115     1.57991955     0.01850524
C     -0.00365558     0.05035887     0.01156029
C      0.70653220    -0.51878465    -1.23579032
C      0.73980086    -1.97280571    -1.26783659
C      0.75698056    -3.18382469    -1.27575239
C      0.77709476    -4.54399163    -1.28612033
C      0.79485574    -5.75428765    -1.29511348
C      0.81630753    -7.20596049    -1.30615544
H      0.99214645     1.99105839     0.01047413
H     -0.54753951     1.97503835    -0.85893923
H     -0.53037149     1.96303218     0.90907581
H      0.50154900    -0.32593246     0.90779238
H     -1.02595735    -0.34183294     0.04534185
H      0.20628795    -0.14428988    -2.13989316
H      1.73303045    -0.12837291    -1.27789516
H      1.32694372    -7.58881920    -2.19722142
H      1.33895313    -7.60265098    -0.42820302
H     -0.19903830    -7.61873467    -1.30265108
      16
Molecule      14688 -1618.63369240   COCC#CC#CC
C     -0.00334091     1.42893267    -0.01181260
O     -0.02471840     0.02120100     0.04945842
C      0.61747998    -0.56675914    -1.06505249
C      0.57493129    -2.01686273    -0.96591091
C      0.55915944    -3.22576303    -0.91766302
C      0.53714640    -4.58379859    -0.85589255
C      0.51795790    -5.79269756    -0.80157225
C      0.49400850    -7.24250390    -0.73491152
H      1.02538574     1.82332736    -0.02097013
H     -0.52385202     1.80834964    -0.90569170
H     -0.51578307     1.79748520     0.87929105
H      0.13195632    -0.24478237    -2.00390599
H      1.66799234    -0.22989371    -1.12665934
H      0.98275358    -7.68548695    -1.61009724
H      1.01491084    -7.60763694     0.15742426
H     -0.53370647    -7.62137798    -0.70051294
      18
Molecule      14689 -1799.59675560   CCCC#CCC#C
C      0.00390708     1.57894921     0.08282212
C      0.04885386     0.05022549     0.04883728
C      0.61679131    -0.49027264    -1.27965388
C      0.66303278    -1.94719596    -1.33563814
C      0.69036041    -3.15000855    -1.35683460
C      0.72382619    -4.61397019    -1.38808874
C      1.52191926    -5.16072452    -2.48793767
C      2.17211364    -5.62176450    -3.38574526
H      1.00414829     2.00915671    -0.04033462
H     -0.62768677     1.97600011    -0.71975817
H     -0.39905441     1.94137265     1.03324919
H      0.66117796    -0.32812321     0.87500569
H     -0.95619447    -0.36044181     0.19682560
H      0.01152458    -0.10967208    -2.11355769
H      1.62639200    -0.08555934    -1.43265851
H      1.11759147    -4.99450726    -0.43519309
H     -0.30052628    -5.00574398    -1.45910671
H      2.74869232    -6.02352137    -4.18161704
      17
Molecule      14690 -1717.29324116   CCCC#CCC#N
C      0.20432226     1.52377106     0.14540678
C      0.32889719     0.00225332     0.04927170
C      0.21515036    -0.50187216    -1.40429542
C      0.33437888    -1.95022167    -1.52295234
C      0.43914127    -3.14638907    -1.59247211
C      0.56129249    -4.59871678    -1.69053334
C      1.95560070    -5.06335823    -1.67664381
N      3.04658811    -5.44114009    -1.66630534
H      0.98997230     2.02424807    -0.43138041
H     -0.76124233     1.86940923    -0.24040095
H      0.28783573     1.86043222     1.18283078
H      1.28900509    -0.32554203     0.46252516
H     -0.44829191    -0.47955907     0.65288538
H     -0.74531425    -0.17999380    -1.82861906
H      0.99045331    -0.02414701    -2.01792548
H      0.03210969    -5.08911925    -0.86305783
H      0.09035577    -4.96542513    -2.61196271
      16
Molecule      14691 -1601.94696060   COCC#CCC#C
C     -0.12766786     1.37188115    -0.41047726
O     -0.12090823    -0.03659420    -0.42423319
C     -1.10615177    -0.57917198     0.43343849
C     -1.06923466    -2.03449011     0.38496448
C     -1.06081480    -3.23625155     0.36006049
C     -1.03388067    -4.69926507     0.32567525
C     -2.24105912    -5.29862489    -0.24685965
C     -3.22657633    -5.80210024    -0.71186369
H      0.65656667     1.70512527    -1.09361782
H     -1.09316823     1.78082749    -0.74913243
H      0.08029083     1.77350554     0.59438674
H     -0.94428186    -0.23483725     1.47025965
H     -2.10982103    -0.22420370     0.13989571
H     -0.15738736    -5.02883768    -0.24928390
H     -0.88233895    -5.08914949     1.34174037
H     -4.09952095    -6.24238430    -1.12594039
      15
Molecule      14692 -1519.15524379   COCC#CCC#N
C      0.27442624     1.38812765     0.11861532
O      0.30133977    -0.02171107     0.11763618
C      0.31265296    -0.55001315    -1.19198472
C      0.35001288    -2.00622797    -1.14165154
C      0.38483188    -3.20692008    -1.12391970
C      0.41994886    -4.66614733    -1.08517211
C      1.64225111    -5.23221202    -1.67227607
N      2.59620837    -5.69034500    -2.13364563
H      1.16005668     1.81439465    -0.37846429
H     -0.62413159     1.78040255    -0.38356372
H      0.26535289     1.70835266     1.16243267
H     -0.58019176    -0.22038110    -1.75182152
H      1.18848149    -0.18126674    -1.75407019
H      0.34245973    -5.01797762    -0.04834593
H     -0.44263095    -5.08874600    -1.61629925
      16
Molecule      14693 -1610.42900610   OCCC#CCC#C
O     -0.05855320     1.25211067    -0.47949394
C     -0.58292318    -0.06092786    -0.57922844
C     -0.56512972    -0.65534686     0.83369251
C     -1.08403465    -2.01633313     0.87106600
C     -1.51716950    -3.13863546     0.87197523
C     -2.04164098    -4.50590732     0.89145589
C     -2.45168574    -4.99542721    -0.42667494
C     -2.79137677    -5.40835574    -1.50158274
H     -0.06022640     1.64518523    -1.35682481
H     -1.61407110    -0.06140498    -0.96235668
H      0.02012466    -0.69231073    -1.24836076
H      0.46546170    -0.62641000     1.20787492
H     -1.15182321    -0.00203341     1.49091614
H     -1.28493386    -5.18543759     1.30779497
H     -2.89759291    -4.56303225     1.57832362
H     -3.09067639    -5.76994717    -2.45390350
      15
Molecule      14694 -1527.96296670   OCCC#CCC#N
O     -0.00707558     1.33241923     0.28559591
C     -0.33374286    -0.02404954     0.52740939
C     -0.89947281    -0.57981466    -0.78550492
C     -1.28032111    -1.98133404    -0.67725033
C     -1.58578642    -3.13824535    -0.55887601
C     -1.96140380    -4.54410593    -0.42938685
C     -1.70856349    -5.08363650     0.91394241
N     -1.51392845    -5.51761088     1.96598837
H      0.35129635     1.70658233     1.09552896
H      0.54754302    -0.61192975     0.82325328
H     -1.08598563    -0.12946710     1.32290460
H     -1.76353971     0.02919822    -1.07679161
H     -0.14624607    -0.44848494    -1.57148035
H     -3.02622778    -4.68344747    -0.65712832
H     -1.41166848    -5.16044948    -1.15260467
      18
Molecule      14695 -1777.25239843   CCCC#CCC=O
C     -0.32860767     1.52371732    -0.11401485
C     -0.19345602     0.00074857    -0.16269472
C      1.02685712    -0.45235324    -0.99058106
C      1.17526563    -1.90212188    -1.05222669
C      1.27741626    -3.10227919    -1.06964884
C      1.38759627    -4.55118135    -1.15974002
C      1.07551705    -5.07007732    -2.56498785
O      0.47679186    -6.08767721    -2.78334179
H      0.55666259     1.98746387     0.33536108
H     -0.44881692     1.94471152    -1.11847214
H     -1.19803552     1.82366096     0.47836438
H     -0.10181292    -0.40303973     0.85169636
H     -1.09728830    -0.44566467    -0.59184528
H      0.94230118    -0.05080244    -2.00949782
H      1.93781217    -0.00717113    -0.56795572
H      2.41613251    -4.87036852    -0.92890023
H      0.73042285    -5.06787719    -0.45245716
H      1.46475244    -4.42684643    -3.38413177
      16
Molecule      14696 -1579.54612758   COCC#CCC=O
C     -0.03911969     1.30852683     0.54615051
O     -0.05655398    -0.09430758     0.41248159
C     -1.13839410    -0.53719113    -0.38264891
C     -1.11766266    -1.98950851    -0.49423058
C     -1.10587398    -3.18701723    -0.61216083
C     -1.13257890    -4.63832150    -0.70747513
C     -2.15421145    -5.26844769     0.24280632
O     -2.82279728    -6.22461592    -0.03928217
H      0.81885931     1.56193069     1.17238030
H      0.06893696     1.81167018    -0.42800975
H     -0.95596183     1.68563074     1.02681404
H     -2.09791054    -0.21049158     0.05576073
H     -1.08740010    -0.08742121    -1.39001190
H     -1.34588014    -4.98787067    -1.72290334
H     -0.14890872    -5.04757763    -0.42970379
H     -2.21959639    -4.77226320     1.23525292
      16
Molecule      14697 -1588.00370020   OCCC#CCC=O
O     -0.03403546     1.35568881     0.39681222
C     -0.09788475    -0.05929670     0.41789057
C     -1.21321815    -0.46686080    -0.55175698
C     -1.39115999    -1.91078134    -0.62831235
C     -1.51042126    -3.10765912    -0.68909393
C     -1.69081722    -4.55198808    -0.71164022
C     -2.45170604    -5.06087693     0.51477197
O     -2.19370376    -6.08756250     1.08109190
H      0.65989770     1.63678588     0.99994910
H      0.84992065    -0.51660813     0.09711205
H     -0.32881082    -0.44361893     1.42256174
H     -2.14411215     0.01621197    -0.23089481
H     -0.97851820    -0.05747569    -1.54183870
H     -2.28236664    -4.84619627    -1.59273060
H     -0.74120005    -5.09365566    -0.77297670
H     -3.28536150    -4.40067995     0.83914619
      22
Molecule      14698 -2086.24245354   CCCC#CCCC
C     -0.03419938     1.59469186    -0.01407243
C     -0.00738678     0.06510551    -0.01188856
C      0.72755320    -0.50885045     1.21682289
C      0.76430750    -1.96724020     1.23777853
C      0.77566354    -3.17212041     1.22263347
C      0.81241654    -4.63051070     1.24358943
C      1.54738968    -5.20446673     2.47228118
C      1.57419897    -6.73405312     2.47446599
H      0.97979825     2.01018551    -0.02370392
H     -0.55964007     1.98029204    -0.89297196
H     -0.54226690     1.98480508     0.87508863
H     -1.02910506    -0.33051066    -0.02882813
H      0.48085278    -0.30532039    -0.92024811
H      1.75218159    -0.11254077     1.24034962
H      0.24361037    -0.13773368     2.13090642
H     -0.21221317    -5.02681899     1.22009102
H      1.29633401    -5.00162888     0.32949275
H      2.56910924    -4.80885250     2.48919172
H      1.05917598    -4.83403861     3.38065388
H      2.09966297    -7.11965349     3.35335149
H      0.56020061    -7.14954443     2.48412580
H      2.08224116    -7.12416841     1.58529135
      20
Molecule      14699 -1897.09729437   CCCC#CCCO
C      0.01493588     1.56548252     0.01049156
C      0.01359232     0.03572206     0.00242786
C     -1.41309452    -0.55082136     0.01201816
C     -1.43552762    -2.00952819     0.00439529
C     -1.41496931    -3.21409580    -0.00236709
C     -1.43137303    -4.67138834    -0.01001695
C     -2.85331093    -5.24306173     0.00163771
O     -2.73268964    -6.65570512    -0.00724398
H      1.03538665     1.96015208     0.00349112
H     -0.50370174     1.96833484    -0.86678026
H     -0.48796471     1.95900444     0.90106005
H      0.54305081    -0.33787794    -0.88113614
H      0.55864435    -0.34713554     0.87244235
H     -1.94986036    -0.17738751     0.89504101
H     -1.96546074    -0.16801315    -0.85726453
H     -0.91234264    -5.05903696    -0.89546451
H     -0.89411367    -5.06847711     0.86024187
H     -3.38320169    -4.88438623     0.89667561
H     -3.40161537    -4.87479513    -0.87828643
H     -3.61648945    -7.03398198    -0.00014597
      20
Molecule      14700 -1888.91331588   CCCC#CCOC
C     -0.01681443     1.48886099    -0.32515605
C     -0.12706636    -0.03692001    -0.32760033
C     -1.31461899    -0.54050156     0.51784946
C     -1.44516849    -1.99259056     0.53001424
C     -1.53603428    -3.19296886     0.51685955
C     -1.63753124    -4.64536265     0.53205148
O     -2.45473872    -5.09275690    -0.53440104
C     -2.57721306    -6.49499617    -0.55160766
H      0.83075671     1.82479482    -0.92995699
H     -0.92157366     1.95348607    -0.73296309
H      0.12454236     1.87609969     0.69021518
H     -0.24230092    -0.40614922    -1.35262451
H      0.79630256    -0.48295774     0.05859215
H     -1.20840990    -0.17463808     1.54834204
H     -2.24492953    -0.09623995     0.13851252
H     -0.63095366    -5.09361452     0.45397592
H     -2.05364514    -4.98293903     1.49804171
H     -3.21792017    -6.75377408    -1.39757034
H     -1.60146539    -6.99147147    -0.67894549
H     -3.03673567    -6.87898303     0.37367137
      18
Molecule      14701 -1699.70540576   COCC#CCCO
C     -0.25194745     1.28350619    -0.55306712
O     -0.31347282    -0.12309114    -0.54028216
C     -1.02367844    -0.61207359     0.58243295
C     -1.06111028    -2.06758675     0.56225224
C     -1.09653391    -3.27063524     0.57384928
C     -1.15705827    -4.72563014     0.55905805
C     -2.18205248    -5.26496198    -0.44476067
O     -2.14364783    -6.67886541    -0.35334714
H      0.30812218     1.57476934    -1.44440635
H     -1.25481649     1.73836648    -0.59796506
H      0.26305249     1.68034080     0.33676265
H     -0.54863862    -0.26325535     1.51660920
H     -2.05226920    -0.20947908     0.58792153
H     -0.17460199    -5.14633170     0.31272302
H     -1.41408724    -5.10593518     1.55536112
H     -3.17794884    -4.86675442    -0.19927540
H     -1.92329433    -4.91316948    -1.45430779
H     -2.76684235    -7.03983401    -0.99014980
      18
Molecule      14702 -1691.28987627   COCC#CCOC
C     -0.35705877     1.33298448    -0.31153414
O     -0.31798127    -0.07485822    -0.32678567
C      0.92417359    -0.56501619    -0.79316422
C      0.92434238    -2.02036668    -0.80270230
C      0.94997630    -3.22261190    -0.82887450
C      0.97781275    -4.67771443    -0.82278014
O      0.74926675    -5.18097057    -2.12478543
C      0.76136321    -6.58905355    -2.15539655
H      0.41343101     1.75799650     0.35190770
H     -0.21408357     1.75841243    -1.31788340
H     -1.34223688     1.62462664     0.05877842
H      1.12843023    -0.19080880    -1.81189358
H      1.74654816    -0.19573787    -0.15497329
H      1.95192693    -5.03092271    -0.44028869
H      0.21235966    -5.05700576    -0.12293686
H     -0.02416043    -7.02022917    -1.51414013
H      0.57915915    -6.89109273    -3.18900019
H      1.73133727    -6.99853941    -1.82994834
      18
Molecule      14703 -1707.93644747   OCCC#CCCO
O     -0.07446172     1.44216966     0.01060039
C      0.03835565     0.02918630     0.00191574
C     -1.38747590    -0.53319570     0.01226291
C     -1.41270637    -1.99023107     0.00470485
C     -1.39805359    -3.19461043    -0.00185982
C     -1.42328222    -4.65164605    -0.00941466
C     -2.84910701    -5.21403312     0.00155321
O     -2.73628847    -6.62701604    -0.00718766
H      0.81138086     1.81574161     0.00441327
H      0.56658099    -0.33293259    -0.89264579
H      0.58324615    -0.34250769     0.88244414
H     -1.90480930    -0.14262471     0.89735407
H     -1.92129341    -0.13320428    -0.85871675
H     -0.90633039    -5.04220972    -0.89473363
H     -0.88908639    -5.05164137     0.86133050
H     -3.37693990    -4.85191728     0.89634769
H     -3.39438624    -4.84233987    -0.87873474
H     -3.62212717    -7.00059102    -0.00063823
      17
Molecule      14704 -1644.29506463   CCOC=NCC#C
C     -0.73721640     1.07576770     0.51679922
C      0.02135781    -0.20360068     0.19046333
O     -0.72267896    -1.04874678    -0.69187801
C     -1.56448403    -1.92511942    -0.11453047
N     -2.34326250    -2.61201762    -0.82774618
C     -3.22266593    -3.58678744    -0.19609849
C     -3.18672687    -3.70476285     1.26592216
C     -3.14471044    -3.78710498     2.46520558
H     -0.11886806     1.73439354     1.13518492
H     -1.00178803     1.60748742    -0.40122201
H     -1.65911507     0.85795986     1.06500141
H      0.95201444     0.01843267    -0.33858130
H      0.27956975    -0.75394102     1.10502055
H     -1.48916230    -1.98556828     0.97889436
H     -4.25052572    -3.35696475    -0.50724194
H     -3.00266965    -4.56879274    -0.63631955
H     -3.12341503    -3.87646798     3.52333439
      16
Molecule      14705 -1562.34421050   CCOC=NCC#N
C     -0.11817807     1.10846626    -0.83993261
C     -0.10218977    -0.17440037    -0.02194092
O      1.04793993    -0.97767398    -0.32475207
C      0.91783672    -1.86139494    -1.32108254
N      1.92127861    -2.52049727    -1.71295908
C      1.76918136    -3.50252289    -2.76672539
C      0.42328724    -3.64801727    -3.35432663
N     -0.64816857    -3.72289371    -3.78189953
H      0.80480057     1.67338332    -0.68412912
H     -0.21519768     0.89390032    -1.90867771
H     -0.96455011     1.73405727    -0.53943328
H     -0.02575039     0.04103360     1.04670475
H     -1.01585517    -0.76073843    -0.18269167
H     -0.09906673    -1.95719468    -1.72541890
H      2.46716095    -3.26256608    -3.57851906
H      2.07992526    -4.48405930    -2.38700404
      18
Molecule      14706 -1706.13612280   CCCN=CNC=O
C      0.06997847     1.51637473    -0.02215194
C     -0.27298581     0.02410468     0.02178979
C     -1.73464971    -0.20797864     0.42067626
N     -2.23625122    -1.57013706     0.51341623
C     -1.47697244    -2.55056816     0.26844492
N     -1.97471430    -3.84914850     0.36227599
C     -1.23315106    -4.97852670     0.11698619
O     -0.06849225    -4.98557266    -0.20737659
H      1.11407488     1.67496214    -0.30730373
H     -0.55709467     2.04673794    -0.74723640
H     -0.08333874     1.98797515     0.95475184
H     -0.07969955    -0.42438858    -0.96095594
H      0.39177821    -0.48287757     0.73267209
H     -1.92331509     0.26611890     1.39449614
H     -2.39039904     0.32389622    -0.28344815
H     -0.42688959    -2.52850019    -0.02297035
H     -2.94532990    -3.93658819     0.62929565
H     -1.83447706    -5.89746576     0.25264305
      17
Molecule      14707 -1633.57281033   CCCN=COC=O
C      0.29727557     1.34541046     0.07724598
C     -0.14284777    -0.05480376    -0.36071602
C      0.66279956    -0.54375876    -1.56941682
N      0.37305909    -1.85768049    -2.12495963
C     -0.50868956    -2.59429386    -1.62405878
O     -0.81500812    -3.84100742    -2.11606378
C      0.09074789    -4.48438136    -2.92358285
O     -0.19543721    -5.50425738    -3.46740967
H      1.35588275     1.35852319     0.35842075
H      0.15920992     2.07448160    -0.72846225
H     -0.28026365     1.68958087     0.93983088
H     -0.02142627    -0.75507861     0.47557761
H     -1.21212760    -0.04180385    -0.60732700
H      0.55552287     0.17376113    -2.39397346
H      1.73285250    -0.53605733    -1.32135624
H     -1.16411678    -2.38221936    -0.77835499
H      1.05492912    -3.96283051    -2.97221507
      17
Molecule      14708 -1620.48547285   CCOC=NCC=O
C     -0.07136575     1.47364516     0.04473834
C      0.04822555    -0.03805523     0.02008236
O      0.64383732    -0.41050991    -1.23018452
C      0.85958875    -1.72109393    -1.41385781
N      1.35766494    -2.14668369    -2.49071518
C      1.55562047    -3.57195250    -2.61461483
C      0.87697831    -4.10135081    -3.87258467
O      0.51905564    -5.24103457    -4.01240473
H      0.91356100     1.93898015    -0.04688516
H     -0.69589386     1.82332327    -0.78147813
H     -0.52451457     1.79737853     0.98608947
H      0.67555081    -0.39592296     0.84732627
H     -0.93832189    -0.51129381     0.11232663
H      0.57468065    -2.35952744    -0.56256287
H      2.63064061    -3.77541005    -2.74472216
H      1.21531118    -4.17046161    -1.75462516
H      0.75179480    -3.33626082    -4.66961835
      16
Molecule      14709 -1520.12600094   OCCN=CNC=O
O      0.20637616     1.12542321     0.09274599
C      0.12628768    -0.24886279     0.41822799
C     -1.22060924    -0.85992447     0.02090949
N     -1.38483109    -0.78304222    -1.42069696
C     -2.40282921    -0.17415942    -1.86437308
N     -2.61580429    -0.05859054    -3.23191901
C     -3.69926942     0.58083849    -3.79234902
O     -4.57896059     1.12171594    -3.16715098
H      0.09803135     1.19016786    -0.86241449
H      0.93530208    -0.82396046    -0.05726644
H      0.25335672    -0.31961636     1.50311955
H     -1.22576824    -1.91697664     0.31835789
H     -2.02989398    -0.34691286     0.56438554
H     -3.18883026     0.29492638    -1.26670616
H     -1.92889546    -0.49262310    -3.83270442
H     -3.66790174     0.54020929    -4.89718958
      15
Molecule      14710 -1447.44848175   OCCN=COC=O
O     -0.44022600     1.40671791    -0.40218126
C      0.00073353     0.08940561    -0.13919525
C     -1.14849016    -0.92277783    -0.17770888
N     -1.71367480    -0.96598925    -1.51693494
C     -2.92638048    -0.66464822    -1.65155018
O     -3.57488916    -0.64561571    -2.85483037
C     -3.03974739    -1.34492260    -3.91526229
O     -3.49229789    -1.22888207    -5.00858507
H     -0.74746082     1.42708916    -1.31479564
H      0.78352595    -0.22549243    -0.84481492
H      0.43530979     0.10115043     0.86525045
H     -0.75486353    -1.91727004     0.06596640
H     -1.89725069    -0.65295333     0.58328996
H     -3.61632009    -0.36737687    -0.85617008
H     -2.20727934    -1.99200581    -3.61101497
      21
Molecule      14711 -1927.07153918   CCCN=COCC
C      0.01761522     1.33895748     0.21531276
C     -0.44470055    -0.07275411     0.58816052
C     -1.46542949    -0.61750900    -0.42080544
N     -2.01890991    -1.94660394    -0.23136622
C     -1.67349996    -2.65642301     0.74631158
O     -2.20063183    -3.89107639     0.90299622
C     -1.75099426    -4.61910869     2.04720726
C     -2.44336888    -5.96945024     2.04078682
H      0.74496038     1.72414108     0.93620586
H      0.48934905     1.35263345    -0.77338573
H     -0.82604895     2.03732949     0.18794192
H      0.42472282    -0.74118755     0.63667925
H     -0.88501667    -0.05954541     1.59364680
H     -2.31467359     0.07851802    -0.47689438
H     -1.01744040    -0.59676982    -1.42464574
H     -0.95659321    -2.37848735     1.52972383
H     -0.65938901    -4.74090737     2.00724857
H     -1.99276705    -4.06178658     2.96315335
H     -2.19765374    -6.52214328     1.13005574
H     -2.12535187    -6.56028141     2.90475366
H     -3.52860929    -5.84421188     2.08366284
      19
Molecule      14712 -1742.89939255   CCOC=NCCO
C      0.09432090     1.50142010     0.07743599
C     -0.02654826    -0.00978025     0.12595442
O      0.80849575    -0.48293280     1.19006282
C      0.84827062    -1.81446791     1.36167377
N      1.54644098    -2.32749329     2.27500815
C      1.57147909    -3.77455866     2.39530029
C      3.03361854    -4.22996718     2.44806703
O      3.72984730    -3.58730097     3.49304193
H      1.12968728     1.79866256    -0.10895427
H     -0.53344977     1.90156191    -0.72390370
H     -0.22555018     1.94315838     1.02483700
H     -1.06557740    -0.31415363     0.31037544
H      0.29489801    -0.45922803    -0.82321493
H      0.23120746    -2.38940919     0.65353002
H      1.09072809    -4.05115857     3.34236746
H      1.03935175    -4.28972388     1.57757578
H      3.08465419    -5.30853090     2.63387318
H      3.50342682    -4.03582046     1.46868957
H      3.46824313    -2.65832270     3.43882131
      18
Molecule      14713 -1809.04955825   CCCCC#CC#C
C     -0.05642138     1.56339687     0.07698948
C     -0.00119198     0.03492200     0.00777431
C      0.71235851    -0.47805790    -1.24645060
C      0.76261013    -2.02023867    -1.30652358
C      1.43672269    -2.52754930    -2.49097691
C      2.00138167    -2.92873966    -3.48382866
C      2.63613573    -3.38016789    -4.59967972
C      3.19967315    -3.78060526    -5.59004863
H      0.95015642     1.99563528     0.08357572
H     -0.58882390     1.97937350    -0.78532402
H     -0.57064732     1.90253316     0.98142782
H      0.50692573    -0.35553540     0.89956608
H     -1.02087517    -0.37168107     0.03697979
H      0.20760052    -0.10341824    -2.14467398
H      1.73605542    -0.08723562    -1.28172730
H      1.26717420    -2.40382461    -0.40915808
H     -0.26010784    -2.42000046    -1.27146067
H      3.69483158    -4.13236766    -6.46052819
      17
Molecule      14714 -1722.70425531   CCCCC#CC#N
C     -0.05121533     1.56197256     0.06796694
C      0.00164758     0.03334181     0.00292032
C      0.71470286    -0.48100452    -1.25113923
C      0.76089141    -2.02440768    -1.30389133
C      1.43323413    -2.53490682    -2.48580538
C      1.99697137    -2.93436441    -3.47758692
C      2.63265489    -3.38997391    -4.59608537
N      3.17363150    -3.77807061    -5.54840459
H      0.95573819     1.99297513     0.07410475
H     -0.58375946     1.97670490    -0.79467544
H     -0.56496253     1.90216884     0.97196405
H      0.51019612    -0.35616150     0.89470364
H     -1.01824625    -0.37232682     0.03226334
H      0.20962840    -0.10907119    -2.14998546
H      1.73909455    -0.09280670    -1.28700391
H      1.26868221    -2.41059505    -0.41012157
H     -0.26032496    -2.42687302    -1.27287547
      16
Molecule      14715 -1613.94117659   CCOCC#CC#C
C     -0.01545773     1.51530252     0.01723728
C      0.01552518    -0.00271800     0.02493721
O      0.70746334    -0.42833813     1.18580613
C      0.78709448    -1.83480202     1.27894310
C      1.50483227    -2.21886267     2.48484659
C      2.09669472    -2.57343576     3.47791789
C      2.76379385    -2.96456950     4.59734312
C      3.35555353    -3.31355614     5.59023428
H      1.00067969     1.91887664     0.00714726
H     -0.54438122     1.87958838    -0.86846124
H     -0.52578221     1.89222175     0.90775208
H     -1.00842567    -0.41367832     0.02226055
H      0.51903405    -0.38710724    -0.87843932
H     -0.22266845    -2.28258975     1.29463922
H      1.30092804    -2.25581314     0.39626332
H      3.87612831    -3.61776768     6.46403772
      15
Molecule      14716 -1526.63578417   CCOCC#CC#N
C      0.00272325     1.51521849    -0.02832567
C      0.01926475    -0.00235723    -0.02859015
O      0.68720286    -0.43951458    -1.20362267
C      0.75296847    -1.84215866    -1.29270184
C      1.44680096    -2.22723926    -2.51437441
C      2.01809169    -2.57441828    -3.51917781
C      2.66489809    -2.96393971    -4.65692223
N      3.21461024    -3.29744592    -5.62423709
H      1.02227221     1.90971329    -0.03805350
H     -0.52139738     1.89292394    -0.91028231
H     -0.50647811     1.88668438     0.86569328
H      0.53843668    -0.38895162     0.86408805
H     -1.00681900    -0.40560172    -0.00808696
H      1.28515393    -2.27413394    -0.42666870
H     -0.25609623    -2.29114944    -1.29670562
      16
Molecule      14717 -1614.93201404   COCCC#CC#C
C      0.05135308     1.37829037     0.00884375
O      0.01091229    -0.02975341     0.00181988
C     -1.29983167    -0.54180396     0.01145235
C     -1.19007165    -2.07246863     0.00256712
C     -2.48809834    -2.72510819     0.01119990
C     -3.57742530    -3.25232721     0.01894407
C     -4.80192910    -3.84590938     0.02735040
C     -5.88900503    -4.37180135     0.03450179
H      1.10299839     1.67393761     0.00064135
H     -0.44586570     1.80526792    -0.87620918
H     -0.42931865     1.79588953     0.90740900
H     -1.84979635    -0.20818295     0.90612580
H     -1.86639660    -0.19908660    -0.86931655
H     -0.61833414    -2.37553031    -0.88321533
H     -0.60204535    -2.38453920     0.87445339
H     -6.84409458    -4.83501930     0.04097806
      15
Molecule      14718 -1528.21773554   COCCC#CC#N
C     -0.04964692     1.37423862     0.07173615
O      0.00446618    -0.03368688     0.00416765
C      0.65556705    -0.50369775    -1.14822948
C      0.63475199    -2.03800658    -1.07511594
C      1.28094438    -2.65998774    -2.21560761
C      1.82353763    -3.15769601    -3.17357817
C      2.43584288    -3.72334872    -4.25455498
N      2.95769476    -4.20256349    -5.17531770
H      0.95702550     1.81915649     0.09158990
H     -0.59948799     1.80126194    -0.78094456
H     -0.57063571     1.63389055     0.99573938
H      0.14548208    -0.16283919    -2.06347289
H      1.69540440    -0.14245970    -1.19611117
H      1.12827859    -2.35355091    -0.14815481
H     -0.40698045    -2.37353995    -1.00707880
      16
Molecule      14719 -1619.08738175   OCCCC#CC#C
O     -0.02852789     1.44432067     0.01022319
C      0.03660845     0.02846899     0.00181183
C     -1.39209432    -0.49963738     0.01273257
C     -1.43592461    -2.04111382     0.00479699
C     -2.78968195    -2.57246895     0.01489499
C     -3.92210921    -2.99940823     0.02377919
C     -5.19594863    -3.47848235     0.03336505
C     -6.32578462    -3.90514043     0.04135663
H      0.86913712     1.78907359     0.00298661
H      0.56468580    -0.34354298    -0.89231071
H      0.58184747    -0.35327873     0.88141665
H     -1.90825128    -0.11902111     0.89959645
H     -1.92524307    -0.10948522    -0.85981814
H     -0.90660688    -2.42091856    -0.87995899
H     -0.88968797    -2.43038975     0.87502618
H     -7.31957523    -4.27789208     0.04868765
      15
Molecule      14720 -1532.57202375   OCCCC#CC#N
O     -0.04191373     1.44094689     0.01063379
C      0.03244970     0.02746300     0.00205159
C     -1.39625253    -0.50299448     0.01283181
C     -1.43325593    -2.04508404     0.00462191
C     -2.78438414    -2.57825143     0.01459245
C     -3.91512037    -3.00421155     0.02312689
C     -5.19080146    -3.48970027     0.03280455
N     -6.27655141    -3.90323302     0.04114404
H      0.85279078     1.79333826     0.00385594
H      0.56015310    -0.34385191    -0.89240738
H      0.57720512    -0.35372437     0.88201845
H     -1.91276919    -0.12379799     0.89982653
H     -1.92967611    -0.11403211    -0.85981165
H     -0.90811784    -2.42783653    -0.88074746
H     -0.89124981    -2.43758590     0.87544165
      18
Molecule      14721 -1776.46550156   CCCCC#CC=O
C      0.05032666     1.57209593     0.01005716
C      0.00478206     0.04209824     0.00230512
C     -1.42304549    -0.51170493     0.01287564
C     -1.45637506    -2.05331493     0.00489120
C     -2.79973350    -2.61108045     0.01463954
C     -3.91882113    -3.06735276     0.02296648
C     -5.26409392    -3.57690572     0.03301718
O     -5.55694984    -4.75123888     0.02950267
H      1.08122685     1.93859589     0.00224821
H     -0.45791949     1.98817250    -0.86670688
H     -0.44117124     1.97872082     0.90069455
H      0.53401407    -0.33709106    -0.88201572
H      0.55064441    -0.34647708     0.87232651
H     -1.95900543    -0.14837742     0.89772909
H     -1.97566510    -0.13895419    -0.85769957
H     -0.92335432    -2.43299333    -0.87752773
H     -0.90668396    -2.44246755     0.87285000
H     -6.04576951    -2.78948586     0.04470962
      16
Molecule      14722 -1581.63761664   CCOCC#CC=O
C     -0.05228310     1.52130964     0.01109105
C     -0.02705609     0.00341190     0.00253088
O     -1.36608726    -0.46411130     0.01254034
C     -1.44582446    -1.87033163     0.00572176
C     -2.83545054    -2.29955091     0.01640700
C     -3.97573153    -2.69610104     0.02487261
C     -5.35129000    -3.12019828     0.03520444
O     -5.71301419    -4.27448522     0.03360611
H      0.96744329     1.91722695     0.00366205
H     -0.57974556     1.90053900    -0.86834745
H     -0.56306201     1.89082018     0.90440483
H      0.49773487    -0.37348741    -0.89141922
H      0.51439105    -0.38321288     0.88228072
H     -0.94709022    -2.29277381    -0.88491362
H     -0.93044665    -2.30227347     0.88220205
H     -6.07882871    -2.28330408     0.04510498
      16
Molecule      14723 -1582.26198856   COCCC#CC=O
C      0.04282336     1.38271305     0.00881444
O      0.00446353    -0.02617562     0.00187094
C     -1.30411230    -0.54016723     0.01157811
C     -1.18943704    -2.06908071     0.00264532
C     -2.48029732    -2.73550097     0.01132388
C     -3.55694741    -3.28366852     0.01887667
C     -4.85456104    -3.90649896     0.02814929
O     -5.04441503    -5.10131886     0.02205871
H      1.09401112     1.67922308     0.00058178
H     -0.45510512     1.80795053    -0.87644322
H     -0.43852180     1.79870215     0.90753544
H     -1.85544000    -0.20793046     0.90628136
H     -1.87219803    -0.19885435    -0.86911911
H     -0.61842352    -2.37749151    -0.88166728
H     -0.60199589    -2.38653000     0.87290601
H     -5.70020520    -3.18848022     0.04184616
      16
Molecule      14724 -1586.52089533   OCCCC#CC=O
O     -0.04229223     1.45156335     0.01041818
C      0.03371550     0.03648744     0.00198546
C     -1.39207764    -0.49974738     0.01261727
C     -1.43024724    -2.03916723     0.00468617
C     -2.77794515    -2.58631548     0.01432482
C     -3.89838055    -3.03840166     0.02270647
C     -5.24635979    -3.54231490     0.03280276
O     -5.54300968    -4.71562504     0.03074082
H      0.85253992     1.80363667     0.00379303
H      0.56414761    -0.33180005    -0.89210788
H      0.58100484    -0.34145619     0.88177587
H     -1.90956383    -0.12035619     0.89937210
H     -1.92630373    -0.11074896    -0.85994069
H     -0.90229044    -2.42499101    -0.87820445
H     -0.88549897    -2.43437936     0.87313435
H     -6.02431805    -2.75161191     0.04320598
      20
Molecule      14725 -1896.24450900   CCC#CCCCO
C      0.46135816     1.33386367     0.32713237
C     -0.34297648     0.16722666    -0.27491618
C      0.27736900    -0.40197121    -1.46735263
C      0.80544065    -0.84922006    -2.45348138
C      1.44595489    -1.42273881    -3.63224545
C      2.08943290    -2.79606729    -3.36171975
C      2.75241589    -3.37680363    -4.60350854
O      3.31099273    -4.63262339    -4.25166253
H      1.46454021     1.00643693     0.61351554
H      0.56686639     2.14684609    -0.39646594
H     -0.04065529     1.72654402     1.21663265
H     -0.46747301    -0.61841792     0.48167330
H     -1.35690153     0.51051620    -0.51857544
H      0.70782603    -1.51840634    -4.44066537
H      2.21119481    -0.72898458    -4.00726179
H      2.83717777    -2.70456959    -2.56726145
H      1.32913705    -3.49687290    -3.00190682
H      2.00626223    -3.48286661    -5.40890700
H      3.52772936    -2.68334582    -4.97052922
H      3.73079144    -5.00497993    -5.03242086
      20
Molecule      14726 -1892.24413614   CCC#CCCOC
C     -0.13056875     1.56810348     0.05115565
C      0.06887813     0.04270157    -0.01469973
C      0.78709423    -0.48935041     1.13947550
C      1.38471771    -0.89348316     2.10426640
C      2.09873408    -1.42396417     3.25941838
C      2.02074275    -2.95195281     3.34155657
O      2.73660672    -3.35730131     4.48565122
C      2.74580409    -4.75341336     4.65992418
H      0.83259206     2.08357295     0.09590443
H     -0.67094171     1.92163947    -0.83218344
H     -0.70272384     1.84667096     0.94027595
H     -0.90893407    -0.44958715    -0.09567737
H      0.61086347    -0.21491907    -0.93392195
H      3.15582274    -1.13325673     3.22690230
H      1.69239931    -1.00636030     4.18876387
H      0.96825491    -3.27380522     3.40113428
H      2.44854393    -3.40127256     2.43047928
H      3.32078063    -4.96714402     5.56424299
H      1.72820232    -5.15770781     4.78182228
H      3.21786642    -5.26876991     3.80825221
      22
Molecule      14727 -2085.99270477   CCCCC#CCC
C      0.37227990     1.49732830    -0.23475578
C     -0.03612729     0.04994796     0.05188710
C      0.70908839    -0.55704988     1.24415233
C      0.29351857    -2.01456928     1.52811599
C      0.99650811    -2.60554798     2.66207903
C      1.58756446    -3.06301992     3.60724916
C      2.31320922    -3.64482759     4.73233500
C      3.35744885    -4.69144829     4.30260891
H      1.44239601     1.56947511    -0.45856088
H     -0.17501092     1.90514406    -1.09034226
H      0.17198454     2.14300748     0.62745778
H     -1.11752289     0.00378816     0.23824135
H      0.14349845    -0.56555280    -0.83984328
H      1.79055858    -0.52407884     1.06441494
H      0.52932035     0.04564105     2.14270865
H     -0.79012424    -2.05277001     1.70563825
H      0.46946069    -2.62135217     0.62916561
H      2.80981264    -2.84639698     5.29912927
H      1.60040515    -4.10582843     5.42857548
H      3.87472057    -5.09844053     5.17685740
H      2.88118277    -5.51786643     3.76795441
H      4.10232878    -4.24596223     3.63750207
      20
Molecule      14728 -1893.30525465   CCCCC#CCO
C     -0.03164634     1.56012222     0.27588406
C     -0.02802735     0.05430897    -0.00030458
C     -1.43091518    -0.55958498     0.01585925
C     -1.41956831    -2.07593186    -0.26309875
C     -2.74676432    -2.67965569    -0.24721619
C     -3.85324661    -3.15348586    -0.22098471
C     -5.18962851    -3.73308147    -0.21661826
O     -5.52011520    -4.17321884     1.09682557
H      0.98228629     1.97170689     0.25862989
H     -0.62269549     2.09837375    -0.47335451
H     -0.46448942     1.78101619     1.25779181
H      0.44188307    -0.13933460    -0.97397628
H      0.59881856    -0.45405987     0.74454058
H     -1.90613102    -0.38086293     0.98780989
H     -2.06364688    -0.06464269    -0.73088821
H     -0.94484141    -2.26389521    -1.23586171
H     -0.78509605    -2.57786375     0.47995628
H     -5.91131132    -2.98030231    -0.57477704
H     -5.22304182    -4.56942556    -0.93437961
H     -6.40559638    -4.54887319     1.05706342
      20
Molecule      14729 -1892.02325280   CCOCC#CCC
C     -0.10509905     1.33729846     0.66024222
C     -0.07876617    -0.00312717    -0.05369651
O     -1.37987437    -0.55479931    -0.01680778
C     -1.45245619    -1.81066529    -0.66500592
C     -2.80903593    -2.33666716    -0.59945837
C     -3.92502881    -2.78670481    -0.56320494
C     -5.27374334    -3.33767383    -0.48902539
C     -5.51597619    -4.18499945     0.77325200
H      0.88924629     1.79373489     0.65144015
H     -0.80569965     2.01863493     0.16951918
H     -0.42149603     1.21122791     1.69942321
H      0.25381742     0.12040161    -1.09903344
H      0.63964387    -0.68685845     0.43114855
H     -1.13795251    -1.71499602    -1.71952010
H     -0.75115763    -2.52363180    -0.19606099
H     -6.00011598    -2.51561123    -0.52497543
H     -5.46599824    -3.94536609    -1.38275528
H     -6.53883508    -4.57341706     0.78219887
H     -4.82516949    -5.03168538     0.81125165
H     -5.36552104    -3.58692902     1.67594948
      18
Molecule      14730 -1699.16010003   CCOCC#CCO
C     -0.08014221     1.47846836     0.32634507
C     -0.05267367    -0.00101102    -0.01558680
O     -1.37900075    -0.49167354     0.01619914
C     -1.45128012    -1.86963358    -0.29139958
C     -2.83059480    -2.33148580    -0.23588380
C     -3.96083775    -2.74070746    -0.19053798
C     -5.33666814    -3.21622650    -0.16106931
O     -5.58646236    -3.89972939     1.06125290
H      0.93279419     1.89174233     0.31142700
H     -0.69100393     2.02718126    -0.39589442
H     -0.50513991     1.63323541     1.32192698
H      0.38876868    -0.16084781    -1.01460748
H      0.57519071    -0.55446405     0.70386720
H     -1.03402949    -2.06197180    -1.29579158
H     -0.83964052    -2.45626960     0.41655872
H     -6.01117962    -2.35279560    -0.28181231
H     -5.50717431    -3.87543279    -1.02817421
H     -6.50574451    -4.18516586     1.04662533
      18
Molecule      14731 -1699.53597820   COCCC#CCO
C     -0.02653494     1.34179628     0.30187240
O     -0.04111630    -0.00440841    -0.10831516
C     -1.30866740    -0.60465949     0.02358392
C     -1.18376273    -2.05846458    -0.44420726
C     -2.44401559    -2.78351597    -0.35609276
C     -3.49733444    -3.35923456    -0.26746445
C     -4.76864066    -4.06638299    -0.18966317
O     -5.02743005    -4.44437633     1.15811790
H      0.99100018     1.71520866     0.16355229
H     -0.71620564     1.95894037    -0.29574491
H     -0.30386698     1.44908914     1.36252745
H     -1.65326702    -0.57361417     1.06983236
H     -2.06059883    -0.07540641    -0.58427263
H     -0.81419093    -2.06191619    -1.47687223
H     -0.41515210    -2.55491982     0.16025523
H     -5.56850136    -3.41532056    -0.57946065
H     -4.72961903    -4.94894211    -0.84925573
H     -5.86903740    -4.91171021     1.16695375
      18
Molecule      14732 -1703.50811314   OCCCC#CCO
O     -0.08125902     1.39560781    -0.42884803
C      0.00355942     0.02873918    -0.05966224
C     -1.40485238    -0.54981224    -0.08834833
C     -1.43047674    -2.03775312     0.30921091
C     -2.76809376    -2.61704033     0.28227082
C     -3.87927458    -3.07826023     0.24550877
C     -5.22655465    -3.63204197     0.22580581
O     -5.38809123    -4.46502222    -0.91759961
H      0.80605064     1.76586042    -0.42046643
H      0.65104503    -0.53372491    -0.75310749
H      0.43332258    -0.08692349     0.94967811
H     -2.04093322     0.02670806     0.59118987
H     -1.82170035    -0.42800005    -1.09317105
H     -0.77944561    -2.61008742    -0.36570663
H     -1.00043312    -2.15826047     1.31303767
H     -5.39807955    -4.19857133     1.15605053
H     -5.95582306    -2.80519324     0.21997750
H     -6.28872236    -4.80449494    -0.89805701
      21
Molecule      14733 -1923.56689879   CCCCN=COC
C     -0.24754142     1.41933909     0.50899549
C      0.29555789     0.03918393     0.12893593
C      0.45347051    -0.89954532     1.33077111
C      0.99901310    -2.27353622     0.91894968
N      1.21188660    -3.29095798     1.93347308
C      0.95645298    -3.06330773     3.14165621
O      1.16375819    -4.02867301     4.06705908
C      0.84385576    -3.67065560     5.40362097
H      0.41694926     1.92496712     1.21855437
H     -0.34842009     2.06433782    -0.36944190
H     -1.23406239     1.34112400     0.97946354
H     -0.37163339    -0.42641283    -0.60826594
H      1.26637483     0.15283208    -0.37105417
H      1.12469492    -0.43427416     2.06583499
H     -0.51961780    -1.01577426     1.82768995
H      0.33024894    -2.71113647     0.16415709
H      1.95817609    -2.13543560     0.39992549
H      0.56476063    -2.12704503     3.56039060
H      1.06355130    -4.54491517     6.01784677
H      1.45189392    -2.82692465     5.75409101
H     -0.21822648    -3.41650174     5.51228806
      21
Molecule      14734 -1927.17194069   CCCOC=NCC
C      0.19839846     0.83401867    -0.65859800
C     -0.32532128    -0.44943432    -0.00860375
C     -1.81632492    -0.36788246     0.30940462
O     -2.28226154    -1.52810424     0.99613472
C     -2.68743183    -2.56361092     0.22698645
N     -2.97573773    -3.66621111     0.75517547
C     -3.45307825    -4.77525048    -0.05300129
C     -3.58349949    -4.58890316    -1.56891621
H      1.26751516     0.75664420    -0.87488923
H     -0.31652909     1.04497184    -1.60251346
H      0.05428488     1.69951163    -0.00254372
H     -0.14787104    -1.30681020    -0.66967146
H      0.21532839    -0.65628377     0.92170702
H     -2.02092822     0.47267025     0.97976573
H     -2.40124071    -0.20941920    -0.60848386
H     -2.74558093    -2.31972130    -0.84253260
H     -2.78795155    -5.62585704     0.14805967
H     -4.42747199    -5.07354957     0.35701542
H     -2.62132592    -4.35187928    -2.03587384
H     -3.95115929    -5.51504488    -2.02103617
H     -4.29093552    -3.79242257    -1.82379481
      19
Molecule      14735 -1739.23599227   CCN=COCCO
C     -0.22357029     1.27774463     0.91504876
C      0.60430360     0.12592101     0.33522310
N      0.69945757    -1.11847015     1.08202810
C      0.08350564    -1.26215762     2.16720997
O      0.12983348    -2.45285385     2.81515049
C     -0.24915971    -2.44935063     4.18894568
C      0.98581317    -2.28187375     5.06951369
O      1.64783174    -1.05642762     4.81550836
H      0.15677487     1.60467247     1.88879169
H     -0.17994918     2.13557893     0.23727167
H     -1.27742319     1.00450803     1.03507304
H      0.21985754    -0.12950811    -0.66140432
H      1.63208345     0.47218908     0.16265050
H     -0.53714656    -0.51262943     2.67251771
H     -0.96439988    -1.63991673     4.38618632
H     -0.73924891    -3.40790563     4.38745318
H      0.68020015    -2.26838937     6.12185318
H      1.65594370    -3.14119471     4.92483565
H      2.09443172    -1.13949619     3.96625148
      19
Molecule      14736 -1734.07598191   COC=NCCCO
C     -0.02437419     1.05870260    -0.54948371
O     -0.38965521     0.10062736     0.43406393
C     -1.19776732    -0.89416358     0.00345868
N     -1.57105889    -1.78661130     0.80492782
C     -2.43823409    -2.86617318     0.36763953
C     -2.89764482    -2.90586251    -1.09564607
C     -3.79804314    -4.10218302    -1.37504725
O     -4.17114778    -4.05622736    -2.74443855
H      0.61917793     1.78340592    -0.04908488
H      0.53152264     0.59862023    -1.37613992
H     -0.90188596     1.57940765    -0.95308958
H     -1.46195848    -0.82167391    -1.05951958
H     -1.92246554    -3.80634349     0.60957552
H     -3.32091132    -2.85028379     1.02269282
H     -3.44970236    -1.99395740    -1.35381034
H     -2.03559858    -2.96070523    -1.77155695
H     -3.26117823    -5.03588547    -1.13999244
H     -4.68369929    -4.06338466    -0.71977516
H     -4.74016996    -4.80983755    -2.92619226
      19
Molecule      14737 -1730.55690880   COCCN=COC
C      0.80376184     0.99853596     0.51015884
O      1.12611534     0.31906532    -0.68189191
C      0.01720506    -0.25895401    -1.33956121
C     -0.37279452    -1.62748014    -0.75800240
N     -1.54581505    -2.13113663    -1.44239662
C     -1.43364490    -3.21868145    -2.06494460
O     -2.47948979    -3.73888202    -2.73522002
C     -2.22974699    -4.96949626    -3.40339961
H      0.07059986     1.80078306     0.33261304
H      0.39935303     0.33153505     1.28584414
H      1.72835191     1.44358379     0.88681618
H     -0.85647977     0.40945198    -1.31531015
H      0.30914686    -0.38576950    -2.38780431
H      0.49749859    -2.30226503    -0.82325915
H     -0.61707096    -1.51090526     0.30514865
H     -0.51326563    -3.82304959    -2.11292252
H     -1.45938273    -4.85856617    -4.17626850
H     -1.92580163    -5.75461782    -2.70036396
H     -3.16921110    -5.25847777    -3.87576361
      20
Molecule      14738 -1896.85821326   CC#CCCCCO
C      0.03170693     1.50250995     0.00972087
C      0.02534204     0.04614636     0.00184358
C      0.03208279    -1.15808887    -0.00462523
C      0.00391930    -2.61694418    -0.01222323
C     -1.42487358    -3.19736532    -0.00151699
C     -1.43293555    -4.72760663    -0.00960814
C     -2.83842337    -5.31335726     0.00076876
O     -2.72284296    -6.72879290    -0.00790091
H      1.05421255     1.89655587     0.00179463
H     -0.48474341     1.90986829    -0.86673957
H     -0.46733584     1.90020602     0.90058553
H      0.53842752    -2.99235616    -0.89540720
H      0.55539997    -3.00181005     0.85634346
H     -1.95235749    -2.82098113     0.88325089
H     -1.96934177    -2.81160949    -0.87184669
H     -0.90734372    -5.10506196    -0.89569334
H     -0.89045229    -5.11443963     0.86213516
H     -3.38067929    -4.96324442     0.89471905
H     -3.39771491    -4.95377066    -0.87880980
H     -3.60863413    -7.10267261    -0.00125821
      18
Molecule      14739 -1704.90557673   CC#CCOCCO
C     -0.08095843     1.43080928    -0.01656079
C     -0.07209262    -0.02359947    -0.06247822
C     -0.07127803    -1.22622586    -0.09840852
C     -0.04438502    -2.68067544    -0.14878527
O     -1.34624570    -3.20155885     0.06429708
C     -1.39897577    -4.61600714    -0.00356242
C     -2.86989159    -4.99474718     0.07128084
O     -3.60289854    -4.41629968    -0.98900529
H      0.60580501     1.81023382     0.74787535
H      0.21631144     1.86330802    -0.97808142
H     -1.08174505     1.80753647     0.22122130
H      0.34247848    -3.01881936    -1.12533677
H      0.64765664    -3.07273340     0.61588785
H     -0.96788109    -4.96890062    -0.95448208
H     -0.83070377    -5.07325451     0.82342194
H     -2.97667518    -6.08136200    -0.01180645
H     -3.26785192    -4.68936324     1.05221994
H     -3.35786480    -3.48309721    -0.99439719
      22
Molecule      14740 -2086.27759407   CCCCCC#CC
C     -0.03402583     1.60327424    -0.01430433
C     -0.00168144     0.07247435    -0.00372694
C      0.72574089    -0.50706625     1.21438653
C      0.76086183    -2.03784349     1.22947930
C      1.49578600    -2.60514366     2.46120121
C      1.53595388    -4.06348206     2.48797611
C      1.55378084    -5.26772492     2.48321288
C      1.58354693    -6.72366171     2.48905286
H      0.97912220     2.02067061    -0.02316215
H     -0.55923840     1.98672575    -0.89471970
H     -0.54309898     1.99470943     0.87361029
H     -1.02827322    -0.31644616    -0.03017905
H      0.48241033    -0.29067142    -0.92004021
H      1.75354881    -0.11779255     1.24174715
H      0.24176860    -0.14366611     2.13220508
H     -0.26102023    -2.43575585     1.21165045
H      1.25078827    -2.40988621     0.32148650
H      2.51985439    -2.20743703     2.48498437
H      1.01020410    -2.23288121     3.37391803
H      2.11405914    -7.10838789     3.36749217
H      0.57186060    -7.14476513     2.50526413
H      2.08985031    -7.11750143     1.60043844
      20
Molecule      14741 -1892.16820749   CCCOCC#CC
C      0.00934169     1.52851931     0.01015391
C     -0.01675670    -0.00184660     0.00215351
C     -1.43374650    -0.55818518     0.01249005
O     -1.36583640    -1.96930374     0.00422575
C     -2.64532661    -2.57345186     0.01300836
C     -2.51914150    -4.02453030     0.00370174
C     -2.43758065    -5.22488708    -0.00356093
C     -2.33236354    -6.67643994    -0.01141776
H      1.03657519     1.90397466     0.00251203
H     -0.50125405     1.94167557    -0.86686328
H     -0.48462125     1.93214777     0.90102436
H      0.50091882    -0.38777971    -0.88325810
H      0.51744617    -0.39724615     0.87345827
H     -1.97851214    -0.20468431     0.90624058
H     -1.99520253    -0.19511038    -0.86697819
H     -3.21341369    -2.25202626     0.90408647
H     -3.23010424    -2.24226402    -0.86356442
H     -3.32372170    -7.14291606    -0.00420435
H     -1.80526057    -7.03334420    -0.90297549
H     -1.78839238    -7.04181525     0.86647585
      20
Molecule      14742 -1895.91067396   CCOCCC#CC
C     -0.10938055     1.53347879     0.01113058
C     -0.02250157     0.01664907     0.00232156
O     -1.33358563    -0.50998709     0.01225641
C     -1.37140948    -1.91790979     0.00499118
C     -2.84307436    -2.34550010     0.01663949
C     -3.00008270    -3.79477225     0.01046700
C     -3.09928695    -4.99470122     0.00498465
C     -3.23529998    -6.44455629    -0.00169623
H      0.89250115     1.97312174     0.00380465
H     -0.65274388     1.89160973    -0.86789233
H     -0.63568438     1.88228061     0.90417391
H      0.52154823    -0.33481068    -0.89104998
H      0.53872677    -0.34410722     0.88124601
H     -0.86931108    -2.32171190    -0.88921283
H     -0.85248045    -2.33132826     0.88508593
H     -3.32272305    -1.90937157     0.90140632
H     -3.33932521    -1.90004903    -0.85422665
H     -4.28911206    -6.74465028     0.00805438
H     -2.77530649    -6.88544742    -0.89315649
H     -2.75615397    -6.89534744     0.87459878
      20
Molecule      14743 -1892.04082307   COCCCC#CC
C     -0.02063116     1.40526355     0.02181435
O     -0.00291861    -0.00084822     0.01346862
C      0.64372831    -0.53534296    -1.11965241
C      0.60731870    -2.05472963    -1.02882675
C      1.29599005    -2.72272897    -2.23472422
C      1.27364449    -4.18006851    -2.16976153
C      1.24234050    -5.38127672    -2.09344229
C      1.21022047    -6.83492506    -2.01124365
H      0.99699467     1.82834558     0.02730903
H     -0.55406879     1.81403998    -0.85164958
H     -0.53851760     1.72193917     0.93052163
H      0.14481854    -0.19253072    -2.04414969
H      1.68790503    -0.17729116    -1.17075001
H      1.09629634    -2.37095063    -0.10192566
H     -0.43420212    -2.38599254    -0.96764182
H      0.81061251    -2.38917300    -3.16234940
H      2.33598819    -2.37410663    -2.29960925
H      1.70969720    -7.29396203    -2.87182740
H      1.71363189    -7.19543937    -1.10719264
H      0.18141276    -7.21138271    -1.98797344
      21
Molecule      14744 -1927.48004784   CCCCOC=NC
C     -0.04393245     1.53622734     0.03308106
C      0.08131342     0.01063236     0.00033254
C      0.70838352    -0.55916731     1.27710895
C      0.83112491    -2.07414638     1.24065798
O      1.42394415    -2.50093294     2.46978486
C      1.60534863    -3.82810519     2.60716660
N      2.11931254    -4.30458689     3.65159677
C      2.27926049    -5.74137885     3.71728667
H      0.93672833     2.01054073     0.14794794
H     -0.49388451     1.91829658    -0.88822319
H     -0.66902692     1.86319016     0.87106508
H     -0.91098832    -0.43484766    -0.15015063
H      0.68334300    -0.28856421    -0.86788534
H      1.70574646    -0.13059497     1.43216146
H      0.10893923    -0.27723811     2.15096877
H     -0.15746721    -2.54024587     1.12118446
H      1.45668591    -2.39197441     0.39418641
H      1.27089524    -4.42717321     1.74411249
H      1.73819519    -6.13350637     4.58628428
H      1.92313378    -6.27534130     2.82026825
H      3.33694024    -5.98855998     3.86527056
      19
Molecule      14745 -1737.28443782   CN=COCCCO
C     -0.00633867     1.37268508    -0.04028850
N      0.04454519    -0.06850960    -0.16116297
C     -1.03445023    -0.69860272    -0.02131654
O     -1.06718014    -2.04214346    -0.12001790
C     -2.34809996    -2.64864058     0.05713634
C     -2.17382732    -4.15154333    -0.09040744
C     -3.48571634    -4.90748492     0.08095836
O     -3.20500068    -6.28802740    -0.07587404
H      0.66344911     1.69901987     0.76371711
H      0.36096100     1.83331333    -0.96464771
H     -1.01348223     1.77165641     0.16699703
H     -2.01138408    -0.23162173     0.18593586
H     -2.74608746    -2.39705873     1.05083175
H     -3.05169026    -2.26121493    -0.69384668
H     -1.75590884    -4.37387806    -1.07750415
H     -1.45246817    -4.50837998     0.65172359
H     -3.91304068    -4.69687132     1.07555996
H     -4.21883381    -4.56111660    -0.66653995
H     -4.02621905    -6.77701527     0.02917391
      19
Molecule      14746 -1733.96114767   COCCOC=NC
C     -0.90123135     0.56367223     0.11724945
O     -0.27476611    -0.67929024    -0.10433851
C      0.59345530    -0.67519989    -1.21349502
C      1.07277850    -2.09644463    -1.45421324
O      0.04157201    -2.92988459    -1.96768219
C     -0.78622258    -3.50467788    -1.06548662
N     -1.80145225    -4.13714501    -1.45149663
C     -2.61518042    -4.76517087    -0.43214530
H     -0.16700388     1.35750530     0.32574303
H     -1.50749868     0.87252234    -0.74778681
H     -1.55420521     0.44925946     0.98541516
H      0.07857869    -0.30653224    -2.11510192
H      1.46437867    -0.02138270    -1.03129023
H      1.86357043    -2.09475902    -2.20926856
H      1.48120303    -2.51085971    -0.52309305
H     -0.47668684    -3.37627035    -0.01902183
H     -2.67009393    -5.84461237    -0.61608724
H     -2.24803850    -4.61000880     0.59604079
H     -3.64064599    -4.38197311    -0.49044867
      22
Molecule      14747 -2079.69815729   CCCCCCC#C
C     -0.05421102     1.58554511     0.07282066
C     -0.00782175     0.05616252     0.01948194
C      0.70158029    -0.48225491    -1.22783099
C      0.75254625    -2.01240378    -1.28920293
C      1.46246578    -2.54393791    -2.53758217
C      1.50565111    -4.08488604    -2.58486891
C      2.17935820    -4.60344342    -3.76917248
C      2.73939170    -5.00444086    -4.75447434
H      0.95506512     2.01222461     0.07382496
H     -0.58369616     1.99582841    -0.79436407
H     -0.56595134     1.93983867     0.97312707
H      0.49707215    -0.32737158     0.91612479
H     -1.03002513    -0.34364909     0.05462432
H      0.19709143    -0.09906433    -2.12584486
H      1.72474029    -0.08274886    -1.26404696
H      1.25770237    -2.39588706    -0.39148130
H     -0.27070084    -2.41221668    -1.25368522
H      0.96016304    -2.17511654    -3.43976138
H      2.48827606    -2.15875365    -2.57772485
H      2.00811578    -4.46315996    -1.68459987
H      0.48154346    -4.47951640    -2.54582752
H      3.23202669    -5.36985502    -5.62086525
      21
Molecule      14748 -1998.30515908   CCCCCCC#N
C     -0.04900476     1.58283971     0.06468794
C     -0.00448888     0.05340706     0.01437013
C      0.70415956    -0.48640965    -1.23287913
C      0.75278530    -2.01688065    -1.29036234
C      1.46239863    -2.54702943    -2.53956663
C      1.49934002    -4.08818244    -2.57584118
C      2.17375443    -4.61022000    -3.76228198
N      2.71023156    -5.00459628    -4.70685159
H      0.96062992     2.00838814     0.06503640
H     -0.57856340     1.99212805    -0.80278409
H     -0.56016631     1.93832992     0.96463405
H      0.50076982    -0.32932657     0.91106539
H     -1.02696304    -0.34547671     0.05003806
H      0.19947482    -0.10490542    -2.13127173
H      1.72778351    -0.08868970    -1.26995472
H      1.25900436    -2.39988142    -0.39330484
H     -0.27046156    -2.41611894    -1.25522997
H      0.95932987    -2.18105685    -3.44182942
H      2.48871001    -2.16474909    -2.57994657
H      2.01140788    -4.47603658    -1.68718693
H      0.48035563    -4.49241913    -2.55014356
      20
Molecule      14749 -1868.69056822   CCCCNCC#N
C      0.00222765     1.57204515     0.01819327
C     -0.00106905     0.04116476     0.00603129
C     -1.41364199    -0.55253525     0.00774456
C     -1.42018408    -2.07987261     0.00445285
N     -2.78638858    -2.59800699    -0.03357047
C     -2.83452596    -4.05326564     0.01257099
C     -4.21752647    -4.53859912     0.02369646
N     -5.30635255    -4.92237168     0.05649941
H      1.02219764     1.96825590     0.01523808
H     -0.51521291     1.97564240    -0.85896056
H     -0.50412753     1.96182236     0.90816020
H      0.54160104    -0.31965294    -0.87759050
H      0.55317172    -0.33384203     0.87650386
H     -1.95757744    -0.19121249     0.89246599
H     -1.97429017    -0.19661877    -0.86483553
H     -0.89840029    -2.44884817    -0.88912219
H     -0.84894982    -2.45704425     0.87474217
H     -3.31919251    -2.21952627     0.74366535
H     -2.33735070    -4.45119868    -0.88127000
H     -2.31230486    -4.49803295     0.88070841
      20
Molecule      14750 -1884.86274225   CCCCOCC#C
C     -0.02058146     1.55043514     0.01065595
C     -0.02250531     0.01942912     0.00251709
C     -1.43513627    -0.57379340     0.01271492
C     -1.43497168    -2.09521372     0.00453652
O     -2.77559030    -2.54810174     0.01489096
C     -2.86786092    -3.95745858     0.00811527
C     -4.26592960    -4.36875631     0.01912565
C     -5.40898416    -4.73638430     0.02785680
H      0.99894871     1.94805797     0.00314966
H     -0.54174862     1.95092382    -0.86578783
H     -0.52506978     1.94151284     0.90099869
H      0.51920666    -0.34207401    -0.88165836
H      0.53579348    -0.35141797     0.87238808
H     -1.98234305    -0.22920645     0.89860254
H     -1.99899980    -0.21974885    -0.85888260
H     -0.91044261    -2.47678537    -0.88927816
H     -0.89353593    -2.48630521     0.88404212
H     -2.36703238    -4.37436597    -0.88322098
H     -2.35020474    -4.38395910     0.88517870
H     -6.42232284    -5.05358735     0.03604408
      19
Molecule      14751 -1801.61545357   CCCCOCC#N
C     -0.05287415     1.54892291     0.01104256
C     -0.03373804     0.01809739     0.00258309
C     -1.43951381    -0.59202112     0.01270724
C     -1.41701147    -2.11239547     0.00428415
O     -2.75738883    -2.58305519     0.01446963
C     -2.83301360    -3.98370751     0.00774004
C     -4.24075204    -4.39453304     0.01878355
N     -5.33901835    -4.74998391     0.02715050
H      0.96143500     1.95911489     0.00355569
H     -0.57902797     1.94242341    -0.86542851
H     -0.56212253     1.93287169     0.90162161
H      0.51202951    -0.33625759    -0.88187748
H      0.52878492    -0.34574234     0.87257694
H     -1.99077427    -0.25534581     0.89885733
H     -2.00755026    -0.24585922    -0.85907641
H     -0.89298810    -2.48948474    -0.89039345
H     -0.87613389    -2.49906435     0.88472800
H     -2.35040336    -4.41488192    -0.88549014
H     -2.33375264    -4.42428200     0.88712524
      20
Molecule      14752 -1889.11976649   CCCOCCC#C
C     -0.06095518     1.48722071     0.08639177
C      0.01730528    -0.03789164    -0.01738590
C      0.73010177    -0.49795327    -1.28146101
O      0.75964871    -1.91063821    -1.30012521
C      1.40030159    -2.44213944    -2.43491970
C      1.35727252    -3.96983451    -2.31780924
C      1.99781052    -4.62944773    -3.44729062
C      2.53202649    -5.14761867    -4.39093576
H      0.93728390     1.93853368     0.10192549
H     -0.60566346     1.91806546    -0.76100092
H     -0.57666744     1.79257533     1.00125416
H      0.54464182    -0.45214092     0.84955477
H     -0.98882552    -0.47249425    -0.00770912
H      0.20971333    -0.11511673    -2.17682697
H      1.75729666    -0.09420364    -1.31177878
H      0.89608256    -2.12136656    -3.36087813
H      2.44567864    -2.09873115    -2.49663382
H      1.84383865    -4.26234060    -1.37976616
H      0.31011287    -4.28461571    -2.23630280
H      3.00019548    -5.61844563    -5.21916706
      19
Molecule      14753 -1807.12749674   CCCOCCC#N
C      0.07473548     1.48308899     0.00874171
C     -0.02513713    -0.04432816     0.00165987
C     -1.46751860    -0.52949606     0.01333089
O     -1.47193080    -1.94621941     0.00583064
C     -2.76202823    -2.49967741     0.01572198
C     -2.59003996    -4.02401759     0.00563974
C     -3.87098538    -4.72287681     0.01474744
N     -4.89417501    -5.25944963     0.02208798
H      1.11920381     1.80676874     0.00018676
H     -0.41526756     1.91995817    -0.86830275
H     -0.39788926     1.91062154     0.89981284
H      0.47297582    -0.45454442    -0.88417630
H      0.49032506    -0.46382711     0.87310575
H     -1.99389634    -0.15403344     0.90742947
H     -2.01141956    -0.14460156    -0.86615049
H     -3.32481274    -2.18952622     0.91064924
H     -3.34262798    -2.17978351    -0.86427308
H     -2.02143114    -4.31814818    -0.88265248
H     -2.00362968    -4.32781064     0.87898482
      20
Molecule      14754 -1888.75267345   CCOCCCC#C
C     -0.07761155     1.52014799     0.01109313
C     -0.02079709     0.00208243     0.00234699
O     -1.34163313    -0.49939705     0.01222382
C     -1.40525291    -1.90642886     0.00537689
C     -2.86946072    -2.32549475     0.01691153
C     -3.02906720    -3.85809816     0.01037639
C     -4.42319988    -4.28373558     0.02121718
C     -5.57939776    -4.61181711     0.03040254
H      0.93276939     1.93988530     0.00370089
H     -0.61381565     1.88900807    -0.86787602
H     -0.59688049     1.87943770     0.90408210
H      0.51680709    -0.36021834    -0.89090447
H      0.53369523    -0.36979512     0.88122365
H     -0.89695085    -2.31189104    -0.88802649
H     -0.88030206    -2.32127729     0.88473507
H     -3.35683088    -1.90672761     0.90294513
H     -3.37333487    -1.89750846    -0.85537813
H     -2.52890426    -4.27659719    -0.87334082
H     -2.51247929    -4.28578574     0.88013454
H     -6.59749406    -4.91224594     0.03841273
      19
Molecule      14755 -1807.03148779   CCOCCCC#N
C     -0.09829426     1.51848048     0.01137840
C     -0.02775194     0.00143174     0.00235795
O     -1.34631023    -0.51185611     0.01226264
C     -1.39922194    -1.91652481     0.00522652
C     -2.86410517    -2.33701505     0.01675435
C     -3.01012030    -3.87014049     0.01006185
C     -4.40608944    -4.30115654     0.02079478
N     -5.51370177    -4.63010261     0.02939607
H      0.90868500     1.94597328     0.00395135
H     -0.63720177     1.88301072    -0.86762513
H     -0.62000251     1.87327794     0.90462409
H      0.51095555    -0.35713801    -0.89124245
H      0.52806956    -0.36687851     0.88139718
H     -0.89126182    -2.32173955    -0.88850173
H     -0.87458374    -2.33124042     0.88485190
H     -3.35173069    -1.92065919     0.90324640
H     -3.36824691    -1.91140989    -0.85599962
H     -2.52476631    -4.29694895    -0.87585844
H     -2.50836503    -4.30618626     0.88223864
      20
Molecule      14756 -1885.77263098   COCCCCC#C
C     -0.04391261     1.39021260     0.05751133
O     -0.00827754    -0.01513744     0.02248872
C      0.64189356    -0.52058813    -1.12286052
C      0.62435755    -2.04192994    -1.06050173
C      1.31024322    -2.68862424    -2.26640286
C      1.28815068    -4.22890234    -2.19566042
C      1.93788608    -4.86206443    -3.33683098
C      2.47900862    -5.35889776    -4.28833362
H      0.96809797     1.82633801     0.06793528
H     -0.58561234     1.80872596    -0.80613827
H     -0.56269346     1.68287007     0.97376585
H      0.13609401    -0.16762585    -2.03918513
H      1.68130904    -0.14981781    -1.16987419
H      1.11399597    -2.35833743    -0.13125592
H     -0.41834924    -2.37600124    -0.99332682
H      0.82212515    -2.37028020    -3.19516951
H      2.35175232    -2.35272730    -2.33455893
H      1.77592821    -4.55792255    -1.26859010
H      0.24844163    -4.57551736    -2.12843260
H      2.95378504    -5.80937803    -5.12404679
      19
Molecule      14757 -1804.18259480   COCCCCC#N
C      0.03674542     1.38729094     0.00897694
O      0.01813157    -0.02007881     0.00155241
C     -1.28623571    -0.55310163     0.01145865
C     -1.18365804    -2.07303295     0.00222700
C     -2.55476529    -2.75286447     0.01200470
C     -2.43092733    -4.28945530     0.00248012
C     -3.72978093    -4.95922683     0.01159348
N     -4.76573225    -5.47120308     0.01899418
H      1.08337139     1.70072293     0.00043906
H     -0.46765720     1.80809528    -0.87547714
H     -0.45022440     1.79845775     0.90762011
H     -1.83719143    -0.21074454     0.90537768
H     -1.85457690    -0.20115340    -0.86772970
H     -0.61515675    -2.37870146    -0.88452453
H     -0.59789148    -2.38821523     0.87428956
H     -3.12399517    -2.44765530     0.89736666
H     -3.14123481    -2.43816115    -0.85866136
H     -1.87608893    -4.61943242    -0.88362195
H     -1.85883017    -4.62893710     0.87389603
      18
Molecule      14758 -1676.16187799   COCCNCC#N
C     -0.14244031     1.32660897     0.00454986
O     -0.02148195    -0.07729311    -0.01175222
C      0.67990345    -0.56359107    -1.13806945
C      0.64159380    -2.08117215    -1.08153538
N     -0.74049477    -2.53928801    -1.16696336
C     -0.87291084    -3.97311172    -0.95843123
C     -2.27773842    -4.38895845    -1.01193489
N     -3.38445426    -4.71840211    -1.03284268
H      0.84227117     1.81805489     0.03844482
H     -0.68298464     1.69868849    -0.87926533
H     -0.70273671     1.59603307     0.90278523
H      0.20558083    -0.21183000    -2.06806042
H      1.72363198    -0.20972066    -1.13124271
H      1.20840413    -2.48674518    -1.92925362
H      1.14903683    -2.41519971    -0.15784434
H     -1.28506864    -2.03471657    -0.47434963
H     -0.33002346    -4.50072192    -1.75345840
H     -0.44868844    -4.33398088    -0.00240140
      18
Molecule      14759 -1690.58079057   COCCOCC#C
C      1.17338765     0.69469294    -0.15688815
O     -0.10465627     0.15223645     0.11631572
C     -0.11872408    -0.88071840     1.07462525
C      0.29071062    -2.24667625     0.53815109
O      1.70310989    -2.29815795     0.39785975
C      2.18399211    -3.52956303    -0.10388163
C      1.82826423    -3.78139434    -1.50340168
C      1.53253486    -3.98019353    -2.65120522
H      1.83961507    -0.03221277    -0.63407022
H      1.01756921     1.54339424    -0.82809323
H      1.65895789     1.05594030     0.76332814
H      0.51572574    -0.62861273     1.93974933
H     -1.15518891    -0.95443352     1.42377384
H     -0.04311760    -3.02862185     1.24237278
H     -0.20268900    -2.42396066    -0.42759961
H      3.27365562    -3.49093793    -0.00072262
H      1.82539860    -4.36606294     0.51893177
H      1.27613765    -4.15778514    -3.66650310
      17
Molecule      14760 -1608.29233635   COCCOCC#N
C      0.53239263     0.40090249     0.84113176
O      0.04911843    -0.75820306     0.19368825
C     -1.34564145    -0.93091224     0.32531988
C     -1.70813112    -2.31587146    -0.18716757
O     -1.40674817    -3.38229746     0.70395354
C     -0.04052446    -3.63528811     0.93627625
C      0.47956320    -2.92015014     2.11877127
N      0.87284438    -2.38745281     3.06582589
H      1.60445774     0.45919978     0.64132853
H      0.04594778     1.30888065     0.45320870
H      0.37615162     0.34651522     1.92729640
H     -1.66115122    -0.82976161     1.37532615
H     -1.88797719    -0.17162551    -0.26459212
H     -2.78961697    -2.37723943    -0.33766460
H     -1.21193198    -2.47575471    -1.15639444
H      0.06093118    -4.71031034     1.12371868
H      0.58111394    -3.37345619     0.07150579
      20
Molecule      14761 -1890.25367610   OCCCCCC#C
O     -0.03927623     1.46581450     0.01026122
C      0.04555987     0.04872902     0.00188609
C     -1.37213063    -0.50740224     0.01240812
C     -1.41465761    -2.03808144     0.00462437
C     -2.84129119    -2.59502296     0.01521213
C     -2.87462170    -4.13667440     0.00725221
C     -4.22736557    -4.68019457     0.01713975
C     -5.35299598    -5.10205717     0.02565432
H      0.85412942     1.82110441     0.00373203
H      0.58020834    -0.31358795    -0.89200441
H      0.59708640    -0.32306006     0.88151835
H     -1.89020416    -0.11976342     0.89813374
H     -1.90693232    -0.11036147    -0.85909659
H     -0.88384723    -2.41663771    -0.88029697
H     -0.86715174    -2.42603205     0.87518806
H     -3.37778043    -2.23196014     0.89959518
H     -3.39446592    -2.22255414    -0.85486390
H     -2.33889400    -4.50851375    -0.87641481
H     -2.32226429    -4.51792885     0.87655833
H     -6.34276042    -5.48559791     0.03323247
      19
Molecule      14762 -1808.73831355   OCCCCCC#N
O     -0.05064851     1.46233067     0.01040931
C      0.04029354     0.04642350     0.00195760
C     -1.37693115    -0.51199489     0.01238222
C     -1.41565268    -2.04262899     0.00452575
C     -2.84319581    -2.59707254     0.01505540
C     -2.86444588    -4.13862786     0.00710021
C     -4.21941846    -4.68582689     0.01726189
N     -5.29749869    -5.10188911     0.02517709
H      0.84064023     1.82323953     0.00398686
H      0.57572737    -0.31439238    -0.89202474
H      0.59252389    -0.32390337     0.88171920
H     -1.89539890    -0.12562048     0.89827443
H     -1.91204786    -0.11618851    -0.85933150
H     -0.88575356    -2.42111155    -0.88074315
H     -0.86913795    -2.43053084     0.87550168
H     -3.37953639    -2.23657815     0.89994409
H     -3.39614243    -2.22723180    -0.85564479
H     -2.34344366    -4.52063708    -0.87896563
H     -2.32664141    -4.52992991     0.87892819
      18
Molecule      14763 -1678.82565569   OCCCNCC#N
O     -0.09984392     1.45137252     0.00741720
C      0.01938167     0.03862042    -0.01821636
C     -1.38874332    -0.54275728    -0.00833590
C     -1.39766596    -2.06922607    -0.00068416
N     -2.76697989    -2.57730193    -0.03654701
C     -2.82487621    -4.03146414     0.02827641
C     -4.21090872    -4.50761420     0.04142438
N     -5.30178408    -4.88524107     0.07576414
H      0.78396119     1.82970694    -0.00904512
H      0.55606340    -0.30180254    -0.91912894
H      0.58345193    -0.33056776     0.85439720
H     -1.91209516    -0.16061465     0.87749192
H     -1.93668977    -0.17824034    -0.88305387
H     -0.87812868    -2.44978622    -0.89085761
H     -0.83088746    -2.44467246     0.87338950
H     -3.30052701    -2.18374052     0.73253421
H     -2.32772517    -4.44418424    -0.85886713
H     -2.30820218    -4.46801879     0.90386359
      18
Molecule      14764 -1694.82275458   OCCCOCC#C
O     -0.10554530     1.42652506     0.01043781
C      0.01085759     0.01271235     0.00206796
C     -1.39806346    -0.56617212     0.01220617
C     -1.40482928    -2.08736503     0.00427802
O     -2.74893562    -2.52574121     0.01456734
C     -2.85542915    -3.93443414     0.00824781
C     -4.25754351    -4.33082500     0.01912475
C     -5.40442182    -4.68608544     0.02813943
H      0.77987867     1.80133036     0.00428586
H      0.55395405    -0.33701995    -0.89172971
H      0.57047727    -0.34616074     0.88193858
H     -1.92859654    -0.20586809     0.89964578
H     -1.94504783    -0.19661020    -0.86133115
H     -0.88448956    -2.47512690    -0.88945442
H     -0.86787244    -2.48444434     0.88398009
H     -2.35856702    -4.35633573    -0.88294360
H     -2.34214965    -4.36552467     0.88563982
H     -6.42118304    -4.99220512     0.03694936
      17
Molecule      14765 -1611.41043090   OCCCOCC#N
O     -0.14530210     1.42511770     0.01093583
C     -0.00522701     0.01482841     0.00231556
C     -1.40702202    -0.58284872     0.01236215
C     -1.39121920    -2.10291278     0.00400091
O     -2.73530992    -2.55911173     0.01441105
C     -2.82442322    -3.95945364     0.00774983
C     -4.23581640    -4.35672225     0.01895827
N     -5.33696709    -4.70299484     0.02735099
H      0.73307916     1.81625074     0.00507432
H      0.54236673    -0.32736413    -0.89165953
H      0.55900712    -0.33655876     0.88226040
H     -1.94184479    -0.23031295     0.90014631
H     -1.95848634    -0.22077907    -0.86129222
H     -0.87144184    -2.48612265    -0.89069272
H     -0.85443925    -2.49570504     0.88438680
H     -2.34598287    -4.39470611    -0.88567357
H     -2.32923509    -4.40418926     0.88726987
      18
Molecule      14766 -1701.51639809   OCCOCCC#C
O     -0.07168445     1.45248909    -0.12789643
C      0.00375108     0.04568543    -0.01646769
C     -1.38041248    -0.58129255     0.03925238
O     -2.03892156    -0.22235536    -1.16347031
C     -3.39251971    -0.61585843    -1.21398620
C     -3.96275630    -0.14810478    -2.55742677
C     -5.36409311    -0.51131694    -2.71572811
C     -6.51978528    -0.82381464    -2.81904074
H     -0.68888370     1.62324045    -0.84898145
H      0.56324548    -0.39694959    -0.85616886
H      0.54826873    -0.17955449     0.90628630
H     -1.31198935    -1.67697509     0.13724371
H     -1.93580956    -0.19114411     0.90682482
H     -3.48424412    -1.70938974    -1.12629454
H     -3.96169348    -0.16909486    -0.38416575
H     -3.84128075     0.93928213    -2.63119405
H     -3.36199751    -0.58479934    -3.36400278
H     -7.54138647    -1.09347413    -2.92365992
      17
Molecule      14767 -1619.05537877   OCCOCCC#N
O     -0.05377730     1.44399608    -0.11892872
C      0.00262976     0.03554575    -0.02387718
C     -1.38744968    -0.57613451     0.04363054
O     -2.05313893    -0.21509234    -1.15828699
C     -3.40494125    -0.60230817    -1.19717817
C     -3.96441288    -0.13409703    -2.54647559
C     -5.37014729    -0.49025672    -2.70888323
N     -6.48266111    -0.78114106    -2.81963517
H     -0.65085095     1.63677169    -0.85077107
H      0.54719372    -0.40705986    -0.87310802
H      0.55322425    -0.20600964     0.89087444
H     -1.33087487    -1.67186824     0.14270596
H     -1.93360753    -0.17630157     0.91191928
H     -3.50618803    -1.69449653    -1.10568094
H     -3.97286085    -0.14641659    -0.37175851
H     -3.85351831     0.95216380    -2.62971331
H     -3.37960287    -0.58202307    -3.35658374
      22
Molecule      14768 -2054.46976659   CCCCCCC=O
C      0.06911326     1.59273256     0.09550020
C      0.03023923     0.06295040     0.04869301
C     -1.39338232    -0.50208530    -0.00725802
C     -1.44001007    -2.03280072    -0.05452301
C     -2.86525638    -2.59351597    -0.11050811
C     -2.90390009    -4.13100916    -0.16859097
C     -4.31713651    -4.66152821    -0.11254628
O     -4.82349018    -5.38041274    -0.93490611
H      1.09728385     1.96592589     0.13261038
H     -0.41133479     2.02799808    -0.78786168
H     -0.45601394     1.97528999     0.97783898
H      0.59415659    -0.29218351    -0.82403239
H      0.54656482    -0.34462392     0.92800793
H     -1.95938406    -0.14729582     0.86554237
H     -1.91048495    -0.09504292    -0.88739679
H     -0.87593961    -2.38842177    -0.92740319
H     -0.92509335    -2.44210101     0.82576159
H     -3.42820493    -2.24820258     0.76736118
H     -3.38561106    -2.18658494    -0.98699685
H     -2.42160808    -4.51314860    -1.07320418
H     -2.36505987    -4.53501261     0.70148632
H     -4.89488711    -4.32098781     0.78045201
      21
Molecule      14769 -1950.03336567   CCCCCNC=O
C      0.04915219     1.52358843    -0.13989597
C     -0.03839501    -0.00443909    -0.17493794
C     -1.43916409    -0.53460457     0.14994237
C     -1.53326544    -2.06316553     0.11469401
C     -2.94101973    -2.57354108     0.44262112
N     -3.04147816    -4.02503954     0.42611142
C     -3.70899126    -4.71617591    -0.53604667
O     -4.32463493    -4.22367032    -1.45786732
H      1.05966322     1.87150366    -0.37564026
H     -0.63629143     1.97588517    -0.86516652
H     -0.21461141     1.91305536     0.84979312
H      0.26330767    -0.36699929    -1.16630806
H      0.68298894    -0.43006113     0.53532615
H     -1.74286667    -0.17176605     1.14217515
H     -2.16181530    -0.11040232    -0.56065717
H     -1.24642489    -2.43457059    -0.87675878
H     -0.81414166    -2.49190072     0.82700354
H     -3.25724759    -2.20010501     1.42517427
H     -3.66053339    -2.21311256    -0.29645716
H     -2.53870264    -4.55372781     1.12133827
H     -3.63375949    -5.81098632    -0.37770327
      20
Molecule      14770 -1880.45825329   CCCCCOC=O
C      0.09172331     1.43331574     0.18701362
C      0.12113336    -0.08513369    -0.00398575
C      0.63009749    -0.50649797    -1.38710448
C      0.66136144    -2.02643657    -1.57961007
C      1.16704498    -2.42707191    -2.96010006
O      1.10151031    -3.84997875    -3.13408670
C      2.25055186    -4.54641969    -3.09493451
O      2.29297618    -5.73611002    -3.18906451
H      1.09133285     1.86689862     0.07151447
H     -0.56290123     1.91301308    -0.54912611
H     -0.27440771     1.70252129     1.18240233
H      0.75505830    -0.54100347     0.76771365
H     -0.88536312    -0.49538555     0.14965154
H     -0.00517276    -0.05235195    -2.16032633
H      1.63708460    -0.09444302    -1.54283709
H      1.30260436    -2.48909255    -0.81835800
H     -0.34149129    -2.44685802    -1.43956542
H      0.54384163    -1.99442545    -3.74880992
H      2.19712569    -2.07975147    -3.11805906
H      3.14128233    -3.89692772    -2.97529937
      20
Molecule      14771 -1861.79423915   CCCCOCC=O
C     -0.02572214     1.55992369     0.11358899
C     -0.01330138     0.03029525     0.04863843
C     -1.42072157    -0.57384374     0.00627465
C     -1.40714252    -2.09397059    -0.05776922
O     -2.74331879    -2.56069779    -0.09369240
C     -2.84980554    -3.95702813    -0.15406899
C     -4.32397910    -4.32105390    -0.18523089
O     -4.73202827    -5.45043215    -0.23771132
H      0.99009791     1.96567074     0.14231819
H     -0.53200762     1.98829036    -0.75833125
H     -0.55194814     1.91318166     1.00709592
H      0.54997403    -0.29385738    -0.83642880
H      0.52922162    -0.36841154     0.91605314
H     -1.98940751    -0.26592201     0.89227117
H     -1.96836105    -0.19178301    -0.86396892
H     -0.86213567    -2.43912836    -0.95316192
H     -0.88367751    -2.51399247     0.81828256
H     -2.36384902    -4.37418811    -1.05326204
H     -2.38278541    -4.44925500     0.71675147
H     -4.99942473    -3.43757282    -0.15484125
      20
Molecule      14772 -1862.97207443   CCCOCCC=O
C      0.06911717     1.49840384     0.12355345
C     -0.02707217    -0.02701471     0.04410524
C     -1.46788195    -0.51676042     0.00505163
O     -1.46642186    -1.92895088    -0.07289344
C     -2.75726323    -2.48694113    -0.11839614
C     -2.61518030    -4.00443279    -0.24261571
C     -3.93566576    -4.71653356    -0.06331748
O     -4.41520998    -5.49157955    -0.84930623
H      1.11266205     1.82436138     0.15134422
H     -0.40400618     1.97455737    -0.74232687
H     -0.42277088     1.88419044     1.02335240
H      0.48893147    -0.39532930    -0.84985807
H      0.47310507    -0.48564412     0.90474275
H     -2.01174167    -0.18494659     0.90688233
H     -1.99666670    -0.08758170    -0.86372354
H     -3.32382424    -2.22977952     0.79439999
H     -3.32655317    -2.08550202    -0.97348068
H     -2.17775179    -4.28458913    -1.20342157
H     -1.94109195    -4.33971051     0.55808549
H     -4.46200631    -4.47264415     0.89026733
      20
Molecule      14773 -1863.77026647   CCOCCCC=O
C     -0.06443457     1.52780927     0.07985327
C     -0.00827672     0.00986074     0.05632793
O     -1.32906514    -0.48941795    -0.01125148
C     -1.39519244    -1.89541867    -0.04044717
C     -2.85946810    -2.30678406    -0.13074507
C     -3.03584197    -3.83307305    -0.16280697
C     -4.49416714    -4.23053259    -0.12885417
O     -5.03399680    -4.95273155    -0.92576847
H      0.94517385     1.94601713     0.13185168
H     -0.55208307     1.90742911    -0.82244689
H     -0.63070333     1.87734406     0.94777129
H      0.57572390    -0.34307311    -0.81080766
H      0.49685919    -0.37329557     0.95954762
H     -0.83190112    -2.29284880    -0.90295794
H     -0.93424635    -2.32533461     0.86695082
H     -3.39474440    -1.88227801     0.72709791
H     -3.29703043    -1.85811150    -1.02940474
H     -2.57365271    -4.28104130    -1.04742790
H     -2.55907465    -4.27081632     0.72741466
H     -5.06564828    -3.78819011     0.72183828
      19
Molecule      14774 -1761.07081175   CCOCCNC=O
C      0.13739593     1.37541237     0.21481454
C      0.15392915    -0.13493436     0.05441395
O      0.63199984    -0.44768333    -1.24067834
C      0.69778130    -1.83554324    -1.50144136
C      1.28739328    -2.01408620    -2.89224519
N      2.60053546    -1.40282122    -2.97992525
C      3.69816339    -2.05368001    -3.44228311
O      3.71457710    -3.19065964    -3.86683021
H      1.14401993     1.78662007     0.09544439
H     -0.51205235     1.83448502    -0.53582932
H     -0.23200052     1.64836811     1.20760891
H      0.79908291    -0.60050441     0.81807293
H     -0.85812424    -0.55041161     0.19173393
H      1.33107360    -2.33815416    -0.75231627
H     -0.30503770    -2.29070753    -1.45575563
H      1.40549276    -3.07290472    -3.13138915
H      0.60836834    -1.56882214    -3.63066774
H      2.69378041    -0.46860376    -2.61371850
H      4.60309999    -1.41571221    -3.39093018
      19
Molecule      14775 -1739.85597163   CCOCCOC=N
C     -0.62864773     1.42047587    -0.37740109
C     -0.35408201    -0.07129603    -0.30167564
O     -1.57050055    -0.74009013    -0.02109848
C     -1.44377357    -2.14066236     0.04886325
C     -2.83299192    -2.74306860     0.16964749
O     -3.57465011    -2.61941435    -1.03808104
C     -4.23587408    -1.45860679    -1.23614624
N     -4.80003645    -1.24334728    -2.34451007
H      0.29453449     1.96616387    -0.59324202
H     -1.35261266     1.63633822    -1.16810124
H     -1.03412031     1.78594375     0.57038883
H      0.06556705    -0.43833096    -1.25238282
H      0.38646728    -0.29112471     0.48554489
H     -0.95232247    -2.53759260    -0.85364540
H     -0.83872897    -2.44139528     0.92196932
H     -2.75533116    -3.81539097     0.36793294
H     -3.36911014    -2.27257636     1.00432618
H     -4.22438002    -0.79489620    -0.36399002
H     -5.27560667    -0.34374681    -2.31676097
      18
Molecule      14776 -1690.50799947   CCOCCOC=O
C     -0.58411189     1.42542661    -0.31944439
C     -0.32136712    -0.06943303    -0.27315112
O     -1.54434019    -0.73354215    -0.00330488
C     -1.43451989    -2.13544042     0.03689250
C     -2.83605419    -2.70979566     0.13797317
O     -3.56780149    -2.49039065    -1.06975053
C     -4.24840648    -1.32871936    -1.17887502
O     -4.80170251    -1.00672361    -2.18666458
H      0.34308484     1.96687354    -0.52848577
H     -1.30940166     1.66258743    -1.10266171
H     -0.98256343     1.77612948     0.63676593
H      0.09251466    -0.42252483    -1.23149737
H      0.41743717    -0.31171766     0.50867437
H     -0.94560692    -2.52027620    -0.87226320
H     -0.83970900    -2.46649096     0.90548741
H     -2.79609619    -3.79236211     0.27954057
H     -3.36105070    -2.26254473     0.99109052
H     -4.24643276    -0.74008013    -0.24452461
      20
Molecule      14777 -1860.40932576   COCCCCC=O
C      0.02896723     1.39789376    -0.09838744
O      0.03482317    -0.00797017    -0.04958817
C      0.66070629    -0.51605234     1.10702798
C      0.60039707    -2.03734669     1.06092885
C      1.25910149    -2.69159795     2.27904156
C      1.18219195    -4.22785755     2.23964671
C      1.93309762    -4.85923258     3.38891002
O      1.46321809    -5.62825318     4.18685447
H      1.04994831     1.81248714    -0.10376359
H     -0.47526257     1.69204597    -1.02212091
H     -0.51178887     1.83533652     0.75623978
H      1.70983548    -0.17383326     1.15935257
H      0.15702078    -0.13881488     2.01482035
H     -0.44998948    -2.34334207     0.99042861
H      1.08836916    -2.37968987     0.14032978
H      2.31141266    -2.38235067     2.34028812
H      0.77935594    -2.33154674     3.19820635
H      0.14696961    -4.58063952     2.26062742
H      1.64481060    -4.58506197     1.30761910
H      3.00298598    -4.54691909     3.45887229
      19
Molecule      14778 -1755.67234779   COCCCNC=O
C      0.02299675     1.33021416    -0.19823769
O     -0.03186528    -0.07584943    -0.20285268
C     -1.31291996    -0.57627917     0.10580252
C     -1.26103111    -2.09761675     0.05160497
C     -2.60313694    -2.73575419     0.42334505
N     -2.56334878    -4.18847923     0.37620284
C     -3.29336804    -4.92610239    -0.50317393
O     -4.07511986    -4.48052411    -1.31622691
H      1.04717674     1.61886979    -0.44658252
H     -0.66041152     1.76918344    -0.94250327
H     -0.23423329     1.74704791     0.78885820
H     -1.62723864    -0.23579983     1.10898959
H     -2.06106280    -0.19231816    -0.60967813
H     -0.97063205    -2.41334403    -0.95585944
H     -0.47488218    -2.44300131     0.73470310
H     -2.91275609    -2.40958282     1.42517544
H     -3.38546436    -2.43593031    -0.27822094
H     -1.92858668    -4.67605953     0.98863461
H     -3.09384051    -6.01038942    -0.38891934
      19
Molecule      14779 -1735.05552419   COCCCOC=N
C      0.02266224     1.34051823     0.00887969
O     -0.00349934    -0.06638271     0.00165952
C     -1.31051740    -0.59145743     0.01116448
C     -1.21223942    -2.11168464     0.00219900
C     -2.57980239    -2.77593255     0.01176201
O     -2.37626096    -4.19048594     0.00262936
C     -3.48700498    -4.94995916     0.00952862
N     -3.39351372    -6.20876263     0.00239671
H      1.07095358     1.64810244     0.00070464
H     -0.47907387     1.76412868    -0.87593818
H     -0.46238183     1.75466215     0.90738154
H     -1.85894763    -0.24276719     0.90475195
H     -1.87559386    -0.23341520    -0.86824151
H     -0.65884425    -2.43379051    -0.88549336
H     -0.64201265    -2.44310949     0.87569044
H     -3.14868533    -2.48695305     0.90700268
H     -3.16548242    -2.47792029    -0.86957838
H     -4.41936048    -4.36685655     0.02163830
H     -4.32276863    -6.62423289     0.00947088
      18
Molecule      14780 -1685.62974086   COCCCOC=O
C      0.07094568     1.21491075    -0.21522281
O     -0.05998711    -0.18504738    -0.14180069
C     -1.37733078    -0.59973466     0.13077459
C     -1.39284498    -2.12269458     0.19117947
C     -2.78504754    -2.67290456     0.47569429
O     -2.73982295    -4.09743183     0.62717159
C     -3.22679148    -4.85639350    -0.37149461
O     -3.20232096    -6.04950290    -0.35006250
H      1.11971811     1.43368851    -0.42864842
H     -0.55215133     1.64242404    -1.01686682
H     -0.20863652     1.70197519     0.73245056
H     -1.72773046    -0.17215562     1.08724260
H     -2.06658175    -0.23464610    -0.65204799
H     -1.02395261    -2.52310201    -0.75959133
H     -0.70373931    -2.46065190     0.97154915
H     -3.18314284    -2.27888250     1.41601147
H     -3.48877230    -2.40553162    -0.32428524
H     -3.65361919    -4.25356360    -1.19831653
      18
Molecule      14781 -1666.68774003   COCCOCC=O
C      0.74957662     1.60816148    -0.13246705
O      0.78195432     0.21114085     0.03901285
C     -0.15392645    -0.46249221    -0.76746211
C     -0.01131962    -1.94990199    -0.48415203
O     -0.94836193    -2.63269028    -1.29058315
C     -0.92213664    -4.02548184    -1.12524914
C     -1.96864360    -4.63283607    -2.04326833
O     -2.18042466    -5.81307133    -2.12369824
H      0.97964045     1.89728224    -1.17002525
H     -0.23377692     2.02881883     0.13044102
H      1.50573402     2.03622757     0.52977381
H     -1.18353169    -0.13879839    -0.54330783
H      0.02592798    -0.26934519    -1.83772007
H      1.01602293    -2.27557764    -0.71033670
H     -0.19330219    -2.14489352     0.58426471
H      0.06260004    -4.45504925    -1.37701934
H     -1.14510982    -4.32454571    -0.08673321
H     -2.52696835    -3.87843451    -2.64045398
      20
Molecule      14782 -1865.00395009   OCCCCCC=O
O     -0.02099753     1.46343645     0.21462306
C      0.05258041     0.05979874     0.01866397
C     -1.36115596    -0.50048803     0.10512639
C     -1.41576337    -2.01779854    -0.09308619
C     -2.83867231    -2.58053628    -0.00464901
C     -2.89188813    -4.10646055    -0.19509696
C     -4.31120594    -4.62420936    -0.21238987
O     -4.74867182    -5.47726400     0.51569804
H      0.87027093     1.82141368     0.17023703
H      0.48944804    -0.18371934    -0.96421339
H      0.68848401    -0.41757363     0.78262038
H     -1.78107382    -0.23154455     1.08210064
H     -1.97997404     0.00190284    -0.64856742
H     -0.98549171    -2.27944605    -1.06978946
H     -0.78505195    -2.51146995     0.65860494
H     -3.27468185    -2.32216369     0.96863186
H     -3.46985030    -2.09601617    -0.76168220
H     -2.43687527    -4.36204651    -1.16383254
H     -2.33713057    -4.63133351     0.58831708
H     -4.96327190    -4.13664596    -0.97659607
      19
Molecule      14783 -1760.54746886   OCCCCNC=O
O     -0.01315916     1.37756255     0.14304811
C     -0.00964078    -0.03897049     0.22909733
C     -1.40426260    -0.53302811    -0.13216471
C     -1.52265447    -2.05885025    -0.09899713
C     -2.93737576    -2.53824723    -0.44692287
N     -3.06991520    -3.98705988    -0.44554143
C     -3.63492580    -4.67906212     0.57975895
O     -4.12255802    -4.18555903     1.57462127
H      0.85711143     1.69733450     0.39763083
H      0.73080601    -0.47863118    -0.46009608
H      0.25192316    -0.37754255     1.24494918
H     -2.12291758    -0.08333054     0.56359183
H     -1.65719670    -0.15353092    -1.13017059
H     -0.80493549    -2.50381539    -0.80218412
H     -1.26175737    -2.43915264     0.89611878
H     -3.65368483    -2.16413175     0.28847089
H     -3.23486996    -2.15435885    -1.43029107
H     -2.65764531    -4.51409545    -1.19893478
H     -3.60974818    -5.77249938     0.39795322
      19
Molecule      14784 -1740.38998218   OCCCCOC=N
O     -0.07537853     1.42277830     0.01076780
C      0.00885851     0.00629899     0.00213715
C     -1.41122285    -0.54422861     0.01270269
C     -1.44934677    -2.07459065     0.00491156
C     -2.87126786    -2.61306271     0.01576216
O     -2.80194056    -4.04160187     0.00767890
C     -3.97769360    -4.69458550     0.01492675
N     -4.00188852    -5.95705203     0.00897217
H      0.81814443     1.77789722     0.00305121
H      0.54124427    -0.35783964    -0.89184912
H      0.55821727    -0.36762036     0.88171148
H     -1.92596257    -0.15304911     0.89898284
H     -1.94270903    -0.14366334    -0.85938329
H     -0.93602424    -2.46641693    -0.88122012
H     -0.91905505    -2.47578571     0.87674142
H     -3.40830226    -2.26995690     0.91118588
H     -3.42533833    -2.26073310    -0.86558976
H     -4.85214854    -4.02785090     0.02620900
H     -4.96608819    -6.28347481     0.01610535
      18
Molecule      14785 -1691.00059441   OCCCCOC=O
O     -0.00091965     1.30521488    -0.20690917
C     -0.01946996    -0.11124400    -0.14046446
C     -1.45707992    -0.54390100     0.11886795
C     -1.60982122    -2.06485136     0.20816388
C     -3.05175408    -2.48002036     0.47532579
O     -3.14707967    -3.90121650     0.64253078
C     -3.69702560    -4.62117099    -0.35119964
O     -3.78274589    -5.81164024    -0.31981419
H      0.90403503     1.58879265    -0.36555571
H      0.33993873    -0.56149601    -1.08043955
H      0.63114274    -0.48380706     0.66762974
H     -1.79711997    -0.07204933     1.04887162
H     -2.08794166    -0.14198381    -0.68365205
H     -1.27176432    -2.53662208    -0.72337324
H     -0.97870042    -2.46699742     1.00947478
H     -3.42249548    -2.03596129     1.40416450
H     -3.71199172    -2.15442668    -0.33972734
H     -4.06276479    -3.98951752    -1.18581065
      18
Molecule      14786 -1671.75362397   OCCCOCC=O
O     -0.11886458     1.43604639     0.12717654
C      0.01385060     0.02587390     0.05967075
C     -1.38918821    -0.56579983     0.01883103
C     -1.38031858    -2.08530909    -0.05359228
O     -2.71944770    -2.53918558    -0.08879536
C     -2.83835454    -3.93427576    -0.15597415
C     -4.31600521    -4.28514905    -0.18789144
O     -4.73273427    -5.41090505    -0.24534067
H      0.76196000     1.82084565     0.15296114
H      0.57627442    -0.27985952    -0.83830779
H      0.56107202    -0.36609269     0.93322752
H     -1.93890760    -0.24791828     0.91093478
H     -1.92323714    -0.16415532    -0.84867291
H     -0.84059778    -2.43109233    -0.95218595
H     -0.85850335    -2.51560903     0.81867687
H     -2.35664719    -4.35095554    -1.05766593
H     -2.37502559    -4.43459389     0.71220109
H     -4.98389170    -3.39618763    -0.15222839
      18
Molecule      14787 -1675.22563387   OCCOCCC=O
O     -0.14330581     1.43267482     0.10550238
C      0.03323743     0.04168006    -0.07056360
C     -1.29925423    -0.69058532    -0.08186115
O     -2.04741958    -0.15891740    -1.16346317
C     -3.37117488    -0.64028574    -1.23058719
C     -4.05003151    -0.00447759    -2.44354604
C     -5.53659273    -0.28110162    -2.47120243
O     -6.12519169    -0.78871300    -3.38946111
H     -0.79660401     1.69865814    -0.55193997
H      0.57256688    -0.18285668    -1.00451500
H      0.64325401    -0.31698339     0.76477130
H     -1.15073856    -1.77571622    -0.20409016
H     -1.83093352    -0.51904734     0.86755441
H     -3.37707457    -1.73835536    -1.32113661
H     -3.91876665    -0.38746993    -0.30633061
H     -3.91305865     1.08360322    -2.37026100
H     -3.59931054    -0.34918122    -3.37679317
H     -6.07920169     0.03344079    -1.54837397
      26
Molecule      14788 -2362.60201626   CCCCCCCC
C     -0.05310337     1.61086934    -0.04578822
C     -0.01137024     0.08060259    -0.01854843
C      0.72007877    -0.48196839     1.20525357
C      0.76719839    -2.01323625     1.24084048
C      1.49844064    -2.57507729     2.46494316
C      1.54555881    -4.10634484     2.50053058
C      2.27701134    -4.66891690     3.72432993
C      2.31873857    -6.19918307     3.75157200
H      0.95760944     2.03406511    -0.06024042
H     -0.58166648     1.98268964    -0.92932633
H     -0.56319225     2.00855754     0.83880842
H     -1.03565921    -0.31479149    -0.04055270
H      0.47424086    -0.28945238    -0.93136626
H      1.74517681    -0.08590826     1.22819931
H      0.23447355    -0.11170010     2.11920305
H     -0.25810838    -2.40842731     1.21750150
H      1.25288606    -2.38264097     0.32672021
H      2.52374761    -2.17988663     2.48828199
H      1.01275336    -2.20567154     3.37906329
H      0.52046020    -4.50240399     2.47758813
H      2.03116030    -4.47661416     1.58657948
H      3.30130187    -4.27352627     3.74632887
H      1.79140626    -4.29885799     4.63714947
H      1.30802445    -6.62237552     3.76603653
H      2.82881552    -6.59687532     2.86697016
H      2.84731031    -6.57100470     4.63510446
      24
Molecule      14789 -2173.24977896   CCCCCCCO
C      0.04599327     1.58344229     0.01004888
C      0.01605384     0.05264047     0.00213490
C     -1.40380462    -0.52405173     0.01263757
C     -1.44246622    -2.05560212     0.00480489
C     -2.86293940    -2.63094497     0.01531479
C     -2.89420135    -4.16202631     0.00741562
C     -4.30683125    -4.72984956     0.01789672
O     -4.21282220    -6.14728319     0.00938610
H      1.07204100     1.96461225     0.00226804
H     -0.46818574     1.99391862    -0.86629264
H     -0.45127240     1.98445359     0.90042077
H      0.55086670    -0.32006683    -0.88163505
H      0.56764988    -0.32945890     0.87146046
H     -1.93984180    -0.15087323     0.89684140
H     -1.95662839    -0.14148093    -0.85709801
H     -0.90703273    -2.42864807    -0.87932949
H     -0.89024840    -2.43804325     0.87448308
H     -3.39776796    -2.25720036     0.89982861
H     -3.41455236    -2.24780690    -0.85475368
H     -2.37287611    -4.54590770    -0.87832054
H     -2.35605219    -4.55531784     0.87884558
H     -4.84469132    -4.37217499     0.91174233
H     -4.86167266    -4.36265571    -0.86159505
H     -5.10431179    -6.50737546     0.01607361
      24
Molecule      14790 -2168.80324687   CCCCCCOC
C     -0.03461251     1.58678047    -0.01402358
C      0.00189895     0.05618161     0.00380386
C      0.73109984    -0.51577522     1.22414312
C      0.77210097    -2.04744588     1.24948903
C      1.50257946    -2.61142485     2.47210752
C      1.53887756    -4.13320295     2.48953460
O      2.22789679    -4.55917094     3.64556721
C      2.31174743    -5.95828294     3.74848288
H      0.97748832     2.00662692    -0.02470340
H     -0.56090776     1.96504765    -0.89606229
H     -0.54442615     1.98077358     0.87230993
H     -1.02381774    -0.33544577    -0.02083240
H      0.48645913    -0.30978903    -0.91125908
H      1.75780362    -0.12467704     1.24997930
H      0.24711660    -0.15036882     2.14065111
H     -0.25523932    -2.43710272     1.22340999
H      1.25609657    -2.41139780     0.33230357
H      2.53348272    -2.23781398     2.50104257
H      1.01967936    -2.26371085     3.39356444
H      0.51283090    -4.54277311     2.48290911
H      2.03968318    -4.51667265     1.58249981
H      2.85750204    -6.18873048     4.66696546
H      1.31559431    -6.42732231     3.80104806
H      2.85062607    -6.40196922     2.89534683
      24
Molecule      14791 -2172.15979502   CCCCCOCC
C     -0.05212830     1.54590336    -0.04691789
C      0.00350261     0.01671786     0.00001417
C      0.73719132    -0.52260331     1.23278573
C      0.79396419    -2.05233066     1.28127681
C      1.52352260    -2.57894351     2.50950485
O      1.52655506    -3.98932392     2.46859519
C      2.18266147    -4.57998748     3.56972385
C      2.12362407    -6.09068880     3.41777358
H      0.95447185     1.97864481    -0.06438980
H     -0.58155142     1.89997119    -0.93705058
H     -0.56890690     1.95067976     0.83053369
H     -1.01668353    -0.38875121    -0.01864324
H      0.49502406    -0.36100998    -0.90622301
H      1.75816450    -0.11583850     1.25173160
H      0.24529451    -0.14383141     2.13986243
H     -0.22132045    -2.46764833     1.27376804
H      1.29481383    -2.43959784     0.38544407
H      2.55857210    -2.19374561     2.53561096
H      1.02956760    -2.22302357     3.43130078
H      3.23089393    -4.23706918     3.61838879
H      1.70202246    -4.26735885     4.51313548
H      2.62501052    -6.57938460     4.25860126
H      1.08512942    -6.43245520     3.38574187
H      2.61439687    -6.40232790     2.49131753
      24
Molecule      14792 -2172.02613550   CCCCOCCC
C     -0.00627093     1.57031457     0.03787121
C      0.01801899     0.03939374     0.02601562
C      0.73941250    -0.55452138     1.23993846
C      0.76377602    -2.07674006     1.22851329
O      1.44508668    -2.53098713     2.37754517
C      1.52268571    -3.93657177     2.46454974
C      2.27332613    -4.31186256     3.73488340
C      2.40575041    -5.82623341     3.91210487
H      1.00924048     1.98142600     0.03874700
H     -0.52665386     1.96858871    -0.83871403
H     -0.51601457     1.95032735     0.93007643
H     -1.01107147    -0.34217238    -0.01001422
H      0.50305713    -0.31129784    -0.89467334
H      1.77288119    -0.18860786     1.27945869
H      0.25582857    -0.21946732     2.16589379
H     -0.26573681    -2.47680811     1.20984819
H      1.26388588    -2.44558400     0.31518459
H      0.50966486    -4.37766275     2.47393649
H      2.03901171    -4.34868969     1.57886248
H      3.26421084    -3.84431907     3.70392327
H      1.74834675    -3.87304784     4.59118381
H      1.42411674    -6.30968386     3.96938104
H      2.94953010    -6.28078676     3.07646491
H      2.94798757    -6.06869368     4.83058820
      22
Molecule      14793 -1984.78484006   CCCCOCCO
C      0.07126270     1.53518616    -0.03809912
C      0.09510749     0.00434579    -0.03482511
C      0.73425446    -0.58426903    -1.29668932
C      0.75526448    -2.10629378    -1.29258121
O      1.36073804    -2.55954235    -2.48708004
C      1.44848584    -3.96772962    -2.59072677
C      2.25676335    -4.26310965    -3.84474540
O      3.54401136    -3.68369587    -3.77340047
H      1.08467514     1.94657405    -0.10070384
H     -0.49422433     1.91983090    -0.89391829
H     -0.39242889     1.92842459     0.87179289
H      0.63952896    -0.35109379     0.85001921
H     -0.92978092    -0.37663308     0.06675019
H      0.19190433    -0.24342134    -2.18723769
H      1.76405326    -0.21992409    -1.40083963
H      1.31280438    -2.48295111    -0.41784603
H     -0.27087636    -2.50462817    -1.21459840
H      1.95958177    -4.38429029    -1.70761580
H      0.44602879    -4.42314368    -2.65340098
H      2.38989854    -5.34443851    -3.95498840
H      1.69921666    -3.89957876    -4.72302736
H      3.39952052    -2.77126028    -3.49525720
      22
Molecule      14794 -1982.10600214   CCCOCCCO
C     -0.05686755     1.47292589    -0.05843298
C      0.02179528    -0.05328270     0.02398961
C      0.75689761    -0.53248650     1.26821801
O      0.78481800    -1.94308499     1.26747841
C      1.44715261    -2.49045602     2.38526184
C      1.41233228    -4.00836494     2.27318851
C      2.10642099    -4.69875032     3.43960101
O      2.01174897    -6.09962204     3.23189268
H      0.94129179     1.92402177    -0.08626712
H     -0.58878148     1.79096838    -0.95969197
H     -0.58574055     1.89340385     0.80416588
H     -0.98485401    -0.48680367     0.02657061
H      0.53238635    -0.45637697    -0.85811166
H      1.78494187    -0.12818305     1.28543727
H      0.25383184    -0.15895260     2.17817661
H      2.49024830    -2.12906049     2.42723328
H      0.95899996    -2.15982845     3.31949444
H      0.37124766    -4.34457583     2.22441738
H      1.89202936    -4.31394199     1.33736276
H      3.15914940    -4.37499955     3.49431350
H      1.62768993    -4.40411337     4.38834565
H      2.45109173    -6.54192469     3.96389614
      22
Molecule      14795 -1977.19134798   CCCOCCOC
C     -0.26459134     1.76955107    -0.38759728
C     -0.13902598     0.24757110    -0.48883535
C     -1.27776270    -0.47774431     0.21437047
O     -1.08845430    -1.86994163     0.07522385
C     -2.09533940    -2.63484698     0.69467438
C     -1.76821063    -4.10270667     0.46746192
O     -2.77611823    -4.86699569     1.08765108
C     -2.57947797    -6.25221239     0.94381207
H      0.56397096     2.26704768    -0.89971540
H     -1.19622730     2.12504796    -0.84163209
H     -0.25720800     2.10288649     0.65609933
H     -0.12434192    -0.06404404    -1.53958588
H      0.80886711    -0.08606039    -0.05112553
H     -1.30729291    -0.20113960     1.28310693
H     -2.24876710    -0.17906737    -0.21866876
H     -2.14478216    -2.43017938     1.77656724
H     -3.08761284    -2.40736526     0.27222902
H     -1.71945861    -4.30917011    -0.61424697
H     -0.77639184    -4.33182287     0.89043656
H     -3.40524011    -6.75551381     1.45275541
H     -2.57550843    -6.55722077    -0.11487063
H     -1.63004228    -6.57996832     1.39658513
      22
Molecule      14796 -1982.82261795   CCOCCCCO
C     -0.08418977     1.51527645     0.01141730
C     -0.02611751    -0.00299489     0.00246246
O     -1.34529110    -0.50582068     0.01227603
C     -1.40686271    -1.91497360     0.00517272
C     -2.86867469    -2.34110616     0.01683519
C     -3.03604791    -3.86250956     0.01016603
C     -4.49617271    -4.29390701     0.02164631
O     -4.53334431    -5.71334336     0.01413202
H      0.92569028     1.93631027     0.00412715
H     -0.62092264     1.88371311    -0.86747490
H     -0.60404400     1.87389985     0.90440156
H      0.51300609    -0.36405306    -0.89057823
H      0.52991959    -0.37385466     0.88099664
H     -0.89752189    -2.31793823    -0.88813715
H     -0.88056289    -2.32760930     0.88412166
H     -3.34925866    -1.90836953     0.90291513
H     -3.36608233    -1.89881866    -0.85513180
H     -2.55531446    -4.29569904    -0.87574608
H     -2.53866512    -4.30524891     0.88205199
H     -4.99668999    -3.88628851     0.91550124
H     -5.01353161    -3.87647538    -0.85798498
H     -5.45422969    -5.98957173     0.02221610
      22
Molecule      14797 -1977.77179423   CCOCCCOC
C      0.03066415     1.51909255     0.10187470
C      0.02876669     0.00107914     0.03773774
O      0.69858643    -0.49923023     1.17559377
C      0.75497484    -1.90724767     1.21640012
C      1.49572034    -2.32446204     2.47967891
C      1.60913108    -3.83654232     2.61520503
O      2.30558162    -4.12751071     3.80671359
C      2.46368044    -5.50743379     4.02479580
H      1.05549446     1.90070819     0.11907692
H     -0.48259317     1.93908338    -0.76834185
H     -0.47783366     1.86511006     1.00625670
H     -1.00534975    -0.38359147     0.00449292
H      0.52825798    -0.34803767    -0.88264039
H     -0.26462482    -2.33232392     1.20714848
H      1.26918727    -2.29662461     0.31955837
H      2.49900837    -1.88599936     2.47240083
H      0.97496908    -1.92124030     3.35439047
H      0.60678311    -4.30074042     2.63490022
H      2.14087723    -4.26526730     1.74686570
H      1.49359396    -6.02386393     4.10804182
H      3.03636723    -5.98822552     3.21512454
H      3.00971894    -5.63113534     4.96330064
      22
Molecule      14798 -1980.67653557   CCOCCOCC
C      0.61362173     0.98711076    -1.15094845
C     -0.11041701     0.09512306    -0.15688507
O      0.74944620    -0.15351680     0.93599368
C      0.17286868    -0.97595377     1.92296145
C      1.19853810    -1.15960419     3.03086809
O      0.62215276    -1.98247607     4.01758654
C      1.48181856    -2.23066759     5.11072260
C      0.75787312    -3.12285357     6.10467675
H      1.52607741     0.50142514    -1.50842213
H     -0.02793600     1.19860161    -2.01161293
H      0.89191871     1.93580811    -0.68321515
H     -1.03883628     0.57813167     0.19279927
H     -0.40466100    -0.85612615    -0.63238111
H     -0.74220353    -0.52197649     2.33720065
H     -0.10699230    -1.95920606     1.51074166
H      2.11386528    -1.61305874     2.61663809
H      1.47790293    -0.17633153     3.44339323
H      2.41045268    -2.71345140     4.76128100
H      1.77569263    -1.27928872     5.58617562
H     -0.15487081    -2.63748997     6.46184865
H      0.48007769    -4.07171345     5.63697303
H      1.39928736    -3.33401143     6.96553028
      22
Molecule      14799 -1979.36629580   COCCCCCO
C     -0.03956699     1.38193577    -0.03006800
O     -0.00547012    -0.02311037    -0.01518735
C      0.66518406    -0.54535061     1.11123749
C      0.64613874    -2.06552219     1.03179328
C      1.35365035    -2.73053672     2.21668453
C      1.33552363    -4.25993507     2.13867313
C      2.03810802    -4.92354017     3.31519212
O      1.95920047    -6.33014846     3.13756334
H      0.97273419     1.81752764    -0.05280912
H     -0.57453759     1.68870378    -0.93238143
H     -0.56453954     1.78978159     0.84918205
H      1.70548895    -0.17462376     1.14371790
H      0.17677575    -0.20234856     2.04104064
H     -0.39708249    -2.39971609     0.98029639
H      1.11846502    -2.37219659     0.09077851
H      2.39383485    -2.37900374     2.26556908
H      0.88013236    -2.40636568     3.15404391
H      0.30131345    -4.62345254     2.10152272
H      1.81666663    -4.59604875     1.21204369
H      3.08697414    -4.58574403     3.36047090
H      1.55764219    -4.61332910     4.25817277
H      2.40282855    -6.75211448     3.87887721
      22
Molecule      14800 -1974.98941725   COCCCCOC
C     -0.02255428     1.38429167    -0.00069472
O      0.00145729    -0.02138749    -0.00079567
C      0.67033708    -0.55965807     1.11896876
C      0.63928287    -2.07872990     1.02185586
C      1.34480959    -2.75597014     2.19987014
C      1.31375251    -4.27504210     2.10275891
O      1.98264547    -4.81331234     3.22251562
C      2.00656488    -6.21899308     3.22246923
H      0.99276349     1.81264119    -0.02100755
H     -0.55713421     1.70415401    -0.89863686
H     -0.54286444     1.78634584     0.88383686
H      1.71347417    -0.19823452     1.15359873
H      0.18602434    -0.22452832     2.05336229
H     -0.40757690    -2.40152076     0.96747305
H      1.10719839    -2.37545512     0.07524352
H      2.39167028    -2.43318215     2.25425101
H      0.87689607    -2.45924228     3.14648267
H      0.27061545    -4.63646601     2.06814425
H      1.79805192    -4.61017167     1.16835799
H      2.52688187    -6.62111754     2.33797327
H      2.54108959    -6.53885616     4.12044398
H      0.99121760    -6.64727295     3.24275998
      20
Molecule      14801 -1789.72728668   COCCOCCO
C      0.76733940     1.60180027    -0.28877159
O      0.86067328     0.20335202    -0.16084486
C     -0.25412245    -0.47190857    -0.69192064
C     -0.02804066    -1.96205933    -0.48737634
O     -1.14407223    -2.64425408    -1.01618009
C     -1.06292176    -4.05351626    -0.90049097
C     -2.25885321    -4.62284146    -1.64694912
O     -2.24573879    -4.24098341    -3.00784862
H      0.70139134     1.91192050    -1.34368879
H     -0.11118453     2.00261543     0.24121561
H      1.67102108     2.03158049     0.14986483
H     -1.18550458    -0.16476011    -0.18850740
H     -0.37605773    -0.25841063    -1.76691262
H      0.90086866    -2.27082875    -0.99167816
H      0.09153198    -2.17403134     0.58647806
H     -0.12757122    -4.41840991    -1.35381352
H     -1.07648951    -4.36220303     0.15764350
H     -2.22855294    -5.71687273    -1.61453773
H     -3.18321512    -4.29500946    -1.14468385
H     -2.09734349    -3.28796180    -3.00745666
      22
Molecule      14802 -1983.89754167   OCCCCCCO
O     -0.04870168     1.46255348     0.01016972
C      0.03760593     0.04479814     0.00179357
C     -1.37839887    -0.51466555     0.01233172
C     -1.41803360    -2.04535652     0.00460624
C     -2.84246687    -2.61118844     0.01513353
C     -2.88210195    -4.14187944     0.00739872
C     -4.29810664    -4.70134300     0.01794253
O     -4.21179893    -6.11909841     0.00958845
H      0.84469179     1.81788800     0.00328064
H      0.57325752    -0.31622729    -0.89198162
H      0.59017184    -0.32566774     0.88129752
H     -1.89732460    -0.12761505     0.89810805
H     -1.91409112    -0.11830731    -0.85923198
H     -0.88641305    -2.42309505    -0.87980604
H     -0.86976254    -2.43238312     0.87472069
H     -3.37408370    -2.23345686     0.89955087
H     -3.39074164    -2.22415505    -0.85497572
H     -2.36317921    -4.52892408    -0.87838175
H     -2.34640670    -4.53824341     0.87895812
H     -4.83375929    -4.34030398     0.91171192
H     -4.85067161    -4.33089048    -0.86156737
H     -5.10519296    -6.47443263     0.01642009
      20
Molecule      14803 -1794.81262341   OCCCOCCO
O     -0.21205519     1.40999909    -0.07050337
C     -0.05922243    -0.00037376    -0.07747612
C     -1.45061859    -0.61496522     0.00116005
C     -1.42072088    -2.13647797    -0.00234059
O     -2.74922081    -2.61188623     0.07358864
C     -2.85619987    -4.02309157     0.06092565
C     -4.34037080    -4.34740067    -0.00801454
O     -4.93346841    -3.79586720    -1.16630795
H      0.66198137     1.80767007    -0.11988958
H      0.45043205    -0.34171161    -0.99378451
H      0.54948625    -0.33961707     0.77714218
H     -1.94747622    -0.26323350     0.91140899
H     -2.04618423    -0.26131029    -0.84735525
H     -0.93444687    -2.51547046    -0.91762526
H     -0.83504716    -2.51555325     0.85267996
H     -2.34016566    -4.43675320    -0.82060051
H     -2.39969104    -4.46178021     0.96378885
H     -4.48092265    -5.43234227    -0.05414059
H     -4.82932166    -3.98149120     0.90912452
H     -4.64958704    -2.87416885    -1.18743719
      16
Molecule      14804 -1656.92432020   C#CC1CCC1C#C
C     -0.53799831    -1.09775749    -0.61305318
C     -0.30415074     0.02797717    -0.26104182
C     -0.02195396     1.37581574     0.17595275
C      0.24200656     1.65681287     1.68748252
C      1.31376775     2.69600829     1.27907376
C      1.38270529     2.04229107    -0.14329721
C      2.48114222     1.11399150    -0.31401974
C      3.40092215     0.35045193    -0.44357082
H     -0.73962411    -2.09173089    -0.92684187
H     -0.79804605     2.05564801    -0.19177809
H     -0.60907157     1.99827750     2.27934554
H      0.68703082     0.78385009     2.16900404
H      0.91011621     3.71018678     1.22241043
H      2.24421665     2.71169918     1.84659831
H      1.35484168     2.74232538    -0.98294060
H      4.20832900    -0.32799897    -0.56576148
      15
Molecule      14805 -1574.67100651   C#CC1CCC1C#N
C     -0.46694008    -1.12521202    -0.57277270
C     -0.26062241     0.01378615    -0.24906589
C      0.00250613     1.37486096     0.15668430
C      0.15528690     1.71186248     1.67347762
C      1.29052312     2.70203586     1.31513864
C      1.43606937     2.00469495    -0.07900763
C      2.52067093     1.03831547    -0.13578175
N      3.39521767     0.28279683    -0.16939079
H     -0.64151433    -2.13247572    -0.86062288
H     -0.72646619     2.05207266    -0.30019727
H     -0.72818188     2.10581715     2.17769614
H      0.52879815     0.84733299     2.22574184
H      0.93235943     3.72666330     1.19334252
H      2.17681583     2.70567063     1.94906103
H      1.50770665     2.66529874    -0.94587026
      14
Molecule      14806 -1446.33151489   C#CC1CNC1C#N
C     -0.10382019    -1.25436030    -0.09631575
C     -0.08044905    -0.05524207    -0.02643325
C     -0.05960195     1.38754471     0.05703562
C     -0.09186601     1.98631774     1.50075624
N      1.36693628     2.21103353     1.42359044
C      1.35848169     2.07451009    -0.04375678
C      2.47353420     1.32110950    -0.61501063
N      3.35788125     0.74637724    -1.08651192
H     -0.11125655    -2.31443955    -0.16091816
H     -0.78767069     1.82177224    -0.63097980
H     -0.70024135     2.89925433     1.54636608
H     -0.39817880     1.30487590     2.29757224
H      1.71185400     3.09663042     1.77535842
H      1.27245940     3.02256048    -0.59373426
      14
Molecule      14807 -1465.31555886   C#CC1COC1C#C
C     -0.29466962    -1.23576814    -0.24528482
C     -0.18790088    -0.04763197    -0.09898379
C     -0.07105065     1.37842013     0.09183193
C      0.11707191     1.92679473     1.53098499
O      1.26630582     2.70020118     1.13838567
C      1.30461850     2.09915136    -0.17798906
C      2.46885476     1.26207004    -0.40150308
C      3.43727146     0.57817863    -0.59681806
H     -0.38194445    -2.28577681    -0.37771299
H     -0.87245563     1.90084071    -0.43697704
H     -0.69209822     2.55601292     1.91494306
H      0.37012438     1.15630848     2.26770743
H      1.24311272     2.86911051    -0.95602705
H      4.29270488    -0.02838240    -0.76571247
      13
Molecule      14808 -1381.07680521   C#CC1COC1C#N
C     -0.23157059    -1.23702035    -0.25116646
C     -0.15982686    -0.04667055    -0.10558222
C     -0.06510284     1.38100648     0.08234939
C      0.08979350     1.94463710     1.52166563
O      1.22904941     2.74279186     1.12755567
C      1.30390079     2.11303978    -0.15954817
C      2.48368909     1.25500850    -0.30600012
N      3.41952165     0.58919966    -0.43034211
H     -0.28533269    -2.28985305    -0.38247949
H     -0.85529504     1.89844574    -0.46729223
H     -0.73270703     2.56273252     1.89146048
H      0.35850674     1.18822199     2.26601549
H      1.29668286     2.84586950    -0.97339023
      14
Molecule      14809 -1446.73123842   C#CC1NCC1C#N
C     -0.38801497    -1.16390027    -0.48605053
C     -0.18536056    -0.02583633    -0.15935628
C      0.05276167     1.35492216     0.21208783
N      0.29242126     1.62807269     1.64999048
C      1.32579795     2.63361399     1.33368817
C      1.44913143     2.02274203    -0.09587070
C      2.55980025     1.10465939    -0.27373388
N      3.45978826     0.39543358    -0.42454267
H     -0.55091797    -2.17567476    -0.76571321
H     -0.72922764     1.99129384    -0.22969905
H     -0.51455033     1.95766450     2.16786907
H      0.97146947     3.67221211     1.28466567
H      2.21493754     2.58382915     1.96638476
H      1.43437520     2.73580339    -0.92100188
      13
Molecule      14810 -1381.85491695   C#CC1OCC1C#N
C     -0.16478346    -1.22013695    -0.16405082
C     -0.09872439    -0.02796419    -0.03310743
C     -0.01533621     1.41214498     0.11353259
O     -0.08010508     1.86667958     1.48610121
C      1.27982732     2.33477820     1.47159059
C      1.40339862     2.07179534    -0.05203280
C      2.50820077     1.25673639    -0.51645373
N      3.40004027     0.61748148    -0.87907071
H     -0.21738091    -2.27514496    -0.27949572
H     -0.78575841     1.90141250    -0.49305780
H      1.36177649     3.38190128     1.77724930
H      1.93936986     1.71433949     2.08761216
H      1.34887340     2.98593944    -0.64587930
      14
Molecule      14811 -1490.43413539   N#CC1CCC1C#N
N     -0.64971467    -0.91880748    -0.76320598
C     -0.37128518     0.13560711    -0.38054464
C     -0.03280521     1.45658009     0.11593496
C      0.13627118     1.67072409     1.65124265
C      1.32014349     2.62517755     1.35486103
C      1.42773907     2.01960157    -0.08604986
C      2.46184245     1.00502474    -0.21159550
N      3.29817073     0.21150526    -0.29464421
H     -0.73882500     2.18196142    -0.29738227
H     -0.72757217     2.07227927     2.18129896
H      0.46490547     0.75234751     2.14101647
H      1.01437268     3.67240367     1.30791536
H      2.20646945     2.53680446     1.98179258
H      1.52849911     2.73307477    -0.90635979
      13
Molecule      14812 -1361.67170239   N#CC1CNC1C#N
N     -0.09939646    -1.22780694    -0.00868719
C     -0.06164253    -0.07341435     0.02271769
C     -0.05188193     1.37795395     0.06633457
C     -0.09322861     1.99068737     1.50230659
N      1.36764112     2.19776396     1.42935390
C      1.36120583     2.06338420    -0.03775644
C      2.48040747     1.32213816    -0.61581886
N      3.37051010     0.76116541    -1.09234150
H     -0.78749008     1.76802918    -0.63766242
H     -0.69508874     2.90837617     1.52190731
H     -0.41470860     1.32584017     2.30654563
H      1.72712319     3.07462334     1.78839986
H      1.26041847     3.01058734    -0.58681941
      12
Molecule      14813 -1295.48263111   N#CC1COC1C#N
N     -0.31197525    -1.15855176    -0.31187496
C     -0.19742109    -0.02017922    -0.15135173
C     -0.07362767     1.40761268     0.06571860
C      0.08420091     1.92373246     1.52175095
O      1.24551905     2.69987135     1.15418507
C      1.31139146     2.10906890    -0.15149537
C      2.47246145     1.23175353    -0.32368035
N      3.39588428     0.55278455    -0.46627748
H     -0.85951841     1.93178745    -0.48088391
H     -0.72778285     2.55172908     1.89596576
H      0.32522716     1.14212829     2.24889128
H      1.31571314     2.86563565    -0.94279872
      16
Molecule      14814 -1631.67020162   O=CC1CCC1C#C
O     -0.08751797    -0.06372862    -0.21994298
C     -0.03313104     1.11323391     0.02801946
C      1.23484942     1.92686221     0.01565133
C      1.09974191     3.22061037    -0.85443010
C      0.84181964     4.05109638     0.42705033
C      1.40386522     2.86561510     1.27444198
C      0.74889850     2.51210999     2.51744093
C      0.18718203     2.21843160     3.53959066
H     -0.95584968     1.69049662     0.26637763
H      2.07254968     1.26266589    -0.20055193
H      2.04758489     3.46838876    -1.33709678
H      0.31506912     3.21934536    -1.61452234
H      1.35607946     5.00854026     0.52745736
H     -0.22276818     4.20330976     0.61712822
H      2.47485952     3.00867283     1.44959271
H     -0.30267862     1.95556253     4.44441582
      15
Molecule      14815 -1548.66262155   O=CC1CCC1C#N
O      0.65573655    -0.28075284    -0.47950765
C      0.35058789     0.77144847     0.01984631
C      1.23687308     1.99150675     0.01594645
C      0.67461721     3.27633559    -0.66950718
C      1.28953962     4.12948399     0.46642268
C      1.41179091     2.83404029     1.33716102
C      0.33207343     2.68501404     2.30336576
N     -0.53082096     2.58187405     3.06658428
H     -0.64054347     0.91831593     0.50276169
H      2.21532727     1.71333161    -0.37933381
H      1.00510061     3.46467424    -1.69149266
H     -0.41903187     3.29492932    -0.64265911
H      2.28039996     4.51147746     0.21249335
H      0.68766138     4.93981237     0.87842103
H      2.36366832     2.68313033     1.85085235
      14
Molecule      14816 -1421.17842534   O=CC1CNC1C#N
O     -0.05582423    -0.08132561    -0.27068753
C     -0.00205504     1.07337372     0.06089616
C      1.26792976     1.89272666     0.02895717
C      1.10263186     3.20685253    -0.79643781
N      0.83697679     3.93469218     0.46262626
C      1.45756754     2.85487340     1.25178991
C      0.79539404     2.53812749     2.52019693
N      0.28732450     2.28329496     3.52626129
H     -0.90494831     1.63182735     0.39049914
H      2.11329153     1.25097080    -0.21310147
H      2.03605190     3.47934859    -1.30581099
H      0.28003576     3.24191046    -1.51755784
H      1.25470659     4.85283545     0.56388664
H      2.52958702     2.98947126     1.45435333
      14
Molecule      14817 -1439.87695249   O=CC1COC1C#C
O      0.10150980    -0.16073523    -0.26359044
C      0.06536790     1.00480664     0.03292237
C      1.26250512     1.92186524     0.00224144
C      1.01605784     3.26629629    -0.72671733
O      1.10007023     4.01810571     0.49836844
C      1.46068598     2.83882674     1.25673914
C      0.62677651     2.61349080     2.42517959
C     -0.04880730     2.41784171     3.39969219
H     -0.88428911     1.49795685     0.33618906
H      2.14532537     1.35942741    -0.29934638
H      1.80077080     3.54228021    -1.44013758
H      0.03669128     3.37793824    -1.20754256
H      2.51450232     2.88208198     1.56187871
H     -0.64721466     2.24711317     4.26091124
      13
Molecule      14818 -1355.29432366   O=CC1COC1C#N
O     -0.59534405     0.69978919    -0.56464594
C      0.31505527     0.79534942     0.21489449
C      1.38985669     1.85838743     0.11963882
C      1.07763858     3.07611581    -0.76450290
O      1.10249863     3.96602807     0.38381122
C      1.46084098     2.90596865     1.27854174
C      0.51530450     2.73795586     2.38767219
N     -0.21940044     2.58179891     3.26580552
H      0.43301357     0.08713610     1.06261982
H      2.34991508     1.36486774    -0.05687366
H      1.84562229     3.34422454    -1.49590155
H      0.09458070     3.04430792    -1.24108219
H      2.46540337     3.04512396     1.69620728
      14
Molecule      14819 -1422.14667245   O=CC1NCC1C#N
O     -0.34749015     0.85430039     1.21339362
C      0.12369715     0.87995184     0.10747055
C      1.41676596     1.60179584    -0.23406328
N      2.20386303     0.97694959    -1.31112387
C      2.49149483     2.28101891    -1.93959387
C      1.31854087     2.90284260    -1.11772405
C      0.07931732     3.07238895    -1.86025252
N     -0.90098426     3.21721424    -2.45559676
H     -0.34880853     0.37247903    -0.75996454
H      1.95443323     1.81745061     0.69813582
H      3.00460457     0.43079304    -1.01584005
H      3.45117069     2.73308247    -1.65803208
H      2.38902883     2.29644888    -3.02754916
H      1.54757237     3.82548268    -0.58383164
      14
Molecule      14820 -1440.83013938   O=CC1OCC1C#C
O     -0.62228924     0.87046265     0.81400343
C      0.14582214     0.79137892    -0.10701976
C      1.43292205     1.59342229    -0.19448753
O      2.40341214     0.97656170    -1.05344134
C      2.38679157     2.07622588    -1.98407326
C      1.37941316     2.87227105    -1.10684002
C      0.11475254     3.24667307    -1.70195860
C     -0.93532310     3.54399901    -2.20567867
H     -0.02310352     0.11925166    -0.97716074
H      1.81255068     1.77771070     0.81636975
H      3.37444760     2.53554274    -2.09732551
H      2.00093700     1.78176265    -2.96543251
H      1.83737179     3.73151076    -0.61155767
H     -1.86585691     3.81028529    -2.64325961
      13
Molecule      14821 -1356.28892617   O=CC1OCC1C#N
O     -0.56580733     0.86677238     0.90036493
C      0.14313350     0.78647517    -0.06546869
C      1.43889614     1.57238215    -0.20831897
O      2.36273818     0.95349042    -1.11446122
C      2.38780070     2.09437914    -1.99118317
C      1.37834803     2.86577275    -1.09472751
C      0.10508764     3.21501984    -1.70029456
N     -0.90211877     3.48416093    -2.19939041
H     -0.08634010     0.13343773    -0.93513751
H      1.86464203     1.74649158     0.78571364
H      3.38136128     2.54992603    -2.05117343
H      2.02783105     1.85476035    -2.99617399
H      1.79750700     3.74085389    -0.59628572
      15
Molecule      14822 -1524.02534478   O=CN1CCC1C#C
O      0.04351890    -0.04592326     0.36335890
C      0.06664180     1.16700512     0.32558739
N      1.14823576     1.89517650    -0.03217008
C      2.50464802     1.47742286    -0.38009480
C      2.88648478     2.97916321    -0.51064374
C      1.42884546     3.34174774    -0.05011094
C      0.62133715     4.14370809    -0.95553656
C     -0.03819736     4.81613995    -1.70205838
H     -0.80191722     1.80987324     0.57418203
H      3.00939291     0.93073706     0.42286850
H      2.56160329     0.88560581    -1.29817327
H      3.66794042     3.32842125     0.16331435
H      3.10506225     3.30287964    -1.52710761
H      1.40170710     3.78446241     0.95396852
H     -0.62554395     5.40550041    -2.36249920
      14
Molecule      14823 -1439.65230410   O=CN1CCC1C#N
O      0.05563383    -0.01294434     0.42468292
C      0.05969013     1.19446516     0.33686954
N      1.11706256     1.91359440    -0.12203458
C      2.48547927     1.48302705    -0.41915053
C      2.89611597     2.98207116    -0.48254145
C      1.42608777     3.34574399    -0.07272311
C      0.67735807     4.18658435    -1.00943536
N      0.09428267     4.85786513    -1.74740721
H     -0.79919574     1.84084117     0.60775830
H      2.93826509     0.90375556     0.39094246
H      2.57837314     0.92206799    -1.35270435
H      3.64528070     3.29884851     0.24142304
H      3.16949241     3.33745593    -1.47469645
H      1.34266571     3.78152990     0.92993177
      16
Molecule      14824 -1607.82170425   O=CC1CCC1C=O
O     -0.59267477     0.74771644     0.78631787
C     -0.03400188     1.13951092    -0.20746022
C      1.19543482     2.00349925    -0.23241546
C      0.89810522     3.45508324    -0.75150313
C      1.06354437     3.98695990     0.69853182
C      1.64697279     2.62102276     1.13046655
C      1.15795678     2.02742552     2.43402168
O      0.55053855     2.65880781     3.26087183
H     -0.42683844     0.88769991    -1.21938318
H      1.96301271     1.47277153    -0.80656281
H      1.66802749     3.80967589    -1.43943005
H     -0.07834030     3.60443998    -1.21991149
H      1.70813900     4.85789498     0.82516389
H      0.11407888     4.17971206     1.20184901
H      2.74317910     2.62371736     1.18106967
H      1.45934182     0.97377602     2.61475377
      15
Molecule      14825 -1499.39748065   O=CC1CCN1C=O
O     -0.68753128     0.92210238    -1.07497356
C      0.09744049     0.82617447    -0.16989781
C      1.34312284     1.68094096    -0.03189631
C      1.30089946     2.68741657     1.17331480
C      2.56383438     1.98135371     1.74366484
N      2.47006236     1.02755553     0.63704288
C      3.36058892     0.09066619     0.22704132
O      4.36067572    -0.21087997     0.84144504
H     -0.04546428     0.10519580     0.66813485
H      1.57743969     2.13750439    -0.99894673
H      1.42316749     3.73056643     0.88599253
H      0.41157412     2.58844685     1.79803208
H      3.48439330     2.57310983     1.72480287
H      2.45659540     1.52739361     2.73276974
H      3.05971710    -0.37711606    -0.73321680
      14
Molecule      14826 -1414.13086649   O=CC1COC1C=O
O     -0.48089063     0.54429955     0.62113806
C      0.14240581     1.00719872    -0.29976423
C      1.26009595     2.00401270    -0.17130488
C      0.96284335     3.43901518    -0.69542244
O      1.23859101     4.00466198     0.59544323
C      1.49074584     2.72412918     1.18617091
C      0.57282938     2.39713176     2.35743242
O     -0.29092783     3.13273928     2.74984137
H     -0.08676826     0.71765509    -1.35028391
H      2.16346874     1.57170154    -0.61216318
H      1.64569425     3.80803679    -1.46805337
H     -0.07293004     3.61720754    -1.00944032
H      2.52630278     2.63620193     1.55060406
H      0.81900915     1.43828448     2.86142274
      15
Molecule      14827 -1513.42482732   CN=C1OCC1C#C
C     -0.07222013     1.45005267     0.12066950
N     -0.05677188    -0.00347509     0.21181476
C     -1.09614934    -0.64569059    -0.02873861
O     -2.36866680    -0.22748134    -0.38857642
C     -2.84278381    -1.59765494    -0.50614117
C     -1.46039406    -2.13261659    -0.03572711
C     -0.72817551    -3.01155469    -0.92183195
C     -0.13789712    -3.74419481    -1.66875003
H      0.71460011     1.76968451    -0.57064150
H     -1.02870178     1.86847628    -0.21314804
H      0.17299170     1.87159250     1.10158626
H     -3.68437074    -1.78574741     0.16402861
H     -3.10288423    -1.84112357    -1.53798541
H     -1.49077922    -2.53990888     0.97972762
H      0.39661861    -4.38546546    -2.32515155
      14
Molecule      14828 -1429.55818679   CN=C1OCC1C#N
C     -0.08778083     1.43684809    -0.06978395
N     -0.15146357    -0.01554028    -0.16157136
C      0.59134877    -0.62105442    -0.95288041
O      1.54836547    -0.17771662    -1.85251597
C      1.89191825    -1.53466062    -2.24491342
C      0.78770800    -2.09724856    -1.30762311
C      1.20299084    -2.99209115    -0.24214564
N      1.55337265    -3.70805364     0.59412236
H      0.66890712     1.89326361    -0.71758985
H     -1.06907216     1.85044935    -0.32437570
H      0.11840054     1.71398948     0.96886845
H      1.73099357    -1.69535851    -3.31245227
H      2.91527602    -1.78576970    -1.96083471
H     -0.06958446    -2.51852643    -1.83832902
      16
Molecule      14829 -1566.44937745   CN=C1CCN1C=O
C      0.16976032     1.37261901    -0.41699851
N      0.02102271    -0.04600656    -0.14851485
C     -1.06891445    -0.62839259     0.02597917
C     -1.38966379    -2.09050794     0.31302176
C     -2.88913431    -1.69057282     0.33499445
N     -2.47904964    -0.29941063     0.05462382
C     -3.29174980     0.79086731    -0.09333101
O     -2.95542676     1.93016782    -0.32315950
H      0.81484448     1.80394847     0.35725431
H      0.70629595     1.48917457    -1.36581782
H     -0.77132146     1.92762369    -0.45916547
H     -1.10335696    -2.77533589    -0.48665695
H     -0.99217281    -2.45686929     1.26077393
H     -3.50190924    -2.13078490    -0.45618940
H     -3.39092451    -1.80984755     1.29893054
H     -4.35366676     0.49608644     0.02794061
      15
Molecule      14830 -1489.99487877   CN=C1OCC1C=O
C     -0.02337087     1.47335932     0.14370333
N      0.25358986     0.05497332    -0.04455165
C      0.58271706    -0.64166701     0.93659314
O      0.74813931    -0.33201725     2.27373258
C      1.11139187    -1.71423333     2.59608382
C      0.92362895    -2.11704897     1.12546245
C     -0.21923074    -3.05653322     0.80404709
O     -0.86347912    -3.64350266     1.63372201
H      0.66453241     2.05619584    -0.47817088
H     -1.03648095     1.68734256    -0.21262220
H      0.06561810     1.81246767     1.18189105
H      2.12887943    -1.76788200     2.98739882
H      0.39596785    -2.16278436     3.28657347
H      1.82042949    -2.42472585     0.57991653
H     -0.43598075    -3.15130667    -0.28034550
      19
Molecule      14831 -1799.49760911   CCC1COC1=NC
C     -0.04237602     1.58707121     0.10685448
C     -0.00462382     0.06513837    -0.06304751
C     -1.39593530    -0.56520291    -0.00083485
C     -1.50617154    -2.10661637     0.04265723
O     -2.15921231    -2.04019339     1.34574847
C     -2.05551719    -0.65546950     1.36376273
N     -2.38806135     0.17116408     2.24164237
C     -2.99195342    -0.30673330     3.47832609
H      0.96768176     2.00743281     0.09561284
H     -0.61006635     2.05855392    -0.70309982
H     -0.52252071     1.85596688     1.05144591
H      0.45700259    -0.19679537    -1.02373102
H      0.62478432    -0.38160097     0.71688527
H     -2.05415274    -0.10973787    -0.74770274
H     -2.15689661    -2.57660605    -0.69893248
H     -0.55695254    -2.64652278     0.10993927
H     -4.00346831     0.10547068     3.56688453
H     -3.05096154    -1.39857780     3.55568734
H     -2.41661170     0.07613555     4.32824365
      17
Molecule      14832 -1612.61775912   CN=C1OCC1CO
C     -0.00101932     1.22354527    -0.12044214
N      0.23270582    -0.21453587    -0.07481061
C      0.61464316    -0.74872873     0.99299447
O      0.85488860    -0.22074666     2.24723987
C      1.05645377    -1.56294154     2.80100760
C      0.85163358    -2.18354868     1.40079425
C     -0.35593030    -3.08158162     1.12167965
O     -0.57809187    -3.18265451    -0.26614836
H      0.68695845     1.67721844    -0.84209012
H     -1.01678957     1.40917373    -0.48471308
H      0.12476501     1.72276621     0.84684993
H      2.05098043    -1.65930547     3.24098971
H      0.28595683    -1.79122433     3.54250577
H      1.75326428    -2.61812708     0.96288140
H     -0.18180614    -4.09613364     1.49621183
H     -1.23600734    -2.67970367     1.65280956
H     -0.58196939    -2.27835958    -0.61591311
      18
Molecule      14833 -1669.95141678   CNC1COC1=NC
C     -0.31420084     1.37944344    -0.20189946
N      0.15940348     0.01489085     0.03259944
C      0.79408279    -0.57023149    -1.13264565
C      1.13061866    -2.07209002    -1.01248356
O      0.19718278    -2.38596685    -2.08882934
C     -0.16676973    -1.05340024    -2.20905750
N     -1.00297452    -0.50005503    -2.95520193
C     -1.78885024    -1.31502790    -3.87246150
H      0.48253735     2.08101189    -0.50623903
H     -1.06456606     1.36230840    -0.99582191
H     -0.78002315     1.76016503     0.71121569
H      0.82639486     0.01634438     0.79861966
H      1.61685241     0.03439950    -1.55241022
H      2.14745175    -2.37311959    -1.27523357
H      0.81383584    -2.52992121    -0.07229660
H     -2.85323064    -1.14733210    -3.67546694
H     -1.59775811    -0.98325960    -4.89903824
H     -1.58300495    -2.38947323    -3.80608795
      18
Molecule      14834 -1667.10126877   COC1CNC1=NC
C     -0.22381404     1.39717995    -0.33853492
O      0.18400991     0.08878253     0.03217494
C      0.75106499    -0.62499547    -1.02564115
C      1.08374535    -2.09514922    -0.64848591
N      0.28288670    -2.51755424    -1.81316132
C     -0.21490741    -1.23525606    -2.05727212
N     -1.10839716    -0.73662137    -2.79611997
C     -1.89929646    -1.65865042    -3.60131151
H      0.63439096     1.99759200    -0.67856456
H     -0.97425399     1.36945701    -1.13625590
H     -0.64844097     1.85974834     0.55527908
H      1.58559850    -0.07284295    -1.48318084
H      2.13356996    -2.39693148    -0.69193110
H      0.65259401    -2.35740985     0.32247074
H     -0.23457758    -3.38128462    -1.88425424
H     -2.68500394    -2.14043073    -3.00136347
H     -2.39631511    -1.10634356    -4.40328459
H     -1.29482083    -2.45479033    -4.06216436
      17
Molecule      14835 -1604.22607499   COC1COC1=NC
C      0.30830113     1.32825870    -0.10950306
O     -0.15257317     0.01398961     0.16673275
C      0.56197095    -0.61110586     1.18964765
C      0.16634937    -2.08291356     1.40530835
O      1.53538802    -2.50790847     1.12559737
C      1.92533816    -1.20600478     0.84237585
N      3.01104968    -0.74761746     0.42609878
C      4.11170243    -1.66104693     0.14628665
H      1.35886904     1.32613849    -0.42179500
H     -0.31590485     1.71720839    -0.91658225
H      0.20172279     1.97860767     0.77233582
H      0.57785211     0.00040715     2.10434060
H     -0.14114403    -2.37628007     2.41100478
H     -0.52970292    -2.45927959     0.65261990
H      3.85082316    -2.72029251     0.25119750
H      4.47048678    -1.48304663    -0.87291070
H      4.94428005    -1.43619478     0.82223378
      20
Molecule      14836 -1940.52534219   CCC1CCC1C#C
C      0.12994587     1.52320570     0.17555363
C      0.27744288    -0.00106660     0.14210404
C      0.59552552    -0.53231830    -1.25420756
C      2.06969520    -0.32292288    -1.71432941
C      2.37966619    -1.79880321    -1.35580438
C      0.84431382    -2.08677638    -1.34445918
C      0.30105289    -2.96396325    -0.32855242
C     -0.14097760    -3.68537547     0.52737650
H      1.04489900     2.02520080    -0.15737252
H     -0.68419361     1.85481725    -0.47870304
H     -0.09114198     1.87663543     1.18741542
H      1.06080746    -0.31314776     0.84483427
H     -0.64687782    -0.47086113     0.49811584
H     -0.16413017    -0.17307983    -1.95628214
H      2.14902976    -0.12984335    -2.78754483
H      2.64148452     0.44324985    -1.18490452
H      2.97928437    -2.38164804    -2.05802765
H      2.80988870    -1.90494226    -0.35769897
H      0.53190330    -2.44008270    -2.33322259
H     -0.53187860    -4.32654105     1.27784976
      19
Molecule      14837 -1859.09343840   CCC1CCC1C#N
C      0.13154438     1.49098900     0.20612748
C      0.21799987    -0.03530388     0.11243473
C      0.59986257    -0.51557644    -1.28695115
C      2.10552506    -0.34419798    -1.65412252
C      2.34178487    -1.84833015    -1.36011625
C      0.79878276    -2.07029809    -1.43552730
C      0.17914861    -2.95351620    -0.46270521
N     -0.30779014    -3.64533385     0.32631017
H      1.08451677     1.96622597    -0.05019581
H     -0.62897782     1.88514169    -0.47693160
H     -0.13397400     1.80712553     1.21909768
H      0.94432115    -0.41117364     0.84464098
H     -0.74578635    -0.47727975     0.39162889
H     -0.10399762    -0.10288037    -2.01595820
H      2.25439810    -0.09695112    -2.70821947
H      2.67314646     0.36676245    -1.04970637
H      2.94407081    -2.42002167    -2.06792616
H      2.72348036    -2.02448288    -0.35275579
H      0.50455537    -2.39605866    -2.43731760
      18
Molecule      14838 -1731.89287646   CCC1CNC1C#N
C      0.08038599     1.53952946    -0.14191567
C      0.02249787     0.00925282    -0.17010348
C     -1.37649661    -0.52731953     0.11820761
C     -2.38335213    -0.43450944    -1.06278751
N     -2.11079746    -1.85618079    -1.37819584
C     -1.55731172    -2.07840739    -0.02779783
C     -0.37245500    -2.93667295     0.03468678
N      0.56457457    -3.60961119     0.10713047
H      1.09082952     1.89635068    -0.36104506
H     -0.59422797     1.98253134    -0.88257284
H     -0.20508093     1.92888975     0.84171499
H      0.35658488    -0.36285606    -1.14576346
H      0.72122339    -0.39950849     0.56951124
H     -1.74465381    -0.13824524     1.07032997
H     -3.40910196    -0.22845361    -0.72825654
H     -2.13237099     0.25512859    -1.87542176
H     -2.91013992    -2.43090891    -1.61994052
H     -2.28361028    -2.45691163     0.70604291
      18
Molecule      14839 -1749.89863317   CCC1COC1C#C
C     -0.09621640     1.58222553     0.05008061
C     -0.04156660     0.05174980     0.00022916
C      0.75087915    -0.53898314     1.15842877
C      0.09206660    -0.53067649     2.55513602
O      0.14996269    -1.96936999     2.65336365
C      0.76343827    -2.09211529     1.34633963
C     -0.00785734    -2.90488889     0.41894898
C     -0.63222626    -3.58236403    -0.35368819
H      0.90841886     2.01730833     0.00424926
H     -0.67208482     1.98340301    -0.78910720
H     -0.56773938     1.93680967     0.97341795
H     -1.05693931    -0.36113202     0.00845825
H      0.40939143    -0.27290364    -0.94537508
H      1.76562019    -0.13107122     1.16398758
H      0.65849994    -0.04466002     3.35806374
H     -0.94294148    -0.16459607     2.57709895
H      1.77460273    -2.51112924     1.43580185
H     -1.18601427    -4.18492041    -1.03075137
      17
Molecule      14840 -1666.55596304   CCC1COC1C#N
C     -0.00006392     1.56576953    -0.08880501
C      0.02790624     0.03717107     0.01427556
C     -1.37048544    -0.56189702     0.06719637
C     -2.21660935    -0.56535658    -1.22690326
O     -2.39997799    -2.00095902    -1.15979105
C     -1.54577262    -2.11159131    -0.00982693
C     -0.33513919    -2.89735651    -0.27902367
N      0.62443203    -3.51006988    -0.47831767
H      1.01387740     1.97304245    -0.13094615
H     -0.52684469     1.89667846    -0.99073212
H     -0.50528130     2.01369544     0.77390346
H      0.57384203    -0.38528874    -0.83743921
H      0.58283390    -0.26420203     0.91103749
H     -1.92198763    -0.16044246     0.92162411
H     -3.17410162    -0.03613357    -1.19432023
H     -1.66973744    -0.27230353    -2.13182381
H     -2.06801223    -2.56553257     0.84075582
      18
Molecule      14841 -1753.12214931   CCC1OCC1C#C
C     -0.11539894     1.56212880    -0.15858614
C     -0.00933079     0.03643412    -0.07667405
C     -1.35339095    -0.60669335     0.21092416
O     -2.31957050    -0.37833993    -0.84403493
C     -2.43337633    -1.78053948    -1.13420295
C     -1.49393864    -2.15783950     0.04417430
C     -0.31745500    -2.94678088    -0.25132462
C      0.65487921    -3.60651904    -0.50801448
H      0.85122607     2.01122568    -0.40430841
H     -0.83438075     1.85337111    -0.92948422
H     -0.45109963     1.98946836     0.79297394
H      0.38716342    -0.36818767    -1.01440389
H      0.69152274    -0.26070999     0.71380833
H     -1.74774111    -0.24558237     1.17080306
H     -3.46468612    -2.14087130    -1.04678553
H     -2.04141312    -2.03538938    -2.12541243
H     -2.04092475    -2.60339730     0.87924695
H      1.51370735    -4.18972134    -0.73143079
      17
Molecule      14842 -1670.47099462   CCC1OCC1C#N
C      0.16149220     1.54004377     0.03732588
C      0.05455052     0.01213106     0.02888504
C      0.52606689    -0.57425731    -1.28838777
O      1.92945782    -0.32715740    -1.54505219
C      2.24288279    -1.72669913    -1.58631476
C      0.75375868    -2.11970869    -1.38574025
C      0.43230262    -2.93223906    -0.22677366
N      0.18409848    -3.57843885     0.69944051
H      1.19254236     1.85181544    -0.15091335
H     -0.47314346     1.98730813    -0.73565541
H     -0.14902305     1.94752466     1.00320102
H      0.64893221    -0.41416093     0.84479279
H     -0.98313929    -0.30351731     0.19611454
H     -0.08569513    -0.19343895    -2.11704314
H      2.67083468    -2.03170660    -2.54735112
H      2.91267710    -2.03095355    -0.77491340
H      0.29821190    -2.56427431    -2.27244209
      18
Molecule      14843 -1731.58288679   CCN1CCC1C#N
C     -0.02503011     1.54622284    -0.10075147
C      0.04163198     0.02894160     0.05244027
N     -1.28467261    -0.55429323     0.14749310
C     -2.09142481    -0.35105821     1.37034602
C     -2.61800864    -1.79812121     1.22615935
C     -1.39331277    -2.01710063     0.29239878
C     -1.57471927    -2.76565199    -0.95126796
N     -1.72255326    -3.36508597    -1.92832093
H      0.98077784     1.96685874    -0.18904793
H     -0.59796449     1.81750784    -0.99168995
H     -0.50463916     2.01137547     0.76696161
H      0.53368684    -0.41310555    -0.82216382
H      0.65878155    -0.23267524     0.93519586
H     -1.47621505    -0.22331927     2.27634505
H     -2.81588264     0.46573462     1.31442607
H     -2.65980934    -2.41705135     2.12115383
H     -3.56186781    -1.85709119     0.68464067
H     -0.54885393    -2.46196821     0.84559571
      17
Molecule      14844 -1604.39173749   CNC1CNC1C#N
C      0.18300846     1.38260765     0.26537906
N     -0.04482578    -0.02580984    -0.02916801
C      0.52631986    -0.47007345    -1.27115851
C      2.06852258    -0.73615330    -1.34755658
N      1.79909987    -2.17617663    -1.13168082
C      0.38379154    -2.01101374    -1.52180698
C     -0.57563412    -2.76282232    -0.71165196
N     -1.32784147    -3.36744669    -0.07614882
H      1.24547251     1.67907728     0.30131861
H     -0.30781909     1.99717123    -0.49797510
H     -0.26972992     1.62603027     1.23016673
H      0.27417445    -0.60924221     0.73750883
H      0.13070396     0.15175226    -2.07802470
H      2.49094331    -0.48867879    -2.33132309
H      2.68734737    -0.27706640    -0.56930301
H      2.33290391    -2.83095307    -1.69171636
H      0.17070668    -2.21426853    -2.58085102
      16
Molecule      14845 -1539.68296105   CNC1COC1C#N
C     -0.09666220     1.57419205    -0.19968449
N     -0.19353715     0.26373774     0.43180744
C     -1.36345286    -0.48287304     0.09159191
C     -1.54152668    -1.23735446    -1.26250768
O     -1.89896702    -2.45444725    -0.56164314
C     -1.51561010    -1.90756121     0.70984274
C     -0.26465674    -2.48971612     1.21350766
N      0.73521889    -2.93131849     1.58962011
H      0.82253951     2.06504332     0.13018048
H     -0.09585752     1.55229592    -1.30268975
H     -0.94038175     2.19571694     0.12057027
H      0.64738513    -0.28093476     0.27206011
H     -2.24547537     0.12255803     0.32051539
H     -2.34331696    -0.90930957    -1.93089242
H     -0.60938281    -1.35489221    -1.83116429
H     -2.29743819    -2.03006352     1.46649051
      18
Molecule      14846 -1747.50531205   COC1CCC1C#C
C      0.02094907     1.57681356     0.39268965
O      0.68403660     0.38676724     0.02814873
C      0.73304505    -0.55436235     1.05475669
C     -0.53822793    -1.36293425     1.43185816
C      0.36628480    -2.61575212     1.56645159
C      1.45965652    -1.89231115     0.70264181
C      1.42292097    -2.25164500    -0.70203819
C      1.39328498    -2.58269778    -1.85750357
H      0.50869572     2.06748248     1.25012168
H      0.06259873     2.24717601    -0.46875230
H     -1.03325240     1.39878500     0.65211068
H      1.19150618    -0.11914993     1.95802264
H     -1.11404896    -1.04787656     2.30438933
H     -1.19987925    -1.44389593     0.56531498
H      0.71490522    -2.77179930     2.59014848
H     -0.01342652    -3.55659225     1.16880051
H      2.48492925    -1.96570017     1.07666697
H      1.37102604    -2.85803842    -2.88249363
      17
Molecule      14847 -1665.97677180   COC1CCC1C#N
C     -0.33564476     1.54736190    -0.09084044
O     -0.31475516     0.30565320     0.58279938
C     -1.25399315    -0.60188988     0.10578342
C     -1.01997442    -1.32703356    -1.24944355
C     -1.50057200    -2.63852650    -0.57437181
C     -1.24550420    -1.98525645     0.82826408
C      0.04320099    -2.34358473     1.40155782
N      1.05756275    -2.66502200     1.85340460
H      0.42300695     2.17798111     0.37660786
H     -0.09878220     1.43785490    -1.15888627
H     -1.31665913     2.03889505    -0.00014261
H     -2.27025485    -0.17812898     0.14842054
H     -1.56716199    -0.97280699    -2.12464096
H      0.04904137    -1.36356776    -1.47600727
H     -2.56613279    -2.82440092    -0.72332549
H     -0.94467432    -3.55029128    -0.79018167
H     -2.02053088    -2.12929715     1.58447206
      16
Molecule      14848 -1537.98743046   COC1CNC1C#N
C     -0.46039926     1.17747062    -0.15272484
O      0.42348015     0.10704119     0.14134724
C      0.94843062    -0.52410313    -0.97892702
C      2.01289139    -1.57464422    -0.59653409
N      1.05072939    -2.66358307    -0.88334757
C      0.12401046    -1.74123669    -1.56902824
C     -1.27841285    -1.87259141    -1.17601995
N     -2.39418367    -1.95952097    -0.88671672
H      0.03934785     1.94367426    -0.76433663
H     -1.36185569     0.83392518    -0.67396922
H     -0.75152498     1.61622343     0.80335218
H      1.24215777     0.20483191    -1.74528362
H      2.89695018    -1.54537920    -1.24549636
H      2.32823061    -1.52959723     0.44970935
H      1.39057471    -3.43008165    -1.45119793
H      0.17639885    -1.75774670    -2.66644470
      16
Molecule      14849 -1555.51314242   COC1COC1C#C
C     -0.14774573     1.48895846    -0.20795577
O     -0.18696533     0.24226487     0.45463865
C     -1.30876929    -0.51609008     0.13456602
C     -1.30007323    -1.33411011    -1.17752509
O     -1.53709288    -2.55972953    -0.45251659
C     -1.37126135    -1.90535728     0.83333370
C     -0.18721119    -2.33248004     1.55806135
C      0.77388426    -2.71087068     2.17176821
H      0.74562753     2.01031077     0.14174859
H     -0.08549693     1.37372190    -1.30035645
H     -1.03435853     2.09833368     0.02629885
H     -2.23178936     0.06430959     0.27619670
H     -2.09270632    -1.13134862    -1.90566684
H     -0.32312847    -1.33265406    -1.67801285
H     -2.26172346    -2.05389871     1.45625147
H      1.62973203    -3.03767253     2.70895246
      15
Molecule      14850 -1473.29120421   COC1COC1C#N
C      0.00067394     1.23981794     0.47520092
O     -0.10667484     0.14999061    -0.42735247
C     -1.29498390    -0.55360004    -0.32796973
C     -1.41454411    -1.70272069    -1.33794048
O     -1.69076758    -2.65926692    -0.28445960
C     -1.42065826    -1.69683285     0.74802058
C     -0.19774336    -1.98396302     1.50178620
N      0.76021154    -2.19359539     2.11327923
H      0.94579785     1.73925127     0.25645996
H     -0.82633397     1.95148570     0.33633538
H      0.01195278     0.90212943     1.51947694
H     -2.16455803     0.11685252    -0.29567021
H     -2.23088103    -1.64985461    -2.06361171
H     -0.46700837    -1.91136907    -1.84637314
H     -2.25980663    -1.60971416     1.44746090
      18
Molecule      14851 -1751.54584552   OCC1CCC1C#C
O     -0.07071182     1.39495594    -0.33489311
C      0.01536764    -0.02377510    -0.33379208
C     -1.32930424    -0.55491585     0.13210245
C     -2.47495006    -0.35127371    -0.89769088
C     -2.31326680    -1.82601801    -1.35057754
C     -1.50913459    -2.10776879    -0.03864371
C     -0.34377648    -2.96722926    -0.09792945
C      0.62700937    -3.67551338    -0.16331159
H      0.77212079     1.74542917    -0.63684668
H      0.24926382    -0.40956883    -1.33892108
H      0.80764406    -0.38098509     0.34100834
H     -1.52201899    -0.17858765     1.14007793
H     -3.43768732    -0.16949934    -0.41323014
H     -2.30989847     0.42720280    -1.64445826
H     -3.21803911    -2.41855526    -1.50037233
H     -1.67957377    -1.92878041    -2.23406900
H     -2.18969102    -2.47325322     0.73758762
H      1.47987047    -4.30564315    -0.21634878
      17
Molecule      14852 -1669.93384651   OCC1CCC1C#N
O     -0.02663279     1.34857321    -0.37642554
C      0.03073927    -0.06599584    -0.28402433
C     -1.35291066    -0.53753651     0.13397725
C     -2.43572451    -0.36589449    -0.96799688
C     -2.30068642    -1.87044435    -1.32347219
C     -1.56695355    -2.08997613     0.03909353
C     -0.40508210    -2.96346661     0.06599169
N      0.52912537    -3.64581242     0.07043132
H      0.84087647     1.66861384    -0.64028433
H      0.31206700    -0.51890784    -1.24857916
H      0.77419275    -0.39603035     0.45719477
H     -1.59155563    -0.10567733     1.10853768
H     -3.41636527    -0.12332055    -0.55185535
H     -2.20067206     0.35686826    -1.75035124
H     -3.21531359    -2.44677428    -1.47093482
H     -1.63532329    -2.04760814    -2.17049301
H     -2.26950797    -2.42132299     0.80851263
      16
Molecule      14853 -1542.71194926   OCC1CNC1C#N
O     -0.01813514     1.40560682    -0.25132719
C      0.06115651    -0.01073154    -0.20283186
C     -1.33400183    -0.51260259     0.12694809
C     -2.34651922    -0.38240482    -1.03897304
N     -2.09955930    -1.80665599    -1.37792761
C     -1.53758861    -2.05439655    -0.03424404
C     -0.36486198    -2.93243076     0.00664038
N      0.56360530    -3.61909948     0.05773273
H      0.84181389     1.74617207    -0.51407596
H      0.38773087    -0.43215220    -1.16514553
H      0.77056860    -0.35147738     0.56673296
H     -1.65509109    -0.10604835     1.08664279
H     -3.36448423    -0.16745814    -0.68864538
H     -2.08485976     0.32235751    -1.83255085
H     -2.91065527    -2.36588765    -1.61711315
H     -2.26216659    -2.42806780     0.70326342
      16
Molecule      14854 -1560.64177731   OCC1COC1C#C
O     -0.10797233     1.44653205    -0.15528828
C      0.04540154     0.03495720    -0.11010466
C     -1.34335224    -0.54771835     0.06455032
C     -2.25140674    -0.46607787    -1.17692400
O     -2.20302384    -1.90005993    -1.36632149
C     -1.48625450    -2.08874154    -0.12204972
C     -0.28535606    -2.89858373    -0.25339563
C      0.70403581    -3.57569416    -0.34418819
H      0.75252380     1.83744956    -0.33197251
H      0.49697904    -0.35268915    -1.03558317
H      0.69075581    -0.27789214     0.72504278
H     -1.78599187    -0.16796010     0.98731788
H     -3.27320350    -0.11594097    -0.98857246
H     -1.83636801     0.07718538    -2.03254388
H     -2.14278393    -2.54186121     0.63396396
H      1.57502015    -4.17753375    -0.43066599
      15
Molecule      14855 -1477.03680823   OCC1COC1C#N
O     -0.09436070     1.42885277    -0.17382569
C      0.05235934     0.02312624    -0.05699750
C     -1.35078475    -0.54179605     0.05662807
C     -2.20504429    -0.51089227    -1.22702483
O     -2.28514347    -1.96046602    -1.26202079
C     -1.52557017    -2.08481441    -0.04961743
C     -0.30866277    -2.88849207    -0.21853775
N      0.65627845    -3.51399569    -0.33485300
H      0.77623222     1.81459317    -0.30853691
H      0.55827677    -0.40640058    -0.93483967
H      0.64213653    -0.25510891     0.83018334
H     -1.84451739    -0.11803457     0.93253887
H     -3.19645869    -0.05694526    -1.13382187
H     -1.70160831    -0.10928081    -2.11266797
H     -2.11954437    -2.53031872     0.75806147
      16
Molecule      14856 -1545.38388458   OCC1NCC1C#N
O     -0.04008729     1.41302244    -0.23352837
C      0.07484080     0.03554270     0.07098443
C     -1.31646647    -0.58136157     0.15461471
N     -2.08771408    -0.38439020    -1.10028785
C     -2.50833033    -1.80477919    -1.13055575
C     -1.49547121    -2.13432647     0.01195053
C     -0.32437001    -2.89658382    -0.38803688
N      0.59930813    -3.51433545    -0.70833577
H     -0.45593635     1.45180670    -1.10384394
H      0.67324116    -0.49587470    -0.68214871
H      0.59377040    -0.04073523     1.03204778
H     -1.83197926    -0.21057626     1.04910266
H     -2.85364535     0.27411175    -1.02253602
H     -3.54362369    -1.98769387    -0.82117054
H     -2.32984014    -2.30342372    -2.08688537
H     -1.94165515    -2.61273727     0.88519723
      16
Molecule      14857 -1564.77894724   OCC1OCC1C#C
O     -0.10437168     1.43450465    -0.27415080
C      0.05138773     0.03689813    -0.12597414
C     -1.27850529    -0.58398913     0.26734119
O     -2.27926194    -0.28283824    -0.73987028
C     -2.38761302    -1.66764237    -1.12430406
C     -1.47756792    -2.11692511     0.05275260
C     -0.33017521    -2.95002234    -0.23956290
C      0.61584714    -3.64864419    -0.49050159
H     -0.84727130     1.55287824    -0.87941490
H      0.42457923    -0.43296576    -1.04863505
H      0.79796572    -0.12970203     0.65751798
H     -1.59489805    -0.20836038     1.24689527
H     -3.42257573    -2.02287341    -1.09058903
H     -1.96506370    -1.86061585    -2.11661078
H     -2.06074630    -2.55567554     0.86654305
H      1.45340561    -4.26407722    -0.70882067
      15
Molecule      14858 -1481.43815965   OCC1OCC1C#N
O     -0.06004887     1.40476655    -0.26567593
C      0.06577482     0.00653435    -0.11811170
C     -1.28400758    -0.58584145     0.25303979
O     -2.26004020    -0.29039905    -0.77789782
C     -2.40835271    -1.67974870    -1.12250879
C     -1.50625386    -2.11805211     0.06396474
C     -0.35740582    -2.95468785    -0.23464174
N      0.55334488    -3.62260154    -0.48187004
H     -0.75996225     1.54576310    -0.91525129
H      0.44594644    -0.47086004    -1.03456131
H      0.79423664    -0.17543984     0.67904511
H     -1.61517971    -0.19601021     1.22145432
H     -3.44957918    -2.01101764    -1.06492467
H     -2.00173762    -1.91318325    -2.11221971
H     -2.07122738    -2.56255785     0.88524235
      20
Molecule      14859 -1914.43412598   CCC1CCC1C=O
C     -0.01025472     1.54727324     0.03063823
C     -0.08082907     0.01695060    -0.00709780
C      0.68857372    -0.57350098    -1.18393554
C      2.24183503    -0.52628852    -1.20143252
C      2.24680526    -1.94218769    -1.83160325
C      0.76121643    -2.13611637    -1.38659385
C      0.63976083    -2.92151859    -0.11004072
O     -0.22067637    -3.73394975     0.11969684
H      1.02517912     1.89568337     0.11069742
H     -0.43729919     1.98507839    -0.87852542
H     -0.56267583     1.94879830     0.88536087
H      0.30972642    -0.38746940     0.93552698
H     -1.12871767    -0.30444274    -0.06465490
H      0.30256248    -0.14273544    -2.11535416
H      2.71951800     0.27922444    -1.76358668
H      2.65548541    -0.52896489    -0.18745924
H      2.32855324    -1.91689893    -2.92045443
H      2.97425125    -2.66257564    -1.44776820
H      0.06363491    -2.55697034    -2.11338293
H      1.43204612    -2.70861614     0.64727113
      19
Molecule      14860 -1810.10377415   CCC1CCN1C=O
C      0.28069003     1.42922108     0.23558666
C      0.04976945    -0.04339851    -0.11173278
C     -1.40407901    -0.49151562     0.00954909
C     -1.66786779    -2.02116648    -0.14310159
C     -2.21832104    -2.03014508     1.30982799
N     -1.93493200    -0.59270907     1.38777170
C     -2.56005575     0.30995800     2.18166183
O     -3.23984465     0.01968608     3.14527003
H      1.33169349     1.70271290     0.10372105
H     -0.31762103     2.08813519    -0.40354796
H      0.01362347     1.63720297     1.27640691
H      0.36791792    -0.23631997    -1.14482922
H      0.66813606    -0.68128510     0.53197249
H     -2.04011942     0.13123773    -0.63338052
H     -2.39758302    -2.28467761    -0.90911887
H     -0.76239211    -2.61137342    -0.29457157
H     -3.28301799    -2.25737285     1.41840684
H     -1.65769923    -2.63117442     2.03203249
H     -2.37387664     1.35463340     1.85877299
      18
Molecule      14861 -1723.79800431   CCC1COC1C=O
C      0.02571738     1.53696389    -0.14140498
C      0.03154047     0.01231512     0.01533792
C     -1.37904869    -0.56278605     0.08692939
C     -2.23209729    -0.56300161    -1.20373488
O     -2.47316698    -1.98202230    -1.10599339
C     -1.60130168    -2.11204478     0.01634020
C     -0.36255612    -2.93951535    -0.25384534
O     -0.02955248    -3.35440900    -1.33167727
H      1.04447734     1.93055451    -0.19999503
H     -0.49972723     1.84099229    -1.05318632
H     -0.47237428     2.02094312     0.70586005
H      0.57089243    -0.44255254    -0.82473503
H      0.58524412    -0.25866071     0.92319225
H     -1.91637278    -0.12951117     0.93509794
H     -3.16370943     0.01259207    -1.17797216
H     -1.67617716    -0.31043780    -2.11611959
H     -2.10859386    -2.54015243     0.89473884
H      0.24576884    -3.13229731     0.66278121
      18
Molecule      14862 -1726.61803187   CCC1OCC1C=O
C     -0.02551691     1.47530477    -0.11499693
C      0.02582578    -0.04995210     0.02047146
C     -1.36602853    -0.65025387     0.11923369
O     -2.14519912    -0.47767629    -1.08801901
C     -2.53170869    -1.86209331    -1.08971671
C     -1.57867945    -2.20092104     0.08063521
C     -0.37963515    -3.02735164    -0.30259906
O      0.11969787    -3.86870688     0.39968714
H      0.97965949     1.89568878    -0.20905789
H     -0.60030433     1.76187161    -1.00021932
H     -0.50129259     1.93394649     0.75876751
H      0.55011545    -0.47893962    -0.84035758
H      0.58993504    -0.33697871     0.91744462
H     -1.89510436    -0.20969420     0.97771083
H     -3.59410390    -2.00003069    -0.85434829
H     -2.31270481    -2.34813966    -2.04893682
H     -2.03009431    -2.62635231     0.97712271
H      0.02797026    -2.81422373    -1.31792514
      19
Molecule      14863 -1789.78941011   CCN1CCC1C=O
C     -0.06762293     1.62912679    -0.03497047
C      0.07173083     0.11586687     0.11239876
N     -1.22320299    -0.53973254     0.13747049
C     -2.09270131    -0.38308645     1.32124056
C     -2.53680510    -1.85349591     1.14519921
C     -1.27025995    -2.00706240     0.24674458
C     -1.46867507    -2.73783718    -1.06161631
O     -1.05928763    -3.84472863    -1.29954828
H      0.91665360     2.10528297    -0.06940705
H     -0.61022350     1.87877212    -0.95122802
H     -0.61511147     2.05947553     0.81033106
H      0.63468812    -0.29111429    -0.73672334
H      0.65853804    -0.11800427     1.02282239
H     -1.52713442    -0.23116133     2.25550986
H     -2.85551882     0.39755616     1.24022595
H     -2.57924967    -2.48486097     2.03154188
H     -3.46564878    -1.95149543     0.57896358
H     -0.42803695    -2.45669521     0.79473735
H     -2.06829866    -2.15503587    -1.79889945
      18
Molecule      14864 -1723.07134835   COC1CCC1C=O
C      0.22367298     1.55457122    -0.18152205
O     -0.33726532     0.31771316    -0.56573237
C      0.58050678    -0.54670754    -1.17503422
C      1.61860525    -1.29924086    -0.29577694
C      1.27710032    -2.58833079    -1.08918948
C     -0.03224518    -1.90632885    -1.61627437
C     -1.24257344    -2.30005841    -0.80573615
O     -2.28894256    -2.65786184    -1.28188845
H      1.01566705     1.43117023     0.57183250
H      0.64792979     2.08945855    -1.04544287
H     -0.58059334     2.15575980     0.24791459
H      1.07148340    -0.05054789    -2.02678359
H      2.65337673    -0.95104575    -0.31020696
H      1.27497776    -1.35420202     0.74110949
H      1.97631049    -2.78399446    -1.90440332
H      1.14999845    -3.50814880    -0.51393670
H     -0.27294391    -2.01699711    -2.67440840
H     -1.09902717    -2.26630693     0.29771685
      17
Molecule      14865 -1596.40228693   COC1CNC1C=O
C     -0.13316987     1.40448772     0.01327997
O     -0.08148322     0.03553610     0.35308996
C     -1.29595846    -0.63589925     0.15546024
C     -1.57398891    -1.12781928    -1.29385786
N     -1.11395895    -2.47904341    -0.90086203
C     -1.16930416    -2.14251421     0.53688206
C      0.07844906    -2.52126413     1.31663022
O      0.08935592    -2.72713901     2.50226380
H      0.84802174     1.82857337     0.23641938
H     -0.35057939     1.55720795    -1.05404231
H     -0.89620802     1.93548853     0.60301502
H     -2.12005383    -0.09615359     0.63985095
H     -2.63469912    -1.05756529    -1.56875062
H     -0.97060838    -0.66282321    -2.08128111
H     -1.70350332    -3.24920552    -1.19257102
H     -2.04922894    -2.49894104     1.08684284
H      0.98909298    -2.59780859     0.68590880
      16
Molecule      14866 -1533.35264553   COC1COC1C=O
C     -0.64920434     1.09336716    -0.37054699
O      0.35065296     0.16924659     0.03848718
C      0.90159211    -0.56133325    -1.00979010
C      2.06600278    -1.46745190    -0.58213633
O      1.40838415    -2.64362605    -1.10642857
C      0.21372029    -1.91048384    -1.42469936
C     -0.96393620    -2.32223720    -0.56199705
O     -2.07519900    -1.87797643    -0.69606201
H     -0.24371743     1.81275732    -1.09734833
H     -1.51283953     0.58158480    -0.81020865
H     -0.96597113     1.63181246     0.52473560
H      1.11675825     0.08104542    -1.87394276
H      3.03326172    -1.28865590    -1.06215523
H      2.19105929    -1.50974216     0.50613106
H     -0.06279716    -1.99754616    -2.48275817
H     -0.70959446    -3.07742015     0.21432152
      18
Molecule      14867 -1725.65417732   OCC1CCC1C=O
O     -0.00183656     1.28028412    -0.23335210
C      0.06011299    -0.13920462    -0.13925906
C     -1.35486059    -0.61002734     0.16903143
C     -2.35323966    -0.35628599    -0.99914798
C     -2.27728894    -1.85714532    -1.39157350
C     -1.63387283    -2.13506247     0.00805789
C     -0.55511257    -3.17603027     0.06763497
O      0.57795014    -3.01302607     0.44883106
H      0.89080032     1.60707776    -0.37679804
H      0.41590199    -0.58127551    -1.08398963
H      0.74849347    -0.46559342     0.64875234
H     -1.65254533    -0.18892109     1.13259515
H     -3.34720029    -0.07603388    -0.64197113
H     -2.03198026     0.37156875    -1.74562794
H     -3.21260128    -2.37234823    -1.61854952
H     -1.57395940    -2.04052520    -2.20887605
H     -2.41990756    -2.45911239     0.70317411
H     -0.89047259    -4.17703235    -0.29736887
      17
Molecule      14868 -1621.30813776   OCC1CCN1C=O
O      0.14151532     1.30504724     0.33001599
C      0.09217443    -0.06826246    -0.02008256
C     -1.36303741    -0.49517033     0.01936773
C     -1.65970056    -2.00942504    -0.19172544
C     -2.34483311    -2.01968740     1.20647693
N     -1.94657074    -0.62083771     1.36180604
C     -2.31614544     0.27890282     2.30426077
O     -2.95831485    -0.00466363     3.29653075
H      1.05978253     1.55771632     0.46222699
H      0.48634694    -0.24394991    -1.03488960
H      0.67030728    -0.68807032     0.68189684
H     -1.94092622     0.16990898    -0.63466035
H     -2.30914545    -2.24117232    -1.03543493
H     -0.76142201    -2.62721376    -0.25285916
H     -3.43064683    -2.16071026     1.19586399
H     -1.91321180    -2.69315592     1.95290065
H     -1.94864902     1.29583332     2.07153745
      16
Molecule      14869 -1535.60540452   OCC1COC1C=O
O      0.20515595     1.30988177    -0.35478822
C      0.10450098    -0.10396582    -0.36109719
C     -1.29244132    -0.56974298     0.03239842
C     -2.39218153    -0.46062980    -1.04989332
O     -2.53418353    -1.89568376    -1.12707155
C     -1.59506832    -2.09492832    -0.05664845
C     -0.46595869    -3.02668611    -0.44977612
O      0.49883247    -3.23176294     0.24126908
H     -0.33120281     1.65333426    -1.07652117
H      0.38453631    -0.52324291    -1.34131689
H      0.83692193    -0.46981086     0.36384950
H     -1.56014217    -0.12137223     0.99056026
H     -3.32265151     0.02266166    -0.73084841
H     -2.08048662    -0.03260794    -2.01302841
H     -2.07448619    -2.50196607     0.84535193
H     -0.60840667    -3.50892477    -1.44331640
      16
Molecule      14870 -1537.94036725   OCC1OCC1C=O
O      0.00536721     1.31385952    -0.10680421
C      0.09185507    -0.09356018     0.01957875
C     -1.30388358    -0.64995033     0.26121006
O     -2.16558532    -0.29542983    -0.86119780
C     -2.39088829    -1.67379138    -1.20803378
C     -1.60656425    -2.15205003     0.04135164
C     -0.50380981    -3.15517069    -0.16320516
O      0.64212001    -3.01662871     0.18079111
H     -0.64185153     1.47976581    -0.80323176
H      0.53663405    -0.55390581    -0.87403941
H      0.74823839    -0.31084802     0.86567949
H     -1.70497929    -0.23066481     1.19082069
H     -3.45679044    -1.92296650    -1.23634917
H     -1.93633867    -1.94007699    -2.17167045
H     -2.27730276    -2.56736866     0.80230299
H     -0.83963956    -4.09113224    -0.66881266
      24
Molecule      14871 -2221.68095978   CCC1CCC1CC
C      0.08205578     1.73155048    -0.10129561
C     -0.31957242     0.27182089    -0.34230513
C      0.71219917    -0.49162175    -1.16492641
C      2.10759903    -0.79450161    -0.54910539
C      2.08343335    -2.17436255    -1.25787893
C      0.54337190    -2.02349408    -1.45335049
C     -0.29752782    -2.81406987    -0.44783917
C     -0.33575084    -4.31431376    -0.75814046
H      1.03863495     1.79651193     0.42853580
H      0.19241062     2.27292628    -1.04769135
H     -0.66657349     2.25836794     0.49871152
H     -0.46763733    -0.22684360     0.62370328
H     -1.29110257     0.24123750    -0.85393146
H      0.85059641     0.02718931    -2.12225790
H      2.92945648    -0.11573078    -0.79005459
H      2.05434828    -0.89272201     0.54035445
H      2.62506460    -2.15923197    -2.20769348
H      2.42784789    -3.03809498    -0.68191947
H      0.18273881    -2.25167132    -2.46301740
H      0.09220758    -2.66304736     0.56752590
H     -1.32250176    -2.42218035    -0.44079646
H     -0.77485971    -4.50028343    -1.74478692
H      0.66924826    -4.74962278    -0.75840197
H     -0.93252541    -4.85887770    -0.01959651
      22
Molecule      14872 -2032.69518802   CCC1CCC1CO
C     -0.18023866     1.71776993    -0.02177341
C     -0.12607454     0.26057608     0.45105130
C     -1.33403737    -0.54868814    -0.01137816
C     -1.51394997    -0.86465092    -1.52504613
C     -2.05945835    -2.26422843    -1.13231712
C     -1.44442300    -2.08170587     0.28452283
C     -0.12347105    -2.81285347     0.46341745
O     -0.41340598    -4.20419823     0.51791280
H      0.69785238     2.27958097     0.31162879
H     -0.21882861     1.77764406    -1.11479433
H     -1.06949741     2.22596008     0.36779491
H      0.79774698    -0.20361591     0.08252439
H     -0.06596723     0.23522882     1.54737769
H     -2.24386483    -0.06182770     0.36144396
H     -2.16768238    -0.20975247    -2.10627190
H     -0.54990988    -0.92867148    -2.04095550
H     -3.15201792    -2.28700608    -1.10524982
H     -1.70980585    -3.12757703    -1.70254235
H     -2.09343018    -2.35396566     1.12238002
H      0.55762583    -2.58804682    -0.37357044
H      0.37318930    -2.47565765     1.38724966
H      0.41761816    -4.68065188     0.60098491
      22
Molecule      14873 -2031.02162027   CCC1CCC1OC
C      0.06235695     1.53596852    -0.29849728
C      0.01979949     0.00689146    -0.22099038
C     -1.36241655    -0.52426721     0.16633399
C     -2.40957082    -0.51780042    -0.99103733
C     -2.12681808    -2.02715763    -1.23124624
C     -1.48173040    -2.07179739     0.18231371
O     -0.27215037    -2.75757924     0.36567476
C     -0.41698553    -4.15880294     0.35750906
H      1.05748112     1.89032709    -0.58524870
H     -0.65107056     1.92349027    -1.03411334
H     -0.18583025     1.98729371     0.66889549
H      0.32730241    -0.42165457    -1.18276609
H      0.75219859    -0.34962944     0.51125186
H     -1.68559737    -0.03683325     1.09244762
H     -3.42705817    -0.33680600    -0.63522375
H     -2.21233190     0.15919481    -1.82583587
H     -2.97813714    -2.68196361    -1.43105145
H     -1.36963151    -2.18224843    -2.00489259
H     -2.21898045    -2.40318969     0.93206230
H     -1.09893818    -4.50095485     1.15252567
H     -0.80089499    -4.52937298    -0.60494827
H      0.57168399    -4.59105032     0.53050691
      22
Molecule      14874 -2035.29684228   CCC1COC1CC
C     -0.05907935     1.67319959    -0.17899248
C     -0.00628655     0.18896513     0.20001873
C     -1.36925007    -0.48802790     0.08086087
C     -1.85795599    -0.80934893    -1.34980178
O     -1.82225369    -2.22740604    -1.10151700
C     -1.47459586    -2.02684460     0.29206608
C     -0.26425947    -2.84530457     0.71046647
C     -0.53011607    -4.35005916     0.59273483
H      0.92786782     2.13888483    -0.09974913
H     -0.40733359     1.80913010    -1.20896823
H     -0.74298622     2.22454483     0.47585820
H      0.72063103    -0.32400729    -0.44126795
H      0.36447799     0.08776012     1.22781272
H     -2.10098827     0.06784566     0.67524428
H     -2.86945110    -0.46133238    -1.59664932
H     -1.17865353    -0.51901556    -2.16258114
H     -2.32827784    -2.29891097     0.93279852
H      0.59519664    -2.57372722     0.08803885
H     -0.00650147    -2.58580183     1.74583205
H      0.35608538    -4.93153425     0.86370407
H     -1.34948881    -4.66034569     1.25074190
H     -0.80860951    -4.60707317    -0.43304715
      20
Molecule      14875 -1847.18079864   CCC1COC1CO
C     -0.12252659     1.67724402    -0.19277434
C     -0.02950824     0.22490610     0.28922360
C     -1.34513490    -0.52691557     0.11429961
C     -1.78402965    -0.93661058    -1.31029887
O     -1.99876845    -2.30598245    -0.90193567
C     -1.44241481    -2.04694884     0.41666647
C     -0.17743102    -2.87428085     0.59527278
O     -0.48207295    -4.24516446     0.42203251
H      0.82932927     2.20015530    -0.06133225
H     -0.38399237     1.72777233    -1.25560115
H     -0.88803866     2.23028579     0.36255416
H      0.77212337    -0.28700549    -0.25605503
H      0.25917778     0.21008422     1.34791836
H     -2.14088604     0.01796348     0.63181579
H     -2.70106924    -0.48195037    -1.70065782
H     -0.99620056    -0.85532039    -2.07241572
H     -2.16385752    -2.32675650     1.19437952
H      0.59656166    -2.54733917    -0.11630979
H      0.22463297    -2.75606260     1.60764399
H     -0.96562545    -4.29744245    -0.41242862
      20
Molecule      14876 -1846.02618122   CCC1OCC1CO
C     -0.08016693     1.62571831    -0.16332149
C     -0.05171988     0.19318874     0.38086443
C     -1.31512859    -0.56956096     0.01667344
O     -1.47646805    -0.73295027    -1.41434149
C     -1.81026239    -2.12921803    -1.25912061
C     -1.43488183    -2.10248400     0.23557393
C     -0.17555111    -2.87124004     0.59142429
O     -0.50815690    -4.25192052     0.52950534
H      0.84522183     2.15836270     0.07475196
H     -0.20146574     1.61708308    -1.25004659
H     -0.91416847     2.19401549     0.26313987
H      0.82330745    -0.33241258    -0.01706163
H      0.04724497     0.20525909     1.47441851
H     -2.18518273    -0.03639526     0.43271117
H     -2.87058780    -2.32132116    -1.46723860
H     -1.19891102    -2.77613336    -1.89858084
H     -2.23289060    -2.40484674     0.91760074
H      0.63089303    -2.62825429    -0.11737134
H      0.17169844    -2.58790555     1.59794112
H      0.29155898    -4.76245666     0.68585711
      20
Molecule      14877 -1843.25886446   CCC1OCC1OC
C     -0.26109114     1.54292067     0.23243663
C      0.00167038     0.05386661    -0.01104474
C      0.90929761    -0.53620174     1.05531191
O      0.32693765    -0.47882683     2.38540364
C      0.34375466    -1.91271241     2.52137867
C      1.02454187    -2.07629581     1.14206786
O      0.30847481    -2.75187516     0.14554692
C      0.37786589    -4.15580641     0.26410209
H      0.66711012     2.12409400     0.18978546
H     -0.94529355     1.95013539    -0.51779649
H     -0.70596316     1.69485186     1.21991798
H     -0.93945357    -0.50394963    -0.02599056
H      0.47294947    -0.10079908    -0.98951490
H      1.88182976    -0.02370024     1.04907484
H      0.92027402    -2.23629749     3.39650711
H     -0.66670069    -2.33924102     2.57124713
H      2.05640395    -2.45230039     1.19358841
H     -0.18365526    -4.58015682    -0.57122268
H      1.41807324    -4.51424513     0.21540714
H     -0.06566776    -4.51336187     1.20560193
      20
Molecule      14878 -1842.17515560   COC1CCC1CO
C      0.25452328     1.54156679    -0.14315855
O     -0.34735371     0.33895644    -0.56412578
C      0.55043253    -0.54489935    -1.18448926
C      1.58050426    -1.32242243    -0.31525508
C      1.22925442    -2.59357491    -1.13962832
C     -0.06915951    -1.89162695    -1.63408781
C     -1.31198034    -2.29059671    -0.85290684
O     -1.61873312    -3.63318477    -1.21134681
H      1.03974611     1.36933043     0.60815366
H      0.70263891     2.08753532    -0.98866424
H     -0.52795895     2.16095691     0.30199534
H      1.05416687    -0.04118529    -2.02521958
H      2.61770885    -0.97972816    -0.31914381
H      1.23517849    -1.39579261     0.71984214
H      1.93943864    -2.77250367    -1.95041950
H      1.08598833    -3.52589487    -0.59114264
H     -0.28825573    -1.98176079    -2.70146525
H     -1.13101319    -2.19993291     0.22896899
H     -2.13735974    -1.60800334    -1.10035194
H     -2.40056276    -3.90054703    -0.71987912
      20
Molecule      14879 -1836.16549742   COC1CCC1OC
C      0.04461459     1.33527323    -0.33362819
O     -0.06458974     0.07928339     0.29368684
C     -1.33905043    -0.49949763     0.15881012
C     -1.52808234    -1.25468161    -1.19397234
C     -1.00942513    -2.54759706    -0.50364424
C     -1.36739359    -1.88148975     0.85570029
O     -0.53118290    -2.02135704     1.96173628
C     -0.59797502    -3.30130409     2.54740116
H      1.05644499     1.70271487    -0.14615902
H     -0.11292722     1.27800376    -1.42153334
H     -0.67864479     2.05703613     0.07835789
H     -2.11792637     0.22047959     0.45019037
H     -2.57968368    -1.32270332    -1.48538876
H     -0.95075779    -0.87501292    -2.03878064
H     -1.48631150    -3.49604015    -0.75931248
H      0.07452328    -2.64002524    -0.60389211
H     -2.41000064    -2.12519154     1.12264865
H     -1.61850264    -3.54108637     2.88791111
H     -0.27434978    -4.09106383     1.85280015
H      0.07077242    -3.29844630     3.41138050
      18
Molecule      14880 -1655.05810704   COC1COC1CO
C     -0.11592112     1.43939885    -0.29344651
O     -0.16331566     0.24283477     0.45431007
C     -1.30844705    -0.52196492     0.20499958
C     -1.32747030    -1.41737664    -1.05854493
O     -1.52590011    -2.60113753    -0.25331847
C     -1.35411507    -1.85238177     0.98346467
C     -0.08592402    -2.30906606     1.69054548
O     -0.16072388    -3.70180701     1.93316452
H      0.79375130     1.96812407    -0.00106064
H     -0.08087476     1.24699290    -1.37622708
H     -0.98649576     2.07989465    -0.08391590
H     -2.21446227     0.08988728     0.31791634
H     -2.14798380    -1.26879843    -1.76890743
H     -0.37097789    -1.43331058    -1.59666431
H     -2.22150967    -1.99504527     1.63803815
H      0.79396069    -2.04509955     1.08787361
H      0.01190634    -1.81179296     2.66064814
H     -0.37771888    -4.10220444     1.08175784
      20
Molecule      14881 -1843.18607336   OCC1CCC1CO
O     -0.10829930     1.48699528    -0.25661428
C      0.03631354     0.10829344     0.05819957
C     -1.35531915    -0.50612350     0.03801793
C     -1.94179059    -0.64611766    -1.39711650
C     -1.55658462    -2.15091532    -1.38407213
C     -1.41422445    -2.06326985     0.15973067
C     -0.29942982    -2.83018495     0.84395824
O     -0.59785551    -4.21445302     0.71286589
H      0.76822071     1.88031512    -0.29583408
H      0.68937029    -0.39384540    -0.67391454
H      0.49552659    -0.02370322     1.05162862
H     -1.97361713     0.04457889     0.75298343
H     -3.02453774    -0.49726840    -1.41305481
H     -1.49421491    -0.00870662    -2.16272063
H     -2.28046520    -2.86615907    -1.77889868
H     -0.59319591    -2.33783540    -1.86909295
H     -2.35750025    -2.35336793     0.63459172
H      0.67126812    -2.59367351     0.37895152
H     -0.23511550    -2.53609540     1.90508704
H      0.11863831    -4.71614083     1.11236713
      18
Molecule      14882 -1657.72313976   OCC1COC1CO
O     -0.21277865     1.52621868    -0.32851775
C     -0.00667591     0.21676210     0.18333661
C     -1.33405802    -0.50697391     0.05696373
C     -1.77773355    -0.92829134    -1.35855559
O     -1.91926853    -2.31108681    -0.95424266
C     -1.43424968    -2.02001643     0.38373235
C     -0.18346293    -2.84439006     0.65563497
O     -0.48279194    -4.21775823     0.49909676
H      0.62758746     1.99356231    -0.31323307
H      0.77631956    -0.30819685    -0.38446827
H      0.31101597     0.24344769     1.23829192
H     -2.09254463     0.08175979     0.57781636
H     -2.72525461    -0.51249513    -1.71651621
H     -1.01619753    -0.80222582    -2.13863624
H     -2.19707606    -2.27870018     1.12888995
H      0.63079446    -2.53734272    -0.01901469
H      0.15902243    -2.70269974     1.68689829
H     -0.91246630    -4.29217932    -0.36270025
      18
Molecule      14883 -1833.79037408   C#CC1=CCCCC1
C      0.08904743    -1.22542052     0.00373206
C     -0.01285842    -0.02429296     0.00286743
C     -0.06423323     1.39878379     0.00096370
C     -1.23699953     2.05423782     0.02086526
C     -1.36346791     3.55194241     0.05490629
C     -0.03792521     4.24689891     0.39609237
C      1.12005554     3.60979049    -0.37969981
C      1.27075984     2.12632226    -0.01960562
H      0.15919046    -2.28463918     0.00602218
H     -2.15792928     1.47756325     0.01329421
H     -1.73438298     3.90320163    -0.92059051
H     -2.14154524     3.83480771     0.77552725
H     -0.10759075     5.31830596     0.18144171
H      0.15420740     4.15150869     1.47256531
H      0.92791488     3.70399406    -1.45645244
H      2.05847639     4.13771735    -0.18001468
H      1.74797278     2.01864926     0.96447846
H      1.93924104     1.62453276    -0.72788732
      16
Molecule      14884 -1641.25917382   C#CC1=CCCOC1
C      0.12141792    -1.20145322     0.03633720
C     -0.01201245    -0.00384323     0.01124709
C     -0.08890762     1.41402053    -0.01741572
C     -1.24915708     2.08718836    -0.00936555
C     -1.29433607     3.58851674     0.02238793
C      0.07370154     4.14871273     0.41702144
O      1.10363697     3.52992879    -0.33521535
C      1.23791893     2.15746658    -0.04258331
H      0.21715664    -2.25859620     0.05978898
H     -2.18738220     1.54087586    -0.01644947
H     -1.59323575     3.97857383    -0.96064900
H     -2.05866663     3.92977019     0.73232825
H      0.14389601     5.22007539     0.21140053
H      0.24320612     3.99575878     1.49558523
H      1.75428268     2.00774659     0.92240403
H      1.88201927     1.73564331    -0.82089097
      16
Molecule      14885 -1641.14935966   C#CC1=CCOCC1
C      0.08515606    -1.21839844    -0.00167860
C     -0.01007337    -0.01701300     0.00599137
C     -0.05702380     1.40401090     0.01605038
C     -1.21426185     2.08255452     0.01135952
C     -1.26986918     3.58179981     0.06257575
O     -0.02740830     4.18908545     0.34752277
C      1.03749545     3.61021981    -0.38805295
C      1.26286175     2.15545809     0.02432089
H      0.15064134    -2.27805235    -0.00661463
H     -2.16291657     1.55615659    -0.03129997
H     -1.68356013     3.96666142    -0.88951533
H     -1.95787231     3.90605711     0.85332265
H      0.82944227     3.66412805    -1.46949203
H      1.92012668     4.22197813    -0.18296808
H      1.71242421     2.10698354     1.02381859
H      1.96874003     1.67420147    -0.66187775
      15
Molecule      14886 -1529.69489283   C#CC1=NCCCO1
C      0.09791034    -1.17030109     0.03427890
C      0.00299120     0.02701637     0.00485701
C     -0.10252376     1.45883473    -0.02806093
N     -1.23981089     2.02426127     0.01058603
C     -1.29838558     3.48105984     0.03938001
C      0.02417377     4.13398644     0.45108045
C      1.15005327     3.45206865    -0.31332712
O      1.13192865     2.03349149    -0.09693539
H      0.17046685    -2.22969471     0.06060812
H     -1.60709302     3.83170850    -0.95541270
H     -2.10507066     3.76826984     0.72271016
H      0.02299787     5.20864593     0.24290316
H      0.18867527     4.00452903     1.52659520
H      1.05725374     3.63942283    -1.39151196
H      2.13976310     3.78319101     0.00878773
      17
Molecule      14887 -1751.21452052   N#CC1=CCCCC1
N      0.06771155    -1.17843628     0.00898827
C     -0.00618800    -0.02209246     0.00843967
C     -0.04820341     1.40729955     0.00824083
C     -1.22947641     2.04397437     0.02637342
C     -1.36474637     3.53910260     0.05775071
C     -0.04224514     4.24447247     0.39085463
C      1.12132219     3.61136864    -0.38095402
C      1.28601199     2.13098517    -0.01281409
H     -2.14440294     1.45817538     0.01754720
H     -1.74412027     3.87740110    -0.91851895
H     -2.14384619     3.81503735     0.77920059
H     -0.12066285     5.31276958     0.16657435
H      0.15073605     4.16078120     1.46786238
H      0.93108080     3.69729917    -1.45839029
H      2.05508943     4.14641809    -0.18171475
H      1.76126091     2.03069030     0.97250189
H      1.95726127     1.63019743    -0.71883282
      15
Molecule      14888 -1557.65671477   N#CC1=CCCOC1
N      0.11245938    -1.15535209     0.05764467
C      0.00768545    -0.00182254     0.02933934
C     -0.06329575     1.42218661    -0.00176490
C     -1.23479082     2.07255802     0.00065572
C     -1.29698193     3.57186639     0.02532994
C      0.06673258     4.15240926     0.40837797
O      1.10088374     3.53452219    -0.34078645
C      1.25924210     2.17166922    -0.02784091
H     -2.16497087     1.51295872    -0.00768864
H     -1.60753295     3.94492345    -0.96015053
H     -2.06465053     3.90422922     0.73504743
H      0.12338986     5.22080615     0.18712226
H      0.24242948     4.01635594     1.48761504
H      1.77022831     2.04151681     0.94227947
H      1.91246081     1.74756758    -0.79706952
      15
Molecule      14889 -1557.81672969   N#CC1=CCOCC1
N      0.06300208    -1.17091766     0.00017127
C     -0.00504675    -0.01446781     0.00968123
C     -0.04236129     1.41314948     0.02141669
C     -1.20835760     2.07314309     0.01405902
C     -1.27129190     3.57110516     0.06043834
O     -0.03261887     4.18377869     0.34120970
C      1.03770193     3.61201343    -0.39316586
C      1.27690170     2.16075733     0.02723354
H     -2.15141016     1.53722401    -0.02979387
H     -1.69114683     3.94366434    -0.89318876
H     -1.96135822     3.89060531     0.85072541
H      0.82950490     3.65857095    -1.47432181
H      1.91485549     4.23089122    -0.18940308
H      1.72501818     2.12029288     1.02724789
H      1.98469300     1.68025465    -0.65705745
      15
Molecule      14890 -1512.26644484   N#CC1=NCCCN1
N      0.14387050    -1.11132389     0.16854524
C      0.01746192     0.03563122     0.10617006
C     -0.08774490     1.48213271     0.02262801
N     -1.24996942     2.00971620     0.10039389
C     -1.30301521     3.46755520     0.02951149
C     -0.02263172     4.15780726     0.52048269
C      1.19576947     3.56728962    -0.19551141
N      1.11784254     2.11486901    -0.13855665
H     -1.51347678     3.75707295    -1.01050932
H     -2.16426448     3.80100619     0.61733826
H     -0.07086373     5.23665927     0.34749196
H      0.08149984     4.00016868     1.59963079
H      1.22623098     3.90981153    -1.23950073
H      2.12639263     3.89105543     0.28097195
H      1.95753270     1.56221902    -0.15239757
      14
Molecule      14891 -1444.17162730   N#CC1=NCCCO1
N      0.08573454    -1.12665178     0.06658359
C      0.00686320     0.02508148     0.02882362
C     -0.09353807     1.47075281    -0.01624380
N     -1.23605389     2.01503430     0.02624679
C     -1.30418303     3.47338658     0.04110373
C      0.01866287     4.13282902     0.44300605
C      1.15158330     3.45494406    -0.31541563
O      1.13570043     2.03058915    -0.09808651
H     -1.61936224     3.80573856    -0.95698734
H     -2.11027967     3.75899745     0.72440087
H      0.01199638     5.20500342     0.22467178
H      0.18379932     4.01564347     1.51958761
H      1.06597343     3.63363150    -1.39453367
H      2.13829990     3.78495084     0.01402421
      16
Molecule      14892 -1634.35468713   C#CC1CC=CCO1
C      0.02182532    -1.19532394    -0.04390663
C      0.03496290     0.00508654    -0.00791477
C      0.00367334     1.46235328     0.05809940
C     -0.69619022     1.97686042     1.33076705
C     -0.48280604     3.46184615     1.45868232
C      0.45963535     4.09247654     0.76279123
C      1.39968924     3.35537911    -0.15005258
O      1.34246606     1.94845583     0.00310366
H      0.02078858    -2.25651025    -0.08465513
H     -0.55387236     1.84272408    -0.81560028
H     -1.76526283     1.73951475     1.27753504
H     -0.30084701     1.44320696     2.20403795
H     -1.13511581     4.00971978     2.13305164
H      0.58739749     5.16965515     0.82736276
H      1.20541211     3.63887061    -1.20144633
H      2.43854356     3.63377927     0.06312518
      18
Molecule      14893 -1827.21093730   C#CC1CCC=CC1
C     -0.08966836    -1.24365019    -0.20779564
C     -0.04602664    -0.04635337    -0.10369466
C     -0.00105075     1.40949350     0.02474265
C     -0.72216508     1.88420132     1.30901179
C     -0.01942140     1.36838963     2.57087127
C      1.47409705     1.54617378     2.49427990
C      2.12538181     1.80768855     1.36183824
C      1.45496142     1.94012285     0.01895905
H     -0.12704445    -2.30013604    -0.30641586
H     -0.52254804     1.83497275    -0.84194842
H     -0.71621096     2.98082793     1.30872018
H     -1.76795879     1.56366822     1.29187533
H     -0.41340000     1.88822745     3.45294261
H     -0.25422367     0.30528759     2.72154889
H      2.03075701     1.44294041     3.42276415
H      3.20506696     1.93654410     1.37744376
H      2.03517118     1.41032174    -0.74483446
H      1.44602815     2.99551840    -0.28950090
      15
Molecule      14894 -1527.05056793   C#CC1CCN=CO1
C     -0.10240418    -1.25296200    -0.15347574
C     -0.04104068    -0.05602825    -0.07060741
C      0.00834309     1.40195086     0.04027460
C     -0.69132686     1.92144318     1.30506267
C      0.12999815     1.51316155     2.52982142
N      1.55206573     1.80963704     2.38057233
C      2.00835513     1.95624271     1.21313151
O      1.37803795     1.85785714     0.00997190
H     -0.14997303    -2.31120515    -0.23419687
H     -0.44440917     1.84253352    -0.85355018
H     -0.74613061     3.01318183     1.23605969
H     -1.71247858     1.53322796     1.35012900
H     -0.23335579     2.03044105     3.42372892
H      0.01598803     0.43902815     2.72315581
H      3.05355091     2.21105933     1.04737411
      15
Molecule      14895 -1526.78952399   C#CC1COC=NC1
C     -0.04920963    -1.25223604    -0.11710331
C     -0.03073430    -0.05242750    -0.05168636
C     -0.00522377     1.40453478     0.03047043
C     -0.70164869     1.91386016     1.30351867
O      0.03815029     1.57136962     2.47739757
C      1.38763248     1.65113982     2.36609398
N      2.09764315     1.84998710     1.34052448
C      1.43834722     1.96771660     0.04746066
H     -0.06389495    -2.31233731    -0.17791624
H     -0.54139737     1.81669878    -0.83366166
H     -0.79966438     3.00582694     1.25262555
H     -1.69196272     1.47414680     1.43122682
H      1.84496409     1.50506122     3.34263010
H      2.04948972     1.44859208    -0.69664820
H      1.41734202     3.02548342    -0.24504464
      16
Molecule      14896 -1617.54308095   N#CC1CC=CCN1
N     -0.00118711    -1.16197808    -0.01868023
C      0.00320711    -0.00680065    -0.01701659
C     -0.00819022     1.46103880     0.02975432
C     -0.73327459     1.96977517     1.29862498
C     -0.51655850     3.45353927     1.45304194
C      0.41859114     4.11886905     0.77763796
C      1.37383555     3.43964690    -0.17280947
N      1.35813664     1.97435169    -0.10983857
H     -0.56887519     1.81163232    -0.84711950
H     -1.80382186     1.74170052     1.23109901
H     -0.36497979     1.42604012     2.17935174
H     -1.17326777     3.97613246     2.14316459
H      0.51656027     5.19615546     0.88699437
H      1.15470928     3.75181603    -1.20563335
H      2.40106377     3.76912625     0.02090693
H      1.90295549     1.66580927     0.69005559
      15
Molecule      14897 -1551.13124380   N#CC1CC=CCO1
N     -0.01265430    -1.14438294    -0.07403002
C      0.01222520     0.00902809    -0.02741121
C     -0.01341213     1.47586174     0.04758776
C     -0.70666303     1.97199429     1.32933041
C     -0.48146789     3.45516100     1.46160535
C      0.46550844     4.08223466     0.76874942
C      1.40191453     3.34838653    -0.14903302
O      1.32462332     1.93618772    -0.01541591
H     -0.58087238     1.84248820    -0.82420008
H     -1.77681788     1.74067125     1.27860925
H     -0.30814269     1.43107359     2.19631186
H     -1.13060328     4.00263580     2.13841764
H      0.60009892     5.15785368     0.83940221
H      1.21921918     3.64427120    -1.19777317
H      2.44321478     3.60466932     0.07554760
      17
Molecule      14898 -1745.88257257   N#CC1CCC=CC1
N     -0.09648447    -1.17685575    -0.22018880
C     -0.04984115    -0.02643635    -0.11577636
C     -0.00536662     1.43400313     0.01812917
C     -0.72849965     1.88618689     1.30844858
C     -0.02530666     1.35185309     2.56249437
C      1.47030829     1.50942670     2.48161101
C      2.12373873     1.78487971     1.35382550
C      1.45443088     1.94965831     0.01410449
H     -0.52993860     1.84494556    -0.85186719
H     -0.71852963     2.98197707     1.31717658
H     -1.77508859     1.56983817     1.28543404
H     -0.40862184     1.87375131     3.44750961
H     -0.27496348     0.29203793     2.71269903
H      2.02772518     1.37884258     3.40567159
H      3.20463289     1.89760238     1.36805506
H      2.02858776     1.43121203    -0.76170693
H      1.44562452     3.00911193    -0.27713201
      14
Molecule      14899 -1442.76663360   N#CC1CCN=CO1
N     -0.13851139    -1.19692028    -0.16342933
C     -0.06181310    -0.04754503    -0.07784871
C      0.00413968     1.42184494     0.03845614
C     -0.69724175     1.92225702     1.30875488
C      0.12533917     1.50142031     2.52919838
N      1.54993453     1.78093890     2.37398658
C      2.00973976     1.93026248     1.21102768
O      1.37026342     1.84614093     0.00257114
H     -0.45649650     1.84797040    -0.85745983
H     -0.74960221     3.01393245     1.24577420
H     -1.71933908     1.53622010     1.34889636
H     -0.22800683     2.02398442     3.42339696
H      0.00097455     0.42929227     2.72711047
H      3.05629161     2.17052388     1.03855599
      14
Molecule      14900 -1443.95011646   N#CC1COC=NC1
N     -0.05900336    -1.20273495    -0.12602233
C     -0.03284151    -0.04996262    -0.05042724
C     -0.00540981     1.41188579     0.03272097
C     -0.70261044     1.90974421     1.30993875
O      0.03856634     1.55818857     2.47629153
C      1.38922055     1.64938360     2.36849641
N      2.09629651     1.85192550     1.34172766
C      1.44344719     1.96264860     0.04795191
H     -0.54456186     1.80361256    -0.83720892
H     -0.79617478     3.00149779     1.25734168
H     -1.69494095     1.47406508     1.43516280
H      1.84659501     1.50564988     3.34464427
H      2.05400956     1.43651199    -0.69179121
H      1.42198496     3.01670488    -0.25509708
      18
Molecule      14901 -1826.96056102   C#CC1CCCC=C1
C     -0.01952230    -1.23138077    -0.04957452
C     -0.00882303    -0.02960220    -0.01788942
C      0.00651332     1.43208629     0.03301761
C     -0.76662856     1.96424598     1.26278890
C     -0.54497301     3.47065229     1.43101692
C      0.93936626     3.78643250     1.66550480
C      1.83520483     3.00419201     0.74099975
C      1.42915763     1.96904364     0.00887088
H     -0.03038821    -2.29246403    -0.08285481
H     -0.50711127     1.79380007    -0.87269260
H     -1.83004351     1.73050479     1.15423004
H     -0.41174669     1.43361326     2.15391864
H     -0.88748352     3.98891857     0.52595912
H     -1.15036101     3.85283433     2.25952793
H      1.12443236     4.86047558     1.53819191
H      1.21385432     3.56589840     2.70799544
H      2.87451637     3.31952941     0.67993685
H      2.12252063     1.45249403    -0.64840728
      15
Molecule      14902 -1526.46886665   C#CC1CCOC=N1
C     -0.04646851    -1.20962052    -0.05222691
C      0.01751609    -0.01078675    -0.01508392
C      0.04593617     1.45068683     0.05727486
C     -0.72159248     1.96266407     1.29319699
C     -0.47859876     3.45857701     1.42762861
O      0.92613671     3.75551591     1.46785670
C      1.71976824     2.96171688     0.71270375
N      1.43521660     1.93415022     0.03189801
H     -0.08657210    -2.26978318    -0.09762683
H     -0.44910979     1.83689732    -0.84636034
H     -1.79205548     1.75655466     1.20458800
H     -0.35414745     1.44332255     2.18387810
H     -0.92030758     4.00508443     0.58425952
H     -0.89519621     3.86167206     2.35331892
H      2.74435879     3.32785019     0.74982964
      16
Molecule      14903 -1634.71236753   C#CC1COCC=C1
C     -0.05661294    -1.21633575    -0.05532907
C     -0.01980267    -0.01509875    -0.03188939
C      0.01682129     1.44305392     0.02549410
C     -0.69621869     1.96337315     1.29520404
O     -0.52839028     3.35950805     1.42191547
C      0.81664600     3.72999450     1.65975083
C      1.79376406     3.00947198     0.77375350
C      1.43765624     1.98019128     0.01142173
H     -0.08857695    -2.27708802    -0.08678101
H     -0.52249188     1.83706759    -0.84897490
H     -1.77148220     1.77905508     1.23905282
H     -0.29690109     1.43214213     2.17280909
H      0.86808698     4.81166712     1.48710845
H      1.08247390     3.56451228     2.72037012
H      2.81904940     3.36979554     0.78503451
H      2.15181476     1.47855692    -0.63353684
      16
Molecule      14904 -1633.11723846   C#CC1OCCC=C1
C      0.00215443    -1.20212600     0.00546459
C     -0.01641973    -0.00193130     0.03809917
C     -0.01156984     1.46196508     0.02991656
O     -0.72793201     1.91476222     1.17137361
C     -0.56304563     3.30618635     1.40057690
C      0.88463735     3.63734987     1.76602473
C      1.81567130     2.97677397     0.78488444
C      1.40641581     2.00175423    -0.02064240
H      0.01197998    -2.26394147    -0.01146755
H     -0.54194927     1.79455767    -0.88397403
H     -0.86121791     3.87767913     0.50610154
H     -1.25351367     3.55939291     2.20929616
H      1.03007349     4.72502488     1.76036647
H      1.10589349     3.30078409     2.78781012
H      2.84400149     3.32536946     0.73928134
H      2.06404645     1.54208383    -0.75134123
      17
Molecule      14905 -1745.43202077   N#CC1CCCC=C1
N     -0.02688593    -1.17915962    -0.06012950
C     -0.01220140    -0.02399048    -0.02408366
C      0.00460986     1.44232274     0.02573525
C     -0.77319699     1.96117597     1.25813127
C     -0.54394188     3.46560050     1.43324494
C      0.94135598     3.77412682     1.66926207
C      1.83549072     2.99672271     0.74025759
C      1.43134792     1.96624848     0.00113143
H     -0.51127783     1.78432255    -0.88463015
H     -1.83662968     1.73284975     1.14290054
H     -0.42285413     1.42454890     2.14696209
H     -0.88620952     3.99036243     0.53215552
H     -1.14787164     3.84213108     2.26468802
H      1.13024551     4.84785816     1.54896118
H      1.21717079     3.54478429     2.70914628
H      2.87474019     3.31093842     0.67896109
H      2.12185340     1.45288922    -0.66079375
      14
Molecule      14906 -1443.94572389   N#CC1CCOC=N1
N     -0.08596342    -1.15112463    -0.09375329
C     -0.01024827     0.00007545    -0.04270350
C      0.02902173     1.46875218     0.04339867
C     -0.73740033     1.96254076     1.28655665
C     -0.47240749     3.45388692     1.43670556
O      0.93722467     3.73055156     1.47525715
C      1.72016971     2.93824978     0.71476416
N      1.42110526     1.92202436     0.02000545
H     -0.46872038     1.84606016    -0.86120194
H     -1.81010084     1.77229656     1.19365538
H     -0.37679686     1.42822424     2.17076445
H     -0.90878617     4.01689996     0.60209938
H     -0.87970244     3.84917669     2.36916884
H      2.75038403     3.28602143     0.75458712
      15
Molecule      14907 -1552.32476681   N#CC1COCC=C1
N     -0.06783637    -1.16755988    -0.05782469
C     -0.02885712    -0.01284480    -0.02799066
C      0.01148877     1.44964472     0.02754250
C     -0.70382890     1.96503342     1.30070639
O     -0.52617598     3.35696831     1.42073029
C      0.82129800     3.72178462     1.66161509
C      1.79477722     2.99829192     0.77518217
C      1.43776936     1.97115354     0.01102080
H     -0.53065373     1.82444627    -0.85177311
H     -1.77934272     1.78523706     1.24129929
H     -0.30757154     1.43155232     2.17785158
H      0.87683331     4.80268822     1.48967558
H      1.08483697     3.55289055     2.72139406
H      2.82113501     3.35446036     0.78403153
H      2.14799823     1.46818996    -0.63638430
      16
Molecule      14908 -1616.46941224   N#CC1NCCC=C1
N     -0.06740349    -1.14987573    -0.12105547
C     -0.04333203     0.00358060    -0.06394885
C     -0.02861240     1.47765047    -0.03119937
N     -0.73483589     1.94060898     1.16177968
C     -0.56465078     3.37576900     1.38654765
C      0.89936834     3.65827623     1.73160779
C      1.81144593     2.96432466     0.75736340
C      1.39879278     1.99172647    -0.04947248
H     -0.51510526     1.80535413    -0.97289511
H     -1.71622992     1.69813705     1.09280797
H     -0.85098710     3.98126379     0.50679731
H     -1.22024285     3.66873255     2.21131838
H      1.08504683     4.73891388     1.71754358
H      1.11904450     3.31774585     2.75202253
H      2.84782300     3.28894416     0.71493546
H      2.06426124     1.51903763    -0.76374099
      15
Molecule      14909 -1549.98290147   N#CC1OCCC=C1
N      0.00519879    -1.14422263    -0.04033391
C     -0.01725215     0.00954047    -0.00349604
C     -0.01619533     1.48408317    -0.01028766
O     -0.74169429     1.90963918     1.12546520
C     -0.56128174     3.29459941     1.40323338
C      0.88843667     3.59451928     1.78237880
C      1.81587605     2.96066604     0.78116550
C      1.40557090     2.01048188    -0.05266456
H     -0.54157569     1.79516200    -0.93327630
H     -0.85320249     3.89605753     0.52780024
H     -1.25206550     3.52177282     2.21827394
H      1.04565941     4.67954965     1.81594827
H      1.10484299     3.21851678     2.79101354
H      2.84428047     3.30857525     0.74196888
H      2.05815833     1.56934989    -0.79875335
      20
Molecule      14910 -1961.76653772   C#CC1CCCCC1
C      0.00830846    -1.22983791    -0.02163867
C     -0.00366214    -0.02731165    -0.00938721
C     -0.00511398     1.43151601     0.02989331
C     -0.75844079     1.96626621     1.27151762
C     -0.75692700     3.50038797     1.30922090
C      0.66842484     4.06710957     1.24788851
C      1.42590955     3.53724470     0.02231506
C      1.43214004     2.00325201    -0.01988946
H      0.01452781    -2.29121703    -0.04161354
H     -0.53735962     1.79496355    -0.86253476
H     -1.78238790     1.57901467     1.27361554
H     -0.27069047     1.57009206     2.17133460
H     -1.33611110     3.88358371     0.45741284
H     -1.26829350     3.84970051     2.21322236
H      0.64142326     5.16244921     1.23346595
H      1.21074797     3.78033041     2.15955197
H      0.95135871     3.92218396    -0.89119139
H      2.45538735     3.91259486     0.01788549
H      1.99318678     1.60836592     0.83673875
H      1.93914966     1.64182150    -0.92030146
      18
Molecule      14911 -1768.97931359   C#CC1CCCCO1
C      0.01957384    -1.19941655    -0.04244566
C      0.03773608     0.00107708    -0.01099560
C      0.01050951     1.45952891     0.04775411
C     -0.75076062     1.97515373     1.28553352
C     -0.69488005     3.50799252     1.33836353
C      0.75689919     3.99141848     1.21928921
C      1.42041712     3.35375938    -0.00225404
O      1.35372088     1.93552167     0.03956918
H      0.01524025    -2.26070940    -0.07801843
H     -0.50515669     1.83662222    -0.85525974
H     -1.78390240     1.61469950     1.25140393
H     -0.28033896     1.54371617     2.17610920
H     -1.28500261     3.92135917     0.50872068
H     -1.15450790     3.87366914     2.26237253
H      0.80339429     5.08334535     1.13794343
H      1.31952838     3.70500373     2.11610556
H      0.94111526     3.72494989    -0.92553848
H      2.48467814     3.59955639    -0.05586966
      18
Molecule      14912 -1770.39874001   C#CC1CCCOC1
C      0.05099470    -1.21473969    -0.02597376
C      0.00181835    -0.01334725    -0.01126834
C     -0.02575074     1.44252252     0.03073379
C     -0.77370524     1.98189763     1.27293255
C     -0.66843639     3.51134919     1.33127714
C      0.79262524     3.94786555     1.21254938
O      1.39608082     3.43373105     0.03523399
C      1.40834499     2.02229957     0.00933396
H      0.08507406    -2.27569381    -0.05028583
H     -0.53535978     1.81663582    -0.86792869
H     -1.81795151     1.65623925     1.25227498
H     -0.32115495     1.54121134     2.17036960
H     -1.23913944     3.95703741     0.50736416
H     -1.09504199     3.89150722     2.26636180
H      0.88097652     5.03605947     1.14878922
H      1.35731155     3.61253300     2.10020583
H      1.97101040     1.61962956     0.86832832
H      1.92733353     1.72846678    -0.90630419
      18
Molecule      14913 -1770.10192803   C#CC1CCOCC1
C      0.01040867    -1.23133173    -0.01828788
C     -0.00172380    -0.02909902    -0.00466010
C     -0.00291004     1.42863473     0.03452186
C     -0.73524927     1.97738015     1.28130806
C     -0.64139514     3.50409217     1.31666908
O      0.70145341     3.95470675     1.28796710
C      1.37669635     3.53801771     0.11428262
C      1.42810424     2.01375024    -0.00766122
H      0.01620151    -2.29286768    -0.03835298
H     -0.53880288     1.79477287    -0.85456441
H     -1.78418208     1.66337347     1.27650753
H     -0.27014905     1.56229618     2.18217068
H     -1.20127732     3.93221342     0.46588530
H     -1.07863188     3.90069550     2.23748469
H      0.88439144     3.96728603    -0.77675829
H      2.38448827     3.95890052     0.17415645
H      2.00924182     1.60058636     0.82404785
H      1.93064519     1.72583696    -0.93687816
      16
Molecule      14914 -1580.99504694   C#CC1CCOCO1
C      0.03156868    -1.19712170    -0.03773172
C      0.04482960     0.00317023    -0.00601001
C      0.01294101     1.45900816     0.05195484
C     -0.72743367     1.98898699     1.29577926
C     -0.57823180     3.51161507     1.34168552
O      0.79080934     3.88238681     1.25086504
C      1.37593975     3.35799904     0.09117800
O      1.35486716     1.95294211     0.05058627
H      0.03209022    -2.25865092    -0.07224366
H     -0.50200381     1.83915755    -0.84931448
H     -1.78268623     1.70055155     1.25978611
H     -0.27585592     1.54250775     2.18621393
H     -1.14625636     3.97251269     0.51498322
H     -0.95377254     3.92389058     2.28138517
H      0.86349295     3.76320889    -0.80389342
H      2.42563245     3.65627714     0.09450464
      17
Molecule      14915 -1642.06991605   C#CC1COCCN1
C      0.00752573    -1.19681083     0.03984900
C      0.00951306     0.00396876    -0.00772325
C     -0.00081822     1.46207214     0.00350613
C     -0.73316777     1.99102369     1.25943863
O     -0.70938847     3.40384554     1.29616055
C      0.61672153     3.91185022     1.31149347
C      1.38316530     3.45379624     0.06982912
N      1.36848802     1.99785985    -0.10539920
H      0.00489443    -2.25862291     0.05950162
H     -0.55447555     1.82884309    -0.87278788
H     -1.78472743     1.69116247     1.25293301
H     -0.25288517     1.56701117     2.15770761
H      0.53011520     5.00223400     1.35176579
H      1.14038855     3.57200664     2.22270580
H      0.92271190     3.90644949    -0.81783954
H      2.42375301     3.79267163     0.11107185
H      1.94490972     1.55742186     0.60733835
      16
Molecule      14916 -1576.28370585   C#CC1COCCO1
C     -0.00171835    -1.18830953    -0.01622530
C      0.03278393     0.01214702    -0.01198999
C      0.01941034     1.46787318     0.02932201
C     -0.70625076     1.98978059     1.28366329
O     -0.66631321     3.40299773     1.32276111
C      0.67146702     3.87970290     1.30450096
C      1.39579925     3.37036165     0.06470816
O      1.36265826     1.95026248     0.01388469
H     -0.02147028    -2.25006413    -0.03189784
H     -0.51410442     1.85824550    -0.85479727
H     -1.75897783     1.69677404     1.26710609
H     -0.22551028     1.55574299     2.17411224
H      0.61820896     4.97242413     1.30884488
H      1.20686507     3.54638398     2.20822075
H      0.92493853     3.79488257    -0.83699635
H      2.45172679     3.65578665     0.07750174
      16
Molecule      14917 -1582.53934775   C#CC1COCOC1
C      0.01837406    -1.19828008    -0.00415789
C     -0.00458833     0.00376684    -0.00889111
C     -0.01173062     1.45753834     0.01986259
C     -0.72232648     2.00480538     1.27946064
O     -0.62915381     3.41792375     1.31795314
C      0.70812695     3.84234361     1.29166888
O      1.37534075     3.45137531     0.12072680
C      1.42030549     2.04056696    -0.00034470
H      0.03014370    -2.26014469    -0.01404508
H     -0.54213796     1.84812938    -0.85720841
H     -1.78455822     1.75236564     1.27418912
H     -0.26269899     1.56092863     2.17758807
H      0.69910766     4.93339998     1.30704996
H      1.24338817     3.44691053     2.17680655
H      2.00408147     1.59872572     0.82361012
H      1.92512975     1.81428901    -0.94164332
      16
Molecule      14918 -1579.59193577   C#CC1OCCCO1
C     -0.00404431    -1.17471412    -0.04187630
C      0.02233058     0.02177931     0.03677238
C      0.02778228     1.48156695     0.08737073
O     -0.65381047     1.89873040     1.24791372
C     -0.71652073     3.31992547     1.32221150
C      0.69042557     3.91962744     1.28101970
C      1.42263964     3.35562592     0.06175708
O      1.36249822     1.93238032     0.05985161
H     -0.02068524    -2.23518979    -0.10015315
H     -0.50102760     1.88985736    -0.79853083
H     -1.31995696     3.70992952     0.48450226
H     -1.23778461     3.55402886     2.25333236
H      0.64227524     5.01304725     1.23027367
H      1.23123111     3.64049808     2.19093181
H      0.97256399     3.74818679    -0.86631789
H      2.48360115     3.61613667     0.06058336
      19
Molecule      14919 -1880.45323321   N#CC1CCCCC1
N      0.00163925    -1.17935456    -0.03282738
C     -0.00656749    -0.02348922    -0.01283882
C     -0.00736320     1.43974722     0.02761836
C     -0.76302206     1.96234118     1.27240066
C     -0.75650029     3.49631647     1.31049484
C      0.67019134     4.05960800     1.24960441
C      1.42612444     3.53297466     0.02173036
C      1.43410261     1.99924278    -0.02498731
H     -0.54227907     1.78508142    -0.86842248
H     -1.78734777     1.57727084     1.27098521
H     -0.27571596     1.56344132     2.17064136
H     -1.33673133     3.88156462     0.46061007
H     -1.26640078     3.84200521     2.21598944
H      0.64435015     5.15449459     1.23698098
H      1.21268808     3.77049205     2.16014857
H      0.95255355     3.92003595    -0.89112454
H      2.45634750     3.90451820     0.01784239
H      1.99527984     1.60149447     0.82959866
H      1.93677110     1.63986466    -0.92814599
      18
Molecule      14920 -1751.89662332   N#CC1CCCCN1
N      0.02233037    -1.16337970    -0.00668138
C      0.01701767    -0.00813845    -0.01049247
C     -0.00437684     1.45974801     0.02961856
C     -0.77455603     1.96693368     1.27350424
C     -0.74348400     3.50133124     1.31571881
C      0.69598820     4.02712316     1.22041371
C      1.40508136     3.43819365    -0.00923348
N      1.36582405     1.97301820    -0.07990942
H     -0.54303845     1.79980774    -0.86719934
H     -1.80362959     1.59298836     1.25268983
H     -0.29901707     1.55219860     2.17097295
H     -1.33096864     3.89697184     0.47556155
H     -1.22844514     3.85884392     2.22973051
H      0.70392528     5.12196395     1.17046988
H      1.25131380     3.74661199     2.12590603
H      0.93343417     3.82476628    -0.92351531
H      2.45447410     3.74662169    -0.04283216
H      1.92806415     1.57670599     0.66857008
      17
Molecule      14921 -1686.02883688   N#CC1CCCCO1
N     -0.01223895    -1.14801488    -0.06490323
C      0.01558182     0.00567750    -0.02646641
C     -0.00680885     1.47385114     0.03701598
C     -0.76637865     1.97397613     1.28069421
C     -0.69422963     3.50618901     1.34119051
C      0.76272523     3.97578289     1.22527383
C      1.42021132     3.34714861    -0.00310325
O      1.33542247     1.92492952     0.02299682
H     -0.53022647     1.83463439    -0.86688048
H     -1.80221485     1.62238284     1.24224332
H     -0.29863561     1.53286253     2.16751126
H     -1.28213525     3.93029436     0.51575229
H     -1.14904212     3.86735247     2.26865088
H      0.81895521     5.06750454     1.15380085
H      1.32322596     3.67615690     2.11878375
H      0.94757488     3.72951380    -0.92412576
H      2.48782408     3.57483369    -0.05278217
      17
Molecule      14922 -1688.26402561   N#CC1CCCOC1
N      0.05794795    -1.16746665    -0.03242571
C      0.01453892    -0.01246703    -0.01120496
C     -0.01669035     1.44747254     0.03033669
C     -0.77108781     1.97303423     1.27430928
C     -0.66974511     3.50288238     1.33258018
C      0.78911067     3.94569055     1.21376614
O      1.39188239     3.43351584     0.03288108
C      1.42002302     2.02613293     0.00855103
H     -0.52821317     1.80166813    -0.87346634
H     -1.81385308     1.64447149     1.24921671
H     -0.31821045     1.53254417     2.17107757
H     -1.24395764     3.94665144     0.51042881
H     -1.09769510     3.87703588     2.26882279
H      0.87248558     5.03359518     1.14823187
H      1.35831923     3.61249612     2.09845943
H      1.98253264     1.62614225     0.86829568
H      1.93935015     1.73372769    -0.90709533
      17
Molecule      14923 -1688.20190217   N#CC1CCOCC1
N      0.00076671    -1.18139378    -0.03405830
C     -0.00511367    -0.02574384    -0.01120999
C     -0.00503366     1.43655666     0.03029291
C     -0.74131776     1.97270932     1.27961230
C     -0.64134089     3.49970141     1.31690732
O      0.70314357     3.94281674     1.29172673
C      1.37739753     3.53375623     0.11585537
C      1.43038316     2.00934081    -0.01239263
H     -0.54231962     1.78529571    -0.86293842
H     -1.79055092     1.66139768     1.27007211
H     -0.27785352     1.55444637     2.17926456
H     -1.19896288     3.93130814     0.46691816
H     -1.07885827     3.89251754     2.23859434
H      0.88568517     3.96645857    -0.77335586
H      2.38605895     3.95098623     0.17711965
H      2.01025082     1.59308314     0.81803103
H      1.93011309     1.72414904    -0.94342938
      15
Molecule      14924 -1497.22755290   N#CC1CCOCO1
N     -0.00478477    -1.14707946    -0.06529969
C      0.02124557     0.00645254    -0.02490812
C     -0.00398847     1.47231089     0.03934618
C     -0.74230389     1.98577558     1.29011787
C     -0.57464692     3.50686913     1.34628364
O      0.79992102     3.85821806     1.25984979
C      1.37794107     3.34985165     0.09371533
O      1.33719433     1.93971124     0.03162329
H     -0.52722764     1.83696187    -0.86226268
H     -1.79989588     1.70765150     1.25011923
H     -0.29386986     1.52846719     2.17628795
H     -1.13592684     3.98152645     0.52343098
H     -0.94529786     3.91356609     2.28966384
H      0.87204755     3.76993951    -0.79711501
H      2.43242076     3.62800489     0.10056333
      17
Molecule      14925 -1624.45949031   N#CC1CNCCN1
N      0.00431545    -1.16410644     0.01365949
C      0.01774445    -0.00902508    -0.01617779
C      0.00460840     1.45666135     0.01083927
C     -0.76482062     1.97978031     1.25819049
N     -0.72095110     3.43189973     1.36701042
C      0.64468310     3.95758111     1.27389115
C      1.40335037     3.43896036     0.04305953
N      1.37594184     1.97575441    -0.07978726
H     -0.53071389     1.80151128    -0.88612999
H     -1.80716660     1.64701996     1.23063716
H     -0.30391789     1.54574650     2.15507988
H     -1.29841672     3.84872899     0.64222776
H      0.60014214     5.05209076     1.27284264
H      1.18192603     3.65694018     2.18456699
H      0.95300527     3.85840164    -0.86784967
H      2.45047893     3.75945038     0.06030140
H      1.93638171     1.55835087     0.65899661
      16
Molecule      14926 -1558.27230156   N#CC1CNCCO1
N     -0.03228126    -1.14959284    -0.04490689
C      0.01526424     0.00429026    -0.03041957
C      0.00156883     1.47029176     0.02115737
C     -0.75497609     1.98709340     1.26985205
N     -0.67428841     3.43700834     1.39135017
C      0.70901735     3.90944316     1.28014585
C      1.41865596     3.34859315     0.04734390
O      1.34432475     1.92515410     0.02137256
H     -0.51832837     1.83709844    -0.88227268
H     -1.80254719     1.67482924     1.23021488
H     -0.29858709     1.53118985     2.15596632
H     -1.24553899     3.87533930     0.67404031
H      0.71439282     5.00401351     1.26027650
H      1.24975246     3.58993829     2.17967501
H      0.96672661     3.76217564    -0.87096917
H      2.48508626     3.59084193     0.04508284
      16
Molecule      14927 -1558.94812926   N#CC1COCCN1
N     -0.00150135    -1.15322727     0.03969578
C      0.00905093     0.00144014     0.00491709
C      0.00127111     1.46629274     0.02017515
C     -0.73577035     1.99275425     1.27569522
O     -0.71058394     3.40274440     1.28992504
C      0.61591284     3.91558316     1.30209992
C      1.38426752     3.44717006     0.06576797
N      1.37079144     1.98707697    -0.09069894
H     -0.55446545     1.81583421    -0.86041440
H     -1.78648787     1.69033303     1.27075852
H     -0.25361216     1.57789853     2.17672149
H      0.52430412     5.00533930     1.32979973
H      1.13757844     3.58727612     2.21781051
H      0.92617157     3.88708450    -0.82893522
H      2.42504722     3.78355372     0.10449794
H      1.94682038     1.55774464     0.62922294
      15
Molecule      14928 -1492.34176418   N#CC1COCCO1
N     -0.03822746    -1.13927916    -0.02121324
C      0.00693577     0.01445655    -0.01161952
C     -0.00021945     1.47985552     0.02924656
C     -0.72259126     1.99738949     1.28882313
O     -0.66486778     3.40692839     1.31896825
C      0.67994408     3.86956212     1.30709643
C      1.39882475     3.35912395     0.06541203
O      1.34272199     1.93570564     0.00620908
H     -0.54147884     1.85203831    -0.85674421
H     -1.77771172     1.71322867     1.27306370
H     -0.24319780     1.55907637     2.17754056
H      0.63778677     4.96218943     1.31558619
H      1.20766569     3.52597460     2.21063977
H      0.93730565     3.79147981    -0.83624724
H      2.45963100     3.62222661     0.08118393
      15
Molecule      14929 -1499.44328884   N#CC1COCOC1
N      0.02100503    -1.15388691     0.00127279
C      0.00191613     0.00185306     0.00161219
C     -0.00749537     1.45950419     0.02676332
C     -0.72240970     2.00220637     1.28858236
O     -0.63061429     3.41204273     1.31438366
C      0.70620965     3.84200289     1.28881759
O      1.37276871     3.44572961     0.11779928
C      1.42853272     2.03837017     0.00392174
H     -0.54079736     1.82954885    -0.85575871
H     -1.78347311     1.74610744     1.28260287
H     -0.26054133     1.56234455     2.18702952
H      0.69254525     4.93249572     1.29664533
H      1.24214459     3.45266827     2.17514276
H      2.01144225     1.60057974     0.83009366
H      1.93240914     1.80857969    -0.93670622
      15
Molecule      14930 -1495.14673151   N#CC1OCCCO1
N     -0.04818553    -1.11674196    -0.11514377
C     -0.01233148     0.03218884    -0.02175703
C      0.00391734     1.50550967     0.04753182
O     -0.67505768     1.89106095     1.20993149
C     -0.71790158     3.31521277     1.32268977
C      0.69859710     3.89201785     1.29416535
C      1.42388282     3.35093698     0.06080445
O      1.33977849     1.92466812     0.02283284
H     -0.52552217     1.90821208    -0.83967163
H     -1.31941231     3.73113089     0.49738562
H     -1.23325925     3.52683607     2.26149545
H      0.66637519     4.98652867     1.27045708
H      1.23534916     3.58290423     2.19644075
H      0.98316499     3.76954190    -0.85923237
H      2.48926552     3.58892355     0.06828128
      18
Molecule      14931 -1811.59159910   O=CC1=CCCCC1
O     -0.10346123    -0.02990925    -0.00123739
C     -0.02869799     1.17871013     0.01453013
C      1.23307223     1.93847233     0.01004703
C      1.17412894     3.27944553     0.01892211
C      2.38014717     4.17193178     0.02960907
C      3.67400803     3.40253143     0.33967976
C      3.71360625     2.06729049    -0.41499605
C      2.53336418     1.17316707    -0.01165084
H     -0.94598392     1.81125183     0.03402985
H      0.19661142     3.76084560     0.01102260
H      2.45505796     4.66852510    -0.95020640
H      2.22846453     4.98580723     0.75014029
H      4.54396595     4.01807138     0.08927005
H      3.72638459     3.20715940     1.41839220
H      3.67030515     2.26149288    -1.49477161
H      4.65908980     1.54828276    -0.22749984
H      2.70714604     0.73565183     0.98117219
H      2.43046828     0.31732563    -0.68669772
      16
Molecule      14932 -1618.17874804   O=CC1=CCCOC1
O     -0.05161439    -0.03177132     0.03170389
C     -0.00769217     1.17859276     0.01578542
C      1.23651428     1.95972065    -0.01672463
C      1.19315399     3.29909266    -0.01253583
C      2.44057500     4.13097826     0.00094627
C      3.64735235     3.25721762     0.36479245
O      3.64229826     2.05207766    -0.37729124
C      2.54912983     1.21598670    -0.04914800
H     -0.93721530     1.79222643     0.02642710
H      0.22920268     3.80542878    -0.01653897
H      2.58595074     4.59075378    -0.98657425
H      2.34047139     4.96076674     0.71202493
H      4.58803221     3.76200039     0.13013047
H      3.63635654     3.04339677     1.44637404
H      2.71402943     0.71412142     0.91987486
H      2.51266859     0.42856844    -0.80741269
      16
Molecule      14933 -1618.60106191   O=CC1=CCOCC1
O     -0.08721118    -0.03086560     0.03121096
C     -0.01847213     1.17742856     0.03883700
C      1.24216213     1.93832979     0.03951564
C      1.20687847     3.27769001     0.01593842
C      2.45337178     4.11012539     0.02177481
O      3.62623181     3.37113887     0.27660411
C      3.66821737     2.13764835    -0.42970710
C      2.55540871     1.19892930     0.03786448
H     -0.93616458     1.80871859     0.04389491
H      0.25603012     3.80629159    -0.02262796
H      2.52538248     4.65196019    -0.94119300
H      2.39282459     4.87717901     0.80394945
H      3.57823511     2.31701339    -1.51365115
H      4.65740142     1.71473022    -0.23818042
H      2.77435060     0.82135680     1.04408684
H      2.48339175     0.31963375    -0.61100557
      17
Molecule      14934 -1696.07714601   O=CC1=CNCCC1
O     -0.17257020    -0.04304400    -0.02093094
C     -0.06024816     1.16992232    -0.01803710
C      1.19171397     1.89240147     0.01094060
C      1.16845433     3.25067800    -0.01661031
N      2.28004285     4.02709437    -0.02020592
C      3.60006373     3.43466140     0.16134077
C      3.64060778     2.04742445    -0.49209325
C      2.50724354     1.15186209     0.03412677
H     -0.96561785     1.82419764    -0.03823126
H      0.22351315     3.78635342    -0.06134905
H      2.18019380     5.02151090     0.08503118
H      4.34415024     4.09930272    -0.28853437
H      3.83905324     3.34948924     1.23237827
H      3.53922592     2.16926105    -1.57649987
H      4.61811301     1.59272289    -0.30600346
H      2.73668447     0.81053471     1.05261287
H      2.41800995     0.24224413    -0.56774546
      16
Molecule      14935 -1577.52868464   O=CC1=NCCCN1
O     -0.85847907     1.31348303    -0.08654979
C      0.25885988     0.88971959     0.09281590
C      1.47115345     1.76540402     0.11784293
N      2.60338257     1.18667295     0.30638728
C      3.77050960     2.06405053     0.30992928
C      3.59039293     3.33474029    -0.53644010
C      2.29937150     4.05962706    -0.13744285
N      1.22218125     3.08906865    -0.06616552
H      0.48989030    -0.18019095     0.25118627
H      3.99882147     2.33647467     1.35166063
H      4.63227750     1.48980807    -0.04695338
H      4.44770272     4.00399577    -0.41932136
H      3.53307296     3.05462737    -1.59427312
H      2.43216322     4.56464022     0.83045942
H      2.04385552     4.83149987    -0.87102590
H      0.26102558     3.34502486    -0.23006104
      15
Molecule      14936 -1506.20344835   O=CC1=NCCCO1
O     -0.92107467     1.31057638    -0.00466642
C      0.19496287     0.93065105    -0.23919174
C      1.43240915     1.77255527    -0.09554275
N      2.54253947     1.22776886    -0.39611420
C      3.75379115     2.03720789    -0.32879900
C      3.46877260     3.54269369    -0.33510312
C      2.33301188     3.82647131     0.63931730
O      1.18039076     3.02301298     0.33651844
H      0.43641573    -0.09011809    -0.59529591
H      4.30483883     1.74973472     0.57733628
H      4.39329076     1.75412915    -1.17171422
H      4.35629097     4.11855641    -0.05517399
H      3.17065307     3.86210815    -1.33984115
H      2.63973605     3.60917965     1.67072068
H      1.98850321     4.86149483     0.59369115
      16
Molecule      14937 -1611.42423611   O=CC1CC=CCO1
O     -0.88183098     1.08418865     0.23579487
C      0.25449166     0.73717170     0.04727036
C      1.44139042     1.68650562     0.04003097
C      1.29847814     2.85255691     1.02253522
C      2.62239787     3.55523608     1.16288244
C      3.75738664     2.99921630     0.74651092
C      3.80077255     1.61847199     0.15317051
O      2.58747981     0.90310653     0.31664247
H      0.53199607    -0.32116613    -0.15178680
H      1.50687501     2.09480251    -0.98767139
H      0.52293423     3.53648684     0.66216500
H      0.94659890     2.48157478     1.99409973
H      2.62431512     4.54394026     1.61320276
H      4.70598723     3.52398210     0.82009561
H      4.07099123     1.67334651    -0.91766525
H      4.57314513     1.01320338     0.64205478
      18
Molecule      14938 -1802.85666730   O=CC1CCC=CC1
O     -0.15194253    -0.00485590    -0.02659941
C     -0.02904393     1.19199386     0.00896570
C      1.28368857     1.94175671     0.00150718
C      1.38072659     2.82347718    -1.26176061
C      2.72785022     3.55700558    -1.31817491
C      3.10053473     4.16335406     0.00888027
C      2.50108505     3.84344290     1.15423226
C      1.40709873     2.81381098     1.26864725
H     -0.92600151     1.85848944     0.04521977
H      2.08593198     1.19613648    -0.01301628
H      1.24266520     2.21356122    -2.16071463
H      0.56593743     3.55911208    -1.24611422
H      3.51944618     2.86638644    -1.64417642
H      2.68963043     4.33920410    -2.08659782
H      3.90102761     4.89907583     0.00704821
H      2.80175847     4.33161299     2.07816100
H      0.44768668     3.31537039     1.47322377
H      1.59005231     2.17139810     2.13882865
      15
Molecule      14939 -1503.57355617   O=CC1CCN=CO1
O     -0.94369890     1.08513850     0.27633309
C      0.20041160     0.83759065     0.00398595
C      1.30451567     1.88293236     0.04437585
C      1.48600700     2.48979528     1.43772939
C      2.70781844     3.41210900     1.40579257
N      3.86663836     2.80418061     0.75525964
C      3.67456478     1.82498036    -0.01684820
O      2.50472292     1.24122019    -0.39953877
H      0.54554141    -0.17797985    -0.28897459
H      1.04588500     2.67592654    -0.67220553
H      0.57068133     3.01451103     1.72255294
H      1.64724867     1.68253313     2.16146486
H      2.47082889     4.35085378     0.88768606
H      3.00138089     3.69091418     2.42322300
H      4.50727174     1.31155880    -0.49328279
      15
Molecule      14940 -1501.84916014   O=CC1COC=NC1
O     -0.09084433    -0.02221451     0.05647004
C      0.00303568     1.17595150     0.00477288
C      1.30328966     1.94669277    -0.01702544
C      1.37196302     2.85944827    -1.24790785
O      2.52910474     3.69944767    -1.21728808
C      2.90933015     4.15301413     0.00154570
N      2.46420289     3.85028431     1.14434582
C      1.41989285     2.84055594     1.24001926
H     -0.90679618     1.82362737    -0.01087799
H      2.12724322     1.22804809    -0.04387102
H      1.44485367     2.28682843    -2.17500104
H      0.47807219     3.49582728    -1.30253708
H      3.72198105     4.86782889    -0.10992319
H      0.46178045     3.34199674     1.43835201
H      1.62661370     2.21854880     2.11670588
      17
Molecule      14941 -1696.30179440   O=CN1CCC=CC1
O     -0.06799747    -0.02955670    -0.21632281
C     -0.00165732     1.17965145    -0.13180216
N      1.14758282     1.90036092    -0.02738655
C      1.15822464     3.34978198     0.06553010
C      1.85849249     3.80982777     1.35107840
C      3.14691882     3.05366853     1.54821134
C      3.40351465     1.90380585     0.92812660
C      2.43367847     1.21785406     0.00748714
H     -0.89666241     1.83382062    -0.12770960
H      1.68517331     3.76961860    -0.80298379
H      0.12486941     3.70606571     0.02501655
H      2.05260930     4.88786749     1.29514793
H      1.19533377     3.66226130     2.21465920
H      3.88167442     3.48204678     2.22431758
H      4.35322690     1.39607473     1.07150905
H      2.24184802     0.18884373     0.32730012
H      2.86092720     1.14602421    -1.00655396
      18
Molecule      14942 -1802.62448879   O=CC1CCCC=C1
O     -0.15666173     0.00534411     0.04814923
C     -0.02334442     1.20099197     0.04081532
C      1.30730493     1.93709631     0.03127657
C      1.41266977     2.77855950    -1.25923056
C      2.50258067     3.85014338    -1.14325773
C      2.19991532     4.81692490     0.00907627
C      1.77661329     4.08321821     1.25408857
C      1.40616010     2.80302143     1.26954169
H     -0.90840719     1.88110574     0.03904992
H      2.08629290     1.16418082     0.05010436
H      1.60116707     2.11867627    -2.11185677
H      0.44731657     3.26956022    -1.44678231
H      3.46889677     3.36324322    -0.96266901
H      2.59492846     4.39822129    -2.08656079
H      3.07890292     5.43547865     0.22839523
H      1.41142932     5.52576734    -0.28510161
H      1.80248335     4.63948549     2.18843467
H      1.15049107     2.32596364     2.21296558
      15
Molecule      14943 -1504.97227477   O=CC1CCOC=N1
O     -0.82775646     0.91266763     0.57203522
C      0.17013485     0.87469866    -0.09874600
C      1.34800314     1.83041020     0.06320887
C      1.37255639     2.52237557     1.42784886
C      2.70914740     3.23388342     1.58209526
O      3.81169743     2.33849324     1.34726483
C      3.61435459     1.37911518     0.41857948
N      2.56957104     1.08875515    -0.23496019
H      0.31586012     0.13108859    -0.91132629
H      1.20663734     2.58112616    -0.73444412
H      0.54708584     3.23089773     1.53150167
H      1.25465194     1.77240833     2.21656390
H      2.79526076     4.06994524     0.87643508
H      2.85655002     3.62174791     2.59229086
H      4.53357889     0.81577663     0.26841755
      16
Molecule      14944 -1609.98033683   O=CC1COCC=C1
O     -0.53881508     0.74310147    -0.69308150
C      0.17544856     0.99481891     0.24252226
C      1.36805342     1.93222673     0.19281730
C      1.48347311     2.66271169    -1.15040095
O      2.47842410     3.66912341    -1.09058681
C      2.15250871     4.70782380    -0.18946614
C      1.64410157     4.20610432     1.13442924
C      1.31169757     2.93255842     1.32531979
H      0.00222074     0.52792490     1.24054976
H      2.24834673     1.28218374     0.34175131
H      1.77752157     1.97988711    -1.94983533
H      0.50477501     3.08878951    -1.41653516
H      3.07147222     5.28920038    -0.04900913
H      1.40861944     5.39352054    -0.63666514
H      1.56334732     4.93428291     1.93694481
H      0.97051564     2.58192507     2.29657098
      16
Molecule      14945 -1611.42235358   O=CC1OCCC=C1
O     -0.89850342     1.10486885     0.10533996
C      0.23488826     0.73878962    -0.05285087
C      1.44347308     1.67312304     0.02776444
O      2.58674749     0.87303774    -0.18379837
C      3.75662453     1.62991779    -0.46377946
C      3.61189280     2.40495956    -1.77458786
C      2.28584321     3.11857987    -1.80316961
C      1.30492615     2.80291701    -0.96221862
H      0.50620040    -0.31618481    -0.27330973
H      1.44261930     2.08734641     1.05516032
H      3.95958409     2.32909276     0.36298753
H      4.57801007     0.91015441    -0.50770433
H      4.43679466     3.12201419    -1.87105642
H      3.69535035     1.72262267    -2.63133201
H      2.14858237     3.91517983    -2.52925878
H      0.35124325     3.32037725    -0.95075181
      17
Molecule      14946 -1700.92151911   O=CN1CCCC=C1
O     -0.09880869    -0.05384892     0.06908362
C     -0.02811969     1.15451760     0.02563956
N      1.13559088     1.87813404    -0.05176702
C      1.12925614     3.33830520    -0.03724198
C      2.20951265     3.88394833    -0.97579452
C      3.59330507     3.35180555    -0.56936355
C      3.52885986     1.87809368    -0.26529478
C      2.37798995     1.23020451    -0.06630598
H     -0.91653083     1.81497988     0.04353703
H      0.13437166     3.68252586    -0.33370752
H      1.31526302     3.69619987     0.98526427
H      1.98012849     3.56764614    -1.99944450
H      2.18880269     4.97776766    -0.95833817
H      4.31438244     3.53767226    -1.37448512
H      3.97400977     3.90659603     0.30049824
H      4.45301043     1.31197067    -0.22961008
H      2.30398425     0.16385706     0.10233931
      20
Molecule      14947 -1936.49735891   O=CC1CCCCC1
O     -0.13752462    -0.01597577     0.00335489
C     -0.02298788     1.18260465     0.00819110
C      1.28469346     1.94157909    -0.00010044
C      1.37450865     2.82134131    -1.26644227
C      2.64448694     3.68449611    -1.26922772
C      2.74951986     4.53989206     0.00023412
C      2.66831994     3.67074126     1.26207905
C      1.39842653     2.80753662     1.27383612
H     -0.92555761     1.84234455     0.01979828
H      2.08952233     1.19713683    -0.01169239
H      1.34178375     2.18874702    -2.16038453
H      0.49113059     3.47455223    -1.31115720
H      3.52409422     3.03035189    -1.33965646
H      2.65689192     4.32016856    -2.16149968
H      3.68290386     5.11339993    -0.00543605
H      1.93214665     5.27438951     0.01191967
H      3.54902790     3.01595754     1.30882017
H      2.69758842     4.29668268     2.16081372
H      0.51611110     3.46012806     1.34228366
H      1.38248240     2.16523751     2.16128859
      18
Molecule      14948 -1746.22582025   O=CC1CCCCO1
O     -0.90096350     1.14347969     0.08240315
C      0.23806726     0.75926058     0.03205881
C      1.44544793     1.68290761     0.04173259
C      1.30686690     2.84189001     1.03578984
C      2.59854490     3.67009070     1.04808299
C      3.81145959     2.75331130     1.26710318
C      3.79292976     1.60091741     0.26119681
O      2.57321617     0.87276954     0.31523960
H      0.50386164    -0.31859862    -0.03607014
H      1.52905593     2.10262156    -0.98136559
H      0.43420341     3.44221356     0.76460857
H      1.11864470     2.42473448     2.03251769
H      2.70553833     4.19164715     0.08694248
H      2.55143441     4.44330679     1.82161788
H      4.74985400     3.31049683     1.16832924
H      3.78419869     2.33702848     2.28153777
H      3.94479706     1.99181400    -0.76021914
H      4.58607405     0.87621290     0.46497716
      18
Molecule      14949 -1744.01133933   O=CC1CCCOC1
O     -0.12828402    -0.00553622     0.10226597
C     -0.01709928     1.19096023     0.02768969
C      1.29179080     1.94647607    -0.00437353
C      1.37915108     2.82831947    -1.26934649
C      2.61082407     3.74123873    -1.20610573
C      2.63562860     4.50634739     0.11718776
O      2.59101583     3.62367189     1.22720051
C      1.41703906     2.84041586     1.24992097
H     -0.92080694     1.84582193    -0.02377109
H      2.10341274     1.21208696     0.00334127
H      1.40468845     2.20040630    -2.16583773
H      0.47156499     3.44488982    -1.34022919
H      3.52393151     3.13955293    -1.28470560
H      2.60988248     4.44665377    -2.04445628
H      3.55653267     5.08547344     0.22743553
H      1.78517633     5.20945661     0.16185389
H      0.52574687     3.48876980     1.33036922
H      1.47273308     2.22856387     2.15445086
      18
Molecule      14950 -1744.78945107   O=CC1CCOCC1
O     -0.12282515    -0.02284960     0.00146419
C     -0.02212096     1.17646898     0.00833463
C      1.28055484     1.94533702    -0.00015909
C      1.37024507     2.84383943    -1.25236055
C      2.60468500     3.74573526    -1.17385007
O      2.61341827     4.52712802     0.00728099
C      2.63130103     3.72529547     1.17452220
C      1.39878602     2.82188713     1.26527031
H     -0.92951043     1.82817683     0.02235955
H      2.09204634     1.20845253    -0.01565870
H      1.41212595     2.23349355    -2.16131280
H      0.47432397     3.47421866    -1.31906833
H      3.51953842     3.13018319    -1.22790370
H      2.62512291     4.45152588    -2.00913765
H      3.54702933     3.10908746     1.19712148
H      2.67075723     4.41643594     2.02130065
H      0.50471679     3.45080254     1.36329566
H      1.46115776     2.19567894     2.16216671
      16
Molecule      14951 -1558.01753272   O=CC1CCOCO1
O     -0.88436579     1.11374789     0.12562966
C      0.25572490     0.73933155     0.04773314
C      1.45233889     1.67613506     0.05170538
C      1.30906839     2.85402796     1.02125668
C      2.63948925     3.60891464     1.05725674
O      3.71088975     2.71131641     1.33024231
C      3.76267203     1.68089453     0.38691320
O      2.59356048     0.89454342     0.36934915
H      0.53068826    -0.33390885    -0.04571294
H      1.55153074     2.06910051    -0.98009714
H      0.48650822     3.50167784     0.70607902
H      1.07789662     2.46943980     2.01954818
H      2.81498795     4.11656493     0.09336043
H      2.65706121     4.36312046     1.84731221
H      3.93430366     2.09995417    -0.62404910
H      4.58473469     1.02137205     0.67001624
      17
Molecule      14952 -1618.07395396   O=CC1COCCN1
O      0.02795332    -0.05818317     0.11739542
C      0.05432585     1.12833936    -0.09479414
C      1.32190029     1.94908278    -0.11014875
C      1.35959928     2.80861112     1.18546803
O      2.58039392     3.51049719     1.28202000
C      3.69199134     2.62318382     1.31373738
C      3.74370012     1.79154979     0.03147558
N      2.48915887     1.09750672    -0.25179221
H     -0.88240367     1.70941346    -0.24414339
H      1.27364744     2.64844767    -0.95881819
H      0.56303347     3.55923989     1.19276815
H      1.22860105     2.14602511     2.05867181
H      4.58248962     3.24957282     1.42341382
H      3.61840403     1.96228287     2.19468432
H      3.96345348     2.46309930    -0.80941611
H      4.55206641     1.05500770     0.08201593
H      2.36704953     0.26665619     0.31805898
      16
Molecule      14953 -1552.60965611   O=CC1COCCO1
O     -0.88850534     1.15553400     0.04433036
C      0.24368627     0.74811511     0.03034491
C      1.46060040     1.65492538     0.00436302
C      1.33524515     2.83950911     0.96866531
O      2.52745276     3.60377868     0.95751009
C      3.64966584     2.80437872     1.29892394
C      3.78158223     1.62919433     0.33613022
O      2.58674092     0.85759845     0.32592273
H      0.49282893    -0.33553571     0.03320033
H      1.56137099     2.05557141    -1.02175170
H      0.51745910     3.49416240     0.66223788
H      1.12702529     2.46211566     1.98277102
H      4.52925233     3.45260638     1.24647243
H      3.54908889     2.42642346     2.32942710
H      3.99486776     2.00406887    -0.67782130
H      4.58881148     0.95693012     0.64076584
      16
Molecule      14954 -1555.08204342   O=CC1COCOC1
O     -0.11339874     0.00119540     0.00300000
C     -0.00906762     1.20043637     0.00802300
C      1.29945926     1.95650186    -0.00079206
C      1.39259793     2.87448472    -1.23992163
O      2.53277947     3.71080099    -1.16365148
C      2.52798039     4.47745282     0.01062466
O      2.56110363     3.68647025     1.16821131
C      1.42284406     2.84857305     1.25474243
H     -0.91570527     1.85187158     0.02066233
H      2.11950625     1.23427299    -0.01790343
H      1.49264860     2.28933077    -2.15692970
H      0.47755597     3.48766134    -1.31903341
H      3.43838173     5.07875031     0.00585341
H      1.63318765     5.13044180     0.02831478
H      0.51020353     3.45980579     1.36881397
H      1.54488655     2.24422865     2.15649438
      16
Molecule      14955 -1556.15069205   O=CC1OCCCO1
O     -0.60760710     0.70766903     0.67898072
C      0.15843853     0.90858042    -0.22198966
C      1.40711232     1.78186770    -0.09640817
O      2.50230041     0.95358107    -0.38542660
C      3.72908514     1.68146584    -0.36139907
C      3.66584191     2.85718261    -1.33894325
C      2.40497054     3.67304485    -1.04488027
O      1.26003038     2.82206151    -1.02664965
H      0.02951332     0.47559035    -1.23597522
H      1.48589817     2.18616271     0.92909672
H      3.92248630     2.04456166     0.66144388
H      4.51420225     0.96895382    -0.62455184
H      4.55966327     3.48356622    -1.24534339
H      3.62026163     2.47513635    -2.36387215
H      2.49905038     4.18554823    -0.07331524
H      2.21466998     4.42761239    -1.81152529
      19
Molecule      14956 -1830.60952858   O=CN1CCCCC1
O     -0.09593901    -0.03490305    -0.10474792
C     -0.01412970     1.17579536    -0.06429368
N      1.14173515     1.89482610    -0.04975565
C      2.43862391     1.22752555    -0.07186218
C      3.30092412     1.68070319     1.11283398
C      3.39298091     3.21283197     1.17400700
C      1.99230439     3.84404877     1.19187083
C      1.15855363     3.34660886     0.00274711
H     -0.90407215     1.83627464    -0.03099723
H      2.24514479     0.15418076    -0.05461742
H      2.94979033     1.46743726    -1.01663526
H      2.85714701     1.29995205     2.04101509
H      4.29830589     1.23630842     1.02634040
H      3.96393419     3.52810325     2.05355454
H      3.94305268     3.57897525     0.29567360
H      1.47799285     3.57550355     2.12312965
H      2.05730271     4.93711029     1.15951198
H      1.58403488     3.74339078    -0.93236078
H      0.12609804     3.70375434     0.06684827
      17
Molecule      14957 -1637.76143604   O=CN1CCOCC1
O     -0.08088553    -0.03423855    -0.10044796
C     -0.00813027     1.17626620    -0.06466282
N      1.14641123     1.89863998    -0.04843138
C      2.44830539     1.24382606    -0.06557225
C      3.30518296     1.79374791     1.07549055
O      3.37526172     3.21152374     1.02965673
C      2.09287376     3.80006709     1.14730470
C      1.17731182     3.34975852     0.00434599
H     -0.89976990     1.83427295    -0.03736507
H      2.28112119     0.16977221     0.03255669
H      2.94708951     1.43878851    -1.02510991
H      2.88783627     1.46654183     2.04159482
H      4.33258998     1.42851484     0.99716878
H      1.63414357     3.52941271     2.11291398
H      2.23940148     4.88348242     1.12030424
H      1.56153450     3.75403993    -0.94323598
H      0.16049451     3.72759742     0.15037723
      17
Molecule      14958 -1678.18685105   CN=C1CC=CCO1
C     -0.03033448     1.42707423     0.45869230
N     -0.00642623    -0.02240873     0.32487860
C     -0.97844889    -0.58736331    -0.25338468
C     -0.99007220    -2.09037388    -0.43107496
C     -2.37348137    -2.66178157    -0.55176325
C     -3.37900319    -1.90991493    -0.98241528
C     -3.17094850    -0.47148990    -1.33999562
O     -2.02862229     0.13887540    -0.73160764
H      0.87835279     1.75272234     0.97112291
H     -0.07897532     1.93113209    -0.51568780
H     -0.89710435     1.77126880     1.03830537
H     -0.41016109    -2.34013177    -1.33292305
H     -0.43428345    -2.52093992     0.40459645
H     -2.51859371    -3.70799716    -0.30075294
H     -4.38270649    -2.30318633    -1.11032747
H     -3.08313158    -0.35390372    -2.43143355
H     -4.02783794     0.13589199    -1.02697087
      17
Molecule      14959 -1683.83820133   CN=C1OCCC=C1
C     -0.00699293     1.43400129    -0.13333337
N     -0.01021221    -0.01770932    -0.12747428
C     -1.09809115    -0.63474629     0.09461426
O     -2.28476268     0.02396703     0.28367541
C     -3.32712254    -0.69686798     0.95166868
C     -3.58919172    -2.05695648     0.31293769
C     -2.28353005    -2.78215373     0.14321265
C     -1.13632064    -2.10096476     0.07845823
H      0.98038136     1.78631714     0.17993148
H     -0.17262744     1.80556185    -1.15362915
H     -0.77388882     1.88157091     0.50964673
H     -3.05051404    -0.83165014     2.00615676
H     -4.20379431    -0.04672594     0.90642177
H     -4.27717998    -2.62638400     0.94878574
H     -4.09006991    -1.93912812    -0.65827937
H     -2.29111444    -3.86512388     0.06443480
H     -0.17262794    -2.58015652    -0.04259726
      19
Molecule      14960 -1812.57616146   CN=C1CCCCO1
C      0.02939712     1.46308439     0.14404388
N      0.01434843     0.01057275     0.11681009
C     -1.07279009    -0.60918657    -0.05911356
C     -1.11714759    -2.12084016    -0.03187724
C     -2.11238711    -2.71115855    -1.04001217
C     -3.46352198    -2.01009859    -0.87712491
C     -3.27480074    -0.50804414    -1.04428885
O     -2.28038130     0.03723647    -0.16492967
H      0.92083129     1.81546920    -0.38520143
H     -0.86029116     1.93120098    -0.29132302
H      0.12092790     1.80698299     1.18216686
H     -0.10112172    -2.48872876    -0.18135660
H     -1.42522486    -2.41950324     0.98027044
H     -1.74225033    -2.56112921    -2.06264984
H     -2.20577068    -3.79128322    -0.89085859
H     -4.19274682    -2.36133788    -1.61545369
H     -3.87715479    -2.21925719     0.11721341
H     -2.98979804    -0.27940868    -2.08185795
H     -4.18997841     0.04516130    -0.81813436
      17
Molecule      14961 -1624.52161375   CN=C1CCOCO1
C     -0.14493870     1.46040260    -0.02978930
N     -0.09793582     0.00824437    -0.05592203
C      0.59543413    -0.58895765    -0.92387050
C      0.62515079    -2.09744770    -1.01859516
C      2.00312302    -2.59695228    -1.45820703
O      2.41203489    -1.88119219    -2.61945177
C      2.51921586    -0.52724564    -2.33694876
O      1.29057288     0.06743856    -1.91489336
H      0.64051899     1.94809707    -0.61698720
H     -1.11736105     1.79631404    -0.41040836
H     -0.08025707     1.79484087     1.01071830
H      0.31955298    -2.52018003    -0.06018510
H     -0.10790722    -2.40108645    -1.77608257
H      2.74459440    -2.45777161    -0.65481849
H      1.98301862    -3.65473965    -1.72848640
H      3.27382611    -0.35240692    -1.55058674
H      2.80184322    -0.01336159    -3.25692445
      18
Molecule      14962 -1684.45378812   CN=C1CNCCO1
C     -0.17380748     1.46334219    -0.01742953
N     -0.10652319     0.01150184    -0.04782223
C      0.61471629    -0.57204670    -0.90442839
C      0.63827620    -2.08727749    -0.99425880
N      1.91822289    -2.66960373    -1.40439106
C      2.42467848    -1.97239082    -2.58473247
C      2.54249996    -0.47069588    -2.35278138
O      1.32121899     0.10645861    -1.86595663
H      0.65926414     1.96163686    -0.52533764
H     -1.10710941     1.79560166    -0.48934750
H     -0.21133089     1.79199518     1.02607977
H      0.32437856    -2.49347033    -0.03202211
H     -0.11515950    -2.38775705    -1.73674094
H      2.58863158    -2.57433194    -0.64568644
H      3.40202888    -2.37905323    -2.86606198
H      1.73433006    -2.16652606    -3.41565859
H      3.34176956    -0.26635824    -1.62452702
H      2.77703211     0.07010310    -3.27475893
      17
Molecule      14963 -1618.77488203   CN=C1COCCO1
C     -0.19801582     1.45241137    -0.02553262
N     -0.10786525     0.00180695    -0.05840968
C      0.64704755    -0.56588132    -0.89408656
C      0.66490093    -2.07979947    -0.98856069
O      1.91313901    -2.61243425    -1.39596749
C      2.34361519    -1.99433125    -2.59258756
C      2.56295783    -0.51404170    -2.34237974
O      1.38105737     0.11641651    -1.82689997
H      0.65156673     1.96355464    -0.49141969
H     -1.11246578     1.77388856    -0.53979027
H     -0.28780843     1.77529686     1.01624981
H      0.42544901    -2.49642688    -0.01069599
H     -0.12285111    -2.38600053    -1.69940167
H      3.28101338    -2.47322881    -2.89007149
H      1.60242911    -2.14204399    -3.39587241
H      3.38007764    -0.37873101    -1.62219491
H      2.81193153     0.01902169    -3.26427190
      22
Molecule      14964 -2112.97874948   CCC1=CCCCC1
C      0.06195558     1.56964836    -0.14989593
C     -0.05095557     0.04508646     0.03006920
C      0.65857331    -0.47944204     1.25719623
C     -0.01377430    -0.89632285     2.33407080
C      0.62185930    -1.44650457     3.58500722
C      2.09963295    -1.80629565     3.37629676
C      2.81591398    -0.70693256     2.58512966
C      2.17193276    -0.52142932     1.20443396
H      1.10383913     1.89354567    -0.23743320
H     -0.46080894     1.89418880    -1.05532948
H     -0.37903886     2.09400181     0.70375958
H     -1.11035270    -0.23042644     0.07883308
H      0.35754162    -0.44683758    -0.86440427
H     -1.10176498    -0.84410753     2.32671778
H      0.52588275    -0.71096359     4.39873705
H      0.06261156    -2.32731036     3.92627986
H      2.59011782    -1.97414506     4.34123744
H      2.16681840    -2.75009750     2.81937491
H      2.75355167     0.23689211     3.14272726
H      3.88132057    -0.93760702     2.47590123
H      2.47920865    -1.33950049     0.53425119
H      2.55505835     0.39277866     0.73408340
      20
Molecule      14965 -1920.78514932   CCC1=CCCOC1
C     -0.20474039     1.54862806     0.02017899
C      0.05125697     0.03024037     0.01346160
C      0.80254280    -0.45636028    -1.20120494
C      2.07839373    -0.84465760    -1.16733477
C      2.79941422    -1.36066557    -2.38465522
C      1.78665463    -1.73480927    -3.46794229
O      0.83326560    -0.70175432    -3.64746078
C      0.03083777    -0.50419793    -2.50139087
H      0.73974139     2.10059693    -0.00794457
H     -0.80139673     1.86594636    -0.84071070
H     -0.74631610     1.84548670     0.92379854
H      0.61253426    -0.24375685     0.91347937
H     -0.91399473    -0.49198574     0.08015581
H      2.63174448    -0.80003923    -0.23128357
H      3.49826623    -0.60362663    -2.76708898
H      3.40737754    -2.23805953    -2.12854966
H      2.26848774    -1.87888014    -4.43909925
H      1.28140832    -2.67672029    -3.19528623
H     -0.74422453    -1.29213535    -2.43062067
H     -0.50062834     0.43954467    -2.66959513
      20
Molecule      14966 -1920.97214714   CCC1=CCOCC1
C     -0.21737012     1.55765231    -0.00138131
C      0.06921800     0.04604535     0.03659803
C      0.77177460    -0.47387075    -1.19377361
C      2.04638790    -0.86785126    -1.18374384
C      2.74748891    -1.42004127    -2.39505163
O      1.87468680    -1.71663973    -3.46741989
C      0.92159680    -0.69152229    -3.68251125
C     -0.01718689    -0.55176601    -2.48294064
H      0.71350239     2.12754989    -0.08345546
H     -0.85189446     1.83092696    -0.85033285
H     -0.73242181     1.87709069     0.90997066
H      0.67452973    -0.18224103     0.92090865
H     -0.88164995    -0.49092256     0.16319274
H      2.63959706    -0.80538843    -0.27358047
H      3.53723204    -0.71722532    -2.72354634
H      3.25241077    -2.36185848    -2.14709792
H      1.42863341     0.26995200    -3.87063271
H      0.37488341    -0.96676199    -4.58901469
H     -0.70781065    -1.40587599    -2.44438180
H     -0.64180146     0.34126072    -2.61132521
      19
Molecule      14967 -1817.78700009   CCC1=NCCCO1
C      0.13803698     1.51970979    -0.06880344
C     -0.05725877     0.01015873     0.04412898
C     -1.49983042    -0.42737194     0.07776478
N     -2.46361198     0.39536554     0.09426800
C     -3.83306624    -0.10578597     0.07175083
C     -3.93768939    -1.55505733    -0.41164001
C     -2.86207557    -2.36736628     0.29508941
O     -1.56707405    -1.79238849     0.08546746
H      1.20444753     1.76430341    -0.08201185
H     -0.31901574     1.90690527    -0.98278262
H     -0.32931937     2.03878609     0.77110495
H      0.42604040    -0.51385508    -0.79023141
H      0.42938412    -0.38087378     0.94718068
H     -4.25694419    -0.00961038     1.08133075
H     -4.42558052     0.55869978    -0.56718725
H     -4.92717276    -1.97762968    -0.20861925
H     -3.77201277    -1.60300644    -1.49396934
H     -3.05674704    -2.40791479     1.37573665
H     -2.79565421    -3.39244609    -0.07799988
      20
Molecule      14968 -1923.75452412   OCC1=CCCCC1
O      0.09205955     1.42945678    -0.04391462
C      0.01709533     0.01864161     0.03700765
C     -1.41353990    -0.44915941     0.03510824
C     -2.44474522     0.39632825     0.05170786
C     -3.88789054    -0.03579577     0.03055401
C     -4.05304383    -1.51727302    -0.33768523
C     -3.01651603    -2.37653711     0.39453545
C     -1.59208468    -1.95113250     0.01285698
H      1.01698694     1.68209041     0.01850125
H      0.54780481    -0.45783541    -0.80794427
H      0.51123632    -0.35355777     0.95300043
H     -2.24307973     1.46232531     0.08165332
H     -4.33962608     0.15902111     1.01559058
H     -4.45027349     0.59308210    -0.67173169
H     -5.06937507    -1.85553314    -0.10842879
H     -3.91713521    -1.63848265    -1.42045430
H     -3.15105425    -2.25960721     1.47784196
H     -3.16398893    -3.43890091     0.17169493
H     -1.34308367    -2.33353477    -0.98908034
H     -0.86528495    -2.42130594     0.68995678
      18
Molecule      14969 -1731.07021155   OCC1=CCCOC1
O      0.07627079     1.41837132    -0.09021343
C      0.00450153     0.01171112     0.04328220
C     -1.42809917    -0.44264508     0.05938272
C     -2.46675937     0.39009948     0.09526875
C     -3.88607894    -0.11157072     0.07599370
C     -3.92067517    -1.57678430    -0.36110966
O     -2.95117594    -2.33898657     0.34006823
C     -1.63247909    -1.94002325     0.03194714
H      0.99618344     1.67986281     0.00372005
H      0.53405551    -0.49522524    -0.78434598
H      0.49822126    -0.32602278     0.97227238
H     -2.29244635     1.45986853     0.13410378
H     -4.34158107    -0.00276100     1.07022093
H     -4.49703452     0.49164713    -0.60797832
H     -4.88720652    -2.04111430    -0.14635022
H     -3.74337711    -1.64536305    -1.44759116
H     -1.32911097    -2.33696008    -0.95619786
H     -0.98861216    -2.42822319     0.77514160
      18
Molecule      14970 -1731.78306231   OCC1=CCOCC1
O      0.06761397     1.42620200    -0.02587018
C      0.01273328     0.01306655     0.00013816
C     -1.41253286    -0.46308163     0.00363970
C     -2.45705549     0.36213655     0.03660007
C     -3.87597529    -0.13222973     0.01009432
O     -3.99544547    -1.51314711    -0.27993768
C     -3.04615688    -2.29586713     0.41963259
C     -1.62129360    -1.95910750    -0.02559454
H      0.99146861     1.68977564    -0.00915154
H      0.53157424    -0.42507345    -0.87196231
H      0.52462093    -0.39038057     0.89275892
H     -2.30637242     1.43526346     0.08470188
H     -4.36983307     0.10203836     0.97238752
H     -4.44732241     0.38873173    -0.76794521
H     -3.14155487    -2.13688509     1.50695632
H     -3.29408590    -3.34006968     0.20871614
H     -1.44163889    -2.35136590    -1.03608825
H     -0.90090166    -2.46285372     0.63390230
      17
Molecule      14971 -1631.01445423   OCC1=NCCCO1
O      0.14647574     1.35780961    -0.19171029
C      0.03487621    -0.03091998    -0.06559030
C     -1.41106013    -0.46592038     0.02047261
N     -2.32640493     0.41136711     0.02050415
C     -3.72246719    -0.00872917     0.04521173
C     -3.90105405    -1.47074946    -0.37772411
C     -2.85430153    -2.31409269     0.33758184
O     -1.53056951    -1.81051273     0.08811706
H     -0.76889040     1.68241986    -0.15315308
H      0.49747305    -0.54737810    -0.92106127
H      0.55523507    -0.39502586     0.83484078
H     -4.11886696     0.14990267     1.05739521
H     -4.29141071     0.65701376    -0.61242787
H     -4.90457324    -1.83680858    -0.13895170
H     -3.76201943    -1.56667630    -1.46037974
H     -3.02445198    -2.31013708     1.42212160
H     -2.84344079    -3.35082221    -0.00547831
      20
Molecule      14972 -1921.84438530   CCC1CC=CCO1
C     -0.01892154     1.56241608     0.02407267
C     -0.01133828     0.03276013    -0.02442497
C      0.70863889    -0.52952468    -1.24600786
C      0.82056064    -2.05947633    -1.23440087
C      1.24421176    -2.56885238    -2.58704613
C      1.18417948    -1.79847460    -3.66997439
C      0.64231005    -0.39705698    -3.61390829
O     -0.01470985    -0.10269951    -2.39786447
H      1.00012939     1.96097669     0.08620183
H     -0.48455145     1.97073012    -0.87621039
H     -0.57259758     1.92743743     0.89435990
H      0.46876891    -0.37402620     0.87424012
H     -1.04038697    -0.34747852    -0.03299897
H      1.72961759    -0.10853589    -1.29068739
H      1.54471642    -2.36769072    -0.46911538
H     -0.14212426    -2.50251033    -0.94088595
H      1.61392766    -3.58871365    -2.65369761
H      1.52356173    -2.15319469    -4.63961103
H      1.45652220     0.32858595    -3.80157243
H     -0.10138929    -0.24276377    -4.40547190
      22
Molecule      14973 -2110.52079489   CCC1CCC=CC1
C      0.09778296     1.56382817     0.02105783
C      0.00346947     0.03454575    -0.01065895
C     -1.42780072    -0.52288278     0.02531876
C     -1.43956357    -2.05198106    -0.13097617
C     -2.86792522    -2.60452465    -0.23594754
C     -3.78357519    -1.99039733     0.79020357
C     -3.47059038    -0.89880031     1.48663653
C     -2.18672777    -0.12943836     1.30645655
H      1.13735746     1.89400832    -0.07040681
H     -0.46612588     2.01182185    -0.80522963
H     -0.29615747     1.97887134     0.95397267
H      0.49715655    -0.33447989    -0.91913544
H      0.57027183    -0.38488313     0.83252074
H     -1.97794201    -0.09784647    -0.82845912
H     -0.85526265    -2.34675650    -1.01049316
H     -0.94186413    -2.50026640     0.74002899
H     -3.27109508    -2.42336596    -1.24400249
H     -2.85936854    -3.69611129    -0.12064270
H     -4.74060910    -2.48012846     0.95586608
H     -4.16745491    -0.51640348     2.22946386
H     -1.53725616    -0.28589551     2.18305193
H     -2.40886595     0.94478979     1.30115748
      19
Molecule      14974 -1815.06925658   CCC1CCN=CO1
C     -0.06189013     1.56145440     0.01947129
C     -0.01400186     0.03161208    -0.01771270
C      0.75256762    -0.52713309    -1.21041918
C      0.85148775    -2.04989450    -1.23672114
C      1.51762152    -2.49141833    -2.54400530
N      0.97007893    -1.82300625    -3.72184864
C      0.32555669    -0.75032846    -3.54607663
O      0.08301006    -0.06177028    -2.40419282
H      0.94579185     1.98699872     0.08337700
H     -0.53632456     1.95724207    -0.88185784
H     -0.62791632     1.91342022     0.88681734
H      0.46122555    -0.35329176     0.89311058
H     -1.03134268    -0.37779721    -0.04003300
H      1.76621014    -0.09835581    -1.22739713
H      1.41323675    -2.40226578    -0.36522884
H     -0.15838592    -2.47268127    -1.17025561
H      2.59913555    -2.30197666    -2.50796759
H      1.40546504    -3.57180072    -2.68705099
H     -0.14090368    -0.23867010    -4.38671355
      19
Molecule      14975 -1811.34561539   CCC1COC=NC1
C     -0.02230840     1.56690613    -0.10018671
C     -0.00484947     0.03872260     0.02053344
C      0.70823757    -0.49946526     1.26883885
C     -0.03253314    -0.16257002     2.56144572
O      0.62476813    -0.71824426     3.71044787
C      1.18917631    -1.93774426     3.53451158
N      1.33066003    -2.61488204     2.47718379
C      0.88080945    -2.02464202     1.21958311
H      0.99439665     1.97486224    -0.09151577
H     -0.49694394     1.87827065    -1.03560630
H     -0.57575522     2.03902267     0.71794137
H     -1.03396228    -0.34574014     0.00230250
H      0.48862063    -0.38483917    -0.86335517
H      1.70686355    -0.04492058     1.33120973
H     -0.08457637     0.91189857     2.74845418
H     -1.05892867    -0.55480192     2.52400599
H      1.55051952    -2.31414995     4.49010416
H     -0.06609700    -2.50218736     0.92783945
H      1.60518519    -2.29616928     0.44267754
      18
Molecule      14976 -1733.01611841   COC1CC=CCO1
C      0.02083853     1.37996747    -0.00934462
O      0.08242870    -0.03627032    -0.02022383
C      0.70574096    -0.58547330     1.08747817
C      0.55348726    -2.10173613     1.03842011
C      1.48385081    -2.74401264     2.03402794
C      2.48874639    -2.07009273     2.58781057
C      2.78312618    -0.64319114     2.21438716
O      2.08006233    -0.22455995     1.05917207
H      1.02017418     1.82607319    -0.04459042
H     -0.54351713     1.67808656    -0.89533358
H     -0.50074325     1.74748198     0.88752747
H      0.26011718    -0.18589289     2.02225720
H     -0.48814955    -2.37083039     1.24851077
H      0.76597575    -2.43792956     0.01568326
H      1.30014042    -3.78092848     2.30107395
H      3.13691189    -2.52588872     3.33129194
H      2.56323985     0.02438587     3.06884095
H      3.84727164    -0.51566618     1.98361195
      20
Molecule      14977 -1918.67546248   COC1CCC=CC1
C      0.07297244     1.36717851    -0.12179824
O     -0.12678490    -0.00940362     0.09581145
C      0.61165463    -0.55407373     1.17776979
C      0.02642787    -1.93234506     1.47631617
C      0.69675024    -2.56543327     2.70366712
C      2.19406025    -2.40144229     2.67648476
C      2.82445470    -1.56456092     1.85342370
C      2.11474141    -0.66440569     0.87294276
H      1.09092539     1.60125931    -0.46632273
H     -0.63206224     1.67607141    -0.89803616
H     -0.12487648     1.95602001     0.78836785
H      0.47950796     0.08943695     2.06611308
H     -1.05431717    -1.84230437     1.62054672
H      0.18163844    -2.56857259     0.59652896
H      0.29683591    -2.12189614     3.62793903
H      0.43937760    -3.63049283     2.76084711
H      2.76955904    -3.00641787     3.37336432
H      3.90999559    -1.50246421     1.87496685
H      2.23210572    -1.04384466    -0.15279118
H      2.58420706     0.32685239     0.88225653
      17
Molecule      14978 -1625.78165276   COC1CCN=CO1
C     -0.10486345     1.37175135     0.01034970
O     -0.09141087    -0.04638124    -0.06185875
C      0.64372951    -0.56033948    -1.10990673
C      0.73268877    -2.06956811    -0.98313893
C      1.37416366    -2.64767768    -2.24932507
N      0.79926675    -2.11534168    -3.48126653
C      0.17975512    -1.01671778    -3.41277737
O     -0.01252472    -0.19835278    -2.34648777
H      0.91706815     1.77507076     0.06180007
H     -0.61827130     1.81279880    -0.85063694
H     -0.63880783     1.63424543     0.92543562
H      1.64534861    -0.09780449    -1.14863580
H      1.30041508    -2.32654450    -0.08455702
H     -0.28503807    -2.45407094    -0.85905463
H      2.45607012    -2.45602402    -2.26005376
H      1.26169230    -3.73659229    -2.26368900
H     -0.29825673    -0.58987930    -4.29279191
      17
Molecule      14979 -1617.74953156   COC1COC=NC1
C     -0.08702593     1.38652301    -0.00286545
O      0.07204559    -0.01701264    -0.01694332
C      0.71207449    -0.55382849     1.12272779
C     -0.27915823    -0.77327462     2.27035234
O      0.35258691    -1.43737787     3.37272413
C      1.23618496    -2.41028422     3.03287658
N      1.70131143    -2.71356053     1.89856237
C      1.31038785    -1.90803737     0.74468686
H      0.87993575     1.90065978     0.10404514
H     -0.53157991     1.66651155    -0.96072982
H     -0.75210421     1.73024617     0.80248975
H      1.51270497     0.11943782     1.46813937
H     -0.67364528     0.16306750     2.67032763
H     -1.11788574    -1.38196253     1.90941225
H      1.53954628    -2.95580661     3.92447818
H      0.57762685    -2.46134124     0.14347539
H      2.18942563    -1.76817549     0.10744480
      18
Molecule      14980 -1734.50206084   OCC1CC=CCO1
O      0.02545927     1.41165205     0.07381939
C      0.04577629     0.00145954     0.00939050
C     -1.36321847    -0.57650763    -0.02740165
C     -1.40943236    -2.10487434    -0.08862309
C     -2.79171573    -2.59942678     0.25067044
C     -3.69555551    -1.81051635     0.82573732
C     -3.37879280    -0.39456505     1.21943006
O     -1.99409252    -0.10572106     1.16489382
H     -0.59861358     1.62598357     0.77798813
H      0.58553047    -0.27650059    -0.90208234
H      0.58266778    -0.43567699     0.86776571
H     -1.89370984    -0.15962062    -0.89954971
H     -1.12326551    -2.43994022    -1.09376468
H     -0.66913068    -2.53481683     0.60138719
H     -3.03630655    -3.62813092     0.00039681
H     -4.70226775    -2.16095230     1.03641457
H     -3.94673399     0.31134710     0.58554492
H     -3.68719570    -0.20623866     2.25491921
      20
Molecule      14981 -1922.18700547   OCC1CCC=CC1
O     -0.02480329     1.43514219     0.07976413
C      0.03000087     0.01780119    -0.01006200
C     -1.39453243    -0.52401252     0.02235758
C     -1.42042814    -2.05113232    -0.13714707
C     -2.86051873    -2.57489748    -0.23858816
C     -3.76565383    -1.93984453     0.78528929
C     -3.43370980    -0.85365488     1.48200464
C     -2.13350525    -0.11321718     1.30731065
H      0.87548415     1.77097959     0.10674653
H      0.52471344    -0.30021192    -0.94240455
H      0.60457832    -0.41077259     0.82890485
H     -1.92906170    -0.08134539    -0.83006042
H     -0.84550946    -2.35637532    -1.01952134
H     -0.93029108    -2.50950074     0.73265261
H     -3.25904460    -2.38942544    -1.24754474
H     -2.87182876    -3.66597116    -0.11961424
H     -4.73307733    -2.41034851     0.94604062
H     -4.12631823    -0.45721212     2.22136801
H     -1.48515047    -0.29357989     2.17996648
H     -2.30981972     0.96740289     1.30000772
      17
Molecule      14982 -1626.89171701   OCC1CCN=CO1
O      0.06368256     1.41010105     0.06747546
C      0.05827857    -0.00051978     0.02116118
C     -1.35317985    -0.56397449    -0.07657892
C     -1.43057419    -2.08487272    -0.11814831
C     -2.89889707    -2.51490140    -0.01896942
N     -3.63050462    -1.82398841     1.03980613
C     -3.15680842    -0.74016062     1.48079060
O     -2.04903573    -0.05950845     1.08802721
H     -0.51787032     1.66114926     0.79421095
H      0.62663617    -0.29362854    -0.86774864
H      0.55567424    -0.44027984     0.90087579
H     -1.84831981    -0.13187442    -0.95684569
H     -0.96911566    -2.45744576    -1.03856483
H     -0.86453018    -2.49751322     0.72564020
H     -3.41611551    -2.33634605    -0.97114742
H     -2.97184824    -3.59145499     0.16859605
H     -3.64250406    -0.20855017     2.29737918
      17
Molecule      14983 -1622.87377388   OCC1COC=NC1
O     -0.05794324     1.43648026    -0.00302308
C      0.01349201     0.01848566     0.03081596
C     -1.40767843    -0.52889320     0.01017247
C     -2.14380342    -0.12418069    -1.26470350
O     -3.46583541    -0.68249991    -1.30504964
C     -3.59612604    -1.92721303    -0.78950068
N     -2.75590450    -2.63491209    -0.16337508
C     -1.44436153    -2.05909623     0.12019700
H      0.83737448     1.78704339    -0.00941808
H      0.57158589    -0.37273656    -0.83664476
H      0.52858710    -0.33631780     0.93759472
H     -1.94853071    -0.09959021     0.86287591
H     -2.26581923     0.95659638    -1.33671839
H     -1.59299513    -0.47279888    -2.14995448
H     -4.60132899    -2.29958301    -0.98004402
H     -0.71072936    -2.50927327    -0.56471824
H     -1.15022371    -2.37624457     1.12749112
      22
Molecule      14984 -2110.03761260   CCC1CCCC=C1
C     -0.15475158     1.57495119    -0.03733150
C      0.01067916     0.05248418    -0.00425002
C      0.78404157    -0.48616494     1.21819792
C      0.63511223    -2.01328793     1.33660401
C      1.59399444    -2.59947114     2.37887315
C      3.05412854    -2.32696664     1.99111192
C      3.24744076    -0.91284671     1.50914434
C      2.24433999    -0.09532778     1.18832617
H      0.80761907     2.09363699    -0.09036119
H     -0.74011727     1.88588040    -0.90841888
H     -0.67490466     1.93455080     0.85772178
H     -0.98391872    -0.41207583    -0.01038329
H      0.51246615    -0.28714788    -0.91988262
H      0.32603387    -0.02839189     2.11134946
H     -0.40335025    -2.26490504     1.58140129
H      0.84455563    -2.46697523     0.35765280
H      1.38815837    -2.14043138     3.35459055
H      1.42573249    -3.67552126     2.49609720
H      3.71825491    -2.52323031     2.84262220
H      3.37476017    -3.02822435     1.20566132
H      4.27275047    -0.55712582     1.43043692
H      2.47332625     0.92016221     0.87334352
      19
Molecule      14985 -1813.51617065   CCC1CCOC=N1
C     -0.01593994     1.56687523     0.05267304
C      0.02301182     0.03834023     0.01078116
C      0.67599739    -0.51728127    -1.26263973
C      0.84126925    -2.04203352    -1.21676049
C      1.26216657    -2.54218660    -2.59173770
O      0.34491804    -2.10511458    -3.60759526
C     -0.21131020    -0.88545705    -3.41191499
N     -0.10636326    -0.09688305    -2.43017851
H      0.99616009     1.98782843     0.05473658
H     -0.53972540     1.95797445    -0.82277999
H     -0.52631331     1.92386960     0.95244423
H      0.57039173    -0.34930892     0.87980999
H     -0.99652450    -0.36256171     0.07618885
H      1.67222332    -0.05717279    -1.35495892
H      1.58398935    -2.34139980    -0.46972466
H     -0.11236801    -2.50598076    -0.93651517
H      2.26247693    -2.17165321    -2.85140335
H      1.27508593    -3.63304781    -2.65351053
H     -0.82624143    -0.62512409    -4.27229204
      20
Molecule      14986 -1917.85781764   CCC1COCC=C1
C      0.05146075     1.57359584     0.15221604
C     -0.00108158     0.05122452    -0.00773131
C      0.66340332    -0.47330520    -1.29580391
C      0.82637352    -1.99839186    -1.23998835
O      1.27232456    -2.52899933    -2.47512296
C      0.32574044    -2.36158310    -3.51147781
C     -0.28990667    -0.99037220    -3.53350134
C     -0.11351531    -0.12013415    -2.54189875
H      1.08625617     1.93329983     0.16062159
H     -0.47103587     2.08963881    -0.65957502
H     -0.41681713     1.88465540     1.09115642
H      0.49741997    -0.41345330     0.85338259
H     -1.04408180    -0.28996790     0.02168920
H      1.66728023    -0.02575759    -1.36110863
H      1.57598525    -2.28598735    -0.49650736
H     -0.13391695    -2.45797450    -0.94767123
H      0.86193119    -2.55654831    -4.44837656
H     -0.46980063    -3.12758543    -3.43852925
H     -0.88934670    -0.74053426    -4.40536440
H     -0.55181292     0.87252574    -2.60445957
      20
Molecule      14987 -1921.45281939   CCC1OCCC=C1
C     -0.07543663     1.54882885     0.01936601
C      0.00521392     0.02064297     0.02352737
C      0.77125190    -0.53785239     1.22780649
O      0.09098590    -0.09997739     2.39653934
C      0.52169046    -0.75510932     3.57627653
C      0.17478078    -2.24514321     3.53513255
C      0.59782696    -2.82211753     2.21000133
C      0.89529868    -2.04008483     1.17511611
H      0.92440031     1.99612850    -0.01958887
H     -0.63671380     1.90960641    -0.84789791
H     -0.56888635     1.91117563     0.92420051
H     -1.00126305    -0.41395951     0.03037817
H      0.49937749    -0.33424224    -0.88919498
H      1.78921837    -0.09845986     1.21917882
H      1.60978670    -0.63191627     3.70600480
H      0.02405854    -0.24798183     4.40790942
H      0.67603345    -2.76737873     4.36029989
H     -0.90346241    -2.38853708     3.68951066
H      0.66905729    -3.90315093     2.12189441
H      1.23941779    -2.46103066     0.23354871
      20
Molecule      14988 -1917.30874686   COC1CCCC=C1
C     -0.08457314     1.39208132     0.00763727
O      0.08973887    -0.00346491     0.04255511
C      0.68017113    -0.55470217    -1.13317081
C      1.31752114    -1.88744356    -0.74017027
C      1.73076418    -2.68305668    -1.98293832
C      0.51315371    -3.00862512    -2.86166175
C     -0.42189218    -1.83444957    -2.98795489
C     -0.34206873    -0.74040512    -2.23163125
H      0.87117850     1.91793974    -0.14886892
H     -0.78329459     1.71734528    -0.77794231
H     -0.49516677     1.69053063     0.97583343
H      1.46939060     0.13666430    -1.48159042
H      2.17235447    -1.70409460    -0.08191819
H      0.57805081    -2.45116379    -0.15861621
H      2.44978628    -2.09403375    -2.56733190
H      2.24642321    -3.60397705    -1.69157464
H      0.83647581    -3.33700993    -3.85771445
H     -0.03980487    -3.86187435    -2.44030328
H     -1.20357477    -1.90929084    -3.74132162
H     -1.04682763     0.07373006    -2.38073392
      18
Molecule      14989 -1724.27804906   COC1COCC=C1
C     -0.00637945     1.39672410    -0.00877455
O     -0.06541453    -0.00846783     0.06865117
C      0.67333835    -0.56736582     1.14739800
C      0.06363553    -1.94366536     1.42989879
O      0.86221859    -2.66777256     2.34516867
C      2.13836110    -2.99229937     1.82752159
C      2.79350348    -1.85128620     1.10100711
C      2.13573294    -0.73239219     0.80862605
H      1.01307840     1.76896142    -0.18958051
H     -0.63779040     1.70006677    -0.84762450
H     -0.38496500     1.86989336     0.91087271
H      0.55676563     0.07212510     2.03870147
H     -0.92621896    -1.84651411     1.88185779
H     -0.04281247    -2.47757317     0.47261342
H      2.74606624    -3.30420307     2.68550993
H      2.07075433    -3.86642730     1.15286537
H      3.83275039    -1.99012490     0.81334561
H      2.62643199     0.08506931     0.28780184
      18
Molecule      14990 -1733.40893934   COC1OCCC=C1
C      0.28998609     1.41415874    -0.05356318
O      0.39028984     0.00145368    -0.01326406
C      0.51576295    -0.58915023    -1.28677692
O      1.73306270    -0.25584823    -1.91529927
C      2.84031728    -1.01234774    -1.42918838
C      2.67062378    -2.48987541    -1.77563077
C      1.29245198    -2.94420964    -1.37581006
C      0.32061294    -2.07290175    -1.12128508
H      1.17989444     1.87058758    -0.50221460
H     -0.59411123     1.73524826    -0.62559610
H      0.18754781     1.75659481     0.97852220
H     -0.25317848    -0.17266874    -1.95817862
H      3.72917032    -0.58275765    -1.89788275
H      2.92596475    -0.89016069    -0.34098849
H      2.82899316    -2.65544313    -2.85046793
H      3.43400378    -3.08212761    -1.25607293
H      1.10913385    -4.01226864    -1.29227516
H     -0.66471332    -2.38805448    -0.79379840
      20
Molecule      14991 -1922.06150358   OCC1CCCC=C1
O     -0.03304319     1.44784087     0.00605074
C      0.02841103     0.02830186    -0.00265423
C     -1.40254399    -0.51460538     0.03773154
C     -1.42225528    -2.03735146    -0.17081586
C     -2.80343455    -2.62295944     0.14699438
C     -3.18914840    -2.36026569     1.60983267
C     -2.86893088    -0.94848138     2.02865748
C     -2.09394587    -0.12560934     1.32291121
H      0.86157222     1.78855942     0.09301544
H      0.53328512    -0.33953565    -0.91084737
H      0.58861277    -0.35184658     0.86675758
H     -1.92852303    -0.03274761    -0.80132981
H     -1.12743564    -2.27941026    -1.19831296
H     -0.67495183    -2.50121777     0.48872264
H     -3.54839903    -2.15816749    -0.51152724
H     -2.82278931    -3.69743643    -0.06470447
H     -4.25752869    -2.56055165     1.76171888
H     -2.66512733    -3.06656255     2.27180494
H     -3.30918057    -0.60145245     2.96123064
H     -1.91429513     0.88950705     1.66516191
      17
Molecule      14992 -1627.49663614   OCC1CCOC=N1
O      0.05351272     1.39909469     0.09406977
C      0.06547949     0.00042759    -0.06372972
C     -1.35866966    -0.57004351    -0.01571703
C     -1.41074506    -2.09543909    -0.12661633
C     -2.81278078    -2.56701030     0.23932427
O     -3.20748212    -2.07543047     1.53231424
C     -2.75362482    -0.84732206     1.86273642
N     -1.96215725    -0.08872697     1.23207064
H     -0.55274068     1.55834089     0.83161395
H      0.52770662    -0.21949191    -1.03278962
H      0.67001975    -0.49322608     0.71701248
H     -1.91554087    -0.11576022    -0.84732034
H     -1.15781578    -2.43401836    -1.13660072
H     -0.68543047    -2.54340532     0.56338953
H     -3.54621426    -2.21524063    -0.49712630
H     -2.88453286    -3.65496719     0.30429638
H     -3.17220338    -0.54489671     2.82113342
      18
Molecule      14993 -1729.24604152   OCC1COCC=C1
O     -0.05262740     1.44442863    -0.03086602
C      0.02081121     0.02628170    -0.01982487
C     -1.40759481    -0.51787606     0.04338569
C     -1.42298428    -2.04500171    -0.10048682
O     -2.70870054    -2.57707579     0.16021985
C     -3.11997072    -2.38324270     1.49994429
C     -2.84609790    -0.99488673     2.00803833
C     -2.09027724    -0.13319521     1.33260322
H      0.84116163     1.79387173     0.02650899
H      0.52017502    -0.35144578    -0.92725506
H      0.59244177    -0.33651764     0.84947875
H     -1.95071073    -0.07469611    -0.80344061
H     -1.16786743    -2.35113317    -1.11947973
H     -0.67794816    -2.48924136     0.58307300
H     -4.19594107    -2.59495391     1.51894455
H     -2.64017951    -3.12779091     2.16342400
H     -3.30068559    -0.72605192     2.95824377
H     -1.91866222     0.87539838     1.69528973
      18
Molecule      14994 -1734.18705108   OCC1OCCC=C1
O      0.05708764     1.38657459    -0.10318615
C      0.04585592    -0.02049754     0.00133965
C     -1.38476427    -0.56073771     0.08393800
O     -2.03023855    -0.07486981    -1.08952946
C     -3.27470391    -0.70242303    -1.35357453
C     -3.08040538    -2.18912407    -1.65964399
C     -2.17976575    -2.80733797    -0.62263797
C     -1.43301929    -2.05996136     0.18704034
H     -0.56669119     1.59987917    -0.80757359
H      0.55069657    -0.49991090    -0.85243846
H      0.59363567    -0.28343104     0.91234091
H     -1.86279775    -0.10715182     0.97207628
H     -3.94889541    -0.58414534    -0.49023891
H     -3.71358748    -0.16915453    -2.20133410
H     -4.05425860    -2.69494814    -1.67371918
H     -2.65242545    -2.31712237    -2.66318652
H     -2.16659293    -3.89076945    -0.53906333
H     -0.81750689    -2.51088552     0.96151560
      24
Molecule      14995 -2243.86530204   CCC1CCCCC1
C      0.10536882     1.57108712     0.05347139
C      0.00562351     0.04257745     0.00389920
C     -1.42822946    -0.51352894    -0.01887912
C     -2.20165805    -0.12021302    -1.29054839
C     -3.62140684    -0.70677307    -1.31240276
C     -3.60610276    -2.23152798    -1.14209362
C     -2.84465822    -2.63703220     0.12678103
C     -1.42825326    -2.04443858     0.14422651
H      1.14881988     1.89277139     0.13097547
H     -0.31445800     2.03988384    -0.84174613
H     -0.43059656     1.97389263     0.92061007
H      0.54726883    -0.33179971    -0.87613908
H      0.52575640    -0.37470756     0.87617802
H     -1.96625235    -0.08758531     0.84360122
H     -2.25236477     0.96969227    -1.38624000
H     -1.64535944    -0.48312674    -2.16786319
H     -4.20831649    -0.25901612    -0.49800427
H     -4.12788438    -0.43205438    -2.24491232
H     -4.62943730    -2.62311088    -1.11455705
H     -3.12089134    -2.68808510    -2.01628136
H     -3.39600931    -2.28029293     1.00814454
H     -2.79788711    -3.72886910     0.21219605
H     -0.84031803    -2.48779613    -0.67326028
H     -0.91532922    -2.31806947     1.07449429
      22
Molecule      14996 -2056.27071877   CCC1CCCCO1
C     -0.05281250     1.56521074     0.00497145
C      0.01405545     0.03612882    -0.01154404
C      0.71966696    -0.52661181    -1.24231329
C      0.86775067    -2.05314371    -1.20856196
C      1.48241550    -2.57168206    -2.51634035
C      0.70170665    -2.02713216    -3.72062106
C      0.56581497    -0.50739172    -3.60935075
O     -0.03235799    -0.12198623    -2.38436172
H      0.95127438     2.00419624     0.02208669
H     -0.56511276     1.93565309    -0.88612901
H     -0.58919300     1.92717300     0.88742208
H      0.53806652    -0.32980827     0.88005674
H     -0.99895443    -0.38356602     0.02293791
H      1.73050994    -0.07996040    -1.31199343
H      1.48241011    -2.34409589    -0.34877095
H     -0.12632663    -2.49579884    -1.06278528
H      2.52756193    -2.23869420    -2.58256000
H      1.50196026    -3.66669849    -2.52715627
H      1.19637746    -2.28770051    -4.66351544
H     -0.30189497    -2.46965230    -3.74469135
H      1.56016094    -0.03626878    -3.70795591
H     -0.07348979    -0.10434557    -4.40091342
      22
Molecule      14997 -2052.58723819   CCC1CCCOC1
C      0.07285599     1.57489588    -0.02440456
C     -0.00690078     0.04419414     0.01322095
C     -1.43268024    -0.52745397     0.03744472
C     -1.43528566    -2.05573788    -0.13997590
C     -2.85514501    -2.62350607    -0.01400757
C     -3.50363772    -2.12820888     1.27960849
O     -3.49537046    -0.71348921     1.35959121
C     -2.18347900    -0.17835851     1.33168500
H      1.11133473     1.90967356    -0.11029487
H     -0.47764503     1.97733989    -0.88213469
H     -0.34248502     2.03238785     0.87895794
H      0.51050734    -0.36105409    -0.86597991
H      0.54654866    -0.33225813     0.88489927
H     -2.00071124    -0.08537236    -0.79428735
H     -0.99276940    -2.32612474    -1.10576378
H     -0.79450671    -2.50483027     0.63328156
H     -3.46531283    -2.29332710    -0.86370015
H     -2.84293830    -3.71966262    -0.02770297
H     -4.55305668    -2.43116813     1.34349011
H     -2.97472701    -2.55744350     2.14971258
H     -1.60422133    -0.54832588     2.19844436
H     -2.30160032     0.90230171     1.44694373
      22
Molecule      14998 -2052.85581224   CCC1CCOCC1
C      0.09697085     1.56992520     0.04063778
C      0.00740612     0.04052904     0.00876992
C     -1.42319145    -0.51912416    -0.02057425
C     -2.19958728    -0.14313266    -1.29495308
C     -3.57546786    -0.81480092    -1.31388795
O     -3.48353945    -2.22283409    -1.18759830
C     -2.85549505    -2.60474097     0.02389711
C     -1.43336949    -2.05031816     0.12853439
H      1.13795327     1.89905394     0.11726355
H     -0.32316957     2.02418233    -0.86209488
H     -0.44435618     1.97985267     0.90100163
H      0.55733065    -0.34201613    -0.86213699
H      0.52008528    -0.36571884     0.89069043
H     -1.96870321    -0.09696797     0.83891770
H     -2.32857322     0.94191066    -1.37524853
H     -1.63250861    -0.47004258    -2.17684150
H     -4.19994655    -0.40418188    -0.49994855
H     -4.09439406    -0.62662131    -2.25864241
H     -3.45502634    -2.25705658     0.88449519
H     -2.85694643    -3.69886340     0.03715279
H     -0.81949048    -2.49897599    -0.66368328
H     -0.99178501    -2.34767607     1.08775674
      20
Molecule      14999 -1868.82862030   CCC1CCOCO1
C     -0.05252618     1.56525558     0.00312291
C      0.00889744     0.03577506    -0.01233625
C      0.71579422    -0.52668887    -1.23982906
C      0.84514266    -2.05521816    -1.23403259
C      1.38437246    -2.52408320    -2.58835342
O      0.59971497    -1.99345367    -3.64817441
C      0.55037707    -0.59379866    -3.58038167
O     -0.02786110    -0.12349100    -2.39351045
H      0.95265411     2.00133812     0.02218992
H     -0.56279849     1.93802672    -0.88828505
H     -0.58985365     1.92819967     0.88427303
H      0.53074763    -0.33299312     0.87944253
H     -1.00491011    -0.38137975     0.01904900
H      1.72885928    -0.08717954    -1.30923223
H      1.50989148    -2.38061717    -0.42563625
H     -0.14292343    -2.49714859    -1.06323062
H      2.43478464    -2.20574332    -2.70680465
H      1.34811701    -3.61205604    -2.68691701
H      1.57251517    -0.17910361    -3.68770020
H     -0.08258097    -0.25492910    -4.40314020
      20
Molecule      15000 -1863.58013110   CCC1COCCO1
C     -0.03469396     1.55410967     0.01348263
C      0.02169143     0.02436353    -0.01594479
C      0.71913944    -0.52566164    -1.25462077
C      0.82978005    -2.05133076    -1.24890038
O      1.40580634    -2.53079609    -2.45383398
C      0.65838526    -2.10463811    -3.58140084
C      0.55188626    -0.58411832    -3.60422205
O     -0.02511752    -0.10935821    -2.39915021
H      0.97206179     1.98594711     0.03276430
H     -0.54636908     1.93552536    -0.87333385
H     -0.56799598     1.91050539     0.89973776
H      0.54787423    -0.35172828     0.87041973
H     -0.99423730    -0.38763168     0.01952049
H      1.74079663    -0.11059775    -1.32501719
H      1.47877690    -2.39145699    -0.43613238
H     -0.17389682    -2.48659629    -1.10537020
H      1.18057970    -2.47663801    -4.46832046
H     -0.35329413    -2.54288023    -3.55706216
H      1.55476184    -0.14851843    -3.74500432
H     -0.09423648    -0.24707350    -4.42105660
      20
Molecule      15001 -1864.97822220   CCC1COCOC1
C     -0.09517637     1.55650904     0.06791232
C      0.01405200     0.02933369    -0.01239730
C      0.75107498    -0.48949552    -1.25385903
C      2.23986199    -0.11228418    -1.27697788
O      2.90011445    -0.70809499    -2.38599535
C      2.75018432    -2.10162496    -2.37710026
O      1.41059130    -2.50560060    -2.46348297
C      0.65996035    -2.01832841    -1.35982991
H      0.88624132     2.03447737     0.14824388
H     -0.59074223     1.96353849    -0.82019268
H     -0.67813210     1.86012276     0.94271568
H      0.51135366    -0.35147813     0.89030689
H     -0.99570456    -0.40166223    -0.00265084
H      0.28867700    -0.06810679    -2.15598056
H      2.38890646     0.96535813    -1.37567396
H      2.71780300    -0.43841383    -0.33521078
H      3.26014351    -2.48578728    -3.26272981
H      3.20783113    -2.52033397    -1.45833170
H      1.02716781    -2.47836187    -0.42454730
H     -0.37183379    -2.34697269    -1.51405843
      20
Molecule      15002 -1870.75632939   CCC1OCCCO1
C     -0.03578325     1.51755645     0.03424687
C      0.02394960    -0.00991004    -0.02055187
C      0.74319130    -0.53129838    -1.25172518
O      2.08051220    -0.08530920    -1.21574206
C      2.82082631    -0.53683189    -2.34101112
C      2.77698133    -2.06372315    -2.42871690
C      1.31391781    -2.50895793    -2.37495107
O      0.66103115    -1.93805875    -1.24951889
H      0.96995435     1.94487656     0.03362435
H     -0.57517911     1.92648718    -0.82758448
H     -0.55203216     1.85365680     0.93806145
H      0.54444746    -0.40950302     0.85633088
H     -0.98249410    -0.44078617    -0.02268922
H      0.27125024    -0.15071578    -2.18187568
H      2.40704640    -0.09408582    -3.26366186
H      3.84006494    -0.16226425    -2.21480940
H      3.25371424    -2.41259673    -3.35163608
H      3.31835928    -2.49156852    -1.57854116
H      0.79483232    -2.20733588    -3.30147650
H      1.21916405    -3.59326559    -2.27341938
      22
Molecule      15003 -2052.21324254   COC1CCCCC1
C      0.04196872     1.37863328     0.11288387
O     -0.10728857    -0.00796604    -0.07448069
C      0.61088348    -0.54462816    -1.17638466
C      2.11627567    -0.67324463    -0.89609514
C      2.84475025    -1.36567996    -2.05893678
C      2.22480288    -2.73385078    -2.37467472
C      0.71867009    -2.60982941    -2.64519206
C     -0.00481549    -1.90981149    -1.48622522
H      1.06364002     1.66432594     0.40357102
H     -0.22594619     1.94336146    -0.79475371
H     -0.63753915     1.66971567     0.91840153
H      0.47088378     0.11580568    -2.05218061
H      2.55763737     0.31199481    -0.71054979
H      2.24009150    -1.25703613     0.02564267
H      2.78954934    -0.72895553    -2.95315786
H      3.90942882    -1.47201695    -1.82287086
H      2.72967328    -3.19099284    -3.23321796
H      2.38483989    -3.40809547    -1.52201153
H      0.56413446    -2.03707233    -3.57036142
H      0.27790478    -3.59789506    -2.81766244
H      0.05783926    -2.52411418    -0.57840321
H     -1.06951827    -1.78099681    -1.70665762
      20
Molecule      15004 -1867.45374705   COC1CCCCO1
C     -0.02278196     1.38334498     0.06823799
O     -0.01881860    -0.03379895     0.05004724
C     -1.28097602    -0.60540989     0.05049332
C     -1.14053600    -2.11267180    -0.13281379
C     -2.51363696    -2.79190723    -0.01994903
C     -3.22396177    -2.35441018     1.26899180
C     -3.23035159    -0.82754363     1.36801855
O     -1.91533993    -0.30035974     1.28569444
H      1.01923101     1.70291417    -0.00038426
H     -0.57864398     1.78983581    -0.79060157
H     -0.46538484     1.77329848     0.99072541
H     -1.89943845    -0.17519672    -0.76721880
H     -0.67200650    -2.31723448    -1.10051094
H     -0.46364175    -2.47521209     0.64890079
H     -3.13058948    -2.51261176    -0.88528124
H     -2.40397996    -3.88049907    -0.05518849
H     -4.25209879    -2.73285613     1.29968093
H     -2.69809248    -2.76118989     2.14121434
H     -3.85997634    -0.40276022     0.56600667
H     -3.63574645    -0.48679048     2.32494659
      20
Molecule      15005 -1859.98638437   COC1CCCOC1
C     -0.11670397     1.38329284     0.00016516
O      0.08359765    -0.01224672     0.03175578
C      0.70358084    -0.55022896    -1.12338647
C      1.31463998    -1.89867977    -0.74408831
C      1.86308312    -2.60898487    -1.99053134
C      0.79409067    -2.66118259    -3.08265870
O      0.29938222    -1.36742150    -3.39060517
C     -0.30438448    -0.74672311    -2.27029366
H      0.82839829     1.92425320    -0.16310010
H     -0.82902761     1.69557137    -0.77717192
H     -0.52227591     1.67101900     0.97347131
H      1.50016870     0.12705922    -1.47457695
H      2.09332249    -1.75429951     0.01131368
H      0.52728588    -2.50688597    -0.27971916
H      2.73603274    -2.06867086    -2.37679550
H      2.19351536    -3.62422654    -1.74328133
H      1.19704608    -3.06212923    -4.01718256
H     -0.03689164    -3.31417199    -2.76286013
H     -1.14902447    -1.34782491    -1.89193163
H     -0.69955842     0.20870537    -2.62625857
      20
Molecule      15006 -1860.82222699   COC1CCOCC1
C     -0.15335799     1.36919565     0.01908718
O      0.14572794    -0.00453568    -0.06448826
C      0.73625108    -0.55646036     1.09952524
C     -0.25509507    -0.73247640     2.26014946
C      0.40382022    -1.51638596     3.40067350
O      0.89672845    -2.76993807     2.96595544
C      1.87500661    -2.63047558     1.95062215
C      1.31834717    -1.91616208     0.71538572
H      0.73553974     1.96360516     0.28486707
H     -0.50154596     1.68255865    -0.96840730
H     -0.94435774     1.58962800     0.75068616
H      1.55783467     0.10290691     1.43595877
H     -0.60350713     0.23479475     2.63868676
H     -1.12870924    -1.28361377     1.89324748
H      1.22341102    -0.91990244     3.84013907
H     -0.31573683    -1.72778163     4.19672273
H      2.74825411    -2.07936409     2.34289728
H      2.20600583    -3.64237696     1.70088725
H      0.52234650    -2.52283074     0.26906305
H      2.10223568    -1.79030987    -0.03886100
      18
Molecule      15007 -1673.92794428   COC1COCCO1
C     -0.05524809     1.37765523    -0.00447920
O     -0.02573329    -0.04039880    -0.05269612
C      0.61879155    -0.55705637    -1.15948812
C      0.71415937    -2.07257134    -0.99783219
O      1.27643201    -2.65997850    -2.15951028
C      0.52645639    -2.33745335    -3.32018038
C      0.43732396    -0.82497212    -3.48755320
O     -0.13301741    -0.24103782    -2.32525679
H      0.96238800     1.79513839    -0.02233828
H     -0.62455105     1.79475396    -0.84153133
H     -0.53646082     1.65078989     0.93663267
H      1.63448357    -0.12566537    -1.27241157
H      1.36667192    -2.32928729    -0.15995008
H     -0.29698301    -2.46096796    -0.80051676
H      1.04273206    -2.79842281    -4.16772110
H     -0.48907878    -2.75986534    -3.25001895
H      1.44406384    -0.41479019    -3.67013384
H     -0.20845236    -0.55462752    -4.32832971
      18
Molecule      15008 -1671.42669154   COC1COCOC1
C      0.02017864     1.37232542     0.07362634
O     -0.06382262    -0.02981534    -0.07104083
C      0.62717166    -0.55072834    -1.18679986
C      2.13141783    -0.72790910    -0.91534373
O      2.73987591    -1.44180154    -1.98225276
C      2.12227013    -2.68747475    -2.17283823
O      0.76719748    -2.57406787    -2.51509237
C      0.02887215    -1.92828041    -1.48824999
H      1.04453937     1.71610262     0.27615550
H     -0.34829534     1.89297916    -0.82316183
H     -0.60997937     1.64422220     0.92375503
H      0.49655449     0.09495472    -2.06867772
H      2.65448471     0.22847227    -0.83986200
H      2.25316374    -1.26812834     0.03853809
H      2.62597081    -3.16906533    -3.01290104
H      2.22703367    -3.29962924    -1.25575189
H      0.03617509    -2.52796195    -0.56300210
H     -1.00318680    -1.84132787    -1.83452729
      22
Molecule      15009 -2055.69968515   OCC1CCCCC1
O     -0.02915317     1.44508593    -0.00903093
C      0.03005522     0.02469411     0.00926989
C     -1.39464049    -0.52102214    -0.01080824
C     -2.14891074    -0.10294724    -1.28390322
C     -3.57953968    -0.65859896    -1.30612201
C     -3.59181118    -2.18467654    -1.13963925
C     -2.83662316    -2.61279181     0.12650395
C     -1.40734865    -2.05010723     0.14974598
H      0.86896186     1.78352726    -0.06176225
H      0.58315106    -0.35996507    -0.86446846
H      0.55183569    -0.33580652     0.91104427
H     -1.91560830    -0.08091277     0.85273361
H     -2.15221256     0.98745357    -1.36483313
H     -1.59963900    -0.48149210    -2.15937241
H     -4.15754523    -0.20151158    -0.49066067
H     -4.08146811    -0.37340966    -2.23781830
H     -4.62166404    -2.55866195    -1.11084494
H     -3.11688667    -2.64708003    -2.01648855
H     -3.37924164    -2.25011876     1.01061151
H     -2.81157168    -3.70574024     0.20501742
H     -0.82763122    -2.50238664    -0.66863969
H     -0.90376576    -2.33680253     1.08128339
      20
Molecule      15010 -1869.05201367   OCC1CCCCO1
O      0.02532143     1.40926574     0.12279345
C      0.04393023     0.00392191    -0.01446837
C     -1.36596382    -0.57467512    -0.03306006
C     -1.41081307    -2.09977575    -0.14761573
C     -2.85409553    -2.60654681    -0.00580064
C     -3.49769910    -2.03281647     1.26505397
C     -3.33329023    -0.51239732     1.29821493
O     -1.96919627    -0.13662408     1.18640252
H     -0.59041848     1.58636623     0.84453620
H      0.55116241    -0.22574108    -0.95756205
H      0.61210627    -0.47485542     0.80039637
H     -1.91771163    -0.12587649    -0.87823358
H     -0.98204984    -2.41042052    -1.10735601
H     -0.78566306    -2.53117610     0.64478597
H     -3.43672494    -2.28981129    -0.88162647
H     -2.87829914    -3.70115695     0.00747797
H     -4.56160985    -2.29034144     1.31883789
H     -3.01328444    -2.45842246     2.15250331
H     -3.91609371    -0.05288215     0.48122784
H     -3.68963063    -0.09095914     2.24289307
      20
Molecule      15011 -1864.25219374   OCC1CCCOC1
O     -0.05662338     1.44125156     0.04037496
C      0.01708802     0.02307129    -0.01400261
C     -1.40170724    -0.53269430     0.01078535
C     -1.41814121    -2.06093847    -0.15061550
C     -2.84752823    -2.60055632    -0.00482585
C     -3.47944832    -2.07610079     1.28663195
O     -3.45243132    -0.66139642     1.34699447
C     -2.13360961    -0.14538816     1.30428981
H      0.83842004     1.79045208     0.07333733
H      0.52756455    -0.31448529    -0.93068648
H      0.58640355    -0.37781675     0.84191201
H     -1.95150102    -0.08190971    -0.82616865
H     -0.99015260    -2.35145622    -1.11710904
H     -0.78042850    -2.51228983     0.62385165
H     -3.45717383    -2.27134385    -0.85505073
H     -2.85371949    -3.69667741    -0.00323063
H     -4.53191287    -2.36578237     1.36102654
H     -2.95002361    -2.50093852     2.15874917
H     -1.55509402    -0.51162330     2.17323980
H     -2.21830628     0.93930346     1.38879420
      20
Molecule      15012 -1864.57410610   OCC1CCOCC1
O     -0.03378556     1.44214373    -0.02683433
C      0.03304123     0.02321084     0.00812715
C     -1.38966039    -0.52398935    -0.01356957
C     -2.14893610    -0.12378582    -1.28874382
C     -3.53721549    -0.76487480    -1.30743419
O     -3.47041078    -2.17695559    -1.18357625
C     -2.85073233    -2.57553164     0.02555573
C     -1.41531242    -2.05305436     0.13499013
H      0.86266622     1.78600668    -0.07318576
H      0.59110264    -0.37019995    -0.85808869
H      0.54939529    -0.32702141     0.91711734
H     -1.91560679    -0.08523001     0.84749241
H     -2.23043666     0.96487137    -1.35637947
H     -1.58856414    -0.46707904    -2.16883022
H     -4.15376722    -0.34571452    -0.49225092
H     -4.05371739    -0.56719380    -2.25135864
H     -3.44074126    -2.21783787     0.88844740
H     -2.87433403    -3.66936777     0.03564095
H     -0.81075240    -2.51307959    -0.65784495
H     -0.98400334    -2.36205374     1.09521501
      18
Molecule      15013 -1681.13865559   OCC1CCOCO1
O      0.03292603     1.41206008     0.10253438
C      0.04743428     0.00461621    -0.00645461
C     -1.36301997    -0.56860682    -0.02836837
C     -1.42623835    -2.09551495    -0.11555338
C     -2.87054898    -2.55037602     0.11832911
O     -3.38033296    -1.99240480     1.32330179
C     -3.30007351    -0.59514918     1.30413839
O     -1.97874765    -0.13112033     1.18977455
H     -0.55411542     1.61141173     0.84162509
H      0.56116033    -0.24358335    -0.94123224
H      0.60579608    -0.46166111     0.82152885
H     -1.91265331    -0.12384413    -0.87599475
H     -1.07192357    -2.43941728    -1.09381013
H     -0.78012355    -2.52948968     0.65559212
H     -3.50487954    -2.24517131    -0.73133571
H     -2.94256177    -3.63562393     0.22307386
H     -3.90687420    -0.19344466     0.46947539
H     -3.68523829    -0.23599227     2.26048942
      18
Molecule      15014 -1675.50236554   OCC1COCCO1
O      0.02856484     1.39933448     0.10014457
C      0.04085681    -0.00760466    -0.01771415
C     -1.37326504    -0.57435843    -0.02617953
C     -1.43337954    -2.09854723    -0.09510721
O     -2.77074297    -2.55798644     0.02685586
C     -3.36109306    -2.10478259     1.23434558
C     -3.31872188    -0.58251629     1.31110373
O     -1.98023262    -0.12385772     1.18816989
H     -0.57748776     1.59402491     0.82538244
H      0.54523623    -0.25104194    -0.95892424
H      0.60907601    -0.47660361     0.80232590
H     -1.93041592    -0.15439182    -0.87964828
H     -1.06520043    -2.46079974    -1.05965200
H     -0.80815158    -2.52729906     0.70599678
H     -4.39280612    -2.46898642     1.23972287
H     -2.83123872    -2.53044546     2.10253565
H     -3.94157211    -0.15396349     0.50998444
H     -3.69070954    -0.22561832     2.27638793
      18
Molecule      15015 -1676.04516123   OCC1COCOC1
O     -0.06354085     1.42623637    -0.02225906
C      0.00836573     0.00902684     0.03533021
C     -1.41431607    -0.53376947     0.01668992
C     -2.16578475    -0.13657422    -1.26206268
O     -3.45135416    -0.74238623    -1.29828215
C     -3.35800738    -2.13530959    -1.19179623
O     -2.76991401    -2.55329937     0.01281835
C     -1.44265664    -2.06358702     0.13214980
H      0.83209698     1.77504716    -0.04560217
H      0.57263157    -0.39476020    -0.82231583
H      0.52147397    -0.32851839     0.95063648
H     -1.95897595    -0.11651977     0.87155987
H     -2.31758526     0.94201803    -1.31336672
H     -1.57994506    -0.44554605    -2.14687112
H     -4.37583999    -2.52986435    -1.20361726
H     -2.77920602    -2.53886852    -2.04678499
H     -0.80622381    -2.51149340    -0.65255729
H     -1.07067592    -2.40340150     1.10304529
      18
Molecule      15016 -1677.33030062   OCC1OCCCO1
O     -0.01144204     1.45144081     0.00923495
C     -0.02521634     0.04035607     0.00228509
C     -1.46185981    -0.45255851     0.01348023
O     -2.08626032    -0.00972347     1.19129775
C     -3.43550911    -0.44615171     1.27209705
C     -4.22041696     0.01365697     0.04248677
C     -3.45934504    -0.43291695    -1.20682808
O     -2.10874645     0.00275362    -1.14733059
H      0.90621269     1.73706926     0.00433641
H      0.45605683    -0.37440361    -0.89654314
H      0.47300289    -0.38340363     0.88755804
H     -1.45424867    -1.56391046     0.00748075
H     -3.46904754    -1.54752854     1.34975001
H     -3.84083378    -0.03031038     2.19810264
H     -5.23217952    -0.40704798     0.04997021
H     -4.29860975     1.10549825     0.04906742
H     -3.49448205    -1.53340540    -1.29557404
H     -3.88235714    -0.00725480    -2.12037647
      16
Molecule      15017 -1650.35868863   C#CC(C#C)C1CC1
C     -0.20527702    -1.09457400     0.09688247
C     -0.05575980     0.09570763     0.04343684
C      0.10208813     1.55339648    -0.04111566
C      1.51975276     1.93694038    -0.05022355
C      2.67344434     2.26925860    -0.07374697
C     -0.63662289     2.12366899    -1.25639173
C     -2.11277514     2.39646605    -1.16760649
C     -1.13152790     3.54333722    -1.22591162
H     -0.32921188    -2.14783433     0.15035752
H     -0.35871300     1.99328976     0.85633856
H      3.69568134     2.55631026    -0.08837248
H     -0.25666108     1.75053006    -2.20147472
H     -2.72419754     2.18959688    -2.03846962
H     -2.60909092     2.20019892    -0.22270896
H     -0.96795049     4.11836151    -0.32022339
H     -1.06648762     4.12709894    -2.13696874
      15
Molecule      15018 -1525.53764260   C#CC(C#C)C1CN1
C      0.05795227    -1.19301900    -0.18226987
C      0.04969086     0.00278255    -0.07648048
C      0.00227148     1.46580568     0.04288980
C      1.35322988     2.03230111     0.11752584
C      2.45557860     2.50857851     0.15707766
C     -0.83312360     2.07670329    -1.09970112
C     -0.68027267     3.49741082    -1.48549862
N     -0.23500889     2.41685982    -2.38841086
H      0.07358691    -2.25079240    -0.27608692
H     -0.51952907     1.70884653     0.98100930
H      3.43484475     2.91705260     0.21065316
H     -1.81148917     1.60855467    -1.17409639
H     -1.54370151     4.05933585    -1.82932841
H      0.07788921     4.08150557    -0.97205148
H      0.77819329     2.32881493    -2.32640626
      14
Molecule      15019 -1460.74979996   C#CC(C#C)C1CO1
C      0.04850117    -1.18679161    -0.20886456
C      0.05107338     0.00729085    -0.08656530
C      0.01061138     1.46789286     0.05317188
C      1.35625625     2.04618506     0.09762624
C      2.45274720     2.53131016     0.15516160
C     -0.87397269     2.08102941    -1.04529426
C     -0.67301480     3.43557543    -1.56636982
O     -0.29679844     2.27704939    -2.32207420
H      0.06137783    -2.24311516    -0.31812335
H     -0.49024376     1.69968974     1.00650440
H      3.42919917     2.94701851     0.19848556
H     -1.87672058     1.65266908    -1.05625964
H     -1.52584794     3.99023169    -1.95407371
H      0.15802626     4.03177637    -1.19733960
      15
Molecule      15020 -1518.87035449   C#CC(C#C)N1CC1
C     -0.20751854    -1.08520816     0.06257629
C     -0.04774445     0.10324905     0.01279084
C      0.11873496     1.56119681    -0.02459347
C      1.53592108     1.94261749    -0.05341758
C      2.68831278     2.27789326    -0.05818999
N     -0.57768182     2.11853338    -1.19897757
C     -2.00433242     2.37104855    -1.00912721
C     -1.03337376     3.49882165    -1.04969300
H     -0.33757243    -2.13863590     0.09895227
H     -0.31389862     1.96735658     0.91147622
H      3.71100152     2.56413105    -0.06932631
H     -2.63362414     2.14679457    -1.86464373
H     -2.44356725     2.12459977    -0.04405970
H     -0.82109074     4.00911194    -0.11184462
H     -0.93609175     4.11847827    -1.93556413
      15
Molecule      15021 -1567.68996367   C#CC(C#N)C1CC1
C     -0.19028423    -1.11021926     0.10396616
C     -0.05146170     0.08032017     0.04638749
C      0.09117991     1.53600124    -0.04386961
C      1.51491652     1.92332559    -0.06237119
N      2.62300700     2.24765001    -0.08669574
C     -0.63949906     2.11553553    -1.25823788
C     -2.10621770     2.42971004    -1.14878928
C     -1.09674077     3.54872661    -1.23274971
H     -0.30530478    -2.16477575     0.15997158
H     -0.34461608     1.98676184     0.85934905
H     -0.28125668     1.72020237    -2.20240303
H     -2.73333805     2.22855059    -2.00949170
H     -2.59371840     2.25403259    -0.19549323
H     -0.90381277     4.12854193    -0.33610190
H     -1.02637531     4.11950269    -2.15119972
      14
Molecule      15022 -1441.76701102   C#CC(C#N)C1CN1
C      0.08876252    -1.19209590    -0.19211769
C      0.05961975     0.00200943    -0.07990064
C     -0.01541895     1.46021315     0.04590006
C      1.33354554     2.04499556     0.12471485
N      2.38216855     2.52822601     0.15996412
C     -0.83590936     2.08590642    -1.09771343
C     -0.65685440     3.50327359    -1.48928768
N     -0.24029968     2.41026155    -2.38951033
H      0.12278592    -2.24937195    -0.29136645
H     -0.52599773     1.70364004     0.98907895
H     -1.82218285     1.63335280    -1.16199896
H     -1.51290120     4.07887642    -1.82802728
H      0.11504174     4.07900665    -0.98645995
H      0.77206583     2.30420183    -2.35736646
      13
Molecule      15023 -1377.25401753   C#CC(C#N)C1CO1
C      0.09265940    -1.17866496    -0.21393308
C      0.06034556     0.01302144    -0.08097116
C     -0.02340152     1.46720731     0.06943999
C      1.31427402     2.07677543     0.13925892
N      2.34991600     2.58115002     0.21534539
C     -0.87989898     2.08975294    -1.04523304
C     -0.65323355     3.44096130    -1.56644009
O     -0.26720629     2.27229759    -2.30401751
H      0.13433540    -2.23365100    -0.33254699
H     -0.52663406     1.69278501     1.02162391
H     -1.88389950     1.66613851    -1.07232036
H     -1.49244783     3.99712610    -1.97944052
H      0.17234694     4.03677050    -1.18437438
      14
Molecule      15024 -1435.24969767   C#CC(C#N)N1CC1
C     -0.18408226    -1.09838863     0.04759244
C     -0.04772773     0.09284219     0.01507305
C      0.08679378     1.55109043    -0.00324808
C      1.50945809     1.95162626    -0.00002034
N      2.61261115     2.29003619     0.02708103
N     -0.57013657     2.12461050    -1.18479183
C     -2.00645911     2.35699255    -1.03632777
C     -1.05130504     3.49817574    -1.02546123
H     -0.29386292    -2.15501903     0.06806933
H     -0.34756964     1.94726921     0.93522568
H     -2.60159114     2.13791633    -1.91674849
H     -2.47233385     2.08551876    -0.09100759
H     -0.87569234     3.99502330    -0.07314517
H     -0.93008136     4.13131328    -1.89806900
      14
Molecule      15025 -1482.78291244   N#CC(C#N)C1CC1
N     -0.26096867    -1.03992209     0.14734785
C     -0.08691752     0.09878553     0.07399265
C      0.09094222     1.55654653    -0.03514525
C      1.52161936     1.90481522    -0.05539704
N      2.63456113     2.20944928    -0.08518304
C     -0.63790324     2.11827597    -1.25727164
C     -2.10789250     2.42401664    -1.15629187
C     -1.10589103     3.54836687    -1.23713746
H     -0.34146162     2.00649925     0.86861777
H     -0.26886836     1.72190682    -2.19656385
H     -2.72513630     2.21149393    -2.02098062
H     -2.60163422     2.24872393    -0.20623000
H     -0.92240361     4.13286437    -0.34169375
H     -1.02943126     4.11442886    -2.15777409
      13
Molecule      15026 -1349.38945955   N#CC(C#N)N1CC1
N     -0.26392731    -1.03018367     0.11410788
C     -0.08332519     0.10753176     0.05043040
C      0.09966561     1.57013676    -0.00361820
C      1.53317791     1.91529087    -0.04245030
N      2.64522388     2.22240290    -0.05246766
N     -0.57489144     2.11290009    -1.18216002
C     -2.00146563     2.39969265    -1.00476207
C     -1.01043395     3.50744175    -1.06201030
H     -0.30204999     1.97799748     0.94345645
H     -2.62207304     2.16412225    -1.86244774
H     -2.45220425     2.17823935    -0.03952925
H     -0.79172777     4.03425065    -0.13544671
H     -0.89040524     4.09992843    -1.96246949
      16
Molecule      15027 -1627.95534556   O=CC(C#C)C1CC1
O      0.26144047     0.01041897     0.29401922
C      0.16860328     1.18076726     0.04275246
C      1.37305982     2.11808447    -0.11818373
C      1.22876974     2.90807828    -1.33605474
C      1.05425486     3.55039214    -2.33708782
C      1.47294386     2.99443397     1.13280513
C      2.05578594     2.41479171     2.39599290
C      2.82140514     3.45668201     1.61865056
H     -0.81633046     1.68617244    -0.06456802
H      2.25998304     1.47671240    -0.17833387
H      0.92345276     4.11799189    -3.22522363
H      0.64957455     3.69369942     1.24252961
H      1.60831979     2.69769651     3.34191080
H      2.41068157     1.39025434     2.36159973
H      3.69557099     3.13607078     1.06214453
H      2.89811672     4.45730905     2.02859844
      15
Molecule      15028 -1502.94604670   O=CC(C#C)C1CN1
O     -0.21827257     0.13732946     0.19939312
C     -0.03581147     1.29825981    -0.04184893
C      1.35967724     1.94692707    -0.07689648
C      1.48063487     2.77848624    -1.26672319
C      1.51896008     3.47605797    -2.24584300
C      1.55297018     2.73136062     1.23085988
C      2.52136950     3.84770610     1.32810066
N      1.07077461     4.10898512     1.37997321
H     -0.87196724     2.00444303    -0.23146080
H      2.08403171     1.12415982    -0.10165644
H      1.57481399     4.07484820    -3.12189489
H      1.38584577     2.10952463     2.10760373
H      3.05395270     4.01549119     2.25944371
H      3.06182711     4.12645846     0.42815859
H      0.77171158     4.46283457     0.47237604
      14
Molecule      15029 -1438.64766144   O=CC(C#C)C1CO1
O     -0.18317349     0.19864450     0.37796857
C     -0.00831294     1.33198403     0.02348832
C      1.39014565     1.96625593    -0.09843083
C      1.46184015     2.81152154    -1.28094276
C      1.47688762     3.48803336    -2.27399301
C      1.67560995     2.70522283     1.21490283
C      2.42436340     3.96339021     1.28348522
O      0.99966625     3.93814008     1.42570047
H     -0.84491948     2.01992065    -0.21500190
H      2.10243290     1.13510345    -0.16916149
H      1.50081902     4.08648134    -3.15139854
H      1.68710558     2.03764399     2.07710106
H      2.97901964     4.20375275     2.18877087
H      2.78746866     4.41547623     0.36379630
      15
Molecule      15030 -1497.14785920   O=CC(C#C)N1CC1
O     -0.86305869     0.48683520     0.21062116
C      0.28806094     0.68314235     0.48058049
C      1.18595741     1.69669270    -0.25401313
C      1.30570570     2.90248694     0.57100630
C      1.41866003     3.86561639     1.28341169
N      2.43307353     0.99520162    -0.58545247
C      3.60325721     1.78683765    -0.95619009
C      3.56245932     1.06267205     0.34297848
H      0.81287226     0.13838980     1.29447210
H      0.68023203     1.94313244    -1.19368552
H      1.50161638     4.72844457     1.89809690
H      4.17548380     1.39751007    -1.79272010
H      3.51993002     2.87023891    -0.91255058
H      3.45903370     1.67180407     1.23738911
H      4.10266773     0.13012377     0.47354966
      15
Molecule      15031 -1544.52356909   O=CC(C#N)C1CC1
O      0.29011494     0.00647583     0.36282149
C      0.15806249     1.15487186     0.04474782
C      1.34834674     2.11414669    -0.12701122
C      1.18338462     2.92076016    -1.33718557
N      1.01498734     3.55279794    -2.28997335
C      1.45673152     2.99145640     1.12203543
C      2.07449271     2.41120444     2.36789499
C      2.80798883     3.47090015     1.58535332
H     -0.83847355     1.62194214    -0.10384151
H      2.24598430     1.49424390    -0.22080501
H      0.62266901     3.67411264     1.25098808
H      1.63663996     2.67949494     3.32227290
H      2.44305352     1.39228340     2.31943088
H      3.67686864     3.16989387     1.01013505
H      2.87321140     4.47078991     1.99828238
      14
Molecule      15032 -1418.42240375   O=CC(C#N)C1CN1
O     -0.22339395     0.16495336     0.28591125
C     -0.04523080     1.29589894    -0.06672963
C      1.35756327     1.93843398    -0.09542004
C      1.49933783     2.79174213    -1.27166449
N      1.57028454     3.48858589    -2.19133378
C      1.55705307     2.71841113     1.21392269
C      2.51611297     3.84378768     1.31397194
N      1.06412589     4.08742861     1.38609640
H     -0.87608710     1.97288268    -0.35277998
H      2.08282170     1.11849734    -0.13902118
H      1.40286218     2.07977652     2.08042199
H      3.05693748     4.00169402     2.24205000
H      3.04583045     4.14408499     0.41434921
H      0.74189179     4.46936093     0.49854314
      13
Molecule      15033 -1354.48358142   O=CC(C#N)C1CO1
O     -0.19206053     0.25177611     0.51472751
C     -0.03684589     1.32760838     0.00961402
C      1.36270856     1.96815849    -0.11909846
C      1.43324765     2.85528770    -1.27591764
N      1.46961753     3.54411610    -2.20260595
C      1.67346758     2.68328347     1.20221711
C      2.42820097     3.93755880     1.28101804
O      1.00304529     3.91103204     1.43487439
H     -0.87737642     1.94840552    -0.35785166
H      2.07856403     1.14700353    -0.23867861
H      1.68854337     1.99336016     2.04570102
H      2.98938214     4.16094476     2.18608992
H      2.78509542     4.40921184     0.36849083
      14
Molecule      15034 -1413.70102250   O=CC(C#N)N1CC1
O     -0.87100514     1.41787029    -0.79885368
C     -0.19197949     1.36670516     0.18552070
C      1.33339268     1.58983051     0.21477663
C      1.81783532     2.22976826    -1.01947805
N      2.24952360     2.77911141    -1.93972774
N      1.66888674     2.26444170     1.46356048
C      2.98400668     2.88120855     1.61538761
C      1.76381207     3.72547802     1.48491815
H     -0.59116904     1.13767674     1.19465159
H      1.77593520     0.58273047     0.26417232
H      3.45159118     2.72846575     2.58313816
H      3.66071182     2.86620236     0.76434068
H      1.63892312     4.26403088     0.54867278
H      1.32245614     4.19890673     2.35605481
      16
Molecule      15035 -1559.36165800   N=CN(C=O)C1CC1
N     -2.35386640     1.33389963    -0.05054416
C     -2.33526625     0.07001875    -0.18537963
N     -1.17573645    -0.69018560    -0.06115783
C      0.04255774    -0.07816111     0.22368288
O      1.08377020    -0.68145282     0.34384182
C     -1.18190333    -2.13047128    -0.21999950
C     -2.31393255    -2.99626984     0.25649665
C     -2.04779006    -2.83370279    -1.22691902
H     -3.29783653     1.68900859    -0.18063385
H     -3.21269033    -0.54254320    -0.40941563
H     -0.06417667     1.00918829     0.32362601
H     -0.17431344    -2.49641064    -0.07931310
H     -2.06344242    -3.93574904     0.73621787
H     -3.19691415    -2.51587454     0.66443675
H     -2.75420691    -2.24532289    -1.80280450
H     -1.61262245    -3.66031715    -1.77722043
      16
Molecule      15036 -1601.66834640   O=CC(C=O)C1CC1
O      0.17660915    -0.06381150     0.19045679
C      0.12757849     1.13266342     0.08929432
C      1.34583173     2.03027859    -0.07953770
C      1.22814238     2.88438369    -1.33454161
O      2.04017947     2.90232542    -2.22024067
C      1.44844781     2.95357133     1.13563766
C      2.12780624     2.46618441     2.39082566
C      2.78853751     3.51795363     1.53588357
H     -0.84342761     1.67763492     0.14124784
H      2.23369982     1.39974397    -0.16900217
H      0.32266090     3.53365752    -1.36755091
H      0.58855839     3.60471422     1.27213243
H      1.70772739     2.76290101     3.34513287
H      2.54539452     1.46538718     2.37984020
H      3.65207735     3.22703552     0.94786881
H      2.82257895     4.53754976     1.90259131
      15
Molecule      15037 -1473.58111358   O=CC(C=O)C1CN1
O     -0.27959959     0.07305928     0.22212413
C     -0.08831975     1.24148847     0.01811407
C      1.29016033     1.88395750    -0.04278418
C      1.45616733     2.69516603    -1.32125594
O      2.52414276     2.95606312    -1.81187878
C      1.47011002     2.76947854     1.20198067
C      2.57004114     3.75840406     1.29175540
N      1.16906154     4.21145144     1.21917157
H     -0.93600504     1.95263289    -0.11641790
H      2.04660433     1.09284444    -0.02467762
H      0.51287220     3.06107929    -1.78619985
H      1.16565365     2.26303993     2.11573275
H      3.05630904     3.92717417     2.24788040
H      3.20443909     3.88530753     0.41949427
H      0.96831874     4.56253793     0.28573951
      14
Molecule      15038 -1414.34296469   O=CC(C=O)C1CO1
O      0.10690044     0.57502121     0.79366620
C      0.72022693     0.95023328    -0.16982266
C      1.49281291     2.26788886    -0.21357283
C      1.15690268     3.00465311    -1.51514705
O      1.23408587     2.48443478    -2.59685494
C      1.27413831     3.11444337     1.01665841
C      2.26648916     3.20233915     2.09058632
O      2.13017109     4.25532504     1.13309786
H      0.76515711     0.37009627    -1.11289001
H      2.55515853     1.99733742    -0.30686013
H      0.82698723     4.05710118    -1.38976544
H      0.23158993     3.30414948     1.26973673
H      1.94395409     3.44408864     3.10122760
H      3.18592423     2.62252062     2.02134718
      15
Molecule      15039 -1473.86914043   O=CC(C=O)N1CC1
O      0.12809656     0.07602086    -0.02743109
C      0.17607921     1.26503022     0.11959082
C      1.47794009     2.07991294     0.13837575
C      1.42358198     3.03963036     1.32697847
O      0.58848635     3.89755483     1.44138833
N      2.65048495     1.24512990     0.21131221
C      3.03051056     0.52814983    -1.00015529
C      3.83348154     1.68901959    -0.53190580
H     -0.72870090     1.89629342     0.24017441
H      1.41650825     2.71299834    -0.77127925
H      2.20768758     2.85203370     2.09007581
H      3.38105261    -0.48731487    -0.84799646
H      2.41895039     0.66781243    -1.88868712
H      3.76089940     2.61357550    -1.10261038
H      4.78293981     1.53794519    -0.02795193
      15
Molecule      15040 -1506.90500394   O=CN(C=O)C1CC1
O      0.01095392    -0.05891725    -0.26685173
C     -0.00050230     1.14178457    -0.15233686
N      1.14749366     1.90887131     0.07838514
C      1.02353267     3.28850778     0.19526367
O     -0.01459474     3.89873013     0.11397071
C      2.41794964     1.21518237     0.18419418
C      3.69978350     1.78563471    -0.35429734
C      3.49643870     1.64109074     1.14019555
H     -0.89842657     1.76998286    -0.21341832
H      1.99125591     3.78628805     0.37617536
H      2.24288721     0.15539622     0.05787522
H      4.37757777     1.10747262    -0.86027345
H      3.68551598     2.78774347    -0.76881630
H      3.34733359     2.54730150     1.71708147
H      4.03320888     0.86266475     1.67052852
      15
Molecule      15041 -1481.20786367   CN=C(C#N)N1CC1
C      0.08126017     1.24170947     0.32082594
N      0.00226395    -0.17566934     0.03824629
C     -1.11180064    -0.73965085    -0.18959183
C     -2.40435272    -0.06719014    -0.13878800
N     -3.41765787     0.48553838    -0.06734262
N     -1.21603568    -2.07310240    -0.58958211
C     -0.27654773    -3.05405240    -0.08191465
C     -1.71287186    -3.09758792     0.33113843
H      0.70346964     1.71946561    -0.44452290
H     -0.88668535     1.75797132     0.36117054
H      0.59739889     1.38053195     1.27710587
H      0.09510019    -3.76071392    -0.81717054
H      0.45367281    -2.70237134     0.64039332
H     -1.95187472    -2.78956194     1.34575834
H     -2.39187593    -3.82268454    -0.10570308
      16
Molecule      15042 -1537.68371588   CN=C(C=O)N1CC1
C      0.12198018     1.23140976    -0.28988906
N      0.00170971    -0.18715126     0.00189867
C      0.40382564    -0.69094831     1.09677147
C      1.08878031     0.01059699     2.24471275
O      1.46942585     1.15422863     2.22006127
N      0.16602140    -2.04336101     1.40675854
C      0.06547871    -3.01396802     0.33875598
C      1.24399495    -3.02935361     1.25691997
H      1.16238843     1.50118680    -0.50797196
H     -0.48067802     1.45188365    -1.17504751
H     -0.20124355     1.87262805     0.53650776
H      1.22205516    -0.63221319     3.14118256
H     -0.71602039    -3.75811430     0.45858572
H      0.20658638    -2.63837018    -0.67024415
H      2.19230178    -2.68168208     0.85375358
H      1.31854124    -3.76769281     2.04946356
      20
Molecule      15043 -1937.49133391   CCC(C#C)C1CC1
C     -0.11703647     1.52484792    -0.04736992
C     -0.03382194     0.00037409    -0.13778740
C      0.86463382    -0.51018724    -1.29029276
C      2.24887407    -0.05864833    -1.13272896
C      3.38781419     0.29614869    -0.97975510
C      0.80378068    -2.02953687    -1.41126328
C     -0.32548841    -2.67971041    -2.16869313
C      1.07762923    -2.70467904    -2.72688596
H      0.87279177     1.96287479     0.10986681
H     -0.53028921     1.95437458    -0.96710772
H     -0.76108410     1.83275235     0.78191119
H      0.34483535    -0.40971572     0.80613815
H     -1.03326266    -0.42396757    -0.28698710
H      0.47600085    -0.08600754    -2.22857598
H      4.39421809     0.61190271    -0.85830757
H      1.15349198    -2.54859153    -0.52298107
H     -0.74609341    -3.60049245    -1.78005600
H     -1.05056697    -2.03329511    -2.65347266
H      1.29348546    -2.07349631    -3.58277127
H      1.62027377    -3.64324901    -2.72187390
      18
Molecule      15044 -1748.91846338   CCC(C#C)C1CO1
C      0.16472754     1.43733840    -0.14356361
C     -0.05030306    -0.07287430    -0.04518831
C     -1.54106654    -0.48865325     0.04602762
C     -2.29324303    -0.06470471    -1.13268530
C     -2.90170056     0.29817442    -2.10404250
C     -1.64121239    -1.98992567     0.30304828
C     -2.67541423    -2.86182512    -0.26156922
O     -1.34102979    -2.86028044    -0.78274327
H      1.23106630     1.67405235    -0.20568882
H     -0.32626193     1.84719026    -1.03073269
H     -0.24129099     1.95488535     0.73308964
H      0.38968458    -0.57989585    -0.91022374
H      0.45929691    -0.46452027     0.84386785
H     -1.97657862     0.00856364     0.92652027
H     -3.44012069     0.61701832    -2.96209622
H     -1.18458301    -2.28711531     1.24978021
H     -2.96521110    -3.76493637     0.27383257
H     -3.42723089    -2.43681939    -0.92203669
      19
Molecule      15045 -1807.10427889   CCC(C#C)N1CC1
C      0.00387809     1.54980289     0.00111995
C      0.01209393     0.02017185    -0.03412451
C      0.71891127    -0.57900195    -1.26839147
C      0.77299422    -2.03916619    -1.16684167
C      0.81906345    -3.23585947    -1.06807347
N      0.01382154    -0.19523418    -2.50207186
C      0.55783614     0.94663143    -3.23712381
C      0.73151347    -0.43751444    -3.74985565
H      1.02068657     1.95752117    -0.03684691
H     -0.56027600     1.96750191    -0.83662687
H     -0.45980404     1.90687355     0.92571443
H      0.51403488    -0.37131778     0.85741188
H     -1.01271537    -0.36453558    -0.01801533
H      1.76133440    -0.20486665    -1.28523916
H      0.86071096    -4.29369568    -0.98532406
H     -0.17667720     1.61533061    -3.67674651
H      1.43973833     1.44239715    -2.83491579
H      1.72757041    -0.87162531    -3.68788388
H      0.12719966    -0.80519010    -4.57372356
      19
Molecule      15046 -1856.26211567   CCC(C#N)C1CC1
C     -0.10752095     1.53562416    -0.04165781
C     -0.04184260     0.01016707    -0.13227134
C      0.84800999    -0.51138300    -1.28504571
C      2.23539541    -0.05341170    -1.12167398
N      3.32599788     0.30147299    -0.97641247
C      0.80441212    -2.02950206    -1.40669467
C     -0.30811602    -2.68022709    -2.18824129
C      1.10425832    -2.70123160    -2.71958676
H      0.88380256     1.96645006     0.12825697
H     -0.50889418     1.97120649    -0.96342147
H     -0.75540749     1.84640334     0.78291726
H      0.32835417    -0.40754520     0.81114971
H     -1.04322747    -0.40549074    -0.28852673
H      0.48116392    -0.07902210    -2.22646407
H      1.13786054    -2.54633991    -0.51136371
H     -0.73308076    -3.60106956    -1.80537440
H     -1.02596807    -2.03486729    -2.68462854
H      1.33501304    -2.06931832    -3.57082110
H      1.65144544    -3.63656223    -2.70191357
      18
Molecule      15047 -1730.88886131   CCC(C#N)C1CN1
C      0.12839356     1.49065205    -0.11519763
C     -0.02191322    -0.02975787    -0.05154543
C     -1.49040161    -0.50991230     0.06605437
C     -2.27289345    -0.07406873    -1.09504081
N     -2.87520047     0.24503445    -2.02914110
C     -1.57165859    -2.02628827     0.24894901
C     -2.76632776    -2.81688077    -0.12789114
N     -1.50735445    -2.95087398    -0.88738332
H      1.18367458     1.77049780    -0.17805058
H     -0.38169585     1.90557258    -0.98983248
H     -0.29129135     1.96932872     0.77646695
H      0.42893738    -0.49573865    -0.93446286
H      0.51427525    -0.42493012     0.81858655
H     -1.93614551    -0.03623909     0.95226121
H     -0.98730073    -2.35572643     1.10628606
H     -3.04376107    -3.68726188     0.45928998
H     -3.59601154    -2.29606842    -0.59745237
H     -1.58978447    -2.43717506    -1.76336854
      17
Molecule      15048 -1666.94815646   CCC(C#N)C1CO1
C      0.05104873     1.43938609     0.25102520
C      0.07427535    -0.06635231    -0.01315294
C      0.70437361    -0.45295052    -1.37436522
C      2.09516304     0.00277074    -1.46125557
N      3.18771694     0.37266842    -1.53244428
C      0.58409658    -1.95451631    -1.61471694
C      1.62361583    -2.78138675    -2.23631089
O      1.40423639    -2.79898013    -0.81954568
H      1.06249242     1.85631254     0.26337467
H     -0.52201058     1.97024860    -0.51725670
H     -0.41191634     1.65191931     1.21870215
H      0.62512014    -0.58852209     0.77551708
H     -0.94661649    -0.46584740    -0.00416471
H      0.14876509     0.05558229    -2.17502201
H     -0.45419800    -2.28144234    -1.69772794
H      1.33638458    -3.69015912    -2.76230213
H      2.55867145    -2.32472154    -2.55199462
      18
Molecule      15049 -1724.93442396   CCC(C#N)N1CC1
C      0.01934323     1.55278890     0.01108856
C     -0.00681765     0.02405195    -0.03558624
C      0.69658699    -0.56777987    -1.27422587
C      0.72838162    -2.03705356    -1.17555361
N      0.76750416    -3.18799839    -1.08485694
N      0.00448725    -0.19063180    -2.50976122
C      0.56281080     0.94547444    -3.24558402
C      0.72893188    -0.43965494    -3.75612638
H      1.04520413     1.93770106    -0.01028723
H     -0.52636935     1.98927222    -0.82910950
H     -0.44772372     1.90969480     0.93345322
H      0.48097144    -0.38664837     0.85514750
H     -1.03940014    -0.33859199    -0.03245811
H      1.75057602    -0.23065593    -1.28012654
H     -0.16674410     1.61718940    -3.68762606
H      1.44503020     1.43536865    -2.83760706
H      1.72146062    -0.88109099    -3.69036315
H      0.12270001    -0.80552875    -4.57854392
      18
Molecule      15050 -1727.69546563   CNC(C#N)C1CC1
C     -0.07754178     1.45839169    -0.10553351
N     -0.16776148     0.05457804     0.29014016
C     -1.44879999    -0.57949223     0.00157093
C     -1.79740407    -0.54321540    -1.44512234
N     -2.01008256    -0.49783184    -2.58101888
C     -1.48301769    -2.01167660     0.50329058
C     -1.75704741    -2.27598378     1.95791721
C     -2.79151036    -2.63214451     0.91980075
H      0.92178327     1.83000654     0.13524985
H     -0.27135678     1.64181189    -1.17402717
H     -0.79955898     2.04383018     0.47464892
H      0.57526855    -0.47818716    -0.15110567
H     -2.22351921    -0.00594415     0.52813798
H     -0.77211607    -2.66555718     0.00552961
H     -1.21020145    -3.07718197     2.44153739
H     -1.94534539    -1.41963959     2.59637741
H     -3.68527098    -2.01991858     0.85903557
H     -2.95603823    -3.67727798     0.68501916
      17
Molecule      15051 -1602.87316458   CNC(C#N)C1CN1
C     -0.29304807     1.59071184     0.06458367
N     -0.40775841     0.19023865     0.47455604
C     -1.60907581    -0.48042269    -0.00803234
C     -1.56560470    -0.76263539    -1.46198840
N     -1.47949799    -0.97295874    -2.59574420
C     -1.91271124    -1.76440351     0.76823945
C     -0.83731249    -2.59297812     1.35934360
N     -1.72022418    -1.77858619     2.21756978
H      0.64582541     1.99562405     0.45035885
H     -0.31505438     1.73884232    -1.02579686
H     -1.11322584     2.16589403     0.50605420
H      0.41117753    -0.32006850     0.16095046
H     -2.44865723     0.20804685     0.15861637
H     -2.82092170    -2.25540994     0.42689261
H     -0.97266384    -3.66710589     1.44062692
H      0.19491667    -2.27617198     1.24276838
H     -1.21232354    -0.93012429     2.46827922
      16
Molecule      15052 -1539.18973861   CNC(C#N)C1CO1
C      0.14860372     1.30673726    -0.32153764
N     -0.09096805    -0.05092115     0.16143247
C     -1.48902698    -0.45183602     0.20351382
C     -2.15747027    -0.40491080    -1.12116946
N     -2.63838753    -0.33314993    -2.17003362
C     -1.57711795    -1.83479633     0.83158831
C     -2.51400256    -2.87563794     0.39836481
O     -1.13225911    -2.91558753     0.01927360
H      1.22544161     1.49316159    -0.32818891
H     -0.24693127     1.50291399    -1.33020020
H     -0.31031416     2.02285325     0.36912432
H      0.42251264    -0.72508143    -0.39774964
H     -2.02298988     0.25292705     0.85620973
H     -1.19872578    -1.84726130     1.85338200
H     -2.82143263    -3.63753657     1.11209995
H     -3.20933264    -2.67674494    -0.41365603
      18
Molecule      15053 -1743.06066248   COC(C#C)C1CC1
C      0.12613056     1.35928729    -0.03365891
O     -0.16702498     0.00164932    -0.28964883
C      0.71185395    -0.61576998    -1.21768574
C      2.09016820    -0.69192256    -0.70546241
C      3.21138997    -0.75826574    -0.27677078
C      0.16020872    -1.99087156    -1.52603998
C     -0.94539178    -2.13277619    -2.53649086
C      0.44289135    -2.62376584    -2.86276914
H      1.11965207     1.48685413     0.41663259
H      0.08045837     1.96265425    -0.95430106
H     -0.63297707     1.72085547     0.66361071
H      0.72689189    -0.02626426    -2.15263279
H      4.20381872    -0.81911692     0.09671809
H      0.13363585    -2.64624553    -0.66179229
H     -1.72239568    -2.86289892    -2.34109365
H     -1.29628256    -1.23244026    -3.02977977
H      1.02766257    -2.05696271    -3.57997878
H      0.62527325    -3.69182732    -2.89150189
      17
Molecule      15054 -1617.01409046   COC(C#C)C1CN1
C     -1.31833608    -0.52942741     0.06093741
O      0.07991223    -0.71874405    -0.02693634
C      0.78039553    -0.43497687     1.17097945
C      0.41135145    -1.34653974     2.26608741
C      0.11447959    -2.09673810     3.15708454
C      2.26146290    -0.52632449     0.85160385
C      2.97940237     0.68436003     0.39292827
N      3.24031476     0.12175723     1.73066360
H     -1.56787929     0.51080597     0.32251356
H     -1.72883320    -0.75493848    -0.92555023
H     -1.77518934    -1.19608348     0.80399933
H      0.55803898     0.59902906     1.49550233
H     -0.14118362    -2.75886535     3.94747968
H      2.56488398    -1.50257545     0.48345411
H      3.80204752     0.59415142    -0.31001436
H      2.41303741     1.60886605     0.31178891
H      2.76286543     0.67017596     2.44309796
      16
Molecule      15055 -1553.40345559   COC(C#C)C1CO1
C     -1.30363245    -0.49289649     0.04488246
O      0.08936899    -0.72534211    -0.02942600
C      0.78368095    -0.46543785     1.17801782
C      0.38425884    -1.36937908     2.26566695
C      0.06325081    -2.12323420     3.14485841
C      2.26250779    -0.61324849     0.85888707
C      3.04253992     0.53379246     0.39025886
O      3.15620895     0.06003049     1.73636111
H     -1.52273405     0.55357128     0.30760187
H     -1.71077660    -0.70317546    -0.94632567
H     -1.78708584    -1.14740076     0.78165604
H      0.61078152     0.57420828     1.50431818
H     -0.21635125    -2.78267507     3.92933587
H      2.56262366    -1.61899907     0.56801316
H      3.91480497     0.36996785    -0.23966535
H      2.55676620     1.50160626     0.27493157
      17
Molecule      15056 -1660.55508999   COC(C#N)C1CC1
C     -0.04989912     1.37886005     0.13013201
O      0.34813950     0.02821433    -0.03080983
C      0.70782446    -0.61719057     1.16814150
C     -0.45930766    -0.74168582     2.07950772
N     -1.37370950    -0.82783965     2.78079480
C      1.27257663    -1.97865796     0.83604019
C      2.72567437    -2.09764429     0.46294454
C      2.24226925    -2.63293627     1.78604266
H      0.75073802     1.98043683     0.58614052
H     -0.26021883     1.76365204    -0.86935611
H     -0.95346539     1.46712185     0.74793408
H      1.47119303    -0.02924602     1.70707854
H      0.56808252    -2.62165070     0.31942859
H      2.98928442    -2.80116958    -0.31808703
H      3.32512541    -1.19346771     0.46652090
H      2.51804012    -2.09237938     2.68556756
H      2.16925229    -3.70548240     1.92143509
      16
Molecule      15057 -1535.62046475   COC(C#N)C1CN1
C     -0.36009983     1.49781087     0.04992325
O     -0.53732397     0.20062340     0.59802173
C     -1.60976672    -0.52410901     0.04790139
C     -1.35832052    -0.87705387    -1.36964283
N     -1.16044499    -1.14276486    -2.47662786
C     -1.83018879    -1.78784775     0.87326641
C     -0.67721299    -2.50303528     1.46379859
N     -1.61396036    -1.74319060     2.31824336
H      0.47075373     1.95358858     0.59080951
H     -0.11550508     1.45177751    -1.01875217
H     -1.26164589     2.11210744     0.18480340
H     -2.52982482     0.08478283     0.07153721
H     -2.70604259    -2.34778099     0.55538755
H     -0.71760016    -3.58135099     1.58117778
H      0.31052602    -2.08706324     1.29446741
H     -1.18055580    -0.85183403     2.55162510
      15
Molecule      15058 -1469.77903371   COC(C#N)C1CO1
C      0.25709336     1.41104921     0.20318613
O     -0.07269719     0.04267858     0.02014442
C      0.45397468    -0.52808213    -1.15118271
C      1.93652089    -0.57047168    -1.11897462
N      3.09062122    -0.58807195    -1.07032746
C     -0.11732215    -1.93103961    -1.26922551
C     -1.35236466    -2.16105443    -2.02166845
O     -0.07420704    -2.49996288    -2.56945366
H      1.33969704     1.55546466     0.31156658
H     -0.10177237     2.02274277    -0.63728643
H     -0.24262986     1.73063054     1.11901004
H      0.16180340     0.04353360    -2.04699087
H      0.14898777    -2.59880962    -0.45153281
H     -1.98797791    -3.00421768    -1.75965815
H     -1.85746508    -1.32150636    -2.49659348
      17
Molecule      15059 -1601.73548991   NCC(C#N)N1CC1
N     -0.05641588     1.48260894     0.19310274
C      0.10521412     0.04676951    -0.02487442
C      0.88775367    -0.57640883     1.14771252
C      0.96335775    -2.03592746     0.97914327
N      1.00033731    -3.18316424     0.84947563
N      2.24423894    -0.02539217     1.20603308
C      2.43169813     1.10326088     2.12462048
C      2.96631707    -0.24043680     2.46111957
H      0.80839422     1.96209835    -0.03566519
H     -0.76151860     1.84698013    -0.43867169
H     -0.88605188    -0.41624575    -0.05383283
H      0.62375158    -0.22036738    -0.95754188
H      0.32384357    -0.37840415     2.07622731
H      3.09540117     1.88453247     1.76595345
H      1.56284632     1.45772126     2.67282408
H      2.46235337    -0.79753640     3.24836371
H      4.02355737    -0.46104706     2.35459305
      18
Molecule      15060 -1750.05488303   OCC(C#C)C1CC1
O      0.02298749     1.37552171     0.08179814
C     -0.06178931    -0.03105927     0.12821471
C     -1.50814223    -0.55000238    -0.06274239
C     -2.03547039    -0.05563995    -1.33579048
C     -2.40875134     0.37542304    -2.39553694
C     -1.57083987    -2.06768884     0.03068595
C     -1.63885003    -2.73280655     1.38295172
C     -2.83657504    -2.75627581     0.46539560
H     -0.35045360     1.65264821    -0.76383665
H      0.58737853    -0.50584846    -0.62477012
H      0.29433583    -0.33478468     1.11686438
H     -2.11292252    -0.12224727     0.74878103
H     -2.77069792     0.74017066    -3.32509171
H     -0.98577236    -2.57658390    -0.73033505
H     -1.08199444    -3.65068223     1.53389874
H     -1.68749779    -2.09510781     2.25993996
H     -3.68650020    -2.13408734     0.72565498
H     -3.10277332    -3.69096878    -0.01492218
      17
Molecule      15061 -1625.25768236   OCC(C#C)C1CN1
O      0.19755216     1.32076036    -0.11914348
C      0.04199227    -0.07708151    -0.03246725
C     -1.44444822    -0.50845782     0.07269389
C     -2.17317499    -0.02557520    -1.09819465
C     -2.71594778     0.38226840    -2.09236312
C     -1.55376644    -2.02070697     0.26239591
C     -2.77678084    -2.77683338    -0.09084762
N     -1.54042331    -2.94479883    -0.87930179
H     -0.27235213     1.61328731    -0.90892363
H      0.50576072    -0.59943810    -0.88271259
H      0.56281390    -0.39065041     0.87749724
H     -1.85583526    -0.01691377     0.96525398
H     -3.22269708     0.74520026    -2.95292291
H     -0.96308695    -2.37297735     1.10647123
H     -3.06734033    -3.64149195     0.49866915
H     -3.59953810    -2.22613863    -0.53790251
H     -1.63062908    -2.41038416    -1.74224751
      16
Molecule      15062 -1560.15859502   OCC(C#C)C1CO1
O     -0.00456621     1.36214536     0.11383677
C      0.01120234    -0.05609633     0.14870500
C     -1.44336926    -0.53060187    -0.04035290
C     -1.48513059    -1.97782718    -0.22123562
C     -1.49387702    -3.16866197    -0.38238225
C     -2.30658233    -0.03565207     1.11669819
C     -3.42661782    -0.79463013     1.67840646
O     -2.16909481    -0.72015770     2.36025513
H      0.84727563     1.68302261     0.42233125
H      0.63514027    -0.47295678    -0.65424439
H      0.38395192    -0.43971893     1.10821796
H     -1.81683109    -0.04475098    -0.95325446
H     -1.50643145    -4.22127738    -0.52244598
H     -2.31308890     1.04963376     1.20044785
H     -4.24822673    -0.26238693     2.15569038
H     -3.66871566    -1.77174517     1.26675812
      17
Molecule      15063 -1619.73246148   OCC(C#C)N1CC1
O     -0.37043748     1.65304406    -0.26737685
C      0.03549423     0.34263795     0.06198427
C     -1.13247532    -0.66675997     0.06000210
C     -2.08305583    -0.41171186     1.14816690
C     -2.87590179    -0.21385681     2.03086955
N     -1.70739562    -0.68560162    -1.29800888
C     -2.98393302    -1.36190769    -1.50624469
C     -2.89853560     0.12055118    -1.57963878
H     -0.65817990     1.63391805    -1.18588038
H      0.79687965    -0.03296565    -0.63645239
H      0.47426894     0.38985375     1.06273834
H     -0.69264620    -1.66124689     0.21761570
H     -3.56272608    -0.03361349     2.82090947
H     -3.04910349    -1.96227072    -2.40900728
H     -3.48669404    -1.77508376    -0.63480803
H     -3.34320829     0.67981518    -0.76139179
H     -2.89677900     0.62364031    -2.54285884
      17
Molecule      15064 -1667.94087644   OCC(C#N)C1CC1
O      0.02828546     1.39210200     0.13630514
C     -0.04839512    -0.01351158     0.14909242
C     -1.49260381    -0.53912271    -0.05218270
C     -2.00491353    -0.03537821    -1.33295066
N     -2.35563491     0.38492389    -2.35156996
C     -1.56744774    -2.05588160     0.02159318
C     -1.67365943    -2.72780313     1.36810468
C     -2.84729742    -2.74114001     0.42155995
H     -0.19684542     1.69801811    -0.75001684
H      0.60849252    -0.47224118    -0.60520503
H      0.29544355    -0.33872627     1.13480985
H     -2.11379953    -0.10346842     0.74036012
H     -0.96453260    -2.56097234    -0.72752014
H     -1.12142850    -3.64711747     1.52535224
H     -1.74096975    -2.09555581     2.24765060
H     -3.70144733    -2.11786660     0.66409564
H     -3.10325592    -3.66983593    -0.07490197
      16
Molecule      15065 -1542.15221081   OCC(C#N)C1CN1
O      0.19838178     1.32780789    -0.09412131
C      0.04838111    -0.07002927    -0.03958415
C     -1.43576765    -0.50809885     0.09509160
C     -2.18334764    -0.01355716    -1.06310704
N     -2.72660688     0.37653177    -2.00672215
C     -1.55994597    -2.02060203     0.25777754
C     -2.78367748    -2.76510063    -0.12102313
N     -1.53799422    -2.93041567    -0.89353068
H     -0.14783666     1.63882705    -0.93815076
H      0.49637079    -0.57508251    -0.90695142
H      0.58066352    -0.40671494     0.85493137
H     -1.84036384    -0.01418373     0.98782153
H     -0.98071726    -2.38328308     1.10500474
H     -3.08507647    -3.63356178     0.45685164
H     -3.60025213    -2.20877851    -0.57289021
H     -1.60959931    -2.40243580    -1.76179008
      15
Molecule      15066 -1478.30688740   OCC(C#N)C1CO1
O      0.23179207     1.27049540    -0.15131298
C      0.02770239    -0.11686907    -0.04026478
C     -1.47460294    -0.48876857     0.09440393
C     -2.19817626    -0.00245732    -1.08202907
N     -2.73331401     0.41436773    -2.01799983
C     -1.64235799    -1.98592612     0.31328445
C     -2.70670928    -2.79258440    -0.29325395
O     -1.36676417    -2.82836746    -0.79906298
H     -0.09364556     1.55626979    -1.01250594
H      0.45316905    -0.67619100    -0.88384605
H      0.54057507    -0.43634855     0.87218999
H     -1.87067385     0.04121443     0.96998391
H     -1.21018137    -2.32586634     1.25597783
H     -3.03847295    -3.69914645     0.20941245
H     -3.43502736    -2.31875434    -0.94744183
      16
Molecule      15067 -1537.72199396   OCC(C#N)N1CC1
O      0.14293357     1.28008199    -0.20967665
C      0.00253636    -0.09383421     0.03478772
C     -1.48172046    -0.49580263     0.15578918
C     -2.12375417     0.16522501     1.30213587
N     -2.63934222     0.64956207     2.21493445
N     -2.15304480    -0.08482135    -1.08164754
C     -2.28409646    -1.11511414    -2.11472436
C     -3.47148976    -0.65545207    -1.34538237
H     -0.50384970     1.49837456    -0.89425188
H      0.44232044    -0.70940943    -0.76733474
H      0.52928209    -0.32338595     0.96544874
H     -1.54727692    -1.58507684     0.32601378
H     -2.12052552    -0.77834373    -3.13341864
H     -1.89659995    -2.10779561    -1.89371254
H     -3.88456246    -1.33689199    -0.60500784
H     -4.19100023     0.02378910    -1.79099539
      20
Molecule      15068 -1912.46437376   CCC(C=O)C1CC1
C     -0.15151403     1.53436674    -0.05107485
C     -0.01357237     0.00986797    -0.10259628
C      0.82895985    -0.49787523    -1.29128393
C      2.27663044    -0.07333566    -1.12763160
O      2.88894187     0.63770190    -1.88168597
C      0.77767121    -2.01481707    -1.40788695
C     -0.31409372    -2.67532497    -2.21256995
C      1.10859231    -2.69204840    -2.71415307
H      0.82298580     2.02795070     0.02507642
H     -0.64032603     1.91580684    -0.95387223
H     -0.75075728     1.84438383     0.81023754
H      0.43321140    -0.35657092     0.83202607
H     -1.00392243    -0.45520989    -0.16631392
H      0.46608418    -0.04777860    -2.22309148
H      2.76477698    -0.49419435    -0.21416617
H      1.08646269    -2.53904918    -0.50615424
H     -0.74101194    -3.59935896    -1.83873195
H     -1.02414098    -2.03339478    -2.72380503
H      1.35523674    -2.05817004    -3.55945708
H      1.65536654    -3.62785336    -2.68676831
      19
Molecule      15069 -1784.92809426   CCC(C=O)C1CN1
C     -0.11835168     1.53029543     0.16868127
C      0.03458487     0.01125849     0.04259890
C      0.68406733    -0.42838184    -1.28137476
C      2.12297069     0.06196437    -1.36334984
O      2.71437283     0.29341150    -2.38703785
C      0.62684222    -1.94831502    -1.45866325
C      1.43145104    -2.65957633    -2.47835309
N      1.71752236    -2.85165608    -1.04307232
H      0.84911490     2.04268267     0.12048229
H     -0.74124250     1.93110722    -0.63830349
H     -0.58629146     1.80138997     1.11945087
H      0.62911202    -0.37869358     0.87955870
H     -0.94860668    -0.46521260     0.12480604
H      0.14648589     0.02297829    -2.12572664
H      2.63225532     0.17722591    -0.37670385
H     -0.35652257    -2.35290100    -1.22352806
H      1.01778542    -3.52943300    -2.98048755
H      2.12490140    -2.07130471    -3.07244138
H      2.55000453    -2.32560462    -0.78699714
      18
Molecule      15070 -1723.33866738   CCC(C=O)C1CO1
C     -0.02837429     1.51003669     0.15685218
C      0.03785020    -0.01270411     0.00609656
C      0.69555833    -0.46500290    -1.30917444
C      2.16868718    -0.06612934    -1.35032736
O      2.76499254     0.22389297    -2.35507719
C      0.58818064    -1.97387621    -1.49398449
C      1.43246022    -2.73196825    -2.42260800
O      1.68225816    -2.76342587    -1.01093200
H      0.96904991     1.96289214     0.13813747
H     -0.60820829     1.96113014    -0.65565762
H     -0.50040775     1.79160044     1.10252550
H      0.59041257    -0.45162860     0.84712160
H     -0.97386571    -0.43184071     0.05603300
H      0.20293500     0.01770431    -2.16297842
H      2.67741440    -0.07597200    -0.36125175
H     -0.39374378    -2.38516975    -1.25171025
H      1.05653311    -3.66207475    -2.84530100
H      2.17946735    -2.20915083    -3.01576064
      19
Molecule      15071 -1783.21750344   CCC(C=O)N1CC1
C      0.28010826     1.49061493     0.02826512
C      0.11114691    -0.02583843    -0.09826849
C      0.61526543    -0.61436326    -1.43201837
C      0.43520361    -2.12624953    -1.37454511
O      1.22317171    -2.88071121    -0.86661301
N     -0.15085535    -0.10665183    -2.56648846
C      0.38721741     1.05362175    -3.27096331
C      0.45590955    -0.29704363    -3.88666904
H      1.32747776     1.78686525    -0.09709530
H     -0.31601142     2.02549507    -0.71549313
H     -0.04339478     1.82707586     1.01803058
H      0.65858692    -0.52986889     0.70596235
H     -0.94695583    -0.28967061     0.01830202
H      1.69790115    -0.41507349    -1.52559542
H     -0.51885352    -2.48374252    -1.82347243
H     -0.34600898     1.77858461    -3.61249153
H      1.31935339     1.48362641    -2.91025872
H      1.43474284    -0.77151025    -3.93448904
H     -0.22746711    -0.57783489    -4.68219229
      19
Molecule      15072 -1803.09261086   CCN(C=O)C1CC1
C     -0.48273827     1.14055303     0.53878446
C      0.27045299    -0.14377558     0.18208205
N      0.65047549    -0.26236269    -1.22481119
C      1.97979384    -0.25836044    -1.56401623
O      2.45247631    -0.48389531    -2.65571723
C     -0.36690650    -0.67684620    -2.15309375
C     -1.39994097     0.30931288    -2.66505518
C     -0.33698403    -0.22762894    -3.58383047
H      0.10608959     2.02319262     0.27115653
H     -1.44501795     1.19983694     0.02588135
H     -0.67404648     1.17020590     1.61633415
H      1.18796344    -0.20344492     0.77651751
H     -0.33536419    -1.01816319     0.45523871
H      2.60862573     0.00489180    -0.68858498
H     -0.72746678    -1.68807758    -1.96765404
H     -2.42146180    -0.03936090    -2.77055262
H     -1.30423778     1.34182974    -2.35161220
H      0.46557949     0.43314110    -3.87877662
H     -0.61115492    -0.95997989    -4.33429677
      18
Molecule      15073 -1718.43405337   COC(C=O)C1CC1
C      0.54727422     0.98582778    -0.58177868
O     -0.32952837     0.19158092     0.18839336
C      0.28268214    -0.51714175     1.24689049
C     -0.87118162    -1.05235345     2.09206385
O     -0.75022024    -1.43846736     3.22435162
C      1.17291233    -1.65842652     0.78235880
C      2.67043334    -1.47910351     0.67111786
C      2.09277353    -2.32636652     1.77190211
H      1.27660399     0.38216502    -1.13687162
H     -0.06931999     1.54049037    -1.29306037
H      1.09696331     1.70398895     0.04639487
H      0.87395016     0.16063072     1.88671472
H     -1.84672629    -1.06041434     1.55771666
H      0.69813574    -2.29710988     0.04245837
H      3.18185158    -1.97086216    -0.14893664
H      3.08580670    -0.51280298     0.93880541
H      2.10346274    -1.93622913     2.78317540
H      2.20513763    -3.40257502     1.71146480
      17
Molecule      15074 -1594.66345820   COC(C=O)C1CN1
C     -0.04753526     1.51773387     0.22416758
O     -0.32235236     0.19560671     0.64967644
C     -1.40531988    -0.40818759    -0.02300527
C     -0.99543073    -0.87169717    -1.41973236
O     -1.76351873    -1.03365643    -2.33061757
C     -1.84610395    -1.63751869     0.76469209
C     -0.84402058    -2.48865070     1.45408031
N     -1.76776356    -1.63334825     2.22507294
H      0.79306457     1.87735393     0.82098067
H      0.22848230     1.55993675    -0.83909410
H     -0.91287383     2.17666773     0.38450595
H     -2.25338628     0.28791031    -0.11780474
H      0.09337726    -1.09322574    -1.50628126
H     -2.74132424    -2.09584709     0.35283917
H     -1.01794574    -3.55625914     1.54865845
H      0.19785109    -2.18942103     1.39883212
H     -1.26124269    -0.79746430     2.51171316
      16
Molecule      15075 -1529.54429056   COC(C=O)C1CO1
C      0.67443057     1.16251538    -0.70268309
O      0.47046489    -0.09987161    -0.09789212
C     -0.85291523    -0.30455704     0.34707242
C     -1.78539898    -0.61238783    -0.83169452
O     -2.97668394    -0.44942917    -0.80663106
C     -0.83625268    -1.48188971     1.30468491
C     -2.06404329    -2.16536708     1.72020374
O     -1.18088543    -2.75960720     0.76241468
H      1.72470736     1.21018514    -0.99727011
H      0.05041498     1.30320714    -1.59768290
H      0.45934653     1.98247785    -0.00099509
H     -1.23608160     0.58506388     0.87332251
H     -1.25210336    -1.01489664    -1.71967194
H      0.03005953    -1.48390960     1.96546745
H     -2.09411113    -2.65561591     2.69140766
H     -3.02048799    -1.83147775     1.32354345
      18
Molecule      15076 -1723.65367714   OCC(C=O)C1CC1
O      0.12595235     1.36892893    -0.07536541
C     -0.00533895    -0.03012063     0.10730164
C     -1.45602628    -0.51334619    -0.03653480
C     -2.03187621    -0.03292670    -1.35853784
O     -3.05944121     0.58075045    -1.47826937
C     -1.54641177    -2.03043282     0.03689846
C     -1.68627425    -2.72013536     1.37312869
C     -2.84552949    -2.69897800     0.40999807
H     -0.41663138     1.81109472     0.58589023
H      0.61592070    -0.48718953    -0.67200822
H      0.39538459    -0.36240400     1.07641240
H     -2.07439854    -0.07549662     0.75792205
H     -1.42465201    -0.32183625    -2.24914338
H     -0.93962563    -2.54640765    -0.70368624
H     -1.15695950    -3.65395152     1.52613555
H     -1.75165194    -2.09731814     2.25935275
H     -3.68953128    -2.05847351     0.64246078
H     -3.11274480    -3.61915712    -0.09693353
      17
Molecule      15077 -1596.40416946   OCC(C=O)C1CN1
O      0.05470757     1.38660780     0.01404310
C      0.05382876    -0.03249755     0.00429262
C     -1.40562615    -0.47319216     0.09445124
C     -2.18404433     0.07589419    -1.09857862
O     -3.38661389     0.09473327    -1.17320332
C     -1.52102937    -1.99144643     0.21710485
C     -2.79395872    -2.71727331     0.00686069
N     -1.68078178    -2.88063286    -0.94954654
H      0.95156228     1.69637065    -0.14242955
H      0.50411837    -0.43034959    -0.91990067
H      0.62231542    -0.44570056     0.85033525
H     -1.84466538    -0.02000379     0.99292601
H     -1.55712308     0.45742041    -1.93454657
H     -0.83115613    -2.39887515     0.95499881
H     -3.01294278    -3.59778787     0.60416606
H     -3.65696564    -2.13519967    -0.30016468
H     -1.87993363    -2.33790027    -1.78745934
      16
Molecule      15078 -1534.47777000   OCC(C=O)C1CO1
O      0.08037635     1.36475707    -0.06444140
C      0.05536850    -0.05179800    -0.00068971
C     -1.41183752    -0.46239231     0.09163783
C     -2.17024578     0.01711763    -1.14661591
O     -3.35881457     0.20204258    -1.17261812
C     -1.55114561    -1.96822727     0.24867940
C     -2.77317182    -2.70383554    -0.08896551
O     -1.63267868    -2.73509729    -0.95832685
H      0.98114610     1.65001624    -0.24354302
H      0.50530558    -0.50614819    -0.89800298
H      0.60742966    -0.42998676     0.87325727
H     -1.86409978     0.02582068     0.96344373
H     -1.54141414     0.17212902    -2.04890519
H     -0.89418995    -2.40296643     1.00491792
H     -2.98627932    -3.63969915     0.42468421
H     -3.63456434    -2.16119685    -0.47004722
      17
Molecule      15079 -1596.57422453   OCC(C=O)N1CC1
O      0.23822720     1.09328266    -0.14503122
C     -0.11980912    -0.23689987     0.16272425
C     -1.64508184    -0.42784537     0.09389832
C     -2.31688119     0.46323177     1.13619129
O     -2.36691593     0.18245880     2.30441664
N     -2.09187188    -0.03365410    -1.23998013
C     -2.16450305    -1.08741621    -2.25014414
C     -3.40625074    -0.50955481    -1.66976405
H     -0.25505416     1.31912379    -0.94456823
H      0.35832681    -0.95922729    -0.51915438
H      0.22660326    -0.44706347     1.17861096
H     -1.88858135    -1.47476382     0.34398574
H     -2.75149167     1.40422008     0.73527441
H     -1.84374513    -0.80733402    -3.24884046
H     -1.89337404    -2.09766786    -1.94981895
H     -3.96997510    -1.13322429    -0.97844823
H     -4.00211672     0.19867365    -2.23713611
      24
Molecule      15080 -2218.31060642   CCC(CC)C1CC1
C     -0.56407948     1.26704683    -0.67112907
C     -0.24910904    -0.22490282    -0.52199232
C      1.01038717    -0.69973607    -1.27473098
C      2.30896871     0.02025793    -0.84486789
C      2.70191619    -0.13265237     0.62976096
C      1.14267618    -2.21193182    -1.18407091
C      0.38479576    -3.10475330    -2.13398224
C      1.88613206    -2.98375089    -2.24443424
H      0.20910259     1.89778077    -0.22132301
H     -0.64846602     1.55051997    -1.72668469
H     -1.51283249     1.51663649    -0.18536080
H     -0.15694598    -0.47519597     0.54279935
H     -1.10045160    -0.81010381    -0.89036041
H      0.86087848    -0.45650802    -2.33809021
H      3.12594513    -0.35785756    -1.47136052
H      2.21966919     1.08741093    -1.08032984
H      1.94208344     0.27922226     1.30182782
H      2.85460336    -1.18127581     0.90453080
H      3.63804803     0.39679410     0.83358776
H      1.24043716    -2.59589357    -0.17134031
H     -0.03198410    -4.03266237    -1.75776217
H     -0.21655220    -2.63042269    -2.90347583
H      2.28471509    -2.42838443    -3.08784180
H      2.49641157    -3.82872719    -1.94472746
      22
Molecule      15081 -2031.71815578   CCC(CC)C1CO1
C     -0.19529161     0.50588790    -0.64641688
C     -0.02101449    -0.86102482     0.02476451
C      0.95149796    -0.86756292     1.21951864
C      0.98079628    -2.22239795     1.95768430
C     -0.31562891    -2.58300550     2.68993721
C      2.35670378    -0.51328532     0.77382014
C      2.93546737     0.82931295     0.91173363
O      3.30169596    -0.22070764     1.80759143
H      0.74376952     0.87461289    -1.06991464
H     -0.92636227     0.45195252    -1.45909585
H     -0.55159524     1.25449000     0.07025422
H     -1.00023729    -1.21673087     0.36237822
H      0.32492808    -1.59401592    -0.71764509
H      0.63227298    -0.09805932     1.93747356
H      1.23305825    -3.01607857     1.24055515
H      1.80258890    -2.18929527     2.68146969
H     -1.15876219    -2.71252853     2.00450203
H     -0.19933233    -3.52008628     3.24332045
H     -0.58998488    -1.80502853     3.41138708
H      2.76068845    -1.15389498    -0.01511274
H      3.71935171     1.16026114     0.23122696
H      2.33549593     1.62698752     1.34830950
      22
Molecule      15082 -2031.64097211   CCC(CO)C1CC1
C     -0.21431081     1.50196236    -0.04533832
C     -0.00611124    -0.01405786    -0.13829900
C      0.88489312    -0.47982270    -1.30690200
C      2.33440490     0.01035471    -1.14989299
O      3.16409921    -0.31380980    -2.25200833
C      0.84159300    -1.99417882    -1.43786063
C     -0.30414490    -2.67265832    -2.14136314
C      1.06610590    -2.67933223    -2.77131075
H      0.71590169     2.03675495     0.16846330
H     -0.61931179     1.90299330    -0.98131253
H     -0.92123965     1.74789605     0.75327408
H      0.41767307    -0.38537486     0.80529507
H     -0.98191905    -0.50330137    -0.24058658
H      0.49303591    -0.04700458    -2.23911970
H      2.36212888     1.10112772    -1.07448148
H      2.74841672    -0.38967422    -0.20717362
H      3.12436066    -1.26871065    -2.36564376
H      1.23176836    -2.52077472    -0.56793685
H     -0.68683707    -3.60159021    -1.73376665
H     -1.06213244    -2.04143438    -2.59420255
H      1.22072494    -2.05164710    -3.64251400
H      1.61575660    -3.61461760    -2.79178174
      20
Molecule      15083 -1845.32337061   CCC(CO)C1CO1
C     -0.32978092     1.47342580    -0.25832453
C      0.01400692    -0.01611814    -0.15592277
C      1.05469555    -0.49978735    -1.18432480
C      2.47870275     0.00804789    -0.88628587
O      3.35934663    -0.17477823    -1.97503762
C      1.05028146    -2.01657626    -1.23388288
C      0.53380095    -2.77925620    -2.37681510
O      1.94505943    -2.64680702    -2.17105439
H      0.54152186     2.11032802    -0.07987569
H     -0.72159178     1.71903758    -1.25128723
H     -1.09199104     1.74704156     0.47754191
H      0.37563095    -0.24465299     0.85603291
H     -0.90492537    -0.60234465    -0.28450483
H      0.78550744    -0.11851585    -2.17815131
H      2.46121968     1.08334571    -0.68187659
H      2.85181097    -0.48637324     0.02904553
H      3.23532285    -1.07968276    -2.28891375
H      1.04854219    -2.50809245    -0.25861357
H      0.14470052    -3.78562271    -2.23319989
H      0.13673599    -2.24423368    -3.23799873
      21
Molecule      15084 -1903.73320701   CCC(CO)N1CC1
C     -0.63087684     1.78894843    -0.64879834
C     -0.27288085     0.33402673    -0.33085118
C     -1.45605534    -0.59116116    -0.00596618
C     -0.94396856    -2.03570661     0.10668464
O     -1.95508195    -2.99275476     0.37181288
N     -2.08615184    -0.20799243     1.26035684
C     -3.13322311     0.80956665     1.20977536
C     -3.48338136    -0.61147080     1.45257788
H      0.26251518     2.34533873    -0.94955419
H     -1.35170882     1.85338133    -1.47173545
H     -1.05984301     2.30015927     0.21668900
H      0.25916622    -0.09621091    -1.18905146
H      0.42455503     0.30596705     0.51513017
H     -2.18739879    -0.55317562    -0.83615330
H     -0.49647075    -2.32667318    -0.84948040
H     -0.15305657    -2.07239481     0.87105319
H     -2.23562285    -2.86575381     1.28282569
H     -3.13322990     1.52880910     2.02395192
H     -3.39902072     1.22191567     0.23861501
H     -3.97242740    -1.15104511     0.64537662
H     -3.74317974    -0.94900060     2.45287111
      22
Molecule      15085 -2028.70234527   CCC(OC)C1CC1
C     -0.17330892     0.98930874     0.79537187
C     -0.06381137    -0.38000328     0.12093675
C      0.63370804    -0.33164531    -1.24185206
O      1.94672145     0.15890511    -0.99935985
C      2.66725441     0.55244379    -2.14355076
C      0.64231106    -1.68723484    -1.92339526
C     -0.59827904    -2.18218243    -2.62479677
C      0.62122488    -1.81558180    -3.42802815
H      0.81696176     1.42977759     0.93200096
H     -0.76862421     1.68191692     0.18909474
H     -0.65407062     0.90864024     1.77512568
H      0.49632182    -1.07020207     0.76411911
H     -1.05865204    -0.81680953    -0.01974901
H      0.09673085     0.38239077    -1.89536701
H      2.93953333    -0.29724260    -2.78367214
H      2.10027946     1.27453835    -2.75307739
H      3.58374987     1.03541745    -1.79352091
H      1.22056733    -2.43369810    -1.38443674
H     -0.86230024    -3.22902044    -2.52655287
H     -1.45266341    -1.51390528    -2.67247565
H      0.57937055    -0.90360599    -4.01494754
H      1.19989557    -2.61061769    -3.88557118
      21
Molecule      15086 -1903.52299133   CCC(OC)C1CN1
C      0.18941424     0.93837955     0.86180846
C      0.08655895    -0.41868610     0.16393972
C      0.56197073    -0.39131177    -1.29425601
O      1.94401378    -0.03545786    -1.31559157
C      2.27953056     1.01291209    -2.20044860
C      0.35871226    -1.74359278    -1.96324802
C      1.23521295    -2.21956384    -3.05777200
N      1.31973032    -2.82886063    -1.71569108
H      1.22248765     1.29670034     0.85634366
H     -0.43329603     1.69105229     0.36444691
H     -0.14003269     0.87188699     1.90293096
H      0.68111461    -1.16568609     0.70318074
H     -0.95016035    -0.77662273     0.17973519
H     -0.02101584     0.36606172    -1.84169552
H      2.00905393     0.78229267    -3.24075880
H      1.79037234     1.95580441    -1.91600937
H      3.36279523     1.14838378    -2.14174664
H     -0.67938958    -2.07316399    -1.96062997
H      0.83142226    -2.86569428    -3.83235085
H      2.05362313    -1.58121261    -3.37457664
H      2.12776095    -2.42220299    -1.24580646
      20
Molecule      15087 -1839.24280386   CCC(OC)C1CO1
C      0.17114652     0.76050003     0.96930916
C      0.15835713    -0.53139323     0.15128330
C      0.60902523    -0.33377105    -1.29947750
O      1.95299621     0.12437263    -1.28264595
C      2.28910372     0.96910669    -2.36098158
C      0.44277617    -1.62557439    -2.09255964
C      1.54693661    -2.29605789    -2.79141861
O      1.05773713    -2.79554342    -1.54759394
H      1.17161373     1.20030928     0.97565356
H     -0.52192200     1.50257397     0.55598769
H     -0.12545252     0.57090660     2.00522946
H      0.81957460    -1.28014820     0.59905861
H     -0.84785580    -0.96827001     0.14193983
H     -0.03037212     0.42979796    -1.77483597
H      2.17005254     0.47332221    -3.33569425
H      1.67576514     1.88312969    -2.36376974
H      3.33842650     1.24872680    -2.23694286
H     -0.57213937    -1.79691857    -2.45825590
H      1.33642612    -2.91540558    -3.66290280
H      2.54278943    -1.86312831    -2.74682935
      20
Molecule      15088 -1840.17716546   COC(CO)C1CC1
C      0.06079394     1.42512810    -0.05317595
O     -0.03672068     0.01762398    -0.12228643
C      0.68637362    -0.58129713    -1.20044016
C      2.13546621    -0.82434131    -0.75252675
O      2.19538770    -1.57960110     0.43882867
C     -0.02580745    -1.85797659    -1.60377448
C     -0.80282998    -2.68320987    -0.61345374
C     -1.52873779    -1.91896083    -1.69321905
H      1.09303984     1.76908409     0.10215433
H     -0.32788756     1.89821758    -0.96669587
H     -0.54507851     1.74705657     0.79746631
H      0.69732974     0.10934457    -2.06016461
H      2.67438722    -1.38382550    -1.52535202
H      2.64949842     0.14514689    -0.63759488
H      1.51117777    -1.21235928     1.01194247
H      0.52243154    -2.41270017    -2.36046267
H     -0.73750329    -3.76264091    -0.68919984
H     -0.88941479    -2.30569670     0.39755694
H     -2.08007106    -1.03844603    -1.38379027
H     -1.97151238    -2.46829293    -2.51672968
      19
Molecule      15089 -1713.05127715   COC(CO)C1CN1
C      0.15214128    -0.50903422     1.32758997
O     -0.20894109    -0.98285194     0.04958436
C      0.61535582    -0.51784991    -1.00804176
C      1.83776720    -1.43142027    -1.17982785
O      2.79116768    -0.72039001    -1.96260784
C     -0.24556451    -0.47364439    -2.25315116
C     -0.73585310     0.81827276    -2.78997129
N      0.30007654     0.05815835    -3.50881440
H      1.16716929    -0.81359703     1.62271962
H      0.09388540     0.58880926     1.38242315
H     -0.55777583    -0.93580708     2.04043892
H      0.99506367     0.49390710    -0.78986843
H      2.25092039    -1.68606359    -0.19270040
H      1.52858708    -2.36708139    -1.66558161
H      3.40142083    -1.35196809    -2.35251682
H     -0.86317272    -1.36244413    -2.37237003
H     -1.69709413     0.87074254    -3.29348630
H     -0.45215161     1.72622141    -2.26260548
H      1.22415034     0.44354494    -3.32955111
      18
Molecule      15090 -1651.85027864   COC(CO)C1CO1
C     -0.30469955     1.31906201     0.01951858
O     -0.19306423    -0.09050427     0.02069202
C      0.65559823    -0.61630706     1.04244854
C     -0.15174017    -0.79739139     2.33403793
O     -1.31813177    -1.55953148     2.09159278
C      1.18490306    -1.93857353     0.53160531
C      2.47182634    -2.03192571    -0.16030902
O      2.34437669    -2.42464162     1.21026279
H      0.67384182     1.79642200    -0.13615704
H     -0.96462004     1.58697226    -0.80902229
H     -0.73566420     1.71016080     0.95188484
H      1.50756902     0.05565264     1.22460106
H      0.45273109    -1.33820013     3.06895212
H     -0.39675490     0.18766899     2.76320052
H     -1.70800052    -1.18911395     1.28945944
H      0.42212518    -2.69043819     0.33633698
H      2.64978198    -2.84358188    -0.86370252
H      3.05609947    -1.12922458    -0.33505817
      20
Molecule      15091 -1842.44498468   OCC(CO)C1CC1
O     -0.17638473     1.40074316     0.11331426
C     -0.10987364    -0.02006111     0.11476195
C     -1.51636294    -0.57258867    -0.12944548
C     -2.02792727    -0.15180860    -1.51814201
O     -3.39988268    -0.45140165    -1.73246871
C     -1.54010033    -2.07691966     0.05865388
C     -1.66722402    -2.68430243     1.43646418
C     -2.80557198    -2.78835450     0.45275404
H      0.71587142     1.74500061     0.21065071
H      0.57228239    -0.38610307    -0.67119584
H      0.26529840    -0.40004366     1.07662630
H     -2.17245146    -0.11165292     0.62451834
H     -1.82149915     0.91527072    -1.66937554
H     -1.48100652    -0.70658033    -2.29059721
H     -3.91576515     0.13898446    -1.17467086
H     -0.89561381    -2.61454163    -0.63473688
H     -1.09498279    -3.57701443     1.66376070
H     -1.78399572    -2.00865850     2.27826082
H     -3.68687916    -2.18184754     0.62517564
H     -3.01547266    -3.75213132     0.00279008
      19
Molecule      15092 -1717.50157430   OCC(CO)C1CN1
O      0.32159842     1.25467430     0.00266494
C      0.01789838    -0.11145688    -0.16963541
C     -1.47655063    -0.44885235     0.04022309
C     -2.34362314     0.04327971    -1.12166025
O     -2.08019950     1.43096374    -1.33205308
C     -1.62710617    -1.93673559     0.33026195
C     -2.73330189    -2.79571346    -0.16426543
N     -1.36467529    -2.97994795    -0.68141992
H     -0.29785331     1.73767775    -0.55900218
H      0.33226343    -0.47882569    -1.16302815
H      0.61374345    -0.65830824     0.56944868
H     -1.79504420     0.09502627     0.93936092
H     -2.11304779    -0.52669148    -2.03632137
H     -3.40693754    -0.10781004    -0.89105208
H     -2.53499408     1.71582632    -2.12950667
H     -1.20277549    -2.20506907     1.29650849
H     -3.10160334    -3.60935781     0.45452634
H     -3.48350183    -2.36587481    -0.82140563
H     -1.29128824    -2.56390307    -1.60682652
      18
Molecule      15093 -1655.16039108   OCC(CO)C1CO1
O     -0.03922098     1.35639331    -0.11114208
C     -0.06556711    -0.06323015    -0.06032478
C     -1.53117919    -0.51354929    -0.02734064
C     -2.23299168    -0.14581812    -1.34453496
O     -3.65273897    -0.20946025    -1.27559344
C     -1.59505611    -1.99050640     0.31933119
C     -2.62602496    -2.91390677    -0.16744836
O     -1.30687149    -2.92138302    -0.73013595
H      0.86845232     1.63697170    -0.25810600
H      0.43303696    -0.50849150    -0.93501181
H      0.45284192    -0.43533782     0.83734080
H     -2.01317427     0.04266183     0.79093473
H     -1.89523623     0.85097084    -1.65149199
H     -1.93805682    -0.86098383    -2.11834558
H     -3.94814427     0.47234982    -0.66377045
H     -1.10929462    -2.24432984     1.26476068
H     -2.87542013    -3.79207268     0.42696616
H     -3.41165088    -2.53629523    -0.81465432
      19
Molecule      15094 -1716.78495849   OCC(CO)N1CC1
O     -0.27165390     1.65165310    -0.10882613
C      0.05766845     0.27980665     0.12366448
C     -1.18144058    -0.62384392     0.06359734
C     -2.13720551    -0.34301922     1.23956511
O     -2.59937405     0.99269348     1.31926230
N     -1.71566150    -0.52532422    -1.30709387
C     -2.85039639    -1.36181852    -1.67841029
C     -3.01611174     0.11022855    -1.56998583
H     -0.62386841     1.69268307    -1.00624567
H      0.79533684    -0.06533702    -0.61148913
H      0.51466753     0.24218502     1.11773047
H     -0.82701426    -1.65723632     0.18566083
H     -3.02430967    -0.98568218     1.17594366
H     -1.60929526    -0.63496191     2.16383591
H     -1.87217523     1.56108281     1.02331026
H     -2.77776152    -1.84479838    -2.64945507
H     -3.31590922    -1.97195699    -0.90628813
H     -3.57527953     0.50495704    -0.72921047
H     -3.05090631     0.71536275    -2.47291914
      16
Molecule      15095 -1665.86382010   C#CC#CCC1CC1
C      0.06299015    -3.69840546    -0.27887324
C      0.04461743    -2.49837064    -0.14391132
C      0.02319461    -1.14623076     0.00808353
C      0.00352479     0.05651586     0.14218781
C     -0.00003233     1.50395650     0.30948647
C      1.38615747     2.12505810     0.19229653
C      1.94434842     2.47814713    -1.15967454
C      1.52274413     3.57114549    -0.20656669
H      0.07959255    -4.75312775    -0.39739574
H     -0.66372371     1.95410605    -0.44147196
H     -0.43771458     1.75311638     1.28609071
H      2.09553813     1.75267446     0.92491740
H      3.00292404     2.32485928    -1.33578919
H      1.32024863     2.29440284    -2.02814283
H      0.61654900     4.12240824    -0.43672904
H      2.29170848     4.16613597     0.27319866
      15
Molecule      15096 -1540.21320655   C#CC#CCC1CN1
C      0.07736897    -3.68596682     0.26287622
C      0.05337005    -2.48576873     0.13229391
C      0.02492863    -1.13328060    -0.01517959
C     -0.00085230     0.06943706    -0.14527922
C     -0.01752628     1.51720138    -0.30883868
C      1.36830983     2.14611593    -0.24656554
C      1.52414300     3.52270249     0.28156356
N      2.03191723     2.36594899     1.04178502
H      0.10056165    -4.74111526     0.37728906
H     -0.48528084     1.76810384    -1.27106644
H     -0.65495373     1.96760611     0.46513933
H      2.04345306     1.80510929    -1.02800728
H      2.28947419     4.18092320    -0.11913340
H      0.63178423     4.03291704     0.63710507
H      1.39824079     2.14115863     1.80567210
      14
Molecule      15097 -1476.93577921   C#CC#CCC1CO1
C      0.05868361    -3.72924135     0.19748242
C      0.04008502    -2.52569431     0.10173850
C      0.01682032    -1.16952067    -0.00744006
C     -0.00618020     0.03627712    -0.10265432
C     -0.01610812     1.48627407    -0.23056284
C      1.38072578     2.08900520    -0.26187175
C      1.63000902     3.45067728     0.22281766
O      2.00779046     2.30876055     0.99591773
H      0.07740455    -4.78716288     0.28377049
H     -0.54425437     1.76894598    -1.15190621
H     -0.57044442     1.93322120     0.60386669
H      2.03894564     1.67910914    -1.02808243
H      2.45207054     4.03173173    -0.19169550
H      0.80523702     4.03600717     0.62799425
      15
Molecule      15098 -1535.35628326   C#CC#CCN1CC1
C      0.02267406    -3.18641565    -0.98634010
C      0.02698404    -2.07329364    -0.51835157
C      0.03241544    -0.81815297     0.00757493
C      0.02922379     0.29535248     0.48501029
C      0.05441372     1.65471013     1.02860513
N      0.87933581     2.64451977     0.32652376
C      2.13838324     2.21382299    -0.27253348
C      0.97370257     2.57756155    -1.12818639
H      0.01873226    -4.16562148    -1.39681300
H     -0.97036477     2.04610490     1.05914904
H      0.40335245     1.61707525     2.06837469
H      2.96949373     2.90096198    -0.14355351
H      2.39696826     1.15841916    -0.22565863
H      0.47171314     1.75969082    -1.64008050
H      0.93596795     3.53604788    -1.63751984
      15
Molecule      15099 -1579.45576621   N#CC#CCC1CC1
N      0.05617657    -3.64593649    -0.32931973
C      0.03867884    -2.49317846    -0.18472256
C      0.01826197    -1.13904645    -0.01485000
C     -0.00337394     0.05993944     0.13435835
C     -0.00275059     1.50421061     0.31808203
C      1.38642638     2.11794617     0.19649007
C      1.93962273     2.47303069    -1.15759548
C      1.52464634     3.56434109    -0.20067124
H     -0.67277111     1.95692314    -0.42475714
H     -0.43533595     1.73663797     1.30050117
H      2.09583302     1.74185410     0.92687198
H      2.99683259     2.31534744    -1.33675331
H      1.31217188     2.29402345    -2.02456156
H      0.61923077     4.11871199    -0.42566658
H      2.29646924     4.15452808     0.27993815
      14
Molecule      15100 -1453.27427966   N#CC#CCC1CN1
N      0.06257060    -3.63525254     0.32917702
C      0.04572050    -2.48245229     0.18676476
C      0.02310649    -1.12777877     0.01877539
C     -0.00256558     0.07079090    -0.12935782
C     -0.01538728     1.51520624    -0.31371037
C      1.37360025     2.13801567    -0.24748504
C      1.52699525     3.52250885     0.26074340
N      2.02602498     2.37684408     1.04216202
H     -0.47584944     1.74526355    -1.28408612
H     -0.66165326     1.97045885     0.44897974
H      2.05256854     1.78268659    -1.01892705
H      2.29616061     4.17179418    -0.14642346
H      0.63270140     4.03965886     0.60071157
H      1.39039135     2.16691361     1.80850823
      13
Molecule      15101 -1389.98241959   N#CC#CCC1CO1
N      0.07453265    -3.66639712     0.32865170
C      0.05258532    -2.51122147     0.20799856
C      0.02480256    -1.15402929     0.06268086
C     -0.00605150     0.04637234    -0.06635678
C     -0.02110990     1.49124084    -0.23405755
C      1.37682544     2.09420064    -0.26511640
C      1.61897262     3.45898628     0.21413703
O      1.99351535     2.32024065     0.99434902
H     -0.54327155     1.73980940    -1.16777324
H     -0.58793514     1.95019051     0.58463543
H      2.03713717     1.68031725    -1.02709435
H      2.44280268     4.03787498    -0.19890554
H      0.79045695     4.04425376     0.61101682
      14
Molecule      15102 -1447.52064534   N#CC#CCN1CC1
N      0.09585183    -3.64734565    -0.25164013
C      0.06288376    -2.49385271    -0.11832637
C      0.02139540    -1.13787972     0.03605181
C     -0.01548954     0.06116137     0.17313853
C     -0.07136626     1.51029657     0.32583027
N      1.26282778     2.10500673     0.27622319
C      1.76447706     2.43712763    -1.05561471
C      1.30376121     3.50841953    -0.13038329
H     -0.75255261     1.91693963    -0.44541026
H     -0.51897975     1.75031033     1.29877819
H      2.82333408     2.25798990    -1.21234559
H      1.13115771     2.21147974    -1.91177584
H      0.36200569     4.00056074    -0.36807003
H      2.01861229     4.12657623     0.40365957
      16
Molecule      15103 -1657.93147290   C#CCC#CC1CC1
C     -0.09038005    -0.92154664    -0.83370791
C      0.00519592     0.09832854    -0.20744604
C      0.10624609     1.34198049     0.56046079
C      1.40315593     2.00995049     0.43748810
C      2.46970349     2.56072460     0.33889571
C      3.74127771     3.21415083     0.22672867
C      4.49813527     3.19325811    -1.09244087
C      3.88563260     4.47485842    -0.61215993
H     -0.16857726    -1.82335825    -1.38852361
H     -0.69437628     2.02544711     0.24427315
H     -0.09491360     1.12771014     1.61949787
H      4.35654049     3.17256051     1.12097066
H      5.57529304     3.08105268    -1.04311331
H      4.02548921     2.68059998    -1.92148376
H      2.99627429     4.83493531    -1.11520194
H      4.53790506     5.25197529    -0.23005667
      15
Molecule      15104 -1532.20179316   C#CCC#CC1CN1
C     -0.01448077    -0.88579868    -0.93784845
C      0.07853281     0.06581711    -0.21201026
C      0.17783831     1.22564092     0.67662649
C      1.40959382     1.99693936     0.49996792
C      2.42615782     2.62718805     0.35795467
C      3.62414049     3.40031731     0.18933310
C      4.55763896     3.08951050    -0.93534051
N      3.76145282     4.31965045    -0.96845576
H     -0.09301500    -1.72784322    -1.57991925
H     -0.69309563     1.87738789     0.51976411
H      0.10796936     0.88929695     1.72046245
H      4.04861097     3.80542500     1.10440950
H      5.62419588     3.23629294    -0.79085296
H      4.28838420     2.26764635    -1.59183369
H      2.96034767     4.19039373    -1.58221828
      14
Molecule      15105 -1466.69356965   C#CCC#CC1CO1
C     -0.08798472    -1.23315919     0.01978426
C     -0.03199851    -0.03418697     0.02255322
C      0.02107275     1.42883485     0.02625121
C      1.38412489     1.96093481    -0.02262822
C      2.49914831     2.41105216    -0.06542122
C      3.84338410     2.92167618    -0.08638682
C      4.36431751     3.70280678    -1.22582358
O      4.01353242     4.34703008    -0.00824792
H     -0.13375814    -2.29402580     0.01775376
H     -0.55416323     1.81567115    -0.82619035
H     -0.48701006     1.80870233     0.92352353
H      4.56248680     2.36183506     0.51076906
H      5.42922895     3.66332362    -1.45173081
H      3.70768856     3.90242680    -2.07036864
      15
Molecule      15106 -1575.59281792   N#CCC#CC1CC1
N      0.16081563    -1.14264607    -0.61931984
C      0.16935506    -0.11588699    -0.09125455
C      0.16429813     1.19041967     0.58345816
C      1.42361739     1.91633881     0.44516455
C      2.46242787     2.51469032     0.33369719
C      3.70026782     3.22499360     0.20633118
C      4.50467502     3.12882830    -1.08174858
C      3.80940285     4.41133688    -0.74050693
H     -0.67073234     1.77778769     0.17935849
H     -0.06802069     1.02430001     1.64353155
H      4.28067802     3.29517627     1.12145502
H      5.58307939     3.07901187    -0.98473707
H      4.09106801     2.51817517    -1.87510478
H      2.92169707     4.67580976    -1.30232041
H      4.40439448     5.25384314    -0.40707023
      14
Molecule      15107 -1449.35234548   N#CCC#CC1CN1
N     -0.13096359    -0.68003446    -1.13931418
C      0.00899677     0.15777622    -0.35740536
C      0.17383325     1.22428027     0.64005696
C      1.41344104     1.97772884     0.47073002
C      2.44012648     2.59117336     0.33265625
C      3.65132308     3.34446749     0.17311557
C      4.51435465     3.11291931    -1.02560914
N      3.75999078     4.36262067    -0.90084775
H     -0.69812725     1.88864872     0.57817816
H      0.13858245     0.76872906     1.63822116
H      4.13239751     3.64743383     1.09944176
H      5.59079375     3.21344369    -0.92292453
H      4.18455404     2.36490539    -1.74012321
H      2.92597899     4.31946285    -1.48201388
      13
Molecule      15108 -1383.73681785   N#CCC#CC1CO1
N     -0.07111916    -0.93702762    -0.81521246
C     -0.00032127     0.07298041    -0.26064953
C      0.07602013     1.35603578     0.45137342
C      1.37190729     2.01405562     0.31154768
C      2.43482915     2.56320781     0.18949431
C      3.70972453     3.21895384     0.07386235
C      4.47244028     3.20319667    -1.19085181
O      3.78209122     4.37399108    -0.77573325
H     -0.72274051     2.00761212     0.07410310
H     -0.15050822     1.17624378     1.51012117
H      4.26924552     3.31808898     1.00312671
H      5.55947172     3.25347269    -1.14940298
H      4.05187509     2.68849004    -2.05216956
      20
Molecule      15109 -1937.18761933   C#CCCCC1CC1
C      0.00821995    -1.18575479    -0.27136376
C     -0.00947942     0.00186294    -0.08582964
C      0.00391890     1.44296061     0.13363930
C      1.41343760     2.05897894     0.02483206
C      1.41197708     3.57421312     0.25897433
C      2.79165461     4.19001959     0.16066360
C      3.35529070     4.58979901    -1.18057386
C      2.95958180     5.64852819    -0.17946040
H      0.01190148    -2.23487447    -0.43355119
H     -0.66309661     1.92826701    -0.59150192
H     -0.41602567     1.66524540     1.12375565
H      2.07168829     1.56972895     0.75243933
H      1.82801628     1.83592795    -0.96454456
H      0.74939780     4.05672569    -0.47297458
H      0.98130004     3.79046290     1.24696128
H      3.50999381     3.78624576     0.87068719
H      4.41044045     4.42869396    -1.37180791
H      2.72291547     4.45881869    -2.05313504
H      2.06370453     6.22671773    -0.38211589
H      3.74488289     6.20898432     0.31569820
      18
Molecule      15110 -1749.42047095   C#CCCCC1CO1
C      0.04682377    -1.18576255     0.28151061
C      0.00847229     0.00547592     0.12574722
C     -0.00433489     1.45087111    -0.06259800
C      1.40752567     2.06976876    -0.06996504
C      1.37844002     3.58916956    -0.27593833
C      2.76173524     4.19226821    -0.27550788
C      3.04872884     5.51207774     0.29824177
O      3.40195351     4.31774504     0.99834760
H      0.06970837    -2.23804017     0.42048354
H     -0.51417392     1.69154940    -1.00521016
H     -0.60260584     1.91735687     0.73134886
H      1.90883439     1.84143299     0.87616548
H      2.00027075     1.59562175    -0.86104958
H      0.88741145     3.82889078    -1.22932304
H      0.78647749     4.06227348     0.51700549
H      3.42699531     3.83087663    -1.06304075
H      3.88483555     6.09997737    -0.07827452
H      2.23878646     6.09071527     0.74134623
      19
Molecule      15111 -1808.10076393   C#CCCCN1CC1
C      0.06647552    -1.18599628    -0.27510958
C      0.02087856     0.00020365    -0.08632660
C     -0.00327418     1.44058697     0.13661399
C      1.39265295     2.08731251     0.04187515
C      1.34282507     3.59819872     0.26626719
N      2.68116430     4.17404068     0.21406296
C      3.14945332     4.60028780    -1.10108372
C      2.75995970     5.60182874    -0.07050019
H      0.09609544    -2.23442433    -0.43912580
H     -0.67654253     1.90964741    -0.59349330
H     -0.43737287     1.64878977     1.12369865
H      2.06050469     1.63475314     0.78124422
H      1.82300579     1.87418938    -0.94293372
H      0.66389626     4.06396024    -0.47434516
H      0.92523312     3.81432943     1.25815364
H      4.19569331     4.40684714    -1.31916866
H      2.47589945     4.47419775    -1.94803660
H      1.82826008     6.14229018    -0.23264395
H      3.51633946     6.15356442     0.48031871
      18
Molecule      15112 -1745.99050420   C#CCCOC1CC1
C     -0.08917533    -1.01157395    -0.52074870
C     -0.00060907     0.10743303    -0.09145795
C      0.14007984     1.46595657     0.41386420
C      1.48845061     2.08857654     0.03643319
O      1.51327418     3.39612701     0.57617717
C      2.70199011     4.07606662     0.31950173
C      2.87185156     4.79448764    -0.99570613
C      2.62076622     5.56610850     0.28608487
H     -0.18117130    -2.00126594    -0.89390237
H     -0.66141389     2.10341461     0.02193212
H      0.04170670     1.47932040     1.50576927
H      2.31102719     1.48133285     0.44443759
H      1.60559163     2.11275783    -1.05654322
H      3.58477022     3.61426858     0.76428162
H      3.85650848     4.83269835    -1.44838409
H      2.04830846     4.73104470    -1.69820132
H      1.63464208     5.99660636     0.41688922
H      3.43056678     6.13890064     0.72332506
      18
Molecule      15113 -1742.15767636   C#CCOCC1CC1
C      0.05124255    -1.10014810    -0.38054920
C      0.06988210     0.08033033    -0.16165352
C      0.05756846     1.51221037     0.10892768
O      1.36317974     2.03892479    -0.00327159
C      1.40567502     3.43083704     0.25925711
C      2.83009799     3.90079429     0.17447392
C      3.43385071     4.23065206    -1.16510621
C      3.11678536     5.33631602    -0.19057092
H      0.04264297    -2.14397687    -0.57536040
H     -0.62616634     2.01524705    -0.59752071
H     -0.34939344     1.69420294     1.11924028
H      0.78197921     3.97741016    -0.47030881
H      0.98657747     3.63797249     1.25951816
H      3.48945660     3.44153603     0.90482069
H      4.47303909     3.97353641    -1.33535776
H      2.80145693     4.12686335    -2.04043102
H      2.27431673     5.98349524    -0.41247191
H      3.93641939     5.83649303     0.31264847
      17
Molecule      15114 -1616.59930670   C#CCOCC1CN1
C      0.07698302    -1.09755510     0.37196936
C      0.07984857     0.08485307     0.16385518
C      0.04830872     1.51846299    -0.09161273
O      1.35653792     2.05178045    -0.02704135
C      1.38134633     3.44640145    -0.26616322
C      2.80945874     3.91439940    -0.25624271
C      3.12329522     5.27657873     0.24372657
N      3.52459163     4.09045977     1.01431676
H      0.08296585    -2.14334216     0.55690849
H     -0.39781866     1.70989143    -1.08305754
H     -0.60755590     2.01167842     0.64705464
H      0.91241196     3.67594314    -1.23899476
H      0.80196683     3.98092313     0.50839095
H      3.42500903     3.48933150    -1.04568727
H      3.94228411     5.83943594    -0.19425763
H      2.30061984     5.88796582     0.60765001
H      2.88666490     3.94069883     1.79286000
      16
Molecule      15115 -1552.90772311   C#CCOCC1CO1
C      0.02401444    -1.16559462     0.21768870
C      0.04701573     0.03094652     0.12214164
C      0.03859234     1.48269398     0.00531496
O      1.36461677     1.97369294    -0.02860236
C      1.41469939     3.37684372    -0.17976799
C      2.85689218     3.79964645    -0.20293717
C      3.25341436     5.16217432     0.16918828
O      3.47415159     4.06686964     1.05595747
H      0.01226945    -2.22398769     0.30388132
H     -0.50510786     1.77811584    -0.90915507
H     -0.51315468     1.92080130     0.85466813
H      0.92171829     3.68032002    -1.12075360
H      0.89859534     3.88596687     0.65034850
H      3.48159810     3.24354444    -0.90206088
H      4.14579270     5.60184497    -0.27345396
H      2.49564893     5.87729068     0.48861091
      19
Molecule      15116 -1855.78269844   N#CCCCC1CC1
N     -0.01380373    -1.12983079    -0.31302503
C     -0.01883903     0.00969307    -0.12066507
C     -0.00068207     1.45097472     0.11920972
C      1.41245997     2.05665268     0.00572426
C      1.41252319     3.56844932     0.26274615
C      2.79369436     4.17986894     0.16269159
C      3.34988189     4.59298031    -1.17799046
C      2.96277398     5.64135715    -0.16324346
H     -0.67760841     1.92998100    -0.59827716
H     -0.41668479     1.64185075     1.11563116
H      2.07393044     1.55522717     0.72118224
H      1.81639348     1.84761426    -0.99051011
H      0.74594640     4.06167855    -0.45798181
H      0.98948332     3.76954163     1.25703935
H      3.51431011     3.76650157     0.86463026
H      4.40326416     4.43018236    -1.37641133
H      2.71235731     4.47402000    -2.04851146
H      2.06723994     6.22387363    -0.35427075
H      3.75203801     6.19351299     0.33452460
      17
Molecule      15117 -1667.68924514   N#CCCCC1CO1
N      0.04001988    -1.12587593     0.39462181
C      0.01300956     0.01524442     0.21474893
C      0.00071481     1.45828822    -0.01505253
C      1.41512706     2.06988167    -0.02894877
C      1.38303536     3.58113703    -0.28905853
C      2.76716109     4.18351173    -0.28143534
C      3.04413026     5.51488845     0.26971641
O      3.38316020     4.33445118     1.00032375
H     -0.50734771     1.65225931    -0.96732745
H     -0.60827640     1.92895957     0.76578944
H      1.90527666     1.87690706     0.93033170
H      2.01484021     1.56854853    -0.79691623
H      0.90941323     3.78551673    -1.25897079
H      0.77619565     4.07845251     0.47709221
H      3.44405027     3.80453410    -1.05032233
H      3.88762781     6.09323232    -0.10430328
H      2.22696294     6.10300284     0.68591751
      18
Molecule      15118 -1726.50257013   N#CCCCN1CC1
N      0.04649750    -1.13226154    -0.30740289
C      0.01487982     0.00615939    -0.11173627
C     -0.00576436     1.44696483     0.12999462
C      1.39251008     2.08556029     0.02620560
C      1.34240850     3.59503752     0.26519388
N      2.68184097     4.16314488     0.21016558
C      3.14173483     4.61182879    -1.10159633
C      2.76675735     5.59584751    -0.04924865
H     -0.69124943     1.90741018    -0.59163079
H     -0.43322273     1.62480990     1.12400245
H      2.06576393     1.62679745     0.75611861
H      1.81224513     1.88146930    -0.96451066
H      0.65890552     4.06686606    -0.46717324
H      0.93117634     3.80071003     1.26190677
H      4.18479181     4.41563406    -1.33096362
H      2.46061604     4.50535487    -1.94512471
H      1.83705493     6.14460553    -0.19286246
H      3.53094165     6.13155947     0.50612153
      17
Molecule      15119 -1663.92669837   N#CCCOC1CC1
N     -0.11574098    -0.94337911    -0.60657254
C     -0.00911783     0.12110422    -0.17029809
C      0.14717076     1.46726524     0.37054139
C      1.49645463     2.08903839    -0.00980583
O      1.52189860     3.37581564     0.56882705
C      2.71009757     4.06704041     0.32276270
C      2.86933927     4.81764843    -0.97486117
C      2.62231151     5.55652070     0.32648742
H     -0.66261648     2.10443334     0.00003927
H      0.05776346     1.43452480     1.46130618
H      2.31981715     1.46641050     0.37177509
H      1.59912189     2.14248122    -1.10299533
H      3.59397153     3.59545110     0.75361509
H      3.85143501     4.86861080    -1.43144584
H      2.04253286     4.76977989    -1.67479906
H      1.63543414     5.98011918     0.47271943
H      3.43227892     6.12034502     0.77455744
      18
Molecule      15120 -1725.60083902   N#CCNCC1CC1
N     -0.04699398    -0.97937598    -0.26380835
C      0.24084148     0.08958110     0.06549222
C      0.63815022     1.43716849     0.48663609
N      0.66949083     2.34865883    -0.65074594
C      0.98261577     3.73531216    -0.29687225
C      2.38041230     3.99848167     0.23430692
C      3.53489015     4.12190622    -0.73153774
C      3.02866761     5.33928155     0.00054554
H     -0.10501590     1.80411683     1.20603580
H      1.58870507     1.34297232     1.04033883
H      1.33808272     2.01011827    -1.33589236
H      0.82465462     4.34086328    -1.19755812
H      0.23309044     4.06625955     0.43407035
H      2.60869681     3.53000759     1.18818680
H      4.49666423     3.71019610    -0.44707168
H      3.31916528     4.04752560    -1.79331087
H      2.47240773     6.07668360    -0.56938751
H      3.64158967     5.76078965     0.78915176
      17
Molecule      15121 -1600.82685620   N#CCNCC1CN1
N      0.05787273    -1.11423351     0.31431873
C      0.03902468     0.03021537     0.16097614
C      0.00870893     1.48607887    -0.00353880
N      1.35437809     2.04134755    -0.03402632
C      1.36560957     3.49551683    -0.16759835
C      2.77939861     4.01787810    -0.13145034
C      3.05584581     5.39850540     0.32812174
N      3.45401054     4.24903028     1.16079180
H     -0.48866943     1.71512010    -0.95477989
H     -0.63751141     1.90335244     0.79166144
H      1.86376373     1.76276835     0.79861395
H      0.90097773     3.74723221    -1.13105913
H      0.76839556     4.00813650     0.61308286
H      3.43299072     3.57827328    -0.88116499
H      3.87912162     5.95941479    -0.10386471
H      2.21429099     6.00730383     0.64984733
H      2.78725137     4.14229682     1.92341203
      16
Molecule      15122 -1538.28549746   N#CCNCC1CO1
N      0.11175496    -1.10303184     0.41698113
C      0.07248693     0.03555094     0.22806764
C      0.01460910     1.48438923     0.01430707
N      1.35090062     2.06011672    -0.05581362
C      1.33277911     3.50785232    -0.24126906
C      2.74633492     4.02844558    -0.25507306
C      3.10056995     5.32137682     0.33873729
O      3.38378987     4.10160655     1.02617345
H     -0.50054186     1.67041665    -0.93680246
H     -0.62545615     1.91897448     0.80461110
H      1.86334203     1.84254363     0.79380435
H      0.85268593     3.72863725    -1.20431803
H      0.75991379     4.03954443     0.53997039
H      3.38041400     3.62195564    -1.04292720
H      3.96932214     5.86278324    -0.03178017
H      2.32391777     5.94025721     0.78619130
      17
Molecule      15123 -1658.92670292   N#CCOCC1CC1
N      0.00483870    -1.01708944    -0.54634501
C      0.03312520     0.10792512    -0.28907352
C      0.02693821     1.53584930     0.04439482
O      1.33002388     2.04390882    -0.06422627
C      1.39824368     3.42896968     0.25693050
C      2.82827918     3.87595583     0.17045738
C      3.42142456     4.23950237    -1.16566650
C      3.13314950     5.31802925    -0.15385093
H     -0.67114057     2.05006501    -0.63773944
H     -0.37546387     1.65468911     1.06463299
H      0.77267610     4.00913064    -0.44267257
H      0.99518486     3.59416279     1.27036114
H      3.48754721     3.38400554     0.87900211
H      4.45389398     3.96979042    -1.35507414
H      2.77829514     4.17331646    -2.03676636
H      2.29875560     5.98507644    -0.34489584
H      3.96551251     5.78800899     0.35713049
      16
Molecule      15124 -1532.91087886   N#CCOCC1CN1
N      0.01053176    -1.00016382     0.62408285
C      0.03539484     0.12026825     0.34759723
C      0.02182437     1.54194021    -0.00927094
O      1.32725302     2.05378164     0.06982112
C      1.38876792     3.43299659    -0.26851341
C      2.82463250     3.87164165    -0.23489932
C      3.14619874     5.26077419     0.18066188
N      3.49501478     4.12573984     1.04598974
H     -0.39495715     1.64477144    -1.02509424
H     -0.66492743     2.06733595     0.67544966
H      0.96155424     3.59345873    -1.27273384
H      0.79000454     4.02600487     0.44451521
H      3.45904389     3.38100920    -0.96931285
H      3.99086430     5.77597353    -0.26666080
H      2.32309846     5.91066415     0.46895519
H      2.83001104     4.04232912     1.81158267
      15
Molecule      15125 -1469.19042983   N#CCOCC1CO1
N     -0.00392131    -1.09079350     0.51416986
C      0.02636819     0.05076160     0.34593684
C      0.01947490     1.50020236     0.12748788
O      1.34274271     1.96920726     0.08420450
C      1.41519386     3.36067225    -0.17890393
C      2.86308403     3.76216447    -0.18070421
C      3.26290484     5.14406186     0.10805391
O      3.43418337     4.11226624     1.07805804
H     -0.51707020     1.70889926    -0.81330467
H     -0.55413597     1.97575386     0.93996739
H      0.95907566     3.58566123    -1.15830038
H      0.87602087     3.93459325     0.59063939
H      3.50394515     3.14982983    -0.81499637
H      4.17731429     5.53941968    -0.33072108
H      2.50385586     5.88872015     0.34609182
      16
Molecule      15126 -1633.28854854   O=CC#CCC1CC1
O     -0.04212295    -0.00404504     0.25933712
C      0.04074042     1.20153490     0.19372019
C      1.26687159     1.93002466     0.00427099
C      2.27962975     2.57063163    -0.15061510
C      3.49854584     3.34588268    -0.34396953
C      3.29813886     4.84650025    -0.18950541
C      3.35167381     5.47910462     1.17540832
C      4.46728872     5.71825190     0.18662680
H     -0.85868877     1.84563991     0.27922961
H      4.25740613     2.99834714     0.36995323
H      3.90209454     3.11854122    -1.34042483
H      2.58227699     5.26698945    -0.88919030
H      2.66952777     6.29300592     1.39273942
H      3.55685199     4.83496207     2.02423788
H      5.42172006     5.23622875     0.37305509
H      4.54934267     6.69499764    -0.27652790
      15
Molecule      15127 -1507.54004352   O=CC#CCC1CN1
O     -0.02440502     0.01822105    -0.39132508
C      0.05059069     1.21602955    -0.23937560
C      1.28057964     1.93843416    -0.04033083
C      2.29589558     2.57119532     0.12575495
C      3.52058221     3.33475431     0.33011067
C      3.32296342     4.84011833     0.23168341
C      4.43058699     5.69428352    -0.25968294
N      3.21872449     5.49612306    -1.07546250
H     -0.85445332     1.85698255    -0.24413313
H      3.93095530     3.08132335     1.31749286
H      4.27483629     3.01141830    -0.40047236
H      2.63922781     5.24535481     0.97415042
H      4.56253450     6.69885427     0.13109315
H      5.35259244     5.20383648    -0.56343494
H      3.40275062     4.82860196    -1.82129224
      14
Molecule      15128 -1444.26136115   O=CC#CCC1CO1
O     -0.06821111    -0.00165189    -0.28527886
C      0.02876662     1.20333658    -0.24262953
C      1.26845040     1.91755419    -0.07675276
C      2.29280334     2.54312381     0.05584295
C      3.52512947     3.30034193     0.22513673
C      3.30357485     4.80367953     0.26209406
C      4.32961093     5.73488178    -0.21863964
O      3.16259613     5.45336763    -0.99555425
H     -0.86168526     1.85849128    -0.33132473
H      4.01632559     2.98272562     1.15508529
H      4.21550111     3.06157169    -0.59296806
H      2.60621403     5.14565698     1.02717067
H      4.38704556     6.73899887     0.19771686
H      5.26355191     5.34444077    -0.62130699
      15
Molecule      15129 -1502.08510370   O=CC#CCN1CC1
O     -0.08563491     0.03268404     0.14566676
C      0.03448669     1.23609685     0.17858975
C      1.27562757     1.93929464    -0.01332741
C      2.29679563     2.56379506    -0.17314809
C      3.54493266     3.29301123    -0.35762147
N      3.35437473     4.73981388    -0.26857620
C      3.41782964     5.30869728     1.07491974
C      4.53934021     5.50303417     0.11529434
H     -0.83431499     1.89975290     0.36553893
H      4.28237717     2.91398854     0.37539698
H      3.94998682     3.06115704    -1.35121039
H      2.71573156     6.11162735     1.27672808
H      3.58846496     4.63093983     1.90970589
H      5.46086181     4.95635365     0.30995629
H      4.67251199     6.44960500    -0.39946365
      16
Molecule      15130 -1635.60656852   O=CCC#CC1CC1
O     -0.35719107     0.14883289     0.24105466
C     -0.04491843     1.28403310     0.00576455
C      1.39088970     1.72961375    -0.28178811
C      1.45646315     2.75355645    -1.31379973
C      1.45336785     3.59547138    -2.17704945
C      1.46736182     4.59115894    -3.20827347
C      1.05324013     6.02222008    -2.89869046
C      2.49351018     5.71421093    -3.17619207
H     -0.78851442     2.11054456    -0.00944936
H      1.79297418     2.12129323     0.66580794
H      1.98048459     0.84084806    -0.53069446
H      1.19941156     4.22861090    -4.19645696
H      0.47742415     6.54411616    -3.65447906
H      0.76561552     6.24110755    -1.87739611
H      3.18690504     5.72262632    -2.34391119
H      2.91828544     6.02241418    -4.12474953
      15
Molecule      15131 -1509.66039801   O=CCC#CC1CN1
O     -0.11846387     1.27140926     1.32295605
C      0.03111414     1.53447298     0.16152200
C      1.39276036     1.54295235    -0.53901408
C      1.52294163     2.64559399    -1.47932342
C      1.57406852     3.57868814    -2.24165068
C      1.68190532     4.67813156    -3.15808377
C      0.93219757     5.94437793    -2.89267735
N      2.38951594     5.91864562    -2.75249473
H     -0.82379002     1.78461496    -0.50356941
H      2.17327735     1.55200992     0.22898956
H      1.48058853     0.58372385    -1.07233915
H      1.86632793     4.40470226    -4.19383411
H      0.56122026     6.52176506    -3.73462065
H      0.31516233     5.97995573    -1.99985708
H      2.63814759     5.84622662    -1.76860780
      14
Molecule      15132 -1444.22622062   O=CCC#CC1CO1
O     -0.26174188     0.07607861     0.36490780
C      0.36908620     0.74343809    -0.40749182
C      1.11648864     2.01958558    -0.00678152
C      1.04913456     3.04905359    -1.03169807
C      0.96934624     3.87117554    -1.90854770
C      0.85383881     4.85157320    -2.95372155
C      1.66553215     6.08557438    -2.95410130
O      1.97624624     5.01642633    -3.83655516
H      0.47083895     0.47214847    -1.48024006
H      0.72100091     2.36087971     0.95551622
H      2.16518212     1.73082859     0.16318421
H     -0.10987998     4.88271382    -3.46085338
H      1.26097249     6.98337149    -3.41965663
H      2.37375128     6.24878922    -2.14422324
      16
Molecule      15133 -1564.13386751   O=CNC=NC1CC1
O     -0.80445820     0.85885157    -0.77078664
C     -0.17753093     1.58860795    -0.03987352
N      1.15665303     1.44445776     0.25976952
C      1.96532625     0.43390648    -0.24730540
N      3.18472852     0.37215323     0.08651244
C      4.00582893    -0.67646463    -0.44342504
C      4.25559020    -1.91942327     0.36773690
C      3.49918084    -2.01026816    -0.94160980
H     -0.61710145     2.46390324     0.47440104
H      1.60135341     2.10169042     0.88543254
H      1.43560313    -0.23869324    -0.92354236
H      4.87946763    -0.27468837    -0.95025551
H      5.26592374    -2.30903079     0.42370480
H      3.67686863    -2.03181371     1.27824896
H      2.43866195    -2.22696330    -0.88458607
H      3.99228528    -2.45437803    -1.79932824
      15
Molecule      15134 -1491.37979216   O=COC=NC1CC1
O     -0.10635272     0.38403121    -0.27916611
C      0.41351142     1.45043183    -0.37024109
O      0.99400752     2.04356219     0.72802949
C      1.44602964     3.33218034     0.63172700
N      1.09089681     4.12459658    -0.27566015
C      1.61714526     5.45870711    -0.30042750
C      2.93551989     5.88293187     0.30614489
C      2.77719876     5.79219712    -1.19723106
H      0.51433039     2.05946039    -1.27724953
H      2.12024164     3.54368790     1.46409440
H      0.81686596     6.19304457    -0.28224106
H      2.98892742     6.86281108     0.76730823
H      3.56459664     5.13920168     0.78138665
H      3.26645528     4.96140867    -1.69406966
H      2.73285727     6.70439150    -1.78120280
      17
Molecule      15135 -1599.34154129   N=COCCC1CO1
N     -0.03913905     1.22004145    -0.00443295
C     -0.11850467    -0.01944370    -0.22870869
O     -1.13495735    -0.73464488     0.28874965
C     -1.08463381    -2.14870813     0.10077903
C     -2.47440592    -2.70720476     0.38194174
C     -2.50045705    -4.21060643     0.26160378
C     -3.63056229    -4.92966877    -0.33687686
O     -2.41655321    -4.74240863    -1.06605037
H      0.77018178     1.60724113    -0.48518293
H      0.57376994    -0.61805703    -0.83790022
H     -0.78377165    -2.39046236    -0.92651558
H     -0.34428621    -2.58630461     0.78533246
H     -2.78165300    -2.41204000     1.39203529
H     -3.18662623    -2.26479686    -0.32158390
H     -1.88769852    -4.75125539     0.98613907
H     -3.84239271    -5.95435632    -0.03527281
H     -4.48781384    -4.36689993    -0.70407090
      20
Molecule      15136 -1911.97805392   O=CCCCC1CC1
O     -0.35884889     0.10124552    -0.14696541
C     -0.03682672     1.25289285    -0.00726898
C      1.35674419     1.79967662    -0.20947340
C      1.38223902     2.92896986    -1.25454492
C      2.76710162     3.57304787    -1.40390583
C      2.79731767     4.67557204    -2.44084202
C      2.38470204     6.08034359    -2.07464972
C      3.83196912     5.76858300    -2.37008835
H     -0.78932169     2.02417835     0.28566692
H      1.69854437     2.19905310     0.75716192
H      2.01940183     0.97511812    -0.48888055
H      1.05841476     2.52998488    -2.22427835
H      0.65184022     3.70139781    -0.98100934
H      3.08461329     3.97947981    -0.43382976
H      3.50116103     2.79865217    -1.66481538
H      2.52299329     4.35154726    -3.44231486
H      1.82428814     6.66419066    -2.79633918
H      2.11177257     6.27435840    -1.04193175
H      4.52661222     5.75428261    -1.53631303
H      4.26039626     6.13665129    -3.29572895
      18
Molecule      15137 -1724.23726094   O=CCCCC1CO1
O     -0.67485991     0.65158711     0.45438285
C      0.16580910     0.91816468    -0.36487277
C      1.33580406     1.84822113    -0.13899991
C      1.36558816     2.98972755    -1.16914963
C      2.59990102     3.89014861    -1.02326351
C      2.62054468     4.99456131    -2.05148256
C      3.85884556     5.46099742    -2.68585100
O      2.95404495     4.60745348    -3.38887336
H      0.12448860     0.47946319    -1.39034868
H      1.28710998     2.22775292     0.88613662
H      2.25531155     1.25242549    -0.23873655
H      1.35128467     2.57513069    -2.18449637
H      0.45559276     3.59450946    -1.06634870
H      2.62182290     4.33476067    -0.01941046
H      3.51104405     3.28914534    -1.12895677
H      1.78707639     5.69850477    -1.99695771
H      3.92764454     6.48134544    -3.06051401
H      4.80850528     5.00600503    -2.40608762
      19
Molecule      15138 -1783.08760898   O=CCCCN1CC1
O     -0.63131595     1.01515020     0.88505655
C     -0.01244395     1.16743743    -0.13605088
C      1.36398242     1.78368339    -0.23597488
C      1.38141454     2.98259520    -1.19895089
C      2.78778456     3.54719809    -1.40421347
N      2.76571123     4.65174518    -2.35477771
C      2.55458742     5.98305286    -1.79275280
C      3.89332448     5.57453030    -2.29971543
H     -0.44223692     0.85395350    -1.11733550
H      1.69460905     2.06257671     0.76898301
H      2.04515545     1.00738395    -0.61564147
H      0.97651010     2.69016642    -2.17495016
H      0.72629651     3.77285766    -0.81273121
H      3.21538550     3.84743782    -0.42880940
H      3.44270634     2.76638758    -1.81163438
H      1.92158114     6.64875633    -2.37206147
H      2.43947156     6.06871675    -0.71283259
H      4.66881366     5.39018664    -1.55751499
H      4.25687234     5.93484090    -3.25773587
      18
Molecule      15139 -1719.88234523   O=CCCOC1CC1
O     -0.30052983     1.01276715     1.11332637
C      0.02409152     1.28634149    -0.01274927
C      1.39735176     1.76053808    -0.42852931
C      1.34214519     3.08243003    -1.19370033
O      2.62515997     3.32172813    -1.73946636
C      2.70790370     4.52400189    -2.44118785
C      2.96806294     5.80215682    -1.68423008
C      4.05835353     5.15498475    -2.51678524
H     -0.70345224     1.19538964    -0.85422204
H      2.03774380     1.83775292     0.45299744
H      1.82369989     1.00493713    -1.10327716
H      0.58837624     3.02753454    -1.99779248
H      1.04649138     3.90557337    -0.52602983
H      2.06095420     4.57365287    -3.31837097
H      2.51289717     6.72118057    -2.03647837
H      3.06303175     5.72299031    -0.60697369
H      4.85425620     4.65135998    -1.98046823
H      4.35920257     5.62363065    -3.44671215
      18
Molecule      15140 -1719.11364613   O=CCOCC1CC1
O     -0.30933329     0.47485908     0.72052145
C     -0.00898434     1.35380625    -0.04246920
C      1.40218633     1.89529896    -0.19217283
O      1.38015717     2.91914090    -1.14917571
C      2.65278410     3.49664325    -1.38863978
C      2.52692798     4.53914242    -2.46290482
C      2.07114746     5.93107713    -2.11004508
C      3.50639073     5.68579175    -2.49994997
H     -0.74705519     1.84936112    -0.71098876
H      1.75059130     2.25105880     0.79310436
H      2.06932584     1.06505337    -0.48362549
H      3.04332938     3.95125894    -0.46177690
H      3.36731693     2.71126026    -1.68884781
H      2.19739626     4.14783060    -3.42079163
H      1.42731952     6.45140537    -2.80985281
H      1.85591956     6.14143335    -1.06770632
H      4.26063615     5.73659524    -1.72130388
H      3.84828054     6.03283413    -3.46828154
      17
Molecule      15141 -1593.47997534   O=CCOCC1CN1
O     -0.04762227     0.05879401     0.33458205
C      0.22768283     0.97816973    -0.38870631
C      1.36373574     1.95008597    -0.11701510
O      1.41915663     2.86750125    -1.17713357
C      2.43045995     3.84718765    -1.02762512
C      2.35475842     4.80432407    -2.18388991
C      3.60159510     5.42666993    -2.69519912
N      2.88720256     4.42363131    -3.49884127
H     -0.33124556     1.19823398    -1.32453234
H      1.17996832     2.44560744     0.85217650
H      2.30162402     1.37842655    -0.01000582
H      2.29676578     4.38675434    -0.07447128
H      3.42517028     3.36836254    -0.99495706
H      1.42608556     5.36798946    -2.23777641
H      3.57897531     6.43677073    -3.09310149
H      4.54080346     5.15023871    -2.22158048
H      3.35439942     3.52190929    -3.43437528
      16
Molecule      15142 -1529.78713672   O=CCOCC1CO1
O     -0.10479353     0.06484133     0.38595987
C      0.16020321     0.98356116    -0.34191098
C      1.37480767     1.87771263    -0.15764669
O      1.34169585     2.87112729    -1.14854425
C      2.43074672     3.76902478    -1.08657981
C      2.28769331     4.76949310    -2.19915807
C      3.45781403     5.45953639    -2.75305114
O      2.82284938     4.40219148    -3.47010466
H     -0.46444819     1.25754391    -1.22011648
H      1.35275400     2.30290427     0.86036278
H      2.28369800     1.25556552    -0.22601057
H      2.44183458     4.29064746    -0.11368749
H      3.38782348     3.23478943    -1.19499933
H      1.31710619     5.26395809    -2.24476160
H      3.34268167     6.45586699    -3.17656423
H      4.45162278     5.23255836    -2.36810720
      19
Molecule      15143 -1807.49898235   O=CNCCC1CC1
O      0.20316866     0.21677057     0.85877387
C      0.11335220     1.24230738     0.21732134
N      1.10202169     1.78673580    -0.54123938
C      2.43620374     1.21512213    -0.64079909
C      3.49404733     2.01088244     0.13759477
C      4.87334480     1.39980126     0.01901771
C      5.75302407     1.72078257    -1.16582184
C      6.10681994     2.24474583     0.20453087
H     -0.81307276     1.85013794     0.17777085
H      0.91389268     2.66439919    -0.99928322
H      2.36061061     0.19893893    -0.24648604
H      2.72334910     1.14414336    -1.69655359
H      3.52121904     3.04473472    -0.23350753
H      3.18965795     2.06424482     1.19009217
H      4.94088722     0.38043678     0.39175958
H      6.36296387     0.93146959    -1.59082235
H      5.37921975     2.43199598    -1.89602440
H      5.97034295     3.30488073     0.39244837
H      6.95692749     1.81056681     0.71876151
      17
Molecule      15144 -1619.88745632   O=CNCCC1CO1
O      0.45763680     0.51578262    -1.11647232
C      0.22754003     1.31735115    -0.23432062
N      1.12334069     1.70618469     0.70913618
C      2.48797968     1.20128717     0.73560852
C      3.42320524     1.92929906    -0.24376028
C      4.82427547     1.37586873    -0.18019279
C      6.01425571     2.22758707    -0.28475197
O      5.58941085     1.72262824     0.98227154
H     -0.75597332     1.81182015    -0.10427978
H      0.84778255     2.41463702     1.36953855
H      2.87209102     1.29509595     1.75494112
H      2.44973942     0.13723471     0.48362636
H      3.02675610     1.81424373    -1.25855309
H      3.44437817     2.99954620    -0.00923829
H      4.92751948     0.32893011    -0.47272266
H      6.94722405     1.81406502    -0.66509483
H      5.89236201     3.30107989    -0.42526120
      18
Molecule      15145 -1677.99169560   O=CNCCN1CC1
O      0.37482804     0.28279386     1.00318181
C      0.17570312     1.18793150     0.22166306
N      1.08935180     1.67741317    -0.65945242
C      2.45224002     1.17743907    -0.73931177
C      3.43006563     1.98508293     0.12305140
N      4.77232951     1.43814537    -0.00393755
C      5.61348823     2.00810123    -1.05294134
C      5.87093638     2.31409104     0.38112307
H     -0.79726455     1.71299774     0.13715716
H      0.82154776     2.46367355    -1.22922660
H      2.44399465     0.14032762    -0.39896741
H      2.77524486     1.18995239    -1.78579579
H      3.38209033     3.05432741    -0.16006454
H      3.12102829     1.90963536     1.17114028
H      6.24285153     1.30603848    -1.59191087
H      5.19826404     2.81030965    -1.66261036
H      5.62660822     3.31827726     0.72480512
H      6.69159924     1.83880546     0.91055134
      18
Molecule      15146 -1737.92951756   O=COCCC1CC1
O      0.28220390     0.11904439     0.26025584
C      0.38826749     1.29885089     0.41110595
O      0.66175256     2.14367723    -0.59819915
C      0.80969737     3.53768125    -0.29360972
C      2.27069630     3.96276707    -0.41336551
C      2.44665672     5.44977266    -0.19269204
C      2.56410526     6.00835194     1.20645092
C      3.76259190     6.00158855     0.29051142
H      0.26736064     1.81819878     1.38318807
H      0.18447696     4.07796689    -1.01129560
H      0.42411316     3.74686600     0.71245186
H      2.86619796     3.40360896     0.31929468
H      2.63998678     3.67325977    -1.40431673
H      1.90950462     6.07325835    -0.90381780
H      2.08846154     6.95691939     1.42891517
H      2.56022623     5.30659152     2.03466987
H      4.55911284     5.29629447     0.50384066
H      4.10503736     6.94581185    -0.11759270
      16
Molecule      15147 -1549.87120479   O=COCCC1CO1
O      0.25474368     0.13705253    -0.36800630
C      0.37313662     1.32181737    -0.45003158
O      0.74342780     2.09132767     0.59132980
C      0.89553268     3.49800743     0.37107002
C      2.37215146     3.88647198     0.41708809
C      2.55068895     5.37868874     0.28006301
C      3.64445269     5.96945944    -0.49906611
O      2.31635862     5.92345648    -1.02367212
H      0.18887903     1.90877555    -1.37178741
H      0.45702810     3.78394053    -0.59266931
H      0.33191146     4.00097671     1.16315191
H      2.80429847     3.54566425     1.36512822
H      2.90655243     3.37670970    -0.39172662
H      2.12526462     5.97900717     1.08697972
H      4.01411119     6.96214568    -0.24715777
H      4.36441289     5.31643335    -0.99057286
      17
Molecule      15148 -1609.26874109   O=COCCN1CC1
O      0.39988817     0.29757656    -0.66872824
C      0.55709723     1.48094422    -0.66336478
O      0.72015786     2.18368459     0.47719730
C      1.01409454     3.57676182     0.35921386
C      2.51802894     3.81939929     0.30457541
N      3.06710335     3.31442076    -0.94448207
C      3.22675227     4.27508695    -2.03391196
C      4.41051743     3.75101383    -1.29729689
H      0.56104273     2.11942923    -1.56520286
H      0.52525056     3.99530079    -0.53051370
H      0.58198418     4.05211729     1.24326123
H      2.71079200     4.89786857     0.45227037
H      2.99005906     3.28082429     1.13375557
H      2.98916284     3.90937019    -3.02846782
H      2.94458086     5.31065198    -1.84765361
H      4.91687784     4.43803701    -0.62102397
H      5.05085898     2.99636398    -1.74421919
      16
Molecule      15149 -1675.38251123   CC#CC#CC1CC1
C     -0.00319445     1.48501589    -0.00139937
C      0.00672361     0.03312806    -0.00206827
C      0.01486734    -1.17775759    -0.00235868
C      0.02431274    -2.53673115    -0.00255371
C      0.02550125    -3.74937325     0.00219905
C      0.04087189    -5.17813271    -0.00357888
C     -0.41118014    -5.95663555     1.22566900
C     -1.26632773    -5.96093045    -0.00422785
H      1.01576181     1.88880354    -0.01206058
H     -0.52685009     1.88155375    -0.87888649
H     -0.50522654     1.87769577     0.89036141
H      0.85507550    -5.62436671    -0.56806739
H      0.14870903    -6.85110162     1.47408143
H     -0.74468563    -5.37671317     2.07765245
H     -2.18300466    -5.38392598     0.00899472
H     -1.30132562    -6.85839930    -0.61133578
      15
Molecule      15150 -1549.45579352   CC#CC#CC1CN1
C     -0.01191156     1.47742670    -0.00615787
C      0.00160043     0.02563676    -0.00396037
C      0.01458282    -1.18519813    -0.00183428
C      0.02860918    -2.54361537     0.00075489
C      0.03848059    -3.75638624     0.01238697
C      0.04401162    -5.18713920    -0.00803094
C     -0.40364097    -5.95249165     1.19809975
N     -1.23888476    -5.93897266    -0.00386045
H      0.99651848     1.88176766     0.13767036
H     -0.39713420     1.87052480    -0.95381678
H     -0.64449017     1.86781249     0.79914818
H      0.79863587    -5.64104788    -0.64584067
H      0.06978509    -6.90501752     1.41842341
H     -0.71336277    -5.37711534     2.06532298
H     -2.00274141    -5.27762331     0.11674460
      14
Molecule      15151 -1483.71539151   CC#CC#CC1CO1
C     -0.01299200     1.48245518    -0.02005213
C      0.00072393     0.03141279    -0.00320545
C      0.01151861    -1.17905033     0.01042114
C      0.02282871    -2.53722760     0.02415775
C      0.02728118    -3.74856226     0.04529070
C      0.06895566    -5.18172946     0.03864157
C     -0.44582038    -5.98162699     1.17061202
O     -1.18363828    -5.88633216    -0.03891066
H      1.00453912     1.88552091    -0.07534977
H     -0.56962054     1.86305996    -0.88385676
H     -0.48268076     1.88506399     0.88442419
H      0.85680171    -5.62313079    -0.57134274
H      0.00473207    -6.95168374     1.37739047
H     -0.87483416    -5.46448522     2.02655032
      20
Molecule      15152 -1943.83984721   CC#CCCC1CC1
C      0.02781948     1.48114036    -0.01869936
C      0.00028237     0.02818878     0.07631329
C     -0.01127392    -1.17327829     0.15877259
C     -0.06310179    -2.62853424     0.24539684
C     -1.40202813    -3.21982488    -0.24795115
C     -1.43768310    -4.72920810    -0.15326721
C     -1.81039159    -5.40411686     1.14464626
C     -2.75033928    -5.45926079    -0.03532226
H      0.84050653     1.82429231    -0.66885650
H     -0.90968182     1.87222932    -0.42989627
H      0.17431435     1.94379607     0.96385450
H      0.75854645    -3.06309868    -0.34025039
H      0.10755843    -2.94764839     1.28189446
H     -2.21943132    -2.79236170     0.34492687
H     -1.57148737    -2.90024120    -1.28321698
H     -0.67120194    -5.23153970    -0.73971052
H     -1.28715086    -6.30980970     1.43071495
H     -2.08869860    -4.77081912     1.98127624
H     -3.65671883    -4.86424502     0.01197347
H     -2.86712866    -6.40212981    -0.55814747
      18
Molecule      15153 -1756.07081631   CC#CCCC1CO1
C      0.04160084     1.47312537    -0.00265246
C     -0.00954370     0.02021009    -0.08675463
C     -0.04002563    -1.18116115    -0.16293176
C     -0.10780781    -2.63559605    -0.24144894
C     -1.42934252    -3.21028743     0.31363402
C     -1.45949042    -4.71582391     0.23511182
C     -2.67674364    -5.46401249    -0.09940053
O     -1.64246997    -5.28205420    -1.06777733
H      0.91828039     1.80998234     0.56189809
H      0.09461489     1.92913259    -0.99760424
H     -0.84661501     1.87549843     0.49728505
H      0.00331173    -2.96288457    -1.28265386
H      0.73660615    -3.07548213     0.30686518
H     -1.55495608    -2.89724743     1.35691181
H     -2.27046414    -2.79827500    -0.25297356
H     -0.70015442    -5.23039463     0.82873332
H     -2.80631074    -6.48316172     0.26251790
H     -3.60085707    -4.92114228    -0.29508122
      19
Molecule      15154 -1815.13577259   CC#CCCN1CC1
C      0.07132129     1.47852377    -0.01748363
C      0.01599253     0.02630518     0.07558238
C     -0.01801458    -1.17468647     0.15656203
C     -0.09212264    -2.62849765     0.23910935
C     -1.44205820    -3.18103924    -0.25060345
N     -1.44704503    -4.63592473    -0.17045385
C     -1.92207536    -5.21160641     1.08502180
C     -2.75698974    -5.27478637    -0.14589896
H      0.88268339     1.80605410    -0.67714875
H     -0.86324280     1.88844280    -0.41668067
H      0.23888428     1.93614270     0.96399278
H      0.70644591    -3.08939774    -0.35461312
H      0.07087333    -2.95505175     1.27463596
H     -2.25929616    -2.72357181     0.33486102
H     -1.59376152    -2.89438430    -1.29680065
H     -1.38817991    -6.08910801     1.43795189
H     -2.24714721    -4.52849597     1.86896406
H     -3.63754533    -4.63477635    -0.18035558
H     -2.84364854    -6.19893327    -0.71019804
      18
Molecule      15155 -1749.15754449   CC#CCOC1CC1
C     -0.03018052     1.45655397    -0.07324054
C     -0.10778394     0.01162322     0.08090012
C     -0.17805533    -1.18330754     0.20255430
C     -0.24216559    -2.62779064     0.37003318
O     -1.28054298    -3.16763997    -0.43999222
C     -1.39338890    -4.54962475    -0.30411125
C     -2.19417910    -5.11403002     0.84374601
C     -2.74122345    -5.13115806    -0.57133885
H      0.96231016     1.76962893    -0.41550371
H     -0.76055268     1.81036417    -0.80916117
H     -0.23571104     1.97200430     0.87137107
H      0.72483143    -3.08201603     0.09467323
H     -0.41867286    -2.88120284     1.42773170
H     -0.51354032    -5.10663105    -0.63134928
H     -1.87746604    -6.04724418     1.29642001
H     -2.63602542    -4.39944693     1.52931186
H     -3.53038099    -4.42521513    -0.80277232
H     -2.80188321    -6.07508182    -1.10085124
      19
Molecule      15156 -1784.77623696   CN=COCC1CC1
C     -0.11689341     1.34210118    -0.05010539
N     -0.29257068    -0.08537770    -0.21094834
C      0.51050193    -0.68321857    -0.97243421
O      0.42930304    -2.01475260    -1.15509461
C      1.31627510    -2.57367536    -2.13071393
C      1.33843826    -4.06463596    -1.96088477
C      0.25623093    -4.90726558    -2.58349381
C      1.65159024    -4.93655035    -3.15201931
H      0.05873583     1.57601125     1.00641297
H      0.71621879     1.76226364    -0.63831607
H     -1.03735303     1.86184831    -0.34030962
H      1.32743170    -0.19386872    -1.52849161
H      0.96810998    -2.31129341    -3.14018148
H      2.32224701    -2.15018182    -2.00062696
H      1.71936381    -4.39390647    -0.99893833
H     -0.09641663    -5.77135168    -2.03252505
H     -0.51462933    -4.39757891    -3.15157137
H      1.82186133    -4.45230675    -4.10817650
H      2.26122421    -5.81797282    -2.98985704
      18
Molecule      15157 -1658.95305831   CN=COCC1CN1
C      0.08860023     1.35526297     0.04347037
N      0.59443788     0.00074433     0.10957482
C      0.57500911    -0.67638282    -0.94867743
O      0.99225480    -1.95926688    -0.95555448
C      1.11368732    -2.58728140    -2.23267851
C      1.01876287    -4.07526728    -2.05033121
C      1.79686631    -4.96223624    -2.95234296
N      2.16254195    -4.83699426    -1.53477409
H      0.86690581     2.05442081     0.36986018
H     -0.25150456     1.66001531    -0.96031984
H     -0.75121697     1.46914149     0.73854358
H      0.21555013    -0.30946154    -1.92449602
H      0.31812314    -2.23319703    -2.90367565
H      2.08101404    -2.32043631    -2.68364015
H      0.05935465    -4.41951278    -1.67084362
H      1.39286516    -5.92800254    -3.24071061
H      2.43068327    -4.49689712    -3.70392628
H      2.96931404    -4.22651240    -1.42605405
      17
Molecule      15158 -1596.31192557   CN=COCC1CO1
C     -0.68103836     0.61229694     0.15057344
N      0.62434316    -0.01028296     0.22413294
C      0.78954261    -0.89807237     1.09725900
O      1.99638122    -1.50080460     1.23417046
C      2.06637461    -2.55419954     2.19010314
C      1.47355805    -3.83708561     1.66661479
C      0.87412622    -4.82165950     2.57490758
O      0.05250249    -3.96598064     1.78041511
H     -1.09955472     0.47017811    -0.85232362
H     -1.40602483     0.22479576     0.88492275
H     -0.58190667     1.69331558     0.30258610
H      0.02227791    -1.25278084     1.79995385
H      3.13250277    -2.68738539     2.39654613
H      1.56322768    -2.27052435     3.12402201
H      1.87928666    -4.17913295     0.71446920
H      0.86584399    -5.87364073     2.29574495
H      0.85437881    -4.62618245     3.64650880
      20
Molecule      15159 -1942.90360308   CCC#CCC1CC1
C     -0.53257979     1.28411510    -0.36796447
C      0.30837047     0.07514769     0.08111006
C      1.09831216    -0.50656655    -0.99974466
C      1.74265555    -0.96306556    -1.90967158
C      2.51845852    -1.54984883    -3.00045338
C      2.04402953    -2.94089588    -3.39744611
C      0.91799823    -3.10503928    -4.38152534
C      2.33025049    -3.46347700    -4.78109835
H      0.10854074     2.07939608    -0.75804205
H     -1.23180810     0.99803984    -1.15844746
H     -1.10693872     1.68509866     0.47275431
H      0.97411757     0.37784945     0.89993574
H     -0.35357175    -0.69250259     0.50282705
H      2.47328202    -0.89279811    -3.87990047
H      3.57861425    -1.59282216    -2.71480541
H      2.08302608    -3.66438310    -2.58850356
H      0.20625793    -3.90777414    -4.22460537
H      0.48367953    -2.20584332    -4.80651153
H      2.84228825    -2.80518929    -5.47590074
H      2.58636560    -4.51096528    -4.89567354
      19
Molecule      15160 -1817.80708039   CCC#CCC1CN1
C     -0.39973549     1.27891817    -0.05619740
C      0.63304092     0.15181165     0.12661123
C      1.17340541    -0.34108143    -1.13639209
C      1.60679992    -0.72914687    -2.19113672
C      2.12187888    -1.22957025    -3.46366678
C      1.71008500    -2.66500687    -3.75577051
C      2.60680672    -3.54399725    -4.54385607
N      2.39721099    -3.78530761    -3.10352882
H      0.04765452     2.13712294    -0.56507157
H     -1.24662365     0.93556551    -0.65653900
H     -0.77780265     1.61225995     0.91494834
H      1.45498027     0.50821682     0.76096892
H      0.17250183    -0.68107659     0.67346906
H      1.77355344    -0.58443102    -4.28221581
H      3.21921846    -1.16394053    -3.47549284
H      0.63496983    -2.80948149    -3.83753411
H      2.19493979    -4.30443357    -5.20118111
H      3.55850883    -3.13240407    -4.87256238
H      3.19336405    -3.43846916    -2.57278834
      18
Molecule      15161 -1754.58236384   CCC#CCC1CO1
C      0.36603073     1.46192785     0.18415465
C     -0.13972209     0.04181013    -0.12919490
C      0.39810633    -0.49347480    -1.37587273
C      0.86074465    -0.90647463    -2.40822376
C      1.41466298    -1.44669541    -3.64624548
C      1.88936190    -2.88302645    -3.50365238
C      2.98059139    -3.41553199    -4.32650245
O      3.18874169    -3.07864494    -2.95289740
H      1.45576776     1.47486423     0.27125385
H      0.08318592     2.15885148    -0.60948856
H     -0.06034991     1.81994710     1.12606488
H      0.12417386    -0.63030672     0.69748342
H     -1.23652074     0.04567947    -0.17469115
H      0.65840221    -1.40698848    -4.44274534
H      2.26037451    -0.83539626    -3.98445772
H      1.13701274    -3.57793072    -3.12914080
H      3.01613146    -4.47826158    -4.56173869
H      3.47712686    -2.76551836    -5.04655509
      19
Molecule      15162 -1813.15974527   CCC#CCN1CC1
C     -0.55856518     1.26722412    -0.95553788
C     -0.09707987    -0.12530857    -0.48856283
C      0.98085509    -0.67820781    -1.30335338
C      1.88592912    -1.10287176    -1.97808267
C      2.96122880    -1.64392340    -2.81671174
N      2.57820903    -2.56574730    -3.89574318
C      1.47782830    -3.49322394    -3.66202392
C      1.31665834    -2.33916590    -4.59083799
H      0.26816791     1.98177787    -0.92085701
H     -0.92794732     1.22950373    -1.98399154
H     -1.36294251     1.63832799    -0.31343753
H      0.23209613    -0.07163203     0.55721288
H     -0.94964259    -0.81640801    -0.49767693
H      3.50861371    -0.81552729    -3.28349747
H      3.68403905    -2.17436786    -2.18436304
H      1.62923252    -4.49861990    -4.04473251
H      0.94648819    -3.43079101    -2.71493736
H      0.68144400    -1.52621844    -4.24629559
H      1.34740793    -2.48229603    -5.66729641
      18
Molecule      15163 -1750.04735291   OCC#CCC1CC1
O     -0.05214642     1.41595614     0.15131064
C     -0.05300952    -0.00791185     0.17110457
C     -1.41365409    -0.50118125     0.00170272
C     -2.53251389    -0.92337550    -0.13503851
C     -3.88304982    -1.45370427    -0.30563621
C     -3.95089156    -2.96793390    -0.16166747
C     -4.08847184    -3.59310776     1.20015329
C     -5.24803455    -3.62423799     0.23255869
H      0.86000739     1.70195067     0.26516584
H      0.58210399    -0.41532705    -0.63285784
H      0.35483516    -0.39089382     1.12115747
H     -4.55359061    -0.99279745     0.43212227
H     -4.27038193    -1.15999217    -1.29063826
H     -3.33377494    -3.50416228    -0.87646586
H     -3.55825351    -4.51718849     1.40125306
H     -4.16001780    -2.92878743     2.05521170
H     -6.09891742    -2.98322205     0.44072669
H     -5.51032949    -4.56849796    -0.23155735
      17
Molecule      15164 -1626.80135565   OCC#CCC1CN1
O      0.35176915     0.86932149     0.64333403
C     -0.06245224     0.01045553    -0.41091021
C     -1.42848694    -0.48862746    -0.25682988
C     -2.56817097    -0.85393372    -0.11789581
C     -3.93490705    -1.33736919     0.06085597
C     -4.01009602    -2.82709095     0.36217050
C     -5.18986105    -3.60857607    -0.07970251
N     -3.87466252    -3.81333493    -0.71523675
H     -0.32137733     1.55103034     0.73907296
H      0.03658623     0.50440364    -1.39105968
H      0.64565835    -0.82567471    -0.40771861
H     -4.41215114    -0.78063666     0.87906638
H     -4.52913600    -1.12129943    -0.83817557
H     -3.50345595    -3.11893565     1.27933617
H     -5.54869344    -4.44515844     0.51283852
H     -5.96462223    -3.08579935    -0.63614995
H     -3.84505652    -3.34103137    -1.61626652
      16
Molecule      15165 -1563.64880269   OCC#CCC1CO1
O      0.28998619     1.00160858     0.64473259
C     -0.02026914     0.02509483    -0.34095755
C     -1.39067525    -0.47801626    -0.25599875
C     -2.53537682    -0.84660604    -0.18640650
C     -3.90614202    -1.33559104    -0.07913788
C     -3.98177178    -2.78440310     0.37378918
C     -5.09935908    -3.64978205    -0.01791051
O     -3.81555549    -3.77702869    -0.63389334
H     -0.38883541     1.68272668     0.59665971
H      0.16373764     0.40973769    -1.35697741
H      0.69072558    -0.79317616    -0.18165917
H     -4.46161081    -0.71383977     0.63653141
H     -4.42091603    -1.24489866    -1.04331280
H     -3.45911477    -3.00000379     1.30602415
H     -5.39721280    -4.47638480     0.62519588
H     -5.88697173    -3.25372620    -0.65838759
      17
Molecule      15166 -1622.26132464   OCC#CCN1CC1
O     -0.65416729     1.01368651     1.25324593
C     -0.37347487    -0.04803125     0.35180673
C     -1.57090767    -0.69418247    -0.18499956
C     -2.57849164    -1.17018684    -0.64740597
C     -3.80659690    -1.78057296    -1.16721801
N     -4.53422897    -2.69848874    -0.28210760
C     -3.76917132    -3.57132157     0.60103919
C     -4.54677385    -2.42551665     1.15095832
H     -1.26503439     1.61247775     0.81114389
H      0.25772779     0.29134474    -0.48533292
H      0.22260335    -0.76999927     0.92082631
H     -4.50732548    -0.98710231    -1.45567954
H     -3.57194791    -2.33330506    -2.08540354
H     -4.14222644    -4.58808855     0.68396984
H     -2.68612872    -3.47111928     0.61142799
H     -3.96874341    -1.58038867     1.51803626
H     -5.50076217    -2.58686025     1.64460382
      19
Molecule      15167 -1783.99247764   CCN=COC1CC1
C      0.40828963     0.31928591     0.68901275
C     -0.19937827     0.27169780    -0.71708126
N      0.58606604    -0.28416373    -1.80597371
C      1.74052615    -0.73252327    -1.60081157
O      2.45345290    -1.24937002    -2.63479628
C      3.75374078    -1.67793234    -2.31589748
C      3.94472981    -3.03835555    -1.69929495
C      4.29013137    -2.79031057    -3.15350056
H      0.64853088    -0.68093396     1.06533417
H      1.32208125     0.92256631     0.71846250
H     -0.30853006     0.77005867     1.38200401
H     -1.14151367    -0.29187501    -0.68386091
H     -0.48672718     1.28768799    -1.01938296
H      2.27320015    -0.76399410    -0.64307643
H      4.42379765    -0.87196533    -2.02482764
H      4.74783320    -3.17269216    -0.98321767
H      3.04929047    -3.61465248    -1.49628904
H      3.61568184    -3.19614112    -3.89826284
H      5.33223455    -2.75578266    -3.44887485
      19
Molecule      15168 -1781.71148072   COC=NCC1CC1
C      0.38188590     0.63086781     0.53002284
O     -0.17337401    -0.03021442    -0.59798957
C      0.62378886    -0.95762580    -1.17586344
N      0.22004561    -1.58833302    -2.18491829
C      1.06887896    -2.58922970    -2.81259213
C      2.47268908    -2.79764771    -2.27827286
C      2.71510455    -3.69745611    -1.08881033
C      3.13973612    -4.13608328    -2.46730108
H      0.61857833    -0.07425049     1.33684536
H      1.28800745     1.19062964     0.26572001
H     -0.37712756     1.33078538     0.88202284
H      1.59602415    -1.08232429    -0.68271005
H      0.52838544    -3.54581540    -2.77078224
H      1.12284875    -2.33715722    -3.88065417
H      3.12505588    -1.93148975    -2.36256291
H      3.48528893    -3.42338307    -0.37576980
H      1.85383228    -4.18704159    -0.64552377
H      2.56723910    -4.92273589    -2.94852576
H      4.19887943    -4.15499176    -2.69831957
      18
Molecule      15169 -1657.10253289   COC=NCC1CN1
C      0.50933680     1.11356128     0.13279381
O     -0.13586646     0.10450319    -0.63429171
C      0.65904558    -0.90579385    -1.04624028
N      0.17366956    -1.83831027    -1.73878658
C      1.02307367    -2.93218746    -2.18343600
C      2.44544409    -2.98366446    -1.66700752
C      3.53379689    -3.52337741    -2.51570050
N      3.47859658    -2.08102748    -2.21425653
H      0.93690308     0.70598057     1.05711872
H      1.30097474     1.61161677    -0.44023381
H     -0.25936611     1.84398328     0.38800982
H      1.70594743    -0.81276874    -0.73000318
H      0.51375699    -3.86837928    -1.91610903
H      1.04122615    -2.91466513    -3.28341766
H      2.53525396    -3.11956857    -0.59007922
H      4.36640685    -4.05411782    -2.06329940
H      3.27954412    -3.85460934    -3.51973860
H      3.09783183    -1.58617333    -3.01879754
      17
Molecule      15170 -1593.74541184   COC=NCC1CO1
C     -0.32911700     1.12515962     0.49837363
O      0.53088753     0.04385100     0.16025217
C      0.62452427    -0.93235909     1.08673274
N      1.38434336    -1.91530666     0.87938236
C      1.49265336    -2.96295138     1.88287395
C      0.36097597    -3.08976693     2.87738788
C      0.58371347    -3.51889165     4.26308519
O      0.32993920    -2.14668729     3.95962316
H      0.02506702     1.65782803     1.38919202
H     -0.31578261     1.80610771    -0.35349127
H     -1.35796819     0.78444470     0.66819413
H      0.00401313    -0.76954025     1.97664756
H      1.58557625    -3.91953063     1.35109546
H      2.43532369    -2.82631059     2.42967590
H     -0.62099722    -3.28351307     2.44100768
H     -0.20940441    -4.03324682     4.80370678
H      1.59473946    -3.74281762     4.60111223
      20
Molecule      15171 -1944.55646302   CCCC#CC1CC1
C     -0.14048764     1.52974205    -0.03889995
C     -0.13450965     0.00343375    -0.14232917
C      0.97441390    -0.51900731    -1.07874322
C      1.00271169    -1.97300145    -1.19295884
C      1.00198207    -3.17664630    -1.26949026
C      1.01207042    -4.60862489    -1.36070238
C     -0.13422537    -5.34431480    -2.03740154
C      1.20797664    -5.29176939    -2.70538380
H      0.81275163     1.90574311     0.34960458
H     -0.30405436     1.99430189    -1.01788809
H     -0.93269206     1.87823382     0.63058118
H      0.00271165    -0.44162384     0.84953979
H     -1.10342559    -0.35440355    -0.50823615
H      0.84295560    -0.07543023    -2.07555443
H      1.94837020    -0.15789454    -0.72006388
H      1.45570852    -5.11876616    -0.51013919
H     -0.45718200    -6.27913178    -1.59302459
H     -0.93218362    -4.73752528    -2.44822405
H      1.32247472    -4.64927633    -3.57010730
H      1.81495116    -6.19002016    -2.72327353
      19
Molecule      15172 -1819.04076401   CCCC#CC1CN1
C     -0.03067225     1.56153813     0.03060937
C     -0.02161218     0.03230374    -0.00646218
C      0.74615939    -0.51990557    -1.22568715
C      0.76497956    -1.97726674    -1.27953705
C      0.75826469    -3.18333830    -1.29821710
C      0.78535063    -4.61906420    -1.32443450
C     -0.04252876    -5.36641003    -2.31858828
N      1.41610519    -5.33257478    -2.46466894
H      0.98722928     1.96435152     0.07839059
H     -0.50977196     1.97845140    -0.86235337
H     -0.57606339     1.93169679     0.90380081
H      0.43436417    -0.36484331     0.90721693
H     -1.04739970    -0.35182780    -0.03114435
H      0.29460578    -0.12474869    -2.14596068
H      1.77558508    -0.13632046    -1.20781977
H      0.98150357    -5.09890608    -0.36871175
H     -0.45408683    -6.33407233    -2.04536957
H     -0.65509422    -4.77936497    -2.99631312
H      1.67073200    -4.64690623    -3.17188158
      18
Molecule      15173 -1753.95924694   CCCC#CC1CO1
C     -0.15515279     1.48353671    -0.01589143
C     -0.19756368    -0.02156937    -0.28593406
C      1.06145219    -0.51904377    -1.02570998
C      1.04676206    -1.95074081    -1.29847327
C      1.00238462    -3.13512137    -1.51701703
C      0.99504368    -4.54941303    -1.77179724
C     -0.25646390    -5.33267179    -1.80017235
O      0.41565956    -5.00492178    -3.00838455
H      0.70851161     1.75265197     0.60246222
H     -0.08410217     2.05309156    -0.94924433
H     -1.05596377     1.81569012     0.50855786
H     -0.29474983    -0.57209315     0.65642577
H     -1.08065987    -0.27366077    -0.88340080
H      1.16763655     0.02880758    -1.97195585
H      1.95340589    -0.27063852    -0.43464357
H      1.90877376    -5.07853406    -1.50203121
H     -0.23215498    -6.38355399    -1.51333995
H     -1.20101069    -4.81855233    -1.63246956
      18
Molecule      15174 -1747.36725997   COCC#CC1CC1
C     -0.25045565     1.34846789    -0.24192451
O     -0.28138434    -0.05761915    -0.29981836
C      0.91608628    -0.59245310    -0.83563973
C      0.85343617    -2.04522493    -0.87826799
C      0.82773252    -3.24926447    -0.92526120
C      0.79350168    -4.68071123    -0.97343158
C     -0.40902921    -5.39378573    -1.57481053
C      0.89706355    -5.40373804    -2.30890006
H      0.56888116     1.71591550     0.39718138
H     -0.13144042     1.79905962    -1.24078351
H     -1.20241799     1.67627747     0.18170211
H      1.08890123    -0.19381229    -1.85134107
H      1.78093145    -0.27404603    -0.22659054
H      1.26200836    -5.18142834    -0.13101766
H     -0.73776734    -6.30358769    -1.08550957
H     -1.20707081    -4.76993596    -1.95855145
H      0.98952987    -4.78730648    -3.19489035
H      1.47477747    -6.32088106    -2.33032238
      17
Molecule      15175 -1621.61561740   COCC#CC1CN1
C      0.31926712     1.31326218    -0.17329924
O      0.42648491    -0.09120142    -0.14612665
C      0.19864577    -0.61506916     1.14851481
C      0.31641466    -2.06571680     1.13652020
C      0.40842264    -3.26741646     1.14429594
C      0.51966569    -4.69727112     1.16993541
C      1.51872338    -5.37609633     0.28891709
N      1.73214991    -5.34147319     1.73732996
H      1.05588498     1.79408002     0.49037530
H      0.50835799     1.63156909    -1.20075045
H     -0.68473568     1.65407501     0.12652599
H      0.92019904    -0.18725862     1.86720534
H     -0.80530782    -0.32839269     1.50856533
H     -0.39498994    -5.23451054     1.40688933
H      1.28046143    -6.35470185    -0.11788911
H      2.12660682    -4.74403057    -0.35118441
H      2.40801384    -4.61562689     1.96452421
      16
Molecule      15176 -1556.16198722   COCC#CC1CO1
C     -0.08235742     1.32834276     0.31192144
O     -0.14879662    -0.07508613     0.42149473
C     -1.20089627    -0.61716888    -0.35210957
C     -1.24220774    -2.06488125    -0.20468611
C     -1.30014475    -3.26190837    -0.08912300
C     -1.35736784    -4.69302274     0.02090997
C     -0.93853921    -5.38966059     1.25418429
O     -2.31583539    -5.25588289     0.93401986
H      0.75031391     1.66108366     0.93520903
H      0.09791001     1.65046279    -0.72618481
H     -1.00768967     1.81110879     0.66470814
H     -2.16995018    -0.18811695    -0.04157268
H     -1.07108107    -0.35645979    -1.41738175
H     -1.27674737    -5.24013321    -0.91771295
H     -0.52849820    -6.39606251     1.17824294
H     -0.59090210    -4.79769810     2.09842474
      18
Molecule      15177 -1755.46024959   OCCC#CC1CC1
O     -0.07971145     1.38862330     0.13737185
C     -0.06461455    -0.02291548     0.27134360
C     -1.32566966    -0.55322561    -0.41972983
C     -1.43763403    -2.00444963    -0.35263664
C     -1.50850428    -3.20622015    -0.28312832
C     -1.59880717    -4.63619288    -0.21285911
C     -1.50634215    -5.34702964     1.12878084
C     -2.81969524    -5.29927001     0.40624427
H      0.70819841     1.74042258     0.56114555
H      0.82417433    -0.46811400    -0.20015930
H     -0.06974757    -0.33234273     1.32726626
H     -2.19871634    -0.07801993     0.04477417
H     -1.31365055    -0.21715355    -1.46405124
H     -1.15614011    -5.16506806    -1.05233580
H     -0.96282710    -6.28473814     1.15777194
H     -1.38454110    -4.72452485     2.00706865
H     -3.59121330    -4.64428694     0.79276795
H     -3.18643697    -6.20388067    -0.06567565
      17
Molecule      15178 -1629.87552454   OCCC#CC1CN1
O     -0.06356449     1.37715339     0.09494998
C     -0.04952235    -0.03236212     0.23942338
C     -1.34874600    -0.55645735    -0.38351027
C     -1.47000010    -2.00554836    -0.29992194
C     -1.54348813    -3.20650313    -0.21700658
C     -1.65980377    -4.63583580    -0.14544305
C     -1.55665191    -5.32900599     1.17455384
N     -2.85038863    -5.25661125     0.48989808
H      0.74857156     1.72821472     0.47104169
H      0.81058257    -0.48762850    -0.27366422
H     -0.00349887    -0.33455120     1.29643238
H     -2.19363216    -0.07256708     0.12188060
H     -1.38789281    -0.22904927    -1.42965129
H     -1.32425831    -5.17606626    -1.02720522
H     -1.11506803    -6.32066854     1.21824730
H     -1.38623550    -4.70910733     2.04972865
H     -3.41551156    -4.51997814     0.90597333
      16
Molecule      15179 -1564.69423347   OCCC#CC1CO1
O     -0.22479570     1.41472683    -0.35550058
C     -0.26460656     0.00786749    -0.51844221
C     -1.04546516    -0.55377591     0.67592018
C     -1.16202382    -2.00454098     0.63690426
C     -1.25231930    -3.20457813     0.57787526
C     -1.33150177    -4.63877238     0.52655503
C     -2.62287934    -5.35148945     0.60034106
O     -1.93489247    -5.23290021    -0.63716676
H      0.24933766     1.79224420    -1.10181563
H     -0.76803614    -0.28221352    -1.45233731
H      0.74399811    -0.43113178    -0.53416733
H     -0.54229090    -0.23829321     1.59809454
H     -2.03895551    -0.08949763     0.69053354
H     -0.44635871    -5.17060226     0.87448794
H     -2.65297095    -6.35103144     1.03279221
H     -3.53858666    -4.76990841     0.68752794
      19
Molecule      15180 -1788.54192129   CCOC=NC1CC1
C      0.01445663     1.49651590    -0.03185402
C     -0.08751136    -0.01422630    -0.12826221
O      0.81645732    -0.45073731    -1.14614586
C      0.85491683    -1.77939034    -1.36811021
N      1.62033835    -2.26130859    -2.24499717
C      1.61690380    -3.66960921    -2.43362800
C      1.83722537    -4.18140791    -3.83877224
C      2.92750900    -4.32187738    -2.81015385
H      1.03366170     1.79702743     0.22529022
H     -0.25040804     1.96094657    -0.98545749
H     -0.66513018     1.87040452     0.73951498
H      0.17542033    -0.48501166     0.82925003
H     -1.11136539    -0.32072750    -0.38396549
H      0.17849017    -2.37105218    -0.73204254
H      0.94412968    -4.25333999    -1.80022996
H      1.29387556    -5.06761391    -4.14737023
H      1.96564881    -3.42973607    -4.60830778
H      3.78437644    -3.66408474    -2.89247403
H      3.13970905    -5.30543199    -2.40590789
      24
Molecule      15181 -2220.13603147   CCCCCC1CC1
C     -0.11496113     1.54448336     0.02175934
C     -0.12133997     0.01784635    -0.09359013
C      0.79048608    -0.50845372    -1.20719732
C      0.78281330    -2.03503037    -1.33434176
C      1.70116481    -2.56105388    -2.44522150
C      1.68265301    -4.06977453    -2.57327829
C      0.62247870    -4.75313060    -3.40149395
C      2.05804592    -4.73901695    -3.87005630
H      0.89152390     1.92161076     0.23569087
H     -0.44981900     2.01309904    -0.91053240
H     -0.77614734     1.88926247     0.82311250
H      0.18567451    -0.42380675     0.86386669
H     -1.14704638    -0.33196856    -0.27149871
H      0.48657150    -0.06209731    -2.16482084
H      1.81835734    -0.16208923    -1.02789277
H      1.08348623    -2.48122651    -0.37593361
H     -0.24223292    -2.38302126    -1.52002278
H      1.40475453    -2.11540443    -3.40502988
H      2.72917833    -2.21991379    -2.25822859
H      1.98172748    -4.59630363    -1.66939775
H      0.20440432    -5.68901668    -3.04731940
H     -0.08696341    -4.12446470    -3.93068545
H      2.30864852    -4.10319807    -4.71329056
H      2.62141261    -5.66502453    -3.83259855
      22
Molecule      15182 -2032.67636274   CCCCCC1CO1
C     -0.16163551     1.53066682     0.02553364
C     -0.10287130     0.00234290     0.09333407
C      0.82409419    -0.51817138     1.19721863
C      0.87644914    -2.04674698     1.27691077
C      1.80607461    -2.56729948     2.38154559
C      1.82522906    -4.07416123     2.45614923
C      1.93189376    -4.80494156     3.72433892
O      0.67914899    -4.69896426     3.04578649
H      0.82937381     1.95775715    -0.16542508
H     -0.82924422     1.87091801    -0.77230283
H     -0.52633589     1.95482353     0.96778542
H     -1.11306012    -0.39702659     0.25317243
H      0.22932378    -0.39557605    -0.87480705
H      1.83788630    -0.12490192     1.03520374
H      0.49610218    -0.11494895     2.16570164
H     -0.13154926    -2.44321542     1.45178817
H      1.20156373    -2.45179086     0.30836623
H      2.82980546    -2.20773326     2.20825989
H      1.48841731    -2.16993984     3.35329553
H      2.17872773    -4.58044905     1.55472709
H      2.37134643    -5.80156351     3.74516312
H      2.00611754    -4.24774688     4.65779297
      23
Molecule      15183 -2091.35163563   CCCCCN1CC1
C      0.00447181     1.52128175    -0.11113113
C      0.14617280    -0.00211703    -0.05917515
C      0.66149030    -0.51527298     1.28991435
C      0.81214752    -2.03856221     1.34196364
C      1.32123342    -2.54454956     2.69138171
N      1.42484769    -4.00051138     2.70212926
C      2.69731744    -4.55856411     2.25645699
C      2.31961607    -4.57864459     3.69665913
H      0.96623385     2.01476590     0.06894136
H     -0.36361705     1.85648668    -1.08591892
H     -0.69678858     1.88037324     0.65059445
H     -0.82348360    -0.46919212    -0.27631025
H      0.82593127    -0.33467152    -0.85498828
H      1.62916889    -0.04247132     1.51025154
H     -0.02161981    -0.18702150     2.08620110
H     -0.14966164    -2.52047242     1.12847850
H      1.50213291    -2.36738210     0.55325033
H      2.28938579    -2.06320611     2.92976169
H      0.62073841    -2.25536521     3.48527859
H      2.63839597    -5.46094254     1.65460050
H      3.48324485    -3.86404651     1.96112460
H      2.85589224    -3.89979829     4.35866784
H      1.97721259    -5.49599260     4.16741374
      22
Molecule      15184 -2029.01484498   CCCCOC1CC1
C     -0.06317600     1.50362785     0.06368018
C     -0.14114219    -0.00515649     0.31222626
C     -1.43163117    -0.63173143    -0.22526631
C     -1.50912000    -2.13116920     0.02419675
O     -2.72898311    -2.61602045    -0.51334668
C     -2.89896220    -3.98654705    -0.34692919
C     -3.46489783    -4.50871435     0.95064181
C     -4.30654531    -4.48303513    -0.31167449
H      0.86705854     1.92564269     0.45659592
H     -0.10647227     1.73062377    -1.00724395
H     -0.89654284     2.02703235     0.54520723
H      0.72424532    -0.49708684    -0.15146778
H     -0.06020918    -0.20261251     1.38941147
H     -2.30341868    -0.15410362     0.23906020
H     -1.51695900    -0.45151386    -1.30400409
H     -0.65573362    -2.64433062    -0.45121841
H     -1.45573092    -2.35000593     1.10295671
H     -2.14821724    -4.59670239    -0.85250875
H     -3.11594668    -5.46281057     1.33034205
H     -3.70136715    -3.77295924     1.71124230
H     -5.08248505    -3.72853730    -0.37100526
H     -4.53989311    -5.41832259    -0.80766732
      22
Molecule      15185 -2029.32859972   CCCOCC1CC1
C      0.02594146     1.44200156     0.11998770
C     -0.08032714    -0.08311501     0.19041376
C     -1.49245523    -0.58259261    -0.08360591
O     -1.50409864    -1.99032134     0.00479503
C     -2.77608314    -2.55454450    -0.23903777
C     -2.67349097    -4.05341209    -0.17834693
C     -2.73464447    -4.75952672     1.15057182
C     -3.88885604    -4.86844773     0.18617982
H      1.04799474     1.77508412     0.32216178
H     -0.25493906     1.81730513    -0.87042695
H     -0.63064294     1.92275999     0.85373681
H      0.59875418    -0.54625651    -0.53463102
H      0.22839814    -0.44129438     1.17920632
H     -2.20017732    -0.14549222     0.64375544
H     -1.82655900    -0.25666345    -1.08516715
H     -3.50604942    -2.19680010     0.50931151
H     -3.14929677    -2.23302618    -1.22749246
H     -2.00670766    -4.47954006    -0.92226558
H     -2.10280190    -5.62767791     1.30024807
H     -2.86923193    -4.15010065     2.03805680
H     -4.80403075    -4.33715878     0.42742975
H     -4.04848741    -5.80872071    -0.32940012
      21
Molecule      15186 -1904.08837736   CCCOCC1CN1
C     -0.15873459     1.43261459     0.04322507
C     -0.10503726    -0.09190364     0.16680121
C      0.86223362    -0.55462609     1.24754082
O      0.84305387    -1.96570623     1.30262758
C      1.71764072    -2.49997893     2.27207580
C      1.65945398    -4.00152148     2.20997276
C      1.84949410    -4.79052215     3.45237028
N      0.52869367    -4.72557185     2.80701026
H      0.82265625     1.84854421    -0.21064802
H     -0.85978412     1.73868663    -0.73845371
H     -0.48301478     1.89865362     0.98034980
H     -1.09934242    -0.49097429     0.39751201
H      0.19767421    -0.54138423    -0.78576461
H      1.88319785    -0.19336702     1.03025783
H      0.57604586    -0.12888336     2.22597212
H      2.75041236    -2.15272064     2.09156121
H      1.43373933    -2.15483627     3.28345854
H      1.99332578    -4.42378445     1.26474003
H      2.33421338    -5.76154540     3.41082395
H      2.00871574    -4.24762830     4.38127433
H     -0.07151259    -4.07009950     3.30278250
      20
Molecule      15187 -1840.43507185   CCCOCC1CO1
C     -0.14058283     1.47190032     0.02093941
C     -0.02710690    -0.05361845     0.06853911
C      0.81445694    -0.53790402     1.24091653
O      0.85649231    -1.94965527     1.21852817
C      1.61851629    -2.50246837     2.26548570
C      1.58458678    -4.00095631     2.14583278
C      1.80547670    -4.86249462     3.31231782
O      0.49662350    -4.67947464     2.77526940
H      0.84313817     1.94399298    -0.07957880
H     -0.75010142     1.79380921    -0.82818969
H     -0.60539805     1.86658086     0.93121439
H     -1.02139098    -0.50780028     0.14599435
H      0.41756364    -0.43186795    -0.85906379
H      1.83667478    -0.12343890     1.17851547
H      0.38418534    -0.18384774     2.19411071
H      2.66501727    -2.15127179     2.21078928
H      1.21866509    -2.20795584     3.24975802
H      1.83938736    -4.38355740     1.15716000
H      2.23975215    -5.85193411     3.17704238
H      1.97640820    -4.41318359     4.29039086
      22
Molecule      15188 -2029.70322287   CCOCCC1CC1
C     -0.07768483     1.47905241     0.01255506
C     -0.06482409    -0.03191810     0.17502369
O     -1.36477589    -0.52315561    -0.07112419
C     -1.46602515    -1.92530417     0.04530002
C     -2.90688920    -2.33638910    -0.23840009
C     -3.10984015    -3.83377086    -0.15943102
C     -3.36325595    -4.50310648     1.17024889
C     -4.46878002    -4.40806507     0.14718406
H      0.91826284     1.89259044     0.19772209
H     -0.38515132     1.75254958    -1.00080563
H     -0.77974036     1.93425534     0.71699931
H      0.65510378    -0.48951545    -0.52564974
H      0.26183002    -0.30855856     1.19250797
H     -0.78059913    -2.42037270    -0.66567498
H     -1.16774845    -2.25324242     1.05588029
H     -3.56336465    -1.83124644     0.48056825
H     -3.18630957    -1.96372097    -1.23161424
H     -2.50888435    -4.40487945    -0.86374305
H     -2.91673821    -5.47307986     1.35934869
H     -3.43341330    -3.86929349     2.04860000
H     -5.27926662    -3.71281191     0.34050381
H     -4.77510293    -5.31286561    -0.36611204
      20
Molecule      15189 -1841.94297710   CCOCCC1CO1
C     -0.03295959     1.46513342     0.07834272
C     -0.10468369    -0.05098635     0.14707596
O      0.79896219    -0.50081495     1.13573065
C      0.80570884    -1.90185105     1.28898204
C      1.79148840    -2.26043657     2.39668372
C      1.89245792    -3.75065710     2.60239228
C      2.07067321    -4.35225935     3.92877537
O      0.79849176    -4.38037536     3.28065229
H      0.98028051     1.78992691    -0.17495443
H     -0.72075492     1.84598314    -0.68252876
H     -0.30229370     1.90570266     1.04246560
H     -1.12921238    -0.37994137     0.39076515
H      0.14933076    -0.49523541    -0.83082347
H     -0.19923053    -2.27270953     1.54863975
H      1.09725665    -2.39238256     0.34294075
H      2.77872176    -1.85815015     2.13850217
H      1.47417489    -1.78017254     3.32797490
H      2.25397606    -4.31947966     1.74276087
H      2.56873149    -5.31604310     4.02644369
H      2.13521991    -3.70679654     4.80407888
      21
Molecule      15190 -1898.96099749   CCOCCN1CC1
C      0.25959447     1.17432294    -0.07305130
C      0.03878953    -0.18433587     0.59155110
O     -1.32318851    -0.54950817     0.71302299
C     -1.93788339    -0.95282318    -0.49178566
C     -3.32496585    -1.48355431    -0.14789514
N     -4.02706174    -1.87492268    -1.36304103
C     -3.86739826    -3.26500019    -1.78248533
C     -5.14830768    -2.78978362    -1.19164065
H      1.32308094     1.43436067    -0.04887152
H     -0.05846799     1.17475759    -1.11970605
H     -0.29836375     1.95280038     0.45595522
H      0.59254315    -0.96709842     0.04649532
H      0.42611879    -0.16246241     1.61580471
H     -2.03655472    -0.12208788    -1.20546979
H     -1.34197057    -1.73993066    -0.98513404
H     -3.22594626    -2.31301655     0.57454628
H     -3.89694999    -0.68919910     0.34438937
H     -3.77879861    -3.43171397    -2.85212748
H     -3.24839856    -3.91554521    -1.16574473
H     -5.38283703    -3.12532563    -0.18247042
H     -6.01307542    -2.60194792    -1.82172851
      22
Molecule      15191 -2026.26698102   COCCCC1CC1
C      0.01452236     1.34781787     0.12882793
O     -0.01817540    -0.05578270     0.19538781
C     -1.30011586    -0.58847206    -0.05936290
C     -1.22835449    -2.10623590     0.03106409
C     -2.57935058    -2.78166967    -0.23506910
C     -2.51062973    -4.29209449    -0.15394504
C     -2.64300298    -4.99294086     1.17552359
C     -3.74348794    -5.10399820     0.14727316
H      1.03953149     1.66393607     0.33871587
H     -0.27368101     1.71859073    -0.86837155
H     -0.65776160     1.81015785     0.86993294
H     -2.03039337    -0.19337981     0.66967980
H     -1.65136706    -0.27819545    -1.05995953
H     -0.48183788    -2.46345809    -0.68883441
H     -0.86044380    -2.38409710     1.02551987
H     -3.32224866    -2.41744889     0.48801537
H     -2.94927418    -2.48431277    -1.22643488
H     -1.80954591    -4.74211048    -0.85339055
H     -2.02771812    -5.86457107     1.36932920
H     -2.83150830    -4.38136160     2.05242478
H     -4.66832369    -4.56831908     0.33643209
H     -3.87843232    -6.05121125    -0.36332718
      20
Molecule      15192 -1838.61215684   COCCCC1CO1
C      0.01228513     1.33746076    -0.17222859
O     -0.01835438    -0.06826006    -0.16700115
C     -1.30783278    -0.58915563     0.06704331
C     -1.23151231    -2.10914990     0.04164895
C     -2.58803633    -2.77279010     0.31002563
C     -2.50502365    -4.27883581     0.26035371
C     -3.59412741    -5.11417818    -0.25846991
O     -2.42305996    -4.87077754    -1.04005976
H      1.04464360     1.64304123    -0.35966724
H     -0.63134346     1.75908544    -0.96119712
H     -0.31275404     1.75880898     0.79296574
H     -1.69205911    -0.23810938     1.04204954
H     -2.01399424    -0.22728861    -0.70155437
H     -0.85355874    -2.43141969    -0.93451503
H     -0.49784479    -2.43451820     0.78923060
H     -2.96538281    -2.47223175     1.29723416
H     -3.32458209    -2.43749356    -0.43027193
H     -1.82675410    -4.73091215     0.98767008
H     -3.71579259    -6.13596110     0.09892416
H     -4.50532930    -4.64003682    -0.62203781
      21
Molecule      15193 -1897.16255536   COCCCN1CC1
C      0.04071254     1.31903190    -0.11397563
O      0.17379665    -0.08016741    -0.08235697
C      0.59042136    -0.56363745     1.17597730
C      0.69148312    -2.08077806     1.10359563
C      1.15972341    -2.70062993     2.41960365
N      1.19933752    -4.15558163     2.32092777
C      2.44842028    -4.73557002     1.83832153
C      2.06175630    -4.84501428     3.27216732
H      0.99383107     1.82735131     0.10532447
H     -0.28209796     1.59596948    -1.12068972
H     -0.70940187     1.67651667     0.61004956
H      1.56521274    -0.12200575     1.45109083
H     -0.12747933    -0.26083246     1.95925382
H     -0.28446433    -2.49675896     0.83362569
H      1.38550009    -2.34971175     0.29884568
H      2.14469717    -2.28236854     2.70361016
H      0.46169519    -2.44232112     3.22622508
H      2.35130350    -5.58665818     1.17055132
H      3.26665830    -4.05785611     1.59685198
H      2.62366984    -4.24145201     3.98397507
H      1.67526197    -5.77778818     3.67307339
      20
Molecule      15194 -1834.22963071   COCCOC1CC1
C     -0.28073972     1.35046027    -0.20151634
O     -0.30322011    -0.05224272    -0.10859002
C      0.66962930    -0.66960615    -0.91885489
C      0.52108874    -2.17316134    -0.81435228
O     -0.64587718    -2.56784387    -1.51014318
C     -0.93155518    -3.92376317    -1.38205625
C     -1.68348639    -4.40458953    -0.16607750
C     -2.36620385    -4.31375371    -1.51785782
H      0.68880969     1.76822446     0.11611632
H     -0.48059659     1.69646813    -1.22821552
H     -1.06221708     1.73533893     0.45827841
H      0.55499587    -0.36468876    -1.97211474
H      1.68578345    -0.38256683    -0.59638143
H      1.41245358    -2.65653270    -1.24806874
H      0.46062052    -2.46368984     0.24465949
H     -0.17263152    -4.58541025    -1.80403930
H     -1.45263939    -5.38302436     0.24085380
H     -1.95186949    -3.65340219     0.56835095
H     -3.07072090    -3.50238147    -1.65949761
H     -2.60749339    -5.22778928    -2.04851455
      22
Molecule      15195 -2030.78818674   OCCCCC1CC1
O     -0.05245862     1.42494384     0.05822568
C      0.00277997     0.00947829     0.16292145
C     -1.39718327    -0.53755928    -0.08065133
C     -1.46823299    -2.06441344     0.00684959
C     -2.87728543    -2.61779065    -0.24428372
C     -2.95149280    -4.12712237    -0.15143889
C     -3.13850920    -4.80211851     1.18526858
C     -4.25289342    -4.81680386     0.16627939
H      0.83020746     1.77253382     0.21475695
H      0.70211472    -0.41733166    -0.57525692
H      0.35540245    -0.30242317     1.16014555
H     -2.07780910    -0.08493113     0.65130925
H     -1.73438363    -0.19830631    -1.06815041
H     -0.77327186    -2.50730754    -0.72036451
H     -1.12381073    -2.39668582     0.99537604
H     -3.57562247    -2.17741547     0.48063748
H     -3.22332684    -2.29129756    -1.23487471
H     -2.30271963    -4.64825004    -0.85230853
H     -2.60777149    -5.72698151     1.38283611
H     -3.26143726    -4.16796387     2.05779267
H     -5.12136185    -4.19455977     0.35757455
H     -4.48085319    -5.75130235    -0.33465323
      20
Molecule      15196 -1843.29777004   OCCCCC1CO1
O     -0.04337084     1.40779007    -0.10910887
C     -0.00039749    -0.01029856    -0.17058939
C     -1.40463779    -0.53566745     0.09639911
C     -1.48637100    -2.06362272     0.06188255
C     -2.90227298    -2.59500084     0.32354280
C     -2.96891551    -4.10139021     0.27154377
C     -4.12010382    -4.82565891    -0.27960427
O     -2.91070533    -4.69768980    -1.02939793
H      0.83945115     1.74323822    -0.28938924
H      0.34350889    -0.35665910    -1.15907162
H      0.69848669    -0.42036583     0.57749443
H     -1.73567001    -0.15914350     1.07243321
H     -2.08334029    -0.10410935    -0.64963914
H     -1.14974608    -2.43535762    -0.91398592
H     -0.79804638    -2.48695109     0.80672672
H     -3.25126362    -2.25737266     1.30893053
H     -3.59617808    -2.18405845    -0.41953416
H     -2.35822260    -4.62070534     1.01396200
H     -4.35087198    -5.83113961     0.07033400
H     -4.97039199    -4.26385081    -0.66504546
      21
Molecule      15197 -1902.01947865   OCCCCN1CC1
O     -0.01571654     1.39932512     0.07610756
C      0.00957035    -0.01803294     0.16000403
C     -1.40502288    -0.52935848    -0.07743440
C     -1.50618118    -2.05477652    -0.00112976
C     -2.92501800    -2.56565575    -0.25134878
N     -2.97381235    -4.02305641    -0.19558155
C     -3.23242908    -4.60911557     1.11580067
C     -4.28031672    -4.61712724     0.05798249
H      0.87825479     1.72463408     0.21542074
H      0.69134251    -0.45006358    -0.59099515
H      0.36419817    -0.35224117     1.14929035
H     -2.06839080    -0.06542520     0.66316914
H     -1.74025384    -0.17437214    -1.05999039
H     -0.83556052    -2.51910743    -0.73431112
H     -1.17153447    -2.40145629     0.98578481
H     -3.62144691    -2.10287839     0.47389948
H     -3.25880966    -2.25893077    -1.25065992
H     -2.67668915    -5.51177887     1.35305574
H     -3.38337120    -3.93216417     1.95612520
H     -5.12849221    -3.94778852     0.19619181
H     -4.50380441    -5.52564752    -0.49420606
      20
Molecule      15198 -1839.07588634   OCCCOC1CC1
O     -0.13458673     1.37051488    -0.01555033
C     -0.11252932    -0.01235220     0.30319740
C     -1.38609082    -0.63614197    -0.25165378
C     -1.48024726    -2.12790530     0.03409793
O     -2.68664647    -2.61226997    -0.53077411
C     -2.87808097    -3.97632944    -0.33336075
C     -3.49375690    -4.45604389     0.95791162
C     -4.29189390    -4.45535663    -0.33256123
H      0.66757659     1.77129251     0.33140061
H      0.76956923    -0.50782837    -0.13548911
H     -0.06221060    -0.16844547     1.39370936
H     -2.25353126    -0.12765978     0.18246375
H     -1.42601274    -0.47054637    -1.33340546
H     -0.61812441    -2.66158143    -0.40151225
H     -1.46426395    -2.32236070     1.11877795
H     -2.11796415    -4.60765794    -0.79707912
H     -3.16950920    -5.40325965     1.37487878
H     -3.74704033    -3.69708749     1.68977022
H     -5.05591852    -3.69390969    -0.43867061
H     -4.51956762    -5.40107119    -0.81102821
      20
Molecule      15199 -1842.11365968   OCCOCC1CC1
O      0.10540330     1.22809152    -0.43523172
C     -0.02251211    -0.14071236    -0.10649857
C     -1.48214062    -0.53061557     0.06855171
O     -2.12820668    -0.24102487    -1.15668050
C     -3.53335796    -0.41552722    -1.11895111
C     -4.12101665     0.00265073    -2.43743234
C     -4.12067963    -0.95564583    -3.59975748
C     -5.41442357    -0.61781466    -2.90383179
H     -0.52501194     1.37905216    -1.14977559
H      0.42969791    -0.78447689    -0.87803076
H      0.52103787    -0.30499382     0.82979128
H     -1.57523367    -1.59990116     0.32232366
H     -1.93266388     0.05566804     0.88596674
H     -3.77798810    -1.47209634    -0.91434037
H     -3.96190092     0.18023150    -0.29532663
H     -3.97257878     1.05233782    -2.67418739
H     -3.94894208    -0.55658788    -4.59293616
H     -3.69845434    -1.94184934    -3.43831207
H     -5.86879152    -1.37890194    -2.27763734
H     -6.12928163     0.01644310    -3.41553198
      19
Molecule      15200 -1715.98425641   OCCOCC1CN1
O     -1.30389719     1.78716736    -0.29861182
C     -0.78025399     0.55743330     0.17018559
C     -1.73974212    -0.59441185    -0.08026455
O     -1.93930014    -0.67882385    -1.48525460
C     -3.02274688    -1.50565437    -1.88060855
C     -4.26570907    -0.71697192    -2.24785627
C     -4.53192000     0.64151255    -1.71640425
N     -4.15595552     0.44933147    -3.13365750
H     -1.45194555     1.67011650    -1.24337772
H      0.19037632     0.33187592    -0.29721152
H     -0.61723151     0.66910070     1.24680051
H     -1.31930010    -1.53686052     0.30542179
H     -2.69127409    -0.40333257     0.43518856
H     -2.68668925    -2.07327765    -2.75864307
H     -3.26036834    -2.23657892    -1.09493730
H     -5.11785099    -1.35625059    -2.47662812
H     -5.55685846     0.96493472    -1.55803662
H     -3.80200121     1.09446894    -1.05339190
H     -3.16807192     0.67777311    -3.23547324
      18
Molecule      15201 -1653.09839497   OCCOCC1CO1
O     -0.31445823     1.55275019    -0.03477840
C     -0.08821645     0.16041019     0.03485199
C     -1.39647797    -0.61422135     0.01493606
O     -2.03886179    -0.28951992    -1.20560276
C     -3.35381062    -0.78978604    -1.31374040
C     -3.91477287    -0.37092226    -2.64392067
C     -5.35819558    -0.20008648    -2.84214865
O     -4.49776184     0.93083573    -2.71598849
H     -0.92710080     1.68280268    -0.76875225
H      0.54614919    -0.18944536    -0.79558171
H      0.44435838    -0.03785049     0.97086658
H     -1.21509698    -1.69946230     0.08761217
H     -2.02450088    -0.31109023     0.86760431
H     -3.35278068    -1.89126659    -1.24143909
H     -3.99212552    -0.39870339    -0.50577846
H     -3.29644276    -0.63353962    -3.50271076
H     -5.78746942    -0.36090502    -3.82973992
H     -6.04106843    -0.36325362    -2.00884007
      16
Molecule      15202 -1658.81124117   CC1C(C#C)C1C#C
C     -0.12768816     1.54389359    -0.02297592
C      0.03358935     0.04458802     0.03461936
C      1.37894551    -0.61705544    -0.20774598
C      2.55504345     0.15402114    -0.47283378
C      3.54862179     0.78669425    -0.71590738
C      0.73863279    -0.63204417     1.19720204
C      1.30401056     0.12468231     2.27225745
C      1.76740338     0.74486281     3.19269313
H      0.74812507     2.05369692     0.38281301
H     -0.26557579     1.87566121    -1.05706607
H     -1.00248021     1.85830882     0.55521747
H     -0.80994413    -0.51823907    -0.35581931
H      1.34893905    -1.57711214    -0.71513873
H      4.42763681     1.34536089    -0.92117129
H      0.34374063    -1.60063627     1.49036696
H      2.18466626     1.29250634     4.00070805
      15
Molecule      15203 -1576.22095490   CC1C(C#C)C1C#N
C     -0.10922471     1.54576055     0.05944114
C      0.02900782     0.04567628    -0.03182101
C      0.70584808    -0.61954408    -1.21446823
C      1.27248485     0.14893692    -2.28137068
C      1.74000879     0.78398761    -3.18862821
C      1.36821230    -0.64160611     0.17719722
C      2.55221837     0.13034396     0.42342430
N      3.50766430     0.74526174     0.64063821
H      0.75838879     2.05499745    -0.36491493
H     -0.99721166     1.87809969    -0.48700570
H     -0.21293944     1.85898511     1.10275012
H     -0.80874221    -0.51604763     0.37135627
H      0.30017170    -1.58131799    -1.51464629
H      2.16498183     1.34556114    -3.98358351
H      1.36034628    -1.60108977     0.68323874
      14
Molecule      15204 -1491.67032905   CC1C(C#N)C1C#N
C     -0.09868542     1.55180390    -0.00854811
C      0.03472124     0.04823331     0.03744340
C      1.36550775    -0.63701196    -0.21005440
C      2.54784984     0.13588320    -0.46921089
N      3.49784014     0.75258407    -0.70184603
C      0.73171010    -0.65041986     1.18978793
C      1.31149562     0.10972400     2.26146431
N      1.75904963     0.71578926     3.13856230
H      0.78553070     2.04889358     0.39645628
H     -0.23545490     1.88834037    -1.04030017
H     -0.96652261     1.87288051     0.57475589
H     -0.81600199    -0.50213321    -0.35300785
H      1.34535049    -1.59048954    -0.72705786
H      0.33678439    -1.61182731     1.50050992
      15
Molecule      15205 -1526.95079392   CN1C(C#C)C1C#C
C     -0.23139544     1.49073254    -0.05705864
N      0.03187333     0.05738660     0.02694431
C      1.37836573    -0.43134213    -0.29397790
C      2.44340271     0.44948319    -0.68084458
C      3.33479914     1.16645109    -1.05180317
C      0.85703328    -0.44332390     1.13296068
C      1.41703225     0.42594574     2.12824750
C      1.85537845     1.13257253     2.99702287
H      0.60801031     2.12399933     0.25365291
H     -0.48784661     1.72961080    -1.09288137
H     -1.09484817     1.71588304     0.57500597
H      1.37408553    -1.38625249    -0.81628799
H      4.12715683     1.79980501    -1.36607271
H      0.52225618    -1.40583293     1.51529955
H      2.25501909     1.75696340     3.75738861
      14
Molecule      15206 -1443.21028279   CN1C(C#C)C1C#N
C     -0.18077138     1.49389257     0.16348123
N      0.03712538     0.05854148    -0.00609338
C      0.53891715    -0.43893609    -1.28968858
C      0.84225031     0.43543111    -2.38705857
C      1.06238453     1.15264007    -3.32617994
C      1.40746425    -0.44904653    -0.04511861
C      2.54072601     0.43955067     0.03830265
N      3.45316768     1.14166205     0.14787194
H      0.54516750     2.12522744    -0.36263829
H     -1.18288989     1.72832752    -0.20428658
H     -0.13977713     1.72001946     1.23200741
H      0.11150249    -1.39755340    -1.57652782
H      1.27414732     1.78734157    -4.15147162
H      1.55766566    -1.39570907     0.46785471
      13
Molecule      15207 -1357.39459785   CN1C(C#N)C1C#N
C     -0.21648818     1.50612981    -0.05109341
N      0.03032108     0.06509297     0.02826908
C      1.35668415    -0.44914220    -0.29901101
C      2.43670378     0.43479915    -0.66779159
N      3.29029865     1.13487687    -1.01085764
C      0.83943669    -0.45939217     1.12418579
C      1.42659257     0.41477127     2.11154590
N      1.85752666     1.10646280     2.93147642
H      0.63283747     2.12541772     0.26235714
H     -0.46927032     1.74751754    -1.08604899
H     -1.07627874     1.73544518     0.58252751
H      1.35999003    -1.39333691    -0.83749541
H      0.50060590    -1.41036700     1.52707595
      14
Molecule      15208 -1453.56920911   NC1C(C#C)C1C#N
N      0.06450947     1.43755753     0.11736100
C     -0.00678629     0.02246823    -0.01469627
C     -1.35040208    -0.66264070     0.00170104
C     -2.55332767     0.11238534     0.05208265
C     -3.55449722     0.77642268     0.10133710
C     -0.50003022    -0.69595655    -1.28677887
C     -0.88112373     0.09148672    -2.41828410
N     -1.15697179     0.74722436    -3.33112143
H      0.76999437     1.83610102    -0.49307408
H     -0.82525686     1.87539113    -0.09821528
H      0.79075134    -0.50833878     0.49826260
H     -1.39627413    -1.61495235     0.52101607
H     -4.44605345     1.35295305     0.13458344
H     -0.05061504    -1.65332156    -1.52856019
      13
Molecule      15209 -1368.34777563   NC1C(C#N)C1C#N
N      0.19657674     1.40852948     0.00249094
C      0.02401603    -0.00144431     0.03214183
C     -0.48651429    -0.67198997     1.28299626
C     -0.89562634     0.13296190     2.39945616
N     -1.20825350     0.79806494     3.29231008
C     -1.34578714    -0.70688330     0.00408523
C     -2.52864743     0.09316053    -0.09345817
N     -3.46576319     0.76208482    -0.20571044
H      0.03224409     1.78337781    -0.92566475
H     -0.41744160     1.88994770     0.65133073
H      0.80528612    -0.54621931    -0.49000545
H     -0.03566213    -1.61816685     1.56143004
H     -1.40673458    -1.67433281    -0.48297764
      14
Molecule      15210 -1470.57283319   OC1C(C#C)C1C#C
O      0.10307318     1.37037521    -0.05203586
C     -0.01738657    -0.00164588     0.00337898
C     -0.46990209    -0.70613822     1.26928252
C     -0.82375637     0.09358873     2.39925552
C     -1.10097451     0.80952288     3.32613620
C     -1.37241042    -0.69078057     0.00007280
C     -2.56644806     0.09308711    -0.02352278
C     -3.56086516     0.76905351    -0.05526829
H     -0.48260578     1.75914825     0.61065703
H      0.77119813    -0.47703944    -0.56991784
H     -0.01065688    -1.66424335     1.49226280
H     -1.35829024     1.41795373     4.15755808
H     -1.42510152    -1.64300177    -0.51978023
H     -4.44511713     1.35606946    -0.08213970
      13
Molecule      15211 -1387.52823006   OC1C(C#C)C1C#N
O      0.07897814     1.37563616     0.04583025
C     -0.00479518     0.00534575    -0.02448163
C     -1.34499864    -0.69895501    -0.00972095
C     -2.51817087     0.11747914     0.04082159
C     -3.45921823     0.86537851     0.09459005
C     -0.47331632    -0.70383920    -1.29242191
C     -0.87471408     0.07301267    -2.42623094
N     -1.18887806     0.70635041    -3.34164087
H     -0.80936835     1.75092796    -0.03280617
H      0.81343071    -0.47274186     0.50396979
H     -1.40358100    -1.65304348     0.50413819
H     -4.31337478     1.49678562     0.12296621
H     -0.00240819    -1.65106916    -1.53291034
      12
Molecule      15212 -1301.59457334   OC1C(C#N)C1C#N
O      0.12611382     1.35721576    -0.07022629
C     -0.00751106    -0.00520738     0.01084450
C     -0.46471086    -0.70947933     1.27840251
C     -0.82880423     0.09416618     2.40743133
N     -1.10202424     0.77673381     3.30029341
C     -1.36158709    -0.69673293     0.01436638
C     -2.53981987     0.11846395    -0.00401666
N     -3.46630497     0.81027539    -0.03179529
H     -0.57157819     1.80126367     0.42947265
H      0.77787855    -0.49759334    -0.55138692
H     -0.01169130    -1.66486157     1.51955778
H     -1.44862922    -1.64444305    -0.50564093
      15
Molecule      15213 -1515.83258115   CC1C(C#C)N1C=O
C      0.12169055     1.44361605     0.24836507
C     -0.08998588    -0.02746721    -0.01406300
C      0.57942508    -0.73139975    -1.19016609
C      1.44487201    -0.01130754    -2.08287542
C      2.13815541     0.58235227    -2.86467445
N      0.96701309    -0.99147675     0.18679516
C      2.20819569    -0.80703956     0.76829116
O      3.26001050    -1.13546211     0.28118921
H      1.09712454     1.77571891    -0.11511872
H     -0.65096963     2.02776484    -0.26120930
H      0.05210629     1.66114459     1.31888278
H     -1.07772851    -0.40347708     0.25120653
H      0.03185452    -1.54964351    -1.65388987
H      2.77158562     1.09542034    -3.54572907
H      2.11201887    -0.39011063     1.79029539
      14
Molecule      15214 -1431.22108688   CC1C(C#N)N1C=O
C      0.15250113     1.45716000     0.20754662
C     -0.08510126    -0.01449647    -0.02973625
C      0.59572115    -0.75793215    -1.17307513
C      1.49331825    -0.04110680    -2.04936098
N      2.16775229     0.54105525    -2.78571120
N      0.94558458    -0.99829884     0.20982051
C      2.19564036    -0.83173389     0.79233998
O      3.23743366    -1.14302017     0.27840415
H      1.14994431     1.76306184    -0.11829260
H     -0.58465614     2.04720243    -0.34506350
H      0.04282740     1.69509952     1.26998338
H     -1.08703862    -0.36602423     0.21274439
H      0.06018113    -1.56703768    -1.66314575
H      2.10654123    -0.45095504     1.82711509
      16
Molecule      15215 -1634.12376365   CC1C(C=O)C1C#C
C     -0.12602106     1.56921559     0.08777992
C      0.03186296     0.06851863    -0.01914116
C      0.66924653    -0.61894518    -1.21951309
C      1.23529667     0.15122178    -2.35362188
O      1.12345123    -0.19198350    -3.50595923
C      1.36858598    -0.61215879     0.15648543
C      2.56764626     0.14553155     0.37339165
C      3.57546233     0.76716887     0.58564035
H      0.78085738     2.10177141    -0.20485914
H     -0.95127408     1.92119694    -0.53919856
H     -0.34779287     1.84722907     1.12306720
H     -0.80358882    -0.49276089     0.39009048
H      0.23764871    -1.56552932    -1.52639272
H      1.78436623     1.07566033    -2.08087867
H      1.35579458    -1.57580873     0.65750277
H      4.46945836     1.31144867     0.76544901
      15
Molecule      15216 -1550.80180133   CC1C(C=O)C1C#N
C     -0.09233116     1.57148110     0.08104727
C      0.03656934     0.06795856    -0.02933986
C      0.67769709    -0.62828898    -1.21876568
C      1.26848906     0.13531262    -2.35221314
O      1.12573968    -0.19513240    -3.50275917
C      1.35861049    -0.64040352     0.16116604
C      2.55867725     0.12043600     0.38075266
N      3.51951300     0.73541546     0.57362336
H      0.81795756     2.09312723    -0.22137593
H     -0.91748850     1.93304301    -0.53991292
H     -0.30132549     1.85252529     1.11768396
H     -0.80784183    -0.48015632     0.37849351
H      0.23882602    -1.56990498    -1.53000005
H      1.85726375     1.03483978    -2.07864979
H      1.35109638    -1.59611512     0.67412357
      15
Molecule      15217 -1501.15074211   CN1C(C=O)C1C#C
C     -0.31284527     1.43903459     0.14166914
N      0.03360293     0.02302567     0.00560800
C      0.50780879    -0.51500237    -1.27009810
C      0.76492062     0.29707254    -2.49301192
O      1.05689252     1.46850965    -2.52603051
C      1.42609118    -0.38178553    -0.05318733
C      2.51188322     0.55659229    -0.02956734
C      3.44035374     1.31573750     0.05273269
H      0.34544336     2.12126308    -0.40090543
H     -1.33675742     1.56993799    -0.21915642
H     -0.29287756     1.67885135     1.20853632
H      0.13690379    -1.51548191    -1.48755451
H      0.65904887    -0.29210881    -3.43164526
H      1.63201207    -1.31449152     0.46988431
H      4.25496708     1.99535041     0.10467055
      14
Molecule      15218 -1416.51665749   CN1C(C=O)C1C#N
C     -0.32289969     1.43784273     0.14369763
N      0.02698601     0.02075733     0.00774483
C      0.50748463    -0.52590192    -1.26281318
C      0.75128235     0.29799860    -2.48799196
O      1.09793595     1.45317200    -2.49717381
C      1.41467221    -0.38497509    -0.04943052
C      2.49668610     0.57226716    -0.03913443
N      3.38555274     1.30650128     0.04620301
H      0.32908648     2.12072970    -0.40640942
H     -1.35013113     1.56221276    -0.20827778
H     -0.29353860     1.67870827     1.20956222
H      0.13987624    -1.52843069    -1.47396827
H      0.57044897    -0.25752229    -3.43365780
H      1.64946174    -1.29794259     0.49375716
      14
Molecule      15219 -1446.27754908   OC1C(C=O)C1C#C
O     -0.08533371     1.39604593     0.06846487
C     -0.08881010     0.01184860    -0.00365327
C     -1.41091821    -0.74018466    -0.02021204
C     -2.69527198     0.00271652     0.03684387
O     -3.67963508    -0.42812351     0.58632095
C     -0.51515273    -0.66667000    -1.28139226
C     -0.86143522     0.16819200    -2.39293381
C     -1.08784627     0.91957969    -3.30607261
H     -0.05360881     1.74951824    -0.83069789
H      0.71757992    -0.45127864     0.55975528
H     -1.43985346    -1.70581816     0.47232315
H     -2.69305810     0.99461806    -0.45556905
H     -0.01993148    -1.59821528    -1.53668701
H     -1.32009218     1.55128389    -4.12812956
      13
Molecule      15220 -1362.08774117   OC1C(C=O)C1C#N
O      0.02772251     1.40068475     0.05895237
C      0.02231255     0.01748068    -0.00428886
C     -1.32784314    -0.64349026     0.07347087
C     -2.56788565     0.18464189     0.18512327
O     -3.51082301    -0.16207082     0.84961278
C     -0.52500045    -0.66570963    -1.24407132
C     -0.91799983     0.14764553    -2.35945170
N     -1.19279125     0.80688541    -3.26946597
H      0.68449483     1.74363711    -0.55808259
H      0.84690565    -0.48744363     0.49751768
H     -1.39152209    -1.59114034     0.59574219
H     -2.56309348     1.13535054    -0.37993556
H     -0.10263494    -1.62654433    -1.51827387
      16
Molecule      15221 -1607.48975174   CC1C(C=O)C1C=O
C     -0.15643295     1.61398047    -0.03971465
C      0.02327583     0.10955363     0.02853826
C      1.34131267    -0.58701843    -0.22937555
C      2.59533811     0.15467074    -0.51442399
O      3.45296314    -0.26940894    -1.24968237
C      0.69737018    -0.59989084     1.18232327
C      1.29912667     0.12873879     2.32728057
O      1.30918252    -0.31235640     3.45035789
H      0.69405741     2.17377727     0.35334394
H     -0.30625073     1.92831725    -1.07731974
H     -1.04032748     1.91364060     0.53196041
H     -0.82938207    -0.43704236    -0.36538290
H      1.30551525    -1.53979724    -0.74723975
H      2.71074243     1.14330459    -0.02240405
H      0.28942543    -1.56011381     1.48032603
H      1.73943658     1.12390444     2.10689223
      15
Molecule      15222 -1491.09427535   CC1C(C=O)N1C=O
C      0.52913781     1.49275986     0.37490981
C      0.06700420     0.10994090    -0.02765490
C      0.64672845    -0.66024259    -1.21627758
C      1.74965235    -0.07669366    -2.04222099
O      1.75789389    -0.15488344    -3.24403327
N      0.88666137    -1.05746853     0.15462200
C      2.10746432    -1.20025739     0.78679016
O      3.10245822    -1.65289563     0.27617414
H      1.59965476     1.63968638     0.21525865
H     -0.01193595     2.25073535    -0.19952261
H      0.31791208     1.66695318     1.43465113
H     -0.99279021    -0.07217963     0.14846595
H     -0.02511086    -1.29726877    -1.78662686
H      2.55641689     0.43822746    -1.48458437
H      2.04073824    -0.92427772     1.85609266
      15
Molecule      15223 -1473.47882954   CN1C(C=O)C1C=O
C     -0.43114549     1.37144089    -0.17342233
N     -0.04671883    -0.02657411     0.04196150
C      1.29341325    -0.51586849    -0.37396837
C      2.33410265     0.40689600    -0.90121146
O      2.61802409     1.47628236    -0.40966172
C      0.87846215    -0.38821925     1.07315921
C      1.53368529     0.59404503     2.01972487
O      0.96621802     1.53654452     2.50549596
H      0.38462998     2.09318863    -0.08040397
H     -0.86734100     1.44375094    -1.17393839
H     -1.19801698     1.61790319     0.56379586
H      1.27167698    -1.49513557    -0.84692668
H      2.84921073     0.04681817    -1.81732450
H      0.66075802    -1.33368790     1.57824461
H      2.57059611     0.32133021     2.31315605
      14
Molecule      15224 -1419.74770375   OC1C(C=O)C1C=O
O     -0.07957445     1.37278398    -0.04459595
C     -0.06122702    -0.01757729     0.03938326
C     -0.53283623    -0.69839398     1.31009686
C     -0.91239077     0.09978157     2.50281670
O     -0.77054118    -0.30334816     3.63182972
C     -1.39714564    -0.69009479     0.01406325
C     -2.65786674     0.10058058    -0.07719604
O     -3.65886609    -0.34099477    -0.58485186
H      0.71474073     1.71600051     0.37901559
H      0.74624547    -0.50856125    -0.50247721
H     -0.09454673    -1.65918378     1.55835117
H     -1.31597153     1.11240612     2.30137347
H     -1.46660967    -1.65035946    -0.48475588
H     -2.62182092     1.12839412     0.33087254
      18
Molecule      15225 -1753.04496565   CC1C(CO)C1C#C
C     -0.11549925     1.55881360     0.16398585
C     -0.01193001     0.06318675    -0.03982311
C      0.55528141    -0.58125647    -1.27680639
C      1.13901990     0.20080706    -2.43503479
O      2.22226024    -0.48362381    -3.04359856
C      1.32784188    -0.66928154     0.04246337
C      2.56251313     0.04500064     0.18649524
C      3.61364049     0.62592982     0.28311112
H      0.78365605     2.08435692    -0.16366355
H     -0.97175329     1.97032585    -0.38104280
H     -0.25576632     1.78606341     1.22590276
H     -0.82704665    -0.49207318     0.41742748
H      0.09763864    -1.51863397    -1.58094223
H      0.38055782     0.32177554    -3.21599582
H      1.43847822     1.20663835    -2.11434667
H      2.92931333    -0.51424216    -2.38846511
H      1.31377400    -1.63521185     0.53862147
H      4.53436645     1.14349778     0.39280394
      17
Molecule      15226 -1670.76090399   CC1C(CO)C1C#N
C     -0.05529978     1.56685739     0.16999406
C      0.00902133     0.06897511    -0.03792301
C      0.55039359    -0.58586040    -1.27788052
C      1.13234347     0.18443177    -2.44737053
O      2.14013241    -0.55092083    -3.11830578
C      1.32992792    -0.69783827     0.03553658
C      2.57363535     0.00696259     0.15450682
N      3.58365365     0.57081211     0.21503809
H      0.84294988     2.07735115    -0.18346321
H     -0.91791402     1.99163128    -0.35340221
H     -0.16307883     1.79587813     1.23477259
H     -0.80944847    -0.46951064     0.43249244
H      0.07534831    -1.51607185    -1.57627623
H      0.34311440     0.36174573    -3.18576958
H      1.50269083     1.16587959    -2.12619643
H      2.92283265    -0.54957775    -2.55617419
H      1.32385597    -1.65861655     0.53853474
      19
Molecule      15227 -1810.21735337   CCC1C(C#C)N1C
C      0.35793406    -0.21076045    -1.84442528
C      0.13480859    -0.45960555    -0.34767317
C     -1.30101857    -0.84920649    -0.06007030
C     -1.74779424    -2.29148239    -0.02638232
C     -0.79426714    -3.35205626    -0.19997389
C     -0.02366812    -4.26572158    -0.34402722
N     -1.75820907    -1.44696761     1.18526090
C     -0.81512311    -1.72681132     2.26092632
H      1.38338216     0.11656924    -2.03950806
H      0.17876032    -1.12340427    -2.42121427
H     -0.31756507     0.56408623    -2.22325477
H      0.82066133    -1.23766472    -0.00355862
H      0.37377999     0.45014803     0.21834936
H     -2.02615901    -0.14626549    -0.47388517
H     -2.74434808    -2.53058232    -0.39295149
H      0.65472703    -5.07201082    -0.47564863
H      0.14267473    -2.15686112     1.94191691
H     -0.62040236    -0.79543928     2.80152498
H     -1.28413036    -2.42986219     2.95593063
      18
Molecule      15228 -1727.51474290   CCC1C(C#N)N1C
C      1.43644688    -0.22045389     1.22719676
C      0.25122391    -0.47747573     0.28854305
C      0.71427323    -0.81552495    -1.11439454
C      0.94421994    -2.23887159    -1.56727124
C      0.63709483    -3.31742576    -0.66063125
N      0.38572379    -4.19410384     0.05214042
N     -0.12686118    -1.41030337    -2.13885446
C     -1.52137373    -1.74216195    -1.86272069
H      2.04864398    -1.12018020     1.34271999
H      2.08061935     0.57844207     0.84416785
H      1.08825413     0.07818440     2.21974486
H     -0.37007730    -1.27871922     0.69714935
H     -0.38080144     0.41810843     0.23577205
H      1.41710820    -0.08892604    -1.52412451
H      1.76020086    -2.46635835    -2.24854654
H     -1.70841138    -2.18739335    -0.87747807
H     -2.11441397    -0.82780355    -1.95420485
H     -1.86361560    -2.44817200    -2.62448758
      20
Molecule      15229 -1941.08257060   CCC1C(C)C1C#C
C      0.24444312     1.50280432    -0.14358207
C     -0.19772205     0.05801315     0.11765240
C      0.58550493    -0.58614665     1.24260482
C      0.71479758    -2.07393962     1.42520605
C      0.07000148    -3.08292687     0.50160373
C      1.93805737    -1.26052350     0.99318369
C      2.46528298    -1.37513284    -0.33395674
C      2.92172515    -1.46806813    -1.44445659
H      1.29408987     1.53715096    -0.45115765
H     -0.35531648     1.96222858    -0.93533918
H      0.13757916     2.11921556     0.75614505
H     -1.26567742     0.03770913     0.37147964
H     -0.08555712    -0.52381079    -0.80181593
H      0.55658216    -0.01257757     2.16702573
H      0.76173545    -2.40121233     2.46096787
H      0.15675417    -2.79285149    -0.54733556
H      0.54967768    -4.06143928     0.60930150
H     -0.99308308    -3.20455291     0.73664124
H      2.69495899    -1.10294513     1.75629247
H      3.32868516    -1.55106549    -2.42135612
      19
Molecule      15230 -1859.57348314   CCC1C(C)C1C#N
C     -0.29218901     1.49561466    -0.15555597
C      0.19232946     0.06639950     0.11480885
C      0.80922281    -0.57444146    -1.11197848
C      0.92550578    -2.05856594    -1.31423987
C      0.44128192    -3.07898353    -0.30824601
C     -0.05373941    -1.25845379    -2.17742143
C     -1.46587267    -1.39549194    -1.96578768
N     -2.60543818    -1.50377651    -1.79106825
H      0.52662065     2.13217072    -0.50888520
H     -1.07809432     1.50436714    -0.91694041
H     -0.69978327     1.94885743     0.75267624
H      0.94109750     0.07336854     0.91710891
H     -0.64485588    -0.53641279     0.47914059
H      1.61827170     0.01169575    -1.54245838
H      1.80723655    -2.37471360    -1.86553970
H     -0.50674329    -2.79239645     0.15147108
H      0.28984552    -4.04947500    -0.79125769
H      1.17952850    -3.21297096     0.48936158
H      0.21446299    -1.09810670    -3.21613448
      18
Molecule      15231 -1754.17762024   CCC1C(O)C1C#C
C     -0.26360233     1.52216901     0.17789900
C      0.24079966     0.09943145    -0.08950289
C      0.84282135    -0.52768540     1.14850338
C     -0.02270351    -1.23349723     2.15372666
O     -1.38762345    -1.35619060     1.91339420
C      0.95865065    -2.05042053     1.31239816
C      0.40102414    -2.94667793     0.34720331
C     -0.13282477    -3.70967551    -0.41775791
H      0.54339857     2.17300658     0.53284631
H     -0.67569063     1.96965751    -0.73182823
H     -1.04956987     1.51411800     0.93893562
H     -0.58656403    -0.52058902    -0.44419842
H      0.99034152     0.10841818    -0.89025452
H      1.68891239     0.01371607     1.56619557
H      0.21514129    -1.12790891     3.21004952
H     -1.54187148    -2.19680683     1.46265699
H      1.84632354    -2.41640106     1.81935254
H     -0.56263113    -4.37981646    -1.12051260
      17
Molecule      15232 -1671.81511990   CCC1C(O)C1C#N
C      0.23116721     1.49175244     0.13640635
C     -0.18902808     0.04325811    -0.13887061
C      0.57991440    -0.55802072    -1.29692966
C      1.92623716    -1.17455490    -1.09581187
O      2.41519662    -1.18748153     0.20187422
C      0.73681285    -2.07566091    -1.45662075
C      0.23760962    -2.97145559    -0.45652124
N     -0.13935425    -3.71276469     0.34878694
H      1.28730818     1.54153193     0.41718334
H      0.08462750     2.12664312    -0.74458720
H     -0.35740934     1.91737482     0.95439597
H     -0.03205429    -0.56217935     0.75709637
H     -1.26047551    -0.00188113    -0.36711191
H      0.44668901    -0.04359146    -2.24538613
H      2.67600424    -1.05368378    -1.87729111
H      2.80409809    -2.05001031     0.38527998
H      0.70632760    -2.47565189    -2.46471465
      19
Molecule      15233 -1812.26303424   CCN1C(C)C1C#C
C     -1.47422021     1.45276914     1.96998571
C     -1.41942490    -0.04055269     1.65724741
N     -0.07965596    -0.55876796     1.93391792
C      0.33860635    -1.85062640     1.40905986
C     -0.55243587    -2.75075858     0.58264396
C      0.92862675    -0.57734974     0.85302490
C      0.61240371    -0.14757760    -0.48091606
C      0.36946724     0.24234290    -1.59374341
H     -0.80853715     2.01047851     1.30412963
H     -2.48974674     1.83706576     1.83259410
H     -1.16343403     1.64251363     3.00115547
H     -2.11034227    -0.58782387     2.30925878
H     -1.74547398    -0.20823484     0.62138353
H      0.97641577    -2.39270400     2.10763678
H     -1.04584068    -2.21740260    -0.23126698
H      0.04613907    -3.55342867     0.13997293
H     -1.31908641    -3.21738321     1.21066247
H      1.92303542    -0.28546169     1.18536211
H      0.16070846     0.58246217    -2.57783161
      18
Molecule      15234 -1729.23223632   CCN1C(C)C1C#N
C     -1.11726983     1.03870566     0.50348561
C      0.09701436     0.28164550    -0.02788014
N      0.74520560    -0.45013974     1.06363964
C      0.37944841    -1.82405520     1.37564359
C     -0.67410717    -2.61780428     0.63572199
C      1.71930036    -1.50476880     0.75607693
C      1.97190635    -1.89979434    -0.60817756
N      2.19009655    -2.20058430    -1.70427992
H     -0.82907522     1.70085015     1.32447408
H     -1.56557952     1.64178939    -0.29157356
H     -1.88303063     0.35101878     0.87625992
H     -0.19328975    -0.36038094    -0.87088511
H      0.83930699     0.98806394    -0.41504592
H      0.40859547    -2.02612964     2.44583675
H     -0.59892145    -2.51892509    -0.44843987
H     -0.56654968    -3.67949008     0.87864261
H     -1.67671472    -2.30613388     0.94579048
H      2.61351584    -1.49726007     1.37451759
      17
Molecule      15235 -1620.47606020   CN1C(CO)C1C#C
C     -1.78668172     0.72275374    -0.98401150
N     -0.80140454    -0.29887267    -0.63959186
C      0.45678668    -0.36549082    -1.36386463
C      0.81400581     0.58058871    -2.48943600
O      0.06014820     0.32031399    -3.66740972
C      0.43032600     0.08264995     0.07640262
C      0.71631110     1.44776710     0.42557544
C      0.94872950     2.57999608     0.76099132
H     -1.38690054     1.74200339    -1.05389966
H     -2.23158658     0.45756189    -1.94584429
H     -2.56737153     0.71862191    -0.21770875
H      0.79078678    -1.39100392    -1.53835204
H      0.60141788     1.61575096    -2.21778156
H      1.89621216     0.51191381    -2.68130845
H      0.24339280    -0.58379220    -3.94359778
H      0.72985427    -0.63742668     0.83553385
H      1.16050758     3.57889013     1.05299659
      16
Molecule      15236 -1537.26767710   CN1C(CO)C1C#N
C     -1.77135153     0.77064445    -0.97618669
N     -0.81478096    -0.28574137    -0.64697480
C      0.44172309    -0.38619567    -1.36523164
C      0.83608309     0.56107606    -2.48035097
O      0.07237169     0.33157562    -3.65519473
C      0.41684592     0.04054902     0.08180111
C      0.73863860     1.40561559     0.42283385
N      0.98143482     2.49751307     0.71934403
H     -1.33638765     1.77299476    -1.07511216
H     -2.25203422     0.50680053    -1.92050746
H     -2.52773108     0.80459629    -0.18755197
H      0.74654325    -1.41954557    -1.54170471
H      0.65699485     1.60144648    -2.20220155
H      1.91537810     0.45872695    -2.66908297
H      0.27753635    -0.55112178    -3.98085075
H      0.69767382    -0.67264346     0.85268283
      17
Molecule      15237 -1608.13232144   CNC1C(N)C1C#N
C      0.11107636     1.16727618    -0.50913038
N     -0.26001104     0.24129520     0.55618042
C     -1.46825650    -0.48439344     0.33633628
C     -1.59084931    -1.67246947    -0.58213227
N     -0.48077088    -2.09929438    -1.37002735
C     -1.65354037    -1.86005730     0.96832962
C     -0.52869446    -2.47881093     1.59543359
N      0.41412377    -2.97160382     2.05502539
H      1.04173960     1.67086974    -0.23460454
H      0.24032032     0.69819199    -1.49646795
H     -0.66420399     1.93606529    -0.60595467
H      0.50755782    -0.34692105     0.85392454
H     -2.35055368     0.15062806     0.39300790
H     -2.55067207    -1.81353026    -1.07119081
H      0.39492895    -1.76168240    -0.98563290
H     -0.41719492    -3.11185732    -1.40970984
H     -2.61268283    -2.07921859     1.42411065
      16
Molecule      15238 -1543.04264675   CNC1C(O)C1C#N
C      0.32937499     1.33682499     0.18802294
N     -0.29585609     0.12430970    -0.34165658
C      0.48725136    -0.51365329    -1.34821886
C      1.60099277    -1.47733922    -1.02722153
O      1.81560458    -1.70123729     0.32413959
C      0.28843513    -1.99581973    -1.65183165
C     -0.56958494    -2.78733085    -0.82298288
N     -1.23559545    -3.43632688    -0.13323372
H      1.32215112     1.16996056     0.63264577
H      0.43513112     2.07198485    -0.61761881
H     -0.32592460     1.77022705     0.94812524
H     -0.48076735    -0.52498887     0.41520699
H      0.63079293     0.10567731    -2.23033819
H      2.48241328    -1.51821435    -1.66666420
H      1.91619081    -2.64732367     0.47990122
H      0.31147292    -2.29590133    -2.69386012
      18
Molecule      15239 -1747.43565850   COC1C(C)C1C#C
C      0.10305778     1.08977465     0.48387655
O     -0.11967725     0.04499002    -0.44816606
C     -1.32497096    -0.60422132    -0.25911950
C     -1.42715660    -2.01173412    -0.74347929
C     -0.25611650    -2.69420998    -1.41151889
C     -1.42635163    -1.73970987     0.77079165
C     -0.29864208    -2.09403785     1.57660207
C      0.63476565    -2.39888977     2.27320560
H      1.06470148     1.54118698     0.23061466
H     -0.68127272     1.85865610     0.41510132
H      0.13947217     0.70765330     1.51118474
H     -2.20260068     0.04084007    -0.33962986
H     -2.40135101    -2.29348852    -1.13395148
H      0.69082332    -2.35283969    -0.99200756
H     -0.31795185    -3.77972638    -1.28561038
H     -0.25004604    -2.47597710    -2.48442331
H     -2.38728106    -1.83662523     1.26880410
H      1.46025468    -2.66706634     2.88431868
      17
Molecule      15240 -1665.81487436   COC1C(C)C1C#N
C      0.08351877     1.11428404     0.46719100
O     -0.12493136     0.04504628    -0.44476906
C     -1.32903306    -0.60107175    -0.27130780
C     -1.41916926    -2.01295446    -0.73897082
C     -0.23932819    -2.70236952    -1.38462704
C     -1.44148709    -1.72812820     0.77218900
C     -0.30275928    -2.05395599     1.57678283
N      0.60992140    -2.31434703     2.23991190
H      1.04511276     1.56230631     0.21109008
H     -0.70528237     1.87450429     0.37285373
H      0.11543705     0.75549793     1.50299138
H     -2.21015719     0.03759105    -0.35767270
H     -2.38987786    -2.30655946    -1.12853575
H      0.70496542    -2.35010863    -0.96741408
H     -0.29922943    -3.78527482    -1.24102022
H     -0.22903285    -2.50085447    -2.46034389
H     -2.39178061    -1.83621211     1.28454037
      16
Molecule      15241 -1541.39731692   COC1C(N)C1C#N
C      0.10186906     1.06947654     0.36020710
O     -0.17994786    -0.01349938    -0.51738823
C     -1.38781380    -0.62902188    -0.27336610
C     -1.48755273    -2.06391335    -0.69875341
N     -0.39932712    -2.78580966    -1.29083112
C     -1.45253436    -1.74523156     0.79744689
C     -0.27082723    -2.04539158     1.54766715
N      0.69026042    -2.27810352     2.14997288
H      1.06321802     1.48277618     0.05009970
H     -0.66838378     1.84972749     0.28312158
H      0.17130911     0.73203095     1.40091559
H     -2.26619905     0.01628443    -0.33313921
H     -2.45809631    -2.39200809    -1.05906938
H     -0.38365269    -2.60948517    -2.29152205
H      0.48519545    -2.44355618    -0.92680473
H     -2.37808421    -1.85656171     1.35199379
      16
Molecule      15242 -1557.95478177   COC1C(O)C1C#C
C     -0.37489128     1.14309183     0.17846864
O      0.56772513     0.11114122    -0.08091692
C      0.98238006    -0.53043331     1.07134654
C      0.09608464    -1.60013711     1.65633271
O     -1.13780301    -1.87009523     1.08338823
C      1.38302026    -1.99691189     0.91801365
C      1.23084443    -2.64304474    -0.34840590
C      1.03246671    -3.21060922    -1.39166792
H      0.05547637     1.92321485     0.82367823
H     -0.62924816     1.58499535    -0.78739309
H     -1.27940507     0.74336379     0.65047496
H      1.58927662     0.07192643     1.75122314
H      0.07922860    -1.73943648     2.73312212
H     -0.98655456    -2.19453448     0.18498135
H      2.21721901    -2.33470303     1.52496243
H      0.89944874    -3.69512059    -2.32719676
      15
Molecule      15243 -1475.26346647   COC1C(O)C1C#N
C      0.29106857     1.14967624     0.23862745
O     -0.28833694    -0.03847607    -0.29273639
C      0.46925136    -0.58657864    -1.31778074
C      1.46129878    -1.63720632    -0.91430637
O      1.62919249    -1.92983842     0.42456319
C      0.16410819    -2.04531193    -1.64703697
C     -0.85270767    -2.73370321    -0.91029735
N     -1.65775138    -3.30202269    -0.30421589
H      1.29119698     0.96069495     0.64791730
H      0.36111071     1.93013672    -0.53141814
H     -0.37258270     1.49110721     1.03480069
H      0.67738057     0.07994282    -2.15524748
H      2.38632204    -1.75751762    -1.46695751
H      0.83602692    -1.63380752     0.89195492
H      0.25007600    -2.33523241    -2.68878518
      16
Molecule      15244 -1547.51302420   NC1C(CO)C1C#N
N      0.14116949     1.48226042    -0.00445230
C     -0.01070415     0.06039974    -0.00805880
C     -1.33533175    -0.60418529     0.16376758
C     -2.64517738     0.15462396     0.25482249
O     -3.73287240    -0.60520699    -0.23859739
C     -0.61461025    -0.74956371    -1.18802315
C     -1.12999832    -0.02842119    -2.30927606
N     -1.56290072     0.58845500    -3.18996949
H      1.00020819     1.74406262    -0.47824422
H     -0.61423420     1.94872296    -0.49441111
H      0.83182012    -0.43742799     0.46256304
H     -1.33797571    -1.52035322     0.74694943
H     -2.86496407     0.35809751     1.30765151
H     -2.58027095     1.12595946    -0.25330458
H     -3.65248772    -0.64036555    -1.19823005
H     -0.17898436    -1.71356488    -1.42675390
      16
Molecule      15245 -1566.36591869   OCC1C(O)C1C#C
O      0.07351151     1.22737070    -0.52494248
C     -0.04587419     0.11527334     0.34446221
C     -1.41882102    -0.52650601     0.24470035
C     -1.81610454    -1.14114789    -1.06362969
O     -0.87993293    -1.13029031    -2.10187643
C     -1.58519576    -2.05111521     0.13816672
C     -0.45760528    -2.93113068     0.08679291
C      0.47864283    -3.67878320    -0.04138037
H     -0.01555701     0.86845623    -1.41659297
H      0.73324554    -0.63304320     0.15020113
H      0.11509733     0.49364858     1.35858762
H     -2.21052350    -0.02542743     0.79332637
H     -2.83944384    -1.03171157    -1.41332258
H     -0.39441567    -1.96618222    -2.08545923
H     -2.47274554    -2.46967541     0.60268873
H      1.30805595    -4.33937749    -0.10410598
      15
Molecule      15246 -1483.39787172   OCC1C(O)C1C#N
O      0.06348386     1.24490444    -0.48832404
C     -0.01182269     0.05764593     0.27790539
C     -1.39996420    -0.55842472     0.20409688
C     -1.85149416    -1.15135142    -1.08842293
O     -0.92746011    -1.09298462    -2.12653465
C     -1.58787195    -2.07750244     0.10287019
C     -0.46004655    -2.96028266     0.04369667
N      0.43245058    -3.69347178    -0.03189016
H     -0.00728034     0.97558771    -1.41152033
H      0.74419602    -0.67340983    -0.03216257
H      0.20853416     0.33875121     1.31209358
H     -2.16215856    -0.05026974     0.78587966
H     -2.89347205    -1.04114141    -1.38460245
H     -0.91676085    -1.93129280    -2.60176536
H     -2.45620568    -2.50163540     0.59598540
      18
Molecule      15247 -1725.91208372   CC1C(CO)C1C=O
C     -0.04922452     1.55961578     0.19562920
C      0.06019672     0.06386834    -0.03031402
C      0.47758190    -0.56263262    -1.32173249
C      0.87891694     0.21526492    -2.55763398
O      1.73849266    -0.52909564    -3.40446217
C      1.39950925    -0.68005425    -0.09152129
C      2.69339671     0.03051077    -0.02396813
O      3.69262195    -0.44303333     0.46570948
H      0.68869658     2.13849772    -0.36272946
H     -1.04016652     1.91237882    -0.10893995
H      0.07715618     1.79862735     1.25641592
H     -0.69429567    -0.49646565     0.51611332
H     -0.00774937    -1.50210966    -1.57302240
H     -0.01489801     0.42015846    -3.15711393
H      1.31701513     1.18904560    -2.30010447
H      2.52248861    -0.76583441    -2.89724673
H      1.44185797    -1.65405671     0.38470091
H      2.71503122     1.05301822    -0.46059819
      17
Molecule      15248 -1610.72707309   CC1C(CO)N1C=O
C      0.10990162     1.43425846     0.40188756
C     -0.11543156     0.00362370    -0.03309317
C      0.49063651    -0.62364352    -1.27283329
C      1.41276039     0.11949985    -2.20445899
O      2.33906256    -0.82943380    -2.71779922
N      0.92902572    -0.99040423     0.05767741
C      2.18423661    -0.86953944     0.61373369
O      2.41787725    -0.35763696     1.68468687
H      1.08551143     1.81861538     0.10073707
H     -0.66728327     2.07954416    -0.02027682
H      0.05961292     1.50053868     1.49182475
H     -1.09652669    -0.38325873     0.24252876
H     -0.09167870    -1.39450260    -1.77675402
H      0.81475077     0.57207227    -3.01125224
H      1.92932939     0.93086494    -1.67415537
H      2.92914232    -0.37628886    -3.32787381
H      2.95087283    -1.36367586    -0.01084670
      20
Molecule      15249 -1915.15136930   CCC1C(C)C1C=O
C      0.78846432    -0.36369455    -0.74132640
C      0.07195663    -1.71848888    -0.69386910
C     -1.38683698    -1.59521401    -0.29340271
C     -2.17629086    -2.68181361     0.36381030
C     -1.61477222    -4.04767113     0.70519594
C     -1.84186999    -1.41468238     1.16471162
C     -0.88025788    -1.43507202     2.28529224
O     -0.98719890    -0.74741097     3.27445655
H      1.82429060    -0.47751525    -1.07489616
H      0.28819850     0.32330818    -1.43246705
H      0.80184832     0.11248698     0.24452241
H      0.11459571    -2.18945065    -1.68464532
H      0.61155374    -2.39197033    -0.02158098
H     -1.95315944    -0.96816121    -0.97911429
H     -3.22410530    -2.72066812     0.07632825
H     -0.55553029    -4.02537435     0.96869540
H     -2.15505239    -4.48977522     1.54860617
H     -1.72444952    -4.72311474    -0.15017891
H     -2.65642660    -0.71903144     1.33788874
H     -0.02212691    -2.13407840     2.17989592
      19
Molecule      15250 -1800.36733723   CCC1C(C)N1C=O
C     -0.33862770     1.49855916    -0.31450233
C      0.00511930     0.02681889    -0.05011828
C      0.92034386    -0.56210530    -1.10396382
C      1.02786629    -2.04695501    -1.38800645
C      0.22270994    -3.10157730    -0.66402030
N      0.41051984    -1.14390871    -2.33344378
C     -0.86214791    -1.18181527    -2.84695424
O     -1.43412910    -2.18245636    -3.21583331
H      0.56763273     2.10969884    -0.38336410
H     -0.89115555     1.61881745    -1.25175384
H     -0.95547918     1.90541968     0.49203786
H      0.50979426    -0.05817032     0.92099117
H     -0.91509338    -0.56114146     0.02336747
H      1.83401274     0.01644288    -1.25130318
H      2.01090968    -2.39225131    -1.70889358
H     -0.73283462    -2.72190489    -0.29850294
H      0.00537527    -3.93446567    -1.33757298
H      0.79374612    -3.48408573     0.18825164
H     -1.28840472    -0.16617799    -2.96697162
      19
Molecule      15251 -1785.57882158   CCC1C(C=O)N1C
C      0.43626866    -0.26417594    -1.76336265
C      0.17126864    -0.54876683    -0.28031022
C     -1.28992504    -0.85014652    -0.01913779
C     -1.86663878    -2.26477250    -0.01607123
C     -0.99439692    -3.43790027    -0.26170361
O      0.13004571    -3.61129808     0.15855387
N     -1.80473653    -1.42482303     1.19381072
C     -0.92412101    -1.77274786     2.30742934
H      1.48137774     0.01385713    -1.92623255
H      0.22558921    -1.14567318    -2.37770318
H     -0.18894501     0.55644173    -2.13254425
H      0.79884041    -1.37591950     0.05599210
H      0.44608034     0.33067794     0.31705865
H     -1.96554842    -0.10997536    -0.45306481
H     -2.87581581    -2.40002659    -0.40149757
H     -1.47699269    -4.20919523    -0.90361347
H      0.01000716    -2.26539863     2.02429875
H     -0.70054824    -0.85180869     2.85481639
H     -1.47468341    -2.43774793     2.97948216
      18
Molecule      15252 -1728.29661970   CCC1C(O)C1C=O
C     -0.06179566     1.57176054    -0.27048924
C      0.01276819     0.10169417     0.16069373
C     -1.35376131    -0.55746013     0.12478532
C     -1.85786154    -1.24916059    -1.08800797
O     -0.99377880    -1.29904979    -2.18075147
C     -1.55424340    -2.08629981     0.16616962
C     -0.40523229    -3.01487390     0.18119436
O     -0.39255676    -4.05312996     0.80241669
H      0.92265500     2.04592238    -0.21466666
H     -0.42039788     1.65704173    -1.30083328
H     -0.74311570     2.14121540     0.37147010
H      0.70558552    -0.42873573    -0.49654661
H      0.41935655     0.03150499     1.17668886
H     -2.10950011    -0.02204550     0.69476542
H     -2.91309871    -1.14960439    -1.34070775
H     -1.18688222    -2.09412351    -2.68866422
H     -2.40510775    -2.45056032     0.73247318
H      0.46589985    -2.71181700    -0.43523178
      19
Molecule      15253 -1787.28376480   CCN1C(C)C1C=O
C      3.63716060    -0.15905133     0.54895755
C      2.18187710     0.18965779     0.24260653
N      1.76029999    -0.51579288    -0.97228472
C      1.14267758    -1.81637318    -0.92578342
C      0.84027538    -2.57813739     0.34486226
C      0.34533380    -0.58995461    -1.36436126
C     -0.77728917    -0.08570934    -0.53545829
O     -0.79965550     0.02268794     0.67155387
H      3.74933963    -1.22176440     0.78723664
H      4.27826864     0.06341071    -0.30870302
H      3.99142136     0.41610393     1.40986079
H      1.54184996    -0.00875491     1.10780313
H      2.09475787     1.26042602     0.02725500
H      1.44906229    -2.45544119    -1.75480695
H      0.35151596    -1.95877797     1.09685748
H      0.18251454    -3.42279028     0.11632569
H      1.76420734    -2.98677625     0.76837999
H      0.17737643    -0.45153224    -2.43147628
H     -1.66335479     0.20987391    -1.14177007
      17
Molecule      15254 -1595.33928589   CN1C(CO)C1C=O
C     -1.89379508     0.57840294    -0.86919135
N     -0.82048583    -0.38637847    -0.63850735
C      0.43467309    -0.31077668    -1.34693113
C      0.76814567     0.73814703    -2.38969620
O      0.27895067     0.35250619    -3.66850833
C      0.37258056    -0.01587733     0.14350348
C      0.62148137     1.35190082     0.67277391
O      0.26572568     2.39808391     0.17620038
H     -1.57385492     1.61639614    -0.99935388
H     -2.45277428     0.24901973    -1.75191941
H     -2.57602106     0.53899262    -0.01493397
H      0.83761869    -1.29152553    -1.60111746
H      0.41634128     1.72956550    -2.09114741
H      1.85697387     0.79359218    -2.49354495
H     -0.68003773     0.43023811    -3.65331673
H      0.70740926    -0.79793427     0.82286660
H      1.18577332     1.34918933     1.63193354
      18
Molecule      15255 -1722.78834158   COC1C(C)C1C=O
C      0.05735475     1.07189275     0.54040771
O     -0.11889667     0.03111400    -0.40475688
C     -1.32630702    -0.63465446    -0.27011369
C     -1.40112556    -2.01817770    -0.79760601
C     -0.22528620    -2.66953009    -1.49610777
C     -1.44632436    -1.80054532     0.72993980
C     -0.30314271    -2.16823147     1.58973808
O     -0.42269898    -2.62191821     2.70523048
H      1.01170087     1.55085353     0.31274292
H     -0.74638758     1.81858168     0.46739852
H      0.08164818     0.68417664     1.56835535
H     -2.20469826     0.00865344    -0.34645665
H     -2.36873571    -2.30004081    -1.20346814
H      0.72567272    -2.23635672    -1.18399799
H     -0.19996622    -3.74675669    -1.30542052
H     -0.31161558    -2.52212727    -2.57753113
H     -2.40735063    -1.93940209     1.21415344
H      0.70187823    -1.99498075     1.15205697
      16
Molecule      15256 -1532.58394643   COC1C(O)C1C=O
C      0.06214064     1.13099080    -0.51010542
O     -0.17988441     0.13005796     0.46903813
C     -1.36969641    -0.54688701     0.26513911
C     -1.42839952    -1.65672949    -0.73337644
O     -0.28365790    -1.87029531    -1.49352588
C     -1.42521717    -1.97974622     0.77651421
C     -0.21359145    -2.58591074     1.38390033
O     -0.26209708    -3.43740310     2.24067401
H      1.00021873     1.61724507    -0.23486042
H      0.15480234     0.69428943    -1.51074066
H     -0.74039793     1.88324818    -0.51642748
H     -2.27028707     0.05567520     0.39941378
H     -2.37438114    -1.82766537    -1.24706612
H     -0.21253299    -2.81113636    -1.68695653
H     -2.35644313    -2.32473631     1.21201099
H      0.74977454    -2.21033809     0.99216751
      16
Molecule      15257 -1539.86368378   OCC1C(O)C1C=O
O      0.01508514     1.35276809    -0.48758158
C      0.02237026     0.12691031     0.22377879
C     -1.35051468    -0.52266287     0.18929240
C     -1.81912545    -1.18150282    -1.05365669
O     -0.90499864    -1.17584479    -2.11162750
C     -1.55645989    -2.05120210     0.18262010
C     -0.42450219    -3.00509204     0.20476018
O     -0.44532843    -4.04566265     0.81979837
H     -0.12431909     1.12955465    -1.41499001
H      0.79226227    -0.54926596    -0.16363405
H      0.28922127     0.37086860     1.25653168
H     -2.10478014     0.02295635     0.74808478
H     -2.86182072    -1.06905651    -1.34651898
H     -1.07855590    -1.93215138    -2.68187393
H     -2.42711726    -2.41893998     0.71573513
H      0.45794826    -2.72356565    -0.40559768
      20
Molecule      15258 -1842.61001967   CC1C(CO)C1CO
C     -0.25262249     0.96964970    -1.87358982
C      0.02067964    -0.18676960    -0.93072326
C      1.40567007    -0.51446593    -0.40048449
C      2.63872334     0.27571581    -0.78038253
O      3.24391218    -0.22371603    -1.96626136
C      0.33710244     0.00203440     0.54269293
C      0.39124623     1.36206014     1.20340691
O     -0.88487591     1.77189652     1.67831846
H      0.35953449     1.84975405    -1.66238910
H     -0.06194704     0.68135983    -2.91404978
H     -1.30234162     1.28127518    -1.81874263
H     -0.59293939    -1.05730454    -1.14922943
H      1.62699550    -1.57512891    -0.30928735
H      2.42010966     1.34887490    -0.87206521
H      3.40225543     0.17384476    -0.00148542
H      2.57740545    -0.20065574    -2.66045976
H     -0.09095810    -0.74473944     1.20707222
H      1.03043754     1.32040046     2.09207998
H      0.82472553     2.11997865     0.53593554
H     -1.48691530     1.76410989     0.92721065
      24
Molecule      15259 -2219.77709605   CCC1C(C)C1CC
C      3.04554940     1.59843458    -0.08363212
C      2.31252622     0.28324225     0.20984589
C      1.96597500    -0.48196814    -1.05381772
C      2.90388393    -1.47910248    -1.71070179
C      4.27652597    -1.81100871    -1.16114156
C      1.61444711    -1.95582339    -1.06607569
C      1.57355476    -2.81486143     0.18406686
C      1.63590166    -4.31449922    -0.13275724
H      3.99598351     1.41561838    -0.59559154
H      2.44428371     2.24847972    -0.72907666
H      3.25917750     2.14980899     0.83768350
H      2.92293746    -0.32704697     0.88256699
H      1.38779864     0.50025335     0.76135540
H      1.39207959     0.12456717    -1.75297588
H      2.88631052    -1.46587234    -2.79820941
H      4.30671428    -1.82782569    -0.06903841
H      4.60963607    -2.79496615    -1.51054241
H      5.01894688    -1.07732516    -1.49541642
H      0.83123346    -2.22697456    -1.77255803
H      2.39082019    -2.55606171     0.86429509
H      0.64808467    -2.60016769     0.73523816
H      0.80877258    -4.61330158    -0.78640347
H      2.56875235    -4.57193392    -0.64497138
H      1.57410454    -4.91735957     0.77895228
      22
Molecule      15260 -2030.45937178   CCC1C(C)C1CO
C     -0.61010136     0.49150748    -2.55892300
C     -0.39401388    -0.70007721    -1.61807541
C     -1.67497796    -1.13713963    -0.93307853
C     -2.62248601    -2.17438080    -1.50429005
C     -2.40090459    -2.87314201    -2.83120739
C     -1.82502870    -2.48052280    -0.24990718
C     -0.70097308    -3.48239345    -0.21281939
O      0.23336113    -3.04962245     0.77320050
H      0.33071296     0.81183529    -3.01800308
H     -1.30928546     0.24087901    -3.36378672
H     -1.02519864     1.34966725    -2.01850475
H      0.04943342    -1.52727530    -2.18159261
H      0.34220670    -0.43757080    -0.84880056
H     -2.16446409    -0.31539770    -0.41342930
H     -3.67522908    -1.97581004    -1.31640238
H     -1.34503544    -3.03589540    -3.05903357
H     -2.89356535    -3.85204209    -2.84569005
H     -2.82257224    -2.28205508    -3.65187663
H     -2.38814414    -2.46786881     0.67984644
H     -1.10398330    -4.47628275     0.04120538
H     -0.21580237    -3.57577746    -1.19413983
H      0.91515281    -3.72389450     0.85161028
      22
Molecule      15261 -2027.69331004   CCC1C(C)C1OC
C      0.01343647     1.52986576     0.18131723
C      0.01741683     0.04917876    -0.21854429
C     -1.36556434    -0.56730640    -0.13134286
C     -1.60214705    -2.06455323     0.02808262
C     -0.45948456    -3.05519879     0.10692741
C     -1.89478096    -1.10458593     1.16734436
O     -1.03111338    -1.04938629     2.26162997
C     -1.40156968    -1.93361900     3.30025071
H      1.01133066     1.96947498     0.08432968
H     -0.66899851     2.11089137    -0.44942410
H     -0.30958731     1.64489976     1.22034346
H      0.39367952    -0.05691259    -1.24428767
H      0.71179131    -0.49250705     0.42816070
H     -2.10379797    -0.04940991    -0.74091268
H     -2.47987621    -2.44407852    -0.49004742
H      0.31185093    -2.72507457     0.80593002
H     -0.81822880    -4.03278262     0.44740314
H      0.01166505    -3.20118354    -0.87144304
H     -2.93815829    -0.91619131     1.42783873
H     -1.39157905    -2.98143094     2.96951064
H     -0.67672538    -1.80528053     4.10784482
H     -2.40668143    -1.70219623     3.68492540
      23
Molecule      15262 -2092.07640907   CCC1C(C)N1CC
C     -0.68422845     1.33381949     0.19395290
C      0.48662419     0.42809614    -0.20829161
C      0.97780721    -0.40404728     0.96201082
C      0.48346029    -1.78639461     1.26362267
C     -0.55987085    -2.50012771     0.42873597
N      1.86714720    -1.55918743     0.82833798
C      2.33054000    -2.00321130    -0.48222732
C      2.98296266    -3.38046464    -0.36713443
H     -0.40734862     1.98724720     1.02848700
H     -0.99650632     1.97119062    -0.63886977
H     -1.55039698     0.74361772     0.51061350
H      0.18894674    -0.20137320    -1.05105856
H      1.31672021     1.04855936    -0.57152941
H      1.23657421     0.21875312     1.82132003
H      0.42684615    -2.06484704     2.31669077
H     -0.57692018    -2.18665834    -0.61648704
H     -0.39833913    -3.58383328     0.44806849
H     -1.55562706    -2.31217960     0.84494006
H      1.54598039    -2.03665451    -1.25324903
H      3.07278403    -1.27292849    -0.82711102
H      3.39312931    -3.69771655    -1.33132522
H      3.79092029    -3.35925629     0.36942581
H      2.25561985    -4.13286982    -0.04524734
      23
Molecule      15263 -2089.98366499   CCC1C(CC)N1C
C      1.45827633     1.53086186    -0.64122682
C      0.45260681     0.46967132    -0.17499293
C      0.94118827    -0.30022084     1.03847691
C      0.43974720    -1.66028870     1.41169657
C     -0.61058520    -2.41404850     0.61633136
C     -0.55470260    -3.92857170     0.85709468
N      1.82773368    -1.46824235     0.97477018
C      2.28795188    -1.98846044    -0.30256129
H      2.39891182     1.07361911    -0.96414490
H      1.06084365     2.11045212    -1.48023575
H      1.69374234     2.23120802     0.16755742
H     -0.49214833     0.96046148     0.09401376
H      0.21567798    -0.20098968    -1.00536701
H      1.20308319     0.36623010     1.86326960
H      0.37492629    -1.88000317     2.47966311
H     -1.59713382    -2.03650014     0.91629916
H     -0.52464006    -2.20946428    -0.45427675
H     -1.35591534    -4.44422530     0.31860326
H      0.39922809    -4.34988063     0.52444069
H     -0.66346765    -4.16139052     1.92200145
H      1.56757631    -1.95052023    -1.13269790
H      3.17788438    -1.42857210    -0.60939092
H      2.58574902    -3.03395329    -0.16891875
      21
Molecule      15264 -1900.29445511   CCC1C(CO)N1C
C      0.78183854    -0.09118557    -0.44307635
C      0.13535040    -0.82511485     0.73883764
C     -1.33064465    -1.12348563     0.47992653
C     -1.83458822    -2.38014519    -0.16576617
C     -0.92745654    -3.50445639    -0.59829252
O     -1.66579423    -4.71570700    -0.47263532
N     -2.12774561    -2.08693572     1.23754468
C     -1.53864271    -2.89047024     2.29900457
H      1.82081797     0.17323841    -0.22427551
H      0.77404475    -0.71043952    -1.34614706
H      0.24376643     0.83460558    -0.67404979
H      0.70097994    -1.73447338     0.95689096
H      0.20769122    -0.19927119     1.63808623
H     -1.89197525    -0.21480236     0.25243469
H     -2.71415659    -2.30670345    -0.80575132
H     -0.62792260    -3.33015146    -1.64462047
H     -0.00803965    -3.54248445     0.00015042
H     -1.11718405    -5.43523120    -0.79927426
H     -0.47833183    -3.15302090     2.17531499
H     -1.63728848    -2.34633070     3.24407480
H     -2.10419278    -3.82297989     2.37743316
      22
Molecule      15265 -2033.55048343   CCC1C(O)C1CC
C     -0.01865404     1.55489625    -0.37130233
C      0.01520111     0.14067221     0.22114281
C     -1.34572544    -0.52754303     0.17779850
C     -1.80652329    -1.28063621    -1.04083065
O     -0.88642054    -1.36611011    -2.09511905
C     -1.53896891    -2.03498961     0.24796445
C     -0.38497422    -3.01235006     0.35633702
C     -0.80525309    -4.44759134     0.01348848
H      0.96272798     2.03545480    -0.30508448
H     -0.31087735     1.52361205    -1.42534471
H     -0.73730551     2.19130464     0.15760749
H      0.74478085    -0.45833156    -0.32891364
H      0.36199220     0.18373604     1.26179149
H     -2.12300315     0.05330813     0.67081377
H     -2.84114751    -1.15692810    -1.36096671
H     -1.00267949    -2.21955699    -2.52541121
H     -2.43011354    -2.35771542     0.78391219
H      0.42577883    -2.70439986    -0.31008659
H      0.02411070    -2.98801589     1.37437564
H     -1.60486329    -4.79653889     0.67627929
H     -1.18086903    -4.51784485    -1.01390707
H      0.03484783    -5.14261471     0.10933521
      20
Molecule      15266 -1846.85574873   CCC1C(O)C1CO
C     -0.37817166     1.48580641     0.18979729
C      0.14429364     0.07376413    -0.10325546
C      0.81635958    -0.53749817     1.10899857
C      0.03536384    -1.38054926     2.08339372
O     -1.29491034    -1.67577006     1.77785371
C      1.11665951    -2.02887198     1.24306199
C      0.68663515    -3.05015394     0.21080964
O     -0.14476174    -4.07927084     0.77744961
H      0.43215216     2.15495650     0.50052633
H     -0.85008993     1.92296733    -0.69566705
H     -1.12123836     1.46297194     0.99283278
H     -0.69657296    -0.55327406    -0.41091666
H      0.84984698     0.10680974    -0.94353657
H      1.57099844     0.10348469     1.56018332
H      0.22944985    -1.24674352     3.14752245
H     -1.33198498    -2.62858427     1.60834437
H      2.04005016    -2.27740033     1.76125052
H      0.07463130    -2.60211870    -0.57305192
H      1.56324998    -3.49787903    -0.27649171
H      0.35911523    -4.50652109     1.47837884
      20
Molecule      15267 -1839.88976612   CCC1C(O)C1OC
C      0.42784447     1.45980486     0.28431012
C     -0.22058066     0.15398032    -0.18939463
C      0.53163949    -0.46592764    -1.35060479
C      1.79364460    -1.28298198    -1.12358534
O      2.21051862    -1.56922162     0.17932134
C      0.52974692    -1.95320951    -1.61441547
O     -0.12409315    -2.75990864    -0.67340597
C      0.21582019    -4.13191207    -0.81125591
H      1.44584150     1.27319618     0.63848240
H      0.48224194     2.19425766    -0.52704972
H     -0.14265831     1.90979704     1.10301887
H     -0.27065918    -0.55420115     0.64168475
H     -1.25912905     0.33581717    -0.49221931
H      0.53771004     0.14225338    -2.25320197
H      2.63976590    -1.15344544    -1.79105842
H      1.51108281    -2.10587091     0.57536120
H      0.45133504    -2.31507849    -2.63970915
H     -0.08929833    -4.51725607    -1.79463690
H      1.29471951    -4.29763018    -0.69005303
H     -0.32550440    -4.67529744    -0.03346123
      21
Molecule      15268 -1903.00968859   CCN1C(C)C1CO
C     -1.04719798     2.12405320    -0.80251755
C     -0.94759507     0.81668230    -1.58729042
N     -1.67025560    -0.24160413    -0.88922737
C     -1.40907616    -1.65312024    -1.16589548
C     -0.40623347    -2.14185271    -2.19363123
C     -1.02549824    -1.04972255     0.15015754
C      0.41046437    -0.88878542     0.58359975
O      0.44816910     0.13349716     1.57594888
H     -0.55520072     2.93778134    -1.34513635
H     -2.09497850     2.39386292    -0.64271789
H     -0.56769538     2.01303375     0.17375727
H     -1.42121148     0.92898824    -2.57038542
H      0.11231450     0.58825688    -1.78049702
H     -2.32284789    -2.24914435    -1.17128276
H      0.53205849    -1.58484653    -2.19033726
H     -0.16914357    -3.19576419    -2.01188667
H     -0.82996920    -2.07220810    -3.20161883
H     -1.67471623    -1.23906840     1.00527153
H      0.75779858    -1.84851542     0.99958262
H      1.06911663    -0.64241234    -0.25870504
H      1.35536315     0.21784792     1.88460609
      19
Molecule      15269 -1711.76739277   CN1C(CO)C1CO
C     -0.73784751     0.96547711    -1.49240213
N     -0.21624190    -0.13828429    -0.69517865
C      1.17812735    -0.12871062    -0.26176192
C      2.14795817     0.97770351    -0.61975376
O      2.52573046     0.93037060    -1.99057904
C      0.07024584     0.02014887     0.73688859
C     -0.19791024     1.29102084     1.51448824
O     -1.53871247     1.34581018     1.98112424
H     -0.47003340     1.97628978    -1.15448950
H     -0.36854827     0.85679632    -2.51531101
H     -1.83117310     0.89457206    -1.51320328
H      1.64441703    -1.11557092    -0.32779729
H      1.71837343     1.97014587    -0.47286063
H      3.02773073     0.90629194     0.03964470
H      2.88925176     0.05579315    -2.16575242
H     -0.19759967    -0.86281698     1.31761929
H      0.42638897     1.29737776     2.41472394
H      0.05881280     2.19097116     0.94071681
H     -2.11757263     1.30299705     1.21303418
      20
Molecule      15270 -1840.22422867   COC1C(C)C1CO
C      0.02345667     1.11047690    -0.09150117
O     -0.16119778    -0.11864014     0.58647454
C     -1.37787156    -0.74166743     0.28309424
C     -1.44081437    -1.76494831    -0.83117494
C     -0.26202806    -2.00955469    -1.75030054
C     -1.45260952    -2.19902103     0.63264585
C     -0.25695485    -2.84309808     1.31309796
O     -0.01652908    -2.28647613     2.59650079
H      0.98886831     1.51212408     0.22442125
H      0.02652581     0.97441629    -1.18105121
H     -0.76594333     1.83097671     0.16845634
H     -2.24672315    -0.10716934     0.46306234
H     -2.40624211    -1.83677657    -1.32635847
H      0.68210824    -1.71851903    -1.28512460
H     -0.18807142    -3.06448852    -2.03557313
H     -0.36959789    -1.42644107    -2.67145682
H     -2.41016672    -2.53006140     1.02449153
H     -0.45236446    -3.90845627     1.47410990
H      0.63694833    -2.77232119     0.68072353
H      0.16684873    -1.35201956     2.44128639
      20
Molecule      15271 -1832.85601248   COC1C(C)C1OC
C      0.09537057     1.13966400     0.37844733
O     -0.12595028     0.03428754    -0.48098441
C     -1.35906550    -0.56922612    -0.28076863
C     -1.43960073    -2.05277634    -0.55351371
C     -0.20437601    -2.79565897    -1.01509837
C     -1.54258663    -1.52532295     0.87336225
O     -0.46542410    -1.66489177     1.74235461
C     -0.49661131    -2.87613325     2.47255717
H      1.07425026     1.55100763     0.12035274
H     -0.66647495     1.92064483     0.23110302
H      0.09301532     0.83254610     1.43060098
H     -2.21378367     0.05692626    -0.54724522
H     -2.37343225    -2.39319270    -0.99397526
H      0.67778135    -2.45334327    -0.47310210
H     -0.31564771    -3.87383735    -0.85861286
H     -0.02720084    -2.62895418    -2.08252101
H     -2.51836419    -1.55997777     1.36274146
H      0.37774494    -2.87883221     3.12771259
H     -1.40485103    -2.94928243     3.09001844
H     -0.45492148    -3.75233072     1.81156419
      18
Molecule      15272 -1653.23958460   COC1C(O)C1CO
C      0.16125873     1.03801270     0.21214547
O     -0.19481165    -0.07565338    -0.58963604
C     -1.42832922    -0.63544985    -0.26285889
C     -1.56652650    -2.06422783    -0.68661891
O     -0.44845107    -2.68790839    -1.26095469
C     -1.51417358    -1.73364719     0.79471621
C     -0.28804514    -2.19656508     1.56295619
O     -0.14188427    -3.60612947     1.53674769
H      1.13048585     1.39297484    -0.14443398
H     -0.57597337     1.84695148     0.11281822
H      0.24133703     0.76268464     1.27184070
H     -2.27268693     0.04510379    -0.37546709
H     -2.50010472    -2.40330640    -1.12541101
H      0.18569883    -1.98744605    -1.46467555
H     -2.45799866    -1.80267247     1.32824837
H      0.60871360    -1.69994808     1.16842987
H     -0.37805575    -1.91522184     2.61697342
H     -0.04197254    -3.83368631     0.60345690
      18
Molecule      15273 -1645.14910502   COC1C(O)C1OC
C     -0.01292807     0.93206853     0.17034316
O     -0.47984603    -0.16671655    -0.60136762
C      0.48365933    -0.66656116    -1.46490561
C      1.57832278    -1.55959427    -0.89095964
O      1.58671957    -1.81652586     0.47643119
C      0.46191529    -2.16823734    -1.70427554
O     -0.39367708    -2.95405671    -0.94074250
C     -1.75368741    -2.89894586    -1.35434088
H      0.83926509     0.63953693     0.79286513
H      0.27856260     1.77501251    -0.47351822
H     -0.84361939     1.24600076     0.80689260
H      0.73458512    -0.02228685    -2.31100384
H      2.57836171    -1.50783370    -1.31090743
H      0.79002508    -2.33672179     0.65295156
H      0.64898017    -2.53696544    -2.71340535
H     -2.14497390    -1.87940718    -1.28296146
H     -1.86391324    -3.26253242    -2.38563922
H     -2.31219717    -3.55790927    -0.68567235
      18
Molecule      15274 -1658.88716982   OCC1C(O)C1CO
O      0.03133449     1.15133184    -0.75074458
C     -0.00701237     0.16150386     0.26280245
C     -1.36380553    -0.51928040     0.32446216
C     -1.82650925    -1.29318318    -0.87706650
O     -0.90796026    -1.43016905    -1.92720217
C     -1.55328540    -2.03606701     0.41090498
C     -0.41525802    -3.03813634     0.42403746
O     -0.48631741    -3.94753159    -0.68850645
H     -0.09208877     0.67367624    -1.58044729
H      0.79751357    -0.57008305     0.11804967
H      0.19470641     0.67766698     1.20703183
H     -2.12993305     0.06430199     0.82653991
H     -2.85996254    -1.18453769    -1.20257279
H     -0.67567021    -2.36986105    -1.97526895
H     -2.43367731    -2.35709349     0.96242469
H      0.55925719    -2.56009264     0.32182598
H     -0.40590443    -3.59504018     1.37019146
H     -1.32718816    -4.41415761    -0.63249490
      15
Molecule      15275 -1574.87808464   C#CC1CC1CC#N
C     -0.03380612    -1.22322325     0.19201910
C     -0.02621947    -0.02089680     0.14305328
C     -0.01492739     1.41103034     0.07372404
C      0.64356882     2.22807555     1.17761110
C      1.28379212     2.17045826    -0.17596027
C      2.57736126     1.40218696    -0.38926884
C      3.75455727     2.18946103    -0.02053561
N      4.67673368     2.82214025     0.26996391
H     -0.05097511    -2.28387529     0.24140442
H     -0.89940766     1.84895798    -0.37919519
H      0.15485212     3.14528382     1.48421537
H      1.11013001     1.67158654     1.98259331
H      1.18608778     3.05498366    -0.79712407
H      2.56844682     0.47779725     0.19749227
H      2.67374561     1.10098986    -1.43895447
      14
Molecule      15276 -1442.01675978   C#CC1CN1CC#N
C     -0.15352094    -1.23341598     0.26343862
C     -0.08522803    -0.03441726     0.19265217
C     -0.02347614     1.39568037     0.06768201
C      0.72547533     2.20817587     1.08320261
N      1.23708154     2.09121120    -0.27366020
C      2.42380694     1.25866904    -0.45947207
C      3.63622426     2.04633629    -0.21912612
N      4.59947417     2.65059338    -0.01760518
H     -0.21937598    -2.29115348     0.33753200
H     -0.88929024     1.84666081    -0.41052357
H      0.35757977     3.18996038     1.36481892
H      1.22818747     1.65466630     1.87351816
H      2.44816099     0.37214003     0.19279053
H      2.43642991     0.89676724    -1.49333179
      14
Molecule      15277 -1448.93254164   C#CC1NC1CC#N
C     -0.10971372    -1.21963600     0.19463493
C     -0.04709928    -0.02005026     0.14672166
C      0.01951924     1.41236127     0.04776419
N      0.67719134     2.15024365     1.15290195
C      1.30992065     2.14399462    -0.16058286
C      2.62686678     1.39371089    -0.26671992
C      3.76347752     2.23735103     0.10073950
N      4.65122480     2.92198894     0.37998921
H     -0.16914017    -2.27869940     0.25121053
H     -0.85500418     1.87316103    -0.40676663
H      0.19319242     3.02739778     1.32419396
H      1.25362871     3.04683839    -0.76503721
H      2.59733524     0.51767814     0.38717735
H      2.77208677     1.03339609    -1.29170843
      13
Molecule      15278 -1384.50237940   C#CC1OC1CC#N
C     -0.08765570    -1.20284531     0.23864585
C     -0.01786178    -0.00573039     0.15572136
C      0.03715707     1.42582161     0.03240158
O      0.69232885     2.16288620     1.08208087
C      1.30579812     2.15211366    -0.19535244
C      2.62571343     1.41097756    -0.31965114
C      3.75641969     2.22242079     0.12904781
N      4.64584726     2.87418263     0.47296728
H     -0.15253974    -2.26023061     0.32175378
H     -0.87750819     1.89430584    -0.32869922
H      1.25531367     3.09892725    -0.73363794
H      2.58203371     0.48706433     0.26386440
H      2.78889364     1.13081020    -1.36727110
      16
Molecule      15279 -1656.59613275   C#CCC1CC1C#C
C      0.01550852    -1.14213447    -0.39115063
C      0.02269842     0.00711332    -0.03950467
C      0.05650568     1.40182073     0.38903075
C      1.42305333     2.03866139     0.18898537
C      1.80528008     2.63319441    -1.13131613
C      1.55685882     3.55254122     0.05912314
C      0.40301533     4.40233230     0.09062257
C     -0.56212159     5.12047134     0.12729240
H     -0.00236242    -2.15671001    -0.70327658
H     -0.69837596     1.97975188    -0.15662015
H     -0.22596834     1.46731268     1.44786341
H      2.21962637     1.55916289     0.74960712
H      2.82639330     2.53012374    -1.47996387
H      1.05679832     2.64144247    -1.91570788
H      2.44251589     3.98088188     0.51948023
H     -1.41097083     5.75753651     0.15507051
      15
Molecule      15280 -1574.25434023   C#CCC1CC1C#N
C      0.01582989    -1.13365674    -0.37924670
C      0.01307655     0.01896225    -0.04003030
C      0.03777364     1.41838064     0.37252245
C      1.41308312     2.04354117     0.18933285
C      1.82080071     2.62589554    -1.12605977
C      1.56628656     3.55476974     0.05545778
C      0.40662101     4.40105587     0.05457923
N     -0.53218483     5.07797859     0.05862075
H      0.00408813    -2.15199246    -0.67994941
H     -0.70662541     1.98872752    -0.19600543
H     -0.26294848     1.49871825     1.42488544
H      2.19694989     1.56784544     0.77015151
H      2.84756171     2.52344669    -1.45651380
H      1.08562750     2.63757213    -1.92273654
H      2.43369596     4.00042174     0.53013712
      15
Molecule      15281 -1530.82503739   C#CCC1NC1C#C
C      0.07055389    -1.18140606    -0.35637714
C      0.02851784    -0.02055522    -0.04849241
C      0.01071973     1.38686076     0.33418393
C      1.38046322     2.03272914     0.20832323
N      1.71780091     2.60568061    -1.09141515
C      1.54109691     3.51563876     0.06800966
C      0.42169448     4.41701680     0.04678461
C     -0.50618573     5.18145687     0.06602612
H      0.09203583    -2.20528786    -0.63626075
H     -0.69584247     1.94317252    -0.29011824
H     -0.33796919     1.48487307     1.37054603
H      2.16881849     1.52443921     0.76042045
H      2.70823385     2.49670834    -1.29281520
H      2.44213612     3.93313747     0.51291773
H     -1.32651095     5.85585655     0.06939084
      14
Molecule      15282 -1447.32172483   C#CCC1NC1C#N
C      0.06820980    -1.16984297    -0.32747969
C      0.01683740    -0.00290491    -0.04666905
C     -0.01005478     1.41262513     0.30322639
C      1.36947683     2.04293410     0.20643032
N      1.75562727     2.58651745    -1.08958852
C      1.55851687     3.51978848     0.03873094
C      0.43596346     4.42275345    -0.05340243
N     -0.46307809     5.14863701    -0.09172469
H      0.09578809    -2.20009310    -0.58329940
H     -0.69458495     1.95530720    -0.35750513
H     -0.39002058     1.53710013     1.32533960
H      2.13527224     1.54668734     0.79932606
H      2.74891925     2.46694973    -1.26848690
H      2.43270273     3.96003765     0.51077854
      14
Molecule      15283 -1467.18679210   C#CCC1OC1C#C
C      0.03082370    -1.14853997    -0.40901481
C      0.01555643    -0.00658407    -0.03645304
C      0.02568709     1.37794312     0.42171596
C      1.38911901     2.02681079     0.26231339
O      1.71298091     2.56013429    -1.01338375
C      1.54605508     3.48643528     0.07591203
C      0.42275880     4.38341163     0.02491108
C     -0.49720606     5.15703376     0.00431775
H      0.03319160    -2.15545489    -0.74583233
H     -0.71321920     1.97112406    -0.12670259
H     -0.25798383     1.41987080     1.48196118
H      2.20923287     1.49755034     0.74930685
H      2.47748437     3.93840220     0.41586344
H     -1.31106571     5.83921996    -0.02306695
      13
Molecule      15284 -1382.25464048   C#CCC1OC1C#N
C      0.03666032    -1.14453398    -0.36903681
C      0.00671408     0.00858346    -0.03496992
C      0.00020501     1.40740066     0.37676774
C      1.37796254     2.03491681     0.26815700
O      1.77273310     2.53759755    -1.00226965
C      1.57337552     3.48486060     0.04875884
C      0.44445359     4.38104800    -0.08546928
N     -0.44949374     5.10905593    -0.16826517
H      0.04964099    -2.16232401    -0.67220891
H     -0.70603703     1.98407486    -0.23033969
H     -0.33749061     1.48874829     1.41846061
H      2.16921455     1.51456877     0.80789862
H      2.47706357     3.96029017     0.42526381
      15
Molecule      15285 -1523.53714241   C#CCN1CC1C#C
C     -0.77655869     0.06827796    -0.88073663
C     -0.12238213     0.57259237    -0.00688773
C      0.71969284     1.13910001     1.04772465
N      1.70827270     2.16444370     0.66845982
C      1.96173111     2.45351601    -0.73166659
C      1.24987419     3.45832048     0.12501211
C     -0.14217969     3.75434794    -0.06734624
C     -1.30326587     4.05195840    -0.16902345
H     -1.37620229    -0.36319439    -1.64371386
H      0.08810744     1.56638099     1.83450938
H      1.28842711     0.32315120     1.50990084
H      3.00222793     2.62133956    -0.99688308
H      1.36129512     1.93984422    -1.47750226
H      1.82896972     4.29563645     0.50967380
H     -2.33038736     4.29637879    -0.28195629
      14
Molecule      15286 -1440.33754444   C#CCN1CC1C#N
C     -0.76147645     0.11088325    -0.90028957
C     -0.11308450     0.57748000    -0.00206539
C      0.71722802     1.11887532     1.07319893
N      1.66266973     2.19729138     0.72918804
C      2.00245508     2.45804866    -0.65526028
C      1.18628279     3.44698360     0.12457911
C     -0.20179645     3.67048692    -0.20159668
N     -1.31170259     3.91300832    -0.41898819
H     -1.36363705    -0.28432405    -1.68128579
H      0.08412096     1.48826288     1.88732828
H      1.32636437     0.30959865     1.49243471
H      3.04656588     2.68130358    -0.85456420
H      1.47844020     1.89897127    -1.42612276
H      1.67184335     4.33472059     0.52202449
      14
Molecule      15287 -1491.54670968   N#CCC1CC1C#N
N     -0.01880554    -1.05435954    -0.50031742
C     -0.00533817     0.03831142    -0.12577884
C      0.03521832     1.42231025     0.34785509
C      1.41616627     2.03490260     0.17353909
C      1.82501226     2.64134153    -1.13194717
C      1.57235191     3.54716412     0.06628464
C      0.40953698     4.38947273     0.08241898
N     -0.53808923     5.05342933     0.09835371
H     -0.71625425     2.00587315    -0.19479577
H     -0.26034929     1.44142508     1.40309023
H      2.19559992     1.54326685     0.74628803
H      2.85150264     2.53570933    -1.46121739
H      1.09173252     2.67067669    -1.92979991
H      2.43913211     3.98053026     0.55290644
      13
Molecule      15288 -1364.42082137   N#CCC1NC1C#N
N      0.05195067    -1.07891911    -0.54276306
C      0.01342181     0.02238262    -0.19663486
C     -0.00334977     1.41373096     0.25356380
C      1.38103473     2.03643766     0.17577276
N      1.75033405     2.63666175    -1.09802243
C      1.56642677     3.51887153     0.07050450
C      0.43827392     4.41928783     0.03340898
N     -0.47033408     5.13383740     0.03860440
H     -0.70007105     1.98712891    -0.36512978
H     -0.37333782     1.44838653     1.28458544
H      2.14790820     1.51123504     0.74096523
H      2.73948881     2.52185771    -1.30063192
H      2.44501834     3.93680252     0.55431481
      12
Molecule      15289 -1298.46769365   N#CCC1OC1C#N
N      0.00565598    -1.04905614    -0.58181272
C     -0.00410649     0.03928363    -0.19591882
C      0.00291514     1.41315918     0.30508855
C      1.38745962     2.03196997     0.22348328
O      1.77185432     2.59796700    -1.02002462
C      1.57916547     3.49111863     0.07916382
C      0.44527150     4.38734324     0.00043533
N     -0.45844041     5.10662338    -0.03873807
H     -0.70929677     2.01555333    -0.26673635
H     -0.33310937     1.41000628     1.34879451
H      2.17625291     1.47944705     0.73316670
H      2.48546569     3.94489168     0.47471128
      13
Molecule      15290 -1357.24587811   N#CCN1CC1C#N
N      0.08984269    -1.09394905    -0.51959860
C      0.06916115    -0.02313003    -0.08850537
C      0.02395398     1.34115375     0.44317180
N      1.32055257     1.99347418     0.24920912
C      1.54713718     2.65548631    -1.02318084
C      1.34304531     3.46425797     0.22532423
C      0.12448590     4.22323196     0.37039777
N     -0.85484753     4.82210065     0.51327936
H     -0.81490406     1.87412838    -0.03106867
H     -0.18514931     1.29906381     1.51730331
H      2.54697048     2.56228931    -1.43440397
H      0.73923320     2.66975023    -1.75173159
H      2.20038662     3.90308561     0.72677453
      16
Molecule      15291 -1631.75428789   O=CC1CC1CC#C
O     -0.17748866     0.13691764    -0.63674212
C     -0.05004368     1.21780555    -0.11596909
C      1.24125233     1.92473566     0.03235195
C      1.24904418     3.45187526     0.00383718
C      1.56970730     2.75171585     1.27671399
C      0.64100884     2.81881234     2.48490017
C      0.96854685     3.94298919     3.35653566
C      1.26062435     4.87081790     4.06198652
H     -0.93670766     1.76766530     0.27749111
H      2.07146369     1.40428115    -0.43264917
H      2.03893034     3.93448068    -0.55937568
H      0.28168057     3.94008661    -0.07157385
H      2.61966999     2.71516606     1.55068802
H     -0.40306084     2.90451074     2.16286449
H      0.70760335     1.88296825     3.05465108
H      1.50803560     5.68974830     4.69099723
      15
Molecule      15292 -1549.16588415   O=CC1CC1CC#N
O     -0.15836263     0.11990372    -0.60666294
C     -0.04130159     1.20950614    -0.10482381
C      1.24752244     1.92780273     0.03383737
C      1.24519058     3.45271107    -0.01543630
C      1.57274227     2.77005051     1.26665312
C      0.63931062     2.83844842     2.46955911
C      0.93810857     3.99792294     3.31216247
N      1.18844574     4.91489136     3.96871490
H     -0.93336163     1.76058145     0.27534237
H      2.08178422     1.40493080    -0.42061527
H      2.03356453     3.93674166    -0.57896946
H      0.27489436     3.93391834    -0.09704364
H      2.62193358     2.74451265     1.54359380
H     -0.40806082     2.90331963     2.15894399
H      0.73078260     1.93273309     3.08040379
      15
Molecule      15293 -1499.21424788   O=CC1CN1CC#C
O     -0.93297729     1.08730629    -0.55300036
C     -0.27747127     1.81860228     0.15022915
C      1.21011289     1.77563725     0.18460999
C      1.96487634     3.06838277     0.36622975
N      1.99857038     2.06099612     1.39340533
C      1.38343417     2.28376247     2.71386464
C      0.50424284     3.44239750     2.88449084
C     -0.18441548     4.41716175     3.03432829
H     -0.75389149     2.57304401     0.80826945
H      1.63161648     0.99657726    -0.44587681
H      2.88489887     3.21964027    -0.19195687
H      1.37175486     3.96440835     0.54208441
H      0.85344904     1.36614379     2.99271108
H      2.21665842     2.38428552     3.42042592
H     -0.80625534     5.26752944     3.17235187
      14
Molecule      15294 -1415.11229130   O=CC1CN1CC#N
O     -0.06528920     0.02634617    -0.67702233
C     -0.00763048     1.07450454    -0.08568023
C      1.26446212     1.81664910     0.13117625
C      1.22101413     3.32243150     0.08382102
N      1.51441271     2.64561533     1.32247624
C      0.52511735     2.69938611     2.39901238
C      0.86274612     3.78874916     3.32247817
N      1.10512302     4.65305058     4.04858875
H     -0.92532458     1.55809048     0.31753108
H      2.14244200     1.29465302    -0.23868029
H      2.04193781     3.85833262    -0.38247913
H      0.24062484     3.78494554    -0.03298405
H     -0.51123239     2.85796690     2.06524872
H      0.55191375     1.75225695     2.94887289
      15
Molecule      15295 -1506.79393476   O=CC1NC1CC#C
O     -0.24980777     0.26929760     0.73775122
C      0.32957018     0.68116664    -0.23561479
C      1.39473403     1.72172821    -0.18057789
N      2.30681357     1.76847196    -1.34381980
C      1.42251660     2.89651215    -1.12032355
C      0.34582180     3.16954453    -2.16325738
C      0.80976397     4.10278153    -3.18409508
C      1.21488638     4.88165060    -4.00441327
H      0.11280263     0.29940427    -1.25692151
H      1.78618719     1.89610839     0.81886504
H      3.25721280     1.96554283    -1.04438008
H      1.85117539     3.80146121    -0.69291169
H      0.04551709     2.22675461    -2.63183668
H     -0.54380839     3.57779467    -1.66655398
H      1.56248418     5.56327198    -4.74064782
      14
Molecule      15296 -1424.09069678   O=CC1NC1CC#N
O     -0.27077054     0.32276003     0.77521041
C      0.32381750     0.69928744    -0.20188687
C      1.40005369     1.73276016    -0.16056208
N      2.31709053     1.75126601    -1.31773087
C      1.44381862     2.89060438    -1.11839868
C      0.37346902     3.14149457    -2.17324981
C      0.86614018     4.02694881    -3.22870860
N      1.27182263     4.73607026    -4.04542342
H      0.11750402     0.28951758    -1.21466518
H      1.78556655     1.92535655     0.83774061
H      3.27044142     1.94393434    -1.02531213
H      1.87302868     3.80228694    -0.70719497
H      0.05949153     2.19654072    -2.62481705
H     -0.50999443     3.60017942    -1.71456943
      14
Molecule      15297 -1442.01989733   O=CC1OC1CC#C
O     -0.33336171     0.30529686     0.69808152
C      0.40344535     0.76597814    -0.13557850
C      1.11569577     2.06840998     0.03708147
O      2.28102777     2.26303715    -0.77609940
C      1.16316820     3.08785718    -1.04110797
C      0.46339088     2.93979986    -2.38477159
C      1.07549564     3.77950588    -3.40833461
C      1.59013755     4.48768231    -4.23067051
H      0.61912169     0.24405770    -1.09276782
H      1.18960601     2.40841944     1.06912782
H      1.28193106     4.12161138    -0.71386302
H      0.48311003     1.89145590    -2.69908792
H     -0.59222111     3.21598891    -2.26208764
H      2.04391142     5.10436106    -4.96662308
      13
Molecule      15298 -1358.44818625   O=CC1OC1CC#N
O     -0.42618049     0.39594908     0.73278079
C      0.34977112     0.79468708    -0.09571704
C      1.11654632     2.07104206     0.05755011
O      2.29837272     2.19874927    -0.74455767
C      1.22149845     3.06334618    -1.03963789
C      0.52862256     2.90083268    -2.38570027
C      1.19706650     3.67536319    -3.43138842
N      1.72645268     4.29963504    -4.24612284
H      0.56516300     0.23311849    -1.03044302
H      1.19122084     2.43322540     1.08173614
H      1.37663600     4.10011079    -0.73966073
H      0.50665792     1.84879532    -2.68206430
H     -0.51000015     3.24347542    -2.30685344
      15
Molecule      15299 -1514.38930937   O=CN1CC1CC#C
O     -0.16492848     0.58573966    -0.45349093
C      0.07141122     1.68798125    -0.02249693
N      1.27630102     2.06964765     0.54409862
C      2.57594395     1.67665282     0.05407367
C      2.16309221     3.12192898     0.08806124
C      1.88230701     3.86207603    -1.21293978
C      0.91595362     4.94394216    -1.05245302
C      0.12021695     5.83053474    -0.89618069
H     -0.67795317     2.49894106     0.02896446
H      3.27374730     1.29566023     0.79423282
H      2.60550391     1.17579021    -0.91103425
H      2.55641235     3.75180308     0.88353104
H      2.82933789     4.26741346    -1.59223972
H      1.52522072     3.14953206    -1.96736738
H     -0.58483591     6.61458707    -0.76914089
      14
Molecule      15300 -1430.96820056   O=CN1CC1CC#N
O     -0.11073946     0.53565970    -0.46085116
C      0.07980073     1.63889461    -0.01385934
N      1.27509897     2.05846639     0.55438019
C      2.58409460     1.69910276     0.06640682
C      2.13261242     3.13260290     0.09828366
C      1.84595924     3.85061638    -1.21418253
C      0.84985332     4.91291552    -1.06766712
N      0.06262843     5.74765731    -0.93375927
H     -0.70192711     2.41732415     0.05480627
H      3.29312911     1.34255760     0.80769014
H      2.62947676     1.19807282    -0.89803606
H      2.50808165     3.77986275     0.88791792
H      2.77429705     4.29284794    -1.59402902
H      1.49666597     3.13745565    -1.96938323
      15
Molecule      15301 -1505.51758050   N=COC1CC1C#C
N     -0.28785276     1.17121956    -0.03777414
C     -0.46797909    -0.04455631    -0.31451669
O     -0.97149274    -0.87588779     0.63257238
C     -0.99633776    -2.23420301     0.30904437
C     -2.12360132    -3.01744772     0.88060612
C     -2.07867966    -2.77288285    -0.62664071
C     -3.01300175    -1.88282372    -1.24518696
C     -3.78503356    -1.13407923    -1.78361232
H      0.07810577     1.66072076    -0.85181858
H     -0.26555351    -0.54547512    -1.26873312
H     -0.01385957    -2.69598568     0.24205511
H     -1.93581315    -4.02207427     1.24008833
H     -2.86164945    -2.45034778     1.43452904
H     -1.77568670    -3.61974107    -1.23615475
H     -4.47321357    -0.47174009    -2.24739247
      14
Molecule      15302 -1422.14290739   N=COC1CC1C#N
N     -0.20907734     1.16575748     0.00123553
C     -0.41590167    -0.03669187    -0.30135919
O     -0.98625112    -0.86294599     0.62003409
C     -1.00378468    -2.21902391     0.30818733
C     -2.13443775    -2.99656390     0.87573966
C     -2.07911935    -2.76836109    -0.63300388
C     -3.00886333    -1.87306467    -1.25647525
N     -3.74691552    -1.15349032    -1.78154859
H      0.19539130     1.66283397    -0.78942745
H     -0.19799779    -0.53384538    -1.25424461
H     -0.02342344    -2.68460611     0.23883759
H     -1.95681604    -4.00290414     1.23430829
H     -2.87581969    -2.42615765     1.42186958
H     -1.79101250    -3.61271604    -1.25049799
      16
Molecule      15303 -1631.66518155   O=CCC1CC1C#C
O     -0.46366637     0.16196176    -0.07654778
C     -0.01210843     1.27519133    -0.00145512
C      1.39836117     1.66635610    -0.39134982
C      1.41277625     2.85263353    -1.33418278
C      1.22369606     4.25502088    -0.82496531
C      2.58642137     3.82967562    -1.35066514
C      3.68824319     3.66843729    -0.44889068
C      4.61602912     3.52902897     0.30474999
H     -0.63201095     2.12190603     0.37498311
H      1.93967731     1.93164477     0.52722029
H      1.89493894     0.79513097    -0.82837499
H      0.99578785     2.64749337    -2.31620209
H      0.65222003     4.95749073    -1.42056786
H      1.14436040     4.40093648     0.24655715
H      2.85621429     4.21033551    -2.33121260
H      5.43773370     3.41169462     0.96683879
      15
Molecule      15304 -1548.80443869   O=CCC1CC1C#N
O     -0.42539503     0.15043997    -0.07663645
C      0.00121439     1.27091375     0.01501446
C      1.41384084     1.68871615    -0.34942884
C      1.41468608     2.85584215    -1.31717927
C      1.21232093     4.26553410    -0.84145148
C      2.57764996     3.84303026    -1.36267256
C      3.67108580     3.70535399    -0.44284383
N      4.54694407     3.58573083     0.30395770
H     -0.64018656     2.10326755     0.38650748
H      1.92558221     1.98084451     0.57786514
H      1.93931988     0.82316276    -0.76233979
H      1.00753068     2.62482143    -2.29734046
H      0.64385911     4.95419665    -1.45504167
H      1.13290505     4.43729750     0.22605509
H      2.86758409     4.20667322    -2.34226809
      15
Molecule      15305 -1506.18901563   O=CCC1NC1C#C
O     -0.52504795     0.25003189     0.04413047
C      0.00561354     1.33012015     0.08749023
C      1.41553895     1.61871613    -0.38681864
C      1.44769638     2.79408200    -1.34101471
N      1.24168396     4.12008197    -0.74941317
C      2.56283715     3.79790713    -1.33902154
C      3.68546130     3.70103800    -0.44795535
C      4.64311126     3.60728371     0.27288779
H     -0.52323625     2.22015812     0.49484690
H      2.02204246     1.86894547     0.49277690
H      1.82899572     0.71844486    -0.84998025
H      1.00006966     2.60539734    -2.31560850
H      0.72487570     4.72489775    -1.38225565
H      2.79312827     4.24184179    -2.30517102
H      5.48509868     3.53314638     0.91598667
      14
Molecule      15306 -1422.13976984   O=CCC1NC1C#N
O     -0.49778055     0.24903209     0.05064160
C      0.01505295     1.33543022     0.11208113
C      1.43342639     1.64267665    -0.33417215
C      1.45646906     2.78621172    -1.32665143
N      1.23719328     4.12955353    -0.78734721
C      2.55659949     3.80499660    -1.36231639
C      3.66758347     3.74789256    -0.44288640
N      4.57002492     3.68151795     0.27651973
H     -0.53365239     2.21603974     0.51298363
H      2.01015652     1.93048854     0.55377371
H      1.87689889     0.73993198    -0.76273694
H      1.02354692     2.55935592    -2.29958914
H      0.71610913     4.71472600    -1.43469010
H      2.81377628     4.21557471    -2.33476895
      14
Molecule      15307 -1442.45852645   O=CCC1OC1C#C
O     -0.53167021     0.27756762     0.07695862
C      0.03318584     1.33992254     0.09387262
C      1.42459802     1.58017455    -0.46473098
C      1.45615945     2.78230519    -1.38141337
O      1.24070936     4.05716645    -0.77794266
C      2.53793981     3.79457981    -1.34106441
C      3.64944690     3.69539854    -0.43508232
C      4.59849849     3.62094935     0.29899462
H     -0.43787658     2.24171700     0.54238927
H      2.09968118     1.76331618     0.38083873
H      1.75646157     0.67930968    -0.98892170
H      0.94651771     2.65561349    -2.33802278
H      2.73792392     4.34908077    -2.25723661
H      5.43464382     3.56060977     0.95169150
      13
Molecule      15308 -1356.98671670   O=CCC1OC1C#N
O     -0.50313438     0.26818435     0.08229939
C      0.03035358     1.34489169     0.11151267
C      1.44292551     1.61102807    -0.38841187
C      1.47087740     2.76022208    -1.36944519
O      1.22069153     4.06654213    -0.84770103
C      2.52344178     3.80245712    -1.36900331
C      3.60972782     3.76334215    -0.41398296
N      4.49018577     3.72753500     0.33386500
H     -0.48356507     2.24006574     0.52406916
H      2.06618264     1.85981300     0.47971387
H      1.83171413     0.69916272    -0.85026856
H      0.99104169     2.57305123    -2.33076934
H      2.76182987     4.31230629    -2.30027200
      15
Molecule      15309 -1500.81188699   O=CCN1CC1C#C
O     -0.52650111     0.57222866     0.75873688
C     -0.08666801     1.17418912    -0.18493522
C      1.34845242     1.66747208    -0.28271698
N      1.41215049     2.82590675    -1.16186639
C      1.41423690     4.14057729    -0.53964031
C      2.65843964     3.61360304    -1.19301300
C      3.79684442     3.25021430    -0.39473128
C      4.76844756     2.93194740     0.23887690
H     -0.70319026     1.40255584    -1.08236384
H      1.74544509     1.82755035     0.72932114
H      1.93680220     0.85744779    -0.73685208
H      0.83051206     4.90793536    -1.04007903
H      1.42234135     4.19448806     0.54721936
H      2.90341501     3.97879198    -2.18780591
H      5.62422487     2.66002345     0.80618242
      14
Molecule      15310 -1416.66035716   O=CCN1CC1C#N
O     -0.49845684     0.57555240     0.77549759
C     -0.06830524     1.16927421    -0.17630268
C      1.36728240     1.66425587    -0.28475582
N      1.41933947     2.82709731    -1.16331812
C      1.40901403     4.14152957    -0.54676979
C      2.65201070     3.62121712    -1.20847064
C      3.78683104     3.27059357    -0.38842959
N      4.70684767     2.97200157     0.24576367
H     -0.68967628     1.38809925    -1.07233875
H      1.77139819     1.82774481     0.72418536
H      1.95373746     0.85819146    -0.74691120
H      0.82568190     4.90528222    -1.05193204
H      1.42347236     4.20233204     0.53967047
H      2.91999664     3.98132624    -2.19777510
      15
Molecule      15311 -1527.13339918   O=CNC1CC1C#C
O     -0.04689623     0.08038612    -0.66760559
C      0.01748235     1.19620633    -0.19778951
N      1.17058836     1.82831200     0.14961966
C      2.44379469     1.18853775     0.05628679
C      3.46055826     1.64408341    -0.95036303
C      3.66305238     1.96531756     0.52870894
C      3.49223783     3.30698712     1.00059821
C      3.30163167     4.42475314     1.40576525
H     -0.87150650     1.82590833     0.00428993
H      1.12832937     2.73419123     0.59503338
H      2.40307972     0.13088528     0.28995568
H      4.11669467     0.90457848    -1.39476462
H      3.18574960     2.47129339    -1.59357482
H      4.41639497     1.38579592     1.05294055
H      3.17210212     5.41851837     1.75732293
      14
Molecule      15312 -1443.71166286   O=CNC1CC1C#N
O     -0.05404808    -0.01585700    -0.37883566
C      0.00625835     1.16978004    -0.13827084
N      1.16573366     1.87428464     0.00680885
C      2.43683578     1.22680736    -0.03030734
C      3.51393048     1.67002930    -0.97224999
C      3.65493681     1.95485178     0.52333093
C      3.47732496     3.30057377     0.98545653
N      3.26951246     4.38216589     1.34247366
H     -0.88318140     1.81523566    -0.00992973
H      1.11893007     2.84440392     0.28399581
H      2.35454793     0.16918967     0.18857646
H      4.17835754     0.92487103    -1.39368892
H      3.30508034     2.52029863    -1.61068193
H      4.37012708     1.36946436     1.08981410
      14
Molecule      15313 -1455.46366020   O=COC1CC1C#C
O      0.37085296     0.10011027    -0.27141238
C      0.49060087     1.27682958    -0.41738362
O      0.93872615     2.08421192     0.57851903
C      0.97300957     3.46074575     0.30523906
C      2.11196298     4.21213044     0.89848525
C      2.05728768     4.01842960    -0.61431845
C      2.97130780     3.13078494    -1.26627315
C      3.71928365     2.37583494    -1.82924874
H      0.25295711     1.83125257    -1.34270193
H     -0.00725752     3.92725580     0.26416214
H      1.93342863     5.20555982     1.29204863
H      2.84587590     3.62052199     1.43189181
H      1.76065844     4.88663439    -1.19595409
H      4.38628149     1.70948833    -2.31810610
      13
Molecule      15314 -1371.27447979   O=COC1CC1C#N
O      0.24878982     0.09314308    -0.20905265
C      0.38915054     1.26160154    -0.38006261
O      0.96766176     2.06224820     0.55986268
C      0.98501319     3.43654339     0.29462450
C      2.12101543     4.19166674     0.88309941
C      2.05644526     4.01175351    -0.63077357
C      2.97787546     3.12963994    -1.28555851
N      3.70779681     2.41687677    -1.83051008
H      0.07774117     1.81843320    -1.28223820
H      0.00344953     3.89998711     0.25160280
H      1.94511437     5.18579507     1.27496356
H      2.86353541     3.60331479     1.40818858
H      1.76679941     4.87462532    -1.22122962
      15
Molecule      15315 -1481.82721552   N=COC1CC1C=O
N     -0.22040495     1.19185915    -0.02611143
C     -0.27673362    -0.04718585    -0.24163495
O     -1.00783118    -0.83460975     0.58801832
C     -1.01103701    -2.20442885     0.29159405
C     -2.13723273    -2.98357991     0.84356329
C     -2.05430299    -2.77091463    -0.67121514
C     -3.05162090    -1.87235848    -1.30297378
O     -3.48039614    -2.02763523    -2.41998794
H      0.36325381     1.64333829    -0.72722275
H      0.21164660    -0.60277605    -1.05241524
H     -0.02263447    -2.65636541     0.25482593
H     -1.95711415    -3.98056134     1.22614628
H     -2.90156983    -2.41756337     1.36570502
H     -1.74849926    -3.60653550    -1.29104248
H     -3.39188771    -1.03076796    -0.66193371
      16
Molecule      15316 -1606.50330686   O=CCC1CC1C=O
O     -0.55795506     0.88492516     0.89414933
C     -0.07724442     1.15427180    -0.17444060
C      1.34559259     1.63838126    -0.38505467
C      1.37316555     2.88586338    -1.25261139
C      1.31077542     4.25337838    -0.65955735
C      2.59245215     3.80209648    -1.35371484
C      3.80437455     3.57197024    -0.53384231
O      4.93029654     3.76003825    -0.92332642
H     -0.67191712     1.05680910    -1.11340462
H      1.79798960     1.79317695     0.59691393
H      1.89591751     0.82800009    -0.88571030
H      0.86386944     2.76041250    -2.20527761
H      0.72814773     5.02603056    -1.14708285
H      1.34677791     4.33297885     0.42302388
H      2.80793256     4.21271069    -2.33414720
H      3.61048508     3.21998198     0.50540500
      15
Molecule      15317 -1488.47693336   O=CCC1CN1C=O
O      0.35882514    -0.09610548    -0.56686552
C      0.22200962     1.07639293    -0.33877267
C      1.36508842     2.05059102    -0.11634102
C      1.31205474     3.21217714    -1.09245993
C      2.56497682     3.95369632    -1.46717375
N      1.89775587     3.09577033    -2.41751857
C      2.47509726     1.96624713    -2.98073926
O      3.62336560     1.89663605    -3.34236806
H     -0.79137353     1.53781635    -0.27973899
H      1.26517488     2.45289887     0.90195101
H      2.31290600     1.50961268    -0.18605256
H      0.38125250     3.77846401    -1.07109170
H      2.52094334     5.02039582    -1.66773157
H      3.50870152     3.59497082    -1.06355274
H      1.73890269     1.15460773    -3.12597160
      15
Molecule      15318 -1481.47706523   O=CCC1NC1C=O
O     -0.33616789     0.05862016    -0.20962998
C      0.00166036     1.20423475    -0.06500060
C      1.42037737     1.71367524    -0.24323720
C      1.45856653     2.85990649    -1.23832257
N      1.09175435     4.18408210    -0.75388756
C      2.47641279     3.96799750    -1.21972513
C      3.53899201     4.06540276    -0.17792127
O      4.69467947     4.29285764    -0.43047940
H     -0.73143717     1.99360667     0.21539611
H      1.76731128     2.06556647     0.73494794
H      2.05645669     0.88521385    -0.56707396
H      1.13164479     2.58404503    -2.24040200
H      0.56424822     4.70817053    -1.44596299
H      2.78073386     4.35409429    -2.18949937
H      3.17943396     3.92418489     0.86423651
      14
Molecule      15319 -1416.68671256   O=CCC1OC1C=O
O     -0.39222627     0.36046997     0.29145130
C      0.08837751     1.45820373     0.18768534
C      1.50987275     1.73063935    -0.27595400
C      1.52844790     2.74525695    -1.39613677
O      1.21875173     4.08665266    -1.05581963
C      2.54245489     3.83418117    -1.51702089
C      3.66467131     3.96685645    -0.53549135
O      3.53918420     3.92105659     0.66224045
H     -0.48999988     2.37314360     0.44211660
H      2.06502886     2.13715753     0.57737337
H      1.96373586     0.78753282    -0.59337285
H      1.08767793     2.41267223    -2.33798425
H      2.76278032     4.20643108    -2.51817896
H      4.66090727     4.09731358    -1.01234775
      15
Molecule      15320 -1475.23397353   O=CCN1CC1C=O
O     -0.63854997     0.58005716     0.77410558
C     -0.15664369     1.15997031    -0.16145260
C      1.29606621     1.61945040    -0.21501132
N      1.40747078     2.75912245    -1.11722980
C      1.52619057     4.08363870    -0.56079296
C      2.68281126     3.46415026    -1.30245297
C      3.90073376     3.11825651    -0.52087690
O      5.01954741     3.23696022    -0.95364230
H     -0.73434865     1.39625950    -1.08181342
H      1.64050533     1.78913787     0.81433916
H      1.87945818     0.78476983    -0.62834109
H      0.95731621     4.87253547    -1.04430570
H      1.62668670     4.18088421     0.52052157
H      2.88863067     3.77213961    -2.32408678
H      3.71727551     2.74987313     0.51272810
      15
Molecule      15321 -1501.32581725   O=CNC1CC1C=O
O      0.25966778     0.79443985     1.29195088
C      0.14651673     1.46553855     0.29256539
N      1.17489569     1.76766076    -0.55593801
C      2.47354970     1.18359507    -0.40505567
C      3.64587004     1.90954398    -0.96270795
C      3.49671970     1.79348696     0.55092446
C      3.18045550     3.02009549     1.32008809
O      3.64293022     3.27604538     2.40326096
H     -0.80825391     1.92033090    -0.03852821
H      0.95384173     2.22555612    -1.42676037
H      2.48444123     0.09745385    -0.43110674
H      4.43946829     1.34523352    -1.43699601
H      3.46847079     2.89102058    -1.39284555
H      4.14375865     1.09702920     1.07115146
H      2.47934803     3.71853902     0.81074699
      14
Molecule      15322 -1431.05354185   O=COC1CC1C=O
O      0.12661709     0.06552317    -0.15751580
C      0.18449751     1.25020848    -0.26717390
O      1.04953407     2.00095751     0.45928519
C      1.02279198     3.39276790     0.23565601
C      2.12466639     4.16552555     0.84397920
C      2.06559223     4.02269896    -0.68007336
C      3.09286359     3.17593844    -1.33911282
O      3.53634878     3.39866942    -2.43783064
H     -0.44569574     1.85588384    -0.94502956
H      0.02360400     3.81819606     0.20997679
H      1.91746090     5.13829222     1.27251347
H      2.89341692     3.59064018     1.34973812
H      1.75075031     4.87956914    -1.26532573
H      3.44103761     2.30997313    -0.73584805
      16
Molecule      15323 -1663.53073989   CC#CC1CC1C#C
C      0.10661953     1.51167039    -0.01938709
C      0.06260058     0.05709349    -0.02483209
C      0.01806613    -1.14666270    -0.02496565
C     -0.01993893    -2.57819507    -0.04225610
C     -0.39488447    -3.36205976     1.19547755
C     -1.35806617    -3.34028197     0.02808279
C     -2.60220978    -2.63863889     0.11656753
C     -3.65745404    -2.06514923     0.17821928
H      0.89582244     1.88813310     0.64122983
H      0.29691061     1.90832941    -1.02293348
H     -0.84391962     1.93262414     0.32665701
H      0.71370935    -3.04980153    -0.69034642
H      0.13613892    -4.28605607     1.39426955
H     -0.67468969    -2.78992938     2.07113433
H     -1.38710000    -4.24157174    -0.57743532
H     -4.58544248    -1.55294161     0.23473429
      15
Molecule      15324 -1581.31884183   CC#CC1CC1C#N
C      0.05369259     1.49757607     0.02700526
C      0.05984124     0.04321769     0.06177288
C      0.05397516    -1.16068514     0.09015913
C      0.04249369    -2.59266019     0.11334137
C     -0.54474115    -3.34362462     1.28422398
C     -1.27834065    -3.36878946    -0.04009424
C     -2.51609783    -2.65900215    -0.18991774
N     -3.52013163    -2.09948681    -0.31950385
H      0.65121218     1.87552321    -0.80967750
H     -0.96552160     1.88035418    -0.09258482
H      0.46467990     1.92228480     0.94942758
H      0.88020207    -3.07474405    -0.38276185
H     -0.06422110    -4.26255373     1.59867546
H     -0.98256961    -2.75190368     2.07810034
H     -1.22173529    -4.28438697    -0.61877487
      15
Molecule      15325 -1535.75788932   CC#CC1NC1C#C
C      0.15031755     1.52080675     0.01592398
C      0.08675525     0.06754719     0.01447539
C      0.02422202    -1.13470814     0.02687206
C     -0.02970344    -2.56768682     0.00138904
N     -0.49246599    -3.27084205     1.21451999
C     -1.33193196    -3.33487224     0.00223614
C     -2.60997681    -2.68346828     0.03329710
C     -3.69115039    -2.15908173     0.02082562
H      1.18588738     1.87469470    -0.03606173
H     -0.38963138     1.94386011    -0.83839686
H     -0.29616082     1.93203580     0.92784012
H      0.76642933    -3.04377944    -0.56905264
H      0.01830953    -4.14474262     1.31743497
H     -1.31378456    -4.26203678    -0.56791776
H     -4.64215706    -1.68700985     0.02290927
      14
Molecule      15326 -1452.48236271   CC#CC1NC1C#N
C      0.07726364     1.50373725     0.03221834
C      0.05678165     0.05003100     0.05850527
C      0.02650307    -1.15289529     0.08988430
C     -0.00502860    -2.58588863     0.09307784
N     -0.61219454    -3.26660383     1.25138887
C     -1.29042462    -3.36573880    -0.04920485
C     -2.56383064    -2.70041443    -0.17642625
N     -3.58799212    -2.18424302    -0.31855214
H      0.81258288     1.87559579    -0.68934862
H     -0.90226944     1.90383770    -0.25010875
H      0.33592044     1.91258660     1.01486029
H      0.85333087    -3.07053502    -0.36928998
H     -0.12324753    -4.13734076     1.44490451
H     -1.22896307    -4.29976022    -0.60181457
      14
Molecule      15327 -1472.47418688   CC#CC1OC1C#C
C      0.15532740     1.52037655     0.02131231
C      0.08037066     0.06827888     0.01051369
C      0.00589008    -1.13350966     0.01088295
C     -0.04017797    -2.56678919    -0.01350908
O     -0.49885889    -3.25313413     1.15948225
C     -1.32010108    -3.33160297    -0.00985331
C     -2.60218318    -2.68518234     0.02046656
C     -3.69235475    -2.17985787     0.01845048
H      1.19197784     1.86612324    -0.05323164
H     -0.40311993     1.95189353    -0.81651796
H     -0.26681933     1.92617438     0.94698585
H      0.80546821    -3.05475072    -0.49923703
H     -1.30719540    -4.30812347    -0.49469190
H     -4.65140151    -1.72362851     0.02554886
      13
Molecule      15328 -1387.94740639   CC#CC1OC1C#N
C      0.07708811     1.49867084     0.03211178
C      0.04289064     0.04588159     0.05399438
C      0.00073765    -1.15712169     0.07795616
C     -0.02813666    -2.58889182     0.09023766
O     -0.62990784    -3.24818958     1.21658475
C     -1.29460728    -3.36318732    -0.03456743
C     -2.56763095    -2.68957783    -0.17096546
N     -3.59514539    -2.17968710    -0.30966067
H      0.87964827     1.86348572    -0.61750170
H     -0.86935285     1.90779707    -0.33629173
H      0.24942818     1.90048096     1.03624291
H      0.86678864    -3.09091948    -0.27647926
H     -1.25827826    -4.34953711    -0.49443433
      16
Molecule      15329 -1640.67621752   CC#CC1CC1C=O
C      0.11907100     1.53447134     0.05210325
C      0.07392865     0.07974651     0.06986020
C      0.03195521    -1.12433912     0.08259676
C      0.02055103    -2.56052458     0.08900118
C     -0.55858755    -3.32706500     1.24444086
C     -1.28688038    -3.35842108    -0.08522911
C     -2.57509311    -2.63656187    -0.20628308
O     -3.50091050    -3.01332898    -0.88166441
H      0.97375791     1.89428838    -0.53116321
H     -0.78763143     1.95538478    -0.39630944
H      0.21198198     1.94488820     1.06368255
H      0.86865519    -3.02401920    -0.40721369
H     -0.06464906    -4.23774430     1.56187970
H     -1.00968034    -2.74765982     2.04252796
H     -1.22400258    -4.26304175    -0.67933308
H     -2.63461558    -1.69992989     0.39100489
      15
Molecule      15330 -1521.38980501   CC#CC1CN1C=O
C     -0.36543931     1.26313760    -0.07846384
C     -0.16883850    -0.17542244     0.01220471
C     -0.01221196    -1.36700785     0.09634229
C      0.19358139    -2.78762735     0.16744079
C     -0.53154249    -3.61774092     1.20630486
N     -0.88642894    -3.71362287    -0.18519154
C     -2.12143958    -3.32565625    -0.68883974
O     -3.18076993    -3.58249622    -0.17479828
H      0.40164601     1.72753083    -0.70739506
H     -1.34188892     1.49902022    -0.51504270
H     -0.31925980     1.73453018     0.90921993
H      1.17808244    -3.13125134    -0.14318271
H     -0.02841374    -4.47985979     1.63482714
H     -1.22987982    -3.10260079     1.85940587
H     -2.02091626    -2.81350659    -1.66316261
      15
Molecule      15331 -1513.44992770   CC#CC1NC1C=O
C      0.09334224     1.50938540    -0.10313816
C      0.03839795     0.05686000    -0.04198257
C     -0.01198650    -1.14475543     0.01910026
C     -0.04573334    -2.58170810     0.04798203
N     -0.34350858    -3.24914423     1.32072509
C     -1.32106139    -3.37744151     0.22724688
C     -2.61947834    -2.67871218     0.44845308
O     -3.64935817    -3.00691306    -0.08431627
H      0.91076774     1.84670525    -0.74956782
H     -0.83890454     1.92647776    -0.49928826
H      0.25586673     1.93985965     0.89091493
H      0.67698084    -3.06434958    -0.60810295
H      0.19696079    -4.10607130     1.40502474
H     -1.39574619    -4.30933134    -0.32753620
H     -2.55625942    -1.82357545     1.15299542
      14
Molecule      15332 -1449.20739079   CC#CC1OC1C=O
C      0.07692140     1.50680179    -0.09737601
C      0.01685420     0.05513386    -0.03573496
C     -0.04040210    -1.14648422     0.02289733
C     -0.05780213    -2.58301281     0.06101633
O     -0.35728511    -3.22829310     1.29950335
C     -1.30413940    -3.38429129     0.24286537
C     -2.61453751    -2.69159261     0.44088383
O     -3.63826981    -3.06168226    -0.07382652
H      0.86617419     1.83916159    -0.77997102
H     -0.87075570     1.92930257    -0.44793129
H      0.28857041     1.93159823     0.88973668
H      0.73148017    -3.07430104    -0.50829949
H     -1.35888953    -4.37016634    -0.21661091
H     -2.55978408    -1.80747040     1.10914632
      15
Molecule      15333 -1481.17397816   CN=CN1CC1C#N
C     -0.24310939     1.04813179     0.54637511
N     -0.10354265    -0.34519483     0.17304280
C     -1.11676679    -0.93438975    -0.29440688
N     -1.05339505    -2.25054253    -0.78315812
C     -0.20103065    -3.21703943    -0.13798742
C     -1.70043829    -3.35335018    -0.06118817
C     -2.36492321    -3.10607439     1.19590725
N     -2.92759752    -2.90825300     2.18673351
H      0.45600383     1.65423475    -0.04083839
H     -1.25864682     1.44875159     0.40450701
H      0.03658288     1.16903858     1.59852322
H     -2.10626054    -0.47883754    -0.42586606
H      0.34287428    -3.88920947    -0.79421821
H      0.32039900    -2.89426996     0.75807796
H     -2.20407709    -4.07894155    -0.69340711
      18
Molecule      15334 -1756.83700537   CC#CC1CC1CO
C      0.10859581     1.52361907     0.09779088
C      0.04839885     0.06890799     0.07794786
C      0.00197082    -1.13579369     0.06700319
C     -0.02470552    -2.57139578     0.03871760
C     -0.55044021    -3.36630165     1.22592905
C     -1.33248406    -3.34960698    -0.05353493
C     -2.64961399    -2.62682103    -0.12898763
O     -3.65451428    -3.49598079     0.38019254
H      1.09949139     1.88203259    -0.20314824
H     -0.62329983     1.96752194    -0.58669200
H     -0.09298202     1.91931511     1.09972734
H      0.80967987    -3.02301908    -0.49094147
H     -0.01738243    -4.26835361     1.50385808
H     -0.94418697    -2.79572948     2.05941720
H     -1.28966651    -4.25028226    -0.65904807
H     -2.59032432    -1.69380577     0.45013345
H     -2.85960325    -2.34838978    -1.17412687
H     -4.50443682    -3.05830636     0.27490548
      17
Molecule      15335 -1633.51194191   CC#CC1NC1CO
C      0.15050416     1.51537957     0.14558168
C      0.05259612     0.06393943     0.10439019
C     -0.03521088    -1.13728328     0.08043944
C     -0.09972807    -2.57231566     0.01882013
N     -0.78860454    -3.29225076     1.12219428
C     -1.36584587    -3.33208526    -0.22968695
C     -2.71330463    -2.65896625    -0.34262743
O     -3.70658292    -3.39883950     0.34780901
H      1.19176206     1.84555552     0.06168455
H     -0.41178541     1.97792174    -0.67317262
H     -0.24751506     1.91079523     1.08657097
H      0.80163660    -3.04198438    -0.37113316
H     -0.28758903    -4.15378874     1.32294954
H     -1.26528231    -4.26149127    -0.78764525
H     -2.63772274    -1.62986137     0.03374448
H     -3.02997957    -2.61382787    -1.38978858
H     -3.39766750    -3.46408891     1.25932043
      16
Molecule      15336 -1570.16548853   CC#CC1OC1CO
C      0.15798435     1.50405230     0.15587872
C      0.04191122     0.05491292     0.10277577
C     -0.06260319    -1.14466455     0.06468363
C     -0.12592943    -2.58001402     0.00401558
O     -0.78636355    -3.27667064     1.07938981
C     -1.38100502    -3.33040019    -0.22195773
C     -2.72843505    -2.66317023    -0.33466448
O     -3.72334031    -3.41815615     0.33690219
H      1.20138069     1.82188475     0.05586937
H     -0.41541307     1.97982840    -0.64716864
H     -0.21825778     1.89229966     1.10857943
H      0.79661679    -3.06419819    -0.31687210
H     -1.30280694    -4.30727180    -0.70214249
H     -2.66117814    -1.63701599     0.05058000
H     -3.03437639    -2.61382445    -1.38527435
H     -3.44438882    -3.48516593     1.25722735
      20
Molecule      15337 -1946.66614986   CCC1CC1C#CC
C     -0.07989641     1.55666176    -0.34612272
C     -0.05021570     0.13830315     0.23455656
C     -1.40256215    -0.53874550     0.18699994
C     -1.87072775    -1.24444903    -1.05377683
C     -1.53401633    -2.05852885     0.18967650
C     -0.37961300    -2.91082505     0.21515011
C      0.58119118    -3.63836848     0.25029856
C      1.73866910    -4.52094381     0.28911163
H      0.90821575     2.02483503    -0.29692649
H     -0.39689243     1.54700261    -1.39431213
H     -0.77872948     2.19691055     0.20383972
H      0.67748628    -0.47430945    -0.30878040
H      0.30056150     0.17263946     1.27408663
H     -2.17722216    -0.02884911     0.75574789
H     -2.91339133    -1.17726072    -1.34409528
H     -1.17456872    -1.31841098    -1.88235252
H     -2.38951406    -2.44582657     0.73664828
H      1.46129561    -5.52163855     0.63942026
H      2.18978895    -4.63455586    -0.70326185
H      2.51446976    -4.14006348     0.96317157
      19
Molecule      15338 -1821.80494322   CCC1NC1C#CC
C      0.37663350     1.55696361     0.11802263
C     -0.22993578     0.18275293    -0.18515837
C      0.45356976    -0.49651484    -1.34788616
N      1.74116055    -1.14241540    -1.06883847
C      0.58074701    -1.98542625    -1.46184042
C      0.04739173    -2.89632964    -0.48603571
C     -0.42190113    -3.67540045     0.30410503
C     -0.97580082    -4.61522940     1.26757353
H      1.44040603     1.46090846     0.35613607
H      0.28342433     2.23388894    -0.73905317
H     -0.12149424     2.02991471     0.96974483
H     -0.15118119    -0.46573425     0.69249317
H     -1.29915546     0.28236474    -0.41222893
H      0.36124287     0.02832430    -2.29972116
H      2.37059054    -1.05085866    -1.86215150
H      0.58782164    -2.37553739    -2.47833405
H     -0.99989033    -5.63267441     0.86159592
H     -0.37676310    -4.63974599     2.18466699
H     -2.00036328    -4.34605661     1.54795879
      18
Molecule      15339 -1759.33825811   CCC1OC1C#CC
C      0.18826117     1.53754299     0.07514424
C     -0.36928985     0.17149709    -0.34262011
C      0.51783344    -0.51420875    -1.35091113
O      1.75487298    -1.04467838    -0.87545091
C      0.76593708    -1.97419724    -1.36134722
C      0.16824188    -2.87689389    -0.41517116
C     -0.33060189    -3.66554471     0.34692312
C     -0.92663891    -4.61325729     1.27612337
H      1.18184103     1.42603472     0.51915266
H      0.27799643     2.21202805    -0.78359128
H     -0.46274001     2.01862145     0.81087524
H     -0.47984924    -0.47824575     0.53062840
H     -1.36750909     0.28969987    -0.78386919
H      0.60521756    -0.00519240    -2.31471360
H      1.03215109    -2.42588227    -2.31749498
H     -2.00748582    -4.45861161     1.36648972
H     -0.76338838    -5.64590238     0.94907724
H     -0.49131436    -4.50885338     2.27598528
      19
Molecule      15340 -1817.66087069   CCN1CC1C#CC
C      0.28024526     1.63726297    -0.05677426
C     -0.23694359     0.21108574    -0.22285379
N      0.55919368    -0.49797672    -1.22332457
C      1.73775599    -1.20258944    -0.74947207
C      0.53763925    -1.97367574    -1.21747869
C     -0.25633594    -2.72544927    -0.28285001
C     -0.94942721    -3.37481371     0.45967093
C     -1.77520625    -4.16248194     1.36311644
H      1.31067377     1.64047413     0.31408964
H      0.26467307     2.16797059    -1.01290119
H     -0.33723595     2.18895256     0.65877739
H     -0.24065121    -0.30840435     0.74853685
H     -1.27362206     0.22450222    -0.57840604
H      2.62239808    -1.14464786    -1.37839126
H      1.93155794    -1.21763131     0.32213680
H      0.57101367    -2.39634022    -2.21966757
H     -2.82175689    -3.83888991     1.33479138
H     -1.75082389    -5.22421798     1.09352298
H     -1.42879151    -4.07690772     2.39909783
      18
Molecule      15341 -1751.01497251   COC1CC1C#CC
C      0.26138494     1.31451695     0.11386303
O     -0.41538214     0.21500956    -0.46172031
C      0.35080951    -0.46061721    -1.39693515
C      1.34438347    -1.49231372    -0.93971841
C      0.03964089    -1.92355190    -1.61553071
C     -0.98463263    -2.58351048    -0.85971629
C     -1.85010023    -3.15715505    -0.24929073
C     -2.89890771    -3.83900587     0.49471327
H      1.17488786     0.99997797     0.63860142
H      0.53809342     2.06265218    -0.64476599
H     -0.42446866     1.77348372     0.82939743
H      0.60153291     0.12486379    -2.28402624
H      2.27212014    -1.62125276    -1.48611793
H      1.40143600    -1.67113895     0.12756380
H      0.13504437    -2.25827417    -2.64515919
H     -3.51619654    -4.45790885    -0.16630387
H     -2.48318711    -4.49606756     1.26722649
H     -3.56403991    -3.12359646     0.99144885
      20
Molecule      15342 -1937.09223789   CCC1CC1CC#C
C      0.44904069     1.51070641     0.24551757
C     -0.15042229     0.13739566    -0.08100771
C      0.48465692    -0.49157576    -1.30566088
C      1.74890379    -1.31476714    -1.19942227
C      0.45349890    -1.97338162    -1.60292144
C     -0.23333811    -2.97953700    -0.68709570
C      0.25811929    -4.34061867    -0.88409050
C      0.66846698    -5.45560475    -1.06629773
H      1.52396312     1.43342403     0.43905963
H      0.31282198     2.20830292    -0.58822983
H     -0.02364809     1.95089312     1.12904472
H     -0.03101716    -0.52042903     0.78765859
H     -1.23236016     0.24091529    -0.23902063
H      0.41762931     0.14022088    -2.18949028
H      2.53019672    -1.19276665    -1.94137149
H      2.11902360    -1.52565893    -0.19985523
H      0.36441881    -2.23591282    -2.65324985
H     -0.09177290    -2.69654447     0.36225023
H     -1.31784257    -2.95998539    -0.86094123
H      1.02949848    -6.44224690    -1.21823996
      19
Molecule      15343 -1855.74818542   CCC1CC1CC#N
C     -0.04544582     1.51307029    -0.46333296
C      0.00266301     0.12510723     0.18722199
C     -1.36218039    -0.53399357     0.23347684
C     -1.88052679    -1.34871911    -0.92870377
C     -1.57355165    -2.02340633     0.38537535
C     -0.40908461    -2.99628011     0.51009925
C     -0.78239472    -4.35568241     0.11311106
N     -1.09011259    -5.42541645    -0.19709464
H      0.94642347     1.97448334    -0.48503496
H     -0.41367344     1.45160270    -1.49248867
H     -0.71367573     2.18331908     0.08813015
H      0.70971118    -0.50345835    -0.36701241
H      0.40365751     0.21346131     1.20563762
H     -2.10870059     0.06993001     0.74530784
H     -2.91603283    -1.25003955    -1.23365513
H     -1.19384438    -1.53024984    -1.75080083
H     -2.43198323    -2.31749516     0.98180276
H      0.43523124    -2.68142600    -0.11086464
H     -0.04162702    -3.03046698     1.54306544
      19
Molecule      15344 -1806.40209580   CCC1CN1CC#C
C      0.03601342    -2.87382665     1.27755189
C     -0.31779349    -1.38834267     1.42234327
C     -1.46229692    -0.99739298     0.50881500
C     -2.88396377    -1.03777816     0.96136059
N     -2.24137604     0.23478085     0.64953225
C     -1.95719149     1.21557052     1.70627607
C     -2.09166816     0.80122346     3.10683162
C     -2.24268805     0.47726006     4.25574584
H      0.88645640    -3.14021244     1.91223001
H     -0.80956649    -3.50877275     1.56157398
H      0.30212703    -3.11954568     0.24352748
H     -0.56900043    -1.16478467     2.46239790
H      0.56323212    -0.78080498     1.17390165
H     -1.26959312    -1.23206096    -0.53940091
H     -3.68317362    -1.33877166     0.28842255
H     -3.05468762    -1.27270393     2.01012851
H     -0.94708729     1.60775399     1.53686865
H     -2.64088569     2.05842842     1.54246782
H     -2.36299836     0.19530273     5.27268938
      18
Molecule      15345 -1724.08163859   CCC1CN1CC#N
C     -1.46486555     0.56088321     0.57497983
C     -0.09477083     0.15326041     0.01842570
C      0.82193367    -0.34672593     1.11792653
C      0.91478703    -1.79536580     1.46159880
N      2.06133365    -1.09693408     0.88136289
C      2.43599032    -1.43554262    -0.48509926
C      3.41444547    -2.53021983    -0.48694265
N      4.17291575    -3.40081724    -0.50653808
H     -1.36533681     1.34489799     1.33304018
H     -2.11231057     0.94438161    -0.21868272
H     -1.96906965    -0.29114091     1.04194625
H     -0.23316236    -0.61338931    -0.75125919
H      0.36893591     1.01630432    -0.47717023
H      0.93822169     0.36585013     1.93451211
H      1.03678406    -2.13006192     2.48752078
H      0.36669774    -2.48694717     0.82185233
H      1.59829388    -1.74168231    -1.13187579
H      2.89979732    -0.55912047    -0.95279632
      18
Molecule      15346 -1733.06506415   CCC1NC1CC#N
C     -0.09553466     1.50736092    -0.44569899
C      0.01204562     0.15290185     0.26443672
C     -1.32697200    -0.54699646     0.34536873
N     -1.78321246    -1.27452591    -0.85137284
C     -1.52937286    -2.02122401     0.38457189
C     -0.38662843    -3.02678899     0.35026469
C     -0.83388240    -4.33947487    -0.11708197
N     -1.20677326    -5.37292226    -0.47483762
H      0.87735905     2.00454738    -0.49820015
H     -0.46689468     1.37607131    -1.46657141
H     -0.78472616     2.17747861     0.08020006
H      0.72844888    -0.47893838    -0.26969776
H      0.40309404     0.29227708     1.28062860
H     -2.08309120     0.02474285     0.88533573
H     -2.77928294    -1.15599580    -1.00957629
H     -2.39158961    -2.37229547     0.94847575
H      0.40544462    -2.67221681    -0.31397244
H      0.04704665    -3.14430117     1.35052087
      18
Molecule      15347 -1751.79120173   CCC1OC1CC#C
C      0.57893526     1.39986152     0.21295739
C     -0.26198897     0.16319914    -0.12883283
C      0.22381273    -0.51005843    -1.39091292
O      1.45339067    -1.24791161    -1.31714191
C      0.25885395    -1.96118981    -1.63366326
C     -0.21983135    -3.00550179    -0.63586622
C      0.43260900    -4.29637850    -0.83004146
C      0.97191733    -5.35437485    -1.01219926
H      1.62522640     1.12053339     0.36725882
H      0.54443691     2.13784798    -0.59580298
H      0.21529233     1.88385501     1.12392798
H     -0.23740795    -0.54047335     0.70830232
H     -1.31145304     0.45180372    -0.27297433
H      0.15869214     0.12390946    -2.27961763
H      0.20650351    -2.29836631    -2.67035988
H     -0.03921541    -2.65060794     0.38321994
H     -1.30653094    -3.12474757    -0.74466863
H      1.45277103    -6.28904635    -1.16179031
      17
Molecule      15348 -1669.45380177   CCC1OC1CC#N
C     -0.10419224     1.44933410    -0.49466825
C      0.01925792     0.15473361     0.31925469
C     -1.31217281    -0.54490390     0.45590418
O     -1.82512000    -1.23096408    -0.69720933
C     -1.52606306    -2.00096712     0.46207052
C     -0.39773412    -3.01555614     0.34814575
C     -0.85503393    -4.28234318    -0.22417811
N     -1.22532079    -5.28390357    -0.66475435
H      0.86317827     1.95191283    -0.58027946
H     -0.47006113     1.23587945    -1.50311325
H     -0.80463123     2.14708555    -0.02354390
H      0.74989865    -0.50764526    -0.15456673
H      0.39603882     0.37889899     1.32566746
H     -2.07152550     0.04848893     0.97167548
H     -2.40342499    -2.38342904     0.98566074
H      0.40871822    -2.62055569    -0.27441938
H      0.01937139    -3.21630988     1.34258194
      19
Molecule      15349 -1808.77219906   CCN1CC1CC#C
C      0.56279035     1.71323889     0.10545557
C     -0.05458331     0.32357968    -0.03064437
N      0.54144612    -0.38009811    -1.16306924
C      1.69019919    -1.24379676    -0.91074865
C      0.37565049    -1.82076661    -1.31276146
C     -0.42150127    -2.68160800    -0.33638501
C     -1.86164606    -2.61810899    -0.56851956
C     -3.04336414    -2.55767035    -0.77940561
H      1.63706636     1.64536351     0.30688308
H      0.42858554     2.28444097    -0.81718778
H      0.09785449     2.26324280     0.92955001
H      0.06405999    -0.22013708     0.92199079
H     -1.13079560     0.40372656    -0.21995043
H      2.51466428    -1.17682818    -1.61594784
H      1.99354115    -1.39343641     0.12656224
H      0.23843857    -2.12616164    -2.34894253
H     -0.08198821    -3.72037313    -0.44331196
H     -0.20039381    -2.39959887     0.69849824
H     -4.08871410    -2.50717969    -0.95809047
      18
Molecule      15350 -1726.70274565   CCN1CC1CC#N
C     -0.34846440     1.68319589     0.41052151
C      0.09869815     0.29984675    -0.05458458
N      0.75620753    -0.40855565     1.04157872
C     -0.04980213    -1.27508757     1.89199538
C      0.97958327    -1.84554317     0.97630847
C      0.54656050    -2.70764598    -0.20628885
C      1.47341374    -2.61980267    -1.33645607
N      2.21068019    -2.54338173    -2.22287463
H      0.50496967     2.25672717     0.78165042
H     -0.81006305     2.23461799    -0.41408188
H     -1.08221113     1.60569559     1.21957355
H     -0.77257792    -0.24631562    -0.45499503
H      0.82351089     0.39248477    -0.87105738
H      0.12848256    -1.21184119     2.96207506
H     -1.09314353    -1.43266322     1.61461171
H      1.93830214    -2.15186641     1.39091683
H      0.49485023    -3.75427879     0.11619355
H     -0.45482497    -2.43893255    -0.55398230
      18
Molecule      15351 -1744.32007399   COC1CC1CC#C
C      0.40317695     1.02771295     0.47081007
O     -0.33195764     0.17501643    -0.38438635
C      0.45546421    -0.43034178    -1.36003717
C      1.23887673    -1.67479906    -1.01093466
C     -0.00427738    -1.76097964    -1.87343867
C     -1.27435856    -2.38996603    -1.31692326
C     -1.26715040    -3.84723251    -1.40041248
C     -1.24862442    -5.04633068    -1.48225257
H      1.19014535     0.48119894     1.00960288
H      0.87374137     1.85080037    -0.08783321
H     -0.30259512     1.44733378     1.19133925
H      0.89703096     0.26982152    -2.07163937
H      2.21046537    -1.83692130    -1.46423427
H      1.14680116    -2.03556286     0.00849419
H      0.15439902    -1.94470487    -2.93171173
H     -1.40559268    -2.07186267    -0.27761868
H     -2.14399099    -1.99836279    -1.86075335
H     -1.23955418    -6.10590790    -1.54664777
      17
Molecule      15352 -1663.13289889   COC1CC1CC#N
C     -0.57152829     1.03236027     0.10929867
O      0.52907534     0.16556050    -0.09527851
C      0.96530716    -0.44955096     1.07344141
C      0.25947953    -1.69367482     1.55796360
C      1.63186801    -1.78420249     0.92063604
C      1.78364938    -2.37923775    -0.47072668
C      1.77327581    -3.84255420    -0.45739767
N      1.76709038    -4.99791452    -0.43626444
H     -0.31564149     1.84967502     0.79937800
H     -0.83001164     1.45677584    -0.86314838
H     -1.44005677     0.49443701     0.51396079
H      1.36600100     0.23846170     1.81950951
H      0.16455287    -1.87330390     2.62270729
H     -0.57896671    -2.03883524     0.96172413
H      2.46507424    -1.98624638     1.58596359
H      0.97732620    -2.01946290    -1.11606961
H      2.72083662    -2.04299424    -0.92952542
      18
Molecule      15353 -1747.09492086   OCC1CC1CC#C
O     -0.12571763     1.32224725    -0.76686354
C      0.02318344     0.12632084    -0.01179489
C     -1.33539184    -0.51399536     0.10256047
C     -1.86695909    -1.40249205    -0.99630926
C     -1.53879843    -1.99193664     0.35037006
C     -0.38372807    -2.97290879     0.52210568
C     -0.79054164    -4.35523931     0.28431366
C     -1.14516458    -5.48769597     0.09379863
H      0.72187646     1.77702812    -0.77405648
H      0.73386666    -0.55848576    -0.50007484
H      0.42014763     0.34451795     0.99328699
H     -2.06082173     0.13879559     0.58062106
H     -2.90557333    -1.30915330    -1.29215951
H     -1.19144242    -1.62873568    -1.81597772
H     -2.38911354    -2.23714186     0.97999960
H      0.43553284    -2.71967266    -0.16061079
H      0.02929022    -2.88948242     1.53654082
H     -1.45089737    -6.48961139    -0.07855868
      17
Molecule      15354 -1665.50362966   OCC1CC1CC#N
O     -0.12503212     1.33081491    -0.71251406
C      0.02456980     0.11817352     0.01119668
C     -1.33668270    -0.52156078     0.10716844
C     -1.87031603    -1.37597816    -1.01570626
C     -1.54663061    -2.00451548     0.31522361
C     -0.38912559    -2.98450961     0.45976297
C     -0.79381920    -4.35759898     0.14993913
N     -1.12528310    -5.43802269    -0.09059046
H      0.71955566     1.79126139    -0.70412402
H      0.73479653    -0.55482109    -0.49506863
H      0.42050440     0.30825195     1.02218812
H     -2.05993964     0.11732953     0.60617789
H     -2.90913149    -1.27630252    -1.30743464
H     -1.19543355    -1.58119770    -1.84124844
H     -2.39584713    -2.26661040     0.93885096
H      0.43894875    -2.71821874    -0.20446212
H      0.00948472    -2.96879273     1.48157948
      17
Molecule      15355 -1617.20799089   OCC1CN1CC#C
O     -0.03349667     1.57495202     0.05377622
C     -0.02421797     0.18320120     0.34052084
C     -1.37365612    -0.44471067     0.05316346
C     -2.59274846     0.37920810    -0.17765995
N     -2.03515599    -0.43838199    -1.25259538
C     -1.39357357     0.25805000    -2.37528167
C     -2.37805516     0.63009960    -3.38753972
C     -3.18158006     0.95559887    -4.21928489
H      0.86319948     1.90853400     0.15337155
H      0.75312284    -0.33415329    -0.24522646
H      0.20291894     0.00497880     1.40359557
H     -1.48310909    -1.39880938     0.56810895
H     -3.55831326     0.06115868     0.20627208
H     -2.44436516     1.45462717    -0.22731399
H     -0.83811362     1.15306884    -2.06081622
H     -0.66537582    -0.43360249    -2.81895393
H     -3.89243283     1.23738918    -4.95571660
      16
Molecule      15356 -1535.87335106   OCC1CN1CC#N
O      1.12595451    -1.00858227    -0.08649191
C      0.09459232    -0.04789246    -0.25167203
C     -1.32127972    -0.55890605    -0.02309948
C     -1.64404252    -2.01372229     0.01356126
N     -1.77454400    -1.19433214     1.21738634
C     -0.79634367    -1.41116171     2.28541383
C     -1.23268497    -2.50858086     3.15472026
N     -1.55461770    -3.38398455     3.83590358
H      1.07325053    -1.63256569    -0.81767443
H      0.32003125     0.75210713     0.46321159
H      0.13047783     0.40577383    -1.25317280
H     -2.06958637     0.11874808    -0.43363274
H     -2.57274170    -2.39129499    -0.40399650
H     -0.80836569    -2.70946168    -0.02873088
H      0.21707108    -1.63368640     1.92357356
H     -0.73669932    -0.49835126     2.88966997
      17
Molecule      15357 -1626.18890641   OCC1NC1CC#C
O     -0.05138672     1.22458101    -0.85552472
C      0.05782892     0.19408306     0.11092439
C     -1.27494486    -0.48881554     0.31972527
N     -1.74359099    -1.28672869    -0.83287593
C     -1.47693607    -1.95765190     0.44577497
C     -0.35171852    -2.98415203     0.47349531
C     -0.82816743    -4.32640462     0.15498955
C     -1.24581665    -5.42427115    -0.09862547
H     -0.41281610     0.80545568    -1.64587779
H      0.82542473    -0.53823200    -0.17633361
H      0.38742913     0.67316972     1.03895632
H     -2.01516150     0.13797177     0.81498124
H     -2.74173897    -1.16889968    -0.97871456
H     -2.34240247    -2.26182646     1.03181459
H      0.42492825    -2.69304919    -0.24026624
H      0.11271342    -2.98702483     1.46854405
H     -1.60119122    -6.39758618    -0.33000700
      16
Molecule      15358 -1544.20918685   OCC1NC1CC#N
O     -0.03018860     1.28723854    -0.71394919
C      0.05922272     0.18697947     0.17179273
C     -1.28199835    -0.49779282     0.31237837
N     -1.72932306    -1.23826653    -0.88406483
C     -1.49824633    -1.96914963     0.36539665
C     -0.37374162    -2.99623001     0.36195551
C     -0.84722936    -4.30829752    -0.08088134
N     -1.24138889    -5.33944981    -0.42163173
H     -0.36010314     0.93377910    -1.54871981
H      0.82571789    -0.52813449    -0.15963658
H      0.37918884     0.59186769     1.13765166
H     -2.02958887     0.10637336     0.82401437
H     -2.72246223    -1.11000981    -1.05296077
H     -2.37422850    -2.29749315     0.92131743
H      0.43058306    -2.67405004    -0.30393888
H      0.04938402    -3.10028041     1.36802851
      16
Molecule      15359 -1562.52179568   OCC1OC1CC#C
O     -0.09492858     1.22870001    -0.84546645
C      0.06391899     0.16791484     0.08064213
C     -1.25989645    -0.50073785     0.35912518
O     -1.78234454    -1.31021449    -0.71142629
C     -1.47032478    -1.94760465     0.52588379
C     -0.35918285    -2.98790003     0.52462449
C     -0.84334919    -4.30774286     0.13371968
C     -1.26312693    -5.38845265    -0.18074694
H     -0.49261651     0.84920723    -1.63753979
H      0.80289735    -0.56400150    -0.27288279
H      0.45202835     0.61896268     1.00058302
H     -2.00320099     0.16663575     0.79914637
H     -2.34879552    -2.25550608     1.09497848
H      0.44228178    -2.67318760    -0.15030683
H      0.07406477    -3.03958329     1.53269925
H     -1.62543969    -6.34473775    -0.46653217
      15
Molecule      15360 -1479.75329672   OCC1OC1CC#N
O     -0.04764458     1.30331574    -0.68426811
C      0.07287385     0.16743484     0.15104932
C     -1.26725749    -0.50140330     0.33944865
O     -1.75983084    -1.24540959    -0.79145981
C     -1.50195446    -1.95191584     0.41629406
C     -0.39370915    -2.99521516     0.39206722
C     -0.86744761    -4.27939795    -0.12570488
N     -1.25160632    -5.29255771    -0.52570876
H     -0.40633063     0.99969410    -1.52606023
H      0.81219433    -0.54360075    -0.24325048
H      0.44106587     0.53328631     1.11588524
H     -2.01986758     0.14629883     0.79184902
H     -2.39982820    -2.28502643     0.93826048
H      0.44164364    -2.65497969    -0.22451261
H     -0.01329023    -3.15024302     1.40894437
      20
Molecule      15361 -1912.54908754   CCC1CC1CC=O
C      0.37826039     1.53621124     0.17004278
C     -0.15141968     0.11698448    -0.06952481
C      0.43252159    -0.51166563    -1.31859466
C      1.75951850    -1.23063905    -1.28970980
C      0.48617148    -2.00469548    -1.56002441
C     -0.04103007    -3.02578091    -0.56698282
C      0.65410731    -4.36188749    -0.73180721
O      0.09446037    -5.41749401    -0.88029897
H      1.46696475     1.53430086     0.28650774
H      0.13708629     2.19463062    -0.67163903
H     -0.05827399     1.97522654     1.07238146
H      0.07366807    -0.50138262     0.80713443
H     -1.24601490     0.14391725    -0.15078622
H      0.24542466     0.07312809    -2.21701489
H      2.46549314    -1.08186907    -2.09913237
H      2.22603968    -1.36555186    -0.31766412
H      0.33375128    -2.30184651    -2.59474728
H      0.15232593    -2.68694524     0.45946529
H     -1.11923207    -3.18376766    -0.67060019
H      1.76708668    -4.29944539    -0.71347486
      19
Molecule      15362 -1808.29278183   CCC1CC1NC=O
C      0.05003317     1.33827020     0.05928099
C     -0.10840703    -0.15731589     0.35384268
C     -1.50749670    -0.66146261     0.07205161
C     -1.90601109    -1.11649946    -1.31290103
C     -1.79716404    -2.11937602    -0.19311840
N     -0.72758727    -3.07507751    -0.24038179
C     -0.14426751    -3.58263100     0.88197754
O     -0.36919390    -3.21360181     2.01351072
H      1.06762988     1.67730551     0.27684656
H     -0.16207268     1.56021522    -0.99220341
H     -0.63640505     1.93724323     0.66791531
H      0.60983863    -0.72914894    -0.24446934
H      0.13522530    -0.36364170     1.40215212
H     -2.28418099    -0.15734369     0.64218174
H     -2.89160945    -0.88200591    -1.69862881
H     -1.12301333    -1.13548775    -2.06558794
H     -2.72322186    -2.50877271     0.22288120
H     -0.54037454    -3.54119920    -1.11489314
H      0.58501183    -4.38212114     0.63679177
      18
Molecule      15363 -1738.38822698   CCC1CC1OC=O
C      0.07449188     1.36801781    -0.44439123
C     -0.08212844     0.08005969     0.37105720
C     -1.45680474    -0.54011346     0.21667107
C     -1.76756323    -1.44484539    -0.95973289
C     -1.68360970    -2.00446788     0.43695980
O     -0.55383195    -2.77418803     0.80632328
C     -0.51073351    -4.04056062     0.33866942
O      0.37347246    -4.79472705     0.61125724
H      1.07124398     1.79869048    -0.30992555
H     -0.06980534     1.17892374    -1.51328187
H     -0.65862697     2.12320687    -0.14013924
H      0.68012018    -0.64729315     0.07511057
H      0.09682043     0.28977364     1.43290226
H     -2.27448843     0.09499044     0.54945212
H     -2.73807108    -1.39425244    -1.44057006
H     -0.94278706    -1.67805866    -1.62574008
H     -2.59348679    -2.32404518     0.93710798
H     -1.37179884    -4.28525107    -0.31120680
      19
Molecule      15364 -1783.30849232   CCC1CN1CC=O
C      0.08743066    -2.86245357    -0.35826552
C      0.86204577    -1.53958004    -0.39921204
C      1.28732520    -1.09907365     0.98753405
C      2.61990294    -1.46967338     1.54660496
N      2.30462990    -0.07638188     1.23399997
C      2.99819875     0.55139176     0.12325081
C      4.14886271     1.39866774     0.64777880
O      5.13572970     1.66307311     0.01294883
H     -0.80391848    -2.77876204     0.27280154
H     -0.23979981    -3.15801773    -1.35929524
H      0.70664589    -3.66899154     0.04751402
H      1.73575388    -1.64739693    -1.05023032
H      0.23109851    -0.76159610    -0.84916101
H      0.45634023    -1.02812917     1.69027311
H      2.74575559    -1.70649584     2.59966937
H      3.30328873    -1.99435814     0.87875024
H      3.39540616    -0.12884930    -0.64448880
H      2.30525161     1.24207643    -0.38030747
H      3.98908828     1.77301534     1.68316248
      19
Molecule      15365 -1790.15838568   CCC1NC1CC=O
C     -0.13923070     1.51002730    -0.45787170
C      0.04398494     0.14233387     0.21049847
C     -1.27800756    -0.55895539     0.42710473
N     -1.86940338    -1.25864915    -0.72642175
C     -1.47437321    -2.03538072     0.46411634
C     -0.36844312    -3.05769141     0.27801210
C     -0.88570149    -4.29148140    -0.43334612
O     -0.77214875    -5.41941862    -0.02650775
H      0.82296238     2.00634412    -0.61465250
H     -0.62763502     1.39810741    -1.43073371
H     -0.75981742     2.17250997     0.15596171
H      0.69415619    -0.47991169    -0.41190545
H      0.54671166     0.26121125     1.17895793
H     -1.96918950     0.00349054     1.05641161
H     -2.87664977    -1.13096900    -0.75663816
H     -2.27832517    -2.38155153     1.11309530
H      0.42255699    -2.62896756    -0.34808851
H      0.06601209    -3.35783962     1.23625030
H     -1.40327710    -4.07229639    -1.39402970
      18
Molecule      15366 -1727.23299115   CCC1OC1CC=O
C     -0.16341346     1.44777730    -0.51590982
C      0.06101385     0.14147604     0.25688128
C     -1.24176210    -0.55946352     0.55548762
O     -1.89816278    -1.23042596    -0.52977880
C     -1.45071383    -2.01776466     0.58132657
C     -0.38249102    -3.05514464     0.30333673
C     -0.93867918    -4.21298842    -0.50655266
O     -0.81788571    -5.37294883    -0.20907219
H      0.78618206     1.94867377    -0.72421334
H     -0.66226016     1.24930899    -1.46903076
H     -0.79099510     2.14185381     0.05331116
H      0.71988954    -0.51551513    -0.31830719
H      0.56737163     0.34988244     1.20829281
H     -1.92892314     0.02987412     1.16854227
H     -2.26563510    -2.38403378     1.20965973
H      0.42849904    -2.60781910    -0.28292514
H      0.03479086    -3.44865950     1.23526570
H     -1.48079273    -3.90371531    -1.42720648
      19
Molecule      15367 -1783.74084634   CCN1CC1CC=O
C      0.48459102     1.43236696     0.03070344
C      0.60753293    -0.08423393    -0.09327634
N      0.91381390    -0.66843191     1.21178385
C     -0.20400263    -1.11342510     2.03648710
C      0.74164344    -2.10121343     1.44296408
C      0.28882819    -3.07504355     0.36585006
C      1.43581137    -3.49690965    -0.53106413
O      1.40968908    -3.48331646    -1.73412337
H      1.40412591     1.86019833     0.43914666
H      0.29130332     1.88381510    -0.94717280
H     -0.34001407     1.70357507     0.69820621
H     -0.31694638    -0.48910873    -0.53678420
H      1.42617982    -0.34008678    -0.77576884
H     -0.15989827    -0.86217490     3.09319628
H     -1.20321524    -1.07106598     1.60162964
H      1.51353858    -2.51476455     2.09292174
H     -0.08082122    -3.98261329     0.86636999
H     -0.51997627    -2.68569658    -0.25498557
H      2.34476380    -3.83697485     0.01941253
      18
Molecule      15368 -1719.62443884   COC1CC1CC=O
C      0.13365906     1.07637112    -0.52008649
O     -0.12021036     0.11355222     0.48451874
C     -1.38092304    -0.46365252     0.38259921
C     -1.58579104    -1.61362906    -0.57314004
C     -1.53292387    -1.85208562     0.92925118
C     -0.34879495    -2.56284260     1.55777414
C     -0.40722422    -4.06021815     1.34756189
O     -0.28428732    -4.88479263     2.21648829
H      1.14137986     1.46113728    -0.34845872
H      0.07934275     0.63701937    -1.52625045
H     -0.58069712     1.91141121    -0.46743676
H     -2.20614191     0.23516174     0.52848180
H     -2.53336594    -1.71599928    -1.09004984
H     -0.71823124    -1.91711506    -1.15019371
H     -2.48596507    -2.06008768     1.40768702
H      0.57282575    -2.18965164     1.09316202
H     -0.28138478    -2.36408371     2.63149667
H     -0.58003557    -4.36538356     0.28901092
      17
Molecule      15369 -1614.37855069   COC1CC1NC=O
C      0.09855142     0.97903543     0.49881648
O     -0.12635892    -0.06234329    -0.43937174
C     -1.38620755    -0.64615799    -0.29675509
C     -1.57085317    -1.97715261    -0.96316185
C     -1.48356742    -1.89408756     0.54911598
N     -0.29180619    -2.33650830     1.20489525
C     -0.30291030    -3.15247625     2.29115706
O     -1.29670349    -3.62240039     2.80468557
H      1.10175834     1.36745156     0.31007044
H     -0.62904762     1.79308126     0.36970785
H      0.03627778     0.61599434     1.53352991
H     -2.21415897     0.06305819    -0.28607235
H     -2.52652545    -2.20278780    -1.42249060
H     -0.70532552    -2.37633385    -1.48122093
H     -2.36693212    -2.08748557     1.14375167
H      0.58308354    -1.96354719     0.86900371
H      0.72244351    -3.34334843     2.66561386
      17
Molecule      15370 -1592.48662785   COC1CC1OC=N
C      0.22172713     0.92675684    -0.36576524
O     -0.37095678    -0.15591418     0.33714141
C      0.44499690    -0.67090497     1.32780112
C      0.25451507    -2.12781654     1.63651796
C      1.52417979    -1.65919724     0.95668765
O      1.70115378    -1.89373756    -0.41482060
C      1.95592895    -3.17085716    -0.78069419
N      2.24624452    -3.43082063    -1.97980620
H      1.13198062     0.61151803    -0.88821195
H     -0.51575746     1.26833860    -1.09506751
H      0.46327793     1.75892169     0.31241913
H      0.66972325     0.01487076     2.14704319
H      0.30243241    -2.47234883     2.66305293
H     -0.46718845    -2.63377311     1.00484063
H      2.45160879    -1.65420960     1.52520789
H      1.87193266    -3.88311860     0.05008210
H      2.39437369    -4.43183423    -2.09056878
      16
Molecule      15371 -1542.46722056   COC1CC1OC=O
C      0.19132122     0.92145371     0.43441184
O     -0.08976555    -0.14471741    -0.46139282
C     -1.35405240    -0.67727036    -0.29190974
C     -1.50760101    -2.12012927    -0.67259435
C     -1.57715493    -1.71426104     0.78380576
O     -0.48066025    -1.97312877     1.63137752
C     -0.23465631    -3.26720313     1.93941995
O      0.62767708    -3.58990185     2.69771200
H      1.19331989     1.27990661     0.19033556
H     -0.52366309     1.74787710     0.30793082
H      0.16946122     0.58289356     1.47665764
H     -2.17928279     0.00997213    -0.48709181
H     -2.41224453    -2.45536810    -1.16624104
H     -0.59245077    -2.60474358    -0.99444491
H     -2.53505590    -1.74076839     1.29595354
H     -0.91249469    -3.96530121     1.41423743
      18
Molecule      15372 -1722.35661506   OCC1CC1CC=O
O     -0.10574192     1.36397550    -0.62503095
C      0.03623807     0.10688938     0.02336214
C     -1.33437430    -0.51078794     0.11970339
C     -1.90508288    -1.30467083    -1.02891632
C     -1.55783598    -1.99920689     0.26648640
C     -0.42701330    -3.01266751     0.33622109
C     -0.90776061    -4.39861967    -0.04533144
O     -0.36253920    -5.12406214    -0.83538912
H      0.75335025     1.79662850    -0.62795367
H      0.71579125    -0.55147006    -0.53890657
H      0.46269554     0.23098089     1.03236298
H     -2.03652853     0.11878461     0.65951791
H     -2.94807405    -1.17170068    -1.29264381
H     -1.25112624    -1.48080523    -1.87770903
H     -2.40339745    -2.26499025     0.89707117
H      0.41199464    -2.75663531    -0.31461457
H     -0.04593702    -3.07453624     1.36729730
H     -1.84033840    -4.71885464     0.47747650
      17
Molecule      15373 -1618.50819051   OCC1CC1NC=O
O      0.02883781     1.14416307    -0.02569611
C     -0.07900840    -0.22235546     0.35854572
C     -1.47305878    -0.68275916     0.02775354
C     -1.82769264    -1.11023738    -1.37420255
C     -1.78502186    -2.12990996    -0.26581849
N     -0.74313964    -3.11769768    -0.28878923
C     -0.12742756    -3.58055905     0.83562986
O     -0.27799663    -3.13286470     1.95120002
H      0.86173357     1.48052317     0.31780424
H      0.65534900    -0.84389497    -0.17517716
H      0.09856107    -0.35528408     1.43433161
H     -2.24559021    -0.15710592     0.58055410
H     -2.79165896    -0.83786888    -1.78772062
H     -1.01749652    -1.13386204    -2.09627139
H     -2.73553958    -2.49459224     0.11638117
H     -0.60459599    -3.63811066    -1.14174192
H      0.55785114    -4.42250400     0.60693518
      17
Molecule      15374 -1598.57723475   OCC1CC1OC=N
O      0.01900344     1.13951594    -0.76133843
C     -0.01979837     0.06118572     0.16512639
C     -1.40347774    -0.53383654     0.11424559
C     -1.75934393    -1.51445785    -0.98419015
C     -1.62888745    -1.97764381     0.44282136
O     -0.49801087    -2.72553178     0.82710073
C     -0.51188107    -4.03365502     0.48625018
N      0.43934050    -4.78264717     0.83986440
H      0.88525980     1.55245905    -0.69620759
H      0.72512215    -0.70873765    -0.07644262
H      0.19081713     0.40905203     1.18855233
H     -2.18832440     0.14733118     0.42921639
H     -2.74534558    -1.47636227    -1.43315835
H     -0.95871952    -1.78996126    -1.66233489
H     -2.52676333    -2.24439729     0.99530042
H     -1.39641513    -4.32049875    -0.09703102
H      0.27787663    -5.72926298     0.50212854
      16
Molecule      15375 -1550.71959759   OCC1CC1OC=O
O      0.41254609     0.57739161     0.65459015
C     -0.09652511     0.07071702    -0.56420187
C     -1.50362749    -0.47945828    -0.41598972
C     -1.91631194    -1.70735378    -1.20200931
C     -1.69241827    -1.78943560     0.28384207
O     -0.50646817    -2.38954855     0.78201154
C     -0.45536230    -3.74221743     0.77582930
O      0.47822718    -4.34679055     1.20583271
H      0.52888161    -0.17929759     1.24048685
H     -0.10378987     0.90960914    -1.26747477
H      0.56138927    -0.70294146    -0.98421366
H     -2.26496914     0.26864065    -0.21807711
H     -2.93145014    -1.79144168    -1.57310422
H     -1.16163838    -2.15486118    -1.84092137
H     -2.54286007    -1.91907608     0.94621140
H     -1.36050950    -4.19867972     0.33466930
      17
Molecule      15376 -1594.13509522   OCC1CN1CC=O
O      0.00686940     1.50466010     0.17134273
C      0.04355559     0.08852592     0.25795262
C     -1.32769241    -0.50448196     0.00374800
C     -2.55638261     0.33652514     0.01979448
N     -2.09482163    -0.28965047    -1.22081679
C     -1.56678755     0.56514063    -2.27406855
C     -2.66015348     0.87334954    -3.28395093
O     -2.61692288     1.78732484    -4.06543138
H      0.91025744     1.83339814     0.19856757
H      0.76308627    -0.33321349    -0.46266919
H      0.36486097    -0.23649121     1.26046374
H     -1.39656150    -1.52846906     0.37010602
H     -3.48606865    -0.05019100     0.42826434
H     -2.40456467     1.40655164     0.13397509
H     -1.11072812     1.50188719    -1.93050571
H     -0.78982787     0.00664692    -2.81781871
H     -3.51398192     0.15970325    -3.25273819
      17
Molecule      15377 -1601.41734261   OCC1NC1CC=O
O     -0.11374761     1.29520270    -0.72259187
C      0.07652934     0.18333944     0.13459402
C     -1.23803026    -0.51181026     0.40681401
N     -1.82437593    -1.20583793    -0.75723952
C     -1.44608998    -1.98641847     0.43568366
C     -0.35581708    -3.02748091     0.26145897
C     -0.90040540    -4.27097086    -0.41420087
O     -0.79731684    -5.38913813     0.01972913
H     -0.54506462     0.94852497    -1.51280113
H      0.80725838    -0.52111028    -0.28681055
H      0.49531858     0.57748721     1.06643238
H     -1.92279745     0.07254747     1.01931616
H     -2.82987402    -1.06669613    -0.79328681
H     -2.26190110    -2.31966064     1.07640265
H      0.43412159    -2.62742432    -0.38421138
H      0.08411916    -3.31110393     1.22208222
H     -1.42534704    -4.06879648    -1.37469424
      16
Molecule      15378 -1537.67179320   OCC1OC1CC=O
O     -0.14478786     1.31624022    -0.68694615
C      0.08636100     0.16226011     0.10204857
C     -1.21528585    -0.51687979     0.44836454
O     -1.85480956    -1.22582405    -0.62825492
C     -1.43349831    -1.97157019     0.52058394
C     -0.37291244    -3.03241067     0.30752586
C     -0.94068795    -4.23464416    -0.42839637
O     -0.82631522    -5.37385870    -0.05903371
H     -0.61690141     1.02714492    -1.47611530
H      0.76824454    -0.53626377    -0.40160570
H      0.57717252     0.50948643     1.01781108
H     -1.90100320     0.11542296     1.01494750
H     -2.26382004    -2.30112629     1.14856417
H      0.44230917    -2.63129580    -0.30505973
H      0.04014718    -3.37058533     1.26263230
H     -1.48282900    -3.97996444    -1.36571249
      20
Molecule      15379 -1940.19715474   CCCC1CC1C#C
C     -0.00219227     1.53341562    -0.10263108
C      0.19075912     0.01505592    -0.07298461
C      0.46299835    -0.52505840     1.33731970
C      0.64616454    -2.02646361     1.36565556
C      1.98187456    -2.64821570     1.07637132
C      1.41544948    -2.71550444     2.48928439
C      2.01746712    -1.96204514     3.54986673
C      2.51667157    -1.33989177     4.45117750
H      0.88796222     2.05225953     0.27014482
H     -0.19611681     1.89220463    -1.11827297
H     -0.84709336     1.83794553     0.52521340
H     -0.70103685    -0.47648940    -0.48409407
H      1.02183604    -0.26605836    -0.73226588
H      1.35533536    -0.04283350     1.75343396
H     -0.36680855    -0.24694657     2.00118073
H     -0.21767985    -2.58955622     1.01960671
H      2.02999258    -3.57324038     0.51277874
H      2.82398932    -1.98147612     0.92530504
H      1.02769162    -3.68336116     2.79417683
H      2.95977469    -0.79202249     5.24506353
      19
Molecule      15380 -1858.54185758   CCCC1CC1C#N
C      0.00749887     1.53700394    -0.07767009
C      0.18919081     0.01720749    -0.05842427
C      0.48156865    -0.52795443     1.34626808
C      0.64974646    -2.03185976     1.36464669
C      1.97446983    -2.66682669     1.06639384
C      1.41619644    -2.73353986     2.48231085
C      2.03677958    -1.96799388     3.52626591
N      2.53300456    -1.35077610     4.37034894
H      0.90792682     2.04734235     0.28114897
H     -0.20139478     1.89988437    -1.08859286
H     -0.82409034     1.84465661     0.56579343
H     -0.71351519    -0.46659402    -0.45428152
H      1.00666482    -0.26772169    -0.73280175
H      1.38595808    -0.05342950     1.74597537
H     -0.33331973    -0.24586909     2.02581567
H     -0.22358096    -2.58744434     1.03184581
H      2.01165645    -3.59710766     0.51160245
H      2.82392212    -2.01092801     0.91051484
H      1.03158905    -3.69177728     2.81458074
      19
Molecule      15381 -1814.86531600   CCCC1NC1C#C
C      0.09420417     1.52193110     0.11064478
C     -0.03054933    -0.00135893     0.19319026
C     -1.36818445    -0.52119922    -0.34903592
C     -1.48296202    -2.02311729    -0.24904619
N     -1.84475443    -2.57202165     1.06199987
C     -2.79200705    -2.73183901    -0.07052687
C     -4.04962346    -2.04008686     0.00490860
C     -5.11314797    -1.47971451     0.03325480
H      1.05465507     1.86595399     0.50695883
H      0.01676106     1.87160952    -0.92511115
H     -0.69893252     2.01368766     0.68445178
H      0.79499947    -0.46788799    -0.36142605
H      0.07423900    -0.32822714     1.23466139
H     -2.19664710    -0.06700557     0.20427929
H     -1.48746418    -0.22385136    -1.39968032
H     -0.74382592    -2.57721822    -0.82885199
H     -1.37280968    -3.45692900     1.22923924
H     -2.85737676    -3.72067624    -0.52046142
H     -6.04998841    -0.98143298     0.07071667
      18
Molecule      15382 -1732.04912632   CCCC1NC1C#N
C      0.06448863     1.52491807     0.10778355
C     -0.04200961    -0.00037223     0.17514798
C     -1.39526128    -0.52353951    -0.32491903
C     -1.48966473    -2.02798590    -0.24390533
N     -1.81410481    -2.60337187     1.06290616
C     -2.78429167    -2.75689106    -0.04184213
C     -4.03917154    -2.05636320     0.09319460
N     -5.05117245    -1.50226660     0.16811690
H      1.03624027     1.87144005     0.47234347
H     -0.05478256     1.88664048    -0.91955652
H     -0.71052490     2.00125267     0.71774423
H      0.76539624    -0.45243816    -0.41661833
H      0.10432586    -0.33937529     1.20766235
H     -2.20539731    -0.08373658     0.26654163
H     -1.55680179    -0.21322426    -1.36559987
H     -0.76842084    -2.56894277    -0.85696080
H     -1.33531124    -3.48732840     1.21353590
H     -2.88271405    -3.73156500    -0.51230154
      18
Molecule      15383 -1751.94619657   CCCC1OC1C#C
C     -0.16255058     1.51662150     0.03237812
C     -0.15506441    -0.00061380    -0.16781710
C      1.06079462    -0.48925871    -0.96778930
C      1.05259414    -1.98427071    -1.15790825
O      0.11053650    -2.51917529    -2.08847130
C      1.50835755    -2.65585751    -2.39711288
C      2.01669397    -1.93131566    -3.53121640
C      2.46978950    -1.35793941    -4.48585682
H      0.72818750     1.85006162     0.57678431
H     -0.17748066     2.04184721    -0.92895087
H     -1.04031679     1.83816259     0.60121149
H     -0.17392117    -0.50119612     0.80934087
H     -1.06600355    -0.31368422    -0.69106866
H      1.08640650    -0.00388759    -1.94891227
H      1.98729864    -0.20948488    -0.44800535
H      1.13653876    -2.57236563    -0.24037162
H      1.87891937    -3.67726582    -2.30918186
H      2.86214324    -0.84750909    -5.33070345
      17
Molecule      15384 -1667.76956635   CCCC1OC1C#N
C     -0.14813877     1.51997337     0.00996422
C     -0.12888711    -0.00136732    -0.15426203
C      1.04535943    -0.48773636    -1.01670716
C      1.05355608    -1.98663592    -1.16582542
O      0.09144055    -2.56513236    -2.05188032
C      1.47004198    -2.68855218    -2.40151711
C      1.91563478    -1.95559518    -3.56777270
N      2.29654880    -1.38736086    -4.49948605
H      0.76681645     1.87908269     0.49406679
H     -0.22726274     2.02097223    -0.96082650
H     -0.99682610     1.84081218     0.62120415
H     -0.07784355    -0.47944042     0.83275663
H     -1.06487224    -0.34038419    -0.61321901
H      1.00032444    -0.02487362    -2.00832107
H      1.99677300    -0.17959572    -0.56302748
H      1.18393408    -2.55406549    -0.24187275
H      1.87893239    -3.69499062    -2.32965491
      19
Molecule      15385 -1810.55934603   CCCN1CC1C#C
C      0.19558033     1.51581860     0.10590614
C      0.00316755     0.00190693     0.22499548
C     -1.36491615    -0.45483515    -0.28157033
N     -1.47974277    -1.90954439    -0.18961976
C     -2.01611897    -2.45467883     1.04403660
C     -2.82601866    -2.51050338    -0.21879893
C     -4.01430399    -1.71208396    -0.35183143
C     -5.01738070    -1.06551229    -0.50530232
H      1.17966957     1.81955024     0.47503183
H      0.11502190     1.84606710    -0.93572468
H     -0.55910496     2.06085907     0.68380026
H      0.78061302    -0.52648699    -0.33820814
H      0.11782810    -0.30592600     1.27221507
H     -2.16452284     0.06267216     0.27353881
H     -1.48391019    -0.18034217    -1.33661771
H     -1.54521036    -3.35917122     1.41980374
H     -2.36024481    -1.75856185     1.80759065
H     -2.85917461    -3.45295306    -0.76111996
H     -5.90378261    -0.49431646    -0.62999293
      18
Molecule      15386 -1727.65467751   CCCN1CC1C#N
C      0.16208050     1.52287638     0.09896808
C     -0.01363370     0.00701931     0.22024601
C     -1.37645427    -0.46107971    -0.28888973
N     -1.47883011    -1.91966743    -0.19556572
C     -2.00633903    -2.47425608     1.03480100
C     -2.81197525    -2.53243208    -0.23091484
C     -4.00299036    -1.72370843    -0.33793521
N     -4.95986902    -1.08401853    -0.45541150
H      1.14263791     1.83551077     0.46923075
H      0.07983624     1.85018614    -0.94315551
H     -0.59872895     2.06030260     0.67540571
H      0.76902918    -0.51431129    -0.34205577
H      0.10188901    -0.29836430     1.26798972
H     -2.18212793     0.04684878     0.26665306
H     -1.49706473    -0.19113198    -1.34433551
H     -1.53596514    -3.38212717     1.40106695
H     -2.35851135    -1.78701898     1.80262849
H     -2.86787239    -3.46431090    -0.78674511
      18
Molecule      15387 -1749.12742403   CCOC1CC1C#C
C      0.10179653     1.47674073    -0.26495006
C      0.50608778     0.01639087    -0.17586787
O      0.11942233    -0.62504053    -1.38837819
C      0.44214047    -1.96663379    -1.42785018
C      0.60728234    -2.57529931    -2.77398317
C      1.84026253    -2.40109258    -1.88362007
C      2.83125752    -1.42437218    -2.21805502
C      3.68006914    -0.61422639    -2.48575139
H      0.60922571     1.96163380    -1.10345860
H     -0.97758653     1.57007028    -0.41515984
H      0.37159465     2.00199394     0.65607453
H      1.59046143    -0.08371812    -0.03327846
H      0.00886735    -0.47492228     0.67644438
H     -0.00345292    -2.57039668    -0.63470917
H      0.24546646    -3.58190856    -2.94828166
H      0.52953392    -1.89796554    -3.61584360
H      2.22440200    -3.30611708    -1.42116047
H      4.42479963     0.10170261    -2.72991858
      17
Molecule      15388 -1667.38992313   CCOC1CC1C#N
C     -0.30642133     1.46089210     0.00842950
C     -0.37557969    -0.01236434    -0.34701767
O     -1.26130350    -0.64926621     0.57644234
C     -1.41502886    -1.99913065     0.36019800
C     -2.66265730    -2.61716194     0.87540763
C     -2.47770460    -2.48771397    -0.63751895
C     -3.25413753    -1.52434828    -1.35986922
N     -3.86918095    -0.74831634    -1.95919094
H      0.37510935     1.98076279    -0.67105727
H     -1.29551318     1.91906709    -0.07408548
H      0.05372076     1.59436013     1.03240959
H     -0.74655727    -0.15233191    -1.37127727
H      0.61884390    -0.48135704    -0.28133654
H     -0.49450919    -2.58510908     0.37713703
H     -2.62770361    -3.61540462     1.29477875
H     -3.37780641    -1.94258827     1.33039540
H     -2.25851913    -3.39445754    -1.19121544
      18
Molecule      15389 -1745.74389297   COCC1CC1C#C
C      0.11032494     1.34810215    -0.11707648
O      0.25715494    -0.05087146    -0.10062604
C      0.44527810    -0.56174722     1.20384576
C      0.53979926    -2.06056887     1.11648333
C      1.84472316    -2.71999129     0.78646333
C      1.27485242    -2.85348523     2.19170820
C      1.90907817    -2.20402660     3.30255143
C      2.43652117    -1.67673851     4.24702568
H      1.00211194     1.85909948     0.28037732
H     -0.03468823     1.65052251    -1.15712037
H     -0.76045651     1.67636174     0.47332957
H      1.35917603    -0.14754595     1.65842317
H     -0.39705307    -0.26805972     1.85385324
H     -0.35629101    -2.53724426     0.73068445
H      1.84337997    -3.60440469     0.15987617
H      2.71306096    -2.08130602     0.67129814
H      0.83483781    -3.81684325     2.43253598
H      2.90515481    -1.21112802     5.07802245
      17
Molecule      15390 -1663.94803369   COCC1CC1C#N
C     -0.45785726     1.32494989    -0.38291570
O     -0.50857758    -0.08074643    -0.46968665
C     -1.00123777    -0.68248056     0.70461487
C     -1.04288710    -2.17142504     0.48967509
C     -1.97049904    -3.03014284     1.29175615
C     -2.24047739    -2.82209296    -0.19213499
C     -3.36284283    -2.02311241    -0.59707872
N     -4.27158165    -1.38210863    -0.91694335
H     -0.06915672     1.69544574    -1.33404822
H     -1.45563162     1.75739843    -0.21287110
H      0.20742207     1.66021394     0.42879462
H     -0.34931605    -0.44945392     1.56479371
H     -2.00775457    -0.30322921     0.94701365
H     -0.08660196    -2.60356267     0.21222884
H     -1.64245967    -4.01559474     1.60051587
H     -2.64716153    -2.54031208     1.98302305
H     -2.03079181    -3.65427310    -0.85491461
      17
Molecule      15391 -1619.70987114   COCC1NC1C#C
C      0.07428285     1.34793351    -0.17204149
O      0.14193781    -0.05615236    -0.10875421
C      0.49220217    -0.52661865     1.17518797
C      0.54701392    -2.02854928     1.11911049
N      1.84238376    -2.63456215     0.80876735
C      1.26192195    -2.83265284     2.15950287
C      1.94174868    -2.23458447     3.27689361
C      2.48245750    -1.75378567     4.23707623
H      1.04298166     1.81505578     0.06553576
H     -0.20619069     1.61641266    -1.19344974
H     -0.67975786     1.75326786     0.52210223
H      1.46967710    -0.13429175     1.49167091
H     -0.25576599    -0.20569480     1.92150964
H     -0.34554246    -2.48592584     0.69566905
H      1.72198268    -3.48250225     0.26071526
H      0.82743481    -3.80676930     2.37525424
H      2.97138819    -1.32593952     5.07692731
      16
Molecule      15392 -1536.67342564   COCC1NC1C#N
C     -0.27362023     1.33343644    -0.33781696
O     -0.37555418    -0.06945504    -0.43145898
C     -1.05436312    -0.64138393     0.66108164
C     -1.11435156    -2.12951482     0.43245491
N     -2.10066525    -2.86556195     1.21687466
C     -2.27429415    -2.78662854    -0.24917503
C     -3.40650259    -2.02872830    -0.72555247
N     -4.30458489    -1.42429602    -1.13102692
H      0.26233199     1.67995102    -1.22419268
H     -1.26459306     1.81119304    -0.30984812
H      0.28443344     1.64208050     0.56030612
H     -0.52343995    -0.43888891     1.60747726
H     -2.07259702    -0.23615448     0.76426602
H     -0.14810007    -2.59274276     0.24201481
H     -1.75975574    -3.78870096     1.47055505
H     -2.05842330    -3.66930893    -0.84468990
      16
Molecule      15393 -1556.08354853   COCC1OC1C#C
C      0.08217155     1.35589862     0.19315455
O      0.01661530    -0.05064476     0.19271596
C     -1.24635956    -0.53695302    -0.20072105
C     -1.19579475    -2.03985963    -0.16361607
O     -1.55038953    -2.68584165     1.05527680
C     -2.41956038    -2.86452028    -0.07459048
C     -3.73840135    -2.29142939    -0.00611360
C     -4.85423546    -1.84531701     0.02480585
H      1.09249300     1.63476220     0.50114527
H     -0.11414312     1.77403378    -0.80726933
H     -0.64002905     1.79806018     0.89705927
H     -2.04357211    -0.17807245     0.46658056
H     -1.49058385    -0.20290707    -1.22515408
H     -0.33276696    -2.47454356    -0.66954499
H     -2.38102385    -3.86367951    -0.50814163
H     -5.83852217    -1.44768766     0.06138799
      15
Molecule      15394 -1471.51786245   COCC1OC1C#N
C     -0.19829546     1.35578519    -0.00443170
O     -0.11917366    -0.05122644    -0.06799820
C      0.80278132    -0.50222886    -1.02979922
C      0.79683695    -2.00665040    -0.99142035
O     -0.12557296    -2.69125069    -1.83648426
C      1.26435084    -2.82867392    -2.12679642
C      1.74163308    -2.21936372    -3.35159201
N      2.14960410    -1.74989864    -4.32576613
H      0.77182346     1.80548296     0.25889362
H     -0.53108629     1.78763459    -0.96037403
H     -0.92694331     1.60355992     0.77024744
H      0.53895303    -0.15523454    -2.04045483
H      1.81991687    -0.13524798    -0.80443279
H      0.89746077    -2.43814822     0.00441599
H      1.68931754    -3.81053532    -1.92682609
      18
Molecule      15395 -1750.64285940   OCCC1CC1C#C
O     -0.00060512     1.40201730     0.01139626
C     -0.00531670    -0.00319008     0.20998137
C     -1.34111417    -0.53908855    -0.29431753
C     -1.44505184    -2.04091040    -0.15707213
C     -1.86981842    -2.67287772     1.13872410
C     -2.79996155    -2.73616757    -0.06531264
C     -4.02282990    -1.98852464    -0.07910767
C     -5.05560301    -1.37122712    -0.10055563
H      0.83386662     1.74976683     0.33869219
H      0.82127525    -0.48620354    -0.33770270
H      0.11826122    -0.25945323     1.27447241
H     -2.15111073    -0.05267854     0.25841151
H     -1.46092870    -0.24552446    -1.34403308
H     -0.70833910    -2.59859709    -0.73069595
H     -1.40252707    -3.59747314     1.45859313
H     -2.16884922    -2.01259049     1.94545729
H     -2.86051108    -3.70071175    -0.56127926
H     -5.96566004    -0.82508790    -0.11747079
      17
Molecule      15396 -1668.63803946   OCCC1CC1C#N
O     -0.02472399     1.40453519     0.00658084
C     -0.01775253     0.00181841     0.20673546
C     -1.35896205    -0.53794961    -0.28226500
C     -1.44766465    -2.04181383    -0.15494423
C     -1.86074723    -2.68935602     1.13415356
C     -2.79411153    -2.75263973    -0.06709577
C     -4.01596905    -1.99875963    -0.05699315
N     -5.00293876    -1.39449104    -0.05234061
H      0.80765070     1.76142878     0.32945207
H      0.80270085    -0.47936190    -0.35170531
H      0.11939811    -0.25446008     1.26955527
H     -2.16254808    -0.05810380     0.28628392
H     -1.49529960    -0.23871177    -1.32786601
H     -0.71545922    -2.59073778    -0.74192039
H     -1.39418637    -3.61799328     1.44147868
H     -2.16353619    -2.04092698     1.94884358
H     -2.87561824    -3.70690833    -0.57620844
      17
Molecule      15397 -1625.72705944   OCCC1NC1C#C
O      0.22904257     1.34026324     0.04650647
C      0.04229698    -0.05723231     0.20112585
C     -1.29114006    -0.54275938    -0.37525926
C     -1.45230303    -2.03757148    -0.24350679
N     -1.84600659    -2.54346690     1.07681531
C     -2.78531626    -2.69920272    -0.06153059
C     -4.01980305    -1.96472512    -0.01702077
C     -5.06377721    -1.36822705    -0.01307454
H     -0.45249021     1.78398294     0.56147618
H      0.87755518    -0.52556514    -0.33255717
H      0.11615603    -0.36274101     1.25569108
H     -2.11845853    -0.05032700     0.14796158
H     -1.35414494    -0.25305419    -1.43084667
H     -0.72642383    -2.62841997    -0.80274503
H     -1.40372627    -3.43813578     1.27091992
H     -2.87714222    -3.69525278    -0.49010596
H     -5.98468567    -0.83977618     0.00109739
      16
Molecule      15398 -1542.59460499   OCCC1NC1C#N
O      0.20328402     1.34512505     0.03858478
C      0.02672722    -0.05100455     0.19496959
C     -1.31695888    -0.53920963    -0.35931985
C     -1.45930206    -2.03748042    -0.24877322
N     -1.82747287    -2.57264803     1.06511115
C     -2.78036082    -2.71940050    -0.05462011
C     -4.01233674    -1.97342885     0.04110263
N     -5.00299721    -1.37926626     0.08774266
H     -0.45808557     1.78907818     0.57918410
H      0.85202205    -0.51627627    -0.35653089
H      0.12132584    -0.35977184     1.24690168
H     -2.13539189    -0.05942886     0.18937085
H     -1.40500435    -0.23500127    -1.40862159
H     -0.74522546    -2.61480440    -0.83591649
H     -1.37959003    -3.46732375     1.24488760
H     -2.90138085    -3.70023139    -0.50638053
      16
Molecule      15399 -1562.26828186   OCCC1OC1C#C
O      0.00736562     1.38625132     0.03782049
C     -0.06825314    -0.00899473     0.28160829
C     -1.31466521    -0.53093387    -0.42766164
C     -1.45491403    -2.02376305    -0.28694636
O     -1.82126254    -2.52892178     0.99884074
C     -2.75493453    -2.70255887    -0.08080365
C     -4.00108673    -1.98814853    -0.00858011
C     -5.06125349    -1.42298484     0.03234781
H      0.75246190     1.73806573     0.53333590
H      0.82620928    -0.53016977    -0.09927991
H     -0.14488633    -0.23059597     1.35638947
H     -2.19833293    -0.03184425    -0.02120508
H     -1.25094216    -0.27368856    -1.49197781
H     -0.68203104    -2.61789791    -0.78068571
H     -2.84172952    -3.73380593    -0.42306160
H     -5.99438597    -0.91738031     0.07518431
      15
Molecule      15400 -1478.09227916   OCCC1OC1C#N
O      0.18506215     1.34431144     0.05304357
C     -0.00359859    -0.04764908     0.22215154
C     -1.31129612    -0.53964913    -0.41489289
C     -1.45670303    -2.03485598    -0.31049915
O     -1.77738956    -2.57505252     0.97545507
C     -2.74700353    -2.71786212    -0.06226250
C     -3.97526355    -1.96646111     0.08736399
N     -4.96581775    -1.37962766     0.18917954
H     -0.48451595     1.80149928     0.57202045
H      0.85322854    -0.52553681    -0.26609425
H      0.02066332    -0.33940092     1.28229823
H     -2.16569036    -0.05421608     0.06992199
H     -1.32405249    -0.24837466    -1.47168826
H     -0.71456292    -2.62424487    -0.85245368
H     -2.88914626    -3.73309816    -0.42820695
      17
Molecule      15401 -1623.54583653   OCCN1CC1C#C
O      0.32882961     1.26840194    -0.39142437
C      0.10537764    -0.07092093    -0.00370786
C     -1.37524738    -0.33684820     0.26019682
N     -2.11640787    -0.00335900    -0.95840064
C     -2.47087869    -1.09060515    -1.85542034
C     -3.53384568    -0.39087310    -1.05864049
C     -4.20078842    -1.07515130     0.01511589
C     -4.78191138    -1.61355380     0.92023447
H     -0.37269955     1.47067606    -1.02422054
H      0.47150181    -0.77853899    -0.76780086
H      0.68259171    -0.24881811     0.90994819
H     -1.53351865    -1.37545601     0.58740429
H     -1.72797927     0.32653084     1.05681914
H     -2.38104978    -0.88943301    -2.91924464
H     -2.22335177    -2.10567623    -1.55089155
H     -4.14577479     0.35027189    -1.56803922
H     -5.29374474    -2.09686705     1.71545377
      16
Molecule      15402 -1539.87309642   OCCN1CC1C#N
O      0.32989300     1.26496556    -0.34285964
C      0.08601456    -0.07995262     0.00817456
C     -1.39798441    -0.33772437     0.25912394
N     -2.13109044    -0.00246360    -0.96730560
C     -2.46974935    -1.08202368    -1.87575048
C     -3.54000569    -0.38945686    -1.08218123
C     -4.19404038    -1.11023934    -0.01593651
N     -4.72899760    -1.66376996     0.84737492
H     -0.33454184     1.49085454    -1.00566806
H      0.45023519    -0.77457183    -0.76831845
H      0.65230881    -0.28573670     0.92223556
H     -1.56457606    -1.37645059     0.58284905
H     -1.75425768     0.32838170     1.05137864
H     -2.38376723    -0.86972511    -2.93715833
H     -2.22320204    -2.09984072    -1.57960360
H     -4.17677478     0.34357878    -1.56965059
      20
Molecule      15403 -1916.00666471   CCCC1CC1C=O
C     -0.18050019     1.55036610     0.07700870
C     -0.17524025     0.03008159    -0.10127964
C      0.89752154    -0.45168644    -1.08854182
C      0.90440992    -1.96097974    -1.23523907
C      0.06483159    -2.66277823    -2.24820995
C      1.58425124    -2.69410366    -2.39596710
C      2.20403595    -1.95898204    -3.51893979
O      3.21868130    -2.29867327    -4.07833153
H      0.78496714     1.90824818     0.45119540
H     -0.37522715     2.06038459    -0.87302913
H     -0.95076547     1.86564006     0.78741703
H     -0.01310004    -0.45413206     0.87079558
H     -1.16024759    -0.30741385    -0.44754813
H      0.72875109     0.02695397    -2.06035789
H      1.88438904    -0.11126684    -0.74769866
H      1.02744046    -2.48521834    -0.28997272
H     -0.42674584    -3.59534789    -1.99641197
H     -0.47764949    -2.04950165    -2.96239624
H      2.09582115    -3.61910515    -2.15283157
H      1.65257424    -1.04725494    -3.84500132
      19
Molecule      15404 -1798.66051148   CCCC1CN1C=O
C     -0.12113766     1.38967912    -0.35682248
C     -0.12338617    -0.13539042    -0.22590175
C     -1.51850188    -0.70326941     0.07048043
C     -1.53869867    -2.20423453     0.26316238
C     -2.79322047    -2.99641118     0.01654735
N     -1.66036096    -3.11329859    -0.86971034
C     -1.68362207    -2.79305160    -2.21293695
O     -2.60725074    -3.00826373    -2.96068498
H      0.88366468     1.76899126    -0.56497488
H     -0.77668578     1.71823268    -1.17075140
H     -0.47371098     1.86657882     0.56448825
H      0.26603500    -0.58491657    -1.14787030
H      0.56532527    -0.43860479     0.57335482
H     -1.90811699    -0.23880790     0.98658396
H     -2.21384436    -0.43142285    -0.73438081
H     -0.86642574    -2.57070638     1.03909192
H     -3.01563264    -3.86717927     0.62706564
H     -3.66129656    -2.46631006    -0.36819838
H     -0.71438421    -2.38046790    -2.55302464
      19
Molecule      15405 -1791.26907744   CCCC1NC1C=O
C      0.08938900     1.53029840    -0.04915086
C     -0.02880235     0.00669343     0.03552818
C     -1.45733008    -0.49632724    -0.21387588
C     -1.54721404    -2.00443393    -0.13449625
N     -1.71930998    -2.60842575     1.18020177
C     -2.80105291    -2.77504790     0.18420692
C     -4.08928932    -2.10191220     0.50715420
O     -5.14789299    -2.42299690     0.02695918
H      1.11664949     1.86040897     0.13291037
H     -0.20876234     1.89688784    -1.03766578
H     -0.55354333     2.01801451     0.69171549
H      0.65066516    -0.45614817    -0.69286587
H      0.29807001    -0.33841531     1.02394855
H     -2.13348530    -0.04738923     0.52088608
H     -1.79949306    -0.16908852    -1.20459905
H     -0.88849800    -2.52241864    -0.83314837
H     -1.19522132    -3.47415376     1.26957350
H     -2.92316211    -3.73188941    -0.31794080
H     -4.00331421    -1.27438794     1.24379273
      18
Molecule      15406 -1727.28381941   CCCC1OC1C=O
C      0.10896307     1.47453290     0.47683346
C     -0.03681491    -0.02985975     0.23756526
C     -1.46530799    -0.43442937    -0.15608579
C     -1.57809795    -1.91962133    -0.40552755
O     -1.66524499    -2.78438446     0.71952060
C     -2.79053295    -2.74498484    -0.16714198
C     -4.04631318    -2.16007893     0.39099980
O     -5.13853698    -2.39389603    -0.06062614
H      1.13512350     1.73355800     0.75397997
H     -0.14877479     2.04628557    -0.42157721
H     -0.54961436     1.81267806     1.28427622
H      0.65825797    -0.34777358    -0.55056227
H      0.24956665    -0.58196355     1.14051554
H     -2.16382353    -0.12988467     0.62954510
H     -1.76306781     0.09528332    -1.07082619
H     -0.91710160    -2.29659692    -1.19036678
H     -2.94344498    -3.62919376    -0.78478161
H     -3.89617210    -1.49929814     1.27140339
      19
Molecule      15407 -1785.47026244   CCCN1CC1C=O
C      0.25951168     1.54923767     0.17155616
C      0.04743043     0.03470190     0.23481302
C     -1.35356386    -0.37901087    -0.21944122
N     -1.47680727    -1.83836483    -0.17620361
C     -2.09784397    -2.44620146     0.97021553
C     -2.77585097    -2.49916583    -0.37552886
C     -4.04291695    -1.74294453    -0.54650968
O     -4.96735679    -2.14004751    -1.21328995
H      1.26657616     1.81981215     0.50175636
H      0.13200998     1.92650571    -0.84909985
H     -0.45348267     2.08082807     0.81167843
H      0.78263611    -0.48181671    -0.39187485
H      0.20940812    -0.32260581     1.25952556
H     -2.10179025     0.13603943     0.40474344
H     -1.51964890    -0.05901663    -1.25506777
H     -1.64265530    -3.35227070     1.36087993
H     -2.54420982    -1.79327772     1.72185929
H     -2.73478594    -3.41675122    -0.95680333
H     -4.10071991    -0.77436982    -0.00358248
      18
Molecule      15408 -1726.15806743   CCOC1CC1C=O
C      0.08475111     1.46011240     0.19605768
C     -0.12490673    -0.01212267     0.49997152
O      1.13820575    -0.58558622     0.82564516
C      1.08283274    -1.94591158     1.07333323
C      2.15847695    -2.52092369     1.90504295
C      0.73714527    -2.46300221     2.47980492
C      0.47179422    -1.49911678     3.56825179
O     -0.31162262    -1.68617521     4.46893171
H      0.77454655     1.58597978    -0.64308984
H     -0.86774913     1.93201238    -0.06182632
H      0.50259055     1.97633496     1.06490514
H     -0.82315226    -0.14532647     1.34013126
H     -0.55472395    -0.53475721    -0.36899034
H      0.68035365    -2.54355288     0.25384244
H      2.56107302    -3.49654676     1.66094010
H      2.87220803    -1.81828514     2.32266894
H      0.17511403    -3.38784777     2.54837844
H      1.06301146    -0.55897104     3.50320335
      18
Molecule      15409 -1721.41346833   COCC1CC1C=O
C      0.07697128     1.36566838     0.19046119
O     -0.01220823    -0.03845880     0.24834357
C     -1.26712073    -0.52428754    -0.17684325
C     -1.21388916    -2.03081796    -0.12233342
C     -1.58633227    -2.78382931     1.10664407
C     -2.47379640    -2.89861639    -0.12944175
C     -3.82992088    -2.30659440    -0.09041022
O     -4.77934232    -2.74332585    -0.69373379
H      1.07745533     1.64342960     0.53006924
H     -0.06942878     1.74335236    -0.83397271
H     -0.66705768     1.85028847     0.84268237
H     -2.06903018    -0.12726637     0.46706187
H     -1.48197418    -0.18481769    -1.20477239
H     -0.40004070    -2.44179225    -0.71255979
H     -1.01716308    -3.66060530     1.39178989
H     -1.98609370    -2.21526016     1.94107362
H     -2.42302677    -3.81480859    -0.70756273
H     -3.93453516    -1.41319436     0.56775084
      17
Molecule      15410 -1604.58375539   COCC1CN1C=O
C      0.58336429     1.11577760     0.12183802
O      0.44077149    -0.28438103     0.03142219
C      0.62202417    -0.77028360    -1.28061293
C      0.39727264    -2.25908046    -1.26996487
C      1.17915128    -3.13692164    -2.20986748
N      1.44403737    -3.14381886    -0.79286339
C      2.64095870    -2.75578663    -0.21179427
O      3.73445870    -3.03133883    -0.64235198
H      1.58804420     1.44426149    -0.18615268
H     -0.15701606     1.64042452    -0.50192744
H      0.42551958     1.39152356     1.16672366
H     -0.09242248    -0.29418721    -1.97396453
H      1.63806778    -0.54294209    -1.64592854
H     -0.61022593    -2.56257112    -0.99235840
H      0.71676906    -4.03105297    -2.61762691
H      1.92558132    -2.66897780    -2.84762342
H      2.47171804    -2.21483824     0.73640476
      17
Molecule      15411 -1595.69822131   COCC1NC1C=O
C      0.19687712     0.76774149     0.47676520
O     -0.32688094     0.31712201    -0.75730923
C     -1.51831695    -0.43095225    -0.64126409
C     -1.26252422    -1.84800928    -0.16913298
N     -1.37019582    -2.13861020     1.25540194
C     -2.34273725    -2.76699320     0.33699154
C     -3.75806442    -2.32582678     0.49112631
O     -4.70115913    -2.96639542     0.09979237
H      1.06533393     1.38842604     0.24352002
H     -0.53828081     1.37361958     1.02765453
H      0.51234647    -0.05869454     1.12689606
H     -2.23221130     0.06707349     0.03148460
H     -1.95329616    -0.45908687    -1.64651051
H     -0.47260970    -2.34650176    -0.73051327
H     -0.67817383    -2.82221518     1.54986485
H     -2.23752374    -3.81887186     0.08271465
H     -3.88069113    -1.35257948     1.01365235
      16
Molecule      15412 -1531.50588516   COCC1OC1C=O
C      0.07088175     1.31229677     0.46508321
O     -0.01739100    -0.06283585     0.16819211
C     -1.34505348    -0.50912328     0.02927952
C     -1.29224014    -1.97854139    -0.30307181
O     -1.34482315    -2.91787993     0.75785878
C     -2.44303340    -2.90408885    -0.16049041
C     -3.75470604    -2.44804715     0.39347941
O     -4.81321782    -2.71943306    -0.11265324
H      1.13176987     1.55971334     0.54226373
H     -0.38405489     1.92957389    -0.32556204
H     -0.42254098     1.55559431     1.41874194
H     -1.91821989    -0.34416420     0.95457394
H     -1.85709868     0.03469788    -0.78427864
H     -0.56994212    -2.22142114    -1.08368474
H     -2.51062038    -3.74964824    -0.84376259
H     -3.67573845    -1.84613003     1.32439602
      18
Molecule      15413 -1726.40718869   OCCC1CC1C=O
O      0.05850358     1.42070106     0.05834570
C      0.04358385     0.01017786     0.20093024
C     -1.32658739    -0.48464647    -0.25457658
C     -1.44111664    -1.99193968    -0.15142381
C     -1.91204547    -2.66569836     1.09436714
C     -2.78050005    -2.73178403    -0.15875197
C     -4.06967600    -2.00577764    -0.17099662
O     -5.05244367    -2.37851264    -0.76445080
H      0.91719074     1.74505580     0.34457251
H      0.83044754    -0.46351024    -0.40938315
H      0.21731616    -0.29188791     1.24623461
H     -2.08687671     0.01439050     0.35449006
H     -1.48793018    -0.15864767    -1.28868408
H     -0.67373587    -2.52587365    -0.70771182
H     -1.44664235    -3.58794029     1.42224574
H     -2.27292834    -2.03374255     1.90090139
H     -2.81279765    -3.67112199    -0.69996935
H     -4.08971994    -1.07091157     0.43445492
      17
Molecule      15414 -1608.96628152   OCCC1CN1C=O
O     -0.19423164     1.27540393    -0.30537860
C     -0.09692222    -0.13670587    -0.24822227
C     -1.49237861    -0.67523928     0.05730988
C     -1.52685647    -2.17253190     0.26393261
C     -2.79153872    -2.95036784     0.02454543
N     -1.65920821    -3.09424674    -0.85757006
C     -1.67472994    -2.79110552    -2.20558016
O     -2.59604585    -3.01116553    -2.95383830
H      0.67141497     1.63137027    -0.52563792
H      0.26825241    -0.55370057    -1.20039684
H      0.60480535    -0.46087822     0.53821368
H     -1.85143312    -0.18455737     0.97010074
H     -2.17582615    -0.38747611    -0.74959469
H     -0.86339654    -2.54038128     1.04660474
H     -3.02589176    -3.80866604     0.64796217
H     -3.65163158    -2.41308480    -0.36776379
H     -0.70133331    -2.38851924    -2.54657917
      17
Molecule      15415 -1601.78694569   OCCC1NC1C=O
O      0.22630360     1.34674157    -0.15838695
C      0.05608430    -0.04885473     0.01538519
C     -1.38171816    -0.50829929    -0.25432787
C     -1.51419303    -2.01054058    -0.13890602
N     -1.71912862    -2.57443443     1.18997995
C     -2.79192224    -2.73725210     0.18534013
C     -4.06621676    -2.02139113     0.47325940
O     -5.12692623    -2.33082249    -0.00863953
H     -0.28812308     1.79422087     0.52100698
H      0.73893061    -0.52077811    -0.70070190
H      0.36310731    -0.37455722     1.02098921
H     -2.05357316    -0.02027294     0.46013803
H     -1.67730718    -0.18269789    -1.25834958
H     -0.86318111    -2.56511101    -0.81603872
H     -1.21984255    -3.45108438     1.30972516
H     -2.93375058    -3.70313864    -0.29359971
H     -3.96729715    -1.17417731     1.18571827
      16
Molecule      15416 -1537.57515674   OCCC1OC1C=O
O      0.20847168     1.33865649    -0.18628085
C      0.03038309    -0.04902412     0.02989514
C     -1.38975364    -0.51944110    -0.31516194
C     -1.52268998    -2.01751354    -0.18329141
O     -1.67686246    -2.56431387     1.12100340
C     -2.76100114    -2.74223109     0.20142770
C     -4.02800356    -2.02218993     0.53107718
O     -5.10396173    -2.35688059     0.10591092
H     -0.31625358     1.81200825     0.46704523
H      0.75480390    -0.54799861    -0.62370163
H      0.27396573    -0.33664877     1.06344098
H     -2.10937209    -0.01457961     0.33767341
H     -1.61812553    -0.22396978    -1.34591897
H     -0.83758848    -2.58967827    -0.81388979
H     -2.90506617    -3.75333406    -0.17716633
H     -3.90266627    -1.15688348     1.21674026
      17
Molecule      15417 -1598.29548300   OCCN1CC1C=O
O      0.35257056     1.26970292    -0.36257995
C      0.16863189    -0.08980794    -0.03764235
C     -1.29815179    -0.39807533     0.26668413
N     -2.08329289    -0.01669479    -0.91376285
C     -2.56156514    -1.04256142    -1.80551907
C     -3.53321920    -0.23843642    -0.97982016
C     -4.27224136    -0.94361881     0.10127632
O     -5.42081303    -0.70677661     0.38160662
H     -0.35586677     1.48336254    -0.98401002
H      0.51654971    -0.75229434    -0.84891672
H      0.78084060    -0.30286258     0.84503652
H     -1.40933704    -1.45671511     0.54520470
H     -1.62920464     0.21959245     1.10826939
H     -2.49401860    -0.84466105    -2.87145648
H     -2.40945302    -2.08337763    -1.51840493
H     -4.09976761     0.56085731    -1.45020916
H     -3.69662822    -1.72923262     0.63835406
      22
Molecule      15418 -2031.44142410   CCC1CC1CCO
C     -0.41037830     1.50642337     0.27245611
C      0.19019714     0.14412321    -0.09506251
C      0.89275293    -0.51269905     1.07668177
C      0.13149663    -1.35275392     2.07583584
C      1.15499450    -1.99920034     1.16714462
C      0.74125103    -2.98272025     0.09266999
C      0.61706217    -4.40432200     0.63130869
O      0.24088863    -5.24921512    -0.44661483
H      0.36435194     2.19852861     0.62091351
H     -0.90616585     1.96751133    -0.58759353
H     -1.14854012     1.40676434     1.07521623
H     -0.60392356    -0.50974189    -0.47207942
H      0.89924841     0.27051722    -0.92418642
H      1.67930459     0.10793996     1.50224005
H      0.34957012    -1.25111300     3.13348088
H     -0.91491151    -1.54943275     1.85791863
H      2.09677874    -2.25934130     1.64692338
H     -0.22070442    -2.70178692    -0.34815581
H      1.47109260    -2.98724185    -0.72669924
H      1.57862954    -4.72073844     1.06873037
H     -0.13055119    -4.42790109     1.44015732
H      0.15602494    -6.14576900    -0.10996141
      22
Molecule      15419 -2026.41381823   CCC1CC1COC
C     -0.09928612     1.55367505    -0.44662458
C     -0.00930185     0.16265091     0.19269169
C     -1.35097942    -0.54484093     0.21799725
C     -1.83200860    -1.36212707    -0.95692002
C     -1.51558661    -2.04273077     0.35308482
C     -0.34740303    -2.98463389     0.47025200
O     -0.76531231    -4.26984549     0.05111776
C      0.24507837    -5.23826451     0.17955252
H      0.87440369     2.05356591    -0.45000775
H     -0.45012410     1.48790373    -1.48178270
H     -0.80082830     2.19386119     0.09973132
H      0.72408863    -0.43829260    -0.35661585
H      0.37750799     0.25743647     1.21619602
H     -2.12213178     0.03179854     0.72544570
H     -2.86710417    -1.28714688    -1.27104803
H     -1.13206710    -1.51877193    -1.77285254
H     -2.37082260    -2.36838106     0.93903305
H      0.50175160    -2.64451248    -0.14483730
H      0.01141485    -3.02925723     1.51405743
H      1.12801803    -4.99657989    -0.43481244
H      0.57963948    -5.34822906     1.22421155
H     -0.16789554    -6.19168167    -0.15956599
      21
Molecule      15420 -1904.35569640   CCC1CN1CCO
C      0.33548104    -2.79685498     0.17445769
C     -0.06554151    -1.47094998     0.83226276
C     -1.54930735    -1.19896098     0.68171774
C     -2.52644245    -1.62646849     1.72063027
N     -2.26908159    -0.20456579     1.48083791
C     -1.56350499     0.54886939     2.51730098
C     -2.56766390     1.43336451     3.25554625
O     -3.61186710     0.67921318     3.84575826
H      1.41207459    -2.97092637     0.26116240
H     -0.18267027    -3.64058338     0.64173615
H      0.08201438    -2.80151421    -0.89128387
H      0.21347068    -1.48720208     1.89065448
H      0.50122711    -0.65012570     0.37291284
H     -1.88536952    -1.21625539    -0.35593671
H     -3.51410186    -1.99071310     1.44759509
H     -2.12137687    -2.06196573     2.63354651
H     -1.05045137    -0.09925909     3.24483959
H     -0.80712208     1.18596354     2.04198480
H     -2.06559080     1.96366813     4.07196188
H     -2.96622368     2.18463673     2.55705585
H     -4.08025265     0.25588428     3.11824541
      21
Molecule      15421 -1903.64974825   CCC1NC1COC
C      0.46077740     1.52657882     0.13932876
C     -0.22263657     0.18386838    -0.14263244
C      0.39758394    -0.52705438    -1.32658506
N      1.64500758    -1.27290027    -1.08581029
C      0.43946327    -2.00217510    -1.51382179
C     -0.14956624    -2.99646886    -0.54852345
O      0.39628421    -4.26596400    -0.84470164
C     -0.08395049    -5.27734838     0.00566604
H      1.52271873     1.37664015     0.35712083
H      0.38617037     2.19892811    -0.72301278
H      0.00529382     2.03263948     0.99589207
H     -0.15375758    -0.45344459     0.74410584
H     -1.29095309     0.34205568    -0.34039947
H      0.34535276     0.04932955    -2.25169786
H      2.29237645    -1.16484885    -1.86120698
H      0.40842424    -2.35699996    -2.54310218
H      0.08372369    -2.70687217     0.48671878
H     -1.24939553    -3.02277949    -0.65154442
H      0.38398230    -6.21551486    -0.30299973
H      0.17184159    -5.08323443     1.05962319
H     -1.17870791    -5.38711773    -0.06413680
      20
Molecule      15422 -1847.01701867   CCC1OC1CCO
C      0.55883473     1.36902663     0.26728800
C     -0.28870140     0.16043665    -0.15021676
C      0.26707707    -0.51135466    -1.38301681
O      1.45934995    -1.29338920    -1.22781145
C      0.25940976    -1.95940895    -1.65127528
C     -0.30824691    -3.01599406    -0.73640891
C      0.54480164    -4.28144535    -0.74103663
O     -0.08815504    -5.22935229     0.10455308
H      1.58413855     1.05915967     0.48995262
H      0.60099420     2.11899399    -0.53013186
H      0.14577082     1.85076414     1.15826276
H     -0.34064591    -0.55509391     0.67492498
H     -1.31740993     0.47948716    -0.36334122
H      0.29615597     0.14005891    -2.26141321
H      0.28556146    -2.25400428    -2.70422857
H     -0.38213352    -2.65060153     0.29081180
H     -1.32247623    -3.27351628    -1.06631502
H      0.63868753    -4.66428988    -1.77092123
H      1.55724714    -4.03482946    -0.38831388
H      0.47097432    -6.01011504     0.15167181
      20
Molecule      15423 -1840.92829429   CCC1OC1COC
C     -0.14279531     1.45732849    -0.51031815
C     -0.02351739     0.18429584     0.33674838
C     -1.33552053    -0.56341091     0.40713424
O     -1.74705533    -1.28958800    -0.75757817
C     -1.48383072    -2.02613059     0.44107564
C     -0.32961091    -2.99390505     0.43604368
O     -0.82743499    -4.26073301     0.06433751
C      0.17100609    -5.25147349     0.03289624
H      0.80914057     1.99455907    -0.55147811
H     -0.44128821     1.21007746    -1.53330121
H     -0.89463017     2.13867559    -0.09721088
H      0.75548926    -0.46289070    -0.07684760
H      0.28393374     0.44200665     1.35879796
H     -2.14552672     0.01381678     0.86191967
H     -2.37651148    -2.43696250     0.91586455
H      0.44738814    -2.65838137    -0.26641287
H      0.12371968    -3.04033925     1.44305815
H      0.95843685    -5.01679177    -0.70087461
H      0.64932551    -5.38173260     1.01728754
H     -0.30911353    -6.19018559    -0.25341579
      24
Molecule      15424 -2220.66941452   CCCC1CC1CC
C      0.12727708     1.54487117    -0.22583950
C      0.26281682     0.02348418    -0.12417187
C      0.43937498    -0.47029913     1.31874503
C      0.56080926    -1.97816332     1.41112909
C      1.89765320    -2.66804563     1.25364778
C      1.18468009    -2.69626533     2.58674528
C      1.75452224    -1.98412836     3.79772831
C      2.76800454    -2.84588741     4.56058833
H      1.01591445     2.04914928     0.17038995
H     -0.00236240     1.86738078    -1.26378540
H     -0.73637303     1.90469332     0.34472379
H     -0.62367103    -0.45417476    -0.56221934
H      1.11624965    -0.31503421    -0.72524163
H      1.32599299     0.00809780     1.75222814
H     -0.41421192    -0.12947603     1.92204863
H     -0.28187738    -2.50026810     0.96134872
H      1.96199736    -3.57658099     0.66463870
H      2.77465003    -2.03044490     1.17767647
H      0.71338480    -3.64545521     2.83615950
H      2.23585928    -1.04846196     3.49199046
H      0.93756679    -1.69856044     4.47414131
H      3.16291575    -2.31743009     5.43412516
H      2.30866014    -3.77601035     4.91346121
H      3.61277066    -3.11840309     3.91925050
      22
Molecule      15425 -2030.87917562   CCCC1CC1CO
C     -0.24513295     1.53027146     0.04981046
C     -0.19141335     0.01090589    -0.12846161
C      0.92444751    -0.44461012    -1.07951830
C      0.97512227    -1.95221569    -1.23588890
C      0.13435097    -2.66559937    -2.26805887
C      1.63823828    -2.66040423    -2.39692038
C      2.31232619    -1.92757731    -3.52633134
O      2.32019039    -2.78768330    -4.66072995
H      0.69785862     1.91550332     0.45386235
H     -0.42401941     2.03533686    -0.90613400
H     -1.04559683     1.82482276     0.73572454
H     -0.04881711    -0.46878252     0.84895559
H     -1.15464646    -0.35390255    -0.50671540
H      0.77608937     0.03345876    -2.05542852
H      1.88946260    -0.07652670    -0.70295680
H      1.07776996    -2.47198197    -0.28518990
H     -0.36523827    -3.59050679    -2.00225159
H     -0.42020726    -2.04878273    -2.96956242
H      2.13915781    -3.59327057    -2.15180479
H      1.78019296    -0.99047470    -3.74906340
H      3.34053217    -1.65618707    -3.23527932
H      2.82043218    -2.35323590    -5.35803192
      22
Molecule      15426 -2027.64624683   CCCC1CC1OC
C     -0.20579949     1.53815987    -0.10090428
C     -0.25439112     0.02023750    -0.29380804
C      1.02075912    -0.54140078    -0.93571096
C      0.98048889    -2.04503127    -1.11633031
C      0.28158630    -2.65655189    -2.31998944
C      1.78531733    -2.72114610    -2.18367930
O      2.57893715    -1.91202474    -2.99310061
C      2.78924150    -2.45702793    -4.27900165
H      0.62886227     1.82881165     0.54699566
H     -0.07253638     2.05388336    -1.05854650
H     -1.12711225     1.91452370     0.35486651
H     -0.41870877    -0.46799671     0.67610810
H     -1.11759827    -0.24722248    -0.91645771
H      1.19093650    -0.06627505    -1.90767810
H      1.88742235    -0.27492238    -0.31523331
H      0.88999902    -2.60473564    -0.18785883
H     -0.30318692    -3.56205756    -2.19911543
H     -0.10408860    -1.96198171    -3.05998043
H      2.23270877    -3.69074539    -1.95569614
H      3.30425915    -3.42870098    -4.22784612
H      1.84278388    -2.59753017    -4.82081236
H      3.41801312    -1.75307692    -4.82945691
      23
Molecule      15427 -2092.35376826   CCCC1CN1CC
C     -5.05262700     0.03585866    -0.73739892
C     -4.19837295    -1.19601578    -0.42741370
C     -2.77525046    -1.09799688    -0.99530238
C     -1.93841357    -2.31114719    -0.63834828
C     -1.84851660    -3.49212552    -1.54670130
N     -0.67786724    -2.65756076    -1.29482135
C     -0.16864495    -1.84315156    -2.39366526
C      0.91660846    -2.60540572    -3.15113398
H     -6.05898651    -0.06054057    -0.31816389
H     -4.60344857     0.94412931    -0.32051359
H     -5.15521596     0.18516020    -1.81808998
H     -4.14348459    -1.34055365     0.65955838
H     -4.68355574    -2.09492387    -0.82820197
H     -2.82945001    -0.97102449    -2.08205819
H     -2.29227775    -0.19266527    -0.60104483
H     -1.90884035    -2.50654226     0.43462150
H     -1.81289169    -4.50652488    -1.15705659
H     -2.33741407    -3.39872577    -2.51753697
H     -0.95478524    -1.53166855    -3.10165059
H      0.25263866    -0.92663060    -1.96271431
H      1.33357106    -1.99031971    -3.95482640
H      1.72548402    -2.89442074    -2.47443360
H      0.51021715    -3.51823977    -3.59912006
      21
Molecule      15428 -1910.37037466   CCCC1NC1CO
C     -0.35660121     1.47078208    -0.02136461
C     -0.20676165    -0.04165352    -0.20090763
C      1.02882877    -0.42901442    -1.02521378
C      1.15016894    -1.92683380    -1.19700741
N      0.35219095    -2.55384082    -2.26864141
C      1.82894418    -2.62150816    -2.32482018
C      2.44072966    -1.94231417    -3.52869961
O      2.10858457    -2.63836156    -4.71909568
H      0.51060617     1.89786456     0.49482849
H     -0.44563125     1.97653032    -0.98926314
H     -1.24708776     1.71689133     0.56537443
H     -0.15223492    -0.52537825     0.78369960
H     -1.09739818    -0.44876673    -0.69479718
H      0.97040887     0.05264746    -2.00622670
H      1.93541427    -0.04756832    -0.53545513
H      1.18333436    -2.46694380    -0.24954012
H     -0.03371119    -3.44081505    -1.95845170
H      2.27930059    -3.58585181    -2.09316014
H      2.12134495    -0.89259329    -3.58255183
H      3.53360137    -1.95415334    -3.45686920
H      1.14553864    -2.69871141    -4.72188409
      22
Molecule      15429 -2036.42071174   CCCC1OC1CC
C     -0.41807299     1.46440227    -0.11776751
C     -0.22712744    -0.04585273    -0.27405491
C      1.11194115    -0.41690461    -0.92778737
C      1.28197745    -1.91140732    -1.05877573
O      0.50496560    -2.57849854    -2.06457820
C      1.93467283    -2.60968179    -2.17929888
C      2.54793515    -1.95206830    -3.39266201
C      2.33357784    -2.78894727    -4.66035973
H      0.36986935     1.90236975     0.50550839
H     -0.38870009     1.97027730    -1.08931360
H     -1.37985995     1.69802285     0.34920327
H     -0.29608471    -0.52964292     0.70921254
H     -1.03864699    -0.46594996    -0.87960973
H      1.18133895     0.05934417    -1.91089764
H      1.94071708    -0.02260568    -0.32312946
H      1.27848231    -2.43762090    -0.09965003
H      2.35926423    -3.59256974    -1.95390473
H      2.12146712    -0.95514436    -3.53421591
H      3.62219303    -1.81818152    -3.20914990
H      1.26522504    -2.92179952    -4.85481631
H      2.78300375    -2.30584360    -5.53291093
H      2.78199777    -3.78342089    -4.55995625
      20
Molecule      15430 -1847.41674220   CCCC1OC1CO
C      0.11213202     1.45565597     0.33756097
C     -0.11052133    -0.05786335     0.30234045
C     -1.38615976    -0.45809097    -0.45319749
C     -1.57246085    -1.95638200    -0.48804867
O     -2.00604197    -2.60060004     0.71871579
C     -2.85692387    -2.67488797    -0.43959260
C     -4.21466265    -2.03681861    -0.28290458
O     -5.03473190    -2.80991860     0.57873350
H      1.02611807     1.71015924     0.88274958
H      0.20173781     1.86791226    -0.67383210
H     -0.72221073     1.96779192     0.82960170
H      0.75463527    -0.54721431    -0.16414170
H     -0.17106562    -0.45176353     1.32366423
H     -2.25210918     0.02170005     0.01322901
H     -1.33540906    -0.08951172    -1.48713608
H     -0.75217949    -2.48732836    -0.97906448
H     -2.89285642    -3.67118035    -0.88508948
H     -4.11851307    -1.00460137     0.07882138
H     -4.72719849    -2.00846172    -1.25087120
H     -4.55392517    -2.89729248     1.40981715
      21
Molecule      15431 -1902.69154129   CCCN1CC1CO
C     -0.06882476     1.52580813    -0.23256137
C      0.16924906     0.01946001    -0.10145040
C      0.47555491    -0.40410344     1.33581143
N      0.62704162    -1.85650462     1.41454844
C      1.95942465    -2.42432633     1.22219502
C      1.30585237    -2.45793968     2.56014612
C      1.85453130    -1.67015584     3.73443552
O      2.87143894    -0.76806005     3.32011296
H      0.80707132     2.09792123     0.09371737
H     -0.28093140     1.80626126    -1.26880389
H     -0.91918697     1.84882925     0.37887031
H     -0.70687556    -0.53753368    -0.45260010
H      1.00476890    -0.28157428    -0.74614902
H      1.35943841     0.13490002     1.70712462
H     -0.36848479    -0.12666343     1.98204487
H      2.01430643    -3.32142947     0.61039784
H      2.79552366    -1.73745501     1.11529107
H      0.84034554    -3.38801955     2.88621788
H      1.03030225    -1.13159096     4.22963378
H      2.25045573    -2.39419626     4.46455222
H      3.07708795    -0.18972633     4.06059461
      21
Molecule      15432 -1903.00655104   CCN1CC1CCO
C     -0.21411378     1.58440246    -0.29107103
C     -0.48749487     0.08334800    -0.36370879
N      0.44931881    -0.55112364    -1.28505874
C      1.71401700    -1.02978065    -0.73748404
C      0.69314793    -1.99652309    -1.23316240
C     -0.01272874    -2.95036127    -0.29105170
C     -1.36072905    -3.42219145    -0.82828073
O     -1.87650078    -4.37946481     0.08377946
H      0.78900645     1.77882602     0.10249775
H     -0.27902873     2.03523097    -1.28519262
H     -0.93691485     2.07767037     0.36627822
H     -0.45048832    -0.34066517     0.65379755
H     -1.50137913    -0.08949257    -0.74522505
H      2.60812352    -0.80952172    -1.31540435
H      1.84988992    -0.97732155     0.34343320
H      0.85141255    -2.41650581    -2.22754277
H      0.62138860    -3.83337072    -0.14344397
H     -0.15778051    -2.50630386     0.69782428
H     -2.04334763    -2.56478752    -0.93718721
H     -1.22457504    -3.85760286    -1.83204302
H     -2.73005280    -4.67788980    -0.24307483
      21
Molecule      15433 -1898.09503443   CCN1CC1COC
C      0.29552270     1.65648973    -0.03084894
C     -0.22703082     0.22681860    -0.14875072
N      0.48579642    -0.47886949    -1.21417298
C      1.71467975    -1.18840589    -0.86446106
C      0.48692788    -1.93916878    -1.24808045
C     -0.25390629    -2.82082206    -0.26162260
O      0.19956363    -2.63220228     1.06213995
C     -0.47908666    -3.44535853     1.99085835
H      1.35168275     1.66236467     0.25865206
H      0.20560368     2.18049946    -0.98672365
H     -0.26494473     2.21221364     0.72755588
H     -0.15097208    -0.28641064     0.82000259
H     -1.28932721     0.24543002    -0.42405923
H      2.54271365    -1.08659793    -1.56161477
H      1.99385177    -1.23474421     0.18546407
H      0.41862155    -2.33707168    -2.26056742
H     -1.33976096    -2.62655088    -0.32138373
H     -0.10507990    -3.87193307    -0.56416962
H     -0.34671904    -4.51512190     1.76490717
H     -0.05772899    -3.23701809     2.97697724
H     -1.55900138    -3.23050547     2.01106928
      22
Molecule      15434 -2030.96953698   CCOC1CC1CC
C      0.14454952     1.50061646     0.05397562
C      0.52604902     0.03083639     0.01624958
O      0.09449337    -0.57489726     1.22430789
C      0.37839577    -1.93587015     1.29263457
C      1.75737787    -2.38555307     1.71912940
C      0.56817233    -2.53196526     2.65400784
C      0.46942615    -1.68289193     3.90528741
C      1.28716079    -2.24962498     5.07090701
H      0.62250911     1.99997942     0.90175526
H      0.46072051     2.00026987    -0.86661606
H     -0.93834177     1.61403029     0.15721880
H      0.05315383    -0.47009892    -0.84467762
H      1.61450658    -0.09007861    -0.09866236
H     -0.13674741    -2.53277210     0.53736839
H      2.19464476    -3.26733843     1.26328574
H      2.46626976    -1.59866671     1.95812766
H      0.18441909    -3.54351894     2.76902044
H      0.79697941    -0.66513077     3.67245183
H     -0.58445249    -1.60017590     4.20081739
H      1.19526010    -1.62084690     5.96221631
H      0.95162680    -3.25779800     5.33910490
H      2.34914368    -2.31451268     4.81141010
      20
Molecule      15435 -1844.11604239   CCOC1CC1CO
C     -0.25094034     1.36011386     0.45640970
C      0.16810222    -0.08366785     0.24221290
O      0.20383918    -0.73330419     1.50610427
C      0.56499691    -2.08103611     1.44371027
C      2.02310161    -2.46888866     1.41797158
C      1.19603848    -2.64162249     2.68053030
C      1.40990239    -1.70024404     3.85186329
O      0.18625181    -1.28832621     4.43611166
H      0.46071521     1.87465290     1.10841134
H     -0.29099323     1.89005420    -0.49975170
H     -1.23979340     1.40911632     0.92129200
H     -0.54285693    -0.60142620    -0.42120605
H      1.15872751    -0.14072652    -0.23313176
H     -0.13799031    -2.70187004     0.88689486
H      2.32104047    -3.34512126     0.85276180
H      2.74839695    -1.66140245     1.42035210
H      0.89836530    -3.65025674     2.95079112
H      1.97565230    -2.20423891     4.64244737
H      2.00363634    -0.83496095     3.52395097
H     -0.28485548    -0.81558054     3.73930282
      20
Molecule      15436 -1833.95854662   CCOC1CC1OC
C     -0.09548084     1.48228872     0.09525299
C     -0.29693164     0.02262715     0.46325269
O     -1.03563579    -0.59967664    -0.57654300
C     -1.25857681    -1.94859605    -0.35865018
C     -2.41579548    -2.38217684     0.52704707
C     -2.47173984    -2.55886495    -0.98133267
O     -3.29161741    -1.73171810    -1.73213004
C     -4.63475978    -2.16853701    -1.75708824
H      0.47214877     1.99744140     0.87602913
H      0.45165844     1.56826062    -0.84775656
H     -1.06011219     1.98380226    -0.02312926
H      0.67449061    -0.48368213     0.59057544
H     -0.83769340    -0.07136256     1.41798966
H     -0.35344455    -2.55944752    -0.33402931
H     -2.31232443    -3.24733380     1.17293306
H     -3.02362724    -1.57310464     0.91814654
H     -2.37357220    -3.57395009    -1.37258622
H     -5.19133981    -1.45891841    -2.37357404
H     -4.72729297    -3.17308850    -2.19836184
H     -5.07280830    -2.19341664    -0.74873269
      20
Molecule      15437 -1838.22184595   COC1CC1CCO
C      0.13291947     1.09308849    -0.51325029
O     -0.17273846     0.17631104     0.51714122
C     -1.37634739    -0.49111131     0.31158420
C     -1.40868877    -1.69771186    -0.59666209
C     -1.51437507    -1.85632102     0.91289351
C     -0.38076986    -2.47912073     1.69928307
C     -0.41650654    -4.00258712     1.66073731
O      0.66327769    -4.48366895     2.44768201
H      1.08743545     1.55902753    -0.25752332
H      0.22350382     0.59312273    -1.48832908
H     -0.63466710     1.87762139    -0.59792449
H     -2.25109893     0.16221078     0.31735924
H     -2.28097775    -1.87444120    -1.21656358
H     -0.46377083    -1.98369899    -1.04813039
H     -2.50722285    -2.08961717     1.29113299
H      0.58009775    -2.13128542     1.31035646
H     -0.42759067    -2.15633621     2.74632619
H     -1.38368914    -4.36317039     2.04949645
H     -0.33823257    -4.34813022     0.61742920
H      0.64990606    -5.44459941     2.42061815
      20
Molecule      15438 -1836.51941276   COCC1CC1CO
C     -0.30065592     1.33901350    -0.03669624
O     -0.24978985    -0.05893509    -0.17596505
C      0.81469713    -0.48875195    -1.00151649
C      0.80995605    -1.99488009    -1.02878408
C     -0.04474346    -2.75243694    -2.01318420
C      1.45728173    -2.80625439    -2.13002633
C      2.16684930    -2.18838576    -3.30701371
O      2.17216068    -3.14828423    -4.35700874
H      0.62149253     1.74142195     0.41368478
H     -0.45352441     1.84381126    -1.00465742
H     -1.14342880     1.57342653     0.61837074
H      0.69954295    -0.07076709    -2.01527139
H      1.77357660    -0.10974902    -0.60489981
H      0.88775626    -2.42423238    -0.03378521
H     -0.57712580    -3.63434327    -1.67601145
H     -0.57770736    -2.16854694    -2.75749998
H      1.92804216    -3.73029514    -1.80554468
H      1.65857178    -1.26449526    -3.62278464
H      3.19622458    -1.91398899    -3.02325697
H      2.69647346    -2.79358363    -5.08121862
      20
Molecule      15439 -1833.40947583   COCC1CC1OC
C      0.36200021     1.35258614    -0.08816498
O      0.48122361    -0.04785161    -0.07483290
C      0.30214212    -0.59460993     1.21834810
C      0.39452582    -2.09387436     1.12324826
C      1.75770450    -2.75919443     1.07507949
C      0.87757223    -2.89839361     2.29231189
O      1.20041544    -2.20558498     3.45728081
C      2.17686804    -2.86626593     4.23650231
H      1.11356862     1.83576380     0.55745991
H      0.51600077     1.68628873    -1.11754554
H     -0.63451410     1.68436185     0.24671939
H      1.06187671    -0.20983234     1.91464697
H     -0.68211722    -0.29841854     1.62071763
H     -0.38904828    -2.54804332     0.52389792
H      1.90556383    -3.61440398     0.42515426
H      2.61585855    -2.10156985     1.16641477
H      0.40674656    -3.86683515     2.47160033
H      1.83039005    -3.85920533     4.56144938
H      3.11894449    -2.99321977     3.68434484
H      2.35684124    -2.24851960     5.11943477
      19
Molecule      15440 -1715.44271573   COCC1NC1CO
C      0.24066764     1.30119177    -0.28790244
O      0.25152482    -0.09613252    -0.12476710
C      0.49935702    -0.48962038     1.20854941
C      0.49294304    -1.99588737     1.24992530
N      1.78539386    -2.68934623     1.12327780
C      1.01464790    -2.81259649     2.37741828
C      1.71216647    -2.25807157     3.59950855
O      2.82604525    -3.06170510     3.94835031
H      1.20885544     1.75262465    -0.01901813
H      0.03660859     1.50633111    -1.34157723
H     -0.54065356     1.77933544     0.32504093
H      1.46928538    -0.10208160     1.55328441
H     -0.28215682    -0.08691745     1.87749936
H     -0.35155644    -2.41879300     0.70805746
H      1.68759785    -3.52541937     0.55462586
H      0.51235015    -3.76260390     2.55393020
H      2.01328331    -1.21485312     3.42846164
H      1.03727101    -2.27242484     4.46198294
H      3.37619993    -3.10270559     3.15675091
      18
Molecule      15441 -1651.84525856   COCC1OC1CO
C      0.10583556     1.28961689     0.38246766
O     -0.02549947    -0.10795982     0.27494465
C     -1.28950731    -0.50353875    -0.20830169
C     -1.29786032    -2.00850264    -0.28805533
O     -1.77715108    -2.74173345     0.84303571
C     -2.51119352    -2.83307064    -0.38948868
C     -3.92651625    -2.30977097    -0.34201166
O     -4.76319212    -3.19429675     0.38335884
H      1.11220382     1.49459116     0.75459557
H     -0.02268198     1.78809997    -0.59179067
H     -0.62715885     1.71672872     1.08487791
H     -2.09130344    -0.14965745     0.45630093
H     -1.47002840    -0.07647176    -1.21139181
H     -0.38066947    -2.41201201    -0.71965690
H     -2.41947017    -3.80413894    -0.87956570
H     -3.94973563    -1.29663492     0.08253694
H     -4.33903605    -2.25916532    -1.35578017
H     -4.37002659    -3.29212944     1.25819989
      20
Molecule      15442 -1841.64616512   OCCC1CC1CO
O      0.05541625     1.40521619     0.15902858
C      0.01394144    -0.01022996     0.26432672
C     -1.33891910    -0.47955728    -0.26159130
C     -1.47576314    -1.98760626    -0.20891499
C     -1.95348478    -2.69310523     1.03963571
C     -2.80486289    -2.70990772    -0.20557136
C     -4.12722294    -1.99064918    -0.24454550
O     -5.10889025    -2.85732682     0.31338903
H      0.90293286     1.70707873     0.49806517
H      0.82221639    -0.47784822    -0.32224546
H      0.13780606    -0.33991984     1.30809176
H     -2.11979507     0.00823159     0.33085046
H     -1.45230926    -0.11683327    -1.29089897
H     -0.69472340    -2.50625270    -0.76149455
H     -1.46489237    -3.60899296     1.35279731
H     -2.29790430    -2.07120458     1.86087658
H     -2.82716368    -3.64815788    -0.75341553
H     -4.06948791    -1.04826433     0.32035810
H     -4.38116396    -1.73095374    -1.28538529
H     -5.96624535    -2.43104317     0.22162614
      19
Molecule      15443 -1720.85310238   OCCC1NC1CO
O      0.04896386     1.34736943     0.32761226
C     -0.06121335    -0.06584674     0.39216054
C     -1.34003138    -0.46670058    -0.33636714
C     -1.52657511    -1.96627803    -0.35116032
N     -2.08216099    -2.59521756     0.86432570
C     -2.83529252    -2.67254304    -0.40566134
C     -4.19069696    -2.00445714    -0.37432154
O     -5.08182460    -2.72010475     0.46564984
H      0.82261733     1.61260603     0.83307360
H      0.80712221    -0.55514931    -0.08105943
H     -0.11275093    -0.42127150     1.43260900
H     -2.18302901     0.02369799     0.15643669
H     -1.29522471    -0.08699743    -1.36441574
H     -0.70619379    -2.50102459    -0.83198732
H     -1.61662534    -3.47742395     1.05666110
H     -2.83742558    -3.63757748    -0.91058823
H     -4.09690196    -0.95867550    -0.05221860
H     -4.63806698    -2.00657075    -1.37398851
H     -4.64377379    -2.77326625     1.32359314
      18
Molecule      15444 -1657.89821490   OCCC1OC1CO
O      0.04638000     1.32095563     0.32359470
C     -0.09645330    -0.08781752     0.40337170
C     -1.32671792    -0.47157660    -0.41458756
C     -1.53398809    -1.96590883    -0.43673469
O     -2.02475919    -2.58819120     0.76058500
C     -2.83435142    -2.65605482    -0.42664836
C     -4.18258646    -1.98652629    -0.32981434
O     -5.05852980    -2.74216859     0.49105468
H      0.78928570     1.58037748     0.87614207
H      0.79248167    -0.60431125     0.00442608
H     -0.23328668    -0.42451453     1.44194685
H     -2.19595667     0.04320254     0.00150207
H     -1.19307871    -0.11079436    -1.44192813
H     -0.70885919    -2.51969623    -0.89254929
H     -2.87468365    -3.65528169    -0.86482924
H     -4.07864916    -0.95754662     0.03831881
H     -4.64938908    -1.94513343    -1.32012427
H     -4.62701177    -2.82867279     1.34875079
      19
Molecule      15445 -1716.58478297   OCCN1CC1CO
O      0.26748883     1.30145368    -0.37979074
C      0.12249579    -0.05103061     0.00046693
C     -1.34132815    -0.39464195     0.27394493
N     -2.11017717    -0.04040778    -0.92201848
C     -2.46842814    -1.09135703    -1.87421413
C     -3.51348751    -0.41674945    -1.05434959
C     -4.28990852    -1.16025231     0.01347373
O     -3.67727080    -2.40493997     0.31427232
H     -0.47457768     1.46481259    -0.97880668
H      0.51410078    -0.73118467    -0.77599200
H      0.72055697    -0.20795692     0.90502143
H     -1.45432051    -1.44582457     0.56791205
H     -1.70190724     0.23290468     1.09829617
H     -2.34841047    -0.84659695    -2.92620843
H     -2.23156186    -2.11680691    -1.60361981
H     -4.11976071     0.35768628    -1.52395265
H     -4.36622332    -0.52922277     0.91357506
H     -5.31452731    -1.30776167    -0.36428996
H     -4.10870481    -2.77248376     1.09111824
      14
Molecule      15446 -1527.53249520   O=C1C=CCC1C#C
O     -0.03532760    -0.00434152     0.20181217
C     -0.07325573     1.19457551     0.10112775
C     -1.26185710     2.05626264    -0.07032184
C     -0.91329288     3.34712119    -0.08867787
C      0.56615407     3.57462033     0.07841349
C      1.17140806     2.14558067     0.09713415
C      2.09192901     1.88324676     1.18767590
C      2.84001931     1.67912847     2.10558809
H     -2.26024382     1.64679509    -0.15221395
H     -1.60371113     4.17685688    -0.19864487
H      0.97624846     4.19161119    -0.72860477
H      0.77403249     4.10805450     1.01259251
H      1.67937745     1.95024145    -0.85655229
H      3.50435743     1.48475103     2.91069776
      13
Molecule      15447 -1444.69685273   O=C1C=CCC1C#N
O     -0.01011409    -0.01114766     0.16645795
C     -0.06279266     1.18657453     0.08597816
C     -1.25106034     2.05319289    -0.03604251
C     -0.90165184     3.34396877    -0.04793667
C      0.58264475     3.57349556     0.07230443
C      1.18200555     2.14428384     0.05800444
C      2.11677529     1.87347217     1.13900915
N      2.85227888     1.67873261     2.00886351
H     -2.25148218     1.64544751    -0.09266136
H     -1.59358366     4.17561929    -0.12423474
H      0.96660606     4.19092204    -0.74648211
H      0.82097495     4.10523320     0.99994367
H      1.69212810     1.94928965    -0.89239479
      13
Molecule      15448 -1402.60728260   [NH2+]=C1NC=C[C-]1C#N
N      0.02832336     1.04067163     0.15242485
H     -0.04218966     0.03038197     0.16200200
H      0.67892862     1.32776089    -0.57000811
C     -1.22465845     1.63415365     0.05320281
N     -1.37882972     2.98674434     0.04709501
C     -2.72788746     3.31520975     0.02516114
C     -3.44181578     2.15422935     0.02029184
C     -2.49690577     1.07072601     0.03006610
C     -2.74224839    -0.31773727    -0.00018090
N     -2.90387695    -1.46691553    -0.02647061
H     -0.62174042     3.64062549     0.14958374
H     -3.04335741     4.34473321     0.00805504
H     -4.51481185     2.05572286    -0.00426764
      13
Molecule      15449 -1353.11310074   N=C1NC=NC1C#C
N     -0.05247325     1.29540446     0.02722233
C      0.02755169     0.03286209     0.02540749
N      1.13216460    -0.81690910    -0.03857873
C      0.69572310    -2.13382958    -0.03052368
N     -0.56491684    -2.31479189     0.02376943
C     -1.16150768    -0.95447685     0.06869528
C     -2.01254992    -0.76987690     1.23616650
C     -2.71048387    -0.61712519     2.20054707
H      0.86472578     1.74168524    -0.02012037
H      2.09205403    -0.51557050    -0.05076438
H      1.42389607    -2.93750601    -0.07749618
H     -1.76053267    -0.81304972    -0.84050489
H     -3.33092208    -0.47759792     3.05092990
      14
Molecule      15450 -1522.15034649   O=C1CC=CC1C#C
O     -0.03154494     0.03830339     0.09231273
C     -0.05461256     1.23489202     0.05642593
C     -1.30319005     2.12385191    -0.02630858
C     -0.74573217     3.51923571    -0.01069747
C      0.58516568     3.54923273     0.04277861
C      1.20416881     2.16655821     0.06820674
C      2.08253180     1.91529679     1.20153614
C      2.79536070     1.72128079     2.14911802
H     -1.86602335     1.88196182    -0.93728522
H     -1.97558644     1.90453637     0.81290954
H     -1.37946501     4.39792480    -0.04081806
H      1.19662340     4.44243311     0.07313197
H      1.75838860     1.96148963    -0.86085214
H      3.42819929     1.54058699     2.98243728
      13
Molecule      15451 -1439.10197830   O=C1CC=CC1C#N
O     -0.01777107     0.03570547     0.07755938
C     -0.05148733     1.23013086     0.04870096
C     -1.29567163     2.12274696    -0.01316402
C     -0.73635431     3.51678142     0.00507656
C      0.59492119     3.55113377     0.04554353
C      1.20870642     2.16727569     0.04765403
C      2.09598627     1.90469219     1.17686943
N      2.79272918     1.71653112     2.07941793
H     -1.87109174     1.88952061    -0.91824569
H     -1.95703076     1.89959405     0.83353356
H     -1.36981372     4.39553350    -0.01581133
H      1.20641906     4.44381578     0.07227706
H      1.77071092     1.96168798    -0.87463573
      13
Molecule      15452 -1416.66474973   O=C1NC=CC1C#C
O     -0.03674946    -0.00568064     0.07005055
C     -0.03601331     1.19791212     0.04152344
N     -1.13966590     2.02293874    -0.05755141
C     -0.78453977     3.37938547    -0.02811739
C      0.53770583     3.53918083     0.05102558
C      1.18997800     2.16895835     0.07829506
C      2.06642850     1.92636604     1.21386400
C      2.78780595     1.74313796     2.15645270
H     -2.07888597     1.66165290    -0.07226131
H     -1.56105985     4.12927785    -0.07632903
H      1.07651789     4.47181750     0.09614048
H      1.74762112     1.98470672    -0.85230882
H      3.42506766     1.56883910     2.98771357
      12
Molecule      15453 -1303.78081633   O=C1NC=NC1C#C
O     -0.02621300    -0.02363102     0.03297313
C     -0.02704065     1.17685719     0.03270761
N     -1.13258977     2.01782812    -0.02575106
C     -0.70929983     3.34085144    -0.00047444
N      0.55047059     3.53404189     0.05472291
C      1.16083186     2.18498113     0.07006999
C      2.03540837     1.97122186     1.21169382
C      2.74530003     1.77986066     2.16036348
H     -2.08477734     1.68965191    -0.04403672
H     -1.44384979     4.13905229    -0.03348336
H      1.73090431     2.05379394    -0.86035223
H      3.37880017     1.61134513     2.99582863
      11
Molecule      15454 -1235.78389027   O=C1OC=NC1C#C
O     -0.04064170     0.00742261     0.00339134
C     -0.00818394     1.19188937     0.01659523
O     -1.15211675     1.98656842    -0.03336912
C     -0.71076914     3.28702006    -0.01149739
N      0.53186949     3.52022538     0.04090361
C      1.17155549     2.19121398     0.06209127
C      2.03339472     1.98311646     1.21511192
C      2.73445638     1.79687117     2.17075097
H     -1.49983030     4.02843342    -0.04560657
H      1.75245681     2.06405223    -0.86168204
H      3.35895522     1.63346385     3.01444901
      13
Molecule      15455 -1408.99658401   N=C1OCC=C1C#C
N     -0.05387061     1.29374421     0.01037279
C     -0.03370778     0.03154898     0.00369234
O      1.09680410    -0.74762908    -0.00815494
C      0.73940172    -2.13046506    -0.01285007
C     -0.75629061    -2.14071901    -0.00259759
C     -1.20888271    -0.87717118     0.00707736
C     -2.54481424    -0.41857310     0.01868323
C     -3.68245872    -0.02764228     0.02852206
H      0.89549499     1.66933826     0.00576913
H      1.16375085    -2.61119369    -0.90510877
H      1.17594871    -2.62037148     0.86846822
H     -1.35157858    -3.04292640    -0.00317046
H     -4.68186744     0.33113074     0.03711188
      12
Molecule      15456 -1323.46202331   N=C1OCC=C1C#N
N     -0.05609660     1.29669761     0.01028643
C     -0.02736334     0.03704135     0.00370201
O      1.09645261    -0.75100960    -0.00804443
C      0.73275621    -2.13168458    -0.01252780
C     -0.76367373    -2.13773511    -0.00224287
C     -1.19904397    -0.87133315     0.00717628
C     -2.54428741    -0.41713676     0.01875451
N     -3.64536764    -0.06328893     0.02814067
H      0.88598576     1.68899519     0.00577912
H      1.14996670    -2.61675452    -0.90516234
H      1.16219105    -2.62573768     0.86931845
H     -1.36561780    -3.03558983    -0.00264223
      14
Molecule      15457 -1534.41376404   O=C1CCC=C1C#C
O      0.01412207    -0.00474986     0.00353379
C     -0.00245578     1.19909225     0.00930787
C     -1.25163635     2.09186893     0.03123092
C     -0.72941384     3.53968420     0.03192619
C      0.76794194     3.39544939     0.01169886
C      1.18851981     2.11593074    -0.00059185
C      2.51940024     1.64006957    -0.02020684
C      3.64002190     1.20085636    -0.03692954
H     -1.87124881     1.85934128    -0.83944237
H     -1.84728288     1.84991535     0.91595950
H     -1.07560412     4.11524419    -0.83551525
H     -1.05282104     4.10616230     0.91401342
H      1.42962752     4.25438428     0.00784719
H      4.62832030     0.81277193    -0.05169030
      13
Molecule      15458 -1449.51675296   O=C1CCC=C1C#N
O      0.00683815    -0.01219276     0.00380380
C     -0.01182038     1.18955367     0.01040077
C     -1.25253961     2.09350647     0.03143593
C     -0.71958685     3.53797885     0.03190693
C      0.77645389     3.38871205     0.01156289
C      1.17863409     2.10610622    -0.00039636
C      2.51851641     1.63460805    -0.02040712
N      3.60524925     1.23713614    -0.03671465
H     -1.87286220     1.86567385    -0.83965560
H     -1.84966156     1.85658531     0.91621207
H     -1.05731727     4.11764165    -0.83558019
H     -1.03445508     4.10865968     0.91382565
H      1.44481932     4.24232389     0.00727001
      13
Molecule      15459 -1425.45992244   O=C1NCC=C1C#C
O     -0.00628343    -0.04286496     0.00351480
C      0.00563587     1.16572440     0.00990259
N     -1.08498097     2.00403905     0.02785877
C     -0.74408339     3.40533242     0.03105408
C      0.75809995     3.36613482     0.01195488
C      1.19995576     2.09806742    -0.00035355
C      2.52882924     1.62414790    -0.01964779
C      3.65449951     1.19837971    -0.03611884
H     -2.02359241     1.64383255     0.03781640
H     -1.14330329     3.93734586    -0.84555300
H     -1.12108261     3.92791144     0.92303903
H      1.36476836     4.26115583     0.00902340
H      4.64520917     0.81653025    -0.05065508
      12
Molecule      15460 -1340.24350904   O=C1NCC=C1C#N
O     -0.01247930    -0.04892477     0.00343164
C     -0.00275782     1.15754383     0.00986587
N     -1.08575879     2.00535871     0.02795306
C     -0.73588930     3.40424779     0.03138425
C      0.76549265     3.35976898     0.01249761
C      1.18995989     2.08862045     0.00021905
C      2.52858908     1.62119630    -0.01896013
N      3.62011062     1.23745273    -0.03461547
H     -2.02739600     1.65232721     0.03788505
H     -1.12700601     3.94107702    -0.84540893
H     -1.10504071     3.93125026     0.92352830
H      1.37905699     4.25008689     0.00979664
      12
Molecule      15461 -1358.59063090   O=C1OCC=C1C#C
O     -0.01738185    -0.00447138     0.00401530
C      0.02361207     1.18855994     0.00951192
O     -1.10007242     1.97546988     0.02728856
C     -0.73899653     3.35269182     0.02985930
C      0.75637163     3.36869794     0.01165487
C      1.21167865     2.10808575    -0.00031023
C      2.53866087     1.62825118    -0.01896125
C      3.66265298     1.19931217    -0.03486544
H     -1.17775077     3.84291239    -0.84905586
H     -1.15607935     3.83391802     0.92415899
H      1.34480354     4.27607077     0.00907331
H      4.65228066     0.81354826    -0.04889288
      11
Molecule      15462 -1272.21834505   O=C1OCC=C1C#N
O     -0.02744428    -0.01123719     0.00402551
C      0.01370940     1.17994225     0.00959037
O     -1.09983314     1.97830238     0.02765094
C     -0.73023957     3.35261347     0.03004621
C      0.76556623     3.36158098     0.01132621
C      1.20176094     2.09694285    -0.00061422
C      2.53804164     1.62279595    -0.01979854
N      3.62728987     1.23371594    -0.03544982
H     -1.16160640     3.84755489    -0.84939313
H     -1.13934271     3.83847512     0.92504963
H      1.36219401     4.26356391     0.00845856
      15
Molecule      15463 -1533.09599415   N=C1OCCC1C#C
N     -0.02653664     1.22308182    -0.42673391
C     -0.02632786     0.02123793    -0.05055791
O      1.07111067    -0.68568675     0.34442097
C      0.71216598    -2.03872295     0.67821393
C     -0.61735935    -2.28660676    -0.04054921
C     -1.26252727    -0.88194851     0.01358169
C     -2.00831063    -0.65969426     1.24861566
C     -2.61186902    -0.50634636     2.27623947
H      0.91514894     1.61619385    -0.37801397
H      1.52334572    -2.69055256     0.34764500
H      0.60689548    -2.12060920     1.76615319
H     -0.43889837    -2.56753619    -1.08260321
H     -1.22377656    -3.05757643     0.43522254
H     -1.90186658    -0.67495521    -0.84753651
H     -3.15202217    -0.34912151     3.17697334
      14
Molecule      15464 -1449.92651664   N=C1OCCC1C#N
N     -0.05015167     1.22909047    -0.36243432
C     -0.01663197     0.01815235    -0.02462999
O      1.09534915    -0.70051830     0.28979133
C      0.75424140    -2.05757263     0.62720677
C     -0.61586688    -2.29766802    -0.01679897
C     -1.24911394    -0.89065527     0.06791506
C     -1.95655053    -0.68220928     1.33255484
N     -2.50956181    -0.55107443     2.33864202
H      0.88526863     1.63879957    -0.35415715
H      1.54167865    -2.70627623     0.23970611
H      0.71534522    -2.15321434     1.71829812
H     -0.50076545    -2.57404601    -1.06814300
H     -1.19736180    -3.06884783     0.48868319
H     -1.93033050    -0.66786421    -0.75501696
      13
Molecule      15465 -1342.61172978   N=C1OCOC1C#C
N     -0.00613110     1.27436482    -0.26665748
C      0.00849830     0.04292741    -0.01897565
O      1.09416504    -0.72903841     0.26723130
C      0.64053945    -2.06450255     0.50491417
O     -0.61328163    -2.17704716    -0.11308105
C     -1.21066571    -0.88276361    -0.00555665
C     -2.00607320    -0.72854788     1.21268523
C     -2.65244672    -0.62146695     2.21913055
H      0.93116914     1.67472451    -0.20942944
H      1.33410843    -2.76845776     0.04001447
H      0.58060334    -2.22744138     1.59091334
H     -1.82651204    -0.72125370    -0.89299426
H     -3.23055163    -0.51673427     3.10438727
      12
Molecule      15466 -1257.58043167   N=C1OCOC1C#N
N     -0.03443383     1.27135592    -0.22096629
C      0.00869960     0.03700934    -0.00383958
O      1.10259913    -0.73562766     0.23864879
C      0.66835381    -2.07413870     0.47979925
O     -0.61470456    -2.18832967    -0.09244366
C     -1.20036957    -0.90287121     0.00778903
C     -1.99447676    -0.75245267     1.24295509
N     -2.60940487    -0.66107357     2.21612671
H      0.89191307     1.69691265    -0.17595165
H      1.34260651    -2.77030109    -0.02221379
H      0.64742901    -2.25230959     1.56399660
H     -1.84089301    -0.73261849    -0.85966382
      16
Molecule      15467 -1656.28112300   O=C1CCCC1C#C
O      0.02468917     0.05132137    -0.38254481
C      0.00783138     1.21486069    -0.09419333
C     -1.22875001     2.05943613     0.22885647
C     -0.68933682     3.43307498     0.65445116
C      0.65121081     3.56146244    -0.10009652
C      1.26341596     2.14289284    -0.02269574
C      1.95803472     1.90178288     1.23504055
C      2.49973037     1.71057363     2.29150670
H     -1.82164467     2.12595535    -0.69247768
H     -1.85307669     1.55446690     0.96996454
H     -1.37560840     4.25188546     0.42744526
H     -0.50294829     3.44654320     1.73312834
H      0.46921273     3.81155779    -1.15170134
H      1.30872305     4.32476920     0.31924710
H      1.92366374     1.90775713    -0.86299675
H      2.99429842     1.53208842     3.21408258
      15
Molecule      15468 -1573.40280988   O=C1CCCC1C#N
O      0.02085934     0.03576864    -0.28227445
C     -0.01417741     1.20891324    -0.04912092
C     -1.25372767     2.07315508     0.18290327
C     -0.72327422     3.44322727     0.62927018
C      0.65030977     3.56349340    -0.06507655
C      1.24751107     2.14017101     0.02935398
C      1.93532998     1.91349066     1.29652141
N      2.45846229     1.75007481     2.31478314
H     -1.78378381     2.13956034    -0.77617006
H     -1.93112382     1.58339606     0.88621272
H     -1.39114571     4.26648169     0.36828266
H     -0.58850701     3.46002388     1.71589222
H      0.51977578     3.81397874    -1.12333217
H      1.29392944     4.32222875     0.38249451
H      1.92671342     1.88662195    -0.78884065
      15
Molecule      15469 -1527.70443280   O=C1CCNC1C#C
O      0.01963935     0.03270423    -0.29440763
C     -0.00352893     1.20611022    -0.05170911
C     -1.23124067     2.07643601     0.23582610
C     -0.63670882     3.46051685     0.55128049
N      0.67644605     3.52233030    -0.12803835
C      1.23521032     2.16462524    -0.02560183
C      1.96458899     1.96624163     1.22469909
C      2.52542558     1.77583152     2.27041476
H     -1.84869883     2.09666214    -0.67020996
H     -1.83582292     1.63129117     1.03021216
H     -1.26370244     4.29174389     0.22423414
H     -0.47044998     3.57129174     1.62804280
H      0.52914147     3.72657547    -1.11232427
H      1.88587986     1.94102575    -0.87642393
H      3.03915574     1.61476299     3.18590724
      14
Molecule      15470 -1444.21429794   O=C1CCNC1C#N
O      0.02192787     0.01484254    -0.15438805
C     -0.02460086     1.19973440     0.00236822
C     -1.25732241     2.08503651     0.18338153
C     -0.67399774     3.46321306     0.53857174
N      0.67361744     3.52221194    -0.07050623
C      1.21688220     2.16635677     0.00977372
C      1.98479013     1.96537563     1.24606277
N      2.56016414     1.79503231     2.23356321
H     -1.79559104     2.11010841    -0.77208068
H     -1.93044828     1.65151800     0.92671532
H     -1.27668636     4.29961530     0.18196898
H     -0.56886097     3.56940783     1.62381501
H      0.59880813     3.78416767    -1.04744030
H      1.86194820     1.93122019    -0.84130906
      14
Molecule      15471 -1463.47507359   O=C1CCOC1C#C
O     -0.00615161     0.00230683    -0.16889214
C     -0.03222164     1.18952681    -0.01889991
C     -1.25067547     2.09044477     0.18704039
C     -0.62011287     3.44800715     0.50601683
O      0.64484739     3.43941899    -0.16942390
C      1.20138947     2.14235423    -0.02383241
C      1.96841429     1.98093630     1.21149558
C      2.56565080     1.85231759     2.24656652
H     -1.81422927     2.11800477    -0.75203761
H     -1.90472996     1.68617002     0.96232184
H     -1.18068353     4.30278069     0.12475585
H     -0.47364852     3.57384308     1.58781630
H      1.82785292     1.93666411    -0.89749195
H      3.11053248     1.73683418     3.15115286
      13
Molecule      15472 -1379.04430204   O=C1CCOC1C#N
O      0.00963590     0.00215832    -0.09209211
C     -0.03755240     1.19132285     0.01355810
C     -1.25946020     2.09365604     0.16667990
C     -0.64295585     3.45451662     0.49523107
O      0.64546064     3.44686962    -0.14700106
C      1.19226397     2.15754270    -0.00824353
C      1.97524473     2.00792949     1.23202856
N      2.56294166     1.90261773     2.22141053
H     -1.79017749     2.11257247    -0.79164379
H     -1.93878330     1.69611983     0.92305539
H     -1.19146247     4.30557189     0.09090099
H     -0.52366984     3.59030671     1.57850026
H      1.83016866     1.93835830    -0.86933169
      15
Molecule      15473 -1529.06801087   O=C1CNCC1C#C
O     -0.08338637     0.06590070     0.32047505
C     -0.10519409     1.25894312     0.21518912
C     -1.35035467     2.15073436     0.07574886
N     -0.88436340     3.51391805    -0.18378233
C      0.45274660     3.59885976     0.42179793
C      1.12324966     2.21619767     0.19457346
C      2.18241391     1.85451082     1.11166795
C      3.05046236     1.57843935     1.89553322
H     -2.02294380     1.77835951    -0.70048534
H     -1.89778737     2.10460533     1.02832427
H     -0.80260117     3.65324485    -1.18580968
H      1.02196509     4.42472261    -0.00734897
H      0.35438482     3.78009899     1.49823042
H      1.49809554     2.18019491    -0.84024725
H      3.81941307     1.32310076     2.58181090
      14
Molecule      15474 -1445.85084264   O=C1CNCC1C#N
O     -0.04107222     0.05661960     0.24234399
C     -0.08311980     1.24977845     0.17943309
C     -1.33194879     2.14401067     0.13318895
N     -0.88012667     3.51076684    -0.12434460
C      0.48243219     3.59649240     0.41440931
C      1.14162506     2.21932285     0.12430566
C      2.23064517     1.83705199     1.00295165
N      3.09378082     1.56374002     1.72141698
H     -2.04864472     1.78766655    -0.60994340
H     -1.82093547     2.07613476     1.11570472
H     -0.85709318     3.67751964    -1.12499255
H      1.02651364     4.43066580    -0.02980529
H      0.43884858     3.75866459     1.49711726
H      1.49911530     2.19819560    -0.91443378
      14
Molecule      15475 -1462.56267482   O=C1COCC1C#C
O      0.02276097     0.08338771    -0.40195188
C      0.02320963     1.23781962    -0.08793671
C     -1.19064825     2.10026967     0.26801153
O     -0.68848191     3.36321988     0.64578335
C      0.55226355     3.56038401    -0.02739170
C      1.25707566     2.18799364    -0.00160690
C      1.98538248     1.93694272     1.23148666
C      2.56656791     1.72697453     2.26224926
H     -1.84677740     2.15750719    -0.61684127
H     -1.76354730     1.66771894     1.09307793
H      0.38687819     3.87434732    -1.07022447
H      1.09830174     4.34213419     0.50090998
H      1.89756979     2.01851159    -0.87214825
H      3.08925674     1.54026970     3.16766740
      13
Molecule      15476 -1378.76568784   O=C1COCC1C#N
O      0.00656646     0.06600794    -0.35125428
C     -0.00363779     1.22603837    -0.06900178
C     -1.21672910     2.11339480     0.21565922
O     -0.70685290     3.36500225     0.62098936
C      0.55198632     3.55296610    -0.01373267
C      1.24076026     2.17233351     0.03348656
C      1.95153008     1.93459397     1.28281472
N      2.50639772     1.75021425     2.27995340
H     -1.82032980     2.18365653    -0.70461301
H     -1.84197836     1.69509877     1.00883142
H      0.42628644     3.85990201    -1.06328390
H      1.08785066     4.33288523     0.52715683
H      1.90793604     1.98071676    -0.81043347
      15
Molecule      15477 -1550.02055204   O=C1NCCC1C#C
O     -0.00756859     0.03688785    -0.64419212
C      0.04251048     1.18860963    -0.28550919
N     -1.01094914     1.98666975     0.05982745
C     -0.65929623     3.31626732     0.52669970
C      0.75641975     3.50083482    -0.05719427
C      1.32270010     2.06095097    -0.11572542
C      2.02309364     1.67350753     1.10210516
C      2.58280076     1.37524339     2.12320191
H     -1.93157884     1.58801138     0.15422670
H     -1.36103852     4.06789269     0.15302615
H     -0.65165632     3.37320591     1.62367195
H      0.68438465     3.89898829    -1.07316963
H      1.37185161     4.17585805     0.53784132
H      1.97017277     1.90055507    -0.98202445
H      3.08638538     1.09478281     3.01497758
      14
Molecule      15478 -1467.19683225   O=C1NCCC1C#N
O     -0.01610569     0.02513116    -0.57169183
C      0.01747369     1.18467948    -0.24446650
N     -1.03867440     2.01040086     0.00396285
C     -0.69983022     3.34960020     0.45463406
C      0.76033471     3.49799476    -0.02252638
C      1.29990541     2.04809738    -0.02080142
C      1.92473185     1.68256770     1.24792281
N      2.40818993     1.42178074     2.26498801
H     -1.97266215     1.63278196     0.03324678
H     -1.35573955     4.09883573     0.00268514
H     -0.77799303     3.44176826     1.54604215
H      0.77740881     3.87547298    -1.04797992
H      1.34058999     4.17445629     0.60500504
H      2.00589307     1.84927263    -0.83008075
      14
Molecule      15479 -1482.40452423   O=C1OCCC1C#C
O     -0.00785528     0.07416123    -0.48417232
C      0.03427777     1.21618142    -0.14278807
O     -1.06622473     1.92873929     0.20645484
C     -0.72056633     3.27300800     0.58500110
C      0.64957784     3.53591519    -0.05171889
C      1.28255111     2.12955658    -0.02601056
C      1.99408409     1.84106394     1.21275554
C      2.56159186     1.62151579     2.24886664
H     -1.50978993     3.93291529     0.22080139
H     -0.68157615     3.32961811     1.67820447
H      0.52909617     3.86441441    -1.08797875
H      1.23204681     4.28224106     0.48881034
H      1.93035317     1.93481787    -0.88442841
H      3.07232682     1.41208417     3.15626963
      13
Molecule      15480 -1398.37786878   O=C1OCCC1C#N
O     -0.01038729     0.06601920    -0.43145846
C      0.01044258     1.21438855    -0.11626546
O     -1.09628327     1.94688871     0.14263610
C     -0.76469154     3.29384823     0.52719173
C      0.65004366     3.53807722    -0.01543162
C      1.26137675     2.12452566     0.04651894
C      1.92235793     1.84733075     1.31956736
N      2.43573787     1.65545011     2.33695329
H     -1.51796780     3.95536642     0.09726265
H     -0.80556062     3.36497986     1.61924002
H      0.60797317     3.86396233    -1.05782757
H      1.20298258     4.27967755     0.56126643
H      1.95620904     1.90832535    -0.76751182
      12
Molecule      15481 -1291.25196227   O=C1OCOC1C#C
O     -0.06603008     0.00621191    -0.23975764
C     -0.01558930     1.17845568    -0.03966963
O     -1.09088324     1.96410657     0.21925958
C     -0.64202123     3.29921231     0.45551640
O      0.63868006     3.40731412    -0.11515367
C      1.21925028     2.11060983    -0.02733928
C      2.01795296     1.91093290     1.17959103
C      2.65721382     1.75491925     2.18418902
H     -1.31529774     3.99707802    -0.04605481
H     -0.62617857     3.47556206     1.54016145
H      1.81805234     1.94090439    -0.92617448
H      3.23193396     1.61115240     3.06636521
      11
Molecule      15482 -1205.27626241   O=C1OCOC1C#N
O     -0.04946146     0.00552832    -0.20106125
C     -0.01898899     1.17967817    -0.02147107
O     -1.09846668     1.96802807     0.19343289
C     -0.66768597     3.30607961     0.43318358
O      0.64391304     3.41297193    -0.08282501
C      1.21046710     2.12361292    -0.00460033
C      2.01068559     1.92619890     1.21663770
N      2.62811044     1.78943282     2.18293136
H     -1.31602911     3.99583046    -0.10944110
H     -0.69660266     3.49855805     1.51377397
H      1.83275236     1.94432916    -0.88488910
      13
Molecule      15483 -1383.69414721   N=C1OCC=C1C=O
N      0.25395807     1.31001570    -0.50248640
C      0.12744591     0.08245386    -0.22795320
O      1.15154821    -0.82938076    -0.13477619
C      0.62095532    -2.11768477     0.19270202
C     -0.85679423    -1.91249399     0.29523972
C     -1.13600011    -0.62650834     0.04841363
C     -2.46764561     0.01849309     0.04258232
O     -3.49340898    -0.57973150     0.27181081
H      1.23245928     1.55742020    -0.65217676
H      0.89601034    -2.83496750    -0.59237708
H      1.06694039    -2.46654693     1.13392012
H     -1.56963996    -2.69096430     0.53195521
H     -2.45300492     1.09996687    -0.18967147
      14
Molecule      15484 -1505.96938732   O=CC1=CCCC1=O
O     -0.16850686    -0.00482305     0.00189818
C     -0.03443459     1.19280668     0.00855170
C      1.25339388     1.91493593     0.00063662
C      1.35385491     3.25542128     0.01058752
C      2.76981462     3.75914816    -0.00030070
C      3.62577011     2.47871760    -0.02047253
C      2.62480668     1.30639402    -0.01880895
O      2.91278637     0.13871197    -0.03192139
H     -0.91924111     1.87221708     0.02191691
H      0.50260705     3.93065238     0.02509034
H      2.94126432     4.40404603    -0.87090504
H      2.95996689     4.38893277     0.87746256
H      4.26256107     2.40318117    -0.90618582
H      4.28254155     2.38870276     0.84913677
      13
Molecule      15485 -1396.99295538   O=CC1=CCNC1=O
O     -0.16437488     0.00661935     0.00117958
C     -0.02360344     1.20303030     0.00790322
C      1.26498915     1.91921115     0.00046810
C      1.38760871     3.25432749     0.00979156
C      2.83351649     3.65791369    -0.00150232
N      3.50047158     2.38070538    -0.01910080
C      2.64155647     1.29729223    -0.01800132
O      2.96027934     0.13327333    -0.02961146
H     -0.90245231     1.88947391     0.02126261
H      0.57985077     3.97644216     0.02347897
H      3.06642772     4.27460354    -0.88274616
H      3.08434342     4.25969055     0.88513208
H      4.49860783     2.25745154    -0.02791522
      12
Molecule      15486 -1329.94419613   O=CC1=CCOC1=O
O     -0.14189787    -0.00361921     0.00141575
C     -0.03019883     1.19502302     0.00837876
C      1.24889591     1.93237445     0.00091835
C      1.38213326     3.26383610     0.00954209
C      2.83511678     3.61477357    -0.00232718
O      3.51961451     2.37013702    -0.01853446
C      2.61744212     1.32367463    -0.01735532
O      2.96249221     0.18324487    -0.02938801
H     -0.92096074     1.86337386     0.02149501
H      0.58820638     4.00104269     0.02299120
H      3.11524713     4.20135791    -0.88735022
H      3.13294994     4.18801841     0.88565184
      14
Molecule      15487 -1456.77389997   N=C1CC=CN1C=O
N     -0.11485973     1.27978610     0.00710502
C     -0.02508613     0.01747886     0.00052601
C     -1.22166324    -0.92768928     0.00251185
C     -0.59137984    -2.29551431    -0.00745105
C      0.73464071    -2.17905536    -0.01411949
N      1.13052142    -0.81903241    -0.00975650
C      2.44723614    -0.41820076    -0.01518914
O      3.38532234    -1.18114461    -0.02574661
H      0.78744999     1.75373493     0.00447618
H     -1.84530624    -0.74201426     0.88443697
H     -1.85480954    -0.73365969    -0.87080571
H     -1.13817894    -3.22615542    -0.00889855
H      1.51554460    -2.92321438    -0.02191353
H      2.55808839     0.67939662    -0.01217265
      13
Molecule      15488 -1342.52952604   N=C1CN=CN1C=O
N     -0.11376383     1.29606100     0.00752218
C     -0.01931069     0.03662953     0.00046584
C     -1.18201735    -0.94837153     0.00206393
N     -0.59620310    -2.29260526    -0.00823077
C      0.66479188    -2.14584693    -0.01467102
N      1.12647802    -0.81176076    -0.01050500
C      2.46047911    -0.44643354    -0.01656950
O      3.37228185    -1.23533921    -0.02616145
H      0.78502257     1.77789059     0.00485676
H     -1.81342283    -0.81201733     0.88619122
H     -1.82351219    -0.80295639    -0.87331476
H      1.40072511    -2.93978220    -0.02300458
H      2.59938472     0.64871522    -0.01204725
      13
Molecule      15489 -1329.92286081   N=C1NC=NC1C=O
N     -0.00444067     1.24150181     0.27887998
C      0.01897803    -0.01570570     0.13640316
N      1.08988456    -0.91894247     0.10997831
C      0.60228446    -2.18378920    -0.16516340
N     -0.66455785    -2.28296129    -0.30972496
C     -1.18843428    -0.92226793    -0.07131700
C     -2.12492960    -1.01906950     1.14267222
O     -1.97391033    -0.43901568     2.18025321
H      0.92799347     1.63557421     0.41282295
H      2.05844344    -0.67491987     0.23140742
H      1.29030595    -3.01845233    -0.25277760
H     -1.79118286    -0.59441813    -0.92721409
H     -2.96089527    -1.72960027     0.97279265
      14
Molecule      15490 -1462.01987913   N=CN1C=CCC1=O
N     -0.00175072     1.33066085     0.00643481
C     -0.00974104     0.05983386     0.00249941
N     -1.19974049    -0.64938107     0.00940190
C     -2.49794764    -0.09314920     0.02123316
C     -3.42939801    -1.04800886     0.02542604
C     -2.76119573    -2.39691601     0.01597875
C     -1.26832836    -2.05462354     0.00546978
O     -0.31658412    -2.79543817    -0.00421810
H      0.95578916     1.67634721     0.00006263
H      0.85057904    -0.61345430    -0.00635336
H     -2.58306306     0.98206471     0.02530517
H     -4.49630396    -0.88552540     0.03421120
H     -2.98871292    -3.01250244     0.89410672
H     -3.00234455    -3.00694182    -0.86239220
      14
Molecule      15491 -1399.50236575   N=CN1C=NCC1=N
N     -0.02076802     1.30783494     0.00667305
C     -0.00091364     0.03837846     0.00241056
N     -1.18183949    -0.69332354     0.00894717
C     -2.48441735    -0.17785950     0.02053935
N     -3.42452034    -1.03754411     0.02504875
C     -2.77655345    -2.35415679     0.01601932
C     -1.26931066    -2.09714480     0.00528863
N     -0.24878466    -2.84879178    -0.00482528
H      0.92887454     1.67483124     0.00064910
H      0.87185906    -0.61890609    -0.00634991
H     -2.60861128     0.89723955     0.02482688
H     -3.07478688    -2.93278263     0.89766671
H     -3.08827357    -2.92733895    -0.86451517
H     -0.51842861    -3.83105381    -0.00578230
      13
Molecule      15492 -1347.85457139   N=CN1C=NCC1=O
N     -0.01467004     1.33202220     0.00701011
C     -0.00315572     0.06453547     0.00258485
N     -1.18973617    -0.66173698     0.00896184
C     -2.49965139    -0.15517963     0.02062663
N     -3.42894575    -1.02649029     0.02482912
C     -2.77203203    -2.33543599     0.01555682
C     -1.26660384    -2.06928278     0.00496376
O     -0.32889458    -2.82392391    -0.00459344
H      0.93593153     1.69691251     0.00103544
H      0.86502419    -0.60020521    -0.00631382
H     -2.63704744     0.91866193     0.02519229
H     -3.05448092    -2.92277445     0.89585203
H     -3.06789529    -2.91704033    -0.86413636
      13
Molecule      15493 -1394.38753607   O=CC1C=CNC1=O
O     -0.59122393     0.67389543    -0.66571991
C      0.12257639     0.98593535     0.24819361
C      1.31616373     1.92959364     0.12607216
C      1.38537795     2.78604205    -1.10643811
C      1.43595732     4.06477183    -0.72265376
N      1.41439652     4.18348896     0.67755449
C      1.32371648     2.95063905     1.28972713
O      1.24967518     2.72590172     2.47492347
H     -0.02135588     0.59662289     1.27800483
H      2.20430961     1.29258053     0.26323872
H      1.36536078     2.41825386    -2.11912023
H      1.48920556     4.95977305    -1.32541600
H      1.40677553     5.04642694     1.19547636
      12
Molecule      15494 -1280.39228340   O=CC1N=CNC1=O
O     -0.96630239     1.09275162     0.26356620
C      0.16355250     0.85934014    -0.05968648
C      1.27832158     1.91180443    -0.06508532
N      2.59370298     1.29761920     0.12607184
C      3.26971766     1.57851142    -0.92139381
N      2.62173985     2.34742018    -1.87627810
C      1.33225988     2.64156297    -1.43401848
O      0.50271862     3.29713619    -2.00294490
H      0.49898011    -0.14506575    -0.39415379
H      1.05190011     2.63674196     0.72241308
H      4.29237672     1.25803817    -1.09097293
H      3.00461430     2.68174499    -2.74607346
      13
Molecule      15495 -1407.76792047   O=CN1C=CCC1=O
O     -0.08980633    -0.05662582    -0.00075411
C     -0.03893377     1.14894512     0.00806046
N      1.15128597     1.86170139     0.00016507
C      2.44412486     1.29040316    -0.01882380
C      3.38590961     2.23406065    -0.02253270
C      2.73897580     3.59328978    -0.00514098
C      1.24096766     3.27539853     0.01025646
O      0.30222397     4.02720657     0.02581227
H     -0.91014049     1.82104887     0.02313280
H      2.51768044     0.21408164    -0.02783948
H      4.45074975     2.05801571    -0.03617477
H      2.99335167     4.19603688     0.87455212
H      2.97278001     4.20873546    -0.88174951
      12
Molecule      15496 -1292.64879835   O=CN1C=NCC1=O
O     -0.08191253    -0.06357874    -0.00163729
C     -0.04828540     1.13939356     0.00738365
N      1.13886684     1.86981635     0.00015595
C      2.44465728     1.34578376    -0.01804861
N      3.38299262     2.20535305    -0.02154297
C      2.74912769     3.52500358    -0.00436842
C      1.23845994     3.28521912     0.01012737
O      0.31529091     4.05250030     0.02612946
H     -0.92746223     1.80219722     0.02206244
H      2.57014596     0.27032182    -0.02780604
H      3.05781684     4.09723712     0.87708596
H      3.03873811     4.11097340    -0.88326950
      14
Molecule      15497 -1453.38472132   N=C1C=CCN1C=O
N      0.00114340     1.34785537     0.01065746
C      0.06480968     0.07823048     0.00355769
C      1.22913395    -0.83226583    -0.00841133
C      0.83092438    -2.10441703    -0.01295151
C     -0.66653538    -2.18440574    -0.00435591
N     -1.06658093    -0.77640092     0.00583590
C     -2.40328489    -0.42247414     0.01722146
O     -2.85816269     0.68973222     0.02681846
H      0.94555376     1.73394917     0.00707079
H      2.24519634    -0.46092022    -0.01256789
H      1.45655989    -2.98691194    -0.02161897
H     -1.05403372    -2.70837767    -0.88921051
H     -1.04346537    -2.71817559     0.87919219
H     -3.03771961    -1.33469879     0.01647996
      14
Molecule      15498 -1454.80665778   N=CN1CC=CC1=O
N      0.08791042     1.28133088     0.00687462
C     -0.02665107     0.01830770     0.00413671
N     -1.23770771    -0.66012301     0.01169722
C     -1.27055821    -2.11536993     0.00752533
C     -2.73870148    -2.42609229     0.01791107
C     -3.45077643    -1.30037994     0.02681323
C     -2.54707742    -0.11650608     0.02363153
O     -2.84804977     1.04874757     0.02933315
H      1.07529511     1.53270280    -0.00002544
H      0.81256665    -0.69098281    -0.00435489
H     -0.77513842    -2.52946830    -0.88217222
H     -0.76147229    -2.53485408     0.88692566
H     -3.11010976    -3.44230865     0.01763792
H     -4.52476423    -1.18294865     0.03539685
      14
Molecule      15499 -1505.91793154   O=CC1CC=CC1=O
O     -0.62326360     0.82277512    -0.60239724
C      0.20688052     0.98931976     0.25304705
C      1.40277576     1.91907115     0.12905114
C      1.45470322     2.74283878    -1.16211663
C      1.38732563     4.17258780    -0.68778682
C      1.32973762     4.29297212     0.64416155
C      1.35118970     2.96226805     1.28443863
O      1.32203640     2.69178043     2.46064252
H      0.14810990     0.47480270     1.23402854
H      2.29603533     1.30582255     0.29882849
H      2.36780054     2.56317261    -1.74096027
H      0.61163696     2.49652981    -1.81706795
H      1.38527492     5.00214188    -1.38688568
H      1.27421154     5.20756657     1.21972534
      13
Molecule      15500 -1402.98441579   O=CN1CC=CC1=O
O     -0.17967278     0.02056049     0.00198533
C     -0.02718192     1.21141591     0.00974308
N      1.18445770     1.88671424     0.00224680
C      1.24882773     3.34365521     0.01295656
C      2.72504216     3.61489817    -0.00077289
C      3.41564162     2.47505610    -0.01714244
C      2.49004127     1.31168326    -0.01610993
O      2.75479752     0.13979147    -0.02836276
H     -0.87263156     1.93150177     0.02419059
H      0.74825058     3.77808653    -0.86300171
H      0.76722945     3.76424616     0.90613840
H      3.12079400     4.62198175     0.00281014
H      4.48723737     2.33812888    -0.02980437
      16
Molecule      15501 -1589.59945678   N=C1CCCN1C=O
N     -0.14181949     1.28905278    -0.18239783
C     -0.06820506     0.03592838    -0.03898867
C     -1.25294090    -0.89397862     0.14449292
C     -0.64679665    -2.15761139     0.77498309
C      0.76362257    -2.20632496     0.16660641
N      1.09646812    -0.78756602    -0.01511258
C      2.38391207    -0.34437931    -0.16112395
O      2.71962384     0.80765020    -0.33542168
H      0.78804516     1.69139110    -0.30664022
H     -2.03044331    -0.41680293     0.74133366
H     -1.68196984    -1.11545532    -0.84051723
H     -0.57585548    -2.04087281     1.86091791
H     -1.21512761    -3.06624318     0.56885988
H      1.49703470    -2.69655858     0.81202069
H      0.75902582    -2.72645860    -0.80020151
H      3.11488616    -1.17396608    -0.09508928
      15
Molecule      15502 -1466.30263125   N=C1NCCN1C=O
N      0.04673357     1.33588469     0.11035282
C      0.05808642     0.06883181     0.13334743
N      1.13156720    -0.81992250     0.28198564
C      0.74780601    -2.16438179    -0.13367939
C     -0.74608995    -2.15620289     0.21219509
N     -1.09525266    -0.74439923     0.04232263
C     -2.40775035    -0.33771352    -0.11230186
O     -2.81447938     0.78784980    -0.21618260
H      0.99526218     1.70297036     0.17771966
H      2.02907571    -0.46810599    -0.01515138
H      0.89971935    -2.33435125    -1.20977625
H      1.29531995    -2.93077618     0.42059678
H     -1.33820978    -2.79413362    -0.44706265
H     -0.90590839    -2.47710874     1.24902738
H     -3.07328371    -1.22656775    -0.14201660
      15
Molecule      15503 -1511.45068253   N=C1OCCC1C=O
N      0.09263367     1.34714033    -0.07714608
C      0.00545866     0.08976087    -0.15187000
O      1.04903239    -0.77683432    -0.23635677
C      0.58778378    -2.14307166    -0.19205085
C     -0.90177539    -2.09777442    -0.56406379
C     -1.30387318    -0.68747923    -0.12764709
C     -1.88662162    -0.61509644     1.28328390
O     -2.10311651    -1.57509696     1.97491747
H      1.06962893     1.64484375    -0.07624289
H      1.20048072    -2.72068413    -0.88685608
H      0.74111445    -2.52794695     0.82198460
H     -1.03635894    -2.21928910    -1.64143346
H     -1.47638977    -2.86431782    -0.04217596
H     -2.01766673    -0.19069786    -0.79177803
H     -2.08798664     0.41942215     1.62864779
      14
Molecule      15504 -1401.22299671   N=C1OCCN1C=O
N      0.03028542     1.33688280     0.13935628
C      0.02885590     0.08045632     0.17755564
O      1.12545358    -0.71951338     0.37179489
C      0.77872165    -2.09091415     0.14649337
C     -0.73443829    -2.13522083     0.37360977
N     -1.09582528    -0.75709870     0.05386909
C     -2.38843725    -0.38490000    -0.28111902
O     -2.77416321     0.72166378    -0.53972016
H      0.98488492     1.68289400     0.22501800
H      1.04379652    -2.36794654    -0.88066647
H      1.34283103    -2.71036204     0.84519183
H     -1.24121015    -2.84617882    -0.28260086
H     -0.97899289    -2.37966578     1.41462752
H     -3.04692138    -1.27785873    -0.29070731
      13
Molecule      15505 -1319.64864827   N=C1OCOC1C=O
N     -0.06038333     1.31949921     0.05351296
C     -0.05487341     0.06913033    -0.09166120
O      1.02445045    -0.74749502    -0.22195827
C      0.56508368    -2.10477682    -0.25724117
O     -0.80025331    -2.06170897    -0.58736953
C     -1.28758432    -0.82399981    -0.12408145
C     -1.89064136    -0.89953405     1.28418184
O     -1.80561005    -1.87055553     1.98434207
H      0.88767261     1.69717919     0.07543669
H      1.10949891    -2.64368224    -1.03631435
H      0.72977486    -2.55757202     0.72872276
H     -2.03663641    -0.43381941    -0.81995159
H     -2.39172711     0.03732335     1.60690255
      16
Molecule      15506 -1585.54009803   N=CN1CCCC1=O
N      0.07709380     1.28588886    -0.28702361
C     -0.02636136     0.03594418    -0.09932474
N     -1.23084469    -0.64114182     0.06493999
C     -1.23110946    -2.07439450     0.37017515
C     -2.68075842    -2.50708636     0.09265260
C     -3.48727385    -1.23834609     0.38824647
C     -2.52559745    -0.08930874     0.07554971
O     -2.81558568     1.06151347    -0.11112296
H      1.06082545     1.53217097    -0.38850294
H      0.81818086    -0.66451669    -0.04901649
H     -0.50545769    -2.60288718    -0.25484837
H     -0.95771132    -2.24661282     1.42047658
H     -2.78700230    -2.78284363    -0.96101372
H     -2.97323407    -3.36847493     0.69588794
H     -4.40378882    -1.13028005    -0.19313018
H     -3.75959459    -1.16618406     1.44840108
      15
Molecule      15507 -1471.95084398   N=CN1CCNC1=O
N      0.07938175     1.31227014     0.12449104
C     -0.03383265     0.04928150     0.10027972
N     -1.23441992    -0.63536402    -0.00865075
C     -1.26320796    -2.08814635    -0.15480427
C     -2.75157175    -2.41685126     0.05940685
N     -3.37384431    -1.17395740    -0.36289588
C     -2.52604761    -0.08551329    -0.18011177
O     -2.84291935     1.07357913    -0.18406792
H      1.06155858     1.56231026     0.22688006
H      0.80170374    -0.66046159     0.17465210
H     -0.93765442    -2.38920679    -1.15926023
H     -0.61921412    -2.57866464     0.57950372
H     -3.07301333    -3.26556804    -0.54964104
H     -2.95500332    -2.65003260     1.11461499
H     -4.34967624    -0.99654361    -0.18324455
      15
Molecule      15508 -1462.68064660   N=CN1CCOC1=N
N      0.92082257    -0.11029927     0.22324297
C     -0.22621784     0.30895751    -0.13875486
N     -1.33769476    -0.48852701     0.00986390
C     -1.30774078    -1.80309386     0.62701615
C     -2.73186503    -2.29151146     0.32355437
O     -3.48457618    -1.10005763     0.03268725
C     -2.63814769    -0.07440450    -0.25925547
N     -2.95815539     1.06966020    -0.68974829
H      1.62644077     0.59828474     0.03299185
H     -0.47694249     1.27475231    -0.58309752
H     -0.53029757    -2.42602428     0.18049082
H     -1.10238528    -1.72594723     1.70107864
H     -2.76177125    -2.94766364    -0.55304940
H     -3.20669939    -2.79776778     1.16550968
H     -3.96245007     1.12856407    -0.83688659
      14
Molecule      15509 -1405.21207441   N=CN1CCOC1=O
N      0.07502908     1.27731415    -0.15685253
C     -0.01994805     0.01710423    -0.08049205
N     -1.22438350    -0.67430609     0.00755876
C     -1.26438428    -2.12313477     0.14303987
C     -2.76069058    -2.39165851    -0.07273813
O     -3.40052459    -1.15055197     0.23006566
C     -2.50380351    -0.11733652     0.16045891
O     -2.81844834     1.02814425     0.23710996
H      1.05601237     1.54395146    -0.22103515
H      0.82273644    -0.68641221    -0.08591076
H     -0.64200404    -2.61929641    -0.60642264
H     -0.93046035    -2.44080777     1.13922607
H     -2.97894996    -2.66185697    -1.11207014
H     -3.15952516    -3.16231870     0.58866329
      15
Molecule      15510 -1528.15247456   O=CC1CCNC1=O
O     -0.54384058     0.73629382    -0.67811551
C      0.19967213     0.95506355     0.24303911
C      1.38993115     1.89443987     0.17347895
C      1.53245723     2.68035172    -1.13461962
C      1.95479244     4.10468607    -0.69954918
N      1.52609112     4.16652753     0.68799083
C      1.28074003     2.96506343     1.28318848
O      1.01988173     2.76688811     2.44918571
H      0.05774086     0.48523746     1.23714781
H      2.27765897     1.29573537     0.42098533
H      2.25267990     2.23797985    -1.82423541
H      0.56312603     2.69796475    -1.63854717
H      3.04027792     4.24930711    -0.78723532
H      1.46709059     4.88002744    -1.29819123
H      1.59572704     4.99853176     1.25284178
      14
Molecule      15511 -1460.29171805   O=CC1CCOC1=O
O     -0.36375470     0.46506378    -0.59829860
C      0.39145422     0.81887986     0.26765052
C      1.36673533     1.97708216     0.11680715
C      1.22994196     2.80051824    -1.16162523
C      1.47899207     4.23652295    -0.66984165
O      1.16791409     4.24429462     0.73725348
C      1.15602469     2.99389635     1.25069948
O      0.98869952     2.75943649     2.41213382
H      0.42652162     0.32703020     1.26016688
H      2.37452218     1.56328984     0.26135267
H      1.92996773     2.50859716    -1.94563841
H      0.21798123     2.68143351    -1.55662364
H      2.52452072     4.54146611    -0.78780702
H      0.84133465     4.98085819    -1.14989761
      15
Molecule      15512 -1483.69782124   O=C[C-]1[NH2+]CCC1=O
O     -0.36852337     0.02340575     0.15000186
C     -0.08019637     1.20460535     0.09799970
C      1.21089072     1.79217841     0.02467571
N      1.25951785     3.27860063    -0.05433907
H      1.12533235     3.63229348    -1.00843642
H      0.52754102     3.71062410     0.51283998
C      2.64578517     3.67541793     0.43070478
C      3.51459383     2.50417493     0.00097100
C      2.54335557     1.27948724     0.02584827
O      2.93970615     0.13030676     0.03913241
H     -0.90141621     1.98368819     0.12220052
H      2.89974569     4.65241953     0.01345719
H      2.57554779     3.74755456     1.51738046
H      3.91237231     2.63818079    -1.01159551
H      4.35663772     2.33735660     0.67347332
      14
Molecule      15513 -1440.43543592   O=CC1OCCC1=O
O      0.40603957    -0.10691301     0.10474505
C      0.17997521     1.07205495     0.11625054
C      1.27362544     2.14362532     0.12914874
O      2.56167286     1.62921158     0.32179888
C      3.13920815     1.35959902    -0.96566053
C      2.63388684     2.48181318    -1.87719101
C      1.29031801     2.84793817    -1.24908574
O      0.40718815     3.51891498    -1.70682973
H     -0.85113114     1.48684909     0.09247160
H      1.03339253     2.87316942     0.91282151
H      4.22253158     1.34839932    -0.83678811
H      2.81324354     0.37523448    -1.32328723
H      3.28059307     3.36527537    -1.82645254
H      2.51231886     2.21042566    -2.92761123
      12
Molecule      15514 -1267.75173265   O=CC1OCOC1=O
O      0.13624066    -0.04787962    -0.12346160
C      0.08890246     1.13194612     0.08737141
C      1.33419825     2.02673440     0.10291748
O      2.53881489     1.30931320     0.04462078
C      2.93461204     1.28004690    -1.30815915
O      2.34651750     2.41936607    -1.94233042
C      1.34515084     2.89588777    -1.16495971
O      0.62512105     3.80072534    -1.45637023
H     -0.86131643     1.67745071     0.26842978
H      1.31250002     2.66732428     0.99130350
H      4.02200295     1.36409865    -1.36754857
H      2.57753611     0.37468016    -1.81396432
      15
Molecule      15515 -1533.61870954   O=CN1CCCC1=O
O     -0.18834618     0.01209009     0.14361721
C     -0.03790870     1.20257742     0.10417524
N      1.17523659     1.88208437     0.07361452
C      1.22931881     3.34585618    -0.01964277
C      2.66458617     3.68132769     0.42249381
C      3.46501561     2.44782073    -0.01181949
C      2.46409915     1.29454707     0.06484286
O      2.70630580     0.12056648     0.09937764
H     -0.88438358     1.92047580     0.09443875
H      1.04546904     3.67192709    -1.05162260
H      0.46894280     3.80273035     0.61885874
H      3.01995863     4.61464348    -0.01743185
H      2.69942315     3.78733125     1.51107993
H      3.80172859     2.52721520    -1.05284255
H      4.34077353     2.22742979     0.59973541
      14
Molecule      15516 -1420.73728618   O=CN1CCNC1=O
O     -0.19240806     0.03765702    -0.26530637
C     -0.03219945     1.22344811    -0.16015236
N      1.17396831     1.88614214    -0.01230339
C      1.25737316     3.33548413     0.16728157
C      2.74459177     3.62164604    -0.11502768
N      3.34642012     2.34402820     0.22733014
C      2.46292295     1.28834761     0.07626282
O      2.73055655     0.11859913     0.04316184
H     -0.86879067     1.95345607    -0.18207575
H      0.59220818     3.86400291    -0.51893299
H      0.99592919     3.61623020     1.19462165
H      2.90390879     3.88774176    -1.16951537
H      3.12674426     4.43403775     0.50787280
H      4.31503862     2.14685267     0.03140039
      13
Molecule      15517 -1353.28441083   O=CN1CCOC1=O
O     -0.16673993     0.02899491    -0.25853056
C     -0.03414185     1.21593919    -0.15165553
N      1.16756855     1.89970898    -0.00379661
C      1.24453480     3.34671673     0.15991803
C      2.74351634     3.58171126    -0.08085779
O      3.36026492     2.31756726     0.18587821
C      2.44482788     1.30848266     0.11255202
O      2.72417612     0.15354658     0.15745933
H     -0.88166893     1.93088534    -0.17000234
H      0.61811765     3.87198839    -0.56478069
H      0.94200071     3.64781863     1.16970126
H      2.95079848     3.86512379    -1.11839825
H      3.17497947     4.32691120     0.58851175
      18
Molecule      15518 -1836.09082379   CC1=C(CCC1)C#C
C     -0.11963334     1.50180962     0.10015817
C      0.05247579     0.02142291     0.01536219
C      0.06361025    -0.73145539    -1.10200626
C      0.32103220    -2.19895403    -0.79429819
C      0.11951771    -2.27655592     0.73746077
C      0.29889203    -0.82592146     1.24301808
C     -0.08739170    -0.26250179    -2.42893362
C     -0.21512879     0.09496864    -3.57386980
H      0.75686955     1.97184329     0.56540111
H     -0.26542778     1.94566544    -0.88718755
H     -0.98003157     1.76196829     0.73012795
H     -0.35059589    -2.86457561    -1.34557534
H      1.34249303    -2.47281101    -1.09101236
H     -0.89949281    -2.61253189     0.95334660
H      0.80131161    -2.98218094     1.21850400
H      1.31513169    -0.64495785     1.62499884
H     -0.38055492    -0.57600912     2.06686622
H     -0.32678788     0.41957999    -4.57834027
      17
Molecule      15519 -1753.45410182   CC1=C(CCC1)C#N
C     -0.00190829     1.50905778     0.07261769
C      0.05174225     0.01967481     0.00651605
C      0.05033255    -0.74962119    -1.09793727
C      0.05985468    -2.23438803    -0.77885640
C      0.42011046    -2.25298399     0.72692950
C      0.06539720    -0.84085444     1.24942587
C     -0.00619418    -0.25908147    -2.42977588
N     -0.04912353     0.12054029    -3.52447538
H      0.86900307     1.90413345     0.61009517
H     -0.03203678     1.96125152    -0.92110803
H     -0.88681687     1.83873309     0.63154638
H     -0.92863136    -2.67038393    -0.97344412
H      0.77336831    -2.79176736    -1.39298437
H     -0.09325583    -3.04837631     1.27159787
H      1.49500600    -2.42250522     0.84049042
H      0.77296648    -0.47264331     2.00102623
H     -0.92565179    -0.81205007     1.72577646
      16
Molecule      15520 -1644.00641027   CC1=C(COC1)C#C
C     -0.02657304     1.50270753     0.09714222
C      0.03571887     0.01600481     0.01149491
C      0.03003596    -0.75913303    -1.08414051
C      0.10906641    -2.21464862    -0.67412862
O      0.15951890    -2.20200607     0.74670654
C      0.11877798    -0.86570913     1.22744306
C     -0.03685255    -0.35215354    -2.43461349
C     -0.09270996    -0.04479779    -3.59901206
H      0.85513528     1.90516342     0.61178536
H     -0.08200947     1.95230869    -0.89651769
H     -0.90108208     1.82794908     0.67480494
H     -0.76624154    -2.78617596    -1.01753034
H      1.00448834    -2.70785251    -1.08124664
H      1.01800338    -0.65088853     1.82891459
H     -0.74936538    -0.72824643     1.89370748
H     -0.14242942     0.23480510    -4.62211901
      15
Molecule      15521 -1560.07074370   CC1=C(COC1)C#N
C     -0.02843683     1.50060518     0.07547955
C      0.03512737     0.01405644     0.00200663
C      0.02519472    -0.77685898    -1.08050116
C      0.10746618    -2.23052931    -0.66849629
O      0.16543683    -2.19976296     0.75155197
C      0.12542894    -0.86125051     1.22290155
C     -0.05007072    -0.35705089    -2.43170189
N     -0.11103032    -0.03209507    -3.54253236
H      0.85520039     1.90143788     0.58670722
H     -0.08843502     1.94948848    -0.91802265
H     -0.90067300     1.82280093     0.65708428
H     -0.76966720    -2.80449444    -1.00097764
H      1.00153037    -2.72522538    -1.07503398
H      1.02751241    -0.63752525     1.81534973
H     -0.74026471    -0.71654111     1.88955520
      18
Molecule      15522 -1810.61707690   CC1=C(CCC1)C=O
C     -0.01665790     1.50842485     0.08952118
C      0.04126927     0.01812993    -0.01474534
C      0.03592875    -0.76057033    -1.11761192
C      0.05676798    -2.23540557    -0.77403954
C      0.43520610    -2.24329404     0.72584946
C      0.06775627    -0.83075132     1.23786621
C     -0.02596096    -0.30473556    -2.50395810
O     -0.06705782    -1.05449562    -3.45866860
H      0.86085758     1.88722346     0.62847182
H     -0.06524270     2.01035200    -0.87795065
H     -0.89214262     1.81422977     0.67660051
H     -0.93203377    -2.67805955    -0.95212907
H      0.75623916    -2.79551040    -1.40062658
H     -0.05980892    -3.03897459     1.28738380
H      1.51394645    -2.39650582     0.83085118
H      0.76834752    -0.44499078     1.98803240
H     -0.92472004    -0.80810894     1.71304124
H     -0.02995404     0.79622991    -2.65514880
      17
Molecule      15523 -1694.35965259   CC1=C(CCN1)C=O
C      0.08851416     1.51710982     0.00235320
C     -0.02846427     0.02716228     0.02634533
C     -1.14020628    -0.76185701     0.02570045
C     -0.71280763    -2.21614001     0.10916102
C      0.80883686    -2.13784093    -0.16391526
N      1.12201398    -0.72308012     0.10461243
C     -2.51416877    -0.34253771     0.02319773
O     -3.46810857    -1.10380131     0.05161634
H      0.62152211     1.87095698     0.89188242
H      0.66196786     1.84649106    -0.87269054
H     -0.88850345     1.99832137    -0.02978783
H     -0.91917791    -2.62466750     1.10599011
H     -1.23772947    -2.85290419    -0.60653173
H      1.39948487    -2.79521510     0.47921831
H      1.03715275    -2.38896288    -1.20909984
H      1.98258498    -0.33602214    -0.25345420
H     -2.67911570     0.75854084    -0.01660378
      16
Molecule      15524 -1618.07332645   CC1=C(COC1)C=O
C      0.05266740     1.50321569     0.01876220
C     -0.02195174     0.01417319    -0.04492198
C     -1.08178507    -0.80906468     0.02970182
C     -0.62782590    -2.24117806    -0.08819194
O      0.79081979    -2.17281705    -0.23795177
C      1.21833171    -0.82253897    -0.21897463
C     -2.48768856    -0.45641961     0.19764938
O     -3.37919083    -1.27820324     0.25326476
H      0.69554687     1.81961890     0.84940819
H      0.50728272     1.90371507    -0.89573418
H     -0.92446097     1.97139237     0.14673397
H     -0.88641120    -2.83173713     0.80175082
H     -1.07593337    -2.74719473    -0.95464690
H      1.74587756    -0.57067230    -1.15464222
H      1.93535377    -0.65538649     0.60270542
H     -2.71065325     0.62917219     0.27436155
      17
Molecule      15525 -1696.32689478   NC1=C(CCC1)C=O
N      0.08682502     1.32705147     0.25751178
C     -0.00575335    -0.00872966     0.00726224
C     -1.11058832    -0.81036467    -0.02158064
C     -0.72931686    -2.24541338    -0.32142231
C      0.80121432    -2.26409240    -0.09307087
C      1.25263677    -0.79763103    -0.27463033
C     -2.47427669    -0.38431713     0.15599470
O     -3.45021666    -1.11194731     0.09307640
H      0.93732147     1.80241385     0.00738064
H     -0.74414339     1.89519176     0.24224539
H     -1.26013939    -2.95640463     0.31817343
H     -0.98761069    -2.51304058    -1.35495688
H      1.01517649    -2.57969914     0.93280743
H      1.32797917    -2.94946072    -0.76132766
H      1.58440510    -0.59439591    -1.30333563
H      2.07893646    -0.50940552     0.38528296
H     -2.61212072     0.70513147     0.37047471
      15
Molecule      15526 -1502.81615224   NC1=C(COC1)C=O
N      0.06881691     1.35289630    -0.08243562
C     -0.01304272    -0.00377778    -0.04103295
C     -1.09094563    -0.82970990    -0.02325824
C     -0.60905841    -2.25706245    -0.07450809
O      0.82147413    -2.17859514     0.00119962
C      1.24334932    -0.83803344    -0.10255047
C     -2.48313345    -0.46765352     0.03073079
O     -3.40590049    -1.26252632     0.03132976
H      0.93351889     1.78811368     0.19469004
H     -0.75739569     1.89885698     0.10076786
H     -0.97838650    -2.86035857     0.76402137
H     -0.90912352    -2.76671947    -1.00195599
H      1.78285752    -0.65414219    -1.04800244
H      1.93654083    -0.59455092     0.71907623
H     -2.69078095     0.62921269     0.07971444
      18
Molecule      15527 -1828.56384771   CC1=CCCC1C#C
C     -0.00611215     1.50305766    -0.00108838
C      0.03870808     0.00997712    -0.03910069
C     -0.00466058    -0.78725498    -1.10677205
C     -0.00090893    -2.25389477    -0.75526565
C      0.41366956    -2.25029824     0.73471861
C      0.06657674    -0.82065197     1.24888706
C      0.98202184    -0.32752968     2.27224126
C      1.74436495     0.07704790     3.10994783
H      0.86034208     1.90840749     0.53358288
H     -0.02611022     1.92788245    -1.00807841
H     -0.89525675     1.85819559     0.53654101
H     -0.08315405    -0.43130285    -2.12909324
H     -0.99910487    -2.69206185    -0.89999352
H      0.68415601    -2.84427309    -1.37408177
H     -0.07010812    -3.03072299     1.32635767
H      1.49419766    -2.39414441     0.81795835
H     -0.94755871    -0.81560588     1.68039444
H      2.41465472     0.43162491     3.85305365
      17
Molecule      15528 -1747.14261158   CC1=CCCC1C#N
C     -0.06161150     1.50906525     0.03353227
C      0.01482701     0.01760386    -0.01830242
C      0.02883226    -0.77565575    -1.08946270
C      0.05352297    -2.24403259    -0.74994202
C      0.39925679    -2.24931905     0.75825164
C      0.00984340    -0.82707181     1.25955615
C      0.90036241    -0.32104979     2.30500744
N      1.60793268     0.08600332     3.12381625
H      0.78098554     1.92994903     0.59436377
H     -0.06003053     1.94083505    -0.97026369
H     -0.97356254     1.84150695     0.54633467
H     -0.01896087    -0.41374440    -2.11117062
H     -0.92471877    -2.70552295    -0.94518173
H      0.78242606    -2.80976365    -1.34016910
H     -0.10666357    -3.03587075     1.32149148
H      1.47516026    -2.38745210     0.89117192
H     -1.00517780    -0.82878990     1.68454430
      16
Molecule      15529 -1618.80311996   CC1=CCNC1C#N
C     -0.12587966     1.51674897     0.02184331
C     -0.01337168     0.02855082    -0.01688962
C      0.07444615    -0.78489692    -1.06567982
C      0.15683648    -2.22804685    -0.66191544
N      0.30046676    -2.16048480     0.80144307
C     -0.01640347    -0.80662182     1.26018350
C      0.96989010    -0.32193883     2.25149362
N      1.72127314     0.08066324     3.03176785
H      0.69198713     1.95908756     0.60220864
H     -0.10390908     1.94002046    -0.98504549
H     -1.05985233     1.83188730     0.50441698
H      0.07888619    -0.46781818    -2.10171307
H     -0.74329599    -2.78089495    -0.97944986
H      1.01578644    -2.74098106    -1.11791432
H     -0.22884237    -2.86755741     1.29038220
H     -1.00316729    -0.72773083     1.75138923
      16
Molecule      15530 -1636.44241113   CC1=CCOC1C#C
C     -0.17451448     1.51955520    -0.00662276
C     -0.04640806     0.03304857    -0.02104965
C      0.09753465    -0.80167010    -1.04477862
C      0.19586031    -2.21913065    -0.56576208
O      0.01675863    -2.14815725     0.84931794
C     -0.05248772    -0.78381138     1.26493663
C      1.05999038    -0.43315463     2.15785362
C      1.96502015    -0.12521727     2.88648062
H      0.62194387     1.97180633     0.59537272
H     -0.12417578     1.93386727    -1.01638875
H     -1.12569345     1.83084603     0.44358834
H      0.14831365    -0.52588352    -2.09109122
H     -0.58184861    -2.86996541    -0.99202047
H      1.16955818    -2.67661873    -0.80359613
H     -0.99439242    -0.63841702     1.81914268
H      2.76566404     0.13471985     3.53415331
      15
Molecule      15531 -1553.67391217   CC1=CCOC1C#N
C     -0.17239385     1.52730895     0.00588119
C     -0.05003973     0.04039677    -0.01497419
C      0.09155314    -0.79767593    -1.03682099
C      0.19152255    -2.21456154    -0.55880124
O     -0.00407548    -2.14117426     0.85900825
C     -0.05743727    -0.78544233     1.26455984
C      1.09283752    -0.44582576     2.13624580
N      1.98497425    -0.15331376     2.80982203
H      0.63146890     1.97838758     0.59938040
H     -0.12817928     1.94146057    -1.00382073
H     -1.11880093     1.84094478     0.46359048
H      0.14079486    -0.52278348    -2.08306511
H     -0.58030625    -2.87003349    -0.98488267
H      1.16975761    -2.66684247    -0.78198290
H     -0.97050825    -0.61986715     1.85677548
      18
Molecule      15532 -1804.10290110   CC1=CCCC1C=O
C     -0.34874137     1.49476528     0.09228713
C     -0.08925755     0.02261500     0.03609200
C      0.13443517    -0.73592003    -1.03937413
C      0.35981796    -2.18999762    -0.71247135
C      0.00118284    -2.27204511     0.79676628
C     -0.01236052    -0.81056980     1.31500029
C      1.26929424    -0.43287685     2.03925220
O      1.34021032     0.33913875     2.96046412
H      0.36269588     1.99949088     0.75636037
H     -0.28292713     1.95169103    -0.89855239
H     -1.34715023     1.70123558     0.49850231
H      0.15707646    -0.35697840    -2.05624273
H     -0.25932570    -2.85919785    -1.32129713
H      1.40041997    -2.48393457    -0.90543465
H     -0.99498399    -2.70328574     0.92472301
H      0.69546020    -2.90494708     1.35832022
H     -0.84324013    -0.59356554     1.99513142
H      2.18570372    -0.90842984     1.61455883
      17
Molecule      15533 -1698.99129999   CC1=CCCN1C=O
C     -0.09987285     1.53540202    -0.01287084
C     -0.03476864     0.04374360    -0.05115950
C     -0.04732257    -0.75675511    -1.12267709
C      0.08661432    -2.20908484    -0.73485078
C     -0.07086637    -2.15962874     0.80480440
N      0.05267514    -0.72622304     1.13789546
C      0.20170800    -0.28439756     2.41811449
O      0.29053447     0.87081844     2.78209433
H      0.78756577     1.96149235     0.46076479
H     -0.18535327     1.91815233    -1.03283326
H     -0.95501008     1.88238521     0.57366416
H     -0.09958596    -0.40512066    -2.14332584
H     -0.67318297    -2.85136417    -1.19141161
H      1.06169845    -2.61804282    -1.03210954
H     -1.05792609    -2.52624799     1.10956370
H      0.68576230    -2.74313233     1.33444213
H      0.23823163    -1.13645421     3.12685179
      16
Molecule      15534 -1611.42800117   CC1=CCOC1C=O
C     -0.14973922     1.52221068     0.01732448
C     -0.02361176     0.03271196     0.01999199
C      0.13944283    -0.80133123    -1.00386383
C      0.19942916    -2.22238904    -0.52593260
O     -0.06447850    -2.14683353     0.87585786
C     -0.06028791    -0.80245305     1.29415412
C      1.14673282    -0.48623501     2.18239081
O      2.09874805    -1.20367358     2.31930623
H      0.66625365     2.00181452     0.57121602
H     -0.13805087     1.91571993    -1.00202051
H     -1.08413291     1.84144957     0.49549069
H      0.21925093    -0.52114672    -2.04708163
H     -0.55712909    -2.86607440    -0.99699072
H      1.18267842    -2.68456160    -0.70353217
H     -0.96445660    -0.59099668     1.89312592
H      1.07483144     0.49984445     2.70156545
      16
Molecule      15535 -1588.39903117   CC1=NCCN1C=O
C     -0.03867186     1.50915727    -0.04548668
C     -0.01415817     0.01620341    -0.05728119
N     -0.03666661    -0.68684587    -1.12051157
C     -0.00181418    -2.10534094    -0.74949172
C      0.05220369    -2.16083233     0.80202293
N      0.03707435    -0.72998623     1.14630753
C      0.06721693    -0.26652526     2.43549217
O      0.05503400     0.89416152     2.78061379
H      0.84473149     1.90927499     0.45797031
H     -0.07620829     1.85695141    -1.07810305
H     -0.90244188     1.88012572     0.51153415
H     -0.88785396    -2.61062093    -1.14795842
H      0.87001466    -2.58347838    -1.20811194
H     -0.81037317    -2.67407645     1.23750747
H      0.96153899    -2.64042994     1.17659833
H      0.10294214    -1.10465378     3.15910277
      15
Molecule      15536 -1477.01296287   NC1=NCCN1C=O
N     -0.02742589     1.34799419     0.17680836
C     -0.07769793    -0.00190007     0.06287015
N     -1.13032690    -0.72721448     0.02124738
C     -0.71524876    -2.12547283    -0.07600774
C      0.83240239    -2.14823387     0.08838756
N      1.15386412    -0.71633393     0.02939347
C      2.40694655    -0.20108023    -0.09467387
O      2.68873702     0.98194765    -0.17308062
H      0.85935870     1.78879376    -0.02694477
H     -0.88588403     1.83651820    -0.01419680
H     -1.20394795    -2.72855866     0.69619883
H     -1.01935800    -2.54310053    -1.04444591
H      1.13838287    -2.56919366     1.05191725
H      1.34336739    -2.69637571    -0.70711900
H      3.17784819    -0.99269635    -0.12302018
      18
Molecule      15537 -1824.40408744   CC1C=CCC1C#C
C      0.45348320     1.55735226    -0.34900928
C      0.02844941     0.13576629     0.05203118
C      0.19899238    -0.84431920    -1.08881896
C      1.23414819    -1.66307210    -0.91480668
C      1.93907161    -1.41731064     0.39597891
C      0.91296771    -0.53153682     1.16787740
C      1.50937513     0.37682080     2.13407263
C      2.00914386     1.11988790     2.93717910
H      1.49633702     1.58023169    -0.68100414
H     -0.16782299     1.92169785    -1.17375854
H      0.35046113     2.24974252     0.49079955
H     -1.01240853     0.17915419     0.39452891
H     -0.43283473    -0.81093057    -1.97024865
H      1.57441931    -2.40503450    -1.62878814
H      2.17335264    -2.33325878     0.94828062
H      2.89113355    -0.89185703     0.24625689
H      0.25245519    -1.21886767     1.71060611
H      2.44977852     1.77456184     3.64750754
      17
Molecule      15538 -1743.04685728   CC1C=CCC1C#N
C      0.43067338     1.56918458    -0.24088797
C      0.00026612     0.11847897     0.03077855
C      0.31106911    -0.79244624    -1.13759297
C      1.33401753    -1.61008697    -0.90140787
C      1.89460174    -1.43949437     0.48888606
C      0.78273509    -0.59973627     1.18871448
C      1.28135939     0.28536839     2.23483643
N      1.67767478     0.98698729     3.06408916
H      1.50180656     1.63124203    -0.45734482
H     -0.10842778     1.96589532    -1.10680818
H      0.21894168     2.21320225     0.61706870
H     -1.06981185     0.12031620     0.26826256
H     -0.22510654    -0.71227014    -2.07690093
H      1.76155487    -2.30545967    -1.61464653
H      2.06888307    -2.38476562     1.01220546
H      2.85523514    -0.90956950     0.47204096
H      0.08867780    -1.30193598     1.66280009
      15
Molecule      15539 -1510.86082363   CC1N=CNC1C#N
C     -0.21818219     1.56136656    -0.07319698
C      0.08119711     0.06815278    -0.05973512
N      0.99812247    -0.32792277    -1.14214144
C      1.83057943    -1.14817692    -0.64013309
N      1.67291253    -1.48614737     0.70255161
C      0.74702700    -0.49084400     1.26248244
C      1.45908267     0.52162922     2.05867982
N      2.03675967     1.29280806     2.69752657
H      0.69566603     2.14614290     0.05987904
H     -0.66117900     1.83041565    -1.03494661
H     -0.92060082     1.83181802     0.72133152
H     -0.85611294    -0.48610552    -0.20116027
H      2.61890834    -1.63378714    -1.20780212
H      2.49619641    -1.71923944     1.24057312
H      0.00268388    -0.96270149     1.90932585
      15
Molecule      15540 -1528.83708739   CC1N=COC1C#C
C      0.06883288     1.53273478    -0.18169355
C      0.01450562     0.02450500     0.04218418
N      0.49926891    -0.70437628    -1.14431932
C      1.43241124    -1.46078293    -0.75085761
O      1.78511777    -1.49175801     0.55700620
C      0.90714049    -0.53407215     1.22091330
C      1.70397598     0.43792007     1.95236952
C      2.34255929     1.24167677     2.57657576
H      1.09434064     1.86431053    -0.36342599
H     -0.53795194     1.78887510    -1.05372139
H     -0.31755407     2.07256123     0.68720122
H     -1.02582903    -0.26904491     0.22067195
H      2.01403877    -2.12618039    -1.37960311
H      0.29830895    -1.10718635     1.92730972
H      2.91157613     1.95146236     3.12514096
      14
Molecule      15541 -1444.65167204   CC1N=COC1C#N
C      0.05873801     1.54407962    -0.13546367
C      0.02074453     0.02767237     0.02595955
N      0.58455941    -0.65523473    -1.15073337
C      1.47805110    -1.44110201    -0.73055283
O      1.73755864    -1.52577639     0.60469048
C      0.86014914    -0.56095682     1.22759000
C      1.66783630     0.41460310     1.96616121
N      2.28042073     1.19282720     2.56070788
H      1.08482512     1.90079001    -0.25710661
H     -0.51189785     1.82403307    -1.02386821
H     -0.37900990     2.04319654     0.73365178
H     -1.02026824    -0.29373127     0.13934129
H      2.09278669    -2.09521749    -1.33780947
H      0.22787831    -1.09488608     1.94198509
      15
Molecule      15542 -1505.78929210   CN1C=NCC1C#N
C      0.06297160     1.39164104     0.09379876
N     -0.16572591    -0.03816072     0.05161771
C      0.03493159    -0.82675326    -1.06826559
N      0.14099620    -2.08633936    -0.90426377
C      0.01870033    -2.31993010     0.54071188
C      0.06639113    -0.89955428     1.21313693
C      1.36078409    -0.61565052     1.86251762
N      2.37355886    -0.38224223     2.36858419
H      1.08584375     1.64583993     0.40390698
H     -0.11298579     1.80487567    -0.90219751
H     -0.63712091     1.87021490     0.78644901
H      0.05518979    -0.34173745    -2.04017017
H     -0.94080872    -2.80343941     0.75616448
H      0.81359609    -2.97354570     0.90548189
H     -0.71770452    -0.77109211     1.96643106
      16
Molecule      15543 -1638.83071217   OC1C=CCC1C#C
O      0.11921869     1.39879817    -0.19345390
C      0.03169687     0.00261712    -0.03271141
C      0.69393420    -0.55590751     1.20927201
C     -0.01565821    -1.53452059     1.76367747
C     -1.29548015    -1.81229396     1.01028253
C     -1.43530685    -0.57016604     0.07557030
C     -2.32813738     0.42964112     0.64984155
C     -3.03512355     1.27231215     1.13817780
H     -0.46861547     1.80139794     0.45933708
H      0.50892414    -0.41021124    -0.93118220
H      1.66057940    -0.19338407     1.53909470
H      0.27851907    -2.11341159     2.63220865
H     -1.20850337    -2.73056438     0.41435247
H     -2.16489890    -1.93967403     1.66167567
H     -1.81134242    -0.85029470    -0.91287290
H     -3.68488598     1.99985906     1.55838995
      15
Molecule      15544 -1556.74055095   OC1C=CCC1C#N
O      0.12551193     1.41173115    -0.14636601
C      0.03371657     0.01410139    -0.01830845
C      0.71429866    -0.58570300     1.19219078
C     -0.00150288    -1.55778595     1.75025173
C     -1.30732275    -1.80112636     1.03043478
C     -1.43571922    -0.55358806     0.10373541
C     -2.29938879     0.45809292     0.70940146
N     -2.95405031     1.27121828     1.20692850
H     -0.28671630     1.81826199     0.62637973
H      0.48191605    -0.37352766    -0.94162318
H      1.69820830    -0.25228085     1.50018991
H      0.30366278    -2.15678994     2.60061176
H     -1.26103658    -2.71586693     0.42615092
H     -2.16122303    -1.91200699     1.70475737
H     -1.84590857    -0.80375652    -0.87770578
      18
Molecule      15545 -1798.45406086   CC1C=CCC1C=O
C     -0.05959037     1.60122088     0.00157870
C      0.05115785     0.06983076     0.00339102
C      0.79032325    -0.51979271    -1.17867198
C      1.59631750    -1.52066178    -0.83419296
C      1.55884465    -1.79394436     0.65013027
C      0.81113760    -0.55703408     1.22884316
C      1.82361490     0.40910006     1.80879558
O      1.71653514     0.96151391     2.87370286
H      0.92108516     2.08222933    -0.07116276
H     -0.65646294     1.93814061    -0.85196720
H     -0.54294550     1.96316755     0.91401703
H     -0.97492036    -0.32740041     0.00878063
H      0.62182536    -0.16804449    -2.19122626
H      2.19207009    -2.11327530    -1.51955515
H      1.01799611    -2.72297092     0.87272667
H      2.55951396    -1.91577690     1.08571682
H      0.11889663    -0.81182534     2.03409985
H      2.72055922     0.57543943     1.16647152
      17
Molecule      15546 -1695.13650932   CC1C=CCN1C=O
C     -0.02057232     1.62155695    -0.00078689
C     -0.00251346     0.08511618     0.01547134
C      0.73831668    -0.51099068    -1.15700183
C      1.78726725    -1.23045644    -0.77142893
C      1.91491517    -1.26497140     0.72553834
N      0.75508586    -0.47592909     1.14769783
C      0.34937405    -0.45302574     2.43918808
O      0.94197489    -0.98245577     3.35893701
H      0.99879399     2.01684982    -0.02918562
H     -0.55997165     1.98463238    -0.88188935
H     -0.52236257     2.01722329     0.88714999
H     -1.04253645    -0.27398050     0.04400610
H      0.42571980    -0.32462145    -2.17692616
H      2.48573825    -1.74227862    -1.42125400
H      1.86554621    -2.27759364     1.14640228
H      2.85582355    -0.82570802     1.08533680
H     -0.59764941     0.10782364     2.57417600
      15
Molecule      15547 -1503.23658358   CC1N=COC1C=O
C      0.12678701     1.55013055    -0.09844880
C      0.03642600     0.02901738     0.02940832
N      0.60854924    -0.63203723    -1.15620365
C      1.46601294    -1.46001490    -0.73442305
O      1.68190355    -1.59369930     0.59695467
C      0.83766667    -0.61987136     1.22907635
C      1.67646716     0.36048436     2.02896235
O      2.86716197     0.48247360     1.93308844
H      1.16770129     1.88031381    -0.16279531
H     -0.38389307     1.86331111    -1.01203227
H     -0.34894388     2.05260979     0.74988997
H     -1.01926859    -0.25502621     0.10310807
H      2.07404877    -2.11210599    -1.35075889
H      0.16447673    -1.13834099     1.92174228
H      1.07522789     0.98433417     2.72937123
      16
Molecule      15548 -1614.85106532   OC1C=CCC1C=O
O      0.12761133     1.44059348    -0.17431620
C      0.13346246     0.02288782     0.00680121
C      0.54378083    -0.37034914     1.40342875
C     -0.46078767    -0.90701545     2.09494990
C     -1.72375411    -1.04835036     1.28512212
C     -1.28912419    -0.63558588    -0.13848787
C     -2.23403507     0.31095923    -0.84978191
O     -3.21756524     0.80060226    -0.35417316
H     -0.29082860     1.82982132     0.60272029
H      0.81842695    -0.34017071    -0.76506706
H      1.53574311    -0.15103192     1.78185334
H     -0.40611903    -1.21259478     3.13462547
H     -2.11777766    -2.07027179     1.31012180
H     -2.52668753    -0.39989159     1.65595514
H     -1.18361534    -1.52026140    -0.77848136
H     -1.94920026     0.54037178    -1.89871721
      18
Molecule      15549 -1823.72323967   CC1CC=CC1C#C
C     -0.71681299     1.29108506    -0.05419460
C      0.08119279    -0.00849164    -0.07664532
C      1.30150658    -0.01192765    -1.03151707
C      2.24869003    -0.98838104    -0.37952459
C      1.90592064    -1.25706285     0.87747694
C      0.66167966    -0.48728028     1.30411462
C      1.00700709     0.58765518     2.23498213
C      1.30470119     1.46270244     3.00495568
H     -0.10024160     2.12691170     0.28891622
H     -1.08970122     1.52917056    -1.05602828
H     -1.58058335     1.21951205     0.61486692
H     -0.57931485    -0.82046519    -0.40336493
H      1.02056387    -0.29561056    -2.05209976
H      1.76162894     0.98470905    -1.10214233
H      3.12245630    -1.38677302    -0.88369693
H      2.45016977    -1.88873217     1.56940488
H     -0.06530044    -1.13989917     1.80486409
H      1.56710078     2.23355820     3.68634033
      17
Molecule      15550 -1742.47958872   CC1CC=CC1C#N
C     -0.66385095     1.33067738    -0.02078883
C      0.09271498     0.00599735    -0.05115729
C      1.26380949    -0.06088791    -1.06431344
C      2.22534553    -1.03078988    -0.42569220
C      1.94384111    -1.25524177     0.85488152
C      0.72904152    -0.45636255     1.30837488
C      1.13295716     0.65172605     2.18367035
N      1.45746522     1.52286616     2.87152323
H     -0.00668850     2.15923429     0.25999525
H     -1.08458911     1.55025050    -1.00720207
H     -1.49105038     1.30430856     0.69571537
H     -0.60756836    -0.79403585    -0.31667726
H      0.92544758    -0.37824736    -2.05665659
H      1.73917151     0.92158702    -1.19787296
H      3.06482364    -1.46342891    -0.95844043
H      2.50807393    -1.87523253     1.54041946
H      0.01796131    -1.06519653     1.87908893
      15
Molecule      15551 -1510.78866004   CC1NC=NC1C#N
C      0.04897964     1.55081856    -0.17101076
C     -0.02859589     0.03965292     0.04316325
N      0.59285291    -0.71868875    -1.05937742
C      1.84062419    -1.11268905    -0.62012387
N      2.08376034    -1.04540669     0.63322569
C      0.83837876    -0.51623380     1.23469591
C      1.10962813     0.46799961     2.28536800
N      1.28989551     1.24998834     3.11629438
H      1.08763740     1.88218742    -0.26523182
H     -0.49102586     1.83288623    -1.08103883
H     -0.40279891     2.08537005     0.66852568
H     -1.07073379    -0.26614900     0.16658860
H      0.50880350    -0.34533330    -1.99480240
H      2.55720477    -1.50308376    -1.33705816
H      0.30687088    -1.35337439     1.70688523
      15
Molecule      15552 -1529.50726750   CC1OC=NC1C#C
C     -0.34311631     1.53415073    -0.06341794
C      0.07135087     0.07633606    -0.08173504
O      1.14169134    -0.11095724    -1.05134029
C      2.10072097    -0.81567758    -0.41756482
N      1.97683232    -1.12358835     0.80551952
C      0.68488361    -0.52818514     1.23710685
C      0.88565184     0.42723652     2.32353243
C      1.03813533     1.20925751     3.22289265
H      0.48374190     2.16977815     0.26127321
H     -0.66177314     1.84498627    -1.06197365
H     -1.17706755     1.67966674     0.62880381
H     -0.76044014    -0.55202548    -0.41675728
H      2.95105904    -1.07588494    -1.03887850
H      0.04163871    -1.33450717     1.60687764
H      1.18145560     1.89532165     4.02089867
      14
Molecule      15553 -1446.54612313   CC1OC=NC1C#N
C     -0.31157097     1.54327150    -0.03137816
C      0.06689173     0.07553787    -0.06469188
O      1.10711348    -0.13924108    -1.06066332
C      2.08516041    -0.82883839    -0.44588846
N      1.99446097    -1.12315708     0.78549933
C      0.70934595    -0.54168097     1.23201223
C      0.93089566     0.42778395     2.31316108
N      1.08062095     1.19790645     3.16102108
H      0.53882257     2.16142911     0.26657461
H     -0.65243408     1.86166709    -1.01966262
H     -1.12158046     1.70826181     0.68461951
H     -0.78702483    -0.53537749    -0.37233002
H      2.92158528    -1.09401254    -1.08306951
H      0.07499625    -1.33726926     1.63617754
      16
Molecule      15554 -1611.51585250   CN1CC=CC1C#N
C     -0.04483479     1.47654356     0.02365660
N     -0.05300131     0.03600028     0.16242057
C     -1.35949073    -0.62321450     0.09959603
C     -1.16107152    -1.86128115     0.92747904
C     -0.01546027    -1.80758552     1.59562948
C      0.69550013    -0.50235520     1.29727133
C      2.12656597    -0.67150813     0.97216494
N      3.25157729    -0.79277552     0.73853686
H      0.98656327     1.83896560    -0.02366163
H     -0.53771699     1.75794751    -0.91164261
H     -0.55832055     1.99999370     0.85227969
H     -2.17031806     0.00008955     0.52446545
H     -1.64173021    -0.83982952    -0.94010155
H     -1.88834096    -2.66193180     0.97215149
H      0.38863884    -2.53937548     2.28155771
H      0.65745073     0.15720680     2.18811752
      16
Molecule      15555 -1639.08046094   OC1CC=CC1C#C
O      0.08026728     1.44991365     0.26810358
C      0.02948671     0.04764566     0.11824463
C      0.61750919    -0.56771526     1.40521293
C     -0.59959752    -0.87313952     2.24297856
C     -1.72434818    -0.82211226     1.53594320
C     -1.44828380    -0.49307393     0.07676441
C     -2.37539584     0.44464790    -0.54348226
C     -3.10507259     1.24555154    -1.06742491
H     -0.56592512     1.83556371    -0.33707571
H      0.57316321    -0.26641488    -0.78389327
H      1.18872571    -1.48058580     1.18860133
H      1.30660843     0.14181111     1.87350318
H     -0.53752252    -1.12865405     3.29481120
H     -2.72571646    -1.01689493     1.89943347
H     -1.46292099    -1.42257044    -0.51312557
H     -3.77303728     1.93381852    -1.52383383
      15
Molecule      15556 -1555.67503987   OC1CC=CC1C#N
O      0.08875163     1.41625185    -0.03744390
C      0.04329829     0.00923068     0.02159303
C      0.60675195    -0.54189308     1.35609099
C     -0.62711902    -0.74048215     2.20177650
C     -1.74060605    -0.73644919     1.47181770
C     -1.42738910    -0.54607206    -0.00581832
C     -2.37051634     0.32027049    -0.71051414
N     -3.14272322     0.98946161    -1.24997106
H     -0.42321208     1.77103575     0.69928575
H      0.60726576    -0.33263429    -0.84831902
H      1.13522109    -1.49331152     1.20699217
H      1.33154941     0.16181430     1.77769637
H     -0.58964480    -0.90165169     3.27303589
H     -2.75142683    -0.88290979     1.83068011
H     -1.43837177    -1.52092557    -0.51444149
      18
Molecule      15557 -1798.81927137   CC1CC=CC1C=O
C     -0.70773850     1.26628415     0.05327895
C      0.09189199    -0.03460556    -0.03434979
C      1.26907417    -0.01964724    -1.04645985
C      2.25135839    -0.99324549    -0.44302518
C      1.94364635    -1.30328757     0.81622241
C      0.72162557    -0.54969354     1.30568472
C      1.16645217     0.57254629     2.23185973
O      0.79253608     0.71713035     3.36709023
H     -0.07708381     2.11805194     0.32960750
H     -1.16769896     1.50012742    -0.91234463
H     -1.50961306     1.19238655     0.79487749
H     -0.58974253    -0.83248818    -0.35116840
H      0.94810613    -0.30244804    -2.05562827
H      1.71432745     0.98180148    -1.13848287
H      3.10982203    -1.37489754    -0.98510403
H      2.51237425    -1.96112044     1.46349916
H      0.02110977    -1.16731623     1.87621210
H      1.91096892     1.26824185     1.77903191
      17
Molecule      15558 -1697.34283261   CC1CC=CN1C=O
C      0.07286108     1.57189632    -0.00049964
C      0.00575686     0.04295158     0.00932918
C      0.73582205    -0.59659923    -1.21139354
C      1.97166185    -1.21637545    -0.59913611
C      1.90435328    -1.16149830     0.73072726
N      0.73699431    -0.51995117     1.16891595
C      0.33737138    -0.44741999     2.46983877
O      0.95421646    -0.89803438     3.41350691
H      1.11371535     1.90720358    -0.04855894
H     -0.45888119     1.96736050    -0.87193842
H     -0.38318660     1.99726763     0.89841012
H     -1.03917044    -0.27812712     0.05714733
H      0.11313518    -1.34981737    -1.71057009
H      0.96851375     0.16459118    -1.96501320
H      2.77504166    -1.66156534    -1.16754021
H      2.58473281    -1.52990405     1.48358403
H     -0.63397667     0.07441018     2.57359438
      16
Molecule      15559 -1584.53796540   CC1CN=CN1C=O
C      0.00446965     1.58206172     0.00791154
C     -0.00001256     0.05348689     0.01013767
C      0.80944684    -0.57394446    -1.16949500
N      1.98197680    -1.24707546    -0.58751001
C      1.86252847    -1.17992660     0.67593362
N      0.73694764    -0.50720939     1.16138430
C      0.38426004    -0.42249942     2.48393909
O      1.02409380    -0.89147759     3.39804438
H      1.03019267     1.96373181    -0.00790981
H     -0.51587441     1.95565602    -0.87971362
H     -0.49998394     1.98875074     0.88988394
H     -1.03071083    -0.31463866     0.02448031
H      0.22056207    -1.30557108    -1.73306489
H      1.13666849     0.19197118    -1.88072996
H      2.55431333    -1.59928673     1.39566860
H     -0.56635290     0.12604896     2.62554540
      15
Molecule      15560 -1505.67885043   CC1OC=NC1C=O
C      0.14261264     1.69713440    -0.07738831
C      0.14940934     0.17947911    -0.00336857
O      0.95512745    -0.34156319    -1.10660825
C      1.95575517    -1.04625643    -0.54467333
N      2.00466497    -1.19653725     0.71366411
C      0.82544290    -0.49274014     1.24167448
C      1.21688930     0.41924849     2.39934928
O      0.48738220     1.24373363     2.88651850
H      1.15279271     2.10233992     0.03391488
H     -0.25232354     2.01484770    -1.04581625
H     -0.47918478     2.11013561     0.71889580
H     -0.86122988    -0.20884323    -0.15034432
H      2.67586821    -1.44678213    -1.24998345
H      0.14248685    -1.23218612     1.68501596
H      2.24147394     0.23176050     2.78556228
      17
Molecule      15561 -1671.14995986   CN1CC=CC1C=O
C     -0.16584109     1.51271060     0.00796111
N     -0.07327330     0.07503182     0.15364556
C     -1.33782938    -0.66200451     0.07130047
C     -1.09456068    -1.85674937     0.94956856
C      0.03479673    -1.71743302     1.63699439
C      0.71065776    -0.41018398     1.28715482
C      2.16571540    -0.64238017     0.87408406
O      3.11710342    -0.46114976     1.58675449
H      0.83514550     1.95530760     0.00255685
H     -0.64096642     1.75976460    -0.94689609
H     -0.74818791     1.99846753     0.81325337
H     -2.19810910    -0.07344792     0.44580055
H     -1.57473406    -0.93083781    -0.96835748
H     -1.78752042    -2.68592192     1.02055601
H      0.44803354    -2.40389314     2.36459360
H      0.72186148     0.27333366     2.15529524
H      2.25882970    -1.01540041    -0.17098726
      16
Molecule      15562 -1614.10244653   OC1CC=CC1C=O
O      0.02619522     1.46336216     0.04661801
C      0.10948811     0.04490402     0.06234785
C      0.57381645    -0.49107589     1.43832840
C     -0.72941140    -0.79274804     2.14218308
C     -1.75305510    -0.84789297     1.29013512
C     -1.30210844    -0.60038700    -0.12993563
C     -2.20747107     0.27662812    -0.97027218
O     -3.24320047     0.75433775    -0.58261244
H     -0.56223371     1.73007846     0.76384210
H      0.79802749    -0.20769426    -0.74658253
H      1.18485363    -1.39798175     1.33138802
H      1.19674450     0.25421302     1.94459907
H     -0.79453164    -0.96715110     3.21026744
H     -2.78545477    -1.05431023     1.54084175
H     -1.19235242    -1.55047328    -0.67971705
H     -1.84645250     0.44915659    -2.00815739
      18
Molecule      15563 -1831.89843303   CC1CCC=C1C#C
C     -0.07978650     1.56151167    -0.01095512
C      0.03147242     0.03621854     0.03952246
C      0.73352056    -0.58879932    -1.19343249
C      1.51691254    -1.81329136    -0.66277316
C      1.67089643    -1.50567712     0.80294969
C      0.86943276    -0.50538759     1.19990932
C      0.72988689    -0.01443881     2.52034560
C      0.57420879     0.43860469     3.62687130
H      0.90991776     2.02179533    -0.10510812
H     -0.68300343     1.87789817    -0.86825773
H     -0.54735002     1.95353247     0.89695473
H     -0.98432198    -0.37459974     0.13995359
H      0.03043123    -0.84351420    -1.99070940
H      1.43916806     0.14212465    -1.60437729
H      0.95551021    -2.74959581    -0.79829542
H      2.47604112    -1.95864501    -1.17250821
H      2.32285714    -2.06564532     1.46339869
H      0.45000975     0.82489261     4.60789660
      17
Molecule      15564 -1748.76911612   CC1CCC=C1C#N
C     -0.03541371     1.58914612    -0.01948902
C      0.04395243     0.06154340     0.03127103
C      0.74692882    -0.58167630    -1.19389997
C      1.51284239    -1.81387782    -0.65353826
C      1.65897926    -1.50850523     0.81264909
C      0.86658136    -0.49656383     1.19052161
C      0.73461599    -0.00746293     2.51871151
N      0.59943444     0.42096009     3.58704029
H      0.96377267     2.02999819    -0.10248921
H     -0.62221433     1.91443004    -0.88426911
H     -0.50858948     1.99299977     0.88052045
H     -0.97907219    -0.33066714     0.12546327
H      0.04386229    -0.83337477    -1.99127527
H      1.46292944     0.13783252    -1.60597100
H      0.94314516    -2.74504912    -0.78507921
H      2.47546074    -1.97324614    -1.15091017
H      2.29812855    -2.07277784     1.48165540
      16
Molecule      15565 -1642.57066861   CC1OCC=C1C#C
C      0.12334859     1.55988676    -0.10334104
C     -0.01641144     0.05073351     0.07374136
O      0.49739111    -0.62925819    -1.07365763
C      1.43894067    -1.62545344    -0.69495070
C      1.60311668    -1.47169089     0.78617874
C      0.77580309    -0.52478663     1.24036373
C      0.59043028    -0.08740764     2.57038891
C      0.39067337     0.31955673     3.68698999
H      1.17648031     1.83664761    -0.20775427
H     -0.41278491     1.88098558    -1.00045403
H     -0.29509092     2.08458047     0.76079812
H     -1.08406313    -0.19770146     0.19264588
H      1.06798253    -2.62909833    -0.96362928
H      2.38061672    -1.47522678    -1.24523032
H      2.28664767    -2.06314658     1.38073090
H      0.22742766     0.66697279     4.67705430
      15
Molecule      15566 -1558.22837590   CC1OCC=C1C#N
C      0.11457942     1.56763919    -0.10610450
C     -0.02011478     0.05777909     0.06338313
O      0.51704033    -0.61895551    -1.07532517
C      1.44434628    -1.62351659    -0.68746632
C      1.59621480    -1.47121151     0.79510862
C      0.76457067    -0.52251699     1.23105364
C      0.58172142    -0.09286751     2.56987911
N      0.40185148     0.28485288     3.65021608
H      1.16706172     1.85161079    -0.19374434
H     -0.40988141     1.88539586    -1.01090202
H     -0.32288149     2.08964995     0.75045421
H     -1.08668000    -0.19928561     0.16841708
H      1.06851413    -2.62572787    -0.95260789
H      2.39408884    -1.48311841    -1.22463707
H      2.27233990    -2.06138391     1.39923213
      15
Molecule      15567 -1506.86923590   CN1CCN=C1C#N
C     -0.02776532     1.39977581    -0.01337572
N      0.00947584    -0.02473356     0.24603002
C     -1.17664184    -0.85012518    -0.00888513
C     -0.56613905    -2.27492138    -0.01419043
N      0.88593609    -2.09353123    -0.20009263
C      1.09210357    -0.83881409    -0.04047514
C      2.41227469    -0.26715156    -0.10296910
N      3.45733255     0.22339143    -0.15446661
H      0.96150341     1.83119393     0.15215182
H     -0.34154916     1.62506680    -1.04458214
H     -0.73033969     1.88300390     0.67215875
H     -1.93588165    -0.70185869     0.76403434
H     -1.62049101    -0.58371639    -0.98104444
H     -0.73040157    -2.78653321     0.94242626
H     -0.97427272    -2.91505676    -0.80006256
      16
Molecule      15568 -1644.65400004   OC1CCC=C1C#C
O     -0.29771821     1.50756747    -0.31079935
C      0.03862755     0.15147775    -0.03996455
C     -1.18070213    -0.77150125     0.21491126
C     -1.37955340    -1.59782867    -1.07987464
C     -0.07418595    -1.42179836    -1.80782087
C      0.72525483    -0.50717933    -1.23508462
C      2.00596632    -0.09762170    -1.67647839
C      3.10390583     0.26871530    -2.01171331
H     -0.72211167     1.53736219    -1.17558102
H      0.69528605     0.20727716     0.83269173
H     -0.95980273    -1.44334550     1.04948239
H     -2.05264848    -0.17596632     0.49454574
H     -1.59325589    -2.65219492    -0.87017202
H     -2.21983693    -1.24065800    -1.69169451
H      0.17675663    -1.97206864    -2.70783007
H      4.06842006     0.59066858    -2.31701751
      15
Molecule      15569 -1561.55605861   OC1CCC=C1C#N
O     -0.09138101     1.46007307    -0.01319961
C      0.04977146     0.05273727    -0.03001466
C     -1.34851248    -0.59789245     0.00230484
C     -1.29320549    -1.79764039    -0.97439653
C     -0.09385540    -1.49745059    -1.83197028
C      0.64117369    -0.49933857    -1.32820637
C      1.85027658     0.02626373    -1.85383974
N      2.83810515     0.50650258    -2.22393397
H      0.78600498     1.85641678     0.02752598
H      0.67046581    -0.27548084     0.81880810
H     -1.65382045    -0.87977374     1.01141663
H     -2.05179237     0.15559730    -0.36316191
H     -1.14831468    -2.75015365    -0.44642800
H     -2.20829233    -1.91430779    -1.56481799
H      0.14893015    -2.05076850    -2.73192599
      18
Molecule      15570 -1807.13063429   CC1CCC=C1C=O
C      0.37619590     1.60813428    -0.13930960
C     -0.02447782     0.13314609     0.03597554
C      0.40727543    -0.78000511    -1.14949935
C      1.67330331    -1.53993205    -0.66941121
C      1.60718269    -1.40284538     0.82634108
C      0.68456379    -0.51002527     1.21402053
C      0.41735078    -0.17236600     2.61331867
O     -0.39305327     0.65245304     2.97897162
H      1.45464382     1.70746557    -0.30730217
H     -0.14109166     2.04757945    -0.99840689
H      0.11410127     2.18467103     0.75119868
H     -1.10926290     0.09767067     0.18321420
H     -0.38547375    -1.50174310    -1.36785765
H      0.58372888    -0.20917667    -2.06492843
H      1.69131740    -2.58643819    -0.99417803
H      2.60290875    -1.09265544    -1.04934745
H      2.25544598    -1.95071536     1.50400004
H      1.02299646    -0.74600857     3.35120775
      17
Molecule      15571 -1690.29652878   CC1CNC=C1C=O
C     -0.19476232     1.54989381    -0.02774552
C      0.04502215     0.03748785    -0.01095291
C      0.92110874    -0.46619923    -1.19673594
N      1.76826484    -1.51112204    -0.59312401
C      1.76897725    -1.34825867     0.76228144
C      0.81473252    -0.48767528     1.19645284
C      0.51933212    -0.22957444     2.58034984
O     -0.37469518     0.48977720     2.99522532
H      0.75532819     2.09490585    -0.00308098
H     -0.73575400     1.85036588    -0.93190256
H     -0.77761261     1.84302615     0.84694611
H     -0.93250415    -0.46305359    -0.04630961
H      0.33480772    -0.87096861    -2.02569947
H      1.54382237     0.35229770    -1.58604794
H      2.60398825    -1.81493351    -1.06786097
H      2.46130876    -1.91863230     1.37113282
H      1.19711930    -0.75565730     3.29390537
      16
Molecule      15572 -1617.47468241   CC1OCC=C1C=O
C      0.14021118     1.57754332    -0.16228760
C     -0.03093745     0.07651473     0.05416827
O      0.47926431    -0.64973385    -1.07820180
C      1.43479630    -1.61788650    -0.67258275
C      1.57127582    -1.44371449     0.80769377
C      0.73754689    -0.48761096     1.22894818
C      0.56230451    -0.07437459     2.62275350
O     -0.21838919     0.77531873     2.99252695
H      1.20007339     1.83553721    -0.24958911
H     -0.36680143     1.87847558    -1.08295841
H     -0.29193251     2.12431404     0.67929789
H     -1.10378089    -0.14619533     0.16197111
H      1.09329615    -2.63469459    -0.92985938
H      2.38777145    -1.45994609    -1.20209822
H      2.24405500    -2.02794410     1.42493130
H      1.21026377    -0.61460670     3.34783628
      16
Molecule      15573 -1568.38712669   CN1CCN=C1C=O
C      0.18606585     1.30530495    -0.37366824
N      0.09564221    -0.05805101     0.11222127
C     -1.14117553    -0.81606289    -0.10476627
C     -0.68088073    -2.25928767     0.22034989
N      0.79003840    -2.22884067     0.17653954
C      1.11687230    -0.98337196     0.11923331
C      2.57221827    -0.65882890     0.13758620
O      3.05560543     0.44746327     0.15123627
H      1.18033133     1.69857674    -0.17207464
H     -0.01252823     1.36708054    -1.45576483
H     -0.55560433     1.92613488     0.13979444
H     -1.94751386    -0.45572484     0.54144729
H     -1.47309874    -0.70957501    -1.15021467
H     -0.99148132    -2.56472793     1.22806754
H     -1.07231956    -3.00577029    -0.47604081
H      3.18530307    -1.58016408     0.14602678
      16
Molecule      15574 -1622.50730835   OC1CCC=C1C=O
O     -0.04266672     1.44360664     0.06489390
C      0.03040538     0.03246378     0.01935792
C     -1.38705127    -0.57624001    -0.02959215
C     -1.29116971    -1.79107208    -0.98868981
C     -0.04734964    -1.50423636    -1.78644729
C      0.67143339    -0.50903332    -1.24962576
C      1.93062044     0.01844206    -1.76345036
O      2.52261858     0.95039319    -1.25058430
H      0.86105840     1.76104195    -0.06788937
H      0.59135638    -0.34547448     0.89155452
H     -1.77347383    -0.83894460     0.95688242
H     -2.04340632     0.18796917    -0.45599739
H     -1.17392636    -2.73823744    -0.44304260
H     -2.17674360    -1.91617566    -1.62127683
H      0.23078046    -2.06207629    -2.67616071
H      2.33172363    -0.47731252    -2.67333323
      15
Molecule      15575 -1505.96185720   OC1CNC=C1C=O
O      0.07787885     1.36851773     0.15488348
C      0.02173249    -0.03832450     0.02094365
C     -1.45372638    -0.49306972    -0.13862979
N     -1.41321897    -1.43788105    -1.27060959
C     -0.22367137    -1.32713234    -1.92041606
C      0.67258214    -0.55998897    -1.24985822
C      2.00214907    -0.19909118    -1.63453521
O      2.68359267     0.61211161    -1.01610449
H      1.01246604     1.59327739     0.03410667
H      0.47765251    -0.51587018     0.90270154
H     -1.85660488    -0.97804015     0.75313900
H     -2.06510016     0.38535573    -0.37579257
H     -2.25484306    -1.68237101    -1.76695030
H     -0.07856206    -1.84347937    -2.86284291
H      2.39745295    -0.68159891    -2.55518405
      20
Molecule      15576 -1957.17003086   CC1CCCC1C#C
C     -0.36391388     1.50986327    -0.01814478
C     -0.01560673     0.02537447     0.02918845
C      0.87269435    -0.46769235    -1.13452525
C      1.59720973    -1.74194364    -0.61619247
C      1.19342710    -1.88097264     0.87219425
C      0.75038189    -0.45746847     1.29639987
C      1.89467623     0.38848786     1.62507525
C      2.84804194     1.07364691     1.88833966
H      0.54048367     2.12347178     0.03681823
H     -0.88613844     1.75595012    -0.94875359
H     -1.01565512     1.79664808     0.81420644
H     -0.94902380    -0.55369089     0.01704904
H      0.28192317    -0.65432847    -2.03590561
H      1.60298225     0.30754125    -1.38924634
H      1.32368517    -2.63521728    -1.18422183
H      2.68050289    -1.62873701    -0.70910731
H      0.33290441    -2.55115736     0.97463560
H      1.99465651    -2.27587715     1.50040063
H      0.08141707    -0.49203089     2.16429469
H      3.68504828     1.67988453     2.13173615
      19
Molecule      15577 -1876.00921115   CC1CCCC1C#N
C     -0.31201958     1.52293531    -0.00972421
C      0.01259275     0.03262263     0.03046478
C      0.87406804    -0.47819155    -1.14265798
C      1.52386712    -1.80193535    -0.65547095
C      1.22686342    -1.89144179     0.86543449
C      0.79649848    -0.46115531     1.28021247
C      1.95837791     0.38446490     1.56647379
N      2.87997239     1.04877612     1.78308977
H      0.60160539     2.12527026     0.01551094
H     -0.85546258     1.77234560    -0.92653657
H     -0.93651755     1.82212960     0.83858021
H     -0.92789597    -0.53430497     0.04295220
H      0.28000216    -0.60678481    -2.05141376
H      1.64760786     0.26327898    -1.37072309
H      1.11897125    -2.67235610    -1.17811795
H      2.60042575    -1.79569774    -0.84271290
H      0.38276036    -2.56175939     1.05461897
H      2.07279982    -2.26003427     1.44883414
H      0.16584135    -0.46781260     2.17508249
      18
Molecule      15578 -1748.66557706   CC1CCNC1C#N
C     -0.20633231     1.55364372    -0.08785895
C      0.05878817     0.05197946    -0.04325229
C      0.92594948    -0.50785168    -1.18210619
C      1.31033183    -1.89229592    -0.65839110
N      1.56395247    -1.65055436     0.76810578
C      0.79980549    -0.48208716     1.22485030
C      1.71016009     0.51952427     1.82099801
N      2.41260852     1.30467203     2.29678306
H      0.72666682     2.12391006    -0.06208828
H     -0.74157793     1.81532808    -1.00588629
H     -0.81900200     1.87954416     0.75884075
H     -0.90239651    -0.47721866    -0.06606695
H      0.39397164    -0.54666661    -2.13560875
H      1.82038746     0.11167282    -1.31436919
H      0.48548057    -2.60235050    -0.83355338
H      2.20474739    -2.29813910    -1.14266970
H      1.42742661    -2.46177617     1.35322115
H      0.06867542    -0.73623729     2.00300898
      18
Molecule      15579 -1767.00705133   CC1CCOC1C#C
C     -0.31136290     1.54322175    -0.09119991
C     -0.00974917     0.04988345    -0.02826785
C      0.94471073    -0.48228276    -1.11165263
C      1.47432078    -1.79350688    -0.50042542
O      1.16537039    -1.75907931     0.90127458
C      0.70218484    -0.45817243     1.25013866
C      1.80494131     0.40767138     1.69075187
C      2.71544477     1.10621780     2.05021356
H      0.60662350     2.13287473    -0.01579946
H     -0.80514844     1.79705706    -1.03452247
H     -0.97576199     1.84991024     0.72354758
H     -0.94933786    -0.51338418    -0.08344297
H      0.44733168    -0.63764791    -2.07212821
H      1.76036555     0.23105853    -1.26816123
H      0.98403024    -2.67844127    -0.92202807
H      2.55625793    -1.90583310    -0.63983003
H     -0.00221647    -0.58419520     2.08006937
H      3.52066725     1.71592438     2.37880993
      17
Molecule      15580 -1684.64141345   CC1CCOC1C#N
C     -0.26495866     1.55028442    -0.06426683
C      0.01872529     0.05243394    -0.01775966
C      0.94197188    -0.48991463    -1.12239525
C      1.43029165    -1.82495403    -0.54036530
O      1.24622375    -1.74990470     0.88733624
C      0.75342081    -0.47181772     1.23873651
C      1.86188896     0.41974002     1.65663103
N      2.72992893     1.11378625     1.97401368
H      0.65997068     2.13265848    -0.01662473
H     -0.78277822     1.81041428    -0.99226857
H     -0.90269698     1.86180798     0.76929702
H     -0.92879484    -0.49914384    -0.04998898
H      0.42817582    -0.61254867    -2.07848095
H      1.77970214     0.19849221    -1.27674608
H      0.84190293    -2.67516778    -0.90393834
H      2.48567460    -2.01977035    -0.75723080
H      0.08068275    -0.59043910     2.09458598
      18
Molecule      15581 -1766.46739319   CC1COCC1C#C
C     -0.07102492     1.60279241    -0.11380068
C      0.04911952     0.08350517    -0.01004818
C      0.83436274    -0.53934828    -1.19361346
O      1.61693536    -1.59675171    -0.66277398
C      2.07845258    -1.13339663     0.58841086
C      0.84104390    -0.46079601     1.24004540
C      1.18447149     0.51186372     2.26292263
C      1.49033443     1.30534562     3.11337111
H      0.91361165     2.08103677    -0.11702685
H     -0.58413534     1.88068125    -1.04093151
H     -0.63708360     2.01731890     0.72418977
H     -0.95622614    -0.34616832     0.02066316
H      0.19136213    -0.95510318    -1.97339437
H      1.48490895     0.22469097    -1.65161472
H      2.45809761    -1.98480492     1.15690699
H      2.88758542    -0.39505737     0.47017261
H      0.23950764    -1.25095564     1.70193746
H      1.75604480     2.00385970     3.86762377
      17
Molecule      15582 -1684.49896880   CC1COCC1C#N
C     -0.15709737     1.57882855    -0.05201157
C      0.04483337     0.06488752    -0.02299900
C      0.94365494    -0.45580065    -1.17028487
O      1.64028611    -1.57926031    -0.65724291
C      2.02238922    -1.22261204     0.65169132
C      0.76998029    -0.51608452     1.24958402
C      1.11260832     0.46277563     2.27259068
N      1.39841216     1.23396467     3.08526696
H      0.79413368     2.11166244     0.04411966
H     -0.61761863     1.87888883    -0.99900662
H     -0.80870690     1.91473743     0.75893228
H     -0.93082997    -0.42432042    -0.08891625
H      0.38165519    -0.77884112    -2.04944444
H      1.65324063     0.33051441    -1.47756491
H      2.30516143    -2.12701696     1.19328408
H      2.87679296    -0.52826931     0.64589660
H      0.12638399    -1.26756388     1.71516453
      18
Molecule      15583 -1769.07846009   CC1OCCC1C#C
C      0.44269458     1.50735524    -0.39667494
C      0.02979989     0.10912048     0.04351534
O      0.12517009    -0.77837433    -1.07758358
C      0.94845577    -1.89615693    -0.77313420
C      1.87482541    -1.43063050     0.34702412
C      0.91517697    -0.53510192     1.16332578
C      1.56696393     0.39493090     2.06944607
C      2.11234647     1.15355361     2.82631987
H      1.50022458     1.53703513    -0.67587866
H     -0.14972632     1.80096355    -1.26757603
H      0.27664788     2.23310859     0.40376826
H     -1.01525104     0.13008638     0.38038505
H      0.33708773    -2.75223330    -0.44363782
H      1.47703487    -2.19002006    -1.68516747
H      2.29170376    -2.24762534     0.93964581
H      2.70128980    -0.83441599    -0.05036953
H      0.26788568    -1.19448324     1.75559739
H      2.59319207     1.82547472     3.49326542
      17
Molecule      15584 -1687.43696813   CC1OCCC1C#N
C     -0.15135197     1.53182405    -0.08822240
C      0.06631894     0.03491262     0.01470515
O      0.87206722    -0.40715317    -1.06082206
C      1.24967182    -1.74361991    -0.77358579
C      1.42845148    -1.83058630     0.76555268
C      0.81119733    -0.49453035     1.28037545
C      1.83890708     0.43137498     1.75225157
N      2.65127077     1.16158716     2.13116004
H      0.80193648     2.06480231    -0.05718583
H     -0.65451441     1.76741306    -1.02929206
H     -0.77714427     1.88628818     0.73612537
H     -0.90750564    -0.48617947    -0.01029253
H      0.46839019    -2.44265712    -1.10877333
H      2.16534367    -1.95944885    -1.32832965
H      0.89846211    -2.68807737     1.18474473
H      2.47719935    -1.91390425     1.05230783
H      0.10855016    -0.66197807     2.10139194
      16
Molecule      15585 -1581.19773250   CC1OCOC1C#C
C     -0.12868785     1.55985985    -0.16495255
C      0.07521636     0.06665165    -0.02159967
O      0.97415474    -0.40026857    -1.02122916
C      1.41424268    -1.65899434    -0.58879370
O      1.32892335    -1.68933823     0.83286620
C      0.76212450    -0.45230569     1.26774955
C      1.78308133     0.44443281     1.81277514
C      2.61486052     1.17648473     2.27817812
H      0.82376079     2.08620963    -0.07699108
H     -0.57009216     1.78291234    -1.13969313
H     -0.80632205     1.92709659     0.61157344
H     -0.88801575    -0.46278418    -0.11054772
H      0.78002354    -2.46920264    -0.98554206
H      2.45048736    -1.79650490    -0.91903515
H      0.02246364    -0.67868303     2.04377892
H      3.35479642     1.81778430     2.68991794
      15
Molecule      15586 -1498.00503714   CC1OCOC1C#N
C     -0.08520224     1.57099598    -0.12736175
C      0.09900719     0.07270420    -0.01191533
O      0.97949104    -0.39567548    -1.02528956
C      1.38699124    -1.67120138    -0.62013453
O      1.37295298    -1.69380836     0.81171125
C      0.79847262    -0.47816197     1.25761680
C      1.83713783     0.42832977     1.78648845
N      2.63834406     1.14433929     2.21081737
H      0.87473493     2.08667585    -0.05304313
H     -0.54202732     1.81270361    -1.09003255
H     -0.74362565     1.93593580     0.66634237
H     -0.87146051    -0.44406844    -0.08930544
H      0.69858338    -2.45361455    -0.97771716
H      2.39987555    -1.85305708    -0.99260105
H      0.08404725    -0.69221312     2.05898993
      18
Molecule      15587 -1742.65089880   CN1CCCC1C#N
C     -0.39905563     1.43538852     0.36472622
N      0.10514928     0.11097074     0.01162795
C     -0.94970667    -0.85176523    -0.33440008
C     -1.45161714    -1.44904907     1.00137538
C     -0.20647898    -1.39648741     1.92103010
C      0.83159768    -0.53205065     1.11519293
C      1.91529296    -1.37401778     0.57928122
N      2.76205644    -2.04949834     0.17630707
H      0.44211457     2.09585184     0.59495049
H     -0.92414349     1.85656415    -0.49683728
H     -1.09100745     1.45084788     1.22561250
H     -1.73131495    -0.36445695    -0.92123522
H     -0.50873053    -1.63977441    -0.95613089
H     -2.26100290    -0.84111400     1.41531546
H     -1.83787685    -2.46354638     0.87984326
H     -0.42674402    -0.92031963     2.87851115
H      0.19597759    -2.38809491     2.13476868
H      1.29692024     0.23055023     1.74563353
      17
Molecule      15588 -1626.86159656   NC1CCNC1C#N
N     -0.08130165     1.45857759     0.26058298
C     -0.05817394     0.03839609    -0.01283033
C     -1.45541678    -0.58308511    -0.13945236
C     -1.16909047    -1.94259914    -0.77203780
N     -0.12739804    -1.63775255    -1.76422094
C      0.65157827    -0.47632098    -1.33230928
C      0.66057022     0.57224589    -2.37068510
N      0.66195415     1.41955808    -3.15753591
H      0.85640986     1.81769338     0.41030919
H     -0.46251411     1.96973937    -0.53136082
H      0.46441709    -0.44867657     0.81838145
H     -1.96250945    -0.65030652     0.82442699
H     -2.07154865     0.02854422    -0.80885029
H     -0.83316363    -2.65390806     0.00052405
H     -2.04519551    -2.37817187    -1.26311659
H      0.44588774    -2.43013508    -2.01505342
H      1.70061858    -0.71864744    -1.11643564
      16
Molecule      15589 -1562.30153986   NC1CCOC1C#N
N     -0.00778900     1.45225609     0.30893624
C     -0.00234216     0.03772250     0.00831812
C     -1.40676466    -0.54948446    -0.20156651
C     -1.13874124    -1.85685259    -0.95623463
O      0.17553877    -1.74360698    -1.54755492
C      0.70292147    -0.46183811    -1.29554015
C      0.44396269     0.47005355    -2.41697032
N      0.21493743     1.21930846    -3.26722683
H      0.93091357     1.79168412     0.49252403
H     -0.36929162     1.98598306    -0.47737933
H      0.49198268    -0.48509368     0.83472313
H     -1.93567789    -0.70134902     0.74057679
H     -1.99819969     0.14296681    -0.81036495
H     -1.12144133    -2.72548597    -0.28885770
H     -1.87083882    -2.04677122    -1.74776121
H      1.78737071    -0.55318442    -1.17316121
      16
Molecule      15590 -1562.04112343   NC1COCC1C#N
N     -0.13616995     1.50937737     0.45501632
C     -0.02644738     0.10966422     0.05482256
C      0.72037509    -0.69394946     1.14704807
O     -0.25021779    -1.41567497     1.90419380
C     -1.53652122    -0.91659259     1.59666188
C     -1.43001118    -0.55817943     0.09950681
C     -2.50363487     0.27638912    -0.41832647
N     -3.34900443     0.94416695    -0.83783008
H      0.78701810     1.92022271     0.54787207
H     -0.63196887     2.04631584    -0.25066593
H      0.43587988    -0.04264500    -0.93124707
H      1.42103581    -1.41946148     0.72012365
H      1.27888034    -0.00682608     1.79636820
H     -2.26892547    -1.69990197     1.80355922
H     -1.78235189    -0.01885844     2.17876723
H     -1.39979325    -1.48666705    -0.48087693
      18
Molecule      15591 -1771.82946160   OC1CCCC1C#C
O      0.40231076     0.94452947    -0.78415611
C      0.04467691    -0.16844015    -0.00389090
C      0.41234735    -0.07118976     1.49262200
C     -0.54866575    -1.03964583     2.23132456
C     -1.55962103    -1.53850998     1.16235944
C     -1.47840310    -0.50779811     0.01333373
C     -2.25840988     0.69839905     0.26848034
C     -2.85092590     1.72512004     0.47906660
H     -0.16692369     1.67634309    -0.51216654
H      0.56030197    -1.02141309    -0.45982103
H      1.46832104    -0.29565765     1.66001537
H      0.24934386     0.96106462     1.81997915
H     -0.01996466    -1.88020761     2.68807890
H     -1.06899608    -0.52020485     3.03987884
H     -1.24903278    -2.51219304     0.76874643
H     -2.57304356    -1.65349207     1.55182118
H     -1.79059024    -0.93714928    -0.94430362
H     -3.40679699     2.61142254     0.66235979
      17
Molecule      15592 -1689.82652419   OC1CCCC1C#N
O      0.45613211     0.95619480    -0.73162726
C      0.07394918    -0.13751635     0.05767739
C      0.38998228    -0.04706422     1.55672961
C     -0.38690475    -1.22601189     2.16533595
C     -1.65880727    -1.40031832     1.27846798
C     -1.45729333    -0.47047904     0.04397637
C     -2.21451146     0.77478152     0.15542000
N     -2.76326886     1.78873022     0.25306283
H     -0.01568155     1.73841349    -0.41845803
H      0.59259345    -1.00185374    -0.37301628
H      1.46364601    -0.08125638     1.75452803
H      0.01139923     0.90890700     1.94135566
H      0.22094024    -2.13531898     2.12637516
H     -0.64086253    -1.06049453     3.21439466
H     -1.77122276    -2.43465040     0.94613544
H     -2.57157943    -1.13838102     1.81618499
H     -1.74510486    -0.95263461    -0.89385419
      16
Molecule      15593 -1562.47222244   OC1CCNC1C#N
O     -0.37135908     1.48727652    -0.29341616
C     -0.05092117     0.13682247    -0.04052030
C     -1.36879470    -0.63510947     0.03723904
C     -1.71650575    -0.82789085    -1.44691970
N     -0.42734415    -1.05151650    -2.13214401
C      0.65009397    -0.55757891    -1.26038157
C      1.54245983     0.38948996    -1.94676257
N      2.25153301     1.16591669    -2.42749735
H      0.43091930     1.95982720    -0.54658739
H      0.56898395     0.03484963     0.86016116
H     -1.20546740    -1.60008139     0.52955182
H     -2.11758086    -0.07432891     0.60024698
H     -2.39417051    -1.66505597    -1.63132167
H     -2.18753777     0.07974396    -1.83859799
H     -0.28569411    -2.03042641    -2.33847066
H      1.27855709    -1.37600582    -0.88512872
      16
Molecule      15594 -1580.74467066   OC1CCOC1C#C
O      0.46888668     1.01229368     0.65977648
C     -0.00155522    -0.13934484     0.01415553
C     -1.47337626    -0.11364650    -0.43767361
C     -1.51858869    -1.19728537    -1.52153916
O     -0.16436605    -1.40467727    -1.97169570
C      0.70846769    -0.49351623    -1.32536299
C      0.94980631     0.72035107    -2.11833326
C      1.12219797     1.74399499    -2.72738417
H      0.51908949     1.71482501    -0.00220194
H      0.16622653    -0.96784026     0.70942649
H     -2.16808953    -0.29930534     0.38345795
H     -1.69597140     0.87378453    -0.85550971
H     -1.88779431    -2.15400105    -1.13402389
H     -2.14360229    -0.91368769    -2.37552646
H      1.65981009    -1.00818547    -1.15519526
H      1.29307046     2.62630130    -3.29436123
      15
Molecule      15595 -1497.95420887   OC1CCOC1C#N
O     -0.33643167     1.46272260    -0.21803701
C     -0.04051728     0.09406611    -0.04955128
C     -1.37339270    -0.65662136    -0.03033839
C     -1.67678175    -0.77806088    -1.52340328
O     -0.40686801    -1.03749073    -2.14140787
C      0.63061973    -0.54438591    -1.30853067
C      1.46493304     0.43739162    -2.01799522
N      2.13480557     1.23665261    -2.51627268
H      0.47365834     1.93912613    -0.43626329
H      0.57457343    -0.08124043     0.84253515
H     -1.24579390    -1.64474156     0.42172150
H     -2.12770796    -0.10024342     0.52820003
H     -2.33893421    -1.60946720    -1.77629492
H     -2.10295732     0.15362320    -1.91444976
H      1.27780820    -1.38023707    -1.00801474
      16
Molecule      15596 -1579.78709121   OC1COCC1C#C
O      0.09991569     1.49530342     0.45229866
C      0.03521987     0.14289330     0.06553929
C      0.71661555    -0.76640229     1.09027180
O     -0.23871777    -0.84108377     2.14235022
C     -1.50294802    -1.06807244     1.52608619
C     -1.41731931    -0.44748484     0.08858484
C     -2.46712407     0.51016912    -0.20729181
C     -3.35623681     1.28638705    -0.43449587
H     -0.20470184     1.54728176     1.36641715
H      0.47447060     0.08647771    -0.93271962
H      0.93056509    -1.76327639     0.67000531
H      1.63704865    -0.33505376     1.48850668
H     -1.71062838    -2.14528305     1.46254947
H     -2.27192621    -0.59814886     2.14209435
H     -1.45779999    -1.25791832    -0.64816158
H     -4.13092606     1.98156144    -0.64414847
      15
Molecule      15597 -1497.45157379   OC1COCC1C#N
O     -0.00349063     1.49874354     0.33081265
C      0.02069817     0.12797272     0.02175520
C      0.71137751    -0.68876855     1.11696292
O     -0.27536897    -0.75056759     2.14030651
C     -1.49575916    -1.10062690     1.50093817
C     -1.40176153    -0.53302419     0.04143195
C     -2.47940098     0.38463991    -0.29829200
N     -3.35813391     1.09071907    -0.55281772
H     -0.28181863     1.58744553     1.25108950
H      0.48945254     0.03716536    -0.96000062
H      0.98625902    -1.69530242     0.76160134
H      1.59565192    -0.18934118     1.51661419
H     -1.61624794    -2.19180478     1.46761289
H     -2.31925218    -0.67241681     2.07489629
H     -1.42043862    -1.35861040    -0.67650619
      20
Molecule      15598 -1931.36244893   CC1CCCC1C=O
C     -0.42035521     1.46476756    -0.01443200
C      0.02706271     0.00177320    -0.04497294
C      1.04020625    -0.34905146    -1.14909382
C      1.58557431    -1.71442935    -0.71483469
C      1.76945774    -1.56008873     0.80892248
C      0.68229870    -0.54622617     1.27834750
C      1.30195481     0.54934518     2.11654627
O      0.89684465     0.91480544     3.19014978
H      0.42852138     2.14874019     0.09391918
H     -0.93534662     1.72714895    -0.94415326
H     -1.10777721     1.65693251     0.81530908
H     -0.86402023    -0.61625152    -0.21333922
H      0.58543511    -0.35636560    -2.14449822
H      1.84963737     0.39352605    -1.16750402
H      0.84474209    -2.49386739    -0.92974221
H      2.51117886    -1.99805527    -1.22335624
H      1.70199363    -2.50775123     1.34832886
H      2.76748702    -1.15269997     1.01652949
H     -0.08038914    -1.01676536     1.90340560
H      2.20945757     1.01783944     1.66328777
      19
Molecule      15599 -1828.38124246   CC1CCCN1C=O
C      0.11422845     1.64043490    -0.03260336
C      0.01585759     0.11060704     0.02307444
C      0.67000468    -0.58782972    -1.18720699
C      2.12922646    -0.79752082    -0.74413506
C      2.00637581    -1.13195173     0.74981069
N      0.76712050    -0.45988318     1.15204347
C      0.31716853    -0.51640182     2.42751079
O      0.91039232    -1.04500296     3.34795253
H      1.15023767     1.96686224    -0.16821080
H     -0.48195856     2.03119883    -0.86393533
H     -0.25917493     2.08863376     0.89292259
H     -1.03960035    -0.17045348     0.11176985
H      0.18794299    -1.55570395    -1.36011017
H      0.57693851     0.00070887    -2.10305090
H      2.63520894    -1.58619020    -1.30500997
H      2.70566345     0.12294695    -0.88154792
H      1.91797423    -2.21125295     0.92570594
H      2.85029686    -0.77817428     1.34808346
H     -0.66860845    -0.02204175     2.54924527
      18
Molecule      15600 -1741.59856542   CC1CCOC1C=O
C     -0.64645115     1.38978694    -0.05215872
C      0.02348588     0.01639244    -0.03180812
C      1.30072294    -0.10322316    -0.88305911
C      2.01059623    -1.32736706    -0.28206007
O      1.45465885    -1.52944513     1.02544253
C      0.55804153    -0.48987365     1.33622025
C      1.23527288     0.62619409     2.12604458
O      2.42151672     0.82921841     2.12599914
H      0.04904210     2.18479402     0.23705425
H     -1.00838907     1.62174196    -1.05853988
H     -1.50715494     1.43010614     0.62382246
H     -0.69817806    -0.73652000    -0.37096140
H      1.08483509    -0.22179828    -1.94766530
H      1.91446036     0.79500612    -0.76158927
H      1.83066994    -2.23728230    -0.86781639
H      3.09187179    -1.17921899    -0.19692790
H     -0.24932800    -0.89919693     1.95864824
H      0.53706216     1.26959647     2.71164646
      18
Molecule      15601 -1740.63533839   CC1COCC1C=O
C     -0.48787471     1.41613563     0.03679942
C      0.01449243    -0.02777562     0.01497189
C      1.05754667    -0.32746900    -1.08947040
O      2.06223564    -1.16350252    -0.51646351
C      1.59295306    -1.65894701     0.72667580
C      0.72901269    -0.52932188     1.30782786
C      1.60385732     0.53014888     1.94287804
O      1.33079930     1.12104038     2.95713023
H      0.33452037     2.12941619     0.15366514
H     -1.00718331     1.65729458    -0.89631689
H     -1.18726170     1.57916782     0.86204556
H     -0.84629513    -0.69007640    -0.13119854
H      0.59285425    -0.82676496    -1.95045300
H      1.54658979     0.58443238    -1.45271775
H      0.98988168    -2.57246588     0.60083395
H      2.46778938    -1.90973585     1.33545803
H      0.00787445    -0.86617396     2.05638950
H      2.55384296     0.73310319     1.39714378
      18
Molecule      15602 -1744.23849776   CC1OCCC1C=O
C     -0.09633922     1.53596628    -0.07536720
C      0.06328994     0.02667317     0.00401985
O      0.86334949    -0.42603395    -1.07642284
C      1.18873591    -1.77378226    -0.78688933
C      1.48387063    -1.81180916     0.72996130
C      0.75343604    -0.55596867     1.28360814
C      1.74143725     0.41405737     1.89069472
O      1.62575300     0.92793908     2.97357592
H      0.87404062     2.03982330    -0.06913000
H     -0.61379336     1.80848271    -0.99875991
H     -0.68232287     1.90243431     0.77233431
H     -0.93300392    -0.44457896    -0.05940662
H      0.34233017    -2.43558277    -1.03100598
H      2.03975325    -2.05900045    -1.40962597
H      1.13169498    -2.73130127     1.20153385
H      2.56151086    -1.74394252     0.91242596
H      0.01098865    -0.79205971     2.04866151
H      2.62634974     0.62689650     1.24582343
      16
Molecule      15603 -1555.62797666   CC1OCOC1C=O
C     -0.04074767     1.58029843    -0.08417262
C      0.08723222     0.07087910     0.02030757
O      0.98167420    -0.39767178    -0.98033710
C      1.43089596    -1.66700209    -0.57040419
O      1.23135635    -1.76704295     0.83446936
C      0.73570371    -0.53051948     1.29410705
C      1.84111468     0.35158246     1.86304276
O      3.01318684     0.17169266     1.67019227
H      0.93723008     2.06328163    -0.01118350
H     -0.47853930     1.84631831    -1.04955331
H     -0.69206190     1.97012063     0.70399311
H     -0.90144720    -0.40050639    -0.10191485
H      0.85746520    -2.47430669    -1.05199295
H      2.49449563    -1.75111540    -0.81984953
H     -0.00911607    -0.71004402     2.07981693
H      1.47412742     1.20099559     2.48551867
      18
Molecule      15604 -1745.96791385   OC1CCCC1C=O
O     -0.13872390     1.42351301     0.51641814
C      0.03080861     0.08679205     0.04723032
C      0.71747020    -0.79565117     1.09669195
C     -0.36767041    -0.98626959     2.17246456
C     -1.71075634    -1.00165897     1.38973098
C     -1.37651544    -0.54257887    -0.06088574
C     -2.41052645     0.40236355    -0.63547528
O     -2.95492807     0.24970798    -1.69955581
H      0.73384745     1.80342736     0.65782529
H      0.54723663     0.08344047    -0.92208989
H      0.99050116    -1.75361727     0.63782008
H      1.63914930    -0.34371852     1.47997766
H     -0.21769791    -1.89467133     2.76094075
H     -0.34964301    -0.14185757     2.86580496
H     -2.16567824    -1.99501252     1.37256449
H     -2.43989232    -0.33016295     1.85423337
H     -1.31328887    -1.40017975    -0.73622950
H     -2.65080127     1.26803983     0.01751048
      16
Molecule      15605 -1557.13337187   OC1CCOC1C=O
O      0.37635958     1.18731559    -0.46472838
C      0.05008224    -0.06878691     0.05911179
C      0.19412235    -0.25466214     1.58284663
C     -0.61655125    -1.52912296     1.82094187
O     -1.63794427    -1.56932175     0.79897038
C     -1.41433906    -0.52994283    -0.14430567
C     -2.46325063     0.54793163     0.12138484
O     -2.28115038     1.74278503     0.07740364
H     -0.35770104     1.78456646    -0.25647374
H      0.70039644    -0.79316265    -0.44570883
H      1.23416118    -0.34438380     1.90143779
H     -0.24960635     0.60502037     2.09707033
H      0.00648226    -2.42696337     1.71917545
H     -1.10461383    -1.56308677     2.79979763
H     -1.58831866    -0.92212110    -1.15638416
H     -3.45147557     0.12709739     0.40528204
      16
Molecule      15606 -1554.03535763   OC1COCC1C=O
O     -0.24458536     1.47372570     0.62134876
C      0.00136400     0.17417193     0.10290953
C      0.76692380    -0.71346441     1.08692675
O     -0.18256436    -1.16515500     2.03868692
C     -1.50105493    -1.03430843     1.50831865
C     -1.35208175    -0.56394728     0.04448160
C     -2.50618664     0.29186272    -0.43380950
O     -3.18194019     0.02861645    -1.39573304
H      0.60075501     1.89325166     0.80778570
H      0.48749773     0.22314500    -0.88052456
H      1.23041704    -1.56121395     0.55727823
H      1.55972897    -0.16380922     1.60932807
H     -2.01966607    -1.99668381     1.57295921
H     -2.05834883    -0.30038726     2.10609275
H     -1.26490165    -1.41780594    -0.63216407
H     -2.69861722     1.19268123     0.18305900
      14
Molecule      15607 -1446.84795519   CN=C1NC=CC1=O
C      0.01652455     1.43195705     0.04224248
N     -0.00626396    -0.01548672     0.11694950
C     -1.10510952    -0.63397480     0.02764099
N     -2.40937490    -0.14092872    -0.14113712
C     -3.30590063    -1.19926150    -0.09917408
C     -2.70071672    -2.40353783    -0.00612322
C     -1.25632772    -2.17102731     0.07674196
O     -0.34049379    -2.95570936     0.15922145
H      0.95226403     1.74790505    -0.42744148
H     -0.81602092     1.87697007    -0.52360082
H      0.01029829     1.85441607     1.05576851
H     -2.67899654     0.80736219     0.05308078
H     -4.36509864    -0.98465620    -0.16023651
H     -3.17958437    -3.36907057    -0.00005052
      17
Molecule      15608 -1636.60430858   CN=C1CN=CN1C
C     -0.03932261     1.38636838    -0.02939702
N     -0.00358746    -0.06743440    -0.01884366
C      0.58200791    -0.61929499     0.96266127
C      1.29580827    -0.08330119     2.20240539
N      1.75762628    -1.25872262     2.95272603
C      1.37645518    -2.26708003     2.26409874
N      0.68833592    -2.00194439     1.09377361
C      0.15119797    -2.94821164     0.14404543
H      0.96765465     1.82916212    -0.06530371
H     -0.58322340     1.72912421    -0.91314308
H     -0.54543127     1.80089136     0.85577472
H      2.14209623     0.56036394     1.93017391
H      0.62492471     0.53057950     2.81696131
H      1.56014476    -3.30040089     2.54245760
H      0.38034252    -3.96181000     0.47970845
H     -0.93364169    -2.83226017     0.05524533
H      0.58660133    -2.78719120    -0.84711379
      17
Molecule      15609 -1638.95056648   CN=C1NC=NC1C
C     -0.02832071     1.42297677    -0.00551999
N     -0.04044690    -0.03120379     0.00418998
C      0.55758819    -0.61916317     0.95359266
N      1.25408570    -0.08127911     2.04023777
C      1.69436452    -1.12964368     2.83974567
N      1.42241990    -2.30388336     2.42579258
C      0.66977124    -2.13072121     1.16606676
C     -0.69034570    -2.82868048     1.21007196
H      0.99272219     1.83145955    -0.06713831
H     -0.58112886     1.78778079    -0.87450243
H     -0.50365993     1.85239299     0.89113624
H      1.32739615     0.89607965     2.26253803
H      2.24176575    -0.91053812     3.75153189
H      1.26425494    -2.56246555     0.35091272
H     -1.28876511    -2.45248232     2.04506919
H     -1.23071398    -2.63407846     0.28042678
H     -0.55820524    -3.90566581     1.33877266
      17
Molecule      15610 -1689.56736278   CN=C1OCC=C1C
C     -0.00455267     1.40123646     0.03282107
N     -0.00308683    -0.05314438    -0.01111420
C      0.56219740    -0.67546463     0.93238140
O      1.18238604    -0.08170858     2.00830277
C      1.70593586    -1.09820066     2.86739802
C      1.33951138    -2.39107816     2.20122049
C      0.67168985    -2.13930807     1.07172211
C      0.09438532    -3.06958081     0.05906352
H      1.01397903     1.81239255     0.03453199
H     -0.53018406     1.78736446    -0.84394226
H     -0.50444178     1.78418156     0.93276053
H      2.79086122    -0.95737759     2.96856009
H      1.26178395    -0.98649151     3.86609059
H      1.59694295    -3.36020651     2.60819565
H      0.27859254    -4.11397973     0.32139413
H     -0.98483284    -2.91038491    -0.03416528
H      0.51990255    -2.86906090    -0.92949741
      16
Molecule      15611 -1574.14766362   CN=C1NCCC1=O
C     -0.01538250     1.41301061    -0.01739526
N     -0.06957244    -0.03710207    -0.00033260
C      0.54948369    -0.62617990     0.94312919
N      1.30917470    -0.10946451     1.97243244
C      1.66495499    -1.08245490     3.00541467
C      1.48629583    -2.43694042     2.29900250
C      0.58594077    -2.13569429     1.09897556
O      0.01638215    -2.93561628     0.40938747
H      1.01634996     1.78747467    -0.11538480
H     -0.59171967     1.79324545    -0.86389359
H     -0.43752301     1.85961611     0.89911190
H      1.25918459     0.86977778     2.20066497
H      2.68939081    -0.91871917     3.35328303
H      1.00119487    -1.00534361     3.87759268
H      2.43989126    -2.81539371     1.91447197
H      1.05423612    -3.21366876     2.93161160
      15
Molecule      15612 -1507.67621307   CN=C1OCCC1=O
C     -0.01258689     1.44138228     0.05594616
N     -0.00186816    -0.01055564     0.03060521
C     -1.08994589    -0.63862531    -0.05919352
O     -2.34009267    -0.09168393    -0.11698055
C     -3.33392015    -1.09650383    -0.42022354
C     -2.70344657    -2.45120512    -0.08496035
C     -1.20763385    -2.14900218    -0.09183513
O     -0.30035155    -2.93336715    -0.10866225
H      0.83174741     1.80882295    -0.53523058
H     -0.94160363     1.89055904    -0.31301639
H      0.14954892     1.78168953     1.08646877
H     -4.22109860    -0.86108480     0.17021205
H     -3.59063259    -1.01907977    -1.48266286
H     -2.97687318    -2.78736064     0.92159414
H     -2.95431798    -3.24965852    -0.78476761
      14
Molecule      15613 -1387.11658385   CN=C1OCOC1=N
C     -0.07071758     1.44771457    -0.04340726
N     -0.10739806    -0.00206581    -0.08136661
C      0.57336264    -0.63043296    -0.92532004
O      1.40357297    -0.08798098    -1.88093708
C      1.98821422    -1.13237107    -2.63309568
O      1.49983008    -2.36087628    -2.12238675
C      0.63849089    -2.11188655    -1.08591363
N      0.02544058    -2.97479663    -0.40666148
H      0.58628069     1.90912732    -0.78915930
H     -1.08922230     1.82706213    -0.18247002
H      0.24767344     1.76332451     0.95633594
H      1.70255285    -1.03383512    -3.68706036
H      3.07899452    -1.09880933    -2.52708658
H      0.25106210    -3.91780378    -0.72746988
      13
Molecule      15614 -1335.49702742   CN=C1OCOC1=O
C     -0.06940457     1.46651685    -0.04336598
N     -0.12215428     0.01715929    -0.10319827
C      0.50405342    -0.60208860    -0.99513772
O      1.28457921    -0.07417845    -1.99005666
C      1.80151553    -1.13772040    -2.77596944
O      1.31755137    -2.35416699    -2.23898670
C      0.52304053    -2.09916926    -1.15504014
O     -0.01414613    -2.94426308    -0.51360591
H      0.54456633     1.93344939    -0.82117114
H     -1.09149670     1.85445748    -0.11173260
H      0.31307558     1.75990664     0.94023622
H      1.45568568    -1.03090803    -3.80975703
H      2.89587939    -1.12782639    -2.73131221
      19
Molecule      15615 -1814.64066761   CN=C1OCCC1C
C     -0.10007058     1.41939313     0.01271940
N      0.02012645    -0.02892015     0.05799778
C      0.45575744    -0.65436041    -0.94406682
O      0.82451462    -0.07914727    -2.13533829
C      1.36668156    -1.06988682    -3.01890934
C      0.81858398    -2.41148766    -2.51517041
C      0.66569388    -2.15963127    -1.00327578
C      1.89198223    -2.57558499    -0.17505371
H      0.36642133     1.84295377     0.90916657
H      0.34845389     1.88360276    -0.87273560
H     -1.16087695     1.69581160     0.05010052
H      1.05636587    -0.81826734    -4.03585670
H      2.46258506    -1.02982475    -2.97092704
H     -0.15541659    -2.61198201    -2.97137385
H      1.48191328    -3.24717365    -2.75028744
H     -0.21803435    -2.65413300    -0.59443098
H      2.81061777    -2.11850531    -0.55948048
H      1.76805142    -2.25741407     0.86295218
H      2.02167314    -3.66226165    -0.19629960
      17
Molecule      15616 -1629.73935499   CN=C1OCCC1O
C     -0.25556319     1.33918263     0.06014446
N      0.01167272    -0.08988275     0.05278483
C      0.59930812    -0.63388606     1.02394571
O      1.04403596    -0.03275317     2.15970661
C      1.48205116    -1.04391559     3.09832984
C      0.87147708    -2.36132186     2.60378383
C      0.85049858    -2.12935864     1.08836574
O     -0.11697718    -2.85900465     0.38811885
H      0.42065550     1.84259697    -0.64113233
H     -1.27513775     1.51376789    -0.29777836
H     -0.13747134     1.80316774     1.04591746
H      2.57817623    -1.06899499     3.09332134
H      1.14379515    -0.74095227     4.09118081
H      1.44746300    -3.23559988     2.91126587
H     -0.15836272    -2.47398752     2.95602464
H      1.85815183    -2.32422226     0.67916239
H     -0.49718967    -2.22682045    -0.24221633
      17
Molecule      15617 -1627.64347336   CN=C1OCOC1C
C     -0.06835896     1.46522797     0.04518026
N     -0.10898850     0.01176341     0.04683536
C      0.61962840    -0.63511911     0.83849465
O      1.51460309    -0.11666222     1.73910426
C      2.00841204    -1.19181983     2.53232228
O      1.79048609    -2.37389574     1.81305518
C      0.65775249    -2.14813928     0.96885127
C     -0.63494216    -2.72800297     1.54069186
H      0.51165946     1.90039872     0.86684323
H      0.35668631     1.81252277    -0.90384551
H     -1.09330009     1.84851536     0.09179050
H      3.08197399    -1.05578494     2.69218079
H      1.47707162    -1.19037566     3.49782417
H      0.87720380    -2.60375556    -0.00079831
H     -0.86533702    -2.29479797     2.51901588
H     -1.46272408    -2.50337382     0.86293340
H     -0.54550711    -3.81166375     1.65186191
      20
Molecule      15618 -1922.81200490   CC1=C(CO)CCC1
C      0.21878275     1.55385475     0.06739177
C      0.03561285     0.07308845    -0.07495314
C     -1.07854869    -0.67105257    -0.03497416
C     -2.51643860    -0.30346080     0.16511457
O     -2.72915604     1.09598860     0.23861978
C     -0.78316381    -2.13996720    -0.28369038
C      0.75034572    -2.23343189    -0.12710220
C      1.25175471    -0.79214632    -0.35699935
H      0.91091771     1.77448667     0.89127211
H      0.68301931     1.96952469    -0.83748697
H     -0.72030296     2.07151878     0.24695902
H     -3.10137186    -0.74419230    -0.66331244
H     -2.87745918    -0.80319497     1.08292855
H     -3.66310214     1.24361247     0.41104605
H     -1.31778318    -2.80464890     0.40727318
H     -1.10911676    -2.42958197    -1.29442359
H      0.99311199    -2.54529113     0.89389148
H      1.20466797    -2.96196180    -0.80386742
H      1.59392458    -0.63565430    -1.39141648
H      2.10390552    -0.53326230     0.28368787
      18
Molecule      15619 -1731.72156638   CC1=C(CO)COC1
C      0.18821526     1.55145713    -0.00308577
C      0.01776799     0.06556548    -0.05454778
C     -1.07101770    -0.70585937    -0.00583973
C     -2.52729880    -0.39132995     0.11990494
O     -2.77481550     1.00317631     0.10585099
C     -0.66271025    -2.15717978    -0.09938877
O      0.75370984    -2.16073886    -0.18986841
C      1.23127277    -0.82257318    -0.18550970
H      0.83884302     1.83359449     0.83511724
H      0.68438383     1.91361940    -0.91312543
H     -0.76530187     2.06321796     0.10345781
H     -3.06538548    -0.89461746    -0.70394843
H     -2.90611672    -0.85019242     1.05131453
H     -3.71952756     1.13779753     0.22114667
H     -0.98259507    -2.74002995     0.78123854
H     -1.09917147    -2.65410469    -0.98311032
H      1.79086211    -0.61708161    -1.11387614
H      1.93763786    -0.67926702     0.64923792
      22
Molecule      15620 -2113.43557638   CCC1=C(C)CCC1
C     -0.26601681     1.63433250    -0.20433402
C      0.06760717     0.14781524     0.02136669
C      0.76220163    -0.49379576    -1.14616355
C      2.03182981    -0.91851221    -1.22443981
C      3.09711933    -0.87542676    -0.17279401
C      2.32389764    -1.55935144    -2.56732631
C      1.11261307    -1.15546587    -3.43825932
C      0.00259801    -0.79035416    -2.42682333
H      0.64595333     2.21765127    -0.36571543
H     -0.90843923     1.77337561    -1.07946147
H     -0.78889873     2.05278453     0.66157754
H      0.67524705     0.05254708     0.92727210
H     -0.86729443    -0.39456607     0.22273059
H      3.46141703    -1.88535122     0.05867832
H      3.96992546    -0.30698578    -0.52005580
H      2.75418915    -0.42175851     0.76026017
H      3.27904465    -1.22804911    -2.99385549
H      2.40643476    -2.65154208    -2.45718954
H      1.36982281    -0.27105593    -4.03013780
H      0.81074268    -1.93638561    -4.14119915
H     -0.69565668    -1.62597392    -2.26501622
H     -0.61163782     0.05112168    -2.76828495
      20
Molecule      15621 -1922.46436466   CCC1=C(C)COC1
C     -0.29046574     1.60248845    -0.12192966
C      0.06116303     0.10924853     0.01568811
C      0.77894598    -0.45136605    -1.17553160
C      2.03337884    -0.89941580    -1.27929626
C      3.11195730    -0.98234096    -0.24764597
C      2.27568016    -1.37595647    -2.68861714
O      1.06367262    -1.14858125    -3.39509198
C      0.09333928    -0.59980808    -2.51226730
H      0.61294409     2.20521303    -0.25693271
H     -0.94346873     1.78462799    -0.98095476
H     -0.80927407     1.96171396     0.77210198
H      0.66545925    -0.03691279     0.91698243
H     -0.86711428    -0.45752704     0.17500525
H      3.46291023    -2.01513565    -0.12556576
H      3.98730622    -0.38945551    -0.54258204
H      2.77953724    -0.62330440     0.72921745
H      3.10141779    -0.83206300    -3.17759996
H      2.53940174    -2.44723776    -2.72126554
H     -0.78307233    -1.26800659    -2.44984738
H     -0.26864287     0.35970957    -2.91514704
      18
Molecule      15622 -1816.97437533   CCC1=CCCC1=O
C     -0.17816641     1.55024927    -0.02248082
C      0.07842091     0.03358639     0.03689912
C      0.78723004    -0.47967106    -1.17942239
C      2.04119028    -0.93806986    -1.30361656
C      2.40380132    -1.36731950    -2.70357390
C      1.12207486    -1.10481099    -3.51704679
C      0.11185785    -0.54768744    -2.50461023
O     -1.03220747    -0.22778383    -2.74058596
H      0.76306681     2.10617954    -0.08168096
H     -0.78137876     1.79996227    -0.89855667
H     -0.71472762     1.88491571     0.87038096
H      0.65435580    -0.21627368     0.93468343
H     -0.88729839    -0.47999924     0.11723094
H      2.75347875    -1.00970686    -0.48671666
H      3.26500834    -0.80060912    -3.07838057
H      2.70641916    -2.42148984    -2.72464524
H      1.26554917    -0.37738660    -4.32151071
H      0.71291730    -2.00749740    -3.97981782
      17
Molecule      15623 -1708.58278222   CCC1=CCNC1=O
C     -0.23140599     1.51501148    -0.06492615
C      0.09957853     0.01472726     0.03339277
C      0.79708189    -0.49984334    -1.18515354
C      2.04634414    -0.94581589    -1.34836335
C      2.29071205    -1.35864658    -2.77704724
N      1.01368069    -1.08202769    -3.39099773
C      0.08642172    -0.58263742    -2.50679810
O     -1.06444750    -0.28039093    -2.75601305
H      0.68047815     2.11297023    -0.16147260
H     -0.86317423     1.70436284    -0.93572650
H     -0.76491277     1.84997491     0.82962286
H      0.71199923    -0.18269173     0.91989803
H     -0.83814387    -0.54107698     0.15523226
H      2.81495395    -1.02334059    -0.58948329
H      3.10741006    -0.78032944    -3.23401368
H      2.56742569    -2.42086689    -2.85067687
H      0.79174849    -1.25270882    -4.35656383
      17
Molecule      15624 -1692.94712878   CCC1=CCOC1=N
C     -0.20119313     1.53287634    -0.04186005
C      0.07978959     0.02096686     0.02595965
C      0.77486443    -0.49483601    -1.19502924
C      2.02704605    -0.93304428    -1.35457402
C      2.24463326    -1.33680624    -2.78132804
O      0.99080124    -1.08777198    -3.42399193
C      0.09864135    -0.59416036    -2.50590958
N     -1.10537233    -0.28625161    -2.75424618
H      0.73015277     2.10207392    -0.12556059
H     -0.82715998     1.76272562    -0.90678664
H     -0.72224775     1.86435396     0.86123202
H      0.68172280    -0.21128827     0.91100741
H     -0.87400350    -0.50881773     0.12976423
H      2.79626356    -1.00524104    -0.59642722
H      3.02670615    -0.75017633    -3.28222126
H      2.50005649    -2.39913740    -2.89479449
H     -1.32803144    -0.45750108    -3.73561971
      16
Molecule      15625 -1642.38869086   CCC1=CCOC1=O
C     -0.23073888     1.51801203    -0.06041624
C      0.09900320     0.01798412     0.04418830
C      0.80062210    -0.50238311    -1.17000727
C      2.04569996    -0.94950669    -1.34466384
C      2.24044663    -1.35024191    -2.77611650
O      0.98806836    -1.09308194    -3.40757255
C      0.10459456    -0.59210631    -2.48620039
O     -1.02578080    -0.30154722    -2.76600217
H      0.68152221     2.11514521    -0.15625459
H     -0.86136371     1.70873298    -0.93186454
H     -0.76562060     1.85437463     0.83239608
H      0.71078728    -0.17584405     0.93142075
H     -0.83738309    -0.53930373     0.16762224
H      2.82719811    -1.03186144    -0.59963864
H      3.02215043    -0.76764786    -3.28043543
H      2.48739098    -2.41347760    -2.89153641
      16
Molecule      15626 -1583.33440224   CNC1=NCCC1=O
C     -0.00580305     1.43208940    -0.06242874
N     -0.00894004    -0.00530817     0.09992394
C      0.63698733    -0.62817075     1.10774435
N      1.22777026    -0.07545686     2.10780304
C      1.76456095    -1.12284860     2.99078285
C      1.42938830    -2.50004617     2.37556841
C      0.68433518    -2.13295459     1.10301700
O      0.22493288    -2.84403079     0.24225769
H      0.98008832     1.81604571    -0.35716393
H     -0.73595312     1.71031389    -0.82514659
H     -0.27857221     1.91004704     0.88261545
H     -0.30386134    -0.60327782    -0.65590470
H      2.84525641    -0.97696395     3.10275287
H      1.33336861    -1.00454097     3.99174979
H      2.31163087    -3.09878373     2.13029614
H      0.78966016    -3.12009320     3.01111103
      16
Molecule      15627 -1627.33473870   OCC1=CCCC1=O
O      0.02230207     1.42916387     0.00696217
C      0.00624718     0.01268355     0.00196587
C     -1.40657846    -0.46562727     0.01232889
C     -2.53481260     0.25557428     0.02375689
C     -3.78420223    -0.59013324     0.03166456
C     -3.25943344    -2.03960388     0.02323717
C     -1.72952991    -1.91232486     0.01087006
O     -0.93083985    -2.82313465     0.00166167
H      0.93938401     1.71693759     0.00024891
H      0.51507081    -0.40162334    -0.88383803
H      0.53015440    -0.40807805     0.87584063
H     -2.56455964     1.33876192     0.02715906
H     -4.40008842    -0.37077330     0.91242952
H     -4.41447582    -0.36582441    -0.83760454
H     -3.56780963    -2.61392347     0.90176128
H     -3.58244284    -2.60906299    -0.85318622
      15
Molecule      15628 -1518.69339682   OCC1=CCNC1=O
O      0.00403705     1.42777309     0.00829895
C     -0.00553568     0.01093526     0.00184895
C     -1.41507869    -0.46852569     0.01182869
C     -2.55322115     0.22809286     0.02362425
C     -3.73693662    -0.70455177     0.03035561
N     -3.10185285    -2.00254623     0.02044378
C     -1.72873338    -1.93176619     0.00936083
O     -0.94617806    -2.86192731     0.00029603
H      0.92012582     1.71851409     0.00208328
H      0.50362898    -0.40123562    -0.88444346
H      0.51887671    -0.40949054     0.87525559
H     -2.65004631     1.30453129     0.02817384
H     -4.36559203    -0.55560517     0.92050669
H     -4.38055406    -0.54943674    -0.84796353
H     -3.59075545    -2.88109246     0.02242030
      15
Molecule      15629 -1503.32568992   OCC1=CCOC1=N
O     -0.00060606     1.41897252     0.00753297
C      0.00209817     0.00249231     0.00204340
C     -1.40634473    -0.48191598     0.01221128
C     -2.54480238     0.21290215     0.02405892
C     -3.70007614    -0.74235550     0.03047409
O     -3.10206759    -2.04405475     0.02107595
C     -1.73642185    -1.91620375     0.01014120
N     -0.90611325    -2.87352834     0.00000318
H      0.91294762     1.71751176     0.00144446
H      0.51158373    -0.40815575    -0.88413562
H      0.52666440    -0.41502605     0.87611403
H     -2.64663574     1.28848266     0.02857413
H     -4.33309023    -0.64710460     0.92295531
H     -4.34790866    -0.64110281    -0.85064060
H     -1.38878725    -3.77307315     0.00100775
      14
Molecule      15630 -1452.45851735   OCC1=CCOC1=O
O      0.00882107     1.43616991     0.00766862
C      0.00428898     0.02162536     0.00185928
C     -1.40636840    -0.45477836     0.01233944
C     -2.54835436     0.23141102     0.02454187
C     -3.69519739    -0.73442992     0.03028490
O     -3.09583793    -2.03035016     0.02037693
C     -1.73075713    -1.90385525     0.01043342
O     -0.98760117    -2.84621194    -0.00075449
H      0.92308456     1.73315232     0.00079827
H      0.51180415    -0.39182348    -0.88512103
H      0.52733551    -0.39918064     0.87625333
H     -2.66354514     1.30598986     0.02937696
H     -4.32697743    -0.64089964     0.92288051
H     -4.34153847    -0.63406388    -0.85107713
      20
Molecule      15631 -1920.74938128   CC1CCC=C1CO
C     -0.07070460     1.56843034    -0.01330027
C      0.03978834     0.03957200     0.05004072
C      0.75631145    -0.57725390    -1.18024390
C      1.53615875    -1.80195860    -0.64480253
C      1.65822746    -1.50290438     0.82926156
C      0.85420606    -0.51060601     1.21150699
C      0.66509705    -0.00543528     2.60562002
O      1.43003939    -0.78306603     3.51020668
H      0.92209270     2.03146052    -0.04784154
H     -0.61611092     1.87953029    -0.91064126
H     -0.60419446     1.97724752     0.85165591
H     -0.98391708    -0.36273847     0.12419057
H      0.06376920    -0.82502165    -1.98950726
H      1.46581069     0.15835885    -1.57678993
H      0.98382310    -2.73958743    -0.80491135
H      2.50492756    -1.93267806    -1.14078548
H      2.28924171    -2.06853288     1.50323536
H      0.95344588     1.05897744     2.65596779
H     -0.41124099    -0.03978697     2.85809018
H      1.34659826    -0.39087719     4.38370146
      18
Molecule      15632 -1732.27377471   CC1OCC=C1CO
C      0.10096262     1.55417976    -0.10244195
C     -0.02098799     0.04201203     0.09575957
O      0.49071381    -0.63390847    -1.05567194
C      1.45652952    -1.61030499    -0.67357454
C      1.60909379    -1.45298154     0.81038971
C      0.77278314    -0.52092482     1.25420603
C      0.56573603    -0.06773042     2.66083885
O      1.36861113    -0.84458397     3.53073231
H      1.15257213     1.85005431    -0.16452001
H     -0.39751690     1.84696977    -1.03054010
H     -0.37103549     2.09771006     0.72337086
H     -1.09198548    -0.20694918     0.20920744
H      1.10679300    -2.61860439    -0.95114595
H      2.39410713    -1.43434655    -1.22338798
H      2.29145663    -2.03420192     1.41482067
H      0.81139477     1.00546303     2.74187452
H     -0.50638235    -0.15570539     2.91469244
H      1.25611471    -0.50584809     4.42328037
      22
Molecule      15633 -2110.40658817   CCC1=CCCC1C
C      0.15833372     1.48159048    -0.15053554
C     -0.11224520    -0.01388821     0.09606306
C      0.63919786    -0.57019242     1.27150652
C      0.10525212    -1.01128601     2.41302955
C      1.14215447    -1.43479193     3.42370976
C      2.43146890    -1.50821194     2.57162113
C      2.16323932    -0.63176442     1.32007297
C      2.83346529    -1.16966921     0.05003169
H      1.21792216     1.67208980    -0.34950436
H     -0.41151367     1.84328016    -1.01208096
H     -0.12804483     2.07804636     0.72149073
H     -1.18617966    -0.16745224     0.25070890
H      0.15145127    -0.57208852    -0.81263757
H     -0.95958022    -1.02714278     2.62535505
H      1.22647316    -0.69112650     4.22986845
H      0.90647179    -2.38699036     3.91300290
H      3.32801174    -1.20146839     3.11755198
H      2.59054269    -2.54311274     2.24665944
H      2.54882476     0.38530143     1.49370256
H      2.45830388    -2.16980854    -0.19540666
H      2.65439451    -0.52181581    -0.81427792
H      3.91771553    -1.24370997     0.18619419
      20
Molecule      15634 -1924.17997554   CCC1=CCCC1O
C      0.02443294     1.47389152     0.32010804
C     -0.03906853     0.00166135    -0.12205628
C     -1.42604995    -0.56743308    -0.10581578
C     -2.12378354    -1.06394851    -1.12902607
C     -3.50167751    -1.53580737    -0.73149535
C     -3.41871352    -1.55204912     0.81412232
C     -2.24947332    -0.60356915     1.16785708
O     -1.43992748    -1.05204567     2.25257645
H      1.05244058     1.84643519     0.27698776
H     -0.59311707     2.10866254    -0.32380638
H     -0.32750835     1.58741512     1.34975584
H      0.38416751    -0.10416127    -1.12721619
H      0.58999938    -0.59020593     0.55432484
H     -1.76640363    -1.10383606    -2.15329608
H     -4.27404228    -0.83882376    -1.08653950
H     -3.75877798    -2.51454842    -1.15266479
H     -4.35948939    -1.28051189     1.30184087
H     -3.13311970    -2.55038207     1.16135700
H     -2.62327968     0.41019133     1.39437999
H     -1.94972275    -0.95556677     3.06263868
      20
Molecule      15635 -1922.11044931   CCC1=CCOC1C
C      0.13723412     1.55790825    -0.10223520
C     -0.11224769     0.05249106     0.10152941
C      0.64714759    -0.53027250     1.25601194
C      0.16034271    -1.05838462     2.37621181
C      1.27426646    -1.50034151     3.27807645
O      2.46783995    -1.22527185     2.55163949
C      2.16188120    -0.58847749     1.30690698
C      2.81042680    -1.36740182     0.16085549
H      1.19045630     1.76784472    -0.31343140
H     -0.45188749     1.93574725    -0.94328743
H     -0.14257881     2.12432629     0.79138025
H     -1.18283968    -0.12219189     0.25391231
H      0.15879374    -0.47792585    -0.82137781
H     -0.88720117    -1.16186881     2.63360839
H      1.27901042    -0.95376571     4.23601816
H      1.22789688    -2.57315195     3.52368078
H      2.58995290     0.42882620     1.32034237
H      2.37791774    -2.36970180     0.08447429
H      2.67155843    -0.85001277    -0.79440879
H      3.88429225    -1.46600991     0.34168409
      18
Molecule      15636 -1735.33288337   OCC1=CCCC1O
O      0.03518675     1.40543457     0.15726903
C      0.01536342    -0.00960117     0.23244404
C     -1.38120876    -0.50972397     0.05928585
C     -2.49292461     0.21089607    -0.09489751
C     -3.72430069    -0.64288512    -0.27229607
C     -3.20405725    -2.07845506    -0.00349291
C     -1.65665260    -1.99501054    -0.06104577
O     -1.08026179    -2.53769579    -1.25510703
H      0.94390264     1.69667162     0.27251649
H      0.65168060    -0.46927802    -0.54203641
H      0.40767499    -0.36499085     1.20256645
H     -2.51700590     1.29393957    -0.10803711
H     -4.52594082    -0.36091168     0.42022402
H     -4.14717748    -0.52534966    -1.27966470
H     -3.51555564    -2.40604705     0.99281568
H     -3.56957449    -2.82086830    -0.71741510
H     -1.19094953    -2.58329502     0.73762730
H     -1.37644768    -1.98505558    -1.98761150
      18
Molecule      15637 -1807.91376611   CCC1C=CCC1=O
C      0.06703147     1.59940877     0.12747315
C      0.02446607     0.07258429     0.03286936
C     -1.40358669    -0.50108197    -0.06081335
C     -2.14334731    -0.26006323    -1.35287189
C     -2.57033412    -1.38580000    -1.92853536
C     -2.21026337    -2.61309662    -1.13648254
C     -1.40618472    -2.04072192     0.04132687
O     -0.84754495    -2.68093192     0.89351982
H      1.09770361     1.95621707     0.21686929
H     -0.36951663     2.07400590    -0.75764103
H     -0.48652198     1.95683831     1.00298050
H      0.60145687    -0.26304786    -0.83775165
H      0.49875703    -0.37412649     0.91345097
H     -1.97345964    -0.11263399     0.79835445
H     -2.30451041     0.73451260    -1.75316846
H     -3.12369384    -1.43526569    -2.85934819
H     -3.08289970    -3.16359259    -0.75969193
H     -1.60666773    -3.34471891    -1.68818044
      17
Molecule      15638 -1703.25836437   CCC1C=CNC1=O
C      0.05925522     1.58139274     0.08134070
C      0.01175483     0.05325676     0.02813367
C     -1.41880393    -0.51272552    -0.05808683
C     -2.15236178    -0.30645577    -1.36220165
C     -2.51552561    -1.49845634    -1.84548261
N     -2.10714759    -2.53758374    -0.99521934
C     -1.41475651    -2.04823486     0.09774732
O     -0.90425986    -2.70825234     0.97388030
H      1.09102378     1.93688992     0.16215658
H     -0.37508226     2.03144879    -0.81758585
H     -0.49395242     1.96486858     0.94598658
H      0.58931154    -0.30895340    -0.83078110
H      0.47789794    -0.37416534     0.92260683
H     -1.99682575    -0.10663382     0.78525799
H     -2.36110154     0.64913230    -1.81809507
H     -3.05864272    -1.73840384    -2.74859987
H     -2.22112781    -3.52193575    -1.17030023
      17
Molecule      15639 -1642.40437860   CCC1N=CNC1=N
C      0.00908068     1.55982980     0.01634584
C      0.00330397     0.03087111     0.03589625
C     -1.41283751    -0.56019246    -0.01346441
N     -2.09763749    -0.27014702    -1.28977731
C     -2.43831901    -1.39986886    -1.77098234
N     -2.10888803    -2.51253042    -1.00560466
C     -1.42301035    -2.08434293     0.13234657
N     -0.90718995    -2.74729707     1.08478570
H      1.03291604     1.94593443     0.02581871
H     -0.49455347     1.93844065    -0.87686838
H     -0.50921667     1.96721011     0.89165918
H      0.57250986    -0.36044089    -0.81592898
H      0.48392154    -0.35469453     0.94125924
H     -2.00366081    -0.12117256     0.80150372
H     -2.96123567    -1.53660073    -2.71265215
H     -2.25614465    -3.47232107    -1.26917045
H     -1.03369492    -3.75396209     0.96736371
      16
Molecule      15640 -1592.95286738   CCC1N=CNC1=O
C     -0.04037907     1.56863918     0.03333538
C     -0.02175467     0.04022369    -0.00745120
C      0.74029530    -0.51402695    -1.21977763
N      2.18005590    -0.20947942    -1.18002640
C      2.77983012    -1.33272902    -1.25776301
N      1.96313505    -2.45415545    -1.35925371
C      0.63215401    -2.04439750    -1.32448703
O     -0.34236646    -2.75382482    -1.35911355
H      0.97697961     1.96794763     0.05001432
H     -0.54857394     1.98040100    -0.84568685
H     -0.56719550     1.92752235     0.92252667
H      0.44052169    -0.35550019     0.90479271
H     -1.03885537    -0.36484663    -0.04863464
H      0.31601687    -0.07702594    -2.13415997
H      3.85847788    -1.45458611    -1.25012261
H      2.25915851    -3.41603401    -1.39893492
      15
Molecule      15641 -1525.94175870   CCC1N=COC1=O
C     -0.03872676     1.57272199    -0.01519632
C      0.02375069     0.04495429    -0.01774137
C      0.70735859    -0.52002500     1.23773146
N     -0.04496012    -0.26716312     2.47211537
C     -0.25352973    -1.40802668     2.97846746
O      0.22615046    -2.52175573     2.33132633
C      0.86080793    -2.03838477     1.18269808
O      1.37383224    -2.75578260     0.38464715
H      0.96607448     2.00878491     0.00090047
H     -0.54823423     1.93941181    -0.91091396
H     -0.57788829     1.93844582     0.86230928
H     -0.98628593    -0.37577987    -0.08422292
H      0.57981363    -0.32401785    -0.88644861
H      1.70582483    -0.07248527     1.32958188
H     -0.78633489    -1.61936638     3.89777412
      17
Molecule      15642 -1703.32299785   CCN1C=CCC1=O
C      0.02988667     1.57139202     0.15601390
C     -0.03359348     0.05929994    -0.07636469
N     -1.38066416    -0.47648755    -0.00838420
C     -2.13076227    -0.68719791     1.16040454
C     -3.34475926    -1.17876705     0.89409286
C     -3.47287366    -1.32983806    -0.59835070
C     -2.11762130    -0.83602873    -1.12788090
O     -1.73376276    -0.76271590    -2.27500232
H      1.06533107     1.92020120     0.09270335
H     -0.55838152     2.10123546    -0.59835895
H     -0.35737596     1.84150661     1.14379128
H      0.33412257    -0.18614972    -1.07601284
H      0.59526494    -0.46693125     0.65189463
H     -1.68249753    -0.45298557     2.11627824
H     -4.10277920    -1.43033701     1.61925469
H     -3.63856109    -2.36232614    -0.92729604
H     -4.27752901    -0.72971680    -1.03901223
      17
Molecule      15643 -1642.23432353   CCN1C=NCC1=N
C     -0.01404729     1.56743308    -0.07277751
C     -0.03876765     0.04159473     0.04410644
N     -1.38305475    -0.51024044     0.04182056
C     -2.12900656    -0.91784440     1.13659384
N     -3.29982979    -1.37438099     0.90348993
C     -3.45536756    -1.29677723    -0.55579957
C     -2.15017117    -0.71223789    -1.10197438
N     -1.72970328    -0.42980562    -2.27003501
H      1.01957010     1.92713290    -0.07529378
H     -0.49024669     1.88066647    -1.00463798
H     -0.53841937     2.03718228     0.76526517
H      0.49624761    -0.40442359    -0.79986384
H      0.45368491    -0.28692836     0.96528274
H     -1.69162905    -0.83894841     2.12742429
H     -3.65186775    -2.29091725    -0.97385569
H     -4.31211923    -0.66439426    -0.81650576
H     -2.43128471    -0.66263648    -2.97100967
      16
Molecule      15644 -1591.52340081   CCN1C=NCC1=O
C      0.02373494     1.57582902     0.12083701
C     -0.02205931     0.05534920    -0.04662651
N     -1.37096463    -0.48458431    -0.00233698
C     -2.14103062    -0.76098961     1.12342299
N     -3.31399555    -1.22338216     0.91837423
C     -3.44879328    -1.30310908    -0.53931712
C     -2.12795065    -0.80086941    -1.13045850
O     -1.76838050    -0.68729425    -2.27818270
H      1.05833608     1.92851804     0.07145587
H     -0.54470673     2.06697686    -0.67359107
H     -0.39417057     1.88438777     1.08435411
H      0.38421023    -0.23152869    -1.02047285
H      0.57761196    -0.43844410     0.72586772
H     -1.72045855    -0.58306055     2.10881170
H     -3.64890852    -2.33152891    -0.85891260
H     -4.28674373    -0.69096994    -0.89024578
      16
Molecule      15645 -1610.24765586   COC1C=CCC1=O
C     -0.02191865     1.46073640     0.02778917
O      0.10520150     0.06036517    -0.08333364
C      0.64714131    -0.55893668     1.06207994
C     -0.33545133    -0.87274267     2.16359595
C     -0.33252606    -2.16419794     2.49919738
C      0.63694016    -2.98203660     1.68928618
C      1.17703832    -1.96702590     0.67252902
O      1.87343428    -2.20314695    -0.27417157
H      0.94791679     1.93847589     0.23607677
H     -0.39680072     1.82445917    -0.93169370
H     -0.72999588     1.75730901     0.81609330
H      1.50006184     0.03577475     1.43765560
H     -0.95766900    -0.11285478     2.62156795
H     -0.95289001    -2.60251743     3.27307333
H      1.46925638    -3.38365674     2.28296725
H      0.18377797    -3.84022554     1.17878652
      15
Molecule      15646 -1504.36923817   COC1C=CNC1=O
C      0.05826270     1.40992938     0.05936383
O     -0.17632714     0.02970591    -0.11122166
C      0.59491622    -0.55150616    -1.13647896
C      2.04594409    -0.84408897    -0.81811637
C      2.25785710    -2.15225713    -0.98448943
N      1.09238426    -2.82538499    -1.38327290
C      0.01182770    -1.96308253    -1.43807719
O     -1.13152950    -2.25627381    -1.67565076
H      1.08590716     1.62192149     0.38971200
H     -0.13012870     1.96910971    -0.87041740
H     -0.63472382     1.75784353     0.82866957
H      0.50759605     0.04857439    -2.06016111
H      2.78927943    -0.11096692    -0.54684851
H      3.17478788    -2.71468428    -0.87428350
H      0.98908938    -3.82403637    -1.45263114
      16
Molecule      15647 -1618.99639288   OCC1C=CCC1=O
O     -0.04802822     1.47674054     0.06835416
C      0.05075519     0.06073267     0.06283894
C     -1.36970026    -0.49544704    -0.04808472
C     -2.07774618    -0.22615134    -1.35009542
C     -2.54145191    -1.33743769    -1.92499526
C     -2.23342266    -2.57527940    -1.12553246
C     -1.39562718    -2.03360573     0.04277966
O     -0.82807621    -2.69206522     0.87528256
H      0.84113296     1.83988151     0.11809868
H      0.65484360    -0.29542139    -0.78642836
H      0.50615757    -0.32472199     0.98582347
H     -1.93227228    -0.08741266     0.80512691
H     -2.18107993     0.77740619    -1.74371303
H     -3.08631910    -1.37144806    -2.86142043
H     -3.12874953    -3.08031014    -0.73759159
H     -1.66897172    -3.33971883    -1.67381722
      15
Molecule      15648 -1514.24811974   OCC1C=CNC1=O
O     -0.03958937     1.45253332     0.00968789
C      0.04264832     0.03627721     0.03151798
C     -1.38516293    -0.50447437    -0.05216612
C     -2.10037372    -0.27194747    -1.35928596
C     -2.49199079    -1.45269052    -1.84650268
N     -2.10999528    -2.50517087    -0.99663407
C     -1.40638873    -2.03907936     0.09752909
O     -0.90647262    -2.71280542     0.96996452
H      0.85405647     1.80528446     0.05152696
H      0.63175248    -0.34520472    -0.81667778
H      0.50079040    -0.33744801     0.95817712
H     -1.94172378    -0.07337930     0.79116578
H     -2.26527251     0.69593684    -1.80483343
H     -3.03584486    -1.67889439    -2.75261647
H     -2.25279827    -3.48575875    -1.17166453
      15
Molecule      15649 -1454.99491062   OCC1N=CNC1=N
O      0.09002279     1.39508585    -0.06428974
C      0.08296370    -0.00620777     0.07723963
C     -1.35361295    -0.55039636     0.05813903
N     -2.00189947    -0.18783214    -1.21791622
C     -2.37630384    -1.28747604    -1.74559817
N     -2.10399954    -2.43361595    -1.01386203
C     -1.42909734    -2.07104918     0.15719532
N     -0.96092432    -2.78401270     1.09660632
H     -0.46947265     1.58970923    -0.82668417
H      0.66262681    -0.50324387    -0.71746919
H      0.54839904    -0.25154632     1.03553051
H     -1.90342747    -0.08438862     0.88370900
H     -2.87968364    -1.37130476    -2.70377735
H     -2.30854161    -3.37657381    -1.29984697
H     -1.12092130    -3.78107449     0.94440751
      14
Molecule      15650 -1405.10414278   OCC1N=CNC1=O
O      0.09228343     1.40426480    -0.05425531
C      0.08551506     0.00232582     0.06622127
C     -1.35228682    -0.54152306     0.04331054
N     -2.00411030    -0.18428325    -1.22663651
C     -2.37992259    -1.28676472    -1.75084032
N     -2.09901895    -2.43184563    -1.01857766
C     -1.42401912    -2.06940728     0.14889362
O     -1.00590838    -2.81347041     0.99925462
H     -0.45230175     1.61293880    -0.82358374
H      0.66372661    -0.48277597    -0.73658698
H      0.55379231    -0.25437980     1.02051869
H     -1.90215465    -0.08617877     0.87542526
H     -2.88702620    -1.37019453    -2.70678516
H     -2.30592113    -3.38219044    -1.28111771
      13
Molecule      15651 -1337.50066515   OCC1N=COC1=O
O      0.09549787     1.41410649    -0.02637066
C      0.08896436     0.01221254     0.06309688
C     -1.35219987    -0.53039403     0.03663853
N     -2.00762069    -0.19405238    -1.23157662
C     -2.36668387    -1.30337916    -1.72759497
O     -2.09807494    -2.45583865    -1.03586850
C     -1.42777882    -2.04865827     0.12658041
O     -1.03023760    -2.81957306     0.93901496
H     -0.40396809     1.64725847    -0.81839247
H      0.66317547    -0.45934831    -0.74986258
H      0.55787102    -0.26260101     1.01193493
H     -1.90106718    -0.07848953     0.87063584
H     -2.87659340    -1.45294715    -2.67165218
      20
Molecule      15652 -1916.99310959   CC1CC=CC1CO
C     -0.67257309     1.33052956    -0.05014030
C      0.08855418     0.00413248    -0.05012695
C      1.28316259    -0.05120281    -1.03988600
C      2.22143228    -1.03603345    -0.38534726
C      1.88721127    -1.27762507     0.88111308
C      0.67701634    -0.47684987     1.31526599
C      1.07545300     0.63999340     2.28718939
O      1.60746795     0.01570258     3.44888950
H     -0.02775010     2.17347775     0.22143937
H     -1.07675502     1.53951428    -1.04650420
H     -1.51575887     1.31392854     0.64881111
H     -0.61029221    -0.78108926    -0.36302309
H      0.96891607    -0.35232728    -2.04624057
H      1.76389236     0.93259209    -1.15323564
H      3.07932151    -1.45801907    -0.89807465
H      2.42808453    -1.91622398     1.56864263
H     -0.04959488    -1.10080445     1.85098976
H      1.82061006     1.30045993     1.81580246
H      0.19661891     1.25291205     2.53962000
H      1.88493442     0.70444226     4.05955358
      17
Molecule      15653 -1627.99299613   CC1OC=NC1CO
C     -0.29142358     1.53185483    -0.14044657
C      0.04580071     0.05236903    -0.02587636
O      1.06371236    -0.27239694    -1.02578238
C      2.09934857    -0.79880620    -0.34271564
N      2.02138652    -0.95618606     0.91206762
C      0.68510537    -0.45588561     1.30508719
C      0.86590947     0.55089422     2.44769587
O      1.50345884    -0.06829505     3.54324238
H      0.58238499     2.15889397     0.05348030
H     -0.65475369     1.75414414    -1.14723448
H     -1.07751531     1.80083254     0.57167312
H     -0.83378288    -0.54544396    -0.28199691
H      2.95671711    -1.05605370    -0.95566913
H      0.11277665    -1.29848884     1.70987349
H      1.43780584     1.42106753     2.08925683
H     -0.10525126     0.91131245     2.80398138
H      2.26289709    -0.53637984     3.17217548
      22
Molecule      15654 -2105.65696900   CCC1C=CCC1C
C      0.18031305     1.54239375     0.23205969
C      0.32432714     0.01787814     0.17888278
C      0.61020112    -0.52281154    -1.23927291
C      1.94804340    -0.04655072    -1.77161896
C      2.86275023    -1.01516841    -1.78079641
C      2.29511847    -2.32717749    -1.29659475
C      0.76496435    -2.07715399    -1.34355228
C     -0.04679547    -2.92285290    -0.36363656
H      1.10685708     2.04669167    -0.05984000
H     -0.61187988     1.88774991    -0.44235649
H     -0.07421301     1.87922824     1.24188829
H      1.12674054    -0.29690321     0.85817624
H     -0.59879060    -0.43905219     0.55478160
H     -0.21603162    -0.18856207    -1.88255954
H      2.13102247     0.98310790    -2.05896702
H      3.90052605    -0.89442824    -2.07302467
H      2.59241003    -3.18278781    -1.91428014
H      2.64128598    -2.55278078    -0.27639545
H      0.44217891    -2.33900809    -2.35916134
H      0.25066525    -2.74486660     0.67492194
H     -1.11972797    -2.71658376    -0.44435951
H      0.09801122    -3.98948408    -0.56707647
      20
Molecule      15655 -1920.96147948   CCC1C=CCC1O
C      0.01622840     1.56983286    -0.09929127
C      0.01292406     0.03838350    -0.06010287
C      0.62963443    -0.53968215     1.22152380
C     -0.16384728    -0.34220658     2.49983352
C     -0.08034231    -1.40176036     3.30589654
C      0.78515969    -2.48591169     2.70381967
C      0.83222563    -2.08591952     1.20855460
O     -0.17697789    -2.75881352     0.46659225
H      1.03503133     1.96631202    -0.02203062
H     -0.41369828     1.93987934    -1.03531782
H     -0.56682677     2.00080258     0.72172298
H     -1.01061715    -0.33404745    -0.17687822
H      0.56983976    -0.34939839    -0.92136023
H      1.62035255    -0.07324168     1.35202959
H     -0.69982068     0.57297662     2.72644621
H     -0.53386114    -1.48249935     4.28770288
H      1.78833242    -2.47993176     3.15348182
H      0.38995632    -3.50051645     2.82172395
H      1.77023756    -2.36906531     0.72383333
H     -1.01979819    -2.57105741     0.89614912
      19
Molecule      15656 -1815.02219337   CCC1N=COC1C
C      0.03678678     1.61292617     0.00739912
C      0.05569950     0.08271232     0.05212400
C      0.68362473    -0.52674673    -1.20652931
N      2.10757723    -0.14466108    -1.33529921
C      2.73741317    -1.21543668    -1.57658295
O      2.07856160    -2.39284338    -1.65148549
C      0.69074866    -2.09086129    -1.31039823
C      0.32086715    -2.89088229    -0.06940167
H      1.05014867     2.00544438    -0.10599244
H     -0.55902402     1.97554309    -0.83792237
H     -0.39669957     2.02673212     0.92289545
H      0.61291293    -0.25264021     0.93404859
H     -0.96777166    -0.29736281     0.16025823
H      0.15456284    -0.11162533    -2.07514230
H      3.80749901    -1.29209287    -1.73881110
H      0.08620005    -2.42685359    -2.15790363
H      0.93245906    -2.60084443     0.78913396
H     -0.73150364    -2.74090350     0.18831704
H      0.47750906    -3.95663160    -0.25645149
      20
Molecule      15657 -1914.55523531   COC1C=CCC1C
C      0.34441257     1.15903230     0.43379486
O      0.18617341    -0.20581710     0.13276425
C      0.51104198    -0.54635422    -1.21458136
C      2.00709672    -0.54153071    -1.46460323
C      2.50425612    -1.77761098    -1.46209756
C      1.43529678    -2.82256284    -1.26582956
C      0.12275128    -2.02576888    -1.48015397
C     -1.08039176    -2.53172817    -0.68801198
H      1.39541385     1.48136992     0.39064253
H     -0.23825710     1.79711361    -0.25070027
H     -0.02259455     1.31150729     1.45223956
H     -0.03524720     0.14025091    -1.88200792
H      2.58704259     0.36794464    -1.57213331
H      3.55486942    -2.02812227    -1.56866278
H      1.52656493    -3.66356629    -1.96291229
H      1.49209021    -3.25130507    -0.25518748
H     -0.10958885    -2.08143123    -2.55069210
H     -0.89757517    -2.46051765     0.38656081
H     -1.97898585    -1.94755757    -0.91086642
H     -1.28998215    -3.57760287    -0.93662701
      18
Molecule      15658 -1730.20424848   COC1C=CCC1O
C     -0.60262394     0.95535874    -0.00903037
O      0.55024751     0.14009703     0.12653037
C      0.95164605    -0.49085741    -1.08351054
C      2.35943000    -1.00853722    -0.95623267
C      2.47078553    -2.25932526    -1.39673909
C      1.15748989    -2.81401804    -1.88959346
C      0.11178367    -1.78295833    -1.39206762
O     -0.52790573    -2.24081083    -0.21633676
H     -0.44893435     1.73328705    -0.77068925
H     -1.48940197     0.36572392    -0.27569928
H     -0.77090262     1.43403739     0.95848440
H      0.86526809     0.23691014    -1.90683945
H      3.15750951    -0.38580368    -0.57023157
H      3.39572403    -2.82492880    -1.43257635
H      1.15195320    -2.89619017    -2.98512386
H      0.92486075    -3.80718699    -1.49197604
H     -0.65797164    -1.59714135    -2.15033663
H     -0.22582168    -1.65902260     0.49515268
      18
Molecule      15659 -1732.60007964   OCC1C=CCC1O
O     -0.06535687     1.44209914     0.00172559
C      0.05766559     0.02574568     0.06052936
C     -1.34946510    -0.55239405    -0.04930118
C     -2.04386830    -0.31310765    -1.37357838
C     -2.76970161    -1.36850481    -1.74536877
C     -2.68227047    -2.48590332    -0.72851660
C     -1.42752282    -2.09918004     0.09277918
O     -0.26277412    -2.74527060    -0.41248827
H      0.81918635     1.81888755     0.00473782
H      0.68899853    -0.35236388    -0.75537249
H      0.51911855    -0.29885771     1.00585642
H     -1.94122466    -0.08784160     0.75416667
H     -1.96233857     0.62812123    -1.90364611
H     -3.38475153    -1.42761802    -2.63657296
H     -3.58232631    -2.51422386    -0.09822186
H     -2.56639740    -3.48592174    -1.16046283
H     -1.49034801    -2.41474541     1.13716881
H     -0.22484261    -2.56267488    -1.35877588
      18
Molecule      15660 -1812.38288854   CCC1CC=CC1=O
C      0.02988086     1.59790799    -0.12850371
C      0.02431331     0.07264506     0.00881053
C     -1.38435445    -0.54376405     0.10021888
C     -1.41236193    -2.08665014     0.00031064
C     -2.21559198    -2.53510951     1.19341239
C     -2.59273633    -1.52190728     1.98065725
C     -2.10490020    -0.23606285     1.43183639
O     -2.24190186     0.85846062     1.93309074
H      1.05499949     1.97879311    -0.17431453
H     -0.48174781     1.90729109    -1.04726123
H     -0.48272610     2.06725842     0.71285801
H      0.53697825    -0.37540560    -0.85183687
H      0.60047894    -0.22599842     0.89472292
H     -2.00240839    -0.10972568    -0.69656140
H     -1.85413570    -2.44539122    -0.93702491
H     -0.40158048    -2.51436132     0.03903434
H     -2.43733484    -3.58234006     1.37254688
H     -3.15789905    -1.58057442     2.90200004
      17
Molecule      15661 -1703.60976968   CCN1CC=CC1=O
C      0.00087567     1.55137595     0.19049051
C     -0.10126361     0.05093057    -0.10108441
N     -1.45327585    -0.46312597    -0.03949729
C     -2.20338479    -0.65491159     1.17974595
C     -3.49436083    -1.25505068     0.68907766
C     -3.46187569    -1.38401871    -0.63723566
C     -2.15158211    -0.88932212    -1.15447937
O     -1.75039031    -0.85711094    -2.30171663
H      1.04230953     1.88006272     0.11723649
H     -0.59173899     2.12467677    -0.52813242
H     -0.35350844     1.79376569     1.19791495
H      0.24858157    -0.16104838    -1.11516329
H      0.53417662    -0.51195970     0.59645280
H     -1.68184766    -1.32670668     1.87961462
H     -2.37745376     0.28937849     1.71721823
H     -4.29969811    -1.52116546     1.36093515
H     -4.22303252    -1.77764488    -1.29529425
      16
Molecule      15662 -1617.27889946   COC1CC=CC1=O
C     -0.05181348     1.41939830     0.09305011
O     -0.00492608     0.02161177    -0.14774092
C     -1.24403689    -0.63274831    -0.01228268
C     -1.17025328    -2.04247782    -0.62438754
C     -1.73641484    -2.94286039     0.44324840
C     -1.99660605    -2.30639869     1.59245103
C     -1.65863129    -0.87361453     1.46683452
O     -1.68390251    -0.02947181     2.33420468
H      0.95341124     1.80191351    -0.09936917
H     -0.75806609     1.91263141    -0.59369662
H     -0.34382981     1.64651552     1.12241975
H     -2.04469890    -0.04198199    -0.48914052
H     -1.71484730    -2.13289998    -1.57022819
H     -0.12376267    -2.29037384    -0.83680762
H     -1.89449119    -4.00229068     0.26940268
H     -2.37628311    -2.73983231     2.50881771
      16
Molecule      15663 -1627.38368444   OCC1CC=CC1=O
O      0.02080416     1.45121020    -0.08841888
C      0.06800056     0.04581661    -0.06536615
C     -1.33893775    -0.57223005     0.02357180
C     -1.40244792    -2.11209283     0.00175552
C     -2.23537487    -2.46913203     1.20737357
C     -2.58072939    -1.40504699     1.94382894
C     -2.01782363    -0.17985558     1.34416355
O     -2.03631103     0.94373916     1.81160050
H     -0.56051914     1.71577679     0.64080653
H      0.55712151    -0.27830856    -0.99109522
H      0.67864587    -0.33416511     0.77347131
H     -1.93502843    -0.14419992    -0.79104317
H     -1.83902270    -2.50988543    -0.92118419
H     -0.40474895    -2.56527523     0.08365812
H     -2.49701229    -3.49702574     1.43642038
H     -3.14972931    -1.39970140     2.86430085
      20
Molecule      15664 -1916.93663374   CC1C=CCC1CO
C     -0.67728681     1.38152208    -0.02274942
C      0.04141981     0.02585022    -0.05046878
C      1.20372774    -0.04875616    -1.02087459
C      2.21374961    -0.77162480    -0.54246554
C      1.91529819    -1.30728583     0.83705923
C      0.68338748    -0.47167375     1.28610772
C      1.12413288     0.66567086     2.20837121
O      1.68059650     0.07729533     3.37894937
H      0.00185092     2.20439155     0.22138537
H     -1.11021660     1.59750239    -1.00537165
H     -1.49600235     1.38869013     0.70442344
H     -0.70769974    -0.72036596    -0.35943887
H      1.16430474     0.41071126    -2.00345469
H      3.13243078    -0.99573233    -1.07402164
H      1.67912892    -2.37980563     0.79230963
H      2.74592437    -1.20666414     1.54235993
H     -0.02345858    -1.08411832     1.85455289
H      1.86443256     1.29953005     1.69444819
H      0.26464636     1.30046389     2.46755000
H      2.01706499     0.78398873     3.93703450
      17
Molecule      15665 -1626.81955343   CC1N=COC1CO
C     -0.03028891     1.54245680    -0.18915476
C      0.03692361     0.03121314     0.03319336
N      0.69351394    -0.64592809    -1.10823088
C      1.55403204    -1.42684570    -0.61023980
O      1.71471732    -1.49331413     0.73492654
C      0.83151311    -0.46347660     1.28331759
C      1.72372172     0.53707094     2.01001242
O      2.44859092    -0.08884291     3.04952133
H      0.96553622     1.98048989    -0.29652685
H     -0.58338116     1.74475524    -1.10954891
H     -0.54568365     2.04292718     0.63657010
H     -0.99137028    -0.34705445     0.08745709
H      2.20602567    -2.08795702    -1.17090337
H      0.19148058    -0.96211979     2.01607964
H      2.39586801     1.02641433     1.28849771
H      1.11014336     1.31443107     2.47594191
H      2.92133425    -0.82637945     2.64677983
      22
Molecule      15666 -2105.82639656   CCC1CC=CC1C
C     -0.01866094     1.63410709    -0.02536650
C     -0.04064618     0.10152214    -0.00891974
C      0.74209194    -0.52883343    -1.16430132
C      2.26612742    -0.22862995    -1.17273080
C      2.84488206    -1.43619401    -1.86988725
C      1.96049625    -2.42746178    -1.96146905
C      0.63991014    -2.08469941    -1.30411348
C      0.46335995    -2.86381881     0.01288418
H      1.00062931     2.02233526     0.07128953
H     -0.43332455     2.02548902    -0.96138013
H     -0.60912717     2.04747156     0.79835510
H      0.35921327    -0.25532078     0.94849492
H     -1.08277793    -0.24146445    -0.05090574
H      0.34059956    -0.11657663    -2.09989869
H      2.50249698     0.71296578    -1.68098131
H      2.67065619    -0.13342234    -0.15312353
H      3.87081335    -1.47601798    -2.22033960
H      2.15555469    -3.40504107    -2.39096948
H     -0.20782880    -2.34191559    -1.95284226
H      1.26828434    -2.64042367     0.72081213
H     -0.49106309    -2.63229108     0.49590091
H      0.48489104    -3.94212770    -0.17781789
      20
Molecule      15667 -1921.14596726   CCC1CC=CC1O
C     -0.12459665     1.68908620    -0.22189228
C     -0.27650289     0.16468240    -0.22163552
C      0.76979229    -0.55133553    -1.07822538
C      2.24315174    -0.39064109    -0.61372049
C      2.86581837    -1.71921751    -0.96782858
C      1.95887736    -2.62622728    -1.33191541
C      0.55202399    -2.09216943    -1.20682543
O     -0.13596603    -2.69728508    -0.10744858
H      0.84611023     1.99886419     0.18030842
H     -0.20515456     2.09595614    -1.23646256
H     -0.90013088     2.16297244     0.38801058
H     -0.22386722    -0.21363573     0.80613024
H     -1.27632100    -0.10456788    -0.58263581
H      0.71140068    -0.15189233    -2.09935059
H      2.74552092     0.44973001    -1.10551739
H      2.32065985    -0.19671248     0.46661185
H      3.93564442    -1.89366827    -0.91225886
H      2.16175984    -3.65643507    -1.60271163
H     -0.08058280    -2.32394794    -2.07000102
H      0.48136897    -2.73093827     0.63172379
      19
Molecule      15668 -1815.10878968   CCC1OC=NC1C
C      0.02205551     1.69139464    -0.02413034
C     -0.22442712     0.18468897    -0.14687046
C      0.71114455    -0.48805776    -1.14231728
O      2.09117498    -0.31557964    -0.69697016
C      2.66685021    -1.53160803    -0.82352183
N      1.98063464    -2.52942003    -1.19219692
C      0.59405519    -2.03615883    -1.35266484
C     -0.33696847    -2.79648714    -0.40492311
H      1.04379704     1.89122897     0.30931023
H     -0.12089890     2.19527788    -0.98658098
H     -0.66708863     2.14330903     0.69528985
H     -0.11377421    -0.29339372     0.83241296
H     -1.25558835     0.00119792    -0.47241035
H      0.64008523     0.02691272    -2.10868201
H      3.72386510    -1.55270498    -0.57915230
H      0.27453726    -2.23973534    -2.38051407
H     -0.04906298    -2.65207618     0.64043087
H     -1.37772000    -2.48133496    -0.52632763
H     -0.27340072    -3.86545154    -0.62312413
      20
Molecule      15669 -1914.38643526   COC1CC=CC1C
C      0.19319724     1.61476875    -0.34433150
O     -0.30567365     0.30549377    -0.48080728
C      0.59227126    -0.58753697    -1.10165838
C      1.83090356    -0.98251357    -0.24859062
C      2.05509943    -2.41892763    -0.65312640
C      1.01375330    -2.91961200    -1.31637369
C     -0.11904969    -1.92692565    -1.45203009
C     -1.30240192    -2.26744490    -0.52925596
H      1.06692793     1.66189014     0.32256743
H      0.48199108     2.04259453    -1.31794469
H     -0.60629265     2.22400432     0.08483345
H      0.95728146    -0.13740495    -2.03980128
H      2.69910350    -0.34212889    -0.43991720
H      1.60173500    -0.89498394     0.82299264
H      2.95923189    -2.96306062    -0.40213896
H      0.93464538    -3.93818521    -1.68171645
H     -0.49707638    -1.88786966    -2.48122093
H     -0.98689054    -2.32189497     0.51692796
H     -2.08444382    -1.50896102    -0.60726987
H     -1.72798714    -3.23827605    -0.80369224
      18
Molecule      15670 -1729.93441941   COC1CC=CC1O
C     -0.44831844     0.83228345     0.25070467
O      0.59406478    -0.12233719     0.13983793
C      0.90663829    -0.48284688    -1.19927628
C      2.39266908    -0.90701381    -1.25824293
C      2.34644982    -2.40794965    -1.39417537
C      1.11346428    -2.86401407    -1.59822457
C      0.08427111    -1.75902741    -1.62926667
O     -1.03445240    -1.99919169    -0.79389951
H     -0.18280071     1.76832191    -0.26293563
H     -1.39206374     0.45477130    -0.16051761
H     -0.57660164     1.04043220     1.31620000
H      0.69919018     0.36776093    -1.85956274
H      2.90406042    -0.44331691    -2.11137453
H      2.91477415    -0.57099525    -0.35582043
H      3.24142235    -3.01913971    -1.34648672
H      0.82762097    -3.90107529    -1.73211817
H     -0.32952477    -1.63147199    -2.63701026
H     -0.70724069    -1.88288074     0.10780359
      17
Molecule      15671 -1627.96977828   COC1OC=NC1C
C     -0.04374271     1.44902237     0.08703559
O      0.09630055     0.04150382    -0.02418570
C      0.64327063    -0.56467612     1.09195853
O     -0.28169200    -0.49479826     2.21073645
C     -0.76789410    -1.75755230     2.34897362
N     -0.26181742    -2.70254451     1.67841828
C      0.81811289    -2.09262346     0.87333035
C      0.77590600    -2.55335010    -0.58024898
H      0.92432476     1.92720494     0.29707240
H     -0.41879068     1.80702910    -0.87351051
H     -0.75130095     1.71842587     0.87907929
H      1.55197688    -0.04063338     1.41571540
H     -1.57825079    -1.85070539     3.06369893
H      1.77154101    -2.40172845     1.32021422
H     -0.16622434    -2.26686700    -1.05042225
H      1.59485520    -2.11188805    -1.15504424
H      0.86961209    -3.64143024    -0.61426730
      18
Molecule      15672 -1732.69357855   OCC1CC=CC1O
O     -0.29777822     1.55164225     0.15331676
C     -0.08804281     0.16296862     0.38291092
C     -1.32387628    -0.57216408    -0.10905500
C     -1.61889059    -0.40588755    -1.62222677
C     -2.16977311    -1.75511077    -2.01314093
C     -2.03360243    -2.66389323    -1.04652376
C     -1.28920642    -2.10937359     0.14426309
O      0.02711821    -2.66900904     0.24413050
H      0.49557131     2.02186453     0.42520040
H      0.80146549    -0.19928493    -0.15349428
H      0.07317209    -0.04783802     1.45113486
H     -2.18379336    -0.17397082     0.44162093
H     -2.32205672     0.41021408    -1.81548294
H     -0.71516098    -0.16324758    -2.19905462
H     -2.61463865    -1.94316173    -2.98519097
H     -2.32998991    -3.70535416    -1.10321534
H     -1.75332378    -2.35938556     1.10375087
H      0.37974028    -2.72605989    -0.65090678
      20
Molecule      15673 -1922.24473634   CC1=CCCC1CO
C     -0.36026972     1.52697174    -0.03249656
C     -0.05740610     0.06075396    -0.00695801
C      0.26482877    -0.70807834    -1.04998029
C      0.49701667    -2.15046211    -0.67791679
C     -0.02690988    -2.21743544     0.78016193
C     -0.07154690    -0.74873208     1.28424656
C      1.11182277    -0.43434059     2.20852171
O      0.98403835     0.89590872     2.69353343
H     -0.28845071     1.93212371    -1.04603519
H     -1.37388397     1.72244737     0.34155348
H      0.31880873     2.07717620     0.62512125
H      0.37169694    -0.34391923    -2.06722153
H     -0.02982431    -2.84980583    -1.33785901
H      1.56191029    -2.41542497    -0.74751587
H     -1.03833302    -2.63363097     0.78724938
H      0.58509453    -2.86095950     1.42030119
H     -0.98123829    -0.55066554     1.86604931
H      1.11131133    -1.15372583     3.04334816
H      2.05509477    -0.56792135     1.65461926
H      1.74964477     1.09175791     3.24123673
      18
Molecule      15674 -1735.81794819   CC1=CCOC1CO
C     -0.16924031     1.52860112    -0.06488112
C     -0.03593787     0.04115703     0.00811301
C      0.07600498    -0.83503887    -0.98736243
C      0.16264110    -2.23458214    -0.45391362
O      0.07918259    -2.09227792     0.96530733
C     -0.01303714    -0.70496888     1.32064819
C      1.17648052    -0.37565736     2.23115130
O      1.22357040    -1.25958048     3.33067960
H      0.66516836     2.03312761     0.43725844
H     -0.19846588     1.87549442    -1.10073171
H     -1.08530677     1.86780021     0.43476703
H      0.09769941    -0.60401736    -2.04560964
H     -0.66037414    -2.87510189    -0.80735787
H      1.10304605    -2.73834520    -0.72734888
H     -0.93927444    -0.55493820     1.89911267
H      2.10215445    -0.41806761     1.63305492
H      1.07980396     0.63814217     2.63545066
H      1.13059988    -2.14295640     2.95211206
      22
Molecule      15675 -2110.90545820   CCC1CCC=C1C
C     -1.59338322    -0.33828372     0.23955864
C     -0.12430824     0.07506998     0.10587749
C      0.74098776    -0.34641150     1.30399314
C      0.84143890    -1.88315190     1.50020448
C      2.27145873    -2.14902627     2.02933614
C      3.01514223    -0.90410247     1.61612140
C      2.20252560     0.07952815     1.22451967
C      2.60785754     1.46376873     0.82130876
H     -2.04415564     0.09729446     1.13873815
H     -2.17944154    -0.00323462    -0.62197709
H     -1.70046877    -1.42551113     0.31073434
H      0.30080535    -0.35834036    -0.80973514
H     -0.07049269     1.16399362    -0.01615368
H      0.29791121     0.11672040     2.20252473
H      0.06354761    -2.28196209     2.15629532
H      0.72114771    -2.37011887     0.52493438
H      2.28605867    -2.26534342     3.12304860
H      2.70550401    -3.06932530     1.62128564
H      4.09510846    -0.81667892     1.68564378
H      3.69027221     1.60018727     0.89580078
H      2.30951046     1.69210483    -0.20914255
H      2.12685616     2.21926562     1.45692923
      20
Molecule      15676 -1923.23369126   CCC1OCC=C1C
C      0.10601089     1.55643142     0.08414268
C      0.06384598     0.02693529     0.04644636
C      0.58009138    -0.54500083    -1.28024039
O      1.92816278    -0.11872129    -1.50347554
C      2.77236957    -1.24066575    -1.74451560
C      1.87927492    -2.43747982    -1.60245125
C      0.63075367    -2.05695939    -1.34532335
C     -0.58525688    -2.90745961    -1.16433049
H      1.12596331     1.91356120    -0.07860089
H     -0.52910632     1.98783127    -0.69801317
H     -0.24468044     1.93825834     1.04774886
H      0.66965951    -0.38961687     0.86060776
H     -0.96508856    -0.32288056     0.20030900
H     -0.05551660    -0.14831965    -2.09426122
H      3.21735984    -1.16837276    -2.75086177
H      3.60695140    -1.23850361    -1.02568005
H      2.23038779    -3.45628709    -1.71496164
H     -0.35557308    -3.96696601    -1.30311357
H     -1.01904626    -2.78315636    -0.16490560
H     -1.36916894    -2.63200148    -1.88128930
      20
Molecule      15677 -1918.12011660   COC1CCC=C1C
C      0.05548014     1.41648451    -0.11411651
O      0.02239924     0.01820687     0.05200330
C     -1.28284662    -0.55321898     0.09662345
C     -1.28074668    -1.91643139    -0.62514653
C     -2.21933727    -2.82626987     0.20065346
C     -2.26404887    -2.12932212     1.53836039
C     -1.75556103    -0.89650629     1.50251454
C     -1.65256439     0.08259986     2.62857494
H      1.10689460     1.70598184    -0.19444284
H     -0.46643479     1.73147030    -1.03135885
H     -0.38946185     1.95702993     0.73436499
H     -1.98811494     0.15143510    -0.37648768
H     -1.56023616    -1.83947453    -1.67865569
H     -0.25449271    -2.29305275    -0.58011228
H     -3.22210171    -2.88336283    -0.24590137
H     -1.85771487    -3.85880650     0.26851518
H     -2.69767714    -2.58898771     2.42137154
H     -2.00772114    -0.34823257     3.56879635
H     -0.61382629     0.40305312     2.76899791
H     -2.23995375     0.98870229     2.42914481
      18
Molecule      15678 -1735.96855047   COC1OCC=C1C
C      0.17270476     1.31779134     0.13836895
O      0.16245872    -0.09453012     0.04433397
C      0.53908081    -0.57634993    -1.22226051
O      1.89883543    -0.32350906    -1.52149943
C      2.64132048    -1.54128464    -1.47378618
C      1.60514980    -2.61763151    -1.33854785
C      0.39463502    -2.08137115    -1.21594829
C     -0.93339330    -2.73374844    -1.02344982
H      1.18184434     1.72171358    -0.00568577
H     -0.49793855     1.77432174    -0.60624775
H     -0.18137030     1.57581534     1.13898512
H     -0.06766955    -0.06226597    -1.98885527
H      3.23286471    -1.62612800    -2.39602903
H      3.34886970    -1.53392899    -0.62999371
H      1.84699060    -3.67340327    -1.32662685
H     -0.84614441    -3.82238356    -0.98440304
H     -1.39536820    -2.38460559    -0.09362546
H     -1.62364993    -2.47519243    -1.83644035
      20
Molecule      15679 -1941.47037145   CCC1CCCC1=O
C      0.19020510     1.63166133     0.11666823
C      0.01737144     0.11083256     0.05017017
C      0.55392604    -0.52536345    -1.23946981
C      0.69115921    -2.05879433    -1.22793155
C      0.72065966    -2.45582723    -2.71836560
C     -0.30346971    -1.51246027    -3.36704423
C     -0.29312210    -0.25097128    -2.49421923
O     -0.87475116     0.77418617    -2.74967821
H      1.25005047     1.90722435     0.06586895
H     -0.32556890     2.11509134    -0.71493210
H     -0.21045288     2.02837830     1.05481328
H      0.53013787    -0.35575162     0.90091287
H     -1.04444339    -0.14647474     0.15568423
H      1.54466188    -0.09459915    -1.46107539
H      1.57155028    -2.40051881    -0.67736486
H     -0.18806344    -2.50079925    -0.74046755
H      1.71881052    -2.26899667    -3.13151403
H      0.49584056    -3.51266244    -2.88107349
H     -0.11813339    -1.26504507    -4.41516996
H     -1.31766840    -1.93014464    -3.31521348
      19
Molecule      15680 -1835.77142147   CCC1CCNC1=O
C      0.03967983     1.57069317     0.15282176
C     -0.00982397     0.04364940     0.04274119
C      0.57920484    -0.50382191    -1.26390194
C      0.76572124    -2.03231044    -1.30324514
C      0.63779411    -2.39851411    -2.79650966
N     -0.23177389    -1.34575210    -3.29045476
C     -0.28053575    -0.22250729    -2.50960443
O     -0.88886651     0.79348735    -2.77802870
H      1.07481088     1.93095854     0.13007140
H     -0.49754567     2.03025127    -0.67860850
H     -0.40793519     1.90780947     1.09301774
H      0.53785792    -0.40662278     0.88079838
H     -1.04739472    -0.30258946     0.13364158
H      1.54593291    -0.01210187    -1.44954021
H      1.71312215    -2.36475005    -0.87360070
H     -0.04327491    -2.51115494    -0.74035987
H      1.61610903    -2.38778220    -3.29928461
H      0.19588930    -3.38803823    -2.95018541
H     -0.61942643    -1.33053714    -4.22046399
      19
Molecule      15681 -1818.35113110   CCC1CCOC1=N
C     -0.26651865     1.40169273     0.17789767
C     -0.06733126    -0.09277452    -0.08333535
C      0.84563023    -0.39819701    -1.29364803
C      1.13654282    -1.90088456    -1.47078783
C      0.01279907    -2.34745740    -2.41423187
O     -0.29379846    -1.19180920    -3.21119801
C      0.16955117    -0.05397346    -2.61014724
N      0.03570852     1.10577815    -3.09547807
H      0.68631161     1.88510728     0.42042517
H     -0.67462077     1.90356087    -0.70232556
H     -0.94624262     1.56019183     1.02090190
H      0.38041697    -0.56614623     0.79941264
H     -1.04109873    -0.57861204    -0.22948269
H      1.76165420     0.18976444    -1.19754812
H      2.10816950    -2.04848163    -1.95161132
H      1.13654766    -2.45476932    -0.52904202
H      0.29775146    -3.15602920    -3.09155724
H     -0.88925339    -2.65221831    -1.86950318
H     -0.47597696     1.06434003    -3.97919191
      18
Molecule      15682 -1768.98056861   CCC1CCOC1=O
C      0.14333595     1.61122595     0.10551417
C      0.01125983     0.08612439     0.05416401
C      0.54147007    -0.54072782    -1.24209333
C      0.64257816    -2.07220242    -1.25423190
C      0.50657569    -2.39597254    -2.74634388
O     -0.32163676    -1.35335718    -3.28962115
C     -0.33130921    -0.26546045    -2.47117596
O     -0.95670655     0.72052063    -2.74082944
H      1.19396616     1.91606859     0.03698911
H     -0.39952927     2.07282799    -0.72117420
H     -0.25440710     2.00221163     1.04688030
H      0.55699109    -0.36130099     0.89419529
H     -1.03960145    -0.20221851     0.18096421
H      1.52810524    -0.11012164    -1.47026457
H      1.57096743    -2.45460233    -0.82492511
H     -0.19387433    -2.50539499    -0.69446598
H      1.47488473    -2.37803120    -3.26121943
H      0.01859461    -3.35049366    -2.95383772
      18
Molecule      15683 -1748.70887521   CCC1COCC1=O
C      0.13448357     1.62225811     0.12778093
C      0.02045081     0.09656626     0.04800422
C      0.58960238    -0.49629265    -1.24650481
C      0.72917446    -2.02461114    -1.28443359
O      0.72779693    -2.38245867    -2.66704073
C     -0.19989644    -1.54142591    -3.32158487
C     -0.26241744    -0.25144545    -2.49747894
O     -0.89285137     0.73423912    -2.78050960
H      1.18275231     1.93921463     0.08682007
H     -0.39460131     2.09287193    -0.70320111
H     -0.28877984     1.99431306     1.06566657
H      0.54653082    -0.35822879     0.89713943
H     -1.03081318    -0.20282800     0.14388476
H      1.57510229    -0.05384567    -1.45544245
H      1.65919765    -2.39557366    -0.84873678
H     -0.11549146    -2.50012055    -0.75753867
H      0.12832710    -1.35479870    -4.34840483
H     -1.21025859    -1.98337221    -3.35987748
      18
Molecule      15684 -1751.30299936   CCC1OCCC1=O
C      0.08028867     1.56393491    -0.01874184
C      0.15941539     0.03704408     0.01583237
C      0.57713484    -0.55850866    -1.33691098
O      1.87217614    -0.14266591    -1.75699678
C      2.82129333    -1.15903065    -1.41807031
C      2.07943262    -2.48508534    -1.59521311
C      0.63605693    -2.09062151    -1.28140166
O     -0.28294425    -2.81999415    -1.01795844
H      1.03976726     1.99112820    -0.32284748
H     -0.67867192     1.90311894    -0.73247814
H     -0.18002203     1.96686250     0.96446387
H      0.87236582    -0.28481130     0.78579700
H     -0.80784794    -0.40371780     0.28251921
H     -0.13944462    -0.24655702    -2.10789495
H      3.68031107    -1.03587419    -2.08097949
H      3.16884598    -1.03980370    -0.38062353
H      2.11860612    -2.82539858    -2.63683264
H      2.41822685    -3.30264007    -0.95650556
      17
Molecule      15685 -1631.60494064   CCC1OCOC1=N
C      0.13557154     1.52025364     0.06872014
C      0.13087063    -0.00765003    -0.00368256
C      0.54898601    -0.52945045    -1.38266242
O      1.88873281    -0.16883234    -1.73693052
C      2.69778887    -1.27906267    -1.46495846
O      1.87158448    -2.43828315    -1.57129838
C      0.56999322    -2.04457244    -1.45597398
N     -0.43767399    -2.79901345    -1.41094221
H      1.12681946     1.91662886    -0.16845313
H     -0.57669831     1.95054649    -0.64389454
H     -0.14137987     1.86605589     1.06868764
H      0.80147002    -0.42646763     0.75735414
H     -0.86659787    -0.40954449     0.20486999
H     -0.11292127    -0.12070323    -2.15243585
H      3.49708492    -1.33910461    -2.20918249
H      3.12396120    -1.24549641    -0.44976473
H     -0.16515814    -3.78178952    -1.45576874
      16
Molecule      15686 -1580.44032857   CCC1OCOC1=O
C      0.09214692     1.53375062     0.06820222
C      0.10239231     0.00576792     0.00027362
C      0.59667387    -0.51476630    -1.35445419
O      1.94466663    -0.15560651    -1.64354164
C      2.74609637    -1.29168699    -1.42683771
O      1.90268041    -2.43659448    -1.50191643
C      0.60447677    -2.03906378    -1.41044107
O     -0.31943390    -2.79443349    -1.36973765
H      1.09205750     1.93597895    -0.11653553
H     -0.58447593     1.95714764    -0.68213815
H     -0.23966983     1.87864711     1.05147779
H      0.73790493    -0.40511860     0.79484908
H     -0.90230535    -0.40189589     0.15900262
H     -0.03740622    -0.12510602    -2.15892420
H      3.50572795    -1.35520246    -2.21146510
H      3.22343559    -1.27540873    -0.43571693
      19
Molecule      15687 -1835.14391200   CCN1CCCC1=O
C     -0.14860645     1.47924050     0.08228348
C      0.05988186    -0.03390985    -0.04195309
N      0.72985337    -0.43194640    -1.26446132
C      0.11452882    -0.33967825    -2.57808224
C      1.08441455    -1.13218072    -3.48152266
C      2.43329216    -1.02083476    -2.75628349
C      2.05634574    -0.78318909    -1.29245091
O      2.78501379    -0.86667838    -0.32425974
H      0.81171650     2.00282110     0.06564953
H     -0.76880969     1.87185867    -0.73000997
H     -0.64968778     1.71376509     1.02656155
H      0.68838227    -0.39553264     0.77588851
H     -0.90610551    -0.55264406     0.01720778
H     -0.89421975    -0.76891950    -2.56565363
H      0.02069291     0.70633596    -2.90597062
H      0.76832774    -2.17863567    -3.52482306
H      1.10126185    -0.74748145    -4.50310215
H      3.07177481    -1.90092377    -2.84875072
H      3.01679320    -0.15764978    -3.09797210
      18
Molecule      15688 -1720.35925242   CCN1CCNC1=O
C     -0.03737044     1.50300532     0.13558125
C     -0.06220211    -0.01916723    -0.04847463
N     -1.38620255    -0.60630502     0.00211727
C     -2.22355766    -0.60825594     1.18801675
C     -3.48229250    -1.34474377     0.68391721
N     -3.45239206    -1.01867716    -0.73569186
C     -2.14320671    -0.76746000    -1.14487974
O     -1.74710765    -0.69453687    -2.28951594
H      0.99081769     1.87266938     0.07090028
H     -0.62629603     1.99365793    -0.64486490
H     -0.43664708     1.80342985     1.10975946
H      0.34378963    -0.28139699    -1.02880085
H      0.56288892    -0.50251508     0.71283687
H     -1.74299041    -1.12785563     2.02335076
H     -2.47316597     0.41106972     1.51874633
H     -3.39595821    -2.42598394     0.86537000
H     -4.39351254    -0.98465244     1.16859702
H     -4.01784971    -1.54080414    -1.38687662
      17
Molecule      15689 -1654.50840875   CCN1CCOC1=O
C     -0.02981789     1.50576345     0.12880762
C     -0.05776951    -0.01649785    -0.04426362
N     -1.38777927    -0.59522231     0.01339395
C     -2.21590799    -0.61784078     1.20051417
C     -3.46521130    -1.33257150     0.65227736
O     -3.40418930    -1.15000190    -0.76642681
C     -2.13412676    -0.78351861    -1.12540602
O     -1.77853785    -0.66320109    -2.26731146
H      0.99941237     1.87131238     0.06135357
H     -0.61717805     1.99162375    -0.65557594
H     -0.42768390     1.81371380     1.10112379
H      0.34655310    -0.28843870    -1.02227119
H      0.56304101    -0.49872245     0.72059452
H     -1.74523075    -1.17422770     2.01813996
H     -2.44677303     0.39330306     1.56555897
H     -3.44417423    -2.40579750     0.87267048
H     -4.40244992    -0.91085623     1.01964776
      17
Molecule      15690 -1639.50214730   CNC1CCOC1=O
C      0.14495676     1.29541685    -0.21760256
N      0.02367707    -0.12925872     0.08940097
C      0.59079623    -0.51618347     1.38171313
C      0.32293945    -1.99432082     1.67227603
C      1.47723747    -2.68367012     0.93131383
O      2.57217067    -1.75410520     0.99133642
C      2.12525818    -0.49675370     1.24071872
O      2.85977042     0.44679716     1.30593828
H      1.19990256     1.56693192    -0.29510519
H     -0.33394694     1.49406254    -1.18025907
H     -0.31260575     1.95085698     0.54350326
H     -0.95617932    -0.39241917     0.08089670
H      0.29630244     0.15131675     2.20686662
H      0.39371116    -2.18258832     2.74751827
H     -0.65840943    -2.33269785     1.32979545
H      1.80623806    -3.61581890     1.39471923
H      1.23368906    -2.86679333    -0.11971797
      18
Molecule      15691 -1746.62428876   COC1CCCC1=O
C     -0.01228309     1.47092170    -0.09328599
O      0.16955452     0.07586604     0.08773039
C      0.61292659    -0.60919526    -1.05222851
C      1.15297034    -1.99806936    -0.70156316
C      1.04624565    -2.78426467    -2.02451955
C     -0.28816796    -2.31705000    -2.63409810
C     -0.49366544    -0.89915986    -2.09594611
O     -1.37993447    -0.14253091    -2.40152980
H      0.92389677     1.95165362    -0.41929511
H     -0.79707248     1.68688705    -0.82422353
H     -0.29547963     1.87796142     0.88036232
H      1.39654408    -0.02905321    -1.57766951
H      2.16556715    -1.96847440    -0.29437192
H      0.49783999    -2.43479013     0.06143610
H      1.87772011    -2.51564682    -2.68626459
H      1.09188967    -3.86501563    -1.87394699
H     -0.33540177    -2.33756375    -3.72577648
H     -1.12738072    -2.92343269    -2.26963148
      17
Molecule      15692 -1641.14120204   COC1CCNC1=O
C     -0.45245556     1.04900335     0.06093604
O      0.09109627    -0.25786918    -0.03786083
C      0.89856005    -0.46306837    -1.18569038
C      1.56820570    -1.83225315    -1.06945523
C      0.56662646    -2.80486112    -1.73064262
N     -0.11044971    -1.94357040    -2.68712847
C     -0.01174777    -0.60581704    -2.42890790
O     -0.57674194     0.28774862    -3.02576500
H      0.34629418     1.80510900     0.10925522
H     -1.10532984     1.28739710    -0.78553011
H     -1.02624858     1.07838434     0.99024053
H      1.60519990     0.36749286    -1.31439017
H      2.50612992    -1.82975484    -1.63173073
H      1.78287439    -2.08441941    -0.03008112
H      1.06613178    -3.63970314    -2.23155395
H     -0.13483535    -3.21896397    -0.99486457
H     -0.79728343    -2.27989308    -3.34410424
      17
Molecule      15693 -1625.19493141   COC1CCOC1=N
C     -0.40896961     1.05895595     0.10042024
O      0.13187207    -0.24644371    -0.02117372
C      0.87020816    -0.45849811    -1.21350710
C      1.52134028    -1.83677671    -1.11688745
C      0.39164128    -2.75094550    -1.60651137
O     -0.33249085    -1.96565745    -2.57464683
C     -0.07257268    -0.63943687    -2.39990090
N     -0.56171156     0.29573923    -3.09602112
H      0.38892898     1.81689658     0.11087440
H     -1.09983150     1.29467096    -0.71673516
H     -0.94100266     1.08786491     1.05405892
H      1.57224908     0.36501969    -1.39019963
H      2.37912059    -1.89270888    -1.79340180
H      1.84993665    -2.05995644    -0.10103613
H      0.73605578    -3.65878128    -2.10606875
H     -0.28998267    -3.02329188    -0.79393132
H     -1.20097336    -0.07916082    -3.80073584
      16
Molecule      15694 -1573.54776456   COC1CCOC1=O
C      0.08292893     1.20203953     0.30333655
O     -0.06901491    -0.16013647    -0.06768803
C     -1.41573788    -0.58071571    -0.19200076
C     -1.43150155    -2.00675492    -0.72516315
C     -1.30087776    -2.83486243     0.56200657
O     -1.92757627    -2.04612364     1.59204673
C     -2.02654042    -0.74630888     1.21601742
O     -2.47859071     0.10405144     1.92904341
H      1.15695012     1.39750896     0.33163982
H     -0.38488941     1.86646889    -0.43835804
H     -0.35487926     1.41258717     1.28549878
H     -1.99987066     0.13545680    -0.78329571
H     -2.38851055    -2.21037514    -1.21398561
H     -0.62323816    -2.18602224    -1.43555466
H     -1.81466704    -3.79706997     0.52330991
H     -0.25474335    -2.99674019     0.83962519
      17
Molecule      15695 -1618.27161944   COC1CNCC1=O
C      0.06289969     1.44847767     0.02344860
O     -0.14788391     0.04761941     0.10879425
C      0.62512634    -0.60045586     1.08219389
C      0.11153231    -2.02231488     1.36032814
N      1.27416088    -2.80306119     1.81941450
C      2.41992628    -2.30554434     1.04693105
C      2.08897335    -0.86127155     0.65156464
O      2.81138786    -0.08510739     0.08092687
H      1.08865439     1.68678487    -0.27342014
H     -0.63395981     1.82382880    -0.72947838
H     -0.15514379     1.93871547     0.98546051
H      0.65054871    -0.01831469     2.02238800
H     -0.69271661    -2.05856287     2.09665375
H     -0.27017918    -2.44235844     0.42161575
H      1.42985537    -2.61331935     2.80395787
H      3.36037461    -2.36992444     1.59984393
H      2.54773650    -2.89127336     0.12511438
      16
Molecule      15696 -1552.71194015   COC1COCC1=O
C     -0.06006221     1.44417363     0.06942663
O     -0.02383551     0.04713564    -0.18333516
C     -1.25220194    -0.60308774    -0.01520381
C     -1.21978466    -2.01273457    -0.61431892
O     -2.18991835    -2.75397410     0.12326753
C     -2.09743347    -2.35842978     1.48024016
C     -1.60531690    -0.91239085     1.45754710
O     -1.46984572    -0.17900456     2.40099407
H      0.94002654     1.82563546    -0.14768609
H     -0.78420040     1.94479690    -0.59179624
H     -0.31775402     1.66020663     1.11068541
H     -2.08272891    -0.02173295    -0.45237680
H     -1.50002965    -2.05581890    -1.66751575
H     -0.20734920    -2.42844871    -0.49444810
H     -3.07632668    -2.45541515     1.95846255
H     -1.37553758    -2.97163153     2.04561711
      16
Molecule      15697 -1560.74782642   COC1OCCC1=O
C     -0.21636442     1.33949602     0.24094595
O     -0.12888017    -0.07786795     0.23137081
C      0.88389943    -0.57980877     1.05715136
O      0.63042145    -0.40149498     2.42634190
C     -0.26052215    -1.44884989     2.85591447
C      0.19381347    -2.69710388     2.09374707
C      0.87989235    -2.11340430     0.85733338
O      1.34759246    -2.70489915    -0.07418870
H      0.71836340     1.79400375    -0.11839454
H     -1.02899258     1.61119249    -0.43546476
H     -0.43197652     1.72134796     1.24537546
H      1.85245557    -0.11314735     0.83446204
H     -0.16103229    -1.52838213     3.93944997
H     -1.29713754    -1.18592110     2.61351006
H      0.93408539    -3.27289959     2.65923428
H     -0.61008443    -3.37730194     1.80451804
      18
Molecule      15698 -1756.09340665   OCC1CCCC1=O
O     -0.06858640     1.48755780    -0.18323698
C      0.03198492     0.08258954    -0.15589972
C     -1.33461499    -0.59157101     0.03064384
C     -1.36893141    -2.12830370     0.00955592
C     -2.64228019    -2.49210810     0.80659830
C     -2.68028770    -1.45768471     1.94380454
C     -1.97096672    -0.22912954     1.37606822
O     -1.88925076     0.85213188     1.91534453
H     -0.55667236     1.73476602     0.61566095
H      0.47194324    -0.22776538    -1.11023307
H      0.71220354    -0.26516241     0.64154148
H     -2.00987308    -0.19371984    -0.74199504
H     -1.36976425    -2.54089562    -1.00205556
H     -0.48221270    -2.52417278     0.52217745
H     -3.52387093    -2.37661657     0.16591237
H     -2.63588420    -3.52347714     1.16641387
H     -3.67576046    -1.20280603     2.31561852
H     -2.09599077    -1.79416570     2.81066270
      17
Molecule      15699 -1651.16629331   OCC1CCNC1=O
O      0.04788373     1.42760707    -0.05492709
C      0.05986357     0.02149430    -0.10217857
C     -1.35555311    -0.56147636     0.01585491
C     -1.47182702    -2.09454876    -0.02089190
C     -2.67465440    -2.40923745     0.89866731
N     -2.68118555    -1.27010527     1.80409836
C     -1.98889150    -0.18708990     1.35980450
O     -1.88429905     0.88425943     1.93579445
H     -0.47676657     1.65872771     0.72862073
H      0.50528066    -0.27006630    -1.06037595
H      0.69007281    -0.41367576     0.69398783
H     -1.97441396    -0.09980091    -0.76484972
H     -1.60675577    -2.49678006    -1.02643640
H     -0.56461074    -2.54229243     0.40001981
H     -3.61193008    -2.47361853     0.32873059
H     -2.55088575    -3.34888287     1.44534950
H     -3.25361743    -1.21294430     2.63159302
      17
Molecule      15700 -1635.24826061   OCC1CCOC1=N
O     -0.04381581     1.47806700    -0.16617500
C      0.03081234     0.07661350    -0.11870503
C     -1.35380207    -0.57242619     0.03214870
C     -1.38208597    -2.10748326     0.09462579
C     -2.62074627    -2.37427105     0.95748256
O     -2.72297475    -1.23796969     1.84118421
C     -2.02475568    -0.18876701     1.33747511
N     -1.93000498     0.94685101     1.89181377
H     -0.55511827     1.74032000     0.61888544
H      0.49026915    -0.25821321    -1.05584043
H      0.67428929    -0.27798622     0.70579243
H     -1.98907175    -0.20978492    -0.78655886
H     -1.44542670    -2.58403127    -0.88533224
H     -0.48294827    -2.48055162     0.59788594
H     -3.53600213    -2.43218964     0.35623469
H     -2.55173791    -3.26943159     1.57890998
H     -2.45020530     0.98605382     2.76831688
      16
Molecule      15701 -1583.45049149   OCC1CCOC1=O
O     -0.04908579     1.47375531    -0.16204632
C      0.04198421     0.07065744    -0.15200821
C     -1.33227779    -0.59134450     0.03407755
C     -1.36997096    -2.12333122     0.06645675
C     -2.55380195    -2.39950651     1.00567127
O     -2.61147281    -1.27020408     1.90153315
C     -1.94127188    -0.21769283     1.38270737
O     -1.85399508     0.83643125     1.95813294
H     -0.51651339     1.71918889     0.65031615
H      0.46805813    -0.23309526    -1.11431719
H      0.72217929    -0.29552673     0.63639724
H     -2.00532918    -0.19685162    -0.73855781
H     -1.50333758    -2.58235154    -0.91465308
H     -0.44325426    -2.51385884     0.50147343
H     -3.50493960    -2.45906865     0.46470035
H     -2.43967345    -3.29683767     1.61634416
      16
Molecule      15702 -1562.26514431   OCC1COCC1=O
O     -0.01180616     1.47344020    -0.13155615
C      0.04787604     0.06651469    -0.13373509
C     -1.34479287    -0.56307171     0.01626340
C     -1.43656658    -2.09350463     0.01542446
O     -2.60023629    -2.41146453     0.78587291
C     -2.68459138    -1.48818689     1.85060498
C     -1.97287321    -0.22628032     1.36708440
O     -1.87835542     0.81967922     1.96435241
H     -0.48256938     1.72477223     0.67562399
H      0.49313189    -0.23375808    -1.08851529
H      0.70386766    -0.31920066     0.66556326
H     -2.00180481    -0.14635344    -0.75870388
H     -1.57159535    -2.53057241    -0.97536892
H     -0.53666618    -2.53750520     0.47275082
H     -3.73373361    -1.29902706     2.09708962
H     -2.17862401    -1.84911360     2.76249351
      17
Molecule      15703 -1628.21701701   OCC1NCCC1=O
O      0.00637964     1.38577632    -0.24634537
C      0.03827732    -0.01547286    -0.12590303
C     -1.36972007    -0.55239156     0.20515314
N     -2.32722237    -0.07004274    -0.80489114
C     -2.50515689    -1.16676072    -1.78664951
C     -2.33711868    -2.47967383    -1.00453512
C     -1.40865890    -2.08711273     0.14936609
O     -0.79838002    -2.83027501     0.87277149
H     -0.77935698     1.56680469    -0.78321014
H      0.40922828    -0.49268546    -1.04947015
H      0.72904576    -0.27902682     0.67956914
H     -1.64315355    -0.19411545     1.20191823
H     -3.21720224     0.12954467    -0.36314195
H     -3.47276692    -1.07000632    -2.28259175
H     -1.73373255    -1.08249418    -2.56036508
H     -3.29043151    -2.80609571    -0.56900780
H     -1.92962293    -3.31922669    -1.57187775
      16
Molecule      15704 -1562.96858243   OCC1OCCC1=O
O     -0.06262442     1.40863870    -0.15364459
C      0.00612035     0.00110759    -0.12679897
C     -1.36357612    -0.59682687     0.22342724
O     -2.35610269    -0.13630607    -0.69179155
C     -2.56887215    -1.14286426    -1.69377193
C     -2.37853281    -2.47991257    -0.97578350
C     -1.37641403    -2.12353431     0.12326914
O     -0.70207498    -2.87546815     0.77510944
H     -0.83842832     1.62611643    -0.68550823
H      0.35385348    -0.40594899    -1.09131289
H      0.73391766    -0.28877623     0.63638311
H     -1.65103950    -0.26686304     1.22792326
H     -3.57189694    -0.99050809    -2.09700508
H     -1.84637243    -1.03182819    -2.51523287
H     -3.30675296    -2.80695437    -0.49249186
H     -2.01299080    -3.29696305    -1.60007809
      15
Molecule      15705 -1442.92351097   OCC1OCOC1=N
O      0.05208465     1.34427905    -0.24523635
C      0.02834349    -0.05963684    -0.11880222
C     -1.37612157    -0.54958443     0.24572957
O     -2.32664044    -0.14883909    -0.74938970
C     -2.57143329    -1.26795170    -1.56514872
O     -2.27415775    -2.42721348    -0.79259383
C     -1.49575228    -2.05714441     0.26730392
N     -0.95973150    -2.82626349     1.10739185
H     -0.65743571     1.57716372    -0.85573560
H      0.36618847    -0.56034329    -1.04145924
H      0.72063968    -0.33597075     0.68112513
H     -1.68258744    -0.10650962     1.19664586
H     -3.62773045    -1.28580225    -1.84849076
H     -1.93543034    -1.27000668    -2.46352195
H     -1.16375803    -3.80441649     0.89858156
      14
Molecule      15706 -1391.91514876   OCC1OCOC1=O
O      0.05996761     1.43605890     0.01535321
C      0.07402494     0.02791181     0.08379309
C     -1.33460703    -0.54849460    -0.00055955
O     -1.89954957    -0.24120434    -1.27232678
C     -2.69030858    -1.34344057    -1.63988975
O     -2.14653290    -2.48942608    -0.98776806
C     -1.37319992    -2.07212099     0.05210865
O     -0.83550792    -2.80875291     0.82221324
H     -0.33026600     1.67548373    -0.83269676
H      0.68902761    -0.41854622    -0.71198673
H      0.50933261    -0.25113271     1.04707867
H     -1.95188103    -0.13565317     0.81254000
H     -3.73559776    -1.22187264    -1.31795309
H     -2.63525248    -1.48690715    -2.72170574
      22
Molecule      15707 -2049.10079558   CC1CCCC1CO
C     -0.56766407     1.44144958    -0.06189732
C     -0.02049977     0.01500097     0.00911415
C      1.02273824    -0.32004937    -1.08360853
C      1.86877572    -1.49632638    -0.52208564
C      1.37300122    -1.72086582     0.93109340
C      0.66624713    -0.41002564     1.33122176
C      1.65072610     0.62472240     1.87813112
O      2.23058828     0.08806344     3.06170748
H      0.23245403     2.18697730     0.00000542
H     -1.09251209     1.60782143    -1.00883299
H     -1.27707588     1.64242628     0.74841496
H     -0.86771367    -0.67251854    -0.12068556
H      0.54164694    -0.56391851    -2.03554159
H      1.65590208     0.55420858    -1.27496235
H      1.75815518    -2.40350311    -1.12261284
H      2.93389127    -1.24648782    -0.53870873
H      0.64816100    -2.54184286     0.95703501
H      2.17625196    -1.97708401     1.62470333
H     -0.07507923    -0.58716737     2.11896775
H      2.42753820     0.85237831     1.12996145
H      1.12348215     1.56499474     2.09759916
H      2.86215687     0.72793980     3.40213831
      20
Molecule      15708 -1864.01311264   CC1CCOC1CO
C      0.16504922     1.60938203    -0.23120263
C     -0.03370550     0.10731201     0.00750196
C      0.67480225    -0.75550396    -1.06396438
C      2.07525042    -1.02355101    -0.45946428
O      2.02587242    -0.58710886     0.89871170
C      0.65649330    -0.42422518     1.27747216
C      0.64708856     0.42768257     2.53741031
O      1.34276222    -0.21730271     3.58879713
H      1.22642953     1.87703135    -0.21629366
H     -0.23927050     1.89533197    -1.20747485
H     -0.34419125     2.21313112     0.52602206
H     -1.10505307    -0.11580309     0.03600067
H      0.13756943    -1.69661034    -1.21208328
H      0.72957210    -0.25307930    -2.03319166
H      2.33543847    -2.08975237    -0.50571674
H      2.86990986    -0.46194761    -0.96214480
H      0.22821632    -1.40846094     1.53578847
H      1.08120696     1.41447358     2.32066303
H     -0.38246855     0.57658442     2.88082981
H      2.19866343    -0.46807107     3.22200666
      20
Molecule      15709 -1859.83640961   CC1COCC1CO
C     -0.49799312     1.44230486    -0.06472369
C      0.03998214     0.01274754     0.00528691
C      1.12926968    -0.29910790    -1.05074722
O      2.07845736    -1.17124639    -0.44325113
C      1.57094372    -1.59979113     0.81694476
C      0.71507836    -0.43486923     1.32610538
C      1.57966744     0.63374908     1.99269193
O      2.13813044     0.05368049     3.16531391
H      0.29930107     2.18324226     0.05328045
H     -0.97419477     1.62707671    -1.03363483
H     -1.24885551     1.62642738     0.71055872
H     -0.79987643    -0.67220500    -0.16277808
H      0.69787306    -0.76909634    -1.94561910
H      1.65433916     0.60995619    -1.37407515
H      0.96132499    -2.51131999     0.70566452
H      2.41780175    -1.82366402     1.46920219
H     -0.02427128    -0.77354306     2.05913887
H      2.36901587     0.96231827     1.29900420
H      0.96894021     1.51280648     2.24616201
H      2.74946334     0.68686008     3.55203499
      20
Molecule      15710 -1862.43743636   CC1OCCC1CO
C      0.23693107     1.56739021    -0.31513368
C      0.01031839     0.10198304     0.05566485
O      0.34517400    -0.70924199    -1.07959171
C      1.37621377    -1.63652665    -0.75014312
C      2.05880795    -1.07810386     0.49696362
C      0.86444453    -0.44694769     1.22781060
C      1.22591521     0.54916975     2.31840333
O      1.91630370    -0.16824424     3.33354328
H      1.29591867     1.77702992    -0.49541019
H     -0.30909221     1.79240344    -1.23539378
H     -0.12618831     2.24057663     0.46891844
H     -1.05755550    -0.04121188     0.27190606
H      0.94486670    -2.62969998    -0.54660447
H      2.04193478    -1.73038144    -1.61444217
H      2.56828858    -1.83732890     1.09240574
H      2.79231914    -0.30973056     0.22491826
H      0.29827317    -1.25369844     1.70978737
H      1.85509402     1.35316404     1.90735641
H      0.31186585     1.01773814     2.71872896
H      2.17540950     0.45498775     4.01842799
      18
Molecule      15711 -1679.69287378   CC1OCOC1CO
C     -0.42005035     1.49696802    -0.18084863
C      0.16042286     0.10055600    -0.05621861
O      1.39431653     0.02225148    -0.77352108
C      1.99848803    -1.15161251    -0.31158534
O      1.66740428    -1.28709816     1.06502506
C      0.57967338    -0.38776134     1.34607150
C      1.10256080     0.68272144     2.30405084
O      1.68040052     0.08389197     3.44562096
H      0.27487108     2.25286503     0.19179971
H     -0.63401365     1.71770545    -1.22974978
H     -1.35635665     1.57113331     0.38037458
H     -0.54757047    -0.63123958    -0.47983550
H      1.62469151    -2.03505486    -0.85850697
H      3.08327344    -1.06638881    -0.43263855
H     -0.21643188    -0.95948908     1.83653222
H      1.82617436     1.32153217     1.77339691
H      0.28209231     1.31726816     2.65584345
H      2.27992824    -0.59273982     3.10681362
      24
Molecule      15712 -2237.79289291   CCC1CCCC1C
C     -0.14428552     1.74640126    -0.27734009
C     -0.22874403     0.21946989    -0.16911979
C      0.70395558    -0.51435582    -1.13755710
C      2.21623002    -0.30496173    -0.87518567
C      2.93080663    -1.54591482    -1.48152356
C      1.79905177    -2.46573456    -2.00569936
C      0.54447460    -2.05584985    -1.20768523
C      0.48271459    -2.74625641     0.16250449
H      0.86125366     2.10924347    -0.04094865
H     -0.38787282     2.08496671    -1.29091015
H     -0.84215374     2.23226204     0.41193199
H      0.00086153    -0.08064762     0.86104916
H     -1.26348429    -0.09719889    -0.35677689
H      0.48849178    -0.13904379    -2.14931245
H      2.57743726     0.63196876    -1.30762013
H      2.40462901    -0.23983033     0.20282879
H      3.62483214    -1.27208537    -2.28098935
H      3.52643716    -2.05714391    -0.71929906
H      1.62817584    -2.27546842    -3.07153431
H      2.03748924    -3.52933724    -1.90595639
H     -0.36776484    -2.31465911    -1.75874860
H      1.36187222    -2.52126566     0.77644474
H     -0.40216400    -2.44338983     0.73015835
H      0.43992474    -3.83357525     0.03918399
      22
Molecule      15713 -2053.42057076   CCC1CCCC1O
C     -0.02312634     1.58548006     0.12694713
C      0.03027207     0.05466177     0.08926507
C     -1.34662912    -0.60226106    -0.04051417
C     -2.12058012    -0.28224624    -1.34151873
C     -3.11979264    -1.45726453    -1.54106839
C     -2.75345535    -2.50809300    -0.46001258
C     -1.33053157    -2.13941063    -0.01824073
O     -0.35709361    -2.56928461    -0.96976972
H      0.97740142     2.01222040     0.24944296
H     -0.44605856     1.99520814    -0.79607249
H     -0.64023475     1.94260828     0.95982998
H      0.65889950    -0.27910938    -0.74281574
H      0.51451732    -0.31240298     1.00380347
H     -1.96296716    -0.29042940     0.81561386
H     -2.62453500     0.68637338    -1.29274076
H     -1.41707590    -0.23775053    -2.17873305
H     -4.15891836    -1.13311671    -1.43671774
H     -3.02290491    -1.87824354    -2.54497073
H     -3.42711356    -2.43247930     0.40146833
H     -2.81782102    -3.54025065    -0.82192836
H     -1.08586540    -2.53393358     0.97961887
H     -0.42518414    -3.52533182    -1.05034917
      22
Molecule      15714 -2051.29707872   CCC1CCOC1C
C     -0.14809611     1.72015601     0.09235866
C     -0.02742274     0.19687267     0.21160356
C     -1.33876553    -0.54011433    -0.07500328
C     -1.86681142    -0.45097428    -1.51708682
C     -2.88229875    -1.59335014    -1.53629743
O     -2.35400898    -2.60704483    -0.68685336
C     -1.32625431    -2.07345425     0.16166148
C     -0.01369054    -2.79022096    -0.15263069
H      0.79923235     2.21040414     0.33702732
H     -0.42500249     2.02311043    -0.92252582
H     -0.91122139     2.11139820     0.77459600
H      0.75360058    -0.16035833    -0.47008552
H      0.31164471    -0.05647733     1.22456132
H     -2.11189042    -0.12095043     0.58444306
H     -2.31592965     0.51540014    -1.75825053
H     -1.05859286    -0.63740210    -2.23441984
H     -3.85848169    -1.25133704    -1.15690464
H     -3.04227878    -2.02207276    -2.53159498
H     -1.60327593    -2.29386319     1.20190184
H      0.34069491    -2.55704539    -1.16185900
H      0.77070821    -2.52249247     0.56243372
H     -0.17342528    -3.87050465    -0.09597123
      22
Molecule      15715 -2047.84954170   CCC1COCC1C
C     -0.11858232     1.61324913     0.05279665
C     -0.11599345     0.08009214     0.03589221
C      0.71743508    -0.52594936     1.17367159
C      0.11813492    -0.21866321     2.57706498
O      0.15548841    -1.42163743     3.33030304
C     -0.02903885    -2.47086895     2.39904877
C      0.83693014    -2.08827032     1.18954559
C      0.47899228    -2.83731697    -0.09326844
H      0.89966449     2.00858566    -0.03619467
H     -0.70640311     2.01693856    -0.77733498
H     -0.54538458     2.00777742     0.98100860
H     -1.14971580    -0.28585042     0.09676487
H      0.27445792    -0.26256902    -0.92904130
H      1.72467701    -0.09957749     1.10694675
H      0.66985028     0.54073608     3.13746672
H     -0.92434779     0.12778636     2.47219103
H      0.26876687    -3.40764663     2.87815985
H     -1.09097466    -2.55650298     2.10362862
H      1.87306063    -2.33257821     1.44990507
H     -0.55648103    -2.65644208    -0.39846338
H      1.12852233    -2.54889650    -0.92563212
H      0.59573880    -3.91691555     0.05145408
      20
Molecule      15716 -1862.83904242   CCC1COCC1O
C     -0.05945987     1.59488085     0.07197785
C      0.00894524     0.06473091     0.12982118
C     -1.35079963    -0.60824713    -0.06598678
C     -2.01547090    -0.39605697    -1.43468045
O     -2.97951802    -1.43940729    -1.57324556
C     -2.68436436    -2.48700464    -0.65564647
C     -1.34453915    -2.14429793     0.00800545
O     -0.23218647    -2.60990794    -0.74757659
H      0.92433427     2.03826216     0.25395933
H     -0.40272210     1.94705568    -0.90651824
H     -0.74786646     1.99263413     0.82646540
H      0.70322543    -0.31113481    -0.62775887
H      0.41901410    -0.24413826     1.09947927
H     -2.04466441    -0.25398737     0.70867104
H     -2.53610439     0.56254258    -1.52110549
H     -1.26696793    -0.45991169    -2.23854546
H     -3.48641454    -2.56150623     0.09407191
H     -2.63477754    -3.44515267    -1.19154169
H     -1.29410122    -2.51370659     1.04235902
H     -0.31077198    -3.56391844    -0.84178796
      22
Molecule      15717 -2051.87187739   CCC1OCCC1C
C      0.06722235     1.64674046     0.09312205
C      0.08407384     0.12188276    -0.05310664
C      0.68069615    -0.57803042     1.16038982
O     -0.15208964    -0.34046688     2.29304207
C      0.27665312    -1.21880616     3.32618993
C      0.94877859    -2.43374822     2.63114600
C      0.82089703    -2.11675874     1.11969355
C     -0.37886846    -2.82652492     0.48204930
H      1.08186620     2.04438772     0.20820556
H     -0.38010851     2.12287694    -0.78471825
H     -0.50868788     1.94015062     0.97456167
H     -0.93564971    -0.24473503    -0.21038540
H      0.66735716    -0.16487816    -0.93732714
H      1.68396699    -0.15040361     1.35157618
H      0.98706097    -0.70607979     3.99202857
H     -0.60234511    -1.48978919     3.91883811
H      1.99780979    -2.51517008     2.92864585
H      0.46328905    -3.37833803     2.88986044
H      1.73360596    -2.39952894     0.58470882
H     -1.31406940    -2.52490177     0.96496462
H     -0.46337496    -2.60458546    -0.58602351
H     -0.28107944    -3.91179863     0.58799262
      20
Molecule      15718 -1865.88183583   CCC1OCCC1O
C     -0.00959364     1.54702013     0.01426757
C      0.04492558     0.01800229     0.07088117
C      0.65183504    -0.59010878    -1.18930258
O      1.99287264    -0.11143492    -1.37416601
C      2.86206919    -1.18745014    -1.71495966
C      1.94749131    -2.34004495    -2.14253386
C      0.74193984    -2.12529537    -1.21650853
O      1.00048689    -2.59297469     0.10133204
H      0.99333013     1.96157721    -0.11626685
H     -0.62692641     1.89377090    -0.82264006
H     -0.43482355     1.95895985     0.93461298
H      0.63073915    -0.31382249     0.93211924
H     -0.96501550    -0.39227034     0.19817526
H      0.05394320    -0.27545873    -2.06151647
H      3.54058463    -0.85667282    -2.50837301
H      3.46407400    -1.47466088    -0.84147007
H      1.64147352    -2.22837134    -3.18842640
H      2.40376179    -3.32732167    -2.02377148
H     -0.18355433    -2.56649278    -1.61167283
H      1.13781234    -3.54408240     0.05646850
      20
Molecule      15719 -1867.37907343   CCC1OCOC1C
C     -0.16988267     1.59384201     0.15245327
C     -0.24517592     0.06454543     0.15664613
C      0.79330204    -0.56514685     1.08559322
O      0.61028653    -0.07339187     2.42217702
C      0.23198074    -1.16206097     3.24564972
O     -0.16912320    -2.20632154     2.40359869
C      0.69634957    -2.09937864     1.27333932
C      0.15140022    -2.93348518     0.13023865
H      0.80618752     1.94046988    -0.20588281
H     -0.93666870     2.02440322    -0.49839821
H     -0.31361344     1.98614022     1.16220520
H     -1.24336846    -0.26027647     0.47297211
H     -0.08869256    -0.31809683    -0.85971008
H      1.80175066    -0.28305817     0.75342212
H      1.09176115    -1.46672923     3.87026496
H     -0.61028182    -0.87661397     3.88512277
H      1.69643678    -2.47249664     1.55369368
H     -0.85826847    -2.62021759    -0.14427253
H      0.79779574    -2.84662486    -0.74847021
H      0.11570160    -3.98617558     0.42305297
      22
Molecule      15720 -2048.07168005   COC1CCCC1C
C     -0.64495622     1.08928010     0.09852602
O     -0.27570643    -0.26583560     0.15601499
C      0.80330330    -0.54447937     1.04200243
C      0.33513300    -0.63766830     2.51045093
C     -0.09793348    -2.11859781     2.72428599
C      0.23645331    -2.84766235     1.40104505
C      1.30628508    -1.96555890     0.73069474
C      1.56526291    -2.25484915    -0.74548753
H      0.19718529     1.72677880    -0.21548110
H     -1.44651622     1.17657083    -0.63973753
H     -1.01738288     1.47001739     1.06179008
H      1.58848383     0.21468738     0.90192464
H      1.16156890    -0.37228225     3.17792682
H     -0.47157861     0.07129679     2.71434369
H      0.45568453    -2.55800817     3.55982273
H     -1.15848180    -2.20294788     2.97465473
H      0.57632414    -3.87571996     1.55675474
H     -0.64659661    -2.88790597     0.75462736
H      2.24584784    -2.08470765     1.28953396
H      0.65996851    -2.08857504    -1.33399749
H      2.35085445    -1.60538773    -1.14735232
H      1.88642322    -3.29182926    -0.88904002
      20
Molecule      15721 -1858.77842865   COC1CCCC1O
C      0.08288076     1.43698021    -0.06111457
O     -0.22774316     0.06840614    -0.16947531
C      0.52837402    -0.61275707    -1.13800855
C      2.01780065    -0.84709090    -0.79651931
C      2.42036978    -2.09961313    -1.62336110
C      1.09591452    -2.65663904    -2.21946932
C     -0.01217805    -2.03008221    -1.36216120
O     -0.10822083    -2.65427938    -0.08830271
H      1.10686674     1.60772770     0.30277623
H     -0.02939372     1.95873004    -1.02594814
H     -0.61807882     1.87164495     0.65593253
H      0.45629449    -0.08047364    -2.10389613
H      2.64218013     0.02111513    -1.02083419
H      2.08913713    -1.04643064     0.27585291
H      3.13375335    -1.85616531    -2.41510805
H      2.90276195    -2.84126245    -0.98265352
H      0.97369692    -2.34352427    -3.26284669
H      1.04705018    -3.75024095    -2.20893876
H     -0.98970234    -2.01664200    -1.86435330
H     -0.34781915    -3.57463953    -0.23306552
      20
Molecule      15722 -1860.00960222   COC1CCOC1C
C      0.22989357     1.28026648     0.27598803
O      0.05199605    -0.09851688     0.05383073
C      0.55896362    -0.55870471    -1.18664565
C      2.07322273    -0.81946826    -1.13034159
C      2.12135657    -2.18262650    -0.43132723
O      0.94264842    -2.87614988    -0.83365436
C      0.02157802    -1.97514393    -1.46079790
C     -1.38895958    -2.25882715    -0.96948174
H      1.29046960     1.56838203     0.32822277
H     -0.24884217     1.88188135    -0.51280590
H     -0.24049393     1.51599289     1.23374623
H      0.27468939     0.13860917    -1.98827643
H      2.47420308    -0.88683614    -2.14728289
H      2.62487781    -0.04057975    -0.59918807
H      2.99805448    -2.77708232    -0.71096223
H      2.12375676    -2.05927922     0.66069739
H      0.06508719    -2.13630619    -2.55072441
H     -1.46913953    -2.05766144     0.09955516
H     -2.11364217    -1.63172218    -1.49912172
H     -1.63903136    -3.30663923    -1.15606439
      20
Molecule      15723 -1857.57361046   COC1COCC1C
C      0.29149509     1.17947807     0.41786778
O      0.17777546    -0.19528679     0.13697988
C      0.54039973    -0.55268172    -1.18686826
C      2.06386622    -0.68404002    -1.36280294
O      2.40603905    -2.04210162    -1.09221681
C      1.22403454    -2.78313177    -0.80462350
C      0.07196588    -1.99713549    -1.44176475
C     -1.32224499    -2.34260878    -0.92843298
H      1.32769850     1.54204523     0.34366483
H     -0.33157526     1.78343894    -0.26077339
H     -0.05473252     1.32968149     1.44337288
H      0.10477840     0.16481737    -1.89807572
H      2.36727946    -0.43183579    -2.38877537
H      2.60562987    -0.02158455    -0.67656991
H      1.34140285    -3.79005286    -1.21818743
H      1.07488312    -2.86894679     0.28271132
H      0.11668906    -2.15580451    -2.52685712
H     -1.40165448    -2.14289471     0.14203967
H     -2.08863197    -1.75032590    -1.43870663
H     -1.54877372    -3.39939673    -1.10398651
      18
Molecule      15724 -1671.46308709   COC1COCC1O
C     -0.53857898     1.08311633    -0.07195328
O      0.38975805     0.03156818     0.14880314
C      0.91037273    -0.53769977    -1.04163588
C      2.31091368    -1.11507491    -0.75880733
O      2.35571044    -2.39141921    -1.37566482
C      1.06571514    -2.95383694    -1.20780285
C      0.08106274    -1.79871646    -1.48333945
O     -1.14796381    -1.91111880    -0.80676010
H     -0.07327839     1.90728119    -0.63128698
H     -1.42404366     0.73593331    -0.61794385
H     -0.84202899     1.45004365     0.91156803
H      0.93359243     0.22008313    -1.83295319
H      3.12833889    -0.51515408    -1.16450264
H      2.43161661    -1.18901923     0.33336779
H      0.96867535    -3.79659401    -1.89540184
H      0.91110833    -3.31796563    -0.17767814
H     -0.14617119    -1.74676025    -2.55169175
H     -0.98609593    -1.56983454     0.08359895
      20
Molecule      15725 -1867.24290387   COC1OCCC1C
C      0.52613001     1.24808169     0.26554191
O      0.54764997    -0.16054507     0.14165613
C      0.44145397    -0.61115127    -1.18598800
O      1.54250565    -0.21482729    -1.97285409
C      2.55802699    -1.23255583    -1.93884807
C      1.98746905    -2.39480138    -1.11151385
C      0.46936167    -2.14479535    -1.18406723
C     -0.36536227    -2.82219264    -0.10182577
H      1.36550713     1.71119565    -0.26617192
H     -0.41185722     1.66950806    -0.12834786
H      0.59760146     1.47878456     1.33086982
H     -0.45173831    -0.17158145    -1.65506042
H      2.76881057    -1.52963545    -2.97363577
H      3.47782300    -0.81812942    -1.51173922
H      2.27982269    -3.37122227    -1.50507021
H      2.31990801    -2.33199520    -0.07107095
H      0.11089382    -2.45806971    -2.17293047
H     -0.04577085    -2.50156498     0.89216697
H     -1.42714600    -2.57640876    -0.20856501
H     -0.26853981    -3.91088548    -0.16452436
      18
Molecule      15726 -1681.57853973   COC1OCCC1O
C      0.37405396     1.09079077     0.35908189
O      0.42322453    -0.29716938     0.08215285
C      0.46974223    -0.60950745    -1.29433074
O      1.66860684    -0.21605865    -1.90020735
C      2.62000398    -1.30338492    -1.87673672
C      1.92454047    -2.47986368    -1.18462158
C      0.43058430    -2.14614785    -1.37780432
O     -0.45433075    -2.74420592    -0.46819904
H      1.26139832     1.60308346    -0.02976348
H     -0.52240393     1.55196931    -0.08104101
H      0.33577204     1.20259429     1.44472096
H     -0.34756760    -0.09413329    -1.81712539
H      2.88668137    -1.53473698    -2.91476983
H      3.52646703    -0.97390845    -1.35895900
H      2.20165230    -3.44744211    -1.60664765
H      2.14165181    -2.49321425    -0.11278099
H      0.10635226    -2.43458160    -2.38357130
H     -0.41151992    -2.20156268     0.33049108
      20
Molecule      15727 -1864.76424147   OCC1CCCC1O
O     -0.15027038     1.45054356     0.15445967
C      0.03205185     0.04015563     0.07810628
C     -1.34745335    -0.59482755     0.00031452
C     -2.16136289    -0.21781771    -1.26490545
C     -3.02873548    -1.46393199    -1.60565817
C     -2.75722973    -2.47618448    -0.46985617
C     -1.34131531    -2.13058527     0.00820766
O     -0.35115406    -2.56212533    -0.92672943
H      0.71536109     1.86523839     0.10104025
H      0.61594018    -0.24272976    -0.80788881
H      0.56989081    -0.33682036     0.96362461
H     -1.90485594    -0.27477990     0.88985494
H     -2.76497235     0.67497094    -1.08956670
H     -1.48458831     0.01939977    -2.09065360
H     -4.09219699    -1.22548230    -1.69099818
H     -2.71980251    -1.88769246    -2.56477217
H     -3.45886410    -2.33058202     0.36037643
H     -2.84772949    -3.52156608    -0.78624331
H     -1.12185304    -2.53766041     1.00658551
H     -0.42941957    -3.51638292    -1.02077550
      18
Molecule      15728 -1674.07603652   OCC1COCC1O
O     -0.21718326     1.47626911     0.05644579
C     -0.00486500     0.07134930     0.14442703
C     -1.35562737    -0.59582946    -0.05435652
C     -1.99409049    -0.36671279    -1.43068566
O     -2.95376158    -1.41250957    -1.59299446
C     -2.66783353    -2.47093318    -0.68762749
C     -1.34702640    -2.12900305     0.01712134
O     -0.20935323    -2.58948314    -0.70551473
H      0.64025693     1.91024573     0.08431381
H      0.69611666    -0.28013566    -0.62320174
H      0.40947495    -0.20843793     1.12621304
H     -2.04166673    -0.22661151     0.71742948
H     -2.50856511     0.59367391    -1.51024632
H     -1.23213282    -0.42236931    -2.22187927
H     -3.48684453    -2.56789775     0.04073863
H     -2.59075252    -3.42073409    -1.23562281
H     -1.32704415    -2.50435986     1.05005928
H     -0.28120519    -3.54364004    -0.80434987
      18
Molecule      15729 -1678.25838713   OCC1OCCC1O
O     -0.10170521     1.45139503     0.01812436
C      0.02659093     0.04110850    -0.00987853
C     -1.34125163    -0.61600543     0.14830794
O     -2.19699737    -0.12875789    -0.90412739
C     -2.76674136    -1.22581529    -1.61433569
C     -2.72439524    -2.39685594    -0.63077902
C     -1.37782453    -2.15182795     0.06960893
O     -0.28216294    -2.59583609    -0.72301094
H     -0.77178639     1.66350911    -0.64270138
H      0.49321657    -0.30840249    -0.93903523
H      0.67936749    -0.23957368     0.82326212
H     -1.77626992    -0.28810341     1.10264194
H     -3.77813761    -0.94718950    -1.92452441
H     -2.17471225    -1.45398954    -2.51185130
H     -3.54385903    -2.32305703     0.09222935
H     -2.77502200    -3.37789909    -1.11203593
H     -1.33446074    -2.59706677     1.07216873
H     -0.33053058    -3.55459879    -0.78634356
      16
Molecule      15730 -1638.18186738   O=C(CC#C)C1CC1
O     -0.10991037    -0.13106783    -0.08197875
C     -0.07286749     1.07586876    -0.03096545
C      1.24537899     1.86752830     0.01905846
C      2.44882037     1.05593825     0.00044265
C      3.44876455     0.39177700    -0.01463031
C     -1.30530637     1.91518111    -0.01170121
C     -2.50700295     1.40144634    -0.79386520
C     -2.52635232     1.33894181     0.69307364
H      1.23720582     2.57285715    -0.82436693
H      1.21493856     2.49985199     0.91803395
H      4.32762974    -0.20377514    -0.02843871
H     -1.16147518     2.98898446     0.03527347
H     -3.11808654     2.14054868    -1.29874023
H     -2.34947784     0.47330075    -1.33084800
H     -2.38176793     0.36883311     1.15416732
H     -3.15119060     2.03366926     1.24218623
      15
Molecule      15731 -1512.85755876   O=C(CC#C)C1CN1
O     -0.06527035     0.10964823    -0.70792082
C      0.00733627     1.22643416    -0.25006021
C      1.30233071     1.82933826     0.30678818
C      2.48572642     1.00753953     0.12960971
C      3.46921014     0.33482910    -0.01507476
C     -1.19160884     2.12090178    -0.18429873
C     -2.00870584     2.22028639    -1.43899552
N     -2.51188178     1.48445257    -0.28967427
H      1.43648384     2.81843151    -0.15375901
H      1.12700259     2.03517247     1.37306036
H      4.33442299    -0.26675988    -0.14552637
H     -1.13416284     2.98024461     0.47772597
H     -2.51541136     3.15589929    -1.65699172
H     -1.65059943     1.66294314    -2.30011299
H     -2.34381875     0.48902095    -0.44345961
      14
Molecule      15732 -1444.47032181   O=C(CC#C)C1CO1
O     -0.18633882    -0.75618322    -0.17693655
C     -0.11689169     0.44726474    -0.18173734
C      0.70102173     1.23013480     0.86098085
C      1.98576549     1.61955112     0.29441571
C      3.04171705     1.91142262    -0.19820712
C     -0.83359703     1.24485648    -1.23607403
C     -1.84945956     2.24637534    -0.84752354
O     -0.57249624     2.64295255    -1.32265814
H      0.15485009     2.12373742     1.18300237
H      0.83921549     0.57136813     1.72340056
H      3.97603642     2.18191473    -0.62405464
H     -0.96226683     0.71955138    -2.18068322
H     -2.68624079     2.42458860    -1.52029678
H     -2.04532329     2.44180011     0.20585384
      15
Molecule      15733 -1517.14721349   O=C(CC#C)N1CC1
O     -0.60100258    -0.06652328     1.16697869
C     -0.22613111     1.04008953     0.86191457
C      1.24062639     1.48797936     1.00341402
C      1.96138622     1.36043408    -0.25795952
C      2.54131378     1.24492593    -1.30460603
N     -1.08478631     2.04620969     0.44297788
C     -1.05783383     2.72882439    -0.84002113
C     -2.19403037     1.82567547    -0.45163210
H      1.27507804     2.52499108     1.35480489
H      1.69713220     0.84981051     1.76552994
H      3.06881274     1.13806024    -2.22002927
H     -1.18599263     3.80722341    -0.80442272
H     -0.35566096     2.36901838    -1.58568874
H     -2.25719459     0.84941983    -0.92423634
H     -3.14279087     2.25718893    -0.14670997
      15
Molecule      15734 -1555.44788144   O=C(CC#N)C1CC1
O     -0.07105287    -0.11329852    -0.07629155
C     -0.06522077     1.09305678    -0.02677926
C      1.24502323     1.90267706     0.02558977
C      2.44822952     1.08152537     0.00975418
N      3.41574834     0.45197066    -0.00169759
C     -1.30356049     1.91529769    -0.01130910
C     -2.49866122     1.38329980    -0.79510707
C     -2.52077316     1.32211621     0.69015488
H      1.26100971     2.59932358    -0.82214446
H      1.23529085     2.52792245     0.92735929
H     -1.17370394     2.99078156     0.03489303
H     -3.11454511     2.11633216    -1.30265955
H     -2.32753872     0.45779402    -1.33231788
H     -2.36453359     0.35535429     1.15427139
H     -3.15240400     2.01162320     1.23776955
      14
Molecule      15735 -1429.52743882   O=C(CC#N)C1CN1
O     -0.06055441     0.10517087    -0.62968625
C     -0.00439364     1.23666583    -0.21084559
C      1.29082353     1.85676448     0.33453749
C      2.46488987     1.01036887     0.16894916
N      3.40911140     0.35841492     0.04387755
C     -1.19814604     2.13287025    -0.17884877
C     -2.00767764     2.19414726    -1.44358798
N     -2.51963265     1.49909395    -0.27514209
H      1.45652591     2.82569010    -0.15279554
H      1.14200836     2.07890852     1.39935540
H     -1.14149588     3.01269669     0.45577774
H     -2.50561099     3.12656185    -1.69239267
H     -1.64550754     1.60931034    -2.28442005
H     -2.36296065     0.49716550    -0.39256739
      13
Molecule      15736 -1361.18726508   O=C(CC#N)C1CO1
O      0.07718655    -0.59114116    -0.98595709
C     -0.01071707     0.52999977    -0.55842816
C      0.67014257     0.95043003     0.76383695
C      1.87137711     1.73765738     0.50364737
N      2.83035968     2.34309060     0.28364933
C     -0.78911351     1.58531754    -1.28826527
C     -1.91365674     2.27544408    -0.61972793
O     -0.67159499     2.92875289    -0.82860167
H     -0.01034460     1.54572423     1.38070025
H      0.93613544     0.03626593     1.30010376
H     -0.83302353     1.44326193    -2.36616193
H     -2.74355149     2.62114622    -1.23263507
H     -2.16064174     2.04150866     0.41483111
      14
Molecule      15737 -1434.53057182   O=C(CC#N)N1CC1
O     -0.61201119    -0.09934299     1.13659421
C     -0.21620366     0.98922049     0.79781182
C      1.28001759     1.36824886     0.87892612
C      1.88594697     1.52903437    -0.43879495
N      2.34465993     1.65264655    -1.49260323
N     -1.04327093     2.03372822     0.43439703
C     -1.10900144     2.71924869    -0.84880697
C     -2.24680310     1.87811422    -0.34582756
H      1.39017940     2.30291372     1.43830049
H      1.78865178     0.56924525     1.42259096
H     -1.17257062     3.80229741    -0.79895897
H     -0.50857839     2.32700637    -1.66350705
H     -2.41016538     0.90874951    -0.80805376
H     -3.13376415     2.35949726     0.05459078
      16
Molecule      15738 -1569.84483119   N=C(NC=O)C1CC1
N      0.44124339     1.33051493    -1.55060101
C      0.04854731     0.52588212    -0.64013252
N     -1.35150753     0.44135367    -0.51157340
C     -2.16247814    -0.28668229     0.32358357
O     -1.82929448    -1.06525757     1.18750139
C      0.87753567    -0.30833813     0.27394462
C      2.18822427    -0.87990183    -0.23888487
C      2.21190765     0.23424160     0.75632337
H      1.45751550     1.36055258    -1.60886608
H     -1.81904681     1.04468942    -1.17585285
H     -3.22497266    -0.06670871     0.10306276
H      0.31562901    -0.91541715     0.96698420
H      2.44754082    -1.88036565     0.08756447
H      2.45712107    -0.65848634    -1.26629605
H      2.49716679     1.22370345     0.41501419
H      2.48782322     0.01596047     1.78149479
      15
Molecule      15739 -1436.61390326   N=C(NC=O)C1CN1
N      0.01328194     1.22343919     0.63693364
C     -0.01946007     0.03941639     0.17751610
N     -1.20824707    -0.53560361    -0.29709617
C     -2.45926853     0.03913024    -0.47372586
O     -2.77404897     1.17499237    -0.24953328
C      1.12699332    -0.92964929     0.06284900
C      2.25279823    -0.89961830     1.02039004
N      1.27405063    -2.00035699     1.08097339
H      0.97077975     1.46256605     0.89333180
H     -1.14617930    -1.51008416    -0.55252899
H     -3.16287233    -0.72179373    -0.87201837
H      1.31672841    -1.28522006    -0.94913449
H      3.24523081    -1.18489054     0.68542978
H      2.23573155    -0.15368261     1.81012664
H      0.62865138    -1.82078787     1.84855720
      14
Molecule      15740 -1382.00049915   N=C(NC=O)C1CO1
N      0.32690448     0.76871747     1.94967437
C     -0.00554877     0.20698428     0.85960704
N     -1.37575738     0.12189493     0.57334925
C     -1.99562221    -0.32382248    -0.56612032
O     -1.44817579    -0.76406379    -1.55073892
C      0.95552497    -0.37860794    -0.13554132
C      1.85799092     0.51195672    -0.88304898
O      2.32267339    -0.23988100     0.23983010
H      1.34388297     0.73375894     2.03863665
H     -1.95695357     0.49811235     1.31108101
H     -3.09476051    -0.23391124    -0.47663728
H      0.68012934    -1.32773406    -0.58210793
H      2.23539716     0.19386242    -1.85243442
H      1.79181198     1.58666263    -0.72471425
      15
Molecule      15741 -1444.81168696   N=C(NC=O)N1CC1
N      0.45439241     1.49881463     1.00290347
C      0.10267001     0.34341738     0.58948197
N     -1.28298697     0.11223737     0.51803584
C     -2.00948630    -1.00978323     0.19909885
O     -1.58926806    -2.07638001    -0.17933269
N      0.91611110    -0.74271900     0.29421384
C      1.05163293    -1.31769238    -1.03286741
C      2.18169920    -0.57224002    -0.39735798
H      1.46859175     1.57702620     1.03341812
H     -1.80536291     0.92053424     0.82604435
H     -3.09057424    -0.80456665     0.32967399
H      1.04465616    -2.40075478    -1.06964224
H      0.53198685    -0.82715036    -1.85137999
H      2.41453613     0.41597866    -0.78923560
H      3.02306753    -1.10969726     0.02937397
      15
Molecule      15742 -1501.01645508   N=C(OC=O)C1CC1
N     -0.07331867     1.47133439     0.03029646
C      0.03070695     0.21038187     0.03711776
O     -1.08938687    -0.58567756     0.17208627
C     -2.33785864    -0.03623223    -0.00017208
O     -3.31498886    -0.68497292     0.20645900
C      1.23279989    -0.65690993    -0.05903920
C      2.40777891    -0.22185292    -0.91647749
C      2.53695026    -0.20408249     0.57186771
H      0.83281965     1.92148390    -0.08230019
H     -2.29764398     1.00378423    -0.34467916
H      1.00750275    -1.71502635    -0.02654028
H      2.91998702    -0.99430062    -1.47798569
H      2.31342272     0.72449170    -1.43836004
H      2.52926592     0.75476972     1.07918960
H      3.14072185    -0.96328619     1.05488253
      14
Molecule      15743 -1376.73255716   N=C(OC=O)C1CN1
N     -0.04791629     1.40245301    -0.48604085
C      0.10404884     0.24546190    -0.00100519
O     -0.97827148    -0.49240076     0.43699556
C     -2.25897868    -0.07305647     0.14968447
O     -3.19382708    -0.67342192     0.57546589
C      1.36660114    -0.50871645     0.20115860
C      1.54892566    -1.33927844     1.43174392
N      1.39149338    -1.97976656     0.12973131
H      0.84644903     1.79710737    -0.76997169
H     -2.27492634     0.81906492    -0.48618812
H      2.23308756    -0.02082622    -0.23583933
H      2.54220774    -1.40556885     1.86540166
H      0.72444152    -1.37676057     2.13649296
H      0.43737730    -2.32182071     0.03673502
      13
Molecule      15744 -1311.58954416   N=C(OC=O)C1CO1
N     -0.08799858     1.47069239     0.35609669
C      0.00704962     0.22425098     0.19646997
O     -1.05514549    -0.57153419    -0.15557246
C     -2.33559864    -0.06882475    -0.05358297
O     -3.26330791    -0.70569890    -0.43814476
C      1.24039413    -0.61369503     0.31970645
C      2.37324940    -0.38876660    -0.59745755
O      2.39771736     0.09057830     0.74643897
H      0.82147631     1.83803027     0.64050054
H     -2.35986628     0.92352232     0.41228244
H      1.09527747    -1.60454182     0.74567238
H      3.05129766    -1.21112874    -0.81550266
H      2.28654568     0.37816701    -1.36428742
      16
Molecule      15745 -1576.24103520   N=CNC(=O)C1CC1
N      1.05040353    -0.00208955     0.10064221
C     -0.11198625     0.50324335     0.01288440
N     -1.23065968    -0.28282770     0.23542205
C     -2.53075329     0.18945003     0.15912492
O     -2.78345034     1.34826127    -0.11348742
C     -3.58016854    -0.83143886     0.43626754
C     -4.84551929    -0.34367541     1.12250978
C     -4.88757029    -0.69373417    -0.32643175
H      1.75703029     0.70551123    -0.09131883
H     -0.37770307     1.53392188    -0.22854459
H     -1.05373097    -1.25052865     0.46393317
H     -3.24092133    -1.83513464     0.66893356
H     -5.30578976    -1.01307990     1.83975685
H     -4.86130677     0.70816793     1.38199782
H     -4.93140371     0.12406572    -1.03583006
H     -5.37761066    -1.61040006    -0.63298360
      15
Molecule      15746 -1451.00144036   N=CNC(=O)C1CN1
N      1.08676032     0.13697422    -0.08385657
C     -0.11094481     0.55456094    -0.03879855
N     -1.15033052    -0.34460346     0.15390082
C     -2.47751708     0.01957201     0.23015120
O     -2.85432877     1.17297984     0.12256448
C     -3.43163306    -1.11214383     0.45317808
C     -4.50651534    -0.87534783     1.46722675
N     -4.82330936    -0.88293367     0.04475039
H      1.72762537     0.91417244    -0.23210230
H     -0.46840617     1.58104868    -0.13621946
H     -0.88519561    -1.31507248     0.24938479
H     -3.05754230    -2.12002639     0.29364126
H     -4.88340575    -1.72065700     2.03526432
H     -4.48179222     0.07652899     1.98939808
H     -4.87740418     0.08349101    -0.27953892
      14
Molecule      15747 -1381.88315488   N=CNC(=O)C1CO1
N      1.10762538     0.21644839    -0.30428956
C     -0.07801951     0.57398723    -0.02649825
N     -1.08401743    -0.37801682     0.06467867
C     -2.39953072    -0.07722977     0.35785084
O     -2.79815008     1.05099814     0.54861140
C     -3.29938839    -1.28636124     0.44032656
C     -4.47635568    -1.22090187     1.32543986
O     -4.61025197    -1.09736927    -0.08220112
H      1.72402529     1.02642823    -0.33444316
H     -0.44885588     1.58272296     0.16327019
H     -0.80448698    -1.33313201    -0.11076584
H     -2.85423349    -2.25702304     0.21966172
H     -4.85889095    -2.14277945     1.76026498
H     -4.64204571    -0.30395450     1.88577166
      15
Molecule      15748 -1452.46479244   N=CNC(=O)N1CC1
N      0.42439209     1.18926836    -0.84246245
C     -0.33905695     0.64761464     0.01644990
N     -1.45624699    -0.05954228    -0.39041996
C     -2.31592244    -0.69859588     0.48436914
O     -2.16361380    -0.71505888     1.68623725
N     -3.34385244    -1.37249616    -0.19846313
C     -4.62542978    -1.52902685     0.45853728
C     -4.49499990    -0.63560771    -0.73079666
H      1.19331058     1.66711062    -0.37668329
H     -0.23696144     0.65879193     1.10354153
H     -1.60572924    -0.15022158    -1.38517153
H     -5.08403413    -2.50710095     0.35193000
H     -4.73082936    -1.06573616     1.43489818
H     -4.52765895     0.43719024    -0.55827786
H     -4.84674560    -0.95772998    -1.70644162
      15
Molecule      15749 -1506.24800152   N=COC(=O)C1CC1
N     -0.17661228     1.27124096     0.36399047
C     -0.03507488     0.05315804     0.08382407
O     -1.15769531    -0.73589859     0.07047703
C     -1.00483851    -2.06934156    -0.23569118
O      0.05488672    -2.58085068    -0.49218366
C     -2.31389443    -2.75193398    -0.20139275
C     -2.52221509    -3.89445327    -1.18581877
C     -2.32311295    -4.20365056     0.25716901
H      0.72956869     1.73667876     0.33835134
H      0.87385965    -0.49714543    -0.15942633
H     -3.15924240    -2.12560372     0.04945727
H     -3.51304411    -3.98942123    -1.61388466
H     -1.69903199    -4.09457709    -1.86133154
H     -1.36543393    -4.61264771     0.55645046
H     -3.17286804    -4.51767826     0.85156325
      14
Molecule      15750 -1380.02509934   N=COC(=O)C1CN1
N     -0.04830540     1.25880123     0.50564474
C      0.01262315     0.06692398     0.11311427
O     -1.14521117    -0.67629695     0.14670071
C     -1.09334750    -1.96787482    -0.29896359
O     -0.10006528    -2.50677956    -0.71857030
C     -2.42713981    -2.61034469    -0.18759563
C     -2.86732251    -3.41738874    -1.37223879
N     -2.45576702    -4.08002745    -0.14409009
H      0.87018109     1.69416588     0.43304563
H      0.86677123    -0.49566666    -0.26324616
H     -3.15748455    -2.09249832     0.42245389
H     -3.92874738    -3.46168625    -1.59600548
H     -2.20033992    -3.43937841    -2.22903330
H     -1.49670423    -4.41005190    -0.25011115
      13
Molecule      15751 -1311.41321400   N=COC(=O)C1CO1
N     -0.08562808     1.06702161    -0.74075394
C     -0.03004396    -0.04836878    -0.16558897
O     -0.99073965    -0.98030667    -0.48435606
C     -0.99377009    -2.15970672     0.20464293
O     -0.24446386    -2.43452606     1.10227144
C     -2.07530816    -3.07188356    -0.28410638
C     -3.37594965    -2.54083139    -0.74232355
O     -2.41337353    -3.02168105    -1.66577013
H      0.68317148     1.65712471    -0.42562349
H      0.68497494    -0.41270404     0.57190270
H     -2.01886179    -4.06188915     0.16116180
H     -4.25979142    -3.16240835    -0.61012429
H     -3.53427156    -1.46536788    -0.75154841
      14
Molecule      15752 -1381.37236217   N=COC(=O)N1CC1
N     -0.30378229     1.26141145     0.06461972
C     -0.14039759     0.01767368    -0.02375915
O     -1.21121697    -0.79157332     0.25932919
C     -1.03508132    -2.14618160     0.10294552
O     -0.02959385    -2.66852844    -0.30213517
N     -2.16227318    -2.79760343     0.54934271
C     -3.49946089    -2.59294599     0.02437528
C     -2.77040266    -3.88951578    -0.17759762
H      0.56704370     1.73826478    -0.16441267
H      0.75212092    -0.54485573    -0.29902863
H     -4.28735511    -2.51949181     0.76749873
H     -3.60639674    -1.93162773    -0.83041594
H     -2.37689620    -4.10579705    -1.16678317
H     -3.03487245    -4.75814798     0.41731421
      16
Molecule      15753 -1614.10746660   O=CCC(=O)C1CC1
O      0.71802097    -0.23774442    -0.14265373
C      0.35623334     0.87727769    -0.40762132
C      1.08333117     2.13542353     0.05004537
C      1.13970677     3.17052757    -1.07370064
O      0.11840868     3.49809014    -1.64495279
C      2.46892388     3.72632220    -1.43777103
C      2.70125750     4.05860769    -2.90996297
C      2.50498800     5.16634644    -1.93962933
H     -0.54988771     1.08105561    -1.01403385
H      0.47251135     2.57575885     0.85040879
H      2.05846571     1.86822544     0.46049177
H      3.31889005     3.37401960    -0.86621269
H      3.69347329     3.86774041    -3.30158902
H      1.87798731     3.82242366    -3.57396855
H      1.54913661     5.67715487    -1.95032390
H      3.35750749     5.76549640    -1.64191985
      15
Molecule      15754 -1488.75178251   O=CCC(=O)C1CN1
O      0.44148024    -0.11325411     0.33581608
C      0.24837798     0.92305079    -0.24044180
C      0.98150268     2.21803377     0.09024942
C      1.34823255     2.98969122    -1.17020215
O      0.53533013     3.15945221    -2.05786130
C      2.74073681     3.51494126    -1.28454549
C      3.46487455     3.18117506    -2.55977704
N      2.99410915     4.53308679    -2.31170619
H     -0.48729497     1.01895281    -1.06419516
H      0.27493108     2.84695937     0.65123023
H      1.83594307     2.00506273     0.73569407
H      3.31023475     3.61501003    -0.36578735
H      4.54106588     3.04129485    -2.52055037
H      2.93215896     2.56425988    -3.27806231
H      2.11426117     4.66961368    -2.81178035
      14
Molecule      15755 -1422.10149177   O=CCC(=O)C1CO1
O     -0.68492350     2.91761173    -0.63621796
C     -0.01531899     1.93303091    -0.45642320
C      1.45954523     1.96974448    -0.08233050
C      2.29459116     1.79626600    -1.35880722
O      2.44664944     0.72131438    -1.88771651
C      2.89356759     3.03811448    -1.95771893
C      2.11608992     4.29628368    -2.03335737
O      3.16365875     4.13642130    -1.08640061
H     -0.43719587     0.91546743    -0.58839849
H      1.69461904     2.91708739     0.40386283
H      1.68963318     1.12370478     0.57033133
H      3.64784388     2.83418608    -2.71498028
H      2.32652662     4.97413681    -2.85831270
H      1.11009367     4.33550877    -1.62036327
      15
Molecule      15756 -1493.39849013   O=CCC(=O)N1CC1
O      1.05435639    -0.04685677    -0.13089153
C      0.55343305     1.00635276    -0.42396149
C      0.99009036     2.34208381     0.15946396
C      1.09524341     3.40006871    -0.93335840
O      0.19444726     3.60740601    -1.71625615
N      2.26780045     4.14425232    -0.90512501
C      3.59392304     3.62665070    -1.20313742
C      2.91779733     4.62119450    -2.10246714
H     -0.27875957     1.08508932    -1.15322358
H      0.18994925     2.67209125     0.83604989
H      1.90729884     2.21872581     0.73659018
H      4.38993115     3.94541257    -0.53634929
H      3.67081122     2.60118942    -1.55641960
H      2.51908201     4.26831744    -3.04940887
H      3.23568707     5.65923597    -2.08749025
      15
Molecule      15757 -1515.71649190   O=CNC(=O)C1CC1
O     -0.40416160     0.08989662     0.20719957
C     -0.09693280     1.20416831    -0.11024212
N      1.18050844     1.75790491    -0.08591027
C      2.38323035     1.14626748     0.31061714
O      2.45049417     0.00468235     0.69613064
C      3.57001789     2.04855858     0.20797466
C      4.66462864     1.85193307     1.24478074
C      4.89296073     1.39268587    -0.15453953
H     -0.82592233     1.95728914    -0.47635650
H      1.23943459     2.71796516    -0.39171911
H      3.40135793     3.05847034    -0.15095945
H      5.17374119     2.74121534     1.59742971
H      4.46731507     1.09320515     1.99272650
H      4.84783392     0.32661564    -0.34294610
H      5.56401329     1.95657214    -0.79183820
      14
Molecule      15758 -1390.47815208   O=CNC(=O)C1CN1
O     -0.35887669     0.01708132     0.09496449
C     -0.10878624     1.13067964    -0.26833549
N      1.13482778     1.76198213    -0.21688545
C      2.34257429     1.24430687     0.26234220
O      2.47487869     0.12595734     0.69954302
C      3.48637416     2.21375745     0.18643260
C      4.34957173     2.30302134     1.40668418
N      4.83334623     1.63361384     0.20703184
H     -0.86239073     1.81755912    -0.70474259
H      1.15540872     2.71003395    -0.56425988
H      3.36677087     3.08832938    -0.44836622
H      4.82727317     3.24999618     1.63993549
H      4.05330484     1.69660148     2.25763827
H      4.71778472     0.62627764     0.32713270
      13
Molecule      15759 -1321.07685982   O=CNC(=O)C1CO1
O     -0.39597775     0.06473691     0.38966591
C     -0.15130133     1.06326799    -0.22449191
N      1.06723925     1.74423536    -0.24909997
C      2.25507810     1.40128684     0.41035803
O      2.40421872     0.41167697     1.07605983
C      3.35264262     2.42641129     0.21300620
C      4.37006906     2.56387668     1.27119354
O      4.65810106     1.88216772     0.06006341
H     -0.88977883     1.58629547    -0.86589616
H      1.08532979     2.57720863    -0.81965975
H      3.13807512     3.28260187    -0.42807684
H      4.86310644     3.52533590     1.40411107
H      4.28104849     1.92686459     2.14777943
      14
Molecule      15760 -1392.79617205   O=CNC(=O)N1CC1
O     -0.17208284     0.09212868     0.45310885
C      0.01123624     1.18386310    -0.00826829
N      1.23399126     1.74685235    -0.35178383
C      2.50058312     1.14981161    -0.28670067
O      2.71085018     0.00070117    -0.00465135
N      3.48725431     2.08665985    -0.67108219
C      4.02883668     3.01504265     0.33404961
C      4.83851836     1.87649459    -0.18697539
H     -0.80571023     1.90517231    -0.21619869
H      1.21305389     2.68336292    -0.72833410
H      4.20767595     4.02788368    -0.01440673
H      3.64589963     2.93379882     1.34813025
H      4.98980564     1.02007767     0.46299885
H      5.62176715     2.06001291    -0.91551786
      16
Molecule      15761 -1645.44528949   CC#CC(=O)C1CC1
C      0.02627479     1.44621154    -0.02313056
C      0.02803831    -0.00634045    -0.00662857
C      0.00884560    -1.21325614     0.00732911
C     -0.00631012    -2.66150407     0.02396321
O     -1.04786266    -3.29315724     0.04932735
C      1.32907081    -3.32355452     0.00808693
C      1.45749045    -4.63883984     0.76532388
C      1.43139723    -4.65579205    -0.72303361
H      1.04331078     1.85147519    -0.03427323
H     -0.49897343     1.82272567    -0.90770667
H     -0.48800576     1.84313031     0.85894267
H      2.18862409    -2.66497007    -0.01447977
H      2.39423134    -4.81986017     1.27946167
H      0.56358642    -4.96582917     1.28374229
H      0.52000417    -4.99414498    -1.20222343
H      2.34961646    -4.84884748    -1.26542874
      15
Molecule      15762 -1520.49685903   CC#CC(=O)C1CN1
C     -0.11053750     1.52290831    -0.31118693
C     -0.02009791     0.08988274    -0.09481780
C      0.03357314    -1.10230497     0.08721904
C      0.12433614    -2.52641986     0.29967941
O     -0.85162514    -3.22349493     0.51879652
C      1.50052727    -3.11391106     0.24240776
C      1.87670145    -4.01002162     1.38586350
N      1.59507665    -4.56947487     0.07199107
H      0.87566189     1.96810112    -0.47709876
H     -0.73474307     1.74254312    -1.18417264
H     -0.56685418     2.01652818     0.55366591
H      2.26596256    -2.52086740    -0.24700627
H      2.91606497    -4.04438860     1.69910701
H      1.13930588    -4.13172331     2.17434868
H      0.63707747    -4.92352420     0.07022881
      14
Molecule      15763 -1452.74466167   CC#CC(=O)C1CO1
C     -0.02750490     0.84400995    -1.13974459
C      0.01202197    -0.33296162    -0.29057091
C      0.04416429    -1.30823898     0.41968682
C      0.04363131    -2.46303514     1.28958500
O     -0.83216400    -2.67907807     2.10192221
C      1.19524344    -3.41942089     1.14018047
C      1.67942996    -3.81548580    -0.19845820
O      2.41827220    -2.91278541     0.60820296
H      0.96863353     1.09534283    -1.51795964
H     -0.68341235     0.67552377    -2.00106935
H     -0.41565007     1.70876394    -0.59141337
H      1.28439484    -4.12128196     1.96703947
H      2.10989960    -4.80802678    -0.32087422
H      1.21682129    -3.38051787    -1.08229897
      15
Molecule      15764 -1523.47815652   CC#CC(=O)N1CC1
C      0.02378022     1.40881775     0.04277078
C      0.06827820    -0.04102075    -0.03973058
C      0.09401916    -1.24446546    -0.10956170
C      0.07587260    -2.69147520    -0.15608708
O     -0.90215293    -3.35514857     0.11622123
N      1.27083700    -3.25083178    -0.61126419
C      2.54135400    -3.14268913     0.08201631
C      1.82166065    -4.45530386    -0.03611250
H      0.99126563     1.85586330    -0.20802154
H     -0.72483482     1.81271938    -0.64743396
H     -0.24907571     1.73321526     1.05283673
H      3.40665882    -2.93543211    -0.54116695
H      2.54505067    -2.65468602     1.05340609
H      1.32464283    -4.84905966     0.84619409
H      2.17292239    -5.20116246    -0.74309824
      20
Molecule      15765 -1943.90824574   CC#CC(C)C1CC1
C      0.18594345     1.39549657     0.07373964
C      0.06316504    -0.05452461     0.01466612
C     -0.03130391    -1.25461628    -0.02714050
C     -0.15995558    -2.71235952    -0.10226786
C     -1.64071439    -3.13732967    -0.18010950
C      0.64015116    -3.27714334    -1.27182177
C      2.11829888    -3.51830379    -1.13976683
C      1.16572429    -4.68859962    -1.21209422
H      0.90617999     1.76542616    -0.66470776
H     -0.77284852     1.88706184    -0.12603654
H      0.52678547     1.72737492     1.06096507
H      0.26349994    -3.13979097     0.81886324
H     -1.72040548    -4.22842360    -0.19872109
H     -2.20192325    -2.75818625     0.67808984
H     -2.10595531    -2.74228982    -1.08847661
H      0.29380685    -2.92979961    -2.24169427
H      2.75442345    -3.31497481    -1.99394024
H      2.58018635    -3.30007598    -0.18235227
H      0.99391870    -5.25612867    -0.30257404
H      1.14744527    -5.28773640    -2.11580467
      18
Molecule      15766 -1756.56654879   CC#CC(C)C1CO1
C     -0.22884379     1.59446351     0.03257718
C     -0.10743192     0.14373851    -0.00164017
C     -0.00469575    -1.05613885    -0.01762308
C      0.11103047    -2.51336310    -0.07322679
C     -1.26810769    -3.20394575    -0.05732807
C      0.90030851    -2.93192850    -1.30656278
C      2.34292588    -3.18039843    -1.26133284
O      1.40829494    -4.26523479    -1.29828059
H      0.33454417     2.06042922    -0.78349094
H     -1.27351590     1.91008618    -0.06467618
H      0.15416936     2.00383289     0.97395491
H      0.67732147    -2.86288775     0.80065297
H     -1.81906965    -2.94507990     0.85019298
H     -1.86659590    -2.89045500    -0.91818040
H     -1.13872876    -4.28893931    -0.09707465
H      0.45790764    -2.62341330    -2.25527617
H      2.94658727    -3.05311724    -2.15849514
H      2.87751710    -3.05750292    -0.32028317
      19
Molecule      15767 -1815.57251918   CC#CC(C)N1CC1
C      0.95452675     0.95985999     0.49774440
C      0.45721019    -0.39866806     0.32740516
C      0.03222167    -1.51972163     0.19966791
C     -0.47475031    -2.88917318     0.02387549
C     -1.82472558    -2.89106474    -0.70958836
N      0.43364007    -3.82141416    -0.67058624
C      1.26119407    -3.31623463    -1.76128395
C      1.87030007    -3.70278542    -0.45767692
H      2.04551293     0.97541631     0.59561710
H      0.68891676     1.59412482    -0.35514296
H      0.53630661     1.42309338     1.39823799
H     -0.62677901    -3.32310949     1.02127718
H     -2.18851940    -3.91752036    -0.80070798
H     -2.55983383    -2.29284157    -0.16525396
H     -1.71413693    -2.46927324    -1.71274043
H      1.33878566    -3.96746490    -2.62725099
H      1.22515632    -2.25142286    -1.98039895
H      2.23026113    -2.88901186     0.16795791
H      2.40297240    -4.64348730    -0.34912142
      18
Molecule      15768 -1755.97919992   CC#CC(O)C1CC1
C      0.12268942     1.41126899     0.04797020
C      0.06420737    -0.04292415     0.01664201
C      0.02418241    -1.24695055     0.00779143
C     -0.06946872    -2.71002392    -0.05192820
O     -1.42274164    -3.15231854     0.06615452
C      0.60565988    -3.25781227    -1.29866425
C      2.07637444    -3.58543746    -1.27144844
C      1.05386122    -4.69347907    -1.32242255
H      0.90738089     1.76016431     0.72828811
H      0.33471234     1.82603071    -0.94362843
H     -0.82568533     1.83877604     0.39172610
H      0.43392623    -3.14020024     0.82404649
H     -1.94300905    -2.64969086    -0.57009950
H      0.21612947    -2.84367613    -2.22504307
H      2.66454723    -3.37793210    -2.15812596
H      2.61159780    -3.42918641    -0.34031036
H      0.89482691    -5.28347327    -0.42587676
H      0.94017849    -5.25109715    -2.24523974
      17
Molecule      15769 -1632.02160692   CC#CC(O)C1CN1
C     -0.13538072     1.42530057    -0.08064178
C     -0.02979097    -0.02602298    -0.05014934
C      0.06826633    -1.22652060    -0.03374808
C      0.16107412    -2.68814244     0.00362160
O     -1.13366771    -3.29449204     0.03427298
C      0.90884119    -3.23679896    -1.20831106
C      0.65063689    -4.61606208    -1.67950526
N      0.19686445    -3.45099299    -2.46895364
H      0.84476904     1.89190192     0.06610857
H     -0.53041102     1.77593428    -1.04008381
H     -0.79845049     1.79354991     0.70975062
H      0.72324711    -2.98026834     0.90623034
H     -1.72222832    -2.69660767     0.50416392
H      1.90464873    -2.81346206    -1.31555132
H      1.45456962    -5.19145525    -2.12968495
H     -0.09905847    -5.19625342    -1.15159082
H     -0.79693379    -3.32066989    -2.28640288
      16
Molecule      15770 -1569.34219610   CC#CC(O)C1CO1
C     -0.05554621     1.44272671    -0.09472788
C     -0.02176126    -0.01114136    -0.03656574
C      0.00101970    -1.21366457     0.02127115
C      0.02541719    -2.68188091     0.05858652
O     -1.27224236    -3.24915332     0.09678335
C      0.81029623    -3.22995420    -1.13603083
C      0.56647098    -4.58452498    -1.63658439
O      0.02223931    -3.43491111    -2.30886784
H      0.95687883     1.86013478    -0.12590700
H     -0.58523146     1.79207425    -0.98764162
H     -0.56194563     1.86428806     0.78035214
H      0.52354740    -3.01230928     0.97928167
H     -1.63355847    -3.12612453    -0.79215400
H      1.77789738    -2.76086776    -1.31030116
H      1.35169182    -5.10562432    -2.18057336
H     -0.16723936    -5.20817094    -1.13310808
      20
Molecule      15771 -1938.30772373   CC(CC#C)C1CC1
C     -0.21623104     1.42256236     0.12472309
C      0.03384847    -0.08210069    -0.03078195
C      0.77705461    -0.40521668    -1.35307882
C      0.03384192    -0.03588896    -2.55145578
C     -0.60183351     0.26662504    -3.52639678
C      0.80711968    -0.64171042     1.14886412
C      0.09235853    -1.02582341     2.41837342
C      0.68579350    -2.09509890     1.53225101
H      0.73180867     1.97071467     0.18456006
H     -0.77924162     1.81794269    -0.72505165
H     -0.77813112     1.62940182     1.04031129
H     -0.93767280    -0.59278727    -0.07166349
H      1.74832890     0.10888583    -1.35188518
H      1.00108114    -1.47865254    -1.38077433
H     -1.15198866     0.53171772    -4.39473803
H      1.79340519    -0.19924619     1.27840540
H      0.57159063    -0.81729445     3.36843929
H     -0.98865279    -0.93019741     2.43693453
H     -0.00053159    -2.71387341     0.96229545
H      1.57088693    -2.61854508     1.87656245
      18
Molecule      15772 -1750.54120286   CC(CC#C)C1CO1
C     -0.03753256     1.74765493     0.20162610
C     -0.07604093     0.23128021    -0.01755920
C      0.71679654    -0.54129996     1.06773082
C      2.13721529    -0.21727776     1.09082055
C      3.30695075     0.06088153     1.08764208
C     -1.50311976    -0.27177387    -0.04287304
C     -2.23588903    -0.50313333    -1.29294798
O     -1.70928170    -1.59717420    -0.53793554
H      0.99460612     2.10524331     0.23316333
H     -0.56173339     2.27477318    -0.60145450
H     -0.51591718     2.02052944     1.14983822
H      0.37824357    -0.00529583    -0.98700622
H      0.27730249    -0.33292910     2.05322360
H      0.58670087    -1.61539989     0.89086826
H      4.34240499     0.29517994     1.09664771
H     -2.08895643    -0.04191117     0.85114925
H     -3.32214236    -0.42704530    -1.31111847
H     -1.74156355    -0.31335445    -2.24507229
      19
Molecule      15773 -1806.24710096   CC(CC#C)N1CC1
C      0.22223662     1.57243050    -0.01165331
C      0.06186774     0.04528892    -0.08375877
C      0.66913377    -0.60453769     1.18249237
C      0.81054702    -2.05190556     1.09740100
C      0.95807485    -3.24222198     1.02399098
N     -1.29480989    -0.48363645    -0.25363075
C     -2.46140960     0.24295897     0.22676854
C     -2.20170302     0.08138549    -1.23419935
H      1.28452276     1.83349915    -0.03909670
H     -0.25733091     2.07660851    -0.85541096
H     -0.19352277     1.98328132     0.91437007
H      0.62655396    -0.31960862    -0.95008288
H      1.65152458    -0.15488716     1.37415429
H      0.03785609    -0.34119408     2.04163161
H      1.07243245    -4.29549880     0.95919851
H     -3.21497833    -0.35952682     0.72698620
H     -2.33890890     1.24302159     0.63684892
H     -1.90669884     0.97496806    -1.78206770
H     -2.76281379    -0.63994886    -1.82303845
      19
Molecule      15774 -1857.01700957   CC(CC#N)C1CC1
C      0.16955967     1.43760805     0.12131598
C     -0.04479353    -0.07497267    -0.01006750
C     -1.55129467    -0.44149416    -0.00925611
C     -2.23635433    -0.06066383     1.22367445
N     -2.75833140     0.24373241     2.20909842
C      0.60975841    -0.62904807    -1.26161016
C      2.07339985    -0.98593266    -1.25902387
C      1.03122754    -2.07565807    -1.33568537
H      1.23746554     1.67132757     0.14816487
H     -0.26706890     1.96969496    -0.73210090
H     -0.29082373     1.82861972     1.03315402
H      0.41069504    -0.56887458     0.85820406
H     -2.05410593     0.04875751    -0.85219844
H     -1.67041297    -1.52061423    -0.15467349
H      0.22965472    -0.19663486    -2.18548090
H      2.66035373    -0.76896369    -2.14427795
H      2.61836775    -0.87517437    -0.32710602
H      0.88477574    -2.69308644    -0.45472229
H      0.90569483    -2.60560579    -2.27320297
      18
Molecule      15775 -1731.51197822   CC(CC#N)C1CN1
C      0.16575948     1.72655125    -0.06681854
C      0.02617148     0.20524043     0.06805372
C      0.60176022    -0.53421781    -1.16839089
C     -0.09869276    -0.20522686    -2.40738142
N     -0.67095592     0.06603315    -3.37423869
C      0.71174291    -0.30612769     1.31976539
C     -0.01450628    -0.37471785     2.60951450
N      0.35906136    -1.61307894     1.89786071
H      1.22088927     2.01940012    -0.11410800
H     -0.32524922     2.08958538    -0.97394812
H     -0.28336891     2.23195590     0.79245706
H     -1.04072469    -0.04698951     0.13806572
H      1.66289933    -0.28398161    -1.28919396
H      0.55095466    -1.61796032    -1.01633027
H      1.78290261    -0.10570534     1.35261732
H      0.51081040    -0.20680199     3.54497662
H     -1.06046626    -0.07771602     2.61840284
H     -0.46155257    -1.98886551     1.42588946
      17
Molecule      15776 -1668.87272800   CC(CC#N)C1CO1
C      0.15796834     1.75655072    -0.09600851
C      0.01573331     0.24027307     0.07545253
C      0.58570928    -0.54756853    -1.13120744
C     -0.09841436    -0.24036473    -2.38430483
N     -0.65329063     0.01869905    -3.36455002
C      0.71266446    -0.23442391     1.33325429
C     -0.01496423    -0.50691937     2.57804019
O      0.43926890    -1.57540181     1.74291053
H      1.21218844     2.04814775    -0.16798094
H     -0.34662784     2.09594125    -1.00439241
H     -0.27875086     2.28613169     0.75572964
H     -1.04594371    -0.01748094     0.16357656
H      1.65357906    -0.32778275    -1.25461622
H      0.49830511    -1.62087426    -0.93276084
H      1.76663770     0.04483540     1.41058276
H      0.49329703    -0.41475857     3.53641630
H     -1.09454578    -0.36575490     2.60834723
      18
Molecule      15777 -1725.20613556   CC(CC#N)N1CC1
C      0.22346377     1.57599334    -0.00802976
C      0.06022367     0.04957384    -0.07207919
C      0.66679648    -0.58909445     1.19875548
C      0.75634059    -2.04549599     1.12595028
N      0.86073648    -3.19482929     1.07344567
N     -1.29277273    -0.48711454    -0.22684805
C     -2.46619847     0.25428317     0.21872940
C     -2.19408405     0.04239289    -1.23301590
H      1.28560110     1.83744502    -0.03430787
H     -0.25331023     2.07053297    -0.85872307
H     -0.19786023     1.99381274     0.91206972
H      0.62425648    -0.32162424    -0.93594896
H      1.67099871    -0.18878228     1.37656501
H      0.05465329    -0.31532670     2.06615754
H     -3.22093585    -0.33424076     0.73271771
H     -2.34782256     1.26724115     0.59630821
H     -1.89228689     0.91567871    -1.80887825
H     -2.74791661    -0.70085195    -1.80016312
      18
Molecule      15778 -1720.27014608   CN(CC#N)C1CC1
C      0.22417367     1.43689458    -0.44875799
N      0.05753040     0.02482975    -0.13894647
C      0.56276776    -0.32793058     1.18184562
C      2.01444365    -0.13402149     1.29219768
N      3.15384684     0.02478258     1.39604646
C     -1.25519720    -0.54620920    -0.33862840
C     -2.52730229    -0.00494950     0.29379000
C     -2.31034308     0.07301247    -1.20268980
H      1.26909004     1.71284640    -0.28469660
H     -0.00259660     1.61470778    -1.50134916
H     -0.40103487     2.10850192     0.16745323
H      0.07957448     0.23673991     2.00162546
H      0.35013049    -1.38659597     1.36712860
H     -1.19824502    -1.63138626    -0.39091731
H     -3.25074704    -0.70944223     0.68868143
H     -2.46900997     0.92930876     0.84197597
H     -2.14126741     1.05565265    -1.62526581
H     -2.87576271    -0.58837963    -1.84951938
      17
Molecule      15779 -1607.94657864   NC(CC#N)C1CN1
N     -0.22623504     1.66831891    -0.09196513
C      0.01879315     0.22765450    -0.08108284
C     -1.32292192    -0.50819512     0.13725603
C     -1.94636781    -0.19936646     1.42155765
N     -2.43532627     0.01587276     2.44577491
C      0.70399750    -0.30724640    -1.32854863
C      2.18334227    -0.32019724    -1.42105253
N      1.43261556    -1.58547706    -1.30941878
H      0.65419509     2.16788922    -0.17326930
H     -0.77731756     1.92347173    -0.90798914
H      0.66504934     0.01356045     0.78108378
H     -2.01976621    -0.24350754    -0.66808519
H     -1.16811517    -1.59049225     0.07188631
H      0.13559612    -0.15257042    -2.24675906
H      2.67492786    -0.16214932    -2.37639438
H      2.74936899     0.02470873    -0.55849046
H      1.49658868    -1.93341558    -0.35410830
      18
Molecule      15780 -1751.04823052   OC(CC#C)C1CC1
O     -0.47466012     1.28893631     0.11679428
C     -0.11100880    -0.08027052     0.05427003
C      0.72540145    -0.39472916    -1.20761559
C      0.06643334    -0.02996476    -2.45453403
C     -0.48348648     0.26959030    -3.48012121
C      0.61577615    -0.54808239     1.30801408
C      1.58780164     0.35402472     2.02938737
C      0.25494492     0.01751835     2.65295784
H      0.29644380     1.81856585    -0.11180558
H     -1.06339237    -0.61874675    -0.02334342
H      1.69043138     0.12607812    -1.12462979
H      0.96425517    -1.46577804    -1.21278837
H     -0.97066290     0.53445173    -4.38544477
H      0.87590386    -1.60359104     1.28382119
H      2.48786631    -0.08594532     2.44371694
H      1.71768249     1.36834702     1.66654197
H     -0.48924755     0.80532441     2.66555678
H      0.23382898    -0.65103314     3.50612665
      17
Molecule      15781 -1629.23232733   OC(CC#C)C1CN1
O     -0.86032046     0.70345223     0.24254564
C     -0.16602934    -0.49842878    -0.03471109
C      0.89274399    -0.28860812    -1.14524208
C      0.28067508     0.22448500    -2.36439047
C     -0.29302311     0.66888892    -3.32408147
C      0.48054045    -0.97720685     1.25013896
C      1.02559702    -0.00676600     2.23047904
N     -0.19880646    -0.77487597     2.53319788
H     -1.20034241     1.04122581    -0.59448798
H     -0.87160175    -1.27036613    -0.38373181
H      1.64910280     0.41574519    -0.77965216
H      1.40366670    -1.23821250    -1.34582786
H     -0.76669704     1.04937436    -4.19529417
H      0.96123567    -1.94906450     1.15190198
H      1.89311747    -0.26929264     2.82905165
H      0.91818106     1.04843658     2.00090062
H     -0.99953369    -0.16691608     2.37050526
      16
Molecule      15782 -1562.00535539   OC(CC#C)C1CO1
O      0.97298532     1.51568980    -0.41409584
C      0.01467999     0.59670325     0.08397294
C     -0.12851425    -0.63867042    -0.83235570
C     -0.40328340    -0.28640465    -2.21803051
C     -0.64710709    -0.00132294    -3.35926027
C      0.37599382     0.24717867     1.51643472
C      0.18656247    -1.05752513     2.16049024
O      1.47491752    -0.66206497     1.68151363
H      1.83598219     1.08733687    -0.36053082
H     -0.93309103     1.14704645     0.08704537
H      0.79373122    -1.22955126    -0.76278307
H     -0.93742127    -1.27651842    -0.45516534
H     -0.85399629     0.25385217    -4.36876364
H      0.43949756     1.12587609     2.15950798
H      0.08762365    -1.10298991     3.24401295
H     -0.27769031    -1.88074234     1.62248538
      17
Molecule      15783 -1669.14318458   OC(CC#N)C1CC1
O     -0.47073607     1.28809979     0.08191696
C     -0.10583451    -0.07744556     0.04215321
C      0.74567823    -0.39996296    -1.20979319
C      0.08990568    -0.02641177    -2.46018246
N     -0.42724751     0.26175672    -3.45219636
C      0.61121948    -0.54582925     1.30012560
C      1.57927954     0.35167363     2.03417314
C      0.23839803     0.01943625     2.64172964
H      0.32728076     1.82398974     0.01413022
H     -1.05748129    -0.61458537    -0.04412629
H      1.70834726     0.12228564    -1.13979335
H      0.97336470    -1.47150232    -1.23665015
H      0.86909689    -1.60173443     1.27695286
H      2.47241148    -0.09597895     2.45485663
H      1.72429250     1.36823964     1.68215069
H     -0.50368175     0.80930667     2.64779474
H      0.20442777    -0.65112686     3.49256742
      16
Molecule      15784 -1544.25562255   OC(CC#N)C1CN1
O     -1.00454714     0.67149504     0.16350272
C     -0.20009896    -0.46989406    -0.06627621
C      0.84692558    -0.23204755    -1.17664123
C      0.25061564     0.17502641    -2.44640081
N     -0.21972177     0.49672791    -3.45117703
C      0.47813379    -0.97176911     1.20254590
C      0.94864428    -0.02616566     2.24570116
N     -0.23104307    -0.87842624     2.47878178
H     -0.43748958     1.44684125     0.24028212
H     -0.90174708    -1.23828234    -0.41182695
H      1.55846300     0.53773117    -0.85151256
H      1.42915397    -1.14687536    -1.33456910
H      1.02275753    -1.90502795     1.06581342
H      1.82239628    -0.26688656     2.84377125
H      0.78773147     1.03870795     2.09618511
H     -1.06651765    -0.31333349     2.33026025
      15
Molecule      15785 -1480.06140387   OC(CC#N)C1CO1
O      1.01194992     1.50568950    -0.41555873
C      0.04110028     0.59864640     0.07116364
C     -0.07328808    -0.64771852    -0.83546980
C     -0.26140401    -0.29493369    -2.23908585
N     -0.42664617    -0.03278633    -3.35174428
C      0.36217233     0.25028153     1.51282327
C      0.14725791    -1.05286969     2.15145021
O      1.44933454    -0.66676343     1.70124616
H      1.88000200     1.10253185    -0.29021471
H     -0.90651046     1.14779233     0.04266429
H      0.83553261    -1.25097605    -0.72943042
H     -0.91701706    -1.27163664    -0.52145978
H      0.41492696     1.13073522     2.15383582
H      0.02344870    -1.09669343     3.23205663
H     -0.31089714    -1.87346105     1.60407843
      20
Molecule      15786 -1912.76495079   CC(CC=O)C1CC1
C     -0.08605431     1.46335433    -0.22984401
C     -0.01081553    -0.04229835     0.06338929
C      0.75401402    -0.32242853     1.37699230
C      2.21466090     0.05085604     1.28812747
O      2.79672949     0.78433113     2.04510593
C     -1.39333144    -0.66763144     0.10348217
C     -2.08981912    -1.06228631    -1.17297497
C     -1.58881715    -2.12560536    -0.22431845
H      0.90934431     1.91551871    -0.28803181
H     -0.60061666     1.64945836    -1.17699149
H     -0.63777541     1.98524446     0.56040984
H      0.54479299    -0.52577428    -0.75437379
H      0.30505073     0.20897945     2.22232285
H      0.70657617    -1.40062668     1.58649726
H      2.75041719    -0.42353112     0.42988557
H     -2.03334823    -0.26816928     0.88774950
H     -3.15928071    -0.90266143    -1.25332356
H     -1.55103805    -0.92619806    -2.10551808
H     -0.71761682    -2.69845664    -0.52730872
H     -2.31518551    -2.69467288     0.34513485
      18
Molecule      15787 -1724.97207453   CC(CC=O)C1CO1
C     -0.09727308     1.80140899     0.16598862
C     -0.09600560     0.27457649     0.00824536
C      0.68139537    -0.42750069     1.14453989
C      2.16396146    -0.14742852     1.07818594
O      2.82351437     0.32933165     1.96540089
C     -1.51183247    -0.25994495    -0.04950366
C     -2.19126928    -0.55256159    -1.31706092
O     -1.66636717    -1.60515417    -0.50266703
H      0.92145238     2.19835287     0.20278152
H     -0.61926261     2.28273687    -0.66663098
H     -0.59753644     2.09837260     1.09465075
H      0.38710208     0.01107424    -0.94245390
H      0.30866898    -0.12995557     2.12984104
H      0.54370988    -1.51157678     1.03018216
H      2.63298803    -0.42306732     0.10292825
H     -2.13327960    -0.01096651     0.81427508
H     -3.27746145    -0.50617069    -1.37838725
H     -1.66589640    -0.38491237    -2.25664491
      19
Molecule      15788 -1782.09112395   CC(CC=O)N1CC1
C     -0.11515722     1.61857500     0.19559912
C      0.06502597     0.09382709     0.13588678
C     -1.30783922    -0.60846449     0.11994873
C     -1.22067285    -2.10069487     0.36411991
O     -1.98414002    -2.71444276     1.06735450
N      0.85291498    -0.45384511    -0.97856447
C      0.96399749     0.25387500    -2.24824166
C      2.13710210     0.12213835    -1.33640768
H      0.83967268     2.15005126     0.14303886
H     -0.75895138     1.98298854    -0.61139409
H     -0.58889044     1.89330367     1.14263897
H      0.60096899    -0.21505867     1.04373251
H     -1.98945300    -0.17823070     0.85918165
H     -1.75668807    -0.45726819    -0.87292424
H     -0.38417408    -2.60415192    -0.16400120
H      0.88208584    -0.36379490    -3.13844140
H      0.52828740     1.24524902    -2.34456679
H      2.47177742     1.02612825    -0.83124241
H      2.92789518    -0.59275055    -1.54828554
      19
Molecule      15789 -1809.91050124   CC(NC=O)C1CC1
C      0.21563146     1.73268723    -0.25822947
C     -0.03860826     0.23892147    -0.03859932
N     -1.47373650     0.00318650     0.13853550
C     -1.97947047    -0.87359277     1.04240650
O     -1.32522990    -1.54501656     1.81511305
C      0.54416213    -0.60989970    -1.15455129
C      1.96818770    -1.09781590    -1.05196991
C      0.82314608    -2.07057468    -0.91546547
H      1.28708346     1.92308354    -0.36178361
H     -0.27147762     2.08335465    -1.17667248
H     -0.16608603     2.32490549     0.57811499
H      0.41712867    -0.07722836     0.90484606
H     -2.11855027     0.47362719    -0.47758119
H     -3.08732715    -0.90354281     1.01140598
H      0.19882451    -0.33526843    -2.14955655
H      2.56912455    -1.12565055    -1.95410125
H      2.52693182    -0.84503286    -0.15629350
H      0.59670439    -2.45882290     0.07109946
H      0.64278861    -2.76651679    -1.72725232
      18
Molecule      15790 -1685.93659299   CC(NC=O)C1CN1
C      0.34166672     1.76448440    -0.16154389
C     -0.01373796     0.28556092     0.00046285
N     -1.46250568     0.14671638     0.18510529
C     -2.01637393    -0.86435818     0.89664125
O     -1.39591984    -1.76652347     1.42805267
C      0.49415587    -0.54887071    -1.16252633
C      1.77801637    -1.28379061    -1.02815371
N      0.50316857    -2.01230607    -1.07017037
H      1.42347809     1.88365867    -0.26002186
H     -0.12077416     2.18313752    -1.06356789
H      0.00423500     2.34728453     0.70015883
H      0.43749606    -0.10564430     0.91881473
H     -2.07489072     0.82326760    -0.24308660
H     -3.11833114    -0.77857412     0.96011187
H      0.20857283    -0.17136722    -2.14491689
H      2.42076673    -1.42268513    -1.89310122
H      2.30834715    -1.20750621    -0.08109518
H      0.21397386    -2.28964879    -0.13322030
      17
Molecule      15791 -1622.62590764   CC(NC=O)C1CO1
C     -0.01494636     1.62465164    -0.18606846
C     -0.00044138     0.09965207    -0.00128874
N     -1.34554449    -0.44806750     0.06478829
C     -1.99519186    -0.68731749     1.23298653
O     -1.53481842    -0.49756666     2.33974214
C      0.76940278    -0.57894507    -1.12353040
C      0.58232501    -1.98300636    -1.49550880
O      0.00889629    -0.93015729    -2.28683393
H      1.00509535     2.02241196    -0.20048067
H     -0.50228163     1.89817732    -1.12754742
H     -0.55543348     2.09586889     0.63814032
H      0.47850829    -0.13685802     0.95448522
H     -1.81092308    -0.61380592    -0.81551844
H     -3.01370456    -1.08915533     1.06207811
H      1.73131100    -0.11647133    -1.34716788
H      1.39633480    -2.52640108    -1.97128942
H     -0.13384218    -2.59053930    -0.94700908
      18
Molecule      15792 -1665.98743946   CC(OC=N)C1CN1
C      0.15135365     1.54416276    -0.05416514
C     -0.00636390     0.02457697    -0.02192299
O      0.63081571    -0.55519812    -1.17018079
C     -0.10389825    -0.70946750    -2.28892603
N      0.44080997    -1.12065256    -3.34963597
C      0.62569940    -0.59159949     1.21303577
C      1.08096022    -1.99986707     1.23431942
N      2.06180468    -0.89536065     1.24559126
H      1.21057058     1.81563445    -0.05344999
H     -0.31511571     1.96620829    -0.94926796
H     -0.32254912     1.99352709     0.82386489
H     -1.07498245    -0.23677653    -0.03850331
H     -1.16488896    -0.45803867    -2.15157928
H     -0.25389471    -1.20097803    -4.08906124
H      0.24844349    -0.15307844     2.13537738
H      1.02230373    -2.57214782     2.15569241
H      0.97789402    -2.57822496     0.32158973
H      2.43478507    -0.79485590     0.30324184
      17
Molecule      15793 -1600.87893949   CC(OC=N)C1CO1
C     -0.17404462     1.48593716     0.36380057
C      0.03033108    -0.00320624     0.08930113
O      0.75054437    -0.60812917     1.16780590
C      2.09430553    -0.61953800     1.08564980
N      2.78311361    -1.08295399     2.03574673
C     -1.29509611    -0.72264107    -0.07096954
C     -1.60152697    -2.00573659     0.56846337
O     -2.13911778    -0.77694747     1.07304907
H      0.78703776     1.99896701     0.45915760
H     -0.73406855     1.95364390    -0.45209104
H     -0.73571927     1.61114968     1.29252720
H      0.59676116    -0.14106433    -0.84419278
H      2.47860226    -0.21046912     0.13996654
H      3.77271424    -1.03201614     1.80367044
H     -1.81011610    -0.46474779    -0.99882012
H     -2.32528769    -2.67399736     0.10414110
H     -0.85266870    -2.47262137     1.20144184
      18
Molecule      15794 -1741.52326429   CC(OC=O)C1CC1
C      0.16799994     1.62007468     0.02371198
C     -0.01850589     0.10825810     0.05633362
O     -1.44125270    -0.14098925     0.14903792
C     -1.87762457    -1.05592532     1.02883526
O     -3.02713679    -1.36667316     1.12930785
C      0.52677670    -0.58922049    -1.16569652
C      1.97928379    -0.99210167    -1.21112093
C      0.90645414    -2.04631318    -1.10660598
H      1.23108293     1.86639607    -0.04481742
H     -0.34362172     2.04751130    -0.84352791
H     -0.24323693     2.08074296     0.92569727
H      0.46583463    -0.30691019     0.95231440
H     -1.06387512    -1.47520086     1.65424893
H      0.08771885    -0.23956396    -2.09596760
H      2.51177654    -0.88191481    -2.14876941
H      2.58878858    -0.80298773    -0.33302046
H      0.79990748    -2.56474341    -0.15889006
H      0.69867479    -2.66353398    -1.97285394
      17
Molecule      15795 -1616.11675192   CC(OC=O)C1CN1
C     -0.13385612     1.62611542     0.18080685
C      0.03316036     0.11764798     0.01987184
O      0.75468428    -0.38673169     1.16156179
C      2.00512302    -0.85823702     0.98658856
O      2.66688233    -1.27952086     1.88558242
C     -1.29823459    -0.60658813    -0.07162419
C     -1.44944757    -2.02586312     0.32174730
N     -2.04912829    -0.95357499     1.14071324
H      0.83998000     2.12063448     0.23157410
H     -0.68683475     2.03652117    -0.66929586
H     -0.68885531     1.85345235     1.09498320
H      0.61664048    -0.09482534    -0.88752550
H      2.33696046    -0.80932203    -0.06875369
H     -1.92123802    -0.22431092    -0.87870684
H     -2.16093001    -2.65757280    -0.20199750
H     -0.58045217    -2.54358675     0.71633291
H     -1.45253640    -0.79903113     1.95162246
      16
Molecule      15796 -1551.29063121   CC(OC=O)C1CO1
C      0.42582828     1.58013441     0.04633442
C      0.08666399     0.09787511    -0.08291242
O      0.69862592    -0.41660073    -1.27713680
C     -0.09596949    -0.75539370    -2.30992779
O      0.32872307    -1.18595295    -3.33874451
C      0.57325717    -0.69329090     1.11674945
C      1.29974050    -1.96324184     1.01431696
O      1.97944404    -0.74136839     1.32464593
H      1.50969705     1.70365083     0.10502797
H      0.04999393     2.13923841    -0.81448086
H     -0.02328144     1.99602544     0.95345736
H     -1.00262948    -0.03630039    -0.15461838
H     -1.17116840    -0.59241865    -2.09624874
H     -0.00931111    -0.49810413     2.01978421
H      1.23570457    -2.68141023     1.83031709
H      1.52086421    -2.37411300     0.03324381
      19
Molecule      15797 -1778.55950066   CN(CC=O)C1CC1
C      0.13902471     1.51728176    -0.42857654
N      0.03955949     0.10839519    -0.08119423
C      0.56587756    -0.16721221     1.24473779
C      2.08335922    -0.06395704     1.27230537
O      2.72941231     0.26038641     2.23349710
C     -1.23395684    -0.53484700    -0.30859223
C     -2.55848767    -0.03779994     0.24370311
C     -2.27984658    -0.00946822    -1.24505470
H      1.16320919     1.85853525    -0.24694754
H     -0.07005094     1.66339334    -1.49021178
H     -0.52947097     2.17377901     0.15802752
H      0.14645085     0.46306785     2.04775084
H      0.32890300    -1.20902409     1.50350688
H      2.55953441    -0.34812770     0.30564883
H     -1.12047101    -1.61673728    -0.31028177
H     -3.26137868    -0.76399326     0.63671468
H     -2.57354948     0.91872757     0.75469541
H     -2.14284893     0.96348276    -1.70065176
H     -2.78263055    -0.72404063    -1.88728680
      18
Molecule      15798 -1726.71466833   OC(CC=O)C1CC1
O     -0.43900805     1.31971941     0.11079843
C     -0.07114283    -0.05388427     0.04559481
C      0.76843867    -0.32921381    -1.21362401
C      0.06535440     0.15966619    -2.46122632
O      0.54729504     0.90834502    -3.27071971
C      0.62426871    -0.54141049     1.30815099
C      1.57673160     0.34650296     2.06904276
C      0.22834201     0.00035305     2.65354491
H      0.35122499     1.85141896    -0.03647116
H     -1.02805766    -0.58488734    -0.04851225
H      1.75046933     0.15184055    -1.14551357
H      0.92895491    -1.41219060    -1.30936780
H     -0.96968609    -0.23467777    -2.58734921
H      0.88552038    -1.59599430     1.26901267
H      2.46599014    -0.10209076     2.49692080
H      1.71836807     1.36678801     1.72798269
H     -0.51593890     0.78815852     2.66199827
H      0.18515198    -0.68325418     3.49382830
      17
Molecule      15799 -1602.31593617   OC(CC=O)C1CN1
O     -0.92789482     0.76007450     0.16691552
C     -0.20184705    -0.44333136    -0.05888820
C      0.82994654    -0.27106066    -1.18406194
C      0.17748818     0.23112380    -2.45457161
O      0.49554899     1.23713553    -3.03266189
C      0.43530960    -0.97859197     1.21616369
C      0.98462634    -0.06001523     2.24184903
N     -0.25953180    -0.81141909     2.49432662
H     -0.31236440     1.50105293     0.13872731
H     -0.96346593    -1.16511222    -0.38463648
H      1.62001947     0.42799016    -0.88826418
H      1.29669134    -1.24366120    -1.39153510
H     -0.65146521    -0.41222580    -2.82990435
H      0.90354045    -1.95375213     1.08945416
H      1.83906706    -0.36048320     2.84093694
H      0.90787375     1.01099225     2.07214818
H     -1.04463852    -0.17989811     2.33872750
      16
Molecule      15800 -1537.64543780   OC(CC=O)C1CO1
O      0.19754996     1.66816943    -0.04600560
C      0.10197401     0.25521195     0.07047533
C      0.62830865    -0.45685826    -1.18359186
C     -0.08698758     0.01896956    -2.42952333
O      0.46059882     0.44512984    -3.41209078
C      0.80378342    -0.23949846     1.32031858
C      0.08261815    -0.45168435     2.57758075
O      0.45778485    -1.55662977     1.74626951
H      1.09372619     1.89215478    -0.32162336
H     -0.96895614     0.04485904     0.17754191
H      1.70507047    -0.29446365    -1.31131871
H      0.45706525    -1.53522158    -1.06503013
H     -1.19775613    -0.05615524    -2.37558045
H      1.87256125    -0.01444764     1.36635849
H      0.61343449    -0.38163642     3.52522558
H     -0.98504049    -0.24258175     2.62286426
      20
Molecule      15801 -1924.02937327   CCCC(=O)C1CC1
C     -0.02628753     1.57480694    -0.03325930
C      0.00705864     0.04535611     0.01277395
C      0.69332633    -0.56786493    -1.20660271
C      0.74424356    -2.08824251    -1.19465489
O      0.27441386    -2.74427361    -0.28658509
C      1.40662452    -2.73590567    -2.36595951
C      2.16533541    -4.03085189    -2.11140626
C      0.85830637    -4.08037512    -2.82317419
H      0.98481473     1.99610342    -0.07191536
H     -0.56686965     1.93687947    -0.91529497
H     -0.52267409     1.98578863     0.85115645
H      0.52092266    -0.29498473     0.91811129
H     -1.01034929    -0.35347439     0.08568288
H      0.19587791    -0.25769647    -2.13789677
H      1.72555536    -0.19975535    -1.30623135
H      1.79669083    -2.07078796    -3.12846723
H      3.07826853    -4.18795645    -2.67413511
H      2.18400631    -4.36403137    -1.08011948
H      0.00232111    -4.44666358    -2.26816621
H      0.84587503    -4.27258583    -3.88980007
      19
Molecule      15802 -1799.09349301   CCCC(=O)C1CN1
C     -0.31871313     1.56326877    -0.04422372
C      0.08582536     0.09131751     0.06386291
C      0.62805881    -0.46934223    -1.25025877
C      1.00263592    -1.93802750    -1.19398179
O      0.78648419    -2.63729173    -0.22382273
C      1.66229247    -2.51225688    -2.41166670
C      2.89368069    -3.33345731    -2.16959904
N      1.64722145    -3.97489063    -2.56069549
H      0.53161799     2.19297839    -0.32983678
H     -1.10230963     1.70758414    -0.79667392
H     -0.70229822     1.93728172     0.90975266
H      0.84351922    -0.03532999     0.84504124
H     -0.76871104    -0.51515245     0.38123441
H     -0.10883626    -0.35301500    -2.05978513
H      1.50890707     0.09316007    -1.59328349
H      1.58064058    -1.94363205    -3.33345057
H      3.67820888    -3.33315477    -2.92086753
H      3.22461976    -3.42358122    -1.13868595
H      1.19952139    -4.34338698    -1.71988958
      18
Molecule      15803 -1731.40216406   CCCC(=O)C1CO1
C     -0.94665713     1.00251646    -0.36621343
C      0.17347799     0.03601832     0.02498264
C      0.67691266    -0.79080890    -1.15763562
C      1.81968460    -1.72233057    -0.79974623
O      2.34887534    -1.74116030     0.28924742
C      2.32791574    -2.64871961    -1.87531722
C      1.42232050    -3.57741839    -2.58348743
O      1.91764535    -2.41067426    -3.22295690
H     -0.61176929     1.71312872    -1.13019953
H     -1.81363013     0.46853952    -0.77172154
H     -1.28783719     1.58038585     0.49805919
H      1.01573354     0.58669756     0.45675792
H     -0.17099568    -0.64058692     0.81514228
H     -0.13663700    -1.37545424    -1.60874893
H      1.03011512    -0.14679385    -1.97548156
H      3.36606720    -2.94852397    -1.73969145
H      1.82455895    -4.52298745    -2.94273239
H      0.35799930    -3.57641074    -2.35512251
      19
Molecule      15804 -1802.57554305   CCCC(=O)N1CC1
C     -0.09195933     1.51260958    -0.07498556
C     -0.09872306    -0.01748765    -0.10594831
C      0.85946499    -0.58705297    -1.15236612
C      0.85194720    -2.10713315    -1.21055797
O      0.12922339    -2.80495712    -0.53455681
N      1.82341171    -2.65035670    -2.05910838
C      1.82118580    -2.52901376    -3.50710764
C      1.58952242    -3.84743350    -2.82980262
H      0.90497515     1.90366152     0.15801856
H     -0.39231918     1.93341990    -1.04148573
H     -0.78333255     1.89488540     0.68209249
H      0.17023967    -0.41688772     0.87767797
H     -1.10902365    -0.38819090    -0.30812619
H      0.61154367    -0.20268017    -2.15191836
H      1.89048753    -0.25990776    -0.96718130
H      0.96387356    -2.05173247    -3.97683873
H      2.77868441    -2.30866599    -3.97134715
H      2.38242514    -4.58936558    -2.80867887
H      0.57910707    -4.24714764    -2.82142734
      19
Molecule      15805 -1817.00324076   CCNC(=O)C1CC1
C      0.37470924     1.33486766     0.16371232
C     -0.33354219     0.04102723    -0.24466416
N      0.27643081    -0.60044657    -1.39774926
C      0.99868339    -1.75660194    -1.30793741
O      1.14778904    -2.36702253    -0.25946752
C      1.59277437    -2.23117333    -2.59766864
C      2.93129844    -2.94092069    -2.51419808
C      1.69489799    -3.73171343    -2.79413334
H      1.41681734     1.13643867     0.43004237
H      0.36447604     2.07026932    -0.64861423
H     -0.12256286     1.78617506     1.02827240
H     -0.28927080    -0.69208143     0.56324677
H     -1.39088657     0.23993551    -0.45964531
H      0.23094346    -0.13044043    -2.28708015
H      1.40488886    -1.62645937    -3.47938956
H      3.63831289    -2.76867313    -3.31760537
H      3.35659769    -3.02159748    -1.52096936
H      1.30059318    -4.33712093    -1.98669465
H      1.53196255    -4.11567319    -3.79461524
      18
Molecule      15806 -1692.57062310   CCNC(=O)C1CN1
C     -0.25408669     1.35871225     0.14166570
C      0.39670432     0.02447085    -0.22954769
N      1.10826227    -0.58896434     0.88169230
C      0.64966320    -1.68568883     1.54244821
O     -0.37033066    -2.28651557     1.23299861
C      1.49707341    -2.13878885     2.69812803
C      0.76614127    -2.54822165     3.93409898
N      1.38151820    -3.55417906     3.07281889
H      0.49161951     2.08706121     0.47897494
H     -0.76905406     1.78500488    -0.72497938
H     -0.98473161     1.22229674     0.94398723
H     -0.35949985    -0.69972346    -0.53888105
H      1.09235529     0.16091032    -1.06625252
H      1.94103421    -0.13823951     1.22576358
H      2.49607065    -1.71752691     2.78257563
H      1.24169981    -2.40640113     4.90032708
H     -0.31474242    -2.44462738     3.91582833
H      0.65211354    -3.94603005     2.47504187
      17
Molecule      15807 -1626.91430736   CCNC(=O)C1CO1
C      0.09003777     1.37752448    -0.13195420
C      0.10263101    -0.12009501     0.17925749
N      1.04106963    -0.85566900    -0.65080549
C      0.66337841    -1.83400898    -1.51203417
O     -0.47936425    -2.21599807    -1.69527885
C      1.81053211    -2.43882892    -2.28994281
C      2.61096358    -1.61294877    -3.20923060
O      3.13825107    -2.02585449    -1.94746867
H      1.07694219     1.82600443     0.02637849
H     -0.20169434     1.55562780    -1.17109608
H     -0.62058082     1.89594674     0.51930971
H      0.34532686    -0.28339096     1.23692801
H     -0.87775098    -0.56454690    -0.00684877
H      2.03456381    -0.70519167    -0.55193895
H      1.68368619    -3.49644835    -2.50822699
H      3.07027835    -2.07549950    -4.08050862
H      2.38980379    -0.55101066    -3.29792830
      18
Molecule      15808 -1692.95967897   CCNC(=O)N1CC1
C     -0.00301543     1.24983139     0.02340936
C     -0.29485902    -0.25070143    -0.06742107
N      0.05774527    -0.83533468    -1.35150640
C      1.31847519    -1.28725693    -1.60976211
O      2.20848998    -1.34728079    -0.78324811
N      1.47371172    -1.65632943    -2.97627069
C      2.52760207    -2.60756792    -3.28351348
C      1.10020870    -3.02220307    -3.37172579
H      1.06440692     1.43681991    -0.12111569
H     -0.55801430     1.81015845    -0.73672282
H     -0.29119621     1.63722899     1.00610442
H      0.27954285    -0.78811796     0.69060809
H     -1.35675152    -0.44746485     0.11661057
H     -0.52550880    -0.64359829    -2.15036131
H      3.08833369    -2.39706755    -4.18912310
H      3.10932051    -2.96782935    -2.44069248
H      0.72163694    -3.68175489    -2.59481464
H      0.60448341    -3.11249667    -4.33420939
      19
Molecule      15809 -1799.00062161   CCOC(=N)C1CC1
C      0.01087080     1.50678267    -0.18190856
C      0.00571140    -0.00007042    -0.00418965
O      0.66820183    -0.57021619    -1.14306750
C      0.76938829    -1.91421224    -1.17649239
N      0.29675884    -2.63234515    -0.23826228
C      1.48023432    -2.33191807    -2.42014148
C      2.39684606    -3.53830319    -2.39602769
C      1.08751105    -3.61868879    -3.11738261
H      1.03362764     1.89017542    -0.24166953
H     -0.51687192     1.79475406    -1.09577524
H     -0.48663744     1.98351285     0.66798040
H      0.52952906    -0.30967632     0.90625533
H     -1.01004695    -0.40443060     0.05811258
H      0.45573849    -3.62233063    -0.41612380
H      1.77527465    -1.50065108    -3.04830995
H      3.31067096    -3.48309391    -2.97639472
H      2.49614966    -4.06133938    -1.45079406
H      0.28732243    -4.19692150    -2.66767377
H      1.08727844    -3.61959340    -4.20133123
      18
Molecule      15810 -1675.11142714   CCOC(=N)C1CN1
C     -0.20054131     1.42216674    -0.38749329
C      0.03621864    -0.04187019    -0.06944132
O      0.48028542    -0.68148823    -1.27782606
C      0.75597138    -2.00050028    -1.20603736
N      0.63668622    -2.64482441    -0.11756936
C      1.19372078    -2.53522336    -2.52754056
C      0.50205473    -2.08735080    -3.77267584
N      1.87568130    -1.66424077    -3.50077697
H      0.71926778     1.90176173    -0.73477931
H     -0.96287515     1.53645476    -1.16358359
H     -0.54268705     1.94560777     0.51011467
H      0.79838503    -0.17905343     0.70405404
H     -0.87291960    -0.54064855     0.28123797
H      0.89536823    -3.62046563    -0.25085662
H      1.58362141    -3.54794949    -2.47976056
H      0.38710680    -2.79091845    -4.59210866
H     -0.29847376    -1.36290326    -3.66108558
H      1.86206606    -0.71449167    -3.13530291
      17
Molecule      15811 -1610.17988484   CCOC(=N)C1CO1
C     -0.16463780     1.47112019     0.35589664
C     -0.03216443    -0.00900968     0.05278197
O      0.72879726    -0.60351380     1.11877745
C      0.96301991    -1.92269078     1.02252272
N      0.55260204    -2.63821841     0.06069235
C      1.75311504    -2.38993650     2.20953419
C      1.18983157    -3.40244294     3.12005069
O      2.18724462    -3.74341103     2.15832909
H      0.81797762     1.94806754     0.41346969
H     -0.73970111     1.96147178    -0.43513694
H     -0.68074128     1.63127691     1.30685132
H     -1.00561370    -0.50668103    -0.00870642
H      0.48393990    -0.19262107    -0.89518822
H      0.88061568    -3.59473785     0.19938888
H      2.47413326    -1.67610278     2.60363795
H      1.51123925    -3.42754598     4.15969234
H      0.19540059    -3.79548157     2.91776187
      18
Molecule      15812 -1752.54609562   CCOC(=O)C1CC1
C     -0.20061248     1.48118926    -0.21644088
C      0.01368404    -0.00721843    -0.01983451
O      0.69846805    -0.50674767    -1.18523008
C      0.97320393    -1.82692489    -1.18136377
O      0.67813745    -2.57153698    -0.27509954
C      1.67688158    -2.23206613    -2.42440379
C      2.70001081    -3.34893504    -2.30543117
C      1.38729747    -3.62448835    -2.95879189
H      0.75443352     2.00181249    -0.33044787
H     -0.80563647     1.67466223    -1.10676262
H     -0.71994526     1.89955328     0.65089834
H      0.61929009    -0.22137865     0.86648320
H     -0.93187009    -0.54669836     0.09447173
H      1.86372364    -1.43743799    -3.13486126
H      3.58790418    -3.26924569    -2.92172420
H      2.85542884    -3.74501052    -1.30891366
H      0.66290966    -4.20523699    -2.40015850
H      1.34953677    -3.73912800    -4.03580360
      17
Molecule      15813 -1627.14523084   CCOC(=O)C1CN1
C     -0.00377651     1.47692847     0.37778605
C      0.00555404     0.01218477    -0.01298259
O     -1.35922986    -0.45816618     0.02522015
C     -1.54600343    -1.74358753    -0.30860574
O     -0.65903219    -2.50618719    -0.61996314
C     -2.98677884    -2.12293869    -0.24375794
C     -3.50390455    -2.94938483    -1.37843625
N     -3.28701706    -3.55208809    -0.06895456
H      1.01683553     1.87043311     0.36194499
H     -0.61026114     2.06314235    -0.31817224
H     -0.40909641     1.61019801     1.38465035
H      0.40364672    -0.14347600    -1.02038904
H      0.60468528    -0.59383789     0.67359020
H     -3.64308518    -1.42807883     0.26739191
H     -4.54242684    -2.83439832    -1.67431764
H     -2.80597512    -3.17674855    -2.17891811
H     -2.39553673    -4.04784353    -0.08390486
      16
Molecule      15814 -1558.63813958   CCOC(=O)C1CO1
C     -0.42496658     1.31615527     0.39969291
C      0.14709196    -0.04403585     0.05245037
O      0.37006656    -0.75219415     1.29038248
C      0.86499956    -1.99172223     1.17178684
O      1.13564255    -2.53071391     0.12694025
C      1.07641041    -2.65057120     2.50487839
C      1.58955162    -1.89159275     3.66216678
O      0.22647140    -2.27772492     3.58594602
H      0.27093346     1.88581886     1.02192742
H     -0.61160607     1.88357723    -0.51682926
H     -1.36865855     1.21499582     0.94250240
H     -0.53532635    -0.63196459    -0.56884249
H      1.09703615     0.03243738    -0.48591560
H      1.29820516    -3.71127280     2.41677488
H      2.19132393    -2.41422256     4.40397911
H      1.77944608    -0.82652067     3.55096044
      17
Molecule      15815 -1627.10758027   CCOC(=O)N1CC1
C      0.12169099     1.47139518    -0.16379958
C      0.19391055    -0.03961924    -0.05800036
O      0.56495743    -0.54778737    -1.35361904
C      0.65636827    -1.88966941    -1.43798264
O      0.47786672    -2.65412633    -0.52110996
N      0.91672147    -2.26700632    -2.75116896
C      2.11446818    -1.86633527    -3.46841954
C      1.89491963    -3.28937993    -3.05123983
H      1.08842097     1.88989483    -0.45814859
H     -0.62405732     1.77552715    -0.90350036
H     -0.15783047     1.89747332     0.80429817
H      0.93585651    -0.36367279     0.67884214
H     -0.76679031    -0.47612924     0.23239931
H      1.96667251    -1.56753788    -4.50206939
H      2.85729285    -1.28909549    -2.92475972
H      2.48072168    -3.67396873    -2.22097936
H      1.58959098    -4.03002424    -3.78425999
      18
Molecule      15816 -1725.99868002   COCC(=O)C1CC1
C      0.00186868     1.39319330    -0.06352285
O      0.01145072    -0.01249165     0.02178144
C      0.62105809    -0.61768333    -1.07444889
C      0.60474125    -2.13576023    -0.93399934
O      0.11691019    -2.69865109     0.01854467
C      1.23930974    -2.87169299    -2.06666180
C      1.95746702    -4.17158496    -1.73407103
C      0.64481987    -4.22298986    -2.43612838
H      1.02149122     1.80820523    -0.10830108
H     -0.55087162     1.74646152    -0.94870507
H     -0.49313577     1.76787196     0.83509992
H      0.11751791    -0.35665704    -2.02528923
H      1.67385489    -0.29629485    -1.19315743
H      1.64595537    -2.26759877    -2.87106839
H      2.86118399    -4.39321084    -2.28980624
H      1.97227463    -4.43913363    -0.68375843
H     -0.21963303    -4.52488348    -1.85600131
H      0.61988701    -4.48110888    -3.48846472
      17
Molecule      15817 -1600.78042050   COCC(=O)C1CN1
C      0.16418895     1.40706758    -0.16324207
O     -0.12900444     0.04771652     0.06788375
C      0.70359622    -0.53123391     1.02099724
C      0.36373176    -2.00069570     1.21327653
O     -0.46320015    -2.58452070     0.55070787
C      1.13769783    -2.69858934     2.28981056
C      0.34042588    -3.55904867     3.22350449
N      1.20333998    -4.16600494     2.22082956
H      1.19147545     1.54557009    -0.53546563
H     -0.53802044     1.76343708    -0.91974010
H      0.04428729     2.01229531     0.74917043
H      1.77119532    -0.46942973     0.73338785
H      0.62814599    -0.02761907     2.00397069
H      2.03222296    -2.20507381     2.66011477
H      0.67314292    -3.66009022     4.25250982
H     -0.73455560    -3.58046116     3.06771579
H      0.62568519    -4.44290397     1.42528658
      16
Molecule      15818 -1533.90297133   COCC(=O)C1CO1
C      0.40144265     0.34581838     0.58929867
O     -0.95220946     0.53606906     0.22149750
C     -1.70447288    -0.63779611     0.17865539
C     -1.41392729    -1.51466421    -1.04220628
O     -0.62347464    -1.20906497    -1.90329223
C     -2.19203936    -2.79880226    -1.15225902
C     -2.14866051    -3.81383543    -0.07840044
O     -3.29063381    -2.98908145    -0.25585400
H      0.94669167    -0.24843025    -0.15225037
H      0.85252435     1.33843759     0.65293656
H      0.48050542    -0.14172694     1.57421939
H     -1.59005908    -1.23953155     1.09760865
H     -2.76280829    -0.35376222     0.13357958
H     -2.34610365    -3.13808120    -2.17543109
H     -2.27329078    -4.86082550    -0.34874225
H     -1.56430033    -3.62769067     0.82091268
      17
Molecule      15819 -1605.11902097   COCC(=O)N1CC1
C     -0.61573591     0.36361556     0.44007206
O      0.37622883     0.15505036     1.43285555
C      1.57603023    -0.41342259     0.93032303
C      1.36834241    -1.91188368     0.69747675
O      0.95877592    -2.36208233    -0.35190242
N      1.68728470    -2.70677371     1.79003505
C      1.05683046    -2.61470038     3.09693672
C      0.87881323    -3.82164369     2.21942723
H     -0.91815957    -0.57088856    -0.04764527
H     -1.47629209     0.80652053     0.94681364
H     -0.25757336     1.05787102    -0.33445161
H      1.87337607     0.05337208    -0.01807871
H      2.34574257    -0.23720149     1.68613720
H      1.72657714    -2.66293376     3.95121598
H      0.22238871    -1.92742504     3.19707538
H     -0.07472603    -3.95770654     1.71659521
H      1.41530286    -4.73649141     2.45308352
      18
Molecule      15820 -1734.71164900   OCCC(=O)C1CC1
O     -0.15150445     1.44761371     0.05413191
C      0.02235652     0.03839494     0.00216132
C     -1.36375106    -0.58631121     0.01970937
C     -1.34455668    -2.10254273    -0.03093459
O     -0.30510446    -2.73167735    -0.08022142
C     -2.67256800    -2.78178790    -0.01705507
C     -2.80052207    -4.08020481    -0.80211496
C     -2.75956537    -4.13003125     0.68517061
H      0.71943106     1.85469897     0.04312353
H      0.55530762    -0.27377715    -0.90704115
H      0.60419755    -0.33285273     0.85759390
H     -1.90919760    -0.26869032     0.91877857
H     -1.95741641    -0.21105920    -0.82495171
H     -3.54333199    -2.13738721     0.02845609
H     -3.74110889    -4.25884016    -1.31010481
H     -1.90988702    -4.39081176    -1.33612186
H     -1.84146144    -4.47398154     1.14740069
H     -3.67110787    -4.34403723     1.23102557
      17
Molecule      15821 -1609.63771665   OCCC(=O)C1CN1
O      0.00555731     1.41642489     0.39655283
C      0.05121314     0.06125273    -0.02390840
C     -1.34783690    -0.50809044     0.15540326
C     -1.46534326    -1.96264949    -0.24310224
O     -0.50728219    -2.62785650    -0.58861072
C     -2.83463065    -2.56752337    -0.19490671
C     -3.25143356    -3.35105893    -1.40444419
N     -2.92237719    -4.03470387    -0.16308621
H      0.88742707     1.78775988     0.30247461
H      0.35428176    -0.02927755    -1.07708263
H      0.76611310    -0.52753580     0.56745135
H     -1.66085779    -0.40814605     1.20389655
H     -2.07565226     0.08040266    -0.41914604
H     -3.59035095    -2.03629242     0.37608224
H     -4.30121834    -3.36082261    -1.68305368
H     -2.54231226    -3.39300549    -2.22650320
H     -1.96418468    -4.38148554    -0.23170233
      16
Molecule      15822 -1541.89304940   OCCC(=O)C1CO1
O      0.14190767     0.62627437     1.28118624
C     -0.02196849    -0.04124772     0.03905937
C     -1.26526786    -0.90935099     0.16010852
C     -1.55833910    -1.69095234    -1.10219076
O     -0.91392241    -1.57089518    -2.12167631
C     -2.72430937    -2.64435285    -1.07872015
C     -2.84162090    -3.69075694    -0.04124634
O     -3.66273952    -2.53400771    -0.00718132
H      0.91137976     1.19866600     1.21236655
H     -0.14646177     0.66621377    -0.79260534
H      0.84692396    -0.67041667    -0.20319731
H     -1.16472182    -1.59242203     1.01272945
H     -2.14264250    -0.29463068     0.39693994
H     -3.14467902    -2.84564438    -2.06273439
H     -3.34321233    -4.62217019    -0.29818827
H     -2.09169084    -3.76250093     0.74438444
      17
Molecule      15823 -1613.27601656   OCCC(=O)N1CC1
O     -0.19257390     1.38740316    -0.06094516
C     -0.06151729    -0.02671909    -0.09577666
C     -1.43086708    -0.60881361     0.22301517
C     -1.43954092    -2.12579464     0.18784001
O     -0.47372420    -2.79523249    -0.10992842
N     -2.63823346    -2.70145017     0.61448509
C     -3.90724514    -2.60398533    -0.08576582
C     -3.17115873    -3.90681926     0.02783854
H      0.66764444     1.76986299    -0.25595726
H      0.27015098    -0.38195522    -1.08134672
H      0.67238125    -0.38687679     0.63898876
H     -1.76862150    -0.26988671     1.20863189
H     -2.16828967    -0.22299932    -0.49230107
H     -4.78064493    -2.40960952     0.53063539
H     -3.91527659    -2.11766463    -1.05869404
H     -2.66668544    -4.28766717    -0.85601165
H     -3.51797745    -4.66257787     0.72642616
      22
Molecule      15824 -2030.63821198   CC(CCO)C1CC1
C      0.19173205     1.43050599     0.11218617
C     -0.04666595    -0.08424458     0.00445339
C     -1.54005559    -0.45577890     0.04047032
C     -2.25559904    -0.10814791     1.34051886
O     -3.57573506    -0.62843487     1.25586305
C      0.60120134    -0.63514733    -1.25495146
C      2.07188342    -0.96271549    -1.28679720
C      1.04730518    -2.07216453    -1.32986886
H      1.25976311     1.65940189     0.04483867
H     -0.31475241     1.96206445    -0.70241569
H     -0.17875581     1.84068455     1.05644001
H      0.44314897    -0.56774403     0.86353665
H     -2.06499111     0.03400196    -0.79023303
H     -1.64678333    -1.53490434    -0.11885315
H     -1.70970191    -0.54765286     2.19281003
H     -2.27425560     0.98158880     1.49393105
H     -4.04809482    -0.37904470     2.05536749
H      0.19147447    -0.22052500    -2.17433087
H      2.63559769    -0.74474026    -2.18725540
H      2.63875015    -0.83713460    -0.36938971
H      0.93116458    -2.68470827    -0.44111015
H      0.90996933    -2.61341933    -2.25944800
      20
Molecule      15825 -1842.95954244   CC(CCO)C1CO1
C      0.08632218     1.77390898    -0.00515758
C      0.03187126     0.23875750     0.04606540
C      0.63951545    -0.43435732    -1.19748603
C     -0.12446443    -0.18011082    -2.49138859
O      0.50594519    -0.93726962    -3.51446079
C      0.74112746    -0.25885930     1.28904175
C      0.03451365    -0.52937213     2.54641705
O      0.46261857    -1.59866248     1.69905942
H      1.11920900     2.12603887    -0.11030004
H     -0.48534158     2.17088670    -0.84826108
H     -0.32429413     2.21229200     0.91014995
H     -1.01721559    -0.07662684     0.13041118
H      1.67777547    -0.10376352    -1.33211813
H      0.67105691    -1.51684535    -1.03326990
H     -1.17766641    -0.48202709    -2.36325843
H     -0.12124381     0.89241969    -2.74031215
H      0.04207191    -0.77126031    -4.34015136
H      1.79932083     0.00834676     1.35224407
H      0.55811826    -0.44756253     3.49802388
H     -1.04356543    -0.37884363     2.59710402
      21
Molecule      15826 -1900.96463523   CC(CCO)N1CC1
C      0.21448604     1.57607632     0.00532573
C      0.08850602     0.04572471    -0.07510210
C      0.72806629    -0.60918774     1.15727057
C      0.83312649    -2.12579910     1.06414925
O      1.49307639    -2.58302844     2.23894613
N     -1.26612444    -0.50941807    -0.24177011
C     -2.43515803     0.17951257     0.28682841
C     -2.20501627     0.07365918    -1.18320011
H      1.27211732     1.85513959    -0.01965145
H     -0.27362532     2.08121418    -0.83344909
H     -0.20472345     1.97068869     0.93652518
H      0.63881770    -0.28733209    -0.96633920
H      1.73422184    -0.19975869     1.30477814
H      0.14826706    -0.34810014     2.05151843
H     -0.16971770    -2.56030254     0.96596070
H      1.40046853    -2.40199244     0.15908346
H      1.48802006    -3.54423652     2.22672147
H     -3.16981463    -0.45104606     0.78084407
H     -2.31771156     1.16544128     0.73040933
H     -1.93599978     0.98979599    -1.70556366
H     -2.76750580    -0.63621519    -1.78474045
      24
Molecule      15827 -2220.09336083   CCCC(C)C1CC1
C     -0.07226113     1.53571651    -0.24436701
C     -0.00063462     0.02768900     0.01436889
C     -1.38309889    -0.63537104     0.04116181
C     -1.37596422    -2.16810825     0.20038797
C     -0.78644426    -2.62065839     1.54509789
C     -2.77755315    -2.72749937     0.02046021
C     -3.34538301    -2.96394769    -1.35527882
C     -2.99091815    -4.13624983    -0.47065119
H      0.92472306     1.98736596    -0.26181469
H     -0.55267850     1.75029945    -1.20557092
H     -0.65344728     2.04331881     0.53377005
H      0.61301298    -0.44770838    -0.76302728
H      0.52042695    -0.14928154     0.96276275
H     -1.98091635    -0.19485857     0.85283242
H     -1.91144955    -0.38807235    -0.88905997
H     -0.74975298    -2.58505814    -0.60330764
H     -1.35985073    -2.20174724     2.38106072
H     -0.81778344    -3.71092431     1.63499139
H      0.25388731    -2.30478950     1.66470856
H     -3.48718710    -2.37867891     0.76887799
H     -4.39344228    -2.74851575    -1.53228910
H     -2.70376044    -2.76545279    -2.20826758
H     -2.11333460    -4.71826193    -0.73473429
H     -3.79685284    -4.72230924    -0.04263023
      22
Molecule      15828 -2031.43263897   CCCC(C)C1CO1
C      0.01440652     1.61913332    -0.13467606
C     -0.02324961     0.09148016    -0.02914274
C      0.63600932    -0.59861134    -1.22895103
C      0.71171048    -2.13906164    -1.14271364
C     -0.67152471    -2.80062454    -1.18666904
C      1.63865630    -2.64058813    -2.23876719
C      1.50130831    -3.91392070    -2.95735921
O      1.12517155    -2.68039933    -3.57535942
H      1.04486779     1.98731418    -0.19126366
H     -0.50851783     1.96601151    -1.03281067
H     -0.46119037     2.09140582     0.73061768
H      0.48303487    -0.22455710     0.89313493
H     -1.06520944    -0.23484097     0.06880580
H      0.10889842    -0.32308240    -2.15213208
H      1.65636561    -0.20528135    -1.33697122
H      1.19604356    -2.39619815    -0.18832290
H     -1.34492297    -2.35836343    -0.44881336
H     -1.11991640    -2.67754679    -2.17723081
H     -0.61261393    -3.87097273    -0.96812319
H      2.64666446    -2.22177108    -2.18275916
H      2.38803098    -4.39210345    -3.37253048
H      0.67915323    -4.58873357    -2.73065118
      23
Molecule      15829 -2092.46107238   CCCC(C)N1CC1
C      0.05212134     1.52524400     0.05481594
C      0.02966513    -0.00512707    -0.00817512
C     -1.39573344    -0.56803217    -0.02735670
C     -1.51404045    -2.09919553     0.00141028
C     -2.98201733    -2.52500019     0.09084473
N     -0.92744398    -2.67823110    -1.21245859
C      0.47559854    -3.07568606    -1.16245435
C     -0.60215085    -4.09988364    -1.16345734
H      1.07652980     1.91080821     0.06379807
H     -0.46042080     1.96329827    -0.80898444
H     -0.45061319     1.89297569     0.95654666
H      0.57016307    -0.33843705    -0.90046138
H      0.57350043    -0.41314403     0.85466967
H     -1.94413055    -0.17308592     0.83858059
H     -1.91920650    -0.20251114    -0.92051116
H     -0.98574819    -2.47559917     0.90021529
H     -3.53444053    -2.17080744    -0.78520106
H     -3.07641313    -3.61420546     0.13142320
H     -3.45141084    -2.11022264     0.98798557
H      1.05819647    -2.88011378    -2.05861316
H      1.01654154    -2.93169397    -0.22856445
H     -0.77395439    -4.63311038    -0.22906492
H     -0.82728593    -4.67150102    -2.05942533
      22
Molecule      15830 -2034.78228451   CCCC(O)C1CC1
C     -0.00791086     1.54553135    -0.08514007
C     -0.00113968     0.01809802     0.01348354
C     -1.40383495    -0.59477262    -0.03942067
C     -1.41596374    -2.12027599     0.12816758
O     -0.80707270    -2.51548874     1.35961294
C     -2.80864508    -2.69650109    -0.01924402
C     -3.31412867    -3.13464706    -1.37206362
C     -2.99097832    -4.16059610    -0.31512682
H      1.00775386     1.95200756    -0.04845809
H     -0.46761772     1.88354083    -1.02092584
H     -0.57443835     1.99407649     0.73898529
H      0.60326975    -0.39953341    -0.80294757
H      0.48511963    -0.29857353     0.94220375
H     -2.03089326    -0.15189961     0.75026618
H     -1.89169841    -0.34215243    -0.99001486
H     -0.77200029    -2.56696686    -0.64161873
H     -1.38056028    -2.21774214     2.07456411
H     -3.54699078    -2.24045120     0.63921262
H     -4.35424851    -2.95230186    -1.61846356
H     -2.63849878    -3.04610905    -2.21702112
H     -2.09480756    -4.75869625    -0.44140621
H     -3.81144600    -4.68605074     0.16079417
      21
Molecule      15831 -1909.90037007   CCCC(O)C1CN1
C     -0.40911049     1.44151911     0.21481995
C      0.06548223     0.00491706    -0.01628987
C      0.76882182    -0.59899865     1.20321424
C      1.30828077    -2.01404997     0.95950804
O      2.22474279    -2.05316582    -0.13631126
C      1.92274004    -2.60662243     2.21076914
C      1.15963418    -3.57687392     3.03591068
N      2.31076560    -4.02221425     2.23517426
H      0.43126400     2.10421733     0.45077992
H     -0.90850809     1.84291570    -0.67249696
H     -1.11701847     1.49914425     1.04946009
H     -0.79208917    -0.62649349    -0.28459677
H      0.74960486    -0.03465244    -0.87040404
H      1.60686873     0.04775887     1.50504780
H      0.08322753    -0.62729615     2.06064940
H      0.48219021    -2.66266597     0.63640917
H      3.02338819    -1.58454753     0.13207051
H      2.63756446    -1.95404806     2.71445391
H      1.30541220    -3.61512153     4.11169116
H      0.15694959    -3.84079058     2.70744548
H      1.99482610    -4.46958611     1.37713564
      20
Molecule      15832 -1849.19196649   CCCC(O)C1CO1
C     -0.09675117     1.57567003    -0.09182238
C     -0.02486939     0.04763441    -0.03970781
C      0.75427634    -0.55628378    -1.21139226
C      0.78228235    -2.09233912    -1.19028720
O     -0.52236252    -2.64748100    -1.21062145
C      1.59755972    -2.64010006    -2.35344991
C      1.37061424    -3.98511847    -2.88758594
O      0.84470964    -2.82810971    -3.56094510
H      0.90314409     2.02401486    -0.07085736
H     -0.59102613     1.91799830    -1.00796887
H     -0.65826684     1.97678901     0.75773897
H      0.44300896    -0.26689623     0.90306311
H     -1.03352597    -0.37830017    -0.03538105
H      0.31357616    -0.22905644    -2.16369063
H      1.78815406    -0.18347778    -1.20536876
H      1.24132574    -2.42998386    -0.25090323
H     -0.80576119    -2.60254965    -2.13498746
H      2.57504143    -2.18064904    -2.50397379
H      2.17143291    -4.49828217    -3.41631421
H      0.62320362    -4.61879675    -2.41728461
      22
Molecule      15833 -2031.82985246   CCOC(C)C1CC1
C      0.04529872     1.46424446    -0.17475993
C      0.03680499    -0.02404643     0.13429833
O     -1.25200838    -0.52930073    -0.15012198
C     -1.40110639    -1.93639042    -0.01296771
C     -1.55619706    -2.34746231     1.45590594
C     -2.60444337    -2.36230986    -0.83575260
C     -3.81292383    -1.46991848    -0.96037570
C     -2.91984497    -1.71093630    -2.15462019
H      1.02984000     1.89211300     0.03714538
H     -0.19156628     1.64001164    -1.22801546
H     -0.69815046     1.98624102     0.43443053
H      0.79100029    -0.54965235    -0.47519701
H      0.30302750    -0.19130269     1.18975476
H     -0.50360245    -2.42854503    -0.42772579
H     -2.43885454    -1.86719929     1.88846333
H     -1.67773810    -3.43257463     1.53740020
H     -0.68117110    -2.06722025     2.04949016
H     -2.79979396    -3.42901732    -0.76581900
H     -4.79571161    -1.92804804    -0.94399196
H     -3.75642384    -0.49266730    -0.49626941
H     -2.28457202    -0.88918368    -2.46266094
H     -3.28680938    -2.33554155    -2.96173737
      21
Molecule      15834 -1908.04607959   CCOC(C)C1CN1
C      0.12497452     1.25102264    -0.52068357
C      0.02720170    -0.11040772     0.14730496
O     -1.14974351    -0.74904944    -0.31278569
C     -1.32294459    -2.09460792     0.10933725
C     -1.80624218    -2.19089365     1.55959519
C     -2.30820917    -2.75023540    -0.84473676
C     -3.43508586    -1.98279761    -1.42487556
N     -2.29973296    -2.40880305    -2.27048204
H      1.02256823     1.77674022    -0.18166591
H      0.17463699     1.14510416    -1.60824184
H     -0.74804450     1.86241416    -0.27534066
H      0.90821078    -0.72656785    -0.09668540
H      0.00602801     0.00561584     1.24156085
H     -0.35612987    -2.62033254     0.01774404
H     -1.07264401    -1.77795761     2.25778075
H     -2.74763877    -1.64701227     1.67977699
H     -1.97302464    -3.23716684     1.83543846
H     -2.45007530    -3.81077084    -0.64473209
H     -4.37843867    -2.47766798    -1.63763389
H     -3.50938662    -0.93065233    -1.16891791
H     -1.68598656    -1.60348921    -2.38389905
      20
Molecule      15835 -1842.96330750   CCOC(C)C1CO1
C      0.06825772     1.59524773    -0.01618418
C      0.17662627     0.08069500    -0.08235918
O      0.66455517    -0.38240788     1.16239095
C      0.69937321    -1.79302963     1.31373244
C      1.83802300    -2.45164985     0.52985152
C      0.85362956    -2.03928630     2.79985755
C     -0.29288692    -2.33105973     3.66286801
O      0.59294466    -3.37257012     3.23674211
H      1.04739257     2.04045367     0.18220021
H     -0.30790496     1.99247616    -0.96375019
H     -0.61292924     1.89702733     0.78439823
H     -0.80889505    -0.36905985    -0.29111973
H      0.84643126    -0.21466784    -0.90462582
H     -0.26100951    -2.22957141     0.99206731
H      1.70620010    -2.33819404    -0.54951536
H      2.79792081    -2.00549787     0.80963299
H      1.86823343    -3.52110033     0.75737243
H      1.73580785    -1.57596297     3.24487369
H     -0.25040998    -2.08762512     4.72323357
H     -1.29267877    -2.36405174     3.23204025
      22
Molecule      15836 -2027.50882226   COCC(C)C1CC1
C      0.12664868     1.32687148     0.05694503
O     -0.01620188    -0.06992104    -0.00748006
C      0.67724273    -0.64602376    -1.09470066
C      0.43799995    -2.15707435    -1.10088884
C     -1.05317122    -2.48642302    -1.25095925
C      1.26943872    -2.81375592    -2.18766175
C      2.72879685    -3.12568374    -1.96669946
C      1.71990182    -4.24536464    -2.04975203
H      1.18065180     1.62651634     0.17467158
H     -0.26812919     1.82168031    -0.84519913
H     -0.43740963     1.67648894     0.92546562
H      0.32951127    -0.20430901    -2.04663499
H      1.75674224    -0.43421955    -1.01567695
H      0.78207059    -2.53715200    -0.12883681
H     -1.22243348    -3.56562876    -1.18913458
H     -1.63810743    -1.99283008    -0.47171869
H     -1.42975251    -2.14492646    -2.22302203
H      1.00194503    -2.50273496    -3.19597545
H      3.42043496    -2.99142456    -2.79109561
H      3.15250491    -2.90073599    -0.99292493
H      1.46967354    -4.76753619    -1.13165710
H      1.72058104    -4.87658778    -2.93148763
      20
Molecule      15837 -1838.91210637   COCC(C)C1CO1
C      0.17706636     1.39032985     0.05425067
O      0.03738927    -0.00915423     0.02188886
C      0.67803382    -0.65163145     1.10246481
C      0.52323385    -2.16843079     0.94003321
C      1.21824104    -2.66178254    -0.33385528
C      1.00866999    -2.84291294     2.21028554
C      1.68057882    -4.14681978     2.26251005
O      2.42469022    -2.93561853     2.41188909
H      1.23408050     1.69715051     0.01017063
H     -0.34437457     1.79240972    -0.81792420
H     -0.26639942     1.82507980     0.96443668
H      1.74844633    -0.38653791     1.13395692
H      0.23343445    -0.32269593     2.05807060
H     -0.55457141    -2.36817788     0.86222570
H      0.93878501    -2.02315948    -1.17387736
H      2.30558192    -2.62471966    -0.21421513
H      0.93239682    -3.68893712    -0.57779282
H      0.46939229    -2.53602306     3.10986786
H      1.59559943    -4.75617560     3.16155441
H      1.87317085    -4.70024554     1.34635163
      21
Molecule      15838 -1899.71777391   COCC(C)N1CC1
C      1.02684662     1.41428166    -0.18056906
O      1.10001252     0.01589066    -0.05110494
C      0.03421828    -0.65238969    -0.68993077
C      0.19308953    -2.15573007    -0.45854270
C      0.07603387    -2.51393472     1.02176986
N     -0.85041984    -2.84013522    -1.22297544
C     -0.54594142    -3.14946406    -2.61680183
C     -0.58198636    -4.22538523    -1.58902517
H      1.06040361     1.72995951    -1.23575945
H      0.10495500     1.81914313     0.26658250
H      1.88823819     1.83848126     0.34145381
H     -0.93791689    -0.31787298    -0.29092589
H      0.03606300    -0.43620075    -1.77154546
H      1.20069394    -2.43918646    -0.81647449
H      0.25659934    -3.58110174     1.18231712
H      0.80434987    -1.94411752     1.60273408
H     -0.92894576    -2.28034768     1.38806744
H     -1.36395848    -3.02689716    -3.32090480
H      0.43319833    -2.86648773    -3.00123290
H      0.37360223    -4.65577176    -1.29233284
H     -1.42598050    -4.90641863    -1.52677054
      20
Molecule      15839 -1839.80881740   COCC(O)C1CC1
C      0.88759244     1.14088856    -0.00862112
O      0.92817088    -0.24207666    -0.26197972
C     -0.05868563    -0.66207009    -1.17515944
C      0.04389238    -2.17717474    -1.37528946
O     -1.08008379    -2.61857547    -2.13582814
C      1.35607027    -2.60181993    -1.99007610
C      2.53677356    -2.94616404    -1.12025620
C      1.81091477    -4.03503327    -1.86587945
H      1.06559465     1.72971587    -0.92286586
H     -0.08179900     1.45128801     0.41296511
H      1.67548528     1.36615024     0.71442141
H     -1.06896011    -0.42174593    -0.80725221
H      0.06470232    -0.15017938    -2.14817730
H     -0.06331287    -2.65607757    -0.39442760
H     -0.89074973    -2.44742458    -3.06433451
H      1.58425851    -2.09779535    -2.92902787
H      3.52289873    -2.65271897    -1.46204928
H      2.40299943    -2.87840723    -0.04672391
H      1.17749299    -4.71016841    -1.30037555
H      2.30104153    -4.49498331    -2.71680385
      19
Molecule      15840 -1719.22785285   COCC(O)C1CN1
C      0.26440856     1.32490300    -0.08123844
O      0.11291397    -0.07427735     0.00835920
C      0.61185583    -0.62119103     1.21511237
C      0.50295318    -2.14076864     1.08558831
O      1.15714633    -2.56405814    -0.09919190
C      1.13505437    -2.84161739     2.27111062
C      1.66385421    -4.21772306     2.13974486
N      2.58714245    -3.07346944     2.29027544
H      1.32156162     1.62351255    -0.01384979
H     -0.13290584     1.63557012    -1.05035404
H     -0.29206311     1.84241993     0.71442835
H      1.66454484    -0.33137213     1.36270173
H      0.03239678    -0.26116710     2.07990982
H     -0.56793651    -2.40176144     1.04188107
H      0.93543331    -1.90381615    -0.76767658
H      0.72127894    -2.53327810     3.22995329
H      1.62752694    -4.89366153     2.98929155
H      1.59409844    -4.68888211     1.16471157
H      2.94125165    -2.84535395     1.36232858
      18
Molecule      15841 -1655.22314203   COCC(O)C1CO1
C     -0.17542553     1.27943673     0.70363089
O     -0.16228930    -0.12715425     0.77269205
C      1.04513940    -0.69322648     0.31332311
C      0.95053576    -2.21588484     0.46393180
O      2.08145719    -2.83536292    -0.11320368
C      0.80604012    -2.61038660     1.92514680
C      1.19225970    -3.94168833     2.39591160
O      2.06221329    -2.81353793     2.59581622
H     -0.04556600     1.63654855    -0.32980537
H     -1.14602173     1.61709999     1.07497772
H      0.61842061     1.72532668     1.32305087
H      1.22448534    -0.44897644    -0.74506584
H      1.90458829    -0.31543426     0.89403103
H      0.06738726    -2.55893155    -0.08859330
H      2.76393068    -2.81376220     0.57361893
H      0.07759607    -2.03380579     2.49095167
H      0.74703527    -4.34329596     3.30386201
H      1.55177912    -4.67359786     1.67666719
      20
Molecule      15842 -1845.48338553   OCCC(O)C1CC1
O     -0.10015417     1.41678385    -0.14133374
C      0.01605890     0.00914357     0.01849098
C     -1.38437601    -0.58451659    -0.05327914
C     -1.40520625    -2.10640179     0.12878302
O     -0.80413128    -2.49278881     1.36779751
C     -2.80127148    -2.67231897    -0.02118331
C     -3.30034496    -3.12316268    -1.37207428
C     -2.99173954    -4.13858973    -0.30098857
H      0.77603660     1.80059153    -0.04449239
H      0.64463420    -0.43065358    -0.77405004
H      0.47535737    -0.25366471     0.98129561
H     -2.00663361    -0.11413882     0.72082939
H     -1.83744300    -0.32629773    -1.01735394
H     -0.76117862    -2.56748101    -0.63238045
H     -1.37988875    -2.18600410     2.07717515
H     -3.53989756    -2.20219097     0.62661887
H     -4.33727447    -2.93535692    -1.62726375
H     -2.61860206    -3.04890730    -2.21343949
H     -2.09904148    -4.74450582    -0.41381311
H     -3.81895909    -4.65208025     0.17618347
      19
Molecule      15843 -1720.50734466   OCCC(O)C1CN1
O     -0.01140624     1.20372391    -0.68854297
C      0.03488956    -0.06165783    -0.04487796
C     -1.36674310    -0.65596205    -0.09212866
C     -1.46256417    -2.02305536     0.59235498
O     -1.03760754    -1.96670677     1.95641967
C     -2.85211218    -2.61270963     0.47148796
C     -3.14034258    -3.65394546    -0.54687317
N     -3.09426524    -4.00080358     0.88208059
H      0.85691128     1.60951118    -0.61222423
H      0.74143624    -0.74087074    -0.55089784
H      0.35927055     0.02519931     1.00115146
H     -2.06314144     0.04504025     0.38774973
H     -1.68531666    -0.74767343    -1.13713355
H     -0.74971192    -2.71502119     0.12273136
H     -1.69274273    -1.45762222     2.44758033
H     -3.65628400    -1.93129412     0.75269208
H     -4.12387010    -3.71472457    -1.00376508
H     -2.32351541    -3.97026272    -1.19155206
H     -2.20636945    -4.44191489     1.11270944
      18
Molecule      15844 -1659.74811281   OCCC(O)C1CO1
O     -0.16593610     1.45653701     0.10909850
C     -0.01105329     0.04461596     0.09062808
C     -1.39878650    -0.57190324    -0.02014775
C     -1.36251068    -2.10486667    -0.07462097
O     -0.71081528    -2.66173424     1.05557344
C     -2.76846466    -2.67564988    -0.19915624
C     -3.08692044    -4.03488077     0.24387333
O     -3.42322841    -2.89768156     1.05774621
H      0.69878624     1.84960711     0.25790056
H      0.60578177    -0.27722107    -0.76570596
H      0.47870929    -0.32368797     1.00210786
H     -2.00502459    -0.25019492     0.83575712
H     -1.88931527    -0.18425242    -0.92174029
H     -0.77755966    -2.42247473    -0.94868741
H     -1.36746489    -2.64044260     1.76654696
H     -3.40053921    -2.21387404    -0.95816630
H     -3.93836153    -4.55738914    -0.18750153
H     -2.29061605    -4.66008666     0.63940004
      16
Molecule      15845 -1641.32129725   CC1CC(=O)C1C#C
C     -0.29266763     1.50870071    -0.05014150
C      0.01855246     0.01786561    -0.03206178
C      1.23864814    -0.38876867    -0.91672479
C      2.07495217    -0.51495152     0.36239774
O      3.24214322    -0.53696025     0.60274202
C      0.79514131    -0.47905345     1.25356780
C      0.79204351     0.29490094     2.47084064
C      0.80155380     0.96076562     3.47217968
H      0.60829270     2.10621102     0.12678108
H     -0.70656354     1.80136910    -1.02039842
H     -1.01669712     1.76986467     0.72664498
H     -0.88561762    -0.56270552    -0.22460926
H      1.12316723    -1.35578429    -1.41706681
H      1.59731740     0.34143242    -1.64665655
H      0.52166320    -1.52221418     1.46225618
H      0.81517155     1.54195463     4.36077368
      15
Molecule      15846 -1558.18507774   CC1CC(=O)C1C#N
C     -0.30871289     1.50006121    -0.00741200
C      0.01603775     0.01179269    -0.03166393
C      1.26182944    -0.35794923    -0.89883001
C      2.06582839    -0.55355179     0.38880306
O      3.22111151    -0.62398426     0.66330476
C      0.76032603    -0.52762055     1.25194348
C      0.74126853     0.24361981     2.47618926
N      0.72761140     0.88564092     3.43790081
H      0.57856875     2.10042366     0.22148185
H     -0.68831791     1.81944898    -0.98274982
H     -1.06577775     1.72938774     0.74760440
H     -0.87634016    -0.57124082    -0.26469843
H      1.15923314    -1.29537548    -1.45490970
H      1.64320005     0.40959493    -1.57696135
H      0.47172779    -1.56333322     1.46557768
      15
Molecule      15847 -1536.81524278   CC1NC(=O)C1C#C
C     -0.06506819     1.56794216    -0.11845575
C      0.02521820     0.05710191     0.00295140
N      1.05910834    -0.58433497    -0.82065142
C      1.78506296    -1.13061832     0.20186951
O      2.77573289    -1.80236237     0.24616476
C      0.77490655    -0.54463006     1.25522069
C      1.30168696     0.35854690     2.24966748
C      1.74902731     1.11315419     3.07184657
H      0.90722790     2.03385071     0.05935200
H     -0.41228224     1.85091249    -1.11773906
H     -0.77623281     1.96633930     0.61137449
H     -0.96120634    -0.40064081    -0.13564981
H      1.16776456    -0.66387111    -1.82128181
H      0.20572210    -1.35387877     1.72297310
H      2.15071374     1.77085415     3.80244714
      15
Molecule      15848 -1522.41515548   CC1OC(=N)C1C#C
C     -0.29922434     1.49287926    -0.05108186
C      0.09672202     0.03716181    -0.01757396
O      1.32412978    -0.22283801    -0.78231936
C      1.99383716    -0.67978444     0.32729237
N      3.16812489    -1.08331873     0.47657608
C      0.79399559    -0.53007219     1.26395458
C      0.93513303     0.32105203     2.42469187
C      1.03853489     1.03395854     3.38624890
H      0.50069060     2.12594126     0.34022645
H     -0.52245702     1.79627027    -1.07800080
H     -1.19348053     1.65197534     0.55938353
H     -0.70166226    -0.60986469    -0.39180981
H      3.68945881    -1.04930300    -0.40109223
H      0.39667554    -1.50860908     1.55103326
H      1.14548706     1.65838313     4.23870369
      14
Molecule      15849 -1438.57800789   CC1OC(=N)C1C#N
C     -0.30020105     1.49641747    -0.02161664
C      0.09949821     0.04148767    -0.01089926
O      1.33072696    -0.20608129    -0.77386186
C      1.99699166    -0.68537140     0.32652174
N      3.16343109    -1.10052699     0.48623630
C      0.79366047    -0.54644640     1.26054676
C      0.93923604     0.31546420     2.41892613
N      1.03334006     1.01592322     3.33299066
H      0.49898241     2.12967678     0.37183765
H     -0.52731194     1.81016660    -1.04420488
H     -1.19358138     1.64584174     0.59246391
H     -0.69528276    -0.60492112    -0.39207604
H      3.70499656    -1.06270847    -0.37841868
H      0.39487066    -1.51647123     1.56726488
      14
Molecule      15850 -1473.59240875   CC1OC(=O)C1C#C
C     -0.27913101     1.50422662    -0.06662509
C      0.07320150     0.03776113    -0.01593375
O      1.29391577    -0.26403176    -0.78343342
C      1.96486122    -0.71167822     0.31710044
O      3.08273898    -1.09842192     0.39338604
C      0.75377963    -0.52859388     1.26781386
C      0.92326984     0.31782532     2.42532831
C      1.06652430     1.02781682     3.38406644
H      0.54210435     2.11850150     0.31052758
H     -0.50019814     1.80137347    -1.09550167
H     -1.16355306     1.69741561     0.54807440
H     -0.73945920    -0.59230091    -0.38583602
H      0.35207692    -1.50628607     1.55339708
H      1.20170418     1.64983852     4.23443838
      13
Molecule      15851 -1388.92820369   CC1OC(=O)C1C#N
C     -0.27573138     1.51014428    -0.03474745
C      0.07773338     0.04359411    -0.00508368
O      1.30020716    -0.24919050    -0.77516057
C      1.97056467    -0.71943937     0.31183028
O      3.08094883    -1.12056072     0.39045023
C      0.75714305    -0.54450364     1.26668815
C      0.93353632     0.31132341     2.42168802
N      1.06624797     1.00916690     3.33320324
H      0.54198242     2.12326377     0.35263945
H     -0.49105344     1.81835272    -1.06125057
H     -1.16494910     1.69393965     0.57574881
H     -0.73290422    -0.58502984    -0.38011758
H      0.35442933    -1.51384189     1.57163815
      15
Molecule      15852 -1509.89696908   CN1CC(=O)C1C#C
C     -0.04003897     1.49611176     0.09209940
N     -0.01465271     0.04888614     0.07973759
C     -1.26484977    -0.67984264     0.37841741
C     -0.43886564    -1.64199139     1.23740409
O     -0.60668043    -2.70560674     1.74072061
C      0.74846659    -0.63270028     1.15880868
C      2.08208423    -1.09615863     0.84298488
C      3.18481916    -1.50069952     0.58903564
H      0.97176889     1.88098354    -0.06542938
H     -0.66958642     1.86163103    -0.72486106
H     -0.42744056     1.91525675     1.04045210
H     -1.98889370    -0.12231499     0.99814378
H     -1.78642224    -1.09695225    -0.48894696
H      0.75967727    -0.05210564     2.10116467
H      4.15771088    -1.85951783     0.35946060
      14
Molecule      15853 -1425.78559986   CN1CC(=O)C1C#N
C     -0.05241445     1.51761722     0.10228734
N      0.01236840     0.06986501     0.10486471
C     -1.22517275    -0.69942491     0.35960195
C     -0.40522927    -1.63229009     1.25273906
O     -0.55498888    -2.68869405     1.77071881
C      0.75901480    -0.58669024     1.19737035
C      2.10855384    -1.03420270     0.88390418
N      3.17602417    -1.40190828     0.63747026
H      0.95059384     1.92952406    -0.04038742
H     -0.67444980     1.85248696    -0.73255364
H     -0.47211760     1.93363662     1.03686052
H     -1.99053307    -0.16295668     0.94579741
H     -1.69568924    -1.13810031    -0.52587010
H      0.77463111    -0.01461329     2.14232073
      14
Molecule      15854 -1452.06004884   OC1CC(=O)C1C#C
O      0.06602641     1.41095630    -0.12652765
C      0.03837487     0.01435763     0.02779749
C      0.21828274    -0.44648899     1.50779625
C     -1.31372755    -0.51938340     1.61290616
O     -2.09296301    -0.53350026     2.51254367
C     -1.45543960    -0.46694730     0.05939595
C     -2.49796370     0.31090117    -0.56041734
C     -3.38420673     0.95249586    -1.05681980
H      0.97198809     1.71057857     0.00027486
H      0.66577335    -0.49528854    -0.71195760
H      0.67718047    -1.43530710     1.61200815
H      0.71384073     0.25632029     2.18120750
H     -1.48934489    -1.50990583    -0.28490044
H     -4.16139284     1.52886346    -1.49398884
      13
Molecule      15855 -1368.75377426   OC1CC(=O)C1C#N
O      0.00609096     1.37599250    -0.20205483
C      0.03044858    -0.01032580     0.00971396
C      0.19710626    -0.40878595     1.51061756
C     -1.32924202    -0.54009845     1.59745138
O     -2.12759459    -0.57304258     2.47650441
C     -1.44541692    -0.53460767     0.03567825
C     -2.48978974     0.22885336    -0.61149147
N     -3.33793085     0.83109339    -1.11453653
H      0.90001230     1.72041383    -0.10697062
H      0.68397705    -0.53034064    -0.69863311
H      0.69219517    -1.37376069     1.66222128
H      0.65167599     0.33899606     2.16381741
H     -1.48111241    -1.57746472    -0.30073067
      16
Molecule      15856 -1575.25647285   CC1CC(=N)N1C=O
C     -0.44313509     1.40972611     0.20549044
C      0.03853501    -0.00343515    -0.07941298
C      1.00964243    -0.19815009    -1.28917997
C      2.04513356    -0.69010250    -0.28477061
N      3.22302428    -1.11881905    -0.37525430
N      1.14196049    -0.48501103     0.78881816
C      1.24973417    -0.74933843     2.12348409
O      2.25074793    -1.18509722     2.65022669
H      0.39522885     2.11309532     0.21223252
H     -1.15378383     1.72456147    -0.56534412
H     -0.95130923     1.47128701     1.17301888
H     -0.80087639    -0.70654287    -0.08784562
H      0.70273810    -0.94226402    -2.02564265
H      1.28469380     0.72656978    -1.80101044
H      3.58524021    -1.36329319     0.54814247
H      0.31813340    -0.52109117     2.67791721
      16
Molecule      15857 -1574.46581092   CC1CC(=O)N1C=N
C     -0.03234871     1.56619515     0.09203743
C      0.04805372     0.04888640     0.01998954
C      0.72080629    -0.56559601    -1.24036014
C      1.77633299    -1.15134103    -0.28294400
O      2.74944947    -1.83507931    -0.38574948
N      1.13211609    -0.56509483     0.82179342
C      1.31581447    -0.57991206     2.19232322
N      2.29154553    -1.16558136     2.75424223
H      0.93444776     2.01883125    -0.14955482
H     -0.77753763     1.93729629    -0.61873651
H     -0.32829220     1.90437962     1.09043204
H     -0.92481124    -0.40138787     0.24748972
H      0.13811221    -1.31820206    -1.77425449
H      1.11986884     0.16029424    -1.95206822
H      0.51614100    -0.02819502     2.70501289
H      2.22754933    -1.05501142     3.76495214
      15
Molecule      15858 -1521.67406680   CC1CC(=O)N1C=O
C     -0.05511529     1.56768342     0.05132306
C      0.01645957     0.04969664     0.00103424
C      0.70520435    -0.58507524    -1.24216806
C      1.74919675    -1.16161000    -0.27030317
O      2.72196477    -1.84525049    -0.34822338
N      1.09050326    -0.56013767     0.82910216
C      1.27666054    -0.57862631     2.19869660
O      2.18061950    -1.12782351     2.77137513
H      0.91974931     2.01114770    -0.17418342
H     -0.78056915     1.93301456    -0.68236020
H     -0.37208372     1.92062006     1.03761273
H     -0.95887513    -0.39535317     0.22222769
H      0.12846131    -1.34341149    -1.77429839
H      1.11548278     0.13033950    -1.95810999
H      0.47339508    -0.01550160     2.71724179
      15
Molecule      15859 -1511.11935753   CC1NC(=O)C1C=O
C     -0.17530726     1.53112130     0.09777868
C      0.02662848     0.02352469     0.10558826
N      1.07943747    -0.46865183    -0.80418469
C      1.84305317    -1.09528898     0.13847303
O      2.86340220    -1.72503963     0.10426699
C      0.82926902    -0.66667610     1.25646623
C      1.42207873     0.09113174     2.41286647
O      1.16686226     1.22575765     2.72689859
H      0.76453385     2.06269539     0.25292799
H     -0.59918844     1.83862926    -0.86487292
H     -0.86712394     1.83077725     0.88814975
H     -0.93021358    -0.48297948    -0.06938808
H      1.17432191    -0.43116370    -1.80876095
H      0.33872666    -1.56074409     1.65930210
H      2.15679477    -0.51513522     2.98754028
      15
Molecule      15860 -1497.44090612   CC1OC(=N)C1C=O
C     -0.39293756     1.41702837     0.14432850
C      0.08951525    -0.01319869     0.07581130
O      1.30213503    -0.13941715    -0.76118330
C      2.03568433    -0.65699209     0.27669637
N      3.23862011    -0.99738632     0.36258175
C      0.87683290    -0.63940814     1.25657521
C      1.09454207     0.09618347     2.56055743
O      0.33625713     0.90590762     3.02695923
H      0.39359886     2.08699650     0.49814986
H     -0.70915895     1.74270625    -0.85112072
H     -1.23917192     1.49672811     0.83067302
H     -0.68369313    -0.67533586    -0.32364061
H      3.73572475    -0.85447762    -0.51796771
H      0.55570776    -1.65662506     1.51160477
H      2.03269903    -0.19654509     3.07825222
      14
Molecule      15861 -1447.97747223   CC1OC(=O)C1C=O
C     -0.39488396     1.42890209     0.14869040
C      0.06977985    -0.00747139     0.08542479
O      1.27429967    -0.14758651    -0.76760432
C      2.02226088    -0.65842960     0.24919274
O      3.16655460    -0.97649917     0.24676361
C      0.85794011    -0.63602738     1.25728285
C      1.09668413     0.07658881     2.56736241
O      0.41703905     0.96853713     3.00289880
H      0.40004557     2.09109772     0.49709260
H     -0.71014894     1.75192679    -0.84769405
H     -1.23849899     1.52177237     0.83634167
H     -0.70949226    -0.66458078    -0.30858401
H      0.55815502    -1.66436777     1.49360818
H      1.97559139    -0.31447843     3.12369840
      20
Molecule      15862 -1943.02847746   CC1CC(C)C1C#C
C     -0.09399510     1.58979913    -0.11055774
C      0.06194701     0.08495484     0.01732832
C      1.04497888    -0.66439816    -0.91833841
C      1.41315399    -1.60708087     0.25603147
C      2.84450901    -2.08998886     0.40845299
C      0.83059818    -0.52950991     1.25120672
C      1.82019844     0.34522350     1.85001874
C      2.64268587     1.07208711     2.34434546
H      0.87256096     2.09412562    -0.02185025
H     -0.52742113     1.84923344    -1.08292100
H     -0.75249772     1.99216422     0.66704836
H     -0.92083536    -0.39705132    -0.02599122
H      0.64235845    -1.11448699    -1.82948197
H      1.89294939    -0.02533373    -1.18861442
H      0.72797776    -2.46178304     0.26535689
H      3.54116503    -1.24775639     0.45034096
H      2.97453101    -2.67603333     1.32487868
H      3.12689683    -2.72592776    -0.43801027
H      0.18576840    -0.93342608     2.03814931
H      3.36370757     1.71098530     2.79080446
      19
Molecule      15863 -1861.80490681   CC1CC(C)C1C#N
C     -0.06803336     1.60114880    -0.12120668
C      0.07152697     0.09587910     0.02320034
C      1.02394708    -0.68003473    -0.92359805
C      1.42761400    -1.59881518     0.25896944
C      2.86660641    -2.06632201     0.38900224
C      0.86104692    -0.50849223     1.24631685
C      1.87594923     0.37940532     1.79115611
N      2.68829830     1.08796384     2.21198379
H      0.90618119     2.09686737    -0.07375135
H     -0.52888166     1.84913849    -1.08336382
H     -0.69710328     2.02338415     0.66970082
H     -0.91697849    -0.37490953     0.01760393
H      0.58947656    -1.15080519    -1.80844371
H      1.86430343    -0.05125054    -1.23760379
H      0.74861426    -2.45640282     0.30717961
H      3.56077450    -1.22062136     0.38783069
H      3.02395451    -2.62698580     1.31660077
H      3.12953316    -2.72281362    -0.44736858
H      0.25001605    -0.88257448     2.07196085
      18
Molecule      15864 -1758.56140139   CC1CC(O)C1C#C
C     -0.05885522     1.56218954    -0.14989724
C      0.03790134     0.05330795    -0.00569676
C      1.01501990    -0.73861094    -0.91514453
C      1.30248664    -1.68675444     0.27614388
O      2.57966415    -2.20626903     0.48004612
C      0.75344134    -0.57144291     1.25146768
C      1.83216170     0.22552739     1.79994123
C      2.78038621     0.84042942     2.21751257
H      0.92328021     2.03199987    -0.04250338
H     -0.45806460     1.82861883    -1.13459060
H     -0.72138029     1.99502969     0.60753873
H     -0.96140425    -0.39090541    -0.06512496
H      0.62918609    -1.17601281    -1.83863575
H      1.90316714    -0.14128894    -1.14772364
H      0.61571815    -2.53798093     0.27653731
H      3.15477337    -1.47081449     0.72953370
H      0.09667302    -0.91907038     2.05400309
H      3.58755342     1.40533217     2.61456307
      17
Molecule      15865 -1676.33758064   CC1CC(O)C1C#N
C     -0.01458132     1.57557755    -0.13001562
C      0.05886405     0.06485131     0.01240571
C      0.98528898    -0.74781147    -0.93261150
C      1.30837057    -1.69570236     0.24883110
O      2.57555075    -2.24724338     0.40377247
C      0.81062985    -0.56929344     1.24131296
C      1.92988217     0.22196793     1.71990621
N      2.86401818     0.81904739     2.05296141
H      0.97999463     2.02871802    -0.07703818
H     -0.45886165     1.84566271    -1.09368140
H     -0.62951992     2.02193551     0.65854674
H     -0.94864639    -0.36261977    -0.00053861
H      0.55419712    -1.18440910    -1.83552456
H      1.86981078    -0.16260971    -1.20853435
H      0.60360081    -2.53027445     0.28852218
H      3.22015337    -1.53126560     0.46546963
H      0.20056133    -0.89150854     2.08810785
      18
Molecule      15866 -1731.90354413   CC1CN(C)C1C#N
C     -0.15785641     1.54405977    -0.01144157
C     -0.07560834     0.02473033    -0.03513713
C      1.10019653    -0.55911171    -0.86392317
N      1.87788540    -0.70370781     0.38089799
C      2.75875553    -1.83809206     0.54999810
C      0.64942019    -0.63595018     1.18732284
C      0.75366934     0.10420788     2.44514910
N      0.81962344     0.69122231     3.43874495
H      0.82105528     1.98666980     0.19459609
H     -0.50611223     1.91874822    -0.97941965
H     -0.85457972     1.89258893     0.75689852
H     -1.05119442    -0.41649997    -0.24486941
H      0.84498756    -1.52326095    -1.33312127
H      1.56033167     0.09232288    -1.61441558
H      3.58451287    -1.76848877    -0.16492655
H      3.18503364    -1.82760497     1.55808669
H      2.25014651    -2.80844560     0.39670256
H      0.21835812    -1.62740102     1.40811242
      18
Molecule      15867 -1758.12026223   CC1OC(C)C1C#C
C      0.18345701     1.51645767    -0.23496987
C      0.04923962     0.04100770     0.06645822
O      0.81651202    -0.78599420    -0.83377503
C      1.40770881    -1.53622978     0.24820690
C      2.91071656    -1.64976857     0.13012713
C      0.77598371    -0.57389477     1.30965644
C      1.67220654     0.28378079     2.05533565
C      2.41523665     0.99555576     2.67872167
H      1.22497716     1.83877211    -0.16518203
H     -0.17988351     1.71756818    -1.24765394
H     -0.41222323     2.10745466     0.46848216
H     -1.00956289    -0.25529060     0.04896147
H      0.95514241    -2.53637158     0.31179635
H      3.38000929    -0.66325428     0.12345370
H      3.31901669    -2.22433250     0.96804922
H      3.16667153    -2.16739753    -0.79968580
H      0.09502537    -1.08111945     1.99792111
H      3.06891664     1.62244343     3.23328643
      17
Molecule      15868 -1675.78160725   CC1OC(C)C1C#N
C      0.17586097     1.52897936    -0.20917074
C      0.05716076     0.04684551     0.06254554
O      0.85285066    -0.75664323    -0.83302394
C      1.41653629    -1.53034058     0.24604689
C      2.92046937    -1.65541221     0.16130321
C      0.76717478    -0.58150059     1.30690279
C      1.67202852     0.28387690     2.04151650
N      2.39589918     0.97531097     2.62074694
H      1.21193936     1.86585794    -0.12479034
H     -0.17911291     1.74165301    -1.22207413
H     -0.43641359     2.09932980     0.49688231
H     -0.99559261    -0.26676561     0.02792127
H      0.95046055    -2.52464017     0.29059091
H      3.40112381    -0.67411477     0.17069796
H      3.30525841    -2.24187465     1.00194832
H      3.19015163    -2.16749459    -0.76727667
H      0.09661719    -1.07752579     2.01085179
      17
Molecule      15869 -1608.43980108   CN1CC(N)C1C#N
C      0.02479022     1.52089995     0.04033339
N     -0.01175743     0.07771675     0.12942347
C     -1.27629185    -0.60484251     0.45859419
C     -0.45902474    -1.66197825     1.26669571
N     -0.07600760    -2.89891718     0.62785054
C      0.67148410    -0.57792122     1.25804506
C      2.05252554    -0.98616286     1.00609519
N      3.14808374    -1.29121194     0.80143536
H      1.05352696     1.85473096    -0.12736765
H     -0.57892666     1.85011181    -0.81103075
H     -0.35971136     2.01906805     0.95003114
H     -1.94184637    -0.00752116     1.10435462
H     -1.84269773    -0.96399013    -0.40755304
H     -0.84987454    -1.88551368     2.26044596
H     -0.86949640    -3.52849586     0.56819325
H      0.25051017    -2.72959541    -0.31914852
H      0.64750938     0.01552922     2.18775234
      17
Molecule      15870 -1627.61147038   CN1CC(O)C1C#C
C      0.01373639     1.46666601    -0.02278362
N     -0.05417699     0.02875040     0.10516641
C     -1.31561390    -0.60754935     0.52870783
C     -0.48468786    -1.67190095     1.29067172
O     -0.26036720    -2.87628839     0.61673695
C      0.68231214    -0.61951986     1.21626873
C      2.02627706    -1.07540304     0.91451870
C      3.13020587    -1.47307360     0.65161792
H      1.04233989     1.76783789    -0.24522792
H     -0.62111178     1.79481386    -0.85231248
H     -0.31318787     1.99802355     0.89146355
H     -1.91747780     0.01570161     1.21172465
H     -1.95091113    -0.96895344    -0.28636398
H     -0.82137385    -1.93120307     2.29458298
H      0.17901337    -2.67179417    -0.21743808
H      0.68826266    -0.00303574     2.13272981
H      4.10785615    -1.82042766     0.42471691
      16
Molecule      15871 -1544.54427691   CN1CC(O)C1C#N
C      0.00515236     1.48461869    -0.01238080
N     -0.03263827     0.04464924     0.12515988
C     -1.29162524    -0.62477556     0.50805625
C     -0.46029738    -1.66417550     1.30358217
O     -0.18506708    -2.86838356     0.65590650
C      0.67852559    -0.57887531     1.25646116
C      2.04312152    -1.01704052     0.97904050
N      3.11722731    -1.37586221     0.74854246
H      1.02973670     1.80895037    -0.21861681
H     -0.62091018     1.78706574    -0.85736814
H     -0.35351522     2.01242360     0.89066095
H     -1.93346172    -0.01518619     1.16506486
H     -1.88699125    -1.00576197    -0.32767595
H     -0.81473600    -1.91833843     2.30206400
H      0.16439506    -2.67362919    -0.22218574
H      0.67468668     0.03390598     2.17357955
      16
Molecule      15872 -1572.96982834   OC1CC(O)C1C#C
O      0.55114804     0.79683736    -0.87224410
C      0.11188173    -0.21763835    -0.02189801
C      0.05096835     0.01571664     1.51092077
C     -1.24804939    -0.83202454     1.55073955
O     -2.28902628    -0.48632241     2.41217088
C     -1.42044074    -0.59608142    -0.00047750
C     -2.26145519     0.54781159    -0.28085819
C     -2.91796244     1.54267417    -0.46021846
H     -0.08242824     1.52326615    -0.81325356
H      0.70246767    -1.10378138    -0.26765030
H      0.89905479    -0.30092703     2.12059754
H     -0.17358500     1.06590393     1.72701056
H     -1.03081685    -1.88684618     1.73674269
H     -2.62849236     0.37302244     2.13129752
H     -1.72223708    -1.45938175    -0.59872160
H     -3.52545764     2.39256788    -0.65412558
      15
Molecule      15873 -1489.79972332   OC1CC(O)C1C#N
O      0.59106920     0.79650754    -0.85151456
C      0.09943933    -0.21474352    -0.03209796
C      0.08837222    -0.05191766     1.51016328
C     -1.25675446    -0.82295879     1.54747529
O     -2.25043098    -0.47782650     2.45813259
C     -1.45458681    -0.50096604     0.01258823
C     -2.21326289     0.72012519    -0.16852387
N     -2.76525633     1.73452354    -0.25281874
H      0.11383808     1.61318890    -0.66020026
H      0.61542489    -1.12941371    -0.33298186
H      0.93025523    -0.44552723     2.08140853
H     -0.06672120     0.99897790     1.78168814
H     -1.09755256    -1.89762457     1.66207159
H     -2.46668996     0.45588689     2.34530544
H     -1.84400382    -1.29460749    -0.62734058
      20
Molecule      15874 -1915.42935600   CC1CC(C)C1C=O
C     -1.07705133     0.67790533    -1.39050162
C      0.05401999    -0.23001807    -0.92609597
C      1.49369801    -0.01148420    -1.45965088
C      2.03672706    -0.42175305    -0.06612771
C      3.27786293     0.25674274     0.49827684
C      0.61351705    -0.13029212     0.54318192
C      0.47869080     1.23411635     1.15821696
O      0.02305091     1.44505349     2.25544913
H     -0.82309491     1.73765782    -1.28735842
H     -1.30368425     0.49663922    -2.44686115
H     -1.99329481     0.49703939    -0.81810424
H     -0.23372711    -1.27425419    -1.08819915
H      1.81344259    -0.59498217    -2.32693492
H      1.68648170     1.04720160    -1.66811717
H      2.17834199    -1.50751181    -0.04199397
H      3.20412355     1.34818888     0.45936125
H      3.44818151    -0.02925562     1.54185171
H      4.16563253    -0.03226784    -0.07483420
H      0.23104598    -0.85742914     1.26285356
H      0.83372655     2.08281197     0.52923736
      19
Molecule      15875 -1814.25412178   CC1CC(C)N1C=O
C     -0.39944342     1.16741031     1.26341936
C      0.11578140    -0.07044072     0.54687399
C      0.55677461     0.05882722    -0.94178143
C      1.95387219    -0.50148966    -0.53776807
C      3.17657928     0.34304222    -0.86431782
N      1.49948773    -0.46132194     0.86531843
C      1.96589026    -1.06587076     1.98113690
O      1.34297490    -1.17773778     3.01927436
H      0.27092911     2.01836424     1.10534073
H     -1.39367164     1.43479061     0.88958543
H     -0.46969226     0.97569513     2.33688302
H     -0.57251298    -0.90793575     0.71558045
H     -0.00398287    -0.54022386    -1.65951036
H      0.59683376     1.09370708    -1.29036027
H      2.10741639    -1.53125947    -0.88621313
H      3.03693275     1.37500575    -0.52831411
H      4.07516609    -0.05469612    -0.38177958
H      3.35197601     0.34965921    -1.94551323
H      3.00296106    -1.44119154     1.85197052
      18
Molecule      15876 -1729.22972628   CC1CC(O)C1C=O
C     -0.00622529     1.57832501    -0.00832103
C      0.09594202     0.06013139     0.04151888
C      1.05570348    -0.67923827    -0.92969745
C      1.36800979    -1.67433620     0.21779970
O      2.70038078    -2.06539565     0.45345176
C      0.82545658    -0.64720266     1.24993735
C      1.90631327     0.19855894     1.87675596
O      1.91028024     0.52357905     3.03775229
H      0.97773914     2.05623056     0.03156475
H     -0.49138418     1.89932030    -0.93643965
H     -0.59780701     1.96362342     0.82881833
H     -0.90696526    -0.37210862    -0.03471198
H      0.64461272    -1.07415457    -1.86221210
H      1.93953000    -0.07415950    -1.15668353
H      0.69857037    -2.54462192     0.17382179
H      2.96209511    -2.69353830    -0.22706634
H      0.18896570    -1.02857325     2.05022881
H      2.71671654     0.52959887     1.19297076
      19
Molecule      15877 -1789.12801513   CC1CN(C)C1C=O
C     -0.20997386     1.48391964     0.09542606
C     -0.04317895    -0.02983174     0.15686071
C      0.96128910    -0.63000717    -0.86237744
N      1.97411593    -0.70363816     0.20569873
C      2.87904496    -1.83123198     0.23804472
C      0.94619919    -0.58363114     1.24742303
C      1.30078858     0.32000247     2.40746223
O      0.66996297     0.38183548     3.43214395
H      0.75931322     1.98913377     0.03517561
H     -0.78957088     1.76597263    -0.78982312
H     -0.73835363     1.86278173     0.97602698
H     -1.01806507    -0.51917023     0.17847789
H      0.64289835    -1.61908341    -1.22998188
H      1.24384356    -0.00881543    -1.72053296
H      3.54161346    -1.79940118    -0.63319438
H      3.50459510    -1.78267933     1.13572079
H      2.35675833    -2.80663443     0.23657640
H      0.58330444    -1.54481907     1.64737701
H      2.19654141     0.95696498     2.22437060
      18
Molecule      15878 -1730.08753172   CC1OC(C)C1C=O
C      0.09656020     1.55112103    -0.17969317
C      0.08322638     0.05437067     0.05982509
O      0.94560835    -0.66965668    -0.84370493
C      1.43833119    -1.50286906     0.22742899
C      2.93832108    -1.71444140     0.17177903
C      0.78252743    -0.58040008     1.30443476
C      1.71303124     0.31262168     2.07911749
O      1.69123745     0.42301573     3.27995027
H      1.10969377     1.95903480    -0.15278364
H     -0.32698561     1.76737063    -1.16535552
H     -0.51201843     2.06424806     0.57243122
H     -0.94862292    -0.31977166    -0.01612613
H      0.92988002    -2.47846866     0.21621898
H      3.48233762    -0.76756444     0.13960473
H      3.27625613    -2.28777967     1.04151884
H      3.19459405    -2.28029894    -0.72922362
H      0.12145422    -1.07929583     2.01398388
H      2.44795412     0.88681367     1.47452149
      17
Molecule      15879 -1601.79761335   CN1CC(O)C1C=O
C     -0.25417858     1.45894941    -0.20535603
N     -0.20473345     0.03139173     0.02876730
C     -1.32813992    -0.62133245     0.72918438
C     -0.30975297    -1.59693480     1.36636842
O     -0.16412582    -2.83274310     0.71521328
C      0.76091326    -0.50046339     1.00625638
C      2.07906449    -0.97915351     0.44225867
O      3.10053364    -1.04544433     1.07484023
H      0.68797710     1.79689567    -0.64886045
H     -1.05956496     1.69045690    -0.90994946
H     -0.42760350     2.04013828     0.71902443
H     -1.81188127     0.02408412     1.48059326
H     -2.09818308    -1.05777016     0.08257347
H     -0.41720792    -1.81498513     2.42824157
H     -0.19181213    -2.67386971    -0.23536959
H      0.95225605     0.15805662     1.86843440
H      2.02680394    -1.28590290    -0.62730988
      16
Molecule      15880 -1542.21245172   OC1CC(O)C1C=O
O      0.32718175     0.92607425    -0.86601894
C      0.07086294    -0.16568993    -0.01550991
C      0.06992741     0.05999367     1.52144141
C     -1.24809693    -0.75996916     1.58102605
O     -2.32436158    -0.26871690     2.34348711
C     -1.43597932    -0.55545353     0.04819716
C     -2.35773203     0.60202617    -0.28257524
O     -3.26640445     0.51386062    -1.06681595
H      1.26938819     1.12104753    -0.84271580
H      0.67834596    -1.03767047    -0.29203322
H      0.92827318    -0.28897770     2.10068945
H     -0.12901998     1.11123796     1.74838814
H     -1.05227324    -1.81744102     1.80297236
H     -2.13348995    -0.41287832     3.27573513
H     -1.75368590    -1.41962535    -0.53599923
H     -2.14619731     1.55244719     0.24647147
      18
Molecule      15881 -1737.06480951   CC1CC(=O)C1CO
C     -0.28218716     1.53154517    -0.11949609
C      0.01238843     0.03490983    -0.06106334
C      1.30495041    -0.38612353    -0.84362911
C      1.98762822    -0.56617871     0.51486898
O      3.13039200    -0.58727518     0.89036869
C      0.66221608    -0.49421100     1.27250992
C      0.71398729     0.30510100     2.57622294
O      1.59644758    -0.31553492     3.49136777
H      0.60501147     2.13020457     0.11448973
H     -0.61320632     1.81596038    -1.12360772
H     -1.07104713     1.81439887     0.58479205
H     -0.87693657    -0.52851847    -0.35102136
H      1.20437634    -1.33800982    -1.37488817
H      1.75536649     0.34599808    -1.51976786
H      0.31492507    -1.50955666     1.49851153
H      1.01329513     1.34442590     2.37195164
H     -0.27037898     0.33826230     3.05535281
H      2.44799984    -0.39768482     3.04109854
      17
Molecule      15882 -1632.90451275   CC1NC(=O)C1CO
C     -0.08331134     1.56572665    -0.21585842
C      0.00138008     0.06036923    -0.00361973
N      1.08762825    -0.62050634    -0.73617241
C      1.73957703    -1.08022505     0.37441692
O      2.78594318    -1.65843745     0.55049306
C      0.66390092    -0.49335876     1.30749734
C      1.26862511     0.42324987     2.37179938
O      2.07934921    -0.33876857     3.24392453
H      0.88124337     2.05287840    -0.05149958
H     -0.40621375     1.79129926    -1.23780912
H     -0.81748757     2.00653984     0.46613962
H     -0.97524782    -0.39707342    -0.19941826
H      1.34040344    -0.63047919    -1.71414033
H      0.06854173    -1.26906589     1.79578848
H      1.84157899     1.23563290     1.89821192
H      0.48874200     0.88735517     2.98512079
H      2.69168669    -0.84323735     2.68972778
      17
Molecule      15883 -1620.17862072   CC1OC(=N)C1CO
C     -0.31228662     1.51355751    -0.13897288
C      0.07953490     0.05651134    -0.03177837
O      1.37081985    -0.21317525    -0.70375454
C      1.91884716    -0.68295970     0.46106798
N      3.08788602    -1.04862837     0.74813462
C      0.67015162    -0.51143456     1.29009749
C      0.89643049     0.34897735     2.53743983
O      1.75547377    -0.32580094     3.42994064
H      0.46639066     2.17147958     0.25404217
H     -0.48841869     1.77872782    -1.18553898
H     -1.23752170     1.69566545     0.41766720
H     -0.68620678    -0.58806810    -0.47285571
H      3.72181870    -0.98664100    -0.04956473
H      0.22546691    -1.46337200     1.59035771
H      1.30100230     1.33240862     2.25239281
H     -0.04657643     0.52143197     3.06708914
H      2.54326653    -0.58011453     2.92582219
      16
Molecule      15884 -1569.89377693   CC1OC(=O)C1CO
C      0.11909112     1.47840696    -0.31170927
C     -0.06370835     0.04087402     0.12234559
O      0.69636836    -0.88940577    -0.74535821
C      1.40657317    -1.36926746     0.31624301
O      2.30927590    -2.15077393     0.31145675
C      0.69616268    -0.51262029     1.35566267
C      1.66094924     0.33357051     2.19310610
O      2.43790800    -0.50648125     3.02090436
H      1.17455101     1.75911000    -0.34506364
H     -0.30440642     1.62607429    -1.30916415
H     -0.39993050     2.14934015     0.38050111
H     -1.11789417    -0.24723562     0.10087796
H      0.07108489    -1.10791788     2.02590767
H      2.29276566     0.95494790     1.54108649
H      1.10862507     1.00765785     2.85556931
H      2.87859932    -1.14887853     2.44912034
      20
Molecule      15885 -1924.65876527   CCC1C(C)CC1=O
C      0.11462675     1.73863351    -0.14652220
C      0.35932613     0.24629868     0.10870896
C      0.65958190    -0.51792267    -1.17852198
C      0.89456734    -2.07605923    -1.20499906
C      0.33620482    -2.84774748    -0.01269567
C      0.00495815    -2.17897998    -2.48646786
C     -0.46936471    -0.74708303    -2.19677661
O     -1.42403996    -0.10480959    -2.53343459
H      0.99908609     2.21323717    -0.58648588
H     -0.72019880     1.87782597    -0.83820558
H     -0.11691929     2.26378387     0.78515609
H      1.19660495     0.11763280     0.80663744
H     -0.52007131    -0.18780123     0.59803233
H      1.48839736    -0.02694321    -1.70847268
H      1.93964885    -2.35007979    -1.36694519
H     -0.72474119    -2.62666598     0.15048715
H      0.42449127    -3.92640764    -0.17891286
H      0.87199107    -2.60648443     0.91080643
H      0.57831734    -2.23291613    -3.41757526
H     -0.77066879    -2.94953200    -2.50843252
      19
Molecule      15886 -1820.49219341   CCC1C(C)NC1=O
C      0.08177494     1.65347291    -0.00377501
C     -0.09333846     0.12983624     0.00717210
C      0.65526573    -0.51375170     1.17229004
C      0.73957065    -2.07874065     1.29797161
C      0.07771345    -2.94455301     0.23558623
N      2.19668455    -1.92782559     1.16911997
C      2.20032831    -0.56006957     1.05765494
O      3.08322912     0.24665983     0.91743488
H      1.14190725     1.91776091    -0.04461178
H     -0.42214422     2.10012556    -0.86610439
H     -0.34028025     2.10416924     0.90135033
H     -1.15871499    -0.12579171     0.07227726
H      0.26790452    -0.28387604    -0.94137868
H      0.34819376    -0.04969998     2.11571579
H      0.44546978    -2.42867429     2.29543745
H      0.36711769    -2.63537675    -0.77212650
H      0.36424484    -3.99413753     0.36223570
H     -1.01262078    -2.88801591     0.31817510
H      2.95311355    -2.59447964     1.22514583
      19
Molecule      15887 -1807.32265219   CCC1C(C)OC1=N
C     -0.09450449     1.68671555     0.07902398
C     -0.00981744     0.17512655    -0.16044663
C     -1.38011644    -0.49629885    -0.06336297
C     -1.51414483    -2.04560123    -0.13461927
C     -0.27943366    -2.91605325    -0.21317621
O     -2.09689964    -2.04606114     1.21756930
C     -1.97033251    -0.67883524     1.32200813
N     -2.24886196     0.09362035     2.27202764
H      0.89823393     2.14459464     0.03634975
H     -0.71973282     2.17060854    -0.67959971
H     -0.53338868     1.89649025     1.05812724
H      0.41438243    -0.02562010    -1.15245171
H      0.67500836    -0.27149029     0.56877769
H     -2.08330973     0.00534211    -0.73629904
H     -2.27325425    -2.38371700    -0.84718846
H      0.47182826    -2.61587317     0.52145001
H     -0.54490463    -3.96030660    -0.02342148
H      0.16516903    -2.85524271    -1.21202388
H     -2.62659815    -0.42147924     3.06952143
      18
Molecule      15888 -1758.40013145   CCC1C(C)OC1=O
C     -0.05259301     1.68247839    -0.09656493
C      0.16968239     0.17772243     0.09569986
C      0.77000241    -0.47092796    -1.15200860
C      0.92451293    -2.01112737    -1.26983575
C      0.39742006    -2.91395657    -0.17659171
O      0.03196425    -2.00226150    -2.44433335
C     -0.15815051    -0.64824915    -2.35650052
O     -0.85316947     0.03352730    -3.04202832
H      0.89544174     2.20089315    -0.27714986
H     -0.70505227     1.87105549    -0.95357657
H     -0.51256948     2.12512756     0.79156960
H      0.84026360     0.00111675     0.94572775
H     -0.78256339    -0.30291471     0.34538517
H      1.68429168     0.05778263    -1.44182913
H      1.92168012    -2.32562708    -1.59109107
H     -0.61877532    -2.63908912     0.11674875
H      0.38368771    -3.95181691    -0.52146696
H      1.04319109    -2.85743735     0.70576740
      18
Molecule      15889 -1737.66596358   CCC1C(O)CC1=O
C      0.00385048     1.67168282     0.18617010
C     -0.25662370     0.16128286     0.20919092
C      0.71149069    -0.57707743     1.12933382
C      0.68260448    -2.13604136     1.22882444
O      0.08585625    -2.66307906     0.06173940
C      2.24312574    -2.17352704     1.19277330
C      2.19460823    -0.70427339     0.73392460
O      2.97658424     0.02209832     0.19198986
H      1.02681745     1.88332691    -0.13615900
H     -0.68424401     2.17554578    -0.49942600
H     -0.13294751     2.11367384     1.17986195
H     -1.28285870    -0.04263017     0.53789994
H     -0.17079440    -0.25266735    -0.79963289
H      0.67132942    -0.15569594     2.14365694
H      0.21788759    -2.54124514     2.13539150
H      0.22612288    -3.61510341     0.05533554
H      2.70469179    -2.27444282     2.18074170
H      2.70378038    -2.88644786     0.50411975
      19
Molecule      15890 -1792.79643549   CCC1N(C)CC1=O
C     -0.57777692     1.24173658     0.13490251
C     -0.12174116    -0.22051897     0.08984371
C      0.65324008    -0.60830035    -1.18073406
N      2.11840037    -0.33549169    -1.29040132
C      2.77536381     0.68350603    -0.50368473
C      2.49983903    -1.74387668    -1.07458437
C      1.01677971    -2.10320092    -1.22085361
O      0.38843724    -3.11618671    -1.29525020
H      0.26674641     1.93633363     0.14875741
H     -1.19374136     1.48467631    -0.73763266
H     -1.17736858     1.43271588     1.03033766
H      0.47216889    -0.46181147     0.97994850
H     -1.00106179    -0.87535041     0.12534813
H      0.09906118    -0.25478057    -2.06154626
H      2.65513618     0.56585057     0.58895844
H      3.84874645     0.66147135    -0.71982885
H      2.40575922     1.67469258    -0.78380441
H      3.19864073    -2.16249027    -1.80790683
H      2.87077247    -1.98000135    -0.06138565
      19
Molecule      15891 -1820.84924630   CCN1C(C)CC1=O
C     -0.09120483     1.56953399     0.08374557
C      0.16387571     0.06165496    -0.01021472
N      0.77332767    -0.36013429    -1.25297241
C      0.22168314    -0.69332724    -2.58070978
C     -0.30991702     0.47202922    -3.40287125
C      1.63522617    -1.24090092    -2.94419203
C      2.02074996    -0.88582903    -1.49249463
O      2.98666710    -1.01339118    -0.78433716
H      0.84300473     2.12562594    -0.03472829
H     -0.78996835     1.90829521    -0.68689806
H     -0.51945282     1.82010617     1.05957582
H      0.85096478    -0.25181027     0.78285339
H     -0.77473438    -0.49078802     0.13352441
H     -0.53478050    -1.48721923    -2.51656828
H      0.43411919     1.27207795    -3.46944807
H     -0.55185955     0.13795660    -4.41733912
H     -1.22287739     0.88803747    -2.96486911
H      1.68919462    -2.30616368    -3.17569246
H      2.16914716    -0.67184806    -3.70843612
      17
Molecule      15892 -1609.53166755   CN1CC(=O)C1CO
C     -0.01683229     1.38801554    -0.01067795
N      0.07147170    -0.05636831     0.08425601
C     -1.17819050    -0.81107190     0.34814395
C     -0.39927246    -1.62676874     1.39026741
O     -0.61260326    -2.60264071     2.04065125
C      0.78058931    -0.64467799     1.25534728
C      2.15682461    -1.20670659     0.91112949
O      2.10888017    -1.94629242    -0.28690163
H      0.98632497     1.81538913    -0.10155616
H     -0.58192795     1.66931499    -0.90463923
H     -0.50922741     1.84688062     0.86607379
H     -1.97469293    -0.21337460     0.82079574
H     -1.59516972    -1.34661662    -0.51070665
H      0.83269232     0.02533205     2.12994688
H      2.88543947    -0.37993008     0.85151252
H      2.48307924    -1.87936836     1.71170842
H      1.56093454    -1.41545350    -0.88350049
      18
Molecule      15893 -1678.46609276   CNC1C(C)OC1=N
C     -0.06339702     1.47822054     0.33390902
N     -0.09158857     0.15189714    -0.28483505
C     -1.38517534    -0.49301073    -0.18110621
C     -1.44837130    -1.99149766    -0.59569692
C     -0.18443217    -2.68243152    -1.05346977
O     -1.79601188    -2.34826297     0.79048427
C     -1.71977000    -1.03832830     1.19879542
N     -1.88128813    -0.52417931     2.33199749
H      0.93506256     1.90756204     0.21400022
H     -0.79998238     2.18193204    -0.09208223
H     -0.27553681     1.37877321     1.40081781
H      0.15338015     0.23413234    -1.26700190
H     -2.21785450     0.10060783    -0.59675769
H     -2.29692912    -2.22987884    -1.24423446
H      0.66246078    -2.39448119    -0.42841425
H     -0.31652769    -3.76747361    -1.00896829
H      0.03996096    -2.41378030    -2.09178786
H     -2.08824016    -1.23615364     3.03535136
      17
Molecule      15894 -1629.20095186   CNC1C(C)OC1=O
C     -0.18214018     1.52141895    -0.12130307
N      0.37056417     0.18948832     0.13219795
C      0.93474198    -0.42047522    -1.05332968
C      1.30392623    -1.92531082    -0.97319145
C      1.03068570    -2.67860490     0.30838651
O      0.28988591    -2.21991889    -2.00520607
C     -0.10742427    -0.91425511    -2.06977071
O     -0.98221182    -0.44829732    -2.72850425
H      0.55400149     2.23783022    -0.52565232
H     -0.99947909     1.43980253    -0.84165981
H     -0.58276255     1.92583431     0.81189191
H      1.09047010     0.25242360     0.84554341
H      1.71452909     0.18357948    -1.55043122
H      2.29192759    -2.15740647    -1.38007979
H      0.05875232    -2.40261666     0.72087116
H      1.05220275    -3.75569801     0.12005099
H      1.80257515    -2.45099206     1.05177168
      18
Molecule      15895 -1730.55502628   COC1C(C)CC1=O
C      0.03025537     1.56103966    -0.34124571
O      0.59197998     0.30888309     0.01717666
C      0.74950627    -0.55740920    -1.06140005
C      1.34592090    -1.96671124    -0.74180131
C      1.16037638    -2.39159722     0.71186474
C      0.31165780    -2.61117989    -1.72176772
C     -0.47996340    -1.29353519    -1.64773705
O     -1.62734741    -0.99401991    -1.81454349
H      0.66731619     2.08804804    -1.06874478
H     -0.97246912     1.44416494    -0.76779193
H     -0.02978869     2.15530095     0.57315125
H      1.30633542    -0.07889523    -1.88799942
H      2.38897761    -2.07796511    -1.04442428
H      0.11362405    -2.30580135     1.02182554
H      1.47049107    -3.43239961     0.84818067
H      1.75140763    -1.76154874     1.38138729
H      0.70763306    -2.79466050    -2.72549603
H     -0.21648252    -3.50526810    -1.38183874
      17
Molecule      15896 -1626.15941346   COC1C(C)NC1=O
C     -0.25298416     1.38568449    -0.15517912
O      0.30212235     0.10589607     0.10878250
C      0.78037001    -0.52529583    -1.03919041
C      1.26472278    -1.99355568    -0.80530512
C      1.05920020    -2.56192114     0.58993855
N      0.26429349    -2.39193863    -1.81074386
C     -0.27992899    -1.14834142    -2.00265101
O     -1.20893587    -0.74409300    -2.65251384
H      0.50367884     2.06625103    -0.57494662
H     -1.09495088     1.32109951    -0.85376219
H     -0.59811579     1.78341355     0.80145282
H      1.51149210     0.10169182    -1.57235212
H      2.29143001    -2.16725117    -1.14743478
H      0.04983237    -2.35369497     0.95030016
H      1.22099371    -3.64491351     0.59081706
H      1.77095886    -2.11211756     1.28844956
H      0.00192770    -3.29746960    -2.17294298
      17
Molecule      15897 -1612.99614733   COC1C(C)OC1=N
C     -0.11151796     1.43141102     0.28981487
O     -0.13533233     0.16121426    -0.34540165
C     -1.33828395    -0.52041957    -0.16364730
C     -1.34212636    -1.96587832    -0.72150119
C     -0.04497448    -2.51366912    -1.26864175
O     -1.63607680    -2.47202757     0.63294445
C     -1.56762068    -1.21096005     1.17846666
N     -1.65171375    -0.82165248     2.36831322
H      0.86535135     1.87032682     0.07707419
H     -0.89691184     2.08889881    -0.11312996
H     -0.24885226     1.33923220     1.37311442
H     -2.19821695     0.08767369    -0.48231226
H     -2.18936063    -2.19025229    -1.37562653
H      0.79092696    -2.26159493    -0.61358044
H     -0.11001675    -3.60083418    -1.36873091
H      0.15265848    -2.08500480    -2.25584943
H     -1.78099686    -1.60655096     3.01034113
      16
Molecule      15898 -1563.14491259   COC1C(C)OC1=O
C     -0.10731747     1.44941009     0.25499118
O     -0.12852333     0.17843163    -0.37987770
C     -1.32207972    -0.51142087    -0.18455020
C     -1.34381332    -1.95376503    -0.73927205
C     -0.05401823    -2.51148300    -1.29398321
O     -1.63099418    -2.46008594     0.61900583
C     -1.52644977    -1.21435626     1.17679087
O     -1.57718477    -0.91820903     2.32805327
H      0.86233619     1.89683569     0.02921586
H     -0.90462554     2.09932615    -0.13567613
H     -0.22560753     1.35729835     1.34090396
H     -2.19664843     0.09255577    -0.47130921
H     -2.19906401    -2.17314799    -1.38322867
H      0.78780016    -2.26809586    -0.64296065
H     -0.12769565    -3.59767486    -1.39518394
H      0.14145523    -2.08209815    -2.28118072
      16
Molecule      15899 -1543.17630626   COC1C(O)CC1=O
C      0.22152241     1.03016407    -0.40920012
O     -0.06766232    -0.27071376     0.08046827
C      0.55414304    -0.57198277     1.31123899
C      0.24626735    -2.07096570     1.64920536
O     -0.86099758    -2.62473910     1.00555771
C      1.67671584    -2.48263159     1.16349088
C      2.03786166    -0.99303672     1.11056257
O      3.05455245    -0.37422148     0.97727301
H      1.29654557     1.16699081    -0.57483542
H     -0.31079731     1.13696926    -1.35654722
H     -0.12961377     1.79932192     0.29333726
H      0.34155860     0.19349901     2.07057289
H      0.12964732    -2.22296750     2.72592629
H     -1.01354964    -2.08630239     0.21720370
H      2.28765926    -3.11245886     1.81409091
H      1.65192040    -2.92681099     0.16209232
      16
Molecule      15900 -1549.91575796   OCC1C(O)CC1=O
O     -0.24031937     1.54398603    -0.01640946
C     -0.07942337     0.18760117    -0.38903797
C     -1.34884578    -0.59843938    -0.05127816
C     -1.38682858    -2.15918522    -0.07168489
O     -0.06590668    -2.65841410    -0.05959850
C     -2.06729152    -2.16335426     1.33964205
C     -1.68350375    -0.68066923     1.44094863
O     -1.54618170     0.09666029     2.34590447
H     -0.44814745     1.55149378     0.92707290
H      0.11173676     0.17257592    -1.46651847
H      0.78270530    -0.27718398     0.10605986
H     -2.19890177    -0.17781321    -0.60057175
H     -1.97849384    -2.60323760    -0.88006937
H     -0.10252432    -3.61114309     0.07144769
H     -3.15330052    -2.29815399     1.29908140
H     -1.64631368    -2.83480783     2.09241505
      22
Molecule      15901 -2034.06943376   CC1CC(C)C1CO
C     -1.00088512     0.66829809    -1.51188604
C      0.08975208    -0.25092227    -0.98025535
C      1.56767827     0.02461034    -1.36963183
C      1.99605443    -0.43530727     0.04971068
C      3.15725866     0.26694336     0.74155945
C      0.51981713    -0.21700582     0.52618752
C      0.26487107     1.09083593     1.25774669
O     -1.12697051     1.16012956     1.54578819
H     -0.78665503     1.71962225    -1.29455331
H     -1.08562537     0.56801785    -2.60034501
H     -1.97249657     0.43402897    -1.06830155
H     -0.15983100    -1.28675341    -1.23716760
H      1.98242175    -0.51016070    -2.22870112
H      1.74907422     1.09633215    -1.51367533
H      2.19339386    -1.51310444     0.03289535
H      3.01933659     1.35302964     0.77260950
H      3.28763584    -0.08332826     1.77182577
H      4.09459866     0.07321372     0.20781453
H      0.10283043    -1.01898356     1.14346268
H      0.85783785     1.11380047     2.18603210
H      0.58467852     1.95203481     0.64973705
H     -1.30318548     2.00214213     1.97563616
      20
Molecule      15902 -1851.38134702   CC1CC(O)C1CO
C     -0.82567027     1.29030684    -0.14072912
C      0.01084640     0.01906521    -0.07318295
C      1.43471080     0.01945542    -0.70189433
C      1.90540197    -0.87065669     0.46924823
O      3.19187627    -0.65324515     1.03502600
C      0.64167318    -0.44655297     1.28277236
C      0.94511294     0.63955864     2.31306469
O      1.70358705     0.12337637     3.39140960
H     -0.28603755     2.15632636     0.25584125
H     -1.09840614     1.51872149    -1.17699929
H     -1.75507528     1.18643977     0.42971263
H     -0.56774279    -0.81086269    -0.49264044
H      1.56047365    -0.35781480    -1.71934856
H      1.88768519     1.01754569    -0.64525608
H      1.87158266    -1.93264558     0.21116888
H      3.42630425     0.27011227     0.89605708
H      0.12313918    -1.26206470     1.79488801
H      1.45769039     1.49599935     1.83950877
H      0.01658450     1.03359260     2.73973946
H      2.47463372    -0.29996022     2.99025348
      20
Molecule      15903 -1850.13762326   CC1OC(C)C1CO
C     -0.85205179     1.09488486    -1.18714607
C      0.02722943    -0.07580846    -0.79846116
O      1.38523698     0.05584268    -1.29022509
C      1.93582737    -0.35331751    -0.01834796
C      3.09284213     0.52351275     0.42272749
C      0.54082888    -0.25528907     0.65654131
C      0.30845463     0.88429143     1.63150201
O     -1.06285031     0.84010228     2.00729920
H     -0.41180098     2.04593059    -0.87543399
H     -0.97270023     1.12214347    -2.27477807
H     -1.83791144     0.99793238    -0.72428903
H     -0.41979854    -1.00775701    -1.17546795
H      2.27719323    -1.39858087    -0.07194409
H      2.79935034     1.57364423     0.50096451
H      3.48551699     0.19195279     1.39008067
H      3.90220674     0.45528041    -0.31112861
H      0.20339941    -1.17850857     1.13384777
H      0.96435428     0.75520929     2.50763931
H      0.56209081     1.85222315     1.17592700
H     -1.24325772     1.59258791     2.57832297
      24
Molecule      15904 -2221.41301324   CCC1C(C)CC1C
C      0.37414813     1.84148335     0.11503047
C      0.35758970     0.32167301    -0.08969181
C      0.73435081    -0.45536040     1.16880695
C     -0.27336808    -0.59711044     2.36496845
C     -1.75843798    -0.39654543     2.06842475
C      0.15852417    -2.08836757     2.49986867
C      0.88419845    -2.01466062     1.12358281
C      0.18522553    -2.75594589    -0.01447698
H      1.36992958     2.18654795     0.41564166
H      0.10153747     2.37108922    -0.80341198
H     -0.32801722     2.15025334     0.89653458
H     -0.62965021     0.01188441    -0.45162120
H      1.06483743     0.06162704    -0.88878805
H      1.66962193    -0.03194975     1.55565475
H     -0.00682887     0.02085395     3.22832768
H     -2.09901523    -1.00555912     1.22484800
H     -2.35768844    -0.68599746     2.93918036
H     -1.99359660     0.64821787     1.83841815
H      0.83925241    -2.26637837     3.33657745
H     -0.65985194    -2.81304599     2.56674657
H      1.92848595    -2.34272137     1.15634122
H     -0.87552047    -2.49634618    -0.09070337
H      0.64938545    -2.53941517    -0.98280680
H      0.24465148    -3.83843365     0.14586716
      22
Molecule      15905 -2037.20196103   CCC1C(C)CC1O
C     -0.04200076     1.66404568     0.01978622
C     -0.00179662     0.13148658    -0.00796239
C     -1.39527175    -0.50297254     0.02732046
C     -1.44357451    -2.07172280    -0.03575960
C     -0.30147892    -2.85716198    -0.66415651
C     -1.60776828    -2.09816646     1.50835193
C     -2.04074139    -0.61228160     1.44008265
O     -1.53213843     0.28633944     2.40289181
H      0.96782953     2.08462058    -0.02871620
H     -0.60535088     2.05651216    -0.83495355
H     -0.51937215     2.02222615     0.93439215
H      0.50903184    -0.19946444    -0.92098133
H      0.60095656    -0.23048795     0.83268399
H     -2.02523846    -0.00375817    -0.71707867
H     -2.38545382    -2.37488926    -0.50666542
H      0.66286711    -2.60004127    -0.21489732
H     -0.45398717    -3.93351412    -0.52565590
H     -0.22868100    -2.67050294    -1.74158167
H     -2.30118986    -2.82219564     1.94534740
H     -0.63844876    -2.18478890     2.01018501
H     -3.13488012    -0.52706428     1.36825300
H     -1.93741774     0.07954622     3.25081983
      22
Molecule      15906 -2038.67472575   CCC1C(C)OC1C
C     -0.01018743     1.69666425     0.11550965
C      0.02496713     0.16568866     0.19159636
C     -1.35340710    -0.47763319     0.04877919
C     -1.95962905    -0.67798010    -1.37473929
C     -1.29868793    -0.12265501    -2.62129625
O     -1.79793514    -2.11166633    -1.27573399
C     -1.44601067    -2.02902043     0.12380725
C     -0.23227708    -2.87189991     0.46348914
H      0.98931791     2.12122742     0.25170901
H     -0.38884927     2.04558433    -0.85005488
H     -0.65848078     2.11339575     0.89442025
H      0.71403056    -0.22528927    -0.56523385
H      0.44593702    -0.13243569     1.16045021
H     -2.04467447     0.02118447     0.73541380
H     -3.02978905    -0.41991830    -1.39088669
H     -0.22010746    -0.30017723    -2.62552239
H     -1.72272825    -0.61856150    -3.50063919
H     -1.48192927     0.95214465    -2.72009062
H     -2.29479433    -2.35162606     0.74650341
H      0.64163931    -2.57716685    -0.12296732
H      0.01309793    -2.78991069     1.52790068
H     -0.44615628    -3.92351313     0.24698984
      20
Molecule      15907 -1852.69284181   CCC1C(O)CC1O
C     -0.24715593     1.71403236     0.16235755
C     -0.09233356     0.20748160     0.39588417
C     -1.33679108    -0.58409161     0.02138415
C     -1.79985587    -0.67542808    -1.46010989
O     -0.63748485    -0.67724043    -2.29191411
C     -2.29813947    -2.11496946    -1.16540216
C     -1.31657027    -2.14944540     0.04420620
O     -0.06269549    -2.72213358    -0.25526455
H      0.65350874     2.25547352     0.46825272
H     -0.42067803     1.92891487    -0.89690029
H     -1.09005365     2.12376607     0.73083035
H      0.76407612    -0.16588019    -0.17237982
H      0.13516243     0.01368260     1.45182163
H     -2.19301150    -0.24187044     0.61565376
H     -2.52857240     0.06148776    -1.81910616
H     -0.90667033    -0.94696247    -3.17639445
H     -3.34677015    -2.13176909    -0.85449405
H     -2.13719124    -2.86632030    -1.94414244
H     -1.66400226    -2.63566584     0.95905027
H      0.24384014    -2.29778150    -1.06774748
      19
Molecule      15908 -1722.71868803   CN1CC(O)C1CO
C      0.09638669     1.53268834     0.16394804
N      0.09725153     0.08129865     0.14160865
C     -1.19679011    -0.59653694     0.37777083
C     -0.46807768    -1.65835679     1.23500298
O     -0.21122689    -2.88790332     0.59678990
C      0.71220066    -0.63435039     1.29018008
C      2.13835653    -1.11337647     1.02891471
O      2.92579606    -0.09391580     0.43163750
H      1.12465048     1.90317341     0.16331295
H     -0.41446589     1.92078120    -0.72395247
H     -0.41184481     1.94225988     1.05728118
H     -1.89988943     0.01078435     0.97000596
H     -1.71145969    -0.95568383    -0.52137384
H     -0.92394069    -1.90893651     2.19315731
H      0.06830225    -2.70371785    -0.30667255
H      0.66881118    -0.03427753     2.21338161
H      2.63044948    -1.38343479     1.96837112
H      2.11811969    -2.01500439     0.40092235
H      2.49908059     0.10401776    -0.41016048
      22
Molecule      15909 -2032.02375289   COC1C(C)CC1C
C      0.01715122     1.40051270    -0.12868359
O      0.01356775     0.01659150     0.14103844
C     -1.26162380    -0.58671515     0.06754391
C     -1.56538891    -1.28643961    -1.30344536
C     -0.89233866    -0.78231078    -2.57051130
C     -1.06272073    -2.61943024    -0.68144793
C     -1.23187115    -1.99515095     0.73092506
C     -0.19413220    -2.27984410     1.80476274
H      1.04117860     1.75501820     0.01600482
H     -0.29197863     1.63084937    -1.15771429
H     -0.64719027     1.94497690     0.56037782
H     -2.02311746     0.11435356     0.43884764
H     -2.65197368    -1.32739950    -1.44159657
H      0.17756862    -0.62885310    -2.40143234
H     -1.00399024    -1.51077214    -3.38147829
H     -1.32343586     0.16352433    -2.91735910
H     -1.62454198    -3.52955976    -0.90757243
H     -0.00709271    -2.79327092    -0.91569037
H     -2.23585770    -2.21569717     1.11089345
H      0.80538748    -2.00073717     1.46284951
H     -0.40141925    -1.71664786     2.72134052
H     -0.18807426    -3.34507255     2.06107221
      20
Molecule      15910 -1847.75936237   COC1C(C)CC1O
C      0.21643895     1.38863165    -0.10077687
O      0.04194807    -0.01380032     0.00589818
C      0.63842260    -0.56824157     1.16482141
C      0.12888162    -2.01539048     1.41859139
C     -1.26271033    -2.39627180     0.93693889
C      1.37132512    -2.55894936     0.65594278
C      2.04497823    -1.16852906     0.82637588
O      2.73062339    -0.60621378    -0.25973125
H      1.27713949     1.66658223    -0.14369405
H     -0.27682700     1.70361156    -1.02401182
H     -0.25038174     1.91095114     0.74744260
H      0.56952013     0.14102139     2.00013294
H      0.22646365    -2.22908280     2.48869951
H     -1.39970688    -2.12338018    -0.11237003
H     -1.42274503    -3.47518666     1.03716965
H     -2.03982465    -1.88735110     1.51740575
H      1.88829881    -3.43033272     1.06441562
H      1.14192574    -2.74876857    -0.39794435
H      2.72350933    -1.13807574     1.68337382
H      2.07164699    -0.50196483    -0.95782257
      20
Molecule      15911 -1847.85788136   COC1C(C)OC1C
C     -0.12478893     1.51373863    -0.11618252
O     -0.07641542     0.15181131     0.25351094
C     -1.29959051    -0.52050062     0.11795820
C     -1.57083227    -1.25236781    -1.23249432
C     -0.58202399    -1.08265342    -2.36787830
O     -1.44269336    -2.54049270    -0.58407423
C     -1.27782452    -1.94293344     0.72429763
C     -0.02328688    -2.41167345     1.43263401
H      0.86276118     1.93660621     0.08274017
H     -0.35827776     1.64839999    -1.18164335
H     -0.87414407     2.06245865     0.47479310
H     -2.12419873     0.11754470     0.46351103
H     -2.59995245    -1.10736799    -1.59181881
H      0.44319663    -1.07234951    -1.99100532
H     -0.68987973    -1.91529274    -3.06989101
H     -0.76696653    -0.15212099    -2.91547308
H     -2.16164049    -2.14185477     1.34714944
H      0.86951277    -2.15902540     0.85795245
H      0.05646491    -1.94637910     2.42033895
H     -0.06519662    -3.49727715     1.56489747
      18
Molecule      15912 -1662.21987261   COC1C(O)CC1O
C      0.11816440     1.24975188     0.17821745
O     -0.02035210    -0.14017531    -0.07327543
C      0.63530617    -0.58130876    -1.25198474
C      2.00422035    -1.24739621    -0.89775859
O      2.67471513    -0.76032840     0.23447527
C      1.27871809    -2.62110878    -0.81390872
C      0.08510535    -1.99581154    -1.59610279
O     -1.22722158    -2.27154567    -1.20066742
H      1.17049439     1.53077315     0.30524548
H     -0.31274615     1.84292353    -0.64048775
H     -0.42872318     1.46457830     1.09959478
H      0.60455765     0.19698647    -2.02371479
H      2.71127598    -1.19602476    -1.72981387
H      2.01739883    -0.72802269     0.94013317
H      1.77568536    -3.49494631    -1.23945216
H      0.98523064    -2.84398962     0.21681976
H      0.15980125    -2.19669550    -2.66898122
H     -1.39195650    -1.71067364    -0.43093248
      18
Molecule      15913 -1664.90122057   OCC1C(O)CC1O
O      0.07163956     1.40015933    -0.09323999
C      0.05213768     0.00067933     0.12259647
C     -1.37901764    -0.54695189     0.08627071
C     -1.98965224    -0.59620020    -1.34120857
O     -1.38202571     0.30344859    -2.25256017
C     -1.62266928    -2.10190892    -1.43159717
C     -1.47848843    -2.09585625     0.11724223
O     -0.36041920    -2.72642299     0.69891613
H     -0.28330010     1.53157188    -0.98082144
H      0.68830965    -0.52785631    -0.60073686
H      0.48069001    -0.17690513     1.11271015
H     -1.97204351    -0.01071315     0.83120829
H     -3.07650669    -0.44371403    -1.31976030
H     -1.79186262     0.20194866    -3.11668399
H     -2.34141713    -2.78712020    -1.88836714
H     -0.64244788    -2.22487106    -1.90022691
H     -2.40871496    -2.42225673     0.60293908
H     -0.48437585    -3.67899085     0.64220963
      18
Molecule      15914 -1800.92456564   C#CC12CCC1CC2
C     -0.02573530    -1.21239063    -0.27792233
C     -0.01480924    -0.01897092    -0.11710362
C      0.00785000     1.40592975     0.07417176
C     -0.50885523     2.30450368    -1.09613284
C      0.80037078     3.14537245    -1.04944045
C      1.33868603     2.27920886     0.11623509
C      0.95964921     2.78142062     1.53082771
C     -0.35785117     1.95313614     1.49296672
H     -0.03822368    -2.26438772    -0.41953129
H     -0.63745526     1.74998704    -2.02716837
H     -1.43903025     2.83691086    -0.87926631
H      1.39319044     3.06399334    -1.96335013
H      0.68101016     4.20751896    -0.81673260
H      2.32623485     1.83495660    -0.00809681
H      1.64949052     2.44789390     2.30947785
H      0.84499240     3.86550344     1.62127282
H     -1.29109730     2.52192221     1.52794002
H     -0.40336882     1.16845133     2.24988507
      16
Molecule      15915 -1612.07308090   C#CC12CCC1CO2
C      0.01344641    -1.21730405    -0.18839888
C      0.02919468    -0.02111928    -0.06345536
C      0.05885620     1.41484528     0.05431255
C     -0.54702305     2.29143621    -1.07600832
C      0.70692235     3.21767337    -1.02382367
C      1.34640215     2.31645028     0.06580833
C      0.92205860     2.65074843     1.50031476
O     -0.31237877     1.90509397     1.36970807
H     -0.00477525    -2.27453598    -0.28854096
H     -0.65611532     1.75613323    -2.02158308
H     -1.50395748     2.73735093    -0.79867033
H      1.27021669     3.23574811    -1.95874017
H      0.52575254     4.25002213    -0.71332229
H      2.35237874     1.93606581    -0.10120266
H      1.56335690     2.21860211     2.27893307
H      0.74474250     3.70943178     1.72644254
      16
Molecule      15916 -1612.62340671   C#CC12CCC1OC2
C      0.04539419    -1.20153339    -0.21368746
C      0.02343340    -0.00500201    -0.08622733
C     -0.00327763     1.42249040     0.06108879
C     -0.52750706     2.29405795    -1.13115973
C      0.77008313     3.15733021    -1.08867253
C      1.25308836     2.36923217     0.14321898
O      0.78757548     2.93283566     1.38173186
C     -0.33411642     2.02791234     1.44645192
H      0.06708301    -2.25748069    -0.32307426
H     -0.64791265     1.72179336    -2.05166747
H     -1.46304217     2.81773524    -0.91981197
H      1.40577307     3.01385083    -1.96636340
H      0.64664485     4.22670490    -0.90707664
H      2.28965898     2.02783293     0.19837769
H     -1.29517206     2.55060278     1.52747808
H     -0.23112354     1.31695115     2.27444108
      16
Molecule      15917 -1548.77243571   C#CC12CNC1CN2
C     -0.08856642    -1.21592896    -0.22600223
C     -0.03133479    -0.02477956    -0.06671437
C      0.04696039     1.40840473     0.08619604
C     -0.41807944     2.27451039    -1.12638636
N      0.78576680     3.14506947    -1.00970375
C      1.35425492     2.29092719     0.05942282
C      0.95350250     2.80290194     1.45748757
N     -0.25376142     1.92814018     1.44231920
H     -0.14018168    -2.26933992    -0.34938144
H     -0.47009131     1.69644510    -2.05515023
H     -1.36812227     2.80446757    -0.98690227
H      1.34602574     3.13966866    -1.85324432
H      2.35883586     1.89851416    -0.10071549
H      1.63301208     2.53815185     2.27563663
H      0.76652603     3.88109921     1.47157563
H     -1.14581075     2.40487039     1.52246500
      15
Molecule      15918 -1485.18815623   C#CC12CNC1CO2
C     -0.04813010    -1.21888096    -0.12713916
C     -0.00486905    -0.02087524    -0.03027404
C      0.05720726     1.41405519     0.05690822
C     -0.46135115     2.27760252    -1.12455533
N      0.70038660     3.20348560    -0.97596903
C      1.33359895     2.32074935     0.03037405
C      0.92777520     2.69965057     1.46009847
O     -0.31183311     1.95006573     1.34957049
H     -0.09069448    -2.27751280    -0.20253921
H     -0.48005587     1.72251328    -2.06888209
H     -1.43473661     2.74598340    -0.95147120
H      1.24505900     3.28781802    -1.82523142
H      2.34834949     1.97579629    -0.16824471
H      1.56674876     2.28391528     2.24927774
H      0.75571668     3.76692589     1.62791190
      15
Molecule      15919 -1485.90979212   C#CC12COC1CN2
C     -0.11569436    -1.23269871    -0.21189882
C     -0.03622009    -0.04231711    -0.06106774
C      0.05600238     1.38889546     0.08952074
C     -0.36504714     2.26975076    -1.11928833
O      0.85032430     3.04542470    -1.04808620
C      1.35081304     2.27555247     0.05282937
C      0.92083000     2.84743844     1.41659015
N     -0.25201841     1.92838798     1.43412207
H     -0.18225943    -2.28580193    -0.33206214
H     -0.44073441     1.72911015    -2.06972852
H     -1.26832123     2.87427472    -0.96573500
H      2.36946916     1.91658029    -0.09994906
H      1.60218785     2.65736048     2.25336786
H      0.70108263     3.91894107     1.36382096
H     -1.16443949     2.36403962     1.52179295
      14
Molecule      15920 -1421.82789764   C#CC12COC1CO2
C     -0.05551773    -1.23273116    -0.13211581
C     -0.00190330    -0.03596350    -0.03184122
C      0.06341847     1.39653340     0.06247191
C     -0.42631519     2.28035470    -1.10718208
O      0.74940556     3.12197829    -1.01398266
C      1.32156964     2.31608092     0.02340092
C      0.89248644     2.74288929     1.43075731
O     -0.31532654     1.93927975     1.34882838
H     -0.10343207    -2.29083954    -0.21362443
H     -0.47630596     1.77012728    -2.07560131
H     -1.35704777     2.81951200    -0.90490147
H      2.35114748     2.01571186    -0.17432810
H      1.54465097     2.39088370     2.23953497
H      0.68239449     3.81036792     1.54837521
      17
Molecule      15921 -1719.25734580   N#CC12CCC1CC2
N     -0.03513082    -1.15564316    -0.32607492
C     -0.02623135    -0.01113330    -0.15265358
C     -0.00171176     1.41492670     0.06261974
C     -0.51395448     2.32333225    -1.09937021
C      0.80372971     3.15130868    -1.04732980
C      1.33577545     2.27107484     0.11151020
C      0.96038257     2.75918107     1.53335445
C     -0.35648195     1.92922616     1.49350498
H     -0.65239892     1.78051262    -2.03561169
H     -1.43844479     2.85889326    -0.86994049
H      1.39417871     3.06988816    -1.96221648
H      0.69434862     4.21180507    -0.80524707
H      2.31724943     1.81616354    -0.01718303
H      1.65337384     2.42137581     2.30661149
H      0.84208971     3.84165988     1.63065544
H     -1.29190704     2.49187574     1.54401536
H     -0.39279458     1.13116659     2.23657399
      16
Molecule      15922 -1592.85372089   N#CC12CCC1CN2
N     -0.02501626    -1.13682349    -0.45480825
C      0.00227106    -0.00919112    -0.19956641
C      0.04637223     1.41679674     0.08236549
C     -0.52689806     2.35757439    -1.03432602
C      0.82475300     3.13035693    -1.08122019
C      1.36273512     2.28804481     0.09698526
C      0.90091759     2.77080426     1.49491339
N     -0.21026055     1.78432543     1.48210521
H     -0.78610028     1.84339702    -1.96142821
H     -1.39660090     2.92867545    -0.69898694
H      1.37048086     2.95343529    -2.01041460
H      0.78055544     4.20874180    -0.90797874
H      2.35716636     1.85285932     0.02110303
H      1.60189938     2.59597912     2.31729436
H      0.59989527     3.82626979     1.51482312
H     -1.14172563     2.13562322     1.67876035
      15
Molecule      15923 -1528.40159582   N#CC12CCC1CO2
N      0.00838005    -1.16614216    -0.19832029
C      0.01654599    -0.01710078    -0.07018971
C      0.04782648     1.42995419     0.05303588
C     -0.55232884     2.29850830    -1.08188014
C      0.70118927     3.22587591    -1.01810034
C      1.34408933     2.31044401     0.05980367
C      0.93485325     2.63206787     1.50389966
O     -0.31140465     1.89777854     1.36712009
H     -0.64877011     1.76123805    -2.02765371
H     -1.51425133     2.73864245    -0.81427634
H      1.26296767     3.25964171    -1.95284816
H      0.51678456     4.25149062    -0.68964356
H      2.34292811     1.91942071    -0.12120579
H      1.57242375     2.18007598     2.27258298
H      0.76526773     3.68775335     1.74370836
      16
Molecule      15924 -1593.29360503   N#CC12CCC1NC2
N      0.00454228    -1.13966667    -0.44640743
C     -0.01287334    -0.00320102    -0.22750668
C     -0.02249060     1.41058204     0.04352635
C     -0.53158701     2.36367293    -1.09252954
C      0.84391712     3.09689142    -1.10852384
C      1.27301905     2.30981116     0.14623545
N      0.73346396     2.90202658     1.39480692
C     -0.34016471     1.88089719     1.48763839
H     -0.78950948     1.84897628    -2.01868375
H     -1.38211784     2.97301420    -0.78010361
H      1.43862962     2.83897645    -1.98893136
H      0.82621731     4.18072312    -0.98417219
H      2.28270952     1.89719898     0.19950906
H      1.38053103     2.89078899     2.17308382
H     -1.34362957     2.28883873     1.65268270
H     -0.15236397     1.08794013     2.22078845
      15
Molecule      15925 -1529.66037981   N#CC12CCC1OC2
N      0.05899270    -1.15032005    -0.25505032
C      0.02820153    -0.00190128    -0.11752686
C     -0.00622933     1.42827883     0.04614286
C     -0.52782596     2.30219068    -1.14178211
C      0.76551401     3.17157258    -1.08160459
C      1.25363044     2.36571481     0.13786231
O      0.79475721     2.90705451     1.38730729
C     -0.32973512     2.00632164     1.44380154
H     -0.63841451     1.73818976    -2.06843828
H     -1.46883135     2.81426153    -0.92949994
H      1.40243974     3.05000576    -1.96109163
H      0.63352948     4.23535336    -0.87735039
H      2.28743507     2.01630980     0.18131680
H     -1.28917690     2.52893342     1.53266597
H     -0.22648436     1.28203156     2.25952160
      16
Molecule      15926 -1588.29047203   N#CC12CCN1CC2
N      0.00840626    -1.13259142    -0.31645620
C      0.00046602     0.01026229    -0.14022890
C     -0.04194026     1.44646922     0.08244364
C     -0.52623722     2.32275942    -1.10610152
C      0.80478319     3.10542921    -0.95938572
N      1.27602990     2.21274648     0.14941195
C      0.90033069     2.72554940     1.50744931
C     -0.42489559     1.91965406     1.51233220
H     -0.63409799     1.77595257    -2.04353955
H     -1.44646385     2.87750958    -0.91178077
H      1.46481761     3.04804624    -1.82879790
H      0.71030496     4.15567717    -0.66482398
H      1.62340270     2.41721069     2.26699506
H      0.79622409     3.81461368     1.55005959
H     -1.35059227     2.49652194     1.56364838
H     -0.46812345     1.11531227     2.24757651
      15
Molecule      15927 -1466.07233528   N#CC12CNC1CN2
N     -0.11370631    -1.15963231    -0.26384126
C     -0.05794651    -0.01682134    -0.09527177
C      0.03004264     1.42286096     0.07586254
C     -0.42191026     2.29477418    -1.13547853
N      0.78982509     3.15021514    -1.00458531
C      1.35129053     2.27952851     0.05219341
C      0.96186212     2.77666138     1.46132003
N     -0.25125760     1.90979227     1.43654892
H     -0.47332298     1.72070297    -2.06682258
H     -1.36822547     2.82984897    -0.99670742
H      1.35022223     3.16196059    -1.84780108
H      2.34666069     1.86875789    -0.11552915
H      1.64157192     2.49705118     2.27325699
H      0.77997053     3.85500700     1.48622984
H     -1.14540995     2.37379129     1.55311297
      14
Molecule      15928 -1401.01905614   N#CC12CNC1CO2
N     -0.05952048    -1.16661106    -0.13144635
C     -0.02531234    -0.01548129    -0.02884735
C      0.04238124     1.42961943     0.06302789
C     -0.46676583     2.28572291    -1.12504826
N      0.70237488     3.20012562    -0.97328637
C      1.33195537     2.31142528     0.02762694
C      0.93874653     2.68912338     1.46396908
O     -0.31100154     1.94670334     1.35445542
H     -0.48472871     1.72401222    -2.06544104
H     -1.43781289     2.75978040    -0.95762489
H      1.24517936     3.29450234    -1.82251704
H      2.33893770     1.94924713    -0.17700157
H      1.57462776     2.26294081     2.24842294
H      0.77169087     3.75570711     1.63478785
      14
Molecule      15929 -1402.31486319   N#CC12COC1CN2
N     -0.14278110    -1.17609299    -0.25311657
C     -0.06435804    -0.03381521    -0.09358895
C      0.03788657     1.40404521     0.07582713
C     -0.36916654     2.29285296    -1.12998543
O      0.85229757     3.05621215    -1.04106673
C      1.34688765     2.26458670     0.04537386
C      0.92996064     2.81736262     1.42301273
N     -0.25244322     1.90964356     1.42608717
H     -0.44064948     1.75893002    -2.08438157
H     -1.26888440     2.90096098    -0.97686122
H      2.35672852     1.88708043    -0.11715929
H      1.61144727     2.60488768     2.25321187
H      0.71871304     3.89074283     1.38748860
H     -1.16419276     2.33770951     1.54625370
      13
Molecule      15930 -1336.71125824   N#CC12COC1CO2
N     -0.05763328    -1.18206311    -0.15368993
C     -0.01579937    -0.03221175    -0.04490384
C      0.05127962     1.41051262     0.06057782
C     -0.43057844     2.29272721    -1.11124317
O      0.74973021     3.12621160    -1.00868939
C      1.31999847     2.30926944     0.01939252
C      0.90128408     2.72562939     1.43563310
O     -0.31515454     1.92670661     1.34791613
H     -0.47718461     1.78236450    -2.07948206
H     -1.35984278     2.83425354    -0.91173371
H      2.34369297     1.99561858    -0.18530083
H      1.55084065     2.35905236     2.23844299
H      0.69353094     3.79144868     1.56328911
      18
Molecule      15931 -1776.37388517   O=CC12CCC1CC2
O     -0.26367946     0.09550215    -0.11899401
C     -0.02082329     1.24799566     0.14743790
C      1.31543169     1.89810264     0.02639227
C      1.64427972     3.06888590     0.99011818
C      2.04972415     3.97743076    -0.20581050
C      1.62304662     2.87111502    -1.20670232
C      2.74798116     1.91057558    -1.65898214
C      2.50808743     1.01141705    -0.40984106
H     -0.83348181     1.93547856     0.48501391
H      0.75531551     3.43510353     1.51389995
H      2.41373605     2.85282857     1.73607105
H      1.46999651     4.90027739    -0.27896483
H      3.11023159     4.24018282    -0.25760733
H      0.86106865     3.13895732    -1.93982588
H      2.52201560     1.39992821    -2.59804077
H      3.73743470     2.36849949    -1.74806899
H      3.32828198     0.97159623     0.31159135
H      2.19376727    -0.00683741    -0.64426362
      16
Molecule      15932 -1587.98863997   O=CC12CCC1CO2
O     -0.75142089     1.16678635     0.70814058
C      0.18154813     0.90082304    -0.00857176
C      1.41593317     1.74531905    -0.11971534
C      1.81481008     2.67685949     1.04679302
C      2.00370208     3.85829858     0.04636469
C      1.55523734     2.94922518    -1.12701200
C      2.66805388     2.09030778    -1.74908662
O      2.51633691     1.05848012    -0.74340653
H      0.18662118     0.00743034    -0.67180254
H      0.98481227     2.82107908     1.74135738
H      2.69980755     2.34219009     1.59071352
H      1.33010807     4.69720355     0.23071610
H      3.02077784     4.24786060    -0.04812900
H      0.75101118     3.29426756    -1.77491405
H      2.44601531     1.70046202    -2.75004452
H      3.67467173     2.52644896    -1.74886851
      16
Molecule      15933 -1587.02227539   O=CC12CCC1OC2
O     -0.25886709     0.11685954    -0.24314649
C     -0.03573616     1.25293567     0.09721168
C      1.29952976     1.91539544     0.02831388
C      1.61584654     3.08153667     1.00557073
C      2.04600062     3.99604022    -0.18119874
C      1.72725701     2.85391754    -1.17213766
O      2.84822359     2.01840899    -1.47339612
C      2.50696841     1.07911067    -0.42240988
H     -0.85543156     1.90619048     0.47801707
H      0.72342524     3.44369920     1.52457746
H      2.37829028     2.85515943     1.75469228
H      1.41621714     4.88047491    -0.30600237
H      3.09441745     4.29924518    -0.20526477
H      1.11016328     3.06565456    -2.04964969
H      3.31460233     0.96116581     0.30951534
H      2.22461009     0.10362795    -0.83039330
      17
Molecule      15934 -1646.50452547   O=CC12CCN1CC2
O     -0.22414712     0.01797360    -0.09363289
C     -0.00971547     1.20324071    -0.09647364
C      1.35755282     1.83268373    -0.07240354
C      1.57758349     2.95594064     0.97386320
C      2.01856638     3.85887618    -0.20741291
N      1.64690917     2.80927541    -1.21210913
C      2.81141507     1.95257112    -1.61735376
C      2.55917094     0.94819367    -0.46046666
H     -0.84036412     1.94566410    -0.13093199
H      0.65556330     3.28491224     1.46100152
H      2.31968934     2.73749243     1.74436500
H      1.43895879     4.77742561    -0.33483312
H      3.08276825     4.12055879    -0.22214517
H      2.66886561     1.53830466    -2.61934652
H      3.76890822     2.48332934    -1.59561548
H      3.34671973     0.87999717     0.29321331
H      2.27054831    -0.05916614    -0.76366250
      16
Molecule      15935 -1526.03023753   O=CC12CNC1CN2
O     -0.75558075     1.18388477     0.73116337
C      0.17507355     0.89895954     0.01613112
C      1.41619023     1.72899623    -0.12178532
C      1.70694483     2.77073015     0.98855679
N      1.92810044     3.84672376    -0.02153040
C      1.53378200     2.94969511    -1.12403457
C      2.74565826     2.21605600    -1.74259477
N      2.53357717     1.06810837    -0.81545222
H      0.16892743    -0.00323746    -0.63389076
H      0.82392440     2.91533502     1.61914729
H      2.57878374     2.56866404     1.62116008
H      1.29539686     4.62849650     0.09863293
H      0.72878262     3.28773585    -1.77822605
H      2.64124798     1.91928405    -2.79237214
H      3.67818777     2.77371330    -1.61115727
H      3.32468109     0.82464086    -0.22904117
      15
Molecule      15936 -1461.34530645   O=CC12CNC1CO2
O     -0.73595776     1.11596339     0.67858607
C      0.22074306     0.85525694    -0.00922606
C      1.42210802     1.74092133    -0.12766455
C      1.75454663     2.72894198     1.01287549
N      2.01017696     3.82052996     0.02473669
C      1.53719866     2.97836474    -1.08868138
C      2.67131090     2.16904379    -1.74286375
O      2.54686981     1.11055654    -0.75484721
H      0.27333322    -0.06104888    -0.63655963
H      0.87672544     2.88825368     1.64776961
H      2.62191532     2.46463478     1.62417850
H      1.43413576     4.63855522     0.18077698
H      0.73415478     3.36962420    -1.71431883
H      2.45497899     1.79069251    -2.74951479
H      3.65284357     2.65164433    -1.71811689
      15
Molecule      15937 -1462.14726355   O=CC12COC1CN2
O     -0.77545129     1.14397819     0.72037507
C      0.14855835     0.87820330    -0.00811025
C      1.38217103     1.72304500    -0.14256829
C      1.66851977     2.77320624     0.95189507
O      1.79940664     3.84132542    -0.01960509
C      1.51662588     2.95996247    -1.10620072
C      2.77224181     2.27226367    -1.68581034
N      2.51737125     1.08367414    -0.82415094
H      0.14951344    -0.01869788    -0.66497231
H      0.81583286     2.94134355     1.61734798
H      2.58399342     2.61777648     1.53522865
H      0.74238465     3.33587757    -1.77753859
H      2.73868825     2.02695533    -2.75306552
H      3.68371663     2.84073787    -1.47263909
H      3.28316684     0.79398146    -0.22469106
      14
Molecule      15938 -1397.02746840   O=CC12COC1CO2
O     -0.75683441     1.09630779     0.66790887
C      0.19921145     0.83655320    -0.01899092
C      1.39476068     1.73205227    -0.14070976
C      1.73842572     2.72221174     0.98560167
O      1.90132377     3.81454943     0.04090805
C      1.52335746     2.98856592    -1.05994690
C      2.69120613     2.21826807    -1.69759272
O      2.52861777     1.11561104    -0.76429884
H      0.26289799    -0.08680720    -0.63396392
H      0.90051144     2.90603827     1.66551464
H      2.65544354     2.49610793     1.53752190
H      0.74884489     3.42764654    -1.69077074
H      2.52371039     1.88744785    -2.72961150
H      3.66548613     2.70856305    -1.60872654
      22
Molecule      15939 -2082.28098626   CCC12CCC1CC2
C      0.08030354     1.57017295    -0.09486295
C      0.12562971     0.03711156    -0.07028000
C      0.66248172    -0.52016814     1.23424446
C      2.18071305    -0.32902422     1.53042011
C      2.32964038    -1.85607289     1.80521998
C      0.81790247    -2.06311027     1.53235772
C     -0.09214990    -1.91205818     2.77801610
C     -0.23555966    -0.38489441     2.50093147
H      1.07893716     1.99800530     0.04479435
H     -0.31080292     1.94120704    -1.04724384
H     -0.56056103     1.96009194     0.70330335
H     -0.88274703    -0.36187035    -0.24676864
H      0.74690989    -0.32418389    -0.90132448
H      2.75051092     0.01018418     0.66001525
H      2.41700936     0.33605204     2.36639817
H      2.97873534    -2.36177341     1.08583687
H      2.66253594    -2.13343625     2.81015647
H      0.54622446    -2.83721684     0.81146742
H     -1.03762828    -2.45466872     2.69919222
H      0.37363216    -2.18629626     3.72958740
H      0.14547110     0.28357381     3.27874119
H     -1.26191192    -0.08265198     2.27161135
      20
Molecule      15940 -1897.50203798   CCC12CCC1CO2
C     -0.05579322     1.52477513     0.03668638
C     -0.13980226    -0.00434290    -0.04940864
C      0.67976526    -0.55640190    -1.19093902
C      0.23640564    -0.32299073    -2.66157187
C      0.51790681    -1.82679215    -2.97429783
C      0.95550193    -2.06180194    -1.50437462
C      2.41972473    -1.70566829    -1.21251471
O      2.10298982    -0.30718133    -1.02567836
H      0.98442707     1.84204396     0.15077503
H     -0.45433242     1.99658699    -0.86781231
H     -0.62613563     1.90302410     0.89001869
H      0.21729221    -0.44961904     0.88726087
H     -1.18255065    -0.32228310    -0.17697177
H     -0.81522882    -0.04238242    -2.77015706
H      0.85411808     0.40492611    -3.19126827
H     -0.37963227    -2.38445503    -3.25115023
H      1.28733855    -2.02640082    -3.72538346
H      0.51359210    -2.89592207    -0.95928598
H      2.82816270    -2.14705464    -0.29386801
H      3.13436721    -1.86603455    -2.03052004
      20
Molecule      15941 -1894.77299930   CCC12CCC1OC2
C     -0.12413372     1.53560919     0.03169773
C     -0.09171489     0.00397491    -0.05468338
C      0.74306529    -0.49953724    -1.21322352
C      0.19919933    -0.31918884    -2.66598231
C      0.43446421    -1.83608344    -2.95056778
C      1.04182769    -1.99622345    -1.54097072
O      2.46432597    -1.75892893    -1.51503747
C      2.27914310    -0.37774362    -1.13037705
H      0.88213661     1.94629579     0.16989675
H     -0.53867018     1.97560759    -0.88155271
H     -0.73813664     1.87184812     0.87242499
H      0.30333273    -0.40925817     0.88276553
H     -1.11614824    -0.37904475    -0.15185127
H     -0.85416136    -0.02781276    -2.69782288
H      0.76361912     0.37818899    -3.29090718
H     -0.49335275    -2.39777099    -3.09103787
H      1.12490982    -2.08424592    -3.75938499
H      0.75301573    -2.85459588    -0.92637773
H      2.76210316     0.31906521    -1.82773396
H      2.66486568    -0.19183680    -0.11782387
      18
Molecule      15942 -1707.96029283   CCC12COC1CO2
C     -0.01503811     1.56563923     0.00697392
C     -0.10371226     0.03382679    -0.01666260
C      0.67121515    -0.55777149    -1.16544901
C      0.16635250    -0.44056853    -2.61967349
O      0.47440036    -1.83608831    -2.87489971
C      0.91703271    -2.04321660    -1.52381100
C      2.40149947    -1.71819398    -1.31771450
O      2.09885478    -0.31915965    -1.07839759
H      1.02842875     1.88653481     0.06767740
H     -0.45089818     2.00466975    -0.89706870
H     -0.55103266     1.97501315     0.86775954
H      0.29089882    -0.37558937     0.92055306
H     -1.14968628    -0.28785764    -0.09264618
H     -0.90863191    -0.24721853    -2.73052443
H      0.73879314     0.24304252    -3.25508908
H      0.47756167    -2.92660876    -1.05629118
H      2.86256595    -2.18047147    -0.43530814
H      3.03589035    -1.87211578    -2.19689423
      20
Molecule      15943 -1891.20811800   COC12CCC1CC2
C     -0.15235156     1.39847848    -0.07589041
O     -0.12470748    -0.01383336    -0.07839930
C      0.68302749    -0.55440060    -1.08142897
C      0.16596864    -0.46520482    -2.54741152
C      0.31470738    -2.01346452    -2.68115985
C      0.81876388    -2.10776454    -1.21643449
C      2.35671041    -1.97637254    -1.05595845
C      2.22535058    -0.42772199    -0.90910529
H      0.84651794     1.82857299     0.09025031
H     -0.54919548     1.80322448    -1.01877445
H     -0.80774380     1.70732068     0.74187142
H     -0.87540883    -0.13619411    -2.58880451
H      0.75552748     0.14580576    -3.23674083
H     -0.63491530    -2.52412553    -2.85588953
H      1.02843047    -2.35694196    -3.43517757
H      0.30050922    -2.79673518    -0.54960227
H      2.75106446    -2.46217065    -0.16065024
H      2.93906570    -2.32269612    -1.91435417
H      2.75087258     0.18171798    -1.64970963
H      2.49227071    -0.07439321     0.09006239
      18
Molecule      15944 -1702.20916854   COC12CCC1OC2
C     -0.12391870     1.36818842    -0.02042834
O     -0.08380184    -0.04599160    -0.05599856
C      0.67255526    -0.55078777    -1.10657943
C      0.11055213    -0.44730676    -2.55682475
C      0.32190473    -1.98672238    -2.73416784
C      0.88631385    -2.07413936    -1.29702444
O      2.31967905    -1.91193799    -1.25436905
C      2.21448023    -0.49105230    -1.00112686
H      0.87787816     1.80193298     0.11606243
H     -0.56240038     1.78808770    -0.93707645
H     -0.74727144     1.65032425     0.83061099
H     -0.94405656    -0.16228016    -2.55854488
H      0.65527266     0.20510681    -3.24385763
H     -0.60977652    -2.53902857    -2.87908664
H      1.04059562    -2.29049393    -3.49727804
H      0.52550388    -2.84927527    -0.61735330
H      2.75449434     0.10656734    -1.74576936
H      2.56799707    -0.23553139     0.00621827
      20
Molecule      15945 -1893.05174082   OCC12CCC1CC2
O     -0.07190378     1.43973470     0.15945726
C      0.01410477     0.01902722     0.16769911
C     -1.37322881    -0.52811633    -0.04276719
C     -2.39046809    -0.36986639     1.12221431
C     -2.69362236    -1.89864457     1.07545909
C     -1.69068050    -2.07168552    -0.09595803
C     -2.30033029    -1.89084503    -1.51131606
C     -2.00238309    -0.36135896    -1.45479622
H      0.81118538     1.79617945     0.29342602
H      0.68339017    -0.34309312    -0.63117739
H      0.41913282    -0.34890990     1.12574055
H     -1.92657760    -0.04366365     2.05689822
H     -3.23260953     0.29588074     0.91572053
H     -2.39866907    -2.42652744     1.98598076
H     -3.72605325    -2.17861791     0.84491197
H     -0.92473610    -2.84183262     0.01836089
H     -1.74518687    -2.41079553    -2.29630537
H     -3.35342180    -2.17438124    -1.60105307
H     -2.87073845     0.30118554    -1.50001766
H     -1.28529615    -0.02604090    -2.20880844
      18
Molecule      15946 -1709.11679278   OCC12CCC1CO2
O      0.04631995     1.40877093    -0.07326461
C      0.08081370     0.01020548     0.15171196
C     -1.31242801    -0.56302163     0.06611693
C     -2.34626217    -0.35292476     1.19626032
C     -2.79443898    -1.84179771     1.04019348
C     -1.72304846    -2.06172275    -0.06433452
C     -2.17626376    -1.66968904    -1.47732263
O     -1.88947658    -0.26873874    -1.23957619
H     -0.43403599     1.52830756    -0.90212735
H      0.73242081    -0.50034481    -0.57647682
H      0.50536103    -0.14477588     1.14940767
H     -1.89272161    -0.13296761     2.16639396
H     -3.09492508     0.40913050     0.97358660
H     -2.62398201    -2.44384836     1.93515530
H     -3.82641710    -1.99920792     0.71503720
H     -1.03725689    -2.90205216     0.04001733
H     -1.55335040    -2.07107933    -2.28697765
H     -3.23226160    -1.83880315    -1.72269795
      18
Molecule      15947 -1705.32600807   OCC12CCC1OC2
O     -0.06935274     1.42074233     0.16717333
C      0.00648709     0.00018871     0.17319321
C     -1.39405978    -0.52351800     0.00592582
C     -2.39491553    -0.37143561     1.18910273
C     -2.73309993    -1.89387866     1.10552511
C     -1.78464356    -2.02803091    -0.10708752
O     -2.44533344    -1.80188793    -1.36781393
C     -2.06028004    -0.40544404    -1.37737936
H      0.81999789     1.77218665     0.27001511
H      0.64369896    -0.36993675    -0.64686359
H      0.43588025    -0.37267712     1.11788385
H     -1.91124898    -0.07840780     2.12389869
H     -3.22327673     0.31680763     1.00558332
H     -2.40395875    -2.46069454     1.98100839
H     -3.76897796    -2.15735979     0.88202144
H     -1.08569666    -2.86942129    -0.14871854
H     -2.92343031     0.26671490    -1.45302225
H     -1.36500407    -0.18853470    -2.19923420
      17
Molecule      15948 -1582.13272161   OCC12CNC1CO2
O     -0.00314752     1.44840826    -0.12575129
C      0.07792915     0.05089034     0.09319498
C     -1.30238646    -0.55583779     0.06004222
C     -2.27702438    -0.42825583     1.25159367
N     -2.76977842    -1.81830141     0.99726741
C     -1.72545173    -2.04528825    -0.03326240
C     -2.22824513    -1.68228321    -1.43854534
O     -1.94352237    -0.27365392    -1.21315384
H     -0.51575608     1.55789559    -0.93661885
H      0.71157948    -0.44124443    -0.66249966
H      0.54665109    -0.09458118     1.07217379
H     -1.75706148    -0.30157466     2.20946072
H     -3.04747137     0.34164100     1.15395909
H     -2.67475653    -2.42739469     1.80053365
H     -1.06992207    -2.90823443     0.09464081
H     -1.62501416    -2.07834258    -2.26550534
H     -3.29132326    -1.86696617    -1.61978799
      17
Molecule      15949 -1582.53056261   OCC12COC1CN2
O      0.01257525     1.42961851    -0.25286791
C      0.06451733     0.07975002     0.17399899
C     -1.30926993    -0.55044783     0.06978479
C     -2.31600569    -0.47953184     1.23325783
O     -2.65589431    -1.87959070     1.07831111
C     -1.67713275    -2.05952441     0.03774838
C     -2.26121868    -1.83184972    -1.36784865
N     -1.89941277    -0.38030470    -1.28908837
H     -0.34702829     1.39319627    -1.14947922
H      0.77932581    -0.50324489    -0.42857158
H      0.42295178     0.08309021     1.20847041
H     -1.86645304    -0.28637724     2.21650562
H     -3.18027787     0.18283836     1.09718637
H     -1.00638209    -2.90126605     0.22440116
H     -1.73331602    -2.33803713    -2.18377930
H     -3.33033918    -2.05469234    -1.43438559
H     -2.70111028     0.24216894    -1.30745056
      16
Molecule      15950 -1518.99962144   OCC12COC1CO2
O      0.00187886     1.44288199    -0.06178202
C      0.09202781     0.03803546     0.10152085
C     -1.28381678    -0.57313005     0.04355403
C     -2.27299671    -0.48446725     1.21826088
O     -2.66814432    -1.87113888     1.02522085
C     -1.72343582    -2.05189326    -0.04053420
C     -2.28489991    -1.67764174    -1.41926775
O     -1.92823908    -0.28132139    -1.22381289
H     -0.47945931     1.58681077    -0.88585773
H      0.73037312    -0.42055195    -0.66993557
H      0.55626317    -0.14269808     1.07634196
H     -1.81502415    -0.33738997     2.20409495
H     -3.10163595     0.21608022     1.07807759
H     -1.10446345    -2.94373259     0.07422666
H     -1.74663793    -2.10769582    -2.27310129
H     -3.36296193    -1.82419875    -1.53858200
      18
Molecule      15951 -1799.59738311   C#CC1CCC11CC1
C     -0.28021390    -0.96808435    -0.72197254
C     -0.17269314     0.15464423    -0.30220407
C     -0.01178598     1.50214573     0.20139750
C      0.09775918     1.72750944     1.74867384
C      1.23737188     2.75476888     1.49784137
C      1.36884092     2.19626798     0.07637336
C      2.59590242     1.56452591    -0.50650394
C      1.99396450     2.80009571    -1.14107747
H     -0.38846278    -1.95883499    -1.08779457
H     -0.79328898     2.14871901    -0.21592263
H     -0.80438569     2.08226933     2.25006517
H      0.45685833     0.82698094     2.25003474
H      0.87724414     3.78877550     1.51277504
H      2.11746320     2.68241995     2.14157379
H      3.52929773     1.67061190     0.03750706
H      2.47737720     0.61780941    -1.02349459
H      1.48033458     2.68394075    -2.09060479
H      2.51884544     3.74409563    -1.03057003
      17
Molecule      15952 -1676.46622009   C#CC1CCC11CN1
C     -0.29301989    -1.01146090    -0.68511848
C     -0.17086091     0.11815860    -0.28850565
C      0.00735535     1.47501046     0.18164388
C      0.10383501     1.76091189     1.72064587
C      1.24256282     2.78254785     1.43886637
C      1.39679766     2.14838962     0.05533225
C      2.59502851     1.53408545    -0.54827848
N      1.99348585     2.76368464    -1.11593812
H     -0.41183590    -2.00933309    -1.02796307
H     -0.75300416     2.12902816    -0.26382261
H     -0.80409684     2.13250387     2.19743303
H      0.46012588     0.88104768     2.25907590
H      0.87588893     3.81128139     1.37315530
H      2.11169734     2.75806079     2.09907797
H      3.56966891     1.67653746    -0.08858166
H      2.46743061     0.59507676    -1.08031902
H      1.45508337     2.53303228    -1.94865393
      16
Molecule      15953 -1614.01522271   C#CC1CCC11CO1
C     -0.31244344    -1.07682885    -0.59966278
C     -0.17316547     0.07027498    -0.26493082
C      0.02394650     1.44229074     0.14897827
C      0.08546782     1.78593512     1.67961003
C      1.26705176     2.75933251     1.39916610
C      1.43136507     2.07479586     0.04223785
C      2.62550418     1.50150265    -0.57269687
O      1.96303694     2.65672568    -1.12250801
H     -0.44658895    -2.08704142    -0.89774563
H     -0.69450578     2.10065168    -0.35297028
H     -0.82149171     2.21007063     2.11110523
H      0.39220450     0.91772993     2.26496574
H      0.93441605     3.79492943     1.28206984
H      2.11778003     2.73469184     2.08281936
H      3.60402247     1.69303724    -0.13438527
H      2.53889394     0.59184188    -1.16376405
      16
Molecule      15954 -1609.77890629   C#CC1COC11CC1
C     -0.07633806    -1.13229138    -0.35724345
C     -0.06531912     0.05142532    -0.14590028
C     -0.03473353     1.47586301     0.10537897
C      0.02286071     1.97278673     1.57919704
O      1.19680622     2.76604393     1.31037644
C      1.31133105     2.21546622    -0.00033721
C      2.60495441     1.73101938    -0.55726145
C      1.91344305     2.96176990    -1.13779359
H     -0.09207595    -2.17821952    -0.54012258
H     -0.82145904     1.98200677    -0.46258710
H     -0.82061225     2.58586083     1.91101116
H      0.21923173     1.17880874     2.30770897
H      3.49174377     1.89589126     0.04504045
H      2.60070500     0.81005474    -1.13091951
H      1.44689923     2.88613747    -2.11497770
H      2.34785794     3.93042976    -0.91404705
      15
Molecule      15955 -1485.45359274   C#CC1NCC11CO1
C     -0.23185617    -1.12997488    -0.50498663
C     -0.09798514     0.01832120    -0.17485588
C      0.07911727     1.41217839     0.19211214
N      0.19315679     1.70703681     1.65340295
C      1.30650454     2.66758712     1.42482606
C      1.46823029     2.06889085     0.02894079
C      2.64324284     1.58608737    -0.68414160
O      1.90234420     2.74687411    -1.11841724
H     -0.35432860    -2.14712638    -0.78479574
H     -0.67142221     2.02979042    -0.32389705
H     -0.64452517     2.11287706     2.05488490
H      1.01027198     3.72440467     1.37580604
H      2.14076590     2.56021732     2.12502134
H      3.63717135     1.79200791    -0.29063222
H      2.55586938     0.71295031    -1.32738752
      16
Molecule      15956 -1607.49979189   C#CC1OCC11CC1
C     -0.07969448    -1.13662313    -0.41199094
C     -0.03170008     0.02893268    -0.12087961
C      0.03956442     1.44558055     0.19671245
O      0.03338108     1.73161791     1.62057019
C      1.28865296     2.44779068     1.54732608
C      1.40481086     2.14331335     0.06010931
C      2.59408053     1.69359537    -0.72222766
C      1.89943395     2.99356588    -1.06576109
H     -0.13066172    -2.16880317    -0.65752014
H     -0.78053897     1.97935900    -0.30427780
H      1.16838425     3.50660865     1.81130615
H      2.05224610     1.99734673     2.19373576
H      3.56561101     1.74237182    -0.24056021
H      2.46393429     0.84701957    -1.38843553
H      1.30505880     3.03207872    -1.97336352
H      2.39808799     3.92578435    -0.81912007
      15
Molecule      15957 -1483.42485462   C#CC1OCC11CN1
C     -0.09619399    -1.16326363    -0.39462654
C     -0.03361483     0.00429179    -0.11452830
C      0.05523900     1.42083539     0.19165167
O      0.05480338     1.72565740     1.60967472
C      1.28615622     2.48504161     1.51848188
C      1.42615834     2.11148180     0.05024217
C      2.58447760     1.68835139    -0.75315749
N      1.89522649     2.97285643    -1.01508282
H     -0.15814929    -2.19722855    -0.63033391
H     -0.75259725     1.96632386    -0.31929278
H      1.12806712     3.55430176     1.70367676
H      2.05322387     2.09976136     2.19950718
H      3.59033430     1.78512166    -0.35347084
H      2.44018875     0.86036899    -1.44238823
H      1.29467960     2.89655164    -1.83329620
      14
Molecule      15958 -1420.39654854   C#CC1OCC11CO1
C     -0.12880911    -1.19486266    -0.34707302
C     -0.05071752    -0.02162197    -0.09748644
C      0.06039001     1.39744608     0.17968518
O      0.05742009     1.72900938     1.59557145
C      1.29371833     2.47493031     1.50272308
C      1.44462020     2.06104640     0.04506013
C      2.59796539     1.69638239    -0.76608328
O      1.82947925     2.89198114    -1.01625654
H     -0.20682551    -2.23262347    -0.55990838
H     -0.71760353     1.95852829    -0.35618272
H      1.14393291     3.55178502     1.64870116
H      2.05025544     2.10658835     2.20431995
H      3.60340248     1.86281777    -0.38312881
H      2.49853385     0.91341258    -1.51520322
      17
Molecule      15959 -1717.87494244   N#CC1CCC11CC1
N     -0.36323655    -0.80063834    -0.89746923
C     -0.23910465     0.25295265    -0.43634307
C     -0.04501527     1.57239052     0.13907136
C      0.05568646     1.69290946     1.69729346
C      1.26171004     2.65901130     1.52166673
C      1.36714698     2.20222843     0.06150869
C      2.56151265     1.56257069    -0.58056818
C      2.01390150     2.86933345    -1.11099394
H     -0.80582070     2.25034538    -0.26163087
H     -0.83190011     2.07646563     2.20186232
H      0.34483951     0.74389510     2.15115344
H      0.97251412     3.71043477     1.61612599
H      2.13021417     2.47637763     2.15836283
H      3.49861058     1.58284263    -0.03354744
H      2.40320102     0.66580256    -1.17085562
H      1.49186620     2.85239691    -2.06257089
H      2.57906458     3.77777027    -0.92781793
      16
Molecule      15960 -1594.25557704   N#CC1CCC11CN1
N     -0.38740680    -0.83296259    -0.87602733
C     -0.24608707     0.22517496    -0.43037024
C     -0.02736473     1.55025747     0.12086223
C      0.06616870     1.72023290     1.67547467
C      1.26935038     2.68573375     1.47399838
C      1.39643508     2.15524053     0.04416281
C      2.56208178     1.52954959    -0.61310666
N      2.02603788     2.83128863    -1.07125496
H     -0.76429220     2.24318150    -0.29977793
H     -0.82549246     2.11613854     2.16175809
H      0.35640195     0.78612431     2.15845029
H      0.97066343     3.73777737     1.48949777
H      2.12981058     2.55105625     2.13158003
H      3.53988528     1.58088336    -0.14192464
H      2.39016460     0.64681318    -1.22352762
H      1.48452706     2.71056462    -1.92444299
      15
Molecule      15961 -1531.65585992   N#CC1CCC11CO1
N     -0.39974325    -0.90168325    -0.78925722
C     -0.24247594     0.17704188    -0.40292849
C     -0.00600452     1.51985743     0.09376615
C      0.05213946     1.75105803     1.64329770
C      1.29246775     2.67036985     1.44186949
C      1.43312881     2.08572520     0.03598017
C      2.59708247     1.50500489    -0.62964273
O      1.98535147     2.73023798    -1.07983504
H     -0.69890811     2.21865110    -0.38487445
H     -0.83686062     2.19890335     2.08649002
H      0.29588924     0.83014071     2.17447886
H      1.02435329     3.73004118     1.40459056
H      2.13260879     2.53925464     2.12579857
H      3.58298177     1.61688581    -0.18181445
H      2.46907873     0.65128743    -1.29224391
      16
Molecule      15962 -1590.47483249   N#CC1CNC11CC1
N     -0.07889804    -1.08378078    -0.38470341
C     -0.05551811     0.05169217    -0.16753187
C     -0.01240061     1.48043028     0.09522040
C     -0.03549489     1.92715751     1.59385114
N      1.33911797     2.48172961     1.46991277
C      1.37595107     2.15537806     0.03812906
C      2.58957120     1.69705189    -0.70053969
C      1.92105421     3.01442632    -1.05883572
H     -0.76790584     1.97837239    -0.51794385
H     -0.81873924     2.66034230     1.80824503
H     -0.10423744     1.10945209     2.31573004
H      1.38077932     3.47879258     1.65286537
H      3.53095937     1.73716824    -0.16343161
H      2.48996625     0.86262095    -1.38689927
H      1.36981268     3.07999734    -1.99190238
H      2.42665150     3.93249630    -0.77429276
      15
Molecule      15963 -1526.86043256   N#CC1COC11CC1
N     -0.09547066    -1.05724556    -0.43640007
C     -0.08206708     0.07573151    -0.20699905
C     -0.04594567     1.49924670     0.07581602
C      0.01456955     1.94264572     1.56570158
O      1.21889926     2.69731898     1.33251813
C      1.31666211     2.20753452    -0.00347186
C      2.59621202     1.72467505    -0.59344024
C      1.92452342     2.99340654    -1.11026252
H     -0.82941160     2.00811090    -0.49084000
H     -0.81248646     2.57546439     1.89976445
H      0.16944733     1.12154245     2.27296457
H      3.48688584     1.84357045     0.01372134
H      2.57702114     0.83320247    -1.21176020
H      1.45096742     2.97186427    -2.08656149
H      2.37579312     3.94289616    -0.84289004
      16
Molecule      15964 -1589.40179130   N#CC1NCC11CC1
N     -0.25872548    -0.88804459    -0.81824077
C     -0.14690274     0.16846619    -0.36290968
C      0.01847754     1.52368973     0.16812317
N      0.15544081     1.61348020     1.64170983
C      1.29953056     2.55735260     1.52171694
C      1.41037525     2.17903016     0.04301258
C      2.59831421     1.62154599    -0.67375944
C      1.98324848     2.93227427    -1.11310984
H     -0.77406489     2.15604599    -0.25757023
H     -0.66417261     1.97535219     2.11536984
H      1.03839377     3.61304750     1.67945185
H      2.14768347     2.30133275     2.16539536
H      3.55316232     1.64812080    -0.15905120
H      2.44733287     0.74828015    -1.29990189
H      1.42242669     2.94678208    -2.04232766
H      2.52033559     3.85163227    -0.90219493
      15
Molecule      15965 -1465.31995142   N#CC1NCC11CN1
N     -0.27378600    -0.92967162    -0.77166882
C     -0.14958453     0.13680909    -0.34331297
C      0.03415757     1.50223578     0.15009129
N      0.15759175     1.64266322     1.62021920
C      1.30456218     2.58342688     1.48257355
C      1.43927207     2.13641553     0.02700578
C      2.59637159     1.60414706    -0.71406441
N      1.98813899     2.90868843    -1.06352134
H     -0.73398202     2.14306236    -0.30828896
H     -0.66682662     2.02022087     2.07255145
H      1.04357496     3.64660638     1.56400141
H      2.13868021     2.36296547     2.15506154
H      3.59073198     1.66710110    -0.28129646
H      2.43040564     0.75264892    -1.36874679
H      1.41487987     2.82565104    -1.90017678
      14
Molecule      15966 -1402.38953682   N#CC1NCC11CO1
N     -0.29943417    -0.98657246    -0.68832724
C     -0.15817434     0.09734051    -0.31290304
C      0.04761756     1.47545309     0.12988136
N      0.14552847     1.66654070     1.59863550
C      1.31943016     2.57160876     1.45845999
C      1.46922534     2.07380462     0.02082246
C      2.62381213     1.59621284    -0.72980653
O      1.93154630     2.81819791    -1.06789781
H     -0.67870595     2.12509701    -0.37784794
H     -0.67733243     2.08128876     2.01970385
H      1.08685502     3.64412557     1.49040403
H      2.13321527     2.35624556     2.15694347
H      3.62315388     1.72885061    -0.32016040
H      2.50321689     0.78259421    -1.44194992
      15
Molecule      15967 -1523.92745330   N#CC1OCC11CC1
N     -0.08081626    -1.06618461    -0.47365353
C     -0.04744477     0.05089749    -0.17935655
C      0.01954354     1.47851489     0.15357654
O     -0.00972630     1.73000634     1.57063813
C      1.28901987     2.37981723     1.54619406
C      1.40225407     2.13854552     0.04532167
C      2.58102903     1.70284066    -0.76244804
C      1.91519812     3.03230190    -1.03839833
H     -0.79270359     2.00157925    -0.36779018
H      1.21912066     3.42699117     1.86330371
H      2.01539192     1.85206235     2.17515835
H      3.55112995     1.70384744    -0.27619241
H      2.43632231     0.89529747    -1.47268998
H      1.32239483     3.13042792    -1.94223011
H      2.43151238     3.93976820    -0.74202587
      14
Molecule      15968 -1399.31536793   N#CC1OCC11CN1
N     -0.10212875    -1.08282021    -0.48752603
C     -0.05489191     0.03265948    -0.18874749
C      0.03304028     1.45602289     0.14711313
O      0.01138739     1.71287356     1.56121434
C      1.28707009     2.41116440     1.52545346
C      1.42484416     2.10789534     0.03898878
C      2.57284575     1.69666770    -0.78767241
N      1.91968658     3.01090479    -0.97508366
H     -0.76603300     1.99809411    -0.37765835
H      1.17827669     3.47353102     1.76887522
H      2.02087272     1.94507591     2.19101449
H      3.57842986     1.74131641    -0.37914806
H      2.40987489     0.91367541    -1.52391044
H      1.32310065     3.00743306    -1.79928290
      13
Molecule      15969 -1335.99652496   N#CC1OCC11CO1
N     -0.13625371    -1.11167956    -0.44352754
C     -0.07214160     0.01019265    -0.17399017
C      0.04171967     1.43504787     0.13736751
O      0.01800141     1.71431149     1.55083638
C      1.29611769     2.40253314     1.51527734
C      1.44677366     2.06017193     0.03761412
C      2.59152288     1.71099104    -0.79352706
O      1.84890245     2.93579715    -0.97467217
H     -0.72538049     1.99678259    -0.41029750
H      1.19312867     3.47362501     1.72190182
H      2.02046082     1.95401837     2.20272832
H      3.59866798     1.83341169    -0.40003624
H      2.47607165     0.97474967    -1.58631255
      18
Molecule      15970 -1773.66178925   O=CC1CCC11CC1
O      0.59518282    -0.24564372    -0.02699288
C      0.32968934     0.92192457     0.10777941
C      1.29948983     2.05962428    -0.05202752
C      0.75571680     3.31978065    -0.80187983
C      1.22147771     4.23018283     0.36935665
C      1.49631040     2.96455573     1.19063869
C      1.00067829     2.68457651     2.58509354
C      2.48137051     2.77801205     2.30333372
H     -0.70210844     1.24661119     0.38463046
H      2.23968997     1.67469671    -0.45463744
H      1.19643346     3.50832157    -1.78188194
H     -0.33271291     3.29429429    -0.91020625
H      2.12847310     4.79685977     0.13761982
H      0.47516640     4.92118184     0.77080328
H      0.52609969     3.49914207     3.12314866
H      0.58871593     1.70573949     2.80847842
H      3.06191070     1.86110509     2.32476633
H      3.01726688     3.65525827     2.65235998
      17
Molecule      15971 -1650.67118834   O=CC1CCC11CN1
O      0.81291285    -0.23991265    -0.03559751
C      0.43590157     0.90357088    -0.10188404
C      1.34066550     2.10213157    -0.15499979
C      0.80427072     3.40393430    -0.82243920
C      1.24573655     4.23053998     0.42019984
C      1.43696953     2.91042049     1.16874638
C      0.90050473     2.49442345     2.48771501
N      2.34805593     2.69105416     2.27412150
H     -0.65184511     1.15197009    -0.08134357
H      2.32873985     1.79867577    -0.51258585
H      1.25261516     3.66851847    -1.78082423
H     -0.28314912     3.37547166    -0.94100637
H      2.19660163     4.74931568     0.27034187
H      0.52088294     4.93609870     0.83277344
H      0.43073741     3.22827937     3.13745081
H      0.52409777     1.48041807     2.59893109
H      2.81885026     1.79329642     2.18248447
      16
Molecule      15972 -1588.67199779   O=CC1CCC11CO1
O     -0.50248546     0.56262602    -0.29917129
C      0.56393335     0.71125502     0.24353007
C      1.42910800     1.93382330     0.10725972
C      0.93996197     3.08472788    -0.81142893
C      1.22404539     4.11434241     0.32248072
C      1.38280947     2.94072821     1.28999055
C      0.83676908     2.75917215     2.63690154
O      2.24646260     2.91253536     2.39998688
H      0.96859095    -0.06966528     0.92739682
H      2.46692728     1.63075313    -0.07186569
H      1.49044796     3.22260684    -1.74227298
H     -0.12169465     2.97144121    -1.03626528
H      2.17207211     4.64287488     0.18840925
H      0.44209922     4.84217772     0.55048292
H      0.35443344     3.59701855     3.13812130
H      0.52660475     1.77302725     2.97947389
      16
Molecule      15973 -1584.24680101   O=CC1COC11CC1
O      0.12100457    -0.14428907     0.01279049
C      0.09902705     1.05150123     0.14871296
C      1.29776427     1.95388122     0.01381640
C      1.03015010     3.28212083    -0.74095494
O      1.18761438     4.06470027     0.46053332
C      1.51771415     2.89473424     1.20751651
C      1.14814461     2.74171217     2.64652627
C      2.60580142     2.88660523     2.22753342
H     -0.84470364     1.58820626     0.40237007
H      2.16622530     1.37846443    -0.30807628
H      1.78009880     3.53104936    -1.49914426
H      0.02702665     3.39169433    -1.16984251
H      0.67731428     3.59558763     3.12161297
H      0.80348337     1.77576457     3.00150834
H      3.25445623     2.01908178     2.29173243
H      3.08961783     3.83686156     2.42635494
      16
Molecule      15974 -1524.83106694   O=CC1NCC11CN1
O     -0.49832367     1.46868408     1.00639505
C      0.21387047     1.03750559     0.13342728
C      1.54322648     1.65540447    -0.23280673
N      2.32105370     0.91927115    -1.25151263
C      2.53265548     2.14866460    -2.06602159
C      1.45955666     2.84182161    -1.22577976
C      0.25957750     3.60631121    -1.62601678
N      1.39092695     4.25381761    -0.92560532
H     -0.07935668     0.17944970    -0.51150673
H      2.08240325     1.93267539     0.68437829
H      3.16919105     0.48515254    -0.90735717
H      3.51579407     2.62135011    -1.94467762
H      2.32797980     2.01459872    -3.13330952
H      0.13103810     3.90929468    -2.66156473
H     -0.66181643     3.43583189    -1.07599109
H      1.16078105     4.40086456     0.05489416
      15
Molecule      15975 -1461.32397113   O=CC1NCC11CO1
O     -0.51182023     1.35020432     1.03221284
C      0.22686929     0.96893033     0.16049539
C      1.52070309     1.66151963    -0.21157644
N      2.33366663     0.94093906    -1.21854547
C      2.48088490     2.15380314    -2.06892824
C      1.39357635     2.82352775    -1.22775935
C      0.23316588     3.63219942    -1.59455121
O      1.36027046     4.17944898    -0.88160446
H     -0.00539153     0.08893462    -0.48072757
H      2.03964167     1.99450909     0.69649862
H      3.20447971     0.56023158    -0.86848608
H      3.44065953     2.67739151    -1.97212623
H      2.26948314     1.98480668    -3.13000398
H      0.12031671     3.97892601    -2.62030299
H     -0.68362791     3.55336925    -1.01380858
      16
Molecule      15976 -1583.53332274   O=CC1OCC11CC1
O     -0.64897610     1.38336916     0.72045818
C      0.18919945     0.95702761    -0.03232416
C      1.52656410     1.63349611    -0.25351963
O      2.37355000     0.90071786    -1.15727795
C      2.41357265     1.99325212    -2.10791667
C      1.49814328     2.82904350    -1.21937535
C      0.34090166     3.70329568    -1.59300520
C      1.54994821     4.28827738    -0.89849953
H      0.03421499     0.04707019    -0.65492711
H      2.00591416     1.82698868     0.71566473
H      3.43229838     2.37888703    -2.23981167
H      2.00756901     1.69854910    -3.08385656
H      0.19365685     3.92543150    -2.64515799
H     -0.57387499     3.59918740    -1.01924361
H      1.44760111     4.58462471     0.14038250
H      2.22714160     4.90820350    -1.47786393
      15
Molecule      15977 -1459.72444949   O=CC1OCC11CN1
O     -0.63004965     1.36179619     0.77075050
C      0.19293053     0.94085382    -0.00241752
C      1.51524093     1.63242109    -0.25188647
O      2.36448522     0.92005041    -1.16496832
C      2.43079794     2.03805707    -2.08792501
C      1.45674414     2.82829119    -1.22150154
C      0.30939105     3.69662965    -1.55264921
N      1.53182544     4.23969811    -0.92046093
H      0.03049704     0.03208614    -0.62331190
H      2.00622425     1.85165909     0.70705417
H      3.43770394     2.46731293    -2.14466409
H      2.08749961     1.75965027    -3.09065676
H      0.14726833     4.01584740    -2.57857551
H     -0.58967682     3.59390364    -0.95117605
H      1.37804488     4.40750905     0.07134405
      14
Molecule      15978 -1394.27395685   O=CC1OCC11CO1
O     -0.37265833     0.17952270    -0.25755029
C     -0.03593290     1.26701559     0.12411844
C      1.32282880     1.88848225    -0.11466749
O      2.26479621     1.02942976    -0.76426574
C      2.41485569     1.91421496    -1.89817311
C      1.39635552     2.87728674    -1.29725057
C      0.41268325     3.77788511    -1.89278652
O      1.56509369     4.26293388    -1.17691669
H     -0.72850216     1.93800088     0.68616284
H      1.70375928     2.31457225     0.82588283
H      3.42821966     2.32464441    -1.97727274
H      2.13156782     1.42864375    -2.83863210
H      0.42485811     3.95184916    -2.96729202
H     -0.54417549     3.94839305    -1.40267526
      17
Molecule      15979 -1666.39469311   O=CN1CCC11CC1
O      0.00505729     0.01139555     0.32618013
C      0.08134027     1.22437867     0.36684442
N      1.18328164     1.93032575     0.04199249
C      2.49624947     1.46871485    -0.41310051
C      2.94909631     2.95948988    -0.47946654
C      1.53985861     3.33837018     0.00418618
C      0.66064119     4.46507827    -0.44463247
C      1.13415633     4.38366322     0.99761260
H     -0.75974605     1.87728240     0.67912597
H      3.01537148     0.84573763     0.32085343
H      2.46247899     0.93819057    -1.36894125
H      3.75379522     3.22190116     0.20917745
H      3.19842234     3.31490225    -1.48056338
H      1.09351016     5.22261392    -1.09033481
H     -0.38270763     4.24637246    -0.64673224
H      0.40542702     4.11086968     1.75377986
H      1.88996333     5.08567009     1.33540721
      16
Molecule      15980 -1530.10151897   CN=C1NCC11CO1
C     -0.00425815     1.36652744    -0.10488993
N     -0.05141457    -0.07529431    -0.28942799
C     -1.11272566    -0.67665097     0.02124927
N     -2.36529487    -0.31386457     0.55759879
C     -2.94176567    -1.67029850     0.41707439
C     -1.54709764    -2.12209665    -0.05876144
C     -1.12175079    -3.18291430    -0.97039057
O     -0.83333116    -3.23054873     0.43371247
H      1.02391622     1.66931973     0.11388318
H     -0.30202356     1.88447584    -1.02704097
H     -0.64859223     1.72802119     0.71076923
H     -2.86260132     0.53126437     0.31851361
H     -3.27568212    -2.10675946     1.36248054
H     -3.73258153    -1.75845604    -0.33590614
H     -1.84903499    -3.91245818    -1.32420174
H     -0.26301757    -3.00770693    -1.61537715
      17
Molecule      15981 -1657.72564979   CN=C1OCC11CC1
C      0.09441219     1.37880462    -0.01700591
N      0.28316639    -0.06384350    -0.06573496
C      0.56933494    -0.68303614     0.98145019
O      0.75883419    -0.23555356     2.28846310
C      1.03510558    -1.59350694     2.75650136
C      0.83220313    -2.10527480     1.33392085
C      0.12602215    -3.32400089     0.81194728
C      1.59088114    -3.12296320     0.53070510
H      0.80325710     1.85791825    -0.70170149
H     -0.91099097     1.62258534    -0.37824986
H      0.22316970     1.81335471     0.98114587
H      2.04720075    -1.66789835     3.16459190
H      0.29759931    -1.90808475     3.50050044
H     -0.15870610    -4.08531749     1.53075366
H     -0.57950938    -3.16840178     0.00335318
H      1.88740394    -2.82984737    -0.47027809
H      2.30496140    -3.74719753     1.05774978
      16
Molecule      15982 -1533.51391546   CN=C1OCC11CN1
C     -0.04476191     1.37377793     0.14436544
N     -0.07464559    -0.07712280     0.26343952
C     -1.10824005    -0.70330536    -0.05444595
O     -2.34242029    -0.27514707    -0.53107546
C     -2.88028606    -1.63948517    -0.50718188
C     -1.51883145    -2.13831680    -0.03170778
C     -0.69364164    -3.32513781    -0.34312625
N     -1.24382109    -3.11744249     1.00611797
H      0.70518268     1.65914392    -0.60203122
H     -1.00636673     1.81695537    -0.13875201
H      0.27561595     1.80416239     1.09913277
H     -3.69320471    -1.73171377     0.21694908
H     -3.20471501    -1.94959247    -1.50337865
H     -1.13120766    -4.15543683    -0.89051835
H      0.36616612    -3.15713532    -0.51400138
H     -0.52708613    -2.74635275     1.62751529
      15
Molecule      15983 -1467.18804711   CN=C1OCC11CO1
C     -0.05811451     1.40382218     0.14351818
N     -0.06100017    -0.04704496     0.26091022
C     -1.08747306    -0.69017455    -0.03384539
O     -2.33471692    -0.27663020    -0.50591440
C     -2.85911401    -1.63991544    -0.50509972
C     -1.48873397    -2.13813277    -0.04648888
C     -0.71434295    -3.34375441    -0.33890658
O     -1.24167231    -3.07742420     0.96855937
H      0.70069422     1.70073578    -0.58888668
H     -1.02224088     1.83067822    -0.15518104
H      0.23973620     1.83641737     1.10440954
H     -3.66141182    -1.76019702     0.22731519
H     -3.19166616    -1.93774081    -1.50247123
H     -1.18537167    -4.16640531    -0.87467489
H      0.36709560    -3.26609771    -0.42856145
      22
Molecule      15984 -2081.48467674   CCC1CCC11CC1
C      0.00467043     1.56962595    -0.10981332
C      0.02408889     0.05050509     0.09221007
C     -1.36798489    -0.56791213     0.07445657
C     -2.15210207    -0.60328060    -1.27423120
C     -2.60028582    -2.05916696    -0.95794758
C     -1.52891716    -2.10073367     0.13918734
C     -0.41549259    -3.10718787     0.21953686
C     -1.44371993    -3.01020091     1.32549139
H      1.01657125     1.98650002    -0.10156726
H     -0.45693712     1.83510279    -1.06698251
H     -0.56775585     2.06677979     0.68130750
H      0.63513613    -0.41792574    -0.69020699
H      0.51634525    -0.18304747     1.04638672
H     -1.98352779    -0.09724877     0.85303845
H     -2.93902018     0.14054943    -1.41718368
H     -1.47379114    -0.56212447    -2.13231543
H     -3.61743579    -2.10496722    -0.55480501
H     -2.51475446    -2.79149691    -1.76578021
H     -0.45647583    -3.96566249    -0.44418591
H      0.59047822    -2.75774544     0.42901003
H     -1.12836477    -2.58773365     2.27517525
H     -2.17794068    -3.80504448     1.41602275
      20
Molecule      15985 -1896.59340427   CCC1CCC11CO1
C      0.04640263     1.58806184     0.06144277
C     -0.08049765     0.06163056     0.01297143
C      0.62882865    -0.55798753    -1.18365505
C      2.19093312    -0.56330052    -1.24114943
C      2.15255279    -2.01666704    -1.80106969
C      0.69907086    -2.08449876    -1.33117421
C      0.05167816    -3.11822563    -0.52039528
O     -0.30885477    -2.90152296    -1.89365018
H      1.09588078     1.89671367     0.11607170
H     -0.38748102     2.04865598    -0.83293418
H     -0.46839880     2.00267954     0.93352752
H      0.32606139    -0.37190848     0.93628819
H     -1.14224143    -0.21642428    -0.01754875
H      0.22712743    -0.13697702    -2.11450273
H      2.66899317     0.19373388    -1.86465177
H      2.62937255    -0.52264720    -0.23957374
H      2.21685649    -2.04218050    -2.89290143
H      2.85600452    -2.74347327    -1.38822113
H      0.57636496    -4.05163775    -0.31748505
H     -0.71146326    -2.84863987     0.20851102
      20
Molecule      15986 -1893.18289030   CCC1COC11CC1
C      0.04313407     1.56651253     0.04980659
C     -0.20220884     0.07720850    -0.21383604
C      0.71416760    -0.49200079    -1.29107922
C      2.20182880    -0.71021151    -0.92133142
O      2.10894323    -2.12894448    -1.18149795
C      0.72308936    -2.00730064    -1.50545213
C     -0.26821190    -3.04925297    -1.10016873
C      0.09368434    -2.84404020    -2.56713559
H      1.07187215     1.74833594     0.38004462
H     -0.12311302     2.16162554    -0.85501040
H     -0.62570498     1.94726527     0.82746237
H     -0.06514312    -0.49433333     0.71268343
H     -1.24738105    -0.07305564    -0.51425248
H      0.58865677     0.06548715    -2.22529484
H      2.94189958    -0.22653970    -1.56852925
H      2.45305250    -0.50662342     0.12791709
H      0.12429761    -3.93355163    -0.60944777
H     -1.24953963    -2.73717410    -0.75744694
H     -0.63962023    -2.38698209    -3.22460653
H      0.71915807    -3.59605488    -3.03634321
      20
Molecule      15987 -1893.93778419   CCC1OCC11CC1
C      0.22450440     1.54114205     0.11543912
C     -0.01742948     0.03144506     0.02155078
C      0.49238216    -0.55025709    -1.28621207
O      1.93153810    -0.40287793    -1.43348132
C      2.12006371    -1.82254370    -1.61589278
C      0.62919758    -2.06919958    -1.42192661
C     -0.04200867    -3.15034216    -0.63211458
C     -0.26302537    -3.04112220    -2.12544481
H      1.29066897     1.76104686     0.01232080
H     -0.30752387     2.07819502    -0.67778094
H     -0.11686395     1.93823313     1.07593552
H      0.47831000    -0.48405288     0.85252669
H     -1.09091715    -0.18669213     0.10477465
H     -0.02438567    -0.07685221    -2.13583510
H      2.51530323    -2.05846374    -2.61346978
H      2.78840506    -2.25008208    -0.85667296
H      0.57202624    -3.96589953    -0.26255211
H     -0.85890320    -2.87577561     0.02738633
H     -1.22900979    -2.68820213    -2.47384957
H      0.19691608    -3.78459480    -2.76918846
      19
Molecule      15988 -1770.00905663   CCC1OCC11CN1
C      0.20332261     1.55327692     0.09418980
C     -0.00899772     0.03703665     0.03845637
C      0.50185647    -0.56604726    -1.25918156
O      1.93589270    -0.40791018    -1.42087532
C      2.14029812    -1.82727530    -1.61136253
C      0.65943208    -2.08574802    -1.37100878
C     -0.04250543    -3.15879323    -0.64072921
N     -0.15366477    -3.03512687    -2.11157286
H      1.26390368     1.79183677    -0.02313520
H     -0.34610191     2.06018098    -0.70685713
H     -0.13815252     1.96565419     1.04804637
H      0.50444751    -0.44809218     0.87679483
H     -1.07731720    -0.20004171     0.13614498
H     -0.02979004    -0.12476516    -2.11838573
H      2.48335948    -2.06723715    -2.62536969
H      2.84204796    -2.24335853    -0.87841947
H      0.50289319    -4.03453566    -0.29837574
H     -0.89613742    -2.88811616    -0.02412839
H     -1.04676234    -2.61694682    -2.36453351
      18
Molecule      15989 -1707.25999226   CCC1OCC11CO1
C      0.09802268     1.57013641     0.03649882
C     -0.26349711     0.10205168    -0.21045850
C      0.66846213    -0.55970579    -1.20944848
O      2.04602285    -0.61854902    -0.74175544
C      2.14001960    -2.04175345    -0.96843721
C      0.66515968    -2.08304093    -1.34742355
C     -0.37605065    -3.07884451    -1.10829098
O      0.12196920    -2.80200310    -2.42958731
H      1.12621650     1.65308238     0.39922022
H      0.01755341     2.15756683    -0.88465969
H     -0.56557289     2.01996544     0.78062188
H     -0.22638712    -0.45899487     0.73105204
H     -1.28969040     0.02189706    -0.59299960
H      0.61366099    -0.05636471    -2.18635692
H      2.81841992    -2.29220429    -1.79416030
H      2.44268224    -2.58728335    -0.06684317
H     -0.10888199    -4.05469925    -0.70470567
H     -1.40134815    -2.76278975    -0.92218569
      20
Molecule      15990 -1890.32521218   COC1CCC11CC1
C      0.15844671     1.49312763    -0.23459861
O     -0.32286253     0.21873461    -0.59623016
C      0.65148626    -0.60016333    -1.18445053
C      1.69543947    -1.31451377    -0.27172588
C      1.42960595    -2.62883651    -1.06601996
C      0.15425482    -1.97851244    -1.61742449
C     -1.24792112    -2.46121030    -1.38975828
C     -0.69806125    -2.34056370    -2.79354024
H      0.95244820     1.43410311     0.52492678
H      0.55617963     2.03921582    -1.10482247
H     -0.68249742     2.05414666     0.18035631
H      1.14667546    -0.06202604    -2.01055672
H      2.71635536    -0.92689298    -0.25997107
H      1.31678689    -1.37781906     0.75178761
H      2.18316630    -2.80925812    -1.83923550
H      1.30640261    -3.54286964    -0.47988829
H     -1.38300035    -3.45587331    -0.97616462
H     -1.97584961    -1.72789309    -1.06214448
H     -1.07183083    -1.53561107    -3.41913708
H     -0.46216911    -3.25288520    -3.33262598
      19
Molecule      15991 -1767.06164465   COC1CCC11CN1
C      0.16777155     1.50839581    -0.22200047
O     -0.32830432     0.22842293    -0.54878334
C      0.61960726    -0.60058221    -1.16172153
C      1.69453898    -1.33222986    -0.29782334
C      1.40933839    -2.62931914    -1.11491475
C      0.10538791    -1.97567515    -1.58014379
C     -1.28162344    -2.44229687    -1.38089372
N     -0.69765272    -2.33871105    -2.73722353
H      0.98612426     1.45731291     0.51112707
H      0.53671380     2.03964530    -1.11349722
H     -0.65815581     2.07669778     0.21221496
H      1.09393931    -0.07538494    -2.00905813
H      2.71242037    -0.93869356    -0.31261410
H      1.35000020    -1.41988911     0.73573087
H      2.11442690    -2.77063329    -1.93902040
H      1.32723851    -3.56361759    -0.55625692
H     -1.46814966    -3.45864332    -1.04345388
H     -2.01617307    -1.70590431    -1.06922584
H     -1.04372946    -1.49839182    -3.19648443
      18
Molecule      15992 -1704.43180708   COC1CCC11CO1
C      0.17372319     1.52583573    -0.21487564
O     -0.32804802     0.23335677    -0.47877665
C      0.57644428    -0.59212139    -1.15331387
C      1.70252458    -1.32602537    -0.35247316
C      1.36245272    -2.63108446    -1.13519896
C      0.03944362    -1.96943460    -1.52688247
C     -1.32870513    -2.45084760    -1.34817621
O     -0.75472263    -2.26525432    -2.65427016
H      1.05086550     1.49945642     0.44859102
H      0.45765900     2.04610412    -1.14271673
H     -0.62243492     2.08894612     0.27758331
H      0.99039624    -0.08055043    -2.03748888
H      2.71904099    -0.94035876    -0.44095675
H      1.42813218    -1.40037908     0.70261813
H      2.01106823    -2.77848795    -2.00330344
H      1.31145760    -3.56256463    -0.56845201
H     -1.50120243    -3.48687131    -1.05910157
H     -2.11023809    -1.74360721    -1.07993446
      18
Molecule      15993 -1700.14340737   COC1COC11CC1
C      0.13357496     1.40349509     0.01438402
O     -0.30440153     0.12396784    -0.38978045
C      0.59721864    -0.52769767    -1.23824351
C      1.78755957    -1.28830564    -0.59642406
O      1.33758189    -2.53673216    -1.17195019
C      0.14747519    -1.91651353    -1.66312030
C     -1.20548576    -2.52433359    -1.51279967
C     -0.56194459    -2.38380849    -2.88698533
H      1.06072531     1.35460015     0.60504808
H      0.30963935     2.06306623    -0.84964331
H     -0.65491408     1.83435320     0.63539707
H      0.89179276     0.12898282    -2.07036630
H      2.79485816    -1.02493367    -0.93550865
H      1.74945012    -1.30249398     0.49983567
H     -1.25049443    -3.51932118    -1.08346938
H     -2.02624454    -1.86708887    -1.24814795
H     -0.95331551    -1.64175785    -3.57594919
H     -0.18542112    -3.28682576    -3.35554297
      20
Molecule      15994 -1892.01321265   OCC1CCC11CC1
O     -0.07939287     1.43753083    -0.20068556
C      0.04230608     0.03708431     0.00905442
C     -1.35509779    -0.54598788     0.05219637
C     -2.16406772    -0.58050489    -1.27816183
C     -2.56925331    -2.05427757    -0.98195498
C     -1.51641865    -2.07595868     0.13553004
C     -0.41268556    -3.09007376     0.26922403
C     -1.47074336    -2.96207859     1.34222335
H      0.80466692     1.80895966    -0.27152263
H      0.61546133    -0.44021921    -0.80226815
H      0.57047867    -0.17852765     0.95370787
H     -1.91889711    -0.04153519     0.84524884
H     -2.97356924     0.14444447    -1.37759241
H     -1.51179154    -0.49212649    -2.15150785
H     -3.59201313    -2.14520314    -0.60200020
H     -2.43835623    -2.77387751    -1.79522722
H     -0.44292148    -3.95972441    -0.38022813
H      0.59097143    -2.74894622     0.50266098
H     -1.17992720    -2.52307948     2.29208854
H     -2.21511489    -3.74804474     1.42623560
      19
Molecule      15995 -1770.71374976   OCC1CCC11CN1
O      0.35478453     0.38290501     0.92550982
C     -0.21145490     0.31332254    -0.38147033
C     -1.51588302    -0.44531529    -0.26476531
C     -2.27420099    -0.84979822    -1.56394703
C     -2.54589108    -2.25518657    -0.94690961
C     -1.47676477    -1.93778614     0.10295692
C     -0.27465429    -2.72703292     0.45394604
N     -1.37793277    -2.53982185     1.42375510
H      1.19530688     0.84694669     0.86989322
H     -0.39162709     1.32069365    -0.79000459
H      0.46207267    -0.21276617    -1.07617233
H     -2.17914593     0.09417684     0.42240631
H     -3.14279776    -0.24688429    -1.83478746
H     -1.60243231    -0.90254265    -2.42595095
H     -3.54201164    -2.33162367    -0.50107729
H     -2.37986919    -3.12401792    -1.58820354
H     -0.16456165    -3.74178948     0.07928103
H      0.65373286    -2.19265562     0.63111896
H     -1.10428640    -1.82375850     2.09433068
      18
Molecule      15996 -1707.02467621   OCC1CCC11CO1
O     -0.10858283     1.45845957    -0.14490255
C      0.05951885     0.05687412     0.01158540
C     -1.31705516    -0.57315055     0.03696061
C     -2.15810047    -0.60483462    -1.27583072
C     -2.57196224    -2.07440932    -0.96089615
C     -1.44087380    -2.10178469     0.06854456
C     -0.39302157    -3.11090024     0.24802765
O     -1.41383596    -2.90103303     1.23443811
H      0.76202532     1.86628261    -0.16685110
H      0.64559774    -0.37000823    -0.81925682
H      0.59227960    -0.18054723     0.94728952
H     -1.89730605    -0.13643667     0.85720898
H     -2.96068764     0.12801483    -1.36053202
H     -1.52275978    -0.53407862    -2.16280972
H     -3.55011264    -2.13797779    -0.47517104
H     -2.53389980    -2.80266141    -1.77436990
H     -0.45447929    -4.05353369    -0.29528444
H      0.61188317    -2.81690855     0.54925988
      18
Molecule      15997 -1703.88587384   OCC1COC11CC1
O     -0.07185360     1.41616053    -0.20868162
C     -0.03515464     0.05807610     0.20485829
C     -1.43014950    -0.50756207     0.02063455
C     -1.86463114    -0.74455228    -1.44210859
O     -1.89090556    -2.18014705    -1.24799125
C     -1.56986202    -2.02449505     0.13457959
C     -0.74721709    -3.03589924     0.86538952
C     -2.22689723    -2.85641514     1.18517633
H      0.81697656     1.77707600    -0.14304290
H      0.67987139    -0.52731544    -0.39452371
H      0.26931968    -0.03159661     1.26041348
H     -2.14316261     0.06663221     0.61727352
H     -2.85195767    -0.35433161    -1.71230540
H     -1.13495773    -0.44610265    -2.20270347
H     -0.46160030    -3.92308135     0.31027308
H     -0.01369524    -2.69964957     1.59118656
H     -2.50202942    -2.38909297     2.12562378
H     -2.90728667    -3.62888404     0.84321497
      18
Molecule      15998 -1705.74832195   OCC1OCC11CC1
O     -0.01181301     1.38943292    -0.41461463
C      0.10561691     0.02037981    -0.08191294
C     -1.25696845    -0.54964320     0.28033344
O     -2.17311539    -0.35639135    -0.83537670
C     -2.36733160    -1.78249156    -0.99392613
C     -1.46092924    -2.06114529     0.20008000
C     -0.46815117    -3.16717718     0.39392506
C     -1.66507016    -3.04167983     1.31076371
H     -0.71829883     1.43705469    -1.07116472
H      0.53580927    -0.56478732    -0.91062848
H      0.79147624    -0.04831264     0.77034152
H     -1.64471530    -0.06023507     1.18362514
H     -3.42175357    -2.06267612    -0.87605513
H     -2.00643854    -2.14016369    -1.96711477
H     -0.46035432    -3.97433789    -0.33187865
H      0.51030406    -2.92143466     0.79374998
H     -1.49624971    -2.70355671     2.32844286
H     -2.46741541    -3.76581275     1.20944944
      17
Molecule      15999 -1581.64891181   OCC1OCC11CN1
O     -0.04887440     1.43206427    -0.37161413
C      0.09359445     0.05319894    -0.09699638
C     -1.25354112    -0.55339961     0.26342031
O     -2.18917297    -0.34925285    -0.83027232
C     -2.39519486    -1.77453846    -1.00381475
C     -1.43485058    -2.06679632     0.14231971
C     -0.46023172    -3.15412763     0.36336801
N     -1.67972548    -3.03966073     1.19179031
H     -0.75541549     1.49751900    -1.02636217
H      0.51809319    -0.49201816    -0.95518356
H      0.79431260    -0.03853444     0.74094620
H     -1.63830985    -0.10623730     1.19087607
H     -3.43473954    -2.06659450    -0.81685595
H     -2.08825689    -2.11524235    -1.99978103
H     -0.43992887    -4.01382423    -0.30129516
H      0.50100779    -2.90229998     0.80519629
H     -1.45620289    -2.64885803     2.10459766
      16
Molecule      16000 -1518.56789493   OCC1OCC11CO1
O      0.01785667     1.41728038    -0.20504080
C      0.01747384     0.10056932     0.30702618
C     -1.33475629    -0.55504441     0.08228234
O     -1.64766371    -0.57176774    -1.34089567
C     -1.80313749    -2.01093102    -1.36171790
C     -1.43337471    -2.07905788     0.11564913
C     -0.72678826    -3.08577255     0.90453397
O     -2.12953709    -2.82416295     1.08488729
H     -0.28664778     1.34747513    -1.11830470
H      0.80276887    -0.51690928    -0.15870866
H      0.23323793     0.16975183     1.37912480
H     -2.11982556    -0.04057886     0.65042982
H     -2.83370473    -2.31396642    -1.58199142
H     -1.11759361    -2.49280545    -2.06842689
H     -0.48584315    -4.05002307     0.45917253
H     -0.08716654    -2.78204258     1.73184868
      18
Molecule      16001 -1779.31502206   C1CC11CC=CCO1
C     -0.00649925     1.49720161    -0.03100782
C      1.31675154     0.75092640    -0.01081451
C      0.00285609     0.00668456     0.03113369
C     -0.42587208    -0.74326310     1.27716634
C     -0.13364817    -2.21386533     1.11851470
C      0.16781347    -2.73768142    -0.06653408
C      0.19753888    -1.90555903    -1.31842678
O     -0.40484953    -0.63121482    -1.15225900
H     -0.30739672     2.04631023     0.85501285
H     -0.31200294     1.94241989    -0.97086562
H      1.87549613     0.71443850    -0.93943756
H      1.92486801     0.79275458     0.88644827
H      0.09466308    -0.34279344     2.15553684
H     -1.49941204    -0.58936722     1.46110760
H     -0.17625102    -2.83816649     2.00686776
H      0.40548209    -3.79239559    -0.17663652
H      1.23801980    -1.79707423    -1.67444740
H     -0.36234149    -2.39815882    -2.12218308
      20
Molecule      16002 -1970.15194675   C1CC11CCC=CC1
C      0.00478471     1.52261487     0.01183641
C      1.32073640     0.77704688    -0.01674957
C      0.02577199     0.01215039     0.00578835
C     -0.39686491    -0.70855196     1.27374177
C     -1.92684329    -0.85195981     1.33191923
C     -2.49576070    -1.30330140     0.01111935
C     -1.82042935    -1.25187037    -1.13650812
C     -0.41493277    -0.71719960    -1.25457322
H     -0.27394666     2.02794200     0.93131120
H     -0.31051775     2.03867230    -0.88901434
H      1.89179390     0.78922849    -0.93999424
H      1.93124601     0.78235741     0.88072974
H      0.05905228    -1.70778443     1.29081260
H     -0.02855061    -0.17758198     2.15858270
H     -2.21035298    -1.55926271     2.12161709
H     -2.38299413     0.10720534     1.61875177
H     -3.51346499    -1.68714119     0.01856547
H     -2.28337520    -1.61230800    -2.05241656
H     -0.34150970    -0.04973429    -2.12330593
H      0.27416423    -1.54967445    -1.46950024
      17
Molecule      16003 -1672.41188141   C1CC11CCN=CO1
C      0.00528720     1.53402501     0.01707131
C      1.30928135     0.75748628    -0.05851357
C      0.01160336     0.03023985     0.05463334
C     -0.40867022    -0.74041370     1.28134786
C     -1.91816727    -1.00130864     1.19420527
N     -2.32852864    -1.50527959    -0.11378120
C     -1.56918548    -1.28559894    -1.09906118
O     -0.39176041    -0.60814273    -1.15152852
H     -0.22995059     2.07044428     0.93049712
H     -0.34551605     2.00405372    -0.89408869
H      1.80805556     0.71839851    -1.02011634
H      1.97050585     0.76050717     0.80119625
H      0.13055540    -1.69515934     1.31304121
H     -0.14851001    -0.18398108     2.18687239
H     -2.23017596    -1.72809081     1.95198382
H     -2.47637764    -0.07891259     1.40314662
H     -1.81084000    -1.66794461    -2.08900736
      17
Molecule      16004 -1670.56637606   C1CC11COC=NC1
C     -0.03715261     1.51571772     0.01015745
C      1.30027433     0.81211168    -0.00172861
C      0.03014804     0.00873322     0.00309590
C     -0.37069810    -0.73672993     1.24943825
O     -1.78164023    -1.01846181     1.24520457
C     -2.31442447    -1.30467880     0.03144156
N     -1.79105434    -1.24650458    -1.11793313
C     -0.41665622    -0.75736615    -1.22729718
H     -0.34459263     2.01298487     0.92427780
H     -0.36068348     2.01314976    -0.89793262
H      1.88160569     0.83057333    -0.91801272
H      1.90030686     0.83548973     0.90267204
H      0.16611100    -1.69251889     1.32437645
H     -0.18165705    -0.16188523     2.15959662
H     -3.34886034    -1.62136592     0.15431220
H     -0.34979753    -0.12748084    -2.12194388
H      0.24398383    -1.61754139    -1.40930875
      16
Molecule      16005 -1545.95115314   C1NC11COC=NC1
C      0.03785991     1.51086872    -0.00234883
N      1.27027309     0.70159438     0.05076086
C     -0.04275134     0.03343317     0.00847966
C     -0.39861832    -0.71932092     1.26482506
O      0.09633631    -2.06986675     1.21120958
C      0.13552817    -2.64642040    -0.01182993
N     -0.11091882    -2.15511903    -1.15138614
C     -0.46594162    -0.73930497    -1.22421285
H     -0.17445062     2.08274324     0.89763153
H     -0.21719893     2.02111218    -0.92850270
H      1.70621221     0.67170649    -0.86840486
H      0.05995998    -0.26251650     2.14317391
H     -1.48732645    -0.75833584     1.40211615
H      0.43840358    -3.68744169     0.08656059
H     -1.55192991    -0.65742014    -1.37494097
H     -0.00172242    -0.31068190    -2.12138791
      18
Molecule      16006 -1784.52146812   C1OC11CCC=CC1
C      0.02653708     1.49062042    -0.00048647
O      1.20647558     0.68161750     0.00686354
C     -0.07694825     0.02816065     0.00586601
C     -0.39282002    -0.73124353     1.27658916
C      0.36747330    -2.06821451     1.29367491
C      0.25025448    -2.79168926    -0.02341532
C     -0.10735060    -2.19493950    -1.15968966
C     -0.41856410    -0.72301676    -1.26909139
H     -0.16401324     2.05134675     0.91455143
H     -0.15492950     2.04262678    -0.92291055
H     -0.13360013    -0.12494373     2.14938032
H     -1.47243678    -0.92517214     1.31402341
H      1.42729044    -1.88272168     1.51843373
H     -0.00488463    -2.70225462     2.10698583
H      0.48319664    -3.85376609    -0.02562995
H     -0.18139079    -2.77432732    -2.07675583
H     -1.48345053    -0.58439880    -1.50981691
H      0.14173564    -0.27483531    -2.09831190
      15
Molecule      16007 -1482.46476514   C1OC11COC=NC1
C      0.05931163     1.48767062     0.01505190
O      1.22448357     0.66152687    -0.00017431
C     -0.06467996     0.02813403     0.00478267
C     -0.39595133    -0.72687530     1.26650351
O      0.12760697    -2.06277683     1.22017811
C      0.13285696    -2.65821732     0.00142343
N     -0.12223357    -2.17511750    -1.13772186
C     -0.43264011    -0.75102990    -1.23982219
H     -0.11182082     2.04381305     0.93685438
H     -0.13504735     2.04550309    -0.90060526
H      0.05272004    -0.25052383     2.14007507
H     -1.48403972    -0.78423353     1.40481537
H      0.41514722    -3.70373434     0.10994297
H     -1.50380234    -0.64035883    -1.45807702
H      0.10984999    -0.33709061    -2.09594227
      20
Molecule      16008 -1971.68620740   C1CC11CCCC=C1
C      0.00031171     1.52782246     0.01293347
C      1.31731801     0.80442835    -0.03427550
C      0.01707380     0.01371707     0.00371785
C     -0.36362830    -0.72232702     1.28049666
C     -0.10443142    -2.22847710     1.13859005
C     -0.91645478    -2.81422032    -0.02702797
C     -0.83677030    -1.94689364    -1.25762794
C     -0.39731824    -0.68705437    -1.23721305
H     -0.28272809     2.01882175     0.93857095
H     -0.33789900     2.03953813    -0.88228950
H      1.87890603     0.81860643    -0.96214341
H      1.93318034     0.79748583     0.85927935
H      0.18644294    -0.31104709     2.13436261
H     -1.43097466    -0.55941476     1.48515707
H      0.96425408    -2.39111868     0.95103507
H     -0.34758871    -2.74950521     2.07072884
H     -0.56132032    -3.82530771    -0.26334419
H     -1.96887275    -2.93820234     0.27096762
H     -1.14995483    -2.39021071    -2.19972566
H     -0.33385435    -0.11839200    -2.16325543
      17
Molecule      16009 -1673.72149367   C1CC11CCOC=N1
C      0.00656995     1.51029904    -0.00139185
C      1.30985820     0.75399576    -0.03696535
C     -0.00458049     0.00267730     0.02202359
C     -0.41361413    -0.73233474     1.28455587
C     -0.14111927    -2.21921512     1.08130381
O     -0.78845815    -2.69707167    -0.10750768
C     -0.77373801    -1.84245321    -1.16023613
N     -0.41142325    -0.62963203    -1.20299590
H     -0.26224463     2.03438944     0.90977712
H     -0.32863063     1.97849448    -0.91912418
H      1.85012327     0.72131470    -0.97525730
H      1.93276246     0.75263013     0.85182529
H      0.12781708    -0.36670339     2.16284267
H     -1.48474726    -0.58702037     1.47232489
H      0.93666090    -2.40418733     0.98676760
H     -0.52900836    -2.83222268     1.89789834
H     -1.14218013    -2.34519235    -2.05192288
      18
Molecule      16010 -1778.80485686   C1CC11COCC=C1
C      0.02932673     1.52534667     0.02713511
C      1.33203892     0.77597440    -0.01921035
C      0.02011793     0.01321427    -0.01250866
C     -0.41145176    -0.73318397     1.23673516
O     -0.14041146    -2.12022199     1.12602682
C     -0.87784174    -2.73216271     0.08426162
C     -0.85838870    -1.94451715    -1.19867578
C     -0.41437852    -0.68882738    -1.24311443
H     -0.25436224     2.00555397     0.95866573
H     -0.29412248     2.05758862    -0.86148547
H      1.90375904     0.79352806    -0.94072029
H      1.93736130     0.73723182     0.88055846
H      0.12957064    -0.38158415     2.12059846
H     -1.48928067    -0.56952244     1.40884318
H     -0.42311693    -3.71851053    -0.06657698
H     -1.92277276    -2.91091592     0.40215336
H     -1.21686173    -2.44971262    -2.09116032
H     -0.37042640    -0.14295409    -2.18288611
      18
Molecule      16011 -1781.08710880   C1CC11OCCC=C1
C     -0.01961490     1.49645100     0.05267004
C      1.31568972     0.79334671    -0.00541843
C      0.01795691    -0.00353606    -0.02703005
O     -0.34711166    -0.64030004     1.16790468
C     -0.11401106    -2.04338604     1.13082923
C     -0.98503912    -2.71325388     0.06479536
C     -0.87566751    -1.95175085    -1.23031064
C     -0.38852475    -0.71121458    -1.26069771
H     -0.32697283     1.90772825     1.00728096
H     -0.36138374     2.04822400    -0.81608254
H      1.90310254     0.85794018    -0.91474815
H      1.88910536     0.73819523     0.91283304
H      0.94875852    -2.24509202     0.92537149
H     -0.34481609    -2.41411284     2.13302745
H     -0.66441159    -3.75415056    -0.07152375
H     -2.03016178    -2.75419274     0.40136952
H     -1.19227383    -2.44193696    -2.14637245
H     -0.26848685    -0.17143392    -2.19592594
      19
Molecule      16012 -1848.82110839   C1NC11CCCC=C1
C      0.00896059     1.51633153     0.00078132
N      1.26490188     0.75213973     0.01415367
C     -0.03753177     0.02897822     0.01004156
C     -0.37147105    -0.71808766     1.28962426
C     -0.07035032    -2.21457326     1.13274314
C     -0.87590680    -2.81591006    -0.02842009
C     -0.81912028    -1.94892819    -1.25953955
C     -0.42758805    -0.67282734    -1.23650677
H     -0.20241942     2.06192653     0.91727844
H     -0.28409790     2.03462024    -0.90941322
H      1.66677096     0.73440534    -0.92118523
H      0.20057106    -0.28567552     2.11538165
H     -1.43747257    -0.58037802     1.51663996
H      1.00081621    -2.33946655     0.93267841
H     -0.28669460    -2.75015073     2.06276728
H     -0.50578280    -3.82051797    -0.26772072
H     -1.92575284    -2.95611130     0.27192283
H     -1.11406368    -2.40195128    -2.20292506
H     -0.38083006    -0.09529223    -2.15843792
      17
Molecule      16013 -1655.07944236   C1NC11COCC=C1
C      0.02052777     1.51209346     0.00947696
N      1.27737548     0.75091678     0.02750433
C     -0.01564158     0.02477628    -0.00318674
C     -0.38646718    -0.73717906     1.25511518
O     -0.11503233    -2.12216183     1.11746114
C     -0.87293240    -2.72369439     0.08796511
C     -0.83999908    -1.94577560    -1.20005833
C     -0.41676356    -0.68247809    -1.24029668
H     -0.20133283     2.04739780     0.92980332
H     -0.27210391     2.03655401    -0.89724270
H      1.69760695     0.74476342    -0.89981299
H      0.20952348    -0.38268771     2.09897004
H     -1.45510283    -0.57706801     1.48007177
H     -0.44436290    -3.72178013    -0.05927908
H     -1.92177118    -2.87264015     0.40978089
H     -1.17480559    -2.45864233    -2.09732817
H     -0.36191421    -0.13357613    -2.17821632
      18
Molecule      16014 -1785.64094501   C1OC11CCCC=C1
C      0.02340460     1.49865733     0.01432927
O      1.21513008     0.72175954    -0.04138706
C     -0.06029444     0.02902453     0.00409775
C     -0.36414494    -0.71992027     1.28895686
C     -0.05895854    -2.21527626     1.13328254
C     -0.87174304    -2.81734975    -0.02181598
C     -0.80309861    -1.96058498    -1.25910253
C     -0.41614059    -0.68364810    -1.24688799
H     -0.14793520     2.03458824     0.94854698
H     -0.21517777     2.06247210    -0.88784964
H      0.21735548    -0.27634107     2.10255267
H     -1.42703810    -0.58722962     1.53341017
H      1.01036214    -2.34006128     0.92454386
H     -0.26845826    -2.74821724     2.06620300
H     -0.51183413    -3.82688423    -0.25426246
H     -1.92301546    -2.94407021     0.27956537
H     -1.07924693    -2.42639277    -2.20210367
H     -0.34118649    -0.11415378    -2.16924221
      16
Molecule      16015 -1591.47633760   C1OC11COCC=C1
C      0.03699983     1.49347151     0.02534525
O      1.22990411     0.71807431    -0.02997008
C     -0.03820693     0.02472326    -0.01031290
C     -0.38261478    -0.73772876     1.25531190
O     -0.10681183    -2.11953612     1.12154687
C     -0.86617173    -2.72504063     0.09449547
C     -0.81736897    -1.96032481    -1.20033046
C     -0.39960515    -0.69618658    -1.25202100
H     -0.14290123     2.01679193     0.96527905
H     -0.19920385     2.06680429    -0.87110136
H      0.22479849    -0.37138147     2.08642164
H     -1.44818233    -0.57977623     1.49772437
H     -0.44574106    -3.72766964    -0.04150346
H     -1.91751342    -2.86063973     0.41383712
H     -1.12959744    -2.48807721    -2.09736399
H     -0.31397148    -0.15723493    -2.19085459
      22
Molecule      16016 -2103.87170456   C1CC11CCCCC1
C      0.01012067     1.53144858     0.01018704
C      1.31758762     0.77270039    -0.00642003
C      0.00293637     0.02727203     0.00218240
C     -0.39377970    -0.71427546     1.27029324
C      0.12694384    -2.16085541     1.25787313
C     -0.32042579    -2.90253849    -0.01045507
C      0.10263106    -2.14723032    -1.27908556
C     -0.41808537    -0.70065407    -1.26598559
H     -0.27137383     2.04182802     0.92609948
H     -0.28883343     2.05160892    -0.89462263
H      1.90079684     0.78193831    -0.92192916
H      1.91825307     0.77217653     0.89777860
H     -0.02224032    -0.18011889     2.15243350
H     -1.49061697    -0.72705452     1.35186658
H      1.22433593    -2.14821635     1.30065444
H     -0.21669517    -2.69304698     2.15205954
H      0.08804216    -3.91926806    -0.01982988
H     -1.41481525    -3.00628758    -0.00052414
H      1.19900318    -2.13401947    -1.34275160
H     -0.25813609    -2.66982373    -2.17218563
H     -1.51628604    -0.71266825    -1.32665633
H     -0.06346465    -0.15701400    -2.14929489
      20
Molecule      16017 -1914.04632513   C1CC11CCCCO1
C      0.01003543     1.49980893    -0.03227194
C      1.32217123     0.73356862    -0.03773747
C     -0.00373561     0.00940349     0.03797169
C     -0.40916947    -0.73009973     1.29789987
C      0.07662848    -2.18734604     1.23238369
C     -0.36391951    -2.82556790    -0.09253526
C      0.06079238    -1.94373785    -1.26822159
O     -0.44596491    -0.61965095    -1.13918188
H     -0.26138977     2.06046498     0.85586274
H     -0.30878137     1.94256035    -0.96889749
H      1.85993348     0.68504105    -0.97784717
H      1.94955762     0.77431367     0.84651399
H     -0.00793165    -0.22069557     2.18035262
H     -1.50401400    -0.71018444     1.37986515
H      1.17257672    -2.20599122     1.29781463
H     -0.30299788    -2.75914824     2.08571881
H      0.06475814    -3.82754517    -0.20945364
H     -1.45572150    -2.93327024    -0.10801746
H      1.16095090    -1.91847347    -1.33987211
H     -0.33117798    -2.32388321    -2.21607964
      20
Molecule      16018 -1912.14497144   C1CC11CCCOC1
C      0.01484547     1.52662312    -0.01041049
C      1.32050890     0.76389027    -0.01441770
C      0.00720547     0.02304134     0.01946475
C     -0.39360339    -0.71896056     1.28446121
C      0.07003080    -2.18222750     1.19456014
C     -0.39583914    -2.79904836    -0.12726990
O      0.05762022    -2.05482308    -1.24567611
C     -0.42829603    -0.72214854    -1.22779525
H     -0.26778376     2.05604997     0.89393681
H     -0.28761340     2.02513965    -0.92633857
H      1.89936958     0.74397447    -0.93190366
H      1.92244924     0.78084830     0.88848641
H      0.02244256    -0.22751784     2.17093370
H     -1.48783545    -0.69121500     1.39154660
H      1.16453609    -2.22678869     1.23848497
H     -0.31876691    -2.76968510     2.03432482
H     -0.00160864    -3.81150531    -0.25459887
H     -1.49912162    -2.86195625    -0.13965272
H     -1.53197374    -0.72708031    -1.29024741
H     -0.04279484    -0.24076734    -2.13203300
      20
Molecule      16019 -1912.42170311   C1CC11CCOCC1
C      0.00586207     1.53202773     0.01020872
C      1.31227639     0.76957391    -0.00635167
C     -0.00591755     0.02905894     0.00226596
C     -0.40618240    -0.72804141     1.25924529
C      0.07021558    -2.18208996     1.16603373
O     -0.40966387    -2.81373024    -0.00910573
C      0.04774502    -2.16948726    -1.18636364
C     -0.43019804    -0.71457222    -1.25487576
H     -0.27503686     2.04192751     0.92637006
H     -0.29241761     2.05167242    -0.89491760
H      1.89526649     0.77735163    -0.92171746
H      1.91262954     0.76759171     0.89775304
H      0.01201880    -0.25369473     2.15481559
H     -1.49906143    -0.72170165     1.36417830
H      1.17339275    -2.21380355     1.18800889
H     -0.30213194    -2.77621299     2.00586352
H      1.15029774    -2.20085063    -1.22974599
H     -0.34063780    -2.75461762    -2.02524395
H     -1.52488107    -0.70722027    -1.33884106
H     -0.02912996    -0.23061710    -2.15313822
      18
Molecule      16020 -1726.18818788   C1CC11CCOCO1
C      0.00050568     1.49857817    -0.03485653
C      1.31435365     0.73538152    -0.04019180
C     -0.00997322     0.01029428     0.03870302
C     -0.42012250    -0.74676877     1.28611994
C      0.02120064    -2.20717083     1.13564351
O     -0.44615039    -2.73668425    -0.09963811
C      0.00805925    -1.96889986    -1.18025390
O     -0.45159141    -0.63765971    -1.13314214
H     -0.27256252     2.05941259     0.85254598
H     -0.32174971     1.93839902    -0.97173304
H      1.85143367     0.68440677    -0.98038759
H      1.94231325     0.77792025     0.84339455
H      0.02459364    -0.30010125     2.18134688
H     -1.51063040    -0.70902863     1.38954416
H      1.12117018    -2.27504412     1.17891829
H     -0.39339149    -2.84143337     1.92312650
H      1.11374323    -1.97827339    -1.21032922
H     -0.40342785    -2.41413769    -2.08801531
      18
Molecule      16021 -1720.94032619   C1CC11COCCO1
C      0.01214326     1.49926159    -0.01341548
C      1.32247587     0.73152674    -0.03389857
C     -0.00020141     0.00844855     0.02509220
C     -0.41875666    -0.74875013     1.26359740
O      0.02901134    -2.09689690     1.20685239
C     -0.43985026    -2.73318124     0.02922199
C      0.01246232    -1.96837598    -1.21038556
O     -0.44446507    -0.62025734    -1.15234430
H     -0.26099604     2.04316716     0.88474730
H     -0.31144520     1.95738377    -0.94106874
H      1.85865232     0.69788627    -0.97542752
H      1.94885427     0.74749404     0.85135637
H      0.01658579    -0.30835530     2.16477367
H     -1.51815633    -0.72204071     1.35245783
H     -0.03272564    -3.74897787     0.03319389
H     -1.54110296    -2.79363151     0.04053996
H      1.11059648    -1.99385132    -1.28050067
H     -0.41190528    -2.40570571    -2.11912112
      18
Molecule      16022 -1723.86828537   C1CC11COCOC1
C      0.01932384     1.52225230     0.01003621
C      1.32251033     0.75585480    -0.00653922
C      0.01033065     0.01947935     0.00205538
C     -0.40476754    -0.74288639     1.24498198
O      0.02661074    -2.09738508     1.16079631
C     -0.45636479    -2.70463117    -0.00810300
O      0.00423307    -2.08482458    -1.17943901
C     -0.42853657    -0.72954432    -1.24081751
H     -0.26660053     2.03082320     0.92553679
H     -0.28400331     2.04059178    -0.89431730
H      1.90331683     0.75393388    -0.92286586
H      1.92073286     0.74415511     0.89843994
H      0.04425523    -0.32314042     2.14949734
H     -1.50290490    -0.71122354     1.35854147
H     -0.07859705    -3.72880805    -0.01721211
H     -1.56495038    -2.70412502     0.00250023
H     -1.52864127    -0.69677645    -1.33301165
H      0.00315151    -0.30006796    -2.14919619
      19
Molecule      16023 -1788.27585727   C1NC11CCCOC1
C      0.04239794     1.51218265    -0.02565490
N      1.26783659     0.69219386     0.04867197
C     -0.05155903     0.03532988     0.02368521
C     -0.41782368    -0.71697829     1.29061224
C      0.10717144    -2.15861788     1.18708255
C     -0.34150718    -2.79236348    -0.13218645
O      0.07167115    -2.02428110    -1.25398967
C     -0.46913948    -0.71484447    -1.22606068
H     -0.17016112     2.10075018     0.86311467
H     -0.19547366     2.01235062    -0.96225370
H      1.70526069     0.63608973    -0.86860892
H      0.00151769    -0.20544072     2.16135264
H     -1.51084357    -0.72598701     1.40388053
H      1.20235385    -2.14606041     1.22009739
H     -0.24412051    -2.76690920     2.02813278
H      0.09719879    -3.78500588    -0.26751626
H     -1.44076706    -2.90371379    -0.14101709
H     -1.57199832    -0.76060517    -1.27947661
H     -0.10837656    -0.20879590    -2.12835732
      17
Molecule      16024 -1598.93554266   C1NC11COCOC1
C      0.02526327     1.50974722    -0.01113086
N      1.26942858     0.72041296     0.05569724
C     -0.02726197     0.03083598     0.00776303
C     -0.39571533    -0.74487644     1.25738209
O      0.05469513    -2.09193083     1.15117079
C     -0.42661523    -2.70066426    -0.01423912
O      0.01960345    -2.06598645    -1.18702804
C     -0.44382844    -0.72343582    -1.23983701
H     -0.20645661     2.07803873     0.88619349
H     -0.23019408     2.01585301    -0.93989519
H      1.72030532     0.69331911    -0.85631232
H      0.08968310    -0.31475226     2.13525023
H     -1.48968058    -0.72594939     1.40324979
H     -0.03213607    -3.71806127    -0.03293539
H     -1.53501917    -2.71762494    -0.00220606
H     -1.54412079    -0.71148266    -1.33251856
H     -0.02050585    -0.27227731    -2.14296333
      20
Molecule      16025 -1918.39496575   C1OC11CCCCC1
C      0.07421742     1.49180433     0.00929085
O      1.21942123     0.63380014    -0.00625609
C     -0.09193141     0.03456257     0.00306892
C     -0.43645083    -0.71384640     1.27736886
C      0.16851377    -2.12790096     1.25654642
C     -0.24022325    -2.89262506    -0.01119239
C      0.14427892    -2.11432171    -1.27824919
C     -0.46082929    -0.70018667    -1.27235392
H     -0.07817195     2.05070704     0.93261721
H     -0.09573745     2.06056859    -0.90490153
H     -0.07549190    -0.14826830     2.14204237
H     -1.52989156    -0.78148495     1.36358652
H      1.26202587    -2.04221191     1.29193635
H     -0.13544572    -2.67904408     2.15308598
H      0.22614665    -3.88402060    -0.02096317
H     -1.32694426    -3.05928781    -0.00169512
H      1.23692317    -2.02814594    -1.33362044
H     -0.17682339    -2.65585993    -2.17466582
H     -1.55572516    -0.76701040    -1.33837102
H     -0.11640829    -0.12534301    -2.13766266
      18
Molecule      16026 -1725.19233035   C1OC11CCCOC1
C      0.05215859     1.49264797    -0.00810977
O      1.21975410     0.66765971    -0.00812936
C     -0.06854740     0.03201055     0.01659089
C     -0.40349486    -0.72026722     1.29029828
C      0.11878787    -2.16311280     1.18950659
C     -0.34539721    -2.79535576    -0.12422236
O      0.08522629    -2.04005351    -1.24529703
C     -0.43796340    -0.72431810    -1.24517488
H     -0.12355129     2.06076609     0.90516430
H     -0.13357760     2.04044173    -0.93213240
H      0.02424409    -0.19715505     2.15051803
H     -1.49465282    -0.73240185     1.41853085
H      1.21421319    -2.15762700     1.21034339
H     -0.22752113    -2.76341486     2.03801987
H      0.07543777    -3.79625882    -0.25439255
H     -1.44663929    -2.88733494    -0.13039190
H     -1.53854240    -0.75020908    -1.34347119
H     -0.02054328    -0.22088561    -2.12077385
      18
Molecule      16027 -1726.65505493   C1OC11CCOCC1
C      0.05694967     1.49165089     0.00953978
O      1.20716187     0.63896391    -0.00603813
C     -0.10080745     0.03470673     0.00322200
C     -0.44000709    -0.73262773     1.26718566
C      0.12867315    -2.15461408     1.16427397
O     -0.32199123    -2.80905728    -0.00994420
C      0.10620041    -2.14198879    -1.18546650
C     -0.46419183    -0.71903525    -1.26219926
H     -0.09915985     2.04862579     0.93325233
H     -0.11673529     2.05849689    -0.90498510
H     -0.02990953    -0.21858044     2.14211217
H     -1.52957630    -0.78905404     1.37967352
H      1.23018539    -2.11012556     1.17574798
H     -0.19686541    -2.77184969     2.00609694
H      1.20729667    -2.09726901    -1.21752870
H     -0.23544429    -2.75017613    -2.02749277
H     -1.55571844    -0.77435124    -1.35443949
H     -0.07083627    -0.19557567    -2.13922993
      16
Molecule      16028 -1535.51127810   C1OC11COCOC1
C      0.04444020     1.48909288     0.00957918
O      1.22501415     0.68386764    -0.00602568
C     -0.04737046     0.02735711     0.00261908
C     -0.39054358    -0.74664269     1.26026281
O      0.05719195    -2.09161227     1.15834941
C     -0.42670774    -2.70202205    -0.00837027
O      0.03486332    -2.07910066    -1.17752137
C     -0.41460699    -0.73316378    -1.25644808
H     -0.13967400     2.03795941     0.93302418
H     -0.15723839     2.04781677    -0.90423468
H      0.10566126    -0.30549263     2.12731418
H     -1.48254623    -0.72313190     1.42091842
H     -0.04300211    -3.72344355    -0.01750912
H     -1.53524212    -2.70695244     0.00219975
H     -1.50947975    -0.70805072    -1.39592999
H      0.06496885    -0.28270405    -2.12805794
      18
Molecule      16029 -1800.82479163   CC1C2CCC12C#C
C     -0.03098341     1.54862754     0.03413398
C      0.09541312     0.04082461     0.06269767
C      1.34214322    -0.74116154    -0.22660004
C      2.59674587    -0.05184099     0.31955705
C      1.97180237    -0.04949252     1.74919576
C      0.71560064    -0.75662872     1.19809630
C      0.01363237    -1.79441552     1.87157272
C     -0.56968746    -2.67023402     2.45802920
H      0.86008117     2.05430066     0.41350534
H     -0.19608957     1.89875424    -0.99081810
H     -0.88193711     1.87737872     0.63995291
H     -0.78777571    -0.46822179    -0.31750939
H      1.34423386    -1.55062619    -0.94703323
H      3.48154113    -0.68860118     0.26261491
H      2.84411630     0.91998063    -0.11886366
H      2.52258743    -0.68717880     2.44206874
H      1.80440159     0.92060716     2.22643301
H     -1.08802713    -3.44138594     2.97092199
      17
Molecule      16030 -1718.93355091   CC1C2CCC12C#N
C     -0.03453416     1.54819385     0.03684317
C      0.09292994     0.04093793     0.05517098
C      1.34006821    -0.74074212    -0.22745114
C      2.59684175    -0.05668252     0.32398843
C      1.97143585    -0.05534774     1.75415975
C      0.71457976    -0.75040936     1.19443791
C      0.00764857    -1.79607602     1.85603966
N     -0.56013897    -2.64521728     2.40246117
H      0.85563352     2.05271134     0.41913161
H     -0.19925048     1.90069925    -0.98682206
H     -0.88695801     1.87082445     0.64302719
H     -0.78853862    -0.46844227    -0.32856787
H      1.34081926    -1.55746225    -0.93895569
H      3.47888776    -0.69633039     0.26628840
H      2.84471172     0.91494265    -0.11237001
H      2.51848966    -0.69696774     2.44579000
H      1.80361389     0.91299484     2.23283117
      16
Molecule      16031 -1588.40781630   CC1C2CNC12C#N
C      0.00574959     1.56020595     0.01424808
C      0.06235078     0.05211934    -0.07009790
C      0.64872877    -0.74315994    -1.21041398
C      1.93628769    -0.11143480    -1.74874603
N      2.48861077     0.03159417    -0.35848026
C      1.33238862    -0.73527505     0.16843758
C      1.47624069    -1.76378803     1.14273809
N      1.61214387    -2.59969926     1.93298214
H      0.96552348     2.00692340    -0.25144356
H     -0.76667761     1.95563789    -0.65338480
H     -0.23706004     1.87443147     1.03403433
H     -0.80283160    -0.45843291     0.34743199
H      0.10190422    -1.54428296    -1.69047112
H      2.50712639    -0.81597346    -2.35997901
H      1.84439970     0.83831938    -2.28540248
H      3.34905435    -0.49505919    -0.25286367
      16
Molecule      16032 -1607.48159412   CC1C2COC12C#C
C      0.00087316     1.56345045    -0.00684959
C      0.05332402     0.05446271    -0.07922504
C      0.65412678    -0.74267593    -1.21721494
C      1.94924633    -0.09934595    -1.69115823
O      2.46226973    -0.01465422    -0.33469932
C      1.31984491    -0.73362759     0.16332538
C      1.50615299    -1.72952992     1.15849147
C      1.65633359    -2.56511741     2.01126983
H      0.97099645     2.00224335    -0.24975338
H     -0.74812057     1.96578274    -0.69714498
H     -0.26456976     1.88773327     1.00427085
H     -0.81391850    -0.45558285     0.33455047
H      0.13083763    -1.54819831    -1.71427353
H      2.57208160    -0.77081759    -2.29181124
H      1.88823858     0.88204291    -2.17474615
H      1.79364923    -3.30310438     2.76241617
      15
Molecule      16033 -1523.24786055   CC1C2COC12C#N
C     -0.00163349     1.56419266    -0.00151634
C      0.04563294     0.05579192    -0.08169269
C      0.64975084    -0.74171186    -1.21702343
C      1.95150487    -0.10472169    -1.69066068
O      2.46168326    -0.02371185    -0.32837857
C      1.31604451    -0.72563585     0.15817243
C      1.49065062    -1.73719761     1.15039102
N      1.60920934    -2.55592657     1.95960172
H      0.96770130     2.00313016    -0.24619867
H     -0.75293275     1.96753231    -0.68789336
H     -0.26384543     1.88262583     1.01180317
H     -0.82183984    -0.45584582     0.32985804
H      0.13009265    -1.55298744    -1.70778692
H      2.57355701    -0.78014937    -2.28580632
H      1.89572122     0.87722577    -2.17104484
      16
Molecule      16034 -1589.72307615   CC1C2NCC12C#N
C     -0.00234259     1.54147119     0.01628053
C      0.08394097     0.03281697     0.05427947
C      1.33379080    -0.74478098    -0.18703443
N      2.50118115     0.00316635     0.30143031
C      1.99163657    -0.10088717     1.70795344
C      0.68659382    -0.75504136     1.22005674
C     -0.02837974    -1.76815311     1.91433772
N     -0.60409494    -2.59822837     2.48217530
H      0.96274551     1.99747106     0.24552183
H     -0.29455735     1.87248741    -0.98557787
H     -0.74950846     1.91255897     0.72442790
H     -0.79335281    -0.48463424    -0.32741479
H      1.41940902    -1.54803747    -0.90940081
H      3.35336347    -0.53396572     0.19061022
H      2.57569398    -0.79106668     2.32144473
H      1.90137260     0.85949783     2.22497215
      16
Molecule      16035 -1608.09529838   CC1C2OCC12C#C
C      0.00065023     1.55637786     0.01514373
C      0.07264584     0.04735536     0.06073297
C      1.32474724    -0.72951565    -0.17567709
O      2.47573328    -0.03174598     0.29005843
C      1.99241791    -0.09140569     1.65664817
C      0.68184236    -0.75539319     1.21899186
C     -0.01219448    -1.76800983     1.93016135
C     -0.59947185    -2.61831836     2.54835419
H      0.97414872     2.00274699     0.22968505
H     -0.30077673     1.88953657    -0.98340889
H     -0.72937331     1.94289786     0.73329281
H     -0.80448534    -0.47051974    -0.32140127
H      1.46949569    -1.51006597    -0.91430669
H      2.62005391    -0.75805579     2.25579392
H      1.93152656     0.89597936     2.12724659
H     -1.11767914    -3.37043245     3.08957142
      15
Molecule      16036 -1525.08458076   CC1C2OCC12C#N
C     -0.00673501     1.55379136     0.01998284
C      0.07158643     0.04539183     0.05738812
C      1.32459773    -0.72850454    -0.17461108
O      2.47564719    -0.03810240     0.29360165
C      1.99639930    -0.09530275     1.66147435
C      0.68228603    -0.74788684     1.22055886
C     -0.01208913    -1.77125662     1.92022314
N     -0.57973953    -2.59999058     2.49675866
H      0.96219103     2.00516602     0.24345297
H     -0.30271924     1.88672338    -0.97977412
H     -0.74524190     1.93089707     0.73368449
H     -0.80248819    -0.47566022    -0.32762531
H      1.46551859    -1.51904645    -0.90284442
H      2.62096827    -0.76619538     2.25806060
H      1.93812950     0.89110479     2.13230372
      17
Molecule      16037 -1673.36255825   CC1N2CCC12C#C
C     -0.05802301     1.58367754     0.01312721
C      0.04699711     0.07957977     0.11953986
N      1.20648453    -0.72585718    -0.30288029
C      2.44941777     0.02975813     0.08988624
C      2.07286088     0.03903468     1.58867061
C      0.77094846    -0.66735904     1.18598619
C      0.19998075    -1.76525709     1.89275123
C     -0.27744641    -2.67397097     2.52141029
H      0.78806481     2.11340600     0.45485960
H     -0.13525486     1.88521331    -1.03723554
H     -0.96440270     1.92330994     0.52427736
H     -0.86223810    -0.42913456    -0.19522594
H      3.32331143    -0.58327197    -0.13528167
H      2.56025200     0.99579137    -0.41104545
H      2.71738450    -0.60359877     2.18902429
H      1.96397136     1.00184919     2.09604822
H     -0.70112790    -3.48099681     3.06599987
      16
Molecule      16038 -1589.90191635   CC1N2CCC12C#N
C     -0.06603170     1.58105750     0.01981684
C      0.04247155     0.07731562     0.11231243
N      1.20609493    -0.72474935    -0.30092745
C      2.45253583     0.03099247     0.09237050
C      2.07545734     0.03321366     1.59255117
C      0.77557947    -0.66522515     1.17652459
C      0.20269785    -1.77803147     1.87253662
N     -0.26076314    -2.65642585     2.46673029
H      0.77959795     2.10849421     0.46438935
H     -0.14606660     1.88825405    -1.02823441
H     -0.97281120     1.91247750     0.53479553
H     -0.86349885    -0.43529482    -0.20528763
H      3.32470769    -0.58213374    -0.13640688
H      2.55845458     0.99812705    -0.40547641
H      2.71849622    -0.61305575     2.19005604
H      1.96307786     0.99225619     2.10445531
      17
Molecule      16039 -1670.40636114   CN1C2CCC12C#C
C     -0.12515711     1.49412253     0.01545184
N      0.11178707     0.06000348     0.07892101
C      1.38796286    -0.55042875    -0.18937520
C      2.58455107     0.26680360     0.32923261
C      1.95671907     0.25237723     1.75520702
C      0.76773940    -0.57869329     1.20834954
C      0.10572065    -1.61570712     1.93062961
C     -0.42063958    -2.48141072     2.57960507
H      0.70143084     2.12558216     0.36874374
H     -0.33702650     1.76208041    -1.02422937
H     -1.01180923     1.72567037     0.61274989
H      1.43105776    -1.34417564    -0.92782129
H      3.51789304    -0.29756837     0.28432773
H      2.74464064     1.24073783    -0.14208405
H      2.55350278    -0.32009911     2.46649556
H      1.69730139     1.21322194     2.20804518
H     -0.89719044    -3.24774075     3.13859434
      16
Molecule      16040 -1587.50922274   CN1C2CCC12C#N
C     -0.13222380     1.49209443     0.01711411
N      0.11294143     0.05793037     0.07888220
C      1.38805974    -0.55178626    -0.18819287
C      2.58789791     0.26230182     0.33242602
C      1.96343687     0.24795011     1.76073978
C      0.77102992    -0.56891134     1.20761429
C      0.10049404    -1.61635582     1.91854272
N     -0.41279228    -2.45774903     2.52441292
H      0.69266742     2.12419233     0.37103948
H     -0.34500242     1.75615160    -1.02264561
H     -1.02004041     1.71653487     0.61432236
H      1.42917083    -1.35593157    -0.91478485
H      3.51919010    -0.30422565     0.28485432
H      2.74635467     1.23587606    -0.13837889
H      2.55786834    -0.33116962     2.46827013
H      1.70714821     1.20706498     2.21723901
      15
Molecule      16041 -1466.37040228   NC1C2CNC12C#N
N     -0.07605822     1.49325414    -0.00102570
C     -0.07502854     0.06175920    -0.02206684
C     -1.32064704    -0.77056812     0.06694002
C     -2.45820786    -0.16511048    -0.75811561
N     -1.54627677     0.01537679    -1.93938724
C     -0.49230553    -0.76186964    -1.23952523
C      0.28267353    -1.76940761    -1.87257998
N      0.92123583    -2.58439845    -2.39386182
H      0.86027054     1.83335298    -0.19959290
H     -0.66738524     1.83176041    -0.75777867
H      0.75437724    -0.37728463     0.52422741
H     -1.43436215    -1.56273764     0.79573456
H     -3.25330317    -0.89191518    -0.94586721
H     -2.89883432     0.76766496    -0.39184661
H     -1.89116148    -0.47229784    -2.75850624
      14
Molecule      16042 -1400.39970429   NC1C2COC12C#N
N     -0.08160925     1.49507422     0.03148726
C     -0.07692799     0.06344290     0.00017162
C     -1.32869239    -0.76882946     0.06730121
C     -2.41522828    -0.14999170    -0.80154080
O     -1.50622552    -0.03574035    -1.93784578
C     -0.49081873    -0.74749353    -1.22072282
C      0.28079018    -1.73914005    -1.89040272
N      0.93991787    -2.53753746    -2.40923430
H      0.85511916     1.84180385    -0.15237423
H     -0.66744252     1.84686297    -0.72182134
H      0.74541886    -0.38104522     0.55311593
H     -1.46862527    -1.57287984     0.77686572
H     -3.23015827    -0.83945786    -1.04078848
H     -2.81954666     0.81933195    -0.49251107
      15
Molecule      16043 -1468.31191657   NC1C2NCC12C#N
N      0.12815321     1.39521651     0.09352789
C     -0.01295809    -0.02055313     0.05936115
C     -0.51406345    -0.77221181     1.23564971
N     -1.53071255     0.03968096     1.92460229
C     -2.44638992    -0.07953142     0.74136653
C     -1.35525352    -0.79879066    -0.06522157
C     -1.56364406    -1.81795948    -1.02922866
N     -1.73041957    -2.64748871    -1.82181529
H     -0.16207289     1.83579789    -0.77185010
H     -0.41123533     1.77916899     0.86345223
H      0.77179335    -0.54110903    -0.48462017
H      0.02519629    -1.57008385     1.73246300
H     -1.91039489    -0.44428793     2.72952183
H     -3.30684537    -0.72490732     0.93169849
H     -2.78998117     0.88298004     0.34799926
      14
Molecule      16044 -1401.44137001   NC1C2OCC12C#N
N     -0.15527589     1.47856411    -0.10444880
C     -0.09897378     0.04670355    -0.04914023
C     -0.45261527    -0.73725108     1.16810859
O     -1.41580884    -0.02625164     1.94009198
C     -2.39869641    -0.12222152     0.86972281
C     -1.38572748    -0.79756776    -0.05613345
C     -1.65018653    -1.83258080    -0.99094873
N     -1.85844329    -2.67402175    -1.75937004
H     -0.41116673     1.84221966     0.80943771
H      0.75279340     1.85780503    -0.34413230
H      0.67128865    -0.40500893    -0.66680447
H      0.13510422    -1.50287280     1.66292025
H     -3.22150361    -0.77712086     1.16750026
H     -2.77283620     0.85585698     0.55284038
      16
Molecule      16045 -1614.23861608   OC1C2CCC12C#C
O     -0.26777018     1.44145448    -0.02720575
C     -0.14908274     0.05046508     0.03020585
C     -0.47220871    -0.74442140     1.25660235
C     -1.59252066    -0.07390464     2.05703966
C     -2.51315293    -0.09497762     0.79997349
C     -1.39715566    -0.78473797    -0.01159285
C     -1.59875797    -1.81792789    -0.96865234
C     -1.78683820    -2.69568239    -1.77130450
H      0.44210020     1.82316134     0.50044239
H      0.66105298    -0.36225951    -0.57090046
H      0.19014929    -1.52177122     1.62006954
H     -1.97130660    -0.70874331     2.85964465
H     -1.35371632     0.91115636     2.46735827
H     -3.38014712    -0.74403531     0.92799591
H     -2.83404405     0.87198787     0.40848193
H     -1.95014910    -3.46568750    -2.48350177
      15
Molecule      16046 -1531.85980050   OC1C2CCC12C#N
O     -0.27145148     1.43671889    -0.02329925
C     -0.13408149     0.05212000     0.04238772
C     -0.47070597    -0.74479802     1.26442418
C     -1.60359460    -0.08102465     2.05491284
C     -2.51470956    -0.10710985     0.79020899
C     -1.38244377    -0.78325819    -0.00742067
C     -1.56093505    -1.82394617    -0.96560518
N     -1.71503426    -2.67497064    -1.73565540
H      0.45588377     1.83559740     0.46678186
H      0.68345169    -0.35920070    -0.54967858
H      0.18466543    -1.52771059     1.62732053
H     -1.98481240    -0.71770395     2.85422670
H     -1.37127032     0.90530862     2.46358372
H     -3.37752037    -0.76281171     0.90919259
H     -2.83690469     0.85672484     0.39386823
      14
Molecule      16047 -1402.29729292   OC1C2CNC12C#N
O     -0.00703194     1.39296558    -0.00512205
C     -0.05115301     0.01390565     0.03145480
C     -1.32981020    -0.78957787     0.08145659
C     -2.41379532    -0.10424231    -0.75189863
N     -1.45186089     0.09136603    -1.89259933
C     -0.45657254    -0.76422403    -1.19720397
C      0.30220010    -1.77050071    -1.85514407
N      0.91341776    -2.59191681    -2.39678534
H     -0.41174026     1.65010220    -0.84991831
H      0.76703130    -0.41510188     0.60157751
H     -1.48447564    -1.59625405     0.78605319
H     -3.23159213    -0.78363109    -1.00487137
H     -2.82006980     0.83168720    -0.35684618
H     -1.78272622    -0.32578045    -2.75494635
      14
Molecule      16048 -1420.42792401   OC1C2COC12C#C
O     -0.02319570     1.39607021     0.04460549
C     -0.06138654     0.00984478     0.05320908
C     -1.34793521    -0.78788911     0.07565514
C     -2.36838235    -0.07690101    -0.79608376
O     -1.41630184     0.04646169    -1.89645121
C     -0.45211307    -0.75665158    -1.18081404
C      0.30516827    -1.73157158    -1.87788449
C      0.96176055    -2.55546258    -2.45924744
H     -0.37438802     1.66994227    -0.81460080
H      0.74714830    -0.42533075     0.63238072
H     -1.54072236    -1.60023206     0.76319231
H     -3.21212938    -0.70385649    -1.09858899
H     -2.72444921     0.89898214    -0.44969808
H      1.53940439    -3.28168162    -2.97582802
      13
Molecule      16049 -1335.33450247   OC1C2COC12C#N
O     -0.01826499     1.39370436     0.05156558
C     -0.06010068     0.01197902     0.05792311
C     -1.34506504    -0.78887100     0.07506032
C     -2.37237521    -0.08208088    -0.79661918
O     -1.41722323     0.04296846    -1.89953023
C     -0.45817546    -0.74463368    -1.18112386
C      0.30290017    -1.72953362    -1.87599186
N      0.93819370    -2.53260842    -2.41511057
H     -0.36985008     1.68183403    -0.80256706
H      0.74795383    -0.42900606     0.63365864
H     -1.52968095    -1.60965856     0.75435465
H     -3.21150039    -0.71268188    -1.10111845
H     -2.72865844     0.89288045    -0.45085082
      14
Molecule      16050 -1403.68471636   OC1C2NCC12C#N
O      0.00443717     1.37001690     0.04088798
C     -0.03297924    -0.00793269     0.01545057
C     -0.45538135    -0.79149112     1.20353350
N     -1.42419094     0.04521092     1.93217287
C     -2.40719467    -0.08110975     0.80259066
C     -1.35724360    -0.79385882    -0.06275694
C     -1.61237108    -1.79783717    -1.03317884
N     -1.81481938    -2.62094043    -1.82327705
H     -0.34632588     1.62774120     0.90881537
H      0.75109101    -0.44321185    -0.59592733
H      0.10459690    -1.59151792     1.67310977
H     -1.76177073    -0.39831754     2.77748181
H     -3.24690131    -0.73578132     1.04556104
H     -2.77720082     0.87646766     0.42520819
      14
Molecule      16051 -1420.89918362   OC1C2OCC12C#C
O      0.00215827     1.39677074     0.01597397
C     -0.03964400     0.01284464     0.00038633
C     -0.46128255    -0.76038183     1.19540128
O     -1.41015147     0.01622226     1.92982120
C     -2.36525181    -0.05610819     0.82963140
C     -1.35806526    -0.78299711    -0.06296895
C     -1.63940187    -1.79034463    -1.01886962
C     -1.87956644    -2.63924817    -1.83833641
H     -0.32161688     1.66768143     0.88645117
H      0.74468129    -0.42744180    -0.60753823
H      0.08329168    -1.53467650     1.72420545
H     -3.22100618    -0.67461035     1.11229145
H     -2.69507169     0.93350823     0.49737974
H     -2.09076848    -3.38689190    -2.56201108
      13
Molecule      16052 -1337.26095654   OC1C2OCC12C#N
O     -0.00053783     1.38939523     0.00169024
C     -0.03220359     0.01038422     0.00218299
C     -0.46326860    -0.75818678     1.19609559
O     -1.41687536     0.01219898     1.92493372
C     -2.37171117    -0.06208201     0.82479458
C     -1.35621330    -0.78198162    -0.06233105
C     -1.62417501    -1.80250403    -1.01156001
N     -1.83689337    -2.63166184    -1.79172645
H     -0.31682927     1.67593662     0.87001552
H      0.75330405    -0.43567490    -0.60026775
H      0.07505191    -1.53985075     1.71985051
H     -3.22521551    -0.68346104     1.10597445
H     -2.70171562     0.92545716     0.48914982
      18
Molecule      16053 -1778.46160918   CC1C2CCC12C=O
C     -0.04212489     1.55323599     0.03949036
C      0.08736953     0.04524982     0.07589827
C      1.32112077    -0.73248384    -0.22096162
C      2.59618081    -0.06792514     0.31566793
C      1.98788654    -0.03582351     1.75300347
C      0.72052253    -0.71631004     1.22992092
C      0.03269694    -1.82877463     1.88630780
O      0.28071703    -2.23379934     2.99930670
H      0.85671937     2.05987610     0.39781607
H     -0.22742053     1.89360948    -0.98489051
H     -0.88064129     1.88501789     0.66015273
H     -0.80402031    -0.46724432    -0.28561737
H      1.30481115    -1.57030472    -0.90863852
H      3.46463912    -0.72547169     0.24996786
H      2.85712314     0.89373559    -0.13655676
H      2.51976719    -0.67937126     2.45485025
H      1.85339970     0.94603933     2.21503068
H     -0.75768433    -2.30896221     1.26098440
      16
Molecule      16054 -1583.49065210   CC1C2COC12C=O
C     -0.02234009     1.55507299     0.08955259
C      0.07322608     0.04666093     0.04485036
C      1.31200298    -0.73544021    -0.28431601
C      2.53867242    -0.11360266     0.37744907
O      1.87705754    -0.04832782     1.66904223
C      0.75256018    -0.74406119     1.15087754
C      0.10721244    -1.82574980     1.90444491
O      0.39026771    -2.15933969     3.02781172
H      0.81234854     1.98485213     0.64712000
H     -0.02470168     1.97720429    -0.92057521
H     -0.94665488     1.86363134     0.58724719
H     -0.81834242    -0.45826716    -0.32365482
H      1.32890115    -1.54403599    -1.00311397
H      3.39389495    -0.79528002     0.42322738
H      2.86374823     0.87115756     0.02482837
H     -0.70270503    -2.32640119     1.32341552
      16
Molecule      16055 -1584.95149414   CC1C2OCC12C=O
C      0.02620892     1.56745349    -0.09999802
C      0.07068114     0.06119997     0.02544798
C      1.30737187    -0.74228461    -0.11692625
O      2.46266661    -0.07522587     0.36393471
C      1.91884103    -0.03396967     1.71666293
C      0.60846929    -0.66450630     1.26531637
C     -0.12719333    -1.70173171     1.98737257
O      0.13081884    -2.06115104     3.11360262
H      0.99827533     2.00686815     0.13334514
H     -0.22682941     1.85142888    -1.12646341
H     -0.72528695     2.00155392     0.56636798
H     -0.80060782    -0.46224114    -0.36779109
H      1.44908177    -1.58575956    -0.78424887
H      2.48856359    -0.68933994     2.38050307
H      1.88690165     0.98220045     2.12189027
H     -0.96507069    -2.15881385     1.41137281
      17
Molecule      16056 -1650.25012949   CC1N2CCC12C=O
C     -0.05174939     1.58799746    -0.07362257
C      0.04029649     0.08779710     0.09051998
N      1.19692078    -0.73956356    -0.25435593
C      2.44644295     0.00906908     0.15322105
C      2.01839777     0.10002181     1.63710144
C      0.73010955    -0.60006789     1.22231388
C      0.12906674    -1.74903197     1.92262093
O      0.39363391    -2.06147410     3.05906427
H      0.79065581     2.12588264     0.36420888
H     -0.10725653     1.84835183    -1.13598844
H     -0.96458764     1.95261040     0.40739053
H     -0.86616467    -0.42510872    -0.23053071
H      3.31040347    -0.63471541    -0.01616999
H      2.59273661     0.94660493    -0.39039395
H      2.61948615    -0.52205479     2.30068602
H      1.91490620     1.09206916     2.08406647
H     -0.59899287    -2.32599032     1.30856931
      17
Molecule      16057 -1648.59224947   CN1C2CCC12C=O
C     -0.12979286     1.50575432    -0.00304649
N      0.09505094     0.07131460     0.11425926
C      1.35375491    -0.55345125    -0.15664482
C      2.57982763     0.24489034     0.32849652
C      1.97367624     0.29185540     1.76399209
C      0.76046272    -0.51031281     1.26614508
C      0.09669527    -1.61350162     1.98274316
O      0.41012798    -1.98699605     3.08851988
H      0.70972615     2.13588028     0.31821383
H     -0.34911227     1.73430878    -1.05010973
H     -1.00636473     1.77051621     0.59477840
H      1.37415795    -1.38977898    -0.84831250
H      3.49522401    -0.34751438     0.28340584
H      2.75809565     1.19857743    -0.17632122
H      2.55110822    -0.28404956     2.48763151
H      1.75791522     1.27537402     2.18918096
H     -0.72229820    -2.09172030     1.40249976
      16
Molecule      16058 -1591.01700067   OC1C2CCC12C=O
O     -0.25684768     1.43814052    -0.04865585
C     -0.14933154     0.04833069     0.02157627
C     -0.46693367    -0.73377749     1.24571269
C     -1.59382272    -0.08357548     2.05737941
C     -2.52267059    -0.09172716     0.80484283
C     -1.41812508    -0.75696750    -0.01906570
C     -1.61026869    -1.86577303    -0.96024602
O     -2.68612302    -2.32373268    -1.26756971
H      0.45424519     1.81996205     0.47725453
H      0.65373436    -0.37735024    -0.58366594
H      0.17954475    -1.53419107     1.58812547
H     -1.95915775    -0.73108440     2.85569480
H     -1.35461404     0.89701634     2.47740029
H     -3.38423411    -0.75074596     0.91520970
H     -2.85176683     0.88163542     0.43764683
H     -0.66455651    -2.28519753    -1.37810032
      14
Molecule      16059 -1395.75676173   OC1C2COC12C=O
O     -0.00647177     1.37265560    -0.00136082
C      0.00960981    -0.01075836     0.05212632
C     -0.34138777    -0.80332747     1.27891145
C     -1.49513448    -0.11385668     1.99568199
O     -2.26435093     0.00155874     0.75981568
C     -1.29716651    -0.77764214     0.06068388
C     -1.68993304    -1.81682192    -0.89893769
O     -2.82115793    -2.05697291    -1.23850618
H     -0.93338927     1.64080855     0.07488464
H      0.80214456    -0.44210930    -0.55337410
H      0.25418576    -1.62278734     1.65905232
H     -2.02247432    -0.75550315     2.70656326
H     -1.28510248     0.86267643     2.44328941
H     -0.81473675    -2.37395082    -1.30661177
      14
Molecule      16060 -1396.94589217   OC1C2OCC12C=O
O     -0.01011082     1.39112127    -0.02481756
C     -0.04361845     0.00840432    -0.00784842
C     -0.44985221    -0.74829556     1.19088470
O     -1.40201736     0.00044551     1.93846989
C     -2.37214719    -0.07134151     0.84192475
C     -1.37228085    -0.77462856    -0.06049102
C     -1.66686997    -1.83977069    -1.01805162
O     -2.78580143    -2.19097836    -1.31537761
H     -0.32031556     1.68439697     0.84315149
H      0.73841078    -0.44012585    -0.61527848
H      0.09534273    -1.53748140     1.69755352
H     -3.21782019    -0.70272791     1.12303302
H     -2.71567551     0.91916223     0.52985204
H     -0.76940933    -2.31711737    -1.47391142
      20
Molecule      16061 -1892.07157103   CC1C2CCC12CO
C      0.05908638     1.68322730     0.37861543
C      0.03301073     0.17083600     0.45826692
C      1.06084172    -0.76270066    -0.13900068
C      2.48118018    -0.20289168    -0.00108309
C      2.27967810    -0.11324262     1.54579014
C      0.86065852    -0.68489809     1.38201998
C      0.27737706    -1.69136133     2.34251138
O     -0.96953293    -2.23107085     1.93011413
H      1.06769951     2.09164632     0.48170206
H     -0.33735001     2.02811002    -0.58284814
H     -0.55564466     2.12952144     1.16868541
H     -0.96452599    -0.24658830     0.33147704
H      0.76385874    -1.55445807    -0.81734534
H      3.24938043    -0.93064430    -0.27128444
H      2.69467696     0.73107745    -0.53127676
H      2.94110914    -0.79726521     2.08459185
H      2.36096110     0.87510624     2.00975531
H      0.95427964    -2.54993607     2.43358020
H      0.20262386    -1.24162687     3.34746845
H     -1.63349605    -1.54288948     2.03470739
      18
Molecule      16062 -1701.68896319   CC1C2COC12CO
C      0.17549986     1.70888228     0.35927427
C      0.02936121     0.20386419     0.38210956
C      1.02138139    -0.77811747    -0.23303231
C      2.44674088    -0.32888841     0.05599864
O      2.15547125    -0.17738053     1.47427268
C      0.83501061    -0.70265678     1.26867315
C      0.33125415    -1.64615814     2.32758086
O     -1.01664896    -2.03306097     2.12873069
H      1.17193997     2.00770039     0.69341276
H      0.00869201     2.11317152    -0.64487084
H     -0.55001197     2.17934886     1.03172633
H     -0.98491390    -0.16662206     0.24577375
H      0.72665030    -1.54408496    -0.93783361
H      3.19266481    -1.11680937    -0.09600677
H      2.79993786     0.60476456    -0.39686153
H      0.92040594    -2.56918469     2.31948634
H      0.48824214    -1.17390346     3.31096071
H     -1.56749395    -1.25940795     2.28483447
      18
Molecule      16063 -1700.24255387   CC1C2OCC12CO
C     -0.02245304     1.55468443     0.13613868
C      0.04447120     0.04403354     0.17101668
C      1.28281253    -0.73229980    -0.16564599
O      2.46343421    -0.03129973     0.23203173
C      2.06049179    -0.12212886     1.62635114
C      0.73838792    -0.78911252     1.24936938
C      0.06483534    -1.87968792     2.02344566
O     -0.60681359    -1.39857902     3.18271713
H      0.96619555     1.98992423     0.29749353
H     -0.37700417     1.89831228    -0.84125634
H     -0.70475859     1.95001567     0.89637611
H     -0.85379012    -0.46322509    -0.18115437
H      1.37863009    -1.47758260    -0.94805846
H      2.73238045    -0.79269174     2.17484891
H      2.03191896     0.85541000     2.11999373
H     -0.62122064    -2.43355688     1.36205265
H      0.80399150    -2.59787485     2.39653207
H     -1.24116157    -0.73530752     2.89102677
      19
Molecule      16064 -1769.26608542   CC1N2CCC12CO
C     -0.03120210     1.49142729    -0.20986446
C      0.05337143     0.02718977     0.15613278
N      1.24688995    -0.82996351    -0.05321114
C      2.45913513    -0.00607764     0.30110202
C      1.97279539     0.22259975     1.75137482
C      0.70478662    -0.53994939     1.35660398
C      0.13277218    -1.66668565     2.16955701
O      1.11310135    -2.65221235     2.45514398
H      0.77069572     2.09453695     0.21994381
H     -0.00542582     1.61725351    -1.29781804
H     -0.98024133     1.90326568     0.14870172
H     -0.82945593    -0.52939671    -0.15606404
H      3.35187255    -0.63009048     0.22856200
H      2.60030160     0.87582203    -0.33081434
H      2.56091632    -0.33420573     2.48192274
H      1.84460252     1.25035086     2.10343614
H     -0.22281290    -1.29822328     3.13913727
H     -0.73044048    -2.10166863     1.64220672
H      1.47140323    -2.92049577     1.60013825
      22
Molecule      16065 -2081.30207149   CCC12CCC1C2C
C     -0.22274490     1.52322983     0.05824554
C      0.11090235     0.02836640    -0.05094645
C      0.81538660    -0.50820453     1.16650926
C      2.29368237    -0.22482229     1.49663372
C      2.45970391    -1.69925005     1.98361657
C      0.98357197    -1.95673207     1.66029683
C      0.07916146    -0.99392373     2.39144263
C      0.27896514    -0.50790644     3.81224753
H      0.68352237     2.12081526     0.20454484
H     -0.71818274     1.88699334    -0.84752805
H     -0.88654717     1.71595008     0.90752360
H     -0.81257937    -0.54183213    -0.21515427
H      0.73608777    -0.13953696    -0.93901422
H      2.88310441    -0.02202433     0.59819236
H      2.49600396     0.56954728     2.22242479
H      3.13698907    -2.26816403     1.34279840
H      2.76746309    -1.85035605     3.02362973
H      0.59562899    -2.87038988     1.22260161
H     -0.96752624    -1.19066902     2.15975006
H      1.32928223    -0.31561566     4.04535187
H     -0.27161432     0.42290712     3.98911394
H     -0.08566387    -1.24971531     4.53181287
      20
Molecule      16066 -1895.38921360   CCC12CCC1C2O
C      0.05107678     1.53862602    -0.16243808
C      0.00666435     0.02747206     0.10584222
C     -1.39560126    -0.52024881     0.11196577
C     -2.43195138    -0.24397664     1.21677301
C     -2.94433073    -1.71262685     1.10419316
C     -1.92201599    -1.97779873    -0.00579048
C     -2.09767034    -0.98405244    -1.12091831
O     -3.34042218    -0.43953964    -1.47217273
H      1.07957417     1.91265871    -0.14827470
H     -0.38422863     1.77643434    -1.13836769
H     -0.51541135     2.09042965     0.59510406
H      0.60063100    -0.49889284    -0.65212517
H      0.48521723    -0.18674735     1.07112519
H     -1.96000072    -0.04255908     2.18191725
H     -3.15763648     0.54339864     1.00091461
H     -2.74836442    -2.29376452     2.00752160
H     -3.99474412    -1.83950470     0.82559034
H     -1.37000256    -2.90086554    -0.15046174
H     -1.42905178    -1.14951571    -1.96800990
H     -3.86808739    -1.13853641    -1.87270127
      20
Molecule      16067 -1889.05952558   CCC12COC1C2C
C     -0.20890876     1.54419546     0.03993703
C      0.09549582     0.04255937    -0.06512826
C      0.78241697    -0.50523319     1.15474539
C      2.26890062    -0.33632173     1.47729533
O      2.34947016    -1.67463830     2.03481641
C      0.98570284    -1.91599450     1.67155495
C      0.05686237    -0.99124895     2.40558921
C      0.30825570    -0.50977439     3.81697202
H      0.70897370     2.12650199     0.17542939
H     -0.70434561     1.91121167    -0.86419881
H     -0.86248858     1.75307003     0.89306082
H     -0.83868807    -0.50865692    -0.22994894
H      0.71916458    -0.14317049    -0.95018025
H      2.89281533    -0.26031911     0.57799122
H      2.56614977     0.43610397     2.19641120
H      0.73792366    -2.89436014     1.27330380
H     -0.98681564    -1.20418987     2.17553185
H      1.37688406    -0.51394233     4.04413478
H     -0.07713884     0.50344111     3.97390961
H     -0.18246026    -1.16926683     4.54081243
      18
Molecule      16068 -1702.27944960   CCC12COC1C2O
C      0.05659640     1.55592727    -0.13888294
C      0.02556465     0.04150061     0.11362920
C     -1.36336191    -0.52869031     0.05575399
C     -2.45186035    -0.35207889     1.11200715
O     -2.97325483    -1.69379395     0.87003523
C     -1.90227362    -1.95557081    -0.05034551
C     -2.04985059    -1.02824314    -1.21023525
O     -3.30443055    -0.59908958    -1.63552876
H      1.07986241     1.94079467    -0.09450669
H     -0.35643185     1.79758412    -1.12319655
H     -0.53419876     2.09496250     0.60949429
H      0.65245973    -0.46694371    -0.62940643
H      0.47480054    -0.17925916     1.09143216
H     -2.06501473    -0.27899292     2.13455115
H     -3.20663817     0.42263103     0.93778502
H     -1.45001141    -2.94162051    -0.02934072
H     -1.36749116    -1.19534351    -2.04029103
H     -3.93884118    -0.98493202    -1.01556147
      20
Molecule      16069 -1891.96865948   CCC12OCC1C2C
C     -0.04804370     1.51610656    -0.14353656
C     -0.02510345     0.00985094     0.15363167
C     -1.38564982    -0.60650042     0.05539239
O     -2.36795871    -0.17526483     1.01845463
C     -2.85186985    -1.53732578     1.15658883
C     -1.92211538    -2.02764206     0.05611822
C     -2.06685207    -1.14002216    -1.17441662
C     -3.38124736    -0.61956166    -1.71119498
H      0.94812996     1.95348395    -0.02883103
H     -0.38952845     1.71084431    -1.16526063
H     -0.72752111     2.03122573     0.54152371
H      0.64285865    -0.50568066    -0.54664571
H      0.37356674    -0.16160703     1.16124068
H     -2.60180419    -1.93306152     2.14758031
H     -3.93357487    -1.61433605     0.99394511
H     -1.40223614    -2.97683359     0.04317043
H     -1.34668341    -1.42920279    -1.93863993
H     -3.97529727    -0.16635057    -0.91397751
H     -3.20988722     0.15136301    -2.47008546
H     -3.97135858    -1.41802643    -2.17405436
      18
Molecule      16070 -1705.33228317   CCC12OCC1C2O
C     -0.09531434     1.51492015    -0.16404880
C     -0.04020917     0.01877954     0.17680580
C     -1.36939372    -0.64790129     0.01338427
O     -2.44692942    -0.19883588     0.86759931
C     -2.90171850    -1.57454670     1.04499410
C     -1.88366982    -2.08894540     0.04150965
C     -1.99267257    -1.23095861    -1.21222466
O     -3.20471165    -0.76384360    -1.71359066
H      0.87986362     1.98593132    -0.01090304
H     -0.38866517     1.67033004    -1.20713690
H     -0.82391495     2.02670047     0.47116812
H      0.68299617    -0.49267043    -0.46947456
H      0.30469569    -0.11602868     1.20952562
H     -2.72273441    -1.90049162     2.07437824
H     -3.96082301    -1.69411600     0.79113182
H     -1.35720377    -3.03356762     0.08473457
H     -1.30459291    -1.51509995    -2.00392191
H     -3.51227761    -0.10127016    -1.07950708
      19
Molecule      16071 -1767.39171464   CN1C2CCC12CO
C     -0.02634650     1.68482097     0.41663178
N      0.01524291     0.23671091     0.55715245
C      1.05062185    -0.59875894    -0.02687470
C      2.44690953     0.04728116     0.04174674
C      2.28219973     0.18480577     1.58921510
C      0.89288180    -0.47073354     1.47183372
C      0.23335478    -1.39209653     2.46615613
O     -0.94514389    -1.95500426     1.93655839
H      0.94961921     2.18441756     0.47199722
H     -0.47987057     1.93091300    -0.54842298
H     -0.66332964     2.09758772     1.20492303
H      0.74567433    -1.39761492    -0.69451197
H      3.23667510    -0.65696906    -0.22709144
H      2.59238198     0.96574609    -0.53440640
H      2.98909327    -0.44277952     2.13669331
H      2.31245335     1.19161577     2.01630050
H      0.91463737    -2.21132957     2.72885517
H      0.03236837    -0.83120640     3.39770149
H     -1.29571771    -1.27379943     1.34238840
      17
Molecule      16072 -1573.29801580   CNC12COC1C2O
C     -0.44405594     1.39935976     0.11253447
N      0.35924282     0.19628880    -0.08368818
C      0.83518664    -0.43412969     1.09664368
C      2.30554392    -0.48655897     1.51984063
O      2.14155511    -1.83546632     2.05981663
C      0.79355055    -1.88366769     1.57569006
C     -0.00417985    -0.85549432     2.30731766
O      0.29727225    -0.51095222     3.62154058
H      0.15790071     2.16260365     0.61574838
H     -0.73819533     1.79708668    -0.86296379
H     -1.35419737     1.24470224     0.71446452
H     -0.09831953    -0.45730589    -0.70485794
H      2.98896641    -0.49973054     0.66562775
H      2.64931727     0.22254125     2.28034080
H      0.44498485    -2.81254648     1.13551596
H     -1.07350287    -0.86313132     2.11167109
H      1.09188477    -1.01359745     3.84922603
      20
Molecule      16073 -1887.89549552   COC12CCC1C2C
C     -0.00090976     1.34391428    -0.22260767
O     -0.02182875    -0.00655391     0.20520643
C     -1.27830364    -0.57702748     0.15554541
C     -2.32381272    -0.42548234     1.27235890
C     -2.67154382    -1.94173262     1.10235154
C     -1.60443978    -2.05597663     0.00523436
C     -1.87543862    -1.08363789    -1.13200928
C     -3.24014105    -0.74748031    -1.69570065
H      1.03398366     1.68683722    -0.15267135
H     -0.34397075     1.44199914    -1.26234019
H     -0.62965252     1.98352923     0.41348720
H     -1.84779861    -0.22379480     2.23452742
H     -3.12852536     0.29995324     1.11632466
H     -2.42698929    -2.52348361     1.99333695
H     -3.69814666    -2.17843250     0.80682940
H     -0.92821580    -2.89240080    -0.12499789
H     -1.09742016    -1.16778027    -1.88946649
H     -3.99462038    -0.62601206    -0.91385428
H     -3.20916391     0.18660447    -2.26754798
H     -3.59081932    -1.53663732    -2.37044302
      18
Molecule      16074 -1701.81070003   COC12CCC1C2O
C      0.13465524     1.32609866     0.16544412
O     -0.15681876    -0.03922263    -0.08942288
C      0.51463180    -0.54122713    -1.18391695
C      0.07080873    -0.34189938    -2.64021469
C      0.45933292    -1.82734135    -2.93076585
C      0.87684725    -2.00704851    -1.46519880
C      1.93603564    -0.98776110    -1.10355765
O      2.89042916    -0.51379052    -2.01191803
H      1.20738900     1.47977743     0.34691372
H     -0.17322384     1.96979995    -0.67037586
H     -0.42730382     1.61126771     1.05758734
H     -1.00691297    -0.17951845    -2.70871162
H      0.59773735     0.42718557    -3.20932865
H     -0.40028575    -2.44064889    -3.20639571
H      1.25342653    -1.97447063    -3.66738882
H      0.71490670    -2.89124255    -0.85977558
H      2.28612554    -1.08207759    -0.07458715
H      3.51283503    -1.22702427    -2.19012842
      17
Molecule      16075 -1572.71003942   COC12CNC1C2O
C      0.03422692     1.37433581    -0.26236479
O      0.00115457     0.04881003     0.25145363
C     -1.22843047    -0.55514893     0.13449961
C     -2.34317331    -0.48473646     1.18801591
N     -2.76546934    -1.88963966     0.83946357
C     -1.57312179    -2.03370999    -0.03272350
C     -1.79326152    -1.07932815    -1.17227884
O     -3.07067992    -0.79976789    -1.64583381
H      1.06489000     1.72378746    -0.17129279
H     -0.26878020     1.40158776    -1.31708498
H     -0.62178678     2.04652105     0.30770476
H     -1.92848497    -0.40929157     2.19720029
H     -3.13324533     0.26055038     1.05091073
H     -2.71237335    -2.49763002     1.64869768
H     -0.98048453    -2.94001362    -0.06869171
H     -1.05052784    -1.13870199    -1.96368020
H     -3.67020465    -1.24920524    -1.02914351
      18
Molecule      16076 -1694.28246893   COC12COC1C2C
C     -0.35564103     1.29120116    -0.01869091
O      0.38850124     0.09480773     0.15935489
C      0.79822949    -0.48084865    -1.01941577
C      0.01934048    -1.56109859    -1.77524822
O      1.25509559    -2.26136839    -2.08714418
C      2.00671513    -1.33395227    -1.29471960
C      1.93320657     0.05958144    -1.87641961
C      1.87220909     0.34315875    -3.36034664
H      0.22983714     2.05071297    -0.55405873
H     -1.28791613     1.11213536    -0.57238573
H     -0.60201549     1.66271915     0.97818633
H     -0.60689795    -2.16280377    -1.10719590
H     -0.54260224    -1.28249086    -2.67383581
H      2.80120304    -1.72464617    -0.66989373
H      2.53298638     0.75222009    -1.28687666
H      1.41252725    -0.49265206    -3.89352218
H      1.29971569     1.25123269    -3.57744781
H      2.87965547     0.47780455    -3.76820037
      16
Molecule      16077 -1507.05497870   COC12COC1C2O
C      0.04515066     1.36240524    -0.22389359
O     -0.01329508     0.02569627     0.26077655
C     -1.24782366    -0.55462325     0.12151957
C     -2.36711150    -0.52591695     1.16345477
O     -2.73460716    -1.90091853     0.83533393
C     -1.61179002    -2.01905311    -0.05387901
C     -1.81953439    -1.06538101    -1.19314340
O     -3.09240251    -0.76030922    -1.66560638
H      1.07878674     1.69437575    -0.10854865
H     -0.24029111     1.41535445    -1.28237775
H     -0.61105433     2.03002115     0.35083798
H     -1.99420989    -0.46672477     2.19074818
H     -3.19730840     0.17155141     1.01061922
H     -1.05488895    -2.94882455    -0.05241079
H     -1.07527049    -1.12969051    -1.98315597
H     -3.70840561    -1.22374621    -1.08151868
      18
Molecule      16078 -1706.78245755   OCC12CCC1C2O
O      0.13577781     1.38225922    -0.06864898
C      0.05808658    -0.02393456     0.13187575
C     -1.35677420    -0.52173604     0.13217751
C     -2.39260717    -0.20718407     1.22377729
C     -2.95169850    -1.65887004     1.10751147
C     -1.92757587    -1.96073667     0.00645818
C     -2.05475337    -0.96835661    -1.11409002
O     -3.26862244    -0.37678924    -1.48357239
H     -0.36468325     1.58538554    -0.86632366
H      0.64769379    -0.57302294    -0.62149939
H      0.52954254    -0.20433164     1.10489873
H     -1.92278698    -0.01520898     2.19094918
H     -3.08737533     0.60326773     0.99576299
H     -2.78276308    -2.24632181     2.01193113
H     -4.00193892    -1.75453018     0.81719229
H     -1.39830660    -2.89831441    -0.12667740
H     -1.37876868    -1.16176065    -1.94990642
H     -3.82304143    -1.05569827    -1.88265753
      16
Molecule      16079 -1513.43926004   OCC12COC1C2O
O      0.13875025     1.40496350    -0.04395452
C      0.07891466    -0.00311204     0.14304984
C     -1.32301729    -0.52395359     0.07400687
C     -2.41294683    -0.31047370     1.11878266
O     -2.97778344    -1.63500359     0.86512136
C     -1.91035632    -1.93074814    -0.04491997
C     -2.00892666    -1.00141660    -1.20578651
O     -3.23708262    -0.51977974    -1.64616735
H     -0.28769765     1.60273339    -0.88493737
H      0.70904190    -0.53749536    -0.58675546
H      0.51169485    -0.18321019     1.13391543
H     -2.03292938    -0.25337124     2.14394668
H     -3.13714242     0.49016968     0.93796366
H     -1.48548568    -2.92854001    -0.02030535
H     -1.32068570    -1.19630252    -2.02533269
H     -3.89820139    -0.88293242    -1.04049483
      16
Molecule      16080 -1514.90825970   OCC12OCC1C2O
O      0.64184359     0.32583370    -0.68866962
C     -0.21297069     0.27739363     0.43879686
C     -1.47101244    -0.50160037     0.16894674
O     -2.47931175    -0.48301600     1.19721275
C     -2.75012326    -1.90334463     0.97419252
C     -1.80223347    -1.94272494    -0.21286203
C     -2.14788438    -0.77858212    -1.13274112
O     -3.44959212    -0.35576013    -1.38435940
H      0.22071970     0.88183876    -1.35215939
H      0.36066981    -0.19796784     1.24133037
H     -0.49518201     1.28142843     0.79422653
H     -2.41632463    -2.48761830     1.83694852
H     -3.81120180    -2.09225471     0.77820394
H     -1.16282156    -2.76556587    -0.50313181
H     -1.51681861    -0.72751193    -2.01492908
H     -3.77010056     0.02306779    -0.55396936
      16
Molecule      16081 -1686.54402216   C#CC12CC1C=CC2
C      0.00940985    -1.17116257    -0.04941424
C      0.02001886     0.03181229    -0.01046126
C      0.00800327     1.46105138     0.05436559
C      0.39263154     2.25523918    -1.18201178
C      1.30774654     2.28788152     0.01716035
C      1.07526741     3.41312521     0.96591306
C     -0.14513313     3.37013065     1.50451022
C     -0.92473165     2.15023633     1.06612454
H      0.00540783    -2.23189636    -0.08778373
H      0.70556417     1.67211708    -2.04075078
H     -0.17598769     3.15122000    -1.41028800
H      2.27540104     1.80405031    -0.04852635
H      1.81738525     4.18208129     1.14746461
H     -0.56280439     4.11324597     2.17402173
H     -1.89369904     2.40693610     0.62045602
H     -1.13688813     1.48242388     1.91019146
      14
Molecule      16082 -1454.35798851   C#CC12CC1N=CN2
C     -0.04434158    -1.18802676    -0.00468443
C     -0.01671157     0.01523509    -0.00167682
C      0.00893677     1.43980572     0.00878068
C      0.40329623     2.26917500    -1.19330021
C      1.28151047     2.36061259     0.02594788
N      1.02441306     3.39727400     0.97875808
C     -0.15950504     3.20913538     1.43858055
N     -0.86919038     2.13808484     0.92736599
H     -0.06172252    -2.24971907    -0.00971247
H      0.80527759     1.71832565    -2.03548078
H     -0.22983615     3.11441935    -1.44316544
H      2.29334409     1.97455311    -0.02154599
H     -0.63110773     3.85761185     2.16955786
H     -1.48765603     1.59954810     1.51524636
      13
Molecule      16083 -1387.65373195   C#CC12CC1N=CO2
C     -0.02779082    -1.18321582    -0.00601008
C     -0.00837714     0.01858435     0.02263404
C      0.03733807     1.44148315     0.03298915
C      0.36941912     2.28000922    -1.17805270
C      1.28594800     2.35000195     0.01683020
N      1.01670794     3.39127464     0.97307473
C     -0.15568295     3.16894029     1.41311625
O     -0.82972649     2.07249871     0.97953766
H     -0.04720846    -2.24491686    -0.02507953
H      0.72961734     1.72845347    -2.03827260
H     -0.26452513     3.13349308    -1.39480517
H      2.30077242     1.97780512    -0.04402576
H     -0.69549621     3.77591104     2.12926956
      15
Molecule      16084 -1561.16888527   C#CC12CC=CC1N2
C     -0.01902289    -1.17637311     0.05433408
C      0.02039567     0.02499196     0.02444023
C      0.03813634     1.45709160    -0.05967456
C     -0.93435050     2.14997100    -1.02888943
C     -0.19580028     3.40123456    -1.45009389
C      1.03967348     3.44779373    -0.94381385
C      1.29713222     2.29354694    -0.03444747
N      0.43568231     2.19135855     1.15901802
H     -0.04462733    -2.23693056     0.09618994
H     -1.14522101     1.49862591    -1.88541156
H     -1.90122897     2.36248721    -0.55525851
H     -0.65017241     4.16073766    -2.07583955
H      1.77083759     4.22750998    -1.12103136
H      2.28650861     1.86313812     0.07524839
H     -0.12225743     3.03998717     1.24571750
      14
Molecule      16085 -1497.41266820   C#CC12CC=CC1O2
C     -0.01332170    -1.17905387     0.09013415
C      0.03878925     0.01953514     0.01281646
C      0.05873724     1.44781169    -0.10870391
C     -0.94227614     2.16456530    -1.02177522
C     -0.20384177     3.42191715    -1.42830388
C      1.03392908     3.46989158    -0.92983270
C      1.28690780     2.28487555    -0.05930436
O      0.39441896     2.19996022     1.06958107
H     -0.04848277    -2.23740723     0.16859045
H     -1.19843161     1.54003052    -1.88568837
H     -1.87641261     2.37908056    -0.49015131
H     -0.66663293     4.18943105    -2.03801332
H      1.75947280     4.25752707    -1.08772687
H      2.27737150     1.87258355     0.10596023
      14
Molecule      16086 -1445.21643057   C#CC12CN1C=NC2
C     -0.00551348    -1.17548740    -0.00564710
C      0.02605011     0.02618779    -0.01053273
C     -0.00520291     1.45866668     0.00195978
C      0.41494665     2.24616733    -1.19172870
N      1.29594461     2.21212341     0.00009765
C      0.99692750     3.30756860     0.87130488
N     -0.12967411     3.35860835     1.45489091
C     -0.89803319     2.17973920     1.02917555
H     -0.01580936    -2.23739095    -0.00484245
H      0.80810835     1.72243462    -2.05651160
H     -0.11161816     3.17476505    -1.39893447
H      1.77372389     4.05355526     1.01299953
H     -1.86676036     2.48854745     0.62349721
H     -1.09254961     1.53267297     1.89065372
      15
Molecule      16087 -1604.61575837   N#CC12CC1C=CC2
N      0.02293579    -1.11704771    -0.08136111
C      0.02062112     0.03928146    -0.02885643
C      0.00299025     1.46996796     0.04541143
C      0.39859052     2.26044055    -1.19016991
C      1.30805087     2.28638335     0.01097058
C      1.07536361     3.40484633     0.96933744
C     -0.14394803     3.35842741     1.50922057
C     -0.92886592     2.14342220     1.06595852
H      0.71088391     1.67757408    -2.04924036
H     -0.17420939     3.15371817    -1.41586819
H      2.27216954     1.79542776    -0.05236411
H      1.81904405     4.17070278     1.15391155
H     -0.56081818     4.09671732     2.18389526
H     -1.89832551     2.40402530     0.62488345
H     -1.13766205     1.46931567     1.90548870
      13
Molecule      16088 -1370.52021341   N#CC12CC1N=CN2
N     -0.04292543    -1.14001500    -0.00313899
C     -0.02229972     0.01744179     0.00129370
C     -0.00069933     1.44565421     0.01124017
C      0.40525020     2.26298377    -1.19485857
C      1.28215800     2.35662763     0.02319739
N      1.02774800     3.38901274     0.97784736
C     -0.15467151     3.20731279     1.44238610
N     -0.86797395     2.13593023     0.93615089
H      0.80587607     1.70604105    -2.03369055
H     -0.23032650     3.10466624    -1.44895733
H      2.28926759     1.95846763    -0.01969472
H     -0.62369020     3.85865772     2.17169926
H     -1.51698636     1.61496094     1.50593265
      12
Molecule      16089 -1302.68267476   N#CC12CC1N=CO2
N     -0.00200946    -1.13669086    -0.03727846
C     -0.00121417     0.01901791     0.00479916
C      0.03567726     1.44832022     0.02424761
C      0.37789341     2.28279710    -1.18561736
C      1.28991597     2.35143564     0.01101321
N      1.01434439     3.38079495     0.97559471
C     -0.15455458     3.15362535     1.41926768
O     -0.82752227     2.05452507     0.97555288
H      0.74180808     1.73100292    -2.04433357
H     -0.26189694     3.13117833    -1.40388135
H      2.30313367     1.97476119    -0.04620353
H     -0.69838326     3.75300880     2.13793856
      14
Molecule      16090 -1478.24037139   N#CC12CC=CC1N2
N     -0.01351851    -1.12439643     0.07984941
C      0.01515671     0.03085522     0.04298210
C      0.03030182     1.46803640    -0.05191564
C     -0.93932094     2.14573943    -1.03089671
C     -0.19399689     3.39254052    -1.45469645
C      1.04090086     3.43995579    -0.94761713
C      1.29787667     2.28979319    -0.03127760
N      0.44025515     2.19112067     1.16225060
H     -1.14327534     1.48848638    -1.88450192
H     -1.90865429     2.36146623    -0.56487895
H     -0.64716908     4.14963106    -2.08357057
H      1.77428893     4.21619036    -1.12720364
H      2.28327968     1.84949697     0.07346120
H     -0.11700173     3.03840731     1.26162855
      13
Molecule      16091 -1413.19399485   N#CC12CC=CC1O2
N      0.00052869    -1.12709668     0.11310456
C      0.03565572     0.02559579     0.03367983
C      0.04895596     1.46108621    -0.09781238
C     -0.94858057     2.16129049    -1.02231533
C     -0.20151322     3.41268746    -1.43394560
C      1.03665800     3.45955879    -0.93623381
C      1.28781655     2.28040524    -0.05785955
O      0.39511082     2.20223800     1.07347911
H     -1.19821844     1.52833083    -1.88187692
H     -1.88552909     2.38198685    -0.49888843
H     -0.66228817     4.17778688    -2.04747435
H      1.76614375     4.24190043    -1.09862029
H      2.27335599     1.85735830     0.10694865
      13
Molecule      16092 -1360.88606054   N#CC12CN1C=NC2
N     -0.01018872    -1.12642000    -0.02625909
C      0.01616906     0.02923804    -0.01790245
C     -0.01638258     1.46771931    -0.00156442
C      0.41615540     2.24361993    -1.19842473
N      1.28832878     2.19725255    -0.00306101
C      1.00127447     3.29494629     0.87651763
N     -0.12464059     3.35042112     1.45816343
C     -0.90738076     2.18273290     1.03106762
H      0.80463733     1.71472447    -2.06187362
H     -0.10839113     3.17308384    -1.40449918
H      1.78619627     4.03134890     1.01796021
H     -1.87235457     2.50202261     0.62603124
H     -1.10682698     1.53396077     1.88974122
      16
Molecule      16093 -1686.45115076   C#CC12CC1CC=C2
C      0.03015018    -1.21736315    -0.04253685
C      0.02703781    -0.01460882    -0.00140879
C      0.00339845     1.41556851     0.05089542
C      0.38144186     2.23541388    -1.18442476
C      1.27068713     2.29010960     0.02077942
C      1.06848219     3.42143061     1.02656949
C     -0.35764735     3.23090715     1.49983842
C     -0.91691452     2.13063387     0.99532714
H      0.03809921    -2.27826885    -0.07619758
H      0.74739563     1.68060637    -2.04121422
H     -0.25163919     3.08523580    -1.41860899
H      2.23968408     1.81173441    -0.04770437
H      1.77839204     3.34893055     1.86104847
H      1.22532064     4.40854042     0.57252105
H     -0.85127894     3.93565548     2.15905714
H     -1.91899542     1.77114206     1.19476017
      14
Molecule      16094 -1452.99503794   C#CC12CC1NC=N2
C      0.01757831    -1.17512471    -0.01958419
C     -0.00080299     0.02663026     0.02203448
C      0.00271367     1.45811698     0.05841792
C      0.37538211     2.24893522    -1.19116533
C      1.28896993     2.34355836    -0.01137095
N      0.99456245     3.41235808     0.90490744
C     -0.26259396     3.15591539     1.43019580
N     -0.87876881     2.11765607     0.99731433
H      0.02282610    -2.23632810    -0.04989826
H      0.72661856     1.66077201    -2.03053108
H     -0.24438910     3.10412527    -1.44050203
H      2.30100587     1.96073410    -0.03777125
H      1.72221298     3.77518997     1.50222522
H     -0.69102668     3.84851613     2.14715544
      13
Molecule      16095 -1387.01429981   C#CC12CC1OC=N2
C     -0.00279471    -1.18697915    -0.03717241
C     -0.00513750     0.01378952     0.01665039
C      0.01298741     1.44319385     0.06358114
C      0.37734245     2.26772806    -1.17006328
C      1.27824856     2.31939362     0.01910338
O      1.03968365     3.35547306     0.95341839
C     -0.22583757     3.14295695     1.40593902
N     -0.86536486     2.12089542     1.00350256
H     -0.00955898    -2.24803824    -0.07715508
H      0.74797023     1.70801132    -2.02054277
H     -0.25062529     3.12170793    -1.40032662
H      2.30220315     1.97181093     0.01118067
H     -0.59106776     3.88884836     2.10056729
      15
Molecule      16096 -1557.21996818   C#CC12CN1CC=C2
C      0.06728920    -1.18875209     0.03328453
C      0.04315127     0.01307308     0.01374460
C     -0.03815427     1.44643484    -0.01276502
C      0.36675119     2.24170053    -1.22106862
N      1.21916632     2.26646333    -0.03763455
C      0.98343971     3.41404325     0.86784429
C     -0.43715718     3.27338897     1.36712169
C     -0.99347487     2.16039723     0.89455341
H      0.10535526    -2.24965008     0.05371252
H      0.80266703     1.72896994    -2.07394581
H     -0.24398376     3.11150410    -1.45617763
H      1.71050668     3.37695269     1.68951092
H      1.15772823     4.35489392     0.33024226
H     -0.91762780     4.00327315     2.00779271
H     -1.98728709     1.78545802     1.10029135
      15
Molecule      16097 -1560.95113948   C#CC12NC1CC=C2
C      0.02761474    -1.21592120    -0.08916034
C      0.03763392    -0.01624604     0.00449105
C      0.01868906     1.41018946     0.10735329
N      0.35416103     2.24122907    -1.10178343
C      1.25489770     2.26557558     0.05992526
C      1.03684325     3.45288074     0.99057435
C     -0.38327901     3.25214799     1.48153134
C     -0.92932174     2.12635755     1.02119864
H      0.02610236    -2.27490848    -0.16583195
H      0.75529150     1.61951070    -1.80338720
H      2.23656718     1.81406001    -0.03009143
H      1.75751035     3.45198123     1.81833457
H      1.15665171     4.40456850     0.45932868
H     -0.88642027     3.97700863     2.11109323
H     -1.92637432     1.75912210     1.22664057
      14
Molecule      16098 -1497.49047937   C#CC12OC1CC=C2
C     -0.00082205    -1.21272098    -0.11066547
C      0.03976081    -0.01529944    -0.01335808
C      0.04614711     1.40967642     0.13195623
O      0.38373888     2.19107718    -1.05149103
C      1.25382124     2.27334549     0.07161793
C      1.01697811     3.47884535     0.97230873
C     -0.40196669     3.26838944     1.46172114
C     -0.92560402     2.12158080     1.02501341
H     -0.02575544    -2.27033096    -0.20377128
H      2.25112409     1.86891255    -0.07752377
H      1.73715179     3.50365874     1.79974167
H      1.13029525     4.41957019     0.42005683
H     -0.92134520     4.00177601     2.06770104
H     -1.91449910     1.73634629     1.23495194
      15
Molecule      16099 -1604.46327357   N#CC12CC1CC=C2
N      0.06256257    -1.16734526    -0.05916057
C      0.04182998    -0.01121876    -0.01068403
C      0.00462248     1.42097232     0.04729642
C      0.38763360     2.23400326    -1.19014360
C      1.27350725     2.29130916     0.01569252
C      1.06672917     3.41619574     1.02846551
C     -0.35792932     3.22039313     1.50229429
C     -0.91832060     2.12048750     0.99856465
H      0.75590498     1.67892032    -2.04563869
H     -0.25398516     3.07673700    -1.42455248
H      2.24170546     1.81131786    -0.05090472
H      1.77703303     3.34056277     1.86161331
H      1.22119000     4.40473803     0.57805350
H     -0.85206234     3.92207004     2.16389329
H     -1.91869250     1.75743608     1.19725636
      13
Molecule      16100 -1370.33321559   N#CC12CC1NC=N2
N      0.04831630    -1.12485114    -0.03671442
C      0.00759666     0.02984659     0.01402096
C      0.00287740     1.46637878     0.05530368
C      0.38101499     2.24901912    -1.19620633
C      1.29238745     2.34821703    -0.01582172
N      0.99072063     3.40420281     0.90891440
C     -0.26286845     3.14728277     1.43381232
N     -0.87692055     2.10607664     0.99991355
H      0.73715525     1.65918074    -2.03241113
H     -0.24699005     3.09671056    -1.44874113
H      2.30413249     1.96477811    -0.04159556
H      1.71685136     3.79717276     1.48795253
H     -0.69270917     3.83429378     2.15444350
      12
Molecule      16101 -1303.17275965   N#CC12CC1OC=N2
N      0.02182825    -1.13770023    -0.05789076
C      0.00101219     0.01631039     0.00714372
C      0.01278568     1.45088611     0.05982954
C      0.38253148     2.26846305    -1.17457463
C      1.28131240     2.32324514     0.01471089
O      1.03675358     3.34940568     0.95550200
C     -0.22596337     3.13283180     1.41051930
N     -0.86367671     2.10911648     1.00523448
H      0.75772855     1.70860633    -2.02316140
H     -0.25377639     3.11524325    -1.40719140
H      2.30441662     1.97362884     0.00785668
H     -0.59343599     3.87400117     2.10842992
      14
Molecule      16102 -1473.98209214   N#CC12CN1CC=C2
N      0.09367582    -1.13993930     0.02953220
C      0.05706865     0.01537563     0.01420254
C     -0.03892969     1.45444466    -0.01415466
C      0.37035183     2.23639418    -1.22870144
N      1.21568393     2.26333914    -0.04169291
C      0.98128919     3.40996356     0.86881848
C     -0.43842639     3.26695838     1.36837377
C     -0.99813177     2.15497266     0.89708904
H      0.80825980     1.71917229    -2.07744293
H     -0.24684361     3.10030531    -1.46668260
H      1.70931561     3.36860030     1.68844289
H      1.15582448     4.35012476     0.33150860
H     -0.91811509     3.99551766     2.01061790
H     -1.99107279     1.77827420     1.10169179
      14
Molecule      16103 -1477.57019128   N#CC12NC1CC=C2
N      0.06981465    -1.16208762    -0.12482245
C      0.05406894    -0.00945060    -0.02330510
C      0.01697418     1.42041277     0.08982086
N      0.35895525     2.25151661    -1.11001345
C      1.25859311     2.26874187     0.05012111
C      1.03596054     3.44254644     0.99716051
C     -0.38326289     3.23441347     1.48611745
C     -0.93226411     2.11371748     1.01643572
H      0.75804580     1.64486831    -1.82593885
H      2.23834903     1.81351705    -0.04038652
H      1.75626409     3.43130077     1.82444131
H      1.15488267     4.40013323     0.47728927
H     -0.88594290     3.95149305     2.12438312
H     -1.92816160     1.74255093     1.21771128
      13
Molecule      16104 -1413.12747885   N#CC12OC1CC=C2
N      0.02859778    -1.16417291    -0.12329583
C      0.04746006    -0.01257709    -0.02702007
C      0.04102112     1.41981737     0.12608379
O      0.38394474     2.18690119    -1.05274579
C      1.25694100     2.27058236     0.06999584
C      1.01765940     3.47022616     0.97721583
C     -0.40056402     3.25860260     1.46711295
C     -0.92975931     2.11445825     1.02898266
H      2.25085365     1.85943450    -0.07950996
H      1.73814231     3.49029244     1.80387967
H      1.13122038     4.41273960     0.42880819
H     -0.91760633     3.98987996     2.07707917
H     -1.91808439     1.72850401     1.23769770
      18
Molecule      16105 -1820.71433176   C#CC12CC1CCC2
C      0.02098143    -1.20436867    -0.27913919
C      0.02688814    -0.01257132    -0.10993620
C      0.01622814     1.40189901     0.11229431
C      0.24879263     2.34096555    -1.06398797
C      1.28735463     2.24925407     0.01769764
C      1.24989765     3.27909895     1.13476630
C     -0.23780581     3.36250741     1.55013203
C     -0.81718394     1.95756378     1.27191145
H      0.01975409    -2.25446027    -0.43366430
H      0.47883768     1.86922221    -2.01190125
H     -0.36862021     3.22982663    -1.14570774
H      2.22947805     1.77083696    -0.22370924
H      1.86266163     2.92255606     1.97112540
H      1.65060081     4.25307621     0.83312686
H     -0.36268905     3.66123600     2.59392697
H     -0.75705957     4.11350466     0.94685319
H     -1.88837851     1.98048051     1.04787139
H     -0.68081285     1.30244171     2.13914371
      16
Molecule      16106 -1626.46124552   C#CC12CC1CCO2
C      0.13207026    -1.23368122    -0.17055447
C      0.10252585    -0.04242658    -0.01128090
C      0.07086060     1.37907974     0.15196581
C      0.14729788     2.31042061    -1.04609314
C      1.27388974     2.28362173    -0.03731036
C      1.21494111     3.26672418     1.11844212
C     -0.23913014     3.12664281     1.61926960
O     -0.67742949     1.81484999     1.26515069
H      0.15722198    -2.28671138    -0.30381836
H      0.33384565     1.84905899    -2.00871066
H     -0.52925894     3.15811779    -1.07418474
H      2.23006038     1.86971440    -0.33226720
H      1.92908155     2.96191928     1.89000649
H      1.44522896     4.29785906     0.83356394
H     -0.33891475     3.22972995     2.70305591
H     -0.88651622     3.87935584     1.14865174
      16
Molecule      16107 -1630.47730612   C#CC12CC1COC2
C      0.02019570    -1.19796851    -0.08285600
C      0.03532547     0.00405033    -0.02844222
C      0.02101858     1.43020093     0.05869747
C      0.33210757     2.29866336    -1.14986619
C      1.28156525     2.29089415     0.01192088
C      1.06235915     3.36821809     1.05786991
O     -0.34717414     3.41874742     1.25999265
C     -0.86155793     2.10261284     1.11282925
H      0.01197033    -2.25813715    -0.13743968
H      0.63791156     1.77994726    -2.05020315
H     -0.28812913     3.17622896    -1.30299698
H      2.25711729     1.83154613    -0.08626913
H      1.59297753     3.10709836     1.98752810
H      1.37947422     4.36857721     0.74558495
H     -1.91190842     2.19059334     0.81949036
H     -0.80296301     1.53334743     2.05323543
      16
Molecule      16108 -1627.62276555   C#CC12CC1OCC2
C     -0.07693649    -1.20906490    -0.31288272
C     -0.02964084    -0.02200476    -0.11962346
C      0.01866691     1.38683925     0.11480521
C      0.36345953     2.34653329    -1.03143388
C      1.31376858     2.18698491     0.11775552
O      1.30443009     3.12237814     1.15360671
C     -0.04923701     3.30527957     1.57515588
C     -0.79371917     1.98900757     1.26261466
H     -0.11627252    -2.25605584    -0.48352951
H      0.64359297     1.88261573    -1.96993187
H     -0.21060519     3.26146430    -1.13107729
H      2.28504068     1.72822090    -0.01927156
H     -0.03580563     3.55480330     2.63896102
H     -0.50146322     4.14860463     1.03595447
H     -1.84231178     2.16416972     1.00682338
H     -0.76123245     1.30215915     2.11305315
      14
Molecule      16109 -1434.95727826   C#CC12CC1OCO2
C      0.00006578    -1.23837308    -0.21843233
C      0.03229128    -0.05076684    -0.03507042
C      0.07784412     1.36388083     0.14531846
C      0.24330358     2.33624589    -1.02370416
C      1.30994194     2.23154198     0.03930628
O      1.27517735     3.11352214     1.12515975
C     -0.05284911     3.09174657     1.61899497
O     -0.62907554     1.84600158     1.27001047
H     -0.02833446    -2.28902457    -0.36980306
H      0.47291530     1.88855408    -1.98386455
H     -0.39954211     3.20823579    -1.06575979
H      2.30304036     1.85789188    -0.17134637
H     -0.03463127     3.19098002     2.70840750
H     -0.63502209     3.91612036     1.17686816
      17
Molecule      16110 -1696.12860179   C#CC12CCCC1N2
C     -0.01571393    -1.19456674     0.30240106
C      0.01823167    -0.00437508     0.13448969
C      0.03581171     1.40912314    -0.11864391
C     -0.82852150     1.95750690    -1.25619521
C     -0.27948495     3.37669214    -1.53006665
C      1.20875670     3.32604023    -1.10805541
C      1.26574006     2.26557341    -0.02258180
N      0.26514910     2.29642673     1.04633628
H     -0.03784221    -2.24305140     0.46789235
H     -0.69881075     1.30988224    -2.13011767
H     -1.89491098     1.95366106    -1.00831277
H     -0.40506482     3.67235202    -2.57416945
H     -0.82091114     4.11943743    -0.93547772
H      1.84251555     3.00920069    -1.94493175
H      1.58331164     4.29902515    -0.77163774
H      2.22452198     1.84642901     0.26658542
H     -0.32389519     3.12441081     0.98557386
      16
Molecule      16111 -1634.87426497   C#CC12CCCC1O2
C     -0.03978925    -1.17428939     0.37470036
C      0.02074213     0.00274655     0.13751055
C      0.05154057     1.39964267    -0.18775860
C     -0.82237330     1.95275912    -1.30694003
C     -0.29751112     3.39259951    -1.51753522
C      1.19239176     3.35767909    -1.09751192
C      1.24843443     2.25926350    -0.05639820
O      0.19829194     2.32666859     0.91252933
H     -0.08452083    -2.21203041     0.59578141
H     -0.67678645     1.33229011    -2.19855720
H     -1.88547126     1.92054460    -1.05276801
H     -0.43321366     3.73657832    -2.54532328
H     -0.84245070     4.07775326    -0.86550595
H      1.84405715     3.08108350    -1.93544978
H      1.54343731     4.31975453    -0.71177752
H      2.19546496     1.87083168     0.30961687
      17
Molecule      16112 -1692.00335454   C#CC12CN1CCC2
C      0.05237517    -1.18580283    -0.19462120
C      0.04425645     0.01220909    -0.09119325
C     -0.01885690     1.44006971     0.05200778
C      0.24538300     2.34135835    -1.11328849
N      1.24568935     2.22525602    -0.05198841
C      1.16324957     3.29196063     0.96337848
C     -0.30995217     3.42204552     1.41624192
C     -0.88631555     2.01251646     1.17630240
H      0.07623688    -2.24275747    -0.29206456
H      0.54083886     1.90043322    -2.06002961
H     -0.34310265     3.25228419    -1.19873762
H      1.80001209     2.98591049     1.80014108
H      1.57242018     4.22274185     0.55802054
H     -0.39419830     3.73505921     2.45955098
H     -0.84213757     4.16712727     0.81821295
H     -1.94894444     2.02181631     0.91867451
H     -0.76877527     1.38046037     2.06209544
      15
Molecule      16113 -1505.72842368   C#CC12COCC1N2
C     -0.01089758    -1.19740117     0.10802989
C      0.03618382     0.00237831     0.04989724
C      0.05254382     1.42933065    -0.07118804
C     -0.87058793     2.09757709    -1.09211461
O     -0.39420650     3.43225116    -1.20928456
C      1.02104888     3.40571529    -1.03826840
C      1.27192643     2.29852015    -0.03100140
N      0.37290808     2.24441069     1.12041529
H     -0.04353715    -2.25663133     0.17609290
H     -0.81185578     1.55386945    -2.04720106
H     -1.91714948     2.14393133    -0.77622287
H      1.54214709     3.18135240    -1.98262489
H      1.32814704     4.39986918    -0.69743133
H      2.27075093     1.90124678     0.11197339
H     -0.22758608     3.06926059     1.12856859
      14
Molecule      16114 -1440.88975278   C#CC12COCC1O2
C     -0.01497564    -1.18155239     0.13380935
C      0.04104450     0.01538059     0.04066335
C      0.05298994     1.43989756    -0.10106844
C     -0.92136580     2.13850650    -1.04085556
O     -0.42354863     3.45875594    -1.19766047
C      0.97973268     3.47423480    -0.96357245
C      1.24772358     2.30313105    -0.04451919
O      0.34851281     2.24193095     1.06011858
H     -0.05450013    -2.23900545     0.22617870
H     -0.95473721     1.59082158    -1.99540241
H     -1.93451619     2.20495021    -0.63363774
H      1.55623622     3.34886589    -1.89469171
H      1.23302651     4.44275285    -0.52094404
H      2.25086506     1.91909218     0.11721615
      17
Molecule      16115 -1739.09982272   N#CC12CC1CCC2
N      0.03792355    -1.13775488    -0.35272052
C      0.03058358     0.00374893    -0.16072230
C      0.01222473     1.41575128     0.08858243
C      0.25257854     2.36538449    -1.07657490
C      1.28855580     2.25631475     0.00356146
C      1.25136158     3.26125083     1.14390329
C     -0.23550260     3.33968711     1.56168076
C     -0.82127711     1.94158106     1.25998362
H      0.48193392     1.90744090    -2.03137294
H     -0.37076025     3.25073538    -1.14364292
H      2.22797737     1.77622948    -0.24421295
H      1.86445892     2.88464372     1.97052097
H      1.65457112     4.23889759     0.86038472
H     -0.35885003     3.61728768     2.61097754
H     -0.75481388     4.10233200     0.97378001
H     -1.89154923     1.97188636     1.03544442
H     -0.68556528     1.26989978     2.11411147
      16
Molecule      16116 -1608.82007182   N#CC12CC1CCN2
N      0.03935414    -1.13680955    -0.05104479
C      0.01125951     0.01844869     0.00436762
C     -0.01433133     1.45909473     0.05184879
C      0.38194243     2.24402578    -1.19231099
C      1.27972210     2.27433374     0.00910111
C      1.10731418     3.41544891     1.01194612
C     -0.13559725     2.99238042     1.83685763
N     -0.92280262     2.07304139     0.99375406
H      0.70675672     1.67688543    -2.05784525
H     -0.21812957     3.12067817    -1.41770742
H      2.22966652     1.75795745    -0.05276011
H      1.99383310     3.53286271     1.64073552
H      0.94221494     4.36837135     0.49742718
H      0.18514558     2.45908362     2.73964899
H     -0.75425496     3.83455202     2.15809977
H     -1.67440428     2.55421591     0.51519227
      15
Molecule      16117 -1543.14493079   N#CC12CC1CCO2
N      0.22239742    -1.17848973    -0.23899581
C      0.15486938    -0.03832672    -0.05939693
C      0.09020045     1.38533139     0.12684810
C      0.15978766     2.32594566    -1.06234321
C      1.28379677     2.30283583    -0.05217699
C      1.21093107     3.25876142     1.12658633
C     -0.23769305     3.08685674     1.63234194
O     -0.66308916     1.77562716     1.24251455
H      0.35588668     1.88029239    -2.03053139
H     -0.53749655     3.15661339    -1.07796036
H      2.24443833     1.90365841    -0.35241979
H      1.93433269     2.94867243     1.88663571
H      1.42348761     4.29803436     0.86042653
H     -0.33290662     3.15461615     2.71847641
H     -0.90099540     3.83848279     1.18520535
      15
Molecule      16118 -1547.83681909   N#CC12CC1COC2
N      0.04383613    -1.14607981    -0.10476238
C      0.04020283     0.00923842    -0.03768673
C      0.01534439     1.43681615     0.05676899
C      0.33319030     2.30086986    -1.15235338
C      1.28161558     2.28817393     0.00815917
C      1.06441021     3.35732969     1.06499855
O     -0.34547611     3.41186076     1.26149441
C     -0.86539333     2.09941123     1.11942285
H      0.63663331     1.78282400    -2.05381848
H     -0.29227348     3.17473140    -1.30201505
H      2.25390936     1.82255856    -0.09191571
H      1.59071107     3.08363167     1.99256446
H      1.38794060     4.35716656     0.76035067
H     -1.91589409     2.18868201     0.82944768
H     -0.80216619     1.52755561     2.05751998
      15
Molecule      16119 -1545.31046597   N#CC12CC1OCC2
N     -0.08756630    -1.13941387    -0.39885209
C     -0.04632245    -0.00306029    -0.18177375
C      0.00407225     1.40174941     0.08456986
C      0.36518981     2.37593618    -1.04192770
C      1.31302159     2.18609216     0.10245289
O      1.31034207     3.08519072     1.16429772
C     -0.04169701     3.27672217     1.58889157
C     -0.80230710     1.97502119     1.24841816
H      0.64386584     1.92934390    -1.98921058
H     -0.20965955     3.29173545    -1.12314013
H      2.27685773     1.71567316    -0.04628962
H     -0.02578404     3.50163006     2.65738241
H     -0.48345455     4.13549689     1.06712253
H     -1.84839252     2.16762540     0.99739747
H     -0.77532827     1.26849671     2.08232850
      13
Molecule      16120 -1350.65389113   N#CC12CC1OCO2
N      0.03478903    -1.17852051    -0.30364045
C      0.04178305    -0.04097760    -0.09630391
C      0.07390546     1.37602493     0.11256631
C      0.25154500     2.36336554    -1.03850370
C      1.31285232     2.24017175     0.02581808
O      1.27528405     3.08399925     1.13731400
C     -0.05232859     3.05722468     1.62937062
O     -0.63468312     1.81925173     1.24056366
H      0.49016462     1.93448478    -2.00524794
H     -0.40160969     3.22793573    -1.06792265
H      2.30391198     1.86519417    -0.19153776
H     -0.03600199     3.12171517     2.72036648
H     -0.63339415     3.89119281     1.20790150
      16
Molecule      16121 -1613.51321514   N#CC12CCCC1N2
N     -0.01069671    -1.12448923     0.38425905
C      0.01198135     0.01591992     0.19529883
C      0.02671708     1.42882892    -0.09210331
C     -0.83263722     1.94333342    -1.24616995
C     -0.27488682     3.35490562    -1.54460363
C      1.21223137     3.30743308    -1.11929069
C      1.26585619     2.27307174    -0.00812274
N      0.26433572     2.32346178     1.05681782
H     -0.69928803     1.27602930    -2.10441507
H     -1.89943037     1.94854721    -1.00262254
H     -0.39762102     3.62924347    -2.59434324
H     -0.81567050     4.10995748    -0.96562178
H      1.84654020     2.96705729    -1.94581452
H      1.59107104     4.28486549    -0.80314969
H      2.22022382     1.84985778     0.28837438
H     -0.32564399     3.15015742     0.99290657
      15
Molecule      16122 -1550.88212254   N#CC12CCCC1O2
N     -0.04039065    -1.08999741     0.48441100
C      0.00416939     0.03471830     0.22150725
C      0.03280893     1.42881804    -0.14895613
C     -0.83104402     1.93994811    -1.29193949
C     -0.28809459     3.36764109    -1.54392608
C      1.19877465     3.33401633    -1.11311738
C      1.24410884     2.27012531    -0.03672735
O      0.18762929     2.36871841     0.92545600
H     -0.68359488     1.28740839    -2.15980180
H     -1.89540052     1.92672352    -1.04354279
H     -0.41335342     3.67682616    -2.58342886
H     -0.83239484     4.07834502    -0.91958610
H      1.85401166     3.02410310    -1.93594827
H      1.55584830     4.30397409    -0.75519591
H      2.18294753     1.87800183     0.34449342
      16
Molecule      16123 -1609.20097006   N#CC12CN1CCC2
N      0.05994612    -1.12479012    -0.26202182
C      0.04374681     0.02444564    -0.13621289
C     -0.02738160     1.45531584     0.02976350
C      0.24325116     2.36202940    -1.12882269
N      1.23890263     2.22627799    -0.06795555
C      1.16547387     3.27477635     0.97036986
C     -0.30598636     3.40351638     1.42684863
C     -0.89366924     2.00119353     1.16570550
H      0.53615170     1.93010431    -2.08024886
H     -0.34794726     3.27180686    -1.20133650
H      1.80315550     2.94670200     1.79719173
H      1.57991740     4.20833812     0.57906577
H     -0.38745509     3.69719536     2.47550625
H     -0.83609326     4.16081883     0.84303794
H     -1.95571153     2.02137518     0.90847857
H     -0.77791972     1.35338528     2.03994780
      15
Molecule      16124 -1487.44844534   N#CC12CNCC1N2
N     -0.00744901    -1.14030486     0.35703535
C      0.01778590     0.00556697     0.20599230
C      0.03524372     1.42516672    -0.02802519
C     -0.83039085     1.99176580    -1.15393102
N     -0.32459336     3.36202862    -1.27011027
C      1.12762868     3.31533914    -1.06545133
C      1.26973856     2.27403720     0.03270850
N      0.30264590     2.30111992     1.12686015
H     -0.68084687     1.36672159    -2.05018167
H     -1.89940723     1.99381974    -0.91534828
H     -0.59529444     3.81343479    -2.13385354
H      1.70365182     2.97655547    -1.94373018
H      1.50308446     4.30335330    -0.77560966
H      2.24555236     1.86465851     0.26782322
H     -0.28859250     3.12821427     1.04671408
      14
Molecule      16125 -1418.47574205   N#CC12CNCC1O2
N      0.01122536    -1.15488048     0.19336834
C      0.04624501    -0.00481525     0.08026765
C      0.05356508     1.42382176    -0.10674026
C     -0.94410180     2.10670516    -1.04922665
N     -0.20829613     3.19645696    -1.71885409
C      1.04184374     3.45683649    -0.97022964
C      1.26600685     2.26451910    -0.04922399
O      0.34510999     2.22839674     1.04613110
H     -1.36104537     1.40924206    -1.77951248
H     -1.76821469     2.50350350    -0.44541868
H      0.03785492     2.88819629    -2.65145740
H      1.88010120     3.59965758    -1.65764706
H      0.94714663     4.36331685    -0.36027716
H      2.25472908     1.86362642     0.15660519
      14
Molecule      16126 -1421.95653708   N#CC12COCC1N2
N      0.00215879    -1.14744156     0.12574717
C      0.03265947     0.00637643     0.06197375
C      0.04236316     1.43833453    -0.06869673
C     -0.87575291     2.09733626    -1.10023556
O     -0.39058015     3.42720475    -1.21138434
C      1.02490245     3.39418589    -1.04489065
C      1.27136007     2.29258489    -0.02833224
N      0.37096640     2.24223342     1.11999006
H     -0.81140001     1.55000841    -2.05267568
H     -1.92332676     2.14775978    -0.79017774
H      1.54261311     3.15799347    -1.98737986
H      1.33928183     4.38740982    -0.71022259
H      2.26548167     1.88441460     0.11526760
H     -0.22911243     3.06710223     1.13726559
      13
Molecule      16127 -1355.65012153   N#CC12COCC1O2
N      0.00145107    -1.12724282     0.15415596
C      0.03627876     0.02419672     0.06159778
C      0.03891518     1.45625861    -0.08747399
C     -0.93182529     2.14371478    -1.03823803
O     -0.42332871     3.45845254    -1.19298733
C      0.98183939     3.46456287    -0.96962455
C      1.24641913     2.30035878    -0.03938551
O      0.34557896     2.24603812     1.06653075
H     -0.96021802     1.58929357    -1.98893564
H     -1.94621232     2.21698757    -0.63660321
H      1.55113488     3.32145313    -1.90178409
H      1.24670957     4.43443947    -0.53846564
H      2.24406848     1.90366953     0.12296860
      16
Molecule      16128 -1665.01354477   O=CC12CC1C=CC2
O     -0.11994629     0.03244271     0.12973136
C      0.02164587     1.21685119    -0.06086187
C      1.31303832     1.92766763    -0.03083205
C      1.29538779     3.42059125     0.25106144
C      1.62144309     2.96979563    -1.13853646
C      3.06517458     2.75685777    -1.44798080
C      3.60895130     1.80474615    -0.68658109
C      2.60013757     1.15165941     0.23236719
H     -0.85340128     1.87110504    -0.28697800
H      0.32023809     3.86758845     0.42170061
H      2.09558603     3.81885185     0.86585337
H      0.90997309     3.16915203    -1.93320111
H      3.58578786     3.34448702    -2.19514389
H      4.65421834     1.51772375    -0.69700610
H      2.90492590     1.19870532     1.28519632
H      2.45010922     0.09018541     0.00159382
      14
Molecule      16129 -1434.59708782   O=CC12CC1N=CN2
O      0.01044692    -0.02781347     0.18545035
C      0.03282154     1.16856050    -0.00503753
C      1.26494607     1.95885996    -0.00562300
C      1.30370289     3.45014169     0.24101447
C      1.69647104     3.00393958    -1.13028459
N      3.06682681     2.72035917    -1.40497361
C      3.43529073     1.76198294    -0.63066181
N      2.49229578     1.26514797     0.24850289
H     -0.89428307     1.75074327    -0.19470162
H      0.33928445     3.94071439     0.32740341
H      2.07086460     3.81160409     0.91786738
H      1.06701048     3.26494051    -1.97421396
H      4.44171124     1.35778400    -0.61940449
H      2.41479295     0.27246021     0.43031397
      13
Molecule      16130 -1364.15789491   O=CC12CC1N=CO2
O     -0.07044912    -0.01372751     0.14766647
C      0.01415872     1.17526274    -0.01990655
C      1.27146799     1.94425141    -0.04285975
C      1.32935394     3.42502517     0.26268844
C      1.67028408     2.98870049    -1.12844877
N      3.05291477     2.71244296    -1.40610333
C      3.39292104     1.76550197    -0.62713425
O      2.45899484     1.21623519     0.19156508
H     -0.88131754     1.81819107    -0.18283258
H      0.36919557     3.91117890     0.40058416
H      2.12541752     3.76817455     0.91448035
H      1.03845370     3.26213667    -1.96478476
H      4.37996569     1.32835909    -0.54603795
      15
Molecule      16131 -1540.27156493   O=CC12CC=CC1N2
O     -0.49589657     0.69852088     0.70932402
C      0.23460702     0.97187579    -0.21183843
C      1.37320487     1.91989790    -0.11703162
C      1.80950102     2.45858007     1.24139535
C      2.28568569     3.86098203     0.93731206
C      2.08963284     4.19267138    -0.34239423
C      1.53469961     3.04864313    -1.12463219
N      2.34866691     1.83349439    -1.21730077
H      0.10398669     0.53361014    -1.22458041
H      0.95545333     2.44664685     1.92874972
H      2.58725772     1.83829127     1.70498384
H      2.74613271     4.49465648     1.68667241
H      2.31541496     5.15025356    -0.79609199
H      0.85147759     3.20904464    -1.95277467
H      3.28716412     2.01384543    -0.86480380
      14
Molecule      16132 -1472.02426259   O=CC12CC=CC1O2
O      0.05569002     0.11407473    -0.67235401
C      0.23098106     0.96303239     0.16212460
C      1.34948859     1.95182355     0.14483487
C      1.70221336     2.78950071     1.37077149
C      2.21823935     4.08317104     0.77469425
C      2.14360905     4.09462129    -0.55871588
C      1.63142551     2.78784176    -1.06303681
O      2.44907529     1.66601499    -0.71437010
H     -0.46238802     1.08811197     1.02578833
H      0.81815620     2.95555883     2.00117572
H      2.45262968     2.29395981     1.99796466
H      2.62328335     4.87919801     1.38889063
H      2.43104860     4.90903647    -1.21138613
H      1.07759894     2.67852315    -1.99055336
      14
Molecule      16133 -1422.21946355   O=CC12CN1C=NC2
O     -0.85706224     1.14738260    -0.20268678
C      0.25884023     0.85095111     0.14110091
C      1.42370303     1.77321799     0.04137110
C      2.79114786     1.20682106    -0.15186904
N      2.40480431     1.70630461     1.17768640
C      2.74516690     3.09345744     1.33138459
N      2.15609044     3.96464805     0.62197965
C      1.21356718     3.25449818    -0.26188325
H      0.50138465    -0.14869590     0.56249825
H      2.92730028     0.13039295    -0.20863989
H      3.49155674     1.79892622    -0.73551414
H      3.48889762     3.33635460     2.08436863
H      1.40504647     3.52847078    -1.30398255
H      0.18384002     3.54754541    -0.03376899
      16
Molecule      16134 -1664.29379141   O=CC12CC1CC=C2
O     -0.17590578     0.01106944     0.16212808
C     -0.02026175     1.17815162    -0.10752712
C      1.27263236     1.88335986    -0.07590496
C      1.27028148     3.38266957     0.25133513
C      1.64612768     2.95795299    -1.12345836
C      3.12391187     2.74639731    -1.45570030
C      3.56274570     1.65727439    -0.49796636
C      2.54863427     1.17118956     0.21922603
H     -0.88314990     1.82277850    -0.40007141
H      0.30099828     3.85637261     0.37587715
H      2.03679083     3.71769560     0.94174669
H      0.95384228     3.18054290    -1.92734040
H      3.25428992     2.43343447    -2.49976839
H      3.70569315     3.66924016    -1.33535241
H      4.59486485     1.33511474    -0.42211712
H      2.59842894     0.36899034     0.94398897
      14
Molecule      16135 -1432.82311855   O=CC12CC1NC=N2
O     -0.85802899     1.14600688    -0.21025718
C      0.26133157     0.91510715     0.18541372
C      1.39892918     1.85158774     0.05097195
C      1.11422993     3.34524496    -0.04218578
C      1.66327094     2.68958293    -1.25576036
N      3.09564552     2.65068629    -1.34467852
C      3.56225011     1.88643549    -0.28823517
N      2.68335938     1.42293443     0.52494840
H      0.52995159    -0.04409313     0.67668999
H      0.05763906     3.58662906    -0.06763729
H      1.75417133     4.00785959     0.53066509
H      1.08439339     2.58546619    -2.16521680
H      3.55047131     2.61039855    -2.24360176
H      4.62987241     1.73074834    -0.17491991
      13
Molecule      16136 -1366.07368132   O=CC12CC1OC=N2
O     -0.86576129     1.14057921    -0.19346912
C      0.25313618     0.89997466     0.19336164
C      1.39312129     1.83263460     0.03693503
C      1.13490606     3.33308123    -0.07017518
C      1.67307692     2.63175235    -1.25919974
O      3.08051627     2.58561483    -1.39657487
C      3.53487669     1.91027120    -0.30530673
N      2.69148349     1.43347688     0.51880801
H      0.51758884    -0.05550861     0.69251151
H      0.08446912     3.59717021    -0.12023990
H      1.78096839     3.98897404     0.50292164
H      1.13487500     2.52730432    -2.19181930
H      4.61231619     1.82665535    -0.24071681
      15
Molecule      16137 -1534.90322142   O=CC12CN1CC=C2
O     -0.14702165     0.01941017     0.18725920
C      0.02269782     1.14960914    -0.19799500
C      1.29480616     1.89953521    -0.03867489
C      1.24964259     3.37122639     0.28716583
N      1.61782381     2.95491756    -1.05245249
C      3.07918365     2.84618807    -1.29055028
C      3.57855054     1.76011078    -0.36198222
C      2.56953860     1.21548644     0.31570733
H     -0.78234299     1.73143157    -0.69873064
H      0.29410005     3.88638201     0.35291678
H      2.01794167     3.72160201     0.97329061
H      3.24758493     2.59092035    -2.34458155
H      3.55753721     3.81818784    -1.11728320
H      4.62436007     1.48952793    -0.27919976
H      2.61448950     0.39669619     1.02002855
      15
Molecule      16138 -1538.15434798   O=CC12NC1CC=C2
O     -0.21935047     0.05245756     0.23865121
C     -0.02957930     1.20736162    -0.05328470
C      1.28807639     1.86964989    -0.06102255
N      1.33842273     3.33758168     0.24814074
C      1.62884599     2.90362229    -1.11082481
C      3.11499608     2.74515048    -1.42374936
C      3.56582959     1.65853162    -0.46735070
C      2.56076822     1.16212634     0.25515983
H     -0.87225235     1.88270050    -0.34148727
H      0.38519118     3.70256981     0.28680198
H      0.92819692     3.15016007    -1.90269568
H      3.26974849     2.45537113    -2.47071475
H      3.65494561     3.68640798    -1.26720141
H      4.60338621     1.35517116    -0.38840761
H      2.61680131     0.37094696     0.99034919
      14
Molecule      16139 -1474.70561055   O=CC12OC1CC=C2
O     -0.19808448     0.04083494     0.25017002
C     -0.03065616     1.21153288     0.01555968
C      1.30537989     1.85009725    -0.07834886
O      1.31146874     3.27719036     0.20874175
C      1.63510084     2.87748761    -1.10922426
C      3.12736815     2.75919128    -1.40246499
C      3.58963103     1.68143195    -0.44257428
C      2.58200403     1.15834407     0.25914834
H     -0.87420022     1.91733316    -0.14520523
H      0.93478322     3.18996994    -1.88018536
H      3.30023468     2.47825655    -2.44875811
H      3.63973848     3.71494026    -1.23897303
H      4.63345935     1.40749349    -0.34160828
H      2.63812559     0.36416966     0.99064505
      18
Molecule      16140 -1798.84060669   O=CC12CC1CCC2
O     -0.32547083     0.14257302     0.20678708
C     -0.06857171     1.31020490     0.03135716
C      1.29130764     1.86939049    -0.05912509
C      1.48502175     3.33614735     0.30905132
C      1.59771839     2.93986489    -1.12361252
C      2.97309180     2.62311770    -1.69438683
C      3.65147540     1.72140306    -0.63746720
C      2.49830775     0.95049149     0.04516276
H     -0.88227593     2.06559106    -0.08558310
H      0.59592804     3.88368161     0.60592824
H      2.37382153     3.59469006     0.87463735
H      0.81422980     3.26133059    -1.80184137
H      2.84744971     2.08239588    -2.63952646
H      3.55774232     3.52319623    -1.91283654
H      4.39610697     1.05381930    -1.07786153
H      4.18120533     2.33735256     0.09637407
H      2.73365171     0.67466266     1.07768865
H      2.26677268     0.02166209    -0.48633729
      16
Molecule      16141 -1603.53518707   O=CC12CC1CCO2
O     -0.34071143     0.08533803    -0.00853517
C     -0.08759530     1.25844880    -0.09964490
C      1.26718273     1.84668494    -0.14146981
C      1.47663387     3.26904131     0.37049515
C      1.60824111     2.98592800    -1.09774815
C      2.97834542     2.61792656    -1.64280917
C      3.48506142     1.55582649    -0.64132002
O      2.32867107     0.95082114    -0.05843672
H     -0.88966591     2.03174267    -0.16184922
H      0.59549754     3.81245958     0.69534630
H      2.36204960     3.44890863     0.97009949
H      0.86136625     3.38059613    -1.77681010
H      2.86516554     2.19293930    -2.64481062
H      3.66409125     3.46745147    -1.71194135
H      4.07756792     0.76446709    -1.10710102
H      4.09901592     2.02016098     0.14222125
      16
Molecule      16142 -1607.63094137   O=CC12CC1COC2
O     -0.17007875     0.04302248     0.14185922
C     -0.01643669     1.22588193    -0.05044002
C      1.28884504     1.90735816    -0.05225441
C      1.36741640     3.39106059     0.28107833
C      1.62848472     2.95703871    -1.11879017
C      3.07365416     2.66080589    -1.48779399
O      3.60946103     1.92898507    -0.39345746
C      2.57006147     1.11606010     0.14943990
H     -0.88581253     1.89661662    -0.24560803
H      0.42951064     3.89707685     0.48501777
H      2.20477244     3.70210057     0.89709632
H      0.92007371     3.19712844    -1.90331171
H      3.10673955     2.07689891    -2.42161258
H      3.69076635     3.55595222    -1.61636731
H      2.81809315     0.92725557     1.19764348
H      2.48877948     0.15037421    -0.36945232
      16
Molecule      16143 -1605.55388503   O=CC12CC1OCC2
O     -0.28385046     0.10868257     0.29130671
C     -0.06296686     1.28280119     0.10958712
C      1.27789911     1.87165031    -0.03922296
C      1.47953902     3.37137396     0.20063793
C      1.57061486     2.84892433    -1.19012836
O      2.80529981     2.54739261    -1.75569439
C      3.54628861     1.74324910    -0.83029309
C      2.51115281     0.98930057     0.03276596
H     -0.89724278     2.01892813     0.02886702
H      0.59068954     3.94113966     0.45475007
H      2.37704524     3.68139232     0.72413396
H      0.82850728     3.11461618    -1.93403512
H      4.19449395     1.08491571    -1.41340773
H      4.18615710     2.38373347    -0.20869981
H      2.87404259     0.83219707     1.05220672
H      2.25996794     0.01152183    -0.38668058
      14
Molecule      16144 -1411.52356465   O=CC12CC1OCO2
O     -0.30024657     0.06133852     0.13034941
C     -0.08340525     1.23934065     0.01547578
C      1.25188937     1.85425196    -0.11798426
C      1.49604114     3.31425134     0.28276112
C      1.57915934     2.91701264    -1.15911295
O      2.81105494     2.55028438    -1.70398333
C      3.39385212     1.61115087    -0.81305097
O      2.34504664     0.98832750    -0.09209267
H     -0.90422935     1.99372939    -0.00051500
H      0.61996777     3.88294910     0.57812432
H      2.39608541     3.53969604     0.84259199
H      0.88105122     3.28102285    -1.90213182
H      3.93781734     0.85790292    -1.38990746
H      4.07933112     2.12240196    -0.11910113
      17
Molecule      16145 -1674.65460025   O=CC12CCCC1N2
O     -0.47989790     0.67149042     0.71612893
C      0.21830545     0.98244950    -0.21826242
C      1.38492197     1.89412893    -0.11951581
C      1.89014405     2.35347891     1.23761593
C      2.76029938     3.59613093     0.93788583
C      2.16826845     4.20475512    -0.35468787
C      1.56995076     3.02421983    -1.10492155
N      2.34050832     1.79797903    -1.24570461
H      0.03198242     0.60705508    -1.24829095
H      1.02143762     2.60582316     1.85417127
H      2.43937620     1.57073095     1.77049336
H      2.76865487     4.30832338     1.76601335
H      3.80305079     3.30288800     0.77701130
H      1.36389064     4.91256036    -0.12250690
H      2.91210809     4.74741062    -0.94813362
H      0.85899867     3.21015040    -1.90525911
H      3.29606646     1.90597754    -0.91356650
      16
Molecule      16146 -1612.13143928   O=CC12CCCC1O2
O     -0.63868207     0.77451055     0.55572032
C      0.33261978     0.88000391    -0.15124614
C      1.39037987     1.90528668     0.03879073
C      1.47394487     2.77575615     1.27449660
C      2.48894452     3.87767111     0.88597357
C      2.37092382     4.02689014    -0.64976046
C      1.94200845     2.65112315    -1.12271915
O      2.66697362     1.57211481    -0.54655367
H      0.51667077     0.20787093    -1.01812584
H      0.47596589     3.18136112     1.47167299
H      1.77710886     2.21387731     2.16209285
H      2.30683459     4.81753969     1.41145600
H      3.49822049     3.54833894     1.14155291
H      1.59121682     4.74603007    -0.92857560
H      3.30366354     4.35590850    -1.11797357
H      1.59421616     2.48772013    -2.14064800
      17
Molecule      16147 -1669.92882644   O=CC12CN1CCC2
O     -0.27905822     0.13049791     0.20126260
C     -0.04910901     1.28494183    -0.06313253
C      1.30605847     1.89184515    -0.03393465
C      1.44840053     3.33658574     0.34433600
N      1.55746312     2.95518483    -1.05381016
C      2.94469494     2.74650969    -1.52297774
C      3.66954549     1.83001765    -0.50992535
C      2.52897914     1.00416514     0.12321234
H     -0.85500658     1.99260677    -0.35872480
H      0.56429287     3.91941880     0.58934358
H      2.34019494     3.61174603     0.90297372
H      2.87641978     2.26594033    -2.50425557
H      3.43690807     3.71404618    -1.66021602
H      4.42415723     1.20383837    -0.99134607
H      4.18860429     2.42082638     0.25035125
H      2.72605406     0.73764983     1.16479596
H      2.35228679     0.07010980    -0.41866301
      15
Molecule      16148 -1483.34265088   O=CC12COCC1N2
O     -0.47876492     0.69291730     0.73197599
C      0.21506954     0.98169747    -0.21257925
C      1.37574126     1.90019691    -0.13204489
C      1.88467057     2.40737690     1.20723321
O      2.72382939     3.51656625     0.88713064
C      2.17376696     4.15947545    -0.25615271
C      1.57790897     3.03928073    -1.09435471
N      2.35681798     1.82162891    -1.23315009
H      0.03432225     0.57590275    -1.23103535
H      1.03160125     2.69855034     1.83581389
H      2.49220330     1.68278516     1.75703598
H      1.38420025     4.87822636     0.01575192
H      2.98406535     4.70342262    -0.75244747
H      0.88320795     3.26995213    -1.89578480
H      3.29382436     1.95514381    -0.85347015
      14
Molecule      16149 -1417.36818784   O=CC12COCC1O2
O     -0.68659079     0.86925002     0.50778444
C      0.31813275     0.90873667    -0.15704520
C      1.40035234     1.90690947     0.04185169
C      1.46388459     2.82927358     1.24065689
O      2.38073876     3.85800256     0.87998672
C      2.41357586     3.99510546    -0.53203957
C      2.01749144     2.64090993    -1.08604440
O      2.69286033     1.55094412    -0.48103762
H      0.52314857     0.19127340    -0.98076671
H      0.45581920     3.21735271     1.44571355
H      1.84483376     2.34314436     2.14308853
H      1.69936227     4.75245538    -0.89496867
H      3.42491807     4.30122223    -0.81802121
H      1.71798803     2.51750228    -2.12387165
      20
Molecule      16150 -1968.02531716   CCC12CC1C=CC2
C     -0.29491977     1.49222081    -0.06724249
C      0.14036589     0.02542015     0.04905131
C      0.84062283    -0.49243469    -1.18919449
C      0.01358169    -1.00787648    -2.34153304
C      0.87630500    -1.97370920    -1.54622404
C      2.23225153    -2.22017779    -2.11369327
C      2.96139429    -1.10231614    -2.14914740
C      2.22433588     0.07409368    -1.54370986
H      0.56505002     2.15084080    -0.22836703
H     -0.98107690     1.63155870    -0.90922447
H     -0.80330209     1.82722750     0.84232005
H      0.80470334    -0.09014244     0.91634568
H     -0.73864615    -0.59874481     0.25311632
H     -1.06062426    -1.05572561    -2.18751957
H      0.31510603    -0.78619424    -3.36070065
H      0.38909287    -2.72522091    -0.93321608
H      2.54894133    -3.19017391    -2.48053758
H      3.95663011    -1.01218982    -2.56974843
H      2.16483658     0.92467158    -2.23490485
H      2.73930182     0.44683450    -0.64580813
      17
Molecule      16151 -1673.25462662   CCC12CC1N=CO2
C      0.00017105     1.52760970     0.23640335
C     -0.01654722     0.04398806    -0.15296771
C     -1.38584744    -0.56967369    -0.08040126
C     -2.03789957    -1.06587582     1.18038036
C     -1.78892063    -2.03229552     0.03499381
N     -2.89073612    -2.22196685    -0.88289370
C     -3.10236876    -1.07768577    -1.39661235
O     -2.30229035    -0.03809327    -1.04604829
H      1.01227452     1.93737984     0.17008138
H     -0.64632596     2.10913938    -0.42688311
H     -0.35698393     1.66855673     1.26157706
H      0.37456082    -0.08200100    -1.16981809
H      0.64357424    -0.52684567     0.51044459
H     -1.38842938    -1.16154066     2.04401030
H     -3.06290786    -0.78490085     1.39819853
H     -1.10217425    -2.86173657     0.15551609
H     -3.87530267    -0.83409681    -2.11526143
      19
Molecule      16152 -1845.59884727   CCC12CC=CC1N2
C      0.26834452     1.47848825     0.23816665
C     -0.16168331     0.04643613    -0.10386793
C      0.51267901    -0.48524754    -1.34779369
C      0.16775784     0.12231074    -2.71580826
C      0.37914391    -1.01944441    -3.68800442
C      0.70110647    -2.15285940    -3.05750315
C      0.82876337    -1.93064151    -1.58744921
N      1.88675402    -0.97727637    -1.16223050
H      1.35302448     1.52712629     0.37531413
H     -0.00369975     2.18150353    -0.55670649
H     -0.20702233     1.82335882     1.16141226
H      0.08424190    -0.61642734     0.73237130
H     -1.25044576     0.00282084    -0.23834640
H     -0.87267619     0.47548788    -2.73553744
H      0.78980500     0.99524888    -2.95368964
H      0.29705808    -0.89497426    -4.76188979
H      0.88738499    -3.11108291    -3.52847411
H      0.61076230    -2.72136977    -0.87629592
H      2.46735945    -0.74802961    -1.96741027
      18
Molecule      16153 -1782.47390472   CCC12CC=CC1O2
C      0.01114941     1.47981109    -0.33647050
C      0.00558376     0.03234117     0.17354252
C     -1.38448621    -0.54533965     0.26457106
C     -2.39772109    -0.01817250     1.28836175
C     -3.31408755    -1.20196148     1.52077536
C     -2.93655170    -2.27700125     0.82424874
C     -1.74380043    -1.95051333    -0.01152165
O     -1.99704698    -0.90413323    -0.98327340
H      1.03322559     1.85851769    -0.42907789
H     -0.46553906     1.54030180    -1.31937590
H     -0.53046248     2.14673309     0.34254223
H      0.59820890    -0.59678783    -0.49931032
H      0.47940181    -0.01989987     1.16209731
H     -1.90156134     0.30117167     2.21467157
H     -2.94192538     0.85222436     0.90325385
H     -4.18759150    -1.14140388     2.16040216
H     -3.42607855    -3.24287342     0.82067376
H     -1.02748840    -2.70330343    -0.32851140
      18
Molecule      16154 -1774.18073958   COC12CC1C=CC2
C     -0.28468399     1.29927740    -0.09290079
O      0.23550263    -0.00504449     0.08549018
C      0.80478006    -0.53911029    -1.06571727
C     -0.10451478    -1.10332842    -2.12704670
C      0.76247440    -2.03400525    -1.28001666
C      2.08903165    -2.38522824    -1.86302161
C      2.86520559    -1.30745342    -2.00589900
C      2.19715096    -0.05150902    -1.48668205
H      0.50253411     2.02502962    -0.34315121
H     -1.04585223     1.32559564    -0.88567431
H     -0.74365628     1.59255001     0.85419980
H     -1.16355313    -1.09270667    -1.89068478
H      0.14145271    -0.98218504    -3.17740381
H      0.26558884    -2.68845879    -0.57315684
H      2.35511609    -3.39502733    -2.15384179
H      3.85649103    -1.29901039    -2.44438859
H      2.16243869     0.74382226    -2.24137767
H      2.72619029     0.35873963    -0.61536959
      18
Molecule      16155 -1778.93914388   OCC12CC1C=CC2
O     -0.04958963     1.34312387     0.43093554
C     -0.01125477    -0.00421441    -0.02973431
C     -1.41620551    -0.53245168    -0.05645677
C     -2.00259289    -1.11560583     1.20366079
C     -1.71114216    -2.02586431     0.02498496
C     -2.85984755    -2.25052501    -0.90016963
C     -3.26417615    -1.11339275    -1.47127885
C     -2.40097266     0.06418004    -1.06926266
H      0.83285603     1.71487707     0.33934876
H      0.42451602    -0.05711576    -1.04110914
H      0.61049717    -0.63229746     0.62893975
H     -1.34208775    -1.17734779     2.06304791
H     -3.04244454    -0.91804545     1.44343059
H     -0.92356120    -2.76702776     0.11669052
H     -3.31681479    -3.22368982    -1.04007550
H     -4.11697553    -1.01184198    -2.13318470
H     -2.98600714     0.88715044    -0.64191051
H     -1.86965537     0.48709641    -1.93381084
      15
Molecule      16156 -1483.91054695   OCC12CC1N=CO2
O      0.05979674     1.40269281     0.40144991
C      0.01312657     0.08578021    -0.12157529
C     -1.35446171    -0.52538940    -0.05344826
C     -1.99024303    -1.07367641     1.18942523
C     -1.76618889    -1.99081924     0.00169866
N     -2.87891078    -2.12425893    -0.91274354
C     -3.08709144    -0.95849346    -1.37439297
O     -2.27035423     0.05872649    -0.98796111
H     -0.54154602     1.94051075    -0.12475012
H      0.37048019     0.05350465    -1.16208398
H      0.70012084    -0.51149812     0.48594335
H     -1.32748067    -1.20391676     2.03790415
H     -3.00878896    -0.79144689     1.43353071
H     -1.08502759    -2.83036557     0.07164505
H     -3.86665439    -0.67649022    -2.07126668
      17
Molecule      16157 -1657.93398294   OCC12CC=CC1N2
O      0.08547930     1.29702498    -0.47202440
C      0.05141211     0.03034905     0.16810411
C     -1.35522393    -0.50614776     0.24377817
C     -2.36480404     0.10911438     1.21779384
C     -3.32549643    -1.02645123     1.50211198
C     -2.94654284    -2.16050410     0.90490258
C     -1.72565839    -1.94599289     0.07134878
N     -1.87072391    -0.98458862    -1.05271065
H     -0.29387156     1.15840271    -1.34798830
H      0.69049671    -0.69799148    -0.35239272
H      0.46084347     0.18349273     1.17246348
H     -1.86416547     0.44936986     2.13431725
H     -2.86213160     0.99282080     0.79907559
H     -4.21836952    -0.89940077     2.10375706
H     -3.45660157    -3.11447527     0.96740128
H     -1.00686684    -2.74219078    -0.09431074
H     -2.85608068    -0.74807043    -1.15676638
      16
Molecule      16158 -1594.07736435   OCC12CC=CC1O2
O      0.05674905     1.34694864    -0.36275294
C      0.06275947     0.01254133     0.12191043
C     -1.33393588    -0.52999361     0.24990750
C     -2.32296417     0.04243687     1.26640744
C     -3.28083676    -1.10717096     1.50203655
C     -2.94143572    -2.19947715     0.81244931
C     -1.73681872    -1.92212407    -0.02590553
O     -1.95340507    -0.87374231    -1.00408915
H     -0.38419879     1.32680158    -1.21980574
H      0.65028908    -0.65165890    -0.52892810
H      0.55035067     0.04726886     1.10204125
H     -1.81253397     0.34694040     2.18927059
H     -2.82804304     0.93336955     0.87749752
H     -4.15215340    -1.01359453     2.14053480
H     -3.46397897    -3.14763827     0.81231844
H     -1.04841814    -2.70184620    -0.33910788
      20
Molecule      16159 -1967.98954912   CCC12CC1CC=C2
C      0.10592018     1.49907272     0.32327406
C      0.00378454     0.04826700    -0.16581436
C     -1.40753727    -0.50119074    -0.13443129
C     -1.99822719    -1.02283442     1.16513580
C     -1.74486379    -1.97894619     0.02576673
C     -2.90368411    -2.30911262    -0.91379149
C     -3.26831683    -0.96166012    -1.50312867
C     -2.44065747     0.00286425    -1.09569828
H      1.14184802     1.85153041     0.29859007
H     -0.48764083     2.17564046    -0.30060176
H     -0.25929889     1.59198684     1.35126574
H      0.40116791    -0.02383325    -1.18682733
H      0.64459841    -0.58792915     0.45727707
H     -1.33218535    -1.09890317     2.02000587
H     -3.02062590    -0.75417839     1.41209444
H     -0.95184453    -2.70774852     0.15208225
H     -2.60089241    -3.01876382    -1.69605566
H     -3.74934617    -2.77421265    -0.38994780
H     -4.12079616    -0.82210248    -2.15862752
H     -2.50239498     1.04488680    -1.39050516
      17
Molecule      16160 -1672.37987842   CCC12CC1OC=N2
C      0.00445556     1.52776243     0.21705141
C     -0.00359567     0.03223442    -0.11930281
C     -1.39141951    -0.55891855    -0.09113724
C     -2.06242019    -0.98828901     1.20294481
C     -1.77140061    -2.01340966     0.14401965
O     -2.82461546    -2.28708488    -0.77161652
C     -3.04902415    -1.10385428    -1.40206104
N     -2.31614053    -0.10513181    -1.11824337
H      1.01811429     1.93608181     0.16420979
H     -0.62668653     2.08016120    -0.48418302
H     -0.38034762     1.70585818     1.22664795
H      0.42772557    -0.12716581    -1.11497147
H      0.62846311    -0.51704676     0.58907216
H     -1.43102373    -1.03298921     2.08433522
H     -3.09108555    -0.69409773     1.38293821
H     -1.11205178    -2.85856357     0.29421166
H     -3.85942126    -1.11956825    -2.12053343
      19
Molecule      16161 -1843.27706223   CCC12NC1CC=C2
C     -0.39229350     1.47194842    -0.07851857
C      0.15740642     0.05069661     0.10822073
C      0.88293927    -0.47362110    -1.10828251
N      0.09969827    -0.90943795    -2.30777044
C      0.89700895    -1.89859108    -1.54537136
C      2.25389175    -2.20675464    -2.16841010
C      2.96334214    -0.86814854    -2.10557227
C      2.22184357     0.06922254    -1.51313819
H      0.41174151     2.18746115    -0.27857877
H     -1.08947711     1.51663064    -0.92129528
H     -0.92142382     1.80874403     0.81803384
H      0.83764409     0.02953499     0.96932356
H     -0.66731382    -0.63193165     0.35139228
H     -0.87560528    -1.01661262    -2.02737016
H      0.36924129    -2.66703070    -0.98936791
H      2.79178718    -2.98086872    -1.60504386
H      2.15455281    -2.57041357    -3.19834765
H      3.94842428    -0.71258384    -2.53131144
H      2.51409665     1.10118405    -1.35786406
      18
Molecule      16162 -1782.66780515   CCC12OC1CC=C2
C     -0.34934187     1.48614990    -0.12433728
C      0.12015154     0.04290877     0.10299247
C      0.89991371    -0.50392695    -1.06433299
O      0.12118167    -0.80370615    -2.25634173
C      0.80977427    -1.87491607    -1.60457729
C      2.14598888    -2.23964155    -2.23962123
C      2.95594314    -0.96907233    -2.07020810
C      2.28138126    -0.02653120    -1.40838081
H      0.49637086     2.16912718    -0.25632882
H     -0.97297358     1.54728880    -1.02081508
H     -0.93580612     1.84466970     0.72664849
H      0.74467852    -0.01342902     1.00364299
H     -0.74804951    -0.60242325     0.27441287
H      0.17229000    -2.64147415    -1.17032341
H      2.61005265    -3.09375888    -1.72958159
H      2.03114425    -2.52090670    -3.29353963
H      3.95290483    -0.85693386    -2.48154843
H      2.64805098     0.96252405    -1.16231363
      18
Molecule      16163 -1773.85066960   COC12CC1CC=C2
C      0.08698893     1.30528931     0.32396275
O     -0.02034930     0.03095494    -0.28166149
C     -1.28624009    -0.53574684    -0.17675221
C     -1.75437678    -1.10315903     1.14813671
C     -1.45243235    -2.02968114    -0.01472514
C     -2.60452446    -2.46860772    -0.91549980
C     -3.10697829    -1.16602165    -1.50698810
C     -2.37293957    -0.12098858    -1.12079580
H      1.12743055     1.62166308     0.21873382
H     -0.55791118     2.05045074    -0.16396345
H     -0.17335927     1.26912021     1.39116972
H     -1.02691303    -1.11680310     1.95365424
H     -2.78283643    -0.94205214     1.45620730
H     -0.57285563    -2.65532620     0.07379470
H     -2.27000407    -3.16116375    -1.69925172
H     -3.39009521    -2.99308728    -0.35595271
H     -3.98298642    -1.11656512    -2.14411762
H     -2.53252885     0.91006976    -1.41433267
      18
Molecule      16164 -1778.91529852   OCC12CC1CC=C2
O      0.00649141     1.35906143     0.37747211
C      0.03016158     0.01424590    -0.09171679
C     -1.37811852    -0.50920524    -0.08418537
C     -1.97809341    -1.07408786     1.18925055
C     -1.73093005    -1.98800117     0.01627609
C     -2.88468837    -2.25787805    -0.95098556
C     -3.22400157    -0.88111764    -1.48729042
C     -2.38756120     0.05432835    -1.03326972
H      0.88192583     1.73553775     0.24674251
H      0.44149043    -0.03476924    -1.11272044
H      0.66315741    -0.62015262     0.54973281
H     -1.31660109    -1.18440324     2.04314874
H     -2.99670900    -0.79499666     1.43820852
H     -0.94999578    -2.73363527     0.11673886
H     -2.58301894    -2.93907069    -1.75853565
H     -3.74156954    -2.73255987    -0.45505251
H     -4.06851673    -0.70368629    -2.14393349
H     -2.41845173     1.11077829    -1.27209364
      15
Molecule      16165 -1483.99588824   OCC12CC1OC=N2
O      0.01680307     1.45530147     0.24943054
C      0.03937781     0.07984514    -0.08191496
C     -1.34379928    -0.51592447    -0.04660594
C     -1.99847196    -1.01264593     1.22617465
C     -1.74903643    -1.97320700     0.09897833
O     -2.82279054    -2.15618355    -0.81910244
C     -3.02737677    -0.93188252    -1.36801919
N     -2.26535692     0.02852909    -1.03017324
H     -0.64520786     1.86007020    -0.32385168
H      0.47940162    -0.08444306    -1.07838466
H      0.68340964    -0.41344992     0.65347339
H     -1.35030846    -1.12054843     2.08939988
H     -3.01661218    -0.70789342     1.44394286
H     -1.10987596    -2.84292393     0.17804809
H     -3.84702837    -0.88134714    -2.07418373
      17
Molecule      16166 -1652.05421921   OCC12CN1CC=C2
O      0.04498599     1.34548453     0.31041645
C     -0.00004626    -0.01965817    -0.08807046
C     -1.43507403    -0.46927287     0.00418016
C     -1.99032034    -1.08616632     1.24290028
N     -1.71393621    -1.92477184     0.06862021
C     -2.89044898    -2.16863304    -0.79914551
C     -3.29450923    -0.81302996    -1.33888239
C     -2.46182834     0.13005292    -0.90038079
H      0.93454356     1.67348596     0.15044767
H      0.35736113    -0.14434054    -1.12235871
H      0.62012061    -0.65736892     0.55846222
H     -1.34143829    -1.28202207     2.09319183
H     -3.02481052    -0.85997881     1.49160553
H     -2.60799138    -2.86271110    -1.60231290
H     -3.68890699    -2.65827602    -0.22675748
H     -4.15824454    -0.65992084    -1.97565150
H     -2.48948092     1.18717659    -1.12963282
      17
Molecule      16167 -1654.56362958   OCC12NC1CC=C2
O      0.64055447     0.01101289     0.82985853
C     -0.10557777     0.31983671    -0.34278726
C     -1.48097219    -0.31317919    -0.33159076
N     -2.20803161    -0.48599075     0.95787721
C     -1.77208800    -1.67668909     0.18453929
C     -2.86824328    -2.29396277    -0.67724775
C     -3.19300270    -1.18307031    -1.65753642
C     -2.41915791    -0.11018701    -1.48067178
H      0.56387416     0.74974503     1.43889822
H     -0.19684548     1.40773469    -0.47559213
H      0.46315493    -0.06026779    -1.20042917
H     -1.51588495    -0.37189660     1.69986112
H     -0.98905956    -2.29474587     0.60925792
H     -2.51906887    -3.19992562    -1.19002117
H     -3.74262276    -2.58102990    -0.08054339
H     -3.99336801    -1.26419242    -2.38478008
H     -2.46903145     0.80983710    -2.05224508
      16
Molecule      16168 -1594.37731388   OCC12OC1CC=C2
O      0.08062760     1.36126427     0.32056447
C      0.09416323     0.00946737    -0.11121792
C     -1.30001045    -0.53638302    -0.23631611
O     -1.94085726    -0.83144475     1.04271521
C     -1.73683779    -1.90049845     0.11433791
C     -2.96056828    -2.23916302    -0.73055144
C     -3.20239088    -0.95899644    -1.50731584
C     -2.27830427    -0.03077634    -1.25011095
H     -0.39113655     1.37776170     1.16118806
H      0.59245860     0.00652612    -1.08650271
H      0.67376989    -0.62944099     0.57111462
H     -1.05576846    -2.68037996     0.44599573
H     -2.76101653    -3.09119659    -1.39309361
H     -3.81834644    -2.51536456    -0.10558088
H     -4.05722057    -0.83208559    -2.16200510
H     -2.22430639     0.96494907    -1.67076026
      22
Molecule      16169 -2101.89630475   CCC12CC1CCC2
C      0.05296630     1.52628759     0.37342591
C      0.02264633     0.03900614    -0.00305035
C     -1.37566088    -0.51716136    -0.17040753
C     -2.13723556    -0.98946460     1.04927910
C     -1.69112788    -1.98944315     0.00621065
C     -2.70389409    -2.40686971    -1.04944466
C     -3.33252089    -1.07858275    -1.53186999
C     -2.22879006    -0.01430633    -1.33487000
H      1.08035619     1.87900980     0.50823855
H     -0.41034168     2.14420538    -0.40271404
H     -0.49076721     1.70499375     1.30712764
H      0.58578054    -0.11109831    -0.93491416
H      0.54781518    -0.53914473     0.76770350
H     -1.59767690    -0.99047363     1.99123578
H     -3.19358324    -0.76122376     1.15309608
H     -0.90871956    -2.69047564     0.27967193
H     -2.17999084    -2.90564852    -1.87423207
H     -3.45723123    -3.10971813    -0.67633228
H     -3.68165072    -1.13165582    -2.56651342
H     -4.20695137    -0.83170311    -0.92166910
H     -2.64675007     0.98478366    -1.16917080
H     -1.59514432     0.04987608    -2.22982902
      20
Molecule      16170 -1911.89334014   CCC12CC1CCO2
C     -0.24881657     1.49414459    -0.02395550
C     -0.00373903    -0.01735427     0.05913464
C      0.80317150    -0.54485774    -1.09729822
C      0.18214301    -0.89565016    -2.43052116
C      0.84265032    -1.96928108    -1.57588918
C      2.30531515    -2.27289933    -1.85305275
C      2.94192661    -0.86527404    -1.90238769
O      2.11125481    -0.01113747    -1.11978478
H      0.70051904     2.03525086    -0.05579307
H     -0.81149428     1.75113447    -0.92754671
H     -0.81738327     1.84819124     0.84133651
H      0.52479924    -0.25680562     0.99025040
H     -0.95945079    -0.55325484     0.08824312
H     -0.90163136    -0.90985446    -2.48294562
H      0.66477354    -0.57557442    -3.34821267
H      0.22327512    -2.73752142    -1.12670874
H      2.71877272    -2.86282220    -1.02799549
H      2.47961809    -2.82670674    -2.78084307
H      3.95241076    -0.82741059    -1.48568031
H      2.99322028    -0.49953430    -2.93765325
      20
Molecule      16171 -1912.17320936   CCC12CC1COC2
C     -0.28430778     1.49491141    -0.04332972
C      0.16915699     0.03144764     0.05018389
C      0.80877098    -0.48185232    -1.21987800
C     -0.02818868    -1.01051364    -2.36131820
C      0.87435373    -1.94654883    -1.59457957
C      2.25292492    -2.16514852    -2.18686000
O      2.71678278    -0.86846195    -2.55553688
C      2.16224855     0.07546309    -1.64546500
H      0.56152941     2.16561793    -0.22780347
H     -0.99969608     1.63163421    -0.86084410
H     -0.76560213     1.81795904     0.88488487
H      0.87688182    -0.07887228     0.88339690
H     -0.69306922    -0.60030573     0.29574539
H     -1.09583216    -1.10084616    -2.18995363
H      0.24967269    -0.74989614    -3.37819366
H      0.44582646    -2.71306056    -0.95866509
H      2.91834686    -2.63121433    -1.44110084
H      2.26700793    -2.78139866    -3.09237960
H      2.11475921     1.03588472    -2.16965190
H      2.80440264     0.19950055    -0.75580437
      20
Molecule      16172 -1909.26595799   CCC12CC1OCC2
C     -0.37242945     1.55611878    -0.17087943
C      0.00407359     0.08280363     0.03326457
C      0.84851152    -0.48617371    -1.08553185
C      0.18547370    -1.00889724    -2.35614237
C      0.90654593    -1.94963780    -1.42078278
O      2.21558501    -2.34648974    -1.73476130
C      2.97083692    -1.16760474    -2.01290101
C      2.29024059    -0.01051928    -1.24906517
H      0.51746127     2.19304177    -0.20989713
H     -0.91999811     1.69407781    -1.10911467
H     -1.00461335     1.91870340     0.64559896
H      0.54290702    -0.02915500     0.98421590
H     -0.91193853    -0.51363545     0.12847000
H     -0.89930113    -1.05213291    -2.35872424
H      0.62177569    -0.78957109    -3.32501480
H      0.36910381    -2.71732202    -0.87546265
H      4.00338970    -1.34855480    -1.70155788
H      2.97720468    -0.96947082    -3.09390854
H      2.39125238     0.93816979    -1.78496085
H      2.73495534     0.11828724    -0.25516925
      18
Molecule      16173 -1720.81231426   CCC12CC1OCO2
C     -0.24782334     1.54268759    -0.09892930
C     -0.01100818     0.03586177     0.06016208
C      0.79414679    -0.55251862    -1.06486823
C      0.19805692    -0.97259515    -2.40199858
C      0.87285124    -1.98180342    -1.48726474
O      2.22903651    -2.27861040    -1.71232057
C      2.89654210    -1.03193817    -1.79763993
O      2.12741593    -0.07591963    -1.09542133
H      0.70375358     2.07931619    -0.14308130
H     -0.79827803     1.75866870    -1.02040667
H     -0.82534906     1.93858889     0.74163425
H      0.51328124    -0.16338643     1.00253888
H     -0.97007392    -0.49240751     0.11055238
H     -0.88495267    -1.01943988    -2.45647908
H      0.68185444    -0.68365505    -3.32834045
H      0.33689201    -2.80569419    -1.03283675
H      3.88518298    -1.11679033    -1.33480554
H      3.00545143    -0.73279011    -2.85336892
      20
Molecule      16174 -1919.67445756   CCC12CCCC1O2
C      0.29853873     1.47187096     0.23815063
C     -0.16926740     0.05301803    -0.11277410
C      0.47878847    -0.48681973    -1.36348717
C      0.17676189     0.10572056    -2.73478540
C      0.85003517    -0.86658119    -3.73255242
C      0.86002170    -2.24353156    -3.02432890
C      0.89457316    -1.88492539    -1.55271879
O      1.86449462    -0.87302401    -1.23381294
H      1.38530951     1.49588211     0.36202656
H      0.03257679     2.18917594    -0.54487116
H     -0.15866368     1.81412237     1.17119344
H      0.06100951    -0.62325301     0.71761190
H     -1.25923510     0.03947808    -0.24325104
H     -0.91196905     0.12979028    -2.87261264
H      0.54163031     1.13149928    -2.84488789
H      0.33972885    -0.89530294    -4.69825486
H      1.87784120    -0.54567463    -3.91324197
H     -0.05687804    -2.81095976    -3.22901915
H      1.70579106    -2.86731393    -3.33017154
H      0.74916367    -2.64482603    -0.78753116
      19
Molecule      16175 -1790.27133739   CCC12COCC1N2
C      0.25322009     1.48126272     0.24065697
C     -0.17843012     0.05630549    -0.12982030
C      0.54153318    -0.47810095    -1.34413021
C      0.26662579     0.11370413    -2.72248021
O      0.83925092    -0.79684132    -3.65741989
C      0.74726649    -2.10761533    -3.10209505
C      0.86346465    -1.90706491    -1.60382236
N      1.91216073    -0.98127254    -1.15131862
H      1.33243100     1.51818461     0.41761610
H      0.01669899     2.19618662    -0.55479299
H     -0.25237364     1.82031451     1.14965669
H      0.02194924    -0.61464150     0.71177148
H     -1.26100588     0.02647007    -0.31056967
H     -0.82141712     0.21552883    -2.87245640
H      0.73056273     1.09050107    -2.89612985
H     -0.21608859    -2.58518600    -3.34570075
H      1.55129144    -2.70604815    -3.54400924
H      0.59990560    -2.71430846    -0.92764903
H      2.49771235    -0.71800106    -1.94340033
      18
Molecule      16176 -1726.33377008   CCC12COCC1O2
C      0.25780907     1.47821606     0.21923614
C     -0.17034363     0.04507575    -0.12611548
C      0.52464936    -0.49005722    -1.35098503
C      0.25056161     0.07224986    -2.73736608
O      0.81262927    -0.85207161    -3.66106698
C      0.91489611    -2.13569324    -3.05445961
C      0.95388922    -1.87617784    -1.56671049
O      1.90631097    -0.86872057    -1.20517837
H      1.34021427     1.52871321     0.36926586
H     -0.00531359     2.18108345    -0.57793914
H     -0.23023710     1.81920457     1.13666980
H      0.05368193    -0.61881287     0.71536254
H     -1.25523308     0.00451453    -0.28588922
H     -0.83815179     0.17773410    -2.87977358
H      0.72013645     1.04502498    -2.91556877
H      0.04855996    -2.77443962    -3.29538164
H      1.82002409    -2.61612120    -3.44037704
H      0.79359999    -2.67664586    -0.84892560
      20
Molecule      16177 -1908.52800686   COC12CC1CCC2
C     -0.38603140     1.32633692    -0.16259188
O      0.05782008     0.00120555     0.05705319
C      0.79879231    -0.52652172    -0.99699833
C      0.06865440    -1.04422980    -2.21424502
C      0.74792342    -2.00733610    -1.25294184
C      2.15114387    -2.48413166    -1.59382457
C      2.91847611    -1.19470831    -1.97780218
C      2.23993510    -0.06038352    -1.17723537
H      0.45079145     2.03533231    -0.23836541
H     -0.98995219     1.40369463    -1.07816996
H     -1.00227360     1.60326725     0.69620150
H     -1.01428037    -1.01588284    -2.16216623
H      0.47484391    -0.88942313    -3.20927911
H      0.10449644    -2.63252174    -0.64448325
H      2.59815015    -2.94691629    -0.70572783
H      2.17551067    -3.23175291    -2.39402840
H      3.98890791    -1.26834257    -1.76922603
H      2.82260138    -1.00465367    -3.05149280
H      2.33499774     0.91044386    -1.67519908
H      2.68359234     0.03657643    -0.17877402
      18
Molecule      16178 -1717.44823600   COC12CC1COC2
C     -0.31374710     1.31277830    -0.09155249
O      0.19862616     0.00378252     0.09124496
C      0.79128255    -0.52852712    -1.04365728
C     -0.04545318    -1.07231528    -2.17432296
C      0.75984717    -2.00926002    -1.29366351
C      2.14707386    -2.37030781    -1.78396025
O      2.73337327    -1.13828514    -2.21030297
C      2.20634343    -0.08942624    -1.40767449
H      0.48148707     2.04066979    -0.30589142
H     -1.04733422     1.34695990    -0.90883613
H     -0.80403686     1.59448730     0.84297811
H     -1.11836001    -1.07947574    -2.01750492
H      0.27586440    -0.90702503    -3.19827579
H      0.23852849    -2.66871835    -0.61086486
H      2.73054278    -2.82787526    -0.96886940
H      2.16499064    -3.04715526    -2.64444566
H      2.26947207     0.82999218    -1.99896888
H      2.77858510     0.04926134    -0.47548694
      18
Molecule      16179 -1715.06118998   COC12CC1OCC2
C     -0.38297753     1.36875051    -0.22802645
O      0.08007429     0.06305280     0.06702432
C      0.79962616    -0.52072807    -0.96653739
C      0.06497945    -1.11418571    -2.15912808
C      0.78191217    -2.00131367    -1.15470387
O      2.06264767    -2.48203841    -1.45671576
C      2.86832400    -1.36361545    -1.84100770
C      2.25425742    -0.11317972    -1.17687213
H      0.44664565     2.07594132    -0.36967271
H     -1.00835325     1.37980898    -1.13180680
H     -0.98097805     1.69485570     0.62592530
H     -1.01785977    -1.11836315    -2.09254444
H      0.46048302    -0.99586061    -3.16265970
H      0.21585578    -2.67132151    -0.51943762
H      3.89429857    -1.56487948    -1.52218669
H      2.86930558    -1.26217589    -2.93519756
H      2.39536692     0.77972775    -1.79283190
H      2.69183536     0.07456679    -0.19071785
      20
Molecule      16180 -1912.83899691   OCC12CC1CCC2
O     -0.06547119     1.37927979     0.48956413
C      0.02457424     0.00778626     0.11500509
C     -1.36480576    -0.51870560    -0.10106914
C     -2.15378566    -1.02814242     1.08283028
C     -1.69033029    -1.99520057     0.01953200
C     -2.67548919    -2.36064675    -1.08258856
C     -3.28155034    -1.00996191    -1.53104737
C     -2.17579335     0.03777707    -1.26771255
H      0.82648380     1.73731534     0.52605375
H      0.61070325    -0.10325533    -0.81291827
H      0.52985890    -0.58382335     0.89585876
H     -1.63619233    -1.05643727     2.03594731
H     -3.20898852    -0.78853689     1.16518368
H     -0.92091327    -2.71329935     0.28531077
H     -2.13090196    -2.83139159    -1.91040640
H     -3.44246561    -3.07222002    -0.75743961
H     -3.60436135    -1.02351407    -2.57543998
H     -4.16996757    -0.77900038    -0.93503282
H     -2.57848039     1.03527160    -1.06901308
H     -1.51637772     0.12712977    -2.14130261
      18
Molecule      16181 -1723.48362207   OCC12CC1CCO2
O      0.08926753     1.39643144     0.25482893
C      0.09224930    -0.00029875     0.01180559
C     -1.29792030    -0.55845443    -0.09298080
C     -2.12666836    -0.95475098     1.10179069
C     -1.70774570    -1.99402814     0.07094154
C     -2.67602867    -2.27262632    -1.06852680
C     -3.06053004    -0.85614983    -1.55274926
O     -1.97760693     0.00407878    -1.19738393
H     -0.47428429     1.78693888    -0.42256254
H      0.64398506    -0.24118880    -0.91105575
H      0.61806024    -0.46617113     0.85090849
H     -1.62152661    -0.98244983     2.06124344
H     -3.16586970    -0.64765782     1.15593352
H     -0.99857316    -2.76334263     0.35488006
H     -2.16028135    -2.83055705    -1.85715386
H     -3.55758957    -2.84893931    -0.77175018
H     -3.20456074    -0.78760605    -2.63443136
H     -3.98595740    -0.51648557    -1.06796153
      18
Molecule      16182 -1722.95651412   OCC12CC1COC2
O     -0.04444995     1.35204904     0.40037600
C     -0.02059611     0.00005463    -0.04474947
C     -1.42369475    -0.52756390    -0.00609384
C     -2.00121193    -1.13024327     1.25046855
C     -1.75152787    -2.00369821     0.04705238
C     -2.92928841    -2.19124268    -0.89252366
O     -3.50058593    -0.89646568    -1.05080657
C     -2.45353165     0.06587021    -0.95688759
H      0.83662953     1.72081803     0.28624592
H      0.37162402    -0.06481480    -1.07352436
H      0.62762520    -0.62054707     0.59437749
H     -1.33072500    -1.24222729     2.09556062
H     -3.02846366    -0.89363096     1.50920503
H     -0.97473185    -2.75966655     0.07531936
H     -2.58327464    -2.59861095    -1.85733404
H     -3.71622957    -2.84727607    -0.50534334
H     -2.89857803     1.00188691    -0.60833486
H     -1.98668079     0.24783369    -1.94026902
      18
Molecule      16183 -1721.07649575   OCC12CC1OCC2
O      0.06841999     1.42881121     0.35588564
C      0.07688739     0.04743579     0.01810067
C     -1.30675357    -0.51684017    -0.16217338
C     -2.07459969    -1.04908600     1.04791141
C     -1.63094284    -1.98046014    -0.05282209
O     -2.55438021    -2.36081961    -1.03587273
C     -3.16877155    -1.17381271    -1.54241115
C     -2.16330226    -0.02257466    -1.32272973
H     -0.47049520     1.52432167     1.14860983
H      0.63910684    -0.01739410    -0.92075132
H      0.62521304    -0.54295476     0.77022135
H     -1.53275747    -1.10967236     1.98730665
H     -3.12997748    -0.82331450     1.15713231
H     -0.89423181    -2.75305370     0.13563466
H     -3.41313296    -1.34657136    -2.59388930
H     -4.10875316    -0.97954853    -1.00749609
H     -2.66651282     0.92836443    -1.12872686
H     -1.52178416     0.11459768    -2.20033481
      16
Molecule      16184 -1531.91564884   OCC12CC1OCO2
O     -0.00587795     1.46639404     0.36608834
C      0.07334683     0.09609328     0.01290247
C     -1.27758789    -0.54316655    -0.11472259
C     -2.09993143    -1.05609803     1.05336183
C     -1.62574937    -1.99425574    -0.04261300
O     -2.49493012    -2.26180503    -1.11552007
C     -2.96113390    -1.00730106    -1.57590652
O     -1.99803148    -0.03036605    -1.22073431
H     -0.54685219     1.89576775    -0.30568917
H      0.62189101    -0.04345901    -0.93149853
H      0.63916829    -0.39778970     0.80871712
H     -1.58660821    -1.12788111     2.00659056
H     -3.15170212    -0.80370520     1.12668085
H     -0.93250735    -2.80529849     0.14131687
H     -3.06717051    -1.03641746    -2.66483710
H     -3.93152914    -0.76779633    -1.11196365
      19
Molecule      16185 -1792.65399084   OCC12CCCC1N2
O      0.09957995     1.27615465    -0.49491666
C      0.03459304     0.04716199     0.21338903
C     -1.37176895    -0.49641368     0.23639881
C     -2.43208881     0.16885545     1.10578124
C     -3.62430369    -0.81707260     1.10836891
C     -2.99632365    -2.21367670     0.87422298
C     -1.72463944    -1.93529026     0.08747927
N     -1.81594431    -1.02819041    -1.07104199
H     -0.24057336     1.08571982    -1.37732949
H      0.70891102    -0.70212733    -0.22706229
H      0.38341276     0.26100479     1.22966074
H     -2.02670271     0.29102693     2.11794841
H     -2.70365422     1.16768193     0.74991625
H     -4.20064444    -0.77148593     2.03541347
H     -4.32512293    -0.57380149     0.30299732
H     -2.72513893    -2.68518594     1.82674955
H     -3.67719687    -2.90077337     0.35994815
H     -0.97461116    -2.71631705    -0.00215275
H     -2.78387435    -0.78200127    -1.26338711
      18
Molecule      16186 -1731.38898636   OCC12CCCC1O2
O      0.02125279     1.34075856    -0.45449318
C      0.03254477     0.04376609     0.12215068
C     -1.35989719    -0.51084721     0.25219139
C     -2.37896831     0.10642204     1.19564879
C     -3.58300556    -0.86384698     1.14019496
C     -2.98246933    -2.24902901     0.79184177
C     -1.73273042    -1.91053744     0.00322010
O     -1.95074936    -0.91277943    -1.00833325
H     -0.41191139     1.25499052    -1.31157046
H      0.64913311    -0.65256181    -0.46540052
H      0.49329357     0.15387423     1.10993003
H     -1.94207036     0.14710656     2.20148626
H     -2.64082239     1.12961039     0.91347341
H     -4.15247261    -0.87840857     2.07234782
H     -4.26358326    -0.55431090     0.34456893
H     -2.68976221    -2.80194954     1.69341879
H     -3.67781456    -2.88148357     0.23151419
H     -1.00471912    -2.67738057    -0.25253971
      19
Molecule      16187 -1787.24799676   OCC12CN1CCC2
O      0.16733906     1.35925713     0.23664007
C      0.05036486    -0.03799104     0.00097336
C     -1.39064349    -0.48092979    -0.08596105
C     -2.10652434    -0.97566375     1.12593092
N     -1.66936583    -1.92096838     0.08648773
C     -2.73259263    -2.27294842    -0.87640118
C     -3.38077355    -0.96117412    -1.37807161
C     -2.25709207     0.08247770    -1.20786460
H     -0.27501721     1.54766546     1.07109600
H      0.55588391    -0.21786121    -0.95467816
H      0.57103339    -0.63086105     0.76704209
H     -1.57351836    -1.07236061     2.06889605
H     -3.16733559    -0.76214848     1.23277879
H     -2.25125742    -2.80808980    -1.70232653
H     -3.44887236    -2.95859288    -0.41303208
H     -3.72881020    -1.04085958    -2.41078757
H     -4.25221577    -0.69613535    -0.77223533
H     -2.63326726     1.08610555    -0.99387228
H     -1.64834396     0.15609802    -2.11689238
      17
Molecule      16188 -1602.36613693   OCC12COCC1N2
O      0.09060481     1.30334198    -0.43100855
C      0.03996526     0.03157648     0.19738521
C     -1.36405055    -0.51032608     0.21631386
C     -2.41934350     0.10212386     1.12583073
O     -3.52530322    -0.79769256     1.08107828
C     -3.00839050    -2.11454871     0.90087966
C     -1.75608876    -1.93455270     0.06144636
N     -1.86922905    -1.01076100    -1.07649852
H     -0.24284627     1.17231469    -1.32644499
H      0.70235999    -0.69034494    -0.30137089
H      0.40957112     0.18031619     1.21797811
H     -2.01791003     0.19930257     2.14785254
H     -2.77547492     1.08386835     0.79982163
H     -2.74945548    -2.58588514     1.86301919
H     -3.79178757    -2.71149800     0.42225595
H     -1.04793751    -2.75081601    -0.03887884
H     -2.84525110    -0.74069279    -1.19519384
      16
Molecule      16189 -1537.62410248   OCC12COCC1O2
O      0.05866205     1.35056233    -0.33195572
C      0.03497939     0.02146003     0.16363110
C     -1.36550145    -0.52108042     0.20854107
C     -2.42669485     0.07371393     1.11595328
O     -3.51406182    -0.84460203     1.09822971
C     -3.04215641    -2.13975221     0.74834224
C     -1.76768824    -1.90946236    -0.03390525
O     -1.92030972    -0.92443613    -1.06223072
H     -0.31174479     1.32529920    -1.22161348
H      0.66386906    -0.64967320    -0.43894118
H      0.45698288     0.06631273     1.17340150
H     -2.01214021     0.19632819     2.13010366
H     -2.79691865     1.04367593     0.77260307
H     -2.81918855    -2.75258483     1.63786724
H     -3.82666584    -2.63771154     0.16950796
H     -1.07152855    -2.71988299    -0.23372922
      16
Molecule      16190 -1675.12585986   O=C1C=CCC11CC1
O      0.10511685    -0.00099310     0.00446674
C      0.02700715     1.20952634     0.01068779
C     -1.19982256     2.04157774     0.03097826
C     -0.87471170     3.34035076     0.03237150
C      0.61651917     3.57833309     0.01344127
C      1.18915936     2.16817069    -0.00049275
C      2.45159915     1.75018101     0.72808953
C      2.43166869     1.75685973    -0.76618796
H     -2.19445735     1.61551710     0.04247986
H     -1.58190456     4.16277350     0.04554774
H      0.90668311     4.16728410    -0.86654420
H      0.93022314     4.15947389     0.89053828
H      3.00636273     2.52595437     1.24492880
H      2.41305264     0.78780433     1.22729687
H      2.37970617     0.79897807    -1.27277036
H      2.97253821     2.53728969    -1.29068645
      15
Molecule      16191 -1550.97185640   O=C1C=CCC11CN1
O      0.13139508     0.00507653    -0.10007723
C      0.03124965     1.21082649    -0.00578205
C     -1.19142520     2.03823915     0.05824608
C     -0.86268894     3.33820662     0.04676929
C      0.62650002     3.58025031    -0.02206291
C      1.19675581     2.17258842     0.02357543
C      2.42733247     1.74245992     0.74688564
N      2.41294819     1.80039242    -0.71337916
H     -2.18724629     1.61610297     0.08802356
H     -1.57122544     4.15911893     0.07808404
H      0.90498449     4.09502265    -0.94950888
H      0.96731399     4.21581025     0.80413891
H      3.03910931     2.49704795     1.23407227
H      2.39883294     0.76893268     1.22921318
H      2.26958136     0.85532237    -1.07333046
      14
Molecule      16192 -1482.81115036   O=C1C=CCC11CO1
O      0.08980319    -0.01165427    -0.01438654
C      0.00890894     1.19369869     0.00629746
C     -1.20237028     2.04203016    -0.01508159
C     -0.86230118     3.33833788     0.00885718
C      0.62944017     3.57138735     0.04402848
C      1.19034032     2.15771856     0.07589105
C      2.45123033     1.73409846     0.70328616
O      2.33394303     1.82726956    -0.71173074
H     -2.20329343     1.63210874    -0.04773257
H     -1.56437480     4.16530434     0.00778455
H      0.97679370     4.10909593    -0.84616179
H      0.92185795     4.17365547     0.91232548
H      3.08555139     2.48319826     1.17594513
H      2.51896480     0.72118585     1.09635630
      15
Molecule      16193 -1557.14717708   O=C1C=CNC11CC1
O      0.12845647    -0.00790194    -0.01320023
C      0.01335561     1.20445952     0.00094731
C     -1.17140451     2.05331597     0.03431163
C     -0.75707376     3.34711938     0.03466109
N      0.60371221     3.49088881    -0.09364428
C      1.18242837     2.17290403    -0.03219711
C      2.44782794     1.85256603     0.72645101
C      2.43933623     1.78571931    -0.77242256
H     -2.19121023     1.70295428     0.05004206
H     -1.36892659     4.23895189     0.09555806
H      1.06584151     4.26985468     0.35036312
H      2.97338250     2.67396900     1.20309810
H      2.43596276     0.92022186     1.28118913
H      2.41763092     0.80558995    -1.23689423
H      2.95065271     2.56526336    -1.32574112
      15
Molecule      16194 -1505.09526663   N=C1NC=NC11CC1
N     -0.10411315     1.29410557     0.01245488
C     -0.01972722     0.02412343     0.00450387
N      1.09090352    -0.82411980    -0.00753273
C      0.64473051    -2.14065963    -0.01230579
N     -0.62607025    -2.28729540    -0.00508794
C     -1.15903074    -0.94743314     0.00609251
C     -2.43801984    -0.64217797     0.76250850
C     -2.44749823    -0.63349421    -0.73042258
H      0.81088877     1.74462651     0.00924755
H      2.05123198    -0.52545166    -0.01177415
H      1.36014168    -2.95528989    -0.02159090
H     -2.89292781    -1.47997102     1.27711081
H     -2.45506361     0.31058347     1.27975487
H     -2.47103544     0.32521885    -1.23629246
H     -2.90896753    -1.46527544    -1.24892033
      16
Molecule      16195 -1671.75989907   O=C1CC=CC11CC1
O      0.07624591     0.04652390     0.00577403
C      0.02129050     1.25200710     0.01203335
C     -1.25393828     2.11240645     0.03188347
C     -0.72048482     3.52217578     0.03093906
C      0.61587158     3.55495586     0.01377269
C      1.19567323     2.19255425     0.00054127
C      2.46936223     1.77582238     0.72729960
C      2.44997613     1.78198296    -0.76250148
H     -1.87947943     1.87529192    -0.83831734
H     -1.85697829     1.86798514     0.91583891
H     -1.36411785     4.39313084     0.04284193
H      1.22405701     4.45222498     0.00957633
H      3.01429672     2.55508105     1.24858396
H      2.42608869     0.81523736     1.22941067
H      2.39355644     0.82557082    -1.27123224
H      2.98127582     2.56556291    -1.29132984
      15
Molecule      16196 -1546.83719651   O=C1CC=CC11CN1
O      0.10036817     0.05607117    -0.12658164
C      0.02642094     1.25546860    -0.01349871
C     -1.24410998     2.10931663     0.07231174
C     -0.70889476     3.51962731     0.00884961
C      0.62623309     3.56103586    -0.03754746
C      1.20446577     2.19850241     0.01192764
C      2.43606581     1.76612140     0.74904188
N      2.43604107     1.81589779    -0.70711964
H     -1.93256346     1.85611137    -0.74294593
H     -1.77974693     1.88814476     1.00507204
H     -1.35830016     4.38669336     0.00357218
H      1.23641064     4.45360709    -0.09425507
H      3.04058849     2.52370014     1.24028124
H      2.39442928     0.79799791     1.24165592
H      2.29073479     0.87217089    -1.06916174
      14
Molecule      16197 -1479.37428100   O=C1CC=CC11CO1
O      0.06293809     0.03737836    -0.02110162
C      0.00554465     1.23718760     0.00871042
C     -1.25681426     2.11057386    -0.00422292
C     -0.70310303     3.51409260    -0.00663754
C      0.63269293     3.54859929     0.03173735
C      1.19997732     2.18292974     0.07191628
C      2.46521659     1.75905727     0.70220868
O      2.35356989     1.83805643    -0.71059647
H     -1.87933159     1.88116832    -0.87776696
H     -1.87086873     1.88594575     0.87715166
H     -1.34302658     4.38822126    -0.03433878
H      1.24971324     4.43838272     0.03049386
H      3.09889365     2.51040022     1.17246488
H      2.52431132     0.75087471     1.10962218
      15
Molecule      16198 -1566.54789644   O=C1NC=CC11CC1
O      0.08366055     0.00933387     0.00607365
C      0.04473902     1.22219747     0.01043694
N     -1.08929569     2.01603866     0.02845648
C     -0.75589076     3.37995117     0.02923721
C      0.57447577     3.54549808     0.01286563
C      1.19202629     2.20055674     0.00012021
C      2.46874563     1.79566347     0.72709305
C      2.45027635     1.80134777    -0.76134329
H     -2.02061464     1.63648317     0.03918731
H     -1.54162172     4.12070546     0.04221328
H      1.10555689     4.48472359     0.00977467
H      3.00400802     2.58061735     1.24908486
H      2.42991033     0.83562820     1.23030905
H      2.39885606     0.84518962    -1.27077588
H      2.97246957     2.59033032    -1.29044973
      14
Molecule      16199 -1441.06984799   O=C1NC=CC11CN1
O      0.10871479     0.01360915    -0.05157474
C      0.04906823     1.22385132     0.01292129
N     -1.08166191     2.01144974     0.07134277
C     -0.74399401     3.37817256     0.02845307
C      0.58371848     3.54998812    -0.02091679
C      1.20145692     2.20520649     0.01207284
C      2.44763798     1.78470246     0.73056099
N      2.42474050     1.82860858    -0.72445082
H     -2.01378693     1.63687897     0.01664967
H     -1.53186869     4.11669263     0.04879302
H      1.11625814     4.48694342    -0.04965257
H      3.05178892     2.55020607     1.20876791
H      2.41524826     0.81903914     1.22831992
H      2.27640119     0.88272329    -1.07985334
      13
Molecule      16200 -1373.10366990   O=C1NC=CC11CO1
O      0.05673851    -0.00181639     0.00990042
C      0.02376875     1.20435593     0.02304597
N     -1.09797808     2.01469849     0.02569189
C     -0.74037603     3.37336792     0.00440748
C      0.58939811     3.53739739     0.01976439
C      1.19582486     2.18728760     0.06059229
C      2.46073886     1.77969052     0.70423431
O      2.35268591     1.84256071    -0.70906335
H     -2.03426191     1.65438819    -0.04822401
H     -1.51889336     4.12241597    -0.01036249
H      1.12942057     4.47042413     0.01378720
H      3.08393847     2.54246281     1.16891041
H      2.52101180     0.77650968     1.12348588
      14
Molecule      16201 -1456.13635035   O=C1NC=NC11CC1
O      0.03611665    -0.02677258     0.00521614
C      0.02845651     1.18235520     0.01057208
N     -1.08793740     2.02048682     0.02876988
C     -0.65349294     3.34121920     0.02911610
N      0.61808436     3.49932432     0.01361711
C      1.15812741     2.16805726     0.00079757
C      2.45340051     1.84433769     0.72764193
C      2.43458387     1.85105964    -0.76142976
H     -2.04077901     1.69576861     0.03954754
H     -1.37290820     4.15189621     0.04198758
H      2.91710723     2.67610534     1.24359098
H      2.47630220     0.88746505     1.23714903
H      2.44448852     0.89883061    -1.27997510
H      2.88519382     2.68750646    -1.28140307
      13
Molecule      16202 -1388.70983039   O=C1OC=NC11CC1
O      0.00754572     0.00089695     0.00649492
C      0.04247031     1.19298762     0.01069784
O     -1.10882413     1.99128211     0.02827872
C     -0.65450431     3.28735232     0.02764524
N      0.60039766     3.48557273     0.01267694
C      1.16687031     2.16771403     0.00042218
C      2.46556139     1.85742540     0.72751002
C      2.44690083     1.86324948    -0.76139055
H     -1.42904799     4.04298471     0.04031946
H      2.91620621     2.69628049     1.24362067
H      2.50142038     0.90294808     1.24032743
H      2.46980031     0.91281570    -1.28239510
H      2.88455287     2.70615860    -1.28205706
      17
Molecule      16203 -1679.76817491   N=C1OCCC11CC1
N     -0.14885021     1.28573818     0.25367584
C     -0.08092831     0.02365180     0.25308184
O      1.07610400    -0.69829688     0.34609706
C      0.80458280    -2.10189804     0.17507941
C     -0.68247746    -2.28084319     0.51435860
C     -1.23788682    -0.91403236     0.15156371
C     -2.62608252    -0.43269252     0.46937007
C     -2.24677390    -0.68534281    -0.96091684
H      0.78203433     1.70067094     0.30179546
H      1.01982634    -2.37702546    -0.86482000
H      1.48053263    -2.65358618     0.83173133
H     -1.13864539    -3.10465878    -0.03923408
H     -0.80754011    -2.47935655     1.58467528
H     -3.29662238    -1.13339363     0.95586353
H     -2.70878588     0.59823347     0.79418968
H     -2.08071779     0.17464470    -1.59933757
H     -2.64805612    -1.56338319    -1.45662654
      16
Molecule      16204 -1556.59183120   N=C1OCCC11CN1
N     -0.13239668     1.21910182    -0.33082342
C     -0.05841501    -0.00933952    -0.04307362
O      1.08057855    -0.70787683     0.20610181
C      0.76201088    -2.07340998     0.56065716
C     -0.65157123    -2.33093984     0.01783640
C     -1.23393888    -0.93022252     0.03357108
C     -2.44242430    -0.48131952     0.78244038
N     -2.45804782    -0.58541928    -0.68032699
H      0.78571755     1.66258375    -0.33095333
H      1.53080309    -2.71290401     0.12332835
H      0.80468685    -2.16576291     1.65214080
H     -0.61452029    -2.70629347    -1.00974236
H     -1.20882579    -3.04718387     0.62416102
H     -3.04448398    -1.22145361     1.30356696
H     -2.40907736     0.50611203     1.23326259
H     -2.32400007     0.34474508    -1.07897581
      15
Molecule      16205 -1488.84904647   N=C1OCCC11CO1
N     -0.11128649     1.28586679     0.25249731
C     -0.03952777     0.02699895     0.25074285
O      1.10786793    -0.70804281     0.30991197
C      0.81872700    -2.11596807     0.17706407
C     -0.65881916    -2.27397250     0.56638524
C     -1.21343832    -0.91296595     0.19618175
C     -2.59385342    -0.45311812     0.33191910
O     -2.06410324    -0.79991185    -0.95083360
H      0.81906241     1.70655063     0.26210265
H      1.00035497    -2.41417223    -0.86174691
H      1.51032940    -2.65585739     0.82633319
H     -1.16261007    -3.08163850     0.03374603
H     -0.75436160    -2.44481862     1.64351428
H     -3.34417821    -1.13641298     0.72835484
H     -2.77244288     0.60835796     0.48763382
      15
Molecule      16206 -1490.47806106   N=C1OCOC11CC1
N     -0.05535803     1.27142391    -0.20061694
C     -0.02495253     0.02102026    -0.04582438
O      1.08468281    -0.74854161     0.17120451
C      0.64297164    -2.08393378     0.42948977
O     -0.64248702    -2.20296522    -0.12026378
C     -1.19066065    -0.90503627    -0.06307397
C     -2.43642293    -0.62075899     0.74432726
C     -2.46906578    -0.61183487    -0.76875826
H      0.87597120     1.67881252    -0.11836565
H      1.31693701    -2.78758812    -0.06497541
H      0.63884651    -2.24694266     1.51883736
H     -2.88523996    -1.46843685     1.24956628
H     -2.48358899     0.32695560     1.26814903
H     -2.53077858     0.34303384    -1.27808109
H     -2.94740963    -1.44793329    -1.26603608
      18
Molecule      16207 -1803.94414121   O=C1CCCC11CC1
O      0.07851237     0.02450743    -0.10334218
C      0.02165192     1.22883224    -0.02434917
C     -1.24725873     2.07434726     0.11824056
C     -0.74431746     3.43893463     0.61880924
C      0.65696233     3.58728305    -0.02308847
C      1.19636191     2.16510544    -0.03764369
C      2.41708366     1.72232813     0.76168015
C      2.46373249     1.72211445    -0.73100902
H     -1.69378243     2.16329864    -0.88182752
H     -1.98330996     1.58177848     0.75707989
H     -1.41278908     4.26434370     0.36322062
H     -0.64939805     3.41932962     1.71025943
H      0.55894152     3.96724840    -1.04818261
H      1.29666191     4.28677291     0.52195497
H      2.95479144     2.49498237     1.30102267
H      2.34267742     0.76466501     1.26512132
H      2.41974003     0.76223607    -1.23479278
H      3.04485264     2.48872195    -1.23268818
      17
Molecule      16208 -1680.02921885   O=C1CCCC11CN1
O      0.10601111     0.03706321    -0.21258825
C      0.02952234     1.23049076    -0.03537299
C     -1.23659231     2.06528973     0.13934322
C     -0.73089781     3.44652561     0.60124180
C      0.67177436     3.58463598    -0.04021191
C      1.20802042     2.16669405     0.00326031
C      2.39784375     1.70824389     0.78843844
N      2.44343534     1.75956830    -0.66968895
H     -1.72157489     2.12907731    -0.84409451
H     -1.94621628     1.57946452     0.81289172
H     -1.40184651     4.26103889     0.32053195
H     -0.63993066     3.46015013     1.69295863
H      0.58703657     3.91322689    -1.08319353
H      1.30859701     4.30439416     0.47884955
H      2.99766072     2.45739421     1.29875506
H      2.33580725     0.73809495     1.27391179
H      2.29503501     0.81623990    -1.03252325
      16
Molecule      16209 -1611.99401471   O=C1CCCC11CO1
O      0.07353612     0.01328186    -0.11822360
C      0.01509818     1.21179092    -0.02697064
C     -1.23852556     2.08220761     0.02926267
C     -0.74593167     3.43906505     0.56974987
C      0.70033630     3.56955100     0.03565873
C      1.21576120     2.14352402     0.06788908
C      2.43067195     1.67824599     0.76528630
O      2.38719775     1.77298183    -0.65219617
H     -1.60910211     2.18397528    -1.00003255
H     -2.03114097     1.60773715     0.61144864
H     -1.37938617     4.27465110     0.26519707
H     -0.73617572     3.41966632     1.66513852
H      0.69282839     3.91902856    -1.00399296
H      1.31185552     4.26597902     0.61347110
H      3.05634750     2.41311243     1.27091221
H      2.45418877     0.66440711     1.16075687
      16
Molecule      16210 -1612.14838204   O=C1CCOC11CC1
O      0.05087688     0.00460206     0.00315784
C      0.00256743     1.20911503     0.00759231
C     -1.23869775     2.10188839     0.09417335
C     -0.62884001     3.46234245     0.45113634
O      0.68108500     3.45868823    -0.13446658
C      1.16631385     2.14687797    -0.05167472
C      2.41250560     1.82868667     0.75960006
C      2.44379601     1.78757691    -0.74514828
H     -1.71248806     2.12309680    -0.89423591
H     -1.96339447     1.71518356     0.81249632
H     -1.16707064     4.31774370     0.03915533
H     -0.55727858     3.58407973     1.54232168
H      2.88127811     2.67363350     1.25075118
H      2.42408208     0.89003780     1.30252549
H      2.47414101     0.81934564    -1.23310895
H      2.94584190     2.59660422    -1.26339970
      16
Molecule      16211 -1550.57715294   O=C1CNCC11CN1
O      0.08131036     0.06365568    -0.14555081
C      0.01205580     1.24956501     0.07107734
C     -1.24216060     2.11079411     0.25549747
N     -0.83415846     3.48970829    -0.05148980
C      0.59445090     3.58637202     0.33438878
C      1.18118634     2.19805584     0.13231996
C      2.49267859     1.68899041     0.61188271
N      2.29485087     1.96163963    -0.81159737
H     -2.06860115     1.76850121    -0.37042973
H     -1.56766982     2.03650594     1.30382001
H     -0.90072344     3.62349867    -1.05591332
H      1.10683912     4.34480926    -0.25991537
H      0.65502770     3.88019133     1.39025014
H      3.16049344     2.37652059     1.12452681
H      2.53277719     0.65406536     0.94180870
H      2.11485902     1.07526544    -1.28617614
      15
Molecule      16212 -1482.75969459   O=C1CNCC11CO1
O      0.04563482     0.03663414     0.02683554
C     -0.01371795     1.23404747     0.11698034
C     -1.26361206     2.12177975     0.17317570
N     -0.81204623     3.49990650    -0.07520096
C      0.58029397     3.56436869     0.42666041
C      1.17247510     2.18829319     0.18467348
C      2.52084251     1.70960502     0.49779645
O      2.15782782     2.01298177    -0.84736540
H     -2.02257645     1.79601093    -0.54106716
H     -1.70362475     2.04169339     1.17818837
H     -0.79352998     3.65388553    -1.07879168
H      1.14479061     4.35161191    -0.07609994
H      0.55852054     3.78894318     1.50123247
H      3.23090608     2.39534884     0.95903759
H      2.66165107     0.65160630     0.71235760
      16
Molecule      16213 -1610.06379558   O=C1COCC11CC1
O      0.06230944     0.04988591    -0.21196179
C      0.02774190     1.24296763    -0.03979718
C     -1.21355391     2.10816047     0.19150510
O     -0.73536531     3.36729026     0.62601431
C      0.57034548     3.57094666     0.07609450
C      1.18680322     2.18809667    -0.00774512
C      2.43067139     1.74951758     0.74924346
C      2.45452479     1.83019141    -0.74314285
H     -1.77986782     2.18031234    -0.75332110
H     -1.87222115     1.68322312     0.95378390
H      0.49702135     4.03400210    -0.92172138
H      1.10321574     4.25915379     0.73763408
H      2.94914013     2.51077196     1.32247741
H      2.39557592     0.76541501     1.20402727
H      2.43474496     0.89992119    -1.30133106
H      3.00084077     2.64336782    -1.20981754
      15
Molecule      16214 -1485.34189605   O=C1COCC11CN1
O      0.10160458     0.05732037    -0.24572568
C      0.03802030     1.24198646    -0.02609085
C     -1.20695432     2.09984224     0.18046536
O     -0.73586082     3.37365040     0.58470637
C      0.57401228     3.57386864     0.04116816
C      1.19638086     2.19278108     0.03621242
C      2.42618739     1.75945998     0.76364156
N      2.42244172     1.87305513    -0.69289516
H     -1.77059969     2.14452114    -0.76716297
H     -1.86684760     1.69210867     0.95136827
H      0.52248088     3.97680167    -0.98228171
H      1.08905879     4.29702534     0.67684269
H      3.00865914     2.51240023     1.28767535
H      2.41866149     0.76863003     1.21005909
H      2.31129544     0.94291456    -1.09995827
      14
Molecule      16215 -1416.72687316   O=C1COCC11CO1
O      0.07436052     0.03436707    -0.18151633
C      0.02099599     1.22323273    -0.01773009
C     -1.21749812     2.10604635     0.10766409
O     -0.75048468     3.35787835     0.58851443
C      0.58296856     3.56199617     0.11818941
C      1.19708826     2.17564521     0.09518324
C      2.45766655     1.75286626     0.72603121
O      2.35059106     1.89926737    -0.68714618
H     -1.69824676     2.19485718    -0.88149775
H     -1.94831652     1.69849365     0.81067212
H      0.59101098     3.98965416    -0.89692767
H      1.07291485     4.26169458     0.79832365
H      3.06476640     2.49999544     1.23530086
H      2.55021443     0.72727479     1.07859350
      17
Molecule      16216 -1696.67830008   O=C1NCCC11CC1
O      0.06761245    -0.01089886    -0.00477610
C      0.04651340     1.20004593     0.08087686
N     -1.06943123     1.98579685     0.21850369
C     -0.81925018     3.41216506     0.07466340
C      0.69747555     3.52388207     0.37138686
C      1.22657675     2.13517659     0.04636630
C      2.57389368     1.60466104     0.45517552
C      2.28810727     1.84519092    -0.99783243
H     -1.98231811     1.57644079     0.09675652
H     -1.05418927     3.76259740    -0.94050543
H     -1.42220495     3.99524897     0.77730080
H      1.16748182     4.32027053    -0.21015567
H      0.84870946     3.75076091     1.43218054
H      3.24379956     2.28515023     0.97020187
H      2.59732113     0.57563734     0.79719985
H      2.12794833     0.97896969    -1.63005646
H      2.75182574     2.69756949    -1.48329060
      16
Molecule      16217 -1573.41912512   O=C1NCCC11CN1
O      0.09123930     0.05126040    -0.51217958
C      0.04922901     1.23593863    -0.24255111
N     -1.06114533     2.00800489    -0.06618647
C     -0.78858625     3.37690754     0.35517743
C      0.70372979     3.56785332    -0.01863131
C      1.23797909     2.14758118    -0.06205533
C      2.39816897     1.60199699     0.69558185
N      2.47715054     1.80319444    -0.75530490
H     -1.97747403     1.59051650    -0.03532689
H     -1.44013435     4.08588414    -0.16396512
H     -0.94977983     3.50151298     1.43458107
H      0.79181518     4.01923785    -1.01155841
H      1.22547975     4.21207868     0.69132538
H      3.00447006     2.28122814     1.28912906
H      2.31551913     0.58669625     1.07321839
H      2.32654999     0.90415450    -1.21576799
      15
Molecule      16218 -1505.59350915   O=C1NCCC11CO1
O      0.02447713    -0.02841566     0.03699706
C      0.01034915     1.18109793     0.08513587
N     -1.08727107     1.99552368     0.12143638
C     -0.80927845     3.42215708     0.02552502
C      0.69493064     3.50950745     0.38784095
C      1.21478115     2.11158990     0.11038865
C      2.55380452     1.59396024     0.38867111
O      2.15565196     1.90273113    -0.94885871
H     -2.00887265     1.60679733    -0.00210990
H     -1.00077726     3.80028361    -0.98730754
H     -1.43346246     3.99263433     0.71967259
H      1.22694774     4.26220407    -0.19590534
H      0.80876837     3.75067311     1.44907420
H      3.30143037     2.25834335     0.82060039
H      2.66496096     0.53302670     0.60359917
      16
Molecule      16219 -1629.72554978   O=C1OCCC11CC1
O      0.03271489     0.04947321    -0.33813355
C      0.04430034     1.22840685    -0.11844477
O     -1.08940137     1.94028619     0.13013048
C     -0.77328661     3.29578351     0.49564877
C      0.66068809     3.55611461    -0.00497574
C      1.22404543     2.14997438    -0.05901410
C      2.42850525     1.66574691     0.73161633
C      2.48959782     1.73568428    -0.76327764
H     -1.52162420     3.94621886     0.03894189
H     -0.84852255     3.38425404     1.58543330
H      0.64098674     4.00592464    -1.00337303
H      1.20901414     4.22971239     0.65749616
H      2.96669498     2.40959681     1.30933293
H      2.35144796     0.68689156     1.19109002
H      2.44627210     0.80258986    -1.31398264
H      3.07978680     2.52265139    -1.22034416
      15
Molecule      16220 -1505.71148093   O=C1OCCC11CN1
O      0.08109576     0.05847933    -0.37442771
C      0.06444199     1.22979571    -0.11115751
O     -1.07169561     1.93379704     0.10163812
C     -0.76657712     3.30023315     0.46167512
C      0.68445404     3.55551063     0.01181813
C      1.24549469     2.15056551     0.00529075
C      2.43170065     1.64230998     0.75419070
N      2.47187937     1.78978445    -0.70118310
H     -1.50012894     3.93930134    -0.03223714
H     -0.88489496     3.39972695     1.54592641
H      0.71486025     3.97241559    -0.99947018
H      1.20986786     4.24081667     0.67927889
H      3.03941330     2.35278797     1.30801530
H      2.36836351     0.64324729     1.17600895
H      2.32586131     0.87607978    -1.13209350
      14
Molecule      16221 -1437.46229606   O=C1OCCC11CO1
O      0.04121360    -0.00596973     0.32069533
C      0.03312188     1.18914164     0.28692460
O     -1.10009441     1.93298463     0.34353381
C     -0.81890876     3.33702740     0.16432222
C      0.68555932     3.51826461     0.44415337
C      1.21964793     2.12896563     0.18089801
C      2.58218923     1.63416764     0.38196142
O      2.08315868     1.88441485    -0.93292486
H     -1.08228184     3.60915967    -0.86289241
H     -1.46141570     3.88982304     0.85149888
H      1.15133722     4.26756575    -0.19772236
H      0.85057569     3.80019488     1.48852910
H      3.34657420     2.32632745     0.73238153
H      2.72435263     0.58488204     0.63157242
      14
Molecule      16222 -1439.60649591   O=C1OCOC11CC1
O      0.01558778    -0.01609672     0.04229831
C      0.04532108     1.17286879     0.16356163
O     -1.06422568     1.95505238     0.30151842
C     -0.65653072     3.32239019     0.28512637
O      0.72395845     3.35473650     0.56878354
C      1.21861779     2.09561516     0.19257523
C      2.57035355     1.64995287     0.64305058
C      2.33284844     1.94522621    -0.81929413
H     -0.87635883     3.74037610    -0.70873301
H     -1.19720145     3.86835059     1.06198189
H      3.14330030     2.37013743     1.21568813
H      2.66344901     0.61535288     0.95363581
H      2.26951289     1.11482457    -1.51331710
H      2.73895719     2.86792094    -1.21735416
      20
Molecule      16223 -1970.84157966   CC1=CCCC11CC1
C     -0.36797496     1.45970810     0.03523596
C     -0.11629511    -0.01568296     0.00246965
C      0.09350533    -0.76402917    -1.08505553
C      0.35358298    -2.21486560    -0.75937578
C     -0.03221296    -2.31087568     0.73987358
C     -0.04374121    -0.85923533     1.23872375
C      0.78990317    -0.42891748     2.43285127
C     -0.71203653    -0.48385641     2.53897050
H      0.37435513     1.98487992     0.64951430
H     -0.33228907     1.88823763    -0.96969980
H     -1.35056887     1.69050097     0.46521684
H      0.11965333    -0.37772451    -2.09875387
H     -0.22847519    -2.90438789    -1.38152969
H      1.40966250    -2.47010743    -0.92770992
H     -1.03765166    -2.73685204     0.83331139
H      0.64422911    -2.94998466     1.31441279
H      1.37048335    -1.19427252     2.93775753
H      1.26559216     0.54607734     2.41110419
H     -1.25345029     0.45483700     2.59481203
H     -1.15654950    -1.28517376     3.12116846
      19
Molecule      16224 -1847.79701294   CC1=CCCC11CN1
C     -0.05762390     1.49597527     0.04961517
C      0.01461656     0.00028602     0.00650827
C      0.01337924    -0.77134961    -1.08490550
C      0.07686659    -2.24619527    -0.77172355
C      0.35831368    -2.27586041     0.75319645
C      0.07059096    -0.85184859     1.23738355
C      0.48624694    -0.33912046     2.56707487
N     -0.92610951    -0.68150912     2.32394602
H      0.86054390     1.93059198     0.46358315
H     -0.20520940     1.91245078    -0.94993731
H     -0.88402986     1.84983327     0.67975730
H     -0.05168199    -0.39363480    -2.10031543
H     -0.86968540    -2.74120055    -1.02835841
H      0.85442543    -2.76265471    -1.34615969
H     -0.25151273    -3.00194506     1.29455390
H      1.40973545    -2.52260695     0.93442844
H      1.00254358    -1.00247711     3.25722857
H      0.76389068     0.70794462     2.66139963
H     -1.46592588     0.16876977     2.17547496
      18
Molecule      16225 -1786.22892139   CC1=CCCC11CO1
C     -0.23394693     1.48290899     0.07529923
C     -0.03940469     0.00182407     0.00507259
C      0.01602451    -0.77632902    -1.07889032
C      0.22562195    -2.23668538    -0.76030969
C      0.10921975    -2.29486900     0.78527228
C      0.10773448    -0.83208868     1.23763646
C      0.73747421    -0.35417084     2.48038417
O     -0.68250274    -0.48200414     2.38855540
H      0.67196661     1.99131825     0.42909559
H     -0.48963265     1.89921684    -0.90217297
H     -1.03235111     1.72881007     0.78365060
H     -0.05962937    -0.41256776    -2.09860073
H     -0.50788462    -2.87959290    -1.26077734
H      1.21100353    -2.57688924    -1.10521822
H     -0.83813583    -2.74838812     1.09119058
H      0.91176060    -2.87415434     1.24815296
H      1.23196634    -1.07355569     3.13353654
H      1.11238654     0.66612380     2.55622952
      18
Molecule      16226 -1781.39647096   CC1=CCOC11CC1
C     -0.15608115     1.48640252     0.02562343
C     -0.04819833    -0.00358291    -0.00792380
C      0.07101454    -0.80149506    -1.06901715
C      0.14765007    -2.23644784    -0.63396880
O      0.06112183    -2.19578957     0.79026860
C     -0.05956928    -0.85289214     1.21386919
C      0.59922172    -0.48443056     2.51877508
C     -0.91169363    -0.59216983     2.42979629
H      0.66329938     1.93431577     0.60086294
H     -0.12810550     1.90599324    -0.98284076
H     -1.09041837     1.80966913     0.50038733
H      0.10978003    -0.49069317    -2.10544538
H     -0.67459640    -2.84889609    -1.03766297
H      1.08950817    -2.72327426    -0.93405157
H      1.12752146    -1.28414865     3.02541026
H      1.04576946     0.49851842     2.62533202
H     -1.50213192     0.31681635     2.47533163
H     -1.37709467    -1.46277902     2.87787066
      20
Molecule      16227 -1965.85476191   CC1C=CCC11CC1
C     -0.15422498     1.55402108    -0.02044307
C     -0.00361760     0.02167858     0.00938621
C      0.85166958    -0.47393368    -1.13735601
C      2.02645518    -0.95388043    -0.73425170
C      2.17647683    -0.90204145     0.76655917
C      0.76111350    -0.52807784     1.23351850
C      0.50400841    -0.04829442     2.63595207
C      0.05417918    -1.42720521     2.21768064
H      0.82108637     2.04514424     0.05700691
H     -0.62018914     1.87945245    -0.95685486
H     -0.78102893     1.91080560     0.80310283
H     -1.01116720    -0.41403367    -0.03606744
H      0.53163293    -0.38444391    -2.17045761
H      2.81115550    -1.32145171    -1.38664468
H      2.51454193    -1.85461983     1.19354158
H      2.92640514    -0.15244830     1.06021800
H      1.35144657     0.03229493     3.30982742
H     -0.25672518     0.70867063     2.79631754
H     -1.01050992    -1.59420818     2.08474734
H      0.59322345    -2.28486706     2.60814958
      18
Molecule      16228 -1780.62651685   CC1C=CCC11CO1
C     -0.17745115     1.56743358    -0.03871942
C      0.00819230     0.04064212     0.01483752
C      0.84146482    -0.47665768    -1.13710013
C      2.01655393    -0.96881796    -0.74694979
C      2.19384209    -0.90402827     0.74995319
C      0.80838245    -0.46041400     1.23124185
C      0.51595834    -0.09151814     2.61896442
O      0.12766408    -1.36926378     2.10836749
H      0.78790331     2.08274357    -0.00054410
H     -0.67548298     1.86327125    -0.96792444
H     -0.78992188     1.92524449     0.79475904
H     -0.98204387    -0.43136232     0.04068353
H      0.50238469    -0.40682590    -2.16518091
H      2.77975943    -1.36558420    -1.40698826
H      2.45621329    -1.86662556     1.20319979
H      2.98095864    -0.19216905     1.03421825
H      1.31480908    -0.10528931     3.36091987
H     -0.30284222     0.59101300     2.84462916
      17
Molecule      16229 -1672.98228751   CC1N=COC11CC1
C     -0.21696698     1.50801703     0.01014985
C      0.05222692     0.00393293    -0.03929510
N      1.01822581    -0.31748219    -1.11329174
C      1.98992770    -0.90161279    -0.54907423
O      1.96905942    -1.11982323     0.78664916
C      0.70575588    -0.59211768     1.22366655
C      0.67240768    -0.03507238     2.61032068
C      0.00423106    -1.36383023     2.29307192
H      0.69569438     2.05884713     0.25631156
H     -0.57278880     1.85001313    -0.96500743
H     -0.97959195     1.74856254     0.75786104
H     -0.88864802    -0.51543731    -0.26085582
H      2.88391136    -1.26301817    -1.04538500
H      1.59777307    -0.06570616     3.17443915
H      0.04891254     0.83003791     2.80660057
H     -1.08025658    -1.40505827     2.25986057
H      0.48523737    -2.26554132     2.65498479
      18
Molecule      16230 -1781.25402632   OC1C=CCC11CC1
O      0.26103361     1.18428282    -0.51357339
C      0.07955179    -0.14570812    -0.03117129
C      0.57349222    -0.33524864     1.38243839
C     -0.35940498    -0.83493403     2.19074879
C     -1.65841525    -1.11540789     1.47907717
C     -1.39222653    -0.61861553     0.05044121
C     -2.45107151     0.12395242    -0.72737656
C     -2.04859159    -1.26741404    -1.13995293
H     -0.18002170     1.77216136     0.11066371
H      0.65036087    -0.75408646    -0.74379548
H      1.58503539    -0.06570337     1.66484868
H     -0.22331822    -1.04617349     3.24633452
H     -1.89563536    -2.18789735     1.50209328
H     -2.50524898    -0.60645702     1.95896561
H     -3.42108997     0.26058181    -0.25981781
H     -2.12089212     0.95069558    -1.34612581
H     -1.45935691    -1.37744260    -2.04544456
H     -2.74452752    -2.08078388    -0.95884485
      17
Molecule      16231 -1657.31965117   OC1C=CCC11CN1
O      0.31374822     1.11687405    -0.60808675
C      0.07818651    -0.16067701    -0.02655193
C      0.54005957    -0.29107788     1.40409638
C     -0.38846916    -0.83218354     2.19213816
C     -1.65056122    -1.18380583     1.44609935
C     -1.40711303    -0.58294580     0.05771253
C     -2.44094951     0.19013419    -0.67603592
N     -2.09343509    -1.18070648    -1.09319323
H     -0.08092725     1.77259413    -0.02143565
H      0.63111805    -0.84760355    -0.68301845
H      1.53438130     0.01898672     1.70505415
H     -0.26597837    -1.03463094     3.25093035
H     -1.78848795    -2.27040564     1.37511831
H     -2.55147060    -0.78912784     1.93167147
H     -3.43454585     0.29936375    -0.24814977
H     -2.10638282     1.01789956    -1.29387389
H     -1.48790491    -1.13658300    -1.91109283
      16
Molecule      16232 -1594.14513537   OC1C=CCC11CO1
O      0.06305864     1.51338903     0.13378282
C     -0.01805652     0.09905654    -0.01654994
C      0.74787362    -0.66770574     1.03198265
C     -0.00847822    -1.56058897     1.67105689
C     -1.42672761    -1.59914421     1.16073862
C     -1.44223812    -0.48483808     0.10958746
C     -2.62816682     0.31198012    -0.22425345
O     -2.16255383    -0.71703783    -1.10230457
H     -0.16335497     1.71775413     1.04835026
H      0.35598492    -0.08661838    -1.02994899
H      1.79826090    -0.47463352     1.21776180
H      0.33664072    -2.21571009     2.46386094
H     -1.66921881    -2.55882328     0.68770576
H     -2.16448852    -1.44930825     1.95888687
H     -3.57259735     0.10459231     0.27896297
H     -2.49702981     1.32997092    -0.58509243
      20
Molecule      16233 -1967.15558904   CC1CC=CC11CC1
C     -0.60694954     1.25716384     0.04389129
C      0.11133356    -0.08559475    -0.06895708
C      1.24749147    -0.10726100    -1.13186983
C      2.28219167    -1.02998162    -0.53280153
C      2.02771117    -1.28811363     0.74972604
C      0.78769250    -0.61339572     1.21715186
C      0.78755486     0.13154398     2.54077984
C     -0.00916532    -1.13674713     2.38696448
H      0.08709291     2.05599667     0.32629106
H     -1.06157935     1.53266311    -0.91358595
H     -1.40973585     1.22927372     0.78923102
H     -0.62550109    -0.84312964    -0.36700873
H      0.88596004    -0.44049184    -2.11162400
H      1.66904785     0.89745410    -1.28779679
H      3.14207810    -1.38988301    -1.08641262
H      2.64201621    -1.89119987     1.41057466
H      1.69434871     0.10309697     3.13610885
H      0.24695039     1.06954561     2.60330379
H     -1.09068343    -1.05038518     2.33353340
H      0.33820248    -2.03469367     2.88809309
      19
Molecule      16234 -1843.41197677   CC1CC=CC11CN1
C     -0.59667636     1.29408917     0.03239693
C      0.11545047    -0.05358888    -0.05296226
C      1.24704161    -0.11695560    -1.11581611
C      2.25460624    -1.06537954    -0.50758735
C      1.99976411    -1.30176200     0.77843123
C      0.79285614    -0.56132857     1.23659532
C      0.75266047     0.16435551     2.53892831
N      0.01548838    -1.10046410     2.36684791
H      0.10422186     2.09995617     0.27438235
H     -1.07448558     1.54001863    -0.92156514
H     -1.38338283     1.29106256     0.79595847
H     -0.62483649    -0.81922691    -0.32481588
H      0.87891947    -0.44788435    -2.09361219
H      1.69426112     0.87539773    -1.27560969
H      3.09516588    -1.46276075    -1.06523992
H      2.57935944    -1.92255398     1.45131239
H      1.60126605     0.10943208     3.21628489
H      0.19422645     1.09453866     2.59412913
H     -0.97318092    -0.90117998     2.22284406
      18
Molecule      16235 -1781.90412613   CC1CC=CC11CO1
C     -0.55906649     1.34918652     0.01302687
C      0.10740105    -0.02333223    -0.02659970
C      1.19084003    -0.19031971    -1.12744969
C      2.22160100    -1.09090057    -0.48793241
C      2.01698084    -1.23719973     0.82074544
C      0.82050836    -0.47200269     1.26076791
C      0.74606936     0.21113527     2.56422538
O      0.01423311    -0.99301817     2.32882596
H      0.17171441     2.14253229     0.20535910
H     -1.04787689     1.56992710    -0.94154105
H     -1.32624549     1.39529170     0.79273476
H     -0.66686848    -0.78081421    -0.20162456
H      0.78328211    -0.60225260    -2.05764044
H      1.63677483     0.77941475    -1.39174828
H      3.04267737    -1.52696110    -1.04606162
H      2.62392378    -1.80713305     1.51417415
H      1.57658295     0.12632811     3.26554926
H      0.14592679     1.11320754     2.67208766
      17
Molecule      16236 -1675.50236554   CC1OC=NC11CC1
C     -0.25166042     1.50655572     0.02203179
C      0.05969747     0.01921161    -0.02823361
O      1.04413407    -0.22323622    -1.07739710
C      2.09043254    -0.83003820    -0.46888077
N      2.04144229    -1.07442042     0.77437861
C      0.74746828    -0.58805274     1.21192186
C      0.63178798    -0.03876594     2.60986363
C      0.01448631    -1.37323504     2.26510845
H      0.63191939     2.07877520     0.31854990
H     -0.58546949     1.85690164    -0.95844034
H     -1.05068353     1.70452784     0.74328914
H     -0.83753645    -0.54561998    -0.30642952
H      2.92024715    -1.06447733    -1.12572618
H      1.53864589    -0.03597441     3.20311633
H     -0.02825032     0.80420224     2.78217903
H     -1.06729550    -1.43177976     2.18842153
H      0.49686955    -2.27150544     2.63236316
      18
Molecule      16237 -1782.08861391   OC1CC=CC11CC1
O      0.10890801     1.35877246    -0.18094130
C      0.03532976    -0.04948435     0.01194376
C      0.59638426    -0.48024795     1.39700931
C     -0.63903042    -0.79500871     2.20794840
C     -1.72886726    -0.85527224     1.44018936
C     -1.41624636    -0.56753855     0.01663390
C     -2.43169501    -0.01075332    -0.95506813
C     -1.95925693    -1.42885136    -1.10866296
H     -0.48030396     1.76721675     0.46347100
H      0.61815138    -0.46773322    -0.81259314
H      1.24617354    -1.36202100     1.31343791
H      1.21255779     0.32342926     1.81501661
H     -0.61370656    -0.97870060     3.27598529
H     -2.73204582    -1.09205072     1.77901557
H     -3.44103239     0.15885738    -0.59414712
H     -2.07335291     0.73195730    -1.65907984
H     -1.28861140    -1.65972537    -1.93015541
H     -2.64012444    -2.23273869    -0.84853641
      17
Molecule      16238 -1657.73882749   OC1CC=CC11CN1
O      0.42885854     0.86524904    -0.75195400
C      0.06753997    -0.25639265     0.02824036
C      0.44554191    -0.18637724     1.53072963
C     -0.64962322    -0.98676932     2.19733371
C     -1.67535548    -1.21152400     1.37425837
C     -1.43251588    -0.61117504     0.03739423
C     -2.43301046     0.20907277    -0.70416776
N     -2.10260774    -1.15406218    -1.15281171
H      0.04000443     1.64536317    -0.34054615
H      0.60496420    -1.09471971    -0.43150603
H      1.45290032    -0.56769409     1.72639257
H      0.43885193     0.85969159     1.87429740
H     -0.59526690    -1.30416354     3.23235529
H     -2.58989028    -1.74189343     1.61102220
H     -3.43695302     0.33434431    -0.30722534
H     -2.05780858     1.04554505    -1.28764306
H     -1.46614250    -1.09629958    -1.94660797
      16
Molecule      16239 -1594.52415109   OC1CC=CC11CO1
O      0.18916465     1.17287764    -0.52647873
C      0.02516532    -0.10980077     0.05192925
C      0.44293683    -0.20736521     1.54596979
C     -0.66535381    -1.01991275     2.17336093
C     -1.70197423    -1.17960344     1.34967359
C     -1.45157733    -0.52112321     0.04401316
C     -2.47220535     0.17344696    -0.75427091
O     -1.97450246    -1.10609470    -1.15618613
H      1.12293403     1.29842978    -0.71931188
H      0.56778410    -0.86593405    -0.53328052
H      1.43321744    -0.65620022     1.68512404
H      0.48587936     0.80410663     1.97056683
H     -0.61088431    -1.39417605     3.18953703
H     -2.62743603    -1.69974471     1.56485372
H     -3.50656055     0.18731564    -0.41111255
H     -2.16414836     1.01209014    -1.37367743
      22
Molecule      16240 -2098.44186513   CC1CCCC11CC1
C     -0.31110298     1.48256849    -0.00481980
C      0.04517609    -0.00300835    -0.01154103
C      0.96778951    -0.41706689    -1.17616089
C      1.55224443    -1.76137045    -0.72147394
C      1.85965879    -1.52357680     0.76893666
C      0.77555471    -0.53975372     1.24306115
C      1.03336822     0.30833120     2.46453333
C      0.01072080    -0.79935205     2.51575955
H      0.58544289     2.10484902     0.08940832
H     -0.81587665     1.76093971    -0.93616012
H     -0.98574010     1.73879277     0.81952110
H     -0.88916853    -0.57344162    -0.11579629
H      0.43897032    -0.47032194    -2.13286892
H      1.77376296     0.32097438    -1.28954981
H      0.79677617    -2.54895012    -0.83230744
H      2.43133907    -2.07068231    -1.29395686
H      1.87385850    -2.44922052     1.35285941
H      2.85193668    -1.06650748     0.87083182
H      1.97389187     0.16058595     2.98704961
H      0.67683609     1.33232476     2.48301625
H     -1.03799549    -0.51668113     2.54610587
H      0.24411408    -1.69405679     3.08477332
      20
Molecule      16241 -1913.64346405   CC1CCCC11CO1
C     -0.52791810     1.38962760     0.00286967
C      0.09055339    -0.00622509    -0.02823585
C      1.11016216    -0.23485336    -1.16263355
C      1.91779537    -1.45766729    -0.69604309
C      2.11686786    -1.19267135     0.80746987
C      0.85248961    -0.44042599     1.23769721
C      0.75030930     0.21805289     2.54585140
O      0.06502186    -1.01103229     2.29200574
H      0.23576070     2.15974265     0.15900611
H     -1.03430946     1.60874204    -0.94303545
H     -1.27171867     1.48170599     0.80076621
H     -0.71757032    -0.74094580    -0.14798047
H      0.62916957    -0.37566412    -2.13490026
H      1.77060943     0.63872702    -1.24991157
H      1.32725598    -2.36953376    -0.84429893
H      2.85904720    -1.58676417    -1.23677494
H      2.25476268    -2.09541400     1.40757834
H      2.99596399    -0.55512294     0.96070971
H      1.58634377     0.15207497     3.24334145
H      0.11367607     1.09104148     2.67943624
      20
Molecule      16242 -1910.17647423   CC1CCOC11CC1
C     -0.39152706     1.41962412     0.01112157
C      0.00379897    -0.05296323    -0.03728162
C      1.08543071    -0.39794807    -1.07716174
C      1.59198990    -1.75297382    -0.57474409
O      1.42072406    -1.74552327     0.84373872
C      0.63547941    -0.63082761     1.22507796
C      1.15747071     0.19193125     2.37439260
C     -0.04062516    -0.73002915     2.55251116
H      0.48138765     2.05987211     0.17358197
H     -0.85824204     1.72330101    -0.93118239
H     -1.11153067     1.61900928     0.81227827
H     -0.89098667    -0.65086430    -0.26225082
H      0.70559939    -0.43941562    -2.10129545
H      1.88543853     0.35053179    -1.04089308
H      1.00818061    -2.57937574    -1.00627583
H      2.64836023    -1.93168886    -0.80375310
H      2.09804762    -0.13115222     2.80613691
H      0.98958159     1.26314189     2.39260891
H     -1.02208978    -0.28148345     2.67282658
H      0.11069454    -1.64724302     3.11052801
      20
Molecule      16243 -1907.91869516   CC1COCC11CC1
C      0.32164741     1.66073734    -0.13606568
C      0.00203969     0.17572389     0.07511660
C      0.58022554    -0.70123108    -1.04613923
O      1.95389593    -0.87671014    -0.71325030
C      2.08197772    -0.89785809     0.70774444
C      0.73425334    -0.43815376     1.26981584
C      0.58456900     0.04941927     2.68123043
C      0.00150325    -1.28577236     2.27914220
H      1.39188473     1.80691334    -0.31254485
H     -0.21791432     2.05545314    -1.00337545
H      0.03825581     2.25740892     0.73631146
H     -1.08059555     0.03879066     0.16544386
H      0.05916544    -1.67134268    -1.08888004
H      0.53510088    -0.23959673    -2.03733149
H      2.34215131    -1.90855012     1.05511940
H      2.90457505    -0.22493802     0.98215651
H      1.46366367     0.05317578     3.31859426
H     -0.10028089     0.86930156     2.87323167
H     -1.07788625    -1.36680141     2.19804056
H      0.49022100    -2.18537731     2.64071260
      19
Molecule      16244 -1784.10103678   CC1COCC11CN1
C      0.26866877     1.66374224    -0.12520709
C      0.00640218     0.16400247     0.06277809
C      0.62268373    -0.66614667    -1.07664035
O      1.99806211    -0.78165494    -0.73622805
C      2.08030446    -0.95989833     0.67588902
C      0.76149698    -0.43341278     1.25420892
C      0.59792775     0.03033192     2.64888955
N      0.09629928    -1.29846335     2.24314956
H      1.33550173     1.85012643    -0.28159437
H     -0.27067421     2.04544032    -0.99848853
H     -0.05273393     2.24106558     0.74677720
H     -1.07039788    -0.01747224     0.15508171
H      0.14557173    -1.65798941    -1.13918660
H      0.56059271    -0.18655596    -2.05755268
H      2.19638914    -2.02006691     0.94023552
H      2.95873892    -0.41073904     1.03104425
H      1.44196048     0.01012518     3.33427104
H     -0.12036188     0.82199647     2.84988072
H     -0.91384353    -1.25936493     2.12402049
      18
Molecule      16245 -1722.01587742   CC1COCC11CO1
C      0.22615914     1.65578349    -0.12758582
C      0.01062769     0.14829018     0.05685747
C      0.64830680    -0.66362544    -1.08353548
O      2.02834092    -0.75316827    -0.73673943
C      2.10364474    -0.95361090     0.66844112
C      0.78773745    -0.42073268     1.24441900
C      0.59053345    -0.03759073     2.64305103
O      0.09136815    -1.28531299     2.14885090
H      1.28523928     1.87826754    -0.29121720
H     -0.33103947     2.02152674    -0.99598930
H     -0.10920561     2.21986486     0.74788997
H     -1.05213976    -0.07743421     0.17887774
H      0.19512256    -1.66538863    -1.15159879
H      0.58414795    -0.18183874    -2.06271760
H      2.19427916    -2.02000563     0.92302725
H      2.98882642    -0.42729698     1.03937187
H      1.41880462    -0.11105235     3.34788824
H     -0.16781075     0.70009763     2.90481460
      20
Molecule      16246 -1910.53415463   CC1OCCC11CC1
C     -0.31884876     1.40432166    -0.07893830
C      0.00800496    -0.07955409    -0.01199593
O      0.87663908    -0.41708987    -1.10481365
C      1.93456139    -1.26613442    -0.66231206
C      1.52700859    -1.76957067     0.72669913
C      0.72053412    -0.58814903     1.24047052
C      1.28803463     0.32957662     2.29518070
C      0.10075107    -0.55545091     2.60422806
H      0.59058768     2.00665864    -0.00338105
H     -0.80150689     1.63354342    -1.03279332
H     -1.00532297     1.69356253     0.72444536
H     -0.92778245    -0.65126700    -0.13396428
H      2.06894027    -2.07199433    -1.39228080
H      2.87319676    -0.69405184    -0.61167955
H      0.89187668    -2.65960441     0.64046266
H      2.38188554    -2.02283982     1.35905814
H      2.24748106     0.06814882     2.73005345
H      1.11558580     1.39661339     2.21412964
H     -0.86819886    -0.07775741     2.71487728
H      0.24780015    -1.41041910     3.25634984
      19
Molecule      16247 -1787.20344359   CC1OCCC11CN1
C      0.14195282     1.64010041    -0.12713471
C      0.07523767     0.12656452     0.02917914
O      0.67889235    -0.46607513    -1.12127114
C      1.40142840    -1.62646829    -0.72165261
C      1.98001541    -1.26444119     0.64720399
C      0.83127106    -0.46155182     1.23882153
C      0.85678968     0.16944099     2.57576017
N      0.09633219    -1.07886082     2.35605602
H      1.17954553     1.98554844    -0.10358902
H     -0.29691608     1.93248599    -1.08533517
H     -0.41382928     2.14405974     0.66963564
H     -0.98193062    -0.18778072     0.08482901
H      0.73258405    -2.49855773    -0.64273061
H      2.14991780    -1.83254951    -1.49099244
H      2.23006138    -2.12591371     1.26896330
H      2.87040014    -0.63789467     0.52528521
H      1.73445376     0.06494656     3.20900014
H      0.30734241     1.09531991     2.72553464
H     -0.89573463    -0.86079131     2.27947825
      18
Molecule      16248 -1723.61414404   CC1OCCC11CO1
C      0.31095419     1.42199223    -0.36296211
C     -0.10183468     0.04865917     0.17269890
O     -0.02153135    -0.94693890    -0.84851151
C      1.27030629    -1.54128362    -0.78422015
C      1.60420023    -1.63102926     0.71193853
C      0.78796159    -0.48404632     1.30669682
C      1.18756935     0.30068119     2.47925399
O      0.17722179    -0.70740640     2.57960808
H      1.36787997     1.44159364    -0.64808080
H     -0.28672592     1.66650851    -1.24514500
H      0.14922833     2.20108186     0.38825846
H     -1.14211320     0.07772142     0.51191138
H      1.21305895    -2.51324806    -1.27995267
H      2.01353875    -0.92992361    -1.31992888
H      1.24087296    -2.56898253     1.14142755
H      2.67425469    -1.55159655     0.91845880
H      2.12765951     0.07495698     2.98247712
H      0.83866896     1.32550168     2.60239099
      18
Molecule      16249 -1724.41798367   CC1OCOC11CC1
C     -0.14306336     1.48408667    -0.06658128
C     -0.05479676    -0.03245991    -0.03001530
O      0.80914732    -0.50334131    -1.07635766
C      1.72741392    -1.41822148    -0.51001134
O      1.21427588    -1.81029308     0.74044207
C      0.55736554    -0.66001867     1.21886470
C      1.18213286     0.10191911     2.35964127
C     -0.06999715    -0.73914487     2.56271240
H      0.84290735     1.93453120     0.07464544
H     -0.53615146     1.80975809    -1.03316164
H     -0.81754752     1.85403566     0.71341127
H     -1.05318512    -0.46403989    -0.19599703
H      1.81620222    -2.30666444    -1.14429533
H      2.71340187    -0.93447544    -0.39606637
H      2.11190069    -0.29267727     2.75363242
H      1.08963128     1.18145418     2.39619625
H     -1.01470259    -0.22783681     2.71808484
H      0.03224788    -1.67618991     3.09825844
      20
Molecule      16250 -1912.38091500   OC1CCCC11CC1
O      0.17649093     1.09066779    -0.65896000
C      0.05748225    -0.19911670    -0.08501325
C      0.49164456    -0.31110078     1.38459173
C     -0.16371226    -1.62669314     1.85089522
C     -1.46542731    -1.76715959     1.00085433
C     -1.40011305    -0.64050308    -0.03317475
C     -2.48943878     0.40068791    -0.11903356
C     -2.28381426    -0.58739686    -1.24413455
H      1.11207838     1.29023756    -0.75437618
H      0.62800563    -0.92984908    -0.68569386
H      1.57832619    -0.30118546     1.51848041
H      0.07793559     0.54839297     1.92430025
H      0.50586727    -2.47040573     1.65513261
H     -0.36407659    -1.62914642     2.92510779
H     -1.50417675    -2.74947664     0.51741652
H     -2.36555923    -1.68611615     1.61739152
H     -3.35661111     0.27360580     0.52147499
H     -2.19425824     1.42768825    -0.29506541
H     -1.85290360    -0.20723230    -2.16480395
H     -3.01583390    -1.37755240    -1.37986265
      19
Molecule      16251 -1788.89395410   OC1CCCC11CN1
O      0.19324945     1.34478781    -0.26937991
C      0.04679237    -0.05075425    -0.03464910
C      0.66957592    -0.53487256     1.30138655
C     -0.52168818    -0.83263336     2.23181488
C     -1.57022008    -1.41065147     1.26784051
C     -1.42253945    -0.52907068     0.03401290
C     -2.51528446     0.35982971    -0.44602924
N     -2.17744551    -0.87708341    -1.17415439
H     -0.26521278     1.81001883     0.43919628
H      0.55603706    -0.51209964    -0.88755160
H      1.23469854    -1.45738274     1.12676345
H      1.37241196     0.20680543     1.68960499
H     -0.26651830    -1.50778448     3.05253200
H     -0.89855833     0.09482483     2.68195669
H     -1.31762335    -2.44721168     1.01088969
H     -2.58806811    -1.41236011     1.66612713
H     -3.47971215     0.34579600     0.05595908
H     -2.23681366     1.31007769    -0.89120205
H     -1.63105477    -0.63749168    -1.99953903
      18
Molecule      16252 -1726.70086312   OC1CCCC11CO1
O     -0.18482651     1.52530689     0.41729261
C     -0.04713051     0.14924052     0.06052619
C      0.68878055    -0.65086081     1.14633798
C     -0.38991948    -0.85939725     2.22575718
C     -1.65898527    -1.17868902     1.40748105
C     -1.45440892    -0.45288684     0.07455884
C     -2.52613672     0.10359542    -0.75242466
O     -1.88512344    -1.12485102    -1.11402415
H      0.70012023     1.88976870     0.52241760
H      0.40183012     0.04605926    -0.93564627
H      1.00324648    -1.61594295     0.72978314
H      1.58679891    -0.14042087     1.50998898
H     -0.13686701    -1.64453868     2.94222331
H     -0.52721646     0.07168687     2.78379789
H     -1.73075548    -2.25215815     1.20064486
H     -2.58068285    -0.88105959     1.91386662
H     -3.55975883     0.01023653    -0.42092283
H     -2.32020021     0.95236727    -1.40214715
      18
Molecule      16253 -1723.42149863   OC1CCOC11CC1
O     -0.23706447     1.40767244     0.52424327
C     -0.01539641     0.09296627     0.01994318
C      0.73570126    -0.79677990     1.02830311
C     -0.41903422    -1.31294966     1.89045742
O     -1.46203786    -1.57173842     0.95827620
C     -1.36488916    -0.61539703    -0.08128942
C     -2.60723790     0.11108359    -0.49951755
C     -2.01778588    -0.97702597    -1.38018797
H      0.61841486     1.84553108     0.58280177
H      0.49031421     0.13900720    -0.95331785
H      1.21841422    -1.63041653     0.50754534
H      1.49625352    -0.24376752     1.58628822
H     -0.20240962    -2.24371977     2.42069905
H     -0.72532622    -0.54963614     2.62123729
H     -3.51224047    -0.12919351     0.04669783
H     -2.51097415     1.14643436    -0.80432560
H     -1.52937344    -0.69246699    -2.30657055
H     -2.53466744    -1.92986218    -1.40996261
      18
Molecule      16254 -1722.82850218   OC1COCC11CC1
O      0.03436064     1.49396348     0.10224647
C      0.00606370     0.07969752    -0.01958135
C      0.63441605    -0.61726686     1.19486054
O     -0.43007687    -0.70828340     2.13629527
C     -1.55627170    -1.15822785     1.38954827
C     -1.41623182    -0.50574847     0.00904586
C     -2.54924445     0.22421911    -0.65997828
C     -2.06661455    -1.09227930    -1.21478907
H     -0.41652297     1.71330238     0.92616006
H      0.53439300    -0.14151111    -0.95053910
H      1.00552651    -1.62009883     0.92385020
H      1.44617319    -0.03842059     1.63990527
H     -1.54379683    -2.25814971     1.30935051
H     -2.45934992    -0.86160168     1.93104204
H     -3.51045035     0.24434023    -0.15556889
H     -2.30126680     1.13356255    -1.19609384
H     -1.51033979    -1.08485654    -2.14670409
H     -2.69764453    -1.96633680    -1.08151070
      17
Molecule      16255 -1598.22331941   OC1COCC11CN1
O      0.00564051     1.53566778     0.22641857
C     -0.01204909     0.13474746     0.00107450
C      0.65179385    -0.63772671     1.14554184
O     -0.37534866    -0.73082586     2.12901409
C     -1.55560560    -1.10950249     1.42155415
C     -1.42861056    -0.46053146     0.03855445
C     -2.54043230     0.16124589    -0.71252010
N     -2.02708481    -1.16678066    -1.10112293
H     -0.34441638     1.67998859     1.11387476
H      0.47854087    -0.01867111    -0.96461567
H      0.97345374    -1.63848376     0.81275370
H      1.50211775    -0.10776703     1.57942550
H     -1.61784472    -2.20235894     1.31141207
H     -2.41747213    -0.76397676     1.99854746
H     -3.54513224     0.15595824    -0.29738995
H     -2.30699578     1.02242769    -1.33281040
H     -1.43558424    -1.08112650    -1.92494818
      16
Molecule      16256 -1533.72350362   OC1COCC11CO1
O      0.06393984     1.41955276    -0.22068817
C     -0.00305463     0.02880099     0.03387243
C      0.51180041    -0.39345016     1.42432102
O     -0.22244848    -1.56301282     1.75106078
C     -1.56298971    -1.32340853     1.33524069
C     -1.45385197    -0.45321631     0.08678956
C     -2.56379734     0.28289720    -0.51635050
O     -2.04722296    -0.90761685    -1.12830740
H      0.95920126     1.63271007    -0.49994711
H      0.50971827    -0.54239782    -0.75173518
H      1.57500750    -0.64457403     1.45272206
H      0.31690070     0.42709189     2.13494227
H     -2.04587414    -2.28088665     1.12635363
H     -2.12445283    -0.80333485     2.12788826
H     -3.56331828     0.19214742    -0.09117644
H     -2.35547069     1.21009122    -1.04422725
      13
Molecule      16257 -1372.27598491   N=C1OC2CC12C#C
N      0.01256761     1.22616872     0.01483302
C     -0.01956402    -0.02132343     0.06076280
O      1.01086304    -0.95558667     0.19899842
C      0.07932833    -2.03905363    -0.01761041
C     -0.90886560    -2.06879902     1.08083232
C     -1.09632283    -1.06228177    -0.08119889
C     -2.25830145    -1.00583554    -0.89220373
C     -3.24609444    -0.95732497    -1.57596036
H      0.96435887     1.58098632     0.11874812
H      0.37563380    -2.83347279    -0.68782044
H     -1.63298976    -2.87638051     1.05861683
H     -0.62938217    -1.70600920     2.06460738
H     -4.11463398    -0.90456044    -2.18456574
      12
Molecule      16258 -1287.64817539   N=C1OC2CC12C#N
N     -0.01140354     1.22518126     0.00163581
C     -0.02802837    -0.01983145     0.05523460
O      1.00383350    -0.95309013     0.19052573
C      0.07856348    -2.04089881    -0.01408743
C     -0.90767723    -2.07769743     1.08470142
C     -1.09949483    -1.06701645    -0.06954897
C     -2.26233882    -1.02874734    -0.88649127
N     -3.21082797    -1.01316611    -1.54822231
H      0.93294934     1.60163074     0.09216399
H      0.36633926    -2.83193585    -0.69183962
H     -1.62440442    -2.89207457     1.06322766
H     -0.63547645    -1.70665545     2.06699115
      14
Molecule      16259 -1501.88618320   O=C1CC2CC12C#C
O     -0.03728169     0.03245627    -0.06854554
C     -0.01870829     1.22051859     0.05350491
C     -1.13452888     2.29203778     0.17523029
C     -0.05076794     3.35842342    -0.02369169
C      0.94700496     3.25861496     1.06468203
C      1.07211701     2.26126968    -0.09996771
C      2.24186854     2.16507401    -0.89827240
C      3.22450170     2.06255388    -1.58514047
H     -1.82836131     2.19170536    -0.66407789
H     -1.70269263     2.33495852     1.10900504
H     -0.12375505     4.21217494    -0.68308693
H      1.74449934     3.99326255     1.07326663
H      0.65612419     2.89526761     2.04667988
H      4.09010165     1.96707184    -2.19253337
      13
Molecule      16260 -1417.80493443   O=C1CC2CC12C#N
O     -0.02108061     0.02915011    -0.05717419
C     -0.01351043     1.21592325     0.05260893
C     -1.12688496     2.28923016     0.15949865
C     -0.04172383     3.35991003    -0.02299851
C      0.94824939     3.26392992     1.07266288
C      1.07622042     2.26477323    -0.08802323
C      2.25313049     2.18125645    -0.88408908
N      3.20160794     2.10389203    -1.54275529
H     -1.80754089     2.19115671    -0.69059462
H     -1.70788061     2.33175615     1.08455460
H     -0.10569711     4.21177826    -0.68548047
H      1.74130922     4.00338674     1.08782563
H      0.65675880     2.89079917     2.05016571
      13
Molecule      16261 -1372.78489509   O=C1CC2NC12C#C
O     -0.07155795     0.01198721    -0.02565025
C     -0.04658340     1.20002823     0.05912375
C     -1.14225034     2.29830909     0.18000225
C     -0.03137896     3.32458734    -0.07065320
N      0.89908881     3.17572279     1.04181629
C      1.04257437     2.25245903    -0.15651159
C      2.24307935     2.17565024    -0.90342365
C      3.25780583     2.07728548    -1.54273406
H     -1.86066881     2.19757589    -0.63824554
H     -1.66288429     2.38335456     1.13547743
H     -0.08560324     4.22468195    -0.66842796
H      1.64695091     3.86257934     0.93340103
H      4.15126849     1.98854078    -2.11018187
      12
Molecule      16262 -1287.21456635   O=C1CC2NC12C#N
O     -0.04770334     0.01034911    -0.01905392
C     -0.03737146     1.19657612     0.05693774
C     -1.13459500     2.29284042     0.15866541
C     -0.02500980     3.32884259    -0.06619624
N      0.89220306     3.17831797     1.05510106
C      1.05023893     2.26073420    -0.13657607
C      2.25894072     2.20695838    -0.88242652
N      3.23798357     2.14652839    -1.49692810
H     -1.83392860     2.19287111    -0.67585335
H     -1.67597104     2.37346742     1.10243690
H     -0.07044207     4.22834286    -0.66525675
H      1.63411574     3.87554367     0.97403164
      12
Molecule      16263 -1307.63937205   O=C1CC2OC12C#C
O     -0.06840393     0.00343584    -0.00589008
C     -0.05205651     1.19141016     0.05609376
C     -1.15007344     2.29047485     0.18757250
C     -0.03241938     3.30781269    -0.06690546
O      0.90623123     3.13812431     0.98026209
C      1.03506871     2.26288614    -0.17596880
C      2.25993516     2.19334679    -0.88473758
C      3.28327852     2.07101354    -1.50351344
H     -1.88196746     2.18890851    -0.61944186
H     -1.65815636     2.38355150     1.14886103
H     -0.06800290     4.26055725    -0.58032833
H      4.19125814     1.97141431    -2.04604516
      11
Molecule      16264 -1220.86422513   O=C1CC2OC12C#N
O     -0.05987258    -0.00028485    -0.00775841
C     -0.05161454     1.18529023     0.05167033
C     -1.14580315     2.28725926     0.17391120
C     -0.02848627     3.30910978    -0.06933669
O      0.90867970     3.13867668     0.98040750
C      1.03622308     2.26408265    -0.16288690
C      2.27079647     2.21539362    -0.87468844
N      3.25507150     2.12579384    -1.47447747
H     -1.86845463     2.18801513    -0.64129054
H     -1.66336057     2.37993583     1.12975831
H     -0.05562544     4.25922884    -0.58747236
      13
Molecule      16265 -1372.67194338   O=C1CN2CC12C#C
O     -0.03067684     0.01335810     0.04478865
C     -0.01116128     1.20424912     0.10907738
C     -1.07336390     2.31585361     0.00985081
N      0.00797775     3.34368158    -0.19150796
C      0.77994549     3.31322871     1.03599368
C      1.08886679     2.24259977     0.02399000
C      2.32197039     2.13573782    -0.67003722
C      3.36575437     2.00266060    -1.25217338
H     -1.67687626     2.19992343    -0.89392147
H     -1.72243812     2.50582020     0.86927954
H      1.52409491     4.09960333     1.11386500
H      0.29495263     3.04001503     1.97179100
H      4.28394212     1.88773593    -1.77355725
      12
Molecule      16266 -1286.79852757   O=C1CN2CC12C#N
O     -0.01901809     0.00952849     0.06049329
C     -0.00767306     1.19837119     0.11049297
C     -1.06604842     2.31243812     0.00337891
N      0.02053698     3.34208253    -0.18539894
C      0.78701200     3.31610945     1.04533402
C      1.08724955     2.24854592     0.02937924
C      2.32438451     2.15651447    -0.67553734
N      3.32727290     2.04764938    -1.24109981
H     -1.65878067     2.20081116    -0.90779275
H     -1.72246834     2.50317935     0.85608400
H      1.52757638     4.10543013     1.12613081
H      0.30558068     3.02991306     1.97834076
      13
Molecule      16267 -1387.71334535   O=C1NC2CC12C#C
O     -0.08564187     0.03582966     0.12305701
C     -0.04175870     1.22515361     0.02996401
N     -1.04438570     2.21249425     0.03990347
C     -0.07901441     3.30837724    -0.03050657
C      0.91322460     3.24150310     1.07890082
C      1.06139394     2.28824472    -0.12947822
C      2.20734839     2.24719521    -0.96242937
C      3.18074801     2.18696258    -1.66655477
H     -1.82909948     2.19368961     0.68188694
H     -0.24949589     4.16013492    -0.67449099
H      1.67047404     4.01878322     1.11234817
H      0.62368668     2.83477650     2.04336460
H      4.03620465     2.12995731    -2.29293915
      12
Molecule      16268 -1322.63810338   O=C1OC2CC12C#C
O     -0.11855147     0.06725573     0.02137120
C     -0.00943048     1.24451432     0.06633749
O     -1.01491893     2.18744921     0.25857727
C     -0.08057067     3.26734285     0.01897474
C      0.93580877     3.27745885     1.08827186
C      1.08301722     2.28900402    -0.10144374
C      2.21843181     2.22853238    -0.94684728
C      3.18231785     2.16246903    -1.66261495
H     -0.39286571     4.06513262    -0.63879551
H      1.66978887     4.07622156     1.06161199
H      0.68121583     2.89675732     2.07181469
H      4.02973081     2.09791922    -2.29957424
      11
Molecule      16269 -1237.15750849   O=C1OC2CC12C#N
O     -0.10277277     0.06398506     0.00837773
C     -0.00290463     1.23965209     0.05794131
O     -1.00675303     2.18272266     0.24525194
C     -0.07647502     3.26649402     0.01829536
C      0.93579996     3.28228355     1.09002396
C      1.08824798     2.28970867    -0.09250680
C      2.22674056     2.24782342    -0.94101605
N      3.15408469     2.21496084    -1.63161613
H     -0.38021296     4.06126544    -0.64705687
H      1.66395567     4.08662466     1.06596341
H      0.68596458     2.89317621     2.07108686
      13
Molecule      16270 -1349.38757703   N=C1OC2CC12C=O
N      0.16168718     1.23826262    -0.04475589
C      0.02548850    -0.00089934     0.05219385
O      0.98250376    -1.02293527     0.08922623
C     -0.05739163    -2.01938321     0.00207913
C     -0.92822153    -1.97394987     1.18166802
C     -1.14501585    -0.92673682     0.06958615
C     -2.41175909    -0.82515027    -0.67699457
O     -3.25560672    -1.69087165    -0.68237759
H      1.14507271     1.51070424    -0.07908587
H      0.06309988    -2.81475621    -0.72024482
H     -1.73785483    -2.69671876     1.20818894
H     -0.52798834    -1.64924992     2.13618832
H     -2.52943917     0.11362434    -1.25515503
      14
Molecule      16271 -1478.12553716   O=CC12CC1CC2=O
O     -0.96119367     1.23797504    -0.19550427
C      0.15345636     0.88480485     0.11521077
C      1.34438065     1.75165334     0.03505411
C      1.19900872     3.28088113     0.01845875
C      1.80269732     2.67504771    -1.17379001
C      3.27431567     2.31725900    -0.91695885
C      2.78232033     1.36245495     0.20390423
O      3.31715888     0.48556093     0.82134891
H      0.36021173    -0.14591140     0.47003269
H      0.15700210     3.57532352    -0.05497520
H      1.80403136     3.86257876     0.70802928
H      1.31165604     2.65818218    -2.13728710
H      3.75191153     1.74615672    -1.71721111
H      3.92640255     3.14567348    -0.62589303
      13
Molecule      16272 -1361.75892621   O=CC12CC1NC2=O
O     -0.22981669     0.02277806     0.12700063
C     -0.05825734     1.21096050     0.03292391
C      1.25844174     1.86947959     0.00101263
C      1.44493098     3.35956365     0.35981549
C      1.76537155     2.91334799    -1.01575750
N      3.03210404     2.19045070    -1.09534661
C      2.66054019     1.25831421    -0.10559134
O      3.26433333     0.37610053     0.42445508
H     -0.91644472     1.91954541    -0.04566932
H      0.51357308     3.90366872     0.49741449
H      2.23852104     3.62832868     1.04995919
H      1.25559537     3.23912541    -1.91287414
H      3.93995573     2.64035306    -1.12921214
      12
Molecule      16273 -1296.67301657   O=CC12CC1OC2=O
O     -0.21411499     0.00984694     0.09532133
C     -0.06677055     1.19977881    -0.00869503
C      1.23785074     1.88494250    -0.00905047
C      1.39731915     3.38443374     0.35856172
C      1.81129570     2.93056799    -0.97372873
O      3.11529772     2.31707409    -0.91420978
C      2.62802588     1.29272118    -0.09324673
O      3.21520029     0.34136961     0.28897676
H     -0.93370167     1.89112788    -0.12258595
H      0.44931536     3.91172847     0.42632772
H      2.14543206     3.66484450     1.09213521
H      1.44651130     3.24403724    -1.94143783
      13
Molecule      16274 -1346.56127438   O=CC12CN1CC2=O
O     -0.22784559     0.00945187     0.15701375
C     -0.00838255     1.13476358    -0.20673056
C      1.27652047     1.84375543    -0.00167610
C      1.32135791     3.31112012     0.34526234
N      1.78030381     2.94193001    -0.97097805
C      3.19133873     2.44175314    -0.78160705
C      2.67867717     1.29385290     0.11502857
O      3.15499322     0.29139316     0.54907146
H     -0.76596005     1.74770097    -0.74604407
H      0.36410888     3.82552609     0.35889970
H      2.03114147     3.64170597     1.10151342
H      3.59928518     2.06405809    -1.72223422
H      3.87219534     3.17939410    -0.34839278
      13
Molecule      16275 -1349.44970046   O=CC12NC1CC2=O
O     -0.96303460     1.31657717    -0.16870014
C      0.14319866     0.88133287     0.06744593
C      1.35507608     1.71220686    -0.00990939
N      1.21766631     3.20998421    -0.03259686
C      1.78435345     2.59321625    -1.20084688
C      3.27398521     2.35760105    -0.90951324
C      2.81567221     1.40019255     0.22692943
O      3.37372110     0.56683351     0.87719745
H      0.31126172    -0.17836901     0.34037145
H      0.21600584     3.35459076    -0.19295817
H      1.29133432     2.59679338    -2.16484920
H      3.81304655     1.80517371    -1.68315634
H      3.83391846     3.24757246    -0.61629233
      12
Molecule      16276 -1281.37119817   O=CC12OC1CC2=O
O     -0.22989831    -0.00675613     0.18543950
C     -0.03889062     1.18000107     0.13043151
C      1.30222462     1.79092635    -0.01652598
O      1.44982637     3.18778333     0.34252167
C      1.75665679     2.84583536    -0.98860323
C      3.20406434     2.33472268    -1.00611307
C      2.73517769     1.23102767    -0.01096417
O      3.24922197     0.26633219     0.45759729
H     -0.85992915     1.92839997     0.17258383
H      1.17542285     3.29542845    -1.78483369
H      3.51929300     1.88276203    -1.95117027
H      3.95550005     3.04648219    -0.65971214
      18
Molecule      16277 -1801.71146251   CC1CC2CC12C#C
C     -0.10877079     1.56761455     0.05338753
C      0.07163984     0.05696948     0.00275116
C      1.17221288    -0.56651318    -0.92359257
C      1.77334686    -1.29219113     0.28305916
C      2.18746491    -0.30360822     1.32492549
C      0.71669303    -0.65355458     1.21847938
C     -0.01224134    -1.22491094     2.29804135
C     -0.65729204    -1.69739956     3.19894575
H      0.83262698     2.08462670     0.26612653
H     -0.48529670     1.94667204    -0.90311724
H     -0.82746306     1.84730797     0.83102547
H     -0.88950523    -0.41936907    -0.20932559
H      0.75439041    -1.23481723    -1.67886102
H      1.84380792     0.14298131    -1.41933576
H      2.12206127    -2.31722310     0.29635156
H      2.67977713    -0.71517480     2.19906888
H      2.53520442     0.68610866     1.03852608
H     -1.21893353    -2.11579753     3.99634177
      17
Molecule      16278 -1719.67338457   CC1CC2CC12C#N
C     -0.11008660     1.57059239     0.05009906
C      0.06613929     0.05968913     0.00783899
C      1.16399575    -0.57118334    -0.91823004
C      1.77236523    -1.29093990     0.28953679
C      2.19506362    -0.30439125     1.32775879
C      0.72220985    -0.64213238     1.22143299
C      0.00153841    -1.22108684     2.30624097
N     -0.60555524    -1.68633640     3.17611091
H      0.83234464     2.08734275     0.25796837
H     -0.48506187     1.94027998    -0.91022716
H     -0.82913384     1.85858681     0.82399901
H     -0.89561442    -0.41766661    -0.19690791
H      0.74332029    -1.24498998    -1.66622493
H      1.83457646     0.13442481    -1.41913777
H      2.10771900    -2.31988501     0.31123568
H      2.68976678    -0.71661127     2.20019628
H      2.53666352     0.68691591     1.04274731
      17
Molecule      16279 -1676.44362974   CC1CC2NC12C#C
C     -0.06081073     1.56524055     0.06859702
C      0.04717986     0.05216380    -0.02894737
C      1.16497536    -0.57806252    -0.94123016
C      1.71924568    -1.30353269     0.28569500
N      2.09170149    -0.25601714     1.25341381
C      0.66659263    -0.70225320     1.17279376
C     -0.01213407    -1.23626611     2.29981904
C     -0.61463289    -1.67085062     3.24771627
H      0.89948253     1.99790462     0.36045361
H     -0.35685612     1.99714450    -0.89353911
H     -0.81095404     1.85778023     0.81125360
H     -0.92129241    -0.39378165    -0.27133921
H      0.75931078    -1.24897148    -1.70082363
H      1.86075569     0.12602059    -1.40442506
H      2.16075510    -2.29137767     0.33748888
H      2.49257011    -0.71830325     2.06951702
H     -1.14180067    -2.05894228     4.08374083
      16
Molecule      16280 -1592.92525697   CC1CC2NC12C#N
C     -0.06447250     1.56778686     0.06859593
C      0.04357652     0.05442867    -0.01708702
C      1.15247931    -0.58569420    -0.93535151
C      1.72386413    -1.30198384     0.29019307
N      2.10704736    -0.25310142     1.24847091
C      0.68277855    -0.68665696     1.18019132
C      0.01915328    -1.23249174     2.31580744
N     -0.53894747    -1.66870628     3.23215001
H      0.89609377     2.00570238     0.35112863
H     -0.36466501     1.98684611    -0.89747070
H     -0.81283792     1.86705007     0.80992002
H     -0.92613470    -0.39640830    -0.24358879
H      0.73761114    -1.26399697    -1.68259767
H      1.84382946     0.11295573    -1.41163493
H      2.15269486    -2.29449569     0.34921130
H      2.52454253    -0.70532289     2.06204495
      16
Molecule      16281 -1613.11349160   CC1CC2OC12C#C
C     -0.05890572     1.55452701     0.08246338
C      0.03949076     0.04305081    -0.04512444
C      1.16908974    -0.57048547    -0.95444389
C      1.71844949    -1.29042075     0.27965733
O      2.03490125    -0.29311137     1.25060142
C      0.66152988    -0.72224207     1.15134427
C      0.00282740    -1.21886816     2.30947729
C     -0.60540803    -1.61630300     3.26808991
H      0.90339265     1.97365097     0.38897294
H     -0.34316051     2.00895544    -0.87243035
H     -0.81068035     1.83885408     0.82631553
H     -0.92866002    -0.39686561    -0.30105762
H      0.77742096    -1.24560613    -1.71839756
H      1.86362393     0.13896976    -1.41128563
H      2.24097875    -2.23731139     0.35436199
H     -1.12980138    -1.97268016     4.12002598
      15
Molecule      16282 -1528.51329250   CC1CC2OC12C#N
C     -0.06393561     1.55871669     0.07884542
C      0.03536845     0.04682931    -0.03952326
C      1.16091939    -0.57585335    -0.95097447
C      1.71645295    -1.29480028     0.28140858
O      2.04003909    -0.29883274     1.25209786
C      0.67065466    -0.70934665     1.15227382
C      0.02082229    -1.21617516     2.32027763
N     -0.55319284    -1.61610246     3.24134908
H      0.89749352     1.98327966     0.38022894
H     -0.34938715     2.00192143    -0.88049751
H     -0.81671528     1.84753009     0.81946701
H     -0.93278891    -0.39847946    -0.28522770
H      0.76341242    -1.25385507    -1.70850522
H      1.85591797     0.12892309    -1.41270964
H      2.22391306    -2.24848319     0.36351014
      17
Molecule      16283 -1673.81750262   CC1CN2CC12C#C
C     -0.03589945     1.62265608    -0.02102146
C      0.06024218     0.10469183     0.03843707
C      1.09733743    -0.66172607    -0.82650035
N      1.66039347    -1.40027372     0.36019014
C      2.20198982    -0.35703152     1.23602030
C      0.72999028    -0.55405611     1.25837679
C      0.02786182    -1.06606150     2.38754542
C     -0.59949272    -1.46233399     3.33520633
H      0.93922281     2.09957859     0.12053477
H     -0.42691043     1.94824915    -0.99103170
H     -0.71035391     2.00058277     0.75464429
H     -0.93113151    -0.33383687    -0.10124988
H      0.65788185    -1.36515271    -1.53528714
H      1.84630794    -0.05180086    -1.34449418
H      2.75532381    -0.75351391     2.08116061
H      2.62452075     0.54368960     0.79413116
H     -1.14365666    -1.82233880     4.17287424
      16
Molecule      16284 -1590.16170527   CC1CN2CC12C#N
C     -0.04116289     1.62506512    -0.01852486
C      0.05495889     0.10779350     0.04282752
C      1.09288108    -0.65980404    -0.82347953
N      1.65846745    -1.39504096     0.36779034
C      2.20900306    -0.35759130     1.24238934
C      0.73638407    -0.54949668     1.25545209
C      0.03668290    -1.07601366     2.38835012
N     -0.55890130    -1.46524223     3.30100924
H      0.93358209     2.10301996     0.12043672
H     -0.43240070     1.94436906    -0.99012683
H     -0.71668998     2.00526501     0.75464957
H     -0.93537937    -0.33344681    -0.09328317
H      0.65444065    -1.36703167    -1.52815511
H      1.84191778    -0.05088496    -1.34044263
H      2.76097693    -0.75779096     2.08649001
H      2.62526506     0.54744301     0.80557112
      16
Molecule      16285 -1591.52402832   CC1NC2CC12C#N
C     -0.11103271     1.55088798     0.01708640
C      0.08839611     0.04736206     0.02558218
N      1.19895140    -0.47519707    -0.85220061
C      1.72777720    -1.26541468     0.26721761
C      2.22450229    -0.34456609     1.32184476
C      0.72920794    -0.63253217     1.25827524
C      0.00518725    -1.19208204     2.34536321
N     -0.60072385    -1.64993910     3.22048429
H      0.81563439     2.07683125     0.26129119
H     -0.43574001     1.88524649    -0.97340225
H     -0.87910488     1.83782781     0.74283399
H     -0.85404032    -0.46374926    -0.19790352
H      0.82524284    -1.06942180    -1.58421946
H      2.03019100    -2.30067328     0.16983092
H      2.72012639    -0.80918834     2.16704907
H      2.59401122     0.63678073     1.04149316
      16
Molecule      16286 -1610.93352371   CC1OC2CC12C#C
C     -0.06021272     1.56051290    -0.00472053
C      0.09779647     0.05711388     0.03912237
O      1.15694902    -0.45606189    -0.82515705
C      1.70688144    -1.20828889     0.24776984
C      2.21173372    -0.31767486     1.32723444
C      0.71849192    -0.63816953     1.26730957
C     -0.00836334    -1.23561719     2.32898545
C     -0.64820987    -1.72576159     3.22353307
H      0.85406996     2.07291907     0.30545132
H     -0.30563351     1.88263880    -1.02159224
H     -0.87640223     1.86762886     0.65739151
H     -0.84192551    -0.44101096    -0.22730297
H      2.02547633    -2.22602971     0.05541142
H      2.72174029    -0.81097722     2.14780934
H      2.57391358     0.67542588     1.07939280
H     -1.20786192    -2.16323925     4.01247598
      15
Molecule      16287 -1527.89519567   CC1OC2CC12C#N
C     -0.06436140     1.56174440    -0.00655850
C      0.09215871     0.05949883     0.04427084
O      1.14965602    -0.46103517    -0.81850097
C      1.70570922    -1.20658824     0.25159581
C      2.21783518    -0.32050145     1.32940680
C      0.72328014    -0.62681828     1.27207238
C      0.00438719    -1.23551704     2.33576043
N     -0.59634882    -1.72252561     3.19780709
H      0.84907212     2.07577323     0.30256574
H     -0.30645704     1.87529690    -1.02658158
H     -0.88291951     1.87327499     0.65019252
H     -0.84661439    -0.44255525    -0.21564160
H      2.01136994    -2.22978644     0.06882528
H      2.73019709    -0.81790626     2.14605509
H      2.57608284     0.67467055     1.08686293
      16
Molecule      16288 -1586.88296829   CN1CC2CC12C#N
C     -0.19698106     1.45670470     0.07107717
N      0.10992051     0.03842341     0.01291805
C      1.18914756    -0.44908758    -0.89332927
C      1.85526000    -1.17515846     0.27786232
C      2.20417696    -0.19071203     1.35501602
C      0.75138747    -0.58833749     1.16612125
C     -0.02288672    -1.18865700     2.20969358
N     -0.64610790    -1.66347039     3.06139014
H      0.67311554     2.10156343     0.28270599
H     -0.62712729     1.76894013    -0.88547310
H     -0.94757747     1.62785519     0.84872334
H      0.79445813    -1.10263343    -1.67660705
H      1.79977289     0.33847561    -1.35347752
H      2.21608986    -2.19415887     0.27310396
H      2.68218437    -0.60840286     2.23452619
H      2.51659105     0.81832244     1.10115442
      15
Molecule      16289 -1472.15541207   NC1CC2NC12C#N
N      0.11552639     1.46063239    -0.02092510
C      0.05605064     0.02673959     0.04910696
C      0.22704307    -0.60705146     1.47697153
C     -1.13300394    -1.28668600     1.32245631
N     -2.11427251    -0.20713385     1.11118385
C     -1.32328715    -0.70753225    -0.04754444
C     -1.94553261    -1.25838216    -1.20147715
N     -2.42336684    -1.68895463    -2.16517880
H     -0.00132711     1.78502764    -0.97586460
H     -0.64054998     1.85633718     0.53156804
H      0.76290767    -0.40697380    -0.66153521
H      1.06492383    -1.30419176     1.52658168
H      0.29125484     0.11019948     2.29753631
H     -1.44430119    -2.25903178     1.68192588
H     -3.04296337    -0.62466294     1.05493901
      14
Molecule      16290 -1407.16927644   NC1CC2OC12C#N
N      0.12510926     1.45171499    -0.03742109
C      0.08153439     0.01845403     0.05250299
C      0.22888495    -0.59121838     1.49508096
C     -1.12918242    -1.27003530     1.31954135
O     -2.08796516    -0.24207791     1.04901390
C     -1.29535608    -0.72267418    -0.04557903
C     -1.95179672    -1.23665120    -1.20422027
N     -2.42424859    -1.63386113    -2.18292857
H      0.01897741     1.76413746    -0.99767472
H     -0.63860170     1.85162506     0.50107530
H      0.80422129    -0.42041799    -0.63976930
H      1.06458078    -1.28916986     1.57204496
H      0.27661912     0.13505819     2.30880928
H     -1.50523533    -2.19890018     1.73004551
      15
Molecule      16291 -1468.64826165   NC1CN2CC12C#N
N      0.21460518     1.49489036     0.00854197
C     -0.00548731     0.07309760     0.03097161
C      0.15532270    -0.67635840     1.37917968
N     -1.16479889    -1.39140895     1.22869944
C     -2.17873440    -0.33711715     1.22496891
C     -1.42305488    -0.55974244    -0.03365892
C     -2.02238169    -1.08875738    -1.21956578
N     -2.47637043    -1.47170477    -2.21318302
H      0.11733641     1.86924679    -0.92970221
H     -0.44448859     1.98759682     0.60262212
H      0.62379852    -0.38339748    -0.73608032
H      0.97895676    -1.39018748     1.40071767
H      0.20039586    -0.04317394     2.27098977
H     -3.19602895    -0.71290281     1.25826532
H     -2.00745864     0.57261326     1.79895015
      16
Molecule      16292 -1615.43402162   OC1CC2CC12C#C
O     -0.10045552     1.44106280    -0.07106482
C     -0.01064459     0.04017920     0.04250820
C      0.24368831    -0.58535467     1.45998296
C     -1.11118622    -1.28831558     1.36756405
C     -2.19782456    -0.27971011     1.18725573
C     -1.37370528    -0.65758791    -0.02727656
C     -1.93687293    -1.23056030    -1.20071624
C     -2.39102760    -1.71695800    -2.20424067
H      0.79071329     1.80425478    -0.05089770
H      0.67567407    -0.37919655    -0.70306313
H      1.09904620    -1.26419136     1.47015940
H      0.34411307     0.13704218     2.27614116
H     -1.31378808    -2.31130777     1.65717409
H     -3.20959558    -0.66882484     1.17211902
H     -2.09698051     0.72004145     1.59954826
H     -2.79836626    -2.14159798    -3.08762971
      15
Molecule      16293 -1533.17380533   OC1CC2CC12C#N
O     -0.10461535     1.43835098    -0.07848566
C     -0.01061983     0.04116411     0.03286669
C      0.24440929    -0.58835417     1.45007060
C     -1.11510659    -1.28563625     1.36544673
C     -2.20216490    -0.27857294     1.19039644
C     -1.37661343    -0.65019493    -0.02442791
C     -1.94843750    -1.23097088    -1.19324670
N     -2.39421341    -1.71044564    -2.14836501
H      0.78496371     1.80514710    -0.10359839
H      0.67088837    -0.38061742    -0.71498790
H      1.09504290    -1.27234623     1.45566995
H      0.34976018     0.13230875     2.26596797
H     -1.31910157    -2.31089980     1.64453649
H     -3.21405141    -0.66745290     1.17861201
H     -2.09879388     0.72406414     1.59338715
      15
Molecule      16294 -1492.03491205   OC1CC2NC12C#C
O      0.05070554     1.40100930    -0.08737091
C      0.08645826     0.01231543     0.01628998
C      0.30527120    -0.63440659     1.44037470
C     -1.07512475    -1.27287410     1.32168244
N     -2.02462426    -0.15997495     1.11685779
C     -1.28107208    -0.71594494    -0.05768079
C     -1.94670252    -1.24570903    -1.19281441
C     -2.48829911    -1.68329477    -2.17501479
H     -0.69049450     1.68561439     0.46508747
H      0.79817113    -0.35767304    -0.72355945
H      1.12256233    -1.35858644     1.44553430
H      0.42814799     0.07397993     2.26291217
H     -1.41376335    -2.22480918     1.71078176
H     -2.96740530    -0.54518846     1.07904242
H     -2.96543366    -2.07121242    -3.04072932
      14
Molecule      16295 -1407.81561119   OC1CC2NC12C#N
O      0.05620672     1.39900083    -0.09936511
C      0.07723869     0.01431555     0.00701533
C      0.30484681    -0.64019093     1.42712484
C     -1.07976845    -1.27397401     1.32382334
N     -2.02929486    -0.16132871     1.13645515
C     -1.29813916    -0.70067919    -0.04621093
C     -1.98216779    -1.23893331    -1.17191199
N     -2.51996761    -1.67596167    -2.09960700
H     -0.65618202     1.70628975     0.47779767
H      0.77377486    -0.36685784    -0.74120529
H      1.11921259    -1.36688596     1.42090980
H      0.43609108     0.06352147     2.25160315
H     -1.41466145    -2.23261632     1.69830471
H     -2.97628514    -0.53803726     1.11577099
      14
Molecule      16296 -1427.37696387   OC1CC2OC12C#C
O      0.06984743     1.38888465    -0.12277176
C      0.10352002     0.00277687     0.01478598
C      0.30646858    -0.61177616     1.45533453
C     -1.07398386    -1.24904420     1.32403702
O     -2.00541187    -0.18938417     1.07514585
C     -1.26763906    -0.72407375    -0.04979985
C     -1.97039463    -1.21766567    -1.18083807
C     -2.51691095    -1.62255805    -2.17262880
H     -0.66099703     1.69867612     0.42796747
H      0.82197757    -0.38471247    -0.71006139
H      1.12512363    -1.33428787     1.49045434
H      0.41272610     0.11019114     2.26830545
H     -1.46845150    -2.15679621     1.76465916
H     -3.00906492    -1.98248838    -3.04228592
      13
Molecule      16297 -1342.03316605   OC1CC2OC12C#N
O      0.08199989     1.38560934    -0.13654139
C      0.10058377     0.00429143     0.00899127
C      0.30639519    -0.61550901     1.44864294
C     -1.07276312    -1.25735840     1.32339848
O     -2.01070443    -0.20084372     1.08513358
C     -1.27568781    -0.71200381    -0.03945900
C     -1.99582034    -1.21360599    -1.16598296
N     -2.53003298    -1.61775642    -2.10872205
H     -0.62116772     1.72168080     0.43418613
H      0.80778809    -0.39726925    -0.71900770
H      1.12693133    -1.33525273     1.47870155
H      0.41032713     0.10327583     2.26399688
H     -1.46222243    -2.17481285     1.74670502
      15
Molecule      16298 -1487.95798303   OC1CN2CC12C#C
O      0.09052338     1.46698919     0.20482816
C     -0.00993986     0.07290959     0.05787256
C      0.18905387    -0.71419045     1.36752579
N     -1.14647295    -1.40094638     1.24623600
C     -2.13417697    -0.31812784     1.26012310
C     -1.41747550    -0.55291552    -0.01858608
C     -2.02806695    -1.04725179    -1.20505777
C     -2.51294322    -1.42649242    -2.23957036
H     -0.08166520     1.87830445    -0.64914377
H      0.62572643    -0.29845627    -0.75448158
H      0.99732341    -1.44543352     1.33071506
H      0.28605503    -0.09739970     2.26586429
H     -3.15747216    -0.67480529     1.31191894
H     -1.92552627     0.59214573     1.81855572
H     -2.94946625    -1.77446678    -3.14292293
      14
Molecule      16299 -1404.04804434   OC1CN2CC12C#N
O      0.09190822     1.46802027     0.20511780
C     -0.00388544     0.07904539     0.05261517
C      0.18951893    -0.71272733     1.36263185
N     -1.15077901    -1.39487446     1.23689341
C     -2.14099336    -0.31653153     1.25704354
C     -1.41344034    -0.54781574    -0.01596885
C     -2.02614799    -1.05436843    -1.20382073
N     -2.49383751    -1.42223185    -2.19662182
H     -0.01023289     1.88614316    -0.65682881
H      0.63056237    -0.29319129    -0.75940917
H      0.99367778    -1.44771691     1.32551933
H      0.28367506    -0.09880370     2.26224518
H     -3.16351884    -0.67518338     1.30642142
H     -1.93262347     0.59782081     1.80766892
      18
Molecule      16300 -1778.21186041   CC1CC2CC12C=O
C     -0.11354611     1.60149442    -0.16520234
C      0.05144184     0.09370916    -0.01802945
C      1.16446263    -0.63709788    -0.84724736
C      1.74262223    -1.22695177     0.44235640
C      2.14275215    -0.16151093     1.39340926
C      0.66421364    -0.46050234     1.28038688
C     -0.07742582    -1.03620135     2.41036621
O      0.42707013    -1.53072824     3.39400293
H      0.82761218     2.13193343     0.01220136
H     -0.45410508     1.85963766    -1.17382511
H     -0.85209101     1.98723552     0.54603985
H     -0.91179019    -0.39693219    -0.19716725
H      0.76279583    -1.38378896    -1.53435309
H      1.85017709     0.01360627    -1.40059252
H      2.02285699    -2.26170617     0.59605933
H      2.57185577    -0.50038351     2.33003199
H      2.52182665     0.78861049     1.02617354
H     -1.18586941    -1.01269936     2.28876994
      17
Molecule      16301 -1653.70205908   CC1CC2NC12C=O
C     -0.07116769     1.60676456    -0.14700343
C      0.02705428     0.09105302    -0.05227877
C      1.16016486    -0.64276221    -0.86346463
C      1.68863811    -1.23056495     0.44685269
N      2.03947443    -0.12334819     1.32104156
C      0.61060165    -0.50633295     1.23952195
C     -0.05827545    -1.07087968     2.41482888
O      0.53291776    -1.46402029     3.39887426
H      0.88247967     2.06746982     0.12341625
H     -0.32878321     1.91810384    -1.16484408
H     -0.84268308     1.99580893     0.52653552
H     -0.93957270    -0.37642065    -0.26779384
H      0.77119277    -1.39278570    -1.55427786
H      1.87066273     0.00423732    -1.38419939
H      2.06147212    -2.23138026     0.63061526
H      2.37059805    -0.51396018     2.20597310
H     -1.16505502    -1.14124641     2.33893357
      16
Molecule      16302 -1586.53407303   CC1CC2OC12C=O
C     -0.08247055     1.58986483    -0.15456728
C      0.01642945     0.07521330    -0.04820332
C      1.14136759    -0.66410419    -0.86514181
C      1.69659166    -1.20141702     0.45633291
O      2.00894286    -0.09948686     1.28847556
C      0.63826220    -0.50017342     1.24458018
C     -0.02909789    -0.95526853     2.48479414
O      0.53529236    -1.23665969     3.51147093
H      0.87587502     2.05204045     0.09772362
H     -0.35196530     1.89279963    -1.17152008
H     -0.84344808     1.98710808     0.52572876
H     -0.95242100    -0.39856731    -0.23820961
H      0.74837157    -1.44151046    -1.52350532
H      1.83549726    -0.02881303    -1.42100517
H      2.18732202    -2.14322824     0.67555842
H     -1.13503907    -1.04184466     2.38073116
      17
Molecule      16303 -1648.42972452   CC1CN2CC12C=O
C     -0.06904956     1.62150216    -0.21317170
C      0.04764372     0.11705263    -0.00310441
C      1.12661404    -0.69939236    -0.76604739
N      1.65342719    -1.33292739     0.49833354
C      2.15676662    -0.23380328     1.31104551
C      0.68162690    -0.41321784     1.28546408
C     -0.04896371    -0.92680744     2.46805495
O      0.47669411    -1.45509322     3.41736445
H      0.89187022     2.12632738    -0.07305296
H     -0.41844486     1.84632673    -1.22652703
H     -0.78363098     2.06206899     0.49059421
H     -0.93290551    -0.35026014    -0.14400042
H      0.73135034    -1.46392665    -1.43617844
H      1.88716608    -0.11420663    -1.29497285
H      2.64385989    -0.56747526     2.22156016
H      2.60130524     0.63267907     0.82500972
H     -1.15394343    -0.79094019     2.42047389
      16
Molecule      16304 -1587.30904722   CC1OC2CC12C=O
C     -0.05161362     1.57199591    -0.22871052
C      0.07827589     0.08533556     0.02202474
O      1.14337058    -0.54944088    -0.75483537
C      1.66985233    -1.16161108     0.40816912
C      2.15866236    -0.18103819     1.39956033
C      0.66120134    -0.44356050     1.33777447
C     -0.08296083    -1.03882872     2.45199348
O      0.42136798    -1.50532940     3.44869860
H      0.85977266     2.10865045     0.04658120
H     -0.25308234     1.75780604    -1.28814095
H     -0.88558827     1.97819996     0.35343075
H     -0.86527421    -0.42914667    -0.20581248
H      1.93379999    -2.21225566     0.36710793
H      2.60880945    -0.59920252     2.29389491
H      2.55422787     0.77150691     1.06219694
H     -1.18777329    -1.05590524     2.30678711
      17
Molecule      16305 -1647.51607073   CN1CC2CC12C=O
C     -0.17789619     1.49954336    -0.12174224
N      0.08545663     0.07557098     0.00053211
C      1.17130843    -0.52485442    -0.82564439
C      1.81175042    -1.12616751     0.42749283
C      2.15287888    -0.05442849     1.40788283
C      0.69348379    -0.41958401     1.23237339
C     -0.11691546    -1.01042776     2.31207245
O      0.33404470    -1.46439408     3.33844629
H      0.71053128     2.13894192     0.02061871
H     -0.58887790     1.70768257    -1.11477466
H     -0.92864586     1.79199695     0.61931121
H      0.78410572    -1.25574674    -1.54196594
H      1.79972257     0.20127870    -1.35894921
H      2.12116127    -2.15520893     0.55128083
H      2.57038590    -0.39657774     2.34857890
H      2.50591361     0.91352321     1.06300806
H     -1.20638780    -1.02980566     2.08661458
      16
Molecule      16306 -1592.25382183   OC1CC2CC12C=O
O      0.11497842     1.47021824     0.03480450
C      0.03347186     0.06369944     0.05864398
C      0.17994287    -0.67623116     1.43667666
C     -1.23806286    -1.22634395     1.27193876
C     -2.22236140    -0.12752919     1.13712116
C     -1.39005210    -0.45522234    -0.08508737
C     -2.00192355    -0.98386373    -1.31137030
O     -3.09726701    -1.49538526    -1.37210873
H      1.03494522     1.72402230     0.16254192
H      0.69220034    -0.38683546    -0.69781500
H      0.96032443    -1.43959674     1.42886448
H      0.32391682    -0.01831303     2.29922674
H     -1.54072105    -2.25462456     1.42306180
H     -3.25853150    -0.42894548     1.03014800
H     -2.05391576     0.82602507     1.62847195
H     -1.35588864    -0.90317583    -2.21615731
      15
Molecule      16307 -1468.80325649   OC1CC2NC12C=O
O      0.26547841     1.41819230    -0.00486607
C      0.13362057     0.02861180     0.03079133
C      0.24167111    -0.70909372     1.42324014
C     -1.18723485    -1.21252571     1.22826352
N     -2.03961809    -0.04304808     1.06122096
C     -1.29001716    -0.52789515    -0.12458843
C     -2.02028912    -1.05211314    -1.28513114
O     -3.19192758    -1.36201197    -1.24814909
H     -0.45332043     1.76905899     0.53752764
H      0.82943969    -0.38437653    -0.70405001
H      0.99192316    -1.50197345     1.42257013
H      0.38928939    -0.05622301     2.28665089
H     -1.60516841    -2.17777561     1.48678036
H     -3.00104212    -0.35988245     0.92063321
H     -1.41715689    -1.17143905    -2.20975376
      14
Molecule      16308 -1402.95178530   OC1CC2OC12C=O
O      0.51723594     1.04988695    -0.32370042
C      0.08332354    -0.24517251    -0.03925747
C      0.15048715    -0.75548068     1.45428053
C     -1.36918799    -0.91849722     1.41929948
O     -1.93920759     0.33909540     1.08077843
C     -1.43956344    -0.46857958    -0.00319581
C     -2.38750259    -0.89198936    -1.05175944
O     -2.04484627    -1.25792650    -2.14863231
H     -0.02239301     1.64893706     0.20726157
H      0.58078587    -0.92217112    -0.73531042
H      0.69112118    -1.69875890     1.55535242
H      0.52061247    -0.03408798     2.18648750
H     -2.00614340    -1.62766480     1.93547341
H     -3.45217506    -0.86224431    -0.73295580
      15
Molecule      16309 -1461.86990436   OC1CN2CC12C=O
O      0.29217404     1.43694691     0.27671746
C      0.05240184     0.06356919     0.08011372
C      0.12511925    -0.76952003     1.37488470
N     -1.25803757    -1.33810095     1.17237821
C     -2.15937675    -0.19654288     1.18844464
C     -1.39451100    -0.41358480    -0.06915223
C     -2.04448886    -0.89088214    -1.30960126
O     -3.13653459    -1.40208688    -1.35565853
H      0.19242390     1.89348681    -0.56548070
H      0.69095652    -0.34934602    -0.71288478
H      0.86999294    -1.56557690     1.36347453
H      0.22309616    -0.17765951     2.28936205
H     -3.20565781    -0.48003550     1.14117360
H     -1.91822207     0.67250556     1.79692367
H     -1.43832212    -0.73972374    -2.23319984
      18
Molecule      16310 -1784.94691954   CCC12CC1CC2=O
C     -0.25705983     1.53474059    -0.05269387
C      0.08700578     0.04419691     0.08274825
C      0.79652811    -0.48981290    -1.13234901
C      0.06522254    -0.96088184    -2.38798469
C      0.97936462    -1.92336313    -1.71804620
C      2.42415047    -1.61959949    -2.14147954
C      2.22977637    -0.22384493    -1.48888966
O      2.99725026     0.64518180    -1.17715329
H      0.65137044     2.12140034    -0.21427340
H     -0.92788736     1.70902221    -0.90035043
H     -0.74959909     1.90592025     0.85107779
H      0.72393854    -0.10260720     0.96370282
H     -0.82554049    -0.53987074     0.25526086
H     -0.99907439    -1.10815216    -2.22973582
H      0.31531720    -0.55758859    -3.36608152
H      0.64147358    -2.84618570    -1.26514290
H      3.18883839    -2.18129202    -1.59730304
H      2.64271507    -1.66060554    -3.21285692
      17
Molecule      16311 -1671.06963865   CCC12CC1NC2=O
C     -0.20257915     1.51833502    -0.00697510
C      0.04380799     0.00492127     0.07719029
C      0.77750876    -0.51302381    -1.12761265
C      0.10483000    -0.94972216    -2.43822331
C      0.98824187    -1.90601972    -1.69815175
N      2.40690829    -1.60373484    -1.91857548
C      2.24584493    -0.27534099    -1.47232159
O      3.01163774     0.64513393    -1.40812258
H      0.74376393     2.05416227    -0.12187348
H     -0.83453786     1.76572382    -0.86616269
H     -0.69923282     1.88442441     0.89642714
H      0.62621060    -0.22242322     0.97848435
H     -0.90951286    -0.52781807     0.18091096
H     -0.96744888    -1.10868701    -2.35245206
H      0.42648173    -0.54342820    -3.39320995
H      0.68319409    -2.85794156    -1.28393705
H      2.90229942    -1.83629795    -2.77289687
      17
Molecule      16312 -1656.53275429   CCC12CC1OC2=N
C     -0.24404272     1.53400312    -0.00685948
C      0.06714530     0.03327565     0.08088541
C      0.76956644    -0.47601341    -1.14608438
C      0.06243292    -0.93381171    -2.43353799
C      1.00790159    -1.84694568    -1.74082567
O      2.36803868    -1.49384544    -2.11596046
C      2.20821704    -0.25203713    -1.49940474
N      3.04067717     0.65824311    -1.27737482
H      0.67698101     2.10713120    -0.14337886
H     -0.90521397     1.74947580    -0.85254987
H     -0.73589593     1.88303861     0.90593772
H      0.69517525    -0.16048463     0.95856006
H     -0.85876649    -0.53657916     0.22545318
H     -0.99450653    -1.14367894    -2.29384621
H      0.33074425    -0.52121547    -3.40113427
H      0.83937809    -2.84756066    -1.36730610
H      3.96332802     0.41672982    -1.64305090
      16
Molecule      16313 -1606.81831661   CCC12CC1OC2=O
C      0.06414256     1.53427885     0.19104521
C      0.04412985     0.02371024    -0.08241474
C     -1.35105222    -0.53530188    -0.07809793
C     -2.11331399    -0.99975891     1.18025043
C     -1.94878828    -1.91718583     0.02640913
O     -2.96479349    -1.60455516    -0.96911837
C     -2.39008939    -0.35175877    -1.16019883
O     -2.67868080     0.45913215    -1.97915352
H      1.08632204     1.92187754     0.15611063
H     -0.53027614     2.06761436    -0.55615199
H     -0.35215588     1.76116585     1.17773549
H      0.51118440    -0.18080425    -1.05324840
H      0.64323609    -0.50439692     0.66899650
H     -1.46533372    -1.17233266     2.03551594
H     -3.09949869    -0.61204313     1.41510536
H     -1.50605125    -2.90217628    -0.01132962
      17
Molecule      16314 -1658.08709525   CCC12CN1CC2=O
C      0.09697920     1.52248538    -0.21733622
C     -0.11085421     0.02768928     0.06814562
C      0.67428775    -0.42042278     1.26709544
C      2.07902506    -0.93355265     1.22233271
N      1.03998367    -1.87402753     1.62739146
C      0.80988750    -1.57529112     3.08642214
C      0.32022133    -0.16403181     2.70335534
O     -0.32601919     0.68137822     3.25499793
H      1.14740773     1.74203070    -0.43439175
H     -0.49968025     1.83816022    -1.07780197
H     -0.20276956     2.12348067     0.64565610
H     -1.17493219    -0.16989883     0.24316731
H      0.18590677    -0.57596224    -0.79684281
H      2.47914025    -1.11981619     0.22938370
H      2.81512217    -0.60533003     1.95391589
H     -0.00328567    -2.18280390     3.49224748
H      1.69868871    -1.67885160     3.71538968
      17
Molecule      16315 -1656.57416992   CCC12NC1CC2=O
C      0.04193885     1.51192366     0.29862781
C      0.04250634     0.03823644    -0.13534829
C     -1.33885732    -0.54092109    -0.18810925
N     -2.10685839    -0.92057950     1.05497630
C     -1.90647422    -1.92643804     0.00262974
C     -3.04409881    -1.69334657    -1.00024484
C     -2.41263969    -0.28804108    -1.22951975
O     -2.56697387     0.56245298    -2.05767753
H      1.05883317     1.91460368     0.30873615
H     -0.55824269     2.11118754    -0.39141237
H     -0.38131828     1.62833888     1.30118761
H      0.49922844    -0.05057343    -1.12855373
H      0.65996838    -0.56130460     0.54662213
H     -1.39256965    -1.07180425     1.76989003
H     -1.36061042    -2.84395544     0.18032958
H     -2.98396361    -2.29174014    -1.91368640
H     -4.05473931    -1.72751371    -0.58870357
      16
Molecule      16316 -1594.17964840   CCC12OC1CC2=O
C      0.15664387     1.53453610    -0.12175720
C     -0.09915846     0.02478916     0.00038787
C      0.48805954    -0.54219261     1.25183904
O      1.92686424    -0.72481936     1.33948281
C      1.09928654    -1.84715155     1.62786941
C      0.72511715    -1.72326483     3.11065000
C      0.05616422    -0.36972214     2.71224744
O     -0.66127070     0.39951548     3.27902684
H      1.22996245     1.74373203    -0.14501609
H     -0.28911091     1.92893628    -1.03904834
H     -0.27685678     2.06976511     0.72777063
H     -1.17788432    -0.17280161     0.00318158
H      0.32553638    -0.50740521    -0.85800795
H      1.20821086    -2.73565367     1.01792696
H     -0.02880590    -2.43217930     3.46669343
H      1.56623568    -1.68696362     3.80526692
      16
Molecule      16317 -1529.43322138   CNC12CC1OC2=N
C     -0.36976905     1.40342902    -0.01591915
N      0.11267285     0.02155156     0.08742846
C      0.78278453    -0.45004853    -1.05924534
C      0.00708091    -0.91172246    -2.30213325
C      0.94939046    -1.84599680    -1.63738601
O      2.30310814    -1.53964571    -2.06974394
C      2.22451485    -0.28523880    -1.45886762
N      3.10955422     0.57783216    -1.25479071
H      0.42595219     2.13752703    -0.20559605
H     -1.09699974     1.46840828    -0.83117122
H     -0.88079229     1.67060037     0.91315952
H      0.70684710    -0.07759758     0.90363318
H     -1.04474973    -1.07716268    -2.08990865
H      0.24000688    -0.52152634    -3.28764908
H      0.76232744    -2.82941978    -1.23070464
H      4.01100532     0.28760881    -1.63776146
      15
Molecule      16318 -1479.58637920   CNC12CC1OC2=O
C      0.14152605     1.40902145     0.33164501
N      0.02669844     0.02002572    -0.12443526
C     -1.28329526    -0.49380755    -0.13658513
C     -1.97071294    -0.96212920     1.16147793
C     -1.82849141    -1.90048131     0.02460950
O     -2.89157037    -1.64047247    -0.93245558
C     -2.36667572    -0.37461548    -1.19674147
O     -2.70142050     0.38306935    -2.04751902
H      1.19506081     1.70054402     0.31678532
H     -0.43029219     2.12552409    -0.27540426
H     -0.21302086     1.47777540     1.36464749
H      0.46524098    -0.09218255    -1.03170953
H     -1.26179951    -1.08546330     1.97474256
H     -2.95520850    -0.59849836     1.43657271
H     -1.34279372    -2.86416892    -0.01540838
      16
Molecule      16319 -1589.15831762   COC12CC1CC2=O
C      0.03968476     1.36542987     0.26916493
O      0.01783427     0.01657135    -0.19085342
C     -1.22762250    -0.54732021    -0.16264508
C     -1.83643876    -1.09903682     1.12871242
C     -1.61943599    -2.03645131    -0.01351974
C     -2.77429838    -1.87079302    -1.01358584
C     -2.29808900    -0.40179489    -1.21004917
O     -2.54089719     0.43845889    -2.02946190
H      1.07664088     1.70039292     0.20565413
H     -0.59006603     2.00549921    -0.35902334
H     -0.30147995     1.43426211     1.31121800
H     -1.10251356    -1.14818344     1.92717713
H     -2.84230134    -0.83779597     1.44690308
H     -0.93946972    -2.87610550     0.02860408
H     -2.65365706    -2.42901155    -1.94621640
H     -3.78415615    -2.02668064    -0.62371831
      15
Molecule      16320 -1474.50355250   COC12CC1NC2=O
C      0.05866377     1.34462778     0.22219969
O      0.04470599    -0.03508724    -0.13985551
C     -1.20824177    -0.57297710    -0.14702091
C     -1.91057721    -1.08702170     1.12501396
C     -1.61832545    -2.02008630    -0.01730061
N     -2.58367763    -1.83623909    -1.10898878
C     -2.27445489    -0.46421688    -1.24265799
O     -2.71981243     0.39506118    -1.94777544
H      1.10031079     1.66719750     0.17848942
H     -0.54011637     1.94094156    -0.47543894
H     -0.32586587     1.48880533     1.24090945
H     -1.23849779    -1.15312364     1.97670705
H     -2.93516300    -0.81394250     1.36055372
H     -0.98753423    -2.89720020     0.02698227
H     -3.54138940    -2.16725510    -1.05670416
      15
Molecule      16321 -1459.81669338   COC12CC1OC2=N
C     -0.23436161     1.36485308    -0.02220543
O      0.13574699    -0.00801780     0.10706188
C      0.73579084    -0.50831352    -1.00875221
C     -0.03826985    -1.02824333    -2.23429477
C      0.88871095    -1.92698270    -1.48420124
O      2.25161768    -1.66173226    -1.92357517
C      2.18151997    -0.36944878    -1.39771076
N      3.05881499     0.51357336    -1.27017030
H      0.64651335     1.99272734    -0.19529756
H     -0.94701690     1.50414822    -0.84602221
H     -0.70781602     1.64789121     0.91938379
H     -1.09374322    -1.17325260    -2.02178998
H      0.20820040    -0.71936425    -3.24528092
H      0.68664783    -2.88300685    -1.02317597
H      3.96106185     0.20346110    -1.63504105
      14
Molecule      16322 -1409.73641768   COC12CC1OC2=O
C     -0.30446536     1.34520399    -0.03164300
O      0.12705772    -0.00796804     0.11632162
C      0.71639892    -0.51358180    -1.00104153
C     -0.06549773    -1.02520284    -2.23093010
C      0.85583217    -1.92834770    -1.48628116
O      2.21641749    -1.67385417    -1.94120622
C      2.17638029    -0.38887994    -1.40313709
O      3.06389744     0.39288281    -1.31662310
H      0.54317534     2.00762485    -0.24074071
H     -1.04306081     1.43662381    -0.83860323
H     -0.76340282     1.62887841     0.91661288
H     -1.12337633    -1.15336246    -2.01822632
H      0.18490546    -0.71364543    -3.23983612
H      0.65463458    -2.87862100    -1.01442752
      16
Molecule      16323 -1596.12053518   OCC12CC1CC2=O
O      0.00776659     1.49982866     0.24026018
C      0.06917040     0.10759136    -0.02132333
C     -1.31038961    -0.49645769     0.00616379
C     -1.97563257    -1.13731120     1.21625795
C     -1.89635229    -1.94114781    -0.03359850
C     -3.02116479    -1.50452343    -0.99061697
C     -2.36191948    -0.10237885    -0.97789033
O     -2.47717612     0.87811394    -1.66690562
H     -0.57933881     1.87774122    -0.42691144
H      0.53983780    -0.09155103    -0.99727919
H      0.71028189    -0.33369706     0.74884655
H     -1.27187955    -1.39075086     2.00336731
H     -2.93528286    -0.77786376     1.57870852
H     -1.33120902    -2.86007977    -0.11499558
H     -2.96433791    -1.93765651    -1.99327294
H     -4.04536275    -1.59543070    -0.61712458
      15
Molecule      16324 -1480.91481675   OCC12CC1NC2=O
O      0.64980126     0.24382620     0.93060601
C     -0.02912295     0.25828937    -0.31606181
C     -1.40233085    -0.36073828    -0.25437918
C     -2.24422086    -0.49384161     1.01973059
C     -1.87873829    -1.71556192     0.23179135
N     -2.71086614    -1.85463752    -0.96897622
C     -2.36257699    -0.56878319    -1.42637122
O     -2.71778519     0.06931861    -2.37624596
H      0.30005263     0.96315742     1.46513522
H     -0.11266195     1.27755129    -0.72023863
H      0.59955839    -0.30947338    -1.01068370
H     -1.67900257    -0.33957595     1.93459234
H     -3.27301716    -0.14561721     1.04547420
H     -1.28769008    -2.54323438     0.59967644
H     -3.66774512    -2.19156966    -0.95691624
      15
Molecule      16325 -1467.97557150   OCC12CC1OC2=N
O      0.07407910     1.39659400     0.12756124
C      0.08706381    -0.01415384     0.01323179
C     -1.31585253    -0.55672839     0.01932748
C     -2.11277335    -1.08396453     1.21638232
C     -1.98266499    -1.91622961    -0.00866816
O     -2.95014842    -1.46130293    -1.00282863
C     -2.29524058    -0.23664634    -1.05914473
N     -2.42996541     0.74899964    -1.82417137
H     -0.47890039     1.72904966    -0.59250113
H      0.60024463    -0.33622485    -0.90656004
H      0.65934629    -0.39848091     0.86353896
H     -1.48795464    -1.37548424     2.05620916
H     -3.07741472    -0.66099360     1.47917262
H     -1.60131003    -2.92199138    -0.11614953
H     -3.17720756     0.61416116    -2.50617868
      14
Molecule      16326 -1417.26213874   OCC12CC1OC2=O
O      0.13910975     1.45053192     0.36870464
C      0.09135536     0.09592933    -0.04318586
C     -1.31173081    -0.44215329    -0.01806640
C     -2.03445503    -1.02909984     1.20603390
C     -1.95604190    -1.80890307    -0.05252602
O     -2.99405907    -1.34243640    -0.96519098
C     -2.37510798    -0.10123663    -1.02926466
O     -2.64427091     0.81623673    -1.73676993
H     -0.38187478     1.96175708    -0.26113530
H      0.51823744    -0.03177107    -1.04940890
H      0.72262377    -0.46332731     0.65477840
H     -1.35783966    -1.32317751     2.00375529
H     -2.99147593    -0.63324874     1.53016032
H     -1.55163008    -2.79504756    -0.22912307
      15
Molecule      16327 -1468.29309129   OCC12CN1CC2=O
O      0.12985364     1.43007354     0.13147383
C      0.07352938     0.02913247    -0.07131762
C     -1.35398048    -0.43867548     0.05734551
C     -1.97727017    -1.14259272     1.21482872
N     -1.89784593    -1.87658352    -0.04450173
C     -3.06977836    -1.37522006    -0.85586814
C     -2.42892269     0.02477729    -0.86906499
O     -2.53195113     1.00492307    -1.55753688
H     -0.44554033     1.83328410    -0.53130097
H      0.46417204    -0.25623901    -1.06006455
H      0.71331082    -0.43472343     0.68506857
H     -1.28490198    -1.49635054     1.97374484
H     -2.95021790    -0.83466474     1.59298888
H     -3.08413459    -1.82122174    -1.85352969
H     -4.04160289    -1.51242213    -0.37364358
      15
Molecule      16328 -1466.94331842   OCC12NC1CC2=O
O      0.09277552     1.37642350     0.56283203
C      0.06791362     0.11570699    -0.08511258
C     -1.30145761    -0.49155352    -0.10159481
N     -1.97369748    -1.03862718     1.12811792
C     -1.82812669    -1.90602808    -0.04445987
C     -3.03079701    -1.57875809    -0.94431661
C     -2.44144441    -0.14097070    -1.03339023
O     -2.65983294     0.81069077    -1.72727368
H     -0.49186189     1.96393440     0.07089843
H      0.44169198     0.18796230    -1.11795567
H      0.75980745    -0.52920844     0.46919482
H     -1.21580131    -1.24348658     1.78153649
H     -1.25201524    -2.82179776    -0.02131879
H     -3.01508662    -2.05941079    -1.92653347
H     -4.01314471    -1.69065784    -0.48165602
      14
Molecule      16329 -1403.46571556   OCC12OC1CC2=O
O      0.01625574     1.39111531     0.24689776
C      0.07500307    -0.01607272     0.10080840
C     -1.29194635    -0.59881791    -0.07995157
O     -2.12108405    -0.94089739     1.05546153
C     -1.92455600    -1.93897701     0.05977996
C     -2.98176031    -1.66972063    -1.02497049
C     -2.28937032    -0.28309806    -1.19125409
O     -2.36599884     0.60754308    -1.98735591
H     -0.40859648     1.74665073    -0.54280853
H      0.70552682    -0.31038530    -0.75326348
H      0.53164692    -0.41525272     1.01101877
H     -1.46195588    -2.87387994     0.35098882
H     -2.88081421    -2.26178691    -1.93971272
H     -4.01726824    -1.68238334    -0.68034202
      20
Molecule      16330 -1894.09528907   CC1CC2CC12CO
C     -0.20446754     1.52423580     0.00676947
C      0.04795291     0.02289148    -0.04821608
C      1.23221284    -0.54248897    -0.90848262
C      1.77350600    -1.25812421     0.33566529
C      2.07304018    -0.25121304     1.40997871
C      0.64036599    -0.68057409     1.18902626
C     -0.17870979    -1.30522593     2.27684517
O     -0.82858641    -0.33269573     3.09179411
H      0.70402072     2.07980652     0.26303913
H     -0.55883202     1.90126479    -0.95902164
H     -0.96345958     1.75466895     0.76154847
H     -0.87930103    -0.48630938    -0.33294727
H      0.89646181    -1.21814797    -1.69806624
H      1.90647950     0.19991150    -1.35017333
H      2.19463314    -2.25647405     0.35845400
H      2.53768447    -0.65358836     2.30601312
H      2.41505443     0.74697490     1.14682665
H     -0.98873416    -1.90952290     1.85204885
H      0.44996446    -1.98010624     2.88127159
H     -0.14542187     0.26404710     3.41582022
      19
Molecule      16331 -1769.22968987   CC1CC2NC12CO
C     -0.18237366     1.51713567     0.02542203
C      0.02099297     0.01302211    -0.07904140
C      1.23250613    -0.54521668    -0.91713093
C      1.72459071    -1.25940304     0.34444286
N      1.96857884    -0.19395591     1.35012737
C      0.58897639    -0.72952328     1.14829133
C     -0.18520862    -1.30034510     2.29179407
O     -0.75819190    -0.29165390     3.11591511
H      0.73569973     2.00200795     0.36810560
H     -0.45780246     1.94721183    -0.94365255
H     -0.98087669     1.74830952     0.73826390
H     -0.90415090    -0.47712259    -0.40022156
H      0.92062886    -1.22387470    -1.71385439
H      1.92514998     0.19898935    -1.31875706
H      2.24463941    -2.20755421     0.41822767
H      2.34676741    -0.65857560     2.17758553
H     -1.03117878    -1.89148773     1.92374990
H      0.46092706    -1.98061859     2.87383278
H     -0.05491352     0.32476182     3.34701230
      18
Molecule      16332 -1708.87080907   CC1CC2OC12CO
C     -0.24042726     1.49209387     0.00765802
C     -0.00728370    -0.00729002    -0.10270357
C      1.25415072    -0.52828111    -0.89195977
C      1.72409014    -1.20921743     0.39853214
O      1.86033642    -0.18032110     1.38886602
C      0.54690239    -0.73099599     1.14416096
C     -0.18142782    -1.25092408     2.34090149
O     -0.65485809    -0.19347324     3.16404625
H      0.65823258     1.98707074     0.38669146
H     -0.48544361     1.92739421    -0.96685794
H     -1.06471928     1.70650175     0.69511850
H     -0.90815644    -0.51667911    -0.46094478
H      0.99780859    -1.22929964    -1.68973490
H      1.93563239     0.23375968    -1.27830404
H      2.33169033    -2.09829173     0.52836746
H     -1.06889718    -1.81217222     2.03009440
H      0.47776506    -1.93538545     2.89576192
H      0.11585548     0.32593898     3.41943080
      19
Molecule      16333 -1769.81201866   CC1CN2CC12CO
C     -0.04393157     1.59441005    -0.19250240
C      0.05664843     0.09701384     0.06909689
C      1.12085919    -0.76090253    -0.67144164
N      1.65466170    -1.33485204     0.61705696
C      2.16038968    -0.17304740     1.38109859
C      0.70386450    -0.40754556     1.36669811
C     -0.03116675    -0.96176614     2.56474965
O      0.76269464    -1.91030805     3.24779685
H      0.92295885     2.09329047    -0.07381943
H     -0.39361104     1.78791863    -1.21248281
H     -0.75166057     2.06934179     0.49568989
H     -0.93166349    -0.35993195    -0.04732116
H      0.70742954    -1.55260556    -1.29893506
H      1.87821091    -0.21242634    -1.24307972
H      2.69071910    -0.46434980     2.28121966
H      2.59812367     0.65916397     0.83455906
H     -0.27338702    -0.16818353     3.28201159
H     -0.98555480    -1.40193348     2.22780729
H      1.14771886    -2.46980267     2.55802147
      18
Molecule      16334 -1703.45351982   CC1OC2CC12CO
C     -0.14148349     1.51785131    -0.05988291
C      0.08751688     0.02292289    -0.01574557
O      1.23051182    -0.43268438    -0.80822742
C      1.72539806    -1.16909835     0.30884870
C      2.10252999    -0.25118523     1.42777714
C      0.64678127    -0.66241855     1.23771524
C     -0.17889424    -1.31739911     2.30016427
O     -0.82164801    -0.37024417     3.14756725
H      0.73062497     2.06976215     0.30058923
H     -0.35127663     1.84206869    -1.08399775
H     -1.00159127     1.77384072     0.56745486
H     -0.80917829    -0.50976953    -0.36134274
H      2.13579022    -2.15669512     0.13095919
H      2.58756277    -0.72650867     2.27639444
H      2.45092582     0.75200826     1.20149318
H     -0.99166816    -1.89857553     1.84998509
H      0.44218225    -2.01977329     2.87926893
H     -0.13332643     0.18895795     3.52347843
      22
Molecule      16335 -2082.05320032   CCC12CC1CC2C
C      0.18197019     1.51371077    -0.22010361
C     -0.09965217     0.03116374     0.06438369
C      0.64439459    -0.50664005     1.25812992
C      2.06586618    -1.00059778     1.16762510
C      0.99390964    -1.95408155     1.62004323
C      0.66147128    -1.69898237     3.09309119
C      0.26953821    -0.22402464     2.73189154
C      0.94380005     0.92122293     3.47947422
H      1.24962512     1.68388729    -0.39314416
H     -0.36358411     1.85661104    -1.10506477
H     -0.12191595     2.14515532     0.62128015
H     -1.17904129    -0.11090999     0.21326972
H      0.16650032    -0.56445899    -0.81848698
H      2.42886434    -1.15455120     0.15551944
H      2.83473966    -0.66838133     1.86185364
H      0.76918336    -2.86089360     1.07002942
H     -0.18466326    -2.28113683     3.46518745
H      1.49743527    -1.81723899     3.79250701
H     -0.81802938    -0.11152377     2.80744199
H      2.03516037     0.85815502     3.41742766
H      0.64410504     1.89461779     3.07622423
H      0.67331218     0.90511691     4.54150666
      20
Molecule      16336 -1896.76973443   CCC12CC1CC2O
C      0.16506284     1.53319892    -0.14792333
C     -0.10671835     0.03789742     0.07290709
C      0.62405146    -0.51235254     1.26771528
C      2.06567507    -0.94903422     1.22109624
C      1.02546804    -1.94715101     1.64514828
C      0.66586076    -1.70219588     3.11309634
C      0.22053796    -0.25067513     2.71733625
O      0.87824722     0.85478211     3.30384639
H      1.22623874     1.71053088    -0.34975394
H     -0.41207961     1.92033526    -0.99366351
H     -0.09914045     2.11386182     0.74129381
H     -1.18639131    -0.12283564     0.19862690
H      0.18364509    -0.52751742    -0.82172681
H      2.46124085    -1.08148939     0.21840639
H      2.78499260    -0.56721350     1.94048359
H      0.84008423    -2.86098189     1.09339941
H     -0.16161001    -2.31113858     3.48518583
H      1.50044315    -1.75880498     3.82017095
H     -0.87062699    -0.14451273     2.80258176
H      0.58135100     0.93312617     4.21621617
      20
Molecule      16337 -1891.87892563   CCC12CC1OC2C
C      0.10188579     1.51711736     0.29816803
C      0.01577596     0.04044021    -0.11462204
C     -1.37991250    -0.51522090    -0.05032769
C     -2.02760481    -1.04035575     1.22207065
C     -1.91328627    -1.92612459     0.02056255
O     -2.97576152    -1.66738234    -0.89911790
C     -2.46898334    -0.31505467    -1.11780716
C     -3.53227642     0.75594005    -0.98669856
H      1.13252762     1.88139862     0.24589072
H     -0.50735430     2.14957709    -0.35620718
H     -0.25679516     1.65883534     1.32268496
H      0.40749644    -0.07925347    -1.13370134
H      0.66909661    -0.55664597     0.53378352
H     -1.32094161    -1.24249449     2.02231523
H     -3.00872373    -0.71056632     1.55126887
H     -1.43316712    -2.89783582    -0.01397740
H     -2.00924207    -0.27235132    -2.11578020
H     -3.95995530     0.77829155     0.01897318
H     -3.10749102     1.74113231    -1.20760302
H     -4.34279677     0.56909245    -1.69852803
      19
Molecule      16338 -1770.75955796   CCC12CN1CC2O
C     -0.27960879     1.49719728     0.03347449
C      0.14278258     0.02098049     0.05571626
C      0.77794373    -0.40201400    -1.23828548
C      0.02185784    -0.92383539    -2.39637378
N      0.91999116    -1.85710510    -1.68797978
C      2.29175954    -1.52461228    -2.21113072
C      2.20421007    -0.07378621    -1.65877624
O      2.30528424     1.02582848    -2.53899628
H      0.57281465     2.14750636    -0.18699423
H     -1.03568789     1.67681947    -0.73743548
H     -0.69826279     1.80054948     0.99769750
H      0.84605825    -0.15213203     0.88077825
H     -0.72488688    -0.61988391     0.24970029
H     -1.02932958    -1.14343886    -2.23355860
H      0.27319195    -0.60977467    -3.40648149
H      3.04807743    -2.14671302    -1.72745192
H      2.38254409    -1.61202823    -3.29906785
H      2.85471163     0.06113777    -0.78413127
H      3.23729934     1.18785825    -2.71757035
      19
Molecule      16339 -1774.59301330   CCC12NC1CC2O
C     -0.26190459     1.50360140    -0.10128962
C      0.09328191     0.01869978     0.07291688
C      0.87153686    -0.52500072    -1.08723795
N      0.24002337    -0.80757347    -2.40633714
C      0.99579089    -1.87858719    -1.69580228
C      2.46040593    -1.65764348    -2.06675030
C      2.33174680    -0.20036619    -1.47258004
O      2.51975267     0.89263560    -2.32757193
H      0.63851401     2.10161149    -0.26964876
H     -0.91948379     1.65123566    -0.96394155
H     -0.77273354     1.89211214     0.78461001
H      0.68447425    -0.11254486     0.98845615
H     -0.82091712    -0.57453718     0.21110231
H     -0.75290255    -0.96515726    -2.23565747
H      0.50154686    -2.80302398    -1.42177674
H      3.15793584    -2.28083763    -1.50218246
H      2.69310895    -1.71035558    -3.13331856
H      2.97942746    -0.04883156    -0.60523681
H      1.83139567     0.80382606    -3.00179995
      20
Molecule      16340 -1897.38092865   CCC12OC1CC2C
C     -0.30935256     1.50144321    -0.11341709
C      0.08816812     0.03042179     0.07853274
C      0.85336601    -0.52851731    -1.08209805
O      0.12742764    -0.79172133    -2.29711210
C      0.87371949    -1.86505859    -1.70194910
C      2.32726648    -1.70810685    -2.15558880
C      2.32567990    -0.27442412    -1.50338353
C      2.61289928     0.91901392    -2.40379243
H      0.57050704     2.14671867    -0.20052207
H     -0.90660096     1.62229385    -1.02178893
H     -0.90121663     1.85801801     0.73474300
H      0.69349902    -0.07817897     0.98738989
H     -0.81164266    -0.57914759     0.21979321
H      0.32259887    -2.76642434    -1.45559170
H      3.01830234    -2.39782578    -1.66481663
H      2.47756492    -1.74799114    -3.23779607
H      2.97471424    -0.26410411    -0.62107099
H      1.90729701     0.93860632    -3.23906662
H      2.52754885     1.86567217    -1.85958108
H      3.62695223     0.86376105    -2.81446507
      18
Molecule      16341 -1712.81407857   CCC12OC1CC2O
C      0.18581409     1.52833296    -0.07835068
C     -0.06177885     0.01553823     0.02510810
C      0.49769843    -0.56226348     1.28631744
O      1.93227077    -0.69655243     1.40116539
C      1.10940052    -1.85556203     1.64175228
C      0.64851825    -1.76775690     3.09608154
C      0.03045184    -0.35712970     2.74749061
O      0.53325761     0.77533256     3.40119589
H      1.25876129     1.73962610    -0.11050987
H     -0.26938100     1.93704297    -0.98492470
H     -0.23259682     2.05540496     0.78421195
H     -1.13917437    -0.19048887    -0.00464344
H      0.38640008    -0.50101263    -0.83122334
H      1.30356434    -2.72689377     1.02677271
H     -0.11047208    -2.50592529     3.36719621
H      1.44583941    -1.76450511     3.84343611
H     -1.05670470    -0.33967530     2.85926525
H      1.47369549     0.80654274     3.18099010
      20
Molecule      16342 -1888.64474182   COC12CC1CC2C
C      0.05223181     1.32172459     0.32650360
O     -0.02043771     0.02131921    -0.23246198
C     -1.26557294    -0.56514366    -0.13203645
C     -1.76565415    -1.14083677     1.16678995
C     -1.55964130    -2.04938011    -0.02671263
C     -2.74028858    -1.89823881    -0.99333144
C     -2.39828701    -0.37350657    -1.16005607
C     -3.48867528     0.66309208    -0.91695949
H      1.09211356     1.64675137     0.24435357
H     -0.58434486     2.03687206    -0.21305842
H     -0.24368096     1.32103020     1.38485589
H     -0.99757028    -1.22101948     1.92958671
H     -2.76478312    -0.94382321     1.54947872
H     -0.86520675    -2.87935692     0.00673631
H     -2.63209392    -2.46206478    -1.92218393
H     -3.72403430    -2.11619181    -0.56282337
H     -1.94433223    -0.21482949    -2.14363720
H     -3.93285223     0.55485639     0.07817001
H     -3.09766932     1.68321080    -0.99838126
H     -4.29579285     0.56035902    -1.65103993
      18
Molecule      16343 -1703.18369075   COC12CC1CC2O
C      0.00676548     1.34749452     0.27454417
O     -0.02058744     0.01851647    -0.22836275
C     -1.26451221    -0.56624243    -0.14427875
C     -1.82186882    -1.09607208     1.14977631
C     -1.59654683    -2.04537623    -0.00551856
C     -2.75557913    -1.90077426    -0.99795931
C     -2.35672334    -0.39192214    -1.19130073
O     -3.29506256     0.61977816    -0.88961237
H      1.02639316     1.71624795     0.14181390
H     -0.68933767     1.99872502    -0.26953446
H     -0.25331380     1.37496548     1.34170845
H     -1.08081982    -1.16154547     1.93997029
H     -2.82837150    -0.85168895     1.47826034
H     -0.91561834    -2.88369331     0.06269866
H     -2.64898151    -2.49027676    -1.91131626
H     -3.75338671    -2.05895410    -0.57652677
H     -1.90436874    -0.23639360    -2.17999924
H     -3.93957653     0.65810185    -1.60354080
      18
Molecule      16344 -1697.18344520   COC12CC1OC2C
C     -0.35344245     1.31321723    -0.04930355
O      0.22976211     0.02923977     0.11953641
C      0.73182322    -0.51122362    -1.03923875
C     -0.13991480    -1.06177580    -2.15323625
C      0.84885522    -1.95049054    -1.44436704
O      2.16102036    -1.76920055    -1.98149142
C      2.19203201    -0.38627600    -1.50432190
C      2.61944347     0.60866203    -2.56191654
H      0.38778327     2.05934902    -0.36712520
H     -1.16540755     1.28916319    -0.78838792
H     -0.75723931     1.60725209     0.92179231
H     -1.17181468    -1.20954320    -1.84787671
H      0.00865034    -0.80558511    -3.19828026
H      0.61789141    -2.88209895    -0.94268183
H      2.84812699    -0.33053573    -0.62559959
H      1.93018579     0.61503276    -3.41055479
H      2.66287931     1.61751451    -2.13725010
H      3.61749525     0.35731625    -2.93496051
      18
Molecule      16345 -1709.15946342   OCC12CC1CC2O
O     -0.01985775     1.44119759     0.10513703
C      0.01761963     0.03174036    -0.13059434
C     -1.35959864    -0.55198525    -0.10067299
C     -2.03729324    -1.00790932     1.16957079
C     -1.89381514    -1.98245904     0.03538538
C     -2.98568721    -1.70435987    -1.00739584
C     -2.42032633    -0.26382417    -1.17254957
O     -3.35628298     0.76210751    -0.92504002
H     -0.40623998     1.56814003     0.97862552
H      0.46801511    -0.07779664    -1.12382667
H      0.67698356    -0.47999905     0.58788341
H     -1.36962739    -1.16898446     2.01144976
H     -3.01761353    -0.62100341     1.43488726
H     -1.33149432    -2.90309008     0.13424689
H     -2.90416405    -2.29866829    -1.91934234
H     -4.01357469    -1.75354437    -0.63693168
H     -1.94430818    -0.13381025    -2.15537741
H     -2.86058918     1.58714446    -0.87283388
      17
Molecule      16346 -1582.01600485   OCC12CN1CC2O
O      0.12284017     1.39338787     0.05450152
C      0.01457686    -0.01228518    -0.16115919
C     -1.41329514    -0.45440917    -0.04098799
C     -2.02319895    -0.97723555     1.20205122
N     -1.86127923    -1.90620148     0.06770706
C     -3.00627865    -1.57680275    -0.86139588
C     -2.50514208    -0.13174672    -1.06518422
O     -3.44888086     0.86737423    -0.75666334
H     -0.15959082     1.56630538     0.95913546
H      0.38685716    -0.18090632    -1.17748286
H      0.65328032    -0.58869112     0.52415090
H     -1.35399194    -1.20089937     2.02835451
H     -3.02338686    -0.66165255     1.48928635
H     -2.96500526    -2.20080130    -1.75531492
H     -3.99133589    -1.66482897    -0.39395110
H     -2.07545335     0.01996592    -2.06461486
H     -2.99904655     1.71830806    -0.80490665
      17
Molecule      16347 -1584.43254381   OCC12NC1CC2O
O      0.08493410     1.39515337     0.22383170
C      0.04704228    -0.00697452     0.01111361
C     -1.34200721    -0.53082414    -0.16525993
N     -2.22733425    -0.83009319     1.00040267
C     -1.92930747    -1.88896681    -0.00241467
C     -2.91529859    -1.67298091    -1.14890771
C     -2.35465008    -0.20261079    -1.28519962
O     -3.22866013     0.86080125    -1.03946898
H     -0.60537111     1.61728191     0.85712739
H      0.63439054    -0.18388952    -0.89722959
H      0.54386328    -0.55843452     0.82953282
H     -1.62541500    -0.99672052     1.80705372
H     -1.44746596    -2.80837723     0.30760334
H     -2.70249324    -2.28592281    -2.02779594
H     -3.97357461    -1.75188882    -0.88807540
H     -1.88107478    -0.01940614    -2.25211540
H     -3.53834578     0.73053465    -0.13245358
      16
Molecule      16348 -1522.53751983   OCC12OC1CC2O
O     -0.02401849     1.44951356     0.31717925
C      0.01705577     0.06119897     0.03534956
C     -1.34298606    -0.50675356    -0.22061036
O     -2.21921683    -0.62709952     0.92673127
C     -1.96000337    -1.79889967     0.13123988
C     -2.92003495    -1.75102417    -1.05628187
C     -2.31188201    -0.33706939    -1.41522458
O     -3.15898788     0.77336170    -1.38410326
H     -0.59686672     1.56528377     1.08324628
H      0.64045610    -0.04924833    -0.85824309
H      0.49092143    -0.50809398     0.85011148
H     -1.53503043    -2.65230545     0.64702469
H     -2.71384575    -2.50594150    -1.81894596
H     -3.98300403    -1.75916667    -0.80400706
H     -1.80579142    -0.33394511    -2.38358783
H     -3.49788098     0.82507592    -0.48122677
      18
Molecule      16349 -1786.59726944   CC1CC(=O)C11CC1
C     -0.45500476     1.40909673     0.03447094
C      0.05061170    -0.02517054    -0.05684842
C      1.37578627    -0.23987348    -0.86869893
C      2.01253570    -0.83835041     0.40085278
O      3.08241953    -1.31583374     0.66192875
C      0.75964963    -0.60315514     1.19014572
C      0.72448248    -0.14272021     2.63306224
C      0.24275899    -1.51279556     2.28240402
H      0.33481484     2.08361364     0.38277211
H     -0.79716708     1.76641801    -0.94250787
H     -1.29685385     1.49401628     0.73051637
H     -0.74927613    -0.68257383    -0.41172614
H      1.32205108    -0.92826534    -1.71641640
H      1.86206741     0.68300418    -1.20145306
H      1.68216880    -0.04189562     3.13271017
H     -0.01047442     0.61256352     2.89126819
H     -0.82540320    -1.70388408     2.29883651
H      0.86719048    -2.36225863     2.53901853
      17
Molecule      16350 -1658.86081442   CC1CC(=O)C11CN1
C     -0.50219179     1.37471968     0.03423447
C      0.07510431    -0.03183512    -0.04943486
C      1.41454102    -0.21715121    -0.83864345
C      1.99865409    -0.95521887     0.38503666
O      3.01252863    -1.55340942     0.59841106
C      0.77076766    -0.61630450     1.20313631
C      0.75453502    -0.09125462     2.59934489
N      0.22546484    -1.42267988     2.29647871
H      0.25129649     2.09066268     0.37969238
H     -0.86159138     1.70984082    -0.94417897
H     -1.35012057     1.42034426     0.72717158
H     -0.68479038    -0.72918335    -0.41993550
H      1.37252069    -0.80238723    -1.76023739
H      1.93827303     0.72242456    -1.04410673
H      1.67891589    -0.08644894     3.16998548
H      0.06506961     0.71965672     2.82077848
H     -0.79198761    -1.39427826     2.25542674
      16
Molecule      16351 -1595.30665540   CC1CC(=O)C11CO1
C     -0.51746314     1.38652929     0.01048087
C      0.07061233    -0.01657873    -0.03402650
C      1.41103253    -0.23081368    -0.81414296
C      1.97006216    -0.99020784     0.40853611
O      2.93119188    -1.67100011     0.61407020
C      0.76322255    -0.56255479     1.23289372
C      0.77852826    -0.03998130     2.61086229
O      0.16524289    -1.28544564     2.28703979
H      0.22855485     2.11744764     0.34135612
H     -0.87303564     1.69457892    -0.97788637
H     -1.36832770     1.43684282     0.69809676
H     -0.68282728    -0.73638807    -0.37004250
H      1.36401664    -0.80866959    -1.73967947
H      1.96130004     0.69644350    -1.00630973
H      1.69497437    -0.10683224     3.19469066
H      0.09643342     0.76590905     2.87701551
      16
Molecule      16352 -1537.31599533   CC1NC(=N)C11CO1
C     -0.44746822     1.45153330     0.01389905
C      0.11620078     0.04198266    -0.00867281
N      1.42666068    -0.11147661    -0.69083337
C      2.03089493    -0.80551855     0.36468370
N      3.10540823    -1.43767766     0.56558377
C      0.83472382    -0.50854542     1.24452360
C      0.76605729    -0.12932972     2.65499558
O      0.27209130    -1.39140107     2.18143302
H      0.29619804     2.15935926     0.39067093
H     -0.74694575     1.77066510    -0.98981945
H     -1.33478992     1.49706673     0.65426354
H     -0.63348971    -0.67775553    -0.36156676
H      1.55193441    -0.31919550    -1.67136028
H      3.68601234    -1.48133347    -0.27376555
H      1.66925828    -0.18224239     3.25930516
H      0.00453869     0.57390534     2.98838997
      17
Molecule      16353 -1679.82716080   CC1NC(=O)C11CC1
C     -0.06575723     1.57832973    -0.01588587
C      0.04501503     0.06241401     0.01673163
N      1.15431284    -0.50591655    -0.77584975
C      1.76177180    -1.15982184     0.27683341
O      2.71401759    -1.89082989     0.35551953
C      0.73128142    -0.59318571     1.23631523
C      0.98120242    -0.06472289     2.61860920
C      0.14897749    -1.30408393     2.42265292
H      0.89108257     2.04177509     0.24036959
H     -0.36450931     1.92831488    -1.00970350
H     -0.82336824     1.92306029     0.69621371
H     -0.91972269    -0.40186387    -0.22439980
H      1.27403912    -0.60820236    -1.77251091
H      1.98521321    -0.17370407     3.01461425
H      0.47414385     0.85002767     2.90800623
H     -0.92197382    -1.23221793     2.58196354
H      0.58588392    -2.26343600     2.67922540
      16
Molecule      16354 -1552.14906416   CC1NC(=O)C11CN1
C     -0.05121771     1.57401006    -0.02156604
C      0.04673950     0.05684039     0.03030355
N      1.12345716    -0.54145541    -0.77619252
C      1.77223754    -1.18048215     0.26148120
O      2.74095598    -1.88642732     0.31549169
C      0.75731113    -0.59173541     1.24464824
C      0.95757685    -0.06450493     2.61105238
N      0.18638212    -1.29958168     2.38100046
H      0.91578331     2.03352237     0.20163690
H     -0.37502430     1.91282921    -1.01144075
H     -0.78678077     1.93656412     0.70475709
H     -0.93061131    -0.40127635    -0.17355774
H      1.28453543    -0.55153967    -1.77162236
H      1.91461867    -0.21145979     3.10294161
H      0.42932879     0.84516328     2.88657494
H     -0.81184334    -1.11003373     2.44304191
      15
Molecule      16355 -1488.95133052   CC1NC(=O)C11CO1
C     -0.06300235     1.57404782    -0.04573444
C      0.03698384     0.05917624     0.03827733
N      1.10540372    -0.56118747    -0.76838378
C      1.76691148    -1.18637582     0.26654132
O      2.72627575    -1.90476590     0.32420798
C      0.76765048    -0.56103283     1.25409268
C      0.96874124    -0.08112104     2.62012182
O      0.15556876    -1.22740132     2.32843398
H      0.90443121     2.04146259     0.16051747
H     -0.39351225     1.89181126    -1.04013548
H     -0.79451460     1.94727537     0.67837950
H     -0.93968842    -0.41110890    -0.12603763
H      1.27201210    -0.56697012    -1.76287361
H      1.90928372    -0.29445708     3.12408954
H      0.42775928     0.79801002     2.96632584
      17
Molecule      16356 -1666.94188136   CC1OC(=N)C11CC1
C     -0.30690907     1.48199654     0.03520870
C      0.10553052     0.02844676    -0.01143806
O      1.37461115    -0.16174703    -0.74198798
C      1.97983094    -0.73366164     0.36210465
N      3.13667501    -1.19147718     0.52585767
C      0.77060317    -0.59711239     1.21694195
C      0.71823594    -0.21437566     2.66955850
C      0.25765603    -1.57780390     2.23220170
H      0.47581468     2.09352656     0.49238374
H     -0.50062599     1.85710380    -0.97408680
H     -1.22579936     1.59608908     0.62054742
H     -0.66646471    -0.59679901    -0.47240192
H      3.69659440    -1.11080084    -0.32363297
H      1.66798980    -0.13094605     3.18596358
H     -0.03318153     0.50801411     2.97107586
H     -0.80761794    -1.78453794     2.23641991
H      0.89204748    -2.43047610     2.44737250
      16
Molecule      16357 -1539.19036612   CC1OC(=N)C11CN1
C     -0.30171780     1.48888421     0.03628976
C      0.12451871     0.03866268     0.00294791
O      1.38557869    -0.15503731    -0.72998028
C      2.00211794    -0.74873040     0.36089185
N      3.15479654    -1.21688365     0.50080551
C      0.79957082    -0.57696860     1.23518304
C      0.69736411    -0.20503900     2.66402311
N      0.29306556    -1.54252817     2.19998409
H      0.47967787     2.11355404     0.47739070
H     -0.50937846     1.85035001    -0.97522793
H     -1.21648192     1.60202183     0.62833874
H     -0.64801702    -0.60161352    -0.43859189
H      3.69859655    -1.14020207    -0.35994039
H      1.59793570    -0.18815604     3.27020081
H     -0.06833737     0.51367895     2.94599606
H     -0.72072070    -1.60266169     2.12759140
      15
Molecule      16358 -1475.98384734   CC1OC(=N)C11CO1
C     -0.31704418     1.49530454     0.00862998
C      0.12407352     0.05026401     0.00781130
O      1.39337632    -0.15016825    -0.71890182
C      2.00686049    -0.74087844     0.37103793
N      3.14552567    -1.24044666     0.51605765
C      0.80694213    -0.53326308     1.24968508
C      0.71437407    -0.21208850     2.67415930
O      0.25902300    -1.46530285     2.14595462
H      0.45372863     2.13929791     0.44129388
H     -0.52187140     1.83388498    -1.01104728
H     -1.23633474     1.60567233     0.59324550
H     -0.63877175    -0.61642944    -0.40617326
H      3.69078319    -1.19873064    -0.34625619
H      1.61292281    -0.26357538     3.28527846
H     -0.06792592     0.46009893     3.02286596
      16
Molecule      16359 -1618.13168483   CC1OC(=O)C11CC1
C     -0.28287351     1.48779568     0.02918490
C      0.09513968     0.02473331    -0.00868641
O      1.36015140    -0.19871708    -0.74007655
C      1.95888757    -0.77218852     0.35972244
O      3.06206879    -1.20996321     0.45090568
C      0.74511168    -0.60565110     1.22177088
C      0.71411868    -0.21872436     2.67548583
C      0.22743587    -1.57376491     2.24885753
H      0.51514138     2.08424081     0.47982357
H     -0.47027268     1.86082238    -0.98177540
H     -1.19706635     1.62677326     0.61633419
H     -0.68780576    -0.58728514    -0.46704287
H      1.66909540    -0.14785718     3.18436020
H     -0.02150398     0.51971070     2.97608186
H     -0.84087224    -1.76215458     2.25923064
H      0.84764985    -2.43733316     2.46277026
      15
Molecule      16360 -1489.97668099   CC1OC(=O)C11CN1
C     -0.27841532     1.49478721     0.03050941
C      0.11182758     0.03432414     0.00361557
O      1.36914265    -0.19044167    -0.72960744
C      1.97803031    -0.79520591     0.35183088
O      3.07267269    -1.24931287     0.41575101
C      0.77087124    -0.58975041     1.23723282
C      0.69420679    -0.20739084     2.66665315
N      0.26495708    -1.53921224     2.21738394
H      0.52080128     2.10291402     0.46286231
H     -0.48244813     1.85515320    -0.98181715
H     -1.18654557     1.63366881     0.62712112
H     -0.67206656    -0.59036277    -0.43796747
H      1.60120544    -0.19806336     3.26345188
H     -0.05644218     0.52724734     2.94749987
H     -0.75003998    -1.58988095     2.15864748
      14
Molecule      16361 -1426.05103636   CC1OC(=O)C11CO1
C     -0.28762434     1.50237124     0.00454885
C      0.10861498     0.04436598     0.01076585
O      1.37309498    -0.19471286    -0.71439735
C      1.97659519    -0.79961766     0.36491286
O      3.05633322    -1.28754997     0.43147871
C      0.77103016    -0.55024872     1.25573428
C      0.70788922    -0.21028048     2.67858190
O      0.21492979    -1.45628471     2.17060815
H      0.50330146     2.12433391     0.43314387
H     -0.48217049     1.84207599    -1.01648835
H     -1.20257873     1.64417148     0.58898996
H     -0.66981580    -0.60219061    -0.40411259
H      1.61118071    -0.27681721     3.28121913
H     -0.05269031     0.48752688     3.02402748
      17
Molecule      16362 -1654.66340358   CN1CC(=O)C11CC1
C     -0.14614649     1.54850339     0.09636122
N      0.04114092     0.11140617     0.06670061
C     -1.16650573    -0.72521150     0.30306526
C     -0.35566890    -1.52037914     1.34323974
O     -0.53312325    -2.50186770     2.00433982
C      0.75916040    -0.53065284     1.18084848
C      2.23619113    -0.77077088     1.31150938
C      1.53625077     0.11140797     2.31014805
H      0.82038246     2.05434317     0.00371803
H     -0.75692908     1.85082564    -0.75984098
H     -0.63892354     1.91164906     1.01697549
H     -2.00636542    -0.18680519     0.76830299
H     -1.52858987    -1.27115342    -0.57347618
H      2.54730508    -1.76353897     1.61929887
H      2.87096701    -0.29481022     0.57147241
H      1.70673739     1.18091265     2.24828173
H      1.35923993    -0.26520656     3.31206594
      16
Molecule      16363 -1599.38107438   OC1CC(=O)C11CC1
O      0.13221610     1.17770603    -0.51751088
C      0.06483347    -0.11035735     0.05232679
C      0.06610595    -0.19734439     1.61886461
C     -1.31550477    -0.88045373     1.52883408
O     -2.05044732    -1.39824001     2.32341740
C     -1.36011787    -0.67644023     0.04584042
C     -2.54405646    -0.12381674    -0.72366327
C     -2.07850158    -1.51739630    -0.98307365
H      1.04850596     1.47104165    -0.49511059
H      0.79795127    -0.78659714    -0.40744212
H      0.85705739    -0.78267453     2.09474731
H      0.01085279     0.79116616     2.08523142
H     -3.46070944     0.02283476    -0.16298247
H     -2.30773088     0.64831478    -1.44662914
H     -1.54514152    -1.72181702    -1.90566886
H     -2.66978702    -2.34143426    -0.59749704
      15
Molecule      16364 -1471.61073385   OC1CC(=O)C11CN1
O      0.16138960     1.12383017    -0.57889840
C      0.05092445    -0.12750588     0.05592628
C      0.01742161    -0.17018702     1.62072692
C     -1.30464196    -0.96582039     1.52252777
O     -1.97897241    -1.56838763     2.30546439
C     -1.37847177    -0.68729305     0.03931749
C     -2.52405213    -0.06991618    -0.69177558
N     -2.09476861    -1.43702915    -0.98839905
H      1.08638654     1.38947343    -0.57514883
H      0.77515105    -0.84800141    -0.35010672
H      0.84146641    -0.66783064     2.13651277
H     -0.13779325     0.82548567     2.04779938
H     -3.48326315     0.00937422    -0.18891878
H     -2.27518185     0.73211885    -1.38024487
H     -1.53603215    -1.45171735    -1.84001687
      14
Molecule      16365 -1407.35564675   OC1CC(=O)C11CO1
O      0.18445399     1.14279572    -0.57186201
C      0.04425014    -0.12097705     0.02640169
C      0.02332880    -0.20476171     1.59148748
C     -1.31323437    -0.97390219     1.49201602
O     -1.97562526    -1.61648286     2.25189037
C     -1.40230647    -0.63128060     0.01411244
C     -2.54537263    -0.03546383    -0.69851810
O     -2.05438236    -1.33715774    -1.01464376
H      1.12062225     1.35960451    -0.61831537
H      0.72803246    -0.86096658    -0.40916453
H      0.84120374    -0.73531120     2.08297853
H     -0.10584853     0.78060978     2.04978700
H     -3.51800487    -0.00758890    -0.21130117
H     -2.33789166     0.73872521    -1.43336925
      22
Molecule      16366 -2083.70982532   CC1CC(C)C11CC1
C     -0.02442870     1.59434440    -0.03416483
C      0.03616680     0.07624317     0.03930391
C      1.03551367    -0.67427513    -0.88974274
C      1.40531079    -1.62130534     0.28986868
C      2.86666604    -1.99021160     0.49492929
C      0.72930677    -0.60773781     1.23422551
C      1.39136727     0.09625694     2.38605935
C      0.21136478    -0.82058704     2.62234974
H      0.97235535     2.03540758     0.07379322
H     -0.43312434     1.92237914    -0.99645287
H     -0.66315501     2.01262339     0.75267895
H     -0.97271094    -0.33706101    -0.08592568
H      0.63575149    -1.13086613    -1.79870328
H      1.88074147    -0.03292760    -1.16320435
H      0.80048373    -2.53557620     0.23858376
H      3.49804321    -1.09609478     0.53601603
H      3.01629819    -2.54938873     1.42604843
H      3.22935694    -2.61858760    -0.32618954
H      2.37207911    -0.24261426     2.70450237
H      1.23688983     1.16486303     2.49675308
H     -0.73982477    -0.36991824     2.89070007
H      0.39668958    -1.77903830     3.09869177
      20
Molecule      16367 -1898.84804579   CC1CC(C)C11CO1
C     -0.61986131     0.95718905    -1.50585332
C      0.25409956    -0.15516384    -0.94817522
C      1.77630451    -0.18607466    -1.28987818
C      2.08771774    -0.61877524     0.17661953
C      3.29302321    -0.03214507     0.89442558
C      0.67319001    -0.14010347     0.52734557
C      0.25454772     0.77874630     1.58853139
O     -0.10922823    -0.61065507     1.60887861
H     -0.18619968     1.94231500    -1.30160296
H     -0.73353644     0.86120983    -2.59097224
H     -1.62264676     0.93133725    -1.06525639
H     -0.19296523    -1.13164611    -1.17028218
H      2.09702228    -0.85686682    -2.08918916
H      2.15831770     0.81899120    -1.49836664
H      2.10782701    -1.71337802     0.24109093
H      3.29637311     1.06178164     0.83470222
H      3.29837287    -0.31289008     1.95344694
H      4.22786823    -0.39323781     0.45250504
H      0.96411625     1.08539419     2.35602757
H     -0.56736994     1.47261269     1.41656730
      20
Molecule      16368 -1898.61398476   CC1CC(O)C11CC1
C     -0.78947845     1.22118692    -0.01499779
C      0.02344971    -0.06145676    -0.10935006
C      1.39442718    -0.01828578    -0.85102386
C      1.99851528    -0.92093833     0.26115526
O      3.29129720    -0.65943172     0.74796803
C      0.77625483    -0.58205996     1.13044723
C      0.87503934     0.09496773     2.47018352
C      0.26922273    -1.28532479     2.34804694
H     -0.18585232     2.04426883     0.38268917
H     -1.15844204     1.52333608    -1.00124209
H     -1.66133037     1.09917162     0.63822412
H     -0.60196764    -0.86109613    -0.52449519
H      1.43698371    -0.37874770    -1.88135343
H      1.83209294     0.98614582    -0.81146658
H      2.00729561    -1.97596370    -0.03215012
H      3.32222649     0.26885019     1.00454857
H      1.85866049     0.17165787     2.92417819
H      0.21417430     0.92860454     2.68426552
H     -0.80510259    -1.38076493     2.47514809
H      0.84115232    -2.12728508     2.72629284
      19
Molecule      16369 -1774.27612102   CC1CC(O)C11CN1
C     -0.78791305     1.24242627    -0.03245773
C      0.02663879    -0.04187936    -0.08401367
C      1.39194440    -0.04370010    -0.83735309
C      1.99396967    -0.92346695     0.29894387
O      3.29951233    -0.68268461     0.75417269
C      0.79357669    -0.51759759     1.16325193
C      0.85073156     0.14224205     2.48801644
N      0.31487535    -1.22924593     2.33868190
H     -0.17582518     2.08656310     0.30249768
H     -1.19084210     1.49140208    -1.01991844
H     -1.63850723     1.15183015     0.65362250
H     -0.60037635    -0.86240046    -0.45506799
H      1.41631483    -0.43966698    -1.85432394
H      1.84484601     0.95440427    -0.83534423
H      1.95597056    -1.98880672     0.05158940
H      3.35991729     0.24835844     0.99422685
H      1.79507440     0.19655825     3.02385346
H      0.16046673     0.95648279     2.69349760
H     -0.70299513    -1.20557037     2.36878318
      18
Molecule      16370 -1712.00584637   CC1CC(O)C11CO1
C     -0.79281056     1.26685336    -0.04845459
C      0.01900464    -0.01930904    -0.05779704
C      1.37935320    -0.06421439    -0.82126576
C      1.97860760    -0.91746515     0.33826817
O      3.29810099    -0.71249635     0.76939262
C      0.79987513    -0.44141912     1.19477536
C      0.87203023     0.20164039     2.50960135
O      0.27743196    -1.09335878     2.33270392
H     -0.17767484     2.12265760     0.25057725
H     -1.20233150     1.48115578    -1.04116274
H     -1.63494579     1.19638633     0.64861099
H     -0.61149368    -0.85814238    -0.37495524
H      1.39054932    -0.49612787    -1.82305596
H      1.84670345     0.92656518    -0.85637504
H      1.89358160    -1.98857005     0.12971100
H      3.41294546     0.22939761     0.93536278
H      1.81622375     0.20356181     3.05312163
H      0.18005965     1.00223868     2.76656006
      20
Molecule      16371 -1898.94279972   CC1OC(C)C11CC1
C     -0.33572208     1.26816297    -1.24266976
C      0.23676000    -0.07840654    -0.84694712
O      1.62362479    -0.23083729    -1.24502957
C      2.03841374    -0.59667408     0.09631773
C      3.18611332     0.25506384     0.60120408
C      0.62255788    -0.33113147     0.61192158
C      0.20474683     0.43502545     1.83090897
C     -0.14223271    -1.03110611     1.68809111
H      0.24469741     2.08339065    -0.80164166
H     -0.31723183     1.37874260    -2.33156292
H     -1.37671887     1.35835656    -0.91204339
H     -0.37310323    -0.88847599    -1.27536011
H      2.31461810    -1.66163172     0.13180971
H      2.91631547     1.31486618     0.59710386
H      3.46263678    -0.03374583     1.62161902
H      4.06454946     0.11827335    -0.03746354
H      0.96932979     0.71321598     2.54926054
H     -0.59406489     1.16294843     1.73073860
H     -1.17687714    -1.29562766     1.49149264
H      0.38773873    -1.74571051     2.31065234
      19
Molecule      16372 -1775.05423276   CC1OC(C)C11CN1
C     -0.34259812     1.27934364    -1.26785096
C      0.23864974    -0.05191935    -0.83461121
O      1.62226765    -0.21382510    -1.23117335
C      2.04029478    -0.58349770     0.11212826
C      3.21864904     0.23150132     0.60253307
C      0.63663883    -0.27016012     0.62724687
C      0.18283559     0.45221814     1.83256772
N     -0.05992002    -0.99920414     1.67193698
H      0.24022393     2.10984692    -0.86013211
H     -0.33628267     1.35493220    -2.35980003
H     -1.38076621     1.37752649    -0.93045589
H     -0.37271800    -0.87992300    -1.22831642
H      2.26437654    -1.65844688     0.16398796
H      2.98649302     1.30041933     0.59140757
H      3.48602732    -0.06163844     1.62356359
H      4.08930096     0.06017839    -0.03810048
H      0.88799578     0.71096689     2.61788806
H     -0.65431962     1.13913484     1.73367957
H     -1.02732602    -1.16923917     1.40424546
      18
Molecule      16373 -1712.33591635   CC1OC(C)C11CO1
C     -0.36320579     1.27392766    -1.29072769
C      0.23592642    -0.03886207    -0.83048449
O      1.62526028    -0.19562093    -1.22390013
C      2.04539582    -0.56237303     0.11721015
C      3.24300105     0.23058938     0.59799336
C      0.64738733    -0.21892258     0.63031791
C      0.20367528     0.45372545     1.84908804
O     -0.07101806    -0.93783720     1.60486491
H      0.21078159     2.12176758    -0.90594115
H     -0.36425389     1.32597639    -2.38384659
H     -1.39952429     1.36190533    -0.94701150
H     -0.36671541    -0.88750957    -1.18582357
H      2.24277646    -1.64248095     0.18087627
H      3.03610859     1.30435140     0.57380000
H      3.50527860    -0.05713902     1.62183894
H      4.10883736     0.03183296    -0.04110166
H      0.91411732     0.65397665     2.64973653
H     -0.66442629     1.11067664     1.82298728
      19
Molecule      16374 -1768.51746662   CN1CC(O)C11CC1
C     -0.06481502     1.53903917    -0.00728451
N     -0.02388640     0.09880396     0.09708621
C     -1.26635001    -0.62226558     0.44989633
C     -0.43364691    -1.58363986     1.34406908
O     -0.16598387    -2.86406981     0.82339626
C      0.68920698    -0.54824519     1.20298062
C      2.16141018    -0.77435023     1.31522418
C      1.44492001     0.11139422     2.32223784
H      0.94167342     1.93370068    -0.18436514
H     -0.68436279     1.82418640    -0.86405478
H     -0.47556596     2.03399480     0.89226523
H     -1.97790618    -0.01629076     1.03265416
H     -1.79016687    -1.07857312    -0.39719657
H     -0.81748512    -1.74287212     2.35316655
H      0.26625297    -2.74508647    -0.02998942
H      2.49582512    -1.75721094     1.63136736
H      2.80649331    -0.28717226     0.59064485
H      1.62634343     1.17965518     2.26201003
H      1.30102936    -0.25900847     3.33260748
      18
Molecule      16375 -1712.55679969   OC1CC(O)C11CC1
O      0.56237268     0.80712410    -0.80834569
C      0.17177414    -0.27248800     0.00352299
C      0.14200435    -0.09898287     1.55088688
C     -1.19839588    -0.89113812     1.58467031
O     -2.23940091    -0.45791449     2.42484066
C     -1.31138113    -0.67385692     0.06650124
C     -2.42493726     0.08918604    -0.59991378
C     -2.16896277    -1.35972516    -0.94500616
H      0.02728478     1.56878973    -0.55993293
H      0.80908306    -1.10817083    -0.30126469
H      0.98465474    -0.47699186     2.13319749
H     -0.02611747     0.95199314     1.81640974
H     -1.04359365    -1.94467913     1.83668541
H     -2.39755306     0.47394178     2.23830863
H     -3.30723588     0.31990908    -0.01093068
H     -2.15734872     0.83910286    -1.33788814
H     -1.73412460    -1.57927804    -1.91520096
H     -2.88204117    -2.09758056    -0.59052895
      17
Molecule      16376 -1587.91835891   OC1CC(O)C11CN1
O      0.55781045     0.77730812    -0.86550954
C      0.13265917    -0.26313294    -0.02163160
C      0.12266493    -0.06890218     1.52440264
C     -1.25069535    -0.81118961     1.57989643
O     -2.29673860    -0.22675869     2.31954754
C     -1.36283236    -0.59742224     0.07362590
C     -2.44605280     0.11653844    -0.63602738
N     -2.22204993    -1.33024605    -0.84293247
H      0.07550151     1.57267872    -0.61389655
H      0.72508644    -1.13617586    -0.31532424
H      0.95979123    -0.47641347     2.09432310
H     -0.02055022     0.98472933     1.78386580
H     -1.13310510    -1.87578110     1.82288656
H     -2.23023253    -0.52545132     3.23133640
H     -3.35632271     0.36591061    -0.10055704
H     -2.16379843     0.80243527    -1.43133801
H     -1.73204153    -1.47760208    -1.72381981
      16
Molecule      16377 -1524.47966163   OC1CC(O)C11CO1
O      0.57151236     0.77642444    -0.87784461
C      0.11113295    -0.25921369    -0.05119901
C      0.12420524    -0.09076660     1.50091652
C     -1.26747153    -0.79716530     1.56373925
O     -2.29039315    -0.22072919     2.33914188
C     -1.39361040    -0.53242030     0.06641485
C     -2.48722029     0.15830373    -0.61761936
O     -2.20985761    -1.23321840    -0.84414417
H      0.12343203     1.58744939    -0.61419077
H      0.65147766    -1.15670919    -0.36659088
H      0.95476005    -0.53470500     2.05159381
H      0.01622202     0.96151189     1.78193904
H     -1.16602702    -1.87291990     1.76152833
H     -2.20942067    -0.54161666     3.24238180
H     -3.40336583     0.36959009    -0.07116240
H     -2.26224215     0.81413817    -1.45753626
      14
Molecule      16378 -1484.13833289   O=C1C2CC(C2)C1=O
O     -0.02511389     0.02544244    -0.02636212
C     -0.06944870     1.22184928     0.00266201
C     -1.24524868     2.18174957     0.06145212
C     -0.79034945     3.24673425    -0.99311646
C      0.34038479     3.55339970     0.04641776
C     -0.72581372     3.19546777     1.13652223
C      1.12039734     2.25112567    -0.00864508
O      2.29758765     2.03469088    -0.04834600
H     -2.24364740     1.75213607     0.08139104
H     -0.50390254     2.90466570    -1.99085280
H     -1.50368374     4.07056717    -1.06488731
H      0.90938912     4.47966827     0.05149976
H     -1.43229603     4.01385539     1.29086472
H     -0.38000767     2.80624613     2.09749349
      13
Molecule      16379 -1351.21990467   O=C1C2CC(N2)C1=O
O     -0.03837920     0.02874115    -0.00907461
C     -0.06899263     1.22277662     0.02027979
C     -1.23756142     2.20960523     0.03968369
C     -0.80464338     3.23919260    -1.04452706
C      0.28229707     3.54616058     0.02659542
N     -0.69180409     3.13207396     1.12087778
C      1.11149389     2.26089165     0.01008043
O      2.29149191     2.07761490    -0.02908568
H     -2.24212511     1.80553420     0.14028633
H     -0.50198982     2.88531918    -2.03639622
H     -1.52467933     4.05708143    -1.13637530
H      0.81236708     4.49163993     0.11398666
H     -1.36134857     3.89456098     1.23547722
      12
Molecule      16380 -1287.70527875   O=C1C2CC(O2)C1=O
O     -0.03063219     0.02106140     0.01389493
C     -0.06189337     1.21557258     0.01157556
C     -1.22682230     2.21228009     0.02664375
C     -0.83114636     3.25277666    -1.04635267
C      0.25906671     3.53331815     0.01347895
O     -0.69007789     3.11512001     1.06267529
C      1.11242542     2.25960762     0.00117186
O      2.29503785     2.08871239    -0.00672098
H     -2.23732058     1.85090706     0.20163692
H     -0.52994902     2.90411343    -2.03782951
H     -1.55532772     4.06667462    -1.11186114
H      0.73790706     4.49605008     0.17527821
      20
Molecule      16381 -1954.34937579   CC1=C(C)C2CC1C2
C     -0.03093918     1.47876353     0.10205748
C      0.00855436    -0.00797833     0.00977347
C     -0.00360080    -0.84458046    -1.03873490
C     -0.06086564    -0.60392767    -2.50818526
C      0.05907248    -2.23535173    -0.37377048
C     -0.97381285    -2.04417533     0.78769715
C      0.07744475    -0.96586547     1.21727270
C      1.15660945    -1.98321689     0.71447163
H      0.85441300     1.87414895     0.61773588
H     -0.07690184     1.94618567    -0.88594550
H     -0.90154548     1.82395329     0.67566107
H     -0.10094225     0.46358113    -2.74390768
H      0.81410238    -1.02637856    -3.02014192
H     -0.94171823    -1.07910024    -2.96030462
H      0.06216209    -3.11625930    -1.01728264
H     -1.97434298    -1.69474573     0.52044211
H     -1.02745417    -2.89901469     1.47038278
H      0.09951590    -0.53413443     2.21888969
H      1.30569568    -2.83224993     1.39019609
H      2.11485268    -1.57774547     0.37988284
      18
Molecule      16382 -1762.69041369   CC1=C(C)C2CC1O2
C     -0.03127180     1.47912325     0.09967494
C      0.00488970    -0.00569292     0.00508430
C     -0.00754271    -0.85540442    -1.03124193
C     -0.06277269    -0.65664656    -2.50514062
C      0.06320260    -2.21534590    -0.29879766
C     -1.00898263    -2.03674537     0.81537998
C      0.08036450    -0.99132188     1.19410272
O      1.08226226    -1.95581787     0.72507256
H      0.86034105     1.86939539     0.60734806
H     -0.08511046     1.94629104    -0.88806487
H     -0.89681435     1.82581691     0.67939195
H     -0.10661442     0.40412200    -2.76900054
H      0.81608893    -1.08958275    -3.00028235
H     -0.94134633    -1.14578836    -2.94593698
H      0.21101422    -3.13413348    -0.86688241
H     -2.00511453    -1.68441264     0.53793182
H     -1.04607004    -2.88127263     1.50815161
H      0.24629839    -0.61614066     2.20427104
      18
Molecule      16383 -1793.52246394   CC1C2CC(C2)C1=O
C     -0.14133667     1.53581647     0.02594161
C      0.06028405     0.02323707    -0.05397657
C      0.99332654    -0.52713802    -1.15817387
C      1.18116083    -2.00297072    -0.70285135
C      1.95715104    -1.34106220     0.48546174
C      2.41447386    -0.27712211    -0.57105654
C      0.83191679    -0.56668217     1.15410702
O      0.59998126    -0.41251450     2.32384449
H      0.81015681     2.07640429     0.00568568
H     -0.75059413     1.89619238    -0.80873575
H     -0.64945271     1.79434567     0.95943464
H     -0.92218739    -0.46413355    -0.10482550
H      0.74827853    -0.27353741    -2.18954347
H      0.28941616    -2.59357727    -0.47310808
H      1.85151377    -2.56739292    -1.35475827
H      2.64615839    -1.87955425     1.13256332
H      3.20788558    -0.66626699    -1.21285777
H      2.67691071     0.72371133    -0.21913582
      16
Molecule      16384 -1601.23348234   CC1C2CC(O2)C1=O
C     -0.05187824     1.53224538     0.00174252
C      0.03379725     0.00748071    -0.03924355
C      0.98173357    -0.57280494    -1.11083951
C      1.18578546    -2.04828297    -0.69916456
C      1.94627860    -1.31677603     0.43322337
O      2.30166142    -0.27204312    -0.53373403
C      0.80411455    -0.59352755     1.16606796
O      0.58346215    -0.48581086     2.33953112
H      0.94927439     1.96921779    -0.04464146
H     -0.64043832     1.91740695    -0.83684495
H     -0.52532640     1.85863830     0.93201172
H     -0.96931048    -0.43245972    -0.08742130
H      0.86836184    -0.24938104    -2.14522856
H      0.31384293    -2.65988685    -0.45208395
H      1.87254530    -2.57396211    -1.36334925
H      2.77385647    -1.72921588     1.00610520
      17
Molecule      16385 -1659.76191802   CC1N2CC(C2)C1=O
C     -0.10795710     1.54244327     0.00088327
C      0.06623416     0.03049162    -0.03764898
N      0.90222397    -0.48517219    -1.17107392
C      1.07412342    -1.92732496    -0.72963476
C      1.91992722    -1.36177510     0.44898947
C      2.30515030    -0.29241483    -0.61488866
C      0.83234888    -0.57449632     1.16924633
O      0.62469222    -0.43430226     2.34411079
H      0.84976134     2.07017730     0.02423357
H     -0.66422060     1.88539597    -0.87529404
H     -0.66094261     1.81998025     0.90265512
H     -0.92219731    -0.43957034    -0.10519302
H      0.14518781    -2.46221292    -0.51242686
H      1.66813576    -2.47952996    -1.46131600
H      2.62284038    -1.92948231     1.05622606
H      3.04307452    -0.64766089    -1.33732925
H      2.55751367     0.71938478    -0.29081719
      17
Molecule      16386 -1677.18409092   CN1C2CC(C2)C1=O
C     -0.04150347     1.36519943    -0.12735303
N     -0.03302357    -0.04273285     0.18454672
C     -1.18305401    -0.96463982     0.04156751
C     -0.74616357    -2.10795914     0.99507994
C      0.38151880    -2.24900325    -0.07991645
C     -0.72878805    -1.88458200    -1.13239480
C      1.06447816    -0.87076784     0.03184626
O      2.23056216    -0.55991201    -0.03898471
H      0.99397240     1.71186382    -0.09686468
H     -0.44838331     1.57005717    -1.12818895
H     -0.62570836     1.93167297     0.60598908
H     -2.14999638    -0.46678246     0.09292264
H     -0.46004240    -1.82741935     2.01078142
H     -1.43209506    -2.95794704     0.99651789
H      1.03860384    -3.11042824    -0.16495534
H     -1.41015366    -2.71399346    -1.33595398
H     -0.41744807    -1.40049200    -2.06164467
      16
Molecule      16387 -1606.26799081   OC1C2CC(C2)C1=O
O      0.02431419     1.38221361     0.11025002
C     -0.04627361    -0.02513733     0.04028622
C     -1.46114202    -0.55527065    -0.22986475
C     -1.14835499    -2.01637928    -0.66619125
C     -0.51151867    -1.32128782    -1.91608611
C     -1.65149401    -0.24857002    -1.74321499
C      0.61531126    -0.55531591    -1.26050810
O      1.72246287    -0.28709303    -1.64959349
H      0.91344349     1.62912195    -0.17442562
H      0.40006376    -0.49281248     0.93213406
H     -2.22681503    -0.32405454     0.50863859
H     -0.50269794    -2.62825712    -0.02916363
H     -2.04978739    -2.57173534    -0.93168501
H     -0.30402314    -1.82826505    -2.85568796
H     -2.60188785    -0.61797857    -2.13321688
H     -1.46184551     0.77026592    -2.08541871
      15
Molecule      16388 -1475.87277817   OC1C2CC(N2)C1=O
O      0.04777393     1.38385735     0.07957807
C      0.00254747    -0.01926844     0.04072075
C     -1.40353378    -0.58814684    -0.23062010
C     -1.14469084    -2.04185568    -0.69528635
C     -0.53452039    -1.27817701    -1.90750989
N     -1.53781078    -0.15279828    -1.68014146
C      0.67494585    -0.62260613    -1.23761185
O      1.81598227    -0.56519369    -1.59588001
H     -0.42372556     1.68116714    -0.71153487
H      0.46169648    -0.39191948     0.95993609
H     -2.19531655    -0.30611733     0.46214502
H     -0.50169422    -2.69458227    -0.09446262
H     -2.06646856    -2.56289528    -0.96680596
H     -0.41156519    -1.68945231    -2.90705219
H     -2.44119820    -0.47628743    -2.02652074
      14
Molecule      16389 -1411.70365986   OC1C2CC(O2)C1=O
O      0.05102348     1.37897373     0.09687322
C      0.01156025    -0.02556569     0.05051820
C     -1.39081821    -0.58799795    -0.24177091
C     -1.16372663    -2.04100012    -0.70411529
C     -0.54880632    -1.26541052    -1.89360145
O     -1.53025130    -0.19284669    -1.65820724
C      0.68106380    -0.62411857    -1.23494298
O      1.81487518    -0.55035725    -1.61140651
H     -0.39116273     1.69050878    -0.70390508
H      0.47307956    -0.39703521     0.96912939
H     -2.21781831    -0.26887304     0.39080614
H     -0.52184369    -2.69588886    -0.10867057
H     -2.09407035    -2.53701225    -0.98276650
H     -0.48756687    -1.62541599    -2.91802767
      22
Molecule      16390 -2091.77896958   CC1C2CC(C2)C1C
C     -0.14531653     1.54555480    -0.09548717
C      0.06952154     0.03274392    -0.03618589
C      0.96047443    -0.53712302    -1.16545718
C      1.19483914    -1.99729894    -0.68370947
C      1.98998707    -1.28034165     0.44449057
C      2.40159462    -0.25463293    -0.65090292
C      0.86530147    -0.54170488     1.20822015
C      1.35621271     0.46167270     2.25249385
H      0.79584706     2.10364412    -0.10216969
H     -0.69189643     1.81434920    -1.00620127
H     -0.73386780     1.90220471     0.75604680
H     -0.91718255    -0.44348700    -0.08219093
H      0.66012589    -0.30901751    -2.18986583
H      0.32068547    -2.59260061    -0.39953297
H      1.83740847    -2.56842520    -1.35826921
H      2.73182416    -1.80461018     1.04986233
H      3.16644198    -0.65104536    -1.32300309
H      2.66905070     0.76240579    -0.35241625
H      0.23904573    -1.27811861     1.72590392
H      2.03063797     1.21232906     1.82946237
H      0.52276685     0.99454681     2.72166445
H      1.90179805    -0.05739083     3.04830387
      20
Molecule      16391 -1907.17948901   CC1C2CC(C2)C1O
C     -0.15708088     1.53742128    -0.03178852
C      0.05755944     0.02525809    -0.04372460
C      0.99127428    -0.51062184    -1.15297436
C      1.18761338    -1.98435140    -0.69399323
C      1.95690688    -1.30713423     0.47538979
C      2.41447696    -0.25379444    -0.57377570
C      0.83352230    -0.55805469     1.20509541
O      1.40873630     0.41365664     2.06426747
H      0.78374950     2.08554931     0.05873765
H     -0.65221108     1.85956120    -0.95392236
H     -0.80037576     1.84561769     0.80128587
H     -0.92137752    -0.46252830    -0.12588291
H      0.73277637    -0.25537093    -2.18218524
H      0.29499956    -2.57418719    -0.45923976
H      1.85089670    -2.55228189    -1.35020321
H      2.66276432    -1.84910822     1.10478866
H      3.20094446    -0.63674454    -1.22817563
H      2.67161504     0.74403343    -0.21514698
H      0.20083888    -1.24510371     1.78500771
H      0.69650113     0.89200290     2.49906503
      20
Molecule      16392 -1904.21827182   CC1C2CC(O2)C1C
C     -0.10449461     1.53019253    -0.10864085
C      0.03953356     0.01233066    -0.02195558
C      0.99621541    -0.56178538    -1.09484886
C      1.20388508    -2.03095500    -0.67555234
C      1.93480128    -1.27600064     0.45280904
O      2.31309602    -0.25712235    -0.52965097
C      0.80335184    -0.56890901     1.23753130
C      1.33031247     0.43833890     2.25729681
H      0.87444865     2.01573933    -0.14065386
H     -0.64795510     1.80882050    -1.01834196
H     -0.66016303     1.93674281     0.74181441
H     -0.95086938    -0.44788405    -0.11026144
H      0.87298695    -0.23930802    -2.12986748
H      0.33323811    -2.64579482    -0.43128051
H      1.89538591    -2.55438004    -1.33646455
H      2.77727240    -1.68837165     1.01015381
H      0.17860721    -1.30738234     1.75216341
H      2.05015831     1.12106466     1.79814871
H      0.52460142     1.03507897     2.69553936
H      1.83647885    -0.08170630     3.07820383
      18
Molecule      16393 -1720.24881076   CC1C2CC(O2)C1O
C     -0.08531744     1.52457120     0.01154530
C      0.05654819     0.00602275    -0.01393541
C      1.04331009    -0.52475450    -1.07809521
C      1.17678470    -2.02337963    -0.73678492
C      1.89458489    -1.37476529     0.46022843
O      2.35034500    -0.30348726    -0.43683115
C      0.79568527    -0.62119149     1.23665834
O      1.34444494     0.31653379     2.13363821
H      0.89182497     2.01485441    -0.03120232
H     -0.66815269     1.86954640    -0.84886505
H     -0.58686507     1.86060029     0.92260125
H     -0.92895518    -0.45369935    -0.14416835
H      0.98522184    -0.13713955    -2.09563369
H      0.27054359    -2.60942768    -0.56290323
H      1.87181670    -2.54373109    -1.39643110
H      2.69271390    -1.84794506     1.03223885
H      0.15075890    -1.27468226     1.82916104
H      2.02622154     0.78892866     1.63849983
      18
Molecule      16394 -1723.92789877   OC1C2CC(C2)C1O
O      0.23183720     1.35983642     0.07346975
C      0.04382704    -0.04814836    -0.01431350
C     -1.39768712    -0.50959627    -0.25832413
C     -1.16506595    -1.98601707    -0.69577043
C     -0.51851556    -1.31233384    -1.94080276
C     -1.59426756    -0.20567546    -1.77770979
C      0.72410823    -0.65818602    -1.31023896
O      1.29548297     0.33734653    -2.12296600
H     -0.47462200     1.78785603    -0.42266328
H      0.46485115    -0.46029908     0.90622841
H     -2.13731075    -0.23401570     0.49466235
H     -0.53534696    -2.61772256    -0.06059364
H     -2.09740999    -2.50307747    -0.93080134
H     -0.37050413    -1.84131500    -2.88169790
H     -2.57947963    -0.51540026    -2.13176979
H     -1.35634080     0.78858942    -2.16783241
H      1.47973906    -1.41247784    -1.04939768
H      1.37817042     1.11729796    -1.55431469
      16
Molecule      16395 -1535.31047507   OC1C2CC(O2)C1O
O      0.03852755     1.38221416    -0.04000618
C      0.03107749    -0.03213551     0.00759508
C     -1.38562768    -0.59114747    -0.22416889
C     -1.17526322    -2.03295010    -0.72150088
C     -0.58906335    -1.22172584    -1.89768279
O     -1.58523473    -0.17093305    -1.61418450
C      0.70527078    -0.64423071    -1.28856954
O      1.32999778     0.32074347    -2.08633332
H     -0.61077677     1.61068453    -0.72324436
H      0.50231536    -0.33126158     0.94512268
H     -2.17952522    -0.28037191     0.45526099
H     -0.51905920    -2.70224501    -0.15888059
H     -2.11782019    -2.51735298    -0.97569998
H     -0.57972000    -1.55157257    -2.93502269
H      1.41452799    -1.44623070    -1.04512230
H      1.27961963     1.14866474    -1.58588993
      16
Molecule      16396 -1667.88502810   O=C1C=CC2CC1C2
O      0.00142069    -0.02846295    -0.04809125
C     -0.01241634     1.18331297     0.00061873
C     -1.25741897     1.99322302     0.05473565
C     -1.12316653     3.32630574     0.10699291
C      0.26690740     3.91796619     0.10840184
C      1.09916954     3.20742478    -1.00595974
C      1.25721971     2.03504392     0.01502081
C      1.13408979     3.11973466     1.13314383
H     -2.20952049     1.47486662     0.04937532
H     -1.98318859     3.98822298     0.14833339
H      0.26303624     5.00755170     0.15313459
H      0.60146177     3.00446725    -1.95675893
H      2.05555479     3.70644832    -1.18430907
H      2.13890898     1.39551046    -0.02557276
H      2.09642502     3.60380018     1.32048772
H      0.66735715     2.83897627     2.07985354
      14
Molecule      16397 -1474.90578607   O=C1C=CC2CC1O2
O      0.01488887    -0.02071330    -0.05313041
C      0.00234386     1.18665248     0.02909968
C     -1.23223030     2.01573228     0.11478590
C     -1.06928274     3.34600289     0.10269437
C      0.35833829     3.85281435     0.08580370
C      1.13938249     3.16560004    -1.06796402
C      1.27001270     2.05672871     0.00822872
O      1.12914309     3.06934827     1.04514383
H     -2.19235327     1.51253112     0.14167815
H     -1.90001477     4.04460848     0.09469370
H      0.45323269     4.92775844     0.24804035
H      0.60981492     2.94840234    -1.99658723
H      2.09998569     3.64491111    -1.26328776
H      2.17914016     1.45964687     0.09214657
      17
Molecule      16398 -1676.05206384   N=C1OCC2CC1C2
N     -0.07392393     1.26554892    -0.28533727
C     -0.04096589     0.04141969     0.03402245
O      1.12236926    -0.57560470     0.40791490
C      1.10748933    -1.97236246     0.76247706
C     -0.28093096    -2.58793372     0.66231946
C     -0.91885106    -2.16930484    -0.68841145
C     -1.26474904    -0.82922669     0.02971539
C     -1.29855093    -1.64576347     1.35760747
H      0.86218302     1.67116147    -0.21538098
H      1.81034302    -2.48080189     0.09134539
H      1.49600142    -2.04741047     1.78539197
H     -0.24737281    -3.64444742     0.93888974
H     -0.28059041    -2.12939009    -1.57521725
H     -1.82118611    -2.74368671    -0.90924762
H     -2.13100599    -0.24867919    -0.27959830
H     -2.26848936    -2.12693455     1.50108227
H     -0.99606101    -1.14287681     2.28010281
      16
Molecule      16399 -1547.46470597   N=C1OCC2CC1N2
N     -0.08878555     1.26671358    -0.25228919
C     -0.04610570     0.03912970     0.04520625
O      1.11554425    -0.60274611     0.36688750
C      1.05840669    -1.98292004     0.77874561
C     -0.33579188    -2.56410339     0.60991761
C     -0.93282101    -2.14227440    -0.75272728
C     -1.26666206    -0.84145614     0.02420631
N     -1.25809050    -1.61272509     1.32768385
H      0.84597943     1.67722546    -0.19178282
H      1.79201629    -2.52709107     0.17371667
H      1.35669318    -2.02802101     1.83150868
H     -0.36465664    -3.60928502     0.92752275
H     -0.28221860    -2.08604994    -1.63072144
H     -1.83709301    -2.70670134    -0.99233490
H     -2.15527113    -0.25697212    -0.20495320
H     -2.16817682    -2.06401830     1.41130192
      15
Molecule      16400 -1485.57093701   N=C1OCC2CC1O2
N     -0.08952627     1.26831178    -0.24837552
C     -0.04635094     0.03836660     0.03685326
O      1.11510958    -0.61526442     0.34385962
C      1.04225891    -1.99523604     0.75628030
C     -0.36244666    -2.54615997     0.58186112
C     -0.96197718    -2.12776560    -0.77455411
C     -1.26799169    -0.84350726     0.02636902
O     -1.26096230    -1.62378458     1.26088260
H      0.84672149     1.67827217    -0.20001415
H      1.77147738    -2.55308002     0.15793739
H      1.33466901    -2.04461655     1.81100886
H     -0.45067669    -3.57673837     0.93553144
H     -0.30635343    -2.05910984    -1.64473707
H     -1.87006031    -2.68266133    -1.00993367
H     -2.18073972    -0.27199233    -0.13182796
      18
Molecule      16401 -1799.56538013   O=C1CCC2CC1C2
O      0.05013864    -0.04587298    -0.10770112
C      0.01826222     1.15146065     0.04949580
C     -1.29157771     1.91263067     0.28860639
C     -1.10437835     3.31406711     0.92645634
C      0.34090811     3.81100577     0.78045368
C      0.91867245     3.41508409    -0.60758798
C      1.25258792     2.02851310     0.02265660
C      1.31789160     2.77464014     1.39645610
H     -1.75160472     2.01106553    -0.70307177
H     -1.96379717     1.27085637     0.86285704
H     -1.79399173     4.02804516     0.46356697
H     -1.36066891     3.27922503     1.99151002
H      0.43575843     4.85164763     1.09909475
H      0.25773144     3.44602394    -1.47867966
H      1.83577814     3.96345798    -0.83667117
H      2.11914338     1.46328990    -0.32065437
H      2.31485670     3.19096019     1.56115795
H      1.00151712     2.23296548     2.29311477
      16
Molecule      16402 -1610.29471907   O=C1CCC2CC1O2
O     -0.04086595     0.16547780    -0.72757522
C     -0.01010438     1.20153285    -0.11101457
C     -1.23549535     1.85253315     0.53685277
C     -1.08196518     3.38701449     0.72933164
C      0.40172872     3.76283667     0.69451210
C      1.06657584     3.37165608    -0.64185134
C      1.25643027     2.02548614     0.09457721
O      1.15919257     2.71103020     1.37166655
H     -2.12476341     1.57866790    -0.03483430
H     -1.33376297     1.37401853     1.51812122
H     -1.61395376     3.93819678    -0.05429926
H     -1.52075511     3.68867304     1.68483245
H      0.60668615     4.75183730     1.11166377
H      0.46335566     3.39107610    -1.55268338
H      2.01828774     3.87972113    -0.80346204
H      2.17039759     1.44283990    -0.02986125
      17
Molecule      16403 -1665.94539633   O=C1CCN2CC1C2
O      0.06104720    -0.02563059    -0.17738833
C      0.02986187     1.16463056     0.01912012
C     -1.27481320     1.92082914     0.31046868
C     -1.05218174     3.36436071     0.86189761
N      0.33416947     3.85010988     0.74829853
C      0.88606790     3.43288646    -0.58831745
C      1.25772533     2.05092568     0.01009113
C      1.24722671     2.82778675     1.35889025
H     -1.81955763     1.95268582    -0.64084657
H     -1.88391635     1.30538688     0.97774880
H     -1.69960241     4.07251425     0.33562626
H     -1.32532919     3.41079261     1.92070630
H      0.18015522     3.47486773    -1.42305869
H      1.76755709     4.03244601    -0.83356051
H      2.14594080     1.50821443    -0.31632357
H      2.21886946     3.27459847     1.58968372
H      0.86020285     2.32525831     2.25080918
      17
Molecule      16404 -1671.71848344   O=C1CNC2CC1C2
O     -0.02870225     0.07468277    -0.48507950
C      0.00282111     1.20578913    -0.06487780
C     -1.26956434     1.91274113     0.43800199
N     -1.11267333     3.34368756     0.76156068
C      0.26818172     3.81652500     0.69513738
C      0.98719215     3.41588537    -0.63048789
C      1.25855643     2.03722180     0.05729880
C      1.19750261     2.80775414     1.41434578
H     -2.05436214     1.75665230    -0.30816234
H     -1.59054649     1.35349769     1.32876866
H     -1.67874257     3.89679012     0.12866094
H      0.29721919     4.86435025     1.00210050
H      0.40305510     3.42962053    -1.55552631
H      1.92170500     3.96297554    -0.78238085
H      2.14146043     1.45726724    -0.21120737
H      2.16600961     3.25258252     1.65151277
H      0.80527573     2.29263940     2.29471194
      16
Molecule      16405 -1606.67524445   O=C1COC2CC1C2
O     -0.02202411     0.03415233    -0.34625899
C      0.01773901     1.19931064    -0.03666451
C     -1.26716034     1.96675054     0.31703912
O     -1.09632290     3.33686007     0.66700620
C      0.24196786     3.80045941     0.63900720
C      0.96316210     3.39288281    -0.67160997
C      1.26923488     2.03650440     0.04598738
C      1.19863540     2.83749639     1.38830477
H     -1.94429817     1.89362467    -0.54373280
H     -1.75110394     1.43744174     1.14795082
H      0.19927862     4.85137511     0.92723076
H      0.37498919     3.38064806    -1.59246139
H      1.87970501     3.96663494    -0.82656863
H      2.15671702     1.45899715    -0.21116705
H      2.15832295     3.30948708     1.61074495
H      0.81781416     2.33617773     2.28145594
      17
Molecule      16406 -1693.77920634   O=C1NCC2CC1C2
O     -0.00633822    -0.04319517     0.02266536
C      0.00753116     1.17176277     0.01671041
N     -1.13404208     1.93189949     0.04888022
C     -1.14176284     3.39009949     0.04070632
C      0.29889988     3.90274126    -0.00975997
C      1.08926801     3.13263075    -1.10336268
C      1.27314177     2.01742141    -0.03079976
C      1.16025290     3.14534085     1.03822340
H     -2.00401855     1.42248292     0.08024418
H     -1.70140741     3.76217696    -0.82906718
H     -1.64316704     3.77239180     0.94103169
H      0.31290873     4.99444639    -0.01671320
H      0.57397554     2.87430868    -2.03239682
H      2.03842135     3.62233866    -1.33432357
H      2.14675416     1.36869897    -0.05594489
H      2.12248344     3.63726962     1.19997372
H      0.70771062     2.89828218     2.00234598
      15
Molecule      16407 -1502.74336114   O=C1NCC2CC1O2
O      0.00697223    -0.04183659     0.02406171
C      0.01293227     1.17133171     0.01726180
N     -1.11602978     1.94765122     0.02134694
C     -1.07309623     3.40549438     0.07842474
C      0.38758937     3.83998640    -0.02841295
C      1.13240524     3.08784873    -1.15208446
C      1.27714378     2.03525562    -0.03301362
O      1.14369218     3.09140773     0.96419873
H     -1.99546655     1.46284529     0.11813538
H     -1.65838378     3.84415369    -0.74097788
H     -1.48942138     3.77030963     1.02648128
H      0.50215306     4.92144539     0.07461110
H      0.59146589     2.81846007    -2.06105409
H      2.08616768     3.56001447    -1.39016786
H      2.17809946     1.43341410     0.07899021
      16
Molecule      16408 -1625.01797374   O=C1OCC2CC1C2
O     -0.00623219     0.01182851    -0.29947387
C      0.02566251     1.16697011     0.02027522
O     -1.11811456     1.78577146     0.42900565
C     -1.09129233     3.17540824     0.81585276
C      0.29743313     3.78806941     0.70486695
C      0.90801752     3.39768521    -0.66654736
C      1.26177252     2.04153316     0.01445494
C      1.32240283     2.82548442     1.35973944
H     -1.80511681     3.69786238     0.16866392
H     -1.46212897     3.22425549     1.84611858
H      0.27521498     4.83791214     1.00587275
H      0.25335224     3.38157468    -1.54199762
H      1.80989972     3.97105245    -0.89199670
H      2.11763153     1.46111572    -0.32447955
H      2.29828517     3.29667096     1.49614239
H      1.03416021     2.30340455     2.27604020
      15
Molecule      16409 -1495.77361347   O=C1OCC2CC1N2
O      0.00397413     0.01608286    -0.29393298
C      0.03149132     1.16903912     0.03004700
O     -1.10672061     1.80569514     0.41178436
C     -1.04266058     3.18493843     0.83131384
C      0.34967688     3.76553286     0.65007438
C      0.92269513     3.37009030    -0.73144385
C      1.26677606     2.05550081     0.01488382
N      1.28058848     2.79517234     1.33232742
H     -1.78397227     3.73212097     0.23924448
H     -1.32976824     3.21726939     1.88683961
H      0.38907505     4.80367800     0.98799529
H      0.25719456     3.33424037    -1.59924755
H      1.82514219     3.93575232    -0.97548441
H      2.14741293     1.46892261    -0.24104869
H      2.19395105     3.24067594     1.41358903
      14
Molecule      16410 -1433.27116031   O=C1OCC2CC1O2
O      0.00503303     0.01805954    -0.30169740
C      0.03438401     1.16960687     0.02508566
O     -1.10152782     1.81454578     0.40577446
C     -1.02553229     3.19838713     0.81128061
C      0.37482298     3.75151038     0.61565259
C      0.95099464     3.35090414    -0.75772790
C      1.27145327     2.05944444     0.02387916
O      1.28459513     2.81689601     1.26595218
H     -1.76562679     3.75103827     0.22216093
H     -1.30514718     3.24423229     1.86873434
H      0.47331977     4.77664750     0.98104723
H      0.28145266     3.29542770    -1.61818213
H      1.85578207     3.90833182    -1.00066965
H      2.17885906     1.48476148    -0.15619825
      20
Molecule      16411 -1969.71645518   CC1=CCC2CC1C2
C     -0.00050589     1.50464465     0.04506038
C     -0.00287991     0.00620620    -0.01598120
C     -0.01906301    -0.70513176    -1.14701444
C     -0.01979179    -2.21632533    -1.08937880
C     -0.00028568    -2.69433732     0.37241742
C     -1.05634568    -1.90821983     1.20380236
C      0.01417226    -0.77794162     1.28856894
C      1.07969219    -1.91037139     1.17459610
H      0.88575421     1.87914051     0.57441683
H     -0.01397356     1.94998835    -0.95375029
H     -0.87088708     1.88092900     0.59892067
H     -0.03189746    -0.22098244    -2.12043059
H     -0.90378430    -2.61785378    -1.60598182
H      0.84894101    -2.61961170    -1.62994359
H     -0.00050206    -3.78527092     0.43698904
H     -2.01252086    -1.66515476     0.73281526
H     -1.22909116    -2.37875024     2.17576935
H      0.02684607    -0.13018027     2.16775088
H      1.27800128    -2.38127597     2.14148915
H      2.02312042    -1.66922094     0.67763472
      18
Molecule      16412 -1780.47842461   CC1=CCC2CC1O2
C     -0.01706968     1.50716070     0.04947916
C      0.00132819     0.01086327    -0.01148170
C     -0.00714915    -0.72402323    -1.12649088
C     -0.00065203    -2.23567046    -1.02184043
C     -0.02574003    -2.63126490     0.46132635
C     -1.10254474    -1.85418742     1.25253806
C      0.02280646    -0.79369998     1.28233091
O      1.00473847    -1.86737150     1.15465563
H      0.87099374     1.89323343     0.56671197
H     -0.04926080     1.95005063    -0.94984688
H     -0.88636356     1.87515132     0.61071954
H     -0.00700463    -0.26738099    -2.11303668
H     -0.86173370    -2.67166694    -1.54728401
H      0.89636019    -2.65162933    -1.49978546
H      0.07886729    -3.70778397     0.62080825
H     -2.04446509    -1.59857390     0.76365831
H     -1.27571142    -2.30160489     2.23279769
H      0.18380764    -0.19047333     2.17932512
      20
Molecule      16413 -1965.68094179   CC1C=CC2CC1C2
C     -0.15761141     1.55518182     0.00353415
C      0.03667682     0.03012744     0.00437217
C      0.75331063    -0.45429710    -1.24095561
C      1.85304245    -1.19937773    -1.12461936
C      2.34556053    -1.53885692     0.26633589
C      1.11644661    -1.98707605     1.11774634
C      0.79554042    -0.46992233     1.25406488
C      2.32968609    -0.23048514     1.11502267
H      0.80350532     2.07906017     0.01769753
H     -0.69947369     1.88206023    -0.89025483
H     -0.73173231     1.87566220     0.87967563
H     -0.96741966    -0.42285334     0.02092893
H      0.34686052    -0.17289299    -2.20917447
H      2.39452412    -1.56609781    -1.99148468
H      3.24319094    -2.15897657     0.26615879
H      0.37734830    -2.63159511     0.63441796
H      1.41754056    -2.41943267     2.07618168
H      0.30492614    -0.12828976     2.16981702
H      2.83571248    -0.36065769     2.07571223
H      2.68075113     0.68543032     0.63392200
      18
Molecule      16414 -1777.19466756   CC1C=CC2CC1O2
C     -0.06386865     1.55155178     0.03087144
C      0.01264858     0.01703891     0.01019049
C      0.74666717    -0.49080766    -1.21991370
C      1.85711352    -1.21183329    -1.06495986
C      2.28107041    -1.47526603     0.36546303
C      1.07010218    -2.02718933     1.15703714
C      0.74591920    -0.52148695     1.25617593
O      2.16683372    -0.22486611     1.11843614
H      0.94161427     1.97102402     0.12494994
H     -0.51370842     1.93925223    -0.88869541
H     -0.66689473     1.90300268     0.87520342
H     -1.01185355    -0.38459570     0.00916307
H      0.35472574    -0.22681738    -2.19868725
H      2.43014457    -1.60966845    -1.89572904
H      3.26491664    -1.93527277     0.47395859
H      0.37457885    -2.69065073     0.63992745
H      1.35905845    -2.43710478     2.12640289
H      0.33034259    -0.12602433     2.18818949
      18
Molecule      16415 -1779.81765714   OC1C=CC2CC1C2
O      0.13489187     1.39040101    -0.18886667
C      0.02440933    -0.02344609    -0.02625368
C      0.75882841    -0.50581141     1.20692049
C      0.09701309    -1.21674262     2.12205213
C     -1.36270568    -1.52835243     1.87173420
C     -1.50742464    -2.00203181     0.38932780
C     -1.44324450    -0.49155095     0.01798322
C     -2.06601558    -0.21237204     1.41695163
H     -0.15495057     1.79623185     0.63562623
H      0.49845049    -0.43153668    -0.92876813
H      1.80461314    -0.23290390     1.31169791
H      0.57569972    -1.57918770     3.02700558
H     -1.81687014    -2.12407351     2.66463575
H     -0.73122259    -2.66526401    -0.00115859
H     -2.49479551    -2.42486162     0.18298743
H     -1.97637148    -0.14124904    -0.86825068
H     -3.15399670    -0.31552551     1.39273245
H     -1.79958800     0.70886027     1.94377074
      16
Molecule      16416 -1591.91057416   OC1C=CC2CC1O2
O      0.05091938     1.39832054    -0.04677239
C      0.04960699    -0.02366462    -0.04246421
C      0.76089073    -0.55993053     1.18920225
C      0.04799161    -1.23307730     2.09374233
C     -1.41443740    -1.43948563     1.76238622
C     -1.52814524    -2.02871438     0.33284116
C     -1.39961631    -0.53918103    -0.04175731
O     -1.96022409    -0.17400103     1.25693565
H     -0.47959066     1.65084560     0.72110133
H      0.56647905    -0.32573666    -0.96112792
H      1.81210567    -0.32081301     1.31485384
H      0.46907103    -1.63481577     3.00950200
H     -2.01502208    -1.85067891     2.57521007
H     -0.75866013    -2.72930052     0.00579361
H     -2.52698512    -2.41110524     0.11380882
H     -1.97567726    -0.12953286    -0.87504136
      22
Molecule      16417 -2098.50336105   CC1CCC2CC1C2
C     -0.72424183     1.30149691     0.17057120
C      0.09840704     0.02776724    -0.04930901
C      0.96677585     0.14374867    -1.32835099
C      2.21889083    -0.76528208    -1.31007990
C      2.73305557    -0.96032161     0.12585578
C      1.64963282    -1.69780806     0.95851741
C      0.99356355    -0.30626689     1.16323280
C      2.42342760     0.29353776     0.99783997
H     -0.07191346     2.15953909     0.37267423
H     -1.32527610     1.54414813    -0.71270668
H     -1.40610393     1.19377724     1.02097270
H     -0.60402163    -0.80909685    -0.17025785
H      0.36021187    -0.04540942    -2.22022155
H      1.29848618     1.18517513    -1.41311456
H      1.99513629    -1.74925743    -1.74146579
H      2.99681290    -0.32064812    -1.94183022
H      3.74970908    -1.36151904     0.13974777
H      1.05921364    -2.47238113     0.45674736
H      2.05376183    -2.10119122     1.89160180
H      0.46654283    -0.12373599     2.10432742
H      2.97426383     0.26658183     1.94175950
H      2.53462752     1.28657234     0.55307897
      20
Molecule      16418 -1912.92747575   CC1CCC2CC1O2
C     -0.24251983     1.52953116     0.10860391
C      0.02240217     0.02353452    -0.00285521
C      0.83843025    -0.35935638    -1.27474493
C      2.36271865    -0.46585400    -1.00654991
C      2.60078214    -0.87509608     0.44589482
C      1.50282549    -1.82034243     0.98174607
C      0.77998768    -0.48132756     1.23332734
O      2.07217494     0.19203191     1.28754918
H      0.69985288     2.07819042     0.18825286
H     -0.78741721     1.89754598    -0.76642918
H     -0.83996247     1.76186470     0.99747367
H     -0.94374114    -0.49777298    -0.04390430
H      0.48216638    -1.32826111    -1.63938235
H      0.64052680     0.35412627    -2.08069470
H      2.82041888    -1.18381514    -1.69753860
H      2.86346949     0.49587401    -1.16132271
H      3.64816629    -1.09550030     0.67061321
H      1.05089928    -2.54991087     0.30626985
H      1.80193476    -2.30152978     1.91398896
H      0.21212587    -0.34907749     2.15978117
      20
Molecule      16419 -1907.34577902   CC1COC2CC1C2
C     -0.59308627     1.38101656     0.04640302
C      0.09682658     0.01569432    -0.01720941
C      1.06879031    -0.04182296    -1.22099031
O      2.13062552    -0.97975898    -1.06704142
C      2.56913376    -1.12620677     0.27668972
C      1.44465123    -1.76507493     1.13282410
C      0.89030343    -0.31828793     1.26322693
C      2.36385675     0.16943667     1.11209632
H      0.13058483     2.17948193     0.24770130
H     -1.09577682     1.61929599    -0.89753930
H     -1.34656399     1.40411607     0.84019353
H     -0.67410842    -0.75649660    -0.13992543
H      0.54504800    -0.31641846    -2.14172347
H      1.49064963     0.96262781    -1.37931910
H      3.55314699    -1.59705097     0.23244617
H      0.82062357    -2.51607158     0.64078457
H      1.82145775    -2.15330944     2.08326034
H      0.33631047    -0.04673986     2.16581578
H      2.90763254     0.10956143     2.05786837
H      2.56883922     1.13478680     0.64286346
      19
Molecule      16420 -1774.64446908   CC1COC2CN1C2
C     -0.56984385     1.41301706     0.09578246
C      0.09381166     0.04429035    -0.02716323
C      0.90272568    -0.06873102    -1.35025835
O      1.99460789    -0.98652078    -1.26891854
C      2.54218348    -1.08856710     0.03746735
C      1.47298124    -1.64236319     0.99876095
N      0.95042015    -0.23183362     1.15443140
C      2.35884554     0.22273540     0.83416732
H      0.18058860     2.20918688     0.15728280
H     -1.20587134     1.61946921    -0.77204055
H     -1.18404310     1.45691089     0.99841290
H     -0.68770541    -0.72483500    -0.01292733
H      0.26769357    -0.40801153    -2.17424582
H      1.28476829     0.92560522    -1.62574289
H      3.52062207    -1.56585223    -0.06316725
H      0.76148433    -2.36481209     0.58984347
H      1.87032768    -2.00095057     1.95355974
H      2.95378359     0.24694033     1.75092840
H      2.45542951     1.18008588     0.31725333
      20
Molecule      16421 -1909.20446207   CC1OCC2CC1C2
C     -0.31658542     1.54770317     0.05708799
C      0.07527163     0.07116586    -0.00335386
O      0.82106814    -0.20635114    -1.19583954
C      2.22658380    -0.40106276    -1.07786023
C      2.63884407    -0.88851229     0.31128534
C      1.50298230    -1.78244247     0.88515139
C      0.80603933    -0.43917973     1.24527528
C      2.22563232     0.18358607     1.35118500
H      0.55669260     2.19701542     0.16895377
H     -0.83305860     1.83148337    -0.86384194
H     -0.99030961     1.73310563     0.90107974
H     -0.84605983    -0.52016173    -0.11071278
H      2.49042913    -1.14222736    -1.84261844
H      2.76752776     0.52933448    -1.31833305
H      3.66794102    -1.25660604     0.30620733
H      0.98431938    -2.45760039     0.19918777
H      1.82450045    -2.32876162     1.77510208
H      0.14748826    -0.39600297     2.11650823
H      2.67101555     0.00211798     2.33282978
H      2.36403216     1.23492925     1.08279007
      18
Molecule      16422 -1723.41710607   CC1OCC2CC1O2
C     -0.18010043     1.55490865     0.07409363
C      0.05633128     0.04805403     0.00525618
O      0.79213782    -0.31514698    -1.17481832
C      2.20531390    -0.42162757    -1.01903772
C      2.55217498    -0.89426704     0.38553765
C      1.45565866    -1.84059060     0.91683261
C      0.78067542    -0.49314352     1.23978499
O      2.09194508     0.14389327     1.30294768
H      0.76067037     2.08093954     0.25300311
H     -0.61477459     1.90795153    -0.86440440
H     -0.87080339     1.80001631     0.88860794
H     -0.90543672    -0.47309302    -0.09487933
H      2.54533677    -1.13484053    -1.77926779
H      2.70189961     0.54357813    -1.19922741
H      3.61037134    -1.13584419     0.51541013
H      0.96292686    -2.51216405     0.21223901
H      1.77068166    -2.36950307     1.81663328
H      0.20627791    -0.36656836     2.16144365
      20
Molecule      16423 -1912.51143697   OC1CCC2CC1C2
O      0.40369140     0.96186436    -0.80147384
C      0.05967906    -0.13665077     0.03528587
C      0.61480295     0.05406502     1.46646883
C     -0.16827970    -0.73559964     2.54322257
C     -1.64202410    -0.90382787     2.13791665
C     -1.71571257    -1.73307403     0.82707403
C     -1.45570452    -0.39870594     0.07824527
C     -2.12482616     0.31313822     1.29277231
H      0.00080259     1.75234164    -0.42512275
H      0.53839972    -0.99655723    -0.44844192
H      1.68372724    -0.17499397     1.49712976
H      0.53529854     1.12453787     1.69229801
H      0.27154723    -1.72873395     2.69668518
H     -0.08921083    -0.21087160     3.50213814
H     -2.25815250    -1.22458690     2.98149476
H     -0.98965802    -2.54308038     0.69558503
H     -2.72114068    -2.11794130     0.63615762
H     -1.88569495    -0.26118115    -0.91656694
H     -3.21320046     0.32353640     1.19313580
H     -1.79016234     1.31637987     1.57643643
      18
Molecule      16424 -1729.03080578   OC1CCC2CC1O2
O      0.06417010     1.37481591    -0.20612541
C      0.07412100    -0.02845517    -0.00550033
C      0.74863430    -0.43735727     1.32944962
C     -0.25800190    -0.47023161     2.50825356
C     -1.64462164    -0.83023769     1.97827945
C     -1.58649999    -1.82421148     0.79600156
C     -1.37847859    -0.52934763    -0.00982016
O     -2.05044684     0.22652791     1.04686214
H     -0.64565499     1.70523741     0.36255912
H      0.63460413    -0.45263206    -0.84629998
H      1.19146576    -1.43193590     1.20733271
H      1.57441922     0.25066552     1.52707918
H      0.06523510    -1.18622947     3.27260302
H     -0.33211592     0.50786358     2.99626653
H     -2.38928831    -0.98397191     2.76334399
H     -0.80731931    -2.58828321     0.78309958
H     -2.55979321    -2.27357799     0.59424976
H     -1.86664163    -0.39969422    -0.97869421
      18
Molecule      16425 -1720.39062790   OC1COC2CC1C2
O      0.15006787     1.38517532    -0.30906907
C      0.02863009     0.00697256     0.01131768
C      0.69345308    -0.38076487     1.35614163
O     -0.21504843    -0.45482806     2.45516782
C     -1.52071779    -0.88001311     2.08742457
C     -1.52261777    -1.79548646     0.83046231
C     -1.43398831    -0.46766129     0.01824513
C     -2.18803382     0.20410488     1.20559046
H     -0.34086361     1.88975785     0.34813866
H      0.57432083    -0.50365443    -0.79045914
H      1.20414076    -1.34747299     1.24058003
H      1.45092800     0.36396351     1.61535399
H     -2.00950218    -1.21434337     3.00432371
H     -0.73314217    -2.54262359     0.72022495
H     -2.49447940    -2.27917539     0.70811445
H     -1.87515662    -0.41352857    -0.97854040
H     -3.26958828     0.07089604     1.12131924
H     -1.97566455     1.24536016     1.46722778
      18
Molecule      16426 -1739.07723237   CC12C(O)C3C1CC23
C      0.04144840     1.47043081    -0.00321913
C      0.04012625    -0.03165569    -0.05911850
C      0.53193329    -0.95645275    -1.19522900
O      1.88416156    -0.93323594    -1.58279988
C      0.04457564    -1.94396295    -0.12109068
C      0.55336591    -1.03402564     1.05543268
C     -0.81658726    -1.06113633     1.75854898
C     -1.15474985    -1.00883287     0.25597931
H      1.05444481     1.86237221    -0.14634680
H     -0.59092583     1.89291823    -0.79200691
H     -0.33002257     1.83941441     0.95917356
H     -0.04763181    -0.92521133    -2.12430215
H      2.42650732    -1.00620908    -0.78978954
H      0.02895693    -3.03492274    -0.12770785
H      1.54591198    -1.04912560     1.51191499
H     -1.07734449    -1.98235413     2.28929446
H     -1.08497809    -0.18673636     2.36020295
H     -2.12987741    -0.99752386    -0.23404735
      16
Molecule      16427 -1544.60138027   CC12C(O)C3C1OC23
C      0.02179561     1.47537924    -0.03190485
C      0.04295640    -0.02312064    -0.07672843
C      0.56345166    -0.97473215    -1.16409104
O      1.95552287    -0.86629457    -1.36706375
C      0.06295390    -1.96314217    -0.09092195
C      0.49617402    -1.00678837     1.06279372
O     -0.80338983    -1.01630058     1.72637950
C     -1.10974393    -1.01544264     0.30003903
H      1.03328725     1.88154576    -0.13169601
H     -0.58828771     1.88927353    -0.84213199
H     -0.39645246     1.81574038     0.92087463
H      0.01207655    -0.97113363    -2.11513911
H      2.23493648    -1.57634243    -1.95309243
H      0.05789623    -3.05269027    -0.07383645
H      1.39725788    -1.00412238     1.67265878
H     -2.15345272    -1.02550200    -0.01281862
      20
Molecule      16428 -1924.51443809   CC1C2C3CC2C13C
C     -0.16660868     1.59579979    -0.01480269
C     -0.03552595     0.07969404     0.00582998
C      1.18368200    -0.59332812    -0.65832553
C      2.13061197    -0.29387181     0.55499625
C      2.58221052    -1.76365638     0.65650317
C      1.09179612    -1.84465471     0.27752345
C      0.71253988    -0.60856678     1.17696298
C      0.34798027    -0.62872822     2.63690334
H      0.77857434     2.08741882     0.23895705
H     -0.47028706     1.95192683    -1.00563960
H     -0.92248981     1.93796355     0.70118706
H     -0.99477819    -0.39553193    -0.24281517
H      1.47915547    -0.60438686    -1.70946987
H      2.72093519     0.61038611     0.71140781
H      3.29955820    -2.10891610    -0.09534461
H      2.86629705    -2.13078726     1.64829937
H      0.46528032    -2.72314093     0.10819302
H      1.07706862    -1.19964916     3.22272004
H      0.31095931     0.38570634     3.05004131
H     -0.63602058    -1.08625729     2.79095171
      18
Molecule      16429 -1739.48825108   CC1C2C3CC2C13O
C     -0.16707100     1.61170064    -0.02397952
C     -0.04621197     0.09509766     0.00320329
C      1.17848722    -0.59244975    -0.64741225
C      2.13747483    -0.28613405     0.55340475
C      2.57130485    -1.76064102     0.68151419
C      1.07963962    -1.83860774     0.29991216
C      0.71030907    -0.59630884     1.16230187
O      0.36725371    -0.69266324     2.49839465
H      0.78284595     2.09883784     0.22202647
H     -0.47389341     1.96704945    -1.01362763
H     -0.91915006     1.96062556     0.69325409
H     -1.00390876    -0.38214823    -0.24217778
H      1.46869645    -0.61760015    -1.69620350
H      2.73189592     0.61773435     0.69384274
H      3.28880886    -2.12728579    -0.05916458
H      2.83732174    -2.10797534     1.68365858
H      0.44199384    -2.70932895     0.13976387
H      0.37986749     0.19102636     2.88179633
      19
Molecule      16430 -1795.53739685   CC1C2C3CN2C13C
C     -0.17815548     1.61023814    -0.02124144
C     -0.02638021     0.09900123     0.01647200
C      1.19389931    -0.56642554    -0.62861143
C      2.16073721    -0.23894941     0.54728007
C      2.52414873    -1.71515046     0.62738984
N      1.04346952    -1.81811588     0.27546403
C      0.75440478    -0.56534149     1.16715107
C      0.37019200    -0.69998291     2.61084726
H      0.76300454     2.11858156     0.21421651
H     -0.49989298     1.94804462    -1.01224289
H     -0.93001491     1.94854445     0.70002970
H     -0.96731271    -0.41640805    -0.21232337
H      1.45383981    -0.68532252    -1.68276608
H      2.77909928     0.65306750     0.69503074
H      3.18132214    -2.12505837    -0.14696487
H      2.77844286    -2.14202582     1.60313312
H      1.11667126    -1.26944881     3.17426159
H      0.27608815     0.28632924     3.07815952
H     -0.59144775    -1.21518252     2.70330330
      18
Molecule      16431 -1730.70939361   CC1C2C3OC2C13C
C     -0.15546948     1.60442707    -0.02024230
C     -0.04899799     0.08597455    -0.00020971
C      1.16130781    -0.59053525    -0.68550370
C      2.09405828    -0.34742489     0.54096471
O      2.52319787    -1.73729941     0.65262947
C      1.11290304    -1.80731153     0.28369313
C      0.68236336    -0.60035290     1.18456878
C      0.34984931    -0.63771542     2.64797498
H      0.79857345     2.08032295     0.23209182
H     -0.45435086     1.96608385    -1.01012814
H     -0.90357945     1.95853603     0.69760920
H     -1.01358905    -0.37418821    -0.24909711
H      1.45722610    -0.60591752    -1.73460418
H      2.82858258     0.43515297     0.72955463
H      0.65006976    -2.78644854     0.15712962
H      1.10628697    -1.21707483     3.18776818
H      0.32097364     0.36974866     3.07727045
H     -0.62651037    -1.10296029     2.82266851
      16
Molecule      16432 -1543.69902165   CC1C2C3OC2C13O
C     -0.15142390     1.61450200    -0.01538200
C     -0.05523138     0.09557379     0.00508656
C      1.15310729    -0.59346224    -0.66996366
C      2.11207326    -0.34774233     0.53561805
O      2.52260937    -1.74014108     0.64781150
C      1.10830892    -1.80988393     0.30730875
C      0.68612813    -0.59438972     1.17986649
O      0.33384183    -0.68321343     2.50466810
H      0.80867841     2.08452493     0.22617304
H     -0.45852749     1.97977220    -1.00094145
H     -0.89213667     1.97344185     0.70859204
H     -1.02021630    -0.36561386    -0.23599720
H      1.43924813    -0.62493809    -1.71828810
H      2.85711860     0.42926096     0.70173381
H      0.63513049    -2.78415975     0.19117320
H      0.27523328     0.20577104     2.87181768
      19
Molecule      16433 -1795.79404822   CC1N2C3CC2C13C
C     -0.12782867     1.56716350    -0.03467799
C     -0.00335970     0.05890490     0.05623733
N      1.19016849    -0.56527931    -0.66883116
C      2.09255806    -0.28633360     0.56604520
C      2.58186363    -1.73657898     0.58803241
C      1.08690012    -1.79574732     0.26941235
C      0.71126309    -0.61952010     1.23141408
C      0.35016735    -0.66909326     2.69397189
H      0.78406114     2.07547351     0.29356447
H     -0.32937333     1.87083944    -1.06726584
H     -0.95504669     1.92524210     0.58786459
H     -0.94107755    -0.42284108    -0.25464520
H      2.67245966     0.63503829     0.63759440
H      3.25732490    -2.02676488    -0.22100035
H      2.90589495    -2.14075843     1.55029073
H      0.45960063    -2.64482805    -0.01173633
H      1.08205890    -1.24949821     3.26666463
H      0.31180805     0.33751744     3.12515417
H     -0.63229426    -1.13200021     2.83990236
      17
Molecule      16434 -1612.35608767   CC1N2C3CC2C13O
C     -0.12980238     1.58425521    -0.04388375
C     -0.01895862     0.07620647     0.05634335
N      1.18147312    -0.56438661    -0.64566502
C      2.09924083    -0.27857218     0.56943684
C      2.56986788    -1.73570001     0.61639471
C      1.07394748    -1.79350610     0.29531041
C      0.70497707    -0.60801649     1.21984389
O      0.36340588    -0.73993190     2.55462043
H      0.78589003     2.08675669     0.28359656
H     -0.32591820     1.88502041    -1.07801249
H     -0.95744468     1.95192043     0.57270381
H     -0.95373787    -0.40823659    -0.25406851
H      2.68419146     0.64018510     0.62295071
H      3.24772448    -2.04902309    -0.18135457
H      2.87616554    -2.12158470     1.59052468
H      0.43838030    -2.63655400     0.01965192
H      0.33898233     0.13604316     2.95571535
      19
Molecule      16435 -1792.59123989   CN1C2C3CC2C13C
C      0.05554887     1.52112804    -0.16342630
N      0.04362365     0.06777466    -0.03089597
C     -1.09032973    -0.50309815     0.75348383
C     -0.24892681    -1.74274285     1.17387133
C     -0.63533015    -1.59906533     2.65772052
C     -0.52483370    -0.13976410     2.17455809
C      0.68520500    -0.48645213     1.21055093
C      2.15912650    -0.41739920     1.47947953
H      1.04192938     1.84687496    -0.51028587
H     -0.67496397     1.81808028    -0.92358524
H     -0.17840292     2.06891123     0.76556211
H     -2.12688370    -0.47867220     0.41201869
H     -0.08571312    -2.63418866     0.56804487
H     -1.63423973    -1.94632297     2.93847675
H      0.10128574    -1.93244044     3.39523503
H     -0.68439699     0.77357027     2.74804240
H      2.40731433    -0.94315781     2.40735775
H      2.72016983    -0.87964535     0.66083820
H      2.49650048     0.61979434     1.58127067
      18
Molecule      16436 -1663.41590566   CN1C2C3NC2C13C
C      0.05836387     1.52821776    -0.16117570
N      0.04161278     0.07313738    -0.04102698
C     -1.10831130    -0.49393193     0.72103262
C     -0.26544407    -1.72003061     1.18108643
N     -0.56476216    -1.58830718     2.64278076
C     -0.53576262    -0.17229462     2.15246674
C      0.68361165    -0.48336251     1.19643786
C      2.14977575    -0.43162499     1.49355333
H      1.05090892     1.85529201    -0.48776511
H     -0.65925334     1.83369605    -0.92983078
H     -0.18988586     2.06614626     0.77015592
H     -2.14085355    -0.46237498     0.36529684
H     -0.11514123    -2.67014162     0.66825640
H     -1.52916609    -1.87466679     2.83101103
H     -0.71198328     0.67629196     2.81463050
H      2.35284878    -0.96798579     2.42520624
H      2.72375466    -0.89804356     0.68655670
H      2.49793927     0.60037521     1.60861070
      17
Molecule      16437 -1597.06556444   CN1C2C3OC2C13C
C      0.05315363     1.53079063    -0.15272600
N      0.04533149     0.07473524    -0.03942287
C     -1.10756442    -0.49723424     0.71292547
C     -0.26238886    -1.70792260     1.19037938
O     -0.62830304    -1.58178930     2.59271050
C     -0.53272794    -0.20022643     2.14414480
C      0.70158237    -0.47909299     1.19024511
C      2.16822073    -0.41883582     1.48047235
H      1.04078795     1.86468015    -0.48661721
H     -0.67348901     1.83683463    -0.91228725
H     -0.18927098     2.06126289     0.78473672
H     -2.13859712    -0.47068834     0.35872162
H     -0.13980419    -2.69785820     0.75366533
H     -0.73843446     0.58433641     2.87236964
H      2.37981685    -0.95428097     2.41123652
H      2.74196035    -0.88189152     0.67150916
H      2.51101674     0.61487440     1.59520534
      16
Molecule      16438 -1553.67328466   OC1C2C3CC2C13O
O      0.19333723     1.43053536    -0.20271529
C      0.07169980     0.03257167    -0.08900487
C      0.04522823    -0.64080412     1.29862071
C     -1.46196834    -0.27920855     1.55316669
C     -1.83092179    -1.74033985     1.87699447
C     -0.78247437    -1.85789468     0.75124638
C     -1.32729088    -0.60559050     0.00180677
O     -2.33150477    -0.65873501    -0.94024715
H     -0.28161469     1.83446020     0.53207435
H      0.75203784    -0.39888654    -0.83019315
H      0.82364801    -0.69348961     2.05688488
H     -1.84604587     0.63553749     2.00949861
H     -1.53766472    -2.11334086     2.86304188
H     -2.84846752    -2.05537471     1.63063608
H     -0.36272624    -2.74610197     0.27803143
H     -2.45678093     0.23007384    -1.29174048
      15
Molecule      16439 -1423.65395019   OC1C2C3NC2C13O
O     -0.05052502     1.48126015    -0.09332497
C      0.03852772     0.07370229    -0.04016263
C      0.03671712    -0.61705975     1.33870859
C     -1.48549192    -0.33695695     1.57157875
N     -1.86589050    -1.76615263     1.82326049
C     -0.78333790    -1.83813759     0.78676823
C     -1.33356262    -0.60515159     0.01950102
O     -2.30540979    -0.65799072    -0.94604013
H      0.83420413     1.84977860    -0.01189489
H      0.74385179    -0.32317622    -0.78361520
H      0.81131427    -0.65576273     2.10258742
H     -1.95007913     0.50905968     2.07528086
H     -1.49656140    -2.06707814     2.72980883
H     -0.40660859    -2.77085342     0.36655979
H     -2.52192935     0.24719804    -1.19782748
      14
Molecule      16440 -1357.79369387   OC1C2C3OC2C13O
O     -0.04964532     1.48067228    -0.07951590
C      0.04568947     0.07335696    -0.04058100
C      0.04022963    -0.62457975     1.33463238
C     -1.48087859    -0.36476676     1.55324920
O     -1.79732347    -1.75790355     1.83930575
C     -0.79469738    -1.82852060     0.78667362
C     -1.33060220    -0.60353001    -0.00750330
O     -2.29122449    -0.64729112    -0.98206467
H      0.83139874     1.85408895     0.01858085
H      0.76014981    -0.31323633    -0.77958332
H      0.80435687    -0.67136879     2.10591800
H     -1.98727481     0.41854282     2.11244042
H     -0.46537701    -2.80320478     0.43063927
H     -2.47152623     0.25720510    -1.26415798
      20
Molecule      16441 -1935.06663732   CC12CC1C1CCC21
C     -0.01557120     1.55368913     0.04640903
C      0.03831848     0.05246833     0.01407699
C     -0.86447017    -0.81218187     0.84799041
C      0.62523545    -0.95149651     1.02400110
C      1.27915061    -1.75270805    -0.12219346
C      0.49023454    -2.92174015    -0.78920290
C     -0.11619908    -1.91459833    -1.82289938
C      0.67654139    -0.75331248    -1.14986737
H      0.94982507     1.99645076    -0.22573092
H     -0.76527474     1.94083478    -0.65550657
H     -0.28057892     1.91893954     1.04447186
H     -1.36235167    -0.28627575     1.65787703
H     -1.46911470    -1.60761795     0.42242909
H      1.09025054    -0.76189556     1.98559299
H      2.35852744    -1.87290122    -0.02500861
H      1.13866062    -3.67211480    -1.24829906
H     -0.22424023    -3.44103868    -0.14492164
H      0.19924632    -2.10992680    -2.85085972
H     -1.20508602    -1.81456999    -1.81765731
H      1.32217382    -0.15292245    -1.79287699
      18
Molecule      16442 -1747.84165713   CC12CC1C1COC21
C     -0.00440111     1.54839249     0.02236856
C      0.03460444     0.04702386     0.01519924
C     -0.87776861    -0.82241515     0.82669995
C      0.60849319    -0.96060756     1.03582361
C      1.29446922    -1.76110262    -0.09347775
C      0.49091089    -2.85287349    -0.82961690
O     -0.13258311    -1.86234956    -1.69165081
C      0.67150349    -0.80017140    -1.11833596
H      0.96108669     1.97996319    -0.26651493
H     -0.75985545     1.92860926    -0.67631278
H     -0.25408472     1.93057743     1.01770933
H     -1.39447845    -0.30680874     1.63078452
H     -1.46536429    -1.59895341     0.34893047
H      1.05849785    -0.76453774     2.00227565
H      2.37106960    -1.88838030     0.00627199
H      1.10662902    -3.54807958    -1.41365745
H     -0.24326338    -3.42184171    -0.24739326
H      1.23934984    -0.24483032    -1.87007050
      18
Molecule      16443 -1747.82973445   CC12CC1C1OCC21
C     -0.02833581     1.55276001     0.05457314
C      0.03226928     0.05252977     0.01004890
C     -0.85315617    -0.82795753     0.84657345
C      0.63550888    -0.95212868     1.01793454
C      1.23923094    -1.74588881    -0.15637402
O      0.43104753    -2.81674038    -0.71485935
C     -0.06558438    -1.94573304    -1.76603332
C      0.67429341    -0.73436408    -1.16605670
H      0.93180674     2.00254021    -0.22401077
H     -0.78786532     1.94066272    -0.63582673
H     -0.28469058     1.90714115     1.05835420
H     -1.35890913    -0.31008924     1.65597610
H     -1.41736425    -1.65615581     0.43140111
H      1.12454817    -0.77174610     1.96860582
H      2.29584410    -2.01189809    -0.07813103
H      0.31151666    -2.26009441    -2.74725229
H     -1.16096298    -1.90851384    -1.79584641
H      1.31580615    -0.14211869    -1.81767203
      17
Molecule      16444 -1621.69091854   CC12CN1C1COC21
C      0.09891383     1.53038944     0.06104335
C     -0.08060387     0.04487151    -0.03399872
C     -0.97414289    -0.75624050     0.81531950
N      0.48495587    -0.93089452     1.01094848
C      1.04468904    -1.76862896    -0.12474397
C      0.17527307    -2.84179090    -0.79738940
O     -0.39935987    -1.85474130    -1.69870406
C      0.47766291    -0.82484286    -1.18335931
H      1.11074217     1.83192209    -0.23165679
H     -0.61039057     2.04866687    -0.59514133
H     -0.07135153     1.87253040     1.08584997
H     -1.43166783    -0.25491203     1.66317624
H     -1.58033142    -1.54200929     0.37798650
H      2.10240101    -1.96940721     0.03371241
H      0.75381855    -3.59134850    -1.35164853
H     -0.57858980    -3.34904307    -0.18487756
H      1.04712053    -0.31336766    -1.96257242
      17
Molecule      16445 -1621.63946276   CC12NC1C1COC21
C     -0.06780433     1.53184702     0.02604041
C      0.11343346     0.04613207     0.01132407
N     -0.78943830    -0.86327826     0.75187974
C      0.66765156    -0.91987577     1.01526361
C      1.29743013    -1.79308440    -0.09348156
C      0.38310822    -2.81448843    -0.81284383
O     -0.07415776    -1.80544357    -1.75391682
C      0.74477033    -0.80223607    -1.13798325
H      0.81913223     2.04284476    -0.36387538
H     -0.92336855     1.83064929    -0.59127028
H     -0.24365863     1.89870097     1.04368620
H     -1.20883240    -0.31259687     1.50102418
H      1.05693692    -0.74771427     2.01202978
H      2.35887081    -2.01294158     0.00266397
H      0.92257557    -3.61536778    -1.33194881
H     -0.43993757    -3.22571564    -0.22316396
H      1.36108443    -0.24005041    -1.84611734
      17
Molecule      16446 -1621.57859434   CC12NC1C1OCC21
C     -0.01482607     1.56383555     0.07868384
C      0.10648905     0.07363102     0.00865051
N     -0.82586490    -0.83081916     0.70987152
C      0.63059950    -0.93824359     0.98421779
C      1.25516111    -1.75958353    -0.17150411
O      0.47128935    -2.83107859    -0.72003136
C     -0.11798356    -1.94689649    -1.71105437
C      0.69098796    -0.73972670    -1.18191050
H      0.90215580     2.05252238    -0.26786089
H     -0.84072208     1.92429285    -0.54645778
H     -0.20381346     1.89421379     1.10617324
H     -1.22922069    -0.30625982     1.48606404
H      1.00462103    -0.81900948     1.99504555
H      2.31603529    -2.00026321    -0.06329089
H      0.15471537    -2.26121345    -2.72555380
H     -1.20423796    -1.88437060    -1.60789339
H      1.32652162    -0.18704649    -1.87200181
      18
Molecule      16447 -1751.82508724   CC12OC1C1CCC21
C     -0.09581382     1.53091228     0.06416091
C      0.15687965     0.05989252     0.00452514
O     -0.75914349    -0.80814419     0.69073215
C      0.64057915    -0.92877198     0.99137433
C      1.29266596    -1.79543887    -0.11076294
C      0.40204044    -2.89702255    -0.75887569
C     -0.11478635    -1.86223582    -1.80899721
C      0.77635880    -0.76046897    -1.16347691
H      0.79714291     2.09109426    -0.23167342
H     -0.90893163     1.81311887    -0.61495256
H     -0.37982304     1.82953296     1.07697059
H      0.91879977    -0.82626504     2.03575666
H      2.35705903    -1.98923871     0.02329789
H      0.98115097    -3.71342252    -1.19685751
H     -0.36249154    -3.31653386    -0.10278691
H      0.17319315    -2.09933238    -2.83596776
H     -1.18769113    -1.66443285    -1.77776357
H      1.46691406    -0.20424490    -1.79845634
      16
Molecule      16448 -1561.10111425   CC12OC1C1COC21
C     -0.11398781     1.51718581     0.03654211
C      0.14908138     0.04792445     0.00341763
O     -0.73616382    -0.81920731     0.71967611
C      0.66284833    -0.92491006     0.99761624
C      1.29486253    -1.81372343    -0.10116415
C      0.34631100    -2.80431053    -0.81708704
O     -0.07888854    -1.78316559    -1.75933608
C      0.77680058    -0.80721976    -1.15150756
H      0.76120177     2.07783116    -0.30743706
H     -0.95612873     1.77222544    -0.61661052
H     -0.36019880     1.83923756     1.05205989
H      0.97296808    -0.79630052     2.02911241
H      2.34812874    -2.06414596     0.00723247
H      0.85644402    -3.62462367    -1.33466155
H     -0.48876972    -3.18893619    -0.22545339
H      1.41010860    -0.26492750    -1.85931662
      16
Molecule      16449 -1560.96243465   CC12OC1C1OCC21
C     -0.06539847     1.54810234     0.08478640
C      0.14365660     0.07162979     0.00343691
O     -0.78295678    -0.78939279     0.66906324
C      0.60576530    -0.94182528     0.98330021
C      1.25336471    -1.78337666    -0.15476598
O      0.44045195    -2.82367628    -0.71540459
C     -0.09384522    -1.92117160    -1.72065137
C      0.74837057    -0.74336689    -1.17892825
H      0.84251058     2.08640320    -0.20579987
H     -0.87234079     1.86316836    -0.58679168
H     -0.33704875     1.83851924     1.10307088
H      0.88211818    -0.86352323     2.02988667
H      2.30163535    -2.05930379    -0.01450484
H      0.18609930    -2.24973844    -2.72812975
H     -1.17961218    -1.81809067    -1.64268426
H      1.41719674    -0.20991924    -1.85187904
      18
Molecule      16450 -1747.46013137   OC12CC1C1CCC21
O     -0.06558662     1.43499386     0.05092810
C     -0.00846755     0.05079671     0.04999436
C     -0.28783386    -0.75913182    -1.18033128
C     -1.17614693    -0.93226187     0.03691675
C     -0.49474431    -1.77113315     1.14041337
C      0.48669552    -2.92021455     0.74797468
C      1.68054927    -1.90878718     0.77892542
C      0.69405959    -0.76547617     1.16362559
H      0.62928284     1.76795888    -0.52770861
H     -0.75804193    -0.18368902    -1.97231698
H      0.36943289    -1.54680044    -1.53738735
H     -2.24084840    -0.74292933    -0.03231162
H     -1.11115945    -1.92643175     2.02603728
H      0.56186718    -3.69812903     1.51142199
H      0.29025779    -3.40716413    -0.21061353
H      2.41086207    -2.12894696     1.56131517
H      2.22325403    -1.77342008    -0.16112477
H      0.90924412    -0.17170812     2.05217527
      16
Molecule      16451 -1559.97222471   OC12CC1C1COC21
O     -0.06166743     1.42846081     0.06636435
C     -0.01457775     0.04734526     0.04094923
C     -0.27330102    -0.76997944    -1.18444788
C     -1.18432457    -0.94278321     0.01639226
C     -0.52788724    -1.78089606     1.13588425
C      0.52443936    -2.84848959     0.76472961
O      1.57573749    -1.84741638     0.69966305
C      0.66530486    -0.80878165     1.13961474
H      0.62177355     1.76693670    -0.52295563
H     -0.73498948    -0.20723855    -1.99008450
H      0.41999992    -1.54024500    -1.50516019
H     -2.24666556    -0.74964722    -0.06551802
H     -1.14268700    -1.94855046     2.01833690
H      0.72468658    -3.57406073     1.56215740
H      0.39434384    -3.38197250    -0.18390675
H      1.01456945    -0.25759861     2.01622827
      16
Molecule      16452 -1559.88625591   OC12CC1C1OCC21
O     -0.17755870     1.42162830     0.00776291
C     -0.07251430     0.04303948     0.02654563
C     -0.33071177    -0.80315867    -1.18423961
C     -1.21352086    -0.97979665     0.03198723
C     -0.46144539    -1.77720218     1.11656552
O      0.46929748    -2.79866665     0.66475561
C      1.59534109    -1.89174124     0.79785665
C      0.65879565    -0.72250033     1.16007534
H      0.47430680     1.76988364    -0.61044227
H     -0.81151168    -0.25904868    -1.99127858
H      0.32824487    -1.60487924    -1.50000048
H     -2.28594169    -0.83656088    -0.01718624
H     -1.04274469    -2.09157728     1.98580224
H      2.25709250    -2.20535067     1.61451846
H      2.17785343    -1.80980697    -0.12771277
H      0.86111652    -0.12198092     2.04498279
      17
Molecule      16453 -1620.12716494   OC12CC1N1CCC21
O     -0.17413994     1.43378283     0.05804148
C     -0.07208163     0.05605454     0.02033734
C     -0.34815582    -0.75922111    -1.21108986
C     -1.18362832    -0.98207126     0.03942345
N     -0.51750946    -1.75664886     1.10666395
C      0.41758638    -2.86032146     0.68642280
C      1.63885965    -1.89843438     0.75369267
C      0.62616918    -0.77683609     1.11032440
H      0.46279751     1.80364980    -0.56267937
H     -0.88359360    -0.20692291    -1.97782542
H      0.34490813    -1.50035465    -1.59728314
H     -2.26287239    -0.87876306     0.02271576
H      0.42971783    -3.66966951     1.42114070
H      0.19714846    -3.28923769    -0.29569805
H      2.34649897    -2.12633108     1.55318070
H      2.19665769    -1.75878725    -0.17607913
H      0.78140177    -0.21978578     2.03880676
      18
Molecule      16454 -1803.78098874   CC12C=CC3C1CC23
C      0.01265114     1.54865001    -0.02666666
C      0.03602695     0.03545334    -0.00879356
C      0.46780406    -0.69898151    -1.27737747
C      0.38951418    -1.99190507    -0.96357420
C     -0.08538397    -1.98096727     0.47853044
C      0.64514622    -0.78990967     1.20065421
C     -0.62758121    -0.53273368     2.04063449
C     -1.14297106    -0.82449314     0.61207228
H      1.00789678     1.95048033    -0.24810999
H     -0.66976583     1.91803736    -0.80053865
H     -0.30999214     1.97315093     0.92823376
H      0.76405675    -0.22785396    -2.20507642
H      0.60411140    -2.86457011    -1.56425617
H     -0.24502355    -2.91500571     1.01839732
H      1.68846326    -0.77621168     1.53059770
H     -0.86376138    -1.28139150     2.80213817
H     -0.77739150     0.47420690     2.43659514
H     -2.17805923    -0.85099363     0.25788194
      17
Molecule      16455 -1672.39242861   CC12C=CC3C1CN23
C     -0.01138919     1.51619701     0.00229856
C      0.08673307     0.01040780     0.02327682
C      0.47209043    -0.69842885    -1.26744923
C      0.35497077    -1.99066344    -0.96875685
C     -0.08779607    -1.95657518     0.47561611
C      0.68173040    -0.82280702     1.21715247
C     -0.62308355    -0.56220803     1.97380707
N     -1.14964574    -0.81496485     0.55779456
H      0.94771426     1.95169763    -0.29829430
H     -0.76718387     1.83434179    -0.72325142
H     -0.27957593     1.93968403     0.97289746
H      0.73977964    -0.21470241    -2.19667807
H      0.50033340    -2.86888324    -1.58089699
H     -0.35946586    -2.87568178     0.99591533
H      1.71849389    -0.83374321     1.58056218
H     -0.95114579    -1.31756246     2.69358252
H     -0.82578094     0.43948924     2.35768176
      16
Molecule      16456 -1609.56492556   CC12C=CC3C1OC23
C      0.00287052     1.54259257     0.00012918
C      0.04826242     0.03634068    -0.05071252
C      0.46798052    -0.71565568    -1.30462757
C      0.38787923    -2.00898446    -0.97983730
C     -0.07819043    -2.00583627     0.46201176
C      0.60674619    -0.79190352     1.17400540
O     -0.59449550    -0.51504466     1.97082265
C     -1.09195872    -0.82455718     0.62498486
H      0.98865149     1.97608568    -0.20079780
H     -0.69348826     1.94373734    -0.74433066
H     -0.32357049     1.87036907     0.99088582
H      0.76213061    -0.26218032    -2.24172029
H      0.59946308    -2.88102843    -1.58260595
H     -0.24103155    -2.92547470     1.02055083
H      1.57753659    -0.72956809     1.67389828
H     -2.17316989    -0.80166766     0.46167093
      16
Molecule      16457 -1618.66130282   OC12C=CC3C1CC23
O     -0.07430605     1.40618695     0.07294263
C      0.01105098     0.01641065     0.04922360
C      0.91638304    -0.71503866     1.03878956
C      0.68916005    -2.00196864     0.77697133
C     -0.33481047    -1.96728963    -0.34832417
C     -1.33082196    -0.78701480    -0.03795456
C     -1.42850953    -0.46944017    -1.54995064
C      0.06521619    -0.79331802    -1.31280406
H      0.79715175     1.76728283    -0.12011596
H      1.55857148    -0.24692165     1.77201610
H      1.10718091    -2.88618469     1.23720580
H     -0.72562850    -2.89129707    -0.77206758
H     -2.12598998    -0.79003211     0.71198094
H     -1.99088543    -1.17865982    -2.16300636
H     -1.66588653     0.56293626    -1.81107439
H      0.88600046    -0.80284867    -2.03613533
      15
Molecule      16458 -1491.87866219   OC12C=CC3C1NC23
O      0.11398818     1.38360480     0.08736136
C      0.07052202     0.00801281     0.07454280
C      0.92678109    -0.74906172     1.06749701
C      0.66820656    -2.03315151     0.80784850
C     -0.33620477    -1.98447171    -0.33459665
C     -1.29514648    -0.77318779    -0.06281530
N     -1.33714773    -0.35624383    -1.51508289
C      0.08662189    -0.80551375    -1.27901039
H     -0.49374944     1.66856124    -0.61066489
H      1.58054336    -0.29578725     1.79821586
H      1.06369948    -2.92062371     1.28077298
H     -0.74266009    -2.89608702    -0.77215633
H     -2.17447217    -0.72951462     0.58624525
H     -1.84048584    -1.05455454    -2.06838387
H      0.84270620    -0.80009924    -2.06939483
      14
Molecule      16459 -1420.81070479   OC12C=CC3C1OC23
O     -0.06045927     1.40869161     0.08916210
C      0.03120348     0.03040387     0.06609832
C      0.93431517    -0.71629063     1.03943902
C      0.70369621    -2.00581945     0.78254851
C     -0.32605490    -1.98920376    -0.32968107
C     -1.29892980    -0.78594888    -0.06734803
O     -1.40249952    -0.50015399    -1.50130667
C      0.01500849    -0.79968417    -1.28862195
H      0.81431077     1.78045444    -0.06518323
H      1.58797278    -0.25750611     1.76899649
H      1.13088642    -2.88419201     1.24579330
H     -0.73361058    -2.90147155    -0.75774156
H     -2.20769278    -0.73542165     0.53703146
H      0.68503260    -0.76539439    -2.15191011
      20
Molecule      16460 -1948.82854749   CC12CCC3C1CC23
C      0.01737123     1.52236345    -0.04679965
C      0.03465310     0.00884996     0.00064198
C      0.46313626    -0.70256733    -1.29159464
C      0.35639631    -2.18667174    -0.85833850
C     -0.10819726    -1.99227307     0.58157820
C      0.64886078    -0.78135638     1.21686720
C     -0.61275379    -0.47464133     2.05769151
C     -1.13976989    -0.81971646     0.64492526
H      1.01285987     1.91289732    -0.28877574
H     -0.66733779     1.87686072    -0.82626809
H     -0.29469941     1.97479728     0.89839713
H     -0.20042845    -0.45392093    -2.12737698
H      1.47816509    -0.41794731    -1.59057079
H     -0.36765485    -2.75244868    -1.45362138
H      1.31278154    -2.71646326    -0.91630240
H     -0.28754740    -2.87321896     1.20154337
H      1.69253619    -0.76403161     1.54218958
H     -0.85069557    -1.19056534     2.84981916
H     -0.74911736     0.54810217     2.41554939
H     -2.17837244    -0.84705341     0.30441042
      18
Molecule      16461 -1754.55161588   CC12CCC3C1OC23
C      0.00467548     1.51457941    -0.01089283
C      0.04682475     0.00707129    -0.04286654
C      0.46463793    -0.71751934    -1.32201559
C      0.35563079    -2.20621560    -0.87470003
C     -0.10161524    -2.01834886     0.56600826
C      0.60872549    -0.78393233     1.18921483
O     -0.58208624    -0.45931517     1.98784367
C     -1.08792397    -0.82003611     0.65546446
H      0.99000373     1.94226537    -0.22840323
H     -0.69467887     1.90639235    -0.75821197
H     -0.31331307     1.85810493     0.97695997
H     -0.20079285    -0.47864225    -2.15845809
H      1.47912332    -0.44286038    -1.63003269
H     -0.36986688    -2.77179840    -1.46742626
H      1.31106032    -2.73596279    -0.93858674
H     -0.28496782    -2.87960846     1.20709341
H      1.58333097    -0.71098315     1.67583229
H     -2.16757086    -0.79079653     0.49583480
      19
Molecule      16462 -1818.60652746   CC12CCN3C1CC23
C      0.01960556     1.53291726    -0.05365434
C      0.03042582     0.01917527    -0.00620628
C      0.42536242    -0.71405557    -1.28896111
C      0.29579264    -2.16740974    -0.77463190
N     -0.12769453    -2.00790246     0.63545923
C      0.64074167    -0.80640278     1.18525079
C     -0.58039941    -0.49546980     2.06875731
C     -1.10767564    -0.83520076     0.66340560
H      1.01160280     1.91907887    -0.31453034
H     -0.67908043     1.89119000    -0.81832298
H     -0.27167379     1.98432967     0.89885992
H     -0.25278799    -0.48468909    -2.11813147
H      1.43968867    -0.45680592    -1.61297483
H     -0.45682925    -2.75142042    -1.31285330
H      1.23753773    -2.72351167    -0.80715042
H      1.69188245    -0.89363191     1.47335525
H     -0.79927437    -1.23168405     2.84272622
H     -0.70318793     0.52772258     2.42368662
H     -2.14161286    -0.95676944     0.32918083
      18
Molecule      16463 -1760.11009476   CC12COC3C1CC23
C      0.01794065     1.52135800    -0.04249951
C      0.03190041     0.01121666     0.00265640
C      0.46689583    -0.72909297    -1.26281801
O      0.35719712    -2.09915032    -0.85404747
C     -0.08850276    -1.96956419     0.47880003
C      0.64822417    -0.80620085     1.20357887
C     -0.63190136    -0.55593144     2.03149526
C     -1.15207455    -0.84067575     0.60490949
H      1.01603310     1.91451011    -0.26744554
H     -0.66064872     1.88236675    -0.82387455
H     -0.30500867     1.96063884     0.90528429
H     -0.19141246    -0.53524817    -2.12008897
H      1.50024812    -0.50285239    -1.55753123
H     -0.22516649    -2.94413808     0.94589792
H      1.68732570    -0.78874881     1.53768638
H     -0.87203530    -1.30006725     2.79648295
H     -0.78090320     0.45264280     2.42148379
H     -2.18424508    -0.86286975     0.25022955
      17
Molecule      16464 -1630.94103562   CC12COC3C1NC23
C      0.00715692     1.51231108    -0.01124757
C      0.03777276     0.00488979    -0.01672313
C      0.46555713    -0.73869352    -1.27767741
O      0.35841548    -2.11666362    -0.87066614
C     -0.08024421    -1.99274485     0.45957017
C      0.62673655    -0.81239243     1.18840021
N     -0.61028802    -0.49322092     1.98823255
C     -1.12172573    -0.84582615     0.61494052
H      0.99899201     1.92771853    -0.22238640
H     -0.68068803     1.89560744    -0.77337141
H     -0.32030154     1.87454584     0.96590735
H     -0.19551449    -0.54844522    -2.13275850
H      1.49751114    -0.51607281    -1.57748495
H     -0.21837833    -2.96301622     0.93730484
H      1.63183651    -0.75731807     1.61030723
H     -0.80726534    -1.26459282     2.63378118
H     -2.18268319    -0.83025879     0.35922277
      16
Molecule      16465 -1563.78120719   CC12COC3C1OC23
C      0.00840506     1.51691327    -0.01708899
C      0.04393733     0.01140659    -0.03785467
C      0.46745786    -0.74300705    -1.29078046
O      0.35630543    -2.12021259    -0.86986398
C     -0.07924504    -1.99954023     0.45697879
C      0.60924880    -0.80615346     1.17885471
O     -0.59975620    -0.55240386     1.96646859
C     -1.10168244    -0.83881150     0.62019129
H      0.99748950     1.94119192    -0.22192837
H     -0.68354554     1.90907683    -0.77052965
H     -0.31939718     1.86221455     0.96712897
H     -0.19341836    -0.56246905    -2.14773395
H      1.49992229    -0.53013789    -1.59479570
H     -0.21996776    -2.96139903     0.94418022
H      1.57608445    -0.73197512     1.67763425
H     -2.17844837    -0.80364860     0.45168675
      18
Molecule      16466 -1762.24739201   CC12OCC3C1CC23
C      0.03370676     1.51184828    -0.10629568
C      0.02065563     0.01410327     0.03531615
O      0.41729822    -0.59620455    -1.18906947
C      0.35392413    -1.99732672    -0.89318281
C     -0.10116354    -1.95794310     0.55575238
C      0.65423117    -0.76591173     1.23699517
C     -0.60985457    -0.48227272     2.07966491
C     -1.15507032    -0.80384878     0.66978143
H      1.03729683     1.85766208    -0.37182416
H     -0.64970538     1.82208864    -0.90252267
H     -0.26843320     2.00357984     0.82122158
H     -0.36040497    -2.49436871    -1.56207875
H      1.34058020    -2.45869697    -1.02878305
H     -0.25260198    -2.88958419     1.10111584
H      1.69858113    -0.75222290     1.55396503
H     -0.83843320    -1.21482430     2.85776628
H     -0.74917882     0.53418507     2.45610099
H     -2.19315402    -0.83383873     0.33391693
      16
Molecule      16467 -1565.93858474   CC12OCC3C1OC23
C      0.02553592     1.50835502    -0.08485111
C      0.03380857     0.01166039    -0.00968273
O      0.41868941    -0.60502497    -1.21672785
C      0.35444211    -2.01508654    -0.91221060
C     -0.09277377    -1.98754148     0.53727070
C      0.61426969    -0.77647529     1.21619475
O     -0.57812671    -0.46618969     2.00879660
C     -1.10504051    -0.81254982     0.68640327
H      1.02104727     1.88703129    -0.33489187
H     -0.67101628     1.85154729    -0.85556306
H     -0.28050470     1.91421777     0.88197538
H     -0.36119876    -2.50741602    -1.58144448
H      1.34082233    -2.47170125    -1.05699094
H     -0.24478350    -2.91028077     1.09341410
H      1.58787044    -0.72002480     1.70393630
H     -2.18564454    -0.79919600     0.54116590
      18
Molecule      16468 -1764.11172264   OC12CCC3C1CC23
O     -0.06269495     1.38095784     0.06302744
C      0.00607799    -0.01265069     0.03021311
C      0.93316693    -0.71057712     1.03059003
C      0.61342335    -2.18941313     0.69096588
C     -0.41957981    -1.98014489    -0.42146331
C     -1.34665873    -0.77774637    -0.04846597
C     -1.45012509    -0.41443442    -1.55111154
C      0.03316695    -0.79964881    -1.33487336
H      0.83032285     1.72889250    -0.03074820
H      1.98491836    -0.45033608     0.86162005
H      0.68634632    -0.43724498     2.06104720
H      1.48945455    -2.74408237     0.34041150
H      0.19751700    -2.73614101     1.54290481
H     -0.87377667    -2.85275129    -0.89210466
H     -2.13636386    -0.76903461     0.70563009
H     -2.04265871    -1.08825868    -2.17605784
H     -1.65311982     0.63213457    -1.78290193
H      0.84268227    -0.81649839    -2.06873900
      16
Molecule      16469 -1570.51626632   OC12CCC3C1OC23
O      0.13629836     1.36376829     0.10794721
C      0.08446047    -0.01200721     0.08765134
C      0.96030904    -0.75304194     1.08022404
C      0.59129746    -2.22285425     0.71030245
C     -0.41765139    -1.98876885    -0.41633093
C     -1.28929985    -0.75445799    -0.07539068
O     -1.34601367    -0.34130090    -1.49176598
C      0.04515174    -0.78700935    -1.27721471
H     -0.47766604     1.65657238    -0.58170650
H      2.01956893    -0.52545341     0.93110514
H      0.70809032    -0.49346049     2.11224508
H      1.45721943    -2.79802875     0.37004549
H      0.14751455    -2.76607811     1.54957955
H     -0.89206862    -2.82861729    -0.92035535
H     -2.20526875    -0.68022278     0.51250564
H      0.72685314    -0.75174656    -2.12819766
      17
Molecule      16470 -1633.58159546   OC12CCN3C1CC23
O     -0.05340998     1.39079254     0.07563588
C      0.01759894     0.00015023     0.03412312
C      0.95471193    -0.72426027     0.99907093
C      0.57257165    -2.16758495     0.60161055
N     -0.45873426    -1.98881261    -0.45994725
C     -1.31610374    -0.79930907    -0.03586441
C     -1.47664104    -0.43300513    -1.52365385
C     -0.00048039    -0.81543491    -1.31585912
H      0.84173148     1.74458274     0.04842202
H      2.00759659    -0.48297255     0.81215373
H      0.73244542    -0.47813991     2.04172621
H      1.40837525    -2.74266584     0.19317583
H      0.14059348    -2.74090375     1.42651356
H     -2.07954135    -0.89610847     0.73926657
H     -2.06776640    -1.12636282    -2.12270486
H     -1.68241380     0.61373767    -1.74492870
H      0.79552525    -0.93245305    -2.05557828
      16
Molecule      16471 -1573.57035490   OC12COC3C1CC23
O     -0.06245475     1.38087728     0.06563791
C      0.00355625    -0.00633776     0.02302742
C      0.90317727    -0.74079122     1.02178027
O      0.61400600    -2.10102027     0.68715575
C     -0.33792013    -1.95778275    -0.35742929
C     -1.33475267    -0.80395930    -0.04521779
C     -1.42279939    -0.50182028    -1.56012689
C      0.07266413    -0.81897125    -1.32879241
H      0.80885584     1.73669150    -0.13999530
H      1.97183297    -0.52824273     0.87864679
H      0.63631616    -0.52924103     2.06452088
H     -0.67755896    -2.92648893    -0.71739100
H     -2.12902530    -0.79737404     0.70168802
H     -1.98777344    -1.20986211    -2.17233680
H     -1.65652620     0.53008242    -1.82332286
H      0.89107346    -0.82993842    -2.05047239
      15
Molecule      16472 -1446.00583748   OC12COC3C1NC23
O      0.13513879     1.35380063     0.10708225
C      0.06512579    -0.01831571     0.06739231
C      0.91647448    -0.78499695     1.06499194
O      0.58159452    -2.14312292     0.72156507
C     -0.33842950    -1.97571564    -0.33699886
C     -1.30005388    -0.78645961    -0.06246386
N     -1.32832301    -0.38568765    -1.51756120
C      0.09744406    -0.82247069    -1.28275938
H     -0.46290277     1.66691505    -0.58706857
H      1.99017176    -0.61063802     0.93228601
H      0.64589012    -0.57599591     2.10611641
H     -0.69923908    -2.92834097    -0.72209156
H     -2.17674557    -0.73012952     0.58388224
H     -1.82839256    -1.08824990    -2.06951500
H      0.85707242    -0.80830794    -2.06524844
      14
Molecule      16473 -1377.55208452   OC12COC3C1OC23
O      0.15557563     1.36331202     0.12737478
C      0.07849035    -0.00697906     0.08012442
C      0.92398564    -0.78803755     1.06923806
O      0.57738214    -2.14325822     0.71364806
C     -0.34077583    -1.97507808    -0.34021785
C     -1.28563819    -0.77317150    -0.07634324
O     -1.32424867    -0.44478317    -1.50925621
C      0.08074635    -0.80879170    -1.27245743
H     -0.43907568     1.69160832    -0.56165706
H      1.99922331    -0.62345593     0.93782474
H      0.65683224    -0.58846378     2.11292970
H     -0.71052734    -2.91754736    -0.73453766
H     -2.20899968    -0.69717374     0.49751953
H      0.77335029    -0.77492032    -2.11319645
      15
Molecule      16474 -1514.11508774   CC12C3C(CN13)C2=O
C     -0.00054874     1.52245636     0.05310917
C     -0.04475341     0.03096661     0.00141930
C      0.08439669    -1.02191065     1.08461364
C     -0.43134341    -2.10282887     0.05670289
C      1.00455202    -2.08480291    -0.48626102
N      1.22611954    -0.75233402     0.19453306
C     -1.04254124    -0.88006180    -0.66210521
O     -2.04826776    -0.69027265    -1.28559690
H      0.67383976     1.86165250     0.84342918
H      0.36053423     1.93000163    -0.89637251
H     -0.99946190     1.92796984     0.23848398
H      0.05999198    -0.91458179     2.16026884
H     -1.01852619    -2.99857423     0.23822004
H      1.67014719    -2.81356424    -0.01815459
H      1.14718732    -2.08561288    -1.57276608
      16
Molecule      16475 -1641.66642746   CC12C3CC(C13)C2=O
C     -0.00781671     1.49221098     0.04113196
C     -0.02759758    -0.00304017    -0.04016453
C     -0.94856752    -0.90126900     0.80308783
C     -1.08554329    -2.25340524     0.09460273
C      0.43071249    -2.11742215    -0.22092445
C      0.53087847    -1.05959411     0.95323834
C      0.50000159    -0.87852878    -1.13514230
O      1.02061447    -0.65018663    -2.19267408
H      0.93948234     1.88713800    -0.33854607
H     -0.81460610     1.92936412    -0.55668694
H     -0.13422917     1.83679017     1.07249412
H     -1.64128107    -0.43291639     1.49207636
H     -1.28152682    -3.05548596     0.81126339
H     -1.76952116    -2.33760197    -0.75727951
H      1.07453124    -2.97527752    -0.39208861
H      1.24106727    -0.90511453     1.75085751
      15
Molecule      16476 -1521.75501552   CC12C3CC(N13)C2=O
C      0.04044666     1.50267603     0.01675133
C     -0.10051286     0.01531429     0.01038685
C     -0.00307432    -0.86618282     1.22407889
C     -0.54660204    -2.25685469     0.92466173
C      0.13471195    -2.04672645    -0.44200521
N      1.07622350    -0.96447946     0.20304145
C     -0.60573622    -0.87260520    -1.08236250
O     -1.13251777    -0.67713478    -2.14095515
H      0.75845260     1.82163789     0.77747592
H      0.38451738     1.86034189    -0.95770035
H     -0.92188498     1.97762158     0.23355239
H      0.18723125    -0.41853096     2.19450380
H     -0.02555902    -3.00832838     1.52326927
H     -1.62461513    -2.44193979     0.94507122
H      0.55142902    -2.85504478    -1.03686577
      15
Molecule      16477 -1514.19289891   CC12C3CN(C13)C2=O
C      0.01337153     1.48680182     0.06905169
C      0.00097589    -0.00672902    -0.05049158
C     -1.01131418    -0.93378540     0.68958754
C     -1.02285851    -2.24494421    -0.09016484
N      0.48693949    -2.10408955    -0.24962581
C      0.44472590    -1.10481079     0.91726480
C      0.53664154    -0.89257804    -1.12483312
O      0.99374309    -0.76146143    -2.21561101
H      0.99582759     1.89022846    -0.19383640
H     -0.72536392     1.93898306    -0.60036271
H     -0.22243970     1.80432547     1.08949261
H     -1.75735818    -0.49707686     1.34391951
H     -1.25061543    -3.11197410     0.53441830
H     -1.56855901    -2.30796941    -1.03787165
H      1.13153674    -1.07771535     1.74945447
      14
Molecule      16478 -1443.84406736   CC12C3OC(C13)C2=O
C     -0.01125286     1.50572939     0.04142070
C     -0.02284963     0.01283892    -0.04741377
C     -0.91123890    -0.92873217     0.76854300
O     -1.08571408    -2.15555964     0.05294602
C      0.34396870    -2.10328909    -0.21368974
C      0.54983718    -1.07167978     0.95246844
C      0.49364482    -0.87153369    -1.14285613
O      1.04881554    -0.66393218    -2.18438344
H      0.95071401     1.90839433    -0.29048151
H     -0.79189370     1.93604006    -0.59431176
H     -0.19051422     1.84735598     1.06585359
H     -1.70142715    -0.57725433     1.42024234
H      0.82010020    -3.06494116    -0.38102527
H      1.26410314    -0.95136449     1.75318770
      14
Molecule      16479 -1451.07234893   OC12C3CC(C13)C2=O
O     -0.08820677     1.35323119     0.08401656
C      0.07307616    -0.00611478     0.05532139
C     -0.19825096    -0.84961296    -1.21248697
C      0.49016663    -2.20500879    -1.03345769
C      0.00664543    -2.12104409     0.44410650
C     -1.06296785    -1.05139587    -0.00549953
C      0.78888917    -0.91119596     1.01794519
O      1.47932809    -0.74523829     1.98239074
H      0.60317425     1.76144863    -0.44889973
H     -0.45080794    -0.32181848    -2.12466207
H     -0.02407339    -2.99296403    -1.59052339
H      1.57078364    -2.27369936    -1.20225454
H     -0.17035809    -2.99884181     1.05821697
H     -2.10694196    -0.90085197     0.21988246
      14
Molecule      16480 -1378.00263632   OC12C3CN(C13)C2=N
O      0.05804598     1.34895322    -0.14598626
C      0.11712534    -0.00859974    -0.01897877
C     -0.09506323    -0.91688724    -1.24476806
C      0.60167620    -2.22210101    -0.89172579
N      0.05532348    -2.06824266     0.52765208
C     -0.98092686    -1.08978457    -0.05111318
C      0.79875562    -0.86008803     0.98098638
N      1.53315057    -0.63366818     1.97343232
H     -0.00110734     1.72574433     0.74038138
H     -0.33258238    -0.47192199    -2.20371566
H      0.14920593    -3.09700326    -1.36481701
H      1.69399641    -2.28026862    -0.94503244
H     -2.03667428    -1.07115649     0.17100690
H      1.68517657    -1.49236028     2.50718425
      13
Molecule      16481 -1323.76322786   OC12C3CN(C13)C2=O
O     -0.15474675     1.34638861     0.04100899
C      0.04590186    -0.00533703     0.05267060
C     -0.08101208    -0.89898098    -1.23516283
C      0.62306973    -2.20419623    -0.88778365
N      0.00377325    -2.09202268     0.50414571
C     -1.00065324    -1.09871581    -0.08459997
C      0.74694002    -0.89933345     1.02733718
O      1.50128987    -0.80900070     1.94031759
H      0.58175842     1.77143586    -0.41293504
H     -0.28077305    -0.41888431    -2.18698166
H      0.21940812    -3.07443305    -1.41143522
H      1.71791037    -2.24196784    -0.88454898
H     -2.06356805    -1.08502487     0.10073365
      13
Molecule      16482 -1318.00771101   OC12C3NC(C13)C2=O
O     -0.06745522     1.35328651     0.08557126
C      0.07946608    -0.00537547     0.06526696
C     -0.20161456    -0.86591619    -1.17288945
N      0.56224068    -2.12634901    -1.00292929
C      0.01419578    -2.11271663     0.40582292
C     -1.08549913    -1.05323947     0.01606708
C      0.78543273    -0.91850070     1.02541743
O      1.44766617    -0.76769976     2.01018661
H      0.61183775     1.75044356    -0.47124985
H     -0.39352601    -0.39036941    -2.12756243
H      0.05543389    -2.84970793    -1.51440120
H     -0.11349851    -3.05118108     0.93614580
H     -2.12350658    -0.88631086     0.26659786
      12
Molecule      16483 -1252.62373438   OC12C3OC(C13)C2=O
O     -0.06094196     1.36774216     0.13697513
C      0.09429829     0.01324702     0.08768684
C     -0.16733614    -0.85491002    -1.15319516
O      0.54020341    -2.08740819    -1.00741812
C      0.03971405    -2.10423527     0.36537908
C     -1.06388139    -1.05674542     0.00853563
C      0.79507461    -0.92073561     1.03751864
O      1.43819817    -0.79075209     2.03721743
H      0.57062059     1.78178863    -0.46222575
H     -0.33228712    -0.43436229    -2.13794752
H     -0.06848611    -3.08850587     0.81048832
H     -2.11337250    -0.93589425     0.22924655
      17
Molecule      16484 -1626.97392076   CC12C3C(CN13)C2O
C     -0.06628303     1.47906114     0.08638870
C     -0.07739395    -0.01474692     0.03239072
C      0.04471813    -1.04532841     1.10660638
C     -0.43202282    -2.10229507     0.03165926
C      1.02023681    -2.08051201    -0.45564093
N      1.21487587    -0.75124786     0.22514745
C     -1.05021448    -0.91129206    -0.75183466
O     -2.40380709    -0.63506594    -0.47034792
H      0.57561787     1.83471997     0.89666725
H      0.31268212     1.89821595    -0.85224750
H     -1.07935669     1.86341257     0.24248140
H      0.08351956    -1.00253001     2.18766425
H     -1.01015865    -3.01186694     0.18516415
H      1.66800942    -2.81323923     0.03206768
H      1.20469536    -2.08486069    -1.53708316
H     -0.97527980    -0.94289681    -1.84418927
H     -2.49317638    -0.54587485     0.48661041
      18
Molecule      16485 -1755.49413510   CC12C3CC(C13)C2O
C      0.01092503     1.47191111     0.03716621
C     -0.00255180    -0.02587503    -0.03272028
C     -0.95862076    -0.88702504     0.80734149
C     -1.09383763    -2.24836947     0.12753141
C      0.41260941    -2.10061499    -0.21027615
C      0.53843822    -1.04338503     0.95643603
C      0.45734710    -0.89180938    -1.19108990
O     -0.36908381    -0.88106766    -2.33522662
H      0.98792696     1.87559786    -0.25287322
H     -0.74118526     1.90398825    -0.63215531
H     -0.20544385     1.82318216     1.05174411
H     -1.64358144    -0.41101394     1.49821746
H     -1.26493797    -3.04352971     0.85849564
H     -1.78285383    -2.34824952    -0.71661519
H      1.04807982    -2.97047151    -0.36705246
H      1.20977151    -0.93322925     1.79507752
H      1.49868974    -0.64694871    -1.44822439
H      0.04984457    -1.41224253    -3.01992395
      17
Molecule      16486 -1637.15024181   CC12C3CC(C1O)N23
C     -0.06713562     1.46109298    -0.01594517
C      0.08407917    -0.02514630     0.07503692
C      0.83786128    -0.84382314    -0.92385794
C      1.08868855    -2.23105494    -0.36040848
C     -0.30974119    -2.05125606     0.25182850
C     -0.17651595    -0.90399031     1.27801272
O      0.82965162    -0.93588833     2.26370915
N     -0.66158156    -0.98336098    -0.83295113
H      0.74862119     1.96449803     0.51405949
H     -0.05036331     1.79003197    -1.05932092
H     -1.01452860     1.78796352     0.42549763
H      1.30055849    -0.37876388    -1.78775982
H      1.08466282    -2.98399282    -1.15235439
H      1.92983201    -2.38847344     0.31986264
H     -0.98372736    -2.89039263     0.41528958
H     -1.15860885    -0.65971011     1.70558374
H      0.48929460    -1.39598059     3.03730907
      16
Molecule      16487 -1564.67854573   CC12C3OC(C13)C2O
C      0.00993485     1.50840858     0.07303204
C      0.04233282     0.01439465    -0.03409091
C     -0.92298881    -0.92646826     0.69573517
O     -1.02601459    -2.14831219    -0.05260679
C      0.42274897    -2.04598696    -0.22889135
C      0.53961188    -1.04185260     0.96473647
C      0.53992230    -0.84743252    -1.20609979
O     -0.19505215    -0.90743538    -2.39167199
H      1.00538470     1.94183225    -0.07468676
H     -0.65608544     1.93457465    -0.68505500
H     -0.35076277     1.83354673     1.05498560
H     -1.76024019    -0.61144516     1.30470575
H      0.91088440    -3.00619265    -0.37879858
H      1.14927336    -0.98894969     1.85497976
H      1.58041243    -0.61871356    -1.45254833
H     -1.03335772    -1.32431806    -2.14703618
      20
Molecule      16488 -1938.98668897   CC1C2CC3C2C13C
C     -0.01858544     1.60093718    -0.06351039
C      0.09186552     0.08226660     0.00691383
C      1.12624137    -0.69997678    -0.86040080
C      2.51477135    -0.13040072    -0.46114519
C      2.24377168    -0.73296688     0.91474247
C      1.26007316    -1.72820211     0.33631125
C      0.73457687    -0.61630053     1.21224137
C      0.19331892    -0.69844874     2.60923313
H      0.93397089     2.09534394     0.14683044
H     -0.35610965     1.92652726    -1.05437916
H     -0.74701389     1.97005696     0.66740206
H     -0.89710315    -0.36536363    -0.15613814
H      0.90220550    -0.94360840    -1.89758827
H      3.31943052    -0.66935327    -0.97024858
H      2.68517976     0.94751425    -0.55995455
H      2.94642360    -0.89651042     1.72296129
H      1.18885387    -2.80413766     0.40855970
H      0.77452260    -1.39881602     3.21921352
H      0.22373600     0.27622902     3.11092556
H     -0.84786596    -1.04186394     2.61324661
      18
Molecule      16489 -1750.79848175   CC1C2CC3C2C13O
C     -0.02055579     1.62017067    -0.06864472
C      0.07622766     0.10107500    -0.00701557
C      1.12470371    -0.69448998    -0.85548669
C      2.51720390    -0.13744994    -0.44276719
C      2.22584251    -0.74128931     0.92715237
C      1.23258486    -1.72950806     0.33777861
C      0.70712717    -0.61344208     1.18776645
O      0.17823046    -0.74994734     2.45679824
H      0.93625698     2.10526446     0.14591883
H     -0.35458739     1.95677363    -1.05649379
H     -0.74803462     1.98694396     0.66436278
H     -0.91008469    -0.34441702    -0.18402909
H      0.90563624    -0.94171965    -1.89209893
H      3.32204549    -0.67827826    -0.94962466
H      2.69391805     0.93990612    -0.53491421
H      2.89914385    -0.91355960     1.75811295
H      1.14407799    -2.80305179     0.41010085
H      0.46132257     0.00317456     2.98665809
      19
Molecule      16490 -1821.98629346   CC1C2CC3N2C13C
C      0.04660639     1.68007063    -0.04216471
C      0.11272134     0.16070586     0.03959252
C      1.10825388    -0.66807424    -0.80373332
C      2.52699568    -0.17865683    -0.45896084
C      2.21467987    -0.74683619     0.91191685
N      1.19566584    -1.71380572     0.35741229
C      0.75911826    -0.55835247     1.21939003
C      0.18498908    -0.76054011     2.58835895
H      1.02347463     2.14386821     0.12179624
H     -0.32150838     2.00567346    -1.02148415
H     -0.63845717     2.07831475     0.71429628
H     -0.88749147    -0.26737625    -0.10146873
H      0.85310982    -1.00470676    -1.80718113
H      3.28092267    -0.78806401    -0.96446747
H      2.77421615     0.88139233    -0.57428994
H      2.91695355    -1.05816279     1.67820532
H      0.21471715     0.16827141     3.16955709
H     -0.85689159    -1.09352821     2.53129990
H      0.75051213    -1.52002159     3.13724505
      19
Molecule      16491 -1814.11857974   CC1C2CN3C2C13C
C      0.00489842     1.60439466    -0.04177850
C      0.08632919     0.08306604    -0.00255615
C      1.13600764    -0.70326235    -0.84608606
C      2.48185830    -0.20356601    -0.30218779
N      2.16655057    -0.82503372     1.02612627
C      1.20348386    -1.74039862     0.33978865
C      0.67016700    -0.66296987     1.20633044
C      0.14478626    -0.70593261     2.60662136
H      0.95599119     2.08115224     0.21014471
H     -0.29516368     1.95431510    -1.03600369
H     -0.74183190     1.96799258     0.67268928
H     -0.90311804    -0.34475837    -0.20520481
H      0.96357197    -0.90452708    -1.90246773
H      3.33644301    -0.73571610    -0.72916872
H      2.69258528     0.87165574    -0.29033169
H      1.22546993    -2.82010802     0.41503027
H      0.71213736    -1.42218480     3.20685635
H      0.22911322     0.27454057     3.08890574
H     -0.91073043    -0.99927989     2.62009206
      18
Molecule      16492 -1746.63997650   CC1C2OC3C2C13C
C      0.03247918     1.58570417    -0.07388948
C      0.06875718     0.06736849     0.01370409
C      1.13164712    -0.70978205    -0.81596388
O      2.39862569    -0.11194112    -0.41258531
C      2.19233966    -0.75186650     0.84686147
C      1.22553675    -1.76878300     0.34198217
C      0.70162897    -0.63555836     1.22672912
C      0.19824887    -0.69299847     2.63739940
H      1.04150927     1.99531892     0.01511618
H     -0.38812459     1.91559561    -1.03058875
H     -0.58765387     2.01247418     0.72208676
H     -0.91811495    -0.37218533    -0.17321927
H      1.05267513    -0.87390824    -1.88896700
H      3.01007849    -0.80172073     1.55445033
H      1.16427900    -2.84688525     0.39874731
H      0.82756196    -1.34169165     3.25711247
H      0.19601928     0.30083226     3.09959413
H     -0.82415033    -1.08569950     2.68341282
      16
Molecule      16493 -1557.79853191   CC1C2OC3C2C13O
C      0.02772689     1.60436704    -0.08340893
C      0.05469308     0.08660568     0.00099849
C      1.13204932    -0.70330446    -0.80300245
O      2.40167301    -0.11259156    -0.38714705
C      2.17827294    -0.75156636     0.86928648
C      1.20486865    -1.76405770     0.35476114
C      0.67545666    -0.62745654     1.21060674
O      0.17322831    -0.74833150     2.48770782
H      1.03925502     2.00823584     0.00742028
H     -0.39151459     1.94182036    -1.03761961
H     -0.59163678     2.02893889     0.71453796
H     -0.92817029    -0.35449025    -0.19794743
H      1.06119562    -0.87749569    -1.87429584
H      2.97735670    -0.80940618     1.59718178
H      1.12956600    -2.84027278     0.41238040
H      0.44404636     0.02299594     2.99804838
      19
Molecule      16494 -1806.87084537   CC1N2CC3C2C13C
C     -0.08111400     1.58728461    -0.08245611
C      0.08717346     0.08167857     0.03890015
N      1.09463584    -0.62355245    -0.86819849
C      2.41226462     0.01449322    -0.46977220
C      2.26323090    -0.60620330     0.90645241
C      1.31666607    -1.60799043     0.30447512
C      0.75095737    -0.58215187     1.24049228
C      0.22771701    -0.74675608     2.63669136
H      0.79422752     2.14202551     0.26438447
H     -0.27545180     1.86335676    -1.12477906
H     -0.93753654     1.91650064     0.51565809
H     -0.87496745    -0.40619116    -0.15878912
H      3.21160343    -0.45394854    -1.05086285
H      2.46780890     1.10062213    -0.59239427
H      3.00004282    -0.76494659     1.68501968
H      1.28380492    -2.68663064     0.24046933
H      0.83875711    -1.45102805     3.21138180
H      0.22676543     0.20594070     3.17886112
H     -0.79959182    -1.12891563     2.63078342
      17
Molecule      16495 -1618.21263355   CC1N2CC3C2C13O
C     -0.08174760     1.60583488    -0.08599249
C      0.07160070     0.09948468     0.03121092
N      1.09132310    -0.61916893    -0.85746416
C      2.41928804     0.00429779    -0.45266284
C      2.25677579    -0.62707921     0.91307927
C      1.29386570    -1.61711341     0.30537620
C      0.73351633    -0.58323736     1.22009306
O      0.23511446    -0.80106471     2.48732899
H      0.80058193     2.15270274     0.25646800
H     -0.28060365     1.88823768    -1.12548836
H     -0.93232067     1.93875776     0.51827209
H     -0.88934074    -0.38475140    -0.17490732
H      3.21269730    -0.46080144    -1.04473329
H      2.48195347     1.09144413    -0.56105668
H      2.96879657    -0.79644225     1.71239514
H      1.23611659    -2.69364565     0.23897675
H      0.47964358    -0.05504096     3.04588851
      16
Molecule      16496 -1567.21682153   OC1C2CC3C2C13O
O     -0.02384544     1.48719930     0.12503232
C     -0.00152738     0.07771940     0.08949665
C      0.21019935    -0.73668905     1.40833171
C     -0.84687649    -0.15837780     2.38815609
C     -1.88238553    -0.76485586     1.44457712
C     -0.87697077    -1.74689997     0.86995118
C     -1.34946932    -0.60590804     0.00794669
O     -2.16866064    -0.71086154    -1.09521903
H      0.88139953     1.81068758     0.08293694
H      0.65802565    -0.29949046    -0.70403852
H      1.21399440    -0.99576128     1.73835669
H     -0.82741521    -0.67431148     3.35217856
H     -0.84195742     0.92601995     2.53481401
H     -2.94123430    -0.93187859     1.59795461
H     -0.89655910    -2.81430703     0.71346395
H     -2.69888844     0.09204443    -1.14992440
      14
Molecule      16497 -1375.17696118   OC1C2OC3C2C13O
O      0.14451610     1.42288843     0.05536145
C      0.03289972     0.03165990    -0.00077363
C      0.20271745    -0.75679413     1.32858814
O     -0.75000856    -0.07855174     2.21223503
C     -1.77456050    -0.70708028     1.42592450
C     -0.88964857    -1.76712219     0.84943648
C     -1.35123243    -0.62904315    -0.05178321
O     -2.22607635    -0.73962555    -1.10581340
H     -0.23839528     1.67040433     0.90918194
H      0.68428912    -0.34724851    -0.79214316
H      1.16531820    -0.95689174     1.79234487
H     -2.79586496    -0.72268655     1.78244242
H     -0.94838123    -2.84263096     0.77590936
H     -2.67691495     0.10535045    -1.21600961
      20
Molecule      16498 -1944.12222647   CC12CC1C1CC2C1
C      0.01254257     1.46538935    -0.00080215
C     -0.00996495    -0.04315599    -0.01242558
C     -0.88467607    -0.80900341     0.95428019
C      0.61966641    -0.92665249     1.05244158
C      1.37429876    -1.94012788     0.16691551
C      0.37135821    -2.27987100    -0.96884798
C      0.51443039    -0.76669128    -1.27827617
C      2.02101970    -0.96335024    -0.87712888
H      0.96583001     1.85565169    -0.37662243
H     -0.78356951     1.88225322    -0.63005224
H     -0.12994370     1.85788526     1.01139199
H     -1.35041579    -0.20258681     1.72627119
H     -1.50252013    -1.64392468     0.64602632
H      1.13151042    -0.51006018     1.91368708
H      1.95078615    -2.71717322     0.67027219
H      0.84134082    -2.89029787    -1.74292036
H     -0.60616783    -2.69970702    -0.72997815
H      0.22192613    -0.34910295    -2.24316265
H      2.56208568    -0.09573225    -0.48907842
H      2.61297437    -1.47106747    -1.64410990
      18
Molecule      16499 -1753.95924694   CC12CC1C1CC2O1
C      0.03068554     1.46121760     0.00080516
C     -0.03379544    -0.04437388    -0.00898747
C     -0.90468747    -0.82416623     0.94430044
C      0.59960249    -0.93658708     1.04755395
C      1.36136439    -1.89268895     0.10955884
C      0.35945938    -2.29167527    -0.99536544
C      0.52947803    -0.77992186    -1.25141651
O      1.94328049    -0.94615806    -0.86432133
H      1.01431696     1.80327834    -0.33859107
H     -0.72819613     1.90265836    -0.65644596
H     -0.13447846     1.85883839     1.00726952
H     -1.37768537    -0.23336503     1.72460724
H     -1.51361584    -1.65955423     0.61982221
H      1.11813673    -0.52820854     1.90717313
H      2.08783636    -2.58063863     0.54085335
H      0.85858514    -2.86859246    -1.77306414
H     -0.61191143    -2.72449064    -0.75497107
H      0.39371749    -0.31293024    -2.22738802
      19
Molecule      16500 -1819.05770677   CC12CN1C1CC2C1
C      0.07329654     1.43665426    -0.02513928
C     -0.08055350    -0.06393038    -0.02622591
C     -0.64013487    -0.78244538     1.15030379
N      0.80187369    -0.89464444     0.84906640
C      1.17402743    -1.96668492    -0.13414579
C     -0.08185135    -2.30918384    -0.98407603
C      0.04666194    -0.81309195    -1.36896271
C      1.59833465    -1.07610047    -1.34016011
H      0.89470263     1.75357101    -0.67702359
H     -0.84308127     1.92176513    -0.38104369
H      0.28382961     1.80304914     0.98320117
H     -0.83624701    -0.19940740     2.04676864
H     -1.29460745    -1.63897089     1.04175799
H      1.81743524    -2.72927653     0.30359835
H      0.17852167    -2.96122760    -1.81953371
H     -0.99337698    -2.68196320    -0.51709965
H     -0.46088138    -0.38559161    -2.23386635
H      2.25791410    -0.23507407    -1.11599494
H      1.96002544    -1.63926797    -2.20291131
      17
Molecule      16501 -1630.45910835   CC12NC1C1CC2O1
C      0.00438537     1.47583922     0.01839422
C      0.03385034    -0.02449819    -0.00427672
N     -0.85330966    -0.85211323     0.85082515
C      0.62310943    -0.90918078     1.02488372
C      1.33753329    -1.92284663     0.10345670
C      0.28596929    -2.27613049    -0.97151666
C      0.54602895    -0.78299950    -1.26188058
O      1.95133137    -1.00728282    -0.87888576
H      0.93309993     1.87912554    -0.39849801
H     -0.83097102     1.87120288    -0.57129304
H     -0.09768599     1.85535015     1.04086737
H     -1.23592314    -0.25451444     1.58372783
H      1.08409666    -0.54819954     1.93669404
H      2.03597619    -2.63720436     0.53733053
H      0.72411946    -2.90256157    -1.74756806
H     -0.70638881    -2.60378431    -0.67083235
H      0.42443420    -0.31551786    -2.23913957
      18
Molecule      16502 -1760.93903477   CC12OC1C1CC2C1
C     -0.05218517     1.47740865     0.03840988
C      0.07358908    -0.01439689    -0.03303256
O     -0.55864954    -0.78155986     1.01331756
C      0.86375701    -0.89845155     0.82595621
C      1.31877392    -1.98375793    -0.17525189
C      0.02081875    -2.24825478    -0.98838350
C      0.19983304    -0.75928971    -1.38993624
C      1.74146926    -1.05845443    -1.37137055
H      0.69545201     1.96046971    -0.60007618
H     -1.04109785     1.80139835    -0.30537047
H      0.08262233     1.82926404     1.06440366
H      1.48453275    -0.57614877     1.65609846
H      1.95193975    -2.79009812     0.19386514
H      0.20370397    -2.91883414    -1.82991750
H     -0.87871827    -2.53006414    -0.44506123
H     -0.29912729    -0.32161773    -2.25494471
H      2.42066897    -0.22714577    -1.15671988
H      2.08736492    -1.61227727    -2.24814509
      16
Molecule      16503 -1568.49129326   CC12OC1C1CC2O1
C     -0.04896488     1.47716968     0.03473199
C      0.07004445    -0.01428489    -0.00614181
O     -0.80416136    -0.79704485     0.83242758
C      0.62016009    -0.91238816     1.00906779
C      1.30603403    -1.95382832     0.08894684
C      0.23682272    -2.25867157    -0.98350692
C      0.56153803    -0.77790279    -1.27402135
O      1.95547684    -1.05723479    -0.88602963
H      0.86224324     1.93804918    -0.35996165
H     -0.89359650     1.82127700    -0.57246131
H     -0.20327331     1.82348483     1.05966321
H      1.02108928    -0.61205667     1.97092279
H      1.97487698    -2.69459580     0.52447505
H      0.64036153    -2.90608258    -1.76097709
H     -0.76862655    -2.53988823    -0.67827042
H      0.45992430    -0.30104515    -2.24853957
      18
Molecule      16504 -1756.62804471   OC12CC1C1CC2C1
O     -0.09586037     1.32824250     0.11518860
C      0.02674661    -0.05776481     0.00825251
C     -0.37455263    -0.76361379    -1.26382161
C     -1.19786634    -0.93368782     0.00470771
C     -0.79476920    -1.96808907     1.07694218
C      0.68977139    -2.29021196     0.75288291
C      0.88072953    -0.78359117     1.07194200
C     -0.21296906    -1.00697641     2.17529465
H      0.67275242     1.72679311    -0.30709448
H     -0.83279122    -0.10978058    -1.99955895
H      0.20075462    -1.57395963    -1.69598540
H     -2.19052530    -0.50030246     0.03859365
H     -1.51077436    -2.75585369     1.31261785
H      1.13947399    -2.92032783     1.52337283
H      0.96117960    -2.67759910    -0.22985766
H      1.86060110    -0.35792011     1.29411704
H     -0.81418010    -0.14093248     2.46259905
H      0.16063400    -1.53171345     3.05904380
      16
Molecule      16505 -1564.74819928   OC12CC1C1CC2O1
O     -0.23949587     1.32781138     0.12593404
C     -0.06431226    -0.04649731     0.01482901
C     -0.42922989    -0.77433869    -1.25447018
C     -1.24232871    -0.99012971     0.01014840
C     -0.74085540    -1.97184281     1.08980126
C      0.73613843    -2.26521669     0.74282894
C      0.78314487    -0.76233856     1.09575792
O     -0.23856009    -1.04190429     2.11798365
H      0.46145630     1.76017853    -0.37335117
H     -0.91987596    -0.14703372    -1.99353631
H      0.18746881    -1.55496728    -1.68433972
H     -2.25875403    -0.62105491     0.06114333
H     -1.43031023    -2.72245012     1.47428155
H      1.20368545    -2.85760156     1.52866797
H      1.02952818    -2.62762762    -0.24281968
H      1.66487115    -0.24718382     1.47665470
      18
Molecule      16506 -1821.29164048   CC12C=CC3CC1C23
C     -0.02593609     1.48112058     0.03803769
C     -0.00607116    -0.02701802    -0.03592590
C      0.95221263    -0.73445124    -0.94058903
C      0.51526765    -1.97188889    -1.19357110
C     -0.71499905    -2.23542063    -0.35422833
C     -0.23450861    -2.29093509     1.15322803
C     -0.47187036    -0.78951949     1.23841815
C     -1.28975708    -0.81469809    -0.03506732
H      0.91125231     1.87457440     0.44814908
H     -0.16666532     1.92280154    -0.95491792
H     -0.84019653     1.83563592     0.67842870
H      1.87605068    -0.28849997    -1.29028258
H      1.03471888    -2.73794881    -1.75660767
H     -1.38224494    -3.03080119    -0.68252600
H     -0.96447384    -2.82230383     1.76987471
H      0.76860011    -2.68857195     1.34192262
H     -0.64252749    -0.22630506     2.14917333
H     -2.27277906    -0.41699588    -0.26120183
      17
Molecule      16507 -1700.58517404   CC12C=CC3CC1N23
C     -0.01048063     1.47863554     0.03018837
C      0.03443085    -0.02826557    -0.01335828
C     -0.01818484    -0.74462234    -1.32327973
C     -0.52659132    -1.96157575    -1.13055723
C     -0.70781621    -2.15355462     0.35360597
C      0.70740278    -2.26702620     1.01500866
C      0.63686030    -0.75819359     1.16589775
N     -0.85618843    -0.74026283     0.93615120
H      0.89333768     1.91017011    -0.41365426
H     -0.87722469     1.85413325    -0.52344001
H     -0.08928680     1.83437293     1.06094080
H      0.32598896    -0.31105405    -2.25365771
H     -0.64548091    -2.74918246    -1.86393743
H     -1.47579243    -2.85398495     0.67896465
H      0.64469837    -2.74399125     1.99574713
H      1.51774556    -2.71748606     0.43398778
H      1.09660970    -0.19565396     1.97457823
      16
Molecule      16508 -1628.67196138   CC12C=CC3OC1C23
C     -0.03076097     1.49221211     0.04256192
C     -0.00822987    -0.01066244    -0.07211167
C      0.95181962    -0.73214658    -0.94518533
C      0.53783452    -1.99029321    -1.15711757
C     -0.67771310    -2.21500312    -0.29866464
O     -0.16265822    -2.20561409     1.10789468
C     -0.49316624    -0.84313162     1.18629096
C     -1.29767896    -0.80679609    -0.06268832
H      0.93450141     1.88033245     0.38560945
H     -0.25874610     1.96358657    -0.92043454
H     -0.79123256     1.82307159     0.75827050
H      1.89167866    -0.30217104    -1.27227159
H      1.07785908    -2.77858966    -1.66449396
H     -1.30517817    -3.08841783    -0.46642518
H     -0.58438242    -0.39446618     2.16881920
H     -2.28571248    -0.43815304    -0.31105077
      16
Molecule      16509 -1632.72253500   OC12C=CC3CC1C23
O     -0.06219574     1.35258487    -0.03093514
C      0.01124021    -0.03783816    -0.05828234
C      0.97414892    -0.74225722    -0.95691933
C      0.52801988    -1.97995098    -1.19220199
C     -0.71040197    -2.22432902    -0.35674163
C     -0.24930357    -2.27255051     1.16051014
C     -0.47364434    -0.77006680     1.22864276
C     -1.27891956    -0.79744558    -0.05627179
H      0.61958656     1.67935212     0.56530536
H      1.89579207    -0.29427761    -1.30734638
H      1.04099151    -2.75809464    -1.74392963
H     -1.38069282    -3.01680715    -0.68491506
H     -0.98987034    -2.79666383     1.77059040
H      0.74849896    -2.67684557     1.36285684
H     -0.64521997    -0.17516979     2.11865510
H     -2.24442820    -0.37470727    -0.30488037
      14
Molecule      16510 -1439.40130032   OC12C=CC3OC1C23
O     -0.06558021     1.36677753    -0.02953739
C      0.01402475    -0.01824993    -0.08997788
C      0.97180036    -0.73609779    -0.96658794
C      0.54736949    -1.99415767    -1.15765831
C     -0.67229549    -2.19989061    -0.29907670
O     -0.16766640    -2.19012368     1.11405501
C     -0.48563712    -0.82473525     1.18382547
C     -1.28228754    -0.78492750    -0.07192288
H      0.64355483     1.68856112     0.53696638
H      1.90694426    -0.30437478    -1.30275394
H      1.07836508    -2.79361717    -1.65679696
H     -1.30777944    -3.06718213    -0.46667263
H     -0.57642033    -0.35494439     2.15640733
H     -2.25530267    -0.39117030    -0.33617003
      18
Molecule      16511 -1775.45834886   CC12CC=C3CC1C23
C      0.12748733     1.46246339     0.06290052
C     -0.04866124    -0.03045797    -0.09933747
C      0.81168209    -0.76705787    -1.15053990
C      0.24298193    -2.17156786    -1.01538022
C     -0.91546820    -2.12206856    -0.32696360
C     -0.80422761    -2.34221185     1.18843136
C     -0.66308525    -0.77371681     1.17222217
C     -1.39119934    -0.66959728    -0.14071974
H      1.11531206     1.70497718     0.47127874
H      0.03872818     1.96748088    -0.90637504
H     -0.62489826     1.89260990     0.73066722
H      0.71922629    -0.26365689    -2.12533639
H      1.88380030    -0.79886780    -0.91599366
H      0.91416764    -3.02381483    -0.94877344
H     -1.72535630    -2.60519221     1.72250113
H      0.02516367    -2.96360482     1.53876626
H     -0.84757964    -0.16092025     2.05197354
H     -2.35886792    -0.24308732    -0.37360179
      17
Molecule      16512 -1648.17746571   CC12CC=C3CN1C23
C      0.10210388     1.47209562     0.06595546
C     -0.11344984    -0.00162574    -0.15823842
C      0.76372523    -0.75193184    -1.18663767
C      0.19928494    -2.15392554    -1.05077684
C     -0.96430734    -2.09388205    -0.36396261
C     -0.80786417    -2.20305857     1.15292980
N     -0.71847611    -0.66856845     1.12986765
C     -1.43095346    -0.64758498    -0.17873278
H      1.08042481     1.65939337     0.52172017
H      0.07182628     2.00547357    -0.89120590
H     -0.66323253     1.88946406     0.72271996
H      0.67780375    -0.23697111    -2.15551470
H      1.83226468    -0.77594314    -0.93997917
H      0.88028397    -2.99131321    -0.92242313
H     -1.69694678    -2.43776375     1.74685487
H      0.06443335    -2.74132307     1.53432720
H     -2.41913546    -0.21798599    -0.30882895
      15
Molecule      16513 -1456.54862407   CC12CN=C3OC1C23
C      0.09558000     1.47893536     0.07285654
C     -0.04211917    -0.01373034    -0.08087710
C      0.80906083    -0.77341221    -1.13677590
N      0.45769806    -2.21592752    -0.90247051
C     -0.58148057    -2.08887767    -0.19119023
O     -0.56233397    -2.32522350     1.19287057
C     -0.66849612    -0.82990292     1.19174640
C     -1.35149121    -0.73207896    -0.09325012
H      1.10780157     1.74814698     0.39370486
H     -0.09705854     1.98516714    -0.88054364
H     -0.60894740     1.88105825     0.80738153
H      0.60806408    -0.38996466    -2.14961650
H      1.88737015    -0.70795266    -0.95650101
H     -0.84445051    -0.38712128     2.16500716
H     -2.35703718    -0.46948538    -0.39510553
      15
Molecule      16514 -1400.29365519   NC12CN=C3NC1C23
N      0.01722699     1.38186000     0.11921904
C     -0.03200105    -0.03193996    -0.08178631
C      0.83609702    -0.77959024    -1.13180926
N      0.48627266    -2.19062633    -0.85388573
C     -0.61585407    -2.12215372    -0.21923735
N     -0.55431149    -2.38583036     1.23146638
C     -0.64480415    -0.82813288     1.18669241
C     -1.34346151    -0.73988671    -0.11014164
H      0.95465177     1.67931830     0.37242441
H     -0.24059511     1.87865021    -0.72881021
H      0.61286684    -0.40748865    -2.14480091
H      1.91731743    -0.68869753    -0.97445840
H     -1.48552391    -2.63531900     1.58463038
H     -0.81088962    -0.29088397     2.11403939
H     -2.33200264    -0.42035127    -0.41428682
      16
Molecule      16515 -1588.97445735   OC12CC=C3CC1C23
O      0.10778729     1.33552500     0.04192034
C     -0.00997014    -0.04221135    -0.09663550
C      0.84871605    -0.77082338    -1.15453777
C      0.25556020    -2.16206543    -1.00778897
C     -0.90735683    -2.08555372    -0.32747294
C     -0.84503500    -2.33034958     1.18778760
C     -0.65886909    -0.77151902     1.18570593
C     -1.36333951    -0.62878802    -0.14057536
H      0.95040036     1.52477442     0.46888711
H      0.74954443    -0.25461020    -2.11968128
H      1.92094013    -0.81393596    -0.92172980
H      0.90823932    -3.02726257    -0.92809178
H     -1.78802040    -2.58132044     1.68833833
H     -0.04074964    -2.97703191     1.55102826
H     -0.81721930    -0.13457874     2.05295583
H     -2.30821388    -0.16790988    -0.39656211
      14
Molecule      16516 -1335.34454262   OC12CN=C3NC1C23
O      0.05772834     1.33436941     0.06478676
C     -0.00520177    -0.03782319    -0.06850860
C      0.85867273    -0.77546062    -1.12173724
N      0.48787089    -2.18084924    -0.84718777
C     -0.61685703    -2.10120360    -0.21822747
N     -0.58717934    -2.39918113     1.22466111
C     -0.63397068    -0.83973171     1.20744795
C     -1.32316510    -0.70631435    -0.09633212
H      0.92754464     1.56747147     0.40910649
H      0.63763780    -0.39099757    -2.12838154
H      1.94030535    -0.69823859    -0.96062444
H     -1.53024130    -2.63476269     1.55542272
H     -0.79346633    -0.31148582     2.14251887
H     -2.30515457    -0.36914845    -0.40307012
      13
Molecule      16517 -1269.66187148   OC12CN=C3OC1C23
O      0.07659202     1.35252278     0.05680578
C     -0.00137290    -0.01510525    -0.07724652
C      0.84727038    -0.77091904    -1.13749635
N      0.47388643    -2.19515007    -0.87895658
C     -0.58192095    -2.05609357    -0.19261281
O     -0.62745573    -2.34136788     1.17749792
C     -0.67081151    -0.84157826     1.21048435
C     -1.32176922    -0.68112928    -0.08735283
H      0.96558354     1.58219565     0.35111720
H      0.63525619    -0.38456955    -2.14569277
H      1.92806303    -0.70869302    -0.96729755
H     -0.83442858    -0.39728100     2.18502249
H     -2.31236837    -0.38805987    -0.41099081
      20
Molecule      16518 -1959.14605818   CC12CCC3CC1C23
C     -0.02996196     1.45418133     0.04051883
C      0.00039835    -0.05458736    -0.02184412
C      1.02728137    -0.73336857    -0.93775912
C      0.34919248    -2.06375673    -1.36193142
C     -0.74205189    -2.26591155    -0.30259238
C     -0.12350428    -2.29541544     1.13470121
C     -0.40923338    -0.79842634     1.24479721
C     -1.28449547    -0.83994047    -0.00065959
H      0.91232282     1.85597616     0.43174957
H     -0.18627265     1.88885152    -0.95378137
H     -0.83544090     1.81124927     0.69081481
H      1.25145431    -0.09995006    -1.80264678
H      1.97804226    -0.90505569    -0.42014354
H     -0.10640371    -1.96026411    -2.35359569
H      1.05013320    -2.90406154    -1.40745323
H     -1.45889219    -3.05556792    -0.52851619
H     -0.74382556    -2.86946765     1.82831053
H      0.91510630    -2.63659314     1.22546650
H     -0.57387586    -0.25080582     2.16694695
H     -2.27412787    -0.44061724    -0.18332652
      18
Molecule      16519 -1768.05875720   CC12CCC3OC1C23
C     -0.02030471     1.46900200     0.05379813
C      0.00225425    -0.03674330    -0.03261727
C      1.03475182    -0.73663608    -0.92541315
C      0.38559972    -2.10115287    -1.28963603
C     -0.71519497    -2.23682902    -0.24431913
O     -0.07651934    -2.20178119     1.07958310
C     -0.43972060    -0.82592565     1.18925352
C     -1.30122820    -0.82363759    -0.03470614
H      0.93651521     1.85825790     0.42010012
H     -0.20990636     1.92118436    -0.92684053
H     -0.80224074     1.81974533     0.73614871
H      1.24233013    -0.13485543    -1.81603936
H      1.98372315    -0.87526717    -0.39814795
H     -0.05378284    -2.08057328    -2.29398287
H      1.09069731    -2.93577755    -1.24396145
H     -1.38804269    -3.09101936    -0.33777963
H     -0.56765602    -0.40853301     2.18232802
H     -2.29725292    -0.45460033    -0.23829496
      18
Molecule      16520 -1769.64761118   CC12COC3CC1C23
C     -0.02032898     1.44538818     0.04043793
C      0.00477119    -0.06243148    -0.01191004
C      0.99329650    -0.74971694    -0.95563697
O      0.39625706    -1.99993542    -1.31205513
C     -0.63377586    -2.23792691    -0.36530930
C     -0.07308210    -2.32205674     1.09287041
C     -0.40097220    -0.83485411     1.23896003
C     -1.26294832    -0.86559969    -0.01990540
H      0.93227145     1.84713891     0.40477504
H     -0.20421695     1.87361336    -0.95144699
H     -0.80648991     1.80486128     0.71162499
H      1.14782694    -0.16352743    -1.87017348
H      1.97494921    -0.91277634    -0.48783471
H     -1.25419704    -3.05746359    -0.72495727
H     -0.71239308    -2.93565489     1.73407486
H      0.96630260    -2.65233233     1.19395473
H     -0.59101222    -0.30978619     2.16858667
H     -2.25612113    -0.48964403    -0.22687727
      17
Molecule      16521 -1643.11220928   CC12COC3CN1C23
C     -0.03392175     1.46569794     0.02450021
C     -0.02338561    -0.03625794    -0.06941849
C      0.93836598    -0.72034385    -1.03953021
O      0.34279659    -1.98057777    -1.36370944
C     -0.60973082    -2.23030183    -0.34301062
C      0.04576995    -2.18312472     1.05679014
N     -0.32474187    -0.73426909     1.22473593
C     -1.23756232    -0.86623475     0.02443623
H      0.94498203     1.84250253     0.34089351
H     -0.27550181     1.91847155    -0.94304836
H     -0.77019838     1.79415245     0.76148235
H      1.05347098    -0.13734089    -1.96033391
H      1.93649312    -0.86137926    -0.60053225
H     -1.22239433    -3.08385704    -0.62933046
H     -0.49622929    -2.76206541     1.80874655
H      1.11431793    -2.41583508     1.11441586
H     -2.26879529    -0.53436054     0.01064555
      18
Molecule      16522 -1770.18287675   CC12OCC3CC1C23
C      0.02895287     1.43432866     0.00695084
C     -0.03356868    -0.06573050     0.00976661
O      0.95523052    -0.66369931    -0.81717867
C      0.40676666    -1.88775238    -1.31892070
C     -0.70423761    -2.23349540    -0.33149077
C     -0.11978133    -2.29695041     1.11832600
C     -0.43993214    -0.81087604     1.27163287
C     -1.30689411    -0.83890792     0.00114992
H      1.00789243     1.77884825     0.35541190
H     -0.12877973     1.82697275    -1.00242535
H     -0.73516864     1.85443115     0.66727045
H      0.01465104    -1.74326194    -2.33811035
H      1.20652756    -2.63549408    -1.35218974
H     -1.36586450    -3.04146857    -0.64106627
H     -0.74093317    -2.91132499     1.77487352
H      0.92702186    -2.60556155     1.21634390
H     -0.62356678    -0.28685530     2.20371116
H     -2.29995391    -0.46150950    -0.20645792
      16
Molecule      16523 -1575.96932360   CC12OCC3OC1C23
C      0.03717327     1.45168789     0.02353124
C     -0.03134267    -0.04547296    -0.00826926
O      0.94600141    -0.64397090    -0.83785284
C      0.45453855    -1.92688304    -1.24234871
C     -0.67732839    -2.20633860    -0.26698116
O     -0.08283129    -2.21040962     1.07075359
C     -0.45931564    -0.84241030     1.21809242
C     -1.32061799    -0.82130908    -0.02482051
H      1.03005147     1.78065868     0.34518646
H     -0.15834588     1.87260650    -0.96782053
H     -0.70015205     1.85688003     0.72297676
H      0.10142562    -1.89903942    -2.28531275
H      1.26182036    -2.65963012    -1.15167265
H     -1.29469727    -3.08542863    -0.45440217
H     -0.60018990    -0.45322303     2.22093125
H     -2.32242559    -0.47940392    -0.24819222
      18
Molecule      16524 -1770.84929181   OC12CCC3CC1C23
O     -0.06840726     1.32515228    -0.01072334
C      0.01785069    -0.06770549    -0.03355851
C      1.04808935    -0.73218274    -0.95070980
C      0.37201008    -2.07119868    -1.35348927
C     -0.74034500    -2.25438692    -0.30743264
C     -0.14723797    -2.28709394     1.14264382
C     -0.41427145    -0.78747826     1.24018138
C     -1.27425347    -0.82344644    -0.02154432
H      0.65410012     1.65941849     0.53155612
H      1.23380779    -0.08633310    -1.81362526
H      2.00972035    -0.88949829    -0.44844752
H     -0.06764958    -1.98681155    -2.35338031
H      1.06984811    -2.91461211    -1.36968667
H     -1.46052051    -3.03756671    -0.54346149
H     -0.78687780    -2.85125702     1.82683643
H      0.88502090    -2.64227545     1.25124325
H     -0.58278021    -0.21073903     2.14328697
H     -2.24592829    -0.39482252    -0.22602458
      16
Molecule      16525 -1579.08553563   OC12CCC3OC1C23
O     -0.05087820     1.34230463    -0.01711611
C      0.02917758    -0.04742045    -0.04749186
C      1.06196088    -0.74318010    -0.93867500
C      0.40341270    -2.10885395    -1.28319929
C     -0.71496707    -2.22044640    -0.24977251
O     -0.09734031    -2.18872911     1.08700884
C     -0.44170538    -0.80813267     1.18520657
C     -1.28430019    -0.79973874    -0.05513295
H      0.67905640     1.67338014     0.51765579
H      1.24237280    -0.13286715    -1.82790330
H      2.01884682    -0.87771389    -0.42425619
H     -0.02375919    -2.10129033    -2.29253142
H      1.09860381    -2.94971868    -1.21420608
H     -1.39733891    -3.06595565    -0.35049337
H     -0.57888583    -0.36706549     2.16656733
H     -2.26169203    -0.39807260    -0.28135427
      17
Molecule      16526 -1639.85920019   OC12CCN3CC1C23
O     -0.06412944     1.32119847    -0.01664029
C      0.04053824    -0.06715965    -0.02854227
C      1.06824871    -0.75297261    -0.92846176
C      0.32091849    -2.06556244    -1.30873656
N     -0.76650836    -2.23573830    -0.31730550
C     -0.16912995    -2.28601061     1.07272636
C     -0.42508401    -0.79814018     1.23641222
C     -1.23701617    -0.84771197    -0.04248702
H      0.63527955     1.67206688     0.54485084
H      1.27827389    -0.12076889    -1.79604535
H      2.01920861    -0.94589319    -0.41959863
H     -0.13707098    -1.97065365    -2.29847595
H      0.96195485    -2.95140741    -1.31704062
H     -0.78885308    -2.90632252     1.72712523
H      0.86579049    -2.64778956     1.11472964
H     -0.63782236    -0.24833153     2.14615111
H     -2.22006678    -0.48047457    -0.30746288
      16
Molecule      16527 -1580.12845637   OC12COC3CC1C23
O     -0.07215693     1.31287157    -0.00061249
C      0.01296473    -0.07547093    -0.01147177
C      1.01014271    -0.74540366    -0.95880373
O      0.42335827    -2.00517505    -1.29536903
C     -0.62807236    -2.23298001    -0.36416034
C     -0.09470760    -2.31557340     1.10648587
C     -0.41778298    -0.82747103     1.24232986
C     -1.25846636    -0.85973208    -0.03624136
H      0.61580332     1.65237527     0.58158802
H      1.12836188    -0.14262455    -1.86656525
H      2.00187184    -0.89457399    -0.50772379
H     -1.24353537    -3.05200428    -0.73212220
H     -0.74965644    -2.92401169     1.73662419
H      0.94066725    -2.65193928     1.22624763
H     -0.62107184    -0.27905074     2.15524396
H     -2.23387060    -0.45722161    -0.27054083
      22
Molecule      16528 -2079.21811254   CC1C(C)C2CCC12
C      0.26259765     1.63657105     0.13858816
C      0.10521928     0.12481654     0.01270845
C      1.05672704    -0.65888728    -0.96971321
C      1.97430998     0.09258297    -1.92624353
C      1.65161379    -1.43687654     0.23517409
C      2.78476644    -0.74296769     1.04895830
C      1.73686061    -0.23188341     2.08241404
C      0.59441835    -0.77954748     1.19362960
H      1.29374854     1.94073681     0.34204341
H     -0.04837068     2.13797578    -0.78447516
H     -0.36086126     2.02626635     0.95127278
H     -0.94378652    -0.08441548    -0.22021170
H      0.44912601    -1.35311154    -1.56116073
H      2.60091628     0.83151801    -1.41824156
H      2.64302298    -0.60261086    -2.44672285
H      1.39550043     0.62523820    -2.68908196
H      1.75648588    -2.51692515     0.11474387
H      3.52519667    -1.43234880     1.46193889
H      3.32789110     0.03914475     0.51196735
H      1.80199658    -0.76445666     3.03524104
H      1.73167141     0.83951613     2.30014096
H     -0.19034943    -1.34879283     1.69515632
      20
Molecule      16529 -1893.25066133   CC1C(C)C2OCC12
C     -0.54831532     1.45073226    -0.04431861
C     -0.06610183     0.00718904     0.03320045
C      1.14478231    -0.45390143    -0.87208353
C      1.80366904     0.52683191    -1.83191012
C      1.92863925    -0.82856156     0.40815510
O      2.69891286     0.26719750     0.95336187
C      1.67257289     0.55940250     1.93143599
C      0.71328586    -0.46092800     1.30524321
H      0.26753728     2.17113236     0.06325587
H     -1.03097546     1.64720428    -1.00755869
H     -1.28384933     1.65944418     0.74091758
H     -0.92478431    -0.65109285    -0.13100756
H      0.86887367    -1.36659173    -1.41258115
H      2.20268901     1.39263513    -1.29855842
H      2.63999243     0.05008581    -2.35500709
H      1.09579757     0.87804498    -2.58998611
H      2.48377508    -1.77126861     0.43383010
H      2.00485929     0.29044833     2.94323296
H      1.37845871     1.61512984     1.92728723
H      0.20362526    -1.15261167     1.97518347
      20
Molecule      16530 -1894.63996729   CC1C(O)C2CCC12
C      0.49433660     1.59530452     0.03653022
C      0.09795428     0.12328459     0.02802051
C      0.88150630    -0.82108000    -0.95632924
O      1.75236385    -0.27091103    -1.91424799
C      1.44856540    -1.61870942     0.24360816
C      2.69419574    -1.00506887     0.94615710
C      1.77687617    -0.35661019     2.02414035
C      0.52881916    -0.79418520     1.22156295
H      1.56783875     1.74810947     0.19210214
H      0.23631982     2.06287859    -0.91877472
H     -0.02701558     2.13976960     0.83100580
H     -0.98065605     0.06036498    -0.14671979
H      0.18617606    -1.43791865    -1.53291800
H      2.42870487     0.23809430    -1.45613043
H      1.43532025    -2.70706780     0.16917714
H      3.40446825    -1.74041725     1.32980403
H      3.26820929    -0.29762809     0.33672015
H      1.84486803    -0.87684780     2.98329422
H      1.90157329     0.71272988     2.21364161
H     -0.29283552    -1.24128968     1.78225520
      18
Molecule      16531 -1708.30040296   CC1C(O)C2COC12
C      0.14015140     1.60063433     0.09731529
C      0.08398201     0.08240359     0.01605048
C      1.06487759    -0.67390392    -0.95637972
O      2.08219582     0.07324189    -1.57674685
C      1.47393465    -1.64076604     0.21213536
C      2.68984855    -1.16607422     1.00373675
O      1.89275892    -0.17786950     1.70685827
C      0.66011519    -0.74094520     1.18521113
H      1.11696400     1.94035621     0.45395786
H     -0.05240344     2.05522571    -0.87917281
H     -0.60796038     1.97951377     0.80127552
H     -0.94104786    -0.24852440    -0.18889170
H      0.55062075    -1.19245701    -1.76888465
H      2.44174164     0.69054560    -0.93094424
H      1.32043929    -2.70779643     0.05957337
H      3.09347706    -1.91493336     1.69725149
H      3.51683961    -0.72018089     0.43902856
H     -0.00143464    -1.09202208     1.98233487
      18
Molecule      16532 -1709.96581309   CC1C(O)C2OCC12
C     -0.54943167     1.42364973    -0.14127189
C     -0.06513566    -0.01048125     0.00715448
C      1.15311751    -0.47373833    -0.88689663
O      1.83514766     0.49646089    -1.62966468
C      1.89634366    -0.92596678     0.40004321
O      2.74261357     0.14876925     0.87813757
C      1.73000790     0.56903038     1.83584499
C      0.71374135    -0.44437393     1.28772600
H      0.27767967     2.13854626    -0.12062940
H     -1.05808581     1.55712602    -1.10098700
H     -1.25395134     1.68957714     0.65444646
H     -0.90595576    -0.69514031    -0.14527415
H      0.89040705    -1.29358060    -1.56241190
H      2.45065620     0.90859103    -1.00399275
H      2.39465197    -1.89735490     0.43940882
H      2.06301136     0.36144669     2.85976315
H      1.49213288     1.63428402     1.74680927
H      0.19202036    -1.06860003     2.01153322
      19
Molecule      16533 -1767.48207600   CC1C2OCC2N1C
C      0.22525694     1.56337787     0.01478533
C      0.07183438     0.05490897    -0.03535461
C      0.68381290    -0.72989055    -1.22058999
O      1.96806227    -0.25122591    -1.66696272
C      2.67264879    -1.21012995    -0.83271472
C      1.35548301    -1.64835077    -0.17493342
N      0.94016879    -0.71845492     0.89833915
C      0.32988519    -1.27070764     2.08645510
H      1.25339329     1.84099173    -0.22823727
H     -0.44766649     2.04687662    -0.70177429
H     -0.01464033     1.94468193     1.01276957
H     -0.98779115    -0.23576491     0.07487891
H      0.03574680    -1.02773906    -2.04736148
H      3.16321878    -1.97602450    -1.44794572
H      3.39800049    -0.73342427    -0.16601685
H      1.14332749    -2.70857834    -0.01942491
H      1.05992382    -1.87353897     2.63725863
H      0.00806559    -0.45786015     2.74620466
H     -0.55304097    -1.90645331     1.87961554
      18
Molecule      16534 -1711.42791015   OC1C(O)C2CCC12
O      0.34894965     1.13524842    -0.56096912
C      0.01950754    -0.16639283    -0.15201821
C      0.21931527    -0.43120861     1.38326913
O      0.63422480     0.71189036     2.11679874
C     -1.28062141    -0.76647426     1.53463260
C     -2.20517230     0.44995686     1.81586447
C     -2.42677583     0.65021949     0.28529329
C     -1.48986381    -0.54445922    -0.01328162
H      0.41172200     1.65418495     0.25401662
H      0.56777611    -0.86936703    -0.78848646
H      0.87329704    -1.28448774     1.59604472
H      1.59631714     0.72706573     2.13414415
H     -1.51406710    -1.69488529     2.05690079
H     -3.11393229     0.17378101     2.35517899
H     -1.72894611     1.27436794     2.34950048
H     -3.45882656     0.48271901    -0.03044043
H     -2.08725443     1.59981113    -0.13446305
H     -1.85296295    -1.31840720    -0.69038374
      16
Molecule      16535 -1521.39984516   OC1C(O)C2OCC12
O      0.23204271     1.30262413    -0.33623466
C      0.02959822    -0.06648888    -0.11513184
C      0.21924914    -0.48744500     1.38841960
O      0.67545473     0.53264574     2.24694980
C     -1.29039917    -0.77849064     1.49081125
O     -2.07634835     0.39785588     1.75265573
C     -2.43967662     0.52929573     0.35225311
C     -1.45541887    -0.57096038    -0.04722304
H      0.28225507     1.70373376     0.54461228
H      0.64319029    -0.62779084    -0.82714240
H      0.80702187    -1.40893881     1.49019112
H      1.63820886     0.52407676     2.24335604
H     -1.62184105    -1.64310043     2.07308839
H     -3.49494819     0.27505746     0.19307959
H     -2.23139120     1.52878699    -0.04033188
H     -1.76176975    -1.33791605    -0.75608515
      18
Molecule      16536 -1782.45570695   CC1C2CCC2C1=O
C      0.22181226     1.65559702     0.07929096
C      0.12786219     0.13890774    -0.00512197
C      0.70438163    -0.69584440    -1.19362981
C      2.10804552    -0.28228102    -1.71956567
C      2.78970335    -1.29865987    -0.75575663
C      1.39422627    -1.68493046    -0.17742428
C      0.96352182    -0.73519874     0.94963935
O      1.22544256    -0.66207953     2.11675890
H      1.24767381     2.00732904    -0.06465748
H     -0.41020140     2.13709746    -0.67374135
H     -0.10529827     1.99626340     1.06630184
H     -0.91790214    -0.17258060     0.13733037
H     -0.01908201    -1.02546139    -1.93851912
H      2.26016512    -0.51548699    -2.77554369
H      2.37616393     0.76639988    -1.56913839
H      3.26705188    -2.13026961    -1.27813719
H      3.50166854    -0.89663187    -0.03089031
H      1.15694469    -2.74306141    -0.06119312
      17
Molecule      16537 -1667.03098771   CC1C2CCN2C1=O
C     -0.37900042     1.57071692     0.08437664
C     -0.05066404     0.08974425    -0.03086103
C      0.76240100    -0.49612256    -1.21990776
C      1.98039730     0.27379786    -1.80857624
C      2.89586534    -0.59220153    -0.89217794
N      1.68198389    -1.19225909    -0.24342956
C      1.12825109    -0.43479920     0.82440173
O      1.55202633    -0.20675442     1.92093740
H      0.49982982     2.19857851    -0.08928707
H     -1.15363439     1.86059843    -0.63221807
H     -0.74438905     1.79241960     1.09120054
H     -0.95406002    -0.50924900     0.13096349
H      0.22036791    -1.13579959    -1.91923345
H      2.13031465     0.14798469    -2.88223508
H      1.99824148     1.34156338    -1.57745806
H      3.47978253    -1.34906192    -1.42079599
H      3.54241209    -0.06773283    -0.18455519
      16
Molecule      16538 -1589.79712226   CC1C2COC2C1=O
C     -0.57561102     1.44253952     0.12177322
C     -0.03716683     0.02725967    -0.04189916
C      0.73377115    -0.44047712    -1.31787881
C      1.77910817     0.53601574    -1.87725542
O      2.78459810     0.08815319    -0.93361988
C      1.91636319    -0.95621999    -0.43392675
C      1.16978582    -0.42375889     0.81362975
O      1.43448939    -0.34298829     1.97628318
H      0.19760147     2.19402530    -0.06183930
H     -1.40922662     1.63472100    -0.56097222
H     -0.93401792     1.58563064     1.14540444
H     -0.84164409    -0.69660504     0.15253412
H      0.18687104    -1.06185304    -2.02365440
H      2.08733035     0.31551682    -2.90653845
H      1.57367318     1.60819759    -1.78883403
H      2.37505003    -1.94803913    -0.44168744
      16
Molecule      16539 -1594.24239934   CC1C2OCC2C1=O
C      0.22749897     1.62430960    -0.06403276
C      0.11358062     0.10846348    -0.01057193
C      0.67038627    -0.77015928    -1.16569448
O      1.89975153    -0.25756274    -1.71945408
C      2.70000178    -1.14831743    -0.91021869
C      1.45345235    -1.67058044    -0.15970288
C      1.01748600    -0.69614880     0.95104282
O      1.28966185    -0.59370668     2.11153973
H      1.21553952     1.91494581    -0.42930666
H     -0.52366694     2.05646469    -0.73209442
H      0.08413674     2.04989756     0.93332215
H     -0.92081115    -0.20511377     0.19692603
H     -0.01987118    -1.12855668    -1.93157058
H      3.18965468    -1.91152385    -1.52671255
H      3.45513075    -0.62208261    -0.31630076
H      1.33752222    -2.74182229    -0.00540561
      17
Molecule      16540 -1652.89006183   CC1N2CCC2C1=O
C      0.15864181     1.63584495     0.08442467
C      0.12247972     0.11757979     0.04054277
N      0.70926113    -0.64595868    -1.12406027
C      2.03648238    -0.13688933    -1.61900182
C      2.81258564    -1.20433354    -0.80297277
C      1.44865053    -1.58267910    -0.18294202
C      1.00014831    -0.70963992     1.00334354
O      1.28219086    -0.64714518     2.16342066
H      1.17624076     2.03360081     0.11071453
H     -0.35883403     2.05901478    -0.78224210
H     -0.35093664     1.98150498     0.98838316
H     -0.91948695    -0.21745156     0.14267573
H      2.11806448    -0.22992298    -2.70498239
H      2.25817430     0.89974545    -1.35041340
H      3.24463161    -2.00096992    -1.41092913
H      3.57071971    -0.84482311    -0.10429318
H      1.15585022    -2.63573407    -0.15089754
      17
Molecule      16541 -1676.74169674   CN1C2CCC2C1=O
C     -0.05199842     1.39172095    -0.12108976
N     -0.03532191    -0.02957843     0.11697023
C     -1.09632251    -1.03482900     0.06925769
C     -1.54640363    -1.44636748    -1.36339870
C     -0.41216655    -2.51478462    -1.41102645
C      0.02781723    -2.12150047     0.03497101
C      1.00745047    -0.93249075     0.04588258
O      2.19843906    -0.77411275    -0.03578535
H      0.98564264     1.73133025    -0.16764952
H     -0.54567076     1.63919258    -1.07015437
H     -0.56429090     1.92772538     0.68593612
H     -1.84943100    -0.94891066     0.85494530
H     -2.54784807    -1.88272145    -1.38669059
H     -1.50042065    -0.64838210    -2.10863055
H     -0.79021617    -3.53662456    -1.47660692
H      0.35612180    -2.38339525    -2.17567788
H      0.15569243    -2.90201869     0.78198080
      16
Molecule      16542 -1530.56713099   CN1C2COC2C1=N
C     -0.08216532     1.40376133     0.27400499
N     -0.07218147    -0.03693882     0.25662916
C     -1.15754631    -0.96083393    -0.05557159
C     -1.53327904    -1.08160132    -1.54986556
O     -0.45922301    -2.01834580    -1.79079655
C     -0.06994378    -2.01820714    -0.39942579
C      0.95304772    -0.92218942    -0.09372658
N      2.21320817    -0.87917383    -0.18068650
H      0.91569243     1.76079344     0.54457522
H     -0.34904490     1.84054586    -0.69939967
H     -0.78736897     1.77348271     1.02576530
H     -1.93805912    -1.05299147     0.70065092
H     -2.51005637    -1.54745273    -1.72946486
H     -1.44540045    -0.17089852    -2.15366515
H      0.04416526    -3.01534818     0.02459418
H      2.58345643     0.05252466     0.01761962
      15
Molecule      16543 -1483.02387607   CN1C2COC2C1=O
C     -0.04215897     1.41202467    -0.08950322
N     -0.03315985    -0.01610882     0.11224129
C     -1.10116848    -1.00858926     0.06196441
C     -1.46375885    -1.51612952    -1.35225719
O     -0.36372973    -2.45587337    -1.34382389
C     -0.00076954    -2.10111897     0.00874924
C      1.01217854    -0.92139001     0.04007294
O      2.20145095    -0.76874687    -0.02778041
H      0.99747937     1.74799149    -0.10010587
H     -0.50960360     1.68620719    -1.04376179
H     -0.57326083     1.92551328     0.71957741
H     -1.87818199    -0.91742145     0.82076779
H     -2.42519411    -2.04070149    -1.40386974
H     -1.39346580    -0.78872666    -2.16841302
H      0.11777190    -2.95499367     0.67584169
      16
Molecule      16544 -1594.97282036   OC1C2CCC2C1=O
O     -0.06281761     1.50923648    -0.05356682
C     -0.01902652     0.11068116    -0.01117573
C     -1.33634485    -0.71493870     0.06415245
C     -2.46079707    -0.22829014    -0.88776051
C     -2.03587818    -1.28000358    -1.95558459
C     -0.80399333    -1.66622689    -1.08169016
C      0.32877460    -0.65343800    -1.29364923
O      1.07905568    -0.40139964    -2.19581257
H      0.46222768     1.78617290    -0.81434856
H      0.65014463    -0.24342485     0.79328448
H     -1.62657329    -1.07206499     1.05052685
H     -3.47151863    -0.36441495    -0.50003550
H     -2.34427663     0.81665152    -1.18481000
H     -2.74494634    -2.10668853    -2.03618210
H     -1.80843628    -0.91952990    -2.96155886
H     -0.54254565    -2.71864896    -0.97230809
      15
Molecule      16545 -1478.45623465   OC1C2CCN2C1=O
O      0.18620886     1.35036782     0.40776727
C      0.04689261    -0.02638707     0.17849291
C     -1.38880281    -0.59408402     0.00584278
C     -2.45372346     0.28048883    -0.70289930
C     -2.14166980    -0.49966796    -2.01579547
N     -0.98569298    -1.18356678    -1.33391115
C      0.20826681    -0.43160661    -1.30733168
O      0.93820835    -0.05607032    -2.18238449
H      0.81816145     1.68147908    -0.24277123
H      0.64140690    -0.61857346     0.88784983
H     -1.73945806    -1.29681998     0.76277654
H     -3.47108594     0.18708873    -0.32108374
H     -2.17353431     1.33567995    -0.73230151
H     -2.90703641    -1.22208339    -2.30662389
H     -1.83604796     0.07814734    -2.89096932
      14
Molecule      16546 -1401.36481385   OC1C2COC2C1=O
O      0.36086771     1.17119261     0.60992104
C      0.03445509    -0.10809557     0.14183708
C     -1.46358720    -0.51743328     0.06452406
C     -2.38939044     0.55982522    -0.51331408
O     -2.12054848     0.13803693    -1.87928511
C     -1.28066619    -0.94848751    -1.43062867
C      0.16571505    -0.39791676    -1.36835655
O      1.00852346    -0.12258931    -2.17139259
H      1.01359422     1.54119610     0.00333759
H      0.58587349    -0.89181281     0.69129599
H     -1.84121374    -1.16575459     0.85093044
H     -3.44948179     0.42907512    -0.27122345
H     -2.08859862     1.59508162    -0.32747941
H     -1.51838667    -1.91070253    -1.88828111
      14
Molecule      16547 -1405.70341432   OC1C2OCC2C1=O
O      0.05846092     1.45019114    -0.07486408
C      0.11322217     0.06279666    -0.03856994
C     -1.22161226    -0.72230727     0.04265824
O     -2.20849623    -0.08053371    -0.79841890
C     -2.00079050    -1.05026037    -1.85802221
C     -0.79412816    -1.67063799    -1.11820216
C      0.45134651    -0.77620950    -1.31724846
O      1.30454735    -0.73219063    -2.15133616
H     -0.72236164     1.67010317    -0.60231848
H      0.79969993    -0.24145300     0.76403287
H     -1.61747757    -1.02829358     1.01163892
H     -2.85865501    -1.72707295    -1.94135941
H     -1.80717858    -0.58243196    -2.82854965
H     -0.68631411    -2.75223178    -1.08034105
      18
Molecule      16548 -1847.19585887   C1C2CC=CC1C=C2
C     -0.01437711     1.53867698    -0.02492609
C      1.50694623     1.80762117     0.00231555
C      2.03249134     1.51414454     1.43476472
C      1.39252421     0.28342754     2.04084668
C      0.45507856    -0.42594159     1.40877255
C     -0.00035178    -0.00674549     0.01578589
C      1.14323201    -0.29489222    -0.96320514
C      1.99367191     0.73219259    -0.96135426
H     -0.55485449     1.98118747     0.81672744
H     -0.44911025     1.89869980    -0.96231096
H      1.78093097     2.82319584    -0.29762563
H      3.12548267     1.39304483     1.42254954
H      1.84026603     2.38106700     2.08304288
H      1.73965480    -0.01562360     3.02726438
H      0.02720192    -1.31635997     1.86033901
H     -0.95158644    -0.47024725    -0.25563598
H      1.26731553    -1.23924604    -1.48002182
H      2.94280504     0.78127757    -1.48293637
      15
Molecule      16549 -1549.78711852   C1C2OC=NC1C=C2
C     -0.01673735     1.55521248    -0.01078762
C      1.49900171     1.77969917    -0.00586362
O      2.00235813     1.40780861     1.31822082
C      1.42067755     0.30261616     1.84783998
N      0.49630827    -0.42013629     1.36065113
C      0.01009421     0.01395990     0.03083247
C      1.11961828    -0.28735205    -0.97484174
C      1.97801313     0.73613607    -0.99893065
H     -0.52298891     2.00264156     0.84780433
H     -0.45671321     1.93043242    -0.93763026
H      1.84367775     2.80155154    -0.16022754
H      1.86379272     0.07111914     2.81492327
H     -0.94417112    -0.47282319    -0.17333509
H      1.22774493    -1.23831137    -1.48200815
H      2.92578255     0.78594422    -1.51964893
      16
Molecule      16550 -1657.46962593   C1C=CC2OC1C=C2
C     -0.02105962     1.53191744     0.01274450
C      1.38872106     2.08421791    -0.01850289
C      2.45156501     1.28513627    -0.12041853
C      2.20695870    -0.21568430    -0.20043534
O      0.99883605    -0.43046673    -0.93534843
C     -0.00659890    -0.01839784    -0.00587529
C      0.51217518    -0.57958676     1.31256835
C      1.83053895    -0.71143410     1.19918218
H     -0.55336073     1.90110863     0.90077708
H     -0.58137585     1.90348303    -0.85531258
H      1.50255104     3.16305692     0.05000546
H      3.46794171     1.66601103    -0.11774298
H      3.01671733    -0.75838336    -0.69347330
H     -0.96744920    -0.42690502    -0.33016485
H     -0.10024601    -0.74386575     2.18945532
H      2.54390920    -1.00201937     1.95885870
      20
Molecule      16551 -1981.32287032   C1C2CCCC1C=C2
C      0.00491321     1.53182469     0.00791403
C      1.52536817     1.79978569    -0.00385832
C      2.07418850     1.48883037     1.41471743
C      1.80525160     0.02181442     1.82371819
C      0.40424244    -0.49464479     1.42099215
C     -0.00009470    -0.01208678     0.00187199
C      1.12203599    -0.28398179    -0.99444557
C      1.98137957     0.73670932    -0.99767595
H     -0.50358451     1.96269049     0.87696325
H     -0.46317398     1.92304472    -0.90081275
H      1.78777170     2.82082130    -0.29675295
H      3.15100677     1.68769110     1.46767121
H      1.59559769     2.17655869     2.12363754
H      2.55662483    -0.61230885     1.34330862
H      1.95032942    -0.09691616     2.90296783
H      0.39192989    -1.58939627     1.47804101
H     -0.35276271    -0.13759862     2.13095584
H     -0.96239553    -0.44569879    -0.28642417
H      1.22997686    -1.21506758    -1.53953313
H      2.91553810     0.78696728    -1.54586791
      18
Molecule      16552 -1790.03476632   C1C2CCOC1C=C2
C      0.00056491     1.53027634     0.01302776
C      1.52347475     1.79264834     0.00004085
C      2.04091346     1.42087739     1.41343319
C      1.70555179    -0.05203902     1.73559426
O      0.40007865    -0.45978215     1.32989249
C      0.02529849    -0.00656100     0.01730153
C      1.12044770    -0.28343859    -1.00993485
C      1.97597626     0.74048907    -1.00929868
H     -0.51332767     1.93484719     0.88907802
H     -0.47387114     1.91002765    -0.89653722
H      1.80389494     2.81526598    -0.26543979
H      3.12590147     1.55541525     1.49727720
H      1.57350527     2.09080615     2.14415029
H      2.45894919    -0.69727550     1.26355954
H      1.74767421    -0.23305316     2.81358649
H     -0.93422918    -0.48606624    -0.18504210
H      1.22041319    -1.21458269    -1.55400648
H      2.90300374     0.80456617    -1.56808149
      18
Molecule      16553 -1789.13680027   C1C2COCC1C=C2
C     -0.00115724     1.53848442    -0.01439887
C      1.52356993     1.77907558     0.00125675
C      2.02254633     1.39953449     1.41682519
O      1.77323198     0.03545722     1.72741839
C      0.46602195    -0.43113775     1.42275167
C      0.00665590    -0.00501755     0.00702712
C      1.12107802    -0.29381503    -0.99233175
C      1.98464877     0.72185716    -0.99561636
H     -0.51838824     1.98103115     0.84381262
H     -0.45267702     1.91941396    -0.93464339
H      1.82443321     2.80366601    -0.23588163
H      3.10637288     1.52369957     1.50765395
H      1.54191857     2.06174145     2.15742807
H      0.51806839    -1.52047531     1.51751677
H     -0.26249666    -0.06047052     2.16429048
H     -0.95695732    -0.46762999    -0.22530567
H      1.22180266    -1.22866776    -1.53074528
H      2.92180178     0.77076987    -1.53722145
      16
Molecule      16554 -1601.76435535   C1C2OCOC1C=C2
C     -0.00515487     1.54285601     0.00970346
C      1.51796736     1.76061669     0.02019406
O      1.98612476     1.40968401     1.33839559
C      1.74862922     0.05238135     1.65680042
O      0.44469156    -0.39734547     1.34447065
C      0.01997034     0.00450257     0.02609697
C      1.10657236    -0.28582226    -1.01040340
C      1.97252558     0.72934505    -1.01381809
H     -0.49559796     1.96416770     0.88884186
H     -0.46149523     1.92904644    -0.90567972
H      1.85927272     2.78162977    -0.15344085
H      2.49078046    -0.58238785     1.15151887
H      1.86026460    -0.03920590     2.73946042
H     -0.93503601    -0.49416242    -0.14243297
H      1.18920508    -1.21656742    -1.55791881
H      2.90283338     0.79234199    -1.56467795
      18
Molecule      16555 -1794.15938606   C1CC2OC(C1)C=C2
C     -0.00803343     1.52147231     0.13039133
C      1.41768753     2.10370616    -0.02191364
C      2.17840136     1.37577606    -1.15226060
O      2.21574489    -0.01230879    -0.80229692
C      0.90485266    -0.47226458    -1.14965534
C     -0.04469601    -0.01841085    -0.01889888
C      0.62459074     0.27452136    -2.44729988
C      1.37910982     1.36930009    -2.44887178
H     -0.43024594     1.81379531     1.09716630
H     -0.65343276     1.96514201    -0.63394454
H      1.36960804     3.18328143    -0.20763810
H      1.99236140     1.95674456     0.89938437
H      3.20671539     1.73613283    -1.24899080
H      0.93408021    -1.56167785    -1.24435296
H      0.29848272    -0.50133148     0.90286805
H     -1.07089236    -0.35821295    -0.20259376
H     -0.12241035    -0.01969331    -3.17319591
H      1.38717749     2.17069851    -3.17632849
      16
Molecule      16556 -1605.93603830   C1CC2OC(O1)C=C2
C     -0.00197755     1.40147715     0.08893137
C      1.43161649     1.97362611    -0.00916809
C      2.19283760     1.21487140    -1.11546650
O      2.15163873    -0.16433136    -0.71878296
C      0.82310688    -0.52849169    -1.03063669
O     -0.05776129    -0.02407551    -0.03988516
C      0.59319383     0.15192261    -2.37948842
C      1.39812329     1.20933077    -2.41651406
H     -0.44619978     1.62796024     1.06154743
H     -0.63037253     1.86632654    -0.68201318
H      1.37852075     3.05122977    -0.20225571
H      1.97397728     1.82161314     0.92890971
H      3.23571899     1.52666239    -1.20721716
H      0.72480924    -1.61415151    -0.99769465
H     -0.17456740    -0.13691681    -3.08409422
H      1.44614277     1.98893160    -3.16547756
      16
Molecule      16557 -1600.36689176   C1OCC2OC1C=C2
C     -0.01166423     1.54070003     0.01176447
O      1.31115527     2.06290692    -0.04801039
C      2.14199312     1.44210834    -1.02291648
C      2.01539889    -0.09161018    -0.94993974
O      0.63641362    -0.38051149    -1.21962244
C      0.01008311     0.00019208     0.01348714
C      0.98734272    -0.52036741     1.05955872
C      2.18397255    -0.57516568     0.48464568
H     -0.45793872     1.95011552     0.92387111
H     -0.60376704     1.87313772    -0.85516520
H      1.85944507     1.76038567    -2.03856096
H      3.16090709     1.78444165    -0.81472451
H      2.63847420    -0.58644866    -1.70020412
H     -0.99904212    -0.41992902     0.04740297
H      0.73336779    -0.71187413     2.09344520
H      3.13352751    -0.82178252     0.94030432
      20
Molecule      16558 -1985.27555247   C1CC2CC1CC=C2
C     -0.01692483     1.55281074     0.00326837
C      1.47365181     2.00951133    -0.06472018
C      2.27335418     0.69518290     0.13123512
C      1.38490100    -0.31891394    -0.61275709
C      0.01608617    -0.00307608     0.02181068
C     -0.00876672    -0.56154010     1.45972694
C      1.26977017    -0.25052402     2.19924703
C      2.31420493     0.32273860     1.60022009
H     -0.52607518     1.94950665     0.88645043
H     -0.56955080     1.91496980    -0.86872130
H      1.70265659     2.44436070    -1.04406404
H      1.71722604     2.76110876     0.69062842
H      3.28574864     0.76506415    -0.27616394
H      1.37662460    -0.11161659    -1.68911025
H      1.70154056    -1.35582179    -0.46531676
H     -0.81924004    -0.42588334    -0.54389987
H     -0.86678167    -0.14507290     2.00612814
H     -0.17309453    -1.64961931     1.44410932
H      1.31432123    -0.51350252     3.25365409
H      3.21295721     0.55958429     2.16405141
      17
Molecule      16559 -1690.49858683   C1CC2CC1OC=N2
C     -0.03443814     1.54371330    -0.01460564
C      1.46116331     1.99900178    -0.02131992
C      2.25030476     0.67872180     0.11374664
C      1.36396146    -0.31760910    -0.65317593
C      0.02937034     0.00569274     0.02219579
O      0.08319936    -0.45561263     1.39858423
C      1.27502545    -0.24607441     2.00980312
N      2.32373699     0.27751986     1.53051701
H     -0.59600264     1.92213487     0.84248019
H     -0.55607544     1.87431057    -0.91793120
H      1.71494427     2.49931454    -0.96164000
H      1.69780734     2.68455762     0.79477118
H      3.26945291     0.75537470    -0.27035895
H      1.31813883    -0.08364123    -1.72186315
H      1.66862595    -1.35944049    -0.52868304
H     -0.84590478    -0.48722132    -0.40188355
H      1.23973592    -0.60356964     3.03727013
      18
Molecule      16560 -1798.45782592   C1CC2OC1CC=C2
C      0.00145588     1.57743616     0.04669915
C      1.50203969     1.95689095    -0.08887272
C      2.18080072     0.58513618     0.12097562
O      1.28953224    -0.30973797    -0.54655165
C      0.01612640     0.02161290     0.01654553
C     -0.07245442    -0.60574466     1.41884660
C      1.19713285    -0.32545087     2.18706855
C      2.25033860     0.23367474     1.59300332
H     -0.43626705     1.95662074     0.97328886
H     -0.58454020     1.97950227    -0.78266228
H      1.72549999     2.33322642    -1.09110816
H      1.81941240     2.70733068     0.63892894
H      3.15724578     0.49995130    -0.36236334
H     -0.74854325    -0.39344725    -0.64461191
H     -0.94336749    -0.20554125     1.95498530
H     -0.23435687    -1.68963925     1.33981834
H      1.22771249    -0.60193159     3.23785031
H      3.15986893     0.46836717     2.13850858
      18
Molecule      16561 -1797.66841901   C1OC2CC1C=CC2
C     -0.02581110     1.55288480    -0.03989279
O      1.34202511     1.96792821     0.03935116
C      2.19226981     0.81456299    -0.05577941
C      1.31791761    -0.24124358    -0.74136076
C      0.01786320     0.01323828     0.04629766
C      0.22993808    -0.42939664     1.48070617
C      1.41587083    -0.27272775     2.07125312
C      2.59110060     0.34998272     1.35609451
H     -0.58796195     2.01296219     0.77959236
H     -0.46235582     1.88496100    -0.99383640
H      3.07537714     1.10293741    -0.63364554
H      1.19534837    -0.01635023    -1.80531135
H      1.69629164    -1.25939663    -0.62950272
H     -0.86672267    -0.44904245    -0.39672482
H     -0.60996562    -0.85696256     2.02084951
H      1.56578714    -0.59041112     3.10013347
H      3.43099991    -0.35894043     1.30420810
H      2.96005313     1.21925907     1.91510534
      18
Molecule      16562 -1795.71247199   C1OC2CC1CC=C2
C     -0.00457697     1.54214461    -0.04380661
O      1.36082831     1.98157547    -0.08168966
C      2.17845264     0.82744687     0.16933929
C      1.42287057    -0.28715296    -0.56234043
C      0.02459798    -0.00583057     0.01909068
C     -0.02784949    -0.51656443     1.47318486
C      1.20278327    -0.09923864     2.24462079
C      2.22850406     0.51726198     1.65680292
H     -0.51749611     1.97582716     0.82451816
H     -0.50283066     1.90577964    -0.95070202
H      3.16931679     1.04703394    -0.23374582
H      1.45239824    -0.12220653    -1.64336431
H      1.79453548    -1.29026786    -0.33987416
H     -0.78640294    -0.44450768    -0.56743077
H     -0.92780895    -0.13534596     1.97481438
H     -0.12448229    -1.61257659     1.48887135
H      1.22174834    -0.31729899     3.30987509
H      3.09466135     0.83813442     2.22763249
      15
Molecule      16563 -1505.34376038   C1OC2CC1N=CO2
C     -0.01379090     1.54465345    -0.03087153
O      1.37565456     1.95754983    -0.01151976
C      2.17293715     0.81321209    -0.03851525
C      1.33288538    -0.25174083    -0.73802848
C      0.04363305     0.01476629     0.05686418
N      0.23321654    -0.40434109     1.45638282
C      1.39386672    -0.20618029     1.92694599
O      2.46023066     0.36415018     1.31191894
H     -0.53118462     1.99505352     0.81949395
H     -0.47657967     1.88845418    -0.96452690
H      3.14470646     1.05991806    -0.46390642
H      1.22487563    -0.01771959    -1.80047557
H      1.72151715    -1.26372598    -0.61746115
H     -0.84935992    -0.46544473    -0.34510659
H      1.64952234    -0.50454396     2.94141383
      16
Molecule      16564 -1612.46652934   C1OC2CC=CC1O2
C     -0.03569383     1.57076960    -0.03311872
O      1.34146198     1.92962443     0.09541166
C      2.10447753     0.73005434    -0.04912962
C      2.54374886     0.21913442     1.33129960
C      1.35559660    -0.35440552     2.06422399
C      0.16301681    -0.44142640     1.47646747
C      0.01866834     0.03246301     0.04735327
O      1.24444715    -0.20459152    -0.66017202
H     -0.60874303     2.03097246     0.77684039
H     -0.42992837     1.90632724    -1.00133817
H      2.94863076     0.91709514    -0.71960535
H      3.33470208    -0.53578187     1.22158724
H      2.98110138     1.05443825     1.89100794
H      1.50567133    -0.69960273     3.08348244
H     -0.71129259    -0.82608731     1.99182475
H     -0.78692700    -0.46811213    -0.49188159
      16
Molecule      16565 -1610.87704786   C1OC2OC1CC=C2
C      0.01268710     1.56296868    -0.01144350
O      1.39540627     1.91876428    -0.10342835
C      2.09585916     0.70386833     0.13915404
O      1.32058215    -0.28863854    -0.49850467
C      0.01928343     0.00640347     0.01818493
C     -0.08528004    -0.56163395     1.44092815
C      1.14432433    -0.17331454     2.22920233
C      2.17435622     0.42179964     1.63008645
H     -0.44182669     1.98887281     0.89086525
H     -0.50277301     1.95914007    -0.89159027
H      3.07203552     0.76256964    -0.34643255
H     -0.71996431    -0.43369133    -0.65370948
H     -0.99216248    -0.18247924     1.92985727
H     -0.18826104    -1.65495132     1.40698017
H      1.16242733    -0.39807779     3.29214694
H      3.05788962     0.74380306     2.17111825
      22
Molecule      16566 -2118.13436728   C1CC2CC1CCC2
C     -0.03699550     1.56243349    -0.07374180
C      1.45591916     2.01932177    -0.08491758
C      2.28330636     0.71152925     0.01540229
C      1.34871535    -0.31184038    -0.65721739
C      0.01069477     0.01598700     0.03226744
C      0.07165259    -0.46388782     1.49681873
C      1.20614212     0.22518281     2.27882436
C      2.52122514     0.28581694     1.47864067
H     -0.60734351     2.01239647     0.74499774
H     -0.53388634     1.85959925    -1.00239319
H      1.68866446     2.53959130    -1.01913558
H      1.68789241     2.71499797     0.72768166
H      3.24540699     0.80274506    -0.49819119
H      1.28549030    -0.13144349    -1.73701951
H      1.66739387    -1.34952424    -0.50978693
H     -0.84453006    -0.44898212    -0.46785958
H     -0.88612530    -0.27869979     1.99817629
H      0.22002834    -1.55187944     1.50288042
H      0.89530589     1.24686454     2.52813420
H      1.36753973    -0.27890877     3.23808542
H      3.00726413    -0.69883176     1.48218595
H      3.21801776     0.97738505     1.96772854
      20
Molecule      16567 -1928.44954997   C1CC2CC1CCO2
C     -0.04522952     1.56099163    -0.07219461
C      1.44697037     2.01375869    -0.06313957
C      2.25974815     0.70016294     0.02347765
C      1.33979167    -0.30942733    -0.67797708
C      0.01019439     0.01321727     0.03066665
C      0.14351143    -0.45948684     1.49171585
C      1.32991369     0.23599172     2.17683568
O      2.49789005     0.27916320     1.36804449
H     -0.62431183     2.00721813     0.74222176
H     -0.53216570     1.85576285    -1.00670785
H      1.70358569     2.53904472    -0.98772826
H      1.69338749     2.68389893     0.76444240
H      3.25298965     0.78579966    -0.42324449
H      1.28343048    -0.09824519    -1.75238686
H      1.67602733    -1.34069292    -0.54066785
H     -0.85696919    -0.45941154    -0.43884813
H     -0.76931080    -0.24745608     2.06145369
H      0.28954140    -1.54610887     1.50392315
H      1.03619892     1.25625356     2.47034504
H      1.61956582    -0.28821727     3.09243569
      20
Molecule      16568 -1927.97954538   C1CC2CC1COC2
C     -0.03444293     1.55865428    -0.02979635
C      1.45877405     2.01134995    -0.04097768
C      2.27139319     0.69406930     0.01567009
C      1.33949510    -0.30066445    -0.70178447
C      0.02204557     0.01213314     0.03248578
C      0.16576036    -0.46483063     1.48644508
O      1.20028491     0.22931562     2.16958845
C      2.43663665     0.22363300     1.46946798
H     -0.58378531     1.97819167     0.81726342
H     -0.54602903     1.88116741    -0.94166575
H      1.69260295     2.55981719    -0.95844718
H      1.69424008     2.66884853     0.80018258
H      3.25900981     0.78162600    -0.44779659
H      1.26355485    -0.07655919    -1.77177412
H      1.65655394    -1.34387510    -0.59632137
H     -0.85417547    -0.46536802    -0.41705065
H     -0.74688644    -0.27054724     2.05939549
H      0.35348555    -1.55253246     1.50552736
H      2.88476557    -0.78512224     1.48660004
H      3.09551710     0.89435435     2.03067335
      18
Molecule      16569 -1742.05664733   C1CC2CC1OCO2
C     -0.03304273     1.55892709    -0.04361717
C      1.45864697     2.00931670    -0.05463749
C      2.25832047     0.68699073     0.03278465
C      1.34069600    -0.31111165    -0.68875634
C      0.03391989     0.01537156     0.04921868
O      0.16591044    -0.44946998     1.39930032
C      1.21031084     0.18881749     2.09379676
O      2.42391774     0.23229525     1.38261623
H     -0.60769239     1.98108331     0.78463689
H     -0.54117068     1.84284271    -0.96965360
H      1.71216911     2.52319703    -0.98630217
H      1.71482260     2.68232857     0.76747690
H      3.26827241     0.76506644    -0.37309212
H      1.26412161    -0.08366166    -1.75803001
H      1.65460160    -1.34746301    -0.55377408
H     -0.85588494    -0.48015270    -0.34261999
H      0.90402671     1.21020280     2.37857931
H      1.39366285    -0.39631554     2.99808351
      20
Molecule      16570 -1933.13265314   C1CC2CCCC1O2
C     -0.03319079     1.57770028    -0.06422287
C      1.46916615     1.97212436    -0.07684386
C      2.19059881     0.60548036     0.01717625
C      2.46804136     0.16168586     1.46183218
C      1.16502962     0.14714406     2.28419924
C      0.01022379    -0.48360834     1.48237721
C      0.01127070     0.03330779     0.03539370
O      1.26133573    -0.31059975    -0.57186528
H     -0.58520433     2.03039504     0.76394641
H     -0.52428916     1.88214797    -0.99134322
H      1.73276699     2.47459775    -1.01036256
H      1.74056930     2.64109142     0.74433713
H      3.10441467     0.56770412    -0.58192895
H      2.89882448    -0.84558743     1.42243174
H      3.21397351     0.81593571     1.92855893
H      1.31338547    -0.38787987     3.22797095
H      0.89755350     1.17469904     2.55967919
H      0.12920948    -1.57274311     1.44559135
H     -0.95348212    -0.27821263     1.96339159
H     -0.77538960    -0.45090809    -0.54950954
      18
Molecule      16571 -1741.48059364   C1CC2COCC1O2
C     -0.03114853     1.57435620    -0.02070833
C      1.47172638     1.96484253    -0.03365274
C      2.18140506     0.59219852     0.01642293
C      2.38416137     0.10252169     1.45263086
O      1.15804868     0.15720430     2.17297867
C      0.10227187    -0.49041591     1.47214274
C      0.01798517     0.03006817     0.03493062
O      1.25266099    -0.29871062    -0.61663105
H     -0.56462409     1.99801527     0.83309717
H     -0.53439803     1.90383391    -0.93237383
H      1.73618587     2.49365926    -0.95200354
H      1.74520596     2.59829454     0.81311450
H      3.11930511     0.55307790    -0.54421839
H      2.77191758    -0.92814854     1.42633446
H      3.09275540     0.73266341     1.99961812
H      0.26491462    -1.57958046     1.44776430
H     -0.81457653    -0.28264210     2.03303299
H     -0.79109891    -0.46295383    -0.51079339
      18
Molecule      16572 -1746.60860102   C1CC2OC1CCO2
C     -0.03874283     1.58153855    -0.05425472
C      1.46559947     1.96129757    -0.05667515
C      2.16730427     0.58537799     0.02015194
O      1.25307350    -0.29592815    -0.60049527
C      0.00597753     0.03644643     0.03111633
C      0.08257480    -0.48882614     1.47172401
C      1.28914158     0.15246620     2.17607949
O      2.44504416     0.17284155     1.34198787
H     -0.58980016     2.02663857     0.77846122
H     -0.52679297     1.89352651    -0.98011013
H      1.74820665     2.46011573    -0.98619048
H      1.75883263     2.60834509     0.77289613
H      3.11732392     0.52597000    -0.51259300
H     -0.79203632    -0.45133717    -0.53260336
H     -0.83579769    -0.27209735     2.02904281
H      0.20844225    -1.57523475     1.43023848
H      1.03792596     1.17545049     2.49761878
H      1.57166192    -0.40756100     3.07139221
      20
Molecule      16573 -1930.69101379   C1OC2CC1CCC2
C     -0.03347463     1.54411277    -0.11536373
O      1.32568790     1.99164011    -0.00875676
C      2.18732931     0.84308335     0.06203426
C      1.37870991    -0.26670897    -0.61870314
C      0.01067948     0.01338148     0.02915241
C      0.05500849    -0.42866671     1.50685862
C      1.13500646     0.33569134     2.30130070
C      2.46179539     0.47483537     1.52973417
H     -0.63713363     2.02992247     0.66129032
H     -0.43645638     1.84109894    -1.09388891
H      3.11332249     1.09772811    -0.46219802
H      1.34791775    -0.11777960    -1.70283664
H      1.76032353    -1.27033151    -0.41401766
H     -0.82145293    -0.46614324    -0.49356466
H     -0.92267532    -0.27666326     1.97929155
H      0.25128201    -1.50811530     1.54073794
H      0.76539416     1.34337954     2.51991819
H      1.30325269    -0.14602153     3.27017886
H      3.03521815    -0.46114283     1.55453187
H      3.08483831     1.24314556     1.99955054
      18
Molecule      16574 -1745.34605197   C1OC2CC1CCO2
C     -0.03650032     1.53922899    -0.10999010
O      1.32964726     1.97461389     0.00945902
C      2.16849413     0.83226404     0.06885991
C      1.36983134    -0.26192602    -0.64302898
C      0.01217093     0.00873658     0.02952967
C      0.13035853    -0.42293985     1.50616172
C      1.26909126     0.34612958     2.20095146
O      2.44607017     0.44849588     1.40146561
H     -0.63578749     2.02859241     0.66630969
H     -0.42725865     1.84091452    -1.09086295
H      3.13253640     1.09006341    -0.37336792
H      1.33677465    -0.07934875    -1.72191704
H      1.77292247    -1.25830566    -0.45438370
H     -0.83406688    -0.47695325    -0.46189228
H     -0.80452952    -0.23914731     2.04841337
H      0.32156009    -1.50141408     1.54571799
H      0.92547892     1.35531578     2.46562780
H      1.57556941    -0.15329901     3.12379616
      18
Molecule      16575 -1738.52816159   C1OC2CC1COC2
C     -0.01624934     1.55629182    -0.03694262
O      1.35493384     1.98427442    -0.03825681
C      2.18013344     0.82287627     0.05639952
C      1.36840517    -0.25998546    -0.66134987
C      0.02391825     0.01713213     0.03440425
C      0.14737822    -0.44929007     1.49482363
O      1.12344023     0.30164920     2.20101981
C      2.36839699     0.43075927     1.53084642
H     -0.53603166     2.00009153     0.81941219
H     -0.49733348     1.90597304    -0.95960230
H      3.14616963     1.05259019    -0.40290458
H      1.32593200    -0.06949883    -1.73767812
H      1.74169145    -1.27409387    -0.49491482
H     -0.83726992    -0.45399673    -0.44622147
H     -0.78904459    -0.29726726     2.04126069
H      0.38387372    -1.52686476     1.52157347
H      2.95393557    -0.50344945     1.59048622
H      2.91246253     1.21286539     2.06764038
      18
Molecule      16576 -1740.04422447   C1OC2CC1OCC2
C     -0.02099243     1.55502409    -0.09107825
O      1.34256262     1.99492763    -0.02306791
C      2.18724086     0.83348584     0.07641005
C      1.37860366    -0.26970230    -0.61415866
C      0.02842143     0.02707119     0.05554731
O      0.06182720    -0.40473899     1.41286834
C      1.01016582     0.28962749     2.22156441
C      2.38532230     0.44743921     1.55127309
H     -0.60982721     2.02715851     0.70320121
H     -0.45292050     1.84021353    -1.05967858
H      3.13411513     1.07842764    -0.41077460
H      1.33287532    -0.11306437    -1.69629805
H      1.73030353    -1.28094015    -0.40403501
H     -0.82941910    -0.47285731    -0.39829178
H      0.62527103     1.28682058     2.47806712
H      1.08241453    -0.28287722     3.15017788
H      2.95784147    -0.48604117     1.60342844
H      2.95498251     1.21865821     2.08013288
      18
Molecule      16577 -1747.65779685   C1OC2CCCC1O2
C     -0.03236610     1.56287555    -0.10175826
O      1.34017264     1.94518725     0.01313366
C      2.10435294     0.74014146     0.05928257
C      2.41593362     0.35235707     1.50855347
C      1.10187877     0.25127526     2.30691686
C     -0.00292555    -0.45471303     1.49306938
C      0.00747153     0.03038512     0.03730475
O      1.29254200    -0.25330717    -0.53254174
H     -0.62264303     2.05126065     0.68160904
H     -0.41965925     1.86736003    -1.08177085
H      3.00227119     0.86507502    -0.55336971
H      2.94496915    -0.60769516     1.48873926
H      3.08680487     1.09121692     1.95867301
H      1.26643674    -0.26796329     3.25607425
H      0.77190195     1.26444658     2.56072613
H      0.16342333    -1.53793293     1.48064318
H     -0.98621490    -0.28341091     1.94665523
H     -0.74766643    -0.47480111    -0.56879915
      16
Molecule      16578 -1553.90044309   C1OC2COCC1O2
C     -0.01366793     1.57395351    -0.01976721
O      1.37096982     1.93676992    -0.02319613
C      2.09896770     0.72404144     0.05057988
C      2.32366055     0.30981805     1.51011739
O      1.08575496     0.22501519     2.20309311
C      0.08809581    -0.48307963     1.47931353
C      0.01794640     0.03163863     0.04179650
O      1.28366426    -0.25009601    -0.57463273
H     -0.51699624     2.01808426     0.84462785
H     -0.48248291     1.93466726    -0.94182880
H      3.03555318     0.82301662    -0.50572473
H      2.85703080    -0.65423698     1.52382786
H      2.92220649     1.05748668     2.03733036
H      0.30381418    -1.56271269     1.45892835
H     -0.85310628    -0.32138504     2.01453929
H     -0.76905358    -0.45777728    -0.53542204
      17
Molecule      16579 -1661.81889406   CC1C2C(C)C(=O)N12
C     -0.58239559     1.25258658    -0.15672278
C     -0.36085087    -0.19865825    -0.51637433
C      0.47302740    -0.75608694    -1.59958303
C      1.76243698     0.01293824    -1.90393848
C      1.80457800     1.31313312    -2.69706776
C      1.98867644    -0.04086733    -0.38174754
O      2.79671640     0.39642945     0.37732962
N      0.87816892    -0.94581739    -0.12233544
H     -1.39556129     1.66818081    -0.76093171
H     -0.87196671     1.32891707     0.89613826
H      0.30407113     1.87258422    -0.29719988
H     -1.22668276    -0.81915923    -0.29068146
H      0.14540150    -1.62019439    -2.16744643
H      2.48412422    -0.69439422    -2.33361868
H      1.06541858     2.03884716    -2.35153425
H      2.79475914     1.77077193    -2.60960279
H      1.61511957     1.12330498    -3.75830985
      17
Molecule      16580 -1650.90273934   CC1C2C(N2C)C1=O
C     -0.05477917     1.54860275     0.07537291
C     -0.01888982     0.02394186    -0.02061169
C      0.75653566    -0.55889388    -1.22256968
C      1.83503460    -1.17627917    -0.32327999
N      0.93737196    -1.97762593    -1.14767062
C     -0.04445248    -2.89873458    -0.58214361
C      1.11086561    -0.57803487     0.86600385
O      1.40129354    -0.42173300     2.01815621
H      0.93422903     1.98303922    -0.10504366
H     -0.74886153     1.96992628    -0.65853828
H     -0.37834210     1.85747521     1.07301899
H     -1.02130879    -0.38971328     0.12549174
H      0.91666356    -0.05453236    -2.16987809
H      2.90636590    -1.28842415    -0.45203928
H     -0.57389434    -2.53992646     0.30962018
H     -0.78420180    -3.12834286    -1.35497299
H      0.47226491    -3.82606781    -0.32037898
      16
Molecule      16581 -1525.95619142   CC1C2C(O)C(=N)N12
C      0.03586425     1.54052284     0.07601920
C      0.07121443     0.04614121    -0.15927751
C      0.70721006    -0.67174816    -1.28478021
C      2.03076018    -0.06736031    -1.75565545
O      2.10207382     1.06882444    -2.57318892
C      2.41461860    -0.03803245    -0.26528818
N      3.34110979     0.38949145     0.46740632
N      1.25658834    -0.80372433     0.15567758
H      0.96281521     2.04598636    -0.20428576
H     -0.79378916     1.98762493    -0.48173431
H     -0.12497810     1.74591976     1.13901460
H     -0.82659791    -0.45241100     0.20157171
H      0.22599393    -1.51953360    -1.76015041
H      2.62731506    -0.83564047    -2.25907518
H      1.51286804     1.74141592    -2.21793351
H      4.03805389     0.87797543    -0.10002407
      15
Molecule      16582 -1474.48472722   CC1C2C(O)C(=O)N12
C     -0.00002596     1.54280732     0.06616472
C      0.04099622     0.04607890    -0.13894830
C      0.67324217    -0.66900964    -1.26066099
C      1.95660744    -0.02813036    -1.76728389
O      1.83404552     1.16500414    -2.49740720
C      2.38805303    -0.00547464    -0.28049995
O      3.32611852     0.40663464     0.32821425
N      1.25538814    -0.78560960     0.17497359
H      0.81463295     2.05799425    -0.44329526
H     -0.94255313     1.93367728    -0.33061193
H      0.04056210     1.77730345     1.13448853
H     -0.83396156    -0.46674176     0.25554959
H      0.21724169    -1.53891500    -1.71809177
H      2.56543082    -0.77592805    -2.29828448
H      2.72126369     1.50320362    -2.66322802
      16
Molecule      16583 -1596.20838651   CC1C2C(O)C2C1=O
C     -0.22200990     1.62632734     0.00472300
C      0.04326507     0.12646572    -0.02355885
C      0.68155638    -0.56988026    -1.24434271
C      2.11859591    -0.25229136    -1.39717652
O      2.61139313     1.01981558    -1.09625770
C      1.74832860    -1.26353752    -0.32525184
C      1.14857210    -0.52712516     0.84338654
O      1.35974677    -0.54611314     2.02280765
H      0.67304108     2.18821233    -0.26273638
H     -1.02206023     1.89265908    -0.69410333
H     -0.54130992     1.92738319     1.00764642
H     -0.87424829    -0.41762040     0.24191876
H      0.11669625    -1.03607562    -2.04200480
H      2.59004823    -0.71759397    -2.26446343
H      3.47648301     0.91869676    -0.68465924
H      2.15237910    -2.26870379    -0.32386800
      18
Molecule      16584 -1783.04368332   CC1C2C1C(=O)C2C
C     -0.02385936     1.56659044    -0.03459999
C      0.08211277     0.05479568    -0.06817738
C      0.67460310    -0.76427581    -1.16097310
C      1.35094729    -0.73547120     0.24715951
C      2.54878184    -0.10978665    -0.39761328
O      3.67754902     0.07861411    -0.03541695
C      1.89171153    -0.07538849    -1.80733872
C      2.67713856    -0.91990630    -2.80985955
H      0.85402126     2.06125784    -0.45561429
H     -0.90173182     1.90339422    -0.59678608
H     -0.13358272     1.91632938     0.99691050
H     -0.77656064    -0.43399421     0.39003725
H      0.16249829    -1.61229105    -1.59919024
H      1.37017951    -1.47255519     1.04118326
H      1.69940782     0.91887700    -2.22317784
H      2.85856458    -1.92820186    -2.42267052
H      2.13408045    -1.01180495    -3.75583224
H      3.64800479    -0.45963526    -3.01233529
      16
Molecule      16585 -1594.03092865   CC1C2C1C(=O)C2O
C     -0.04817456     1.55676030    -0.03410906
C      0.09764775     0.04776543    -0.09632586
C      0.70331307    -0.73170972    -1.20733870
C      1.38174045    -0.71091653     0.21724014
C      2.56648330    -0.10379089    -0.44257408
O      3.73895920    -0.06623218    -0.17384024
C      1.88259041     0.02087180    -1.83771395
O      2.58965579    -0.74310031    -2.78656259
H      0.82709031     2.08317943    -0.42064937
H     -0.91909151     1.88302342    -0.61254445
H     -0.19460347     1.87845856     1.00174501
H     -0.74959773    -0.47161222     0.34867127
H      0.23581608    -1.58986561    -1.67149808
H      1.41972561    -1.46786811     0.99155339
H      1.65538486     1.02188256    -2.22478669
H      3.52782146    -0.64112350    -2.58121999
      17
Molecule      16586 -1667.53550532   CC1C2C1C(=O)N2C
C      0.12675384     1.57614827    -0.19046383
C      0.10177337     0.06458827    -0.13853725
C      0.66464224    -0.85920763    -1.18414840
C      1.32235173    -0.80485465     0.18574313
C      2.53616033    -0.22826585    -0.54535402
O      3.61597231     0.20665674    -0.24725864
N      1.89871071    -0.34646357    -1.77953416
C      2.08014485     0.46800963    -2.96030365
H      1.05433561     1.95584624    -0.62499985
H     -0.71195396     1.95968359    -0.78154755
H      0.04455979     1.99278994     0.81853203
H     -0.79856889    -0.34241231     0.32261398
H      0.13260848    -1.68595857    -1.63824099
H      1.32966291    -1.54570490     0.97222967
H      3.08015132     0.90652120    -2.90799605
H      2.01351956    -0.13820352    -3.86975078
H      1.34108989     1.27736766    -3.02745531
      17
Molecule      16587 -1656.73983242   CC1C2N1C(C)C2=O
C     -0.08707798     1.56047104     0.01247039
C      0.07676864     0.05659047    -0.06197142
C      0.59272664    -0.71019025    -1.23930695
N      1.32505613    -0.68511427     0.11911649
C      2.44280664     0.13091760    -0.49766018
C      3.77890218    -0.59389270    -0.43365693
C      1.75224204    -0.00224495    -1.87120192
O      2.11765443     0.15465548    -3.00189993
H      0.61871071     2.11169947    -0.61046079
H     -1.09498717     1.82675747    -0.32039225
H      0.02234111     1.90407256     1.04680853
H     -0.73261318    -0.47367649     0.43903634
H      0.08640396    -1.58584116    -1.63157961
H      2.52712233     1.13642311    -0.07675131
H      3.68833693    -1.61381653    -0.81783148
H      4.51878711    -0.06148678    -1.03787919
H      4.13525676    -0.64673910     0.59866753
      15
Molecule      16588 -1480.81127769   CN1C2C(O)C2C1=O
C     -0.12815405     1.26205805    -0.33515321
N     -0.04321640    -0.07259571     0.22605051
C     -1.07727788    -1.10531154     0.19340971
C     -1.02161765    -1.89966161    -1.07024932
O     -0.69848434    -1.26538320    -2.26648470
C      0.01118346    -2.16866430     0.02407876
C      0.98534584    -0.99046449     0.01588360
O      2.16516029    -0.84412902    -0.14973256
H      0.88679629     1.66352925    -0.38571161
H     -0.55873413     1.24777181    -1.34297678
H     -0.72841245     1.91258478     0.30807165
H     -1.91078181    -1.08598293     0.88413941
H     -1.77755781    -2.68382907    -1.15482943
H     -0.04464580    -1.79953931    -2.73035486
H      0.13171898    -3.12898626     0.50511149
      15
Molecule      16589 -1461.28632056   CN1C2C1C(=O)C2O
C     -0.13044097     1.52453309     0.02361837
N      0.10276244     0.08641301    -0.10540545
C      0.67102857    -0.53810618    -1.25642589
C      1.40531936    -0.52830588     0.10227986
C      2.50768523     0.23780594    -0.57776493
O      3.67416463     0.40504248    -0.34740354
C      1.73590205     0.34475865    -1.93179361
O      2.44427713    -0.32769418    -2.94544846
H      0.67437614     2.17184521    -0.34601607
H     -1.05023243     1.77167775    -0.51428741
H     -0.28623609     1.74541762     1.08291186
H      0.18456148    -1.38844823    -1.72037610
H      1.51624599    -1.29276717     0.86370059
H      1.39072013     1.33102132    -2.26522196
H      3.37575436    -0.09489832    -2.84479416
      14
Molecule      16590 -1407.59221782   OC1C2C1C(=O)C2O
O     -0.18026894     1.39570786     0.10089072
C     -0.09791280     0.00862814    -0.02726656
C     -1.33200531    -0.79041725     0.01619250
C     -0.45788126    -0.72765038    -1.30942231
C     -1.64312480    -0.10803579    -1.96314060
O     -2.00067566    -0.01638921    -3.10727970
C     -2.47971774    -0.02040513    -0.65651989
O     -3.65413818    -0.78932286    -0.77492994
H      0.53264637     1.79080919    -0.41235931
H      0.76037474    -0.44244494     0.47253194
H     -1.48175814    -1.65192384     0.65263294
H      0.21240690    -1.45118835    -1.75842569
H     -2.67366933     0.97411665    -0.24230502
H     -4.01650765    -0.61074257    -1.65157884
      19
Molecule      16591 -1763.56892695   CC1C2C(C1O)N2C
C     -0.09594251     1.56474785     0.06845537
C     -0.02253416     0.04230941     0.03368233
C      0.73483438    -0.52207382    -1.19289381
C      1.79864918    -1.12641979    -0.30256134
C      1.08216594    -0.59298339     0.96036806
O      1.84558733     0.29901131     1.73922590
N      0.95646534    -1.94767236    -1.14026838
C     -0.01345677    -2.89821019    -0.61616181
H      0.86657789     2.03135490    -0.17234045
H     -0.81800106     1.92691732    -0.67056106
H     -0.40347049     1.92481923     1.05397508
H     -1.02815829    -0.36896801     0.17684197
H      0.82955758    -0.01964342    -2.15184464
H      2.87792326    -1.18566718    -0.41801136
H      0.72785801    -1.35249874     1.66332208
H      2.26846022     0.93278306     1.15001425
H     -0.59404535    -2.55531656     0.25138679
H     -0.71794084    -3.15070172    -1.41463128
H      0.51498012    -3.81272613    -0.33038971
      19
Molecule      16592 -1766.01056629   CC1C2C(O)C(C)N12
C      0.03663174     1.71809973    -0.38014380
C      0.04465198     0.20289644    -0.41309511
C      0.57271536    -0.67309122    -1.48017339
C      1.89983198    -0.20938495    -2.06121912
O      1.83681123     1.01119301    -2.77418217
C      2.46342957    -0.25061312    -0.60379264
C      3.15339574     0.94346725     0.03426423
N      1.13879143    -0.72316505    -0.05087755
H      0.77545574     2.16020168    -1.04412997
H     -0.94948346     2.06513131    -0.70828007
H      0.18975179     2.08483034     0.64064681
H     -0.86666492    -0.20854900     0.02180620
H     -0.00487119    -1.49627295    -1.88953934
H      2.35924243    -0.98786751    -2.68270095
H      2.69973511     1.17295053    -3.16863671
H      3.12851964    -1.11617654    -0.51385563
H      2.65175993     1.89030550    -0.16254222
H      3.20551886     0.80150304     1.11894056
H      4.18140084     1.02337591    -0.33755231
      20
Molecule      16593 -1892.67021507   CC1C2C(O)C2C1C
C     -0.43662298     1.55905778     0.28884039
C     -0.06925381     0.08438956     0.15049897
C      0.36891666    -0.45956054    -1.21898442
C      1.71062726     0.01050153    -1.65490314
O      2.12431377     1.34050235    -1.47021972
C      1.67047186    -1.03746940    -0.58470966
C      1.25163254    -0.49565649     0.79177410
C      2.20970936     0.40575080     1.56649011
H      0.36240852     2.21054488    -0.06577841
H     -1.33555564     1.78123389    -0.29780203
H     -0.65810556     1.80868467     1.33298232
H     -0.91037214    -0.51775996     0.50963286
H     -0.30786741    -0.92691810    -1.92623335
H      1.99736517    -0.39528104    -2.62727114
H      3.08329385     1.33786493    -1.38130065
H      2.12856177    -2.00882254    -0.74101183
H      0.97880068    -1.33998290     1.43312450
H      2.47711671     1.29734934     0.99729801
H      1.76242409     0.72870485     2.51331785
H      3.13239830    -0.13464967     1.80890348
      18
Molecule      16594 -1710.69497909   CC1C2C(O)C2C1O
C     -0.17956736     1.60229548    -0.04440320
C      0.05227298     0.09422058    -0.04412179
C      0.69631286    -0.57497352    -1.26494751
C      2.15406467    -0.24391165    -1.40329026
O      2.73524341     0.99899496    -1.13657694
C      1.77550678    -1.24030332    -0.35363217
C      1.18038518    -0.53567127     0.85690335
O      2.11699470     0.33632360     1.49216673
H      0.72479431     2.14766244    -0.31580744
H     -0.95727586     1.86393744    -0.76995032
H     -0.52536683     1.94947592     0.93753337
H     -0.88574252    -0.41544230     0.20078646
H      0.13990343    -1.03015352    -2.07672210
H      2.60312372    -0.69965893    -2.28387110
H      2.82658344     1.06246879    -0.17516989
H      2.15379961    -2.25552137    -0.34436235
H      0.76592024    -1.23159115     1.59525969
H      1.64560585     0.87026903     2.14061717
      22
Molecule      16595 -2079.37247987   CC1C2C1C(C)C2C
C     -0.11361107     1.40782037     0.18998957
C      0.11241141    -0.05235207     0.52448118
C      1.32717508    -0.86396234     0.15917967
C      0.99079869    -0.57948869     1.62825549
C      2.28984278     0.22985820     1.79208896
C      3.23925900    -0.32623299     2.84882271
C      2.63600935    -0.06295373     0.28071187
C      3.89282478    -0.87915069    -0.00487610
H      0.79545576     2.00705005     0.28224616
H     -0.47658908     1.51844691    -0.83792065
H     -0.86473862     1.84646760     0.85631075
H     -0.79649185    -0.64606432     0.43136171
H      1.24068713    -1.79618224    -0.39002612
H      0.60605793    -1.25945611     2.38175393
H      2.12808973     1.29456540     2.00115995
H      3.39276155    -1.40389264     2.73690806
H      4.21892643     0.16117654     2.80928111
H      2.82620291    -0.15791580     3.84974948
H      2.66443997     0.84095843    -0.34025526
H      3.89679788    -1.83026319     0.53623693
H      3.95378416    -1.11196113    -1.07393467
H      4.80130200    -0.33149051     0.26645303
      20
Molecule      16596 -1893.46275953   CC1C2C1C(O)C2C
C     -0.03804439     1.53003535    -0.00964456
C      0.11425821     0.02293600    -0.05737890
C      0.71407449    -0.76850980    -1.18709747
C      1.39097747    -0.73963071     0.19267038
C      2.61602736    -0.02802337    -0.40173169
O      3.83287315    -0.73070989    -0.27812217
C      1.92733924    -0.05985005    -1.82034838
C      2.65982969    -0.88730815    -2.87057094
H      0.80838848     2.05605582    -0.45775763
H     -0.94005216     1.84375231    -0.54647559
H     -0.12955323     1.87723378     1.02528023
H     -0.73952492    -0.49494210     0.37821228
H      0.17081959    -1.57884296    -1.66270745
H      1.45862814    -1.51020927     0.95403247
H      2.83035164     0.97021118    -0.00745013
H      3.67202339    -1.65202232    -0.50783251
H      1.71173440     0.93069391    -2.23819085
H      2.83172391    -1.91771869    -2.53815294
H      2.06703817    -0.94380874    -3.78957951
H      3.63126010    -0.44881203    -3.11516585
      18
Molecule      16597 -1708.84759121   CC1C2C1C(O)C2O
C     -0.02130529     1.52968310     0.00939225
C      0.11242607     0.02018149     0.07362976
C      1.37339317    -0.76457802    -0.17161013
C      0.70356475    -0.76718499     1.21258377
C      1.91825431    -0.04638746     1.82448510
O      2.64146671    -0.78916939     2.76992202
C      2.60155633    -0.05655709     0.39372175
O      3.70802421    -0.94511814     0.35947919
H      0.84614773     2.05271761     0.41985256
H     -0.14344346     1.86222544    -1.02716185
H     -0.90016462     1.86348172     0.57149569
H     -0.75032602    -0.49079541    -0.35133833
H      1.43784529    -1.54994267    -0.91557304
H      0.16237130    -1.56034889     1.71572457
H      1.72279610     0.93131611     2.27591589
H      3.08323478    -1.48960937     2.26802587
H      2.87395547     0.91144773    -0.04755719
H      4.46195073    -0.48597811     0.74601387
      17
Molecule      16598 -1578.31558151   CN1C2C1C(O)C2O
C     -0.11725711     1.49424791    -0.04439914
N      0.12569990     0.06260923     0.07674836
C      1.41098369    -0.55534570    -0.13182505
C      0.74201605    -0.55843302     1.22569445
C      1.88649176     0.29229567     1.82918099
O      2.65182229    -0.35735817     2.80750182
C      2.58039424     0.28575896     0.40544447
O      3.75370234    -0.51021218     0.40556565
H      0.68126854     2.14964974     0.33036235
H     -0.27861922     1.72957829    -1.10081657
H     -1.03517800     1.73687363     0.49927555
H      1.51835804    -1.33926203    -0.87459424
H      0.21737659    -1.35162153     1.74925273
H      1.59645860     1.26406117     2.23953848
H      3.18102685    -1.01485988     2.33238936
H      2.76546831     1.25308427    -0.07837459
H      4.47864655     0.03110776     0.73679182
      16
Molecule      16599 -1522.92532068   OC1C2C1C(O)C2O
O     -0.17458357     1.38437069     0.00435487
C     -0.09814562    -0.01594018     0.05127278
C     -0.43694222    -0.80825336     1.27871012
C     -1.35552999    -0.81208364     0.03035754
C     -2.45379394    -0.09401930     0.81063890
O     -3.55326096    -0.97495890     0.98718175
C     -1.52344831    -0.07513077     2.09020118
O     -2.06174634    -0.79766140     3.16339633
H      0.56889639     1.73938756     0.50307356
H      0.70451131    -0.44064631    -0.55272150
H      0.20717293    -1.58379488     1.67753013
H     -1.55005594    -1.58500063    -0.70361547
H     -2.78155878     0.87370677     0.41661997
H     -4.25076477    -0.48396087     1.43473398
H     -1.24029750     0.91100821     2.46817392
H     -2.63432793    -1.46867993     2.76270491
      14
Molecule      16600 -1428.73928693   N=C1N2CC2CC1=O
N     -0.07460437     1.22446118    -0.36984373
C     -0.02354549     0.00137788    -0.05147066
N     -1.15813196    -0.80617176     0.20099880
C     -1.38974705    -1.84626554    -0.83030811
C     -0.67856160    -2.20218429     0.41871396
C      0.83928848    -2.25945158     0.41763155
C      1.25596507    -0.82236174     0.10841098
O      2.36612262    -0.37850532    -0.01628567
H      0.88912046     1.56176716    -0.47319035
H     -2.43228514    -2.11595275    -0.96378001
H     -0.81493996    -1.77760151    -1.75157024
H     -1.21337748    -2.74147582     1.19350009
H      1.23943807    -2.54782068     1.39514273
H      1.26344838    -2.94721203    -0.32023779
      14
Molecule      16601 -1436.28508829   N=C1NC2CC2C1=O
N     -0.06598884     1.27601548     0.18199820
C      0.01426094     0.01890842     0.01069805
N      1.11720099    -0.80966877    -0.15465056
C      0.78058361    -2.21189292    -0.06742974
C      0.14514493    -2.67833716     1.20695060
C     -0.72214237    -2.29667374     0.00091699
C     -1.22287508    -0.88676635    -0.05120957
O     -2.35907773    -0.51559429    -0.16493492
H      0.85782252     1.71441361     0.21176698
H      2.00659161    -0.50444963     0.21446713
H      1.36119581    -2.88525231    -0.68729304
H      0.16843153    -3.73653747     1.44287988
H      0.16446735    -2.01485503     2.06512019
H     -1.29632211    -3.07041766    -0.49003843
      13
Molecule      16602 -1369.57769419   N=C1OC2CC2C1=O
N     -0.04406791     1.26218536    -0.35962007
C      0.01101239     0.05390281    -0.00895444
O      1.14254061    -0.63034099     0.34445993
C      0.82035927    -1.95662660     0.74469842
C      0.03388513    -2.06961220     1.99970168
C     -0.66511829    -2.17057366     0.63293129
C     -1.19113538    -0.89009295     0.07597842
O     -2.30311287    -0.63596846    -0.29768769
H      0.88310090     1.69272294    -0.34273423
H      1.56855589    -2.67634044     0.43980895
H      0.08816381    -2.99572937     2.56022648
H     -0.10980130    -1.17532407     2.59678895
H     -1.12943286    -3.10285007     0.34247573
      14
Molecule      16603 -1493.40225518   O=C1CC2CC2C1=O
O      0.01435609     0.00372024    -0.21495599
C     -0.04712322     1.17989521     0.01205188
C     -1.30065246     2.02130006     0.24841418
C     -0.80056379     3.36501422     0.76391078
C      0.03388120     3.32679502     1.99743938
C      0.72291548     3.42597962     0.63391922
C      1.19190542     2.13684038     0.06836171
O      2.28407126     1.84584572    -0.34381154
H     -1.80946797     2.13428934    -0.71724730
H     -1.99596870     1.51321188     0.92327595
H     -1.38311618     4.25348039     0.55260146
H      0.09681741     4.21883175     2.60970686
H      0.11200186     2.39820438     2.55557035
H      1.26186853     4.33294595     0.39350439
      13
Molecule      16604 -1370.05962146   O=C1CC2CN2C1=O
O     -0.00479530    -0.00208079    -0.00553829
C     -0.04456659     1.19429555     0.01328606
C     -1.27091034     2.10065341     0.09222927
C     -0.69587044     3.50694168     0.05983893
C      0.15386883     3.97965542     1.17592676
N      0.78593746     3.47266221    -0.06959810
C      1.21267489     2.12168946     0.00445416
O      2.34662423     1.74436322     0.06986738
H     -1.91902564     1.90513629    -0.76765689
H     -1.85324337     1.87803264     0.99183802
H     -1.17756225     4.24387591    -0.57463176
H      0.29851401     5.04146336     1.34587945
H      0.23379120     3.36037719     2.06695874
      13
Molecule      16605 -1366.53866583   O=C1CC2NC2C1=O
O      0.01742197     0.00181415    -0.15125262
C     -0.04418646     1.18281124     0.04235644
C     -1.30061013     2.03187409     0.25146166
C     -0.78037364     3.37838695     0.72501014
N      0.05464412     3.23834488     1.91598011
C      0.70930613     3.44934908     0.58708473
C      1.19552682     2.14189788     0.05124369
O      2.28425232     1.85815785    -0.36755149
H     -1.82105632     2.11893258    -0.71054166
H     -1.98165539     1.55779335     0.96272959
H     -1.37922242     4.27280433     0.59143034
H      0.09968151     4.11434540     2.43145532
H      1.24995746     4.36635304     0.38865024
      12
Molecule      16606 -1302.50948214   O=C1CC2OC2C1=O
O      0.01049896     0.00706562    -0.18861698
C     -0.04572479     1.18430127     0.02529763
C     -1.30057177     2.03616380     0.23699758
C     -0.76432693     3.37318512     0.70752893
O      0.06420986     3.23749668     1.85676106
C      0.71040285     3.44917805     0.58286637
C      1.19911735     2.13442330     0.05022868
O      2.29579262     1.84525088    -0.34028760
H     -1.83981721     2.12288746    -0.71432489
H     -1.97538849     1.57440413     0.96290183
H     -1.37085449     4.27339553     0.66599217
H      1.27261157     4.36889339     0.46386862
      13
Molecule      16607 -1362.34439254   O=C1CN2CC2C1=O
O      0.01615842     0.01296145    -0.31957637
C     -0.04618364     1.17221987    -0.01936153
C     -1.28843379     2.02114514     0.23162403
N     -0.85261385     3.35954737     0.68555188
C     -0.10558736     3.30212610     1.92691508
C      0.63825290     3.41474157     0.62728910
C      1.17839181     2.13494896     0.10175513
O      2.30017516     1.86679498    -0.23732331
H     -1.83297222     2.12824153    -0.71442503
H     -1.96646363     1.55894548     0.95436609
H     -0.15956612     4.18642237     2.55424736
H     -0.06024930     2.35859313     2.47010271
H      1.10066411     4.35290239     0.34249104
      13
Molecule      16608 -1385.75237826   O=C1NC2CC2C1=O
O     -0.02075377    -0.02889654     0.15681576
C     -0.02045553     1.17042387     0.03307451
N     -1.10970731     2.00473207    -0.05492201
C     -0.79118224     3.40838072    -0.01909477
C     -0.13331307     3.90682903     1.23064880
C      0.71433143     3.50832894     0.01395985
C      1.22499911     2.10543728    -0.04039836
O      2.35628725     1.72356126    -0.16105086
H     -2.02599009     1.65976189     0.19002056
H     -1.38955567     4.05871094    -0.64606220
H     -0.15774853     4.96954676     1.44514422
H     -0.13490320     3.26038317     2.10164075
H      1.26103843     4.28353991    -0.50565092
      12
Molecule      16609 -1316.66044818   O=C1OC2CC2C1=O
O     -0.04203755     0.00679635     0.12508723
C     -0.01152400     1.19528591     0.06066035
O     -1.12537322     1.98398421     0.04228940
C     -0.77686280     3.36108435    -0.00381197
C     -0.13774240     3.89271669     1.22455839
C      0.72459083     3.51220307     0.00535463
C      1.23918262     2.12059621    -0.02296019
O      2.36037267     1.71501860    -0.15026723
H     -1.44085115     3.93746027    -0.63405100
H     -0.20357817     4.95610930     1.42317431
H     -0.11364436     3.25791583     2.10384810
H      1.25856782     4.28933286    -0.52398406
      20
Molecule      16610 -1973.76577378   CC1=C(C)C2CC2C1
C      0.07893195     1.50567015     0.13189956
C      0.00932693     0.01505967     0.01053676
C     -0.04407508    -0.73307246    -1.10429760
C     -0.08082784    -0.28215841    -2.53202527
C     -0.01878591    -2.19443065    -0.77626842
C      1.24876072    -2.68415562    -0.10154797
C      0.06269966    -2.27888073     0.73496599
C      0.00862876    -0.84886585     1.26263386
H      1.00729948     1.82281427     0.62522829
H      0.03082699     2.00854089    -0.83705297
H     -0.74418241     1.88898720     0.74974122
H     -0.10852192     0.80573536    -2.62939950
H      0.79428682    -0.64884312    -3.08403475
H     -0.96224110    -0.68623104    -3.04675687
H     -0.59895519    -2.89137849    -1.37314962
H      1.47191401    -3.74518711    -0.15411432
H      2.11922536    -2.03552322    -0.13113804
H     -0.46150889    -3.05705610     1.27699061
H      0.85313620    -0.61091203     1.92440180
H     -0.89983326    -0.67384666     1.85747484
      19
Molecule      16611 -1848.21869930   CC1=C(C)C2NC2C1
C      0.07272699     1.50345795     0.13162041
C     -0.00403490     0.01435763     0.00545860
C     -0.05832357    -0.72685556    -1.11366839
C     -0.08478285    -0.27903641    -2.54143220
C     -0.02967993    -2.18331580    -0.76694695
N      1.24123708    -2.58586535    -0.09093464
C      0.03748361    -2.27404715     0.71227905
C      0.01554656    -0.85353589     1.25664735
H      1.01745625     1.81126304     0.59854977
H     -0.00075936     2.01056881    -0.83343958
H     -0.73009349     1.88607176     0.77568366
H     -0.14909282     0.80728538    -2.63896860
H      0.81611550    -0.61159060    -3.07321176
H     -0.94031024    -0.71294643    -3.07517801
H     -0.54043516    -2.91504259    -1.38593872
H      1.32556560    -3.60057776    -0.14383018
H     -0.44079259    -3.07645077     1.26354119
H      0.89114152    -0.64291511     1.88375162
H     -0.87201556    -0.67544418     1.88033180
      18
Molecule      16612 -1786.17872063   CC1=C(C)C2OC2C1
C      0.07212102     1.50726015     0.13260765
C     -0.00378116     0.01847734     0.00435546
C     -0.05335270    -0.72168876    -1.11668981
C     -0.09126920    -0.27697894    -2.54531910
C     -0.01595636    -2.17695629    -0.76027027
O      1.20080576    -2.57457844    -0.07981970
C      0.04499003    -2.27112224     0.70441730
C      0.01577039    -0.85311433     1.25315515
H      1.01616510     1.81345628     0.60182524
H      0.00092941     2.01479757    -0.83223074
H     -0.73166909     1.88863844     0.77569183
H     -0.17227297     0.80808093    -2.64285069
H      0.81119549    -0.59643892    -3.08200691
H     -0.94311295    -0.72344249    -3.07401851
H     -0.44701043    -2.93835175    -1.40522992
H     -0.36646495    -3.10157263     1.27194626
H      0.88661611    -0.64432595     1.88745031
H     -0.87506947    -0.68643881     1.87450063
      16
Molecule      16613 -1674.62385228   CC1=CC2CC2C1=O
C      0.02675419     1.49821635     0.03734661
C     -0.02694551     0.00779624    -0.03498188
C     -0.06911587    -0.79958696    -1.10743564
C     -0.03514797    -2.24884728    -0.73980560
C      1.24161223    -2.69013269    -0.05785942
C      0.02762742    -2.27642232     0.76365428
C     -0.01776700    -0.83153520     1.20681099
O     -0.05900920    -0.42005088     2.34433901
H      0.95222300     1.83194718     0.52048229
H     -0.03203026     1.95511561    -0.95373608
H     -0.79430088     1.88171534     0.65229430
H     -0.06917508    -0.46624601    -2.14012594
H     -0.61037625    -2.97042983    -1.30754133
H      1.48280006    -3.74843093    -0.05469632
H      2.09749440    -2.02487524    -0.09845801
H     -0.46542799    -3.02474686     1.36998918
      15
Molecule      16614 -1554.00649219   CC1=CC2CN2C1=O
C      0.00451712     1.50730839     0.00750760
C     -0.05625328     0.01684752     0.02012350
C     -1.10103217    -0.81596174    -0.10240599
C     -0.63943980    -2.22916134    -0.07593515
C      0.26995798    -2.69494634    -1.16952551
N      0.81260450    -2.20417171     0.11336523
C      1.19021201    -0.80706342     0.07184667
O      2.32760393    -0.41380295     0.05645928
H      0.68664369     1.85416952    -0.77606493
H     -0.97902968     1.95440854    -0.15478071
H      0.40828544     1.88432516     0.95368000
H     -2.14315017    -0.53345371    -0.19333820
H     -1.19438546    -2.96480225     0.49972406
H      0.40390167    -3.75835923    -1.34675795
H      0.37894883    -2.05595396    -2.04226448
      15
Molecule      16615 -1545.22700721   CC1=CC2NC2C1=O
C      0.04121481     1.49971375     0.03391553
C     -0.02922005     0.01081506    -0.03827843
C     -0.10658208    -0.79285159    -1.11116102
C     -0.06282891    -2.23949073    -0.72558902
N      1.23257824    -2.59026250    -0.07939433
C      0.02738306    -2.27576853     0.74775002
C      0.01153501    -0.82730194     1.20462352
O     -0.00108325    -0.42354551     2.34349085
H      0.99666121     1.81928227     0.46535218
H     -0.06555938     1.95904197    -0.95179725
H     -0.74028415     1.88953576     0.69454462
H     -0.13355907    -0.46184853    -2.14343281
H     -0.59065311    -2.99248201    -1.29919987
H      1.33851891    -3.60592039    -0.08326215
H     -0.41178199    -3.04530276     1.37040456
      14
Molecule      16616 -1480.06265889   CC1=CC2OC2C1=O
C      0.03877435     1.50438299     0.03375126
C     -0.02685586     0.01613082    -0.04176960
C     -0.10962778    -0.78658726    -1.11471534
C     -0.04857738    -2.23414655    -0.71964993
O      1.19452958    -2.58036970    -0.07404285
C      0.04568783    -2.28068559     0.74030150
C      0.02177705    -0.82608738     1.20186824
O      0.00605438    -0.42702534     2.34056559
H      0.99873018     1.82595601     0.45386755
H     -0.08185046     1.96542113    -0.94935772
H     -0.73530043     1.88932074     0.70579332
H     -0.15677024    -0.45928671    -2.14700149
H     -0.50446243    -3.01740558    -1.31585758
H     -0.32657656    -3.07743326     1.37565530
      14
Molecule      16617 -1444.87067285   NC1=NC2CC2C1=O
N      0.00914035     1.30570379    -0.15567038
C     -0.06265025    -0.04117250    -0.03440522
N     -1.12170679    -0.76934377    -0.00853516
C     -0.70297691    -2.16156827     0.03535218
C     -0.05391132    -2.67298050    -1.20730394
C      0.80836957    -2.24967767    -0.00140189
C      1.24203047    -0.82656416     0.01857000
O      2.34178136    -0.33515817     0.10852901
H      0.90065497     1.72318976     0.06112086
H     -0.82076386     1.85483992    -0.00505811
H     -1.30141393    -2.81788894     0.65565441
H     -0.05952204    -3.73870691    -1.41259022
H     -0.07128156    -2.03446112    -2.08458361
H      1.40412167    -3.00036949     0.49932361
      18
Molecule      16618 -1784.00565534   CC1=CC2CC2C1O
C      0.00084891     1.49655338     0.04487469
C     -0.04176675     0.00489418    -0.02164284
C     -0.08209715    -0.78267789    -1.10079449
C     -0.01654538    -2.23396119    -0.74608530
C      1.28037305    -2.65632570    -0.08377601
C      0.08517000    -2.26753418     0.76085075
C     -0.00625558    -0.82705957     1.26279617
O      1.01997608    -0.43424804     2.16906100
H      0.86398648     1.82982434     0.63196887
H      0.05505010     1.94903411    -0.94885206
H     -0.88724079     1.89366534     0.55435901
H     -0.10824327    -0.43274263    -2.12779867
H     -0.59023766    -2.96517931    -1.30413330
H      1.54261833    -3.70934427    -0.09070749
H      2.12697271    -1.98157424    -0.17359951
H     -0.38884401    -3.04975032     1.34068837
H     -0.93209769    -0.68012978     1.83518198
H      1.85873552    -0.71476455     1.78560176
      17
Molecule      16619 -1660.18736944   CC1=CC2NC2C1O
C     -0.04743770     1.50818249     0.05338970
C     -0.08129257     0.01749456    -0.02072896
C     -0.07527434    -0.76289769    -1.10608003
C     -0.00137459    -2.20669107    -0.73027904
N      1.25653641    -2.53978089     0.01524516
C     -0.00140077    -2.25739390     0.74669536
C     -0.01205048    -0.81599564     1.26485573
O      1.13518607    -0.50671186     2.04136024
H      0.81818121     1.83451397     0.64060375
H      0.00514902     1.96706420    -0.93731215
H     -0.93604118     1.89803055     0.56711356
H     -0.06854282    -0.41511034    -2.13310597
H     -0.45282995    -2.97981954    -1.34224301
H      1.39891496    -3.54845388    -0.00336845
H     -0.47097399    -3.05151427     1.31543235
H     -0.87321421    -0.62563974     1.91714735
H      1.87291561    -0.89400969     1.54782593
      16
Molecule      16620 -1596.64701563   CC1=CC2OC2C1O
C     -0.04981862     1.50985323     0.04893877
C     -0.08041987     0.01941114    -0.02153788
C     -0.06917698    -0.76568474    -1.10448989
C      0.01553470    -2.20458955    -0.71152844
O      1.22822149    -2.52730578     0.03277582
C      0.01734396    -2.25400472     0.75117966
C     -0.01329830    -0.81195850     1.26616376
O      1.12470891    -0.49258125     2.05193994
H      0.81144761     1.83876210     0.64113805
H      0.00777596     1.96586812    -0.94257648
H     -0.94211523     1.89819707     0.55683665
H     -0.06935447    -0.42732248    -2.13412435
H     -0.35372432    -3.00830796    -1.34002977
H     -0.37798440    -3.07428474     1.34294314
H     -0.88289096    -0.63186992     1.90969243
H      1.87843247    -0.84781249     1.56098924
      20
Molecule      16621 -1970.09296086   CC1C2CC2C=C1C
C     -0.18157956     1.55518134     0.01224575
C      0.02450819     0.03276080    -0.00466567
C      0.81698731    -0.48588651    -1.20877513
C      2.26589462    -0.09182256    -1.36029309
C      1.90681094    -1.40434141    -0.68921360
C      1.78526243    -1.33574861     0.79499478
C      0.79708143    -0.52492050     1.19072178
C      0.43209502    -0.17383243     2.59907483
H      0.77625069     2.08508981     0.02206598
H     -0.73463170     1.87940712    -0.87505269
H     -0.75134868     1.87198625     0.89188353
H     -0.97571225    -0.42917084    -0.01455839
H      0.27232903    -0.72824298    -2.11416998
H      2.67612419    -0.13261266    -2.36449278
H      2.67770361     0.69411972    -0.73569088
H      2.16846846    -2.33700231    -1.17718116
H      2.45700263    -1.86259123     1.46515070
H      1.04795215    -0.72017762     3.31881223
H      0.55694618     0.89821082     2.79737265
H     -0.62100853    -0.40593162     2.80702938
      19
Molecule      16622 -1844.93870731   CC1C2NC2C=C1C
C     -0.10684761     1.54849591    -0.01220279
C      0.01921963     0.01787946     0.00077857
C      0.79916751    -0.53879715    -1.19186018
N      2.19874708    -0.06282333    -1.26975721
C      1.89152219    -1.39956869    -0.67272186
C      1.78473103    -1.34802513     0.81229126
C      0.78568290    -0.54637698     1.19944974
C      0.41513102    -0.18983092     2.60404565
H      0.88527971     2.00436990    -0.06244958
H     -0.68121816     1.88138488    -0.88303432
H     -0.61946114     1.91722147     0.88174719
H     -0.99498608    -0.41084692    -0.00454706
H      0.27602398    -0.76087431    -2.11625879
H      2.52299176    -0.20275240    -2.22593075
H      2.24010036    -2.28831865    -1.18809812
H      2.46389008    -1.86677238     1.47955590
H      1.01857370    -0.74300631     3.32883026
H      0.55652082     0.88071923     2.79764661
H     -0.64299390    -0.40468640     2.80346754
      18
Molecule      16623 -1783.03678072   CC1C2OC2C=C1C
C     -0.09102129     1.54478981    -0.01697191
C      0.01871572     0.01252481     0.00284302
C      0.80303726    -0.54334889    -1.18613429
O      2.15522138    -0.08582483    -1.26263855
C      1.89094060    -1.38444956    -0.66788359
C      1.78857879    -1.34485790     0.81816091
C      0.78113027    -0.55160409     1.20436677
C      0.40704722    -0.19573847     2.60782068
H      0.90677014     1.98891541    -0.06584505
H     -0.65850775     1.88125348    -0.89041711
H     -0.59965521     1.92265512     0.87490443
H     -0.99653744    -0.41202585    -0.01039586
H      0.31237081    -0.70985316    -2.14215817
H      2.31801613    -2.22570781    -1.20494912
H      2.46876976    -1.86582337     1.48175670
H      1.01136799    -0.74646721     3.33347249
H      0.54522389     0.87550510     2.79972683
H     -0.65059208    -0.41344185     2.80494181
      18
Molecule      16624 -1801.67443946   CC1C2CC2CC1=O
C      0.11974288     1.63111361     0.00868175
C      0.10318211     0.10252096    -0.01713252
C      0.76643784    -0.58405364    -1.19963444
C      2.27428374    -0.56210779    -1.26341825
C      1.57254008    -1.77392774    -0.70265627
C      1.45183276    -1.84710088     0.80675619
C      0.78889587    -0.52332080     1.21377655
O      0.80410091    -0.04017083     2.31630812
H      1.13574393     2.01364901    -0.12972002
H     -0.50829300     2.04581653    -0.78504989
H     -0.24741830     1.99158287     0.97315809
H     -0.94375902    -0.23718094     0.03539029
H      0.21798060    -0.64641169    -2.13267447
H      2.73462881    -0.65396350    -2.24069975
H      2.82140005     0.08261228    -0.57996139
H      1.59878005    -2.69648441    -1.27027540
H      0.79078760    -2.66776480     1.11590227
H      2.39641803    -1.97631492     1.34346181
      17
Molecule      16625 -1694.23603323   CC1C2CC2NC1=O
C     -0.19070327     1.56555358     0.02513491
C      0.03642105     0.05453469    -0.04860549
C      0.84024544    -0.47212942    -1.22929315
C      2.31025530    -0.11932646    -1.34655972
C      1.88893496    -1.40818418    -0.68082659
N      1.73779955    -1.37611127     0.74566820
C      0.80713772    -0.46266103     1.18595633
O      0.64177459    -0.11679553     2.33455109
H      0.75329226     2.11195873    -0.06552604
H     -0.85500147     1.90273169    -0.77574931
H     -0.63799909     1.82235836     0.98876212
H     -0.94115266    -0.44573887    -0.03649804
H      0.31387279    -0.72826363    -2.14063279
H      2.74700589    -0.17829228    -2.33784216
H      2.72343371     0.65994792    -0.71394547
H      2.10522580    -2.37279851    -1.12512977
H      2.46873995    -1.66955286     1.37620721
      17
Molecule      16626 -1676.91300683   CC1C2CC2OC1=N
C      0.09925311     1.60394201     0.00447965
C      0.08151999     0.07384696     0.00219938
C      0.79172534    -0.62534997    -1.14659554
C      2.30801356    -0.53669488    -1.20444655
C      1.63846777    -1.68981017    -0.51582500
O      1.53538535    -1.59418087     0.89376351
C      0.74617763    -0.52690735     1.23936625
N      0.59304168    -0.10717228     2.41920281
H      1.12180094     1.98533090    -0.07277306
H     -0.47661837     1.99985786    -0.83724422
H     -0.33084819     1.97710547     0.93663696
H     -0.96414917    -0.26141801     0.01193355
H      0.24825879    -0.80966544    -2.06504062
H      2.77673678    -0.72474261    -2.16407002
H      2.82125959     0.18917402    -0.58152340
H      1.72244083    -2.71376117    -0.85598574
H      1.14069951    -0.66404508     3.07681001
      16
Molecule      16627 -1626.60871024   CC1C2CC2OC1=O
C     -0.39003854     1.49046263     0.03070286
C      0.03669387     0.02412853    -0.08105070
C      0.90370045    -0.37327743    -1.25982880
C      2.31714043     0.18075312    -1.32718515
C      2.05450105    -1.14267926    -0.67480346
O      1.96005767    -1.12659644     0.73806441
C      0.86037705    -0.41988625     1.14012982
O      0.63069193    -0.20053791     2.29262791
H      0.47307429     2.15968505    -0.03345590
H     -1.08412338     1.75436660    -0.77185489
H     -0.88106876     1.66054410     0.99214825
H     -0.86521310    -0.60231857    -0.07651391
H      0.42933379    -0.69239765    -2.17949282
H      2.80026919     0.17649696    -2.29788629
H      2.59674608     1.00902659    -0.68375666
H      2.44069087    -2.07984284    -1.05330273
      17
Molecule      16628 -1672.90824140   CC1C2CN2CC1=O
C      0.15919076     1.63101114     0.01477553
C      0.10694161     0.10305577    -0.01247080
C      0.79902997    -0.60039508    -1.16335347
C      2.28376794    -0.61828720    -1.17178888
N      1.55145473    -1.79827514    -0.69065686
C      1.44497891    -1.83428741     0.77151573
C      0.75028083    -0.54323621     1.22743247
O      0.70756211    -0.10963046     2.34841409
H      1.18816563     1.99108814    -0.07829378
H     -0.42576668     2.06178897    -0.80261567
H     -0.24191532     1.99627887     0.96411918
H     -0.94741978    -0.21348991     0.00683724
H      0.25812197    -0.73045580    -2.09595638
H      2.82202672    -0.76339434    -2.10345191
H      2.81062716    -0.00514834    -0.44072062
H      0.82863881    -2.69177393     1.07101456
H      2.42043308    -1.94739029     1.25356872
      17
Molecule      16629 -1678.54139390   CC1C2NC2CC1=O
C      0.18146357     1.62057747    -0.02750611
C      0.08727611     0.09498112    -0.01369554
C      0.71679138    -0.62926028    -1.18687741
N      2.19113908    -0.53461829    -1.17901003
C      1.53996101    -1.77313041    -0.70307142
C      1.48408759    -1.83882115     0.80563231
C      0.78989294    -0.52811498     1.21342549
O      0.78319029    -0.05683876     2.31967276
H      1.21271865     1.92907103    -0.21932565
H     -0.46021812     2.05144185    -0.80188685
H     -0.12332852     2.01983698     0.94320260
H     -0.96919354    -0.20687196     0.06010661
H      0.19797127    -0.67232142    -2.13913149
H      2.55122084    -0.67273311    -2.11948303
H      1.64220160    -2.68084958    -1.28797654
H      0.87416117    -2.68362722     1.15078821
H      2.46189402    -1.91291712     1.28817631
      16
Molecule      16630 -1616.19707313   CC1C2OC2CC1=O
C      0.20461300     1.61150402    -0.03639753
C      0.07235213     0.08725475    -0.01043231
C      0.69617120    -0.64732804    -1.17746119
O      2.12832428    -0.55895319    -1.18894756
C      1.52719240    -1.76691396    -0.70114801
C      1.49480142    -1.83217879     0.80623531
C      0.76739928    -0.54078100     1.21888732
O      0.73704006    -0.08288577     2.32972868
H      1.24475461     1.89538454    -0.21840654
H     -0.41667794     2.05008991    -0.82249280
H     -0.10229707     2.02508874     0.92731614
H     -0.99141639    -0.18837528     0.05667402
H      0.22123140    -0.64788376    -2.15531951
H      1.70927449    -2.65518055    -1.29957190
H      0.92506195    -2.70008280     1.16239614
H      2.48503768    -1.87527981     1.26765550
      17
Molecule      16631 -1674.04152350   CC1N2CC2CC1=O
C      0.08935784     1.62986890     0.01102283
C      0.09820749     0.10616359     0.00511753
N      0.71288565    -0.50212063    -1.18610086
C      2.17532302    -0.36103198    -1.24141361
C      1.58198093    -1.62302124    -0.73341950
C      1.51651494    -1.78096006     0.77056225
C      0.78296151    -0.51619289     1.23771150
O      0.73699480    -0.08817301     2.36075778
H      1.10207450     2.03413223    -0.07810835
H     -0.50863378     2.01577394    -0.81800376
H     -0.33280165     1.98498303     0.95447218
H     -0.94330136    -0.24964775     0.03372434
H      2.58913845    -0.31159078    -2.24390430
H      2.67028871     0.28937935    -0.52054090
H      1.56936001    -2.51001421    -1.35897687
H      0.92220255    -2.65559628     1.06292687
H      2.48723667    -1.86744935     1.26554691
      17
Molecule      16632 -1692.28761633   CN1C2CC2CC1=O
C     -0.06937795     1.40857776    -0.05464585
N     -0.02719467    -0.02989320     0.07920029
C     -1.20227560    -0.84999790     0.04703800
C     -1.44818714    -1.63387448    -1.22103781
C     -0.73038749    -2.27851982    -0.05186227
C      0.78603017    -2.23798181    -0.01314910
C      1.14687638    -0.74288825    -0.00902139
O      2.25789822    -0.26338112    -0.09273763
H      0.96163754     1.76667906    -0.05701697
H     -0.55880227     1.70875675    -0.98986889
H     -0.61044838     1.86675648     0.78135506
H     -2.02254310    -0.53945381     0.68568423
H     -2.45922843    -1.97217005    -1.42202292
H     -0.87541385    -1.35875360    -2.10159482
H     -1.24853555    -3.05754189     0.49297964
H      1.18696914    -2.70349663     0.89308125
H      1.27308611    -2.72052392    -0.86535899
      16
Molecule      16633 -1576.90243019   CN1C2CC2NC1=O
C     -0.07092341     1.37601193     0.05679260
N     -0.02662017    -0.05449804     0.24398367
C     -1.17147930    -0.90554844     0.13672406
C     -1.35563581    -1.68401413    -1.15419214
C     -0.61339377    -2.29876668     0.02218827
N      0.80496561    -2.12421885     0.11974576
C      1.15144131    -0.77207580     0.09134975
O      2.26609262    -0.31535550    -0.04390606
H      0.95609901     1.74285871     0.09834105
H     -0.50704333     1.64765864    -0.91445736
H     -0.65871000     1.85720313     0.84673136
H     -2.02239618    -0.66244086     0.76397835
H     -2.34809298    -2.07201947    -1.35723101
H     -0.78593832    -1.37878490    -2.02548158
H     -1.04151985    -3.13780097     0.55806343
H      1.45349724    -2.76548508    -0.30796039
      15
Molecule      16634 -1510.22829408   CN1C2CC2OC1=O
C     -0.06914678     1.39265177     0.05464418
N     -0.03149496    -0.04716119     0.17442936
C     -1.17872339    -0.89549588     0.11677356
C     -1.36442931    -1.69759528    -1.16252782
C     -0.57472960    -2.26153085    -0.00855150
O      0.82656284    -2.10310247    -0.02553390
C      1.13847180    -0.76139822     0.04011068
O      2.26043229    -0.34066742    -0.02937261
H      0.96041255     1.75203170     0.09013023
H     -0.52724566     1.70693049    -0.89187670
H     -0.63477889     1.83775252     0.88059849
H     -2.01091206    -0.65113036     0.76780001
H     -2.34088080    -2.13745934    -1.33482362
H     -0.82913366    -1.38061255    -2.05107596
H     -0.89643169    -3.13673905     0.53994275
      15
Molecule      16635 -1502.81803476   NC1C2CC2OC1=O
N      0.17620230     1.38983817     0.40844644
C     -0.06166230     0.00113212     0.03310810
C     -1.50927131    -0.40098328    -0.12700057
C     -2.27730213     0.14930874    -1.31994112
C     -1.57567709    -1.17089004    -1.41568279
O     -0.30965662    -1.14234159    -2.05667623
C      0.57387004    -0.41106800    -1.31609378
O      1.66820209    -0.12922071    -1.70837125
H      1.16729297     1.58748644     0.28534683
H     -0.31322665     2.00280549    -0.23871621
H      0.40333573    -0.63378505     0.79939145
H     -2.06742682    -0.71547469     0.74507088
H     -3.35877378     0.14557564    -1.24535880
H     -1.86640721     0.97383511    -1.89455577
H     -2.09034371    -2.11181382    -1.55645008
      16
Molecule      16636 -1614.70673815   OC1C2CC2CC1=O
O     -0.04459982     1.47551834    -0.04485522
C     -0.04119292     0.07170777    -0.00472330
C     -1.40245598    -0.58791569    -0.02800592
C     -2.15574365    -0.55989065    -1.33211459
C     -1.33756418    -1.77713365    -0.98024703
C      0.05544787    -1.86211290    -1.58728560
C      0.66918780    -0.51149569    -1.23918024
O      1.51274316     0.09996874    -1.84627795
H      0.70518157     1.72036153    -0.60794218
H      0.50944671    -0.29150593     0.88431894
H     -1.96089317    -0.65171650     0.89770857
H     -3.23463335    -0.65058651    -1.28183967
H     -1.80628517     0.10354205    -2.11828312
H     -1.85354126    -2.69845251    -0.73852807
H      0.64833776    -2.65596835    -1.11339830
H      0.08426636    -2.03145175    -2.66735403
      15
Molecule      16637 -1507.05058613   OC1C2CC2NC1=O
O      0.07992557     1.39897703     0.20178922
C     -0.02651328     0.00020936     0.06830712
C     -1.44503257    -0.51554466    -0.05225644
C     -2.26277326    -0.10363397    -1.25679375
C     -1.48505740    -1.39631387    -1.28071419
N     -0.16995273    -1.34497747    -1.86787368
C      0.64348534    -0.43434461    -1.25376402
O      1.68252674     0.03232435    -1.67188458
H      0.92577285     1.63114569    -0.20900838
H      0.48082990    -0.51277601     0.90202443
H     -1.96833855    -0.81492309     0.84638820
H     -3.34080463    -0.16125237    -1.15447907
H     -1.90385104     0.71873331    -1.86627784
H     -1.97887764    -2.36034996    -1.28835521
H     -0.00953199    -1.56831895    -2.83966051
      15
Molecule      16638 -1489.91142001   OC1C2CC2OC1=N
O     -0.09931112     1.46548839    -0.11613488
C     -0.02203137     0.06259202    -0.02265200
C     -1.36094069    -0.64093964    -0.06621889
C     -2.14092086    -0.53833170    -1.36330197
C     -1.21824741    -1.69507875    -1.12812186
O      0.06892928    -1.60274991    -1.73033877
C      0.72202109    -0.52242088    -1.22567559
N      1.77761435    -0.00368635    -1.68064053
H      0.72658256     1.74289791    -0.53797638
H      0.51294202    -0.23714833     0.89329818
H     -1.88613488    -0.83673254     0.85927403
H     -3.20723779    -0.72733458    -1.31527978
H     -1.84025214     0.21858001    -2.07989259
H     -1.55506562    -2.71940210    -1.04240244
H      2.10979464    -0.47800668    -2.52007277
      14
Molecule      16639 -1438.14565387   OC1C2CC2OC1=O
O      0.16178448     1.30088523     0.39393025
C     -0.05203446    -0.05906634     0.09072493
C     -1.49986999    -0.43718012    -0.09121240
C     -2.24121031     0.21309412    -1.24471655
C     -1.56407003    -1.10723944    -1.43900870
O     -0.28612830    -1.06372337    -2.06286511
C      0.58762570    -0.39279523    -1.27285488
O      1.68495078    -0.06529834    -1.62335220
H      1.06328810     1.50288917     0.10817098
H      0.41140305    -0.71118398     0.84883813
H     -2.05937591    -0.81910013     0.75232565
H     -3.32371029     0.22007119    -1.18989540
H     -1.79921873     1.08684120    -1.71128442
H     -2.09203253    -2.02668957    -1.65176105
      15
Molecule      16640 -1484.45397015   OC1C2CN2CC1=O
O     -0.10305543     1.49254490    -0.06889512
C     -0.04464706     0.09026643    -0.01131078
C     -1.38158380    -0.61331312    -0.05494882
C     -2.10488591    -0.60373312    -1.34885383
N     -1.31913316    -1.78958613    -0.97607583
C      0.01251668    -1.80633320    -1.60169931
C      0.68084174    -0.48383056    -1.24081640
O      1.55999919     0.10441876    -1.81655086
H      0.67716803     1.76665437    -0.57409609
H      0.50983214    -0.24522644     0.88489005
H     -1.92101125    -0.77367131     0.87225887
H     -3.17877655    -0.75847330    -1.36542878
H     -1.72971564     0.04893050    -2.13588250
H      0.59628086    -2.63954542    -1.18916934
H     -0.04397171    -1.94266712    -2.68509938
      15
Molecule      16641 -1489.01784652   OC1C2NC2CC1=O
O     -0.09458993     1.46963042     0.02264011
C     -0.01796917     0.06840698    -0.00536442
C     -1.34477353    -0.66231928     0.00657543
N     -2.03510492    -0.50400536    -1.29313894
C     -1.32127368    -1.76444374    -0.99228027
C      0.03129213    -1.82323447    -1.67092109
C      0.67991560    -0.48802915    -1.28197265
O      1.55394600     0.07881339    -1.87753833
H     -0.56733623     1.73764613    -0.77483850
H      0.58378029    -0.22554791     0.86545993
H     -1.92979370    -0.72120703     0.91763349
H     -3.03562465    -0.63352370    -1.16991231
H     -1.89879699    -2.66947267    -0.83878981
H      0.63788687    -2.64901279    -1.27658339
H     -0.01284801    -1.92483113    -2.75806304
      14
Molecule      16642 -1427.08830952   OC1C2OC2CC1=O
O     -0.05576319     1.46520965    -0.01247129
C     -0.03829685     0.06787615    -0.00061704
C     -1.38893161    -0.61371982    -0.02600606
O     -2.01729249    -0.60350108    -1.31310805
C     -1.31675995    -1.78847616    -0.91635905
C      0.05046599    -1.88291679    -1.56771104
C      0.64725833    -0.51294539    -1.25089524
O      1.46586111     0.10308920    -1.88197919
H      0.61505680     1.73181032    -0.65879711
H      0.51126205    -0.31552582     0.88260578
H     -2.05815905    -0.56016072     0.82738252
H     -1.92784880    -2.67294045    -0.76259457
H      0.65987198    -2.67645443    -1.11610420
H      0.01602031    -2.05367613    -2.64640742
      18
Molecule      16643 -1800.93523330   CC1CC2CC2C1=O
C      0.61050882     1.50861166    -0.01821623
C      0.06027038     0.07533889    -0.01609009
C      0.43710527    -0.80531016    -1.23614181
C      1.31295663    -1.94452983    -0.70694490
C      2.57216367    -1.55036939    -0.00995928
C      1.33019009    -1.89001174     0.81032778
C      0.51348981    -0.71317882     1.23302650
O      0.20490849    -0.42968219     2.36514238
H      1.69889624     1.52654576    -0.13740490
H      0.17774363     2.09033565    -0.83793402
H      0.36508320     2.00465134     0.92492705
H     -1.02994378     0.14293959     0.06963811
H     -0.46371260    -1.22115015    -1.69717928
H      0.95527009    -0.23153135    -2.01259420
H      1.28093735    -2.90079467    -1.21628781
H      3.37625472    -2.27556891     0.04588790
H      2.90837654    -0.51966209    -0.05392565
H      1.35591242    -2.75935333     1.45493658
      17
Molecule      16644 -1679.88112662   CC1CC2CN2C1=O
C     -0.44605071     1.51514385     0.00567121
C      0.07063607     0.08190484    -0.03979805
C      0.97796574    -0.30722183    -1.23049369
C      1.91281990    -1.37000652    -0.63933147
C      3.06306275    -0.93893535     0.19620276
N      1.79807271    -1.36377577     0.82914926
C      0.92703107    -0.28753123     1.18327888
O      0.88537857     0.22105144     2.26996557
H      0.37895549     2.23132409    -0.06954425
H     -1.14226075     1.71223297    -0.81474648
H     -0.95895165     1.69991625     0.95289025
H     -0.78203697    -0.61201470    -0.01818480
H      0.40932814    -0.70337094    -2.07399764
H      1.53701224     0.56178624    -1.59541836
H      1.93596997    -2.35356211    -1.09906747
H      3.90339544    -1.60428396     0.37118165
H      3.30854891     0.12031300     0.22711016
      17
Molecule      16645 -1675.49860048   CC1CC2NC2C1=O
C      0.69021518     1.45720367    -0.02711782
C      0.00631691     0.08000114    -0.00950857
C      0.34021161    -0.83068508    -1.22235837
C      1.30532350    -1.88599754    -0.69521012
N      2.47018292    -1.29161120    -0.03265526
C      1.34475812    -1.83439449     0.79239467
C      0.42751382    -0.72943639     1.23432558
O      0.03940742    -0.53842379     2.35932101
H      1.77381652     1.34781448    -0.11373383
H      0.33146610     2.05090774    -0.87402378
H      0.46562438     2.00381521     0.89334853
H     -1.07432681     0.23364426     0.07148784
H     -0.56389480    -1.32295623    -1.59559080
H      0.77944993    -0.27035045    -2.05351699
H      1.42111759    -2.82782413    -1.22202884
H      3.22832283    -1.96987105     0.00195671
H      1.51340231    -2.69070828     1.43416441
      16
Molecule      16646 -1612.63721192   CC1CC2OC2C1=O
C      0.63804143     1.47156103    -0.03360834
C     -0.01365299     0.07910768    -0.00266340
C      0.33759080    -0.82389716    -1.21562011
C      1.36178562    -1.81707261    -0.69171229
O      2.45794812    -1.18503999    -0.03641740
C      1.42178718    -1.77103035     0.78086793
C      0.44533117    -0.71575540     1.23630814
O      0.05837751    -0.55246087     2.36506778
H      1.72302639     1.38663035    -0.13280185
H      0.25703004     2.05338463    -0.87881269
H      0.41361573     2.01796621     0.88683315
H     -1.09687876     0.20349279     0.08790974
H     -0.54394370    -1.36748258    -1.57225798
H      0.73637933    -0.25459390    -2.06118270
H      1.60447760    -2.72260444    -1.24202231
H      1.71530969    -2.59225942     1.42650107
      17
Molecule      16647 -1671.72664107   CC1CN2CC2C1=O
C      0.49389504     1.54411111    -0.01542555
C      0.07051953     0.06944169    -0.01215929
C      0.51189105    -0.79593058    -1.21713055
N      1.36443916    -1.92155799    -0.73560087
C      2.58915431    -1.46203367    -0.10267001
C      1.41269282    -1.84898187     0.73787370
C      0.59573972    -0.69147820     1.22178824
O      0.34860037    -0.41866456     2.36950298
H      1.57638430     1.65527815    -0.13750274
H      0.00924407     2.08738147    -0.83219472
H      0.20983523     2.01617234     0.92927471
H     -1.02121778     0.03450334     0.07833806
H     -0.35197564    -1.23998715    -1.71846346
H      1.06901935    -0.22402908    -1.96600834
H      3.43068188    -2.14642165    -0.15633920
H      2.85487466    -0.40894908    -0.16767143
H      1.41965066    -2.76827159     1.31308268
      16
Molecule      16648 -1610.09768110   CC1OC2CC2C1=O
C      0.43065506     1.49628912    -0.12313605
C      0.02207786     0.03713180     0.03865540
O      0.39217337    -0.75290172    -1.09393657
C      1.13086772    -1.88186658    -0.69097367
C      2.50786285    -1.62432100    -0.18453351
C      1.35225090    -1.86266148     0.79985605
C      0.63611114    -0.64263767     1.27653870
O      0.48444449    -0.26794739     2.41185800
H      1.51234324     1.59180469    -0.25462345
H     -0.06210383     1.93675598    -0.99349491
H      0.13662537     2.05269626     0.77116143
H     -1.07048478    -0.02195547     0.15815622
H      0.88223897    -2.77968392    -1.24536476
H      3.23762992    -2.42488995    -0.23558126
H      2.91612818    -0.62507670    -0.28581847
H      1.37643758    -2.73464944     1.44003671
      17
Molecule      16649 -1693.42780103   CN1CC2CC2C1=O
C     -0.04443862     1.39718538    -0.12022682
N     -0.01805654    -0.04423104    -0.08340831
C     -1.22776324    -0.84178492     0.01786607
C     -0.72692273    -2.28153309    -0.02085845
C      0.06856989    -2.68588537    -1.22599411
C      0.78328575    -2.21932993     0.02681947
C      1.15272311    -0.76054625     0.03930331
O      2.26467337    -0.28198060     0.13312869
H      0.99035662     1.74403161    -0.13505694
H     -0.56524535     1.76469793    -1.01306628
H     -0.54702751     1.81093601     0.76440053
H     -1.75791863    -0.63111595     0.95911752
H     -1.91957025    -0.61492188    -0.80521249
H     -1.28269143    -3.03150858     0.52720451
H      0.12671098    -3.74489041    -1.45157404
H      0.07690132    -2.03672255    -2.09626377
H      1.40860644    -2.90254155     0.58515716
      16
Molecule      16650 -1568.68456618   CN1CC2CN2C1=O
C     -0.04719154     1.38574382     0.00853597
N     -0.01659725    -0.05669385     0.00990178
C     -1.20815913    -0.87618850     0.05794126
C     -0.62538433    -2.28205129    -0.01720567
C      0.22786410    -2.63507636    -1.17369191
N      0.84267004    -2.18640041     0.09959122
C      1.15593794    -0.77537095     0.05183282
O      2.27313256    -0.32172849     0.05262234
H      0.98645513     1.73539533    -0.00352438
H     -0.57014226     1.77186646    -0.87520555
H     -0.54901222     1.77568369     0.90358761
H     -1.76026326    -0.73114009     0.99789465
H     -1.89521027    -0.64513105    -0.76777653
H     -1.10051684    -3.06399558     0.56501239
H      0.40772254    -3.67736233    -1.41647799
H      0.26669969    -1.95034141    -2.01741423
      16
Molecule      16651 -1566.27618484   CN1CC2NC2C1=O
C     -0.04479857     1.39434815    -0.13438420
N     -0.01215990    -0.04256628    -0.01624376
C     -1.22308146    -0.84767017     0.02329474
C     -0.70317997    -2.27749219     0.01214098
N      0.05942132    -2.57968366    -1.20961983
C      0.77596155    -2.21479488     0.04330047
C      1.16118222    -0.75383254     0.05172219
O      2.27913621    -0.28587830     0.11748502
H      0.98749358     1.74843421    -0.12285023
H     -0.52545356     1.70734487    -1.06992829
H     -0.59020660     1.84946094     0.70229911
H     -1.80342998    -0.64142104     0.93429367
H     -1.86428200    -0.64294355    -0.84398250
H     -1.26721988    -3.05814708     0.50842615
H      0.11574631    -3.59027935    -1.32307171
H      1.41865324    -2.93298727     0.53586858
      15
Molecule      16652 -1502.52122279   CN1CC2OC2C1=O
C     -0.04643507     1.40151532    -0.12364124
N     -0.01158177    -0.03571813     0.00376990
C     -1.21961982    -0.84518143     0.03812304
C     -0.69308139    -2.27046285     0.00617012
O      0.06041124    -2.55553236    -1.16896020
C      0.77181974    -2.21204531     0.03547866
C      1.16210139    -0.74707962     0.06036942
O      2.28203742    -0.28544934     0.12199099
H      0.98513410     1.75739161    -0.11261617
H     -0.52570803     1.70730177    -1.06219659
H     -0.59362540     1.86008505     0.70934562
H     -1.79975454    -0.65937864     0.95328929
H     -1.86745005    -0.63575718    -0.82327977
H     -1.27542204    -3.08750165     0.41962444
H      1.43538284    -2.96455667     0.44554304
      16
Molecule      16653 -1614.17523763   OC1CC2CC2C1=O
O      0.17227765     1.33817783     0.20222835
C     -0.04533082    -0.06378492     0.04044616
C     -1.54458623    -0.34202402    -0.13756229
C     -1.77843897    -0.48025797    -1.64374032
C     -1.28364797     0.63429849    -2.49994104
C     -0.42830891    -0.62645396    -2.33308952
C      0.61874789    -0.53409262    -1.28086961
O      1.79738742    -0.77589369    -1.39028858
H      1.12609925     1.48094188     0.17844382
H      0.38688416    -0.61944370     0.88242303
H     -1.80377144    -1.28023847     0.36297742
H     -2.14219749     0.45513289     0.31398429
H     -2.62241711    -1.06938386    -1.98320637
H     -1.72448827     0.75884673    -3.48264614
H     -0.94673039     1.54819333    -2.02514299
H     -0.24826265    -1.25298177    -3.19707164
      15
Molecule      16654 -1493.34766186   OC1CC2CN2C1=O
O      0.31699728     1.19485671     0.62560521
C      0.01077317    -0.06582943     0.10690214
C     -1.49002306    -0.34359012    -0.13282518
C     -1.45811031    -1.33706750    -1.30285751
C     -1.32609615    -0.82477372    -2.69270674
N     -0.12960553    -1.27745316    -1.95655462
C      0.59002290    -0.25472814    -1.30061478
O      1.48427949     0.40875208    -1.75898128
H      1.04557649     1.53097228     0.08126462
H      0.42158731    -0.86774472     0.74487334
H     -1.98500368    -0.76297197     0.74388543
H     -1.99662568     0.59089641    -0.39308771
H     -1.84992473    -2.33719175    -1.14695876
H     -1.59536661    -1.44997388    -3.53860834
H     -1.43348498     0.24384712    -2.86152736
      15
Molecule      16655 -1486.26684501   OC1CC2NC2C1=O
O     -0.17034830     1.47184076    -0.20596123
C     -0.06643107     0.08484108    -0.06172533
C     -1.41098647    -0.66842588     0.04398821
C     -1.17270255    -1.98640818    -0.69630162
N     -1.15899054    -1.78910318    -2.15162010
C      0.13127121    -1.94668185    -1.42115997
C      0.71755913    -0.57900621    -1.19889892
O      1.62806680    -0.04326200    -1.78034464
H      0.57843599     1.73674062    -0.75993373
H      0.52693150    -0.17493089     0.83891605
H     -1.69658856    -0.83305328     1.08498823
H     -2.19842755    -0.09190638    -0.44751793
H     -1.55489089    -2.91820417    -0.29395540
H     -1.35445440    -2.66664457    -2.62911698
H      0.76122970    -2.80557106    -1.62021427
      14
Molecule      16656 -1423.07224891   OC1CC2OC2C1=O
O      0.41181392     1.03180249     0.72774351
C     -0.04696154    -0.09137565     0.03013534
C     -1.57334408    -0.12591910    -0.20270794
C     -1.73024624    -0.66232421    -1.62036293
O     -1.32235562     0.29251573    -2.60010711
C     -0.42302633    -0.79144115    -2.29698768
C      0.61548042    -0.25375565    -1.34333836
O      1.75996433     0.04519524    -1.57447845
H      1.30856300     1.20033186     0.40473282
H      0.22855703    -1.02492743     0.56071149
H     -2.08320008    -0.75700823     0.52878414
H     -1.98588428     0.88431299    -0.13632741
H     -2.57641064    -1.28306101    -1.90116905
H     -0.18664349    -1.47109061    -3.10960643
      15
Molecule      16657 -1484.64347801   OC1CN2CC2C1=O
O      0.17386578     1.32467860     0.27142425
C     -0.02992094    -0.07047365     0.05973492
C     -1.51728273    -0.37497735    -0.14537271
N     -1.78944899    -0.53868240    -1.60083208
C     -1.35562030     0.60565672    -2.38430306
C     -0.48095125    -0.61292899    -2.28659808
C      0.61729446    -0.49407823    -1.28462467
O      1.79635942    -0.68478862    -1.45276638
H      1.12593645     1.48126656     0.25540545
H      0.40470574    -0.65847605     0.87795202
H     -1.77729558    -1.32107723     0.33766171
H     -2.15098575     0.41285193     0.26877967
H     -1.89493824     0.76170236    -3.31398225
H     -1.03658778     1.50522343    -1.86577294
H     -0.36396543    -1.28309467    -3.13061140
      19
Molecule      16658 -1788.43398966   CC1C(O)CC2CN12
C     -0.82046430     1.24364358     0.03919120
C      0.03465651    -0.01739756     0.00766577
C      0.86033857    -0.23609971    -1.28797584
O      1.25238992     1.02880624    -1.81905847
C      2.05774328    -1.08261656    -0.79939670
C      2.20408989    -0.72042548     0.67165212
C      2.17479191     0.71963983     1.03768414
N      0.95771020    -0.10545176     1.16248410
H     -0.20751266     2.14002081    -0.07341455
H     -1.55278566     1.23463871    -0.77372410
H     -1.35757911     1.30188977     0.98962400
H     -0.62450867    -0.89007637     0.10619709
H      0.26509430    -0.77757933    -2.03617207
H      1.79074193     0.86705839    -2.59988307
H      1.82802783    -2.15008279    -0.89607037
H      2.95954285    -0.88877131    -1.39063014
H      2.68362077    -1.43926251     1.33076210
H      2.59135896     1.03773889     1.98945776
H      2.23370224     1.44811076     0.23631546
      20
Molecule      16659 -1914.32368431   CC1C2CC2CC1O
C     -0.82244798     1.21986267     0.00894381
C      0.02858054    -0.05183451    -0.00182491
C      0.96912506    -0.20434680    -1.19525075
C      2.27878278     0.54893489    -1.18074547
C      2.23138046    -0.89019026    -0.72457650
C      2.08258990    -1.15750762     0.76720722
C      0.93205214    -0.23838957     1.24485276
O      1.39883632     1.04309278     1.66922476
H     -0.19388197     2.11227661     0.02761187
H     -1.45497451     1.26205612    -0.88384129
H     -1.47720918     1.25281748     0.88601462
H     -0.64811151    -0.91792790    -0.01914466
H      0.52564169    -0.44382326    -2.15626762
H      2.74173668     0.74012160    -2.14334229
H      2.42725980     1.32475805    -0.43993935
H      2.72315494    -1.64182789    -1.33260429
H      1.80511173    -2.20693094     0.92672591
H      2.99836437    -0.97739257     1.34463933
H      0.36626997    -0.70320091     2.06507392
H      2.01620504     0.90294750     2.39363679
      19
Molecule      16660 -1787.32831798   CC1C2CN2CC1O
C     -0.74025429     1.26344850     0.06371326
C      0.04733583    -0.04756233     0.01927791
C      0.98076455    -0.20348627    -1.17564425
C      2.30563622     0.47110182    -1.13816624
N      2.18927287    -0.95705178    -0.79093803
C      2.08405431    -1.19948319     0.66098845
C      0.97103405    -0.30653227     1.24398492
O      1.57755176     0.87219984     1.77226058
H     -0.06919796     2.12628440     0.10126540
H     -1.36637002     1.37067635    -0.82731639
H     -1.40663466     1.30321102     0.93383829
H     -0.66948785    -0.87937804    -0.01800234
H      0.53539382    -0.46110205    -2.13363515
H      2.83275802     0.65848787    -2.06966710
H      2.50031171     1.18035126    -0.34100454
H      1.82605120    -2.25501442     0.79936282
H      3.03805397    -1.01222937     1.16134092
H      0.42229683    -0.82337549     2.04354043
H      0.88205638     1.43462373     2.12772559
      19
Molecule      16661 -1795.30396333   CC1C2NC2CC1O
C     -0.00416797     1.57444337     0.00570429
C      0.07614642     0.04913531     0.01021444
C      0.81334543    -0.56968400    -1.16867650
N      2.29018951    -0.54836282    -1.00072400
C      1.52297019    -1.78753044    -0.70992973
C      1.25815716    -1.96887899     0.77341305
C      0.81412835    -0.55847501     1.24733858
O      1.91677085     0.22358590     1.66639863
H      0.99447139     2.01614014     0.00937274
H     -0.54038165     1.93509913    -0.87871694
H     -0.53121995     1.94189418     0.89166904
H     -0.94278720    -0.36427267    -0.00288917
H      0.41105104    -0.48131123    -2.17332704
H      2.74189835    -0.62709217    -1.90746089
H      1.66972301    -2.64621364    -1.35696881
H      0.45467860    -2.70285853     0.91006334
H      2.12983034    -2.30657820     1.34092486
H      0.14541780    -0.61475538     2.11076621
H      2.51159558     0.24502067     0.89993519
      18
Molecule      16662 -1732.77389976   CC1C2OC2CC1O
C      0.00804948     1.57571114     0.00203510
C      0.07946782     0.04918755     0.01282393
C      0.81880213    -0.57665716    -1.15773640
O      2.25555949    -0.57517836    -0.99769519
C      1.51957731    -1.78267342    -0.70324982
C      1.26058796    -1.97087598     0.77804498
C      0.81165877    -0.56250425     1.24976033
O      1.91407320     0.21875145     1.67399482
H      1.00757595     2.01534674     0.01500991
H     -0.51676665     1.93457691    -0.88942079
H     -0.52704859     1.94731314     0.88112738
H     -0.94250683    -0.35746078    -0.00940465
H      0.47656088    -0.43921751    -2.18071518
H      1.74041739    -2.62184715    -1.35734243
H      0.46572952    -2.71503579     0.91290258
H      2.13721526    -2.30579598     1.33943209
H      0.14256157    -0.61795198     2.11226634
H      2.51870558     0.24246912     0.91956858
      22
Molecule      16663 -2095.66137067   CC1CC2CC2C1C
C     -0.01333946     1.56880572    -0.09382927
C      0.09925743     0.04730658    -0.00847556
C      0.80186309    -0.61513342    -1.21960038
C      1.23351860    -1.99383375    -0.71818701
C      2.55447691    -2.07327542    -0.00059866
C      1.27919247    -1.92924384     0.79630465
C      0.81694696    -0.53516132     1.25452865
C      1.93532112     0.34257898     1.83427025
H      0.97042751     2.04584632    -0.15543444
H     -0.57741307     1.86543781    -0.98480895
H     -0.53221455     1.98486998     0.77680473
H     -0.91881380    -0.36395232     0.01536194
H      0.13099118    -0.68319147    -2.08144142
H      1.66607401    -0.01984608    -1.54329155
H      0.86578980    -2.87566215    -1.23092974
H      3.05438835    -3.03576028     0.04086376
H      3.23399249    -1.23077499    -0.08184647
H      0.97367753    -2.78241179     1.39260199
H      0.07185910    -0.66571668     2.04804189
H      2.69580410     0.59819504     1.08962409
H      1.53707861     1.28202191     2.23014364
H      2.44163659    -0.17698818     2.65408054
      20
Molecule      16664 -1911.75089549   CC1CC2CC2C1O
C      0.00124872     1.57371376    -0.03864250
C      0.09402739     0.04959865    -0.00698377
C      0.82653284    -0.58918018    -1.21301682
C      1.27704458    -1.96243362    -0.71213942
C      2.56229327    -2.02166184     0.06718205
C      1.25154024    -1.93132058     0.80697208
C      0.79594468    -0.54244659     1.24922544
O      1.92937876     0.21712501     1.66867790
H      0.99846741     2.02632531    -0.05126965
H     -0.52696640     1.91836218    -0.93333803
H     -0.54284275     1.96525016     0.82984958
H     -0.92321447    -0.36520278     0.00534114
H      0.16912969    -0.66640091    -2.08406293
H      1.68282279     0.02582543    -1.51570029
H      0.95504362    -2.84678737    -1.25050707
H      3.08651613    -2.97052749     0.11132133
H      3.20463332    -1.14875570     0.07524154
H      0.92343851    -2.78661919     1.38573182
H      0.08249756    -0.62132411     2.08236892
H      1.61319890     1.07645075     1.96467027
      19
Molecule      16665 -1791.31112058   CC1CC2NC2C1O
C     -0.00767638     1.58736834    -0.03018620
C      0.05112365     0.06379083     0.00123012
C      0.76604064    -0.59368390    -1.21184570
C      1.26433940    -1.93284370    -0.67984845
N      2.50716511    -1.81469142     0.11519697
C      1.20343834    -1.92056410     0.80519935
C      0.74114824    -0.52893108     1.26859314
O      1.82501901     0.24526994     1.74163546
H      0.99810598     2.01202914     0.02296011
H     -0.48852456     1.94421661    -0.94717015
H     -0.57449988     1.97968533     0.82070155
H     -0.97340617    -0.33419251     0.01197432
H      0.08583638    -0.72073770    -2.05905468
H      1.61046152     0.01297984    -1.55728485
H      1.11126372    -2.84372881    -1.24971335
H      2.99271608    -2.70674517     0.15202612
H      0.99380018    -2.80499638     1.39668514
H      0.02539466    -0.60080655     2.09422153
H      2.58995715    -0.06273508     1.23070304
      20
Molecule      16666 -1911.88643754   CC1CC2OC2C1C
C      0.11546244     1.57971139    -0.11781926
C      0.07480696     0.05607085    -0.00614402
C      0.64506764    -0.67920756    -1.25403426
C      1.21546913    -1.98052563    -0.71855109
O      2.47634958    -1.80024250    -0.06028784
C      1.29661908    -1.91580397     0.74782127
C      0.77640687    -0.57154235     1.25330197
C      1.89612530     0.26301430     1.88943229
H      1.14064237     1.95071437    -0.21710409
H     -0.44243125     1.91392034    -0.99926254
H     -0.33335231     2.06185144     0.75723950
H     -0.97941111    -0.23988604     0.06694105
H     -0.13308298    -0.85285235    -2.00413111
H      1.44207866    -0.10313636    -1.73826505
H      1.11233974    -2.91286689    -1.26904704
H      1.26453335    -2.79675381     1.38599594
H      0.01493845    -0.75855961     2.02007376
H      2.70683493     0.43659559     1.17801229
H      1.52461661     1.22948011     2.24094907
H      2.31984140    -0.26309334     2.75149182
      18
Molecule      16667 -1728.35937064   CC1CC2OC2C1O
C      0.03459880     1.58547820    -0.03685442
C      0.04650235     0.06048855     0.00107673
C      0.72719610    -0.62307234    -1.21868312
C      1.26763096    -1.93318022    -0.66971917
O      2.47027114    -1.76918254     0.10485103
C      1.22076815    -1.91663070     0.80077347
C      0.71879370    -0.54657659     1.27306518
O      1.78233495     0.22686584     1.79532339
H      1.05257830     1.98306835    -0.01004964
H     -0.45558853     1.95044282    -0.94546079
H     -0.50036894     1.99863049     0.82425567
H     -0.99063776    -0.30109098     0.01906594
H      0.01974869    -0.78859338    -2.03675203
H      1.55184547    -0.02231942    -1.61923010
H      1.22990428    -2.85153722    -1.25002369
H      1.13681158    -2.80561094     1.41987459
H     -0.01237155    -0.64291772     2.08180579
H      2.55333185     0.00495473     1.25514545
      19
Molecule      16668 -1784.33698034   CC1CN2CC2C1O
C     -0.07036931     1.56877851    -0.02284418
C      0.08427059     0.05036938     0.00937549
C      0.85499245    -0.55718545    -1.18051506
N      1.27995186    -1.90910507    -0.74486800
C      2.56779037    -1.92328686    -0.04078651
C      1.30970631    -1.87820782     0.74053305
C      0.83374864    -0.52008655     1.24439052
O      1.95619615     0.26691766     1.63466363
H      0.90656679     2.06294142    -0.02527722
H     -0.60484053     1.89094286    -0.92195129
H     -0.63932892     1.93432894     0.84043440
H     -0.91208575    -0.41091425     0.02036927
H      0.22608984    -0.64895159    -2.07097775
H      1.71832376     0.06603940    -1.44823644
H      3.12216398    -2.85513431    -0.11526690
H      3.17506621    -1.02291525    -0.05399272
H      0.94303987    -2.76720132     1.24498181
H      0.15185208    -0.64252124     2.09719831
H      1.62530511     1.10510372     1.97297610
      20
Molecule      16669 -1907.98897622   CC1OC2CC2C1C
C      0.57026138     1.38421946    -0.37575599
C      0.04124901     0.02956515     0.09522878
O      0.09069230    -0.91509052    -0.99026167
C      1.00631275    -1.93682166    -0.70661423
C      2.44906060    -1.56379171    -0.47322662
C      1.50844713    -1.81822452     0.69536516
C      0.77193219    -0.63503880     1.31218622
C      1.64030151     0.29343978     2.16683436
H      1.63547536     1.35794586    -0.61980660
H      0.02772776     1.68408507    -1.27654849
H      0.41195216     2.15267294     0.38750753
H     -1.02094071     0.15969476     0.33936473
H      0.74020219    -2.87311313    -1.18427546
H      3.20113141    -2.32166269    -0.66795636
H      2.76607362    -0.55234639    -0.69986574
H      1.68212940    -2.68889720     1.31789049
H     -0.00237659    -1.05710301     1.96467563
H      2.47002486     0.71743566     1.59443077
H      1.05809172     1.12183410     2.58352367
H      2.06963476    -0.26184276     3.00684519
      18
Molecule      16670 -1723.46542430   CC1OC2CC2C1O
C      0.13056077     1.57257845    -0.11434329
C      0.08507810     0.06334385     0.01544300
O      0.73776542    -0.53316426    -1.12168987
C      1.19764033    -1.80511252    -0.75028491
C      2.56899985    -1.81822921    -0.14189389
C      1.33102898    -1.85807064     0.74472650
C      0.78005217    -0.53446982     1.27584665
O      1.73331490     0.31401691     1.89257276
H      1.16147833     1.93229667    -0.09623146
H     -0.33665211     1.88454064    -1.05216559
H     -0.40652828     2.03966527     0.71618401
H     -0.96281479    -0.27920553     0.02573739
H      0.82742831    -2.62723840    -1.35552000
H      3.16078578    -2.72620341    -0.18844294
H      3.14475424    -0.90237986    -0.24011506
H      1.14518725    -2.76545616     1.30555711
H      0.02837345    -0.71950537     2.04935630
H      2.56616305     0.22352795     1.41901535
      18
Molecule      16671 -1729.42425421   OC1CC2CC2C1O
O     -0.54198655     1.11047416     1.17540040
C     -0.08076651     0.12114516     0.24853741
C      0.87925271    -0.90072856     0.89154633
C     -0.01046054    -2.01315558     1.43778768
C     -1.19646570    -1.60729577     2.27797832
C     -1.37674398    -1.87950453     0.80359210
C     -1.33351307    -0.70405555    -0.16786588
O     -2.50066324     0.07908925    -0.25836501
H      0.15211958     1.76305981     1.29972146
H      0.36666628     0.62047402    -0.61914178
H      1.54985413    -1.30507804     0.12344301
H      1.50923946    -0.42626603     1.65338055
H      0.43697285    -2.98627218     1.60774705
H     -1.59397925    -2.35413418     2.95706192
H     -1.25641192    -0.58858013     2.64020402
H     -1.95082658    -2.74960569     0.50588707
H     -1.15832523    -1.10644368    -1.17364045
H     -2.43311715     0.73587237     0.44642826
      17
Molecule      16672 -1610.93289620   OC1CC2NC2C1O
O     -0.39984983     1.15476519     1.07398106
C     -0.05743941     0.13313079     0.14440834
C      0.94238175    -0.89164840     0.72618683
C      0.05318722    -1.92141581     1.40646117
N     -1.00509163    -1.27845999     2.22494182
C     -1.32317106    -1.79635038     0.86906509
C     -1.33340715    -0.70160301    -0.19276997
O     -2.49146673     0.09159401    -0.23648994
H     -0.64993350     0.67287843     1.88293494
H      0.33333330     0.64634809    -0.73675862
H      1.51320891    -1.37197415    -0.07701664
H      1.65146812    -0.40824508     1.40465562
H      0.45961248    -2.87091388     1.73859292
H     -1.34679881    -1.92572115     2.92938573
H     -1.99795155    -2.64140754     0.78624299
H     -1.21802698    -1.18272287    -1.17350623
H     -2.28816308     0.85411669     0.32668508
      16
Molecule      16673 -1547.56636251   OC1CC2OC2C1O
O     -0.36089841     1.19366540     0.99030284
C     -0.05138887     0.11990632     0.10775413
C      0.94174738    -0.88924370     0.72546737
C      0.04217575    -1.86665543     1.46073394
O     -0.97310625    -1.19928490     2.23939933
C     -1.32746805    -1.74696594     0.94785320
C     -1.34635127    -0.70730645    -0.16595007
O     -2.49528368     0.09643098    -0.22390882
H     -0.59095485     0.77098721     1.83201381
H      0.33147446     0.58423348    -0.80288217
H      1.50156018    -1.41915415    -0.05434138
H      1.66427639    -0.38834923     1.37651317
H      0.43244018    -2.77989393     1.90113255
H     -2.05572654    -2.55204928     0.97892588
H     -1.25794702    -1.24189272    -1.12232219
H     -2.27448670     0.88645093     0.29236653
      17
Molecule      16674 -1602.23812500   OC1CN2CC2C1O
O     -0.17499974     1.24220824     0.99469276
C      0.06955284     0.10942106     0.17849327
C      0.88217229    -0.94254638     0.94848117
N     -0.04185486    -1.95076761     1.51780254
C     -1.13296605    -1.36004238     2.30489631
C     -1.35010268    -1.74101558     0.87685561
C     -1.27063025    -0.62704908    -0.15237510
O     -2.38016254     0.26828668    -0.15427059
H     -0.97346596     1.64839714     0.62741770
H      0.58323257     0.41546609    -0.74377933
H      1.55768058    -1.47159880     0.26825250
H      1.48309717    -0.48018737     1.73610239
H     -1.52317403    -2.00477737     3.08722599
H     -1.06685731    -0.30532749     2.55438844
H     -1.92317676    -2.63061427     0.63182616
H     -1.22152928    -1.05175459    -1.16068243
H     -2.78218998     0.22138639     0.71977145
      16
Molecule      16675 -1654.47326822   CC1=CC2CC1C2=O
C      0.02429151     1.43421605     0.05418761
C     -0.07055783    -0.05246856     0.03227631
C     -0.07827718    -0.92025123    -1.00045887
C     -0.02087863    -2.29593559    -0.35485035
C     -0.99421501    -2.10171802     0.84955687
C     -0.01729145    -0.95633400     1.26143980
C      1.09847367    -1.93555451     0.70399656
O      2.20663578    -2.25821874     0.97414163
H      0.94282765     1.76369565     0.55634923
H      0.02899888     1.84369785    -0.95998957
H     -0.81197304     1.88549789     0.60206373
H      0.00126273    -0.71162225    -2.05818935
H     -0.00158097    -3.18896600    -0.97435620
H     -2.00593184    -1.78311263     0.58643033
H     -1.00292605    -2.94322865     1.54959687
H      0.00889921    -0.51468620     2.25517384
      15
Molecule      16676 -1527.99057711   CC1=CC2NC1C2=O
C      0.05318263     1.43683329     0.05594890
C     -0.07172802    -0.04767756     0.02463922
C     -0.07189424    -0.92078816    -1.00826075
C     -0.03607827    -2.28034525    -0.33126251
N     -0.91892140    -2.12831085     0.86653970
C     -0.04751826    -0.97299454     1.23790151
C      1.11496163    -1.92459329     0.70609273
O      2.23884732    -2.19693963     0.94621906
H      0.97675760     1.74049921     0.56468793
H      0.07219703     1.85715062    -0.95318668
H     -0.77462769     1.90006555     0.60623174
H      0.03662413    -0.72120337    -2.06539477
H     -0.08769895    -3.19987841    -0.90943896
H     -1.84802742    -1.80177122     0.58637543
H     -0.10613939    -0.57093232     2.24751170
      14
Molecule      16677 -1462.04121445   CC1=CC2OC1C2=O
C      0.01761663     1.44575909     0.05262764
C     -0.04743833    -0.04128172     0.01403390
C     -0.05966962    -0.91754661    -1.01265026
C     -0.01514615    -2.25840511    -0.31878340
O     -0.88605490    -2.05985078     0.83220757
C     -0.00313034    -0.97094495     1.21424579
C      1.15711778    -1.94546510     0.71307353
O      2.23554454    -2.31585180     1.01943165
H      0.91509904     1.78733990     0.58291021
H      0.04014308     1.86930070    -0.95477803
H     -0.84311177     1.86884691     0.58423114
H     -0.01299319    -0.73530140    -2.07637499
H     -0.15590934    -3.19496671    -0.85160788
H     -0.12691523    -0.60577347     2.23113868
      16
Molecule      16678 -1601.25105260   CC1C2CC(=O)C1O2
C     -0.16965631     1.63130340     0.04251785
C      0.02677505     0.12507940    -0.00616190
C      0.89533479    -0.59546676    -1.07792659
C      2.27553119     0.08143881    -1.02057605
C      2.37884435     0.09163856     0.52307076
O      3.23541848     0.53282081     1.23588719
C      1.06288021    -0.62081927     0.88263792
O      1.08458706    -1.68976970    -0.11781627
H      0.77321138     2.18444524     0.00528547
H     -0.78945102     1.96612283    -0.79576311
H     -0.68171175     1.91932902     0.96620744
H     -0.92481391    -0.40638065     0.07631280
H      0.50198278    -0.91372486    -2.04277284
H      3.05154642    -0.54190203    -1.47094658
H      2.33666078     1.08760402    -1.44349726
H      0.89575380    -0.93733988     1.91013214
      17
Molecule      16679 -1667.78839164   CC1C2CC1C(=N)O2
C     -0.17675348     1.52365275     0.01243582
C      0.02029345     0.01513704     0.03036069
C      1.16109534    -0.61498113    -0.81552585
C      2.15557969    -0.23550282     0.30137221
C      0.91028663    -0.60474048     1.18384271
C      0.78098839    -2.05788991     0.80676200
N      0.56041836    -3.06565567     1.52797989
O      0.95734097    -2.03944715    -0.56608229
H      0.74751935     2.08510600     0.16900744
H     -0.60039463     1.84130737    -0.94652617
H     -0.88063418     1.82062997     0.79658413
H     -0.94155792    -0.48680875    -0.11367861
H      1.31648288    -0.45236065    -1.88046023
H      3.04956809    -0.85477247     0.39692815
H      2.41443288     0.82149742     0.33474736
H      0.80816187    -0.35028299     2.23519131
H      0.52378881    -3.91304765     0.95759775
      18
Molecule      16680 -1792.69603397   CC1C2CC1C(=O)C2
C     -0.15257483     1.52876847     0.05541293
C      0.01839458     0.01567997     0.01466772
C      0.77163712    -0.60895603    -1.20512869
C      2.09868591    -0.27824109    -0.46328394
C      1.24073347    -0.58661838     0.81033825
C      0.97540624    -2.06871546     0.59319520
O      1.01498309    -2.97581224     1.37973381
C      0.62570542    -2.11532610    -0.91495619
H      0.77553808     2.07401296    -0.13548143
H     -0.88364441     1.84705059    -0.69606985
H     -0.52693686     1.84594943     1.03430938
H     -0.94603440    -0.45485294     0.24138944
H      0.58399950    -0.27011961    -2.22435388
H      2.96681152    -0.91453207    -0.65781288
H      2.39213309     0.76880265    -0.52796768
H      1.51489887    -0.27156268     1.81536578
H     -0.38365168    -2.50784339    -1.07339256
H      1.33009414    -2.74672096    -1.46553999
      17
Molecule      16681 -1678.71835157   CC1C2CC1C(=O)N2
C     -0.15288644     1.55780864     0.01088734
C      0.00574116     0.04413885     0.01599094
C      1.13263451    -0.60287401    -0.84819671
C      2.13192038    -0.24834977     0.29172171
C      0.87085851    -0.59773507     1.16559566
C      0.75972582    -2.08734992     0.80388151
O      0.67814905    -3.06399687     1.50421515
N      0.83285247    -2.03112765    -0.59307991
H      0.78298322     2.09626332     0.18067921
H     -0.56112679     1.89485780    -0.94829280
H     -0.85590102     1.86477906     0.79227893
H     -0.96855228    -0.43024441    -0.13481831
H      1.29252224    -0.36678665    -1.89961064
H      3.01354094    -0.88572409     0.39751631
H      2.41992925     0.80177902     0.34045307
H      0.77078794    -0.34221807     2.21783959
H      1.32314791    -2.76519360    -1.08408615
      16
Molecule      16682 -1616.92184657   CC1C2CC1C(=O)O2
C     -0.17419333     1.53731336     0.00406470
C      0.01924693     0.02845414     0.02981416
C      1.15865664    -0.60901057    -0.81226840
C      2.15581105    -0.22861839     0.30200599
C      0.90954054    -0.58454625     1.18606166
C      0.77357593    -2.05253774     0.80926039
O      0.56270274    -3.03958418     1.44527527
O      0.95024021    -2.03259649    -0.55834914
H      0.75079366     2.09711197     0.16197926
H     -0.59274153     1.84961924    -0.95875715
H     -0.88136031     1.83921642     0.78314218
H     -0.94404341    -0.47140651    -0.11256444
H      1.31476068    -0.45052642    -1.87738020
H      3.04681401    -0.85200469     0.39948062
H      2.42150394     0.82702508     0.33038257
H      0.80740735    -0.33316936     2.23845184
      17
Molecule      16683 -1659.40800268   CC1C2CN1CC2=O
C     -0.15726313     1.51663543     0.07228648
C      0.02541412     0.01229908    -0.02150937
C      0.74872513    -0.58496620    -1.27830366
C      2.03903853    -0.26310346    -0.47017302
N      1.20956848    -0.54071175     0.77149436
C      0.97458062    -2.00064027     0.59233199
C      0.62459003    -2.06144741    -0.91906960
O      0.33284858    -3.00612376    -1.59902687
H      0.71904250     2.08173792    -0.25325040
H     -1.00491546     1.82657726    -0.54701557
H     -0.37160971     1.79483474     1.10873253
H     -0.91664527    -0.47564651     0.25421520
H      0.55753790    -0.29929070    -2.31127200
H      2.91153243    -0.91035143    -0.59493178
H      2.34939702     0.77998559    -0.51043411
H      1.86991475    -2.58062837     0.83319810
H      0.15149080    -2.35356400     1.21999172
      17
Molecule      16684 -1658.07266253   CN1C2CC1C(=O)C2
C     -0.20666221     1.44146170     0.07663319
N      0.03782272     0.00591575     0.02720354
C      0.76564549    -0.50260738    -1.19868882
C      2.12446597    -0.12768020    -0.54500159
C      1.29923667    -0.46090068     0.73381831
C      1.08279610    -1.96782529     0.54884161
O      1.21428735    -2.86294779     1.33471249
C      0.66188123    -2.01627664    -0.93969961
H      0.65864821     2.08601795    -0.15002789
H     -1.00139267     1.68323977    -0.63682713
H     -0.56741834     1.70309265     1.07632462
H      0.45031700    -0.11995768    -2.16950143
H      3.00657857    -0.73263720    -0.77732002
H      2.37232639     0.93042264    -0.62183464
H      1.52030052    -0.09217601     1.73357588
H     -0.35485487    -2.39942559    -1.04921470
H      1.34659399    -2.62799079    -1.53387626
      15
Molecule      16685 -1479.93841201   OC1C2CC(=O)C1N2
O     -0.01550665     1.49628382     0.08242511
C      0.01811583     0.09919563    -0.01342935
C     -1.34310994    -0.61688804    -0.17973745
C     -1.98025916     0.09014944    -1.38673744
C     -0.72490890     0.09280040    -2.28211615
O     -0.56473046     0.54734425    -3.37912523
C      0.28069827    -0.62568404    -1.37655201
N     -0.61761088    -1.74639783    -0.88244762
H      0.88498254     1.83646182     0.06924338
H      0.61557703    -0.36538899     0.78362354
H     -1.97996546    -0.86762382     0.66722410
H     -2.79154918    -0.48954667    -1.83220405
H     -2.31666237     1.10805243    -1.18121780
H      1.26193447    -0.86309676    -1.78262780
H     -0.09005785    -2.26518136    -0.17794335
      14
Molecule      16686 -1415.88036289   OC1C2CC(=O)C1O2
O     -0.01095611     1.49590880     0.07266452
C      0.02460628     0.10212834    -0.00933346
C     -1.33266699    -0.60840628    -0.20147035
C     -1.98081811     0.10790187    -1.39746410
C     -0.72169602     0.10681022    -2.29292677
O     -0.55524896     0.54557411    -3.39477965
C      0.26598906    -0.62720129    -1.36902543
O     -0.59527701    -1.69376004    -0.85885123
H      0.88608558     1.83137581     0.16548004
H      0.61013167    -0.37365485     0.78439544
H     -1.95586249    -0.93261845     0.63019491
H     -2.79500120    -0.47422867    -1.83486679
H     -2.31941477     1.12635892    -1.19546938
H      1.23053800    -0.94617119    -1.75815430
      15
Molecule      16687 -1480.97631268   OC1C2CC1C(=N)O2
O     -0.00457575     1.37965254    -0.12776990
C      0.02333186    -0.01848090    -0.03288967
C      0.01960801    -0.62780693     1.40483178
C     -1.46179832    -0.21029436     1.50772925
C     -1.42553803    -0.62164826    -0.00858361
C     -1.05650553    -2.07417432     0.13475827
N     -1.50734685    -3.08797183    -0.45762348
O     -0.06113839    -2.04815823     1.10005383
H      0.89539049     1.70722620    -0.03072239
H      0.73377843    -0.47475544    -0.73368306
H      0.78071780    -0.45536598     2.16364373
H     -2.09759927    -0.78790197     2.18086344
H     -1.59520520     0.86136563     1.64025046
H     -2.18876997    -0.36142163    -0.73537460
H     -1.03836914    -3.93475106    -0.12984039
      16
Molecule      16688 -1606.43490833   OC1C2CC1C(=O)C2
O     -0.02978702     1.40008356     0.08386447
C      0.03294441    -0.00242632     0.01510673
C     -1.37594326    -0.61914743    -0.18072878
C     -1.22889248    -0.25140035    -1.68746272
C      0.27979981    -0.59464562    -1.43062831
C      0.17856335    -2.07599629    -1.11660172
O      0.88102311    -2.98332077    -1.47359133
C     -1.05672288    -2.12475860    -0.18582210
H      0.86544163     1.74614926     0.01092148
H      0.65156204    -0.41290898     0.82547599
H     -2.21654685    -0.27268899     0.41893921
H     -1.77065229    -0.85318704    -2.42161857
H     -1.36968953     0.81148116    -1.87293012
H      1.09609980    -0.27190301    -2.07446597
H     -0.79074624    -2.53757561     0.79278889
H     -1.85571789    -2.73963528    -0.61091916
      15
Molecule      16689 -1492.67120665   OC1C2CC1C(=O)N2
O     -0.02153254     1.41272789    -0.10764314
C      0.03884827     0.01305131    -0.02890556
C      0.05676773    -0.61233581     1.40776048
C     -1.44677112    -0.22036401     1.50168324
C     -1.39235569    -0.61337934    -0.02240116
C     -1.04327428    -2.10317703     0.12407371
O     -1.55017296    -3.08286763    -0.35939232
N      0.02253028    -2.03631992     1.02300390
H      0.87043828     1.75845979     0.00009157
H      0.76434595    -0.41529701    -0.73162900
H      0.80705162    -0.36913730     2.15922240
H     -2.08142993    -0.81934588     2.15891551
H     -1.61154254     0.84599409     1.64861841
H     -2.15611872    -0.35284376    -0.74982432
H      0.17661206    -2.78096225     1.68662646
      14
Molecule      16690 -1430.14051557   OC1C2CC1C(=O)O2
O     -0.00034685     1.39187601    -0.12661639
C      0.02376767    -0.00517105    -0.03317731
C      0.01812174    -0.61714752     1.40304768
C     -1.46297626    -0.19905736     1.50885844
C     -1.42751237    -0.60221876    -0.00842800
C     -1.05305291    -2.06886795     0.13369519
O     -1.43739729    -3.06337962    -0.39955790
O     -0.06237603    -2.03735870     1.09580236
H      0.90309578     1.71660700    -0.05363612
H      0.73366062    -0.46249179    -0.73401169
H      0.77862848    -0.44583517     2.16220820
H     -2.09826777    -0.77935170     2.18027330
H     -1.59740974     0.87194378     1.64666940
H     -2.19150618    -0.34803198    -0.73699896
      18
Molecule      16691 -1765.97668078   CC1=CC2CC1C2O
C     -0.01989721     1.42933034     0.08394347
C     -0.03721795    -0.05918815     0.02252752
C     -0.04363771    -0.90470855    -1.02026641
C      0.01762244    -2.28544323    -0.37700628
C     -1.00036592    -2.10191126     0.79583148
C      0.02396175    -1.00216802     1.22650240
C      1.14896921    -1.99234554     0.69763712
O      1.58440966    -3.02719388     1.52979727
H      0.87459413     1.79825971     0.60218455
H     -0.03382049     1.86780131    -0.91823004
H     -0.88275042     1.82099588     0.63788637
H     -0.03079888    -0.68517052    -2.07914832
H      0.03634936    -3.17173463    -1.01097160
H     -2.00871346    -1.77211185     0.53481970
H     -1.06227210    -2.95528609     1.48283041
H      0.05115660    -0.57711005     2.23062401
H      2.05099962    -1.51425461     0.30946646
H      0.82172661    -3.48783480     1.89458148
      17
Molecule      16692 -1644.43813679   CC1=CC2NC1C2O
C     -0.01633212     1.44193999     0.08489069
C     -0.04490288    -0.04572939     0.00869700
C     -0.04920037    -0.89244984    -1.03378761
C      0.03008623    -2.25969501    -0.36301694
N     -0.88739317    -2.14805430     0.82745800
C      0.02841171    -1.01174480     1.19588244
C      1.18085358    -1.98299008     0.69376109
O      1.52710303    -3.02728076     1.53615206
H      0.88930030     1.79683420     0.59318751
H     -0.04133196     1.89377416    -0.91076555
H     -0.86639869     1.83345696     0.65807134
H     -0.02312680    -0.68258721    -2.09417232
H     -0.01364013    -3.17140429    -0.95893983
H     -1.82016363    -1.82392169     0.56610513
H     -0.01386302    -0.62731032     2.21609759
H      2.09410047    -1.51864258     0.32021669
H      0.68563307    -3.40283087     1.83461861
      16
Molecule      16693 -1577.72760514   CC1=CC2OC1C2O
C     -0.04761306     1.43849177     0.08584808
C     -0.02540662    -0.04763216     0.00218034
C     -0.03194663    -0.89852895    -1.03500757
C      0.05438792    -2.24813885    -0.34235201
O     -0.87589423    -2.08917508     0.79340944
C      0.06138865    -1.02170263     1.17683109
C      1.21244989    -1.98895112     0.69649119
O      1.52007487    -3.03903446     1.54938947
H      0.83372912     1.82234706     0.61490157
H     -0.06823072     1.89316035    -0.90830972
H     -0.92459547     1.79343921     0.64143959
H     -0.04968408    -0.70541208    -2.09782680
H     -0.06037513    -3.18001357    -0.89422464
H     -0.04152880    -0.67408831     2.20486709
H      2.14459278    -1.55087820     0.33426532
H      0.66942032    -3.39614256     1.84176914
      20
Molecule      16694 -1950.15447499   CC1C2CC1C(C)=C2
C     -0.20389398     1.51478764     0.00173352
C      0.02272753     0.00796188     0.00749091
C      1.21050266    -0.59173109    -0.84442222
C      2.14595640    -0.19610337     0.34733644
C      0.88501796    -0.62750597     1.16888820
C      0.79974340    -2.11481670     0.77747075
C      0.52480544    -3.24144323     1.71174377
C      1.01488981    -2.08293728    -0.54410434
H      0.70806629     2.09451528     0.16699974
H     -0.62839788     1.83216135    -0.95763076
H     -0.91982547     1.79544249     0.78282179
H     -0.93071730    -0.50413434    -0.15726168
H      1.40515939    -0.28183833    -1.87177486
H      3.05221392    -0.79100974     0.48227848
H      2.38011252     0.86966154     0.40717194
H      0.74366745    -0.35719864     2.21697175
H     -0.44099199    -3.11656173     2.21891329
H      0.50755846    -4.20045479     1.18544356
H      1.28334835    -3.30306952     2.50312949
H      1.03788276    -2.89486168    -1.25809755
      18
Molecule      16695 -1760.31654537   CC1C2OC1C(C)=C2
C     -0.13721879     1.51028595    -0.00285895
C     -0.01347531    -0.00456331    -0.00984647
C      1.27460397    -0.60582828    -0.67615225
O      2.00988499    -0.22892552     0.53918801
C      0.76668627    -0.64919131     1.18960026
C      0.70874929    -2.15041495     0.83149028
C      0.33807398    -3.26236399     1.74760495
C      1.06200519    -2.10986667    -0.45817805
H      0.81238575     1.97481854     0.27235692
H     -0.43265049     1.88060322    -0.99086302
H     -0.90355451     1.83502807     0.70982078
H     -0.95437875    -0.49233744    -0.28037815
H      1.70967976    -0.23359821    -1.60354050
H      0.66330287    -0.32782290     2.22704640
H     -0.67034489    -3.12390701     2.15858718
H      0.36285720    -4.22830741     1.23549830
H      1.01935755    -3.31507347     2.60638998
H      1.16798052    -2.90261703    -1.18451582
      20
Molecule      16696 -1902.49262078   CC1C2CC(C)C1O2
C     -0.15646451     1.61417932    -0.05170235
C      0.00505998     0.10224654    -0.00657750
C      1.08391186    -0.67645093    -0.80063974
C      2.43262167    -0.09990964    -0.31442357
C      2.16467238    -0.20970393     1.22527449
C      2.43206464     1.02390269     2.08614075
C      0.70631015    -0.71891195     1.11412680
O      0.87822984    -1.78844203     0.12718791
H      0.79341980     2.15231423    -0.05718153
H     -0.70029433     1.90363174    -0.95771041
H     -0.73876852     1.97242978     0.80429944
H     -0.95578670    -0.38426756    -0.19488999
H      0.97386678    -0.94449767    -1.85223438
H      3.27228738    -0.71560596    -0.64351850
H      2.60726476     0.92611190    -0.65299555
H      2.75064340    -1.04076310     1.63006479
H      1.88420743     1.90758415     1.75112782
H      2.15043138     0.83706356     3.12870332
H      3.49804351     1.27494472     2.07761080
H      0.19490806    -1.03207448     2.02612765
      18
Molecule      16697 -1717.40431033   CC1C2CC(O)C1O2
C     -0.27231220     1.62259067    -0.10914120
C      0.00641573     0.13268807     0.00566621
C      1.17339025    -0.58757357    -0.71840785
C      2.45279508     0.13497413    -0.25275272
C      2.12772472     0.13763926     1.27937314
O      2.02891872     1.40790386     1.89849324
C      0.74721362    -0.54752974     1.18869478
O      1.06819871    -1.65131491     0.28725952
H      0.60212314     2.23182456     0.11848823
H     -0.62162816     1.86482093    -1.11935063
H     -1.06377530     1.91506650     0.58910341
H     -0.90057835    -0.44944700    -0.17967796
H      1.10906077    -0.93739298    -1.74929460
H      3.34683919    -0.44182831    -0.49898003
H      2.55860666     1.14792926    -0.65108953
H      2.81758642    -0.51027005     1.83360102
H      2.91698243     1.76236021     2.00067170
H      0.25975016    -0.84311751     2.11761240
      22
Molecule      16698 -2092.25273923   CC1C2CC1C(C)C2
C     -0.12438066     1.57162364    -0.03061637
C      0.01269106     0.05308915    -0.03049625
C      1.14889995    -0.58061541    -0.89609087
C      2.10812434    -0.28471796     0.29400305
C      0.83429543    -0.60090645     1.13046986
C      0.66510356    -2.11469380     0.85424531
C     -0.64783684    -2.73693071     1.32667838
C      0.87103021    -2.08473779    -0.70528994
H      0.82401390     2.09114344     0.13134736
H     -0.53169062     1.92147001    -0.98590698
H     -0.81413248     1.89541495     0.75697602
H     -0.97875008    -0.38303535    -0.19908382
H      1.35889329    -0.23224489    -1.90914002
H      2.97408617    -0.94159743     0.42463095
H      2.42828635     0.75539347     0.35156424
H      0.72583909    -0.27096930     2.16590547
H      1.48952771    -2.65992055     1.32884057
H     -1.51949353    -2.22452849     0.90636347
H     -0.71131757    -3.78883278     1.02696061
H     -0.73327123    -2.69816320     2.41855154
H     -0.02554353    -2.41019756    -1.24379840
H      1.70449237    -2.71340671    -1.03250106
      20
Molecule      16699 -1903.10695256   CC1C2CC1C(C)O2
C     -0.12579999     1.58708035    -0.02065296
C      0.01110751     0.06981883    -0.01998441
C      1.14372838    -0.59556392    -0.85190312
C      2.11992056    -0.25444854     0.29838508
C      0.84470603    -0.59214115     1.13685201
C      0.70601467    -2.08381566     0.77810545
C     -0.59488559    -2.78757610     1.12908341
O      0.89025211    -1.99874467    -0.66407169
H      0.81676994     2.11040223     0.15909538
H     -0.51879864     1.93642067    -0.98190383
H     -0.83038097     1.90645076     0.75516264
H     -0.96846564    -0.37995545    -0.20523098
H      1.33273009    -0.39347008    -1.90604073
H      2.99151226    -0.90404929     0.41125591
H      2.41710289     0.79194513     0.34535672
H      0.73209961    -0.31146918     2.18455462
H      1.54220578    -2.65883681     1.20082971
H     -1.47234993    -2.21959189     0.80919755
H     -0.63082786    -3.76610077     0.64100054
H     -0.65886318    -2.94570704     2.21128546
      20
Molecule      16700 -1906.52876169   CC1C2CC1C(O)C2
C     -0.16964017     1.51848371     0.00939229
C     -0.00025686     0.00447048     0.00548804
C      1.12655482    -0.59973406    -0.89583547
C      2.11481129    -0.29550071     0.26890888
C      0.87041500    -0.62821776     1.14129766
C      0.70033801    -2.12772100     0.85929319
O     -0.58626951    -2.55148768     1.28214208
C      0.90030671    -2.11070203    -0.69947038
H      0.77256035     2.05987441     0.13344435
H     -0.62107070     1.85675648    -0.93005423
H     -0.83599866     1.82757256     0.82226533
H     -0.98052426    -0.46701456    -0.11234912
H      1.30173309    -0.24396314    -1.91268218
H      2.99618728    -0.93764605     0.36837355
H      2.41930155     0.74882232     0.33114025
H      0.78382275    -0.31724147     2.18297739
H      1.47738206    -2.72020399     1.36329724
H     -0.70491264    -3.46542783     1.00607791
H      0.00136696    -2.47537168    -1.20668848
H      1.75337259    -2.71356964    -1.02581261
      20
Molecule      16701 -1905.16392859   CC1CC2CC1C2O
C     -0.14755585     1.50789789     0.03472021
C      0.07439221    -0.00372960     0.05856976
C      1.00400306    -0.56353727    -1.08302965
C      2.03560787    -1.32178365    -0.22885082
C      1.12658859    -2.01965943     0.82865806
C      0.85568861    -0.55008338     1.27488831
C      2.34070778    -0.26097119     0.87623875
O      3.33761182    -0.56307878     1.82292344
H      0.79313234     2.06381721     0.10387414
H     -0.64113602     1.81342998    -0.89425730
H     -0.78341732     1.82654394     0.86810074
H     -0.90556794    -0.49270146     0.01303913
H      0.47039418    -1.21684102    -1.77904017
H      1.46497116     0.24103296    -1.66591937
H      2.83952484    -1.84781818    -0.74536839
H      0.27640543    -2.60650585     0.46785790
H      1.67706828    -2.61747710     1.56025456
H      0.47778092    -0.30226370     2.26838669
H      2.57928669     0.74742042     0.52858049
H      3.16201663    -1.42986153     2.20189434
      18
Molecule      16702 -1718.76977094   CC1CC2OC1C2O
C     -0.17040064     1.51939776     0.01944813
C      0.06989011     0.01091653     0.04151263
C      1.00007713    -0.55407282    -1.09017332
C      2.02096546    -1.26271045    -0.18677247
O      1.16368189    -1.91038017     0.82061451
C      0.88726736    -0.52477442     1.23392210
C      2.36959749    -0.20873748     0.89572824
O      3.29600257    -0.62615293     1.85791781
H      0.76738034     2.08453814     0.02451895
H     -0.72476628     1.81075754    -0.87839059
H     -0.75664261     1.83907892     0.88793225
H     -0.89306369    -0.50857051     0.02729172
H      0.48727447    -1.25289919    -1.75393357
H      1.45602156     0.23345502    -1.69885891
H      2.77017946    -1.92315737    -0.62430860
H      0.48463012    -0.43418668     2.24380153
H      2.65070205     0.79963402     0.58440013
H      3.02512744    -1.51774696     2.11544780
      18
Molecule      16703 -1716.52014949   CC1OC2CC1C2O
C     -0.09334126     1.51181240    -0.02063051
C      0.08406546     0.00540021     0.07779214
O      0.94735952    -0.49530314    -0.98733612
C      1.91340033    -1.26317376    -0.25685111
C      1.07883703    -2.02355227     0.79981812
C      0.83407929    -0.56008197     1.29456174
C      2.31277301    -0.27818467     0.88417029
O      3.21028073    -0.75596731     1.85995900
H      0.84317891     2.05152307     0.14147063
H     -0.46872401     1.77692160    -1.01349038
H     -0.82372878     1.85414515     0.72046983
H     -0.90038286    -0.47312201    -0.02151915
H      2.61958824    -1.72832155    -0.94484864
H      0.22003050    -2.59406321     0.43879665
H      1.68705635    -2.60174651     1.49216247
H      0.45657412    -0.32164081     2.28810119
H      2.56740101     0.73735910     0.55872323
H      4.09336090    -0.75124630     1.47718790
      16
Molecule      16704 -1535.50751304   OC1C2CC(O)C1O2
O      0.13200651     1.54150670     0.12368747
C      0.03327665     0.13290684     0.06802642
C      0.05419337    -0.63068184     1.40652953
C     -1.03554734     0.04263964     2.25533145
C     -2.14928910     0.10960215     1.15358596
O     -2.61894511     1.39640956     0.82398634
C     -1.34569570    -0.58079864     0.02184149
O     -0.69888207    -1.68616594     0.72030420
H      0.30269122     1.87396237    -0.76277700
H      0.73191856    -0.30880461    -0.64713630
H      0.97473621    -0.97125797     1.87923092
H     -1.31033727    -0.57968566     3.10890304
H     -0.76089237     1.03908702     2.61028562
H     -3.02565238    -0.48328637     1.42258120
H     -1.83507195     1.91883107     0.60723140
H     -1.86073158    -0.85953552    -0.89694024
      18
Molecule      16705 -1720.15970441   OC1C2CC1C(O)C2
O     -0.01518837     1.38851177    -0.10177370
C      0.04675268    -0.02021030    -0.02833656
C      0.11727947    -0.61936666     1.41403705
C     -1.39986331    -0.27820677     1.51716045
C     -1.37842942    -0.63575628     0.00056221
C     -1.06439911    -2.13561925     0.03495373
O     -0.64992272    -2.56741909    -1.25136666
C      0.07883563    -2.12719592     1.11484433
H      0.86223596     1.73196115     0.09279215
H      0.74209003    -0.42912177    -0.77107064
H      0.84656590    -0.26341049     2.14446990
H     -2.01753635    -0.88989480     2.18189904
H     -1.58359396     0.78124669     1.68412543
H     -2.14960726    -0.30714881    -0.69494744
H     -1.93608010    -2.71585605     0.36828523
H     -0.41120594    -3.49749975    -1.19202079
H      1.01216717    -2.50305544     0.68282378
H     -0.16201230    -2.72567786     1.99836424
      18
Molecule      16706 -1791.94741518   CC1CC2CC1C2=O
C     -0.08369581     1.52528311     0.01789300
C      0.05525532     0.00444030     0.04630161
C      0.99663886    -0.58264985    -1.07542737
C      2.02942034    -1.33332326    -0.20620548
C      1.10460868    -2.01674639     0.85740364
C      0.78099839    -0.55015351     1.29906555
C      2.25228249    -0.30005759     0.91591346
O      3.18184481     0.29393219     1.37568866
H      0.89309790     2.01529164     0.09648626
H     -0.55062074     1.85698965    -0.91544964
H     -0.70330158     1.88329669     0.84701818
H     -0.93974285    -0.44808150    -0.02267612
H      0.46810306    -1.25885052    -1.75288124
H      1.45749319     0.20584397    -1.67790490
H      2.85174417    -1.84908058    -0.69757384
H      0.26575122    -2.59760568     0.46565068
H      1.65364826    -2.58672008     1.60879458
H      0.37906473    -0.29965265     2.27905862
      17
Molecule      16707 -1663.96309392   CC1CC2NC1C2=O
C     -0.06595857     1.54332413     0.03258870
C      0.06008542     0.02053968     0.03000317
C      1.00966304    -0.56734389    -1.08241477
C      1.99648899    -1.34953538    -0.17859412
N      1.13148099    -1.98472290     0.87406201
C      0.77451248    -0.58229521     1.27457130
C      2.24934855    -0.29168894     0.91940858
O      3.14988081     0.37308577     1.32308457
H      0.91482928     2.02350624     0.11783114
H     -0.53438518     1.89983042    -0.89026585
H     -0.67940896     1.88782893     0.87196694
H     -0.93869375    -0.42374829    -0.04787693
H      0.48969127    -1.23187701    -1.77823970
H      1.50217806     0.21538556    -1.66814737
H      2.78304183    -1.94821321    -0.63437616
H      0.33585881    -2.47957273     0.46846067
H      0.34307824    -0.41748705     2.26078942
      16
Molecule      16708 -1599.78017041   CC1CC2OC1C2=O
C     -0.09051788     1.54446203     0.01674586
C      0.05116294     0.02344390     0.02399449
C      0.99539633    -0.56938215    -1.08736973
C      1.99124650    -1.30768097    -0.17581557
O      1.11336834    -1.91597832     0.83075828
C      0.79184102    -0.54953209     1.25303869
C      2.27752102    -0.26646836     0.93116016
O      3.21076489     0.29024568     1.41617198
H      0.88499718     2.03810660     0.08911280
H     -0.56945146     1.88647525    -0.90579468
H     -0.70195926     1.89046373     0.85690862
H     -0.93588598    -0.44416815    -0.03343552
H      0.47779578    -1.26235770    -1.75373740
H      1.47770898     0.20447026    -1.69253871
H      2.73646276    -1.98070831    -0.59447492
H      0.34882955    -0.47287934     2.24418531
      16
Molecule      16709 -1599.08865497   CC1OC2CC1C2=O
C     -0.04860804     1.50854820    -0.02159571
C      0.05510076    -0.00374159     0.07728011
O      0.90872468    -0.53148334    -0.99092980
C      1.91848310    -1.25367904    -0.27431505
C      1.10898589    -2.01306696     0.81498549
C      0.78855104    -0.55987156     1.31416207
C      2.25132332    -0.28056182     0.88255785
O      3.20248016     0.27941605     1.33330199
H      0.92853539     1.98314811     0.10785832
H     -0.44086688     1.79210245    -1.00224034
H     -0.72828653     1.89678307     0.74437213
H     -0.93924358    -0.45639744    -0.02930940
H      2.63634438    -1.70422642    -0.95431203
H      0.26368686    -2.59579740     0.44398452
H      1.72396478    -2.58951481     1.50840097
H      0.39670266    -0.32664991     2.30096020
      17
Molecule      16710 -1657.24435003   CN1CC2CC1C2=O
C      0.04456407     1.44956221    -0.07509279
N     -0.00089509     0.00872114     0.09926766
C     -1.36894165    -0.55165556     0.32743053
C     -1.12270233    -1.40551828     1.59115265
C     -0.29047462    -0.39975943     2.46201866
C      0.72964184    -0.50655437     1.27371902
C      0.26762995    -1.98146147     1.24674070
O      0.77253966    -3.05949925     1.18171490
H      1.07826411     1.76561293    -0.24779134
H     -0.53893543     1.72135667    -0.96064884
H     -0.35260425     2.02748952     0.77977276
H     -2.10773374     0.23828198     0.51666308
H     -1.70672651    -1.14310687    -0.53018129
H     -1.94142660    -2.00822052     1.97763929
H     -0.74316068     0.57890296     2.63289798
H      0.07377481    -0.82973628     3.39676756
H      1.77127370    -0.19908842     1.33005115
      16
Molecule      16711 -1604.69356955   OC1CC2CC1C2=O
O     -0.08416508     1.39999270     0.00404237
C     -0.03127984    -0.01322813     0.01843314
C      0.47525221    -0.62226511     1.38102869
C     -0.80591193    -1.34762177     1.83990594
C     -1.25360479    -2.02747990     0.50070084
C     -1.46757191    -0.56010396    -0.00330866
C     -1.88607315    -0.31217408     1.46274090
O     -2.77471514     0.25019034     2.02559784
H      0.81642759     1.73847977     0.02713682
H      0.54894841    -0.39039036    -0.83468524
H      1.31062476    -1.31590482     1.24902979
H      0.78338008     0.17412139     2.06396829
H     -0.80450421    -1.86441801     2.79711362
H     -0.49104231    -2.61265443    -0.01945488
H     -2.18381587    -2.59117401     0.58213590
H     -2.09466274    -0.30041408    -0.85245313
      15
Molecule      16712 -1476.03028304   OC1CC2NC1C2=O
O     -0.10901276     1.41330227     0.00766331
C     -0.01949563     0.00409390     0.02734687
C      0.47572602    -0.60438432     1.39388663
C     -0.81185775    -1.35867675     1.79714458
N     -1.28156833    -1.99201353     0.51467984
C     -1.44700514    -0.59153045     0.00272170
C     -1.88943832    -0.30014015     1.45770624
O     -2.72056956     0.32873592     2.02628204
H      0.78052424     1.77980888     0.01770916
H      0.57055707    -0.36571342    -0.82295970
H      1.32014649    -1.29030122     1.27725057
H      0.75994363     0.18697820     2.09391954
H     -0.82393417    -1.95760450     2.70582030
H     -0.53191821    -2.49264448     0.03542560
H     -2.06768800    -0.41881760    -0.87355731
      14
Molecule      16713 -1411.67228439   OC1CC2OC1C2=O
O     -0.09514770     1.41389355     0.01218662
C     -0.00432399     0.00472192     0.02451805
C      0.48975676    -0.61257021     1.38405560
C     -0.81317615    -1.31461817     1.79376868
O     -1.23252672    -1.92852071     0.52550344
C     -1.43432744    -0.57014333     0.02551314
C     -1.90718044    -0.26624831     1.46881877
O     -2.80685997     0.27846351     2.02031497
H      0.79371462     1.78003608    -0.02219520
H      0.57097203    -0.37281072    -0.82907522
H      1.29854748    -1.33485608     1.25347535
H      0.80403224     0.16689181     2.08365111
H     -0.84063506    -1.98170677     2.65260339
H     -2.05161950    -0.49016820    -0.86561582
      16
Molecule      16714 -1690.26264327   C#CC1=CC2CC2C1
C      0.06983773    -1.16977608     0.08876047
C     -0.01400826     0.03231627     0.04584429
C     -0.04997274     1.44461553    -0.01106962
C     -1.14741211     2.22433061    -0.03104929
C     -0.80781074     3.66891107    -0.00311924
C     -0.07063231     4.13321401     1.24330005
C      0.71464780     3.72207606     0.02879309
C      1.22542348     2.28558180    -0.04730573
H      0.12583844    -2.22913870     0.12578941
H     -2.16408603     1.85020040    -0.03131332
H     -1.41109873     4.38332548    -0.55176322
H     -0.10311014     5.19329585     1.47269096
H     -0.08526898     3.47929702     2.10956188
H      1.24985241     4.49143295    -0.51455908
H      1.89909495     2.02943442     0.77875395
H      1.78183274     2.09928723    -0.97426283
      15
Molecule      16715 -1564.04287864   C#CC1=CC2NC2C1
C      0.07289161    -1.17025799     0.08105293
C     -0.01576296     0.03128920     0.04072365
C     -0.05787900     1.44341756    -0.01694491
C     -1.15923270     2.21632187    -0.04518219
C     -0.79721908     3.65763052    -0.02080731
N     -0.06229400     4.03981118     1.22467521
C      0.69184180     3.71476643    -0.00184118
C      1.21812641     2.28624542    -0.03474249
H      0.13319904    -2.22946128     0.12053677
H     -2.17630711     1.84608634    -0.04666691
H     -1.41536830     4.40305045    -0.50872245
H     -0.09686491     5.05436481     1.31621129
H      1.24107559     4.50351422    -0.50422798
H      1.85573861     2.06260403     0.82686759
H      1.80632043     2.08756136    -0.93867460
      14
Molecule      16716 -1501.62513926   C#CC1=CC2OC2C1
C      0.07231202    -1.17314290     0.07511464
C     -0.01542332     0.02839758     0.03594291
C     -0.05909706     1.43994438    -0.02279630
C     -1.16041383     2.21468711    -0.04515628
C     -0.78509057     3.65432024    -0.00903355
O     -0.05347156     4.02113938     1.18691875
C      0.68842410     3.70992001     0.00861442
C      1.21623767     2.28343452    -0.03851048
H      0.13251429    -2.23246337     0.11341733
H     -2.17913260     1.85057365    -0.04980972
H     -1.42273000     4.43259987    -0.41564386
H      1.26026445     4.52949008    -0.41787535
H      1.86085202     2.05522147     0.81694717
H      1.80132757     2.09800885    -0.94685765
      13
Molecule      16717 -1387.83759223   C#CC1=NC2CC2O1
C      0.09312350    -1.13017927     0.05253535
C      0.00218879     0.06750564     0.02636613
C     -0.09143615     1.48462503    -0.00549265
N     -1.17231403     2.17045387    -0.01221641
C     -0.77099820     3.55226482     0.00639793
C      0.02387478     3.99838590     1.22075683
C      0.75224671     3.53335154    -0.00270732
O      1.10098591     2.16025014    -0.04105396
H      0.16484430    -2.18996680     0.07445152
H     -1.39951062     4.25287496    -0.52878021
H      0.05238230     5.06523648     1.41239024
H      0.01432224     3.36532310     2.10163557
H      1.42287259     4.15736776    -0.57819416
      15
Molecule      16718 -1607.10571595   N#CC1=CC2CC2C1
N      0.04479037    -1.12318908     0.13905084
C     -0.01088633     0.03328772     0.08389975
C     -0.03542779     1.45044427     0.00893026
C     -1.14137770     2.21496819    -0.01992434
C     -0.81055978     3.65909040    -0.00836790
C     -0.07128987     4.13467013     1.23402631
C      0.71395591     3.72220305     0.02295826
C      1.23774719     2.28854363    -0.03922021
H     -2.15422918     1.83074987    -0.02123114
H     -1.42362190     4.36366854    -0.55770408
H     -0.11697602     5.19568194     1.45455826
H     -0.08110158     3.48765006     2.10529177
H      1.24281529     4.48901673    -0.52942312
H      1.91357631     2.04793556     0.78924347
H      1.79219478     2.09521191    -0.96523261
      14
Molecule      16719 -1478.13306727   N#CC1=CC2CN2C1
N      0.05374957    -1.12620389     0.11738987
C     -0.01231188     0.03005062     0.07345255
C     -0.03804372     1.44612626     0.00971843
C     -1.12642844     2.23071113     0.01637851
C     -0.72408453     3.65710100     0.02377306
C      0.07576465     4.07544636     1.21617695
N      0.75999853     3.69974625    -0.01960805
C      1.22594264     2.29979346    -0.06490775
H     -2.15279592     1.88805670     0.03018805
H     -1.27678367     4.38623911    -0.56100034
H      0.15463383     5.12917562     1.46797151
H      0.09792639     3.39088021     2.06157155
H      1.92221642     2.09528603     0.75583178
H      1.76483031     2.12293228    -1.00297768
      14
Molecule      16720 -1480.41845676   N#CC1=CC2NC2C1
N      0.04968335    -1.12389228     0.12624515
C     -0.01098154     0.03225328     0.07725892
C     -0.04263466     1.45023107     0.00318588
C     -1.15264164     2.20618975    -0.03377915
C     -0.79947095     3.64988020    -0.02700524
N     -0.06426567     4.03905604     1.21368370
C      0.69145277     3.71527214    -0.00845271
C      1.23088845     2.29021342    -0.02767965
H     -2.16582335     1.82550642    -0.03622443
H     -1.42598613     4.38462511    -0.51909112
H     -0.10889676     5.05263683     1.30740635
H      1.23502417     4.50290379    -0.51794349
H      1.87138346     2.08255483     0.83546645
H      1.81650014     2.08440135    -0.93108455
      13
Molecule      16721 -1417.20566289   N#CC1=CC2OC2C1
N      0.05174740    -1.12762757     0.11382611
C     -0.01011245     0.02839280     0.06715715
C     -0.04380524     1.44631078    -0.00692429
C     -1.15391456     2.20345195    -0.03680026
C     -0.78836635     3.64746156    -0.01599489
O     -0.06028246     4.01821290     1.17645398
C      0.68680545     3.70983288     0.00261142
C      1.22831990     2.28750524    -0.03359291
H     -2.16841020     1.82773833    -0.04182476
H     -1.43339909     4.41627479    -0.42742775
H      1.25279350     4.53113104    -0.42706010
H      1.87673922     2.07262842     0.82221486
H      1.81010872     2.09814318    -0.94277567
      13
Molecule      16722 -1368.32706782   N#CC1=NC2CC2N1
N      0.08691042    -1.10627537     0.02756527
C     -0.00128459     0.04623550     0.03757792
C     -0.05548544     1.47932875     0.02717447
N     -1.15354030     2.15161365    -0.01027314
C     -0.79102211     3.53750935     0.00320265
C     -0.04395799     4.06258669     1.21305660
C      0.75818466     3.59537678     0.03736540
N      1.12676086     2.20313119     0.08061849
H     -1.43358451     4.20695170    -0.55619151
H     -0.09632310     5.13429162     1.36729242
H     -0.03721682     3.46325344     2.11733451
H      1.38792139     4.25936418    -0.54104837
H      1.94593481     1.86852817    -0.40363210
      12
Molecule      16723 -1300.37783248   N#CC1=NC2CC2O1
N      0.08217842    -1.08673812     0.07428875
C      0.00466906     0.06546408     0.04361778
C     -0.08341325     1.49448826     0.00593151
N     -1.17035775     2.16252665    -0.00427624
C     -0.77664174     3.54795546     0.00460529
C      0.02054061     3.99908658     1.21461961
C      0.75077767     3.53582941    -0.00500120
O      1.10396642     2.15873659    -0.03591847
H     -1.41273021     4.23938864    -0.53238112
H      0.04137419     5.06685007     1.40038336
H      0.01448318     3.37113337     2.09905023
H      1.42084701     4.15445832    -0.58600867
      18
Molecule      16724 -1816.42216700   C#CC1CC2CC2C1
C      0.57464969    -0.90522438     0.83951488
C      0.28013176     0.18357176     0.42079991
C     -0.08914076     1.49391290    -0.10495077
C     -0.91494574     2.34949254     0.91216857
C      0.08334804     3.29049905     1.56676788
C      1.36192291     2.70168660     2.11152804
C      1.34436894     3.31032755     0.73041520
C      1.15008606     2.38193785    -0.45741550
H      0.83445676    -1.86615379     1.20892778
H     -0.68517670     1.32261547    -1.00769443
H     -1.66148168     2.93620657     0.36495431
H     -1.45279565     1.71396864     1.62131809
H     -0.29938266     4.19773912     2.02142600
H      1.86809238     3.26526583     2.88811218
H      1.44764871     1.62567220     2.21527051
H      1.89211873     4.23219936     0.56792406
H      2.02624284     1.76863275    -0.68604845
H      0.92350911     2.97680019    -1.34949091
      16
Molecule      16725 -1623.65878823   C#CC1CC2CC2O1
C      0.60772473    -0.88813434     0.56878674
C      0.25285392     0.22251029     0.27561085
C     -0.21071136     1.56210343    -0.09757799
C     -0.93252290     2.30575417     1.07086311
C      0.11408994     3.28274068     1.57678986
C      1.49351672     2.73147831     1.90202737
C      1.19317246     3.28941151     0.53621948
O      0.87706990     2.40231521    -0.50846080
H      0.92877997    -1.86807397     0.82337885
H     -0.87097996     1.46303254    -0.96639597
H     -1.79419503     2.85695126     0.68242113
H     -1.29034234     1.60004742     1.82380146
H     -0.22184498     4.19233632     2.06013986
H      2.11881572     3.33306823     2.55355912
H      1.62346206     1.66066396     2.01040303
H      1.68483880     4.18131229     0.16673309
      16
Molecule      16726 -1629.15451616   C#CC1CC2OC2C1
C      0.10914942    -1.20164031     0.13197232
C      0.05042181    -0.00220361     0.07153000
C     -0.01083520     1.45037391     0.01322445
C     -0.70618266     2.11326133     1.24973804
C      0.02335476     3.43139447     1.44278788
O      1.31096903     3.26860415     2.04883612
C      1.24983176     3.45046517     0.62935239
C      1.38411167     2.14576339    -0.13660476
H      0.15967406    -2.26093018     0.18330482
H     -0.60034781     1.72936688    -0.86908712
H     -1.77463631     2.25595245     1.06731311
H     -0.59732276     1.49322868     2.14353625
H     -0.51536943     4.33133107     1.72997984
H      1.70436865     4.36584613     0.25778448
H      2.17843640     1.53638907     0.30257350
H      1.62839521     2.30886655    -1.18967442
      14
Molecule      16727 -1431.84734133   C#CC1OC2CC2O1
C      0.39199768    -0.87978409     0.59434460
C      0.16989464     0.25080996     0.25431161
C     -0.13343195     1.61328992    -0.21404162
O     -0.90960021     2.33257313     0.73691956
C     -0.05342236     3.24802518     1.37894885
C      1.21612164     2.72020177     2.01845781
C      1.21695465     3.26412230     0.60302107
O      1.05350672     2.35744727    -0.46211730
H      0.59216761    -1.87707824     0.90140550
H     -0.70377721     1.55612384    -1.14901729
H     -0.58422730     4.11427302     1.75195480
H      1.67138082     3.34941855     2.77687902
H      1.32534698     1.65378443     2.17516202
H      1.77505745     4.14416800     0.31093645
      17
Molecule      16728 -1735.16220080   N#CC1CC2CC2C1
N      0.69784678    -0.81460782     1.02743529
C      0.37027934     0.19010047     0.55722665
C     -0.04962870     1.45494234    -0.04590036
C     -0.90368594     2.32393097     0.93329539
C      0.06743185     3.32122802     1.54365480
C      1.36175807     2.79489962     2.11324535
C      1.32853955     3.34097472     0.70703993
C      1.16533559     2.35632532    -0.43927511
H     -0.63392995     1.19325900    -0.93285816
H     -1.66508380     2.85853514     0.35551881
H     -1.42491329     1.70569053     1.66959563
H     -0.34437082     4.23521973     1.95642935
H      1.84954125     3.40813097     2.86302254
H      1.48416661     1.72881500     2.27250777
H      1.84892762     4.26955473     0.50142239
H      2.05955963     1.76023593    -0.64195435
H      0.91735454     2.89893487    -1.35766400
      16
Molecule      16729 -1608.19256235   N#CC1CC2CC2N1
N      0.76888046    -0.79528479     0.88950113
C      0.36727225     0.21544773     0.49518278
C     -0.11460682     1.49833974    -0.05197420
C     -0.92822757     2.31184518     0.99808533
C      0.07219122     3.30787422     1.56064321
C      1.41425965     2.79656116     2.04351256
C      1.24943158     3.31878324     0.63100160
N      0.97424990     2.40317295    -0.45956605
H     -0.73600323     1.24868054    -0.91963313
H     -1.73118128     2.84818667     0.48421991
H     -1.38431893     1.65837353     1.74556941
H     -0.31673843     4.22721015     1.98164725
H      1.94859672     3.42833730     2.74541246
H      1.55588867     1.73339687     2.20482881
H      1.74227801     4.23772856     0.33328297
H      1.79359011     1.88780116    -0.76314380
      15
Molecule      16730 -1540.82691081   N#CC1CC2CC2O1
N      0.73552851    -0.81155484     0.69450972
C      0.34332103     0.22406040     0.36367353
C     -0.18028011     1.53756353    -0.06455491
C     -0.92022557     2.27977693     1.09078617
C      0.10180225     3.29852709     1.56441252
C      1.49840793     2.79558863     1.89309144
C      1.17508214     3.31119373     0.51790883
O      0.87394108     2.38475296    -0.50458379
H     -0.83793592     1.35763836    -0.92096729
H     -1.79913858     2.79187012     0.68932560
H     -1.25453990     1.58313131     1.86285202
H     -0.25966438     4.20934578     2.02568057
H      2.11003846     3.43204684     2.52355135
H      1.66566160     1.73348934     2.03481491
H      1.63791020     4.20362449     0.11589953
      16
Molecule      16731 -1607.54811012   N#CC1CC2CN2C1
N      0.64801993    -0.89345326     0.90142759
C      0.34132179     0.14535885     0.49499218
C     -0.03974074     1.45528755    -0.02679016
C     -0.82864081     2.31495757     1.00627468
C      0.21073492     3.26322500     1.58131392
C      1.50096030     2.69245238     2.04644099
N      1.40371739     3.31319575     0.71553206
C      1.19362483     2.36046758    -0.37735612
H     -0.64179263     1.27626514    -0.92179318
H     -1.60233925     2.88614948     0.48436322
H     -1.32261775     1.70101499     1.76299655
H     -0.13875287     4.21058706     1.98120196
H      2.10891785     3.24898897     2.75327864
H      1.59982369     1.61265013     2.12131033
H      2.09751224     1.77686908    -0.56808183
H      0.96154899     2.93376288    -1.28005665
      16
Molecule      16732 -1609.33776713   N#CC1CC2NC2C1
N      0.04376268    -1.15641961     0.03533227
C      0.01689353    -0.00072098     0.02238949
C     -0.01347800     1.45834695     0.01120365
C     -0.68626989     2.08540255     1.27437466
C      0.01066888     3.43036467     1.43700220
N      1.33395934     3.31077638     2.08043941
C      1.24908836     3.44979517     0.61317309
C      1.39756406     2.11809231    -0.11181658
H     -0.60008046     1.76211150    -0.86344616
H     -1.76405745     2.18838140     1.12855944
H     -0.51923179     1.46221817     2.15627291
H     -0.57896969     4.32479910     1.60874170
H      1.59389697     4.20448598     2.49222790
H      1.61574050     4.35923082     0.14876705
H      2.15983721     1.50424262     0.37412012
H      1.67715440     2.24237190    -1.16056744
      15
Molecule      16733 -1549.36668718   N#CC1CC2OC2C1
N      0.68187271    -0.88913068     1.00346470
C      0.37740560     0.13731316     0.56802854
C     -0.03489325     1.40927602    -0.02426748
C     -0.88306098     2.26837915     0.96846097
C      0.11876453     3.22599721     1.57780269
O      1.31280087     2.58103058     2.03628475
C      1.34154681     3.24490891     0.76728905
C      1.19098541     2.30046267    -0.40631380
H     -0.62113868     1.16488274    -0.91441356
H     -1.64367644     2.83446227     0.41956811
H     -1.39337492     1.65104418     1.71141551
H     -0.21585461     4.07486324     2.16819106
H      1.99723672     4.10909223     0.70125950
H      2.08706488     1.70488090    -0.59559550
H      0.96943978     2.87489599    -1.31252221
      13
Molecule      16734 -1347.59352745   N#CC1OC2CC2O1
N      0.48197324    -0.80233755     0.73525648
C      0.22570973     0.25508958     0.34769277
C     -0.12723667     1.60269006    -0.18830638
O     -0.90920683     2.31871528     0.74143722
C     -0.05953240     3.25951174     1.36802987
C      1.22065303     2.75890361     2.00357333
C      1.20499405     3.27761026     0.58086574
O      1.03714742     2.34657137    -0.47016100
H     -0.70003476     1.46319174    -1.11167800
H     -0.60505341     4.12168732     1.72709549
H      1.67222698     3.41127992     2.74399615
H      1.35238600     1.69963874     2.19083987
H      1.75004644     4.15539453     0.26105222
      16
Molecule      16735 -1666.46120911   O=CC1=CC2CC2C1
O     -0.05438713    -0.00529316     0.10834285
C      0.01994961     1.20465442     0.06069902
C      1.27186489     1.95120731    -0.01084699
C      1.35965492     3.29485185    -0.04089929
C      2.76438426     3.75993405    -0.03756742
C      3.56242944     3.35743637     1.19727630
C      3.60463291     2.48102568    -0.01874221
C      2.63927206     1.29695454    -0.07750461
H     -0.89658180     1.83739799     0.06017675
H      0.50758919     3.96721171    -0.03930637
H      3.05085093     4.65727542    -0.57336180
H      4.44693613     3.94611724     1.41609814
H      3.00860832     3.02728826     2.07040742
H      4.53251227     2.42905474    -0.57534373
H      2.78963239     0.58384141     0.74042725
H      2.74767533     0.72523340    -1.00681197
      15
Molecule      16736 -1537.41953440   O=CC1=CC2CN2C1
O     -0.04113672    -0.01129098     0.06703819
C      0.01683538     1.19921998     0.02466045
C      1.26665217     1.95320830    -0.02680731
C      1.37860987     3.29211707    -0.00692559
C      2.80456198     3.68816478     0.00348273
C      3.58274751     3.19612450     1.18396144
N      3.61032095     2.43771708    -0.06185198
C      2.64106605     1.31611184    -0.11122093
H     -0.90576475     1.82125316     0.01325616
H      0.55509485     3.99681683     0.01137834
H      3.14480103     4.55067338    -0.56194768
H      4.52254067     3.67716272     1.44107426
H      3.01441105     2.80713398     2.02666671
H      2.82875149     0.60541157     0.70055495
H      2.76791821     0.76710142    -1.05116812
      15
Molecule      16737 -1539.74696702   O=CC1=CC2NC2C1
O     -0.04927712    -0.00513484     0.14355539
C      0.01578264     1.20385687     0.08697693
C      1.26673774     1.95684511     0.00108280
C      1.34566776     3.29883897    -0.04428586
C      2.76305961     3.74343205    -0.06071909
N      3.49218177     3.31245880     1.17239520
C      3.58504017     2.49411805    -0.04945783
C      2.63500203     1.30136434    -0.05280579
H     -0.90350448     1.83165294     0.08702270
H      0.49712510     3.97401054    -0.04082751
H      3.06634013     4.66067112    -0.55227811
H      4.33918948     3.87386004     1.24869092
H      4.53607468     2.43499997    -0.56729264
H      2.80007842     0.63986925     0.80332715
H      2.74346969     0.69044259    -0.95633497
      14
Molecule      16738 -1476.81780743   O=CC1=CC2OC2C1
O     -0.04654414    -0.00834763     0.13228590
C      0.01093117     1.20030264     0.07562327
C      1.26163865     1.95796693    -0.01043453
C      1.34119308     3.30030976    -0.04753294
C      2.76636161     3.73479802    -0.04891970
O      3.47231505     3.29909247     1.13454319
C      3.57629621     2.49644653    -0.04041370
C      2.63001082     1.30360769    -0.06087142
H     -0.91029843     1.82419531     0.07487552
H      0.49654759     3.97964678    -0.04503097
H      3.09061998     4.68446496    -0.46139603
H      4.56829812     2.43720905    -0.47916976
H      2.79272686     0.63202746     0.78826653
H      2.75068398     0.70324116    -0.96967160
      15
Molecule      16739 -1539.78712762   O=CC1=CN2CC2C1
O     -0.08561004    -0.03094914     0.09623905
C     -0.02001348     1.18002021     0.04174566
C      1.22580091     1.92969911    -0.01061275
C      1.32930583     3.27200849    -0.01221280
N      2.65215264     3.76935429    -0.07920045
C      3.41494165     3.46790844     1.16687708
C      3.50291814     2.54424452     0.01043616
C      2.60869920     1.30671123    -0.04971274
H     -0.94026561     1.80609012     0.03304818
H      0.51626242     3.98853109     0.02727716
H      4.23038928     4.15432429     1.37125557
H      2.83406704     3.16098431     2.03229532
H      4.40112435     2.57037946    -0.59740327
H      2.76956573     0.60192497     0.77263263
H      2.77029540     0.74695554    -0.97757567
      14
Molecule      16740 -1431.97347073   O=CC1=NC2CC2N1
O     -0.81877387     1.25263973     0.17046276
C      0.27710815     0.86475691    -0.16250811
C      1.47307651     1.73225694    -0.14539061
N      2.65746865     1.30258922    -0.44393845
C      3.55083550     2.40729399    -0.27702575
C      3.33500552     3.64485732    -1.12909990
C      2.69456820     3.60935581     0.22539315
N      1.37861951     3.04199031     0.24785219
H      0.48317448    -0.17449650    -0.48123600
H      4.55539938     2.17454294     0.05686370
H      4.20140162     4.28712438    -1.23972724
H      2.69975252     3.56775344    -2.00519045
H      2.96140946     4.30274947     1.01384389
H      0.61678116     3.37138198     0.81661125
      13
Molecule      16741 -1360.44931395   O=CC1=NC2CC2O1
O     -0.09455969     0.03580646    -0.08497492
C      0.04229240     1.22867121    -0.03593282
C      1.36783400     1.91361385    -0.00839434
N      2.52140517     1.36755514     0.02096763
C      3.47505292     2.44181076     0.01492684
C      3.43831659     3.35154477    -1.20045619
C      2.64022514     3.72568123     0.00708825
O      1.29591148     3.27866436     0.02812936
H     -0.81339972     1.93333259     0.00005126
H      4.39887251     2.28446231     0.55683627
H      4.32934855     3.94260384    -1.37950841
H      2.92356035     3.00154121    -2.08886324
H      2.79918177     4.62977906     0.57937768
      18
Molecule      16742 -1790.23431433   O=CC1CC2CC2C1
O     -0.63511045     0.57949959     0.02177319
C     -0.10886866     1.66222011     0.05309753
C      1.38527023     1.89444341    -0.00315216
C      1.79651684     2.77768156    -1.22720132
C      2.21260539     4.13319069    -0.67684070
C      1.21685849     4.88924833     0.16721316
C      2.28183839     4.05140905     0.83006487
C      1.91104550     2.64237239     1.26655230
H     -0.72781805     2.58736884     0.12852482
H      1.83374212     0.90126408    -0.07743409
H      2.64176187     2.30829114    -1.74000242
H      0.98818664     2.85250346    -1.96488547
H      2.94038902     4.70580191    -1.24106781
H      1.32854265     5.96671465     0.22054175
H      0.18323585     4.55826626     0.19677464
H      3.06101250     4.56329637     1.38392980
H      1.17394569     2.63303680     2.07879451
H      2.79727887     2.12446843     1.64614776
      16
Molecule      16743 -1600.73272978   O=CC1CC2CC2O1
O     -0.29105015     0.58947029     1.17043376
C      0.55455703     0.73579882     0.32679604
C      1.24733585     2.06226138     0.01660552
C      1.49759074     2.93804458     1.26607435
C      2.97671207     2.72418050     1.55040005
C      3.46781614     1.28989863     1.64960808
C      3.52522639     2.03018457     0.33884261
O      2.50501116     1.81617464    -0.60923395
H      0.89466326    -0.09770785    -0.32731698
H      0.60680692     2.56699233    -0.72052881
H      1.31078841     3.99228193     1.04432654
H      0.82926124     2.63424477     2.07606189
H      3.52434591     3.50684737     2.06111862
H      4.40864498     1.12534038     2.16425717
H      2.74940614     0.48717243     1.78186640
H      4.46960015     2.26932403    -0.13459633
      17
Molecule      16744 -1664.98279680   O=CC1CC2CN2C1
O     -0.77818656     1.58405609     0.74093754
C     -0.03848729     1.57061794    -0.20932508
C      1.44589594     1.88797262    -0.18133615
C      1.85893527     2.90260798    -1.28269493
C      2.03644145     4.21200982    -0.52925179
C      0.95374587     4.65000073     0.38889438
N      2.14206717     3.96769260     0.92185563
C      1.94591038     2.52257196     1.13976233
H     -0.41729236     1.28857714    -1.21994855
H      1.93255455     0.92158318    -0.36998671
H      2.80873670     2.60856778    -1.73911575
H      1.12125641     2.96864691    -2.09043299
H      2.71925577     4.94658263    -0.94704922
H      0.87537395     5.69738828     0.66602875
H      0.00484897     4.12034114     0.38021854
H      1.23981817     2.34740260     1.95548301
H      2.91359544     2.09836640     1.42358854
      17
Molecule      16745 -1668.86896294   O=CC1CC2NC2C1
O     -0.66342754     0.65921802     0.02465138
C     -0.08707557     1.71804010     0.05463997
C      1.42358462     1.85855492    -0.00511922
C      1.87062234     2.72544093    -1.22633279
C      2.16888832     4.09983166    -0.66126051
N      1.05967995     4.63564419     0.15930061
C      2.23459509     4.02093501     0.81691628
C      1.98102707     2.59290130     1.25694772
H     -0.63479418     2.68029088     0.12945692
H      1.82008102     0.84333653    -0.07687576
H      2.77940323     2.30370078    -1.66862850
H      1.10941353     2.75336804    -2.01341732
H      2.78272927     4.79327519    -1.22698175
H      1.13572971     5.64815954     0.20996663
H      2.89934815     4.65324719     1.39656319
H      1.29261193     2.53342181     2.10680565
H      2.92339042     2.13084967     1.56973021
      16
Molecule      16746 -1607.33726694   O=CC1CC2OC2C1
O     -0.62914757     0.61035041     0.02349626
C     -0.07064186     1.67746561     0.05119088
C      1.43744579     1.84754094    -0.00796531
C      1.85707839     2.73181723    -1.22494965
C      2.07571425     4.11422250    -0.64979377
O      0.98024940     4.57153894     0.15902183
C      2.14138881     4.03561426     0.81314068
C      1.96853066     2.59861544     1.25440633
H     -0.63556997     2.63090181     0.12402764
H      1.85990134     0.84335589    -0.08063595
H      2.79250024     2.36263153    -1.65971958
H      1.10657870     2.72745156    -2.02265073
H      2.58195984     4.88459551    -1.22563418
H      2.70076067     4.74241037     1.42051241
H      1.29250801     2.50510928     2.11102599
H      2.93739526     2.18955254     1.56151124
      14
Molecule      16747 -1408.29126337   O=CC1OC2CC2O1
O     -0.69175331     0.66143897     0.51243449
C      0.15280973     0.94104500    -0.29111276
C      1.35664924     1.83651703     0.01184248
O      2.53183046     1.09326851    -0.26168049
C      3.44515432     1.97817288    -0.87763634
C      3.21441698     2.24863980    -2.34751952
C      2.65868002     3.17362029    -1.28799572
O      1.32503421     2.92844505    -0.89106143
H      0.14388093     0.57513601    -1.34041707
H      1.33016663     2.17801839     1.05814049
H      4.42808209     1.99965906    -0.42221735
H      4.05752411     2.60287092    -2.93197545
H      2.51286775     1.60776535    -2.86907897
H      2.97902781     4.20294256    -1.17890962
      17
Molecule      16748 -1686.58230024   O=CN1CC2CC2C1
O      0.43683185     0.25441648    -1.15596637
C      0.37284179     1.39330453    -0.73884379
N      1.21964732     1.93944340     0.16973532
C      2.39692964     1.23093501     0.67402248
C      3.38156683     2.34963384     0.97401725
C      3.62432134     3.34889202    -0.12785285
C      2.61426443     3.65503417     0.94824063
C      1.16278065     3.32129424     0.64344169
H     -0.40027864     2.11571602    -1.07040027
H      2.16183752     0.66756999     1.58760050
H      2.72952225     0.51589018    -0.08271332
H      4.15837725     2.16414330     1.70558671
H      4.55675951     3.90117682    -0.10278535
H      3.26663607     3.11509313    -1.12635053
H      2.81432320     4.44673197     1.65985136
H      0.71039934     3.96314127    -0.12026027
H      0.55933952     3.41060048     1.55860446
      16
Molecule      16749 -1561.64516496   O=CN1CC2NC2C1
O     -0.04370320    -0.02206330    -0.01349451
C      0.02132167     1.19015235    -0.01061932
N      1.17430579     1.90718353     0.00820115
C      2.47705134     1.26649846    -0.18406657
C      3.27896645     2.32494391    -0.91644161
N      2.59067566     2.82542051    -2.12329236
C      2.52573191     3.60177377    -0.87103491
C      1.23760823     3.36413845    -0.10473829
H     -0.87372811     1.84393364    -0.01484994
H      2.95450091     1.02148256     0.77437320
H      2.33741644     0.33972561    -0.74512022
H      4.36221294     2.28980853    -0.88804581
H      3.27230830     3.25118941    -2.74662147
H      3.01476300     4.56703853    -0.80223341
H      0.35211910     3.74568761    -0.62233163
H      1.29979905     3.84979347     0.87982665
      15
Molecule      16750 -1499.15651701   O=CN1CC2OC2C1
O     -0.03738187    -0.02258850     0.02428487
C      0.02097884     1.18909678     0.02337380
N      1.17361649     1.91000022     0.02964255
C      2.47377509     1.26912009    -0.17425129
C      3.26681630     2.32823117    -0.91226005
O      2.59968079     2.82523655    -2.07739162
C      2.52021978     3.59060836    -0.87445717
C      1.23336229     3.36447821    -0.10354130
H     -0.87609084     1.83977433     0.02598093
H      2.96575640     1.02193550     0.77654377
H      2.33465203     0.34261940    -0.73647178
H      4.34979959     2.27014639    -0.96521189
H      2.98396829     4.57253691    -0.89016992
H      0.35010750     3.74257348    -0.62764986
H      1.29827935     3.87063445     0.87081150
      17
Molecule      16751 -1671.79754964   CN=C1CC2CC2O1
C     -0.20947794     1.39756823    -0.26466524
N     -0.14980494    -0.05486697    -0.22410346
C      0.76319327    -0.65613116    -0.84472558
C      0.94341764    -2.16794812    -0.89810972
C      2.02487783    -2.37598610    -1.93978535
C      1.77317990    -1.80289007    -3.32367835
C      2.50692942    -0.99728567    -2.29142302
O      1.75060130    -0.03710613    -1.58419854
H      0.22940121     1.81150971     0.65198050
H      0.31351768     1.83995090    -1.12053646
H     -1.25849441     1.70924630    -0.28521101
H      1.26599017    -2.53164841     0.08317557
H     -0.00835865    -2.65324786    -1.12782212
H      2.71403949    -3.20395637    -1.83215335
H      2.35106823    -2.21393163    -4.14422327
H      0.76695698    -1.49007699    -3.58557384
H      3.54376808    -0.70686303    -2.40287459
      20
Molecule      16752 -1969.18683719   CCC1=CC2CC2C1
C      0.09186735     1.47711612     0.27838105
C     -0.05632361     0.00426596    -0.14240217
C     -1.47358310    -0.48866919    -0.12263308
C     -2.16979141    -0.97600378    -1.15702087
C     -3.51916815    -1.46807901    -0.75916221
C     -3.51543234    -2.62961368     0.21700487
C     -3.59917953    -1.21855115     0.73902834
C     -2.30774104    -0.51615647     1.15260474
H      1.14032486     1.78861943     0.24109277
H     -0.48108598     2.13235342    -0.38545576
H     -0.26672520     1.64080456     1.29951488
H      0.35857268    -0.13235114    -1.14754495
H      0.55623109    -0.61408941     0.52986553
H     -1.79039381    -1.05779128    -2.17049599
H     -4.36942213    -1.33849902    -1.42006790
H     -4.41645784    -3.23072994     0.28879288
H     -2.58983767    -3.18444431     0.33718744
H     -4.52973951    -0.90831570     1.19944654
H     -1.78600477    -1.03633942     1.96782111
H     -2.50832102     0.49957461     1.51952363
      19
Molecule      16753 -1843.59332700   CCC1=CC2NC2C1
C     -0.31328371     1.47564138    -0.02962292
C      0.15864726     0.01196506     0.02349410
C      0.85894234    -0.44238456    -1.22256052
C      2.10634142    -0.91977761    -1.31326654
C      2.41744423    -1.37145070    -2.69843602
N      1.53153541    -2.49165743    -3.14332440
C      1.19699007    -1.09601107    -3.50351565
C      0.16831712    -0.45156371    -2.58268224
H      0.53222565     2.15399666    -0.18250376
H     -1.02457974     1.63933660    -0.84530626
H     -0.80945149     1.75741544     0.90410581
H      0.82487056    -0.12787962     0.88222221
H     -0.71413809    -0.63220752     0.20291895
H      2.79538535    -1.02383233    -0.48275743
H      3.42148695    -1.31279447    -3.10515625
H      1.95599099    -2.92999390    -3.96006607
H      1.24776178    -0.80250338    -4.54647490
H     -0.76953959    -1.02041832    -2.55507981
H     -0.08372358     0.56339124    -2.91702475
      18
Molecule      16754 -1781.64747475   CCC1=CC2OC2C1
C      0.09251870     1.48809378     0.27364682
C     -0.05510130     0.01463312    -0.14472981
C     -1.47013945    -0.48128198    -0.11901873
C     -2.16120945    -0.99423360    -1.14577692
C     -3.49568358    -1.48462516    -0.69859589
O     -3.41302059    -2.54209184     0.29104783
C     -3.58732723    -1.19912226     0.74319705
C     -2.29926651    -0.50149740     1.16137512
H      1.14060301     1.79890646     0.22974198
H     -0.48345298     2.14256539    -0.38824064
H     -0.25953522     1.65306307     1.29677332
H      0.35644653    -0.12541822    -1.15040458
H      0.55519812    -0.60500117     0.52781732
H     -1.79373077    -1.09545276    -2.16017390
H     -4.35224634    -1.54738147    -1.36265162
H     -4.52259763    -0.99595641     1.25818057
H     -1.78834152    -1.03867434     1.97021554
H     -2.50387591     0.51108536     1.53195763
      17
Molecule      16755 -1675.67555815   CCC1=NC2CC2O1
C      0.19888612     1.00112541    -0.73120813
C     -0.27609753     0.30243033     0.55410863
C     -1.58369350    -0.39500566     0.37903651
N     -2.69918490    -0.09104475     0.92014288
C     -3.67654614    -1.01361315     0.39435155
C     -3.90442250    -0.95533790    -1.10456859
C     -2.90538014    -1.92469075    -0.54433149
O     -1.56393273    -1.47363658    -0.46825887
H      1.16587882     1.48465975    -0.56749161
H      0.30811386     0.28239872    -1.54749670
H     -0.51593627     1.76807561    -1.04452638
H      0.47133966    -0.43731749     0.86458862
H     -0.39643201     1.02224392     1.36635620
H     -4.47245105    -1.32165828     1.06117719
H     -4.82729494    -1.38718243    -1.47621813
H     -3.54769207    -0.08381752    -1.64366000
H     -2.98828435    -2.99808779    -0.65314910
      16
Molecule      16756 -1553.87283267   COC1=NC2CC2N1
C     -0.00437534     1.36917139    -0.01190357
O     -0.03815461    -0.05878351    -0.07663388
C     -1.25932612    -0.59596265    -0.04566697
N     -2.37440986     0.03956760    -0.00214570
C     -3.40800190    -0.96418292     0.03017079
C     -3.55599474    -1.88056563    -1.16835272
C     -2.71018559    -2.32883737    -0.00591522
N     -1.30954549    -1.98055836    -0.10432133
H      1.05018069     1.64296916    -0.05848003
H     -0.55395745     1.80354335    -0.85111384
H     -0.45268990     1.72484089     0.91999513
H     -4.28088183    -0.73766659     0.63260164
H     -4.51555765    -2.37252204    -1.28809695
H     -3.05658289    -1.60694855    -2.09228701
H     -2.96552565    -3.19582571     0.59075008
H     -0.61668797    -2.51054963     0.40208799
      18
Molecule      16757 -1779.39722580   OCC1=CC2CC2C1
O     -0.00900014     1.41687471    -0.00701886
C     -0.02797137     0.00060123    -0.03173212
C     -1.43641144    -0.49061786     0.04389720
C     -2.54763601     0.25045885     0.09291656
C     -3.77866193    -0.59102217     0.07403794
C     -3.97280772    -1.41601698    -1.18478891
C     -3.27807602    -2.02485967     0.00582251
C     -1.75110545    -1.97767693     0.05809086
H      0.90765256     1.70340701    -0.04326254
H      0.44718520    -0.39026319    -0.94995626
H      0.54932154    -0.42277190     0.81085054
H     -2.56111814     1.33261588     0.10139181
H     -4.64939277    -0.30344236     0.65324622
H     -4.97317647    -1.77608282    -1.40377552
H     -3.38623808    -1.14624663    -2.05765568
H     -3.79027683    -2.81831495     0.53686768
H     -1.28607928    -2.50848978    -0.78408437
H     -1.36542588    -2.45547189     0.97014380
      17
Molecule      16758 -1651.76744739   OCC1=CC2CN2C1
O     -0.01841024     1.42608708    -0.00963813
C     -0.02410288     0.01021322     0.00183164
C     -1.42988170    -0.48756742     0.04766686
C     -2.55309790     0.23250966     0.06369944
C     -3.74054689    -0.66531488     0.03896735
C     -3.86263582    -1.53273510    -1.16858397
N     -3.23875656    -2.06217155     0.04869648
C     -1.76233595    -1.96928483     0.07132322
H      0.89624008     1.72167151    -0.00272836
H      0.47897799    -0.40155516    -0.89185116
H      0.52959999    -0.38761711     0.87172598
H     -2.60701682     1.31231682     0.07297554
H     -4.61269783    -0.44097197     0.64780392
H     -4.81183207    -1.99876156    -1.42111082
H     -3.22818569    -1.28412001    -2.01735432
H     -1.33210149    -2.51895605    -0.77677722
H     -1.38604657    -2.45466267     0.98321588
      17
Molecule      16759 -1655.00225870   OCC1=CC2NC2C1
O      0.13381277     1.37979751    -0.00338864
C      0.00118416    -0.02633951     0.08884241
C     -1.41776181    -0.50797335     0.12111993
C     -2.51881676     0.24954491     0.18310489
C     -3.74810552    -0.58804234     0.08430817
N     -3.83212624    -1.32341102    -1.21446177
C     -3.28211982    -1.99729088    -0.01858531
C     -1.75842072    -1.98991067     0.04132470
H     -0.31971736     1.65451418    -0.80768779
H      0.54121258    -0.53793103    -0.72732940
H      0.51670370    -0.31454187     1.01539637
H     -2.52889021     1.32926024     0.26119009
H     -4.67015230    -0.30358415     0.57978968
H     -4.79149150    -1.64386322    -1.34087375
H     -3.83577643    -2.82234994     0.41603044
H     -1.31436966    -2.46581533    -0.84148545
H     -1.38748285    -2.53510846     0.92007020
      16
Molecule      16760 -1591.75432430   OCC1=CC2OC2C1
O     -0.00658387     1.42071231    -0.03256822
C     -0.02958149     0.00683430    -0.08071002
C     -1.43681879    -0.47991579     0.02925127
C     -2.54481123     0.26756790     0.07949009
C     -3.75577097    -0.60298266     0.07590343
O     -3.87267284    -1.41881429    -1.11855157
C     -3.27982474    -1.99588925     0.04403871
C     -1.75501947    -1.96760329     0.05199885
H      0.90371422     1.70966360    -0.14008887
H      0.40831821    -0.37316079    -1.02117081
H      0.57155835    -0.43456185     0.73512229
H     -2.56683342     1.34823157     0.07699891
H     -4.70130661    -0.29332191     0.51020641
H     -3.82108571    -2.82958318     0.48351235
H     -1.33693350    -2.49741347    -0.81304340
H     -1.35349104    -2.45585206     0.95019690
      16
Molecule      16761 -1551.96143883   OCC1=NC2CC2N1
O      0.07420178     1.40389582     0.00486110
C      0.02772776     0.01286124    -0.16028878
C     -1.38288650    -0.49748330    -0.05333542
N     -2.38598072     0.30754799    -0.01769577
C     -3.58089535    -0.48902340     0.06300958
C     -3.88955284    -1.41185993    -1.09833340
C     -3.12195434    -1.95652158     0.07401312
N     -1.68498895    -1.84594053    -0.03888400
H     -0.85221392     1.69284329     0.00206034
H      0.43948587    -0.28854075    -1.13803750
H      0.65195950    -0.47962797     0.60331701
H     -4.39531314    -0.08602834     0.65422699
H     -4.92043348    -1.73464602    -1.19442335
H     -3.36341621    -1.25744227    -2.03470861
H     -3.51346093    -2.74703438     0.70225653
H     -1.08495744    -2.49744070     0.44301118
      15
Molecule      16762 -1486.68476632   OCC1=NC2CC2O1
O      0.11573536     1.36098108     0.10942667
C      0.00998896    -0.03701580     0.05895503
C     -1.42165146    -0.47535309     0.07013837
N     -2.41459064     0.32487170     0.05561480
C     -3.60101268    -0.49877480     0.02749806
C     -3.75160964    -1.39403263    -1.18715086
C     -3.08788500    -1.92861157     0.04735401
O     -1.67025433    -1.81012233     0.10472697
H     -0.78956551     1.70236946     0.07937317
H      0.49279203    -0.43948642    -0.84591367
H      0.52331191    -0.49873168     0.91606057
H     -4.46974263    -0.13266694     0.56003574
H     -4.74556514    -1.77642221    -1.39174433
H     -3.14652996    -1.18003192    -2.06182391
H     -3.46474925    -2.76754730     0.61668239
      22
Molecule      16763 -2097.10024988   CCC1CC2CC2C1
C     -0.01648653     1.52872049     0.12016686
C     -0.00164828     0.00122352     0.00079588
C      0.73231047    -0.52091188    -1.23706455
C      2.25068678    -0.19902664    -1.28996458
C      2.87191898    -1.30042364    -2.15070396
C      3.17720114    -2.61660987    -1.48183921
C      1.88127328    -2.44684944    -2.23319241
C      0.64532394    -2.05898580    -1.42132055
H      0.99704503     1.93581123     0.19749011
H     -0.49103807     1.98832287    -0.75438731
H     -0.57118282     1.85227664     1.00661030
H      0.46272131    -0.43355230     0.89714794
H     -1.03520876    -0.36913963    -0.01433828
H      0.27586786    -0.06325927    -2.12634362
H      2.43962785     0.79261725    -1.71077990
H      2.67851396    -0.19690640    -0.27809273
H      3.46714378    -1.01543177    -3.01109739
H      3.94259182    -3.24515696    -1.92568585
H      3.13996560    -2.66300429    -0.39628709
H      1.74769851    -3.00264408    -3.15459491
H      0.63815977    -2.56246245    -0.44535202
H     -0.28081905    -2.34714464    -1.92794771
      20
Molecule      16764 -1910.00077158   CCC1CC2CC2O1
C      0.09461348     1.51912776    -0.09861547
C      0.09404429    -0.01091893    -0.04368549
C      0.72436204    -0.56781182     1.22495180
C      0.75347264    -2.11033903     1.33381416
C      2.05996053    -2.38559229     2.07618183
C      3.34789495    -2.27868981     1.28009414
C      2.82256806    -1.09127980     2.03904490
O      2.10071085    -0.15212088     1.28737999
H      1.11556188     1.90404943    -0.03523581
H     -0.35332631     1.88126839    -1.02895462
H     -0.47629413     1.94433281     0.73451952
H     -0.93349943    -0.39123768    -0.10874876
H      0.63866842    -0.41904922    -0.90433126
H      0.19879322    -0.15563416     2.10344948
H     -0.11432582    -2.48745679     1.88195120
H      0.74171539    -2.57195496     0.33940581
H      2.04496831    -3.00958676     2.96152954
H      4.22265430    -2.78994278     1.66932448
H      3.28110148    -2.23944342     0.19762613
H      3.35683554    -0.68151431     2.89089887
      20
Molecule      16765 -1914.47930666   CCC1CC2OC2C1
C      0.23933187     1.32123926    -0.34498855
C     -0.10563248    -0.16711868    -0.23628120
C     -1.55323217    -0.44273532     0.21131108
C     -2.61315477    -0.08012110    -0.87411672
C     -2.97133307    -1.39524117    -1.53414444
O     -1.82920267    -2.16721310    -1.93855208
C     -2.48677353    -2.50503827    -0.70712984
C     -1.79967105    -1.95048403     0.52239690
H      1.28363266     1.46056384    -0.64187151
H     -0.38074257     1.83548032    -1.08696798
H      0.09546114     1.83218863     0.61420702
H      0.07200109    -0.67131675    -1.19160959
H      0.57302513    -0.63186513     0.49075459
H     -1.73777420     0.14960376     1.11442646
H     -3.51823149     0.34506246    -0.42329770
H     -2.23895197     0.65419771    -1.59408551
H     -3.83823537    -1.47580704    -2.18595449
H     -2.96235865    -3.48289779    -0.68958881
H     -0.86924807    -2.47885327     0.75498306
H     -2.46818360    -2.07619208     1.38312703
      18
Molecule      16766 -1722.85987766   CCC1OC2CC2O1
C      0.04684883     1.44601616     0.16609716
C      0.05039935    -0.07862186     0.03110769
C      0.70759818    -0.54634283    -1.25052425
O      2.08583120    -0.18324146    -1.27239454
C      2.73284956    -1.16563271    -2.04566673
C      3.10007111    -2.43870078    -1.31527660
C      1.80533626    -2.33605701    -2.09096055
O      0.67250128    -1.96698832    -1.34080164
H      1.06750120     1.83769379     0.16599976
H     -0.49429218     1.91809077    -0.66133090
H     -0.43774255     1.75196383     1.09744259
H      0.58448214    -0.54373495     0.86628659
H     -0.97254456    -0.47082483     0.03941374
H      0.20889488    -0.11411560    -2.13799546
H      3.30713282    -0.79361051    -2.88705436
H      3.89249516    -3.04992196    -1.73612808
H      3.03163439    -2.42690323    -0.23381109
H      1.60623888    -2.93872175    -2.97028743
      20
Molecule      16767 -1908.02850932   COC1CC2CC2C1
C      0.25792950     0.72412207     0.58954689
O      0.13659712    -0.50597825    -0.08344839
C      0.57836783    -0.47725933    -1.43819694
C      2.12244689    -0.55573369    -1.57188770
C      2.44901226    -2.03584894    -1.70786713
C      1.82485606    -2.98584300    -0.71354430
C      1.17250273    -2.77022159    -2.05779328
C      0.04793504    -1.74825429    -2.13695366
H      1.30339737     1.04810818     0.70204724
H     -0.29218234     1.52414333     0.06849497
H     -0.17200608     0.59139919     1.58562476
H      0.18437034     0.43530125    -1.90957327
H      2.43957682    -0.02305725    -2.47677812
H      2.62197422    -0.07310360    -0.72522812
H      3.39572469    -2.31186985    -2.15937719
H      2.32834948    -3.93411559    -0.55710788
H      1.34338274    -2.57444003     0.16598361
H      1.17413174    -3.58746162    -2.77057087
H     -0.88341005    -2.07048602    -1.66187734
H     -0.17352365    -1.52468312    -3.18699006
      18
Molecule      16768 -1724.42049371   COC1CC2CC2O1
C     -0.51217126     1.08727391    -0.26475692
O     -0.24524397    -0.29930396    -0.37964076
C      0.90463819    -0.58760219    -1.13648186
C      1.09883094    -2.11704715    -1.14442595
C      0.53131232    -2.55081303    -2.48631538
C     -0.86019420    -2.05266829    -2.84406470
C      0.36140664    -1.28200866    -3.26795159
O      0.77148094    -0.17990451    -2.48871189
H      0.32933765     1.61533012     0.20957208
H     -0.70397397     1.54290136    -1.24272795
H     -1.39723212     1.19077481     0.36662138
H      1.75592717    -0.02293400    -0.72920925
H      2.16429540    -2.36076717    -1.09175926
H      0.60011332    -2.55608926    -0.27771211
H      0.90485855    -3.45997142    -2.94172349
H     -1.39364472    -2.59821822    -3.61574095
H     -1.47663619    -1.63637604    -2.05644043
H      0.62600577    -1.15856789    -4.31109804
      19
Molecule      16769 -1780.84991022   COC1CC2CN2C1
C     -0.58104553     0.81818315     0.08317260
O     -0.02318145    -0.45410567    -0.15020661
C      0.89283181    -0.49443488    -1.24013062
C      1.66980406    -1.82296021    -1.17025209
C      0.92888887    -2.75412459    -2.11709484
C     -0.55015559    -2.82712146    -2.00138553
N      0.06961703    -1.97111290    -3.02978571
C      0.19992912    -0.56032252    -2.62647416
H      0.20068266     1.57048972     0.27404204
H     -1.19794897     1.17232759    -0.75601396
H     -1.21544116     0.73497281     0.96902299
H      1.56242086     0.37524880    -1.16844922
H      2.69614501    -1.67691963    -1.52306836
H      1.71501037    -2.18334295    -0.13950071
H      1.47961493    -3.57814937    -2.56210323
H     -1.07834002    -3.68803360    -2.40193101
H     -1.01507624    -2.35339799    -1.14237883
H     -0.77795908    -0.06911134    -2.62429794
H      0.82198230    -0.05868351    -3.37705231
      19
Molecule      16770 -1781.31112968   COC1CC2NC2C1
C      0.12535262     1.25565821     0.21055499
O     -0.13573531    -0.09136821    -0.10551287
C      0.57359376    -0.56593075    -1.22762524
C      2.10164920    -0.77640602    -1.00335487
C      2.44717405    -1.99346959    -1.84991436
N      2.07148755    -3.26938955    -1.20519438
C      1.18879838    -2.68984489    -2.24002036
C      0.00331012    -1.93872954    -1.65351537
H      1.16972983     1.42021346     0.51520931
H     -0.09273789     1.92226525    -0.63966842
H     -0.52671398     1.52569573     1.04504928
H      0.44608049     0.14630978    -2.06144928
H      2.68441589     0.10102909    -1.29724673
H      2.29158571    -0.97900909     0.05549264
H      3.31645550    -1.97559872    -2.49948008
H      2.61739513    -4.02354270    -1.61719480
H      1.09161940    -3.20662840    -3.18925548
H     -0.38433130    -2.45438891    -0.77028525
H     -0.81428673    -1.82648033    -2.37027626
      18
Molecule      16771 -1721.34757984   COC1CC2OC2C1
C      0.18656434     0.93084429     0.48894732
O      0.06621267    -0.34967866    -0.08057405
C      0.56580422    -0.44640559    -1.40221780
C      2.11932212    -0.55575356    -1.46206752
C      2.40392655    -2.03903838    -1.57654617
O      1.72957992    -2.82799664    -0.58998467
C      1.16390141    -2.75302255    -1.90384663
C      0.02549274    -1.76116332    -2.01714921
H      1.23391736     1.24256413     0.62098747
H     -0.32164453     1.69614136    -0.12052313
H     -0.28697185     0.89123527     1.47300573
H      0.21953715     0.42745558    -1.97451070
H      2.51480597    -0.03810386    -2.34448847
H      2.58580756    -0.10726491    -0.58026214
H      3.38917077    -2.39576404    -1.86861542
H      1.14704091    -3.68678655    -2.46103219
H     -0.87378023    -2.07709756    -1.48260332
H     -0.23484759    -1.62260276    -3.07287895
      20
Molecule      16772 -1909.08962783   OCC1CC2CC2C1
O      0.15061681     1.10904363    -0.51507555
C     -0.04426661    -0.28332736    -0.30839478
C     -1.48794720    -0.49247066     0.14736822
C     -2.54071347    -0.07534418    -0.92146326
C     -3.15305997    -1.36081493    -1.46045502
C     -2.22722211    -2.41409269    -2.01805336
C     -2.70628757    -2.51425163    -0.59074993
C     -1.80044230    -1.97534515     0.50811030
H      1.03849965     1.24103058    -0.85943726
H      0.16298003    -0.84908133    -1.23021657
H      0.63834913    -0.66607930     0.46775106
H     -1.60392377     0.13795523     1.03468786
H     -3.32756172     0.52890640    -0.45731770
H     -2.08473229     0.54905275    -1.69643970
H     -4.16285049    -1.31790134    -1.85458620
H     -2.64822095    -3.11594339    -2.73056979
H     -1.19027988    -2.16301263    -2.21693111
H     -3.38354242    -3.32331342    -0.33894065
H     -0.88287610    -2.56577618     0.62450183
H     -2.32661351    -2.02651708     1.46734500
      18
Molecule      16773 -1722.30202174   OCC1CC2CC2O1
O      0.12266148     1.16085245     0.47078412
C     -0.01551087    -0.22287413     0.23648114
C     -1.43500041    -0.57086219    -0.20915263
C     -1.71724482    -2.09147349    -0.31573732
C     -2.76024699    -2.37084030     0.75782504
C     -2.38644947    -2.06525214     2.19839646
C     -3.10748485    -1.04372447     1.35798355
O     -2.35502615    -0.02238938     0.75940947
H     -0.63276623     1.40405469     1.02077734
H      0.69547899    -0.49354761    -0.55276069
H      0.24445174    -0.81375614     1.13151321
H     -1.63248939    -0.05250087    -1.15533243
H     -2.11571152    -2.34439364    -1.30189951
H     -0.80020177    -2.67507329    -0.17515478
H     -3.51412985    -3.12385261     0.56188436
H     -2.95444765    -2.56819220     2.97430079
H     -1.34506506    -1.88750583     2.44509693
H     -4.11675835    -0.72954816     1.59934162
      19
Molecule      16774 -1782.13693214   OCC1CC2CN2C1
O      0.25520808     1.12701345     0.65079083
C      0.01024827    -0.24501089     0.38596079
C     -1.43227035    -0.51646136    -0.06379381
C     -1.73773622    -2.02409971    -0.27961601
C     -2.67063464    -2.41231448     0.85863071
C     -2.24509124    -2.12391009     2.25142433
N     -3.16948949    -1.21481228     1.55969987
C     -2.51553124    -0.04215294     0.94923130
H      0.10211115     1.61651943    -0.16416643
H      0.70798152    -0.63559311    -0.37260218
H      0.23832886    -0.76426080     1.32229369
H     -1.56503596     0.02187697    -1.01087777
H     -2.24346831    -2.18531973    -1.23653016
H     -0.82505289    -2.63101987    -0.29811978
H     -3.39547150    -3.20063189     0.67335797
H     -2.68650519    -2.67266871     3.07906060
H     -1.22265107    -1.80118078     2.42790473
H     -2.09078399     0.60965926     1.71859114
H     -3.29571169     0.52726667     0.43375162
      19
Molecule      16775 -1787.61634482   OCC1CC2NC2C1
O      0.32539609     1.03203490    -0.49909778
C     -0.05099612    -0.32495820    -0.30083441
C     -1.49494252    -0.47291169     0.20446981
C     -2.56254369    -0.03524181    -0.84215502
C     -3.09340748    -1.32031126    -1.44798204
N     -2.02077183    -2.22289818    -1.92683679
C     -2.66010410    -2.46575331    -0.61325096
C     -1.84025375    -1.95086948     0.55457794
H     -0.07123075     1.33099474    -1.32214837
H      0.08959710    -0.92298640    -1.20940848
H      0.63286267    -0.71015164     0.46430587
H     -1.57335919     0.15739940     1.09551834
H     -3.38693076     0.49955172    -0.35713806
H     -2.15086199     0.64274249    -1.59901055
H     -4.04378344    -1.31886038    -1.97281771
H     -2.40944817    -2.86836428    -2.60999956
H     -3.27524335    -3.35191894    -0.49185374
H     -0.93953088    -2.55041274     0.72767020
H     -2.44576700    -2.00373250     1.46640926
      18
Molecule      16776 -1726.91672637   OCC1CC2OC2C1
O      0.13000169     1.11040377    -0.51161732
C     -0.07944890    -0.28039118    -0.29657395
C     -1.51072266    -0.46664099     0.20825388
C     -2.56401061    -0.04540929    -0.85584597
C     -3.01640443    -1.34180377    -1.49373399
O     -1.93316553    -2.18666868    -1.92040002
C     -2.57725651    -2.47383841    -0.66982878
C     -1.81842276    -1.95617174     0.53541736
H      0.96087098     1.21800563    -0.98269326
H      0.06004806    -0.85710943    -1.21996349
H      0.62388724    -0.66952112     0.45808725
H     -1.61220431     0.15334735     1.10390674
H     -3.42961811     0.43912657    -0.38864741
H     -2.14129732     0.66499673    -1.57129846
H     -3.90308720    -1.37836551    -2.12232786
H     -3.10882400    -3.42165231    -0.62900940
H     -0.90944077    -2.53493854     0.73389551
H     -2.45667049    -2.04436565     1.42243013
      16
Molecule      16777 -1531.10051404   OCC1OC2CC2O1
O     -0.45381124     1.55427527    -0.03166250
C     -0.12670222     0.18129079     0.00190393
C     -1.40686920    -0.64351505     0.01390999
O     -2.19351560    -0.33126053     1.15425062
C     -3.50287388    -0.04522652     0.72977672
C     -3.70168783     1.24119282    -0.04563484
C     -3.49369389    -0.08107606    -0.75553477
O     -2.17933844    -0.38694277    -1.14966080
H      0.36246461     2.06062408    -0.04546272
H      0.45665436    -0.12663745    -0.87930366
H      0.44701631    -0.08527973     0.90275591
H     -1.13130638    -1.71286815     0.04140592
H     -4.27146953    -0.47422827     1.36192277
H     -4.70028495     1.66667606    -0.06216656
H     -2.87302237     1.93880413    -0.05726542
H     -4.25461412    -0.54024844    -1.37565590
      13
Molecule      16778 -1315.51963596   N=C1NC(=N)C2OC12
N     -0.11674445     1.28896866    -0.05760980
C     -0.01656252     0.02671874     0.00767132
N      1.11598995    -0.78650254     0.11317921
C      0.86450176    -2.15655221    -0.00869780
N      1.66808998    -3.13383696    -0.09075932
C     -0.63163517    -2.28406531    -0.05963510
O     -1.25338460    -1.75018678     1.11643475
C     -1.18242165    -0.91921567    -0.04940815
H      0.79370975     1.75140868    -0.01648402
H      2.03752197    -0.41591903     0.28699909
H      2.64470878    -2.83535262    -0.05085729
H     -1.09256298    -3.15129708    -0.51611675
H     -2.11851859    -0.60898107    -0.49706615
      14
Molecule      16779 -1458.64952577   N=C1NC(=O)C2CC12
N     -0.11649580     1.30011333    -0.07152176
C     -0.03480476     0.03695773     0.01354912
N      1.09974274    -0.77553669     0.12932798
C      0.85703808    -2.14247844    -0.02340918
O      1.70690208    -2.99241184    -0.11390478
C     -0.63818507    -2.29735317    -0.05798258
C     -1.35114032    -1.79738278     1.17945458
C     -1.20709206    -0.89203737    -0.01941144
H      0.80242481     1.74493683    -0.03959898
H      2.04091363    -0.42003993     0.20400162
H     -1.05364173    -3.10878378    -0.63916418
H     -2.33888806    -2.20440797     1.36236422
H     -0.77156587    -1.58854470     2.07179835
H     -2.08188810    -0.58363892    -0.57419030
      13
Molecule      16780 -1330.95511388   N=C1NC(=O)C2CN12
N     -0.12417990     1.30556962     0.00541894
C     -0.01802289     0.04731323    -0.01230953
N      1.12281808    -0.76507912     0.02585970
C      0.84702996    -2.12701971    -0.01866654
O      1.65209139    -3.02068595    -0.07432335
C     -0.65638805    -2.19413440    -0.02568945
C     -1.35552149    -1.59439152     1.14526066
N     -1.16671468    -0.80984133    -0.08891455
H      0.78556743     1.76085185     0.07147695
H      2.06595409    -0.41142940     0.07682756
H     -1.13311455    -2.94790931    -0.64111619
H     -2.38337321    -1.87846676     1.34366827
H     -0.76771477    -1.32392706     2.01796710
      13
Molecule      16781 -1329.24577809   N=C1NC(=O)C2NC12
N     -0.12599666     1.29911665    -0.05166115
C     -0.03023955     0.03727627     0.01257765
N      1.10459799    -0.77605486     0.10790403
C      0.86465015    -2.14275273    -0.02699942
O      1.70626184    -3.00081771    -0.10035495
C     -0.63978685    -2.28165491    -0.08553506
N     -1.25699883    -1.76424316     1.16157792
C     -1.19536800    -0.90530189    -0.04481364
H      0.78634195     1.75673747    -0.00707260
H      2.04082803    -0.42214609     0.23548454
H     -1.07798157    -3.11343563    -0.62096106
H     -2.19882410    -2.14713578     1.23112645
H     -2.10074411    -0.59449258    -0.54826768
      12
Molecule      16782 -1263.99797101   N=C1NC(=O)C2OC12
N     -0.12870483     1.29777762    -0.05338645
C     -0.02260306     0.03742995     0.00697373
N      1.11468951    -0.77379920     0.09354915
C      0.87233470    -2.14040413    -0.03478549
O      1.70755342    -3.00363922    -0.10556850
C     -0.63988136    -2.27502685    -0.08039258
O     -1.23901841    -1.75753023     1.11479113
C     -1.18821933    -0.91067835    -0.04014152
H      0.77928244     1.76517688    -0.01701387
H      2.04976262    -0.42035992     0.23291471
H     -1.10591096    -3.13756914    -0.54184541
H     -2.13221785    -0.59746552    -0.46863131
      13
Molecule      16783 -1333.60069380   N=C1NC(=O)N2CC12
N     -0.11572333     1.30580525    -0.03139380
C     -0.03055481     0.04256556     0.02103786
N      1.08229981    -0.79846187     0.03880937
C      0.76609234    -2.15564583    -0.01565877
O      1.54558131    -3.06516012     0.00096446
N     -0.66645548    -2.27250028    -0.10621953
C     -1.31665463    -1.84988103     1.15432915
C     -1.19513277    -0.89726577     0.01806456
H      0.80149884     1.75345154    -0.05478270
H      2.03939634    -0.48787824     0.10433322
H     -2.27383820    -2.32307863     1.34491334
H     -0.68684257    -1.70183757     2.02702720
H     -2.06042303    -0.63210996    -0.57678993
      13
Molecule      16784 -1391.54303564   N=C1OC(=O)C2CC12
N     -0.06497484     1.26432354    -0.06946340
C     -0.05444448     0.01282337     0.03918136
O      1.09855230    -0.74951818     0.21217154
C      0.83806084    -2.10422648     0.01031269
O      1.71782673    -2.89993322    -0.09291700
C     -0.64090697    -2.29358856    -0.05009926
C     -1.37481873    -1.80354023     1.17971937
C     -1.22760525    -0.89749495    -0.01585386
H      0.87995033     1.64701142    -0.01377668
H     -1.02922970    -3.11490500    -0.63539660
H     -2.35784191    -2.22814551     1.34470308
H     -0.81155946    -1.58915658     2.08082676
H     -2.09345006    -0.59048593    -0.58467306
      12
Molecule      16785 -1261.24822452   N=C1OC(=O)C2NC12
N     -0.07400782     1.26425732    -0.05563426
C     -0.05221695     0.01323246     0.03796031
O      1.09922700    -0.75137602     0.20184061
C      0.84336414    -2.10395654     0.00621185
O      1.71648859    -2.90620610    -0.08869271
C     -0.64524240    -2.27885568    -0.08240301
N     -1.28722282    -1.77175875     1.15562824
C     -1.21785205    -0.91048663    -0.04650228
H      0.86537867     1.65874007     0.01614274
H     -1.05518915    -3.11824178    -0.62744067
H     -2.22368461    -2.16971875     1.20958809
H     -2.11381037    -0.60276089    -0.56777065
      11
Molecule      16786 -1195.51096005   N=C1OC(=O)C2OC12
N     -0.07574408     1.26355987    -0.05841159
C     -0.04562892     0.01324351     0.03084925
O      1.10644588    -0.75047865     0.19706950
C      0.84959379    -2.10219077     0.00163958
O      1.71738877    -2.90956390    -0.08872207
C     -0.64697198    -2.27299495    -0.08006275
O     -1.27143770    -1.76422231     1.10392836
C     -1.21099484    -0.91596661    -0.04899573
H      0.85959791     1.66792796     0.01397856
H     -1.08564331    -3.14361404    -0.55200639
H     -2.14713727    -0.60893319    -0.49774486
      12
Molecule      16787 -1265.34648886   N=C1OC(=O)N2CC12
N     -0.06715603     1.27038327    -0.03551361
C     -0.05029230     0.01839904     0.04457976
O      1.08712833    -0.77188164     0.12062513
C      0.74992274    -2.11848295     0.02002937
O      1.56377363    -2.98032097     0.02261113
N     -0.66596659    -2.26856557    -0.09763498
C     -1.34274399    -1.85370648     1.15672196
C     -1.21626659    -0.90393004     0.02051916
H      0.87636361     1.65965221    -0.03347198
H     -2.29358926    -2.34583392     1.32673250
H     -0.72951550    -1.69811247     2.03930257
H     -2.07149492    -0.64172915    -0.58924645
      14
Molecule      16788 -1501.52097269   O=C1CC(=O)C2CC12
O      0.06773973    -0.01150555    -0.02238771
C      0.01424382     1.19103471    -0.03854502
C     -1.26095958     2.03772423    -0.13172239
C     -0.79322044     3.36406763    -0.74307309
O     -1.47361197     4.13654464    -1.36723037
C      0.68510413     3.49174371    -0.51488194
C      1.14087685     3.26661936     0.90588671
C      1.19628576     2.11606237    -0.06886495
H     -2.03058298     1.55556846    -0.73680800
H     -1.68726230     2.20257247     0.86532082
H      1.25379491     4.14756465    -1.16167216
H      2.09190605     3.70863240     1.17924027
H      0.40902938     3.25402621     1.70581498
H      2.15605262     1.71942193    -0.37443357
      13
Molecule      16789 -1372.91541706   O=C1CC(=O)C2NC12
O      0.05616478    -0.01465554    -0.10633350
C      0.00057975     1.18523688    -0.05889057
C     -1.26292135     2.05261367    -0.08373461
C     -0.80348992     3.34851042    -0.76120962
O     -1.46833496     4.08686606    -1.43788782
C      0.68184094     3.47107939    -0.52401672
N      1.01656743     3.21755159     0.89476811
C      1.18311760     2.12244014    -0.08618142
H     -2.09801404     1.57562836    -0.59686262
H     -1.56130222     2.27642825     0.94726897
H      1.27379948     4.15856563    -1.11669190
H      1.93254162     3.61992660     1.08548894
H      2.16954057     1.74865520    -0.33431550
      12
Molecule      16790 -1307.49190733   O=C1CC(=O)C2OC12
O      0.05418680    -0.01611316    -0.06693043
C     -0.00966488     1.18305872    -0.04660379
C     -1.27673429     2.04584999    -0.08918019
C     -0.81474803     3.35026216    -0.75006220
O     -1.47770383     4.10758120    -1.40539531
C      0.67604147     3.46342939    -0.51099696
O      0.99355335     3.19683257     0.85851180
C      1.17145070     2.12983472    -0.07813620
H     -2.08769589     1.56629488    -0.63847586
H     -1.62177170     2.24882411     0.93103445
H      1.28640829     4.19570097    -1.02969340
H      2.18450078     1.77811937    -0.24499185
      13
Molecule      16791 -1376.22929456   O=C1CC(=O)N2CC12
O      0.03428073     0.00911751    -0.13350699
C      0.00665555     1.20517449    -0.01229675
C     -1.22999905     2.09985666     0.04726720
C     -0.69641256     3.53157370     0.00677116
O     -1.33473610     4.54137108     0.04028342
N      0.75069539     3.52718249    -0.08527847
C      1.34457237     3.03046570     1.16853286
C      1.20262630     2.11817021    -0.00048761
H     -1.87332073     1.90558303    -0.81681076
H     -1.84204042     1.92683018     0.93726024
H      2.32360548     3.43624417     1.40074758
H      0.69318379     2.88726056     2.02744556
H      2.07537492     1.83372369    -0.57766550
      13
Molecule      16792 -1407.98252871   O=C1NC(=O)C2CC12
O      0.03940529    -0.02720591    -0.08325438
C      0.03844903     1.17376001    -0.00045496
N     -1.09761776     1.97449906     0.15054403
C     -0.86665718     3.34746332     0.02304110
O     -1.71889051     4.19551507    -0.03764224
C      0.62812591     3.51534304    -0.03113366
C      1.36629316     2.98933585     1.17884251
C      1.21025832     2.11729716    -0.04623714
H     -2.02653398     1.58686554     0.22853420
H      1.02766486     4.34538961    -0.59707901
H      2.35402476     3.39869289     1.35709432
H      0.80510139     2.74598963     2.07416792
H      2.07644639     1.82664409    -0.62428716
      12
Molecule      16793 -1277.64253691   O=C1NC(=O)C2NC12
O      0.04233384    -0.03089653    -0.07219219
C      0.03155133     1.16961903    -0.00495008
N     -1.10291885     1.97251473     0.12789997
C     -0.87442069     3.34548273     0.01801946
O     -1.71925506     4.19994517    -0.02697168
C      0.62898234     3.49912797    -0.05882108
N      1.27228830     2.95048504     1.15975659
C      1.19914877     2.12969778    -0.07341633
H     -2.02790283     1.58608872     0.24959864
H      1.05137984     4.34984524    -0.57706725
H      2.21147827     3.34076296     1.22859618
H      2.09649424     1.83965200    -0.60385307
      11
Molecule      16794 -1211.45095559   O=C1NC(=O)C2OC12
O      0.04133713    -0.03253517    -0.07433346
C      0.02327273     1.16694921    -0.00920169
N     -1.11268736     1.96867618     0.11628459
C     -0.88188444     3.34167851     0.01375410
O     -1.72061701     4.20073372    -0.02963888
C      0.62942779     3.49168669    -0.05010819
O      1.25425226     2.94326994     1.11711189
C      1.19426158     2.13461617    -0.06443179
H     -2.03711234     1.58254513     0.24602514
H      1.08044747     4.37142622    -0.49358911
H      2.13291257     1.84277237    -0.52027987
      12
Molecule      16795 -1282.53522823   O=C1NC(=O)N2CC12
O      0.03831166    -0.03242401    -0.04533284
C      0.03621419     1.16882938     0.00991685
N     -1.08011628     1.99981150     0.05498028
C     -0.77579663     3.36183332     0.03177747
O     -1.55702958     4.26641122     0.08685935
N      0.65586828     3.49340288    -0.07871333
C      1.33330763     3.04867471     1.15630827
C      1.20068829     2.12391162    -0.00433439
H     -2.02744993     1.65811008     0.12171772
H      2.29117050     3.52318460     1.34041881
H      0.72361357     2.86896126     2.03747078
H      2.05521809     1.87827282    -0.62352572
      16
Molecule      16796 -1675.20304352   CC1=CC(=O)C2CC12
C     -0.01316043     1.47922590     0.07526516
C     -0.01302307    -0.01087712    -0.01425444
C      0.02333696    -0.76972309    -1.12467324
C     -0.00697723    -2.21458719    -0.78146692
O     -0.07114144    -3.15244367    -1.54342920
C      0.02993323    -2.29064352     0.73381459
C      1.25746482    -1.68903278     1.39640874
C     -0.00260051    -0.86715683     1.21921038
H      0.84689510     1.83239761     0.65760169
H      0.01678761     1.94724121    -0.91120056
H     -0.90869414     1.83542160     0.59961809
H      0.08133092    -0.41625767    -2.14623744
H     -0.48497387    -3.10299731     1.22963710
H      1.49425022    -2.04861851     2.39270623
H      2.11693086    -1.44536305     0.78074021
H     -0.56261507    -0.56027814     2.09522253
      15
Molecule      16797 -1545.71332705   CC1=CC(=O)C2NC12
C     -0.01188931     1.48434494     0.07861952
C     -0.02869781    -0.00347164    -0.01801925
C      0.00519611    -0.76536728    -1.12544180
C     -0.01451093    -2.21076003    -0.78458281
O     -0.07542933    -3.15233852    -1.53966079
C      0.01266514    -2.27529346     0.73769353
N      1.24732932    -1.65382866     1.30303645
C     -0.01949539    -0.87729498     1.20843246
H      0.87668627     1.82048076     0.62762456
H     -0.01127486     1.95662939    -0.90621340
H     -0.88155455     1.85042639     0.63840618
H      0.06571564    -0.41302495    -2.14742810
H     -0.45460706    -3.10511036     1.25355196
H      1.35029102    -1.99709946     2.25909962
H     -0.52355213    -0.56763941     2.11743256
      14
Molecule      16798 -1480.45987238   CC1=CC(=O)C2OC12
C     -0.02448559     1.48896148     0.07560807
C     -0.02077728     0.00187176    -0.02518924
C      0.01414280    -0.76219831    -1.13069841
C     -0.00623309    -2.20856048    -0.78594735
O     -0.07545176    -3.15159300    -1.53613660
C      0.02843716    -2.27050459     0.74340092
O      1.20952106    -1.65860905     1.29437219
C      0.00044781    -0.88152084     1.20109584
H      0.85532197     1.83769938     0.63076182
H     -0.02690340     1.96304524    -0.90820389
H     -0.90244310     1.83981648     0.63217887
H      0.07146490    -0.41348854    -2.15423179
H     -0.37690004    -3.12203310     1.27989268
H     -0.43110722    -0.56128682     2.14462360
      15
Molecule      16799 -1554.21482533   CC1=CC(=O)N2CC12
C     -0.01067652     1.48539977     0.06228607
C      0.00546781    -0.00458838    -0.01160125
C     -0.03973530    -0.79711414    -1.09537246
C      0.01479829    -2.22056709    -0.68895415
O      0.08926572    -3.20267817    -1.37822018
N     -0.01650729    -2.26276250     0.76864804
C      1.23526060    -1.77176857     1.37362769
C      0.05433569    -0.86830419     1.20647538
H      0.87957298     1.86011697     0.58158327
H     -0.05244958     1.93959849    -0.92987194
H     -0.87684003     1.83466194     0.63757771
H     -0.03692361    -0.49120581    -2.13296850
H      1.46614246    -2.18304285     2.35228598
H      2.08783541    -1.61437173     0.71749855
H     -0.53478345    -0.59388439     2.07775423
      15
Molecule      16800 -1561.72360364   NC1=CC(=O)C2CC12
N      0.07646325     1.33865973     0.10262337
C     -0.02414153    -0.01568055     0.03520226
C     -1.14561255    -0.78310051    -0.03025969
C     -0.79331354    -2.20286326     0.00689103
O     -1.53310349    -3.16490670     0.03203598
C      0.73314546    -2.27591402     0.01432233
C      1.42938588    -1.69379121    -1.19561870
C      1.21769748    -0.85249226     0.04906097
H      0.95919757     1.76868265    -0.11855500
H     -0.73917187     1.89919284    -0.08399859
H     -2.16355718    -0.42871623    -0.12050407
H      1.21358808    -3.07258866     0.56721507
H      2.43891987    -2.03839239    -1.39744976
H      0.83853450    -1.46199111    -2.07543267
H      2.06973352    -0.53431030     0.63910762
      14
Molecule      16801 -1432.20502173   NC1=CC(=O)C2NC12
N      0.07978396     1.34570862     0.08796111
C     -0.02858982    -0.00879597     0.03960546
C     -1.14737460    -0.77886761    -0.01695704
C     -0.79666645    -2.19910687     0.00898636
O     -1.52980994    -3.16502905     0.02729827
C      0.73402675    -2.25894038     0.03095298
N      1.34957280    -1.65141162    -1.18328477
C      1.20670943    -0.86348412     0.07176352
H      0.95939885     1.76339855    -0.16902493
H     -0.73380881     1.90131797    -0.12430773
H     -2.16479152    -0.42581657    -0.11937547
H      1.23574027    -3.07800564     0.53196019
H      2.31228279    -1.98698898    -1.24253643
H      2.08692686    -0.54193289     0.61804561
      13
Molecule      16802 -1367.37639097   NC1=CC(=O)C2OC12
N      0.07568283     1.34705807     0.09505537
C     -0.03730485    -0.00312660     0.03758547
C     -1.15374349    -0.77722084    -0.02577997
C     -0.79744613    -2.19628017     0.00277656
O     -1.52323104    -3.16650120     0.02540586
C      0.73964852    -2.25000130     0.02453656
O      1.34734647    -1.64260009    -1.13436247
C      1.20052401    -0.86492452     0.06290878
H      0.96138543     1.77159125    -0.12599604
H     -0.73624568     1.91564738    -0.08499222
H     -2.17232170    -0.42871167    -0.13215976
H      1.26677557    -3.09246327     0.46008031
H      2.11563256    -0.52902249     0.54251836
      14
Molecule      16803 -1440.07399047   NC1=CC(=O)N2CC12
N      0.07314097     1.34212147     0.11143953
C     -0.01815295    -0.01111603     0.02450554
C     -1.11349349    -0.81234131     0.02450018
C     -0.69719875    -2.21193927    -0.01192864
O     -1.35888046    -3.21386911    -0.10107490
N      0.77588806    -2.25128914     0.06089481
C      1.40333223    -1.76046570    -1.17391730
C      1.21151339    -0.85773622     0.00354702
H      0.92914631     1.78826667    -0.17422363
H     -0.76114321     1.89411037    -0.00360488
H     -2.14956178    -0.50837526    -0.01869867
H      2.39144731    -2.16088437    -1.38500967
H      0.76573798    -1.60016966    -2.03993609
H      2.05821123    -0.57098129     0.62181349
      18
Molecule      16804 -1783.80296978   CC1=CC(O)C2CC12
C     -0.03708244     1.50227576     0.07371037
C     -0.02402336     0.00862468    -0.00611770
C     -0.00856874    -0.75510276    -1.10358834
C     -0.01228117    -2.24184409    -0.79113986
O      0.98479517    -2.98819829    -1.47968097
C      0.08802440    -2.27288803     0.73812498
C      1.30329487    -1.64560658     1.38138201
C      0.02380779    -0.84629295     1.22869684
H      0.83470832     1.87509187     0.62616220
H     -0.03882893     1.96017488    -0.91880139
H     -0.92269940     1.85996103     0.61415005
H      0.03064514    -0.39308274    -2.12521744
H     -0.95245874    -2.70714852    -1.11393541
H      1.84096312    -2.65037199    -1.19392346
H     -0.40228480    -3.07624830     1.27389131
H      1.56642973    -2.00362552     2.37132587
H      2.15210284    -1.35446619     0.76908986
H     -0.53051873    -0.55639156     2.11487110
      17
Molecule      16805 -1659.56550756   CC1=CC(O)C2NC12
C     -0.02742196     1.50712107     0.06795498
C     -0.05090196     0.01482913    -0.01819547
C     -0.09425253    -0.75354079    -1.11107023
C     -0.03720188    -2.24338821    -0.80177115
O      1.07864897    -2.89035077    -1.39256434
C      0.01534798    -2.25939497     0.73173309
N      1.28832080    -1.67642768     1.21859772
C      0.03367734    -0.85961586     1.20159709
H      0.89463875     1.85712842     0.54911511
H     -0.09365537     1.96757669    -0.92106634
H     -0.86029565     1.88446394     0.67485957
H     -0.08223635    -0.39270279    -2.13386311
H     -0.91848083    -2.77701277    -1.17636553
H      1.84497440    -2.54022878    -0.91668436
H     -0.44066249    -3.06730889     1.29204114
H      1.45501421    -2.01114084     2.16630976
H     -0.39248893    -0.54910564     2.15013511
      16
Molecule      16806 -1595.86451132   CC1=CC(O)C2OC12
C     -0.03320136     1.50833772     0.07204640
C     -0.04424653     0.01658460    -0.02199188
C     -0.09420048    -0.75190562    -1.11501224
C     -0.03912348    -2.24151031    -0.80372562
O      1.06394980    -2.89695993    -1.40851549
C      0.03640804    -2.25606558     0.72848244
O      1.26266314    -1.67853017     1.20031478
C      0.05491348    -0.86883253     1.19127008
H      0.88716254     1.86547585     0.55073406
H     -0.10908335     1.97227324    -0.91452624
H     -0.86692220     1.87413409     0.68445841
H     -0.08787391    -0.39305705    -2.13861125
H     -0.93027694    -2.77053707    -1.16062030
H      1.84702303    -2.53291876    -0.97461868
H     -0.34329097    -3.09287546     1.30700488
H     -0.28751535    -0.55109735     2.17188266
      20
Molecule      16807 -1970.51213719   CC1C=C(C)C2CC12
C     -0.18783023     1.59168786     0.05924214
C      0.02389136     0.07097104     0.01206584
C      0.82410210    -0.41702524    -1.18158568
C      1.82068408    -1.24478829    -0.84808205
C      2.78505850    -1.92991266    -1.76450033
C      1.90395830    -1.39378607     0.64084396
C      2.24945905    -0.11770970     1.38466817
C      0.80489836    -0.50945871     1.19786383
H      0.76712918     2.12385606     0.10881659
H     -0.72071412     1.94127787    -0.83161375
H     -0.77962015     1.87756801     0.93504665
H     -0.97353975    -0.39527496    -0.00995552
H      0.59998848    -0.09579846    -2.19423244
H      2.58140965    -1.69701178    -2.81320046
H      3.81960391    -1.63915820    -1.54176559
H      2.73708557    -3.01996153    -1.64452577
H      2.17029507    -2.35054011     1.07873456
H      2.65200349    -0.21261204     2.38819617
H      2.66131574     0.70469244     0.80876676
H      0.25240559    -0.80414154     2.08270888
      19
Molecule      16808 -1845.08428950   CC1C=C(C)C2NC12
C     -0.11520598     1.58235340     0.07931754
C      0.01119069     0.05325350     0.01341374
C      0.79718416    -0.45101816    -1.18511151
C      1.81035349    -1.26077249    -0.85961730
C      2.79133312    -1.92606030    -1.77112981
C      1.88330553    -1.39075713     0.63232257
N      2.18599361    -0.08582201     1.29351282
C      0.78659868    -0.55754033     1.18447354
H      0.87464661     2.03513368     0.17587994
H     -0.59344441     1.97704351    -0.82312450
H     -0.72108727     1.88911184     0.93865905
H     -1.00188040    -0.37656252    -0.00106805
H      0.56246599    -0.13247820    -2.19633275
H      2.56725138    -1.72201629    -2.82164763
H      3.81359800    -1.58339068    -1.56652113
H      2.79212111    -3.01472669    -1.63073263
H      2.23287802    -2.30507845     1.10225030
H      2.50459650    -0.27134010     2.24368037
H      0.26109300    -0.82593688     2.09506483
      18
Molecule      16809 -1782.98469743   CC1C=C(C)C2OC12
C     -0.10324494     1.57684380     0.08680846
C      0.00876323     0.04653586     0.01253274
C      0.79097491    -0.45609375    -1.18902587
C      1.81094823    -1.25917782    -0.86568274
C      2.79065619    -1.92974825    -1.77469957
C      1.88049988    -1.37821340     0.62910416
O      2.14073324    -0.11360678     1.28680950
C      0.78748888    -0.56527430     1.17933885
H      0.89149587     2.01942358     0.18313764
H     -0.57717072     1.98007984    -0.81361402
H     -0.70377781     1.88567883     0.94856245
H     -1.00516048    -0.38014066     0.00480610
H      0.55295795    -0.13599764    -2.19902306
H      2.56256111    -1.73270591    -2.82555644
H      3.81364038    -1.58641506    -1.57612495
H      2.79133229    -3.01721070    -1.62696176
H      2.30714436    -2.24728849     1.12297818
H      0.29440318    -0.78100877     2.12397067
      16
Molecule      16810 -1556.07915597   CC1N=C(N)C2OC12
C     -0.05820556     1.56020121     0.04993054
C      0.05773142     0.03631323    -0.00741599
N      0.80976279    -0.39822019    -1.20023132
C      1.74159826    -1.20124314    -0.84211168
N      2.54353959    -1.89615744    -1.71318366
C      1.86963516    -1.39716563     0.64468681
O      2.14963124    -0.14477344     1.29980470
C      0.78669696    -0.57327592     1.19197867
H      0.93218309     2.00391385     0.18018280
H     -0.48985866     1.93762047    -0.88015339
H     -0.69547792     1.87393879     0.88319308
H     -0.95166392    -0.39739398    -0.05919255
H      2.48304124    -1.58530610    -2.67284499
H      3.48339428    -2.09143658    -1.40352259
H      2.28922511    -2.28814062     1.10310064
H      0.28641156    -0.78832753     2.13240221
      18
Molecule      16811 -1802.63390143   CC1CC(=O)C2CC12
C      0.05222572     1.59393487     0.00327582
C      0.01952768     0.06491639     0.03153554
C      0.65997913    -0.61821290    -1.19826316
C      1.21986061    -1.95441631    -0.68223487
O      1.37628850    -2.95368223    -1.33926966
C      1.45911389    -1.81733686     0.78699333
C      2.23454646    -0.57255726     1.20854320
C      0.74212034    -0.55300476     1.23586260
H      1.08251066     1.96423848    -0.03581817
H     -0.47825091     1.98456198    -0.87124686
H     -0.42003215     2.01598797     0.89676709
H     -1.02784609    -0.25862711     0.08640996
H     -0.03586140    -0.79414242    -2.02058627
H      1.48724211    -0.02224780    -1.60533928
H      1.53758145    -2.71641487     1.38460137
H      2.75604635    -0.64823326     2.15590907
H      2.77298794    -0.01014878     0.45280576
H      0.24477661    -0.52293626     2.19919861
      17
Molecule      16812 -1674.52094073   CC1CC(=O)C2CN12
C      0.03407987     1.59735581    -0.01670730
C      0.01682038     0.07515776     0.01374947
C      0.60274348    -0.62838252    -1.22726856
C      1.24732447    -1.90541584    -0.66233893
O      1.47927998    -2.92277916    -1.26268456
C      1.46649180    -1.66643005     0.80202772
C      2.18462798    -0.38978626     1.11754158
N      0.73529567    -0.45337381     1.21675649
H      1.05062508     1.98187299    -0.15224591
H     -0.57839127     1.97185503    -0.84247583
H     -0.36205061     2.00306385     0.91850500
H     -1.01796796    -0.26211648     0.14394561
H     -0.14748898    -0.88826712    -1.97592573
H      1.36848740    -0.03006931    -1.73604368
H      1.50851007    -2.51605740     1.47439076
H      2.70811947    -0.31497390     2.06579021
H      2.65069376     0.15542039     0.30028083
      17
Molecule      16813 -1676.86719864   CC1CC(=O)C2NC12
C      0.08129566     1.57855846     0.02889131
C      0.00871711     0.05157880     0.02568000
C      0.67379321    -0.62103810    -1.20182290
C      1.20828614    -1.96661226    -0.69610825
O      1.34251856    -2.97766719    -1.33737173
C      1.43946484    -1.81957025     0.78170290
N      2.17335163    -0.55289549     1.09328557
C      0.71378596    -0.59385286     1.22009677
H      1.12507816     1.90689933     0.04737701
H     -0.39506388     1.99884775    -0.86248955
H     -0.42350443     1.99844519     0.90582987
H     -1.04295759    -0.26095857     0.06391218
H      0.00061198    -0.76849538    -2.04797861
H      1.52734471    -0.02872824    -1.55092122
H      1.58728551    -2.69643402     1.40035316
H      2.59830745    -0.66277079     2.01137722
H      0.26549354    -0.53241086     2.20724823
      16
Molecule      16814 -1613.52200027   CC1CC(=O)C2OC12
C      0.10530805     1.57524670     0.03361120
C      0.00522662     0.04906718     0.02007312
C      0.65760501    -0.62782850    -1.21279208
C      1.21547243    -1.96495011    -0.70957785
O      1.37732905    -2.97085575    -1.35044986
C      1.44147974    -1.81575781     0.77461358
O      2.13124148    -0.58465812     1.07756801
C      0.71222051    -0.60696527     1.20229180
H      1.15441953     1.88716850     0.04604630
H     -0.36944671     2.00839797    -0.85208288
H     -0.38509876     1.99792467     0.91685975
H     -1.05135257    -0.24572571     0.06768478
H     -0.03176629    -0.79407160    -2.04229704
H      1.49245932    -0.02721643    -1.59142044
H      1.66411038    -2.67000350     1.40530467
H      0.32799236    -0.50018012     2.21426027
      17
Molecule      16815 -1679.25361715   CC1CC(=O)N2CC12
C     -0.23296746     1.56663689     0.00580230
C      0.06291231     0.06528978     0.00711449
C      0.94343608    -0.43464945    -1.15191392
C      1.88901227    -1.48286283    -0.54325446
O      2.60416841    -2.22937891    -1.14680451
N      1.80818575    -1.45757766     0.89628660
C      2.24164930    -0.12783073     1.41801011
C      0.80596312    -0.42975966     1.25062781
H      0.69257473     2.15174525     0.03257215
H     -0.78828684     1.85779303    -0.89136918
H     -0.83338738     1.85115079     0.87617936
H     -0.89073783    -0.47510998    -0.02335683
H      0.38296726    -0.87186000    -1.98041776
H      1.56189310     0.36282747    -1.58105907
H      2.70297399    -0.16854216     2.39921654
H      2.72306702     0.55388469     0.72109348
H      0.21605764    -0.65399012     2.13467247
      17
Molecule      16816 -1696.24406353   CC1NC(=O)C2CC12
C     -0.17280861     1.59951354     0.04197122
C      0.05976050     0.08915165     0.00312176
N      0.91235672    -0.32964540    -1.10463043
C      1.82624235    -1.31740363    -0.80787749
O      2.45478260    -1.96803017    -1.61324917
C      1.88087433    -1.40694195     0.69551184
C      2.24293201    -0.10884688     1.39036360
C      0.80064321    -0.48387850     1.21513691
H      0.77231284     2.14023997     0.14069876
H     -0.67101244     1.94350455    -0.87063814
H     -0.81381986     1.86153865     0.88962564
H     -0.91952592    -0.40979056    -0.06730047
H      0.67610706    -0.14716747    -2.06728154
H      2.14239421    -2.35827012     1.13826141
H      2.65555779    -0.19288994     2.38954706
H      2.66733110     0.69080906     0.79265839
H      0.21215880    -0.73411445     2.08911601
      16
Molecule      16817 -1569.47020803   CC1NC(=O)C2NC12
C     -0.07890553     1.58334817     0.05281978
C      0.02748083     0.05894887     0.01189256
N      0.81488717    -0.43010606    -1.11669550
C      1.82415423    -1.31234780    -0.82826575
O      2.52232913    -1.89830821    -1.62550698
C      1.86407080    -1.40574812     0.68249197
N      2.16755011    -0.08176130     1.29230772
C      0.77472603    -0.54784919     1.20211645
H      0.91455133     2.02278052     0.16515371
H     -0.53796930     1.96897206    -0.86334394
H     -0.70397476     1.89807586     0.89480800
H     -0.98275505    -0.37543751    -0.02175552
H      0.65498475    -0.13191050    -2.06565778
H      2.21494407    -2.31687664     1.14979142
H      2.50765420    -0.23787506     2.23919397
H      0.22315504    -0.78206371     2.10528271
      15
Molecule      16818 -1505.89973377   CC1NC(=O)C2OC12
C     -0.06631591     1.57424935     0.05471657
C      0.02038536     0.04813913     0.01135483
N      0.79071425    -0.45023283    -1.12490015
C      1.81742535    -1.31318834    -0.83933285
O      2.52778615    -1.88727547    -1.63311801
C      1.86483595    -1.39772587     0.67665435
O      2.13345773    -0.11083144     1.26883118
C      0.78158815    -0.55444900     1.19189272
H      0.93397939     2.00151265     0.15591358
H     -0.52803031     1.96519120    -0.85741021
H     -0.67769972     1.89790942     0.90281778
H     -0.99309086    -0.37880551    -0.00282310
H      0.64441986    -0.12726390    -2.06828375
H      2.29279655    -2.26228039     1.17090223
H      0.27596100    -0.72726252     2.13697751
      16
Molecule      16819 -1571.69723914   CC1NC(=O)N2CC12
C     -0.15640854     1.60042023     0.00959539
C      0.04414547     0.08440063     0.01631760
N      0.90175215    -0.39994065    -1.05092499
C      1.86559067    -1.30018583    -0.66429182
O      2.63201869    -1.88960837    -1.37987408
N      1.81507959    -1.42994541     0.77871545
C      2.21368694    -0.15659137     1.42953740
C      0.78200770    -0.47900225     1.23353060
H      0.80067328     2.12459883     0.07640410
H     -0.66298469     1.92433731    -0.90548524
H     -0.77943239     1.90226892     0.85741815
H     -0.94384674    -0.39756630    -0.03534221
H      0.72774877    -0.23454404    -2.02857209
H      2.66162021    -0.27575980     2.41082507
H      2.67356833     0.60191819     0.80210924
H      0.18184532    -0.79506240     2.08024071
      17
Molecule      16820 -1681.68772638   CC1OC(=N)C2CC12
C      0.12172455     1.54785728    -0.08123120
C     -0.00531302     0.04364042     0.09454371
O      0.50620131    -0.61699968    -1.08754999
C      1.14282216    -1.78982443    -0.76265489
N      1.41106300    -2.71293481    -1.58188949
C      1.46397651    -1.78563657     0.68824449
C      2.25551606    -0.57644380     1.15239519
C      0.76021511    -0.57445815     1.25653248
H      1.17027653     1.84801731    -0.15527849
H     -0.39698211     1.87143034    -0.98765098
H     -0.32710998     2.06271648     0.77399760
H     -1.06734622    -0.22473484     0.18553351
H      1.04796125    -2.48092430    -2.50798254
H      1.56369440    -2.73357094     1.19744352
H      2.81673161    -0.69510905     2.07192733
H      2.74110544     0.03813294     0.40184811
H      0.28523571    -0.59390098     2.22960848
      16
Molecule      16821 -1555.09082855   CC1OC(=N)C2NC12
C      0.20041854     1.52348395    -0.07284417
C     -0.03408525     0.03253252     0.09895014
O      0.43052609    -0.66184379    -1.08720724
C      1.13657810    -1.79063921    -0.77587524
N      1.45421738    -2.70358224    -1.58807143
C      1.44593190    -1.77707351     0.68074247
N      2.17107133    -0.53442225     1.06896096
C      0.71537021    -0.62217293     1.24988561
H      1.27221704     1.72694530    -0.12009067
H     -0.27390679     1.88034371    -0.99056983
H     -0.22979525     2.07148351     0.77179690
H     -1.10680369    -0.17990598     0.20143753
H      1.08754752    -2.49653380    -2.51905133
H      1.63794443    -2.70785479     1.19690330
H      2.63015467    -0.70330873     1.96149657
H      0.27997860    -0.62930837     2.24264039
      15
Molecule      16822 -1491.72366735   CC1OC(=N)C2OC12
C      0.20828650     1.51530527    -0.06668596
C     -0.04425145     0.02604078     0.09787146
O      0.41200688    -0.66902242    -1.09076680
C      1.12957152    -1.79103048    -0.78161859
N      1.46332108    -2.70070304    -1.58984395
C      1.44266218    -1.77194301     0.67675186
O      2.12359105    -0.55902268     1.05869100
C      0.71266128    -0.63254290     1.23912557
H      1.28258443     1.70580711    -0.11818023
H     -0.26331739     1.88118305    -0.98191673
H     -0.21058686     2.06580709     0.78154717
H     -1.11761826    -0.17815772     0.20887952
H      1.10065800    -2.50377721    -2.52468203
H      1.72051462    -2.67832480     1.20000302
H      0.34252627    -0.58719995     2.25897224
      16
Molecule      16823 -1554.84484484   CC1OC(=N)N2CC12
C      0.12873545     1.54943649    -0.11165014
C     -0.01816376     0.05329920     0.11275646
O      0.47505396    -0.66805557    -1.03149649
C      1.19751080    -1.76921856    -0.63853097
N      1.61787784    -2.67417168    -1.40538253
N      1.42366222    -1.76888226     0.77013689
C      2.23869886    -0.59014903     1.17150597
C      0.76369364    -0.55032230     1.27031226
H      1.17893073     1.82852733    -0.23008374
H     -0.41601576     1.85567088    -1.00854766
H     -0.28270840     2.09700888     0.74208335
H     -1.08044768    -0.19845441     0.23507962
H      1.32907715    -2.48072056    -2.36403587
H      2.83676708    -0.75092840     2.06184919
H      2.72656807    -0.02908782     0.37961986
H      0.27276348    -0.62710125     2.23483664
      16
Molecule      16824 -1630.97743117   CC1OC(=O)C2CC12
C      0.07678002     1.54527716    -0.07594958
C      0.00828787     0.03493503     0.07860520
O      0.58010015    -0.59422177    -1.09113242
C      1.30713532    -1.70920323    -0.76653030
O      1.66368466    -2.50058630    -1.59001057
C      1.54887902    -1.71821206     0.70999642
C      2.25338664    -0.47341975     1.22314241
C      0.75975605    -0.55871184     1.26510804
H      1.11303283     1.89073671    -0.11868794
H     -0.43107399     1.85810852    -0.99188960
H     -0.41509457     2.02875713     0.77392744
H     -1.04266734    -0.27975848     0.12781251
H      1.68981887    -2.67145103     1.19982729
H      2.78447533    -0.58142175     2.16168428
H      2.73599539     0.17945979     0.50367018
H      0.24779635    -0.61856824     2.21744279
      15
Molecule      16825 -1503.50013756   CC1OC(=O)C2NC12
C      0.15316474     1.52109591    -0.06647408
C     -0.01671112     0.01890524     0.08069425
O      0.51858438    -0.64272309    -1.09291075
C      1.29997972    -1.71468988    -0.78010961
O      1.68819271    -2.49714305    -1.59720189
C      1.53237905    -1.71483229     0.70563729
N      2.17352659    -0.44022187     1.13651280
C      0.71982814    -0.60991861     1.25619898
H      1.21490090     1.77576435    -0.07712518
H     -0.30853941     1.86678828    -0.99453422
H     -0.32821174     2.03628369     0.77110456
H     -1.08016293    -0.24601610     0.13628843
H      1.75820056    -2.64484389     1.21012631
H      2.60705554    -0.59814289     2.04398704
H      0.24673621    -0.65352763     2.23044709
      14
Molecule      16826 -1439.34168692   CC1OC(=O)C2OC12
C      0.16127019     1.51419707    -0.05942231
C     -0.02432495     0.01229946     0.07697023
O      0.50895634    -0.64711393    -1.09861983
C      1.29874782    -1.71290313    -0.78809414
O      1.69786607    -2.49184200    -1.60214104
C      1.53455595    -1.70688221     0.70283987
O      2.12814702    -0.46471121     1.12661193
C      0.71680636    -0.62023991     1.24392301
H      1.22584452     1.75820152    -0.06777322
H     -0.29369154     1.86899796    -0.98701806
H     -0.31520087     2.03010606     0.78003015
H     -1.08891209    -0.24674690     0.13642732
H      1.84366614    -2.60703519     1.22045073
H      0.30333460    -0.61174412     2.24762739
      15
Molecule      16827 -1505.73156123   CC1OC(=O)N2CC12
C     -0.11531430     1.57565835    -0.03278653
C      0.08053318     0.06946326     0.02321190
O      0.91786922    -0.36473077    -1.06408433
C      1.86630396    -1.25437336    -0.64137773
O      2.62012666    -1.80124931    -1.38278515
N      1.81315531    -1.42548301     0.78407219
C      2.20892223    -0.15989725     1.46494667
C      0.78268357    -0.48710233     1.25555093
H      0.83745374     2.10132954     0.07109240
H     -0.57053230     1.86608892    -0.98297515
H     -0.77848822     1.89428457     0.77759899
H     -0.88824656    -0.43350348    -0.08949134
H      2.66056944    -0.30711213     2.43991900
H      2.66829529     0.61268484     0.85481258
H      0.17021048    -0.82067429     2.08640361
      17
Molecule      16828 -1671.18823794   CN1CC(=O)C2CC12
C      0.07361597     1.51044434    -0.00340001
N      0.05838160     0.06008297     0.03191437
C      0.54534240    -0.59659853    -1.17785802
C      1.09471727    -1.95260688    -0.70766269
O      1.22973468    -2.93216341    -1.39509415
C      1.35678692    -1.83164528     0.75768182
C      2.21858187    -0.63444689     1.17570028
C      0.72074630    -0.53088759     1.17639792
H      1.08558859     1.93707552    -0.13272010
H     -0.55148995     1.86569504    -0.82861851
H     -0.34392142     1.90493368     0.92842005
H     -0.24669148    -0.73963614    -1.91958722
H      1.36214598    -0.04325999    -1.67793697
H      1.36264272    -2.72886401     1.36210155
H      2.72868559    -0.74011764     2.12666781
H      2.79097767    -0.11652864     0.41368537
H      0.18982509    -0.43753481     2.11846877
      16
Molecule      16829 -1615.37629075   OC1CC(=O)C2CC12
O     -0.12716883     1.47011373     0.11034745
C     -0.01032787     0.06217781    -0.02298521
C      0.75139017    -0.63204503     1.12900817
C      0.02784577    -1.97178147     1.34003587
O      0.52349123    -2.97991700     1.77699358
C     -1.36700897    -1.82521635     0.82397759
C     -2.11503928    -0.58153906     1.29057747
C     -1.40288430    -0.55697809    -0.01858497
H      0.75159794     1.85290114     0.02232839
H      0.47496233    -0.18982650    -0.97793578
H      1.81164533    -0.80113410     0.93147556
H      0.67555079    -0.02768264     2.04057834
H     -1.92604507    -2.72064170     0.58454154
H     -3.19617125    -0.65519003     1.27111628
H     -1.72326460    -0.00772487     2.12250208
H     -1.98170341    -0.51656979    -0.93343268
      15
Molecule      16830 -1490.54332204   OC1CC(=O)C2NC12
O     -0.02178100     1.42062977     0.00674462
C      0.02123724     0.01349226    -0.09118804
C      0.80919573    -0.69237037     1.04555824
C      0.06318409    -2.00109124     1.32011008
O      0.52962348    -3.02738246     1.74285326
C     -1.35429750    -1.80801138     0.85330933
N     -1.91897030    -0.50307701     1.31808201
C     -1.36995038    -0.61673162    -0.03929250
H     -0.54929847     1.62002108     0.79077458
H      0.48519480    -0.20300526    -1.05868011
H      1.85642288    -0.88305518     0.80741259
H      0.77878282    -0.07682629     1.95107950
H     -2.00799763    -2.66362160     0.73323716
H     -2.93334069    -0.57582832     1.28472469
H     -2.03296122    -0.54604944    -0.89484228
      14
Molecule      16831 -1424.34483812   OC1CC(=O)C2OC12
O     -0.12485962     1.45856172     0.08028864
C      0.00657687     0.05446041     0.01146401
C      0.72351984    -0.60631073     1.21493035
C      0.04580985    -1.97414109     1.36407945
O      0.54407047    -2.99536420     1.75829582
C     -1.35299994    -1.82318021     0.81557769
O     -1.97157995    -0.61908246     1.30479450
C     -1.37467174    -0.58171876     0.01574275
H      0.75283580     1.84873411     0.02069525
H      0.50762101    -0.24756098    -0.92277047
H      1.80187260    -0.71932412     1.09334569
H      0.52696202    -0.01134870     2.11254182
H     -1.99746778    -2.68046845     0.65144109
H     -2.05350052    -0.43742792    -0.82000188
      15
Molecule      16832 -1491.68852682   OC1CC(=O)N2CC12
O     -0.15675715     1.45892022     0.30091988
C      0.00426581     0.07715555     0.01407181
C      0.71885333    -0.69027142     1.14502735
C     -0.42323387    -1.18081265     2.04273783
O     -0.38736887    -1.39403123     3.22171999
N     -1.57619439    -1.37144933     1.21776042
C     -2.38298235    -0.15475213     0.99181590
C     -1.38000017    -0.58871515    -0.01251541
H      0.71811932     1.85484267     0.37070001
H      0.50738242    -0.05867732    -0.95119766
H      1.23212907    -1.57040628     0.73887685
H      1.44669151    -0.10154670     1.70687959
H     -3.43925076    -0.33731106     0.81992148
H     -2.15052942     0.72314367     1.58505975
H     -1.70379682    -1.06187264    -0.93386222
      22
Molecule      16833 -2101.51728903   CC1CC(C)C2CC12
C     -0.03950421     1.57736920     0.01250665
C      0.04518064     0.04976986     0.02311329
C      0.80554500    -0.54938440    -1.18437577
C      1.32191683    -1.93286620    -0.72123546
C      2.54379402    -2.43422053    -1.49357146
C      1.53440177    -1.75963557     0.78177452
C      2.26558181    -0.52305019     1.24980060
C      0.75497027    -0.54926241     1.23618910
H      0.96034589     2.02428323     0.04669238
H     -0.53947339     1.94190545    -0.89160163
H     -0.60020016     1.95110237     0.87599501
H     -0.97810444    -0.35214938     0.01841590
H      0.17873714    -0.61735094    -2.07846601
H      1.65263843     0.09574368    -1.44975831
H      0.50997161    -2.66297482    -0.84914203
H      3.39121975    -1.75060893    -1.37050310
H      2.85982189    -3.42197219    -1.14123369
H      2.33117117    -2.51587474    -2.56520194
H      1.59729362    -2.65214267     1.39606331
H      2.75160240    -0.57357178     2.21801172
H      2.79703435     0.08988472     0.52876599
H      0.23635799    -0.53875248     2.18950197
      20
Molecule      16834 -1917.16567470   CC1CC(C)C2OC12
C      0.02006526     1.57649729     0.03785887
C      0.02334932     0.04670915     0.02280456
C      0.76712198    -0.57210481    -1.18932594
C      1.30836693    -1.94992253    -0.72665832
C      2.57773746    -2.39755275    -1.45385522
C      1.48214324    -1.76095150     0.77189206
O      2.16074757    -0.54217175     1.12041806
C      0.72655733    -0.58693833     1.21257346
H      1.04471852     1.95755831     0.09636336
H     -0.44145431     1.98002239    -0.86930404
H     -0.53588290     1.96742908     0.89681682
H     -1.01508219    -0.31490792     0.03721989
H      0.12594400    -0.65374893    -2.07117353
H      1.60989744     0.07172737    -1.45953923
H      0.52828311    -2.71295370    -0.86291979
H      3.39013370    -1.68669304    -1.27154951
H      2.90839902    -3.38422113    -1.11200280
H      2.41423013    -2.45706163    -2.53482771
H      1.69359854    -2.60903888     1.42008767
H      0.32478497    -0.48220510     2.21842290
      20
Molecule      16835 -1914.19190733   CC1CC(O)C2CC12
C     -0.00656178     1.57245164     0.00255788
C      0.04772008     0.04337169     0.01250072
C      0.77474330    -0.57343138    -1.20407731
C      1.28634781    -1.95648300    -0.73458319
O      2.47689895    -2.38170796    -1.38594614
C      1.52278097    -1.79528887     0.75491490
C      2.28078834    -0.56877877     1.19841441
C      0.77216038    -0.56610448     1.21333850
H      1.00246438     1.99894672     0.01346959
H     -0.52065514     1.94698180    -0.88933206
H     -0.53971171     1.95559125     0.87927761
H     -0.98312813    -0.33710353     0.02882500
H      0.13115705    -0.63943678    -2.08683209
H      1.64208643     0.03470896    -1.48468907
H      0.49463675    -2.71032914    -0.87644808
H      2.27092236    -2.52227183    -2.31554106
H      1.57955552    -2.69112255     1.36250260
H      2.78236477    -0.62681482     2.15795421
H      2.81720473     0.01537111     0.45888925
H      0.27156676    -0.54528440     2.17590600
      19
Molecule      16836 -1787.22289638   CC1CC(O)C2CN12
C     -0.02574030     1.56470003    -0.01071575
C      0.05667908     0.04330804    -0.00341864
C      0.72000050    -0.58734924    -1.24783872
C      1.31190094    -1.91644921    -0.72610613
O      2.51965613    -2.31490623    -1.35748602
C      1.55991520    -1.64154416     0.74821585
C      2.24879007    -0.37154182     1.08606355
N      0.78446441    -0.46919235     1.18762264
H      0.96936784     2.01348401    -0.10033522
H     -0.63024812     1.91552271    -0.85318208
H     -0.48093045     1.92880665     0.91469918
H     -0.95976230    -0.35956663     0.09397284
H      0.01067933    -0.73031188    -2.06777983
H      1.53720362     0.03477701    -1.62793152
H      0.56225101    -2.71908437    -0.80741927
H      2.31083738    -2.58190963    -2.25805922
H      1.60472962    -2.48825971     1.42651050
H      2.75744536    -0.27570693     2.04035169
H      2.69685851     0.20160570     0.27981005
      19
Molecule      16837 -1792.79831802   CC1CC(O)C2NC12
C      0.05929435     1.56306278    -0.03360707
C      0.01858398     0.03508974     0.02265872
C      0.64722033    -0.66049642    -1.20876199
C      1.20366363    -2.02737136    -0.72333344
O      2.35039296    -2.46149671    -1.43076548
C      1.45086720    -1.81494873     0.76233157
N      2.25312099    -0.58522507     0.98479567
C      0.78459814    -0.56970884     1.19351745
H      1.09590279     1.91310358    -0.07039467
H     -0.45981044     1.94138577    -0.92034882
H     -0.41816554     2.00848621     0.84620934
H     -1.02584878    -0.29055000     0.12551655
H     -0.05835241    -0.77307916    -2.03546557
H      1.48788791    -0.06554290    -1.57844704
H      0.46016769    -2.82117077    -0.85776220
H      3.04944574    -1.83487589    -1.20550279
H      1.59803544    -2.66689851     1.41797310
H      2.71495751    -0.64943969     1.88819655
H      0.41116263    -0.44170884     2.20545031
      18
Molecule      16838 -1730.20424848   CC1CC(O)C2OC12
C      0.06813879     1.56331702    -0.01784127
C      0.02421425     0.03446421     0.02074835
C      0.65331855    -0.65221225    -1.21630483
C      1.21083747    -2.01910513    -0.73638176
O      2.33917564    -2.47321318    -1.45972450
C      1.47508631    -1.79822347     0.74332505
O      2.22087603    -0.58741328     0.97864937
C      0.79694569    -0.57778514     1.18039150
H      1.10473278     1.91338434    -0.05614825
H     -0.45450719     1.95133065    -0.89788234
H     -0.40359913     1.99853324     0.86966543
H     -1.02007067    -0.29133579     0.12760844
H     -0.05211569    -0.76300104    -2.04269430
H      1.49153280    -0.05164004    -1.58343326
H      0.45824155    -2.80872342    -0.84872260
H      3.05021982    -1.84502484    -1.28508623
H      1.71424762    -2.63017664     1.40052332
H      0.48033224    -0.41667094     2.20862609
      20
Molecule      16839 -1917.35643758   CC1OC(C)C2CC12
C      0.06820983     1.55266996    -0.07245551
C      0.06479126     0.03650539     0.04448432
O      0.76392914    -0.50969361    -1.07643450
C      1.21338292    -1.82525558    -0.74346152
C      2.37539218    -2.18705878    -1.65520549
C      1.51005674    -1.76347080     0.75065166
C      2.27363569    -0.55251512     1.22543409
C      0.76579346    -0.55707499     1.26122698
H      1.08890274     1.94246221    -0.02566543
H     -0.37765921     1.86261275    -1.02182613
H     -0.51228333     1.99795609     0.74161753
H     -0.97916694    -0.32460960     0.04041544
H      0.39189389    -2.54697139    -0.90014675
H      3.22197413    -1.51504992    -1.48894103
H      2.70299971    -3.21376938    -1.46414118
H      2.07446991    -2.11201593    -2.70400641
H      1.56005794    -2.69019393     1.31046617
H      2.79329574    -0.63316183     2.17347767
H      2.77276146     0.06759623     0.48779516
H      0.24571078    -0.55972902     2.21212933
      19
Molecule      16840 -1792.05660182   CC1OC(C)C2NC12
C      0.18818639     1.55939224    -0.08897258
C      0.05198517     0.05010676     0.03992370
O      0.66306033    -0.55894134    -1.09967872
C      1.21148590    -1.83498265    -0.76204438
C      2.42903502    -2.08373165    -1.63886024
C      1.47874876    -1.75790593     0.73290540
N      2.22472453    -0.53673297     1.10600078
C      0.75211031    -0.57655538     1.23548429
H      1.24415284     1.83765783    -0.05591201
H     -0.23747833     1.89870868    -1.03717659
H     -0.34139895     2.06435364     0.72562683
H     -1.01522646    -0.22929364     0.08955683
H      0.45837883    -2.62504823    -0.92966008
H      3.20320952    -1.34733443    -1.41090610
H      2.82821357    -3.08872577    -1.46663463
H      2.15937096    -1.99805256    -2.69496489
H      1.59955701    -2.66801912     1.31104496
H      2.64117131    -0.67121317     2.02421279
H      0.29032984    -0.53951012     2.21657167
      18
Molecule      16841 -1729.84531307   CC1OC(C)C2OC12
C      0.21021740     1.55524006    -0.08913040
C      0.04522050     0.04833742     0.03931219
O      0.63427573    -0.57444805    -1.10426239
C      1.20585406    -1.83952022    -0.76441151
C      2.43606636    -2.06524387    -1.63050045
C      1.46805357    -1.75401434     0.72904333
O      2.17721736    -0.56469855     1.10093976
C      0.74912968    -0.58461681     1.22689073
H      1.27180233     1.81341305    -0.06940121
H     -0.21874199     1.90245591    -1.03265859
H     -0.29844203     2.07057804     0.73184996
H     -1.02613901    -0.21157294     0.10504430
H      0.47101929    -2.64680562    -0.93172058
H      3.19326803    -1.31196353    -1.39980735
H      2.85592251    -3.06045272    -1.45275445
H      2.17212675    -1.98620398    -2.68828195
H      1.67208308    -2.64409039     1.31813511
H      0.35011462    -0.49378057     2.23358276
      18
Molecule      16842 -1726.67576274   OC1CC(O)C2CC12
O     -0.07531209     1.44713575     0.03596459
C     -0.00249609     0.02815214     0.00827578
C      0.69865149    -0.59252693     1.23887002
C      0.03371613    -1.97366980     1.44262057
O     -0.00562309    -2.40503810     2.79611913
C     -1.37401769    -1.80305347     0.90118147
C     -2.13157547    -0.57526913     1.33440775
C     -1.39626974    -0.57288371     0.01973882
H      0.81932506     1.79254476    -0.04550267
H      0.50656601    -0.30046517    -0.91210621
H      1.78481449    -0.65855972     1.11929211
H      0.49837609     0.03166730     2.11507139
H      0.55046380    -2.72725763     0.82673538
H      0.89828235    -2.57170561     3.08159580
H     -1.93117004    -2.69607919     0.64285179
H     -3.21320503    -0.62908403     1.28660645
H     -1.75613618     0.02114575     2.15730682
H     -1.97010371    -0.54388470    -0.89923978
      17
Molecule      16843 -1606.55539014   OC1CC(O)C2NC12
O      0.06708636     1.38648288    -0.03482414
C      0.03080729    -0.02652382    -0.09633574
C      0.81139805    -0.73343916     1.04227959
C      0.06405439    -2.05557227     1.35682360
O      0.12996744    -2.45115152     2.71360642
C     -1.35460192    -1.80096965     0.86834167
N     -1.87804018    -0.51804002     1.40456873
C     -1.37425388    -0.60155175     0.00934195
H     -0.40674894     1.63046773     0.76990682
H      0.45145919    -0.28491131    -1.07441053
H      1.86147720    -0.89545063     0.79203778
H      0.78470840    -0.09680529     1.93182263
H      0.49413202    -2.88916727     0.79070054
H     -0.35089943    -1.77816001     3.21109013
H     -2.04160676    -2.63029762     0.73665994
H     -2.89424092    -0.54430540     1.39113316
H     -2.07693227    -0.47426822    -0.80744603
      16
Molecule      16844 -1542.96546308   OC1CC(O)C2OC12
O      0.10208367     1.39003300    -0.06258524
C      0.03739255    -0.02242054    -0.08088254
C      0.81042799    -0.72021656     1.06707433
C      0.06297824    -2.04511559     1.36417190
O      0.15109676    -2.48439146     2.70537136
C     -1.35826265    -1.76526935     0.90090491
O     -1.85295683    -0.51013459     1.40828553
C     -1.37331730    -0.57510475     0.05062315
H     -0.33551861     1.68004121     0.74667631
H      0.44145594    -0.31709605    -1.05644169
H      1.86434052    -0.87530522     0.83133070
H      0.76522511    -0.08478202     1.95731237
H      0.47368976    -2.86565097     0.76429327
H     -0.29119086    -1.82018391     3.24732567
H     -2.09354616    -2.56264465     0.83547948
H     -2.12101557    -0.39094636    -0.71603365
      15
Molecule      16845 -1543.46119556   N=C1OC2CC2C=C1
N     -0.06648118     1.28116094     0.57761997
C      0.02599205     0.13699181     0.02753326
O     -1.15182712    -0.42673227    -0.36861960
C     -1.17871614    -1.57383475    -1.17314559
C     -0.58780991    -1.59158722    -2.54534647
C      0.07381099    -2.38039760    -1.40728796
C      1.28887636    -1.82002526    -0.79378600
C      1.25906790    -0.64045539    -0.16351988
H      0.85756344     1.59729990     0.86724983
H     -2.11382651    -2.09611254    -1.00892925
H     -1.10824598    -2.14959249    -3.31594660
H     -0.06312353    -0.70621833    -2.88637584
H     -0.00428529    -3.46178353    -1.44135486
H      2.21494660    -2.38274118    -0.86961111
H      2.15611788    -0.20954785     0.26746223
      16
Molecule      16846 -1673.09084665   O=C1CC2CC2C=C1
O      0.01230041     0.05061766    -0.65459263
C      0.00232792     1.15026580    -0.13578198
C     -1.32041376     1.83373837     0.22413342
C     -1.24426551     2.90055941     1.29813777
C     -0.56521746     2.65237856     2.60978377
C      0.09795303     3.55645466     1.56982492
C      1.26864813     3.03152748     0.84577685
C      1.24034083     1.91377345     0.10185367
H     -1.67981015     2.28620973    -0.71059721
H     -2.04221701     1.05174558     0.47973328
H     -2.10376330     3.56307392     1.33469956
H     -0.97249060     3.12473927     3.49681463
H     -0.09496389     1.68951637     2.77977310
H      0.11572173     4.61663197     1.79784115
H      2.20464105     3.57340047     0.96414902
H      2.13579819     1.51319869    -0.36177361
      15
Molecule      16847 -1545.20190683   O=C1CC2CN2C=C1
O     -0.08725563     0.01354214    -0.61909959
C     -0.03538960     1.17854697    -0.27724758
C     -1.31884431     1.93148071     0.11362075
C     -1.19514570     3.44929771     0.05950770
C     -0.74824741     4.27506162     1.22725475
N      0.13116169     4.06247875     0.06942231
C      1.23933923     3.22797004     0.17303210
C      1.22135223     1.91057824    -0.10610145
H     -2.11519130     1.58941569    -0.55096906
H     -1.58779605     1.58323910     1.11807760
H     -1.86338950     3.94159043    -0.64297755
H     -1.11998352     5.28701474     1.35767053
H     -0.49358495     3.74756569     2.14349245
H      2.15946685     3.74715712     0.43293187
H      2.13897296     1.33671537    -0.15852342
      15
Molecule      16848 -1547.67429414   O=C1CC2NC2C=C1
O      0.02195771     0.00757594    -0.51450876
C      0.00445805     1.13090685    -0.05384174
C     -1.32278000     1.82658752     0.26312936
C     -1.23619965     2.94871064     1.27096764
N     -0.54543439     2.64491495     2.52638405
C      0.08981627     3.57531920     1.54738735
C      1.27947507     3.04999901     0.84315406
C      1.24481235     1.91201078     0.13750845
H     -1.69406866     2.22618754    -0.69065018
H     -2.03765110     1.06149567     0.58006152
H     -2.10710888     3.59929131     1.31950537
H     -0.95257749     3.18536510     3.28652045
H      0.11392673     4.62791731     1.81314471
H      2.20741952     3.60803662     0.93972504
H      2.13342997     1.49712159    -0.32694497
      14
Molecule      16849 -1484.68175609   O=C1CC2OC2C=C1
O     -0.04186563     0.42490599     1.02519166
C     -0.03083026     1.27587067     0.16045158
C     -1.32563328     1.70773426    -0.53386815
C     -1.28335059     3.07092724    -1.17809355
O     -0.81054985     4.14644458    -0.37668172
C      0.02098419     3.69723851    -1.46932540
C      1.25837485     2.97348058    -1.09220159
C      1.23207329     1.88028445    -0.31904349
H     -1.53573383     0.95656948    -1.30790985
H     -2.14106030     1.63855230     0.19254533
H     -2.13114792     3.32409774    -1.81556112
H      0.09905229     4.41361805    -2.28385090
H      2.20290623     3.37816229    -1.44535974
H      2.14061786     1.38512263     0.00794780
      15
Molecule      16850 -1543.05017686   O=C1CN2CC2C=C1
O     -0.05020637     0.18933610     0.76431788
C     -0.03494502     1.23688756     0.14824078
C     -1.33564675     1.83730455    -0.40322430
N     -1.36364264     3.26946999    -0.70188675
C     -0.94240346     4.20656359     0.31985110
C     -0.07468917     3.95047378    -0.88408509
C      1.17550963     3.19477402    -0.69497738
C      1.20536893     1.95545484    -0.17995723
H     -1.55826526     1.29688740    -1.33266598
H     -2.14485152     1.60381830     0.29423688
H     -1.52070618     5.12518664     0.37705370
H     -0.57241187     3.82816864     1.27095148
H     -0.06401950     4.69825460    -1.67375139
H      2.09674705     3.69560481    -0.98374450
H      2.13468365     1.42550208     0.00013276
      15
Molecule      16851 -1564.14453517   O=C1NC2CC2C=C1
O     -0.01782339    -0.07346549     0.02740785
C      0.00634053     1.14618618     0.00302730
N     -1.14916656     1.89184577    -0.04711277
C     -1.23789549     3.31320125     0.07446629
C     -0.79393684     4.02215169     1.32594484
C      0.06965974     4.07654744     0.06707845
C      1.29770462     3.26179017    -0.01800834
C      1.26788125     1.92461619    -0.01558049
H     -1.99790454     1.34826584     0.00514429
H     -2.07328042     3.73683761    -0.47389462
H     -1.31266985     4.93014434     1.61247257
H     -0.42990202     3.41265196     2.14519980
H      0.09483949     5.02812639    -0.45348056
H      2.24575502     3.78908099    -0.09022424
H      2.16729221     1.32223209    -0.05766884
      14
Molecule      16852 -1494.59640570   O=C1OC2CC2C=C1
O     -0.00966395     0.08726788    -0.69304438
C      0.01715935     1.12875903    -0.09117859
O     -1.16192183     1.64657113     0.37467645
C     -1.20482762     2.77746615     1.20630072
C     -0.58548083     2.76800804     2.56343891
C      0.04239520     3.60020001     1.43865849
C      1.25350792     3.08285728     0.78532757
C      1.24312936     1.91944395     0.12450305
H     -2.15255285     3.28516204     1.07117746
H     -1.09730120     3.29886467     3.35815289
H     -0.04244978     1.88090690     2.86938790
H     -0.05373888     4.67821993     1.50933440
H      2.16553244     3.67012845     0.85234945
H      2.12711791     1.50622698    -0.34486245
      17
Molecule      16853 -1675.86694854   N=C1CC2CC2CO1
N     -0.18623776     1.33758677     0.11201648
C     -0.02860912     0.10258389    -0.11945648
C     -1.14438191    -0.88899887     0.11928351
C     -1.17850878    -2.01169392    -0.90225517
C     -0.74538527    -1.76347916    -2.32891026
C      0.16409968    -2.49479373    -1.37315633
C      1.35525772    -1.78436374    -0.77012575
O      1.15315601    -0.37474694    -0.61513211
H      0.67996688     1.84248775    -0.08932804
H     -1.00913707    -1.32503251     1.11942703
H     -2.07590477    -0.31987176     0.14837116
H     -1.96152705    -2.74630870    -0.74408919
H     -1.22413642    -2.34438827    -3.10891142
H     -0.48167109    -0.75346062    -2.62287552
H      0.31757193    -3.55915390    -1.52345052
H      1.60260742    -2.22627961     0.20631210
H      2.24149650    -1.86863405    -1.40618303
      16
Molecule      16854 -1550.36191719   N=C1CC2NC2CO1
N     -0.02696965     0.86552231     1.07631658
C      0.04421702     0.08084592     0.08435559
C     -1.19586254    -0.39806976    -0.63928463
C     -1.10254823    -1.88444899    -0.95064284
N     -0.92095957    -2.24549601    -2.36649529
C      0.22414145    -2.33642776    -1.43892744
C      1.24469172    -1.22245891    -1.54869017
O      1.24167624    -0.38660565    -0.37506291
H      0.91246816     1.08340900     1.41646338
H     -2.05847740    -0.14662768    -0.02261602
H     -1.29157429     0.14575189    -1.58656686
H     -1.67385950    -2.55641190    -0.31733152
H     -1.29584470    -3.17546560    -2.53684674
H      0.58604357    -3.31910473    -1.15292756
H      2.26718019    -1.59825694    -1.61755849
H      1.03307769    -0.61900676    -2.43829540
      15
Molecule      16855 -1486.80901319   N=C1CC2OC2CO1
N     -0.05387445     1.04351599     0.87805375
C      0.02896521     0.09388038     0.04489509
C     -1.20954978    -0.50982294    -0.58352749
C     -1.10209061    -2.02330045    -0.68383211
O     -0.88350995    -2.56161667    -1.98928457
C      0.21576264    -2.54109348    -1.07393274
C      1.26577295    -1.47385741    -1.31696733
O      1.23109300    -0.44228895    -0.31351698
H      0.88011580     1.32845903     1.18062039
H     -2.06897526    -0.18638472     0.00289508
H     -1.32942561    -0.11246222    -1.59869021
H     -1.75196424    -2.62119103    -0.04918247
H      0.55051296    -3.51943814    -0.73756023
H      2.27899572    -1.87591337    -1.26449659
H      1.11240203    -1.03793458    -2.31111072
      17
Molecule      16856 -1674.55984632   N=C1CCC2CC2O1
N     -0.13124990     1.30997442     0.41341187
C     -0.06437555     0.11037311     0.01638248
C     -1.25556161    -0.81380815     0.06011909
C     -1.30892366    -1.70192278    -1.19410683
C     -0.01713451    -2.50409976    -1.26543994
C      1.07028429    -2.16760240    -2.26367169
C      1.21289378    -1.76070127    -0.82588897
O      1.09652294    -0.38820644    -0.52087660
H      0.77790985     1.76503330     0.30235535
H     -1.17902106    -1.45500166     0.94791377
H     -2.14377503    -0.19241896     0.18151762
H     -2.17513886    -2.36764242    -1.15284469
H     -1.43441306    -1.07599763    -2.08402928
H     -0.08712254    -3.53902698    -0.94568573
H      1.70280330    -2.96497789    -2.63756858
H      0.86687329    -1.37330697    -2.97438382
H      1.95654888    -2.24829771    -0.20320920
      16
Molecule      16857 -1546.59121279   N=C1CN2CC2CO1
N     -0.15478154     1.34654951     0.14773335
C     -0.02081754     0.11492482    -0.10670705
C     -1.16148013    -0.86365328     0.09553274
N     -1.27065771    -1.93431269    -0.90028458
C     -0.85520286    -1.61662968    -2.27324412
C      0.01872058    -2.42422975    -1.38124394
C      1.25500553    -1.81069785    -0.76411935
O      1.14691817    -0.39428643    -0.60398578
H      0.72297695     1.84175574    -0.02674172
H     -1.04887421    -1.34433503     1.07599091
H     -2.08806898    -0.28795921     0.12349674
H     -1.43642852    -2.10606603    -3.04869808
H     -0.54688610    -0.60078488    -2.50526074
H      0.08415452    -3.50252153    -1.51999856
H      1.45377024    -2.27787286     0.21147791
H      2.13534073    -1.96956221    -1.39333371
      16
Molecule      16858 -1546.55544475   N=C1CNC2CC2O1
N     -0.11302174     1.29050585     0.48939216
C     -0.05233610     0.11821034     0.02236067
C     -1.24898616    -0.80840521     0.03811191
N     -1.23447677    -1.62015358    -1.17729058
C     -0.08075485    -2.47689126    -1.20264652
C      0.97448634    -2.20822802    -2.25983462
C      1.17931173    -1.74777788    -0.84349802
O      1.09045879    -0.37108129    -0.55281198
H      0.79696521     1.74945053     0.40832260
H     -1.22205107    -1.40758706     0.96659358
H     -2.14227266    -0.18384802     0.07113838
H     -2.09633930    -2.13363595    -1.30153937
H     -0.18773402    -3.49442428    -0.82495622
H      1.58597469    -3.02863916    -2.61869923
H      0.72424760    -1.44496166    -2.98677087
H      1.92981613    -2.23930697    -0.23259717
      15
Molecule      16859 -1480.65502783   N=C1COC2CC2O1
N     -0.10065987     1.28776170     0.48526142
C     -0.03343888     0.11995804     0.01039208
C     -1.24826970    -0.78143951    -0.04108682
O     -1.23164155    -1.60388473    -1.20109776
C     -0.11473851    -2.44010049    -1.18981094
C      0.93597539    -2.19210121    -2.24133385
C      1.17369499    -1.76980907    -0.81513603
O      1.12155717    -0.39220072    -0.51434161
H      0.81791527     1.73613053     0.46273429
H     -1.29803572    -1.39555840     0.87110816
H     -2.13988618    -0.15705156    -0.08627092
H     -0.30939588    -3.45554317    -0.84720479
H      1.49697126    -3.03510304    -2.62826427
H      0.72059736    -1.40128236    -2.95048269
H      1.91234014    -2.28937199    -0.21349112
      15
Molecule      16860 -1488.42422256   N=C1OCC2CC2O1
N     -0.10437117     1.15202980     0.54036475
C     -0.00484060     0.04703615    -0.05888200
O      1.17021318    -0.63253136    -0.19343684
C      1.33986880    -1.52297981    -1.30606592
C      0.18175477    -2.48361141    -1.41014514
C     -0.47827597    -2.95028869    -0.12534011
C     -1.10911119    -1.87770834    -0.96946810
O     -1.11671555    -0.52470921    -0.57005511
H      0.82296661     1.47304317     0.81026507
H      1.43576080    -0.93779466    -2.23081582
H      2.29024828    -2.02939393    -1.11849859
H      0.19475456    -3.14156870    -2.27289196
H     -0.95545777    -3.92353966    -0.11780383
H     -0.01981129    -2.65800146     0.81237356
H     -2.03489611    -2.08262214    -1.49140619
      17
Molecule      16861 -1691.17629706   O=C1CC2CC2CN1
O      0.01989963    -0.07857831     0.07079405
C     -0.00764090     1.13544383    -0.00644274
C     -1.30476763     1.94732779    -0.01846201
C     -1.24959140     3.15614385    -0.94764793
C     -1.18912259     4.56148953    -0.40665722
C      0.05570393     3.91537268    -0.95996184
C      1.11850421     3.35678254    -0.02233208
N      1.12520692     1.89853591    -0.07726298
H     -2.10936400     1.26131987    -0.28676812
H     -1.49508457     2.26570033     1.01519615
H     -1.74315036     3.02087049    -1.90411917
H     -1.65228392     5.35549484    -0.98171256
H     -1.25548486     4.69536612     0.66952657
H      0.42000359     4.26745006    -1.91895433
H      2.11228319     3.71038884    -0.30897110
H      0.94436741     3.71024402     1.00481386
H      1.99309139     1.39557656     0.02675751
      16
Molecule      16862 -1625.06252691   O=C1CC2CC2CO1
O     -0.12948251    -0.05211605    -0.30443554
C     -0.04845170     1.07747290     0.09174343
C     -1.18404809     2.08674389    -0.00573162
C     -1.22599526     3.08964017     1.13097416
C     -0.81981604     2.67427157     2.52699959
C      0.10823935     3.50697620     1.67964016
C      1.31111339     2.86801137     1.02482202
O      1.10808798     1.49092498     0.67397794
H     -1.06253634     2.61925237    -0.95965812
H     -2.10630095     1.50624502    -0.08837067
H     -2.00564849     3.83994726     1.04732670
H     -1.31184038     3.16202450     3.36053564
H     -0.56288107     1.63577368     2.70719674
H      0.26115606     4.54569111     1.95605459
H      1.59251823     3.42760001     0.12181680
H      2.17758583     2.85726042     1.69217920
      16
Molecule      16863 -1567.79350273   O=C1CC2NC2CN1
O      0.01705190    -0.05403196     0.22534576
C     -0.01729270     1.14936730     0.04755132
C     -1.32904436     1.92161924    -0.09449094
C     -1.23098660     3.15411312    -0.98035550
N     -1.13331205     4.45609189    -0.29602539
C      0.04957231     3.90431991    -0.97739143
C      1.15048675     3.36746217    -0.07348949
N      1.11674045     1.90909012    -0.03629574
H     -2.07335222     1.21204848    -0.45968148
H     -1.64004849     2.23125628     0.91040069
H     -1.78703235     3.11642752    -1.91308687
H     -1.55576053     5.18479709    -0.86542802
H      0.37322149     4.37228939    -1.90252672
H      2.13377691     3.66951956    -0.44508310
H      1.02784909     3.80204230     0.92756946
H      1.97060078     1.40678510     0.15484803
      15
Molecule      16864 -1499.19730513   O=C1CC2NC2CO1
O     -0.15691997    -0.13270291    -0.02652359
C     -0.04028905     1.05601296    -0.14500498
C     -1.12441683     2.06150589     0.22894509
C     -1.22045439     3.19368934    -0.78230271
N     -0.72076938     4.50711719    -0.34457906
C      0.07976683     3.69873955    -1.28549528
C      1.28210393     3.00272916    -0.68187177
O      1.11057426     1.57078191    -0.64800811
H     -2.05691431     1.50649452     0.33426312
H     -0.87596019     2.48565963     1.20911717
H     -2.06264807     3.16542658    -1.46695790
H     -1.20121256     5.24682958    -0.85097424
H      0.15730017     4.02414534    -2.31804196
H      2.19097241     3.15691643    -1.26574490
H      1.45040755     3.37781738     0.33306710
      15
Molecule      16865 -1508.47001255   O=C1CC2OC2CN1
O     -0.17577521     0.26785289     1.02714786
C     -0.10798232     1.28101705     0.35831939
C     -1.29343464     1.77287153    -0.46711446
C     -1.27505606     3.24319994    -0.79729671
O     -0.95717328     4.13446541     0.28165679
C     -0.00810755     3.97692457    -0.77101999
C      1.27482406     3.25678242    -0.43016946
N      1.04199015     2.01617650     0.28440589
H     -1.31331086     1.19622196    -1.40132782
H     -2.19742255     1.50111883     0.08518934
H     -2.07580303     3.59832543    -1.44592730
H      0.12303295     4.85067823    -1.40907068
H      1.82480768     3.08548983    -1.36915367
H      1.90279838     3.90906111     0.18932850
H      1.78876666     1.65158989     0.85712359
      14
Molecule      16866 -1435.46618844   O=C1CC2OC2CO1
O     -0.14328898    -0.09349687     0.25109273
C     -0.03683345     1.05399802    -0.08161985
C     -1.13808756     2.09231344     0.11024679
C     -1.20887181     3.09533526    -1.02888998
O     -0.67431560     4.39340787    -0.76838350
C      0.07640947     3.50763034    -1.60503544
C      1.29803268     2.87365821    -0.96852830
O      1.10856435     1.47649345    -0.67227042
H     -2.07176839     1.54591175     0.24546722
H     -0.93601284     2.63752659     1.04010583
H     -2.10284847     3.08790260    -1.64823333
H      0.14594953     3.81075044    -2.64686768
H      2.16276479     2.89753170    -1.63347779
H      1.54787950     3.41556011    -0.04954227
      18
Molecule      16867 -1798.80044609   O=C1CCC2CC2C1
O      0.03141350    -0.10535524    -0.00315357
C     -0.00240536     1.10156878     0.05887068
C     -1.29491725     1.89807630     0.08555681
C     -1.40905732     2.72108109     1.38825306
C     -0.13437819     3.49745903     1.72089961
C      0.95075797     2.84599768     2.54657445
C      1.18902080     3.11353845     1.08409702
C      1.25939523     1.95660402     0.09677249
H     -1.28351591     2.58791191    -0.76886366
H     -2.13854227     1.21440590    -0.03130137
H     -2.24956613     3.41501042     1.29180877
H     -1.66427898     2.04638001     2.21331385
H     -0.28035127     4.55933304     1.89128849
H      1.48279125     3.44378552     3.27838746
H      0.79106411     1.81433220     2.84928255
H      1.86611995     3.93160203     0.85688513
H      2.11863775     1.30564400     0.28360547
H      1.37607947     2.36258923    -0.91889394
      17
Molecule      16868 -1693.96369412   O=C1CCC2CC2N1
O      0.01330562    -0.05206805    -0.12801176
C     -0.03994216     1.15922077    -0.03582439
C     -1.34698050     1.94067460     0.04590382
C     -1.23987037     3.11871077     1.03000512
C     -0.09681391     4.03751331     0.61376017
C      1.19910716     4.08815477     1.38797915
C      1.13036247     3.36000085     0.06313509
N      1.09317860     1.93083504     0.03812202
H     -1.59097779     2.31565370    -0.95628072
H     -2.12627328     1.22968990     0.32696015
H     -2.18186018     3.67433738     1.06436956
H     -1.07255668     2.72941830     2.04012686
H     -0.39283949     4.95000891     0.10685952
H      1.74443255     5.02474041     1.42863778
H      1.27121191     3.47627722     2.28100930
H      1.62798977     3.81934811    -0.78776903
H      1.95980559     1.41150803     0.03490224
      16
Molecule      16869 -1623.51069600   O=C1CCC2CC2O1
O     -0.05668869     0.06201799    -0.63535530
C     -0.07904128     1.12541485    -0.08226021
C     -1.31927642     1.99068027     0.06534676
C     -1.36421659     2.69446721     1.43114345
C     -0.10009624     3.52704288     1.58573370
C      1.02750602     3.08162091     2.49376083
C      1.14043199     2.90611461     1.00886307
O      1.06734617     1.59205863     0.49449440
H     -1.30818487     2.74250182    -0.73400545
H     -2.17865285     1.34126264    -0.11014303
H     -2.25578192     3.32294851     1.50625918
H     -1.44153893     1.94618656     2.22701643
H     -0.21510914     4.59502779     1.43060060
H      1.64568490     3.83407296     2.97019043
H      0.87046423     2.18093309     3.07804725
H      1.84992282     3.50795903     0.45059563
      17
Molecule      16870 -1669.28437421   O=C1CCC2CN2C1
O     -0.07040638     0.58873167    -1.36556893
C     -0.08715426     1.34064943    -0.42123219
C     -1.36347787     2.00947035     0.07880030
C     -1.21432149     2.49360488     1.53108756
C     -0.02660129     3.43571415     1.60171824
C      1.18410510     3.12589766     2.40289841
N      1.21838814     2.99204674     0.94558159
C      1.18209132     1.63884907     0.38333394
H     -1.56147635     2.86585054    -0.58001026
H     -2.19307536     1.31032411    -0.05852990
H     -2.12434252     2.99897385     1.86710363
H     -1.07191987     1.63330630     2.19446354
H     -0.26017292     4.48043149     1.40170895
H      1.79799841     3.92274324     2.81382175
H      1.17002702     2.21276054     2.99761470
H      1.23563851     0.85666717     1.16043314
H      2.04312642     1.48969643    -0.27313285
      17
Molecule      16871 -1675.40949414   O=C1CCC2NC2C1
O     -0.01554285     0.22585540    -0.93835104
C     -0.05132404     1.16958636    -0.18498338
C     -1.36055976     1.89333909     0.13538977
C     -1.29129983     2.75982407     1.40396794
C     -0.13171465     3.73810663     1.29572395
N      0.98889170     3.55389776     2.23382783
C      1.16209279     3.18069353     0.81596262
C      1.21170051     1.69305287     0.50529591
H     -1.58535131     2.52706831    -0.73405476
H     -2.15620231     1.14417410     0.17939507
H     -2.23861293     3.28639907     1.55504063
H     -1.13490583     2.12878791     2.28462214
H     -0.38115459     4.75443120     1.00022974
H      1.44223848     4.44590255     2.41529054
H      1.79290366     3.81784164     0.20184271
H      1.30371005     1.14339618     1.45154461
H      2.07191555     1.41670323    -0.10858098
      16
Molecule      16872 -1614.95460439   O=C1CCC2OC2C1
O      0.07941343    -0.19151035     0.16702025
C      0.01128999     1.01263616     0.19274499
C     -1.30669483     1.77202665     0.19689891
C     -1.42836547     2.77232778     1.36723287
C     -0.12769762     3.48038752     1.69879052
O      0.81698636     2.71738399     2.46159809
C      1.16259210     3.06361955     1.11900164
C      1.25391239     1.90006360     0.15766512
H     -1.34964676     2.33064430    -0.74868703
H     -2.12715986     1.05183082     0.19760190
H     -2.19734699     3.51477391     1.13108240
H     -1.76165610     2.25113135     2.27142208
H     -0.22248515     4.51275457     2.03637270
H      1.96001799     3.80375742     1.03884176
H      2.13285063     1.28498366     0.37071501
H      1.36162008     2.28741749    -0.86576958
      17
Molecule      16873 -1668.96434438   O=C1CCN2CC2C1
O      0.00087338    -0.08042959     0.04679874
C     -0.01710849     1.12739085     0.06218410
C     -1.28588042     1.95511160     0.04860508
C     -1.35817959     2.82940674     1.31628185
N     -0.15044570     3.63711105     1.55567569
C      0.87210738     3.06853784     2.43170757
C      1.13370187     3.21022916     0.97646692
C      1.24695119     1.97568820     0.08703517
H     -1.26399198     2.61070090    -0.83167713
H     -2.15667143     1.29997495    -0.02299341
H     -2.20979750     3.51262657     1.22865380
H     -1.55547653     2.18882607     2.18460574
H      1.31741712     3.75083349     3.15149639
H      0.71222751     2.05755149     2.80826933
H      1.74949893     4.04708512     0.65274531
H      2.10129072     1.35031779     0.36082686
H      1.40729721     2.30408822    -0.94974635
      16
Molecule      16874 -1561.12558712   O=C1CN2CC2CN1
O      0.05525062    -0.08374185    -0.01224748
C      0.00330215     1.12790675    -0.08798686
C     -1.31589181     1.90439634    -0.08846902
N     -1.31413399     3.06342192    -0.99340997
C     -1.35525769     4.40260731    -0.41075501
C     -0.08770042     3.86695967    -0.97311418
C      1.02094501     3.37792312    -0.05276557
N      1.10924834     1.92694999    -0.15538468
H     -2.09974552     1.20753371    -0.39053528
H     -1.51903953     2.19579044     0.95460219
H     -1.93983775     5.13470156    -0.96074351
H     -1.42259225     4.48973544     0.67357503
H      0.23995336     4.19170792    -1.95813265
H      1.98045731     3.80838308    -0.34945858
H      0.83470312     3.69274991     0.98395352
H      1.99878837     1.46175910    -0.05783806
      15
Molecule      16875 -1495.41907062   O=C1CN2CC2CO1
O     -0.09027743    -0.05492647    -0.34903769
C     -0.03853801     1.06200404     0.08282005
C     -1.20183513     2.05208497     0.01855296
N     -1.31727828     3.01769717     1.11152144
C     -0.94053869     2.55047268     2.45329064
C     -0.03771863     3.43858562     1.67571350
C      1.21122069     2.88430436     1.03215301
O      1.09608407     1.49724556     0.69283443
H     -1.11410115     2.61428437    -0.92031017
H     -2.11736892     1.46032780    -0.04965130
H     -1.53783837     2.95993446     3.26195809
H     -0.64555715     1.51235219     2.58443828
H      0.03189910     4.49463512     1.93184801
H      1.45056461     3.45859583     0.12638569
H      2.07075669     2.95179492     1.70448555
      17
Molecule      16876 -1673.26780432   O=C1CNC2CC2C1
O      0.01293701     0.68740855    -1.36647639
C     -0.03759764     1.28977273    -0.32195207
C     -1.35969493     1.85399215     0.21552653
N     -1.16766764     2.42465798     1.54288847
C     -0.19660496     3.48557017     1.54847558
C      0.96224731     3.35929506     2.50518573
C      1.14816136     3.01513893     1.04640215
C      1.18054333     1.57156948     0.55450708
H     -1.74134808     2.56236190    -0.54244575
H     -2.07812357     1.02875422     0.26516184
H     -2.04161370     2.69135866     1.97717234
H     -0.52438047     4.48820812     1.26607371
H      1.42600801     4.26815353     2.87279383
H      0.91852350     2.54206265     3.21656291
H      1.71762288     3.71737478     0.44720220
H      1.13789956     0.87815387     1.40285824
H      2.08208823     1.34245193    -0.01715445
      16
Molecule      16877 -1565.89277655   O=C1CNC2CC2N1
O     -0.00876943    -0.04359995    -0.23035809
C     -0.04000606     1.15847587    -0.05982056
C     -1.34047332     1.95663579     0.04603167
N     -1.17412917     3.05951377     0.99076329
C     -0.16477770     3.99713401     0.57763836
C      1.08924668     4.10355532     1.41970855
C      1.10429491     3.34911765     0.10491620
N      1.09068307     1.92039231     0.07018654
H     -1.62987673     2.27393514    -0.97283745
H     -2.10513163     1.26696617     0.40782978
H     -2.05237655     3.51580870     1.19895504
H     -0.48728914     4.88404426     0.03180451
H      1.61488445     5.05116850     1.46301106
H      1.09687314     3.51018552     2.32589866
H      1.62273776     3.81823216    -0.72769804
H      1.96257941     1.41100873     0.05400312
      15
Molecule      16878 -1495.46111375   O=C1CNC2CC2O1
O     -0.04309008     0.11469837    -0.73416457
C     -0.06925449     1.13442610    -0.10711274
C     -1.31608150     1.99306830     0.07727239
N     -1.28620560     2.63482631     1.38588832
C     -0.16067683     3.51889297     1.50902745
C      0.92955434     3.12592079     2.48993419
C      1.11007428     2.89478293     1.01719143
O      1.06097636     1.57700100     0.51209717
H     -1.36812381     2.69704965    -0.77379578
H     -2.17202194     1.32028842     0.00159575
H     -2.16234566     3.08475447     1.61384476
H     -0.31054980     4.57708436     1.29301315
H      1.52917029     3.89950199     2.95631876
H      0.71811189     2.25410400     3.09721438
H      1.83084038     3.49625517     0.47359299
      16
Molecule      16879 -1607.00280439   O=C1COC2CC2C1
O     -0.02283136     0.66759884    -1.34736355
C     -0.02776774     1.28367159    -0.30988342
C     -1.33295433     1.81013417     0.29753952
O     -1.14989667     2.37644875     1.58482110
C     -0.22229431     3.42541924     1.55492742
C      0.93115586     3.31428900     2.50145620
C      1.13851004     3.04284268     1.02550144
C      1.22243847     1.61304335     0.49818117
H     -1.78182646     2.52801634    -0.40707695
H     -2.03208494     0.97598699     0.40718523
H     -0.64796610     4.40227441     1.32749584
H      1.34032188     4.22851686     2.91630326
H      0.92812016     2.46431464     3.17533246
H      1.68271097     3.78629092     0.45295078
H      1.27548263     0.89676138     1.32784782
H      2.09899609     1.44752239    -0.13092734
      15
Molecule      16880 -1499.84552241   O=C1COC2CC2N1
O     -0.01082995    -0.03908433    -0.22519023
C     -0.02241875     1.16208722    -0.04883472
C     -1.31666691     1.96579221     0.09812265
O     -1.17517897     3.07027922     0.98347859
C     -0.18513852     3.95977523     0.56562058
C      1.04055694     4.07821482     1.42942482
C      1.10507208     3.34943074     0.09758124
N      1.11029267     1.92067836     0.05877893
H     -1.65800751     2.29063110    -0.89707352
H     -2.07287445     1.30441047     0.52222156
H     -0.55976779     4.84256889     0.04989757
H      1.52726389     5.04354899     1.51045341
H      1.05234651     3.46379146     2.32185683
H      1.62950572     3.83463574    -0.72162045
H      1.98551556     1.41676178     0.04438066
      14
Molecule      16881 -1429.13587291   O=C1COC2CC2O1
O     -0.03054808     0.12875267    -0.74712705
C     -0.04906193     1.13380300    -0.09712673
C     -1.30962181     1.95540742     0.15420833
O     -1.28283705     2.62812668     1.40197235
C     -0.18624559     3.48820102     1.48508983
C      0.88955371     3.11493913     2.47305410
C      1.10886281     2.91136194     0.99854783
O      1.08804004     1.59174831     0.49257189
H     -1.44946812     2.65749576    -0.68236782
H     -2.15539691     1.26714805     0.16741152
H     -0.41317690     4.53620844     1.29593064
H      1.44250660     3.90389455     2.96951436
H      0.70146832     2.22513048     3.06257338
H      1.82522117     3.52933409     0.46804234
      15
Molecule      16882 -1512.05309162   O=C1NC2CC2CO1
O     -0.02203874    -0.03211980     0.20496809
C     -0.02188350     1.15082964    -0.01928232
N     -1.16263986     1.91802687    -0.08624522
C     -1.16775044     3.35107659     0.04040186
C     -0.30603803     4.03346889     1.08414716
C      0.09724536     4.02881640    -0.37365290
C      1.16955112     3.08727123    -0.86909846
O      1.15213880     1.81858204    -0.20291284
H     -1.97092663     1.41766771     0.25208192
H     -2.12444699     3.78837251    -0.22095967
H     -0.65649562     4.96706131     1.50975773
H      0.24551811     3.39656697     1.76700527
H      0.02787267     4.95937254    -0.92804283
H      1.04667169     2.92586035    -1.94867911
H      2.17499398     3.48108680    -0.69712700
      16
Molecule      16883 -1580.92351086   O=C1NCC2CC2N1
O      0.00972937    -0.04325882     0.07526704
C     -0.00686835     1.17409220     0.03010195
N     -1.14490073     1.91210270     0.29209712
C     -1.33373846     3.29947557    -0.10575358
C     -0.06103521     4.09538803     0.09962460
C      0.78467831     3.91036266     1.34127423
C      1.22318227     3.33051824     0.00992447
N      1.11868167     1.92322315    -0.25961643
H     -1.96525931     1.32905532     0.35272836
H     -1.62736528     3.38196122    -1.16468579
H     -2.15467809     3.71761668     0.48879526
H     -0.08438836     5.08451944    -0.34589264
H      1.31524699     4.77274267     1.72964437
H      0.43146397     3.21153688     2.09125324
H      2.06633524     3.78756670    -0.49666963
H      1.96149097     1.37279904    -0.18707035
      15
Molecule      16884 -1511.43373977   O=C1NCC2CC2O1
O      0.08066099     0.07013774     0.35081073
C      0.02160718     1.22602639     0.01727916
N     -0.96874395     2.08757522     0.42850639
C     -1.35345953     3.31302285    -0.26075134
C     -0.12090954     4.01954146    -0.77493939
C      1.10281496     4.12919885     0.11614927
C      1.06689872     3.14455534    -1.01942536
O      0.98973187     1.75608129    -0.77826876
H     -1.68787398     1.60348500     0.94367733
H     -2.02595725     3.10379200    -1.10706559
H     -1.90668221     3.94336404     0.44519427
H     -0.31648025     4.81956082    -1.48104615
H      1.74167423     4.99898324     0.01420522
H      1.02430852     3.73312731     1.12235674
H      1.69953876     3.30917068    -1.88287702
      14
Molecule      16885 -1441.41686073   O=C1OCC2CC2O1
O      0.04782631     0.16842652     0.61702111
C     -0.01702201     1.19186315     0.00862562
O     -1.19195016     1.84539062    -0.15574785
C     -1.38595701     2.74237769    -1.26194295
C     -0.22384044     3.68767031    -1.42309565
C      0.47081743     4.20275401    -0.17708948
C      1.07717910     3.09770662    -0.99558366
O      1.08923116     1.76531684    -0.51866958
H     -1.52817527     2.15274944    -2.17679271
H     -2.32174168     3.26127726    -1.03935155
H     -0.25359576     4.31220003    -2.30987068
H      0.94609329     5.17595689    -0.21731371
H      0.04115658     3.94262025     0.78398301
H      1.99014654     3.27237767    -1.55000412
      20
Molecule      16886 -1973.40809339   CC1=CC2CC2CC1
C      0.05112194     1.53924206     0.00200094
C     -0.03788065     0.03874933    -0.00184149
C     -0.00252297    -0.68335890    -1.12762125
C     -0.04612348    -2.16561722    -1.15541760
C      0.98074651    -2.95981201    -0.35494707
C     -0.44069432    -2.87147262     0.12490232
C     -0.85769327    -2.00244018     1.29556682
C     -0.13338831    -0.64301540     1.34708373
H      0.91495769     1.88696012     0.58488657
H      0.14513271     1.94232727    -1.01034142
H     -0.83534386     1.98945986     0.46845831
H      0.07945595    -0.17556682    -2.08618368
H     -0.36557427    -2.60852259    -2.09333931
H      1.32262578    -3.90554405    -0.76214317
H      1.74892775    -2.39170552     0.15828740
H     -1.03365309    -3.77420866     0.00676720
H     -1.93672606    -1.81977889     1.21019761
H     -0.70700590    -2.53367895     2.24285090
H      0.87738932    -0.77471353     1.75959470
H     -0.64906995     0.01247620     2.05979448
      18
Molecule      16887 -1779.01444502   CC1=CC2CC2OC1
C      0.00374131     1.51314310    -0.05266520
C     -0.01021238     0.01444918     0.03338515
C     -1.11685425    -0.72685876    -0.07250520
C     -1.07832841    -2.20582122    -0.01526471
C     -0.17158112    -2.94969059    -1.00816976
C      0.24128770    -2.78593843     0.42459733
O      1.25930811    -1.93505383     0.85356560
C      1.32864582    -0.65850269     0.23186720
H      0.66363708     1.86477252    -0.85734938
H     -0.99700170     1.91010844    -0.24354589
H      0.37980240     1.96261845     0.87570118
H     -2.08350152    -0.24681413    -0.20455185
H     -1.99161366    -2.70468146     0.29133214
H     -0.47157362    -3.93929306    -1.33655807
H      0.30446246    -2.34631052    -1.77264969
H      0.23432623    -3.66661466     1.05725630
H      1.86473778    -0.73193167    -0.73132124
H      1.96192948    -0.05316205     0.89096164
      19
Molecule      16888 -1849.86151909   CC1=CC2NC2CC1
C      0.04980805     1.52963950     0.00475650
C     -0.03033801     0.02964168    -0.01649069
C     -0.01619077    -0.67851446    -1.15091006
C     -0.06399750    -2.16051722    -1.15566028
N      0.93464844    -2.87412790    -0.30195554
C     -0.48106344    -2.86051988     0.08976921
C     -0.85410530    -2.00881492     1.28321441
C     -0.08253576    -0.67441347     1.32321409
H      0.92673541     1.87057087     0.57109006
H      0.11584950     1.94771650    -1.00356142
H     -0.82648148     1.96660529     0.50158563
H      0.03862351    -0.17331402    -2.11190139
H     -0.31126096    -2.62895978    -2.10445663
H      1.16405717    -3.76833498    -0.72932198
H     -1.04753445    -3.78343994    -0.02135357
H     -1.93166277    -1.80697457     1.22480886
H     -0.68560474    -2.55998059     2.21560558
H      0.94398998    -0.86562375     1.65875576
H     -0.53370359    -0.01658766     2.07555083
      18
Molecule      16889 -1788.40888928   CC1=CC2OC2CC1
C      0.05852271     1.52631044     0.00841395
C     -0.02947162     0.02755671    -0.01899709
C     -0.02678947    -0.67780644    -1.15616188
C     -0.08353248    -2.15863582    -1.15649777
O      0.87370903    -2.86522832    -0.32324684
C     -0.49441637    -2.85372112     0.07476496
C     -0.85709709    -2.01161226     1.27608963
C     -0.07297421    -0.68495508     1.31599074
H      0.94095057     1.85861178     0.57095508
H      0.11918839     1.94904883    -0.99798165
H     -0.81216730     1.96325063     0.51446689
H      0.02167982    -0.17593140    -2.11856045
H     -0.25272947    -2.64387459    -2.11558402
H     -1.00143814    -3.81616840    -0.00982171
H     -1.93560760    -1.81048480     1.22546340
H     -0.68496704    -2.57212494     2.20173320
H      0.95629694    -0.89114188     1.63483553
H     -0.50409597    -0.02786506     2.07981717
      17
Molecule      16890 -1676.61995991   CC1=NC2CC2CO1
C     -0.02515525     1.44096063     0.07875608
C     -0.07849271    -0.04532915    -0.10429655
N     -1.01205658    -0.75653780     0.37893161
C     -1.02183013    -2.15783094     0.09104494
C     -1.07600611    -2.61236585    -1.35737376
C      0.18538312    -2.78840163    -0.55642066
C      1.35626571    -1.85723765    -0.75497720
O      0.96855947    -0.47920942    -0.86896701
H      0.88570556     1.72754581     0.61487511
H      0.00477862     1.94101175    -0.89502535
H     -0.90112159     1.77335692     0.63457135
H     -1.59251690    -2.73519392     0.81018054
H     -1.65861458    -3.49567009    -1.59466132
H     -1.10281979    -1.83350766    -2.11219964
H      0.46383947    -3.79548139    -0.25967977
H      2.04734519    -1.95205168     0.09427003
H      1.91438647    -2.07501157    -1.67107176
      20
Molecule      16891 -1973.42880120   CC1=CCC2CC2C1
C      0.55325338     1.33433768     0.14344268
C     -0.03059507    -0.04721134     0.02010434
C      0.04539253    -0.75220901    -1.11145274
C     -0.54187095    -2.12214395    -1.32028501
C     -0.87726140    -2.85007954    -0.03088716
C      0.17893635    -3.01738769     1.03483936
C     -0.97477248    -2.06971257     1.25712064
C     -0.73919746    -0.57004585     1.24881733
H      1.31465434     1.37428558     0.93349780
H      1.01418001     1.66467378    -0.79137355
H     -0.21626851     2.06726593     0.42026286
H      0.54767967    -0.31166488    -1.97078680
H     -1.45463522    -2.02981897    -1.92885528
H      0.14604779    -2.72865296    -1.92650200
H     -1.56877591    -3.67894927    -0.15081749
H      0.20170130    -3.94387012     1.59818930
H      1.15558391    -2.58328175     0.84463104
H     -1.72817542    -2.39658054     1.96807713
H     -0.17565146    -0.27486824     2.14639717
H     -1.70665068    -0.05199388     1.33710496
      18
Molecule      16892 -1789.16127313   CC1=CCC2OC2C1
C      0.40158008     1.45182017     0.07652790
C     -0.04824065     0.01859160    -0.00969028
C      0.00813517    -0.67698280    -1.14653136
C     -0.42506180    -2.10703656    -1.31726333
C     -0.72615507    -2.81343366    -0.01676269
O      0.33989263    -2.87027514     0.93737161
C     -0.80210243    -2.06391337     1.24398627
C     -0.57897868    -0.57062822     1.27664925
H      1.22200602     1.56454688     0.79731472
H      0.74479139     1.82650270    -0.89125982
H     -0.40935785     2.10431365     0.42632386
H      0.39217419    -0.19018863    -2.04063381
H     -1.32201631    -2.15501249    -1.95328797
H      0.34593311    -2.67107617    -1.86118585
H     -1.28914362    -3.74344923    -0.10522297
H     -1.41910711    -2.46139009     2.05106491
H      0.10455139    -0.33019331     2.10422144
H     -1.53011156    -0.08207692     1.53801738
      17
Molecule      16893 -1675.44526218   CC1=NCC2CC2O1
C      0.26768467     1.39410659     0.14895090
C     -0.08413862    -0.05454919    -0.02341163
N      0.12518356    -0.66964291    -1.10971653
C     -0.26590358    -2.06252464    -1.27052526
C     -0.76577010    -2.76389154    -0.01966284
C      0.15475501    -2.92462102     1.17504120
C     -0.95301173    -1.90864443     1.19397829
O     -0.62792771    -0.54078892     1.13351099
H      0.98173979     1.51673111     0.96969516
H      0.69818504     1.77641596    -0.77546287
H     -0.62480308     1.97238328     0.40891542
H     -1.05749057    -2.09071084    -2.03098649
H      0.58443094    -2.60245730    -1.70819961
H     -1.49798378    -3.54802077    -0.18529974
H      0.05609893    -3.80561834     1.79937878
H      1.16704175    -2.54423043     1.07954048
H     -1.80475694    -2.05202105     1.84835538
      20
Molecule      16894 -1968.42755073   CC1CC2CC2C=C1
C      0.09496452     1.58145658     0.00286725
C     -0.01322009     0.05149993     0.01161190
C      0.59644953    -0.55886305    -1.26884890
C      0.70438969    -2.08239851    -1.21831392
C      2.04263085    -2.73513310    -0.95979506
C      0.98277430    -2.71364259     0.12488122
C      1.09472687    -1.79790244     1.28719596
C      0.63327105    -0.54711713     1.24381654
H      1.14396081     1.89928173    -0.00601910
H     -0.39129274     2.00660050    -0.88145949
H     -0.37816561     2.01821209     0.88879599
H     -1.08413141    -0.20557328     0.03382868
H      0.00237151    -0.25578121    -2.13842373
H      1.59166884    -0.11913297    -1.41030624
H      0.02774250    -2.62204469    -1.87325177
H      2.26161803    -3.68323218    -1.43985433
H      2.90053997    -2.08197143    -0.83524474
H      0.51124871    -3.67103740     0.33354592
H      1.55362515    -2.18435618     2.19468272
H      0.71265302     0.09183942     2.12100864
      19
Molecule      16895 -1843.76275456   CC1CC2NC2C=C1
C      0.13191248     1.58077785     0.00081356
C     -0.02068937     0.05404196     0.01347762
C      0.55438143    -0.57023171    -1.27733654
C      0.68351382    -2.08760684    -1.20341425
N      2.04097866    -2.60748445    -0.92358232
C      0.97940835    -2.70330064     0.11312790
C      1.08548738    -1.80305497     1.28886922
C      0.61532083    -0.55641141     1.24545922
H      1.18959807     1.86669299    -0.01511933
H     -0.34662665     2.01618808    -0.88262353
H     -0.32452552     2.03330392     0.88751624
H     -1.09899163    -0.16857872     0.05120767
H     -0.06881234    -0.28308158    -2.13175911
H      1.55249221    -0.15386916    -1.45156313
H      0.06895890    -2.65961097    -1.89409529
H      2.15345138    -3.51783589    -1.36580925
H      0.58422650    -3.69760051     0.31351888
H      1.54165807    -2.19542579     2.19410720
H      0.67823075     0.07653653     2.12851623
      18
Molecule      16896 -1781.50314757   CC1CC2OC2C=C1
C      0.15539081     1.58144592     0.00154252
C     -0.02416911     0.05706628     0.01622923
C      0.52337498    -0.57476782    -1.28269392
C      0.70624475    -2.08510173    -1.20041730
O      2.03170940    -2.54267765    -0.90311581
C      1.00751397    -2.69400645     0.10183483
C      1.07476129    -1.80730185     1.29125605
C      0.59780631    -0.56303643     1.24910064
H      1.21768685     1.84886229    -0.01926995
H     -0.31952069     2.02293758    -0.88061663
H     -0.29014698     2.04244155     0.88920535
H     -1.10637034    -0.14370529     0.06456517
H     -0.13663682    -0.32008040    -2.11885543
H      1.50423517    -0.13879973    -1.50453482
H      0.19502181    -2.68552650    -1.95233348
H      0.72982649    -3.73216717     0.28387270
H      1.50610831    -2.21004043     2.20334639
H      0.63162491     0.05845981     2.14188840
      18
Molecule      16897 -1778.85882267   CC1OC2CC2C=C1
C      0.15241563     1.52347758    -0.07057673
C     -0.02659505     0.01286885     0.03280887
O      0.53563870    -0.53590431    -1.16288964
C      0.65171997    -1.92860422    -1.20150319
C      2.04413968    -2.49006967    -1.09433035
C      1.05981679    -2.63341739     0.06047607
C      1.15464325    -1.78185585     1.27098787
C      0.62167381    -0.56162184     1.27309259
H      1.21605828     1.77880825    -0.08335551
H     -0.30403627     1.89486890    -0.99157463
H     -0.31866937     2.02380935     0.78092191
H     -1.10767676    -0.21333023     0.05883309
H     -0.05795617    -2.40981517    -1.87243849
H      2.29711399    -3.37781808    -1.66409386
H      2.84002613    -1.76313568    -0.98111263
H      0.66356755    -3.63256044     0.22130541
H      1.64285993    -2.18645433     2.15362098
H      0.64157317     0.06682533     2.15905855
      18
Molecule      16898 -1781.07581363   OC1CC2CC2C=C1
O     -0.16834193     1.46242537    -0.14880499
C      0.02217954     0.05627458    -0.01452978
C     -1.37545976    -0.56399885     0.10628260
C     -1.34679957    -2.08857191     0.01356777
C     -1.77453768    -2.77588281    -1.26257841
C     -0.30681237    -2.71549487    -0.88521169
C      0.61848425    -1.79175956    -1.58814579
C      0.77293220    -0.52825214    -1.19241497
H      0.69778701     1.88184034    -0.15638009
H      0.58826580    -0.15403917     0.91015082
H     -1.83461652    -0.24271862     1.04593827
H     -1.97846468    -0.13476262    -0.70074901
H     -1.56457862    -2.61683973     0.93614799
H     -2.28021707    -3.73339250    -1.19398574
H     -2.10765633    -2.14507622    -2.08037798
H      0.13153052    -3.65604974    -0.56074315
H      1.17541577    -2.17758062    -2.43922775
H      1.45695884     0.13931224    -1.71254754
      17
Molecule      16899 -1656.02133408   OC1CC2NC2C=C1
O     -0.19673543     1.46112041    -0.20436026
C      0.01522370     0.06291195    -0.03406042
C     -1.37338875    -0.57199801     0.12009327
C     -1.32453236    -2.09241483     0.02291500
N     -1.73675591    -2.67762648    -1.27196028
C     -0.30872163    -2.71252102    -0.86404920
C      0.62154544    -1.80623316    -1.58587601
C      0.77094014    -0.53974624    -1.20101423
H      0.66187325     1.89574886    -0.21519372
H      0.59509579    -0.11266466     0.88956587
H     -1.81549282    -0.25319610     1.06869394
H     -2.00066051    -0.18142840    -0.68599724
H     -1.59913693    -2.64070924     0.92047679
H     -2.15080848    -3.59448107    -1.11425028
H      0.09583124    -3.68233734    -0.58049313
H      1.17492945    -2.20421082    -2.43249094
H      1.45769503     0.12290783    -1.72411633
      16
Molecule      16900 -1593.44044224   OC1CC2OC2C=C1
O     -0.20544297     1.45753074    -0.21150383
C      0.02245023     0.06457505    -0.02444489
C     -1.35888808    -0.57783781     0.15772051
C     -1.32754351    -2.09428016     0.01489356
O     -1.71244620    -2.62139873    -1.26078006
C     -0.32738250    -2.70736756    -0.87034424
C      0.62972964    -1.81087752    -1.57106087
C      0.78183215    -0.54510011    -1.18511345
H      0.64613926     1.90606231    -0.20935522
H      0.61447381    -0.09285493     0.89463336
H     -1.77006820    -0.28701075     1.12842542
H     -2.01673701    -0.16891488    -0.61508361
H     -1.70226584    -2.67416857     0.85751892
H      0.00828980    -3.72581606    -0.67610291
H      1.19774350    -2.21814049    -2.40270826
H      1.48641771     0.10943672    -1.69458814
      17
Molecule      16901 -1651.45369265   OC1CN2CC2C=C1
O      0.02079845     1.43214125     0.12868597
C      0.04212651     0.01416791     0.00653192
C     -1.42342769    -0.43224132     0.03109533
N     -1.57316188    -1.87496869    -0.22641063
C     -2.15695564    -2.25349300    -1.51484648
C     -0.69887970    -2.44357242    -1.25850026
C      0.33126372    -1.57246675    -1.87676955
C      0.69836551    -0.44100072    -1.27774779
H      0.92461306     1.73554849     0.25812269
H      0.56923326    -0.43187563     0.86658568
H     -1.86160408    -0.20835518     1.00895006
H     -1.95030246     0.17851055    -0.71358010
H     -2.83427878    -3.10395132    -1.49725075
H     -2.44070719    -1.45260393    -2.19506725
H     -0.36304419    -3.45632229    -1.03165636
H      0.80271126    -1.91066027    -2.79609996
H      1.47177203     0.19886827    -1.69572705
      20
Molecule      16902 -1913.30711897   CC1CC2CC2CO1
C      0.07224554     1.53120874     0.07173384
C      0.01831578     0.01245384     0.00711865
C      0.64815581    -0.55449599    -1.27492047
C      0.97309703    -2.04259992    -1.15808778
C      2.22189726    -2.47669700    -0.42418400
C      0.87278555    -2.71433975     0.19609523
C      0.43601785    -1.86310824     1.37139697
O      0.69009667    -0.48565223     1.16192210
H      1.11255384     1.87140205     0.08273158
H     -0.42618687     1.97171100    -0.79740441
H     -0.41745785     1.89626921     0.97837720
H     -1.03480286    -0.31715335     0.05433641
H     -0.04561396    -0.38862482    -2.10666321
H      1.55799381     0.01248409    -1.50972121
H      0.69581557    -2.64527280    -2.01694872
H      2.77646106    -3.32881686    -0.80161996
H      2.83358318    -1.69092068     0.00838952
H      0.50547707    -3.73633449     0.22234627
H     -0.64054272    -2.01918384     1.56149379
H      0.97907760    -2.13713052     2.28273317
      19
Molecule      16903 -1789.32442560   CC1CC2NC2CO1
C      0.04278460     1.53186858     0.06803910
C      0.01586506     0.01238312     0.00326699
C      0.68721509    -0.54356977    -1.26285374
C      0.94811967    -2.03891574    -1.14855861
N      2.16823279    -2.42453367    -0.41001857
C      0.85329162    -2.69520215     0.18416207
C      0.47346053    -1.85167948     1.38380606
O      0.67024169    -0.46971290     1.17154666
H      1.07681480     1.88831403     0.10291995
H     -0.44438835     1.96456314    -0.81130274
H     -0.47258786     1.88746041     0.96416277
H     -1.03343161    -0.33490899     0.02093746
H      0.04454023    -0.33988082    -2.12675695
H      1.63854970    -0.02595791    -1.42866514
H      0.68946183    -2.63826777    -2.01815788
H      2.55454895    -3.28035733    -0.79961192
H      0.50609279    -3.72624568     0.22704896
H     -0.58391790    -2.05487010     1.63255727
H      1.08373581    -2.11791641     2.25326280
      18
Molecule      16904 -1727.81971250   CC1CC2OC2CO1
C      0.04337765     1.53631920     0.06570557
C      0.01134763     0.01708932     0.00416335
C      0.68423589    -0.54564994    -1.25845106
C      0.95721602    -2.03435733    -1.13505593
O      2.13027728    -2.40131791    -0.39563118
C      0.85972405    -2.68330569     0.18224591
C      0.47194514    -1.84766328     1.38279984
O      0.65997407    -0.46538980     1.17592521
H      1.07831880     1.88977750     0.10297697
H     -0.44014240     1.96853925    -0.81571913
H     -0.47364424     1.89473815     0.95964027
H     -1.03885332    -0.32662167     0.01825772
H      0.04245322    -0.35748139    -2.12647162
H      1.63456656    -0.02885220    -1.43623457
H      0.80024627    -2.63735044    -2.02905607
H      0.60216997    -3.74173690     0.24801369
H     -0.58174428    -2.06971546     1.63169080
H      1.08607863    -2.11702021     2.24867046
      22
Molecule      16905 -2100.89040707   CC1CCC2CC2C1
C      0.01407997     1.57489154     0.02381809
C      0.01444080     0.04425858    -0.01562975
C      0.67688633    -0.50079522    -1.28912843
C      0.47790213    -2.01854863    -1.41541582
C      0.84911298    -2.78141144    -0.15504884
C      2.18384582    -2.59148035     0.51634248
C      0.93153232    -2.05250927     1.17218807
C      0.69289043    -0.54321266     1.23708177
H      1.03759546     1.96775370    -0.00499079
H     -0.52671779     1.99542505    -0.83082374
H     -0.45831661     1.95144121     0.93782947
H     -1.03126102    -0.29851725    -0.02178694
H      0.25735422    -0.00649305    -2.17332188
H      1.74676198    -0.24871595    -1.27931773
H     -0.58206964    -2.20741527    -1.63366825
H      1.04147238    -2.40736682    -2.27314852
H      0.44995913    -3.79155546    -0.11742124
H      2.66914243    -3.45839917     0.95202571
H      2.87450260    -1.86739425     0.09371331
H      0.58463994    -2.60547127     2.03967952
H      1.64803420    -0.02251044     1.39419977
H      0.07934961    -0.31060509     2.11475437
      20
Molecule      16906 -1912.28051348   CC1CCC2CC2O1
C      0.01394163     1.52998027     0.08304380
C      0.02564445     0.01317862    -0.03095334
C      0.65299017    -0.49381911    -1.33192690
C      0.56502951    -2.02682316    -1.40852113
C      0.89107349    -2.69385599    -0.08269835
C      2.19407561    -2.45957807     0.65268242
C      0.91259541    -1.85846815     1.17227205
O      0.77111637    -0.46870870     1.08912733
H      1.03148974     1.92629484     0.00854975
H     -0.59092699     1.97050620    -0.71527242
H     -0.40186713     1.83686914     1.04643871
H     -1.00965999    -0.36550604     0.03290404
H      0.14484880    -0.04840060    -2.19436511
H      1.69573831    -0.15428698    -1.36293906
H     -0.46326407    -2.29943836    -1.67942814
H      1.20817015    -2.41320117    -2.20814549
H      0.47411000    -3.69089633     0.02821893
H      2.64147163    -3.29271469     1.18395174
H      2.90418719    -1.75731887     0.22931137
H      0.47615834    -2.26599874     2.08190585
      20
Molecule      16907 -1918.42634122   CC1CCC2OC2C1
C      0.06881259     1.57794207     0.02159743
C      0.01094349     0.04837386    -0.02095873
C      0.67722608    -0.52041384    -1.28344891
C      0.45443500    -2.03482582    -1.40030493
C      0.84544453    -2.76504273    -0.13569787
O      2.10969392    -2.41241220     0.43146728
C      0.91940529    -2.05066678     1.15042155
C      0.62807791    -0.56395561     1.25334778
H      1.10716207     1.92988674     0.01429065
H     -0.43816586     2.01883463    -0.84316201
H     -0.40774546     1.97100382     0.92631425
H     -1.04772599    -0.25071517    -0.05136073
H      0.27730566    -0.02198858    -2.17361698
H      1.75310982    -0.31097028    -1.25570888
H     -0.60510579    -2.24517455    -1.60139771
H      1.01942177    -2.44483054    -2.24635032
H      0.63521205    -3.83607388    -0.12213244
H      0.78113099    -2.62765653     2.06550033
H      1.57262807    -0.05550468     1.48888650
H     -0.03845917    -0.38639496     2.10544691
      19
Molecule      16908 -1783.54443588   CC1CN2CC2CO1
C      0.06907985     1.53167808     0.07268193
C      0.02119420     0.01361854     0.00850186
C      0.62170943    -0.53732759    -1.29172643
N      0.94892716    -1.97431040    -1.25711893
C      2.21341357    -2.34347962    -0.61485953
C      0.92301190    -2.65799080     0.04476438
C      0.50649418    -1.88402264     1.28064877
O      0.73404395    -0.49689827     1.13260277
H      1.10723187     1.87788203     0.06111309
H     -0.45184724     1.96949981    -0.78448076
H     -0.40376393     1.89331746     0.98948911
H     -1.02751684    -0.32324273     0.08503538
H     -0.09101585    -0.37276446    -2.10934969
H      1.52989668     0.02556245    -1.53972333
H      2.78552543    -3.11988257    -1.11674303
H      2.80573118    -1.54411312    -0.17342081
H      0.53907306    -3.67672449     0.00325778
H     -0.56122052    -2.06965848     1.48946737
H      1.07942929    -2.21029710     2.15527762
      20
Molecule      16909 -1907.74989512   CC1COC2CC2C1
C      0.01149303     1.55916981     0.00226876
C      0.01145544     0.02935048    -0.00004088
C      0.68133105    -0.52593200    -1.25892832
O      0.54827171    -1.93418606    -1.37008838
C      0.90230290    -2.67510797    -0.23809740
C      2.23416433    -2.53476729     0.44584158
C      0.96260322    -2.04778673     1.13117579
C      0.69953936    -0.54737886     1.25185655
H      1.03368723     1.95413198    -0.03756621
H     -0.53590732     1.96234095    -0.85633770
H     -0.45677450     1.95059189     0.91145301
H     -1.02716465    -0.32780301    -0.01629031
H      0.21201339    -0.12143804    -2.16115208
H      1.74379780    -0.22702840    -1.28214470
H      0.48678460    -3.67292461    -0.33202348
H      2.71927962    -3.43256065     0.81340069
H      2.92017410    -1.77407874     0.08719064
H      0.59947265    -2.65423763     1.95482824
H      1.64120566    -0.00872449     1.42399517
H      0.07446600    -0.35166266     2.12947626
      18
Molecule      16910 -1717.91510304   CC1COC2CC2O1
C      0.00220248     1.51754400     0.05849157
C      0.03526050     0.00061883    -0.02273974
C      0.68554978    -0.50610021    -1.30592804
O      0.68203302    -1.92555503    -1.37887217
C      0.96027333    -2.58915842    -0.18097073
C      2.24889433    -2.41452172     0.58998530
C      0.94402332    -1.85555488     1.12959284
O      0.78955668    -0.46414725     1.09964153
H      1.01225283     1.93022217    -0.02638200
H     -0.61565818     1.93452409    -0.74233991
H     -0.41371418     1.83199471     1.01901991
H     -0.98778952    -0.40535002     0.03090549
H      0.13500478    -0.16062213    -2.18614475
H      1.71260948    -0.11203001    -1.36509475
H      0.53192207    -3.58553061    -0.21405949
H      2.68789096    -3.28938569     1.05721413
H      2.96015021    -1.67377008     0.24264781
H      0.48269974    -2.31756035     2.00020848
      18
Molecule      16911 -1727.93140919   CC1OCC2CC2O1
C      0.04425383     1.50056272     0.01983831
C      0.03996696    -0.01162415    -0.01439153
O      0.66569636    -0.43911652    -1.20131997
C      0.51112230    -1.83929434    -1.39384669
C      0.90684919    -2.62004719    -0.15729018
C      2.23325849    -2.36818565     0.52409150
C      0.95872933    -1.85609856     1.14295589
O      0.73706957    -0.47138303     1.12612636
H      1.07364698     1.86238599    -0.03753506
H     -0.52092708     1.89465448    -0.82767870
H     -0.40554006     1.85386406     0.95036077
H     -0.99043647    -0.41478809     0.00525820
H     -0.53840274    -2.06419885    -1.64672119
H      1.13030423    -2.09993500    -2.25788242
H      0.51288462    -3.63110933    -0.11818360
H      2.74278962    -3.20585203     0.98732998
H      2.87887936    -1.61105128     0.09269399
H      0.58873173    -2.32247376     2.05215074
      20
Molecule      16912 -1914.58661078   OC1CCC2CC2C1
O     -0.12442144     1.45218145     0.06466678
C      0.02243596     0.03776061     0.02013550
C      0.79926609    -0.50629969     1.22199044
C      1.03060863    -2.01807655     1.07914929
C     -0.24125959    -2.78598018     0.75724224
C     -1.49198309    -2.62182901     1.57941929
C     -1.43876761    -2.05677234     0.17691075
C     -1.39242656    -0.54349343    -0.03385264
H      0.75578525     1.84001218     0.10050828
H      0.56170240    -0.25832971    -0.89697010
H      1.76750584     0.00505513     1.30089767
H      0.24682194    -0.26935234     2.13981843
H      1.74900250    -2.18282412     0.26467597
H      1.49917683    -2.41837077     1.98666706
H     -0.06450630    -3.78726280     0.37389560
H     -2.10363921    -3.49826038     1.76495676
H     -1.47996381    -1.91225767     2.40152382
H     -2.00924927    -2.60144003    -0.56857947
H     -1.98529131    -0.02566286     0.72996229
H     -1.84163416    -0.28442730    -0.99719603
      19
Molecule      16913 -1784.59927929   OC1CCC2CN2C1
O     -0.10005764     1.44756263     0.03645304
C      0.03776739     0.03342596     0.01011262
C      0.76165603    -0.51869191     1.23816555
C      0.90771431    -2.03960739     1.10142994
C     -0.39852032    -2.72174957     0.72850471
C     -1.65617478    -2.47048575     1.47747818
N     -1.50761943    -1.97708759     0.10803008
C     -1.38719718    -0.52070285    -0.07701337
H      0.78159242     1.83335685     0.02159985
H      0.59657141    -0.27893847    -0.88893906
H      1.75300758    -0.05794637     1.33122937
H      0.20112606    -0.24315930     2.13949904
H      1.64112047    -2.25007966     0.31211547
H      1.31101248    -2.48191845     2.02004508
H     -0.26642506    -3.71283311     0.29598544
H     -2.38614579    -3.26461221     1.61734463
H     -1.62812656    -1.74308135     2.28767564
H     -1.98995575     0.00612721     0.67289828
H     -1.80719439    -0.26618303    -1.05576016
      18
Molecule      16914 -1731.81004521   OC1CCC2OC2C1
O     -0.16081562     1.45134257     0.13121340
C      0.02300624     0.04517971     0.03464365
C      0.78560879    -0.53139464     1.23196361
C      1.02851677    -2.03624815     1.04696239
C     -0.25277361    -2.77527211     0.72925589
O     -1.37979985    -2.46070871     1.54913044
C     -1.41303336    -2.05876249     0.17020927
C     -1.37721106    -0.56442896    -0.09225720
H      0.70733835     1.85995178     0.20827567
H      0.59300633    -0.19820870    -0.87966512
H      1.74621470    -0.01288292     1.34189494
H      0.20941133    -0.35081714     2.14492722
H      1.73620503    -2.20896330     0.22460697
H      1.48544376    -2.46586722     1.94620344
H     -0.14365473    -3.83850768     0.50852707
H     -2.12794523    -2.62777427    -0.42428306
H     -2.03430210    -0.06437259     0.62863078
H     -1.77884246    -0.35230239    -1.08814746
      19
Molecule      16915 -1785.52234572   OC1CCN2CC2C1
O     -0.09370464     1.44277338    -0.01760921
C      0.02066649     0.02641266     0.01128384
C      0.79880998    -0.48292201     1.22464702
C      0.91847806    -2.01476403     1.16036324
N     -0.32201648    -2.74726327     0.90470507
C     -1.48162423    -2.50235682     1.75016429
C     -1.46762553    -2.02434098     0.33499239
C     -1.40601349    -0.52433534     0.03673067
H      0.79526062     1.81168121    -0.03654687
H      0.52840417    -0.33290610    -0.90075252
H      1.80726070    -0.04954064     1.24281324
H      0.29424586    -0.14945077     2.13978565
H      1.60752670    -2.27454216     0.34577493
H      1.35948556    -2.40851080     2.08265198
H     -2.04273576    -3.38807182     2.03898536
H     -1.42233059    -1.73753604     2.52363118
H     -2.01077411    -2.61290541    -0.40107041
H     -1.95668107     0.04453689     0.79474601
H     -1.89123981    -0.31719896    -0.92092871
      18
Molecule      16916 -1720.54374021   OC1COC2CC2C1
O     -0.09737209     1.43781864     0.08081223
C      0.01648818     0.02433108     0.00484924
C      0.77304982    -0.53391051     1.21459859
O      0.95838777    -1.93522569     1.12017415
C     -0.19759531    -2.68034259     0.85099021
C     -1.45688414    -2.55814204     1.66183041
C     -1.41578184    -2.05045997     0.22475838
C     -1.40177773    -0.54525587    -0.04164865
H      0.78354939     1.81633172    -0.00573406
H      0.56107404    -0.28247895    -0.90210629
H      1.78048125    -0.10696502     1.26967615
H      0.24285384    -0.24989293     2.13764567
H      0.09860924    -3.67127315     0.52401649
H     -2.01214833    -3.46274567     1.88497742
H     -1.49753944    -1.80801245     2.44479853
H     -1.94103169    -2.64844566    -0.51276957
H     -2.00024550    -0.00594791     0.70192257
H     -1.84633156    -0.32701553    -1.01659650
      15
Molecule      16917 -1550.57715294   N=C1OC2CC1C=C2
N     -0.06910439     1.26097585    -0.00333171
C     -0.02983529    -0.00013218    -0.00581757
O      1.09808954    -0.77855991    -0.01750363
C      0.61959331    -2.17593602     0.01463228
C     -0.61435694    -2.07267103    -0.89539116
C     -1.22043365    -0.95752986     0.00550447
C     -1.13750730    -1.64369797     1.37162047
C     -0.02932652    -2.38991003     1.37589989
H      0.87697862     1.64780855    -0.00395720
H      1.45188126    -2.81204139    -0.27588467
H     -0.36733269    -1.74346886    -1.90841083
H     -1.22111565    -2.97844630    -0.91700782
H     -2.16304528    -0.49493270    -0.27184641
H     -1.82009228    -1.45122760     2.18811029
H      0.40278937    -2.95049727     2.19307066
      13
Molecule      16918 -1360.51896750   N=C1OC2OC1C=C2
N     -0.07181398     1.25203105     0.01851967
C     -0.01827515    -0.00545110     0.00259057
O      1.09447754    -0.80320323     0.00034127
C      0.52943275    -2.16713220    -0.00358050
O     -0.60024258    -2.02268976    -0.81995379
C     -1.19770736    -0.98688245    -0.00792124
C     -1.16894795    -1.62520051     1.38535821
C     -0.07421749    -2.38509264     1.38541672
H      0.86614503     1.65687203     0.03488633
H      1.26788845    -2.85241700    -0.40980237
H     -2.13212410    -0.61804149    -0.41731562
H     -1.84586395    -1.38667821     2.19209833
H      0.38037727    -2.94717435     2.18758337
      16
Molecule      16919 -1674.90497653   O=C1CC2CC1C=C2
O      0.01805683     0.02588919     0.09479787
C     -0.00563855     1.22556439     0.04182781
C     -1.25326795     2.13755978     0.01992889
C     -0.60703623     3.55274612     0.03090196
C      0.60781873     3.31406685    -0.90378529
C      1.20676847     2.18905965    -0.02521028
C      1.17377239     2.86604783     1.34404437
C      0.11130985     3.67689397     1.37316479
H     -1.81368672     1.94211000    -0.90126801
H     -1.91480950     1.93574266     0.86452121
H     -1.28075439     4.36627843    -0.23723577
H      0.32194994     2.98355533    -1.90840037
H      1.27008145     4.18024661    -0.97266092
H      2.13585930     1.70967315    -0.32563308
H      1.84350106     2.61754280     2.15654824
H     -0.25724571     4.24492666     2.21783533
      14
Molecule      16920 -1483.45246504   O=C1CC2OC1C=C2
O      0.02069262     0.03048505     0.10628912
C     -0.01559844     1.22736034     0.04535602
C     -1.24915561     2.15613490     0.01324599
C     -0.52667359     3.53065572     0.03416547
O      0.59377916     3.25777848    -0.82776680
C      1.17876398     2.22269012    -0.03143576
C      1.20985696     2.85044017     1.36015655
C      0.15584198     3.66685082     1.39776215
H     -1.78768331     2.00522669    -0.92679465
H     -1.92901703     1.96758419     0.84556732
H     -1.09400282     4.38216987    -0.33772444
H      2.09751049     1.83413592    -0.46339671
H      1.89561150     2.58178808     2.15074720
H     -0.22133796     4.24596204     2.22922803
      15
Molecule      16921 -1562.91587163   O=C1NC2CC1C=C2
O     -0.00026210    -0.00611648     0.09437438
C     -0.00259297     1.19591235    -0.01304941
N     -1.10724325     2.03143304    -0.10424883
C     -0.62729986     3.42965285     0.02418721
C      0.61879690     3.31896486    -0.88482430
C      1.20876061     2.16937127    -0.02380405
C      1.14815595     2.82873459     1.36116319
C      0.05643995     3.59660468     1.39401259
H     -1.96738960     1.73282370     0.33073555
H     -1.39711128     4.14914003    -0.24936140
H      0.36777620     3.03143711    -1.90897768
H      1.24179476     4.21432430    -0.87258549
H      2.14572229     1.70231582    -0.31534136
H      1.84260358     2.61555341     2.16217312
H     -0.33872273     4.16534957     2.22489903
      14
Molecule      16922 -1499.23683822   O=C1OC2CC1C=C2
O     -0.01415456     0.01262206    -0.00808976
C      0.01580859     1.20737484    -0.00225262
O     -1.10005305     1.99624293     0.00902577
C     -0.61538832     3.38823209     0.04418810
C      0.60472873     3.29040951    -0.88574800
C      1.22302482     2.17058505    -0.00245003
C      1.16345120     2.84596631     1.37025658
C      0.05840673     3.59505652     1.39737461
H     -1.44867308     4.02978723    -0.23010188
H      0.33968159     2.97035771    -1.89733109
H      1.21288567     4.19534061    -0.91078692
H      2.15635050     1.69933035    -0.29715932
H      1.86429876     2.65159707     2.17045068
H     -0.35399022     4.16098046     2.22066828
      12
Molecule      16923 -1308.11439672   O=C1OC2OC1C=C2
O     -0.01238626     0.02078385     0.02802987
C      0.00749886     1.21306274     0.01293054
O     -1.09477973     2.01979317     0.02930020
C     -0.52730809     3.37777856     0.02934624
O      0.59180228     3.24199375    -0.80607374
C      1.20302710     2.20513672    -0.01330168
C      1.19829934     2.82973494     1.38706743
C      0.10369035     3.58831698     1.41128334
H     -1.26973601     4.06861744    -0.35928339
H      2.12701977     1.83214658    -0.44298116
H      1.89499524     2.59251404     2.17698757
H     -0.33143613     4.15480096     2.22082155
      15
Molecule      16924 -1506.07731895   N=C1OC2CC1CO2
N     -0.05205691     1.26578233     0.00730879
C     -0.02294268     0.00716455    -0.01663050
O      1.11098859    -0.78087873    -0.05162376
C      0.62600286    -2.14348231    -0.01568561
C     -0.62567998    -2.07091753    -0.89281276
C     -1.19369304    -0.95385165     0.01451233
C     -1.09639092    -1.67399679     1.38219194
O      0.13885772    -2.42076179     1.27367158
H      0.89601989     1.64751865    -0.00169166
H      1.44756924    -2.81333328    -0.25608317
H     -0.42164681    -1.75105912    -1.91543186
H     -1.20621601    -2.99512370    -0.88250356
H     -2.15530317    -0.50575515    -0.21844824
H     -1.03364565    -0.98454763     2.22838282
H     -1.93096914    -2.36735351     1.53840785
      17
Molecule      16925 -1693.33116457   N=C1OC2CCC1C2
N     -0.05535429     1.27444496    -0.02746194
C     -0.03109969     0.01346124    -0.01742175
O      1.10437323    -0.76627098    -0.00622523
C      0.65226083    -2.14790905     0.03961747
C      0.10957324    -2.39508211     1.45907844
C     -1.21241884    -1.56223320     1.44388985
C     -1.20581387    -0.93825117     0.01560636
C     -0.61869030    -2.09762016    -0.81938788
H      0.89547323     1.64982239    -0.02334853
H      1.47681028    -2.78040886    -0.28556912
H     -0.07334297    -3.45967667     1.63047704
H      0.82367710    -2.04903440     2.20917227
H     -2.09096904    -2.20158690     1.56678168
H     -1.24396789    -0.79656179     2.22132557
H     -2.14127858    -0.48411416    -0.30117118
H     -0.41663060    -1.83541074    -1.86046990
H     -1.21101138    -3.01491379    -0.77328742
      15
Molecule      16926 -1507.21687614   N=C1OC2CCC1O2
N     -0.05638235     1.27089861    -0.01553317
C     -0.01847250     0.01291448    -0.01340188
O      1.09762856    -0.78847088    -0.00498657
C      0.56493555    -2.13822104     0.03829904
C      0.06795727    -2.39432042     1.47334807
C     -1.23945103    -1.54431477     1.46073233
C     -1.18050924    -0.96334392     0.02285716
O     -0.61299824    -2.05912422    -0.72451565
H      0.88594139     1.66537275    -0.00766448
H      1.28822083    -2.82260330    -0.39951267
H     -0.13214374    -3.45693188     1.62599121
H      0.79866629    -2.06395430     2.21314628
H     -2.12751827    -2.16866061     1.57323885
H     -1.26052575    -0.76265648     2.22167512
H     -2.10720906    -0.61271642    -0.42060419
      16
Molecule      16927 -1563.47435506   N=C1OC2CNC1C2
N     -0.07186946     1.27926327    -0.08386483
C     -0.03886520     0.02339965    -0.01150968
O      1.09797186    -0.75742030     0.03795368
C      0.63685329    -2.13642188     0.08619007
C      0.01919277    -2.34086971     1.48057463
N     -1.20761308    -1.49493696     1.41806415
C     -1.20345582    -0.94875075     0.03378187
C     -0.60267441    -2.09068881    -0.81942050
H      0.87542886     1.66395709    -0.09063040
H      1.46794531    -2.78634949    -0.17994878
H     -0.20719908    -3.39621947     1.66905602
H      0.70110147    -1.98778395     2.26012281
H     -2.03459881    -2.06904705     1.53871394
H     -2.15725428    -0.50954231    -0.24509602
H     -0.36131791    -1.81317350    -1.84791672
H     -1.19976589    -3.00571646    -0.80074184
      15
Molecule      16928 -1499.47780186   N=C1OC2COC1C2
N     -0.06496964     1.28521226    -0.08668350
C     -0.03423046     0.02912555    -0.02078109
O      1.09861629    -0.76008253     0.04272090
C      0.62525489    -2.13170718     0.11013916
C     -0.03027676    -2.29158081     1.48517152
O     -1.22251109    -1.49274430     1.36219342
C     -1.19720201    -0.94613049     0.02746920
C     -0.61207705    -2.09702936    -0.80375574
H      0.88116657     1.67286763    -0.07958228
H      1.44926724    -2.80091806    -0.12719187
H     -0.29604940    -3.33195740     1.70876718
H      0.60762892    -1.89825046     2.28330033
H     -2.17029015    -0.52894352    -0.21303269
H     -0.36752592    -1.82838971    -1.83279735
H     -1.22033472    -3.00220414    -0.76817026
      16
Molecule      16929 -1623.73534439   O=C1CC2CC1CO2
O     -0.00020556     0.01351990     0.04938178
C     -0.02443947     1.21444556     0.01854079
C     -1.27089687     2.12554001    -0.00428699
C     -0.61472417     3.51735686     0.00735505
C      0.61750175     3.31193207    -0.89090810
C      1.16982085     2.17647966     0.00208786
C      1.12906650     2.89497206     1.37340962
O     -0.04033752     3.72943554     1.30673626
H     -1.85508371     1.94038822    -0.91283911
H     -1.91336247     1.94294655     0.86042142
H     -1.27098248     4.35707443    -0.21903661
H      0.37377616     2.99069588    -1.90684796
H      1.26563699     4.19055939    -0.92661930
H      2.12150819     1.71188649    -0.24788570
H      1.04692354     2.20269596     2.21887490
H      2.02088552     3.51793458     1.51841391
      18
Molecule      16930 -1814.26416193   O=C1CC2CCC1C2
O      0.00183260     0.00677844     0.04914150
C     -0.01643331     1.20933449     0.01259492
C     -1.26471402     2.11436733    -0.00353916
C     -0.64587172     3.52610534     0.05067775
C     -0.01660586     3.73021573     1.44890722
C      1.22847044     2.78584999     1.42006841
C      1.17835167     2.16233686    -0.00767091
C      0.61062092     3.33768170    -0.83354640
H     -1.81263427     1.94409876    -0.93798551
H     -1.94034379     1.87203848     0.82188758
H     -1.32643640     4.32269682    -0.25353271
H      0.28327590     4.77217015     1.59232331
H     -0.71433053     3.48010633     2.25313304
H      2.15855004     3.34845095     1.53985354
H      1.20647512     2.02335256     2.20270790
H      2.10479003     1.69124134    -0.33287248
H      0.37567624     3.06880530    -1.86826962
H      1.26986825     4.21086170    -0.83747869
      16
Molecule      16931 -1625.86699405   O=C1CC2CCC1O2
O      0.00268858     0.01174073     0.07013189
C     -0.02828394     1.21081202     0.01563939
C     -1.26083578     2.13456392    -0.01931059
C     -0.56501473     3.50630514     0.06340978
C      0.03178360     3.72323252     1.47400206
C      1.26742807     2.77317443     1.43483946
C      1.15084413     2.19581548    -0.00123322
O      0.60693989     3.28973452    -0.74748577
H     -1.78218672     2.01620312    -0.97433963
H     -1.95849248     1.89971032     0.78808389
H     -1.13227369     4.34339402    -0.34156364
H      0.33528183     4.76365631     1.60555968
H     -0.67582454     3.47423042     2.26859019
H      2.20301357     3.32677991     1.53593422
H      1.24598714     1.99552491     2.20209210
H      2.06490460     1.81979348    -0.45586033
      16
Molecule      16932 -1621.73296167   O=C1CC2COC1C2
O      0.01628992    -0.00816010    -0.02691642
C     -0.00961489     1.19174168    -0.01069242
C     -1.25350380     2.10812213     0.03582734
C     -0.61452648     3.51378289     0.08294071
C      0.10128783     3.64522117     1.43399046
O      1.19083707     2.70421615     1.33849157
C      1.17431209     2.17747344    -0.00407464
C      0.61851776     3.33221552    -0.84058049
H     -1.84584495     1.95468373    -0.87286894
H     -1.89016587     1.86918041     0.89238331
H     -1.28592987     4.33896779    -0.15428250
H      0.50213736     4.65309653     1.60172034
H     -0.53441468     3.37590540     2.28522495
H      2.14825337     1.75220495    -0.23703114
H      0.35777689     3.04245070    -1.86246131
H      1.28464105     4.19796856    -0.86078739
      14
Molecule      16933 -1436.67979175   O=C1CC2COC1O2
O      0.02031359    -0.00061018    -0.03100867
C     -0.01616556     1.19670153    -0.00995231
C     -1.24842458     2.12758666     0.02639829
C     -0.53902633     3.49168626     0.09284912
C      0.15298830     3.64001579     1.45835982
O      1.22415209     2.68451044     1.34773017
C      1.15003621     2.20695015     0.00121399
O      0.62103567     3.27212655    -0.74798371
H     -1.81995647     2.02237381    -0.89985390
H     -1.90228904     1.89704999     0.87052109
H     -1.09629167     4.35560031    -0.26278678
H      0.56746812     4.64282157     1.60512905
H     -0.49322908     3.38163226     2.30296826
H      2.12369062     1.87799558    -0.35450151
      14
Molecule      16934 -1437.32738152   O=C1CC2OCC1O2
O     -0.00253440     0.01802110     0.08433621
C     -0.03762140     1.21507107     0.02432954
C     -1.26397345     2.14670142    -0.02179200
C     -0.53380131     3.49923553     0.02695991
O     -0.00701328     3.70434334     1.33567794
C      1.17066756     2.88113236     1.39228894
C      1.14418484     2.20339659     0.00267318
O      0.60331219     3.26915352    -0.79355404
H     -1.81197277     2.01883701    -0.96047074
H     -1.93916739     1.96400283     0.81608113
H     -1.07729161     4.38458496    -0.29877988
H      2.05837656     3.51099477     1.51282751
H      1.10526833     2.17327914     2.22468887
H      2.08488782     1.82963411    -0.39252698
      17
Molecule      16935 -1682.23177709   O=C1CN2CCC1C2
O      0.00446811     0.00264253     0.02724227
C     -0.00336088     1.20493185     0.01087099
C     -1.23788698     2.13781880     0.00690472
N     -0.67778200     3.50730493     0.05375496
C     -0.07235630     3.69720147     1.39808755
C      1.20419764     2.78674994     1.42950579
C      1.17879194     2.17378489     0.00133236
C      0.53850814     3.34409590    -0.78503273
H     -1.80301807     1.99610974    -0.92177582
H     -1.91203360     1.93434706     0.84244334
H      0.19073277     4.75172059     1.51615813
H     -0.79993930     3.44716659     2.17328591
H      2.11741437     3.37074159     1.57591538
H      1.16901102     2.02509812     2.21213349
H      2.11479347     1.73809488    -0.34307441
H      0.27023141     3.09870959    -1.81635362
H      1.14195492     4.25595845    -0.78020645
      17
Molecule      16936 -1706.42226712   O=C1NC2CCC1C2
O     -0.00555735    -0.01946017     0.07574956
C      0.00046504     1.18564887    -0.02593294
N     -1.10333338     2.01961742    -0.08448089
C     -0.65755939     3.41354853     0.04402514
C     -0.07558429     3.62629144     1.46651724
C      1.21210838     2.74130252     1.42460777
C      1.19229985     2.15393331    -0.02369803
C      0.62010633     3.34511610    -0.81716753
H     -1.98928630     1.69505528     0.27422776
H     -1.42885524     4.11908019    -0.26509897
H      0.15975335     4.68031979     1.64200309
H     -0.78258551     3.31110471     2.23803198
H      2.11310552     3.34388146     1.56801967
H      1.21576798     1.95455525     2.18206309
H      2.12412818     1.69936313    -0.35253704
H      0.40911382     3.11854829    -1.86446555
H      1.23232641     4.24829505    -0.74648046
      15
Molecule      16937 -1512.59337727   O=C1NC2COC1C2
O     -0.00582638    -0.03725995     0.00466446
C     -0.00144516     1.16775437    -0.04719266
N     -1.10005628     2.01681611    -0.05945277
C     -0.62903218     3.39927411     0.08708029
C      0.05074099     3.52931959     1.46525796
O      1.19619385     2.66946177     1.33964113
C      1.18286134     2.16154454    -0.01833647
C      0.62586296     3.34169073    -0.81629795
H     -1.98294535     1.70069490     0.31445093
H     -1.39355901     4.13829789    -0.14719494
H      0.37375587     4.55626768     1.67840805
H     -0.59034901     3.17906725     2.28184488
H      2.15735425     1.74246329    -0.25253868
H      0.38344680     3.10756821    -1.85367468
H      1.25533129     4.23130885    -0.75289848
      14
Molecule      16938 -1454.56192909   O=C1OC2CC1CO2
O     -0.03568767     0.01105451    -0.00114261
C      0.00568830     1.20324995    -0.01444304
O     -1.11418528     2.00347780    -0.01801074
C     -0.61939798     3.36368246     0.02320194
C      0.61566197     3.29556892    -0.87767194
C      1.19398623     2.16631874     0.00335120
C      1.11977313     2.86368492     1.38618185
O     -0.10776072     3.62219539     1.30701888
H     -1.44068823     4.04066202    -0.19558818
H      0.39167261     2.99113783    -1.90088728
H      1.20026918     4.21737410    -0.86659949
H      2.14642432     1.70941333    -0.25014574
H      1.06449495     2.16366236     2.22454160
H      1.96406066     3.54541717     1.53870980
      16
Molecule      16939 -1642.52862547   O=C1OC2CCC1C2
O     -0.02706513     0.00291837    -0.01816674
C      0.01677007     1.19730361    -0.01583253
O     -1.10532646     1.98745879     0.01636613
C     -0.64592799     3.36679546     0.06209509
C     -0.08214179     3.60151708     1.47549298
C      1.23078078     2.75699385     1.43709540
C      1.20661340     2.15247368    -0.00121665
C      0.61255774     3.31814943    -0.81596651
H     -1.47141011     4.00470892    -0.24858358
H      0.11451701     4.66307719     1.64886286
H     -0.78862143     3.25824462     2.23365826
H      2.11747640     3.38516773     1.55668177
H      1.26483878     1.98353133     2.20701627
H      2.13236108     1.68874083    -0.33302358
H      0.39392704     3.06576244    -1.85623995
H      1.20760217     4.23390133    -0.77202180
      14
Molecule      16940 -1455.51888103   O=C1OC2CCC1O2
O     -0.02484471     0.00768026    -0.00054932
C      0.00966515     1.20011006    -0.01162697
O     -1.09522527     2.01028239     0.01616488
C     -0.55960150     3.35689354     0.06123588
C     -0.03995663     3.59937354     1.49099283
C      1.26063242     2.74066382     1.45375648
C      1.18483490     2.18465225     0.00466725
O      0.60932724     3.28390305    -0.72023858
H     -1.28708066     4.04581609    -0.36116839
H      0.17111619     4.65917539     1.64635533
H     -0.76195228     3.26929103     2.23915342
H      2.15495069     3.35565510     1.56574501
H      1.28463182     1.94852852     2.20421087
H      2.10152888     1.82991053    -0.45652816
      15
Molecule      16941 -1512.42081217   O=C1OC2CNC1C2
O     -0.00827420    -0.00275704    -0.07255372
C      0.02828647     1.18769010    -0.02013011
O     -1.09533347     1.97805141     0.04510405
C     -0.62987257     3.35563179     0.09320182
C      0.00415121     3.55153945     1.48058704
N      1.21835474     2.69024727     1.40002308
C      1.20789847     2.16977204     0.00654986
C      0.59882153     3.31391629    -0.82895373
H     -1.46209422     4.00832597    -0.16073922
H      0.24616733     4.60399366     1.66470199
H     -0.67168037     3.20597569     2.26831469
H      2.05633256     3.24304570     1.54016274
H      2.15534015     1.72348164    -0.28354034
H      0.34273780     3.04320599    -1.85583621
H      1.19540405     4.22943634    -0.81356375
      14
Molecule      16942 -1447.91660381   O=C1OC2COC1C2
O     -0.02070080    -0.00915611    -0.06843627
C      0.02201250     1.18136479    -0.02552794
O     -1.09678475     1.98196788     0.05132517
C     -0.61840071     3.35135906     0.11053873
C      0.05031465     3.50909819     1.47872721
O      1.23257156     2.69549772     1.34513206
C      1.20235273     2.16627151     0.00466245
C      0.61051350     3.31441615    -0.81702000
H     -1.44162451     4.02310728    -0.12093410
H      0.33098602     4.54651701     1.69491833
H     -0.58144675     3.12364760     2.28486001
H      2.17064589     1.74155122    -0.24336788
H      0.35299070     3.04620977    -1.84320639
H      1.21871772     4.22011262    -0.78999672
      18
Molecule      16943 -1835.05104060   CC1=CC2CC1C=C2
C     -0.03250195     1.49906105     0.04208124
C     -0.04744762     0.01031351    -0.03195140
C     -0.06892338    -0.80137386    -1.09128060
C      0.02092331    -2.25032684    -0.57197582
C     -0.83962071    -2.08037152     0.71645894
C      0.04992679    -0.90365267     1.21601455
C      1.41838862    -1.61360567     1.16278138
C      1.40113913    -2.41654344     0.09914073
H      0.89365447     1.86178993     0.50855867
H     -0.11016137     1.95346182    -0.94985986
H     -0.85807430     1.88041510     0.65685507
H     -0.07778913    -0.52383822    -2.13741874
H     -0.26556791    -3.03060348    -1.27674256
H     -1.87212899    -1.78564990     0.50861177
H     -0.81176886    -2.95241677     1.37617413
H     -0.20811635    -0.43259067     2.16534326
H      2.23198396    -1.42774235     1.85101908
H      2.19887243    -3.03769760    -0.28572176
      16
Molecule      16944 -1641.42483632   CC1=CC2OC1C=C2
C     -0.02197836     1.49143484     0.04399707
C     -0.05290771     0.00640736    -0.04194500
C     -0.07277285    -0.82474873    -1.08140045
C      0.00688651    -2.24444198    -0.46805331
O     -0.75876291    -2.04272017     0.73195838
C      0.03123145    -0.93849664     1.19466720
C      1.44139131    -1.58316794     1.18405590
C      1.42557953    -2.40589327     0.14045198
H      0.90066601     1.83803002     0.52966450
H     -0.07531690     1.95457295    -0.94503048
H     -0.85411601     1.87674804     0.64686367
H     -0.06755166    -0.59804240    -2.13815449
H     -0.38450580    -3.07191053    -1.05764905
H     -0.33774619    -0.54905257     2.14320701
H      2.24667912    -1.33986092     1.86187966
H      2.21578724    -3.01764088    -0.27018883
      18
Molecule      16945 -1788.49736812   CC1=CC2CC1CO2
C      0.00531313     1.48567148     0.04599218
C     -0.06910291    -0.00314190    -0.02433196
C     -0.09959120    -0.80796448    -1.09650037
C     -0.01495268    -2.23078533    -0.57194937
C     -0.83312059    -2.11939093     0.72312499
C      0.02207382    -0.91523166     1.19624501
C      1.42738565    -1.58566929     1.10411897
O      1.33595299    -2.42836234    -0.04893921
H      0.93391306     1.81637216     0.52907986
H     -0.03598089     1.93721327    -0.94905138
H     -0.81804092     1.89731005     0.64370457
H     -0.05373138    -0.51648286    -2.13848099
H     -0.22298113    -3.04620146    -1.26236390
H     -1.87986005    -1.85844342     0.56137810
H     -0.74930068    -3.00640610     1.35786584
H     -0.20543013    -0.46762862     2.16429284
H      2.23477170    -0.85414923     0.97829229
H      1.64075224    -2.19783270     1.98987298
      20
Molecule      16946 -1979.28095451   CC1=CC2CCC1C2
C     -0.01139361     1.49391381     0.04843906
C     -0.06932665     0.00366819    -0.01734538
C     -0.08241790    -0.79989907    -1.08881347
C      0.00678313    -2.23798306    -0.60211035
C      1.45897910    -2.42975552    -0.04613303
C      1.47079708    -1.49729653     1.20479489
C      0.02214227    -0.90249740     1.20890453
C     -0.78741544    -2.12474200     0.72046990
H      0.90678362     1.83579787     0.54466577
H     -0.04138692     1.94268666    -0.94874531
H     -0.84691646     1.90238230     0.63148698
H     -0.03797566    -0.49543722    -2.12831730
H     -0.30756599    -3.00691344    -1.30903215
H      1.63037553    -3.47372585     0.23529249
H      2.21602964    -2.15855207    -0.78562110
H      1.65470373    -2.06487317     2.12221332
H      2.23175392    -0.71489638     1.14498725
H     -0.27330337    -0.44961161     2.15727088
H     -1.84504700    -1.89929802     0.56284001
H     -0.68821653    -3.00268764     1.36888583
      18
Molecule      16947 -1790.68737616   CC1=CC2CCC1O2
C     -0.01543665     1.48732021     0.05160123
C     -0.06586908    -0.00039438    -0.02604327
C     -0.07915733    -0.82297148    -1.07833828
C      0.01113929    -2.23076396    -0.50483196
C      1.47950942    -2.43297415    -0.00273595
C      1.49388111    -1.47533756     1.22470327
C      0.02642095    -0.93329909     1.18402557
O     -0.68884400    -2.09060565     0.74020423
H      0.89703115     1.82844816     0.55837303
H     -0.03791195     1.94389137    -0.94165242
H     -0.85851911     1.88562341     0.63021787
H     -0.04219568    -0.56755274    -2.12940857
H     -0.40769045    -3.04679949    -1.09267569
H      1.63486914    -3.47078385     0.30165962
H      2.22158574    -2.18133518    -0.76344784
H      1.66728454    -2.02227087     2.15422189
H      2.23890073    -0.67933599     1.15129403
H     -0.37399189    -0.56853763     2.13031906
      18
Molecule      16948 -1788.48732796   CC1=CC2COC1C2
C     -0.01757146     1.50315339     0.04736133
C     -0.08156714     0.01446706    -0.01986026
C     -0.08019155    -0.80245620    -1.08266259
C      0.02372710    -2.23007041    -0.57136126
C      1.43916938    -2.33762989     0.07397068
O      1.37039462    -1.45394454     1.20105696
C      0.01708392    -0.90947735     1.19364818
C     -0.80852080    -2.11708312     0.73431535
H      0.91111248     1.83007965     0.53216200
H     -0.05642794     1.95302471    -0.94887706
H     -0.84293743     1.91672554     0.64065473
H     -0.02569849    -0.51516569    -2.12613882
H     -0.22125235    -3.03113033    -1.26802827
H      1.65229911    -3.35702580     0.42135383
H      2.23701055    -2.02070742    -0.60738510
H     -0.17127825    -0.47765927     2.17618950
H     -1.85859043    -1.88808770     0.54805542
H     -0.71293799    -2.97567561     1.40550840
      16
Molecule      16949 -1601.83965648   CC1=CC2COC1O2
C     -0.02257961     1.49021478     0.05288484
C     -0.08358218     0.00493789    -0.02976348
C     -0.08454373    -0.82858119    -1.07469215
C      0.02052740    -2.22266427    -0.47567123
C      1.46243970    -2.33181392     0.11888183
O      1.39809790    -1.39941175     1.20489427
C      0.02313006    -0.93833427     1.17445573
O     -0.70018727    -2.07176484     0.76523806
H      0.90027267     1.81138163     0.55200296
H     -0.05035119     1.95033245    -0.93836033
H     -0.85608238     1.89375997     0.64125420
H     -0.01990136    -0.59123595    -2.12802105
H     -0.33979253    -3.07576420    -1.04639772
H      1.65693496    -3.33682910     0.50805375
H      2.24526800    -2.04706842    -0.59100226
H     -0.26431773    -0.59170013     2.16574521
      16
Molecule      16950 -1601.50268390   CC1=CC2OCC1O2
C      0.00686258     1.47979898     0.04799026
C     -0.07835123    -0.00615188    -0.02836220
C     -0.10919204    -0.83471250    -1.07708088
C     -0.00864714    -2.22879859    -0.47196469
O      1.36414676    -2.40208233    -0.03159133
C      1.45256218    -1.56040577     1.12202407
C      0.01684134    -0.94287028     1.17689257
O     -0.72311620    -2.09517445     0.73766752
H      0.93505242     1.80213009     0.53734013
H     -0.02197983     1.93312354    -0.94619183
H     -0.81816717     1.89635228     0.63940610
H     -0.06377047    -0.59762832    -2.13109061
H     -0.31583107    -3.10155622    -1.04362766
H      1.65303529    -2.17072916     2.00881952
H      2.24267550    -0.81195793     0.99972536
H     -0.32755203    -0.58788664     2.14677063
      20
Molecule      16951 -1974.83253988   CC1CC2CC1C=C2
C     -0.16724425     1.55436197     0.00111640
C      0.04284727     0.04147382     0.00412662
C      0.89720701    -0.50453109    -1.18682900
C      2.00166294    -1.35699000    -0.47360519
C      1.19440586    -1.92847092     0.71635128
C      0.81267422    -0.52904866     1.25199816
C      2.18491275     0.12835679     1.28465025
C      2.89069745    -0.36416302     0.26124695
H      0.78949934     2.08638143     0.00642417
H     -0.71837961     1.87166749    -0.89085241
H     -0.74028691     1.87956265     0.87709149
H     -0.94131149    -0.44146124    -0.01451952
H      0.29561559    -1.12652205    -1.85703437
H      1.33372869     0.29936691    -1.78627446
H      2.51080158    -2.06999187    -1.12317916
H      0.33061138    -2.52921321     0.41058654
H      1.81264803    -2.49873284     1.41417625
H      0.23679527    -0.48669770     2.17803464
H      2.47552230     0.92316515     1.96022475
H      3.87189214    -0.05093042    -0.07433980
      18
Molecule      16952 -1786.05635628   CC1CC2OC1C=C2
C     -0.16428890     1.56467596    -0.00324212
C      0.04604938     0.05239524    -0.00487615
C      0.93381959    -0.50678761    -1.16066333
C      1.97736005    -1.34756000    -0.35196446
O      1.17105185    -1.83166306     0.73048188
C      0.80415410    -0.54220613     1.23647949
C      2.15649546     0.15310660     1.34716727
C      2.89024760    -0.35091082     0.35437637
H      0.79077007     2.09920582    -0.00208054
H     -0.72170728     1.88225764    -0.89051664
H     -0.73441834     1.88744222     0.87561335
H     -0.92830997    -0.44478921    -0.03729613
H      0.35954241    -1.15047301    -1.83117259
H      1.40479096     0.27877848    -1.75754164
H      2.44545652    -2.17427283    -0.88487652
H      0.20878927    -0.63744912     2.14443041
H      2.40215873     0.95311725     2.03176893
H      3.87888763    -0.06122261     0.02489555
      18
Molecule      16953 -1786.64935273   CC1OC2CC1C=C2
C     -0.14585100     1.54371008    -0.04020296
C      0.04478372     0.03661106     0.02804970
O      0.82341666    -0.42395310    -1.09235066
C      1.89881427    -1.23589654    -0.53350158
C      1.19950327    -1.91257364     0.65461561
C      0.82494901    -0.53368253     1.26337901
C      2.18699179     0.13810396     1.27124085
C      2.84600483    -0.28619827     0.18643764
H      0.81345773     2.06446224     0.01099577
H     -0.62961398     1.81556600    -0.98297194
H     -0.78322410     1.88982419     0.78116276
H     -0.93886694    -0.45454482    -0.01102254
H      2.30300231    -1.85366576    -1.33363973
H      0.33913684    -2.51669844     0.35236241
H      1.87120748    -2.49085284     1.29060821
H      0.25596049    -0.52139963     2.19270714
H      2.49683803     0.89946481     1.97583550
H      3.80129282     0.05492850    -0.19078886
      16
Molecule      16954 -1599.76071761   CC1OC2OC1C=C2
C     -0.14582219     1.55724089    -0.04029276
C      0.05225277     0.05287132     0.01452774
O      0.88385418    -0.40399086    -1.06856475
C      1.87445626    -1.23754922    -0.41912078
O      1.17331691    -1.81148616     0.66008224
C      0.81552998    -0.54569334     1.25113275
C      2.16154087     0.15691824     1.33668489
C      2.84475335    -0.28679168     0.27972069
H      0.80907812     2.08418198     0.02488705
H     -0.62461507     1.83642349    -0.98309862
H     -0.79334246     1.89079146     0.77832393
H     -0.91359692    -0.46311269    -0.05408269
H      2.24466497    -1.98257143    -1.11997147
H      0.22832660    -0.67964272     2.15711690
H      2.42293917     0.93625886     2.03833858
H      3.80428405     0.03122331    -0.10258350
      18
Molecule      16955 -1789.42545462   OC1CC2CC1C=C2
O      0.12212794     1.39655565    -0.14458796
C      0.02632806    -0.00696840    -0.01079145
C      0.64811077    -0.58533241     1.30247137
C     -0.54621142    -1.36387978     1.94299274
C     -1.20111501    -1.94808680     0.66525385
C     -1.44404207    -0.55919618     0.03386817
C     -2.12277144     0.15458775     1.19492466
C     -1.58563261    -0.31960430     2.32559831
H     -0.32960598     1.78239605     0.61499745
H      0.53778866    -0.40713657    -0.89069495
H      1.48246283    -1.25920378     1.08586229
H      1.02681137     0.21657706     1.94122945
H     -0.26237918    -2.06690217     2.72666706
H     -0.52380089    -2.58296367     0.08320674
H     -2.12870435    -2.48945109     0.86727712
H     -1.95630875    -0.51719137    -0.92716352
H     -2.83939915     0.96023883     1.09409598
H     -1.76791015     0.02432882     3.33663118
      16
Molecule      16956 -1598.81506084   OC1CC2OC1C=C2
O     -0.03575000     1.44308249    -0.05174225
C      0.01911539     0.03219617     0.03769001
C      0.57863077    -0.54610374     1.37497971
C     -0.65765102    -1.36897782     1.86699729
O     -1.17826190    -1.84679355     0.61523148
C     -1.42927650    -0.55767861     0.04822614
C     -2.19486871     0.15078818     1.15840608
C     -1.72119592    -0.36547900     2.29198450
H      0.86399185     1.77624714    -0.11547980
H      0.56280718    -0.39095688    -0.81633792
H      1.43407727    -1.20401736     1.20342642
H      0.86923790     0.24761806     2.06702725
H     -0.44411645    -2.20004222     2.53797134
H     -1.90479971    -0.64281785    -0.92747109
H     -2.88843001     0.96729336     1.02025733
H     -1.93377848    -0.07412365     3.31156824
      20
Molecule      16957 -1924.18185807   CC1CC2CC1CO2
C     -0.20502882     1.55673852    -0.01149289
C      0.04033161     0.04847228     0.00197767
C      0.76654677    -0.51074707    -1.27146091
C      1.89883681    -1.35684164    -0.65763794
C      1.25550169    -1.91697797     0.61904731
C      0.93827422    -0.50070170     1.14770054
C      2.34272688     0.11531500     1.05166074
O      2.89721642    -0.45699343    -0.14836049
H      0.71858134     2.12194476    -0.17209870
H     -0.89337912     1.82625321    -0.81953445
H     -0.65023315     1.89857648     0.92967399
H     -0.93408853    -0.44545476     0.09807910
H      0.09783675    -1.10938467    -1.89831184
H      1.18883163     0.28522778    -1.89117653
H      2.39040471    -2.05742074    -1.33375651
H      0.36345418    -2.52140315     0.43448878
H      1.96115170    -2.47681649     1.23815527
H      0.49257932    -0.42959606     2.14172816
H      2.34163692     1.20777681     0.97256310
H      2.96719127    -0.16056579     1.91266851
      22
Molecule      16958 -2113.02393017   CC1CC2CCC1C2
C     -0.25770066     1.55037078    -0.00481975
C      0.03079270     0.04969844     0.00601286
C      0.75984383    -0.48695860    -1.27422189
C      1.92779719    -1.32433350    -0.70162107
C      2.99597821    -0.35351308    -0.14742178
C      2.31300660     0.22606916     1.13426128
C      0.93708771    -0.47945958     1.14992393
C      1.30879235    -1.87454629     0.60241343
H      0.64877739     2.14181146    -0.16940745
H     -0.95807300     1.80270589    -0.80847540
H     -0.70585171     1.87941126     0.93957769
H     -0.93185357    -0.46818968     0.10000167
H      0.08974820    -1.10056727    -1.88448151
H      1.12025954     0.32764371    -1.91227854
H      2.32595197    -2.06442239    -1.39902336
H      3.91769934    -0.88748424     0.10415068
H      3.25896120     0.42144675    -0.87387859
H      2.87973263    -0.03587621     2.03321661
H      2.23513468     1.31587290     1.11920570
H      0.44750302    -0.45941874     2.12689012
H      0.43952027    -2.51850321     0.43383687
H      2.02854943    -2.41056445     1.22974089
      20
Molecule      16959 -1927.38843146   CC1CC2CCC1O2
C     -0.26600055     1.55854507    -0.01307776
C      0.02964248     0.06002951    -0.00278822
C      0.79678387    -0.48421690    -1.25127503
C      1.92504338    -1.30221373    -0.58073970
C      3.01629510    -0.34651064    -0.04860458
C      2.29558920     0.25571308     1.19586205
C      0.93618456    -0.47702905     1.13543728
O      1.30500988    -1.76830104     0.62904734
H      0.63619976     2.15432796    -0.18468564
H     -0.97493296     1.80671923    -0.80969990
H     -0.70905950     1.88577959     0.93434795
H     -0.92050653    -0.47727873     0.08379867
H      0.15904698    -1.12048542    -1.86953006
H      1.18692027     0.31732169    -1.88630514
H      2.29073273    -2.15466419    -1.15366334
H      3.91054433    -0.90358359     0.24040390
H      3.31011430     0.40631216    -0.78479698
H      2.81782485    -0.00316448     2.11977259
H      2.20581412     1.34345205     1.16089672
H      0.43271439    -0.59202541     2.09655048
      20
Molecule      16960 -1925.44754467   CC1CC2COC1C2
C     -0.18158677     1.55209498     0.01869395
C      0.01617023     0.03824296     0.00382210
C      0.86642234    -0.50323231    -1.20025211
C      1.99870316    -1.29682502    -0.50327444
C      2.89535867    -0.28251416     0.22319414
O      2.06746553     0.20938035     1.29593438
C      0.82517953    -0.50792485     1.20386904
C      1.25918477    -1.89475549     0.71376852
H      0.78106319     2.06597424     0.09124659
H     -0.68797916     1.89162922    -0.89089321
H     -0.78982456     1.86391826     0.87504673
H     -0.96752769    -0.44735049     0.00591656
H      0.27277690    -1.15133610    -1.85174777
H      1.26276253     0.30823584    -1.81921706
H      2.54359533    -1.98975729    -1.14595439
H      3.79876799    -0.74482948     0.64389397
H      3.20105477     0.55167412    -0.42051773
H      0.32615729    -0.43954147     2.17214484
H      0.42344878    -2.54421295     0.44031993
H      1.91307177    -2.41121839     1.42122552
      18
Molecule      16961 -1742.11124066   CC1CC2COC1O2
C     -0.18985315     1.55980096     0.01349309
C      0.02119814     0.04851200    -0.00500531
C      0.87605836    -0.50054026    -1.19642361
C      1.97259911    -1.27884358    -0.43587987
C      2.91198620    -0.27324519     0.25471173
O      2.06574226     0.24188215     1.29773308
C      0.85532953    -0.50582291     1.17220435
O      1.26148630    -1.77886294     0.71231414
H      0.76865495     2.08527461     0.03918070
H     -0.74349215     1.88922079    -0.87137658
H     -0.76152845     1.86814354     0.89575043
H     -0.95001291    -0.45735031     0.01138959
H      0.29710785    -1.16718795    -1.83895861
H      1.29129716     0.29759506    -1.81839257
H      2.45762801    -2.09587231    -0.96762130
H      3.78912338    -0.75839389     0.69833932
H      3.23938128     0.53717920    -0.40539140
H      0.36714163    -0.57334742     2.14471620
      18
Molecule      16962 -1740.88885221   CC1CC2OCC1O2
C     -0.19642751     1.56766857    -0.02173204
C      0.04078627     0.05881385    -0.00713135
C      0.80018187    -0.51824725    -1.24748402
C      1.89933969    -1.33319576    -0.54075169
O      2.90156450    -0.43206751    -0.06743883
C      2.32821607     0.14065943     1.12029337
C      0.93020962    -0.50269079     1.13392210
O      1.26072218    -1.80968444     0.62924585
H      0.72786908     2.12707380    -0.19635515
H     -0.89495923     1.83751798    -0.82003650
H     -0.62842587     1.91499429     0.92358675
H     -0.92663741    -0.44536916     0.08134087
H      0.16078244    -1.15481982    -1.86449261
H      1.23690155     0.25812608    -1.88006043
H      2.37001514    -2.14655935    -1.09225193
H      2.91741082    -0.15493237     1.99632084
H      2.31854095     1.23229379     1.04902969
H      0.45683316    -0.58163823     2.11205857
      18
Molecule      16963 -1741.66570893   CC1OC2CC1CO2
C     -0.16722165     1.54107057    -0.05938420
C      0.03585349     0.03755021     0.03637044
O      0.69222783    -0.45267669    -1.16421204
C      1.79037863    -1.22436950    -0.70976283
C      1.26067902    -1.90060933     0.55694630
C      0.94499479    -0.51456968     1.16162125
C      2.33904605     0.12508786     1.03696338
O      2.82090446    -0.37310148    -0.23044093
H      0.77772387     2.06837850    -0.20933057
H     -0.81347150     1.77114868    -0.91116344
H     -0.64963173     1.92469977     0.84616490
H     -0.94993866    -0.44622573     0.10885960
H      2.17840419    -1.81796122    -1.53556300
H      0.37938447    -2.52010456     0.37967717
H      2.02354538    -2.46249352     1.09946372
H      0.50706760    -0.48145261     2.15915635
H      2.32828903     1.21869382     1.02071305
H      3.01014295    -0.20140747     1.84222436
      20
Molecule      16964 -1927.02008340   CC1OC2CCC1C2
C     -0.23374741     1.54257494    -0.03850928
C      0.03289964     0.04649131     0.03128429
O      0.70618550    -0.39439615    -1.17233271
C      1.82366581    -1.19240497    -0.74890073
C      2.91913479    -0.23874813    -0.23449992
C      2.31060558     0.24086745     1.12468474
C      0.94399994    -0.48496046     1.15992490
C      1.31496436    -1.85072219     0.54128003
H      0.69020419     2.11848801    -0.13587844
H     -0.85809776     1.76603687    -0.90851923
H     -0.76580432     1.88140457     0.85720611
H     -0.93770478    -0.47178047     0.09056788
H      2.11199333    -1.84335705    -1.57540920
H      3.87467802    -0.75538741    -0.09821612
H      3.07336296     0.57772396    -0.94365564
H      2.92542179    -0.07978509     1.97097334
H      2.21887938     1.32678730     1.19023133
H      0.45879604    -0.50080961     2.13727944
H      0.45873911    -2.50921057     0.37383101
H      2.09015955    -2.38648753     1.09591920
      18
Molecule      16965 -1743.90089766   CC1OC2CCC1O2
C     -0.24333256     1.55515687    -0.04366858
C      0.03086361     0.06224727     0.01991152
O      0.75389278    -0.38044687    -1.15186318
C      1.82164664    -1.17641585    -0.63704427
C      2.93870767    -0.23879997    -0.14242944
C      2.29275938     0.26552880     1.18522028
C      0.94163452    -0.47920491     1.14552389
O      1.31255015    -1.74108990     0.55657653
H      0.67812847     2.13545048    -0.13746420
H     -0.86973346     1.78082063    -0.91120527
H     -0.77801575     1.88648098     0.85330340
H     -0.92416193    -0.48028923     0.05981774
H      2.08762064    -1.95082156    -1.35630947
H      3.86714490    -0.78753430     0.03503773
H      3.13279209     0.55676613    -0.86389910
H      2.86594035    -0.05625386     2.05712464
H      2.18844796     1.35050259     1.23374624
H      0.44777578    -0.64120466     2.10276233
      18
Molecule      16966 -1737.72620449   CC1OC2COC1C2
C     -0.17043373     1.54440498    -0.01722058
C      0.01842336     0.03809051     0.02305424
O      0.81355283    -0.40925035    -1.10946179
C      1.90639128    -1.15913755    -0.56054530
C      2.83625591    -0.16562753     0.14578195
O      2.06190678     0.22564764     1.30191809
C      0.83208175    -0.50894762     1.21301280
C      1.27608499    -1.86607886     0.64921070
H      0.77917055     2.05634462     0.15175022
H     -0.57110981     1.84598591    -0.98883753
H     -0.87770202     1.85986820     0.75759294
H     -0.96124438    -0.46108092    -0.02355659
H      2.35872932    -1.76247074    -1.34707032
H      3.78573280    -0.61205691     0.46945373
H      3.03978988     0.70678004    -0.48360224
H      0.33280471    -0.47915154     2.18116162
H      0.45527272    -2.52872989     0.36988430
H      1.98939420    -2.38174075     1.29478482
      18
Molecule      16967 -1738.18805146   OC1CC2CC1CO2
O      0.14577898     1.39378742    -0.17504230
C      0.02269423    -0.00550316    -0.01321960
C      0.66258234    -0.58349107     1.29522978
C     -0.51137801    -1.36474438     1.90820198
C     -1.20648891    -1.94327512     0.66574385
C     -1.43690736    -0.54104388     0.06509972
C     -2.13602694     0.13112582     1.25256355
O     -1.46485838    -0.40929748     2.40738865
H     -0.05458263     1.81469912     0.66713655
H      0.50691406    -0.42893360    -0.89825112
H      1.52394142    -1.22474582     1.08471305
H      0.99546056     0.21673137     1.96276378
H     -0.26173548    -2.04844242     2.72003047
H     -0.55593103    -2.57866699     0.05858982
H     -2.12842612    -2.48061473     0.90120652
H     -1.98666849    -0.47570446    -0.87413193
H     -2.04696622     1.22432010     1.24418197
H     -3.20514210    -0.11540671     1.29569445
      20
Molecule      16968 -1927.45369244   OC1CC2CCC1C2
O      0.01543545     1.43174781    -0.10947704
C      0.01611023     0.01727666     0.00935224
C      0.64720521    -0.52894059     1.33522874
C     -0.50202832    -1.34871125     1.96477693
C     -1.56905685    -0.36721697     2.49942930
C     -2.18935158     0.22697111     1.19392262
C     -1.42938123    -0.51658410     0.07130522
C     -1.19995648    -1.90578609     0.70268023
H      0.92972757     1.72999943    -0.11437670
H      0.52688950    -0.42446172    -0.85926804
H      1.51970155    -1.15760678     1.13036231
H      0.97155196     0.29775056     1.97605970
H     -0.17069637    -2.08557205     2.69942053
H     -2.32154004    -0.89869678     3.09060975
H     -1.13185640     0.40030239     3.14489962
H     -3.26113558     0.01734748     1.13166093
H     -2.05476688     1.30623820     1.11635434
H     -1.93420335    -0.49563632    -0.89612760
H     -0.55706200    -2.55833672     0.10232078
H     -2.13238547    -2.43602266     0.91979040
      18
Molecule      16969 -1741.23084487   OC1CC2CCC1O2
O      0.01623043     1.44163911    -0.08768773
C      0.02807996     0.02816816     0.01675850
C      0.61469193    -0.53908474     1.34979766
C     -0.59807668    -1.32205355     1.89659526
C     -1.65571058    -0.34421178     2.45320779
C     -2.23108311     0.25681206     1.13537919
C     -1.41803501    -0.52075295     0.07942357
O     -1.21646413    -1.80132253     0.68796598
H      0.92451691     1.74354391    -0.17875147
H      0.54283133    -0.41311669    -0.84624484
H      1.46036515    -1.20649528     1.16678696
H      0.94216335     0.26878532     2.01027956
H     -0.35797892    -2.16795032     2.54101432
H     -2.42070875    -0.88654438     3.01381983
H     -1.22065936     0.40912862     3.11472647
H     -3.29627365     0.04196587     1.02773469
H     -2.08139933     1.33310096     1.05133158
H     -1.89899629    -0.64302762    -0.89064851
      18
Molecule      16970 -1740.95160316   OC1CC2COC1C2
O      0.10629696     1.39363812    -0.11592566
C      0.06500898    -0.01182424    -0.02739849
C      0.68373710    -0.60234817     1.29086613
C     -0.51907713    -1.31063038     1.95457706
C     -1.54411647    -0.23719789     2.34694813
O     -2.03182566     0.26090087     1.07714447
C     -1.38750183    -0.53811876     0.06061571
C     -1.23543396    -1.90793689     0.72052202
H     -0.65344765     1.70075251     0.39953514
H      0.57755124    -0.39869641    -0.91385781
H      1.48389974    -1.31590506     1.07252380
H      1.10530176     0.20023638     1.90169119
H     -0.27126018    -1.99913154     2.76346164
H     -2.38706379    -0.64626354     2.91842664
H     -1.10419977     0.58925165     2.91687256
H     -1.97426821    -0.45597313    -0.85431042
H     -0.60891928    -2.59706071     0.14800006
H     -2.19471429    -2.38185633     0.94384476
      16
Molecule      16971 -1556.85224763   OC1CC2COC1O2
O      0.12581132     1.39696587     0.14200695
C      0.01980721    -0.00194001     0.04871249
C     -1.43799437    -0.56114013    -0.10553284
C     -1.34302811    -1.24699638    -1.48064344
C     -1.17343284    -0.18290045    -2.57906949
O      0.16476271     0.29472623    -2.31919562
C      0.63889619    -0.55522085    -1.25917798
O     -0.00137980    -1.78663906    -1.45590948
H      0.07354496     1.72118297    -0.76829127
H      0.51444056    -0.42242124     0.92794979
H     -1.67607262    -1.29143281     0.67053647
H     -2.17042602     0.24793963    -0.06379450
H     -2.06072725    -2.03702491    -1.69469570
H     -1.21705214    -0.61198812    -3.58569745
H     -1.88894790     0.64131066    -2.50028257
H      1.72264753    -0.64360031    -1.31725603
      16
Molecule      16972 -1554.30455919   OC1CC2OCC1O2
O     -0.01230542     1.44890066    -0.03018549
C      0.02696249     0.03684809     0.03966441
C      0.59939218    -0.56155738     1.36670986
C     -0.62484860    -1.36115744     1.84925636
O     -1.58996156    -0.46242759     2.38001025
C     -2.19019679     0.14710734     1.21973965
C     -1.41230390    -0.53107094     0.07858174
O     -1.19292292    -1.83449801     0.63654013
H      0.89116344     1.77687111    -0.05499020
H      0.55243365    -0.37889757    -0.82920961
H      1.45901626    -1.21348879     1.19133623
H      0.87512200     0.22252533     2.07511193
H     -0.45832157    -2.17882013     2.54993647
H     -3.25747519    -0.09712392     1.18956255
H     -2.05138529     1.22982570     1.24058809
H     -1.92456994    -0.60006526    -0.87898539
      18
Molecule      16973 -1769.56038736   C1CC23CC(C=C2)C13
C     -0.03685557     1.60747839    -0.24428400
C      1.52373877     1.47963799     0.06022528
C      1.12601381     0.25063127     0.92970667
C      1.10894740    -1.33043726     1.09475081
C     -0.47371960    -1.02149702     1.12711151
C     -0.55323740    -0.18529984     2.40234699
C      0.48446184     0.64251772     2.27784633
C     -0.09400766     0.07044596     0.04120649
H     -0.52814352     2.21765778     0.51574181
H     -0.33445887     1.94456420    -1.24004097
H      2.08192865     1.21468999    -0.84149181
H      2.01367993     2.32321974     0.55604194
H      1.43139216    -1.88342112     0.20735417
H      1.53414277    -1.76098919     2.00564980
H     -1.20953257    -1.80949943     0.95886712
H     -1.27488593    -0.29514655     3.19931920
H      0.85458384     1.41123383     2.94313026
H      0.18045155    -0.44304200    -0.88739127
      17
Molecule      16974 -1647.99046789   C1CC23CC(C=C2)N13
C     -0.00149381     1.51749786    -0.32419733
C      1.53256517     1.41340660     0.06935855
C      1.01967712     0.24520665     0.95596376
C      0.90227249    -1.31696568     1.21015480
C     -0.63651808    -0.85846313     1.07975350
C     -0.76957459     0.01293577     2.33426922
C      0.33618528     0.75264754     2.27726710
N     -0.07221083     0.06109888     0.01289720
H     -0.53437486     2.19124661     0.36007528
H     -0.26046568     1.74427097    -1.36060539
H      2.14367398     1.09420467    -0.77598123
H      1.98305738     2.27292589     0.57087838
H      1.24091741    -1.92477499     0.36927893
H      1.20885356    -1.72234456     2.17663844
H     -1.42849387    -1.55509291     0.80482639
H     -1.56054320    -0.02621074     3.06962929
H      0.73011474     1.48886558     2.96466205
      16
Molecule      16975 -1570.60223512   C1CC23OC(C=C2)C13
C     -0.01286932     1.62263317    -0.25960130
C      1.54979351     1.40941026     0.04996210
C      1.03956490     0.25177813     0.94362305
O      1.05774050    -1.24660415     1.12051268
C     -0.42623518    -1.00630143     1.15399586
C     -0.57208237    -0.18562877     2.43405679
C      0.43711416     0.67399820     2.29728258
C     -0.14593452     0.08784220     0.04246878
H     -0.47177873     2.27167762     0.48820755
H     -0.27932434     1.95645109    -1.26432431
H      2.07927523     1.07471862    -0.84375150
H      2.09730323     2.22692883     0.52745936
H     -1.00836868    -1.91390547     0.99391991
H     -1.29939030    -0.32337378     3.22026232
H      0.79074934     1.47127702     2.93546600
H      0.15765069    -0.45169221    -0.85887035
      15
Molecule      16976 -1437.79111102   C1NC2C3OC12C=C3
C     -0.00902943     1.55960875    -0.11356543
N      1.51779077     1.59280011     0.13525278
C      1.27341213     0.30555845     0.94567806
C      1.26919840    -1.28948017     0.93470345
O     -0.22061542    -1.13527692     1.04777743
C      0.08483342     0.02681626     0.11227168
C      0.63001230    -0.74307440    -1.10424756
C      1.44121838    -1.63654004    -0.53799739
H     -0.51080193     2.11808597     0.67760722
H     -0.32523724     1.91605582    -1.09851342
H      1.95893799     1.34771001    -0.75307880
H      1.02909113     0.63344777     1.95690926
H      1.69369883    -1.91155440     1.72242253
H      0.36648563    -0.56944857    -2.13813311
H      2.05249472    -2.42143509    -0.95784668
      16
Molecule      16977 -1571.40607475   C1OC23CC(C=C2)C13
C     -0.00285392     1.60274358    -0.21729844
O      1.44882545     1.48568909     0.10077680
C      1.07923061     0.30504101     0.86990544
C      1.21252315    -1.27122394     1.00196103
C     -0.39009806    -1.04557069     1.14926389
C     -0.44214253    -0.23145698     2.44096787
C      0.54326465     0.64921661     2.27065775
C     -0.14263822     0.07080703     0.03952774
H     -0.49631320     2.26347010     0.50079679
H     -0.15352259     1.94576838    -1.24315708
H      1.49785914    -1.78891210     0.08332897
H      1.72443461    -1.68031021     1.87655433
H     -1.08132363    -1.87479520     1.00338007
H     -1.11427153    -0.39054866     3.27217128
H      0.92251714     1.44072085     2.90067746
H      0.12259323    -0.42671922    -0.89674584
      16
Molecule      16978 -1572.00158123   C1OC2C3CC12C=C3
C      0.05925023     1.58359395    -0.15412097
O      1.51361811     1.50404642     0.12772468
C      1.19860684     0.32100499     0.93462544
C      1.34117338    -1.26222126     0.92894579
C     -0.26839642    -1.15438441     1.11829508
C     -0.02304042     0.05744144     0.11180259
C      0.55491975    -0.71821381    -1.08864930
C      1.42213182    -1.57715763    -0.55643704
H     -0.44083409     2.22762854     0.57837517
H     -0.12773430     1.93171503    -1.17389000
H      1.01636125     0.66685603     1.96007034
H      1.95942326    -1.81266353     1.63869338
H     -0.83773303    -2.00817637     0.74624426
H     -0.58460650    -0.87052318     2.12532108
H      0.26162844    -0.55855900    -2.11697810
H      2.04972953    -2.32387279    -1.02027222
      15
Molecule      16979 -1440.11917115   C1OC2C3NC12C=C3
C      0.02114745     1.55838336    -0.11792884
O      1.49189283     1.50466399     0.10422296
C      1.22689034     0.32188671     0.93220849
C      1.30739429    -1.27566882     0.91239520
N     -0.23197803    -1.10309034     1.12588292
C      0.01466474     0.02316989     0.11751170
C      0.58973274    -0.71502851    -1.10924692
C      1.43716547    -1.59152105    -0.57048985
H     -0.46582659     2.16427991     0.65276366
H     -0.21180506     1.92333158    -1.12205391
H      1.04626362     0.65781282     1.95668585
H      1.83509661    -1.86639516     1.66161563
H     -0.72505979    -1.88636926     0.69094358
H      0.34020953    -0.50789022    -2.14010568
H      2.09290836    -2.32089359    -1.02233207
      14
Molecule      16980 -1370.45808998   C1OC2C3OC12C=C3
C      0.00544776     1.56128917    -0.10290413
O      1.47971758     1.54836471     0.10590238
C      1.25141105     0.33367902     0.92473258
C      1.30682739    -1.26829448     0.90065552
O     -0.18349981    -1.12776563     1.06157484
C      0.06654766     0.02589893     0.10433097
C      0.60808180    -0.72297900    -1.11653175
C      1.44509313    -1.60558271    -0.57200330
H     -0.49763158     2.13365524     0.68208146
H     -0.25109651     1.92848976    -1.10021420
H      1.05528018     0.65775215     1.95042186
H      1.76103572    -1.87763900     1.68142479
H      0.33859971    -0.53158374    -2.14477804
H      2.07355636    -2.36615409    -1.00967069
      20
Molecule      16981 -1914.36886500   C1CC23CC(CC2)C13
C     -0.01786746     1.60580277    -0.30387367
C      1.52603263     1.45726618     0.07680419
C      1.07334295     0.25050569     0.95659487
C      1.04146262    -1.30884563     1.13673386
C     -0.53910954    -1.03167093     1.06881038
C     -0.77826076    -0.27226601     2.37755726
C      0.44794146     0.68527332     2.31349576
C     -0.10981795     0.07537312     0.03395382
H     -0.54658216     2.27481630     0.37630137
H     -0.24994413     1.89352828    -1.33205828
H      2.11118478     1.16492124    -0.79901963
H      2.01562914     2.30133567     0.57144284
H      1.40515041    -1.86305234     0.26986259
H      1.42717887    -1.74896315     2.06344778
H     -1.23525887    -1.83231470     0.81000409
H     -1.73236415     0.26298321     2.37830961
H     -0.76488292    -0.93323032     3.24919562
H      1.15723727     0.51988253     3.13061716
H      0.16410214     1.73943043     2.34398630
H      0.22091382    -0.44646061    -0.87114736
      18
Molecule      16982 -1728.70763840   C1CC23CC(CO2)C13
C     -0.04638575     1.60284586    -0.21906485
C      1.50536930     1.47818362     0.12746542
C      1.09814219     0.20013291     0.89684237
C      1.09124172    -1.33665870     1.11690822
C     -0.48953413    -1.03122658     1.10296909
C     -0.59517527    -0.17945117     2.35825902
O      0.54302538     0.67711857     2.15916004
C     -0.11141814     0.04789850     0.01084862
H     -0.57178232     2.20071993     0.52358060
H     -0.30316637     1.94768756    -1.22261885
H      2.09365744     1.26602804    -0.76807171
H      1.97309722     2.27907571     0.70343423
H      1.40871026    -1.91258975     0.24728359
H      1.51604703    -1.74239229     2.03928994
H     -1.22920062    -1.81635016     0.94357337
H     -1.51650124     0.41397432     2.41036117
H     -0.48877354    -0.75192937     3.28797742
H      0.14691724    -0.45934981    -0.92086285
      18
Molecule      16983 -1723.40141833   C1CC23CC(OC2)C13
C     -0.03911322     1.61703093    -0.19715524
C      1.52532498     1.46627218     0.07465793
C      1.15578474     0.18230555     0.87931558
C      1.14323816    -1.39110983     0.95737921
C     -0.42026012    -1.07134246     1.08669861
O     -0.51656610    -0.44302693     2.35398089
C      0.58961057     0.48070336     2.28663367
C     -0.10503849     0.06802345     0.04634891
H     -0.53818094     2.23427677     0.55013745
H     -0.33373543     1.96128587    -1.19085574
H      2.05970154     1.25125301    -0.85381187
H      2.03810798     2.27508734     0.60310668
H      1.42122406    -1.88599563     0.02706996
H      1.59242215    -1.88855216     1.82244750
H     -1.20049881    -1.82578045     0.98045116
H      1.31824570     0.25567976     3.07509922
H      0.22892011     1.50374878     2.42992436
H      0.13766557    -0.41427976    -0.90520073
      18
Molecule      16984 -1752.96652696   C1CC23CCC(O2)C13
C     -0.06711507     1.45363928    -0.17859044
C      1.45040776     1.62334053     0.20591232
C      1.37438478     0.20751281     0.76628121
C      2.14307926    -1.09650267     0.93696563
C      0.86806803    -1.95378594     1.31019086
C     -0.19666692    -0.80784348     1.32545312
O      0.55887710     0.23230929     2.00508352
C      0.06828991    -0.10196024    -0.00746071
H     -0.74905234     1.92753543     0.52630002
H     -0.32275955     1.76319571    -1.19343003
H      2.08978972     1.68559233    -0.67971541
H      1.71999526     2.41392539     0.90954034
H      2.62982824    -1.43007247     0.01695335
H      2.88020588    -1.06935227     1.74234163
H      0.65188404    -2.73929806     0.58033877
H      0.95108201    -2.40788693     2.29950941
H     -1.17345493    -1.02477251     1.76352524
H      0.07035090    -0.68149930    -0.93269477
      18
Molecule      16985 -1716.13736872   C1OC23CC(CC2)C13
C      0.03960160     1.60261656    -0.29029240
O      1.46075781     1.46001093     0.11835433
C      1.02198791     0.30859854     0.90518346
C      1.13459188    -1.24816753     1.05781412
C     -0.47090599    -1.04858779     1.09367731
C     -0.66859425    -0.32549469     2.43116485
C      0.49264027     0.70194069     2.30994297
C     -0.16168664     0.08268481     0.03025243
H     -0.47704552     2.33187176     0.34002307
H     -0.04015994     1.88392329    -1.34276166
H      1.46809521    -1.76577934     0.15890261
H      1.60236546    -1.66877436     1.95434380
H     -1.12974948    -1.88411450     0.85495959
H     -1.64943279     0.15252654     2.50300361
H     -0.56177805    -1.00337400     3.28284577
H      1.26676068     0.57000891     3.07064467
H      0.15633674     1.73877492     2.35687638
H      0.16880883    -0.43106558    -0.87603219
      16
Molecule      16986 -1523.87223247   C1OC23CC(OC2)C13
C      0.00855089     1.60669719    -0.25514545
O      1.43857069     1.48600773     0.14003483
C      1.04507074     0.30051524     0.88281309
C      1.19218121    -1.25798901     1.01277885
C     -0.39962641    -1.03827273     1.15749169
O     -0.52989427    -0.38768225     2.40506756
C      0.49563812     0.61947932     2.29698875
C     -0.17199602     0.08001182     0.05071783
H     -0.51386103     2.32357109     0.38248976
H     -0.08245029     1.89001763    -1.30568889
H      1.48755473    -1.76349338     0.09517022
H      1.68803476    -1.68194395     1.89056294
H     -1.11786593    -1.85184945     1.06593194
H      1.24962776     0.48711892     3.08058825
H      0.05584257     1.61620994     2.38975490
H      0.11199715    -0.44280512    -0.86458158
      17
Molecule      16987 -1576.98275140   C1OC23CN(CC2)C13
C      0.01088120     1.60179566    -0.26554583
O      1.44722138     1.48933903     0.11232609
C      1.04966996     0.31355261     0.90200304
C      1.09736854    -1.25618824     1.04557308
N     -0.45984622    -1.09696536     1.04424628
C     -0.64302151    -0.36947533     2.33747684
C      0.49905892     0.67856238     2.30618032
C     -0.11368731     0.06787689     0.04552634
H     -0.51403191     2.30738922     0.38297688
H     -0.09951715     1.88363034    -1.31489800
H      1.42165197    -1.79623307     0.15803277
H      1.48593655    -1.71135278     1.96191947
H     -1.63888156     0.07961761     2.35812292
H     -0.57194796    -1.08290479     3.16235280
H      1.25665537     0.52908353     3.07991528
H      0.15153284     1.71048593     2.37342848
H      0.14800661    -0.44884384    -0.87807228
      18
Molecule      16988 -1717.68104201   C1OC2C3CC12CC3
C      0.05479191     1.57819447    -0.15035155
O      1.51138390     1.53284597     0.13506498
C      1.19849116     0.34085857     0.95053705
C      1.38047777    -1.21828154     1.02478195
C     -0.23656608    -1.14566269     1.10453112
C      0.00994938     0.04459403     0.10600189
C      0.59245382    -0.72224454    -1.11558546
C      1.60750147    -1.67109670    -0.41542521
H     -0.46065231     2.19788083     0.59227544
H     -0.14300608     1.93920116    -1.16315474
H      0.95044394     0.70822487     1.95426269
H      1.95639066    -1.69677726     1.81910272
H     -0.77255725    -2.02730229     0.74131746
H     -0.60048123    -0.85141037     2.08913974
H     -0.19914582    -1.26115990    -1.64508147
H      1.08266398    -0.05061624    -1.82138842
H      2.63616302    -1.50127896    -0.74417164
H      1.37953494    -2.73164689    -0.55483371
      16
Molecule      16989 -1526.18648739   C1OC2C3CC12CO3
C      0.06880906     1.57376817    -0.15515706
O      1.51984608     1.52272734     0.13304006
C      1.21814391     0.32726137     0.93865290
C      1.35897414    -1.24343367     0.93373827
C     -0.24800635    -1.15039538     1.11399181
C      0.00324633     0.04406093     0.11726510
C      0.60397534    -0.74233384    -1.07158284
O      1.51308305    -1.64620407    -0.40318108
H     -0.44872175     2.19921103     0.58031487
H     -0.12871264     1.92600706    -1.17102806
H      0.99946383     0.66105073     1.95941890
H      2.00755235    -1.82097734     1.59231615
H     -0.78920417    -2.02683408     0.75016527
H     -0.58159223    -0.85928494     2.10864122
H     -0.15685129    -1.31579911    -1.61328128
H      1.16245188    -0.11406727    -1.76988373
      16
Molecule      16990 -1528.91489856   C1OC2C3CC12OC3
C      0.08893383     1.54747347    -0.20424222
O      1.53314783     1.47151549     0.12238656
C      1.20381661     0.33424370     0.98081776
C      1.33357242    -1.23997527     0.97890824
C     -0.28094699    -1.14753291     1.13815025
C     -0.01866162     0.05055818     0.17758686
O      0.45789941    -0.63652683    -1.00826960
C      1.44017339    -1.55396867    -0.50175615
H     -0.42339693     2.24466396     0.46666880
H     -0.07879163     1.79406534    -1.25361324
H      1.02332825     0.69438247     1.99803359
H      1.95551421    -1.79024970     1.68474917
H     -0.85556441    -1.99381971     0.75665030
H     -0.58972127    -0.87365806     2.14634062
H      2.42724700    -1.32550327    -0.92048815
H      1.17144720    -2.58645330    -0.75497029
      17
Molecule      16991 -1585.52692033   C1OC2C3CCC12N3
C      0.03203568     1.57854501     0.15546950
O      1.49010578     1.58867692    -0.13886702
C      1.21519971     0.37288579    -0.95841051
C      1.34360016    -1.20914617    -1.04185659
C      1.62618491    -1.68603465     0.37604442
C      0.64264083    -0.73115236     1.10874797
C      0.07428322     0.04359122    -0.10218061
N     -0.21484473    -1.17602494    -1.03471535
H     -0.17563770     1.92710443     1.17029696
H     -0.51496518     2.17120794    -0.58600584
H      0.94091354     0.73417397    -1.95767563
H      1.81213834    -1.71422903    -1.88789620
H      1.37595975    -2.74128045     0.50040870
H      2.67004232    -1.53343312     0.66135400
H     -0.16020523    -1.26335907     1.62379948
H      1.14759931    -0.07025223     1.81393847
H     -0.50812701    -0.81477525    -1.94508731
      16
Molecule      16992 -1518.45933579   C1OC2C3CCC12O3
C      0.00921580     1.56297961     0.12755903
O      1.47567432     1.59242042    -0.14024262
C      1.23277432     0.37168387    -0.96205570
C      1.33932034    -1.20969241    -1.02048581
C      1.64332609    -1.69385810     0.39158180
C      0.66619205    -0.73598574     1.12645133
C      0.11224552     0.02659229    -0.09570260
O     -0.16316279    -1.12929146    -1.03143467
H     -0.22203728     1.92647409     1.13192689
H     -0.53724682     2.12020586    -0.63923688
H      0.92745516     0.70732817    -1.95651729
H      1.73165773    -1.73550097    -1.89138697
H      1.39094127    -2.74897180     0.51390773
H      2.69121898    -1.54748357     0.66696249
H     -0.14491599    -1.26159105     1.63583680
H      1.16615105    -0.07539874     1.83635864
      16
Molecule      16993 -1622.89699174   C1C23CC=CC12CO3
C     -0.00582998     1.45071290    -0.02480204
C      1.27635410     0.69454572     0.03924792
C      2.02582360     0.40019758     1.32531396
C      1.01664987    -0.47608137     2.06901299
C     -0.07912428    -0.75607426     1.34639965
C     -0.03122831    -0.07473676     0.02447906
C      0.49342902    -0.63233272    -1.30758291
O      1.68631260     0.20599744    -1.24808691
H     -0.33243062     1.94709887     0.88199702
H     -0.26302477     1.95397439    -0.95204238
H      2.95598849    -0.14097053     1.11338823
H      2.30066022     1.29587125     1.89470088
H      1.18475349    -0.80308446     3.09109913
H     -0.90185485    -1.37326606     1.69140636
H      0.76049914    -1.69344542    -1.25891894
H     -0.09698433    -0.43807790    -2.21063303
      18
Molecule      16994 -1817.49834574   C1C23CCC12C=CC3
C      0.03072971     1.41386684     0.03156513
C      1.34573947     0.69775410    -0.05487415
C      1.74750277     0.11092618     1.31298069
C      0.39961194    -0.68969316     1.36441073
C      0.02703673    -0.09563587    -0.00994991
C     -0.07929446    -0.75199295    -1.33760033
C      0.96346388    -0.42641577    -2.11659039
C      1.99290630     0.45764579    -1.41246947
H     -0.23698461     1.92283689     0.95503810
H     -0.31343873     1.90824543    -0.87013702
H      2.61663900    -0.54828252     1.24624282
H      1.92579064     0.83515634     2.11528391
H      0.55438713    -1.77007083     1.33401630
H     -0.28272258    -0.45927158     2.18898530
H     -0.90511637    -1.38444578    -1.64687399
H      1.07132217    -0.71815078    -3.15726707
H      2.19219565     1.37865432    -1.97568941
H      2.95977244    -0.05574236    -1.31728499
      15
Molecule      16995 -1514.79217045   C1C23CCC12N=CO3
C      0.01993189     1.44226324    -0.00103826
C      1.34409038     0.74221118    -0.02842114
C      1.77666284     0.08081465     1.28642944
C      0.40768579    -0.70372639     1.31938828
C      0.04940833    -0.06173238    -0.03293902
N      0.00067261    -0.73190450    -1.31522648
C      1.05170938    -0.34084504    -1.92425831
O      1.94140343     0.50003899    -1.29235738
H     -0.28407783     1.94977742     0.90970501
H     -0.28066298     1.92935201    -0.92086665
H      2.62746207    -0.58621056     1.13824124
H      1.99571220     0.75528577     2.11945522
H      0.53948259    -1.78401676     1.24640335
H     -0.26817395    -0.48208653     2.15034505
H      1.33091386    -0.59989534    -2.93905256
      16
Molecule      16996 -1622.64912549   C1C23COC12C=CC3
C      0.02254764     1.46427699     0.04483953
C      1.36084922     0.76012753    -0.06296171
C      1.66609530     0.03871782     1.25591722
O      0.35609210    -0.60079620     1.29121359
C      0.06805541    -0.03183212     0.00136613
C     -0.03800169    -0.78537379    -1.27042650
C      0.99410278    -0.47348406    -2.06839328
C      1.99509383     0.48434034    -1.42026869
H     -0.24394826     1.94835238     0.97987956
H     -0.32641326     1.96264716    -0.85272037
H      2.46166676    -0.70996016     1.15884290
H      1.84365009     0.65248905     2.14729939
H     -0.85346820    -1.45125631    -1.52718737
H      1.10510504    -0.81644895    -3.09341336
H      2.13807088     1.39004817    -2.02301457
H      2.98686980     0.02276702    -1.32510299
      17
Molecule      16997 -1691.82953442   C1CC23NC12CC=C3
C     -0.03982477     1.55007230     0.12525875
C      1.53433132     1.60835913     0.12900438
C      1.54084210     0.09546184    -0.16129866
N      0.80772985    -0.56476275     0.95165467
C      0.04523624     0.03634057    -0.15450828
C     -0.41117069    -0.81197815    -1.33040482
C      0.91975959    -1.28277346    -1.91987290
C      1.98432177    -0.74491148    -1.30171666
H     -0.54570607     1.82940123     1.05253504
H     -0.47277004     2.10858123    -0.70800608
H      1.93269196     2.20420343    -0.69454655
H      2.01316515     1.90963019     1.06327895
H      0.86398688    -1.56981945     0.79786372
H     -1.06106629    -1.65183722    -1.05209098
H     -0.97837033    -0.21520965    -2.05664882
H      0.97060981    -2.01893884    -2.71632201
H      3.01883527    -0.92783254    -1.57054203
      16
Molecule      16998 -1628.90351237   C1CC23OC12CC=C3
C     -0.03818064     1.57255438     0.14525778
C      1.53739120     1.62275150     0.15428211
C      1.52954189     0.12316556    -0.19890814
O      0.80666325    -0.56454082     0.84309816
C      0.05745200     0.06984225    -0.19126071
C     -0.40968203    -0.82956390    -1.32023579
C      0.92386249    -1.30350701    -1.90280682
C      1.99174605    -0.74724094    -1.31018338
H     -0.55272253     1.81275558     1.07842298
H     -0.46453716     2.16519172    -0.66758883
H      1.93827664     2.24931801    -0.64519820
H      2.02307604     1.88086745     1.09766638
H     -1.02852959    -1.66796803    -0.98009374
H     -1.00101028    -0.27660482    -2.06063663
H      0.97213332    -2.06144122    -2.67838920
H      3.02623133    -0.93886181    -1.56714426
      20
Molecule      16999 -1952.10477442   C1C23CCC12CCC3
C      0.09011355     1.34203272    -0.15257717
C      1.41015931     0.63105777    -0.02595121
C      1.67661227     0.24187736     1.44124136
C      0.33172351    -0.56641424     1.44962039
C      0.09966493    -0.15656024    -0.01778630
C      0.04203291    -1.01545668    -1.26369023
C      1.11040699    -0.37689202    -2.20595763
C      2.18422270     0.27201760    -1.27703778
H     -0.26808150     1.94661894     0.67661597
H     -0.15927642     1.74688334    -1.12729852
H      2.55033735    -0.40486203     1.55565051
H      1.76596554     1.06816240     2.15451337
H      0.49387492    -1.64081664     1.56846206
H     -0.43330533    -0.25362207     2.16821603
H      0.33181767    -2.04161299    -1.00543737
H     -0.93970252    -1.07286412    -1.74742438
H      1.54544972    -1.10787411    -2.89349694
H      0.64414234     0.39244093    -2.83009340
H      2.69115343     1.10931164    -1.77004763
H      2.95673039    -0.46401814    -1.02179320
      18
Molecule      17000 -1761.82005806   C1C23CCC12COC3
C      0.05047576     1.41026599    -0.01349583
C      1.37520133     0.70200959    -0.02879906
C      1.74254243     0.13598629     1.35695640
C      0.40269429    -0.67289532     1.36542250
C      0.06007121    -0.09193766    -0.02047203
C      0.00047915    -0.78905288    -1.35782175
O      0.93806966    -0.08275725    -2.18685670
C      2.00741258     0.42252914    -1.37052317
H     -0.26233834     1.93784243     0.88301698
H     -0.24045284     1.88234764    -0.94574770
H      2.62247772    -0.51124883     1.32831251
H      1.88370422     0.87470878     2.15174612
H      0.56539211    -1.75315814     1.34120994
H     -0.30935075    -0.44937696     2.16564856
H      0.28514900    -1.84804047    -1.24270547
H     -0.96024400    -0.74548573    -1.88124572
H      2.41148238     1.28999713    -1.90258361
H      2.81295101    -0.32201491    -1.25868910
      18
Molecule      17001 -1758.56516644   C1C23CCC12OCC3
C      0.00371210     1.28140462    -0.14502951
C      1.39412647     0.67863651    -0.03654154
C      1.71846471     0.31557976     1.43068061
C      0.46984853    -0.63720833     1.46128754
C      0.16564898    -0.19879415     0.02574119
O      0.07985855    -1.05556110    -1.06854337
C      1.02115339    -0.57949957    -2.04766941
C      2.11461699     0.25080240    -1.29573806
H     -0.37524061     1.89338178     0.66928238
H     -0.30293937     1.61416119    -1.13029814
H      2.66240044    -0.22308645     1.53990264
H      1.71431863     1.15210838     2.13638740
H      0.75647674    -1.68944364     1.50656559
H     -0.30449496    -0.44643133     2.21027773
H      1.42260241    -1.44832259    -2.57730050
H      0.50211933     0.05124256    -2.78204144
H      2.49151525     1.05995623    -1.92946970
H      2.96583241    -0.38554956    -1.03099877
      16
Molecule      17002 -1566.43933730   C1C23CCC12OCO3
C      0.00916903     1.47923789    -0.00118534
C      1.32616962     0.74568773    -0.03811137
C      1.75535897     0.11827536     1.30147646
C      0.40658368    -0.69360273     1.30997260
C      0.04065191    -0.02811939    -0.03001823
O     -0.05954372    -0.66298499    -1.27368772
C      1.26679285    -0.62896733    -1.81063248
O      1.92257521     0.53013737    -1.28616899
H     -0.30194481     2.00548610     0.89791991
H     -0.27528862     1.94201351    -0.93771489
H      2.62957599    -0.52631258     1.19260814
H      1.93202008     0.81662797     2.12451162
H      0.56600779    -1.76844946     1.20562163
H     -0.28560025    -0.51822331     2.13847489
H      1.81681143    -1.53969309    -1.52222626
H      1.20925293    -0.54476247    -2.89892888
      18
Molecule      17003 -1758.17297303   C1C23COC12CCC3
C      0.07590755     1.41467197    -0.16740027
C      1.41621184     0.70923374    -0.03621680
C      1.56667490     0.19126338     1.39830348
O      0.26276060    -0.46358377     1.35959138
C      0.12451549    -0.07043192    -0.01707222
C      0.07769776    -1.02749624    -1.18105872
C      1.12648744    -0.41887269    -2.16396416
C      2.19166666     0.29997204    -1.27245936
H     -0.29190185     2.00453837     0.66606476
H     -0.16604634     1.81300581    -1.14689861
H      2.37017792    -0.54684123     1.51079219
H      1.62890098     0.92791155     2.20828106
H      0.40544909    -2.00995614    -0.82432011
H     -0.90386374    -1.15244385    -1.64885198
H      1.57048917    -1.17597892    -2.81612355
H      0.63886072     0.30857867    -2.82139880
H      2.67969719     1.12108544    -1.80792022
H      2.97832567    -0.40673304    -0.98254185
      16
Molecule      17004 -1562.71569611   C1C23CCOC12CO3
C      0.07268605     1.60625027    -0.27112147
C      1.29797058     0.78317202     0.00834603
C      1.90895099     0.63795515     1.38573157
C      0.91547881    -0.34763292     2.08553918
O     -0.34497394    -0.24312114     1.38129461
C     -0.05402118     0.14044818     0.08043532
C      0.46604744    -0.76876151    -1.03817958
O      1.71000364    -0.00730607    -1.12210967
H     -0.23470458     2.28407084     0.51707125
H     -0.12029971     1.94247279    -1.28549516
H      2.91772246     0.22351585     1.32951861
H      1.96181377     1.59365441     1.91400394
H      1.28950268    -1.37879951     2.02313817
H      0.72640903    -0.11385310     3.13685502
H      0.65119865    -1.79404059    -0.69870999
H     -0.07660308    -0.78159694    -1.98997118
      16
Molecule      17005 -1566.50083323   C1C23COC12COC3
C      0.04328374     1.45985372    -0.00752858
C      1.39130162     0.76290338    -0.04199563
C      1.64940344     0.06135296     1.29808833
O      0.34780115    -0.59495580     1.27898238
C      0.09754529    -0.02957786    -0.01424022
C      0.04566443    -0.82259179    -1.29620183
O      0.95136256    -0.12951624    -2.16617082
C      2.01415874     0.44592671    -1.37949694
H     -0.26778841     1.96685821     0.89959218
H     -0.25782774     1.93012848    -0.93741749
H      2.45913024    -0.67603673     1.25115537
H      1.77404698     0.69318554     2.18444423
H      0.37044928    -1.85365078    -1.08878366
H     -0.91985119    -0.84779539    -1.80899280
H      2.38264584     1.30319131    -1.95022802
H      2.84252930    -0.26790558    -1.24733667
      19
Molecule      17006 -1829.98013658   C1CC23CCCC12N3
C     -0.04272450     1.55934078    -0.31134065
C      1.52740914     1.58554007    -0.32617370
C      1.52008957     0.13939827     0.20918646
C      2.04711882    -0.49661764     1.47436740
C      0.81204043    -1.29644452     2.00019189
C     -0.45872733    -0.53851403     1.49789307
C      0.02292397     0.11438376     0.22325642
N      0.77810392    -0.76584175    -0.66943889
H     -0.45902775     2.26458885     0.41221300
H     -0.56331398     1.69834025    -1.26507033
H      2.02498138     1.74150970    -1.28952004
H      1.93353275     2.30452283     0.38960352
H      2.91987736    -1.14294792     1.33698287
H      2.32964509     0.29330561     2.18097605
H      0.82470825    -2.29820633     1.56602186
H      0.82412029    -1.40831132     3.08805941
H     -1.31183234    -1.21368482     1.37671461
H     -0.75416943     0.24174507     2.20993527
H      0.76358222    -0.43835985    -1.63208592
      18
Molecule      17007 -1767.50592136   C1CC23CCCC12O3
C     -0.04567139     1.54769370    -0.34920918
C      1.53007001     1.57388265    -0.36407181
C      1.50456407     0.16847110     0.26938235
C      2.05069689    -0.51819949     1.49380483
C      0.81251692    -1.33051693     1.99724848
C     -0.46124664    -0.55986153     1.51762913
C      0.03848441     0.14413896     0.28327400
O      0.77710552    -0.69132858    -0.61881697
H     -0.46762541     2.29762535     0.32413561
H     -0.55569356     1.59987219    -1.31366215
H      2.01978340     1.64269030    -1.33795780
H      1.93950435     2.33762525     0.30143609
H      2.91702198    -1.16237356     1.31360266
H      2.35193737     0.24052769     2.22639595
H      0.82463369    -2.32194427     1.54040929
H      0.82508096    -1.46782835     3.08157216
H     -1.30898899    -1.23247287     1.35368932
H     -0.77354346     0.18869736     2.25602938
      17
Molecule      17008 -1636.68964986   C1CC23COCC12N3
C     -0.03917108     1.56259936    -0.13459006
C      1.52669898     1.59174998    -0.14932680
C      1.52513150     0.07103052     0.11771233
C      1.98127714    -0.74481249     1.29992518
O      0.81805827    -1.47289387     1.71963168
C     -0.37914089    -0.78876075     1.32212693
C      0.02401300     0.04308403     0.13183394
N      0.77888121    -0.68368510    -0.88314354
H     -0.45683831     2.12399920     0.70422326
H     -0.56314343     1.86271611    -1.04731186
H      2.02187535     1.91083836    -1.07164001
H      1.93889013     2.16859931     0.68167647
H      2.75416544    -1.48875731     1.08543789
H      2.34676753    -0.07369543     2.09400091
H     -1.12770008    -1.56103215     1.12194885
H     -0.75436061    -0.13143580     2.12317075
H      0.76162952    -0.21265037    -1.78459343
      16
Molecule      17009 -1572.86252422   C1CC23COCC12O3
C     -0.04278038     1.57989375    -0.16902963
C      1.52906093     1.60898299    -0.18383672
C      1.50884318     0.10865617     0.17673759
C      1.98184813    -0.75498185     1.31371069
O      0.81809061    -1.49646605     1.70761530
C     -0.37951387    -0.79868045     1.33595736
C      0.03971830     0.08146815     0.19057764
O      0.77740656    -0.59051122    -0.83128475
H     -0.46532054     2.18860008     0.63319168
H     -0.55750848     1.80396085    -1.10517413
H      2.01742517     1.85161280    -1.12943104
H      1.94382480     2.23318553     0.61049618
H      2.75283319    -1.48804476     1.05848074
H      2.35718138    -0.11760422     2.13031293
H     -1.12752165    -1.55985344     1.09503933
H     -0.76272350    -0.17533900     2.15970525
      14
Molecule      17010 -1482.56014658   C#CC1C2CC1C2=O
C     -0.06114810    -1.22714152    -0.08195694
C     -0.01210807    -0.02748311    -0.01275177
C      0.00607821     1.41985562     0.03062319
C      0.05675611     2.12724742     1.44565709
C      1.55242784     1.66117308     1.52391133
C      1.40915434     2.15235973     0.04114652
C      0.63114197     3.32195512     0.66650228
O      0.54875800     4.50763517     0.60837541
H     -0.10218747    -2.28677237    -0.14119753
H     -0.72551306     1.83680779    -0.66637022
H     -0.70373498     2.08948233     2.22162037
H      2.21913242     2.22667067     2.17598986
H      1.68246964     0.58432050     1.62987690
H      2.15624805     2.14258899    -0.74856705
      13
Molecule      17011 -1399.33042815   N#CC1C2CC1C2=O
N     -0.05424403    -1.17103611    -0.07415817
C     -0.02133602    -0.01641023    -0.02158611
C     -0.00678400     1.43678228     0.01865044
C      0.04858399     2.12010361     1.44020559
C      1.54192638     1.64186438     1.51294448
C      1.40329379     2.14551080     0.03267604
C      0.63619212     3.31964200     0.67148586
O      0.57007183     4.50479671     0.62924109
H     -0.74207593     1.83816869    -0.68180360
H     -0.71510556     2.07721042     2.21172265
H      2.21175875     2.19889543     2.16769546
H      1.66894894     0.56376823     1.61573859
H      2.14556940     2.13086319    -0.76049007
      13
Molecule      17012 -1352.16054137   C#CC1C2NC1C2=O
C     -0.04210186    -1.23647678    -0.06258123
C      0.00248471    -0.03740254     0.00126474
C     -0.01138463     1.40984323     0.01385708
C      0.05651454     2.13145390     1.40249135
N      1.50976811     1.67071140     1.46738958
C      1.36584074     2.15596057     0.02785527
C      0.61789991     3.36216735     0.64804997
O      0.64483121     4.55096969     0.69489590
H     -0.06516316    -2.29742164    -0.10346068
H     -0.74923567     1.81714410    -0.68167651
H     -0.62280638     2.03298445     2.24599117
H      2.07901728     2.31725002     2.02111962
H      2.17680650     2.08538534    -0.69326799
      12
Molecule      17013 -1268.94462816   N#CC1C2NC1C2=O
N     -0.03619825    -1.18163031    -0.05563307
C     -0.00013147    -0.02811802    -0.00079582
C     -0.02488700     1.42658616     0.00150651
C      0.04736211     2.12524686     1.39631436
N      1.49313722     1.64477759     1.45086543
C      1.35915294     2.14975361     0.01868497
C      0.62221313     3.36095001     0.65209324
O      0.66449963     4.54631858     0.71344595
H     -0.76777972     1.81098505    -0.69904484
H     -0.63576595     2.01861080     2.23512430
H      2.07626458     2.26669131     2.01718794
H      2.16518040     2.07093854    -0.70639804
      12
Molecule      17014 -1282.31873747   C#CC1C2OC1C2=O
C     -0.02195778    -1.22658654    -0.04275790
C     -0.00710190    -0.02583834    -0.00737653
C     -0.03390720     1.41982537    -0.00706729
C      0.06598593     2.13387778     1.38012789
O      1.49587780     1.74488734     1.44518251
C      1.34383799     2.15786226     0.02868271
C      0.60854807     3.38760042     0.63532622
O      0.60427820     4.57082667     0.65228667
H     -0.02353997    -2.28843149    -0.06313084
H     -0.77613518     1.82737349    -0.70164398
H     -0.54132771     1.99784313     2.27130512
H      2.20181742     2.04933002    -0.62981900
      11
Molecule      17015 -1198.19105300   N#CC1C2OC1C2=O
N     -0.01352335    -1.17522816    -0.03415508
C     -0.00680567    -0.02035256    -0.00686748
C     -0.04420298     1.43206177    -0.01654123
C      0.06043916     2.12606279     1.37713210
O      1.48399686     1.71848638     1.43353134
C      1.34066084     2.15004002     0.02320053
C      0.61405828     3.38377172     0.64044271
O      0.61760845     4.56459881     0.66471286
H     -0.79142809     1.81618776    -0.71628733
H     -0.55116207     1.98145988     2.26367201
H      2.19392656     2.03287151    -0.63946709
      14
Molecule      17016 -1455.69521119   O=CC1C2CC1C2=O
O     -0.67809546     0.81548588     0.57491060
C      0.10162398     1.07108429    -0.30781264
C      1.29430039     1.98501175    -0.19793978
C      1.09273275     3.51266051    -0.59020230
C      0.36450555     3.67992498     0.78506036
C      1.58374068     2.74969424     1.13836017
C      2.37851215     3.71032512     0.23787101
O      3.40996818     4.30182519     0.19941638
H     -0.00581879     0.60954471    -1.31611632
H      2.14948635     1.50802359    -0.68996332
H      0.81344379     3.91284563    -1.56206723
H      0.36596597     4.68067906     1.21908733
H     -0.60743724     3.20006206     0.86795963
H      1.83750612     2.31434181     2.10100539
      13
Molecule      17017 -1327.61425347   O=CC1C2NC1C2=O
O     -0.02098879    -0.05137691    -0.19315420
C     -0.00986804     1.12896708     0.05687437
C      1.26633754     1.93296414     0.04335263
C      1.21916269     3.34709990    -0.62722135
N      0.38097834     3.79165192     0.56821408
C      1.48534663     2.95542915     1.20880116
C      2.44929747     3.70283986     0.24940607
O      3.44587227     4.34891620     0.24274846
H     -0.93175177     1.68314286     0.30860299
H      2.11276442     1.29564179    -0.21530935
H      0.95183886     3.60025815    -1.65104068
H      0.51199049     4.78772347     0.76170646
H      1.52158616     2.76190968     2.27884496
      13
Molecule      17018 -1334.04999058   O=CN1C2CC1C2=O
O      0.09139518     0.05996437    -0.51174295
C      0.05448941     1.21577238    -0.15965618
N      1.08760092     1.87953548     0.46600745
C      2.54774671     1.61219189     0.19194282
C      2.44895141     2.61206883    -1.01316276
C      1.58882591     3.26675989     0.11853993
C      2.77621500     2.88719781     1.05377143
O      3.48414485     3.33766350     1.88745872
H     -0.85574450     1.84467875    -0.21724320
H      2.97222259     0.61444890     0.23357783
H      3.35846054     3.12720830    -1.33193460
H      1.86553827     2.22539790    -1.84924416
H      0.93822574     4.13716267     0.08928994
      18
Molecule      17019 -1783.37500832   CC1C2CC1C2C#C
C     -0.10447395     1.63353563     0.01278261
C      0.03548432     0.11948932     0.01951617
C      1.17883554    -0.61039677    -0.76213471
C      2.17045255    -0.16208286     0.34908885
C      0.88934256    -0.62885360     1.09741067
C      0.89548268    -1.86967441     0.13365368
C     -0.30495112    -2.65703726    -0.06102748
C     -1.27656241    -3.34911326    -0.21928856
H      0.83711590     2.16709206     0.16419891
H     -0.52447464     1.97051135    -0.94150325
H     -0.79495838     1.95326770     0.80121279
H     -0.94518703    -0.33832503    -0.13769215
H      1.34629253    -0.62069095    -1.84049727
H      3.06325794    -0.77947630     0.48194909
H      2.42275127     0.89622705     0.39887638
H      0.72112047    -0.66054218     2.17523814
H      1.76418770    -2.52299922     0.26240695
H     -2.13799239    -3.95368103    -0.35987600
      17
Molecule      17020 -1701.65194013   CC1C2CC1C2C#N
C     -0.11987925     1.61563339     0.00943224
C      0.03258357     0.10347159     0.01965977
C      1.18223878    -0.61764657    -0.76265027
C      2.17136201    -0.15856773     0.34774751
C      0.89451951    -0.63407587     1.09985705
C      0.91822650    -1.87281576     0.13904244
C     -0.29266737    -2.65501089    -0.05491674
N     -1.23922732    -3.30212978    -0.20685231
H      0.81682547     2.15763352     0.15919397
H     -0.54346774     1.94467311    -0.94552717
H     -0.81317574     1.92925997     0.79722506
H     -0.94679118    -0.35936827    -0.13571918
H      1.34833234    -0.63680182    -1.84020993
H      3.07025470    -0.76611742     0.48125059
H      2.41150829     0.90209836     0.39419953
H      0.72778727    -0.67223985     2.17681203
H      1.77458625    -2.54001527     0.26544679
      17
Molecule      17021 -1648.31238025   CC1C2CN1C2C#C
C     -0.06776147     1.66497831     0.05108720
C      0.02593028     0.15546466    -0.04442342
C      0.80323734    -0.59733947    -1.15676051
C      2.07479408    -0.16336154    -0.40445378
N      1.14676991    -0.56964630     0.75784033
C      0.81549153    -1.78918507    -0.15665279
C     -0.38016384    -2.55112955     0.13618600
C     -1.34571233    -3.23269067     0.35951947
H      0.83535618     2.19576152    -0.25687546
H     -0.89108406     2.01791049    -0.57933529
H     -0.29379018     1.95439054     1.08267762
H     -0.94756947    -0.27910780     0.19689538
H      0.60985156    -0.63432224    -2.23475969
H      2.96173218    -0.79717909    -0.49040832
H      2.35493916     0.88836888    -0.40051793
H      1.67681874    -2.45895682    -0.23834427
H     -2.20242490    -3.82620538     0.56384415
      16
Molecule      17022 -1565.12721500   CC1C2CN1C2C#N
C     -0.08525667     1.64710668     0.05387766
C      0.02549796     0.13927480    -0.03216552
C      0.79829949    -0.61250333    -1.15012059
C      2.07607817    -0.15590134    -0.41885452
N      1.16818572    -0.56766765     0.76089606
C      0.84981163    -1.78893710    -0.13813762
C     -0.35024599    -2.55085009     0.18104381
N     -1.28562838    -3.19051149     0.41014826
H      0.80644782     2.18690647    -0.27033362
H     -0.92189065     1.98317077    -0.56752751
H     -0.30157802     1.93950441     1.08636289
H     -0.94082170    -0.30260072     0.22729387
H      0.59059348    -0.66889463    -2.22340160
H      2.97044294    -0.77714730    -0.51235852
H      2.33861637     0.89957569    -0.42530922
H      1.70005289    -2.47027590    -0.22236044
      16
Molecule      17023 -1573.21957711   CC1C2NC1C2C#N
C     -0.05745977     1.61460834     0.01233408
C      0.00980415     0.09991180     0.01371188
C      1.23328664    -0.62784254    -0.62333463
N      2.06007407    -0.11505634     0.53808921
C      0.77855028    -0.64641178     1.14701838
C      0.87377834    -1.90349424     0.21461691
C     -0.30665347    -2.69545319    -0.09689893
N     -1.24189264    -3.32964570    -0.34378110
H      0.90877614     2.05312060     0.26495617
H     -0.36381761     1.98129274    -0.97317111
H     -0.80239467     1.96336762     0.73550416
H     -0.95252187    -0.35113644    -0.23820486
H      1.59254015    -0.60041048    -1.65268865
H      2.83147720    -0.76177408     0.72944899
H      0.59717677    -0.64105397     2.22240691
H      1.72547199    -2.55557270     0.42654489
      16
Molecule      17024 -1590.39451128   CC1C2OC1C2C#C
C     -0.00885017     1.64269667     0.02739228
C     -0.01366642     0.12697947     0.00785178
C      1.20068680    -0.62356752    -0.60955137
O      2.03286455    -0.19722227     0.53521493
C      0.75150258    -0.64445252     1.12076508
C      0.83305920    -1.90844475     0.20309321
C     -0.33328571    -2.70379992    -0.10929151
C     -1.29273901    -3.38221883    -0.36650733
H      0.98114784     2.02161755     0.28902556
H     -0.28951855     2.04351530    -0.95248669
H     -0.73308627     2.02290417     0.75575768
H     -0.98918703    -0.29277190    -0.25045676
H      1.63785608    -0.55775325    -1.60652459
H      0.64821235    -0.60376686     2.20569822
H      1.71339160    -2.51522116     0.42430187
H     -2.14093678    -3.97946424    -0.59372995
      15
Molecule      17025 -1507.39697136   CC1C2OC1C2C#N
C     -0.02903168     1.62474262     0.02167202
C     -0.01896957     0.10943329     0.00722770
C      1.20306573    -0.62964257    -0.61040907
O      2.03146955    -0.19481336     0.53257598
C      0.75604791    -0.64913819     1.12302336
C      0.85595131    -1.91305905     0.21010700
C     -0.31931621    -2.70605460    -0.10189035
N     -1.25386908    -3.34024582    -0.35002592
H      0.95662392     2.01636540     0.28030357
H     -0.31612630     2.01692211    -0.95936638
H     -0.75690183     1.99770690     0.74952234
H     -0.99282227    -0.31704616    -0.24870606
H      1.63878817    -0.57161893    -1.60756423
H      0.65495308    -0.61452761     2.20751453
H      1.72638933    -2.53232174     0.42761123
      17
Molecule      17026 -1648.38579886   C#CC1C2CC1N2C
C     -0.62726737    -1.20524700     0.20058705
C     -0.36334823    -0.03165771     0.20936011
C     -0.07231122     1.38376062     0.18461807
C     -0.03908810     2.21805387     1.50972888
C      1.27254573     1.48064881     1.90057635
C      1.38721378     1.90555054     0.40953893
N      0.73491982     3.24629983     0.70206443
C      1.50604533     4.25903685     1.41397838
H     -0.85817905    -2.24162610     0.19565353
H     -0.58313891     1.90686218    -0.62621047
H     -0.89116824     2.49361362     2.13343616
H      1.93076288     1.97492629     2.61348289
H      1.19998713     0.41220324     2.11001301
H      2.23149637     1.80945749    -0.27525389
H      2.19314703     4.72964112     0.70294107
H      0.81492341     5.03264097     1.76474314
H      2.09663469     3.91848029     2.27776371
      16
Molecule      17027 -1566.06910671   N#CC1C2CC1N2C
N     -0.63802427    -1.13679238     0.18184505
C     -0.38789950    -0.00783651     0.18200275
C     -0.08980123     1.41142836     0.16061852
C     -0.05011911     2.21759680     1.49995165
C      1.25123919     1.45610646     1.88168842
C      1.37631761     1.90138118     0.39671057
N      0.73843765     3.24527134     0.70584170
C      1.52025994     4.24101542     1.43108888
H     -0.60245604     1.92903735    -0.65058029
H     -0.90410756     2.49103178     2.12047551
H      1.91334039     1.93510144     2.60043032
H      1.16940251     0.38612868     2.08258873
H      2.21542017     1.79952557    -0.29223861
H      2.21323652     4.71035632     0.72559582
H      0.83632410     5.01748772     1.78821159
H      2.10414919     3.88230568     2.29138327
      16
Molecule      17028 -1598.91357983   OC1C2CC1C2C#C
O     -0.06200437     1.51661551     0.00605312
C      0.01254964     0.11502154     0.02795090
C     -0.03019329    -0.63811333     1.40069235
C     -1.50410630    -0.15487103     1.53054695
C     -1.35290208    -0.61334958     0.04843659
C     -0.58939578    -1.86772618     0.60452666
C      0.27894238    -2.64606485    -0.25654920
C      0.98415285    -3.32712607    -0.95420808
H      0.83166891     1.86537413     0.07444108
H      0.74282240    -0.26333317    -0.69463308
H      0.73790115    -0.67234188     2.17472307
H     -2.16084308    -0.75804885     2.16280439
H     -1.64690388     0.91205204     1.68766636
H     -2.11057960    -0.61647331    -0.73544797
H     -1.22211433    -2.52318241     1.20934117
H      1.60748076    -3.92314683    -1.57362955
      15
Molecule      17029 -1517.01292646   OC1C2CC1C2C#N
O     -0.04498312     1.49264077    -0.01802096
C      0.02023773     0.09522054     0.01540335
C     -0.02790756    -0.64363187     1.39852409
C     -1.49844743    -0.14549508     1.52271346
C     -1.35320298    -0.62116921     0.04428192
C     -0.60558613    -1.87164255     0.62018193
C      0.26772885    -2.65261172    -0.24335872
N      0.95487906    -3.29335836    -0.91794545
H      0.85193615     1.83943575     0.00065014
H      0.74795336    -0.29539566    -0.70443950
H      0.73891997    -0.68413821     2.17229759
H     -2.16105939    -0.73357223     2.16218769
H     -1.62896723     0.92448038     1.66623624
H     -2.11103371    -0.63310413    -0.73835622
H     -1.23119342    -2.53628532     1.21936390
      15
Molecule      17030 -1473.01635506   OC1C2NC1C2C#C
O      0.08245897     1.50028606    -0.03559358
C      0.06641596     0.11705967    -0.03253390
C      0.01456527    -0.63500370     1.33597709
N     -1.39144822    -0.07182007     1.46581092
C     -1.30730013    -0.62251414     0.05139697
C     -0.55451040    -1.88511126     0.58694764
C      0.27860081    -2.69493211    -0.27818468
C      0.96398685    -3.38033533    -0.99046583
H     -0.56665237     1.76199190     0.63490109
H      0.77847496    -0.25144375    -0.76884167
H      0.72448415    -0.61663376     2.16388675
H     -1.96702499    -0.68273351     2.05215534
H     -2.15492833    -0.58942536    -0.63430575
H     -1.18579000    -2.50620398     1.23050596
H      1.57006540    -3.98250685    -1.62137318
      14
Molecule      17031 -1389.82867977   OC1C2NC1C2C#N
O      0.11292719     1.46858301    -0.06093272
C      0.07553896     0.08991244    -0.04142678
C      0.01326894    -0.64594473     1.33812211
N     -1.38408977    -0.06344319     1.46035776
C     -1.31155715    -0.62820880     0.05229526
C     -0.57925791    -1.89241761     0.60588704
C      0.25248779    -2.71222090    -0.26239422
N      0.91077196    -3.36899435    -0.94970539
H     -0.52980673     1.75561189     0.60525515
H      0.78226715    -0.29659776    -0.77492211
H      0.72259265    -0.63737691     2.16564596
H     -1.97199949    -0.65061629     2.05799979
H     -2.15963713    -0.59879101    -0.63173996
H     -1.20648301    -2.52005907     1.24347829
      14
Molecule      17032 -1406.32527621   OC1C2OC1C2C#C
O      0.07352334     1.51112105    -0.02292866
C      0.08543642     0.12847719    -0.04960111
C      0.01501314    -0.63417788     1.30817722
O     -1.38068883    -0.14088201     1.44931160
C     -1.27817180    -0.62096481     0.04565444
C     -0.54862797    -1.88960123     0.57874217
C      0.28314335    -2.70156781    -0.28173933
C      0.96924134    -3.38809356    -0.99156703
H     -0.58109131     1.74920736     0.65007660
H      0.80649708    -0.21355922    -0.79175395
H      0.65777831    -0.58585829     2.18713663
H     -2.17171154    -0.55694865    -0.57526437
H     -1.19356474    -2.47876147     1.23317848
H      1.57587727    -3.99368364    -1.61877600
      13
Molecule      17033 -1322.62680821   OC1C2OC1C2C#N
O      0.09765695     1.48454229    -0.05036360
C      0.09200766     0.10533539    -0.06082529
C      0.01799842    -0.64149091     1.30777973
O     -1.37143213    -0.13490288     1.44739152
C     -1.28225841    -0.62661278     0.04849525
C     -0.56875287    -1.89546965     0.59779453
C      0.25959817    -2.71654417    -0.26720749
N      0.91781404    -3.37275093    -0.95459138
H     -0.54925425     1.74758523     0.62070493
H      0.80667346    -0.25247393    -0.80297084
H      0.66336217    -0.60013929     2.18424897
H     -2.17834252    -0.56762138    -0.56791042
H     -1.20727950    -2.49100669     1.25006037
      18
Molecule      17034 -1756.02877317   CC1C2CC1C2C=O
C     -0.22243431     1.52673167     0.18061611
C      0.01412645     0.02767067     0.07200467
C      1.14987019    -0.56028034    -0.82866567
C      2.17991898    -0.11140523     0.24767666
C      0.98943503    -0.72998075     1.04213538
C      1.02703726    -1.89224876     0.00960057
C     -0.13515317    -2.82016522    -0.19539128
O     -1.15859099    -2.83009888     0.44445891
H      0.68767975     2.11430209     0.32206205
H     -0.71723721     1.89732044    -0.72415138
H     -0.88827955     1.74079863     1.02374126
H     -0.94627445    -0.47649695    -0.04477383
H      1.24931008    -0.49089557    -1.91354673
H      3.12360366    -0.66295844     0.27618882
H      2.35501302     0.95838079     0.35506567
H      0.89458454    -0.83458080     2.12330315
H      1.95025450    -2.48601100    -0.00676534
H      0.02477118    -3.55998329    -1.01592333
      17
Molecule      17035 -1639.41931605   CC1C2CC1N2C=O
C      0.02082548     1.69916981     0.04821154
C     -0.03717309     0.18270392     0.04847422
C      0.96607963    -0.69727925    -0.77268123
C      2.07493434    -0.36956832     0.27577589
C      0.77141184    -0.68920973     1.06690955
N      0.52733612    -1.83496663     0.11210483
C      1.11312501    -3.07463757     0.15123664
O      1.57757885    -3.65649383    -0.80469913
H      1.03030674     2.10328343     0.15122361
H     -0.39887720     2.09033622    -0.88463635
H     -0.58299922     2.10028297     0.86917708
H     -1.06547479    -0.17230432    -0.05701747
H      1.05531456    -0.81949101    -1.85028188
H      2.87624468    -1.10536752     0.35641400
H      2.46116643     0.64965739     0.31316089
H      0.62456434    -0.79888570     2.14210411
H      1.02536516    -3.53598321     1.15711392
      17
Molecule      17036 -1620.35181333   CC1C2CN1C2C=O
C     -0.07091935     1.66117061     0.06724149
C      0.02940584     0.14991027    -0.00399644
C      0.76196770    -0.60904521    -1.14304743
C      2.06359923    -0.14489532    -0.46366694
N      1.20138145    -0.55430564     0.75092216
C      0.85569782    -1.77869660    -0.10916599
C     -0.33292369    -2.63498717     0.23170503
O     -1.13804898    -2.43762547     1.10628065
H      0.80523733     2.19592430    -0.30432425
H     -0.93498708     1.99265617    -0.51861154
H     -0.23952668     1.96648618     1.10500732
H     -0.92301710    -0.27916003     0.30586007
H      0.51769911    -0.67218773    -2.20975615
H      2.95557296    -0.76426484    -0.58991665
H      2.32373861     0.91191517    -0.48613139
H      1.71510575    -2.44542774    -0.25750853
H     -0.41067088    -3.53418345    -0.42513345
      16
Molecule      17037 -1562.66675037   CC1C2OC1C2C=O
C     -0.17536605     1.50340543     0.21495069
C     -0.04341035    -0.00080784     0.07413425
C      1.18488441    -0.57382673    -0.68472506
O      2.06129925    -0.14536096     0.41944799
C      0.87612969    -0.77377300     1.06571708
C      1.01555356    -1.94659357     0.06494198
C     -0.09891903    -2.90070762    -0.25660167
O     -1.20584524    -2.87902698     0.22407521
H      0.79132834     1.95901622     0.43727171
H     -0.56679943     1.94488483    -0.70787864
H     -0.87532393     1.75444477     1.01880614
H     -0.99597712    -0.49027935    -0.13359620
H      1.53382580    -0.40163985    -1.70389391
H      0.85656764    -0.80946811     2.15484740
H      1.97308753    -2.47048574     0.13287147
H      0.17901113    -3.67792127    -1.00551763
      17
Molecule      17038 -1621.03140608   O=CC1C2CC1N2C
O     -0.76484256     0.80897915    -0.01427255
C      0.20497321     1.05169027    -0.69076536
C      1.29482785     2.02589523    -0.35627175
C      1.18245553     3.53698440    -0.77831445
C      0.10811399     3.72738642     0.32652098
C      1.27461481     2.89167526     0.93134369
N      2.30565444     3.76294259     0.22058411
C      2.53906201     5.11653673     0.71500646
H      0.36610886     0.52041445    -1.65770278
H      2.27635694     1.61285924    -0.60692089
H      1.22046833     3.94257469    -1.79101981
H     -0.02595713     4.73788951     0.70877944
H     -0.85064005     3.22508582     0.20450036
H      1.41540407     2.55072441     1.95764888
H      3.18146330     5.04951058     1.59917322
H      3.09028372     5.67136692    -0.05142200
H      1.65206759     5.70734542     0.98692483
      16
Molecule      17039 -1570.80492067   OC1C2CC1C2C=O
O      0.02196698     1.36461546    -0.37513722
C     -0.01256246    -0.00482916    -0.10672780
C      0.08418623    -0.54619185     1.35788298
C     -1.39385019    -0.09373701     1.55652316
C     -1.36420264    -0.75972415     0.14415668
C     -0.52489034    -1.88981674     0.80282381
C      0.31671110    -2.83537525    -0.00797219
O      0.39625331    -2.85660279    -1.21154960
H     -0.57456054     1.83082789     0.21864981
H      0.65131461    -0.46465801    -0.83572130
H      0.91068146    -0.45150574     2.06336825
H     -1.96346081    -0.61291057     2.33137123
H     -1.59229612     0.98020018     1.61214385
H     -2.19420474    -0.89133897    -0.54939624
H     -1.04065665    -2.46052306     1.58432004
H      0.88178690    -3.57232866     0.61029046
      15
Molecule      17040 -1454.41760191   OC1C2CC1N2C=O
O     -0.18786338     1.55447035     0.04797634
C      0.01535044     0.17939772    -0.06033856
C      0.10798794    -0.70827930     1.23591096
C     -1.38825712    -0.35910542     1.50865150
C     -1.27060301    -0.68877524    -0.01145782
N     -0.34219917    -1.82410381     0.33831848
C     -0.69736174    -3.08219780     0.75219972
O     -0.18279145    -3.68361810     1.66882390
H      0.66976082     1.98540038     0.11415042
H      0.72239497    -0.09975969    -0.84843403
H      0.92900559    -0.83791785     1.93788115
H     -1.93779377    -1.08024997     2.11488079
H     -1.61231662     0.67530623     1.76752166
H     -2.05050412    -0.78960728    -0.76589767
H     -1.45809791    -3.53295613     0.08185911
      15
Molecule      17041 -1445.25596366   OC1C2NC1C2C=O
O     -0.05727211     1.35633435    -0.33304413
C     -0.00723298    -0.01290784    -0.14395310
C      0.08281628    -0.55942705     1.31725908
N     -1.32781764    -0.02557404     1.48746861
C     -1.33622190    -0.78259732     0.15934012
C     -0.50901754    -1.92358750     0.80300288
C      0.32059775    -2.88828728    -0.00170725
O      0.44308856    -2.87417950    -1.20173778
H     -0.66497571     1.68497325     0.34663239
H      0.65144514    -0.45125101    -0.88874475
H      0.85329365    -0.40572288     2.07434882
H     -1.82666385    -0.55884812     2.20477014
H     -2.23626080    -0.86459496    -0.45004180
H     -1.02563952    -2.46262396     1.60614846
H      0.84016297    -3.65925139     0.61362061
      14
Molecule      17042 -1378.60943798   OC1C2OC1C2C=O
O     -0.04552608     1.32654788    -0.35179340
C      0.00072179    -0.04386076    -0.17497582
C      0.10108566    -0.58194332     1.28467263
O     -1.27467375    -0.07685560     1.51133892
C     -1.32422081    -0.78241245     0.19094059
C     -0.52971198    -1.94116067     0.83119201
C      0.24937209    -2.94323451     0.02424802
O      0.38770406    -2.91976875    -1.17397440
H     -0.62763028     1.65771085     0.34782556
H      0.63172630    -0.48767443    -0.94221568
H      0.83773701    -0.40047364     2.06773324
H     -2.28351042    -0.81193316    -0.32443187
H     -1.05310455    -2.41662523     1.66433388
H      0.71179632    -3.75186469     0.63445193
      18
Molecule      17043 -1764.19580891   CCC1C2CC1C2=O
C     -0.02706360     1.55306324     0.04742626
C      0.02314517     0.02795072     0.20082202
C     -1.35815846    -0.60721356     0.07235748
C     -2.05809865    -0.76082383    -1.33685903
C     -1.10212338    -1.97523814    -1.60043346
C     -1.52070708    -2.16673744    -0.10088804
C     -2.92360752    -1.80389077    -0.61293942
O     -4.06031946    -2.14588664    -0.50875733
H      0.96123525     1.99666695     0.20105389
H     -0.37122554     1.84024028    -0.95161712
H     -0.71114630     2.00282793     0.77529536
H      0.73307142    -0.38678229    -0.52044549
H      0.41800468    -0.22481038     1.19317861
H     -2.01548477    -0.18109393     0.83863517
H     -2.35418873     0.02302100    -2.03077486
H     -1.44315241    -2.72996421    -2.31144148
H     -0.05647651    -1.72423437    -1.76890272
H     -1.21256867    -2.95127489     0.58731590
      17
Molecule      17044 -1636.86346999   CCC1C2NC1C2=O
C     -0.14458520     1.53479366     0.05209445
C      0.14235615     0.03541154    -0.08690814
C      0.81040418    -0.54430725     1.15356837
C     -0.06177702    -0.84996839     2.41683698
N     -0.63498240    -2.02815250     1.62906752
C      0.86347531    -2.09561638     1.32809127
C      1.04767970    -1.83945706     2.84122193
O      1.58123318    -2.28773047     3.80776322
H      0.77168647     2.10246849     0.24977517
H     -0.59157246     1.93420653    -0.86318246
H     -0.84060749     1.73183208     0.87442439
H     -0.78137612    -0.51002948    -0.29341036
H      0.80901341    -0.12984777    -0.94296314
H      1.75300927    -0.03487837     1.37698049
H     -0.69513985    -0.18257984     2.99826448
H     -0.91784136    -2.78600448     2.25679591
H      1.28473856    -2.84722780     0.66270398
      16
Molecule      17045 -1567.69874880   CCC1C2OC1C2=O
C      0.01638209     1.53446714    -0.12131440
C     -0.00231086     0.02914467     0.16607799
C     -1.40859979    -0.55460198     0.13398453
C     -2.04987308    -0.84797595    -1.25729729
O     -1.13259954    -2.01039105    -1.40324288
C     -1.55409295    -2.10056581     0.02206074
C     -2.97909376    -1.87109802    -0.54995547
O     -4.08080881    -2.30785591    -0.55075843
H      1.03471860     1.92996536    -0.06437832
H     -0.36893893     1.75385553    -1.12269428
H     -0.59638281     2.08760865     0.59906596
H      0.62081451    -0.50387986    -0.55725346
H      0.42730349    -0.15984026     1.15776654
H     -2.07533811    -0.07373272     0.85983773
H     -2.19125764    -0.20425907    -2.12279737
H     -1.12149633    -2.89424957     0.62776558
      17
Molecule      17046 -1634.97592150   CCN1C2CC1C2=O
C     -0.04328595     1.57283362     0.01351073
C      0.04020021     0.05267136    -0.09996138
N     -1.29871900    -0.54030367     0.03948365
C     -1.88064908    -0.72665597     1.43934522
C     -2.80598901    -1.78858747     0.79011199
C     -1.41077786    -2.05291766     0.16656502
C     -0.82557352    -1.85643302     1.59309153
O      0.07399303    -2.20471813     2.29068987
H      0.93661072     2.02375985    -0.16830180
H     -0.75436267     1.97640844    -0.71267862
H     -0.36885430     1.87795632     1.01346584
H      0.39786616    -0.22765024    -1.09771372
H      0.76902877    -0.34120810     0.62591886
H     -2.14282150     0.11363342     2.07904595
H     -3.22776346    -2.55805575     1.43779498
H     -3.52097637    -1.36455831     0.08417763
H     -1.13262097    -2.72235245    -0.64565639
      15
Molecule      17047 -1441.04725765   CNC1C2OC1C2=O
C      0.17197878     1.41263494     0.15998387
N     -0.25788223     0.07978907    -0.25153859
C      0.50731332    -0.47647540    -1.32286259
C      1.91155564    -1.15519316    -1.02607415
O      1.16231250    -2.25199614    -0.34581654
C      0.33141212    -1.99861203    -1.55972196
C      1.69551602    -1.99730006    -2.30025559
O      2.26335032    -2.47755539    -3.22383244
H      1.22249671     1.46995074     0.49149082
H      0.04684171     2.11081341    -0.67495066
H     -0.46384846     1.75786144     0.97957671
H     -0.23180710    -0.56262273     0.53420364
H      0.47051668     0.16783286    -2.20779940
H      2.80748564    -0.77912302    -0.53748008
H     -0.57708261    -2.58437568    -1.68168509
      16
Molecule      17048 -1573.17188639   COC1C2CC1C2=O
C      0.17531972     1.28515110     0.15824532
O     -0.30995286     0.02149240    -0.25096483
C      0.45148970    -0.55810071    -1.26409381
C      1.78763067    -1.31518679    -0.87041032
C      0.84563108    -2.38329057    -0.20406588
C      0.10784494    -2.04943232    -1.55470553
C      1.52229834    -2.11138274    -2.15039412
O      2.10498264    -2.57328114    -3.08210881
H      1.17291520     1.21174887     0.61415651
H      0.22921268     1.98781490    -0.68669301
H     -0.52700155     1.67400901     0.89848126
H      0.52277460     0.11274069    -2.13071411
H      2.71930929    -0.90385270    -0.48962709
H      1.24125452    -3.39259467    -0.08756689
H      0.32463656    -2.02995028     0.68251710
H     -0.83014721    -2.45197290    -1.92848732
      15
Molecule      17049 -1441.37419009   COC1C2NC1C2=O
C      0.18011217     1.28368503     0.17820776
O     -0.31600859     0.03398520    -0.25759398
C      0.44012795    -0.53419486    -1.26803666
C      1.76568517    -1.30026550    -0.90039051
N      0.86163939    -2.34499658    -0.24515253
C      0.12691142    -2.02431216    -1.54981999
C      1.53160150    -2.11159215    -2.19089411
O      2.12771053    -2.69316342    -3.04431803
H      1.16893212     1.18789317     0.64866822
H      0.25652654     2.00116245    -0.65325593
H     -0.52723265     1.66857731     0.91535133
H      0.51477141     0.12143167    -2.14660306
H      2.67763825    -0.94251288    -0.42778791
H      1.29041647    -3.27398306    -0.28931413
H     -0.82479075    -2.48214992    -1.80911366
      14
Molecule      17050 -1371.45269248   COC1C2OC1C2=O
C      0.16124515     1.30081261     0.16074340
O     -0.30773556     0.03347760    -0.25995594
C      0.43925477    -0.51720661    -1.28447394
C      1.75797162    -1.28940129    -0.92018522
O      0.91765074    -2.35116152    -0.30836956
C      0.15302588    -2.01536235    -1.53910765
C      1.54668847    -2.10692518    -2.21976573
O      2.13124069    -2.65030126    -3.09644059
H      1.16917084     1.23840048     0.59436753
H      0.18127329     2.01979471    -0.67198470
H     -0.53191387     1.65874928     0.92411143
H      0.49698281     0.13802065    -2.16785986
H      2.65192939    -0.97707547    -0.38579659
H     -0.79202326    -2.52531595    -1.70825415
      16
Molecule      17051 -1574.36917446   OCC1C2CC1C2=O
O     -0.12709124     1.43690668    -0.25356448
C      0.03444647     0.06529159     0.08249508
C     -1.34334291    -0.56638335     0.00443311
C     -2.03546398    -0.78614661    -1.39523590
C     -1.08707429    -2.01855447    -1.59568978
C     -1.50413445    -2.12896026    -0.08656931
C     -2.90789213    -1.78762272    -0.62248789
O     -4.04346849    -2.12664746    -0.50551593
H      0.71640854     1.88061130    -0.12438292
H      0.75979431    -0.42188058    -0.58232480
H      0.41024280    -0.05157233     1.11159522
H     -1.98597963    -0.08139464     0.74494433
H     -2.31712037    -0.02831737    -2.12141000
H     -1.43447837    -2.80803726    -2.26443393
H     -0.04101679    -1.78292044    -1.78225124
H     -1.20189675    -2.87808138     0.64237862
      15
Molecule      17052 -1447.42902895   OCC1C2NC1C2=O
O      0.05414214     1.41984760    -0.12445132
C      0.05178117     0.02707475     0.16014884
C     -1.35858654    -0.54659238     0.11184088
C     -2.00573824    -0.82865888    -1.28434567
N     -1.03577321    -2.00269207    -1.40147992
C     -1.53214532    -2.09651048     0.04337100
C     -2.93454271    -1.82801171    -0.55407878
O     -4.03891551    -2.27103924    -0.58333131
H     -0.09758630     1.52606159    -1.06863364
H      0.71802982    -0.52997347    -0.50632996
H      0.43798526    -0.06690678     1.18084190
H     -2.01195727    -0.03191651     0.82044275
H     -2.19186226    -0.14668375    -2.11261016
H     -1.43301278    -2.75121000    -1.97580102
H     -1.16979590    -2.85988030     0.72934677
      14
Molecule      17053 -1378.06287723   OCC1C2OC1C2=O
O     -0.08042243     1.39150187    -0.32035229
C      0.02308955     0.03636635     0.09534860
C     -1.38390072    -0.52681319     0.09464390
C     -2.01109718    -0.84301442    -1.29296726
O     -1.10836156    -2.02350086    -1.39960208
C     -1.54243205    -2.07045698     0.02278889
C     -2.96179847    -1.83624082    -0.57182833
O     -4.06625599    -2.26409976    -0.57496400
H      0.80648029     1.76039064    -0.36686957
H      0.65598593    -0.55173496    -0.58016938
H      0.44036661    -0.03951011     1.11194771
H     -2.03256681    -0.00134195     0.80249702
H     -2.12498416    -0.20895474    -2.16835321
H     -1.12793492    -2.85442727     0.65343061
      20
Molecule      17054 -1873.75331461   CC1C2CC1C2CO
C     -0.09863651     1.63000507     0.13227541
C      0.04172833     0.12721760    -0.07122464
C      1.17123227    -0.48827120    -0.96665645
C      2.17577230    -0.17214584     0.18183495
C      0.91318652    -0.76145571     0.87800620
C      0.93516173    -1.85266526    -0.24333395
C     -0.25310800    -2.74663555    -0.53954685
O     -0.30122714    -3.72408467     0.49571323
H      0.84521154     2.14133799     0.33449093
H     -0.54035443     2.09395925    -0.75706882
H     -0.77143105     1.83669581     0.97238880
H     -0.95133856    -0.28325632    -0.27005724
H      1.32543392    -0.33104822    -2.03686555
H      3.07780985    -0.78916116     0.21605967
H      2.41687464     0.87399144     0.36841225
H      0.76642152    -0.92886263     1.94608447
H      1.82836889    -2.48576329    -0.20302482
H     -1.19845061    -2.19038694    -0.59463112
H     -0.10027482    -3.22124117    -1.52328086
H     -1.02472262    -4.32747615     0.30300135
      18
Molecule      17055 -1681.38087425   CC1C2OC1C2CO
C     -0.14341590     1.55510714     0.76160279
C     -0.09711285     0.10910154     0.30357508
C      1.04585493    -0.34407184    -0.65234310
O      2.00911687    -0.17129003     0.46060959
C      0.84353667    -0.88716166     1.04031762
C      0.87493835    -1.82071004    -0.20156258
C     -0.28200548    -2.70849337    -0.61385458
O     -0.31044432    -3.79716286     0.30140342
H      0.86039090     1.91616173     0.99231504
H     -0.57686926     2.19538745    -0.01455415
H     -0.76727740     1.65876034     1.65611607
H     -1.09338530    -0.27186842     0.06431884
H      1.33474993     0.05262724    -1.62749311
H      0.89120773    -1.14725177     2.09800858
H      1.81751378    -2.36993393    -0.25575039
H     -1.23924276    -2.16865472    -0.61355276
H     -0.10847616    -3.05830078    -1.64461856
H     -0.99396306    -4.41095721     0.01695555
      22
Molecule      17056 -2063.45256464   CCC1C2CC1C2C
C      0.03756887     1.45811073    -0.22695635
C      0.20749018    -0.06629472    -0.25412808
C      0.79158519    -0.60319540     1.04850896
C     -0.06400915    -0.74943299     2.35419960
C     -0.72977334    -2.00181956     1.71284880
C      0.79036471    -2.12763220     1.39967347
C      1.02999453    -1.73055861     2.89616693
C      2.37767778    -1.25771097     3.42228933
H      0.99041620     1.95977473    -0.02358932
H     -0.33870148     1.83436475    -1.18338692
H     -0.66813078     1.76388290     0.55294086
H     -0.75341939    -0.53166912    -0.49412149
H      0.88680042    -0.33872431    -1.07326361
H      1.75657516    -0.11390871     1.21004995
H     -0.56230992     0.04626111     2.91276455
H     -1.14161581    -2.73839204     2.40878911
H     -1.40789964    -1.84222010     0.87495569
H      1.28367027    -2.93056564     0.84657537
H      0.61585969    -2.46914516     3.59300505
H      2.86893358    -0.51560783     2.78872858
H      2.25999919    -0.81386863     4.41735110
H      3.06250494    -2.10703933     3.52528491
      20
Molecule      17057 -1879.03506181   CCC1C2CC1C2O
C     -0.02725921     1.57961936     0.02490838
C      0.00608843     0.05704456     0.20708305
C     -1.37374790    -0.57332534     0.04987052
C     -2.05073499    -0.77849717    -1.35163583
C     -1.09958220    -1.98895269    -1.56964567
C     -1.57797356    -2.11949520    -0.09533003
C     -3.00394020    -1.80809610    -0.65946458
O     -4.06811593    -1.41738336     0.15746913
H      0.96137863     2.02049935     0.18504778
H     -0.35476461     1.85077233    -0.98436661
H     -0.71906733     2.04922050     0.73342501
H      0.72825018    -0.37553534    -0.49184369
H      0.37991614    -0.17956028     1.21219532
H     -2.02982161    -0.10255779     0.79563082
H     -2.32199271    -0.01107328    -2.07881256
H     -1.44565279    -2.76041066    -2.26359104
H     -0.04585582    -1.76975886    -1.73125443
H     -1.30217248    -2.89291011     0.62408070
H     -3.41023991    -2.57419749    -1.32467693
H     -3.77227839    -0.73360243     0.76655256
      20
Molecule      17058 -1871.61978242   CCC1C2OC1C2C
C      0.45668270     0.98797600     0.67281902
C      0.17222196    -0.51704515     0.74234256
C     -1.29155455    -0.84713198     0.49890521
C     -1.83362709    -0.88645156    -0.96129347
O     -1.04016984    -2.11656427    -1.19539806
C     -1.69332709    -2.30114780     0.12389976
C     -3.01742114    -1.79643828    -0.52106375
C     -4.22095694    -1.30870213     0.26872852
H      1.51104108     1.20062910     0.87419408
H      0.22110173     1.39123368    -0.31808918
H     -0.13999351     1.54322917     1.40566334
H      0.78038063    -1.05254241     0.00828425
H      0.45885180    -0.89512468     1.73266426
H     -1.93916429    -0.35044195     1.22751181
H     -1.80292548    -0.11929893    -1.73708230
H     -1.49068190    -3.23409632     0.65341372
H     -3.31550677    -2.45520156    -1.34106925
H     -3.96180228    -0.64028003     1.09320236
H     -4.91232142    -0.77105491    -0.38918063
H     -4.76835884    -2.15903051     0.68974092
      18
Molecule      17059 -1686.72537239   CCC1C2OC1C2O
C     -0.18278279     1.53483641     0.01398828
C      0.15203632     0.04220372    -0.09095212
C      0.81986256    -0.49584719     1.16306978
C     -0.05348004    -0.84287912     2.40369548
O     -0.59878203    -2.01502984     1.68595349
C      0.85670701    -2.03216487     1.40558668
C      1.07520304    -1.79642762     2.91526335
O      2.32595266    -1.31285174     3.31369854
H      0.71568057     2.13380193     0.20071421
H     -0.64188001     1.90262524    -0.90873108
H     -0.88463169     1.72801747     0.83265023
H     -0.75562262    -0.53649425    -0.28585068
H      0.82329130    -0.11989563    -0.94441489
H      1.75345615     0.02040754     1.40192212
H     -0.75974041    -0.22680121     2.96272934
H      1.23651935    -2.83173268     0.76817590
H      0.69618709    -2.61132901     3.54085640
H      2.29508332    -1.13433309     4.25852979
      19
Molecule      17060 -1743.74527531   CCN1C2CC1C2O
C     -0.00746554     1.57428599    -0.13334222
C      0.09406923     0.05511887     0.00570609
N     -1.25697345    -0.52099022     0.01817670
C     -2.04242786    -0.66410464     1.31142037
C     -2.95452116    -1.63107248     0.51072926
C     -1.48017770    -2.01046108     0.19516412
C     -1.22787634    -1.94362569     1.72469990
O      0.10344715    -1.88344439     2.16040682
H      0.98766227     2.02231733    -0.22109665
H     -0.59534410     1.84459546    -1.01514066
H     -0.49444151     2.01852901     0.74230005
H      0.59383839    -0.35755902    -0.88037649
H      0.70910217    -0.20611071     0.87134918
H     -2.33801524     0.19561984     1.91581977
H     -3.55602371    -2.34875457     1.07123212
H     -3.48534947    -1.16662429    -0.31727589
H     -1.10590798    -2.74252240    -0.52270249
H     -1.79514681    -2.67273904     2.32278223
H      0.10106229    -1.75006643     3.11341745
      20
Molecule      17061 -1873.91395704   COC1C2CC1C2C
C      0.24319505     1.08109365     0.70507153
O      0.01086823    -0.26159072     1.06612713
C     -1.24577068    -0.73145989     0.66154703
C     -1.43877963    -1.28367018    -0.79237698
C     -0.50549770    -2.45859748    -0.37024956
C     -1.47666904    -2.25054343     0.83358501
C     -2.62271140    -2.13444111    -0.22647011
C     -3.98843443    -1.53972066     0.09358775
H      1.21542752     1.36538862     1.11478563
H      0.26438539     1.21785043    -0.38647433
H     -0.52577988     1.75197915     1.11995748
H     -2.02641475    -0.05825150     1.03460032
H     -1.42231336    -0.72606281    -1.73075764
H     -0.62222943    -3.39109186    -0.92909163
H      0.53985649    -2.21165722    -0.19466775
H     -1.49675363    -2.80450056     1.77366173
H     -2.75606258    -3.06828156    -0.78313964
H     -3.94694372    -0.60045882     0.64979623
H     -4.54367014    -1.34885067    -0.83167461
H     -4.57971030    -2.24641522     0.68657159
      18
Molecule      17062 -1689.70729739   COC1C2CC1C2O
C      0.03810703     1.32157170    -0.20153243
O     -0.04173934     0.03819864     0.37697582
C     -1.29125317    -0.56693849     0.19960728
C     -1.58045414    -1.37428076    -1.11503735
C     -0.53995243    -2.41463419    -0.60774122
C     -1.38393659    -2.04622666     0.65226978
C     -2.62280434    -2.16961450    -0.26544398
O     -3.79497070    -1.54329801     0.19484702
H      1.01997918     1.73104942     0.04778987
H     -0.06420046     1.28789028    -1.29672343
H     -0.73854784     1.99373419     0.19535592
H     -2.09674863     0.09444860     0.53380220
H     -1.70398625    -0.99595535    -2.13125164
H     -0.64406999    -3.43623747    -0.98414462
H      0.49629909    -2.08575146    -0.59390955
H     -1.27567410    -2.43223140     1.66594191
H     -2.82340064    -3.18607447    -0.62726433
H     -4.43535446    -1.54302673    -0.52308168
      19
Molecule      17063 -1739.00130373   COC1C2CC1N2C
C     -0.26950708     1.46128907    -0.54926894
O     -0.05286024     0.17389824    -0.01020326
C     -1.21197208    -0.59297301     0.05527503
C     -1.69819333    -1.41919138    -1.18759844
C     -0.42258811    -2.29504617    -1.03020322
C     -1.03263026    -2.09187272     0.38847629
N     -2.44293807    -2.24474126    -0.15616750
C     -2.90257805    -3.57675351    -0.52990381
H      0.68133302     1.99677420    -0.50124079
H     -0.60116420     1.41677161    -1.59703281
H     -1.02265261     2.01864528     0.02796622
H     -2.02247329    -0.09437453     0.59989594
H     -2.18786845    -1.06943916    -2.09859678
H     -0.45229770    -3.30029467    -1.44847580
H      0.53540058    -1.81141129    -1.22292162
H     -0.73126118    -2.53396970     1.33983062
H     -3.18273546    -4.11328677     0.38282700
H     -3.80599820    -3.47129091    -1.13988840
H     -2.19264532    -4.20744685    -1.08595862
      17
Molecule      17064 -1558.28987182   COC1C2NC1C2O
C      0.03664833     1.31493060    -0.21224054
O     -0.04606859     0.03547420     0.37432661
C     -1.28326255    -0.56692428     0.19609988
C     -1.58070412    -1.40231417    -1.09596557
N     -0.55063018    -2.39569776    -0.59868010
C     -1.38501272    -2.04782719     0.62469495
C     -2.65735979    -2.16236895    -0.25071369
O     -3.82444427    -1.53652786     0.21491665
H      1.01481380     1.72668984     0.04620212
H     -0.05023639     1.27138894    -1.30821941
H     -0.74618615     1.98963603     0.16940754
H     -2.10506874     0.07882983     0.52212550
H     -1.62153277    -1.08484563    -2.13929051
H     -0.80744461    -3.33656411    -0.92088858
H     -1.18856216    -2.48227756     1.60510013
H     -2.84660790    -3.18345241    -0.61030432
H     -4.48238809    -1.56005798    -0.48717761
      18
Molecule      17065 -1676.92241947   COC1C2OC1C2C
C     -0.79420200     1.06062134    -0.12360434
O     -0.94384435    -0.27386875    -0.55707431
C      0.03624331    -0.67356254    -1.45347893
C      1.38770304    -1.25143385    -0.91582764
O      0.63238002    -2.40324721    -0.37787175
C      0.09168548    -2.18820171    -1.73967823
C      1.55971796    -2.04643150    -2.24313040
C      1.96259100    -1.42951593    -3.57411350
H      0.13447845     1.20511920     0.44778039
H     -0.79309427     1.76601789    -0.96976743
H     -1.64432046     1.28689525     0.52355266
H      0.09669957     0.01198669    -2.30894000
H      2.14520908    -0.80124245    -0.27285109
H     -0.70478880    -2.85251571    -2.07673328
H      2.10291279    -2.97359002    -2.04678066
H      1.44153851    -0.49757343    -3.80475528
H      3.03736000    -1.21831176    -3.58119908
H      1.76391304    -2.13104991    -4.39142551
      16
Molecule      17066 -1492.11209571   COC1C2OC1C2O
C     -0.20956165     1.31818923     0.03444461
O      0.37310513     0.04435231    -0.14267880
C      0.84637928    -0.51011423     1.03639434
C     -0.11186970    -1.37741753     1.92308830
O     -0.12780707    -2.40202538     0.85742172
C      1.28633881    -1.98431152     0.94542104
C      1.12430215    -2.10011797     2.49890793
O      1.93460557    -1.38798714     3.38976474
H      0.49638719     2.02711409     0.49425322
H     -0.48745472     1.68591947    -0.95566356
H     -1.11180378     1.27301901     0.66187853
H      1.51191188     0.16878182     1.58353252
H     -1.05751342    -1.13198783     2.40581681
H      1.99607115    -2.45549419     0.26516223
H      0.90329449    -3.12425744     2.81405191
H      2.69920694    -1.93046327     3.60641060
      18
Molecule      17067 -1689.95579114   OCC1C2CC1C2O
O      0.04137214     1.48431914     0.06807605
C      0.08075618     0.06661447     0.18412412
C     -1.30555850    -0.54135956     0.02946171
C     -1.96199244    -0.76537270    -1.38005126
C     -1.03502165    -2.00106561    -1.55442211
C     -1.53771261    -2.08512240    -0.08407764
C     -2.94959299    -1.75502684    -0.67651005
O     -4.01385834    -1.31894336     0.11305029
H     -0.25559230     1.69418834    -0.82327458
H      0.80949984    -0.36484581    -0.51472516
H      0.45192519    -0.13230546     1.19588741
H     -1.94749814    -0.02444517     0.75367275
H     -2.20834635    -0.01042859    -2.12975580
H     -1.38962169    -2.78075569    -2.23440486
H      0.02591912    -1.81139760    -1.70587989
H     -1.28967138    -2.84567837     0.65813734
H     -3.36272510    -2.52893761    -1.32835029
H     -3.71226532    -0.62811014     0.71156055
      17
Molecule      17068 -1563.41160411   OCC1C2NC1C2O
O      0.07884328     1.43072201    -0.11742160
C      0.05426602     0.03353001     0.16451158
C     -1.35543346    -0.52548503     0.09001638
C     -1.99520709    -0.84528123    -1.29722062
N     -1.02921857    -2.00693330    -1.40718333
C     -1.57836676    -2.06614496     0.00988134
C     -2.99319841    -1.79846687    -0.55700318
O     -3.95903789    -1.31575478     0.33527293
H     -0.10728885     1.53717642    -1.05535584
H      0.72507143    -0.52596314    -0.49640914
H      0.42945471    -0.06376319     1.18958700
H     -2.02648183    -0.00855815     0.77590646
H     -2.18474382    -0.17478870    -2.13897417
H     -1.45291668    -2.75447707    -1.96876272
H     -1.26651843    -2.83733111     0.71589602
H     -3.38294761    -2.60925726    -1.19091543
H     -4.72858847    -1.03456741    -0.16972617
      16
Molecule      17069 -1497.12777890   OCC1C2OC1C2O
O     -0.03041767     1.40820369    -0.30000874
C      0.03636421     0.04266502     0.09965458
C     -1.37616760    -0.49501400     0.07652641
C     -2.00514499    -0.85702616    -1.29533619
O     -1.10570991    -2.02918822    -1.39318353
C     -1.59288766    -2.03161347     0.00595116
C     -3.01061074    -1.80643794    -0.56492467
O     -3.98169688    -1.31643042     0.31318972
H      0.86730553     1.75013299    -0.34061704
H      0.66400028    -0.54831974    -0.57901982
H      0.44761214    -0.05189393     1.11805892
H     -2.03650216     0.04121463     0.76017709
H     -2.12894326    -0.24257596    -2.18694861
H     -1.23042841    -2.82179163     0.66458570
H     -3.35833886    -2.63156565    -1.19537540
H     -4.77485198    -1.11410562    -0.19254777
      22
Molecule      17070 -2079.43836837   C(C1CC1)C1CCC1
C     -0.17557352     1.57665750    -0.08494577
C     -0.22102422     0.06729205    -0.21059039
C     -0.18625243    -0.80278344     1.02183848
C     -1.44887566    -0.70378241     0.19931645
C      1.24091779     2.13168934     0.01368146
C      2.17373503     2.06648834    -1.23223881
C      2.70899489     3.47461406    -0.85772414
C      1.45007767     3.67275072     0.02868338
H     -0.68073811     2.03480065    -0.94765106
H     -0.74929705     1.88142044     0.80181135
H      0.31164123    -0.32354148    -1.07449048
H      0.37743516    -1.72880238     0.99209281
H     -0.17417473    -0.30918857     1.98866751
H     -2.28088030    -0.14464174     0.61560179
H     -1.74602834    -1.56173818    -0.39389395
H      1.74965675     1.68067935     0.87410371
H      2.89165955     1.24491789    -1.29589145
H      1.59301217     2.09195553    -2.16117172
H      3.62106864     3.41356510    -0.25678973
H      2.87796381     4.18709082    -1.66869979
H      0.65025381     4.18446440    -0.51781256
H      1.57424945     4.16313099     0.99777769
      20
Molecule      17071 -1892.01258514   C(C1CC1)C1CCO1
C      0.00456163     1.52185137    -0.32434025
C     -0.12182964     0.01792989    -0.20187475
C     -0.15391116    -0.63222766     1.15766595
C     -1.39893324    -0.60437675     0.30647550
C      1.43163478     2.02323350    -0.16801228
C      1.66695733     3.55012376    -0.12403882
C      2.32178246     3.26395986     1.24114975
O      1.94062525     1.87486694     1.18362160
H     -0.36709938     1.85300465    -1.30505854
H     -0.61994341     2.01199559     0.43375493
H      0.39749651    -0.53608773    -0.98067258
H      0.35915300    -1.57845978     1.28852214
H     -0.10489312     0.02119247     2.02068384
H     -2.20351452     0.06200994     0.60126142
H     -1.73702755    -1.53034184    -0.14581045
H      2.09146880     1.50350563    -0.87911181
H      2.31282309     3.96685010    -0.89819792
H      0.74586254     4.13515110    -0.06995851
H      3.41271491     3.38716281     1.26455939
H      1.89208789     3.77313729     2.11180720
      20
Molecule      17072 -1888.75769353   C(C1CC1)C1COC1
C     -0.12529286     1.57664729    -0.09090852
C     -0.20033754     0.06919638    -0.22096107
C     -0.26686409    -0.79848285     1.01231817
C     -1.47125000    -0.66825210     0.11129097
C      1.29662453     2.09096586     0.11186869
C      2.24249948     2.08361065    -1.11311173
O      2.41475177     3.51362182    -1.05093195
C      1.51157051     3.62081477     0.06782173
H     -0.55540182     2.05061894    -0.98444680
H     -0.74834791     1.89592305     0.75588401
H      0.37437094    -0.33722035    -1.05026424
H      0.27370795    -1.73847476     1.01933335
H     -0.30355091    -0.30238891     1.97723511
H     -2.31313904    -0.08653758     0.47300271
H     -1.75209732    -1.51867520    -0.50011565
H      1.74055641     1.62006803     0.99306060
H      3.19360941     1.55048451    -0.99310834
H      1.77802390     1.76783827    -2.05812957
H      0.61632295     4.20754837    -0.18191395
H      1.99480474     4.07029219     0.94421372
      21
Molecule      17073 -1950.61130189   C(C1CCC1)N1CC1
C     -0.17792153     1.65948688     0.12677847
C     -0.14408716     0.14672166    -0.00678842
C      0.29204439    -0.70838238     1.21546435
C     -0.82682429    -1.72407770     0.85756981
C     -1.49485602    -0.62391472    -0.01215862
N      1.16758431     2.20527441     0.27990091
C      1.86428185     2.55606361    -0.95319581
C      1.33737141     3.61476471    -0.04802704
H     -0.70483100     2.09911413    -0.74277314
H     -0.75328079     1.93564492     1.02034652
H      0.44911792    -0.12717964    -0.88725919
H      1.32280827    -1.06747093     1.24359331
H      0.08391159    -0.18590383     2.15471300
H     -0.44768964    -2.54794991     0.24579367
H     -1.41293796    -2.14611812     1.67737630
H     -2.26428809    -0.08007657     0.54687995
H     -1.91322371    -0.91564379    -0.97888313
H      2.92634715     2.32968595    -0.98283995
H      1.33951233     2.40580560    -1.89617658
H      0.46385676     4.16872156    -0.38999192
H      2.00708226     4.17566272     0.59793538
      19
Molecule      17074 -1763.25956478   C(C1CCO1)N1CC1
C     -0.07406658     1.50977933     0.29201882
C      0.08537545     0.00659622     0.15621775
C     -1.20363628    -0.84269587     0.11831636
C     -0.68187161    -1.31388448    -1.25348437
O      0.43542236    -0.40417923    -1.19179486
N      1.21712523     2.17968981     0.24268146
C      1.72947412     2.48308877    -1.09215050
C      1.21111239     3.56642658    -0.21385416
H     -0.76920700     1.86396698    -0.49197775
H     -0.53638565     1.72415876     1.26530578
H      0.84043443    -0.34378511     0.87177243
H     -1.30162941    -1.60656483     0.89058453
H     -2.12294055    -0.25366526     0.07612227
H     -0.35316126    -2.36055441    -1.28997850
H     -1.32645020    -1.11696630    -2.11820104
H      2.79844947     2.34549890    -1.22541504
H      1.12297551     2.18558172    -1.94343268
H      0.25352880     4.01107674    -0.48169043
H      1.89246912     4.23557801     0.30392909
      20
Molecule      17075 -1891.92159627   C(C1CO1)C1CCC1
C      0.00499033     1.49397680     0.39627969
C     -0.04480646    -0.00685124     0.23885092
C     -1.23866969    -0.71354326    -0.23982029
O     -0.11520780    -0.51364766    -1.09944307
C      1.37639949     2.08006990     0.07617464
C      1.88083769     2.07638140    -1.39644037
C      2.48293008     3.48617330    -1.15263299
C      1.55393212     3.62468263     0.08414710
H     -0.75128205     1.94383046    -0.25939112
H     -0.27347101     1.74795335     1.42905123
H      0.64453185    -0.56468433     0.87705982
H     -1.42053625    -1.74439829     0.06167499
H     -2.13069752    -0.14282993    -0.49652717
H      2.13199335     1.62054368     0.72594323
H      2.55351916     1.27278219    -1.70369751
H      1.04153971     2.10621736    -2.09736549
H      3.53657232     3.43393053    -0.86272820
H      2.38112088     4.22794923    -1.94823651
H      0.61662660     4.13016761    -0.17270352
H      1.96021429     4.08877549     0.98674540
      18
Molecule      17076 -1704.67088819   C(C1CO1)C1CCO1
C     -0.10234574     1.58084168     0.15106440
C     -0.12245405     0.08110945     0.32467121
C     -1.27787980    -0.73700919    -0.05919381
O     -0.11010618    -0.69476645    -0.88052256
C      1.29483206     2.09306501    -0.16588553
C      1.54228826     3.61695158    -0.11914173
C      2.58651999     3.26949898     0.96042051
O      2.21731798     1.87510706     0.93338716
H     -0.78249231     1.86132015    -0.66257602
H     -0.45788146     2.06092061     1.07187562
H      0.54165216    -0.29955933     1.10072871
H     -1.46446913    -1.68551666     0.44269597
H     -2.16093605    -0.25370836    -0.47679517
H      1.66523759     1.60875315    -1.07942168
H      1.92405174     4.07161443    -1.03410408
H      0.68890161     4.19589079     0.24139512
H      3.63158544     3.41959750     0.66070365
H      2.43691357     3.71512766     1.95084075
      18
Molecule      17077 -1701.18758313   C(C1CO1)C1COC1
C      0.01697253     1.51593481     0.39970321
C     -0.08746973     0.01699033     0.24819380
C     -1.27164967    -0.63989922    -0.31687594
O     -0.07911321    -0.49311002    -1.09077017
C      1.42278685     2.03651997     0.11336877
C      1.88600183     2.07299356    -1.36277627
O      2.09761196     3.50086364    -1.30706159
C      1.61519021     3.56851720     0.04770377
H     -0.70012037     1.99600349    -0.27728513
H     -0.27522704     1.78738132     1.42353845
H      0.52926724    -0.56474933     0.93691872
H     -1.51843860    -1.66047137    -0.02784617
H     -2.11624601    -0.03303343    -0.64117351
H      2.14597731     1.54721250     0.77266319
H      2.80972433     1.53061405    -1.59558384
H      1.11700773     1.79426572    -2.09232916
H      0.68786983     4.15389004     0.12685220
H      2.35954458     3.99596349     0.73108662
      19
Molecule      17078 -1760.08624940   C(C1COC1)N1CC1
C     -0.17631312     1.60734968     0.10037344
C     -0.09420650     0.10625065    -0.13246548
C      0.30886883    -0.74134277     1.09302923
O     -1.00831659    -1.33098528     1.17390437
C     -1.43043261    -0.66170304    -0.03005070
N      1.15537246     2.17208767     0.28411976
C      1.83515802     2.63510349    -0.92232937
C      1.28906332     3.60661194     0.06523963
H     -0.72033541     2.08532185    -0.73687792
H     -0.75453192     1.80442457     1.01235275
H      0.48334388    -0.10229133    -1.03663126
H      1.08304529    -1.49715446     0.91058562
H      0.56880193    -0.17521469     1.99489996
H     -2.32587239    -0.04620694     0.13143459
H     -1.63164896    -1.36862929    -0.84556089
H      2.90195673     2.43769409    -0.97342604
H      1.30835081     2.54528265    -1.87167390
H      0.39964625     4.16320562    -0.22703302
H      1.94964684     4.13110954     0.74964909
      20
Molecule      17079 -1890.20724040   C1CC1OC1CCC1
C      0.26795991     1.45046151    -0.13181964
C      1.16255864     0.22545511    -0.14454000
C     -0.33991203     0.08703282    -0.13602390
O     -1.00051771    -0.30453798     1.02761934
C     -1.11987851    -1.69889766     1.17863463
C      0.05357644    -2.51586782     1.79072458
C     -1.00701147    -3.30691223     2.60558209
C     -2.00543712    -2.14144537     2.35874132
H      0.20172828     2.00194474     0.79906331
H      0.19048431     2.05670251    -1.02718193
H      1.70307116    -0.02054202    -1.05223355
H      1.68494085    -0.01022141     0.77504912
H     -0.81833988    -0.25979217    -1.05349560
H     -1.45638838    -2.15335774     0.23423187
H      0.71417165    -3.06654719     1.11748931
H      0.65407870    -1.87341695     2.44102706
H     -1.31478064    -4.22389515     2.09554771
H     -0.76628082    -3.55197392     3.64158731
H     -1.95311226    -1.39405089     3.15555552
H     -3.05271789    -2.37657611     2.15723230
      18
Molecule      17080 -1698.15984994   C1CC1OC1COC1
C      0.32644218     1.45154594     0.07651037
C      1.17251820     0.20256937    -0.08632424
C     -0.33422223     0.12421529    -0.08725485
O     -1.00940727    -0.37779283     1.02817315
C     -1.17824616    -1.77036585     1.01226324
C     -0.07611200    -2.66985027     1.62541171
O     -1.03565952    -3.27435022     2.51763228
C     -2.04273086    -2.30236331     2.16459631
H      0.28341308     1.89047438     1.06661903
H      0.27208505     2.16177795    -0.74045159
H      1.70130501     0.04427044    -1.01992221
H      1.68788291    -0.15720412     0.79646579
H     -0.82924990    -0.09420854    -1.03440677
H     -1.50535436    -2.11048955     0.02095455
H      0.40391271    -3.40874932     0.97442448
H      0.68965702    -2.09873144     2.16654213
H     -2.19425891    -1.55099793     2.95056844
H     -2.99992108    -2.76953650     1.91021850
      17
Molecule      17081 -1658.09964544   C1CC1N=C1CCO1
C     -0.03487658     1.43376098     0.03461516
C      1.35728561     0.86370421     0.01595868
C      0.16442031    -0.06477403     0.03560172
N     -0.09854624    -0.74712769     1.26137558
C     -0.57144382    -1.90439750     1.24261726
C     -0.97253311    -2.91923999     2.29083447
C     -1.34184308    -3.78486737     1.06825343
O     -0.91764248    -2.71793054     0.16880493
H     -0.38516171     1.87349417     0.96084632
H     -0.42529960     1.89152152    -0.86744451
H      1.93577719     0.92467662    -0.89909050
H      1.93650590     0.92283189     0.92972820
H     -0.06426251    -0.59314123    -0.88676199
H     -0.15340608    -3.28933485     2.90993011
H     -1.80261750    -2.61564479     2.93115489
H     -0.74389862    -4.68672748     0.91519037
H     -2.40334499    -4.00890881     0.93658726
      16
Molecule      17082 -1670.77784675   C#CC1=CC2CC1C2
C      0.07021822    -1.15051472    -0.03311939
C     -0.00774381     0.05319607    -0.01265802
C     -0.04349983     1.45725461     0.01163314
C     -1.07349871     2.32462461     0.01887203
C     -0.39264084     3.69285638     0.04805671
C      0.74105288     3.46524109    -1.01420545
C      1.18716108     2.39537036     0.03752580
C      0.72461767     3.42791531     1.11904184
H      0.12268814    -2.21051517    -0.05126197
H     -2.13462821     2.12326191     0.00717238
H     -1.01761593     4.58466170     0.05884563
H      0.44290742     3.10976085    -2.00307140
H      1.43441346     4.30830401    -1.09292061
H      2.17424800     1.93631641     0.03709840
H      1.41645636     4.26752199     1.23786949
H      0.41137330     3.03814209     2.09015866
      14
Molecule      17083 -1478.20146580   C#CC1=CC2CC1O2
C      0.07950057    -1.14624435    -0.03758454
C     -0.01210843     0.05609863    -0.01008774
C     -0.05526660     1.45725291     0.01928048
C     -1.06767769     2.34209464     0.02374603
C     -0.31011222     3.67768154     0.04270103
C      0.76708832     3.44575049    -1.06204235
C      1.16623491     2.42367099     0.04115045
O      0.74041654     3.40662364     1.03138993
H      0.14253394    -2.20589252    -0.05879412
H     -2.13485774     2.18201820     0.00733408
H     -0.84900645     4.61159447     0.19080052
H      0.45132867     3.07491437    -2.03894101
H      1.47387332     4.27490643    -1.13940954
H      2.16506529     2.01683799     0.18619837
      15
Molecule      17084 -1587.32598997   N#CC1=CC2CC1C2
N      0.05151932    -1.10576171    -0.03774673
C     -0.00315775     0.05240713    -0.01651458
C     -0.02906523     1.46149164     0.00952290
C     -1.06730808     2.31590839     0.01789005
C     -0.39634164     3.68706840     0.04818458
C      0.73973153     3.46658469    -1.01502338
C      1.19673915     2.40017681     0.03607819
C      0.72395710     3.42701748     1.11913777
H     -2.12614806     2.10291002     0.00618714
H     -1.02933362     4.57241553     0.05992398
H      0.44574174     3.11026839    -2.00451442
H      1.42447212     4.31582308    -1.09114131
H      2.18605512     1.94726649     0.03498987
H      1.40724576     4.27267940     1.23679110
H      0.41548089     3.03434720     2.09028977
      14
Molecule      17085 -1456.64714305   N#CC1=CC2CC1N2
N      0.06143551    -1.09994044    -0.03775660
C      0.00115239     0.05752413    -0.01327183
C     -0.03134009     1.46575001     0.00702237
C     -1.05954583     2.32800914     0.01883653
C     -0.34558311     3.67954945     0.04557342
C      0.75092662     3.45818014    -1.05028223
C      1.18437851     2.41711385     0.02948884
N      0.70587176     3.37458214     1.11032075
H     -2.12249879     2.14120337     0.01921417
H     -0.93744982     4.58784447     0.14171992
H      0.44971448     3.10241454    -2.03967624
H      1.44467293     4.30078036    -1.13052007
H      2.18096671     1.98732129     0.10795070
H      1.35867254     4.16397875     1.11980886
      13
Molecule      17086 -1393.59561912   N#CC1=CC2CC1O2
N      0.06829278    -1.10323211    -0.05242576
C     -0.00244624     0.05360361    -0.01925000
C     -0.03777164     1.46032036     0.01638574
C     -1.06011510     2.32928632     0.02221282
C     -0.31277286     3.67328317     0.04548452
C      0.76476866     3.45069231    -1.06211791
C      1.17744192     2.43230625     0.04061512
O      0.73687846     3.40460471     1.03131268
H     -2.12516513     2.15524555     0.00188913
H     -0.86224663     4.59968682     0.19734378
H      0.45379067     3.07808918    -2.03951092
H      1.46112519     4.28797801    -1.13683184
H      2.17889487     2.03362985     0.18582236
      18
Molecule      17087 -1810.70618324   C#CC1CC2CC1C2
C     -0.05124981    -1.20158124    -0.09768374
C     -0.01295547    -0.00084922    -0.03412857
C      0.04464446     1.44983009     0.04680557
C     -0.45220577     2.05174960     1.42023125
C      0.81837088     2.82187587     1.82372974
C      1.22594367     3.50233318     0.48454435
C      1.48653430     2.03248566     0.05018419
C      1.93957936     1.78634972     1.51652044
H     -0.08980951    -2.26074681    -0.15907039
H     -0.52782827     1.87213877    -0.78662308
H     -1.31979030     2.70378332     1.28725863
H     -0.71688464     1.26805963     2.13347837
H      0.78377088     3.37330129     2.76369344
H      0.46829260     4.07755698    -0.05753312
H      2.14888360     4.08041428     0.56795215
H      2.11085343     1.77528178    -0.80500441
H      2.93930222     2.17996657     1.71283623
H      1.84148814     0.77574707     1.92143001
      16
Molecule      17088 -1620.44970481   C#CC1CC2CC1O2
C     -0.01802072    -1.19217104    -0.08284049
C      0.00277799     0.00813860    -0.01772751
C      0.03060100     1.45795969     0.04771673
C     -0.42392807     2.06908860     1.42721593
C      0.88152613     2.82446349     1.74665332
C      1.23779726     3.53804160     0.42356036
C      1.47230795     2.05777351     0.05681041
O      1.89881873     1.82283720     1.42778579
H     -0.03322132    -2.25241382    -0.13511037
H     -0.55110725     1.87185872    -0.78294566
H     -1.29474475     2.72269124     1.33584003
H     -0.63156142     1.29377620     2.16508888
H      0.99706999     3.28065924     2.72934433
H      0.47063854     4.11102829    -0.10441791
H      2.17516793     4.08940508     0.49604311
H      2.17306612     1.71327947    -0.70221549
      16
Molecule      17089 -1618.12289969   C#CC1OC2CC1C2
C     -0.06848238    -1.18704106    -0.05911593
C     -0.01207740     0.01193526     0.00238928
C      0.06274318     1.46696026     0.04324570
O     -0.41434656     1.99683681     1.31115341
C      0.73318304     2.73731671     1.76890293
C      1.18428742     3.50883728     0.50517544
C      1.49406169     2.05268151     0.03619534
C      1.91434078     1.77127164     1.51291349
H     -0.12554977    -2.24649631    -0.10611289
H     -0.54809474     1.88500641    -0.76709808
H      0.50547969     3.19785265     2.72842215
H      0.42272504     4.08061772    -0.03077253
H      2.08891577     4.10065471     0.65325911
H      2.11889869     1.81490918    -0.82258431
H      2.88665063     2.20138965     1.75748120
H      1.82274251     0.75200544     1.89160086
      17
Molecule      17090 -1729.34330549   N#CC1CC2CC1C2
N     -0.06464814    -1.14085616    -0.11679805
C     -0.02394237     0.01304178    -0.05148263
C      0.03701487     1.46762050     0.03459732
C     -0.45732973     2.04919030     1.41591989
C      0.81930097     2.80688210     1.82515539
C      1.23009671     3.49875064     0.49292627
C      1.48447368     2.03248900     0.04207758
C      1.93361037     1.76755293     1.50688839
H     -0.53887095     1.87795850    -0.80043565
H     -1.32198245     2.70480771     1.28704394
H     -0.72634570     1.25942260     2.12055218
H      0.78597434     3.34747585     2.77067786
H      0.47758083     4.08530753    -0.04343624
H      2.15785924     4.06729973     0.58103995
H      2.10486788     1.77999354    -0.81684104
H      2.93569458     2.15302052     1.70425211
H      1.83265771     0.75401483     1.90420451
      15
Molecule      17091 -1538.51893098   N#CC1CC2CC1O2
N     -0.02047346    -1.13501210    -0.10118530
C      0.00051375     0.01870568    -0.03317201
C      0.02470391     1.47296995     0.03471524
C     -0.42864754     2.06333133     1.42086185
C      0.88256746     2.80729133     1.74783813
C      1.24134249     3.53566735     0.43343031
C      1.47269587     2.06023008     0.04778880
O      1.89208540     1.80232513     1.41290984
H     -0.56225655     1.86981094    -0.79834872
H     -1.29622953     2.72064481     1.33300820
H     -0.64175529     1.28188077     2.15044817
H      1.00000088     3.24797816     2.73660283
H      0.47786941     4.11977798    -0.08702951
H      2.18231849     4.07936542     0.51152156
H      2.16877311     1.72084834    -0.71731672
      16
Molecule      17092 -1594.26122463   N#CC1CC2CN1C2
N     -0.04842943    -1.14193891    -0.07571592
C     -0.00086184     0.01203742    -0.03566685
C      0.03281943     1.47107680     0.03875739
C     -0.50460391     2.05239977     1.40762437
C      0.77420354     2.81672720     1.78831296
C      1.17139125     3.42672071     0.42220677
N      1.43598612     1.99560505    -0.01923892
C      1.86220416     1.77623668     1.42584637
H     -0.52168425     1.86686284    -0.81620538
H     -1.37145007     2.70127514     1.26280687
H     -0.76767435     1.27021555     2.12243036
H      0.76501350     3.38052238     2.72196093
H      0.42009102     3.96364079    -0.16509185
H      2.11077299     3.98186877     0.43362075
H      2.88466388     2.13302614     1.55938970
H      1.76769550     0.74868831     1.78649428
      16
Molecule      17093 -1595.93416487   N#CC1CN2CC1C2
N     -0.06113556    -1.14447474    -0.11406741
C     -0.01653534     0.01024520    -0.06265977
C      0.04398427     1.46243458     0.02138173
C     -0.39412218     2.05462367     1.43125986
N      0.81497847     2.79666866     1.86105632
C      1.19656338     3.46739776     0.55490732
C      1.48203499     2.03847240     0.03259178
C      1.89112696     1.78645812     1.50490418
H     -0.55061140     1.88097804    -0.79574426
H     -1.24501942     2.73205918     1.33811851
H     -0.63820585     1.27197250     2.15104211
H      0.40555490     4.06180655     0.08765740
H      2.09519687     4.07178195     0.69067291
H      2.11444753     1.81298491    -0.82644786
H      2.87558961     2.18274520     1.75926990
H      1.75771959     0.78970947     1.93307251
      16
Molecule      17094 -1600.19746420   N#CC1NC2CC1C2
N     -0.06785298    -1.13669502    -0.14316472
C     -0.02819515     0.01403928    -0.04499904
C      0.03948688     1.47823645     0.04404294
N     -0.42282856     1.98320910     1.37648173
C      0.76304199     2.77328135     1.78833692
C      1.22014253     3.50458812     0.49196709
C      1.48552152     2.03734266     0.03829705
C      1.90608649     1.76501942     1.51459262
H     -0.54836539     1.88827904    -0.78499096
H     -1.22866457     2.58740423     1.24945660
H      0.62558478     3.27272623     2.74631059
H      0.47783628     4.09465184    -0.05490603
H      2.14568858     4.07102599     0.61119557
H      2.10599936     1.77758279    -0.81750988
H      2.89291537     2.16899484     1.74219289
H      1.79237760     0.75414505     1.91001607
      15
Molecule      17095 -1535.06449136   N#CC1OC2CC1C2
N     -0.07178909    -1.12955586    -0.07131180
C     -0.02216038     0.02336144    -0.01439856
C      0.05255157     1.48969283     0.02745745
O     -0.42252144     1.99579417     1.29233638
C      0.73485695     2.72141299     1.76866725
C      1.19067486     3.50557541     0.51590154
C      1.49072211     2.05330444     0.02466880
C      1.90464112     1.74728011     1.49965663
H     -0.55964951     1.89091694    -0.78883211
H      0.50270042     3.16647131     2.73351834
H      0.43560851     4.09297639    -0.01153840
H      2.10226424     4.08394352     0.67030708
H      2.11239958     1.82150063    -0.83762760
H      2.88079894     2.16529030     1.74738229
H      1.80743131     0.72452321     1.86814724
      16
Molecule      17096 -1646.40412395   O=CC1=CC2CC1C2
O     -0.05471664    -0.00525569    -0.01743566
C      0.03518527     1.20496258    -0.01801720
C      1.28634371     1.94346353    -0.00346653
C      1.47941738     3.27700608    -0.00297856
C      2.99696136     3.41831397     0.01563056
C      3.38672151     2.32177776    -1.04374745
C      2.71416002     1.38398961     0.01518960
C      3.36021333     2.32501373     1.08768558
H     -0.87285158     1.84950305    -0.03031136
H      0.74793494     4.07430903    -0.01325377
H      3.43281923     4.41612478     0.01953869
H      2.92416315     2.38662323    -2.03127536
H      4.46792622     2.17907681    -1.12758805
H      2.83569745     0.30357129     0.01833897
H      4.43899517     2.18262507     1.19882086
H      2.87324007     2.39283687     2.06320261
      14
Molecule      17097 -1452.44910471   O=CC1=CC2CC1O2
O     -0.01827079    -0.01321708    -0.02771673
C      0.03737601     1.19692599     0.02421555
C      1.27881955     1.95666758     0.02660446
C      1.49422362     3.28303509     0.00130024
C      3.03103643     3.33934943    -0.00015912
C      3.37801966     2.27664762    -1.09005906
C      2.72333348     1.41956331     0.03467236
O      3.35389629     2.32447467     1.00351943
H     -0.88509728     1.81622724     0.07129446
H      0.79598229     4.10786462    -0.02368162
H      3.54651029     4.29004517     0.12194609
H      2.88976747     2.33339768    -2.06489452
H      4.45367494     2.10966091    -1.17284307
H      2.90208878     0.36015809     0.19787335
      18
Molecule      17098 -1784.95131211   O=CC1CC2CC1C2
O      0.08068309    -0.08580798    -0.07272782
C      0.04771981     1.11689765     0.00143487
C      1.26188735     2.00715155     0.03987501
C      1.26335591     3.12700974    -1.06618120
C      1.41507691     4.37259072    -0.17059245
C      2.47762209     3.90450045     0.86362740
C      1.34043382     2.92930037     1.28920826
C      0.36594471     4.09520316     0.94190203
H     -0.92921324     1.65342515     0.04618945
H      2.13923801     1.35892660    -0.02777536
H      2.09025396     2.99554355    -1.76841718
H      0.33334179     3.14626096    -1.64454001
H      1.48172699     5.33748330    -0.67334582
H      3.41281064     3.47551108     0.49134591
H      2.68368716     4.65787276     1.62736759
H      1.33493935     2.43764064     2.26212650
H      0.36288920     4.86457165     1.71710705
H     -0.66051161     3.86598987     0.64390132
      16
Molecule      17099 -1596.23223187   O=CC1CC2CC1O2
O      0.00031747    -0.03191809    -0.04492598
C      0.03904603     1.16747452     0.06914937
C      1.30194583     1.99001087     0.05425637
C      1.28829433     3.11771856    -1.03901030
C      1.40965120     4.32613739    -0.08801562
C      2.52929911     3.91935523     0.89328010
C      1.40106352     2.94309832     1.28512832
O      0.43536212     3.98418172     0.95044477
H     -0.88791578     1.76880284     0.19998999
H      2.15795564     1.31658723    -0.02584670
H      2.11457332     3.02628679    -1.74742137
H      0.34993280     3.14969100    -1.59867541
H      1.29560733     5.33037251    -0.49420914
H      3.47144336     3.52624244     0.50334056
H      2.69119625     4.67409390     1.66301916
H      1.28116346     2.52118345     2.28253321
      17
Molecule      17100 -1652.54681415   O=CC1CC2CN1C2
O     -0.56964020     0.74715748    -0.61509711
C      0.15555490     1.04033570     0.30106741
C      1.34829437     1.97000093     0.20273237
C      1.40408207     2.89154970    -1.05626825
C      1.43093173     4.23309849    -0.29852933
C      2.41164182     3.90193443     0.85477175
N      1.34012305     2.94145130     1.34453634
C      0.36455486     3.97456467     0.79249052
H     -0.00117719     0.62986899     1.32285540
H      2.23924070     1.33611821     0.30509936
H      2.29821029     2.72749820    -1.66278023
H      0.52385152     2.76318509    -1.69011470
H      1.47745719     5.15142388    -0.88587854
H      3.37553719     3.43928459     0.62128269
H      2.54352948     4.70865284     1.57918226
H      0.24910310     4.78801622     1.51130938
H     -0.61551927     3.58635750     0.49979187
      16
Molecule      17101 -1592.56632155   O=CC1OC2CC1C2
O     -0.12955956     0.05999238    -0.21181095
C      0.03910176     1.20121141     0.12663603
C      1.32701139     1.98523225    -0.02956313
O      2.47204682     1.15956017    -0.25620255
C      2.95266121     1.64681831    -1.52720816
C      2.87959789     3.18380882    -1.36235118
C      1.35369275     2.85342661    -1.31660560
C      1.66556836     1.74613560    -2.37750493
H     -0.78556076     1.80281268     0.57867635
H      1.46309637     2.59817892     0.87429326
H      3.84467718     1.09361668    -1.81308786
H      3.34646445     3.61856293    -0.47524542
H      3.15825468     3.73214569    -2.26358725
H      0.57450669     3.60403117    -1.44022313
H      1.83120265     2.16588878    -3.37059571
H      1.02867783     0.86182773    -2.41620725
      17
Molecule      17102 -1676.38150631   O=CN1CC2CC1C2
O     -0.00395986     0.00965757     0.09996092
C      0.04175418     1.22471314     0.08034560
N      1.17851418     1.95077927     0.08810154
C      2.54788812     1.41126294     0.05022027
C      3.28880347     2.76003685    -0.07205847
C      2.52937233     3.63190271     0.97993796
C      1.35850767     3.40179892    -0.01696117
C      2.42505218     3.49790152    -1.14582449
H     -0.86164880     1.86829377     0.06213397
H      2.78963385     0.85871622     0.96344876
H      2.69297034     0.74754289    -0.80761627
H      4.37539299     2.71974746    -0.12285855
H      2.41017732     3.24115407     1.99327116
H      2.87642376     4.66613114     0.99736890
H      0.42422744     3.96065035    -0.00563589
H      2.76310296     4.51937495    -1.32732447
H      2.21015035     2.98362951    -2.08567375
      17
Molecule      17103 -1663.83257195   CN=C1OC2CC1C2
C     -0.05859496     1.39106455    -0.09697395
N     -0.08593180    -0.06444208    -0.09634823
C      0.52875271    -0.68994834    -0.99375595
O      1.27004855    -0.15507534    -2.04186309
C      1.72099225    -1.36313473    -2.71998286
C      0.43464012    -2.21829728    -2.76988856
C      0.65556234    -2.17608593    -1.21500814
C      2.18978612    -2.25081364    -1.54491713
H      0.52115374     1.83245266    -0.91543177
H     -1.08669429     1.76672709    -0.15101900
H      0.35516787     1.74014117     0.85590937
H      2.32678077    -1.08905164    -3.58072271
H     -0.46355101    -1.75037973    -3.17776089
H      0.59045730    -3.21310781    -3.19005998
H      0.15045334    -2.82781917    -0.50855733
H      2.50559770    -3.24859714    -1.85339749
H      2.89369205    -1.81255590    -0.83463822
      20
Molecule      17104 -1949.33808517   CCC1=CC2CC1C2
C     -0.23522632     1.51158066    -0.10332970
C      0.14982025     0.02461408     0.00436607
C      0.81002334    -0.50506166    -1.22461007
C      2.04394478    -0.97574545    -1.44016009
C      2.04019727    -1.34594112    -2.93057612
C      1.31250564    -0.09300882    -3.52881751
C      0.15519900    -0.62933203    -2.61834020
C      0.64723725    -2.05773190    -3.03592476
H      0.65198918     2.13245514    -0.26161786
H     -0.91750114     1.68544174    -0.94168543
H     -0.73320020     1.85290031     0.80958175
H      0.81543311    -0.12089453     0.86323133
H     -0.75925172    -0.55740623     0.21426712
H      2.86806354    -1.09003181    -0.74926363
H      2.94561149    -1.76282232    -3.37103405
H      1.72655025     0.88998033    -3.29158729
H      1.09944774    -0.18017621    -4.59956993
H     -0.88074350    -0.30970494    -2.73739203
H      0.37058278    -2.33062344    -4.05994055
H      0.44957412    -2.88131191    -2.34542189
      18
Molecule      17105 -1757.29759732   CCC1=CC2CC1O2
C      0.19119964     1.51559347    -0.12270025
C     -0.07896884     0.02106690     0.13128639
C      0.66472735    -0.51874462     1.30490981
C      0.27201256    -1.03847093     2.47241689
C      1.61862159    -1.36778376     3.13920440
C      2.42405255    -0.05616644     2.89239261
C      2.20508592    -0.61612203     1.45562150
O      2.36677156    -1.95890632     2.02015885
H      1.25560660     1.70433383    -0.29721919
H     -0.35762663     1.86494546    -1.00239756
H     -0.11866381     2.11993142     0.73539862
H     -1.15315836    -0.13964188     0.27631941
H      0.20152559    -0.54492134    -0.76830057
H     -0.71786065    -1.20694328     2.87115259
H      1.65263534    -1.94251277     4.06368884
H      1.96945145     0.89902566     3.16356269
H      3.46454609    -0.12888338     3.21826797
H      2.85306952    -0.39821117     0.60649640
      18
Molecule      17106 -1759.08286176   OCC1=CC2CC1C2
O     -0.03442009     1.40013819     0.04659356
C     -0.04085996    -0.01623705     0.01632299
C     -1.44404141    -0.50408586     0.00955440
C     -2.60919438     0.14943035     0.02642538
C     -3.64916526    -0.98237150     0.00499797
C     -3.01628459    -1.96604899     1.04895327
C     -1.87024665    -1.98372374    -0.02084917
C     -3.02172541    -1.92068199    -1.08306995
H      0.88088427     1.69380753     0.05086525
H      0.48708791    -0.40168454    -0.87538055
H      0.49171422    -0.43941278     0.88793617
H     -2.79820941     1.21166499     0.04952330
H     -4.70728088    -0.72241799     0.01323006
H     -2.77709061    -1.56529925     2.03686893
H     -3.54706317    -2.92043345     1.13068465
H     -1.09571361    -2.75186444    -0.03917013
H     -3.55301900    -2.87078278    -1.20261499
H     -2.78753195    -1.47824824    -2.05425394
      16
Molecule      17107 -1568.03634890   OCC1=CC2CC1O2
O      0.12805563     1.36401744     0.05404184
C      0.00144054    -0.04407699     0.11620759
C     -1.41182968    -0.51517012     0.08176906
C     -2.57401861     0.14436504     0.10654659
C     -3.58431667    -1.01287024     0.00301770
C     -3.02216235    -2.01788848     1.05319097
C     -1.90613507    -1.97770955    -0.03250518
O     -2.96822237    -1.85450281    -1.03370819
H     -0.30377993     1.65198474    -0.75749807
H      0.57401351    -0.53980100    -0.68769868
H      0.48242901    -0.34635821     1.05652681
H     -2.78250778     1.20016571     0.18930796
H     -4.64370809    -0.81001547    -0.14577471
H     -2.79651018    -1.65731574     2.05891220
H     -3.56173118    -2.96779141     1.06297463
H     -1.19658669    -2.78466466    -0.21538285
      22
Molecule      17108 -2092.29478237   CCC1CC2CC1C2
C     -0.03324040     1.57577128    -0.02002029
C     -0.06349751     0.04372910    -0.03537712
C      0.72327308    -0.56565584    -1.19894234
C      2.28231368    -0.38514494    -1.13032985
C      2.71590787    -1.86030865    -1.24618477
C      1.77418573    -2.38832903    -2.36724564
C      0.67962085    -2.10949815    -1.29621230
C      1.74535565    -2.56040435    -0.25332045
H      0.99016499     1.95561641     0.06938497
H     -0.45746184     1.98784093    -0.94265923
H     -0.61002464     1.97685932     0.81929555
H      0.32486485    -0.33749768     0.91742433
H     -1.10641931    -0.29519766    -0.09590883
H      0.33493556    -0.13423986    -2.13058913
H      2.67555121     0.23262283    -1.94300659
H      2.60571187     0.06329707    -0.18458269
H      3.78685806    -2.06766960    -1.24667865
H      1.72702104    -1.83127581    -3.30875560
H      1.91061794    -3.45408612    -2.56615433
H     -0.30772598    -2.57170117    -1.34802661
H      1.87423332    -3.64536369    -0.23552499
H      1.68149373    -2.17743908     0.76919655
      20
Molecule      17109 -1903.99236842   CCC1CC2CC1O2
C     -0.00050883     1.53438155     0.04813103
C     -0.04791400     0.00722116    -0.05806035
C      0.71458389    -0.54892415    -1.26195018
C      2.27426226    -0.39217902    -1.18890573
C      2.63220512    -1.89128058    -1.24660798
C      1.76345693    -2.43489236    -2.40203469
C      0.69756089    -2.09587782    -1.33942104
O      1.66838972    -2.47026853    -0.30858872
H      1.02746985     1.89980931     0.14440252
H     -0.43559304     2.00716417    -0.83983451
H     -0.55945401     1.88773521     0.92024951
H      0.36246436    -0.44846815     0.85049259
H     -1.09591742    -0.31586599    -0.12135541
H      0.31151250    -0.11373526    -2.18428428
H      2.70037737     0.18286088    -2.01532145
H      2.60306891     0.05516994    -0.24757461
H      3.66319373    -2.19861036    -1.07077516
H      1.75299109    -1.90754865    -3.35998068
H      1.88360633    -3.51051887    -2.53402527
H     -0.25973973    -2.61228585    -1.25672140
      20
Molecule      17110 -1903.64472817   CCC1OC2CC1C2
C     -0.04442183     1.54356493     0.10521120
C      0.10360217     0.02770396    -0.05862282
C      0.75299242    -0.62694900     1.15455003
O     -0.02338345    -0.39859272     2.36404706
C     -0.20449444    -1.73522953     2.86060856
C      1.19542988    -2.37635820     2.69048273
C      0.82678593    -2.16484571     1.18652040
C     -0.63361548    -2.53313958     1.60668698
H      0.93137722     2.02486515     0.23546796
H     -0.52330003     1.99132450    -0.77070495
H     -0.65046362     1.77361980     0.98546861
H     -0.87830068    -0.42166826    -0.24234871
H      0.72397600    -0.19675448    -0.93666632
H      1.75228221    -0.18915063     1.29775338
H     -0.76250091    -1.70733673     3.79527254
H      2.04842163    -1.82715326     3.09698397
H      1.23253997    -3.42850991     2.97777705
H      1.35400354    -2.66025681     0.37191773
H     -0.75294504    -3.60153906     1.79433769
H     -1.47167848    -2.14580601     1.02478334
      20
Molecule      17111 -1901.37063385   COC1CC2CC1C2
C      0.12951793     1.32145901     0.07006715
O     -0.18242613    -0.03307967    -0.14974118
C      0.54405292    -0.61844405    -1.21150655
C      2.03169696    -0.97668792    -0.86015722
C      1.95128639    -2.50709998    -1.02002894
C      1.15374563    -2.63739407    -2.35081650
C      0.00869448    -2.02983477    -1.48931309
C      0.60983577    -2.84072041    -0.30453339
H      1.18108211     1.46748749     0.36074021
H     -0.06465913     1.93380350    -0.82531862
H     -0.50908288     1.67550616     0.88333746
H      0.47509953     0.02832642    -2.09990968
H      2.75578864    -0.51896047    -1.54069210
H      2.27528373    -0.67210888     0.16197550
H      2.86150180    -3.07810536    -0.83364739
H      1.50515149    -2.07476378    -3.22219613
H      0.95493493    -3.67462355    -2.62942490
H     -1.04066825    -2.10002304    -1.77459140
H      0.35905764    -3.90250618    -0.36045263
H      0.44806762    -2.45895023     0.70567808
      18
Molecule      17112 -1710.18418638   COC1CC2CC1O2
C     -0.03640721     1.31351227    -0.15060327
O     -0.05076569    -0.03332822     0.25986515
C     -1.31044303    -0.64485315     0.14466786
C     -1.72855332    -1.04685791    -1.31288284
C     -1.79748131    -2.57038854    -1.07562525
C     -2.57964559    -2.70032750     0.25195018
C     -1.25152468    -2.07038908     0.72703544
O     -0.56787131    -2.81516005    -0.32600862
H      0.97547173     1.69170139     0.01348070
H     -0.28592323     1.42715795    -1.21643484
H     -0.74363468     1.92466173     0.43324462
H     -2.07497549    -0.02990507     0.64462234
H     -2.67556797    -0.61132574    -1.64177172
H     -0.94259313    -0.79334480    -2.02741712
H     -1.93833034    -3.23394365    -1.92877961
H     -3.51635965    -2.15066543     0.38143397
H     -2.67292514    -3.73693444     0.57564106
H     -0.82592641    -2.19785712     1.72141041
      18
Molecule      17113 -1716.73601275   COC1OC2CC1C2
C      0.12572269     1.32954627     0.03863105
O     -0.05168562    -0.07181906    -0.06535153
C      0.60855621    -0.63800679    -1.15092050
O      2.04356954    -0.56020612    -1.02415424
C      2.40604178    -1.95522251    -0.95333780
C      1.58944136    -2.56902414    -2.11855567
C      0.41553582    -2.15688680    -1.17562694
C      1.35510120    -2.55882914     0.00704836
H      1.17809704     1.58668357     0.20569392
H     -0.22464272     1.84503929    -0.86864855
H     -0.47076443     1.66522099     0.88956334
H      0.31680623    -0.12259902    -2.07963140
H      3.48388530    -2.04894148    -0.83232882
H      1.67387019    -2.08142551    -3.09293052
H      1.69247630    -3.65167982    -2.21031097
H     -0.60336329    -2.52287185    -1.28573247
H      1.44485839    -3.64073385     0.11614354
H      1.20667603    -2.06658710     0.96802989
      20
Molecule      17114 -1903.34854370   OCC1CC2CC1C2
O     -0.14570406     1.45062986    -0.08924886
C      0.01374773     0.04436420     0.05522936
C     -1.36666501    -0.58739302    -0.02654415
C     -2.08421651    -0.42556224    -1.41068085
C     -2.37610346    -1.90795012    -1.71848119
C     -2.86538186    -2.43521953    -0.33778403
C     -1.39432811    -2.13005977     0.07200980
C     -1.01998206    -2.58519512    -1.37154174
H      0.72693531     1.85416551    -0.08099412
H      0.66888316    -0.35913289    -0.73265331
H      0.47699815    -0.20319448     1.02475359
H     -1.96991955    -0.14641504     0.77491944
H     -2.99382191     0.17702585    -1.34234766
H     -1.43407207     0.03993641    -2.15757866
H     -2.91001310    -2.13218469    -2.64279814
H     -3.66502975    -1.88785795     0.17158453
H     -3.08617194    -3.50522606    -0.34702103
H     -0.93897756    -2.58141556     0.95528507
H     -1.05264670    -3.67185964    -1.48164075
H     -0.10954267    -2.19311168    -1.83395719
      18
Molecule      17115 -1715.11892085   OCC1CC2CC1O2
O     -0.09034496     1.39834642    -0.15393001
C     -0.00496043    -0.00489086     0.06201795
C     -1.41417736    -0.57200218     0.02326474
C     -2.11971325    -0.42593543    -1.36644588
C     -2.32402681    -1.92804187    -1.64610373
C     -2.89160014    -2.47693564    -0.31809873
C     -1.44565264    -2.11911348     0.08388147
O     -1.02357325    -2.49063961    -1.26761995
H      0.80367089     1.74399977    -0.22946833
H      0.59620335    -0.49725769    -0.71587434
H      0.45925271    -0.22556017     1.03771706
H     -2.00185973    -0.12578864     0.83176764
H     -3.05707769     0.13396213    -1.32192717
H     -1.47098182     0.04485764    -2.10745417
H     -2.67551663    -2.24593899    -2.62762068
H     -3.72613748    -1.95948413     0.16288634
H     -3.04986112    -3.55510450    -0.35293690
H     -0.89641110    -2.62833820     0.87702381
      18
Molecule      17116 -1715.74831285   OCC1OC2CC1C2
O     -0.04153444     1.39926355    -0.19571542
C      0.06440296     0.02232210     0.11135712
C     -1.30959868    -0.63554194     0.09877144
O     -1.96525733    -0.34730803    -1.17114549
C     -2.32073362    -1.66628353    -1.62942257
C     -2.88165500    -2.34316680    -0.35513650
C     -1.39102127    -2.17043030     0.08646104
C     -1.03074568    -2.48784269    -1.40323194
H     -0.57852262     1.44448810    -0.99657406
H      0.74447595    -0.49175220    -0.58480672
H      0.49976051    -0.04935310     1.11462738
H     -1.91295164    -0.19955953     0.90563599
H     -2.85078763    -1.59364731    -2.57754315
H     -3.65259232    -1.80287699     0.19947800
H     -3.16211126    -3.38694411    -0.50423144
H     -0.95857523    -2.70740680     0.92973355
H     -1.14883995    -3.54696271    -1.63740423
H     -0.10328485    -2.09915183    -1.82652695
      17
Molecule      17117 -1664.04592517   N=C1CC(O1)C1CC1
N      0.01567683     1.09453738     0.59222346
C     -0.02306293    -0.02286499     0.02462800
C     -1.12057593    -1.00110887    -0.33308656
C      0.03162832    -1.82849113    -0.94966564
O      0.98799345    -0.79187871    -0.51218871
C      0.33775460    -3.17224768    -0.37422631
C     -0.15894826    -4.40919405    -1.08770146
C      1.31122934    -4.08780336    -1.07379255
H      0.97224768     1.45007333     0.63991314
H     -1.61579172    -1.46223646     0.52373568
H     -1.87203160    -0.62080783    -1.02631623
H      0.02224480    -1.86456961    -2.04434127
H      0.33579402    -3.20114028     0.71202680
H     -0.51820484    -5.23305803    -0.48211622
H     -0.69984464    -4.27548549    -2.01888355
H      1.76444557    -3.73469789    -1.99403415
H      1.96778844    -4.69242567    -0.45900430
      16
Molecule      17118 -1538.72600911   N=C1CC(O1)C1CN1
N      0.34388904     0.98776239     0.48909968
C      0.09720833    -0.13028871    -0.01649541
C     -1.08911690    -1.06810986    -0.02769138
C     -0.19390948    -1.93488467    -0.94694327
O      0.88682293    -0.94946898    -0.81080083
C      0.20982373    -3.30244998    -0.46889981
C      1.60047147    -3.78270531    -0.64222202
N      1.07839577    -3.46544923     0.70273949
H      1.28480821     1.30718281     0.25301086
H     -1.32163937    -1.51175158     0.94220936
H     -1.99647301    -0.65952887    -0.47382812
H     -0.52765070    -1.97145044    -1.98905459
H     -0.60391031    -4.02469554    -0.52105638
H      1.79234290    -4.83542811    -0.82665064
H      2.31504998    -3.09506097    -1.08478092
H      1.44086177    -2.55422364     0.97775395
      15
Molecule      17119 -1474.65854734   N=C1CC(O1)C1CO1
N      0.37709068     0.93424286     0.56649716
C      0.11074127    -0.15661847     0.01488217
C     -1.05296380    -1.12218118     0.05151071
C     -0.21265053    -1.91691676    -0.97802428
O      0.83581973    -0.90051622    -0.90259104
C      0.26741412    -3.28000334    -0.56011420
C      1.69453043    -3.60501107    -0.45234507
O      0.89931132    -3.35982005     0.71305885
H      1.28774593     1.29024501     0.27161944
H     -1.18995719    -1.62007310     1.01214622
H     -2.00083601    -0.71694418    -0.30378571
H     -0.62932140    -1.95335258    -1.98978872
H     -0.44065894    -4.08397712    -0.77103764
H      2.02201139    -4.63448275    -0.58603568
H      2.42530008    -2.83326958    -0.67864037
      18
Molecule      17120 -1781.65876992   O=C1CC(C1)C1CC1
O     -0.08966575    -0.00371378    -0.14342496
C     -0.04393055     1.17667195     0.04676245
C     -1.10174498     2.24874859     0.35165047
C      0.06456671     3.20767316     0.76492667
C      1.10275402     2.19041380     0.18357733
C      0.05777622     4.59871939     0.19305101
C     -0.61295155     5.73060998     0.93148319
C      0.89122654     5.69080045     0.81679277
H     -1.61624048     2.57460689    -0.55996099
H     -1.85556676     1.98980475     1.09932042
H      0.14900065     3.25726679     1.85517654
H      1.94647308     1.88919644     0.80944937
H      1.48962022     2.49242062    -0.79675480
H     -0.02417859     4.62836703    -0.89208319
H     -1.15492975     6.47323837     0.35668641
H     -1.05269332     5.51279653     1.89945490
H      1.46047724     5.44628195     1.70783101
H      1.37815744     6.40619810     0.16354468
      16
Molecule      17121 -1594.15266549   O=C1CC(C1)C1CO1
O      0.16362631     0.11071993    -0.23368132
C      0.07964864     1.27764508     0.01385785
C     -1.08961088     2.27285171     0.06763442
C     -0.15282797     3.22718783     0.88347232
C      1.07288677     2.33196329     0.52142723
C     -0.12269997     4.66775575     0.44552839
C      1.10828533     5.46431845     0.39460626
O      0.51831491     4.94718366    -0.80261224
H     -1.31736509     2.66858746    -0.92836229
H     -2.01304869     1.91999664     0.53214937
H     -0.38548399     3.18063324     1.95161926
H      1.76016816     2.02567501     1.31275350
H      1.63932174     2.75637455    -0.31512392
H     -1.06277034     5.20575426     0.58317830
H      1.06010607     6.54605560     0.50781168
H      2.05503961     5.00804885     0.67985740
      17
Molecule      17122 -1653.91666732   O=C1CC(C1)N1CC1
O     -0.10061912     0.01427891    -0.22876703
C     -0.04500401     1.18428568     0.01382468
C     -1.09426824     2.25385479     0.35392997
C      0.07555406     3.17118245     0.82330825
C      1.10944485     2.17911950     0.20916565
N      0.08140442     4.49245256     0.23025090
C     -0.57894425     5.54988772     0.99239714
C      0.90549197     5.49954644     0.89488459
H     -1.56907953     2.64969704    -0.55020494
H     -1.86619664     1.97482401     1.07471512
H      0.14875760     3.20046523     1.92255405
H      1.94834445     1.84546169     0.82413121
H      1.48765181     2.54603353    -0.75100656
H     -1.14729322     6.26734495     0.40811282
H     -1.02355253     5.28707877     1.95089691
H      1.45278172     5.20309965     1.78822669
H      1.43971377     6.17961244     0.23817239
      17
Molecule      17123 -1677.65221298   O=C1CC(N1)C1CC1
O     -0.05187356    -0.06706126     0.10305796
C     -0.05373795     1.13272391     0.04391035
C     -1.12022436     2.25547749     0.07914547
C      0.07747293     3.24981644    -0.04272201
N      0.94956840     2.06408268    -0.07781775
C      0.13235237     4.13125649    -1.26000767
C     -0.37870130     5.54800013    -1.18136864
C      1.10006468     5.28967637    -1.31274175
H     -1.80322260     2.25260218    -0.77250296
H     -1.69038533     2.30718432     1.00804922
H      0.22743583     3.85388059     0.86166000
H      1.95243757     1.96446480    -0.13934341
H     -0.03837557     3.60216093    -2.19415297
H     -0.91329845     5.94669305    -2.03579515
H     -0.74814629     5.90089803    -0.22389936
H      1.72338203     5.47079008    -0.44264070
H      1.58260401     5.51208508    -2.25766945
      16
Molecule      17124 -1552.21683518   O=C1CC(N1)C1CN1
O      0.29709470     0.03450935     0.16355205
C      0.10265722     1.21110716     0.04263702
C     -1.10876243     2.12552491    -0.24469880
C     -0.13495534     3.31299206     0.04397914
N      0.93932136     2.31006560     0.15968422
C      0.04385393     4.34090684    -1.04916406
C      1.38293648     4.87176524    -1.39705437
N      0.66809603     3.97654846    -2.32573092
H     -1.48372599     2.07692113    -1.26861726
H     -1.93261236     2.00152267     0.45949056
H     -0.35730057     3.81394960     0.99387741
H      1.83359121     2.36944369     0.62735602
H     -0.81454061     5.00264197    -1.15427193
H      1.49420787     5.89780389    -1.73520538
H      2.24321326     4.47451256    -0.86370350
H      1.06436235     3.04128133    -2.23938167
      15
Molecule      17125 -1487.85695400   O=C1CC(N1)C1CO1
O      0.40706218     0.07988085    -0.00502346
C      0.17204965     1.25566612    -0.01362687
C     -1.07996624     2.14791831    -0.18902508
C     -0.12089375     3.34779832     0.10097074
N      0.96561799     2.36737694     0.17572347
C     -0.01653566     4.38574654    -0.99236489
C      1.23880597     4.70469233    -1.68383277
O      0.23580101     3.90301072    -2.30904362
H     -1.49915585     2.13611333    -1.19569557
H     -1.86022785     1.97270759     0.55258802
H     -0.32363920     3.84896086     1.05561683
H      1.91842316     2.44727335     0.49964706
H     -0.78327433     5.16121033    -0.93807130
H      1.38471228     5.69567747    -2.11100984
H      2.14837613     4.17156212    -1.41352080
      16
Molecule      17126 -1615.27839927   O=C1CC(O1)C1CC1
O      0.16514197     0.20051040    -0.56323240
C      0.01610138     1.24342866    -0.01320381
C     -1.13660996     2.16957211     0.37399449
C     -0.01964469     3.04171008     0.98346837
O      0.98175103     2.05060737     0.52996988
C      0.22169120     4.39907355     0.41014833
C     -0.31670006     5.61136082     1.13591915
C      1.16527450     5.35162320     1.10090031
H     -1.66613385     2.60593148    -0.47513433
H     -1.85519031     1.73278752     1.06895977
H     -0.01674059     3.06775442     2.07747267
H      0.20457574     4.43209268    -0.67591692
H     -0.71871512     6.42137077     0.53868260
H     -0.83876709     5.45126365     2.07364060
H      1.64545248     5.01405695     2.01317183
H      1.78800627     5.98432591     0.47937941
      15
Molecule      17127 -1489.78529060   O=C1CC(O1)C1CN1
O      0.46109257     0.32164960    -0.42737456
C      0.11678090     1.35588856     0.04060548
C     -1.12548979     2.24255788     0.07036577
C     -0.26226622     3.14272066     0.98124326
O      0.86076615     2.20325467     0.83630480
C      0.07980063     4.52562669     0.49896625
C      1.44638705     5.07148800     0.66843754
N      0.93744208     4.72752471    -0.67476298
H     -1.38835976     2.66904266    -0.89953089
H     -2.00256146     1.77737554     0.52201248
H     -0.58633564     3.16150660     2.02597565
H     -0.76651430     5.20925417     0.55120346
H      1.58679844     6.13259601     0.85084321
H      2.19459004     4.42018418     1.11032970
H      1.34659517     3.83684836    -0.95148955
      14
Molecule      17128 -1425.91863187   O=C1CC(O1)C1CO1
O      0.46372256     0.40326300    -0.58733778
C      0.10865779     1.39978140    -0.05172584
C     -1.11063034     2.31946000    -0.03942732
C     -0.29032541     3.11333994     1.00092002
O      0.79596823     2.13653494     0.88888187
C      0.13908908     4.49997820     0.60454933
C      1.55250090     4.86826336     0.46042424
O      0.72863890     4.62148447    -0.68544489
H     -1.28515015     2.83296165    -0.98558229
H     -2.02787354     1.84735216     0.31411229
H     -0.69316491     3.10677717     2.01766349
H     -0.58555111     5.27759569     0.85324437
H      1.85296772     5.90453391     0.60352502
H      2.31239534     4.11495616     0.64922117
      17
Molecule      17129 -1652.84613616   O=C1CN(C1)C1CC1
O     -0.08583970    -0.00720630    -0.04509834
C     -0.03764227     1.17808535     0.08099907
C     -1.06560868     2.29664259     0.30880596
N      0.07208507     3.20956404     0.58286620
C      1.08060919     2.23103995     0.10511126
C      0.05482864     4.50494851    -0.01617635
C     -0.59714411     5.62935461     0.74438952
C      0.90497159     5.58344618     0.60182045
H     -1.62310776     2.52592331    -0.61411582
H     -1.77777026     2.16908210     1.13056983
H      1.92547717     2.05588623     0.77910005
H      1.46754916     2.43145331    -0.90744559
H     -0.04797605     4.53065726    -1.10764974
H     -1.15053382     6.37364833     0.18325859
H     -1.01134103     5.38651145     1.71586216
H      1.47891244     5.31039478     1.47950237
H      1.38704130     6.29610179    -0.05758238
      22
Molecule      17130 -2081.08620823   CC1CC(C1)C1CC1
C     -0.23097824     1.50367912    -0.05128613
C     -0.01433033    -0.00693641    -0.04665525
C      1.22616184    -0.48107514    -0.86114798
C      2.02958856    -0.60277974     0.46801560
C      0.67638886    -0.55348560     1.23834219
C      2.93347297    -1.78785434     0.66383865
C      4.38840684    -1.72068322     0.26693813
C      4.00632358    -1.77103728     1.72571662
H      0.68813322     2.04210814     0.20795828
H     -0.55119200     1.85410569    -1.03890738
H     -0.99955951     1.79505073     0.67336321
H     -0.95174353    -0.50667855    -0.30936248
H      1.06628306    -1.46065784    -1.32273859
H      1.61380579     0.20007589    -1.62458651
H      2.60087752     0.31498699     0.64926579
H      0.62908155     0.07037842     2.13591057
H      0.32756647    -1.55795378     1.49829555
H      2.44559750    -2.74756155     0.50292375
H      4.84583601    -2.59812130    -0.17685418
H      4.76104897    -0.78059064    -0.12709670
H      4.12233890    -0.86476329     2.31147049
H      4.20260648    -2.68288953     2.27896950
      20
Molecule      17131 -1893.82985257   CC1CC(C1)C1CO1
C     -0.29664880     1.41834932    -0.07246307
C      0.04315070    -0.04919158     0.17075091
C      1.11271695    -0.62942570    -0.80161254
C      2.18601218    -0.46259902     0.31669344
C      1.03560815    -0.29167218     1.34692836
C      3.16912726    -1.58562753     0.50408564
C      3.57657524    -2.08311421     1.82371112
O      2.65653083    -2.82147352     1.01520065
H      0.60846626     2.03369789    -0.13853999
H     -0.85195859     1.54588014    -1.00831074
H     -0.91111738     1.82143780     0.74021718
H     -0.88054567    -0.63210059     0.22967753
H      0.93647472    -1.68435933    -1.02845551
H      1.27642400    -0.08856934    -1.73798827
H      2.74842160     0.46809767     0.18276157
H      1.13650448     0.51063874     2.08329507
H      0.83318118    -1.23265584     1.86459500
H      3.87523360    -1.71935346    -0.31890359
H      4.55579517    -2.54140550     1.95526802
H      3.14972625    -1.63465256     2.71968274
      21
Molecule      17132 -1953.48153020   CC1CC(C1)N1CC1
C     -0.29203329     1.47158310    -0.07519753
C     -0.00542965    -0.02718548    -0.04721921
C      1.26167648    -0.46056637    -0.84557381
C      2.04760411    -0.53649607     0.48885348
C      0.69721961    -0.52937119     1.25079486
N      2.87967780    -1.71020874     0.67437081
C      4.28144033    -1.57176251     0.28541683
C      3.89474031    -1.61889984     1.72160603
H      0.59787312     2.05711846     0.18363177
H     -0.61993723     1.79249088    -1.07032340
H     -1.08009276     1.73639994     0.63867403
H     -0.91503268    -0.57453131    -0.31009840
H      1.15645727    -1.45789996    -1.28006023
H      1.63162301     0.22642434    -1.61203023
H      2.61288704     0.39356405     0.67158399
H      0.62143426     0.10328676     2.13976765
H      0.40469048    -1.54953703     1.51196948
H      4.72679200    -2.43740025    -0.19632583
H      4.60822015    -0.61110230    -0.11017937
H      3.96313795    -0.68973553     2.28563165
H      4.05255128    -2.51958781     2.30777982
      20
Molecule      17133 -1897.57106402   CC1CC(O1)C1CC1
C     -0.56757097     1.35575047     0.07000669
C      0.11425361     0.00502104    -0.04234129
C      0.97417210    -0.26366533    -1.29687056
C      2.16299773    -0.32407371    -0.30943421
O      1.27677219    -0.09945179     0.81742568
C      2.92811151    -1.60952072    -0.20615722
C      4.22118481    -1.76780967    -0.97158091
C      4.24352589    -1.64428138     0.52953259
H      0.12492972     2.16512860    -0.18313404
H     -1.42824894     1.40964346    -0.60632105
H     -0.92469653     1.51857548     1.09177274
H     -0.60241603    -0.79510064     0.18858616
H      0.76610661    -1.20118513    -1.81628218
H      1.00460062     0.55039140    -2.02389208
H      2.87082345     0.51186764    -0.41326791
H      2.30111025    -2.49326711    -0.12007034
H      4.43651477    -2.73239816    -1.41700825
H      4.57147322    -0.92290432    -1.55590520
H      4.60530207    -0.71563086     0.95848522
H      4.47609733    -2.52479448     1.11756895
      19
Molecule      17134 -1773.76909337   CC1CC(O1)C1CN1
C     -0.38558089     1.37230950     0.14080705
C      0.27265419     0.00686835     0.13547261
C      0.81994968    -0.52261739    -1.20798397
C      2.21079227    -0.38957060    -0.54273374
O      1.61359133     0.04270233     0.70329123
C      3.03437303    -1.64280796    -0.38061652
C      3.82200854    -1.85774009     0.85462950
N      2.62075496    -2.67392844     0.57976093
H      0.21368262     2.09812626    -0.41809440
H     -1.38014550     1.31730156    -0.31562087
H     -0.49919178     1.73809873     1.16597967
H     -0.34885111    -0.71349538     0.68310382
H      0.53347122    -1.54655102    -1.45351588
H      0.64276373     0.12277279    -2.07024531
H      2.83552381     0.40500176    -0.97430107
H      3.41689559    -2.03669590    -1.32156970
H      4.76530452    -2.39450716     0.81437544
H      3.74932923    -1.09979395     1.62918517
H      1.86173839    -2.28749826     1.13998976
      18
Molecule      17135 -1710.01036626   CC1CC(O1)C1CO1
C     -0.47360446     1.25071078     0.19441268
C      0.39853737     0.01352441     0.17585505
C      0.85538057    -0.54807357    -1.18876108
C      2.28504630    -0.34127912    -0.63475964
O      1.77550802     0.30279023     0.54860706
C      3.05262629    -1.60337270    -0.32552749
C      3.55502450    -1.88298414     1.02375108
O      2.39155460    -2.54774572     0.51606852
H     -0.07767109     2.01783477    -0.47854027
H     -1.49341388     1.00201476    -0.11968009
H     -0.52129541     1.67069954     1.20416809
H     -0.00950647    -0.75937300     0.83839264
H      0.57615316    -1.58038258    -1.40162509
H      0.60449802     0.08844537    -2.03954920
H      2.92829978     0.33454714    -1.21496698
H      3.57003179    -2.04321200    -1.18119581
H      4.43299884    -2.51377803     1.15333363
H      3.35791642    -1.15684500     1.80759053
      20
Molecule      17136 -1894.79684466   OC1CC(C1)C1CC1
O      0.77973310     0.48709377    -0.69554762
C     -0.03335211    -0.29803675     0.13852654
C     -0.02020321    -0.07676882     1.67525014
C     -1.55470965    -0.36204561     1.68832725
C     -1.57172048    -0.08850812     0.15172378
C     -1.92780980    -1.77187938     2.07914881
C     -2.27219812    -2.09841584     3.51044170
C     -3.34997606    -2.10652347     2.45235783
H      0.58917839     1.41257538    -0.50859070
H      0.21828053    -1.33332618    -0.10975140
H      0.62528954    -0.71500195     2.28404786
H      0.19640133     0.97071211     1.91348544
H     -2.14588408     0.33936979     2.28495873
H     -1.82191476     0.95544037    -0.06842039
H     -2.18721341    -0.73628093    -0.47771739
H     -1.39115760    -2.54874866     1.53845415
H     -1.94463949    -3.04729180     3.92071923
H     -2.27456737    -1.28359915     4.22745840
H     -4.07305400    -1.29713297     2.46183965
H     -3.75892800    -3.06094220     2.13957742
      18
Molecule      17137 -1707.39365178   OC1CC(C1)C1CO1
O      0.45535641     0.46684488    -0.82308428
C     -0.27405416    -0.32413635     0.07843021
C      0.11985112    -0.34992039     1.58019270
C     -1.40054814    -0.40311483     1.93285147
C     -1.71231978     0.09011379     0.48824371
C     -1.89153786    -1.78801512     2.27724107
C     -3.20467685    -2.30859385     1.88051045
O     -2.01414921    -2.73856767     1.21330383
H      0.47705988     1.36693145    -0.48066137
H     -0.27551441    -1.33286220    -0.33994519
H      0.75541097    -1.16810257     1.92902165
H      0.56960055     0.60074886     1.88700736
H     -1.70731421     0.27227735     2.73770387
H     -1.83418723     1.17821297     0.46319819
H     -2.53982780    -0.37121951    -0.05372711
H     -1.44525923    -2.20752116     3.18212653
H     -3.69478045    -3.06472706     2.49205803
H     -3.87329133    -1.68795765     1.28640563
      19
Molecule      17138 -1767.50905891   OC1CC(C1)N1CC1
O      0.80095573     0.42080712    -0.70910328
C     -0.04648695    -0.30158272     0.14557745
C     -0.03342493    -0.02809841     1.67495389
C     -1.56691301    -0.27563018     1.68083277
C     -1.57553395    -0.02597065     0.14770259
N     -1.87134376    -1.66567987     1.98628697
C     -2.19884406    -1.96548756     3.37530884
C     -3.25754608    -1.96402642     2.32680954
H      0.64997096     1.35955059    -0.55546293
H      0.15322561    -1.35560018    -0.05754536
H      0.58188356    -0.66507142     2.31371764
H      0.19686031     1.02298917     1.88183619
H     -2.16781077     0.41991280     2.28854390
H     -1.78317153     1.02572287    -0.07911388
H     -2.22111343    -0.66119956    -0.46227263
H     -1.80735297    -2.90050932     3.76556518
H     -2.20567799    -1.14106635     4.08701211
H     -3.96800052    -1.13863430     2.34167360
H     -3.65287730    -2.89796236     1.93782633
      19
Molecule      17139 -1768.37313945   OC1CN(C1)C1CC1
O      0.03980753     1.46587093     0.02641300
C      0.08202870     0.05873334     0.02456314
C      0.17248165    -0.60050858     1.42614656
N     -1.29837776    -0.77012150     1.39144875
C     -1.29764533    -0.64263445    -0.08406689
C     -1.88479533    -1.91994185     1.99437386
C     -2.29221466    -1.83433612     3.44211332
C     -3.34493523    -1.86450078     2.36068819
H     -0.62815868     1.73111506     0.66924909
H      0.84029759    -0.22495198    -0.70566546
H      0.72300623    -1.55510166     1.40587174
H      0.55632355     0.01917568     2.24371600
H     -2.12139211    -0.05755319    -0.50701390
H     -1.23575808    -1.61122922    -0.60630294
H     -1.50444905    -2.88938833     1.65116472
H     -2.16105792    -2.71221084     4.06454092
H     -2.11997881    -0.88871069     3.94268917
H     -3.86678774    -0.93876375     2.14825061
H     -3.93884226    -2.76315152     2.23828105
      16
Molecule      17140 -1640.54381302   C#CC12CC3C1CC23
C      0.02158807    -1.14481095    -0.01090457
C     -0.01335078     0.05811145     0.02097888
C     -0.06005785     1.48791296     0.06654935
C     -0.75542618     2.41008923     1.09737622
C     -0.10468709     3.38510075     0.10090855
C      1.16309405     2.48193856    -0.08578563
C      1.04951791     2.50189377    -1.62131045
C     -0.40950279     2.46386454    -1.13044730
H      0.05270681    -2.20569568    -0.03955163
H     -1.84902260     2.37393854     1.11660279
H     -0.34877419     2.39118094     2.11320417
H     -0.11448272     4.47474594     0.09680311
H      2.05139179     2.47599817     0.54765851
H      1.37222706     3.41939384    -2.12297920
H      1.41295760     1.61803188    -2.15312749
H     -1.33750488     2.43704929    -1.70355518
      15
Molecule      17141 -1509.21612131   C#CC12CC3C1CN23
C      0.02930538    -1.11280545    -0.05522449
C      0.00270786     0.08835904     0.00737920
C     -0.01845370     1.51531112     0.10020963
C     -0.76315032     2.42312673     1.09363465
C     -0.10479176     3.36568847     0.08682255
C      1.18821987     2.51192250    -0.05549229
C      0.99493079     2.49403233    -1.56512018
N     -0.45913467     2.42965512    -1.10405815
H      0.04736095    -2.17308610    -0.11390168
H     -1.85370556     2.36302954     1.06223942
H     -0.38096589     2.43851495     2.11680960
H     -0.19894909     4.44552037    -0.02699086
H      2.09470980     2.54293828     0.55775589
H      1.22758874     3.40666448    -2.12272923
H      1.31610053     1.60674777    -2.11814059
      14
Molecule      17142 -1445.33126480   C#CC12CC3C1OC23
C      0.01119334    -1.16041485     0.00518008
C     -0.02070290     0.04208605     0.03177701
C     -0.06701715     1.46904059     0.07598759
C     -0.77373437     2.40461893     1.09043466
C     -0.11668215     3.40197181     0.11681174
C      1.12612667     2.48739621    -0.10766599
O      1.04291709     2.51718820    -1.55830902
C     -0.34004482     2.47097804    -1.11394822
H      0.04361773    -2.22138947    -0.02477238
H     -1.86588538     2.36724198     1.09463159
H     -0.38449262     2.38383304     2.11134979
H     -0.12567103     4.49009721     0.11214996
H      2.10627177     2.48826201     0.36804278
H     -1.13623007     2.45195029    -1.85739324
      15
Molecule      17143 -1509.69177349   C#CC12CN3C1CC23
C      0.01543270    -1.19013906     0.00053970
C     -0.01317243     0.01287729     0.02247506
C     -0.05016481     1.44714959     0.05294274
C     -0.72911849     2.41284715     1.02743232
N     -0.08618010     3.40847436     0.07334816
C      1.13943715     2.46899692    -0.07235363
C      1.07022821     2.53422530    -1.59904177
C     -0.37762718     2.45196095    -1.11245297
H      0.04059129    -2.25171622    -0.01862730
H     -1.82301339     2.44803375     1.02883973
H     -0.33674549     2.46472457     2.04782361
H      1.99093707     2.55810819     0.60431990
H      1.36918313     3.48310156    -2.05063235
H      1.45685283     1.67390668    -2.14887219
H     -1.31697459     2.52096115    -1.66358400
      14
Molecule      17144 -1380.68147424   C#CC12NC3C1NC23
C     -0.01531717    -1.13331423     0.02703432
C     -0.01675838     0.06913770     0.03280031
C     -0.04080140     1.49726846     0.04072047
N     -0.69000226     2.33359039     1.11353860
C     -0.15498376     3.34542710     0.14882910
C      1.14330241     2.51539882    -0.10427057
N      1.04577059     2.51618789    -1.59801199
C     -0.37972870     2.48506233    -1.14264628
H     -0.00655025    -2.19529119     0.02280875
H     -1.70847412     2.26625018     1.03273098
H     -0.25920847     4.42213174     0.28623002
H      2.08028779     2.51916579     0.45117339
H      1.27697637     3.44433955    -1.96197744
H     -1.23466857     2.45039101    -1.82071597
      13
Molecule      17145 -1314.44031968   C#CC12NC3C1OC23
C     -0.02246006    -1.14872855     0.03865428
C     -0.02986012     0.05386724     0.05265652
C     -0.04751123     1.48069022     0.05032696
N     -0.69696094     2.33414676     1.10771886
C     -0.15693186     3.34802520     0.14885715
C      1.12917446     2.51411633    -0.11403646
O      1.03473430     2.58796159    -1.56006184
C     -0.35014272     2.48371202    -1.13909597
H     -0.01059891    -2.21082761     0.03046053
H     -1.71503616     2.27116715     1.02745941
H     -0.25753446     4.42405172     0.27932043
H      2.10619813     2.53325466     0.36476013
H     -1.13738387     2.46433818    -1.89396831
      14
Molecule      17146 -1444.95601414   C#CC12OC3C1CC23
C     -0.02733258    -1.12072203     0.06601263
C     -0.03456499     0.08171609     0.05633684
C     -0.02798836     1.50829925     0.02122919
O     -0.70168544     2.28884205     1.06327881
C     -0.14006380     3.28912582     0.16586844
C      1.18211886     2.50846263    -0.10551031
C      1.01703450     2.61740412    -1.63551998
C     -0.43832763     2.49047684    -1.13967593
H     -0.02487147    -2.18279935     0.08079153
H     -0.29641633     4.34194154     0.39254998
H      2.07942457     2.50090607     0.51233266
H      1.29422697     3.57357522    -2.08648562
H      1.40445493     1.78525963    -2.22810136
H     -1.37633553     2.46254735    -1.69312480
      13
Molecule      17147 -1313.92199686   C#CC12OC3C1NC23
C     -0.02658019    -1.12312864     0.06371445
C     -0.03080653     0.07871907     0.04981393
C     -0.02822340     1.50324523     0.02169167
O     -0.71206737     2.27859249     1.05860496
C     -0.15743119     3.30323484     0.18955927
C      1.16150271     2.52113373    -0.11762613
N      1.02066443     2.56643041    -1.60693987
C     -0.39756490     2.50390943    -1.13295604
H     -0.02429734    -2.18529703     0.07816465
H     -0.32897293     4.35076108     0.43519338
H      2.11486509     2.51876407     0.41038619
H      1.23508340     3.50500861    -1.95210935
H     -1.26580649     2.48141423    -1.79125158
      12
Molecule      17148 -1247.13992913   C#CC12OC3C1OC23
C     -0.03756287    -1.14117359     0.07978919
C     -0.04448833     0.06097263     0.07049924
C     -0.03308728     1.48389208     0.02967591
O     -0.71626547     2.27599533     1.05149516
C     -0.15940650     3.30353627     0.19093213
C      1.14992673     2.51954476    -0.12977285
O      1.00881811     2.63894280    -1.56777638
C     -0.36700204     2.50297992    -1.13113449
H     -0.03425746    -2.20355688     0.09246011
H     -0.33033456     4.35030009     0.43255005
H      2.14270231     2.53645714     0.31770169
H     -1.16873003     2.50029938    -1.86825573
      15
Molecule      17149 -1557.83367244   N#CC12CC3C1CC23
N      0.03387989    -1.09835102    -0.02990695
C     -0.00526335     0.05747868     0.00899798
C     -0.05704152     1.49357879     0.06201624
C     -0.75524375     2.40233723     1.09743769
C     -0.10524587     3.38130848     0.10180933
C      1.16644389     2.48070889    -0.08863664
C      1.05133629     2.50776767    -1.62435398
C     -0.40827338     2.46254583    -1.13455362
H     -1.84787635     2.36236164     1.11454132
H     -0.34680850     2.37967560     2.11154017
H     -0.11722581     4.47016476     0.10093838
H      2.05231402     2.46904968     0.54689242
H      1.36856636     3.43068416    -2.11799792
H      1.41958936     1.63073979    -2.16356007
H     -1.33724058     2.42995331    -1.70442780
      14
Molecule      17150 -1424.90834162   N#CC12CC3C1CN23
N      0.04335893    -1.06611940    -0.07945796
C      0.00882009     0.08783653    -0.01264650
C     -0.01582686     1.52398946     0.09195439
C     -0.76307850     2.41417698     1.09423008
C     -0.10501896     3.36369492     0.09059244
C      1.19226314     2.51303415    -0.05759453
C      0.99795413     2.50333530    -1.56839943
N     -0.45697425     2.42771550    -1.10539209
H     -1.85267323     2.35094567     1.06017817
H     -0.37929584     2.42269594     2.11606579
H     -0.20259472     4.44265851    -0.01997042
H      2.09587300     2.53716087     0.55833057
H      1.22310493     3.42175516    -2.11788329
H      1.32403853     1.62322311    -2.12937684
      14
Molecule      17151 -1427.66812827   N#CC12CC3C1NC23
N      0.02690308    -1.09759221    -0.01877122
C     -0.00151167     0.05829106     0.00421050
C     -0.05858524     1.49348773     0.06395836
C     -0.76871899     2.39779784     1.09730015
C     -0.11993250     3.39909186     0.12199590
C      1.14260151     2.49291335    -0.09861691
N      1.05097027     2.45046405    -1.59119133
C     -0.36943373     2.47541972    -1.12235205
H     -1.86021926     2.34972429     1.10490602
H     -0.36985705     2.36696340     2.11400995
H     -0.13931101     4.48833283     0.13202923
H      2.08208167     2.47738417     0.45412677
H      1.30781120     3.35929717    -1.98606227
H     -1.23112341     2.43904526    -1.78910401
      13
Molecule      17152 -1361.55561314   N#CC12CC3C1OC23
N      0.02433816    -1.11389759    -0.01418739
C     -0.01334512     0.04162017     0.02143422
C     -0.06555959     1.47518159     0.07393066
C     -0.77467533     2.39838207     1.09180778
C     -0.11803175     3.39917585     0.11873617
C      1.12874714     2.48752883    -0.10930185
O      1.04257452     2.51933119    -1.55752302
C     -0.33923107     2.47096230    -1.11700070
H     -1.86594746     2.35766250     1.09384414
H     -0.38382390     2.37439138     2.11121861
H     -0.12924546     4.48667155     0.11718986
H      2.10725258     2.48115293     0.36818080
H     -1.13624731     2.44454516    -1.85833055
      14
Molecule      17153 -1426.07362670   N#CC12CN3C1CC23
N      0.02340894    -1.14693143    -0.01142611
C     -0.00880965     0.00901579     0.01666267
C     -0.04911126     1.45237184     0.05143039
C     -0.73079304     2.40745313     1.02966332
N     -0.08669822     3.40235560     0.07383139
C      1.14241539     2.46546253    -0.07372436
C      1.07125435     2.53472049    -1.60042395
C     -0.37731017     2.44813944    -1.11582426
H     -1.82376255     2.43972705     1.02851910
H     -0.33650896     2.45667770     2.04835956
H      1.99125537     2.54829538     0.60579862
H      1.36569152     3.48740036    -2.04564637
H      1.46185283     1.68001311    -2.15583682
H     -1.31818867     2.51057343    -1.66353939
      14
Molecule      17154 -1427.07638684   N#CC12NC3C1CC23
N     -0.01129169    -1.08560985     0.01614197
C     -0.02266300     0.07062451     0.03846714
C     -0.04499242     1.50994546     0.04082163
N     -0.67873416     2.33982388     1.11672848
C     -0.13710908     3.32983936     0.12714856
C      1.16672459     2.49951206    -0.09445004
C      1.04253828     2.56469758    -1.62950857
C     -0.42077711     2.46965586    -1.15423795
H     -1.69897446     2.28365964     1.04362764
H     -0.22840474     4.40767501     0.25022138
H      2.04426785     2.49452076     0.54975523
H      1.33914140     3.50645617    -2.09796816
H      1.43444726     1.71273870    -2.19032581
H     -1.34731325     2.42974448    -1.72849601
      13
Molecule      17155 -1296.11641567   N#CC12NC3C1NC23
N     -0.01665583    -1.08511511     0.02444997
C     -0.01863682     0.07079896     0.03431569
C     -0.04602608     1.50874657     0.04412233
N     -0.69041944     2.33456966     1.11568258
C     -0.15342307     3.34762373     0.14944715
C      1.14447554     2.51237187    -0.10459660
N      1.04424108     2.50717752    -1.59643635
C     -0.38060132     2.48430688    -1.14465594
H     -1.70921192     2.27005776     1.04160555
H     -0.25655993     4.42344318     0.28801091
H      2.07915174     2.50736945     0.45351758
H      1.28434544     3.42803217    -1.97129837
H     -1.23612744     2.44480871    -1.82049604
      12
Molecule      17156 -1229.26406688   N#CC12NC3C1OC23
N     -0.02168852    -1.10320214     0.03287536
C     -0.03098393     0.05280247     0.05292231
C     -0.05110446     1.48953861     0.05164164
N     -0.69527951     2.33140824     1.10896284
C     -0.15484940     3.34784352     0.14974451
C      1.13116895     2.51137424    -0.11670440
O      1.03262990     2.58482195    -1.56007688
C     -0.35078244     2.48378720    -1.14247290
H     -1.71375168     2.27053851     1.03661867
H     -0.25363274     4.42315313     0.28139309
H      2.10644531     2.52067027     0.36443646
H     -1.13906739     2.45871904    -1.89487523
      13
Molecule      17157 -1359.63229662   N#CC12OC3C1CC23
N     -0.01272723    -1.07673904     0.04456378
C     -0.03045848     0.07910336     0.04965782
C     -0.02716163     1.51692540     0.01959276
O     -0.69926398     2.27767624     1.05947312
C     -0.13820988     3.28758149     0.16281967
C      1.18622629     2.50587863    -0.10963079
C      1.01955151     2.61800946    -1.63953932
C     -0.43636925     2.48788574    -1.14523521
H     -0.29814219     4.33771309     0.39514195
H      2.08077920     2.49373699     0.51103478
H      1.29373975     3.57653590    -2.08580070
H      1.40917999     1.78991136    -2.23562237
H     -1.37567307     2.45539878    -1.69500823
      12
Molecule      17158 -1228.03665836   N#CC12OC3C1NC23
N     -0.01958119    -1.07733902     0.05275448
C     -0.02868343     0.07815148     0.04694366
C     -0.02877664     1.51497170     0.02286381
O     -0.70947900     2.27215619     1.05715532
C     -0.15621274     3.30497504     0.18859931
C      1.16514129     2.52050188    -0.12130143
N      1.01998687     2.56169747    -1.60820950
C     -0.39706670     2.50331328    -1.13682072
H     -0.33011975     4.35033144     0.43842911
H      2.11685970     2.51226697     0.40837085
H      1.24095247     3.49416682    -1.96391957
H     -1.26717369     2.47502049    -1.79142154
      11
Molecule      17159 -1160.61704101   N#CC12OC3C1OC23
N     -0.02885535    -1.09761291     0.06705004
C     -0.04216976     0.05813782     0.06732324
C     -0.03302224     1.49305207     0.02959527
O     -0.71387960     2.26651199     1.04897204
C     -0.15862823     3.30298437     0.18989592
C      1.15364553     2.51950501    -0.13352823
O      1.00871846     2.64032214    -1.56862207
C     -0.36563530     2.50283613    -1.13577531
H     -0.33190325     4.34772615     0.43517740
H      2.14488546     2.53029032     0.31573070
H     -1.16875869     2.49393493    -1.87022724
      16
Molecule      17160 -1613.79559440   O=CC12CC3C1CC23
O     -0.05130138    -0.01079893     0.06652140
C      0.05593774     1.19077558     0.00712492
C      1.35008610     1.91186655     0.00635451
C      2.77691651     1.34668826     0.07650523
C      2.97401248     2.87357619     0.00204938
C      1.77247123     3.07378459    -0.98670438
C      1.14142954     4.17768268    -0.11843723
C      1.71897420     3.17244488     0.89479106
H     -0.84548260     1.84403136    -0.05256209
H      3.06081379     0.85544890     1.01134752
H      3.11182302     0.76128713    -0.78429722
H      3.89898561     3.45196899    -0.00197696
H      1.80780267     2.97698651    -2.07299684
H      1.62518983     5.15880000    -0.15613218
H      0.05408689     4.28913041    -0.15519653
H      1.69244576     3.18985220     1.98550005
      15
Molecule      17161 -1481.64963034   O=CC12CC3C1CN23
O      0.04440505    -0.04307821     0.19080929
C      0.12864928     1.15969926     0.21947264
C      1.41472326     1.89315277     0.06220464
C      2.84585197     1.36680064     0.15244448
C      2.96399738     2.88330113    -0.01951624
C      1.76889492     2.99223467    -1.01099030
C      1.15059923     4.06405233    -0.12492001
N      1.76020598     3.14959326     0.93522612
H     -0.76983254     1.80099346     0.35891551
H      3.14553579     0.96170059     1.12138654
H      3.19191682     0.74600850    -0.67592027
H      3.84123361     3.53038308     0.02721452
H      1.77630396     2.86619772    -2.09846755
H      1.60426647     5.06024262    -0.14165704
H      0.06132249     4.14571724    -0.07113372
      14
Molecule      17162 -1418.68784025   O=CC12CC3C1OC23
O     -0.08497577    -0.01239991     0.06302177
C      0.04403463     1.18608236    -0.00469892
C      1.35268985     1.88441124     0.00335034
C      2.79101654     1.34384546     0.09176176
C      3.00429105     2.87260365     0.00696455
C      1.78152993     3.07168477    -0.94151406
O      1.15571736     4.11309830    -0.13983430
C      1.71325426     3.17930704     0.82767163
H     -0.83434892     1.86429563    -0.07967442
H      3.06955882     0.86188118     1.03139856
H      3.13864033     0.75297753    -0.75842759
H      3.92456945     3.45546588     0.00701762
H      1.72629568     3.13426961    -2.02801429
H      1.57505811     3.37269691     1.89113413
      15
Molecule      17163 -1481.73748166   O=CC12CN3C1CC23
O     -0.05674056    -0.04345183     0.08067540
C      0.01825162     1.15909888     0.00697594
C      1.30384134     1.90822552     0.00471939
C      2.73847803     1.41013963     0.08759851
N      2.97651461     2.91777914    -0.00095566
C      1.77211803     3.04941745    -0.97239473
C      1.17225294     4.18883881    -0.14653415
C      1.70728931     3.16706313     0.85838763
H     -0.89849169     1.78977640    -0.06563299
H      3.07556605     0.96997862     1.03018842
H      3.13917216     0.85451812    -0.76478351
H      1.91679642     2.95489262    -2.05000178
H      1.71213209     5.13802553    -0.18840428
H      0.09112165     4.33397515    -0.19413652
H      1.77528061     3.21175999     1.94672931
      14
Molecule      17164 -1354.65049894   O=CC12NC3C1NC23
O      0.03225207    -0.04350463    -0.02300099
C      0.10128677     1.15501496    -0.13760906
C      1.37360718     1.91774899    -0.07709319
N      2.74193790     1.33017163    -0.03285162
C      2.98501642     2.80603345     0.05141582
C      1.84190999     3.11669047    -0.96928533
N      1.12747394     4.12388247    -0.12312355
C      1.68672397     3.15001363     0.86493448
H     -0.79904536     1.79117897    -0.27637226
H      2.90669569     0.87610304     0.86826603
H      3.98009414     3.24961325     0.11931621
H      1.88390996     3.14693622    -2.05765723
H      1.65463478     5.00047832    -0.09548513
H      1.53406203     3.22206436     1.94381500
      13
Molecule      17165 -1287.55028391   O=CC12NC3C1OC23
O      0.05735632    -0.09082541    -0.04371123
C      0.11095784     1.10697409    -0.16920665
C      1.36926808     1.89153269    -0.09746644
N      2.74877253     1.33396289    -0.03710717
C      2.98249852     2.81074123     0.05105426
C      1.83887262     3.11583759    -0.96061428
O      1.19354192     4.12447898    -0.13609705
C      1.66609929     3.14766638     0.82777045
H     -0.79817405     1.72755465    -0.32567563
H      2.91374538     0.87770035     0.86209332
H      3.96844178     3.26798006     0.12908595
H      1.85354042     3.23312804    -2.04262345
H      1.46278229     3.30253856     1.88846511
      14
Molecule      17166 -1417.66939239   O=CC12OC3C1CC23
O      0.04223239    -0.03734094     0.04087827
C      0.08808423     1.16418666    -0.00199382
C      1.33968396     1.96155077    -0.00337099
O      2.64181682     1.33236937     0.04700195
C      2.92800112     2.76146298     0.00218564
C      1.78016327     3.10802263    -0.99638290
C      1.22863012     4.22475157    -0.08645200
C      1.73895716     3.17646086     0.92345214
H     -0.83189105     1.79117155    -0.04254230
H      3.96742562     3.08569978     0.01292741
H      1.81038532     3.02699114    -2.08234476
H      1.76800557     5.17527050    -0.10876583
H      0.15092444     4.40154875    -0.11588848
H      1.72250800     3.17300153     2.01272261
      13
Molecule      17167 -1287.14052023   O=CC12OC3C1NC23
O      0.02793883    -0.02552429     0.04514607
C      0.08525352     1.17552166    -0.00379009
C      1.35021076     1.95471111    -0.00340574
O      2.65225003     1.32953424     0.05751965
C      2.96636308     2.75089306     0.00524412
C      1.79739137     3.11112919    -0.97149802
N      1.18025693     4.16102816    -0.10191229
C      1.74844741     3.19021464     0.88501132
H     -0.81941845     1.81902365    -0.05458082
H      4.01296532     3.05639741     0.01982345
H      1.77272820     3.12199196    -2.06108724
H      1.74006794     5.01655761    -0.12359830
H      1.66656734     3.29363521     1.96692299
      12
Molecule      17168 -1219.46927158   O=CC12OC3C1OC23
O      0.03055269    -0.05437887     0.05096592
C      0.07756730     1.14644410    -0.00413781
C      1.33429711     1.93938060    -0.00404029
O      2.64320856     1.33184896     0.06283070
C      2.96415837     2.74970403     0.00603880
C      1.78948995     3.11570413    -0.95460569
O      1.25999045     4.17126666    -0.11049582
C      1.73616987     3.20035166     0.85786288
H     -0.83403497     1.78074108    -0.05964289
H      4.00831471     3.05711830     0.02239349
H      1.73272510     3.21273952    -2.03789936
H      1.61623716     3.39772432     1.92220464
      20
Molecule      17169 -1922.38027839   CCC12CC3C1CC23
C     -0.07719599     1.53862287     0.02105810
C      0.08035649     0.01380868    -0.03305600
C      0.80093554    -0.46537572    -1.26754753
C      2.23763448    -0.13217208    -1.73668708
C      1.69677205    -1.08263645    -2.81849191
C      0.91375581    -1.95232412    -1.77839664
C     -0.39930591    -1.86027235    -2.58063251
C      0.25495909    -0.47506647    -2.74978150
H      0.89717644     2.03788254     0.00390574
H     -0.65322287     1.90639024    -0.83465032
H     -0.59567555     1.85035332     0.93286654
H      0.62799878    -0.33037310     0.85469547
H     -0.90830171    -0.46149620     0.01608776
H      2.43412642     0.90152538    -2.04174610
H      3.05645023    -0.50819768    -1.11270739
H      2.18777336    -1.45467726    -3.71910686
H      1.32049878    -2.79150728    -1.20991954
H     -0.46871074    -2.48215670    -3.47922793
H     -1.33558127    -1.90573261    -2.01492078
H     -0.09904524     0.39320250    -3.30941641
      19
Molecule      17170 -1793.48732341   CCC12CC3C1CN23
C     -0.04125280     1.51356255     0.05638905
C     -0.07391064    -0.01799377    -0.01423084
C     -1.47224202    -0.56577091    -0.08941202
C     -2.57602540    -0.27609886    -1.12077331
C     -3.22899313    -1.13824938    -0.04229049
C     -1.97231610    -2.02691645     0.18092784
C     -2.04654926    -1.71833044     1.67068869
N     -2.49011401    -0.37856240     1.09120504
H      0.98540429     1.87967276     0.14886452
H     -0.47642303     1.96118206    -0.84291783
H     -0.61478983     1.86936390     0.91687428
H      0.48509597    -0.37007519    -0.89126853
H      0.43186843    -0.44244195     0.86230868
H     -2.92230196     0.75919549    -1.18495367
H     -2.45529668    -0.72590141    -2.11013726
H     -4.27379856    -1.42566696     0.08838634
H     -1.68980078    -2.94275352    -0.35085890
H     -2.82703471    -2.21266896     2.25894457
H     -1.11623700    -1.66715663     2.24541198
      18
Molecule      17171 -1728.74277893   CCC12CC3C1OC23
C     -0.09588343     1.54492040     0.02946882
C      0.09171629     0.02364401    -0.02323036
C      0.82693743    -0.44482619    -1.24868945
C      2.25785382    -0.12876016    -1.75414224
C      1.71845406    -1.08760429    -2.83630914
C      0.90029830    -1.91128459    -1.79848415
O     -0.35990580    -1.82819513    -2.53062429
C      0.27083029    -0.52532367    -2.71581388
H      0.86763023     2.06519004     0.03318472
H     -0.66426599     1.90268724    -0.83554581
H     -0.63900124     1.84243475     0.93134098
H      0.63156549    -0.31312749     0.87152295
H     -0.88483283    -0.47649505    -0.00569343
H      2.45342422     0.90062169    -2.06824027
H      3.08382751    -0.50020103    -1.13997961
H      2.19427488    -1.46817773    -3.73941470
H      1.14866532    -2.84040928    -1.28465186
H     -0.24249334     0.22485735    -3.31777198
      19
Molecule      17172 -1792.07479960   CCC12CN3C1CC23
C     -0.00462748     1.55589190    -0.06256585
C     -0.03138782     0.02685086     0.05954189
C      0.69751438    -0.48026519     1.28021313
C      0.44700468    -0.21604195     2.76598206
N      1.64851814    -1.14828105     2.85957550
C      1.10733828    -1.94715373     1.64398462
C      2.46298609    -1.87076419     0.93580359
C      2.23814840    -0.49941532     1.57899103
H      1.02240545     1.92814349    -0.13977123
H     -0.54974189     1.89136703    -0.94970840
H     -0.46423063     2.03083485     0.81051222
H     -1.07182798    -0.32261661     0.09737324
H      0.40942444    -0.42521395    -0.83877800
H      0.64438230     0.78756559     3.15882642
H     -0.46184930    -0.63003132     3.21785552
H      0.44446190    -2.80102402     1.80133220
H      3.26371556    -2.47698594     1.36734372
H      2.46182461    -1.91897967    -0.15576519
H      2.91291708     0.35533886     1.66164867
      18
Molecule      17173 -1666.11607890   CCC12NC3C1NC23
C     -0.06083631     1.53981896     0.00533400
C      0.09614195     0.01490791    -0.04248783
C      0.78272048    -0.47204959    -1.28401805
N      2.20857320    -0.15280423    -1.65418061
C      1.72989764    -1.01994742    -2.77841700
C      0.91859504    -1.93444095    -1.81168864
N     -0.37958446    -1.85106032    -2.55912486
C      0.25064276    -0.50598574    -2.76437580
H      0.91280403     2.04046175    -0.01692410
H     -0.64758544     1.90468191    -0.84436139
H     -0.57131911     1.85112672     0.92128480
H      0.66694813    -0.32882271     0.82878425
H     -0.88592256    -0.47027976     0.00428896
H      2.28056987     0.81853998    -1.97016985
H      2.35441111    -1.30461567    -3.62772159
H      1.25254587    -2.81686686    -1.26538285
H     -0.32306767    -2.40124220    -3.42043707
H     -0.20965085     0.29376521    -3.34944906
      17
Molecule      17174 -1599.75632505   CCC12NC3C1OC23
C     -0.06097816     1.55252562     0.00995853
C      0.10609246     0.02821208    -0.02562012
C      0.78355472    -0.46602897    -1.26836572
N      2.20183767    -0.14445259    -1.66318327
C      1.73119943    -1.02526067    -2.78034028
C      0.91943430    -1.92639298    -1.81061540
O     -0.31079992    -1.88350740    -2.59057971
C      0.24519266    -0.54609831    -2.74775487
H      0.90938551     2.05874948    -0.02092873
H     -0.65397070     1.90639888    -0.84003848
H     -0.56937113     1.86777284     0.92553887
H      0.68491905    -0.30502570     0.84428248
H     -0.87305065    -0.46270230     0.03413705
H      2.26843783     0.82401492    -1.98683890
H      2.34952534    -1.31236148    -3.63068054
H      1.19504010    -2.84743983    -1.29901165
H     -0.29006467     0.17891209    -3.36371872
      18
Molecule      17175 -1731.23838409   CCC12OC3C1CC23
C     -0.05933800     1.55651657     0.07138151
C      0.00483232     0.02458837     0.08584167
C      0.78367247    -0.50732385     1.24894853
O      0.32588270    -0.19053733     2.60862766
C      1.51581041    -1.00567425     2.80133100
C      1.21975930    -1.96896908     1.61304089
C      2.62907141    -1.77103574     1.01486312
C      2.30829047    -0.38480598     1.61315063
H      0.93884775     1.99183265    -0.04090122
H     -0.67868629     1.91413243    -0.75610985
H     -0.48366968     1.93020148     1.00700465
H     -1.00774841    -0.39508549     0.13008413
H      0.46185970    -0.35275015    -0.83767175
H      1.83965150    -1.22765707     3.81769734
H      0.57923252    -2.85106447     1.63241990
H      3.44147946    -2.32937583     1.48807646
H      2.71396102    -1.82927851    -0.07385598
H      2.90428593     0.52771809     1.63462993
      17
Molecule      17176 -1601.29748830   CCC12OC3C1NC23
C     -0.04674276     1.54557380    -0.04328517
C     -0.07826986     0.01248963    -0.03921048
C     -1.46716279    -0.53596194     0.02008250
O     -2.42214885    -0.22561995    -1.04871432
C     -3.18988691    -1.06605485    -0.14440275
C     -1.98942688    -1.99594577     0.22236724
N     -2.09865445    -1.80703475     1.70626267
C     -2.54689301    -0.48646840     1.15515940
H      0.97966480     1.91310367    -0.12925825
H     -0.62549969     1.94167985    -0.88208661
H     -0.47321628     1.95046926     0.88008795
H      0.41002913    -0.37868948    -0.94011176
H      0.46966568    -0.38781692     0.82197591
H     -4.22730440    -1.29584067    -0.39182262
H     -1.65139455    -2.91771184    -0.25278742
H     -2.90112954    -2.32759163     2.06901036
H     -2.86377533     0.35570182     1.77130373
      16
Molecule      17177 -1534.40686143   CCC12OC3C1OC23
C     -0.04321515     1.55958690    -0.03687734
C     -0.06714148     0.02624144    -0.05757225
C     -1.45183280    -0.53006017     0.01527075
O     -2.42773117    -0.20719566    -1.02860913
C     -3.19394423    -1.06285924    -0.13986959
C     -1.99274194    -1.98930097     0.21710618
O     -2.15810109    -1.85086884     1.65646620
C     -2.52643441    -0.53210990     1.16362293
H      0.98056937     1.93294983    -0.12682223
H     -0.63191786     1.96627181    -0.86345931
H     -0.46239188     1.94722262     0.89717428
H      0.40950534    -0.34856629    -0.97148231
H      0.49735234    -0.38450569     0.78833504
H     -4.23224970    -1.28615449    -0.38119015
H     -1.66630158    -2.94480842    -0.19313140
H     -2.83443035     0.23516802     1.87350777
      18
Molecule      17178 -1731.62367490   COC12CC3C1CC23
C     -0.02029382     1.35627126     0.04841587
O     -0.08174835    -0.05433714    -0.05988503
C     -1.36079486    -0.55929740    -0.06127319
C     -2.50427306    -0.33609063    -1.07711566
C     -3.04932230    -1.35872376    -0.05791360
C     -1.66391026    -2.07843059     0.09857626
C     -1.70962276    -1.98931687     1.63828870
C     -2.35531788    -0.67051581     1.16510211
H      1.03635004     1.63187812     0.04147925
H     -0.52315165     1.84984769    -0.79471966
H     -0.47722791     1.70943746     0.98356749
H     -2.98635869     0.64681399    -1.08812081
H     -2.33304480    -0.69874703    -2.09584409
H     -4.02131468    -1.84658314    -0.03760442
H     -1.28014693    -2.87165788    -0.54468306
H     -2.36521742    -2.69981612     2.15133563
H     -0.74771756    -1.90974670     2.15203424
H     -2.76869556     0.15245536     1.75036864
      16
Molecule      17179 -1535.95178975   COC12CC3C1OC23
C     -0.00404070     1.38019092    -0.00203905
O     -0.03674807    -0.03283166     0.11538195
C      0.62323260    -0.51930228     1.20745258
C      0.34049109    -0.30249575     2.71721535
C      1.50777306    -1.31127294     2.70147255
C      0.99932920    -2.01677444     1.40475570
O      2.27788071    -1.92813173     0.71297547
C      2.18070107    -0.67487035     1.44828914
H      1.02622795     1.75078536    -0.09237154
H     -0.55585849     1.63579300    -0.90840801
H     -0.48136723     1.86834047     0.85848254
H      0.56024658     0.68574305     3.13000760
H     -0.61902442    -0.67212204     3.08882926
H      2.02416963    -1.78800493     3.53005348
H      0.38989324    -2.91148816     1.28310449
H      2.99773780     0.04268776     1.38039940
      17
Molecule      17180 -1602.77150805   COC12CN3C1CC23
C      0.00407613     1.37967921     0.03645928
O     -0.04627985    -0.03358699    -0.06617630
C     -1.32183354    -0.54936249    -0.05207928
C     -2.49644082    -0.36229114    -1.01337044
N     -3.05503639    -1.38875011    -0.03331302
C     -1.65703182    -2.05459157     0.08495745
C     -1.72583834    -2.02348296     1.61564958
C     -2.33179372    -0.69627303     1.14660213
H      1.05745695     1.66515445     0.01103822
H     -0.51716889     1.86524368    -0.79996616
H     -0.44031622     1.73158010     0.97797842
H     -3.04348856     0.58569321    -1.00327472
H     -2.39480252    -0.74477434    -2.03405766
H     -1.37459647    -2.85905136    -0.59574888
H     -2.41706918    -2.73062711     2.08053614
H     -0.77404206    -1.97013856     2.14729632
H     -2.83882877     0.08765274     1.71133805
      18
Molecule      17181 -1732.40115913   OCC12CC3C1CC23
O     -0.07914423     1.41277712     0.12176011
C     -0.04560095    -0.00103050    -0.03413014
C     -1.46034198    -0.49756301    -0.05056708
C     -2.57901266    -0.17127235    -1.06160232
C     -3.23924771    -1.12978349    -0.05330627
C     -1.93594151    -1.98806102     0.10810913
C     -1.98039723    -1.89509292     1.64662374
C     -2.46493367    -0.51437934     1.16240080
H      0.82468678     1.73903687     0.08348608
H      0.45418696    -0.28581551    -0.97487111
H      0.50872086    -0.48229004     0.78873725
H     -2.93907290     0.86161799    -1.07425348
H     -2.44221930    -0.54596839    -2.08224348
H     -4.26004551    -1.51426345    -0.02955074
H     -1.63709324    -2.82386465    -0.52831776
H     -2.71992931    -2.52401838     2.15284819
H     -1.02413928    -1.93191153     2.17859094
H     -2.76943861     0.35736941     1.74275853
      16
Molecule      17182 -1538.61744997   OCC12CC3C1OC23
O     -0.06430812     1.42280594     0.14125663
C     -0.03882640     0.01129045    -0.03089296
C     -1.45471981    -0.47202943    -0.07530727
C     -2.60056589    -0.15800456    -1.06315598
C     -3.26428366    -1.12668918    -0.05920494
C     -1.94771932    -1.94184180     0.13197002
O     -1.95509224    -1.86323582     1.58814326
C     -2.44106125    -0.56102059     1.13730556
H      0.84417677     1.73287402     0.19933900
H      0.48205110    -0.26922338    -0.96100116
H      0.47205627    -0.49262024     0.80473159
H     -2.96649397     0.87134803    -1.06777586
H     -2.47629479    -0.52517116    -2.08622848
H     -4.28091851    -1.51656530    -0.02363331
H     -1.61697041    -2.86565087    -0.34386976
H     -2.70013485     0.19193665     1.88042700
      17
Molecule      17183 -1601.78569067   OCC12CN3C1CC23
O     -0.06121505     1.42887532     0.09656707
C     -0.00832321     0.01720059    -0.06295704
C     -1.42136137    -0.49433635    -0.05278479
C     -2.57989018    -0.20592512    -1.00198435
N     -3.25854197    -1.16024448    -0.02352762
C     -1.93291954    -1.96301358     0.09516160
C     -1.99294988    -1.91533650     1.62491894
C     -2.43659488    -0.53333810     1.13688936
H      0.83473417     1.77256103     0.03403286
H      0.47538800    -0.26192204    -1.01357958
H      0.56664044    -0.46009534     0.74813882
H     -3.00801206     0.80092689    -0.99947460
H     -2.52171211    -0.59887690    -2.02335853
H     -1.73948751    -2.80289206    -0.57586353
H     -2.76707557    -2.52969284     2.09181840
H     -1.04625665    -1.97617231     2.16717176
H     -2.83172651     0.31732909     1.69385038
      16
Molecule      17184 -1477.38633100   OCC12NC3C1NC23
O      0.43521212     0.41148217     0.83843677
C     -0.21726044     0.28319339    -0.41221282
C     -1.54339131    -0.40378684    -0.26036747
N     -2.56550837    -0.64213967    -1.33186692
C     -3.18067483    -1.24715910    -0.10224372
C     -1.80759320    -1.80435332     0.37730569
N     -1.86109553    -1.21785765     1.75848316
C     -2.57560571    -0.20841193     0.90451459
H      0.00054384    -0.18604033     1.46532315
H     -0.36417280     1.28814528    -0.83422398
H      0.40112745    -0.27870234    -1.13012140
H     -3.03853391     0.23495052    -1.56737486
H     -4.15899762    -1.73123793    -0.09707960
H     -1.33159452    -2.75472166     0.13767215
H     -2.51632289    -1.73181462     2.35198644
H     -3.00245631     0.71663223     1.29638686
      15
Molecule      17185 -1409.59522805   OCC12NC3C1OC23
O     -0.11647337     1.42590375     0.09882146
C     -0.05256080     0.01899049    -0.09845955
C     -1.45154068    -0.50134849    -0.05821742
N     -2.50095850    -0.20592704    -1.08863568
C     -3.22509086    -1.06965881    -0.09969397
C     -1.96939500    -1.96054590     0.13088520
O     -2.02066898    -1.88776693     1.58364400
C     -2.44631037    -0.55943257     1.15560994
H      0.77131359     1.78334786     0.00516136
H      0.40081503    -0.23395708    -1.06873741
H      0.52635949    -0.48113549     0.69369389
H     -2.80359845     0.76698026    -1.00205588
H     -4.26903976    -1.36638066    -0.19798656
H     -1.65981915    -2.88827368    -0.34826203
H     -2.69787360     0.18670541     1.90981781
      16
Molecule      17186 -1542.09071488   OCC12OC3C1CC23
O     -0.00185518     1.40938585    -0.04621777
C     -0.00079238    -0.00621222    -0.04205984
C     -1.39584935    -0.53883314     0.06112541
O     -2.32451094    -0.14027739    -1.00723042
C     -3.12263140    -0.95575690    -0.09775222
C     -1.98389520    -1.98079788     0.20432381
C     -2.16576086    -1.82548364     1.73021670
C     -2.46327021    -0.40614527     1.20058574
H     -0.66904888     1.67890174    -0.68884791
H      0.47377924    -0.41612856    -0.94810715
H      0.59008197    -0.33016442     0.82147450
H     -4.17214854    -1.12632033    -0.33492208
H     -1.71795900    -2.85438010    -0.39076914
H     -3.00565261    -2.36455592     2.17633802
H     -1.27008578    -1.94203334     2.34605543
H     -2.73012138     0.50563655     1.73325037
      15
Molecule      17187 -1411.72499519   OCC12OC3C1NC23
O      0.01696946     1.38283007     0.02601023
C      0.00088474    -0.03278062     0.00676868
C     -1.39998968    -0.55281253     0.05282030
O     -2.30780442    -0.15680831    -1.02895758
C     -3.14498881    -0.97023334    -0.15607734
C     -2.00639554    -1.98166720     0.20930984
N     -2.13407486    -1.81786019     1.69384526
C     -2.49049550    -0.45961341     1.16686788
H     -0.58533878     1.67618041    -0.66763639
H      0.50826253    -0.43570712    -0.88424902
H      0.54212564    -0.38048126     0.89212101
H     -4.18866028    -1.13113770    -0.42960879
H     -1.71542523    -2.90983984    -0.28341999
H     -2.97220517    -2.29740924     2.03113248
H     -2.75632496     0.39186939     1.79250999
      14
Molecule      17188 -1344.56516676   OCC12OC3C1OC23
O      0.02281265     1.39701826     0.01285576
C      0.00998076    -0.01759554    -0.03525244
C     -1.38732567    -0.54358273     0.03948524
O     -2.32493331    -0.13917938    -1.01158532
C     -3.15456483    -0.96117492    -0.14319199
C     -2.01463729    -1.96905234     0.20910580
O     -2.18853139    -1.84336018     1.64661198
C     -2.46678537    -0.49434854     1.17424184
H     -0.58350403     1.70500516    -0.67080107
H      0.49450644    -0.40253938    -0.94648202
H      0.57766716    -0.37968391     0.82788091
H     -4.20155959    -1.11497074    -0.40022964
H     -1.74349464    -2.93483225    -0.21600950
H     -2.72286848     0.28356847     1.89160277
      20
Molecule      17189 -1920.82844747   CC1C2CC1C21CC1
C     -0.18133911     1.55393378    -0.00380060
C      0.04150480     0.04894939     0.02427064
C      1.22188660    -0.63021923    -0.75591998
C      2.19416323    -0.10951791     0.34831516
C      0.94004550    -0.63700415     1.11297895
C      0.99376774    -1.84727113     0.16097271
C      0.15172697    -3.06670802     0.02954738
C      1.66276771    -3.17175642     0.25704706
H      0.73352032     2.13501916     0.13431271
H     -0.62286743     1.85548661    -0.96040917
H     -0.88266259     1.84963899     0.78467929
H     -0.91274509    -0.46903608    -0.12148958
H      1.38539102    -0.63854078    -1.83554508
H      3.11412953    -0.68227714     0.48495916
H      2.39101903     0.96257072     0.38191817
H      0.77788736    -0.65314572     2.19272049
H     -0.50063046    -3.34746247     0.85102121
H     -0.22906459    -3.34091092    -0.94974966
H      2.27303014    -3.51489034    -0.57305291
H      2.00144083    -3.52144076     1.22774207
      18
Molecule      17190 -1735.62844033   CC1C2CC1C21CO1
C     -0.12441509     1.58867554     0.00907690
C      0.02688175     0.07509369     0.02425705
C      1.17345659    -0.64029961    -0.77457799
C      2.17103228    -0.18080825     0.34008219
C      0.89419572    -0.64922449     1.11404520
C      0.89178420    -1.83828913     0.14309156
C      0.19079575    -3.10686857     0.03344684
O      1.62610900    -3.02951193     0.24604250
H      0.81703614     2.12422016     0.14949985
H     -0.55313734     1.91712634    -0.94404860
H     -0.80906094     1.90912013     0.80199288
H     -0.95378394    -0.39276018    -0.12294212
H      1.33161709    -0.64471411    -1.85327115
H      3.06241111    -0.79694480     0.46896539
H      2.41643237     0.87995966     0.38139874
H      0.73341981    -0.66381772     2.19226313
H     -0.37572436    -3.49946572     0.87673907
H     -0.10689558    -3.49087212    -0.94130516
      18
Molecule      17191 -1726.86087803   CC1C2OC1C21CC1
C     -0.09516345     1.56570592    -0.00076047
C     -0.01503264     0.05122341     0.01016482
C      1.23789737    -0.64753059    -0.60186143
O      2.04883354    -0.13819975     0.53473213
C      0.79447791    -0.65843061     1.13876434
C      0.92508334    -1.89134413     0.23748837
C      0.13075810    -3.13352577     0.02744136
C      1.61159109    -3.19394771     0.40428005
H      0.87443434     2.00099389     0.24885824
H     -0.40038559     1.93197585    -0.98704206
H     -0.83598316     1.92126784     0.72369082
H     -0.96790224    -0.42846461    -0.23557938
H      1.66544521    -0.56731831    -1.60251972
H      0.69094316    -0.59127288     2.22288576
H     -0.59611969    -3.42151286     0.78051718
H     -0.14640907    -3.41059938    -0.98489185
H      2.31535120    -3.51147146    -0.35834303
H      1.86573890    -3.52242534     1.40687813
      17
Molecule      17192 -1602.62027826   CC1C2OC1C21CN1
C     -0.06906411     1.57736445     0.01445529
C     -0.02536694     0.06134843     0.02179592
C      1.20461812    -0.65664990    -0.61373264
O      2.04039857    -0.17450720     0.51493022
C      0.78165579    -0.66171539     1.14239735
C      0.87148655    -1.89314233     0.23186495
C      0.14430778    -3.15010992     0.00723486
N      1.56845941    -3.12713862     0.45407471
H      0.91376905     1.98911079     0.25149470
H     -0.37951845     1.95298191    -0.96648575
H     -0.79058748     1.94782895     0.75051551
H     -0.99324614    -0.39391984    -0.21305415
H      1.61888706    -0.57795509    -1.62026062
H      0.69824375    -0.59349992     2.22667973
H     -0.55312516    -3.53548180     0.74594999
H     -0.07608959    -3.43975752    -1.01774697
H      2.19561653    -3.34543507    -0.31618548
      16
Molecule      17193 -1539.61581754   CC1C2OC1C21CO1
C     -0.04492494     1.58740350     0.01516889
C     -0.02317662     0.07071506     0.00952805
C      1.20520146    -0.65348697    -0.62199532
O      2.03127026    -0.19812169     0.52661409
C      0.76037611    -0.66641251     1.13864100
C      0.83956226    -1.88842948     0.21311820
C      0.15726874    -3.16053029     0.03139620
O      1.56192058    -3.06245476     0.38700195
H      0.94074932     1.98284863     0.26711162
H     -0.33766575     1.97406790    -0.96666871
H     -0.77022921     1.96149711     0.74537374
H     -0.99625714    -0.36665994    -0.23953253
H      1.63469465    -0.57154132    -1.61996415
H      0.66404742    -0.59974119     2.22187553
H     -0.48834466    -3.55406089     0.81461106
H     -0.03751186    -3.54096310    -0.96982263
      18
Molecule      17194 -1663.03124235   CN1C2CC1C21CN1
C      0.06360356     1.47290702    -0.30670314
N      0.03540431     0.03700786    -0.03281493
C     -1.04221789    -0.50255730     0.89385359
C     -0.11796387    -1.74192536     1.06749725
C      0.78061324    -0.48059995     1.18956404
C     -0.31145124     0.10839053     2.10902042
C     -0.49018126     1.29336897     2.95769114
N     -0.48726561    -0.07847297     3.53692276
H      1.02895178     1.71583473    -0.76329197
H     -0.71370336     1.69826806    -1.04475594
H     -0.08248012     2.13286380     0.55856311
H     -2.10173238    -0.47075770     0.63082534
H     -0.25000874    -2.33973935     1.96937994
H      0.03453288    -2.32935631     0.16219244
H      1.86616025    -0.42202833     1.27583014
H      0.35979515     1.90662117     3.24583496
H     -1.43354570     1.83242923     2.90375717
H     -1.43891270    -0.36956600     3.74984148
      17
Molecule      17195 -1601.43993295   CN1C2CC1C21CO1
C      0.05110782     1.46810484    -0.32098327
N      0.03402486     0.03383648    -0.03252427
C     -1.04539851    -0.50522240     0.89238906
C     -0.11108760    -1.73298306     1.08946405
C      0.78748205    -0.46735176     1.18908026
C     -0.31184830     0.13085351     2.09184059
C     -0.47958107     1.26765675     2.98321264
O     -0.52917505    -0.09531234     3.46345040
H      1.01490789     1.71476454    -0.77838576
H     -0.72782591     1.67864301    -1.06118894
H     -0.10197522     2.13709328     0.53690982
H     -2.10273368    -0.48512057     0.62640960
H     -0.24648109    -2.31578379     2.00027696
H      0.04635142    -2.33319726     0.19344591
H      1.87303292    -0.40296776     1.26996234
H      0.38692084     1.84126674     3.30985593
H     -1.42720049     1.80382389     3.01625541
      18
Molecule      17196 -1735.89450435   OC1C2CC1C21CC1
O      0.22976310     1.38203445    -0.18882618
C      0.05313079     0.00428188    -0.02667739
C      0.00490413    -0.66211074     1.39135793
C     -1.44446224    -0.09631085     1.53792481
C     -1.37205130    -0.64053519     0.07476056
C     -0.64558439    -1.85774006     0.67356177
C     -0.08562554    -3.09693796     0.06757449
C     -1.14199724    -3.16839671     1.17116863
H     -0.34729373     1.85087795     0.42238807
H      0.72780867    -0.47299434    -0.74010682
H      0.79119916    -0.68874248     2.14771147
H     -2.10591325    -0.63323637     2.22090249
H     -1.55954015     0.98385410     1.67598078
H     -2.16310452    -0.64246189    -0.67708475
H     -0.38854934    -3.37324964    -0.93776469
H      0.92755049    -3.39391689     0.32075469
H     -0.82410994    -3.51267700     2.15057955
H     -2.14015293    -3.49193374     0.89217173
      17
Molecule      17197 -1612.32533971   OC1C2CC1C21CN1
O     -0.02746280     1.44982805    -0.05684247
C      0.01590041     0.04786849     0.00846391
C     -0.02085431    -0.66341404     1.40817939
C     -1.49307282    -0.14869975     1.53630282
C     -1.36847141    -0.65004748     0.05907657
C     -0.60874718    -1.85473438     0.63919505
C     -0.05222712    -3.10144249     0.09816773
N     -1.16144238    -3.10758784     1.10260749
H      0.86059063     1.78428409     0.10123479
H      0.73352712    -0.36930090    -0.70982098
H      0.75871331    -0.67934642     2.17266963
H     -2.15355857    -0.72786496     2.18372226
H     -1.61497445     0.92504040     1.66711343
H     -2.13425088    -0.65267752    -0.71567897
H     -0.33834096    -3.46166931    -0.88649513
H      0.93673108    -3.41692314     0.42280059
H     -0.79096120    -3.34766119     2.01966803
      16
Molecule      17198 -1549.44136080   OC1C2CC1C21CO1
O      0.18475263     1.42469940    -0.14801857
C      0.05837670     0.03868323    -0.03686544
C      0.04544138    -0.66960492     1.36300586
C     -1.42893912    -0.16366612     1.52811450
C     -1.34995444    -0.64850682     0.03958316
C     -0.57725445    -1.84745468     0.60326964
C     -0.12137890    -3.13395777     0.10207822
O     -1.11672661    -3.01993950     1.15337917
H     -0.40490117     1.85354121     0.48047375
H      0.74834199    -0.38378245    -0.77108821
H      0.83517965    -0.69340822     2.11300019
H     -2.06824810    -0.74567074     2.19291173
H     -1.57826625     0.90558572     1.70261236
H     -2.14086972    -0.64841005    -0.70954827
H     -0.49745039    -3.52119858    -0.84361333
H      0.83655491    -3.54138603     0.42158188
      16
Molecule      17199 -1486.51596627   OC1C2NC1C21CN1
O      0.12510440     1.43239222    -0.07895624
C      0.07622881     0.04809923    -0.05813934
C      0.03615576    -0.68118872     1.32673339
N     -1.36495962    -0.07779815     1.46852173
C     -1.31707401    -0.65435691     0.05132674
C     -0.57694494    -1.88031433     0.59710654
C     -0.09034789    -3.16487018     0.07712775
N     -1.16397587    -3.09771248     1.11690621
H     -0.51461980     1.71310019     0.59345118
H      0.77108596    -0.34515720    -0.80064734
H      0.76251129    -0.65401900     2.14082403
H     -1.94337170    -0.68154692     2.05806997
H     -2.17267796    -0.60152452    -0.62164940
H     -0.42315969    -3.53612908    -0.88813435
H      0.89594073    -3.50825940     0.37930789
H     -0.76935324    -3.32882973     2.02633077
      15
Molecule      17200 -1423.80894503   OC1C2NC1C21CO1
O      0.10571866     1.44891906    -0.06460924
C      0.08116434     0.06419083    -0.06271554
C      0.05278237    -0.67973992     1.31424507
N     -1.36078991    -0.10605580     1.45836637
C     -1.30483107    -0.65742324     0.02975387
C     -0.54585020    -1.87436644     0.56631276
C     -0.12547353    -3.18748291     0.09917907
O     -1.11461969    -3.01872849     1.14757083
H     -0.53368787     1.71066276     0.61574669
H      0.78324333    -0.30509035    -0.81117535
H      0.77485489    -0.65157345     2.12988871
H     -1.92600935    -0.72433366     2.04502161
H     -2.15844856    -0.60335897    -0.64542808
H     -0.51352821    -3.58712472    -0.83620414
H      0.82281329    -3.60910561     0.42815932
      16
Molecule      17201 -1543.27545276   OC1C2OC1C21CC1
O      0.14657125     1.40947675    -0.10198830
C      0.09238451     0.02583389    -0.07153405
C      0.00814548    -0.67994473     1.31982493
O     -1.36289029    -0.09676974     1.45530798
C     -1.30636318    -0.65599647     0.06885531
C     -0.61514572    -1.89351553     0.63519023
C     -0.08068527    -3.15625313     0.04941501
C     -1.13293385    -3.18286963     1.15463339
H     -0.48895975     1.69610192     0.57130820
H      0.78674552    -0.38053413    -0.80894077
H      0.66765641    -0.61737925     2.18587168
H     -2.20252736    -0.56508561    -0.54558036
H     -0.38974860    -3.43523427    -0.95282877
H      0.93008057    -3.45928650     0.30311456
H     -0.82176210    -3.50402747     2.14316640
H     -2.14156842    -3.48004274     0.88722077
      15
Molecule      17202 -1418.23854347   OC1C2OC1C21CN1
O      0.12248084     1.42497063    -0.08373966
C      0.08551276     0.04102040    -0.08188827
C      0.03248586    -0.68663759     1.30128055
O     -1.34438766    -0.12861805     1.46330930
C     -1.30544611    -0.65521848     0.06152608
C     -0.58748307    -1.89286472     0.59710955
C     -0.07574393    -3.16833047     0.07421479
N     -1.15803659    -3.11273700     1.09725630
H     -0.51194740     1.69238973     0.59833201
H      0.77647737    -0.33984322    -0.83624744
H      0.70443294    -0.62654831     2.15813813
H     -2.21182815    -0.56358009    -0.53520326
H     -0.39135441    -3.54057544    -0.89634000
H      0.91776924    -3.48641439     0.38133906
H     -0.79689146    -3.33928230     2.02057315
      14
Molecule      17203 -1354.59088554   OC1C2OC1C21CO1
O      0.11303535     1.43465397    -0.07327398
C      0.09562005     0.05089546    -0.07931582
C      0.04042006    -0.68127780     1.30160785
O     -1.34915569    -0.14690090     1.44695262
C     -1.29263491    -0.65900352     0.04261550
C     -0.55821841    -1.88800577     0.57868187
C     -0.10902302    -3.17964430     0.08020791
O     -1.09919231    -3.04419012     1.13102352
H     -0.52624612     1.69213086     0.60817653
H      0.79899967    -0.31410314    -0.83053062
H      0.69898017    -0.61729208     2.16637234
H     -2.19223172    -0.56898104    -0.56420780
H     -0.49002725    -3.56408413    -0.86410771
H      0.84851865    -3.58645256     0.40006889
      20
Molecule      17204 -1939.40272775   C1CC11CC2CCC12
C     -0.35552834     1.34692169     0.13674970
C      1.09895636     0.97132554    -0.03138370
C      0.04604225    -0.09615044     0.02921958
C     -0.07357890    -1.19043842     1.10599154
C     -0.49993778    -2.19614429     0.00266523
C     -2.02293471    -2.22733719    -0.30417486
C     -1.82972945    -1.16667722    -1.43136442
C     -0.31823317    -1.07874456    -1.09367757
H     -0.68074801     1.71627958     1.10450435
H     -0.86598661     1.80240525    -0.70658310
H      1.56959399     1.17179277    -0.98917019
H      1.76054454     1.08489854     0.82231018
H      0.88307045    -1.43792043     1.57717533
H     -0.81241116    -1.01991929     1.89683898
H      0.02741503    -3.15013803    -0.02551996
H     -2.38316095    -3.19282060    -0.66795743
H     -2.66203294    -1.92243635     0.52998798
H     -2.02314296    -1.56805015    -2.42964800
H     -2.38981878    -0.23347415    -1.32405412
H      0.38877101    -1.15357443    -1.92274645
      18
Molecule      17205 -1751.57220092   C1CC11CC2COC12
C     -0.32129999     1.35777983     0.00201157
C      1.12982539     0.94308995    -0.03237508
C      0.04464365    -0.09439177     0.03060380
C     -0.19141108    -1.13180831     1.14665660
C     -0.52617429    -2.18907824     0.05645929
C     -1.97733900    -2.15504772    -0.45727711
O     -1.66768207    -1.14430454    -1.44574703
C     -0.27911931    -1.12416924    -1.05227784
H     -0.70343235     1.80047337     0.91646176
H     -0.77414389     1.74451547    -0.90482089
H      1.67465388     1.05374321    -0.96506653
H      1.73135670     1.10249568     0.85731301
H      0.70878321    -1.37058170     1.72052717
H     -1.00307508    -0.91496876     1.84886134
H     -0.02757971    -3.15556072     0.10612788
H     -2.32150718    -3.08119275    -0.93471047
H     -2.73720986    -1.82058076     0.26117779
H      0.39501255    -1.21765619    -1.90909070
      18
Molecule      17206 -1751.52639273   C1CC11CC2OCC12
C     -0.24788856     1.41054353     0.07845826
C      1.17593771     0.91905398    -0.04888706
C      0.04296189    -0.06127681     0.02972658
C     -0.17061633    -1.11362539     1.13760217
C     -0.63390529    -2.10908849     0.04675904
O     -2.05477145    -2.05635264    -0.19250437
C     -1.88384253    -1.15241925    -1.31042234
C     -0.36803123    -1.05316184    -1.06807229
H     -0.56051886     1.83640903     1.02651565
H     -0.70815674     1.87319227    -0.78927253
H      1.67698542     1.04818430    -1.00337568
H      1.82943067     1.01060283     0.81331640
H      0.75349530    -1.41100746     1.64410272
H     -0.93903433    -0.89618057     1.88415918
H     -0.24945601    -3.13201998     0.06434036
H     -2.16367211    -1.63598724    -2.25553195
H     -2.46161627    -0.22732913    -1.19338696
H      0.30299897    -1.19057088    -1.91610254
      17
Molecule      17207 -1625.52813894   C1CC11NC2COC12
C     -0.27739110     1.36447308     0.06266594
C      1.16358571     0.89855862    -0.04470703
C      0.04018042    -0.09226316    -0.00042190
N     -0.20990807    -1.07037802     1.08636098
C     -0.50142424    -2.12299459     0.07233338
C     -1.98595863    -2.15195502    -0.33397985
O     -1.76812223    -1.14852379    -1.36089403
C     -0.35691561    -1.09826815    -1.07945667
H     -0.60802799     1.75345034     1.01971442
H     -0.74431574     1.82444093    -0.80165009
H      1.69081715     1.03951474    -0.98354343
H      1.79108879     0.99154016     0.83694969
H      0.63788683    -1.27961795     1.60465897
H      0.03999990    -3.06340777     0.17126664
H     -2.33352164    -3.09445449    -0.77538526
H     -2.68165569    -1.81809046     0.44277393
H      0.25743932    -1.17747416    -1.98018927
      18
Molecule      17208 -1753.35495532   C1CC11OC2CCC12
C     -0.25301206     1.34294032     0.20427745
C      1.17903348     0.87900769    -0.04434089
C      0.04867506    -0.09586710    -0.04877247
O     -0.07719156    -1.09075362     0.97589762
C     -0.45535090    -2.08801509    -0.00104611
C     -1.98613547    -2.22888094    -0.15866903
C     -1.96016467    -1.15149345    -1.29020756
C     -0.41562143    -1.03718677    -1.14926255
H     -0.51549994     1.62054582     1.21951051
H     -0.75724266     1.91557379    -0.56792553
H      1.65106057     1.13379387    -0.98808017
H      1.84886935     0.85224157     0.80859245
H      0.16273214    -2.98620701     0.06996613
H     -2.29936163    -3.21676121    -0.50755684
H     -2.54450537    -1.97801546     0.74552269
H     -2.27801885    -1.53729117    -2.26131268
H     -2.50775822    -0.22748285    -1.08908043
H      0.19966737    -1.11135732    -2.04540878
      16
Molecule      17209 -1563.23464644   C1CC11OC2COC12
C     -0.27104168     1.33986419     0.11373743
C      1.17326351     0.87805718    -0.04258059
C      0.04797120    -0.10357977    -0.04344298
O     -0.12503389    -1.06366431     1.01609205
C     -0.48897741    -2.08538602     0.06852469
C     -1.98864710    -2.10612901    -0.26848063
O     -1.80007872    -1.14140736    -1.33796960
C     -0.37956846    -1.09724347    -1.11114694
H     -0.58137289     1.66618584     1.10040064
H     -0.75556702     1.85237659    -0.71036662
H      1.68833180     1.07625825    -0.97726325
H      1.80279105     0.90149984     0.84040823
H      0.05412409    -3.01907036     0.21610686
H     -2.36525623    -3.05914640    -0.66043410
H     -2.64462160    -1.73807850     0.52713107
H      0.20654928    -1.19223178    -2.02671985
      17
Molecule      17210 -1627.37740934   C1NC11CC2COC12
C     -0.34571246     1.36796479    -0.00645648
N      1.06586282     0.93312948     0.03785977
C     -0.00096918    -0.06603513     0.03593752
C     -0.17282849    -1.12252293     1.14210734
C     -0.49027892    -2.18025836     0.04765886
C     -1.94539490    -2.18831248    -0.45803034
O     -1.67090404    -1.16465453    -1.44671173
C     -0.28478298    -1.10207503    -1.05739371
H     -0.69399802     1.86722046     0.89392584
H     -0.75111549     1.76479641    -0.93375224
H      1.48005410     1.00340661    -0.88981179
H      0.76231812    -1.31539840     1.67388843
H     -0.96547976    -0.94235305     1.87430140
H      0.03862747    -3.13071659     0.08412801
H     -2.26402358    -3.12137337    -0.93842208
H     -2.71092858    -1.87746423     0.26434572
H      0.39662298    -1.16341605    -1.91285789
      17
Molecule      17211 -1627.48032090   C1NC11CC2OCC12
C      0.26190427     1.56267882    -0.08172122
N      1.34596533     0.57787542     0.12202540
C     -0.03182871     0.11477705    -0.01818043
C     -0.73356711    -0.72186361     1.06686247
C     -1.34553777    -1.59215651    -0.05626744
O     -2.61033008    -1.08882253    -0.53555195
C     -1.97841284    -0.40248550    -1.64070702
C     -0.57318063    -0.78246625    -1.14222690
H      0.05753117     2.19821948     0.77590258
H      0.18177268     2.06307650    -1.04431297
H      1.85381911     0.43874439    -0.74917458
H     -0.01824770    -1.25611416     1.69903784
H     -1.46991808    -0.21197470     1.69233256
H     -1.34066333    -2.67921226     0.05194808
H     -2.25711468    -0.85722337    -2.60019089
H     -2.22018119     0.66715818    -1.66511245
H      0.14018861    -1.20267080    -1.85230086
      18
Molecule      17212 -1686.90609512   C1NC11CN2CCC12
C     -0.33962897     1.37285065     0.14456588
N      1.06497537     0.93872406     0.00266851
C      0.00638694    -0.06169790     0.04138896
C     -0.06514499    -1.20239758     1.06213282
N     -0.48982375    -2.16152899    -0.00979992
C     -1.97667429    -2.18601244    -0.21341949
C     -1.88303950    -1.19059745    -1.40087761
C     -0.38439547    -1.05937669    -1.05358841
H     -0.58727217     1.80774090     1.10962765
H     -0.83395246     1.84271110    -0.70315423
H      1.38260161     1.08186485    -0.95377344
H      0.90859817    -1.46893709     1.48499471
H     -0.78854989    -1.09215145     1.87825876
H     -2.34252078    -3.18512224    -0.46694384
H     -2.54215266    -1.82332519     0.65291766
H     -2.06576512    -1.64908987    -2.37511617
H     -2.47513924    -0.27547182    -1.32689403
H      0.34169984    -1.19324539    -1.86336242
      18
Molecule      17213 -1753.58713383   C1OC11CC2CCC12
C     -0.42428507     1.36751952     0.15647808
O      0.93974304     0.96045051    -0.02187035
C     -0.05639760    -0.04590876     0.04222342
C     -0.03480685    -1.16084834     1.09661432
C     -0.43623317    -2.17160761    -0.01162416
C     -1.96144513    -2.27048276    -0.30083127
C     -1.82513112    -1.22413386    -1.44953335
C     -0.32655260    -1.03439562    -1.09976068
H     -0.66141237     1.78943656     1.13290502
H     -0.87122536     1.88465170    -0.69236787
H      0.98032004    -1.32193506     1.47157808
H     -0.71386826    -1.06238304     1.94920855
H      0.13457539    -3.09847222    -0.06187571
H     -2.29103577    -3.25634724    -0.63647700
H     -2.59945067    -1.96918869     0.53536136
H     -1.97273274    -1.66460591    -2.43859414
H     -2.44937873    -0.32877847    -1.37870875
H      0.40530114    -1.02543391    -1.90861164
      16
Molecule      17214 -1564.40746164   C1OC11CC2COC12
C     -0.36019751     1.38081684     0.01054421
O      0.99853399     0.91314935     0.00044050
C     -0.04355710    -0.04463480     0.03500672
C     -0.17372407    -1.10464668     1.14214715
C     -0.45853311    -2.17249503     0.04787121
C     -1.90937997    -2.22039115    -0.46555292
O     -1.65874844    -1.18730260    -1.45057821
C     -0.27434878    -1.09161962    -1.06137058
H     -0.67255898     1.87856909     0.92764144
H     -0.70559220     1.84070083    -0.91387393
H      0.77899119    -1.26425588     1.65418092
H     -0.95660294    -0.95077571     1.89023083
H      0.09591307    -3.10755101     0.09294441
H     -2.19599284    -3.16170310    -0.94966922
H     -2.68934593    -1.93449554     0.25172318
H      0.41985644    -1.12254999    -1.90509875
      16
Molecule      17215 -1565.15419791   C1OC11CC2OCC12
C      0.29191917     1.54701990    -0.05554606
O      1.29523233     0.52998122     0.08640765
C     -0.05759763     0.12607685    -0.01364514
C     -0.74524948    -0.71717890     1.07291775
C     -1.34795877    -1.59310160    -0.05242634
O     -2.60726653    -1.09052564    -0.54511078
C     -1.96577102    -0.42073071    -1.65591019
C     -0.56545715    -0.78899354    -1.13697587
H      0.13161443     2.16986482     0.82359938
H      0.29928107     2.07917190    -1.00637128
H     -0.01137730    -1.24965198     1.68590956
H     -1.47426071    -0.22056499     1.71693188
H     -1.34465800    -2.67887792     0.06458923
H     -2.23128883    -0.89308642    -2.61001497
H     -2.21264426     0.64704383    -1.70178475
H      0.17549510    -1.19544771    -1.82337803
      17
Molecule      17216 -1624.32332076   C1OC11CN2CCC12
C     -0.37459757     1.38495008     0.17078079
O      0.97021334     0.93897683    -0.05565486
C     -0.04724102    -0.03638146     0.04033304
C     -0.05117489    -1.18419308     1.05570531
N     -0.46404375    -2.14753643    -0.01518042
C     -1.95181704    -2.20283185    -0.21067155
C     -1.88140253    -1.22303250    -1.41256038
C     -0.38974352    -1.04221028    -1.06178681
H     -0.56733208     1.80739715     1.15642017
H     -0.83622717     1.91629540    -0.66099423
H      0.94701804    -1.41488401     1.44194340
H     -0.74907203    -1.10826015     1.89713627
H     -2.30024651    -3.21241128    -0.44544873
H     -2.52015050    -1.83620353     0.65248305
H     -2.04187495    -1.70343747    -2.37971422
H     -2.50300225    -0.32615544    -1.35913633
H      0.35348728    -1.13505388    -1.85853540
      16
Molecule      17217 -1656.40850742   C#CC12CC3CC1C23
C      0.04435362    -1.13475892    -0.06445582
C      0.01677503     0.06820975    -0.01619439
C     -0.03798092     1.48571505     0.05629680
C     -1.13557748     2.35563547     0.68294126
C     -0.48628814     3.54440201    -0.07122405
C      0.90032634     3.70904881     0.61261733
C      1.24615762     2.35813507    -0.00592121
C      0.18397171     2.50378182    -1.05895613
H      0.07161837    -2.19489487    -0.10840745
H     -2.11332268     2.09161669     0.27254601
H     -1.19423819     2.41796056     1.77544554
H     -1.07684249     4.41097528    -0.35781984
H      1.48673787     4.50872134     0.15134970
H      0.91676556     3.81853838     1.70280331
H      2.21007046     1.87519282    -0.09660814
H      0.19232976     2.37334335    -2.13101396
      15
Molecule      17218 -1536.31574524   C#CC12CC3CC1N23
C      0.03100699    -1.13769407    -0.07056134
C      0.02423111     0.06326282     0.00074647
C     -0.00418082     1.48092697     0.12281084
C     -1.13430208     2.34232312     0.67526758
C     -0.44762791     3.47847075    -0.09966591
C      0.91141076     3.71407928     0.58830182
C      1.23630045     2.33411049     0.05085752
N      0.22531753     2.42878088    -1.04981878
H      0.04000961    -2.19691476    -0.14372666
H     -2.08462431     2.05723011     0.21883510
H     -1.25011004     2.43892536     1.75939035
H     -1.01955784     4.29459533    -0.53452528
H      1.49667415     4.47559437     0.06674954
H      0.93033369     3.89947875     1.66696009
H      2.20621712     1.88030008    -0.11728431
      15
Molecule      17219 -1528.68836764   C#CC12CC3CN1C23
C      0.02395457    -1.15838829    -0.07543796
C      0.00975628     0.04394108    -0.04435295
C     -0.06357083     1.46225082     0.00700158
C     -1.18787320     2.32287873     0.59982362
C     -0.48401479     3.52346457    -0.08060548
C      0.86512005     3.56563139     0.65655602
N      1.23950919     2.25396276     0.02940844
C      0.23350326     2.49254538    -1.03413700
H      0.05066373    -2.21935225    -0.10362827
H     -2.13822249     2.07437313     0.12246426
H     -1.30907883     2.35123689     1.68763089
H     -1.03886765     4.41688296    -0.35789133
H      1.55102026     4.32570076     0.27427937
H      0.85992574     3.58059852     1.75236219
H      0.42636132     2.41536833    -2.09602778
      14
Molecule      17220 -1462.37191194   C#CC12CC3OC1C23
C      0.06281203    -1.15216198    -0.06024181
C      0.00135526     0.04975880    -0.01407543
C     -0.06820929     1.46409418     0.04650779
C     -1.13848906     2.35922340     0.68748705
C     -0.42332900     3.52254110    -0.03965353
O      0.86642576     3.60658145     0.63790009
C      1.19171802     2.38814130    -0.01075293
C      0.16758094     2.49620973    -1.07646982
H      0.11399348    -2.21178229    -0.09921882
H     -2.12353811     2.15391715     0.26243381
H     -1.18731644     2.42214924     1.77825035
H     -0.88310308     4.48914417    -0.22760468
H      2.20639631     2.01502348     0.01076617
H      0.17431657     2.39881524    -2.15269709
      15
Molecule      17221 -1522.97238389   C#CC12CN3CC1C23
C      0.05581348    -1.14565964    -0.05126211
C      0.03272988     0.05709726    -0.00088849
C     -0.02945079     1.47306671     0.08090579
C     -1.10650530     2.36948213     0.68915495
N     -0.53570454     3.54147671    -0.07647418
C      0.81579954     3.70569463     0.59580105
C      1.23873507     2.37652076    -0.00111636
C      0.14357454     2.51454550    -1.00675369
H      0.08045794    -2.20592283    -0.09877603
H     -2.10037487     2.12830585     0.30583205
H     -1.14562526     2.50455757     1.77549848
H      1.34227624     4.55081194     0.14470888
H      0.77356389     3.83097203     1.68303295
H      2.21618913     1.92816361    -0.12424339
H      0.07362146     2.47430705    -2.08415556
      14
Molecule      17222 -1461.32773618   C#CC12OC3CC1C23
C     -0.02264473    -1.08912188    -0.01354075
C     -0.01974341     0.11365762     0.00220887
C     -0.00952513     1.53064246     0.01595103
O     -1.00828790     2.27441110     0.72579679
C     -0.52448661     3.44889405     0.01706449
C      0.86723361     3.70905646     0.65199029
C      1.27463664     2.40866064    -0.03820169
C      0.17051852     2.55005879    -1.07188462
H     -0.02991550    -2.15089347    -0.02522590
H     -1.28155019     4.21736277    -0.11639131
H      1.36623774     4.56864907     0.19712803
H      0.89923943     3.77051567     1.74341054
H      2.25389734     1.96429956    -0.15601134
H      0.14027244     2.48029532    -2.14986005
      15
Molecule      17223 -1574.12821082   N#CC12CC3CC1C23
N      0.07628976    -1.08206027    -0.10284883
C      0.03592712     0.07351167    -0.03863684
C     -0.02923305     1.49224594     0.05015835
C     -1.13530437     2.34491723     0.68030536
C     -0.48857879     3.54087939    -0.06651289
C      0.89792016     3.70643701     0.61888634
C      1.25412896     2.36540446    -0.01533213
C      0.18973369     2.51214189    -1.06247793
H     -2.10999957     2.07816959     0.26580473
H     -1.19334204     2.39874852     1.77224168
H     -1.08325754     4.40548754    -0.34827483
H      1.47983882     4.51245718     0.16441035
H      0.91515599     3.80334798     1.70943177
H      2.21896329     1.88500917    -0.10919392
H      0.18988142     2.37744334    -2.13380398
      14
Molecule      17224 -1452.36878349   N#CC12CC3CC1N23
N      0.05822107    -1.08681040    -0.10198722
C      0.03950831     0.06726403    -0.02439964
C      0.00186983     1.48955390     0.11446282
C     -1.13488428     2.33339132     0.67342915
C     -0.44939611     3.47743378    -0.09408461
C      0.90998842     3.71261013     0.59477788
C      1.24403072     2.34061488     0.04300211
N      0.22990252     2.43365748    -1.05111453
H     -2.08301601     2.04826865     0.21352802
H     -1.24876844     2.42060369     1.75759310
H     -1.02440050     4.29221684    -0.52602929
H      1.49148449     4.48066817     0.07972441
H      0.92919664     3.88656072     1.67460067
H      2.21364778     1.88738718    -0.12757836
      14
Molecule      17225 -1445.08967365   N#CC12CC3CN1C23
N      0.03959320    -1.10706949    -0.11578349
C      0.01958024     0.04841042    -0.06752631
C     -0.06333532     1.47076974     0.00024222
C     -1.19251614     2.31787025     0.59692020
C     -0.48486796     3.52308950    -0.07494366
C      0.86598569     3.55818983     0.66257355
N      1.23925188     2.25220228     0.01950220
C      0.23403973     2.50156871    -1.03826619
H     -2.14112066     2.07326217     0.11496704
H     -1.31313378     2.33684237     1.68402709
H     -1.03970646     4.41778358    -0.34548321
H      1.55277594     4.31896307     0.28542093
H      0.86270466     3.55999301     1.75760965
H      0.41746570     2.41959650    -2.10109236
      14
Molecule      17226 -1442.70388265   N#CC12CC3NC1C23
N      0.09956177    -1.08438308    -0.08376972
C      0.04168625     0.07074425    -0.02790454
C     -0.03974691     1.48961446     0.04136398
C     -1.13364774     2.35227815     0.67887043
C     -0.45401896     3.52997525    -0.05698756
N      0.86076921     3.63067626     0.67808519
C      1.22014741     2.39028014    -0.03663914
C      0.17241748     2.50357451    -1.09297342
H     -2.11200871     2.11013188     0.25927997
H     -1.17538829     2.41886083     1.76830936
H     -0.98007798     4.45523399    -0.27553910
H      1.39641259     4.38148865     0.24203075
H      2.21416467     1.96325832    -0.05597785
H      0.14683164     2.35725724    -2.16436101
      13
Molecule      17227 -1379.26581288   N#CC12CC3OC1C23
N      0.10812066    -1.10132389    -0.08636386
C      0.03087125     0.05307657    -0.03030662
C     -0.05691667     1.46859808     0.04144814
C     -1.13748804     2.34324200     0.68641725
C     -0.42989597     3.51635759    -0.03455164
O      0.85925393     3.60515485     0.64388835
C      1.20123034     2.40326600    -0.01594339
C      0.17507499     2.50175808    -1.07730500
H     -2.11962593     2.13264535     0.25845958
H     -1.18517016     2.39838282     1.77676508
H     -0.89746270     4.47937847    -0.21862996
H      2.21719109     2.03396935     0.00883010
H      0.17492263     2.39964603    -2.15291716
      14
Molecule      17228 -1439.80667143   N#CC12CN3CC1C23
N      0.08595409    -1.09387847    -0.09561295
C      0.04945609     0.06141630    -0.02675867
C     -0.02337413     1.47881792     0.07395079
C     -1.10891914     2.36021680     0.68689343
N     -0.53813501     3.53695343    -0.07019683
C      0.81362089     3.70125029     0.60372394
C      1.24389103     2.38191703    -0.01111162
C      0.14613904     2.52361515    -1.00994985
H     -2.09982618     2.11685161     0.29901176
H     -1.14754486     2.48548289     1.77335623
H      1.33567087     4.55207800     0.15995176
H      0.77281165     3.81225008     1.69171755
H      2.22170621     1.93556209    -0.13913973
H      0.06612893     2.47934023    -2.08628872
      14
Molecule      17229 -1441.54926523   N#CC12NC3CC1C23
N      0.00954053    -1.05707168    -0.07794812
C      0.00425660     0.09938540    -0.02795288
C     -0.02095995     1.52185552     0.01753842
N     -1.04304919     2.31378696     0.74656504
C     -0.50922967     3.48780453    -0.03463075
C      0.86995738     3.70913515     0.63634958
C      1.26151281     2.38914474    -0.02263712
C      0.19821533     2.53297948    -1.08629619
H     -1.94458031     2.06155445     0.34043791
H     -1.20068657     4.30193791    -0.23445884
H      1.41438943     4.54134499     0.18399856
H      0.87191530     3.78394429     1.72619788
H      2.23278240     1.92020359    -0.10845848
H      0.21991955     2.43789309    -2.16336440
      13
Molecule      17230 -1376.59701511   N#CC12OC3CC1C23
N      0.00848237    -1.03981942    -0.06079642
C     -0.00796606     0.11631073    -0.02384166
C     -0.00606728     1.53976747     0.00624378
O     -1.00598428     2.26215427     0.71684128
C     -0.52336014     3.44794972     0.01720759
C      0.86661826     3.70305477     0.65730265
C      1.28122367     2.41269290    -0.04796689
C      0.17794519     2.55806625    -1.07890823
H     -1.28487579     4.21196609    -0.11060990
H      1.36464185     4.56719646     0.21141874
H      0.89735427     3.75194417     1.74874668
H      2.25982929     1.96725046    -0.16628861
H      0.14276368     2.48658766    -2.15632543
      16
Molecule      17231 -1632.27951332   O=CC12CC3CC1C23
O     -0.23077383     0.42139851    -0.76199698
C      0.15370240     1.08151558     0.17827273
C      1.38571571     1.87663083     0.19019611
C      1.93433675     2.81773747     1.26186439
C      2.82793142     3.41005767     0.13946358
C      3.78405883     2.23706674    -0.23327851
C      2.54379239     1.54447511    -0.79145590
C      1.81719860     2.83654531    -0.93261169
H     -0.43962426     1.13467413     1.12028179
H      1.17046658     3.52789842     1.59136959
H      2.44299638     2.39200749     2.13437468
H      3.19108788     4.43346840     0.19515041
H      4.47010376     2.51487522    -1.03760935
H      4.33922253     1.76086365     0.58221154
H      2.45484933     0.66208545    -1.41036769
H      1.21008612     3.25858061    -1.71994754
      15
Molecule      17232 -1512.16980838   O=CC12CC3CC1N23
O     -0.15069091     0.10564889     0.33694081
C      0.03708254     1.24019449    -0.03051694
C      1.36576722     1.87131103    -0.09630068
C      2.65394092     1.42963102     0.56793569
C      3.06076584     2.90590487     0.40523159
C      3.19237553     3.14806377    -1.11330031
C      1.68809131     2.95064600    -1.10656071
N      1.54859560     3.32753163     0.32327636
H     -0.80059142     1.90283293    -0.34483936
H      2.47370323     1.16228352     1.61108636
H      3.27173132     0.66588871     0.08745945
H      3.70563651     3.40561392     1.12424301
H      3.44158517     4.18802425    -1.33685764
H      3.82697239     2.47452105    -1.69713078
H      0.95909483     3.26384789    -1.84617015
      15
Molecule      17233 -1505.55021099   O=CC12CC3CN1C23
O     -0.56717768     0.65708904     0.62947701
C      0.18847577     0.98014545    -0.25610621
C      1.36899346     1.83141183    -0.04501424
C      1.90483503     2.43200496     1.25025590
C      2.80585355     3.31001025     0.34114646
C      3.68795801     2.25521688    -0.35522607
N      2.47834076     1.74124237    -1.08447688
C      1.80535951     3.02717528    -0.84419608
H      0.03966281     0.65931396    -1.30932799
H      1.12286606     3.00953939     1.74685465
H      2.39911941     1.77452392     1.97181566
H      3.18589787     4.27207822     0.67716273
H      4.37273968     2.67399480    -1.09613763
H      4.20784750     1.51894134     0.26742482
H      1.29442980     3.61449308    -1.59634533
      14
Molecule      17234 -1437.90594525   O=CC12CC3OC1C23
O     -0.32546147     0.58178843    -0.82429653
C      0.15045149     1.05428477     0.18604871
C      1.31807980     1.93419542     0.19865406
C      1.90267185     2.87012815     1.25486579
C      2.83895044     3.35319992     0.11678700
O      3.68903517     2.19089942    -0.13274014
C      2.55852414     1.59485145    -0.73050794
C      1.80444018     2.83511001    -0.95148630
H     -0.27739925     0.82220488     1.18733573
H      1.18722871     3.64471813     1.54269703
H      2.39625501     2.45046476     2.13607177
H      3.37921654     4.29596786     0.13757415
H      2.63542372     0.65877392    -1.26548990
H      1.25593221     3.25557579    -1.78193443
      15
Molecule      17235 -1497.78854637   O=CC12CN3CC1C23
O     -0.21806024     0.39536466    -0.76341157
C      0.15259662     1.05310515     0.18346358
C      1.38512203     1.85039491     0.20806951
C      1.94740016     2.82194705     1.23567455
N      2.79596358     3.45078888     0.14677631
C      3.73941272     2.30282677    -0.18759933
C      2.55965174     1.54530294    -0.77051257
C      1.82924965     2.82846247    -0.87769855
H     -0.45343201     1.10660163     1.11647046
H      1.20478043     3.54690571     1.57886456
H      2.51776809     2.44364320     2.09099014
H      4.44401071     2.63044567    -0.95551235
H      4.28346386     1.89365950     0.66987318
H      2.49986290     0.67888249    -1.41529951
H      1.26625324     3.34217299    -1.64338306
      14
Molecule      17236 -1438.02768209   O=CC12OC3CC1C23
O     -0.28392793     0.48279795    -0.67607636
C      0.20108576     1.10628727     0.23929168
C      1.41634487     1.91879606     0.11492736
O      1.91694097     2.69544652     1.19780238
C      2.76394061     3.36206118     0.21772057
C      3.79504038     2.26809959    -0.17446310
C      2.60523762     1.57251891    -0.83324563
C      1.84994260     2.87067663    -0.96807953
H     -0.24604424     1.11685677     1.25694407
H      3.03334939     4.37785090     0.49585183
H      4.50356907     2.62944621    -0.92349390
H      4.31533333     1.77556788     0.65160290
H      2.56044288     0.70016159    -1.47087516
H      1.29399230     3.33574410    -1.76975280
      20
Molecule      17237 -1937.30684613   CCC12CC3CC1C23
C      0.06028445     1.47303848    -0.23986523
C     -0.07754902    -0.00159163     0.16392145
C     -1.49576539    -0.49543243     0.11700775
C     -2.65265040    -0.10080604     1.04067126
C     -3.40619986    -1.32498887     0.45544788
C     -3.65395943    -0.93721932    -1.02893056
C     -2.13728838    -1.01326976    -1.18678211
C     -2.00247059    -1.91637200     0.02027741
H      1.10245850     1.80272352    -0.18571043
H     -0.29427808     1.63475330    -1.26294741
H     -0.52851218     2.11860204     0.42030090
H      0.54237793    -0.62319724    -0.49550060
H      0.32338871    -0.14118741     1.17703288
H     -2.38063495    -0.25414790     2.09002205
H     -3.12312751     0.88365438     0.92419834
H     -4.17089212    -1.83892969     1.03430667
H     -4.15112679    -1.74073425    -1.58022502
H     -4.16547094     0.01348815    -1.22365941
H     -1.55965655    -1.04858491    -2.10261472
H     -1.51475115    -2.87092289     0.15868078
      19
Molecule      17238 -1820.01340369   CCC12CC3CC1N23
C      0.00300411     1.47877377     0.28471549
C     -0.05983805     0.00582653    -0.13683592
C     -1.45649310    -0.54449642    -0.20365632
C     -2.67649459     0.05681860    -0.89036446
C     -3.47128366    -0.83620211     0.07826488
C     -3.18705812    -2.29007328    -0.34288234
C     -1.77607238    -1.97347409     0.11545111
N     -2.24063862    -0.87739595     1.04366628
H      1.04047723     1.81525084     0.37026365
H     -0.49545434     2.12733075    -0.44304879
H     -0.48452467     1.62144154     1.25365210
H      0.42221495    -0.12646858    -1.11509846
H      0.51404980    -0.60192142     0.57334654
H     -2.78572903     1.11423657    -0.63639312
H     -2.81707396    -0.08146199    -1.96838815
H     -4.44220121    -0.53326220     0.46535606
H     -3.66540214    -3.00377696     0.33298945
H     -3.37037198    -2.58069411    -1.38311933
H     -1.00271519    -2.67045094     0.42077349
      19
Molecule      17239 -1812.86481582   CCC12CC3CN1C23
C      0.04918923     1.47069494    -0.22481510
C     -0.04244264    -0.00657974     0.17884521
C     -1.45135503    -0.51807447     0.17522020
C     -2.59844577    -0.16635133     1.13027990
C     -3.37909513    -1.31942292     0.44547884
C     -3.52258456    -0.79900502    -0.99218523
N     -2.03625078    -0.90115344    -1.16800409
C     -1.98849680    -1.88366061    -0.04231919
H      1.08761567     1.81516382    -0.22305458
H     -0.35874465     1.61766466    -1.22923760
H     -0.51443375     2.10821856     0.46485322
H      0.54975189    -0.61572507    -0.51307588
H      0.38865162    -0.15084162     1.17812679
H     -2.32279748    -0.41190822     2.15974908
H     -3.04205496     0.83543411     1.09441338
H     -4.17254692    -1.85154766     0.96711657
H     -3.99825800    -1.51099610    -1.67208589
H     -3.94855026     0.20059803    -1.14383493
H     -1.53604261    -2.86512239    -0.10717024
      18
Molecule      17240 -1743.38571239   CCC12CC3OC1C23
C      0.06042603     1.48446997    -0.21687137
C     -0.05856732    -0.00091951     0.15107875
C     -1.47536755    -0.49769607     0.12859487
C     -2.64891430    -0.09351928     1.03026715
C     -3.38992082    -1.29214704     0.38845628
O     -3.57900648    -0.87691996    -0.99585610
C     -2.16878962    -1.03874384    -1.14018045
C     -1.99577969    -1.93563682     0.03812812
H      1.10339148     1.81415813    -0.19006686
H     -0.33021410     1.67301065    -1.22192750
H     -0.50583786     2.11005756     0.48081875
H      0.54343605    -0.60172423    -0.54376076
H      0.37463035    -0.16885984     1.14635935
H     -2.41665983    -0.27559893     2.08361235
H     -3.11582823     0.88860226     0.90170636
H     -4.26770166    -1.76247262     0.82622415
H     -1.73423581    -1.03777202    -2.13168124
H     -1.53815862    -2.90377134     0.18976665
      19
Molecule      17241 -1804.21648031   CCC12CN3CC1C23
C      0.17741325     1.48443124     0.22284950
C     -0.09722592     0.01938441    -0.14470455
C      0.66068199    -0.43358080    -1.35987214
C      0.45039216    -0.06636118    -2.82269640
N      1.29417320    -1.26039160    -3.22506290
C      2.66069083    -0.83973684    -2.71385626
C      2.12576428    -0.93400997    -1.29654530
C      1.02484831    -1.82001476    -1.80774518
H      1.23813543     1.64194910     0.44284247
H     -0.09326643     2.15466539    -0.59980774
H     -0.40001653     1.78572148     1.10204729
H      0.15824097    -0.62761458     0.70441906
H     -1.17284637    -0.11927668    -0.31773723
H     -0.58232715    -0.22839522    -3.14660478
H      0.80923629     0.89550925    -3.20860997
H      3.38847965    -1.62227265    -2.94544610
H      3.01689494     0.12114830    -3.10392814
H      2.65267763    -0.99723192    -0.35190973
H      0.67596180    -2.81595378    -1.57311022
      18
Molecule      17242 -1746.42034818   CCC12OC3CC1C23
C     -0.19612960     1.48192575     0.15400116
C      0.20937135     0.00875853     0.01128190
C      0.81256438    -0.54089598     1.26154463
O      2.04506564     0.01622647     1.74144538
C      2.11595553    -1.12269300     2.64350208
C      0.99119203    -0.84243815     3.67350170
C      0.04443394    -1.06693518     2.49476137
C      1.08420824    -1.91922780     1.76165952
H      0.66649323     2.09085770     0.43840625
H     -0.59467135     1.87092670    -0.78747860
H     -0.96203000     1.60504855     0.92614352
H     -0.66159891    -0.60471012    -0.24958494
H      0.93005045    -0.10241236    -0.80813050
H      3.13160976    -1.39700579     2.92060117
H      0.90881956    -1.64422424     4.41215404
H      1.01574947     0.13562560     4.16459657
H     -1.03170519    -1.18813273     2.49989677
H      1.05523927    -2.90438955     1.31673115
      18
Molecule      17243 -1743.08576286   COC12CC3CC1C23
C      0.02738077     1.27631911    -0.23824795
O     -0.09793067    -0.04761618     0.25425858
C     -1.37273161    -0.54942243     0.15815592
C     -2.57440243    -0.23312569     1.04802008
C     -3.19369965    -1.52584074     0.43978643
C     -3.43758857    -1.17441739    -1.05602483
C     -1.91774984    -1.11832951    -1.17389662
C     -1.73158100    -1.99913458     0.05149860
H      1.07632847     1.55976707    -0.12777943
H     -0.25656349     1.33873938    -1.29780693
H     -0.59369927     1.98117335     0.33192286
H     -2.31952607    -0.36477457     2.10343617
H     -3.12621773     0.70399875     0.90851876
H     -3.91810358    -2.10436208     1.00806625
H     -3.85266135    -2.02188924    -1.60986712
H     -4.02381889    -0.27303969    -1.27259709
H     -1.29713421    -1.09939117    -2.06099830
H     -1.16437960    -2.90282518     0.21744958
      16
Molecule      17244 -1548.56535758   COC12CC3OC1C23
C      0.15574116     1.29196019     0.17390240
O     -0.18235168    -0.03586044    -0.20197334
C      0.53819530    -0.50327682    -1.26833079
C      0.39108857    -0.16781763    -2.75728365
C      1.29838619    -1.41064788    -2.96111300
O      2.59149886    -0.99995142    -2.42609639
C      1.97582323    -1.06615261    -1.14035797
C      0.84931789    -1.95997058    -1.55487277
H      1.22014556     1.37565918     0.43079414
H     -0.06845352     2.00716121    -0.62899776
H     -0.44972666     1.53731857     1.04867276
H     -0.63005666    -0.35154477    -3.10095858
H      0.77462713     0.78021548    -3.14647203
H      1.36166088    -1.94807102    -3.90406921
H      2.58131055    -1.02547011    -0.24462908
H      0.45021261    -2.89526587    -1.18904624
      17
Molecule      17245 -1609.53857016   COC12CN3CC1C23
C      0.03592719     1.28853975    -0.26531134
O     -0.10506821    -0.02385234     0.25843268
C     -1.37792865    -0.52130628     0.15897852
C     -2.59583043    -0.26139154     1.03328229
N     -3.19196881    -1.54317749     0.47864660
C     -3.43516374    -1.17082182    -0.97750940
C     -1.93497179    -1.10623549    -1.17258618
C     -1.76109332    -1.95743908     0.06047991
H      1.08366664     1.56918508    -0.14078383
H     -0.22688413     1.32376749    -1.33120898
H     -0.59324355     2.00883913     0.27524346
H     -2.37838908    -0.39282091     2.09656293
H     -3.21429828     0.63080876     0.88378965
H     -3.90549840    -2.01400333    -1.49131978
H     -4.04332274    -0.26971303    -1.11920656
H     -1.32828669    -1.10134142    -2.07009694
H     -1.27755682    -2.89688030     0.28569797
      18
Molecule      17246 -1748.66557706   OCC12CC3CC1C23
O      0.12681327     1.32922541    -0.20473000
C     -0.03693580    -0.02272169     0.20845834
C     -1.45883447    -0.48331731     0.14073095
C     -2.63095571    -0.05629004     1.02585066
C     -3.38998565    -1.27309151     0.43217740
C     -3.58960067    -0.89752028    -1.06293323
C     -2.07128687    -1.00843932    -1.18061618
C     -1.98597247    -1.89618972     0.03833496
H     -0.28144653     1.40984857    -1.07321222
H      0.59966017    -0.70372051    -0.38196627
H      0.32852188    -0.05589431     1.24117380
H     -2.38940323    -0.20177117     2.08322618
H     -3.07377729     0.93613071     0.88345919
H     -4.17878171    -1.76983952     0.99295115
H     -4.08801158    -1.69638990    -1.61936068
H     -4.07438026     0.06138308    -1.28203522
H     -1.46929186    -1.07155649    -2.07969724
H     -1.51620257    -2.85533957     0.20288403
      17
Molecule      17247 -1632.44015574   OCC12CC3CC1N23
O      0.00694116     1.29438125     0.35306913
C     -0.00153581    -0.01935763    -0.18008158
C     -1.39412411    -0.56819092    -0.26235050
C     -2.59994781     0.08090522    -0.92521880
C     -3.40852108    -0.74887979     0.08742930
C     -3.19911385    -2.22626666    -0.30060156
C     -1.76354707    -1.96702028     0.11999856
N     -2.15422790    -0.82482276     1.02156061
H     -0.48047320     1.24488686     1.18445812
H      0.44490159     0.04890517    -1.17859148
H      0.62538934    -0.70077640     0.41707203
H     -2.62489937     1.14781108    -0.69231774
H     -2.78095069    -0.07484957    -1.99404936
H     -4.35407323    -0.39528284     0.49363717
H     -3.69404678    -2.90082530     0.40241557
H     -3.41558908    -2.53288546    -1.32929515
H     -1.01689936    -2.69106606     0.42782968
      17
Molecule      17248 -1624.60256247   OCC12CC3CN1C23
O      0.10581008     1.25796708    -0.35537853
C      0.00383443    -0.02960561     0.23047847
C     -1.41114854    -0.51944129     0.23698401
C     -2.57311381    -0.15926184     1.16337526
C     -3.36152232    -1.27482222     0.42413159
C     -3.45196016    -0.71003776    -1.00168441
N     -1.96331978    -0.84838590    -1.13878630
C     -1.97252873    -1.86274876    -0.04310105
H     -0.29064249     1.17761904    -1.23123973
H      0.63682335    -0.76227846    -0.29375195
H      0.38152009     0.06516130     1.25421041
H     -2.33679362    -0.43823408     2.19380269
H     -2.98237536     0.85594991     1.13614072
H     -4.18145744    -1.80267662     0.90664256
H     -3.92624744    -1.38878442    -1.71526424
H     -3.84508846     0.30499578    -1.13454519
H     -1.53983733    -2.85168064    -0.12238371
      16
Molecule      17249 -1553.59108092   OCC12CC3OC1C23
O      0.12435412     1.32019404    -0.39813416
C     -0.03965170     0.03275490     0.18349182
C     -1.45014028    -0.46868284     0.12840397
C     -2.65797090    -0.04491101     0.97582320
C     -3.36270471    -1.27343698     0.34882737
O     -3.50105290    -0.90848615    -1.05433628
C     -2.08576921    -1.06473477    -1.14291414
C     -1.95119049    -1.91604812     0.07233823
H     -0.45511428     1.92952312     0.07026058
H      0.61354646    -0.63509136    -0.39030907
H      0.32505530     0.01917368     1.22367623
H     -2.46212273    -0.18697430     2.04259223
H     -3.13310517     0.92524481     0.79444384
H     -4.25184624    -1.73716831     0.76989632
H     -1.61148870    -1.08353833    -2.11504696
H     -1.48599499    -2.86856915     0.28553594
      17
Molecule      17250 -1615.13532711   OCC12CN3CC1C23
O      0.16537333     1.31313921    -0.26374867
C     -0.01779598    -0.03061613     0.16447702
C     -1.44993831    -0.46355793     0.12093737
C     -2.61496796    -0.07255119     1.01668518
N     -3.38840397    -1.26969236     0.49646126
C     -3.61334295    -0.86811880    -0.95051922
C     -2.11723002    -0.98362920    -1.18319576
C     -2.02761753    -1.84737381     0.03971724
H     -0.22144942     1.38796336    -1.14247251
H      0.60011399    -0.73010514    -0.42323022
H      0.35656857    -0.06040945     1.19394001
H     -2.38921875    -0.21999072     2.07674625
H     -3.11606162     0.89162101     0.87708946
H     -4.18103930    -1.65190312    -1.45891857
H     -4.11621875     0.09672937    -1.08264596
H     -1.55535783    -1.07282175    -2.10596015
H     -1.65546790    -2.84087385     0.24639013
      16
Molecule      17251 -1556.97147443   OCC12OC3CC1C23
O      0.00281325     1.35237428    -0.37530742
C     -0.07680152     0.03599771     0.14813458
C     -1.45130022    -0.53094116     0.03971515
O     -2.48313310     0.05529207     0.84766748
C     -3.30401797    -1.08993976     0.47853278
C     -3.61617211    -0.84556933    -1.02050140
C     -2.12172079    -1.08681409    -1.23071891
C     -2.02394827    -1.90717401     0.05744668
H     -0.67306950     1.87244184     0.07328399
H      0.61875955    -0.57886710    -0.43273412
H      0.24644180     0.00444474     1.20016152
H     -4.05963213    -1.33995218     1.21990815
H     -4.21662232    -1.65360345    -1.44632497
H     -4.04312769     0.12960621    -1.27437893
H     -1.57534707    -1.22458796    -2.15483464
H     -1.62897378    -2.88650291     0.28922230
      20
Molecule      17252 -1951.37498091   C1CC11CC2CC1C2
C     -0.04180664     1.47469504    -0.01854447
C      1.28191657     0.73611534    -0.00975953
C     -0.01089420    -0.02547469    -0.01937475
C     -0.50542232    -0.89776492     1.15906310
C     -1.13885272    -2.04281151     0.33962534
C     -0.05702560    -2.29896883    -0.75231900
C     -0.47274477    -0.86733436    -1.20562544
C     -1.91389777    -1.26292807    -0.76463447
H     -0.34684654     1.98388464     0.89054654
H     -0.33163833     1.98710313    -0.93108846
H      1.87939773     0.75345702    -0.91641057
H      1.86619419     0.74909511     0.90523868
H      0.31127033    -1.24664227     1.79961076
H     -1.23767567    -0.38240939     1.78931685
H     -1.59813817    -2.85933768     0.89821417
H      0.97698123    -2.45684635    -0.43147098
H     -0.35623174    -3.07028929    -1.46602686
H     -0.25191504    -0.48340164    -2.20299106
H     -2.40591070    -1.92667715    -1.47961609
H     -2.59449205    -0.46414352    -0.45516090
      18
Molecule      17253 -1761.26973226   C1CC11CC2CC1O2
C     -0.02889061     1.47288665    -0.01871817
C      1.29783527     0.74160959    -0.01289033
C      0.00653513    -0.02360417    -0.00413872
C     -0.50375896    -0.90515981     1.15758165
C     -1.11740378    -2.01680636     0.27381521
C     -0.02443703    -2.30597189    -0.78003252
C     -0.47438974    -0.88075409    -1.17273963
O     -1.82906328    -1.23986124    -0.74353839
H     -0.33344678     1.98489629     0.88849700
H     -0.33256745     1.97365475    -0.93299648
H      1.88854067     0.75112238    -0.92421592
H      1.89014111     0.76038001     0.89647720
H      0.28900379    -1.27056584     1.81754287
H     -1.26983365    -0.41079299     1.76025959
H     -1.72001608    -2.79271769     0.74572974
H      1.00676282    -2.46928094    -0.45618909
H     -0.34728655    -3.05264197    -1.50588624
H     -0.41097153    -0.47629050    -2.18364673
      18
Molecule      17254 -1760.93966228   C1CC11OC2CC1C2
C     -0.05726680     1.46438313     0.01293026
C      1.27657279     0.72091795     0.02364058
C     -0.01245623    -0.02487441    -0.07934809
O     -0.45611704    -0.80475202     1.03745097
C     -1.07219994    -1.91973047     0.36534434
C     -0.04353245    -2.28710848    -0.73469434
C     -0.47662309    -0.87447274    -1.24851403
C     -1.91209248    -1.24558942    -0.74969979
H     -0.39414127     1.89029653     0.95154946
H     -0.32439049     2.03639058    -0.87007017
H      1.91434434     0.78854909    -0.85209397
H      1.80445379     0.66482870     0.96920300
H     -1.46704877    -2.61751268     1.10140982
H      0.99328287    -2.42785167    -0.42204225
H     -0.37539766    -3.09652060    -1.38710795
H     -0.26622865    -0.51148591    -2.25334174
H     -2.41798618    -1.95799832    -1.40351279
H     -2.58082961    -0.43567494    -0.45074360
      17
Molecule      17255 -1637.14208419   C1NC11CC2CC1O2
C     -0.00861555     1.47651870    -0.03262368
N      1.23953076     0.67822032     0.03757378
C     -0.05947281     0.00430328    -0.00140213
C     -0.53128994    -0.89247349     1.16071036
C     -1.09643901    -2.02868487     0.27873361
C     -0.00192275    -2.26634252    -0.78706004
C     -0.51930082    -0.86183777    -1.17414642
O     -1.85015148    -1.27365942    -0.73134085
H     -0.23123859     2.04808034     0.86448895
H     -0.25307297     1.98392258    -0.96311941
H      1.68099522     0.64948520    -0.88001174
H      0.29180587    -1.20116765     1.80995050
H     -1.31663032    -0.43103334     1.76367027
H     -1.66179348    -2.83331592     0.74748963
H      1.03762740    -2.38566529    -0.47120461
H     -0.29828499    -3.02348713    -1.51322681
H     -0.47925036    -0.44799366    -2.18292265
      18
Molecule      17256 -1765.90012463   C1OC11CC2CC1C2
C      0.02149237     1.47140392    -0.01624170
O      1.17583480     0.61603653    -0.00468054
C     -0.11660740     0.01612927    -0.02085932
C     -0.56209011    -0.86910626     1.16078821
C     -1.11810464    -2.05317561     0.34059214
C     -0.02195694    -2.23931538    -0.75144930
C     -0.52632809    -0.83719326    -1.21148244
C     -1.94018050    -1.31727732    -0.76038151
H     -0.15158154     2.03163475     0.90240890
H     -0.12824710     2.03791294    -0.93538066
H      0.29125880    -1.14027635     1.78883705
H     -1.32166226    -0.39434919     1.78924606
H     -1.52593420    -2.89724004     0.89645439
H      1.02034998    -2.32882111    -0.43358043
H     -0.27237575    -3.02592588    -1.46656311
H     -0.32481831    -0.43300836    -2.20297602
H     -2.39288594    -2.00305198    -1.47993211
H     -2.66822311    -0.56273689    -0.44687161
      16
Molecule      17257 -1574.74505263   C1OC11CC2CC1O2
C      0.02731557     1.47331106    -0.01871703
O      1.18254464     0.61539406    -0.01308632
C     -0.10936859     0.02124619    -0.00566536
C     -0.56459641    -0.87672506     1.16143263
C     -1.09221038    -2.03053791     0.27950816
C      0.01461734    -2.24111825    -0.77902867
C     -0.53808711    -0.85726994    -1.18199692
O     -1.86037734    -1.29445200    -0.73342590
H     -0.13434006     2.03888183     0.89804787
H     -0.13497390     2.03027602    -0.94093637
H      0.26854114    -1.15495541     1.81219534
H     -1.36305236    -0.43290125     1.75982775
H     -1.63862651    -2.84734136     0.74911709
H      1.05597529    -2.32402360    -0.45932133
H     -0.25372767    -3.01129052    -1.50230875
H     -0.50179212    -0.44665831    -2.19006626
      20
Molecule      17258 -1925.89495892   CC12CC(C1)C21CC1
C     -0.01551691     1.47878592     0.01150516
C      0.00879229    -0.02541302    -0.00106338
C      0.63962245    -0.96748054    -1.08084210
C      0.02229172    -1.92334170    -0.01701199
C      0.62930931    -0.98561519     1.06866939
C     -1.20028753    -0.99163776    -0.01501771
C     -2.47936346    -1.00633709     0.74456989
C     -2.47200429    -0.99339866    -0.78699950
H      1.00002106     1.88919164     0.01933845
H     -0.52774785     1.87297596    -0.87352773
H     -0.53539332     1.85805061     0.89859727
H      0.17025740    -0.96119427    -2.06800347
H      1.73172058    -0.95863479    -1.15022535
H      0.02408525    -3.01387672    -0.02620370
H      1.72069006    -0.97804066     1.14867491
H      0.15048693    -0.99593847     2.05124443
H     -2.78791124    -1.92254072     1.23913081
H     -2.80248823    -0.10141745     1.25109668
H     -2.79031416    -0.08001799    -1.28124075
H     -2.77571704    -1.90108452    -1.29991835
      18
Molecule      17259 -1741.11036305   CC12CC(C1)C21CO1
C     -0.02180091     1.48474684     0.02390080
C      0.00639393    -0.01840964     0.02353870
C      0.57036562    -0.97610512    -1.08646418
C      0.01738049    -1.93617807     0.01384688
C      0.67570087    -0.98425514     1.05868738
C     -1.18633485    -0.99128890     0.08090333
C     -2.50052269    -0.99809389     0.70225954
O     -2.32651017    -0.98479580    -0.74054786
H      0.98630448     1.90063569    -0.07481605
H     -0.62574201     1.85904882    -0.80946157
H     -0.45408602     1.87074176     0.95375695
H      0.04914959    -0.97420427    -2.04592824
H      1.65679693    -0.96872027    -1.21156466
H      0.02032529    -3.02510492     0.01111703
H      1.76846602    -0.97921227     1.06680938
H      0.26367130    -0.99040442     2.07159695
H     -2.91582544    -1.92127602     1.10417536
H     -2.92037290    -0.08382519     1.11981782
      18
Molecule      17260 -1732.06544157   CC12CC(O1)C21CC1
C      0.02664240     1.47842251     0.06798694
C     -0.02163488    -0.01003158    -0.06543783
C      0.65776584    -0.95285378    -1.10109141
C      0.05356534    -1.81268355     0.03373330
O      0.59470594    -0.84109173     1.01413380
C     -1.22479391    -0.97407374    -0.03786183
C     -2.48550739    -0.97959522     0.74112801
C     -2.50904704    -1.06618872    -0.78592353
H      1.06286863     1.82479955     0.12304419
H     -0.45124441     1.95310519    -0.79500100
H     -0.49454755     1.79893930     0.97533655
H      0.21447423    -1.02559379    -2.09747037
H      1.74810963    -0.90948340    -1.11100383
H      0.18304893    -2.87302010     0.25022744
H     -2.74679194    -1.87006505     1.30380517
H     -2.81783570    -0.05321663     1.19945128
H     -2.85636763    -0.19730638    -1.33696036
H     -2.78567224    -2.01467304    -1.23592937
      17
Molecule      17261 -1608.40152300   CC12CC(O1)C21CN1
C      0.03590518     1.48323516     0.08292634
C     -0.02414258    -0.00531667    -0.04767432
C      0.61422416    -0.95334730    -1.10721715
C      0.05512547    -1.81982152     0.04478325
O      0.61283853    -0.84065235     1.00995896
C     -1.22357955    -0.97521991     0.02020835
C     -2.49795962    -0.96902090     0.73524224
N     -2.43366623    -1.12448320    -0.75365346
H      1.07410057     1.82774248     0.07841023
H     -0.48725198     1.96062817    -0.75222234
H     -0.43234180     1.80533066     1.01808220
H      0.13439411    -1.03033599    -2.08626613
H      1.70331333    -0.90835496    -1.15737062
H      0.19843812    -2.87798618     0.25645638
H     -2.84382019    -1.85183159     1.26518827
H     -2.86018410    -0.02703406     1.13997451
H     -2.68852611    -0.24894078    -1.20625847
      16
Molecule      17262 -1546.46320086   CC12CC(O1)C21CO1
C      0.03511825     1.48840761     0.06401293
C     -0.03152771     0.00047461    -0.04970914
C      0.57665524    -0.96086359    -1.11424721
C      0.05201143    -1.82374635     0.05768672
O      0.61969273    -0.83522698     1.00300554
C     -1.22468271    -0.97300216     0.06190694
C     -2.51138338    -0.99116278     0.72553859
O     -2.37815260    -1.06643605    -0.72395715
H      1.07106073     1.83555792     0.01119278
H     -0.52850718     1.95000203    -0.75268862
H     -0.39474927     1.81986836     1.01410537
H      0.07126057    -1.04102675    -2.07983295
H      1.66415510    -0.91697400    -1.19181243
H      0.20604512    -2.87947274     0.27406051
H     -2.87040142    -1.90242541     1.19981854
H     -2.95174541    -0.06733055     1.09599900
      19
Molecule      17263 -1792.74435220   CC12CN(C1)C21CC1
C      0.01790890     1.52855260     0.02910448
C      0.00782543     0.02192681     0.02370909
C      0.52361418    -0.97254125    -1.05065410
N     -0.03118276    -1.93539022     0.01825647
C      0.64687275    -0.98077131     1.02144601
C     -1.18199327    -0.94717996     0.09062888
C     -2.39751515    -1.07590402     0.93061611
C     -2.48858266    -1.06982861    -0.60033314
H      1.04074261     1.91573128    -0.02944260
H     -0.54103228     1.92869158    -0.82405343
H     -0.43710121     1.92164672     0.94499223
H     -0.01178677    -1.02411343    -2.00190561
H      1.60545585    -1.06005778    -1.18869590
H      1.73741107    -1.06884821     1.02955917
H      0.22800058    -1.04013561     2.02902446
H     -2.57108748    -2.02159354     1.43392333
H     -2.76536082    -0.20535300     1.46513202
H     -2.91678569    -0.19524039    -1.08055694
H     -2.72104773    -2.01158215    -1.08698797
      18
Molecule      17264 -1741.10220543   OC12CC(C1)C21CC1
O     -0.11026539     1.33057562     0.00935778
C      0.01366788    -0.04396737    -0.00131072
C      0.65515570    -0.96907302    -1.08963644
C      0.03756341    -1.91747534    -0.01660740
C      0.64379501    -0.98692507     1.07830385
C     -1.19201146    -0.98845218    -0.01540636
C     -2.46913645    -0.97964134     0.74417665
C     -2.46110563    -0.96702072    -0.78808411
H      0.77030452     1.72036487     0.01689004
H      0.18081760    -0.96572477    -2.07320216
H      1.74741921    -0.96371542    -1.15670234
H      0.04488460    -3.00461749    -0.02552359
H      1.73529473    -0.98276909     1.15689341
H      0.15917404    -0.99972683     2.05676528
H     -2.79564711    -1.88999378     1.23760679
H     -2.76482879    -0.06582991     1.25014232
H     -2.75154975    -0.04496861    -1.28199654
H     -2.78235459    -1.86908821    -1.29984298
      17
Molecule      17265 -1618.06077626   OC12CC(C1)C21CN1
O     -0.12323419     1.33134485     0.04615790
C      0.00972531    -0.04205961     0.02538491
C      0.61199525    -0.96356723    -1.09191352
C      0.03449305    -1.92479821    -0.00682976
C      0.67050081    -0.99741077     1.07463559
C     -1.18854698    -0.99157241     0.04236412
C     -2.48106336    -0.96294885     0.73140634
N     -2.38515671    -1.00984055    -0.76415699
H      0.74953228     1.73158681    -0.02744914
H      0.10544255    -0.95830849    -2.05889316
H      1.70112446    -0.95498219    -1.19433599
H      0.04355722    -3.01070982    -0.02506720
H      1.76331876    -0.99321649     1.11225177
H      0.22318578    -1.01744685     2.07085529
H     -2.89756546    -1.86020307     1.18114404
H     -2.79797829    -0.03163665     1.19420535
H     -2.56684766    -0.08221996    -1.14347375
      16
Molecule      17266 -1555.14855942   OC12CC(C1)C21CO1
O     -0.09678031     1.34345646     0.02666617
C      0.01031337    -0.02784513     0.01297734
C      0.57691066    -0.97524089    -1.10454199
C      0.02635704    -1.92250599     0.01020292
C      0.68880767    -0.97876985     1.05878428
C     -1.18510805    -0.98123313     0.07619277
C     -2.49465766    -0.97370458     0.70361521
O     -2.32247183    -0.98398828    -0.74082752
H      0.78076457     1.72615575    -0.07755663
H      0.04761656    -0.97786353    -2.05866994
H      1.66322924    -0.97415986    -1.23153966
H      0.03209220    -3.00849505     0.00884969
H      1.78162475    -0.97805608     1.06293345
H      0.27331601    -0.98312852     2.06918583
H     -2.91234188    -1.88883643     1.12048853
H     -2.90154815    -0.04787601     1.10625021
      17
Molecule      17267 -1609.33274705   OC12CN(C1)C21CC1
O     -0.06761472     1.38550584     0.04179439
C      0.02066618     0.00701426     0.02635890
C      0.54259102    -0.97111011    -1.06366273
N     -0.01545999    -1.91791935     0.01448288
C      0.66946583    -0.98643678     1.03107982
C     -1.17170541    -0.93330043     0.09170454
C     -2.38527899    -1.04501691     0.93301814
C     -2.47803136    -1.03380925    -0.59856013
H      0.82015192     1.75609984    -0.01044797
H      0.00087464    -1.02183069    -2.00994539
H      1.62362739    -1.06682567    -1.19890403
H      1.75883452    -1.08317355     1.03346925
H      0.24585576    -1.05140569     2.03497700
H     -2.57474657    -1.98898981     1.43351156
H     -2.72878390    -0.16658099     1.46970487
H     -2.88299925    -0.14793523    -1.07700233
H     -2.72735381    -1.97054515    -1.08624846
      22
Molecule      17268 -2077.72840506   CC1CC1CC1CC1
C      0.04028234     1.53416763    -0.17668256
C      0.13806671     0.03159868    -0.02068806
C      1.47836176    -0.66349204     0.03720028
C      0.58915351    -0.63848820     1.25891289
C      0.97726877     0.12833847     2.50997257
C      1.80994098    -0.69772837     3.47197510
C      3.31018067    -0.76121342     3.33891545
C      2.68366422    -0.02966870     4.50216607
H      0.85732282     2.05390151     0.33195316
H      0.08473131     1.81702458    -1.23441621
H     -0.90162591     1.92056516     0.22953308
H     -0.63776928    -0.50720809    -0.55985628
H      1.61686054    -1.59593848    -0.49947991
H      2.36154214    -0.03130572     0.05465956
H      0.08223424    -1.57624033     1.47878490
H      1.53685024     1.03309714     2.24383874
H      0.06859354     0.47289647     3.02409333
H      1.32961582    -1.61995107     3.79201204
H      3.81142832    -1.70362051     3.53060636
H      3.77460455    -0.16603566     2.55943468
H      2.72836113     1.05498596     4.50095656
H      2.75430226    -0.47219687     5.48983997
      20
Molecule      17269 -1890.79960934   CC1CC1CC1CO1
C      0.05751567     1.52479668    -0.31862410
C     -0.03630955     0.06663602     0.07663490
C      1.16970144    -0.84071980     0.01525553
C      0.55789661    -0.48495334     1.35256607
C      1.31162271     0.36593226     2.35709912
C      2.21617605    -0.47481511     3.22837850
C      2.44435293    -0.17872375     4.64723411
O      1.57562897    -1.24264920     4.25370569
H      1.02712831     1.96069167    -0.06069417
H     -0.07126650     1.64009159    -1.40053972
H     -0.71710284     2.12453887     0.17277298
H     -0.97624109    -0.39705774    -0.21325539
H      1.05609345    -1.84981620    -0.36557619
H      2.12132794    -0.37964252    -0.23536083
H     -0.01966507    -1.27372560     1.82754955
H      1.92139533     1.12026538     1.84575886
H      0.60749672     0.90469572     3.00328592
H      2.99311987    -1.02526618     2.69429829
H      3.37365959    -0.48474741     5.12625286
H      1.95281872     0.68170691     5.10063514
      21
Molecule      17270 -1949.01429029   CC1CC1CN1CC1
C     -0.03057396     1.48101512    -0.21557087
C      0.13032917    -0.01175541    -0.01691586
C      1.49639647    -0.65250860     0.03750179
C      0.62385463    -0.62902569     1.27245940
C      0.99443740     0.19189323     2.48741801
N      1.76189830    -0.61265669     3.43632484
C      3.21080679    -0.60680037     3.27562336
C      2.56699397     0.12015503     4.40504321
H      0.77834422     2.04794335     0.25405508
H     -0.02563336     1.73050893    -1.28250529
H     -0.97632107     1.84293398     0.20379622
H     -0.63286865    -0.59620027    -0.52529265
H      1.66197042    -1.59541449    -0.47221165
H      2.35366240     0.01464964     0.02048474
H      0.16402513    -1.57571018     1.54244971
H      1.54401930     1.10224363     2.18817999
H      0.08625765     0.52453224     3.00684416
H      3.71218619    -1.55627844     3.44039638
H      3.63525102    -0.00217245     2.47568855
H      2.56324373     1.20854393     4.35518244
H      2.58668313    -0.28770538     5.41186116
      20
Molecule      17271 -1886.86135991   CC1CC1OC1CC1
C      0.04041553     1.52639469    -0.05033983
C      0.22972392     0.02585049    -0.01536620
C      1.59287888    -0.56823278     0.29341425
C      0.45869851    -0.68897460     1.28228366
O      0.45643898     0.08639549     2.44540646
C      1.11878966    -0.51097205     3.52099827
C      2.58575945    -0.25024994     3.74286391
C      1.53765191     0.39832753     4.62811074
H      0.61377603     2.01040493     0.74340318
H      0.36468435     1.93896701    -1.01173865
H     -1.01191309     1.79451257     0.09301255
H     -0.36953179    -0.52126339    -0.73869869
H      1.92441524    -1.45337753    -0.23898116
H      2.38187937     0.13315358     0.54173318
H      0.00346780    -1.67149188     1.41435138
H      0.73433891    -1.49771772     3.78130421
H      3.20081196    -1.04477465     4.15131308
H      3.08633462     0.39061500     3.02707840
H      1.35169513     1.45563734     4.47718797
H      1.42504178     0.05797641     5.65117115
      21
Molecule      17272 -1949.73592618   CC1CN1CC1CC1
C      0.04909257     1.52849086    -0.31832546
C      0.16185129     0.04188768    -0.05513610
C      1.48864589    -0.62408979     0.09199814
N      0.58145249    -0.52146110     1.22922478
C      0.95348144     0.35542057     2.33455271
C      1.67062550    -0.42788946     3.41076942
C      3.17046501    -0.58146946     3.37784252
C      2.52205051     0.29079306     4.42495919
H      0.90085688     2.09051078     0.07216661
H      0.00007349     1.71122696    -1.39714784
H     -0.86325223     1.94197098     0.12628755
H     -0.63831920    -0.53833814    -0.51471956
H      1.66765362    -1.62383734    -0.29592569
H      2.36392658     0.02613629     0.08118717
H      1.59081457     1.20293582     2.02711423
H      0.02887389     0.78336550     2.74336471
H      1.11008267    -1.28666995     3.76783147
H      3.59992183    -1.52807735     3.68631395
H      3.71483554    -0.08829696     2.57893251
H      2.63226937     1.36614487     4.32566322
H      2.50472980    -0.05761007     5.45161508
      20
Molecule      17273 -1825.24055756   CC1CN1CC1CN1
C      0.15442207     1.32884165    -0.55612785
C     -0.18821576     0.18008589     0.36640166
C      0.71131028    -0.99829953     0.50201732
N      0.53322752    -0.06760368     1.61731978
C      1.64970724     0.79600428     1.99244535
C      2.18347549     0.43273097     3.36952736
C      1.26830350     0.05674377     4.47026116
N      2.15384142    -0.95385794     3.85419778
H      1.23228305     1.43896211    -0.69878670
H     -0.29765783     1.16358486    -1.53965347
H     -0.23652214     2.27683451    -0.16986945
H     -1.25906343     0.00409021     0.46493290
H      0.31008363    -1.99915714     0.64111352
H      1.65880426    -0.96188953    -0.03553585
H      2.47669784     0.75190138     1.26545928
H      1.30307216     1.83738039     2.01590015
H      3.10096451     0.96106368     3.62410260
H      1.51183026     0.31811172     5.49624494
H      0.20928978     0.00608519     4.23633454
H      1.58710078    -1.50134165     3.20914385
      19
Molecule      17274 -1761.61046990   CC1CN1CC1CO1
C     -0.09314198     1.44158306    -0.36627957
C      0.26689601    -0.00651041    -0.11449862
C      1.66216372    -0.41558146     0.21827245
N      0.59811180    -0.53197616     1.21122080
C      0.63292427     0.35756006     2.36413096
C      1.27276871    -0.36273354     3.53009032
C      2.67752423    -0.15182340     3.89891392
O      1.62096324     0.44804538     4.65200726
H      0.56681925     2.13592004     0.15934358
H     -0.01881093     1.66094940    -1.43662273
H     -1.12337898     1.65273450    -0.05860234
H     -0.33192589    -0.70863812    -0.69412898
H      2.08144729    -1.34812733    -0.15072914
H      2.38886608     0.38709535     0.34662845
H      1.17470834     1.30218112     2.19667170
H     -0.39945361     0.61629648     2.63090602
H      0.81407267    -1.31921841     3.78140176
H      3.22949402    -0.93842516     4.41126167
H      3.28715328     0.54092072     3.31939376
      20
Molecule      17275 -1827.01515434   CC1NC1CN1CC1
C     -0.08759783     1.44903679    -0.19760749
C      0.13230817    -0.02744359     0.03656970
N      1.52454055    -0.50284936     0.11760446
C      0.64850449    -0.62339403     1.29898551
C      1.03759829     0.16842704     2.52459876
N      1.94915464    -0.61411925     3.35604082
C      3.36482019    -0.51881943     3.00610045
C      2.83684234     0.14751831     4.22812642
H      0.65835026     2.05240480     0.32356612
H     -0.01340426     1.68000354    -1.26583936
H     -1.08298525     1.75481923     0.14301380
H     -0.56448440    -0.66304549    -0.51014676
H      1.62810781    -1.40170270    -0.34447362
H      0.28194382    -1.61980193     1.54135101
H      1.47853101     1.13193481     2.22102503
H      0.14349727     0.38555504     3.12316488
H      3.93235975    -1.44175932     3.08586922
H      3.63379769     0.11183115     2.16217506
H      2.76210504     1.23401529     4.21013410
H      3.01267052    -0.27829846     5.21204882
      20
Molecule      17276 -1893.51735285   CC1OC1CC1CC1
C      0.14331498     1.45079502    -0.17721928
C      0.14634859    -0.03251885     0.09318477
O      1.41389842    -0.66759195     0.30175781
C      0.47463386    -0.65970868     1.38519880
C      0.86661900     0.08449089     2.64222560
C      1.81959569    -0.71727216     3.50867702
C      3.28638359    -0.76156087     3.16564367
C      2.81996923    -0.01753257     4.39330970
H      0.80074090     1.99351987     0.50433488
H      0.48204891     1.64694457    -1.20004721
H     -0.87098561     1.85331277    -0.07931761
H     -0.51585923    -0.60212288    -0.56367505
H      0.02958962    -1.64055555     1.57466286
H      1.33395988     1.03741984     2.37561574
H     -0.04399738     0.32211260     3.20996976
H      1.39587616    -1.63691734     3.90556014
H      3.82172722    -1.69461448     3.30133791
H      3.61270038    -0.18384586     2.30816964
H      2.84393591     1.06740748     4.37163126
H      3.03416131    -0.44366821     5.36730530
      18
Molecule      17277 -1706.10035476   CC1OC1CC1CO1
C      0.13309985     1.43568584    -0.38027780
C     -0.10384478     0.05917063     0.18651160
O      1.01443996    -0.83408214     0.25319552
C      0.39744766    -0.42593691     1.48307555
C      1.24869069     0.37479972     2.44259652
C      2.23229062    -0.51688366     3.16693960
C      2.62541645    -0.28090679     4.56001959
O      1.69801402    -1.31600713     4.22830085
H      1.04686057     1.88915692     0.00839538
H      0.22299591     1.38145761    -1.47028779
H     -0.71141132     2.09365441    -0.14783122
H     -1.01369715    -0.41999673    -0.18281238
H     -0.17228060    -1.22084504     1.96848985
H      1.79933524     1.15347869     1.90589208
H      0.60159811     0.86368341     3.18086337
H      2.92940416    -1.05165042     2.52071189
H      3.59766660    -0.61876637     4.91592118
H      2.20528469     0.56796487     5.09895196
      19
Molecule      17278 -1764.57356961   CC1OC1CN1CC1
C      0.00541435     1.41918349    -0.19867312
C      0.14285846    -0.05655476     0.08152966
O      1.46466372    -0.58602208     0.23625270
C      0.57324538    -0.64599374     1.35977051
C      0.95668420     0.14474992     2.58678488
N      1.87387659    -0.63720600     3.41040726
C      3.28448372    -0.55505819     3.03610210
C      2.78233096     0.12330239     4.26234107
H      0.65916055     2.01999017     0.43591150
H      0.26246543     1.62776917    -1.24254738
H     -1.02954318     1.74162293    -0.04008128
H     -0.50014533    -0.68467178    -0.53964932
H      0.22780491    -1.65525025     1.58997014
H      1.38760175     1.11416350     2.28856019
H      0.05741332     0.34801781     3.18299306
H      3.84417790    -1.48272764     3.10946913
H      3.54423143     0.06857662     2.18390276
H      2.71547056     1.21015891     4.23921778
H      2.97042455    -0.29835294     5.24558651
      21
Molecule      17279 -1947.93936657   CN1CC1CC1CC1
C     -0.48435935     1.16752366     0.03371399
N      0.08340402    -0.16375279     0.17657393
C      1.47799181    -0.34573810    -0.20863470
C      1.07220192    -0.44456172     1.22300328
C      1.53776755     0.57041570     2.25068393
C      0.62242595     0.65452691     3.45733306
C      0.75522569    -0.34183363     4.58275887
C      1.15849308     1.09759502     4.79392093
H      0.22401024     1.99632107     0.19186224
H     -0.88491312     1.26601504    -0.98068622
H     -1.31607897     1.28850018     0.73589565
H      1.70666282    -1.23322604    -0.79386588
H      2.04364436     0.54175647    -0.49527302
H      0.94812506    -1.44353825     1.64113983
H      2.54231452     0.27735697     2.58553906
H      1.65137378     1.55956655     1.79341855
H     -0.39263827     0.96804586     3.22779137
H     -0.14562814    -0.70223538     5.06676119
H      1.54576135    -1.08254154     4.51349527
H      2.21858173     1.32018562     4.86393092
H      0.53323174     1.72164094     5.42278710
      19
Molecule      17280 -1760.46212757   CN1CC1CC1CO1
C     -0.20969265     1.53665036     0.30815432
N     -0.00169320     0.09941003     0.19056208
C      1.31693452    -0.36390943    -0.22193713
C      0.82686112    -0.60815730     1.16538497
C      1.48269199     0.05386462     2.36489780
C      0.57070249     0.10736208     3.57042405
C      0.62868604     1.19585948     4.55302589
O     -0.42708767     1.13205408     3.59192356
H      0.70586529     2.11368715     0.51533061
H     -0.62406858     1.90235305    -0.63696640
H     -0.92385306     1.73652633     1.11041347
H      1.34507802    -1.16435511    -0.95753779
H      2.10170625     0.38467570    -0.33923483
H      0.44029410    -1.60342544     1.39050033
H      2.37551354    -0.52669937     2.63574148
H      1.82381740     1.06485466     2.12424486
H      0.20395239    -0.86218501     3.91473063
H      0.33321505     1.01639973     5.58580257
H      1.34138316     2.00762699     4.41038263
      20
Molecule      17281 -1819.02193873   CN1CC1CN1CC1
C     -0.46631234     1.20662906     0.01077127
N      0.07078123    -0.13736380     0.16857126
C      1.46269580    -0.36695470    -0.19362822
C      1.03050573    -0.41686165     1.23361932
C      1.50504937     0.62421606     2.22313743
N      0.49803974     0.85785347     3.25705249
C      0.52647398    -0.05018657     4.39978870
C      0.99082955     1.35786686     4.53491449
H      0.28333429     2.01115814     0.07539421
H     -0.94302161     1.27683096    -0.97234498
H     -1.22171717     1.38380782     0.78094490
H      1.67722554    -1.27824770    -0.74641402
H      2.05811433     0.49539986    -0.49642126
H      0.87904332    -1.39729150     1.68559947
H      2.46576488     0.28284128     2.65400214
H      1.70361846     1.57852962     1.72540824
H     -0.44075008    -0.35558473     4.78783638
H      1.29048225    -0.82651196     4.41764927
H      2.06330876     1.51745043     4.64047295
H      0.36942107     2.10228943     5.02422915
      20
Molecule      17282 -1890.14323443   OC1CC1CC1CC1
O     -0.13588117     1.44452570     0.13001735
C     -0.07494062     0.04567887     0.14985375
C     -0.77202032    -0.71413265     1.25180640
C     -1.34575239    -0.69315382    -0.15335038
C     -2.63013403     0.05336001    -0.46027534
C     -3.87647176    -0.76560510    -0.18804541
C     -4.52233408    -0.76369937     1.17470520
C     -5.20725372    -0.08714322     0.01126719
H      0.41210344     1.77384184     0.84960223
H      0.85331685    -0.37007350    -0.24287567
H     -0.32323342    -1.62514231     1.63313267
H     -1.28718448    -0.11578648     1.99636088
H     -1.21751311    -1.60973491    -0.72482565
H     -2.65876298     0.98088844     0.12094703
H     -2.61966820     0.35963860    -1.51540111
H     -3.91032202    -1.71451619    -0.71926887
H     -4.94223343    -1.68881298     1.55428913
H     -4.08738690    -0.12985508     1.94049422
H     -5.22759529     0.99805503    -0.00185463
H     -6.09452532    -0.55036033    -0.40641509
      18
Molecule      17283 -1703.31609525   OC1CC1CC1CO1
O     -0.00730747     1.44099338     0.31479787
C     -0.05555487     0.07669910     0.00406828
C     -0.61468148    -0.89427168     1.01476234
C     -1.41430093    -0.51690656    -0.22115111
C     -2.66352981     0.33277378    -0.09654139
C     -3.87177041    -0.49049582     0.27938226
C     -5.21162795    -0.20977407    -0.24839710
O     -4.44015480    -1.29896279    -0.75831807
H      0.68571302     1.57021854     0.97019550
H      0.75467849    -0.26933487    -0.63763478
H     -0.18684064    -1.88818520     1.08801901
H     -0.94110223    -0.46889875     1.95904103
H     -1.47428856    -1.27523192    -0.99645943
H     -2.50270031     1.11538087     0.65217953
H     -2.86406100     0.83879267    -1.04835211
H     -3.80475541    -1.00381473     1.24069047
H     -6.09413539    -0.48838051     0.32635305
H     -5.35217466     0.62467609    -0.93493906
      19
Molecule      17284 -1761.35632856   OC1CC1CN1CC1
O     -0.00317315     1.37949258     0.10575661
C     -0.02880397    -0.02010345     0.15180867
C     -0.74150003    -0.71557864     1.28492076
C     -1.34902761    -0.68204576    -0.10697782
C     -2.58249593     0.14373288    -0.39453708
N     -3.79357372    -0.65041797    -0.19617871
C     -4.39680588    -0.60112719     1.13053674
C     -5.03106262     0.09925655    -0.02063672
H      0.60382034     1.68649448     0.78698133
H      0.85922365    -0.50115834    -0.25856000
H     -0.34339986    -1.64862181     1.66867128
H     -1.19467100    -0.07187093     2.03213383
H     -1.31199251    -1.61117377    -0.66788271
H     -2.57293183     1.05940076     0.21906016
H     -2.57169119     0.46519904    -1.44346412
H     -4.80328160    -1.53679737     1.50395791
H     -3.92199264     0.02199783     1.88681100
H     -4.97536677     1.18720219    -0.02949406
H     -5.90991393    -0.31445823    -0.50739656
      18
Molecule      17285 -1698.35249535   OC1CC1OC1CC1
O     -0.11564424     1.36500014     0.16639922
C     -0.06968982    -0.02485363     0.24690277
C     -0.98209154    -0.75258424     1.21395383
C     -1.23795911    -0.80286665    -0.27953306
O     -2.23333161     0.00640863    -0.83920373
C     -3.53388063    -0.50682413    -0.74207466
C     -4.41769877    -0.10446807     0.40759715
C     -4.64646336     0.45809712    -0.98304033
H     -0.92204408     1.58116426    -0.32001016
H      0.93079697    -0.41572356     0.08516185
H     -0.62795630    -1.65244717     1.70594492
H     -1.64051946    -0.12888151     1.80686764
H     -1.07535181    -1.73902254    -0.81252782
H     -3.63033217    -1.51824002    -1.13431557
H     -5.11787870    -0.83096621     0.80505084
H     -3.99606416     0.57048873     1.14276612
H     -4.36337409     1.49152142    -1.14863447
H     -5.50508867     0.12596178    -1.55514409
      20
Molecule      17286 -1935.02898675   CC12CCC1C1CC21
C     -0.00988891     1.51894761    -0.01449809
C     -0.00125664     0.00678315     0.00623951
C     -1.37555986    -0.73970567     0.00086208
C     -0.95326070    -1.52508536     1.28586483
C      0.42224121    -0.79497693     1.27706010
C      1.60039840    -1.40970976     0.48983387
C      1.15408644    -2.14153851    -0.74469124
C      1.17665681    -0.64072115    -0.77026814
H      0.98483302     1.92222443     0.20851545
H     -0.30705746     1.89940029    -1.00015836
H     -0.71062309     1.92417075     0.72391661
H     -2.22482771    -0.06945966     0.16055912
H     -1.58485351    -1.34420920    -0.88560577
H     -1.56220971    -1.28120712     2.15979099
H     -0.91492297    -2.61374742     1.19438197
H      0.71571954    -0.26824425     2.18661613
H      2.59466362    -1.55813477     0.89511792
H      1.95740272    -2.61324269    -1.30291382
H      0.22513270    -2.70264986    -0.77640011
H      1.79218042    -0.10001379    -1.48166823
      19
Molecule      17287 -1810.46584712   CC12CCC1C1NC21
C     -0.02300573     1.54122922    -0.01107645
C      0.00809971     0.03000547     0.01326854
C     -1.31349347    -0.75740139     0.28252817
C     -0.61739462    -1.54066680     1.43991177
C      0.70714726    -0.77025692     1.16725446
C      1.68196590    -1.36016806     0.12449053
N      0.87466365    -2.09156667    -0.88343102
C      1.00897287    -0.61972153    -0.98012623
H      0.99029289     1.96045545    -0.02022552
H     -0.54283010     1.91202358    -0.90364218
H     -0.54253231     1.94137205     0.86627998
H     -2.12998747    -0.11039591     0.61589136
H     -1.66086361    -1.37333204    -0.54824051
H     -1.03763151    -1.33197707     2.42682457
H     -0.55836127    -2.62026174     1.29624091
H      1.18711335    -0.24597245     1.99512433
H      2.72642848    -1.61179812     0.26737164
H      1.52821800    -2.49674417    -1.55255895
H      1.41553659    -0.16494610    -1.87740624
      18
Molecule      17288 -1748.97493923   CC12CCC1C1OC21
C     -0.02172363     1.54979179    -0.01363813
C      0.00801526     0.03925253     0.02087574
C     -1.30901187    -0.75647903     0.28301252
C     -0.61288699    -1.54123139     1.43930252
C      0.70882733    -0.76425013     1.17512063
C      1.66762792    -1.36364342     0.11987344
O      0.87938604    -2.05062168    -0.86172410
C      1.00218049    -0.62913937    -0.97093955
H      0.99118763     1.96972494    -0.02854919
H     -0.54393716     1.91368825    -0.90741391
H     -0.53845924     1.95648398     0.86208613
H     -2.13051636    -0.11665270     0.61679562
H     -1.65284661    -1.36910921    -0.55220751
H     -1.03767455    -1.33899772     2.42524577
H     -0.54909588    -2.62089350     1.29521912
H      1.19527550    -0.24653568     2.00302735
H      2.69293525    -1.69768339     0.23716516
H      1.37649015    -0.24079301    -1.91351533
      19
Molecule      17289 -1808.55194324   CC12CCC1N1CC21
C     -0.02918638     1.50659578    -0.03975335
C     -0.01026873    -0.00396565     0.00763738
C     -1.36847313    -0.77508438    -0.02356044
C     -0.93575793    -1.57219897     1.25078031
C      0.41838986    -0.81590347     1.25707211
N      1.63115945    -1.40396422     0.55057161
C      1.18518188    -2.14523494    -0.64429007
C      1.17933386    -0.67467893    -0.71227659
H      0.95877473     1.92262854     0.18780405
H     -0.31961299     1.86585538    -1.03501669
H     -0.74254967     1.91808115     0.68236932
H     -2.23105183    -0.12481913     0.14436506
H     -1.55712580    -1.36632473    -0.92377005
H     -1.54075519    -1.33824762     2.13033488
H     -0.88452500    -2.66025489     1.16141416
H      0.73400692    -0.34584330     2.18944215
H      2.01004630    -2.65859284    -1.13072814
H      0.26288195    -2.71657077    -0.63233839
H      1.89106137    -0.12449164    -1.32322715
      18
Molecule      17290 -1747.82847943   CC12COC1C1CC21
C     -0.00168911     1.53534068    -0.03044827
C     -0.00383368     0.02512470    -0.00268269
C     -1.34715865    -0.73587763     0.08376237
O     -0.86594272    -1.53892366     1.19349508
C      0.38513624    -0.80708929     1.23681720
C      1.57913233    -1.42981301     0.48369944
C      1.10144274    -2.16272197    -0.73477904
C      1.15256188    -0.66224619    -0.78107889
H      0.99990683     1.92982141     0.17398971
H     -0.30791657     1.91187142    -1.01403303
H     -0.68764631     1.94917713     0.71607859
H     -2.19555230    -0.10963237     0.38985091
H     -1.64270483    -1.34703166    -0.77711640
H      0.59164419    -0.37405365     2.21925493
H      2.56796538    -1.57915793     0.90032865
H      1.88182663    -2.65742025    -1.30425717
H      0.16247942    -2.70384724    -0.70179061
H      1.77608162    -0.14008249    -1.49806582
      17
Molecule      17291 -1621.69468359   CC12COC1C1CN21
C      0.03521109     1.52679748    -0.05491872
C     -0.01818266     0.02633894     0.04334935
C     -1.32809323    -0.68298346     0.43563600
O     -0.62571855    -1.52555501     1.38912168
C      0.62235257    -0.83704146     1.13815076
C      1.52069938    -1.45795664     0.05905456
C      0.72157680    -2.08424199    -1.00416117
N      0.86054707    -0.61497284    -1.03577601
H      1.07133272     1.86995768    -0.12637456
H     -0.48715456     1.86692798    -0.95622879
H     -0.43264056     1.99727149     0.81549586
H     -2.04836287    -0.02790589     0.94219877
H     -1.84918972    -1.25917418    -0.33754597
H      1.10000704    -0.46153126     2.04562547
H      2.60062992    -1.54696527     0.12600352
H      1.26065140    -2.55562251    -1.82032895
H     -0.22222241    -2.55571486    -0.75385214
      17
Molecule      17292 -1620.12590992   CC12COC1C1NC21
C     -0.03161897     1.54862685    -0.02803720
C      0.01788664     0.03974575     0.00315737
C     -1.29830648    -0.77936122     0.06093077
O     -0.86018111    -1.48487431     1.25204312
C      0.39079753    -0.78384133     1.26043355
C      1.56862527    -1.42589302     0.48074936
N      0.99808936    -2.09210462    -0.71350800
C      1.20979017    -0.63220796    -0.73519308
H      0.95568560     1.98084164     0.17118208
H     -0.35845939     1.91276624    -1.00962030
H     -0.72679008     1.93802659     0.72267413
H     -2.19077576    -0.17550376     0.26889236
H     -1.48373464    -1.46208023    -0.77218440
H      0.64555291    -0.33949588     2.22719537
H      2.53523996    -1.72606348     0.86756323
H      1.77770789    -2.52051349    -1.21136999
H      1.84473743    -0.16784833    -1.48112191
      16
Molecule      17293 -1558.01502268   CC12COC1C1OC21
C     -0.02907158     1.55929912    -0.02736465
C      0.01587775     0.05085310     0.01183536
C     -1.29454855    -0.77615644     0.06505733
O     -0.85407464    -1.48488123     1.25343731
C      0.39021136    -0.77587373     1.26949581
C      1.55902597    -1.42790956     0.47138101
O      0.99795685    -2.05173690    -0.68540295
C      1.19870983    -0.64175891    -0.72786898
H      0.95899913     1.99106245     0.16860016
H     -0.35579214     1.91819795    -1.01071729
H     -0.72235668     1.95472459     0.72169029
H     -2.19097885    -0.17944355     0.27412087
H     -1.47757280    -1.45557798    -0.77191057
H      0.64915902    -0.33731644     2.23749608
H      2.51108853    -1.80939189     0.82384014
H      1.80928800    -0.24585265    -1.53284683
      18
Molecule      17294 -1750.35420504   CC12OCC1C1CC21
C     -0.09589308     1.48463320    -0.01185036
C      0.04565711    -0.01212381     0.05240134
O     -1.23379244    -0.71319125    -0.01580283
C     -0.96166384    -1.42276276     1.22080262
C      0.45503871    -0.82673517     1.29997072
C      1.58214601    -1.48676351     0.47345729
C      1.07856096    -2.14507027    -0.78134624
C      1.19966827    -0.65187564    -0.76168482
H      0.87401767     1.97084923     0.13623636
H     -0.47865736     1.78420467    -0.99428689
H     -0.79209102     1.84591640     0.75037244
H     -1.63525183    -1.09231060     2.02154174
H     -1.04656206    -2.50965601     1.10627741
H      0.76872568    -0.34377936     2.22464176
H      2.56987017    -1.70139501     0.86262735
H      1.84230665    -2.65751581    -1.35773535
H      0.09767193    -2.60407006    -0.83337717
H      1.83489533    -0.11066285    -1.45390586
      17
Molecule      17295 -1622.79470769   CC12OCC1C1NC21
C     -0.07207738     1.51181738    -0.00860601
C      0.02394914     0.01133902     0.06325800
O     -1.24951805    -0.66245530    -0.00332029
C     -0.93834747    -1.47000940     1.16223160
C      0.45188288    -0.81320774     1.30580240
C      1.61018359    -1.41005526     0.47387511
N      1.00919654    -2.11585884    -0.67753870
C      1.18640727    -0.64891791    -0.74079596
H      0.91432355     1.97181101     0.11334873
H     -0.47094523     1.81562593    -0.98332700
H     -0.73898565     1.89650815     0.76792978
H     -1.62811723    -1.25080049     1.98604763
H     -0.94626455    -2.53831919     0.93242579
H      0.72225912    -0.34117565     2.24906051
H      2.60176064    -1.66389593     0.82760208
H      1.77284525    -2.52854017    -1.21214220
H      1.77250379    -0.19785559    -1.53407753
      16
Molecule      17296 -1560.87583835   CC12OCC1C1OC21
C     -0.07345986     1.52179677     0.00416928
C      0.03674685     0.02286906     0.06403232
O     -1.21311510    -0.66085028     0.27517009
C     -0.64919386    -1.46790286     1.34181842
C      0.73354588    -0.80071376     1.18240000
C      1.66336563    -1.40722737     0.10305238
O      0.84433262    -2.07147620    -0.85905738
C      0.98954670    -0.65722120    -0.97736535
H      0.91491500     1.98118470    -0.10417954
H     -0.68231100     1.81793539    -0.85766147
H     -0.54680153     1.91463699     0.90812996
H     -1.14528630    -1.25846328     2.29646517
H     -0.69872047    -2.53644870     1.11631004
H      1.20960164    -0.33129698     2.04154277
H      2.68866350    -1.74456590     0.20188186
H      1.35010647    -0.27443283    -1.92708667
      17
Molecule      17297 -1622.75956716   CC12OCC1N1CC21
C     -0.11859280     1.46523240    -0.04249793
C      0.03637196    -0.02716991     0.04801005
O     -1.22662793    -0.75010075    -0.04360842
C     -0.94912556    -1.46928864     1.18800252
C      0.44978510    -0.85040477     1.27659493
N      1.61140771    -1.49009665     0.53317668
C      1.11294415    -2.15589786    -0.68818643
C      1.20864872    -0.68978113    -0.70734885
H      0.84193673     1.96423289     0.12084892
H     -0.48312973     1.74512808    -1.03742816
H     -0.83627392     1.82875404     0.69793655
H     -1.62243953    -1.15037042     1.99380886
H     -1.02114043    -2.55655235     1.07147512
H      0.78741113    -0.42778082     2.22154143
H      1.89907339    -2.71304554    -1.18868590
H      0.13680499    -2.62708215    -0.71297537
H      1.94680417    -0.14676292    -1.29099971
      18
Molecule      17298 -1749.32320698   OC12CCC1C1CC21
O     -0.06359172     1.39465973    -0.05492563
C      0.01741389     0.00098820     0.00737462
C     -1.36770578    -0.69422408    -0.00332411
C     -0.96159960    -1.51290058     1.26799847
C      0.42134273    -0.79491063     1.29019508
C      1.60944104    -1.41267825     0.51064896
C      1.17336804    -2.14053381    -0.72934777
C      1.20878413    -0.63894301    -0.75494874
H      0.82754991     1.75194978     0.03051526
H     -2.16407944     0.02848431     0.18653890
H     -1.61876410    -1.26540742    -0.90058504
H     -1.57787396    -1.28894406     2.14128696
H     -0.92801725    -2.59819461     1.14562968
H      0.70059476    -0.26582196     2.20192846
H      2.59711592    -1.56955026     0.92866788
H      1.97541628    -2.62322163    -1.27996332
H      0.23486562    -2.68387844    -0.77233644
H      1.82111270    -0.09566106    -1.46808201
      17
Molecule      17299 -1623.80248790   OC12CCC1C1NC21
O     -0.04700896     1.41706946    -0.00080824
C      0.00492663     0.02004102    -0.01314809
C      0.43212853    -0.71788148    -1.31870445
C     -0.90848711    -1.52141176    -1.28947753
C     -1.33631788    -0.76534156     0.00406723
C     -0.92141226    -1.37351475     1.36521513
N      0.35729026    -2.10230272     1.16359899
C      0.37129181    -0.63454130     1.35178638
H      0.85802205     1.74998649     0.00167845
H      0.50232475    -0.02028053    -2.15731837
H      1.34276228    -1.31561691    -1.25489949
H     -1.56124828    -1.32340561    -2.14223312
H     -0.78920138    -2.59788128    -1.16612109
H     -2.27931262    -0.21996615     0.01017164
H     -1.57049528    -1.63561813     2.19222825
H      0.60715142    -2.52440858     2.05728843
H      0.93301147    -0.17376175     2.15724049
      16
Molecule      17300 -1561.94448697   OC12CCC1C1OC21
O     -0.04248613     1.42489395     0.00198363
C      0.00190092     0.02989525    -0.02009890
C      0.42934015    -0.71690640    -1.31928404
C     -0.90912193    -1.52329215    -1.28430627
C     -1.34297274    -0.75506836    -0.00029153
C     -0.91328260    -1.37045649     1.35463222
O      0.33130972    -2.06153507     1.15739358
C      0.36787205    -0.64481772     1.34024998
H      0.86347203     1.75538935     0.01404638
H      0.49625819    -0.02620509    -2.16360355
H      1.34443624    -1.30849984    -1.25442532
H     -1.55939807    -1.33746610    -2.14121042
H     -0.79003225    -2.59878604    -1.14962054
H     -2.28820989    -0.21377955     0.00667980
H     -1.53113780    -1.71213443     2.17759669
H      0.98746967    -0.25360486     2.14185734
      17
Molecule      17301 -1622.50542583   OC12CCC1N1CC21
O     -0.08609858     1.37460970    -0.09379422
C      0.00533546    -0.01227618     0.00217611
C     -1.36190090    -0.73633657    -0.03222565
C     -0.94589406    -1.55452126     1.23658068
C      0.41558050    -0.81097035     1.26996084
N      1.63545035    -1.40118986     0.56852764
C      1.20658750    -2.14933919    -0.62909092
C      1.20840661    -0.67887078    -0.70318902
H      0.79213448     1.74969757     0.03870879
H     -2.17794570    -0.03577077     0.15561021
H     -1.58549438    -1.30459180    -0.93864259
H     -1.55899203    -1.33045113     2.11223719
H     -0.90044604    -2.64050811     1.12767846
H      0.71929446    -0.34142443     2.20581418
H      2.03459048    -2.67408501    -1.09830282
H      0.27760032    -2.71027382    -0.63350450
H      1.92140094    -0.12334193    -1.30935130
      16
Molecule      17302 -1560.94737443   OC12COC1C1CC21
O     -0.05246445     1.41020304    -0.05670665
C      0.02071481     0.02258457     0.00349263
C     -1.33932910    -0.68938960     0.07335545
O     -0.87635607    -1.52703595     1.16778373
C      0.38318929    -0.81473065     1.25261975
C      1.58423268    -1.44228988     0.50434241
C      1.11854612    -2.15796116    -0.72775489
C      1.18998327    -0.65613852    -0.76080315
H      0.84360903     1.76407348    -0.07031604
H     -2.14415425    -0.01753860     0.39378835
H     -1.66274799    -1.27435482    -0.79439534
H      0.57622061    -0.39109527     2.24082315
H      2.56439959    -1.60850509     0.93494116
H      1.89894552    -2.65980941    -1.29097124
H      0.16820493    -2.67989194    -0.71750210
H      1.81486584    -0.13144267    -1.47610339
      15
Molecule      17303 -1432.38574445   OC12COC1C1NC21
O     -0.09249938     1.41998555    -0.06656574
C      0.03492341     0.03770646     0.00662578
C     -1.29429179    -0.74047150     0.05193072
O     -0.86728512    -1.47735485     1.22950893
C      0.38858051    -0.78732422     1.27364623
C      1.57384455    -1.43089458     0.49623405
N      1.01468443    -2.08524869    -0.70763283
C      1.24093061    -0.62603883    -0.72135049
H      0.78089498     1.81659342     0.02689546
H     -2.14902309    -0.09178510     0.27471479
H     -1.51018663    -1.40224079    -0.78977874
H      0.63171739    -0.35245695     2.24686651
H      2.53328193    -1.73923737     0.89432562
H      1.79322972    -2.52151830    -1.20085131
H      1.87812266    -0.15974992    -1.46519233
      14
Molecule      17304 -1369.73143401   OC12COC1C1OC21
O     -0.09250825     1.42993483    -0.06738611
C      0.03449832     0.05043065     0.01381940
C     -1.28885522    -0.73633237     0.05491234
O     -0.86170171    -1.47351756     1.23185436
C      0.38891348    -0.77724318     1.28326012
C      1.56305147    -1.43236624     0.48808537
O      1.01173412    -2.04465768    -0.67935833
C      1.23242295    -0.63733667    -0.71549011
H      0.77822427     1.83331148     0.02203166
H     -2.14850512    -0.09393471     0.27571740
H     -1.50052904    -1.39624100    -0.78987960
H      0.63535785    -0.34804757     2.25784562
H      2.50657747    -1.82497276     0.85134053
H      1.84962645    -0.23987769    -1.51584275
      18
Molecule      17305 -1734.81958063   CC12C(O)C1C1CC21
C     -0.01039970     1.49281245     0.00547651
C     -0.01438837    -0.00913107    -0.03215763
C     -0.91338888    -0.84793990     0.81164301
O     -1.85725222    -1.76608407     0.32600781
C      0.57205442    -1.03882696     0.97684848
C      1.32434497    -1.73096315    -0.18680431
C      0.46013715    -2.22229715    -1.32061656
C      0.73678711    -0.74821563    -1.17937501
H      1.00037046     1.89089554    -0.14312999
H     -0.64658708     1.90638312    -0.78756802
H     -0.38229341     1.87040434     0.96309741
H     -1.30605903    -0.25448873     1.64326481
H     -1.91156390    -2.48750711     0.96271965
H      1.05252075    -0.84389624     1.92947992
H      2.36008742    -2.02785701    -0.08445684
H      1.03054768    -2.68705848    -2.12118075
H     -0.52621818    -2.63094424    -1.16272371
H      1.25804127    -0.18295548    -1.94185426
      17
Molecule      17306 -1610.15603948   CC12C(O)C1C1CN21
C      0.03462196     1.48303041     0.01752630
C     -0.02865505    -0.01350714     0.02185396
C     -0.93840329    -0.81461951     0.89459526
O     -1.95891017    -1.67599261     0.46336681
C      0.53930586    -1.08688083     0.98531224
C      1.15382617    -1.73485583    -0.26196229
C      0.21629996    -2.08022115    -1.35250617
N      0.63564944    -0.66643915    -1.17931942
H      1.05480675     1.82603676    -0.17991628
H     -0.60917415     1.88530592    -0.77385563
H     -0.29741989     1.89811606     0.97366116
H     -1.24910978    -0.19918901     1.74386525
H     -2.01336251    -2.40088604     1.09637773
H      1.09147715    -0.96362942     1.90954138
H      2.20473273    -2.00591096    -0.28767890
H      0.66542956    -2.50444334    -2.24738537
H     -0.80251703    -2.37149656    -1.15006858
      17
Molecule      17307 -1614.53480055   CC12C(O)C1C1NC21
C     -0.01750126     1.52291577     0.00290421
C     -0.01497916     0.02157353     0.01149920
C     -0.90043664    -0.84169256     0.87759897
O     -1.80719940    -1.81456809     0.49661195
C      0.59864385    -0.97202266     1.04741114
C      1.30745753    -1.69599093    -0.12050525
N      0.28583777    -2.20641057    -1.08500381
C      0.71629402    -0.77713522    -1.10715687
H      0.98554222     1.93092749    -0.17453258
H     -0.67792715     1.91367910    -0.78156045
H     -0.37137602     1.91821490     0.96027217
H     -1.32452862    -0.25260711     1.69072863
H     -1.35726228    -2.30260812    -0.21566545
H      1.10868655    -0.74614632     1.97693660
H      2.29088394    -2.14527753    -0.07974243
H      0.78310322    -2.68716447    -1.83342204
H      1.13293701    -0.34237182    -2.00698544
      16
Molecule      17308 -1551.78385365   CC12C(O)C1C1OC21
C     -0.01125677     1.52654463    -0.00295260
C     -0.01346040     0.02542464     0.01605067
C     -0.89749031    -0.83545364     0.88189833
O     -1.80416406    -1.81151032     0.50139658
C      0.59943375    -0.96726400     1.05700140
C      1.29435922    -1.69948251    -0.11822194
O      0.30450468    -2.18049456    -1.05951416
C      0.71043030    -0.79441221    -1.09762560
H      0.99136726     1.93068908    -0.18922807
H     -0.67549118     1.91234306    -0.78631996
H     -0.35804420     1.92972449     0.95358041
H     -1.32885285    -0.24829764     1.69177171
H     -1.36940054    -2.30818129    -0.20510426
H      1.11190093    -0.74105162     1.98468368
H      2.24164750    -2.22343079    -0.09596013
H      1.07619540    -0.41335907    -2.04392804
      17
Molecule      17309 -1608.62554388   CC12C(O)C1N1CC21
C     -0.04638460     1.48852393    -0.01114869
C     -0.05516424    -0.01357078    -0.01401805
C     -0.92818720    -0.85264144     0.85356518
O     -1.91738913    -1.73742008     0.39767650
C      0.56445427    -1.05070720     0.95279733
N      1.32996833    -1.73353762    -0.15359938
C      0.41469413    -2.25514826    -1.20058644
C      0.67133879    -0.80130522    -1.12659711
H      0.95748871     1.87920047    -0.21281851
H     -0.71833648     1.88650719    -0.78176567
H     -0.37464267     1.88647388     0.95378249
H     -1.26014356    -0.26604776     1.71590703
H     -2.02833720    -2.41961256     1.06980981
H      1.09791130    -0.91946389     1.88815514
H      0.97052026    -2.79642757    -1.96235618
H     -0.55044742    -2.66048649    -0.93958105
H      1.27206571    -0.27296535    -1.86154991
      20
Molecule      17310 -1917.97516191   CC1C2C3CC3C12C
C     -0.20874829     1.60722914    -0.03581456
C      0.10606668     0.11222297     0.04132659
C      1.35562546    -0.67046708    -0.31968447
C      2.71399384    -0.13846674     0.20613011
C      2.65179741     1.15478568     0.96642067
C      2.15863608    -0.11145197     1.62075659
C      0.80453419    -0.69396385     1.10691576
C      0.15311665    -1.81638756     1.86333689
H      0.38647081     2.11972364    -0.79755358
H     -1.26093581     1.74546411    -0.30402030
H     -0.05417718     2.11740555     0.91834874
H     -0.74372115    -0.47448816    -0.30987147
H      1.31319428    -1.46220580    -1.05924540
H      3.65279081    -0.56004263    -0.12968798
H      3.61753185     1.47743207     1.34814218
H      2.01049607     1.97579300     0.68416751
H      2.61959157    -0.49469452     2.52288731
H     -0.31396331    -1.45696025     2.78969880
H     -0.62639422    -2.29746490     1.26357736
H      0.88308967    -2.58598063     2.14328457
      18
Molecule      17311 -1730.17036297   CC1C2C3CC3C12O
C     -0.22047457     1.59271745    -0.05730557
C      0.09534595     0.10237352     0.07232215
C      1.34623058    -0.68932075    -0.29771270
C      2.70877326    -0.13001937     0.20036465
C      2.65037840     1.15465396     0.98435541
C      2.19399262    -0.12452236     1.63089695
C      0.83067926    -0.69033013     1.12330715
O      0.24873676    -1.75963327     1.78641853
H      0.44999750     2.10033622    -0.75604885
H     -1.23776304     1.72007441    -0.44042471
H     -0.17151023     2.11692369     0.90185603
H     -0.75364560    -0.51389341    -0.22392203
H      1.29778307    -1.48459208    -1.03098602
H      3.64720897    -0.53141815    -0.15970185
H      3.62327683     1.49142796     1.33458740
H      1.98143321     1.96638565     0.74108645
H      2.66945953    -0.54507941     2.50768877
H     -0.32382291    -1.40754070     2.47796765
      19
Molecule      17312 -1793.70067663   CC1C2C3CN3C12C
C     -0.03454917     1.63768150     0.02963713
C      0.11983303     0.11701553     0.06851357
C      1.30078829    -0.74899350    -0.30094801
C      2.61218671    -0.38027875     0.41054731
C      2.56179628     0.74210479     1.37317981
N      2.00915444    -0.56507867     1.77754634
C      0.68199991    -0.85791044     1.08528395
C     -0.12743332    -1.93151468     1.74658568
H      0.83601452     2.13782979    -0.40096707
H     -0.89358104     1.89824223    -0.59653426
H     -0.22034845     2.06482143     1.02069155
H     -0.77368893    -0.36439804    -0.32949757
H      1.27739453    -1.45693118    -1.12070394
H      3.54632926    -0.87380925     0.16035485
H      3.48852459     0.95554469     1.90119608
H      1.92275182     1.60102523     1.24508174
H     -0.55948283    -1.56595724     2.68627891
H     -0.94736875    -2.26244863     1.10210243
H      0.49992219    -2.79569809     1.98669482
      19
Molecule      17313 -1793.98995850   CC1C2C3NC3C12C
C     -0.08266633     1.62805168    -0.03079407
C      0.14275750     0.11998027     0.05790542
C      1.39194409    -0.70281182    -0.19812762
C      2.68351526    -0.17489110     0.47733452
N      2.40044038     1.12085610     1.14706437
C      2.02567465    -0.16415562     1.79556148
C      0.70596579    -0.72508526     1.17584953
C     -0.03729400    -1.83775889     1.85786790
H      0.61364566     2.10004632    -0.72714057
H     -1.10113036     1.82423177    -0.38508556
H      0.04665952     2.12016253     0.93266155
H     -0.69343706    -0.43013965    -0.37634484
H      1.41423007    -1.48994708    -0.94306847
H      3.69191420    -0.45453184     0.20151350
H      3.27270423     1.42090532     1.58409131
H      2.40645424    -0.43218729     2.77324737
H     -0.59192500    -1.47256292     2.73187942
H     -0.75897601    -2.30260711     1.17846873
H      0.64511540    -2.62300530     2.20646564
      17
Molecule      17314 -1605.93854834   CC1C2C3NC3C12O
C     -0.09811931     1.61664398    -0.04370134
C      0.12583974     0.11102336     0.07056764
C      1.38037572    -0.72031369    -0.18881974
C      2.67593833    -0.17711636     0.47340483
N      2.39115783     1.11391848     1.15944604
C      2.03939794    -0.17721254     1.80222236
C      0.71442152    -0.72596605     1.17696651
O      0.05078269    -1.78564746     1.77200640
H      0.66343984     2.09308565    -0.66263609
H     -1.07664261     1.80835401    -0.49836448
H     -0.07067358     2.10956162     0.92937284
H     -0.70960329    -0.46372150    -0.33113325
H      1.39622821    -1.50386642    -0.93571481
H      3.68335246    -0.44577934     0.18428876
H      3.26816093     1.42365625     1.58051910
H      2.42811121    -0.47205954     2.76852200
H     -0.63989805    -1.42579745     2.34037321
      18
Molecule      17315 -1733.97244284   CC1C2C3OC3C12C
C     -0.04955623     1.63075342    -0.06554373
C      0.18828579     0.13297453     0.03503060
C      1.45231670    -0.67850091    -0.16795865
C      2.70579161    -0.16140048     0.59555433
O      2.41086407     1.06532709     1.27849689
C      1.98920250    -0.17218212     1.86440728
C      0.69330806    -0.72131873     1.17190873
C     -0.07131866    -1.85374880     1.79559414
H     -0.10769188     1.92311023    -1.12051666
H     -1.01351440     1.88056051     0.39330853
H      0.72860122     2.21505341     0.41451257
H     -0.62807205    -0.41152820    -0.44565147
H      1.52032933    -1.46429129    -0.91124331
H      3.74227632    -0.36276352     0.35309280
H      2.31059697    -0.38668355     2.87747866
H     -0.67049783    -1.51014947     2.64840865
H     -0.75485433    -2.31135332     1.07336628
H      0.60058697    -2.63993293     2.16145232
      16
Molecule      17316 -1545.13413581   CC1C2C3OC3C12O
C     -0.05544051     1.61234212    -0.03265594
C      0.12921574     0.09870475     0.03801830
C      1.38536457    -0.73151378    -0.21408543
C      2.65842542    -0.17183247     0.48700981
O      2.34589768     1.05551841     1.16970210
C      2.00524783    -0.19054750     1.78891736
C      0.69227656    -0.76120540     1.13881595
O      0.03224348    -1.83622411     1.70444225
H      0.68860599     2.07922742    -0.68133402
H     -1.04628430     1.84524534    -0.43693034
H      0.03100818     2.08417215     0.94722782
H     -0.70521471    -0.45083013    -0.39810496
H      1.42060563    -1.50564323    -0.96960284
H      3.68918740    -0.33557320     0.19823879
H      2.37485407    -0.39767207     2.78660097
H     -0.66784164    -1.49571546     2.27337847
      19
Molecule      17317 -1792.51782128   CC1C2N3CC3C12C
C     -0.01953634     1.60159992    -0.02767709
C      0.15454970     0.08524547     0.02468651
C      1.29308562    -0.85771772    -0.33876760
N      2.72144071    -0.57807992     0.07499389
C      2.82887588     0.74683538     0.70931101
C      2.20668189    -0.36164407     1.47192852
C      0.76893409    -0.78803046     1.08555369
C      0.02332404    -1.79171571     1.91720753
H      0.45312611     2.04530607    -0.91043493
H     -1.08639182     1.84116453    -0.08034324
H      0.37472205     2.10106674     0.86010868
H     -0.74712219    -0.41414289    -0.33388875
H      1.16598314    -1.62104231    -1.09793103
H      3.85804508     0.97935995     0.97381441
H      2.27201429     1.58723666     0.32611737
H      2.71387359    -0.82597903     2.31322835
H     -0.36765044    -1.33761162     2.83658349
H     -0.82684855    -2.20449245     1.36507715
H      0.67043991    -2.62664374     2.21079228
      17
Molecule      17318 -1604.07421770   CC1C2N3CC3C12O
C     -0.03756740     1.58966583    -0.04585547
C      0.14310042     0.07645109     0.04410440
C      1.29020572    -0.87717844    -0.31364186
N      2.72022042    -0.58101800     0.08977634
C      2.82974375     0.74558262     0.72457032
C      2.22144951    -0.36486771     1.49299148
C      0.78122246    -0.78017865     1.09860639
O      0.11263164    -1.74237000     1.83351894
H      0.44897974     2.01417745    -0.93024647
H     -1.10385438     1.82482850    -0.12310650
H      0.34171954     2.11251737     0.83564486
H     -0.75204909    -0.45217942    -0.28638762
H      1.15795390    -1.64190061    -1.06849325
H      3.86169239     0.98571651     0.97125640
H      2.25956898     1.58270357     0.35275629
H      2.72048418    -0.84899819     2.32691566
H     -0.44460818    -1.29583233     2.48102892
      19
Molecule      17319 -1793.51556134   CC1N2C3CC3C12C
C     -0.03880984     1.63294480    -0.00501403
C      0.06811260     0.11657893     0.12164213
N      1.16070328    -0.78619749    -0.35044825
C      2.53892959    -0.35025159     0.09391079
C      2.71343745     0.89731914     0.91500376
C      2.17062941    -0.34957123     1.55913119
C      0.74838626    -0.75526195     1.11080876
C      0.09279516    -1.93756141     1.76564348
H      0.65232415     2.02835922    -0.75395720
H     -1.05030856     1.89050093    -0.33173127
H      0.13817667     2.15315730     0.93948201
H     -0.85496905    -0.36023833    -0.20789136
H      3.36600422    -0.82254668    -0.42059638
H      3.75725803     1.07102635     1.16629316
H      2.15192369     1.80814405     0.78521396
H      2.66194861    -0.84122826     2.38867845
H     -0.28549442    -1.67068320     2.76024474
H     -0.74498942    -2.30333743     1.16578663
H      0.80701889    -2.75972913     1.88844467
      19
Molecule      17320 -1790.29957531   CN1C2C3CC3C12C
C     -0.09326899     1.53853364     0.01942583
N      0.17852634     0.10576497     0.06771037
C      1.29868427    -0.67141119    -0.38164316
C      2.72302536    -0.21760301     0.08979648
C      2.75586333     1.03700395     0.91575964
C      2.24476076    -0.23659084     1.53337555
C      0.82361305    -0.71760707     1.04735923
C      0.05420994    -1.75106414     1.81632645
H      0.54351344     2.04992245    -0.70971374
H     -1.13546746     1.69138646    -0.28675869
H      0.03683373     2.01543363     0.99680751
H      1.15878484    -1.38645368    -1.18749750
H      3.62146729    -0.66873408    -0.31151047
H      3.75286766     1.30922519     1.25340696
H      2.12877302     1.89188009     0.71500620
H      2.73478012    -0.69757498     2.38185397
H     -0.36634589    -1.32480393     2.73609127
H     -0.77050301    -2.13596502     1.21120062
H      0.69999314    -2.58722785     2.10700470
      18
Molecule      17321 -1665.99685210   CN1C2C3NC3C12C
C     -0.22521346     1.55263958    -0.03291622
N      0.17117070     0.14934626     0.08457177
C      1.38895629    -0.50651461    -0.29204836
C      2.70778530     0.17411006     0.22533814
N      2.35979108     1.44901115     0.89879054
C      2.19746059     0.15608976     1.60775836
C      0.86422944    -0.54676024     1.12463464
C      0.20557036    -1.63035738     1.92580795
H      0.41289430     2.09105370    -0.73597301
H     -1.26110063     1.59029619    -0.39420444
H     -0.16756416     2.06958811     0.92711335
H      1.38112745    -1.26787690    -1.06677190
H      3.70480276    -0.02108609    -0.14721082
H      3.23403312     1.85889033     1.22847242
H      2.71547894    -0.05433271     2.53479909
H     -0.31945258    -1.21387588     2.79464817
H     -0.52474109    -2.16240122     1.31099103
H      0.94264107    -2.35045041     2.29931712
      17
Molecule      17322 -1605.07133025   CN1C2C3OC3C12C
C     -0.17229530     1.55911744    -0.01734693
N      0.16925351     0.13816161     0.08166855
C      1.38287924    -0.52689473    -0.29593045
C      2.69548549     0.17610959     0.22759861
O      2.34277627     1.39753646     0.88604243
C      2.19053363     0.16279427     1.59398337
C      0.85810294    -0.56443660     1.12047031
C      0.20342177    -1.64456381     1.92832325
H      0.47546908     2.07763406    -0.72734913
H     -1.20937396     1.64237750    -0.36454499
H     -0.08477141     2.06541034     0.94669101
H      1.37654828    -1.28849533    -1.06970576
H      3.70070008     0.07675067    -0.16345341
H      2.69955382     0.05164450     2.54438076
H     -0.32377434    -1.22311663     2.79312524
H     -0.52372740    -2.18514581     1.31733464
H      0.94313155    -2.35871559     2.30738590
      16
Molecule      17323 -1546.92253779   OC1C2C3CC3C12O
O     -0.01905819     1.48561104    -0.15239400
C     -0.11982591     0.09607875     0.01030567
C     -0.48499870    -0.68536573     1.25736010
C     -1.68093209    -0.15149757     2.09072527
C     -2.30393847     1.13120936     1.59586195
C     -2.56938123    -0.15671645     0.86223631
C     -1.38255334    -0.69567078     0.01019849
O     -1.58462156    -1.75454764    -0.85890833
H      0.74405400     1.78276197     0.35593901
H      0.64046344    -0.45682739    -0.54881815
H      0.17214114    -1.46211139     1.62928224
H     -1.90691237    -0.55996882     3.06697065
H     -3.14376721     1.46366804     2.20125178
H     -1.71673341     1.92100352     1.15202405
H     -3.55267642    -0.59647483     0.75825670
H     -1.85307315    -1.39307320    -1.71219472
      15
Molecule      17324 -1426.23426913   OC1C2C3NC3C12O
O      0.10036903     1.42368444    -0.08129267
C     -0.08398286     0.05536054     0.00805655
C     -0.44346371    -0.77673395     1.23230019
C     -1.61399685    -0.19789510     2.06485153
N     -2.03165110     1.12256820     1.49689041
C     -2.49581642    -0.15608297     0.88681650
C     -1.36074401    -0.73882220    -0.01212366
O     -1.62983639    -1.77132415    -0.89209952
H     -0.60982028     1.80144556     0.46721622
H      0.67730436    -0.46340027    -0.57423905
H      0.18993040    -1.57636748     1.59524739
H     -1.83442008    -0.44232593     3.09527855
H     -2.78924849     1.48572355     2.07438190
H     -3.54734700    -0.38961501     0.78183318
H     -1.68961994    -1.40095716    -1.78023020
      14
Molecule      17325 -1363.07983364   OC1C2C3OC3C12O
O      0.11095958     1.41728528    -0.07407529
C     -0.07606186     0.04749717     0.01035958
C     -0.43616638    -0.78489874     1.23184228
C     -1.60721386    -0.18901771     2.05546101
O     -2.01861010     1.08501732     1.49302803
C     -2.48086137    -0.14217208     0.89213718
C     -1.35389502    -0.74326982    -0.01532364
O     -1.62827094    -1.77879298    -0.88629051
H     -0.58906857     1.80876128     0.46618824
H      0.68707184    -0.46461286    -0.57434590
H      0.18969354    -1.58954927     1.59613901
H     -1.81688667    -0.34695651     3.10560850
H     -3.54860840    -0.28521146     0.77523832
H     -1.71268720    -1.41326011    -1.77458157
      15
Molecule      17326 -1420.19511800   OC1C2N3CC3C12O
O      0.09535538     1.44362901    -0.16988203
C     -0.08050067     0.06238820    -0.00439681
C     -0.49548772    -0.72517932     1.22539318
N     -1.60673008    -0.22764714     2.12011190
C     -2.09904276     1.10815554     1.69055805
C     -2.47499977    -0.08548124     0.90496652
C     -1.38127945    -0.65909814    -0.02226582
O     -1.68176464    -1.66333497    -0.92275162
H      0.91398088     1.68936603     0.27612509
H      0.65422191    -0.53478174    -0.55242556
H      0.12683752    -1.51601777     1.62697319
H     -2.85054717     1.48355924     2.38102124
H     -1.41862922     1.84235234     1.28662153
H     -3.47016759    -0.51907842     0.89371319
H     -1.85993159    -1.25762619    -1.77918540
      20
Molecule      17327 -1956.55632660   CC12CC1CC1CC21
C     -0.00354120     1.52783027     0.01013870
C      0.04995036     0.01743292     0.00315068
C     -0.61028123    -0.75855657     1.11950609
C      0.89481588    -0.77857447     0.98348980
C      1.57991625    -1.92706070     0.23623271
C      1.13358465    -1.83219223    -1.22745700
C     -0.31328396    -2.05846729    -1.58638758
C      0.18942918    -0.65282109    -1.35889708
H      0.84259835     1.95889127    -0.53835000
H     -0.92426633     1.89830530    -0.45622224
H      0.02913820     1.91863779     1.03203735
H     -1.01739079    -0.17870973     1.94275812
H     -1.18297913    -1.65337363     0.90418596
H      1.46684361    -0.27250548     1.75531280
H      2.66579742    -1.79227964     0.28926584
H      1.36445366    -2.90733249     0.67885663
H      1.87542841    -2.04340025    -1.99054157
H     -0.52369716    -2.34325829    -2.61255690
H     -0.98122145    -2.51917384    -0.86790376
H      0.23731736     0.01190114    -2.21483048
      18
Molecule      17328 -1773.93036330   CC12CC1CC1OC21
C      0.01651265     1.54883689     0.02781103
C      0.06321265     0.03989004     0.01971175
C     -0.86862265    -0.79022735     0.87159755
C      0.61176636    -0.79707312     1.16783650
C      1.49926595    -1.91179938     0.60459911
C      1.39564427    -1.79529754    -0.91044333
O      0.07499824    -1.98799339    -1.43763437
C      0.54274077    -0.64427734    -1.24944165
H      0.97605908     1.98434799    -0.27594085
H     -0.75212628     1.92975636    -0.65517911
H     -0.21461658     1.92671410     1.02830803
H     -1.50367005    -0.25408186     1.56998336
H     -1.31564654    -1.66832753     0.42260168
H      0.93706620    -0.31284276     2.08304373
H      2.54167155    -1.74827165     0.90245364
H      1.21474206    -2.91065921     0.95383557
H      2.19932251    -2.16212890    -1.54578018
H      0.65430868    -0.06118740    -2.16057106
      19
Molecule      17329 -1829.46683384   CC12CC1CN1CC21
C     -0.01465015     1.51254146     0.00059822
C      0.03033806     0.00190022     0.01427786
C     -0.86462908    -0.77452538     0.95248438
C      0.63142400    -0.80003334     1.15470114
C      1.46112716    -1.92632285     0.53784082
N      1.42750245    -1.79420082    -0.94071235
C      0.13410360    -2.08374369    -1.57405616
C      0.50560477    -0.68081824    -1.25769944
H      0.93912640     1.93596730    -0.33494464
H     -0.79795093     1.88381278    -0.67058971
H     -0.22239811     1.90761930     0.99962701
H     -1.44215485    -0.18985651     1.66272824
H     -1.38037756    -1.66533436     0.61305338
H      1.03294858    -0.30003936     2.03085144
H      2.50484422    -1.82579230     0.85369392
H      1.12801130    -2.92770987     0.83505987
H      0.20596067    -2.44653768    -2.59697416
H     -0.64284356    -2.56951231    -0.99161985
H      0.81303817    -0.01600369    -2.06185404
      18
Molecule      17330 -1764.57921720   CC12CC1OC1CC21
C     -0.02530716     1.52275481     0.00447928
C      0.02880947     0.01285906     0.00088845
C     -0.60207452    -0.77885116     1.13510762
C      0.89451209    -0.79326305     0.93967023
O      1.48521658    -1.87099085     0.25313616
C      1.16751205    -1.80028448    -1.11670604
C     -0.23948064    -2.10937078    -1.55494499
C      0.19707423    -0.67016385    -1.34729518
H      0.80088659     1.95103848    -0.57478595
H     -0.96320141     1.88880612    -0.42909899
H      0.04225792     1.91774822     1.02275041
H     -0.97553554    -0.20211673     1.97617258
H     -1.17003531    -1.67775056     0.93029200
H      1.55186717    -0.36166225     1.68820527
H      2.01143900    -2.03369727    -1.75733128
H     -0.36810150    -2.43089720    -2.58370849
H     -0.92035809    -2.57903963    -0.85616975
H      0.27107762    -0.02052001    -2.21159580
      18
Molecule      17331 -1708.81245068   CC12CN1CC1NC21
C      0.09332503     1.50511889     0.02910026
C     -0.02577881     0.00083372     0.00062903
C     -0.69984672    -0.77121640     1.07726739
N      0.77062829    -0.78475136     0.97725571
C      1.36814317    -1.94290701     0.27274398
C      0.95854218    -1.87106110    -1.19423529
N     -0.49098410    -2.04107967    -1.41881104
C      0.08474519    -0.67995993    -1.35105898
H      0.98193569     1.84362719    -0.51643557
H     -0.78371391     1.97745536    -0.42810819
H      0.17700994     1.85927371     1.05924040
H     -1.07865416    -0.25106688     1.95448797
H     -1.25157447    -1.65857892     0.78462549
H      2.45788366    -1.85920760     0.35279856
H      1.06658973    -2.88275155     0.74651325
H      1.65344631    -2.19229742    -1.96501398
H     -0.65632421    -2.28774244    -2.39207958
H      0.09406892    -0.06401087    -2.24407717
      17
Molecule      17332 -1647.32217031   CC12CN1CC1OC21
C      0.09648678     1.50813236     0.02597742
C     -0.02095414     0.00430876     0.00242153
C     -0.70124601    -0.77866361     1.06892260
N      0.76783179    -0.78761397     0.97992627
C      1.37829433    -1.93513064     0.27261924
C      0.95294564    -1.86736996    -1.18616161
O     -0.45937183    -2.01249800    -1.38960492
C      0.08759408    -0.68836589    -1.34256533
H      0.98379395     1.84666102    -0.52131262
H     -0.78181489     1.97740838    -0.43127530
H      0.18168541     1.86442986     1.05513410
H     -1.08903985    -0.26548849     1.94596325
H     -1.24948277    -1.66436392     0.76491927
H      2.46844131    -1.83864705     0.33989628
H      1.09611926    -2.88185102     0.74512910
H      1.58458448    -2.27029357    -1.97566539
H      0.00786446    -0.11083370    -2.25965991
      18
Molecule      17333 -1708.31358066   CC12NC1CC1NC21
C     -0.01075971     1.54775749     0.02283338
C      0.10482418     0.04618191    -0.02260961
N     -0.59005758    -0.79108300     0.97830004
C      0.88783434    -0.76601700     0.95331198
C      1.54118235    -1.95068300     0.24047009
C      1.12498025    -1.82187083    -1.22703914
N     -0.31836260    -1.98772430    -1.48026184
C      0.24856945    -0.62779312    -1.38076349
H      0.76985262     2.02522093    -0.58053034
H     -0.98023957     1.88347794    -0.36398429
H      0.08857771     1.91902357     1.04819849
H     -0.91250106    -0.18929223     1.73467497
H      1.40929373    -0.30305151     1.78702796
H      2.63118157    -1.87151315     0.32015871
H      1.23666134    -2.90949369     0.67073820
H      1.82573331    -2.12483031    -1.99965590
H     -0.45432393    -2.21249741    -2.46395283
H      0.27518372     0.00166398    -2.26463650
      17
Molecule      17334 -1647.23557400   CC12NC1CC1OC21
C     -0.01079545     1.55179405     0.02742894
C      0.11114243     0.05099153     0.01212245
N     -0.80830787    -0.79835908     0.79959820
C      0.62805603    -0.77119302     1.14482284
C      1.44549450    -1.94597732     0.60670251
C      1.38019203    -1.81549288    -0.91381912
O      0.07441500    -1.94947493    -1.47820251
C      0.57734301    -0.63133837    -1.26886088
H      0.89341054     2.02808796    -0.36843500
H     -0.85672765     1.88768264    -0.58361740
H     -0.16208373     1.92310977     1.04617838
H     -1.31200379    -0.20484752     1.45708310
H      0.92320542    -0.31466593     2.08569691
H      2.48751731    -1.85752971     0.93499770
H      1.06361473    -2.91287951     0.94868128
H      2.19172883    -2.19935446    -1.52911507
H      0.73817801    -0.03598471    -2.16465985
      18
Molecule      17335 -1708.73589453   CC12NC1CN1CC21
C     -0.03647125     1.51619056     0.01193074
C      0.10243972     0.01680056    -0.02522353
N     -0.56712782    -0.82402060     0.99594863
C      0.91055260    -0.78060007     0.93731991
C      1.53212661    -1.94821470     0.18341569
N      1.11738200    -1.85356577    -1.23813243
C     -0.31330240    -2.05100344    -1.51463140
C      0.22974149    -0.67639711    -1.37049176
H      0.73979311     1.99823436    -0.59212186
H     -1.00859107     1.83424361    -0.38195215
H      0.05175190     1.89467340     1.03552257
H     -0.89183704    -0.22943831     1.75633109
H      1.45530095    -0.31635770     1.75538255
H      2.62461619    -1.86919457     0.21864655
H      1.25018761    -2.91914607     0.60328153
H     -0.52237708    -2.45014844    -2.50415533
H     -0.95689345    -2.40549543    -0.71640665
H      0.38740450    -0.03830745    -2.23653043
      18
Molecule      17336 -1776.64245923   CC12OC1CC1CC21
C     -0.07396918     1.52049928     0.04469775
C      0.15465096     0.03696963    -0.04188896
O     -0.53803938    -0.77314679     0.92932556
C      0.89862154    -0.77182626     0.94278797
C      1.54241403    -1.96737849     0.25564419
C      1.09311624    -1.89631890    -1.20835269
C     -0.37076891    -1.98841141    -1.55097009
C      0.27444468    -0.63098029    -1.40152785
H      0.70612583     2.06486595    -0.49836139
H     -1.03966059     1.79022208    -0.39664769
H     -0.07113131     1.85078369     1.08630142
H      1.34508604    -0.35594228     1.84476854
H      2.63257511    -1.86881688     0.31852612
H      1.27289006    -2.91011474     0.74476726
H      1.80345064    -2.21130064    -1.96486922
H     -0.61871687    -2.31070707    -2.55689135
H     -1.07107575    -2.29099273    -0.78250199
H      0.39717534     0.00860449    -2.26779226
      17
Molecule      17337 -1648.59162196   CC12OC1CC1NC21
C     -0.05981509     1.53907262     0.04360761
C      0.14302974     0.05157038    -0.03698308
O     -0.55135333    -0.75137023     0.92412662
C      0.87948659    -0.77494625     0.94172444
C      1.51470885    -1.97544269     0.24634666
C      1.11009766    -1.84833801    -1.22416550
N     -0.33661212    -1.95947103    -1.48320054
C      0.28483851    -0.62104687    -1.39713564
H      0.71498974     2.07065801    -0.51983686
H     -1.03248220     1.82091579    -0.37476394
H     -0.02722256     1.87537259     1.08277049
H      1.33614543    -0.36655019     1.84219997
H      2.60529518    -1.91649464     0.33936188
H      1.18792336    -2.92219115     0.68747742
H      1.80205131    -2.18712851    -1.98938595
H     -0.47643139    -2.19023332    -2.46505167
H      0.34001441     0.00233024    -2.28334000
      16
Molecule      17338 -1586.67024258   CC12OC1CC1OC21
C     -0.05281444     1.54458411     0.04622026
C      0.14692279     0.05772650    -0.03327316
O     -0.55503813    -0.75504572     0.91358865
C      0.87523131    -0.77849305     0.94332512
C      1.51926735    -1.97119932     0.24206234
C      1.10705711    -1.83828492    -1.22269173
O     -0.29739710    -1.92101231    -1.46760024
C      0.29100896    -0.62295342    -1.39323684
H      0.72255609     2.07356873    -0.51875118
H     -1.02518433     1.82796810    -0.37132356
H     -0.01671951     1.88166432     1.08490744
H      1.32382332    -0.37647735     1.85032706
H      2.61041943    -1.90732164     0.32720109
H      1.20334214    -2.92590821     0.67425444
H      1.73871088    -2.25154731    -2.00633541
H      0.26110318    -0.02944230    -2.30330860
      17
Molecule      17339 -1648.58785691   CC12OC1CN1CC21
C     -0.08098058     1.50619060     0.03314979
C      0.14057218     0.02165515    -0.04001754
O     -0.53161986    -0.78521412     0.94652262
C      0.90389832    -0.78997964     0.92555997
C      1.50753818    -1.97296679     0.18849538
N      1.09785271    -1.88221682    -1.23341616
C     -0.33694852    -2.02506396    -1.51147954
C      0.26165588    -0.67037220    -1.38462806
H      0.69291932     2.04161079    -0.52673491
H     -1.05245835     1.77484956    -0.39553901
H     -0.06159793     1.84593832     1.07123219
H      1.38699892    -0.37907501     1.81095236
H      2.60153551    -1.91343469     0.23230151
H      1.20610572    -2.93324237     0.61974079
H     -0.56077467    -2.42747612    -2.49612383
H     -0.99744375    -2.34197108    -0.71110112
H      0.44664796    -0.04462082    -2.25367960
      18
Molecule      17340 -1768.83059385   OC12CC1CC1CC21
O     -0.02792708     1.40498058     0.05840341
C      0.07180711     0.01306434     0.02257961
C     -0.57505471    -0.72629981     1.14907888
C      0.93644193    -0.78445801     0.98339272
C      1.59049917    -1.93513286     0.21456197
C      1.12331442    -1.82110927    -1.24471014
C     -0.33068609    -2.04127797    -1.57445296
C      0.18111984    -0.63895721    -1.35095935
H      0.78154353     1.76887179    -0.31768632
H     -0.92842567    -0.10519164     1.96534012
H     -1.18800381    -1.60008066     0.95994918
H      1.51990512    -0.27633115     1.74391689
H      2.67914884    -1.81996426     0.25534860
H      1.36377043    -2.91772419     0.64581060
H      1.85092807    -2.03282493    -2.02106538
H     -0.56624732    -2.32023756    -2.59659334
H     -0.98495119    -2.49962190    -0.84157206
H      0.19623175     0.04613413    -2.19149165
      17
Molecule      17341 -1646.93750700   OC12CC1CC1NC21
O     -0.10488910     1.42308330     0.09862412
C     -0.03759510     0.02923615     0.05861002
C     -0.31367269    -0.73304376    -1.20972201
C     -1.29710406    -0.79349327    -0.05126764
C     -1.23438191    -1.94643977     0.95675498
C      0.12607333    -1.82963770     1.64374380
N      1.28517647    -2.01280274     0.74358398
C      0.84237452    -0.64715186     1.10047421
H      0.61598890     1.76936757    -0.43842782
H     -0.63572846    -0.14130208    -2.06078003
H      0.30075336    -1.59607618    -1.43533867
H     -2.24680383    -0.29190050    -0.19938174
H     -2.02566146    -1.82215704     1.70432416
H     -1.37173015    -2.92903287     0.49281274
H      0.22476813    -2.14146661     2.67913385
H      2.10292880    -2.25934305     1.29633490
H      1.48023498    -0.01168691     1.70541821
      16
Molecule      17342 -1585.66371739   OC12CC1CC1OC21
O     -0.10485763     1.42538581     0.10280373
C     -0.04027038     0.03402701     0.05852390
C     -0.31271347    -0.73803197    -1.20630845
C     -1.29838995    -0.79192216    -0.05202646
C     -1.23590147    -1.93908221     0.96204443
C      0.13195913    -1.82857353     1.62703573
O      1.24830956    -1.98166988     0.73546948
C      0.83841179    -0.65485525     1.09161019
H      0.62763022     1.77520899    -0.41635772
H     -0.62956816    -0.15168641    -2.06266997
H      0.30256195    -1.60225269    -1.42446785
H     -2.24784050    -0.29164957    -0.20406417
H     -2.01284503    -1.80747597     1.72377319
H     -1.38577818    -2.92529803     0.50935769
H      0.28956400    -2.22438490     2.62793515
H      1.55620790    -0.06104991     1.65154327
      17
Molecule      17343 -1641.42985639   OC12CC1CN1CC21
O     -0.04626489     1.38717362     0.08912950
C     -0.00902251    -0.00590986     0.03853478
C     -0.38066506    -0.72157088    -1.23547269
C     -1.29063067    -0.79395857    -0.02195350
C     -1.15751792    -1.95204804     0.96699434
N      0.14624809    -1.83506973     1.67163926
C      1.33967165    -2.09282343     0.85509451
C      0.87175520    -0.69940506     1.06574090
H      0.68982102     1.72486118    -0.43244411
H     -0.73148942    -0.08397622    -2.04103686
H      0.16896232    -1.59498264    -1.56700321
H     -2.24022954    -0.27444033    -0.08641152
H     -1.94722653    -1.87833607     1.72146691
H     -1.24547362    -2.93895247     0.49844605
H      2.19277030    -2.47134786     1.41356180
H      1.22406316    -2.54449515    -0.12622650
H      1.39671474    -0.02801650     1.74014636
      16
Molecule      17344 -1575.92728047   OC12CC1OC1CC21
O     -0.06118220     1.39745654     0.04641278
C      0.04567076     0.00900637     0.01446179
C     -0.56068098    -0.74868927     1.16202474
C      0.93995255    -0.79407874     0.92972904
O      1.50251533    -1.87235961     0.22330080
C      1.15558925    -1.79080213    -1.14282942
C     -0.26067058    -2.09991782    -1.54507155
C      0.17898834    -0.66100504    -1.34522033
H      0.74865296     1.76863594    -0.32250447
H     -0.87505969    -0.13299749     1.99848654
H     -1.17009225    -1.62692577     0.98822026
H      1.60910579    -0.35953141     1.66491055
H      1.98509815    -2.02326946    -1.80202903
H     -0.41613090    -2.41891869    -2.57074689
H     -0.92458440    -2.56878334    -0.82906257
H      0.21235329     0.00664692    -2.19800107
      22
Molecule      17345 -2078.94765596   CC1CC1C1CC1C
C     -0.09693384     1.58101922    -0.10235922
C     -0.02009394     0.07382259     0.00742066
C      1.27531570    -0.66271744    -0.23884304
C      0.67736122    -0.63625328     1.15129493
C      1.35010460     0.10150070     2.26689296
C      0.75213410     0.12799267     3.65702369
C      2.04753338    -0.60857364     3.41078430
C      2.12434593    -2.11577016     3.52058493
H      0.83323819     2.06302096     0.21186532
H     -0.28528684     1.88426044    -1.13836372
H     -0.90533465     1.98754316     0.51579238
H     -0.91368828    -0.43034762    -0.35331526
H      1.26235300    -1.59002116    -0.80171952
H      2.16299368    -0.05875289    -0.40488009
H      0.19377064    -1.55794497     1.46219272
H      1.83371693     1.02317930     1.95598997
H      0.76510570     1.05530308     4.21988892
H     -0.13555635    -0.47595465     3.82305671
H      2.94113286    -0.10441472     3.77152326
H      1.19416750    -2.59776010     3.20636103
H      2.93274401    -2.52231698     2.90244477
H      2.31268620    -2.41900025     4.55659499
      20
Molecule      17346 -1891.37440801   CC1CC1C1CC1O
C     -0.26892310     1.51807502     0.04269676
C     -0.01533064     0.02633660     0.03814764
C      1.33917856    -0.53266043    -0.32834667
C      0.83065348    -0.66108052     1.08962724
C      1.48754651     0.08794404     2.20666778
C      0.83239473     0.16078358     3.57740371
C      2.08285933    -0.65630540     3.37080510
O      1.99456843    -2.05253942     3.34376841
H      0.61323007     2.08039377     0.36284865
H     -0.53495266     1.87176121    -0.95978598
H     -1.09074335     1.78281377     0.71763171
H     -0.86598909    -0.55708356    -0.30682906
H      1.39868822    -1.42219840    -0.94608741
H      2.13751187     0.18233727    -0.50698833
H      0.50168730    -1.65267658     1.38163001
H      2.04038288     0.97288856     1.90552032
H      0.88880093     1.08283091     4.14621303
H     -0.09107328    -0.39626346     3.70135861
H      3.01443545    -0.27212045     3.78698564
H      1.79293171    -2.35219525     4.23598161
      21
Molecule      17347 -1949.00111259   CC1CC1C1CN1C
C     -1.65152813    -0.14016193     2.28885062
C     -0.87238453    -1.43173002     2.15951859
C      0.03224082    -1.68579398     0.98099413
C      0.62862090    -1.52331659     2.36491648
C      1.45677991    -0.32254325     2.70053866
C      2.23847751    -0.25645786     3.97091837
N      2.92491695    -0.33513013     2.68664634
C      3.63562540    -1.56539256     2.37318568
H     -1.12051410     0.70758817     1.84712663
H     -2.61504009    -0.22211068     1.77382617
H     -1.85447578     0.10390965     3.33756821
H     -1.41836804    -2.30061653     2.51899090
H      0.04370364    -2.66712672     0.51917166
H      0.17716254    -0.86586936     0.28342845
H      0.95812088    -2.44155203     2.84062713
H      1.05967564     0.61322870     2.31190713
H      2.34687361     0.67495753     4.52169140
H      2.22776076    -1.15065166     4.59536279
H      3.21002437    -2.47448284     2.82630607
H      3.66023633    -1.70498047     1.28773897
H      4.66781237    -1.47026717     2.72602393
      20
Molecule      17348 -1894.92297406   CC1CC1C1OC1C
C     -0.13292957     1.56857114    -0.03136750
C      0.01960593     0.06321988    -0.00653764
C      1.30997703    -0.60249303    -0.40644699
C      0.84766708    -0.66594336     1.03530796
C      1.60965039     0.06761829     2.08511199
O      0.98653890     0.24020360     3.36873086
C      2.17578400    -0.55410505     3.29653943
C      2.06016961    -2.01355467     3.65556727
H      0.80478042     2.08165150     0.20031327
H     -0.45104488     1.90630582    -1.02379813
H     -0.88159798     1.90453735     0.69393226
H     -0.88354917    -0.46862005    -0.29533887
H      1.28454072    -1.51071609    -0.99825001
H      2.15408275     0.04469855    -0.62745257
H      0.43659830    -1.61470656     1.36225620
H      2.11573913     0.96732067     1.72959397
H      3.05182929    -0.06104042     3.72596900
H      1.16572206    -2.46869985     3.22611688
H      2.93869888    -2.56514121     3.30330156
H      2.00648997    -2.12951585     4.74322023
      21
Molecule      17349 -1952.18446813   CC1CC1N1CC1C
C      0.00725854     1.61586010    -0.03174763
C     -0.02797199     0.10422772    -0.03013360
C      1.23902672    -0.69682339    -0.22576424
C      0.54868673    -0.69950470     1.11540113
N      1.18854964     0.01552778     2.18300705
C      0.61122666    -0.07552745     3.52006715
C      1.92822739    -0.71037867     3.21974410
C      2.09580814    -2.21385521     3.21475892
H      0.88451668     1.98079212     0.50647212
H      0.03811308     2.00566491    -1.05525500
H     -0.88053886     2.03313394     0.45692543
H     -0.92196288    -0.32695611    -0.47404097
H      1.21308882    -1.59797032    -0.82871780
H      2.16768656    -0.13865926    -0.28236670
H      0.00064789    -1.60522476     1.38144179
H      0.54491818     0.85356481     4.08103544
H     -0.23533573    -0.74803640     3.65989830
H      2.82241030    -0.17436398     3.53713426
H      1.16360537    -2.73722001     2.98918908
H      2.84551293    -2.52494466     2.47916668
H      2.43584047    -2.55286764     4.19912865
      19
Molecule      17350 -1765.49726355   CC1CN1C1CC1O
C     -0.26343586     1.40446046    -0.04782736
C      0.04126080    -0.06658067     0.11643008
C      1.39446097    -0.61813831    -0.18223764
N      0.90303803    -0.57012932     1.19273622
C      1.53355629     0.33234089     2.11921207
C      0.79417403     0.61181860     3.41511059
C      1.96726955    -0.33898116     3.40220232
O      1.75485994    -1.70662886     3.52694091
H      0.62521499     2.02609888     0.08650881
H     -0.65686244     1.59444846    -1.05196612
H     -1.01849669     1.73298734     0.67382936
H     -0.81161803    -0.71828888    -0.06848346
H      1.51730759    -1.60754803    -0.61451830
H      2.16801071     0.09649978    -0.46034243
H      2.15799740     1.12499925     1.70839201
H      0.90611253     1.59313846     3.86376947
H     -0.18704688     0.16259019     3.52470746
H      2.89634470    -0.02328961     3.86696874
H      1.27238270    -1.95699773     2.72218337
      20
Molecule      17351 -1825.91701277   CC1NC1C1CN1C
C     -1.45756430    -0.62982740     2.43405489
C     -0.47305911    -1.70601230     2.04090885
N      0.26809941    -1.51796184     0.78482762
C      1.01159510    -1.54961678     2.06163309
C      1.70300814    -0.28934102     2.47343847
C      2.64404620    -0.29335064     3.63333676
N      3.14132065    -0.07304657     2.28286970
C      3.96211794    -1.11125179     1.67877675
H     -1.10730712     0.35970658     2.13417321
H     -2.42195794    -0.80153264     1.94390631
H     -1.62573824    -0.62859918     3.51644833
H     -0.82099870    -2.71679081     2.25547561
H      0.37414889    -2.39741122     0.28702667
H      1.56134224    -2.46118323     2.28648709
H      1.12347085     0.61064619     2.28570259
H      2.69758086     0.55181259     4.31519523
H      2.84529803    -1.26000848     4.09739570
H      3.75698899    -2.13277199     2.03705289
H      3.82596437    -1.09419607     0.59287395
H      5.01314443    -0.89194922     1.89325769
      20
Molecule      17352 -1833.64918445   CC1NC1C1NC1C
C     -0.11746758     1.58429818    -0.10649697
C     -0.05816847     0.08419119     0.05523793
N      1.23636234    -0.57235928    -0.19185258
C      0.64967396    -0.62338926     1.16110731
C      1.40767078     0.07431262     2.24332525
N      0.82284512     0.01934043     3.59693936
C      2.11854085    -0.63384099     3.34687028
C      2.18152399    -2.13412444     3.50544896
H      0.81164586     2.05832601     0.21738716
H     -0.27263327     1.84931085    -1.15798319
H     -0.94521651     2.00656581     0.47351598
H     -0.94414272    -0.43197022    -0.31495258
H      1.11139483    -1.45985881    -0.67021099
H      0.19375262    -1.55858493     1.47732652
H      1.86100395     1.01120306     1.92842379
H      0.94652421     0.90614476     4.07691740
H      3.00379134    -0.11638846     3.71698542
H      1.25352890    -2.60979335     3.18077837
H      3.01011615    -2.55304883     2.92422443
H      2.33770319    -2.40100589     4.55631207
      19
Molecule      17353 -1771.50880426   CC1NC1C1OC1C
C     -0.14756347     1.60574568    -0.07907938
C     -0.00736734     0.10503492     0.00651900
N      1.29634025    -0.47822210    -0.34358519
C      0.79592823    -0.61518367     1.03837213
C      1.59448089     0.08726342     2.08588288
O      1.01407258     0.17571776     3.39520618
C      2.21922961    -0.58247359     3.24119710
C      2.15533977    -2.06045047     3.52992695
H      0.77258295     2.11176902     0.21987793
H     -0.37337062     1.90853593    -1.10713473
H     -0.96134803     1.95617827     0.56434967
H     -0.88913381    -0.43984817    -0.33076156
H      1.18543902    -1.35176677    -0.84999769
H      0.40455613    -1.58340596     1.34022335
H      2.06477428     1.00760684     1.74013057
H      3.09737157    -0.08602223     3.66126558
H      1.25521521    -2.51960170     3.11630613
H      3.03206225    -2.56873424     3.11410427
H      2.15098465    -2.23167892     4.61149359
      18
Molecule      17354 -1706.88285907   CC1OC1C1CC1O
C     -0.24632319     1.48924323    -0.06104203
C     -0.07311696     0.00025426     0.09835282
O      1.22811456    -0.54649169    -0.14642861
C      0.68793106    -0.65016041     1.17924933
C      1.40279706     0.09133650     2.25884791
C      0.86951040     0.03871622     3.68279454
C      2.15091172    -0.66524062     3.32316402
O      2.15742279    -2.05871081     3.21853974
H      0.55933702     2.04891615     0.41821522
H     -0.25767093     1.75624805    -1.12308782
H     -1.19931560     1.81006992     0.37396065
H     -0.87858398    -0.58976411    -0.34650383
H      0.39812410    -1.66281816     1.45766968
H      1.85574291     1.02404161     1.94274311
H      0.90269526     0.93809989     4.28766521
H      0.00582877    -0.59600962     3.85510852
H      3.08680529    -0.22931249     3.67196292
H      2.09275163    -2.42409406     4.10684008
      19
Molecule      17355 -1764.01006611   CC1OC1C1CN1C
C     -1.42712695    -0.86920908     2.53980375
C     -0.36784406    -1.81904336     2.04034455
O      0.31428232    -1.47618801     0.83143184
C      1.08373295    -1.55485958     2.04348925
C      1.69823816    -0.29057109     2.54373318
C      2.79506144    -0.35457410     3.55810874
N      3.07099388     0.10225760     2.20683005
C      3.88360870    -0.74717940     1.34646173
H     -1.11812570     0.17309609     2.44492863
H     -2.34798577    -1.00081118     1.96214121
H     -1.65949828    -1.07384932     3.59052294
H     -0.65826647    -2.87156116     2.08946410
H      1.73190646    -2.43064224     2.08713456
H      1.02018188     0.55792595     2.57204926
H      2.86175378     0.38912065     4.34809421
H      3.14457062    -1.34812279     3.84201847
H      3.83396613    -1.82242366     1.57779189
H      3.57677911    -0.60528938     0.30596450
H      4.92835897    -0.43495660     1.44196324
      18
Molecule      17356 -1708.86955405   CC1OC1C1OC1C
C     -0.12720909     1.59097658    -0.07729860
C     -0.09463359     0.09581843     0.10538563
O      1.13633150    -0.58382893    -0.16676972
C      0.62848038    -0.62035848     1.17325832
C      1.45932987     0.06263876     2.20861342
O      0.95224368     0.02439239     3.54887183
C      2.18370848    -0.65385037     3.27543783
C      2.21783058    -2.14911387     3.45691247
H      0.76311226     2.07509364     0.32813573
H     -0.18744431     1.83580712    -1.14279796
H     -1.00960538     2.01381348     0.41459147
H     -0.96764937    -0.42181581    -0.29877003
H      0.22574381    -1.58583298     1.47800217
H      1.86096241     1.02879826     1.90459259
H      3.05643393    -0.13572958     3.67960054
H      1.32901315    -2.63419082     3.04934636
H      3.10175555    -2.57030757     2.96636719
H      2.27638305    -2.39471446     4.52233323
      19
Molecule      17357 -1759.15188780   CN1CC1C1CC1O
C      0.00217114     1.47743386    -0.15734694
N      0.01908601     0.03649847     0.05431285
C      1.27839362    -0.64582065    -0.19456307
C      0.75555052    -0.49221953     1.20778618
C      1.40300917     0.41357481     2.22134449
C      2.18194400    -0.20153972     3.37814322
C      2.90308409     0.60203454     2.33747066
O      3.81426736     0.01950336     1.45463144
H      0.94934538     1.98289307     0.08647840
H     -0.22644509     1.67063147    -1.20993040
H     -0.79394524     1.92451158     0.44725301
H      1.20900768    -1.60184617    -0.70863354
H      2.13638234    -0.03555695    -0.46804180
H      0.25635536    -1.35751967     1.64264767
H      0.80540122     1.28360867     2.48260101
H      2.04978128     0.19885443     4.37758567
H      2.32716123    -1.27863738     3.34842115
H      3.25811082     1.59061634     2.60958931
H      3.46070491    -0.82979544     1.16973479
      20
Molecule      17358 -1818.20303887   CN1CC1C1CN1C
C     -0.14967037     1.54998807    -0.15953538
N     -0.01885032     0.10748610    -0.00799761
C      1.29500851    -0.48718386    -0.20791713
C      0.67801492    -0.45513031     1.15331821
C      1.26504456     0.40331534     2.23293067
C      0.64821124     0.43517879     3.59423927
N      1.96213440    -0.15929642     3.39411946
C      2.09314750    -1.60179956     3.54550060
H      0.76354606     2.12423419     0.05929031
H     -0.43505965     1.76262488    -1.19483151
H     -0.94931536     1.91354083     0.49350644
H      1.32760263    -1.40606482    -0.78826452
H      2.13706030     0.18523303    -0.37573200
H      0.20235452    -1.36504016     1.51202562
H      1.74053967     1.31331497     1.87423467
H      0.61555707     1.35400982     4.17466248
H     -0.19372731    -0.23736796     3.76210380
H      1.18000863    -2.17614406     3.32661403
H      2.89283952    -1.96517497     2.89241718
H      2.37857024    -1.81450854     4.58077248
      18
Molecule      17359 -1703.65055779   OC1CC1C1CC1O
O     -0.10233278     1.47428346    -0.04298533
C     -0.02687163     0.07672982    -0.00194640
C     -0.44183882    -0.64814196     1.25469187
C     -1.32959499    -0.67045151     0.02234733
C     -2.62605775     0.07295815     0.01653457
C     -3.51354711     0.05108053    -1.21601239
C     -3.92879113    -0.67424306     0.04025990
O     -3.85339315    -2.07182019     0.08082424
H      0.59903522     1.82329934     0.51646834
H      0.78616590    -0.34948598    -0.59034415
H      0.08119168    -1.55298881     1.54459619
H     -0.77153045    -0.02705690     2.08169742
H     -1.35154820    -1.60626939    -0.52507622
H     -2.60427534     1.00856794     0.56432063
H     -4.03651092     0.95602925    -1.50571432
H     -3.18365847    -0.56970941    -2.04316174
H     -4.74194789    -0.24823833     0.62864431
H     -4.55413643    -2.42059934    -0.47955623
      18
Molecule      17360 -1778.93475132   CC(=O)C1CC2CC12
C      0.08671080     1.16230149     0.74065689
C      0.07619213     0.02683691    -0.26834465
O      1.05256415    -0.24912247    -0.93125957
C     -1.21147996    -0.76810463    -0.36267799
C     -1.34562007    -1.84582469    -1.48254319
C     -1.50659584    -2.92874143    -0.40595219
C     -0.30828845    -2.94962380     0.49828497
C     -1.35616494    -1.88737510     0.70248249
H      1.09545045     1.56408518     0.84290440
H     -0.58921715     1.95865004     0.40682243
H     -0.28172762     0.82046390     1.71395416
H     -2.07145527    -0.09257949    -0.33221501
H     -2.24380633    -1.69517698    -2.08466340
H     -0.47906131    -1.94479845    -2.14004244
H     -2.20117203    -3.75813013    -0.45389723
H     -0.30719566    -3.73183318     1.25057696
H      0.67484162    -2.69077700     0.11480611
H     -1.90242823    -1.78601117     1.63243279
      17
Molecule      17361 -1651.95695525   CC(=O)C1CC2CN12
C      0.62656213     0.34373660     1.36906604
C      0.10306333     0.04502569    -0.02088379
O      0.68085572     0.38927841    -1.02833552
C     -1.18509090    -0.76064861    -0.07060545
C     -1.74714299    -1.20817910    -1.43795586
C     -1.51704470    -2.64056173    -0.95824010
C     -0.11208399    -2.85517666    -0.57560788
N     -1.00865683    -2.19952549     0.40914093
H      1.63424258     0.75674797     1.31224262
H     -0.03446236     1.06710191     1.86158086
H      0.61478297    -0.56435285     1.98064079
H     -1.93496878    -0.29228522     0.57402769
H     -2.79878163    -0.94940815    -1.56718659
H     -1.18099847    -0.89293330    -2.31664373
H     -2.22739931    -3.45551791    -1.04890923
H      0.17737885    -3.85035633    -0.25374966
H      0.67628822    -2.28146997    -1.05638527
      17
Molecule      17362 -1651.45745771   CC(=O)C1CC2NC12
C      0.71709718     0.52830535     0.59076640
C     -0.51859811     0.16214019    -0.20283948
O     -1.60266550     0.65128252     0.03097488
C     -0.39259276    -0.88409180    -1.30466043
C      0.94824450    -1.18075715    -2.07790141
C      0.84195948    -2.64329449    -1.63215312
N      0.88153353    -2.62403883    -0.15099528
C     -0.39603014    -2.36442287    -0.85759618
H      1.42491044     1.06911360    -0.04909824
H      0.43633619     1.16455992     1.43127253
H      1.22506998    -0.38029254     0.92829623
H     -1.21475303    -0.71204207    -2.00207090
H      0.82941098    -1.03753361    -3.15337132
H      1.84696858    -0.66213752    -1.73832959
H      1.13503764    -3.52950731    -2.18069408
H      0.85018241    -3.59153920     0.16877419
H     -1.26902961    -2.97564491    -0.66665793
      16
Molecule      17363 -1589.51286047   CC(=O)C1CC2OC12
C      0.55868753     0.52461255    -0.74668721
C     -0.18297625     0.14855092     0.51932884
O      0.05127937     0.67751561     1.58367648
C     -1.23272401    -0.95233947     0.43894433
C     -2.12298821    -1.19852322    -0.83879338
C     -1.58233975    -2.63370382    -0.88913998
O     -0.15943629    -2.54706890    -1.03470909
C     -0.71339684    -2.40506699     0.27533507
H      0.86530323    -0.37109950    -1.29363016
H     -0.10818422     1.08929793    -1.40978431
H      1.41573592     1.15041207    -0.49447078
H     -1.84768522    -0.87863901     1.33832114
H     -3.18754609    -1.13478666    -0.60490233
H     -1.90919755    -0.59927871    -1.72599575
H     -2.05891602    -3.53668090    -1.25102662
H     -0.34424532    -3.07040675     1.04662594
      17
Molecule      17364 -1651.67771353   CC(=O)C1CN2CC12
C      0.10041301     1.19322682     0.69029335
C      0.05313071     0.05260041    -0.30937757
O      1.00055828    -0.23045964    -1.00916978
C     -1.23817198    -0.74462044    -0.35358616
C     -1.40522865    -1.85952921    -1.41261837
N     -1.61508859    -2.92344513    -0.36055653
C     -0.37050734    -2.94716530     0.42837376
C     -1.34722222    -1.87140909     0.69433161
H      1.10977925     1.60233637     0.74591013
H     -0.59618699     1.98273042     0.38411675
H     -0.22133016     0.85350012     1.68106928
H     -2.10096177    -0.07530002    -0.30242510
H     -2.30311823    -1.75481255    -2.02320162
H     -0.53659917    -2.03284824    -2.05221425
H     -0.33673744    -3.76916441     1.13651828
H      0.57285063    -2.71825891    -0.06109316
H     -1.92892982    -1.81356399     1.60886879
      16
Molecule      17365 -1584.33527985   CC(=O)C1OC2CC12
C      0.22327470     1.51430006    -0.02557042
C     -0.10805258     0.03532771     0.07082431
O     -0.37406690    -0.51058519     1.11466134
C     -0.12570665    -0.70729716    -1.25855189
O     -0.10764165    -2.14535642    -1.15956443
C     -1.32297147    -2.23162951    -1.91144383
C     -2.45232250    -1.58117178    -1.18424684
C     -1.48309928    -0.73204334    -1.98796070
H      1.29319477     1.63724549    -0.23241414
H     -0.31873249     1.98974161    -0.85045757
H     -0.01801562     2.00939571     0.91556939
H      0.68717629    -0.35899431    -1.90909940
H     -1.40132383    -3.01532759    -2.65507471
H     -3.42850868    -1.68766355    -1.64718117
H     -2.44284213    -1.55610063    -0.09934819
H     -1.77517183    -0.08623599    -2.80407023
      17
Molecule      17366 -1666.10101868   CC(=O)N1CC2CC12
C     -0.08018561     1.42063718    -0.13522249
C     -0.00895147    -0.09356340    -0.01281471
O      1.02539149    -0.72651575    -0.12153670
N     -1.19756320    -0.70732457     0.26915884
C     -2.60861115    -0.30260153     0.10101706
C     -2.97252552    -1.78825442    -0.04385377
C     -2.16247658    -2.42432037    -1.14874597
C     -1.49969222    -2.12425059     0.16429408
H      0.92538158     1.82561546    -0.02147052
H     -0.45644721     1.70065841    -1.12583860
H     -0.74577529     1.86423776     0.61086999
H     -3.01866977     0.16500182     1.00281068
H     -2.81158107     0.33865068    -0.76470683
H     -3.84420749    -2.25394701     0.39276874
H     -2.38262425    -3.47220057    -1.32736530
H     -1.88979962    -1.85932369    -2.03612458
H     -1.00995134    -2.85448909     0.79429680
      17
Molecule      17367 -1672.31712748   NC(=O)C1CC2CC12
N     -0.06697134     1.34334652     0.00648856
C      0.10813969    -0.01402631     0.08247875
O      1.20442972    -0.51766276     0.22791150
C     -1.18790285    -0.81065624    -0.01298956
C     -1.93178855    -0.87360811    -1.40353012
C     -1.85013735    -2.40293284    -1.34435708
C     -0.41689248    -2.83843366    -1.24976444
C     -1.09695580    -2.33664811    -0.00982249
H      0.75631389     1.92012074    -0.05772848
H     -0.94942621     1.74589747    -0.25839133
H     -1.87787031    -0.44364205     0.75333220
H     -2.94966482    -0.48198659    -1.34423220
H     -1.42170650    -0.40149213    -2.25035077
H     -2.64203710    -3.07699498    -1.64605732
H     -0.25800974    -3.91174400    -1.27454797
H      0.37835649    -2.25962445    -1.70949744
H     -1.20737842    -2.95592968     0.87120390
      16
Molecule      17368 -1547.93220053   NC(=O)C1CC2CN12
N      0.37410059     0.36294865     0.91489342
C     -0.07909073     0.35746709    -0.36937954
O      0.43461116     0.98630869    -1.27442562
C     -1.33727740    -0.47968097    -0.56491798
C     -1.55414771    -1.20104943    -1.91552838
C     -1.58666319    -2.49438635    -1.10057061
C     -0.35205610    -2.64492015    -0.31414890
N     -1.41654351    -1.76675763     0.22805619
H      1.22138452     0.86268752     1.12866885
H     -0.01782301    -0.26423780     1.59775496
H     -2.19488074     0.14101830    -0.28776921
H     -2.50591982    -0.94665102    -2.38279088
H     -0.75534559    -1.10750206    -2.65414626
H     -2.31140594    -3.29383144    -1.21158185
H     -0.22908903    -3.54930975     0.27316190
H      0.57610842    -2.20457137    -0.67251960
      16
Molecule      17369 -1550.08706805   NC(=O)C1CC2NC12
N      0.66238827     0.25887965    -0.82758904
C     -0.02256778     0.04975028     0.32891430
O      0.18391824     0.67191963     1.35593273
C     -1.11531106    -1.01480152     0.24646203
C     -2.31408072    -0.82694637    -0.76761051
C     -1.98269677    -2.20109303    -1.35661580
N     -0.59399811    -2.11223192    -1.87087509
C     -0.83406256    -2.37209646    -0.42703151
H      1.42706432     0.91326075    -0.81141086
H      0.51536899    -0.35837917    -1.61607242
H     -1.49083891    -1.15008662     1.26042616
H     -3.27528177    -0.79181210    -0.25273275
H     -2.23785524     0.01011791    -1.46457275
H     -2.66640406    -2.93473093    -1.76488419
H     -0.36589965    -3.00585912    -2.30334906
H     -0.42946919    -3.26110181     0.04073372
      15
Molecule      17370 -1487.40640221   NC(=O)C1CC2OC12
N      0.59889147     0.32827121    -0.83926587
C     -0.01369383     0.02180834     0.33871093
O      0.25174706     0.56658524     1.39398237
C     -1.09952366    -1.04643257     0.23658929
C     -2.32846944    -0.82137549    -0.73190314
C     -1.96799874    -2.14057893    -1.42383763
O     -0.62740763    -2.01126624    -1.92557155
C     -0.80954649    -2.34910134    -0.54094947
H      1.37297765     0.97141057    -0.81254358
H      0.43602265    -0.24020873    -1.65677158
H     -1.43623803    -1.25382186     1.25236210
H     -3.27839850    -0.85390737    -0.19523349
H     -2.29629057     0.06305486    -1.37114019
H     -2.60797027    -2.85063941    -1.93336554
H     -0.32441910    -3.25249371    -0.19109627
      15
Molecule      17371 -1477.67624038   NC(=O)C1OC2CC12
N      0.03751417     1.19575163     0.43098307
C      0.04825285    -0.02764129    -0.17167396
O      0.94557503    -0.41738504    -0.88825049
C     -1.19825377    -0.88654165     0.06910667
O     -0.87507752    -2.15874572     0.70399428
C     -1.91943236    -1.95354180     1.65758099
C     -1.62810011    -0.77863891     2.52839763
C     -2.23427010    -0.56761570     1.14561288
H      0.85915310     1.77219803     0.34229416
H     -0.64027503     1.42298189     1.13769874
H     -1.65925225    -1.07829774    -0.90713062
H     -2.54748915    -2.79822118     1.91317951
H     -2.32499883    -0.61473921     3.34450121
H     -0.59542357    -0.51564888     2.73883451
H     -3.18418955    -0.07747591     0.98300852
      16
Molecule      17372 -1556.00950241   NC(=O)N1CC2CC12
N     -0.13158608     1.25575294    -0.25168008
C     -0.05328476    -0.11677869    -0.05387829
O      0.95628584    -0.76392268    -0.25408781
N     -1.23091449    -0.68609431     0.39501611
C     -2.62621105    -0.29606269     0.06595004
C     -2.96773358    -1.78245439    -0.09568558
C     -2.05123616    -2.41783141    -1.11477186
C     -1.52023775    -2.10656006     0.25252037
H      0.77577747     1.69003161    -0.32882526
H     -0.79234922     1.77273317     0.30870159
H     -3.13086278     0.18563595     0.91063792
H     -2.72611352     0.33184353    -0.82703017
H     -3.87343184    -2.25190835     0.26075442
H     -2.24359978    -3.46885343    -1.30618580
H     -1.69967681    -1.85571892    -1.97565798
H     -1.09401115    -2.83572162     0.92866458
      22
Molecule      17374 -2079.13339876   CC(C)C1CC2CC12
C      0.02559665     1.51884319    -0.06050781
C      0.07218642    -0.00872092     0.08247993
C      0.74960494    -0.42319485     1.39554810
C     -1.33235718    -0.60930242    -0.01891629
C     -2.11634046    -0.53440643    -1.37852163
C     -2.30697162    -2.05548952    -1.33353886
C     -0.97216051    -2.74147347    -1.31002817
C     -1.50155041    -2.13927543    -0.03544362
H      1.03141599     1.95110121    -0.03290981
H     -0.44241356     1.82135584    -1.00296536
H     -0.55107942     1.96970684     0.75645690
H      0.67436089    -0.40576368    -0.74680807
H      0.18964160    -0.04719118     2.26080188
H      0.81046685    -1.51243913     1.48465577
H      1.76695797    -0.02321522     1.46182271
H     -1.95266114    -0.18043254     0.77754609
H     -3.04717315     0.03091064    -1.29727745
H     -1.55698356    -0.15724081    -2.24253814
H     -3.21508515    -2.58126703    -1.60221775
H     -1.00415044    -3.82580961    -1.34852113
H     -0.12039751    -2.30798680    -1.82916865
H     -1.68852520    -2.75397348     0.83731874
      20
Molecule      17375 -1891.93351895   CC(C)C1CC2OC12
C     -0.13918757     1.48908702     0.00299639
C      0.04555143    -0.03238025    -0.07016260
C      0.83964507    -0.43196952    -1.32160027
C      0.71400525    -0.56765079     1.19676937
C     -0.06534593    -0.49247445     2.56712050
C      0.05841774    -2.01713628     2.66701347
O     -0.57347167    -2.57059645     1.50572684
C      0.77452401    -2.09775186     1.38541452
H      0.82999889     1.99986070     0.05955996
H     -0.65936171     1.86496870    -0.88424144
H     -0.72207986     1.78465404     0.88119851
H     -0.94524009    -0.50031759    -0.12986980
H      1.84958455    -0.00396922    -1.30129050
H      0.93767610    -1.51900740    -1.40573790
H      0.34744957    -0.07205790    -2.23099887
H      1.71369127    -0.13108347     1.31114900
H      0.48826503     0.04500724     3.34048430
H     -1.09246499    -0.12029934     2.52814018
H      0.11013240    -2.64755680     3.54710216
H      1.51415012    -2.80655715     1.03023271
      20
Molecule      17376 -1889.29797918   CC(C)C1OC2CC12
C     -0.01480237     1.44783678    -0.16735741
C      0.08254903    -0.05928583     0.10385013
C      0.74191068    -0.35711921     1.45698251
C     -1.29911847    -0.69632130     0.04607199
O     -1.98654407    -0.51278526    -1.23248809
C     -2.27752951    -1.91063921    -1.28821193
C     -1.02494848    -2.71643280    -1.40444250
C     -1.47852601    -2.21511068    -0.04482584
H      0.97875028     1.90725041    -0.18209907
H     -0.49846259     1.63787634    -1.12892634
H     -0.60200078     1.94887395     0.61174704
H      0.69290808    -0.51181554    -0.68770771
H      1.74347500     0.08127652     1.50559768
H      0.15650942     0.06548066     2.28245470
H      0.83875860    -1.43390753     1.62968501
H     -1.93309971    -0.28010932     0.84289859
H     -3.26401539    -2.21207441    -1.62039986
H     -1.16698569    -3.78315062    -1.54930396
H     -0.15905831    -2.29607447    -1.90701716
H     -1.69286422    -2.87602916     0.78361967
      20
Molecule      17377 -1892.79948202   CC(O)C1CC2CC12
C      0.04705885     1.52856433    -0.03631697
C      0.05161320     0.00456545     0.09628459
O      0.67540695    -0.40810355     1.31233290
C     -1.34714163    -0.59591366    -0.02013423
C     -2.11546300    -0.54505981    -1.38882729
C     -2.29003350    -2.06835284    -1.32409605
C     -0.94518952    -2.73322903    -1.27983072
C     -1.49246239    -2.12489604    -0.01794342
H      1.06132045     1.92226806     0.07212861
H     -0.34735041     1.84498556    -1.00739425
H     -0.58056056     1.98315995     0.74120576
H      0.69106040    -0.41782877    -0.68805350
H      0.15796635    -0.04571536     2.04037747
H     -1.97615669    -0.15659061     0.76533401
H     -3.05077715     0.01438684    -1.32332586
H     -1.55023269    -0.17398796    -2.25171807
H     -3.18891890    -2.60652474    -1.59883278
H     -0.95973314    -3.81823046    -1.30232772
H     -0.09514897    -2.29533433    -1.79817025
H     -1.66923001    -2.72904115     0.86326851
      19
Molecule      17378 -1766.10783026   CC(O)C1CC2CN12
C      0.33740448     0.25803364    -1.49060736
C      0.31226866    -0.54831349    -0.19197170
O      0.80293499     0.22491330     0.90583241
C     -1.06451269    -1.16351078     0.05925890
C     -1.40519364    -1.89314231     1.38688681
C     -2.63649063    -0.98781539     1.44535870
C     -2.23291261     0.42563541     1.48726383
N     -2.27014772    -0.25241421     0.16563008
H      1.33027293     0.68730251    -1.65179002
H      0.08747377    -0.36965197    -2.35108929
H     -0.39997020     1.06807809    -1.45086557
H      1.01527296    -1.38908418    -0.27736289
H      0.52494909     1.13574193     0.76751136
H     -1.26994256    -1.82489343    -0.78985168
H     -1.62317454    -2.95377043     1.25229916
H     -0.69865638    -1.77282666     2.21198686
H     -3.65347932    -1.31677492     1.63174341
H     -3.01558629     1.17324860     1.57337917
H     -1.28516861     0.69006300     1.94164480
      19
Molecule      17379 -1767.58310502   CC(O)C1CC2NC12
C      0.08867612     1.48436407    -0.08984477
C      0.03153682    -0.03240981     0.09042864
O      0.64394172    -0.43128736     1.31892307
C     -1.38712548    -0.58565035     0.00590141
C     -2.17253093    -0.52764653    -1.36054617
C     -2.30405180    -2.05317741    -1.29912321
N     -0.91557025    -2.57463156    -1.28915930
C     -1.54012330    -2.11442985    -0.02424937
H      1.12010197     1.83709773    -0.00332018
H     -0.30049950     1.78703230    -1.06719335
H     -0.51089611     1.99179205     0.67772699
H      0.63035950    -0.51963856    -0.68552369
H      0.18548932     0.02617780     2.03289231
H     -1.99932326    -0.15245141     0.80687292
H     -3.12256206     0.00365063    -1.27557351
H     -1.61866721    -0.15219731    -2.22527973
H     -3.12291679    -2.66542060    -1.65618210
H     -0.97391051    -3.59252536    -1.29269321
H     -1.63185217    -2.78593905     0.81992140
      18
Molecule      17380 -1705.87507886   CC(O)C1CC2OC12
C      0.02065611     1.49858803     0.15197463
C     -0.06758223    -0.02077989     0.00316082
O     -1.41932609    -0.44454673    -0.18078021
C      0.68748053    -0.53874409    -1.21066061
C      2.25936269    -0.45610946    -1.23068790
C      2.28724131    -1.98464431    -1.36849617
O      1.60818460    -2.51942409    -0.22559515
C      0.81886489    -2.06787540    -1.33348901
H      1.05750328     1.82862219     0.27304159
H     -0.40363380     1.99383774    -0.72755962
H     -0.53746741     1.83488936     1.03346401
H      0.36155028    -0.50224471     0.89476970
H     -1.91668054    -0.20118466     0.60616483
H      0.25928641    -0.10635850    -2.12067046
H      2.64098919     0.07457307    -2.10576547
H      2.74657309    -0.07211046    -0.33041082
H      3.02554227    -2.61825438    -1.84582253
H      0.12957331    -2.77848610    -1.77253210
      19
Molecule      17381 -1765.96538561   CC(O)C1CN2CC12
C      0.04633393     1.52730937    -0.05033589
C      0.05694652     0.00467022     0.09080286
O      0.69950914    -0.40624214     1.29646427
C     -1.34372423    -0.59631317     0.00027581
C     -2.13970888    -0.59422220    -1.33642850
N     -2.38968595    -2.07952912    -1.26322066
C     -1.05286070    -2.69576507    -1.31482434
C     -1.49226133    -2.11676900    -0.03124153
H      1.06171421     1.92353398     0.03415508
H     -0.36824309     1.83588195    -1.01575854
H     -0.56700650     1.98554932     0.73615845
H      0.68197011    -0.42132955    -0.70307478
H      0.21846029    -0.01190259     2.03288746
H     -1.95972290    -0.16919381     0.80121227
H     -3.08244677    -0.04592971    -1.29726309
H     -1.59028382    -0.29125118    -2.23574440
H     -1.08873783    -3.77681388    -1.40834251
H     -0.27289015    -2.21905821    -1.90530265
H     -1.73317871    -2.73895421     0.82432190
      18
Molecule      17382 -1702.24995666   CC(O)C1OC2CC12
C      0.11889729     1.37827976    -0.26262853
C      0.08139480    -0.10368839     0.09994085
O      0.53675294    -0.35512009     1.42708479
C     -1.31646662    -0.69172999    -0.06445494
O     -1.87433856    -0.53937369    -1.40322399
C     -2.20123100    -1.93443064    -1.43316069
C     -0.96477266    -2.77033895    -1.39886530
C     -1.52805725    -2.20444034    -0.10852897
H      1.13052949     1.77532933    -0.14284386
H     -0.20495618     1.52635190    -1.29626672
H     -0.55618858     1.95330207     0.38483448
H      0.77574084    -0.65314064    -0.54460610
H      0.05404830     0.23349438     2.01830090
H     -1.99444934    -0.21770287     0.66243080
H     -3.15974773    -2.22079100    -1.84928516
H     -1.11902727    -3.83894600    -1.51323325
H     -0.04567308    -2.39093374    -1.83551327
H     -1.82726744    -2.82348304     0.72500890
      20
Molecule      17383 -1939.60604082   C1C2CC3(CCC3)C12
C     -0.15262725     1.34244600     0.13736819
C      1.17095417     0.72526312    -0.21614773
C      1.87395390     0.23474524     1.05477971
C      0.64821241    -0.67742693     1.36830591
C      0.81561124    -2.21625657     1.47803322
C     -0.34554113    -2.23457227     2.50825957
C     -0.13974478    -0.70781375     2.70527300
C     -0.03801319    -0.15704056     0.09641449
H     -0.28149703     1.85970469     1.08631936
H     -0.69793172     1.78912710    -0.68814271
H      1.64962229     0.90878046    -1.17040339
H      2.77184676    -0.35732998     0.85546712
H      2.12085780     1.00501434     1.79502367
H      0.69977466    -2.79937670     0.55968387
H      1.77279675    -2.48122038     1.93927275
H     -1.30628665    -2.45851525     2.03659404
H     -0.23258794    -2.87813538     3.38368609
H      0.50998953    -0.49331019     3.56027290
H     -1.02863641    -0.07464931     2.77530411
H     -0.64017591    -0.75788873    -0.57652827
      18
Molecule      17384 -1755.41506891   C1C2CC3(CCO3)C12
C     -0.03120516     1.44007547     0.20660391
C      1.25088546     0.75480559    -0.15726810
C      1.86600863     0.13326983     1.10208860
C      0.57133243    -0.72240415     1.27410513
C      0.65431482    -2.26042622     1.36926971
C     -0.10817996    -2.08058659     2.69525007
O     -0.14558220    -0.64992005     2.52586125
C     -0.03532214    -0.05782607     0.04663814
H     -0.15813474     1.88058508     1.19218926
H     -0.52354888     1.98261295    -0.59401930
H      1.77571401     0.95441235    -1.08255773
H      2.74670048    -0.48698528     0.91539865
H      2.08145463     0.82593687     1.92182671
H      0.11482737    -2.79833846     0.58692319
H      1.66372421    -2.66741020     1.45409711
H     -1.11418160    -2.51578321     2.73024785
H      0.43473681    -2.37228871     3.60254951
H     -0.66667349    -0.55316945    -0.68259620
      18
Molecule      17385 -1749.16130954   C1C2CC3(COC3)C12
C     -0.01334969     1.44580113     0.12768814
C      1.30035067     0.76505801    -0.12572807
C      1.81595308     0.12993742     1.17158188
C      0.50159538    -0.70475398     1.26814655
C      0.56709570    -2.24181868     1.37513347
O     -0.30825538    -2.24964702     2.51938470
C     -0.37770497    -0.80843491     2.53104770
C      0.01045949    -0.05213991    -0.02376785
H     -0.22195992     1.90137638     1.09391280
H     -0.43157291     1.98692457    -0.71504671
H      1.89969985     0.98353984    -1.00063104
H      2.68825242    -0.51301475     1.02498088
H      2.02484785     0.81959751     1.99745748
H      0.14445377    -2.79895508     0.52830117
H      1.55889240    -2.65182729     1.61138399
H      0.05993346    -0.38620233     3.44589426
H     -1.40701235    -0.44231313     2.42412013
H     -0.55049087    -0.55900458    -0.80096972
      17
Molecule      17386 -1624.33900849   C1C2CC3(COC3)N12
C      0.03210148     1.42402269     0.07230757
C      1.28216910     0.66405904    -0.10037540
C      1.76939746     0.10074435     1.22983426
C      0.36648758    -0.53843258     1.36453704
C      0.18379189    -2.04139661     1.62253086
O     -0.66341001    -1.79010125     2.76351775
C     -0.57913861    -0.36511189     2.56712267
N     -0.05794456    -0.05024977     0.00811362
H     -0.17461748     1.92925671     1.01424436
H     -0.39391800     1.90739045    -0.80117075
H      1.84399259     0.67048521    -1.02836898
H      2.55335488    -0.65279879     1.12397267
H      2.07834326     0.82692760     1.98850734
H     -0.34277661    -2.56581067     0.81626692
H      1.09020862    -2.59639763     1.89674567
H     -0.15910031     0.14691853     3.44243713
H     -1.55118127     0.07962382     2.31633763
      19
Molecule      17387 -1812.76880687   C1C2N1CC21CCC1
C      0.28154542     1.53906456    -0.06115075
C      1.45687943     0.64843387    -0.12403368
N      0.08526432     0.11279867     0.25374151
C      0.05437151    -0.58435789    -1.08337544
C      1.49258453    -0.13818086    -1.43310321
C      1.96453359     0.54174277    -2.74531594
C      3.31793740    -0.20768482    -2.60911736
C      2.63608265    -1.17279214    -1.60162516
H      0.18155323     2.18302198     0.80746568
H     -0.14640540     1.94271705    -0.97754249
H      2.26569124     0.69866101     0.60024270
H     -0.04060980    -1.66428728    -0.94201151
H     -0.75253804    -0.23655105    -1.73946494
H      1.38839892     0.18974630    -3.60731028
H      1.98138289     1.63499646    -2.76112077
H      3.74721046    -0.64493806    -3.51313657
H      4.08085798     0.41153845    -2.12934772
H      3.19111253    -1.45481223    -0.70249098
H      2.27753600    -2.08567716    -2.08828937
      17
Molecule      17388 -1626.81202331   C1C2N1CC21CCO1
C     -0.09073488     1.38635439    -0.09220525
C      1.21249229     0.70612582     0.06472186
N     -0.09013531    -0.07729697     0.05690441
C      0.29986541    -0.60886332    -1.29945752
C      1.66655280     0.11410346    -1.26356496
C      2.31565474     0.92662672    -2.40241719
C      3.50583095    -0.03248521    -2.22090826
O      2.80667648    -0.76380006    -1.18967313
H     -0.49339178     1.90554294     0.77227065
H     -0.36668324     1.82284742    -1.05116828
H      1.83369571     0.79036260     0.95058761
H      0.43505673    -1.69146509    -1.25662918
H     -0.40275167    -0.34941995    -2.09957977
H      1.80277149     0.85557804    -3.36356191
H      2.50443474     1.97672877    -2.17151581
H      3.74779498    -0.67012300    -3.07875605
H      4.42993948     0.42082744    -1.84302754
      17
Molecule      17389 -1621.93627474   C1C2N1CC21COC1
C      0.00460450     1.42137207    -0.07639319
C      1.25930761     0.65206663     0.04917541
N     -0.09565912    -0.04030808     0.06684612
C      0.23559992    -0.59164421    -1.29654990
C      1.65573798     0.01981324    -1.27596394
C      2.32207411     0.79866301    -2.42650939
O      3.46557922    -0.07929717    -2.42364609
C      2.90103473    -0.88374605    -1.36990010
H     -0.34296913     1.95885378     0.80052013
H     -0.26356239     1.88159767    -1.02624386
H      1.88962985     0.70014411     0.93265459
H      0.23499399    -1.68428348    -1.27176532
H     -0.44377781    -0.24969574    -2.08590593
H      1.78565832     0.77159767    -3.38461571
H      2.59401602     1.83741052    -2.19795852
H      3.54156734    -0.90594524    -0.47827962
H      2.70746348    -1.91494395    -1.69514213
      18
Molecule      17390 -1752.01647763   C1C2OC3(CCC3)C12
C     -0.16277740     1.37642321     0.09578530
C      1.13468602     0.69233661    -0.19611078
O      1.76622145     0.26458117     1.01359477
C      0.66456767    -0.63920878     1.28535361
C      0.96745795    -2.14939007     1.39280623
C     -0.08190117    -2.22402071     2.53792690
C      0.03447404    -0.68074754     2.69144237
C     -0.09545099    -0.13906185     0.05787064
H     -0.28782977     1.90261935     1.03824379
H     -0.66215101     1.82744859    -0.75657186
H      1.75584537     0.84441509    -1.07076126
H      0.81667246    -2.76185425     0.50016298
H      1.98576853    -2.29966535     1.76171449
H     -1.06725605    -2.52835193     2.17596323
H      0.17253131    -2.83278139     3.40710206
H      0.77702407    -0.40454993     3.44552047
H     -0.87536267    -0.09784796     2.85489774
H     -0.69081187    -0.74873026    -0.60865783
      16
Molecule      17391 -1559.78271685   C1C2OC3(COC3)C12
C     -0.01108389     1.47351106     0.10415766
C      1.25664037     0.70991959    -0.09502203
O      1.70342385     0.14687430     1.14583737
C      0.51790127    -0.67656692     1.21278595
C      0.71043940    -2.19996784     1.31598993
O     -0.15123536    -2.25952490     2.47168316
C     -0.22102562    -0.81932989     2.55254705
C     -0.05241452    -0.03727052    -0.04431247
H     -0.20607264     1.94502521     1.06345233
H     -0.37560730     2.01794426    -0.76165184
H      1.99021673     0.86720708    -0.87598700
H      0.33385090    -2.80739257     0.48437035
H      1.74533129    -2.48402415     1.54531608
H      0.34778181    -0.42133825     3.40261711
H     -1.25274284    -0.45105857     2.59166894
H     -0.61358085    -0.54890377    -0.81425605
      19
Molecule      17392 -1813.54691861   C1CC2(C1)CC1NC21
C     -0.02597728     1.54934113    -0.07305166
C      1.51828496     1.54846654     0.10344486
C      1.42080528     0.09687207     0.62713570
C      0.00480932    -0.00227371     0.00344552
C      2.48883412    -1.02702135     0.41224745
C      2.53477616    -1.22471417     1.93032449
N      2.94244255     0.08371688     2.50315599
C      1.52308048    -0.15610589     2.13876756
H     -0.53597695     1.99102426     0.78763259
H     -0.43257248     1.99874177    -0.98185593
H      2.03633541     1.59425991    -0.85987004
H      1.96797249     2.28143041     0.77669922
H     -0.76981648    -0.50633281     0.58949260
H      0.03796696    -0.45904526    -0.99100611
H      2.07081766    -1.88420219    -0.12321183
H      3.43332454    -0.72698015    -0.05040657
H      2.70334228    -2.14290447     2.47971249
H      3.01357586    -0.04382384     3.51299088
H      0.73609378    -0.06525400     2.87940091
      18
Molecule      17393 -1751.48372209   C1CC2(C1)CC1OC21
C     -0.03422340     1.55079853    -0.07808750
C      1.51078618     1.54997272     0.09298980
C      1.41345998     0.09864281     0.61676130
C     -0.00492243    -0.00110520    -0.00156790
C      2.48623602    -1.02426131     0.41412313
C      2.53269934    -1.19367598     1.93812355
O      2.89260137     0.07822605     2.49450868
C      1.52402225    -0.14208510     2.13269354
H     -0.54132179     1.99298740     0.78382220
H     -0.44242012     2.00003853    -0.98594730
H      2.02527103     1.59354218    -0.87217302
H      1.96281864     2.28551603     0.76234984
H     -0.77784676    -0.50312275     0.58829272
H      0.02367901    -0.45920065    -0.99514172
H      2.07348310    -1.89314974    -0.10699904
H      3.43129655    -0.73079041    -0.05099376
H      2.76260795    -2.07301211     2.52861003
H      0.77507528    -0.00173699     2.90540711
      17
Molecule      17394 -1627.85431654   C1CC2(CC3NC23)O1
C      0.01140674     1.37028760    -0.30765053
C      1.45210082     1.55428184     0.20529259
C      1.28259913     0.13320536     0.76676055
C      2.22996729    -1.07896570     0.48187720
C      2.29662319    -1.32898444     1.99196423
N      2.82924178    -0.07735126     2.58422810
C      1.38094413    -0.18927470     2.26270217
O     -0.03581664     0.01593858     0.19762775
H     -0.74722552     2.00616737     0.16493676
H     -0.12619493     1.40235193    -1.39446981
H      2.21104533     1.64772267    -0.57311137
H      1.60884617     2.33216756     0.95378730
H      1.67196992    -1.84777340    -0.05762076
H      3.18059256    -0.87262865    -0.01682089
H      2.39970130    -2.27505126     2.50828267
H      2.91829495    -0.23108099     3.58878893
H      0.61570991    -0.05101677     3.01694590
      16
Molecule      17395 -1565.14164772   C1CC2(CC3OC23)O1
C      0.00321083     1.37839050    -0.29585996
C      1.45621170     1.54783574     0.18853785
C      1.28218414     0.12727834     0.74875365
C      2.22490820    -1.09083593     0.46818919
C      2.30748185    -1.31198198     1.98329623
O      2.80099841    -0.09079934     2.55336501
C      1.40241975    -0.18476948     2.25256059
O     -0.03963470     0.01667799     0.19359975
H     -0.74025300     2.01119857     0.20333902
H     -0.15887781     1.42427217    -1.37831611
H      2.19849320     1.63180297    -0.60685320
H      1.63737346     2.32520022     0.93222135
H      1.66353794    -1.86930199    -0.05486541
H      3.17273961    -0.89677667    -0.04019584
H      2.48052603    -2.22441908     2.54116312
H      0.68988167    -0.00085455     3.04893003
      17
Molecule      17396 -1622.91769955   C1OCC11CC2NC12
C      0.03643889     1.51231033    -0.17260370
O      1.42331053     1.55576793     0.23759310
C      1.42994083     0.14170052     0.50897457
C      0.00259063    -0.01898229    -0.04593396
C     -1.08658926    -0.83431626     0.72571654
C     -1.29660700    -1.67526134    -0.53816760
N     -1.68538275    -0.71828522    -1.60330856
C     -0.25086072    -0.90768965    -1.26501328
H     -0.61294296     2.05116525     0.52990594
H     -0.11526787     1.91304599    -1.18122518
H      2.22734145    -0.38228880    -0.03477889
H      1.53262744    -0.07323240     1.58219732
H     -0.65306205    -1.40138567     1.55420742
H     -1.96140456    -0.27951711     1.07532511
H     -1.57081080    -2.72049094    -0.60607342
H     -1.86542805    -1.26502610    -2.44564253
H      0.46496721    -1.21738899    -2.01778322
      16
Molecule      17397 -1560.26966420   C1OCC11CC2OC12
C      0.04088160     1.51683004    -0.15731597
O      1.43761321     1.55029233     0.21500045
C      1.43757970     0.13942474     0.50362775
C      0.00200531    -0.01467224    -0.03261421
C     -1.08539853    -0.83524038     0.73638034
C     -1.30191567    -1.65617197    -0.54282412
O     -1.65792468    -0.73166886    -1.57812282
C     -0.26960953    -0.89294463    -1.26054147
H     -0.58702463     2.05356571     0.56631483
H     -0.13608902     1.92590287    -1.15856397
H      2.22532773    -0.39660359    -0.04187994
H      1.54910054    -0.06352555     1.57797969
H     -0.65330301    -1.41528673     1.55702952
H     -1.96036428    -0.28669995     1.09463560
H     -1.63501370    -2.68073837    -0.65696121
H      0.40170852    -1.16615614    -2.06755572
      20
Molecule      17398 -1938.43824570   CC1CC11CC2CC12
C     -0.11801439     1.49868955    -0.00008921
C     -0.00893824    -0.00945904     0.04580978
C      1.33159975    -0.68515908    -0.16778443
C      0.68327786    -0.70624427     1.18508800
C      1.27695181    -0.11028214     2.48349152
C      0.80435020    -1.36946833     3.22790591
C     -0.67855409    -1.55761787     3.06592971
C      0.23065303    -1.94765257     1.93059887
H      0.76692591     1.97268810     0.43746516
H     -0.20922619     1.85981149    -1.03081942
H     -0.99235243     1.85566688     0.55606620
H     -0.86748753    -0.53614681    -0.36624673
H      1.36265778    -1.60841554    -0.73862955
H      2.20176841    -0.04894873    -0.30604953
H      2.36598811    -0.02227562     2.44023642
H      0.86052979     0.83965413     2.83756319
H      1.36170662    -1.87776330     4.00476182
H     -1.10469731    -2.38407035     3.62643055
H     -1.33730500    -0.69730721     2.96883560
H      0.28202704    -2.96192234     1.55155778
      19
Molecule      17399 -1811.61795450   CC1CC11CC2NC12
C     -0.12562508     1.49115647     0.00820715
C     -0.00214996    -0.01575309     0.04573230
C      1.34060186    -0.68274076    -0.18036521
C      0.70015591    -0.70238506     1.17783821
C      1.29573331    -0.10837378     2.48253338
C      0.83163351    -1.38713516     3.19813950
N     -0.64083228    -1.46188186     3.02122643
C      0.26411266    -1.93848543     1.93791477
H      0.76425774     1.97135507     0.42872545
H     -0.24311330     1.85497556    -1.01877239
H     -0.99072801     1.83217541     0.58716957
H     -0.86253634    -0.54750210    -0.35463935
H      1.37473880    -1.60679357    -0.74983898
H      2.20713836    -0.04263950    -0.32254799
H      2.38376121    -0.00966918     2.44236640
H      0.85157691     0.81852193     2.85540747
H      1.31784517    -1.89365590     4.02245043
H     -0.95225924    -2.29221403     3.52696592
H      0.21257776    -2.95878837     1.57580827
      18
Molecule      17400 -1749.68214240   CC1CC11CC2OC12
C     -0.11394088     1.49850156    -0.00556112
C     -0.00008397    -0.00904880     0.03972048
C      1.33737027    -0.68574470    -0.18238459
C      0.69849817    -0.69177371     1.17760868
C      1.30017131    -0.10198823     2.48274873
C      0.82080296    -1.38249814     3.19331419
O     -0.59640543    -1.47089572     3.01509966
C      0.25412750    -1.92148415     1.94664614
H      0.77842986     1.97555449     0.41308190
H     -0.22825136     1.85619214    -1.03478824
H     -0.97798753     1.84863248     0.56956287
H     -0.86378840    -0.53724647    -0.35813787
H      1.36505067    -1.61452787    -0.74419249
H      2.20801107    -0.05277265    -0.32921640
H      2.38915939    -0.01058674     2.44484798
H      0.86284103     0.82477326     2.86314240
H      1.24876935    -1.88494236     4.05271565
H      0.12266473    -2.94069549     1.60047361
      19
Molecule      17401 -1811.50814034   CC1CC11CN2CC12
C     -0.10331114     1.51695527     0.00800051
C     -0.02072157     0.00666792     0.03963382
C      1.30181059    -0.69519562    -0.19003506
C      0.67158711    -0.70203732     1.17063703
C      1.28763176    -0.16326743     2.46875989
N      0.91170484    -1.42064046     3.21617484
C     -0.55796440    -1.51261819     3.13515837
C      0.22688615    -1.91549510     1.94993353
H      0.79589836     1.97161875     0.43722124
H     -0.20200117     1.88737571    -1.01831124
H     -0.96362905     1.88406093     0.57893723
H     -0.89474354    -0.50247501    -0.36150160
H      1.30677159    -1.61978661    -0.75927516
H      2.18511003    -0.07917830    -0.33573684
H      2.37519174    -0.06070426     2.43729865
H      0.85204651     0.74537125     2.90046283
H     -0.96482443    -2.29693485     3.76660024
H     -1.14664984    -0.59731760     3.10619131
H      0.31399710    -2.94709528     1.62100095
      18
Molecule      17402 -1746.73598544   CC1CC11OC2CC12
C     -0.08178968     1.49760262     0.08770702
C     -0.00374936    -0.01276306     0.03847599
C      1.34762825    -0.70219721    -0.14786094
C      0.63083166    -0.76956758     1.15941356
O      1.16276219    -0.10805710     2.32591452
C      0.83999542    -1.26147445     3.11405581
C     -0.63486066    -1.50996225     3.13381593
C      0.19655146    -1.97757908     1.95073722
H      0.74897015     1.91056654     0.66618722
H     -0.04845668     1.92941101    -0.91840632
H     -1.01016806     1.82845238     0.56549733
H     -0.84983445    -0.50427450    -0.43692977
H      1.40338558    -1.59667868    -0.76044471
H      2.22685935    -0.06675877    -0.18710865
H      1.55339893    -1.57134062     3.86788964
H     -0.96527817    -2.30470921     3.79598933
H     -1.32181343    -0.67495759     3.03058973
H      0.26048078    -3.00765984     1.62784540
      18
Molecule      17403 -1689.36655975   CC1NC11CC2NC12
C     -0.11563794     1.50364239    -0.04291183
C     -0.02847190     0.00214258     0.07457729
N      1.32058093    -0.59830190    -0.09186995
C      0.64425074    -0.67156713     1.20186651
C      1.29676847    -0.13032525     2.49952282
C      0.87530398    -1.44335883     3.18027181
N     -0.60210615    -1.51746095     3.06758419
C      0.25291196    -1.94713246     1.92477171
H      0.75453365     1.97630837     0.42012604
H     -0.14817571     1.81375374    -1.09302147
H     -1.01852118     1.87840969     0.45100610
H     -0.86218457    -0.54180417    -0.36903692
H      1.25384696    -1.49097840    -0.57677935
H      2.37778367    -0.02913041     2.38109831
H      0.87420023     0.77876705     2.93426115
H      1.40215820    -1.98343101     3.95668892
H     -0.89339585    -2.36920966     3.54916026
H      0.18634435    -2.95085468     1.51974675
      17
Molecule      17404 -1627.08561744   CC1NC11CC2OC12
C     -0.10850515     1.50738298    -0.05323035
C     -0.02680018     0.00592902     0.06965059
N      1.31804887    -0.60008488    -0.09650118
C      0.64697434    -0.66327466     1.20010366
C      1.30822562    -0.12600146     2.49692751
C      0.87209940    -1.43965553     3.17335751
O     -0.55290745    -1.52643191     3.05604416
C      0.24706092    -1.93359241     1.93486115
H      0.76543848     1.97842061     0.40419553
H     -0.14401509     1.81206990    -1.10460613
H     -1.00835759     1.88782872     0.44176191
H     -0.86403720    -0.53692105    -0.36865086
H      1.25015214    -1.49510914    -0.57700396
H      2.39014836    -0.03083465     2.37832257
H      0.89347412     0.78233889     2.94011042
H      1.33957018    -1.97803537     3.98910967
H      0.10277237    -2.93811081     1.55040512
      18
Molecule      17405 -1689.27808091   CC1NC11CN2CC12
C     -0.09263244     1.52903783    -0.05218912
C     -0.04596846     0.02521112     0.06734206
N      1.28178383    -0.61073072    -0.10279466
C      0.61731601    -0.66909091     1.19434543
C      1.29359643    -0.19112667     2.48434098
N      0.94890878    -1.48660091     3.18573985
C     -0.52145655    -1.57125041     3.16914019
C      0.20817028    -1.92215591     1.93148770
H      0.78878974     1.97907390     0.41250515
H     -0.11231441     1.83719800    -1.10295250
H     -0.98686444     1.93242992     0.43550884
H     -0.89717087    -0.49768851    -0.36921589
H      1.19500572    -1.50087406    -0.58866580
H      2.37573550    -0.09468770     2.37821275
H      0.88831851     0.69652188     2.98210619
H     -0.90591239    -2.38346265     3.77913420
H     -1.10723714    -0.65462602     3.20764206
H      0.27519650    -2.93633247     1.54678846
      18
Molecule      17406 -1755.85871810   CC1OC11CC2CC12
C     -0.05943354     1.52218471    -0.07188585
C     -0.04175703     0.02333471     0.07811639
O      1.24714866    -0.61944372    -0.02663205
C      0.57374511    -0.65919256     1.21992597
C      1.24450199    -0.12454492     2.50335044
C      0.87476757    -1.45154834     3.19048989
C     -0.60724680    -1.67554566     3.12458802
C      0.22468214    -1.96661155     1.89976490
H      0.73380918     1.98369447     0.52192597
H      0.08685797     1.80822606    -1.11891987
H     -1.02282888     1.92860176     0.25532800
H     -0.83255702    -0.50854035    -0.45521810
H      2.31905452    -0.00841498     2.34295254
H      0.84398754     0.79028504     2.95314857
H      1.50755240    -1.98837257     3.88545769
H     -0.97500102    -2.55178012     3.64906256
H     -1.29388067    -0.83171193     3.13437677
H      0.27229422    -2.94446304     1.43724286
      17
Molecule      17407 -1628.42346763   CC1OC11CC2NC12
C     -0.07889287     1.51563737    -0.05851235
C     -0.04027270     0.01717441     0.08380675
O      1.25613621    -0.61366043    -0.04260459
C      0.59996315    -0.65627543     1.21087297
C      1.27600853    -0.12616345     2.50006848
C      0.90409766    -1.46458272     3.16085513
N     -0.57127208    -1.57109953     3.07578795
C      0.26908869    -1.96368687     1.90820249
H      0.73023568     1.98277035     0.50867550
H      0.02446850     1.80821356    -1.10872704
H     -1.03404586     1.90648380     0.30840122
H     -0.83387434    -0.52298478    -0.43570229
H      2.35104639    -0.00839854     2.34399565
H      0.85735177     0.76913266     2.96579571
H      1.46228537    -2.00399887     3.91511124
H     -0.83781604    -2.43709356     3.54526630
H      0.22312594    -2.95606571     1.47772278
      16
Molecule      17408 -1565.66812816   CC1OC11CC2OC12
C     -0.07111949     1.52127551    -0.06910805
C     -0.03943960     0.02331785     0.07834221
O      1.25293518    -0.61462504    -0.04667491
C      0.60084291    -0.64677065     1.20823622
C      1.28453999    -0.12006988     2.49681297
C      0.89617015    -1.45800350     3.15379158
O     -0.52744678    -1.57480927     3.05985357
C      0.26049564    -1.95114663     1.91883037
H      0.74228715     1.98678493     0.49321508
H      0.02995635     1.80825013    -1.12090597
H     -1.02336983     1.91807138     0.29883250
H     -0.83651376    -0.51567305    -0.43684608
H      2.36070992    -0.00763478     2.34153796
H      0.87330158     0.77433641     2.97022300
H      1.39222548    -1.99727035     3.95147274
H      0.13830718    -2.94892456     1.51440040
      17
Molecule      17409 -1628.02813666   CC1OC11CN2CC12
C     -0.05120237     1.53843371    -0.06521307
C     -0.06502735     0.03893487     0.07718019
O      1.20458111    -0.63536933    -0.05235545
C      0.55964805    -0.65505113     1.20637823
C      1.26788680    -0.18384075     2.48149120
N      0.97969481    -1.50189370     3.16360208
C     -0.48691026    -1.62616770     3.18601646
C      0.21457342    -1.93877470     1.92132953
H      0.76595212     1.97855724     0.51240783
H      0.07753193     1.82595718    -1.11382538
H     -0.99710772     1.96476454     0.28635262
H     -0.88019200    -0.47407958    -0.43715468
H      2.34291547    -0.06626891     2.33017421
H      0.86922774     0.68795888     3.01147082
H     -0.83451258    -2.45916401     3.78961981
H     -1.09674088    -0.72709185     3.25789498
H      0.30079565    -2.93680383     1.50536317
      18
Molecule      17410 -1682.83983376   CN1CC11CC2NC12
C     -0.20221239     1.40401654    -0.01377280
N      0.03225216    -0.03061311     0.05454008
C      1.40807376    -0.49569154    -0.14051131
C      0.75862771    -0.54397796     1.19274304
C      1.26673198     0.17450310     2.47877076
C      0.86853809    -1.09393065     3.24866567
N     -0.59080395    -1.25047666     3.04497176
C      0.35834153    -1.75104305     2.01183752
H      0.63167702     2.01061979     0.37680689
H     -0.37222358     1.69064477    -1.05649152
H     -1.10136658     1.64749511     0.56025423
H      1.52432235    -1.39231967    -0.74529594
H      2.19064109     0.25107253    -0.27956537
H      2.34244042     0.36445769     2.46356558
H      0.73266072     1.07819150     2.78298201
H      1.36773302    -1.52739514     4.10545689
H     -0.88337033    -2.06397948     3.58734243
H      0.35880064    -2.79157718     1.71148392
      17
Molecule      17411 -1620.46288250   CN1CC11CC2OC12
C     -0.18442488     1.41594551    -0.02921542
N      0.03173428    -0.02171187     0.04998173
C      1.40161098    -0.50363068    -0.14420117
C      0.75435706    -0.53338569     1.19143195
C      1.27018724     0.18219401     2.47727385
C      0.84897832    -1.08469300     3.24371853
O     -0.55563675    -1.24890506     3.03861988
C      0.33832847    -1.73196936     2.02188780
H      0.65742329     2.01435459     0.35656348
H     -0.35067407     1.69509986    -1.07430074
H     -1.08110852     1.67590107     0.54154629
H      1.50710311    -1.40687365    -0.74062684
H      2.19148457     0.23355742    -0.29051433
H      2.34820465     0.36025605     2.46555224
H      0.74631641     1.09001741     2.78589594
H      1.28362930    -1.51587757     4.13705494
H      0.25644366    -2.77462600     1.73881034
      18
Molecule      17412 -1749.76622867   OC1CC11CC2CC12
O      0.00593181     1.36252169     0.15049488
C     -0.01261205    -0.03548414     0.06158978
C     -0.49174309    -0.75704775     1.28980004
C     -1.33493396    -0.75138959     0.04388946
C     -2.73787358    -0.12526616    -0.09022860
C     -3.15100266    -1.34003361    -0.93937376
C     -2.24643016    -1.49312437    -2.12984005
C     -1.75437817    -1.95238082    -0.78280778
H     -0.22720918     1.71675433    -0.71408824
H      0.81665819    -0.47547552    -0.49455646
H      0.01176449    -1.67499007     1.57649895
H     -0.81715907    -0.13485369     2.11747116
H     -3.26325446    -0.07086716     0.86661147
H     -2.80286491     0.85309260    -0.58019235
H     -4.11291645    -1.83459445    -0.88893515
H     -2.51893650    -2.28436343    -2.82140148
H     -1.80558895    -0.61928693    -2.60570852
H     -1.47776018    -2.98125063    -0.58468767
      17
Molecule      17413 -1624.72680935   OC1CC11CC2CN12
O     -0.11935246     1.41364433    -0.11095172
C     -0.06955564     0.01813436    -0.03081077
C     -0.54302220    -0.68612850     1.22851093
C     -1.38300140    -0.68468069    -0.01154206
C     -2.78459356    -0.10205784    -0.19856176
C     -3.04638024    -1.33564294    -1.06562352
C     -2.03505883    -1.47134626    -2.13045162
N     -1.67512553    -1.93170357    -0.76927758
H      0.57406893     1.76980152     0.45456580
H      0.73967627    -0.45566253    -0.58796798
H     -0.05322626    -1.61477802     1.50283699
H     -0.87476302    -0.06665462     2.05620913
H     -3.36683905    -0.09336770     0.72555756
H     -2.86518072     0.87295602    -0.68595033
H     -3.94149783    -1.94768535    -1.03098680
H     -2.14863414    -2.29087492    -2.83340390
H     -1.54350782    -0.58672248    -2.52958502
      17
Molecule      17414 -1622.53366375   OC1CC11CC2NC12
O     -0.04957082     1.34831609    -0.16597880
C     -0.00864654    -0.04397244    -0.04702533
C     -0.47773581    -0.68924370     1.24266865
C     -1.32866187    -0.73007778     0.00040395
C     -2.73030650    -0.09704138    -0.16952209
C     -3.14025448    -1.37278698    -0.92577973
N     -2.22908654    -1.48854411    -2.09190391
C     -1.78452489    -1.96386519    -0.75311083
H      0.67314987     1.71262400     0.35580311
H      0.79793882    -0.53251420    -0.59479179
H      0.00848467    -1.60191298     1.57484153
H     -0.79423525    -0.02319551     2.03976492
H     -3.25499000     0.02527183     0.78142229
H     -2.77599730     0.82927506    -0.74558452
H     -4.11126342    -1.85186072    -0.93149547
H     -2.52410060    -2.31622527    -2.61157385
H     -1.47813728    -2.99103602    -0.59438167
      16
Molecule      17415 -1560.57086874   OC1CC11CC2OC12
O     -0.05006908     1.35551152    -0.14702906
C     -0.00539654    -0.03651295    -0.03460856
C     -0.47581301    -0.69256704     1.24818413
C     -1.32674548    -0.72214605     0.00484990
C     -2.73096085    -0.09110564    -0.16132950
C     -3.12756944    -1.36458851    -0.93518790
O     -2.23902525    -1.48881156    -2.05066297
C     -1.78540569    -1.94618400    -0.76782522
H      0.67494371     1.72019270     0.37132869
H      0.80263120    -0.52072860    -0.58402993
H      0.00991903    -1.60836429     1.57196163
H     -0.79444241    -0.03456714     2.05072825
H     -3.26096721     0.02014797     0.78831005
H     -2.78382513     0.83845199    -0.73113217
H     -4.09862235    -1.83853207    -1.01647917
H     -1.45239294    -2.97500981    -0.68959605
      17
Molecule      17416 -1622.79470769   OC1CC11CN2CC12
O     -0.19347366     1.41156381    -0.13353054
C     -0.06998628     0.02140588    -0.04143737
C     -0.50277508    -0.68563203     1.22541162
C     -1.35511802    -0.73679243    -0.01307515
C     -2.78098946    -0.19929654    -0.15705179
N     -3.21957458    -1.45204406    -0.88250734
C     -2.38031131    -1.53187512    -2.09187844
C     -1.78263789    -1.94725112    -0.80587375
H      0.49722256     1.81008973     0.40640797
H      0.76437642    -0.40840133    -0.59768224
H      0.03697080    -1.57871188     1.52610506
H     -0.85710214    -0.06641827     2.04429180
H     -3.32060435    -0.10968608     0.78854398
H     -2.90884004     0.71853565    -0.73933150
H     -2.70251163    -2.31112910    -2.77622739
H     -2.04544324    -0.61214216    -2.56806362
H     -1.54778155    -2.97954791    -0.56396173
      16
Molecule      17417 -1557.70691553   OC1CC11OC2CC12
O     -0.04973642     1.32642198    -0.09666276
C      0.04097708    -0.06163578    -0.00029612
C     -0.44631357    -0.76062473     1.26748359
C     -1.23721189    -0.83048518    -0.00022510
O     -2.45985878    -0.07119530    -0.12559767
C     -3.04834803    -1.16827274    -0.84811799
C     -2.31045322    -1.45063637    -2.11740226
C     -1.78132176    -1.98781610    -0.79872523
H     -0.96411849     1.52648902    -0.33861631
H      0.91315386    -0.47022672    -0.50486028
H      0.07575346    -1.65304655     1.59896689
H     -0.84198571    -0.12785405     2.05517579
H     -4.08609732    -1.39761240    -0.64122543
H     -2.76566589    -2.19668599    -2.76158999
H     -1.79224962    -0.64648451    -2.63179794
H     -1.62600262    -3.03642718    -0.58751548
      16
Molecule      17418 -1642.15462983   CC12CC3C(C13)C2=O
C     -0.00956577     1.58690016     0.04154774
C      0.02270335     0.08599061     0.09258891
C     -1.26000531    -0.79055826     0.22177396
C     -0.35236840    -1.85648701     0.84088185
C      0.96129424    -1.87103161     0.04476235
C      0.69936390    -0.85862830     1.18626916
C      0.88707330    -0.71997518    -0.90475153
O      1.47051663    -0.41361893    -1.90790068
H      1.00214837     2.00271520     0.00349008
H     -0.53517009     1.92129164    -0.85930642
H     -0.52577462     2.00915516     0.90967555
H     -1.95238926    -0.38188961     0.96375255
H     -1.79999969    -1.02694753    -0.70235803
H     -0.63870087    -2.74144821     1.39513410
H      1.63285990    -2.71823565     0.05220294
H      1.31775615    -0.66456586     2.04904129
      15
Molecule      17419 -1522.27271083   CC12CC3C(N13)C2=O
C      0.00717341     1.58381408     0.06718447
C      0.00334531     0.08708093     0.04899563
C     -1.26473634    -0.78221457     0.21798726
C     -0.30943023    -1.78664976     0.84314963
C      0.99178889    -1.79384722     0.09419143
N      0.70456667    -0.76436576     1.19382269
C      0.88260712    -0.71023004    -0.92404716
O      1.44268285    -0.43901024    -1.94793101
H      1.03014552     1.97046070     0.05750963
H     -0.50513377     1.96439730    -0.82285357
H     -0.50610460     1.97060398     0.95235262
H     -1.93451686    -0.36590541     0.97584494
H     -1.83349887    -1.04873183    -0.67791660
H     -0.54101717    -2.59840390     1.52442168
H      1.74001530    -2.56674471     0.21222099
      15
Molecule      17420 -1520.52133190   CC12CC3C1N3C2=O
C     -0.03391010     1.58416395     0.06008198
C      0.01489435     0.08324443     0.07575516
C     -1.25975629    -0.81556819     0.15985844
C     -0.33293485    -1.89255182     0.72986080
C      0.68630323    -0.91432818     1.11828668
N      0.97354682    -1.88418691    -0.02889431
C      0.85521387    -0.72367351    -0.90930666
O      1.42360501    -0.50092959    -1.93160217
H      0.97284433     2.01283432     0.04753792
H     -0.55278255     1.93304550    -0.83883642
H     -0.56677747     1.97751509     0.93135984
H     -1.95671140    -0.45863772     0.92289765
H     -1.79473083    -1.01614103    -0.77436464
H     -0.58968066    -2.84149493     1.18187147
H      1.38130104    -0.79438828     1.93593952
      15
Molecule      17421 -1513.25226222   CC12CN3C(C13)C2=O
C      0.01223782     1.59651493     0.02344738
C      0.01328160     0.09668903     0.08176489
C     -1.23672403    -0.78802027     0.23695641
N     -0.38011266    -1.88146780     0.83362225
C      0.88086659    -1.89112751     0.01992969
C      0.66479116    -0.89873921     1.13929795
C      0.83153620    -0.73619501    -0.93571542
O      1.40032707    -0.45686550    -1.95290699
H      1.03187867     1.99129190    -0.02303245
H     -0.51039008     1.93585382    -0.87720861
H     -0.49049380     2.03421827     0.89162541
H     -1.92801131    -0.44654498     1.01175927
H     -1.79010698    -1.06703460    -0.66720557
H      1.46308304    -2.80185061     0.00705200
H      1.20053962    -0.78787121     2.07198549
      14
Molecule      17422 -1447.21818577   CC12OC3C(C13)C2=O
C     -0.09492036     1.54775658     0.06102027
C      0.06301652     0.06559778     0.09192776
O     -1.17702282    -0.70895184     0.16568336
C     -0.40889956    -1.74185214     0.78360326
C      0.89674822    -1.91873316     0.00432661
C      0.72381362    -0.88350756     1.17401075
C      0.90747935    -0.74956580    -0.92951364
O      1.51933963    -0.45284370    -1.91544441
H      0.88259406     2.02905136    -0.03399172
H     -0.69876778     1.83045587    -0.80672775
H     -0.59075834     1.91285044     0.96412233
H     -0.91691832    -2.55791436     1.28039176
H      1.48352519    -2.82607293    -0.00231955
H      1.34272754    -0.73512114     2.04612877
      14
Molecule      17423 -1457.14099301   OC12CC3C(C13)C2=O
O      0.07741273     1.44613316    -0.08227699
C     -0.03892898     0.08625472    -0.08037184
C      0.43831158    -0.77151689    -1.26868698
C     -0.53937808    -1.83946733    -0.75682631
C     -0.47484186    -1.86286633     0.77480192
C     -1.36226731    -0.85340394    -0.00602730
C      0.35024629    -0.69261685     1.17877775
O      0.83485716    -0.28863194     2.20506951
H      0.30240659     1.71026561     0.82224435
H      0.09428637    -0.35711287    -2.21987302
H      1.50780932    -1.00369515    -1.31939548
H     -0.88339404    -2.72154707    -1.28006225
H     -0.80671806    -2.70316038     1.36724592
H     -2.41542404    -0.66306564     0.12975039
      14
Molecule      17424 -1388.51404744   OC12CC3C1N3C2=N
O      0.11118376     1.43466960    -0.09510221
C      0.00405194     0.07530282    -0.04662660
C      0.50576039    -0.79654839    -1.22307423
C     -0.45213363    -1.86662128    -0.69377393
C     -1.29245568    -0.90328365     0.02107768
N     -0.42557884    -1.86550694     0.82346962
C      0.40284595    -0.72117319     1.16178962
N      1.00285691    -0.37843441     2.21062548
H      0.25950255     1.74636589     0.80792920
H      0.15766521    -0.40745596    -2.18292358
H      1.57874466    -1.00881030    -1.26103113
H     -0.72313695    -2.81209415    -1.14330038
H     -2.34741093    -0.78018358     0.21848670
H      0.98583232    -1.12503842     2.90873145
      13
Molecule      17425 -1334.65051715   OC12CC3C1N3C2=O
O      0.21883083     1.43078793    -0.28598489
C      0.07155863     0.08161241    -0.16001017
C      0.52732369    -0.86929531    -1.28687966
C     -0.45350378    -1.87982423    -0.68143013
C     -1.24827305    -0.85507043    -0.00446704
N     -0.39324816    -1.81591909     0.82672851
C      0.45307944    -0.66459729     1.10369848
O      0.99633282    -0.34461191     2.11737099
H      0.34122391     1.80338806     0.59747504
H      0.17465896    -0.52814728    -2.26313385
H      1.59278916    -1.11592654    -1.33028378
H     -0.76311240    -2.83578776    -1.08106942
H     -2.28892342    -0.68543638     0.22775004
      13
Molecule      17426 -1328.13006625   OC12CN3C(C13)C2=O
O      0.08185031     1.45778527    -0.04562873
C     -0.02895136     0.10095190    -0.07382769
C      0.41319648    -0.76128949    -1.25285686
N     -0.52102743    -1.85248200    -0.77181707
C     -0.42090221    -1.87660336     0.72474027
C     -1.31042600    -0.89220058    -0.00726181
C      0.40858932    -0.71240649     1.15084385
O      0.93961427    -0.34661567     2.16587814
H      0.33721479     1.70892639     0.85475116
H      0.04288099    -0.41354157    -2.21935352
H      1.47078030    -1.03831860    -1.32280087
H     -0.68239476    -2.79048590     1.23852567
H     -2.38630400    -0.78809081     0.01558365
      18
Molecule      17427 -1756.50505286   CC12CC3C(C13)C2O
C     -0.02417388     1.55952393     0.03000615
C      0.04992246     0.05694148     0.06690365
C     -1.23017252    -0.81896018     0.18104750
C     -0.33062275    -1.88422357     0.80520916
C      1.02116020    -1.83657932     0.07628287
C      0.70453174    -0.85784689     1.18758666
C      0.93818462    -0.72529007    -0.95754881
O      0.47775520    -0.96536069    -2.26528808
H      0.97385852     2.00893938     0.07973801
H     -0.49233451     1.89396319    -0.90325450
H     -0.61410319     1.95773222     0.86269323
H     -1.92447579    -0.40531091     0.91830044
H     -1.78319553    -1.04117200    -0.74187817
H     -0.62416506    -2.76458032     1.36231018
H      1.70795535    -2.67287875     0.11087464
H      1.22075840    -0.64716024     2.11210615
H      1.90390041    -0.22144525    -1.06640156
H     -0.26824375    -1.57084444    -2.21178635
      17
Molecule      17428 -1638.00302718   CC12CC3C(C1O)N23
C     -0.06064005     1.53642710     0.00180413
C     -0.02519633     0.03748324     0.01993009
C      0.44317876    -0.79546641    -1.19189891
C     -0.55118906    -1.82269295    -0.68223055
C     -0.54341079    -1.81118836     0.81334147
C      0.43990029    -0.75539890     1.27179045
O      1.79622426    -1.04278790     1.49606147
N     -1.36001842    -0.79546944     0.05412442
H      0.95980235     1.93625553     0.01882683
H     -0.56134718     1.91255822    -0.89585216
H     -0.59260540     1.92414893     0.87647684
H      0.09862459    -0.34966230    -2.12891435
H      1.50639360    -1.04824430    -1.28280370
H     -1.03611941    -2.61693173    -1.23846872
H     -1.02248952    -2.58671704     1.40025584
H      0.07741161    -0.25853019     2.17640261
H      2.09849236    -1.63286771     0.79833958
      17
Molecule      17429 -1629.52976682   CC12CN3C(C13)C2O
C     -0.00427521     1.57246915     0.02125007
C      0.04368267     0.06950867     0.05259897
C     -1.20475200    -0.81591475     0.19482984
N     -0.36719107    -1.90865824     0.79519931
C      0.93549852    -1.85537345     0.03736469
C      0.66794230    -0.89769585     1.13914929
C      0.88853644    -0.73498560    -0.99154067
O      0.41026529    -0.94051410    -2.29598888
H      1.00051186     2.00600060     0.06857606
H     -0.46944176     1.91643780    -0.90969951
H     -0.58542751     1.97674080     0.85701758
H     -1.89769671    -0.45830906     0.96119532
H     -1.77204636    -1.08265561    -0.70744608
H      1.52931776    -2.76016338     0.04279247
H      1.11110530    -0.77094643     2.11745314
H      1.87670678    -0.27676823    -1.09684129
H     -0.34445460    -1.53596502    -2.25538660
      16
Molecule      17430 -1567.95038010   CC12OC3C(C13)C2O
C     -0.03051900     1.54485857     0.05728936
C      0.13577679     0.05990320     0.07148494
O     -1.13226837    -0.68922876     0.04906779
C     -0.42212399    -1.74317323     0.71250720
C      0.94439030    -1.88478291     0.04052962
C      0.70244186    -0.89497589     1.18543420
C      0.96570453    -0.74199618    -0.97823158
O      0.39935752    -0.90781550    -2.24312951
H      0.94415589     2.03709090     0.12907600
H     -0.50255140     1.85481919    -0.88095555
H     -0.65678918     1.87984586     0.88864119
H     -0.98212454    -2.54475227     1.17436799
H      1.51990427    -2.80110643     0.05336065
H      1.18746866    -0.74261591     2.13834866
H      1.97030721    -0.32933716    -1.10082777
H     -0.53564188    -1.09310009    -2.07677784
      20
Molecule      17431 -1939.34499688   CC1C2C3CC1(C)C23
C     -0.00840818     1.59441468     0.03396897
C      0.09705964     0.07356834     0.03049463
C      1.13517982    -0.64932362    -0.82584706
C      2.42283121    -0.78205079     0.00569455
C      2.16366073    -0.14544163     1.36694484
C      0.71553843    -0.70723616     1.24230344
C     -0.10803486    -1.01142287     2.46604139
C      1.28398809    -1.75534158     0.18732595
H      0.96478612     2.07626889     0.16272203
H     -0.42653486     1.95217973    -0.91376215
H     -0.66906165     1.94548180     0.83541125
H     -0.88913863    -0.36217089    -0.17446043
H      1.16405191    -0.73866717    -1.90511259
H      3.37478646    -0.96622360    -0.47604879
H      2.71358488    -0.67005150     2.15472456
H      2.29263844     0.93507252     1.49654635
H     -0.36274926    -0.09013354     3.00434283
H     -1.04680094    -1.51169257     2.20290034
H      0.43431409    -1.66055573     3.16238135
H      1.22304819    -2.83067770     0.10089129
      19
Molecule      17432 -1822.41990250   CC1C2C3CC1(C)N23
C     -0.02622793     1.61916024     0.01891789
C      0.10325958     0.10162536     0.03463046
C      1.16714172    -0.62291151    -0.77048977
C      2.40381452    -0.75291469     0.05970636
C      2.15726311    -0.11893834     1.41337482
C      0.72191695    -0.66548848     1.23758193
C     -0.11076152    -1.10110798     2.40819043
N      1.28044366    -1.73871878     0.22959656
H      0.93295527     2.11703364     0.18647009
H     -0.40974115     1.96296843    -0.94790159
H     -0.72564028     1.96320675     0.78924156
H     -0.86691721    -0.36019697    -0.18589671
H      1.17153660    -0.83083280    -1.83537259
H      3.35066450    -1.05943260    -0.37103638
H      2.68222752    -0.66991312     2.19920063
H      2.30986132     0.95555593     1.55657339
H     -0.42215384    -0.23403031     3.00292950
H     -1.01139574    -1.62618584     2.07409962
H      0.45231311    -1.77535463     3.06141900
      18
Molecule      17433 -1753.01610021   CC1C2C3CC1(O)C23
C     -0.00795539     1.61265570     0.00349849
C      0.09448689     0.09239125    -0.00683116
C      0.80715753    -0.65477030    -1.13629335
C      2.29546754    -0.77927660    -0.76082167
C      2.49590452    -0.11630593     0.60133809
C      1.08223807    -0.67405932     0.93760315
O      0.72271350    -1.02446177     2.23087392
C      1.27623794    -1.74511437    -0.20671573
H      0.95165407     2.09248463    -0.20839238
H     -0.71979296     1.95753017    -0.75460401
H     -0.36575829     1.98039211     0.97312659
H     -0.89537208    -0.35533865     0.14003430
H      0.48523346    -0.76459811    -2.16429366
H      3.04425686    -0.97697448    -1.51664222
H      3.25327002    -0.64659225     1.18540286
H      2.66720949     0.96450201     0.66300371
H      0.71886646    -0.22722144     2.77249571
H      1.18949704    -2.82071597    -0.23387832
      19
Molecule      17434 -1813.11142704   CC1C2C3N2CC13C
C      0.02440162     1.59833574     0.01850351
C      0.08664174     0.07582740     0.04802838
C      1.08425684    -0.70442842    -0.80788228
C      1.21902347    -1.77005913     0.20843730
N      2.38638293    -0.88611683    -0.06524500
C      2.16699887    -0.22324571     1.26107713
C      0.70328617    -0.70182047     1.26215215
C     -0.08497332    -0.93301728     2.52374212
H      1.00879021     2.05959062     0.13317622
H     -0.38814300     1.94512533    -0.93535955
H     -0.62470132     1.98211178     0.81395016
H     -0.91171571    -0.33825419    -0.13945990
H      1.14609729    -0.77605764    -1.88642548
H      1.23995631    -2.85113814     0.15931223
H      2.77738333    -0.74524301     2.00418267
H      2.38305620     0.85038852     1.30253708
H     -0.29143955     0.01517598     3.03457228
H     -1.04771261    -1.41150270     2.31328486
H      0.46141377    -1.57353931     3.22496202
      17
Molecule      17435 -1626.26734509   CC1C2C3N2CC13O
C      0.02960030     1.61208890    -0.00961310
C      0.09874248     0.09035141     0.02654022
C      0.75895190    -0.71367229    -1.09377233
C      1.22881443    -1.76498202    -0.16531573
N      2.23728413    -0.88712866    -0.81918907
C      2.48203505    -0.19607955     0.49107632
C      1.09478765    -0.67035565     0.96404162
O      0.79018263    -0.94199704     2.28724033
H      0.99292765     2.06769501    -0.25266261
H     -0.68933358     1.94464233    -0.76607789
H     -0.30483820     2.01911142     0.95266520
H     -0.89748465    -0.33151283     0.20426552
H      0.46179215    -0.79737080    -2.13146558
H      1.23474454    -2.84613986    -0.18685244
H      3.28997030    -0.72028571     1.00760148
H      2.70675131     0.87492189     0.43485729
H      0.45167414    -0.14014072     2.70011842
      18
Molecule      17436 -1749.73171565   CC1C2C3OC1(C)C23
C      0.03213069     1.57272729     0.02623374
C      0.06270887     0.05352697    -0.04192623
C      0.80021012    -0.66128650    -1.17711900
C      2.24938485    -0.79057136    -0.67613911
O      2.34289056    -0.13323044     0.58535757
C      1.04032724    -0.72927344     0.89848609
C      0.80771010    -0.94451395     2.36082774
C      1.23830771    -1.79420507    -0.25368305
H      1.04865923     1.97292065     0.01679045
H     -0.51359118     1.99086082    -0.82666578
H     -0.46703561     1.92053469     0.93786764
H     -0.94020368    -0.37591871     0.06207965
H      0.53697570    -0.71996230    -2.22601135
H      3.12670501    -0.85228999    -1.30604928
H      0.81714408     0.01466792     2.88985889
H     -0.16297847    -1.42096026     2.52924868
H      1.58915121    -1.57805856     2.78989549
H      1.16695922    -2.87116795    -0.31411015
      19
Molecule      17437 -1814.71471373   CC1N2C3CC1(C)C23
C     -0.05563177     1.57542334     0.00936189
C      0.09358064     0.06505032     0.06327717
N      1.11488924    -0.55891303    -0.84672643
C      2.38070712    -0.62735168    -0.02703248
C      2.14161720    -0.04791430     1.36421928
C      0.72431179    -0.68301112     1.26714940
C     -0.06073731    -1.04990409     2.49839263
C      1.31860054    -1.64246827     0.15112822
H      0.88555529     2.09599062     0.20220544
H     -0.40333954     1.87776435    -0.98381157
H     -0.79431678     1.91821844     0.74261412
H     -0.86327500    -0.40717623    -0.19129918
H      3.30272491    -0.69231220    -0.58939088
H      2.75300848    -0.57406797     2.10326494
H      2.22228707     1.03126482     1.52908574
H     -0.32926226    -0.15411985     3.07110641
H     -0.98981595    -1.56964592     2.23881784
H      0.51525183    -1.70402277     3.16196048
H      1.24609826    -2.70006691    -0.06775886
      17
Molecule      17438 -1629.32645375   CC1N2C3CC1(O)C23
C     -0.05432508     1.61806109    -0.08883888
C      0.07073382     0.11166494     0.04227423
N      1.10454480    -0.58336177    -0.80533329
C      2.35158167    -0.63517699     0.04671043
C      2.09489181     0.03257582     1.39649178
C      0.66971674    -0.56932053     1.28275778
O     -0.14871344    -0.76057484     2.37722019
C      1.27139422    -1.62678363     0.23924631
H      0.89816303     2.13142279     0.06518715
H     -0.41140818     1.87656160    -1.09068472
H     -0.77634008     2.00383166     0.63862333
H     -0.88594516    -0.36665365    -0.19459410
H      3.28794826    -0.73621085    -0.48523580
H      2.67169559    -0.47176646     2.17954285
H      2.19876707     1.11623193     1.50495413
H      0.38261324    -1.07508371     3.11614137
H      1.18220157    -2.69140456     0.06647883
      16
Molecule      17439 -1570.81182328   OC1C2C3CC1(O)C23
O     -0.10991242     1.48280882    -0.03309106
C     -0.04254425     0.07632162    -0.06425644
C     -1.35981276    -0.67174159    -0.11597566
C     -1.75941210    -0.79934233    -1.58938610
C     -0.69487652    -0.07474167    -2.41638688
C      0.31694037    -0.63931885    -1.38937782
O      1.66497334    -0.78423476    -1.66281056
C     -0.75984706    -1.75473056    -0.99059106
H      0.79104280     1.82168968    -0.00669819
H      0.59110351    -0.31948989     0.74201256
H     -2.07911381    -0.79186071     0.68265975
H     -2.78325538    -1.00747593    -1.86939643
H     -0.57135516    -0.54871192    -3.39664962
H     -0.74488277     1.01346171    -2.51543369
H      1.76318337    -1.13979763    -2.55236903
H     -0.73528996    -2.82776002    -0.87563266
      15
Molecule      17440 -1443.07662328   OC1C2C3N2CC13O
O      0.08794528     1.45461265     0.04622434
C      0.05732670     0.05720840    -0.05890703
C     -1.25280928    -0.71934201    -0.05321359
C     -0.70843371    -1.75574556    -0.96140846
N     -1.76990028    -0.84923760    -1.46819246
C     -0.76398274    -0.13200806    -2.32514560
C      0.35447731    -0.64904566    -1.41143545
O      1.67511884    -0.77374815    -1.77668480
H     -0.65418402     1.81760551    -0.44709846
H      0.73934093    -0.33002317     0.70315306
H     -1.98721804    -0.81302336     0.73583795
H     -0.75960139    -2.83584932    -0.95403777
H     -0.76672137    -0.60212328    -3.31362816
H     -0.89952462     0.95157640    -2.43758361
H      1.72240248    -1.13826392    -2.66713988
      18
Molecule      17441 -1734.87291893   CC12CC1C1C(O)C21
C      0.04147011     1.55436086     0.04822767
C     -0.01755682     0.05528535     0.04100187
C     -0.93600301    -0.75812338     0.91427895
C      0.56244043    -0.94162009     1.02667483
C      1.22009099    -1.74016083    -0.12629109
C      0.32319326    -2.20378469    -1.23898639
O     -0.95254925    -2.77860537    -1.14053275
C      0.60621251    -0.74296830    -1.14405975
H      1.04279789     1.91899429    -0.21168717
H     -0.66406412     1.98517563    -0.67386735
H     -0.21256041     1.95078216     1.03667770
H     -1.35410771    -0.18682203     1.74007859
H     -1.58291432    -1.52357159     0.51300681
H      1.09692706    -0.73410055     1.94539148
H      2.24812002    -2.07818580    -0.06369201
H      0.91802891    -2.64977842    -2.04180167
H     -0.84872650    -3.64125856    -0.72387279
H      1.10438088    -0.22011673    -1.95283734
      17
Molecule      17442 -1610.29848413   CC12CN1C1C(O)C21
C      0.09576782     1.49212801     0.05944207
C     -0.12100170     0.01084658    -0.02368422
C     -0.99626387    -0.76308112     0.88197425
N      0.48390875    -0.93114123     0.98064901
C      1.01378435    -1.75285199    -0.16652338
C      0.10566417    -2.23533234    -1.26461650
O     -1.19142048    -2.76098728    -1.17965698
C      0.44138376    -0.78533454    -1.22310084
H      1.12299496     1.75555864    -0.21686440
H     -0.58351173     2.02281389    -0.61851387
H     -0.08455790     1.85003086     1.07686355
H     -1.37629192    -0.22729605     1.74846694
H     -1.61789189    -1.56455858     0.51376874
H      2.01684289    -2.14481605    -0.04133309
H      0.70831901    -2.73082256    -2.03180201
H     -1.12133252    -3.64762282    -0.80782219
H      0.93838891    -0.28516241    -2.04550051
      17
Molecule      17443 -1616.32571258   CC12NC1C1C(O)C21
C     -0.06694006     1.48628015     0.06333692
C      0.09295329     0.00119488     0.01513379
N     -0.84858963    -0.92073803     0.72085862
C      0.62755988    -0.97754057     0.98075739
C      1.31248291    -1.79119888    -0.14218585
C      0.38292144    -2.24094015    -1.24374127
O     -0.86301626    -2.82691911    -1.12403785
C      0.73822342    -0.77457203    -1.17021061
H      0.86399591     1.98763713    -0.22206839
H     -0.85157781     1.82198842    -0.62515294
H     -0.33346238     1.82143172     1.07185707
H     -1.26923270    -0.39566690     1.48693352
H      1.00635998    -0.84279157     1.98601410
H      2.33258073    -2.14396049    -0.04807143
H      0.93943565    -2.72997031    -2.04231534
H     -1.29588004    -2.33337117    -0.40432657
H      1.26362711    -0.25391287    -1.96293113
      16
Molecule      17444 -1555.13036165   CC12OC1C1C(O)C21
C     -0.12221658     1.46524907     0.07256074
C      0.12373554    -0.00375660     0.01386484
O     -0.80268256    -0.88626339     0.70136424
C      0.61841947    -0.98826670     0.97132464
C      1.30805207    -1.81626620    -0.14338973
C      0.37419860    -2.23314151    -1.25246633
O     -0.89181834    -2.78150613    -1.14220110
C      0.77134764    -0.77952418    -1.17444120
H      0.78735592     2.01696275    -0.18598903
H     -0.90471269     1.75531900    -0.63781236
H     -0.43945852     1.75869405     1.07649840
H      0.92458817    -0.90226747     2.00722879
H      2.31667318    -2.19700671    -0.03863582
H      0.91535735    -2.74148530    -2.04856697
H     -1.32318959    -2.29139372    -0.42847820
H      1.31855791    -0.27111342    -1.95971114
      19
Molecule      17445 -1800.23869779   CC1C2C1C1(C)CN21
C     -0.00493223     1.46798429    -0.02083841
C      0.00522820    -0.04820654    -0.00674271
C      1.36072981    -0.68632966    -0.14790543
C      0.65388550    -0.69812613     1.18878644
C      0.71359322    -2.24150883     1.10515915
C      1.19819917    -3.05920062     2.26523259
C      0.11245034    -2.80805576    -0.12130429
N      1.46162284    -2.19802451    -0.20540165
H      0.90285442     1.87631364     0.43596954
H     -0.06418512     1.85018729    -1.04533516
H     -0.86221910     1.86071755     0.53621133
H     -0.87786347    -0.48682613    -0.46043858
H      2.22859311    -0.13147277    -0.48313426
H      0.88594852    -0.15342657     2.09559898
H      0.42030128    -3.14546804     3.03349714
H      1.47433523    -4.06636511     1.94070840
H      2.07823346    -2.59777171     2.72724290
H      0.16175136    -3.88859733    -0.22795569
H     -0.73755138    -2.36386199    -0.62554509
      20
Molecule      17446 -1940.90749546   CC1C2C3CC3(C)C12
C     -0.06735573     1.53272870    -0.04348188
C      0.10318049     0.03101193     0.04923178
C      1.39133599    -0.70824871    -0.20459635
C      2.59269231    -0.00521529     0.37860521
C      3.18439302    -0.83671472     1.48923545
C      1.94454702    -0.02428029     1.77799414
C      1.91424350     1.02975158     2.85267849
C      0.73545331    -0.72655318     1.19467392
H      0.81665878     2.06804279     0.30958051
H     -0.24427123     1.83488606    -1.08206873
H     -0.92506543     1.87006623     0.54944866
H     -0.75133107    -0.51503518    -0.35106343
H      1.44496786    -1.53358307    -0.90707236
H      3.14764538     0.80443124    -0.08341010
H      3.13799430    -1.92178052     1.43718125
H      4.10148974    -0.45114319     1.92716734
H      2.88017945     1.53926424     2.93573814
H      1.14867301     1.78798323     2.66070738
H      1.69630667     0.58382737     3.83098898
H      0.22246075    -1.56073985     1.66381557
      19
Molecule      17447 -1814.14242510   CC1C2C3CC3(C)N12
C      0.79056715     2.23369270    -1.96159003
C      0.42046739     0.79963075    -1.65881303
C      1.18627200    -0.39397571    -2.08470084
C      2.67634252    -0.20971553    -2.00272940
C      3.18694697    -1.07131934    -0.86601017
C      2.47368924     0.20943651    -0.54615730
C      3.05278488     1.28363868     0.32669839
N      1.01036387    -0.04882500    -0.59275662
H      1.86597149     2.37782903    -2.07404214
H      0.31292191     2.53918829    -2.89909093
H      0.42995592     2.90552644    -1.17501933
H     -0.65684724     0.63546376    -1.66509257
H      0.69692330    -1.26814972    -2.50627221
H      3.32586185     0.18044262    -2.77874520
H      2.71187268    -2.02498002    -0.65084027
H      4.26249448    -1.05353482    -0.71433108
H      4.13548456     1.35501521     0.18431297
H      2.61782302     2.26637367     0.12630437
H      2.86951613     1.04686197     1.38105581
      18
Molecule      17448 -1753.72204836   CC1C2C3CC3(O)C12
C     -0.02047815     1.55314171    -0.00530530
C      0.11554802     0.04954163     0.11300909
C      1.37001842    -0.73566842    -0.17565167
C      2.61634033    -0.02300207     0.28971473
C      3.27932963    -0.79386990     1.41413862
C      2.04994231     0.02989721     1.70708680
O      2.09277463     1.13367265     2.54812714
C      0.78905942    -0.67118197     1.25729367
H      0.85793739     2.07398220     0.37956794
H     -0.16514126     1.84826063    -1.05087255
H     -0.88757841     1.90630442     0.56344609
H     -0.77153889    -0.48824758    -0.22161281
H      1.36370923    -1.60559573    -0.82348672
H      3.13938724     0.76687282    -0.23633475
H      3.24992339    -1.88051736     1.42970892
H      4.20353745    -0.35584278     1.78043028
H      2.19511758     0.82118033     3.45337977
H      0.29382197    -1.47070890     1.79891178
      19
Molecule      17449 -1817.63514280   CC1C2C3NC3(C)C12
C     -0.06289204     1.53812408    -0.05615300
C      0.09280161     0.03433846     0.03751668
C      1.37735823    -0.71877818    -0.20443692
C      2.57643781    -0.01640074     0.39476521
N      3.16226387    -0.77492657     1.50522071
C      1.93269804    -0.01480701     1.76206767
C      1.94370668     0.99929622     2.86912465
C      0.71389206    -0.72148176     1.19034045
H      0.81581539     2.06702143     0.31867791
H     -0.21540075     1.84289007    -1.09754497
H     -0.93179477     1.87760200     0.51858320
H     -0.76596391    -0.50180910    -0.36794185
H      1.43266404    -1.54610560    -0.90447592
H      3.19179454     0.74489988    -0.07137099
H      2.98255522    -1.77265167     1.40744641
H      2.92171919     1.48281624     2.93352747
H      1.17777410     1.76616958     2.71865232
H      1.74681046     0.51825824     3.83469115
H      0.19547625    -1.54618485     1.66993773
      18
Molecule      17450 -1753.04120059   CC1C2C3OC3(C)C12
C     -0.07342193     1.53789071    -0.07865465
C      0.08818816     0.03429594     0.02397179
C      1.37405374    -0.72356597    -0.20200106
C      2.55412358    -0.00586029     0.41308391
O      3.07060536    -0.80111446     1.49344509
C      1.90958878     0.01292742     1.74616200
C      1.98058040     0.97948025     2.88537788
C      0.69608495    -0.71296720     1.18874150
H      0.79271973     2.07466222     0.31414309
H     -0.20541645     1.83905219    -1.12377844
H     -0.95708898     1.87220590     0.47620763
H     -0.76525481    -0.50549699    -0.38627462
H      1.44214309    -1.56273231    -0.88379984
H      3.23769857     0.70605169    -0.03551435
H      2.95080379     1.48262642     2.90108202
H      1.19008607     1.73258995     2.81134938
H      1.85568586     0.45765817     3.84103845
H      0.19050663    -1.54179595     1.67065491
      19
Molecule      17451 -1800.80094628   CC1C2N1C1CC21C
C     -0.02149642     1.48285457     0.00226421
C     -0.02248887    -0.02658781    -0.05391289
C      0.71990471    -0.70615390    -1.13950421
N      1.29059381    -0.63284036     0.25451749
C      1.19524021    -2.14550317     0.30398609
C     -0.13430285    -2.78902469     0.00007702
C      0.71169525    -2.25306630    -1.12507800
C      1.20839228    -3.06461173    -2.28483945
H      0.91015773     1.88550754    -0.40437676
H     -0.85916737     1.89131998    -0.57307274
H     -0.11468879     1.82892809     1.03655634
H     -0.91748826    -0.48277131     0.35628339
H      1.18954315    -0.15143245    -1.94834142
H      1.98935306    -2.66471058     0.82690561
H     -0.09350700    -3.87169131     0.08660607
H     -1.09727670    -2.37999368     0.28435687
H      0.47779824    -3.08199369    -3.10318452
H      2.14418493    -2.65667556    -2.68443329
H      1.39556999    -4.10109916    -1.98692401
      17
Molecule      17452 -1611.93440131   CC1C2N1C1CC21O
C     -0.05802424     1.44148235    -0.08303052
C     -0.01591588    -0.06829483    -0.08424668
C      0.78276951    -0.77189664    -1.11315816
N      1.30214041    -0.62728521     0.29472142
C      1.25264390    -2.13966040     0.41290334
C     -0.06058284    -2.83832548     0.10838975
C      0.80258020    -2.31604980    -1.00654231
O      1.35572545    -3.10635558    -1.99386810
H      0.87802291     1.85529474    -0.46742845
H     -0.88271755     1.80518653    -0.70508741
H     -0.20214658     1.82048782     0.93367791
H     -0.91254542    -0.53674599     0.30841053
H      1.28069388    -0.26077345    -1.93263685
H      2.03914723    -2.61382690     0.98526047
H      0.03635599    -3.91400083     0.22737810
H     -1.04431206    -2.45889251     0.36296834
H      0.64944545    -3.39100998    -2.58502595
      19
Molecule      17453 -1810.73379366   CN1C2C3CC3(C)C12
C     -0.16232468     1.46684391    -0.10752331
N      0.10549312     0.04450389     0.03852767
C      1.42676382    -0.51098878    -0.16375400
C      2.55931208     0.33268562     0.39210511
C      3.19651301    -0.40376265     1.54394379
C      1.89201271     0.31946811     1.77987777
C      1.75002851     1.40875235     2.80938266
C      0.76257497    -0.52447031     1.20102558
H      0.66029278     2.12296234     0.20603119
H     -0.37950831     1.67223079    -1.16096710
H     -1.05298356     1.72255004     0.47556766
H      1.53878262    -1.33098680    -0.86579770
H      3.05180946     1.16324462    -0.10083278
H      3.23436727    -1.49044369     1.53578223
H      4.07595022     0.06488102     1.97918751
H      2.66844448     2.00020788     2.88750935
H      0.92894370     2.09278681     2.57447363
H      1.55055320     0.98413612     3.80064383
H      0.27130368    -1.35175979     1.70450904
      17
Molecule      17454 -1623.03567133   CN1C2C3CC3(O)C12
C     -0.15595035     1.48199658    -0.05239143
N      0.10586858     0.05065036     0.04323478
C      1.42658119    -0.50657022    -0.15424262
C      2.55416353     0.33712735     0.41066428
C      3.20668875    -0.39665755     1.56559876
C      1.88084610     0.29111632     1.77941109
O      1.73391114     1.36402084     2.64485674
C      0.74461529    -0.54098459     1.20318170
H      0.62633550     2.12120747     0.37473016
H     -0.28544716     1.74057849    -1.10837899
H     -1.09432666     1.69841483     0.46728895
H      1.54237691    -1.32815070    -0.85317431
H      3.02841428     1.18892482    -0.06082560
H      3.28410404    -1.48091202     1.55483939
H      4.05471282     0.11522370     2.01287294
H      1.82911369     1.04247918     3.54767104
H      0.25114372    -1.37487745     1.69238274
      18
Molecule      17455 -1686.21395218   CN1C2C3NC3(C)C12
C     -0.16212501     1.47678109    -0.12504853
N      0.09509582     0.05114212     0.02395316
C      1.41351670    -0.51979691    -0.16439208
C      2.54815651     0.31631054     0.41232332
N      3.16981608    -0.35251855     1.56192801
C      1.88095273     0.32307505     1.76577192
C      1.78780801     1.37912609     2.82841879
C      0.73824797    -0.51895181     1.19405431
H      0.65026434     2.12961560     0.21949031
H     -0.34469268     1.68606121    -1.18391041
H     -1.07109862     1.72997224     0.42975406
H      1.52517412    -1.34278469    -0.86345296
H      3.10959130     1.10385586    -0.07653835
H      3.06658862    -1.36438942     1.50190479
H      2.72444999     1.93900201     2.88976398
H      0.96950454     2.07805938     2.63121812
H      1.60744352     0.92392520     3.80923859
H      0.23783804    -1.33786422     1.70261353
      17
Molecule      17456 -1620.78353984   CN1C2C3OC3(C)C12
C     -0.16914696     1.48080830    -0.14719430
N      0.09108802     0.05595475     0.01139348
C      1.40677684    -0.52701947    -0.16156798
C      2.52436149     0.32207422     0.42988993
O      3.07872948    -0.38963049     1.55027530
C      1.85538329     0.34527213     1.74944374
C      1.82569541     1.36259577     2.84475530
C      0.71642430    -0.51300068     1.19066552
H      0.62671119     2.14284102     0.21814257
H     -0.32488856     1.68726924    -1.21079198
H     -1.09507499     1.72727720     0.38202237
H      1.52737392    -1.36009068    -0.84443320
H      3.15719080     1.06701413    -0.03821218
H      2.75613392     1.93614344     2.85774477
H      0.98492119     2.05155847     2.71899332
H      1.71528320     0.87545378     3.81999479
H      0.22248313    -1.33345991     1.69948913
      16
Molecule      17457 -1566.69912622   OC1C2C3CC3(O)C12
O     -0.03219306     1.39748777     0.04901946
C     -0.09204428     0.00354753     0.06959277
C     -0.46142745    -0.80940702     1.28589015
C     -1.52618375    -0.11196564     2.08691898
C     -2.85855438    -0.84972196     2.03147340
C     -2.42038665    -0.06721077     0.83453692
O     -3.10692473     1.00070111     0.25878732
C     -1.37497662    -0.77025123     0.01880203
H     -0.93552528     1.73334219     0.01497751
H      0.71736232    -0.42773073    -0.51609218
H      0.13255630    -1.65471421     1.61685409
H     -1.35474738     0.68090078     2.80540933
H     -2.90377974    -1.93631865     2.01788926
H     -3.64664421    -0.38495274     2.62184327
H     -3.83704803     1.25710082     0.83072209
H     -1.56943044    -1.55551376    -0.70362619
      20
Molecule      17458 -1956.54503143   CC12CC1C1CC1C2
C     -0.11505140     1.50121046     0.02039560
C      0.01201128    -0.00485631    -0.00644600
C     -0.79613328    -0.82498101     0.97003884
C      0.71173101    -0.79236999     1.08883447
C      1.54742752    -1.88723137     0.45408058
C      0.87177719    -3.02097988    -0.27893126
C      1.34876522    -1.81482479    -1.04842524
C      0.38654304    -0.66064908    -1.34865513
H      0.79730680     1.98655739    -0.34684152
H     -0.94697907     1.84425575    -0.60705023
H     -0.30140873     1.86425843     1.03646901
H     -1.35750184    -0.27492563     1.71971886
H     -1.29475987    -1.72948054     0.64071273
H      1.13757111    -0.28652073     1.94902799
H      2.52510283    -2.06956641     0.88554003
H      1.44255570    -3.93579011    -0.40351282
H     -0.19045411    -3.19229719    -0.14682169
H      2.18136018    -1.95760285    -1.72913817
H     -0.49655172    -0.98155209    -1.91475797
H      0.90273629     0.07967755    -1.97043863
      18
Molecule      17459 -1766.94743793   CC12CC1C1CC1O2
C     -0.04917974     1.49321690    -0.03612018
C      0.02525390    -0.00614448     0.03956973
C     -0.83334571    -0.81466539     0.97998011
C      0.68008790    -0.82181900     1.13032208
C      1.50933207    -1.87452549     0.42878406
C      0.83046265    -2.93547293    -0.41835702
C      1.27672652    -1.63950601    -1.04278559
O      0.34207638    -0.60169353    -1.20808822
H      0.90148006     1.91455299    -0.37881319
H     -0.83111699     1.80654841    -0.73605007
H     -0.28513089     1.91621352     0.94445869
H     -1.39117979    -0.26514597     1.73200458
H     -1.34465980    -1.69349556     0.60654694
H      1.11390007    -0.35127995     2.00498906
H      2.49516493    -2.07766146     0.82896973
H      1.41921550    -3.81619269    -0.65475314
H     -0.22839958    -3.12927328    -0.29832038
H      2.05563036    -1.63026912    -1.79814962
      19
Molecule      17460 -1829.58229558   CC12CC1C1CN1C2
C     -0.06882278     1.50825641     0.03329979
C      0.00958603    -0.00070838    -0.00310337
C     -0.82954832    -0.81506663     0.94954717
C      0.67683359    -0.82356156     1.08558607
C      1.49448196    -1.89498233     0.40344589
C      0.83481747    -2.95285912    -0.40440476
N      1.37781863    -1.75959301    -1.06706532
C      0.41396519    -0.66496667    -1.33081303
H      0.86615121     1.96490740    -0.31166926
H     -0.87656659     1.88203809    -0.60741791
H     -0.26492274     1.86800856     1.04840758
H     -1.38001339    -0.26373134     1.70649576
H     -1.34861918    -1.70069264     0.60190648
H      1.11592129    -0.34798086     1.95567988
H      2.49387404    -2.06478905     0.79562806
H      1.36686091    -3.87328837    -0.63376841
H     -0.24187236    -3.07713375    -0.33170463
H     -0.44363229    -1.04023591    -1.90193141
H      0.92191699     0.07436255    -1.95998367
      18
Molecule      17461 -1773.99060421   CC12CC1C1OC1C2
C     -0.15399777     1.49560263     0.01783200
C      0.02434648    -0.00501366    -0.01000111
C     -0.75202836    -0.85257857     0.96586802
C      0.75250208    -0.75757253     1.09747147
C      1.54822197    -1.86295351     0.44326904
O      0.75482244    -2.85225650    -0.23298822
C      1.35167129    -1.80863048    -1.01483987
C      0.42872076    -0.64534618    -1.35081110
H      0.74218745     2.01422333    -0.34325352
H     -0.99447281     1.80818017    -0.61361487
H     -0.35868223     1.84908842     1.03352101
H     -1.34614019    -0.32459169     1.70507477
H     -1.15746368    -1.80213898     0.63936719
H      1.19132758    -0.24325703     1.94491763
H      2.45260216    -2.23878514     0.91348495
H      2.09012519    -2.14566288    -1.73939731
H     -0.43253297    -0.96721495    -1.94686426
H      0.98530104     0.08300434    -1.95323681
      19
Molecule      17462 -1828.81673403   CC12CC1N1CC1C2
C     -0.06599548     1.50951321     0.00528790
C      0.00300630     0.00017455    -0.00054457
C     -0.83226123    -0.79555143     0.97600235
C      0.67745312    -0.80917790     1.08608138
N      1.50573237    -1.87243213     0.52027214
C      0.81621299    -2.99201123    -0.13518194
C      1.30301628    -1.84705468    -0.94574029
C      0.35991850    -0.70184054    -1.32210248
H      0.86072808     1.95296907    -0.37754892
H     -0.89155759     1.87438852    -0.61753902
H     -0.22696768     1.89234908     1.01812935
H     -1.35888938    -0.23389985     1.74211970
H     -1.37538821    -1.67018994     0.63814123
H      1.12898552    -0.33179909     1.94930159
H      1.37564341    -3.92414127    -0.13124814
H     -0.25186090    -3.12167431     0.00560454
H      2.19588937    -1.97681633    -1.55278700
H     -0.52476847    -1.04507596    -1.87047244
H      0.88520972     0.00133592    -1.97666101
      18
Molecule      17463 -1776.48934692   CC12CC3CC3C1O2
C     -0.00901874     1.53425784     0.01356374
C     -0.05548632     0.03448781     0.12702214
C     -1.32440109    -0.72923800    -0.26159751
C     -1.28802213    -2.05329450     0.50766660
C     -0.17649661    -3.03948407     0.26261203
C     -0.06017033    -2.05792357     1.40463793
C      0.68724864    -0.77782216     1.11074305
O      1.15326685    -0.65648815    -0.24449347
H      0.95815714     1.91289468     0.35360992
H     -0.14896681     1.85068361    -1.02628025
H     -0.79973984     1.99719789     0.61343946
H     -2.20064734    -0.14644345     0.04507374
H     -1.38841656    -0.86248033    -1.34751495
H     -2.23181437    -2.44594708     0.86972088
H     -0.37526267    -4.07476535     0.51867226
H      0.47868088    -2.89022860    -0.58652383
H     -0.09004750    -2.40662687     2.42995174
H      1.34213909    -0.34520136     1.86317565
      18
Molecule      17464 -1714.49015636   CC12CC3NC3C1N2
C     -0.02418556     1.52089214     0.00139568
C     -0.02226294     0.01437271     0.08734351
C     -1.31886291    -0.73585141    -0.26163004
C     -1.31038315    -2.01995856     0.56177737
N     -0.19457326    -2.93957726     0.25833855
C     -0.09858189    -2.02958763     1.42301797
C      0.70557242    -0.77469696     1.13241437
N      1.25761720    -0.64230486    -0.22225179
H      0.95028223     1.91658391     0.29776624
H     -0.22051355     1.85500267    -1.02432710
H     -0.79404183     1.95602459     0.64885477
H     -2.18197899    -0.12665677     0.03103731
H     -1.40852524    -0.93092777    -1.33646869
H     -2.25368309    -2.44895326     0.88525693
H     -0.42633326    -3.87898802     0.57062489
H     -0.09038467    -2.45116727     2.42167763
H      1.28119876    -0.32653004     1.93671585
H      1.10237465    -1.52679223    -0.70694472
      17
Molecule      17465 -1648.42721448   CC12CC3NC3C1O2
C      0.11434420     1.49129123    -0.14353802
C     -0.06853864     0.01689292     0.09816471
C     -1.39311950    -0.66478145    -0.27445187
C     -1.52246212    -1.87012094     0.65719803
N     -0.50096562    -2.91666336     0.47383732
C     -0.33426035    -1.92170221     1.55451113
C      0.56525134    -0.75981684     1.18507121
O      1.08140223    -0.80497976    -0.14700332
H      1.09685733     1.81533810     0.20874157
H      0.04690030     1.72035659    -1.21310651
H     -0.65615967     2.07380738     0.37275716
H     -2.22453921     0.02743248    -0.10007824
H     -1.40866210    -0.95181238    -1.33054459
H     -2.51054581    -2.16414336     0.99801258
H     -0.84458972    -3.78376444     0.88199803
H     -0.39177562    -2.23594524     2.59084938
H      1.22010911    -0.31964540     1.93336772
      17
Molecule      17466 -1652.39746689   CC12CC3OC3C1N2
C      0.08601843     1.49820402    -0.14200925
C     -0.04359127     0.00896405     0.06139199
C     -1.39130305    -0.65735610    -0.26210240
C     -1.49925676    -1.86882676     0.65317551
O     -0.47615132    -2.86146511     0.47326862
C     -0.32525782    -1.90817656     1.53927716
C      0.59115642    -0.75024006     1.18771585
N      1.17986757    -0.77600889    -0.15913607
H      1.08536377     1.83211038     0.14715925
H     -0.06197637     1.76334907    -1.19542539
H     -0.65511685     2.04685460     0.44992031
H     -2.21132276     0.03430179    -0.03496396
H     -1.48201944    -0.92855289    -1.32033551
H     -2.47427178    -2.26736978     0.92366013
H     -0.33222486    -2.32394027     2.54203635
H      1.18601797    -0.29310831     1.97202118
H      0.95854359    -1.67809280    -0.57909671
      16
Molecule      17467 -1586.44496668   CC12CC3OC3C1O2
C     -0.00387100     1.52797990     0.00567330
C     -0.04743816     0.02831742     0.12473835
C     -1.32191517    -0.73697062    -0.26025929
C     -1.29264867    -2.02769937     0.55321035
O     -0.20566429    -2.90823290     0.26694067
C     -0.08493222    -2.04683111     1.39897846
C      0.69488140    -0.77339751     1.12146083
O      1.15845353    -0.66372063    -0.22590344
H      0.96051296     1.90815106     0.35155307
H     -0.13522814     1.83708389    -1.03733526
H     -0.80011403     1.99324806     0.59618876
H     -2.20676860    -0.15097988     0.01371199
H     -1.36693466    -0.92930736    -1.33692324
H     -2.22407869    -2.51783396     0.82839409
H     -0.02375616    -2.53024512     2.36979286
H      1.33525420    -0.34372185     1.88749492
      18
Molecule      17468 -1707.26124728   CC12CN3CC3C1N2
C     -0.04731076     1.54933769     0.07976254
C     -0.01066193     0.04104628     0.08401481
C     -1.29421772    -0.73164173    -0.25052449
N     -1.36520511    -1.95427811     0.58473672
C     -0.39231527    -3.01063740     0.28930640
C     -0.10629655    -2.02363909     1.36221477
C      0.73687484    -0.80351844     1.06803154
N      1.27306796    -0.57776709    -0.28141274
H      0.92692296     1.95048132     0.36867967
H     -0.28222944     1.93370379    -0.91972659
H     -0.80635385     1.92876400     0.77239651
H     -2.16451242    -0.11338188    -0.00451135
H     -1.36924747    -0.98364677    -1.31580199
H     -0.72306345    -4.01294528     0.55159348
H      0.17481108    -2.97370362    -0.63842165
H     -0.18987795    -2.31651780     2.40555983
H      1.33155881    -0.39194019     1.87803275
H      1.15927322    -1.39144520    -0.87806231
      17
Molecule      17469 -1648.52949853   CC12CN3CC3C1O2
C     -0.00333074     1.54996898     0.03858947
C     -0.05508844     0.04959855     0.13152013
C     -1.33532509    -0.71588959    -0.20601248
N     -1.34562399    -1.98358515     0.55797069
C     -0.31007274    -2.96635254     0.21656670
C     -0.09972546    -2.03828670     1.35851958
C      0.69965393    -0.79046513     1.08075790
O      1.12999130    -0.65675939    -0.28306213
H      0.97783282     1.91675704     0.34956711
H     -0.17736504     1.88172779    -0.99100704
H     -0.76959059     2.00737263     0.67281867
H     -2.20687552    -0.12801688     0.10448859
H     -1.42566779    -0.90632728    -1.28082439
H     -0.59687492    -3.99762071     0.40476989
H      0.30152064    -2.79958567    -0.66420260
H     -0.18196756    -2.36805150     2.39035756
H      1.37687334    -0.39119681     1.83106616
      18
Molecule      17470 -1769.43049290   OC12CC1C1CC1C2
O      0.01152508     1.37867534    -0.03942404
C      0.03140208    -0.01922866     0.01092730
C     -0.43067558    -0.78844366    -1.19686603
C     -1.26732029    -0.78246206     0.07488190
C     -1.12593688    -1.90184292     1.08578073
C     -0.15217904    -3.02657050     0.83048409
C      0.28244388    -1.84203709     1.65521250
C      1.01558679    -0.67117991     0.99703103
H      0.68449054     1.66342907    -0.66695807
H     -0.82064781    -0.18792758    -2.01274248
H      0.08792228    -1.68638414    -1.51421560
H     -2.20962979    -0.24888070     0.03812870
H     -1.98179337    -2.10129888     1.72002429
H     -0.32409228    -3.95526116     1.36490566
H      0.25525988    -3.17325698    -0.16373900
H      0.46243429    -2.00937678     2.71141390
H      1.95839168    -0.96967491     0.52260672
H      1.25626229     0.08290410     1.75295330
      17
Molecule      17471 -1641.99461491   OC12CC1C1CN1C2
O     -0.14825768     1.38556966     0.00549899
C     -0.05233218    -0.00714489     0.01616436
C     -0.45993601    -0.78001751    -1.20701344
C     -1.30135435    -0.85230854     0.05835674
C     -1.06512230    -1.94640789     1.06993637
C      0.00199939    -2.95622235     0.85180975
N      0.27534526    -1.78171315     1.68824115
C      0.93180189    -0.64021257     1.01562203
H      0.49474632     1.72550725    -0.62571221
H     -0.88954607    -0.19245051    -2.01264185
H      0.11603883    -1.63633699    -1.53945697
H     -2.27709543    -0.38269894     0.03606047
H     -1.88523054    -2.16836023     1.74702044
H     -0.02283402    -3.89675063     1.39677593
H      0.46364985    -3.03195473    -0.12906441
H      1.87769977    -0.95674396     0.56048611
H      1.15923662     0.11841523     1.77101771
      17
Molecule      17472 -1647.86684853   OC12CC1C1NC1C2
O     -0.06453152     1.37874811    -0.07661193
C     -0.03601549    -0.01689673     0.01390919
C     -0.50641125    -0.82726390    -1.16219286
C     -1.33736805    -0.77995928     0.10992644
C     -1.13766262    -1.89441950     1.11192744
N     -0.11924270    -2.89663032     0.72290432
C      0.24633135    -1.81155107     1.65621580
C      0.96165028    -0.62967340     1.01260108
H      0.57201767     1.64529017    -0.74841320
H     -0.89360521    -0.25677042    -2.00033499
H     -0.00897562    -1.75822164    -1.40478208
H     -2.28480439    -0.25547246     0.09543042
H     -1.97796134    -2.21436389     1.71802571
H     -0.27059542    -3.75410965     1.24810407
H      0.47930504    -2.07194434     2.68392768
H      1.91054504    -0.92152949     0.54962803
H      1.17425882     0.12944530     1.77247151
      16
Molecule      17473 -1586.70538311   OC12CC1C1OC1C2
O     -0.07274116     1.38241992    -0.06917816
C     -0.03846402    -0.01144666     0.01763450
C     -0.50277014    -0.82385475    -1.15780543
C     -1.33904777    -0.77891084     0.11219677
C     -1.12202178    -1.90035557     1.09956686
O     -0.11992174    -2.85370242     0.71068316
C      0.24952651    -1.82020823     1.63403956
C      0.95851420    -0.62492741     1.01613231
H      0.56590383     1.65572474    -0.73646312
H     -0.89082198    -0.25805459    -1.99833804
H     -0.00190213    -1.75371613    -1.39718626
H     -2.29160753    -0.26437395     0.09930817
H     -1.95953096    -2.31042695     1.65616750
H      0.53316737    -2.17055892     2.62357601
H      1.91517560    -0.90317268     0.56058958
H      1.15918650     0.12056313     1.79313527
      17
Molecule      17474 -1641.27988163   OC12CC1N1CC1C2
O     -0.00286887     1.38362159     0.02124651
C      0.02746937    -0.01157623     0.00785087
C     -0.42313637    -0.75236030    -1.22316950
C     -1.25090082    -0.80068926     0.05552131
N     -1.16158003    -1.89088281     1.02081763
C     -0.24778594    -2.99690757     0.70782631
C      0.21947728    -1.87839892     1.56434302
C      1.00570026    -0.71349868     0.96336321
H      0.65405331     1.70387195    -0.60611925
H     -0.85186270    -0.14230343    -2.01214930
H      0.12777001    -1.61524561    -1.57964021
H     -2.21162634    -0.29951679     0.04142606
H     -0.52179304    -3.94427819     1.16457625
H      0.15156302    -3.09438644    -0.29688348
H      0.30911626    -2.03910561     2.63545954
H      1.93418273    -1.03149498     0.47585101
H      1.27136129     0.00188850     1.74663360
      18
Molecule      17475 -1821.77231273   CC12CC3C(C=C1)C23
C     -0.03864994     1.54908489    -0.01259856
C     -0.04076901     0.03623999     0.05485392
C      0.31410931    -0.76165268    -1.27070686
C     -0.83693177    -1.70873032    -0.96567334
C     -0.90342347    -2.08617973     0.54012546
C      0.30372129    -1.85343069     1.38239539
C      0.76933217    -0.62113728     1.15707382
C     -1.40168969    -0.75327336     0.05633138
H      0.97605606     1.93454448    -0.16505894
H     -0.65900238     1.91135510    -0.83930071
H     -0.42487287     1.98642118     0.91493855
H      0.07780643    -0.15531792    -2.15027579
H      1.33049572    -1.16065301    -1.35898001
H     -1.36204597    -2.32336722    -1.68734587
H     -1.61566445    -2.86801729     0.77818016
H      0.74387360    -2.60394545     2.02741486
H      1.68058275    -0.19003331     1.55593055
H     -2.40082792    -0.35461974     0.19128028
      17
Molecule      17476 -1701.15181509   CC12CC3C(C=C1)N23
C     -0.06284602     1.54252673    -0.01194180
C     -0.00244598     0.03502369     0.03736392
C      0.33551528    -0.75250162    -1.27943436
C     -0.83829231    -1.64570227    -0.92807577
C     -0.93442074    -1.98891609     0.53822020
C      0.26265960    -1.81288594     1.40340972
C      0.78089563    -0.60906682     1.16037829
N     -1.38502049    -0.65969952     0.06872002
H      0.93699917     1.96612461    -0.15863632
H     -0.70163748     1.87815662    -0.83403012
H     -0.47231182     1.94244892     0.92122430
H      0.09754096    -0.15073425    -2.16046926
H      1.33442618    -1.18590025    -1.38610104
H     -1.48195033    -2.14034266    -1.65018204
H     -1.72959852    -2.67156212     0.82316082
H      0.63649822    -2.56938368     2.08090341
H      1.69338680    -0.19105657     1.56777639
      17
Molecule      17477 -1695.05618810   CC12CN3C(C=C1)C23
C     -0.03412827     1.55073285     0.03061960
C     -0.02611363     0.03784299     0.05397905
C      0.31158520    -0.75337377    -1.26788458
N     -0.81121229    -1.70777327    -1.06386660
C     -0.86455063    -2.10934205     0.42555219
C      0.32944663    -1.91042251     1.28253888
C      0.78175190    -0.65996066     1.12513842
C     -1.35339868    -0.78885624    -0.01797455
H      0.98216267     1.94705447    -0.07369448
H     -0.62749101     1.93230305    -0.80707216
H     -0.45565036     1.95889639     0.95568856
H      0.07285229    -0.16314925    -2.15705046
H      1.31041967    -1.19237284    -1.36231378
H     -1.53965936    -2.94524963     0.56039629
H      0.77757089    -2.69483360     1.87878803
H      1.69520040    -0.24515642     1.53630654
H     -2.37768101    -0.42655988    -0.00956024
      16
Molecule      17478 -1632.14271625   CC12OC3C(C=C1)C23
C     -0.02655714     1.50438798    -0.08811737
C     -0.07392313     0.01552552     0.10628257
O      0.34684904    -0.71074708    -1.14714870
C     -0.75185934    -1.56648727    -0.98786118
C     -0.87701618    -2.12314857     0.48891472
C      0.30249379    -1.89613598     1.35339941
C      0.74394485    -0.64008690     1.19294240
C     -1.42269049    -0.77693649     0.07155755
H      1.00040333     1.82927342    -0.28321998
H     -0.64927178     1.80781187    -0.93368282
H     -0.38239159     2.01317178     0.81399243
H     -1.09129615    -2.13054976    -1.84799877
H     -1.55109606    -2.96056446     0.62250380
H      0.77939265    -2.67357097     1.93760681
H      1.64824478    -0.20783619     1.60183982
H     -2.43051649    -0.40576971     0.21022941
      16
Molecule      17479 -1634.94015346   OC12CC3C(C=C1)C23
O     -0.09787952     1.42290066     0.00029099
C     -0.01967162     0.02837488     0.05565152
C      0.32584160    -0.75966623    -1.27755138
C     -0.83830985    -1.69145228    -0.96312666
C     -0.90259146    -2.06430691     0.54552160
C      0.30687031    -1.84307727     1.38779878
C      0.78813835    -0.61630196     1.16440811
C     -1.38714999    -0.72635723     0.05688204
H      0.79616537     1.77649132    -0.05520921
H      0.07400395    -0.12684640    -2.13272846
H      1.33528064    -1.17092279    -1.38695766
H     -1.37477818    -2.29856610    -1.68242514
H     -1.62349888    -2.83594053     0.78979553
H      0.74011608    -2.60027746     2.02955733
H      1.70676773    -0.19345435     1.55565344
H     -2.37130454    -0.29743052     0.19764001
      15
Molecule      17480 -1508.94942979   OC12CN3C(C=C1)C23
O      0.10011716     1.41208460    -0.10694447
C      0.02542396     0.02683591     0.01548497
C      0.30334278    -0.77092340    -1.29761295
N     -0.84041495    -1.69344581    -1.04725973
C     -0.87489047    -2.06992136     0.45241319
C      0.33718435    -1.88549430     1.28674589
C      0.83065757    -0.65535808     1.09472793
C     -1.34304855    -0.74754434    -0.01074908
H     -0.01557153     1.79957220     0.76738485
H      0.04243145    -0.16365991    -2.16759862
H      1.28734547    -1.23217872    -1.42693608
H     -1.56120106    -2.89191702     0.61357593
H      0.77393744    -2.67314964     1.88716760
H      1.77066456    -0.25854493     1.46028382
H     -2.35337744    -0.34942465     0.00678180
      20
Molecule      17481 -1959.55456684   CC12CC3C(CC1)C23
C     -0.00247789     1.51115323     0.02337346
C     -0.01874884    -0.00441916     0.03364589
C      0.26417619    -0.72261063    -1.33524055
C     -0.94807342    -1.61523626    -1.07841741
C     -0.93309908    -2.14619946     0.34688986
C      0.39168960    -2.16096310     1.11049898
C      0.81372364    -0.66810816     1.14570404
C     -1.39531871    -0.74262358     0.08145596
H      1.01002206     1.89360435    -0.15120248
H     -0.64924344     1.91214073    -0.76433203
H     -0.34969112     1.91693135     0.98107478
H      0.09420216    -0.04813339    -2.17960002
H      1.24431128    -1.19978751    -1.45829363
H     -1.55724820    -2.09106791    -1.83870496
H     -1.67832194    -2.90515446     0.56015293
H      0.26106110    -2.56714347     2.11821203
H      1.14056904    -2.78633039     0.61193599
H      1.88958949    -0.52611352     0.99431737
H      0.55622013    -0.22021887     2.11346341
H     -2.36378233    -0.32438294     0.32458815
      18
Molecule      17482 -1772.24675540   CC12CC3C(CO1)C23
C      0.03302767     1.49479654     0.08784989
C     -0.04481777    -0.00843722     0.00214475
C      0.25215226    -0.71017072    -1.37183429
C     -0.93130004    -1.63702298    -1.09210485
C     -0.89044965    -2.11551174     0.35091424
C      0.41958358    -1.97005329     1.11655707
O      0.75294921    -0.58206366     1.03789367
C     -1.41367037    -0.74722240     0.04475280
H      1.06373819     1.83248259    -0.05832252
H     -0.59497709     1.95822475    -0.67802371
H     -0.30199765     1.83754792     1.07162695
H      0.04949807    -0.04371589    -2.21520011
H      1.25091401    -1.14483463    -1.48619025
H     -1.52604648    -2.15772287    -1.83333548
H     -1.58230881    -2.90332389     0.62481052
H      0.30692939    -2.24420082     2.17243488
H      1.22715765    -2.58230313     0.69085642
H     -2.38989154    -0.35442361     0.29531607
      18
Molecule      17483 -1768.35996175   CC12CC3C(OC1)C23
C     -0.00111130     1.50541309     0.02750081
C     -0.02203991    -0.00809808     0.02874571
C      0.26260700    -0.75042567    -1.32478452
C     -0.91036833    -1.68128860    -1.02609487
C     -0.83429147    -2.11611133     0.42375758
O      0.41211431    -2.06588783     1.08688296
C      0.79185589    -0.68645196     1.13622580
C     -1.38327679    -0.77064617     0.11637533
H      1.01219595     1.88492842    -0.14774272
H     -0.64700984     1.90835881    -0.75893245
H     -0.34725925     1.90904816     0.98604887
H      0.05669347    -0.10188250    -2.18058625
H      1.25294957    -1.20409845    -1.44372303
H     -1.50573077    -2.22165459    -1.75369686
H     -1.46610810    -2.93111089     0.75584788
H      1.87359273    -0.62067734     0.97447627
H      0.55475466    -0.25905454     2.12404752
H     -2.35532877    -0.37357355     0.37934611
      19
Molecule      17484 -1833.59898369   CC12CC3C1N3CC2
C     -0.01508266     1.51278428    -0.00386050
C      0.02995235    -0.00146383    -0.00300681
C     -1.29902359    -0.76343084     0.33884970
C     -0.49649171    -1.64664976     1.30155503
C      0.69575572    -0.75336567     1.19672705
N      0.76773886    -2.12470203     0.71917887
C      0.83866203    -2.13616286    -0.76097839
C      0.67746191    -0.66748296    -1.22532905
H      0.99048023     1.93667868    -0.10980054
H     -0.62319271     1.89080387    -0.83336531
H     -0.44580870     1.90005305     0.92575223
H     -1.99774897    -0.12549142     0.88736535
H     -1.83336278    -1.24622104    -0.48763196
H     -0.88838483    -2.19704685     2.15019364
H      1.39436512    -0.37251199     1.93339008
H      1.80291613    -2.55937424    -1.05618814
H      0.05787493    -2.79074809    -1.16087295
H      0.06038664    -0.57336733    -2.12531244
H      1.65177578    -0.21137662    -1.43867091
      18
Molecule      17485 -1770.94153570   CC12CCC3C(O1)C23
C      0.00198018     1.49391232     0.06951652
C     -0.05160320    -0.00387587    -0.08525445
C      0.76977004    -0.64757683    -1.20420171
C      0.37460716    -2.14858610    -1.12862907
C     -0.91355759    -2.15301279    -0.30295296
C     -0.83672866    -1.49815100     1.06194964
O      0.33600685    -0.69354285     1.16715504
C     -1.41790881    -0.73894242    -0.08496445
H      1.02869926     1.82009624     0.26436733
H     -0.34797367     1.98785105    -0.84338927
H     -0.62400213     1.81827304     0.90496535
H      0.48964581    -0.20964253    -2.16967362
H      1.84080282    -0.48240478    -1.05443429
H      0.20628825    -2.57436208    -2.12182993
H      1.15716877    -2.74133250    -0.64599303
H     -1.63742194    -2.95267745    -0.41795634
H     -1.26487675    -1.89719393     1.97447038
H     -2.40087416    -0.33677915    -0.28877304
      19
Molecule      17486 -1832.88676044   CC12CN3C(CC1)C23
C     -0.00605984     1.50999237     0.06366033
C     -0.00365663    -0.00409154     0.02770517
C      0.25842839    -0.70856659    -1.33181451
N     -0.92740632    -1.61503288    -1.16431328
C     -0.87705252    -2.16804025     0.22425651
C      0.45023578    -2.20006256     0.97492827
C      0.83307430    -0.70349659     1.11339558
C     -1.34999774    -0.78644247     0.02070486
H      1.00392542     1.90815675    -0.08699071
H     -0.64842155     1.92729172    -0.71903074
H     -0.36731927     1.88288895     1.02917289
H      0.07247368    -0.06157241    -2.19341562
H      1.22035640    -1.21730112    -1.47049384
H     -1.58470512    -2.98053502     0.35184441
H      0.32817000    -2.68647672     1.94714464
H      1.20622561    -2.77373679     0.42759386
H      1.90586125    -0.52440154     0.98014001
H      0.55285440    -0.32281798     2.10300323
H     -2.35702202    -0.40406950     0.14687387
      17
Molecule      17487 -1644.39672116   CC12CN3C(CO1)C23
C      0.03560044     1.49121036     0.11823894
C     -0.02227618    -0.00833913    -0.00994882
C      0.23856222    -0.70095529    -1.37594439
N     -0.91683749    -1.64233969    -1.17007760
C     -0.82443361    -2.13838867     0.23654067
C      0.49495448    -2.00907739     0.98263642
O      0.78577268    -0.60945478     1.00134185
C     -1.36357520    -0.79273453    -0.00544309
H      1.06140752     1.84579891    -0.02066034
H     -0.60117279     1.96809033    -0.63189488
H     -0.29956976     1.80093743     1.11265658
H      0.01127971    -0.06396491    -2.23445347
H      1.21762447    -1.17077652    -1.51754711
H     -1.47206693    -2.98575600     0.43037132
H      0.40469833    -2.36856534     2.01422428
H      1.30673557    -2.56920076     0.49782289
H     -2.37929475    -0.44335819     0.13475215
      16
Molecule      17488 -1576.60687323   CC12COC3C(O1)C23
C     -0.00141608     1.48910317     0.05790222
C     -0.05417939    -0.00877124    -0.07222241
C      0.75788088    -0.67323905    -1.18166326
O      0.36872280    -2.05082128    -1.13877674
C     -0.81671147    -2.12413902    -0.38387693
C     -0.78583915    -1.56285874     1.02690788
O      0.34049900    -0.70220426     1.16832367
C     -1.40582989    -0.77446150    -0.10131082
H      1.02636877     1.81973383     0.23895455
H     -0.36278600     1.96932464    -0.85738920
H     -0.61943820     1.82100047     0.89568520
H      0.53448719    -0.23991285    -2.16912285
H      1.83262311    -0.60396988    -0.98801503
H     -1.43170909    -2.98571892    -0.61413807
H     -1.19550843    -2.02686964     1.91714101
H     -2.39565574    -0.39262259    -0.31248371
      18
Molecule      17489 -1773.34552448   OC12CC3C(CC1)C23
O     -0.04310571     1.38369406     0.03362705
C      0.00724608    -0.01694352     0.02468579
C      0.27055764    -0.72293298    -1.35269350
C     -0.95041011    -1.60236281    -1.07787996
C     -0.93279374    -2.12466862     0.35073835
C      0.39598387    -2.15282639     1.11227080
C      0.84205521    -0.66757811     1.13870277
C     -1.37863702    -0.71727331     0.07934502
H      0.85727040     1.71645091    -0.04714752
H      0.07543647    -0.01960515    -2.16630466
H      1.24377584    -1.20504020    -1.50804608
H     -1.57199914    -2.07151183    -1.83170761
H     -1.68554677    -2.87274727     0.57435203
H      0.25862316    -2.54589158     2.12379259
H      1.13347775    -2.79512794     0.61885833
H      1.91944643    -0.54257875     0.97819879
H      0.58450134    -0.19489918     2.09298216
H     -2.32870977    -0.26385699     0.32626113
      16
Molecule      17490 -1580.82624689   OC12CC3C(OC1)C23
O     -0.04764493     1.37738121     0.02784425
C     -0.00015457    -0.01839257     0.01294034
C      0.26513914    -0.75279159    -1.34521813
C     -0.91683209    -1.67071839    -1.02641614
C     -0.83441584    -2.09556634     0.42572020
O      0.42025158    -2.05660713     1.08177008
C      0.81677994    -0.68467707     1.12992713
C     -1.36872674    -0.74546296     0.11191151
H      0.83348947     1.71330868    -0.17007015
H      0.03429577    -0.08230569    -2.17676107
H      1.24899217    -1.21251632    -1.49168830
H     -1.52391591    -2.20666802    -1.74724925
H     -1.47224117    -2.90054946     0.76975113
H      1.89968858    -0.63066664     0.96676844
H      0.57456479    -0.23399548     2.10439840
H     -2.32390189    -0.31576065     0.38073586
      17
Molecule      17491 -1646.68650321   OC12CC3C1N3CC2
O     -0.04893140     1.38403313     0.02036308
C      0.02002738    -0.01281334     0.01994611
C      0.38408071    -0.73555987    -1.32424994
C     -0.85040739    -1.62356809    -1.11319391
C     -1.35260814    -0.74650723    -0.01463975
N     -0.97064573    -2.11986025     0.26800748
C      0.27857320    -2.14114719     1.07054327
C      0.76349759    -0.67585875     1.18489681
H      0.84792473     1.73307824    -0.01308754
H      0.22929559    -0.05621354    -2.16629054
H      1.36755683    -1.21246850    -1.40842829
H     -1.39321570    -2.16235823    -1.88197601
H     -2.33033131    -0.35082121     0.23206625
H      0.04969163    -2.57480131     2.04758154
H      1.01382703    -2.79113336     0.58647501
H      1.85178847    -0.58212965     1.09707352
H      0.45293249    -0.21682603     2.12971447
      17
Molecule      17492 -1646.13366737   OC12CN3C(CC1)C23
O     -0.04683577     1.38008592     0.07713883
C      0.02292173    -0.01571677     0.02133325
C      0.26332885    -0.70542901    -1.34969140
N     -0.93355893    -1.59720936    -1.15942145
C     -0.87879457    -2.14636310     0.23153359
C      0.45430547    -2.19344979     0.97466274
C      0.86214140    -0.70342265     1.10646393
C     -1.33674911    -0.76036376     0.02442046
H      0.85012108     1.72901997     0.11115867
H      0.05562990    -0.03045685    -2.18311937
H      1.21481708    -1.22433095    -1.51947158
H     -1.59158503    -2.95297314     0.36643279
H      0.33020984    -2.67054302     1.95089258
H      1.19818921    -2.78155757     0.42647870
H      1.93706394    -0.54122490     0.96170151
H      0.58358942    -0.30020525     2.08628847
H     -2.32730195    -0.34244270     0.15678187
      20
Molecule      17493 -1925.87613364   CC12CC1C1CC21C
C     -0.03461761     1.53008953     0.08504607
C      0.00957544     0.02963660     0.01529527
C     -0.90577447    -0.84710765     0.83159050
C      0.58700816    -0.96794310     1.00686213
C      1.29796226    -1.72211533    -0.14698352
C      0.36701141    -2.19681523    -1.23407590
C      0.73179745    -0.73608614    -1.15643747
C      1.42291355    -0.01493338    -2.27914788
H      0.94386270     1.98035144    -0.11585972
H     -0.74528625     1.94870138    -0.63883905
H     -0.34907281     1.85880957     1.08101155
H     -1.40044339    -0.31866166     1.64243355
H     -1.51650197    -1.63809327     0.41114485
H      1.06872738    -0.76589871     1.95589625
H      2.31455474    -2.08752410    -0.06601731
H      0.86891477    -2.72516623    -2.04052347
H     -0.62646512    -2.58186667    -1.03367565
H      0.70395024     0.41352178    -2.98894343
H      2.05436682     0.80336271    -1.91557167
H      2.06598954    -0.70233439    -2.83844966
      18
Molecule      17494 -1738.56455714   CC12CC1C1CC21O
C      0.05090456     1.49671775    -0.03417005
C      0.04527552    -0.00382690    -0.02075592
C     -0.92320682    -0.84909955     0.76303361
C      0.55749562    -0.97314990     1.03280996
C      1.34299109    -1.76215139    -0.05216540
C      0.47908254    -2.28468902    -1.18693478
C      0.82818985    -0.82413828    -1.10991910
O      1.57583857    -0.17785658    -2.08029420
H      1.04685613     1.88366017    -0.27202588
H     -0.64567709     1.89801634    -0.78141007
H     -0.24835098     1.89501009     0.94074230
H     -1.46571733    -0.30053377     1.52906613
H     -1.50835882    -1.64919494     0.32308326
H      0.98164888    -0.74056743     2.00190535
H      2.35104934    -2.12488183     0.09923596
H      1.05874064    -2.80732284    -1.94278862
H     -0.51782197    -2.68798715    -1.04402671
H      1.01894903    -0.05513871    -2.85772702
      19
Molecule      17495 -1802.83282194   CC12CC1C1NC21C
C     -0.02636019     1.55012031     0.12347517
C      0.02476446     0.05225704     0.03024532
C     -0.89930990    -0.87018995     0.78253404
C      0.58845494    -0.96120864     1.01985830
C      1.32401435    -1.67119739    -0.14855885
N      0.31552628    -2.11410931    -1.15320851
C      0.78726072    -0.70395982    -1.12538076
C      1.39454739    -0.04761708    -2.32554977
H      0.95644178     2.00634136    -0.04475239
H     -0.72015407     1.97920348    -0.61033434
H     -0.36589840     1.86128489     1.11674899
H     -1.44896331    -0.38662556     1.58536467
H     -1.42481918    -1.67220415     0.28084396
H      1.04518765    -0.77417092     1.98364861
H      2.29663480    -2.14443751    -0.09208749
H      0.83138957    -2.57979658    -1.90029528
H      0.62996887     0.22732947    -3.06247291
H      1.93564182     0.86449156    -2.05330795
H      2.10591822    -0.72103169    -2.81655536
      18
Molecule      17496 -1743.19306698   CC12CC1C1OC21C
C     -0.00695107     1.56397315     0.14775865
C      0.03172673     0.06688762     0.04255158
C     -0.89232088    -0.86724389     0.77833925
C      0.59486197    -0.96166750     1.01777092
C      1.31138811    -1.66446032    -0.17321574
O      0.33369875    -2.06336803    -1.15030527
C      0.77817483    -0.69479630    -1.12556963
C      1.29737402    -0.09229097    -2.38911923
H      0.97994646     2.01058591    -0.02207991
H     -0.69868462     2.00281878    -0.58184144
H     -0.34017622     1.87341827     1.14364482
H     -1.44985880    -0.40251479     1.58634447
H     -1.40937222    -1.66390206     0.25884996
H      1.05656967    -0.79005043     1.98155404
H      2.24371049    -2.21702189    -0.14741964
H      0.47474556     0.16791377    -3.06531251
H      1.86424266     0.82136167    -2.18435803
H      1.95071666    -0.80154617    -2.90410420
      19
Molecule      17497 -1801.60102085   CC12CC1N1CC21C
C     -0.10271018     1.52190180     0.02135217
C     -0.04497668     0.02118489    -0.01330887
C     -0.88119524    -0.86123896     0.87871002
C      0.61957942    -0.97400555     0.91037468
N      1.30052254    -1.71448855    -0.22282107
C      0.28893649    -2.23219427    -1.17272756
C      0.60154205    -0.78534451    -1.18131493
C      1.34552545    -0.11215939    -2.29895351
H      0.84450508     1.97767114    -0.28520045
H     -0.88765782     1.90991653    -0.63967507
H     -0.32483849     1.87338972     1.03391932
H     -1.27509726    -0.33735756     1.74571361
H     -1.54861540    -1.63541073     0.51776222
H      1.20056336    -0.82879670     1.81311323
H      0.74714913    -2.82931650    -1.95683098
H     -0.65337117    -2.63332426    -0.82009525
H      0.65221167     0.34494086    -3.01499677
H      2.01030497     0.67301111    -1.92451963
H      1.95947638    -0.84011802    -2.83647987
      17
Molecule      17498 -1613.84014757   CC12CN1C1CC21O
C      0.11065685     1.46551258    -0.01114804
C     -0.06230426    -0.02236311    -0.07853466
C     -0.98256772    -0.81244810     0.76726310
N      0.47824080    -0.93725792     0.99081466
C      1.11519655    -1.77154729    -0.10477426
C      0.22077189    -2.30302151    -1.20862330
C      0.63625765    -0.85865437    -1.19162420
O      1.37433271    -0.25581562    -2.19267314
H      1.13391399     1.74854182    -0.27492138
H     -0.56813788     1.97291091    -0.70694608
H     -0.10188782     1.82702036     0.99874259
H     -1.46818233    -0.28659252     1.58557006
H     -1.56071709    -1.64592036     0.38577720
H      2.08880131    -2.19488849     0.10430054
H      0.79121818    -2.88276462    -1.92919131
H     -0.79478010    -2.65851985    -1.07050642
H      0.81339688    -0.16558079    -2.97137835
      17
Molecule      17499 -1615.12214941   CC12NC1C1CC21O
C     -0.02120795     1.52097692     0.00583251
C      0.09646940     0.03124103     0.00114195
N     -0.85609343    -0.87865583     0.68698905
C      0.60488908    -0.93497992     0.99386441
C      1.32723477    -1.75767733    -0.11021342
C      0.37140115    -2.22781342    -1.19481592
C      0.80320457    -0.78986297    -1.14447605
O      1.52410207    -0.15580622    -2.14107684
H      0.90359548     1.97827646    -0.35890242
H     -0.83848660     1.86131324    -0.64207065
H     -0.21589854     1.89588856     1.01653297
H     -1.29400485    -0.34026311     1.43569359
H      0.96700781    -0.77633141     2.00200969
H      2.32377270    -2.16381276    -0.00138484
H      0.86868046    -2.79313783    -1.97782375
H     -0.63988714    -2.53197906    -0.95716611
H      0.95808740    -0.07581903    -2.91720010
      18
Molecule      17500 -1672.69802572   CC12NC1C1NC21C
C     -0.05755765     1.55458299     0.13153836
C      0.08384237     0.06732714     0.04315082
N     -0.85090459    -0.86925180     0.71147497
C      0.60752807    -0.93652089     0.99737911
C      1.30971823    -1.69786899    -0.16619532
N      0.28095948    -2.09677076    -1.16410167
C      0.79846449    -0.70779326    -1.14131754
C      1.42922471    -0.05806791    -2.33284317
H      0.86582548     2.06610508    -0.16133288
H     -0.86123262     1.92053344    -0.51889306
H     -0.29283132     1.85982981     1.15713789
H     -1.26415088    -0.34765797     1.48679550
H      0.99718179    -0.81291921     2.00004952
H      2.27069625    -2.19369857    -0.11027144
H      0.78750878    -2.57271694    -1.91299203
H      0.67529472     0.25400915    -3.06569501
H      2.00580627     0.82964220    -2.05072607
H      2.11441954    -0.75131712    -2.83313905
      17
Molecule      17501 -1612.96288933   CC12NC1C1OC21C
C     -0.04093851     1.56921759     0.16089084
C      0.08680184     0.08212486     0.05739244
N     -0.86183255    -0.86543414     0.68715272
C      0.58869364    -0.93629552     1.00810884
C      1.30060950    -1.69060137    -0.16614379
O      0.32681154    -2.04270258    -1.15227757
C      0.81259522    -0.69898041    -1.12706837
C      1.37429281    -0.10357499    -2.37585160
H      0.89540302     2.07073100    -0.10760614
H     -0.82506660     1.95153225    -0.50346994
H     -0.29423864     1.86786422     1.18406014
H     -1.29835619    -0.35983791     1.46022376
H      0.96141357    -0.82496232     2.01814980
H      2.21667394    -2.26810478    -0.12217355
H      0.57290277     0.18953245    -3.06373572
H      1.97062124     0.78777582    -2.15529313
H      2.01095895    -0.83147005    -2.88578013
      16
Molecule      17502 -1554.83543220   CC12OC1C1CC21O
C     -0.05017049     1.49661610    -0.01353517
C      0.14245915     0.01822848    -0.00968494
O     -0.81481037    -0.83514777     0.63954919
C      0.57952939    -0.95308217     0.98863518
C      1.31912447    -1.80714805    -0.08642975
C      0.37231237    -2.24054910    -1.19258603
C      0.86462198    -0.82186087    -1.13936003
O      1.64251484    -0.22031694    -2.11052204
H      0.87008889     1.99489655    -0.33237465
H     -0.84758455     1.78619641    -0.70794567
H     -0.32180108     1.85035903     0.98442485
H      0.84064330    -0.84610234     2.03498936
H      2.29663204    -2.24734034     0.05447960
H      0.85667320    -2.83567785    -1.96098890
H     -0.65712959    -2.49474225    -0.97321693
H      1.10271618    -0.10376609    -2.90055847
      16
Molecule      17503 -1552.28774375   CC12OC1C1OC21C
C     -0.10188830     1.55737396     0.17125866
C      0.11509891     0.08477254     0.06191566
O     -0.80448461    -0.81590295     0.68123848
C      0.58437207    -0.94201596     0.99459371
C      1.28517175    -1.71583400    -0.18778053
O      0.29102926    -2.02522909    -1.16705936
C      0.82766722    -0.70171663    -1.13997300
C      1.41134109    -0.11278679    -2.38097244
H      0.81185467     2.10798048    -0.07555989
H     -0.88936333     1.88876021    -0.51511929
H     -0.40343268     1.82113638     1.18846956
H      0.88880925    -0.89034304     2.03303582
H      2.18364844    -2.32010643    -0.15156649
H      0.62213019     0.22056558    -3.06439801
H      2.03977078     0.75272985    -2.14651665
H      2.02163122    -0.85546696    -2.90173203
      16
Molecule      17504 -1551.21533007   OC12CC1C1CC21O
O      0.02435422     1.36188851    -0.08534987
C      0.07539481    -0.01284950    -0.01263493
C     -0.90143094    -0.79983987     0.78204537
C      0.58936035    -0.98185616     1.04607730
C      1.33683852    -1.78050985    -0.06410695
C      0.45693299    -2.27961244    -1.20323259
C      0.83677856    -0.83007458    -1.11265079
O      1.59225932    -0.14424452    -2.05141820
H      0.87101749     1.65022962    -0.44995684
H     -1.38770409    -0.20699925     1.55239505
H     -1.53810093    -1.57553663     0.36712033
H      1.01164878    -0.79906498     2.02560015
H      2.34084457    -2.16165956     0.06802228
H      1.01588209    -2.82164550    -1.96156361
H     -0.55365392    -2.64616908    -1.05688405
H      1.03424096     0.02597141    -2.81968066
      16
Molecule      17505 -1655.55948711   C#CC12CC3C(C1)C23
C      0.02601683    -1.22533276     0.00454224
C     -0.00169353    -0.02236462    -0.02279630
C     -0.03621258     1.40900412    -0.05945471
C     -1.09894264     2.21908764     0.75366414
C     -0.93186832     3.30561865    -0.30223933
C      0.55106957     3.33105275    -0.70683125
C      1.26570196     2.25963820     0.10850570
C     -0.39536435     2.32939922    -1.31795996
H      0.05144187    -2.28627007     0.03117537
H     -2.08195870     1.74643922     0.69239955
H     -0.85406019     2.43941472     1.79876973
H     -1.57293384     4.15764154    -0.48559329
H      0.98269617     4.20147348    -1.18284828
H      1.57847604     2.48112190     1.13508913
H      2.09598428     1.81809618    -0.44749973
H     -0.66924307     2.09766837    -2.33636482
      15
Molecule      17506 -1535.94739718   C#CC12CC3C(C1)N23
C      0.02162825    -1.20394778    -0.02479922
C     -0.00056361    -0.00132344    -0.02975631
C     -0.02321626     1.42967310    -0.02222861
C     -1.10892661     2.22450279     0.74757257
C     -0.91187062     3.26067625    -0.33924907
C      0.53049617     3.28555690    -0.72356665
C      1.27532057     2.26562212     0.11228048
N     -0.38580669     2.25642637    -1.32952559
H      0.03995352    -2.26574004    -0.02453071
H     -2.08181673     1.73696222     0.65819308
H     -0.90835345     2.48047373     1.79277104
H     -1.60458797     4.03287539    -0.65225489
H      0.95044748     4.07695040    -1.33304069
H      1.61313010     2.52395336     1.12091325
H      2.08995767     1.80891935    -0.45339632
      14
Molecule      17507 -1460.19194404   C#CC12CC3C(O1)C23
C      0.09409872    -1.21345554     0.02335763
C      0.02772998    -0.01407275    -0.02126724
C     -0.08901186     1.41049362    -0.08223675
C     -1.13762521     2.22318450     0.73960432
C     -0.90285349     3.32653023    -0.28777372
C      0.58306271     3.18734901    -0.66431431
O      1.15161700     2.15865978     0.14332148
C     -0.42447682     2.32809966    -1.33728773
H      0.16210844    -2.27254551     0.06598019
H     -2.13533257     1.78937272     0.64726659
H     -0.87969862     2.39796098     1.78807721
H     -1.46567004     4.23733869    -0.44282209
H      1.21781797     3.98691208    -1.02020168
H     -0.69435326     2.12304873    -2.36324288
      15
Molecule      17508 -1529.24747858   C#CC12CC3C1N3C2
C      0.01351352    -1.23575594    -0.02867656
C      0.02204471    -0.03238442    -0.01861560
C      0.04110928     1.39857159     0.00676480
C     -0.52630041     2.25130202    -1.17337906
C      0.42425016     3.34499662    -0.69862393
C      1.29754470     2.38254591     0.00762059
N      0.49684140     3.34330316     0.80727377
C     -0.41160613     2.23352638     1.22989004
H      0.00352546    -2.29745198    -0.03983306
H     -0.21115535     1.85166003    -2.13956612
H     -1.60541026     2.43564423    -1.17477282
H      0.68502972     4.27488531    -1.18523874
H      2.36653852     2.23785186     0.08760322
H     -1.47473303     2.48906649     1.30442975
H     -0.05141950     1.82810320     2.17745735
      15
Molecule      17509 -1573.10599790   N#CC12CC3C(C1)C23
N      0.03163087    -1.17715905     0.02435845
C      0.00395349    -0.02082997    -0.00358869
C     -0.03272547     1.41534823    -0.04726715
C     -1.10087697     2.21987835     0.75969176
C     -0.93262648     3.29948091    -0.30463162
C      0.55045617     3.32525372    -0.70916229
C      1.27050836     2.26107899     0.11285570
C     -0.39370743     2.31639900    -1.31321174
H     -2.08278064     1.74558277     0.69853038
H     -0.85635847     2.44567695     1.80276476
H     -1.57777949     4.14631599    -0.49464748
H      0.98208081     4.19079697    -1.19288875
H      1.58216799     2.48803135     1.13761711
H      2.10020268     1.81831011    -0.44247629
H     -0.66606747     2.06762192    -2.32758111
      14
Molecule      17510 -1451.82473278   N#CC12CC3C(C1)N23
N      0.02754017    -1.15733439    -0.00347229
C      0.00360356    -0.00141486    -0.01826647
C     -0.02085021     1.43830798    -0.01481616
C     -1.11108093     2.22414320     0.75322769
C     -0.91257449     3.25570854    -0.34003311
C      0.53042964     3.28128720    -0.72429352
C      1.28023089     2.26652022     0.11642682
N     -0.38324337     2.24178833    -1.32216795
H     -2.08298267     1.73545443     0.66225864
H     -0.91108612     2.48311434     1.79685872
H     -1.60869400     4.02109592    -0.66039516
H      0.94937333     4.06643564    -1.34159335
H      1.61714191     2.52790149     1.12360093
H      2.09382956     1.80951710    -0.45004075
      14
Molecule      17511 -1444.45400656   N#CC12CC3C(N1)C23
N      0.05057335    -1.17374714     0.04696847
C      0.02553680    -0.01911346    -0.00255624
C     -0.04471109     1.42071616    -0.06276359
C     -1.12754462     2.21002101     0.74721394
C     -0.93173674     3.30946210    -0.29067796
C      0.56741844     3.25565043    -0.67861094
N      1.22995875     2.18736641     0.07319741
C     -0.40792611     2.32427605    -1.31700514
H     -2.10967403     1.74144783     0.65695019
H     -0.89687595     2.40561579     1.80062203
H     -1.54523071     4.18307986    -0.46423371
H      1.10341513     4.09242772    -1.10566368
H      1.44190316     2.41922496     1.04613845
H     -0.65787201     2.08809634    -2.33980256
      13
Molecule      17512 -1375.26418500   N#CC12CC3C(O1)C23
N      0.09217037    -1.16801011     0.03721748
C      0.03526738    -0.01453175    -0.00289920
C     -0.08658136     1.41958879    -0.07172113
C     -1.14271124     2.22332605     0.74392575
C     -0.90584339     3.32107739    -0.29107523
C      0.58030828     3.18415962    -0.66665476
O      1.14927225     2.15509576     0.14743719
C     -0.42609927     2.31657671    -1.33426703
H     -2.13866535     1.78693543     0.64872766
H     -0.88691022     2.40272992     1.79148681
H     -1.47184496     4.22834430    -0.45250758
H      1.21815377     3.97866654    -1.02686526
H     -0.69478585     2.09660259    -2.35720088
      14
Molecule      17513 -1445.91171106   N#CC12CC3C1N3C2
N     -0.00683484    -1.18976207    -0.03210900
C      0.00473929    -0.03295898    -0.02105458
C      0.03090820     1.40324364     0.00600255
C     -0.53129611     2.25175973    -1.17590854
C      0.42700706     3.33898359    -0.69801178
C      1.29480814     2.36996349     0.00713240
N      0.50114063     3.33399146     0.80778188
C     -0.41454780     2.23226633     1.23460288
H     -0.21716811     1.85175473    -2.14199441
H     -1.60878238     2.44070918    -1.17541485
H      0.69429103     4.26605695    -1.18548669
H      2.36084863     2.20721585     0.08670495
H     -1.47551779     2.49285565     1.30826651
H     -0.05466723     1.82295837     2.18012034
      16
Molecule      17514 -1629.02022913   O=CC12CC3C(C1)C23
O     -0.08025068    -0.04004289     0.00831159
C     -0.01594410     1.16475916     0.04074766
C      1.24678494     1.94726416    -0.02279299
C      1.50482827     3.13013668     0.96625156
C      2.37057909     3.73272910    -0.13365600
C      3.06799995     2.56696373    -0.86009071
C      2.62989640     1.27007856    -0.18328686
C      1.65192214     2.95228888    -1.20411122
H     -0.93995183     1.78475118     0.11658506
H      0.59906389     3.72169710     1.12936704
H      1.95758522     2.86901064     1.92945458
H      2.75751429     4.74140585    -0.19970996
H      3.95080268     2.74215692    -1.46155064
H      3.13662388     0.94919848     0.73318624
H      2.58038351     0.43818068    -0.88897086
H      1.16842191     3.23268944    -2.12842090
      15
Molecule      17515 -1509.41943438   O=CC12CC3C(C1)N23
O     -0.71182199     0.89605209     0.70790335
C      0.04370629     1.09752416    -0.20946725
C      1.28681324     1.91644144    -0.10173912
C      1.51836582     2.93191997     1.02928119
C      2.30901327     3.68160780    -0.02789740
C      3.01635570     2.69073887    -0.89619130
C      2.67183390     1.29359905    -0.42077705
N      1.57594405     3.03462397    -1.17359992
H     -0.13576472     0.66879344    -1.22074980
H      0.59278564     3.45204802     1.28393029
H      2.01840117     2.59010930     1.93985083
H      2.54644171     4.73888401    -0.05857817
H      3.80116951     2.98358674    -1.58425440
H      3.22645463     0.83699263     0.40460259
H      2.60972600     0.59894727    -1.26290508
      14
Molecule      17516 -1434.49731382   O=CC12CC3C(O1)C23
O     -0.81830867     0.99976058     0.33143825
C      0.30125468     0.78512213    -0.05948338
C      1.36405886     1.83302347    -0.10474672
C      1.68212555     2.78798281     1.08301465
C      2.33377373     3.67545176     0.02732117
C      2.90041441     2.68494644    -1.01191768
O      2.66743097     1.35876646    -0.53813655
C      1.46980777     3.08401227    -1.08078851
H      0.62699275    -0.21158697    -0.42779573
H      0.76444908     3.22763483     1.47749966
H      2.29545202     2.36244455     1.88273371
H      2.69281398     4.69202016     0.12128655
H      3.74388488     2.87086033    -1.66272896
H      0.82275239     3.50274262    -1.83820222
      15
Molecule      17517 -1501.87928060   O=CC12CC3C1N3C2
O     -0.10641843    -0.02797823     0.04905395
C     -0.04123327     1.17685270     0.01564718
C      1.23170787     1.94240299    -0.04387174
C      1.55433438     3.04257412     1.01833398
C      2.43505421     3.67065531    -0.05779035
C      1.69149246     2.99989914    -1.14682936
N      3.09055285     2.58931768    -0.88012201
C      2.60561301     1.30074900    -0.27882617
H     -0.96383485     1.80244439     0.02313439
H      0.68793280     3.67585984     1.22738477
H      2.00359844     2.69829520     1.95538380
H      2.93060559     4.63206521    -0.05304718
H      1.30213651     3.30725031    -2.10831851
H      3.16741616     0.94762604     0.59210780
H      2.59387106     0.53321696    -1.05461745
      20
Molecule      17518 -1937.41603277   CCC12CC3C(C1)C23
C      0.03475593     1.53830518     0.02810102
C      0.02488742     0.00479244    -0.01494073
C     -1.36748511    -0.57627060     0.00248998
C     -2.29407239    -0.43550198     1.25105239
C     -2.95832853    -1.72399299     0.77777861
C     -2.99562669    -1.68040141    -0.75848439
C     -2.35357404    -0.36608996    -1.18946249
C     -1.74887130    -2.12130654    -0.03206093
H      1.05766727     1.92647829     0.01416496
H     -0.49466559     1.96281227    -0.83152972
H     -0.45167807     1.91296210     0.93500504
H      0.54923890    -0.34061477    -0.91598198
H      0.59187011    -0.39012984     0.83869418
H     -1.73655950    -0.59377032     2.17984021
H     -2.89807952     0.47615038     1.33568332
H     -3.62521704    -2.37498831     1.32876252
H     -3.68930076    -2.30005730    -1.31252554
H     -2.95980846     0.54800931    -1.19262344
H     -1.84215352    -0.47048047    -2.15178361
H     -1.16575737    -3.03013695    -0.07201201
      19
Molecule      17519 -1820.39806699   CCC12CC3C(C1)N23
C     -0.07404274     1.52329095     0.07044282
C      0.02443821    -0.00637198     0.00981421
C      0.71794245    -0.49538787    -1.23192178
C      0.07373544    -0.38732344    -2.63601109
C      0.82803013    -1.67211589    -2.91220699
C      2.14122150    -1.61583194    -2.20096729
C      2.23567023    -0.29466563    -1.46507675
N      0.90618809    -2.04231169    -1.45707084
H      0.91792864     1.98742362     0.05999022
H     -0.63589542     1.92074417    -0.78154751
H     -0.58243356     1.84563105     0.98360153
H      0.56532583    -0.38369925     0.88655984
H     -0.97815736    -0.44994303     0.05061355
H     -1.00418450    -0.56735809    -2.58960539
H      0.27684573     0.50229845    -3.24203386
H      0.61683794    -2.42281986    -3.66582255
H      2.93611924    -2.32341516    -2.40967423
H      2.57311312     0.60071456    -1.99834157
H      2.79535997    -0.40451495    -0.53171834
      18
Molecule      17520 -1746.56593038   CCC12CC3C(O1)C23
C     -0.08767862     1.54139640     0.06216566
C     -0.01061373     0.01165511    -0.02326137
C      0.77701452    -0.58357446     1.10573720
C      2.29740773    -0.34059314     1.34904173
C      2.23053025    -1.59382523     2.21748363
C      0.82501040    -1.54550761     2.84259835
O      0.20097282    -0.33286483     2.43296571
C      0.99723540    -2.10706280     1.47744804
H      0.90661581     1.99381681    -0.00941638
H     -0.69959906     1.94590984    -0.74902119
H     -0.53005124     1.85040868     1.01303009
H     -1.01987999    -0.41613407    -0.00715971
H      0.45162844    -0.29691148    -0.96912871
H      2.88178980    -0.51307104     0.44108429
H      2.57077311     0.61386030     1.81004314
H      3.04050949    -2.17136601     2.64416357
H      0.54747706    -1.99061106     3.78878970
H      0.74798906    -3.04806550     1.00696013
      19
Molecule      17521 -1811.32177003   CCC12CC3C1N3C2
C     -0.05760519     1.54430328     0.06529321
C     -0.03026540     0.01068490     0.01665725
C      0.68286024    -0.52639491    -1.19874657
C      0.13487683    -0.30873873    -2.64333689
C      0.89817702    -1.57797321    -3.00811551
C      0.93348097    -2.04063723    -1.60281395
N      2.20465678    -1.62114122    -2.25561292
C      2.20062629    -0.36977236    -1.43030855
H      0.95565456     1.95988022     0.07971112
H     -0.57453534     1.95973023    -0.80596199
H     -0.57522152     1.89959349     0.96109800
H      0.45850881    -0.37642452     0.92060509
H     -1.05772695    -0.37594245     0.03588640
H     -0.94467365    -0.47822202    -2.69538106
H      0.38779669     0.62985870    -3.14924818
H      0.86045624    -2.15838085    -3.92050735
H      0.77604188    -2.99880163    -1.12446991
H      2.56429773     0.53121653    -1.93962520
H      2.79517711    -0.55197371    -0.53010173
      18
Molecule      17522 -1745.37805495   COC12CC3C(C1)C23
C      0.00435402     1.36759552     0.02224194
O      0.02102489    -0.04640149    -0.01952660
C     -1.23594627    -0.61525897     0.00000266
C     -2.15718181    -0.54928295     1.25957606
C     -2.69406125    -1.89506884     0.77450639
C     -2.73829018    -1.85024481    -0.76267734
C     -2.22781169    -0.47765153    -1.19866564
C     -1.45529855    -2.17805024    -0.03926705
H      1.04420217     1.70053684     0.00275663
H     -0.52250085     1.79407727    -0.84339499
H     -0.47240172     1.74201269     0.93946543
H     -1.56882538    -0.66441972     2.17426904
H     -2.84778221     0.29660938     1.35557269
H     -3.29413116    -2.60618553     1.32679449
H     -3.37029948    -2.52900368    -1.32003131
H     -2.92132005     0.37127460    -1.20551698
H     -1.69310141    -0.53842966    -2.15075645
H     -0.77754562    -3.01694403    -0.08322912
      17
Molecule      17523 -1618.73848648   COC12CC3C1N3C2
C     -0.01480418     1.37748381    -0.03439550
O      0.01551021    -0.03863630    -0.02996257
C      0.64413512    -0.57713366     1.07030954
C      2.17851874    -0.41658268     1.32390647
C      2.06275697    -1.76651610     2.02590542
C      0.81498688    -2.12316698     1.31484105
N      0.75269715    -1.84333880     2.77625925
C      0.07095206    -0.53316356     2.50422696
H      0.99779504     1.80456121    -0.05095496
H     -0.54369616     1.68243373    -0.93937313
H     -0.54815249     1.77473461     0.84096681
H      2.74054633    -0.50986947     0.39107380
H      2.52569091     0.45115388     1.89491997
H      2.85229786    -2.40982835     2.39100570
H      0.43953830    -3.01720398     0.83613076
H      0.35348651     0.29057223     3.17000941
H     -1.00948757    -0.69536388     2.53455511
      18
Molecule      17524 -1747.62077380   OCC12CC3C(C1)C23
O     -0.06837778     1.41319304     0.03995696
C      0.04066715    -0.00446938    -0.00825906
C     -1.35025083    -0.56763248     0.00647150
C     -2.26864653    -0.41975232     1.25537032
C     -2.94603628    -1.70090986     0.77748930
C     -2.98230753    -1.65166539    -0.75942255
C     -2.32625432    -0.34154041    -1.18574783
C     -1.73921331    -2.10759042    -0.03369724
H      0.81915794     1.78314289     0.03228236
H      0.56628016    -0.33380756    -0.92018886
H      0.60819944    -0.39098148     0.85478278
H     -1.71049555    -0.58597691     2.18190955
H     -2.85714047     0.50029201     1.33872477
H     -3.61796755    -2.34955942     1.32518233
H     -3.68028336    -2.26495143    -1.31522401
H     -2.91663380     0.58106307    -1.18224862
H     -1.81263150    -0.44730931    -2.14628977
H     -1.16347586    -3.02104638    -0.07655056
      17
Molecule      17525 -1630.04244206   OCC12CC3C(C1)N23
O     -0.03536616     1.39598828     0.04151428
C      0.02131671    -0.02313279    -0.01233243
C     -1.39308607    -0.52363382     0.00594018
C     -2.28277077    -0.42173242     1.26424084
C     -2.88161717    -1.71651274     0.74928479
C     -2.92037471    -1.66168674    -0.74471215
C     -2.34653563    -0.33153413    -1.19376380
N     -1.65118502    -2.06886822    -0.04407549
H      0.86501998     1.73305627     0.03149069
H      0.52113193    -0.37836371    -0.92747839
H      0.56719237    -0.44388079     0.84701263
H     -1.70038567    -0.59173226     2.17395415
H     -2.91572258     0.46236092     1.38535198
H     -3.41724423    -2.47655044     1.30724907
H     -3.48561799    -2.37983154    -1.32836112
H     -2.98322849     0.55785195    -1.21686242
H     -1.81235639    -0.43334572    -2.14241413
      16
Molecule      17526 -1557.51489763   OCC12CC3C(O1)C23
O     -0.01351869     1.43009690    -0.10807454
C      0.08008081     0.01896707    -0.02432913
C     -1.28273533    -0.58973759     0.12271260
C     -2.22575626    -0.37276191     1.33757356
C     -2.97963632    -1.58949179     0.80259018
C     -2.84119036    -1.47945492    -0.72534504
O     -2.15131606    -0.26561855    -1.01908018
C     -1.74340705    -2.09980079     0.06379547
H     -0.63800750     1.62107523    -0.81805461
H      0.57786198    -0.40995564    -0.90796043
H      0.69274626    -0.21070676     0.85380017
H     -1.72081269    -0.59712763     2.28066174
H     -2.73352281     0.59418428     1.39034765
H     -3.75885022    -2.17224421     1.27659623
H     -3.54011314    -1.87796133    -1.44835924
H     -1.23115105    -3.05098409     0.03213462
      17
Molecule      17527 -1622.14084282   OCC12CC3C1N3C2
O      0.50227481     0.37692746    -0.90368036
C     -0.13994542     0.33233700     0.36340521
C     -1.44368073    -0.39070864     0.20278103
C     -2.35643044    -0.69114602     1.42457503
C     -2.89772300    -1.85182990     0.59190066
C     -1.69102419    -1.88458425    -0.26583811
N     -2.98273745    -1.44351176    -0.85693948
C     -2.47804619    -0.03067608    -0.88049206
H      1.33814881     0.84126125    -0.80237077
H      0.48461956    -0.18630540     1.10896315
H     -0.33435513     1.34700242     0.75173344
H     -1.78654040    -1.06501454     2.28026094
H     -3.04018356     0.10104263     1.75018290
H     -3.54928594    -2.65995649     0.89645746
H     -1.06861918    -2.67451890    -0.66394383
H     -3.22376929     0.74093439    -0.65118038
H     -2.02259778     0.15877811    -1.85379984
      20
Molecule      17528 -1937.39657998   CC1C2CC3(CC3)C12
C     -0.02494327     1.55744436     0.01399750
C      0.09272092     0.04926354     0.07555049
C      1.34728759    -0.74200202    -0.18981277
C      2.60349335    -0.04864219     0.36489436
C      1.94336543    -0.05146785     1.75985294
C      2.63115010    -0.40744395     3.04254977
C      2.03806288     0.97293133     2.85533583
C      0.70586407    -0.73545230     1.20936346
H      0.84712248     2.05654063     0.44213792
H     -0.13254443     1.89845107    -1.02190888
H     -0.90454679     1.90133815     0.56959536
H     -0.78207053    -0.46162400    -0.32518784
H      1.36644223    -1.54715324    -0.91456145
H      3.48805328    -0.69015316     0.32450693
H      2.85761379     0.92430336    -0.07015281
H      2.12823482    -1.09068742     3.72031047
H      3.71244671    -0.50549824     3.03523868
H      2.72270565     1.80463110     2.72012550
H      1.13771176     1.22273536     3.40750665
H      0.16823728    -1.53053031     1.71487748
      18
Molecule      17529 -1752.76007635   CC1C2CC3(CO3)C12
C      0.01000625     1.56610978     0.09927846
C      0.11056306     0.05433159     0.09106782
C      1.34999814    -0.74234120    -0.20603606
C      2.61244298    -0.06832757     0.35672490
C      1.95660331    -0.13760382     1.74943148
C      2.60242506    -0.35064585     3.04256855
O      1.97795713     0.90088146     2.72125253
C      0.70762012    -0.78106532     1.19976603
H      0.87457905     2.03940253     0.56869725
H     -0.08051089     1.95525270    -0.92111773
H     -0.87581856     1.88568676     0.65820993
H     -0.77522109    -0.42842768    -0.31937768
H      1.36124218    -1.53370039    -0.94484269
H      3.50444581    -0.69595844     0.28559738
H      2.85033146     0.92982350    -0.02193573
H      2.10034725    -0.93702604     3.81212907
H      3.68967602    -0.32746163     3.11538419
H      0.15371087    -1.57800238     1.68217507
      19
Molecule      17530 -1813.68120564   CC1C2N1CC21CC1
C     -0.08161046     1.42835682    -0.01698701
C      0.02287015    -0.07402464    -0.10252837
C      0.80202843    -0.70532198    -1.19056488
N      1.35448124    -0.61943481     0.22974696
C      1.18362991    -2.11503384     0.33783957
C      0.71292679    -2.20931800    -1.11827183
C     -0.27833276    -3.13008817    -1.76840738
C      1.18569343    -3.18499643    -2.15010653
H      0.82647735     1.89951748    -0.40345871
H     -0.93612644     1.79293286    -0.59699668
H     -0.21042779     1.75020777     1.02147562
H     -0.84272304    -0.62104810     0.27396990
H      1.23816264    -0.13366973    -2.00582923
H      2.15030665    -2.59019573     0.52453599
H      0.47472339    -2.41752754     1.11764090
H     -0.68119876    -3.94526815    -1.17562000
H     -0.97903628    -2.70942341    -2.48263605
H      1.47319444    -2.80086335    -3.12398902
H      1.77198759    -4.03640776    -1.81805483
      18
Molecule      17531 -1689.51904455   CC1C2N1CC21CN1
C     -0.06878699     1.44003830    -0.01362837
C      0.02436984    -0.06410524    -0.08493866
C      0.76619081    -0.71278053    -1.19110744
N      1.35951709    -0.61843477     0.20952622
C      1.17614316    -2.11260059     0.34409758
C      0.66126627    -2.21561877    -1.09435387
C     -0.26431239    -3.13958789    -1.78428423
N      1.19247632    -3.18042225    -2.04708654
H      0.83159977     1.90122608    -0.42871652
H     -0.93656399     1.80373344    -0.57394448
H     -0.16805830     1.77202378     1.02473910
H     -0.83410740    -0.60042050     0.32183869
H      1.18050754    -0.15701017    -2.02909595
H      2.14161113    -2.60477329     0.47781423
H      0.49668276    -2.39973083     1.15389489
H     -0.65503195    -4.01277504    -1.26837731
H     -0.92507395    -2.72818825    -2.54385752
H      1.40138543    -2.72562930    -2.93343524
      17
Molecule      17532 -1626.87665679   CC1C2N1CC21CO1
C     -0.04640599     1.45093117    -0.01714896
C      0.03170989    -0.05422952    -0.08285065
C      0.76373439    -0.71314979    -1.19063823
N      1.35901767    -0.62408379     0.21222509
C      1.15404161    -2.11373930     0.35635465
C      0.62798621    -2.21091942    -1.07830701
C     -0.22728417    -3.16676284    -1.78320060
O      1.18981807    -3.10121948    -2.02033772
H      0.85903409     1.90153010    -0.43245977
H     -0.90945153     1.82036944    -0.58069640
H     -0.14486856     1.78679030     1.01997619
H     -0.83309168    -0.57823895     0.32731647
H      1.18455504    -0.17776708    -2.03585539
H      2.11546322    -2.61919911     0.47161629
H      0.48486807    -2.39425761     1.17664475
H     -0.57108421    -4.06657735    -1.27462195
H     -0.85428689    -2.82917932    -2.60751031
      18
Molecule      17533 -1746.69143227   CC1C2OC3(CC3)C12
C     -0.00391639     1.55873073    -0.00752746
C      0.08204495     0.05111394     0.06158339
C      1.35487378    -0.72135872    -0.10837602
O      2.48436607    -0.00733666     0.41656032
C      1.91284533    -0.08901971     1.73509106
C      2.75039400    -0.47128160     2.90828290
C      2.17970667     0.93785336     2.78286192
C      0.64997317    -0.74183352     1.23311777
H      0.93651971     2.01532964     0.30702637
H     -0.20784132     1.88450498    -1.03320231
H     -0.80594939     1.94184511     0.63208556
H     -0.76417742    -0.47526454    -0.37856725
H      1.55249760    -1.48890176    -0.84760517
H      2.32616438    -1.14008648     3.65049923
H      3.81353471    -0.59635869     2.73463567
H      2.87545278     1.73075850     2.52983373
H      1.37066623     1.23594903     3.44130824
H      0.11412683    -1.53592481     1.73618501
      19
Molecule      17534 -1808.34737515   CN1C2CC3(CC3)C12
C     -0.11520407     1.51174442    -0.05151737
N      0.09487530     0.07728290     0.07520090
C      1.37702311    -0.55362134    -0.14340317
C      2.57506746     0.27437168     0.37634371
C      1.90019321     0.28750923     1.76325471
C      2.58652868     0.04622638     3.07377112
C      1.88445143     1.36065617     2.81460837
C      0.73205242    -0.52909523     1.22529919
H      0.69874966     2.13819958     0.33619462
H     -0.26208994     1.75095506    -1.10959382
H     -1.03127801     1.77845386     0.48499895
H      1.43999501    -1.36099593    -0.86514449
H      3.50473907    -0.30070530     0.37029872
H      2.75220986     1.23765017    -0.11300652
H      2.12717323    -0.64971012     3.76950176
H      3.67178625     0.03965618     3.09086268
H      2.49942276     2.24041692     2.65183154
H      0.95540759     1.55864956     3.33970351
H      0.20138081    -1.30667949     1.76670527
      18
Molecule      17535 -1684.22537467   CN1C2CC3(CN3)C12
C     -0.09383178     1.52761767    -0.01762482
N      0.10435850     0.08833904     0.08067758
C      1.37472413    -0.55804701    -0.14830964
C      2.58244642     0.25149271     0.37629269
C      1.90936997     0.23640057     1.76525673
C      2.58750688     0.06483626     3.06545204
N      1.81815729     1.29459436     2.77201513
C      0.72588147    -0.54817400     1.22171219
H      0.73709802     2.14214686     0.35135121
H     -0.27356383     1.78254295    -1.06693361
H     -0.98564637     1.79383138     0.55672329
H      1.42964359    -1.35946157    -0.87671524
H      3.51376468    -0.32002338     0.35337793
H      2.75348666     1.22697689    -0.09085612
H      2.15061344    -0.57095833     3.83171629
H      3.67350158     0.11667121     3.08662183
H      2.45699121     2.05161902     2.53739331
H      0.18105890    -1.32351041     1.75029766
      17
Molecule      17536 -1622.53805632   CN1C2CC3(CO3)C12
C     -0.08249589     1.53549468     0.03747707
N      0.11149553     0.09056307     0.09164997
C      1.37815062    -0.55049432    -0.15904415
C      2.58658091     0.25188795     0.37128754
C      1.92140970     0.19790394     1.76036520
C      2.55646029     0.09660172     3.07253372
O      1.83364734     1.27379577     2.68385155
C      0.73349618    -0.57593036     1.21686874
H      0.73128407     2.13491216     0.46365880
H     -0.22292964     1.82669804    -1.00818731
H     -0.99859853     1.77798972     0.58372871
H      1.42664266    -1.34261368    -0.89758916
H      3.52153899    -0.31260980     0.33436444
H      2.74873539     1.24243172    -0.06137796
H      2.09057296    -0.49712138     3.85880060
H      3.63564494     0.21731427     3.16039364
H      0.18737543    -1.35985726     1.73120336
      18
Molecule      17537 -1750.80538435   OC1C2CC3(CC3)C12
O     -0.03293166     1.41466657     0.09908051
C     -0.07433492     0.01559241     0.07368649
C     -0.44298600    -0.82357915     1.26210245
C     -1.54346703    -0.13379884     2.08197183
C     -2.42080739    -0.09844536     0.81273329
C     -3.88399462    -0.39330660     0.75068444
C     -3.37854046     0.97911448     0.35771482
C     -1.34062568    -0.78103421    -0.00500317
H     -0.93550733     1.73644762     0.00657319
H      0.74792580    -0.38653001    -0.51356512
H      0.18926833    -1.62729605     1.61997088
H     -1.96537576    -0.77458860     2.85985587
H     -1.26484974     0.83066361     2.51826511
H     -4.24295067    -1.04746425    -0.03780966
H     -4.42600901    -0.48563997     1.68659962
H     -3.58136261     1.80447181     1.03318146
H     -3.40556291     1.24434909    -0.69512669
H     -1.51920057    -1.53674454    -0.76257874
      17
Molecule      17538 -1628.90664992   OC1C2CC3(CN3)C12
O     -0.21076344     1.44147046     0.13958210
C     -0.12182985     0.04646127     0.07847272
C     -0.42034952    -0.81485698     1.27095063
C     -1.54414902    -0.19218275     2.11339725
C     -2.42331806    -0.17772846     0.84834062
C     -3.88344226    -0.33530240     0.74119913
N     -3.23618681     0.93804860     0.34196026
C     -1.33659183    -0.82778421     0.02016576
H     -1.00980374     1.69773547    -0.33550321
H      0.71563691    -0.30609997    -0.52286466
H      0.26428493    -1.57981825     1.61520841
H     -1.92576200    -0.86621933     2.88432193
H     -1.31544147     0.78271148     2.55418292
H     -4.31303304    -0.90534198    -0.07876326
H     -4.46805511    -0.35265869     1.65775808
H     -3.36354535     1.62495294     1.08228649
H     -1.48677522    -1.58818423    -0.73710719
      16
Molecule      17539 -1566.77254483   OC1C2CC3(CO3)C12
O     -0.15936105     1.43213771     0.17523499
C     -0.11047427     0.03691494     0.09436370
C     -0.42690977    -0.82377802     1.27718436
C     -1.53738626    -0.17021552     2.11562690
C     -2.42239656    -0.18583343     0.85721149
C     -3.87117144    -0.31525243     0.73514828
O     -3.20883805     0.91489153     0.40212983
C     -1.34184185    -0.81931988     0.01783362
H     -0.95399195     1.73239186    -0.27803361
H      0.71600703    -0.32766414    -0.51464544
H      0.23349549    -1.61002185     1.61942301
H     -1.92225688    -0.81422577     2.90951401
H     -1.30402518     0.81924018     2.51444787
H     -4.30037464    -0.85774458    -0.10704732
H     -4.49399607    -0.28000403     1.62834303
H     -1.48983313    -1.56680930    -0.75279500
      16
Molecule      17540 -1559.56936363   OC1C2OC3(CC3)C12
O     -0.02745068     1.40350969     0.02081577
C     -0.06958456     0.01561538     0.00354781
C     -0.51772422    -0.77337016     1.18541302
O     -1.51676513    -0.01662357     1.89489210
C     -2.40183811    -0.12445830     0.75656909
C     -3.83907645    -0.47221870     0.93601323
C     -3.42454811     0.91389316     0.45074761
C     -1.35614876    -0.79623497    -0.09256234
H     -0.48151272     1.67342059     0.83077555
H      0.75799923    -0.40879112    -0.55804162
H      0.02464796    -1.52877173     1.74234329
H     -4.29573524    -1.15812894     0.22983289
H     -4.20262547    -0.55535256     1.95429858
H     -3.52688574     1.73173810     1.15635426
H     -3.59658953     1.18378246    -0.58547476
H     -1.53186369    -1.58039200    -0.81721454
      18
Molecule      17541 -1774.04519754   C1C2CC3(CO3)CC12
C      0.00160767     1.49363947     0.00650360
C      1.32251247     0.76314312    -0.00453007
C      2.00926983     0.55842589     1.33864680
C      0.90150512     0.01670494     2.24019572
C      1.05735898    -0.22534177     3.67492366
O      0.36121876     0.93370549     3.20841382
C     -0.11078698    -0.70822555     1.35524786
C      0.01884301    -0.01574480     0.00567935
H     -0.30040414     2.01099722     0.91149991
H     -0.29958857     1.98573839    -0.91178103
H      1.93496791     0.81279045    -0.89758030
H      2.81357369    -0.18151630     1.23890820
H      2.43992274     1.46864652     1.76699021
H      0.43950003    -0.97557704     4.16833046
H      2.01642650    -0.03342575     4.15597534
H      0.15852262    -1.76780565     1.25969885
H     -1.11138732    -0.65312240     1.79479768
H     -0.32537589    -0.53766760    -0.87987995
      20
Molecule      17542 -1959.11091765   C1CC11CC2CC2C1
C     -0.62616183     1.09749168     0.01350072
C      0.88071153     1.19262209    -0.00030749
C      0.21854675    -0.15566435    -0.00100055
C      0.25788885    -1.07441087     1.22433321
C     -0.39848688    -2.36434636     0.75160419
C     -1.70628288    -2.24896652     0.00643488
C     -0.41287508    -2.35650104    -0.76457281
C      0.23453646    -1.06167847    -1.23630139
H     -1.14497665     1.35681634     0.93124024
H     -1.16227429     1.36624902    -0.89149481
H      1.36312006     1.52619770    -0.91372943
H      1.38040121     1.51677431     0.90719782
H      1.29640937    -1.28232470     1.51508981
H     -0.23652241    -0.62462652     2.09330027
H     -0.20067816    -3.27646803     1.30382606
H     -2.35272531    -3.12003844     0.00806112
H     -2.23701101    -1.30264077     0.01636846
H     -0.22567156    -3.26284082    -1.32985706
H     -0.27623367    -0.60297537    -2.09102810
H      1.26733134    -1.26647010    -1.54885115
      18
Molecule      17543 -1768.06001222   C1CC11CC2CC2O1
C     -0.47514802     1.10486052    -0.15929811
C      1.03191474     1.11803980     0.04026788
C      0.28736386    -0.17285392     0.08254947
C      0.08736725    -1.02927661     1.33357768
C     -0.43939889    -2.33684206     0.76275060
C     -1.58125899    -2.24547351    -0.23739962
C     -0.15133473    -2.26141372    -0.71066363
O      0.47167840    -1.04009682    -1.02186133
H     -1.10700152     1.49548473     0.63234568
H     -0.84033293     1.27361438    -1.16616041
H      1.64838255     1.29841832    -0.83314854
H      1.43188164     1.51208464     0.96862349
H      1.04177714    -1.21057932     1.84204387
H     -0.58869731    -0.54952059     2.04766999
H     -0.30294725    -3.24968179     1.33005197
H     -2.16465774    -3.14559810    -0.39985698
H     -2.14521345    -1.32215084    -0.31215703
H      0.24012248    -3.07863590    -1.30399439
      19
Molecule      17544 -1831.63738909   C1C2CC3(CC3)CN12
C      0.05973273     1.48023851     0.73512463
C      1.21249969     0.85342081     0.03898714
C      2.17164738     0.01464044     0.87063650
C      1.23627217    -0.86412809     1.70008055
C      1.73242516    -1.99449132     2.55450712
C      1.18337333    -0.74758548     3.20525162
C     -0.04380286    -0.97661820     0.86620872
N     -0.12431623     0.21713847     0.00296012
H      0.04293678     1.46213111     1.82183808
H     -0.44162239     2.33380082     0.28800923
H      1.57028846     1.27305198    -0.89700709
H      2.79402906    -0.59519899     0.20352229
H      2.84611948     0.61658296     1.48839694
H      1.13528683    -2.90010476     2.60011283
H      2.80257586    -2.16886914     2.60348558
H      1.88302941    -0.07554257     3.69263604
H      0.21467893    -0.81067953     3.69179446
H      0.00094049    -1.85067645     0.20456182
H     -0.94706750    -1.06910527     1.47904190
      18
Molecule      17545 -1773.74085544   C1CC11CC2OC2C1
C     -0.49351317     1.21489020     0.01297417
C      1.01640660     1.18874837    -0.00160167
C      0.24055702    -0.09975755    -0.00089947
C      0.19545473    -1.01311756     1.23042532
C     -0.52604726    -2.24983622     0.72997199
O     -1.73134484    -1.96264204     0.00827230
C     -0.54010232    -2.24219056    -0.73930147
C      0.17181745    -1.00025982    -1.24057012
H     -0.99241234     1.51097403     0.92999534
H     -1.00981839     1.52046951    -0.89120762
H      1.52595647     1.47833403    -0.91522182
H      1.54337088     1.46883797     0.90507406
H      1.20369735    -1.30132895     1.55846418
H     -0.30636400    -0.54337289     2.08276152
H     -0.54003266    -3.16472746     1.31729796
H     -0.56541160    -3.15092135    -1.33574186
H     -0.34616706    -0.52172345    -2.07821840
H      1.17357136    -1.28494274    -1.59081785
      18
Molecule      17546 -1707.49970088   C1NC11CC2CN2C1
C     -0.61321680     1.20587070    -0.00734494
N      0.86070207     1.13727883     0.04669477
C      0.08695302    -0.10413143     0.00345097
C      0.11128983    -1.03558406     1.21399454
C     -0.48798676    -2.32222460     0.67292567
C     -1.74121632    -2.22067115    -0.11842642
N     -0.44712915    -2.32822104    -0.81080194
C      0.10061822    -1.02587652    -1.22200309
H     -1.08311449     1.58181893     0.89836061
H     -1.08837538     1.52914129    -0.93103731
H      1.25124437     1.33754300    -0.87198858
H      1.14603457    -1.20431150     1.53340880
H     -0.43551812    -0.62861881     2.06955257
H     -0.23448151    -3.25905867     1.16034108
H     -2.38279073    -3.08970875    -0.23060287
H     -2.26399855    -1.26695729    -0.13339444
H     -0.46048778    -0.61946154    -2.07048431
H      1.13415055    -1.19430587    -1.55235453
      17
Molecule      17547 -1644.86547074   C1OC11CC2CN2C1
C     -0.63709070     1.26129158     0.00734485
O      0.78788927     1.11693551    -0.00862063
C     -0.00421726    -0.06421607    -0.00024308
C      0.05654618    -0.98536687     1.21779080
C     -0.44220041    -2.31163272     0.67465570
C     -1.69830719    -2.30208526    -0.11868190
N     -0.39977246    -2.31564562    -0.80950096
C      0.04675662    -0.97926205    -1.22964688
H     -1.05477323     1.65895625     0.93217554
H     -1.07556999     1.65893995    -0.90783322
H      1.09734006    -1.07552464     1.54938328
H     -0.53001468    -0.61158686     2.06178397
H     -0.12031983    -3.22655442     1.16291436
H     -2.27733246    -3.21421434    -0.22879663
H     -2.28970920    -1.38839965    -0.13553753
H     -0.55866463    -0.61157138    -2.06362670
H      1.08437939    -1.05537476    -1.57479331
      17
Molecule      17548 -1649.69603863   C1OC11CC2NC2C1
C     -0.67418229     1.25029733     0.01501954
O      0.75867274     1.19800480     0.00070795
C      0.03632418    -0.03072068     0.00136208
C      0.14516539    -0.92953243     1.23862441
C     -0.30423583    -2.28664099     0.73649730
N     -1.59064004    -2.23153015     0.00579705
C     -0.31880399    -2.27886803    -0.75050136
C      0.12081134    -0.91653841    -1.24712334
H     -1.11912872     1.61262629     0.94119193
H     -1.13715183     1.62224247    -0.89841954
H      1.19185311    -0.97774303     1.56297855
H     -0.45157192    -0.55725089     2.07612639
H     -0.05833215    -3.18104004     1.29927362
H     -2.01195309    -3.15723258     0.00508511
H     -0.08406450    -3.16730992    -1.32730624
H     -0.49218245    -0.53558386    -2.06883549
H      1.16093819    -0.96124829    -1.59240889
      16
Molecule      17549 -1587.85937302   C1OC11CC2OC2C1
C     -0.58212105     1.31140069     0.01444479
O      0.84397139     1.16487340    -0.00032278
C      0.04457418    -0.01363531     0.00135501
C      0.09853521    -0.91616236     1.24020496
C     -0.40045060    -2.25044304     0.72961290
O     -1.63631753    -2.15704437     0.00662913
C     -0.41489164    -2.24273787    -0.74141729
C      0.07411139    -0.90313100    -1.24770216
H     -1.00151746     1.70288177     0.94061890
H     -1.01958003     1.71251391    -0.89916728
H      1.13550296    -1.01190624     1.58521092
H     -0.49639150    -0.52547962     2.07054594
H     -0.26748514    -3.15732683     1.31340037
H     -0.29350700    -3.14344403    -1.33716881
H     -0.53696046    -0.50383233    -2.06206605
H      1.10409688    -0.99514892    -1.61398180
      20
Molecule      17550 -1940.63139129   CC12CC1CC21CC1
C     -0.02615675     1.55946969     0.04123186
C      0.04960419     0.06072055    -0.00356990
C     -0.87130882    -0.84221968     0.77712885
C      0.61300158    -0.94196403     1.01316139
C      1.27499117    -1.75509343    -0.10794526
C      0.68059605    -0.75687873    -1.12497270
C      0.12389644    -1.03479353    -2.49130120
C      1.38708204    -0.21374973    -2.32875224
H      0.94144833     2.01717051    -0.19332737
H     -0.76008752     1.94774824    -0.67646144
H     -0.32900324     1.90662210     1.03455562
H     -1.43472666    -0.35553243     1.56804291
H     -1.40521227    -1.65163450     0.28332646
H      1.05006079    -0.74452013     1.98494157
H      2.36765087    -1.71701350    -0.07882789
H      0.95926252    -2.80132729    -0.19398124
H      0.21744573    -2.04111248    -2.88742086
H     -0.78254709    -0.52002114    -2.79506691
H      1.32616021     0.85208492    -2.52617859
H      2.33330774    -0.66308098    -2.61474299
      18
Molecule      17551 -1755.14774988   CC12CC1CC21CO1
C     -0.03744512     1.53675707    -0.03215099
C      0.02795893     0.03826011    -0.00105806
C     -0.85472510    -0.84055762     0.85200272
C      0.63601339    -0.93974550     1.01994628
C      1.23084316    -1.80023750    -0.10701342
C      0.60205163    -0.82045049    -1.11518266
C      0.18346457    -0.97794888    -2.50880982
O      1.37580452    -0.25149877    -2.15704569
H      0.89529383     1.96055385    -0.41659434
H     -0.85181453     1.88801132    -0.67732796
H     -0.21400901     1.94187319     0.96936405
H     -1.38352045    -0.31952784     1.64469737
H     -1.41519320    -1.66463193     0.41456624
H      1.12620435    -0.71448532     1.95913210
H      2.32095749    -1.74854532    -0.16389901
H      0.91453635    -2.84798720    -0.14535082
H      0.35325206    -1.92151892    -3.02629429
H     -0.62985328    -0.37195688    -2.90681701
      18
Molecule      17552 -1748.65114434   CC12CC1OC21CC1
C     -0.05685765     1.58787286     0.05615906
C      0.02085177     0.09143943     0.00303470
C     -0.87052447    -0.85205458     0.79878659
C      0.61956663    -0.94256100     0.93003023
O      1.17749813    -1.70749506    -0.14675806
C      0.68868953    -0.72857929    -1.08110376
C      0.26993180    -1.09488620    -2.46403122
C      1.53267997    -0.27201972    -2.22205678
H      0.90420876     2.04653911    -0.19996093
H     -0.81136517     1.97552416    -0.63934850
H     -0.33483696     1.92872155     1.05834020
H     -1.38675904    -0.38358823     1.63213372
H     -1.41268572    -1.65721586     0.31071447
H      1.19132273    -0.87119179     1.84790947
H      0.40155776    -2.12981615    -2.76031700
H     -0.59658720    -0.60387679    -2.89506326
H      1.52338602     0.77973385    -2.48979693
H      2.48753894    -0.76831255    -2.35689104
      19
Molecule      17553 -1815.12071236   CC12CN1CC21CC1
C      0.05938735     1.54540745     0.08857446
C     -0.02155739     0.05429741    -0.04607613
C     -0.91268538    -0.80693290     0.76212769
N      0.54415509    -0.90837152     0.99468122
C      1.06779623    -1.76364050    -0.13118103
C      0.56295946    -0.76739543    -1.17920269
C      0.01945899    -0.99893244    -2.55886705
C      1.32329201    -0.25501356    -2.36264626
H      1.06435109     1.91036648    -0.14753858
H     -0.64866834     2.04042739    -0.58713622
H     -0.18240069     1.85121402     1.11043974
H     -1.44041769    -0.34932908     1.59410012
H     -1.43279949    -1.64364995     0.29887567
H      2.15715966    -1.83349370    -0.07195245
H      0.64126189    -2.77351755    -0.14754359
H      0.06112746    -2.00691379    -2.95930083
H     -0.85064450    -0.43051504    -2.87239174
H      1.32935018     0.81464084    -2.54757777
H      2.24835184    -0.75607215    -2.63104184
      18
Molecule      17554 -1691.06209033   CC12CN1CC21CN1
C      0.03968507     1.53635469     0.05395292
C     -0.03720379     0.04227124    -0.04536939
C     -0.90512638    -0.81452462     0.79417602
N      0.55614008    -0.90021805     0.99471630
C      1.06075971    -1.77545922    -0.12776994
C      0.52478197    -0.79950735    -1.17688852
C      0.02923278    -0.96081954    -2.56040927
N      1.33695360    -0.32177626    -2.28706450
H      1.03417880     1.90424657    -0.22171459
H     -0.69682720     2.01578753    -0.60224405
H     -0.16411369     1.86020610     1.07831027
H     -1.42159323    -0.34754465     1.62815484
H     -1.42865860    -1.66100821     0.35322833
H      2.15176672    -1.81780715    -0.11597285
H      0.64993582    -2.79068972    -0.11228314
H      0.09105975    -1.92550326    -3.05715233
H     -0.80233433    -0.33784730    -2.88234525
H      1.25829874     0.68898248    -2.37954078
      17
Molecule      17555 -1628.85142909   CC12CN1CC21CO1
C      0.04138021     1.52896942     0.01859062
C     -0.04973177     0.03535390    -0.04005998
C     -0.88707158    -0.81380776     0.83751877
N      0.57844893    -0.90439575     0.98977468
C      1.03800708    -1.79540957    -0.13849237
C      0.47290249    -0.82227940    -1.17383586
C      0.05679161    -0.94469263    -2.57130374
O      1.27974454    -0.28266132    -2.20260218
H      0.99583304     1.87468203    -0.38846032
H     -0.76229783     1.99309332    -0.56473271
H     -0.04552181     1.87538530     1.05210769
H     -1.37405619    -0.33393696     1.68165415
H     -1.43016525    -1.66355368     0.42662025
H      2.12899451    -1.83631934    -0.17040338
H      0.62902384    -2.81054396    -0.09994643
H      0.18230678    -1.89174038    -3.09460553
H     -0.72386613    -0.29554827    -2.96624981
      19
Molecule      17556 -1814.88602382   CC12NC1CC21CC1
C     -0.05960275     1.55531941     0.04919479
C      0.10891009     0.06932445    -0.00255838
N     -0.82202971    -0.85746913     0.70289716
C      0.63758946    -0.91286493     0.98756584
C      1.25998988    -1.77787117    -0.11669080
C      0.69839252    -0.75838104    -1.13842150
C      0.12225372    -1.00414646    -2.49674898
C      1.41538176    -0.22931565    -2.34405597
H      0.84869847     2.06744247    -0.28531601
H     -0.88651349     1.88748579    -0.59047430
H     -0.27609348     1.88876989     1.07003179
H     -1.24403518    -0.32033339     1.46227962
H      1.01068962    -0.75334987     1.99237388
H      2.35311952    -1.79024992    -0.08985651
H      0.87632265    -2.79998412    -0.17833322
H      0.17463125    -2.01161060    -2.89657854
H     -0.77155815    -0.45912907    -2.78279871
H      1.39245000     0.83976614    -2.53247306
H      2.34294295    -0.71015799    -2.63930144
      18
Molecule      17557 -1690.80481145   CC12NC1CC21CN1
C     -0.06956615     1.54431144     0.01935516
C      0.09749198     0.05747244    -0.00220451
N     -0.81670943    -0.86156878     0.73450296
C      0.64768060    -0.90944706     0.99236425
C      1.24714350    -1.79432310    -0.10992479
C      0.66064255    -0.79627010    -1.13502369
C      0.13124591    -0.98136038    -2.49739243
N      1.43491826    -0.30832512    -2.27144780
H      0.82965694     2.05174257    -0.34752926
H     -0.91463859     1.86363150    -0.60278792
H     -0.25583403     1.90030165     1.03822263
H     -1.23036051    -0.31329881     1.49049535
H      1.04075238    -0.72932939     1.98575040
H      2.33924041    -1.78347205    -0.13261195
H      0.87518167    -2.82113111    -0.14326599
H      0.20154257    -1.95038178    -2.98375895
H     -0.72223843    -0.38151601    -2.80415387
H      1.32320710     0.69871157    -2.37131712
      17
Molecule      17558 -1629.04156446   CC12NC1CC21CO1
C     -0.05454066     1.53877877    -0.01386628
C      0.09111577     0.05131558     0.00126461
N     -0.80764095    -0.85762312     0.76855857
C      0.66045768    -0.91066104     0.99325426
C      1.22429171    -1.81656237    -0.11233994
C      0.61993596    -0.82241337    -1.12928932
C      0.17067090    -0.96923931    -2.50931949
O      1.39310194    -0.27702353    -2.18220089
H      0.81400872     2.00098133    -0.49235489
H     -0.94656502     1.84562045    -0.57270628
H     -0.14228096     1.93651106     1.00275951
H     -1.20444311    -0.29718182     1.52430544
H      1.08147465    -0.72294199     1.97327828
H      2.31554383    -1.80513211    -0.16886709
H      0.85131251    -2.84322116    -0.12524641
H      0.30284012    -1.91986517    -3.02363669
H     -0.63211468    -0.34099182    -2.89240007
      18
Molecule      17559 -1754.32571247   CC12OC1CC21CC1
C     -0.10727614     1.53974100     0.05937305
C      0.13362674     0.06792227    -0.00776980
O     -0.77301018    -0.80445251     0.69840493
C      0.62984592    -0.91780407     0.97161698
C      1.24049970    -1.80019389    -0.13086798
C      0.70686572    -0.76310643    -1.15122819
C      0.12185032    -0.97986532    -2.51184758
C      1.43497031    -0.24239833    -2.35461236
H      0.78575812     2.09677780    -0.24116206
H     -0.92845595     1.83355789    -0.60496229
H     -0.37763886     1.83148138     1.07743581
H      0.94830321    -0.79526040     2.00099847
H      2.33304785    -1.84200165    -0.09793696
H      0.83101762    -2.81211242    -0.18958306
H      0.14741449    -1.98497315    -2.91997053
H     -0.75768677    -0.40918710    -2.79204220
H      1.44142068     0.82897529    -2.53024398
H      2.34782474    -0.74584376    -2.65707411
      17
Molecule      17560 -1629.91505764   CC12OC1CC21CN1
C     -0.11472018     1.53185190     0.03410313
C      0.12226504     0.05830122    -0.00665873
O     -0.76661177    -0.80678979     0.72613427
C      0.64332501    -0.91338549     0.97490095
C      1.22947022    -1.81482316    -0.12499814
C      0.66848352    -0.79882383    -1.14905766
C      0.12960196    -0.95893542    -2.51195951
N      1.45116807    -0.32578375    -2.28573402
H      0.77053623     2.08310326    -0.30035100
H     -0.95526836     1.81336311    -0.61091206
H     -0.35332856     1.84631835     1.05320582
H      0.98018724    -0.77015426     1.99544093
H      2.32195198    -1.83382895    -0.14340239
H      0.83165775    -2.83178361    -0.15365751
H      0.17090686    -1.92727926    -3.00285125
H     -0.70764490    -0.33363556    -2.81266560
H      1.37099946     0.68495669    -2.37783590
      16
Molecule      17561 -1567.63348782   CC12OC1CC21CO1
C     -0.09331168     1.53115277     0.00855383
C      0.11756798     0.05548820    -0.00305599
O     -0.76034096    -0.80285991     0.74986602
C      0.65257563    -0.91535926     0.97465872
C      1.20845015    -1.83458616    -0.12683913
C      0.62995394    -0.82315493    -1.14460666
C      0.16838012    -0.95416268    -2.52278372
O      1.41071323    -0.29786854    -2.20097161
H      0.76659902     2.03778589    -0.43904152
H     -0.98341972     1.80124415    -0.57067325
H     -0.23090061     1.89199002     1.03100252
H      1.01070620    -0.76663256     1.98671599
H      2.30052114    -1.84979915    -0.17579487
H      0.81320444    -2.85264674    -0.13649854
H      0.27074637    -1.90826859    -3.03720597
H     -0.61834770    -0.30287135    -2.90049556
      18
Molecule      17562 -1754.08161129   OC12CC1CC21CC1
O     -0.09106855     1.41155520     0.00046386
C      0.05603350     0.03873557    -0.00116616
C     -0.84768831    -0.80892972     0.82713352
C      0.65121985    -0.93901598     1.02674491
C      1.26103093    -1.77293127    -0.11029889
C      0.67099985    -0.76956589    -1.12792489
C      0.12813520    -1.00145805    -2.50580177
C      1.38541858    -0.17921799    -2.30641556
H      0.77447343     1.80120983    -0.16924123
H     -1.35634346    -0.26438031     1.61646140
H     -1.42634064    -1.61793959     0.38538391
H      1.11123521    -0.74626090     1.98777167
H      2.35469141    -1.77799889    -0.10669896
H      0.90150765    -2.80516769    -0.18797160
H      0.23353452    -1.99182320    -2.93708886
H     -0.77889503    -0.47997158    -2.79474526
H      1.30892768     0.89285504    -2.46465499
H      2.33748657    -0.60788051    -2.60350020
      17
Molecule      17563 -1630.05812980   OC12CC1CC21CN1
O     -0.10012187     1.39951407    -0.03883240
C      0.04233534     0.02477399    -0.00375932
C     -0.84331128    -0.81607402     0.85596936
C      0.65897275    -0.93064022     1.02749657
C      1.25289259    -1.78571067    -0.10616412
C      0.63543285    -0.80673319    -1.12698430
C      0.13994979    -0.97659917    -2.50638213
N      1.40183416    -0.24159720    -2.23335300
H      0.77941105     1.79414176    -0.05083725
H     -1.34498125    -0.25983604     1.64156548
H     -1.42248959    -1.63633018     0.43712019
H      1.13717926    -0.71329141     1.97426194
H      2.34436884    -1.76237749    -0.14766377
H      0.90923166    -2.82425567    -0.15269612
H      0.27451662    -1.92194965    -3.02514950
H     -0.73597446    -0.40875409    -2.81051067
H      1.21323391     0.75897941    -2.28915610
      16
Molecule      17564 -1568.55278919   OC12CC1CC21CO1
O     -0.12634071     1.36463959    -0.09011780
C      0.00661553     0.00189398     0.00857504
C     -0.82474158    -0.80773660     0.94157731
C      0.68236926    -0.93856622     1.03807743
C      1.19518638    -1.83436096    -0.10441996
C      0.57549729    -0.84155574    -1.10562761
C      0.22967193    -0.89179466    -2.52471843
O      1.39577534    -0.17641167    -2.06313333
H      0.60667399     1.66820671    -0.64278419
H     -1.27472216    -0.21769869     1.73445446
H     -1.44181900    -1.63454239     0.59321549
H      1.21856032    -0.71034374     1.94982474
H      2.28326503    -1.85088906    -0.20122846
H      0.81137844    -2.85973059    -0.12449858
H      0.44447058    -1.78604771    -3.10760632
H     -0.57575754    -0.26678425    -2.90736082
      16
Molecule      17565 -1560.59157656   OC12CC1OC21CC1
O     -0.10196446     1.44589240     0.02946252
C      0.03477067     0.07668204     0.01059290
C     -0.85408426    -0.81632928     0.83038203
C      0.64590473    -0.95025219     0.94457980
O      1.17161057    -1.71630092    -0.15019278
C      0.68595672    -0.73660283    -1.08462074
C      0.26523469    -1.07415830    -2.47114632
C      1.52320654    -0.24751431    -2.21954481
H      0.77190789     1.83518027    -0.09358997
H     -1.31846822    -0.30362897     1.66781473
H     -1.44433588    -1.60614675     0.37366802
H      1.22358188    -0.90368741     1.85909038
H      0.40518139    -2.10057306    -2.79200718
H     -0.60817095    -0.57938963    -2.88304758
H      1.49662971     0.81058217    -2.46202053
H      2.48201475    -0.73000715    -2.37369636
      20
Molecule      17566 -1945.01015237   CC12CC(C1)C1CC21
C     -0.03027415     1.52379457     0.04147459
C      0.03621557     0.01334798     0.05865562
C      0.89530127    -0.81560017    -0.97111316
C      0.72434436    -1.93105045     0.11665895
C      0.83532961    -0.77121444     1.14047440
C     -0.79006447    -2.19550073    -0.00055784
C     -1.73608054    -1.69478795     1.06392103
C     -1.29749813    -0.76620838    -0.04317960
H      0.97006620     1.96856618     0.06888662
H     -0.53242670     1.88756529    -0.86282258
H     -0.59041419     1.90328053     0.90368289
H      0.45990085    -1.00101785    -1.95789512
H      1.92290131    -0.45108371    -1.06816664
H      1.38489254    -2.79710314     0.16490096
H      1.86090062    -0.40160619     1.21480310
H      0.42532818    -0.88476759     2.14535308
H     -1.12914976    -2.94958100    -0.70203232
H     -2.75602257    -2.05961242     0.98396773
H     -1.41664135    -1.55206327     2.08927612
H     -2.02379889    -0.43042024    -0.77603286
      19
Molecule      17567 -1819.99144086   CC12CC(C1)C1CN21
C     -0.04412733     1.52254126     0.02663946
C      0.07744192     0.02120487     0.06597511
C      0.90920431    -0.82102936    -0.95966170
C      0.72372456    -1.91695872     0.14982505
C      0.88416442    -0.74893547     1.15484905
C     -0.79683715    -2.09100537     0.03951685
C     -1.70053256    -1.49349902     1.05525380
N     -1.25172295    -0.67909935    -0.08987117
H      0.94148663     1.99778804     0.04565889
H     -0.56841439     1.83985253    -0.87997345
H     -0.61463642     1.88933001     0.88705203
H      0.44448623    -0.99831801    -1.93284378
H      1.94134038    -0.48079665    -1.07197004
H      1.33842067    -2.81530913     0.19589682
H      1.91619815    -0.39564755     1.19514652
H      0.50328823    -0.83971867     2.17293920
H     -1.18238305    -2.80546262    -0.68378817
H     -2.75727872    -1.74273206     1.00377998
H     -1.35314801    -1.27969950     2.05927064
      19
Molecule      17568 -1820.98729838   CC12CC(C1)C1NC21
C     -0.03989318     1.52152055     0.04346854
C      0.03108344     0.01180395     0.05018680
C      0.91313649    -0.81245443    -0.96415407
C      0.71618694    -1.93760110     0.10990863
C      0.78346421    -0.79119834     1.15409826
C     -0.79972265    -2.17634371    -0.04501101
N     -1.63906999    -1.65233184     1.06253096
C     -1.29067579    -0.78340296    -0.09003660
H      0.95885755     1.96775394     0.09166706
H     -0.52662706     1.89369746    -0.86615216
H     -0.61364568     1.89133006     0.90071025
H      0.50760513    -0.98727122    -1.96637450
H      1.94285623    -0.44915400    -1.02854842
H      1.36854790    -2.80878606     0.16535248
H      1.80468908    -0.42444332     1.28030189
H      0.29471955    -0.93352583     2.11584520
H     -1.17780726    -2.96884199    -0.68075772
H     -2.58940490    -1.99338258     0.92711231
H     -2.06866885    -0.43682764    -0.76206125
      18
Molecule      17569 -1758.97116507   CC12CC(C1)C1OC21
C     -0.03975713     1.52390816     0.04167513
C      0.03492903     0.01465895     0.04742753
C      0.92237516    -0.81062446    -0.96287682
C      0.71630277    -1.93802940     0.10767967
C      0.76860637    -0.79626552     1.15728468
C     -0.80236067    -2.16503560    -0.05953822
O     -1.63270353    -1.64715343     0.99435565
C     -1.28475565    -0.78738577    -0.10392343
H      0.95794324     1.97231454     0.08837415
H     -0.52882392     1.89474998    -0.86696317
H     -0.61313406     1.89231383     0.89968773
H      0.52404737    -0.98262623    -1.96835211
H      1.95297453    -0.44876137    -1.02148406
H      1.36301558    -2.81266572     0.16522961
H      1.78760885    -0.43259548     1.30530773
H      0.26091372    -0.94461193     2.10880037
H     -1.20976597    -2.99407896    -0.62812321
H     -2.10867476    -0.42336155    -0.71004068
      19
Molecule      17570 -1818.71822414   CC12CC(C1)N1CC21
C     -0.03507349     1.52910078     0.05943439
C      0.04212499     0.02046579     0.08007748
C      0.85416157    -0.82135815    -0.98129128
C      0.67629031    -1.92245995     0.10458860
C      0.86406209    -0.77624220     1.13398898
N     -0.79382682    -2.18535608    -0.04705484
C     -1.64691157    -1.74299394     1.07124319
C     -1.27511146    -0.77685199     0.00573907
H      0.96294206     1.97782187     0.02941261
H     -0.58709486     1.88412268    -0.81866616
H     -0.54868205     1.91105907     0.94890888
H      0.38245050    -1.01135675    -1.94871233
H      1.88500107    -0.48056226    -1.10566920
H      1.26418485    -2.83902901     0.12766476
H      1.90253204    -0.44028053     1.16154605
H      0.49721414    -0.87335114     2.15664241
H     -2.64209893    -2.17862313     1.03625329
H     -1.24627686    -1.65522375     2.07442945
H     -2.00851948    -0.47208603    -0.73810741
      18
Molecule      17571 -1761.31616796   CC12CC(O1)C1CC21
C      0.00086179     1.50529259     0.09043149
C      0.01392852     0.00684266    -0.01328995
C      0.90109003    -0.80658862    -1.00607519
C      0.71989143    -1.81418697     0.15710327
O      0.72328747    -0.68035152     1.07247268
C     -0.77846776    -2.18062646     0.05809935
C     -1.66992666    -1.60981674     1.13157734
C     -1.32668934    -0.77377824    -0.07565017
H      1.01760393     1.90348161     0.14628158
H     -0.49679740     1.94085813    -0.78233787
H     -0.54589890     1.82067597     0.98485991
H      0.49525870    -1.05812623    -1.99002283
H      1.91860275    -0.41526058    -1.07186389
H      1.44656499    -2.58712230     0.40679925
H     -1.09688179    -3.00870691    -0.56310241
H     -2.68151026    -2.00080535     1.16783273
H     -1.23753667    -1.35141491     2.08991473
H     -2.07962576    -0.49078556    -0.80137111
      17
Molecule      17572 -1631.07030257   CC12CC(O1)C1NC21
C     -0.00550516     1.50552801     0.09643668
C      0.01760123     0.00873903    -0.01540836
C      0.90743903    -0.80990775    -1.00675303
C      0.72053934    -1.81358224     0.16290853
O      0.70899567    -0.68204729     1.06896945
C     -0.78584109    -2.16211652     0.03145456
N     -1.60583866    -1.57376196     1.11552660
C     -1.31749606    -0.79071114    -0.10778916
H      1.00876603     1.90978947     0.15278462
H     -0.50874158     1.94625742    -0.77064571
H     -0.54954793     1.80590788     0.99745250
H      0.50733886    -1.06309596    -1.99355067
H      1.92541576    -0.42086935    -1.06816558
H      1.43800695    -2.59093160     0.42241423
H     -1.13027557    -3.01854565    -0.53547882
H     -2.54888936    -1.95037070     1.02200942
H     -2.10723717    -0.49810363    -0.78976429
      16
Molecule      17573 -1568.21142404   CC12CC(O1)C1OC21
C     -0.00284514     1.50839264     0.09391696
C      0.02420821     0.01199184    -0.01594480
C      0.91658145    -0.80867131    -1.00403089
C      0.72439013    -1.81141640     0.16583908
O      0.69928103    -0.68344890     1.07398436
C     -0.78865375    -2.15232652     0.02167041
O     -1.59921414    -1.57382584     1.04637716
C     -1.31232988    -0.79620666    -0.11787835
H      1.01038496     1.91624576     0.14118197
H     -0.51447477     1.94547500    -0.76999282
H     -0.54083656     1.80981353     0.99820975
H      0.51823479    -1.06266699    -1.99131066
H      1.93509722    -0.42061323    -1.06670858
H      1.43632977    -2.59175617     0.42990067
H     -1.16051579    -3.04078459    -0.47625027
H     -2.14833122    -0.48635219    -0.73574297
      18
Molecule      17574 -1759.56227899   OC12CC(C1)C1CC21
O     -0.10150995     1.38624191     0.04614832
C      0.04343452     0.00217652     0.06374539
C      0.90643657    -0.81236347    -0.97758373
C      0.72800410    -1.92108541     0.11402458
C      0.84529156    -0.76810311     1.15005608
C     -0.78949794    -2.18012639    -0.00146938
C     -1.73430842    -1.67745821     1.06322077
C     -1.29432497    -0.75019842    -0.04118967
H      0.77480081     1.78231148     0.08707311
H      0.47148343    -0.99385805    -1.96410909
H      1.93546204    -0.44842343    -1.06754166
H      1.38903527    -2.78497712     0.16178013
H      1.87386946    -0.40329813     1.21564833
H      0.43768113    -0.88448566     2.15431516
H     -1.13086593    -2.93042807    -0.70573641
H     -2.75476002    -2.03920960     0.97887325
H     -1.41856001    -1.53432693     2.08953631
H     -2.00676571    -0.39124256    -0.77460056
      17
Molecule      17575 -1635.37125247   OC12CC(C1)C1NC21
O     -0.11946802     1.38398575     0.06532882
C      0.03497561     0.00182096     0.07131865
C      0.92213153    -0.79927748    -0.96065219
C      0.71767336    -1.92629297     0.10771970
C      0.78874518    -0.79430042     1.17377498
C     -0.80069048    -2.16124130    -0.04923508
N     -1.63519542    -1.64850591     1.06593355
C     -1.29043535    -0.76813832    -0.07628901
H      0.74913699     1.78652005     0.16442775
H      0.51800760    -0.96283552    -1.96416360
H      1.95288592    -0.43584689    -1.01418825
H      1.37265094    -2.79410131     0.15742220
H      1.81336547    -0.43352100     1.29578478
H      0.30001689    -0.94580457     2.13335501
H     -1.17954757    -2.94497414    -0.69504941
H     -2.58711850    -1.98454627     0.93004546
H     -2.05888615    -0.39139331    -0.74078572
      16
Molecule      17576 -1573.13486333   OC12CC(C1)C1OC21
O     -0.11419460     1.38430533     0.05030673
C      0.04356575     0.00431653     0.06071674
C      0.93335730    -0.80125270    -0.96393729
C      0.71920552    -1.92748811     0.10472500
C      0.77590013    -0.79787453     1.17293595
C     -0.80290313    -2.15023681    -0.06256230
O     -1.62728023    -1.63794533     0.99674421
C     -1.28247436    -0.77165920    -0.09485716
H      0.75449582     1.79236097     0.12369498
H      0.53537386    -0.96453017    -1.96990804
H      1.96619008    -0.44266365    -1.01434911
H      1.36793555    -2.79908899     0.15902480
H      1.79865626    -0.44145950     1.31833153
H      0.26654069    -0.95129457     2.12187189
H     -1.21219176    -2.97396204    -0.63725217
H     -2.09674570    -0.37930448    -0.69377403
      17
Molecule      17577 -1632.61523088   OC12CC(C1)N1CC21
O     -0.10821245     1.39013044     0.07336891
C      0.05150088     0.01071972     0.08651021
C      0.86299356    -0.81541000    -0.98920488
C      0.67826059    -1.91222912     0.09868324
C      0.87753967    -0.77620926     1.14231980
N     -0.79563314    -2.16817487    -0.04882024
C     -1.64412877    -1.72624401     1.07378189
C     -1.27330463    -0.76011792     0.01106589
H      0.76331959     1.79787883     0.05278123
H      0.39027998    -0.99824339    -1.95630704
H      1.89669610    -0.47914782    -1.10681504
H      1.26692488    -2.82680425     0.11783033
H      1.91911265    -0.44740929     1.16078362
H      0.51437456    -0.87671190     2.16470058
H     -2.64113708    -2.15702932     1.03629009
H     -1.24339663    -1.64260291     2.07707747
H     -1.99700344    -0.43057289    -0.72964151
      20
Molecule      17578 -1943.87185019   CC12CC1(C)C1CC21
C     -0.00146285     1.52881186     0.04279922
C     -0.03677530     0.02524258     0.04119016
C      1.15181561    -0.82801460    -0.33960643
C      0.57575010    -0.97503372     1.05046356
C      1.36838648    -0.70869563     2.30055655
C     -0.68758487    -1.80597457     0.98273126
C     -1.89468442    -0.98375861     1.35486142
C     -1.29447203    -0.81488956    -0.01729233
H      0.97359905     1.90666113     0.36841296
H     -0.18808624     1.93188740    -0.96018907
H     -0.76259463     1.94496005     0.71242517
H      1.04654106    -1.62807033    -1.06864240
H      2.10219450    -0.30263241    -0.39568802
H      2.06503696     0.12524555     2.16365921
H      0.71296975    -0.46274897     3.14367547
H      1.96233633    -1.58475216     2.58871763
H     -0.72732487    -2.88932611     0.93645319
H     -2.83658356    -1.52385144     1.39119763
H     -1.81050527    -0.18870987     2.09170119
H     -1.85227032    -1.05221674    -0.91724215
      19
Molecule      17579 -1817.34335090   CC12CC1(C)C1NC21
C     -0.01307815     1.51728407     0.05721555
C     -0.02329937     0.01602075     0.01962131
C      1.16841732    -0.83449182    -0.35660452
C      0.59089994    -0.98792279     1.03192421
C      1.34673287    -0.70550050     2.29852052
C     -0.67759489    -1.80619207     0.94104354
N     -1.80555378    -0.92747413     1.35563453
C     -1.26652490    -0.84356087    -0.02955310
H      0.95597618     1.90218079     0.39200696
H     -0.20821643     1.94473489    -0.93393237
H     -0.78024870     1.88866374     0.74413412
H      1.07434295    -1.63178079    -1.09022062
H      2.11612897    -0.30463005    -0.40611695
H      2.03663910     0.13570774     2.17323247
H      0.65530899    -0.45798467     3.11030762
H      1.94283209    -1.57144095     2.61153778
H     -0.77914943    -2.88564918     0.97014796
H     -2.65515344    -1.49384953     1.30945565
H     -1.90373434    -1.04747418    -0.88323412
      18
Molecule      17580 -1754.08725887   CC12CC1(C)C1OC21
C     -0.00678013     1.52195713     0.05749255
C     -0.01854785     0.02056985     0.02244907
C      1.16707159    -0.83769685    -0.35933249
C      0.59465338    -0.98221656     1.03333440
C      1.35288396    -0.70156883     2.29897778
C     -0.68017269    -1.79857551     0.93648897
O     -1.79678996    -0.97187612     1.30542582
C     -1.26225047    -0.84668163    -0.02309787
H      0.96640615     1.90518209     0.38160735
H     -0.21208390     1.94754855    -0.93195476
H     -0.76563569     1.89797596     0.75135281
H      1.06263718    -1.63708526    -1.08896712
H      2.11885338    -0.31559380    -0.41876486
H      2.05049749     0.13232799     2.16876797
H      0.66596034    -0.44317188     3.11141922
H      1.93992933    -1.57178738     2.61580763
H     -0.81679030    -2.87137300     1.01533802
H     -1.94572119    -1.02518989    -0.84576323
      19
Molecule      17581 -1817.10740734   CC12CC1(C)N1CC21
C     -0.00953388     1.57579185     0.01010935
C     -0.03506627     0.07443372     0.08324530
C      1.12482251    -0.81027357    -0.34149192
C      0.59233840    -0.93274435     1.05593800
C      1.40057033    -0.78219313     2.30842380
N     -0.59537045    -1.82836326     1.02064974
C     -1.72244284    -1.01517388     1.52050076
C     -1.26975736    -0.79039560     0.12894892
H      0.97989836     1.96629045     0.27039984
H     -0.24361497     1.93092751    -1.00097287
H     -0.73690002     2.02316084     0.69649176
H      0.97379418    -1.62265946    -1.04782765
H      2.08074421    -0.30154623    -0.43392828
H      2.14882196     0.00876951     2.19859924
H      0.76894584    -0.53222325     3.16782306
H      1.92872748    -1.71394498     2.54093492
H     -2.62894297    -1.59480980     1.66892724
H     -1.53448809    -0.25822021     2.27865494
H     -1.86175351    -1.10142637    -0.72773180
      18
Molecule      17582 -1756.25781413   CC12CC1(O)C1CC21
C      0.00317303     1.51765210     0.09445965
C     -0.04049841     0.01599063     0.05502507
C      1.16206256    -0.83412221    -0.31951695
C      0.54740278    -0.98734008     1.05232802
O      1.23684343    -0.64946786     2.20783584
C     -0.70870546    -1.82158217     1.00232256
C     -1.91590105    -0.98588238     1.34493497
C     -1.29407973    -0.83138504    -0.01770873
H      0.95488707     1.86870657     0.50566533
H     -0.10878931     1.94963052    -0.90695884
H     -0.79991637     1.91873155     0.72217808
H      1.07952232    -1.62158817    -1.06476495
H      2.10838836    -0.29987750    -0.32742711
H      1.94946623    -1.28489064     2.33416747
H     -0.75209004    -2.90467412     0.95997778
H     -2.86091182    -1.52066321     1.37125088
H     -1.83123551    -0.19053033     2.08016637
H     -1.82580287    -1.09187514    -0.92628347
      17
Molecule      17583 -1629.30135338   CC12CC1(O)C1CN21
C     -0.00211282     1.52952124     0.02514722
C     -0.00126288     0.03413084     0.08768496
C      1.15781584    -0.85070503    -0.30231511
C      0.56291848    -0.96705803     1.08664652
O      1.28682596    -0.73536913     2.24352664
C     -0.75029409    -1.69968902     1.00574045
C     -1.88516157    -0.78007899     1.25381159
N     -1.25377738    -0.75138485    -0.08001798
H      0.96114182     1.92729872     0.35739674
H     -0.18085031     1.87760617    -0.99817818
H     -0.78058939     1.95471093     0.66717968
H      1.02106036    -1.63516478    -1.04237612
H      2.11907045    -0.34512655    -0.33310259
H      2.01036972    -1.37017958     2.28542817
H     -0.88226665    -2.77330583     0.90652924
H     -2.88541448    -1.20258055     1.23946706
H     -1.75071281     0.06532095     1.92398999
      17
Molecule      17584 -1630.80110101   CC12CC1(O)C1NC21
C     -0.02985466     1.51853179     0.12236598
C     -0.03273849     0.02188053     0.01335465
C      1.18052359    -0.79922444    -0.39526118
C      0.61684213    -1.01398992     0.97440984
O      1.39414162    -0.78751479     2.09096140
C     -0.63914875    -1.84252468     0.92402007
N     -1.75352803    -0.96518516     1.39062265
C     -1.25982413    -0.85960876    -0.00927999
H      0.92087859     1.87476637     0.53309304
H     -0.17098460     2.00150955    -0.85180887
H     -0.83165008     1.85487603     0.78772146
H      1.11465883    -1.56874947    -1.16060349
H      2.11381183    -0.24377077    -0.40198850
H      0.79622970    -0.51551234     2.79816992
H     -0.73925910    -2.92205198     0.93957507
H     -2.60500851    -1.52973109     1.36827310
H     -1.91584704    -1.07755601    -0.84473922
      16
Molecule      17585 -1564.75008181   CC12CC1(O)C1OC21
C     -0.01115853     1.51481064     0.10003282
C     -0.02350381     0.01591128     0.03119558
C      1.17623883    -0.83745398    -0.33680818
C      0.56638870    -0.98356975     1.04119607
O      1.24532313    -0.64601322     2.19557022
C     -0.70585723    -1.80191161     0.96203687
O     -1.83097551    -0.96089950     1.27421502
C     -1.25924463    -0.86504310    -0.03381298
H      0.93407341     1.87385454     0.51880197
H     -0.13490309     1.96796179    -0.89002669
H     -0.82016385     1.87199798     0.74465598
H      1.09884888    -1.62914219    -1.07771574
H      2.12392645    -0.30544012    -0.34832933
H      1.99310588    -1.24377206     2.29969650
H     -0.85245418    -2.87166387     1.05843060
H     -1.90110751    -1.08049824    -0.88038694
      19
Molecule      17586 -1821.77043020   CC12NC1(C)C1CC21
C      0.01389892     1.52118109     0.00750103
C     -0.05449941     0.02375492     0.07459599
N      1.14083014    -0.75986951    -0.26959234
C      0.54457808    -0.96070459     1.05917921
C      1.39499872    -0.74817181     2.27699203
C     -0.70875069    -1.81558998     0.97938235
C     -1.92501973    -1.00513459     1.34976822
C     -1.31390437    -0.82088883    -0.01615783
H      0.99025273     1.87955918     0.34381883
H     -0.13120689     1.87324877    -1.02078946
H     -0.76247824     1.97908013     0.62955870
H      0.92546604    -1.52623146    -0.90483890
H      2.07770072     0.09280244     2.13041719
H      0.77697564    -0.55015684     3.15916264
H      2.00388985    -1.63535592     2.48805754
H     -0.73391936    -2.89906788     0.92780089
H     -2.86617252    -1.54766664     1.37951387
H     -1.84677507    -0.21478568     2.09184951
H     -1.86049376    -1.04715358    -0.92570457
      18
Molecule      17587 -1694.37220278   CC12NC1(C)C1NC21
C      0.00426552     1.51265348     0.02148585
C     -0.04073082     0.01563346     0.05607956
N      1.15460135    -0.76739480    -0.28606018
C      0.55894601    -0.97050674     1.04167668
C      1.37623015    -0.74357553     2.27652422
C     -0.69927755    -1.81730284     0.93729644
N     -1.84057755    -0.95554985     1.34842842
C     -1.28743942    -0.85020765    -0.02896997
H      0.97575937     1.87811692     0.36410957
H     -0.15101475     1.88899348    -0.99656130
H     -0.77730188     1.93039412     0.66345817
H      0.94612507    -1.53273777    -0.92493709
H      2.05620821     0.10127592     2.14009425
H      0.72370059    -0.53813211     3.13062174
H      1.98510361    -1.62383071     2.51440213
H     -0.78366120    -2.89836745     0.95512033
H     -2.68730325    -1.52615994     1.29290263
H     -1.90988865    -1.04659999    -0.89506628
      17
Molecule      17588 -1630.31917373   CC12NC1(C)C1OC21
C      0.01116514     1.51605610     0.02099091
C     -0.03764530     0.01916237     0.05881226
N      1.15282063    -0.77106739    -0.28927427
C      0.56140461    -0.96609391     1.04302783
C      1.38320695    -0.74055190     2.27521067
C     -0.70508669    -1.81001774     0.93437070
O     -1.83417543    -0.99896645     1.30061742
C     -1.28632480    -0.85404764    -0.02060839
H      0.98699298     1.87804931     0.35465887
H     -0.15190346     1.89041200    -0.99618076
H     -0.76288667     1.93985372     0.66826103
H      0.93958604    -1.53689455    -0.92612562
H      2.06904518     0.09840248     2.13240195
H      0.73645198    -0.52609943     3.13162017
H      1.98520278    -1.62454625     2.51505884
H     -0.82644908    -2.88559939     1.00099050
H     -1.95639658    -1.02715869    -0.85552113
      18
Molecule      17589 -1758.50116048   CC12OC1(C)C1CC21
C      0.04368300     1.51659256    -0.01382925
C     -0.07961527     0.03265904     0.12120844
O      1.05921327    -0.77441253    -0.23944888
C      0.50742387    -0.93584101     1.08261310
C      1.42586224    -0.76373343     2.24980688
C     -0.72119746    -1.82329344     0.97585650
C     -1.95023265    -1.02928581     1.34134313
C     -1.32717052    -0.82354653    -0.01659961
H      0.99256233     1.86796799     0.40017561
H      0.00769561     1.81338857    -1.06825247
H     -0.77748759     2.02153864     0.50494529
H      2.04793201     0.12701359     2.12801320
H      0.85596959    -0.67300495     3.18008131
H      2.09310986    -1.62767311     2.34769085
H     -0.72377293    -2.90373182     0.89897357
H     -2.88421844    -1.58352097     1.35329560
H     -1.89296954    -0.24712862     2.09427977
H     -1.84628343    -1.05178217    -0.93947339
      17
Molecule      17590 -1630.43338046   CC12OC1(C)C1NC21
C      0.03528077     1.51050995    -0.00089841
C     -0.06466623     0.02495014     0.10380003
O      1.07291389    -0.78297827    -0.25720937
C      0.52252340    -0.94437198     1.06499546
C      1.41060659    -0.75979242     2.25035376
C     -0.71261857    -1.82551328     0.93263596
N     -1.86486053    -0.97609837     1.34270196
C     -1.30066557    -0.85477673    -0.02998368
H      0.98433840     1.86611370     0.40894045
H     -0.02208682     1.83452413    -1.04617864
H     -0.78612050     1.98001455     0.54877714
H      2.03714764     0.12824053     2.13213726
H      0.80677937    -0.64934794     3.15615342
H      2.07246473    -1.62314179     2.38248630
H     -0.77699083    -2.90647753     0.92547576
H     -2.70488913    -1.55363195     1.27344441
H     -1.89848760    -1.05511919    -0.91041053
      16
Molecule      17591 -1565.86265610   CC12OC1(C)C1OC21
C      0.04338152     1.51585254    -0.00164741
C     -0.06303729     0.03133786     0.11016021
O      1.06637126    -0.78753617    -0.25822174
C      0.52360204    -0.93717033     1.07022745
C      1.41931257    -0.75576461     2.25023741
C     -0.72305445    -1.81454098     0.93605267
O     -1.85796570    -1.01163553     1.30348742
C     -1.30444530    -0.85500557    -0.01442079
H      1.00027482     1.86630635     0.39395561
H     -0.02651688     1.83562984    -1.04717431
H     -0.76717697     1.99439770     0.55650617
H      2.05572627     0.12367865     2.12168290
H      0.82335028    -0.63172798     3.15962882
H      2.07064088    -1.62637055     2.38470929
H     -0.82931225    -2.89148261     0.97991932
H     -1.95561310    -1.03267364    -0.86143160
      16
Molecule      17592 -1568.05831173   OC12CC1(O)C1CC21
O     -0.11229956     1.39402707     0.04728641
C      0.01448074     0.01664143    -0.00185981
C     -0.21612189    -0.87066393     1.20919615
C     -1.13689968    -1.00545831     0.02567186
O     -2.49198333    -0.81681563     0.21455282
C     -0.49214728    -1.76846024    -1.10247967
C     -0.26379254    -0.87551119    -2.29980806
C      0.66680069    -0.75400020    -1.12344173
H      0.59831671     1.74940676     0.59154867
H      0.48063628    -1.65949327     1.48255125
H     -0.67689100    -0.35135733     2.04462019
H     -2.85901487    -0.44714462    -0.59656380
H     -0.39517172    -2.84663272    -1.16457697
H      0.14588962    -1.36871823    -3.17620801
H     -0.95229434    -0.06603411    -2.52785731
H      1.71906986    -1.00691640    -1.19423329
      15
Molecule      17593 -1442.34055467   OC12CC1(O)C1NC21
O      0.00189913     1.37563436     0.06703763
C      0.02209414    -0.00030243     0.00562678
C     -0.29220942    -0.82092269     1.22800486
C     -1.15506541    -1.02989028     0.01218366
O     -2.51565001    -0.82630509     0.08106086
C     -0.43143400    -1.80882022    -1.05279546
N     -0.25456460    -0.88587323    -2.21350270
C      0.69101682    -0.82708563    -1.05904473
H     -0.26693374     1.69607789    -0.80259590
H      0.38166236    -1.58901125     1.60019125
H     -0.79209963    -0.24445815     2.00067936
H     -2.80294037    -0.52205535    -0.78848738
H     -0.36157461    -2.88296222    -1.18227623
H      0.20647833    -1.41771128    -2.95410178
H      1.74545793    -1.04007812    -1.19400768
      14
Molecule      17594 -1376.21109679   OC12CC1(O)C1OC21
O     -0.32313138     1.38114005     0.00320263
C     -0.10406343     0.02034500    -0.02357924
C     -0.31217447    -0.87860542     1.18596747
C     -1.19051153    -1.08177519    -0.01904853
O     -2.55539801    -0.96438889     0.09049114
C     -0.42423362    -1.79665629    -1.11130741
O     -0.29104529    -0.90965292    -2.23421057
C      0.60608643    -0.73915279    -1.12320302
H      0.30194605     1.78548454     0.61392584
H      0.42488532    -1.61687517     1.49107305
H     -0.82722590    -0.38285850     2.00412362
H     -2.88128156    -0.57148776    -0.72838580
H     -0.30516183    -2.85820788    -1.29359164
H      1.66572281    -0.84424338    -1.32591334
      16
Molecule      17595 -1551.81836667   CC(=O)C(=N)N1CC1
C      0.00566070     1.37141255    -0.12843528
C      0.05499543    -0.12656079    -0.31115248
O      1.08495470    -0.73945104    -0.47566959
C     -1.28209667    -0.86284337    -0.26300849
N     -2.32821017    -0.19386010     0.03708024
N     -1.22625397    -2.19450833    -0.64569710
C     -0.44453074    -3.21658590     0.01763444
C     -1.94327047    -3.25706829     0.03146441
H      1.02019397     1.76949517    -0.16314946
H     -0.61056285     1.82533693    -0.91023235
H     -0.47642296     1.62191388     0.82022896
H     -3.15759617    -0.79338687     0.04112995
H      0.11664929    -3.87738401    -0.63565274
H      0.05841562    -2.95062069     0.94238971
H     -2.44528561    -3.00800298     0.96487479
H     -2.47863014    -3.95225541    -0.60849081
      16
Molecule      17596 -1620.08386679   CC(=O)C(=O)C1CC1
C     -0.03770348     1.45176690     0.29388383
C      0.03851133    -0.05234706     0.21385610
O      1.07121700    -0.67528608     0.12670490
C     -1.31994918    -0.79836229     0.24951035
O     -2.34790076    -0.15644888     0.33732726
C     -1.26359239    -2.27267198     0.17214919
C     -2.33378396    -3.04796390     0.93552200
C     -2.41367526    -2.97340882    -0.54597303
H      0.96671126     1.87395427     0.26112362
H     -0.64460169     1.83967379    -0.53027180
H     -0.55076010     1.75169679     1.21304146
H     -0.27348990    -2.69972062     0.09708063
H     -2.02102686    -3.97413124     1.40324178
H     -3.03087370    -2.44440167     1.50584668
H     -3.16474423    -2.31993146    -0.97525283
H     -2.15706472    -3.84644512    -1.13447098
      15
Molecule      17597 -1493.94505087   CC(=O)C(=O)C1CN1
C      0.43732314     1.44461535    -0.10561884
C      0.45673724    -0.05600849     0.03182094
O      0.82391479    -0.64729452     1.02031052
C     -0.03400938    -0.85389677    -1.19786018
O     -0.36622867    -0.27145328    -2.21136839
C     -0.07255629    -2.33263110    -1.06724599
C     -1.34973997    -2.99514393    -1.50805673
N     -0.14820449    -3.11161413    -2.31481819
H      1.04959509     1.74919828    -0.96027133
H     -0.57931249     1.78732349    -0.32402829
H      0.80529286     1.90350403     0.81199012
H      0.49644766    -2.76511353    -0.25469677
H     -1.66082009    -3.89745555    -0.99016691
H     -2.14996514    -2.34468461    -1.85043613
H     -0.20585503    -2.44045216    -3.08214131
      14
Molecule      17598 -1424.72761889   CC(=O)C(=O)C1CO1
C      0.45966678     1.27350407    -0.51318828
C      0.52418164    -0.10684270    -1.11321407
O      1.54992350    -0.68899305    -1.37914656
C     -0.84237850    -0.73275293    -1.48099853
O     -1.69131804    -0.03486155    -1.98919232
C     -1.08250811    -2.18499262    -1.21098413
C     -0.03966266    -3.22196222    -1.38433110
O     -0.39146507    -2.74884668    -0.09300223
H     -0.18589703     1.91082755    -1.12351957
H      0.00095012     1.21726341     0.48158434
H      1.46332237     1.69139172    -0.43193037
H     -2.12914836    -2.46695444    -1.31498354
H     -0.37487822    -4.23138358    -1.61840269
H      0.94460047    -2.92968805    -1.73379178
      15
Molecule      17599 -1498.35330489   CC(=O)C(=O)N1CC1
C     -0.02848754     1.38095910    -0.24061345
C      0.06449928    -0.12259330    -0.30401909
O      1.10283914    -0.73888467    -0.33288466
C     -1.29815746    -0.85776396    -0.28961657
O     -2.32680786    -0.26167364    -0.04463326
N     -1.23451245    -2.18080332    -0.64890521
C     -0.50281256    -3.25411277    -0.01676445
C     -2.00623539    -3.25153813    -0.06659411
H      0.97281261     1.81103296    -0.21376944
H     -0.58088349     1.75546303    -1.10912845
H     -0.60629678     1.68309895     0.63753863
H      0.06168624    -3.89851331    -0.68386798
H     -0.02191847    -3.04373742     0.93347284
H     -2.55487448    -3.02210696     0.84303781
H     -2.52109033    -3.90098490    -0.76829792
      15
Molecule      17604 -1449.44333435   NC(=O)C(=N)N1CC1
N     -0.04542293     1.21456427    -0.01153921
C      0.06517524    -0.11868844    -0.20155917
O      1.11032912    -0.71807381    -0.37432182
C     -1.28959090    -0.83259104    -0.16669163
N     -2.32473456    -0.16168841     0.16650628
N     -1.25077946    -2.14469672    -0.59381331
C     -0.43915938    -3.19199353    -0.01462294
C     -1.93697353    -3.23889463     0.06416568
H      0.78809687     1.77408620     0.04019456
H     -0.95625530     1.60222012     0.17751627
H     -3.16674346    -0.74056628     0.15321987
H      0.09135205    -3.81988049    -0.72352574
H      0.10820919    -2.96198301     0.89354337
H     -2.39846329    -3.03231162     1.02816211
H     -2.49915656    -3.90556607    -0.58317761
      15
Molecule      17605 -1518.16315132   NC(=O)C(=O)C1CC1
N     -0.06805746     1.28956208     0.00346380
C      0.07060429    -0.05313947    -0.00840071
O      1.12182678    -0.66425916    -0.05583298
C     -1.29903039    -0.77474749     0.04679632
O     -2.32468597    -0.12179389     0.09288401
C     -1.24627113    -2.24701670     0.03858007
C     -2.32718422    -2.98551675     0.82417973
C     -2.38969513    -2.97943514    -0.65937118
H      0.74380164     1.88170688    -0.02954864
H     -0.99698189     1.67723999     0.04375800
H     -0.25409891    -2.67303770    -0.00503380
H     -2.01836259    -3.88835192     1.33780494
H     -3.02964632    -2.35646571     1.35910863
H     -3.13444185    -2.34626296    -1.12815080
H     -2.12549541    -3.87791328    -1.20455768
      14
Molecule      17606 -1391.90573612   NC(=O)C(=O)C1CN1
N     -0.10879986     1.34696828    -0.09727389
C      0.10361412     0.01590936    -0.16898219
O      1.13119692    -0.53094219    -0.52191934
C     -1.13609436    -0.79436309     0.26605278
O     -2.16055478    -0.22967443     0.60090951
C     -0.99194267    -2.26801891     0.24593569
C     -1.45664047    -2.98859187     1.48312366
N     -2.23196430    -3.06344745     0.25851116
H      0.61969164     1.98819484    -0.36109028
H     -1.01154239     1.68021861     0.20030869
H     -0.15819529    -2.66293821    -0.31919768
H     -0.93306098    -3.89629868     1.76759552
H     -1.82556426    -2.37692090     2.30183997
H     -3.00962372    -2.40530730     0.32429685
      13
Molecule      17607 -1323.02527672   NC(=O)C(=O)C1CO1
N     -0.16335861     1.33166180    -0.23602048
C      0.07733990     0.00539087    -0.18882882
O      1.14327109    -0.54304289    -0.40078087
C     -1.18365215    -0.80265718     0.18755909
O     -2.23306574    -0.24883536     0.42272632
C     -0.99256446    -2.28551757     0.26176681
C     -1.62283161    -3.01477073     1.38728200
O     -2.17824572    -3.06236720     0.08964203
H      0.57702891     1.97123569    -0.46918030
H     -1.09270182     1.66456441    -0.03490408
H     -0.08748685    -2.67702084    -0.18960228
H     -1.14929359    -3.92855108     1.74253722
H     -2.19478283    -2.44589497     2.11805416
      14
Molecule      17608 -1396.47086750   NC(=O)C(=O)N1CC1
N     -0.06144816     1.21721868    -0.02583508
C      0.08828897    -0.11388787    -0.19710707
O      1.14241765    -0.70550045    -0.32357370
C     -1.28635151    -0.82657271    -0.19027959
O     -2.31188424    -0.22047056     0.05617484
N     -1.23300107    -2.14015406    -0.55840964
C     -0.46455967    -3.21964995     0.00972277
C     -1.97042632    -3.23486152     0.02088327
H      0.74780201     1.81213952     0.01999882
H     -0.99111338     1.58310582     0.10418625
H      0.07817782    -3.83698512    -0.69946683
H      0.05493002    -3.02810477     0.94315336
H     -2.48426365    -3.03953277     0.95844755
H     -2.50642558    -3.86942891    -0.67868333
      20
Molecule      17609 -1923.67169287   CC(C)C(=O)C1CC1
C     -0.11969681     1.45076054     0.16148547
C      0.05285403    -0.07181351    -0.02608217
C      0.78793893    -0.40180285    -1.32584495
C      0.77679932    -0.64647728     1.19244896
O      1.93741220    -1.00234423     1.14334083
C     -0.00799828    -0.73445400     2.46053215
C      0.32100482    -1.88774748     3.39926983
C      0.74106152    -0.50772880     3.76696374
H      0.85651385     1.94613383     0.18853669
H     -0.68983574     1.87270975    -0.67165821
H     -0.64702738     1.69432157     1.08856369
H     -0.95063500    -0.52014860    -0.04520507
H      1.80352342     0.00181735    -1.30536605
H      0.86977161    -1.48229917    -1.47231189
H      0.25943688     0.02395193    -2.18444404
H     -1.04165095    -0.41054575     2.41749512
H     -0.50649365    -2.34575835     3.92869881
H      1.09068302    -2.56570041     3.04880113
H      1.79194384    -0.26292122     3.66409763
H      0.21151236     0.01225151     4.55698967
      19
Molecule      17610 -1798.80672118   CC(C)C(=O)C1CN1
C      0.05758532     1.56223302    -0.26838511
C     -0.08332104     0.05508358     0.04114273
C     -1.55083039    -0.37080094     0.12069444
C      0.67175686    -0.72976731    -1.02545140
O      0.11920420    -1.23171027    -1.98476243
C      2.15697553    -0.84717083    -0.86307109
C      2.72701606    -2.22524720    -1.02848011
N      2.94320923    -1.21158464    -2.05011052
H      1.10444516     1.87613200    -0.32289766
H     -0.41786582     1.80135988    -1.22496469
H     -0.43086443     2.15300754     0.51212363
H      0.41317936    -0.13676364     1.00220479
H     -2.04160259    -0.23327390    -0.84596032
H     -1.64426248    -1.42670604     0.39028180
H     -2.08142963     0.22323531     0.87088432
H      2.63812592    -0.16200966    -0.17159913
H      3.60206478    -2.50120401    -0.44711752
H      2.01996500    -3.02524680    -1.22967481
H      2.26969871    -1.36755492    -2.80205114
      18
Molecule      17611 -1729.57987656   CC(C)C(=O)C1CO1
C     -0.21805814     1.63348417     0.06578811
C      0.01601537     0.12826057    -0.06244516
C      0.99040064    -0.39764832     1.01469530
C     -1.29319728    -0.65117169     0.01807435
O     -2.33558389    -0.16061770     0.38386109
C     -1.22526386    -2.11626576    -0.36017008
C     -2.03146452    -3.08863482     0.40795998
O     -2.42812306    -2.67492619    -0.88577226
H      0.73002964     2.17491163    -0.00620465
H     -0.88647427     1.99799779    -0.71835738
H     -0.68247543     1.87099305     1.02659497
H      0.45765921    -0.09447931    -1.04478521
H      0.59452513    -0.20515890     2.01725962
H      1.17073247    -1.47314169     0.92356907
H      1.95485135     0.11121512     0.92894853
H     -0.31370817    -2.46186825    -0.84626782
H     -1.67952588    -4.11571368     0.49513309
H     -2.64677544    -2.71123850     1.22225825
      19
Molecule      17612 -1802.65649177   CC(C)C(=O)N1CC1
C     -0.01008660     1.08140334    -0.46448200
C      0.07505609    -0.21686117     0.36357212
C      0.71955370     0.02857915     1.73191915
C     -1.33696298    -0.77393954     0.52733330
O     -2.10228570    -0.40586966     1.39140461
N     -1.72795181    -1.65776776    -0.48536061
C     -1.23958775    -3.02239297    -0.60898992
C     -2.66339291    -2.72876777    -0.23894180
H      0.98877642     1.50320153    -0.61285770
H     -0.45549490     0.89705008    -1.44609439
H     -0.62270266     1.82407646     0.05604966
H      0.66853611    -0.94325223    -0.20351408
H      0.84351249    -0.90410025     2.29123054
H      1.70600797     0.48731188     1.61378354
H      0.09163432     0.69352710     2.33009983
H     -0.98885660    -3.35228613    -1.61353341
H     -0.58795853    -3.40133090     0.17505800
H     -2.96653684    -2.88336122     0.79291028
H     -3.44803576    -2.85483477    -0.97916225
      18
Molecule      17613 -1740.21992712   CC(O)C(=O)C1CC1
C      0.13856616     1.55174117     0.08391660
C     -0.04426291     0.02534573     0.03678428
O     -1.40638566    -0.30445128     0.00986052
C      0.65699779    -0.58222189    -1.18047683
O     -0.01719863    -1.13209024    -2.03456657
C      2.13232369    -0.48592936    -1.27385509
C      2.86231739    -1.62154584    -1.98173863
C      2.73784680    -0.30543282    -2.66252803
H      1.18923744     1.83827682     0.18829431
H     -0.26508726     2.00897660    -0.82434233
H     -0.41446967     1.94642435     0.93967615
H      0.42920745    -0.41154858     0.93321668
H     -1.53262993    -0.77447788    -0.83114332
H      2.63911897    -0.01054417    -0.44263300
H      3.82215117    -1.91430390    -1.57256403
H      2.23382946    -2.43060640    -2.33504492
H      2.02565022    -0.22687249    -3.47556748
H      3.60862790     0.33537337    -2.73697793
      17
Molecule      17614 -1614.33399752   CC(O)C(=O)C1CN1
C      0.15804472     1.66455728     0.17114629
C     -0.03998341     0.16659726    -0.12417944
O      0.61543866    -0.19264836    -1.31089228
C      0.47252124    -0.69167341     1.02911028
O      1.44778479    -1.40362687     0.86033602
C     -0.23400171    -0.64834583     2.33810407
C     -0.52139878    -1.97950509     2.97279132
N      0.50297185    -1.10995659     3.52655306
H      1.21625340     1.87996252     0.34585371
H     -0.16859052     2.23658113    -0.70040285
H     -0.41962895     1.99514276     1.03934426
H     -1.12063853    -0.03001120    -0.22467484
H      1.31514814    -0.80911821    -1.04208385
H     -0.92644033     0.16997091     2.50418351
H     -1.42375698    -2.08204787     3.56829421
H     -0.21520308    -2.86180958     2.41811822
H      1.41418710    -1.43401182     3.20024741
      16
Molecule      17615 -1545.53825191   CC(O)C(=O)C1CO1
C     -1.29385294     1.33013055     0.30075089
C     -0.18546599     0.29293845     0.06570628
O      0.70482154     0.28920108     1.15051217
C     -0.69667789    -1.13170631    -0.16096651
O     -0.34096087    -2.02429328     0.58206012
C     -1.56118100    -1.46954913    -1.34168929
C     -2.93941573    -0.96094564    -1.49314300
O     -1.87605765    -0.44785654    -2.28622824
H     -0.81811343     2.27513942     0.57354599
H     -1.88830520     1.48769272    -0.60105060
H     -1.94204520     1.02994633     1.12992318
H      0.34549719     0.56887820    -0.86203906
H      0.73422347    -0.62932081     1.46232089
H     -1.33682673    -2.44901283    -1.76215427
H     -3.66259292    -1.58134099    -2.01891034
H     -3.35139648    -0.27836225    -0.75425308
      17
Molecule      17616 -1617.37616343   CC(O)C(=O)N1CC1
C      0.07356136     1.52608184    -0.24513475
C      0.00882504     0.03444691     0.10175243
O      0.43687257    -0.15976244     1.42521097
C     -1.38595776    -0.58679365    -0.05997683
O     -1.90628006    -1.16730447     0.87448965
N     -1.93272420    -0.58464765    -1.33269126
C     -2.54354377     0.54583660    -2.01961959
C     -3.35875817    -0.62512810    -1.56425256
H      1.07455885     1.89296113    -0.00454456
H     -0.11184756     1.70605944    -1.30715756
H     -0.64515158     2.09634517     0.35157845
H      0.66562396    -0.51280417    -0.59563680
H     -0.25316460    -0.70357173     1.83830943
H     -2.65382330     1.47548680    -1.46910459
H     -2.28148544     0.65880860    -3.06784498
H     -3.69559283    -1.35960933    -2.28944132
H     -3.99923122    -0.49655053    -0.69650363
      19
Molecule      17617 -1808.66050237   CN(C)C(=O)C1CC1
C      0.00430872     1.40769631     0.03000938
N     -0.04423451    -0.04583264     0.05002015
C      0.27943895    -0.67245317     1.31893204
C     -0.32131704    -0.71221216    -1.11925790
O     -0.63162301    -0.11499688    -2.14292473
C     -0.23618923    -2.20945600    -1.11870808
C     -1.32581561    -2.94759665    -1.88245465
C      0.04745888    -2.85947458    -2.46053694
H      1.00052371     1.76668429     0.31932740
H     -0.22470639     1.74223040    -0.97991117
H     -0.72775604     1.83029895     0.72948327
H     -0.08564301    -0.03440247     2.13015641
H     -0.21090177    -1.63982919     1.42440119
H      1.36142946    -0.80629008     1.46119998
H      0.17342841    -2.71004421    -0.25282692
H     -1.66807098    -3.89161688    -1.47379836
H     -2.09124539    -2.32437089    -2.32908158
H      0.19284289    -2.17456591    -3.28667792
H      0.67482341    -3.74348253    -2.45757218
      18
Molecule      17618 -1684.90433992   CN(C)C(=O)C1CN1
C      0.17968407     1.43774290    -0.03835986
N      0.09960353    -0.01158148     0.04785967
C      0.38669955    -0.58420140     1.35014707
C     -0.28233021    -0.72258069    -1.05453594
O     -0.63963111    -0.18115551    -2.09505748
C     -0.24619989    -2.22922606    -0.98265844
C     -1.51702141    -2.93268900    -1.34211607
N     -0.38869608    -2.92325708    -2.26649268
H      1.17115428     1.78256051     0.27967412
H      0.00044434     1.73199082    -1.07069550
H     -0.57093883     1.91032676     0.60799862
H      0.02089340    -1.60695430     1.42170385
H      1.46215050    -0.57431548     1.57397601
H     -0.12174982     0.00181660     2.12481437
H      0.44507527    -2.69963908    -0.29317696
H     -1.74292313    -3.89125775    -0.88329701
H     -2.37542537    -2.30528569    -1.56645522
H     -0.54999150    -2.19145320    -2.96103815
      17
Molecule      17619 -1614.91256125   CN(C)C(=O)C1CO1
C     -0.00645115     1.47344915     0.09853339
N      0.16717167     0.02925310     0.07619570
C      1.50489826    -0.44083296    -0.23882417
C     -0.92211575    -0.76637149     0.32493705
O     -2.00656103    -0.31966084     0.65438273
C     -0.73945322    -2.26695025     0.18626336
C     -1.32811634    -3.13248636     1.22779317
O     -1.94750742    -2.98552255    -0.03763628
H      0.27044085     1.90831827    -0.87001405
H     -1.05206430     1.68857200     0.31070585
H      0.62460978     1.92830365     0.87212544
H      2.23556310     0.21049369     0.25291285
H      1.67517823    -1.45059941     0.13237691
H      1.71138217    -0.42007138    -1.31806797
H      0.10179642    -2.64550764    -0.38701191
H     -0.87901924    -4.10382572     1.43154178
H     -1.85075592    -2.65360352     2.05324156
      18
Molecule      17620 -1686.70529209   CN(C)C(=O)N1CC1
C      0.19632183     1.34205805    -0.07320340
N     -0.15031422    -0.06396021     0.02032496
C     -0.43869763    -0.57610320     1.34585751
C     -0.16387187    -0.82140237    -1.11846847
O      0.02788688    -0.36880728    -2.23379894
N     -0.47134781    -2.19461452    -0.88351881
C      0.65767587    -3.11876100    -0.68749946
C     -0.12908551    -3.11968111    -1.95018975
H      1.09106826     1.56341075     0.52343528
H      0.38692097     1.58232771    -1.11755307
H     -0.62434283     1.96765448     0.30042963
H     -1.11948321     0.10994318     1.86444200
H     -0.91497353    -1.55147707     1.27013336
H      0.47239682    -0.66652095     1.95433467
H      1.65992746    -2.69878823    -0.72667792
H      0.50929581    -3.88687519     0.06635126
H     -0.86124459    -3.90094920    -2.12987085
H      0.32890251    -2.68445299    -2.83264065
      24
Molecule      17621 -2218.84022442   CC(C)C(C)C1CC1
C     -0.07213247     1.54047790     0.03392591
C     -0.03499058     0.00596953    -0.04953561
C     -1.47110661    -0.53910385    -0.07917565
C      0.82120012    -0.49982198    -1.24109089
C      2.26206724     0.03886218    -1.18597260
C      0.85260294    -2.02055588    -1.32247583
C     -0.14753153    -2.80335036    -2.13589510
C      1.28561408    -2.70703505    -2.59440029
H      0.91528515     1.97586494     0.20560935
H     -0.47353252     1.97294476    -0.89106305
H     -0.72004394     1.86467584     0.85502503
H      0.44435851    -0.36666376     0.86893266
H     -1.99432691    -0.21656963    -0.98780821
H     -1.49878929    -1.63015310    -0.04927002
H     -2.04091976    -0.16342105     0.77736758
H      0.35516835    -0.12729554    -2.16700998
H      2.30275323     1.12739677    -1.27372633
H      2.74579553    -0.23893030    -0.24145084
H      2.86046937    -0.38272371    -1.99879838
H      1.18513874    -2.49881577    -0.40236559
H     -0.50556542    -3.75169392    -1.74924009
H     -0.89290508    -2.24572500    -2.69339399
H      1.49587136    -2.08376842    -3.45813589
H      1.91306133    -3.58872501    -2.52374442
      22
Molecule      17622 -2032.05324583   CC(C)C(C)C1CO1
C     -0.19639974     1.51733590    -0.06408091
C     -0.03076523    -0.00947570    -0.08519456
C     -1.38593889    -0.67562102    -0.37181260
C      1.06411044    -0.46553335    -1.08176743
C      2.43708588     0.17079389    -0.80630224
C      1.22040931    -1.97536655    -1.07272945
C      0.64488787    -2.85695833    -2.09580793
O      2.03600746    -2.53539369    -2.10667541
H      0.71218811     2.03077892     0.25990455
H     -0.46020875     1.89617153    -1.05908401
H     -0.99967135     1.80615926     0.62157635
H      0.29263569    -0.32425988     0.91889092
H     -1.74517905    -0.41510831    -1.37484231
H     -1.33268607    -1.76574180    -0.31023690
H     -2.14112559    -0.33817176     0.34544748
H      0.74922821    -0.17632401    -2.09484498
H      3.18613604    -0.25626748    -1.47833461
H      2.42427465     1.25243950    -0.95927639
H      2.75924263    -0.01989364     0.22463849
H      1.41219786    -2.40935554    -0.08736149
H      0.40420290    -3.89212439    -1.85537880
H      0.05946813    -2.42333497    -2.90583292
      22
Molecule      17623 -2034.35118551   CC(C)C(O)C1CC1
C     -0.04866048     1.50877046     0.20510505
C      0.01295499    -0.00656449    -0.03723756
C     -1.39294541    -0.61972384     0.00598127
C      0.71200173    -0.36746969    -1.36995265
O      0.02499228     0.19459523    -2.49115352
C      2.18858255    -0.03304213    -1.39232256
C      3.20001139    -1.03542888    -0.89213811
C      3.09516578    -0.73869322    -2.36664683
H      0.94461919     1.96775613     0.23736367
H     -0.63101517     2.00529715    -0.57915202
H     -0.53870074     1.72624774     1.15909183
H      0.61614958    -0.45809151     0.76241533
H     -1.99481112    -0.24780446    -0.82866874
H     -1.35273062    -1.71165439    -0.07218632
H     -1.90644749    -0.36928941     0.93988493
H      0.61379729    -1.45234396    -1.51076825
H      0.29297202     1.11569647    -2.56878857
H      2.42203293     1.01135175    -1.19648187
H      4.06384579    -0.66880511    -0.34887405
H      2.83091946    -1.99332215    -0.53976617
H      2.64803231    -1.49082068    -3.00790126
H      3.89138140    -0.17144077    -2.83579090
      21
Molecule      17624 -1910.02963702   CC(C)C(O)C1CN1
C      0.01287528     1.54231512     0.12492109
C      0.00768396     0.00944637     0.07544602
C      0.33901463    -0.58893189     1.44983390
C     -1.33463482    -0.51838026    -0.47093816
O     -1.66035099     0.07455807    -1.73122504
C     -1.37748781    -2.03192730    -0.57107889
C     -2.20152308    -2.83757101     0.36646461
N     -2.61063047    -2.68064164    -1.03608464
H      0.99847118     1.92021400     0.41476072
H     -0.25433028     1.96575828    -0.84517758
H     -0.71268011     1.90815355     0.86168078
H      0.78601288    -0.31360556    -0.63440297
H      0.41192155    -1.67934733     1.42023049
H      1.29254974    -0.19814420     1.81884380
H     -0.43042621    -0.32531925     2.18542042
H     -2.14268538    -0.18459728     0.19531217
H     -1.05991099    -0.29021573    -2.39137221
H     -0.47228442    -2.48459972    -0.97898353
H     -1.89012333    -3.84047760     0.64533987
H     -2.75237399    -2.30589641     1.13860235
H     -3.34149866    -1.97694015    -1.11987332
      20
Molecule      17625 -1849.20200664   CC(C)C(O)C1CO1
C     -0.04531447     1.57721094     0.01659710
C      0.03462194     0.04409442    -0.00579746
C      0.70940598    -0.45668111    -1.28878526
C      0.76235674    -0.52504940     1.23494191
O      2.10144752    -0.07010583     1.33191194
C      0.01862280    -0.22678619     2.53063649
C      0.68940731    -0.28910911     3.83211377
O      0.42924891     0.97550195     3.19933655
H      0.95712599     2.01590153    -0.02546471
H     -0.60137017     1.94430516    -0.85143630
H     -0.53885020     1.95193053     0.91785887
H     -0.98939217    -0.35707391     0.02523991
H      1.75439751    -0.13381604    -1.31797644
H      0.69523759    -1.55058188    -1.34785745
H      0.20427725    -0.06588041    -2.17773328
H      0.81669161    -1.61682887     1.12196750
H      2.05716447     0.77359572     1.80346664
H     -1.06148406    -0.37294088     2.49965553
H      0.10753827    -0.47919558     4.73173370
H      1.73819450    -0.57271762     3.87140602
      22
Molecule      17626 -2034.41330895   CC(O)C(C)C1CC1
C     -0.18441130     1.52711286     0.12249811
C      0.01074283     0.01427211     0.02478654
O      0.59303111    -0.34438766    -1.22969560
C      0.79161505    -0.60756667     1.21028124
C      0.70547986    -2.14004550     1.14694959
C      2.24162658    -0.15304142     1.26301791
C      2.66443377     1.10096970     1.99111527
C      3.02519616    -0.25265721     2.54787213
H      0.77681920     2.05206254     0.11019777
H     -0.77957672     1.88101094    -0.72410403
H     -0.70171413     1.80208875     1.04755371
H     -0.97834515    -0.46076107     0.00465893
H      1.37556908     0.20324099    -1.35254210
H      0.29816878    -0.26741847     2.13257965
H      1.11760685    -2.50202578     0.20044875
H      1.26333825    -2.60154217     1.96686316
H     -0.33406972    -2.47970351     1.20864712
H      2.80878255    -0.39267818     0.36592905
H      3.45272027     1.71219331     1.56443922
H      1.89886082     1.66863731     2.50940895
H      2.49773831    -0.58922924     3.43501583
H      4.06033435    -0.57246466     2.50198570
      20
Molecule      17627 -1846.98689821   CC(O)C(C)C1CO1
C     -0.05019687     1.51023021     0.31316585
C     -0.12556315    -0.00677269     0.13564246
O      0.22884529    -0.67360713     1.34683465
C     -1.48769716    -0.50278475    -0.39206623
C     -1.85723566     0.09724737    -1.75780192
C     -1.49209054    -2.01619791    -0.48449156
C     -2.05906911    -2.88058181     0.55059964
O     -2.76961635    -2.63589277    -0.66705640
H      0.90997128     1.77759839     0.76230615
H     -0.14445694     2.04086502    -0.63794503
H     -0.84955472     1.86614161     0.97586630
H      0.65133412    -0.31758143    -0.57591533
H     -0.39090287    -0.38930826     2.02792023
H     -2.26168956    -0.21396677     0.33494930
H     -2.00924684     1.17809171    -1.70252735
H     -1.07126797    -0.09596133    -2.49771622
H     -2.78193060    -0.35690084    -2.12346978
H     -0.70629955    -2.43672162    -1.11712960
H     -1.68444655    -3.89468863     0.68112021
H     -2.49555275    -2.43254418     1.44261588
      21
Molecule      17628 -1909.21826727   CC(O)C(C)N1CC1
C      0.00280513     1.52610928    -0.19795856
C     -0.01526770     0.02307498     0.09623341
O      0.55518472    -0.25490020     1.36662494
C     -1.42155899    -0.61623316     0.00736340
C     -1.32298209    -2.14253147     0.04657091
N     -2.19658380    -0.14290784     1.16324539
C     -3.10387398     0.98566181     0.97140270
C     -3.63319495    -0.39071179     1.16369881
H      1.02913958     1.89781518    -0.13595010
H     -0.38256033     1.74198412    -1.20105662
H     -0.59772774     2.07971495     0.52988188
H      0.62471569    -0.48079110    -0.63944224
H     -0.16937381    -0.12936188     1.99683178
H     -1.89775276    -0.30681668    -0.94024639
H     -2.31332438    -2.60654198     0.05420505
H     -0.78367629    -2.50983195    -0.83175307
H     -0.77940097    -2.45909977     0.94002240
H     -3.13901890     1.71112948     1.77917199
H     -3.17980755     1.41186641    -0.02700597
H     -4.06523522    -0.87947997     0.29225981
H     -4.06448347    -0.69295398     2.11376094
      20
Molecule      17629 -1848.47660569   CC(O)C(O)C1CC1
C     -0.00888438     1.54380510    -0.06140391
C      0.02419873     0.01809861    -0.02759497
O      0.67196194    -0.52349518    -1.17358946
C      0.64287974    -0.52109695     1.28120986
O     -0.08877851    -0.02611310     2.40494406
C      0.74900017    -2.02944903     1.28946526
C      2.03967301    -2.71935922     0.93511711
C      1.56067076    -2.71163592     2.36324682
H      1.01174291     1.94914870    -0.05188784
H     -0.50588372     1.89520810    -0.96955444
H     -0.53056155     1.93674405     0.81391081
H     -1.00387918    -0.36662517    -0.08576181
H      1.55779627    -0.14656443    -1.21422675
H      1.64949799    -0.09132839     1.39445003
H     -0.86456765    -0.58616771     2.51475339
H     -0.16027454    -2.53722873     0.97179628
H      1.98590985    -3.64313201     0.37050930
H      2.89252712    -2.09796624     0.68279029
H      2.07823947    -2.07707046     3.07461862
H      1.18195090    -3.63543147     2.78628934
      19
Molecule      17630 -1723.71705559   CC(O)C(O)C1CN1
C     -0.06054981     1.53741996     0.27714425
C     -0.05978039     0.01694191     0.15172027
O      0.19224679    -0.62463484     1.39690850
C     -1.35722075    -0.51460110    -0.49199414
O     -1.54374353     0.05013115    -1.79096169
C     -1.39206015    -2.02762075    -0.53099717
C     -2.28460110    -2.79341924     0.37050599
N     -2.58585754    -2.70103234    -1.06632470
H      0.89441831     1.88877137     0.67652042
H     -0.24057352     2.00292445    -0.69447571
H     -0.85773767     1.86561399     0.95728217
H      0.77604460    -0.29263926    -0.49140242
H     -0.45743084    -0.30153545     2.03107657
H     -2.21644010    -0.15019794     0.09054874
H     -0.95761621    -0.41315386    -2.40003127
H     -0.45555226    -2.49324196    -0.83854518
H     -1.98980496    -3.77938832     0.71763418
H     -2.89830735    -2.23391233     1.07259812
H     -3.31241515    -2.00783737    -1.23389804
      18
Molecule      17631 -1664.18585978   CC(O)C(O)C1CO1
C      0.05118319     1.51203808    -0.06676713
C     -0.01939197    -0.00717241     0.02802425
O      0.69743063    -0.50854696     1.15546617
C     -1.47719186    -0.52136531     0.06089153
O     -2.22825312    -0.03659171    -1.03485843
C     -1.50959082    -2.04255277     0.09135943
C     -2.70718527    -2.78597587    -0.30524664
O     -1.60070754    -2.64350641    -1.21281237
H      1.09126913     1.84392339    -0.12389747
H     -0.49146543     1.86570972    -0.94580294
H     -0.41027551     1.97439104     0.81636567
H      0.47645738    -0.45365268    -0.84344120
H      0.43311705     0.01068326     1.92321970
H     -1.95211973    -0.13481610     0.97540033
H     -2.07700615    -0.67534816    -1.74793521
H     -0.78503532    -2.50763786     0.75492707
H     -2.86544057    -3.79530659     0.06906643
H     -3.60220557    -2.23646971    -0.58758726
      18
Molecule      17632 -1736.45863536   CC(=O)C(O)C1CC1
C     -0.16933916     1.41385444     0.06755561
C     -0.00637634    -0.08094380    -0.06530383
O      1.07119993    -0.60264783    -0.26310969
C     -1.25011423    -0.97670485     0.04980489
O     -0.88125568    -2.31382750    -0.15445874
C     -1.94506651    -0.80182978     1.38952227
C     -3.05743914     0.20543806     1.56308986
C     -3.36780432    -1.26893738     1.53999396
H      0.77592099     1.90873020    -0.15819312
H     -0.95345001     1.77818960    -0.60387961
H     -0.48337574     1.66564589     1.08564950
H     -1.95136632    -0.65143358    -0.74097828
H      0.07859173    -2.28962688    -0.30409279
H     -1.29338285    -0.96657598     2.24372273
H     -3.12503079     0.73697164     2.50566497
H     -3.35317752     0.79643157     0.70217462
H     -3.85824152    -1.67206054     0.66059250
H     -3.64910134    -1.75357249     2.46771019
      17
Molecule      17633 -1613.20385297   CC(=O)C(O)C1CN1
C      0.04335328     1.36818433     0.26547733
C      0.00571372    -0.11065667    -0.02743971
O      1.00779710    -0.76585213    -0.22471412
C     -1.35548597    -0.82385184    -0.07956490
O     -1.14853757    -2.18452602    -0.34180079
C     -2.13516295    -0.62936231     1.21862071
C     -3.06727026    -1.68108577     1.68117355
N     -1.79009707    -1.44734411     2.38732274
H      1.02316831     1.77106009     0.00665880
H     -0.74241802     1.90303922    -0.27665899
H     -0.13404525     1.52767518     1.33537455
H     -1.93012028    -0.35361712    -0.89821149
H     -0.18657288    -2.26998743    -0.46366202
H     -2.36617519     0.40870865     1.44839267
H     -3.95732235    -1.40450196     2.23870764
H     -3.15153243    -2.57321626     1.06991651
H     -1.13575420    -2.16527986     2.07766512
      16
Molecule      17634 -1548.18069428   CC(=O)C(O)C1CO1
C      0.04510091     1.31752717     0.29855975
C     -0.00467791    -0.15779694    -0.01013380
O      0.98967271    -0.83616006    -0.14454939
C     -1.37916713    -0.83826083    -0.14854995
O     -1.20187898    -2.20167157    -0.38886790
C     -2.22839691    -0.57169700     1.09019730
C     -2.89203350    -1.66308911     1.80804570
O     -1.70121411    -1.05654396     2.32419943
H      1.04508083     1.70423246     0.09872270
H     -0.69951502     1.87418382    -0.27856185
H     -0.18535820     1.46480443     1.36021779
H     -1.89168974    -0.35892965    -1.00267175
H     -0.23869080    -2.33609848    -0.36955220
H     -2.66023366     0.42925445     1.14279884
H     -3.80040406    -1.45769047     2.37232446
H     -2.76695557    -2.67533949     1.43590826
      20
Molecule      17635 -1920.09928147   CC(C1CC1)C(C)=O
C      0.34678205     1.82456681    -0.06646435
C      0.06296807     0.31941120     0.00929215
C      0.61499762    -0.41503060    -1.20903056
C     -0.01854715    -1.68419284    -1.72368278
C     -0.13855517    -0.40434636    -2.51405386
C      0.70802686    -0.29604265     1.26041260
C     -0.07142222    -1.38570701     1.97083720
O      1.80105356     0.05988090     1.63847278
H      1.42390500     2.00462893    -0.03174543
H     -0.05257145     2.24315802    -0.99444683
H     -0.10642727     2.35710763     0.77557359
H     -1.02011637     0.14474137     0.04818553
H      1.69808059    -0.35962935    -1.28226952
H      0.62757835    -2.46909840    -2.10071802
H     -0.91214665    -2.04853527    -1.22673594
H     -1.10713037     0.08507344    -2.53563682
H      0.42653018    -0.30887601    -3.43455143
H     -1.00016057    -0.97017906     2.38010205
H     -0.36055164    -2.17074426     1.26387390
H      0.52548691    -1.81095641     2.77870478
      19
Molecule      17636 -1815.37673622   CC(C1CC1)C(N)=O
C     -0.33987904     1.79054319    -0.40478562
C     -0.08728197     0.30789099    -0.09393118
C     -1.39038882    -0.45121696     0.10884377
C     -1.44315632    -1.68005823     0.97961048
C     -2.10566407    -0.40059815     1.43296044
C      0.67043706    -0.33730326    -1.26083270
N      1.82603605    -0.98492443    -0.93087351
O      0.26414723    -0.27491885    -2.40595652
H      0.59945614     2.34722204    -0.48217330
H     -0.86483103     1.88219414    -1.35892010
H     -0.94884095     2.24720883     0.38047170
H      0.50813944     0.22684329     0.82544208
H     -2.01135145    -0.46769097    -0.78194452
H     -2.07084039    -2.50790774     0.66942191
H     -0.53415097    -1.98372931     1.48974814
H     -1.63751640     0.15020815     2.24300359
H     -3.18893272    -0.35108280     1.43407925
H      2.11731502    -1.11001147     0.02194151
H      2.31190048    -1.48831648    -1.65571288
      19
Molecule      17637 -1794.79693568   CC(C1CN1)C(C)=O
C     -0.82828437     2.00357316     0.62749621
C     -0.28109209     0.62767195     0.22416820
C      0.55987236     0.01963496     1.34119968
C      1.71254863    -0.86904804     1.04809369
N      1.93156076     0.48775270     1.58347036
C     -1.42631220    -0.35185206    -0.07883116
C     -1.23807843    -1.28644024    -1.25722086
O     -2.41469636    -0.38354232     0.61755860
H     -0.01584422     2.66857664     0.93392855
H     -1.36420250     2.47457372    -0.20220691
H     -1.52732514     1.89559155     1.45998946
H      0.35498558     0.71862377    -0.66646857
H     -0.00315213    -0.15571217     2.25590941
H      1.96993893    -1.67743440     1.72630834
H      1.96011909    -1.05988132     0.00620524
H      2.22246367     1.10888149     0.83107035
H     -0.28616328    -1.82158507    -1.17124492
H     -2.06344541    -1.99728294    -1.31058310
H     -1.19237606    -0.70589366    -2.18656379
      18
Molecule      17638 -1689.97963650   CC(C1CN1)C(N)=O
C     -0.31153013     1.55815903     0.05655668
C      0.00362959     0.06257613    -0.10011992
C     -1.26844653    -0.77214344    -0.10699507
C     -1.27809352    -2.15210154     0.43470006
N     -1.97671063    -1.06379309     1.14740115
C      0.73609683    -0.17463944    -1.42680708
N      1.91713822    -0.85147799    -1.33810725
O      0.28235603     0.21144591    -2.48709890
H      0.60532625     2.14976958     0.13951579
H     -0.86355091     1.90972478    -0.81832629
H     -0.91768837     1.73324968     0.94996614
H      0.62972841    -0.27142944     0.73899121
H     -1.92909989    -0.54044707    -0.93894132
H     -1.92675747    -2.90862765     0.00297530
H     -0.35439024    -2.54085173     0.85796978
H     -1.41500797    -0.76011440     1.94053311
H      2.26790918    -1.21472148    -0.47031222
H      2.40241812    -1.07751734    -2.19138372
      18
Molecule      17640 -1731.96692258   CC(C1CO1)C(C)=O
C     -0.65887656     1.82678980     0.31154805
C     -0.14049141     0.37771606     0.19466971
C      0.65963295     0.00157623     1.42599354
C      1.90415638    -0.77099497     1.34500357
O      1.92862719     0.64257327     1.56327870
C     -1.33229928    -0.56966220     0.02629957
C     -1.67421878    -0.99208312    -1.38870588
O     -1.97462446    -0.93995273     0.98316853
H      0.18462180     2.50636534     0.45684675
H     -1.19948568     2.13452317    -0.58887384
H     -1.33649032     1.92022334     1.16541802
H      0.51085465     0.30978030    -0.68431276
H      0.07597327    -0.05641501     2.34339617
H      2.22121006    -1.38097055     2.18934536
H      2.27326728    -1.09779083     0.37319603
H     -0.86868927    -1.62001140    -1.78840323
H     -2.61071040    -1.55085661    -1.39973598
H     -1.74769242    -0.11919284    -2.04687678
      17
Molecule      17641 -1627.46588818   CC(C1CO1)C(N)=O
C      0.15816183     1.52585024     0.20445129
C     -0.11002597     0.01810302     0.05983663
C      0.53831577    -0.74691733     1.19981105
C      1.19233617    -2.04523126     1.00480803
O      1.96135099    -0.84806235     1.15695454
C     -1.61774482    -0.24717111     0.09648776
N     -2.15137950    -0.78883977    -1.03561366
O     -2.28751760     0.00222039     1.08139886
H      1.23402261     1.70807188     0.26726189
H     -0.24019349     2.08232605    -0.64935061
H     -0.32140670     1.90419453     1.11101850
H      0.32414243    -0.34066626    -0.88082892
H      0.12451484    -0.51783452     2.18127481
H      1.25655252    -2.75150545     1.83095838
H      1.21885083    -2.49204340     0.01125637
H     -1.61212306    -0.93125652    -1.87073651
H     -3.14792457    -0.93216059    -1.07066998
      19
Molecule      17642 -1789.10040472   CC(N1CC1)C(C)=O
C     -0.40376181     1.59922714    -1.04826559
C     -0.00132905     0.52870095    -0.02205592
N     -1.17651262     0.15066123     0.75995027
C     -2.20770135    -0.74110955     0.23401010
C     -1.31327678    -1.17553597     1.34640341
C      0.76249038    -0.58897290    -0.75831243
C      2.27680155    -0.52521468    -0.67608188
O      0.19541588    -1.46427773    -1.37562314
H      0.47029514     2.01224516    -1.56120173
H     -1.07088316     1.16758176    -1.79984713
H     -0.92755880     2.41110068    -0.53772466
H      0.69754835     0.98235411     0.69304085
H     -3.22786505    -0.42978175     0.44547917
H     -2.04341577    -1.21543108    -0.72642093
H     -0.58025497    -1.94064041     1.10230124
H     -1.67019064    -1.19476328     2.37295093
H      2.59474605    -0.74986428     0.34939994
H      2.72179086    -1.24839977    -1.36051525
H      2.63943533     0.48352809    -0.90258467
      18
Molecule      17643 -1685.54000701   CC(N1CC1)C(N)=O
C     -0.56574771     1.29314802     1.41504928
C     -0.02710883     0.53652919     0.20031495
N      1.22994089    -0.12942196     0.56727626
C      1.20779418    -1.40066300     1.28869649
C      1.66121218    -1.33607061    -0.13007077
C     -1.11693324    -0.40625983    -0.34578155
N     -1.35932028    -0.30115361    -1.68360655
O     -1.70804181    -1.20639906     0.35898611
H      0.22812710     1.90717257     1.84681705
H     -1.40311544     1.93896150     1.13403413
H     -0.92165399     0.58323286     2.16547384
H      0.24080386     1.25712207    -0.58380770
H      1.93646095    -1.48183995     2.09102346
H      0.24623102    -1.86916304     1.47283612
H      1.00377697    -1.77727982    -0.87655999
H      2.71829393    -1.37521891    -0.37971472
H     -0.87523421     0.35607605    -2.26879395
H     -2.06177100    -0.89560859    -2.09390380
      19
Molecule      17644 -1807.61381658   CN(C1CC1)C(C)=O
C      0.43890751     1.50448217     0.00837151
N      0.03630688     0.10194081     0.02516810
C      0.36574588    -0.65882258     1.19697488
C     -0.10564913    -0.16974313     2.54449193
C     -0.69701837    -1.41902258     1.95246460
C     -0.32617293    -0.48371562    -1.17411949
C     -0.52885531    -1.99141571    -1.17529058
O     -0.48147078     0.16992792    -2.19111762
H      1.51493804     1.60468237     0.20000801
H      0.20842765     1.90593517    -0.97674934
H     -0.09816371     2.07633049     0.77103213
H      1.35947064    -1.10878688     1.18853416
H      0.58034872    -0.25464076     3.37931376
H     -0.73492303     0.71210572     2.56784775
H     -1.71302516    -1.35252567     1.58212147
H     -0.43009974    -2.38236634     2.37231976
H     -1.40756450    -2.27748927    -0.59106386
H     -0.67647646    -2.29681416    -2.21064644
H      0.32856307    -2.52347802    -0.75336214
      18
Molecule      17645 -1694.39793067   CN(C1CC1)C(N)=O
C     -0.21465020     1.48524531    -0.07920760
N     -0.14520078     0.03878652    -0.01493998
C     -0.11593283    -0.63824162     1.25843340
C      0.44337863    -0.00198442     2.50103361
C     -1.04245154    -0.29271671     2.39183826
C     -0.04597659    -0.74707804    -1.14393308
N      0.03328691    -0.04976478    -2.35021505
O     -0.07128446    -1.96687649    -1.11713023
H      0.77585640     1.96298547    -0.12279497
H     -0.79535334     1.79469478    -0.95098111
H     -0.72828043     1.87460593     0.80272161
H      0.08683725    -1.68790616     1.09940769
H      1.05520793    -0.61202528     3.15653289
H      0.74533712     1.03918254     2.46268841
H     -1.70880867     0.55654079     2.28341701
H     -1.46461449    -1.10935332     2.96683775
H      0.56092885     0.80980901    -2.36934755
H      0.26551103    -0.67797998    -3.10535091
      17
Molecule      17646 -1632.19856459   NC(=O)C(O)C1CC1
N     -0.18183173     1.25215254    -0.00711104
C     -0.00894709    -0.08933857    -0.08256115
O      1.06900402    -0.61772424    -0.30293838
C     -1.27265968    -0.96000865     0.08003225
O     -0.87709023    -2.30481033     0.08773093
C     -2.06141928    -0.62040619     1.32920347
C     -3.17874682     0.40224770     1.28172374
C     -3.49267434    -1.06485726     1.43497477
H      0.63253049     1.84272797    -0.05533781
H     -1.04742473     1.64054923     0.32583163
H     -1.91514292    -0.75347021    -0.79620436
H      0.07258006    -2.28110149    -0.12377287
H     -1.47578159    -0.66023832     2.24352923
H     -3.31685981     1.05368413     2.13754787
H     -3.41658074     0.86555206     0.32825961
H     -3.92201610    -1.58210954     0.58395888
H     -3.84817067    -1.41642757     2.39648166
      16
Molecule      17647 -1508.30372254   NC(=O)C(O)C1CN1
N      0.06060994     1.24043424     0.09770214
C      0.01666824    -0.10975990     0.03912634
O      1.01292051    -0.81582513     0.03207202
C     -1.37778747    -0.76562064    -0.04905519
O     -1.18701558    -2.14453630    -0.21074786
C     -2.21352136    -0.47282806     1.19528125
C     -3.21162719    -1.46322176     1.65700642
N     -1.96676868    -1.23769599     2.41992661
H      0.95379486     1.68919016     0.22082675
H     -0.77222489     1.79731278     0.17542860
H     -1.89710713    -0.34507114    -0.92650986
H     -0.21774123    -2.25465731    -0.21045367
H     -2.41674975     0.58429965     1.36376001
H     -4.11940556    -1.12666073     2.14928906
H     -3.29688255    -2.38238733     1.08704539
H     -1.32126388    -1.99169435     2.18680504
      15
Molecule      17648 -1442.82059941   NC(=O)C(O)C1CO1
N      0.05996563     1.21165449     0.08909352
C     -0.00654275    -0.14021612     0.04432596
O      0.97177623    -0.86444290     0.09450597
C     -1.41093607    -0.76715238    -0.10176289
O     -1.25545733    -2.14316993    -0.27570844
C     -2.27674850    -0.43498576     1.11046166
C     -3.06213657    -1.46948419     1.78986369
O     -1.84589253    -0.96729869     2.35669527
H      0.95276775     1.64244191     0.26752902
H     -0.76470851     1.78442603     0.12904506
H     -1.89747591    -0.32517818    -0.98740238
H     -0.30668056    -2.30232109    -0.12176451
H     -2.63198080     0.59818924     1.15580496
H     -3.97221839    -1.19076344     2.31887508
H     -3.00602329    -2.48717100     1.41554424
      22
Molecule      17652 -2079.37561742   CC1(CCC1)C1CC1
C      0.03607049     1.58087454    -0.10652613
C      0.00198098     0.05187802    -0.06393549
C      1.04768022    -0.56672054    -1.05515145
C      2.05085147    -0.72009985     0.11833592
C      0.87907760    -0.50260807     1.11161055
C     -1.38841809    -0.54634788    -0.15442293
C     -2.61239590     0.05926705     0.48979395
C     -2.49537407     0.01479498    -1.01446530
H      1.06674928     1.94338567    -0.03703919
H     -0.38114347     1.97060794    -1.04099723
H     -0.51879184     2.02294559     0.72767833
H      0.71362472    -1.53406644    -1.44190976
H      1.34989293     0.05575066    -1.90231165
H      2.58993911    -1.66764411     0.18832068
H      2.78559369     0.08865958     0.15157774
H      1.04956899     0.16995167     1.95723383
H      0.48483911    -1.44706882     1.49826749
H     -1.36204058    -1.63395210    -0.12021765
H     -3.31691996    -0.60748195     0.97505290
H     -2.52216719     1.02679220     0.97056222
H     -2.32752780     0.95281966    -1.53149649
H     -3.11949338    -0.68251339    -1.56275446
      20
Molecule      17653 -1894.21953595   CC1(CCC1)C1CO1
C      0.02337167     1.65176241     0.22109365
C     -0.03523938     0.13779511     0.00610102
C      0.88701892    -0.35429373    -1.15290850
C      1.96496103    -0.73901736    -0.10497885
C      0.88177984    -0.64927451     1.00177441
C     -1.47548150    -0.31497253    -0.02911909
C     -2.23512468    -0.49136561    -1.27268231
O     -1.74906770    -1.62141404    -0.54127477
H      1.05877342     2.00010350     0.29080959
H     -0.45564985     2.18731124    -0.60628611
H     -0.48515262     1.94023280     1.14867612
H      0.46515788    -1.23750918    -1.63818865
H      1.15878278     0.38287078    -1.91340668
H      2.45885407    -1.70400754    -0.23636135
H      2.73651293     0.02790948     0.00292134
H      1.14700392    -0.14147989     1.93323345
H      0.46019165    -1.62922206     1.24056941
H     -2.04440987    -0.07646461     0.87354975
H     -3.31689211    -0.36625548    -1.27473322
H     -1.74541117    -0.31402466    -2.22919975
      21
Molecule      17654 -1953.32402532   CC1(CCC1)N1CC1
C     -0.13857653     1.38698393    -0.34447292
C      0.07334634    -0.08920249    -0.01084862
C      1.17441303    -0.73375993    -0.93024654
C      2.20067426    -0.51749707     0.21525047
C      1.02286664    -0.29990570     1.20196174
N     -1.24710736    -0.69043248     0.14891213
C     -1.92062508    -1.23436097    -1.02207618
C     -1.42941614    -2.12988222     0.06387912
H      0.81561386     1.91782604    -0.41827032
H     -0.65889341     1.49439329    -1.30263464
H     -0.74657795     1.86430891     0.42945418
H      1.00681422    -1.79562893    -1.12873550
H      1.36810814    -0.23447427    -1.88334352
H      2.87762376    -1.34671122     0.43123605
H      2.80125852     0.38419710     0.07234048
H      1.09732676     0.52163127     1.91916877
H      0.76850667    -1.21492527     1.74389538
H     -2.97798706    -1.00310026    -1.12031602
H     -1.37213000    -1.26342797    -1.96267590
H     -0.57720004    -2.76658846    -0.16475238
H     -2.12290967    -2.55353563     0.78556028
      20
Molecule      17655 -1897.23722898   CC1(CCO1)C1CC1
C     -0.12345554     1.69878352    -0.36302435
C     -0.04562823     0.20466123    -0.07566068
C      0.97088431    -0.58733005    -0.94601441
C      1.75359942    -0.76327835     0.36640894
O      0.75346525    -0.04689595     1.11985794
C     -1.42422038    -0.40987354     0.04676542
C     -1.64277591    -1.68839601     0.81093560
C     -2.14888148    -0.37956351     1.36764796
H      0.87792825     2.13311099    -0.43516931
H     -0.64949331     1.88316772    -1.30651152
H     -0.66599728     2.21056611     0.43749223
H      0.57507969    -1.50811412    -1.37673551
H      1.47134378    -0.00602343    -1.72257437
H      1.87070711    -1.79479830     0.71971039
H      2.72914813    -0.26356178     0.41101641
H     -2.03361181    -0.26859262    -0.84297732
H     -2.36130178    -2.40205077     0.42318637
H     -0.78592426    -2.12746223     1.30902938
H     -1.60911593     0.02715347     2.21533877
H     -3.21609371    -0.18803768     1.36946388
      19
Molecule      17656 -1772.86924479   CC1(CCO1)C1CN1
C     -0.22688270     1.57638588     0.00263717
C     -0.00569456     0.07124144    -0.06418798
C      1.02356693    -0.41487231    -1.12153803
C      1.86816238    -0.83972945     0.09299375
O      0.86189764    -0.37398988     1.02034667
C     -1.32254854    -0.68014742    -0.03402969
C     -1.39842598    -2.07656054     0.45097033
N     -1.94971906    -0.97261089     1.26335711
H      0.72910679     2.10733710     0.01211797
H     -0.80630019     1.91742007    -0.86229629
H     -0.78001137     1.84120507     0.90900702
H      0.67504132    -1.22972553    -1.75739551
H      1.45512876     0.37275630    -1.74155972
H      2.05078529    -1.91568077     0.19574936
H      2.81598762    -0.30565510     0.22704698
H     -2.02696164    -0.35883014    -0.80054481
H     -2.13793546    -2.75487207     0.03497290
H     -0.48149658    -2.54460576     0.79578617
H     -1.26747841    -0.76043439     1.99101224
      18
Molecule      17657 -1708.24831967   CC1(CCO1)C1CO1
C      0.18958264     1.80723016     0.63785104
C      0.05657276     0.33475750     0.27435050
C      0.50284400    -0.08350370    -1.14942805
C      1.57989199    -0.90746978    -0.42107705
O      1.13184280    -0.44682987     0.87139330
C     -1.27767852    -0.21263931     0.73295720
C     -2.48723368    -0.16329074    -0.09508421
O     -1.77394718    -1.38811542     0.09443181
H      1.18343398     2.17437636     0.36815996
H     -0.56155114     2.40872904     0.11492509
H      0.05700421     1.95103641     1.71545818
H     -0.22864700    -0.67108208    -1.70337551
H      0.87361330     0.73687981    -1.76573177
H      1.48424035    -1.99463366    -0.52071839
H      2.61976001    -0.62017548    -0.61713534
H     -1.39314411    -0.21570712     1.81830471
H     -3.46626992    -0.11122885     0.37806709
H     -2.43557139     0.25292867    -1.10072520
      20
Molecule      17658 -1889.53141270   CC1(COC1)C1CC1
C      0.02817487     1.60905906    -0.11684084
C      0.00625700     0.08272352    -0.05893391
C      1.08922078    -0.56094919    -0.97151875
O      1.92568152    -0.87672712     0.15799709
C      0.89713001    -0.48017521     1.08536900
C     -1.36598966    -0.55035934    -0.16221035
C     -2.60880834     0.04309307     0.45677198
C     -2.46873725    -0.01573046    -1.04427590
H      1.05775100     1.97072082    -0.03485967
H     -0.37845007     1.98572364    -1.06098111
H     -0.54330721     2.05504835     0.70359993
H      0.75920694    -1.46363418    -1.50387368
H      1.58925534     0.10908787    -1.68180610
H      1.26207908     0.24666041     1.82158480
H      0.46782912    -1.34111521     1.61606101
H     -1.31801353    -1.63627448    -0.11517992
H     -3.30808000    -0.63083315     0.93919759
H     -2.54079340     1.01684366     0.92843759
H     -2.30772617     0.91895549    -1.56936777
H     -3.07170675    -0.73010815    -1.59380742
      18
Molecule      17659 -1703.04250112   CC1(COC1)C1CO1
C      0.01456835     1.65988538     0.23374745
C     -0.03350424     0.15057730     0.00116706
C      0.91998974    -0.35411348    -1.11143754
O      1.83593249    -0.89908082    -0.14123797
C      0.90931653    -0.65889768     0.93401004
C     -1.46244828    -0.33331486    -0.04637465
C     -2.21200093    -0.50977847    -1.29613019
O     -1.70549343    -1.63689354    -0.57542171
H      1.05022742     2.00488609     0.30742592
H     -0.46765673     2.20212199    -0.58699484
H     -0.49738848     1.93391818     1.16343821
H      0.49500327    -1.13912145    -1.74779586
H      1.38809266     0.41812799    -1.73353883
H      1.36840176    -0.10445787     1.76166636
H      0.47510425    -1.59231514     1.31500815
H     -2.03998928    -0.11237364     0.85482732
H     -3.29571857    -0.40563668    -1.29966567
H     -1.72482951    -0.31065724    -2.24997409
      19
Molecule      17660 -1760.76646966   CC1(COC1)N1CC1
C      0.10648705     1.59889217    -0.42163818
C      0.03740379     0.10341982    -0.10424104
C      1.09632227    -0.72907294    -0.87267593
O      1.92146072    -0.84595157     0.30371215
C      0.88188404    -0.29185044     1.13486210
N     -1.27269984    -0.53991292    -0.10456177
C     -2.45725710     0.16176845     0.37439389
C     -2.29635233    -0.16213521    -1.07119608
H      1.14899972     1.92787012    -0.38408204
H     -0.27155788     1.82541225    -1.42374958
H     -0.45178381     2.19948045     0.30366886
H      0.71476685    -1.70027379    -1.20991412
H      1.62011811    -0.22729139    -1.69498841
H      1.25053491     0.52648573     1.76474110
H      0.39790058    -1.05403337     1.75719347
H     -3.12124118    -0.42470612     1.00354276
H     -2.38006681     1.20968340     0.65453000
H     -2.11261769     0.67232826    -1.74388015
H     -2.84064686    -0.98955065    -1.51816079
      20
Molecule      17661 -1897.51458817   OC1(CCC1)C1CC1
O     -0.30062911     1.58631625    -0.18102790
C      0.05271061     0.22304377    -0.08191303
C      1.14245541    -0.31361661    -1.06435763
C      1.77070830    -1.10186810     0.11676630
C      0.98120005    -0.19787194     1.10194709
C     -1.22726081    -0.58355489    -0.13407120
C     -2.49315004    -0.07448802     0.50377054
C     -2.38153459    -0.15438483    -1.00123302
H      0.50731191     2.10678442    -0.14903640
H      0.79874524    -0.86808557    -1.94106283
H      1.79562873     0.49960794    -1.39944762
H      1.43319784    -2.14093759     0.14716384
H      2.85932129    -1.09406131     0.19736353
H      1.58409146     0.65142490     1.44173890
H      0.50743167    -0.65905266     1.97202630
H     -1.05412102    -1.65389834    -0.06434176
H     -3.13223665    -0.78507971     1.01653849
H     -2.46162338     0.91407339     0.94560785
H     -2.27768086     0.78240037    -1.53519426
H     -2.94374478    -0.92000002    -1.52473579
      19
Molecule      17662 -1773.51495203   OC1(CCC1)C1CN1
O     -0.35685392     1.51088958     0.32627170
C      0.05831524     0.16993737     0.17000408
C      0.98006279    -0.16171707    -1.04637368
C      1.82573616    -1.07089015    -0.11368983
C      1.18153929    -0.36690984     1.11172108
C     -1.18926604    -0.68919606     0.20523475
C     -2.35533344    -0.31491741     1.03836559
N     -2.42583132    -0.22531628    -0.43593016
H      0.41141216     2.07950004     0.22231779
H      0.50949601    -0.60706925    -1.92595875
H      1.53973106     0.72593238    -1.36146751
H      1.53653369    -2.12198251    -0.18685272
H      2.91100060    -1.00699993    -0.20987003
H      1.79999884     0.45781897     1.48092812
H      0.87282502    -0.97884920     1.96284962
H     -0.98639928    -1.74716335     0.04938239
H     -2.97619141    -1.08931592     1.48032228
H     -2.29282017     0.61003912     1.60184991
H     -2.29233708     0.75071394    -0.69424742
      18
Molecule      17663 -1708.58905731   OC1(CCC1)C1CO1
O     -0.34900997     1.60808438     0.23789603
C      0.01646746     0.25467946     0.06296531
C      0.99771702    -0.11437173    -1.09045946
C      1.72798225    -1.07788001    -0.11887496
C      1.03448390    -0.36259139     1.07131003
C     -1.30087432    -0.49388786     0.04223176
C     -2.08189771    -0.70010495    -1.17910371
O     -1.33150041    -1.77097616    -0.59272571
H      0.45270684     2.11226269     0.40962508
H      0.57827766    -0.53998342    -2.00359430
H      1.60817946     0.75562870    -1.35262671
H      1.37722233    -2.10406335    -0.23669036
H      2.81933772    -1.06881527    -0.13380883
H      1.66679443     0.41819544     1.50903919
H      0.62940355    -0.97461665     1.88176408
H     -1.84021194    -0.44721005     0.98981505
H     -3.16364033    -0.80056083    -1.11317353
H     -1.70413142    -0.33218079    -2.13087611
      18
Molecule      17664 -1706.64691551   OC1(COC1)C1CC1
O     -0.14324812     1.46961303    -0.17603845
C      0.01548479     0.07644460    -0.07282877
C      1.08623296    -0.59782942    -0.97611189
O      1.67148429    -1.26196150     0.16080615
C      0.90198626    -0.46633750     1.08325232
C     -1.34652098    -0.56785027    -0.15355104
C     -2.55519246     0.09411673     0.45553677
C     -2.42076745    -0.00182352    -1.04557961
H      0.72491723     1.88153874    -0.12363503
H      0.73570133    -1.30195521    -1.73853290
H      1.77827789     0.12251058    -1.43922146
H      1.50934838     0.31443957     1.56680472
H      0.41422901    -1.07250366     1.85436487
H     -1.29540343    -1.65031585    -0.07977520
H     -3.28524376    -0.53437016     0.95329567
H     -2.41420364     1.07190516     0.90006533
H     -2.19230791     0.91355264    -1.57798518
H     -3.05826723    -0.69633883    -1.58127995
      17
Molecule      17665 -1582.08754093   OC1(COC1)C1CN1
O     -0.19832378     1.41730265     0.31444407
C      0.01907050     0.03852792     0.14383570
C      0.92697347    -0.40947587    -1.03531804
O      1.71936219    -1.22673603    -0.15295411
C      1.10390721    -0.65082647     1.01542180
C     -1.32296761    -0.65494906     0.18306690
C     -2.41354950    -0.15814321     1.05474384
N     -2.50364385    -0.01952133    -0.41340435
H      0.64271810     1.87714794     0.22986469
H      0.46415344    -0.98808941    -1.84164698
H      1.50849559     0.41797674    -1.47082692
H      1.76440788     0.06511852     1.52753786
H      0.77150389    -1.41086581     1.73085538
H     -1.24919337    -1.72436515    -0.00472999
H     -3.11604563    -0.86093118     1.49333936
H     -2.22155705     0.73548397     1.63970534
H     -2.25725340     0.93890969    -0.65350772
      16
Molecule      17666 -1516.70356429   OC1(COC1)C1CO1
O     -0.09914431     1.51142381     0.28718391
C     -0.00550588     0.12431631     0.05321208
C      0.93254879    -0.33359702    -1.09301730
O      1.82012710    -0.98855293    -0.16537205
C      0.98063987    -0.66426086     0.95733745
C     -1.42762969    -0.38003702     0.04134304
C     -2.19832826    -0.55079054    -1.19271450
O     -1.64190513    -1.67750882    -0.50477832
H      0.79047442     1.86400752     0.39680862
H      0.50065963    -1.04144837    -1.80844976
H      1.41740335     0.49174752    -1.63032533
H      1.49675464    -0.05187986     1.70954043
H      0.56898045    -1.55940521     1.43900422
H     -1.97134521    -0.17371625     0.96440010
H     -3.28350945    -0.47613722    -1.16278438
H     -1.74146285    -0.31832873    -2.15308815
      20
Molecule      17667 -1891.55701327   CC1(CC1O)C1CC1
C      0.02554345     1.60822413     0.03106915
C      0.01001856     0.09251778    -0.00689112
C      1.11182155    -0.58950237    -0.81049378
C      1.12621407    -0.63875513     0.69806037
O      2.06080812     0.12111474     1.41083930
C     -1.32926963    -0.59890230    -0.00365373
C     -2.50659552    -0.11813329     0.80976461
C     -2.54611447    -0.03643306    -0.69761424
H      1.04758093     1.97258315     0.14393242
H     -0.39284918     2.03396424    -0.88688311
H     -0.54924583     1.99583328     0.87878202
H      0.87675295    -1.49327737    -1.36366253
H      1.84659500     0.05414779    -1.28391939
H      0.86581313    -1.58623930     1.17161787
H      2.93081168    -0.26109738     1.25646566
H     -1.23812323    -1.68111791    -0.06358398
H     -3.12012210    -0.86270525     1.30518549
H     -2.41145011     0.80997208     1.36175502
H     -2.47173405     0.94742087    -1.14678617
H     -3.19018259    -0.72070475    -1.23910406
      19
Molecule      17668 -1767.79394821   CC1(CC1O)C1CN1
C      0.00973535     1.70950361     0.38845326
C     -0.05591308     0.23311444     0.03986552
C      0.96731311    -0.30604773    -0.94482036
C      1.05342626    -0.66430551     0.52093953
O      2.04755314    -0.09818993     1.32351954
C     -1.45994122    -0.31244096     0.04574137
C     -2.29496021    -0.31269898    -1.18242919
N     -1.84481868    -1.58289947    -0.58355131
H      1.04291992     2.04093551     0.50287937
H     -0.47353675     2.31263559    -0.38745793
H     -0.50636051     1.90598815     1.33509679
H      0.69443188    -1.07820684    -1.65827454
H      1.69436627     0.40667195    -1.32002087
H      0.76978114    -1.68053226     0.79649889
H      2.88644028    -0.51032989     1.09258397
H     -1.96976325    -0.15142278     0.99537791
H     -3.36435380    -0.13045092    -1.12629836
H     -1.82320819     0.01726983    -2.10486662
H     -1.07600274    -1.96399114    -1.12972753
      18
Molecule      17669 -1706.55341660   CC1(CC1O)C1CO1
C     -0.08219686     1.74688640     0.30809377
C     -0.06498622     0.25932014     0.01590364
C      1.22560212    -0.39136539    -0.44547620
C      0.69023931    -0.65905334     0.94106540
O      1.30543343    -0.08066177     2.05587436
C     -1.35442948    -0.26451298    -0.54843339
C     -1.57178139    -0.45482013    -1.98880911
O     -1.34283570    -1.57224473    -1.12381718
H      0.82238788     2.04570823     0.83957298
H     -0.15746226     2.32817914    -0.61738705
H     -0.93784762     2.01132646     0.94052394
H      1.16447371    -1.19511337    -1.17059226
H      2.09568143     0.25228475    -0.52306982
H      0.25374790    -1.64209840     1.11529816
H      2.14287437    -0.53363568     2.19846181
H     -2.23310726    -0.06496621     0.06932524
H     -2.57635022    -0.38644703    -2.40295086
H     -0.76168286    -0.23295650    -2.68161461
      19
Molecule      17670 -1763.56327937   CC1(CC1O)N1CC1
C      0.22080958     1.36821235    -0.38879657
C      0.17213986    -0.09193691     0.00514059
C      1.48509451    -0.87154390    -0.00689325
C      0.82253317    -0.51739440     1.29590627
O      1.48814692     0.40597062     2.10869591
N     -1.10508536    -0.68266687    -0.34170953
C     -1.24683550    -1.28098460    -1.66755287
C     -1.26400552    -2.12667260    -0.44307599
H      1.11501511     1.84877987     0.01283357
H      0.22607603     1.47786675    -1.47864954
H     -0.66235921     1.89016798    -0.00600465
H      1.51436966    -1.91482037    -0.30193677
H      2.37693512    -0.31032939    -0.26398659
H      0.33663592    -1.33413813     1.83145929
H      0.82310267     0.90518518     2.59518978
H     -2.16609473    -1.04977899    -2.19794960
H     -0.35674522    -1.34305868    -2.29112019
H     -0.40665232    -2.77416795    -0.27509061
H     -2.20044391    -2.51540074    -0.05250219
      22
Molecule      17671 -2080.14368901   CC1CC1(C)C1CC1
C     -0.12778967     1.31089455    -0.27946060
C      0.19907971    -0.13170324     0.04051873
C      1.62418200    -0.63249313     0.09582022
C      0.78899028    -0.60312968     1.35748112
C      1.16036076     0.40559810     2.43179752
C      0.25867052    -1.88623154     1.94355990
C      0.26689490    -3.20994394     1.22515726
C      1.18635779    -2.98709326     2.40099839
H      0.62009402     2.00225764     0.11848589
H     -0.16696420     1.46506217    -1.36384625
H     -1.10159137     1.60331641     0.13017473
H     -0.50419908    -0.83995446    -0.39195765
H      1.86775408    -1.57862323    -0.37566811
H      2.41698635     0.10598833     0.01898577
H      1.56231851     1.33204527     2.01452921
H      0.29049395     0.66706494     3.04666372
H      1.92061279    -0.01373732     3.10029691
H     -0.60794989    -1.72486462     2.58282709
H     -0.59058466    -3.86074752     1.35776661
H      0.71302663    -3.27385965     0.23867737
H      2.24324467    -2.86619412     2.18647718
H      0.97524991    -3.49961598     3.33312875
      20
Molecule      17672 -1892.19707293   CC1CC1(C)C1CO1
C     -0.02730424     1.22819337    -0.42295123
C      0.23793938    -0.17488847     0.07741651
C      1.63855529    -0.68785692     0.31456376
C      0.70654307    -0.49217888     1.48790737
C      1.00467974     0.61938368     2.48011096
C      0.06663308    -1.67579859     2.15114862
C      0.31473654    -3.08277719     1.81341983
O      0.89316782    -2.50500111     2.98225499
H      0.69855495     1.94750676    -0.03444793
H      0.03344488     1.26292814    -1.51638524
H     -1.02640419     1.57538038    -0.13624035
H     -0.44709650    -0.91526881    -0.33077786
H      1.89707435    -1.68723152    -0.01592396
H      2.45372458     0.02374818     0.22333480
H      1.48989072     1.47648211     2.00780224
H      0.08779819     0.97797362     2.96333852
H      1.67124490     0.24809824     3.26531262
H     -0.89839410    -1.44870658     2.61249069
H     -0.46833771    -3.82004908     1.99077983
H      1.01858197    -3.34595410     1.02661863
      21
Molecule      17673 -1950.57741638   CC1CC1(C)N1CC1
C      1.96737757     0.89034248    -0.59204984
C      1.16188332    -0.31750036    -0.16693541
C      1.79656965    -1.48668945     0.55329135
C      0.78391964    -0.62102885     1.26933237
C      1.25738256     0.28271381     2.39370581
N     -0.51909426    -1.25425595     1.36655703
C     -1.00428986    -1.79311178     2.62885310
C     -1.63692804    -0.58697300     2.01775653
H      2.77904815     1.11536790     0.10580799
H      2.42444128     0.71875717    -1.57310576
H      1.34016084     1.78565851    -0.67283682
H      0.38062071    -0.59962417    -0.86661364
H      1.48914145    -2.48870030     0.27820065
H      2.83638486    -1.39255986     0.85165503
H      2.27867264     0.62406983     2.21315316
H      0.63117164     1.17558343     2.49808926
H      1.26506392    -0.24052048     3.35606267
H     -1.48672271    -2.76515961     2.56691076
H     -0.42185929    -1.63741868     3.53410052
H     -1.46933037     0.36202145     2.52197450
H     -2.59163200    -0.66019820     1.50324061
      20
Molecule      17674 -1895.28818457   CC1CC1(O)C1CC1
C     -0.20068898     1.37128632    -0.30535881
C      0.14631529    -0.07694305    -0.04303071
C      1.59423121    -0.52647774     0.06629119
C      0.69234622    -0.53264034     1.28143627
O      0.88594708     0.50755075     2.21116277
C      0.22187088    -1.79936387     1.92914192
C      0.38957171    -3.16106806     1.31144350
C      1.21792012    -2.78057340     2.51222619
H      0.45458793     2.03669263     0.26037875
H     -0.10213350     1.60902265    -1.37026625
H     -1.23203510     1.59032134    -0.00783049
H     -0.51434282    -0.79652060    -0.52053177
H      1.89615869    -1.45522403    -0.40602104
H      2.34888101     0.25320567     0.05271316
H      1.56639542     0.21434522     2.82742785
H     -0.68587476    -1.65497805     2.50999458
H     -0.41541835    -3.87488951     1.44618851
H      0.89486302    -3.24480034     0.35598380
H      2.27208115    -2.58561510     2.34169915
H      0.99572648    -3.24347245     3.46718092
      19
Molecule      17675 -1770.83799664   CC1CC1(O)C1CN1
C      0.07460296     1.52815591    -0.05539197
C      0.07561186     0.01694903     0.01369711
C      1.35882653    -0.76464783    -0.18930352
C      0.71837972    -0.71665506     1.17217548
O      1.40786770     0.03961736     2.13920768
C      0.07208654    -1.96055261     1.71524889
C      0.73091027    -2.74795268     2.78328875
N     -0.49964506    -1.97936771     3.07061882
H      0.98323390     1.94502794     0.38835103
H      0.02552493     1.87121147    -1.09409086
H     -0.78790323     1.95420765     0.47097871
H     -0.82482683    -0.45182662    -0.37643931
H      1.32824911    -1.69540920    -0.74557025
H      2.27423077    -0.19381539    -0.30206036
H      0.80682438     0.70932514     2.48266100
H     -0.53260734    -2.49092112     0.98189302
H      0.61603561    -3.82753016     2.81602828
H      1.66954227    -2.36673491     3.17369361
H     -0.22238541    -1.12403582     3.54865034
      18
Molecule      17676 -1709.87105916   CC1CC1(O)C1CO1
C     -0.05012346     1.51419325     0.05394543
C      0.01876445     0.00467617     0.04021316
C      1.33006760    -0.70453617    -0.24279170
C      0.75240922    -0.74404473     1.14005998
O      1.44427718    -0.00908725     2.10851569
C      0.16302648    -2.01133384     1.67629464
C      0.78336430    -2.73999711     2.78782383
O     -0.36229923    -1.89996397     3.00847920
H      0.82696591     1.93475052     0.55178599
H     -0.09583714     1.91707030    -0.96352127
H     -0.93874137     1.86368298     0.59120958
H     -0.87029385    -0.49178549    -0.34288243
H      1.32830790    -1.61007775    -0.84061098
H      2.21283728    -0.08503171    -0.36207878
H      0.85114136     0.03976723     2.87094114
H     -0.47499059    -2.56152703     0.98421894
H      0.60033377    -3.80679012     2.90272259
H      1.71395273    -2.36699335     3.20793832
      20
Molecule      17677 -1833.35676504   CC1NC1(C)C1CN1
C      0.13602050     1.14400853    -0.54725412
C      0.29888324    -0.19520158     0.13111556
N      1.64601950    -0.56046529     0.61174834
C      0.55141861    -0.40015880     1.58930679
C      0.71253819     0.76599936     2.54702823
C     -0.05489186    -1.61221389     2.24890962
C      0.13782344    -2.99809979     1.76595520
N      0.78458907    -2.55625958     3.01656069
H      0.76012880     1.90963010    -0.08271883
H      0.42797592     1.07322695    -1.60070540
H     -0.90767424     1.47499118    -0.51075283
H     -0.27218499    -0.99741101    -0.33611086
H      1.84082224    -1.54015453     0.41977652
H      1.21669501     1.60726557     2.07006846
H     -0.26189394     1.10424203     2.91687440
H      1.31060788     0.46442274     3.41370303
H     -0.99389656    -1.39271595     2.75563683
H     -0.65688555    -3.72776177     1.89365865
H      0.75768298    -3.17467145     0.88949407
H      1.76476678    -2.35171611     2.82758118
      19
Molecule      17678 -1769.96701350   CC1NC1(C)C1CO1
C      0.05702370     1.14865009    -0.45959283
C      0.30358742    -0.20909551     0.15348781
N      1.68783018    -0.55472506     0.50832583
C      0.69090672    -0.44883445     1.58093218
C      0.90850535     0.67659436     2.57355619
C      0.18017902    -1.70858314     2.22807898
C      0.23656082    -3.04530627     1.62788375
O      1.15422046    -2.67476942     2.65634744
H      0.70935269     1.90909977    -0.02629364
H      0.25411923     1.11851583    -1.53671126
H     -0.98420299     1.45809761    -0.31765502
H     -0.30014618    -1.00412520    -0.28480915
H      1.91291058    -1.52498285     0.30528428
H      1.32997297     1.55755660     2.08818863
H     -0.03160148     0.96093459     3.05995474
H      1.60867950     0.35713591     3.35284915
H     -0.60366203    -1.53558045     2.96816535
H     -0.51119418    -3.78758661     1.90511917
H      0.67200522    -3.19164814     0.63935665
      20
Molecule      17679 -1899.25529943   CC1OC1(C)C1CC1
C      0.06379690     1.29358983    -0.33134267
C      0.21041064    -0.13604917     0.12220558
O      1.54427708    -0.63946979     0.30760745
C      0.67453878    -0.58276882     1.45133730
C      1.07985034     0.38995492     2.53803251
C      0.23257744    -1.92752312     1.96767461
C      0.31540223    -3.15514839     1.10221819
C      1.26820437    -2.98734204     2.25960693
H      0.72375112     1.97011651     0.21426161
H      0.30467100     1.37533711    -1.39671065
H     -0.97048510     1.62944883    -0.19772192
H     -0.43667408    -0.83798305    -0.40840096
H      1.44052809     1.33517498     2.13033378
H      0.23354146     0.59660427     3.20262808
H      1.87987306    -0.04562738     3.14547984
H     -0.60401515    -1.87218291     2.65985313
H     -0.47549950    -3.89256448     1.18130672
H      0.73153295    -3.02957956     0.10937638
H      2.29851220    -2.75320527     2.01462702
H      1.14012898    -3.60855220     3.13894387
      19
Molecule      17680 -1774.29808385   CC1OC1(C)C1CN1
C     -0.02850635     1.47734829    -0.14529289
C      0.03631294    -0.00897355     0.09355200
O      1.32102420    -0.64531839    -0.03016751
C      0.66969234    -0.67155874     1.25167813
C      1.35534732     0.09753907     2.36070760
C      0.19334783    -2.04039497     1.66535149
C      0.00573680    -3.12037841     0.67155128
N      1.13988123    -3.17197880     1.61557337
H      0.78439893     2.01131738     0.34932618
H      0.03423121     1.68631403    -1.21841491
H     -0.98225932     1.87657437     0.21651395
H     -0.76337225    -0.57264392    -0.39118463
H      1.75432274     1.05023109     2.01087700
H      0.65577013     0.28994298     3.18135792
H      2.18512538    -0.49146574     2.76502387
H     -0.42874185    -2.04088142     2.55887301
H     -0.75974007    -3.87427367     0.83134288
H      0.22530480    -2.88904144    -0.36603105
H      1.97332620    -2.86512620     1.11524435
      18
Molecule      17681 -1709.42552744   CC1OC1(C)C1CO1
C     -0.33146814     1.45813582     0.38732508
C     -0.15967741    -0.03153070     0.53937847
O      0.88732374    -0.66155545    -0.21844033
C      0.97359893    -0.68978041     1.21524770
C      2.13701454     0.06042509     1.82649941
C      0.76350438    -2.05519694     1.81368951
C     -0.14519045    -2.27421750     2.94781939
O     -0.49936245    -2.68471221     1.62626149
H      0.61990919     1.99187244     0.42256852
H     -0.80744331     1.68067274    -0.57339908
H     -0.98199020     1.84832670     1.17784080
H     -1.08836350    -0.60174966     0.52592569
H      2.33529025     0.98943514     1.29104045
H      1.94321543     0.29218346     2.87919095
H      3.04614492    -0.54973826     1.78073240
H      1.61558631    -2.72889050     1.70289583
H      0.04975765    -3.08009429     3.65338061
H     -0.71738532    -1.43541444     3.34224044
      21
Molecule      17682 -1950.27997689   CN1CC1(C)C1CC1
C     -0.19411387     1.42349733    -0.12275232
N      0.05100924     0.00486069     0.07934145
C      1.40394630    -0.49838554    -0.12740465
C      0.80751645    -0.47646206     1.24671578
C      1.36145542     0.50872940     2.25990097
C      0.25699027    -1.77260405     1.78715301
C      1.00331997    -2.62456578     2.78485456
C     -0.27280649    -1.93028315     3.19212343
H      0.66137001     2.07960951     0.10082467
H     -0.46815175     1.58271379    -1.17105181
H     -1.03975947     1.74011229     0.49670538
H      1.48986420    -1.42967654    -0.68327036
H      2.19184392     0.22556144    -0.33807526
H      1.88099807     1.33993928     1.78020111
H      0.56561209     0.92485431     2.88712907
H      2.08277613     0.01927980     2.92180591
H     -0.28915666    -2.31655249     1.02293794
H      0.99003187    -3.70008228     2.64607158
H      1.93497365    -2.24792880     3.19404917
H     -0.19123786    -1.09274583     3.87588968
H     -1.16706607    -2.52699347     3.33403729
      19
Molecule      17683 -1763.60971507   CN1CC1(C)C1CO1
C      0.07897105     1.44372894    -0.46174418
N      0.18300483     0.02540082    -0.16058470
C      1.50549394    -0.54682876     0.03922405
C      0.54844778    -0.44196899     1.18638980
C      0.83076431     0.52481726     2.31939287
C     -0.21151913    -1.68550364     1.56151784
C     -0.04973640    -2.39761548     2.83595329
O     -1.19537607    -1.57711178     2.59569706
H      0.88290787     2.06692631    -0.04029181
H      0.09992716     1.56793979    -1.54936481
H     -0.87997464     1.82427171    -0.09636027
H      1.69862854    -1.49998286    -0.44915516
H      2.36067787     0.12948170     0.05903712
H      1.31332700     1.43652408     1.96438259
H     -0.09648287     0.79175833     2.83348975
H      1.50160958     0.07116893     3.05589551
H     -0.54081339    -2.25675000     0.69341553
H     -0.24126361    -3.46921265     2.87715660
H      0.64042623    -2.02520185     3.59048797
      18
Molecule      17684 -1707.16837588   OC1CC1(O)C1CC1
O      0.24226780     1.17617207    -0.02119678
C      0.00512989    -0.19003798     0.20082075
C     -0.89591001    -0.61676061     1.34115531
C     -1.40407228    -0.63322206    -0.09229389
O     -2.28805681     0.39033449    -0.45363972
C     -1.69280746    -1.89829031    -0.83303137
C     -1.28933457    -3.25862112    -0.32165218
C     -2.74198700    -2.85998853    -0.33118634
H      0.64649442     1.55132113     0.76762048
H      0.82878616    -0.84457932    -0.07775905
H     -0.65913840    -1.53637158     1.86549714
H     -1.31093492     0.17141751     1.96108583
H     -1.75221505     1.19441542    -0.51290013
H     -1.65143865    -1.76406259    -1.91065099
H     -0.94597371    -3.98443431    -1.05033963
H     -0.79083230    -3.33292575     0.63832969
H     -3.20461059    -2.63255597     0.62285811
H     -3.40509996    -3.32168087    -1.05369594
      17
Molecule      17685 -1584.44634902   OC1CC1(O)C1CN1
O     -0.13713375     1.38365671    -0.05770307
C      0.00408644    -0.01090517     0.01748190
C     -0.43523092    -0.73559440     1.27271181
C     -1.30805585    -0.75277519     0.02996303
O     -2.45350432     0.04800938     0.02793028
C     -1.47986004    -2.01458139    -0.75581734
C     -2.80789630    -2.66928235    -0.83297046
N     -2.23807548    -1.98924664    -2.01338883
H      0.38126604     1.78736855     0.64579247
H      0.83648217    -0.41405083    -0.55653394
H      0.10221533    -1.63305371     1.56098658
H     -0.80005700    -0.12784019     2.09437165
H     -2.13948481     0.95913695    -0.06897658
H     -0.58682564    -2.63627144    -0.78552309
H     -2.87564086    -3.75050767    -0.91289822
H     -3.63124916    -2.18806092    -0.31469010
H     -2.67787130    -1.07325190    -2.08813260
      16
Molecule      17686 -1521.57492030   OC1CC1(O)C1CO1
O      0.10170037     1.35321554     0.01167796
C      0.10512928    -0.03528711     0.05278978
C     -0.35712114    -0.76267281     1.30096761
C     -1.23390289    -0.74152648     0.07529387
O     -2.34503096     0.11589005     0.14379947
C     -1.48534368    -1.97507806    -0.72824880
C     -2.79871816    -2.62930234    -0.74623175
O     -2.38349274    -1.78163286    -1.83225463
H     -0.82965639     1.61559173     0.05033483
H      0.92157218    -0.46321190    -0.52253637
H      0.11990130    -1.69647265     1.58089846
H     -0.68683512    -0.14484319     2.12942447
H     -2.73404952     0.09282301    -0.74400020
H     -0.60229403    -2.57039025    -0.96007047
H     -2.87140255    -3.68673176    -0.99211713
H     -3.59951357    -2.22817398    -0.12985850
      20
Molecule      17687 -1926.40826167   C1CC1C12CC(C1)C2
C     -0.18688237     1.38739289    -0.16771932
C      1.23526458     0.98643585     0.13263363
C      0.15012463    -0.06257304     0.08561855
C     -0.30545996    -0.74327747     1.33116215
C     -0.43184333    -0.13901066     2.76804020
C     -0.88494242    -1.61998088     2.89896245
C     -1.69357064    -1.41791841     1.58846301
C      0.33163151    -2.00004187     2.01134218
H     -0.73364574     1.91971249     0.60319624
H     -0.43740120     1.68708647    -1.17924546
H      1.96087827     1.01096197    -0.67275534
H      1.63863282     1.25088820     1.10421185
H      0.15331129    -0.70738140    -0.79025763
H      0.50081091     0.13341564     3.27124986
H     -1.20298042     0.62315305     2.91545988
H     -1.21889114    -2.12213974     3.80708860
H     -2.55850106    -0.74992807     1.63922832
H     -1.91589592    -2.31534854     1.00328594
H      0.26296763    -2.94161787     1.45819117
H      1.32480189    -1.86629008     2.45023047
      18
Molecule      17688 -1733.55201150   C1CC1C12CC(C1)O2
C     -0.10293937     1.42147203    -0.13193389
C      1.27959881     0.90876375     0.16235642
C      0.11866180    -0.05444458     0.11213440
C     -0.38954727    -0.67373370     1.35702042
C     -0.50358165    -0.09122716     2.79524811
C     -0.79532048    -1.60824778     2.83682125
C     -1.70443818    -1.46992927     1.59800250
O      0.35749170    -1.83418442     1.94159601
H     -0.60835570     1.98868758     0.64231654
H     -0.33938692     1.73693079    -1.14168323
H      2.00092329     0.86817475    -0.64563315
H      1.70860705     1.12814466     1.13344894
H      0.06410761    -0.70508871    -0.75582583
H      0.44032894     0.20754384     3.25341498
H     -1.32349484     0.60035686     3.00781224
H     -0.89559725    -2.26530598     3.70016970
H     -2.63595934    -0.90543882     1.69385005
H     -1.81064753    -2.37505524     0.99834447
      19
Molecule      17689 -1790.95971527   C1CC1C12CN(C1)C2
C     -0.16275582     1.41106334    -0.16210794
C      1.25326745     0.97254351     0.10829601
C      0.14477540    -0.05210325     0.05302623
C     -0.30750477    -0.74435084     1.29601300
C     -0.41194553    -0.20741081     2.74737922
N     -0.90032271    -1.65606273     2.91670776
C     -1.67794855    -1.39727307     1.61559424
C      0.26861504    -2.01053421     1.98249924
H     -0.68782403     1.93772405     0.62781677
H     -0.42093626     1.73866184    -1.16282243
H      1.96778030     0.99896677    -0.70667993
H      1.67720318     1.20528013     1.07945475
H      0.12020530    -0.67910283    -0.83508302
H      0.51435187     0.00358247     3.28987483
H     -1.18121555     0.53782539     2.97027938
H     -2.54366776    -0.74153857     1.74703377
H     -1.95032890    -2.31245341     1.08156197
H      0.14549758    -2.97271862     1.47654197
H      1.24906676    -1.93654087     2.46206222
      19
Molecule      17690 -1799.32629902   C1CN1C12CC(C1)C2
C     -0.15324471     1.30704351    -0.21925670
C      1.25617305     0.92103125     0.06331587
N      0.18622132    -0.07207207     0.12346672
C     -0.20126387    -0.54280494     1.41356128
C     -0.27999950     0.19320551     2.80810520
C     -0.73005089    -1.27229855     3.05575276
C     -1.57887379    -1.17529239     1.75616774
C      0.45912370    -1.73205630     2.16508484
H     -0.66155385     1.90952772     0.53051797
H     -0.48836385     1.46635750    -1.23997132
H      1.96730757     0.79378369    -0.74763398
H      1.68580682     1.26664332     1.00113039
H      0.66624198     0.49512271     3.26601520
H     -1.04807170     0.96346096     2.92204081
H     -1.03792665    -1.69975051     4.00817332
H     -2.43805790    -0.49868653     1.77902323
H     -1.81741880    -2.11470714     1.25081508
H      0.37001387    -2.71229838     1.68972208
H      1.46459162    -1.56485403     2.56206658
      18
Molecule      17691 -1664.68410230   C1CN1C12CN(C1)C2
C     -0.12852472     1.33346274    -0.22010099
C      1.27305748     0.90539986     0.03662435
N      0.17797900    -0.06193659     0.09100547
C     -0.20479828    -0.54304910     1.37933657
C     -0.26293061     0.12109624     2.79731930
N     -0.74765242    -1.30835494     3.06912662
C     -1.56541575    -1.15047964     1.77524285
C      0.39368230    -1.74646952     2.13469985
H     -0.61279033     1.93333685     0.54785253
H     -0.47192159     1.52216927    -1.23280438
H      1.97067688     0.77613969    -0.78539678
H      1.72383523     1.21972215     0.97583447
H      0.67690197     0.36080321     3.30194916
H     -1.02706169     0.87915559     2.98927366
H     -2.42252955    -0.47983379     1.88123458
H     -1.85231887    -2.10186565     1.32028505
H      0.25053589    -2.74159295     1.70612757
H      1.38647466    -1.63859789     2.58009131
      17
Molecule      17692 -1607.47720155   C1NC1C12CC(C1)O2
C      1.14713712     0.99516509     0.15139678
N      0.47559345     0.06785891    -0.77188520
C     -0.23649646     0.53579749     0.43139344
C     -0.52451253    -0.51061153     1.44445221
C     -1.77013810    -1.42994112     1.58626480
C     -0.89217970    -1.55822783     2.84982829
C      0.37021421    -1.66573527     1.96269235
O     -0.73197739    -0.08486741     2.85955237
H      1.97796013     0.56566548     0.70266754
H      1.28439031     2.03087290    -0.14704308
H      0.13702766     0.56898024    -1.58865537
H     -1.03447265     1.26494687     0.30380487
H     -2.71617850    -0.90625676     1.73150421
H     -1.84972335    -2.29022551     0.91721046
H     -1.11253416    -2.04271820     3.80039170
H      0.48796422    -2.54480614     1.32592255
H      1.29765917    -1.35273991     2.44389706
      18
Molecule      17693 -1737.73561713   C1OC1C12CC(C1)C2
C      0.24640957     1.49634251     0.09095365
O      1.14651260     0.42971361    -0.20850338
C     -0.21893183     0.10262425     0.08087553
C     -0.46776313    -0.66452422     1.33211750
C     -1.83243699    -0.85471915     2.06811933
C     -0.78726506    -1.64806026     2.90389222
C     -0.22636756    -2.19165692     1.56014196
C      0.17106313    -0.43389096     2.73535941
H      0.41713927     1.99724679     1.04254533
H      0.00119476     2.15252037    -0.74332252
H     -0.78447383    -0.23440069    -0.79057215
H     -2.26329604     0.03658855     2.53342494
H     -2.59352121    -1.44206628     1.54621341
H     -0.97152691    -2.21472829     3.81645068
H     -0.86887831    -2.87695604     0.99963415
H      0.81533479    -2.52266017     1.55567577
H      1.24203905    -0.63303440     2.81843306
H     -0.11019623     0.48574532     3.25699989
      16
Molecule      17694 -1543.33443865   C1OC1C12CC(C1)O2
C      0.44238933     1.47692724     0.28957560
O      1.17531145     0.34951446    -0.19594707
C     -0.20215971     0.16741703     0.13009018
C     -0.49482550    -0.69147666     1.30827267
C     -1.85154478    -0.95202006     2.01962985
C     -0.70292145    -1.55240058     2.86357321
C     -0.08093159    -2.16372870     1.58899232
O      0.08316816    -0.31701679     2.62466633
H      0.70902828     1.80601650     1.29088619
H      0.25065835     2.26199450    -0.44028577
H     -0.85572279    -0.00232114    -0.72704897
H     -2.32691866    -0.06726704     2.44470433
H     -2.55852148    -1.63737723     1.54526077
H     -0.72141105    -1.93901240     3.88163660
H     -0.62777540    -2.95858867     1.07575262
H      0.99505810    -2.33132332     1.62815003
      17
Molecule      17695 -1601.61500809   C1OC1C12CN(C1)C2
C      0.26996713     1.49792536     0.07009717
O      1.13818831     0.41507194    -0.26029476
C     -0.22897452     0.11561104     0.05133659
C     -0.46102797    -0.66025904     1.30468365
C     -1.76850063    -0.86009202     2.11057275
N     -0.75949802    -1.68097693     2.93404921
C     -0.25733271    -2.17422494     1.56535345
C      0.19059978    -0.49131156     2.69690118
H      0.47065764     1.98287348     1.02434496
H      0.02289561     2.17009888    -0.75045502
H     -0.82065712    -0.19841738    -0.81103013
H     -2.17617993    -0.00058509     2.65026728
H     -2.56312340    -1.46581386     1.66592639
H     -0.93878985    -2.87815485     1.07938754
H      0.76640949    -2.55626090     1.58553415
H      1.24746280    -0.74679341     2.80163436
H     -0.06973900     0.39299739     3.28553550
      18
Molecule      17696 -1794.53024415   CC12C3C1C1CC3C21
C      0.07109385     1.54425510     0.03466733
C     -0.02440613     0.05435278    -0.00592793
C      0.88982024    -1.00918830    -0.57765827
C      0.51076221    -1.02538802     0.91144680
C     -0.76961616    -1.88992106     0.85722493
C     -0.51441479    -3.02602228    -0.16410663
C     -0.25614175    -1.86804348    -1.15978269
C     -1.20203373    -0.92899190    -0.31641571
H      1.08717679     1.86149456     0.29535518
H     -0.17553920     1.99047672    -0.93624617
H     -0.61007974     1.97163066     0.78030028
H      1.91478666    -0.91746272    -0.91447766
H      1.24950542    -0.94591243     1.69907406
H     -1.34638357    -2.03300971     1.77025018
H      0.29122396    -3.74048385     0.03323786
H     -1.43800272    -3.56330512    -0.40504480
H     -0.32545427    -1.98951409    -2.24014842
H     -2.23041499    -0.68727920    -0.57559595
      17
Molecule      17697 -1670.79102445   CC12C3C1C1CC3N21
C      0.02191417     1.51063896     0.03988723
C      0.02496909     0.02190329     0.01553038
C      0.91998918    -1.02446433    -0.58308142
C      0.55696165    -1.04980592     0.92257241
C     -0.76023578    -1.82972341     0.83887280
C     -0.60480561    -2.96611213    -0.18667969
C     -0.28469936    -1.79643701    -1.13359944
N     -1.18593729    -0.86399662    -0.29129837
H      1.01936203     1.89130637     0.28481927
H     -0.26854258     1.91973707    -0.93406647
H     -0.68078372     1.89089146     0.78951205
H      1.94025367    -0.95202818    -0.93789965
H      1.30293432    -0.99650890     1.70536407
H     -1.39798383    -1.91000768     1.71934422
H      0.15219307    -3.73567084    -0.01716732
H     -1.57071427    -3.41884962    -0.42720316
H     -0.45066729    -1.84368276    -2.20999229
      16
Molecule      17698 -1605.92223309   CC12C3C1C1OC3C21
C      0.06239399     1.55077067     0.03145978
C     -0.02529299     0.06080252    -0.00670318
C      0.89657946    -0.99669167    -0.57561528
C      0.51933694    -1.01252682     0.91153327
C     -0.74735308    -1.90405005     0.80115365
O     -0.47102085    -2.95508217    -0.15184609
C     -0.26503285    -1.88384266    -1.10013622
C     -1.21008253    -0.91583474    -0.31765870
H      1.07592331     1.87553561     0.29085326
H     -0.18824287     1.99238739    -0.94014326
H     -0.62165838     1.97397955     0.77632468
H      1.91855385    -0.91253231    -0.92016596
H      1.25311642    -0.94047933     1.70311693
H     -1.30008417    -2.22717751     1.68159052
H     -0.32965452    -2.18651914    -2.14383314
H     -2.24084329    -0.68625105    -0.57670474
      17
Molecule      17699 -1665.10265111   CC12C3C1N1CC3C21
C      0.05647318     1.54968830    -0.03143516
C     -0.02121608     0.05866737    -0.00180159
C      0.43500534    -1.02821801    -0.96856303
C      0.91622909    -1.00491845     0.49097968
N     -0.11721764    -1.80264793     1.21935388
C     -0.42629638    -2.95232707     0.28739000
C     -0.82377587    -1.90458695    -0.76934361
C     -1.12654192    -0.94184137     0.42884680
H      1.04288930     1.87915171    -0.37564009
H     -0.69019969     1.97825309    -0.70982542
H     -0.10825027     1.97744882     0.96411576
H      1.10015389    -0.95572987    -1.81867182
H      1.95283377    -0.95321547     0.79942003
H      0.40913242    -3.62978836     0.08547180
H     -1.28003645    -3.51292664     0.68072918
H     -1.48811670    -2.08947441    -1.61293839
H     -2.10056480    -0.73959954     0.87182414
      17
Molecule      17700 -1672.68108297   CC12C3C4CC(C14)N23
C     -0.11693715     1.50656661    -0.04487507
C      0.10617624     0.03417453     0.01658256
C      0.39812578    -1.00343829    -1.00336218
C      1.24015687    -1.88495109    -0.06221919
C      0.28659215    -3.00533073     0.42149923
C     -0.56721431    -1.82793236     0.91822806
C      0.69855297    -0.93285509     1.08266846
N     -0.93906097    -0.99139824    -0.29997416
H      0.83337892     2.05193480    -0.06057181
H     -0.67558213     1.76360960    -0.95037152
H     -0.69422471     1.85670289     0.81846433
H      0.39210783    -0.95547923    -2.08567935
H      2.29513292    -2.04059980    -0.27903674
H     -0.14342278    -3.69038375    -0.31467014
H      0.71380019    -3.56559579     1.25931813
H     -1.38353584    -1.92787990     1.63203839
H      1.23116565    -0.71175090     2.00435685
      16
Molecule      17701 -1605.89713271   OC12C3C1C1CC3C21
O     -0.13489464     1.41786943     0.01739599
C      0.03589294     0.05806828    -0.02608426
C      0.09022142    -1.00976181     1.04425659
C     -1.01445639    -1.00922501    -0.05093495
C     -0.31579403    -1.85513014    -1.13830242
C      0.44333110    -2.99584327    -0.41743866
C      1.17028782    -1.84664627     0.32579073
C      0.91753998    -0.89503558    -0.90944824
H      0.62476365     1.80623314     0.46640279
H     -0.16094606    -0.95628796     2.09565455
H     -2.06309240    -0.94003135     0.20579302
H     -0.81133704    -1.99023814    -2.09878265
H     -0.12903941    -3.72135598     0.16904583
H      1.11819799    -3.52084898    -1.10121919
H      2.14011956    -1.97740849     0.80510608
H      1.65755756    -0.64090241    -1.66440437
      14
Molecule      17702 -1416.22235555   OC12C3C1C1OC3C21
O     -0.12762109     1.42374706     0.01279643
C      0.03654939     0.06501868    -0.02361828
C      0.08157704    -0.99807617     1.05174122
C     -1.01988271    -0.99584221    -0.04138402
C     -0.27840579    -1.86905318    -1.09045207
O      0.40702706    -2.92513412    -0.38255185
C      1.12118330    -1.86350917     0.29092656
C      0.92181889    -0.87991659    -0.91135173
H      0.63693165     1.81378043     0.45173118
H     -0.16186658    -0.95224766     2.10434003
H     -2.07021868    -0.93204927     0.20580769
H     -0.75633620    -2.18285356    -2.01658812
H      2.05597144    -2.17515398     0.75400344
H      1.66396092    -0.63420148    -1.66642903
      15
Molecule      17703 -1476.18088531   OC12C3C1N1CC3C21
O     -0.13019995     1.42124874     0.03193012
C      0.02613106     0.06217115     0.03574305
C     -1.01856183    -1.02041325     0.13973458
C      0.00313869    -0.98864588    -1.03306293
N      1.16260320    -1.76438428    -0.50393574
C      0.52976731    -2.92397647     0.23243884
C     -0.19477693    -1.89007670     1.11578747
C      0.98646449    -0.91555598     0.77633801
H      0.57624752     1.80877160    -0.49815225
H     -2.08676766    -0.96376750    -0.01620492
H     -0.27779377    -0.96077194    -2.07783256
H     -0.05649608    -3.60844572    -0.38777564
H      1.30766714    -3.47510791     0.76910650
H     -0.57972292    -2.08785983     2.11542054
H      1.85899493    -0.70935637     1.39368939
      20
Molecule      17704 -1921.52498298   CC1C2C3C(C)C2C13
C     -0.19226494     1.62047217    -0.09709555
C     -0.05713210     0.10627730    -0.04113443
C      1.18914843    -0.57572470    -0.64808487
C      2.08973260    -0.24775234     0.59523768
C      2.55232503    -1.71665282     0.72868446
C      2.98978350    -2.24897126     2.08494555
C      1.06780834    -1.80841076     0.31090798
C      0.65398834    -0.55542068     1.16134019
H      0.74239957     2.12149350     0.17589493
H     -0.46736655     1.95484180    -1.10383839
H     -0.97095598     1.97215741     0.58920211
H     -1.00390612    -0.37798906    -0.31535338
H      1.52479397    -0.60793182    -1.68716142
H      2.66939975     0.66303267     0.75512937
H      3.25290280    -2.03200170    -0.05606822
H      2.30349216    -1.94280636     2.88144453
H      3.03119819    -3.34409465     2.08403621
H      3.98891501    -1.88348605     2.34801931
H      0.45007534    -2.69238313     0.13662851
H      0.35555249    -0.55280473     2.21111973
      19
Molecule      17705 -1792.60755514   CC1C2C3C(C)N2C13
C     -0.21550270     1.61362782    -0.07042608
C     -0.03974024     0.10600113    -0.01173169
C      1.20578951    -0.54657570    -0.62611481
C      2.14342866    -0.18880334     0.56776203
C      2.54128954    -1.66192459     0.66005275
C      2.96354035    -2.29166695     1.97230437
N      1.05902104    -1.78961473     0.29268260
C      0.73516029    -0.53142533     1.15097187
H      0.71364807     2.14013604     0.17177781
H     -0.52939993     1.93316255    -1.06999374
H     -0.98234181     1.94683960     0.63716315
H     -0.96619879    -0.42833038    -0.25203529
H      1.49076831    -0.67383986    -1.67327394
H      2.74132656     0.71698224     0.71721067
H      3.17520772    -2.02313668    -0.16078916
H      2.35927486    -1.93624007     2.81240538
H      2.86419314    -3.38096225     1.92151248
H      4.01171287    -2.05926527     2.19017632
H      0.44412479    -0.62912224     2.19808857
      18
Molecule      17706 -1736.01373115   CC1C2C3C(O)C2C13
C     -0.16752063     1.58981441    -0.00333247
C     -0.03046532     0.07536070     0.00271514
C      1.20262685    -0.58832132    -0.65345947
C      2.13231733    -0.28836888     0.57626592
C      2.58298896    -1.76113309     0.64340576
O      3.04407316    -2.30767668     1.85286331
C      1.09268425    -1.85448121     0.26393341
C      0.70816423    -0.62356329     1.16609231
H      0.77196182     2.08416856     0.26462369
H     -0.46517981     1.95351435    -0.99318252
H     -0.93230712     1.91757978     0.70980197
H     -0.98266356    -0.40116394    -0.26473907
H      1.51366463    -0.58796774    -1.69977643
H      2.71493909     0.61683136     0.74986693
H      3.29614433    -2.08155467    -0.12276313
H      2.43688870    -2.04578340     2.55359486
H      0.46958455    -2.73041184     0.07489266
H      0.42851939    -0.65006465     2.22216074
      17
Molecule      17707 -1608.14361661   CC1C2C3C(O)C2N13
C     -0.15014469     1.56882771     0.08278854
C     -0.01155779     0.06555232    -0.04239064
C      0.90264305    -0.57599355    -1.09222916
C      2.14263788    -0.26789423    -0.20210515
C      2.61932713    -1.72708945    -0.18393197
O      3.34257440    -2.18367152     0.92015452
C      1.08741086    -1.79413252    -0.14333630
N      1.03835299    -0.59723127     0.85589342
H      0.80682838     2.08337782    -0.04492213
H     -0.84285028     1.95317639    -0.67369416
H     -0.54847608     1.83292456     1.06792875
H     -0.98801377    -0.42101253     0.08072526
H      0.84426771    -0.57925978    -2.18581330
H      2.72322011     0.65262270    -0.13491881
H      3.10794492    -2.09967445    -1.08788494
H      2.88686273    -1.84544530     1.70238684
H      0.41422044    -2.64331879    -0.00948002
      19
Molecule      17708 -1788.08572190   CC1C2C3C1C2N3C
C     -0.15723416     1.64358740    -0.13497769
C     -0.06536359     0.12740135    -0.04398808
C      1.16295763    -0.59208504    -0.64266265
C      2.06243852    -0.28734677     0.59632935
C      0.61529584    -0.51590135     1.18552064
C      1.04589724    -1.78250305     0.35472587
N      2.50152527    -1.71350775     0.68865464
C      2.87466975    -2.18015218     2.01981063
H      0.79140772     2.12329991     0.12877995
H     -0.41966834     1.96233751    -1.14992746
H     -0.92637849     2.03349467     0.54098831
H     -1.02332297    -0.33617124    -0.31146007
H      1.50766459    -0.66168924    -1.67461878
H      2.74324374     0.55017040     0.75615845
H      0.30063654    -0.47184829     2.22860441
H      0.50252450    -2.72014271     0.22122834
H      2.89864325    -3.27516389     2.02347723
H      3.88425936    -1.82605476     2.25454582
H      2.20014404    -1.85016742     2.82810044
      17
Molecule      17709 -1601.95762826   CN1C2C3C(O)C2C13
C      0.00366278     1.52753305    -0.21893228
N      0.02643552     0.07935573    -0.04616824
C     -1.08637346    -0.50096244     0.76668497
C     -0.20132495    -1.70645334     1.20476658
C     -0.57803577    -1.53073005     2.67569608
O      0.41893710    -1.97135488     3.56954398
C     -0.51167328    -0.07561054     2.17030401
C      0.68503701    -0.42162910     1.19886290
H      0.98481160     1.86124911    -0.57304878
H     -0.73211700     1.78684489    -0.98765831
H     -0.24150307     2.09540773     0.69487606
H     -2.12625719    -0.51677755     0.43643398
H     -0.02037417    -2.61262939     0.62917949
H     -1.57401673    -1.89500192     2.96597275
H      0.17320844    -1.69453038     4.45764555
H     -0.69174279     0.84664532     2.72245479
H      1.75522429    -0.34037580     1.38509510
      18
Molecule      17710 -1653.76920259   CN1C2C3C1C2N3C
C     -0.05019198     1.54347342    -0.26281650
N     -0.01515606     0.09324652    -0.10137443
C     -1.08873927    -0.48511720     0.75665267
C     -0.19014153    -1.67302582     1.18578884
C      0.72765143    -0.40315531     1.09324112
C     -0.43871453    -0.10495439     2.13375981
N     -0.55894426    -1.50965680     2.62125999
C      0.45415370    -1.93059638     3.58401276
H      0.90758292     1.88338398    -0.67052088
H     -0.83071433     1.80692191    -0.98424718
H     -0.24308343     2.10229766     0.66915228
H     -2.14558916    -0.50378754     0.48990858
H     -0.06533877    -2.63528509     0.68888290
H      1.80960945    -0.30213694     1.18922097
H     -0.60888253     0.75364391     2.78483587
H      0.20258495    -1.52745394     4.57056313
H      0.44729629    -3.02297608     3.65980465
H      1.48100675    -1.61139098     3.33553990
      16
Molecule      17711 -1550.63613883   OC1C2C3C(O)C2C13
O      0.21169203     1.41201069    -0.19060196
C      0.08597176     0.02087861    -0.06109380
C      0.03764445    -0.63326311     1.33502994
C     -1.48899839    -0.29678177     1.52015365
C     -1.80326524    -1.76427878     1.87527733
O     -3.09069154    -2.28401744     1.67469424
C     -0.73382622    -1.87606317     0.76929826
C     -1.30826375    -0.63653277    -0.01282773
H     -0.39335507     1.83081763     0.43163217
H      0.79707973    -0.41303093    -0.77071647
H      0.78926743    -0.65345008     2.12535766
H     -1.91534336     0.61394902     1.94589577
H     -1.49824177    -2.09256344     2.87362906
H     -3.38895038    -2.02549960     0.79556611
H     -0.27899813    -2.76083095     0.32176977
H     -2.08494300    -0.64488265    -0.78039424
      16
Molecule      17712 -1623.10657990   CC1C2C3C1C2C3=O
C     -0.15636019     1.59854019    -0.02847138
C     -0.02225598     0.08502416     0.00811720
C      1.19458343    -0.60058090    -0.65420762
C      2.15851561    -0.25454258     0.55125884
C      0.74183301    -0.59671524     1.16606152
C      1.07226816    -1.86485176     0.28450063
C      2.54407535    -1.72615380     0.65020199
O      3.49500319    -2.40703921     0.88832829
H      0.78837239     2.09959359     0.20557887
H     -0.47851041     1.93708756    -1.01932057
H     -0.90501539     1.94073276     0.69443542
H     -0.98092089    -0.39257651    -0.22931567
H      1.49476412    -0.63120860    -1.70222590
H      2.73677221     0.65493953     0.69317219
H      0.51603946    -0.62285260     2.23270226
H      0.42879880    -2.72797424     0.12630358
      15
Molecule      17713 -1488.91493497   CC1C2C3N1C2C3=O
C     -0.15827206     1.59350920     0.01954400
C     -0.01728518     0.08877757    -0.05608545
C      0.90873391    -0.58983366    -1.06392244
C      2.15135104    -0.22672819    -0.17487785
N      1.02936855    -0.54845897     0.87589260
C      1.05956146    -1.79624678    -0.07040633
C      2.57264492    -1.68807803    -0.15446351
O      3.54648552    -2.37011047    -0.22366150
H      0.79561798     2.10884257    -0.12525608
H     -0.85443088     1.94932173    -0.74757189
H     -0.55815373     1.88551634     0.99606846
H     -0.99378956    -0.39320337     0.07558246
H      0.87510724    -0.63964049    -2.15679086
H      2.71816259     0.70013083    -0.13845275
H      0.37167086    -2.62636186     0.07985989
      15
Molecule      17714 -1487.92786257   CN1C2C3C1C2C3=O
C      0.02798580     1.51969453    -0.19502915
N      0.02365052     0.06946105    -0.03494214
C     -1.09688357    -0.50082516     0.76725797
C     -0.23577465    -1.74848593     1.17625675
C      0.65720108    -0.45735114     1.20820631
C     -0.53228317    -0.07374797     2.19067105
C     -0.60761383    -1.52718270     2.63360376
O     -0.83892691    -2.16416867     3.61657183
H      1.01805650     1.83687360    -0.53780710
H     -0.69578584     1.79441548    -0.96899230
H     -0.21661854     2.08173389     0.72187880
H     -2.13952335    -0.50333987     0.44920858
H     -0.06199756    -2.63438395     0.57231344
H      1.72519683    -0.40755425     1.42072983
H     -0.69260150     0.85096555     2.73724762
      14
Molecule      17715 -1437.62733105   OC1C2C3C1C2C3=O
O      0.00505329     1.47184297    -0.04612207
C      0.05594578     0.07002903    -0.00286892
C      0.00797860    -0.63257141     1.37189638
C     -1.52218360    -0.27765654     1.56009514
C     -1.31787818    -0.60397353     0.02634217
C     -0.73137034    -1.88031737     0.74716969
C     -1.81077782    -1.75248484     1.81982281
O     -2.50223644    -2.44527366     2.50118856
H      0.90382161     1.81470799    -0.02758505
H      0.78028338    -0.33418662    -0.72398111
H      0.74672474    -0.67767254     2.17224906
H     -1.92985368     0.63692968     1.97998445
H     -2.10454326    -0.60958930    -0.72714196
H     -0.26682562    -2.74012114     0.26930652
      16
Molecule      17716 -1639.17772491   C1C2C3C4C=CC13C24
C     -0.07844549     1.59999058    -0.00345140
C      1.45810296     1.28828209    -0.02739407
C      1.29651679     0.14376743     1.01574999
C      1.76636305    -1.06421566     0.14934818
C      0.59818767    -2.07414684     0.26644233
C     -0.53180726    -1.34923605     0.24468038
C      0.01500604     0.06131849     0.11557389
C      1.23696011    -0.00534213    -0.86512090
H     -0.45586043     2.14344527     0.86866776
H     -0.51264272     2.00125641    -0.92477374
H      2.27734948     2.00217052    -0.10992984
H      1.28556622     0.23441819     2.10491045
H      2.78756946    -1.44890619     0.14750932
H      0.69968172    -3.14782867     0.34838862
H     -1.55948070    -1.67633238     0.30314249
H      1.15709289    -0.08721589    -1.95210112
      15
Molecule      17717 -1513.40160947   C1C2C3C4C=CC13N24
C     -0.08964691     1.58118253     0.00050036
C      1.43141758     1.25521359     0.00500243
C      1.29863363     0.15291644     1.07631290
C      1.75372465    -1.00203884     0.16095446
C      0.63525054    -2.05592037     0.23049698
C     -0.50875440    -1.35589776     0.22133258
C      0.02607310     0.05881160     0.16655487
N      1.18377661     0.00443752    -0.87007142
H     -0.47993104     2.14451092     0.85125654
H     -0.50087158     1.93427817    -0.94862057
H      2.26356424     1.93060313    -0.19213716
H      1.33512545     0.23866500     2.16868843
H      2.78597171    -1.33653684     0.04555296
H      0.77085981    -3.12826267     0.24353364
H     -1.53418809    -1.69246695     0.23026792
      14
Molecule      17718 -1390.48191713   C1C2C3N4C=NC13C24
C     -0.10515192     1.58301420    -0.01645619
C      1.45353355     1.30031011    -0.02260105
C      1.29586155     0.16195151     1.00932340
N      1.85056903    -1.02056313     0.18861146
C      0.65320065    -1.92564026     0.30024270
N     -0.48090633    -1.33374631     0.26718465
C      0.04064021     0.04951675     0.12553320
C      1.25730727    -0.01067771    -0.81531570
H     -0.49561441     2.13039978     0.84514681
H     -0.53343026     1.96073908    -0.94831017
H      2.26188467     2.02281647    -0.10803497
H      1.35410448     0.19517696     2.09790642
H      0.79482603    -2.99570997     0.39824002
H      1.26981654    -0.18233520    -1.89229639
      15
Molecule      17719 -1505.85329807   C1N2C3C4C=CC13C24
C     -0.04535731     1.57004990    -0.01017814
N      1.47297029     1.30442407    -0.03816420
C      1.25748998     0.16702950     0.98989097
C      1.77171845    -1.03048478     0.15493367
C      0.62753873    -2.07074973     0.28386701
C     -0.53202770    -1.39149389     0.26395861
C     -0.02243702     0.03670564     0.12248237
C      1.19596670     0.00799395    -0.83788229
H     -0.36704411     2.15825364     0.85483314
H     -0.42746866     2.00205293    -0.94027260
H      1.31956216     0.35252128     2.06491569
H      2.80506288    -1.37791269     0.15037881
H      0.77070069    -3.13895239     0.37189706
H     -1.54300992    -1.76531484     0.33055092
H      1.18508001     0.00488520    -1.93049834
      14
Molecule      17720 -1439.00032177   O1C2C3C4C=CC13C24
O     -0.10892556     1.48784869    -0.00249928
C      1.38063578     1.23726805    -0.03071839
C      1.30663764     0.11065831     1.02281398
C      1.74693132    -1.09845783     0.13471394
C      0.54437057    -2.07647719     0.24699236
C     -0.56833460    -1.32210811     0.22503062
C      0.05717115     0.05203014     0.10106592
C      1.24582402    -0.03476796    -0.89581969
H      2.00543076     2.12329117    -0.11767861
H      1.28530780     0.20247090     2.10879398
H      2.75478589    -1.51051611     0.13400155
H      0.61484448    -3.15202929     0.32631562
H     -1.60862606    -1.60173012     0.27918854
H      1.15571606    -0.10742645    -1.97971928
      18
Molecule      17721 -1787.99096797   C1C2C3C4CCC13C24
C     -0.08455811     1.57547660     0.00740033
C      1.45089050     1.28816065    -0.03486170
C      1.32991459     0.15013660     1.02255296
C      1.84617949    -1.02048050     0.15973949
C      0.78247907    -2.14626264     0.31083018
C     -0.57557649    -1.33786440     0.29725207
C      0.03898690     0.03969636     0.14309389
C      1.24604096    -0.02228179    -0.85255932
H     -0.46078717     2.12280465     0.87816568
H     -0.54084552     1.95822384    -0.91165066
H      2.25811393     2.01445065    -0.13775201
H      1.32902890     0.25903071     2.10968145
H      2.89376343    -1.32952481     0.14129722
H      0.83410743    -2.86675367    -0.51182201
H      0.91260311    -2.70541844     1.24299993
H     -1.22203752    -1.62531998    -0.53737892
H     -1.14322394    -1.46334280     1.22417416
H      1.14802253    -0.11306126    -1.93692966
      17
Molecule      17722 -1663.06136281   C1C2C3C4CCC13N24
C     -0.09674802     1.55140206     0.00571916
C      1.42373024     1.25032729    -0.00624866
C      1.33123601     0.16269698     1.08757769
C      1.82957299    -0.95861021     0.17706013
C      0.82028586    -2.12720725     0.26841650
C     -0.55151140    -1.35023273     0.27387899
C      0.04892356     0.03451268     0.19864999
N      1.19300191    -0.02367010    -0.85112934
H     -0.48401258     2.12303019     0.85270402
H     -0.53032282     1.88163986    -0.94202450
H      2.24366404     1.93488316    -0.22740852
H      1.37577657     0.27710790     2.17666877
H      2.88352524    -1.21544147     0.04713801
H      0.90684706    -2.79206509    -0.59521251
H      0.96459911    -2.72514999     1.17301406
H     -1.17119126    -1.59299446    -0.59254495
H     -1.13413110    -1.52012244     1.18292002
      16
Molecule      17723 -1592.97106516   C1C2C3C4COC13C24
C     -0.10969858     1.55742760     0.00789819
C      1.44831585     1.29668523    -0.01844539
C      1.33704510     0.14381585     1.02116090
C      1.81636649    -1.03150629     0.13613806
C      0.63751130    -2.05102454     0.24239843
O     -0.55571057    -1.19866251     0.21627033
C      0.08243443     0.03922781     0.11007948
C      1.28241432     0.00915312    -0.87693692
H     -0.50616718     2.07266634     0.88772194
H     -0.55795636     1.94500573    -0.91166492
H      2.23168948     2.04720518    -0.09423861
H      1.31215521     0.23040886     2.10757325
H      2.82572732    -1.44661109     0.13653670
H      0.59436574    -2.74625175    -0.60310200
H      0.64564498    -2.61985011     1.17858454
H      1.19504028    -0.05827564    -1.96147771
      16
Molecule      17724 -1595.61915512   C1C2C3C4OCC13C24
C     -0.08367650     1.57694119     0.00073286
C      1.45185288     1.28205839    -0.03291478
C      1.32834064     0.15937128     1.03977086
C      1.78546239    -1.02194037     0.17684896
O      0.78453297    -2.06122397     0.31813432
C     -0.49014692    -1.36248333     0.30207826
C      0.03998947     0.04454676     0.14419256
C      1.25147712    -0.02445744    -0.85708314
H     -0.46397953     2.12545516     0.86803261
H     -0.53653150     1.95199749    -0.92228594
H      2.26182518     2.00392088    -0.13569257
H      1.31656913     0.27024001     2.12473512
H      2.76903604    -1.49041199     0.18239592
H     -1.09693074    -1.71838600    -0.53807358
H     -1.02482327    -1.54592379     1.24078953
H      1.15195734    -0.12354261    -1.93868150
      17
Molecule      17725 -1655.78037044   C1C2C3N4CCC13C24
C     -0.08565861     1.58439263     0.00969985
C      1.45181645     1.28289245    -0.03249981
C      1.30669126     0.12823611     0.98901277
N      1.89356525    -0.97709724     0.14536355
C      0.86922089    -2.06871893     0.28646453
C     -0.55609199    -1.35180796     0.28734908
C      0.00511893     0.04216537     0.14047272
C      1.22594813    -0.03005568    -0.82175574
H     -0.45230881     2.13575829     0.88063379
H     -0.53204978     1.97941916    -0.90771585
H      2.27632140     1.98824606    -0.13092446
H      1.38826558     0.15715395     2.07764660
H      0.97243978    -2.76950694    -0.54656553
H      1.05102435    -2.61544346     1.21583894
H     -1.18305909    -1.67357583    -0.54871554
H     -1.10425765    -1.51909375     1.21856137
H      1.21081260    -0.19071899    -1.90183579
      16
Molecule      17726 -1522.66364923   C1CC23NC4C2N1C34
C     -0.01387662     1.49740643     0.01592915
C      1.54993263     1.79936711    -0.10816715
C      1.92353937     0.33816832    -0.12413225
N      2.96668251    -0.74983270    -0.10553697
C      1.61666853    -1.47802840    -0.06658944
C      1.02436636    -0.41755581     0.88068532
N     -0.16660538    -0.00816033     0.04875153
C      0.87505220    -0.44696759    -0.95375268
H     -0.43525265     1.91810998     0.93231681
H     -0.57406327     1.89545432    -0.83393108
H      1.79866478     2.34001176    -1.02487285
H      1.93849037     2.35392428     0.74935121
H      3.38625354    -0.85123849    -1.03461379
H      1.55639372    -2.56522461    -0.03416165
H      1.05385676    -0.36854442     1.96894886
H      0.71511914    -0.43621850    -2.03395448
      16
Molecule      17727 -1589.00269528   C1CC23OC4C2C1C34
C     -0.01187368     1.56572525    -0.00126531
C      1.55222636     1.81191678    -0.09710308
C      1.90435917     0.34485670    -0.07134470
O      2.99792315    -0.60727587    -0.10340463
C      1.73662839    -1.42089921    -0.00699962
C      1.04562971    -0.43487637     0.96393892
C     -0.12206580     0.00226873     0.05354869
C      0.93753415    -0.49447995    -0.95337730
H     -0.43593697     2.03169376     0.89291612
H     -0.53529332     1.97691632    -0.86929193
H      1.84221711     2.32043390    -1.01994756
H      1.94223445     2.37559287     0.75406622
H      1.87202010    -2.50080565     0.01893969
H      1.15859895    -0.37344625     2.04594211
H     -1.12427030    -0.42060708     0.12319732
H      0.92807879    -0.50055441    -2.04293706
      15
Molecule      17728 -1453.76122701   C1CC23OC4C2N1C34
C     -0.00711592     1.50032875     0.01066721
C      1.56102736     1.79015961    -0.10524457
C      1.89755931     0.32308189    -0.10795876
O      2.92884001    -0.70270413    -0.16655701
C      1.62600102    -1.44940427    -0.06292109
C      0.99660824    -0.42455005     0.89944320
N     -0.17909107    -0.01035963     0.04481455
C      0.86446247    -0.45143619    -0.95551848
H     -0.43041103     1.92609837     0.92332535
H     -0.55635691     1.90047101    -0.84468318
H      1.82435956     2.31595288    -1.02552104
H      1.95105181     2.34172084     0.75287710
H      1.69433585    -2.53513941    -0.05205402
H      1.00814220    -0.38059443     1.98805755
H      0.72149689    -0.43891346    -2.03558801
      17
Molecule      17729 -1654.79894563   C1N2C3C4CCC13C24
C     -0.05302290     1.54506629    -0.00106198
N      1.46490628     1.30717012    -0.04884638
C      1.29185109     0.17688742     0.99575966
C      1.85183783    -0.98314496     0.16537124
C      0.81649870    -2.13828892     0.33172301
C     -0.57557119    -1.38019687     0.32073030
C      0.00182969     0.01410231     0.15179445
C      1.20557603    -0.00795281    -0.82465135
H     -0.37459022     2.14001698     0.86001610
H     -0.45942481     1.95825217    -0.93000866
H      1.36041735     0.38326706     2.06583946
H      2.90924268    -1.25165625     0.14252062
H      0.88871323    -2.86230338    -0.48544112
H      0.97177034    -2.68437983     1.26705351
H     -1.21353536    -1.69928218    -0.50820415
H     -1.13005951    -1.52047531     1.25283126
H      1.17170043    -0.02104394    -1.91600215
      15
Molecule      17730 -1459.99490607   C1N2C3C4COC13C24
C     -0.08565368     1.53118589     0.00262655
N      1.44850393     1.31578827    -0.02779851
C      1.29535495     0.16652320     0.99682663
C      1.82393439    -0.99483175     0.14123484
C      0.67265176    -2.05453863     0.25952958
O     -0.55665196    -1.25154114     0.23463939
C      0.04474725     0.01044172     0.11747456
C      1.23845031     0.02215194    -0.85029488
H     -0.42926437     2.09100621     0.87665957
H     -0.48476581     1.95018002    -0.92503425
H      1.34822152     0.34906997     2.06933316
H      2.84866552    -1.36816400     0.13884525
H      0.65569846    -2.75509161    -0.58170279
H      0.71054767    -2.61593520     1.19874795
H      1.22472309     0.03575011    -1.93933818
      15
Molecule      17731 -1460.46553817   C1N2C3C4OCC13C24
C     -0.05526775     1.54427365    -0.00683610
N      1.46540858     1.30336672    -0.04682779
C      1.29126110     0.18846917     1.01397885
C      1.79291245    -0.98715375     0.18298922
O      0.82045743    -2.05245573     0.33843276
C     -0.48595739    -1.40398349     0.32576839
C      0.00483298     0.01851191     0.15306211
C      1.21162590    -0.00800795    -0.83075590
H     -0.38104459     2.13967042     0.85118969
H     -0.45836839     1.94892273    -0.93989829
H      1.34955539     0.39930470     2.08165828
H      2.79122808    -1.42028849     0.18602501
H     -1.07986916    -1.79162819    -0.50846095
H     -1.00306451    -1.60214422     1.27036968
H      1.17682350    -0.02688575    -1.91989351
      14
Molecule      17732 -1394.20681334   C1OC2C3C4OC13C24
C     -0.00143758     1.44212660    -0.07835398
O      1.42796536     1.68094513    -0.00802146
C      2.03937724     0.37256183     0.24115937
C      1.28513585    -0.62131886    -0.64645786
C      0.84302296    -1.60666538     0.45867642
O     -0.62850809    -1.29831952     0.30018214
C      0.07468047    -0.04970854     0.15907603
C      1.14131185    -0.32407703     1.26717053
H     -0.51894066     2.00372184     0.70594372
H     -0.38604795     1.72909848    -1.06224590
H      3.11618997     0.50678769     0.30124060
H      1.30447179    -0.77515723    -1.72302799
H      1.08808494    -2.65054568     0.63923749
H      0.99978614    -0.14548337     2.33071102
      18
Molecule      17733 -1775.31151164   C1CC11C2C3CC2C13
C      0.01689862     1.56240519     0.00641265
C      1.34218410     0.80534706    -0.00994329
C      0.04371839     0.07074025     0.00240926
C     -0.53857941    -0.96923354     0.95438258
C     -1.77835067    -1.21579412     0.01894476
C     -1.56282000    -2.74201693     0.01269519
C     -0.13877043    -2.15232511    -0.00129132
C     -0.55921401    -0.96438328    -0.94197641
H     -0.25924304     2.07777407     0.92136722
H     -0.27918041     2.08229322    -0.89970776
H      1.92343734     0.82406684    -0.92689165
H      1.94330555     0.81958641     0.89418664
H     -0.53804297    -0.99187554     2.04569969
H     -2.70857318    -0.64573539     0.03052725
H     -1.86266633    -3.28643488     0.91412866
H     -1.88223920    -3.28183213    -0.88477454
H      0.82479815    -2.66400037    -0.01308227
H     -0.58242180    -0.98143391    -2.03314884
      17
Molecule      17734 -1647.01594569   C1CC11C2C3CC2N13
C      0.00563778     1.55023179    -0.00777465
C      1.33458404     0.79391721    -0.02384051
C      0.04244247     0.06703096     0.08491153
C     -0.53367753    -0.96521098     1.02365278
C     -1.71755994    -1.16276746     0.02373116
C     -1.52139920    -2.67708115    -0.08729347
C     -0.11740055    -2.07347974     0.00438481
N     -0.51582304    -0.89227692    -0.93297371
H     -0.24473604     2.12586406     0.87772305
H     -0.32800180     1.98949673    -0.94232634
H      1.86548222     0.74117366    -0.96883839
H      1.97342327     0.86348343     0.85091179
H     -0.54888546    -1.01516442     2.11724157
H     -2.62463866    -0.56194321    -0.05464572
H     -1.85648919    -3.28379490     0.75762470
H     -1.79032670    -3.12924163    -1.04545411
H      0.86074932    -2.54561517    -0.09678516
      17
Molecule      17735 -1643.90600876   C1CC11C2C3CN2C13
C      0.02699993     1.57167958    -0.00743145
C      1.33491955     0.78839491    -0.02020734
C      0.02619121     0.07976967     0.00701971
C     -0.57252704    -0.94347198     0.95102042
C     -1.82412376    -1.18361595     0.04802155
C     -1.52614316    -2.67715288     0.05781805
N     -0.10665908    -2.11593894     0.03030681
C     -0.60129803    -0.96134116    -0.89794965
H     -0.23981476     2.09973164     0.90261977
H     -0.26817105     2.08209456    -0.91878940
H      1.91028417     0.77611026    -0.94021911
H      1.93862375     0.79374642     0.88153014
H     -0.50188348    -1.03218045     2.03679553
H     -2.77240802    -0.63571368     0.05748317
H     -1.75187974    -3.24543647     0.96634721
H     -1.77986439    -3.26281596    -0.83209926
H     -0.56444195    -1.07103267    -1.98348036
      16
Molecule      17736 -1580.51813975   C1CC11C2C3OC2C13
C      0.01962682     1.56763176     0.00832568
C      1.34447989     0.81245273    -0.00794710
C      0.04712554     0.07610696     0.00236122
C     -0.52888457    -0.95527526     0.96977287
C     -1.73357579    -1.25220995     0.01531699
O     -1.53274821    -2.69569531     0.00779014
C     -0.18841532    -2.13295885    -0.00366383
C     -0.54841350    -0.94792675    -0.96102325
H     -0.25868366     2.08046155     0.92383171
H     -0.27709000     2.08740256    -0.89743376
H      1.92601295     0.83161551    -0.92449198
H      1.94442436     0.82466544     0.89677388
H     -0.53085259    -0.98220451     2.05931199
H     -2.74954854    -0.85870321     0.02709031
H      0.66786248    -2.80664215    -0.01488848
H     -0.57242150    -0.96656348    -2.05047303
      16
Molecule      17737 -1519.81977632   C1NC11C2C3CN2C13
C      0.02662878     1.57379199    -0.03020854
N      1.27050751     0.75765840     0.03606396
C     -0.01661844     0.10410768     0.01536155
C     -0.56547610    -0.94460792     0.96147870
C     -1.81830016    -1.20426149     0.06542227
C     -1.48344086    -2.69047158     0.05608843
N     -0.07948448    -2.09213546     0.01549936
C     -0.61699650    -0.94564460    -0.89894875
H     -0.17182177     2.16646164     0.85863800
H     -0.22644980     2.06472152    -0.96716901
H      1.71987946     0.71113122    -0.87531491
H     -0.47725203    -1.04430856     2.04340318
H     -2.77945029    -0.68023578     0.09036825
H     -1.68233118    -3.27217214     0.96197290
H     -1.73506453    -3.27352044    -0.83592809
H     -0.59400188    -1.04616991    -1.98579555
      15
Molecule      17738 -1456.77076242   C1NC11C2C3OC2C13
C      0.02507395     1.57511145    -0.00470407
N      1.28138624     0.77211686     0.04418606
C     -0.00656229     0.10555006     0.00557740
C     -0.52756455    -0.94914835     0.97489888
C     -1.72474775    -1.28438142     0.02428312
O     -1.46931618    -2.71922999     0.00325644
C     -0.14897594    -2.10477821    -0.01398981
C     -0.56478076    -0.92907334    -0.96556344
H     -0.18105575     2.14360108     0.89831388
H     -0.22314682     2.09152493    -0.92904494
H      1.72096681     0.76239158    -0.87365216
H     -0.51806492    -0.98433951     2.06255136
H     -2.75427197    -0.93000214     0.04453677
H      0.73210913    -2.74416630    -0.03631119
H     -0.60173708    -0.94295021    -2.05462228
      16
Molecule      17739 -1590.45600721   C1OC11C2C3CC2C13
C      0.05060095     1.56763945     0.00561976
O      1.22334786     0.71823357    -0.00989518
C     -0.04941660     0.11470715     0.00306573
C     -0.55993917    -0.94672414     0.96554923
C     -1.78012970    -1.25090617     0.01931014
C     -1.48782807    -2.76451625     0.01213809
C     -0.09702435    -2.10123634    -0.00201788
C     -0.58178940    -0.94185332    -0.95291724
H     -0.10011417     2.12745730     0.92789472
H     -0.12104530     2.13213078    -0.91012540
H     -0.56032251    -0.97331274     2.05492387
H     -2.73747312    -0.72866409     0.03153965
H     -1.75934775    -3.32319282     0.91333716
H     -1.77983529    -3.31862571    -0.88546802
H      0.89105907    -2.56070647    -0.01443845
H     -0.60698573    -0.96291221    -2.04212146
      15
Molecule      17740 -1457.00231341   C1OC11C2C3CN2C13
C      0.04263532     1.56759192    -0.00973089
O      1.21516508     0.71930738    -0.02171428
C     -0.04758287     0.11464587     0.00606253
C     -0.57672794    -0.93493625     0.96166743
C     -1.81431154    -1.21686424     0.04968319
C     -1.45957483    -2.69865410     0.05805921
N     -0.06386102    -2.07940463     0.02783780
C     -0.60911952    -0.95327094    -0.90992221
H     -0.10700441     2.13520903     0.90741471
H     -0.13883992     2.11719177    -0.93208866
H     -0.50185495    -1.02603299     2.04519204
H     -2.78261908    -0.70573260     0.06143447
H     -1.66077686    -3.27483103     0.96674978
H     -1.69190153    -3.29244767    -0.83166789
H     -0.57175222    -1.06559801    -1.99339647
      14
Molecule      17741 -1394.58394653   C1OC11C2C3OC2C13
C      0.05203335     1.57554001     0.00762176
O      1.22269411     0.72460618    -0.00759257
C     -0.05166836     0.12393722     0.00331486
C     -0.54951928    -0.93165183     0.97994490
C     -1.72623981    -1.30196215     0.01529016
O     -1.43495888    -2.72953739     0.00700192
C     -0.13171682    -2.08093641    -0.00402458
C     -0.56961946    -0.92442862    -0.97063866
H     -0.10013793     2.13337326     0.93060590
H     -0.11908288     2.14018276    -0.90787337
H     -0.55203531    -0.96276942     2.06751135
H     -2.76384446    -0.97276118     0.02720180
H      0.76724923    -2.69414077    -0.01555915
H     -0.59454770    -0.94749270    -2.05812296
      17
Molecule      17742 -1670.55006081   CC12CC3C1C1C2N31
C      0.00774804     1.50023971     0.02623100
C      0.05363953    -0.00415831    -0.00218484
C      0.84998240    -0.83520856    -1.04483190
C      0.73697471    -1.95421133    -0.00071677
C      0.64766952    -0.91809221     1.15903304
C     -0.76917750    -1.45414795     1.47773557
C     -1.24425998    -0.81464546     0.22879614
N     -0.75064865    -2.23240090     0.19975190
H      1.01446510     1.93099117     0.00947051
H     -0.53704176     1.89358262    -0.84066588
H     -0.49921669     1.86316636     0.92754223
H      0.41592404    -0.99767147    -2.03596547
H      1.88208867    -0.47972852    -1.13637514
H      1.34255051    -2.85901885    -0.00773447
H      1.44694657    -0.61133311     1.82917543
H     -1.27966657    -1.79062507     2.37207110
H     -2.24678677    -0.61956366    -0.13384727
      17
Molecule      17743 -1672.14267984   CC12CC3C4C(C13)N24
C      0.01673135     1.49651417     0.00516217
C     -0.02696927     0.00085612     0.12404133
C     -1.31313775    -0.82633649     0.32416637
C     -0.33347684    -1.95755953     0.71062219
C      0.58559956    -2.13808737    -0.51436602
C      1.69328536    -1.33057550     0.04766339
C      0.73159141    -0.88179566     1.17395367
N      0.77843009    -0.71928826    -0.96609560
H      1.05097095     1.85440008    -0.02985688
H     -0.47870616     1.82023121    -0.91700087
H     -0.48479884     1.97459047     0.85271476
H     -1.88053710    -0.46647894     1.18892745
H     -1.97854781    -0.97134398    -0.53213747
H     -0.61405054    -2.82717701     1.30129821
H      0.58579315    -2.91296842    -1.27087812
H      2.76915811    -1.37500234    -0.07103492
H      0.93965407    -0.62358395     2.20926351
      18
Molecule      17744 -1794.16377862   CC12CC3C4C(C14)C23
C     -0.03451244     1.48904607     0.00897320
C     -0.02663369    -0.01639299    -0.04811357
C      0.25152179    -0.82302040    -1.34595099
C     -0.47431572    -1.97722644    -0.61575773
C      0.30361399    -2.24647426     0.69471526
C     -0.65365005    -1.45967945     1.56358775
C      0.63636188    -0.81319160     1.10822157
C     -1.28588943    -0.93326445     0.24146424
H      0.97379370     1.89554108    -0.13821173
H     -0.68050657     1.91541421    -0.76634405
H     -0.39480066     1.84504247     0.98106025
H     -0.33936920    -0.44095001    -2.18621462
H      1.29043613    -0.97013786    -1.65989418
H     -0.93074427    -2.81656127    -1.13879360
H      0.92604982    -3.09161404     0.95815369
H     -1.04280056    -1.65545964     2.55376522
H      1.51406384    -0.55497689     1.68759385
H     -2.31561946    -0.63813849     0.05236030
      17
Molecule      17745 -1670.29968453   CC12CC3C4C(C14)N23
C     -0.06338712     1.47136188     0.02365919
C      0.01598940    -0.02756189    -0.04010899
C      0.23441995    -0.81932554    -1.34762351
C     -0.50414476    -1.92475162    -0.57897416
C      0.28473451    -2.24864099     0.69795873
C     -0.63874844    -1.39599348     1.51464495
C      0.68173777    -0.81725607     1.10503640
N     -1.26861823    -0.85966035     0.23750574
H      0.92055285     1.91965653    -0.15801237
H     -0.76086739     1.85578518    -0.72658616
H     -0.40743407     1.79994458     1.01007446
H     -0.37789861    -0.41695405    -2.16007263
H      1.25580033    -1.00396311    -1.68989864
H     -1.08112403    -2.70792129    -1.07073012
H      0.85953452    -3.12267475     0.97503242
H     -1.13696046    -1.52946079     2.46637948
H      1.56105000    -0.59159294     1.69498500
      17
Molecule      17746 -1672.35164050   CC12CC3C4C1N4C23
C     -0.02669508     1.49156893     0.00871250
C     -0.01925673    -0.01289997    -0.05895878
C      0.23248894    -0.81834761    -1.36535886
C     -0.47385034    -1.97989668    -0.62412115
C      0.32122923    -2.22398778     0.67465142
C      0.64942172    -0.82937314     1.07412789
N     -0.61611958    -1.46837834     1.57641472
C     -1.23502155    -0.95078416     0.27163205
H      0.97712872     1.89829594    -0.16375647
H     -0.69238584     1.92027133    -0.74791479
H     -0.36226053     1.84156398     0.99110961
H     -0.37600310    -0.43589919    -2.19248330
H      1.26513726    -0.96255878    -1.69885631
H     -0.93797547    -2.82192723    -1.13261636
H      0.84749880    -3.10957464     1.00969171
H      1.45051399    -0.54051063     1.74487624
H     -2.29026165    -0.68903078     0.21955641
      17
Molecule      17747 -1664.64456920   CC12CN3C4C(C14)C23
C     -0.02331857     1.50320294     0.02419545
C     -0.00761510    -0.00104859    -0.04357423
C      0.26612131    -0.83350278    -1.31546712
N     -0.46578783    -1.97888009    -0.65947302
C      0.30276420    -2.22859981     0.60032946
C     -0.65286922    -1.50771586     1.50372978
C      0.64670438    -0.82570618     1.10009856
C     -1.24150409    -0.95077862     0.18988959
H      0.98664253     1.91434147    -0.09157925
H     -0.64920894     1.93089972    -0.76670004
H     -0.41217394     1.85185369     0.98749867
H     -0.30701016    -0.48881888    -2.18286990
H      1.29976434    -1.04464056    -1.60803532
H      0.90547643    -3.11275910     0.76199504
H     -1.07219982    -1.76758995     2.46559402
H      1.51527198    -0.59050672     1.70094895
H     -2.27790691    -0.73569109    -0.06600647
      16
Molecule      17748 -1608.42411334   CC12OC3C4C(C14)C23
C     -0.01087167     1.45681805    -0.07606316
C     -0.05815452    -0.03869607    -0.01341808
O      0.27342469    -0.72524103    -1.24981276
C     -0.40176784    -1.86293388    -0.67739118
C      0.34562534    -2.25173905     0.63112363
C     -0.66086706    -1.55842062     1.52226636
C      0.61523296    -0.84093680     1.14463579
C     -1.30103125    -0.96760226     0.23038081
H      1.01273133     1.79867492    -0.26514112
H     -0.65259009     1.83378015    -0.87730284
H     -0.34404209     1.88702660     0.87354122
H     -0.71897388    -2.61303561    -1.39963631
H      0.99202796    -3.09307044     0.83909945
H     -1.06384091    -1.83188999     2.48590299
H      1.47180765    -0.58172800     1.75240578
H     -2.33492620    -0.69656879     0.03076741
      15
Molecule      17749 -1485.16493838   CC12OC3C4C1N4C23
C     -0.00738670     1.45991317    -0.07600042
C     -0.04946542    -0.03502055    -0.02544197
O      0.25056631    -0.71732109    -1.27364736
C     -0.40101771    -1.86371328    -0.68996141
C      0.36537661    -2.22993697     0.60854599
C      0.63379711    -0.85696422     1.10692247
N     -0.61808694    -1.56948343     1.53482508
C     -1.24969624    -0.98684006     0.26309251
H      1.01016371     1.80472085    -0.28920307
H     -0.67021567     1.84049017    -0.85768488
H     -0.31750061     1.88066352     0.88524835
H     -0.73089911    -2.61688554    -1.40142156
H      0.91537667    -3.12027716     0.88436898
H      1.41273557    -0.57984836     1.80630136
H     -2.31192645    -0.75978835     0.20496420
      15
Molecule      17750 -1482.83436821   OC12CC3C1C1C2N31
O     -0.09964542     1.36684726     0.05331678
C     -0.00315240    -0.01436177     0.06248251
C      0.51129298    -0.85780063     1.26164087
C     -0.33104791    -1.96051642     0.60335198
C     -1.29672136    -0.91319050    -0.02992004
C     -0.86305201    -1.41309981    -1.43059168
C      0.45530357    -0.77673453    -1.20870230
N      0.24129804    -2.20099278    -0.79628464
H      0.77966771     1.73658615    -0.08647622
H      1.58589181    -1.02093926     1.38532988
H      0.05888731    -0.51783752     2.19828108
H     -0.62534584    -2.87842743     1.10714152
H     -2.27041618    -0.60701626     0.34135459
H     -1.38226599    -1.73196970    -2.32582595
H      1.26761517    -0.55525835    -1.89164305
      16
Molecule      17751 -1607.90328048   OC12CC3C4C(C14)C23
O     -0.07142691     1.35448046     0.01861390
C      0.07201333    -0.02382816    -0.00915267
C      1.07828182    -0.81572793     0.86668208
C      0.80692721    -1.95584896    -0.14474256
C     -0.71584695    -2.23866811    -0.12085114
C     -1.00394205    -1.44317551    -1.37543584
C     -1.25497852    -0.81238242    -0.02387491
C      0.45613627    -0.90971035    -1.27097659
H      0.80273414     1.75144533    -0.05572347
H      2.09675912    -0.42200398     0.76038482
H      0.84609278    -0.97494319     1.92424210
H      1.49849127    -2.78338901    -0.28990926
H     -1.24353588    -3.09314023     0.28258467
H     -1.67202694    -1.63690539    -2.20338864
H     -2.18753142    -0.55227568     0.45872218
H      1.12997128    -0.60398556    -2.06785802
      15
Molecule      17752 -1485.32809084   OC12CC3C4C1N4C23
O     -0.07742282     1.35259504     0.03405326
C      0.07924683    -0.02102635     0.00467826
C      1.10655524    -0.81065385     0.85872302
C      0.81326036    -1.95916373    -0.14047413
C     -0.70724913    -2.21885035    -0.09303772
C     -1.23168270    -0.83067360     0.00741412
N     -1.03610705    -1.45393487    -1.34539014
C      0.40257111    -0.92886986    -1.24295806
H      0.79038570     1.76275744    -0.04243016
H      2.12268501    -0.41858319     0.72829016
H      0.89613999    -0.96612773     1.92088435
H      1.49663868    -2.78868875    -0.30116533
H     -1.24800707    -3.11361958     0.19081523
H     -2.20522148    -0.53646717     0.37893425
H      0.96736788    -0.66010590    -2.13324092
      15
Molecule      17753 -1478.03894085   OC12CN3C4C(C14)C23
O     -0.09251197     1.36758989     0.01921082
C      0.06179818    -0.00676917     0.00515527
C      1.04651357    -0.82602617     0.86900089
N      0.84120322    -1.95187543    -0.11228904
C     -0.63616579    -2.21625691    -0.07198922
C     -0.94857182    -1.49010273    -1.34668609
C     -1.25145060    -0.82379194    -0.01201866
C      0.48312391    -0.92787271    -1.20934969
H      0.77835759     1.77359592    -0.04944382
H      2.08096238    -0.47025989     0.79915747
H      0.79375483    -1.05279890     1.90906700
H     -1.06273240    -3.11211403     0.36008326
H     -1.57802425    -1.74994911    -2.18558709
H     -2.19981559    -0.57925672     0.44546716
H      1.21908813    -0.70670444    -1.98058917
      15
Molecule      17754 -1463.55790484   CC12C3C4C(N14)C23O
C     -0.04583764     1.47372855     0.01204291
C     -0.05264698    -0.01245655    -0.01809847
C     -0.12181354    -1.03927177    -1.14495692
C      0.80288999    -1.93711556    -0.29389403
C     -0.17189857    -1.96840595     0.82914480
N      0.89619506    -0.90401319     0.79630359
C     -1.13790092    -1.04607764     0.01779020
O     -2.48888455    -0.85096279     0.02097279
H      0.91089302     1.87181981    -0.34262371
H     -0.84217969     1.86837999    -0.62696121
H     -0.21288156     1.84173923     1.03031020
H     -0.28692595    -0.91091156    -2.20565603
H      1.62895729    -2.59437513    -0.54143469
H     -0.28893285    -2.63822351     1.67387230
H     -2.90960356    -1.56422284    -0.47370267
      17
Molecule      17755 -1652.44076505   CC12C3C4C1C2(C)N34
C     -0.01481005     1.51509931     0.07917519
C      0.00499524     0.02558776    -0.00437476
C      0.84210644    -0.97919628    -0.84352862
C      0.76898640    -1.99005570     0.24168295
C     -0.06559825    -1.03019901     1.11941405
C     -1.09730631    -1.01051633     0.01155964
C     -2.58351757    -0.93923599    -0.00492400
N     -0.27625955    -1.98893063    -0.84190055
H      0.95310733     1.91343851     0.40571190
H     -0.25386545     1.97028197    -0.88944039
H     -0.76888212     1.85311134     0.79855203
H      1.51551254    -0.86736312    -1.68614494
H      1.37559907    -2.86191660     0.45723309
H     -0.16356775    -0.88042779     2.18604038
H     -2.93883894    -0.15963192     0.67731841
H     -2.95431774    -0.70854372    -1.00999667
H     -3.02534116    -1.89163301     0.30864255
      18
Molecule      17756 -1773.46161373   CC12C3C4C3C1(C)C24
C     -0.02757169     1.49080189     0.06302001
C      0.01794676    -0.00033129    -0.00251541
C      0.27935366    -0.98107142    -1.19181313
C     -0.62301595    -2.01834995    -0.54191208
C      0.86462334    -2.00094559    -0.22692814
C      0.60609292    -1.02522185     0.96711568
C      1.31144726    -0.84252808     2.27055066
C     -0.88824722    -1.04796749     0.64465177
H      0.92572097     1.93837730    -0.24381105
H     -0.81123548     1.89818971    -0.58726669
H     -0.23878968     1.82951369     1.08349685
H      0.50230159    -0.81574091    -2.23812606
H     -1.22138763    -2.79485820    -0.99971836
H      1.61762479    -2.75927093    -0.39938750
H      2.36311139    -0.56620446     2.12603697
H      0.83918669    -0.04949802     2.86113060
H      1.28772842    -1.75903889     2.87255708
H     -1.73446657    -0.90788516     1.30601175
      17
Molecule      17757 -1654.22226443   CC12C3C4C3C1(C)N24
C     -0.06443153     1.49477280     0.04626476
C      0.11313938     0.01664170    -0.01482346
C      0.29145031    -0.97377187    -1.19943940
C     -0.59965629    -1.92980233    -0.45471970
C      0.88524632    -2.00056817    -0.22509457
C      0.69110240    -0.98280714     0.93356729
C      1.30160250    -0.86748373     2.28786674
N     -0.80593301    -0.95412328     0.69917439
H      0.83452139     2.01775952    -0.29948954
H     -0.90665559     1.81506811    -0.57759637
H     -0.27078105     1.80838268     1.07426957
H      0.48174740    -0.84813782    -2.25615686
H     -1.32629817    -2.66227031    -0.78377671
H      1.60254903    -2.78623608    -0.41706290
H      2.37196416    -0.64088017     2.22341709
H      0.81443305    -0.06835718     2.85513030
H      1.18357100    -1.79947451     2.85230870
      16
Molecule      17758 -1585.38824073   CC12C3C4C3C1(O)C24
C      0.00300281     1.48061979     0.08327493
C      0.03609788    -0.00872591    -0.00208404
C      0.27847467    -0.99360766    -1.19161311
C     -0.62437556    -2.02485259    -0.53347732
C      0.86880502    -2.02384864    -0.23743160
C      0.61218220    -1.03013491     0.95316676
O      1.29460778    -0.77111062     2.11180515
C     -0.88651765    -1.05627209     0.65425673
H      0.95046857     1.92123317    -0.24900455
H     -0.79902128     1.90387712    -0.53262814
H     -0.16294071     1.79846671     1.11792371
H      0.50020111    -0.82484509    -2.23809969
H     -1.22970591    -2.80315652    -0.98004338
H      1.61255713    -2.78699847    -0.42667347
H      1.09224093    -1.46577993     2.74967446
H     -1.73657976    -0.89314951     1.30424814
      17
Molecule      17759 -1650.43461727   CC12C3C4N3C1C24C
C     -0.07407384     1.50113668     0.04620740
C      0.00274403     0.01228534    -0.01407576
C      0.90029226    -0.97276345    -0.81453517
C     -0.17936491    -1.99278568    -0.82391045
N      0.84125893    -2.00181283     0.28326222
C     -0.06512715    -1.04956921     1.06125057
C     -1.11922690    -1.04772713    -0.02380183
C     -2.60181707    -0.88702216     0.02429879
H      0.87465558     1.93870136     0.37898179
H     -0.31740630     1.93362042    -0.93156092
H     -0.84881583     1.82168709     0.75131624
H      1.77684338    -0.84314522    -1.43985484
H     -0.35274525    -2.85510493    -1.45834891
H     -0.12415974    -0.99700571     2.14249516
H     -2.88436838    -0.10146385     0.73367814
H     -3.01083464    -0.61106858    -0.95490394
H     -3.09550017    -1.81222232     0.34456564
      15
Molecule      17760 -1461.69922179   CC12C3C4N3C1C24O
C     -0.10554796     1.48926030     0.02799776
C      0.00016406     0.00278201    -0.02372691
C      0.90243572    -0.98774072    -0.81145434
C     -0.17515891    -2.01318111    -0.83791014
N      0.82509120    -2.01384965     0.28765661
C     -0.07382913    -1.05844962     1.06813615
C     -1.10824786    -1.04839846    -0.03626411
O     -2.45089995    -0.79857896    -0.04599562
H      0.81951335     1.94873257     0.39433899
H     -0.32288975     1.90867605    -0.96105898
H     -0.91869798     1.78804363     0.69748868
H      1.78709841    -0.85824054    -1.42602096
H     -0.33427402    -2.87871723    -1.47163609
H     -0.12399801    -0.99384472     2.14861236
H     -2.90008982    -1.49308238     0.45064669
      14
Molecule      17761 -1395.41539658   OC12C3C4C3C1(O)C24
O     -0.13470691     1.35316666     0.05544695
C     -0.01186440    -0.00599239     0.04132007
C      0.92736776    -0.99684731     0.81874723
C      0.81022863    -1.99221832    -0.32648999
C     -0.18745395    -2.03748385     0.82182649
C     -1.11367937    -1.03443661     0.04442804
O     -2.46111484    -0.81831909     0.06203194
C     -0.10261273    -1.01671883    -1.12068524
H      0.58638864     1.73313607    -0.46024547
H      1.71904132    -0.85113249     1.54290018
H      1.51353102    -2.74663267    -0.65641946
H     -0.38511256    -2.81527202     1.54870619
H     -2.89134859    -1.51299208    -0.45043362
H     -0.27017477    -0.84038276    -2.17499811
      13
Molecule      17762 -1271.18671949   OC12C3C4N3C1C24O
O     -0.16329626     1.35699855    -0.04064170
C     -0.00474976     0.00468962    -0.03270849
C      0.91540970    -0.98485152    -0.81826315
C     -0.16708036    -2.00796608    -0.82832311
N      0.82966440    -1.98938480     0.29984528
C     -0.07524914    -1.03963608     1.07742430
C     -1.11090534    -1.04076846    -0.04301888
O     -2.45199298    -0.80610804    -0.06198522
H      0.54958952     1.75731745     0.47124282
H      1.80171182    -0.87073261    -1.43349596
H     -0.32487757    -2.88067707    -1.45325634
H     -0.14041467    -0.98133664     2.15707778
H     -2.89685675    -1.49999865     0.43911299
      18
Molecule      17763 -1780.95282177   C#CCC1C2CC1C2
C      0.04136251    -1.19533702     0.01468041
C     -0.01476083    -0.00067058     0.13645196
C     -0.04651668     1.45161362     0.27803318
C      1.34200265     2.07707625     0.09597400
C      2.00282901     2.22149797    -1.31198425
C      1.03481588     3.40666625    -1.60342243
C      1.52045950     3.61194122    -0.13707064
C      2.94835584     3.27093066    -0.65626627
H      0.07835452    -2.25094779    -0.09092436
H     -0.77193573     1.86685014    -0.42908427
H     -0.41961914     1.70940754     1.27846249
H      2.01738591     1.66290512     0.85253118
H      2.28270632     1.41349445    -1.98845640
H      1.38487004     4.14351258    -2.33133489
H     -0.01933234     3.17937050    -1.76927543
H      1.24317091     4.41756209     0.54511311
H      3.66436424     2.89724488     0.08091500
H      3.40599432     4.00008517    -1.32956201
      16
Molecule      17764 -1585.75909883   C#CCC1C2CC1O2
C      0.03804780    -1.20510377     0.01663972
C     -0.02640141    -0.01303361     0.15550141
C     -0.06793382     1.43727185     0.31269219
C      1.31188671     2.07360671     0.11644136
C      1.97542560     2.25763518    -1.27704689
C      1.00013558     3.40884946    -1.62123900
C      1.51436855     3.58937221    -0.17203009
O      2.87494064     3.26085954    -0.65587221
H      0.08303396    -2.25933178    -0.10132607
H     -0.80473757     1.85672705    -0.38072594
H     -0.42722453     1.68411335     1.32054814
H      2.02680741     1.70055114     0.85288798
H      2.42839818     1.51090761    -1.92875934
H      1.39184367     4.13600275    -2.33284098
H     -0.05411191     3.18316393    -1.79295006
H      1.41360209     4.44215691     0.50043615
      17
Molecule      17765 -1645.64483750   C#CCN1C2CC1C2
C     -1.43213237     2.53585641    -2.25457123
C     -0.84744612     2.09459552    -1.30210503
C     -0.14548850     1.57890031    -0.13027158
N      1.20099407     2.16188671    -0.03601996
C      1.90572870     2.12157887     1.31414324
C      2.80611300     3.25034819     0.74949668
C      1.33461721     3.60989362     0.41634219
C      0.96518115     3.22631153     1.87830173
H     -1.94724491     2.91562378    -3.10174178
H     -0.78759775     1.72762402     0.75312241
H     -0.01324207     0.49387701    -0.23219941
H      2.20910583     1.17855097     1.77265343
H      3.31657666     3.88399445     1.47614908
H      3.42692094     2.97446509    -0.10271785
H      0.95731770     4.43068839    -0.19387556
H     -0.07000982     2.95786291     2.08816928
H      1.36407729     3.85947277     2.67542551
      17
Molecule      17766 -1699.54413583   N#CCC1C2CC1C2
N      0.03739841    -1.15490583    -0.02554077
C     -0.00829082    -0.00801165     0.10942082
C     -0.03799335     1.44495727     0.27477968
C      1.35307731     2.06525124     0.09136777
C      2.00137986     2.22605905    -1.32068983
C      1.02751261     3.41094570    -1.59163836
C      1.52138799     3.60245573    -0.12651644
C      2.94723478     3.27117219    -0.65823498
H     -0.77147215     1.85480525    -0.42539732
H     -0.40931147     1.66815688     1.28239327
H      2.03098435     1.64407374     0.84085797
H      2.27951696     1.42483262    -2.00572735
H      1.37044876     4.15701658    -2.31277212
H     -0.02722648     3.18389764    -1.75648484
H      1.24497995     4.39680093     0.56883594
H      3.66991692     2.89228502     0.06933843
H      3.39683625     4.00907121    -1.32662562
      15
Molecule      17767 -1503.56853609   N#CCC1C2CC1O2
N      0.03101326    -1.16639496    -0.02671711
C     -0.01968876    -0.02227642     0.12690377
C     -0.05763759     1.42848943     0.30986791
C      1.32420950     2.06093969     0.11113172
C      1.97575913     2.26385049    -1.28606641
C      0.99314057     3.41544252    -1.60911032
C      1.51528483     3.58088450    -0.16089731
O      2.87283213     3.26153871    -0.65509327
H     -0.80328006     1.84256092    -0.37480951
H     -0.41303324     1.63952488     1.32541689
H      2.04216202     1.68100694     0.84046367
H      2.42752068     1.52528226    -1.94736092
H      1.37844662     4.15267430    -2.31325787
H     -0.06154158     3.19023656    -1.78045120
H      1.41449589     4.42191692     0.52565225
      16
Molecule      17768 -1564.09182438   N#CCC1C2CN1C2
N     -0.45438994    -0.69436256    -0.58299684
C     -0.21230824     0.12486110     0.19509083
C      0.11630327     1.16918996     1.16325474
C      1.46364156     1.81948751     0.83506280
C      1.65012432     2.95593822    -0.20085722
C      0.98344505     3.86858898     0.84955391
N      1.90768289     2.99743673     1.72880546
C      2.93640249     3.24464583     0.60460692
H     -0.70812928     1.88623370     1.19037129
H      0.17862460     0.72085442     2.16186064
H      2.22681963     1.03525751     0.80582668
H      1.50689694     2.92508872    -1.28543456
H      1.26393403     4.92456621     0.85391005
H     -0.08118589     3.76274158     1.06217157
H      3.74212318     2.50628826     0.57975654
H      3.32580930     4.26508103     0.59785021
      16
Molecule      17769 -1563.65507778   N#CCN1C2CC1C2
N     -1.05011900     2.20568609    -2.56062461
C     -0.60400305     1.89233102    -1.54229172
C     -0.05630661     1.51243334    -0.23602148
N      1.27293521     2.10301472    -0.06196145
C      1.85291641     2.14179952     1.34680750
C      2.80607233     3.23505546     0.79869238
C      1.37269886     3.57764215     0.31590371
C      0.87196169     3.27764648     1.75793572
H     -0.81147539     1.76633347     0.52425693
H      0.05847305     0.42214943    -0.21423119
H      2.10774060     1.22548711     1.88182886
H      3.25216649     3.90927035     1.53036514
H      3.49912266     2.90986759     0.02340087
H      1.05778161     4.36126064    -0.37348522
H     -0.17978552     3.02482551     1.89361411
H      1.20320616     3.95600467     2.54797410
      17
Molecule      17770 -1635.47102648   N=COC1C2CC1C2
N     -0.06896022     1.29187112     0.10448921
C     -0.04855429     0.03004048     0.12712928
O     -1.14409894    -0.67008322    -0.22284466
C     -1.07893153    -2.07752650    -0.07661572
C     -1.72670307    -2.73313782     1.17763370
C     -3.10936896    -2.31204161     0.59024480
C     -2.29302641    -2.85687726    -0.62411488
C     -1.83250940    -4.01757539     0.30667700
H      0.84199389     1.65639761     0.37551582
H      0.80633558    -0.60350219     0.40302492
H     -0.08687879    -2.44426520    -0.36539485
H     -1.38828600    -2.65905501     2.21161580
H     -3.96440886    -2.91649782     0.90229810
H     -3.34034605    -1.24768784     0.58754727
H     -2.60767954    -2.92438263    -1.66540050
H     -0.89982357    -4.52746358     0.04732755
H     -2.60877944    -4.72665108     0.59904424
      15
Molecule      17771 -1439.46279624   N=COC1C2CC1O2
N     -0.02211641     1.33679655     0.07459133
C      0.00749134     0.07707748     0.05470886
O     -1.13582707    -0.61970585    -0.12639751
C     -1.06561230    -2.02106959    -0.02669583
C     -1.78125156    -2.75532008     1.14490062
C     -3.15155687    -2.33480466     0.56228014
C     -2.25119726    -2.83291386    -0.59446098
O     -1.79518586    -3.94700435     0.26874970
H      0.91881175     1.70478827     0.19818377
H      0.89433032    -0.56240598     0.16137342
H     -0.07768764    -2.41724304    -0.27619174
H     -1.46795502    -2.89180672     2.17972885
H     -3.97776013    -2.99931606     0.81579775
H     -3.41450220    -1.27690367     0.58440382
H     -2.49830345    -3.06179535    -1.63055437
      18
Molecule      17772 -1755.80475229   O=CCC1C2CC1C2
O     -0.47747663     0.73495448     0.79027103
C      0.11428142     1.00552123    -0.22250823
C      1.44501850     1.72372076    -0.28640508
C      1.38015591     2.92987916    -1.22486062
C      0.75214160     4.29338146    -0.78030285
C      2.03496474     4.56062540     0.06213283
C      2.53616705     3.97873755    -1.29319180
C      1.51238898     4.92920564    -1.98048011
H     -0.30649392     0.73145680    -1.21949770
H      1.74808707     1.97179343     0.73225679
H      2.17773228     1.00978074    -0.69261746
H      1.03903678     2.59968518    -2.21433071
H     -0.28193814     4.47625853    -0.48443471
H      2.27341472     5.61077902     0.24972225
H      2.18847788     3.96561109     0.96313750
H      3.56916705     3.79397896    -1.59338807
H      1.17547374     4.65018822    -2.98290900
H      1.72217289     5.99925683    -1.90952144
      16
Molecule      17773 -1560.61040184   O=CCC1C2CC1O2
O     -0.50916766     0.69751869     0.71657547
C      0.10898913     0.96086253    -0.28160405
C      1.43896201     1.68614722    -0.30898111
C      1.37326407     2.92195371    -1.20505019
C      0.79655658     4.29274266    -0.73863563
C      2.04925854     4.55062952     0.13270247
C      2.48913047     4.00604240    -1.24745562
O      1.50830679     4.91818348    -1.87847477
H     -0.28074533     0.68046630    -1.28840823
H      1.73068556     1.90719877     0.71936856
H      2.18011872     0.99273003    -0.73318006
H      1.02977310     2.67124496    -2.21297025
H     -0.23926770     4.58823521    -0.57055278
H      2.27606645     5.60443290     0.29495754
H      2.21411573     3.94390316     1.02458497
H      3.48417701     3.95231179    -1.69077415
      17
Molecule      17774 -1620.83687815   O=CCC1C2CN1C2
O     -0.43560547     0.22383903     0.31586439
C      0.45046671     0.61740877    -0.39840216
C      1.40609236     1.74064082    -0.03870871
C      1.42055139     2.81695019    -1.11930957
C      2.57019357     3.83946381    -1.31504973
C      3.36495673     2.66317270    -1.91692365
N      1.96428045     2.44273165    -2.52532615
C      1.99394910     3.96822623    -2.74230889
H      0.62905945     0.16981946    -1.40010337
H      1.08849443     2.17075870     0.91624521
H      2.39684821     1.29438098     0.10748877
H      0.41480180     3.24544151    -1.20130597
H      2.90951900     4.62773003    -0.63387755
H      4.12380916     2.89549601    -2.66831030
H      3.70979343     1.85827763    -1.26725804
H      1.00193135     4.41165590    -2.86405068
H      2.67132457     4.27581457    -3.54260625
      17
Molecule      17775 -1622.27638487   O=CCN1C2CC1C2
O      1.62976130     2.63249552     2.54495839
C      1.27446522     2.94530205     1.43882424
C      1.48462451     2.09258476     0.19624594
N      1.56028025     2.95359825    -0.97676547
C      1.75863290     2.32257689    -2.34490571
C      2.22433018     3.72663660    -2.81014388
C      2.92998376     3.41668578    -1.46530183
C      3.24315815     1.99425580    -2.01472619
H      0.74020633     3.89975044     1.23406691
H      2.32510261     1.41065320     0.38709941
H      0.58227591     1.47022845     0.09448682
H      0.99662149     1.67903101    -2.78857439
H      2.85450681     3.76706276    -3.69939424
H      1.46694908     4.50962722    -2.77550088
H      3.56112355     4.07362705    -0.86465229
H      3.43532713     1.20229059    -1.29129539
H      3.93940586     1.92907011    -2.85499694
      17
Molecule      17776 -1653.63177802   O=CNC1C2CC1C2
O     -0.12167263    -0.07660041     0.34242850
C     -0.06564518     1.10806926     0.09140063
N      1.07153502     1.81316007    -0.16742516
C      2.38157676     1.21598963    -0.17347815
C      3.39819323     1.54390460    -1.31308067
C      3.61029616     2.94146537    -0.65403531
C      3.58121787     1.92695167     0.53021285
C      4.49443208     1.01788957    -0.34208545
H     -0.96335544     1.75712766     0.04592585
H      0.97110017     2.79624138    -0.36114231
H      2.24830175     0.15986562     0.05917272
H      3.29083603     1.31972489    -2.37502493
H      4.57039930     3.42593381    -0.85003124
H      2.80272917     3.67544798    -0.72640717
H      3.68491318     2.14448793     1.59390463
H      4.48648651    -0.05209444    -0.11894419
H      5.50650873     1.38725474    -0.51932949
      15
Molecule      17777 -1457.50620352   O=CNC1C2CC1O2
O     -0.13201538    -0.08898166     0.32777148
C     -0.09369097     1.09742899     0.09252607
N      1.03904751     1.82084048    -0.15760959
C      2.34879662     1.23662867    -0.16945912
C      3.40590275     1.58083575    -1.26342409
C      3.61621348     2.98389340    -0.64014439
C      3.57715395     1.93031970     0.49557211
O      4.43200186     1.05843835    -0.33696614
H     -0.99796175     1.73691981     0.05464192
H      0.92860533     2.80552098    -0.33947963
H      2.26360253     0.17488166     0.04956437
H      3.45721515     1.26584407    -2.30565822
H      4.59826305     3.42104150    -0.82256985
H      2.81751686     3.72877883    -0.71049114
H      3.83266960     2.03201547     1.55032022
      16
Molecule      17778 -1585.66559992   O=COC1C2CC1C2
O     -0.11625109    -0.00655106    -0.01626094
C     -0.06370920     1.18640856    -0.02271183
O      1.07716437     1.86660019     0.18997460
C      1.03945173     3.28736233     0.16230425
C      1.82623126     4.03032672     1.26996676
C      3.13464725     3.54930963     0.56627102
C      2.18803436     4.00384177    -0.58949972
C      1.83817506     5.24011888     0.28995588
H     -0.93321183     1.84867756    -0.20119185
H      0.02064418     3.63513912    -0.04085387
H      1.60477772     4.04093404     2.33706810
H      4.01994593     4.16821858     0.72972290
H      3.36385985     2.48625186     0.62600505
H      2.38290010     3.98422765    -1.66165253
H      0.88452432     5.74039134     0.09726652
H      2.64564192     5.95905404     0.43684395
      14
Molecule      17779 -1389.37875549   O=COC1C2CC1O2
O     -0.14231280    -0.03612817    -0.03225742
C     -0.08877097     1.15475861    -0.04492786
O      1.06244240     1.83277017     0.15845516
C      1.02619618     3.24495698     0.12460510
C      1.84201724     4.03234915     1.18072765
C      3.15811893     3.55635032     0.51849593
C      2.17464335     3.99832310    -0.59266054
O      1.80155812     5.16880274     0.23312311
H     -0.95331860     1.82284456    -0.22025630
H      0.02508385     3.63678215    -0.07065482
H      1.61157501     4.23436772     2.22607153
H      4.00790753     4.22308760     0.66507713
H      3.41284078     2.49829848     0.58656465
H      2.33989981     4.15984677    -1.65720697
      18
Molecule      17780 -1790.04417896   CC#CC1C2CC1C2
C      0.06586746     1.53877350    -0.05546032
C      0.04559674     0.08401063     0.00030706
C      0.02815206    -1.12044647     0.04703298
C      0.03654555    -2.56904209     0.07830938
C     -0.09714744    -3.33358443     1.44519581
C     -1.59448611    -2.91116401     1.47095570
C     -1.31335634    -3.37158302     0.01146668
C     -0.53497189    -4.57373130     0.61625008
H      0.84847802     1.90021175    -0.73195214
H     -0.88974945     1.93846236    -0.41319868
H      0.25662023     1.97405254     0.93200000
H      0.81962446    -2.96865325    -0.57537260
H      0.61691180    -3.30197449     2.26917657
H     -2.26546364    -3.54475402     2.05692701
H     -1.80354567    -1.85083744     1.62019756
H     -2.01011530    -3.38405194    -0.82769698
H      0.22531133    -5.04100918    -0.01630138
H     -1.13322136    -5.32056854     1.14352880
      16
Molecule      17781 -1594.92638466   CC#CC1C2CC1O2
C      0.06281199     1.56547321    -0.05810415
C      0.05413300     0.11075995    -0.00718080
C      0.04907311    -1.09382119     0.03321211
C      0.05360397    -2.53941212     0.07294323
C     -0.13025167    -3.32840828     1.41326789
C     -1.61475896    -2.90094686     1.47393067
C     -1.27391028    -3.36976047     0.04068540
O     -0.52683826    -4.50797489     0.61588395
H      0.89359311     1.93616814    -0.66854544
H     -0.86558490     1.95433697    -0.49097117
H      0.16821265     1.99842458     0.94286732
H      0.82657696    -2.98480684    -0.55766158
H      0.59186390    -3.47734408     2.21617834
H     -2.26264596    -3.57540094     2.03409500
H     -1.84017741    -1.84510432     1.62990510
H     -1.92817904    -3.56847087    -0.80828094
      17
Molecule      17782 -1654.28627039   CC#CC1C2CN1C2
C      0.04804647     1.54468899    -0.08015290
C      0.02795796     0.09082309    -0.01734320
C      0.00640619    -1.11319384     0.03027054
C      0.02538301    -2.55901830     0.05872373
C      0.01711641    -3.34883451     1.40015071
C     -1.45727756    -2.90924254     1.50498569
N     -1.34920831    -3.30408244     0.01664981
C     -0.54092676    -4.50317644     0.54731743
H      1.07519338     1.92566737    -0.09592350
H     -0.45369818     1.90826204    -0.98368751
H     -0.45798195     1.98951315     0.78358916
H      0.70138655    -2.94996105    -0.70898096
H      0.79424902    -3.36547983     2.17199380
H     -2.14147970    -3.54926299     2.06788771
H     -1.67263339    -1.85135621     1.66107151
H      0.11067929    -4.95986333    -0.20327014
H     -1.16315380    -5.25088713     1.04440950
      22
Molecule      17783 -2063.94013950   CCCC1C2CC1C2
C      0.07393768     1.57025374    -0.18254859
C     -0.02047250     0.05185641    -0.01095585
C     -1.45243476    -0.48314013    -0.15520908
C     -1.52637733    -2.00036257    -0.04314749
C     -1.41592920    -2.75060217     1.32931593
C     -2.87632434    -2.30954966     1.64083283
C     -2.88064790    -2.75975276     0.14998057
C     -2.03339623    -3.98275169     0.60662649
H      1.10429149     1.92306777    -0.07271861
H     -0.28020221     1.87917117    -1.17254769
H     -0.53758244     2.09170415     0.56241246
H      0.62657560    -0.44159369    -0.74830310
H      0.37316773    -0.23167138     0.97372878
H     -2.09341486     0.00837120     0.58506119
H     -1.84711700    -0.18768999    -1.13788832
H     -0.89466066    -2.44936145    -0.82109058
H     -0.56763134    -2.75218852     2.01642703
H     -3.43190579    -2.94501879     2.33643876
H     -3.05687318    -1.25559348     1.85567559
H     -3.73179049    -2.76859035    -0.53393510
H     -1.41655958    -4.46729514    -0.15582957
H     -2.53925654    -4.71573582     1.24090476
      20
Molecule      17784 -1869.31243010   CCCC1C2CC1O2
C      0.09707821     1.58551174     0.20464038
C      0.03024437     0.06964540     0.00240644
C      0.88098011    -0.41713476    -1.18008105
C      0.85138643    -1.93032326    -1.33608586
C     -0.33640787    -2.71718607    -1.97089838
C      0.06878233    -2.23619541    -3.38485442
C      1.33273529    -2.68221623    -2.61100698
O      0.57897823    -3.87007521    -2.14292094
H      1.12436200     1.91364352     0.39873751
H     -0.25681355     2.11994146    -0.68407702
H     -0.51940707     1.90319568     1.05124274
H      0.35988679    -0.43884050     0.91763750
H     -1.01300516    -0.23463806    -0.15317792
H      0.54805202     0.08675088    -2.09449319
H      1.92296438    -0.10437446    -1.02496596
H      1.20714228    -2.43306907    -0.43130287
H     -1.32894336    -2.92509049    -1.56908329
H     -0.22776711    -2.90519771    -4.19330236
H     -0.05199602    -1.18313487    -3.64493186
H      2.34744843    -2.84599337    -2.97678534
      20
Molecule      17785 -1877.80200571   CCOC1C2CC1C2
C     -0.05653960     1.49022719    -0.02313554
C     -0.13345950    -0.00073058     0.25799898
O     -1.31190365    -0.51086311    -0.34038815
C     -1.45478941    -1.89402139    -0.20783776
C     -2.03745523    -2.50317766     1.11354446
C     -3.40003660    -1.85949560     0.71563965
C     -2.83336677    -2.47394985    -0.60152612
C     -2.44102852    -3.72306317     0.23932002
H      0.84613627     1.91720337     0.42408818
H     -0.03322381     1.67611458    -1.10066620
H     -0.92715065     2.00474051     0.39357188
H      0.75048510    -0.51787813    -0.15167062
H     -0.14325114    -0.19009533     1.34322550
H     -0.57509882    -2.41606065    -0.61507928
H     -1.57586774    -2.52799530     2.10165544
H     -4.29490904    -2.33651639     1.12409265
H     -3.45987996    -0.77253397     0.75730993
H     -3.28767160    -2.45807592    -1.59283647
H     -1.63252634    -4.35057335    -0.14808606
H     -3.27072297    -4.32574783     0.61446759
      18
Molecule      17786 -1682.35602396   CCOC1C2CC1O2
C      0.02388377     1.51838521     0.03317610
C     -0.14619327     0.02681591    -0.19475827
O      0.94640854    -0.43620954    -0.97636353
C      0.94636219    -1.81120849    -1.17942819
C      0.16837762    -2.46870045    -2.37104996
C      1.13520678    -1.78260953    -3.36387195
C      1.95823032    -2.38128174    -2.19783165
O      1.11598248    -3.59815687    -2.25544778
H      0.96209108     1.72124896     0.55714646
H      0.04137227     2.05354222    -0.92046038
H     -0.80268834     1.90796375     0.63473504
H     -0.17254114    -0.51359267     0.76508862
H     -1.09642964    -0.18184057    -0.71104487
H      0.87505950    -2.38529197    -0.24698547
H     -0.88846899    -2.71352835    -2.47959228
H      1.25205997    -2.29415053    -4.31986021
H      1.09440686    -0.69603405    -3.44675659
H      3.03521810    -2.51641382    -2.09840798
      20
Molecule      17787 -1869.77615960   COCC1C2CC1C2
C     -0.42399446     1.36787374     0.59981103
O     -0.30690603    -0.02738410     0.72405168
C      0.98633453    -0.50250068     0.40014779
C      0.96296706    -2.01300415     0.51545977
C      2.27638816    -2.85832002     0.54044867
C      2.49923965    -2.40174696     2.01359104
C      0.98268995    -2.73684945     1.90127888
C      1.41216541    -4.01547306     1.12341399
H     -0.22483906     1.70656386    -0.43004147
H     -1.44907299     1.63728840     0.86677526
H      0.26877133     1.90040928     1.27169879
H      1.24813568    -0.21498389    -0.63410156
H      1.73541205    -0.03565629     1.05784318
H      0.19768163    -2.40022260    -0.16665978
H      3.02601969    -2.93199253    -0.24979228
H      3.09361654    -3.07422959     2.63842499
H      2.78284496    -1.36355445     2.19120280
H      0.22914415    -2.66465698     2.68589498
H      0.66864694    -4.45893075     0.45522981
H      1.94596906    -4.77867373     1.69587160
      18
Molecule      17788 -1674.63138240   COCC1C2CC1O2
C     -0.00888761     1.38631960     0.11358051
O     -0.05137132    -0.00948362    -0.05980962
C      0.79867754    -0.46154260    -1.09450361
C      0.71545992    -1.97371060    -1.12495492
C     -0.50551841    -2.74540431    -1.70022203
C     -0.08537366    -2.39158472    -3.14675428
C      1.16194938    -2.83212564    -2.34197842
O      0.36070695    -3.94832091    -1.78824647
H      1.00241348     1.73526054     0.37714357
H     -0.32860449     1.92245370    -0.79450657
H     -0.69203196     1.63596852     0.92901613
H      0.50871928    -0.00333815    -2.05305428
H      1.84093255    -0.15388357    -0.89740687
H      1.04980351    -2.40127138    -0.17699139
H     -1.50091692    -2.87267772    -1.27599113
H     -0.41195613    -3.10872987    -3.90025600
H     -0.16481908    -1.35810566    -3.48868069
H      2.16864667    -3.06392076    -2.69218251
      19
Molecule      17789 -1734.58489209   COCC1C2CN1C2
C      0.13680850     1.47106813    -0.06093157
O      0.10512406     0.07204366    -0.20585968
C      1.36979672    -0.47711920    -0.51767994
C      1.18700661    -1.98132933    -0.59386594
C      0.87064491    -2.76094079    -1.89523545
C      2.34795832    -2.51092021    -2.26498369
N      2.44965882    -2.85690468    -0.76349581
C      1.43789272    -3.96670548    -1.11608767
H      0.81416474     1.78280826     0.75014646
H      0.46063746     1.97250496    -0.98708689
H     -0.87750146     1.79814912     0.18055571
H      1.75235624    -0.03708613    -1.45068659
H      2.10308035    -0.24802531     0.27504086
H      0.60654175    -2.28436290     0.28411889
H     -0.02073155    -2.70687738    -2.52933692
H      2.84125476    -3.24555462    -2.90745097
H      2.67636898    -1.50204255    -2.51753219
H      0.87804353    -4.33666756    -0.25272529
H      1.88175922    -4.78601747    -1.68762672
      20
Molecule      17790 -1874.61237508   OCCC1C2CC1C2
O      0.00139297     1.43809248    -0.23935416
C      0.01691601     0.03381018    -0.02893896
C     -1.40975633    -0.48103805    -0.18946828
C     -1.49535226    -1.99480940    -0.05177755
C     -1.41286358    -2.72249020     1.33535696
C     -2.87055365    -2.25546299     1.62001020
C     -2.86182148    -2.73151058     0.13713751
C     -2.03794496    -3.95817321     0.62561511
H      0.89705775     1.76891130    -0.12617410
H      0.67868026    -0.47009816    -0.75294830
H      0.39045620    -0.21390621     0.97798658
H     -2.04435770     0.04037348     0.53286318
H     -1.76748755    -0.18760061    -1.18459163
H     -0.86151594    -2.46632106    -0.81432033
H     -0.57355525    -2.72422016     2.03351424
H     -3.44363952    -2.87141974     2.31868967
H     -3.03861871    -1.19563385     1.81458105
H     -3.70306862    -2.73900507    -0.55859783
H     -1.41842183    -4.46441565    -0.12038666
H     -2.56233238    -4.67283053     1.26551870
      18
Molecule      17791 -1679.90434447   OCCC1C2CC1O2
O      0.01586144     1.45772763    -0.24658836
C      0.02819690     0.05266664    -0.05095858
C     -1.40453626    -0.45040226    -0.20094512
C     -1.49926915    -1.96189949    -0.06488434
C     -1.46450811    -2.71933368     1.29917224
C     -2.90032047    -2.24457729     1.62647857
C     -2.83866685    -2.72200962     0.15572103
O     -2.04977997    -3.89255659     0.60919687
H      0.91636654     1.78284223    -0.15724985
H      0.67698037    -0.44897869    -0.78743568
H      0.41167065    -0.20791707     0.94929344
H     -2.03039490     0.07151802     0.52897994
H     -1.76838687    -0.15291746    -1.19217973
H     -0.88071799    -2.47549257    -0.80743629
H     -0.62661722    -2.90458322     1.97266738
H     -3.45391638    -2.90519843     2.29430665
H     -3.07828083    -1.18860560     1.83661854
H     -3.65099589    -2.90764402    -0.54826161
      19
Molecule      17792 -1740.50167887   OCCC1C2CN1C2
O     -0.09555797     1.49104720    -0.55976344
C     -0.11926593     0.07867102    -0.70907504
C     -1.40299085    -0.43326518    -0.06190087
C     -1.47888607    -1.94936144    -0.08337556
C     -2.80073299    -2.75613390     0.00146433
C     -3.02273372    -2.32868232    -1.46445464
N     -1.52026399    -2.67576526    -1.45905198
C     -1.96573169    -3.89225218    -0.62603311
H      0.68044385     1.82675288    -1.01750845
H     -0.09978621    -0.21866331    -1.76750316
H      0.75378898    -0.38827199    -0.22381439
H     -1.42252009    -0.10094712     0.98360815
H     -2.25449318     0.04454640    -0.55365237
H     -0.66283775    -2.35666963     0.52670981
H     -3.52361723    -2.80580010     0.82410695
H     -3.61151600    -2.99298928    -2.10299673
H     -3.24419975    -1.28579348    -1.69100126
H     -1.16081556    -4.33404502    -0.03167291
H     -2.48918414    -4.64952665    -1.21557747
      22
Molecule      17793 -2081.23304545   C1CC(C1)C1CCC1
C     -0.05945833     1.57504906    -0.08881270
C      1.48972783     1.53983061     0.00421302
C      1.38608355     0.09774380     0.58545730
C     -0.06085067     0.02591754     0.01150847
C      2.40019648    -0.94297520     0.16982467
C      3.84717178    -0.87141915     0.74365658
C      3.84585216    -2.42061375     0.84265555
C      2.29661967    -2.38514691     0.75083029
H     -0.50795484     2.03866780     0.79485331
H     -0.50475949     2.02685139    -0.97832037
H      1.95261723     1.53192564    -0.98860773
H      1.98545066     2.30246539     0.61003395
H      1.34337288     0.14677638     1.68157047
H     -0.83219797    -0.44855376     0.62328578
H     -0.06879145    -0.44169224    -0.97909793
H      2.44295520    -0.99197326    -0.92630803
H      4.61845935    -0.39625719     0.13235350
H      3.85499764    -0.40477676     1.73474320
H      4.29351467    -2.88336319    -0.04191227
H      4.29191020    -2.87331281     1.73131472
H      1.83462038    -2.37717479     1.74408771
H      1.80017958    -3.14760355     0.14538681
      20
Molecule      17794 -1894.73848628   C1CC(C1)C1CCO1
C     -0.08505375     1.44005084    -0.13554710
C      1.46640395     1.46302476    -0.11408471
C      1.43673491     0.11312525     0.66141175
C     -0.03317284    -0.07770000     0.18761237
C      2.47188353    -0.92827135     0.30297344
C      2.22098264    -2.40378642     0.69637614
C      2.40077843    -2.68344222    -0.80719136
O      2.46282201    -1.27368491    -1.10802634
H     -0.51096266     2.01672659     0.69089583
H     -0.58199834     1.74168764    -1.06047093
H      1.88451454     1.31992354    -1.11420115
H      1.96234176     2.31303234     0.36094494
H      1.47994822     0.28594880     1.74390743
H     -0.75701561    -0.47197715     0.90510497
H     -0.06466557    -0.67986939    -0.72432348
H      3.47117829    -0.56972750     0.59454781
H      2.94653428    -2.85959270     1.37138624
H      1.21168369    -2.59138932     1.06869092
H      3.33532231    -3.19572633    -1.07166536
H      1.56876020    -3.17665549    -1.32267909
      20
Molecule      17795 -1890.57182340   C1CC(C1)C1COC1
C     -0.05170776     1.57210407    -0.01193986
C      1.49950732     1.53090101     0.03042223
C      1.40728459     0.07024694     0.56349237
C     -0.05490895     0.02030852     0.02900889
C      2.40657392    -0.95752606     0.07772559
C      3.81673073    -0.92230989     0.71556485
O      3.63784754    -2.22518836     1.30621936
C      2.33085809    -2.36657590     0.71448690
H     -0.46971861     2.00138664     0.90311110
H     -0.52368416     2.05857540    -0.86849035
H      1.92915765     1.55649981    -0.97689224
H      2.01789019     2.26961377     0.64657490
H      1.39837849     0.07838731     1.66084415
H     -0.80871937    -0.47730047     0.64400254
H     -0.09183706    -0.40752039    -0.97872919
H      2.42323679    -0.97385792    -1.01652932
H      4.65948016    -0.90301089     0.01282375
H      3.97244520    -0.14401692     1.47469725
H      1.54789038    -2.50068648     1.47293653
H      2.28816398    -3.20792440     0.01109877
      18
Molecule      17796 -1707.79023776   C1CC(O1)C1CCO1
C      0.02802694     0.99336127    -0.41828482
C      1.46293044     1.39320807    -0.02574430
C      1.42630713     0.11231314     0.84036980
O      0.06079524    -0.16139403     0.45053728
C      2.36635897    -1.00016670     0.42811694
C      1.87317434    -2.44265630     0.68922940
C      1.85275934    -2.55792145    -0.84674349
O      2.35819953    -1.21267172    -1.00236749
H     -0.76308722     1.69453014    -0.12722618
H     -0.10845892     0.70642261    -1.46666984
H      2.18918783     1.36854862    -0.83806846
H      1.55445721     2.32670982     0.53045542
H      1.50596942     0.27076527     1.92589787
H      3.37942011    -0.77185266     0.79061345
H      2.58613372    -3.09141209     1.19909686
H      0.89777832    -2.50617426     1.17140902
H      2.53472426    -3.29772553    -1.28243668
H      0.85967483    -2.67078714    -1.29520486
      18
Molecule      17797 -1702.90444903   C1CC(O1)C1COC1
C     -0.01524054     1.35331295    -0.16399245
C      1.48180770     1.51467142     0.16668551
C      1.35746869     0.08568081     0.74624920
O     -0.01667360    -0.01414264     0.29806414
C      2.22661869    -1.00664795     0.16494348
C      3.63130563    -1.13382502     0.79849070
O      3.27262118    -2.36325177     1.45796847
C      2.00218083    -2.40967682     0.77203817
H     -0.69181971     1.98344870     0.42710051
H     -0.29553709     1.42880513    -1.22090335
H      2.13591349     1.58814073    -0.70498351
H      1.73840068     2.30224021     0.87604311
H      1.40833522     0.04966686     1.84504094
H      2.20150524    -0.96285843    -0.92652386
H      4.45076788    -1.27382140     0.08154350
H      3.91677659    -0.35007313     1.51243022
H      1.15858547    -2.50688192     1.46522206
H      1.96116169    -3.22788799     0.04213047
      19
Molecule      17798 -1763.78228017   C1CN(C1)C1COC1
C     -0.05610466     1.58319559     0.03840885
C      1.48804742     1.48877650     0.01470582
N      1.37534433     0.07621790     0.44319768
C     -0.03537309     0.03669652    -0.00395474
C      2.29664957    -0.88334095    -0.10266209
C      3.71165166    -0.87450460     0.51689322
O      3.56960463    -2.23281302     0.97908573
C      2.21211389    -2.30377711     0.49847922
H     -0.43868784     1.97243129     0.98336062
H     -0.53829173     2.09973688    -0.79146184
H      1.88980266     1.59671464    -1.00699838
H      2.06248520     2.13222225     0.68863303
H     -0.71416042    -0.51439567     0.65462253
H     -0.14928673    -0.34688423    -1.03197537
H      2.30415330    -0.87697133    -1.20800909
H      4.54954057    -0.76490626    -0.18181956
H      3.82828986    -0.16494447     1.34545574
H      1.48718093    -2.39635470     1.31670771
H      2.07152857    -3.12680269    -0.21224850
      18
Molecule      17799 -1699.31760491   C1OCC1C1COC1
C     -0.02602156     1.37695571    -0.28355890
O      1.24121975     1.67090696     0.33721785
C      1.50192595     0.27362378     0.57660033
C      0.10703285    -0.13067842     0.04103021
C     -0.86796244    -0.68574349     1.06098773
C     -2.26286275    -1.09005526     0.52544330
O     -2.00220018    -2.48732454     0.76495156
C     -0.73490347    -2.19336965     1.38561294
H     -0.85640426     1.90189949     0.20660413
H     -0.02825525     1.63031319    -1.35140504
H      2.35516742    -0.09075762    -0.00965516
H      1.68713924     0.06520477     1.63849429
H      0.13541583    -0.77825724    -0.84004199
H     -0.89634914    -0.03815600     1.94205352
H     -3.11610577    -0.72559885     1.11164878
H     -2.44805003    -0.88172365    -0.53647316
H      0.09543301    -2.71833090     0.89538848
H     -0.73257789    -2.44670567     2.45346330
      18
Molecule      17800 -1763.74023704   CC(=O)C1C2CC1C2
C     -1.29664266     0.71726218     0.46433408
C     -0.02132454    -0.06076270     0.18117350
O      0.90976612    -0.05926626     0.95699116
C      0.00338236    -0.81044349    -1.13325284
C      1.22915992    -1.67691425    -1.54360152
C      0.78999326    -2.73289787    -0.48254328
C     -0.51550578    -2.29756398    -1.20754026
C      0.27748501    -2.40440926    -2.54064637
H     -1.40576505     1.53233285    -0.26090172
H     -2.17732507     0.07515566     0.35199148
H     -1.26249288     1.13330452     1.47186925
H     -0.41170593    -0.17580860    -1.92620628
H      2.23879367    -1.31397825    -1.73399087
H      1.11292270    -3.76040250    -0.67023728
H      0.90849643    -2.45777306     0.56370939
H     -1.53446500    -2.63716803    -1.01374788
H     -0.09621548    -1.82216664    -3.38783861
H      0.57408836    -3.41175926    -2.84398716
      16
Molecule      17801 -1568.17879355   CC(=O)C1C2CC1O2
C      0.42106533     0.83527316     1.30118921
C      0.18333184    -0.00379137     0.05858660
O      0.96783716    -0.01800845    -0.86488400
C     -1.09963929    -0.80858190     0.05591771
C     -1.53367461    -1.69086130    -1.14264583
C     -0.41824186    -2.71705248    -0.83159997
C     -1.13124416    -2.32132536     0.48012449
O     -2.42739468    -2.43543924    -0.21409531
H      1.41462099     1.28308685     1.26332921
H     -0.33374595     1.62801301     1.36466914
H      0.31532206     0.22712164     2.20665706
H     -1.92828429    -0.26039917     0.51184539
H     -1.94771622    -1.37777109    -2.10031364
H     -0.63305021    -3.73224414    -1.16584009
H      0.61430120    -2.40968038    -0.98871923
H     -1.05471555    -2.74403399     1.48262911
      17
Molecule      17802 -1628.32745868   CC(=O)C1C2CN1C2
C     -1.20582147    -0.14276867     0.90700305
C      0.06120536     0.06410664     0.10314693
O      0.96859436     0.77651050     0.46948067
C      0.11361297    -0.67147904    -1.22577964
C      1.44712748    -1.03929370    -1.90576790
C      1.58216123    -2.09043803    -0.78124012
N      0.08850573    -2.22276151    -1.16006809
C      0.60859016    -2.13064386    -2.60872184
H     -2.07053546     0.23591990     0.34935798
H     -1.37596640    -1.21412672     1.05771396
H     -1.13274201     0.37493192     1.86400400
H     -0.68656724    -0.29216973    -1.87540892
H      2.20602511    -0.37149127    -2.32158605
H      2.15455715    -2.99645538    -0.99549587
H      1.75973112    -1.74264694     0.23700287
H     -0.15514735    -1.82142032    -3.32790595
H      1.12208402    -3.03829968    -2.93612121
      17
Molecule      17803 -1645.32794521   CC(=O)N1C2CC1C2
C     -0.10202974     1.44497931     0.17427238
C     -0.04237363    -0.07201695     0.09799604
O      0.90919630    -0.72085556     0.48676191
N     -1.12249202    -0.66128666    -0.53941748
C     -2.58715278    -0.45851910    -0.20000090
C     -2.86178524    -1.71479914    -1.07039340
C     -1.62884419    -2.03550546    -0.17862101
C     -2.40078125    -1.40636653     1.02237259
H      0.90466655     1.83176464     0.33416578
H     -0.53233995     1.87850388    -0.73203722
H     -0.72829657     1.74954573     1.02116854
H     -3.06138793     0.52143676    -0.24963449
H     -3.77725485    -2.26631975    -0.85291046
H     -2.66704953    -1.60853173    -2.13762789
H     -0.97306193    -2.90257686    -0.19235029
H     -1.78590935    -1.03306904     1.84283949
H     -3.28758551    -1.93641480     1.37978885
      17
Molecule      17804 -1658.72840993   NC(=O)C1C2CC1C2
N     -0.07649459     1.37217960     0.05789784
C      0.12004472     0.02070618    -0.04771031
O      1.23514731    -0.46550688    -0.09498938
C     -1.16847013    -0.78226933    -0.06142884
C     -1.84758756    -1.17614585    -1.42418996
C     -0.70510721    -2.21241026    -1.63329519
C     -1.11853517    -2.33467594    -0.13444427
C     -2.59797199    -2.27639959    -0.62187653
H      0.72879965     1.97184465    -0.02159307
H     -0.98906813     1.78320942    -0.03493942
H     -1.87152892    -0.37543179     0.67539091
H     -2.26946420    -0.48923476    -2.16030105
H     -0.95432667    -3.06707337    -2.26813362
H      0.29460407    -1.83274053    -1.83328812
H     -0.69186394    -2.99875407     0.61663480
H     -3.34810661    -1.94045517     0.10020369
H     -2.95039858    -3.13613000    -1.19734638
      15
Molecule      17805 -1463.52778438   NC(=O)C1C2CC1O2
N     -0.04040374     1.40404415     0.30504538
C      0.11497330     0.14375902    -0.19552389
O      1.19326863    -0.25752394    -0.59604199
C     -1.17169253    -0.66762607    -0.19332263
C     -1.77217529    -1.29873187    -1.49153298
C     -0.65059693    -2.36105655    -1.52523144
C     -1.18448279    -2.21935738    -0.08111445
O     -2.56686936    -2.19623452    -0.62378469
H      0.76184987     2.01266015     0.31832630
H     -0.92246456     1.75401812     0.63347783
H     -1.95280213    -0.21231993     0.41992883
H     -2.29193916    -0.79382109    -2.30637562
H     -0.93561718    -3.29129141    -2.01754168
H      0.36739860    -2.03260606    -1.72087297
H     -0.99869299    -2.83144978     0.80132369
      16
Molecule      17806 -1525.32930946   NC(=O)C1C2CN1C2
N      0.33059619     0.60700836     0.58467258
C     -0.33735533     0.64010270    -0.60021092
O     -0.04462578     1.36025976    -1.53486844
C     -1.55148186    -0.27543527    -0.63085582
C     -1.71963478    -1.37128964    -1.70629912
C     -0.60451438    -2.11197655    -0.93887552
N     -1.47801268    -1.56613898     0.21571104
C     -2.65692575    -2.02541472    -0.66590421
H      1.13977885     1.19242208     0.71100983
H      0.06867138    -0.05735129     1.29520986
H     -2.44416828     0.31939230    -0.40583355
H     -1.85541459    -1.24931812    -2.78377960
H     -0.58990062    -3.20394137    -0.98343186
H      0.40738799    -1.70343581    -0.96063018
H     -3.59991028    -1.52585637    -0.42769486
H     -2.77461102    -3.11154795    -0.69346676
      16
Molecule      17807 -1536.49082038   NC(=O)N1C2CC1C2
N     -0.13404486     1.31001466     0.21264460
C     -0.06224181    -0.06573158     0.08856467
O      0.87569873    -0.72495887     0.49195979
N     -1.15963473    -0.61504078    -0.58982188
C     -2.59116399    -0.47150719    -0.07847571
C     -2.92593778    -1.68719491    -0.98086265
C     -1.60359034    -2.01571307    -0.23412935
C     -2.26130769    -1.46851137     1.06846065
H      0.74743231     1.74535132     0.43813875
H     -0.69702490     1.80759735    -0.45959818
H     -3.08743266     0.49769307    -0.02840770
H     -3.80221147    -2.27346292    -0.70198405
H     -2.84141687    -1.52303478    -2.05527658
H     -0.93535995    -2.86457439    -0.35800933
H     -1.57596634    -1.11927974     1.84130100
H     -3.09599701    -2.03791864     1.48576510
      15
Molecule      17808 -1435.21706718   [O-]C(=O)C1C2CC1[NH2+]2
O      0.15487197     0.46846645    -1.14672994
C      0.10132858     1.05363119    -0.06577585
O      0.89344557     1.15744613     0.88987844
C     -1.29745523     1.83169950     0.10624487
C     -2.09174321     1.76668407     1.43939000
C     -1.06141759     2.72365967     2.08059574
C     -1.34674911     3.27939813     0.66702830
N     -2.86609004     3.03895509     0.95678947
H     -3.45978433     2.91179418     0.13499862
H     -3.30885998     3.62277646     1.67280419
H     -1.90043929     1.66933077    -0.79267613
H     -2.66961821     0.95530220     1.87803576
H     -1.39432175     3.32294110     2.93342233
H     -0.06764606     2.27150345     2.15239350
H     -1.05931450     4.22394371     0.20888153
      15
Molecule      17809 -1438.22911263   [O-]C(=O)C1C2C[NH+]1C2
O      0.10298107     0.14676866     0.68318619
C      0.13714702     1.20858877     0.02934871
O      1.01067864     1.82275492    -0.58741997
C     -1.23306810     1.94788405    -0.04371744
C     -2.23193462     1.76438059    -1.23280806
C     -2.40457855     0.29840734    -0.73766491
N     -2.46677357     1.14467745     0.53215665
H     -2.54128990     0.78066833     1.48274738
C     -3.36484025     2.11351402    -0.22382336
H     -1.20512995     2.95148178     0.38711111
H     -2.11520589     2.11605363    -2.25090941
H     -3.35260674    -0.20063871    -0.94908843
H     -1.53702326    -0.35624633    -0.73203536
H     -3.38190796     3.11483849     0.20771427
H     -4.36568257     1.71403884    -0.40359131
      22
Molecule      17810 -2064.53188093   CC(C)C1C2CC1C2
C     -0.12362102     1.47933366    -0.00421820
C     -0.14928587    -0.05636628     0.03470872
C     -1.59296070    -0.58177564     0.01825532
C      0.63624065    -0.62915720    -1.14377291
C      2.19999745    -0.58984116    -1.21902850
C      2.23935577    -1.76246631    -0.19415654
C      1.10762724    -2.12141911    -1.20277586
C      2.08756093    -1.67683872    -2.32698622
H      0.89956645     1.86502247     0.04689091
H     -0.57465498     1.85443382    -0.93088335
H     -0.68579582     1.90531930     0.83353124
H      0.31032564    -0.37371018     0.97811438
H     -2.10412113    -0.29125138    -0.90756969
H     -1.62334334    -1.67393405     0.08566634
H     -2.17038460    -0.17695886     0.85613013
H      0.15869848    -0.29847265    -2.07704483
H      2.83940563     0.29480026    -1.23314755
H      3.12936172    -2.39757544    -0.22555968
H      1.95594013    -1.54937626     0.83732126
H      0.47937885    -3.01411876    -1.19803533
H      1.64150175    -1.36877452    -3.27697775
H      2.96804908    -2.30646755    -2.48099554
      20
Molecule      17811 -1869.86589345   CC(C)C1C2CC1O2
C     -0.14042823     1.49066149     0.00172456
C     -0.17040999    -0.04478433     0.05037948
C     -1.61444737    -0.56962763     0.03822349
C      0.61136083    -0.62489465    -1.12456756
C      2.16611592    -0.63945428    -1.22175191
C      2.24703094    -1.77881681    -0.17714332
C      1.12532751    -2.09377935    -1.19620158
O      2.04529410    -1.67137518    -2.27942721
H      0.88368648     1.87472076     0.05023991
H     -0.59121125     1.86101312    -0.92647135
H     -0.70045373     1.92134544     0.83814056
H      0.29284013    -0.35950005     0.99322844
H     -2.12603393    -0.28437380    -0.88850382
H     -1.64625189    -1.66144503     0.11297488
H     -2.18887844    -0.15897352     0.87494394
H      0.16612327    -0.32302850    -2.07898309
H      2.85999743     0.18213017    -1.40457537
H      3.13022424    -2.41242403    -0.26536668
H      1.98126433    -1.57038482     0.86086184
H      0.56874411    -3.01950493    -1.34833109
      20
Molecule      17812 -1878.00092621   CC(O)C1C2CC1C2
C      0.03680576     1.48611235    -0.11609908
C      0.00787657    -0.04425961    -0.12947027
O      0.76024053    -0.56665418    -1.22702634
C      0.65654647    -0.62349960     1.11718154
C     -0.07005822    -0.66151455     2.50006403
C     -0.92790966    -1.85197030     1.97563965
C      0.52567296    -2.13419287     1.49179656
C      0.98654820    -1.72508157     2.92185434
H      1.06704389     1.84842335    -0.03893870
H     -0.40078918     1.89383879    -1.03513680
H     -0.53700762     1.88343562     0.72757238
H     -1.03869655    -0.37198718    -0.21176493
H      0.42414735    -0.16345458    -2.03379219
H      1.68776346    -0.25274949     1.16799011
H     -0.41283686     0.19092816     3.08998654
H     -1.31998715    -2.53123887     2.73791269
H     -1.68732890    -1.64398755     1.22079474
H      0.87439834    -2.98296751     0.90344169
H      2.01854520    -1.37889472     3.02729365
H      0.70079967    -2.39581892     3.73657681
      18
Molecule      17813 -1683.25022496   CC(O)C1C2CC1O2
C      0.05756293     1.52488367     0.15040484
C      0.10908446    -0.00401891     0.11728172
O      0.78680693    -0.53047205     1.25876708
C     -1.28332575    -0.61262773     0.01201520
C     -2.10650924    -0.71978788    -1.30582075
C     -1.18253771    -1.85161094    -1.81736598
C     -1.53249184    -2.10680635    -0.33172918
O     -2.94006956    -1.75159403    -0.64606059
H      1.06360710     1.93396929     0.27531425
H     -0.37112841     1.92756223    -0.77339993
H     -0.56237993     1.87500595     0.98505485
H      0.73135042    -0.31619596    -0.72712876
H      0.28863093    -0.26769760     2.04113057
H     -1.91580767    -0.28557580     0.84595775
H     -2.62565443     0.05952608    -1.86516806
H     -1.65706145    -2.53892195    -2.51820901
H     -0.15132963    -1.61986765    -2.08966796
H     -1.36103725    -2.99202940     0.28000461
      19
Molecule      17814 -1745.27137834   CC(O)C1C2CN1C2
C      0.82307884    -0.16306553    -1.36178572
C      0.07477205     0.06835521    -0.05446649
O     -0.06374759     1.47382855     0.12380035
C     -1.32043462    -0.54107616    -0.08343956
C     -1.71717266    -1.96420241     0.39008633
C     -1.47758844    -1.43686410     1.82044902
N     -2.20359024    -0.24735695     1.15924873
C     -3.11881724    -1.33749147     0.56826512
H      1.78844025     0.34928903    -1.33327817
H      1.00134092    -1.23041388    -1.52605330
H      0.25186586     0.23393081    -2.20683467
H      0.67560165    -0.35485358     0.76450887
H     -0.76457083     1.59969503     0.77674955
H     -1.82234215    -0.19646747    -0.99563795
H     -1.44962132    -2.93423705    -0.04236935
H     -2.05607263    -1.89007911     2.62996759
H     -0.46180942    -1.22179047     2.15113391
H     -3.66086922    -1.01582433    -0.32497265
H     -3.79003813    -1.78243348     1.30740780
      22
Molecule      17815 -2080.42795080   CC1CC1C1CCC1
C      0.02203563     1.56805080    -0.27350119
C      0.01306943     0.06953831    -0.05980984
C      1.28203787    -0.74196153    -0.15682436
C      0.58321690    -0.59426676     1.17785824
C      1.21474851     0.16614002     2.31115852
C      0.32856174     0.62468339     3.50837881
C      1.49790396     0.26754512     4.46406212
C      2.09931853    -0.60993461     3.33372094
H      0.94276025     2.02933671     0.09492926
H     -0.05602223     1.80697426    -1.34012460
H     -0.81859867     2.05163377     0.23700441
H     -0.87482324    -0.41639400    -0.45759020
H      1.26024134    -1.70270244    -0.65993015
H      2.21101016    -0.19478741    -0.29072340
H      0.03449242    -1.47329440     1.51270030
H      1.78019778     1.02231246     1.92847122
H     -0.04253647     1.65288184     3.50566107
H     -0.52319530    -0.05007302     3.64535429
H      2.12565791     1.13776829     4.67763408
H      1.25165644    -0.22004676     5.41022883
H      1.77630606    -1.65292733     3.41883888
H      3.18239493    -0.59508057     3.18760638
      20
Molecule      17816 -1893.36549556   CC1CC1C1CCO1
C      0.08868707     1.54615427    -0.17076871
C      0.07893400     0.04110709    -0.00013022
C      1.35896123    -0.76354415    -0.04561346
C      0.58668801    -0.64896417     1.24545456
C      1.15847927     0.07913335     2.43719117
C      2.17906491    -0.69017482     3.31269726
C      3.11115857     0.50091295     3.02481402
O      2.15531145     1.08446393     2.11477927
H      0.96423421     1.99456152     0.30262026
H      0.09753577     1.81224646    -1.23390364
H     -0.80473293     2.00007587     0.27380006
H     -0.78159815    -0.44497466    -0.45489188
H      1.37139294    -1.71180631    -0.57206840
H      2.28324692    -0.19811643    -0.10081980
H      0.02348562    -1.52759026     1.55598127
H      0.34748112     0.53285608     3.02587592
H      1.90159355    -0.85227169     4.35512882
H      2.50558417    -1.63253308     2.86903938
H      3.30463844     1.15807782     3.88240297
H      4.06229342     0.27493477     2.52955473
      20
Molecule      17817 -1889.77551389   CC1CC1C1COC1
C     -0.02149063     1.54050210    -0.28019122
C     -0.00004633     0.04815521    -0.02719985
C      1.27751992    -0.74586279    -0.14431574
C      0.61880257    -0.57552123     1.20809283
C      1.27449641     0.22813500     2.29639924
C      0.42977162     0.61492414     3.53556640
O      1.38322089     0.01183919     4.43267213
C      2.14282870    -0.52833202     3.33274059
H      0.90683520     2.02481760     0.03611202
H     -0.14622814     1.74770987    -1.34873532
H     -0.84828870     2.02668920     0.25001389
H     -0.89291123    -0.46163735    -0.38083167
H      1.25527325    -1.72086144    -0.61864116
H      2.19232226    -0.18817499    -0.32374967
H      0.09645304    -1.45324912     1.58458608
H      1.80489978     1.08797761     1.88158568
H      0.29708184     1.68529324     3.73289671
H     -0.55088366     0.12052727     3.58537949
H      2.06312905    -1.62320129     3.27617045
H      3.20255836    -0.25288133     3.38904583
      21
Molecule      17818 -1953.31398517   CC1CN1C1CCC1
C     -0.00913925     1.54286631    -0.40492910
C     -0.00238169     0.06337084    -0.08380080
C      1.25508340    -0.73540655    -0.11927752
N      0.56413929    -0.50009731     1.14793193
C      1.20775255     0.36156883     2.11808601
C      0.30621313     0.94001432     3.24008366
C      1.43972897     0.62785256     4.25475323
C      2.04148160    -0.35554695     3.21356580
H      0.94803962     2.02375397    -0.19098251
H     -0.21920484     1.68799616    -1.47008161
H     -0.78807816     2.06768288     0.15920291
H     -0.92076517    -0.44502501    -0.37592024
H      1.26373183    -1.76151360    -0.47829601
H      2.17885347    -0.18563845    -0.30151741
H      1.80907944     1.16283506     1.66040208
H     -0.03375561     1.97409137     3.14277127
H     -0.56066522     0.29079202     3.39102541
H      2.08754462     1.49269438     4.42408769
H      1.14990507     0.21949453     5.22504327
H      1.66803863    -1.37319493     3.35599836
H      3.12730901    -0.38493919     3.09455236
      19
Molecule      17819 -1761.77487738   CC1CN1C1COC1
C     -0.04471954     1.52672001    -0.38668090
C     -0.01892880     0.05379990    -0.03822926
C      1.23918041    -0.74100843    -0.10646343
N      0.59664488    -0.48329563     1.18313571
C      1.27291995     0.40330218     2.10448922
C      0.41284333     0.92311427     3.27633941
O      1.31227157     0.35223997     4.24796654
C      2.07454401    -0.30903427     3.21650340
H      0.91824246     2.01594433    -0.22247406
H     -0.29901995     1.64941096    -1.44475071
H     -0.80317188     2.06001005     0.19733945
H     -0.94542396    -0.46436019    -0.28218424
H      1.23765807    -1.77447893    -0.44264982
H      2.15291492    -0.19238162    -0.33561752
H      1.85355847     1.19721059     1.61544414
H      0.32586730     2.01057162     3.38496620
H     -0.58452110     0.46710572     3.31470990
H      1.92754943    -1.39604743     3.22288887
H      3.14398822    -0.07833315     3.28494599
      19
Molecule      17820 -1769.46124086   CC1NC1C1CCO1
C      0.25606355     1.57137746    -0.21595558
C      0.15180554     0.08688198     0.04054769
N      1.40278135    -0.69583035     0.10174874
C      0.55166397    -0.60937485     1.29649623
C      1.14399993     0.01708486     2.53769762
C      2.37969186    -0.71524762     3.12143272
C      3.13492225     0.57692204     2.75823105
O      1.91885925     1.21490092     2.31481889
H      1.10981461     1.99467896     0.31063627
H      0.36478931     1.75941321    -1.28999198
H     -0.65300350     2.08191620     0.12149225
H     -0.67773316    -0.39121378    -0.48257492
H      1.28889998    -1.59496102    -0.35738811
H     -0.04306330    -1.48912022     1.55249347
H      0.33760746     0.20693599     3.25998882
H      2.32415186    -0.93826995     4.18784081
H      2.68481612    -1.60700447     2.57234908
H      3.59516578     1.12042469     3.59169867
H      3.85905147     0.47927239     1.94198621
      20
Molecule      17821 -1895.69543822   CC1OC1C1CCC1
C      0.06217772     1.53608321    -0.34325675
C     -0.03858958     0.07185984     0.00185129
O      1.16930419    -0.69613394    -0.01019943
C      0.47652642    -0.54635627     1.23790356
C      1.17751156     0.18163891     2.34713617
C      0.35553434     0.53958400     3.62109069
C      1.59225275     0.16295099     4.48026396
C      2.14735454    -0.62427427     3.26303676
H      0.89962760     2.01861255     0.16398071
H      0.20551630     1.65882325    -1.42204110
H     -0.86166229     2.05673879    -0.06817481
H     -0.87783754    -0.43923454    -0.47661625
H     -0.02328344    -1.46300050     1.56602368
H      1.68614285     1.06619412     1.95638236
H     -0.04160641     1.55445868     3.69987144
H     -0.46837849    -0.16645426     3.77108191
H      2.20555042     1.03906901     4.70976955
H      1.41778603    -0.38876917     5.40671172
H      1.86432881    -1.68133286     3.30291325
H      3.21598036    -0.55974841     3.04752176
      18
Molecule      17822 -1707.57437450   CC1OC1C1CCO1
C      0.28502910     1.55890324    -0.20920180
C      0.15130845     0.08493097     0.07284962
O      1.35278995    -0.70089658     0.16459211
C      0.52626494    -0.59792252     1.32339940
C      1.13520699     0.01122789     2.56252302
C      2.40027940    -0.72004272     3.08358277
C      3.12261901     0.59671518     2.74143176
O      1.88141844     1.22850898     2.35820684
H      1.06754775     2.00561509     0.40121057
H      0.51382665     1.71302163    -1.26938992
H     -0.66432208     2.06461675     0.00049060
H     -0.62709214    -0.41283034    -0.51172849
H     -0.01945792    -1.51663132     1.56581108
H      0.34163275     0.15498964     3.30921179
H      2.37921909    -0.97714590     4.14318052
H      2.70212875    -1.58877560     2.49764351
H      3.59989526     1.12034789     3.57741113
H      3.82234204     0.53995983     1.90032665
      18
Molecule      17823 -1704.53660116   CC1OC1C1COC1
C      0.01219390     1.48848994    -0.34566923
C     -0.07123146     0.03912392     0.06018503
O      1.13693362    -0.72935392     0.02863530
C      0.49546411    -0.53374820     1.29520766
C      1.24965060     0.23822861     2.33959598
C      0.49929556     0.50786750     3.66678597
O      1.46065701    -0.24913554     4.42530811
C      2.21018004    -0.58005415     3.23820001
H      0.87600627     1.98905504     0.09569239
H      0.09849636     1.56752668    -1.43434679
H     -0.89570848     2.02189912    -0.04360457
H     -0.92836971    -0.49137121    -0.36127594
H      0.01318106    -1.43599501     1.68255359
H      1.71653227     1.12250170     1.90649517
H      0.45272166     1.55654818     3.98422591
H     -0.50871305     0.07523836     3.72992230
H      2.22218354    -1.66072788     3.04537052
H      3.24300451    -0.21623979     3.28802599
      21
Molecule      17824 -1950.21220587   CN1CC1C1CCC1
C      2.97383382    -0.75303127     0.41366702
N      1.63143985    -1.31001727     0.48418586
C      1.35945670    -2.29480838     1.52311171
C      0.73736152    -0.93804215     1.58523354
C      1.09310276     0.04288943     2.67035145
C      0.80255323     1.55734050     2.44301752
C      0.32737565     1.65142301     3.91711787
C      0.16363892     0.10777539     3.91968975
H      3.49678218    -0.68079723     1.38015167
H      3.57842357    -1.38654021    -0.24367733
H      2.93039642     0.24766398    -0.02863352
H      0.78246710    -3.16636849     1.22336718
H      2.14994521    -2.50307679     2.24518784
H     -0.30011436    -0.84944821     1.25766871
H      2.12849759    -0.09343232     2.99535092
H      1.63260296     2.19341696     2.12545858
H     -0.02736740     1.69529791     1.74202026
H      1.13319878     1.97357631     4.58315147
H     -0.55732533     2.25622979     4.12876034
H     -0.85918121    -0.18885767     3.66427759
H      0.47124490    -0.44501470     4.81065572
      19
Molecule      17825 -1761.55713159   CN1CC1C1CCO1
C     -0.37860531     1.33914465    -0.15278233
N      0.04727188    -0.04158659     0.03270518
C      1.44321908    -0.36741309    -0.21716510
C      0.89255668    -0.41542858     1.16925540
C      1.36238268     0.56017077     2.21431551
C      0.53182530     0.69105878     3.51459437
C      1.83494054     0.27180965     4.22006548
O      2.49177756     0.03179710     2.95684030
H      0.40350664     2.09381858     0.02248748
H     -0.72596979     1.45611841    -1.18446001
H     -1.22170759     1.55408225     0.51196603
H      1.63479823    -1.28347868    -0.76962773
H      2.12575302     0.45208185    -0.44399999
H      0.64176599    -1.39039216     1.58731385
H      1.62126428     1.52632516     1.76387188
H      0.14632368     1.68511028     3.74518261
H     -0.27811562    -0.03732939     3.59201351
H      2.32951615     1.06836426     4.79113154
H      1.79386871    -0.63235511     4.83792220
      19
Molecule      17826 -1759.13180749   CN1CC1C1COC1
C     -0.52205967     1.25027284     0.10715502
N      0.05340162    -0.08598783     0.07089225
C      1.37117514    -0.24378339    -0.52832910
C      1.17982177    -0.43028856     0.94168437
C      1.79539472     0.51870399     1.93539989
C      1.25754851     0.49872125     3.38802127
O      2.56693050     0.21579326     3.91983135
C      3.12120410     0.06892144     2.59798906
H      0.21062433     2.06855830     0.18722923
H     -1.09281015     1.40612865    -0.81383707
H     -1.21658589     1.32558686     0.95031886
H      1.50286500    -1.09681682    -1.18922972
H      1.89792884     0.65795396    -0.84285036
H      1.11637554    -1.45393211     1.31411807
H      1.86426314     1.52962019     1.53131534
H      0.84946633     1.43965892     3.77521723
H      0.54510213    -0.31142576     3.59716911
H      3.40594098    -0.97089167     2.38466447
H      3.99283556     0.71451485     2.43988657
      20
Molecule      17827 -1892.87352813   OC1CC1C1CCC1
O     -0.03832770     1.51128201     0.22918955
C      0.02061233     0.12118016     0.07387904
C     -0.50195756    -0.77201118     1.17031780
C     -1.28487281    -0.59748388    -0.12133788
C     -2.59043687     0.14792190    -0.12857241
C     -3.20437039     0.58199249    -1.49209656
C     -4.60674133     0.22894255    -0.92820557
C     -3.90797206    -0.63147703     0.15903284
H      0.60859391     1.76098287     0.89687219
H      0.87781372    -0.23221590    -0.49963564
H     -0.00333435    -1.71484074     1.36818449
H     -0.90072623    -0.27469252     2.04912698
H     -1.24996479    -1.43919852    -0.81018342
H     -2.51673723     1.01746095     0.53001869
H     -3.02120213     1.60559704    -1.82679804
H     -2.91022799    -0.10366408    -2.29419883
H     -5.09974846     1.10421021    -0.49500739
H     -5.31364396    -0.27036307    -1.59507923
H     -3.82326581    -1.67862813    -0.15074387
H     -4.30692963    -0.60370310     1.17638816
      18
Molecule      17828 -1707.20539893   OC1CC1C1CCO1
O     -0.02768175     1.42463379     0.46850165
C     -0.03323007     0.05330573     0.23271088
C     -0.66447653    -0.92688612     1.18963070
C     -1.27816057    -0.69700206    -0.18374951
C     -2.59845444     0.01549110    -0.32167080
C     -3.87379412    -0.67114291     0.22758350
C     -3.99942297     0.57192436     1.12893873
O     -2.75662245     1.11355727     0.62541889
H     -0.91162151     1.67171998     0.77617447
H      0.89974243    -0.24216306    -0.23756532
H     -0.17257677    -1.87145840     1.39611360
H     -1.18859150    -0.49298642     2.03558713
H     -1.14957307    -1.48405238    -0.92380771
H     -2.71303631     0.39285417    -1.34670085
H     -4.68000560    -0.82516933    -0.49049836
H     -3.67560502    -1.60107345     0.76250648
H     -4.84226318     1.23602605     0.90469768
H     -3.95905823     0.39780247     2.20976255
      18
Molecule      17829 -1702.32400278   OC1CC1C1COC1
O     -0.00574650     1.46314732     0.18570242
C      0.00354229     0.06969850     0.06131533
C     -0.52304840    -0.78041199     1.18963148
C     -1.33285307    -0.60246923    -0.08491195
C     -2.60219883     0.20233346    -0.07174190
C     -3.24313595     0.57001755    -1.43157348
O     -4.49673029    -0.03750338    -1.05698872
C     -3.93534793    -0.54668380     0.16900614
H      0.67759069     1.70997083     0.81730633
H      0.82970303    -0.32751730    -0.52831620
H     -0.05800556    -1.73924194     1.39092751
H     -0.87581551    -0.25090805     2.06908473
H     -1.35264465    -1.45797134    -0.75652427
H     -2.48410666     1.07336826     0.57358347
H     -3.35039938     1.63810697    -1.65199195
H     -2.78911639     0.07186680    -2.29996001
H     -3.85111943    -1.64276181     0.15897342
H     -4.52015541    -0.24537819     1.04641321
      18
Molecule      17830 -1778.95294909   CC(=O)C1C2CCC12
C     -0.09159785     1.50800018     0.05064863
C      0.11472964     0.00347698    -0.03738725
O      1.22900872    -0.47446762    -0.10722140
C     -1.13947436    -0.81021975    -0.03050212
C     -1.38559526    -2.07263184    -0.84707972
C     -0.13548211    -2.95588896    -0.96751685
C     -0.07323410    -3.03851907     0.59204658
C     -1.32526655    -2.15277261     0.66521186
H      0.87334406     2.01574488     0.03932359
H     -0.70420492     1.85767372    -0.78855576
H     -0.63461619     1.76451131     0.96778793
H     -2.03987050    -0.20447405     0.03751429
H     -2.24872718    -2.10694785    -1.50212305
H     -0.37053407    -3.92112546    -1.42206237
H      0.72762144    -2.51772273    -1.46841329
H     -0.27548529    -4.04730332     0.95945451
H      0.82878273    -2.65200834     1.06618611
H     -2.13371971    -2.25976142     1.37950306
      17
Molecule      17831 -1650.89897428   CC(=O)C1C2CCN12
C      0.03942158     1.40733256     0.73821394
C      0.01311326     0.26177868    -0.25940221
O      0.98477923    -0.01272461    -0.93384899
C     -1.29362453    -0.47070057    -0.33027367
C     -1.93807623    -0.95653724    -1.58748803
C     -0.94902942    -1.46932770    -2.63207498
C     -0.44971514    -2.43457683    -1.52969948
N     -1.48537872    -1.93583121    -0.54283497
H      0.99501109     1.92844657     0.67515204
H     -0.78144076     2.10732851     0.54463695
H     -0.10470902     1.02286106     1.75485026
H     -2.00940531    -0.13099426     0.41437474
H     -2.99065764    -0.74837678    -1.75971204
H     -1.44855863    -1.97929661    -3.45790489
H     -0.23161804    -0.74821760    -3.02453076
H     -0.66653393    -3.48487110    -1.73377944
H      0.58148023    -2.32200446    -1.20010721
      16
Molecule      17832 -1585.23638344   CC(=O)C1C2COC12
C      0.03396619     1.34595112     0.44454207
C      0.20233950    -0.12798136     0.11241090
O      1.29799614    -0.62647607    -0.03117715
C     -1.07112736    -0.90413354     0.00501398
C     -1.22846351    -2.30276131    -0.57601083
C     -0.06233425    -3.20317945    -0.15942752
O     -0.26930924    -2.86296530     1.24534067
C     -1.40521301    -2.09839109     0.89918349
H      1.01298444     1.80953517     0.56924210
H     -0.51269729     1.85493397    -0.35819506
H     -0.55591712     1.46887543     1.35982400
H     -1.95727288    -0.29406546    -0.15616279
H     -1.94896890    -2.51264065    -1.35493318
H     -0.28229698    -4.26397763    -0.31770029
H      0.93714147    -2.94303879    -0.50399503
H     -2.25960704    -2.11105493     1.56676055
      17
Molecule      17833 -1660.80483876   CC(=O)N1C2CCC12
C     -0.07871057     1.44899757     0.03462611
C     -0.02396302    -0.06776971    -0.00546593
O      0.92756649    -0.70822533     0.38601401
N     -1.13162009    -0.66469101    -0.60729468
C     -2.48775329    -0.62309464    -0.06184165
C     -3.43281679    -1.11711814    -1.16533145
C     -2.61061412    -2.45670246    -1.21898943
C     -1.69659220    -1.90639929    -0.11438413
H      0.93781930     1.84323088     0.00237578
H     -0.67207310     1.85632679    -0.78666687
H     -0.53455632     1.77313142     0.97741757
H     -2.71459432     0.01027934     0.78775028
H     -4.45324318    -1.27223427    -0.80889324
H     -3.45176829    -0.50972952    -2.07288887
H     -3.20064600    -3.31471620    -0.89111089
H     -2.11215380    -2.69465423    -2.16097170
H     -1.18402660    -2.43920834     0.67613036
      17
Molecule      17834 -1673.38389357   NC(=O)C1C2CCC12
N     -0.03066937     1.30862024     0.26045887
C      0.08293804     0.07642608    -0.33017965
O      1.13263714    -0.29073417    -0.83047931
C     -1.17124229    -0.74383837    -0.27245055
C     -1.68534520    -1.63062272    -1.39212064
C     -0.55657477    -2.34923699    -2.14643670
C     -0.08894667    -2.98558121    -0.79774446
C     -1.22804753    -2.24730661    -0.07897682
H      0.74965797     1.93857084     0.16731203
H     -0.91688898     1.68734241     0.54397693
H     -1.99042029    -0.25150301     0.24742333
H     -2.69207963    -1.47713545    -1.76432896
H     -0.95064725    -3.09542517    -2.84029664
H      0.16573235    -1.71548954    -2.66051397
H     -0.24045577    -4.06740722    -0.77912926
H      0.92424060    -2.74967227    -0.47434432
H     -1.82310732    -2.64912563     0.73339238
      16
Molecule      17835 -1545.64618353   NC(=O)C1C2CCN12
N      0.03161019     1.23999143     0.70046784
C     -0.04493383     0.35791759    -0.34311053
O      0.85831208     0.24681733    -1.15442359
C     -1.33973268    -0.40722612    -0.38073310
C     -1.99992867    -0.92554699    -1.60604051
C     -1.03204892    -1.40393313    -2.68655134
C     -0.42935246    -2.32101462    -1.59503566
N     -1.45603253    -1.88060901    -0.56956640
H      0.90402242     1.72658418     0.83032878
H     -0.62334081     1.22547953     1.46240302
H     -2.04465283    -0.10027690     0.38936268
H     -3.06882642    -0.78057672    -1.73879275
H     -1.54411835    -1.95932272    -3.47477889
H     -0.37659240    -0.65197695    -3.12353277
H     -0.57759194    -3.38662350    -1.77924471
H      0.60427710    -2.13054041    -1.30930939
      15
Molecule      17836 -1482.05625647   NC(=O)C1C2COC12
N      0.54814214     0.36778495     0.83304518
C     -0.02189177     0.02948674    -0.35775260
O      0.31595861     0.51675863    -1.42058417
C     -1.11922787    -1.00980307    -0.30747067
C     -0.98647900    -2.47149511     0.12333639
C     -0.19149901    -2.58747974     1.41687094
O     -1.03152865    -1.58010132     2.06311924
C     -1.86414049    -1.51914571     0.89317772
H      1.21574799     1.12156560     0.82520251
H      0.14387209     0.04505183     1.70041899
H     -1.74655251    -0.92919494    -1.19036045
H     -1.23511363    -3.28512653    -0.54326361
H     -0.32023478    -3.55175789     1.91790508
H      0.86411249    -2.30026087     1.40579658
H     -2.93407319    -1.44190695     1.04696081
      16
Molecule      17837 -1552.56949551   NC(=O)N1C2CCC12
N     -0.09631352     1.30955217     0.03662560
C     -0.05366324    -0.06605463     0.01288901
O      0.84305002    -0.71805608     0.50547251
N     -1.15424014    -0.61924737    -0.68203091
C     -2.45880616    -0.69059763     0.01253518
C     -3.48825367    -1.13564608    -1.03243921
C     -2.62264870    -2.42660543    -1.27329049
C     -1.63363278    -1.91928791    -0.21573981
H      0.77081188     1.75832565     0.28549728
H     -0.65901191     1.77418006    -0.65763057
H     -2.61128548    -0.11537726     0.91763173
H     -4.46232792    -1.36478601    -0.59482882
H     -3.61977633    -0.46114081    -1.88180440
H     -3.14327961    -3.33569569    -0.96602369
H     -2.20687865    -2.56293707    -2.27392777
H     -1.01547315    -2.47871643     0.47330786
      22
Molecule      17839 -2078.35779706   CC(C)C1C2CCC12
C      0.04238876     1.36226130    -0.27305023
C      0.09102670    -0.11468378     0.14449423
C      0.70595859    -0.28106999     1.54172415
C     -1.29949730    -0.72778131     0.09776018
C     -2.02153318    -1.19626051    -1.13776585
C     -1.07767364    -1.89191236    -2.12950989
C     -0.66893990    -2.90431681    -1.01147164
C     -1.61902120    -2.19309201    -0.03685299
H      1.04157349     1.81077463    -0.26631751
H     -0.37458198     1.47600037    -1.27875344
H     -0.58565988     1.94202088     0.41427207
H      0.73633418    -0.64143707    -0.56845712
H      0.76106283    -1.33642514     1.82708225
H      1.71789158     0.13587199     1.58332454
H      0.10310432     0.23629014     2.29795401
H     -1.98446706    -0.23796438     0.79169024
H     -3.00954236    -0.82655389    -1.38754273
H     -1.61621350    -2.38185139    -2.94366938
H     -0.28392042    -1.27776789    -2.56729410
H     -0.99514373    -3.92023733    -1.24475006
H      0.38819488    -2.94254638    -0.72885306
H     -2.25301920    -2.70009952     0.68163383
      20
Molecule      17840 -1886.17925712   CC(C)C1C2COC12
C      0.00638237     1.66498847     0.26799395
C     -0.02689507     0.15896586    -0.02703521
C      0.76974573    -0.63610005     1.01783855
C     -1.45466170    -0.35208954    -0.10242895
C     -2.42080333    -0.11516748    -1.25351083
C     -1.70574378    -0.29246268    -2.58929968
O     -1.15547080    -1.57231693    -2.17648575
C     -1.89452971    -1.50475532    -0.95079168
H      1.03464741     2.04140559     0.28680370
H     -0.54786862     2.23073237    -0.48775996
H     -0.44408664     1.88480728     1.24358692
H      0.44195653    -0.01671745    -1.00165032
H      0.76683909    -1.70554016     0.78588661
H      1.81142842    -0.30093188     1.05675539
H      0.34288120    -0.50800126     2.02010966
H     -1.98324710    -0.33048863     0.85159057
H     -3.40774155     0.30763444    -1.12192437
H     -2.39385238    -0.42993541    -3.43102733
H     -0.92799035     0.42956965    -2.86494619
H     -2.36933157    -2.41566744    -0.60307330
      20
Molecule      17841 -1891.77350404   CC(O)C1C2CCC12
C      0.00694605     1.47378678    -0.09600249
C      0.03965890    -0.04107621     0.12075464
O      0.68416589    -0.37399604     1.35192401
C     -1.34964366    -0.64585507     0.04114930
C     -1.99698426    -1.22488073    -1.19252089
C     -0.99000596    -1.98537036    -2.06739592
C     -0.61932968    -2.88192866    -0.84068120
C     -1.64727261    -2.11924728     0.00596510
H      1.01418693     1.89190916    -0.01924677
H     -0.40333333     1.72023313    -1.08093619
H     -0.62272330     1.96028189     0.65958369
H      0.68420742    -0.48701947    -0.64260553
H      0.09452440    -0.11394950     2.06808341
H     -2.07261144    -0.10112635     0.65124922
H     -2.96853681    -0.88001982    -1.52747084
H     -1.48291610    -2.56061416    -2.85427095
H     -0.18861797    -1.39849033    -2.52801255
H     -0.89497329    -3.92626659    -1.00055599
H      0.41393926    -2.84652069    -0.48372689
H     -2.31201339    -2.57300684     0.73178030
      19
Molecule      17842 -1765.21237425   CC(O)C1C2CCN12
C      0.48552502     0.42706373    -1.41448108
C      0.02273949     0.08290525     0.00338004
O      0.11732203     1.21268061     0.87133919
C     -1.38678679    -0.48296337    -0.01531622
C     -1.76391239    -1.90241920     0.16554300
C     -0.86305590    -2.63705977     1.15712612
C     -1.19179076    -1.49804508     2.15526494
N     -2.15714652    -0.84729564     1.19261213
H      1.49336860     0.84881204    -1.38781501
H      0.49275086    -0.46292805    -2.05279473
H     -0.18238510     1.16620835    -1.87225606
H      0.72226717    -0.64315126     0.42790072
H     -0.64532325     1.77794692     0.70654299
H     -2.04054175     0.05677682    -0.70276437
H     -2.50252992    -2.38035489    -0.47162646
H     -1.28299761    -3.59564963     1.46704918
H      0.17943390    -2.79590690     0.86452382
H     -1.73882420    -1.83702516     3.03663091
H     -0.38097886    -0.83770907     2.47041045
      18
Molecule      17843 -1700.58266400   CC(O)C1C2COC12
C     -0.11765675     1.54800090     0.23963731
C      0.05900821     0.05336641    -0.05873036
O      1.00893219    -0.52611232     0.82295278
C     -1.29629072    -0.65085034    -0.05742449
C     -1.60315571    -2.13871442    -0.01849694
C     -0.74310553    -2.86700259     1.00990532
O     -1.06431616    -1.87511818     2.03664457
C     -1.98836913    -1.23195452     1.13549108
H      0.85874968     2.03906035     0.24538029
H     -0.74891910     2.03643116    -0.51105838
H     -0.58178090     1.69243796     1.22166218
H      0.49305711    -0.05119511    -1.06277352
H      0.53676769    -0.75184832     1.63663383
H     -2.01222610    -0.14543858    -0.70572287
H     -2.22483437    -2.62120368    -0.76078103
H     -1.15769140    -3.83837881     1.29901992
H      0.33101911    -2.93993844     0.82982088
H     -2.94086723    -0.92062000     1.54977598
      20
Molecule      17844 -1926.10266456   C1CC2(C1)C1CC2C1
C      0.08097013     1.43512725    -0.48678805
C      1.40086610     1.65704152     0.30255352
C      1.31416847     0.18740514     0.78714393
C     -0.15943831     0.12365106     0.31112513
C      2.37131016    -0.89047498     0.39652239
C      3.28505814    -0.28184173     1.49982450
C      1.86413135    -0.36469860     2.13098846
C      1.75306172    -1.78741248     1.50824059
H     -0.68209956     2.21205740    -0.40322393
H      0.26261813     1.24435997    -1.54779774
H      2.28209993     1.94783934    -0.27562056
H      1.27914361     2.37171381     1.12335283
H     -0.86728816     0.26230621     1.13514435
H     -0.46873696    -0.75554789    -0.26050870
H      2.66268653    -1.19260185    -0.61176259
H      4.04289675    -0.94727717     1.92282372
H      3.69076415     0.71562077     1.31661813
H      1.56744008    -0.05718083     3.13618126
H      0.74768945    -2.17668832     1.33278604
H      2.40757741    -2.55438860     1.93180741
      18
Molecule      17845 -1731.32435289   C1CC2(C1)C1CC2O1
C     -0.06569868     1.56390750    -0.14817259
C      1.48220702     1.59305432     0.01008557
C      1.40187752     0.15748464     0.58069311
C     -0.04252416     0.02179770     0.06237083
C      2.46861522    -0.95999860     0.54337686
C      3.27658220    -0.22651942     1.63970606
C      1.78049992    -0.24197796     2.03070692
O      1.71289396    -1.66303359     1.61257182
H     -0.57191875     2.08508906     0.66857229
H     -0.47094865     1.92996192    -1.09361742
H      1.99801976     1.62396005    -0.95495554
H      1.90757006     2.36940887     0.65143831
H     -0.77497342    -0.41042812     0.74650221
H     -0.09011383    -0.52718427    -0.88319226
H      2.81960425    -1.55791539    -0.29936942
H      3.91627964    -0.86880763     2.24594309
H      3.74026800     0.73111375     1.39127760
H      1.30342614     0.02673726     2.97472742
      18
Molecule      17846 -1742.71176722   C1CC2(O1)C1CC2C1
C     -0.02503173     1.38184008    -0.30546569
C      1.43956641     1.55852096     0.13577891
C      1.27051509     0.15188226     0.73781728
O     -0.09121592     0.06923935     0.28916710
C      2.22002910    -1.05588280     0.54450003
C      3.09751250    -0.41214405     1.65765078
C      1.63540278    -0.28681189     2.17727553
C      1.41496349    -1.75120686     1.68592881
H     -0.74702724     2.07085885     0.14824390
H     -0.19701394     1.34733941    -1.38764403
H      2.16787675     1.63606807    -0.67384359
H      1.61940047     2.35748847     0.85775505
H      2.55433384    -1.49189355    -0.39824962
H      3.73810336    -1.10159188     2.21176300
H      3.62631701     0.51243721     1.41149639
H      1.29721947     0.16182939     3.11268719
H      0.39000290    -2.04278724     1.45627486
H      1.94778013    -2.52703198     2.24213757
      16
Molecule      17847 -1544.70303680   C1CC2(O1)C1CC2O1
C     -0.03850587     1.39335176    -0.30672899
C      1.42957569     1.58902988     0.11841789
C      1.27281157     0.18298984     0.72131534
O     -0.07829810     0.07918461     0.29437123
C      2.22419397    -1.03166163     0.57936088
C      3.14202440    -0.39707258     1.65067341
C      1.67629837    -0.30306858     2.13609534
O      1.46611094    -1.69400402     1.66783032
H     -0.76431198     2.07243722     0.15444442
H     -0.22203670     1.35133993    -1.38616639
H      2.15020785     1.67006056    -0.69730749
H      1.60952680     2.38900093     0.83879907
H      2.47625836    -1.62761699    -0.29824225
H      3.74438436    -1.11924006     2.20066852
H      3.68236144     0.52244994     1.41048535
H      1.27565931    -0.03105493     3.11302078
      18
Molecule      17848 -1735.71189909   O1CC2(C1)C1CC2C1
O      0.04683079     1.36912823    -0.43940294
C      1.38222450     1.51713568     0.08636342
C      1.33198636     0.10330645     0.68953400
C     -0.08389495     0.03457671     0.09303841
C      2.42898693    -0.98218562     0.54373655
C      3.20481267    -0.23239915     1.66726797
C      1.72162934    -0.27547877     2.14131333
C      1.69297216    -1.76119283     1.67415171
H      2.12142343     1.67645508    -0.71029999
H      1.45114405     2.34614817     0.80362072
H     -0.90884914    -0.04030844     0.81436558
H     -0.23854002    -0.70997099    -0.69955501
H      2.83256211    -1.38547510    -0.38665068
H      3.91629152    -0.82774333     2.24564596
H      3.61866228     0.74784094     1.41688694
H      1.30599974     0.13968413     3.06111084
H      0.71629447    -2.18707207     1.43010177
H      2.29881759    -2.46335470     2.25301079
      16
Molecule      17849 -1540.02118865   O1CC2(C1)C1CC2O1
O      0.01698884     1.36544428    -0.44360822
C      1.35365239     1.55773570     0.06071809
C      1.34879528     0.14843169     0.67185346
C     -0.06598575     0.02702607     0.10251669
C      2.43156960    -0.94580522     0.57033515
C      3.24851035    -0.23073017     1.67215687
C      1.76135426    -0.28260304     2.09454506
O      1.70668823    -1.69286888     1.63039074
H      2.07986328     1.73033684    -0.74477219
H      1.41191939     2.39103326     0.77360939
H     -0.87274272    -0.06901743     0.83914714
H     -0.20520649    -0.72980802    -0.67883998
H      2.77092404    -1.50720750    -0.30108500
H      3.91189197    -0.87853429     2.24572275
H      3.68973755     0.74283273     1.44256079
H      1.29618552    -0.04789939     3.05279306
      17
Molecule      17850 -1602.23749749   C1C2CN1C21COC1
C     -0.07731747     1.53229893     0.05251405
C      1.44437283     1.27514746     0.09200254
C      1.07469007     0.12725854     1.05580341
N     -0.01510395    -0.00705289    -0.02781938
C      1.14039600     0.24162279    -1.00634598
C      0.88029388     0.50375041    -2.49490032
O      1.79035185    -0.55256373    -2.86485569
C      2.03629328    -0.90615934    -1.48813657
H     -0.55937771     1.89657967     0.96341984
H     -0.50596735     2.00267609    -0.83601895
H      2.27028577     1.99270768     0.14855924
H      1.74041186    -0.73711003     1.12036452
H      0.67460243     0.39156103     2.03809979
H     -0.14725463     0.29969300    -2.82265611
H      1.19995935     1.47915530    -2.88355764
H      3.10054455    -0.83888484    -1.22833188
H      1.66438953    -1.90987104    -1.24488944
      20
Molecule      17851 -1938.57567027   C1CC2(C1)C1CCC21
C      0.05668032     1.51247942    -0.13206020
C      1.59111018     1.51382588     0.13770224
C      1.44820634     0.07985740     0.67823910
C      0.02094269    -0.02418588     0.11595927
C      2.41978031    -1.05297624     0.75917649
C      3.80849175    -0.54473130     1.16870909
C      3.18727781     0.06247762     2.47033167
C      1.80864575    -0.44779776     2.03566193
H     -0.49875443     2.06885359     0.62684321
H     -0.26699506     1.85547578    -1.11701339
H      2.18378171     1.56566359    -0.78148836
H      1.96411469     2.27263387     0.83103603
H     -0.75303113    -0.39725512     0.79292727
H     -0.02844420    -0.60123632    -0.81338171
H      2.21175894    -2.00602557     0.28447496
H      4.51492777    -1.34894973     1.38560556
H      4.28470454     0.15625544     0.47465961
H      3.55948663    -0.43077159     3.37104202
H      3.28120097     1.14531436     2.60677109
H      1.05243365    -0.85968338     2.69556021
      18
Molecule      17852 -1745.63596134   C1CC2(C1)C1COC21
C      0.03918840     1.52369218    -0.09534683
C      1.58465083     1.51233061     0.11198194
C      1.44571212     0.07585828     0.62701507
C      0.01100453    -0.02372815     0.09140930
C      2.42576135    -1.06533506     0.73505029
C      3.75090326    -0.53300989     1.27273800
O      3.08713561     0.12123694     2.39026137
C      1.83275279    -0.42717751     1.97752143
H     -0.48184541     2.04595412     0.71045026
H     -0.32609057     1.90598445    -1.05053878
H      2.13603272     1.57708331    -0.83178803
H      2.00361025     2.23535885     0.81512920
H     -0.74738473    -0.43308721     0.76530015
H     -0.04827791    -0.56006689    -0.86131554
H      2.26071916    -2.03605074     0.28520886
H      4.42604361    -1.31533933     1.63719799
H      4.30748413     0.17467510     0.64655666
H      1.15224518    -0.78070983     2.74544954
      18
Molecule      17853 -1749.75305097   C1CC2(O1)C1CCC21
C      0.06605951     1.31635439    -0.27405512
C      1.51307130     1.52098034     0.22296872
C      1.32362395     0.13118907     0.83210041
O     -0.01424316     0.00897606     0.33954211
C      2.17327121    -1.09372130     0.86382110
C      3.60552960    -0.73967590     1.27443870
C      3.06134632    -0.08847004     2.59078324
C      1.63281973    -0.44705737     2.17124364
H     -0.68085539     2.00295998     0.14024196
H     -0.06006957     1.26014777    -1.36120138
H      2.27194692     1.59198937    -0.55871937
H      1.65257378     2.33297309     0.93933380
H      1.84788617    -1.99484311     0.35736014
H      4.22154479    -1.61872041     1.47496729
H      4.15466030    -0.08414070     0.58931108
H      3.39178337    -0.62574222     3.48215998
H      3.26709998     0.97792845     2.73616510
H      0.82988175    -0.77677577     2.82007047
      16
Molecule      17854 -1555.30480928   C1CC2(O1)C1COC21
C      0.05155381     1.34489935    -0.23857470
C      1.52161512     1.51473195     0.20737087
C      1.32866003     0.11778577     0.78155741
O     -0.00446357    -0.00505690     0.29165146
C      2.18208964    -1.12221424     0.82592096
C      3.56043454    -0.74955266     1.35262522
O      2.98792728    -0.05557289     2.49843814
C      1.67342250    -0.46162755     2.10916669
H     -0.67059796     2.00098202     0.25968468
H     -0.13041741     1.35718651    -1.31807775
H      2.24466933     1.58826778    -0.60749455
H      1.71695510     2.29699732     0.94159357
H      1.89016598    -2.04068692     0.33462862
H      4.15565439    -1.60800931     1.68428814
H      4.18055635    -0.08828048     0.73495346
H      0.96528232    -0.76470021     2.87242304
      18
Molecule      17855 -1747.32709936   C1CC2C1C21COC1
C     -0.06444960     1.46014193    -0.12169799
C      1.49960538     1.50950164    -0.06245288
C      1.52870500    -0.01472411     0.10696165
C     -0.01025821    -0.06330914     0.04857590
C      0.82136709    -0.67615231    -1.02990794
C      0.87081706    -0.43046117    -2.53779820
O      0.92508596    -1.85435764    -2.78316862
C      0.88136604    -2.16256640    -1.37406130
H     -0.52304402     1.96853207     0.72883288
H     -0.53955938     1.82498804    -1.03847900
H      2.01874168     1.90568953    -0.94158092
H      1.85967599     2.04375265     0.81907690
H      2.21057166    -0.56910100     0.74256601
H     -0.70200238    -0.66106004     0.63205914
H     -0.02233328     0.02750857    -2.98317516
H      1.76448763     0.08392760    -2.91538369
H      1.78079713    -2.69905573    -1.04265805
H     -0.00497355    -2.75544786    -1.11039839
      17
Molecule      17856 -1622.34478340   C1CN2C1C21COC1
C     -0.06797380     1.49043425    -0.12620165
C      1.47746532     1.46589804     0.01125989
N      1.50696005    -0.02879551     0.22255596
C     -0.00900753    -0.02914524    -0.00479879
C      0.91953987    -0.61152462    -0.98097897
C      1.18787780    -0.30829965    -2.45429089
O      1.27185572    -1.72070237    -2.74065876
C      1.10099701    -2.07832411    -1.34963480
H     -0.55649382     1.96975687     0.72364246
H     -0.49918701     1.89066810    -1.04919451
H      2.06327039     1.79805995    -0.85207529
H      1.85005474     1.97148395     0.90333478
H     -0.67407345    -0.64484342     0.59410693
H      0.37998858     0.17986303    -3.01396517
H      2.13452082     0.20931374    -2.66063251
H      1.99764749    -2.54457037    -0.92388097
H      0.23548113    -2.73457347    -1.19752963
      16
Molecule      17857 -1553.26226596   C1OC2C1C21COC1
C     -0.02779812     1.44247767    -0.10558712
O      1.42690339     1.46692517    -0.15738679
C      1.46997924     0.05810735     0.08380508
C     -0.04300803    -0.07508638     0.04835908
C      0.81746533    -0.68180021    -1.02840260
C      0.89816332    -0.45628267    -2.53316589
O      1.08415893    -1.87701277    -2.74607204
C      0.96170073    -2.16898813    -1.33841246
H     -0.38528280     1.97673881     0.78119084
H     -0.48498967     1.86988884    -1.00576966
H      2.24043355    -0.32715407     0.74341192
H     -0.72400229    -0.65401202     0.65891863
H     -0.01760457    -0.08879563    -3.01492812
H      1.75412963     0.13309761    -2.88124114
H      1.85519287    -2.66655474    -0.93859772
H      0.08046596    -2.78851476    -1.12278612
      20
Molecule      17858 -1922.47063975   CC1CC11C2CC1C2
C     -0.05630594     1.53560557    -0.03966148
C      0.00341787     0.02387633     0.02190503
C      1.33763592    -0.69476891    -0.20731051
C      0.69094368    -0.68538420     1.13601810
C      1.18329046    -0.23471232     2.52783253
C     -0.20296924    -0.70156673     3.07025864
C      0.25576254    -1.82007107     2.08429513
C      1.67075133    -1.70303597     2.72995154
H      0.83960178     1.98190241     0.40466938
H     -0.12490165     1.88995364    -1.07442564
H     -0.92372171     1.92649556     0.50418144
H     -0.86580611    -0.47796913    -0.39974834
H      1.33364020    -1.61062178    -0.79098234
H      2.21325973    -0.07147348    -0.36837526
H      1.72008869     0.68044657     2.78144034
H     -0.24156479    -0.97475486     4.12872709
H     -1.07236842    -0.11080700     2.77234791
H     -0.28077039    -2.73314534     1.82140463
H      2.51676253    -2.02705970     2.11959100
H      1.76097085    -2.04406080     3.76535754
      18
Molecule      17859 -1726.12982950   CC1CC11C2CC1O2
C     -0.05469978     1.55420313    -0.06806278
C     -0.00272697     0.04197857    -0.01227266
C      1.32738279    -0.68872083    -0.20980970
C      0.66100364    -0.66929364     1.11727474
C      1.14594976    -0.27730661     2.52226887
C     -0.23290598    -0.69881446     3.09135870
C      0.25968439    -1.78065272     2.09660643
O      1.60902153    -1.67664732     2.71005259
H      0.84401288     1.99454590     0.37652308
H     -0.12141627     1.91001539    -1.10198658
H     -0.92058025     1.94755346     0.47628544
H     -0.87035793    -0.45566424    -0.44128816
H      1.32969594    -1.61230279    -0.77985361
H      2.21601498    -0.07955591    -0.34765056
H      1.81677041     0.52181889     2.83783725
H     -0.22156055    -1.00191045     4.13904903
H     -1.10870994    -0.10571112     2.81691207
H     -0.13129004    -2.77927298     1.89998204
      17
Molecule      17860 -1604.12128091   CC1NC11C2CC1O2
C     -0.05228933     1.56065192    -0.13751686
C     -0.02989502     0.05880523     0.01369027
N      1.30419771    -0.60040908    -0.11919465
C      0.61417388    -0.63363422     1.14050978
C      1.15553000    -0.30116229     2.54181851
C     -0.20495615    -0.74563635     3.13443422
C      0.24298049    -1.79043339     2.08156644
O      1.61472068    -1.71285585     2.64408658
H      0.83262979     2.00430463     0.32603923
H     -0.05835152     1.84563684    -1.19487847
H     -0.94435442     1.98876789     0.33284975
H     -0.87383004    -0.46156987    -0.44001915
H      1.23749103    -1.48948775    -0.60843082
H      1.84291289     0.47837178     2.86703714
H     -0.15183176    -1.09796518     4.16463484
H     -1.08946400    -0.13923363     2.92363783
H     -0.16050190    -2.77977204     1.86222177
      18
Molecule      17861 -1741.08651769   CC1OC11C2CC1C2
C      0.00489618     1.54385035    -0.12286181
C     -0.03387771     0.04851368     0.05327832
O      1.24390973    -0.64680724    -0.05825858
C      0.57895569    -0.63990921     1.17910115
C      1.15407941    -0.24443210     2.54979354
C     -0.17898833    -0.80075068     3.14001887
C      0.24316881    -1.84986655     2.06500489
C      1.69850474    -1.70885764     2.61900123
H      0.82016399     1.98338350     0.45728703
H      0.15159995     1.80515644    -1.17613467
H     -0.93940973     1.99215972     0.20538335
H     -0.83913129    -0.46244966    -0.47800281
H      1.67394323     0.67212669     2.82715112
H     -0.12757172    -1.14258257     4.17621725
H     -1.08923771    -0.22701393     2.94768330
H     -0.27852574    -2.76467215     1.78521543
H      2.51084196    -1.96316264     1.93598605
H      1.86778607    -2.10701665     3.62291174
      16
Molecule      17862 -1542.68245631   CC1OC11C2CC1O2
C     -0.00276530     1.56529216    -0.13985880
C     -0.05279393     0.06921990     0.02506267
O      1.21917511    -0.63710397    -0.07780892
C      0.56036824    -0.62851431     1.14677062
C      1.12798971    -0.29347547     2.53835246
C     -0.20517475    -0.79599794     3.14762769
C      0.25361089    -1.81577052     2.07482056
O      1.63597721    -1.68789574     2.60464297
H      0.82502508     1.99243469     0.43171334
H      0.13206188     1.83210753    -1.19300376
H     -0.93836307     2.01961469     0.20424284
H     -0.86134092    -0.43661093    -0.50509741
H      1.79312223     0.50423822     2.86583179
H     -0.11162654    -1.16082755     4.17009525
H     -1.11647290    -0.21868794     2.97051561
H     -0.11513648    -2.81608508     1.85248555
      17
Molecule      17863 -1597.74954976   CN1CC11C2CC1O2
C     -0.12767374     1.47802632    -0.07285277
N      0.01790077     0.02903686     0.00627124
C      1.38586907    -0.51015552    -0.19232998
C      0.73229137    -0.51497521     1.12122422
C      1.13028434     0.01007834     2.51729455
C     -0.25086887    -0.45669507     3.04830102
C      0.34184830    -1.57933327     2.15986952
O      1.65868526    -1.34403584     2.80596537
H      0.73948466     2.02968935     0.32600872
H     -0.26674727     1.76872963    -1.11847671
H     -1.01752595     1.78607766     0.48557779
H      1.45341245    -1.41091803    -0.79601211
H      2.19163960     0.20661438    -0.34798336
H      1.74068283     0.86213476     2.81500877
H     -0.27214727    -0.68452003     4.11477746
H     -1.14652115     0.05991747     2.69449578
H      0.01818413    -2.61050959     2.02555279
      18
Molecule      17864 -1733.29724266   OC1CC11C2CC1C2
O      0.02361881     1.39501491     0.22397639
C      0.00986951    -0.00014079     0.07267796
C     -0.43496931    -0.78532820     1.29436339
C     -1.28572135    -0.73133003     0.06601238
C     -2.72967594    -0.24813393    -0.16379075
C     -2.52305057    -0.62470344    -1.66442208
C     -1.90499144    -1.80446982    -0.85212244
C     -3.16489562    -1.72952348     0.06526925
H     -0.26654813     1.78425102    -0.60738755
H      0.84563448    -0.40629959    -0.50005122
H      0.10358952    -1.69507919     1.54163850
H     -0.73933648    -0.18935898     2.14921944
H     -3.19656131     0.65111319     0.23895813
H     -3.42699817    -0.85119007    -2.23690278
H     -1.82738534    -0.00763759    -2.23968677
H     -1.42231802    -2.69993641    -1.24616089
H     -3.05658943    -2.11959356     1.07964306
H     -4.11324299    -2.03110153    -0.38870061
      16
Molecule      17865 -1535.08896423   OC1CC11C2CC1O2
O      0.20848029     1.38224607    -0.09057543
C      0.08146026    -0.01011877    -0.01043448
C     -0.41506203    -0.71951744     1.24307075
C     -1.23454717    -0.70050556    -0.00971919
C     -2.68387574    -0.26121035    -0.27758862
C     -2.50937836    -0.67587308    -1.75972670
C     -1.92692836    -1.78539958    -0.84739779
O     -3.12280647    -1.64677834     0.02467184
H     -0.49466578     1.78518648     0.42878857
H      0.90459375    -0.47237279    -0.54730546
H      0.07520502    -1.63734139     1.55337932
H     -0.75076139    -0.09869190     2.07032621
H     -3.26178835     0.55603480     0.15590473
H     -3.43483751    -0.94417970    -2.27047348
H     -1.81691836    -0.09794214    -2.37592545
H     -1.59455645    -2.79356047    -1.09489648
      17
Molecule      17866 -1598.10660265   OC1CC11C2CN1C2
O      0.22071610     1.36257074    -0.06704941
C      0.04472545    -0.02554345    -0.01379970
C     -0.41512874    -0.74620787     1.25715122
C     -1.28795417    -0.66188527     0.04530033
C     -2.72325918    -0.18874059    -0.21496589
C     -2.44678116    -0.68313862    -1.65335002
N     -1.81642613    -1.81000761    -0.80440708
C     -3.08340738    -1.66573940     0.06731626
H     -0.56887776     1.78543769     0.28541814
H      0.81856604    -0.51782791    -0.59472571
H      0.05856200    -1.69171406     1.50324778
H     -0.67753521    -0.13281196     2.11549038
H     -3.22693347     0.72394906     0.12406790
H     -3.29904946    -1.02124771    -2.24892755
H     -1.71986867    -0.13450212    -2.25557671
H     -2.95521081    -2.04156562     1.08451929
H     -3.98076386    -2.07200081    -0.40737998
      16
Molecule      17867 -1665.22689799   O=C1C2CC1C=CC2
O      0.03012335     0.03283552     0.03090648
C      0.00260717     1.22710751    -0.00421616
C     -1.10827788     2.29346268     0.05464676
C     -0.04797025     3.15401108     0.82007550
C      1.05718385     2.35426409     0.05794024
C      1.13700227     2.89977987    -1.36123480
C      0.00300812     3.16360927    -2.01309459
C     -1.33063986     2.86717918    -1.36561890
H     -2.04540548     2.03004836     0.54811289
H     -0.06718819     4.23001891     0.63742172
H     -0.04926940     2.94566211     1.89223575
H      2.02506698     2.16629790     0.52054882
H      2.11250956     3.05419235    -1.81010472
H      0.00879606     3.57473257    -3.01810928
H     -1.88909244     2.13876531    -1.96906137
H     -1.95803747     3.76835029    -1.32182730
      14
Molecule      17868 -1427.36943376   O=C1C2CC1N=CN2
O      0.02860840     0.02338429     0.07050372
C      0.01159931     1.21483763    -0.01139378
C     -1.10865559     2.29088710     0.02400603
C     -0.05337638     3.12543173     0.82828278
C      1.04052977     2.34990189     0.02162264
N      1.12579867     2.91218894    -1.35012746
C     -0.00520780     3.15933002    -1.89280726
N     -1.22442458     2.81466189    -1.34368142
H     -2.08434547     2.04666939     0.44050422
H     -0.07148819     4.20740633     0.68613817
H     -0.05088602     2.86638159     1.88855939
H      2.03520483     2.19444686     0.43536514
H     -0.04611247     3.63741297    -2.87066855
H     -2.01866425     3.40185665    -1.55938683
      13
Molecule      17869 -1360.47441432   O=C1C2CC1N=CO2
O      0.01000448     0.02815514     0.05015086
C      0.00207797     1.21973109    -0.02356834
C     -1.10057093     2.31148993     0.03821523
C     -0.04132750     3.12285275     0.83983923
C      1.04029987     2.34798936     0.01941588
N      1.08287906     2.92332038    -1.34829108
C     -0.05702934     3.15696613    -1.85132192
O     -1.25872355     2.89938420    -1.27700631
H     -2.09581454     2.10437368     0.42487311
H     -0.05775766     4.20578772     0.70833760
H     -0.04726796     2.85362673     1.89777065
H      2.04374523     2.18721245     0.40744018
H     -0.17370899     3.60971243    -2.83213794
      15
Molecule      17870 -1537.49609055   O=C1C2CC=CC1N2
O      0.04304561     0.01243188    -0.15646493
C      0.01387768     1.19311340     0.02464254
C     -1.08564400     2.27893280     0.03750214
C     -1.28809402     2.87270579     1.43987131
C      0.06239813     3.14718899     2.06305981
C      1.17699604     2.88783378     1.37855465
C      1.02564338     2.35921845    -0.03283636
N     -0.08464285     3.15051548    -0.69549344
H     -2.02261692     2.07451000    -0.48499207
H     -1.88600582     3.79142138     1.37728786
H     -1.86019575     2.16772212     2.05786045
H      0.09376021     3.54964138     3.07108639
H      2.16869638     3.02756003     1.79381874
H      1.95668759     2.25930776    -0.59052545
H     -0.10818756     2.88351801    -1.67968945
      14
Molecule      17871 -1473.54220800   O=C1C2CC=CC1O2
O      0.05036683    -0.00424041    -0.00026852
C      0.01372640     1.18465220     0.04075024
C     -1.06915726     2.28695902     0.02676420
C     -1.28978637     2.85748651     1.43815502
C      0.06478353     3.12982754     2.06088846
C      1.17921685     2.87605996     1.37071820
C      0.99879267     2.37020679    -0.04733712
O     -0.09135489     3.11118341    -0.67423245
H     -1.98580090     2.13116243    -0.54680777
H     -1.89609568     3.77168157     1.39341205
H     -1.85569056     2.13604672     2.04250299
H      0.09771013     3.53139766     3.06917289
H      2.17432867     3.00836678     1.78001045
H      1.89928280     2.32590599    -0.66014588
      18
Molecule      17872 -1797.39545239   O=C1C2CC1CCC2
O     -0.00043611     0.05387329    -0.06373655
C     -0.01568758     1.25052244    -0.01270774
C     -1.11081528     2.31858233     0.10372710
C     -0.02957695     3.16151063     0.85716177
C      1.05333230     2.34739027     0.07499566
C      1.23580587     2.91373915    -1.35816929
C     -0.07111374     3.57183798    -1.86011999
C     -1.34627286     2.87936937    -1.32388869
H     -2.04247989     2.05383216     0.60699969
H     -0.04586833     4.24340021     0.71483190
H     -0.01239051     2.93565619     1.92524534
H      2.00474260     2.10770691     0.55326873
H      2.04764905     3.64902992    -1.36823999
H      1.54575246     2.09670941    -2.01973157
H     -0.08068193     4.61639853    -1.53354525
H     -0.08605025     3.60325912    -2.95366147
H     -1.65181777     2.05414745    -1.97727990
H     -2.17737729     3.59279125    -1.31214606
      16
Molecule      17873 -1606.31379900   O=C1C2CC1COC2
O      0.00018531     0.03681722    -0.03592039
C     -0.01522767     1.23357117    -0.00319879
C     -1.09952964     2.31119816     0.08637547
C     -0.02930664     3.16247620     0.84142090
C      1.04217863     2.33957761     0.05726397
C      1.14010038     2.92877397    -1.37704248
O     -0.06986131     3.56970725    -1.74512680
C     -1.25196872     2.89707704    -1.34452749
H     -2.06522436     2.07471671     0.53562437
H     -0.04603553     4.23736567     0.65855360
H     -0.01197063     2.95204472     1.91167208
H      2.02565143     2.12892487     0.48001804
H      1.91342770     3.70209985    -1.42209235
H      1.40794082     2.13312320    -2.08955472
H     -1.51790091     2.09435357    -2.04978451
H     -2.04645008     3.64962830    -1.36826632
      16
Molecule      17874 -1601.77125795   O=C1C2CC1OCC2
O     -0.02223938     0.03360886     0.00411444
C     -0.03161101     1.22846872     0.00095091
C     -1.11791108     2.31734935     0.09587474
C     -0.03479503     3.14961119     0.85806871
C      1.03388168     2.35513342     0.04731093
O      1.19787919     2.85426053    -1.27993996
C      0.04429586     3.52145562    -1.79501441
C     -1.28586487     2.88807241    -1.33577282
H     -2.06872266     2.07518154     0.57280294
H     -0.04883320     4.23453344     0.74530281
H      0.01114983     2.89206371     1.91862385
H      2.02761041     2.17170382     0.45748491
H      0.07054885     4.57756547    -1.49384594
H      0.14343393     3.49425879    -2.88333585
H     -1.59671015     2.08450439    -2.01141350
H     -2.07287454     3.65047866    -1.35426177
      14
Molecule      17875 -1409.09510300   O=C1C2CC1OCO2
O      0.00216614     0.01997719     0.06407185
C     -0.01448385     1.21043459     0.01252408
C     -1.09802237     2.32894561     0.06088394
C     -0.02923490     3.14315437     0.84986409
C      1.03958432     2.35760860     0.03238302
O      1.12649452     2.84829323    -1.31238980
C     -0.06812755     3.48246107    -1.72592012
O     -1.23387119     2.81664310    -1.28091922
H     -2.09507233     2.14961189     0.46254609
H     -0.04472559     4.23068053     0.78174612
H     -0.01117862     2.84050475     1.89974557
H      2.05143589     2.20521125     0.40726069
H     -0.07743468     4.52480581    -1.37569825
H     -0.08245274     3.46500778    -2.81789500
      17
Molecule      17876 -1671.48442241   O=C1C2CCCC1N2
O      0.00038297     0.01462677    -0.08431955
C     -0.01376653     1.20594766     0.02961143
C     -1.08621681     2.30559380    -0.00761762
C     -1.30395619     2.86750447     1.41140428
C     -0.01712999     3.57699658     1.89222046
C      1.27298003     2.90184739     1.37234080
C      1.02738476     2.33376103    -0.03965695
N     -0.05104063     3.16582257    -0.70631433
H     -2.01350328     2.11920150    -0.55372123
H     -2.13915067     3.57533233     1.41369977
H     -1.58466329     2.04164152     2.07545725
H     -0.03658954     4.59824369     1.50635353
H     -0.00154389     3.64878478     2.98352198
H      2.08870487     3.63167728     1.34960958
H      1.59558671     2.08402512     2.02724839
H      1.94233223     2.17191894    -0.61368639
H     -0.06286638     2.92724008    -1.69621200
      16
Molecule      17877 -1608.05639279   O=C1C2CCCC1O2
O      0.00327673     0.01515770     0.10673815
C     -0.01338268     1.20638198     0.05315807
C     -1.06495771     2.32094047    -0.02111672
C     -1.30761626     2.85721069     1.40556926
C     -0.01680807     3.55875464     1.89599577
C      1.27678392     2.89159850     1.36647743
C      1.00544438     2.34848847    -0.05243444
O     -0.05019687     3.13685672    -0.68252840
H     -1.96571773     2.18713231    -0.62391111
H     -2.14300695     3.56402756     1.41361923
H     -1.59080985     2.02063955     2.05552837
H     -0.03608224     4.58579306     1.52521539
H     -0.00105379     3.61583804     2.98776267
H      2.09293731     3.62039163     1.34954250
H      1.60165816     2.06311953     2.00723932
H      1.89080622     2.23844658    -0.68224358
      15
Molecule      17878 -1480.98321528   O=C1C2CNCC1O2
O      0.00357522     0.00912953     0.11264066
C     -0.01352024     1.19973904     0.03306492
C     -1.05666255     2.31642540    -0.02718339
C     -1.23764633     2.86827843     1.42460409
N     -0.01747528     3.55565271     1.85363971
C      1.20709635     2.90091419     1.38768329
C      0.99715519     2.34384216    -0.05819920
O     -0.05031933     3.14033774    -0.68831194
H     -1.98147390     2.20460851    -0.59635569
H     -2.06937771     3.57660579     1.46808671
H     -1.47512326     2.03800593     2.10172913
H     -0.03612801     4.47661401     1.43260533
H      2.02056098     3.63120418     1.40632074
H      1.48698240     2.07754856     2.05699559
H      1.90701454     2.25651535    -0.65507951
      15
Molecule      17879 -1479.79408484   O=C1C2COCC1N2
O      0.00089988     0.02634060    -0.03134400
C     -0.01306711     1.21390383     0.08735821
C     -1.08264295     2.32615992     0.00289916
C     -1.21534946     3.00313414     1.36857552
O     -0.00458812     2.88190870     2.10625749
C      1.17958674     3.03496473     1.33223081
C      1.02355655     2.35412496    -0.02904977
N     -0.05133678     3.11954116    -0.76781563
H     -2.03877770     2.14620806    -0.49111677
H     -1.48687294     4.05759019     1.21278675
H     -1.98625040     2.51987510     1.97592216
H      1.41814572     4.09619947     1.16868845
H      1.98112590     2.57261255     1.91572037
H      1.96871110     2.19941624    -0.55190325
H     -0.06188727     2.80724703    -1.73771895
      14
Molecule      17880 -1412.62296124   O=C1C2COCC1O2
O      0.00301188     0.00902682     0.09171336
C     -0.01337013     1.19978178     0.05131314
C     -1.05532476     2.32280391    -0.01372378
C     -1.23186208     2.89316699     1.40623307
O     -0.01575569     3.45418167     1.87473021
C      1.20011948     2.92538269     1.36959093
C      0.99605670     2.34997242    -0.04462397
O     -0.05012105     3.12687928    -0.69409090
H     -1.98860078     2.20462618    -0.56773145
H     -1.96209742     3.70887275     1.40396524
H     -1.60038189     2.10071791     2.07680322
H      1.90809400     3.76014233     1.34565031
H      1.60952962     2.14324378     2.02844503
H      1.91502174     2.25631779    -0.62654049
      20
Molecule      17881 -1965.83028904   CC1C2CC1C=CC2
C     -0.09579126     1.51822020     0.02317917
C      0.02191103    -0.00155370     0.00995738
C      0.83585200    -0.59813393    -1.18403684
C      2.10878146    -0.44477083    -0.30116146
C      1.14797382    -0.61104457     0.91680744
C      0.86241764    -2.08983017     1.07852673
C      0.55008253    -2.79141688    -0.01220472
C      0.49289951    -2.09026838    -1.35308825
H      0.86855961     2.01372198    -0.12646532
H     -0.76851608     1.86120047    -0.77137736
H     -0.50356206     1.87064202     0.97720217
H     -0.96649595    -0.44725918     0.16462033
H      0.80179530    -0.06601016    -2.13935163
H      2.90233926    -1.18785653    -0.41221097
H      2.53733850     0.55714578    -0.36758283
H      1.39077495    -0.10937757     1.85590705
H      0.91674391    -2.54672535     2.06199051
H      0.33624103    -3.85567580     0.02852475
H     -0.50700900    -2.20150487    -1.79712251
H      1.18792813    -2.56524042    -2.06062450
      17
Molecule      17882 -1668.76416886   CC1C2CC1N=CO2
C     -0.10404737     1.51051416    -0.00152273
C      0.02150965    -0.00756264     0.01681261
C      1.18751592    -0.59854633    -0.82555261
C      2.10156544    -0.42375406     0.41059827
C      0.79189589    -0.63655164     1.22822009
N      0.50104215    -2.07641012     1.26594619
C      0.60343260    -2.63064507     0.13013814
O      0.94169881    -2.00912622    -1.02855310
H      0.84601677     2.01782699     0.19052752
H     -0.47351436     1.85804747    -0.97260689
H     -0.81428880     1.84306641     0.76256880
H     -0.95117778    -0.46843292    -0.17915455
H      1.45178833    -0.18793457    -1.80028656
H      2.90525077    -1.14825898     0.55318177
H      2.49176569     0.59142955     0.48269077
H      0.68919514    -0.19809826     2.22129175
H      0.42716689    -3.69213716    -0.02290807
      18
Molecule      17883 -1777.17458726   CC1C2CC=CC1O2
C     -0.22074319     1.61271715     0.06841363
C      0.02575464     0.11640331     0.00660490
C      0.82450990    -0.56676259    -1.13481711
C      2.09102963     0.20683825    -1.53895226
C      2.87475216     0.56220518    -0.29195486
C      2.39552903     0.17975374     0.89198328
C      1.10519587    -0.61145216     0.86392162
O      1.21003459    -1.61186069    -0.19784304
H      0.70679273     2.18681262     0.00400145
H     -0.87621769     1.92817834    -0.75118971
H     -0.71845179     1.88518787     1.00574006
H     -0.91401941    -0.43165466     0.12048129
H      0.27796075    -0.96107176    -1.99660531
H      2.70014290    -0.41035131    -2.21219268
H      1.82718564     1.11112480    -2.10503410
H      3.80522911     1.11307040    -0.39556545
H      2.88399705     0.40926706     1.83300998
H      0.82465064    -1.05244038     1.82286666
      18
Molecule      17884 -1780.07932859   OC1C2CC1C=CC2
O     -0.06906909     1.38993485     0.03877641
C      0.02899823    -0.01903466    -0.01096613
C     -1.39761809    -0.62084802    -0.10347416
C     -1.28619809    -0.43338712    -1.64716927
C      0.25141690    -0.60796763    -1.44611962
C      0.54975683    -2.08238383    -1.28653387
C     -0.22347594    -2.79661852    -0.46662644
C     -1.35899653    -2.11423512     0.26456376
H      0.80555417     1.75393160    -0.13247151
H      0.69113777    -0.40505966     0.77628261
H     -2.18266593    -0.08055728     0.42979621
H     -1.78924957    -1.15687025    -2.29262132
H     -1.54454058     0.58528034    -1.93737734
H      0.94108504    -0.08932233    -2.11574351
H      1.37880661    -2.52665546    -1.82871125
H     -0.06831440    -3.86048184    -0.31160901
H     -1.23745856    -2.23331899     1.35063800
H     -2.31714462    -2.59341020     0.01757359
      15
Molecule      17885 -1481.39674402   OC1C2CC1N=CO2
O     -0.05844956     1.37183983    -0.05650678
C      0.01634022    -0.03435276    -0.03093185
C      0.15857370    -0.61809626     1.40859961
C     -1.36773203    -0.41052728     1.56024449
C     -1.41133908    -0.64826530     0.01965736
N     -1.30118979    -2.09022613    -0.23895794
C     -0.38113678    -2.64823612     0.43035787
O      0.45345593    -2.02698574     1.30441488
H      0.81963488     1.72509090     0.12201345
H      0.69342994    -0.43694711    -0.79439360
H      0.87158098    -0.19694475     2.11816464
H     -1.91714024    -1.10677198     2.19558057
H     -1.59070026     0.62395463     1.81709963
H     -2.19574927    -0.19749609    -0.58647476
H     -0.17340799    -3.71306349     0.36959006
      16
Molecule      17886 -1594.00582827   OC1C2CC=CC1O2
O      0.18065274     1.42596639     0.16656978
C      0.02900186     0.05097652     0.01445268
C     -1.36925422    -0.61818074    -0.11675891
C     -2.32157701     0.22261983    -0.97958913
C     -1.60672784     0.62907816    -2.25343827
C     -0.35285311     0.21071890    -2.45092236
C      0.24245298    -0.65396195    -1.35984090
O     -0.74771377    -1.63990513    -0.94498342
H     -0.16077292     1.84347972    -0.63544221
H      0.61308944    -0.43693725     0.79609614
H     -1.85025076    -1.03763198     0.77064367
H     -3.22694250    -0.35044668    -1.21592859
H     -2.65173649     1.10724079    -0.41815421
H     -2.13843634     1.23343361    -2.98305468
H      0.22449774     0.46898381    -3.33225674
H      1.20477461    -1.10503844    -1.60790484
      22
Molecule      17887 -2098.13250296   CC1C2CC1CCC2
C     -0.14369543     1.48439334    -0.01110366
C      0.03641007    -0.02985668     0.01359638
C      1.21340637    -0.58428021    -0.84570922
C      2.11767960    -0.42243789     0.41284124
C      0.81028455    -0.59817172     1.24211111
C      0.46609291    -2.08942679     1.39974148
C      0.95104061    -2.89922412     0.17110433
C      0.95632947    -2.07253347    -1.13925809
H      0.79532095     2.01625974     0.17374361
H     -0.52418736     1.81754205    -0.98335195
H     -0.85960337     1.80598360     0.75380445
H     -0.93183590    -0.51085675    -0.17655542
H      1.48191978    -0.03045173    -1.75043657
H      2.93188758    -1.13632951     0.56530063
H      2.52455708     0.58693406     0.49811832
H      0.72132286    -0.05666117     2.18879434
H      0.92510178    -2.49999032     2.30683395
H     -0.61919111    -2.18784985     1.52973980
H      1.97436218    -3.23565618     0.36645141
H      0.35815258    -3.81122077     0.05056005
H     -0.00230723    -2.16659215    -1.66518265
H      1.72104568    -2.47256264    -1.81546376
      20
Molecule      17888 -1907.65702371   CC1C2CC1COC2
C     -0.11858080     1.50800309    -0.00570097
C      0.03276793    -0.00882106     0.01429582
C      1.20416489    -0.59261052    -0.83033706
C      2.11431650    -0.43762397     0.42183672
C      0.79744887    -0.60599728     1.23291236
C      0.47666709    -2.10365402     1.31578779
O      0.96242783    -2.80932502     0.17938070
C      0.94251887    -2.08831847    -1.04744937
H      0.82842817     2.02319162     0.18433523
H     -0.49029950     1.84972918    -0.97822735
H     -0.83241777     1.83847240     0.75717892
H     -0.94394988    -0.47119588    -0.18123792
H      1.47567447    -0.09546791    -1.76601242
H      2.89912225    -1.18242167     0.57170844
H      2.53758082     0.56370196     0.51176846
H      0.69234802    -0.12125772     2.20776524
H      0.96806047    -2.56673272     2.17931525
H     -0.61120386    -2.24666168     1.43043874
H     -0.02011161    -2.22720538    -1.56813361
H      1.72599091    -2.54178272    -1.66561674
      20
Molecule      17889 -1906.73646732   CC1C2CC1OCC2
C     -0.14024912     1.49305333     0.03039329
C      0.02779332    -0.02125856    -0.00967924
C      0.86973238    -0.58994148    -1.19786960
C      2.13193757    -0.41666410    -0.29968054
C      1.15224475    -0.61670665     0.88920964
O      0.87993978    -1.99033397     1.14022344
C      0.96893775    -2.81182698    -0.02310111
C      0.54711759    -2.08831760    -1.32331354
H      0.80680281     2.02449342    -0.10810189
H     -0.82184867     1.82922265    -0.75879274
H     -0.56046066     1.81380819     0.99012882
H     -0.94101325    -0.50942281     0.14243322
H      0.82817052    -0.07032053    -2.15904512
H      2.96464818    -1.11513593    -0.41025821
H      2.52374231     0.60130104    -0.32392318
H      1.36759383    -0.15789264     1.85763050
H      2.00176750    -3.17244645    -0.13160473
H      0.34325495    -3.68775518     0.17087619
H     -0.52482895    -2.21344574    -1.51575615
H      1.08210919    -2.54225749    -2.16578306
      18
Molecule      17890 -1718.05754769   CC1C2CC1OCO2
C     -0.12826402     1.50955665    -0.00787008
C      0.01939968    -0.00645539     0.01258335
C      1.18879453    -0.61853323    -0.82205401
C      2.10123170    -0.42691401     0.42093946
C      0.78547864    -0.63023826     1.22203040
O      0.44142558    -2.01697675     1.28782084
C      0.94628654    -2.73473780     0.17984470
O      0.89852838    -2.00371149    -1.02887190
H      0.81407290     2.03350159     0.18106211
H     -0.50174090     1.84800328    -0.98043367
H     -0.84388588     1.83807279     0.75362425
H     -0.94046303    -0.49277232    -0.17959121
H      1.46434732    -0.19648445    -1.79064431
H      2.94089640    -1.10439960     0.58273304
H      2.45650398     0.60094034     0.49692368
H      0.67157379    -0.21948959     2.22728307
H      1.98276566    -3.04734538     0.38256084
H      0.32169692    -3.62255895     0.05152422
      20
Molecule      17891 -1911.15978157   CC1C2CCCC1O2
C     -0.15464016     1.63010274    -0.00248435
C      0.04238670     0.12314564     0.01183550
C      1.07223840    -0.60221188    -0.88841095
C      2.39164272     0.16681454    -1.01229053
C      3.08075010     0.23979178     0.37672614
C      2.08303241     0.15093497     1.56257118
C      0.83138285    -0.61459517     1.12106958
O      1.21966048    -1.62535816     0.14216819
H      0.78078644     2.18408003     0.11298675
H     -0.61380863     1.95122738    -0.94414430
H     -0.82369157     1.94043176     0.80791493
H     -0.92225828    -0.37956836    -0.10688536
H      0.72694175    -1.02203438    -1.83776941
H      3.05470602    -0.33821238    -1.72208495
H      2.19564867     1.16278599    -1.42664846
H      3.75810455    -0.61348584     0.45264785
H      3.70165783     1.13697194     0.45667794
H      2.56032236    -0.36365930     2.40274998
H      1.79323460     1.14207878     1.93096579
H      0.27213276    -1.04541627     1.95676984
      19
Molecule      17892 -1774.20458494   CC1C2CN1CCO2
C     -0.14992998     1.48854691     0.04507860
C      0.02760649    -0.01783027    -0.04538890
C      0.86345849    -0.59343948    -1.21406244
C      2.06915198    -0.42547443    -0.26684886
N      1.10449851    -0.54467091     0.89381556
C      0.82903167    -1.98241969     1.08571822
C      0.85273174    -2.77381258    -0.25397538
O      0.52583801    -1.96493436    -1.38614493
H      0.78465853     2.03003070    -0.12782711
H     -0.87911112     1.83080186    -0.69707590
H     -0.51461528     1.76533788     1.03881870
H     -0.93594069    -0.52122182     0.08722061
H      0.84442276    -0.13390173    -2.20650782
H      2.87106486    -1.16635129    -0.30002440
H      2.50982290     0.57280660    -0.29303945
H      1.57745239    -2.40698769     1.76531382
H     -0.14424438    -2.06710397     1.58006781
H      1.84844322    -3.21431721    -0.40367461
H      0.13564511    -3.60012940    -0.23919194
      18
Molecule      17893 -1720.69999007   CC1C2COCC1O2
C     -0.11766477     1.64060905     0.00210350
C      0.06228149     0.12950480     0.01516784
C      1.09104415    -0.61507053    -0.87406442
C      2.44195926     0.08594028    -0.90310100
O      2.72489643     0.70473059     0.35006853
C      2.14438457     0.07119747     1.48806325
C      0.84285004    -0.62736819     1.12030680
O      1.18607402    -1.65575862     0.14401170
H      0.83056890     2.16680071     0.12328224
H     -0.57389417     1.96360603    -0.94021960
H     -0.79129060     1.95282320     0.80783144
H     -0.90251329    -0.37072781    -0.10798356
H      0.79341825    -1.00317924    -1.85267388
H      3.21353581    -0.65713663    -1.15561646
H      2.46842822     0.88449906    -1.65385118
H      2.83166266    -0.67605422     1.91294152
H      1.98483682     0.86054124     2.23204128
H      0.31504126    -1.02688088     1.99133709
      19
Molecule      17894 -1777.23922073   CN1C2CC1COC2
C     -0.17135014     1.41394924    -0.01989705
N      0.05257270    -0.02379527     0.01885505
C      1.24055688    -0.49323593    -0.78016218
C      2.15729241    -0.30727960     0.45543158
C      0.82407605    -0.50417529     1.22057373
C      0.52157428    -1.99898517     1.33149857
O      1.05353783    -2.70277829     0.21257243
C      1.01070459    -1.98613804    -1.01823932
H      0.72331630     2.03374860     0.16974441
H     -0.56623049     1.68910158    -1.00370421
H     -0.92661765     1.67963351     0.72743075
H      1.43865305     0.05326559    -1.70652114
H      2.96044336    -1.02882774     0.61867351
H      2.54344192     0.70886438     0.54136979
H      0.63488516     0.03215380     2.15470694
H      0.99596933    -2.44108834     2.21491704
H     -0.56753560    -2.13517829     1.40452694
H      0.04149585    -2.11918082    -1.52120665
H      1.79916553    -2.41999239    -1.64356615
      20
Molecule      17895 -1910.98031386   OC1C2CC1CCC2
O      0.18569813     1.34067470    -0.15509177
C      0.04479712    -0.05838203    -0.01318768
C      0.20188027    -0.61524482     1.43120341
C     -1.33747813    -0.41006168     1.59197578
C     -1.41529292    -0.59313881     0.04342739
C     -1.41204642    -2.08702458    -0.32812101
C     -0.61864305    -2.91212090     0.71446104
C      0.54507234    -2.11377703     1.35137965
H     -0.37004625     1.77629931     0.49922017
H      0.69683749    -0.49026719    -0.77988420
H      0.87763088    -0.06938718     2.09523172
H     -1.89522491    -1.09923025     2.23093737
H     -1.58882717     0.60895342     1.90110843
H     -2.16545803    -0.02779225    -0.51618950
H     -2.43649234    -2.47081988    -0.39390016
H     -0.97424366    -2.19832400    -1.32823913
H     -1.30634740    -3.21400987     1.51103343
H     -0.25117930    -3.84267506     0.27143343
H      1.46533994    -2.23167223     0.76528793
H      0.75941930    -2.51450812     2.34866872
      18
Molecule      17896 -1721.28733893   OC1C2CC1COC2
O     -0.05532190     1.38566080    -0.04296376
C      0.01148068    -0.02512059     0.00954010
C      0.15067376    -0.61762457     1.43980512
C     -1.38897998    -0.43748994     1.58295542
C     -1.41521803    -0.61724479     0.03567771
C     -1.32756309    -2.11476378    -0.28525880
O     -0.62126917    -2.82527751     0.72511891
C      0.46221480    -2.11525821     1.30987826
H      0.80768728     1.73381902     0.20428304
H      0.70015196    -0.41827660    -0.75519457
H      0.83102832    -0.12439836     2.14079063
H     -1.93165596    -1.16432787     2.19039434
H     -1.65037011     0.57981970     1.87108262
H     -2.17636272    -0.11315894    -0.56384623
H     -2.32469754    -2.56649862    -0.32085973
H     -0.85537858    -2.26222743    -1.27118490
H      1.38662811    -2.25738188     0.72362714
H      0.61820425    -2.57166586     2.29340915
      18
Molecule      17897 -1720.34670223   OC1C2CC1OCC2
O     -0.04489038     1.37101023     0.07135451
C      0.00913167    -0.03925745     0.00818423
C     -1.42519020    -0.61380160    -0.12023313
C     -1.28883397    -0.40145251    -1.66039336
C      0.23173690    -0.61486488    -1.42382968
O      0.59451117    -1.98508873    -1.31959076
C     -0.46123865    -2.81887972    -0.84193130
C     -1.36073795    -2.11662709     0.19845074
H      0.84365145     1.70941104    -0.08143664
H      0.65153782    -0.46587374     0.79158444
H     -2.21587034    -0.09321970     0.42371535
H     -1.81408958    -1.07136936    -2.34422866
H     -1.48565956     0.63516354    -1.93296530
H      0.96207554    -0.13703080    -2.08282560
H     -1.07629275    -3.14765437    -1.69129320
H      0.01789639    -3.71000930    -0.42712379
H     -0.97312098    -2.25889916     1.21405235
H     -2.35897053    -2.56772342     0.16648190
      16
Molecule      17898 -1531.34461523   OC1C2CC1OCO2
O     -0.06006331     1.37453064    -0.06427908
C      0.01537622    -0.03177771    -0.01807397
C      0.15079907    -0.63916746     1.41760405
C     -1.37939574    -0.41746070     1.56911125
C     -1.41284421    -0.64419827     0.03146812
O     -1.29718513    -2.02910120    -0.29492445
C     -0.61245212    -2.74630788     0.71098433
O      0.46938099    -2.02261621     1.26182951
H      0.81803057     1.72864343     0.11042303
H      0.68626332    -0.45713624    -0.77382204
H      0.85545500    -0.21283972     2.13528183
H     -1.96227655    -1.05938411     2.23049924
H     -1.58151624     0.63023503     1.78958684
H     -2.20290208    -0.21453057    -0.58538330
H     -1.31438096    -3.03032361     1.50974900
H     -0.20271762    -3.64847102     0.25035418
      18
Molecule      17899 -1726.98449740   OC1C2CCCC1O2
O     -0.03038104     1.49837689    -0.01441528
C      0.00668676     0.09563851     0.04024762
C      0.14114711    -0.64531003     1.39647526
C     -0.52454698     0.15517089     2.52073977
C     -2.05401919     0.17183455     2.28505476
C     -2.41612925     0.17065228     0.78043988
C     -1.35230529    -0.62547033     0.01412717
O     -0.77934719    -1.65246034     0.87975454
H      0.86562460     1.82813354    -0.12844023
H      0.68788979    -0.32862406    -0.70605105
H      1.10685025    -1.07983236     1.67041091
H     -0.29960546    -0.28332959     3.49785265
H     -0.11071830     1.16974347     2.51230146
H     -2.46897961    -0.73595386     2.72999914
H     -2.51866163     1.01856810     2.79810883
H     -3.40590879    -0.27298923     0.63416792
H     -2.44929839     1.18652013     0.37323624
H     -1.70756639    -1.03885157    -0.93335609
      17
Molecule      17900 -1594.72495412   OC1C2COCC1N2
O     -0.03361721     1.48540135    -0.03346711
C     -0.00037687     0.08203324     0.04178005
C      0.13921636    -0.64921009     1.40510015
C     -0.59766420     0.13183553     2.48797322
O     -1.97748225     0.28784321     2.19637055
C     -2.38203554     0.14437487     0.84190694
C     -1.36418689    -0.63281484     0.01242201
N     -0.80187836    -1.71340416     0.90273367
H      0.86833552     1.82053705    -0.03409584
H      0.68202236    -0.35149913    -0.70311687
H      1.12204824    -0.98517122     1.74700434
H     -0.53930189    -0.40364102     3.44253215
H     -0.11498972     1.11388574     2.61007605
H     -3.33493686    -0.39693712     0.85854774
H     -2.54551407     1.12869342     0.38039459
H     -1.78567988    -0.95065626    -0.94425082
H     -0.26493645    -2.35036518     0.31557991
      16
Molecule      17901 -1533.24973397   OC1C2COCC1O2
O      0.03867706     1.52708272    -0.05234212
C      0.02289975     0.13060003     0.03470300
C      0.12596313    -0.60216139     1.39969410
C     -0.62144831     0.14457908     2.49184516
O     -1.80067152     0.76261562     1.99312135
C     -2.38046635     0.16913925     0.83855486
C     -1.34594811    -0.57847510     0.01272094
O     -0.77381572    -1.61631862     0.86366135
H      0.90766673     1.80985369    -0.34921200
H      0.69436744    -0.34221973    -0.68976821
H      1.07870531    -1.01817942     1.74000941
H     -0.86303750    -0.56944385     3.29475092
H     -0.00312917     0.94599193     2.91284070
H     -3.17226616    -0.54300695     1.11920042
H     -2.83034380     0.98406414     0.26059185
H     -1.74993023    -0.97032472    -0.92466122
      14
Molecule      17902 -1536.39481143   O=C1C2C=CC1C=C2
O      0.00043375     0.09158572     0.00442857
C     -0.01534489     1.27577271     0.01081699
C     -1.18516882     2.34426862     0.03277532
C     -0.69232030     3.06714360     1.27637700
C      0.64842803     3.08502262     1.25773406
C      1.12559202     2.37523225     0.00056196
C      0.61348021     3.09809712    -1.23523798
C     -0.72726643     3.08004579    -1.21659605
H     -2.20740722     1.97307640     0.04517677
H     -1.34839993     3.45769920     2.04187863
H      1.31489780     3.49323415     2.00482750
H      2.15735550     2.03156292    -0.01569955
H      1.25881241     3.51422800    -1.99638743
H     -1.40448470     3.47838927    -1.95933766
      16
Molecule      17903 -1673.33996791   O=C1C2CCC1C=C2
O      0.00093949     0.06365052    -0.00504619
C     -0.01497776     1.25654267     0.00381123
C     -1.18306832     2.27794696     0.02918967
C     -0.80261903     3.03415446     1.34443869
C      0.76221890     3.05519108     1.32229159
C      1.12546993     2.30899832    -0.00349706
C      0.61544463     3.12939616    -1.16594530
C     -0.72841324     3.11127461    -1.14694841
H     -2.19143593     1.87054913    -0.00408982
H     -1.23285478     4.03729338     1.36078443
H     -1.17921581     2.49043831     2.21568888
H      1.16562318     4.06953976     1.32681178
H      1.17780892     2.52214049     2.18233130
H      2.14308302     1.92885882    -0.06548285
H      1.25255043     3.64398451    -1.87392786
H     -1.39891466     3.60824186    -1.83643800
      14
Molecule      17904 -1479.56378886   O=C1C2COC1C=C2
O     -0.00524771     0.05913645    -0.03131933
C     -0.00662195     1.24928830     0.00072897
C     -1.16175050     2.30099478     0.04702934
C     -0.67903296     3.06713477     1.30762561
O      0.75786927     3.02501938     1.22672845
C      1.10421935     2.32619240     0.00100764
C      0.62831964     3.11201826    -1.19068325
C     -0.71872449     3.08475019    -1.16444231
H     -2.18174373     1.92652429     0.07581977
H     -1.01770256     4.10905184     1.32181215
H     -1.00678427     2.56748851     2.22745966
H      2.14171563     2.01015492     0.05755020
H      1.26396492     3.60153499    -1.91610907
H     -1.39701165     3.54596461    -1.87076971
      18
Molecule      17905 -1809.32377988   O=C1C2CCC1CC2
O      0.00092853     0.04877702     0.00484199
C     -0.01502580     1.24761271     0.01074108
C     -1.18573678     2.24276719     0.03222571
C     -0.80855088     3.06560624     1.28613372
C      0.76530348     3.08667952     1.26388599
C      1.12879061     2.27373027    -0.00047451
C      0.72967775     3.09888467    -1.24604450
C     -0.84418010     3.07784817    -1.22379689
H     -2.17958259     1.79882870     0.04417512
H     -1.23719913     4.07097473     1.24791417
H     -1.17979635     2.58454111     2.19513937
H      1.16562914     4.10314825     1.21391293
H      1.17483905     2.61610257     2.16186944
H      2.13409487     1.85653565    -0.01677385
H      1.13143033     4.11486345    -1.19759368
H      1.11347135     2.63708917    -2.15981984
H     -1.24117240     2.60565011    -2.12654963
H     -1.27140385     4.08274703    -1.16359281
      16
Molecule      17906 -1616.56291115   O=C1C2CCC1OC2
O      0.00420706     0.04763193     0.02041565
C     -0.01318452     1.24388929     0.00680514
C     -1.16531878     2.26126661     0.02084917
C     -0.79908912     3.03832823     1.31215521
C      0.77559549     3.06784922     1.29170041
C      1.10544433     2.29865311     0.00196324
O      0.72685773     3.10310144    -1.12263459
C     -0.72497590     3.11111813    -1.17981929
H     -2.17257999     1.85449605    -0.03351570
H     -1.23267136     4.04183146     1.30673462
H     -1.17491127     2.51878958     2.19727994
H      1.17556675     4.08261307     1.23728748
H      1.20161511     2.57656853     2.17171029
H      2.12724445     1.94925694    -0.12921086
H     -1.04971440     2.68095759    -2.13519374
H     -1.08202202     4.14663736    -1.12203475
      16
Molecule      17907 -1553.33944962   O=C1C2CNC1CN2
O      0.02064231     0.05213296    -0.08994999
C     -0.01065175     1.24448513     0.00857596
C     -1.15824612     2.26176255     0.05541970
C     -0.74436278     3.09429917     1.27474809
N      0.75376008     3.02891251     1.23488568
C      1.10482022     2.31082836    -0.00274577
C      0.65692589     3.10172595    -1.24909204
N     -0.84956589     3.06969060    -1.15354984
H     -2.17534949     1.87645083     0.05370370
H     -1.12375378     4.11683949     1.18175368
H     -1.11932125     2.66157697     2.20970448
H      1.15740419     3.95848121     1.23843856
H      2.12771433     1.93928540    -0.00787212
H      1.01722954     4.13722194    -1.22675355
H      1.01353827     2.63899116    -2.17701876
H     -1.22866290     2.60123678    -1.96962042
      15
Molecule      17908 -1488.06403213   O=C1C2COC1CN2
O      0.00578382     0.04243497    -0.06374217
C     -0.01517747     1.23701760     0.00787681
C     -1.15227049     2.27165500     0.05020320
C     -0.69347788     3.10651985     1.24587017
O      0.76038242     3.05485074     1.17262953
C      1.09287485     2.30907163    -0.00364921
C      0.66284625     3.11665866    -1.23618498
N     -0.84552247     3.05884591    -1.17005461
H     -2.17531913     1.90471096     0.07847165
H     -1.02760529     4.14636024     1.16796053
H     -1.01836523     2.68234906     2.20261970
H      2.12695815     1.97788885     0.04659496
H      1.00890290     4.15262918    -1.16953217
H      1.04551903     2.67623115    -2.16317256
H     -1.20309838     2.56688789    -1.98233845
      14
Molecule      17909 -1421.88123594   O=C1C2COC1CO2
O      0.00104383     0.04618334     0.00434062
C     -0.01491895     1.23987249     0.01065958
C     -1.14421719     2.28654768     0.04544504
C     -0.69716505     3.09026861     1.26484331
O      0.75802642     3.05157915     1.17366695
C      1.08598032     2.31668079    -0.01296792
C      0.61742340     3.12093213    -1.22391490
O     -0.83620051     3.04238644    -1.13335392
H     -2.17374422     1.94009670     0.01346706
H     -1.03994719     4.12901895     1.21796841
H     -1.01439305     2.63849840     2.21253848
H      2.12440867     1.99756928     0.01551013
H      0.93231055     4.16792756    -1.16608044
H      0.94648507     2.68778872    -2.17626008
      14
Molecule      17910 -1428.66461330   O=C1C2COC1OC2
O      0.00333881     0.04047070     0.00385115
C     -0.01115601     1.23506982     0.01032846
C     -1.14588505     2.27435106     0.03159617
C     -0.67852482     3.07077714     1.26484781
O      0.77514142     3.03738413     1.17228649
C      1.08199080     2.31059445     0.00051326
O      0.74248237     3.04933978    -1.15466022
C     -0.71320351     3.08351867    -1.20600855
H     -2.16757006     1.90429781     0.04402751
H     -1.01275846     4.11433603     1.24996342
H     -0.99208804     2.60663694     2.20604388
H      2.13305697     2.03727353    -0.01564581
H     -1.05314930     2.62908730    -2.14277145
H     -1.04670906     4.12682912    -1.17097019
      18
Molecule      17911 -1830.72059776   CC1C2C=CC1C=C2
C     -0.11499595     1.53905929     0.00093910
C      0.07821892     0.02811684     0.02067694
C      1.13887124    -0.59380475    -0.95810056
C      2.42650337    -0.05850185    -0.30259300
C      2.22956739    -0.06601037     1.01493844
C      0.80774817    -0.60719424     1.25920683
C      0.79502475    -2.07486680     0.78885038
C      0.99140482    -2.06687389    -0.52954052
H      0.82321788     2.07951471     0.14436936
H     -0.54955694     1.85521002    -0.95416404
H     -0.81027875     1.84466061     0.79100459
H     -0.89167492    -0.45746914    -0.12709725
H      1.02238472    -0.39036927    -2.02307199
H      3.32114453     0.21512060    -0.84547330
H      2.92592512     0.19992911     1.79873232
H      0.38476512    -0.41627589     2.24599669
H      0.68515649    -2.92634078     1.44684973
H      1.07969178    -2.91026810    -1.20105645
      16
Molecule      17912 -1649.25176192   OC1C2C=CC1C=C2
O      0.15591586     1.34339680    -0.13851528
C      0.01499268    -0.03245202     0.01196180
C      0.32129360    -0.64520711     1.43655800
C     -0.86013539    -0.03230840     2.20312461
C     -1.90997018    -0.01538309     1.37635767
C     -1.45374420    -0.61629358     0.03850268
C     -1.07530267    -2.08086220     0.27455133
C     -0.02633628    -2.09795937     1.10098573
H     -0.38087068     1.75697481     0.55157259
H      0.62264245    -0.49365978    -0.76907677
H      1.31210276    -0.46502549     1.85233986
H     -0.82497272     0.27147255     3.24089174
H     -2.92083476     0.30530936     1.59034299
H     -2.08623672    -0.40961864    -0.82421516
H     -1.58963884    -2.92219786    -0.16974463
H      0.50891063    -2.95641081     1.48355276
      20
Molecule      17913 -1974.36128027   CC1C2CCC1C=C2
C     -0.13410668     1.54843010    -0.00010127
C      0.05435787     0.03370027     0.01472550
C      1.06510344    -0.58005949    -0.99629060
C      2.42394925    -0.00112394    -0.47258170
C      2.22924345    -0.01025473     1.07380511
C      0.78379419    -0.59316381     1.23759132
C      0.86820682    -2.03965644     0.77915555
C      1.03544370    -2.03187139    -0.54793789
H      0.80090844     2.10158888     0.12061983
H     -0.58699007     1.86925025    -0.94488501
H     -0.80711555     1.85900483     0.80690094
H     -0.92237291    -0.44528936    -0.11108168
H      0.87737098    -0.39705477    -2.05578793
H      3.26981384    -0.61153110    -0.79665935
H      2.58997968     1.01230592    -0.84996061
H      2.96925749    -0.62562453     1.59034031
H      2.29507678     0.99848265     1.49229322
H      0.33900792    -0.42210548     2.21951561
H      0.89565476    -2.89594696     1.44222591
H      1.22774587    -2.88048931    -1.19332032
      18
Molecule      17914 -1784.42043910   CC1C2COC1C=C2
C     -0.09383139     1.54561483     0.03190622
C      0.04126976     0.02715296     0.01067835
C      1.05644858    -0.60517860    -0.99652375
C      2.38260350    -0.04848811    -0.39294824
O      2.14527761    -0.05039136     1.01884124
C      0.80404401    -0.60364228     1.19503265
C      0.85785917    -2.06177869     0.77494043
C      1.01019653    -2.05610406    -0.55503739
H      0.83716890     2.03239243     0.33084741
H     -0.38553420     1.92890273    -0.95206490
H     -0.86890900     1.84861834     0.74394256
H     -0.93741759    -0.44218922    -0.11609207
H      0.91495657    -0.39753640    -2.05726637
H      3.24529631    -0.67964662    -0.63495604
H      2.58914501     0.97504549    -0.72888940
H      0.48413462    -0.37082527     2.20975607
H      0.88543015    -2.90928089     1.44733320
H      1.18653083    -2.90374088    -1.20573411
      18
Molecule      17915 -1790.02723620   OC1C2CCC1C=C2
O      0.14505557     1.36928727    -0.13597074
C      0.01617638    -0.02292047     0.00990232
C      0.38162924    -0.63284583     1.39699782
C     -0.72768309     0.00557693     2.29688651
C     -1.97505246     0.02270374     1.35798302
C     -1.42834389    -0.60803460     0.03464589
C     -1.09534267    -2.05334425     0.33570866
C     -0.02500320    -2.06801719     1.14130559
H     -0.36573938     1.80891603     0.55091738
H      0.61320248    -0.46366962    -0.79131495
H      1.40020070    -0.46737159     1.74909390
H     -0.89073857    -0.57365536     3.20769458
H     -0.44006748     1.01640091     2.60857277
H     -2.81527108    -0.54720785     1.75910802
H     -2.33632460     1.04243905     1.18119299
H     -2.04542701    -0.42014230    -0.84441358
H     -1.67469068    -2.90334479    -0.00324207
H      0.44602941    -2.93241396     1.59294586
      16
Molecule      17916 -1601.31192102   OC1C2COC1C=C2
O      0.07492463     1.37834780     0.10008938
C      0.00985987    -0.01620203     0.01157017
C     -1.37528456    -0.63118236    -0.40867158
C     -1.47256436    -0.00228677    -1.82839567
O     -0.10847018     0.03498136    -2.28717441
C      0.68426862    -0.61559540    -1.23828245
C      0.27743059    -2.06281123    -1.12770417
C     -0.96134594    -2.06808408    -0.61359792
H      0.09874308     1.71162629    -0.80650237
H      0.36997842    -0.43670841     0.95147302
H     -2.22689969    -0.43173484     0.23987493
H     -2.08637468    -0.59718136    -2.51216979
H     -1.86750790     1.02000587    -1.78835142
H      1.72963322    -0.37717384    -1.42602930
H      0.86298423    -2.90778322    -1.46491405
H     -1.59688546    -2.92707836    -0.43738280
      22
Molecule      17917 -2112.95239409   CC1C2CCC1CC2
C     -0.13854096     1.53342996     0.00105759
C      0.06276185     0.01968244     0.01260473
C      1.04975466    -0.57313117    -1.02629934
C      2.41799584    -0.04788458    -0.53153108
C      2.25843664    -0.05722870     1.02296356
C      0.81888236    -0.58669303     1.22318053
C      0.80599092    -2.08954736     0.86309007
C      0.96576434    -2.08014700    -0.69430564
H      0.79914647     2.08790709     0.10038399
H     -0.61193186     1.85545304    -0.93305800
H     -0.79180618     1.84495025     0.82359648
H     -0.92052024    -0.45727251    -0.09119416
H      0.83884214    -0.33935671    -2.07279579
H      3.24034778    -0.68280175    -0.87460552
H      2.61836681     0.96018289    -0.90579070
H      2.99476358    -0.69712649     1.51837726
H      2.37729077     0.94608815     1.44207193
H      0.39950118    -0.36518184     2.20773101
H      1.60681608    -2.63954375     1.36662254
H     -0.13977024    -2.55380469     1.15928522
H      0.10034192    -2.53957043    -1.18186427
H      1.85274216    -2.62517781    -1.03130389
      20
Molecule      17918 -1924.03627587   CC1C2CCC1OC2
C     -0.14169591     1.54064977    -0.00185611
C      0.06071285     0.02796556     0.00961160
C      1.05088500    -0.57617110    -1.02020024
C      2.41707690    -0.01630430    -0.55092666
C      2.27272112    -0.02855374     1.00599412
C      0.84681078    -0.58443919     1.18522349
O      0.87624195    -1.98188828     0.85239930
C      0.98811462    -2.04791619    -0.58412838
H      0.79658504     2.09687928     0.07142727
H     -0.63965022     1.85607364    -0.92490388
H     -0.77601557     1.85238906     0.83499356
H     -0.91592034    -0.46387096    -0.06312254
H      0.82347211    -0.41526055    -2.07559055
H      3.24630964    -0.63792342    -0.90004866
H      2.58838822     0.99308657    -0.93427416
H      2.99457449    -0.68641338     1.49454015
H      2.38221018     0.96976421     1.44076777
H      0.41982348    -0.48387940     2.18445013
H      0.11319006    -2.56997781    -0.99509253
H      1.88708456    -2.61394431    -0.85965224
      18
Molecule      17919 -1734.36777381   CC1C2COC1CO2
C     -0.09533680     1.53778847     0.03238796
C      0.05059112     0.02065096     0.00861844
C      1.08160196    -0.59833904    -0.95924721
C      2.40199417    -0.07990130    -0.37489951
O      2.14392135    -0.08220319     1.04661064
C      0.81333038    -0.60454809     1.19460777
C      0.84189818    -2.07827399     0.77483010
O      1.00241086    -1.99914062    -0.65981375
H      0.83544720     2.02716340     0.32875179
H     -0.39139070     1.92314767    -0.94911257
H     -0.86811152     1.83662306     0.74802017
H     -0.91928262    -0.46187832    -0.14426012
H      0.94031232    -0.45574563    -2.03044320
H      3.22848750    -0.75818791    -0.61114768
H      2.66145799     0.93404653    -0.70408564
H      0.46632770    -0.39953962     2.20728744
H      1.69122650    -2.60637936     1.22143915
H     -0.08502160    -2.61466171     1.01609430
      18
Molecule      17920 -1739.43365775   CC1C2COC1OC2
C     -0.10922729     1.53954211     0.01930000
C      0.04984481     0.02360888     0.00417205
C      1.06745679    -0.59464032    -0.99084675
C      2.39177302    -0.06799072    -0.40404303
O      2.14577512    -0.06411661     1.01882357
C      0.83840853    -0.59821258     1.16733952
O      0.84008659    -1.98496273     0.87455753
C      0.96443584    -2.06875545    -0.56374139
H      0.83262667     2.04603235     0.24201429
H     -0.47888443     1.90543592    -0.94433355
H     -0.83333526     1.84028634     0.78365541
H     -0.92673472    -0.46130258    -0.09110507
H      0.91913410    -0.40467256    -2.05390173
H      3.24014416    -0.72436671    -0.63064739
H      2.63814675     0.94693550    -0.73704635
H      0.51180006    -0.44973675     2.19539639
H      0.08126557    -2.56884704    -0.98197098
H      1.85508058    -2.65463419    -0.81879139
      20
Molecule      17921 -1926.92030939   OC1C2CCC1CC2
O      0.14409654     1.36764547    -0.14142265
C      0.01775757    -0.03037775     0.01157792
C      0.42588415    -0.62264993     1.38335718
C     -0.66919836    -0.05073223     2.31433590
C     -1.94218640    -0.03552695     1.40212127
C     -1.42158634    -0.60058206     0.05947528
C     -1.13308457    -2.10539802     0.23710417
C      0.14124523    -2.12062020     1.15028538
H     -0.35233069     1.80232968     0.55859360
H      0.60058093    -0.46058178    -0.80892364
H      1.44544940    -0.40206262     1.70430788
H     -0.80052282    -0.66332076     3.21059754
H     -0.41074726     0.95552904     2.66183836
H     -2.75827760    -0.63993321     1.80768728
H     -2.33837704     0.97855415     1.28050960
H     -2.04958999    -0.36031520    -0.80021354
H     -1.97940660    -2.63368727     0.68560058
H     -0.93160651    -2.58133956    -0.72728634
H      0.98212277    -2.60420892     0.64409414
H     -0.01982561    -2.65708613     2.08983875
      18
Molecule      17922 -1737.86362906   OC1C2CCC1OC2
O     -0.05454694     1.41172066     0.02981051
C      0.00717597     0.00252016    -0.03825056
C     -1.36909587    -0.60291845    -0.36901001
C     -1.65416794    -0.00357305    -1.76774825
C     -0.23999903    -0.00359598    -2.43508513
C      0.64057708    -0.58941256    -1.31681722
O      0.35499947    -1.98487688    -1.17464456
C     -0.94989099    -2.06732773    -0.55666174
H      0.83881599     1.74500712     0.15831910
H      0.45207493    -0.43031278     0.86797334
H     -2.15399772    -0.45118455     0.37268750
H     -2.38223761    -0.60460748    -2.31952997
H     -2.04927394     1.00977465    -1.68019936
H     -0.18440835    -0.63233252    -3.32641636
H      0.07741913     1.00708314    -2.70381082
H      1.71868530    -0.47397007    -1.44687936
H     -0.86447968    -2.61052203     0.39368803
H     -1.63500956    -2.62183853    -1.20987427
      16
Molecule      17923 -1545.91475759   OC1C2COC1CO2
O     -0.05995222     1.40163428    -0.03951396
C     -0.00368485    -0.00099420     0.02727336
C      0.30935291    -0.61788675     1.41114953
C     -0.86726815    -0.07677927     2.22978699
O     -1.96216793    -0.12587284     1.29034309
C     -1.40709773    -0.62326263     0.06892665
C     -1.04344773    -2.09519509     0.28866747
O      0.10378061    -2.01288137     1.17263930
H      0.84051165     1.73957130    -0.01243382
H      0.62717872    -0.43876920    -0.75622993
H      1.30276102    -0.46916829     1.83534891
H     -1.08126317    -0.71616121     3.09230603
H     -0.71293326     0.95678218     2.56054276
H     -2.08803844    -0.40395546    -0.75225842
H     -1.85929373    -2.63411801     0.78122737
H     -0.76263073    -2.62298029    -0.63157268
      16
Molecule      17924 -1553.37898272   OC1C2COC1OC2
O      0.06552768     1.37742182     0.12646928
C     -0.00011523    -0.01964053     0.01766311
C     -1.36883968    -0.62489257    -0.40164912
C     -1.48956052    -0.03012541    -1.81811050
O     -0.11265445     0.02500095    -2.27950848
C      0.64377532    -0.60468145    -1.24747482
O      0.36518941    -1.98222381    -1.18091977
C     -0.94598698    -2.08899532    -0.56772424
H      0.10377864     1.72650399    -0.77287089
H      0.39092870    -0.45289191     0.94081900
H     -2.21631638    -0.44455746     0.25777529
H     -2.07748506    -0.65889677    -2.49518173
H     -1.91017768     0.98086282    -1.81927362
H      1.70316617    -0.44927555    -1.44346953
H     -0.86115314    -2.61792045     0.38987859
H     -1.60570683    -2.66145596    -1.22889551
      20
Molecule      17925 -1945.77445890   CC12C3CC1CC2C3
C     -0.05064278     1.55133524     0.01176698
C     -0.00346893     0.05184404     0.00294029
C      0.64682809    -0.86134890    -1.10999116
C      1.54021694    -1.51186036    -0.02501295
C      0.67486620    -0.87306678     1.08931805
C     -0.68241646    -1.58996667     1.29617242
C     -1.24298124    -0.92788771     0.01343945
C     -0.71492033    -1.57682390    -1.28960269
H      0.95759574     1.98301207     0.00245140
H     -0.58394780     1.93977155    -0.86439561
H     -0.56331498     1.92991889     0.90441362
H      1.13844579    -0.47919404    -2.00658784
H      1.63610762    -2.60349567    -0.03209788
H      2.54478212    -1.07726425    -0.03549022
H      1.18947114    -0.50032149     1.97692898
H     -0.67786729    -2.68475074     1.34352391
H     -1.19268618    -1.20808686     2.18604122
H     -2.28394908    -0.59954677     0.02838995
H     -1.24783740    -1.18642190    -2.16234951
H     -0.71124574    -2.67108384    -1.34808532
      18
Molecule      17926 -1758.57457909   CC12C3CC1OC2C3
C     -0.04201448     1.56899725    -0.01280318
C      0.00487863     0.07034005    -0.01135444
C      0.62509254    -0.88276540    -1.11937020
C      1.52576088    -1.51760632    -0.02633564
C      0.63909805    -0.87037555     1.06108558
O     -0.60580477    -1.58348532     1.23449722
C     -1.19087677    -0.92857877     0.08681868
C     -0.75131611    -1.59003057    -1.23863671
H      0.96579211     1.99868125    -0.05000933
H     -0.59364527     1.94908494    -0.88051492
H     -0.53444452     1.95061421     0.88904235
H      1.10106573    -0.52939468    -2.03450481
H      1.62579946    -2.60626162    -0.00076862
H      2.52190152    -1.06171397    -0.02825493
H      1.07715285    -0.57341637     2.01723616
H     -2.24224506    -0.67899036     0.25000935
H     -1.32723513    -1.18413902    -2.07750919
H     -0.77432467    -2.68259955    -1.27857996
      17
Molecule      17927 -1628.49939627   CC12C3CN1CC2O3
C      0.03657480     1.54410436     0.09958288
C     -0.01413824     0.05508517    -0.02601504
C      0.56141351    -0.86955210    -1.13352436
C      1.42097795    -1.51787724    -0.03732433
N      0.62096743    -0.84919215     1.05307380
C     -0.70858478    -1.54893567     1.19000971
C     -1.24042911    -0.89583402    -0.09508541
O     -0.71031241    -1.54538941    -1.27445006
H      1.07314496     1.89601753     0.13213725
H     -0.46357302     2.02424440    -0.74834637
H     -0.45566574     1.87291937     1.02096399
H      0.98761399    -0.58130119    -2.09781000
H      1.44260301    -2.61082199    -0.00282894
H      2.44620586    -1.13183083    -0.02223939
H     -0.66562919    -2.64156899     1.21224421
H     -1.21772774    -1.18525759     2.08937831
H     -2.29453340    -0.62918965    -0.20621434
      18
Molecule      17928 -1758.70070849   OC12C3CC1CC2C3
O     -0.07817529     1.42550056    -0.02248728
C      0.02516467     0.04978555    -0.00600286
C      0.67669950    -0.87102317     1.10688253
C     -0.71442494    -1.52235353     1.31946349
C     -1.24730566    -0.86043625     0.02174371
C     -0.74743922    -1.55503955    -1.27195303
C      0.64902442    -0.89981254    -1.11068730
C      1.50685221    -1.56487717    -0.00357387
H      0.80920901     1.80168520    -0.03792124
H      1.20685961    -0.50634972     1.98802262
H     -0.75438067    -2.61490113     1.38130082
H     -1.21011026    -1.10434316     2.20058075
H     -2.26461079    -0.46957562     0.02974412
H     -0.78954680    -2.64874083    -1.30557221
H     -1.26468002    -1.15835605    -2.15051685
H      1.15710867    -0.55814514    -2.01377604
H      2.53271738    -1.18271775    -0.02139087
H      1.54631836    -2.65906189     0.01026883
      16
Molecule      17929 -1571.11616537   OC12C3CC1OC2C3
O     -0.10204409     1.43800502     0.05178350
C      0.00667425     0.06912626     0.01052252
C     -1.24666131    -0.88069587     0.02980748
C     -0.74618764    -1.51460510    -1.29767651
C      0.63910571    -0.85973221    -1.08647498
O      1.41416013    -1.55378414    -0.08456154
C      0.71462404    -0.91689634     1.00691906
C     -0.65314884    -1.58503007     1.28128112
H      0.78329322     1.82029818     0.02927230
H     -2.27323841    -0.52073323     0.07667105
H     -0.76473629    -2.60350552    -1.38924503
H     -1.25242242    -1.06549991    -2.15846009
H      1.24377871    -0.56777569    -1.94803947
H      1.38034453    -0.67117282     1.83733265
H     -1.09521751    -1.18450632     2.19947146
H     -0.66719953    -2.67733712     1.31445687
      18
Molecule      17930 -1776.72089791   CC12C3CC1=CCC23
C     -0.11400584     1.63487755    -0.28434063
C     -0.10159897     0.16196379    -0.01138500
C      0.48903709    -0.99479230    -0.77030438
C      1.54929148    -1.27332947     0.35852881
C      0.48643811    -0.57480609     1.21742622
C     -0.43025622    -1.36918242     1.80547834
C     -1.65601650    -1.48312996     0.90330402
C     -1.05253833    -0.91322281    -0.39419366
H      0.88143006     2.07580086    -0.15776200
H     -0.44218202     1.83779027    -1.30934774
H     -0.79521804     2.16148757     0.39403018
H      0.73765864    -0.99874981    -1.83020505
H      1.80268717    -2.30232394     0.62974829
H      2.46151774    -0.70778282     0.13437312
H     -0.14667119    -2.20686571     2.43758897
H     -1.94398914    -2.54039663     0.84854660
H     -2.56042488    -0.92389441     1.18514110
H     -1.68142901    -0.79054905    -1.27590890
      17
Molecule      17931 -1649.87048626   CC12C3CC=C1CN23
C      0.06516749     1.70499855    -0.19184165
C      0.16722407     0.22609600     0.00524472
C      0.79877553    -0.82256778    -0.80279041
C      1.79571872    -1.58036842     0.09314545
C      1.04469353    -1.50406134     1.41524235
C      0.04997903    -0.59497332     1.30240534
C     -1.27382925    -1.15823300     0.78373827
N     -0.75095553    -0.77664512    -0.60738715
H      0.97015221     2.20920588     0.16435587
H     -0.06585800     1.93945557    -1.25243835
H     -0.78604536     2.12029248     0.35847934
H      1.00164303    -0.68519655    -1.86179912
H      1.93575627    -2.63645678    -0.16517961
H      2.78286542    -1.10177609     0.01241730
H      0.90876721    -2.41154390     1.99828607
H     -1.47343851    -2.21879593     0.96019180
H     -2.18191388    -0.56613546     0.93340795
      15
Molecule      17932 -1457.51498865   CC12C3CN=C1OC23
C      0.02795015     1.62916867    -0.12694017
C      0.05345963     0.13407668    -0.09291453
C      0.74964922    -0.92545764    -0.88130225
C      1.78582911    -1.54011646     0.09344115
N      1.01972049    -1.61476221     1.39177994
C      0.03549288    -0.86539657     1.12237548
O     -1.23897625    -1.38160428     0.84189820
C     -0.83552892    -0.93388312    -0.53534829
H      0.95281050     2.04829875     0.28255291
H     -0.07497346     1.98862297    -1.15595667
H     -0.81026425     2.02457054     0.45579709
H      0.97912751    -0.79286291    -1.93757171
H      2.04645111    -2.57747546    -0.13633642
H      2.71417479    -0.94964067     0.11937635
H     -1.62271214    -0.99604875    -1.27794492
      14
Molecule      17933 -1334.49865985   NC12C3CN=C1OC23
N     -0.27262685     1.55068160     0.05749615
C     -0.11631277     0.15129452    -0.01662778
C     -1.11248358    -0.93141085    -0.22715885
C     -0.75694684    -1.56895750    -1.59492720
N      0.75094399    -1.62806472    -1.55607674
C      0.99117524    -0.84595538    -0.58993205
O      1.37532590    -1.32214061     0.67508500
C     -0.02835989    -0.89734638     0.98976255
H      0.56190081     2.00235674     0.41814492
H     -0.47700337     1.95133918    -0.85224100
H     -2.14446596    -0.81815502     0.10002449
H     -1.07159714    -2.61266953    -1.68476096
H     -1.19651746    -1.00686190    -2.43356099
H     -0.30132723    -0.96498089     2.03613256
      16
Molecule      17934 -1587.21303827   OC12C3CC1=CCC23
O     -0.11050528     1.49826727     0.43702536
C      0.05437307     0.16024633     0.15441882
C     -0.89482663    -0.98197870    -0.05556393
C     -0.39776637    -1.20935387    -1.52924953
C      0.86319798    -0.50395575    -0.99233847
C      1.82669120    -1.30575895    -0.49289970
C      1.62755576    -1.48107524     1.01025668
C      0.19605295    -0.92558400     1.13173273
H     -0.43701941     1.93947085    -0.35542609
H     -1.93563959    -1.04445278     0.25355981
H     -0.26042702    -2.22834707    -1.90161390
H     -1.03653981    -0.64420602    -2.21863962
H      2.26805681    -2.11193427    -1.07401266
H      1.72526156    -2.54920266     1.24055039
H      2.30762218    -0.94725043     1.68943575
H     -0.28443052    -0.83673977     2.10439757
      14
Molecule      17935 -1332.48937453   OC12C3CN=C1NC23
O     -0.24594282     1.49891607    -0.05989849
C     -0.07200335     0.13849267    -0.02219985
C     -1.08535302    -0.90468103    -0.22748038
C     -0.75620239    -1.56296700    -1.58531893
N      0.72989905    -1.65607905    -1.50929047
C      1.05561445    -0.82695377    -0.60101872
N      1.43453460    -1.39761943     0.70883800
C     -0.01886285    -0.91872359     1.00516662
H      0.50181613     1.92483477     0.37508823
H     -2.10959198    -0.75709999     0.10901655
H     -1.10819150    -2.59403823    -1.68714704
H     -1.16887500    -0.98026352    -2.42245452
H      1.99909614    -0.73532313     1.25304219
H     -0.38287799    -0.97958680     2.02643275
      13
Molecule      17936 -1267.21897712   OC12C3CN=C1OC23
O     -0.23232439     1.50006701    -0.04437210
C     -0.10227371     0.13948892    -0.00036780
C     -1.11200519    -0.90261575    -0.23608079
C     -0.75548168    -1.53873609    -1.60408618
N      0.74994363    -1.62655588    -1.54409022
C      1.00037838    -0.85245187    -0.57628941
O      1.38298665    -1.33339633     0.69097491
C     -0.00943544    -0.90004353     1.01499746
H      0.52405655     1.89984814     0.40172427
H     -2.14057324    -0.78695807     0.09979301
H     -1.08685330    -2.57622564    -1.70297950
H     -1.17071162    -0.96164259    -2.44335379
H     -0.30046300    -1.00917652     2.05280762
      18
Molecule      17937 -1822.94826547   CC12C3CC1C=CC23
C     -0.03027441     1.53448454    -0.03818350
C     -0.00954789     0.03799929     0.01801630
C      0.45589939    -1.01355079    -0.96444657
C      1.30012495    -1.69515977     0.10043294
C      0.50320315    -0.87609773     1.19442377
C     -0.69121953    -1.70993265     1.59431587
C     -1.53759930    -1.77715425     0.55980833
C     -1.03951457    -0.90866819    -0.54240269
H      0.96560270     1.95854693     0.13697302
H     -0.36968858     1.88137310    -1.02017594
H     -0.70762027     1.95299445     0.71577090
H      0.71530105    -0.90287299    -2.01155323
H      1.27816304    -2.78692174     0.18587156
H      2.33588229    -1.35066247     0.03925384
H      1.09446496    -0.43300663     1.99546775
H     -0.74529205    -2.28362122     2.51169715
H     -2.42961139    -2.38772634     0.49120413
H     -1.70145454    -0.55725000    -1.32677057
      16
Molecule      17938 -1630.30599604   CC12C3OC1C=CC23
C     -0.02625465     1.55268459    -0.03476482
C     -0.01531287     0.05628988     0.00956418
C      0.49152094    -1.02053804    -0.87841972
O      1.18303375    -1.72970133     0.11567043
C      0.49030211    -0.89534445     1.14744559
C     -0.69890030    -1.70666848     1.57805474
C     -1.55274916    -1.75231984     0.54241977
C     -1.05520788    -0.89280566    -0.55371757
H      0.96566244     1.96871199     0.17360499
H     -0.33496972     1.90576819    -1.02410280
H     -0.72871214     1.96604046     0.69816850
H      0.86849380    -1.06335947    -1.89372939
H      1.20412785    -0.54285809     1.89091019
H     -0.73674353    -2.30000466     2.48184627
H     -2.42891370    -2.38433530     0.46140614
H     -1.68288101    -0.56585986    -1.37487232
      16
Molecule      17939 -1635.27775356   OC12C3CC1C=CC23
O     -0.10801720     1.40648854    -0.00062364
C      0.02717589     0.03910488    -0.00555566
C     -1.03947109    -1.00237037     0.07481257
C     -0.51905352    -1.69760641    -1.17057033
C      0.82392123    -0.86588897    -1.03448583
C      1.77162701    -1.67120112    -0.18678845
C      1.29509400    -1.73593532     1.06533742
C      0.08121293    -0.88924466     1.18042603
H      0.69995776     1.78964359     0.36100595
H     -2.07243385    -0.90632701     0.38585135
H     -0.41728502    -2.78724661    -1.16837871
H     -1.08397045    -1.37546912    -2.04880137
H      1.20933356    -0.42028466    -1.95043878
H      2.61934625    -2.21760074    -0.58180247
H      1.70065502    -2.32272730     1.88040190
H     -0.29325058    -0.53812160     2.13521075
      15
Molecule      17940 -1511.15700810   OC12C3NC1C=CC23
O     -0.11446587     1.40747705    -0.02005878
C      0.03064346     0.04415666    -0.00148408
C     -1.00596952    -1.00667371     0.01072729
N     -0.49191813    -1.66783378    -1.15604113
C      0.81143600    -0.88311074    -1.02406028
C      1.75942471    -1.68455857    -0.18017356
C      1.29464016    -1.71575727     1.08471548
C      0.10166930    -0.86375409     1.19898997
H      0.65429140     1.79964917     0.41058643
H     -2.05575440    -1.00015753     0.27631574
H     -0.34985653    -2.67402478    -1.04710159
H      1.16009119    -0.47600242    -1.97253797
H      2.59209657    -2.25206489    -0.57646461
H      1.68231613    -2.32382454     1.89330976
H     -0.31477084    -0.53231178     2.14262053
      14
Molecule      17941 -1441.86992257   OC12C3OC1C=CC23
O     -0.08945226     1.42776894    -0.01618851
C      0.02945044     0.06245079    -0.00129850
C     -0.98221800    -1.00745424    -0.00619356
O     -0.44750454    -1.72894066    -1.07533963
C      0.79405355    -0.89270282    -1.00502092
C      1.75840258    -1.67686839    -0.17164609
C      1.28939836    -1.70270873     1.08941841
C      0.08652662    -0.85528967     1.19618902
H      0.64288470     1.80323258     0.48744137
H     -2.04396706    -1.07264627     0.19429173
H      1.07467428    -0.54599087    -1.99773739
H      2.58303959    -2.25203312    -0.57047292
H      1.67020876    -2.31179063     1.90040376
H     -0.34314084    -0.53204614     2.13692833
      20
Molecule      17942 -1960.10677517   CC12C3CC1CCC23
C      0.01401377     1.53205187    -0.04046848
C      0.00021253     0.03452954     0.01206296
C      0.48307643    -1.02380888    -0.97024744
C      1.23376186    -1.76652695     0.13353394
C      0.47824255    -0.88536805     1.18191853
C     -0.78485669    -1.59116020     1.69156671
C     -1.60202363    -1.86326865     0.39770340
C     -0.99680861    -0.89645413    -0.62129249
H      1.01669852     1.93594632     0.14367742
H     -0.31170335     1.89288960    -1.02212960
H     -0.65888139     1.96693201     0.70917568
H      0.82081273    -0.89284092    -1.99309861
H      1.10505856    -2.85325285     0.21095843
H      2.30354556    -1.54198866     0.11031100
H      1.09667916    -0.43686735     1.96081932
H     -0.55751295    -2.50538794     2.25008432
H     -1.34132534    -0.92646807     2.36297948
H     -1.51368313    -2.90589776     0.07275251
H     -2.66898796    -1.66815302     0.54349325
H     -1.61998115    -0.50853148    -1.42091410
      18
Molecule      17943 -1768.96174333   CC12C3CC1COC23
C     -0.00212958     1.53381568    -0.03156482
C      0.00099474     0.03617316     0.01126222
C      0.47296498    -1.04106982    -0.98293693
C      1.23313077    -1.77506230     0.11985716
C      0.47960610    -0.89632910     1.17051216
C     -0.81036741    -1.59024873     1.60122333
O     -1.51179684    -1.82614263     0.37189425
C     -0.98410650    -0.91453368    -0.57012900
H      1.00296989     1.94547396     0.11758720
H     -0.36729794     1.89744054    -0.99789287
H     -0.65226051     1.95462216     0.74511256
H      0.78559449    -0.92355864    -2.01545086
H      1.09512956    -2.85939018     0.19649061
H      2.30181160    -1.54837120     0.09509191
H      1.06745077    -0.46627859     1.98137455
H     -0.64437311    -2.55576976     2.09078790
H     -1.41194416    -0.95361521     2.26953488
H     -1.70702466    -0.59564958    -1.31241521
      18
Molecule      17944 -1770.62087836   CC12C3CC1OCC23
C      0.00264887     1.52834664    -0.04142999
C      0.00296162     0.03133534     0.01204149
C      0.45638636    -1.04629718    -0.96840253
C      1.23250169    -1.77990546     0.12637923
C      0.46618230    -0.90115792     1.16844484
O     -0.68780083    -1.55494877     1.67394832
C     -1.53409060    -1.81565871     0.54613988
C     -1.00888996    -0.91358827    -0.56423257
H      1.00565612     1.94030069     0.11903819
H     -0.34871566     1.88681207    -1.01483858
H     -0.65667208     1.95209097     0.72534902
H      0.75895946    -0.92925190    -2.00327208
H      1.11302539    -2.86375599     0.22906048
H      2.29843328    -1.53616774     0.09638825
H      1.02773984    -0.49169983     2.00789824
H     -1.49527787    -2.88147549     0.28092653
H     -2.56715226    -1.57173079     0.82066045
H     -1.69279854    -0.55248914    -1.32403495
      18
Molecule      17945 -1768.99500133   CC12C3CCC1OC23
C     -0.03932020     1.55174167    -0.02255188
C      0.01627142     0.05574976     0.00586382
C      0.68402257    -0.89263917    -0.97777373
C      1.65120430    -1.84194064    -0.26713196
C      1.37900595    -1.59094635     1.24460482
C      0.02354659    -0.89563376     1.23128510
O     -0.93644680    -1.79479837     0.57816959
C     -0.78766072    -1.03748367    -0.62417973
H      0.88029150     1.99569934     0.37789911
H     -0.15751082     1.91657649    -1.04811172
H     -0.87992845     1.93674250     0.56583639
H      0.90649508    -0.52578880    -1.97476508
H      1.45594309    -2.88439298    -0.53499284
H      2.68858323    -1.62364501    -0.53600256
H      1.35586691    -2.51324956     1.83178244
H      2.13429415    -0.92761652     1.68374415
H     -0.35825099    -0.53143376     2.18771894
H     -1.60842490    -1.04057382    -1.33322289
      17
Molecule      17946 -1644.12187201   CC12C3COC1CN23
C     -0.12835704     1.49563355    -0.04160263
C      0.08608518     0.01879272     0.04166858
C      0.82179688    -0.87134399    -0.87171986
C      1.71897953    -1.79393155    -0.06062338
O      1.37171552    -1.55003357     1.30857152
C      0.09913186    -0.92337400     1.27690921
C     -0.93310511    -1.77650934     0.50468029
N     -0.66781260    -1.01716257    -0.76663798
H      0.70833612     2.03686197     0.41451714
H     -0.21159890     1.81156587    -1.08567156
H     -1.04619831     1.79757520     0.47457134
H      1.14398129    -0.53320647    -1.85028075
H      1.57318061    -2.85334454    -0.31326468
H      2.77801639    -1.55311402    -0.20724943
H     -0.13704182    -0.55130582     2.27345969
H     -0.75359488    -2.85604950     0.46478694
H     -1.96723940    -1.59079510     0.80548303
      16
Molecule      17947 -1574.46643843   CC12C3OC1COC23
C     -0.01175798     1.54834636    -0.03266047
C     -0.01687167     0.05098868    -0.00673538
C      0.49435402    -1.05078218    -0.90993501
O      1.13686214    -1.77509899     0.13890659
C      0.47348449    -0.90920574     1.11278711
C     -0.78101333    -1.63788451     1.56614812
O     -1.53305315    -1.81328790     0.35705119
C     -0.99153845    -0.92886330    -0.59554142
H      0.99066185     1.95144191     0.14963119
H     -0.34797344     1.92143008    -1.00532579
H     -0.68550347     1.96215670     0.72701155
H      0.95139893    -1.05440319    -1.89368005
H      1.15141285    -0.55062721     1.88906908
H     -0.55664053    -2.62294733     1.98548219
H     -1.35385497    -1.04917612     2.30063897
H     -1.68824607    -0.64168992    -1.37477970
      18
Molecule      17948 -1771.04695729   OC12C3CC1CCC23
O     -0.11112137     1.40791974    -0.05879131
C      0.02430222     0.03498442    -0.02592752
C     -1.05229553    -1.01518485     0.05436141
C     -0.45244583    -1.77828640    -1.12652026
C      0.82388815    -0.87674476    -1.01378949
C      1.90491373    -1.54790762    -0.15565468
C      1.18955452    -1.81595300     1.20090619
C     -0.00580581    -0.86320247     1.17571999
H      0.62796075     1.79889208     0.42016775
H     -2.10565434    -0.89582320     0.27981616
H     -0.30110082    -2.85856830    -1.01832911
H     -1.00663192    -1.58945780    -2.04937522
H      1.17480613    -0.42719939    -1.94269643
H      2.30003016    -2.46144363    -0.61147206
H      2.74929775    -0.86205472    -0.01405296
H      0.87412574    -2.86116994     1.29010222
H      1.84457632    -1.61198468     2.05369584
H     -0.40692297    -0.46061483     2.09972636
      16
Molecule      17949 -1579.51224207   OC12C3CC1COC23
O     -0.07393079     1.41405932    -0.05366029
C      0.03339173     0.04078105    -0.02758732
C     -1.05341979    -1.02171050     0.06982067
C     -0.46640347    -1.78181573    -1.11871717
C      0.81594234    -0.89124157    -1.01196084
C      1.83927378    -1.55597964    -0.09346292
O      1.12269625    -1.78333081     1.13260518
C      0.03903464    -0.87889022     1.13771789
H      0.64230098     1.78948472     0.47065230
H     -2.10108927    -0.91298869     0.32625688
H     -0.31709774    -2.85980811    -0.99893620
H     -1.02238294    -1.58983624    -2.03912852
H      1.21183273    -0.46287572    -1.93159480
H      2.19914653    -2.52348490    -0.45790156
H      2.70771056    -0.90120475     0.08625057
H     -0.25870370    -0.54647941     2.12516398
      16
Molecule      17950 -1581.05215030   OC12C3CC1OCC23
O     -0.11427661     1.40192434    -0.03666610
C      0.02274418     0.03240746    -0.02328189
C     -1.03746317    -1.03692996     0.07899496
C     -0.45791473    -1.78874284    -1.12121052
C      0.81857164    -0.88936923    -0.99404115
O      1.84169271    -1.51048118    -0.22967462
C      1.28382172    -1.77330441     1.06809800
C      0.04931312    -0.88549913     1.16019752
H      0.66465623     1.79085713     0.37736857
H     -2.08344343    -0.93195234     0.34098137
H     -0.28933040    -2.86676532    -1.03643246
H     -1.01614304    -1.57799084    -2.03748211
H      1.25344263    -0.47806117    -1.90379137
H      1.04991044    -2.84235555     1.16840476
H      2.03299527    -1.51922100     1.82725039
H     -0.28721738    -0.50972594     2.11911679
      16
Molecule      17951 -1579.86992246   OC12C3CCC1OC23
O     -0.06698162     1.42714510    -0.05509533
C      0.01790765     0.05513444    -0.02169459
C     -1.15209211    -0.88270696    -0.11822213
C     -1.00208114    -1.84700770    -1.29636476
C      0.44926852    -1.59399492    -1.80123487
C      1.10213566    -0.88554788    -0.62086640
O      1.00528410    -1.76198186     0.55347037
C     -0.12331631    -1.01799706     1.01370712
H      0.65085420     1.79049851     0.47611919
H     -2.12429647    -0.50787831     0.18328253
H     -1.13368386    -2.88525951    -0.97902980
H     -1.74477185    -1.64362271    -2.07257382
H      0.97409572    -2.51568722    -2.06692425
H      0.45847079    -0.93212988    -2.67560198
H      2.11973394    -0.51357930    -0.76038679
H     -0.36042604    -1.03886328     2.07084633
      15
Molecule      17952 -1452.74152412   OC12C3NC1COC23
O     -0.07079802     1.40784577    -0.05795544
C      0.03690750     0.03862228    -0.01638423
C     -1.02330633    -1.03138359     0.03703587
N     -0.45257060    -1.74358912    -1.10796617
C      0.79085169    -0.90862007    -1.00031764
C      1.81979341    -1.57844549    -0.09591980
O      1.11394472    -1.79776081     1.13721698
C      0.03297959    -0.89008879     1.15208314
H      0.62270129     1.78880440     0.49214330
H     -2.09183238    -0.97083014     0.21214276
H     -0.27268234    -2.72761841    -0.90666980
H      1.16265246    -0.51377577    -1.94707333
H      2.16933565    -2.54897675    -0.46418570
H      2.69568001    -0.92708194     0.06390759
H     -0.27616624    -0.56924390     2.13985666
      14
Molecule      17953 -1384.52245970   OC12C3OC1COC23
O     -0.04811645     1.42917958    -0.05611621
C      0.03056737     0.05858023    -0.00589586
C     -1.00248687    -1.03389006     0.01669554
O     -0.40626371    -1.77930506    -1.04117743
C      0.76960247    -0.91192370    -0.97794371
C      1.79156360    -1.61002979    -0.09697231
O      1.12098411    -1.76145559     1.16579445
C      0.02199563    -0.88384842     1.15633688
H      0.58956680     1.79886385     0.56513597
H     -2.07981792    -1.05442668     0.13063482
H      1.09520348    -0.56378990    -1.95845639
H      2.05856918    -2.60327004    -0.46834007
H      2.70555979    -1.00451290     0.01720258
H     -0.32548809    -0.58397221     2.13819605
      16
Molecule      17954 -1711.61616299   C1=CC=CC=CC=C1
C      0.00985398     1.40310229     0.22287215
C      1.15834317     2.08914267     0.21588059
C      2.50329834     1.58985827    -0.10756362
C      2.89023614     0.93089631    -1.20564246
C      2.06591038     0.54287498    -2.36008334
C      0.91757216    -0.14341472    -2.35288262
C      0.19603737    -0.67881806    -1.18860495
C     -0.19105427    -0.01960572    -0.09073224
H     -0.88330781     1.92371310     0.56838448
H      1.12654155     3.12421245     0.55612640
H      3.27527672     1.86198738     0.61226145
H      3.95234426     0.70882197    -1.30935818
H      2.49575499     0.79123703    -3.33049714
H      0.48619359    -0.40974543    -3.31783238
H     -0.11261027    -1.71991295    -1.28353123
H     -0.78997968    -0.56625811     0.63769579
      18
Molecule      17955 -1835.36103028   C1C=CCC=CC=C1
C     -0.04741328     1.49133718     0.18121648
C      1.32819792     2.08502127     0.00440709
C      1.85913093     2.37880330    -1.18221357
C      1.14983704     2.15374871    -2.49457477
C      1.30699528     0.72014713    -2.96903298
C      0.98596046    -0.42489320    -2.34097995
C      0.40242478    -0.74767689    -1.03714015
C     -0.02508983    -0.01677813     0.00768213
H     -0.42801317     1.72372151     1.18002746
H     -0.75904309     1.93456945    -0.52452658
H      1.92897274     2.20141681     0.90322361
H      2.88637290     2.73118350    -1.23654820
H      0.08557786     2.40177244    -2.41224732
H      1.55770162     2.82245661    -3.25809116
H      1.75360809     0.60878725    -3.95487206
H      1.20635969    -1.32405472    -2.91438686
H      0.30384430    -1.82322672    -0.89808421
H     -0.40022061    -0.58268909     0.85783721
      18
Molecule      17956 -1842.66461299   C1CC=CC=CC=C1
C      0.00077462     1.47064257     0.20069192
C      1.38165869     2.12516674     0.02819393
C      1.91050413     2.20410084    -1.37489778
C      1.41430294     1.81126090    -2.55963302
C      0.22579114     1.07245751    -2.99089318
C     -0.42456447     0.01896672    -2.45760158
C     -0.19652948    -0.63415659    -1.17652275
C      0.01371153    -0.01585364    -0.00820691
H     -0.35844918     1.68854728     1.21295062
H     -0.69903336     1.93853332    -0.49960135
H      1.35255264     3.15198671     0.42475860
H      2.11441506     1.60275467     0.65852984
H      2.84814851     2.75687367    -1.43304722
H      2.00860089     2.12830964    -3.41742301
H     -0.10071451     1.36288457    -3.98910458
H     -1.18756290    -0.44222857    -3.08373008
H     -0.25307692    -1.72191313    -1.18511093
H      0.18713988    -0.62748801     0.87521026
      20
Molecule      17957 -1967.63688880   C1CC=CCC=CC1
C     -0.03192442     1.53605818     0.19521631
C      1.36787299     2.17014123    -0.00852749
C      1.79046370     2.45056972    -1.43375285
C      2.14783169     1.54329259    -2.34231281
C      2.12530150     0.04798513    -2.10896681
C      0.73618990    -0.50690444    -2.33991566
C     -0.23787290    -0.49525109    -1.43030244
C     -0.12506534     0.00182919    -0.00599006
H     -0.33116780     1.74329276     1.22995021
H     -0.76434363     2.03959946    -0.44551659
H      1.38788796     3.11542088     0.54437596
H      2.10985864     1.52542376     0.48255454
H      1.79167932     3.49750659    -1.73027796
H      2.41727534     1.87566790    -3.34233223
H      2.84323156    -0.44709784    -2.77063085
H      2.43863105    -0.16655052    -1.07965023
H      0.52071331    -0.87876876    -3.33911435
H     -1.21581966    -0.87033853    -1.72515185
H      0.74249360    -0.46052227     0.48486774
H     -1.00037856    -0.35325703     0.54844518
      17
Molecule      17958 -1665.57453823   C1CC=CCN=CO1
C     -0.02286150     1.39155842     0.12053853
C      1.34998323     2.07701779     0.00084348
C      1.87730136     2.23370837    -1.40625255
C      2.20994141     1.23810816    -2.22821036
C      2.09467906    -0.22636357    -1.87524433
N      0.74576123    -0.73554314    -2.16457651
C     -0.13903702    -0.57596557    -1.28211005
O      0.02613734    -0.03467584    -0.03179491
H     -0.41667445     1.55152919     1.12898677
H     -0.73312455     1.82028510    -0.59602618
H      1.25428857     3.06550804     0.46408207
H      2.05420016     1.51334842     0.62557706
H      1.96653688     3.25413195    -1.77198946
H      2.54928926     1.47245114    -3.23366585
H      2.79698193    -0.81071353    -2.47567964
H      2.34201762    -0.37344515    -0.81584454
H     -1.14888385    -0.95359989    -1.45535065
      18
Molecule      17959 -1773.34803452   C1OCC=CCC=C1
C     -0.00306589     1.53435377    -0.06701840
O      1.27961784     2.15469244    -0.05487164
C      1.81309319     2.50489890     1.21911925
C      2.64482081     1.43224365     1.89362749
C      2.16174168     0.31935732     2.44513323
C      0.69692195    -0.06477090     2.44305567
C      0.29084576    -0.68038857     1.12041947
C      0.00473041     0.02142421     0.02423061
H     -0.62841738     1.96050159     0.73349407
H     -0.45519708     1.83392352    -1.01777532
H      2.44117555     3.38191007     1.03346458
H      0.99827543     2.82963680     1.88552220
H      3.71980345     1.59500872     1.90326446
H      2.85309429    -0.39880608     2.88045732
H      0.49148056    -0.76279743     3.25999463
H      0.08839087     0.82974705     2.62739827
H      0.29287736    -1.76687460     1.06772006
H     -0.22850391    -0.51489843    -0.89235921
      20
Molecule      17960 -1967.94374093   C1CC=CCCC=C1
C     -0.09947291     1.70486645     0.19548180
C      1.27301696     2.40870669     0.22494696
C      2.11888229     2.36295388    -1.02080423
C      1.81184661     2.01350677    -2.27138288
C      0.49190630     1.53646667    -2.83422332
C      0.22226754     0.03502815    -2.60407932
C      0.11856085    -0.45594689    -1.18363370
C     -0.01621465     0.21302454    -0.03705473
H     -0.57469859     1.87481763     1.16822111
H     -0.75051913     2.18888537    -0.53487940
H      1.12368461     3.46130328     0.51057126
H      1.86678007     1.97782332     1.04356142
H      3.14859941     2.67411162    -0.84502231
H      2.62371979     2.04946733    -2.99623514
H     -0.34334213     2.12735696    -2.45373367
H      0.49938362     1.70479139    -3.91706941
H     -0.69699153    -0.24474744    -3.14122871
H      1.01983529    -0.54032867    -3.09519497
H      0.16087960    -1.54240094    -1.10706944
H     -0.04851571    -0.38671497     0.87130169
      17
Molecule      17961 -1666.74860845   C1CN=COCC=C1
C     -0.00633007     1.47966542    -0.25374641
C      1.34725975     2.18663248     0.01951170
N      1.96862017     2.07967017     1.32827309
C      1.35965388     1.72135160     2.36527152
O      0.00972941     1.47954553     2.49482146
C     -0.33750739     0.09496087     2.54262443
C     -0.14818231    -0.59585970     1.21998063
C     -0.00068511    -0.00417147     0.03325434
H     -0.79532517     1.97844396     0.30975338
H     -0.22384757     1.63129312    -1.31767184
H      2.09210477     1.81428772    -0.69486437
H      1.23576817     3.25598858    -0.20385944
H      1.90974897     1.61295753     3.30477022
H      0.24735549    -0.41930799     3.32235962
H     -1.38611558     0.06826832     2.86257842
H     -0.12940925    -1.68249440     1.27618529
H      0.15726327    -0.65176378    -0.82675552
      18
Molecule      17962 -1782.15387489   C1CC=CC=CCO1
C     -0.07937024     1.42563437     0.05491462
C      1.29886303     2.10153150    -0.06826053
C      2.09081171     1.55672432    -1.22107103
C      2.79702440     0.42118046    -1.17379941
C      3.00114388    -0.43545939    -0.00215870
C      2.14896945    -0.79930628     0.96507444
C      0.66292747    -0.58318450     1.11538470
O     -0.01835184     0.01454950     0.03749907
H     -0.58408315     1.77917217     0.96904768
H     -0.70897724     1.69397292    -0.79962245
H      1.14190331     3.18137469    -0.17163432
H      1.85283383     1.94320826     0.86500059
H      2.05832317     2.11144986    -2.15568149
H      3.35956278     0.12962514    -2.05929867
H      4.01396600    -0.82931215     0.08451131
H      2.54835345    -1.41382596     1.77253577
H      0.20312724    -1.57337444     1.24665889
H      0.46832411    -0.03767227     2.05652528
      20
Molecule      17963 -1973.07927843   C1CCC=CC=CC1
C      0.02463832     1.51922407     0.11395512
C      1.43090257     2.13259507     0.05402045
C      2.22320421     1.75259325    -1.21450855
C      1.47282664     2.06326348    -2.47769614
C      0.58865822     1.24207537    -3.05833540
C      0.23293792    -0.11536587    -2.63221511
C      0.03516740    -0.63249026    -1.41025875
C     -0.03010650    -0.01041735    -0.03527181
H     -0.41672488     1.78031981     1.08313458
H     -0.61567026     1.97813496    -0.64576137
H      1.34266538     3.22432722     0.11835363
H      2.00622670     1.81747766     0.93406623
H      3.18489629     2.27802009    -1.20720042
H      2.44324974     0.67892347    -1.18452818
H      1.64987255     3.03569030    -2.93274741
H      0.13081434     1.56272751    -3.99325237
H      0.10839260    -0.81123727    -3.46264890
H     -0.17693282    -1.70171450    -1.38365148
H      0.74791223    -0.47306593     0.59268434
H     -0.97350218    -0.36209929     0.40700318
      18
Molecule      17964 -1724.13748694   C1CC=CCOCO1
C     -0.00718577     1.42667443     0.04638259
C      1.36586680     2.11658735    -0.13574938
C      2.20286393     1.47756840    -1.20797497
C      2.92909905     0.37644036    -1.01591850
C      3.05353700    -0.34040459     0.31023640
O      1.96290148    -1.21170738     0.61730627
C      0.79210747    -0.60729828     1.08651660
O      0.02659395     0.01194182     0.08351225
H     -0.48486497     1.82806618     0.95383205
H     -0.65830368     1.66386102    -0.80094276
H      1.17464282     3.17204222    -0.35942555
H      1.89917537     2.09695825     0.82098659
H      2.14711405     1.90987496    -2.20448566
H      3.45915137    -0.06611355    -1.85504646
H      3.93500525    -0.98692177     0.30331391
H      3.18387648     0.38126879     1.13158789
H      0.19431262    -1.43490329     1.48090009
H      1.01568709     0.10720492     1.89849144
      20
Molecule      17965 -1909.73910013   C1CCC=CCOC1
C      0.03462573     1.46611263     0.11690330
C      1.44883503     2.06178228    -0.01333380
C      2.25746405     1.61877533    -1.25549747
C      1.48770196     1.74573607    -2.54143252
C      0.67147341     0.80765275    -3.02355455
C      0.41871766    -0.53177413    -2.36482357
O     -0.55196360    -0.49827516    -1.32388413
C     -0.10896164    -0.06288751    -0.04777148
H     -0.34326253     1.73996611     1.10961498
H     -0.64377578     1.92933877    -0.60607494
H      1.35850133     3.15540575    -0.00885276
H      2.03712500     1.80369698     0.87658047
H      3.17689358     2.21256427    -1.30375125
H      2.57266150     0.57912049    -1.11460213
H      1.56799145     2.69477860    -3.06882742
H      0.10975244     1.00903909    -3.93244490
H      0.01795222    -1.23327565    -3.10292581
H      1.35743109    -0.96264669    -1.98370172
H      0.82654711    -0.57795290     0.22843259
H     -0.88383082    -0.42186121     0.63725167
      22
Molecule      17966 -2102.62296072   C1CCCC=CCC1
C     -0.03544165     1.46095702    -0.07327673
C      1.34414628     2.15555356     0.02655596
C      1.77018729     2.63985268     1.42366964
C      1.71625402     1.57692495     2.54573308
C      2.41015134     0.29631443     2.17486372
C      1.81445127    -0.73306273     1.57113670
C      0.35061402    -0.80708145     1.20567101
C     -0.03422645    -0.08081926    -0.10361389
H     -0.69141280     1.80970893     0.73655029
H     -0.51942972     1.79127261    -1.00000120
H      2.11101469     1.48345687    -0.37422470
H      1.34551000     3.03420024    -0.62933152
H      2.79071806     3.03736835     1.35044772
H      1.13585568     3.48330922     1.72610322
H      2.16204604     2.00362291     3.45172793
H      0.66685930     1.37386376     2.78703706
H      3.48074049     0.24590279     2.36539670
H      2.41966152    -1.59359660     1.29215802
H      0.06697597    -1.86081363     1.10456337
H     -0.26708173    -0.40571016     2.01936740
H     -1.04360091    -0.41048741    -0.38155345
H      0.62890680    -0.41977836    -0.91061419
      19
Molecule      17967 -1801.82692426   C1CCOC=NCC1
C     -0.00320160     1.47988359    -0.04829463
C      1.37293754     2.17446273     0.02891787
C      1.84337565     2.50172981     1.44836721
O      1.69808397     1.39613737     2.34632294
C      2.38134175     0.27142324     1.96880505
N      1.84348573    -0.77219064     1.51746365
C      0.39131030    -0.75080576     1.30678848
C     -0.01106314    -0.06237260    -0.01143401
H     -0.65369902     1.86803982     0.74631616
H     -0.47589053     1.77318821    -0.99295147
H      2.12491734     1.56000873    -0.48073922
H      1.34018254     3.12609493    -0.51584371
H      2.88793356     2.84875391     1.43807278
H      1.22921663     3.29322559     1.88717550
H      3.46499453     0.32660198     2.10713518
H      0.06298202    -1.79362181     1.26416582
H     -0.12821881    -0.27019225     2.14479890
H     -1.03016031    -0.39135356    -0.24935434
H      0.63005046    -0.44863900    -0.81418593
      17
Molecule      17968 -1609.98661192   C1COC=NCCO1
C      0.03436601     1.34201060     0.17238479
C      1.51579545     1.67058098    -0.08439498
O      1.78355669     2.28347776    -1.34752313
C      1.58172812     1.66720371    -2.54040546
N      1.22928145     0.51487525    -2.90409891
C      0.87961804    -0.63132830    -2.08462763
C     -0.44044682    -0.49923043    -1.29838791
O     -0.30838191    -0.01330389     0.02165019
H     -0.19032129     1.57665577     1.21802550
H     -0.58827072     1.99439587    -0.46069532
H      1.84621707     2.42661513     0.63239785
H      2.12753618     0.77588067     0.06441752
H      1.79782038     2.40914464    -3.31106727
H      0.75783240    -1.47261066    -2.77638511
H      1.67287786    -0.92382563    -1.38547301
H     -1.14309573     0.12116743    -1.87653787
H     -0.88050589    -1.49423191    -1.18242955
      18
Molecule      17969 -1716.43041564   C1COCC=CCO1
C     -0.02914147     1.32118981    -0.05457172
C      1.33676736     2.02676458     0.05143697
O      1.74920963     2.45922021     1.33963489
C      1.71653280     1.50394206     2.39810718
C      2.37236005     0.19321957     2.05372007
C      1.72600517    -0.81681777     1.47008113
C      0.26042330    -0.79018120     1.08769625
O      0.00761687    -0.09450821    -0.12861729
H     -0.69207191     1.66140987     0.75708840
H     -0.48961308     1.62509296    -1.00049857
H      2.08609942     1.37373970    -0.41690305
H      1.29455888     2.95534788    -0.52746108
H      2.23589258     1.99250535     3.22729403
H      0.67912359     1.33504435     2.72022445
H      3.44243944     0.11494533     2.23079103
H      2.27897035    -1.71000882     1.18876204
H     -0.09505962    -1.80947596     0.91275921
H     -0.35169696    -0.36511584     1.89689999
      20
Molecule      17970 -1912.89547276   C1COCCC=CC1
C     -0.10571762     1.57777065     0.01349558
C      1.28183313     2.22979890    -0.00588016
O      1.93708539     2.09171358    -1.25651302
C      3.05476342     1.23284519    -1.30218959
C      2.74533678    -0.24957938    -0.98498953
C      1.54472136    -0.75590543    -1.73215797
C      0.28972160    -0.59975848    -1.31058072
C     -0.12418413     0.03303879    -0.00154190
H     -0.61704799     1.92581870     0.92122939
H     -0.67617875     1.96423991    -0.83901690
H      1.16343047     3.30634133     0.17695860
H      1.90364452     1.83415671     0.81152606
H      3.43435005     1.32092876    -2.32583063
H      3.84802814     1.58382938    -0.62149096
H      3.64117362    -0.83295104    -1.22803425
H      2.59139974    -0.35484008     0.09497742
H      1.72325630    -1.21048795    -2.70411361
H     -0.52011781    -0.94153035    -1.95174040
H      0.51676954    -0.32794816     0.81411075
H     -1.13863050    -0.29852745     0.24515654
      17
Molecule      17971 -1616.43740926   C1COCOC=NC1
C     -0.04459170     1.51140080     0.00344825
C      1.32526889     2.19829121    -0.03108159
O      2.00075641     2.05991074    -1.28380983
C      2.98090886     1.08025330    -1.32965934
O      2.48532420    -0.21230381    -0.99663014
C      1.40023313    -0.61431247    -1.74362743
N      0.21181331    -0.59000905    -1.33801239
C     -0.04782726    -0.02841939    -0.00786312
H     -0.54530663     1.84607643     0.92128128
H     -0.64369582     1.87862909    -0.83727559
H      1.18322882     3.27486132     0.11414280
H      1.96341464     1.83020142     0.78437942
H      3.37714955     1.10025006    -2.35309081
H      3.78546317     1.25156447    -0.60206258
H      1.64877559    -0.99179374    -2.73798649
H      0.67465420    -0.40158862     0.72945822
H     -1.04010459    -0.37468914     0.29504630
      24
Molecule      17972 -2232.20492109   C1CCCCCCC1
C      0.00167021     1.50910252     0.17339308
C      1.43785240     2.06252040     0.06919289
C      2.34526773     1.48246942    -1.02468656
C      1.93867855     1.71548051    -2.48647856
C      0.61766828     1.08224393    -2.96992135
C      0.36684470    -0.37723708    -2.52411548
C     -0.57524341    -0.56041385    -1.31961554
C     -0.13904853    -0.02665020     0.05760018
H     -0.39546928     1.83069092     1.14331602
H     -0.64486983     1.98521756    -0.57165986
H      1.38681012     3.15410256    -0.04148333
H      1.93900287     1.88471333     1.03010609
H      3.34487036     1.91416576    -0.88742023
H      2.47485397     0.40668881    -0.85321333
H      1.90524095     2.79484214    -2.68713974
H      2.75083499     1.32221687    -3.11247107
H     -0.23423579     1.70065361    -2.66721142
H      0.62535900     1.12333532    -4.06543145
H     -0.08437329    -0.92407280    -3.36056665
H      1.32295189    -0.88127202    -2.33146769
H     -1.54216259    -0.10124796    -1.57143950
H     -0.77663969    -1.63437119    -1.21324635
H      0.79367043    -0.51441634     0.36972980
H     -0.89516197    -0.36220657     0.77730220
      22
Molecule      17973 -2044.78729549   C1CCCOCCC1
C     -0.00928518     1.51836620     0.09395957
C      1.43891165     2.04956428     0.02886305
C      2.36056770     1.44100510    -1.03876705
C      1.88817255     1.58044175    -2.48800200
O      0.60225789     1.04705641    -2.74994095
C      0.43593864    -0.33990714    -2.48978034
C     -0.55685927    -0.57800121    -1.35078824
C     -0.16862640    -0.02030065     0.03050306
H     -0.44155084     1.88364616     1.03308898
H     -0.60006648     1.96634859    -0.70950882
H      1.40231113     3.13887838    -0.10492390
H      1.91578477     1.88384589     1.00384163
H      3.34692757     1.91838273    -0.97186160
H      2.53661215     0.38235949    -0.81308493
H      1.81446069     2.64012543    -2.75907509
H      2.63610905     1.12266432    -3.15749436
H      0.05045578    -0.80666956    -3.40692742
H      1.40025342    -0.81908208    -2.27161436
H     -1.51760820    -0.13844998    -1.64884336
H     -0.72326848    -1.66073212    -1.27240128
H      0.74488259    -0.51266662     0.39033471
H     -0.95524364    -0.32368673     0.73083451
      20
Molecule      17974 -1849.09219248   C1CCOCCOC1
C      0.00039109     1.47698230     0.22530349
C      1.40147908     2.09339354     0.02887710
C      2.28056061     1.51142394    -1.08087935
O      1.84359107     1.70298602    -2.41084956
C      0.66924470     1.04431487    -2.86373674
C      0.37856825    -0.37008528    -2.33215802
O     -0.54740911    -0.43888403    -1.26522327
C     -0.12265571    -0.04661587     0.02933050
H     -0.32979697     1.71905221     1.24226300
H     -0.73015059     1.94461572    -0.44231729
H      1.30325470     3.17461295    -0.12240292
H      1.97494703     1.96448839     0.95723507
H      3.25612136     2.00780670    -1.04326084
H      2.47078200     0.44647668    -0.88138540
H     -0.22573831     1.65702060    -2.67870041
H      0.79875233     0.98272940    -3.95024906
H     -0.10185709    -0.93048274    -3.14104993
H      1.31484720    -0.89670880    -2.09087391
H      0.81176517    -0.56189019     0.30528471
H     -0.90426831    -0.43018091     0.69238740
      20
Molecule      17975 -1860.93455118   C1CCOCOCC1
C      0.13156804     1.49535405     0.35957238
C      1.59634543     1.91454477     0.13992176
C      2.15321535     1.57634466    -1.24669253
O      1.15885957     1.82806750    -2.24078459
C      0.82833362     0.70598229    -3.01420201
O      0.52208462    -0.43428742    -2.26463868
C     -0.59360661    -0.32432368    -1.38405644
C     -0.23326625     0.02685334     0.06702357
H     -0.11416737     1.71235073     1.40563951
H     -0.51307056     2.14250514    -0.24538206
H      1.66369830     2.99597745     0.30781281
H      2.24279689     1.44474754     0.89274719
H      3.03611193     2.18903465    -1.46940031
H      2.45254809     0.52460267    -1.28356602
H     -0.02409184     1.02806507    -3.62989172
H      1.66312917     0.39656099    -3.65981642
H     -1.31797991     0.40320178    -1.77964350
H     -1.07118959    -1.31060948    -1.39740090
H      0.56369016    -0.64964511     0.40189420
H     -1.11754672    -0.23032272     0.66474650
      20
Molecule      17976 -1853.19296686   C1COCCCOC1
C      0.00390187     1.50076827     0.19651626
C      1.40181394     2.11450408     0.00197367
O      2.20255243     1.48041219    -0.97592534
C      1.90711973     1.76311109    -2.32956978
C      0.67355154     1.03490776    -2.89239776
C      0.46034052    -0.38500712    -2.32801532
O     -0.47298343    -0.45158173    -1.26460112
C     -0.04875921    -0.03093423     0.01970748
H     -0.32703004     1.76048277     1.20959744
H     -0.73151556     1.93937559    -0.48506223
H      1.32159675     3.19342398    -0.20856725
H      1.97124569     2.00592849     0.93178098
H      1.81420999     2.85061911    -2.48292696
H      2.79681593     1.43221834    -2.87686278
H     -0.24679942     1.60195850    -2.72160840
H      0.79834081     0.97760912    -3.98071823
H      0.02932742    -1.02159597    -3.10697083
H      1.42210624    -0.82656227    -2.02817569
H      0.92295946    -0.47955264     0.27344324
H     -0.79666714    -0.44707333     0.70180088
      18
Molecule      17977 -1670.18108524   C1COCOCCO1
C     -0.03530311     1.40257484     0.04857209
C      1.39924893     1.95163465     0.01083191
O      2.24941257     1.35491293    -0.95545531
C      1.91709260     1.55455079    -2.29568826
O      0.71762012     0.93553066    -2.68992472
C      0.60197870    -0.43615117    -2.31587628
C     -0.42797626    -0.59954290    -1.19969706
O     -0.06525215    -0.01434991     0.03448688
H     -0.49101371     1.73727012     0.99112533
H     -0.62979548     1.80995986    -0.77586995
H      1.35745309     3.04529490    -0.12684340
H      1.88970515     1.74849176     0.96707255
H      1.77771138     2.61983129    -2.53207775
H      2.77223699     1.15234061    -2.85730109
H      0.26102174    -0.99689276    -3.19622326
H      1.56927830    -0.83711305    -1.99493305
H     -1.38993248    -0.19112431    -1.54882225
H     -0.56842358    -1.66767229    -0.99796727
      18
Molecule      17978 -1798.55508989   C#CC1CC2CCC12
C      0.06629829    -1.22307243     0.16894704
C      0.02925878    -0.02346469     0.07809500
C      0.00433696     1.42255607    -0.00285997
C     -0.36237150     2.24582206     1.28387016
C      0.87817945     3.15670423     1.06401832
C      2.12068365     2.76730089     1.89935883
C      2.49502945     1.69300514     0.83163727
C      1.35383222     2.20453509    -0.09081237
H      0.08995265    -2.28216473     0.23922757
H     -0.64408473     1.72865449    -0.83059986
H     -1.33268950     2.74328697     1.22874032
H     -0.32555519     1.66072209     2.20608207
H      0.67178077     4.21751226     0.91633320
H      2.85799575     3.57266520     1.95655184
H      1.92554331     2.41066416     2.91542199
H      3.49641289     1.80434797     0.41027178
H      2.37447757     0.65385137     1.14796260
H      1.64618073     2.54875074    -1.08347934
      16
Molecule      17979 -1609.57684824   C#CC1CC2COC12
C      0.17451178    -1.19918476     0.18912538
C      0.09952266    -0.00235491     0.10093010
C      0.00400759     1.43768577     0.01253905
C     -0.38653436     2.25408018     1.30023616
C      0.86951966     3.14864331     1.12257287
C      2.12923966     2.59947220     1.81100822
O      2.41153056     1.72278018     0.69234876
C      1.32764057     2.26556832    -0.07187817
H      0.25075581    -2.25553711     0.26294398
H     -0.64848434     1.72062379    -0.82150438
H     -1.33971781     2.77717020     1.20547482
H     -0.39873869     1.66711158     2.22114979
H      0.73110642     4.22759144     1.08002607
H      2.93503313     3.33124564     1.95095900
H      1.97689393     2.04689501     2.74629872
H      1.64272471     2.61225413    -1.05985942
      16
Molecule      17980 -1610.26397111   C#CC1CC2OCC12
C     -0.36207721    -1.22470506    -0.48696736
C     -0.21357081    -0.05510725    -0.24678200
C     -0.01387225     1.34572147     0.06113584
C     -0.05786966     1.79853065     1.57010657
C      1.35227309     2.41312857     1.41717875
O      2.39910422     1.50850240     1.81274281
C      2.56590824     1.03396621     0.45245738
C      1.43311280     1.93644263    -0.05936485
H     -0.50386227    -2.25459144    -0.70328121
H     -0.70646875     1.95028334    -0.53233681
H     -0.85739028     2.51263289     1.78046209
H     -0.09122419     0.98636472     2.29734503
H      1.52271365     3.43333012     1.77027376
H      3.55909459     1.29044760     0.06390753
H      2.40642171    -0.04619467     0.36009678
H      1.63490696     2.57216525    -0.91980650
      15
Molecule      17981 -1482.31604539   C#CC1NC2COC12
C      0.09545147    -1.19469275     0.16641944
C      0.06556600     0.00536494     0.11073793
C      0.02885614     1.45246302     0.01569583
N     -0.31497434     2.19404861     1.27585140
C      0.84504769     3.10353912     1.10690546
C      2.07878674     2.58552349     1.86627422
O      2.43220661     1.71855347     0.75297984
C      1.37778729     2.23895280    -0.05873788
H      0.13265074    -2.25407198     0.22795754
H     -0.60481598     1.75128915    -0.83153187
H     -1.21427168     2.65765460     1.22487428
H      0.64330451     4.17448651     1.07552977
H      2.86619784     3.32776932     2.04806116
H      1.85955364     2.02518370     2.77994657
H      1.71597205     2.56579579    -1.04426067
      16
Molecule      17982 -1610.30726926   C#CC1OC2CCC12
C     -0.40916744    -1.17275107    -0.65458782
C     -0.22633386    -0.03721104    -0.30388481
C     -0.00273555     1.33852311     0.10517559
O     -0.02538712     1.54340715     1.54539726
C      1.24827329     2.22691954     1.52053906
C      2.43361870     1.29693666     1.85816688
C      2.58190947     0.95812861     0.33919958
C      1.42587492     1.93689650     0.00428134
H     -0.57809301    -2.17570782    -0.96108982
H     -0.75170632     1.98597420    -0.37181151
H      1.19142302     3.21631568     1.98133898
H      3.29751978     1.82305992     2.27355378
H      2.16598548     0.47070424     2.51969704
H      3.53921643     1.26910240    -0.08405304
H      2.39891172    -0.08061484     0.05605871
H      1.58525087     2.68747329    -0.76804519
      15
Molecule      17983 -1482.49927816   C#CC1OC2CNC12
C      0.06147908    -1.18139175     0.19947436
C      0.06731014     0.01775907     0.12209493
C      0.04913645     1.45974264    -0.00957242
O     -0.31330288     2.17906445     1.21006211
C      0.83060823     3.04799332     1.10575831
C      2.05760742     2.57261951     1.91248503
N      2.43610768     1.66305098     0.79067195
C      1.39492446     2.23658440    -0.08292977
H      0.06921022    -2.24034254     0.27899853
H     -0.63364595     1.75429878    -0.81920381
H      0.55922140     4.10544385     1.11574087
H      2.77592364     3.38038420     2.10281437
H      1.83373782     2.05580089     2.85066716
H      3.37855439     1.79358092     0.44705420
H      1.70331930     2.62425596    -1.05443192
      14
Molecule      17984 -1419.60337657   C#CC1OC2COC12
C      0.13932584    -1.13940286     0.27916270
C      0.09965157     0.05449349     0.15017312
C      0.04289115     1.49009401    -0.02519417
O     -0.34947903     2.23530483     1.17125875
C      0.82951986     3.05556935     1.11513359
C      2.02699534     2.45358320     1.86931210
O      2.44012998     1.72079755     0.68171615
C      1.38186782     2.28150119    -0.09479878
H      0.18391983    -2.19409620     0.39675149
H     -0.63134422     1.75048817    -0.85267494
H      0.61570219     4.12232763     1.18932094
H      2.79895454     3.16984641     2.17565477
H      1.76365977     1.79557525     2.70297355
H      1.70529149     2.66511962    -1.06346409
      17
Molecule      17985 -1716.99705669   N#CC1CC2CCC12
N      0.08936409    -1.15927453     0.16517816
C      0.03574259    -0.00775417     0.06734411
C     -0.00532948     1.44207622    -0.02609062
C     -0.37794371     2.25453421     1.26375564
C      0.87817316     3.14936276     1.06717413
C      2.11100406     2.72551067     1.90098882
C      2.48885280     1.68100778     0.80499418
C      1.34791823     2.21482876    -0.10518028
H     -0.65658890     1.71854924    -0.85979888
H     -1.33942324     2.76519251     1.19046965
H     -0.36836132     1.66326640     2.18217499
H      0.68765233     4.21506953     0.93845913
H      2.85250203     3.52323405     1.99182403
H      1.90223718     2.33785131     2.90229734
H      3.48710285     1.81205698     0.38295421
H      2.38206247     0.63241945     1.09423949
H      1.63403374     2.57107068    -1.09467364
      16
Molecule      17986 -1586.73299353   N#CC1CC2CCN12
N      0.13013220    -1.14291605     0.35533450
C      0.05534804    -0.00090183     0.18775575
C     -0.02680517     1.44111736    -0.00458377
C     -0.46395989     2.29609800     1.22911907
C      0.86864672     3.05956393     1.06447320
C      2.07673316     2.56439325     1.88752940
C      2.40841662     1.63597179     0.68679331
N      1.27259306     2.19692295    -0.12333520
H     -0.64033778     1.62781731    -0.89161034
H     -1.36980664     2.88033777     1.06079362
H     -0.56787767     1.73962710     2.16268119
H      0.79078557     4.13514213     0.88775440
H      2.82816156     3.33071261     2.08707448
H      1.82944208     2.06527491     2.82785616
H      3.36531045     1.83743293     0.19882251
H      2.33917662     0.56138623     0.87666594
      15
Molecule      17987 -1527.51429743   N#CC1CC2COC12
N      0.19112804    -1.14053220     0.20540611
C      0.10878469     0.00817066     0.10502839
C     -0.00992016     1.45024175    -0.00467553
C     -0.40061214     2.26001499     1.28495478
C      0.86794157     3.13935353     1.12356445
C      2.12228968     2.55959061     1.79956835
O      2.39640740     1.71049089     0.65434042
C      1.31602954     2.27600580    -0.08911853
H     -0.67199888     1.69324606    -0.84118503
H     -1.34449852     2.79547071     1.17444072
H     -0.43717138     1.67046478     2.20315066
H      0.74319539     4.22014980     1.10317533
H      2.93524830     3.27819116     1.95734104
H      1.96415384     1.98202348     2.71773746
H      1.61783997     2.63413793    -1.07637564
      15
Molecule      17988 -1527.96986930   N#CC1CC2OCC12
N     -0.37877250    -1.12427115    -0.56032299
C     -0.23637113    -0.00686178    -0.29778354
C     -0.02951753     1.39010209     0.04495725
C     -0.06885348     1.79019709     1.56645519
C      1.35830341     2.37257530     1.43613765
O      2.37879941     1.42800823     1.79672475
C      2.54077009     1.00263641     0.41970765
C      1.42827491     1.94986389    -0.05835652
H     -0.72285507     1.99767285    -0.54166232
H     -0.85104842     2.51852417     1.78962790
H     -0.13066382     0.95837228     2.26880355
H      1.55174513     3.37458437     1.82593673
H      3.53767713     1.25760493     0.04161827
H      2.36628537    -0.07087095     0.28565090
H      1.63918440     2.61014799    -0.89710152
      16
Molecule      17989 -1587.74014622   N#CC1CN2CCC12
N      0.11477845    -1.14641737     0.33731402
C      0.04484489    -0.00483336     0.16312046
C     -0.01187376     1.43286300    -0.02110568
C     -0.35985612     2.31548890     1.22567252
N      0.88523228     3.12017806     1.06410166
C      2.01742259     2.61716309     1.91076622
C      2.52055418     1.68574508     0.77261492
C      1.33818020     2.21673203    -0.06363789
H     -0.64509031     1.65916703    -0.88179839
H     -1.26881042     2.90996542     1.10449186
H     -0.42056661     1.76544820     2.16996587
H      2.70449612     3.42412139     2.17927067
H      1.69238104     2.12012765     2.83093622
H      3.50084931     1.94320336     0.36786147
H      2.50052867     0.61392957     0.98176157
H      1.57093301     2.67758679    -1.02653895
      16
Molecule      17990 -1590.36062577   N#CC1NC2CCC12
N     -0.00477930    -1.15040322     0.02113367
C     -0.00683388     0.00534258    -0.00026455
C      0.01258740     1.47033470    -0.04365793
N     -0.27666572     2.14592403     1.24419030
C      0.85659229     3.09485421     1.05467306
C      2.07427568     2.72313978     1.92731775
C      2.48459989     1.65601795     0.86209979
C      1.38807231     2.19143823    -0.10385902
H     -0.63040419     1.79283635    -0.87361225
H     -1.19747373     2.56327681     1.30008358
H      0.57924469     4.14508302     0.93603529
H      2.79975438     3.53826855     2.00271963
H      1.83416768     2.35872474     2.92783793
H      3.50152879     1.75997919     0.47940196
H      2.33796693     0.61722604     1.16591516
H      1.70588421     2.55237655    -1.07987942
      15
Molecule      17991 -1463.33451146   N#CC1NC2CNC12
N      0.01810273    -1.14563637    -0.02400306
C      0.02022261     0.00971141    -0.00875166
C      0.01118255     1.47167036    -0.03902355
N     -0.29951613     2.14265730     1.25128753
C      0.83609439     3.08550782     1.09448251
C      2.08914291     2.65215150     1.88983061
N      2.38540576     1.64585044     0.83193519
C      1.38327001     2.21963130    -0.07519201
H     -0.62743799     1.79628622    -0.87183008
H     -1.21740190     2.56845421     1.28452764
H      0.58769337     4.14564873     1.03244286
H      2.83348657     3.45560197     1.96857611
H      1.90481041     2.22196872     2.87862862
H      3.33379786     1.63405596     0.48174082
H      1.72223018     2.58318538    -1.04614663
      14
Molecule      17992 -1399.44839993   N#CC1NC2COC12
N      0.07546091    -1.13408724     0.13312914
C      0.04903545     0.01956318     0.07877553
C      0.00824122     1.47695379    -0.01831813
N     -0.33038767     2.19214088     1.24452466
C      0.84237171     3.09109083     1.10425494
C      2.06540972     2.53962485     1.85785964
O      2.40676637     1.68808723     0.72548844
C      1.36969501     2.24358104    -0.07790562
H     -0.62650389     1.75467044    -0.86989962
H     -1.22955030     2.65641229     1.21490670
H      0.65080140     4.16376487     1.09396099
H      2.86422404     3.26512324     2.05184063
H      1.83772879     1.96427449     2.75930542
H      1.71071580     2.58251283    -1.05766000
      15
Molecule      17993 -1526.71610538   N#CC1OC2CCC12
N     -0.40947000    -1.03447098    -0.77762417
C     -0.24726476     0.04346476    -0.39344677
C     -0.01996194     1.41308891     0.07561710
O     -0.05588681     1.54017371     1.51154882
C      1.24535740     2.18204448     1.53717336
C      2.39423208     1.19443390     1.82777704
C      2.55095790     0.94483106     0.29225071
C      1.42334880     1.97246394     0.00584132
H     -0.76426930     2.06903195    -0.39423938
H      1.21056150     3.14385542     2.05284699
H      3.26844818     1.66452971     2.28525536
H      2.09130027     0.33841877     2.43347859
H      3.51759657     1.26287272    -0.10243846
H      2.35504994    -0.07124579    -0.05711314
H      1.60256020     2.75926722    -0.72412008
      14
Molecule      17994 -1399.20743630   N#CC1OC2CNC12
N      0.08966776    -1.12267584     0.15174974
C      0.07639907     0.03064504     0.08803206
C      0.03486193     1.48557807    -0.04223954
O     -0.32868742     2.17487575     1.17825684
C      0.82644799     3.04113063     1.10174082
C      2.04411404     2.53816370     1.90344440
N      2.40493935     1.63890836     0.76955018
C      1.38804722     2.24700245    -0.10227937
H     -0.65466209     1.75257470    -0.85392783
H      0.55633568     4.09740658     1.13169945
H      2.77198702     3.33571441     2.09902043
H      1.81614631     2.01487501     2.83654142
H      3.35599557     1.72005941     0.43606171
H      1.70402427     2.64817063    -1.06515721
      13
Molecule      17995 -1335.30187197   N#CC1OC2COC12
N      0.15504278    -1.08611809     0.29719974
C      0.10687486     0.05936267     0.15673632
C      0.03233257     1.50450958    -0.04143650
O     -0.36101537     2.23781796     1.14521549
C      0.82875393     3.05311966     1.10511202
C      2.01499530     2.43352367     1.86046871
O      2.42177745     1.70113821     0.66716292
C      1.37895828     2.28163294    -0.10944637
H     -0.64659696     1.72546109    -0.87470297
H      0.61571254     4.11857249     1.18654453
H      2.79419696     3.13984082     2.16849863
H      1.74466093     1.77429452     2.69023227
H      1.70545051     2.66478301    -1.07659851
      18
Molecule      17996 -1771.31364882   O=CC1CC2CCC12
O     -0.11598423     0.01497220    -0.12978875
C      0.00744375     1.21443756    -0.13481634
C      1.31665710     1.94496036    -0.03042160
C      1.53261830     3.20099004    -0.93564140
C      2.03579339     4.01887480     0.28889985
C      0.97794760     4.94724248     0.92943645
C      0.41934221     3.73905311     1.74317913
C      1.58558740     2.84116894     1.22268765
H     -0.88800724     1.87323789    -0.22722354
H      2.11848106     1.21219895    -0.14746022
H      2.25319467     3.05128213    -1.74177499
H      0.61033951     3.59641009    -1.37561846
H      3.06540316     4.37387162     0.23274114
H      1.41787425     5.71502623     1.57128326
H      0.28830587     5.43836170     0.23625386
H      0.43786442     3.88374823     2.82542328
H     -0.58902824     3.41746819     1.47418780
H      2.21971717     2.39797772     1.99090349
      17
Molecule      17997 -1643.65939754   O=CC1CC2CCN12
O     -0.65561653     0.96924288    -0.61566316
C      0.12346076     1.08138383     0.29707451
C      1.40370012     1.87405884     0.23861468
C      1.60519632     2.91028159    -0.88924378
C      1.94355659     3.92508668     0.23074468
C      0.81572128     4.86548977     0.69443380
C      0.35188116     3.71016292     1.61948292
N      1.59581227     2.91020059     1.31642476
H     -0.05785880     0.58425601     1.27780740
H      2.22409142     1.14470534     0.30947058
H      2.40486274     2.69177986    -1.59887845
H      0.68977069     3.12780177    -1.44552023
H      2.96546117     4.31321523     0.23126083
H      1.17525837     5.74161664     1.23834867
H      0.11372066     5.19339366    -0.07596930
H      0.27594709     3.95061409     2.68303545
H     -0.58493968     3.23224606     1.31191648
      16
Molecule      17998 -1585.94295911   O=CC1CC2COC12
O     -0.84895145     1.41460094    -0.36557469
C      0.08606736     1.25819337     0.37749342
C      1.44003241     1.89236634     0.19292281
C      1.58843784     2.95942214    -0.92743620
C      1.92065557     4.03898830     0.13735076
C      0.69167985     4.68701643     0.80545478
O      0.61371024     3.63071011     1.79978980
C      1.77949364     2.98277550     1.26632831
H     -0.00232766     0.61920122     1.28473284
H      2.19638967     1.09893617     0.16705810
H      2.41287830     2.75514221    -1.61291697
H      0.67812641     3.12707794    -1.50703188
H      2.80163802     4.66058357    -0.01343180
H      0.87777987     5.65699636     1.28162503
H     -0.21679416     4.74968864     0.19532963
H      2.51918023     2.74475185     2.03462864
      16
Molecule      17999 -1584.53482786   O=CC1CC2OCC12
O     -0.20143699     0.19571522     0.61085755
C      0.26666632     0.83469283    -0.29818369
C      1.21314500     1.99333545    -0.15235085
C      0.80700897     3.35372219    -0.82945944
C      1.03262645     4.05742953     0.53343943
O     -0.17455861     4.18710981     1.29856061
C      0.10010542     2.96021353     2.02661839
C      1.38530436     2.70489619     1.21538090
H      0.01284875     0.59235766    -1.35745724
H      2.17809367     1.65434549    -0.55007206
H      1.47363389     3.66883683    -1.63508207
H     -0.22910615     3.42306807    -1.16903026
H      1.64787284     4.96086558     0.55093864
H      0.28485737     3.16863179     3.08738814
H     -0.70253941     2.22485211     1.93705432
H      2.29930601     2.50804481     1.77252630
      15
Molecule      18000 -1458.60434509   O=CC1NC2COC12
O     -0.70389364     0.70434163     0.41304021
C      0.30085061     0.71568100    -0.25020009
C      1.42401974     1.71449316    -0.05451294
N      2.75340897     1.26755057    -0.55008177
C      2.93443724     2.50342976    -1.35111747
C      2.45502930     2.31454614    -2.79986356
O      1.07742514     2.56671382    -2.40327233
C      1.46880484     2.90461014    -1.06331678
H      0.47963505    -0.00576735    -1.07512559
H      1.40598264     2.07736109     0.98025485
H      3.44230428     1.13152882     0.17884113
H      3.81956731     3.10712664    -1.14954265
H      2.80104516     3.07585765    -3.50992948
H      2.59602275     1.31197662    -3.21469152
H      1.08325108     3.87112522    -0.73492097
      16
Molecule      18001 -1584.28507909   O=CC1OC2CCC12
O      0.16821548    -0.06045883    -0.59129090
C      0.09494786     1.06246953    -0.16714488
C      1.25161912     2.02151870    -0.03217269
O      2.54812869     1.45757376    -0.25760307
C      2.85648832     2.43258322    -1.27740152
C      2.56167958     1.92210395    -2.70552352
C      1.12690130     2.53358670    -2.61583447
C      1.43312445     3.05490823    -1.18282539
H     -0.87885422     1.50972225     0.14778950
H      1.18521953     2.50207725     0.95741441
H      3.79362210     2.95686889    -1.07513699
H      3.18782719     2.37452705    -3.47875025
H      2.61401432     0.83514670    -2.78819913
H      0.95905354     3.34767437    -3.32397727
H      0.29943464     1.82683362    -2.70481576
H      1.21763506     4.09621377    -0.95047249
      15
Molecule      18002 -1458.83966114   O=CC1OC2CNC12
O     -0.71033515     0.78163285     0.29938628
C      0.35246804     0.71603516    -0.26140217
C      1.45437843     1.73778953    -0.05702451
O      2.74893324     1.29553148    -0.53380093
C      2.91017389     2.46239319    -1.36733028
C      2.44884658     2.26338636    -2.82530470
N      1.03560417     2.50483496    -2.40627964
C      1.46858625     2.92525776    -1.05050013
H      0.60807960    -0.09383033    -0.97583604
H      1.49172969     2.03671844     0.99794886
H      3.83920648     2.99791699    -1.16479757
H      2.85595578     3.02878095    -3.49820832
H      2.62947171     1.27228977    -3.25272306
H      0.56234053     3.22868979    -2.93145797
H      1.15691093     3.90836422    -0.69858955
      14
Molecule      18003 -1395.00500538   O=CC1OC2COC12
O     -0.66289559     0.69968954     0.29930896
C      0.38673884     0.69550718    -0.28733633
C      1.46784653     1.73349685    -0.05177753
O      2.77966885     1.32338345    -0.51118050
C      2.90849372     2.47668830    -1.36632558
C      2.36195941     2.24231008    -2.78106111
O      1.01816279     2.59848300    -2.34991436
C      1.47662367     2.93437787    -1.02993641
H      0.64433728    -0.06460804    -1.05492059
H      1.47951627     2.02469755     1.00551325
H      3.84155091     3.02036186    -1.21658677
H      2.72776828     2.94239847    -3.54180315
H      2.43393186     1.21337851    -3.14700993
H      1.13156598     3.90848577    -0.68301726
      17
Molecule      18004 -1667.54554547   O=CN1CC2CCC12
O     -0.04844257    -0.01145298     0.50191141
C      0.00961808     1.19941318     0.42347687
N      1.09878647     1.89097852     0.02583670
C      2.43498288     1.42289413    -0.35364694
C      2.82887462     2.90143520    -0.61359962
C      2.46775147     3.43520307    -2.02858784
C      1.08007562     3.92182719    -1.50453593
C      1.39923840     3.31707419    -0.11162932
H     -0.83542985     1.87304473     0.67904140
H      2.96352178     0.93876489     0.47503451
H      2.45240927     0.75453013    -1.22114230
H      3.74815557     3.25764672    -0.15320906
H      3.11443306     4.24352227    -2.37594903
H      2.43720244     2.66687095    -2.80552426
H      0.99507605     5.01139506    -1.47482940
H      0.19382508     3.51567495    -1.99672288
H      1.19645378     3.91872740     0.77764379
      15
Molecule      18005 -1477.40452878   O=CN1CC2OCC12
O     -0.02086804    -0.04281550     0.33323763
C      0.01536900     1.16952403     0.31914717
N      1.11160435     1.89957338     0.01134335
C      2.47129447     1.47770526    -0.35402788
C      2.82668318     2.97857573    -0.51405060
O      2.57873342     3.48554838    -1.83428981
C      1.24960987     3.93926073    -1.47575723
C      1.37983162     3.33261622    -0.06356197
H     -0.85226067     1.81516902     0.57031745
H      2.98822984     0.95444500     0.45778255
H      2.53843311     0.89299810    -1.27528823
H      3.75002998     3.35348445    -0.07148284
H      1.18973461     5.03474975    -1.48885968
H      0.46940810     3.51572185    -2.11672980
H      1.09123028     3.92704282     0.80394329
      16
Molecule      18006 -1528.09599870   CN=C1NC2COC12
C      0.10917338     1.42540550    -0.13762325
N      0.09850669    -0.02923676    -0.15148146
C      0.52391416    -0.63032334     0.86855051
N      1.11293243    -0.24371567     2.09468995
C      1.16380296    -1.60974896     2.62371657
C     -0.15025952    -2.16579091     3.20696447
O     -0.63069502    -2.54268762     1.89701559
C      0.59095768    -2.10326732     1.26081479
H      0.91803952     1.85525884     0.47304303
H      0.22225629     1.79590063    -1.16054262
H     -0.84546775     1.81397919     0.24227739
H      0.85469380     0.56963191     2.63770850
H      2.11224713    -1.90589082     3.07064260
H     -0.02177438    -3.04743087     3.84733756
H     -0.80309466    -1.44101295     3.70808219
H      1.01730757    -2.84131169     0.58183652
      17
Molecule      18007 -1658.50062399   CN=C1OC2CCC12
C      0.16947850     1.41568405    -0.12576311
N      0.38150122    -0.02493337    -0.14387995
C      0.56570987    -0.62946117     0.93425176
O      0.61922706    -0.14734021     2.24359393
C      0.90608865    -1.48046956     2.76171865
C     -0.37225030    -2.22881202     3.19207976
C     -0.50717188    -2.81042980     1.74878543
C      0.80068069    -2.06684892     1.32610926
H      0.89765926     1.89248794    -0.79088987
H     -0.82428935     1.63727335    -0.53130638
H      0.25020655     1.86874769     0.86924052
H      1.79333965    -1.47780357     3.39450545
H     -0.19028104    -2.99292549     3.95178084
H     -1.17322135    -1.57153433     3.53556339
H     -0.39954418    -3.89599975     1.71419718
H     -1.39898079    -2.53112284     1.18531737
H      1.57635038    -2.61944293     0.80042240
      16
Molecule      18008 -1528.68146504   CN=C1OC2CNC12
C      0.01199530     1.42302575     0.26426135
N     -0.06665305    -0.02302138     0.41715981
C     -1.07045077    -0.63094032    -0.00422952
O     -2.23894600    -0.15009328    -0.61210110
C     -2.83470528    -1.47707060    -0.62442328
C     -2.55990352    -2.27131463    -1.91453216
N     -1.22156647    -2.67873544    -1.39093636
C     -1.52332425    -2.07672253    -0.05950990
H      0.84367041     1.66572936    -0.40669851
H     -0.90178171     1.88191149    -0.13065200
H      0.24392751     1.87154649     1.23599520
H     -3.82165256    -1.48055438    -0.16448563
H     -3.26454718    -3.10170462    -2.04416622
H     -2.52137562    -1.68372071    -2.83671464
H     -1.09838085    -3.68257520    -1.34579422
H     -1.40818902    -2.70338256     0.82388851
      15
Molecule      18009 -1464.88383234   CN=C1OC2COC12
C     -0.16967940     1.38587375    -0.19469362
N     -0.11806337    -0.06825893    -0.24757313
C     -1.12237554    -0.73361849     0.07215988
O     -2.38157668    -0.32557276     0.54026001
C     -2.81864158    -1.70183077     0.69776271
C     -3.43639193    -2.27808673    -0.58017413
O     -2.13035043    -2.66835048    -1.07834255
C     -1.47791227    -2.20771843     0.12537078
H      0.66018394     1.74747098     0.42141170
H     -0.01468024     1.78236713    -1.20409005
H     -1.10933200     1.78721545     0.20164617
H     -3.24598412    -1.89279552     1.67967476
H     -4.07530446    -3.15527639    -0.42396962
H     -3.94113326    -1.55115779    -1.22427430
H     -0.77478188    -2.92558473     0.54654315
      22
Molecule      18010 -2079.74082793   CCC1CC2CCC12
C     -0.19897906     1.52138336     0.04904272
C     -0.00845207     0.00239942    -0.03108658
C      0.75432902    -0.56160767     1.16169756
C      0.08486904    -0.57138115     2.57345864
C      0.58767860    -2.02744685     2.80413372
C     -0.47183699    -3.12450408     2.55545978
C     -0.18095581    -3.04795326     1.02555629
C      1.01782344    -2.08595423     1.29320643
H      0.76569454     2.04057410     0.07467753
H     -0.75867819     1.90046594    -0.81177302
H     -0.74899728     1.80399595     0.95334066
H     -0.99159826    -0.47930096    -0.10622729
H      0.52734297    -0.25256783    -0.95558829
H      1.72021268    -0.04525339     1.23306902
H      0.45571051     0.17815797     3.27650461
H     -1.00816205    -0.49472875     2.54579167
H      1.28685398    -2.16537470     3.63032748
H     -0.18760335    -4.09038407     2.98277177
H     -1.49172936    -2.89552884     2.88090141
H      0.10392394    -4.00062545     0.57302602
H     -0.98749585    -2.62473827     0.42127107
H      1.99127078    -2.45017793     0.95890212
      20
Molecule      18011 -1893.31780484   CCC1CC2COC12
C     -0.28596144     1.40112127     0.01413975
C      0.03490450    -0.09661774    -0.00714523
C      0.80884968    -0.55963862     1.22012300
C      0.10816213    -0.53946179     2.62184187
C      0.50637813    -2.02608304     2.84844869
C     -0.53083989    -3.03359011     2.33560622
O     -0.05374482    -2.90186702     0.97502146
C      1.05820002    -2.07751083     1.39498128
H      0.62864173     2.00457671     0.03806574
H     -0.85664045     1.69727655    -0.87153820
H     -0.87960753     1.66928564     0.89511508
H     -0.88810420    -0.68224654    -0.08019357
H      0.61670066    -0.33550402    -0.90734102
H      1.76939840    -0.03194468     1.27837037
H      0.54109181     0.16384678     3.33614764
H     -0.97353228    -0.37245066     2.59181939
H      1.07806755    -2.27545957     3.74097261
H     -0.39392357    -4.05952514     2.70304375
H     -1.58735398    -2.75438297     2.43780242
H      2.01831539    -2.49771812     1.08007475
      20
Molecule      18012 -1892.11110413   CCC1CC2OCC12
C      0.10153489     1.51014756     0.15560125
C      0.02923777    -0.01621266     0.03736365
C      0.64802757    -0.53478502    -1.25622939
C      2.20600594    -0.47384575    -1.42411757
C      2.21861228    -1.98385994    -1.75400288
O      2.46725713    -2.80597127    -0.59458898
C      1.04985046    -2.99456542    -0.37031729
C      0.68041974    -2.06858017    -1.54254572
H      1.13869399     1.86061702     0.11992865
H     -0.44012099     1.99688879    -0.66315370
H     -0.33411394     1.85784240     1.09730430
H      0.53704125    -0.46752060     0.89877963
H     -1.01879399    -0.34035739     0.09299142
H      0.16480499    -0.03112459    -2.10121617
H      2.55095080     0.17971057    -2.22960216
H      2.76832639    -0.24450532    -0.51482420
H      2.76366943    -2.33073908    -2.63608694
H      0.76169150    -4.04281602    -0.52336934
H      0.74085346    -2.68990466     0.63656486
H     -0.02822327    -2.45622561    -2.27406007
      20
Molecule      18013 -1895.61699953   CCC1OC2CCC12
C      0.27760742     1.46744971     0.12199436
C      0.03593646    -0.04334381     0.02953428
C      0.53865255    -0.61935464    -1.28127737
O      1.98077323    -0.49481581    -1.44585684
C      2.10390792    -1.87782082    -1.83487835
C      2.52238886    -2.79386842    -0.66299033
C      1.01430039    -3.04464210    -0.34019147
C      0.60113377    -2.14210562    -1.53691018
H      1.34377252     1.68898496     0.02018198
H     -0.25359094     2.00301649    -0.67261596
H     -0.06498467     1.86561854     1.08165785
H      0.53379146    -0.54574838     0.86602074
H     -1.03668033    -0.26387164     0.11509127
H      0.03467943    -0.10599621    -2.11578577
H      2.59357033    -1.99519194    -2.80578436
H      3.05951487    -3.69502272    -0.97162003
H      3.10561315    -2.27633418     0.10173785
H      0.71518027    -4.08560184    -0.48213992
H      0.66740217    -2.72911601     0.64611540
H     -0.11237766    -2.55010442    -2.25207318
      18
Molecule      18014 -1707.27442498   CCC1OC2COC12
C      0.27952188     1.36235669     0.19748878
C     -0.01466204    -0.12309106    -0.03430996
C      0.55318857    -0.62625876    -1.34544277
O      2.00517390    -0.46924516    -1.45939145
C      2.18105432    -1.85254968    -1.80384275
C      2.40487809    -2.75502598    -0.58257060
O      0.97135674    -2.90390569    -0.39277633
C      0.68574424    -2.14541331    -1.58244304
H      1.35776874     1.54448238     0.18952860
H     -0.17128714     1.98600400    -0.58257617
H     -0.11656573     1.69438399     1.16161216
H      0.39543959    -0.73011550     0.77857910
H     -1.09846582    -0.29995152    -0.04504427
H      0.07194772    -0.12519914    -2.19914632
H      2.76778919    -2.00345353    -2.71142979
H      2.87447558    -3.72332696    -0.79779935
H      2.89951021    -2.27409172     0.26750308
H     -0.01203079    -2.65022603    -2.25272819
      19
Molecule      18015 -1764.76872506   CCN1CC2OCC12
C      0.04591540     1.54035080    -0.06237316
C      0.07966535     0.02692255     0.13985274
N     -1.25038653    -0.54702940     0.07268459
C     -2.16726208    -0.31379991     1.22019464
C     -2.52147605    -1.81228499     1.23651606
O     -3.51221974    -2.20759114     0.26929072
C     -2.49571276    -2.57390498    -0.70128185
C     -1.38674264    -2.01573094     0.20439166
H      1.05631639     1.95858430    -0.02220220
H     -0.40066963     1.78795674    -1.02950081
H     -0.54720763     2.02910199     0.71792188
H      0.68362810    -0.43758510    -0.64934882
H      0.58316578    -0.20316663     1.10157666
H     -1.63793122    -0.01335242     2.13922956
H     -2.98799016     0.38396427     1.02731857
H     -2.64293021    -2.31749076     2.19681197
H     -2.47054255    -3.66147177    -0.85138411
H     -2.62466162    -2.06036707    -1.65937341
H     -0.46631740    -2.58318868     0.35918511
      20
Molecule      18016 -1889.27099627   COC1CC2CCC12
C      0.19393448     1.19265429     0.26015847
O     -0.22768016    -0.08218601    -0.16631639
C      0.49186943    -0.56781090    -1.26907258
C      1.95639183    -1.07287597    -1.05676769
C      1.58118745    -2.40831640    -1.76562608
C      1.25639627    -3.57017423    -0.79957916
C     -0.18192469    -2.99978314    -0.60854637
C      0.06880113    -1.96664466    -1.74575566
H      1.24507440     1.19273049     0.58612241
H      0.08236922     1.94511430    -0.53689492
H     -0.43547710     1.47944198     1.10624097
H      0.45058174     0.16125503    -2.09457466
H      2.73299822    -0.47716822    -1.54166913
H      2.22110484    -1.20018293    -0.00229143
H      2.12796556    -2.63335665    -2.68178611
H      1.25175104    -4.54140880    -1.30264778
H      1.88646934    -3.65036022     0.09196110
H     -0.98483009    -3.71080566    -0.81329246
H     -0.37497735    -2.53406071     0.35945464
H     -0.59676776    -2.02229345    -2.60796613
      18
Molecule      18017 -1699.89930619   COC1CC2COC12
C      0.10385490     0.68224997    -0.48732260
O     -0.46281316     0.01011200     0.61911245
C      0.48924637    -0.46654566     1.52164664
C     -0.12258886    -1.39724649     2.60290638
C      0.80155100    -2.55436766     2.14199904
C      0.26004296    -3.35773653     0.94319681
O      0.83416541    -2.42813128    -0.00833441
C      1.41277011    -1.64070839     1.04172374
H      0.71737729     0.00681481    -1.09740328
H     -0.72384938     1.05527239    -1.09510619
H      0.72189970     1.53651137    -0.16799308
H      1.08365666     0.36056708     1.94553698
H      0.05680787    -1.05822771     3.62530843
H     -1.19289018    -1.57369780     2.47096260
H      1.37971060    -3.09039507     2.89260572
H      0.69089616    -4.35942170     0.82156235
H     -0.83174836    -3.42141803     0.85686177
H      2.47655944    -1.44143723     0.88382255
      18
Molecule      18018 -1700.99682025   COC1CC2OCC12
C     -0.01507251     1.52482005     0.22575795
O      0.53474032     0.26948620    -0.10697235
C      0.77768285    -0.54461287     1.00790591
C     -0.44206229    -1.22450548     1.72445488
C      0.18621529    -2.60729067     1.42238698
O     -0.33295284    -3.19685617     0.21738340
C      0.72217301    -2.60075592    -0.58011475
C      1.35739862    -1.93085351     0.65096408
H      0.65525225     2.09761105     0.88588643
H     -0.15128749     2.07791446    -0.70642725
H     -0.99003761     1.42739423     0.72571115
H      1.41677665    -0.01379058     1.73060333
H     -0.54214035    -0.97396832     2.78354471
H     -1.40211534    -1.08970996     1.22112141
H      0.28906636    -3.32930479     2.23594024
H      1.34523236    -3.37224047    -1.04781000
H      0.33838599    -1.92233278    -1.34816710
H      2.41761529    -2.10205818     0.83020521
      19
Molecule      18019 -1760.08938694   COC1CN2CCC12
C      0.11749008     1.16341968    -0.32665457
O     -0.01539878    -0.12873757     0.22340927
C     -1.33866376    -0.59281549     0.23575758
C     -1.94801770    -1.12677718    -1.09571617
N     -2.23764478    -2.45807314    -0.47135168
C     -1.15662911    -3.46170294    -0.74303576
C     -0.34899231    -3.01498345     0.50579122
C     -1.49870691    -2.02247281     0.78706091
H      1.17478158     1.43309976    -0.27270948
H     -0.20322909     1.19829697    -1.37869109
H     -0.46980514     1.90504199     0.23699582
H     -1.99145651     0.13631143     0.73907890
H     -2.85330702    -0.62255041    -1.44681892
H     -1.22396474    -1.17050856    -1.91842970
H     -1.54411605    -4.48389481    -0.69002081
H     -0.66613723    -3.33133622    -1.71403246
H     -0.21256011    -3.78282065     1.26959864
H      0.61119904    -2.53745186     0.30608489
H     -2.02097792    -2.12344545     1.74208819
      20
Molecule      18020 -1890.34843003   OCC1CC2CCC12
O     -0.06875083     1.41582644    -0.24558755
C      0.04689659     0.01020594    -0.05728458
C     -1.35593529    -0.55500025     0.02694908
C     -2.24695629    -0.57274733    -1.25139375
C     -2.67669425    -2.03568210    -0.93182428
C     -1.91797827    -3.12397076    -1.72484617
C     -0.74258102    -3.03993100    -0.70397232
C     -1.58136751    -2.07944302     0.19694027
H      0.81399804     1.77546372    -0.37195341
H      0.59693181    -0.45020155    -0.89297850
H      0.60028515    -0.22536055     0.86776743
H     -1.87767036    -0.02387351     0.83055739
H     -3.04858548     0.16799322    -1.26815458
H     -1.68364229    -0.47952330    -2.18612150
H     -3.73878438    -2.19056578    -0.73639791
H     -2.42014019    -4.09521706    -1.69898218
H     -1.68744067    -2.88807431    -2.76856928
H     -0.49493122    -3.99037788    -0.22556994
H      0.18588077    -2.61968825    -1.09918223
H     -1.77450915    -2.44050544     1.20875895
      18
Molecule      18021 -1704.11240476   OCC1CC2COC12
O      0.02019514     1.27671707    -0.35480213
C      0.02501665    -0.11196409    -0.04438430
C     -1.41756357    -0.56224678     0.05382838
C     -2.29319858    -0.53705369    -1.24016757
C     -2.67440125    -2.02885322    -1.01689024
C     -1.70705031    -3.02737562    -1.66689285
O     -0.76719049    -2.90157523    -0.57146653
C     -1.68717810    -2.08030074     0.18505597
H      0.92852831     1.54995035    -0.51208134
H      0.53677837    -0.69897407    -0.81947887
H      0.54208863    -0.30720736     0.90972828
H     -1.91190778    -0.01790274     0.86573520
H     -3.13245454     0.15901804    -1.19734523
H     -1.73912293    -0.34617989    -2.16378966
H     -3.73031069    -2.28929518    -0.96415470
H     -2.08774141    -4.05471341    -1.74092527
H     -1.26834574    -2.73715439    -2.63003299
H     -1.89036211    -2.50049530     1.17448597
      18
Molecule      18022 -1702.69109581   OCC1CC2OCC12
O     -0.04311509     1.39707095    -0.25492800
C      0.04074515    -0.01521716    -0.11909457
C     -1.37474034    -0.53640925     0.03238116
C     -2.30644923    -0.51700509    -1.22317204
C     -2.56082784    -2.03014024    -1.04243795
O     -1.65620200    -2.84759658    -1.81643511
C     -0.76348555    -3.00609495    -0.69019554
C     -1.61030658    -2.06885425     0.18990670
H      0.83462240     1.73313048    -0.45791981
H      0.52104661    -0.46487219    -1.00171966
H      0.64000384    -0.29859197     0.76301868
H     -1.83684052     0.00150286     0.86540661
H     -3.19055602     0.11532046    -1.11297075
H     -1.81537134    -0.27854041    -2.16960711
H     -3.58695653    -2.40650495    -1.06816428
H     -0.74904857    -4.04648103    -0.33938822
H      0.26430032    -2.70352062    -0.92413158
H     -1.88662550    -2.43323602     1.17874530
      17
Molecule      18023 -1580.94421868   OCC1NC2COC12
O      0.09065489     1.17179273    -0.46560498
C      0.05149767    -0.13806264     0.07536579
C     -1.39218296    -0.61074798     0.19595209
N     -2.14178218    -0.46657349    -1.10017859
C     -2.59677820    -1.88167323    -1.03213235
C     -1.63624544    -2.83673358    -1.75773160
O     -0.78709517    -2.92922189    -0.58219400
C     -1.69666648    -2.13223933     0.20059536
H     -0.38954022     1.10898057    -1.30169465
H      0.61230201    -0.85123802    -0.54336043
H      0.52842905    -0.09400565     1.06011966
H     -1.89602720    -0.09988244     1.02590789
H     -2.90940723     0.19115183    -1.03410137
H     -3.67085551    -2.05705903    -1.09434043
H     -2.05721787    -3.81735373    -2.01289807
H     -1.11601258    -2.41024117    -2.62135888
H     -1.97348366    -2.61277376     1.14122396
      18
Molecule      18024 -1707.04538402   OCC1OC2CCC12
O     -0.04063431     1.31073669    -0.44870943
C      0.07028388    -0.05613981    -0.09335962
C     -1.30462676    -0.62725208     0.19966484
O     -2.17404756    -0.48514393    -0.96239935
C     -2.56473402    -1.87414494    -0.89374201
C     -1.73781955    -2.78655232    -1.82854667
C     -0.74909053    -3.07344274    -0.65329096
C     -1.57894170    -2.14512989     0.27858645
H     -0.69362662     1.34710015    -1.15842089
H      0.56274319    -0.63228673    -0.89046921
H      0.70234511    -0.10737033     0.80050537
H     -1.73923384    -0.08067667     1.04807751
H     -3.65057775    -1.99412570    -0.85683145
H     -2.27447288    -3.67196243    -2.17950971
H     -1.32710579    -2.25689172    -2.69084357
H     -0.77841377    -4.11401238    -0.32252780
H      0.29678041    -2.80405899    -0.81281164
H     -1.86909221    -2.53621431     1.25267255
      17
Molecule      18025 -1581.31068421   OCC1OC2CNC12
O      0.03366009     1.25742361    -0.41821526
C      0.07071032    -0.09765541     0.00076715
C     -1.33752371    -0.62076839     0.20089408
O     -2.12663701    -0.47973584    -1.02551768
C     -2.56362818    -1.85109698    -0.96192596
C     -1.70042550    -2.83321984    -1.78040138
N     -0.72410499    -2.91848546    -0.65262545
C     -1.62461067    -2.13775498     0.23393701
H     -0.53169327     1.27687294    -1.19960400
H      0.59765695    -0.73856318    -0.71701503
H      0.61912320    -0.12413139     0.94928860
H     -1.83563377    -0.07526654     1.01390851
H     -3.65105843    -1.94656455    -0.98848709
H     -2.22320251    -3.77405631    -1.99413615
H     -1.27987990    -2.43452120    -2.70902080
H     -0.56114096    -3.86328636    -0.32849246
H     -1.90738983    -2.59460638     1.18290582
      16
Molecule      18026 -1518.29994838   OCC1OC2COC12
O      0.05094099     1.20798063    -0.45053738
C      0.06297123    -0.14304287    -0.02408027
C     -1.35430847    -0.63284490     0.20309377
O     -2.17024297    -0.46400562    -1.00293684
C     -2.57717193    -1.84499698    -0.97991675
C     -1.63845967    -2.77265933    -1.76323144
O     -0.77759022    -2.93194327    -0.60292086
C     -1.65825170    -2.14409393     0.21986368
H     -0.53364334     1.24059995    -1.21735957
H      0.56532202    -0.79948534    -0.74669872
H      0.62698988    -0.17906022     0.91444712
H     -1.82292730    -0.09141634     1.03546590
H     -3.65809592    -1.97451972    -1.04722083
H     -2.07707474    -3.73315272    -2.06114519
H     -1.12704018    -2.31043286    -2.61383451
H     -1.91489887    -2.63177907     1.16123287
      20
Molecule      18027 -1969.69762990   C1CC2=CCCCC12
C      0.00858424     1.56818766    -0.05663809
C      1.57199443     1.47723828     0.03095263
C      1.36318800     0.09024974     0.60326940
C      1.87398393    -0.66587206     1.56519358
C      1.08947976    -1.83507587     2.11666184
C     -0.26377382    -2.06268215     1.40397411
C     -0.97386192    -0.74676053     1.02176724
C     -0.05248049     0.01074579     0.07205942
H     -0.41067327     2.05939960     0.82572618
H     -0.41909755     2.01769748    -0.95588447
H      2.02872831     1.46653935    -0.96551123
H      2.09763257     2.21242008     0.64607796
H      2.82622657    -0.42728205     2.03474904
H      1.68465709    -2.75711576     2.07250125
H      0.91728045    -1.65723677     3.18907871
H     -0.09415074    -2.64060362     0.48633693
H     -0.90969678    -2.67711113     2.04017883
H     -1.95326910    -0.95530428     0.57673682
H     -1.14869610    -0.14410602     1.92273462
H     -0.08532548    -0.43896161    -0.92996215
      18
Molecule      18028 -1777.13756420   C1CC2=CCCOC12
C     -0.06931644     1.39164186    -0.01560280
C      1.46923482     1.55673821     0.24548286
C      1.45780866     0.08559254     0.60848699
C      1.88108804    -0.70145116     1.58851146
C      1.07571560    -1.96185432     1.82635752
C     -0.41527106    -1.63663649     1.60990254
O     -0.69524514    -1.13881053     0.30525596
C      0.18972529    -0.14972102    -0.16421766
H     -0.64700311     1.60918451     0.88547330
H     -0.50357659     1.91188199    -0.87196869
H      2.01423984     1.77579732    -0.67871506
H      1.78344642     2.26385287     1.01579241
H      2.67626335    -0.41947901     2.27257420
H      1.37315514    -2.77856307     1.15595982
H      1.21406908    -2.32650489     2.85002655
H     -1.03425261    -2.53299176     1.71123741
H     -0.73339857    -0.91494371     2.37819243
H      0.37683156    -0.37612791    -1.22228589
      18
Molecule      18029 -1776.30987921   C1CC2=CCOCC12
C      0.00227279     1.55505301    -0.07239123
C      1.56665807     1.49306940     0.04857063
C      1.37091655     0.09396907     0.59056741
C      1.83512086    -0.67178035     1.56671069
C      0.99291408    -1.83224683     2.04195856
O     -0.23554616    -1.98900482     1.34667979
C     -0.90326884    -0.77167402     1.02567726
C     -0.03356498    -0.00389928     0.03868272
H     -0.44657773     2.03319376     0.80254052
H     -0.41208925     2.00266056    -0.97817308
H      2.04420537     1.50763089    -0.93765404
H      2.06514369     2.22672255     0.68756796
H      2.75163162    -0.45934134     2.11125013
H      1.51892180    -2.78785761     1.92390799
H      0.80351243    -1.70828803     3.12449306
H     -1.87619086    -1.06610283     0.62159634
H     -1.07227536    -0.16454400     1.93028773
H     -0.07556589    -0.46985881    -0.95246878
      16
Molecule      18030 -1544.27695787   C1NC2=NCCOC12
C     -0.00244826     1.39316566    -0.20563228
N      1.44883466     1.44227564     0.14609299
C      1.41008128     0.12124920     0.58086818
N      2.00186125    -0.54530225     1.47743210
C      1.28790483    -1.82530866     1.65721826
C     -0.22742503    -1.58380439     1.73720766
O     -0.77765041    -0.97323308     0.55727938
C      0.12457839    -0.17043737    -0.15662881
H     -0.66062950     1.76741905     0.58480567
H     -0.24861573     1.85329449    -1.16502316
H      1.85049740     2.17284540     0.72088751
H      1.51386901    -2.53168447     0.84554449
H      1.62189033    -2.28837410     2.59063704
H     -0.76897254    -2.52662148     1.86125968
H     -0.43388792    -0.94855383     2.61094873
H      0.26595906    -0.58121614    -1.16255145
      17
Molecule      18031 -1671.85151545   C1OC2=NCCCC12
C      0.05530952     1.51781587    -0.14275347
O      1.49508773     1.42390848     0.14881845
C      1.31450534     0.13830074     0.60504598
N      2.01823164    -0.52009439     1.40358246
C      1.36036207    -1.72941227     1.92348672
C     -0.09843026    -2.00832627     1.45921298
C     -0.91172274    -0.72624094     1.16077836
C     -0.09402758    -0.00330062     0.09594318
H     -0.43491414     2.16146015     0.59366789
H     -0.12265253     1.88557371    -1.15518271
H      1.98551602    -2.60027030     1.69478800
H      1.38064159    -1.62963830     3.01650445
H     -0.08234459    -2.61586441     0.54577734
H     -0.59778373    -2.61255116     2.22325504
H     -1.92483238    -0.97544100     0.83137618
H     -0.99803875    -0.10512160     2.06070992
H     -0.14012222    -0.53980492    -0.85690356
      16
Molecule      18032 -1543.03323410   C1OC2=NCCNC12
C      0.04307117     1.50554805    -0.08412575
O      1.50397522     1.37928277     0.07040087
C      1.32718963     0.10132968     0.54559144
N      2.02971288    -0.55983363     1.34199240
C      1.31496221    -1.71582715     1.90645624
C     -0.12461486    -1.96235207     1.38861786
N     -0.84210497    -0.69147932     1.14006519
C     -0.09828740    -0.02728742     0.09085201
H     -0.37461468     2.09273771     0.73733073
H     -0.21866086     1.92905380    -1.05527819
H      1.90633949    -2.62469700     1.74828680
H      1.28901848    -1.54789853     2.98999343
H     -0.07820964    -2.57875438     0.47271972
H     -0.67684550    -2.53625577     2.13835651
H     -1.79380949    -0.89552910     0.85273836
H     -0.17684273    -0.51041209    -0.89754800
      15
Molecule      18033 -1477.29345960   C1OC2=NCCOC12
C     -0.04355427     1.39820362    -0.07376253
O      1.29071497     1.53993820     0.54193231
C      1.31850172     0.19043546     0.77500545
N      1.91155591    -0.48562195     1.65039094
C      1.31147047    -1.83936844     1.64996000
C     -0.22411912    -1.74218170     1.62130842
O     -0.74365270    -1.05897597     0.46373955
C      0.15636484    -0.14575935    -0.10541827
H     -0.81961748     1.73578984     0.61671035
H     -0.09669520     1.92220683    -1.02908640
H      1.67145134    -2.43751048     0.80162715
H      1.61572083    -2.35726097     2.56369370
H     -0.67634055    -2.73829288     1.60604900
H     -0.55793516    -1.22239592     2.52998450
H      0.44036384    -0.47762615    -1.11138389
      18
Molecule      18034 -1777.86673020   C1OC2CCCC=C12
C      0.00249485     1.47489449     0.11814919
O      1.44142459     1.44257914    -0.11311540
C      1.35318405     0.10137609    -0.67766310
C      2.23183742    -1.01607717    -0.14035103
C      1.48744461    -2.32589690    -0.49117327
C      0.08404673    -2.43817482     0.15798990
C     -0.62565429    -1.11084651     0.30593722
C     -0.04529786    -0.00965015    -0.14272421
H     -0.25380349     1.81794727     1.12717510
H     -0.50565426     2.11254983    -0.61953398
H      1.43112416     0.15891814    -1.77459985
H      3.23548033    -1.01394305    -0.57738771
H      2.33272451    -0.90270929     0.94478183
H      1.38517478    -2.37938264    -1.58263190
H      2.08962900    -3.19183900    -0.19979205
H     -0.52580655    -3.15430019    -0.40823244
H      0.17716092    -2.87315536     1.16379294
H     -1.55404553    -1.08764442     0.87176511
      16
Molecule      18035 -1583.25157099   C1OC2COCC=C12
C      0.00484466     1.47311279     0.12315442
O      1.44164570     1.44157462    -0.13398519
C      1.34188132     0.11231291    -0.71677516
C      2.17191506    -1.03822713    -0.15532009
O      1.46842451    -2.22390582    -0.52058051
C      0.19809322    -2.40308850     0.09384300
C     -0.58253305    -1.12479497     0.28948883
C     -0.04891534    -0.00469386    -0.16838218
H     -0.23388822     1.79441684     1.14321730
H     -0.51152290     2.12685379    -0.59344928
H      1.43713711     0.15968924    -1.80961794
H      3.16628759    -1.13228918    -0.59864462
H      2.27037696    -0.92877443     0.93458538
H     -0.33425085    -3.12242786    -0.54005944
H      0.32110296    -2.87909497     1.08319516
H     -1.47938221    -1.16333710     0.90109506
      20
Molecule      18036 -1970.68156474   C1CC2C=CCCC12
C     -0.02747905     1.57603112     0.06237810
C      1.51577221     1.58929410    -0.12535751
C      1.42598911     0.10213376    -0.60382008
C      2.42007350    -0.91251912    -0.13941044
C      2.10314475    -1.88747559     0.71451554
C      0.73620073    -2.01484280     1.34369895
C      0.01898759    -0.65602119     1.39375093
C      0.00016665     0.02119901     0.02007606
H     -0.42743872     2.03921259     0.96880161
H     -0.54711382     2.00166749    -0.80061678
H      1.93110552     2.31689334    -0.82667128
H      2.05112895     1.67768551     0.82345322
H      1.36349305     0.08415789    -1.69894278
H      3.42879331    -0.84828926    -0.54365590
H      2.85068423    -2.62656654     0.99296398
H      0.13037292    -2.74536245     0.78666151
H      0.83153128    -2.42517788     2.35619283
H     -1.00213888    -0.76770143     1.77610198
H      0.55250725    -0.01679203     2.10864862
H     -0.75466998    -0.45248615    -0.61563868
      18
Molecule      18037 -1780.53239043   C1CC2C=CCOC12
C     -0.02273955     1.55080059     0.08693400
C      1.51508680     1.59314368    -0.14029102
C      1.43625935     0.10275471    -0.61718703
C      2.42115507    -0.91605070    -0.14583738
C      2.08518523    -1.79837920     0.79327135
C      0.74115426    -1.74903425     1.47312709
O      0.11699173    -0.48142535     1.37316176
C      0.03525225     0.00904726     0.04696866
H     -0.41383844     1.97710727     1.01246134
H     -0.57992954     1.95605827    -0.76188356
H      1.89860733     2.32398081    -0.85533235
H      2.06755320     1.68633184     0.79671656
H      1.34210471     0.06930841    -1.70889066
H      3.40857150    -0.93369013    -0.60124307
H      2.77117288    -2.57757744     1.11415020
H      0.08061356    -2.54220898     1.07631917
H      0.85157575    -1.94146370     2.54639398
H     -0.74734945    -0.52625990    -0.51063648
      17
Molecule      18038 -1673.06762880   C1CC2N=COCC12
C     -0.02474020     1.56937246    -0.13954095
C      1.51020374     1.53652684     0.09181447
C      1.37044729     0.08752791     0.65350163
N      1.38392523     0.08337214     2.10629767
C      0.29224353    -0.01574619     2.73736294
O     -0.96878723    -0.19628166     2.27190226
C     -1.08247663    -0.62946221     0.90659188
C     -0.04888674     0.02142803     0.01218402
H     -0.55959277     2.06917087     0.67254164
H     -0.37986939     1.97351846    -1.08982072
H      2.07245192     1.55493897    -0.84564596
H      1.93775912     2.26516561     0.78240100
H      2.11242609    -0.63293925     0.29846064
H      0.27349541     0.05615630     3.82396532
H     -0.96145602    -1.72120350     0.88912544
H     -2.10762719    -0.39245699     0.60774667
H     -0.04019800    -0.48054352    -0.95992542
      16
Molecule      18039 -1544.84234390   C1NC2COC=NC12
C      0.01800406     1.54020485    -0.18213264
N      1.49626066     1.52876812     0.08211974
C      1.40748105     0.12088196     0.57403755
C      1.46222582     0.06835369     2.10177258
O      0.57958553    -0.93191571     2.64031160
C     -0.66683769    -0.95026407     2.10978938
N     -1.06690018    -0.49815682     0.99598117
C     -0.06121631     0.01389750     0.09419634
H     -0.51604929     2.14265165     0.55949957
H     -0.27659485     1.87364538    -1.18098808
H      2.01630005     1.57184099    -0.78746096
H      2.11926049    -0.57780888     0.12612954
H      2.45463477    -0.17373880     2.48648845
H      1.16333978     1.04513815     2.49888250
H     -1.35784861    -1.44655306     2.78964274
H     -0.14062528    -0.54519519    -0.84369398
      18
Molecule      18040 -1781.61170671   C1OC2C=CCCC12
C      0.04733263     1.57079071     0.11080003
O      1.46781026     1.56086221    -0.14599668
C      1.41253358     0.15078572    -0.50758974
C      2.46296482    -0.71328704     0.10716062
C      2.14990067    -1.72072801     0.92285915
C      0.73860183    -1.98637656     1.38819447
C     -0.07936306    -0.68453995     1.40658236
C     -0.02362916     0.03003052     0.05370313
H     -0.19434397     2.04116629     1.07137472
H     -0.50690295     2.08216191    -0.68855570
H      1.44837387     0.05537431    -1.60444140
H      3.49367352    -0.52288907    -0.18106469
H      2.93232210    -2.37747847     1.29561798
H      0.25671254    -2.73522376     0.74243183
H      0.75770275    -2.42982900     2.39018231
H     -1.11779324    -0.87982774     1.69486684
H      0.34956945    -0.03057443     2.17484134
H     -0.75399635    -0.38781985    -0.64359463
      16
Molecule      18041 -1589.95776469   C1OC2C=CCOC12
C      0.06363214     1.54562925     0.13392925
O      1.45067547     1.55500781    -0.27113286
C      1.41290723     0.12708603    -0.54025900
C      2.46665833    -0.69140578     0.12686326
C      2.12291113    -1.61019454     1.02637374
C      0.69973295    -1.75060395     1.49966906
O     -0.03622221    -0.54628244     1.36500103
C     -0.00077182     0.01200743     0.07166623
H     -0.08442874     1.96192284     1.13525373
H     -0.57745185     2.06571989    -0.58901003
H      1.42402246    -0.04772230    -1.62652307
H      3.49799134    -0.54609590    -0.18137489
H      2.85983894    -2.27595656     1.46734741
H      0.19410582    -2.58268536     0.97706599
H      0.67838879    -1.98995654     2.56797083
H     -0.77084930    -0.43507796    -0.57099219
      18
Molecule      18042 -1782.18776041   C1OC2CCC=CC12
C      0.05455177     1.50850331    -0.26523299
O      1.45857300     1.51935121     0.06857972
C      1.39150597     0.17164361     0.59882968
C      1.49687749     0.12849606     2.12360057
C      0.69947325    -1.05171088     2.70546305
C     -0.72400727    -1.04289256     2.20130467
C     -1.06483293    -0.53194896     1.01716012
C     -0.04719520    -0.00539198     0.05717755
H     -0.53217114     2.15719535     0.39891467
H     -0.12217610     1.80486810    -1.30524948
H      2.14894490    -0.46995543     0.13276979
H      2.54536825     0.09024118     2.43649463
H      1.07633753     1.06106475     2.51479247
H      1.18431136    -2.00661135     2.45311607
H      0.70858286    -0.99934850     3.79975070
H     -1.48883442    -1.46512991     2.84814918
H     -2.10506373    -0.52829265     0.69844966
H     -0.06327263    -0.59306815    -0.86700835
      15
Molecule      18043 -1484.40251438   C1OC2COC=NC12
C      0.04297172     1.52581866     0.15191371
O      1.45652508     1.55399316    -0.14631262
C      1.43673526     0.16866969    -0.54492662
C      2.49592579    -0.67997410     0.11926567
O      2.26272938    -0.89581272     1.51658467
C      0.97410582    -0.99965865     1.91194774
N     -0.09025274    -0.68037620     1.30538886
C      0.00927270    -0.01808033     0.02280228
H     -0.18409696     1.91953875     1.14678202
H     -0.54304303     2.05888530    -0.60751806
H      1.51820051     0.06524212    -1.63636144
H      2.53208436    -1.65795091    -0.37962269
H      3.47990393    -0.21015085     0.04471981
H      0.93011767    -1.42210875     2.91438526
H     -0.74309761    -0.42228228    -0.65675187
      20
Molecule      18044 -1968.67918203   C1CC2CC=CCC12
C     -0.10570976     1.37886402    -0.37942752
C      1.19806883     1.69542656     0.40005486
C      1.37852079     0.18310523     0.73096977
C      1.36746853    -0.17550940     2.22416847
C      0.00884847     0.01631511     2.85142160
C     -1.11108086    -0.25607649     2.18113650
C     -1.07396456    -0.76921215     0.76289276
C      0.05941122    -0.13732416    -0.05836298
H     -1.00626811     1.82555321     0.05144110
H     -0.07960410     1.62267618    -1.44448518
H      2.00294953     2.12774621    -0.19973264
H      1.05253229     2.32586574     1.28184889
H      2.26791660    -0.24768194     0.26272727
H      1.67619833    -1.22469080     2.34905676
H      2.12393984     0.42050693     2.74902554
H     -0.03715493     0.36003048     3.88136229
H     -2.07995181    -0.13680696     2.65873008
H     -0.94613141    -1.86241068     0.77927832
H     -2.03275511    -0.59040744     0.26118511
H      0.23689554    -0.74066104    -0.95298023
      17
Molecule      18045 -1672.59134911   C1CC2OC=NCC12
C     -0.03595917     1.54327822    -0.16856488
C      1.48987586     1.54382568     0.12504155
C      1.33809456     0.13010137     0.73325836
O      1.21882418     0.21540681     2.16160652
C      0.02608725    -0.05785969     2.74660346
N     -1.06579873    -0.44863390     2.24683781
C     -1.12558922    -0.69122449     0.80960752
C     -0.02737071    -0.00483936     0.00981783
H     -0.60891256     2.04002177     0.61916742
H     -0.36528882     1.92747356    -1.13595051
H      2.08883217     1.52087751    -0.78948022
H      1.88926331     2.30495478     0.79773197
H      2.11509360    -0.61035850     0.52772603
H      0.11209582     0.11241026     3.81881595
H     -1.08060804    -1.77800429     0.65277256
H     -2.11351167    -0.37672950     0.45129409
H      0.11537840    -0.49647074    -0.95708218
      16
Molecule      18046 -1547.05933486   C1NC2CN=COC12
C      0.04245953     1.56605108     0.18183399
N      1.49392195     1.51639180    -0.10793121
C      1.35600742     0.16446809    -0.70654268
C      2.42130096    -0.84918785    -0.31733017
N      2.32373361    -1.34264295     1.04965258
C      1.23478217    -1.20475451     1.66938749
O      0.06089144    -0.63853834     1.28158161
C     -0.00411481     0.03042340     0.02379036
H     -0.21866401     1.95355133     1.17121375
H     -0.56756663     2.07026665    -0.58105581
H      1.84693266     2.23545338    -0.72917068
H      1.20912494     0.17716274    -1.79658211
H      2.37058205    -1.71321144    -0.99486189
H      3.41604966    -0.40877758    -0.45481321
H      1.12235253    -1.58319113     2.68380243
H     -0.84250439    -0.39867871    -0.52605263
      18
Molecule      18047 -1780.23871599   C1OC2CC=CCC12
C      0.03664355     1.61368238    -0.02102259
O      1.30184307     1.55857941    -0.71293206
C      1.28878101     0.10969427    -0.71005050
C      2.55261209    -0.52672430    -0.10954079
C      2.19298156    -1.72954580     0.72976711
C      1.12457313    -1.70376425     1.52757599
C      0.25684438    -0.46955945     1.59123993
C      0.02080077     0.08299583     0.17458165
H      0.09397966     2.21956115     0.89244304
H     -0.76266776     2.01083707    -0.66049598
H      1.11731952    -0.27486983    -1.72389369
H      3.27193255    -0.78638505    -0.89140210
H      3.03161167     0.24071295     0.51394854
H      2.83003273    -2.60742920     0.67836549
H      0.86806737    -2.55839371     2.14626857
H     -0.69476823    -0.67525101     2.09050675
H      0.76027691     0.29844221     2.19718638
H     -0.82624528    -0.42868822    -0.28658695
      15
Molecule      18048 -1483.36837877   C1OC2CN=COC12
C      0.13280010     1.53231989     0.25075887
O      1.47495198     1.52717493    -0.27279412
C      1.34731357     0.15510307    -0.71983236
C      2.45209237    -0.75064980    -0.20628195
N      2.30998234    -1.18838154     1.17670279
C      1.16260721    -1.17518612     1.69819958
O     -0.02839706    -0.76405719     1.18069317
C     -0.01669324     0.02117495    -0.00619910
H      0.09096672     1.82771223     1.30441851
H     -0.54117749     2.16562224    -0.34017847
H      1.27459530     0.10957702    -1.81453894
H      2.50502933    -1.64642644    -0.84043795
H      3.41182551    -0.23373362    -0.31643633
H      1.00319936    -1.55124485     2.70694647
H     -0.87019589    -0.30281450    -0.60192265
      22
Molecule      18049 -2101.72248463   C1CC2CCCCC12
C     -0.00265643     1.56848968    -0.12521964
C      1.54343483     1.50851191     0.01965618
C      1.38804388     0.10887578     0.68150002
C      1.32925411     0.16696957     2.21849135
C      0.32594964    -0.83327374     2.80907466
C     -1.08431931    -0.55180205     2.27234836
C     -1.13931631    -0.72267309     0.74634420
C     -0.02203066     0.01879528     0.01185639
H     -0.47223498     2.06769443     0.72764501
H     -0.41546942     1.99726939    -1.04198766
H      2.03548592     1.44844640    -0.95546200
H      2.03382005     2.28814862     0.60955257
H      2.10171852    -0.65991724     0.36836275
H      2.33215021     0.00567794     2.63043194
H      1.03025783     1.17384678     2.53991988
H      0.62007056    -1.86035367     2.54969803
H      0.33685653    -0.77239620     3.90325255
H     -1.81717169    -1.21688986     2.74277221
H     -1.37303919     0.47099019     2.55080678
H     -1.05090369    -1.79450202     0.52014814
H     -2.11713088    -0.41000658     0.35786321
H      0.09199000    -0.40874680    -0.99087653
      20
Molecule      18050 -1910.50528919   C1CC2COCCC12
C      0.01322984     1.58712575    -0.11436100
C      1.55722012     1.51189524     0.04966279
C      1.38656429     0.09670603     0.67121762
C      1.29270055     0.12481168     2.20397124
O      0.37062940    -0.82436451     2.71264310
C     -0.95284973    -0.51773442     2.30712306
C     -1.12607283    -0.68642076     0.79452858
C     -0.02820181     0.03610030     0.01442168
H     -0.46500189     2.09147757     0.73034187
H     -0.38006482     2.02113519    -1.03680160
H      2.06627365     1.47255718    -0.91711605
H      2.04273077     2.27466327     0.66555920
H      2.09257095    -0.67528762     0.35403454
H      2.26015574    -0.10983188     2.65773598
H      1.00360315     1.13269196     2.54959765
H     -1.61069408    -1.20116225     2.85191849
H     -1.20831149     0.51020388     2.61843614
H     -1.07875186    -1.75817375     0.56653743
H     -2.12048743    -0.33752306     0.48796039
H      0.05642631    -0.39842546    -0.98690063
      20
Molecule      18051 -1913.58949823   C1CC2OCCCC12
C     -0.01013253     1.59151742    -0.09585309
C      1.53439871     1.51281661     0.06500228
C      1.35909973     0.11109964     0.68630115
O      1.28810395     0.25945085     2.09560680
C      0.45341660    -0.70068321     2.72375547
C     -1.00444366    -0.50599351     2.30845339
C     -1.14637721    -0.69585512     0.79026400
C     -0.04865457     0.03830363     0.02119845
H     -0.47821934     2.08423597     0.75956129
H     -0.40653887     2.02999907    -1.01449698
H      2.04690111     1.46623891    -0.89973505
H      2.02624377     2.24930468     0.70306059
H      2.08254940    -0.67662767     0.42885341
H      0.78795670    -1.72452640     2.47947528
H      0.58515377    -0.55598903     3.80021911
H     -1.64807310    -1.21263139     2.84462415
H     -1.31424414     0.50288616     2.60552115
H     -1.07326043    -1.76892076     0.56635959
H     -2.13682255    -0.37546248     0.44497226
H      0.05728293    -0.39096264    -0.98100109
      18
Molecule      18052 -1723.13284428   C1CC2OCCOC12
C     -0.03352109     1.56994416    -0.08488295
C      1.51653726     1.51668774     0.05401364
C      1.38399791     0.11842973     0.69411142
O      1.28590753     0.26778857     2.10400994
C      0.41919996    -0.70357473     2.67258937
C     -0.99282687    -0.52031199     2.13525662
O     -1.02909988    -0.68806769     0.72447041
C     -0.02177840     0.01714411     0.04327526
H     -0.49439920     2.05364242     0.77811906
H     -0.45830899     1.98878891    -0.99880141
H      2.02411401     1.47540574    -0.91292805
H      1.99451918     2.26861262     0.68328838
H      2.12217305    -0.65768322     0.44756652
H      0.77606100    -1.72260297     2.45062643
H      0.44468069    -0.55330520     3.75617624
H     -1.67221218    -1.27114424     2.55040490
H     -1.36189857     0.47638631     2.42205628
H      0.04649295    -0.44113599    -0.94770670
      18
Molecule      18053 -1726.81632486   C1CC2OCOCC12
C     -0.03728214     1.57312315    -0.06474993
C      1.50828195     1.52425392     0.09405260
C      1.36583704     0.10363581     0.67791255
O      1.27416563     0.20881267     2.09618226
C      0.34752245    -0.68628140     2.65189972
O     -0.96319143    -0.43701821     2.22303268
C     -1.09898426    -0.71489677     0.83369158
C     -0.04552053     0.01943167     0.01927694
H     -0.51857599     2.01893383     0.80815336
H     -0.44287938     2.02644433    -0.97148085
H      2.02069579     1.50994400    -0.87192006
H      1.98543395     2.25487989     0.74941544
H      2.10822997    -0.65928612     0.40758321
H      0.62850088    -1.73064538     2.41288799
H      0.36867180    -0.52932468     3.73212292
H     -1.00938283    -1.80249986     0.66894795
H     -2.11277306    -0.41294930     0.55251540
H      0.03053157    -0.42131845    -0.97985486
      20
Molecule      18054 -1914.31740922   C1OC2CCCCC12
C      0.00229603     1.55842663     0.07971559
O      1.43981510     1.54188032    -0.05001396
C      1.38478474     0.17555858    -0.53687554
C      2.51042270    -0.71678977    -0.04392483
C      2.33945572    -1.16692984     1.41244495
C      0.93357673    -1.73909122     1.63635666
C     -0.12366150    -0.64603156     1.42658093
C     -0.05053268     0.01673186     0.03570513
H     -0.32530313     2.04961127     1.00293804
H     -0.47445606     2.04994955    -0.78089443
H      1.37475522     0.18469937    -1.63822564
H      2.54094028    -1.60327352    -0.69215040
H      3.46016477    -0.18886632    -0.19090604
H      3.10572746    -1.90893862     1.66070184
H      2.49350578    -0.31366726     2.08473242
H      0.76163485    -2.57567782     0.94422470
H      0.84095104    -2.14807937     2.64841789
H     -1.13067755    -1.04426439     1.59123628
H      0.03331135     0.11863659     2.19776807
H     -0.77655304    -0.42352211    -0.65206156
      18
Molecule      18055 -1724.85096520   C1OC2CCCOC12
C      0.03454195     1.54498781     0.12270562
O      1.46233858     1.53448919    -0.10110630
C      1.40305040     0.15598716    -0.54115767
C      2.51117804    -0.72768917     0.00412926
C      2.26260552    -1.11469410     1.46729061
C      0.81787207    -1.58199988     1.62876054
O     -0.08902593    -0.52171759     1.35912446
C     -0.02327665     0.01170649     0.05238485
H     -0.23641199     1.97501846     1.09093735
H     -0.50178817     2.05838076    -0.68667226
H      1.38100263     0.11598859    -1.64046542
H      2.55393083    -1.63713748    -0.61001532
H      3.46892583    -0.21125628    -0.12420212
H      2.95426954    -1.90490973     1.77860857
H      2.42356220    -0.25247312     2.12307129
H      0.61823305    -2.44636316     0.97154508
H      0.60650489    -1.89057498     2.65632351
H     -0.78315096    -0.44941664    -0.59153513
      18
Molecule      18056 -1722.80967690   C1OC2CCOCC12
C     -0.00707209     1.54550132     0.08043312
O      1.43097745     1.53912566    -0.04986387
C      1.38881017     0.17125319    -0.53336104
C      2.48820500    -0.72654510     0.00538867
C      2.21105954    -1.15592573     1.44679217
O      0.89668199    -1.67847604     1.56610488
C     -0.07075104    -0.65685339     1.41816304
C     -0.04780660     0.00535853     0.02576291
H     -0.33688218     2.02973598     1.00679809
H     -0.48918345     2.03679414    -0.77639425
H      1.40120758     0.16962662    -1.63342047
H      2.54202450    -1.62104802    -0.62640497
H      3.45115710    -0.20842463    -0.07334385
H      2.89313976    -1.95241520     1.75638525
H      2.34205059    -0.30462059     2.13392784
H     -1.04119681    -1.12381805     1.60805034
H      0.08971522     0.10973772     2.19458038
H     -0.77388758    -0.45091739    -0.64941231
      18
Molecule      18057 -1722.21291540   C1OC2COCCC12
C      0.07383184     1.57513310     0.15521698
O      1.49613676     1.52065362    -0.08144768
C      1.37952556     0.16564808    -0.57087042
C      2.46438791    -0.78322224    -0.09408291
O      2.30969414    -1.20748811     1.24503620
C      1.03068000    -1.77380223     1.46995672
C     -0.05009360    -0.69406205     1.40689005
C     -0.03775097     0.03950559     0.05161584
H     -0.16760456     2.03141590     1.12180015
H     -0.44909761     2.11974128    -0.64392824
H      1.36111629     0.16053221    -1.67206964
H      2.47668307    -1.65885529    -0.76774134
H      3.43819851    -0.28758723    -0.16047976
H      0.83198783    -2.57360324     0.73460493
H      1.06544368    -2.23293839     2.46205960
H     -1.03573707    -1.13047226     1.60162024
H      0.15406604     0.01686709     2.21474317
H     -0.80857040    -0.34440477    -0.61981601
      16
Molecule      18058 -1536.25989690   C1OC2COCOC12
C      0.07334118     1.53966552     0.16840294
O      1.48613773     1.51769788    -0.13235965
C      1.41489927     0.13355182    -0.52972057
C      2.48109374    -0.75644021     0.08236678
O      2.20319148    -1.07639239     1.43680141
C      0.90152376    -1.56842399     1.56961148
O     -0.07145623    -0.57689950     1.35228877
C     -0.01467873     0.00949328     0.06372440
H     -0.13748288     1.94279638     1.16280459
H     -0.49909636     2.08389327    -0.59400107
H      1.43202511     0.03968693    -1.62530691
H      2.55899703    -1.68225642    -0.51274810
H      3.44804522    -0.24621542     0.06197505
H      0.74669367    -2.41990292     0.87899822
H      0.77856975    -1.89660943     2.60310745
H     -0.78960939    -0.41581486    -0.58401404
      18
Molecule      18059 -1794.25162995   C#CCC1C2CCC12
C     -0.01329128    -1.02042271    -0.45558036
C     -0.01139582     0.12349790    -0.08612831
C      0.02149129     1.51304466     0.35999392
C      1.39308542     2.15478059     0.17479733
C      1.91802845     2.72421758    -1.11247695
C      0.82159539     3.44086927    -1.91147757
C      0.55269543     4.37101664    -0.68417370
C      1.64851960     3.63547298     0.09948707
H     -0.02553665    -2.03055827    -0.78178590
H     -0.74627061     2.08141201    -0.17596779
H     -0.25747821     1.56120096     1.42099914
H      2.16868935     1.63277657     0.73084269
H      2.86692173     2.39795202    -1.52154456
H      1.21846348     3.99572632    -2.76398366
H     -0.00753260     2.81952643    -2.26535673
H      0.81931455     5.40881603    -0.89477476
H     -0.45396665     4.36083881    -0.25269569
H      2.35812107     4.11444364     0.76444949
      16
Molecule      18060 -1601.86726690   C#CCC1C2COC12
C      0.02449678    -1.12945487     0.25823301
C     -0.01213818     0.05574300     0.06215744
C     -0.02678392     1.49376847    -0.18433261
C      1.36731481     2.10354694    -0.11885303
C      1.65485805     3.59494340    -0.12981974
C      0.65104718     4.33293421     0.74848988
O      0.87715394     3.41485969     1.85271347
C      1.91088578     2.75946580     1.11114286
H      0.04344581    -2.17566724     0.43819583
H     -0.47749004     1.69209018    -1.16536440
H     -0.66174746     1.98229291     0.56291209
H      2.12479293     1.54642059    -0.66484216
H      2.34083296     4.05551206    -0.82790223
H      0.97862929     5.34169095     1.02224805
H     -0.39837926     4.36039017     0.43195154
H      2.80972910     2.47422642     1.64556420
      17
Molecule      18061 -1664.89557299   C#CCN1C2CCC12
C      0.05132869    -0.99289281    -0.58048988
C      0.04068020     0.09976196    -0.08135752
C      0.01735856     1.43526328     0.50668822
N      1.28351876     2.13619706     0.27915138
C      1.64087666     2.70830159    -0.99852474
C      0.44387213     3.32917256    -1.74398250
C      0.17657028     4.23936216    -0.50385817
C      1.37273047     3.57981568     0.21081464
H      0.06151543    -1.96224010    -1.01370938
H     -0.86442660     1.97220427     0.12533547
H     -0.11628158     1.35819888     1.59273743
H      2.57977986     2.40235453    -1.44682148
H      0.75221156     3.90504649    -2.61866169
H     -0.34609041     2.63560829    -2.04645466
H      0.36731624     5.29235429    -0.72154842
H     -0.79845140     4.16335321    -0.01218718
H      2.06220011     4.07876723     0.88374164
      17
Molecule      18062 -1712.93644291   N#CCC1C2CCC12
N     -0.02380761    -0.97400501    -0.49303123
C     -0.01211775     0.12042569    -0.12212284
C      0.02587437     1.50574155     0.34803141
C      1.40015297     2.13871001     0.15985040
C      1.91497030     2.72653635    -1.12322920
C      0.81405268     3.45559223    -1.90466681
C      0.55139777     4.36565117    -0.66103003
C      1.65345247     3.61995114     0.10334047
H     -0.74902360     2.06803458    -0.18107785
H     -0.25123274     1.51804550     1.40891411
H      2.17608302     1.60747617     0.70566344
H      2.85993447     2.40167604    -1.54155775
H      1.20851254     4.02381486    -2.74891114
H     -0.01613941     2.84131318    -2.26850965
H      0.81552239     5.40672111    -0.85610228
H     -0.45212427     4.34891593    -0.22226427
H      2.36639337     4.08610161     0.77334385
      16
Molecule      18063 -1584.76700636   N#CCC1C2CCN12
N     -0.33640910    -0.45130615     1.87227458
C     -0.22344060     0.39745226     1.09672542
C     -0.07758593     1.47196596     0.11305415
C      1.32012221     2.07677795     0.10889383
C      1.62348743     3.48465048    -0.21903151
C      0.56585639     4.45990724     0.29379670
C      0.78213315     3.81764733     1.68676052
N      1.88270405     2.91891420     1.17860915
H     -0.28170658     1.05890387    -0.88179190
H     -0.85206657     2.22010051     0.30015766
H      2.07245353     1.36455654    -0.22253854
H      2.43913244     3.74706569    -0.88589820
H      0.90139821     5.49723751     0.25656880
H     -0.42732394     4.40493110    -0.16379650
H      1.19909884     4.50556652     2.42339029
H     -0.05582815     3.28588092     2.14755449
      15
Molecule      18064 -1520.28162329   N#CCC1C2COC12
N      0.02054681    -1.08154144     0.35816966
C     -0.00822034     0.05507602     0.15216031
C     -0.02233050     1.49179236    -0.12032430
C      1.37720644     2.08954522    -0.08065783
C      1.66132751     3.57959974    -0.14272179
C      0.65094843     4.34690008     0.70161978
O      0.86858739     3.46400947     1.83701709
C      1.91243846     2.79128778     1.12903792
H     -0.49326096     1.65498290    -1.09654323
H     -0.64650371     1.98029317     0.63499329
H      2.13177227     1.51152411    -0.60761193
H      2.34852097     4.01186622    -0.85708070
H      0.97897968     5.36276912     0.94473493
H     -0.39621561     4.36640172     0.37727417
H      2.80707875     2.52349179     1.67848016
      16
Molecule      18065 -1582.63912175   N#CCN1C2CCC12
N      0.16525965    -1.02249889    -0.44783823
C      0.11980167     0.05289120    -0.02919139
C      0.04162364     1.42317273     0.48707666
N      1.30070164     2.12419111     0.26317675
C      1.64732805     2.72454721    -1.00843595
C      0.44264592     3.35075376    -1.73467491
C      0.17025125     4.22968191    -0.47280376
C      1.37880508     3.57043267     0.21891739
H     -0.84288320     1.89836091     0.03827222
H     -0.13465936     1.37932967     1.56769449
H      2.58577734     2.42932249    -1.46368225
H      0.74729880     3.94958934    -2.59471049
H     -0.34302684     2.66136290    -2.05810234
H      0.34417537     5.28971642    -0.66703067
H     -0.79971230     4.12876158     0.02436440
H      2.06814938     4.05817516     0.89950301
      17
Molecule      18066 -1646.73105639   N=COC1C2CCC12
N     -0.22019643     1.16275963     0.01106854
C     -0.36110290    -0.06574912     0.26300192
O     -1.02496139    -0.85923308    -0.60511333
C     -1.05414054    -2.23376656    -0.28623171
C     -1.88524557    -2.79311080     0.82896965
C     -3.17602893    -1.98295204     1.00550292
C     -3.52813302    -2.22358579    -0.49641623
C     -2.24183283    -3.04284704    -0.66109460
H      0.29139380     1.61329313     0.76716724
H      0.00265166    -0.60190899     1.14959231
H     -0.09505325    -2.72444461    -0.43938569
H     -1.46005549    -3.46938123     1.56196283
H     -3.88243131    -2.47330559     1.67777996
H     -3.05260308    -0.94411314     1.32437883
H     -4.42770612    -2.82937445    -0.61754324
H     -3.60325080    -1.33759999    -1.13063120
H     -2.14015980    -3.94285111    -1.25590051
      15
Molecule      18067 -1452.31670021   N=COC1C2COC12
N     -0.28481751     1.11727337     0.01434548
C     -0.51490616    -0.08766728    -0.27383942
O     -0.85141838    -0.95512454     0.71287296
C     -1.00344445    -2.29821693     0.34789550
C     -2.27139442    -3.02046957     0.70116506
C     -3.44991451    -2.08861189     0.42916652
O     -2.99348308    -1.83325993    -0.93120560
C     -1.91663426    -2.74327834    -0.75739232
H     -0.06211766     1.63749246    -0.83181052
H     -0.48039821    -0.55257982    -1.26536096
H     -0.09903484    -2.89252657     0.46472039
H     -2.29599209    -3.93209618     1.28202448
H     -4.41620059    -2.60079436     0.41063105
H     -3.50727548    -1.17339836     1.02512242
H     -1.63690057    -3.37180428    -1.59584790
      18
Molecule      18068 -1769.53842453   O=CCC1C2CCC12
O     -0.37503625     0.20573508    -0.15774107
C      0.07589419     1.31447014    -0.02647967
C      1.49054154     1.72523454    -0.37383884
C      1.50399924     2.91597302    -1.32003844
C      1.26457521     4.35282593    -0.92813607
C      1.89731879     4.69251536     0.42868292
C      3.28671813     4.23150504    -0.11860254
C      2.63140981     3.90422300    -1.46610280
H     -0.55296103     2.14606049     0.36943439
H      1.99524808     1.97622987     0.56797211
H      2.00761642     0.86399621    -0.80786192
H      1.05130340     2.68487931    -2.28278888
H      0.50261504     4.94619439    -1.41979963
H      1.87807066     5.76374093     0.63879174
H      1.49940444     4.16803409     1.30398055
H      3.99314063     5.06098745    -0.18860645
H      3.78372085     3.40416104     0.39895638
H      3.07780919     4.09498601    -2.43497578
      17
Molecule      18069 -1642.43700909   O=CCC1C2CCN12
O      1.70363398    -0.47249001    -0.41137768
C      1.01077565     0.50529168    -0.52674843
C      1.38088054     1.88094146    -0.00745874
C      1.43899587     2.89219588    -1.14191114
C      2.41164857     3.99977193    -1.25539150
C      3.79284549     3.63710794    -0.71497375
C      3.74306551     2.41735678    -1.66882460
N      2.41543488     2.84400211    -2.25234041
H      0.03044937     0.45465690    -1.05387472
H      0.59875415     2.20589471     0.69248610
H      2.31658088     1.79920749     0.54731160
H      0.45579111     3.12865682    -1.54594412
H      2.10089025     4.99925878    -1.54577332
H      4.55735746     4.36075634    -1.00204421
H      3.87341838     3.45760499     0.36161338
H      4.50052846     2.44738172    -2.45357811
H      3.73650190     1.41784386    -1.22579204
      16
Molecule      18070 -1577.27203326   O=CCC1C2COC12
O     -0.61161838     0.51726246     0.43181327
C      0.24025554     0.90226401    -0.32670834
C      1.30744647     1.92049995     0.01333710
C      1.35562782     3.03413150    -1.01715527
C      2.50563902     4.01721362    -1.17803227
C      3.83937447     3.29453538    -1.03594167
O      3.43540568     2.27699315    -1.99441315
C      2.21736567     2.98377771    -2.24519711
H      0.29681720     0.51720084    -1.37134881
H      1.12432211     2.29852537     1.02330689
H      2.26859523     1.39023259     0.00385066
H      0.40080631     3.52330284    -1.20297499
H      2.36159539     5.08889716    -1.17260947
H      4.68518937     3.86893087    -1.42841687
H      4.10158320     2.87162592    -0.05904078
H      1.87465380     3.05048281    -3.27143002
      17
Molecule      18071 -1641.53276795   O=CCN1C2CCC12
O     -0.38932987     0.60104305     0.83268970
C      0.02583555     1.21433523    -0.11519535
C      1.45083293     1.73253920    -0.23833372
N      1.48159763     2.88410191    -1.12164464
C      1.43993936     4.25397062    -0.64612787
C      2.24491908     4.47055024     0.64893100
C      3.50405180     3.88062367    -0.06283957
C      2.66056709     3.69009797    -1.33927787
H     -0.60937207     1.44109286    -0.99996131
H      1.85254714     1.88153373     0.77245637
H      2.04034904     0.93012630    -0.70546633
H      0.65816190     4.90224440    -1.02672719
H      2.36514266     5.53085638     0.87980051
H      1.88027503     3.96270007     1.54682216
H      4.29063373     4.62638821    -0.19324457
H      3.95000498     2.97648657     0.36202837
H      3.00842462     3.82118289    -2.35858908
      17
Molecule      18072 -1665.71572786   O=CNC1C2CCC12
O      0.41971863     1.06028242     1.49067865
C      0.24585374     1.59009737     0.41584439
N      1.18680259     1.70512346    -0.56326120
C      2.49558327     1.12714904    -0.45777216
C      3.69314068     1.77201122    -1.09030852
C      3.60790003     3.30287981    -1.01228498
C      3.46663083     3.20581167     0.54051593
C      3.56101434     1.68089128     0.44183736
H     -0.71626866     2.05377464     0.11393170
H      0.89883670     2.08781577    -1.45060871
H      2.50524073     0.03985836    -0.50233552
H      4.33177785     1.21496126    -1.76596818
H      4.54110023     3.78342212    -1.31232018
H      2.78605466     3.77759666    -1.55833931
H      4.32017049     3.64679333     1.05854918
H      2.54617759     3.59672313     0.98231404
H      4.07301125     1.03324596     1.14238847
      15
Molecule      18073 -1473.56103328   O=CNC1C2COC12
O     -0.01127890     0.25578728    -0.73155891
C      0.06001834     1.28880829    -0.10051611
N      1.21001065     1.82378396     0.38841748
C      2.48188915     1.19067946     0.24636874
C      3.61489930     1.75618053    -0.59909863
C      3.60318043     3.27364099    -0.48691058
O      3.54449598     3.20609032     0.97066430
C      3.67306636     1.77941945     0.91949365
H     -0.82177923     1.91018199     0.15337952
H      1.18287897     2.67413327     0.93136811
H      2.42139844     0.10805187     0.22498752
H      4.15550075     1.16677750    -1.32658818
H      4.53767285     3.74768809    -0.80195799
H      2.74684562     3.80733057    -0.91402243
H      4.30385667     1.30243587     1.66104636
      16
Molecule      18074 -1596.71792420   O=COC1C2CCC12
O      0.22769908     0.12044430     0.18380687
C      0.37645541     1.29365479     0.34866107
O      0.96078750     2.08874186    -0.57303377
C      1.02077647     3.47290567    -0.26675618
C      1.88577175     4.03183743     0.82099235
C      3.17168178     3.21004973     0.97663345
C      3.48928825     3.42726891    -0.53653271
C      2.21026429     4.26172158    -0.67876597
H      0.06241695     1.84813473     1.25297541
H      0.06449829     3.97044320    -0.40553097
H      1.48371511     4.71829382     1.55731794
H      3.89818439     3.70364923     1.62437489
H      3.04900016     2.17740517     1.31616690
H      4.39350550     4.01877605    -0.68795298
H      3.53710392     2.53319208    -1.16218562
H      2.10396620     5.15596141    -1.28117931
      14
Molecule      18075 -1402.42530486   O=COC1C2COC12
O      0.38546786     0.15289397    -0.20439426
C      0.54084183     1.32269109    -0.37261269
O      0.80575722     2.16738787     0.65756297
C      0.96578819     3.52962968     0.34689165
C      2.24687403     4.22700918     0.70699022
C      3.41240788     3.29636418     0.38294061
O      2.92752329     3.09108209    -0.97690542
C      1.86603619     4.00835687    -0.75395623
H      0.48106643     1.84120582    -1.34439255
H      0.06651141     4.11902649     0.50684421
H      2.28609129     5.11575555     1.32136408
H      4.38195377     3.80165827     0.36282668
H      3.47523230     2.36088341     0.94617500
H      1.57879089     4.66814117    -1.56511653
      18
Molecule      18076 -1803.67807719   CC#CC1C2CCC12
C     -0.00934576     1.48348710     0.00188307
C     -0.02866197     0.02752890     0.02175116
C     -0.03639427    -1.17811962     0.03352973
C     -0.04473131    -2.61495235     0.04543588
C     -0.44115850    -3.44645971     1.25301329
C     -1.55130791    -2.75090131     2.04870509
C     -2.44570505    -2.75496271     0.76358618
C     -1.31204426    -3.45105067     0.00223132
H      1.01709404     1.86702955    -0.01586405
H     -0.52588395     1.88164608    -0.87893457
H     -0.50000009     1.90025108     0.88861491
H      0.76641141    -3.07188937    -0.51755372
H      0.22743051    -4.21148449     1.63033228
H     -1.96209784    -3.38203987     2.83941995
H     -1.29546067    -1.77377941     2.46750676
H     -3.32841266    -3.38763691     0.87687883
H     -2.75148163    -1.78015345     0.37390020
H     -1.43140205    -4.22017094    -0.75198313
      17
Molecule      18077 -1676.76679712   CC#CC1C2CCN12
C      0.03541971     1.51061807    -0.03075587
C     -0.00047195     0.05611714     0.01395969
C     -0.02174615    -1.14886325     0.04884428
C     -0.02702625    -2.58418054     0.06499259
C     -0.46589550    -3.39909118     1.22940769
C     -1.57184441    -2.71441873     2.02568124
C     -2.35349327    -2.65499528     0.68730941
N     -1.27153797    -3.40560516    -0.05126231
H      1.05755206     1.88359172     0.09828246
H     -0.33766751     1.89104542    -0.98815626
H     -0.57873819     1.94887674     0.76351491
H      0.76230209    -3.04100660    -0.52787428
H      0.10709124    -4.26432115     1.55052066
H     -2.03782936    -3.37251216     2.76084717
H     -1.30669731    -1.76825324     2.50436264
H     -3.26715044    -3.25168242     0.68197922
H     -2.56019374    -1.66506221     0.27332899
      16
Molecule      18078 -1609.56994563   CC#CC1C2COC12
C     -0.02861811     1.48595126    -0.01197712
C     -0.05607772     0.03066889    -0.01602837
C     -0.08520289    -1.17389803    -0.02885450
C     -0.11847599    -2.60760671    -0.04082830
C     -0.36241773    -3.46023403     1.20766477
C     -1.44798190    -2.80423539     2.05399466
O     -2.35214258    -2.74785304     0.91326020
C     -1.39057180    -3.41706290     0.10951043
H      0.62071262     1.87545926     0.78027928
H      0.34272568     1.87748248    -0.96569047
H     -1.03058195     1.90015311     0.14638137
H      0.59098480    -3.08690011    -0.71327494
H      0.32302477    -4.23456415     1.52386541
H     -1.85578483    -3.46234865     2.82823572
H     -1.23663723    -1.81176178     2.46509045
H     -1.74316447    -4.14062094    -0.61712219
      22
Molecule      18079 -2077.52069943   CCCC1C2CCC12
C      0.04338166     1.52059914    -0.03986349
C      0.26537758     0.00635327    -0.00495530
C      0.54217437    -0.52994607     1.40635937
C      0.73166777    -2.03367868     1.43504666
C      2.00929003    -2.76426205     1.10526551
C      3.24511721    -2.02762076     1.64150619
C      2.64038847    -2.08790063     3.08158715
C      1.41383718    -2.82161225     2.52142732
H      0.92202331     2.05862052     0.33385833
H     -0.15453660     1.87399596    -1.05679767
H     -0.80898431     1.81045677     0.58499178
H     -0.61529901    -0.50297069    -0.41856243
H      1.10364401    -0.26116637    -0.66080123
H      1.42148413    -0.01992529     1.81601929
H     -0.29436242    -0.26124927     2.06666100
H     -0.13513309    -2.56953775     1.04777057
H      2.03665291    -3.54069255     0.34926685
H      4.15664732    -2.62334730     1.55734553
H      3.44615993    -1.03604729     1.22236469
H      3.23600015    -2.71738840     3.74637642
H      2.45304349    -1.13604416     3.58909280
H      0.91359749    -3.64772729     3.01411795
      20
Molecule      18080 -1885.44883610   CCCC1C2COC12
C     -0.00004747     1.52747968    -0.07148542
C     -0.09228183     0.00169105    -0.15042171
C     -1.47495796    -0.53662785     0.24347594
C     -1.55310386    -2.04606519     0.15991010
C     -2.83239716    -2.86899983     0.15100887
C     -3.88082006    -2.20559076    -0.73533057
O     -2.93492311    -2.07438992    -1.83100087
C     -1.95008495    -2.79247891    -1.07825712
H      0.99510678     1.88334982    -0.35620658
H     -0.72706729     2.00199231    -0.73988191
H     -0.20352336     1.88550765     0.94412171
H      0.14183053    -0.33062984    -1.16946911
H      0.67141410    -0.44642019     0.49948828
H     -1.71857013    -0.21007388     1.26356431
H     -2.22881508    -0.09701941    -0.41805858
H     -0.76750616    -2.56722994     0.70723419
H     -3.01526828    -3.68388133     0.83857979
H     -4.69609249    -2.88102587    -1.01816226
H     -4.29473704    -1.24075328    -0.41950034
H     -1.35313756    -3.52676822    -1.60783840
      20
Molecule      18081 -1889.18439997   CCOC1C2CCC12
C      0.08453969     1.44761434    -0.18698017
C     -0.10966214    -0.03912696    -0.42986187
O      1.12103014    -0.58512023    -0.87857564
C      1.04748183    -1.94830277    -1.15507714
C      0.51269676    -2.48680931    -2.45283062
C      0.83897715    -1.52791726    -3.60550875
C      2.35480204    -1.61043679    -3.24190509
C      2.02082054    -2.57003231    -2.09235401
H      0.86237935     1.61573470     0.56335389
H      0.38590136     1.95173261    -1.10978138
H     -0.84556006     1.90116802     0.16859274
H     -0.42779140    -0.54408865     0.49747389
H     -0.89666949    -0.21560547    -1.17938735
H      0.79959301    -2.56081797    -0.28494847
H     -0.23191322    -3.27438925    -2.48252605
H      0.62483292    -1.96069447    -4.58480489
H      0.37576735    -0.53861443    -3.54964507
H      2.94190781    -2.08833224    -4.02870589
H      2.84042766    -0.67657665    -2.94924352
H      2.61532817    -3.42893960    -1.80258801
      18
Molecule      18082 -1693.75034090   CCOC1C2COC12
C      0.77384555     1.14707726    -0.45736402
C      0.02141073    -0.12624902    -0.09395559
O     -0.24062386    -0.90754480    -1.26464276
C      0.42660133    -2.11899296    -1.33026925
C      0.90146020    -2.63554019    -2.65721534
C      1.52770826    -1.48075439    -3.43580857
O      2.41184898    -1.14640124    -2.32964712
C      1.90628909    -2.24271887    -1.57406101
H      1.72441584     0.89803003    -0.93466811
H      0.18477363     1.74955731    -1.15568209
H      0.96411689     1.74914814     0.43777354
H      0.59273712    -0.71885758     0.63155884
H     -0.94783743     0.11093943     0.36261201
H      0.03498620    -2.90385575    -0.67761720
H      0.61579800    -3.59435723    -3.06851875
H      2.11460189    -1.80455301    -4.30112811
H      0.86881517    -0.65008045    -3.70431688
H      2.60830906    -2.80450568    -0.96685699
      20
Molecule      18083 -1883.18666446   COCC1C2CCC12
C      0.22232437     1.32030274    -0.07584634
O      0.37156690    -0.07679189    -0.03586463
C      0.51376475    -0.57374473     1.28173432
C      0.60064216    -2.07602611     1.21796947
C      1.82789358    -2.85925350     0.83795515
C      3.10904741    -2.22078494     1.38902484
C      2.52501420    -2.33228729     2.83511095
C      1.24584557    -2.95516781     2.25655793
H      1.09500532     1.84034335     0.35239769
H      0.12055360     1.61084586    -1.12459380
H     -0.67329774     1.65450453     0.47317349
H      1.40361298    -0.13310781     1.75743655
H     -0.35406668    -0.27390393     1.89526911
H     -0.30448827    -2.52052481     0.80900322
H      1.79368482    -3.58871643     0.03759957
H      3.98765494    -2.85487181     1.25350058
H      3.34910160    -1.21931066     1.01819440
H      3.08826703    -3.04271512     3.44430857
H      2.41179304    -1.40720337     3.40961028
H      0.69583587    -3.76878221     2.71533604
      19
Molecule      18084 -1755.68427047   COCC1C2CCN12
C      0.60754138     1.50649279    -0.08496753
O      0.45567033     0.11624275    -0.23962450
C      1.63571835    -0.51585148    -0.69096637
C      1.35353935    -1.99852843    -0.74098472
C      0.96168311    -2.77561967    -1.93366326
C      1.63533064    -2.28386233    -3.21214613
C      2.97827028    -2.45825709    -2.46070336
N      2.30074224    -3.01814757    -1.23200828
H      1.38996975     1.75324831     0.65050793
H      0.86580708     1.99965840    -1.03595561
H     -0.34736017     1.90239349     0.26902729
H      1.93388197    -0.10919131    -1.66879539
H      2.46846552    -0.32177435     0.00826679
H      0.89082784    -2.33844988     0.18353044
H      0.16243970    -3.50954713    -1.89672665
H      1.52884368    -2.98383638    -4.04249114
H      1.35821442    -1.28516454    -3.56363329
H      3.62059614    -3.22800830    -2.89234957
H      3.58416230    -1.56560156    -2.27678436
      18
Molecule      18085 -1690.78347613   COCC1C2COC12
C     -0.02777104     1.33929872    -0.17484790
O     -0.07148658    -0.06611172    -0.18955778
C     -1.33380770    -0.57669970     0.19290611
C     -1.26811398    -2.07841267     0.11178608
C     -2.46962644    -3.00707696     0.13205149
C     -3.59258311    -2.44919326    -0.73653085
O     -2.68306955    -2.22996452    -1.84783278
C     -1.62351727    -2.85575740    -1.11686697
H      0.97728723     1.63949775    -0.48168367
H     -0.75822676     1.77962777    -0.87235695
H     -0.22804348     1.74653063     0.82979829
H     -1.57912358    -0.25511248     1.22021558
H     -2.11932458    -0.19121539    -0.47400043
H     -0.42049652    -2.50338932     0.64541929
H     -2.56364234    -3.82870617     0.82910502
H     -4.34017584    -3.20491103    -1.00274774
H     -4.09775348    -1.53017177    -0.41727766
H     -0.96723356    -3.52881195    -1.65615940
      20
Molecule      18086 -1888.27262871   OCCC1C2CCC12
O     -0.08771969     1.38668148     0.03068275
C     -0.10256272    -0.01829970     0.23789106
C     -1.43548807    -0.55452802    -0.27315168
C     -1.54251782    -2.05838724    -0.12688681
C     -1.90431007    -2.79421737     1.14012411
C     -2.99245024    -2.05953641     1.93621755
C     -3.92838575    -2.11886126     0.68558333
C     -2.82319162    -2.84925502    -0.08962436
H      0.74751131     1.73041217     0.36029081
H      0.72667314    -0.50859483    -0.29896418
H      0.01056857    -0.26778813     1.30518231
H     -2.23781202    -0.03979642     0.26391992
H     -1.54130079    -0.27403077    -1.32840193
H     -0.77036953    -2.59112513    -0.68198155
H     -1.26374371    -3.57012948     1.54360344
H     -3.38013172    -2.65670912     2.76436037
H     -2.73309608    -1.06817048     2.32211963
H     -4.80163770    -2.75086639     0.86114126
H     -4.27272246    -1.16695795     0.26899777
H     -2.99190322    -3.67232743    -0.77466759
      19
Molecule      18087 -1761.92798969   OCCC1C2CCN12
O     -0.46052074     1.50454250    -1.03104165
C     -0.47084878     0.08867703    -1.12961406
C     -1.48787461    -0.43811329    -0.12061989
C     -1.53697396    -1.94891475    -0.09844554
C     -2.70789604    -2.78392759     0.23903228
C     -4.02836075    -2.18505659    -0.24084651
C     -3.38152111    -2.12971225    -1.64635942
N     -2.11539713    -2.79889097    -1.16942259
H      0.17117624     1.84572387    -1.67058246
H     -0.74677081    -0.24301483    -2.14280868
H      0.52220779    -0.33625386    -0.91002652
H     -1.20487516    -0.07976612     0.87654034
H     -2.46166077     0.00684088    -0.34121583
H     -0.59285994    -2.39257677     0.21769052
H     -2.62413437    -3.64463604     0.89647767
H     -4.85645124    -2.89403431    -0.18951577
H     -4.34417387    -1.24697133     0.22548613
H     -3.87064322    -2.77600157    -2.37743452
H     -3.23114214    -1.14451763    -2.09838108
      18
Molecule      18088 -1695.99807982   OCCC1C2COC12
O     -0.07607364     1.39790662    -0.02988051
C     -0.08292861    -0.01052666    -0.20697918
C     -1.43735034    -0.53239432     0.26184020
C     -1.53016004    -2.03888800     0.16294345
C     -2.82215614    -2.84111524     0.15516346
C     -3.86443964    -2.15506814    -0.72124893
O     -2.92184136    -2.03378179    -1.82144266
C     -1.94631363    -2.77197307    -1.07801160
H      0.75484852     1.73990679    -0.37186425
H      0.06875860    -0.28411832    -1.26285537
H      0.72428730    -0.48792407     0.37412530
H     -1.59853926    -0.20814928     1.29678880
H     -2.21222826    -0.06278801    -0.34992152
H     -0.75098465    -2.57642734     0.70348552
H     -3.01417728    -3.65558368     0.84055005
H     -4.69154822    -2.81626325    -1.00295490
H     -4.26065012    -1.18545788    -0.39831022
H     -1.36237116    -3.51264341    -1.61324801
      19
Molecule      18089 -1764.11862525   OCCN1C2CCC12
O      0.17486075     1.24900175    -0.36601063
C      0.02105826    -0.08430719     0.07084345
C     -1.45169958    -0.42594497     0.30018297
N     -2.17336877    -0.14475280    -0.93879389
C     -2.52812728    -1.15370120    -1.91885460
C     -2.97179850    -2.48385820    -1.28162893
C     -4.04785588    -1.70497727    -0.46002066
C     -3.58007732    -0.40011943    -1.13467456
H     -0.53201860     1.37798014    -1.01330726
H      0.44777282    -0.79807482    -0.65527419
H      0.58183556    -0.19361239     1.00554329
H     -1.54724239    -1.46262642     0.65308650
H     -1.85885430     0.23428109     1.07424927
H     -2.18925393    -1.02023332    -2.94046607
H     -3.42432954    -3.15358391    -2.01580769
H     -2.21246328    -3.04350737    -0.72722806
H     -5.06480416    -1.98086402    -0.74590642
H     -3.97205151    -1.73653751     0.63071652
H     -4.21692480     0.42611634    -1.43301215
      18
Molecule      18090 -1852.61691317   C1C=CC2C=CCC12
C      0.04041863     1.60494090     0.16502083
C      1.46165179     2.01775112    -0.13493327
C      2.21698222     1.00150088    -0.54443575
C      1.45785373    -0.30906105    -0.57300954
C      2.00836349    -1.38850412     0.33332759
C      1.23621623    -1.59893264     1.39568551
C      0.01856324    -0.70768437     1.41725298
C      0.06696568     0.05498481     0.05970395
H     -0.29530550     1.94914426     1.15138014
H     -0.65503303     2.05006127    -0.55959722
H      1.79865704     3.04483219    -0.03890769
H      3.26119954     1.07186594    -0.83043935
H      1.37238217    -0.67497613    -1.60662194
H      2.94335063    -1.89822735     0.12584747
H      1.44550755    -2.31009087     2.18811979
H     -0.90977561    -1.28059628     1.53333475
H      0.05478884    -0.01953719     2.27320749
H     -0.74678909    -0.29754480    -0.57739188
      15
Molecule      18091 -1561.30944739   C1C=CC2N=COC12
C      0.02393490     1.56498135     0.19519268
C      1.44665723     1.98696321    -0.08674149
C      2.21658682     0.98236922    -0.49889903
C      1.46856317    -0.32908107    -0.54932960
N      1.99449907    -1.32336519     0.41373321
C      1.11704411    -1.40348819     1.32350233
O     -0.02864234    -0.68356084     1.23957195
C      0.04665728     0.03828577    -0.01803072
H     -0.30217033     1.80963814     1.21219351
H     -0.68591610     2.05047567    -0.48643059
H      1.77497368     3.01369436     0.03235097
H      3.26692176     1.04812245    -0.75524907
H      1.47094727    -0.77081920    -1.55157083
H      1.18704951    -2.02107709     2.21254798
H     -0.77917132    -0.31718414    -0.63777573
      15
Molecule      18092 -1506.90437643   C1N=CN2C=NCC12
C      0.03959280     1.57693219    -0.02491519
N      1.46981168     1.86561154     0.20539568
C      2.05131546     0.75604832     0.41671948
N      1.27489690    -0.41597424     0.31662413
C      1.13844821    -1.30923858     1.39826211
N     -0.03579810    -1.54067675     1.82430954
C     -0.96133465    -0.68756574     1.05133495
C     -0.10399744     0.03011334    -0.02717349
H     -0.55167383     2.06134962     0.76316261
H     -0.27430452     2.01357510    -0.97669594
H      3.10585120     0.66523705     0.65914655
H      2.03121429    -1.76602612     1.81464805
H     -1.74188430    -1.30668530     0.60132568
H     -1.45838574     0.01001394     1.73809959
H     -0.35534781    -0.33385359    -1.02674641
      18
Molecule      18093 -1853.95350834   C1C=CC2CC=CC12
C     -0.03403171     1.47370877    -0.49229187
C      1.24706199     2.06039886     0.04430850
C      2.02140032     1.14980808     0.62955184
C      1.41498034    -0.23263018     0.63449842
C      1.22250685    -0.83932433     2.05675987
C     -0.24561001    -0.63334514     2.33162678
C     -0.90909951    -0.19257032     1.26542585
C     -0.02580903     0.01639402     0.05917670
H     -0.92041214     2.03268406    -0.16693838
H     -0.04740843     1.49394568    -1.59050145
H      1.49593465     3.11054621    -0.06759513
H      2.99422657     1.34750946     1.06886048
H      2.00447775    -0.91304846     0.00909692
H      1.48282268    -1.90617554     2.08353489
H      1.86187692    -0.35138346     2.80314995
H     -0.69117755    -0.84983046     3.29696256
H     -1.97566655     0.00703460     1.23284552
H     -0.28786590    -0.69099517    -0.73614084
      15
Molecule      18094 -1561.80078730   C1C=CC2OC=NC12
C      0.01622662     1.57767356     0.16242525
C      1.43260442     2.00387186    -0.12907797
C      2.21694636     0.99896881    -0.51607077
C      1.47254927    -0.30603600    -0.54738766
O      2.01352223    -1.26657978     0.41286523
C      1.10498262    -1.30600158     1.41326306
N      0.01832973    -0.65838653     1.32358282
C      0.05925619     0.03453319     0.02209219
H     -0.31447281     1.86882584     1.16470560
H     -0.68871004     2.02946449    -0.54688016
H      1.75256132     3.03662875    -0.03868503
H      3.26515691     1.07271546    -0.77992879
H      1.48837563    -0.80511781    -1.51965146
H      1.39142228    -1.93061748     2.25275480
H     -0.76359707    -0.33229755    -0.59756731
      20
Molecule      18095 -1987.56784456   C1CC2=C(C1)CCC2
C      0.01106025     1.51588916     0.06599875
C      1.52038703     1.91006310     0.09636286
C      2.16798112     0.64906692     0.59588131
C      1.33579037    -0.39359770     0.59836540
C     -0.03856576    -0.04317256     0.10101615
C      2.01218395    -1.67780894     0.98863733
C      3.38745089    -1.17545568     1.52770539
C      3.57110599     0.27538897     0.98398400
H     -0.48125280     1.91095289     0.95996693
H     -0.51437245     1.93320124    -0.79700052
H      1.89392819     2.17771856    -0.90314028
H      1.70657291     2.78395677     0.73240399
H     -0.84794316    -0.41663544     0.74002899
H     -0.21905414    -0.46966931    -0.89683328
H      1.46072276    -2.25702144     1.73917343
H      2.13080862    -2.34248163     0.12012035
H      3.35597780    -1.14773056     2.62126438
H      4.21349213    -1.83541246     1.25001488
H      4.24351689     0.30456356     0.11381408
H      4.01536639     0.94373153     1.73154793
      18
Molecule      18096 -1794.35516901   C1CC2=C(C1)COC2
C      0.03075388     1.50050941    -0.04689753
C      1.53614206     1.90620625     0.06243406
C      2.15184210     0.66275290     0.63471636
C      1.32363975    -0.37715592     0.63740330
C     -0.02749846    -0.05713469     0.06750724
C      2.02426674    -1.59310737     1.15324977
O      3.34144127    -1.13222684     1.48400391
C      3.49503897     0.25362603     1.14847827
H     -0.52164516     1.94260586     0.78740958
H     -0.43330114     1.86771727    -0.96567889
H      1.96905123     2.14921619    -0.91818646
H      1.67761056     2.79612591     0.68680333
H     -0.86161549    -0.39218141     0.69504192
H     -0.16993716    -0.53654373    -0.91124653
H      1.55225313    -2.02205300     2.05107631
H      2.08782243    -2.40137434     0.40605602
H      4.29514611     0.37018898     0.39889506
H      3.80973735     0.81249320     2.04375260
      16
Molecule      18097 -1600.09204261   C1OCC2=C1COC2
C     -0.04823155     1.48754347     0.10846351
O      1.27289709     1.90343543    -0.26571634
C      2.09923567     0.77481968    -0.58469630
C      1.19974294    -0.40148822    -0.38431560
C     -0.00273835    -0.00239605     0.00382127
C     -0.90226338    -1.17869742     0.20409568
O     -0.07587705    -2.30732284    -0.11472666
C      1.24520439    -1.89142127    -0.48906255
H     -0.27332808     1.84427615     1.12556077
H     -0.78547520     1.94752674    -0.56778411
H      2.46815579     0.86767753    -1.61799150
H      2.98057109     0.76433777     0.07526695
H     -1.27134472    -1.27156904     1.23732778
H     -1.78349865    -1.16818933    -0.45600746
H      1.47017728    -2.24805422    -1.50622647
H      1.98251092    -2.35149230     0.18705041
      18
Molecule      18098 -1857.91121056   C1CC2=CCCC2=C1
C     -0.03822940     1.50711498     0.01058581
C      1.46745763     1.94206575    -0.00154028
C      2.21898113     0.63413534    -0.01570981
C      3.47909274     0.18417143    -0.03016408
C      3.51544789    -1.33428072    -0.03875571
C      2.00976090    -1.76923158    -0.02662998
C      1.25823755    -0.46130113    -0.01245447
C     -0.00187404    -0.01133718     0.00199575
H     -0.56400447     1.89482310     0.89284268
H     -0.58086243     1.90436083    -0.85709693
H      1.70192138     2.55550194    -0.87740882
H      1.71875689     2.54624930     0.87608622
H      4.38247474     0.78383941    -0.03554945
H      4.04122316    -1.72198846    -0.92101249
H      4.05808043    -1.73152689     0.82892725
H      1.75846022    -2.37340948    -0.90425986
H      1.77529861    -2.38267329     0.84923508
H     -0.90525623    -0.61100520     0.00737939
      15
Molecule      18099 -1559.37922826   C1OC2=NCCC2=C1
C      0.00868434     1.50600613     0.01005366
O      1.40396840     1.88347889    -0.00126203
C      2.12137725     0.74220356    -0.01419932
N      3.38083444     0.57399400    -0.02716801
C      3.58660456    -0.88927408    -0.03698035
C      2.17730191    -1.60827353    -0.02745349
C      1.25369413    -0.43054883    -0.01224323
C     -0.01027116    -0.01049669     0.00212848
H     -0.46002621     1.93802455     0.90389898
H     -0.47699386     1.94751340    -0.86999088
H      4.16886166    -1.16726625    -0.92263058
H      4.18553408    -1.17668189     0.83443356
H      2.03385194    -2.24017196    -0.90921257
H      2.05061996    -2.24978681     0.84991768
H     -0.93064146    -0.57912394     0.00788400
      18
Molecule      18100 -1849.92301502   C1CC2C=CCC2=C1
C     -0.07361406     1.49592161     0.00085629
C      1.41149247     1.96203906     0.01051479
C      2.15162121     0.80150479    -0.69302289
C      3.50441721     0.29047638    -0.24855934
C      3.48267308    -1.03140637    -0.05088569
C      2.10622755    -1.64085600    -0.29310535
C      1.26734191    -0.39338103    -0.37054801
C      0.05289181    -0.01892871     0.01979091
H     -0.63916962     1.88160563     0.85627717
H     -0.59716081     1.84937352    -0.89991785
H      1.56055034     2.93392458    -0.46858007
H      1.75587388     2.04030604     1.04776953
H      2.17748841     1.00042652    -1.77888774
H      4.38587565     0.91712470    -0.16588400
H      4.33981819    -1.63736949     0.22255026
H      2.10091173    -2.22411180    -1.22717250
H      1.78612918    -2.32560322     0.50060401
H     -0.74439165    -0.67429236     0.35289659
      15
Molecule      18101 -1509.76581961   C1CC2N=CNC2=N1
C     -0.03124087     1.41188463    -0.02889083
C      1.45303710     1.90254945     0.06687071
C      2.16721435     0.73792981    -0.63386080
N      3.48508020     0.20518211    -0.23903023
C      3.28428297    -1.04398030    -0.04483826
N      1.96605177    -1.52009954    -0.20516045
C      1.19961124    -0.36692806    -0.29045350
N      0.01209081    -0.07519598     0.04566809
H     -0.66157850     1.79783086     0.77678964
H     -0.48725529     1.72845144    -0.97734612
H      1.61918446     2.87668099    -0.39763420
H      1.76260921     1.95638038     1.11553056
H      2.19313940     0.91617652    -1.71991150
H      4.06374131    -1.75228984     0.21801934
H      1.63641916    -2.35403013     0.25728194
      15
Molecule      18102 -1510.17997585   C1CN2C=NCC2=N1
C      0.00502847     1.42125658     0.01616520
C      1.51289929     1.87587498    -0.01903443
N      2.15936151     0.58214914     0.14767504
C      3.40591762     0.00076633     0.01399569
N      3.41252880    -1.27841725    -0.07908762
C      1.99432973    -1.70655920    -0.04948843
C      1.20071677    -0.42087491     0.00474206
N     -0.01355638    -0.05592053    -0.09333769
H     -0.47432355     1.72164246     0.95525068
H     -0.57293069     1.86709039    -0.79822473
H      1.78470271     2.33988813    -0.97508268
H      1.76567874     2.57009178     0.78672697
H      4.30293633     0.61078790     0.02032553
H      1.75297071    -2.30741879    -0.93167775
H      1.81056186    -2.33667253     0.82855582
      16
Molecule      18103 -1657.48656869   C1OC2C=CCC2=C1
C     -0.03645460     1.48755894     0.07990241
O      1.29380640     1.97011394    -0.14276592
C      2.03158137     0.92604933    -0.77020271
C      3.39811866     0.55958909    -0.23238139
C      3.50259872    -0.76628904    -0.09599022
C      2.20820508    -1.50525618    -0.43312642
C      1.25974747    -0.34052127    -0.47561120
C      0.07093928    -0.02221582     0.01726319
H     -0.37886153     1.83741769     1.06269580
H     -0.72740143     1.90141140    -0.67474370
H      2.10916349     1.14848668    -1.85184037
H      4.19330465     1.27870964    -0.07676462
H      4.40336485    -1.29616152     0.19491904
H      2.29700277    -2.02576470    -1.39812778
H      1.93374712    -2.26261302     0.30896276
H     -0.68639824    -0.68722801     0.41290043
      18
Molecule      18104 -1854.07901023   C1CC2CC=CC2=C1
C     -0.07195120     1.49689575     0.00802247
C      1.42377491     1.93530453     0.02949593
C      2.13884381     0.76892503    -0.67410911
C      3.55349010     0.26445381    -0.30527288
C      3.36735692    -1.24517303    -0.31171524
C      2.07093629    -1.60540762    -0.32526274
C      1.24228049    -0.41119348    -0.33764598
C      0.01342263    -0.02031463     0.01361133
H     -0.63841026     1.89390996     0.85795504
H     -0.57745707     1.86848259    -0.89690318
H      1.59031099     2.90893656    -0.44034147
H      1.76347578     2.00226842     1.07007347
H      2.10977225     0.92454622    -1.76348581
H      4.33340030     0.60116460    -0.99619911
H      3.85786788     0.60054403     0.69776111
H      4.20186034    -1.93507933    -0.24520534
H      1.70014216    -2.62158734    -0.26491015
H     -0.81292572    -0.66124392     0.29782767
      16
Molecule      18105 -1661.54906499   C1OC2CC=CC2=C1
C     -0.02753732     1.49389704     0.08415654
O      1.32831431     1.93397109    -0.08664043
C      2.01866053     0.88828551    -0.74591732
C      3.45342752     0.53464354    -0.30399901
C      3.42302668    -0.98450167    -0.40412033
C      2.17089332    -1.47626378    -0.46918552
C      1.23486584    -0.36445490    -0.42640578
C      0.02894629    -0.02165913     0.02370740
H     -0.39487961     1.86770368     1.04816798
H     -0.67213569     1.92493304    -0.70237114
H      2.02368758     1.06582278    -1.83708653
H      4.23385003     0.99540615    -0.91637250
H      3.61885491     0.84991535     0.73534635
H      4.32318179    -1.58806776    -0.36208988
H      1.90398854    -2.52563599    -0.47490120
H     -0.77086012    -0.66131615     0.37252795
      18
Molecule      18106 -1798.69188695   C1CC2C=CCC2O1
C     -0.02949002     1.35401623     0.10679782
C      1.37554707     1.95186180     0.01366323
C      2.25841883     0.75029880     0.41583629
C      2.43172154     0.56779281     1.90498494
C      1.93132893    -0.58474875     2.34696407
C      1.35144882    -1.42108964     1.23481131
C      1.39824721    -0.48597757    -0.00212037
O      0.10519111     0.01354700    -0.35123188
H     -0.39882249     1.38038333     1.14359913
H     -0.76449640     1.85298004    -0.53139197
H      1.58953886     2.25439685    -1.01623120
H      1.51563525     2.82103322     0.66215761
H      3.22544019     0.78432418    -0.09766516
H      2.91358781     1.31940344     2.52193358
H      1.94884693    -0.91643331     3.37990775
H      1.94220285    -2.33297063     1.07399604
H      0.32127942    -1.74412882     1.42184105
H      1.78353881    -1.00526528    -0.88466544
      20
Molecule      18107 -1985.93757495   C1CC2CC=CC2C1
C     -0.10613553     1.35424691     0.19505396
C      1.29809921     1.97437746     0.10272129
C      2.26906004     0.80856496     0.40999322
C      2.65079000     0.66639477     1.91489936
C      2.02925602    -0.63823565     2.34211726
C      1.41020779    -1.25995698     1.34168553
C      1.46956870    -0.49804234     0.04086095
C      0.08245723    -0.01925389    -0.46653147
H     -0.39384408     1.22697430     1.24541877
H     -0.87825659     1.96222186    -0.28530346
H      1.46572549     2.33714655    -0.91885463
H      1.44128936     2.82809139     0.77231499
H      3.17629472     0.90219352    -0.19088050
H      3.73899050     0.65825073     2.06115017
H      2.27738728     1.50813203     2.51412064
H      2.10055456    -1.00953962     3.35942445
H      0.89462853    -2.21208715     1.42232669
H      1.97084400    -1.09262081    -0.73191030
H     -0.71686955    -0.72860303    -0.23092249
H      0.10367084     0.09560552    -1.55706183
      18
Molecule      18108 -1797.99409642   C1CC2CC=CC2O1
C      0.07901936     1.15968355     0.28202707
C      1.41747162     1.83964712    -0.03282822
C      2.25418090     0.68813635    -0.63524960
C      3.15437062    -0.08169648     0.37152847
C      2.50560885    -1.43761407     0.49545574
C      1.44669848    -1.57733810    -0.29801481
C      1.15581251    -0.33035679    -1.09722581
O     -0.11913912     0.24627219    -0.78743819
H      0.12359091     0.63461529     1.24939369
H     -0.77457901     1.84244955     0.30017669
H      1.26161696     2.62480628    -0.77885750
H      1.88525326     2.29536843     0.84394020
H      2.84713634     1.04371861    -1.47923750
H      4.18551980    -0.16600495     0.00529555
H      3.22422713     0.42339507     1.34386162
H      2.89061663    -2.20066856     1.16468301
H      0.82225975    -2.46004873    -0.37679312
H      1.14496423    -0.51852004    -2.17631364
      15
Molecule      18109 -1510.81438793   C1CC2N=COC2O1
C      0.12217817     1.24468197     0.29150940
C      1.45934659     1.86916697    -0.11724399
C      2.24657476     0.64975226    -0.63170498
N      3.00507150    -0.02799694     0.43196682
C      2.47255037    -1.17259422     0.55859605
O      1.43069665    -1.52920042    -0.22777525
C      1.12042630    -0.35295654    -1.02666458
O     -0.10077384     0.20212227    -0.67088829
H      0.16377777     0.82451674     1.30510947
H     -0.72721352     1.92782338     0.23089113
H      1.30846838     2.59011933    -0.92610350
H      1.97810422     2.36326881     0.70532240
H      2.91890263     0.90385580    -1.45408926
H      2.78740622    -1.93542605     1.26281734
H      1.06053776    -0.68814041    -2.06246008
      17
Molecule      18110 -1695.54062542   C1CC2OC=NC2C1
C     -0.04376683     1.42511893     0.24791361
C      1.38627788     1.96968030     0.07247746
C      2.29603955     0.76263665     0.33468154
O      2.64533277     0.66848475     1.74502494
C      2.04672324    -0.45826096     2.19544900
N      1.37103436    -1.18290355     1.40615273
C      1.42349037    -0.51381641     0.09081185
C      0.03988705     0.00988771    -0.35063265
H     -0.29873995     1.36982574     1.31189248
H     -0.79823662     2.05043836    -0.23617446
H      1.53622627     2.30393793    -0.96124958
H      1.63149272     2.80745568     0.72980638
H      3.23576288     0.79940465    -0.21989951
H      2.20778735    -0.65775584     3.24967492
H      1.84828627    -1.20730843    -0.63989633
H     -0.75870962    -0.65702952    -0.01908810
H      0.00137454     0.06364354    -1.44517407
      16
Molecule      18111 -1612.70812049   C1OC2CC=CC2O1
C     -0.09450653     1.20891347     0.03295292
O      1.12100557     1.89746800     0.24285697
C      2.13724973     0.91594367     0.43861549
C      2.51447117     0.71260207     1.92596230
C      1.86332693    -0.59881867     2.29134535
C      1.31282306    -1.21163256     1.24472277
C      1.46468900    -0.41497614    -0.02809289
O      0.22702587     0.00139271    -0.60948831
H     -0.60399300     1.02251717     0.99426017
H     -0.73526257     1.80241610    -0.62557219
H      2.99529818     1.21103180    -0.17001566
H      3.60318999     0.66780645     2.05852472
H      2.15945838     1.55333512     2.53177263
H      1.87539778    -0.98777337     3.30443427
H      0.79839632    -2.16527714     1.26229803
H      2.01055716    -0.95064683    -0.81018398
      18
Molecule      18112 -1795.93398283   C1OCC2C=CCC12
C      0.17999598     1.55900610     0.19011609
O      1.57426748     1.82278238     0.23298910
C      2.15089874     0.98392874    -0.75290767
C      1.39884230    -0.36732160    -0.64570573
C      2.01547489    -1.34065112     0.32565092
C      1.26635711    -1.54106227     1.40639060
C     -0.02152420    -0.75994662     1.37110964
C      0.04000286     0.03217105     0.03314514
H     -0.26485597     1.95262243     1.10813411
H     -0.28112284     2.07706881    -0.66809127
H      2.01679927     1.41960035    -1.75744776
H      3.22210370     0.90737838    -0.54780107
H      1.27118381    -0.80950024    -1.63972999
H      2.98170996    -1.79870589     0.14040562
H      1.52828326    -2.18873365     2.23645115
H     -0.89600041    -1.42204760     1.41213915
H     -0.10943689    -0.09104730     2.23747653
H     -0.81792665    -0.20970346    -0.59724060
      15
Molecule      18113 -1504.30083964   C1OCC2N=COC12
C      0.10820844     1.50739749     0.18131493
O      1.48873918     1.79514981     0.32056404
C      2.15939648     0.99056039    -0.63864265
C      1.43746794    -0.37176280    -0.61076698
N      2.00238254    -1.27942204     0.39943465
C      1.12823318    -1.37406478     1.31139225
O     -0.05899168    -0.73447313     1.18495605
C      0.02219457    -0.00239275    -0.06145455
H     -0.40915836     1.81961859     1.09080598
H     -0.32346821     2.04243163    -0.68151938
H      2.08756391     1.44040245    -1.64242562
H      3.20892766     0.91145105    -0.35138194
H      1.43818286    -0.85581377    -1.59004927
H      1.22732265    -1.95493758     2.22156914
H     -0.82904982    -0.29804025    -0.67645885
      18
Molecule      18114 -1793.73958222   C1CC2=CCCC2O1
C      0.03073180     1.41955200     0.14963547
C      1.51694588     1.87387220    -0.04732195
C      2.13732687     0.60881195    -0.55905654
C      3.31839481    -0.00086071    -0.56526720
C      3.16948890    -1.45649121    -0.97630760
C      1.64556119    -1.72030821    -0.77729753
C      1.01881861    -0.33011026    -0.93165314
O     -0.01393812    -0.00004085    -0.00636355
H     -0.36316710     1.65597362     1.14144551
H     -0.61419612     1.90468415    -0.59872190
H      1.58023494     2.70469438    -0.75853458
H      1.97586210     2.20881954     0.88698253
H      4.27100545     0.43659117    -0.28660411
H      3.47024824    -1.61904064    -2.02096949
H      3.79202578    -2.12635723    -0.37274647
H      1.24239904    -2.46724819    -1.46527785
H      1.45924767    -2.05978728     0.24635826
H      0.65719673    -0.15728385    -1.96256053
      16
Molecule      18115 -1604.97092873   C1CC2=CCOC2O1
C      0.22067544     1.26144292     0.37783691
C      1.46314429     1.93786880    -0.27125253
C      2.12229426     0.69643420    -0.76379753
C      3.22099220    -0.00150661    -0.50717775
C      2.94773386    -1.45819712    -0.79154035
O      1.54175245    -1.53586586    -1.05250595
C      1.03118649    -0.23212103    -1.22501827
O     -0.08471906     0.10038760    -0.41216071
H      0.45326179     0.96535917     1.40964451
H     -0.66418088     1.90429134     0.39018274
H      1.15397213     2.60069174    -1.08768586
H      2.05329903     2.51230206     0.44493077
H      4.14019130     0.35107212    -0.05647931
H      3.50538474    -1.85343019    -1.65459326
H      3.19732055    -2.08754209     0.07407629
H      0.70678475    -0.12846607    -2.27231983
      20
Molecule      18116 -1984.33679830   C1CC2CCC=C2C1
C     -0.04017063     1.52114770     0.03780665
C      1.43616488     1.99198051    -0.00210596
C      2.10922269     0.93309424    -0.89188741
C      3.60204985     0.57466105    -0.75735265
C      3.63371572    -0.97764722    -0.87902610
C      2.24047537    -1.38093053    -0.42939194
C      1.41223374    -0.33991110    -0.45510770
C      0.01026905    -0.03975566     0.00849778
H     -0.58314402     1.90738453     0.90463789
H     -0.56316021     1.88818790    -0.85239255
H      1.53815327     3.01827465    -0.36715529
H      1.87231155     1.95270501     1.00424628
H      1.86113023     1.15328186    -1.94327034
H      4.24228873     1.07282757    -1.49065106
H      3.95655674     0.86375400     0.23914947
H      3.82910189    -1.29556242    -1.91406567
H      4.42409037    -1.42906485    -0.26833011
H      1.99072072    -2.39258298    -0.12727839
H     -0.17637424    -0.47081559     0.99823433
H     -0.75689624    -0.45106234    -0.65725424
      17
Molecule      18117 -1688.25649550   C1CC2CCN=C2O1
C     -0.02174801     1.38843956     0.03834645
C      1.41248324     1.96297950    -0.04977586
C      2.14231006     0.79243756    -0.71882728
C      3.57184733     0.32917568    -0.41379065
C      3.38153014    -1.22389613    -0.35585852
N      1.98691810    -1.46475122     0.07702629
C      1.38193417    -0.37341349    -0.13257243
O      0.12091972    -0.04497562     0.20416897
H     -0.59627747     1.76157492     0.88878079
H     -0.59057074     1.57694882    -0.88021404
H      1.44116520     2.90360879    -0.60377508
H      1.81017431     2.14125525     0.95514399
H      1.96733399     0.82376185    -1.80404249
H      4.31428853     0.64615207    -1.14972102
H      3.88830747     0.69759323     0.56861054
H      3.55374628    -1.68486037    -1.33852370
H      4.07256165    -1.70227042     0.34451905
      18
Molecule      18118 -1792.00075348   C1CC2COCC2=C1
C     -0.06139162     1.49753551     0.04798602
C      1.42466737     1.95657844    -0.05076653
C      2.14246258     0.76652447    -0.71511084
C      3.48336929     0.22353958    -0.21000588
O      3.43621908    -1.18015151    -0.49432842
C      2.07973624    -1.64654013    -0.41220071
C      1.24916343    -0.40174590    -0.36173049
C      0.05403359    -0.01677332     0.07355581
H     -0.56474805     1.89699445     0.93556486
H     -0.64709524     1.84119224    -0.81703200
H      1.54469478     2.89735815    -0.59399159
H      1.82209386     2.10551436     0.96006478
H      2.20025247     0.89148319    -1.80636863
H      4.36667351     0.62315920    -0.71555757
H      3.58699458     0.40226980     0.87319758
H      1.88586527    -2.27070902    -1.29442481
H      1.93939291    -2.27439984     0.47950777
H     -0.74535441    -0.66401509     0.41722031
      18
Molecule      18119 -1793.26706759   C1CC2OCC=C2C1
C      0.02009283     1.51503194     0.12864689
C      1.51188142     1.93047672     0.01282933
C      2.05417049     0.90803542    -0.99804543
O      3.44189680     0.61943974    -0.97614316
C      3.61024354    -0.79995211    -0.87258923
C      2.25561672    -1.33470745    -0.46335389
C      1.36523186    -0.35512324    -0.55287958
C     -0.02109246    -0.04201905    -0.06985073
H     -0.42083146     1.82297589     1.07964194
H     -0.56266607     2.00138289    -0.66038233
H      1.63800923     2.97298080    -0.29025050
H      2.03345196     1.78385078     0.96488184
H      1.75199669     1.20915459    -2.01816060
H      3.96299766    -1.21305856    -1.83325126
H      4.38723297    -1.01380944    -0.12534702
H      2.10419996    -2.34462063    -0.10283630
H     -0.25107516    -0.57388604     0.85809628
H     -0.79485163    -0.32363338    -0.79268475
      15
Molecule      18120 -1496.76005835   C1OC2CCN=C2O1
C      0.00578654     1.40422585     0.06606153
O      1.30401870     1.93419957    -0.06993691
C      2.00869448     0.91660861    -0.78348504
C      3.46921148     0.61221700    -0.47206771
C      3.43386543    -0.95776493    -0.49765844
N      2.07473915    -1.35548868    -0.04863933
C      1.37093269    -0.32007743    -0.21811401
O      0.12202184    -0.03648974     0.19140072
H     -0.45367722     1.79833921     0.97462612
H     -0.61813248     1.61557952    -0.81536942
H      1.82660460     1.02065112    -1.86580362
H      4.18389588     1.04648855    -1.17358518
H      3.70420714     0.96184711     0.53767823
H      3.63323414    -1.34641692    -1.50488001
H      4.17951371    -1.39867837     0.16919665
      16
Molecule      18121 -1569.95150780   C1CN2CCN=C2O1
C      0.07805712     1.36328720    -0.13499408
C      1.51707686     1.79912272     0.21606206
N      2.13560596     0.49167860     0.32915921
C      3.31167514     0.13972480     1.12158685
C      2.95641812    -1.33782792     1.48959892
N      1.48229892    -1.43301386     1.41422412
C      1.14788862    -0.38978188     0.77511278
O     -0.08153948     0.06741648     0.48388055
H     -0.69187907     2.02742231     0.26078967
H     -0.05550261     1.25417671    -1.21644455
H      1.96308772     2.41522836    -0.56941798
H      1.55107341     2.36054088     1.16475839
H      4.23976511     0.23685178     0.55297870
H      3.38251271     0.77362390     2.02056238
H      3.41429635    -2.03535939     0.77574553
H      3.31079156    -1.61067670     2.48713468
      16
Molecule      18122 -1599.20976430   C1OC2COCC2=C1
C     -0.01087983     1.49966406     0.09569904
O      1.30510429     1.95995699    -0.24461161
C      2.01558448     0.88484160    -0.82619587
C      3.37969620     0.49775697    -0.23643888
O      3.48818522    -0.90012653    -0.53758251
C      2.18231791    -1.51090092    -0.53080455
C      1.24014085    -0.35420427    -0.46708565
C      0.08172774    -0.01133117     0.07835686
H     -0.27719563     1.88797338     1.08770839
H     -0.75084595     1.89527712    -0.62007884
H      2.11169182     1.02783680    -1.91572479
H      4.24099359     0.99227536    -0.69131426
H      3.37894526     0.68815055     0.84733864
H      2.08763567    -2.11168052    -1.44419784
H      2.07440702    -2.18386220     0.33040551
H     -0.67097394    -0.65620852     0.51386405
      22
Molecule      18123 -2117.40520128   C1CC2CCCC2C1
C     -0.05901552     1.57527088    -0.06849896
C      1.43313584     1.94326346     0.01410783
C      2.14241002     0.86030840    -0.82845784
C      3.50237362     0.33467549    -0.31857333
C      3.47367054    -1.17091413    -0.63657793
C      2.02247498    -1.56989336    -0.31470045
C      1.17612790    -0.38323073    -0.82588222
C     -0.04674908     0.03868432     0.01811588
H     -0.66477283     2.04759532     0.71137898
H     -0.47074602     1.89315584    -1.03511877
H      1.64427380     2.96108563    -0.32750927
H      1.76605910     1.88085084     1.05840440
H      2.25901804     1.22269255    -1.85542520
H      4.35783034     0.85167532    -0.76371244
H      3.57326606     0.47584460     0.76785898
H      3.67959591    -1.33308966    -1.70251438
H      4.21541910    -1.74612771    -0.07339028
H      1.73197507    -2.52767131    -0.75687087
H      1.90534688    -1.67074864     0.77222078
H      0.85166977    -0.58835829    -1.85166547
H      0.09815532    -0.26575377     1.06291722
H     -0.98155080    -0.41828414    -0.32036514
      20
Molecule      18124 -1930.36408136   C1CC2CCOC2C1
C      0.00866842     1.48885584     0.10477329
C      1.46695325     1.96842414     0.00976004
C      2.13899195     0.95771178    -0.94519131
C      3.57442958     0.53761578    -0.58000614
C      3.33360359    -0.68731413     0.31045146
O      2.22305532    -1.35503357    -0.27196519
C      1.32580336    -0.36980776    -0.78544816
C      0.15106439    -0.04067217     0.16730711
H     -0.53006598     1.90761980     0.95983300
H     -0.54060304     1.78180644    -0.79903502
H      1.56504029     3.00222650    -0.33350200
H      1.93365512     1.91378193     1.00210415
H      2.08096496     1.32552416    -1.97283770
H      4.13046412     0.24062980    -1.47459452
H      4.13741384     1.32849520    -0.07599816
H      4.17089005    -1.39014361     0.33995709
H      3.11311197    -0.37969104     1.34672902
H      0.96001111    -0.75404686    -1.74282731
H      0.43351254    -0.35377667     1.17916463
H     -0.76545584    -0.57653638    -0.09307726
      18
Molecule      18125 -1746.83575945   C1CC2CCOC2O1
C      0.36487495     1.19847138     0.53438184
C      1.38606512     1.95944094    -0.32175237
C      2.17368388     0.83248482    -1.02430873
C      3.47431126     0.37241607    -0.33102977
C      3.01932123    -0.81872785     0.52279607
O      1.95408890    -1.41036289    -0.21304829
C      1.23254675    -0.40664045    -0.89453458
O      0.07598101     0.01693109    -0.20502521
H      0.77143286     0.95238307     1.52678494
H     -0.57446396     1.73883300     0.68052318
H      0.86351212     2.56989552    -1.06400824
H      2.02357732     2.62367938     0.26751568
H      2.35759502     1.08060022    -2.07034511
H      4.19813360     0.03541077    -1.07880715
H      3.94700679     1.16204108     0.25882013
H      3.79223783    -1.57970131     0.66145733
H      2.67898543    -0.49697035     1.51846545
H      0.88819036    -0.85449010    -1.82974138
      20
Molecule      18126 -1927.19955111   C1CC2COCC2C1
C     -0.05189260     1.56929505    -0.02480759
C      1.44258524     1.93788013     0.01372655
C      2.12467895     0.86908056    -0.86714416
C      3.45810778     0.27858251    -0.36552481
O      3.39926758    -1.11340742    -0.64217222
C      2.06554058    -1.51391078    -0.36207662
C      1.16272619    -0.36893680    -0.86442166
C     -0.03931675     0.03022343     0.01832175
H     -0.62848672     2.01916710     0.78946765
H     -0.49785247     1.91344651    -0.96643896
H      1.63988169     2.95958916    -0.32306699
H      1.81152623     1.86355565     1.04490486
H      2.24944633     1.24264659    -1.88690197
H      4.34365029     0.67866394    -0.86624947
H      3.56855304     0.45099144     0.71938969
H      1.89582370    -2.47194667    -0.86041212
H      1.92790649    -1.66121619     0.72342366
H      0.82905593    -0.58466327    -1.88282888
H      0.12659937    -0.30576839     1.05009509
H     -0.98134037    -0.41466025    -0.31472548
      18
Molecule      18127 -1739.67085633   C1CC2COCC2O1
C      0.12223248     1.21460060     0.30926343
C      1.43156382     1.88473552    -0.12784877
C      2.24391626     0.69323284    -0.66156581
C      3.07538007    -0.07083060     0.38823482
O      2.92176899    -1.44655676     0.07839368
C      1.56422154    -1.62251550    -0.29590560
C      1.14869325    -0.34012286    -1.05811089
O     -0.10884115     0.18754463    -0.64831716
H      0.21761738     0.79359929     1.32321176
H     -0.74382100     1.88186749     0.30133970
H      1.23649012     2.60527511    -0.92736368
H      1.93096771     2.41233172     0.69019344
H      2.86914323     0.96401870    -1.51384552
H      4.14253281     0.16303830     0.36104649
H      2.70288578     0.14308135     1.40516491
H      1.49891293    -2.53341148    -0.89576332
H      0.91118947    -1.73412357     0.58475090
H      1.08588304    -0.51463700    -2.13527324
      18
Molecule      18128 -1743.17298668   C1CC2OCCC2O1
C     -0.05241040     1.37304848     0.18407093
C      1.37614986     1.91881355     0.12621868
C      2.20490201     0.69079623     0.51669324
O      2.31399617     0.54069330     1.93413113
C      1.52519355    -0.56216329     2.38114614
C      1.39272213    -1.49027495     1.17158015
C      1.35599924    -0.49590557     0.00658753
O      0.04029805     0.01014152    -0.23091663
H     -0.45705225     1.44033278     1.20514010
H     -0.74727043     1.88371145    -0.48934975
H      1.62954497     2.22560891    -0.89431164
H      1.55491371     2.75823921     0.80076307
H      3.21684608     0.71666224     0.09973747
H      2.03702553    -1.01883431     3.23354369
H      0.53699789    -0.21855466     2.72209645
H      2.27559277    -2.13226054     1.08097841
H      0.50090107    -2.11935351     1.19432734
H      1.72618651    -0.92949655    -0.92803136
      18
Molecule      18129 -1744.74238786   C1CC2OCOC2C1
C      0.04585518     1.50878421     0.09951472
C      1.50003834     1.97877149    -0.08488930
C      2.13681894     0.90375596    -0.99078728
O      3.45574281     0.51046980    -0.62425908
C      3.30808645    -0.63523417     0.18074549
O      2.21817815    -1.36161740    -0.33591751
C      1.28134979    -0.39033131    -0.79147731
C      0.17884300    -0.01981904     0.22291843
H     -0.44764232     1.96761789     0.96048816
H     -0.54873138     1.76542839    -0.78622891
H      1.58612058     2.98564255    -0.50051500
H      2.02300442     1.97751586     0.87835126
H      2.17724789     1.22621789    -2.03434558
H      4.21374061    -1.24443529     0.11251873
H      3.12533544    -0.35211046     1.23458791
H      0.86025630    -0.76603944    -1.72750820
H      0.52430500    -0.28958232     1.22751346
H     -0.75585510    -0.55709636     0.04510718
      16
Molecule      18130 -1552.88450526   C1OC2COCC2O1
C      0.23208344     1.39260987     0.22415272
O      1.16060243     1.91860453    -0.69775446
C      2.01287653     0.84123097    -1.05771447
C      3.29267576     0.70831480    -0.20395155
O      3.41366966    -0.67366493     0.09813681
C      2.10004819    -1.16054543     0.32859757
C      1.19797589    -0.43572065    -0.69383016
O     -0.02379272     0.06264976    -0.16886746
H      0.63983231     1.42487667     1.25050074
H     -0.69515936     1.96958789     0.17238830
H      2.23300698     0.93406636    -2.12246269
H      4.20255304     1.01825421    -0.72220596
H      3.18316759     1.31717344     0.70789760
H      2.11963190    -2.24570530     0.20788596
H      1.75118835    -0.92675926     1.34732736
H      0.95786565    -1.06407093    -1.55306687
      18
Molecule      18131 -1736.03130141   C1OCC2COCC12
C      0.02699183     1.56052588    -0.05785419
O      1.40085439     1.92031328    -0.07691043
C      2.05885613     1.03931487     0.82205585
C      1.38349110    -0.33559426     0.64420723
C      1.02818922    -1.12448127     1.92075947
O     -0.28697791    -1.62273578     1.72229647
C     -1.00371639    -0.60298818     1.04136548
C     -0.01062268     0.02201965     0.04072246
H     -0.47883122     2.01366394     0.81212402
H     -0.43231489     1.95978816    -0.96552620
H      3.12318154     1.04785465     0.57430296
H      1.94434814     1.39193693     1.86157746
H      1.95513003    -0.95837638    -0.04605848
H      1.68092848    -1.97989917     2.11161179
H      1.06120747    -0.46235962     2.80312128
H     -1.87500505    -1.06724284     0.57279524
H     -1.36150347     0.15956738     1.75450062
H     -0.12947301    -0.42388647    -0.94828607
      16
Molecule      18132 -1586.86163297   CC1C2C(CN12)C#N
C     -0.07539366     1.56629576    -0.03450125
C      0.06937236     0.06268912    -0.06690323
C      0.62295809    -0.74625221    -1.17242140
C      1.77210803    -0.02254689    -1.89584893
C      2.44466500     0.06832393    -0.48817348
N      1.32679207    -0.68168868     0.17606400
C      2.49752400    -0.83435754    -2.85796247
N      3.07582497    -1.47944851    -3.62349735
H      0.65684990     2.09409178    -0.64925779
H     -1.06989286     1.84581261    -0.39654801
H      0.02091080     1.93563441     0.99184840
H     -0.73658562    -0.44646741     0.45901464
H      0.16145052    -1.65604039    -1.54149785
H      1.49921222     0.92360844    -2.37351500
H      3.36243254    -0.51591158    -0.42346761
H      2.62641637     1.07347719    -0.09908606
      18
Molecule      18133 -1796.04003193   CC1C2CC(C#C)C12
C     -0.10541775     1.49902354    -0.19342217
C      0.06148019     0.00794233     0.01140883
C      1.32752033    -0.77833204    -0.19549802
C      2.56067819    -0.01038830     0.29575733
C      1.94272309     0.02111778     1.74479005
C      1.82438556     1.27972376     2.46147238
C      1.74650948     2.31614649     3.06784570
C      0.68259657    -0.68358605     1.19613879
H      0.74876760     2.07372528     0.16750529
H     -0.24207354     1.72438579    -1.25724695
H     -0.98807657     1.86479637     0.34190743
H     -0.80236546    -0.55836731    -0.33572265
H      1.36791428    -1.63244021    -0.86090880
H      3.48222362    -0.59418736     0.26435182
H      2.74682391     0.96128336    -0.16857237
H      2.49716942    -0.68466442     2.37145354
H      1.66729719     3.23191789     3.59927577
H      0.14424158    -1.44063398     1.75460402
      17
Molecule      18134 -1668.73718596   CC1C2CC(C#C)N12
C     -0.41530687     1.43801675    -0.08290014
C     -0.02948099    -0.02302730    -0.07786686
C      0.62317310    -0.76056846    -1.17687778
C      1.66001964     0.08262558    -1.91392168
C      2.37190725     0.24546003    -0.53658115
C      2.68939096     1.55969314    -0.00988780
C      2.99858135     2.64003666     0.41931044
N      1.31856402    -0.58814890     0.17717288
H      0.21874912     2.05438597    -0.72056536
H     -1.44800293     1.53114485    -0.43726244
H     -0.36797299     1.85266426     0.92866746
H     -0.74226188    -0.63524250     0.47345279
H      0.28184249    -1.73571944    -1.51006822
H      2.26333542    -0.47957955    -2.62760841
H      1.29490748     0.99116388    -2.39875533
H      3.28407054    -0.35852135    -0.51892874
H      3.25947986     3.59501843     0.80383118
      17
Molecule      18135 -1714.65519135   CC1C2CC(C#N)C12
C     -0.08104954     1.53398178    -0.11860524
C      0.06981459     0.03554845     0.04030895
C      1.32115682    -0.76232849    -0.20259141
C      2.57101727    -0.02501026     0.29506362
C      1.96554127    -0.02459436     1.74655012
C      1.85220090     1.23409607     2.47519927
N      1.77189222     2.23182413     3.05470896
C      0.69209784    -0.69834766     1.19919540
H      0.79367662     2.09280322     0.21881936
H     -0.25285304     1.78677866    -1.17056273
H     -0.93692006     1.89890962     0.45811280
H     -0.80609528    -0.50980280    -0.30899108
H      1.34532987    -1.60020091    -0.88835201
H      3.48222598    -0.62258395     0.24703223
H      2.76978713     0.95432364    -0.14623602
H      2.52177416    -0.72438292     2.37555511
H      0.15358230    -1.46123831     1.74809701
      16
Molecule      18136 -1586.17011753   CC1C2CC(C#N)N12
C     -0.33903451     1.48200104    -0.05018939
C     -0.00833618     0.00802787    -0.07135027
C      0.60662042    -0.73975371    -1.18421049
C      1.66919446     0.07317199    -1.92120721
C      2.38941980     0.19449965    -0.54756701
C      2.72405665     1.50921243    -0.00975303
N      3.01330369     2.54802274     0.40767414
N      1.32354545    -0.60729055     0.16734352
H      0.28714067     2.08509721    -0.70913262
H     -1.37929859     1.61430133    -0.36609009
H     -0.24055274     1.88647801     0.96144498
H     -0.73266765    -0.58707352     0.48259202
H      0.23242149    -1.69987786    -1.52377023
H      2.25282561    -0.50468301    -2.63788017
H      1.33573853     0.99726906    -2.39832648
H      3.30192431    -0.40683430    -0.53017272
      16
Molecule      18137 -1584.12004410   CC1C2NC(C#N)C12
C     -0.05378616     1.52615353    -0.14498815
C      0.05153896     0.02783290     0.03320623
C      1.30416445    -0.76834136    -0.16003018
N      2.46711437     0.03744808     0.28710411
C      1.97002445    -0.05830861     1.69803045
C      1.93052291     1.20085659     2.45061314
N      1.89876788     2.17524307     3.07130900
C      0.65613510    -0.69994920     1.22015640
H      0.89935725     2.01883305     0.05355041
H     -0.34197405     1.76161003    -1.17502509
H     -0.80868234     1.95225003     0.52276656
H     -0.82107925    -0.52437485    -0.31299126
H      1.41999058    -1.59201114    -0.85409648
H      3.34195870    -0.46478768     0.18638842
H      2.54346972    -0.78166977     2.28756221
H      0.11064090    -1.43494167     1.79694674
      16
Molecule      18138 -1603.29359592   CC1C2OC(C#C)C12
C     -0.10932702     1.49807200    -0.18524129
C      0.03725975     0.00610230     0.01300576
C      1.32121765    -0.74252275    -0.15024824
O      2.44256697     0.03843684     0.28717678
C      1.95375711    -0.01012727     1.66297246
C      1.92858335     1.26536733     2.36033697
C      1.92822030     2.29472510     2.98132046
C      0.65864788    -0.69566071     1.21135161
H      0.82912416     2.01544116     0.01837788
H     -0.39625841     1.71231132    -1.22044305
H     -0.87953752     1.91370343     0.47193511
H     -0.80711164    -0.58108643    -0.34727684
H      1.52065633    -1.55047555    -0.84471570
H      2.57954382    -0.71534653     2.22547961
H      1.91810820     3.21073759     3.51897807
H      0.14814955    -1.46008272     1.78113141
      15
Molecule      18139 -1519.65913389   CC1C2OC(C#N)C12
C     -0.07133558     1.53630913    -0.10798326
C      0.04890723     0.03607691     0.04112922
C      1.31216706    -0.73384038    -0.16001358
O      2.45694944     0.01221309     0.29523304
C      1.97843421    -0.06897632     1.65865220
C      1.95941217     1.21160164     2.37405596
N      1.94843312     2.19918108     2.97396252
C      0.66557579    -0.71494729     1.21267950
H      0.88141923     2.03400925     0.07974163
H     -0.38152849     1.78554175    -1.12791594
H     -0.81423401     1.94675722     0.58220199
H     -0.81133874    -0.52402355    -0.32373169
H      1.49558245    -1.52456731    -0.87733680
H      2.60168827    -0.76994779     2.22696274
H      0.15000107    -1.48464185     1.76952412
      16
Molecule      18140 -1585.28219163   CN1C2CC(C#N)C12
C     -0.18458698     1.46345744    -0.19198087
N      0.08601311     0.05066793     0.03234961
C      1.36725896    -0.57659595    -0.15492166
C      2.54712397     0.29130475     0.32784652
C      1.90469838     0.31414805     1.75948123
C      1.65665693     1.58638142     2.42231760
N      1.46461995     2.59641699     2.95244821
C      0.70045311    -0.50291620     1.20250652
H      0.62315483     2.14840938     0.09374160
H     -0.39679326     1.60555643    -1.25579233
H     -1.07649978     1.74178259     0.37567977
H      1.44785013    -1.41302973    -0.84028688
H      3.50220256    -0.23557478     0.32629459
H      2.67493554     1.25737723    -0.16480617
H      2.48867729    -0.31473389     2.43663345
H      0.16917237    -1.25091099     1.78072176
      16
Molecule      18141 -1611.25794610   OC1C2CC(C#C)C12
O      0.12074337     1.37474514     0.25467931
C     -0.01491947    -0.00833297     0.11414589
C     -0.44140509    -0.87139507     1.26247953
C     -1.47554573    -0.11990045     2.10659243
C     -2.41621092    -0.02465838     0.84582480
C     -2.88988490     1.27559549     0.39538650
C     -3.27089140     2.34921050     0.00500164
C     -1.32829848    -0.72261440     0.00529198
H     -0.62657944     1.80454269    -0.17669255
H      0.76585137    -0.45172995    -0.50326713
H      0.13719330    -1.72476543     1.59394527
H     -1.92413207    -0.71758634     2.90088960
H     -1.13356111     0.83514373     2.50907208
H     -3.27215195    -0.69193328     0.98117506
H     -3.62274611     3.29471810    -0.32707130
H     -1.54168220    -1.42163155    -0.79505170
      15
Molecule      18142 -1529.64218204   OC1C2CC(C#N)C12
O      0.05093072     1.39711594     0.33414264
C     -0.04142599     0.02128206     0.12890172
C     -0.44681258    -0.85720650     1.26421774
C     -1.49307380    -0.13939703     2.12525244
C     -2.43612279    -0.04484862     0.87100250
C     -2.91155795     1.26379533     0.43369690
N     -3.28880791     2.29232756     0.06256887
C     -1.34763795    -0.71503433     0.01498208
H     -0.36400653     1.85662023    -0.40425279
H      0.74191933    -0.39907902    -0.50280935
H      0.14766628    -1.70325359     1.58462438
H     -1.92927084    -0.76727268     2.90254847
H     -1.17443335     0.81244661     2.55082699
H     -3.30008813    -0.70181609     0.99461365
H     -1.55396287    -1.41094279    -0.78902110
      14
Molecule      18143 -1397.88715638   OC1C2NC(C#N)C12
O      0.13505183     1.34375635     0.06812584
C     -0.01381495    -0.03033535     0.00492760
C     -0.45996748    -0.83661675     1.17494815
N     -1.38396184     0.03823679     1.93968605
C     -2.38587102    -0.05980661     0.82604095
C     -2.97901213     1.21269578     0.40041107
N     -3.48536166     2.19885167     0.07481599
C     -1.35138479    -0.74809547    -0.07604241
H     -0.23073229     1.62051720     0.92201210
H      0.74535665    -0.49418857    -0.61834497
H      0.06717041    -1.65959909     1.64223809
H     -1.73087902    -0.38929397     2.79001979
H     -3.19958330    -0.74999395     1.07072790
H     -1.59865079    -1.46996976    -0.84298151
      14
Molecule      18144 -1416.41813850   OC1C2OC(C#C)C12
O      0.18184276     1.32700404     0.00372848
C      0.00187469    -0.04697887    -0.00182710
C     -0.46220760    -0.80463377     1.19088080
O     -1.36849644     0.02443214     1.93903099
C     -2.34788226    -0.03232490     0.84721088
C     -2.89312191     1.25804721     0.46150829
C     -3.38026499     2.31335353     0.15540609
C     -1.34429685    -0.75358987    -0.05715633
H     -0.27123635     1.66547685     0.78783764
H      0.75976516    -0.54549866    -0.59970535
H      0.03676812    -1.60504996     1.72523439
H     -3.16001637    -0.70306194     1.15239083
H     -3.79473018     3.24987082    -0.12709389
H     -1.60388001    -1.50829808    -0.78723643
      13
Molecule      18145 -1331.83864722   OC1C2OC(C#N)C12
O      0.09773055     1.36097241    -0.01151023
C     -0.02607941    -0.01731427    -0.00611690
C     -0.45969827    -0.78478723     1.19009889
O     -1.39425792     0.01898980     1.93902033
C     -2.36031155    -0.07117410     0.85544409
C     -2.92242808     1.22344862     0.45719440
N     -3.40723818     2.22800332     0.15606472
C     -1.35059956    -0.76765571    -0.05417207
H     -0.25543414     1.68953417     0.82584532
H      0.74132927    -0.49713521    -0.60744925
H      0.06358913    -1.56490344     1.72998880
H     -3.18114385    -0.73223568     1.15445386
H     -1.59522188    -1.53236971    -0.77802724
      17
Molecule      18146 -1644.71110341   CC1C2C(CN12)C=O
C     -0.06980174     1.55827554     0.02839728
C      0.08395771     0.05674739    -0.03169599
C      0.57005459    -0.73020872    -1.18500301
C      1.66925835    -0.01252051    -1.97851059
C      2.41482688     0.09645544    -0.61090059
N      1.35815756    -0.67688066     0.12435790
C      2.39179179    -0.91620392    -2.94188822
O      2.64098787    -0.64157833    -4.08722081
H      0.60432262     2.09285685    -0.64367435
H     -1.09310089     1.83207044    -0.24777209
H      0.10755822     1.92147992     1.04650340
H     -0.68430123    -0.46719435     0.53511243
H      0.07551163    -1.63885123    -1.51670007
H      1.39184419     0.90896998    -2.49577591
H      3.35253841    -0.46357965    -0.58619937
H      2.59923213     1.10575067    -0.23378902
H      2.70029708    -1.89403617    -2.50237493
      18
Molecule      18147 -1770.33222401   CC1C2CC(C=O)C12
C     -0.13380554     1.52231744     0.01394267
C      0.05100312     0.02756534     0.17049933
C      1.28036585    -0.75811934    -0.19257582
C      2.56988444    -0.00909876     0.17795459
C      2.09389185    -0.00710770     1.67837339
C      2.07083408     1.28406320     2.45286851
O      1.10233781     1.76005529     2.98924362
C      0.79083916    -0.69468901     1.26622007
H      0.79479624     2.08418364     0.13622461
H     -0.52327919     1.75132694    -0.98428793
H     -0.84055050     1.90619124     0.75528365
H     -0.84984454    -0.52736533    -0.08896586
H      1.24822967    -1.59480125    -0.88011004
H      3.47320954    -0.60331235     0.03200440
H      2.71899701     0.96677516    -0.29497986
H      2.74308382    -0.68821269     2.24419339
H      3.06459892     1.79079050     2.51550593
H      0.30625987    -1.46599791     1.85236525
      17
Molecule      18148 -1642.72001586   CC1C2CC(C=O)N12
C     -0.34571628     1.43128828     0.10099451
C      0.00553805    -0.03742167     0.04427695
C      0.57901572    -0.75133542    -1.11297553
C      1.59952731     0.09325109    -1.87901613
C      2.36899231     0.17431176    -0.52562585
C      2.81559450     1.49816442     0.03596115
O      2.50387225     1.95689440     1.10401074
N      1.35029255    -0.64386519     0.20666918
H      0.22406418     2.04383666    -0.60040149
H     -1.40654968     1.55113223    -0.14495754
H     -0.17325864     1.83032675     1.10315307
H     -0.69225581    -0.64929859     0.61378602
H      0.19917872    -1.70499587    -1.46571269
H      2.14408626    -0.45992820    -2.64456277
H      1.22981762     1.02535821    -2.31640228
H      3.28648576    -0.42668634    -0.59661303
H      3.52477278     2.03594755    -0.63971359
      17
Molecule      18149 -1662.38679013   CC1C2CN(C=O)C12
C      0.29541190     1.61051403     0.04145392
C      0.18422262     0.10517699    -0.04771362
C      0.63054653    -0.73834763    -1.22259185
C      1.96059426    -0.24037083    -1.81590148
N      2.55539566    -0.34966635    -0.47316257
C      3.57558716     0.36891646     0.05987872
O      4.35858814     1.03692499    -0.58302446
C      1.33111966    -0.85764898     0.13167371
H      1.24361824     1.98092553    -0.35604661
H     -0.51176521     2.09239006    -0.52010682
H      0.22265696     1.94194359     1.08265938
H     -0.72920862    -0.29655550     0.38890851
H     -0.01734600    -1.45711767    -1.70447430
H      2.41231600    -0.94300787    -2.52206873
H      1.98863175     0.76742289    -2.24082232
H      3.63442411     0.24172767     1.16109465
H      1.35426003    -1.67258296     0.84549049
      16
Molecule      18150 -1577.73639027   CC1C2OC(C=O)C12
C     -0.08942444     1.52535054    -0.19318659
C      0.02574952     0.03200920     0.01832168
C      1.28889960    -0.74534863    -0.15353017
O      2.43600047     0.00602398     0.27248978
C      1.97057186    -0.03153716     1.63202275
C      1.95784640     1.27017867     2.39514110
O      2.32452241     2.33849794     1.98370382
C      0.64065505    -0.68019886     1.21853560
H      0.86764590     2.02212966    -0.02904467
H     -0.40755682     1.73200208    -1.22047202
H     -0.83025255     1.96782911     0.48089922
H     -0.83351522    -0.54169007    -0.32834028
H      1.46294708    -1.56567117    -0.84011397
H      2.57353319    -0.74233726     2.22145005
H      1.57198714     1.14190652     3.43546541
H      0.12268850    -1.44090735     1.78617490
      17
Molecule      18151 -1641.11861170   CN1C2CC(C=O)C12
C      0.05715225     1.61378572    -0.22161069
N      0.26560116     0.18636030    -0.04052083
C      1.49340918    -0.49826790    -0.34984805
C      2.75536939     0.30556768     0.03355122
C      2.22675711     0.34142598     1.51132001
C      2.10551530     1.64937034     2.24837419
O      1.10622553     2.04717406     2.79198882
C      0.95997514    -0.41756729     1.06646085
H      0.95236419     2.23992941    -0.10129456
H     -0.33306899     1.77827617    -1.23098410
H     -0.68596451     1.95492937     0.50265409
H      1.47383652    -1.32304290    -1.05418685
H      3.67477332    -0.27328218    -0.06621149
H      2.89158024     1.26608171    -0.47228828
H      2.86998088    -0.30026162     2.12799488
H      3.04954746     2.24464721     2.28047600
H      0.43943462    -1.15846630     1.66277634
      16
Molecule      18152 -1584.78771417   OC1C2CC(C=O)C12
O      0.00147784     1.41841300     0.06892703
C     -0.03948814     0.01797753     0.05254501
C     -0.43874478    -0.80401019     1.23760522
C     -1.50141209    -0.06530802     2.06046227
C     -2.45796901    -0.05398078     0.81596799
C     -3.04465458     1.26166845     0.35713025
O     -4.22881079     1.44160790     0.20595112
C     -1.34062866    -0.70644276    -0.02369707
H      0.76461692     1.68972246     0.59111104
H      0.73544977    -0.44235697    -0.56187990
H      0.15996523    -1.63473709     1.59239026
H     -1.91415018    -0.65376083     2.88032610
H     -1.19892135     0.91380596     2.44338171
H     -3.28602909    -0.75057010     0.96302995
H     -2.30591416     2.06592058     0.16998272
H     -1.52902653    -1.43920917    -0.79955649
      15
Molecule      18153 -1474.87943068   OC1C2CN(C=O)C12
O     -0.27646647     1.47375126    -0.32348734
C     -0.10685235     0.10276500    -0.16420365
C     -1.30818475    -0.75092350     0.09656109
C     -2.50450212    -0.26541900    -0.73993837
N     -1.67907372    -0.42114080    -1.95285315
C     -1.70290811     0.36497835    -3.06383506
O     -2.63356662     1.06473788    -3.39683549
C     -0.51839012    -0.89820559    -1.21806460
H      0.37943297     1.79685911    -0.95067064
H      0.77644146    -0.20109250     0.40032815
H     -1.37462266    -1.43393391     0.93167852
H     -3.35388972    -0.95308571    -0.72958345
H     -2.84247971     0.75837270    -0.56691209
H     -0.77508508     0.24911829    -3.66471330
H      0.10412650    -1.70245139    -1.59308468
      14
Molecule      18154 -1392.25023882   OC1C2OC(C=O)C12
O      0.05244050     1.43525466     0.08034001
C     -0.05929228     0.05924049     0.02245049
C     -0.45942944    -0.79567406     1.17058999
O     -1.41601394    -0.09454304     1.98191358
C     -2.38341612    -0.12870440     0.91576609
C     -2.99970939     1.20685700     0.56454996
O     -2.62872144     2.26786325     0.99657496
C     -1.36403350    -0.72671378    -0.06731797
H     -0.49337286     1.75704804     0.81358729
H      0.71539627    -0.37107243    -0.60682160
H      0.09360570    -1.60055300     1.64166541
H     -3.19072385    -0.83720416     1.15235245
H     -3.84986940     1.13149765    -0.15060786
H     -1.58696787    -1.45847806    -0.83197368
      17
Molecule      18155 -1650.91528953   CN=C1OC2C(C)C12
C     -0.12480672     1.40428175     0.02315536
N     -0.06317661    -0.04646829     0.13006956
C     -1.11264659    -0.71227820     0.01006831
O     -2.43753809    -0.28515699    -0.20350322
C     -2.89801868    -1.64721321    -0.02387424
C     -2.36297703    -2.52917423    -1.09770928
C     -2.11462641    -2.08904579    -2.52168829
C     -1.47569638    -2.15589849     0.10318936
H      0.46663824     1.72462609    -0.84196094
H     -1.14057900     1.80339038    -0.07874207
H      0.34236357     1.84683516     0.90942520
H     -3.77677113    -1.79016565     0.59070894
H     -2.71550291    -3.55456326    -0.99269505
H     -1.86110649    -1.02807798    -2.56770611
H     -1.29497088    -2.65931822    -2.96922666
H     -3.01011878    -2.24774959    -3.13172459
H     -1.02576141    -2.88660133     0.75919073
      15
Molecule      18156 -1462.83626895   CN=C1OC2C(O)C12
C     -0.13252759     1.36396542    -0.05674920
N     -0.08325668    -0.07786301     0.13380495
C     -1.11937073    -0.75658894    -0.00128075
O     -2.44222619    -0.34283289    -0.30885576
C     -2.91792120    -1.68947107    -0.05322702
C     -2.34704999    -2.58359401    -1.08583244
O     -2.10861537    -2.18043642    -2.38616459
C     -1.48411303    -2.19109630     0.13399903
H      0.50771777     1.63320249    -0.90407222
H     -1.13946400     1.75825963    -0.23578359
H      0.28726649     1.85364939     0.82808694
H     -3.81556481    -1.78896922     0.54335001
H     -2.66773955    -3.62071290    -1.04426850
H     -2.18003425    -1.21683623    -2.40219814
H     -1.04526334    -2.90901787     0.81137786
      19
Molecule      18157 -1761.53956133   CC1C2C(CO)CN12
C     -0.08862763     1.53842781     0.33445773
C      0.05503797     0.07277065    -0.00829170
C      0.54677983    -0.55267611    -1.25800211
C      1.73601453     0.13440573    -1.92759601
C      1.54915718     1.39931890    -2.74647941
O      2.83122875     1.76990295    -3.23695803
C      2.40881976     0.13769467    -0.53158238
N      1.30693202    -0.70577613     0.06729923
H     -1.04540043     1.91643151    -0.04168584
H     -0.08576987     1.66752380     1.42260638
H      0.70054971     2.16864818    -0.07524203
H     -0.74018147    -0.52045561     0.44402951
H      0.01993464    -1.39536593    -1.69852852
H      2.25407575    -0.58510398    -2.56880587
H      0.84698508     1.19223431    -3.57170978
H      1.10987195     2.20672687    -2.14431241
H      2.73997697     2.58676083    -3.73594498
H      3.35081588    -0.41035922    -0.49172757
H      2.55238682     1.10842907    -0.04825142
      20
Molecule      18158 -1888.15967700   CC1C2CC(CO)C12
C      0.37806574     1.70487566    -0.65670234
C      0.42103294     0.21723813    -0.36826914
C      1.63588903    -0.66246458    -0.44767317
C      2.87902223     0.01924565     0.14582571
C      2.15416347     0.09758315     1.52973288
C      2.09785229     1.39543865     2.31543958
O      3.41152689     1.65252302     2.79903040
C      0.88606966    -0.48267095     0.88717614
H      1.32028843     2.20833600    -0.43136189
H      0.16747922     1.87581041    -1.71861265
H     -0.41144589     2.19965425    -0.07981212
H     -0.45441234    -0.29692788    -0.76449942
H      1.66588108    -1.53711229    -1.08695028
H      3.75796563    -0.62689785     0.17189795
H      3.17344586     0.97074298    -0.30831489
H      2.59441326    -0.65378002     2.19350909
H      1.73990371     2.22496257     1.69050952
H      1.38107774     1.28182135     3.14650192
H      3.40277253     2.49605879     3.26032242
H      0.23173424    -1.18818332     1.38822983
      19
Molecule      18159 -1762.79144272   CC1C2CC(CO)N12
C     -0.04675484     1.37055843     0.35938126
C      0.17640330    -0.11833492     0.20323598
C      0.55441350    -0.82135324    -1.03560968
C      1.57382459    -0.03557848    -1.86377241
C      2.51178020    -0.15210979    -0.63664233
C      3.20857794     1.02300239     0.02958956
O      3.79476485     0.60986249     1.25317692
N      1.46338995    -0.86492161     0.19698778
H      0.44592188     1.97142617    -0.40628423
H     -1.12150647     1.57281437     0.29340993
H      0.29355975     1.72161249     1.33931246
H     -0.51422139    -0.69370377     0.81891143
H      0.03784001    -1.71017542    -1.38534487
H      1.94351646    -0.56973725    -2.73987430
H      1.26275466     0.96626363    -2.17570035
H      3.27714734    -0.91089979    -0.82781936
H      4.02515805     1.37572494    -0.61222313
H      2.52838521     1.87110600     0.18311465
H      3.14505381     0.04805403     1.69309520
      18
Molecule      18160 -1700.06559620   CC1C2OC(CO)C12
C      0.44152284     1.71363828    -0.63196816
C      0.46473971     0.22006597    -0.38764764
C      1.70997635    -0.60228907    -0.34592409
O      2.78837343     0.10230180     0.28655166
C      2.08489797     0.03923755     1.56805681
C      2.12005370     1.35481712     2.32369306
O      3.46163891     1.74335339     2.56582749
C      0.83589652    -0.52204149     0.89329041
H      1.41416323     2.15933481    -0.41594999
H      0.21125030     1.91623627    -1.68340484
H     -0.31652241     2.21666409    -0.02263034
H     -0.34202814    -0.32038919    -0.88193922
H      1.97333781    -1.41819056    -1.00965932
H      2.57312780    -0.72995938     2.18140455
H      1.56397338     2.13490437     1.78895225
H      1.64619835     1.21997482     3.30286016
H      3.90145300     1.74922009     1.70744658
H      0.18564363    -1.26757089     1.33099472
      22
Molecule      18161 -2077.19439450   CCC1CC2C(C)C12
C      0.25821548     1.79176667    -0.15534775
C      0.04494843     0.27383545    -0.13915781
C      0.90913684    -0.45202960    -1.16877537
C      2.46836727    -0.54238869    -1.01384680
C      2.39114552    -2.05499947    -1.27065694
C      1.56445424    -2.75748606    -0.23057865
C      1.59101659    -2.48623590     1.26080916
C      0.85397468    -1.98158258    -1.31356241
H      1.29816566     2.04943808     0.07426464
H      0.02500629     2.21332502    -1.13979999
H     -0.37756179     2.29381659     0.58065228
H      0.23869352    -0.11204448     0.86669172
H     -1.00968428     0.05028771    -0.34981440
H      0.69859977    -0.01305384    -2.15178357
H      3.00318158     0.00330938    -1.79383531
H      2.88480937    -0.24166833    -0.04618619
H      3.05907297    -2.59589310    -1.93104423
H      1.49912873    -3.82388074    -0.44610227
H      1.82757321    -1.44778755     1.50031297
H      0.62715356    -2.72297196     1.72505204
H      2.35234313    -3.11037197     1.74272305
H      0.17716294    -2.49293273    -1.99034387
      20
Molecule      18162 -1892.68151024   CCC1CC2C(O)C12
C     -0.02793226     1.62120464    -0.00006707
C      0.02632678     0.10432637     0.20917128
C     -1.33079129    -0.56494077     0.00397399
C     -1.96267222    -0.66030722    -1.42730452
C     -2.18136843    -2.16543314    -1.22225918
C     -0.87384127    -2.85418530    -0.98402677
O      0.32823520    -2.45366517    -1.58574544
C     -1.46341545    -2.08949470     0.15350301
H      0.95348427     2.08050358     0.15467267
H     -0.35242639     1.87095451    -1.01658116
H     -0.73036747     2.09626635     0.69495742
H      0.75586056    -0.34685215    -0.46844922
H      0.37329613    -0.11186309     1.22883967
H     -2.06385794    -0.09024503     0.66715609
H     -2.88994581    -0.09334329    -1.52625882
H     -1.30057736    -0.39952932    -2.25910752
H     -3.07551986    -2.71151484    -1.50103618
H     -0.96334278    -3.93485448    -0.86026012
H      0.26841878    -2.65667034    -2.52552642
H     -1.71008286    -2.59080921     1.08339020
      20
Molecule      18163 -1888.29772909   CCC1OC2C(C)C12
C      0.46089334     1.32781678    -0.14368778
C     -0.57636607     0.60672581     0.72472719
C      0.08538842    -0.26548869     1.77777679
O     -0.83203796    -0.92661563     2.70193051
C     -0.09388151    -2.14762097     2.57713967
C     -0.22891250    -2.72786028     1.20686787
C     -1.50527390    -2.67927664     0.39425752
C      0.76663820    -1.59783084     1.45616543
H      1.09124716     0.61306685    -0.68368401
H     -0.02477899     1.96838436    -0.88520926
H      1.11907491     1.96039791     0.46233936
H     -1.20677767     1.34049926     1.24286116
H     -1.23924671     0.00851311     0.09525110
H      0.77356420     0.35424935     2.37251927
H      0.14182242    -2.68530584     3.48898316
H      0.31667818    -3.66716157     1.12113032
H     -2.15909284    -1.88081560     0.74949167
H     -1.30775814    -2.52350495    -0.67166026
H     -2.04978923    -3.62430999     0.49628324
H      1.82625530    -1.72011822     1.27406935
      18
Molecule      18164 -1703.14855022   CCC1OC2C(O)C12
C     -0.16777441     1.49256411     0.08449745
C      0.19584212     0.02359413    -0.15687371
C      0.74699972    -0.64583948     1.08939151
O     -0.18116995    -0.68134119     2.23221279
C      0.13853283    -2.06178455     2.46310476
C     -0.39865406    -2.86379640     1.33494908
O     -1.57905692    -2.51094577     0.68459236
C      0.94081861    -2.15803100     1.16572774
H      0.70677962     2.07223735     0.40066436
H     -0.56465591     1.95449088    -0.82404873
H     -0.92510971     1.58039338     0.86921706
H     -0.66810686    -0.53817364    -0.52159759
H      0.96790392    -0.05128802    -0.93426497
H      1.65307904    -0.12303773     1.42613436
H      0.32036496    -2.37147852     3.48640215
H     -0.29811964    -3.94117590     1.43610173
H     -1.84669710    -1.66602323     1.07156701
H      1.85838594    -2.68594247     0.94083418
      19
Molecule      18165 -1758.90464907   CN1C2CC(CO)C12
C     -0.53748745     1.21746287    -0.09219351
N     -0.09288483    -0.12450888     0.24389547
C      1.17762623    -0.67728139    -0.14795855
C      2.34789238     0.32150875    -0.02021960
C      2.03548391     0.44750593     1.50615883
C      1.89421229     1.79799707     2.18518508
O      3.19897971     2.35786320     2.28105431
C      0.81304772    -0.47825656     1.31091705
H      0.26110467     1.95763865    -0.23249965
H     -1.11031536     1.16709455    -1.02440811
H     -1.20735268     1.57895239     0.69436551
H      1.18933912    -1.58870669    -0.73677471
H      3.32063117    -0.13416316    -0.21214547
H      2.27419679     1.23410818    -0.61906770
H      2.79910578    -0.10673974     2.06257152
H      1.22373444     2.46314599     1.62402620
H      1.44786370     1.65234845     3.18349737
H      3.12314132     3.23197571     2.67460004
H      0.46790731    -1.20274594     2.04248459
      20
Molecule      18166 -1887.99338699   COC1CC2C(C)C12
C      0.17232513     1.40148767     0.04862905
O     -0.27893489     0.09310744    -0.21821223
C      0.51278107    -0.58053762    -1.16713155
C      1.90535143    -1.17092822    -0.74304472
C      1.42234677    -2.54288280    -1.22762168
C      0.20574149    -2.99988935    -0.47441122
C     -0.05666357    -2.80155717     1.00480963
C      0.02797615    -1.96813197    -1.56012338
H      1.18612699     1.41088327     0.47683083
H      0.17983885     2.02124304    -0.86236286
H     -0.51753783     1.84494893     0.77074451
H      0.63520292     0.05319516    -2.05882754
H      2.73168165    -0.76230024    -1.32855207
H      2.15743430    -1.09754764     0.31916603
H      2.01687576    -3.22437625    -1.82387642
H     -0.12512744    -3.97505061    -0.83060638
H      0.20339692    -1.79760059     1.34012603
H     -1.12009674    -2.94674791     1.22341567
H      0.50875526    -3.52879494     1.59905419
H     -0.60238283    -2.16162455    -2.42029363
      18
Molecule      18167 -1704.29124496   COC1CC2C(O)C12
C      0.08713316     1.22005396    -0.24035768
O     -0.00962591    -0.06945705     0.33089804
C     -1.27370302    -0.68266996     0.13198901
C     -1.60749568    -1.27262066    -1.28256946
C     -1.74886463    -2.65233923    -0.63410615
C     -0.45714966    -3.01740541     0.03640784
O      0.79570558    -2.66429826    -0.46792947
C     -1.36488973    -2.06650968     0.75539717
H      1.08155060     1.60671389    -0.00682121
H     -0.03944826     1.19647993    -1.33205721
H     -0.66835159     1.89856822     0.18327617
H     -2.06676056    -0.00710277     0.47962354
H     -2.53389275    -0.87244993    -1.69789670
H     -0.80862291    -1.19756217    -2.02573722
H     -2.51450651    -3.38163432    -0.86826990
H     -0.45054205    -4.01861178     0.46223431
H      0.96356469    -1.75203586    -0.19503455
H     -1.76444251    -2.27043822     1.74178076
      19
Molecule      18168 -1756.93803439   COC1CC2C1N2C
C      0.04845321     1.32136377    -0.22976386
O     -0.02959962     0.00558656     0.27028571
C     -1.31091485    -0.55952410     0.15795582
C     -1.64533335    -1.13663666    -1.25994563
C     -1.61822091    -2.55480867    -0.65563034
C     -1.28655209    -1.99718374     0.70874757
N     -2.51325493    -2.71740136     0.46781207
C     -3.83259992    -2.10859314     0.54356372
H      1.06965944     1.67198637    -0.06239263
H     -0.16937862     1.36934794    -1.30730984
H     -0.65020857     1.99411269     0.29211309
H     -2.06160692     0.11765770     0.59476380
H     -2.56888004    -0.81836977    -1.75317314
H     -0.80052107    -0.97034328    -1.93220231
H     -1.24783960    -3.44619207    -1.15096471
H     -0.59767444    -2.34335241     1.47193792
H     -3.91947626    -1.10681772     0.09923047
H     -4.54774730    -2.76415086     0.03697144
H     -4.12565963    -2.03860420     1.59566635
      19
Molecule      18169 -1761.05700655   COC1CN2C(C)C12
C     -0.09994972     1.38897359     0.05257889
O      0.32150743     0.06426790    -0.19252786
C      0.80735197    -0.57920926     0.95970971
C     -0.17265118    -1.18291953     2.00637982
N      0.47875619    -2.53676422     1.89453635
C      0.29451464    -2.99806229     0.50341514
C     -0.96434553    -2.82311875    -0.31751634
C      1.34397556    -1.98374098     0.75044361
H      0.72148253     2.00741824     0.44699866
H     -0.43151653     1.80703146    -0.90058420
H     -0.93547205     1.43075496     0.76734995
H      1.55384138     0.05893547     1.45477999
H     -0.04198383    -0.79338117     3.01763941
H     -1.23527854    -1.16739564     1.74881836
H      0.71083410    -4.00163634     0.42183186
H     -1.26187167    -1.78084999    -0.42283265
H     -0.79123411    -3.21547030    -1.32492975
H     -1.79033408    -3.39370533     0.12238448
H      2.40064468    -2.22048291     0.67215764
      18
Molecule      18170 -1703.95238985   OCC1CC2C(O)C12
O     -0.14776724     1.52362604    -0.06533709
C      0.04518120     0.12311270     0.11622581
C     -1.31304613    -0.53719555    -0.03484706
C     -1.97232089    -0.65391742    -1.44630385
C     -2.17614084    -2.15823379    -1.21671673
C     -0.86357930    -2.83878646    -0.98730111
O      0.32983135    -2.44488688    -1.61106375
C     -1.43592499    -2.05712593     0.14780471
H      0.71725175     1.94225797    -0.08639419
H      0.74621659    -0.28772510    -0.61923323
H      0.44516436    -0.09543111     1.12113232
H     -2.00820166    -0.03023804     0.64168292
H     -2.90529417    -0.09443599    -1.52535593
H     -1.33252704    -0.39153113    -2.29390897
H     -3.07196553    -2.71492981    -1.46743287
H     -0.94730505    -3.91732387    -0.84380152
H      0.25065334    -2.64362949    -2.55034340
H     -1.66719517    -2.54152208     1.09019453
      16
Molecule      18171 -1514.18599631   OCC1OC2C(O)C12
O      0.04341364     1.40237126    -0.20109325
C      0.10963009     0.03719761     0.17588179
C     -1.25333139    -0.61779914     0.05564849
O     -1.75716178    -0.64068113    -1.32666032
C     -2.14466768    -2.01597360    -1.17018842
C     -0.92309131    -2.84910560    -1.04515207
O      0.25464064    -2.54015239    -1.72089605
C     -1.44599878    -2.12441834     0.18794055
H     -0.29426763     1.42735315    -1.10349312
H      0.85448304    -0.51950676    -0.40637838
H      0.42314488     0.01505038     1.22585079
H     -1.97758107    -0.05948101     0.66146827
H     -3.12299872    -2.30406225    -1.53848026
H     -1.09713150    -3.92123479    -1.00273764
H      0.08329016    -1.71378609    -2.19139815
H     -1.74069922    -2.64144512     1.09140781
      16
Molecule      18172 -1689.70980743   C#CC1=CCC2CC12
C      0.08267713    -1.18224086    -0.00711785
C      0.00524553     0.02040059     0.00920954
C     -0.03359644     1.43571915     0.01189589
C     -1.13227739     2.20935684     0.08505252
C     -0.80343977     3.68216979     0.02285726
C      0.72479523     3.71302132     0.01229125
C      1.45551807     3.12405513     1.19064012
C      1.21173880     2.27445932    -0.03891724
H      0.13597564    -2.24247550    -0.01662423
H     -2.14209688     1.83237166     0.19299349
H     -1.22235938     4.14047240    -0.88389470
H     -1.23113509     4.23622042     0.86904158
H      1.22498045     4.48429037    -0.56088696
H      2.46844954     3.47181155     1.36449188
H      0.89821936     2.88237172     2.09035013
H      2.05059059     1.95016326    -0.64313880
      15
Molecule      18173 -1563.85337078   C#CC1=CCC2NC12
C      0.08872063    -1.18907053    -0.01859519
C      0.00322715     0.01301537     0.00195662
C     -0.04075231     1.42624891     0.00594870
C     -1.13141455     2.20991406     0.08754668
C     -0.79507722     3.68280858     0.03271844
C      0.72888280     3.69105283    -0.02409740
N      1.36537832     3.10217495     1.17260293
C      1.19597163     2.27947566    -0.05448916
H      0.14845099    -2.24896605    -0.02641096
H     -2.14333525     1.84144621     0.20505937
H     -1.23555650     4.16188910    -0.85207086
H     -1.17320220     4.22239195     0.90953193
H      1.24768651     4.47753635    -0.56098970
H      2.33063591     3.42538374     1.21516244
H      2.07282181     1.94369831    -0.59610553
      14
Molecule      18174 -1501.37790053   C#CC1=CCC2OC12
C      0.09098927    -1.19081450    -0.02078712
C      0.00122851     0.01075493     0.00035618
C     -0.04767180     1.42315427     0.00546542
C     -1.13704109     2.20995214     0.08642990
C     -0.79513611     3.68101512     0.02737443
C      0.72782976     3.68261700    -0.02466939
O      1.35078418     3.10209309     1.12329066
C      1.18683651     2.28439515    -0.05098315
H      0.15675353    -2.25054379    -0.02874161
H     -2.14990815     1.84570519     0.20847979
H     -1.22508261     4.16056547    -0.86193551
H     -1.17300587     4.23077523     0.89816945
H      1.27119983     4.49931124    -0.49139869
H      2.10312025     1.93521038    -0.51560237
      14
Molecule      18175 -1446.60510902   C#CC1=NCC2CN12
C      0.07808598    -1.14343098     0.02788402
C     -0.00599646     0.05580943     0.01875365
C     -0.06653709     1.47844386     0.01332056
N     -1.15318652     2.14873245     0.09651398
C     -0.79250410     3.57383628     0.05489517
C      0.73476439     3.60227091     0.03310682
C      1.46276512     2.94210170     1.14158604
N      1.17735133     2.19359372    -0.11314552
H      0.13995478    -2.20395804     0.03352588
H     -1.21341544     4.02695551    -0.85077688
H     -1.23940953     4.09385023     0.90984067
H      1.24872201     4.32652303    -0.58975323
H      2.51375156     3.15666839     1.30561835
H      0.90336996     2.65340233     2.02786082
      15
Molecule      18176 -1606.39725776   N#CC1=CCC2CC12
N      0.06148269    -1.13598213    -0.00486891
C      0.00887774     0.02128744     0.00706619
C     -0.01984917     1.44285994     0.00778307
C     -1.12761470     2.19996559     0.08008543
C     -0.80546165     3.67349513     0.02353209
C      0.72305109     3.71459022     0.01376400
C      1.45852397     3.13025922     1.19069654
C      1.22321079     2.27882238    -0.03959540
H     -2.13380733     1.81272116     0.18423812
H     -1.23122001     4.12804728    -0.88115787
H     -1.23958108     4.21761372     0.87218472
H      1.21660934     4.48797450    -0.56166857
H      2.46950907     3.48313111     1.36279953
H      0.90478883     2.88241628     2.09069106
H      2.06231648     1.96052457    -0.64596468
      14
Molecule      18177 -1480.37641362   N#CC1=CCC2NC12
N      0.07291688    -1.14344263    -0.02952587
C      0.00953019     0.01324996    -0.00782335
C     -0.02526011     1.43247109    -0.00124818
C     -1.12469581     2.19972349     0.08542497
C     -0.79676765     3.67357503     0.03443066
C      0.72753472     3.69335362    -0.02316982
N      1.36605510     3.10424306     1.16991684
C      1.20909765     2.28497116    -0.05796018
H     -2.13293595     1.82071309     0.20008013
H     -1.24640344     4.14739833    -0.84779060
H     -1.18051807     4.20357971     0.91405389
H      1.23946921     4.48397049    -0.55995373
H      2.32833714     3.43351830     1.22344400
H      2.08625377     1.95644108    -0.60262721
      13
Molecule      18178 -1417.18244504   N#CC1=CCC2OC12
N      0.07527763    -1.14552953    -0.03040559
C      0.00980338     0.01084882    -0.00860009
C     -0.02991852     1.42932716     0.00009099
C     -1.12920760     2.19832736     0.08425076
C     -0.79750909     3.67060964     0.02886716
C      0.72575739     3.68566073    -0.02332481
O      1.35203924     3.10540076     1.12226395
C      1.20150917     2.29182502    -0.05288502
H     -2.13793959     1.82186675     0.20293653
H     -1.23654385     4.14411575    -0.85851560
H     -1.18263508     4.21066163     0.90204913
H      1.26176894     4.50803623    -0.48750763
H      2.11904223     1.95008007    -0.51945225
      14
Molecule      18179 -1477.43339421   N#CC1=CCN2CC12
N      0.07895693    -1.12837288     0.02354276
C      0.01213161     0.02798605     0.02218401
C     -0.02883238     1.44715778     0.01218815
C     -1.12561717     2.21747086     0.05385326
C     -0.74085434     3.67488930    -0.01476435
N      0.73767097     3.71009732    -0.04044557
C      1.38592146     3.18004012     1.16371243
C      1.20048037     2.30534915    -0.02794572
H     -2.14390218     1.85917468     0.13926315
H     -1.13271137     4.14711224    -0.92558528
H     -1.12712107     4.25487624     0.83278897
H      2.35861567     3.61482622     1.37418529
H      0.77536347     2.96057305     2.03723602
H      2.03117511     2.02550168    -0.66821877
      13
Molecule      18180 -1360.18952502   N#CC1=NCC2CN12
N      0.08172555    -1.10170781     0.05119877
C      0.01056092     0.05160239     0.03298898
C     -0.04713270     1.48717083     0.02172739
N     -1.14382363     2.13383864     0.09645257
C     -0.79482287     3.56479801     0.05329885
C      0.73327098     3.60515028     0.03368472
C      1.46807135     2.96129753     1.14673307
N      1.18852246     2.19529938    -0.10257659
H     -1.22197147     4.00705728    -0.85377372
H     -1.25013082     4.07724626     0.90742808
H      1.24130275     4.32545046    -0.59783401
H      2.51805873     3.18330301     1.30326872
H      0.91455880     2.67294317     2.03650832
      16
Molecule      18181 -1681.98704839   C#CC1C=CC2CC12
C     -0.06356741    -1.25969054    -0.14054565
C     -0.02877216    -0.06041444    -0.06363265
C      0.00626845     1.39714844     0.03989900
C     -0.60485949     1.92875112     1.33642762
C      0.20930158     2.78046465     1.95974056
C      1.51786355     2.92005880     1.25777885
C      2.34168842     1.64673386     1.19010069
C      1.42403885     2.00024569     0.05308531
H     -0.09210756    -2.31853908    -0.21233066
H     -0.55002417     1.80739076    -0.81661713
H     -1.57822686     1.60009572     1.67903518
H     -0.01712588     3.29243840     2.88825176
H      2.02061235     3.87987491     1.21702901
H      3.40583841     1.74635360     1.00338942
H      2.06771995     0.82981599     1.84901710
H      1.86480832     2.26976942    -0.89844756
      15
Molecule      18182 -1553.87534271   C#CC1C=CC2CN12
C     -0.10765645    -1.26271855    -0.16594270
C     -0.04962930    -0.06560996    -0.07825486
C      0.00431524     1.38934419     0.04203995
C     -0.62847155     1.91755985     1.32687736
C      0.22901904     2.69811766     1.97947888
C      1.53324362     2.75144591     1.26196154
C      2.24644130     1.44748065     1.13809723
N      1.40083933     1.92422429     0.03718233
H     -0.15667482    -2.32003154    -0.25254106
H     -0.50425253     1.82028242    -0.83281936
H     -1.62892119     1.64229773     1.63564816
H      0.03910310     3.22025481     2.90913278
H      2.07066904     3.69163627     1.17143177
H      3.30591293     1.42379452     0.89813952
H      1.88990474     0.62407680     1.75107690
      15
Molecule      18183 -1555.07325829   C#CC1C=CC2NC12
C     -0.03228365    -1.25617821    -0.13592957
C     -0.00334055    -0.05856553    -0.04198459
C      0.00868159     1.39764702     0.05467376
C     -0.60321952     1.94175981     1.34720432
C      0.19987191     2.81014308     1.96071070
C      1.49932563     2.93557748     1.23627643
N      2.24493598     1.64350194     1.21202867
C      1.41103630     2.02860738     0.06184850
H     -0.04501610    -2.31525226    -0.20826216
H     -0.54988895     1.79955040    -0.80461670
H     -1.57225214     1.60560395     1.69494095
H     -0.02226452     3.33161580     2.88381451
H      2.05640389     3.86600049     1.22029343
H      3.21787897     1.82749262     0.97203783
H      1.88764161     2.25077423    -0.88604253
      14
Molecule      18184 -1492.59465050   C#CC1C=CC2OC12
C     -0.01503778    -1.24789293    -0.11958231
C      0.00084076    -0.04930604    -0.04020756
C      0.00535760     1.40653701     0.05133963
C     -0.61179750     1.94819691     1.34192617
C      0.19237330     2.81137337     1.96253390
C      1.49199895     2.92755223     1.23422120
O      2.21531049     1.67438174     1.17891280
C      1.40931996     2.03686858     0.06651138
H     -0.01659642    -2.30771073    -0.18429879
H     -0.54347824     1.81165429    -0.81238735
H     -1.58081312     1.60868605     1.68658707
H     -0.02727530     3.33542570     2.88420478
H      2.11118950     3.81802987     1.27517948
H      1.93425734     2.20256101    -0.86977633
      14
Molecule      18185 -1441.73563554   C#CC1N=CN2CC12
C     -0.05042209    -1.25220621    -0.09721294
C     -0.03236523    -0.05391880    -0.01519032
C      0.01970854     1.40186850     0.06940792
N     -0.56068788     1.90654339     1.34598399
C      0.30714289     2.67620326     1.86494721
N      1.53781214     2.92089452     1.18263861
C      2.36189723     1.67672999     1.13922084
C      1.43943762     1.99848658     0.02941991
H     -0.07777681    -2.31159538    -0.16644921
H     -0.57340830     1.82208807    -0.75350280
H      0.14696371     3.18755942     2.80995071
H      3.42683149     1.84856786     1.02327762
H      2.08560208     0.87371257     1.81669334
H      1.82694836     2.36140107    -0.91556669
      15
Molecule      18186 -1600.50055128   N#CC1C=CC2CC12
N     -0.07657476    -1.19076242    -0.18236463
C     -0.04313235    -0.03868191    -0.09433757
C     -0.00669752     1.42302956     0.02314366
C     -0.61625204     1.93021832     1.32927853
C      0.21058314     2.76016233     1.96514954
C      1.52024185     2.89760906     1.26675251
C      2.32923822     1.61748707     1.17728074
C      1.41852979     2.00180862     0.04393946
H     -0.56392393     1.82496225    -0.83475724
H     -1.59406664     1.60764413     1.66315759
H     -0.01183479     3.26023456     2.90067595
H      2.03198171     3.85273991     1.24114107
H      3.39383808     1.70767631     0.99053145
H      2.04769033     0.79276774     1.82315651
H      1.86038339     2.28224588    -0.90341360
      14
Molecule      18187 -1471.13633669   N#CC1C=CC2CN12
N     -0.10778497    -1.19634840    -0.20334141
C     -0.05230751    -0.04612451    -0.10901961
C     -0.00014164     1.41531874     0.02779389
C     -0.63578893     1.91578360     1.32126273
C      0.23004783     2.67675369     1.98598940
C      1.53542835     2.73266807     1.27196051
C      2.23841403     1.42630355     1.12691514
N      1.39724462     1.92802780     0.03014239
H     -0.51145997     1.83827056    -0.84809561
H     -1.63938389     1.64393331     1.62115053
H      0.04186224     3.18641230     2.92254008
H      2.07908313     3.66987084     1.19549606
H      3.29647951     1.39885097     0.88411180
H      1.87731532     0.59538877     1.72725787
      14
Molecule      18188 -1473.40980350   N#CC1C=CC2NC12
N     -0.03634319    -1.18770280    -0.17911467
C     -0.01213982    -0.03738269    -0.07306913
C     -0.00614216     1.42352385     0.03449698
C     -0.61614536     1.94212147     1.33747962
C      0.20078001     2.78516889     1.96734894
C      1.50259237     2.90864469     1.24742695
N      2.22534524     1.60754637     1.18829787
C      1.40340293     2.03488300     0.04788297
H     -0.56926619     1.81155703    -0.82597625
H     -1.59050594     1.61254152     1.67488004
H     -0.01715658     3.29231066     2.89896677
H      2.07279280     3.83077186     1.25293771
H      3.20398256     1.77332913     0.95994873
H      1.87820973     2.27434429    -0.89615940
      13
Molecule      18189 -1410.03385717   N#CC1C=CC2OC12
N     -0.03229609    -1.18477900    -0.15879332
C     -0.01215592    -0.03325986    -0.06825162
C     -0.00750007     1.42705535     0.03418134
C     -0.62296120     1.94596306     1.33404804
C      0.19393066     2.78697375     1.96752840
C      1.49565854     2.90100276     1.24288091
O      2.20080333     1.64017012     1.15952286
C      1.40501709     2.03721255     0.05492711
H     -0.55933056     1.81950009    -0.83136461
H     -1.59687524     1.61274902     1.66936937
H     -0.02132956     3.29956717     2.89619733
H      2.12586560     3.78218055     1.30161415
H      1.92813337     2.21379652    -0.87980931
      13
Molecule      18190 -1358.50215206   N#CC1N=CN2CC12
N     -0.05978040    -1.18738237    -0.13468883
C     -0.04670832    -0.03595962    -0.04427106
C      0.01115515     1.42684659     0.05175623
N     -0.56882049     1.90263091     1.33315159
C      0.30697167     2.65364536     1.86936442
N      1.53844545     2.89876665     1.19433287
C      2.35429539     1.65090893     1.12997223
C      1.43846406     2.00110220     0.02206972
H     -0.58014339     1.83902605    -0.77480893
H      0.14732668     3.14597280     2.82396527
H      3.41995581     1.81726103     1.01633049
H      2.07338794     0.83807857     1.79386407
H      1.82867808     2.37846656    -0.91560884
      18
Molecule      18191 -1817.17580587   C#CC1CCC2CC12
C     -0.43714869    -1.11069112    -0.81044151
C     -0.21345593    -0.01679858    -0.36383796
C      0.05978631     1.30491635     0.18796578
C     -0.30610617     1.43810075     1.69692731
C      0.58425065     2.58286639     2.22621811
C      1.84060350     2.53097205     1.36769181
C      2.47780423     1.18108129     1.13837773
C      1.52628878     1.74497775     0.11508256
H     -0.63300336    -2.07454160    -1.21013694
H     -0.52835045     2.04122721    -0.37728828
H     -1.37289758     1.62447292     1.83893455
H     -0.07839496     0.49903658     2.20806908
H      0.08949186     3.55109892     2.08228516
H      0.78569983     2.48096064     3.29810753
H      2.47379915     3.41052254     1.32626133
H      3.52914009     1.16927995     0.87318360
H      2.16969822     0.33252690     1.74071170
H      1.91493809     2.03312635    -0.85475866
      17
Molecule      18192 -1689.40609285   C#CC1CCC2CN12
C     -0.46702780    -1.13418668    -0.78050629
C     -0.22505588    -0.03466454    -0.35986292
C      0.05664719     1.28948525     0.17932198
C     -0.34717171     1.45235193     1.67601147
C      0.63245037     2.52106485     2.19710015
C      1.85225070     2.36671279     1.30169816
C      2.35910897     0.99626691     1.03652101
N      1.49132193     1.66285108     0.05277052
H     -0.67767897    -2.10104224    -1.16577230
H     -0.48843366     2.03304440    -0.41585126
H     -1.39477314     1.74210945     1.77941752
H     -0.22215018     0.50515032     2.20538946
H      0.21693993     3.52715279     2.07110466
H      0.86261637     2.39529820     3.25953558
H      2.51944147     3.21710434     1.19206847
H      3.38178759     0.85327941     0.70106061
H      1.95917003     0.16640340     1.61301483
      17
Molecule      18193 -1693.54702783   C#CC1CCC2NC12
C     -0.00111075    -1.22744282    -0.05528255
C      0.00660896    -0.02606407    -0.01044886
C      0.01290898     1.42967466     0.03759211
C     -0.63094801     2.02822490     1.32562165
C      0.00534094     3.42831423     1.48415164
C      1.38510882     3.27754814     0.86812867
N      2.08102203     2.05009426     1.31635509
C      1.40132498     2.07135425     0.00767758
H     -0.00358762    -2.28851564    -0.08931584
H     -0.52899229     1.80910763    -0.84050758
H     -1.72039793     2.05705130     1.25798835
H     -0.36134269     1.39807682     2.17376495
H     -0.55579611     4.18522502     0.92264419
H      0.03683894     3.74779863     2.53041360
H      1.97400618     4.15645196     0.62536305
H      3.08162887     2.15554547     1.17127239
H      1.99283526     2.00670516    -0.89937032
      16
Molecule      18194 -1631.66957411   C#CC1CCC2OC12
C      0.01216956    -1.22228183    -0.04330520
C      0.01016565    -0.02089656    -0.00741705
C      0.00870259     1.43434467     0.03755918
C     -0.64427369     2.03445881     1.32013731
C     -0.00056905     3.42937053     1.49149764
C      1.37637292     3.26987610     0.87729980
O      2.05151307     2.07108516     1.29148033
C      1.39590844     2.07870926     0.02252455
H      0.01917868    -2.28365180    -0.07225361
H     -0.52058837     1.81312779    -0.84914245
H     -1.73232938     2.07042759     1.24202997
H     -0.38867644     1.39941435     2.16921210
H     -0.54965888     4.19921106     0.93497098
H      0.03523609     3.74422315     2.53879164
H      2.01851359     4.12925960     0.70203914
H      2.03956812     1.96400626    -0.84541166
      16
Molecule      18195 -1624.00517346   C#CC1COC2CC12
C     -0.36782833    -1.20405112    -0.52512937
C     -0.16312824    -0.05166991    -0.25049509
C      0.07842280     1.33956411     0.10272489
C     -0.32502090     1.66828926     1.57475615
O      0.50710027     2.74125686     1.99205151
C      1.70864389     2.66729745     1.26735156
C      2.44025750     1.35211452     1.18994301
C      1.53739985     1.79997944     0.05496168
H     -0.54491817    -2.22056111    -0.77575280
H     -0.49373016     1.98513824    -0.57525923
H     -1.36638335     1.98439797     1.66976201
H     -0.17450800     0.78298312     2.20532596
H      2.24193757     3.61011276     1.27323996
H      3.50886337     1.39229007     1.00899470
H      2.12788578     0.52724931     1.82094052
H      1.96309618     2.04705839    -0.90954118
      16
Molecule      18196 -1626.18200381   C#CC1OCC2CC12
C      0.02560305    -1.23540105     0.02355765
C      0.01985721    -0.03481174     0.05816143
C      0.03024403     1.42462996     0.05171123
O     -0.56832494     1.91005311     1.25968487
C     -0.06848900     3.22263838     1.50820198
C      1.34665665     3.23396547     0.96002057
C      2.19231968     2.03217019     1.29671678
C      1.41708868     2.06595927     0.00770101
H      0.02846328    -2.29709114     0.00237761
H     -0.54534681     1.77785246    -0.82124398
H     -0.67935801     3.98398642     0.99657627
H     -0.13995647     3.39024400     2.58785291
H      1.81329279     4.18488338     0.73196136
H      3.26833941     2.14400425     1.22933851
H      1.85011524     1.36333719     2.08001955
H      1.92702150     2.11616217    -0.94609485
      15
Molecule      18197 -1499.48031190   C#CC1OCC2NC12
C      0.07700126    -1.23612301     0.05500256
C      0.04872583    -0.03589045     0.07889710
C      0.02112497     1.42185291     0.04149089
O     -0.61114819     1.92783733     1.22181305
C     -0.06393935     3.20162448     1.55297997
C      1.32571740     3.22431503     0.95195183
N      2.09582236     2.01026702     1.28912388
C      1.38994300     2.09469017     0.00101927
H      0.10515078    -2.29766268     0.05321491
H     -0.53671948     1.74363473    -0.85520172
H     -0.66583944     4.02029872     1.12691360
H     -0.07416542     3.28524035     2.64412872
H      1.83137588     4.16748982     0.77538402
H      3.08619094     2.18446322     1.13575447
H      1.93796030     2.12765024    -0.93367297
      14
Molecule      18198 -1436.85486689   C#CC1OCC2OC12
C      0.08887290    -1.22425294     0.07349595
C      0.04911773    -0.02438954     0.07963101
C      0.01390481     1.43227118     0.03349250
O     -0.62734204     1.94385614     1.20661633
C     -0.06773352     3.20727702     1.55183704
C      1.32021206     3.21862760     0.95133174
O      2.06452669     2.03292855     1.25422327
C      1.38343324     2.10525257     0.00564270
H      0.12582970    -2.28564069     0.08394476
H     -0.53177433     1.75096452    -0.87208186
H     -0.65576467     4.04092797     1.13486989
H     -0.07406645     3.28431805     2.64362879
H      1.88688103     4.13926103     0.84575984
H      1.98933344     2.08351462    -0.89512444
      17
Molecule      18199 -1735.89889691   N#CC1CCC2CC12
N     -0.52439417    -0.90809164    -0.97022251
C     -0.28136230     0.11066273    -0.48077164
C      0.02849396     1.39640045     0.14492577
C     -0.33948570     1.43941918     1.65819647
C      0.59638414     2.51132005     2.25755987
C      1.85012295     2.46843841     1.39518058
C      2.43739127     1.11598659     1.07536248
C      1.50907101     1.78093391     0.09147253
H     -0.54378964     2.16560674    -0.38847822
H     -1.39804305     1.65947304     1.80990523
H     -0.15067241     0.46150328     2.10763937
H      0.13903651     3.50468645     2.18024855
H      0.79288050     2.32804019     3.31898019
H      2.51308124     3.32622633     1.40728665
H      3.48640791     1.08341648     0.80399228
H      2.10055815     0.23995797     1.62008116
H      1.90473593     2.11856597    -0.85885080
      16
Molecule      18200 -1606.99464677   N#CC1CCC2CN12
N     -0.54269344    -0.92580796    -0.95430603
C     -0.27920955     0.09713753    -0.48622372
C      0.03756280     1.38441543     0.13607929
C     -0.37728888     1.45377843     1.63612410
C      0.64133499     2.44653401     2.23034153
C      1.85982738     2.30882677     1.33103119
C      2.31936951     0.94317933     0.97551356
N      1.47954122     1.70512304     0.03330598
H     -0.48938112     2.16409974    -0.42594387
H     -1.41313064     1.77736408     1.75178938
H     -0.29291516     0.46950322     2.10133262
H      0.26403511     3.47330760     2.17378579
H      0.85989547     2.23649725     3.28127212
H      2.55541355     3.14090326     1.27712807
H      3.33579949     0.78703246     0.62920268
H      1.88887958     0.09082646     1.49438704
      16
Molecule      18201 -1612.17159989   N#CC1CCC2NC12
N     -0.02873878    -1.15422922    -0.13049139
C     -0.01928753    -0.00022126    -0.06625003
C     -0.00844525     1.45959244     0.00061727
C     -0.64985382     2.02781110     1.30318393
C      0.01152530     3.41143813     1.50019383
C      1.38929123     3.25577894     0.88204887
N      2.06236258     2.00434101     1.29014322
C      1.38984775     2.07735521    -0.01764850
H     -0.55141833     1.83498750    -0.87613648
H     -1.73772110     2.07720394     1.22966233
H     -0.39551619     1.37103614     2.13531964
H     -0.53634844     4.19328221     0.96103508
H      0.04647230     3.69725739     2.55553804
H      1.99199722     4.13127316     0.66346775
H      3.06607346     2.09152605     1.15667575
H      1.97626186     2.03116691    -0.92854688
      15
Molecule      18202 -1549.48465896   N#CC1CCC2OC12
N     -0.03887737    -1.15276471    -0.12403731
C     -0.02546448     0.00130186    -0.06550245
C     -0.01343893     1.46047026     0.00200720
C     -0.66113323     2.03030773     1.30019875
C      0.00773961     3.40861168     1.50718644
C      1.38096756     3.24443947     0.88764150
O      2.03646925     2.02285382     1.26462377
C      1.38568394     2.07811936    -0.00207762
H     -0.54291524     1.83904582    -0.88225189
H     -1.74757242     2.08688850     1.21868247
H     -0.41925971     1.36930421     2.13302722
H     -0.52988598     4.20250263     0.97467003
H      0.04998209     3.69014878     2.56318365
H      2.03701073     4.09688414     0.73422528
H      2.02288890     1.97699068    -0.87587952
      16
Molecule      18203 -1607.54434507   N#CC1CCN2CC12
N     -0.47345613    -0.95370874    -0.89451960
C     -0.25649176     0.08765698    -0.44200855
C      0.02451810     1.40002915     0.13433925
C     -0.34023134     1.50946549     1.64122425
C      0.65760932     2.56837795     2.16307831
N      1.85989243     2.53301893     1.30937733
C      2.40606539     1.18368601     1.10092907
C      1.50606118     1.79186420     0.09009639
H     -0.54272718     2.14375856    -0.43764262
H     -1.38228716     1.79885858     1.78806470
H     -0.20063983     0.54418870     2.13228227
H      0.23221148     3.57399130     2.07907933
H      0.93052298     2.40918857     3.21023112
H      3.47492103     1.15486617     0.91502258
H      2.03242691     0.35820703     1.70176628
H      1.89688625     2.16143218    -0.85241228
      15
Molecule      18204 -1541.75813486   N#CC1COC2CC12
N     -0.45524550    -1.06268512    -0.63408850
C     -0.23180414     0.02851917    -0.32525319
C      0.04515797     1.40382717     0.07889670
C     -0.34402761     1.67347807     1.56861579
O      0.52692125     2.69619446     2.02173727
C      1.72319544     2.61445550     1.29015261
C      2.40848838     1.28205303     1.14774176
C      1.51734187     1.81015557     0.03727273
H     -0.51957560     2.07376357    -0.57864131
H     -1.37327067     2.02020925     1.68147297
H     -0.22157320     0.75603289     2.15737621
H      2.28533089     3.53901496     1.33166633
H      3.47594074     1.29347010     0.95815020
H      2.07385538     0.43989114     1.74351654
H      1.94385465     2.08681335    -0.91832455
      16
Molecule      18205 -1604.03656713   N#CC1NCC2CC12
N     -0.10242627    -1.18756760    -0.29972215
C     -0.06733726    -0.04591779    -0.12409767
C     -0.00436711     1.41414881     0.08408101
N     -0.56898912     1.77363965     1.40178969
C      0.56632197     2.05055901     2.31075500
C      1.78648592     2.37815966     1.44031935
C      2.49687190     1.20946673     0.81050249
C      1.44156244     1.95189405     0.03334542
H     -0.60532842     1.87119449    -0.70823453
H     -1.10538664     2.62443074     1.28100882
H      0.30611570     2.87322429     2.98158007
H      0.75622074     1.16981925     2.93541866
H      2.33388516     3.29484795     1.62664651
H      3.52737130     1.33978768     0.49843210
H      2.26275098     0.21035050     1.16719469
H      1.72807787     2.53238456    -0.83478019
      15
Molecule      18206 -1481.46639757   N#CC1NCC2NC12
N     -0.00472247    -1.12119887    -0.29838993
C      0.01022456     0.02791812    -0.18167709
C      0.01590117     1.49750615    -0.09470849
N     -0.61442648     1.95946777     1.14463066
C     -0.03782430     3.25233902     1.53221549
C      1.36863129     3.19584139     0.96956338
N      2.06627909     1.93088184     1.27051751
C      1.41362801     2.10920005    -0.03470293
H     -0.46443030     1.87501656    -1.01513282
H     -1.62403247     1.95681330     1.09849416
H     -0.55281685     4.12350066     1.09322671
H     -0.05884231     3.35729912     2.62285517
H      1.93563587     4.11244155     0.85201618
H      3.06874850     2.06096813     1.15801992
H      2.00004748     2.15494067    -0.94458911
      14
Molecule      18207 -1418.60124395   N#CC1NCC2OC12
N     -0.02777627    -1.12608495    -0.25528606
C     -0.00803834     0.02413123    -0.15304607
C      0.00291673     1.49285587    -0.07344726
N     -0.62300095     1.96456681     1.16482516
C     -0.03801736     3.25678743     1.54100443
C      1.36163462     3.18713356     0.96817914
O      2.04211301     1.95817587     1.24578933
C      1.40324746     2.10287131    -0.01543736
H     -0.46907622     1.87127461    -0.99828480
H     -1.63255412     1.96828573     1.11927109
H     -0.54484390     4.13177260     1.09956928
H     -0.04823413     3.37277526     2.63048477
H      1.98173266     4.07617550     0.90622608
H      2.03600108     2.07962653    -0.89698068
      15
Molecule      18208 -1543.18132634   N#CC1OCC2CC12
N      0.06094260    -1.16783196    -0.12438218
C      0.03763294    -0.01512940    -0.05906889
C      0.03239134     1.45526684    -0.02721709
O     -0.59003175     1.87768240     1.18214902
C     -0.07789328     3.17068105     1.52132017
C      1.34033076     3.20423534     0.98581129
C      2.18224108     1.98707659     1.26509343
C      1.42032887     2.08830374    -0.02927046
H     -0.53226593     1.80755464    -0.90549035
H     -0.68210511     3.96442017     1.05648808
H     -0.15693603     3.26309391     2.60868785
H      1.80923290     4.16400443     0.80629779
H      3.25863893     2.09921168     1.21092749
H      1.83472658     1.27793123     2.00984577
H      1.93656354     2.18922187    -0.97517876
      14
Molecule      18209 -1416.51477496   N#CC1OCC2NC12
N      0.12463700    -1.16865192    -0.09210199
C      0.07247871    -0.01642047    -0.04042540
C      0.01914063     1.45259640    -0.05086728
O     -0.63574457     1.90213327     1.12884892
C     -0.06823062     3.14212744     1.56002542
C      1.32273362     3.18944537     0.96665421
N      2.08116672     1.95335716     1.23068749
C      1.38863925     2.12028790    -0.05412645
H     -0.53159059     1.76387290    -0.95336783
H     -0.66186354     3.99417926     1.19663185
H     -0.07994461     3.13759664     2.65368472
H      1.83450013     4.13791288     0.84659573
H      3.07582246     2.12134739     1.10220007
H      1.93804280     2.20664152    -0.98414169
      13
Molecule      18210 -1352.99010889   N#CC1OCC2OC12
N      0.11242290    -1.16280177    -0.06717813
C      0.06143263    -0.01006582    -0.03294950
C      0.00922546     1.45819422    -0.05131594
O     -0.64728071     1.91605508     1.12379666
C     -0.06795143     3.14839375     1.55790922
C      1.31868987     3.18249006     0.95880046
O      2.05481295     1.97735413     1.19563352
C      1.38214754     2.12271668    -0.04844701
H     -0.53157446     1.76901876    -0.96034130
H     -0.65067806     4.01102639     1.20111082
H     -0.07186763     3.14437805     2.65171884
H      1.89147907     4.10324433     0.90289256
H      1.98683626     2.14518706    -0.94956778
      16
Molecule      18211 -1665.54002521   O=CC1=CCC2CC12
O     -0.07035365    -0.02761167    -0.01373497
C      0.00958423     1.17923666     0.05471055
C      1.26843732     1.92797331     0.03997833
C      1.35208732     3.26983590     0.07901545
C      2.77766936     3.75403771    -0.02743866
C      3.59880777     2.46235231    -0.02904532
C      3.50232921     1.56643381     1.17634956
C      2.61839936     1.29553316    -0.02365063
H     -0.90252818     1.81410840     0.12199373
H      0.50400210     3.93904634     0.18230782
H      2.91941387     4.32988440    -0.95249544
H      3.04585675     4.43050135     0.79474070
H      4.50475166     2.42471945    -0.62159665
H      4.32756006     0.88372060     1.34773322
H      3.03265512     1.94303787     2.08001227
H      2.75779395     0.38800462    -0.59707350
      15
Molecule      18212 -1539.84109344   O=CC1=CCC2NC12
O     -0.06026760    -0.03697300    -0.02223298
C      0.00806641     1.16971818     0.06507676
C      1.25907297     1.92699455     0.04093488
C      1.35516170     3.26728164     0.08704742
C      2.78351133     3.74642375    -0.02599982
C      3.58247384     2.44517681    -0.07036209
N      3.44042985     1.63925772     1.15750303
C      2.61718649     1.30977781    -0.03887447
H     -0.90875958     1.79400525     0.15772814
H      0.51379385     3.94297858     0.20306278
H      2.92508471     4.34763718    -0.93402580
H      3.07172171     4.37782455     0.82292488
H      4.51137044     2.39815614    -0.62763267
H      4.21760762     0.98254398     1.20484639
H      2.76753253     0.36455254    -0.54515305
      14
Molecule      18213 -1476.78329440   O=CC1=CCC2OC12
O     -0.05174265    -0.03989531    -0.02068523
C      0.00819179     1.16655425     0.06476423
C      1.25643174     1.93067892     0.03846511
C      1.35299823     3.27129095     0.08113122
C      2.78174756     3.74759010    -0.03388575
C      3.57689361     2.44482016    -0.07039375
O      3.43452675     1.65358961     1.10762525
C      2.62154345     1.32137225    -0.03836718
H     -0.91139313     1.78610764     0.15899555
H      0.51317408     3.94836020     0.20048022
H      2.92985847     4.33999612    -0.94629292
H      3.07549358     4.38468131     0.80906603
H      4.54612499     2.39616725    -0.55836633
H      2.78725295     0.34059663    -0.46837825
      15
Molecule      18214 -1536.73554907   O=CC1=CCN2CC12
O     -0.04477410    -0.02843653     0.01325785
C      0.01421542     1.18038547     0.05427261
C      1.26491837     1.94215730     0.03224614
C      1.36642006     3.28044586     0.04987935
C      2.81097094     3.70112434    -0.05733150
N      3.60273846     2.45098446    -0.08515921
C      3.50383033     1.64753785     1.13718344
C      2.62554793     1.33104329    -0.02305376
H     -0.90638767     1.80292212     0.10352263
H      0.53783050     3.97529516     0.13619015
H      2.99001524     4.26720401    -0.98189963
H      3.13008099     4.34660618     0.77119114
H      4.37786242     1.03555995     1.34064852
H      3.03053582     2.08277061     2.01550115
H      2.80016727     0.45647237    -0.64026946
      15
Molecule      18215 -1548.43609063   O=CC1=CNC2CC12
O     -0.11782250    -0.05227124    -0.04206906
C     -0.02885834     1.16122014     0.01856897
C      1.20539530     1.90095362     0.05263248
C      1.31771555     3.25970336     0.04731408
N      2.60887774     3.66916075    -0.10698774
C      3.50134271     2.53553550    -0.07318091
C      3.50057768     1.67005648     1.16207618
C      2.58008641     1.31675779     0.01024855
H     -0.94296701     1.80003741     0.04852487
H      0.52346042     3.99133549     0.12815644
H      2.91628744     4.60428953     0.10137865
H      4.37792686     2.60145254    -0.70735411
H      4.37213599     1.04017337     1.29905272
H      3.06393616     2.05954225     2.07551671
H      2.75456463     0.40571165    -0.54792743
      14
Molecule      18216 -1420.95754200   O=CC1=NCC2CN12
O     -0.97084279     1.47967934     0.04616704
C      0.15001686     1.09451764     0.25568379
C      1.35997063     1.96408209     0.18279992
N      2.52530117     1.46314600     0.34349723
C      3.49528570     2.55997317     0.18663200
C      2.65341888     3.78173427    -0.18318219
C      1.79898151     3.71131274    -1.39162881
N      1.23220227     3.36297111    -0.06106292
H      0.39449976     0.04392820     0.50953948
H      4.02528632     2.70709371     1.13509046
H      4.24803720     2.28223615    -0.55955101
H      2.89996936     4.74902989     0.24096460
H      1.39526388     4.62051533    -1.82447793
H      1.95703362     2.89504840    -2.09199880
      16
Molecule      18217 -1657.94151305   O=CC1C=CC2CC12
O      0.14880436    -0.18919966     0.04265598
C      0.10363922     1.00241462     0.20723841
C      1.30439498     1.93186264     0.11400553
C      1.23988656     2.83536644    -1.11019263
C      1.39568204     4.12356016    -0.79241772
C      1.51320602     4.32824046     0.67774766
C      0.27998402     3.94036190     1.46844557
C      1.38819369     2.93244021     1.27349959
H     -0.85622092     1.51576599     0.43899654
H      2.18920324     1.28503117     0.07475016
H      1.07978148     2.44012577    -2.10638369
H      1.41426172     4.94177793    -1.50350592
H      2.18827183     5.07541700     1.07910980
H      0.17478537     4.34644923     2.46911406
H     -0.65146405     3.84012684     0.92272398
H      1.96013164     2.64773694     2.14793578
      15
Molecule      18218 -1529.76140884   O=CC1C=CC2CN12
O     -0.30065286     0.33533422    -0.67311621
C      0.13272656     0.95327577     0.26338370
C      1.28289326     1.94858209     0.16873314
C      1.32130215     2.76447529    -1.10729017
C      1.38885235     4.06254982    -0.81556365
C      1.34245862     4.26363025     0.66151371
C      0.08642062     3.79925663     1.31839564
N      1.26934334     2.92120968     1.28618116
H     -0.26790284     0.82020300     1.29279043
H      2.19518206     1.33489138     0.26703562
H      1.26081009     2.31305283    -2.08839947
H      1.43924797     4.87898901    -1.52501109
H      1.97604716     5.00492904     1.14046212
H     -0.17607797     4.14549690     2.31398078
H     -0.75553207     3.58078906     0.66476844
      15
Molecule      18219 -1532.52872559   O=CC1C=CC2NC12
O     -0.04684769    -0.03971864    -0.19032394
C      0.01414040     1.12785815     0.09855994
C      1.29483181     1.95416675     0.04475247
C      1.29886081     2.89706049    -1.15268867
C      1.45066620     4.17464554    -0.79540954
C      1.52691668     4.30518620     0.68688640
N      0.27714134     3.84888969     1.36071644
C      1.42097610     2.92053588     1.22724668
H     -0.87587955     1.70564103     0.42066052
H      2.13117252     1.24759557    -0.00212147
H      1.16199072     2.52983470    -2.16300018
H      1.49312245     5.01867952    -1.47278043
H      2.11910351     5.07921602     1.16208988
H      0.26761962     4.20513300     2.31526340
H      1.94504601     2.60365110     2.12171524
      14
Molecule      18220 -1469.54371766   O=CC1C=CC2OC12
O     -0.05363233    -0.03380110    -0.14653801
C      0.01941873     1.13617363     0.12418171
C      1.30908873     1.95064606     0.05617147
C      1.30460558     2.88311561    -1.14899107
C      1.43907236     4.16569661    -0.80079145
C      1.51647090     4.29516943     0.68293733
O      0.32711967     3.82083521     1.36072896
C      1.43493975     2.92810562     1.22965270
H     -0.86561674     1.72838834     0.43477256
H      2.14339502     1.24211112     0.01682026
H      1.16533976     2.50642065    -2.15554993
H      1.47388998     5.00853152    -1.47934841
H      2.02526237     5.11658877     1.17650968
H      1.90132554     2.61674622     2.15983634
      14
Molecule      18221 -1418.31509963   O=CC1N=CN2CC12
O     -0.86268992     0.85353012    -0.48334677
C      0.14724910     0.89059802     0.16829448
C      1.27887922     1.88631103    -0.06141135
N      2.57886584     1.18069119    -0.04707284
C      3.19403847     1.53334209    -1.10438715
N      2.59693724     2.48315981    -1.98333133
C      1.38820414     1.89730759    -2.63723671
C      1.25079082     2.65884239    -1.37720857
H      0.33398702     0.19169720     1.01092244
H      1.25018606     2.57398882     0.79869908
H      4.17854074     1.15472905    -1.36380496
H      1.11858535     2.36479131    -3.57811773
H      1.27997438     0.81754272    -2.60533335
H      0.84410846     3.66280611    -1.39877676
      15
Molecule      18222 -1554.36668262   O=CN1C=CC2CC12
O     -0.08483037    -0.01666936     0.02889490
C     -0.00833621     1.19251056     0.04355542
N      1.16028892     1.89994353    -0.02627145
C      2.44481132     1.33178252    -0.06992992
C      3.39615127     2.27285069    -0.00834280
C      2.77367532     3.62725340     0.02383115
C      1.93321090     4.00439036    -1.18708711
C      1.27542245     3.34014256    -0.00671574
H     -0.88695885     1.86182107     0.11364152
H      2.51838216     0.25851583    -0.15157590
H      4.45984574     2.08658938     0.00413501
H      3.20139707     4.41654600     0.63180303
H      1.70764838     5.05633236    -1.32271472
H      2.06726977     3.43615843    -2.10062803
H      0.54263701     3.86915829     0.59013713
      14
Molecule      18223 -1440.51073706   O=CN1C=NC2CC12
O     -0.05753697    -0.02294311     0.00255555
C     -0.01742038     1.18447565     0.02540749
N      1.14230144     1.92372282    -0.02336913
C      2.44049571     1.39839074    -0.06616386
N      3.38559893     2.25612272    -0.00890462
C      2.77352170     3.56473786     0.03612689
C      1.96403506     3.98515876    -1.17033795
C      1.25899121     3.36273438     0.00753723
H     -0.91382569     1.82893155     0.08755509
H      2.56220887     0.32643213    -0.14393118
H      3.27680337     4.31337032     0.63532232
H      1.81557242     5.05031012    -1.30752306
H      2.06623779     3.40832408    -2.08336952
H      0.53395743     3.90192519     0.60375896
      18
Molecule      18224 -1792.70105405   O=CC1CCC2CC12
O     -0.00478935    -0.07251395     0.07589842
C      0.04850797     1.13045970     0.09663002
C      1.31726253     1.95064845     0.06604902
C      1.37014038     2.89813167    -1.16458591
C      2.24579817     4.09381525    -0.72158722
C      2.03026699     4.20239083     0.78038546
C      0.61242527     4.15041099     1.28615495
C      1.45095243     2.88969188     1.26516391
H     -0.88187816     1.74513854     0.14507836
H      2.16073444     1.25270748     0.05307817
H      1.75816856     2.39091618    -2.05059756
H      0.35935447     3.23885684    -1.41592361
H      3.30329094     3.88389947    -0.91988622
H      1.99031817     5.00961424    -1.26537727
H      2.76821931     4.73096448     1.37335627
H      0.41713607     4.58480396     2.26021796
H     -0.20762406     4.26937572     0.58584615
H      1.74628991     2.45652468     2.21390807
      17
Molecule      18225 -1665.40322815   O=CC1CCC2CN12
O     -0.55734628     0.72409727    -0.61083048
C      0.15759716     1.03165321     0.30840516
C      1.36398749     1.94444974     0.19358023
C      1.50056584     2.69372258    -1.14805436
C      2.18340579     4.02045314    -0.75279507
C      1.79678216     4.21572156     0.70590158
C      0.37373736     4.02445973     1.07929238
N      1.35050302     2.93604190     1.29700324
H     -0.02702109     0.65904645     1.33969402
H      2.24698430     1.31213166     0.37318455
H      2.07812899     2.12365844    -1.87816135
H      0.51398671     2.85482496    -1.58883683
H      3.27311681     3.93608152    -0.82765805
H      1.87861775     4.85743276    -1.38828209
H      2.43592973     4.83085055     1.33299142
H     -0.01008954     4.46419364     1.99454112
H     -0.36368589     3.92090672     0.28699877
      17
Molecule      18226 -1669.70794310   O=CC1CCC2NC12
O      0.08077274    -0.09830629     0.03688965
C      0.12286325     1.10534199     0.07912251
C      1.38732625     1.93220834     0.04263163
C      1.41713717     2.89641554    -1.18037794
C      2.23249321     4.13098715    -0.72445976
C      2.00706919     4.19083819     0.77359709
N      0.58722757     4.03238497     1.15154775
C      1.50661723     2.87373274     1.23822433
H     -0.80491306     1.71648393     0.15282824
H      2.24131995     1.24730910     0.03177147
H      1.83567887     2.41237453    -2.06519292
H      0.39625274     3.20275389    -1.42291114
H      3.30233486     3.98991050    -0.91799606
H      1.91826273     5.04250144    -1.24189259
H      2.64931783     4.80199371     1.39957472
H      0.44056120     4.41090350     2.08354020
H      1.75611984     2.46994192     2.21378363
      16
Molecule      18227 -1607.40943053   O=CC1CCC2OC12
O      0.03665080    -0.07486150     0.05468087
C      0.09213570     1.12769243     0.07965208
C      1.36938913     1.93794495     0.04437266
C      1.41983280     2.89083586    -1.18680575
C      2.22586636     4.13171033    -0.73209592
C      1.99269522     4.19014726     0.76233096
O      0.61695064     4.02690932     1.13705210
C      1.49025007     2.89210058     1.22860351
H     -0.82982434     1.75055902     0.12912395
H      2.21433375     1.24129638     0.05378978
H      1.85338563     2.39808525    -2.05899128
H      0.40286364     3.19217339    -1.45232234
H      3.29899678     4.00300357    -0.91750144
H      1.90925936     5.04330871    -1.24754253
H      2.57081498     4.85476487     1.39902833
H      1.65940825     2.50835708     2.23118703
      17
Molecule      18228 -1665.14720428   O=CC1CCN2CC12
O     -0.72163706     1.03294395    -0.43926360
C      0.21127622     1.02856751     0.32347146
C      1.44417372     1.90058447     0.19799570
C      1.53668145     2.70229259    -1.11426914
C      2.18871409     4.03974895    -0.69605093
N      1.92395024     4.25678542     0.74030835
C      0.51164052     4.11668446     1.11882730
C      1.45442584     2.97961781     1.29484897
H      0.20415994     0.37282493     1.22396472
H      2.32200173     1.25894726     0.35041481
H      2.11922939     2.17855684    -1.87547224
H      0.53294510     2.83915930    -1.52254956
H      3.27648269     3.99728565    -0.81634809
H      1.82562931     4.89254380    -1.27761419
H      0.21382268     4.71079295     1.97747200
H     -0.24207342     4.04044795     0.33851957
H      1.81477701     2.70668732     2.28208891
      16
Molecule      18229 -1599.44445284   O=CC1COC2CC12
O     -0.80376783     1.21515438    -0.35186385
C      0.18756904     1.05040745     0.31409576
C      1.44155727     1.89705002     0.22250334
C      1.54393272     2.72394282    -1.08209323
O      2.12784362     3.98051310    -0.74265397
C      1.87716627     4.23226792     0.60965245
C      0.47202988     4.11924656     1.13928837
C      1.45665825     2.97312056     1.31687578
H      0.22072215     0.25981507     1.09699981
H      2.31279065     1.24776443     0.36832786
H      2.17945925     2.25224207    -1.83591365
H      0.54265269     2.85584770    -1.50666364
H      2.57371823     4.94936313     1.02780565
H      0.22803508     4.69687746     2.02419768
H     -0.35049465     3.99444812     0.44323547
H      1.81385431     2.70899773     2.30453264
      15
Molecule      18230 -1479.09127423   O=CC1NCC2OC12
O     -0.72136070     0.78591948     0.63714859
C      0.22693357     0.80344430    -0.10348843
C      1.39106472     1.78120329     0.01701727
N      2.65706728     1.07194341    -0.18975474
C      3.61935672     1.93876489    -0.88606721
C      2.73886398     2.90180408    -1.65035349
O      1.69044312     2.26899592    -2.39076516
C      1.38197436     2.81492745    -1.10288658
H      0.34072208     0.09664704    -0.95193629
H      1.29508329     2.31164067     0.97742591
H      3.02540241     0.67287736     0.66238755
H      4.26646698     2.52541791    -0.21290987
H      4.26615702     1.34381123    -1.54154659
H      3.15158385     3.80724822    -2.08554012
H      0.66960472     3.63373599    -1.08260221
      16
Molecule      18231 -1601.41922514   O=CC1OCC2CC12
O     -0.14311574     0.01160017    -0.21650746
C     -0.03815281     1.18418984     0.01886251
C      1.26149270     1.97046281     0.02220772
O      2.36870604     1.09694598    -0.01921485
C      3.44908556     1.74052387    -0.69288478
C      2.80630237     2.69029817    -1.68614495
C      1.67090560     2.13057877    -2.50207681
C      1.38181503     2.86521293    -1.21573812
H     -0.92772486     1.82302584     0.23216402
H      1.26936451     2.60452361     0.92844625
H      4.07896362     2.30160921     0.01552126
H      4.05766471     0.95231052    -1.14770274
H      3.38303268     3.52811112    -2.05947550
H      1.42328360     2.63640307    -3.42810336
H      1.52653318     1.05464532    -2.51314671
H      0.88031120     3.82470635    -1.22358357
      15
Molecule      18232 -1477.41645146   O=CC1OCC2NC12
O     -0.78937470     0.88681390     0.42014400
C      0.27202749     0.74426500    -0.12746664
C      1.42381119     1.73194981     0.01086997
O      2.64127589     1.03512137    -0.21466394
C      3.56813724     1.85972238    -0.92288954
C      2.73056299     2.89847940    -1.63549900
N      1.62579985     2.29440771    -2.40379182
C      1.37483978     2.82624278    -1.04672743
H      0.49628035    -0.10726034    -0.80250978
H      1.38197328     2.18592113     1.01215906
H      4.26842320     2.35270286    -0.23160364
H      4.13367626     1.21113005    -1.59887683
H      3.17391393     3.83504023    -1.95561310
H      1.28478655     2.96360463    -3.08966460
H      0.73638889     3.68904173    -0.89918151
      14
Molecule      18233 -1414.34610224   O=CC1OCC2OC12
O     -0.78159562     0.87025809     0.41419132
C      0.28306811     0.72994738    -0.12553473
C      1.43146017     1.72260789     0.02126870
O      2.65298903     1.03889201    -0.22007582
C      3.56528931     1.87729705    -0.92923924
C      2.71020695     2.91969462    -1.61166717
O      1.62168989     2.35046315    -2.34574364
C      1.37384429     2.83162958    -1.02009760
H      0.51695378    -0.12306957    -0.79592720
H      1.38814585     2.16642210     1.02741776
H      4.27537821     2.36729751    -0.24548852
H      4.12520109     1.24612980    -1.62624309
H      3.13750724     3.83774749    -2.00442447
H      0.67958704     3.65906341    -0.91518742
      17
Molecule      18234 -1684.57175990   O=CN1CCC2CC12
O     -0.09831607     0.02464260     0.05033381
C      0.00232211     1.23589652     0.03253652
N      1.17276021     1.91519318     0.09471572
C      2.47316738     1.25128146     0.20307704
C      3.40261806     2.32665705     0.81644261
C      2.72495184     3.65785867     0.51174347
C      2.27921845     3.93142381    -0.91013319
C      1.31299640     3.34684879     0.09451291
H     -0.87032630     1.91715962    -0.02407773
H      2.37191738     0.35114793     0.81192799
H      2.82477293     0.93469251    -0.78614650
H      3.46503125     2.20003505     1.90205335
H      4.41845970     2.25457919     0.41767831
H      2.94032192     4.50308743     1.15460745
H      2.13651250     4.96944033    -1.19024333
H      2.63758192     3.29570838    -1.71321166
H      0.44632457     3.90429930     0.42853003
      17
Molecule      18235 -1673.94990711   CN=C1OCC2CC12
C     -0.02148023     1.40658719    -0.13507612
N     -0.03483142    -0.04518233    -0.20778075
C     -1.10176462    -0.66714852     0.03742891
O     -2.31401658    -0.07585343     0.33431278
C     -3.20868572    -1.02665141     0.93391870
C     -2.64421352    -2.40009440     0.62020949
C     -2.37550793    -2.68104638    -0.82669793
C     -1.26387557    -2.14379538     0.05592547
H      0.92854540     1.73130235     0.30153328
H     -0.06722274     1.82784329    -1.14733433
H     -0.84871876     1.83137461     0.44580259
H     -3.24657556    -0.85144691     2.01647581
H     -4.20559165    -0.85169874     0.51627066
H     -2.83982105    -3.21229249     1.30886816
H     -2.29096517    -3.71888489    -1.12744405
H     -2.80039368    -2.02209910    -1.57754188
H     -0.39602679    -2.75122652     0.26949668
      16
Molecule      18236 -1546.87359206   CN=C1OCC2CN12
C     -0.17419400     1.40099143     0.10007120
N     -0.13957511    -0.05067303     0.12882845
C      0.65771114    -0.63407517     0.89986260
O      1.52973334    -0.01329926     1.77548388
C      2.44622807    -0.96703632     2.31473303
C      1.84810267    -2.31330488     1.95028058
C      0.44212665    -2.55392980     2.33637314
N      0.77294373    -2.05486155     0.97472026
H      0.69839458     1.88044394     0.55897858
H     -0.25694911     1.73119359    -0.94042012
H     -1.07319349     1.75689037     0.61854815
H      3.43152734    -0.83523224     1.85157721
H      2.53589112    -0.79263536     3.39148960
H      2.51751751    -3.13799910     1.73064683
H      0.04629284    -3.56358755     2.35071510
H     -0.03023419    -1.85754854     3.02440879
      16
Molecule      18237 -1547.05996237   CN=C1OCC2NC12
C      0.11542892     1.40606559     0.09263865
N      0.20179907    -0.04549614     0.07756108
C      0.52136754    -0.63046963    -0.99018862
O      0.83216436    -0.01323065    -2.17970989
C      0.84649581    -0.95374716    -3.26788968
C      0.80024922    -2.32816822    -2.63192415
N      1.92424870    -2.52716509    -1.70662148
C      0.59568294    -2.10384959    -1.18154258
H      1.03228613     1.82483574     0.52593384
H     -0.02397054     1.85250105    -0.89901541
H     -0.71218306     1.70563874     0.74316141
H     -0.02970230    -0.77933621    -3.90393937
H      1.75749174    -0.78309679    -3.84861340
H      0.36472148    -3.16354587    -3.16784355
H      2.03233865    -3.52242352    -1.52137919
H      0.03109563    -2.75471030    -0.52787870
      15
Molecule      18238 -1483.80889042   CN=C1OCC2OC12
C     -0.00337047     1.40897442    -0.14118495
N     -0.03149766    -0.04351820    -0.20133107
C     -1.10132178    -0.65131239     0.06093425
O     -2.30370382    -0.06562481     0.38660497
C     -3.22437048    -1.03385332     0.91719421
C     -2.61046072    -2.38633829     0.62568862
O     -2.35021658    -2.56673158    -0.76213077
C     -1.26958463    -2.13105833     0.08850131
H      0.96084089     1.72747011     0.26654204
H     -0.07270051     1.81678819    -1.15711214
H     -0.81256722     1.84473524     0.45619680
H     -3.33995934    -0.87489528     1.99630421
H     -4.19101209    -0.89108359     0.42528576
H     -2.88211295    -3.26722196     1.19932655
H     -0.41138735    -2.78628255     0.17066169
      20
Molecule      18239 -1969.31422161   CCC1=CCC2CC12
C     -0.22686264     1.52214120    -0.05018754
C      0.10332802     0.02001329     0.01286796
C      0.79670940    -0.48856006    -1.21754284
C      2.03628108    -0.98765586    -1.29677785
C      2.42583004    -1.38062705    -2.70599259
C      1.14255546    -1.15007506    -3.50424883
C     -0.08646118    -1.92911431    -3.11487565
C      0.12589735    -0.53369288    -2.55794395
H      0.68431723     2.11659736    -0.16918313
H     -0.88780071     1.75271067    -0.89169766
H     -0.72978715     1.84825655     0.86546297
H      0.73106975    -0.17637609     0.88920361
H     -0.83062167    -0.53940117     0.16301951
H      2.69952981    -1.12694141    -0.44926933
H      3.24829338    -0.75657674    -3.08280201
H      2.77736073    -2.41918823    -2.76864856
H      1.21899258    -0.81204450    -4.53093202
H     -0.84853929    -2.05610044    -3.87729251
H      0.01465064    -2.76635967    -2.43090398
H     -0.54868382     0.25896898    -2.86315950
      19
Molecule      18240 -1843.45213737   CCC1=CCC2NC12
C      0.13442359     1.53837790    -0.15049602
C     -0.05969519     0.02927685     0.08172826
C      0.66566137    -0.48730728     1.28841308
C      0.13427467    -1.03497647     2.38759746
C      1.17298812    -1.44979029     3.40977371
C      2.48750289    -1.12404262     2.70841435
N      2.70471421    -1.89283327     1.46304027
C      2.16198819    -0.50219397     1.39797484
H      1.19003014     1.79092831    -0.29472539
H     -0.40837839     1.86751086    -1.04192862
H     -0.23199141     2.11534672     0.70432763
H     -1.12884023    -0.18789034     0.18318458
H      0.28630120    -0.51374837    -0.80873055
H     -0.92616128    -1.21188298     2.53554732
H      1.07081447    -0.88885601     4.34868966
H      1.10200278    -2.51440037     3.66396830
H      3.35296342    -0.82306356     3.28893135
H      3.69995464    -1.85866317     1.24497147
H      2.77343888     0.26943907     0.94171547
      18
Molecule      18241 -1781.31928730   CCC1=CCC2OC12
C     -0.21594474     1.54203687    -0.03549058
C      0.08939459     0.03414747     0.01657291
C      0.78782895    -0.47255711    -1.20995697
C      2.01941167    -0.98985390    -1.29954512
C      2.39705242    -1.38590814    -2.71242502
C      1.12516913    -1.08936102    -3.49828098
O     -0.01207617    -1.84856397    -3.08424106
C      0.14605698    -0.50479048    -2.56760475
H      0.70609758     2.12376497    -0.13078648
H     -0.85805656     1.79325153    -0.88598649
H     -0.73115700     1.86510179     0.87418624
H      0.70501893    -0.18237088     0.89661801
H     -0.85293118    -0.51420808     0.15169672
H      2.67970886    -1.15845897    -0.45502273
H      3.24245213    -0.79780828    -3.09350019
H      2.68361418    -2.44190703    -2.78969766
H      1.16454062    -0.84773055    -4.55715363
H     -0.63396963     0.19089889    -2.86334033
      16
Molecule      18242 -1547.85501686   COC1=NCC2CN12
C     -0.03937331     1.34750318     0.01306967
O      0.06538352    -0.07917883     0.02999552
C      0.68536415    -0.58981492     1.08699571
N      1.17399609     0.06799656     2.06567354
C      1.77258485    -0.91649656     2.97524059
C      1.42018736    -2.28303437     2.37637880
C     -0.00966595    -2.60126977     2.16372675
N      0.79611866    -2.01432869     1.05746786
H      0.95353041     1.80466293     0.03577049
H     -0.55666969     1.59539850    -0.91409526
H     -0.60659155     1.70193567     0.87821670
H      2.86029299    -0.77854774     3.01300010
H      1.39722049    -0.78001939     3.99634161
H      2.14937057    -3.08585430     2.40265637
H     -0.31916118    -3.62702008     1.99172822
H     -0.75633999    -1.96171686     2.62711510
      18
Molecule      18243 -1779.60304890   OCC1=CCC2CC12
O      0.01366473     1.40242769    -0.00531769
C     -0.01421146    -0.01329259     0.01006878
C     -1.42789631    -0.49567358     0.02898712
C     -2.53830001     0.24638711    -0.01714296
C     -3.79437109    -0.59740453     0.04370717
C     -3.26604033    -2.03221094     0.01830463
C     -2.46259842    -2.47720204    -1.17556463
C     -1.74792051    -1.95681115     0.05735096
H      0.93284960     1.68214681    -0.02885378
H      0.50102005    -0.43592961    -0.87120486
H      0.51476425    -0.41605693     0.89308393
H     -2.55025964     1.32487654    -0.10656429
H     -4.36511497    -0.39844405     0.96145310
H     -4.47696358    -0.38880223    -0.79087821
H     -3.79390593    -2.79382201     0.57995228
H     -2.42167205    -3.54453504    -1.36865635
H     -2.45076624    -1.85383907    -2.06450034
H     -1.14188179    -2.63990402     0.64441381
      17
Molecule      18244 -1654.74246978   OCC1=CCC2NC12
O      0.16838402     1.36000282     0.03930497
C      0.01775160    -0.04037318     0.17765645
C     -1.40483837    -0.51038010     0.13265789
C     -2.50993696     0.23904721     0.06268749
C     -3.77725239    -0.59098371     0.00866899
C     -3.24909938    -2.02190069    -0.01177535
N     -2.42234720    -2.33848727    -1.19765499
C     -1.76697394    -1.96324843     0.09012559
H     -0.20688648     1.60219438    -0.81404108
H      0.60376503    -0.58687440    -0.58189681
H      0.46877698    -0.29428356     1.14666142
H     -2.51846715     1.32203588     0.02713284
H     -4.41715211    -0.41347860     0.88328880
H     -4.38082449    -0.36854788    -0.87965795
H     -3.82396602    -2.81983536     0.44564558
H     -2.38730330    -3.35280908    -1.29253714
H     -1.17567313    -2.70969263     0.61153697
      16
Molecule      18245 -1591.54912870   OCC1=CCC2OC12
O      0.01962624     1.41290741     0.02555578
C     -0.00315304    -0.00151545    -0.01757811
C     -1.41644713    -0.48108240     0.01779880
C     -2.53341840     0.25130470    -0.03590397
C     -3.78572613    -0.60024010     0.02584183
C     -3.23540515    -2.02170886     0.05483359
O     -2.48151127    -2.39050728    -1.10259060
C     -1.76560954    -1.93656866     0.07012544
H      0.93093810     1.70092684    -0.07638631
H      0.48583167    -0.38487943    -0.93061476
H      0.55072553    -0.43950929     0.83283102
H     -2.55417293     1.32774112    -0.14712254
H     -4.38193818    -0.39069869     0.92369283
H     -4.44342646    -0.43852631    -0.83699846
H     -3.79168768    -2.82884071     0.52400440
H     -1.11422020    -2.67753951     0.52639939
      17
Molecule      18246 -1651.79192025   OCC1=CCN2CC12
O      0.00771156     1.40133323     0.01592687
C     -0.01667442    -0.01365349    -0.00069993
C     -1.43030047    -0.49196508     0.02221447
C     -2.54772319     0.23647682     0.00937202
C     -3.76582017    -0.65616306     0.08025799
N     -3.25509522    -2.04848040     0.08085786
C     -2.54293620    -2.43323748    -1.14070071
C     -1.77739060    -1.94585914     0.04307762
H      0.92595141     1.68480619    -0.00484676
H      0.48930337    -0.41527371    -0.89680221
H      0.51974815    -0.43736558     0.86748340
H     -2.58884131     1.31574005    -0.05479426
H     -4.34329173    -0.48902723     0.99975464
H     -4.45964535    -0.50837568    -0.75756801
H     -2.58886785    -3.49510019    -1.36926413
H     -2.58685684    -1.77070547    -2.00327447
H     -1.20727376    -2.63752024     0.65991460
      16
Molecule      18247 -1545.59974783   OCC1=NCC2CN12
O      0.12341343     1.35660544    -0.02209646
C      0.02717754    -0.03965120     0.06837674
C     -1.39464019    -0.51082725     0.05282693
N     -2.37701001     0.29936856     0.02248155
C     -3.61618925    -0.49517414     0.04260243
C     -3.14467526    -1.94885054    -0.01297175
C     -2.30162896    -2.36627567    -1.15587428
N     -1.66217354    -1.91423609     0.11162538
H     -0.78746216     1.68513656    -0.01061325
H      0.56621501    -0.52160502    -0.76313347
H      0.49734917    -0.41507655     0.99176972
H     -4.16950060    -0.29088642     0.96657395
H     -4.26387708    -0.20600544    -0.79231026
H     -3.65342704    -2.70162197     0.57935358
H     -2.16617901    -3.42082457    -1.37323786
H     -2.22580220    -1.70154269    -2.01282430
      20
Molecule      18248 -1965.14379368   CCC1C=CC2CC12
C     -0.11961731     1.61270288     0.02225073
C     -0.08578789     0.08152565    -0.00876106
C      0.72745783    -0.50213083    -1.18068625
C      2.22034598    -0.21395354    -1.14557167
C      2.95739705    -1.31390585    -1.31795740
C      2.10956516    -2.53669208    -1.42693713
C      1.30506221    -2.86022178    -0.18179961
C      0.68456993    -2.03255687    -1.28044778
H      0.87948159     2.03827034     0.16153084
H     -0.52478934     2.01958269    -0.91128341
H     -0.74781552     1.97556130     0.84184292
H      0.31741564    -0.29926207     0.93698985
H     -1.11229611    -0.29972623    -0.07985702
H      0.30470470    -0.07683163    -2.10527211
H      2.61809081     0.78193422    -0.98657288
H      4.04123625    -1.34638167    -1.34114266
H      2.38176780    -3.33889645    -2.10403775
H      0.93481759    -3.87463865    -0.07230659
H      1.60341785    -2.38524314     0.74687242
H     -0.12219370    -2.48472638    -1.84576354
      19
Molecule      18249 -1839.62683965   CCC1C=CC2NC12
C     -0.03857000     1.56887149    -0.08061880
C      0.06178585     0.04131846    -0.04551864
C      0.71327610    -0.51703296     1.23457865
C     -0.05670645    -0.25089694     2.52047767
C     -0.30637791    -1.36359721     3.21438028
C      0.20787906    -2.56105228     2.48695068
N     -0.46734375    -2.75145102     1.16730378
C      0.83141257    -2.04406724     1.24112911
H      0.94602436     2.03735425     0.03306117
H     -0.45963178     1.91112665    -1.03120211
H     -0.68143894     1.95208318     0.71841670
H     -0.92969287    -0.41013079    -0.15053807
H      0.65188506    -0.29947814    -0.90616911
H      1.72152874    -0.08146617     1.31696552
H     -0.37703311     0.74428076     2.80743680
H     -0.83864342    -1.41938147     4.15651896
H      0.57322424    -3.43596120     3.01400437
H     -0.28720054    -3.70230466     0.84777070
H      1.70109077    -2.51404920     0.79378039
      18
Molecule      18250 -1777.57242826   CCC1C=CC2OC12
C     -0.08700949     1.56007594     0.07754079
C     -0.06092217     0.03276896    -0.02679954
C      0.73099878    -0.50352799    -1.23612360
C      2.22082258    -0.19341536    -1.21896842
C      2.97780314    -1.28800740    -1.33163280
C      2.11342103    -2.50488428    -1.39216121
O      1.31113599    -2.69085705    -0.19926972
C      0.72237048    -2.03144725    -1.32385174
H      0.91508206     1.97514323     0.22577502
H     -0.50443788     2.01529463    -0.82795399
H     -0.70232966     1.88177350     0.92341948
H      0.36544285    -0.40485948     0.88169883
H     -1.09013190    -0.34094833    -0.09886820
H      0.27910539    -0.09286604    -2.15210012
H      2.60005954     0.81459372    -1.09504256
H      4.06029579    -1.31907720    -1.34553352
H      2.42234329    -3.42219588    -1.88380936
H     -0.11403944    -2.55317192    -1.78248815
      18
Molecule      18251 -1771.65187642   COC1C=CC2CC12
C      0.00047518     1.39229952    -0.08207004
O     -0.00178884     0.01512766     0.20870186
C     -1.28066070    -0.59983479     0.09007934
C     -1.71371072    -0.85585818    -1.34987415
C     -1.96819445    -2.14627219    -1.56954390
C     -1.71438107    -2.97605052    -0.35349249
C     -0.27116803    -2.98718793     0.11336034
C     -1.24509225    -1.99767344     0.70155132
H      1.00837267     1.76326023     0.12135514
H     -0.24171862     1.60445078    -1.13446501
H     -0.71365464     1.94430822     0.55039677
H     -2.01785348     0.03396741     0.61358698
H     -1.76338258    -0.06812656    -2.09220445
H     -2.27925038    -2.57405120    -2.51671936
H     -2.35652241    -3.81623784    -0.11559917
H      0.04255419    -3.80125342     0.75856370
H      0.48832231    -2.62130645    -0.56772236
H     -1.52765921    -2.11182088     1.74039363
      17
Molecule      18252 -1643.46298707   COC1C=CC2NC12
C      0.04797470     1.39329124     0.06090646
O     -0.18210292     0.01471248    -0.10733307
C      0.58264838    -0.57327356    -1.14312435
C      2.05088656    -0.82407344    -0.80409042
C      2.39865077    -2.09723691    -0.99023075
C      1.21480892    -2.91093061    -1.40982357
N      0.17243436    -2.93300524    -0.34441610
C      0.06781275    -1.97288915    -1.46510620
H      1.07221403     1.61367215     0.39741972
H     -0.13467868     1.95506441    -0.86986250
H     -0.64913152     1.74420899     0.82589346
H      0.50621529     0.06164758    -2.04506037
H      2.70188811    -0.04068042    -0.43450111
H      3.38109598    -2.52089196    -0.81695820
H      1.31137691    -3.75985627    -2.07749960
H     -0.47337770    -3.69814556    -0.53610732
H     -0.74254142    -2.08597435    -2.17596521
      16
Molecule      18253 -1580.69007734   COC1C=CC2OC12
C     -0.00366554     1.39097363    -0.06247125
O     -0.00041553     0.00685389     0.20296042
C     -1.26424792    -0.60882348     0.06536584
C     -1.70514644    -0.87224677    -1.37350398
C     -2.01484046    -2.15312964    -1.57587098
C     -1.75361005    -2.94936643    -0.33331132
O     -0.35859276    -2.92931298     0.04231416
C     -1.24779943    -2.01024147     0.67512453
H      1.00408079     1.75852585     0.14482169
H     -0.24880910     1.61923629    -1.11035279
H     -0.71777432     1.92751204     0.58264279
H     -2.02619066    -0.00165916     0.58777479
H     -1.72387468    -0.09168041    -2.12486050
H     -2.35745171    -2.59112854    -2.50559676
H     -2.29127725    -3.86120497    -0.09354083
H     -1.37606613    -2.13850551     1.74582000
      18
Molecule      18254 -1776.78866893   OCC1C=CC2CC12
O     -0.07491585     1.49384913    -0.00923893
C      0.05527727     0.08008807     0.06952422
C     -1.34729321    -0.52042625    -0.03395252
C     -2.04623727    -0.24089650    -1.35250385
C     -2.55034965    -1.34891207    -1.90065526
C     -2.21894781    -2.56391675    -1.09906696
C     -0.73864975    -2.88043123    -1.01325424
C     -1.39046766    -2.04796766     0.06605813
H      0.80590650     1.87885607     0.00425469
H      0.68879870    -0.30708480    -0.74235236
H      0.51480843    -0.22411147     1.02353815
H     -1.92892784    -0.07928198     0.78888765
H     -2.08982594     0.75677228    -1.77118611
H     -3.10084075    -1.39474577    -2.83396271
H     -2.93774048    -3.36875906    -0.99115268
H     -0.45432786    -3.89065755    -0.73620236
H     -0.08203797    -2.40890269    -1.73664754
H     -1.48315476    -2.49641749     1.04825602
      17
Molecule      18255 -1651.11107248   OCC1C=CC2CN12
O      0.83299464    -0.63402128    -1.07854950
C      0.17238411    -0.06862638     0.03672900
C     -1.31327465    -0.43201154     0.04654114
C     -2.14020745     0.08114027     1.20615629
C     -3.23835781     0.69508885     0.76532326
C     -3.23540721     0.74677205    -0.72576170
C     -2.10972377     1.53080616    -1.30856579
N     -2.00023809     0.06629169    -1.17978095
H      0.27616770    -0.45850087    -1.84609878
H      0.65674475    -0.47567068     0.93111799
H      0.29439718     1.02594412     0.06796504
H     -1.35977851    -1.53047429     0.00552646
H     -1.85690780    -0.05548008     2.24334749
H     -4.02465082     1.12552510     1.37305923
H     -4.14870623     0.57406978    -1.28875699
H     -2.15343435     1.87422095    -2.33861490
H     -1.55956821     2.17480662    -0.62796516
      17
Molecule      18256 -1651.26543981   OCC1C=CC2NC12
O      0.10459585     1.43114036     0.05640385
C      0.04137181     0.01407479     0.14104480
C     -1.39600346    -0.52567913     0.02814248
C     -2.08232694    -0.20443029    -1.28897208
C     -2.54294298    -1.29263137    -1.91051159
C     -2.19699037    -2.52147134    -1.13773794
N     -0.72111178    -2.72077753    -1.02222335
C     -1.46692622    -2.05405938     0.07131923
H      0.00931965     1.67332004    -0.86928725
H      0.66606285    -0.47045634    -0.61897556
H      0.44873587    -0.24535152     1.12436043
H     -1.97055415    -0.09802617     0.86168497
H     -2.16421368     0.81020845    -1.66349108
H     -3.06865214    -1.31093678    -2.85768340
H     -2.83875425    -3.39587432    -1.13945468
H     -0.54659633    -3.68425270    -0.73965158
H     -1.54894815    -2.56248073     1.02596687
      16
Molecule      18257 -1589.19345815   OCC1C=CC2OC12
O     -0.03800934     1.43789134    -0.04731203
C      0.03828356     0.02256203     0.05400035
C     -1.38946761    -0.52354326    -0.00905432
C     -2.09743821    -0.22212637    -1.31949284
C     -2.56738158    -1.32381680    -1.91019908
C     -2.19814185    -2.53136771    -1.11190801
O     -0.76504280    -2.72178280    -0.99576309
C     -1.45396419    -2.04909996     0.06290157
H      0.85698558     1.78295040    -0.11247977
H      0.62151345    -0.41503666    -0.76713880
H      0.50693105    -0.28331336     1.00306220
H     -1.94708697    -0.08910563     0.83235764
H     -2.15018827     0.78590726    -1.71152941
H     -3.10580204    -1.36795435    -2.84879470
H     -2.77891684    -3.44842064    -1.12610270
H     -1.44724734    -2.56107543     1.02174191
      22
Molecule      18258 -2099.81485584   CCC1CCC2CC12
C      0.05448664     1.55881406     0.00122085
C      0.01475144     0.02730768     0.02880916
C     -1.40178880    -0.56005612    -0.00670464
C     -2.20342945    -0.24402114    -1.29616361
C     -3.24315795    -1.38039183    -1.42933250
C     -2.58812371    -2.58639257    -0.76976373
C     -1.15770712    -2.89108906    -1.14255214
C     -1.45840202    -2.08253959     0.09897433
H      1.08231799     1.92988257     0.06435574
H     -0.38430456     1.95612217    -0.91982584
H     -0.50388793     1.98400863     0.84319989
H      0.58808968    -0.37289994    -0.81788956
H      0.52335923    -0.32983825     0.93375504
H     -1.95786632    -0.15559150     0.85267647
H     -2.67132711     0.74327306    -1.26762637
H     -1.52821985    -0.24182823    -2.15973455
H     -4.15773052    -1.12455379    -0.88037713
H     -3.53400367    -1.55715044    -2.47100545
H     -3.21985530    -3.40758222    -0.44855888
H     -0.81507742    -3.90953407    -0.99475005
H     -0.71698369    -2.40517039    -2.00749007
H     -1.24645779    -2.53406924     1.06273348
      20
Molecule      18259 -1915.40300060   CCC1CCC2OC12
C      0.08143603     1.52499259    -0.03008184
C      0.00028005    -0.00352066     0.02762240
C     -1.43234161    -0.55070075     0.01287640
C     -2.23531103    -0.23191560    -1.27894510
C     -3.25219691    -1.38660609    -1.45047270
C     -2.57950801    -2.56265722    -0.77111532
O     -1.20101548    -2.72731499    -1.13929841
C     -1.50956752    -2.06628988     0.09961552
H      1.12052322     1.86624558     0.00931488
H     -0.36009494     1.91670718    -0.95206896
H     -0.45041347     1.98227672     0.81226090
H      0.54584876    -0.43987715    -0.81822937
H      0.50661344    -0.35766924     0.93519454
H     -1.97189206    -0.15174651     0.88565474
H     -2.72175105     0.74515619    -1.23799265
H     -1.54989424    -0.22082191    -2.13086113
H     -4.19454445    -1.17292833    -0.93043273
H     -3.49500826    -1.58114416    -2.49986102
H     -3.12031004    -3.48549810    -0.57519029
H     -1.18407584    -2.58950848     0.99646249
      20
Molecule      18260 -1907.14183844   CCC1COC2CC12
C     -0.00589254     1.55128051     0.07515921
C     -0.02005811     0.02015888     0.00127507
C      0.68749817    -0.54226626    -1.23656878
C      2.20484778    -0.22719339    -1.29088774
O      2.83618209    -1.29130649    -1.99979294
C      2.03396574    -2.43655508    -1.86612582
C      1.60588910    -2.86352142    -0.48586084
C      0.66836922    -2.06041728    -1.37778365
H      1.01456130     1.94389198     0.13954997
H     -0.47503019     1.99408403    -0.81070667
H     -0.55134671     1.90945970     0.95362601
H      0.44639603    -0.39910979     0.90203862
H     -1.05873713    -0.33251825     0.00517725
H      0.20727307    -0.12554993    -2.13258183
H      2.44134177     0.70490348    -1.81079882
H      2.61193204    -0.15317225    -0.27045427
H      2.23116402    -3.16386038    -2.64462981
H      1.36841156    -3.91226055    -0.34256414
H      2.06150398    -2.39082399     0.37784622
H     -0.22994842    -2.53360160    -1.75740475
      20
Molecule      18261 -1913.35920226   CCC1OCC2CC12
C      0.04904610     1.53296104     0.07131179
C     -0.01249536     0.00424882     0.00685117
C      0.65743573    -0.57022653    -1.23652014
O      2.03968293    -0.19615111    -1.23199954
C      2.76059767    -1.11555301    -2.04541582
C      2.03677175    -2.44284517    -1.89911873
C      1.65625213    -2.82634795    -0.49244525
C      0.67062656    -2.08791330    -1.36453878
H      1.08652591     1.87664734     0.07464862
H     -0.45041816     1.98550636    -0.79291253
H     -0.44134272     1.90961301     0.97412903
H      0.46339042    -0.43083175     0.89305329
H     -1.05742964    -0.33081968     0.01233165
H      0.16435003    -0.15192844    -2.13367525
H      2.75941234    -0.79917151    -3.10170176
H      3.79660723    -1.12111771    -1.68954040
H      2.17978835    -3.20677921    -2.65411222
H      1.45721010    -3.87413077    -0.29750395
H      2.12387089    -2.29288432     0.32918226
H     -0.22722617    -2.58763710    -1.70871369
      19
Molecule      18262 -1787.67470320   CCC1OCC2NC12
C      0.05175437     1.48901371     0.12771891
C      0.01001893    -0.03695796     0.01337795
C      0.65774887    -0.55925812    -1.26480033
O      2.02700387    -0.14005411    -1.29255323
C      2.82672465    -1.10285721    -1.96753742
C      2.07936261    -2.41432742    -1.84648131
N      1.66164453    -2.69284540    -0.45622639
C      0.71167083    -2.07109801    -1.40450095
H      1.08428678     1.84649150     0.11061651
H     -0.48198626     1.96498264    -0.70308281
H     -0.41347863     1.82629431     1.05900715
H      0.52569308    -0.50048254     0.86047645
H     -1.03040786    -0.38685516     0.03511383
H      0.12386552    -0.15477773    -2.14427358
H      2.95386711    -0.84816138    -3.03272073
H      3.81158247    -1.11005758    -1.48878733
H      2.29135277    -3.23144289    -2.52764530
H      1.44025417    -3.68218421    -0.37057133
H     -0.16706077    -2.61612793    -1.73251062
      18
Molecule      18263 -1725.44207912   CCC1OCC2OC12
C      0.07520440     1.48557902     0.14452676
C      0.03423821    -0.03948860     0.02041647
C      0.66423441    -0.55131574    -1.27134970
O      2.03391193    -0.13455125    -1.31742598
C      2.82957737    -1.10989983    -1.97782938
C      2.06818957    -2.41067606    -1.84863002
O      1.64251902    -2.67507425    -0.50697343
C      0.71678827    -2.06152673    -1.41263398
H      1.10639412     1.84588525     0.11375715
H     -0.47327305     1.96543760    -0.67412961
H     -0.37585287     1.81410710     1.08560607
H      0.56388793    -0.50684033     0.85718885
H     -1.00432118    -0.39284736     0.05610190
H      0.11556108    -0.14704171    -2.14175037
H      2.96796432    -0.87152615    -3.04558223
H      3.81228490    -1.12638593    -1.49472407
H      2.30888484    -3.27384973    -2.46288247
H     -0.17249660    -2.63430458    -1.66145248
      20
Molecule      18264 -1907.36146675   COC1CCC2CC12
C      0.08573059     1.33863300     0.10863805
O     -0.16249318    -0.03038316    -0.10472164
C      0.55484840    -0.58084116    -1.19489212
C      2.07037886    -0.77779171    -0.92154947
C      2.48143803    -2.00429944    -1.76405411
C      1.21415558    -2.84410681    -1.87255582
C      0.43237253    -3.09172637    -0.60818124
C      0.03225491    -1.96456228    -1.52880762
H      1.12634471     1.53695532     0.40699429
H     -0.13137631     1.93723659    -0.79119408
H     -0.57493886     1.66700475     0.91520404
H      0.41937578     0.07145738    -2.07544745
H      2.66371544     0.10822440    -1.15994836
H      2.19971776    -0.97305769     0.14784317
H      2.79279488    -1.69058752    -2.76755548
H      3.32493935    -2.54729389    -1.32317696
H      1.14766226    -3.57757379    -2.66866269
H     -0.21809727    -3.95914522    -0.59180970
H      0.87454005    -2.85677383     0.35399388
H     -0.90880829    -2.03680632    -2.06143685
      19
Molecule      18265 -1783.02736807   COC1CCC2NC12
C      0.09617421     1.33516826     0.11031730
O     -0.17974410    -0.02461440    -0.12798821
C      0.55928922    -0.57953329    -1.19480896
C      2.06734577    -0.80204099    -0.90285496
C      2.47864036    -2.00215886    -1.78726189
C      1.20014593    -2.81567029    -1.91445235
N      0.52628139    -3.01205685    -0.61428984
C      0.04665900    -1.96253592    -1.54133579
H      1.12978346     1.50114531     0.44852177
H     -0.07260779     1.94913961    -0.78978889
H     -0.58471939     1.67119773     0.89645919
H      0.44224752     0.06022526    -2.08877816
H      2.67439034     0.08558679    -1.09481916
H      2.16238715    -1.06266988     0.15366421
H      2.79194260    -1.66854774    -2.78383102
H      3.30628395    -2.57394270    -1.35553017
H      1.11635872    -3.58680720    -2.67380307
H     -0.09974823    -3.81075552    -0.67840991
H     -0.93115839    -2.06824315    -1.99895167
      18
Molecule      18266 -1721.18191734   COC1CCC2OC12
C      0.08964582     1.33115253     0.11156205
O     -0.17139274    -0.03335951    -0.12393819
C      0.56658512    -0.58107473    -1.19255658
C      2.07752799    -0.79545839    -0.90976177
C      2.48783133    -2.00125545    -1.78688616
C      1.20798436    -2.81027250    -1.90164493
O      0.54376232    -2.99181911    -0.64538162
C      0.06400571    -1.97069905    -1.52937352
H      1.12265636     1.50882019     0.44489840
H     -0.09106050     1.94031230    -0.78899623
H     -0.59191044     1.65880870     0.90024224
H      0.43658689     0.04997736    -2.09149541
H      2.67944548     0.09268363    -1.11252218
H      2.18138204    -1.04684963     0.14824920
H      2.79892876    -1.68150107    -2.78898567
H      3.31392332    -2.57527971    -1.35581452
H      1.12494637    -3.63926970    -2.60009821
H     -0.94309259    -2.11267257    -1.91162632
      19
Molecule      18267 -1779.11861159   COC1CCN2CC12
C      0.06899288     1.31873263     0.12479840
O     -0.15623692    -0.05402364    -0.10081440
C      0.56088583    -0.57689108    -1.20047492
C      2.07571146    -0.78695595    -0.94490844
C      2.41133352    -2.05603266    -1.75618163
N      1.17393683    -2.85225921    -1.90797244
C      0.46350932    -3.07582230    -0.64193716
C      0.05292720    -1.96800839    -1.54089081
H      1.11094664     1.53069504     0.40781588
H     -0.17493596     1.92178637    -0.76444029
H     -0.58442461     1.62328665     0.94606233
H      0.41353285     0.08126656    -2.07340044
H      2.68412690     0.06803909    -1.24809121
H      2.22948361    -0.93388169     0.12840104
H      2.74735526    -1.79268779    -2.76505084
H      3.19719797    -2.66420176    -1.29713832
H     -0.12631513    -3.98689899    -0.61270960
H      0.95309832    -2.82590162     0.29542151
H     -0.85309277    -2.04941505    -2.13339402
      18
Molecule      18268 -1713.75408775   COC1COC2CC12
C      0.03172064     1.30771231    -0.15836904
O     -0.00611760    -0.06255610     0.17203033
C     -1.30813683    -0.61332770     0.16193077
C     -1.85546412    -0.84832390    -1.27874906
O     -2.58454152    -2.06909779    -1.26601499
C     -2.12557381    -2.84121681    -0.18459871
C     -0.65045950    -3.09319889    -0.04371694
C     -1.32871536    -1.99977743     0.76810018
H      1.06738724     1.63837815    -0.04889600
H     -0.28833560     1.50067847    -1.19366754
H     -0.60436902     1.90487174     0.51431132
H     -1.98602291     0.04434523     0.72922622
H     -2.52968626    -0.06290206    -1.63116478
H     -0.99729143    -0.90256364    -1.96450019
H     -2.85406281    -3.58186348     0.12267666
H     -0.34828263    -3.98505669     0.49419535
H      0.01965983    -2.80371793    -0.84502240
H     -1.40917639    -2.09601509     1.84353985
      18
Molecule      18269 -1723.97182444   COC1OCC2CC12
C      0.03912472     1.33074153    -0.12709979
O      0.01990055    -0.08236549    -0.02873236
C     -1.25695184    -0.62372874     0.03651658
O     -1.92756971    -0.42366613    -1.21036968
C     -2.81029708    -1.51234108    -1.45483388
C     -2.20621430    -2.70442328    -0.73273484
C     -0.73040379    -2.91834001    -0.93673560
C     -1.21745572    -2.12262404     0.24687578
H      1.08600780     1.63869272    -0.08165513
H     -0.40120889     1.67438656    -1.07000039
H     -0.50650198     1.79614453     0.70810291
H     -1.83087771    -0.12300509     0.84029369
H     -3.81757310    -1.30084565    -1.06198711
H     -2.88656910    -1.63602483    -2.54093050
H     -2.84710767    -3.53784925    -0.47130059
H     -0.33763149    -3.90847001    -0.73627268
H     -0.23235063    -2.38000145    -1.73580548
H     -1.09818635    -2.49928685     1.25466327
      17
Molecule      18270 -1596.43868248   COC1OCC2NC12
C      0.09711312     1.31559837     0.14626679
O      0.02964557    -0.09342692     0.01980278
C      0.60658310    -0.57917233    -1.14212965
O      2.01471806    -0.34660881    -1.14006681
C      2.71203477    -1.44961280    -1.70862137
C      1.76326221    -2.62887631    -1.62711133
N      1.23808314    -2.81377194    -0.26212236
C      0.44005406    -2.07936489    -1.26345397
H      1.13226189     1.65960626     0.24964968
H     -0.35789253     1.81716416    -0.72214785
H     -0.46519951     1.58097226     1.04405077
H      0.16011443    -0.07233018    -2.02065131
H      2.97514572    -1.25094890    -2.75924687
H      3.63464722    -1.59649214    -1.13705983
H      1.88472613    -3.47671950    -2.29243479
H      0.85929588    -3.75378510    -0.17260074
H     -0.49672341    -2.48505560    -1.62737183
      16
Molecule      18271 -1533.82516016   COC1OCC2OC12
C      0.09653034     1.30977896     0.15217493
O      0.03767942    -0.10006139     0.01523316
C      0.60904889    -0.57422459    -1.15221994
O      2.01686035    -0.33887649    -1.15967515
C      2.71525408    -1.44990878    -1.70933912
C      1.76018332    -2.62081134    -1.62132503
O      1.22569491    -2.79133981    -0.30730295
C      0.44860483    -2.07721847    -1.26964871
H      1.13020798     1.65919622     0.24993956
H     -0.36942429     1.81314423    -0.70880232
H     -0.46027899     1.56288570     1.05654748
H      0.15393867    -0.07221968    -2.02900975
H      2.98960984    -1.26928452    -2.76045843
H      3.63278318    -1.59982387    -1.13020796
H      1.90777008    -3.52014429    -2.21242027
H     -0.50368146    -2.51279170    -1.55576080
      20
Molecule      18272 -1911.23131765   OCC1CCC2CC12
O     -0.06517696     1.43729168    -0.05730097
C      0.02803302     0.02038202     0.02376014
C     -1.38391638    -0.54807688    -0.00238869
C     -2.16828164    -0.22045377    -1.29685904
C     -3.21877264    -1.34606726    -1.43394427
C     -2.58000147    -2.55861014    -0.76980044
C     -1.15200933    -2.88220545    -1.13286206
C     -1.44939194    -2.06818995     0.10764714
H      0.82614038     1.79762637    -0.06265914
H      0.60527552    -0.39006744    -0.82081395
H      0.53804297    -0.29032474     0.95026147
H     -1.92262476    -0.12324450     0.85562554
H     -2.61348166     0.77549522    -1.26714195
H     -1.48552016    -0.22738465    -2.15379611
H     -4.13394910    -1.08166804    -0.89014578
H     -3.50563398    -1.52203637    -2.47676794
H     -3.22144534    -3.37174674    -0.44755217
H     -0.82283404    -3.90445836    -0.98108782
H     -0.70042025    -2.40252463    -1.99543552
H     -1.25329451    -2.52251604     1.07322812
      19
Molecule      18273 -1785.83923801   OCC1CCC2CN12
O      0.27807276     1.38172511     0.08478939
C      0.06898174    -0.02378899     0.05497916
C     -1.40182880    -0.43947988     0.01916931
C     -2.26806864     0.07936333     1.18974007
C     -3.69497514     0.08767564     0.60366730
C     -3.47059896     0.28417285    -0.89039946
C     -2.53089221     1.35602606    -1.29839982
N     -2.07755127    -0.05199247    -1.24253653
H      0.10475547     1.71595033    -0.79991801
H      0.59112242    -0.48069003    -0.79726440
H      0.52513962    -0.41678540     0.97055721
H     -1.41399942    -1.53851121     0.02345399
H     -2.18125551    -0.55478185     2.07550026
H     -1.94599758     1.08318304     1.47831291
H     -4.18906182    -0.87613657     0.77098329
H     -4.33385536     0.86030507     1.04258390
H     -4.23854905    -0.05325824    -1.58076715
H     -2.58059970     1.76212239    -2.30484650
H     -2.19069270     2.05778278    -0.54326152
      19
Molecule      18274 -1788.12839255   OCC1CCC2NC12
O     -0.06484225     1.41501467    -0.05166212
C      0.00265424    -0.00340017     0.03080046
C     -1.41931501    -0.54486828     0.01287199
C     -2.19853019    -0.20952542    -1.28654356
C     -3.22816848    -1.35101084    -1.46673482
C     -2.57744835    -2.54467594    -0.79187427
N     -1.15992706    -2.73162665    -1.17891920
C     -1.49787692    -2.06154473     0.10113856
H      0.83187614     1.75411110    -0.12320845
H      0.55727810    -0.43134464    -0.81781496
H      0.51260004    -0.31981659     0.95626940
H     -1.95215910    -0.12979851     0.87928005
H     -2.66232277     0.77727030    -1.24408728
H     -1.50241181    -0.20657481    -2.12886224
H     -4.16753081    -1.12222408    -0.94840373
H     -3.46894352    -1.53251797    -2.51915161
H     -3.16722700    -3.42258488    -0.54654398
H     -0.89046327    -3.69295571    -0.98558267
H     -1.25605470    -2.56444246     1.03284576
      18
Molecule      18275 -1726.66697761   OCC1CCC2OC12
O     -0.05921022     1.40538127    -0.04264501
C      0.00713217    -0.01273233     0.02177347
C     -1.41778111    -0.54845548     0.00755315
C     -2.20696188    -0.19628193    -1.28140988
C     -3.22659250    -1.34356045    -1.48099972
C     -2.56610579    -2.53537885    -0.81716523
O     -1.18610001    -2.70651169    -1.17631359
C     -1.49858632    -2.06403904     0.07143828
H      0.83774039     1.74609663    -0.10401648
H      0.55519994    -0.43058154    -0.83670156
H      0.52223589    -0.34415719     0.93850373
H     -1.94022179    -0.14844759     0.88778291
H     -2.67978734     0.78464337    -1.21780690
H     -1.51485987    -0.16842646    -2.12675749
H     -4.17282177    -1.13645734    -0.96536473
H     -3.46172650    -1.51994532    -2.53529291
H     -3.11442019    -3.45720558    -0.63805566
H     -1.18767656    -2.60520761     0.96254916
      19
Molecule      18276 -1783.81300993   OCC1CCN2CC12
O     -0.05348830     1.42485823    -0.04020729
C      0.03195544     0.00706154     0.00702376
C     -1.38579025    -0.54673551    -0.00520656
C     -2.18387875    -0.23272560    -1.29067288
C     -3.17508312    -1.41325161    -1.40119762
N     -2.58382745    -2.58036857    -0.71318631
C     -1.20481938    -2.86716337    -1.13040423
C     -1.46344528    -2.06578818     0.09690785
H      0.83962438     1.78113831    -0.03888923
H      0.58953240    -0.38860005    -0.85741924
H      0.55587509    -0.32855739     0.91672158
H     -1.91067368    -0.12151548     0.85993480
H     -2.68609631     0.73481323    -1.24192112
H     -1.51125849    -0.19330394    -2.15375556
H     -4.11246932    -1.18020283    -0.88420408
H     -3.42505241    -1.67153998    -2.43518188
H     -0.91506751    -3.91025934    -1.04202339
H     -0.80569641    -2.36646146    -2.00925549
H     -1.32638734    -2.52230392     1.07363069
      18
Molecule      18277 -1718.61101104   OCC1COC2CC12
O     -0.09371847     1.41977091    -0.10230761
C      0.02434313     0.00884769     0.03112500
C     -1.38317701    -0.56808858     0.04694954
C     -2.17619671    -0.25571990    -1.24693642
O     -3.08724513    -1.33662970    -1.44948511
C     -2.56019816    -2.47332127    -0.82000048
C     -1.14295776    -2.88291846    -1.12449949
C     -1.46836620    -2.08571222     0.13357760
H      0.79010103     1.79548554    -0.14890703
H      0.59178200    -0.42510736    -0.80758704
H      0.55094088    -0.26203779     0.95972557
H     -1.91275311    -0.14465564     0.90888584
H     -2.75422313     0.66837679    -1.18945088
H     -1.48884939    -0.16733563    -2.10111499
H     -3.32286402    -3.21252247    -0.60571802
H     -0.88858497    -3.92864736    -0.98866310
H     -0.62053957    -2.40250686    -1.94481786
H     -1.35648644    -2.56066105     1.10128864
      18
Molecule      18278 -1725.57009105   OCC1OCC2CC12
O      0.04650391     1.38959063    -0.12607547
C      0.07440484    -0.01760398     0.01561725
C     -1.33238320    -0.59718026     0.08762203
O     -2.00139438    -0.20423384    -1.11946420
C     -3.06717557    -1.11832041    -1.36865051
C     -2.59797442    -2.44890152    -0.80756663
C     -1.18932087    -2.84989724    -1.15724726
C     -1.46222284    -2.11010408     0.13079867
H     -0.55003698     1.56864213    -0.86225197
H      0.62082519    -0.49836731    -0.81041551
H      0.61124975    -0.23473690     0.94526083
H     -1.84884719    -0.15932472     0.95839812
H     -3.99102421    -0.79644819    -0.86195795
H     -3.24783340    -1.11929123    -2.44883140
H     -3.33551146    -3.20403043    -0.56330573
H     -0.93586840    -3.90092483    -1.07784005
H     -0.69050730    -2.32430440    -1.96508440
H     -1.33872615    -2.61541502     1.08107182
      17
Molecule      18279 -1599.91759498   OCC1OCC2NC12
O      0.11873170     1.32771756    -0.16961347
C      0.07993074    -0.07546902     0.00771074
C     -1.35479137    -0.58025340     0.11619198
O     -2.03277981    -0.14975228    -1.07371030
C     -3.01781824    -1.10301882    -1.46108332
C     -2.58164717    -2.41454844    -0.84318640
N     -1.16834340    -2.72765092    -1.13090642
C     -1.53567842    -2.08482356     0.15037135
H     -0.45742924     1.51144705    -0.92085213
H      0.57229053    -0.60868363    -0.81742669
H      0.62200662    -0.29376884     0.93454339
H     -1.83538975    -0.13611670     1.00325112
H     -4.01407938    -0.82558908    -1.08161811
H     -3.04984372    -1.12154535    -2.55530433
H     -3.29953164    -3.21384298    -0.69394117
H     -1.00637379    -3.71883598    -0.96932655
H     -1.42512824    -2.62457038     1.08446248
      16
Molecule      18280 -1537.36933364   OCC1OCC2OC12
O      0.11533530     1.32254386    -0.15386656
C      0.06931014    -0.08135231     0.00341687
C     -1.36808125    -0.57852892     0.11975488
O     -2.05656704    -0.13637035    -1.05974107
C     -3.02322700    -1.09924517    -1.46689230
C     -2.57405107    -2.40732891    -0.85490315
O     -1.19679436    -2.69903610    -1.10985181
C     -1.54721513    -2.08232627     0.13651512
H     -0.45694057     1.52343718    -0.90360189
H      0.54942942    -0.60576429    -0.83516691
H      0.62029735    -0.31785396     0.92013554
H     -1.83866229    -0.14655864     1.01812971
H     -4.02956536    -0.84462702    -1.09757747
H     -3.04539727    -1.11358448    -2.56152143
H     -3.24667022    -3.25704991    -0.77865217
H     -1.36352637    -2.66283284     1.03606041
      20
Molecule      18281 -1968.70428241   CC1C2CC=CCC12
C      0.16005429     1.66230009     0.08208888
C      0.07728172     0.15113015     0.04121220
C      1.24097315    -0.73252095    -0.35706175
C      2.61475559    -0.16233009    -0.67610472
C      3.35389654     0.41155491     0.50125447
C      2.90824044     0.40204108     1.75538349
C      1.59467505    -0.18409989     2.19451221
C      0.73296993    -0.74336570     1.07251795
H      1.13262534     2.01739351     0.43040779
H     -0.01312576     2.08879306    -0.91267640
H     -0.60404750     2.07618075     0.75014335
H     -0.88916029    -0.20908811    -0.30494755
H      0.97877242    -1.59508884    -0.96258543
H      3.23270885    -0.95853419    -1.11490593
H      2.54040525     0.60110121    -1.46532687
H      4.32467240     0.85136045     0.28294704
H      3.52149197     0.83421383     2.54319216
H      1.80099449    -0.98908367     2.91408620
H      1.03535197     0.56898789     2.77005027
H      0.15161169    -1.61274699     1.36514407
      17
Molecule      18282 -1669.26429391   CC1C2CN=COC12
C      0.13027216     1.59348036     0.06422563
C      0.05868213     0.08552222    -0.03319135
C      0.61523061    -0.68557913    -1.22273592
C      1.40431951     0.00799326    -2.32264750
N      2.73977243     0.47578787    -1.96542305
C      3.15791740     0.33541360    -0.78359900
O      2.54211295    -0.19295202     0.30629230
C      1.27678738    -0.78670624     0.12207128
H      1.02837758     1.99865105    -0.40725042
H     -0.73539381     2.05199680    -0.42510544
H      0.13113906     1.91517239     1.11084136
H     -0.84240993    -0.34367910     0.39849204
H      0.04536788    -1.55028458    -1.54784342
H      1.52425553    -0.68899028    -3.16032485
H      0.85238556     0.86553822    -2.73007719
H      4.15199697     0.67629343    -0.50115456
H      1.21582745    -1.69970939     0.70326672
      18
Molecule      18283 -1782.08986893   OC1C2CC=CCC12
O     -0.26443360     1.56118030     0.20588721
C     -0.08753728     0.18197855     0.06691306
C     -0.35641834    -0.79189872     1.18855478
C     -0.90092672    -0.28387623     2.51283762
C     -2.21994956     0.43427704     2.41209861
C     -2.99561113     0.44424593     1.32590586
C     -2.66899259    -0.26114769     0.03693241
C     -1.24413495    -0.78048722    -0.05455653
H     -1.03881950     1.71756034     0.76029389
H      0.78225069    -0.00151401    -0.55589067
H      0.34063304    -1.61971930     1.28213532
H     -1.02095918    -1.13150602     3.20234447
H     -0.16299909     0.37527249     2.99218105
H     -2.55110648     0.95472219     3.30789276
H     -3.94583864     0.97264767     1.35478798
H     -3.36746284    -1.10133791    -0.08357960
H     -2.87711530     0.41016890    -0.80852788
H     -1.11357885    -1.60102093    -0.75427377
      15
Molecule      18284 -1481.03843611   OC1C2CN=COC12
O     -0.21370685     1.46082347    -0.13140757
C     -0.07247642     0.08060798    -0.01235012
C     -1.34237335    -0.74183059     0.09817744
C     -2.69153704    -0.04756767     0.00218871
N     -3.10020360     0.37858721    -1.33175587
C     -2.28860558     0.31065326    -2.28950943
O     -0.99457580    -0.13651015    -2.31121370
C     -0.51746595    -0.78886183    -1.16002108
H      0.04840421     1.71111657    -1.02501558
H      0.79770250    -0.24163704     0.55711998
H     -1.30241101    -1.61863795     0.73590384
H     -3.46705373    -0.72330107     0.37761751
H     -2.71329604     0.83983853     0.64546090
H     -2.56301079     0.64486422    -3.28767814
H      0.04603794    -1.67478251    -1.42953879
      20
Molecule      18285 -1967.93872086   CC1C2CCC=CC12
C     -0.12627914     1.58005577     0.04612937
C     -0.00024613     0.07462929    -0.00844380
C      0.67551610    -0.66094318    -1.15154341
C      1.38086591     0.08805342    -2.28193840
C      2.91559246     0.09759443    -2.12828573
C      3.34372233     0.41651592    -0.71517851
C      2.60745065     0.08404818     0.34720865
C      1.32164100    -0.64624553     0.21734061
H      0.80559532     2.07897660    -0.23142000
H     -0.91603342     1.93848419    -0.62436999
H     -0.38136344     1.90715445     1.06021208
H     -0.86140143    -0.44544615     0.40486790
H      0.20531466    -1.59389917    -1.44656728
H      1.10887995    -0.36105181    -3.24279625
H      1.03193695     1.12539323    -2.32549805
H      3.32693728    -0.88086512    -2.41783733
H      3.35322733     0.81967665    -2.82714689
H      4.29665608     0.92183129    -0.57925355
H      2.95236467     0.32607486     1.35019272
H      1.25799356    -1.55686343     0.80891495
      17
Molecule      18286 -1669.72425835   CC1C2COC=NC12
C      0.06171506     1.60389532     0.05143101
C      0.07484363     0.09328913    -0.03002927
C      0.63752929    -0.67747670    -1.20233697
C      1.40341155    -0.00705311    -2.32158455
O      2.54201017     0.77033284    -1.89937983
C      3.07896444     0.53871949    -0.67864378
N      2.61104543    -0.11733597     0.29645783
C      1.33592801    -0.74439358     0.13600454
H      0.93753130     2.05852418    -0.41482921
H     -0.82547315     2.00437004    -0.45161798
H      0.02942468     1.93469513     1.09450283
H     -0.80447252    -0.36888816     0.41316436
H      0.08483459    -1.55144548    -1.53521647
H      1.77689916    -0.77631606    -3.00832432
H      0.78143610     0.68432609    -2.90048742
H      4.04012385     1.04285563    -0.60045528
H      1.23945363    -1.64755790     0.72934149
      18
Molecule      18287 -1776.51193726   CC1C2OCC=CC12
C     -0.05829772     1.56894774    -0.09365275
C      0.01572347     0.06512697     0.02484828
C      1.32104773    -0.67460560    -0.14329843
O      2.47150349     0.10109834    -0.33113020
C      3.37730788     0.11968197     0.76586279
C      2.70195502     0.40548819     2.08342624
C      1.42430031     0.07936810     2.27322058
C      0.67151965    -0.63962804     1.21542316
H      0.83747709     2.04335896     0.30981914
H     -0.15085870     1.86854526    -1.14306945
H     -0.92739746     1.96123897     0.44524382
H     -0.85156908    -0.46057533    -0.36773266
H      1.33158802    -1.60623341    -0.70724364
H      3.93627254    -0.83080129     0.82371666
H      4.10540015     0.90200528     0.52730798
H      3.29355602     0.88357897     2.85856111
H      0.91969539     0.29944292     3.21011707
H      0.17360415    -1.54678785     1.54871857
      18
Molecule      18288 -1781.49373493   OC1C2CCC=CC12
O     -0.04925968     1.43854875     0.08330622
C     -0.01602742     0.04546362     0.03506313
C     -1.30143840    -0.75758426     0.02485951
C     -2.62482282     0.00229717    -0.00330041
C     -3.23891042     0.12533021    -1.41218630
C     -2.21051748     0.45080204    -2.46906948
C     -0.93662063     0.05600590    -2.38086504
C     -0.42136522    -0.70612244    -1.21680359
H     -0.40655161     1.75428185    -0.75662069
H      0.82284935    -0.33878730     0.60716346
H     -1.29337937    -1.68814820     0.58315536
H     -3.34000295    -0.48071631     0.66888955
H     -2.45495354     1.01005447     0.39335858
H     -3.73881005    -0.81430008    -1.69063280
H     -4.02645829     0.88735413    -1.40754775
H     -2.54766277     0.99336572    -3.34889792
H     -0.23508695     0.28748326    -3.17942067
H      0.16979020    -1.58541664    -1.45863998
      15
Molecule      18289 -1481.69355600   OC1C2COC=NC12
O     -0.00711626     1.46823249    -0.21877080
C     -0.03507374     0.08616630    -0.09959868
C     -1.29317775    -0.70926961     0.09230936
C     -2.64001171    -0.03885729    -0.04574927
O     -2.67645615     0.91873305    -1.13063460
C     -2.04821559     0.52909787    -2.28565349
N     -1.08323772    -0.27698199    -2.40080644
C     -0.52471817    -0.84374138    -1.21901576
H     -0.87896348     1.78086873    -0.48641252
H      0.84767120    -0.25496372     0.43229325
H     -1.28134971    -1.53739643     0.79603745
H     -3.41696557    -0.79193493    -0.22792594
H     -2.91599863     0.53326509     0.84428844
H     -2.47682650     1.03528178    -3.14685472
H      0.05665125    -1.74052165    -1.40311260
      16
Molecule      18290 -1589.43379428   OC1C2OCC=CC12
O      0.09102938     1.40377471     0.09082400
C      0.00083701     0.02737349    -0.02066643
C     -0.49824374    -0.75458805     1.16682622
O     -0.87986525     0.07279126     2.23648226
C     -2.28572339     0.13143277     2.49116514
C     -3.09127725     0.40991383     1.24797425
C     -2.63779432     0.04168341     0.05103474
C     -1.35599187    -0.68834018    -0.07848378
H     -0.19392989     1.61169969     0.99260601
H      0.79704541    -0.39416287    -0.62698273
H     -0.02785770    -1.68528499     1.47615065
H     -2.61916927    -0.80346183     2.97057137
H     -2.41088054     0.93237655     3.22656984
H     -4.04229561     0.91878580     1.37022502
H     -3.19616950     0.26072581    -0.85427373
H     -1.37664846    -1.57745236    -0.70333710
      22
Molecule      18291 -2098.04276910   CC1C2CCCCC12
C     -0.38910086     1.46224023    -0.13009553
C     -0.05329731    -0.00709867     0.00116072
C      1.30559782    -0.60101556    -0.32492134
C      2.51076298     0.26646822    -0.68621513
C      3.41455501     0.55169378     0.52376258
C      2.61123063     1.16518659     1.67501031
C      1.51434978     0.20611728     2.18296077
C      0.79229843    -0.59768585     1.10631098
H      0.44061830     2.11896153     0.13783546
H     -0.67791875     1.70485522    -1.15956307
H     -1.23323853     1.72559786     0.51733415
H     -0.88678144    -0.64272689    -0.29117955
H      1.27848209    -1.55911078    -0.83544552
H      3.08863542    -0.23507601    -1.46918607
H      2.18742536     1.22152918    -1.11991062
H      3.87822576    -0.38508374     0.86187275
H      4.23175881     1.22111590     0.23182401
H      3.27323006     1.41858496     2.51071404
H      2.17456874     2.11419364     1.34071779
H      1.99404911    -0.51969880     2.85209845
H      0.79439611     0.75408654     2.80423619
H      0.43343061    -1.55518314     1.47514830
      20
Molecule      18292 -1905.68789900   CC1C2CCCOC12
C     -0.39271743     1.44397303     0.23277643
C     -0.04572604    -0.01736102     0.06508488
C      0.57912368    -0.58355621    -1.20452690
C      1.03626786     0.28237642    -2.37170353
C      2.55856329     0.46215318    -2.29322715
C      2.93729506     1.09664796    -0.96013501
O      2.44626626     0.41029696     0.19235699
C      1.38696117    -0.49557345     0.06835313
H      0.38780293     2.10343563    -0.15215409
H     -1.32844491     1.69465288    -0.27985609
H     -0.51869999     1.68523267     1.29350927
H     -0.74792856    -0.69115064     0.55060909
H      0.25160036    -1.58105924    -1.48164380
H      0.75200906    -0.18761635    -3.31744398
H      0.55189218     1.26606794    -2.35792373
H      3.05043638    -0.51248883    -2.39832328
H      2.92896365     1.10469854    -3.09974423
H      4.02612207     1.14269409    -0.84427032
H      2.56511615     2.13378384    -0.94185250
H      1.61560240    -1.41496437     0.60143502
      20
Molecule      18293 -1909.52072684   CC1C2CCOCC12
C     -0.21615528     1.53690519     0.10937396
C     -0.01707895     0.04012561    -0.00384002
C      0.66392174    -0.61960739    -1.18995714
C      1.30702243     0.20832854    -2.30099275
C      2.75052505     0.58126122    -1.95254347
O      2.83897002     1.13146166    -0.64800248
C      2.61265610     0.15460234     0.35792236
C      1.32381227    -0.62926745     0.17888199
H      0.66038984     2.09122150    -0.23021773
H     -1.08146131     1.86319676    -0.47956992
H     -0.40490984     1.82046683     1.15090883
H     -0.85284304    -0.53334196     0.39125432
H      0.22362247    -1.55621071    -1.51698664
H      1.30133192    -0.35951196    -3.23757538
H      0.73370382     1.12351358    -2.48785263
H      3.40030981    -0.30710719    -2.02693235
H      3.14075565     1.34316770    -2.63384157
H      3.45709710    -0.55626206     0.37084318
H      2.62391952     0.69955414     1.30826147
H      1.32651028    -1.57268253     0.71837743
      19
Molecule      18294 -1780.69993545   CC1C2COCCN12
C     -0.25879042     1.54009898     0.06614974
C     -0.02780315     0.04700113    -0.00785996
C      0.58586654    -0.62341257    -1.18714041
C      1.13244759     0.14317568    -2.38246334
O      2.06303229     1.15304285    -2.02924710
C      3.07076572     0.63212953    -1.17731625
C      2.49231236     0.27930464     0.19140008
N      1.30213637    -0.58076644     0.09949074
H      0.42109383     2.10061171    -0.57656413
H     -1.28546685     1.76452762    -0.24295341
H     -0.14485652     1.90150151     1.09520750
H     -0.77945628    -0.52636813     0.53541455
H      0.22958338    -1.61850870    -1.45529049
H      1.61477250    -0.57471078    -3.06727687
H      0.32859690     0.64058724    -2.93575094
H      3.52789189    -0.25810445    -1.64025301
H      3.84175487     1.40281753    -1.08793931
H      3.25068329    -0.25279691     0.77915331
H      2.25617522     1.20149054     0.73493506
      18
Molecule      18295 -1722.81720701   CC1C2COCOC12
C     -0.21317384     1.53231226     0.10619952
C     -0.00449639     0.03842460    -0.00847433
C      0.70317526    -0.60707471    -1.18667131
C      1.38022166     0.18783326    -2.28931750
O      2.36325030     1.09791466    -1.79697290
C      3.16741985     0.49898306    -0.81982530
O      2.45849258     0.25509022     0.37007336
C      1.35541133    -0.59173379     0.17943250
H      0.65010233     2.08482093    -0.26620134
H     -1.09354400     1.84576179    -0.46541844
H     -0.37582536     1.81838827     1.15074345
H     -0.82306566    -0.55749742     0.38891315
H      0.30698191    -1.55950520    -1.52637012
H      1.85886851    -0.51626664    -2.98909526
H      0.66809840     0.79418108    -2.85750306
H      3.59835206    -0.44170945    -1.20841945
H      3.95959825     1.20759770    -0.57145175
H      1.43710909    -1.51481299     0.74858902
      18
Molecule      18296 -1714.22283733   CC1C2OCCOC12
C     -0.36319629     1.47356649    -0.15921476
C     -0.05293775     0.00074457    -0.01165556
C      1.33183722    -0.55149232    -0.30984159
O      2.35403609     0.35392435    -0.61408170
C      3.26631247     0.46962449     0.47249580
C      2.55499847     1.05679911     1.67923694
O      1.40464721     0.30570407     2.06238190
C      0.82020819    -0.53323118     1.10653838
H      0.54929400     2.07211323    -0.18177852
H     -0.89821301     1.65975000    -1.09586635
H     -0.98910816     1.83110021     0.66457375
H     -0.86655937    -0.66604492    -0.28721549
H      1.42576054    -1.49966463    -0.83790125
H      3.70202652    -0.51157322     0.71316991
H      4.06846889     1.13740992     0.14609396
H      3.22381718     1.07934894     2.54738515
H      2.25804020     2.09053400     1.45127885
H      0.53135636    -1.47556011     1.56326324
      19
Molecule      18297 -1780.29393683   CN1C2CCOCC12
C     -0.27943597     1.45893775     0.25871930
N      0.01125956     0.04833775     0.03312421
C      0.50086834    -0.43465408    -1.25985865
C      0.85001358     0.50466954    -2.41215856
C      2.29007480     1.01409657    -2.30659600
O      2.56436974     1.51408545    -1.00875500
C      2.59179574     0.48686658    -0.03129405
C      1.38118949    -0.43221367    -0.04526012
H      0.43930497     2.16060842    -0.18129574
H     -1.27680699     1.67828929    -0.13698367
H     -0.31017934     1.63287921     1.33939259
H      0.03666791    -1.37188097    -1.56064048
H      0.72361833    -0.02685784    -3.36118468
H      0.15973577     1.35568529    -2.43649968
H      2.99621747     0.20367881    -2.55382619
H      2.47214182     1.84236826    -2.99753722
H      3.49046551    -0.13947073    -0.16890315
H      2.68938859     0.99570593     0.93418072
H      1.55946673    -1.36614212     0.48847441
      20
Molecule      18298 -1912.73734038   OC1C2CCCCC12
O      0.21429538     1.37845440     0.09670183
C      0.06157968    -0.01295055     0.03903867
C     -0.45776511    -0.69411102     1.27895595
C     -0.85688847     0.13784809     2.49678242
C     -2.34394303     0.52532240     2.49466914
C     -2.74130544     1.17600521     1.16534430
C     -2.59029645     0.18648160    -0.00596430
C     -1.31090221    -0.63869967     0.01681509
H     -0.05467991     1.74299849    -0.75262851
H      0.85249356    -0.52072407    -0.51355128
H      0.00062084    -1.65201244     1.50369935
H     -0.62169937    -0.42588329     3.40490526
H     -0.25243783     1.05125153     2.52776170
H     -2.95931799    -0.37004905     2.65982952
H     -2.54927274     1.20655379     3.32806994
H     -3.77911630     1.52556289     1.20397401
H     -2.11084474     2.05518635     0.99770053
H     -3.43276764    -0.51642239     0.02772023
H     -2.68364704     0.71781208    -0.96311895
H     -1.37736970    -1.56228257    -0.55301635
      18
Molecule      18299 -1720.81796185   OC1C2CCCOC12
O      0.33815765     1.08715432     0.61487370
C      0.09389494    -0.20446575     0.16151944
C     -1.32727839    -0.69319769    -0.05459287
C     -2.50325794     0.25845122     0.08307682
C     -3.10755798     0.50067723    -1.31131591
C     -2.04914135     1.05487245    -2.28988874
O     -0.69568101     0.85363547    -1.85340514
C     -0.43033114    -0.37496680    -1.23919792
H      0.18332770     1.66267459    -0.14812505
H      0.81950984    -0.92256083     0.53202405
H     -1.51789553    -1.74270464     0.14864116
H     -3.25926307    -0.15985582     0.75280411
H     -2.16789211     1.19990676     0.53078965
H     -3.50079464    -0.45056953    -1.68663081
H     -3.95304120     1.19463611    -1.26469947
H     -2.17585937     0.61706905    -3.28951208
H     -2.14070836     2.14046202    -2.39067635
H     -0.05385951    -1.15112260    -1.90333304
      18
Molecule      18300 -1724.15380218   OC1C2CCOCC12
O      0.08656060     1.38839152     0.07908131
C      0.00856897    -0.00269856     0.01599386
C     -1.32737937    -0.71957409     0.03924111
C     -2.59585766     0.12925324     0.06386662
C     -2.96448425     0.64419554    -1.32950513
O     -1.81786133     1.15392068    -2.01018050
C     -0.93841767     0.10086577    -2.40519849
C     -0.46051661    -0.71665492    -1.22195610
H     -0.52288085     1.74672871    -0.58283430
H      0.82201532    -0.44513786     0.58203292
H     -1.37010692    -1.64796882     0.59954227
H     -3.43261947    -0.45148691     0.46411075
H     -2.44828134     0.98389090     0.73572465
H     -3.41250858    -0.15931500    -1.93463751
H     -3.67968637     1.46952745    -1.27611734
H     -1.45028873    -0.54678108    -3.13481349
H     -0.10118988     0.58942156    -2.91503923
H      0.03710878    -1.64314643    -1.49466801
      16
Molecule      18301 -1535.56587142   OC1C2COCOC12
O      0.12292511     1.35527445     0.14778534
C      0.00903624    -0.02487771     0.05207347
C     -1.35358189    -0.68965659     0.01017756
C     -2.62790215     0.13557683     0.00992863
O     -2.67389375     1.08883141    -1.05563389
C     -2.23117420     0.54038425    -2.25909524
O     -0.83929251     0.29354368    -2.22923443
C     -0.48130516    -0.63567247    -1.23644442
H     -0.21062580     1.71913077    -0.68452206
H      0.80039910    -0.53735452     0.59085945
H     -1.44522480    -1.65649915     0.49604980
H     -3.49600788    -0.53663816    -0.06994249
H     -2.72525279     0.71759682     0.93033079
H     -2.77222023    -0.39372596    -2.48856831
H     -2.39759016     1.28363417    -3.04073399
H     -0.02831855    -1.53809125    -1.63814499
      17
Molecule      18302 -1593.30866525   OC1C2NCCOC12
O      0.10666808     1.32048294     0.23550625
C      0.08086901    -0.05291716     0.03366225
C     -1.30754128    -0.70007724    -0.01676031
N     -2.38266882     0.26769099     0.03858889
C     -2.97785665     0.53017139    -1.27518432
C     -1.88254025     1.05544415    -2.19716728
O     -0.82837279     0.11603992    -2.37519211
C     -0.44916268    -0.63469648    -1.26221824
H     -0.81422870     1.55254971     0.45571129
H      0.89216407    -0.58239149     0.52793103
H     -1.49101471    -1.66329303     0.45229374
H     -3.07650878     0.00543101     0.72471292
H     -3.43450128    -0.36739382    -1.72356673
H     -3.75518381     1.29373664    -1.16885364
H     -2.28483812     1.24408426    -3.19704031
H     -1.48612699     1.99709977    -1.79621223
H      0.00427540    -1.56574352    -1.58984733
      16
Molecule      18303 -1526.12059890   OC1C2OCCOC12
O      0.20599658     1.33772449    -0.06280887
C      0.03934880    -0.04435285    -0.06066237
C     -0.47844911    -0.67384684     1.22598568
O     -0.76558843     0.26433513     2.23062787
C     -2.16616588     0.53229241     2.33311719
C     -2.70335860     1.05451184     1.01101433
O     -2.52702437     0.10956229    -0.03974101
C     -1.35415459    -0.64418251    -0.00710636
H      0.23164218     1.60641288     0.86679787
H      0.79422868    -0.58004160    -0.63234140
H     -0.07111551    -1.60660878     1.60938126
H     -2.70067634    -0.38059138     2.63147409
H     -2.28034704     1.28325587     3.11942954
H     -3.78101779     1.23302479     1.08337059
H     -2.20673778     1.99909550     0.75551995
H     -1.50118703    -1.58178431    -0.53476423
      16
Molecule      18304 -1672.51855802   O=C1C=CC2CCC12
O     -0.04564555     0.05223294     0.36888165
C     -0.06060777     1.22134772     0.05715061
C     -1.25714263     2.06472020    -0.20116271
C     -0.89654013     3.31433603    -0.52407986
C      0.59238893     3.51250633    -0.54173921
C      1.19980357     4.17522158     0.74357437
C      1.67236582     2.77728842     1.22792410
C      1.15507567     2.13424626    -0.10516865
H     -2.26516710     1.67947030    -0.11197647
H     -1.58537416     4.12877371    -0.72840749
H      0.94355523     3.93890922    -1.48520787
H      2.02001840     4.86102362     0.52092442
H      0.48300421     4.69098846     1.38659044
H      2.74996352     2.68591177     1.37309670
H      1.17492396     2.40037213     2.12415201
H      1.92676486     1.67026086    -0.71962167
      15
Molecule      18305 -1557.47159948   O=C1C=CC2CCN12
O     -0.04850245     0.03753000     0.44098828
C     -0.08455887     1.20061723     0.10778157
C     -1.28465835     2.05766402    -0.14060718
C     -0.92776592     3.34707449    -0.13876426
C      0.56271379     3.45053586    -0.03312267
C      1.30763709     3.69007997     1.32845261
C      1.91801135     2.27428286     1.15094237
N      1.02665690     2.04889061    -0.02414736
H     -2.27919038     1.64177019    -0.22520188
H     -1.58041669     4.20379947    -0.25710330
H      0.98834602     4.04082609    -0.85394723
H      2.00557309     4.52808959     1.34214692
H      0.62657169     3.76751052     2.17732382
H      2.97478237     2.26197634     0.87277963
H      1.74698754     1.55200749     1.95242877
      14
Molecule      18306 -1479.72631381   O=C1C=CC2COC12
O      0.02168382     0.05205219     0.31426441
C     -0.03648686     1.22929966     0.05387206
C     -1.24992526     2.06891727    -0.10827871
C     -0.92115057     3.32518549    -0.44134829
C      0.56405932     3.54387951    -0.52354607
C      1.24205566     4.02726266     0.78807870
O      1.64838657     2.68547808     1.11722350
C      1.16364211     2.17385922    -0.15280271
H     -2.24886747     1.67487043     0.02894124
H     -1.62944597     4.12956016    -0.61224814
H      0.88812936     4.04141915    -1.43874847
H      2.10709564     4.68220503     0.62786214
H      0.58624290     4.46422427     1.54922516
H      1.96058974     1.73420654    -0.75876412
      14
Molecule      18307 -1482.05374643   O=C1C=CC2OCC12
O     -0.03842018     0.01921463     0.27697047
C     -0.05483275     1.20297910     0.03524155
C     -1.25412999     2.05631964    -0.19146244
C     -0.90243703     3.32352473    -0.44271117
C      0.59431662     3.50918917    -0.44013067
O      1.07574909     4.10025084     0.79785490
C      1.60215328     2.83009973     1.23772645
C      1.15812061     2.12627865    -0.07354628
H     -2.25952757     1.65982410    -0.12141947
H     -1.58373669     4.15363166    -0.59426316
H      0.97941066     4.04191190    -1.31541316
H      2.68659660     2.87397806     1.38217748
H      1.12688042     2.47360453     2.15883492
H      1.95861457     1.69584262    -0.67267447
      15
Molecule      18308 -1503.15437984   O=C1C=C[NH+]2CC[C-]12
O     -0.17169443     0.10014633     0.45737516
C     -0.06613474     1.27928261     0.13146109
C     -1.25413782     2.19055005    -0.14433628
C     -0.88841315     3.47135823    -0.15490683
N      0.56403761     3.53745861    -0.02707161
H      0.96240932     4.11065336    -0.77236692
C      1.29889951     3.75762330     1.30493053
C      2.04688453     2.42062903     1.15101141
C      1.09261002     2.10275155    -0.00435055
H     -2.26912415     1.82467414    -0.23042980
H     -1.43962885     4.38608132    -0.32377650
H      1.86125964     4.69565829     1.30220928
H      0.55171544     3.76395467     2.09781267
H      3.10465372     2.53348948     0.88730270
H      1.97068394     1.75194488     2.01247464
      15
Molecule      18309 -1492.71513231   N=C1CN=C2CCN12
N      0.09318783     1.37957067     0.02094217
C      0.08122136     0.11283583     0.07698863
C      1.19529428    -0.97698279    -0.02051931
N      0.59972571    -2.27827338     0.38662131
C     -0.63150983    -1.98167629     0.50676629
C     -2.00127168    -2.39257663     1.03208250
C     -2.35727046    -0.86028162     0.90339580
N     -1.03946275    -0.68785195     0.25342863
H      1.04467803     1.72272835    -0.10759613
H      1.57521719    -1.03373176    -1.04767770
H      2.04142368    -0.72996242     0.62889588
H     -2.57247461    -3.04517349     0.36966801
H     -2.00653714    -2.80159598     2.04292059
H     -3.20332893    -0.60809834     0.26157395
H     -2.44202734    -0.33415555     1.85798890
      16
Molecule      18310 -1657.29957086   O=C1CC=C2CCC12
O     -0.12601470    -0.00924862    -0.06906074
C     -0.05924422     1.18797081    -0.03801751
C     -1.26464030     2.17284762     0.06246876
C     -0.63679511     3.41609497     0.66433583
C      0.68678045     3.37007784     0.51336442
C      1.98378456     3.68543748     1.22220327
C      2.30683774     2.14908045     1.05981649
C      1.19587754     2.07599505    -0.04932948
H     -1.68681154     2.31677202    -0.94248665
H     -2.06289154     1.74029616     0.67504896
H     -1.19655571     4.12919039     1.25855344
H      2.67369012     4.29310743     0.62731758
H      1.92608863     4.09971860     2.23156383
H      3.32190685     1.89036959     0.75330345
H      2.03654868     1.57751260     1.94992298
H      1.62300064     2.10520232    -1.05870050
      15
Molecule      18311 -1552.88011269   O=C1CC=C2CCN12
O     -0.18100039    -0.08108132     0.00433630
C     -0.12812907     1.11974315     0.12004379
C     -1.26864024     2.17115267    -0.06909282
C     -0.63683485     3.52986217     0.20300502
C      0.63952396     3.27299279     0.49329720
C      2.06980613     3.63581986     0.87572487
C      2.36567415     2.08826960     0.81517784
N      0.94820425     1.91404010     0.45131903
H     -1.67067793     2.07184700    -1.08416930
H     -2.08791723     1.92530043     0.61661784
H     -1.14596451     4.47956537     0.16064955
H      2.61094927     4.23494595     0.14107122
H      2.18826778     4.08694578     1.86261182
H      3.06416456     1.77166915     0.03649929
H      2.63854027     1.62280236     1.76563527
      15
Molecule      18312 -1526.59625107   O=C1CC=C2CNC12
O     -0.10023340    -0.00527665     0.05866323
C     -0.04912122     1.18957325     0.01688593
C     -1.26506076     2.17297966     0.06222926
C     -0.65359402     3.41946361     0.67656852
C      0.66848868     3.38650158     0.52096473
C      1.98632363     3.61843456     1.22444958
N      2.25932370     2.14832677     1.00238751
C      1.19369220     2.11000751    -0.04992681
H     -1.64841132     2.30856459    -0.95877334
H     -2.08404856     1.74924860     0.65199426
H     -1.22156927     4.11713223     1.28080117
H      2.67911561     4.27437815     0.67973079
H      1.95225311     3.92355529     2.27466562
H      3.18924065     1.96123565     0.63970540
H      1.57537561     2.13325549    -1.08155760
      14
Molecule      18313 -1459.12580546   O=C1CC=C2COC12
O     -0.06643656     0.01427492     0.19498877
C     -0.03526539     1.20060887     0.05582998
C     -1.26171853     2.17602747     0.04141658
C     -0.66584381     3.42198273     0.67411776
C      0.65689047     3.40109829     0.51619148
C      1.97346282     3.56790512     1.23264748
O      2.29130991     2.17882595     0.88192779
C      1.19056993     2.14417761    -0.07382170
H     -1.60680007     2.30703363    -0.99296503
H     -2.09721907     1.75324835     0.60695310
H     -1.23748568     4.09681628     1.29993645
H      2.69577975     4.25361555     0.77293109
H      1.93757033     3.73512047     2.31383058
H      1.56630894     2.13507879    -1.10678907
      14
Molecule      18314 -1441.96718654   O=C1CN=C2CCN12
O     -0.23348525    -0.10370351     0.01955879
C     -0.13694893     1.09127674     0.11569357
C     -1.21130373     2.20704797    -0.11256475
N     -0.58929124     3.53102378     0.13456053
C      0.60198507     3.20977391     0.44112046
C      1.99838805     3.66543574     0.84925056
C      2.36044834     2.12888519     0.85767360
N      0.95709494     1.87587762     0.46025382
H     -1.59379694     2.14378444    -1.13663547
H     -2.05809138     2.04474435     0.56239995
H      2.52605547     4.26216518     0.10383224
H      2.05672941     4.15996474     1.81998429
H      3.08999062     1.81285762     0.10919840
H      2.62033765     1.71166770     1.83270558
      14
Molecule      18315 -1422.14980999   O=C1CN=C2NCC12
O     -0.22050747    -0.03558013     0.16919970
C     -0.07377719     1.14762018     0.07365575
C     -1.19311496     2.24552081     0.06783244
N     -0.56291545     3.46327589     0.61900139
C      0.68428532     3.27754691     0.44820065
N      1.88226866     3.69639071     1.02414561
C      2.37488866     2.27076952     0.95784184
C      1.22074215     1.98003469    -0.06141469
H     -1.57015009     2.37953473    -0.95607797
H     -2.03894092     1.93299495     0.68735059
H      1.85614282     4.19566636     1.90729690
H      3.39208334     2.17544961     0.57528356
H      2.26879944     1.73557106     1.90604508
H      1.56586682     1.94748138    -1.09793216
      13
Molecule      18316 -1353.28441083   O=C1CN=C2OCC12
O     -0.22453570    -0.06359396     0.01974097
C     -0.08737910     1.12237800     0.02531862
C     -1.21710613     2.21455665     0.04334494
N     -0.63557761     3.38843719     0.73472428
C      0.61068316     3.20798647     0.62494838
O      1.69931312     3.60495642     1.35062039
C      2.30317735     2.27356120     1.08231546
C      1.19928778     1.98666748     0.02225133
H     -1.53195672     2.43389576    -0.98611260
H     -2.09443993     1.85039997     0.58503734
H      3.31949188     2.37426367     0.70137067
H      2.27008436     1.66533301     1.98812688
H      1.56875507     2.06997645    -1.00326772
      15
Molecule      18317 -1549.98478400   O=C1NC=C2CCC12
O     -0.15234605    -0.03335703    -0.34032410
C     -0.03451822     1.13979972    -0.07453571
N     -1.08708588     2.02541395     0.16748186
C     -0.64125403     3.31964702     0.49446988
C      0.67470670     3.41356703     0.25988210
C      1.89779217     3.83281856     1.04680302
C      2.17912107     2.29001521     1.15690965
C      1.20698530     2.03734894    -0.06000771
H     -2.04817016     1.72714161     0.12925074
H     -1.31102141     4.00284482     0.99964247
H      2.66130240     4.34055716     0.44910669
H      1.74271555     4.38718930     1.97484533
H      3.20956510     1.96008376     1.01062462
H      1.78597931     1.87441395     2.08611189
H      1.76306608     1.90446875    -0.99165482
      14
Molecule      18318 -1418.73176592   O=C1NC=C2CNC12
O     -0.13518884    -0.02983142    -0.25510267
C     -0.03243505     1.15084501    -0.03404736
N     -1.09631469     2.04016745     0.15728630
C     -0.65845714     3.33334696     0.48208929
C      0.65332976     3.44730827     0.22980407
C      1.87798275     3.77512036     1.05925184
N      2.10887721     2.28553105     1.12043057
C      1.20481795     2.07652363    -0.06213952
H     -2.05403775     1.72812188     0.16112154
H     -1.33282028     4.01282218     0.98664548
H      2.66599396     4.31574412     0.51808555
H      1.72019159     4.24666573     2.03346341
H      3.06897715     2.01993176     0.91796874
H      1.74011978     1.91435509    -1.00557965
      13
Molecule      18319 -1350.67334393   O=C1NC=C2COC12
O     -0.11642666    -0.02946746    -0.18131998
C     -0.02678877     1.15652132     0.00421143
N     -1.09723495     2.04608346     0.15559009
C     -0.66813704     3.34573556     0.45747126
C      0.64586083     3.46210502     0.21088995
C      1.84910440     3.73374013     1.08484932
O      2.11366448     2.29130832     1.07227672
C      1.20702689     2.09516413    -0.05747812
H     -2.05408664     1.73090013     0.14346023
H     -1.34337852     4.02831275     0.95664475
H      2.67840757     4.27792990     0.61740121
H      1.67048508     4.11734028     2.09381796
H      1.77085438     1.88521871    -0.97374959
      17
Molecule      18320 -1678.59849726   N=C1OCC2CCC12
N     -0.04145613     1.27693271     0.15494255
C     -0.00726138     0.02645587    -0.01846188
O      1.13830075    -0.68857343    -0.25059626
C      0.84697237    -2.06229173    -0.56311473
C     -0.57380136    -2.30979918    -0.06819413
C     -0.78075369    -2.48010342     1.46744073
C     -1.69043019    -1.21878238     1.47346009
C     -1.20725953    -0.89414809     0.03127315
H      0.89535229     1.67634804     0.07465379
H      0.93580359    -2.20145254    -1.64805300
H      1.59977339    -2.68359891    -0.06847848
H     -1.11079989    -3.04064003    -0.67364516
H     -1.24151478    -3.41583917     1.78995030
H      0.14705431    -2.34200050     2.03024711
H     -2.75305039    -1.47147715     1.49310710
H     -1.49573814    -0.45417348     2.22726680
H     -1.96399780    -0.58061761    -0.68871620
      15
Molecule      18321 -1486.21476172   N=C1OCC2COC12
N     -0.04003438     1.17119253     0.30295558
C     -0.01407059    -0.06422439     0.05341774
O      1.11264518    -0.84208644     0.02501079
C      0.86098805    -2.09376751    -0.63789879
C     -0.65568291    -2.30011841    -0.62994867
C     -1.28410572    -2.79104001     0.69018480
O     -1.78034513    -1.47105647     1.00188058
C     -1.22851261    -0.92611103    -0.21893865
H      0.90285087     1.52535993     0.47738153
H      1.25362013    -2.03316403    -1.65999873
H      1.40859032    -2.87309450    -0.10029438
H     -1.02880666    -2.76710126    -1.54005325
H     -2.10118005    -3.51332517     0.58086059
H     -0.57739477    -3.15809962     1.44516742
H     -1.98012073    -0.41710889    -0.82492570
      15
Molecule      18322 -1490.04696205   N=C1OCC2OCC12
N     -0.01291639     1.26094631    -0.04122910
C      0.00569391     0.00772001     0.10585872
O      1.11236265    -0.72115690     0.44810731
C      0.87114276    -2.13309356     0.33678645
C     -0.64130791    -2.30584002     0.26650039
O     -1.27384263    -2.32750451     1.56224674
C     -1.97860465    -1.09481722     1.28754623
C     -1.19399276    -0.89860219    -0.03007536
H      0.91685673     1.65546183     0.11205446
H      1.36187728    -2.50658089    -0.57041512
H      1.29696605    -2.62969842     1.21225831
H     -0.95363769    -3.14920080    -0.35705679
H     -3.05220055    -1.26581813     1.14566765
H     -1.82496074    -0.33949745     2.06415564
H     -1.76835041    -0.70027829    -0.93210657
      18
Molecule      18323 -1800.38804504   O=C1CCC2CCC12
O     -0.14939179     0.13706470     0.34188874
C     -0.09197333     1.31272583     0.08494330
C     -1.29139430     2.26558026    -0.02273018
C     -0.79775209     3.43917285    -0.88617644
C      0.71943362     3.52098926    -0.62527956
C      1.17058575     4.08172404     0.75872723
C      1.82672861     2.71443774     1.09911646
C      1.18798421     2.10063893    -0.18850936
H     -2.16878090     1.74351590    -0.40967428
H     -1.54038972     2.59222920     0.99600827
H     -0.97688444     3.21827326    -1.94487845
H     -1.30752413     4.38143049    -0.66262566
H      1.26122796     3.96131723    -1.46411552
H      1.84992262     4.93606055     0.72321095
H      0.33479737     4.34625059     1.41342523
H      2.91703490     2.73510476     1.04065244
H      1.54562585     2.24719084     2.04638864
H      1.85779234     1.52289491    -0.82771473
      17
Molecule      18324 -1689.09233811   O=C1CCC2CCN12
O     -0.14586356     0.01958407     0.51960434
C     -0.11608060     1.15007518     0.09093766
C     -1.27158835     1.95908839    -0.52835545
C     -0.97466146     3.40425178    -0.06846147
C      0.56795218     3.42154999     0.02394514
C      1.31960214     3.70301087     1.36042735
C      1.82477749     2.22938746     1.30957527
N      0.97017666     2.00297684     0.12171754
H     -1.23999729     1.87012268    -1.62023250
H     -2.22766805     1.56104109    -0.18721800
H     -1.36903151     4.16533871    -0.74513597
H     -1.41367825     3.57947682     0.91993266
H      1.01934304     3.92397600    -0.83937775
H      2.08955111     4.47525226     1.32411616
H      0.64829256     3.90526885     2.19863378
H      2.89053223     2.11895024     1.09134541
H      1.56234060     1.57892140     2.14805195
      16
Molecule      18325 -1609.09743100   O=C1CCC2COC12
O     -0.07438104     0.07894897    -0.26113215
C     -0.02938106     1.26510403    -0.06947563
C     -1.19021158     2.18341474     0.31977113
C     -0.83869701     3.53357127    -0.33751165
C      0.70403007     3.60424961    -0.35201604
C      1.38450670     3.82856407     1.01360258
O      1.75162121     2.43245953     1.11515085
C      1.21816995     2.15149394    -0.20438271
H     -2.14834805     1.76095330     0.01373858
H     -1.19844004     2.26519903     1.41404201
H     -1.21193149     3.54852120    -1.36735638
H     -1.28313323     4.38999125     0.17799072
H      1.09635447     4.20285571    -1.17374602
H      2.27128743     4.47331983     0.99715169
H      0.72883380     4.14481353     1.83486903
H      1.96886062     1.74201017    -0.88528667
      16
Molecule      18326 -1613.33311992   O=C1CCC2OCC12
O      0.06101839    -0.01510934    -0.31880064
C      0.00781720     1.17517805    -0.14847387
C     -1.26863178     2.02088958    -0.04377108
C     -0.83992226     3.43840388    -0.45919866
C      0.63353702     3.53658679    -0.05391300
O      0.80505485     3.68861190     1.37822153
C      1.54003148     2.45227948     1.46569661
C      1.21373621     2.10461436    -0.00756963
H     -2.07275838     1.58577347    -0.63941728
H     -1.59015302     2.00228456     1.00524241
H     -0.91803993     3.55983165    -1.54629207
H     -1.43006865     4.23040288     0.00880671
H      1.19206660     4.30052256    -0.60488700
H      2.60855194     2.62130722     1.64816469
H      1.14567167     1.78213893     2.23832176
H      2.04431275     1.80836862    -0.64636393
      17
Molecule      18327 -1672.37862340   O=C1CCN2CCC12
O     -0.15909227     0.21713409     0.55169909
C     -0.11060933     1.35317799     0.15802053
C     -1.30309210     2.28228122    -0.11449263
C     -0.69068538     3.46248449    -0.89735446
N      0.74455627     3.50008036    -0.56605233
C      1.11585990     4.03957493     0.77331541
C      1.88918539     2.73355819     1.08545348
C      1.16973679     2.14062512    -0.15368006
H     -2.09912666     1.74669219    -0.63627335
H     -1.70972199     2.59367011     0.85562575
H     -0.79936756     3.30110677    -1.97632519
H     -1.15187697     4.42589358    -0.66465716
H      1.69656627     4.96562808     0.72725779
H      0.25807285     4.20203611     1.44121070
H      2.96699089     2.81985982     0.94248424
H      1.69122461     2.24708188     2.04153404
H      1.78120098     1.58497750    -0.87336226
      16
Molecule      18328 -1546.30004840   O=C1CNC2CNC12
O     -0.04225307     0.10250805    -0.41359202
C      0.00124532     1.25900698    -0.08569288
C     -1.16754293     2.11503285     0.43225197
N     -0.82404608     3.51993286     0.15363261
C      0.63600640     3.62065699     0.00071077
C      1.44193546     3.77278190     1.31871286
N      1.72377148     2.31604672     1.30433165
C      1.22161455     2.18224282    -0.09014740
H     -2.10998360     1.82180753    -0.03461054
H     -1.26603182     1.94323780     1.51217769
H     -1.26440948     3.80154364    -0.71360398
H      0.88572208     4.33431767    -0.78394669
H      2.32822492     4.41023435     1.20183305
H      0.86990223     4.11188764     2.18854101
H      2.68713636     2.03943313     1.44382708
H      1.95189440     1.94039491    -0.86637646
      15
Molecule      18329 -1481.88682892   O=C1CNC2COC12
O     -0.05184631     0.07399940     0.13397114
C     -0.02998945     1.26943658     0.01204282
C     -1.23466584     2.22524812     0.04583698
N     -0.83593899     3.43435060    -0.69416951
C      0.62818001     3.52384504    -0.63502255
C      1.19522273     4.01407222     0.71412254
O      1.65693327     2.68222743     1.05419579
C      1.20750772     2.14972511    -0.21646951
H     -2.12511284     1.75722995    -0.37755029
H     -1.45947085     2.46691719     1.09382796
H     -1.12173215     3.34054323    -1.66207544
H      1.02262735     4.01298325    -1.52473871
H      2.03101029     4.72033164     0.65004765
H      0.44683232     4.39345679     1.41853007
H      2.00204262     1.65686637    -0.78190030
      16
Molecule      18330 -1609.91256580   O=C1COC2CCC12
O     -0.14488741     0.09426185     0.33546432
C     -0.05784096     1.28054614     0.15861311
C     -1.23248079     2.26973032     0.14660861
O     -0.72254116     3.52866269    -0.24752953
C      0.69157287     3.54151562    -0.08354493
C      1.24826832     3.75022377     1.35859437
C      2.00477507     2.39489080     1.24402151
C      1.21548427     2.08937033    -0.06654508
H     -2.00690921     1.94751046    -0.55747905
H     -1.68454504     2.29716371     1.15094968
H      1.10059199     4.22169663    -0.83238520
H      1.86138630     4.63990326     1.51436330
H      0.45050123     3.74612944     2.10582110
H      3.07229478     2.51705549     1.05081448
H      1.88063842     1.67725470     2.05779419
H      1.77517250     1.69116987    -0.91487039
      15
Molecule      18331 -1481.74563929   O=C1COC2CNC12
O     -0.01194812     0.02826192    -0.04622989
C      0.00223216     1.22923487    -0.02550211
C     -1.20729713     2.15525185     0.13660560
O     -0.81121299     3.44263051    -0.31374496
C      0.60625594     3.55296328    -0.39402573
C      1.32080727     4.02430130     0.89784249
N      1.58707234     2.60534785     1.24174996
C      1.21036457     2.15758144    -0.12688148
H     -2.05262938     1.80187449    -0.46177908
H     -1.51303033     2.16999794     1.19311848
H      0.85223320     4.08500092    -1.31398053
H      2.21857570     4.61879565     0.68275718
H      0.69898151     4.55910878     1.62271910
H      2.52933031     2.37415674     1.52968981
H      2.00589359     1.78202846    -0.77455839
      14
Molecule      18332 -1416.69989026   O=C1COC2COC12
O     -0.03021775     0.07314155     0.22402691
C     -0.01820614     1.25755565     0.03052897
C     -1.22941767     2.19316235    -0.02616355
O     -0.80464214     3.36176871    -0.71465576
C      0.60647806     3.49939152    -0.62647186
C      1.15941313     4.02966114     0.71288185
O      1.62608072     2.70615047     1.08256668
C      1.20676269     2.15248138    -0.18994595
H     -2.06011209     1.73554970    -0.56954888
H     -1.56776919     2.41672977     0.99770765
H      0.95465563     3.98657462    -1.53696249
H      1.99296197     4.73680139     0.63214869
H      0.40622181     4.42150065     1.40484084
H      2.01695891     1.67326810    -0.74353190
      17
Molecule      18333 -1695.37245288   O=C1NCC2CCC12
O     -0.15310464     0.16013253     0.62839531
C     -0.08247606     1.31088379     0.25339505
N     -1.14161322     2.17064239     0.10785261
C     -0.83663132     3.48065441    -0.44209516
C      0.69567481     3.54346815    -0.32307796
C      1.28480068     3.89470990     1.07732545
C      2.02688207     2.52743916     1.10166540
C      1.18416421     2.08143302    -0.12392679
H     -2.08086760     1.83488877     0.25160220
H     -1.17006291     3.56746189    -1.48597490
H     -1.32325975     4.27966496     0.13066824
H      1.15352921     4.09877975    -1.14209303
H      1.90993193     4.78881316     1.12479767
H      0.51082233     3.97550694     1.84602916
H      3.08713385     2.62149953     0.85531936
H      1.93081940     1.91464185     2.00053178
H      1.70577944     1.56086057    -0.92940452
      16
Molecule      18334 -1575.15920888   O=C1NCC2CCN12
O     -0.13644162     0.20626864     0.77545612
C     -0.10343431     1.28234345     0.22326664
N     -1.18636922     2.05363427    -0.14602540
C     -0.86218718     3.43026594    -0.47020756
C      0.68442821     3.40612011    -0.39588321
C      1.43362486     3.82471510     0.89887514
C      1.98342520     2.37017233     0.95086963
N      1.05786432     1.98692828    -0.15427760
H     -2.11159381     1.73960281     0.09104276
H     -1.21252367     3.70573488    -1.47176173
H     -1.29431720     4.14429881     0.24457092
H      1.13736214     3.80763818    -1.30618870
H      2.16526598     4.62894260     0.80105095
H      0.75655203     4.05610300     1.72599897
H      3.02973787     2.27480734     0.64920595
H      1.81943441     1.79673779     1.86597024
      15
Molecule      18335 -1502.62350683   O=C1NCC2COC12
O      0.01121337     0.05142296     0.28298453
C      0.00794380     1.24874586     0.11026664
N     -1.07906550     2.07978320     0.20261604
C     -0.88013602     3.45791630    -0.21450582
C      0.65117890     3.57752284    -0.32229171
C      1.43604413     3.81050205     0.98711234
O      1.97031902     2.46785513     0.96856583
C      1.21320208     2.14468514    -0.21864238
H     -1.99116430     1.69065729     0.38438105
H     -1.36408774     3.65928919    -1.17963359
H     -1.29396984     4.16356715     0.51619223
H      0.96810267     4.18821027    -1.16602272
H      2.23281042     4.56101219     0.93668594
H      0.81951498     3.99889632     1.87554042
H      1.83641335     1.71843630    -1.00880992
      15
Molecule      18336 -1507.00540545   O=C1NCC2OCC12
O     -0.06175382     0.02645142     0.29147443
C     -0.04386975     1.22327180     0.10430399
N     -1.13525435     2.04921398     0.05681300
C     -0.88058304     3.44521488    -0.25054987
C      0.64977879     3.54260210    -0.16502580
O      1.12063286     3.82307937     1.17010086
C      1.82857526     2.56299535     1.23536807
C      1.19155226     2.10233268    -0.09258757
H     -2.06010245     1.66546880     0.16910045
H     -1.24439594     3.71502855    -1.25135705
H     -1.33850968     4.12149477     0.47974473
H      1.07453820     4.23488928    -0.89825794
H      2.91478961     2.70612157     1.18710737
H      1.57574502     1.98463748     2.12996759
H      1.85087185     1.70933267    -0.86465797
      16
Molecule      18337 -1628.08147497   O=C1OCC2CCC12
O     -0.07117898     0.00932717     0.20514326
C     -0.03053702     1.19493529     0.04676018
O     -1.16112494     1.94184941    -0.11666558
C     -0.86220107     3.32533087    -0.37267123
C      0.60179878     3.52323135     0.01879434
C      0.92938561     3.63243031     1.53967977
C      1.79420696     2.34305590     1.43673441
C      1.19876178     2.09494672     0.02218870
H     -1.03880342     3.52409633    -1.43628181
H     -1.55670358     3.93138891     0.21652889
H      1.10564677     4.26546112    -0.60081805
H      1.44747507     4.54009944     1.85438040
H      0.04354509     3.50646790     2.16897096
H      2.86381605     2.55842991     1.38971690
H      1.62674709     1.55714015     2.17578357
H      1.88091323     1.77071774    -0.76542683
      15
Molecule      18338 -1508.60680962   O=C1OCC2CCN12
O     -0.17669690     0.25499793     0.82131133
C     -0.11651207     1.31901742     0.27604840
O     -1.22436840     2.06550779    -0.03208710
C     -0.85960357     3.38820133    -0.44375937
C      0.67742040     3.41427852    -0.37545601
C      1.44212045     3.83458544     0.91072121
C      1.99875797     2.38133572     0.94795900
N      1.03498917     1.99934116    -0.12973938
H     -1.22895467     3.55114714    -1.46043195
H     -1.33487182     4.11309328     0.22557901
H      1.12125057     3.81065712    -1.29263850
H      2.16872155     4.64180931     0.80542881
H      0.77603661     4.05652586     1.74908858
H      3.03230562     2.28779590     0.60682828
H      1.86489407     1.80467677     1.86525347
      15
Molecule      18339 -1499.45709405   O=C1OCC2CNC12
O      0.01436873     0.01133713    -0.26610009
C      0.02853577     1.19088307    -0.06697848
O     -1.10065708     1.90632451     0.18479591
C     -0.84021127     3.30787445     0.37432682
C      0.64580411     3.56411596     0.04216421
C      1.58621608     3.77938632     1.25233890
N      1.75634653     2.31025920     1.34419006
C      1.22309508     2.13598661    -0.03155859
H     -1.51855882     3.85599053    -0.28459107
H     -1.08014863     3.56177263     1.41197717
H      0.77680544     4.22681872    -0.81147555
H      2.49556130     4.32591910     0.96920687
H      1.15905988     4.24456066     2.14829898
H      2.69733201     1.96926792     1.49761306
H      1.95099692     1.90217371    -0.81312436
      14
Molecule      18340 -1434.33729890   O=C1OCC2COC12
O      0.00864618     0.03500266     0.07083792
C      0.02503530     1.22787392     0.12291141
O     -1.06641378     1.96533268     0.47646686
C     -0.85687261     3.37557392     0.29184314
C      0.64835132     3.58344746     0.09095137
C      1.53687701     3.58022171     1.35376571
O      2.03655573     2.25416043     1.05662346
C      1.20975688     2.16908245    -0.12321391
H     -1.43202765     3.69450869    -0.58402209
H     -1.24928701     3.89176910     1.17256600
H      0.87810978     4.35001457    -0.64715712
H      2.34561448     4.31866659     1.36299029
H      1.00200343     3.61597275     2.31080568
H      1.77348027     1.89857939    -1.01886318
      14
Molecule      18341 -1438.89615519   O=C1OCC2OCC12
O     -0.07145483     0.01094712     0.08686051
C     -0.02779666     1.20542755     0.12451700
O     -1.13115791     1.96984638     0.35774293
C     -0.85344594     3.37521139     0.25382826
C      0.66615095     3.51708313     0.22190127
O      1.26156011     3.54538025     1.53599426
C      1.96069892     2.30284547     1.29491713
C      1.19526074     2.09859776    -0.03215454
H     -1.31828250     3.75495214    -0.66296364
H     -1.28598768     3.88163938     1.12015295
H      1.01236607     4.34469867    -0.40435184
H      3.03732569     2.46192098     1.16403099
H      1.79142281     1.56284814     2.08323954
H      1.76873926     1.85119179    -0.92319045
      20
Molecule      18342 -1962.05142702   CC1=C2CCC2CC1
C     -0.06451949     1.46922158    -0.04647656
C     -0.01169848    -0.02061013     0.06779657
C     -1.00810065    -0.89194772     0.21211172
C     -2.45742631    -1.16518801    -0.12803584
C     -1.92676927    -2.50345969    -0.76893718
C     -0.59857584    -2.32919111     0.05376158
C      0.83137281    -2.23199464    -0.51393215
C      1.29623383    -0.81186761    -0.05604135
H      0.48049072     1.95345912     0.77483201
H      0.40532786     1.81730194    -0.97584497
H     -1.09396424     1.83812878    -0.02387720
H     -3.08543637    -1.36551444     0.74732064
H     -2.97661794    -0.45188997    -0.77364502
H     -2.51743011    -3.40517675    -0.58795989
H     -1.75561879    -2.38980433    -1.84276410
H     -0.64497877    -2.91499632     0.98106166
H      1.50263378    -3.02862040    -0.17938301
H      0.80207607    -2.26426782    -1.60931398
H      1.98097530    -0.34802337    -0.77648792
H      1.84159552    -0.85483473     0.89826064
      18
Molecule      18343 -1770.72504493   CC1=C2CCC2OC1
C     -0.08254036     1.43482848    -0.06196105
C     -0.01922419    -0.04631379     0.11751425
C     -0.98392428    -0.93478602     0.34002325
C     -2.39934487    -1.27946696    -0.07829696
C     -1.73682720    -2.50612485    -0.81694464
C     -0.48387839    -2.32197336     0.11904347
O      0.84488124    -2.20549412    -0.35300218
C      1.26057954    -0.84945241    -0.11462558
H      0.50444597     1.95813867     0.70396224
H      0.33097953     1.73813657    -1.03252510
H     -1.11112392     1.79957171     0.00369178
H     -3.04195138    -1.60583231     0.74522290
H     -2.93961953    -0.54642477    -0.68065768
H     -2.26382926    -3.46223184    -0.76931745
H     -1.48601252    -2.26058124    -1.85046682
H     -0.52909828    -3.01337493     0.97320780
H      1.80098583    -0.48293413    -0.99894140
H      1.96357090    -0.81448863     0.73443459
      18
Molecule      18344 -1768.67873656   CC1=C2COC2CC1
C     -0.04113033     1.48219233    -0.04892706
C     -0.00558945    -0.00322273     0.10565291
C     -1.00735199    -0.85962883     0.29082266
C     -2.40097217    -1.22122835    -0.16054999
O     -1.86638461    -2.48825851    -0.65599626
C     -0.62503591    -2.28967442     0.11237078
C      0.75486754    -2.21454308    -0.55920574
C      1.28042968    -0.82449679    -0.06797213
H      0.52345735     1.98036292     0.75000568
H      0.42167857     1.79199972    -0.99461451
H     -1.06433035     1.86693061    -0.02204523
H     -3.14265925    -1.39329385     0.63108944
H     -2.84737718    -0.60940994    -0.95237742
H     -0.64323497    -2.94515250     0.99413577
H      1.42395831    -3.04454742    -0.31534795
H      0.61544605    -2.18994008    -1.64463721
H      1.95456246    -0.35519974    -0.79357235
H      1.85103490    -0.91772150     0.86631006
      20
Molecule      18345 -1972.72159803   CC1=CCC2CCC12
C      0.35370217     1.36955561    -0.04033828
C      0.04130288    -0.09513104    -0.04315434
C     -0.11339463    -0.88401597    -1.11147108
C     -0.45635664    -2.31454605    -0.76462654
C     -0.27928807    -2.34471292     0.76586195
C      1.16150355    -2.60300443     1.30218421
C      1.14415648    -1.22693010     2.02474503
C     -0.15617904    -0.86066144     1.24517002
H      1.27073908     1.58158231     0.52375734
H      0.48202832     1.75979690    -1.05375457
H     -0.44694780     1.94242014     0.44567014
H     -0.02379970    -0.54198815    -2.13845868
H     -1.48030022    -2.56580168    -1.07609148
H      0.20001820    -3.03973207    -1.26480215
H     -1.03645954    -2.94162039     1.27765351
H      1.29028203    -3.48062565     1.94030248
H      1.90040117    -2.65472744     0.49742927
H      0.97128061    -1.31625206     3.10086161
H      2.01014233    -0.57695693     1.87004616
H     -0.96111325    -0.43369444     1.85514554
      18
Molecule      18346 -1784.67207039   CC1=CCC2COC12
C      0.24511411     1.39923498     0.08870415
C     -0.00033661    -0.07291842    -0.00279296
C     -0.01458003    -0.84299470    -1.09520422
C     -0.27409266    -2.30581829    -0.81250362
C     -0.28512937    -2.36527151     0.72604253
C      1.07302841    -2.49314375     1.45304361
O      0.97871173    -1.15802997     1.99764021
C     -0.23456350    -0.90477011     1.23535116
H      1.10313670     1.60225624     0.74058831
H      0.44400934     1.84207061    -0.89090857
H     -0.61490009     1.91852868     0.53081624
H      0.14439109    -0.47306491    -2.10401592
H     -1.22791087    -2.63808185    -1.24353741
H      0.49743502    -2.95589455    -1.24669227
H     -1.06941691    -3.00053631     1.13762086
H      1.12898371    -3.24687059     2.24703673
H      1.93993945    -2.60945804     0.78848079
H     -1.02535004    -0.51794382     1.89013384
      18
Molecule      18347 -1785.32719028   CC1=CCC2OCC12
C      0.16753941     1.45141808     0.01021071
C     -0.00753251    -0.03467239    -0.03640933
C     -0.10665118    -0.80584249    -1.12405098
C     -0.28712815    -2.27326538    -0.81368444
C     -0.13671986    -2.32251320     0.71402330
O      1.22610341    -2.55952346     1.14246759
C      1.29220781    -1.28636370     1.81575310
C     -0.07425359    -0.86032419     1.22598592
H      1.08715885     1.72905080     0.54118231
H      0.21331326     1.88440405    -0.99259149
H     -0.65888113     1.93080965     0.55081869
H     -0.06882584    -0.42912307    -2.14157878
H     -1.26460179    -2.64736538    -1.14764889
H      0.47441556    -2.90901511    -1.28157502
H     -0.82927792    -3.01287458     1.20787909
H      1.30164561    -1.40344912     2.90799704
H      2.16732369    -0.70054592     1.50911638
H     -0.81796512    -0.51049894     1.94747651
      20
Molecule      18348 -1967.80506134   CC1C=CC2CCC12
C     -0.89027030     1.28503686     0.06318295
C     -0.07586801    -0.01340460    -0.00512965
C      0.80174315    -0.14792789    -1.23708607
C      2.01508212    -0.62947176    -0.96545375
C      2.21512670    -0.89891957     0.50363755
C      3.11476771     0.11869641     1.26329787
C      1.84690474     0.95876528     1.58295861
C      0.94528729    -0.23568897     1.13537130
H     -0.24981853     2.17140176     0.02779372
H     -1.58707046     1.34880993    -0.77950000
H     -1.48056524     1.33196293     0.98446792
H     -0.79922488    -0.84433646     0.00174858
H      0.44118719     0.10862812    -2.22889646
H      2.78892056    -0.82127429    -1.70250183
H      2.41715261    -1.95636235     0.70794728
H      3.56344335    -0.32109506     2.15847952
H      3.90340845     0.61021226     0.68662550
H      1.73056064     1.29296506     2.61647888
H      1.75259707     1.82966684     0.93113772
H      0.51755185    -0.77000672     1.98640068
      18
Molecule      18349 -1781.29983451   CC1C=CC2COC12
C      0.12777491     1.59266123     0.01492608
C      0.04105491     0.06070855    -0.01205921
C      0.73256644    -0.58572787    -1.19703566
C      1.55295313    -1.57930256    -0.85516221
C      1.60998599    -1.78528308     0.63372724
C      2.76660250    -1.05831571     1.35945555
O      1.91739025     0.06972739     1.65611130
C      0.73727232    -0.62504273     1.18468344
H      1.16865915     1.91496098     0.08552546
H     -0.31242550     2.01939119    -0.89192279
H     -0.41245999     2.00243525     0.87439450
H     -1.02297391    -0.22113062    -0.01257082
H      0.55209264    -0.25259939    -2.21442785
H      2.13809632    -2.17398824    -1.54866968
H      1.40727010    -2.80898725     0.95753228
H      3.11268923    -1.55477431     2.27606364
H      3.63262370    -0.77590640     0.74971982
H      0.05706008    -0.84286114     2.01578568
      18
Molecule      18350 -1779.27925402   CC1C=CC2OCC12
C      0.00192575     1.60894308    -0.06740309
C      0.01416064     0.07483642    -0.01175473
C      0.71706337    -0.58546786    -1.18387570
C      1.54955973    -1.56333661    -0.82657680
C      1.59503850    -1.73433981     0.66851438
O      2.79767823    -1.20039658     1.28200985
C      2.09945973     0.00307257     1.66903884
C      0.73453208    -0.56013710     1.20133746
H      1.01269273     2.02272827    -0.12985369
H     -0.55072138     1.95696552    -0.94635044
H     -0.48418273     2.03178862     0.81801976
H     -1.03652265    -0.25193439    -0.00011961
H      0.52703357    -0.27284024    -2.20665746
H      2.14483919    -2.16711207    -1.50224702
H      1.40623658    -2.75786068     1.01210690
H      2.19380596     0.19335423     2.74425476
H      2.46421441     0.88097079     1.12210197
H      0.05973623    -0.78990951     2.02638797
      18
Molecule      18351 -1781.67445766   OC1C=CC2CCC12
O      0.46705839     0.94646716    -0.87907292
C      0.07700450    -0.21345293    -0.15480938
C      0.63655701    -0.28356614     1.25360578
C     -0.27940590    -0.63085912     2.15794851
C     -1.63740747    -0.86909716     1.54927479
C     -2.69207054     0.25154515     1.78867336
C     -2.25711913     0.90942834     0.44859036
C     -1.44547413    -0.37142482     0.08077772
H      0.24617144     1.71438877    -0.34146578
H      0.45970092    -1.04008741    -0.76717452
H      1.68157078    -0.07195322     1.45485301
H     -0.09552744    -0.74121938     3.22250560
H     -1.98847637    -1.89359476     1.70923453
H     -3.71558126    -0.13097062     1.75531697
H     -2.57586137     0.85179861     2.69527285
H     -3.05752218     1.18245984    -0.24159353
H     -1.63227984     1.79449467     0.59787579
H     -1.93171246    -0.96978547    -0.69063278
      16
Molecule      18352 -1595.88208158   OC1C=CC2COC12
O     -0.06861951     1.43163746     0.12691072
C      0.04797539     0.02982632    -0.01249651
C      0.75598877    -0.64921463     1.14688480
C      0.03834767    -1.62659225     1.69969269
C     -1.30891001    -1.79328711     1.04642786
C     -2.46222254    -1.00336518     1.71087958
O     -2.29371397     0.09216975     0.77745900
C     -1.33817843    -0.66548898    -0.01203094
H     -0.83088833     1.56312235     0.70984255
H      0.57967864    -0.13895968    -0.95748274
H      1.74024913    -0.32761131     1.46869574
H      0.34815737    -2.23190198     2.54538503
H     -1.54241467    -2.81384410     0.73718022
H     -3.45323604    -1.46083986     1.60329586
H     -2.31293936    -0.68835005     2.74916564
H     -1.73319132    -0.88346069    -1.00808466
      16
Molecule      18353 -1592.90454915   OC1C=CC2OCC12
O      0.39212352     1.21128219    -0.57667450
C      0.08449311    -0.09036300    -0.09298729
C      0.58871265    -0.33938324     1.31460764
C     -0.35036522    -0.80299390     2.13932155
C     -1.67059013    -0.97714519     1.43677382
O     -2.62974863     0.07130012     1.73979595
C     -2.39529813     0.69383645     0.45746949
C     -1.42726907    -0.42473053     0.01339892
H      0.16626300     1.84258409     0.11513350
H      0.57016428    -0.75926727    -0.81308023
H      1.61824758    -0.12306348     1.58137034
H     -0.21773894    -1.02266615     3.19291534
H     -2.11910117    -1.96866067     1.56253666
H     -3.31886474     0.77393324    -0.12624402
H     -1.96023549     1.69715527     0.55375159
H     -1.78962699    -1.02327608    -0.82119581
      20
Molecule      18354 -1957.61556258   CC1CC=C2CCC12
C     -0.12436906     1.55785353    -0.10622251
C     -0.01029407     0.03213413    -0.04256969
C      0.95960787    -0.51147381    -1.15648441
C      2.30028919    -0.66182862    -0.44265539
C      2.08706367    -0.73048695     0.86623075
C      2.62300567    -0.38562747     2.23634614
C      1.23711450     0.32747628     2.46749945
C      0.65566427    -0.49760337     1.25729802
H      0.86099210     2.03238936    -0.04161798
H     -0.57977785     1.87111269    -1.05154771
H     -0.74120682     1.94962584     0.70927124
H     -1.01130378    -0.39387757    -0.16825427
H      0.60197943    -1.46696498    -1.56566927
H      1.02226640     0.18011806    -2.00556349
H      3.25361066    -0.63429920    -0.95799946
H      2.73530224    -1.25669510     2.89104836
H      3.53284187     0.21689520     2.29541470
H      0.76434136     0.17909310     3.44132926
H      1.29995695     1.39654118     2.25586895
H      0.14911863    -1.39494189     1.63439583
      18
Molecule      18355 -1764.70722913   CC1CC=C2COC12
C     -0.00879658     1.55173789     0.01594944
C      0.00701311     0.02141550    -0.01144429
C      0.93864482    -0.53233182    -1.15528938
C      2.30090248    -0.66283693    -0.47318403
C      2.10666608    -0.76311706     0.83561913
C      2.51327336    -0.25818398     2.19643794
O      1.14592108     0.22619678     2.37782961
C      0.68221097    -0.58843296     1.24007124
H      1.00518848     1.95337536     0.10224598
H     -0.45663694     1.94607826    -0.90173898
H     -0.58357944     1.92446070     0.86806883
H     -1.01705359    -0.34761648    -0.13003943
H      0.56775712    -1.48931566    -1.54602893
H      0.98043435     0.15495180    -2.00800613
H      3.24268963    -0.56334463    -0.99962429
H      2.75967031    -1.02288831     2.94501156
H      3.25704503     0.54498688     2.23340394
H      0.14651612    -1.46570644     1.62714943
      17
Molecule      18356 -1657.57253748   CC1CN=C2OCC12
C     -0.09567262     1.58960522    -0.13932495
C     -0.04917718     0.06338162    -0.03406223
C      0.95932694    -0.56041819    -1.08734049
N      2.30716534    -0.57748844    -0.43742172
C      2.00846196    -0.57092728     0.78714928
O      2.63235815    -0.20656760     1.94915547
C      1.30818723     0.24166236     2.45589189
C      0.60306686    -0.47478242     1.26189162
H      0.90493152     2.02657904    -0.05346153
H     -0.50397245     1.89259612    -1.10851443
H     -0.72767058     2.02636846     0.64065604
H     -1.05670855    -0.34009894    -0.17156836
H      0.65626311    -1.57301850    -1.38421916
H      1.01518755     0.04474123    -1.99708701
H      1.11829459    -0.16511825     3.45000786
H      1.26971280     1.33289546     2.45973605
H      0.16899101    -1.42504908     1.58246287
      18
Molecule      18357 -1772.28942604   OC1CC=C2CCC12
O      0.13151733     1.41245317    -0.01644442
C      0.07410304    -0.00429672    -0.02147148
C      0.58227318    -0.59489557     1.33699776
C     -0.68896682    -0.65368996     2.18572878
C     -1.73766597    -0.71631704     1.36884547
C     -3.18042839    -0.31833626     1.15043892
C     -2.68507453     0.28845444    -0.21825234
C     -1.37425214    -0.56048437    -0.08243515
H     -0.30197169     1.71193815     0.79151197
H      0.69171642    -0.31189885    -0.86970451
H      1.03450450    -1.58628947     1.19438108
H      1.35882470     0.04997272     1.76252653
H     -0.69155613    -0.57641015     3.26684231
H     -3.84646231    -1.17259198     0.98833917
H     -3.64332753     0.35058464     1.88071172
H     -3.31115946     0.10074401    -1.09295264
H     -2.47883287     1.35824299    -0.14558676
H     -1.42614932    -1.48423945    -0.67058683
      16
Molecule      18358 -1574.55491726   OC1CC=C2COC12
O     -0.13001674     1.43918752     0.10637405
C      0.02331323     0.03830855     0.02242658
C      0.55754503    -0.57222058     1.37033537
C     -0.70898746    -0.70401824     2.21737858
C     -1.74521790    -0.78670119     1.39389570
C     -3.12744243    -0.28636879     1.05804721
O     -2.61030666     0.16103660    -0.23416433
C     -1.38338307    -0.60678663    -0.04153097
H      0.74586067     1.82419352     0.20929568
H      0.65817515    -0.24020195    -0.83160925
H      1.06568498    -1.53078159     1.19593059
H      1.29529228     0.09484954     1.83219392
H     -0.71824770    -0.60958149     3.29632632
H     -3.90643415    -1.04853182     0.92540461
H     -3.51649558     0.53755441     1.66561022
H     -1.38549614    -1.49168862    -0.69305150
      16
Molecule      18359 -1539.26692227   OC1CN=C2NCC12
O      0.02875261     1.46962704     0.07982497
C      0.05675856     0.05780379    -0.02987607
C      0.49432387    -0.61213573     1.32246635
N     -0.74793922    -0.66984281     2.15592360
C     -1.66702180    -0.73122820     1.27853941
N     -3.02321062    -0.45875455     1.13794467
C     -2.73673721     0.12467936    -0.22520854
C     -1.34520049    -0.58752773    -0.17797099
H     -0.30440510     1.68662549     0.95845622
H      0.72775903    -0.16778475    -0.86265783
H      0.91834273    -1.61220365     1.16005403
H      1.25394325    -0.00671479     1.82612317
H     -3.51892566     0.06349137     1.85184943
H     -3.43687869    -0.20550918    -0.99443846
H     -2.65318958     1.21518241    -0.21989470
H     -1.31580808    -1.51277944    -0.75688760
      15
Molecule      18360 -1471.26560364   OC1CN=C2OCC12
O      0.15783645     1.44504344     0.00571992
C      0.08807548     0.03456151    -0.04622239
C      0.51237756    -0.61858301     1.32359664
N     -0.70835950    -0.55160523     2.19400828
C     -1.63704574    -0.55773618     1.33639172
O     -2.93476860    -0.13371905     1.29950189
C     -2.71273520     0.24247518    -0.12741699
C     -1.35956843    -0.51779876    -0.12448383
H     -0.15617147     1.72698471     0.87334218
H      0.71835308    -0.27166300    -0.88446713
H      0.85717208    -1.65220666     1.19205361
H      1.32289758    -0.05010865     1.78807728
H     -3.50515449    -0.16092927    -0.75798742
H     -2.63866545     1.32796922    -0.21310202
H     -1.40946496    -1.47806042    -0.64220487
      22
Molecule      18361 -2101.20855437   CC1CCC2CCC12
C     -0.12514960     1.55578250    -0.06762981
C      0.11400604     0.04639640    -0.05422046
C      1.04318601    -0.48227777    -1.16666925
C      1.36966604    -1.91978412    -0.71856102
C      1.49009058    -1.83796640     0.81477034
C      2.81731216    -1.23711234     1.36210529
C      2.08205322     0.08290335     1.72460705
C      0.73181012    -0.52753477     1.23649520
H      0.80989407     2.11454400     0.04574074
H     -0.58361452     1.87243406    -1.01071790
H     -0.79454371     1.86040632     0.74434008
H     -0.85921512    -0.45050184    -0.18248259
H      0.58466487    -0.43564925    -2.15930338
H      1.95746629     0.12446324    -1.20971982
H      0.54013912    -2.58392805    -0.99003242
H      2.27194040    -2.32449783    -1.18940375
H      1.18327167    -2.76588335     1.30234854
H      3.22387462    -1.77201973     2.22411744
H      3.61642812    -1.13979451     0.62030622
H      2.10188956     0.34175434     2.78600135
H      2.42029807     0.95896865     1.16454686
H     -0.01065917    -0.63014896     2.03176190
      20
Molecule      18362 -1916.17546476   CC1CCC2COC12
C     -0.08002988     1.53979790     0.04802316
C      0.11420482     0.02665809    -0.03274886
C      1.05351569    -0.45427866    -1.15964769
C      1.42837348    -1.89331674    -0.75190770
C      1.53600381    -1.84760148     0.78106464
C      2.74972178    -1.08646879     1.35111387
O      1.95155400     0.08022199     1.64009801
C      0.73469773    -0.59143831     1.22513557
H      0.86860628     2.02853764     0.28737697
H     -0.44658896     1.94218934    -0.90186761
H     -0.80278564     1.80978909     0.82551683
H     -0.86329308    -0.46014815    -0.16896548
H      0.59135302    -0.39815295    -2.14928036
H      1.94656017     0.18150229    -1.18192245
H      0.62766809    -2.58418035    -1.04157755
H      2.34782876    -2.25021612    -1.22746931
H      1.31274505    -2.79884341     1.26530999
H      3.18166499    -1.51623856     2.26415273
H      3.56075735    -0.86805507     0.64372635
H      0.03294549    -0.68348054     2.06225437
      20
Molecule      18363 -1915.33083701   CC1CCC2OCC12
C     -0.16075565     1.54773246    -0.05185439
C      0.09565252     0.04093827    -0.04901501
C      0.99667297    -0.47285958    -1.19419896
C      1.39681277    -1.88992979    -0.74397664
C      1.58995904    -1.75469383     0.76580629
O      2.83042889    -1.08788345     1.10512897
C      2.12934262     0.05476922     1.63627688
C      0.75784042    -0.52313617     1.22516042
H      0.77220447     2.11576364     0.02896443
H     -0.65311096     1.85803953    -0.97942333
H     -0.80644069     1.84575073     0.78138538
H     -0.87495038    -0.46748266    -0.14256911
H      0.49322600    -0.45341303    -2.16501844
H      1.89032448     0.15693495    -1.27850095
H      0.58328949    -2.59964940    -0.94146365
H      2.29861932    -2.27086540    -1.23163966
H      1.48420373    -2.69622399     1.31594816
H      2.27799269     0.15518258     2.71926557
H      2.44229809     0.98825244     1.15223037
H      0.05283218    -0.65871290     2.04681446
      20
Molecule      18364 -1913.14271149   CC1COC2CCC12
C     -0.07879408     1.58275504    -0.09591802
C      0.07558818     0.06556913    -0.01309231
C      0.95383862    -0.55425019    -1.11415026
O      1.29541889    -1.85388368    -0.64957069
C      1.44365800    -1.79816542     0.76118460
C      2.80560302    -1.25125202     1.27636151
C      2.11310411     0.07508894     1.70095405
C      0.73074007    -0.50049604     1.25923168
H      0.88627034     2.09451448    -0.02502929
H     -0.53825642     1.87786868    -1.04554781
H     -0.71612505     1.96082138     0.70980078
H     -0.91804948    -0.39378776    -0.09314288
H      0.44180207    -0.66526960    -2.07437949
H      1.85565367     0.05957127    -1.28128033
H      1.13252235    -2.76613024     1.16133434
H      3.22246154    -1.82601475     2.10732201
H      3.56723928    -1.16779470     0.49716660
H      2.18056389     0.30924466     2.76557213
H      2.44278435     0.95638330     1.14488159
H      0.01551388    -0.61994305     2.07512148
      18
Molecule      18365 -1726.96692713   CC1COC2COC12
C     -0.00179234     1.57051276     0.01539221
C      0.08374530     0.04611140     0.00492945
C      0.96052072    -0.54039305    -1.11791446
O      1.33140985    -1.84898678    -0.68207309
C      1.48990269    -1.81189539     0.71927541
C      2.74975119    -1.09496706     1.25314471
O      1.97765765     0.06875576     1.62848000
C      0.73377790    -0.56827766     1.24742361
H      0.98166834     2.00239533     0.21880597
H     -0.35693044     1.95233549    -0.94735345
H     -0.69192558     1.92411550     0.78775789
H     -0.92013295    -0.38989055    -0.08023528
H      0.44179773    -0.64476322    -2.07408235
H      1.85058076     0.08825971    -1.27361446
H      1.27736741    -2.80445369     1.11803952
H      3.21919260    -1.56715419     2.12509527
H      3.51443506    -0.87095486     0.50050523
H      0.05761524    -0.67280774     2.10174626
      20
Molecule      18366 -1914.40839809   CC1OCC2CCC12
C     -0.00528774     1.57478476    -0.10559189
C      0.15804006     0.06669423    -0.03657654
O      1.04940783    -0.35877553    -1.06911251
C      1.36566196    -1.71614180    -0.78338649
C      1.51077093    -1.80904204     0.74215267
C      2.83186647    -1.24691052     1.33587195
C      2.09756950     0.05564552     1.75636441
C      0.74847419    -0.53407865     1.24815218
H      0.94708303     2.08711692     0.05305110
H     -0.38722744     1.86746778    -1.08754617
H     -0.71509260     1.91572260     0.65451245
H     -0.82844962    -0.40550946    -0.20138098
H      0.55424337    -2.37766026    -1.13025864
H      2.27735789    -1.97187637    -1.33188391
H      1.19509618    -2.78042706     1.12732342
H      3.21515067    -1.83031045     2.17654052
H      3.64222311    -1.11635608     0.61279569
H      2.12165086     0.27556211     2.82605614
H      2.42983467     0.94605727     1.21851945
H     -0.00875202    -0.68233679     2.02031744
      18
Molecule      18367 -1727.92387907   CC1OCC2COC12
C      0.11412521     1.56678894     0.02349624
C      0.18032818     0.05175608    -0.02517501
O      1.07732375    -0.34977209    -1.06458116
C      1.42069315    -1.70492809    -0.81428239
C      1.56827385    -1.81525007     0.70430568
C      2.75333485    -1.04584842     1.32290759
O      1.89204131     0.01787115     1.78208865
C      0.72323537    -0.62897923     1.23859682
H      1.08384735     1.97051482     0.32111433
H     -0.15508332     1.96485263    -0.95816550
H     -0.63883917     1.89285620     0.74764106
H     -0.82114670    -0.37185842    -0.22527755
H      0.62758790    -2.38386652    -1.16987952
H      2.33843675    -1.92753944    -1.36682173
H      1.37996271    -2.81300204     1.09952469
H      3.25562105    -1.54664755     2.15923674
H      3.50566716    -0.68702000     0.60979379
H     -0.04120840    -0.80117157     2.00314516
      18
Molecule      18368 -1726.93429664   CC1OCC2OCC12
C     -0.37068135     1.52822072    -0.07636145
C      0.04015565     0.06878111     0.01083527
O      0.89935314    -0.24437387    -1.08637859
C      1.50291301    -1.49631803    -0.78727160
C      1.78334637    -1.47071103     0.71452676
O      2.94495445    -0.69018993     1.05773987
C      2.13234686     0.38204025     1.57881037
C      0.82584295    -0.37467626     1.25409365
H      0.49781500     2.18925828    -0.01563453
H     -0.87533943     1.71923395    -1.02715114
H     -1.06020490     1.77993837     0.73535602
H     -0.86565912    -0.56231461    -0.04895886
H      0.81982111    -2.32926923    -1.02648123
H      2.41299147    -1.59510277    -1.38385633
H      1.80294916    -2.46231483     1.17790175
H      2.31838898     0.54941277     2.64657273
H      2.29784992     1.31880168     1.03487658
H      0.18988106    -0.61523286     2.10577259
      20
Molecule      18369 -1914.54833270   OC1CCC2CCC12
O     -0.01539155     1.42223269     0.00100008
C      0.03045316     0.00792651     0.10615131
C      0.53141587    -0.52599135     1.46340169
C     -0.01694083    -1.96297619     1.50874447
C     -1.41011858    -1.86097926     0.86060299
C     -2.51850810    -1.19779575     1.73247104
C     -2.48088200     0.07037903     0.83351261
C     -1.37873143    -0.58242951    -0.04899046
H      0.87687426     1.75923200     0.12686973
H      0.66879171    -0.40877538    -0.69124667
H      1.62035009    -0.47441395     1.56681450
H      0.09712968     0.08537661     2.26346991
H      0.62384795    -2.62452503     0.91306703
H     -0.05176259    -2.37686044     2.52191708
H     -1.71571896    -2.79550378     0.38560858
H     -3.47238592    -1.73089901     1.72333573
H     -2.23555512    -1.03668822     2.77768956
H     -3.41223736     0.27142230     0.29960923
H     -2.16779081     0.99304789     1.32553656
H     -1.65251170    -0.70828021    -1.09790988
      18
Molecule      18370 -1730.32786785   OC1CCC2COC12
O      0.02345161     1.35292979    -0.11483930
C      0.05235660    -0.04655165     0.04718781
C      0.57539918    -0.53396591     1.41890581
C     -0.01557508    -1.94720113     1.57335346
C     -1.41152792    -1.85563700     0.93254903
C     -2.44499770    -0.98559106     1.67982031
O     -2.28656783     0.10666389     0.74136092
C     -1.35075527    -0.66584656    -0.05679321
H     -0.75126464     1.64979599     0.38272024
H      0.68487095    -0.44482393    -0.75608705
H      1.66542851    -0.50794866     1.48498652
H      0.18745015     0.13640678     2.19492755
H      0.59050418    -2.67429246     1.02004276
H     -0.05194091    -2.28770417     2.61313721
H     -1.79181211    -2.80906669     0.56558945
H     -3.47277942    -1.36695235     1.67199060
H     -2.17975038    -0.69281171     2.70350652
H     -1.71091804    -0.78760887    -1.08257933
      18
Molecule      18371 -1728.46290971   OC1CCC2OCC12
O     -0.00035282     1.40676098    -0.06432318
C      0.03803505    -0.00409207     0.07406108
C      0.58612173    -0.51163033     1.42614340
C     -0.01591224    -1.92101056     1.55875044
C     -1.42399597    -1.76436554     0.98250441
O     -2.30174912    -1.03462079     1.87298616
C     -2.41050886     0.06708637     0.94150880
C     -1.38616153    -0.57363726    -0.01260000
H      0.89584547     1.74175498     0.03716068
H      0.63501786    -0.44810733    -0.73989567
H      1.67938221    -0.49866354     1.47158762
H      0.20768114     0.13604484     2.22383748
H      0.54429923    -2.64492723     0.95342406
H     -0.03816641    -2.29216573     2.58709783
H     -1.88068347    -2.70535017     0.65651635
H     -3.42510190     0.15083101     0.53299357
H     -2.11900536     1.02383102     1.38595030
H     -1.72222100    -0.73267629    -1.03684750
      18
Molecule      18372 -1725.40944863   OC1COC2CCC12
O     -0.02660457     1.45728311     0.12814015
C      0.01615286     0.04286724     0.06670445
C      0.54054935    -0.62852162     1.35611704
O     -0.03499752    -1.92336266     1.37524133
C     -1.34537356    -1.81748860     0.83413002
C     -2.42504336    -1.19436811     1.76727022
C     -2.48509769     0.06599201     0.85634406
C     -1.39382479    -0.54719138    -0.06956171
H      0.87731936     1.78547757     0.15668610
H      0.62517565    -0.28940138    -0.78664077
H      1.62828805    -0.74430855     1.38682133
H      0.23107205    -0.02194254     2.22279453
H     -1.59542575    -2.78622278     0.39692102
H     -3.35322450    -1.76828181     1.82225221
H     -2.06600185    -1.02502245     2.78568068
H     -3.44500928     0.21267440     0.35738810
H     -2.19632177     1.00781284     1.32519578
H     -1.68462942    -0.68251178    -1.11164038
      16
Molecule      18373 -1535.51127810   OC1COC2COC12
O     -0.04198051     1.44372040    -0.00977248
C     -0.00251203     0.03801105     0.06180990
C      0.51139935    -0.53861396     1.39732644
O     -0.03070797    -1.85448994     1.46467762
C     -1.32054474    -1.82348072     0.87903230
C     -2.42551677    -1.13537147     1.70787248
O     -2.34987808     0.05530748     0.89143524
C     -1.40753997    -0.56121378    -0.01095533
H      0.86210244     1.76846816    -0.05990365
H      0.58079771    -0.39676798    -0.76597994
H      1.59949337    -0.62489177     1.45994570
H      0.15470662     0.09932296     2.21881329
H     -1.53711036    -2.81189106     0.47317080
H     -3.41399308    -1.60765452     1.64603932
H     -2.17270751    -0.94696770     2.75751291
H     -1.80467620    -0.63720316    -1.02711944
      18
Molecule      18374 -1833.05116793   C1C2C=CCC=CC12
C      0.08159281     1.47728571    -0.36841985
C      1.30975672     0.65246390    -0.01620711
C      2.15629525     0.99967382     1.14561872
C      2.01416509     0.70585513     2.43791263
C      0.95566665    -0.07373177     3.16619886
C     -0.37113991    -0.40226950     2.54152087
C     -0.77882989    -0.36387581     1.27310895
C     -0.05294527     0.01940471     0.04298343
H     -0.22932065     2.21490210     0.36272257
H     -0.09072205     1.75137872    -1.40399407
H      1.89623440     0.35702876    -0.88412061
H      3.03234405     1.58934440     0.87581628
H      2.79028980     1.07775257     3.10579029
H      1.40936487    -1.01752907     3.51717622
H      0.74716935     0.46281415     4.10463251
H     -1.10586442    -0.73225620     3.27502376
H     -1.81080792    -0.66060184     1.08618339
H     -0.26621837    -0.64755979    -0.79019402
      15
Molecule      18375 -1492.10017303   C1C2N=CNC=NC12
C     -0.05658382     1.44685977     0.13829076
C      1.31533335     0.80596068     0.02441598
N      2.24560720     0.92488209     1.08856512
C      2.27453556     0.15961467     2.09664579
N      1.45103203    -0.90260829     2.46443096
C      0.19536528    -1.27863709     1.99151943
N     -0.44051744    -0.93322773     0.95274942
C      0.06917524    -0.05606173    -0.03859231
H     -0.33639316     1.77868996     1.13248176
H     -0.43872294     2.05854855    -0.67246016
H      1.80122951     0.96013418    -0.93664945
H      3.05563715     0.32323653     2.84108491
H      1.70365527    -1.33199380     3.34258724
H     -0.28198602    -1.98554360     2.67232804
H     -0.17946819    -0.41000257    -1.03679750
      17
Molecule      18376 -1707.05416915   C1C=CC2NC2C=C1
C     -0.03902526     1.50226225     0.26451756
C      1.30582581     2.12572709    -0.05988015
C      2.47448692     1.77413680     0.48382994
C      2.68927857     0.73248031     1.51404021
N      1.64996756     0.50544568     2.53180545
C      1.88778940    -0.55927068     1.54318070
C      0.83857279    -0.86244804     0.54330824
C     -0.00652017     0.01063344    -0.01216627
H     -0.30298676     1.68960663     1.30913131
H     -0.81232643     1.96816517    -0.35186988
H      1.31388678     2.89105776    -0.83191012
H      3.38001636     2.25855507     0.12639456
H      3.72127512     0.63249156     1.84289430
H      2.08173632     0.25752058     3.41709456
H      2.44247475    -1.42853703     1.88938848
H      0.79977203    -1.89999549     0.22020682
H     -0.70401838    -0.36117778    -0.75854347
      16
Molecule      18377 -1646.28050459   C1C=CC2OC2C=C1
C     -0.03407019     1.49819636     0.27706325
C      1.30916027     2.11658196    -0.06266892
C      2.47643595     1.75981566     0.48228968
C      2.66778036     0.72863583     1.52374599
O      1.62826174     0.50687331     2.47990937
C      1.87546738    -0.54802720     1.54711875
C      0.84962727    -0.86149671     0.53027889
C      0.00278153     0.01158575    -0.02413381
H     -0.27774693     1.66868160     1.32904646
H     -0.81736915     1.97341771    -0.31842713
H      1.31818592     2.87299351    -0.84306153
H      3.39020960     2.23176186     0.13080435
H      3.66755382     0.68197639     1.95550092
H      2.36826256    -1.41158828     1.99383169
H      0.82679812    -1.89873119     0.20642563
H     -0.68365489    -0.35261783    -0.78401070
      18
Molecule      18378 -1836.24017105   C1C2CC=CC=CC12
C     -0.17207541     1.30284881     0.36881980
C      1.24485235     0.96502923     0.02574620
C      2.32896600     0.71632371     1.07292453
C      1.87447437     0.30834410     2.45047084
C      1.05399372    -0.71135791     2.74051769
C      0.36136990    -1.58317306     1.79821910
C      0.00549925    -1.31386341     0.52946618
C      0.15824850    -0.06082007    -0.24120244
H     -0.45484768     1.30429566     1.41463686
H     -0.70788580     2.01641071    -0.24746280
H      1.63471672     1.44241057    -0.87121205
H      3.00080045    -0.05889129     0.67358519
H      2.93712098     1.62411678     1.15837724
H      2.29402907     0.87393196     3.27838339
H      0.88530421    -0.93939620     3.79169891
H      0.07240634    -2.55459225     2.19388688
H     -0.50995055    -2.10516724    -0.01049604
H     -0.11850641    -0.16613256    -1.28556286
      17
Molecule      18379 -1711.62118307   C1C=CC=CC2NC12
C      0.02249104     1.55860302     0.11672330
C      1.40964408     2.07267645    -0.17510921
C      2.49313186     1.74236464     0.54224199
C      2.52595954     0.83562147     1.68984034
C      1.73852605    -0.22667328     1.91862408
C      0.73619422    -0.78847989     0.97710055
N     -0.70830261    -0.58766357     1.26026506
C     -0.09357929     0.04310526     0.07583153
H     -0.26470639     1.86304827     1.13152814
H     -0.70608933     2.00749164    -0.56566880
H      1.52242820     2.78594141    -0.98740602
H      3.43843334     2.22346543     0.29873204
H      3.29334994     1.05700119     2.43030335
H      1.89494065    -0.79979678     2.83068591
H      1.00617491    -1.77852856     0.60620273
H     -1.22067585    -1.42204029     0.98585815
H     -0.32682895    -0.38264022    -0.89802875
      16
Molecule      18380 -1649.27435226   C1C=CC=CC2OC12
C      0.15302446     1.53892653     0.40884656
C      1.27817930     2.17083222    -0.36999572
C      2.54682717     1.73883842    -0.32828180
C      3.04177247     0.59957606     0.44237937
C      2.38043888    -0.52409807     0.76188022
C      1.02619254    -0.90108424     0.28279455
O     -0.08332173    -0.83001258     1.20287708
C     -0.05804084     0.06636808     0.08802177
H      0.38454383     1.58641743     1.48072627
H     -0.77892385     2.09099109     0.25757545
H      1.04655664     3.04931683    -0.96609956
H      3.30300993     2.30435125    -0.86860783
H      4.07592595     0.68069585     0.77397687
H      2.89912291    -1.28752942     1.33800263
H      1.00668933    -1.81310251    -0.31877230
H     -0.80403333    -0.15403066    -0.67593551
      18
Molecule      18381 -1773.78227107   C1C2CC=CCOC12
C     -0.01562321     1.57242965     0.06661233
C      1.24101526     0.73553730    -0.08942205
C      2.26000166     0.66894749     1.04034104
C      2.63900863    -0.74923706     1.41880682
C      1.79200450    -1.75546205     1.63480508
C      0.28588993    -1.73820365     1.58066787
O     -0.31724757    -0.46466234     1.41664336
C     -0.09009355     0.07906170     0.15150427
H     -0.13584305     2.11755172     0.99669428
H     -0.43978796     2.05972484    -0.80421430
H      1.65403760     0.64407511    -1.09007127
H      3.15855478     1.22559568     0.75411899
H      1.85918951     1.18179455     1.92234854
H      3.70165075    -0.95081111     1.53453105
H      2.19813930    -2.73235098     1.89628654
H     -0.05939659    -2.42679643     0.78765972
H     -0.11288168    -2.13398404     2.52355155
H     -0.56530354    -0.47066419    -0.66271424
      20
Molecule      18382 -1964.62860841   C1C2CCC=CCC12
C     -0.08967366     1.50222129     0.01826858
C      1.30489935     0.93035532     0.11785626
C      2.05039739     0.85235206     1.43365186
C      2.86261864    -0.44682634     1.56189132
C      2.07480711    -1.73456336     1.60463550
C      0.77645020    -1.95418185     1.38341829
C     -0.28717326    -0.94145481     1.00220935
C      0.13179544     0.01261208    -0.10740303
H     -0.55297979     1.86554140     0.93108691
H     -0.35751132     2.06787903    -0.86769256
H      1.94855461     1.09352806    -0.74373968
H      2.72645606     1.71086800     1.53122244
H      1.34986691     0.92459678     2.27295362
H      3.58613709    -0.50500202     0.73336472
H      3.48167284    -0.39856485     2.46910214
H      2.68041089    -2.60269344     1.86453710
H      0.42399994    -2.97732718     1.49986576
H     -1.19366376    -1.47419922     0.69356731
H     -0.58468852    -0.36890469     1.89031875
H      0.04210517    -0.40544201    -1.10623524
      17
Molecule      18383 -1663.49810940   C1C2CCN=COC12
C     -0.11348916     1.43299837     0.02677322
C      1.32318812     0.96646324     0.12637447
C      2.03270856     0.84200520     1.45720400
C      2.72876754    -0.52066518     1.57399111
N      1.86527893    -1.67432254     1.76265367
C      0.65666645    -1.77167790     1.42949540
O     -0.21614164    -0.92968051     0.78832800
C      0.23135470    -0.01215496    -0.18440242
H     -0.61804061     1.67449580     0.95617108
H     -0.42752621     2.01981719    -0.82902516
H      1.97318829     1.20805313    -0.71105339
H      2.76988805     1.64589558     1.56963317
H      1.32414882     0.95134150     2.28584854
H      3.35528702    -0.69544128     0.68709511
H      3.42034651    -0.50838273     2.42524527
H      0.10173555    -2.66708162     1.71234368
H      0.15784674    -0.42393363    -1.18772937
      17
Molecule      18384 -1664.10867611   C1C2COC=NCC12
C     -0.08268040     1.49795010     0.03054666
C      1.29778204     0.88103221     0.05381474
C      2.07456696     0.79916844     1.33851433
O      2.73728579    -0.47197630     1.49207468
C      1.99988104    -1.61168194     1.58481165
N      0.77109551    -1.87510012     1.46825215
C     -0.25769929    -0.88870413     1.13375149
C      0.07734320     0.00068570    -0.05304352
H     -0.46899504     1.91728302     0.95454446
H     -0.38052955     2.04039296    -0.85967000
H      1.90540612     0.99186922    -0.83900044
H      2.88508201     1.53189794     1.36946948
H      1.43559494     0.97767566     2.20954643
H      2.69078663    -2.42566443     1.80904006
H     -1.17492555    -1.44572886     0.91476416
H     -0.49133475    -0.28229706     2.01794240
H     -0.09543998    -0.45498834    -1.02316524
      18
Molecule      18385 -1779.53339535   C1CC2OC2CC=C1
C     -0.02684305     1.34521699     0.40321817
C      1.16324808     2.25456244     0.07260184
C      2.51594101     1.69397911     0.45883237
O      2.54929806     0.64263508     1.43590093
C      3.00953431     0.35684645     0.10958423
C      2.30994710    -0.69332399    -0.72161149
C      0.81029472    -0.74178081    -0.84066934
C     -0.14403098     0.07211913    -0.39163664
H      0.01161170     1.09963013     1.47249561
H     -0.94449585     1.92633661     0.25864379
H      1.17015178     2.49847397    -0.99752685
H      1.02697583     3.20479446     0.60369957
H      3.28107346     2.45669549     0.62125511
H      4.09657061     0.25106425     0.05462745
H      2.74113216    -0.63272131    -1.73374965
H      2.64300955    -1.67406230    -0.34852594
H      0.47732953    -1.62118242    -1.39101056
H     -1.16823112    -0.22878608    -0.60552774
      16
Molecule      18386 -1539.69049116   C1OC=NCC2NC12
C      0.03449188     1.51509075    -0.03448696
O      1.40185552     1.90495030    -0.24906035
C      2.34332531     1.61780238     0.69264740
N      2.34650192     0.93404420     1.75301129
C      1.20591150     0.17466823     2.26364195
C      0.48318153    -0.66305099     1.21926605
N     -0.97966407    -0.49465874     1.12029556
C     -0.11055418     0.01665702     0.04321307
H     -0.35129079     1.97813613     0.87777631
H     -0.50867363     1.93563277    -0.88433171
H      3.26304618     2.12099335     0.39145670
H      1.58646880    -0.48158184     3.05346936
H      0.48550154     0.84205352     2.74895963
H      0.88619595    -1.65932469     1.05352777
H     -1.41547284    -1.36540491     0.82754952
H     -0.09881065    -0.51218475    -0.90661699
      15
Molecule      18387 -1475.57345615   C1OC=NCC2OC12
C      0.03705628     1.51096198    -0.03755184
O      1.40362429     1.88957830    -0.26101495
C      2.34082556     1.61761086     0.69003122
N      2.33802835     0.94146759     1.75499438
C      1.20655864     0.16765631     2.26188401
C      0.47630387    -0.66206644     1.21266254
O     -0.94350252    -0.49106387     1.09987338
C     -0.11368565     0.00913276     0.04939164
H     -0.34278183     1.97576317     0.87669288
H     -0.50924103     1.92715965    -0.88672106
H      3.25954588     2.12421446     0.39266484
H      1.59885087    -0.49886084     3.03639815
H      0.48357910     0.82111073     2.76277703
H      0.80623738    -1.69338761     1.09582288
H     -0.19238635    -0.52989844    -0.89362046
      20
Molecule      18388 -1965.50210159   C1C2CCCC=CC12
C      0.36965757     1.39621564    -0.50336186
C      1.38847288     0.36020411    -0.11144859
C      2.39269843     0.55509627     1.00969262
C      1.89747784     1.22761057     2.29315720
C      0.96328410     0.36435470     3.15379334
C     -0.41623387     0.09354450     2.61072496
C     -0.82401139    -0.03628988     1.34565434
C     -0.08058733     0.05139469     0.06574544
H      0.23628365     2.25560538     0.14401443
H      0.20432558     1.59991114    -1.55610656
H      1.83064415    -0.16187226    -0.95775875
H      2.81630126    -0.42453638     1.27304250
H      3.22801583     1.14375333     0.60670685
H      2.77636811     1.48104612     2.89829536
H      1.40585268     2.18040801     2.06226272
H      1.46498379    -0.59374527     3.36476414
H      0.85054529     0.84595185     4.13315604
H     -1.18123943    -0.02580151     3.37627734
H     -1.88432951    -0.24291311     1.20110796
H     -0.48610501    -0.62272066    -0.68541960
      17
Molecule      18389 -1664.80834917   C1C2CCOC=NC12
C     -0.14638650     1.38591756     0.11020112
C      1.31933795     1.01938362     0.05914016
C      2.16145348     0.95055922     1.31995966
C      2.70771011    -0.45166430     1.56598666
O      1.76033136    -1.32755871     2.19135072
C      0.54112610    -1.57315489     1.65281072
N     -0.11511849    -1.08893049     0.69019109
C      0.26109290    -0.03554947    -0.19534084
H     -0.57227780     1.56708629     1.09210708
H     -0.57416229     1.98702460    -0.68442011
H      1.86371959     1.34198512    -0.82479318
H      3.00524923     1.64514982     1.24066246
H      1.59307305     1.25727970     2.20539094
H      3.05249427    -0.90297661     0.62656955
H      3.54829276    -0.43400757     2.26526896
H      0.08189547    -2.36520941     2.24531136
H      0.12280960    -0.33276723    -1.23185755
      18
Molecule      18390 -1775.61522623   C1C2COCC=CC12
C      0.23056279     1.45891344    -0.41285529
C      1.35198957     0.49858456    -0.14511781
C      2.28655847     0.72782431     1.02647148
O      1.68008630     1.39996301     2.11050225
C      1.01971101     0.56838928     3.04325116
C     -0.26950166    -0.05931617     2.58869271
C     -0.70789398    -0.27195297     1.34599254
C     -0.07439354     0.03198661     0.04033888
H      0.07313328     2.23425962     0.32739370
H     -0.00132192     1.73511123    -1.43564489
H      1.86454963     0.09076801    -1.01397043
H      2.72271110    -0.22698335     1.36309933
H      3.11473576     1.36862242     0.69871002
H      1.71088308    -0.22055325     3.39519325
H      0.81683787     1.20775535     3.91123058
H     -0.90886693    -0.37616681     3.41153075
H     -1.68499924    -0.74309625     1.25221787
H     -0.44197919    -0.61000485    -0.75564236
      18
Molecule      18391 -1773.74650303   C1C2OCCC=CC12
C     -0.06055724     1.46851668     0.03477543
C      1.31554367     0.87886978     0.06928722
O      1.93678914     0.94311125     1.31440449
C      2.77669268    -0.15238274     1.64289969
C      2.15643136    -1.54319309     1.37979821
C      0.68772744    -1.62451671     1.72263181
C     -0.23510479    -0.94005596     1.04517432
C      0.11835264    -0.03677306    -0.08472215
H     -0.42804010     1.85195505     0.97994919
H     -0.37095788     2.02362446    -0.84320696
H      1.97693791     1.02345812    -0.78626716
H      3.73459529    -0.08106708     1.10350487
H      2.98677982    -0.02542582     2.70948167
H      2.29301289    -1.79800675     0.32260366
H      2.73530548    -2.27793407     1.94880061
H      0.38826085    -2.26335892     2.54934169
H     -1.28795592    -1.03638390     1.30318994
H     -0.05590756    -0.44098153    -1.08155524
      15
Molecule      18392 -1478.37465842   C1C2OCOC=NC12
C     -0.09077805     1.39436471     0.16604553
C      1.34882072     0.98339543     0.06377059
O      2.07897947     0.94301308     1.26075248
C      2.64030243    -0.29808404     1.52361329
O      1.76928707    -1.16396970     2.24886951
C      0.56155382    -1.50253582     1.72867406
N     -0.10098251    -1.08638846     0.73868501
C      0.26141492    -0.04407743    -0.16338938
H     -0.45275082     1.57906944     1.17121079
H     -0.52038240     2.02131844    -0.60660318
H      1.93791767     1.31340299    -0.79058610
H      2.95535097    -0.80144832     0.59908177
H      3.49124282    -0.14810042     2.19050581
H      0.13153125    -2.28207518     2.35656556
H      0.09366482    -0.33351357    -1.19744902
      19
Molecule      18393 -1840.18155802   C1CC=CC2NC2C1
C      0.03865178     1.52876672    -0.11223936
C      1.44231224     2.15105387     0.11464876
C      2.24180594     1.51104422     1.23015850
C      2.73886892     0.27534947     1.15100877
C      2.53296277    -0.58070600    -0.05246428
N      1.75735523    -1.83009327     0.12141512
C      1.17402833    -0.71079835    -0.64670420
C      0.00049501    -0.00749582     0.00833392
H     -0.67335851     1.94517828     0.60951763
H     -0.31343562     1.84442542    -1.10175045
H      2.01170570     2.06500594    -0.81784242
H      1.32891390     3.22368504     0.30024488
H      2.40765048     2.09477137     2.13264695
H      3.31315012    -0.14720578     1.97231539
H      3.37961177    -0.63496347    -0.73828542
H      2.11498156    -2.53995985    -0.51321355
H      1.12491015    -0.82182288    -1.72901800
H      0.01114186    -0.29042869     1.06383344
H     -0.94219744    -0.38644198    -0.40407070
      18
Molecule      18394 -1777.51030482   C1CC=CC2OC2C1
C      0.03719797     1.52566133    -0.11504490
C      1.43924134     2.15020413     0.11380125
C      2.24030404     1.51026494     1.22854210
C      2.73480556     0.27344689     1.15380831
C      2.52618020    -0.58414150    -0.04778729
O      1.76021070    -1.79010236     0.11085795
C      1.18232053    -0.71216927    -0.63701554
C      0.00221489    -0.01111410     0.00912781
H     -0.67778098     1.93989944     0.60465738
H     -0.31358925     1.83840285    -1.10544392
H      2.00950182     2.06905576    -0.81853555
H      1.32338841     3.22177661     0.30221295
H      2.41484031     2.09836203     2.12656139
H      3.31960369    -0.14638699     1.96879424
H      3.39382013    -0.71820854    -0.69808578
H      1.11354464    -0.90595058    -1.70854204
H      0.01340032    -0.29203181     1.06509126
H     -0.93595539    -0.39371512    -0.40825824
      17
Molecule      18395 -1648.94428228   C1OCC2NC2C=C1
C      0.27667649     1.27071500    -0.50828316
O      0.54170192     2.26409253     0.45842630
C      1.67992488     2.05372607     1.25334795
C      1.48802569     1.08319770     2.40360762
N      0.20261204     1.11201223     3.10244869
C      0.60667834    -0.11550580     2.35938154
C     -0.19656644    -0.57463067     1.19868404
C     -0.32936578    -0.01185721    -0.00212123
H     -0.42256433     1.73141060    -1.21579181
H      1.19591119     1.04431875    -1.08125365
H      2.53291957     1.71588868     0.63877850
H      1.94075328     3.03482783     1.66863633
H      2.39242563     0.98197134     3.00678044
H      0.33705516     0.96890225     4.10048816
H      0.93724855    -0.94426765     2.98456211
H     -0.72477895    -1.51051845     1.37143549
H     -0.94877517    -0.52441238    -0.73673385
      16
Molecule      18396 -1586.53721057   C1OCC2OC2C=C1
C      0.21416235     1.30475812    -0.42289633
O      0.54494261     2.25242859     0.56775498
C      1.73290938     2.01448746     1.27601729
C      1.61793087     0.99042205     2.38756094
O      0.41597378     0.98444212     3.14207964
C      0.73833719    -0.19012920     2.35906986
C     -0.13900779    -0.60853013     1.23670674
C     -0.34901668    -0.00195613     0.06813178
H     -0.53632106     1.79287118    -1.05536127
H      1.08793131     1.10717170    -1.07199594
H      2.55485431     1.71770096     0.60116517
H      2.00922322     2.97546956     1.72638600
H      2.53334962     0.91544824     2.98394367
H      1.04335895    -1.02678067     2.98967049
H     -0.64402075    -1.55692073     1.40583805
H     -1.00765849    -0.49340953    -0.64652590
      22
Molecule      18397 -2099.23629211   C1C2CCCCCC12
C     -0.03505812     1.55232779     0.04114391
C      1.28488879     0.81816686     0.02514305
C      2.20979030     0.79013158     1.22854980
C      2.80189942    -0.60647143     1.49748941
C      1.85563662    -1.57696368     2.22698802
C      0.54668711    -1.95854939     1.51250961
C     -0.40878072    -0.77979409     1.24598203
C     -0.00953685     0.04209665     0.03374312
H     -0.32390659     2.04432570     0.96558254
H     -0.35432573     2.07493515    -0.85437600
H      1.81361073     0.82260877    -0.92543001
H      3.02220758     1.50928839     1.06664088
H      1.68124219     1.13634537     2.12558686
H      3.12623891    -1.04946870     0.54586620
H      3.70782456    -0.50044895     2.10739638
H      2.40977723    -2.49883151     2.44475252
H      1.60191141    -1.14289162     3.20520454
H      0.77527813    -2.45895757     0.56152694
H      0.03232778    -2.70403258     2.13187778
H     -1.42743412    -1.15842101     1.09628273
H     -0.45631870    -0.14519006     2.13980535
H     -0.27185131    -0.42774948    -0.91155556
      20
Molecule      18398 -1909.38769483   C1C2CCCCOC12
C     -0.06100725     1.49703888     0.05656317
C      1.29304279     0.81139881     0.02629853
C      2.18528170     0.78796572     1.25605635
C      2.73382645    -0.61541398     1.57390274
C      1.70466143    -1.54509142     2.23664890
C      0.44431180    -1.84219977     1.42026205
O     -0.35104010    -0.68396258     1.17698013
C      0.02038109     0.00248222     0.02106193
H     -0.36558587     1.93820014     0.99960522
H     -0.41495170     2.01922456    -0.82541079
H      1.82862758     0.84415386    -0.91955527
H      3.01722164     1.48551552     1.10326802
H      1.63269849     1.15833864     2.12709002
H      3.11441994    -1.07618395     0.65201953
H      3.59514025    -0.52324119     2.24693225
H      2.18086507    -2.50562489     2.47554217
H      1.39067706    -1.10702502     3.19314953
H      0.70524274    -2.32761189     0.46716657
H     -0.19531077    -2.53513506     1.97821793
H     -0.25854930    -0.50666629    -0.90322835
      20
Molecule      18399 -1908.33285141   C1C2CCCOCC12
C     -0.04441698     1.53694613     0.06273542
C      1.27697800     0.81145760     0.01495462
C      2.21962136     0.76204987     1.20656849
C      2.71583324    -0.66316548     1.50967384
C      1.68609911    -1.55494680     2.21858794
O      0.52128690    -1.87522298     1.48011204
C     -0.36421606    -0.78572315     1.26717362
C     -0.01071091     0.02521273     0.03797133
H     -0.31865803     2.01786808     0.99745664
H     -0.38971482     2.06279184    -0.82072706
H      1.78694021     0.82120271    -0.94506118
H      3.07537158     1.41966486     1.01314050
H      1.72919804     1.16907059     2.10020574
H      3.03693954    -1.15077463     0.58103433
H      3.59724176    -0.61562772     2.16328365
H      2.14754586    -2.51845718     2.46057386
H      1.39940653    -1.07853594     3.17348270
H     -1.36172299    -1.22431992     1.15168237
H     -0.39357168    -0.14425771     2.16186146
H     -0.29197468    -0.44945076    -0.89774057
      20
Molecule      18400 -1908.13581344   C1C2CCOCCC12
C     -0.03803114     1.55763016     0.08131950
C      1.28266322     0.82836647     0.01936925
C      2.22858437     0.76431375     1.20701102
C      2.71416780    -0.65958587     1.52016607
O      1.77837763    -1.43693000     2.24548173
C      0.64621801    -1.90392794     1.53401835
C     -0.38749778    -0.80985474     1.22453346
C     -0.01279546     0.04884904     0.02804279
H     -0.30855258     2.01772261     1.02730950
H     -0.37504161     2.10800053    -0.79063013
H      1.79134486     0.85948132    -0.94109892
H      3.10039124     1.40199809     1.01215617
H      1.75415224     1.15948350     2.11238324
H      3.00107711    -1.17457073     0.58751653
H      3.60138670    -0.61557778     2.16132022
H      0.95768260    -2.40414124     0.60120652
H      0.19815782    -2.66338962     2.18412016
H     -1.36108661    -1.28259020     1.04204263
H     -0.50555137    -0.20024200     2.12751717
H     -0.28794346    -0.39169624    -0.92717309
      19
Molecule      18401 -1780.25754128   C1C2CCOCCN12
C      0.00427854     1.50387796     0.07159634
C      1.28207056     0.73775673     0.03070938
C      2.23323095     0.67238135     1.21168568
C      2.67531210    -0.76418156     1.53432245
O      1.70593584    -1.50756976     2.24911181
C      0.53115738    -1.85505600     1.53712861
C     -0.40014274    -0.67271635     1.25689543
N     -0.00846579     0.04465980     0.04367845
H     -0.24377455     1.99504305     1.01251790
H     -0.38088361     2.00434050    -0.81348035
H      1.78454583     0.64976415    -0.93298650
H      3.12046977     1.27377739     0.97702682
H      1.78945362     1.10404089     2.11479053
H      2.95759011    -1.28804070     0.60502531
H      3.55528090    -0.74413652     2.18539983
H      0.78018545    -2.35349695     0.58661961
H      0.01542716    -2.57877059     2.17626256
H     -1.41937917    -1.04736303     1.09887484
H     -0.42613562    -0.03670573     2.15619147
      18
Molecule      18402 -1722.61828651   C1C2CCOCOC12
C     -0.07389214     1.48709408     0.08938896
C      1.28649925     0.81793570     0.02992844
C      2.18696437     0.75632434     1.25458160
C      2.64032372    -0.66961775     1.59299538
O      1.62870723    -1.43791002     2.23155884
C      0.53952041    -1.80084154     1.43590443
O     -0.33699113    -0.73466159     1.14069613
C      0.02202432    -0.00430674     0.00104404
H     -0.37913163     1.88920143     1.04931476
H     -0.43486812     2.03738131    -0.77227577
H      1.81492821     0.88651151    -0.91749175
H      3.07173850     1.38285919     1.08826697
H      1.67554232     1.15866791     2.13479882
H      2.99075673    -1.18605069     0.68375361
H      3.47097655    -0.64398786     2.30534967
H      0.88434561    -2.27179336     0.49851121
H     -0.03670504    -2.51468755     2.02930653
H     -0.25788558    -0.48614388    -0.93583106
      19
Molecule      18403 -1779.99273228   C1C2COCCCN12
C      0.02863866     1.49447455     0.05370565
C      1.30589270     0.72308009     0.04157111
C      2.20760604     0.67519451     1.25709422
O      2.72353139    -0.62599098     1.48483958
C      1.85780950    -1.46995075     2.22479123
C      0.54373907    -1.85462731     1.53102333
C     -0.39424191    -0.67511616     1.24793927
N      0.01367465     0.03757100     0.03607857
H     -0.23927848     1.99595895     0.98403480
H     -0.32917377     1.99106402    -0.84448319
H      1.84180597     0.62256736    -0.90123431
H      3.07353721     1.32508775     1.08870211
H      1.68914739     1.04377450     2.15507154
H      2.44142453    -2.37313093     2.43022776
H      1.62573399    -0.99805437     3.19621630
H      0.75687569    -2.37228838     0.58920477
H      0.03136115    -2.57072707     2.18606054
H     -1.41371836    -1.03950490     1.07675720
H     -0.44369592    -0.02072524     2.13538082
      18
Molecule      18404 -1717.79775877   C1C2COCCOC12
C     -0.04198230     1.49482732     0.06875201
C      1.31531819     0.81158002     0.03486145
C      2.16642635     0.76056727     1.28941051
O      2.68315497    -0.53739542     1.55439355
C      1.77786047    -1.38419781     2.23455358
C      0.54894722    -1.80160010     1.42638861
O     -0.32226852    -0.70789163     1.15282119
C      0.04408134     0.00332904     0.00813372
H     -0.35408653     1.92155454     1.01599507
H     -0.38388740     2.03372504    -0.80749497
H      1.87216274     0.85964743    -0.89630587
H      3.03692206     1.41505219     1.17774915
H      1.59017137     1.11567541     2.15598478
H      2.34500378    -2.28262688     2.50561612
H      1.43440758    -0.90337932     3.16570774
H      0.85806129    -2.29205312     0.49259305
H     -0.03033332    -2.52148679     2.01697073
H     -0.22141591    -0.49355789    -0.92573779
      18
Molecule      18405 -1721.76361862   C1C2COCOCC12
C     -0.02042308     1.52858854     0.07825335
C      1.29998491     0.79807232     0.02457277
C      2.20488631     0.72035201     1.23906102
O      2.66220623    -0.60340217     1.49330120
C      1.76077285    -1.40296415     2.21129134
O      0.62545086    -1.83067959     1.50737374
C     -0.33376832    -0.80935231     1.25658982
C      0.00799538     0.01954938     0.03348314
H     -0.29769941     1.99947451     1.01702157
H     -0.35267773     2.06993290    -0.80054542
H      1.82785067     0.81580004    -0.92403953
H      3.10249374     1.32732925     1.08407190
H      1.69432029     1.11463257     2.13166305
H      2.30887471    -2.30952489     2.47772936
H      1.44346235    -0.86587360     3.12633789
H     -1.29133749    -1.32022691     1.11442301
H     -0.43475283    -0.16826655     2.14635642
H     -0.26389447    -0.44465715    -0.90960161
      18
Molecule      18406 -1717.25433557   C1C2OCCCOC12
C     -0.00379618     1.50165965     0.09358675
C      1.31344829     0.77828856     0.02476942
O      2.10191851     0.80372015     1.17089912
C      2.68655632    -0.45605155     1.48527392
C      1.73342836    -1.36722281     2.26165745
C      0.47360061    -1.78484233     1.50015544
O     -0.36669085    -0.67857913     1.18750384
C      0.01496008    -0.00139496     0.03350907
H     -0.24899501     1.92088857     1.06250570
H     -0.34859973     2.06626448    -0.76484063
H      1.87530073     0.80647588    -0.91066376
H      3.03891481    -0.95291692     0.56767664
H      3.56559598    -0.23309737     2.09910619
H      2.27943983    -2.27321070     2.55940170
H      1.43040595    -0.85228325     3.18043128
H      0.73749539    -2.33482265     0.58315089
H     -0.13021760    -2.45228767     2.12395781
H     -0.28321276    -0.48960364    -0.89614359
      18
Molecule      18407 -1721.97885436   C1CC2OC2CCO1
C     -0.02751321     1.38159974     0.04077914
C      1.31264185     2.12783794    -0.04776488
C      1.90355837     2.12166617    -1.44711091
O      3.24997872     1.66432931    -1.61486135
C      2.19228692     0.86836558    -2.16064109
C      1.91550825    -0.48907435    -1.53763274
C      0.44585060    -0.67316650    -1.12904395
O      0.10475171    -0.02689061     0.08302100
H     -0.53394219     1.64917471     0.97386855
H     -0.68624031     1.68071709    -0.79230301
H      1.16761292     3.16287921     0.28332938
H      2.01826253     1.66282583     0.64732189
H      1.66270437     2.99463969    -2.05637909
H      2.14600876     0.89674240    -3.25075779
H      2.19098714    -1.27940336    -2.24577038
H      2.54357162    -0.61741248    -0.65087003
H     -0.22071144    -0.34003635    -1.94276252
H      0.24569558    -1.73505914    -0.95284948
      20
Molecule      18408 -1913.65789677   C1CCC2OC2CC1
C     -0.01686926     1.51048663     0.01327833
C      1.36648484     2.18636165     0.00848478
C      2.23160572     1.88858769     1.24811914
C      2.88865198     0.52408243     1.17123768
O      2.85165588    -0.32252005     2.32680107
C      2.09750194    -0.71251434     1.17242311
C      0.58331179    -0.68775743     1.25058872
C     -0.05071863    -0.02878114     0.01060774
H     -0.57405834     1.86780633     0.89103108
H     -0.57478394     1.86659053    -0.86163578
H      1.91736155     1.89763508    -0.89741534
H      1.21259521     3.26940841    -0.06542816
H      3.00866513     2.65415266     1.35265422
H      1.62102735     1.93959047     2.15580118
H      3.84570193     0.50315820     0.64612216
H      2.51716766    -1.57339086     0.64811313
H      0.21401096    -1.71399618     1.35684137
H      0.28188525    -0.15353807     2.15780733
H     -1.09860990    -0.34309330    -0.06196642
H      0.44152346    -0.40915675    -0.89520422
      19
Molecule      18409 -1784.60618190   C1COCC2NC2C1
C     -0.01488489     1.53286496     0.06214494
C      1.43393494     2.03781532    -0.00422971
O      2.10498862     1.84619784    -1.23761427
C      2.44064942     0.49874535    -1.52684485
C      1.30305003    -0.24646122    -2.19976585
N      0.98988202    -1.59679849    -1.69100566
C      0.03684634    -0.49524751    -1.46653707
C     -0.16012447     0.00473353    -0.04593326
H     -0.42753110     1.87285434     1.02107852
H     -0.60223404     2.02287959    -0.72439465
H      1.44694167     3.11997638     0.16439255
H      2.01457729     1.56883637     0.80943821
H      3.31238464     0.53701738    -2.18930972
H      2.73729150    -0.03828825    -0.61485019
H      1.21715687    -0.07991724    -3.27179436
H      0.67372404    -2.19407956    -2.45030712
H     -0.86470888    -0.49136016    -2.07761692
H      0.56833833    -0.48694824     0.60836860
H     -1.15012180    -0.30186710     0.31128731
      18
Molecule      18410 -1721.26663112   C1COCC2OC2C1
C     -0.01567986     1.53310898     0.06044534
C      1.43208349     2.03910286    -0.00526453
O      2.10073571     1.84549322    -1.24038814
C      2.44093068     0.50034886    -1.52810531
C      1.30000343    -0.25066004    -2.19684289
O      0.97847228    -1.55509764    -1.69539608
C      0.04655228    -0.49140581    -1.47170272
C     -0.15727876     0.00468276    -0.05043114
H     -0.43033377     1.86892503     1.01953506
H     -0.60408567     2.02321951    -0.72501604
H      1.44491116     3.12129330     0.16103093
H      2.01452383     1.57114871     0.80736116
H      3.30775736     0.54064076    -2.19565628
H      2.74012911    -0.03916132    -0.61799957
H      1.25435287    -0.16937035    -3.28312211
H     -0.86113139    -0.57453188    -2.07140288
H      0.57192562    -0.48853262     0.60197264
H     -1.14766355    -0.30508898     0.30011436
      17
Molecule      18411 -1597.47846567   C1OCC2NC2CO1
C      0.00326799     1.39960545     0.12293173
O      1.26267714     1.99901624    -0.03186287
C      2.15712003     1.78583133     1.05249307
C      2.85119316     0.43702497     0.96702501
N      2.80679266    -0.41746974     2.16801053
C      2.04350253    -0.80780654     0.96820812
C      0.52900818    -0.72345806     1.05487804
O     -0.03108142     0.00504240    -0.02996831
H     -0.41333902     1.67085390     1.11127997
H     -0.62148161     1.80420534    -0.67653090
H      2.88865376     2.59856155     1.00798317
H      1.62835044     1.85920539     2.01357915
H      3.75869268     0.41822192     0.36755813
H      3.65715141    -0.96914137     2.24341222
H      2.42993755    -1.62969026     0.36950534
H      0.08485478    -1.72273272     1.01209109
H      0.24737481    -0.26918854     2.01560128
      16
Molecule      18412 -1533.28487450   C1OCC2OC2CO1
C      0.00272875     1.39989887     0.12532313
O      1.26259257     1.99723126    -0.03420764
C      2.16018095     1.78656599     1.04572707
C      2.84781048     0.42965536     0.97190514
O      2.78635245    -0.40414849     2.13532876
C      2.04885486    -0.80170786     0.97317297
C      0.52958115    -0.72654095     1.04832349
O     -0.02956704     0.00574181    -0.03214810
H     -0.40905188     1.66810359     1.11619590
H     -0.62452920     1.80606597    -0.67088646
H      2.89843646     2.59139396     0.98904646
H      1.64031153     1.86713636     2.01156925
H      3.81004035     0.40792196     0.46103777
H      2.46029871    -1.67231920     0.46317922
H      0.09535999    -1.72875358     0.99351482
H      0.24508862    -0.28320987     2.01379149
      13
Molecule      18413 -1369.43901460   N=C1OC2C(C#C)C12
N     -0.05681361     1.21365041    -0.01975339
C     -0.06409815    -0.03485568     0.03575532
O      0.99294433    -0.94772135     0.14969404
C      0.06887000    -2.03969613    -0.03746877
C     -0.91423096    -2.09654535     1.09503537
C     -0.60836056    -1.70271853     2.43905599
C     -0.36380669    -1.38419248     3.57155057
C     -1.10820737    -1.09975151    -0.07372314
H      0.89114161     1.58482914     0.06003524
H      0.37754710    -2.85889045    -0.67219264
H     -1.60683268    -2.93184418     1.00504463
H     -0.14105796    -1.09497522     4.56856974
H     -2.00869707    -1.07435451    -0.66857006
      12
Molecule      18414 -1285.31886024   N=C1OC2C(C#N)C12
N     -0.06054747     1.20911665     0.00555479
C     -0.06415234    -0.03679848     0.05403138
O      0.99064309    -0.95714296     0.17592540
C      0.06891891    -2.04166703    -0.03459913
C     -0.92789698    -2.10482857     1.08606724
C     -0.61364918    -1.70697817     2.43308344
N     -0.37011528    -1.40326225     3.52120535
C     -1.10794716    -1.10319650    -0.07424610
H      0.88083984     1.59253956     0.10079249
H      0.38240032    -2.86567899    -0.66005410
H     -1.62170693    -2.93873656     1.01752003
H     -2.00798212    -1.07580846    -0.66965652
      14
Molecule      18415 -1498.81577937   O=C1CC2C(C#C)C12
O      0.01711827     0.03434870    -0.09997562
C      0.01808937     1.22229805     0.03741267
C     -1.11397634     2.28200335     0.13877860
C     -0.02291637     3.34989847    -0.03050671
C      0.96468448     3.26704126     1.09573397
C      0.62002535     2.87340848     2.43447296
C      0.33634806     2.55846298     3.55968137
C      1.08737591     2.27678185    -0.07439091
H     -1.78125997     2.19395935    -0.72303248
H     -1.70033588     2.31365651     1.05950147
H     -0.09742544     4.23091799    -0.65377900
H      1.74487368     4.02313526     1.04470569
H      0.09046322     2.27126239     4.55207494
H      2.00595870     2.21938935    -0.64515497
      13
Molecule      18416 -1377.16114612   O=C1CC2C(C#C)N12
O      0.02675106     0.01281086     0.04658423
C     -0.02118414     1.19831926     0.07950773
C     -1.12811736     2.26590728     0.13594874
C      0.02113918     3.26533680     0.04266525
C      1.01990631     3.06950421     1.11581305
C      0.69059355     2.57521745     2.42319348
C      0.43293789     2.17348529     3.52647813
N      1.07047765     2.16255811    -0.09456056
H     -1.75874720     2.23232634    -0.75569567
H     -1.75178907     2.29001717     1.03139477
H      0.05501472     4.12573154    -0.61449654
H      1.87041399     3.74587325     1.09328628
H      0.20747024     1.81117721     4.49941393
      13
Molecule      18417 -1415.03824518   O=C1CC2C(C#N)C12
O      0.01841816     0.03348793    -0.08635887
C      0.01645297     1.21911192     0.05175383
C     -1.11271098     2.28150752     0.15663647
C     -0.02089642     3.34721023    -0.02932884
C      0.97682836     3.27261539     1.08802988
C      0.61771711     2.88274986     2.42910125
N      0.32059216     2.58438114     3.50606479
C      1.08945518     2.27612866    -0.07054358
H     -1.78637119     2.19115632    -0.69954411
H     -1.69522500     2.32060899     1.07973872
H     -0.09815248     4.23041247    -0.64847705
H      1.75543203     4.02925486     1.05670679
H      2.00708512     2.21740529    -0.64234506
      12
Molecule      18418 -1291.53183149   O=C1CC2C(C#N)N12
O      0.03432221     0.01108228     0.00931842
C     -0.02104835     1.19241501     0.06846431
C     -1.12605927     2.25984388     0.15445227
C      0.01992264     3.26284100     0.05202098
C      1.03695250     3.05932730     1.10592046
C      0.69586416     2.55419714     2.41479292
N      0.42239425     2.16998804     3.47038281
N      1.07344724     2.16851821    -0.10201728
H     -1.77079583     2.23497503    -0.72709722
H     -1.73833076     2.27472912     1.05819073
H      0.04568673     4.13434414    -0.58989281
H      1.88570350     3.73666751     1.11136178
      13
Molecule      18419 -1369.73206152   O=C1CN2C(C#C)C12
O      0.03451410     0.01788375    -0.08161942
C      0.00725250     1.20577994     0.03845610
C     -1.09860558     2.28005223     0.00785486
N     -0.04382377     3.34631645    -0.17022783
C      0.78951447     3.31748366     1.04633702
C      0.28455686     3.00365452     2.35520798
C     -0.12647607     2.78525145     3.46372030
C      1.04959333     2.29171397    -0.02194740
H     -1.70575027     2.19915925    -0.89719076
H     -1.73624597     2.40717791     0.88407544
H      1.51000841     4.13276796     1.03640673
H     -0.48501190     2.57962625     4.44240833
H      1.97078755     2.29192273    -0.59442088
      12
Molecule      18420 -1284.44599457   O=C1CN2C(C#N)C12
O      0.02856387     0.01715454    -0.04146201
C      0.00135157     1.20402271     0.06389205
C     -1.10114477     2.28282169     0.02092586
N     -0.04023008     3.34338945    -0.17549856
C      0.79610233     3.33334347     1.03227736
C      0.27501640     3.02404902     2.34366363
N     -0.14468398     2.81387360     3.40027519
C      1.04943894     2.29018487    -0.01549819
H     -1.70836876     2.19328288    -0.88279627
H     -1.74198892     2.42656387     0.89288158
H      1.51326861     4.14995837     1.03994683
H      1.97203562     2.28425993    -0.58524693
      13
Molecule      18421 -1385.43611349   O=C1NC2C(C#C)C12
O      0.01466949     0.05797286     0.11797077
C      0.03188229     1.24911675     0.03457001
N     -1.00558256     2.21236728     0.04893771
C     -0.05534663     3.31807739    -0.04346834
C      0.95917834     3.29785294     1.07703524
C      0.64117153     2.86062673     2.40585826
C      0.35970543     2.50357257     3.51896063
C      1.09136605     2.33532271    -0.12693640
H     -1.74805646     2.18535401     0.73959950
H     -0.26013129     4.18403893    -0.65879489
H      1.68595840     4.10664969     1.02310248
H      0.12255220     2.17853868     4.50187394
H      1.97195632     2.33068688    -0.75293487
      12
Molecule      18422 -1301.26826841   O=C1NC2C(C#N)C12
O      0.01283271     0.05399871     0.10445719
C      0.02737217     1.24372870     0.03373735
N     -1.00359316     2.21125516     0.05017127
C     -0.05478685     3.31459061    -0.04129132
C      0.96180606     3.29478290     1.07932834
C      0.61720244     2.85320473     2.40538512
N      0.31528014     2.51617931     3.46947413
C      1.09276157     2.33435255    -0.11830100
H     -1.77593062     2.18461033     0.70698072
H     -0.25586009     4.18762285    -0.64702519
H      1.68838350     4.10315193     1.05645468
H      1.97738518     2.33169177    -0.73833081
      12
Molecule      18423 -1319.42776494   O=C1OC2C(C#C)C12
O     -0.04464975     0.07667924    -0.02448744
C      0.04229339     1.25608057     0.03082294
O     -0.99218011     2.18073795     0.18278593
C     -0.05910036     3.26695712    -0.01446599
C      0.94004765     3.30262592     1.10070710
C      0.65660725     2.88279612     2.44214011
C      0.43206083     2.54121465     3.57173677
C      1.10692911     2.32145688    -0.09051345
H     -0.37172067     4.08858410    -0.64302280
H      1.64277863     4.13002335     1.01464261
H      0.22384605     2.23193429     4.56629523
H      1.99682326     2.29571005    -0.70151018
      11
Molecule      18424 -1234.31238056   O=C1OC2C(C#N)C12
O     -0.04435374     0.07542820    -0.01017029
C      0.04114462     1.25209038     0.04961926
O     -0.99068850     2.18218744     0.21121113
C     -0.06155884     3.26312630    -0.00706290
C      0.94984921     3.30808548     1.09626572
C      0.66106309     2.89109930     2.44399283
N      0.44418013     2.57446460     3.53384093
C      1.10672255     2.32086833    -0.08274971
H     -0.37765076     4.08785165    -0.62915795
H      1.65163661     4.13589843     1.02900143
H      1.99588734     2.29388380    -0.69466896
      13
Molecule      18425 -1345.20648143   N=C1OC2C(C=O)C12
N     -0.00258228     1.21416173    -0.06953999
C     -0.03856613    -0.03118517     0.02282199
O      0.99468968    -0.96266191     0.20847905
C      0.05083753    -2.04049445    -0.00285314
C     -0.97578201    -2.06825317     1.08818863
C     -0.71285746    -1.63253784     2.48994329
O     -1.24399959    -2.14855444     3.44149073
C     -1.09759512    -1.08059831    -0.10223574
H      0.94856691     1.57298353     0.02664170
H      0.36760536    -2.87501466    -0.61262802
H     -1.68444574    -2.88885305     1.01689837
H      0.00654196    -0.79861622     2.60644624
H     -1.97689185    -1.05235062    -0.72755903
      14
Molecule      18426 -1473.27551647   O=CC1C2CC(=O)C12
O     -0.02733163     0.05052955     0.38979401
C     -0.01635950     1.19511834     0.01241971
C      1.23071197     2.00661151    -0.07796945
C      1.55784377     2.97132481    -1.18112287
C      0.30194794     3.64005357    -1.76188773
C      0.03496267     4.19299604    -0.33325058
O     -0.72916650     5.00458338     0.10013920
C      1.25945584     3.51512240     0.22765191
H     -0.95646517     1.71248998    -0.27517599
H      2.09053995     1.48036865     0.32711769
H      2.52313462     2.93625359    -1.66828476
H      0.54059100     4.47413692    -2.42862012
H     -0.45321149     3.01181519    -2.23867702
H      1.91225988     3.89022588     1.00587920
      13
Molecule      18427 -1351.61774568   O=CC1C2CC(=O)N12
O     -0.23769124     0.31142327     0.66885521
C      0.11164176     1.13793078    -0.13663082
C      1.30234651     2.02638596     0.01587354
C      1.49724407     2.89262799     1.21167844
C      0.97576105     2.28088865     2.51000999
C      1.89292543     1.09592051     2.16194671
O      2.27839616     0.11673075     2.70601965
N      2.43242936     1.72533932     0.93598134
H     -0.46185390     1.31364684    -1.07184431
H      1.65907973     2.44456013    -0.92280093
H      1.85318615     3.91004730     1.10111375
H      1.32506698     2.80991186     3.40029440
H     -0.09009683     2.07123807     2.59927734
      13
Molecule      18428 -1342.34692078   O=CC1C2N1CC2=O
O     -0.26068989     0.11849504     0.35929427
C      0.02443954     1.18057387    -0.13247935
C      1.29376268     1.95940546     0.06441425
C      1.52780435     2.90915009     1.20968834
N      2.39697076     1.67819293     0.96721599
C      1.82927948     1.03050980     2.21717947
C      1.02880227     2.31194616     2.50406000
O      0.44701454     2.75618390     3.44773328
H     -0.66472404     1.68738298    -0.84492608
H      1.64041840     2.37359025    -0.88355047
H      1.85839483     3.92805475     1.03922053
H      1.29401167     0.09866596     2.05126196
H      2.62831577     0.90059430     2.95180323
      13
Molecule      18429 -1359.31665935   O=CC1C2NC(=O)C12
O     -0.81772025     1.21817965    -0.09641261
C      0.29310861     0.98433544     0.31229637
C      1.45608146     1.92469638     0.23336531
C      1.36081074     3.35164555    -0.20268336
N      0.09399325     3.98077587     0.18822733
C      0.31235477     3.69355788     1.55333091
O     -0.35281360     3.88234585     2.52766912
C      1.67595876     3.07288558     1.25360981
H      0.53174929     0.00988994     0.79169547
H      2.39593032     1.42195065     0.00824776
H      1.99741183     3.80413233    -0.95155835
H     -0.77872102     3.71339719    -0.25396688
H      2.59956485     3.16410996     1.80715242
      12
Molecule      18430 -1294.96054323   O=CC1C2OC(=O)C12
O     -0.06813171     0.04663063    -0.27587231
C     -0.02615440     1.18471841     0.11706668
C      1.22516459     2.00106588     0.06837946
C      1.25006711     3.48019068    -0.13875356
O      0.04583021     4.08791337     0.39647995
C      0.43413968     3.71970982     1.68812498
O     -0.08218840     4.02012286     2.70990092
C      1.65374654     2.96786585     1.20900476
H     -0.91707246     1.69128590     0.53667539
H      2.07052666     1.46513177    -0.35498206
H      1.78975801     4.02552532    -0.89948035
H      2.60728542     2.87369388     1.70633382
      13
Molecule      18431 -1351.97605359   O=CN1C2CC(=O)C12
O      0.09544037     0.08826024    -0.38592886
C      0.05997017     1.22598538     0.00754367
N      1.11949678     1.90020858     0.60631419
C      1.76500573     3.07294544     0.05210433
C      2.60886515     3.68093573     1.18085736
C      3.37979903     2.32203971     1.22020925
O      4.37644774     1.95808271     1.76301690
C      2.49505913     1.73656600     0.12386231
H     -0.85605880     1.84594360     0.01091814
H      1.38933967     3.55572840    -0.84071341
H      3.28114332     4.47943051     0.85404649
H      2.07181911     3.98490781     2.08059891
H      2.70596004     0.99759571    -0.63838786
      18
Molecule      18432 -1797.45506579   CC1CC2C(C#C)C12
C     -0.34509540     1.52087502    -0.00300421
C      0.01946910     0.04187049     0.00749963
C      1.17324849    -0.51220850    -0.90353504
C      1.76676315    -1.22249470     0.32020467
C      2.18358478    -0.21195681     1.36823399
C      2.78424265     1.05751662     1.06366022
C      3.34181911     2.09795764     0.82739155
C      0.71654310    -0.58721794     1.22505048
H      0.52535044     2.15243990     0.18416383
H     -0.77154735     1.80540285    -0.97168260
H     -1.09541960     1.74017662     0.76523150
H     -0.88015447    -0.54892527    -0.19688231
H      0.81587066    -1.19227379    -1.67895609
H      1.82640072     0.23675134    -1.36081805
H      2.16937667    -2.22818824     0.33646867
H      2.62217269    -0.68769188     2.24345658
H      3.81895589     3.02319108     0.61893702
H      0.20317271    -1.01653135     2.07870512
      17
Molecule      18433 -1670.07942871   CC1CC2C(C#C)N12
C     -0.56631380     1.43523047     0.00779675
C     -0.03130265     0.01567857    -0.01450733
C      1.04697090    -0.46429156    -1.02942442
C      1.79793884    -1.00333235     0.18574614
C      2.17164860     0.08764123     1.11904421
C      2.57064006     1.40067172     0.69307441
C      2.99276800     2.48128325     0.37236633
N      0.78380210    -0.46606668     1.17227274
H      0.22835754     2.18105966    -0.00264916
H     -1.20841180     1.60181742    -0.86441993
H     -1.17383121     1.58964383     0.90587504
H     -0.87859724    -0.67636609    -0.05029818
H      0.69064071    -1.23127352    -1.71847849
H      1.57851841     0.30702444    -1.59359491
H      2.22148885    -1.99829295     0.28331907
H      2.70315618    -0.24422660     2.00871384
H      3.34491657     3.44225717     0.08884737
      17
Molecule      18434 -1715.93593818   CC1CC2C(C#N)C12
C     -0.28270954     1.55312874     0.00374886
C      0.04077755     0.06488420     0.01235860
C      1.17864705    -0.52057674    -0.90007476
C      1.75450157    -1.24616892     0.32306469
C      2.19328725    -0.24839176     1.37361987
C      2.79973842     1.01499181     1.04497931
N      3.31125608     2.01856603     0.77877901
C      0.71933048    -0.58917901     1.22780327
H      0.60171673     2.17019101     0.17554919
H     -0.71151422     1.84397145    -0.96149777
H     -1.01958234     1.79311277     0.77834108
H     -0.87452861    -0.50125924    -0.18978500
H      0.80296079    -1.19491854    -1.67113949
H      1.84917031     0.20848593    -1.36377218
H      2.14396650    -2.25650395     0.34332782
H      2.64081371    -0.70842733     2.25032665
H      0.20192562    -1.00137330     2.08678904
      16
Molecule      18435 -1587.31281228   CC1CC2C(C#N)N12
C     -0.48584546     1.48960499     0.00365439
C     -0.00862575     0.05014277    -0.01048972
C      1.04940856    -0.47769869    -1.02435316
C      1.78610614    -1.03208631     0.19207973
C      2.19182532     0.04942141     1.12347863
C      2.60898396     1.34993266     0.66228651
N      2.99396412     2.38178142     0.30695652
N      0.79370748    -0.45873760     1.17788774
H      0.33093558     2.21110434    -0.03147470
H     -1.13175837     1.66793683    -0.86293254
H     -1.07659240     1.67744912     0.90621380
H     -0.88034913    -0.61007520    -0.03434641
H      0.66506667    -1.24180718    -1.70075140
H      1.60183785     0.26669929    -1.60398777
H      2.18867955    -2.03412287     0.29938316
H      2.73201112    -0.26518038     2.01237026
      17
Molecule      18436 -1670.22438340   CC1CN2C(C#C)C12
C     -0.30585837     1.54222152    -0.01968823
C      0.00147792     0.05097248     0.02436910
C      1.10451431    -0.58799858    -0.86740818
N      1.70418856    -1.32708779     0.30761158
C      2.21420452    -0.28630001     1.24421828
C      2.87238195     0.91470006     0.81204557
C      3.49237815     1.89064407     0.47794760
C      0.75175942    -0.56386804     1.20683401
H      0.59514385     2.14496733     0.10951696
H     -0.76145390     1.81133789    -0.97906570
H     -1.01493864     1.81511938     0.76974918
H     -0.92681622    -0.51249428    -0.11435265
H      0.73568077    -1.30463424    -1.60260698
H      1.80462584     0.09997196    -1.34924798
H      2.71929976    -0.76719745     2.07995266
H      4.02627427     2.76010288     0.18314900
H      0.27883027    -1.03842800     2.06294828
      16
Molecule      18437 -1587.15091483   CC1CN2C(C#N)C12
C     -0.23372509     1.57486766    -0.01705025
C      0.02369513     0.07425335     0.02760814
C      1.10498589    -0.60206985    -0.86570647
N      1.68558471    -1.35552931     0.31231426
C      2.22241283    -0.33432862     1.24613954
C      2.88346439     0.86204380     0.78996660
N      3.44922397     1.80563874     0.43152773
C      0.75287364    -0.56885813     1.20876915
H      0.68381197     2.15485816     0.10065643
H     -0.68654520     1.85349558    -0.97449588
H     -0.92938615     1.87115880     0.77542803
H     -0.92229371    -0.45872070    -0.10853539
H      0.71270742    -1.31380638    -1.59258207
H      1.82467628     0.05769110    -1.35799053
H      2.73847055    -0.80208884     2.08055437
H      0.27417685    -1.02538070     2.07067263
      16
Molecule      18438 -1606.34893953   CC1OC2C(C#C)C12
C     -0.27890767     1.50635518    -0.03719529
C      0.03477062     0.03047041     0.06789794
O      1.11159297    -0.42957369    -0.81315402
C      1.69976892    -1.14513673     0.26229116
C      2.22612813    -0.22289323     1.33646667
C      2.81502177     1.06231229     1.09081780
C      3.36709779     2.11719976     0.91813101
C      0.73901471    -0.58707765     1.27984293
H      0.58840157     2.11883999     0.20884764
H     -0.60231019     1.74498389    -1.05562657
H     -1.09895365     1.75734482     0.64450527
H     -0.85922650    -0.56499838    -0.16168754
H      2.08705088    -2.13937862     0.06938646
H      2.71262753    -0.78105392     2.13541680
H      3.84178960     3.05216132     0.75148471
H      0.24740373    -1.05275981     2.12347611
      15
Molecule      18439 -1524.34725714   CC1OC2C(C#N)C12
C     -0.17813637     1.53925129    -0.08177895
C      0.06001710     0.05605844     0.08703198
O      1.10745947    -0.50219068    -0.77823319
C      1.65899889    -1.20117595     0.32095486
C      2.24136724    -0.25945269     1.35069365
C      2.86464013     0.99190930     1.01541905
N      3.39631004     1.98876064     0.76683582
C      0.73991716    -0.55084412     1.31921924
H      0.71654089     2.12761370     0.12352128
H     -0.50086810     1.74479328    -1.10722531
H     -0.97783670     1.86040599     0.59425665
H     -0.86332319    -0.50324111    -0.11073035
H      2.00690702    -2.21688122     0.17339548
H      2.73038464    -0.77576288     2.17296857
H      0.23857479    -0.94553971     2.19228624
      16
Molecule      18440 -1585.41208609   CN1CC2C(C#N)C12
C     -0.38062058     1.44829991     0.01032805
N      0.07588895     0.06779055     0.00573148
C      1.10415430    -0.41006107    -0.95882040
C      1.83701021    -1.10353899     0.19603085
C      2.28685246    -0.07471985     1.22101790
C      2.81471608     1.20808189     0.85051520
N      3.25267886     2.23523519     0.54414023
C      0.80943778    -0.48836281     1.11718018
H      0.42383594     2.19267586     0.08977400
H     -0.94092358     1.64079268    -0.91034655
H     -1.06727717     1.58879835     0.85155732
H      0.68485966    -1.09593488    -1.70115211
H      1.67421542     0.37607145    -1.46892641
H      2.24911971    -2.10307014     0.18527064
H      2.78147604    -0.51378571     2.08329738
H      0.30528096    -0.88136785     1.99447617
      16
Molecule      18441 -1614.66218497   OC1CC2C(C#C)C12
O      0.12149139     1.38637609    -0.23981260
C      0.00176187     0.01339099    -0.00040598
C      0.24630088    -0.57829001     1.43872070
C     -1.10824757    -1.28320843     1.33814184
C     -2.22020202    -0.26414972     1.18001120
C     -2.19635374     1.03790739     1.79155162
C     -2.18042208     2.12495621     2.31085120
C     -1.38224496    -0.65410927    -0.02527547
H     -0.47622464     1.84261032     0.36568645
H      0.66444939    -0.47521943    -0.71950098
H      1.09964149    -1.25807520     1.47584554
H      0.33685731     0.15559530     2.24412641
H     -1.33212265    -2.28754833     1.67512941
H     -3.20965153    -0.71413125     1.15402695
H     -2.17849508     3.07945302     2.77682421
H     -1.86555608    -1.07692097    -0.89856768
      15
Molecule      18442 -1532.10578421   OC1CC2C(C#N)C12
O      0.12196544     1.40086256    -0.22469987
C     -0.00574289     0.03159475     0.01297360
C      0.23772487    -0.57305306     1.44641721
C     -1.10989629    -1.29089592     1.33145157
C     -2.23263905    -0.28351027     1.18521391
C     -2.18226580     1.01812019     1.79853311
N     -2.10368385     2.06867551     2.27971878
C     -1.38829210    -0.64665003    -0.02262573
H     -0.39208328     1.88661117     0.43166379
H      0.65247622    -0.45797543    -0.70931538
H      1.09606751    -1.24582904     1.48095231
H      0.32059442     0.15013331     2.26238386
H     -1.33132067    -2.29792927     1.66066369
H     -3.22852859    -0.71496516     1.16717915
H     -1.87319821    -1.05742136    -0.90017683
      15
Molecule      18443 -1482.66305813   OC1CN2C(C#C)C12
O      0.04415178     1.42215333    -0.19274492
C      0.01638604     0.02880994    -0.01827557
C      0.23327380    -0.61788169     1.38272747
N     -1.07985733    -1.35644350     1.28405234
C     -2.13825222    -0.31015216     1.24550329
C     -2.08978139     0.89722779     2.02156854
C     -2.10998747     1.87448725     2.72185563
C     -1.36952213    -0.58813468     0.00252266
H      0.96296824     1.70695965    -0.22616037
H      0.63757352    -0.47847176    -0.76870962
H      1.05726262    -1.33179514     1.43017931
H      0.28447524     0.07616549     2.22479455
H     -3.11783404    -0.78423193     1.25031998
H     -2.11574177     2.75536305     3.31477869
H     -1.85778901    -1.05343858    -0.84826559
      14
Molecule      18444 -1399.63853530   OC1CN2C(C#N)C12
O     -0.03887834     1.45428352    -0.10515822
C     -0.00070086     0.05781531     0.00623135
C      0.22966290    -0.63344390     1.38545696
N     -1.07815380    -1.38346989     1.27113477
C     -2.14451306    -0.35336789     1.24493115
C     -2.08236726     0.84958780     2.03905407
N     -2.07439478     1.77839193     2.72759282
C     -1.36871869    -0.60041918     0.00207456
H      0.85697134     1.79921927    -0.03155124
H      0.64088448    -0.39329286    -0.76221007
H      1.05643477    -1.34466147     1.39986127
H      0.28694014     0.02721254     2.25393204
H     -3.12951867    -0.81235229     1.25942064
H     -1.85338770    -1.05252950    -0.85693381
      18
Molecule      18445 -1771.23332760   CC1CC2C(C=O)C12
C      0.19195953     1.20058027    -0.91047922
C      0.56762006    -0.25251368    -0.64859227
C      1.87514979    -0.88297920    -1.24805717
C      2.23377444    -1.41133103     0.15138766
C      2.42483968    -0.29204687     1.15600252
C      3.09760911     0.99989221     0.87613969
O      3.68597325     1.63516133     1.71995869
C      1.01740992    -0.72274891     0.74297189
H      0.99049359     1.89774489    -0.64322343
H     -0.04167132     1.35341754    -1.97003084
H     -0.69572326     1.48049279    -0.33262477
H     -0.27501846    -0.88477631    -0.94901832
H      1.66406463    -1.68385774    -1.95936260
H      2.58989314    -0.19832708    -1.71228053
H      2.63023058    -2.39704724     0.36275485
H      2.66422576    -0.64413358     2.15627746
H      3.06429035     1.35900838    -0.17308585
H      0.35008547    -1.07035494     1.52359925
      17
Molecule      18446 -1642.96976463   CC1CC2C(C=O)N12
C     -0.58642042     1.51735255     0.06136772
C     -0.09867487     0.08076407     0.04385997
C      0.95230755    -0.45561904    -0.97183784
C      1.70652709    -0.98427722     0.25102382
C      2.11146841     0.08908515     1.19954428
C      2.60189637     1.42993846     0.77776231
O      3.37420520     2.07256189     1.44930476
N      0.70408841    -0.42573813     1.22411910
H      0.21930915     2.25302642     0.01284451
H     -1.25174177     1.69533819    -0.79053419
H     -1.15693523     1.70444662     0.97695678
H     -0.97583732    -0.57335067     0.02192114
H      0.56372472    -1.24581572    -1.61613339
H      1.47662244     0.26978170    -1.59870941
H      2.10428391    -1.98923010     0.35440969
H      2.62521466    -0.24544495     2.09663065
H      2.26886587     1.80414207    -0.20975899
      17
Molecule      18447 -1656.18072148   CC1CC2C1N2C=O
C      0.08005238     1.55597934     0.13026771
C     -0.00771771     0.04116903    -0.00009354
C      1.05478282    -0.59034060    -0.97871857
C      1.67690884    -1.33321593     0.21029180
C      0.65907423    -0.73574157     1.15090192
N      0.63100868    -2.15111945     0.79807483
C      0.88042519    -3.18103513     1.68564861
O      1.76720302    -3.99436151     1.57852018
H      1.10317040     1.87598490     0.35857513
H     -0.22226175     2.04415913    -0.80177898
H     -0.57210976     1.92449095     0.92955864
H     -1.03814544    -0.27311497    -0.18874511
H      0.67775364    -1.22562814    -1.78296203
H      1.72014564     0.17003835    -1.39477373
H      2.71163086    -1.59900675     0.38515056
H      0.77155431    -0.43436414     2.18707548
H      0.10939146    -3.22695447     2.47924093
      17
Molecule      18448 -1643.27661676   CC1CN2C(C=O)C12
C     -0.18119283     1.59242800    -0.13504268
C      0.04719308     0.09081946    -0.01784133
C      1.11845090    -0.65231700    -0.86637510
N      1.66058935    -1.36431773     0.35975121
C      2.22890632    -0.35250160     1.27999624
C      3.02997676     0.85473724     0.93294646
O      3.08134657     1.43838542    -0.12463573
C      0.73962261    -0.52477211     1.19932494
H      0.75215510     2.15471882    -0.08951973
H     -0.66604829     1.82820127    -1.08857826
H     -0.84086766     1.94671963     0.66502511
H     -0.91153057    -0.42527058    -0.13605039
H      0.70943108    -1.39694465    -1.55106763
H      1.85621854    -0.03580969    -1.37521847
H      2.64476737    -0.84665856     2.15718376
H      3.64712846     1.20208749     1.79323464
H      0.22537237    -0.93135402     2.06677505
      16
Molecule      18449 -1581.82586948   CC1OC2C(C=O)C12
C      1.60648012     0.61572591    -1.89790270
C      1.83112104    -0.72185142    -1.22794063
O      3.23118090    -1.05213019    -0.94519150
C      2.86869576    -1.49896949     0.36209443
C      2.43398199    -0.34194243     1.22603494
C      3.05732911     1.00381799     1.13293989
O      3.01215317     1.81687907     2.02635409
C      1.46208859    -1.00259986     0.22668610
H      2.15622780     0.65649566    -2.84369694
H      0.54139038     0.73855053    -2.12131076
H      1.92497173     1.45439779    -1.27605668
H      1.42236205    -1.52390959    -1.85747215
H      3.30298821    -2.42088527     0.73029241
H      2.17133070    -0.61282335     2.24551474
H      3.61446876     1.20410639     0.19717972
H      0.52863712    -1.41830852     0.58002608
      16
Molecule      18450 -1586.82586493   OC1CC2C(C=O)C12
O      0.03141464     1.41823189    -0.16378664
C      0.02853533     0.02159718     0.02798090
C      0.23353538    -0.56875389     1.47151068
C     -1.13578118    -1.24578740     1.33933544
C     -2.25124465    -0.24194834     1.12595798
C     -2.33370482     1.10501470     1.75571540
O     -3.37413008     1.56483767     2.16535523
C     -1.34791472    -0.62714340    -0.03682935
H      0.94391261     1.72550899    -0.16537763
H      0.70918986    -0.46993588    -0.67926051
H      1.05905475    -1.28288464     1.51202196
H      0.35390246     0.15400717     2.28195384
H     -1.37092665    -2.25027244     1.66791656
H     -3.23175452    -0.70592716     1.05781232
H     -1.38905926     1.67510427     1.82333195
H     -1.78983061    -1.05521190    -0.92817686
      15
Molecule      18451 -1467.94733357   OC1CC2C1N2C=O
O     -0.26096893     1.42205567     0.05278734
C      0.00584129     0.04099246     0.00411125
C      0.34265714    -0.61102954     1.40134432
C     -0.98747547    -1.37242594     1.33135224
C     -1.31751779    -0.73659784     0.00454720
N     -0.96512245    -2.14708183     0.10243938
C     -1.83760921    -3.18795788    -0.16219151
O     -2.15997737    -4.04138479     0.62853329
H      0.57220226     1.88677425     0.18078178
H      0.68705748    -0.22076636    -0.81558775
H      1.24325647    -1.22413177     1.47814881
H      0.33664547     0.16147121     2.17334461
H     -1.64554950    -1.67592456     2.13525950
H     -2.26925018    -0.41624701    -0.40233769
H     -2.14844568    -3.19557642    -1.22468829
      15
Molecule      18452 -1461.82597870   OC1CN2C(C=O)C12
O      0.28806690     1.42816478     0.12200850
C      0.05305257     0.06011326     0.10775317
C      0.20655360    -0.81125279     1.39082831
N     -1.13713628    -1.46248920     1.16030891
C     -2.19699548    -0.39865027     1.24563797
C     -2.19114261     0.70020291     2.24667452
O     -1.35419203     1.56929525     2.37760529
C     -1.37107737    -0.51387149     0.01099710
H     -0.17407312     1.77863788     0.89972067
H      0.65380593    -0.35415504    -0.70688245
H      0.98265252    -1.57631692     1.33375932
H      0.29859708    -0.27018555     2.33434580
H     -3.17292512    -0.87358873     1.17468414
H     -3.06045970     0.67279551     2.93561758
H     -1.85641008    -0.84255248    -0.90423846
      18
Molecule      18453 -1781.52762044   CCC1C2CC(=O)C12
C      0.01129654     1.38101229     0.33111755
C     -0.00065007    -0.04209820    -0.23862437
C     -1.36845057    -0.69158834    -0.12833859
C     -1.66424642    -2.15020852    -0.11720510
C     -0.57316592    -2.94765689     0.61391114
C     -0.90017718    -2.09973407     1.87346205
O     -0.57586811    -2.19464643     3.02373038
C     -1.94178791    -1.29339196     1.15701769
H      0.99748805     1.84148277     0.22109832
H     -0.71468038     2.01988237    -0.18395485
H     -0.24362023     1.37818038     1.39563378
H      0.29062593    -0.01896568    -1.29688561
H      0.75582118    -0.64414510     0.27408603
H     -2.14163198    -0.11864688    -0.64011997
H     -2.41589722    -2.59485825    -0.75661922
H     -0.85208402    -3.98907559     0.80063108
H      0.44266525    -2.91985558     0.21171373
H     -2.87127596    -0.93370662     1.58144861
      17
Molecule      18454 -1661.65825164   CCC1C2CC(=O)N12
C     -0.01277208     1.33040645     0.41391844
C      0.00295350    -0.04576352    -0.26371019
C     -1.35758844    -0.70927913    -0.23220318
C     -1.63929197    -2.15047791    -0.13822847
C     -0.62083786    -2.92050427     0.69993356
C     -0.92543175    -1.87680845     1.78673412
O     -0.55317227    -1.66704771     2.89873730
N     -1.98317535    -1.21609911     1.04146311
H      0.96812191     1.80900909     0.34532781
H     -0.74518364     1.99423275    -0.05744327
H     -0.27548351     1.23800066     1.47152148
H      0.29767096     0.05645164    -1.31586543
H      0.76106358    -0.67868655     0.20780877
H     -2.11251016    -0.14790766    -0.78098799
H     -2.44509515    -2.61818095    -0.69182102
H     -0.97484616    -3.91022857     1.00047604
H      0.40741354    -3.00228908     0.34058995
      17
Molecule      18455 -1653.20318905   CCC1C2N1CC2=O
C      0.80008988     1.19424656    -0.70889358
C      0.05390086    -0.01542532    -0.13265976
C      0.76860374    -0.60531658     1.06812990
C      0.67296069    -2.02113675     1.54373016
N      1.99362302    -1.40928710     1.03184307
C      1.91920987    -2.28944938    -0.18993931
C      0.66103611    -2.97035673     0.38155115
O      0.06523939    -3.97858435     0.13369007
H      1.79267059     0.91170416    -1.07406888
H      0.24529486     1.63537320    -1.54177880
H      0.93933114     1.97058245     0.05101548
H     -0.94520844     0.28993366     0.20108539
H     -0.11077906    -0.76470290    -0.91186661
H      0.82709753     0.09781268     1.89964130
H      0.49277436    -2.27685672     2.58235129
H      1.86607398    -1.76858320    -1.14831053
H      2.76394989    -2.98375178    -0.20014685
      17
Molecule      18456 -1668.79993690   CCC1C2NC(=O)C12
C      0.20812171     1.36655962     0.21515986
C     -0.18237496    -0.07602522    -0.12773172
C      0.61005936    -0.62330456    -1.29696796
C      1.97210308    -1.24790804    -1.20643679
N      2.14452868    -2.07305058    -0.00732564
C      1.01651242    -2.86201570    -0.31321946
O      0.48718097    -3.75642674     0.28206853
C      0.78927589    -2.11348088    -1.62051789
H      1.26453177     1.43403602     0.49650344
H      0.05167542     2.03466389    -0.63884452
H     -0.38763369     1.74787091     1.04969919
H     -0.04917060    -0.71573887     0.75100194
H     -1.24976861    -0.12360670    -0.37453372
H      0.48451355    -0.04350847    -2.21236559
H      2.83140037    -0.96557627    -1.80068256
H      2.32326844    -1.70194153     0.91916823
H      0.54192184    -2.53723925    -2.58335243
      17
Molecule      18457 -1654.47640576   CCC1C2OC(=N)C12
C     -0.26693168     1.39589397     0.09542249
C      0.23333798    -0.03681294    -0.12249810
C      0.84425907    -0.62673452     1.13120940
C      0.07690713    -1.30387325     2.21184194
O     -1.05326167    -2.02839286     1.65581569
C     -0.17255579    -2.86856654     0.96700804
N     -0.40210187    -3.90160801     0.29707230
C      1.05151842    -2.12815556     1.39429352
H      0.54395184     2.05843848     0.41816334
H     -0.68563031     1.80831331    -0.82728683
H     -1.04777750     1.42661092     0.86219987
H     -0.59342506    -0.66875281    -0.45882145
H      0.98460820    -0.05358652    -0.92092451
H      1.68581121    -0.05888020     1.52885204
H      0.03551674    -1.06883262     3.26672279
H     -1.40185580    -4.10901260     0.26947599
H      2.00998487    -2.56276210     1.63650341
      16
Molecule      18458 -1605.01485440   CCC1C2OC(=O)C12
C      0.17325888     1.41389237     0.17131803
C     -0.20081652    -0.04360296    -0.12318265
C      0.58671570    -0.60778472    -1.28726975
C      1.92752192    -1.23805990    -1.18000042
O      2.05374110    -1.94536495     0.08444826
C      1.05367730    -2.83438618    -0.30928651
O      0.69937517    -3.81264188     0.26123497
C      0.76399956    -2.11020418    -1.59662710
H      1.22993070     1.50030168     0.44397200
H     -0.00148140     2.05597692    -0.69912793
H     -0.42106269     1.80837558     1.00045173
H     -0.02950918    -0.65398813     0.76807872
H     -1.27003772    -0.11661062    -0.35410808
H      0.46837688    -0.05097330    -2.21738996
H      2.84632749    -0.98527224    -1.69002137
H      0.49381524    -2.55887734    -2.54119683
      17
Molecule      18459 -1651.32568072   CCN1C2CC(=O)C12
C     -0.01366388     1.37835361     0.40839348
C      0.04876946     0.01848019    -0.28045743
N     -1.23654542    -0.67180118    -0.13762723
C     -1.41952795    -2.08274551    -0.30318568
C     -0.21459624    -2.90799527     0.18547430
C     -0.43777357    -2.24437965     1.57321716
O      0.01932541    -2.44843876     2.66055141
C     -1.60402737    -1.41691418     1.06437827
H      0.91945545     1.92790438     0.25415070
H     -0.84090483     1.97343121     0.01202287
H     -0.16253227     1.26260490     1.48669905
H      0.21302963     0.14797906    -1.35641130
H      0.90271032    -0.55313483     0.10909064
H     -2.20472701    -2.43822329    -0.96077253
H     -0.41986208    -3.98027374     0.26071956
H      0.74154581    -2.76278494    -0.32233927
H     -2.49396445    -1.12820482     1.61275168
      16
Molecule      18460 -1589.71366350   COC1C2CC(=O)C12
C      0.13861929     0.97350393     0.38193034
O     -0.15031314    -0.06241031    -0.54121038
C     -1.36307473    -0.68848596    -0.29826349
C     -1.56467080    -2.08534322    -0.71698366
C     -0.25600850    -2.87927798    -0.56489403
C     -0.31330194    -2.55488363     0.94778443
O      0.29550254    -2.96673130     1.89424788
C     -1.55203156    -1.71923581     0.81484895
H      1.10183247     1.39800000     0.09258542
H     -0.62545564     1.76427663     0.34991595
H      0.20459788     0.58846911     1.40830393
H     -2.23013063    -0.03098157    -0.39751920
H     -2.41920831    -2.40684777    -1.29775361
H     -0.37517731    -3.95468011    -0.72268735
H      0.60565398    -2.51290681    -1.12476436
H     -2.35448836    -1.63273800     1.53764730
      15
Molecule      18461 -1475.97380719   COC1C2NC(=O)C12
C      0.22119520     0.83835524     0.37487419
O     -0.20518069    -0.05559073    -0.64305487
C     -1.41892137    -0.65633976    -0.37274710
C     -1.68594782    -2.03091568    -0.87054728
N     -0.48990939    -2.87518335    -0.82491857
C     -0.30444039    -2.63919014     0.55410299
O      0.55777397    -2.98076323     1.31046629
C     -1.57044682    -1.80075798     0.64334843
H      1.17608353     1.25510808     0.04950330
H     -0.49872687     1.65742971     0.51560200
H      0.35824779     0.31486031     1.32954665
H     -2.27622043     0.02261522    -0.37254421
H     -2.55015367    -2.32996433    -1.44923487
H      0.27505494    -2.75137857    -1.47945644
H     -2.32487269    -1.80899554     1.41726711
      15
Molecule      18462 -1459.31343079   COC1C2OC(=N)C12
C      0.20420415     0.89190672    -0.37676457
O     -0.44924206    -0.02903274     0.48333309
C      0.40165981    -0.63341611     1.38036155
C      0.15055878    -2.01650331     1.84350927
O     -0.43726383    -2.80916987     0.78788418
C      0.71165039    -2.64664198     0.01431361
N      1.02510879    -3.15093865    -1.08758184
C      1.39180778    -1.74360649     0.99163940
H      0.97343272     0.39383090    -0.98076671
H     -0.56196998     1.30555917    -1.03485781
H      0.67047653     1.71085782     0.19039651
H      0.82068086     0.02672052     2.14556727
H      0.02013647    -2.36961197     2.85765113
H      0.28037751    -3.75175252    -1.44453712
H      2.44662071    -1.71885859     1.22285789
      14
Molecule      18463 -1409.78661844   COC1C2OC(=O)C12
C      0.16245245     0.92971412     0.32211074
O     -0.43855684    -0.04085950    -0.52313958
C      0.45283116    -0.63072819    -1.39330454
C      1.44024119    -1.66437885    -0.96047083
O      0.92757337    -2.37629048     0.19158856
C     -0.14376262    -2.84887245    -0.56133433
O     -0.96536971    -3.63492920    -0.23083552
C      0.24149348    -2.07776948    -1.80450844
H      0.92969821     0.47533732     0.96159961
H      0.61629953     1.74447881    -0.26024799
H     -0.63445843     1.33789517     0.94593164
H      0.80014021     0.00603622    -2.21219709
H      2.50426431    -1.71672404    -1.14423901
H      0.13375910    -2.40792984    -2.82725328
      16
Molecule      18464 -1592.41258173   OCC1C2CC(=O)C12
O      0.09964955     1.27522443     0.34302981
C      0.06530785    -0.03196595    -0.20430901
C     -1.32059801    -0.63992793    -0.11308960
C     -1.66099834    -2.08769628    -0.10595240
C     -0.59682690    -2.93033560     0.61681859
C     -0.88194656    -2.07522344     1.88044295
O     -0.54397447    -2.17399616     3.02616189
C     -1.90442118    -1.23296071     1.17426429
H     -0.12050315     1.20313175     1.27819796
H      0.34593807     0.08035916    -1.25730803
H      0.81776562    -0.68064257     0.26444444
H     -2.06500276    -0.02512983    -0.61569661
H     -2.42985668    -2.50027000    -0.74608374
H     -0.92158829    -3.95888957     0.80151275
H      0.41755607    -2.94840868     0.21124452
H     -2.82080691    -0.84553798     1.60243132
      15
Molecule      18465 -1472.20937789   OCC1C2CC(=O)N12
O      0.07418514     1.23492086     0.43769582
C      0.08177940    -0.03239536    -0.18923739
C     -1.30333244    -0.64458071    -0.20838624
C     -1.64073030    -2.07490559    -0.13405211
C     -0.66291970    -2.90214541     0.70107112
C     -0.92006109    -1.85482513     1.79470472
O     -0.52522900    -1.65012283     2.90005980
N     -1.95348234    -1.14753933     1.05587495
H     -0.21177584     1.10819689     1.34980974
H      0.40402904     0.13905227    -1.22206035
H      0.81609987    -0.70719242     0.27179997
H     -2.02004745    -0.03049665    -0.74908449
H     -2.45975431    -2.49813771    -0.70343322
H     -1.07044071    -3.87505068     0.98860584
H      0.36221403    -3.03393908     0.34862884
      15
Molecule      18466 -1463.20210697   OCC1C2N1CC2=O
O      0.36394095     0.86771737     1.09490086
C      0.08122943     0.00730586     0.00356255
C     -1.31706026    -0.58210474     0.07857434
C     -1.66287728    -2.01056331    -0.20377236
N     -1.82160791    -1.38681916     1.19111833
C     -0.66461657    -2.21425647     1.69455341
C     -0.58612625    -2.91895185     0.32683956
O     -0.06625384    -3.91709419    -0.07874361
H     -0.32399260     1.54024867     1.13945660
H      0.18077805     0.52532575    -0.96267582
H      0.85449588    -0.76303597     0.02743333
H     -2.09038552     0.11061437    -0.25575564
H     -2.49620285    -2.29597113    -0.83639950
H      0.18432463    -1.63678912     2.06473999
H     -1.00740434    -2.90679714     2.46802112
      15
Molecule      18467 -1479.14837759   OCC1C2NC(=O)C12
O      0.02886114     1.15927709    -0.56115763
C      0.03037597    -0.08722917     0.12174687
C     -1.37467483    -0.63119480     0.06891105
C     -1.98296814    -1.29067998    -1.13013165
N     -1.02780322    -2.10926445    -1.87937870
C     -0.69475689    -2.87093248    -0.74161422
O      0.10453624    -3.74733978    -0.57527278
C     -1.71582789    -2.12576678     0.11385922
H      0.88575556     1.57530043    -0.42658468
H      0.73778591    -0.79365246    -0.33543384
H      0.32819114     0.02971924     1.17472386
H     -2.08846167    -0.03100001     0.63078038
H     -2.93555341    -1.02089672    -1.56563119
H     -0.33397386    -1.72734711    -2.51260678
H     -2.40205640    -2.54763146     0.83390380
      15
Molecule      18468 -1465.42349049   OCC1C2OC(=N)C12
O      0.13531951     1.25541595    -0.33078927
C      0.04565570    -0.03888860     0.24204889
C     -1.35496552    -0.60401833     0.13068133
C     -1.89120830    -1.26586110    -1.09079107
O     -0.83560434    -1.98078606    -1.78677994
C     -0.69729354    -2.83728553    -0.68671992
N     -0.01246146    -3.87640939    -0.55470288
C     -1.69114019    -2.10351417     0.15453053
H      0.01685571     1.15834199    -1.28149441
H      0.77322574    -0.73027925    -0.20061699
H      0.30659046     0.07931792     1.29822525
H     -2.10945510    -0.01944424     0.65409239
H     -2.77686308    -1.01754948    -1.65929043
H      0.52161727    -4.08045313    -1.40099281
H     -2.39034683    -2.54472860     0.84897681
      14
Molecule      18469 -1415.82388704   OCC1C2OC(=O)C12
O      0.12206695     1.27764528    -0.29233136
C      0.04734705    -0.03788825     0.22832991
C     -1.35833478    -0.59512499     0.12311704
C     -1.91326587    -1.23689958    -1.09655366
O     -0.86420556    -1.93400335    -1.82245137
C     -0.70940501    -2.81817347    -0.75187617
O     -0.03158116    -3.79033549    -0.71782806
C     -1.70102694    -2.09879844     0.12602191
H      0.01696580     1.21826762    -1.24775161
H      0.76559863    -0.70944490    -0.25813273
H      0.32843371     0.03633280     1.28329358
H     -2.09954227    -0.02005232     0.67556822
H     -2.81075780    -0.99073243    -1.64587127
H     -2.38753938    -2.55167067     0.82586042
      20
Molecule      18470 -1888.85746753   CC1CC2C(CO)C12
C      0.76992466     0.61298458    -1.74573101
C      1.25651353    -0.68742651    -1.11535804
C      2.75802225    -1.12933343    -1.20975262
C      2.76071295    -1.39329635     0.30519217
C      2.46634980    -0.14230002     1.09327302
C      3.04808303     1.22519311     0.80824278
O      4.30650911     1.39071594     1.45199447
C      1.32441089    -0.85371547     0.41242297
H      1.34184846     1.48236455    -1.41141660
H      0.84405972     0.56610597    -2.83824846
H     -0.28135041     0.79397117    -1.49456791
H      0.64537096    -1.50686481    -1.50922372
H      2.89446271    -2.03272672    -1.80758907
H      3.46767498    -0.37652924    -1.56917694
H      3.18082797    -2.27596932     0.77287412
H      2.45772759    -0.33672603     2.16534024
H      3.13581608     1.41260128    -0.26973508
H      2.40128641     2.00720730     1.22082465
H      4.86814902     0.66345565     1.16334502
H      0.50656326    -1.24300741     1.00939343
      19
Molecule      18471 -1761.20635380   CC1CC2C(CO)N12
C     -0.23478354     1.62360309     0.04793007
C     -0.03220881     0.11757131     0.02368862
C      0.93314560    -0.58912663    -0.96899945
C      1.52811935    -1.28610841     0.25398264
C      2.07447625    -0.32876442     1.23170410
C      2.84616984     0.93954392     0.91374610
O      4.24563615     0.69410010     0.93648071
N      0.60866393    -0.54297844     1.22694858
H      0.69868383     2.18983537     0.03527870
H     -0.82355083     1.93482730    -0.82213344
H     -0.79083448     1.90893885     0.94737051
H     -1.01852132    -0.35125918    -0.05061838
H      0.42445848    -1.26218071    -1.66087087
H      1.62136033     0.03916320    -1.54324763
H      1.68796449    -2.35674121     0.33596013
H      2.47541352    -0.80532954     2.12850712
H      2.63523761     1.30557262    -0.09220027
H      2.56607435     1.73599933     1.62063097
H      4.49010297     0.45574022     1.83651947
      19
Molecule      18472 -1762.07231687   CC1CN2C(CO)C12
C     -0.43309547     1.51950389     0.09420933
C     -0.03930930     0.04725151     0.13484601
C      0.87462346    -0.60233454    -0.93983912
N      1.74988789    -1.25620275     0.10461701
C      2.38684230    -0.17607578     0.90024528
C      3.02697924     1.05500755     0.30319681
O      4.31377132     0.74945149    -0.21595332
C      0.96434547    -0.47724302     1.16452031
H      0.42982182     2.18431590     0.00509617
H     -1.09630941     1.71842152    -0.75488423
H     -0.97291186     1.79961095     1.00556937
H     -0.95125998    -0.55264650     0.21645636
H      0.38457299    -1.37478969    -1.53501337
H      1.40173087     0.07335253    -1.62109826
H      3.05452760    -0.63260920     1.63093710
H      2.39740839     1.52939429    -0.45913133
H      3.18797248     1.79717382     1.09282567
H      4.21391829    -0.01304489    -0.79632062
H      0.67307185    -0.94731251     2.10042278
      18
Molecule      18473 -1699.91248389   CC1OC2C(CO)C12
C      1.03780025     0.62114950    -1.87281805
C      1.46531450    -0.67344128    -1.21221326
O      2.90982056    -0.89638242    -1.15911632
C      2.80061968    -1.33879029     0.19892392
C      2.41468188    -0.21270811     1.10677565
C      2.93095206     1.20191669     0.95775593
O      4.09576254     1.40459704     1.74931379
C      1.34490442    -0.92860824     0.29114803
H      1.41789676     0.66087617    -2.89897582
H     -0.05590654     0.66378477    -1.91832556
H      1.39308858     1.50338169    -1.33803177
H      1.01833562    -1.51971298    -1.75254177
H      3.32421135    -2.24658876     0.47723773
H      2.36402896    -0.52347281     2.14965077
H      3.12828261     1.42473921    -0.09702435
H      2.19409728     1.92281973     1.32710669
H      4.78140473     0.82667439     1.39854658
H      0.51085972    -1.42848463     0.76565804
      19
Molecule      18474 -1766.18940649   CCC1C2C(O)CN12
C     -1.04182360     1.20368904    -0.38845238
C     -0.13887391     0.04030635     0.04029614
C      0.58505479    -0.58101677    -1.13729428
C      1.04242685    -1.98085456    -1.27676599
C      0.08121565    -3.00430800    -0.69761815
O      0.02208652    -3.03578786     0.71390341
C     -1.03798572    -2.31149459    -1.52498166
N     -0.04322476    -1.40086735    -2.19708374
H     -0.46991606     1.97730896    -0.91248279
H     -1.83011494     0.86475507    -1.06863909
H     -1.52034088     1.67047745     0.47786200
H      0.62716445     0.40455215     0.73645251
H     -0.70459530    -0.70958946     0.59525574
H      1.26963573     0.12081850    -1.61533602
H      2.03292722    -2.22347985    -1.64973847
H      0.29453514    -4.00339608    -1.09783877
H     -0.53237726    -3.77750515     0.97655949
H     -1.50493184    -2.95917475    -2.27002744
H     -1.81726682    -1.79853842    -0.95502420
      22
Molecule      18475 -2077.30107111   CCC1C2CC(C)C12
C     -0.53570092     1.65855196     0.30834511
C     -0.19142754     0.19734989    -0.00818921
C      0.50009866    -0.48245112     1.16005041
C     -0.18006109    -1.18200895     2.30469183
C     -1.35422037    -2.05004157     1.82580345
C     -0.35640146    -2.90289819     0.96819360
C     -0.63368989    -3.21128910    -0.49982512
C      0.77956517    -1.94933226     1.37651920
H      0.36559983     2.23451858     0.54682027
H     -1.02733905     2.14555046    -0.53965272
H     -1.20675268     1.72526413     1.17130060
H     -1.10806604    -0.33161783    -0.28307049
H      0.46048007     0.15674848    -0.89061477
H      1.34568460     0.10746566     1.51740988
H     -0.02362358    -0.88158595     3.33418589
H     -1.82209572    -2.62844914     2.62524791
H     -2.14626560    -1.52649646     1.27986399
H     -0.19793891    -3.85219246     1.49182941
H     -0.81121588    -2.30991500    -1.09108189
H      0.21546239    -3.73820586    -0.95011514
H     -1.51330757    -3.85731883    -0.60247728
H      1.79139164    -2.28115022     1.58568785
      20
Molecule      18476 -1893.16218249   CCC1C2CC(O)C12
C     -0.27560587     1.44294962     0.17744921
C      0.21942961     0.02581520    -0.13398995
C      0.83275259    -0.64663920     1.08111156
C      0.07633715    -1.27404458     2.21839242
C     -1.16302670    -2.02649014     1.72007127
C     -0.21588321    -2.94614265     0.87103825
O     -0.39428167    -3.04066456    -0.52863244
C      0.98991735    -2.12810865     1.31262767
H      0.53721465     2.07616060     0.55140809
H     -0.68835103     1.92517926    -0.71439685
H     -1.05771452     1.42848084     0.94450242
H     -0.59267534    -0.58236728    -0.53738731
H      0.97713793     0.06517232    -0.92691850
H      1.71122640    -0.11443348     1.44804208
H      0.24637996    -0.99053813     3.24984452
H     -1.69010586    -2.57693092     2.50288538
H     -1.89044321    -1.43738878     1.15340241
H     -0.17407624    -3.94808555     1.31939014
H     -1.15299472    -3.60896578    -0.69644803
H      1.95960398    -2.55847602     1.53487110
      20
Molecule      18477 -1888.50292468   CCC1C2OC(C)C12
C     -0.37556198     1.69337462     0.24345119
C     -0.16033881     0.19466685    -0.00226075
C      0.49338395    -0.47951256     1.18824374
C     -0.26052272    -1.18912416     2.26695432
O     -1.37876526    -1.90940856     1.73432993
C     -0.47299808    -2.83133633     1.05187670
C     -0.84808595    -3.15564364    -0.38055050
C      0.73225398    -1.96663671     1.42459357
H      0.57536275     2.20982872     0.41685918
H     -0.86062044     2.16905214    -0.61443883
H     -1.00858879     1.85937648     1.12138869
H     -1.12520492    -0.28110742    -0.19586575
H      0.45583133     0.05314361    -0.89923663
H      1.33099510     0.08480551     1.60072040
H     -0.28719340    -0.93105226     3.31989094
H     -0.44122034    -3.76137191     1.63718302
H     -1.85271467    -3.59013596    -0.41498421
H     -0.82759190    -2.27716163    -1.02653767
H     -0.14832826    -3.89657167    -0.78262279
H      1.70919760    -2.35442483     1.68251563
      19
Molecule      18478 -1765.28642037   CCN1C2CC(O)C12
C     -0.22009344     1.51193537     0.24212958
C      0.22051511     0.11549651    -0.18915845
N      0.77263266    -0.60402411     0.95936378
C     -0.02472899    -1.31591870     1.92472065
C     -1.20787106    -2.07171398     1.29236760
C     -0.17035945    -2.86568216     0.42312281
O     -0.24876529    -2.83482643    -0.98555165
C      0.96743675    -2.03128085     1.02397316
H      0.60957010     2.05435063     0.70467936
H     -0.57770560     2.08655089    -0.61790704
H     -1.03463372     1.45849700     0.97281557
H     -0.60429459    -0.41221866    -0.68201716
H      1.02594007     0.18458321    -0.92881007
H      0.07285252    -1.06413509     2.97507033
H     -1.74031611    -2.71282823     1.99856118
H     -1.93425750    -1.46310202     0.74699041
H     -0.09811521    -3.89989618     0.78784816
H     -0.96813944    -3.41222218    -1.26074705
H      1.96348522    -2.40674130     1.23487161
      20
Molecule      18479 -1886.65490930   COC1C2CC(C)C12
C      0.17034315     1.10299423    -0.23282309
O     -0.44150348     0.02499053     0.44547661
C      0.42825739    -0.62331888     1.32305156
C      0.09462891    -1.96270265     1.86343390
C     -0.56822658    -2.83649121     0.79026353
C      0.71959003    -2.72022673    -0.09187381
C      0.60005697    -2.29451285    -1.55114750
C      1.33561994    -1.76273585     0.94411158
H      1.01033994     0.76863558    -0.85823575
H     -0.59134479     1.55864617    -0.87006440
H      0.54348627     1.86175656     0.47214361
H      0.87895604     0.05269093     2.05440178
H      0.05386828    -2.15210030     2.92987563
H     -0.76674031    -3.85721460     1.12243981
H     -1.48094077    -2.41756254     0.35877458
H      1.26060189    -3.67098295    -0.04026138
H     -0.01651415    -1.39887643    -1.65267818
H      1.58587272    -2.08529454    -1.98254873
H      0.14126713    -3.08952066    -2.15032450
H      2.38716850    -1.74853928     1.21250697
      18
Molecule      18480 -1703.76225448   COC1C2CC(O)C12
C     -0.40601506     1.00079024    -0.00271758
O      0.51354561    -0.05801623     0.21448785
C      0.94756869    -0.63876832    -0.98783441
C      1.62092945    -1.96222573    -0.98996296
C      1.02512978    -2.88161293     0.07871643
C     -0.38386148    -2.71177073    -0.58425592
O     -1.45168788    -2.24203798     0.20059161
C      0.21947971    -1.77450521    -1.64443924
H      0.03574495     1.79155342    -0.62572666
H     -1.32396055     0.64078884    -0.48759041
H     -0.65182954     1.41875973     0.97632700
H      1.36770289     0.08949282    -1.68368857
H      2.57979655    -2.10640602    -1.47288483
H      1.39458325    -3.90760518     0.02326777
H      1.10754883    -2.52766608     1.10970033
H     -0.72471022    -3.64779721    -1.03282796
H     -1.10823269    -1.47800311     0.67870036
H     -0.06059231    -1.74927058    -2.69167247
      18
Molecule      18481 -1695.97486197   COC1C2OC(C)C12
C     -0.47127347     1.04145908     0.19250129
O      0.59786343     0.15406147    -0.08767538
C      0.99572996    -0.57483864     1.02482280
C      0.15582207    -1.64279280     1.65438101
O     -0.66566448    -2.29541928     0.69273206
C      0.51662604    -2.81770276     0.00842632
C      0.49943657    -2.63654562    -1.49457633
C      1.44812874    -2.00292883     0.91377326
H     -0.19628777     1.77318506     0.96686987
H     -0.69311782     1.57560550    -0.73412002
H     -1.36441006     0.49466530     0.52016340
H      1.57536589    -0.00327621     1.75570571
H     -0.13819267    -1.69696065     2.69732817
H      0.60517076    -3.88221047     0.26400700
H      0.42960606    -1.58171709    -1.75789559
H      1.41582768    -3.05354788    -1.92691565
H     -0.35028890    -3.17608943    -1.92609979
H      2.41049285    -2.34156471     1.27457720
      17
Molecule      18482 -1577.18292692   OCC1C2C(O)CN12
O      0.17154775     1.23195817     0.88639937
C      0.18199518     0.04145427     0.10880244
C     -1.19535113    -0.58131181     0.05450334
C     -1.54054358    -1.99074696    -0.22678969
C     -0.55752151    -3.00195662     0.37123000
O      0.77571378    -3.04314406    -0.08981669
C     -0.75268674    -2.27960190     1.71838751
N     -1.81372671    -1.36988899     1.14841702
H     -0.17062452     1.00526048     1.75755285
H      0.46427629     0.34974139    -0.90394640
H      0.94409100    -0.66693814     0.44686110
H     -1.93458693     0.12335286    -0.32478258
H     -2.35547847    -2.25196350    -0.89632531
H     -0.99773201    -4.00718554     0.38684788
H      0.78652779    -3.44433401    -0.96516626
H     -1.19052024    -2.90460944     2.49809726
H      0.13105133    -1.77635362     2.11947320
      18
Molecule      18483 -1703.87646120   OCC1C2CC(O)C12
O     -0.09326559     1.30294707    -0.52183097
C      0.03745335     0.02734083     0.10222372
C     -1.31869899    -0.63271566     0.06365959
C     -1.92525357    -1.31819423    -1.12472664
C     -0.87681187    -2.10057154    -1.92077012
C     -0.59793156    -2.95836381    -0.63578648
O      0.70759716    -3.01118405    -0.09286208
C     -1.58711377    -2.11275852     0.15451921
H      0.75291828     1.75384273    -0.44736467
H      0.79282388    -0.59146348    -0.39344851
H      0.35033281     0.13132312     1.15348796
H     -2.06126047    -0.06146089     0.61830034
H     -2.90466540    -1.04557092    -1.49692248
H     -1.29612547    -2.69478090    -2.73590406
H     -0.03384245    -1.51919515    -2.30560050
H     -0.99598572    -3.97285780    -0.77156198
H      1.23825826    -3.59568609    -0.64388887
H     -2.25265388    -2.51144743     0.91110940
      18
Molecule      18484 -1795.65599614   C#CCC1CC2CC12
C     -0.00247970    -1.17988081    -0.19082643
C     -0.03335293     0.00631981     0.00312831
C     -0.02750576     1.44723506     0.22809727
C      1.36571671     2.06893269     0.04056706
C      2.00897179     2.09489390    -1.38852028
C      2.18047378     3.61431047    -1.26127921
C      0.84177356     4.26490631    -1.07172791
C      1.49571719     3.59732477     0.10900574
H      0.00986270    -2.22796020    -0.35912130
H     -0.74352589     1.92456514    -0.45231621
H     -0.38364736     1.66317059     1.24428638
H      2.05567495     1.59491990     0.74369746
H      2.94897677     1.54199990    -1.43149769
H      1.37121069     1.75839739    -2.21294352
H      3.05187252     4.17640325    -1.57355718
H      0.84760935     5.34977814    -1.03869856
H     -0.04493391     3.84527567    -1.54190394
H      1.74474939     4.15732748     1.00293510
      16
Molecule      18485 -1608.34504715   C#CCC1CC2OC12
C     -0.05117947    -1.14901964    -0.21181984
C     -0.04249267     0.03694848    -0.01495186
C      0.00861033     1.47544593     0.21620844
C      1.42313812     2.04960437     0.06911330
C      2.07934322     2.05410643    -1.36216793
C      2.15577983     3.58258703    -1.26757206
O      0.81801430     4.06273523    -1.07566932
C      1.53728906     3.58584975     0.06757463
H     -0.07632595    -2.19638257    -0.38351733
H     -0.64877647     1.99300222    -0.49191935
H     -0.37417377     1.70038651     1.22073786
H      2.09756939     1.59765763     0.80118679
H      3.05570276     1.56532115    -1.37478014
H      1.46728496     1.66896391    -2.18098114
H      2.86431790     4.26767037    -1.71796496
H      1.64330364     4.26683477     0.90467884
      16
Molecule      18486 -1605.01485440   C#CCC1OC2CC12
C     -0.21632460    -0.58100031     1.04616829
C     -0.03742535     0.16352726     0.11980473
C      0.22013907     1.08210364    -0.98105354
C      1.51443220     1.86960674    -0.76703969
O      1.81532449     2.76536414    -1.87455399
C      2.01477243     3.84577783    -0.95528783
C      0.74089948     4.18882071    -0.25736657
C      1.57824949     3.02211661     0.23381855
H     -0.38958691    -1.24431216     1.85689101
H      0.30616205     0.53011406    -1.92565087
H     -0.61828476     1.77692791    -1.10239627
H      2.34963234     1.17352049    -0.62483330
H      2.85518504     4.50770923    -1.12592449
H      0.78079133     5.05943015     0.39001259
H     -0.20810048     4.03863652    -0.76392857
H      1.97515035     2.96118520     1.23703659
      17
Molecule      18487 -1714.29939348   N#CCC1CC2CC12
N     -0.02041697    -1.13195825    -0.24153309
C     -0.03749424     0.00554725    -0.03723464
C     -0.02517658     1.44563600     0.21282674
C      1.37293897     2.05875910     0.02713449
C      2.00957437     2.10323221    -1.40427236
C      2.18067631     3.62070710    -1.25576208
C      0.84233888     4.26681273    -1.05558830
C      1.49817666     3.58495296     0.11607816
H     -0.74693789     1.92026616    -0.46089851
H     -0.38073114     1.62652706     1.23420856
H      2.06204420     1.57441686     0.72334301
H      2.94814736     1.54944821    -1.45621513
H      1.36970981     1.77903315    -2.23194478
H      3.05261102     4.18583827    -1.55968027
H      0.84634288     5.35084124    -1.00618764
H     -0.04432288     3.85365106    -1.53189779
H      1.74748236     4.13079543     1.01829310
      16
Molecule      18488 -1586.26047890   N#CCC1CC2CN12
N     -0.00727508    -1.25676626    -0.24128370
C     -0.03350502    -0.10793810    -0.12233667
C     -0.06652721     1.34718764     0.01533942
C      1.33249362     1.96338637     0.12883436
C      1.46680881     3.49111622     0.37995568
C      2.28590723     3.11086380     1.61224167
C      1.50115477     2.25397939     2.51526410
N      2.14619283     1.61585806     1.35012386
H     -0.56804706     1.76878167    -0.86419418
H     -0.68726482     1.60448434     0.87983560
H      1.91829561     1.65344838    -0.73944086
H      2.03326758     3.99921365    -0.40144838
H      0.55046321     4.05775810     0.57500752
H      3.23888850     3.54627485     1.89229347
H      1.95767664     1.94394486     3.44955480
H      0.41948364     2.35926255     2.56188278
      16
Molecule      18489 -1589.40681137   N#CCC1CC2NC12
N     -0.09867884    -1.08011436    -0.29978527
C     -0.06618758     0.05312292    -0.07415733
C      0.00615305     1.48472814     0.20687770
C      1.42873996     2.04043253     0.05806332
C      2.06877676     2.07454622    -1.38002095
C      2.17578009     3.59622198    -1.24813129
N      0.79113708     4.08902766    -1.04940913
C      1.56151534     3.57058651     0.10700047
H     -0.65637265     2.02204120    -0.47928595
H     -0.36579390     1.65959676     1.22359155
H      2.10209031     1.55637668     0.76884179
H      3.03407828     1.56684531    -1.41212615
H      1.44115566     1.72022956    -2.20127749
H      2.94148637     4.24813251    -1.64916601
H      0.83251519     5.10653533    -1.00455724
H      1.74331437     4.19020734     0.97672290
      15
Molecule      18490 -1526.77446376   N#CCC1CC2OC12
N     -0.09169642    -1.08674342    -0.28072076
C     -0.06128031     0.04805411    -0.06377603
C      0.00902182     1.48233058     0.20556129
C      1.43231915     2.03608623     0.06268181
C      2.07837435     2.05777117    -1.37297736
C      2.15183028     3.58495046    -1.26070344
O      0.81462211     4.05872046    -1.04850855
C      1.54669673     3.57242072     0.08057070
H     -0.64896516     2.01076023    -0.49214183
H     -0.37288724     1.66721294     1.21666472
H      2.10281232     1.56811452     0.78734335
H      3.05499202     1.57055803    -1.39409631
H      1.46449028     1.68051903    -2.19418442
H      2.85415477     4.27657820    -1.70994713
H      1.65940647     4.23995219     0.92720052
      16
Molecule      18491 -1586.50081502   N#CCC1CN2CC12
N     -0.00781850    -1.13314869    -0.24677661
C     -0.03756201     0.00420646    -0.04417994
C     -0.04005164     1.44549851     0.20114565
C      1.36045505     2.06027437     0.04808765
C      2.03656610     2.14388984    -1.34808263
N      2.28468611     3.62461760    -1.20258668
C      0.94892655     4.23327400    -1.11228144
C      1.49140892     3.58066249     0.09691049
H     -0.74656967     1.91383147    -0.49242427
H     -0.42163546     1.62834479     1.21273742
H      2.03427370     1.58859493     0.76671252
H      2.98033209     1.60216304    -1.41685669
H      1.41462818     1.88891591    -2.21307408
H      0.97403071     5.31827199    -1.13833080
H      0.12592493     3.78970971    -1.66983683
H      1.79893269     4.14890487     0.96912469
      15
Molecule      18492 -1521.87675236   N#CCC1OC2CC12
N      0.05579078    -1.12596899    -0.51884194
C      0.01324127     0.00026790    -0.26529862
C     -0.03095050     1.42188278     0.07039263
C      1.34933877     2.08283450     0.01523452
O      1.91775767     2.13129331    -1.31883303
C      2.16951864     3.53379842    -1.16929857
C      0.89009308     4.29137046    -1.05969430
C      1.46112332     3.59820428     0.16542995
H     -0.71853891     1.92849367    -0.61312540
H     -0.43373948     1.53132634     1.08447570
H      2.03941703     1.55678233     0.68537933
H      3.12112560     3.91799921    -1.51511471
H      0.98658587     5.37227215    -1.03128833
H      0.00219958     3.92547223    -1.56679803
H      1.71487908     4.12202001     1.07634265
      16
Molecule      18493 -1582.04047772   N#CCN1CC2CC12
N      0.06640973    -1.15001725    -0.19333761
C      0.02394558    -0.01440828     0.01327308
C     -0.03908557     1.43254160     0.24877002
N      1.25669839     2.05454813     0.02978236
C      1.78652118     2.17189900    -1.36467676
C      1.97403955     3.67654205    -1.15554333
C      0.64212329     4.30557835    -0.83621551
C      1.35610976     3.50121922     0.22113247
H     -0.85182165     1.83969663    -0.37985165
H     -0.33087128     1.60157103     1.29207917
H      2.70905612     1.59885215    -1.48843533
H      1.07990664     1.88869754    -2.15606384
H      2.84772675     4.24754403    -1.43677068
H      0.66112117     5.37945491    -0.67933280
H     -0.26555515     3.94084533    -1.31084981
H      1.64464375     3.90854405     1.18402402
      17
Molecule      18494 -1648.81250530   N=COC1CC2CC12
N     -0.04718247     1.30328934     0.06598175
C     -0.03028063     0.04099430     0.04053232
O     -1.17071387    -0.64957821    -0.13786138
C     -1.11219557    -2.06527706     0.00215257
C     -1.55129637    -2.67469156     1.37568796
C     -2.63649370    -3.46276186     0.63258813
C     -3.56028783    -2.50616745    -0.05709655
C     -2.23341333    -2.81010590    -0.69983785
H      0.89981320     1.65850169     0.18081740
H      0.85859052    -0.59952933     0.13901674
H     -0.12104856    -2.42275060    -0.29873810
H     -0.76957755    -3.29071344     1.82538756
H     -1.91025301    -1.95226742     2.11463257
H     -2.89646702    -4.49705928     0.81551482
H     -4.41208721    -2.95303261    -0.55896036
H     -3.75085525    -1.52296925     0.36362162
H     -2.16361162    -3.24303887    -1.68984989
      16
Molecule      18495 -1520.17933924   N=COC1CC2NC12
N     -0.08082419     1.32231717     0.09818982
C     -0.06570493     0.06049624     0.08593071
O     -1.21343931    -0.63132560    -0.04411311
C     -1.14054854    -2.03979491     0.05811143
C     -1.57678253    -2.72147590     1.40667486
C     -2.58614154    -3.53550986     0.58993152
N     -3.51483318    -2.53583798     0.02369392
C     -2.23305365    -2.81096320    -0.66857305
H      0.86926664     1.67781259     0.18194954
H      0.82534706    -0.58035592     0.16219962
H     -0.14805449    -2.39066755    -0.24896197
H     -0.77391803    -3.30107857     1.86604976
H     -2.02973975    -2.04795044     2.13618854
H     -2.87527918    -4.56927228     0.72482419
H     -4.23285142    -3.04104258    -0.49531019
H     -2.21899243    -3.14583032    -1.69823608
      15
Molecule      18496 -1457.57271952   N=COC1CC2OC12
N     -0.09269244     1.31138660     0.07044966
C     -0.06004901     0.05090093     0.06493225
O     -1.20100601    -0.65534524    -0.07126039
C     -1.11576226    -2.05927980     0.04318594
C     -1.55125313    -2.73194527     1.39800814
C     -2.57657290    -3.53156525     0.58427575
O     -3.45670133    -2.57200562     0.00051873
C     -2.22396981    -2.83448287    -0.66939405
H      0.85080033     1.68256504     0.15976949
H      0.83647299    -0.58032631     0.15150244
H     -0.12540835    -2.41377321    -0.26821278
H     -0.75350904    -3.32149420     1.85457496
H     -1.99440065    -2.05523397     2.13037242
H     -2.94995184    -4.53618647     0.73764212
H     -2.27416506    -3.14271643    -1.70694297
      16
Molecule      18497 -1520.95807849   N=COC1CN2CC12
N     -0.05547577     1.32847222     0.06590457
C     -0.02716471     0.06989329    -0.00440112
O     -1.17758567    -0.63386738     0.00177919
C     -1.09563178    -2.04950991     0.04318372
C     -1.57252119    -2.76990460     1.33139366
N     -2.57645507    -3.58444600     0.55757569
C     -3.50426957    -2.59536787    -0.01065980
C     -2.20541715    -2.77969809    -0.68768168
H      0.89145691     1.69974208     0.02886446
H      0.86937245    -0.56182190    -0.08501523
H     -0.09861659    -2.37718783    -0.26922883
H     -0.81821861    -3.41526146     1.78500134
H     -2.01771935    -2.12533749     2.09495263
H     -4.36826412    -3.04885532    -0.48583923
H     -3.70802980    -1.67728407     0.53489431
H     -2.11389697    -3.24071764    -1.66518098
      18
Molecule      18498 -1770.28578831   O=CCC1CC2CC12
O     -0.58512218     0.95149801     0.80558972
C      0.04866775     1.08342097    -0.20991531
C      1.40055196     1.74951003    -0.31224669
C      1.34314546     2.99198078    -1.21261646
C      0.60042911     4.27697059    -0.69947433
C      1.87824560     5.08871730    -0.94709783
C      3.00350329     4.53566789    -0.12336305
C      2.62040490     3.82512080    -1.39362302
H     -0.35544248     0.71887571    -1.18507081
H      1.74565407     1.99494602     0.69559492
H      2.10145766     1.02666149    -0.75441403
H      0.94275394     2.70608020    -2.19112223
H     -0.23651518     4.55863514    -1.34160156
H      0.24935825     4.25094004     0.33758792
H      1.91568424     6.08156990    -1.37765216
H      3.93691819     5.08686476    -0.17715339
H      2.80855169     4.09601713     0.85204979
H      3.32911136     3.69760439    -2.20366937
      17
Molecule      18499 -1643.78301690   O=CCC1CC2CN12
O     -0.26646495    -0.08706606     0.14660393
C     -0.11271455     1.09296861    -0.02838626
C      1.22912310     1.79832073    -0.02063106
C      1.37002921     2.77000396    -1.18719574
C      2.72026898     3.49167133    -1.46142106
C      2.65499622     2.86687777    -2.85408471
C      2.56955144     1.39962084    -2.76486754
N      1.32736133     2.17638288    -2.57735292
H     -0.98398372     1.76734636    -0.20034392
H      1.28706492     2.37873538     0.91268353
H      2.02002562     1.04456768     0.01347606
H      0.55213760     3.49598278    -1.13876107
H      2.63010559     4.57898722    -1.45028413
H      3.58244650     3.20382083    -0.85169311
H      2.83597933     3.38965912    -3.78727066
H      2.55856820     0.83334131    -3.69064195
H      3.02357674     0.87746354    -1.92638586
      17
Molecule      18500 -1644.96587225   O=CCC1CC2NC12
O     -0.23738697     0.04207581    -0.15409400
C      0.03902501     1.20218857     0.02024233
C      1.39811056     1.81449860    -0.21280547
C      1.36101331     2.94436314    -1.24785177
C      0.56893898     4.27128962    -0.91843259
C      1.87713739     5.04546707    -1.09574247
N      2.81566836     4.49092694    -0.08972903
C      2.63270686     3.79720434    -1.38611041
H     -0.73630555     1.92170872     0.37455163
H      1.75550972     2.24189014     0.73354614
H      2.08565397     1.02121653    -0.52291347
H      1.05121410     2.55758925    -2.22282488
H     -0.18646042     4.50157273    -1.67204541
H      0.12624491     4.34552210     0.07831251
H      2.01159399     6.04735198    -1.48409067
H      3.68254556     5.02340727    -0.15480310
H      3.47585506     3.61867146    -2.04253624
      16
Molecule      18501 -1582.67739983   O=CCC1CC2OC12
O     -0.21660574     0.02648646    -0.17086040
C      0.03678388     1.19132296     0.00220901
C      1.39240508     1.82270021    -0.21056990
C      1.35630814     2.94531562    -1.25231305
C      0.55241118     4.26742212    -0.93282265
C      1.86803262     5.04102032    -1.07018955
O      2.78001442     4.49230770    -0.10917667
C      2.62536477     3.81289812    -1.35811869
H     -0.75575588     1.90073360     0.33763741
H      1.72565875     2.25851095     0.74096394
H      2.09647789     1.03739157    -0.50267880
H      1.06876115     2.55395034    -2.23272163
H     -0.18248446     4.50575476    -1.70459345
H      0.08357747     4.33830568     0.05195194
H      2.03580436     6.06551000    -1.38046280
H      3.52114749     3.64075271    -1.94395907
      17
Molecule      18502 -1643.02435795   O=CCC1CN2CC12
O     -0.55930951     0.88316328     0.77859030
C      0.07067310     1.04720498    -0.23388124
C      1.41424055     1.73601389    -0.31790570
C      1.35111863     2.97649626    -1.21859670
C      0.64218040     4.27339450    -0.73073594
N      1.85119682     5.12070821    -1.03660728
C      2.91315300     4.60862610    -0.15503375
C      2.60152750     3.84060789    -1.37675093
H     -0.32592053     0.69789233    -1.21718808
H      1.74325365     1.98356780     0.69459540
H      2.13068314     1.02335535    -0.75173206
H      0.96567914     2.68987681    -2.20223694
H     -0.20440773     4.57935299    -1.34755736
H      0.34527237     4.30301775     0.32324088
H      3.80920679     5.22140675    -0.17215488
H      2.64663663     4.22624577     0.82823615
H      3.28836097     3.79033144    -2.21626953
      16
Molecule      18503 -1579.16962190   O=CCC1OC2CC12
O     -0.36444623     0.15292791    -0.21299618
C      0.01904602     1.27401131     0.00416034
C      1.43436209     1.75737693    -0.24391111
C      1.47080866     2.92158904    -1.23115555
O      0.67383980     4.06883319    -0.80680187
C      1.78622897     4.93890784    -1.04089714
C      2.90955306     4.62649201    -0.10918633
C      2.71906139     3.79410974    -1.36315441
H     -0.66386263     2.05072463     0.41026318
H      1.85324111     2.08714087     0.71514838
H      2.03042325     0.92273579    -0.62518468
H      1.11637573     2.59064655    -2.21553773
H      1.59327914     5.89067070    -1.52094441
H      3.75871031     5.30126512    -0.15570206
H      2.69433675     4.22928874     0.87862247
H      3.47779473     3.69176260    -2.12640819
      17
Molecule      18504 -1640.52812529   O=CCN1CC2CC12
O     -0.48618638     0.48383462     0.67511499
C      0.03094536     1.05681154    -0.24762361
C      1.36813567     1.77781984    -0.17687183
N      1.36999399     2.94305708    -1.03753733
C      0.76794317     4.22189729    -0.54904573
C      2.05941288     4.95995049    -0.90780229
C      3.21180033     4.35405510    -0.14617444
C      2.63390969     3.61818980    -1.32783319
H     -0.43654154     1.09661484    -1.25755363
H      1.61079580     1.96616871     0.88165035
H      2.12022688     1.07375071    -0.56351141
H     -0.10689211     4.50956448    -1.14010221
H      0.49793433     4.22797455     0.51592628
H      2.12023252     5.91285346    -1.41478161
H      4.17694659     4.81778799    -0.32492730
H      3.07094299     3.98884656     0.86787170
H      3.21885365     3.34057027    -2.19840988
      17
Molecule      18505 -1668.12599173   O=CNC1CC2CC12
O     -0.11682095    -0.07520081     0.15254787
C     -0.05441553     1.13390576     0.08051025
N      1.08827826     1.85579367    -0.07780179
C      2.40402677     1.26096806    -0.15244990
C      3.22671434     1.33501861    -1.49077372
C      4.38075940     1.97385028    -0.70933057
C      3.91780383     3.26360197    -0.10222193
C      3.54540080     1.96932323     0.57629736
H     -0.94735015     1.78850783     0.13982554
H      1.01197532     2.86045209    -0.10913393
H      2.28690608     0.22532859     0.16545390
H      3.44347821     0.34413688    -1.89407390
H      2.79602928     1.95288381    -2.28550756
H      5.42931224     1.73349711    -0.82637535
H      4.67370341     3.84280592     0.41794992
H      3.17780187     3.87560096    -0.61578344
H      3.85134939     1.76197034     1.59477846
      16
Molecule      18506 -1543.91488491   O=CNC1CC2NC12
O     -0.16660535     0.01179608     0.22244161
C     -0.02656704     1.20955791     0.08368305
N      1.15662485     1.84494452    -0.12035039
C      2.42666152     1.17154996    -0.18171225
C      3.27590436     1.28988900    -1.50972037
C      4.36508360     1.98593251    -0.69337852
N      3.72126451     3.18712042    -0.10230856
C      3.57553580     1.86573769     0.56141108
H     -0.87439447     1.92295950     0.11121884
H      1.17696260     2.84944503    -0.21531355
H      2.26661413     0.13576748     0.11364080
H      3.56939322     0.31046858    -1.89258329
H      2.83373386     1.88631443    -2.31103418
H      5.43690547     1.94927784    -0.83830608
H      4.43889336     3.70063854     0.40769306
H      3.88747620     1.72277597     1.58872528
      15
Molecule      18507 -1480.80751263   O=CNC1CC2OC12
O     -0.15959071     0.00311797     0.26207818
C     -0.03346662     1.19843873     0.09975431
N      1.14565772     1.84009169    -0.12253303
C      2.41725928     1.17072878    -0.18073005
C      3.26968656     1.28636057    -1.50729739
C      4.34902974     1.99323802    -0.68426355
O      3.73176917     3.14860944    -0.09503928
C      3.56542892     1.88027550     0.55615482
H     -0.88675897     1.90477240     0.11655548
H      1.15050196     2.84219208    -0.23857596
H      2.26180963     0.13593446     0.12278731
H      3.56987540     0.30765976    -1.88793158
H      2.83307401     1.88038528    -2.31319612
H      5.42115623     2.02773526    -0.83152884
H      3.86287131     1.81339368     1.59622240
      16
Molecule      18508 -1540.44475755   O=CNC1CN2CC12
O     -0.11825692    -0.05262804     0.25123778
C     -0.06234704     1.14581648     0.08166719
N      1.08066627     1.85787118    -0.13320650
C      2.39320808     1.25767916    -0.15939039
C      3.28648642     1.32868520    -1.43469210
N      4.44607257     1.88568187    -0.64989340
C      3.97538801     3.18301353    -0.14639415
C      3.53057875     1.96586773     0.56575884
H     -0.95711920     1.79953640     0.08357460
H      1.00144391     2.85644711    -0.24549818
H      2.26319520     0.22818821     0.17225454
H      3.53433681     0.35216125    -1.85316385
H      2.94247384     1.99066689    -2.23663686
H      4.75741291     3.76976951     0.32544692
H      3.28446046     3.76645626    -0.75408226
H      3.88131596     1.72309227     1.56365131
      16
Molecule      18509 -1599.35848404   O=COC1CC2CC12
O     -0.11033544    -0.00167238    -0.12788541
C     -0.04371122     1.19060875    -0.10875765
O      1.09229536     1.85654581     0.16256693
C      1.06778913     3.28676543     0.16865312
C      1.61598969     3.96796937     1.45944553
C      2.64673295     4.69884699     0.58910408
C      3.51011207     3.69303724    -0.10808213
C      2.13954050     3.96949086    -0.66616292
H     -0.89923997     1.86621850    -0.31012523
H      0.05899984     3.63250304    -0.07986192
H      0.87610797     4.61630447     1.93308432
H      2.02568977     3.28393055     2.20799857
H      2.92384305     5.73993108     0.68779417
H      4.32318705     4.09945692    -0.70023210
H      3.72866122     2.73627991     0.35798047
H      1.99591915     4.34267503    -1.67256485
      15
Molecule      18510 -1470.79371652   O=COC1CC2NC12
O      0.32419509     0.10911139    -0.04448459
C      0.81269537     1.18952592     0.11058293
O      0.22188635     2.30164926    -0.39368926
C      0.82185551     3.57767585    -0.20592388
C      1.16956477     4.13993312     1.22226882
C      2.54078780     4.52352052     0.65749250
N      3.19218212     3.24734999     0.30126719
C      2.25036123     3.87698493    -0.65911863
H      1.75373361     1.39302231     0.64212256
H      0.13525581     4.26250515    -0.70602474
H      0.52972479     4.97716862     1.50439932
H      1.20754319     3.41303559     2.03572881
H      3.12089003     5.41268921     0.86486875
H      4.13332879     3.45502251    -0.03062792
H      2.57393949     4.14108725    -1.65808126
      14
Molecule      18511 -1407.98378373   O=COC1CC2OC12
O     -0.05673809    -0.01556440    -0.08975217
C     -0.01327244     1.17573679    -0.06077176
O      1.12825369     1.86130471     0.15297102
C      1.07142397     3.27755032     0.17974469
C      1.61457214     3.98622064     1.46852178
C      2.59401968     4.73671054     0.55574296
O      3.40988142     3.73969112    -0.05761803
C      2.13708674     4.00692599    -0.64413268
H     -0.88987945     1.83864614    -0.20678365
H      0.06286948     3.62476151    -0.07352924
H      0.86239346     4.60652640     1.95980194
H      2.09575462     3.32550035     2.19121800
H      2.99635358     5.73740192     0.64881157
H      2.11422143     4.28036597    -1.69247416
      15
Molecule      18512 -1471.25117093   O=COC1CN2CC12
O     -0.06905778    -0.01782310    -0.12466621
C     -0.00875059     1.17254236    -0.17388408
O      1.11289843     1.86023914     0.12142468
C      1.08403169     3.28410852     0.04233482
C      1.58505352     4.06217837     1.28173559
N      2.61476859     4.79459907     0.46039471
C      3.51027421     3.74414313    -0.04577640
C      2.21688818     3.92844224    -0.73403563
H     -0.85150407     1.83157699    -0.46256510
H      0.09590289     3.61566169    -0.29137748
H      0.85238509     4.75743645     1.69458013
H      2.00867964     3.45081984     2.08364970
H      4.38764154     4.14013478    -0.54681391
H      3.68487816     2.85495036     0.55517681
H      2.13742149     4.33264086    -1.73738493
      18
Molecule      18513 -1802.75061820   CC#CC1CC2CC12
C      0.00879253     1.53195495    -0.04886290
C      0.01115189     0.07654171    -0.00248822
C      0.01671571    -1.12841413     0.02726897
C      0.01256516    -2.57991858     0.08799810
C      0.22527055    -3.28151934     1.48785352
C     -1.11170398    -4.00601811     1.30792728
C     -2.22149527    -3.00624304     1.13764264
C     -1.34010593    -3.31671000    -0.03650085
H      0.89812973     1.91703639    -0.56043326
H     -0.86926607     1.91240114    -0.58292023
H     -0.00546823     1.96431500     0.95803235
H      0.73184110    -2.98426646    -0.63083236
H      1.09350458    -3.94343561     1.47709621
H      0.29785255    -2.61251900     2.34995947
H     -1.30566142    -5.03556340     1.58254449
H     -3.22151209    -3.42444521     1.08423012
H     -2.16702598    -2.03236208     1.61833903
H     -1.73218638    -3.71787172    -0.96311195
      17
Molecule      18514 -1676.11481478   CC#CC1CC2CN12
C      0.04498635     1.55148408    -0.07825388
C      0.03775630     0.09735958    -0.01293218
C      0.03657063    -1.10728106     0.02780774
C      0.03238477    -2.55508426     0.09600387
C      0.26827846    -3.24572199     1.47999821
C     -1.11767966    -3.85446438     1.30965219
C     -2.13895754    -2.81647981     1.08015404
N     -1.31988520    -3.24459001    -0.06927594
H      0.98301875     1.92413704    -0.50437515
H     -0.77296496     1.92229171    -0.70580805
H     -0.06963452     1.99895916     0.91522691
H      0.69589411    -2.96806544    -0.66829785
H      1.07962333    -3.97421049     1.44061093
H      0.41326591    -2.59272538     2.34421888
H     -1.37417321    -4.89018989     1.50737164
H     -3.17213390    -3.13771069     0.99123101
H     -2.00444062    -1.81330939     1.47761668
      17
Molecule      18515 -1675.78537231   CC#CC1CC2NC12
C     -0.01226265     1.53268995    -0.05797118
C     -0.02758710     0.07724316    -0.03551294
C     -0.04877347    -1.12684688    -0.01007349
C     -0.06605424    -2.57631663     0.01632558
C      0.32825156    -3.33932191     1.34956354
C     -1.02521785    -4.05200130     1.29072303
N     -2.04826491    -2.98082029     1.36959652
C     -1.42575553    -3.30672575     0.06858255
H      0.67356148     1.93521502     0.69614452
H      0.30831000     1.91642622    -1.03318546
H     -1.00666742     1.94386311     0.14912308
H      0.52969616    -2.97769812    -0.81013282
H      1.18818580    -3.99573326     1.20475528
H      0.47837086    -2.70825427     2.22696861
H     -1.25621668    -5.06523339     1.59463735
H     -2.96108830    -3.43567563     1.37945224
H     -2.02974857    -3.60532596    -0.77954809
      16
Molecule      18516 -1614.02338033   CC#CC1CC2OC12
C     -0.02758007     1.51938852    -0.04629715
C     -0.03371349     0.06388257    -0.03078855
C     -0.04382883    -1.14047163    -0.01477019
C     -0.06076183    -2.58886835     0.01069092
C      0.36829959    -3.34852241     1.33516888
C     -1.00536717    -4.02795658     1.33083762
O     -1.98691510    -2.98666296     1.39895107
C     -1.43163865    -3.30186731     0.12555276
H      0.63849852     1.92248658     0.72483826
H      0.31226401     1.90840385    -1.01267075
H     -1.02926476     1.92249546     0.13986161
H      0.49888285    -2.99860161    -0.83720541
H      1.20615352    -4.02788993     1.16571767
H      0.56502626    -2.71743319     2.20311975
H     -1.29007925    -5.00370118     1.70587960
H     -2.11839403    -3.56103491    -0.67203596
      16
Molecule      18517 -1609.49778204   CC#CC1OC2CC12
C      0.04299239     1.51870663    -0.03588938
C      0.01221658     0.06543799     0.02640789
C     -0.01298023    -1.13751872     0.08247542
C     -0.03688571    -2.58740622     0.13761354
O      0.11645680    -3.14660452     1.48657143
C     -1.06665282    -3.92954365     1.30682162
C     -2.26684181    -3.05376210     1.13786983
C     -1.36573841    -3.33562320    -0.04575157
H      0.95586011     1.87903291    -0.52251710
H     -0.81222702     1.91021778    -0.59766930
H      0.00688007     1.95463572     0.96850135
H      0.74732076    -3.01003152    -0.50247470
H     -1.06177667    -4.94641071     1.68051137
H     -3.22242920    -3.56791938     1.10106674
H     -2.28266382    -2.07017558     1.59791715
H     -1.70423381    -3.78221766    -0.97009286
      17
Molecule      18518 -1650.13717778   CCN=C1OC2CC12
C     -0.15740751     0.38296851     1.07183695
C      0.26929602     0.38661081    -0.39736817
N      0.56371481    -0.97347506    -0.84137175
C      1.69546336    -1.24444607    -1.29198560
O      2.81506154    -0.41464575    -1.50478945
C      3.49447630    -1.51228697    -2.16175030
C      3.72735037    -2.61042249    -1.19031040
C      2.35499677    -2.45721226    -1.85918689
H     -1.00442604    -0.29199823     1.22383087
H      0.66234752     0.04638950     1.71417518
H     -0.44998646     1.38880224     1.38946625
H     -0.56093930     0.75805485    -1.01105131
H      1.11617661     1.06887070    -0.54510010
H      4.03542514    -1.29088869    -3.07115912
H      4.30070285    -3.45778293    -1.55409983
H      3.85433172    -2.37800937    -0.13774601
H      1.88757831    -3.23746638    -2.44085354
      22
Molecule      18519 -2078.24610037   CCCC1CC2CC12
C     -0.08033312     1.58237886    -0.03023253
C      0.08892208     0.06070227    -0.02074837
C      0.64284686    -0.47727399     1.30429133
C      0.81257134    -1.99389780     1.31748024
C      1.92858356    -2.66271399     0.43429692
C      2.47707010    -3.36049841     1.68511865
C      2.88550505    -2.33720307     2.70482130
C      1.42521632    -2.66919539     2.55590134
H      0.87628839     2.08783516     0.14377977
H     -0.47400250     1.93667679    -0.98825380
H     -0.77160638     1.90856168     0.75500407
H     -0.87791735    -0.41714483    -0.22858291
H      0.75516312    -0.23803234    -0.84072169
H      1.60461628     0.00813195     1.51718265
H     -0.03000441    -0.18715837     2.12392694
H     -0.15087673    -2.46142023     1.08478470
H      1.52064826    -3.34716449    -0.31249225
H      2.62596594    -1.98061947    -0.06596420
H      2.82837225    -4.38422987     1.72913247
H      3.35253947    -2.73237892     3.60153996
H      3.28114581    -1.37402197     2.39104090
H      0.85583246    -3.07357744     3.38510084
      20
Molecule      18520 -1891.10959902   CCCC1CC2OC12
C     -0.01904645     1.57942300     0.01367134
C     -0.03530845     0.05040143     0.09087364
C     -1.43274451    -0.54591778    -0.11411578
C     -1.46584758    -2.06677747    -0.02102258
C     -1.23264551    -2.75580113     1.38133261
C     -2.61791772    -3.39808333     1.24212926
O     -3.56578490    -2.33125536     1.11013434
C     -2.84716666    -2.74881502    -0.05743250
H      0.98919667     1.97760557     0.16536637
H     -0.37254073     1.93085216    -0.96224411
H     -0.67015370     2.01985039     0.77686488
H      0.65015667    -0.36251953    -0.66155671
H      0.35756039    -0.27001861     1.06472020
H     -2.12650215    -0.13598227     0.62959740
H     -1.81622902    -0.23912200    -1.09774845
H     -0.80075857    -2.51460942    -0.76816128
H     -0.41048813    -3.47500543     1.36792083
H     -1.12267451    -2.09095317     2.24214683
H     -2.98501749    -4.33737730     1.63926038
H     -3.43724940    -3.05563977    -0.91417471
      20
Molecule      18521 -1888.36550011   CCCC1OC2CC12
C     -0.09463518     1.52661739     0.04546760
C     -0.08764174     0.00611531    -0.12936043
C      0.91488846    -0.47125606    -1.18779213
C      0.90845742    -1.97832198    -1.36054444
O     -0.38327912    -2.52004415    -1.78997545
C      0.26095404    -3.25776608    -2.83030938
C      0.87735099    -2.33961030    -3.83498185
C      1.61186795    -2.64899829    -2.54319819
H      0.88970699     1.89644210     0.35448015
H     -0.35695408     2.03175564    -0.89085257
H     -0.81981290     1.83693393     0.80423538
H      0.14378550    -0.47350934     0.83107814
H     -1.08658542    -0.34331806    -0.41332318
H      0.69569291     0.01003955    -2.14826427
H      1.93273083    -0.16646642    -0.90626199
H      1.18835116    -2.46767851    -0.41704336
H     -0.06586688    -4.27530656    -3.01002092
H      1.30406488    -2.82138215    -4.70959229
H      0.43218794    -1.36628133    -4.01826405
H      2.59675839    -3.09497978    -2.51914181
      20
Molecule      18522 -1890.86298780   CCOC1CC2CC12
C      0.04883567     1.49888132    -0.02169974
C     -0.11361847    -0.00101677    -0.20280825
O      0.94592114    -0.47366475    -1.01222999
C      0.90735841    -1.85884569    -1.24130491
C     -0.12592256    -2.42708079    -2.28447372
C      1.05493479    -2.97840113    -3.09016503
C      1.95943629    -1.85216457    -3.49436739
C      2.05575053    -2.38325360    -2.09033524
H      1.00784662     1.72543204     0.45282070
H      0.01869042     2.00720982    -0.98971741
H     -0.75381222     1.89805893     0.60573047
H     -0.09926719    -0.51268645     0.77495824
H     -1.08619344    -0.22893750    -0.66890915
H      0.82519197    -2.39817158    -0.28577276
H     -0.77604376    -3.19385527    -1.85737998
H     -0.74137996    -1.68146866    -2.79864778
H      1.08784236    -3.94743375    -3.57180727
H      2.78908155    -2.12385435    -4.13899569
H      1.55696651    -0.85902484    -3.67300459
H      2.97428985    -2.80375465    -1.69994807
      19
Molecule      18523 -1762.69543377   CCOC1CC2NC12
C     -0.06406265     1.49495498    -0.03968967
C     -0.12155035     0.00012068     0.22579441
O     -1.33585946    -0.50151193    -0.29966465
C     -1.48707277    -1.87980656    -0.14532502
C     -1.84582446    -2.48856174     1.27079302
C     -3.07836423    -3.11429790     0.61169468
N     -3.89697486    -1.97151844     0.14968070
C     -2.78178303    -2.46252375    -0.69748340
H      0.86405093     1.91854501     0.35590022
H     -0.10867674     1.69474675    -1.11405186
H     -0.90899082     1.99965758     0.43695582
H      0.73550916    -0.51110759    -0.24627496
H     -0.05972221    -0.20151569     1.30751392
H     -0.62024282    -2.41597628    -0.56378190
H     -1.10249690    -3.20308298     1.62943705
H     -2.07992235    -1.75826423     2.04845535
H     -3.52226835    -4.08138279     0.81037797
H     -4.75050837    -2.35558631    -0.25618061
H     -2.96534313    -2.79898784    -1.71053241
      18
Molecule      18524 -1700.55442607   CCOC1CC2OC12
C      0.05673650     1.49452899    -0.01843625
C     -0.12048589    -0.00216035    -0.20800548
O      0.93005774    -0.47655557    -1.03177722
C      0.89530289    -1.85170414    -1.25227800
C     -0.15620880    -2.46865111    -2.26312875
C      1.03850841    -3.03336725    -3.04007302
O      1.80707930    -1.90991058    -3.47217795
C      2.01637879    -2.39012256    -2.14187398
H      1.01937799     1.70925528     0.45398128
H      0.02736609     2.00793431    -0.98347857
H     -0.74011699     1.89606332     0.61472904
H     -0.10104578    -0.52271839     0.76477802
H     -1.09646472    -0.21995394    -0.67081783
H      0.86058899    -2.40624918    -0.30045818
H     -0.80558061    -3.21672026    -1.80349729
H     -0.74788451    -1.74581831    -2.82866755
H      1.11912339    -3.94928646    -3.61288405
H      3.02820036    -2.66337782    -1.86597761
      19
Molecule      18525 -1763.43024736   CCOC1CN2CC12
C      0.04200376     1.51110844    -0.04832717
C     -0.10305863     0.00598140    -0.19233248
O      0.94111174    -0.46924360    -1.02410952
C      0.91312313    -1.85751238    -1.22248921
C     -0.07160131    -2.47043599    -2.26483718
N      1.06361558    -3.08484293    -3.04227011
C      1.87842256    -1.94479269    -3.49196231
C      2.03624524    -2.38842356    -2.09344998
H      1.01126814     1.76181378     0.39183162
H     -0.02613622     1.99847531    -1.02506387
H     -0.74720405     1.91090846     0.59533324
H     -0.05131217    -0.48553737     0.79390595
H     -1.08437842    -0.24682246    -0.62616289
H      0.84995169    -2.38200337    -0.25818312
H     -0.72391069    -3.24899683    -1.86472620
H     -0.66391935    -1.75431811    -2.84413282
H      2.65871966    -2.23128883    -4.19012472
H      1.39507352    -0.99448507    -3.70496283
H      2.93410059    -2.87838390    -1.73237744
      20
Molecule      18526 -1884.58287303   COCC1CC2CC12
C      0.01754125     1.38512319    -0.04351213
O      0.12065084    -0.01687640    -0.03497910
C      0.58145878    -0.52862610     1.19915998
C      0.68206200    -2.03749240     1.08093047
C      1.78076257    -2.66250479     0.15474507
C      2.29261416    -3.48343152     1.34632393
C      2.72929832    -2.56745973     2.45120542
C      1.25683079    -2.82797837     2.26583352
H      0.98976558     1.86952997     0.14313905
H     -0.34007871     1.68353696    -1.03233475
H     -0.69390843     1.74903604     0.71554558
H      1.55958592    -0.08562147     1.45196123
H     -0.11369497    -0.25674602     2.01388207
H     -0.30139642    -2.42410292     0.79874118
H      1.35261063    -3.26481098    -0.64840060
H      2.49946824    -1.96171107    -0.28304974
H      2.60057490    -4.52115037     1.30887227
H      3.16831778    -3.05481094     3.31612829
H      3.16814956    -1.59911504     2.22317634
H      0.66505134    -3.27865046     3.05407424
      19
Molecule      18527 -1757.54985612   COCC1CC2CN12
C      0.77533917     1.30542043    -2.55162093
O      0.82573012    -0.06587127    -2.24001106
C     -0.29742604    -0.50658367    -1.50707519
C     -0.10292598    -1.98494387    -1.22656535
C      0.93758554    -2.46307165    -0.17766285
C     -0.23121964    -3.16381978     0.51240404
C     -1.28750784    -2.20038658     0.86378350
N     -1.23960543    -2.69517825    -0.52951917
H     -0.10175513     1.55228333    -3.17072976
H      0.73955269     1.93021114    -1.64472584
H      1.68198087     1.54801218    -3.11134525
H     -0.39594416     0.07781078    -0.57765850
H     -1.22854662    -0.36311541    -2.08220331
H      0.05276612    -2.48566874    -2.18542850
H      1.68307122    -3.13937911    -0.59757555
H      1.45109285    -1.69601643     0.41004975
H     -0.23171891    -4.18734515     0.87273874
H     -2.15766773    -2.57287206     1.39548244
H     -1.02960087    -1.16989542     1.09406808
      19
Molecule      18528 -1759.20208856   COCC1CC2NC12
C      0.08187571     1.38098080    -0.01778322
O      0.13368757    -0.02385427    -0.02693558
C      0.57461024    -0.56459539     1.20355873
C      0.64326506    -2.07138971     1.05940059
C      1.74681885    -2.68642276     0.12113986
C      2.27722538    -3.46803712     1.32733834
N      2.67366563    -2.45196538     2.33359783
C      1.25112053    -2.86894629     2.22357813
H      1.06959139     1.82687618     0.18130558
H     -0.25889354     1.70488069    -1.00465882
H     -0.62098750     1.76076485     0.74172191
H      1.56532450    -0.16862996     1.47207174
H     -0.12322792    -0.28919495     2.01518368
H     -0.34278224    -2.45934957     0.78946422
H      1.32205561    -3.31831263    -0.66088106
H      2.45162527    -1.97883518    -0.32142221
H      2.71812310    -4.45722413     1.34183371
H      3.06431442    -2.95610039     3.12947958
H      0.73409463    -3.28907119     3.07816379
      18
Molecule      18529 -1697.32902740   COCC1CC2OC12
C      0.07815982     1.38018036    -0.01208698
O      0.13471502    -0.02540446    -0.02700441
C      0.56985892    -0.56962107     1.20225909
C      0.63386136    -2.07643577     1.05762610
C      1.72545735    -2.68746226     0.10255004
C      2.29429403    -3.43749947     1.31370077
O      2.65710899    -2.45294266     2.29046624
C      1.28438817    -2.85804765     2.21434091
H      1.06341341     1.82775192     0.19445231
H     -0.25779829     1.70624385    -0.99964596
H     -0.63041434     1.75353428     0.74486447
H      1.56380090    -0.17991191     1.47172056
H     -0.12559945    -0.29109174     2.01442386
H     -0.35624711    -2.47223009     0.81400917
H      1.29481520    -3.34192714    -0.65798486
H      2.41028560    -1.97952287    -0.36943646
H      2.81455946    -4.38723264     1.35704613
H      0.83251310    -3.24217749     3.12199881
      18
Molecule      18530 -1693.09773105   COCC1OC2CC12
C     -0.26920717     1.31177612     0.45195433
O     -0.16965208    -0.08769075     0.56169444
C      1.15922274    -0.55348475     0.49321951
C      1.11414733    -2.06340695     0.63188320
O      2.41556661    -2.68477498     0.43541906
C      2.25281671    -3.42555217     1.65159732
C      2.21036043    -2.50936933     2.82949943
C      0.95912832    -2.72816528     1.99941630
H      0.12999117     1.67531393    -0.50820549
H     -1.32898803     1.57065779     0.51468849
H      0.27104145     1.82498435     1.26316961
H      1.62523956    -0.29398373    -0.47288705
H      1.77772976    -0.10482550     1.28670143
H      0.39531705    -2.46692839    -0.09182659
H      2.55974501    -4.46461997     1.65610408
H      2.18503881    -2.99527139     3.80012563
H      2.75676553    -1.57096329     2.80135566
H      0.03639103    -3.11172419     2.41073915
      20
Molecule      18531 -1888.84115229   OCCC1CC2CC12
O     -0.03403322     1.45722321    -0.07759124
C      0.01193029     0.04395981     0.05788418
C     -1.40093233    -0.49450305    -0.12882994
C     -1.48122653    -2.01199494     0.00554777
C     -1.28869779    -2.68567221     1.41380081
C     -2.64149354    -3.38790650     1.24436178
C     -3.73010057    -2.36765180     1.07776002
C     -2.85539537    -2.69279503    -0.10243340
H      0.85428236     1.80064108     0.05457306
H      0.68313343    -0.40596132    -0.69284534
H      0.39502309    -0.24740514     1.04970057
H     -2.05529301    -0.00632786     0.60265937
H     -1.76030474    -0.19118210    -1.12030393
H     -0.78825088    -2.47414304    -0.70666725
H     -0.43566777    -3.36711382     1.44070267
H     -1.21694689    -2.00648900     2.27132108
H     -2.85443586    -4.41343708     1.52041809
H     -4.73814303    -2.76602069     1.01952733
H     -3.66559187    -1.40541622     1.58021967
H     -3.27485236    -3.09449451    -1.01771469
      19
Molecule      18532 -1763.21626663   OCCC1CC2CN12
O      0.03091223     1.49008278     0.20020867
C      0.07430900     0.07506016     0.08025219
C     -1.36266356    -0.42911885     0.01065539
C     -1.44372822    -1.94242614    -0.10659959
C     -2.80830257    -2.64042599    -0.37217563
C     -2.14612223    -3.25236431    -1.60451735
C     -1.62881656    -2.20256220    -2.49850904
N     -0.80991456    -2.58241520    -1.32945075
H      0.93456907     1.81835905     0.19200212
H      0.61805186    -0.23699806    -0.82363014
H      0.58656030    -0.38307901     0.94240167
H     -1.89429445    -0.11513246     0.91785418
H     -1.86716191     0.06599389    -0.82654284
H     -0.94890146    -2.39418138     0.75913257
H     -3.07449470    -3.36437717     0.39974584
H     -3.67428760    -1.99930254    -0.56596156
H     -2.20487243    -4.29523879    -1.89914943
H     -1.17333239    -2.51149732    -3.43432713
H     -2.11602625    -1.23152236    -2.53607657
      19
Molecule      18533 -1763.30913803   OCCC1CC2NC12
O     -0.09297619     1.46206641    -0.03063016
C     -0.01650936     0.05075063     0.11150705
C     -1.40941096    -0.52179326    -0.11622594
C     -1.45294982    -2.04087654    -0.01102437
C     -1.25280419    -2.72981714     1.39670969
C     -2.61999910    -3.39613649     1.21936229
N     -3.59848422    -2.28739281     1.09667448
C     -2.82650539    -2.72687003    -0.09243127
H      0.77881439     1.82864198     0.14273423
H      0.68982544    -0.38302256    -0.61686804
H      0.34338834    -0.22812408     1.11541846
H     -2.10197132    -0.08614930     0.61044978
H     -1.75119156    -0.20943491    -1.11145585
H     -0.76936318    -2.49537927    -0.73680748
H     -0.41690073    -3.43244803     1.40696817
H     -1.18063242    -2.06005800     2.25792984
H     -2.93429759    -4.37494394     1.56033359
H     -4.52312236    -2.71058727     1.01920303
H     -3.33899057    -3.07033921    -0.98351696
      18
Molecule      18534 -1701.51451556   OCCC1CC2OC12
O     -0.10090933     1.45905226    -0.02960409
C     -0.01113000     0.04801743     0.09674685
C     -1.40413274    -0.53066481    -0.11694914
C     -1.44249455    -2.04978688    -0.01650719
C     -1.23457886    -2.73714712     1.39122909
C     -2.62145602    -3.37141615     1.23209868
O     -3.55953528    -2.29816804     1.08520979
C     -2.82791668    -2.72136282    -0.07107162
H      0.77105326     1.83163119     0.12958102
H      0.68600904    -0.37431780    -0.64674752
H      0.36537999    -0.23937268     1.09213434
H     -2.08855266    -0.10057878     0.62141082
H     -1.76058338    -0.21383737    -1.10536448
H     -0.77213147    -2.50717912    -0.75311195
H     -0.41565868    -3.46016093     1.39232483
H     -1.13598604    -2.07052936     2.25204945
H     -3.00024876    -4.30782281     1.62481592
H     -3.40699972    -3.02312911    -0.93691790
      19
Molecule      18535 -1762.08298453   OCCC1CN2CC12
O     -0.03577513     1.45951805    -0.05189243
C      0.01026939     0.04509485     0.05355495
C     -1.40636043    -0.48556888    -0.13172695
C     -1.48530088    -2.00467735    -0.02100202
C     -1.31713014    -2.71793992     1.35384957
N     -2.60500050    -3.48429593     1.18826720
C     -3.65831679    -2.45670330     1.12606576
C     -2.85112377    -2.68937673    -0.08726395
H      0.85420763     1.80062109     0.07527116
H      0.67330233    -0.39149061    -0.71190398
H      0.40091967    -0.26828844     1.03606833
H     -2.05353867    -0.00928143     0.61352586
H     -1.77269163    -0.16522869    -1.11504647
H     -0.80874294    -2.45967895    -0.75226796
H     -0.47048389    -3.40495509     1.40549111
H     -1.30819080    -2.07499179     2.24197447
H     -4.65959219    -2.87649186     1.14342990
H     -3.54215181    -1.54353031     1.70610076
H     -3.27031696    -3.15786338    -0.97278539
      18
Molecule      18536 -1698.89717356   OCCC1OC2CC12
O     -0.03245142     1.40312133     0.00595430
C     -0.04466289    -0.00499070     0.19189470
C     -1.43021723    -0.51132925    -0.19330307
C     -1.54959768    -2.01752867    -0.06724291
O     -1.30954738    -2.52052769     1.28747503
C     -2.52185740    -3.27613992     1.23205274
C     -3.70921288    -2.37456275     1.13862670
C     -2.91437740    -2.70771756    -0.11051371
H      0.81331915     1.73795539     0.31736872
H      0.71943776    -0.49573961    -0.43413205
H      0.16148556    -0.27782729     1.23675514
H     -2.17516372    -0.01404798     0.43575457
H     -1.63906810    -0.22703823    -1.23232619
H     -0.84348432    -2.51472173    -0.74682339
H     -2.51174405    -4.28311937     1.63236037
H     -4.67569933    -2.86691841     1.18868207
H     -3.67240003    -1.38784436     1.59035657
H     -3.35231459    -3.18200562    -0.97798988
      15
Molecule      18537 -1550.72838272   N=C1OC2C=CCC12
N      0.15407965     1.05938053     0.47349404
C      0.04414154    -0.10550687     0.02165814
O      0.96306516    -0.90979556    -0.61863108
C     -0.01450467    -2.02280836    -0.68793893
C      0.24597085    -3.10263771     0.31686045
C     -0.53213186    -2.96476846     1.39220687
C     -1.48161930    -1.79072479     1.30447316
C     -1.08490121    -1.11844760    -0.02673844
H      1.09612076     1.42638497     0.32677684
H     -0.12574338    -2.34158319    -1.72593222
H      0.99342562    -3.87293805     0.17066248
H     -0.50900583    -3.61635248     2.25952589
H     -2.52691554    -2.12277313     1.29412216
H     -1.37984719    -1.10777495     2.15494831
H     -1.92908446    -0.80570632    -0.64058044
      16
Molecule      18538 -1670.33796261   O=C1CC2C=CCC12
O      0.02843789    -0.01707602    -0.29051523
C     -0.02767617     1.15641055    -0.06384992
C     -1.17763790     2.13126105     0.24463547
C     -0.09162156     3.17620966     0.66833582
C      0.21432993     3.21827356     2.14251620
C      1.34646850     2.58702176     2.45695200
C      2.06275364     2.01094370     1.25481370
C      1.04826585     2.24722666     0.11717406
H     -1.72679604     2.40708741    -0.66246106
H     -1.89453436     1.80350816     1.00219928
H     -0.21110064     4.16531363     0.21927921
H     -0.44269004     3.70616325     2.85492395
H      1.74471523     2.49232189     3.46161532
H      3.01738607     2.52123346     1.07341858
H      2.29643735     0.94595962     1.37062178
H      1.50152071     2.53904200    -0.83339786
      15
Molecule      18539 -1558.88035824   O=C1CC2C=CCN12
O     -0.02693556     0.05073093     0.39909196
C     -0.07889201     1.21260291     0.10975528
C     -1.19261520     2.23795393    -0.18995056
C     -0.05817655     3.29570642    -0.05324478
C      0.15311274     4.01063897     1.25649827
C      1.21934016     3.52643332     1.89591358
C      1.87958705     2.39387887     1.12810422
N      0.93337469     2.18327335     0.02609430
H     -1.65707784     2.15795125    -1.17489819
H     -1.96593851     2.26743469     0.57981651
H      0.06608937     3.95392549    -0.92069474
H     -0.46185550     4.83893497     1.58638773
H      1.61281807     3.89191478     2.83715793
H      2.87954421     2.66967642     0.76796528
H      1.97980980     1.46863809     1.70589057
      13
Molecule      18540 -1371.31589542   O=C1CC2N=COC12
O     -0.01885925     0.02216256    -0.52032702
C     -0.02051347     1.15244935    -0.14055706
C     -1.12063772     2.14722235     0.28486855
C     -0.00855644     3.18209787     0.62299293
N      0.26866202     3.30153802     2.05978052
C      1.29686480     2.59347449     2.28231096
O      1.91629105     1.94115095     1.25900854
C      1.10333280     2.20696230     0.10449711
H     -1.78198347     2.42454638    -0.54247075
H     -1.73141752     1.82911401     1.13414494
H     -0.11595604     4.16394452     0.16111884
H      1.77108320     2.45123889     3.24660832
H      1.74488597     2.45147111    -0.74366818
      14
Molecule      18541 -1429.95226273   O=C1CN2C=NCC12
O     -0.03381757    -0.01919058    -0.45006559
C     -0.03936520     1.12850305    -0.12771744
C     -1.13797830     2.14492279     0.26511586
N     -0.04734814     3.12781852     0.58409704
C      0.25317175     3.27834914     1.95493558
N      1.34290823     2.79990719     2.40394757
C      2.02162601     2.10912223     1.29511428
C      1.03778389     2.20609476     0.10012774
H     -1.76961505     2.46009467    -0.57090353
H     -1.77093932     1.85969140     1.11201282
H     -0.45611032     3.81619280     2.57856420
H      2.96674189     2.61240939     1.06748384
H      2.26056625     1.07983549     1.58146038
H      1.51142355     2.53478829    -0.82893718
      15
Molecule      18542 -1564.12445487   O=C1NC2C=CCC12
O     -0.08598783     0.04166312     0.19148490
C     -0.04424408     1.23321366     0.04509711
N     -1.02320155     2.18815606    -0.13589862
C     -0.10333392     3.34212981    -0.00601831
C     -0.03856502     3.99280155     1.35230862
C      0.98346090     3.53629287     2.07706713
C      1.83185364     2.51970791     1.34554650
C      1.07284244     2.31029990     0.02096044
H     -2.01290912     2.12123316     0.05999300
H     -0.17757655     4.03925178    -0.84545297
H     -0.76059551     4.73138330     1.68256823
H      1.20866908     3.84406670     3.09304152
H      2.84800382     2.89701566     1.17694175
H      1.93917875     1.58451408     1.90767992
H      1.70659642     2.26333852    -0.86437744
      14
Molecule      18543 -1501.60945153   O=C1OC2C=CCC12
O     -0.26823434     0.22309921     0.46718859
C     -0.08602197     1.32258894     0.05278067
O     -0.98825683     2.14148518    -0.57574206
C      0.01136278     3.23663478    -0.67364260
C     -0.21797662     4.33119316     0.32230214
C      0.56776879     4.18866018     1.39140881
C      1.49497908     2.99697084     1.30383723
C      1.07325733     2.32483870    -0.01967859
H      0.11026491     3.53604612    -1.71777180
H     -0.95345043     5.11258330     0.17601612
H      0.56396062     4.84548418     2.25475568
H      2.54604797     3.30817811     1.27931429
H      1.39123178     2.32456890     2.16304867
H      1.90085242     1.98063662    -0.63938246
      15
Molecule      18544 -1551.11241852   N=C1OC2CC=CC12
N     -0.09494954     1.21533029    -0.61291931
C     -0.05549809     0.07029864    -0.10715447
O      0.97041910    -0.59882088     0.53352562
C      0.17148943    -1.82574648     0.64500630
C     -0.17138004    -2.19008406     2.09269525
C     -1.50125849    -1.50513272     2.31651184
C     -1.98046676    -0.92493233     1.21557199
C     -1.04667821    -1.07514382     0.04166039
H      0.79787619     1.70044367    -0.50726973
H      0.63569762    -2.62115260     0.06061246
H     -0.24017729    -3.27647233     2.23284104
H      0.61312481    -1.83274287     2.77057533
H     -1.99215862    -1.49815955     3.28330102
H     -2.90771005    -0.36981291     1.14521683
H     -1.50642995    -1.42729094    -0.88327880
      16
Molecule      18545 -1670.61971436   O=C1CC2CC=CC12
O      0.06977804     0.20670559    -0.97989124
C      0.04415035     1.20189943    -0.31841665
C     -1.06623495     1.96025094     0.43087660
C     -0.06756910     3.13695720     0.66105798
C      0.32083926     3.42813862     2.12525263
C      1.50067549     2.51490638     2.36221744
C      1.92724126     1.91289813     1.25052079
C      1.09739257     2.27488571     0.04606201
H     -1.94735282     2.17353766    -0.18065321
H     -1.39654984     1.45588101     1.34508025
H     -0.33135030     4.03111966     0.09642144
H      0.59663370     4.47912331     2.28403900
H     -0.51099368     3.22504245     2.81269305
H      1.94981391     2.38945425     3.34169876
H      2.75983145     1.22183090     1.18722264
H      1.68060903     2.65283212    -0.79984276
      15
Molecule      18546 -1557.12144919   O=C1CC2CC=CN12
O     -0.05726763    -0.04169265     0.16316915
C     -0.09238936     1.14535735     0.03091193
C     -1.18496851     2.22400844    -0.13976937
C     -0.02907199     3.25568816    -0.03299856
C      0.23075594     4.07987487     1.25355173
C      1.51118329     3.45425470     1.78673392
C      1.84093357     2.35558894     1.10448158
N      0.94004557     2.12019299     0.03149174
H     -1.73810632     2.19961413    -1.08102930
H     -1.89162424     2.22902085     0.69362892
H      0.11466004     3.85872007    -0.93280445
H      0.34391217     5.14432742     1.02603606
H     -0.58329382     4.00285171     1.98801481
H      2.05865550     3.84424708     2.63427311
H      2.65886915     1.66995042     1.27526727
      14
Molecule      18547 -1443.58051338   O=C1CC2CN=CN12
O     -0.00009296    -0.04182491     0.07113873
C     -0.07027318     1.14457947    -0.00959361
C     -1.18443628     2.20519165    -0.09624068
C     -0.04436065     3.25916165    -0.05466093
C      0.28968507     4.06772337     1.22406300
N      1.49133600     3.43200494     1.80705546
C      1.77334679     2.40173335     1.11954400
N      0.95744588     2.15078293    -0.01306652
H     -1.80228341     2.17053791    -0.99595991
H     -1.83105290     2.19299635     0.78541263
H      0.04263031     3.85675386    -0.96397693
H      0.50417175     5.11505938     0.99535648
H     -0.51126306     4.05939771     1.97353892
H      2.57740999     1.71392972     1.35655001
      13
Molecule      18548 -1372.99573827   O=C1CC2OC=NC12
O     -0.02237577     0.05845354    -0.60546016
C     -0.00164521     1.15832028    -0.14847827
C     -1.09295463     2.12440418     0.37348764
C      0.00006978     3.20342466     0.56377274
O      0.32479437     3.46679982     1.94330800
C      1.37763623     2.65794191     2.22455163
N      1.90073603     1.94290761     1.31345224
C      1.12100143     2.20807140     0.09983978
H     -1.85812648     2.35683110    -0.37291280
H     -1.58764681     1.80900436     1.29656099
H     -0.14544621     4.15418054     0.05410779
H      1.71458295     2.70163653     3.25392400
H      1.76440019     2.43509612    -0.75358867
      15
Molecule      18549 -1540.94676512   O=C1CN2CC=CC12
O      0.05921243     0.11890101    -0.91306261
C      0.02269056     1.14692250    -0.31036037
C     -1.06558005     1.96505940     0.40190594
N     -0.08650127     3.06967013     0.59239987
C      0.21842970     3.41247788     1.99371830
C      1.44099092     2.59243795     2.33661454
C      1.90742353     1.94727285     1.26787085
C      1.05063706     2.23897681     0.06596877
H     -1.93405797     2.22865121    -0.21127895
H     -1.42024803     1.49412835     1.33026884
H      0.41417895     4.48846563     2.10686917
H     -0.64432722     3.18658965     2.63553456
H      1.88327890     2.57693021     3.32591931
H      2.78302150     1.31214051     1.22582075
H      1.60561174     2.66261161    -0.78078587
      15
Molecule      18550 -1565.08454436   O=C1NC2CC=CC12
O     -0.00912077    -0.01425124    -0.08755210
C      0.00550002     1.18384895    -0.02631274
N     -0.98441780     2.13059582     0.08819356
C     -0.10793468     3.30612340     0.05980954
C      0.04260403     4.07905072     1.38634470
C      1.20905045     3.39603964     2.06424123
C      1.78925101     2.47044041     1.29805134
C      1.09598527     2.30502053    -0.02310327
H     -1.98293541     2.03741957     0.20699158
H     -0.27745249     3.94797270    -0.80814759
H      0.24455385     5.14348431     1.21045046
H     -0.87729808     4.03278405     1.98328665
H      1.52075255     3.64946106     3.07170355
H      2.63799467     1.86087482     1.58425146
H      1.73887878     2.31953880    -0.90554146
      14
Molecule      18551 -1502.34112757   O=C1OC2CC=CC12
O      0.02316734     0.08382833    -0.63415611
C      0.05378373     1.16697950    -0.14972211
O     -0.95504141     1.82024520     0.51771151
C     -0.14797547     3.03831456     0.67909997
C      0.21422591     3.32246033     2.13979433
C      1.54622820     2.62777267     2.30982971
C      2.01258436     2.11063115     1.17174463
C      1.05925516     2.32160332     0.02473127
H     -0.61982982     3.86117298     0.14249143
H      0.28619735     4.39947753     2.33635935
H     -0.56160527     2.92975865     2.80789857
H      2.04917617     2.56686139     3.26827137
H      2.94027773     1.56371124     1.05791340
H      1.49762666     2.70319949    -0.89897573
      17
Molecule      18552 -1686.09221534   N=C1OC2CCCC12
N     -0.18363119     1.28022690    -0.24957301
C     -0.08566303     0.06709476     0.05337345
O      0.96593840    -0.63788274     0.60283808
C      0.20162540    -1.89553371     0.56257117
C     -0.19315234    -2.38013477     1.95128959
C     -1.34001650    -1.43810567     2.37425081
C     -2.10902840    -1.16936044     1.06322799
C     -1.01684497    -1.12676445    -0.02061892
H      0.67870869     1.78599638    -0.03851378
H      0.72072714    -2.62436553    -0.06165671
H     -0.55741881    -3.41158566     1.86579373
H      0.65408542    -2.38364906     2.64231593
H     -1.97264370    -1.86585169     3.15561445
H     -0.92759247    -0.50243397     2.76563737
H     -2.79424920    -1.99723909     0.84797603
H     -2.69753579    -0.24910106     1.08935140
H     -1.36318392    -1.37510280    -1.02366418
      16
Molecule      18553 -1558.22963092   N=C1OC2CCNC12
N     -0.15112145     1.24366070    -0.46785991
C     -0.06955318     0.06716852    -0.04720593
O      1.00432141    -0.62699189     0.47889951
C      0.20910408    -1.84879431     0.64649407
C     -0.14566759    -2.13744070     2.09763285
C     -1.30849914    -1.15106594     2.38417730
N     -2.04019208    -0.98463641     1.11567401
C     -1.04105871    -1.10693604     0.06766195
H      0.74169416     1.73309081    -0.38020987
H      0.66094854    -2.67257894     0.09296241
H     -0.49356471    -3.17436621     2.17648468
H      0.70916164    -2.01313681     2.76717736
H     -1.98211335    -1.48983290     3.17379312
H     -0.90752045    -0.17788711     2.68865698
H     -2.72283462    -1.72769711     1.00973921
H     -1.47032663    -1.43606348    -0.87825190
      15
Molecule      18554 -1493.11673837   N=C1OC2CCOC12
N     -0.16359867     1.24232996    -0.46233974
C     -0.07387261     0.06357568    -0.05123434
O      1.00387779    -0.63239719     0.46961326
C      0.20710936    -1.85164176     0.64630187
C     -0.16037376    -2.12330961     2.09781380
C     -1.32152358    -1.13805447     2.33800876
O     -2.00765037    -1.05364733     1.08574447
C     -1.03788528    -1.12196570     0.07304676
H      0.72472928     1.74009479    -0.37353290
H      0.65310701    -2.68284196     0.10079220
H     -0.50727813    -3.15730882     2.19203242
H      0.68231450    -1.97311812     2.77611765
H     -2.04131659    -1.47335889     3.08683589
H     -0.94099238    -0.15054694     2.63377701
H     -1.50445262    -1.45840891    -0.85251789
      15
Molecule      18555 -1493.72730509   N=C1OC2COCC12
N     -0.10663588     1.23540462    -0.50558427
C     -0.03757000     0.05908269    -0.08241462
O      1.02627781    -0.65705962     0.43101676
C      0.19333115    -1.84740175     0.61703953
C     -0.14926267    -2.09787114     2.07803737
O     -1.12415849    -1.12041756     2.41332133
C     -1.96469305    -0.96149871     1.27583689
C     -1.03254814    -1.07554145     0.06282050
H      0.79263128     1.71427330    -0.43360286
H      0.60111873    -2.69969371     0.07316880
H     -0.55219817    -3.11935875     2.18574642
H      0.70431513    -1.97776689     2.74916555
H     -2.73016101    -1.75314744     1.23720671
H     -2.45878191     0.00903402     1.35365182
H     -1.51292238    -1.41344691    -0.85397177
      18
Molecule      18556 -1803.18297222   O=C1CC2CCCC12
O      0.13346053     0.04465474    -0.59249809
C      0.04224886     1.15666645    -0.15749587
C     -1.11529033     1.98180481     0.42662679
C     -0.10431681     3.14151397     0.69532070
C      0.30819219     3.35363414     2.16199932
C      1.29928720     2.21211091     2.46909183
C      2.09566268     2.04307407     1.16021745
C      1.05726945     2.29581580     0.04904848
H     -1.89225732     2.20680933    -0.31095035
H     -1.59840235     1.53658316     1.30312670
H     -0.36476341     4.07190680     0.18992084
H      0.82001303     4.31852629     2.25899785
H     -0.54766674     3.37311575     2.84414772
H      1.93837687     2.42603207     3.32986908
H      0.75574332     1.28737771     2.69824630
H      2.88551822     2.80022687     1.09702765
H      2.57073675     1.06257682     1.06564796
H      1.50001330     2.65450061    -0.88374353
      17
Molecule      18557 -1692.09057835   O=C1CC2CCCN12
O      0.03013859     0.09633421     0.64563679
C     -0.05170406     1.22235457     0.24078855
C     -1.18562552     2.23397583    -0.02646259
C     -0.04268719     3.27432408    -0.18849015
C      0.30702649     4.23749226     0.97213869
C      1.36763762     3.48779808     1.82044465
C      2.03042738     2.49464339     0.83397595
N      0.94179352     2.16030263    -0.07985496
H     -1.79959990     2.04519202    -0.90944257
H     -1.83574014     2.37727072     0.84024942
H     -0.02013352     3.77655036    -1.15849479
H      0.72851668     5.16149571     0.56470761
H     -0.56984042     4.51850546     1.56146710
H      2.08509039     4.16664048     2.28811850
H      0.88247155     2.92045019     2.62162544
H      2.85608482     2.95775969     0.28238737
H      2.40078450     1.58595311     1.31292699
      16
Molecule      18558 -1610.58964852   O=C1CC2CCOC12
O      0.15208256     0.01323235    -0.47818736
C      0.05212862     1.15144223    -0.12952617
C     -1.12085101     2.02750944     0.35114214
C     -0.10139772     3.15390307     0.69598003
C      0.31455227     3.28345206     2.17151755
C      1.38247223     2.18527710     2.33995015
O      2.05145499     2.10940886     1.08047957
C      1.07748816     2.31383746     0.08660116
H     -1.81848240     2.27627398    -0.45476261
H     -1.69654165     1.60656227     1.18182021
H     -0.30892087     4.11496877     0.22749117
H      0.76175713     4.26626644     2.34595532
H     -0.52093581     3.16353955     2.86655407
H      2.13344370     2.40960862     3.10050885
H      0.92008393     1.21739883     2.58802887
H      1.56801813     2.66292046    -0.82603195
      16
Molecule      18559 -1612.64662456   O=C1CC2COCC12
O      0.09055450     0.11217726    -0.76320089
C      0.02363116     1.18243590    -0.23299919
C     -1.12093610     2.00377223     0.37819284
C     -0.10005857     3.15010302     0.65859916
C      0.30611785     3.32400231     2.12420064
O      1.12416668     2.19882761     2.42575974
C      1.95535544     1.98799515     1.29300911
C      1.06552999     2.27438235     0.06845612
H     -1.92188709     2.23863168    -0.32882170
H     -1.56448121     1.54339987     1.26726728
H     -0.31618079     4.09106654     0.15364180
H      0.87029703     4.26188881     2.25732095
H     -0.53401582     3.32093968     2.82408009
H      2.81333614     2.67928609     1.30169332
H      2.33007334     0.96209685     1.33178431
H      1.62585311     2.63279558    -0.79713435
      16
Molecule      18560 -1613.56153336   O=C1CC2OCCC12
O      0.00827966    -0.00175612    -0.39810301
C     -0.00771869     1.14865927    -0.06899393
C     -1.10480570     2.11018363     0.41746776
C     -0.00085444     3.19679883     0.62123474
O      0.35014076     3.47083057     1.96315664
C      1.23917897     2.45404073     2.42080219
C      2.08405689     2.05266621     1.20041035
C      1.08844232     2.23021300     0.04285913
H     -1.83415625     2.34703771    -0.36389251
H     -1.64524888     1.80417838     1.31780619
H     -0.18014674     4.14708813     0.11728305
H      1.82344649     2.87120864     3.24453179
H      0.67778419     1.58822455     2.80567000
H      2.92654203     2.73840835     1.07263683
H      2.47401008     1.03443429     1.27126496
H      1.55940160     2.48747152    -0.90793068
      14
Molecule      18561 -1422.87144588   O=C1CC2OCOC12
O      0.03922108    -0.01408438    -0.34950111
C      0.01055219     1.14385041    -0.06120260
C     -1.10291409     2.12341064     0.36236474
C     -0.01157176     3.20190505     0.62287976
O      0.35404658     3.39651498     1.97749138
C      1.30153305     2.39832208     2.30265677
O      2.03241416     2.11741717     1.12519268
C      1.10903747     2.25637651     0.07225038
H     -1.78909960     2.36648350    -0.45530651
H     -1.69039712     1.82003353     1.23333311
H     -0.16539231     4.17591369     0.16004905
H      1.98491965     2.78418168     3.06270894
H      0.79828047     1.48694341     2.66933718
H      1.63897542     2.50936787    -0.84816791
      17
Molecule      18562 -1673.86833088   O=C1CN2CCCC12
O      0.11846458     0.05501755    -0.73699301
C      0.03350749     1.13270199    -0.22808905
C     -1.08892419     1.94121799     0.43735110
N     -0.13286178     3.07271758     0.61988759
C      0.20691948     3.39325330     2.01386589
C      1.21427580     2.31918854     2.47884554
C      2.03276352     2.04306860     1.20331677
C      1.01750385     2.27608850     0.06050623
H     -1.94589816     2.18269019    -0.20084090
H     -1.46288003     1.48283720     1.36432249
H      0.67342910     4.38575469     2.04398409
H     -0.69866684     3.44061992     2.62518678
H      1.83294695     2.64882285     3.31724377
H      0.68739293     1.41276283     2.79830951
H      2.85683740     2.75771086     1.11056418
H      2.46152484     1.03841106     1.16822917
H      1.47908442     2.70953490    -0.83238030
      17
Molecule      18563 -1699.34521533   O=C1NC2CCCC12
O     -0.04127297    -0.00464516     0.05471816
C     -0.02177541     1.19697728     0.02188179
N     -1.01440137     2.14813224    -0.00158151
C     -0.11938628     3.31392695     0.04322531
C     -0.03986764     4.04345522     1.39038237
C      0.75808596     3.09140828     2.30491572
C      1.80720963     2.45955773     1.36584722
C      1.07407879     2.29497053     0.02614824
H     -2.01549113     2.06432361     0.10566842
H     -0.23268461     3.97790479    -0.81757409
H      0.51327546     4.97960572     1.24579624
H     -1.02471980     4.30725835     1.78853974
H      1.20775449     3.60455034     3.15857782
H      0.09865078     2.31492496     2.70686224
H      2.65677909     3.13984261     1.23540249
H      2.20038523     1.50994975     1.73886789
H      1.72009732     2.28566729    -0.85215586
      15
Molecule      18564 -1506.63768490   O=C1NC2CCOC12
O     -0.01605786    -0.00941487     0.03533134
C     -0.00313391     1.19008824     0.01983793
N     -1.00154279     2.13868538    -0.01413986
C     -0.13202765     3.31678861     0.06765990
C     -0.01393993     3.98051619     1.44375134
C      0.89929803     3.00638511     2.21327675
O      1.80505871     2.48826736     1.23617765
C      1.08361697     2.32658866     0.04569144
H     -2.00692157     2.04648607     0.01330317
H     -0.24609654     4.01422186    -0.76443727
H      0.47470232     4.95380451     1.33359196
H     -0.97922983     4.13402808     1.93311255
H      1.49343443     3.48031564     2.99696777
H      0.31418147     2.19242716     2.66427885
H      1.76911695     2.33702743    -0.80231187
      15
Molecule      18565 -1507.53063088   O=C1NC2COCC12
O     -0.04566155     0.00202178     0.05070315
C     -0.02696267     1.20077076     0.00086868
N     -1.01765636     2.15522179    -0.05976066
C     -0.11972032     3.31231690     0.03575328
C     -0.00777387     3.95944356     1.41942531
O      0.71809607     3.03738133     2.21917284
C      1.73120514     2.48106386     1.38646911
C      1.07172057     2.29693354     0.01739865
H     -2.00844078     2.07341395     0.12147488
H     -0.21616546     4.02507551    -0.78600846
H      0.53084663     4.91794733     1.32923015
H     -0.97003089     4.14408962     1.90497799
H      2.59381069     3.16248103     1.30951363
H      2.06048271     1.54281304     1.83904607
H      1.75364346     2.30415966    -0.83190138
      16
Molecule      18566 -1637.09439347   O=C1OC2CCCC12
O     -0.28986182     0.26768656     0.60543734
C     -0.09357031     1.34873855     0.15073642
O     -1.01332147     2.20274625    -0.40570609
C      0.01986432     3.21499101    -0.69316892
C     -0.11588729     4.44701679     0.19162153
C      0.40252737     3.98808853     1.57096589
C      1.55455678     3.01636222     1.23671222
C      1.08998339     2.30055178    -0.04488978
H      0.05965850     3.40216412    -1.76643488
H      0.52905269     5.23536427    -0.21580064
H     -1.13906452     4.83106126     0.20975313
H      0.72291694     4.82105439     2.20082511
H     -0.39076723     3.46015480     2.11037682
H      2.47317174     3.57302946     1.02032208
H      1.77642445     2.31516027     2.04516335
H      1.89223504     1.90024473    -0.66471456
      15
Molecule      18567 -1509.14082017   O=C1OC2CCNC12
O     -0.21036005     0.25930042     0.60901063
C     -0.04548302     1.34226932     0.15299495
O     -0.99032454     2.16969854    -0.40856608
C     -0.00681512     3.22521480    -0.68619522
C     -0.12385890     4.41417505     0.25617209
C      0.55650530     3.91029971     1.55654908
N      1.61298488     2.96917344     1.14018410
C      1.11864071     2.33888201    -0.06855904
H      0.00256154     3.45543950    -1.75121643
H      0.43566474     5.25589133    -0.16863003
H     -1.15948325     4.73126868     0.40049998
H      0.97623274     4.71191933     2.16704708
H     -0.17016652     3.37232151     2.17586434
H      2.46893053     3.47179017     0.93155609
H      1.91684895     1.95774930    -0.70527520
      14
Molecule      18568 -1443.37531778   O=C1OC2CCOC12
O     -0.01955432     0.31687124     0.73966253
C      0.04181915     1.37812241     0.21340947
O     -1.00389677     2.17804080    -0.19351397
C     -0.10525164     3.23198149    -0.68170165
C     -0.04687263     4.44275380     0.23882813
C      0.88573624     3.96081118     1.36810060
O      1.82144236     3.08056271     0.73342735
C      1.12466582     2.38820323    -0.26496544
H     -0.29648202     3.43418354    -1.73443091
H      0.40448590     5.28087467    -0.30136105
H     -1.03404483     4.74521967     0.59442353
H      1.45615179     4.75856314     1.84638331
H      0.31891148     3.42220757     2.14030844
H      1.82426711     2.01070947    -1.01091541
      14
Molecule      18569 -1444.35737010   O=C1OC2COCC12
O     -0.23752429     0.18825061     0.44063692
C     -0.06744107     1.29976386     0.06051948
O     -0.99265938     2.15523521    -0.48647038
C      0.00494935     3.21849865    -0.65039177
C     -0.16624909     4.33365969     0.37078668
O      0.31397388     3.80026500     1.59802382
C      1.44144267     2.99057534     1.28898706
C      1.08864295     2.30216771    -0.03581900
H      0.07233971     3.52966011    -1.69209593
H      0.42669474     5.20858684     0.05574972
H     -1.20611625     4.63663955     0.51088351
H      2.34793628     3.60370236     1.16254631
H      1.59624974     2.29511154     2.11673858
H      1.93930624     1.98619821    -0.63760803
      20
Molecule      18570 -1958.65911083   CC1CC2=CCCC12
C     -0.15585465     1.53289108    -0.14435153
C     -0.01633693     0.02032452    -0.04888410
C      1.23249531    -0.55373374    -0.83334265
C      1.92261815    -0.58951355     0.50911723
C      2.98208500    -0.18117669     1.19863996
C      2.56838749     0.07815601     2.64648824
C      1.01390368     0.25599158     2.55645813
C      0.63828673    -0.53365743     1.28624261
H      0.78986231     2.03434587     0.08895635
H     -0.44964377     1.83202119    -1.15618607
H     -0.91579990     1.90922539     0.54892914
H     -0.96295361    -0.46264111    -0.30836205
H      1.02414855    -1.54535462    -1.24882011
H      1.67240349     0.07110620    -1.61589610
H      3.97822745     0.02158698     0.82188041
H      2.83760972    -0.75746603     3.30856712
H      3.06029650     0.96556775     3.06034219
H      0.49773663    -0.08774581     3.45746705
H      0.78143724     1.31916598     2.43269889
H      0.21555764    -1.51926992     1.51767175
      18
Molecule      18571 -1767.93074527   CC1CC2=CCOC12
C     -0.00767992     1.53916565     0.01793017
C      0.01058737     0.01905152    -0.02055737
C      1.21056670    -0.60083160    -0.85072675
C      1.90988030    -0.71890031     0.48502123
C      2.90716500    -0.21114993     1.19918037
C      2.36371867     0.08758234     2.59013594
O      0.92780467     0.02627999     2.46394183
C      0.64022838    -0.66501235     1.26515196
H      0.97979250     1.93841641     0.27029944
H     -0.30288274     1.95074655    -0.95265800
H     -0.71281856     1.90062107     0.77224373
H     -0.97149825    -0.37806013    -0.29287838
H      0.93778277    -1.55954670    -1.30120905
H      1.68283367     0.03010432    -1.60706835
H      3.89143397     0.09796419     0.87073720
H      2.70010446    -0.62403660     3.36154392
H      2.64463070     1.09411538     2.92630421
H      0.14283946    -1.62148568     1.47989126
      17
Molecule      18572 -1662.01969709   CC1OC2=NCCC12
C     -0.26810306     1.50508587    -0.22779603
C      0.01826235     0.03681950    -0.01910243
O      1.28789635    -0.36145328    -0.71552812
C      1.86782609    -0.48732200     0.51307509
N      3.01245360    -0.27615542     0.99976621
C      2.71323186    -0.10418721     2.45563678
C      1.19594545     0.32375311     2.54806752
C      0.63414171    -0.44496545     1.34180155
H      0.56163067     2.12429226     0.12404607
H     -0.42502773     1.71490922    -1.28942527
H     -1.17375772     1.78966117     0.31778083
H     -0.79247587    -0.59831715    -0.38268767
H      2.90047393    -1.03553340     3.00660033
H      3.38114878     0.65738589     2.86617634
H      0.73116839     0.06654211     3.50276105
H      1.11855041     1.40707025     2.41089336
H      0.23964433    -1.42717740     1.61463564
      18
Molecule      18573 -1772.32519408   OC1CC2=CCCC12
O      0.15654208     1.40443191    -0.00271310
C      0.07613528     0.00145005     0.01084247
C      0.15758416    -0.63390909     1.45681065
C     -1.35305401    -0.64142096     1.39692746
C     -2.45630530    -0.16406963     1.96607259
C     -3.50241469     0.11666611     0.88821767
C     -2.65475070     0.22451262    -0.42480362
C     -1.39015182    -0.59111260    -0.10750776
H     -0.45405830     1.74025204     0.66555126
H      0.80841126    -0.35284761    -0.71799206
H      0.60241720    -1.63409837     1.42599972
H      0.65338493    -0.04178289     2.23034259
H     -2.60892775     0.06729342     3.01435606
H     -4.24767906    -0.68826523     0.81933706
H     -4.06399424     1.03478680     1.09419308
H     -3.19581232    -0.12547979    -1.30768939
H     -2.38121193     1.27104541    -0.60365485
H     -1.35862479    -1.57133159    -0.59720659
      16
Molecule      18574 -1577.59833819   OC1CC2=CCOC12
O     -0.20879145     1.41980830     0.07512549
C      0.00038505     0.03396237     0.03457952
C      0.15092934    -0.63549627     1.46669475
C     -1.35208536    -0.79239373     1.39996130
C     -2.46747617    -0.28156024     1.90519357
C     -3.39253608     0.04962478     0.74494985
O     -2.59493909    -0.09164434    -0.44805578
C     -1.39102363    -0.71818337    -0.08977269
H      0.61516129     1.83909361     0.34250109
H      0.76527013    -0.25097793    -0.70065326
H      0.71118967    -1.57392759     1.41257162
H      0.55766941    -0.00898126     2.26363433
H     -2.66684736     0.03455904     2.92124919
H     -4.27783264    -0.60111360     0.66992961
H     -3.74839833     1.08646182     0.81518792
H     -1.25552290    -1.65657994    -0.64560950
      20
Molecule      18575 -1968.39617526   CC1CC2C=CCC12
C      0.47136583     1.53849302    -0.17122138
C      0.06383956     0.08316841     0.03036595
C      0.68745823    -0.94433268    -0.96547062
C      1.41080513    -1.65331807     0.22006281
C      2.86228025    -1.30545244     0.40965696
C      3.05766568    -0.44563961     1.41016945
C      1.77233126    -0.05330384     2.10625641
C      0.68026798    -0.71455739     1.23771674
H      1.55960842     1.65560727    -0.19875109
H      0.07720390     1.91149751    -1.12338101
H      0.08050103     2.18522985     0.62227497
H     -1.02928011     0.02640630     0.04193619
H     -0.05011107    -1.57149896    -1.47343284
H      1.35119265    -0.51449660    -1.72201266
H      1.22511716    -2.73019137     0.29294315
H      3.64600524    -1.71872133    -0.21770790
H      4.02471931    -0.06288393     1.72057941
H      1.75345172    -0.42488171     3.14006773
H      1.65521273     1.03487005     2.17775756
H     -0.08933818    -1.19425906     1.84515963
      17
Molecule      18576 -1676.06586904   CC1CC2N=COC12
C      0.24156386     1.57480244     0.02194011
C      0.06020218     0.06379745     0.03567001
C      0.89973229    -0.79002687    -0.97443104
C      1.44515135    -1.64758976     0.20380966
N      2.86837652    -1.43150206     0.50193379
C      2.89315435    -0.56586257     1.42775956
O      1.73397125    -0.06967953     1.93737322
C      0.67671158    -0.74198830     1.21320992
H      1.29158888     1.84951262     0.15563834
H     -0.09881063     1.99092467    -0.93209750
H     -0.33162520     2.05356605     0.82271041
H     -1.00483374    -0.17927530    -0.04305851
H      0.31547678    -1.33329717    -1.72063192
H      1.69175682    -0.23546763    -1.48368516
H      1.21321971    -2.71362450     0.17017042
H      3.78771236    -0.15850448     1.88617469
H     -0.01156102    -1.16465979     1.94740491
      18
Molecule      18577 -1783.59400913   CC1OC2C=CCC12
C      0.32101925     1.47232661    -0.26223748
C      0.03841146     0.02525556     0.09310163
O      0.57273584    -0.89936003    -0.89001330
C      1.35905238    -1.58655438     0.11910390
C      2.83248565    -1.28616643     0.06213700
C      3.19245471    -0.41611795     1.00639721
C      2.03910711     0.02560149     1.88169578
C      0.81966848    -0.67149780     1.24591036
H      1.39403127     1.65941773    -0.35625752
H     -0.14721820     1.70929268    -1.22286593
H     -0.09472879     2.14890051     0.49277382
H     -1.04643789    -0.12259990     0.18743070
H      1.12015849    -2.65641563     0.13371487
H      3.49340216    -1.72887535    -0.67430269
H      4.20160707    -0.04605630     1.15795701
H      2.18575318    -0.28925302     2.92299835
H      1.94192448     1.11795117     1.91020945
H      0.16808671    -1.13932017     1.98380755
      18
Molecule      18578 -1783.74084634   OC1CC2C=CCC12
O     -0.16467978     1.38106769     0.76412696
C     -0.03553310     0.12251542     0.13948184
C      0.54988203    -1.01917335     1.02147703
C     -0.85505797    -1.69258873     1.06094950
C     -1.72074353    -1.31532758     2.23543495
C     -2.67966512    -0.44341890     1.91225401
C     -2.65935932    -0.06365978     0.44649155
C     -1.35607349    -0.71220357    -0.05230150
H     -0.57406828     1.24015450     1.62556233
H      0.51076038     0.31734178    -0.78672237
H      1.30087056    -1.61881240     0.49937656
H      0.96959780    -0.69551416     1.97899123
H     -0.86661382    -2.76880953     0.86019372
H     -1.56437609    -1.72683604     3.22788411
H     -3.41868528    -0.05117457     2.60375240
H     -3.54589728    -0.44649949    -0.07605613
H     -2.64964325     1.02244478     0.29758074
H     -1.43449399    -1.13425831    -1.05561660
      15
Molecule      18579 -1489.60394037   OC1CC2N=COC12
O      0.57982535     1.04385772    -0.62568889
C      0.12889308    -0.14832547    -0.05076816
C      0.16110423    -0.31636538     1.50711455
C     -1.34098343    -0.73114887     1.48298055
N     -2.23442563     0.23997835     2.13214046
C     -2.58888825     1.03811390     1.21686035
O     -2.15754998     0.84185821    -0.06641376
C     -1.40333198    -0.39523875    -0.03838502
H     -0.11737818     1.69890631    -0.49646596
H      0.65405880    -0.96698848    -0.55262631
H      0.86465816    -1.06179733     1.88347453
H      0.31967524     0.62435413     2.03897317
H     -1.56658923    -1.74915327     1.80080235
H     -3.22899206     1.90458612     1.33890410
H     -1.83501739    -1.07532866    -0.77462005
      20
Molecule      18580 -1969.94486863   CC1CC2CC=CC12
C     -1.01636457     1.16981168    -0.00614812
C     -0.08650109    -0.03404615    -0.02765623
C      1.17951815     0.01337535    -0.93127282
C      2.02706534    -0.61471859     0.21348999
C      3.24317523     0.19612202     0.70111180
C      2.62963739     1.14545642     1.70711715
C      1.35183428     0.86554338     1.97097024
C      0.84389202    -0.32311780     1.19870242
H     -0.46785137     2.08836319     0.22833770
H     -1.49962179     1.30880612    -0.97994197
H     -1.80845439     1.05266244     0.74254512
H     -0.66510332    -0.93786449    -0.24982060
H      1.13088818    -0.54085390    -1.87213519
H      1.49135265     1.03915524    -1.15370826
H      2.24755120    -1.67090268     0.04966354
H      4.01098421    -0.43450134     1.17103687
H      3.74275066     0.72267931    -0.12315547
H      3.19579648     1.94963133     2.16620423
H      0.73436170     1.41199862     2.67660130
H      0.49736379    -1.12440128     1.86141195
      17
Molecule      18581 -1676.30306762   CC1CC2OC=NC12
C      0.11521515     1.58438289    -0.02736955
C      0.04377703     0.06689492     0.03641882
C      0.91827946    -0.76330636    -0.96185352
C      1.41757638    -1.64086929     0.20946669
O      2.83240765    -1.52577160     0.48389120
C      2.92210595    -0.50943401     1.38013115
N      1.87316710     0.03615225     1.84117322
C      0.74095587    -0.67199122     1.22350564
H      1.14523270     1.93392835     0.08640532
H     -0.26956167     1.94838026    -0.98638001
H     -0.47797867     2.04323735     0.77022868
H     -1.00076424    -0.25761601    -0.02089660
H      0.38154596    -1.28497256    -1.75745493
H      1.73402269    -0.18981252    -1.41037688
H      1.15814611    -2.69910691     0.19251762
H      3.93814664    -0.24137683     1.64917773
H      0.08030165    -1.06351965     2.00166395
      18
Molecule      18582 -1785.68236064   CC1OC2CC=CC12
C     -0.78409705     1.35208217     0.02536264
C     -0.01634941     0.04927151    -0.03144791
O      1.15760993     0.12704453    -0.87845957
C      1.98585366    -0.52351227     0.11114017
C      3.15913317     0.35218436     0.57742903
C      2.58764333     1.07561129     1.77585952
C      1.36268974     0.65679107     2.09972999
C      0.85849511    -0.41411322     1.17218466
H     -0.15505104     2.15693053     0.41409749
H     -1.12256115     1.62961748    -0.97806191
H     -1.66741855     1.25113418     0.66577241
H     -0.67413000    -0.76204368    -0.37780315
H      2.28302274    -1.52581621    -0.21651068
H      4.04402027    -0.24129060     0.84378478
H      3.45981256     1.03210020    -0.22871007
H      3.13981740     1.84353638     2.30740705
H      0.77641505     1.03735585     2.92910078
H      0.51193950    -1.31672535     1.68182720
      18
Molecule      18583 -1784.85279312   OC1CC2CC=CC12
O      0.61288436     0.76841783    -0.93010862
C      0.11376018    -0.25667516    -0.10996385
C      0.17278596    -0.09319972     1.43489533
C     -1.28477499    -0.62985018     1.54576537
C     -2.31045514     0.32190806     2.19391553
C     -2.73121912     1.20169806     1.03780609
C     -2.26807903     0.76859429    -0.13725573
C     -1.43103767    -0.47596814    -0.00849039
H      0.15314429     1.57983176    -0.68543392
H      0.61862089    -1.16924536    -0.43914392
H      0.95434293    -0.65011069     1.95703960
H      0.24735828     0.95954719     1.72790690
H     -1.34073294    -1.65102077     1.92435058
H     -3.17481574    -0.21057167     2.61442702
H     -1.87193508     0.89504111     3.02156271
H     -3.36491671     2.07262890     1.17164570
H     -2.47659302     1.23405681    -1.09514236
H     -1.82583740    -1.30950056    -0.59897276
      15
Molecule      18584 -1491.10180547   OC1CC2OC=NC12
O      0.54772549     1.08259932    -0.60929322
C      0.12172403    -0.11966462    -0.04141721
C      0.12730055    -0.27439306     1.52099362
C     -1.33201171    -0.78422499     1.46492488
O     -2.28876451     0.09430927     2.11136838
C     -2.63080809     0.98220767     1.15317824
N     -2.21034139     0.83639307    -0.03905817
C     -1.41145188    -0.40180374    -0.04067764
H     -0.19953014     1.69386356    -0.55477401
H      0.68395965    -0.92646349    -0.52189955
H      0.86512669    -0.96549862     1.93352146
H      0.20874357     0.68314212     2.04066862
H     -1.53133554    -1.80275959     1.79321724
H     -3.27578937     1.78576104     1.49241389
H     -1.79684952    -1.10186876    -0.78577475
      17
Molecule      18585 -1656.34952153   OC1CN2CC=CC12
O      0.60821741     0.85625333    -0.89781263
C      0.14804391    -0.22798888    -0.13848770
C      0.17151482    -0.12875221     1.40873730
N     -1.21937436    -0.65336425     1.47975210
C     -2.18320895     0.22382934     2.16579437
C     -2.71271233     1.13431674     1.07744385
C     -2.27167706     0.75266388    -0.12200161
C     -1.38832028    -0.46067223     0.00154557
H      0.12127529     1.63837570    -0.61282894
H      0.67082955    -1.10729283    -0.52046170
H      0.90801336    -0.73770692     1.94240161
H      0.26817349     0.91427637     1.74560491
H     -2.99746760    -0.35508400     2.62649466
H     -1.68769256     0.76709995     2.98154135
H     -3.39694720     1.95326568     1.27031900
H     -2.54080194     1.20029019    -1.07166195
H     -1.79013409    -1.32577688    -0.54166073
      20
Molecule      18586 -1959.91914984   CC1CC2CCC=C12
C     -0.01861083     1.56175851     0.15453582
C      0.00579224     0.04713787     0.01662837
C      1.05812304    -0.64025128    -0.94168505
C      1.25339141    -1.76864684     0.13228544
C      2.57914114    -2.16766531     0.81085192
C      2.32216319    -1.85261618     2.32320775
C      1.25800991    -0.75631659     2.27891847
C      0.64068600    -0.79545126     1.10267195
H      0.97532205     1.94380522     0.40940933
H     -0.33855081     2.03759588    -0.77883717
H     -0.71132094     1.87636990     0.94261533
H     -0.99479124    -0.32569944    -0.23796761
H      0.70517956    -0.93614823    -1.93310764
H      1.95500370    -0.02136678    -1.04228031
H      0.61798810    -2.63277625    -0.09805897
H      2.87154667    -3.20770988     0.63894099
H      3.39441082    -1.53238858     0.44564566
H      1.97418710    -2.74423429     2.86459902
H      3.23227686    -1.52066622     2.83513158
H      1.11941068    -0.03403857     3.07533306
      18
Molecule      18587 -1768.37815952   CC1CC2OCC=C12
C     -0.00062874     1.53953452     0.17832083
C      0.00892291     0.02978388     0.00196254
C      1.12744554    -0.65234755    -0.88589895
C      1.17776080    -1.82207825     0.16370101
O      2.36741423    -2.28242833     0.77266462
C      2.32804876    -1.87963431     2.15656462
C      1.25578096    -0.80132015     2.23892739
C      0.55804306    -0.84800956     1.11034447
H      0.97736357     1.89751681     0.51545269
H     -0.24169577     2.04174443    -0.76453284
H     -0.74663972     1.84657125     0.91915432
H     -0.97361900    -0.31995755    -0.33672025
H      0.86188990    -0.90598834    -1.91518350
H      2.05307752    -0.07271965    -0.86107645
H      0.55523383    -2.66859606    -0.15919407
H      2.12779821    -2.75573315     2.79459242
H      3.31465779    -1.48839113     2.43860392
H      1.22080698    -0.06533835     3.03217253
      18
Molecule      18588 -1769.25855531   CC1OC2CCC=C12
C      0.10387963     1.50805469     0.12611554
C     -0.01242722     0.00038691     0.04770059
O      0.96338341    -0.61495459    -0.86543417
C      1.24293001    -1.68148205     0.10691858
C      2.64791250    -1.92253036     0.68093218
C      2.40076970    -1.80598493     2.22513496
C      1.22526203    -0.82896844     2.30794111
C      0.57524537    -0.85039951     1.15038561
H      1.11063317     1.79836364     0.43639030
H     -0.10618748     1.95490010    -0.85055724
H     -0.61899105     1.90650090     0.84600980
H     -1.02706060    -0.29635765    -0.25526735
H      0.74093471    -2.60449260    -0.21380854
H      3.10069655    -2.87275120     0.38453782
H      3.30369837    -1.10888893     0.35531852
H      2.17030241    -2.78433248     2.66843330
H      3.27919258    -1.42605445     2.75703990
H      1.06301016    -0.16572973     3.14934601
      18
Molecule      18589 -1772.21098736   OC1CC2CCC=C12
O     -0.21737374     1.42915055    -0.07695307
C      0.00333751     0.04521188     0.00076580
C      0.29505401    -0.63727635     1.40040157
C     -0.68741716    -1.78950145     0.99035668
C     -1.94681858    -2.21976950     1.77222834
C     -3.12428298    -1.88854639     0.79421735
C     -2.55306979    -0.77470255    -0.08050028
C     -1.22713688    -0.81628562    -0.02720170
H      0.63418551     1.86754990    -0.16720841
H      0.75613352    -0.28417369    -0.73204902
H      1.33324214    -0.89991410     1.62172088
H     -0.11838100    -0.01781828     2.20037320
H     -0.13966556    -2.63915867     0.56634951
H     -1.93562163    -3.26934111     2.08039565
H     -2.05115929    -1.61269013     2.67851221
H     -3.41588468    -2.76886157     0.20365122
H     -4.02515128    -1.56707907     1.32833387
H     -3.16518863    -0.03010682    -0.57462421
      16
Molecule      18590 -1580.26901849   OC1CC2OCC=C12
O     -0.27771179     1.40174972    -0.05398129
C      0.00666013     0.03147793     0.02047394
C      0.20721334    -0.65993652     1.43525759
C     -0.68056248    -1.84795372     0.91463574
O     -1.81489775    -2.33370258     1.60546229
C     -2.98676049    -1.91674276     0.87636308
C     -2.51278031    -0.82586329    -0.07162174
C     -1.18738700    -0.87548803    -0.10363288
H      0.55430897     1.88465395    -0.06807108
H      0.82824216    -0.24863957    -0.65432329
H      1.23136234    -0.88505981     1.74390414
H     -0.31884898    -0.08661945     2.20039687
H     -0.06525958    -2.68433457     0.55718689
H     -3.43739301    -2.78475223     0.36881542
H     -3.72884291    -1.53142958     1.58810770
H     -3.16693463    -0.06669527    -0.47920544
      16
Molecule      18591 -1543.02382146   OC1CN2CCN=C12
O      0.26084460     1.38082095    -0.02856199
C      0.11234446    -0.00095169     0.04232313
C     -1.32898314    -0.65842058     0.02147496
N     -0.80270360    -1.64529249    -0.96696011
C     -1.32920490    -1.97851265    -2.29821693
C     -0.06135669    -1.69687594    -3.17653017
N      0.75016714    -0.70755588    -2.40822294
C      0.28607187    -0.81123853    -1.23159567
H      0.11680067     1.64682541    -0.94413458
H      0.70232457    -0.36205384     0.88804044
H     -1.71121049    -1.09792776     0.94502928
H     -2.06372720     0.03392883    -0.40922052
H     -1.67844414    -3.01135663    -2.36482451
H     -2.15977963    -1.30871081    -2.56737058
H      0.52133463    -2.61435826    -3.32522565
H     -0.30754470    -1.29755511    -4.16351647
      22
Molecule      18592 -2101.56058719   CC1CC2CCCC12
C     -0.79857307     1.36134558     0.11022438
C     -0.04538246     0.04421275    -0.01744692
C      1.20260345    -0.00247142    -0.94644789
C      2.02137655    -0.70746829     0.17481859
C      3.22149977     0.06896060     0.73092866
C      2.58871451     1.20463497     1.55943539
C      1.35035182     0.54793421     2.20459144
C      0.83112290    -0.47432983     1.17332801
H     -0.13106283     2.18787197     0.37684201
H     -1.28128772     1.62426687    -0.83800197
H     -1.58125637     1.30592292     0.87552318
H     -0.75513209    -0.73909857    -0.30459544
H      1.08421254    -0.56322082    -1.87731178
H      1.58944750     0.99026406    -1.20139743
H      2.25702986    -1.74979842    -0.04997438
H      3.81276309    -0.58219816     1.38697480
H      3.89257903     0.43428930    -0.05406075
H      3.27653003     1.62802104     2.29730934
H      2.28531751     2.02697119     0.90061154
H      1.65452318     0.01154451     3.11131121
H      0.59262416     1.27619046     2.50963801
H      0.41782319    -1.35743391     1.66643985
      20
Molecule      18593 -1914.47805164   CC1CC2CCOC12
C      0.25042303     1.59548417     0.16795191
C      0.11226104     0.08779704     0.02904756
C      1.06766096    -0.67418279    -0.93899129
C      1.38047159    -1.70989515     0.18347815
C      2.81368003    -1.74980980     0.71617665
C      2.89675440    -0.44568499     1.52421225
O      1.59249927    -0.22968298     2.05827102
C      0.61843155    -0.81047715     1.20292241
H      1.26918104     1.87541358     0.45098469
H      0.00806003     2.09864960    -0.77464201
H     -0.42112018     1.98560376     0.94015266
H     -0.92966529    -0.17052483    -0.19136853
H      0.60997923    -1.07838833    -1.84489884
H      1.94264832    -0.08612731    -1.23614830
H      0.95515099    -2.69913019     0.00940128
H      2.95021365    -2.61313715     1.37566614
H      3.56828793    -1.80069085    -0.07427983
H      3.59750530    -0.49271584     2.36294914
H      3.19762451     0.39558117     0.88043736
H     -0.15441413    -1.24999168     1.83986811
      20
Molecule      18594 -1912.64635150   CC1CC2COCC12
C     -0.79515140     1.31179862    -0.00262046
C     -0.07661871    -0.03043522    -0.02879614
C      1.13746472    -0.16340255    -0.99489895
C      2.03921940    -0.63769777     0.17776772
C      3.09336646     0.36779803     0.64436795
O      2.36899035     1.39156707     1.32021480
C      1.35674579     0.72400104     2.06903160
C      0.84906346    -0.41224562     1.17598763
H     -0.08831940     2.13257269     0.15634466
H     -1.30691616     1.49228101    -0.95456220
H     -1.54983142     1.35290644     0.79123839
H     -0.80544709    -0.82827116    -0.20413195
H      1.01208389    -0.88264016    -1.80787362
H      1.45805231     0.79039796    -1.42611435
H      2.42947543    -1.65276902     0.08962699
H      3.81114245    -0.11223289     1.33072178
H      3.65207405     0.83758355    -0.17067172
H      1.77974587     0.30925169     2.99924603
H      0.59994035     1.46519983     2.33824662
H      0.51097074    -1.26935145     1.76160303
      20
Molecule      18595 -1913.54306253   CC1CC2OCCC12
C     -0.76704654     1.34335858    -0.06587246
C     -0.03756416     0.00675599    -0.05731198
C      1.25270584    -0.12640496    -0.92140245
C      2.01499943    -0.70981632     0.30401232
O      3.10762648     0.04626750     0.78910418
C      2.58001845     1.16309392     1.49559830
C      1.29209300     0.65951326     2.17318744
C      0.77636453    -0.42458242     1.21136289
H     -0.09106217     2.17784361     0.15051003
H     -1.21330905     1.53252450    -1.04853621
H     -1.57425982     1.36759118     0.67491122
H     -0.74978008    -0.78464458    -0.31206460
H      1.18226837    -0.78230228    -1.79255690
H      1.66867740     0.83144550    -1.24787815
H      2.35007391    -1.74351650     0.19690655
H      3.34461942     1.50350732     2.19913193
H      2.36163082     1.99447446     0.80629807
H      1.53390868     0.20395469     3.13804221
H      0.57466678     1.46370010     2.35602049
H      0.35012182    -1.27147178     1.75187717
      18
Molecule      18596 -1728.15731260   CC1CC2OCOC12
C      0.29302921     1.58543728     0.10931106
C      0.11006558     0.07811379     0.02158544
C      1.05612313    -0.73959919    -0.91426410
C      1.36280916    -1.71867880     0.25796844
O      2.68854520    -1.74723975     0.74957399
C      2.85126067    -0.55678896     1.48356660
O      1.59805681    -0.23031685     2.05446306
C      0.58500526    -0.78941843     1.23133210
H      1.32014013     1.84455293     0.38202099
H      0.06469760     2.06155731    -0.85020899
H     -0.36594572     2.02147405     0.86738108
H     -0.93773192    -0.15672470    -0.19505670
H      0.59224338    -1.19049276    -1.79426739
H      1.94422768    -0.18925494    -1.23819335
H      1.02482052    -2.74723816     0.12883430
H      3.57813635    -0.72768061     2.28340791
H      3.19983678     0.26177166     0.82976728
H     -0.18985527    -1.19875279     1.88324197
      20
Molecule      18597 -1918.70181788   CC1OC2CCCC12
C      0.25635627     1.56852584    -0.18506827
C      0.10919854     0.07822214     0.04291921
O      0.84823791    -0.72201491    -0.91437210
C      1.34861476    -1.59226630     0.13060973
C      2.86980986    -1.58537849     0.21999956
C      3.19960523    -0.21579345     0.84425306
C      2.04986615     0.02679438     1.84856546
C      0.80532073    -0.63722487     1.22929714
H      1.29779724     1.89223560    -0.11444940
H     -0.11313402     1.82837142    -1.18233447
H     -0.33358042     2.12699647     0.55002738
H     -0.95811053    -0.18852008    -0.00068188
H      0.90789465    -2.59336239     0.05804003
H      3.19032830    -2.40023114     0.88198854
H      3.33645066    -1.74502928    -0.75638209
H      4.18408254    -0.18899769     1.31927301
H      3.19403771     0.55027971     0.06306692
H      2.27748965    -0.47191415     2.79783534
H      1.90106886     1.08654195     2.07723391
H      0.12609533    -1.04601041     1.97876804
      18
Molecule      18598 -1730.30088494   CC1OC2CCOC12
C      0.30261587     1.58019057     0.14347196
C      0.13836740     0.07810168     0.09670716
O      1.04386750    -0.58808761    -0.82815349
C      1.37968522    -1.59657948     0.15420902
C      2.84821093    -1.58815798     0.55022665
C      2.93386364    -0.34014205     1.44130695
O      1.65939083    -0.22917641     2.08589732
C      0.66043027    -0.79817059     1.26357658
H      1.28940485     1.86473950     0.51352747
H      0.16519541     2.00236005    -0.85687738
H     -0.45046118     2.01905498     0.80624701
H     -0.90034882    -0.18410009    -0.15510516
H      0.98565617    -2.58064203    -0.11873770
H      3.07801151    -2.49469815     1.12029507
H      3.51044725    -1.54077466    -0.31746107
H      3.69355708    -0.40764735     2.22441210
H      3.13842356     0.55101970     0.83380861
H     -0.08623422    -1.27218181     1.90344676
      18
Molecule      18599 -1728.37380336   CC1OC2COCC12
C      0.28538852     1.50754928    -0.22089469
C      0.04306095     0.04182263     0.07603346
O      0.66749718    -0.83286567    -0.90007381
C      1.35978246    -1.57403243     0.12102188
C      2.86352421    -1.31477986     0.13497976
O      3.02968541    -0.04331261     0.75364300
C      2.05215438     0.04017209     1.78612850
C      0.80368560    -0.65358028     1.23848121
H      1.35578918     1.72226831    -0.26381176
H     -0.15795258     1.76551091    -1.18781709
H     -0.18052391     2.13939849     0.54354289
H     -1.03636394    -0.16042579     0.11801082
H      1.09544739    -2.63644020     0.11406828
H      3.37361160    -2.10309100     0.71430230
H      3.29491531    -1.26778306    -0.86778675
H      2.39962900    -0.47846245     2.69494125
H      1.91294287     1.09750335     2.02668125
H      0.17828875    -1.09553781     2.01379852
      19
Molecule      18600 -1787.40675666   CN1CC2OCCC12
C     -0.03226474     1.42565157    -0.10029302
N      0.04773978    -0.00325268     0.09191051
C     -1.18671570    -0.74604599     0.41693084
C     -0.40203033    -1.56181426     1.47692651
O      0.10079518    -2.82097112     1.08221897
C      1.32442312    -2.63292366     0.36501640
C      1.97269183    -1.37772862     0.96991688
C      0.74439053    -0.52818912     1.28976167
H      0.97137776     1.84188870    -0.23902606
H     -0.61145288     1.64815505    -1.00299707
H     -0.50859924     1.95691401     0.74694173
H     -1.96760775    -0.12099493     0.88012100
H     -1.62321206    -1.30660466    -0.41696542
H     -0.88168830    -1.67558791     2.45002223
H      1.91870998    -3.54264833     0.48412392
H      1.12436946    -2.47778898    -0.70358601
H      2.51257670    -1.62249546     1.89124466
H      2.65900469    -0.88342826     0.27782943
H      0.88833227     0.20436929     2.09366634
      20
Molecule      18601 -1916.22064544   OC1CC2CCCC12
O      0.50858490     0.86809655    -0.91065048
C      0.09079939    -0.20735446    -0.10271960
C      0.18521802    -0.07105319     1.44111876
C     -1.27459220    -0.60007883     1.57590595
C     -2.29476937     0.38891624     2.15527551
C     -2.48053262     1.43980026     1.04264620
C     -2.41212752     0.61987782    -0.26456504
C     -1.43318376    -0.53636405     0.01426882
H      0.12092038     1.67630273    -0.55935488
H      0.65079290    -1.07141666    -0.47094120
H      0.96745696    -0.65792347     1.92880034
H      0.29733644     0.97034041     1.76454412
H     -1.33924844    -1.59282182     2.02453158
H     -3.24590363    -0.12610684     2.33848147
H     -1.97246006     0.82512690     3.10689850
H     -3.41218331     2.00426888     1.14017986
H     -1.66678107     2.17596832     1.08138688
H     -3.40125100     0.20728958    -0.49082519
H     -2.11210514     1.21598088    -1.13254196
H     -1.72957393    -1.45138040    -0.50300966
      18
Molecule      18602 -1726.03570308   OC1CC2CCOC12
O     -0.36367552     1.43857906     0.41446285
C     -0.07149547     0.10182029     0.08367471
C      0.41997035    -0.83082006     1.23125162
C     -0.83004276    -1.73978141     1.03668695
C     -1.90577750    -1.65671297     2.12765777
C     -2.59642957    -0.31776058     1.81747688
O     -2.56298176    -0.19884545     0.39682239
C     -1.36361746    -0.76941525    -0.06812322
H      0.46948347     1.89199337     0.57877657
H      0.56633011     0.04107538    -0.81019891
H      1.38275500    -1.31769234     1.05694463
H      0.45326264    -0.32616620     2.20197874
H     -0.61140830    -2.76254490     0.72795144
H     -2.61811505    -2.48063325     2.01894845
H     -1.49245615    -1.69388994     3.13988588
H     -3.64367953    -0.28100513     2.12902291
H     -2.06269084     0.52351201     2.28003732
H     -1.54283566    -1.15315644    -1.07508094
      18
Molecule      18603 -1728.46667476   OC1CC2COCC12
O      0.32491411     1.18297260    -0.54441825
C      0.08813346    -0.12223454    -0.07513640
C      0.24261946    -0.34627143     1.45695008
C     -1.27777317    -0.63322196     1.58236536
C     -2.13026120     0.55497769     2.04918774
O     -2.23433879     1.42937271     0.92185789
C     -2.40683366     0.57223536    -0.21259787
C     -1.41761475    -0.56218828     0.02028499
H     -0.21973557     1.77703344    -0.00931505
H      0.70554398    -0.77782069    -0.69375859
H      0.87612783    -1.19834329     1.71634146
H      0.60653534     0.53193926     2.00031080
H     -1.55325175    -1.56369944     2.08054416
H     -3.13296916     0.21622985     2.35373386
H     -1.68965191     1.12542304     2.87167345
H     -3.44101520     0.19741767    -0.25823008
H     -2.19740290     1.16204762    -1.10758170
H     -1.67057289    -1.48248035    -0.50804504
      18
Molecule      18604 -1727.60196672   OC1CC2OCCC12
O      0.33542669     1.25176126    -0.53871956
C      0.06576771    -0.02849874    -0.01562450
C      0.06857635    -0.21501774     1.52850472
C     -1.34991401    -0.85458770     1.45406710
O     -2.39536585    -0.12075945     2.06668727
C     -2.72248497     0.96946838     1.21517219
C     -2.52331638     0.45906220    -0.22465203
C     -1.40066085    -0.57691464    -0.08138878
H     -0.10669837     1.90515163     0.01327704
H      0.76624313    -0.69751519    -0.52181015
H      0.86026366    -0.85285237     1.92833672
H      0.07685043     0.72740473     2.08592415
H     -1.42131280    -1.88629179     1.80219570
H     -3.74802009     1.27370267     1.44004299
H     -2.06878661     1.83512876     1.42071329
H     -3.43537322    -0.02712905    -0.58081214
H     -2.26878109     1.25900003    -0.92511990
H     -1.53507354    -1.43226475    -0.74493924
      16
Molecule      18605 -1542.35991644   OC1CC2OCOC12
O      0.25272990     1.26302505    -0.50643556
C      0.07556493    -0.03206120    -0.00146667
C      0.07814312    -0.21892332     1.55106846
C     -1.33368094    -0.87210581     1.47263788
O     -2.41379146    -0.14980634     2.03931081
C     -2.64904202     0.93202200     1.18080146
O     -2.34531630     0.49909878    -0.14524293
C     -1.39607949    -0.55601982    -0.04685949
H     -0.63665035     1.60887082    -0.66475110
H      0.77813678    -0.70696727    -0.50221512
H      0.86473067    -0.86473448     1.94693623
H      0.08977708     0.72711932     2.09721458
H     -1.41355380    -1.90865121     1.79890278
H     -3.70548106     1.20950697     1.23108872
H     -2.01473562     1.79542806     1.44192489
H     -1.65451304    -1.32691798    -0.77436845
      16
Molecule      18606 -1669.72614088   CC1C2C=CC(=O)C12
C     -0.10343611     1.56246114    -0.02115625
C      0.05590433     0.06075671     0.03764642
C      1.35156014    -0.70358790    -0.20906325
C      2.62569031     0.06162457    -0.07283377
C      2.82465597     0.50182800     1.17828578
C      1.70688477     0.05537023     2.05849177
O      1.59776419     0.23669372     3.24968267
C      0.73651191    -0.70040929     1.17054609
H      0.79564092     2.09111916     0.30098680
H     -0.33676101     1.88210298    -1.04254434
H     -0.92841526     1.88086130     0.62444703
H     -0.81554626    -0.47213963    -0.33838959
H      1.32087704    -1.57227171    -0.85699701
H      3.27401363     0.25944014    -0.91960338
H      3.63939656     1.11644587     1.53833006
H      0.22461914    -1.55403981     1.59675652
      15
Molecule      18607 -1550.60225332   CC1C2C=CC(=O)N12
C     -0.08611468     1.54508221     0.08359648
C      0.00045028     0.05049659    -0.09201395
C      0.70346878    -0.65945128    -1.22483936
C      1.70328698     0.04696871    -2.06231994
C      2.74153950     0.42901085    -1.30600253
C      2.46041026     0.08427823     0.11387446
O      3.07108674     0.40558798     1.10044937
N      1.24919650    -0.70900905     0.13565727
H      0.71105617     2.07739747    -0.43839682
H     -1.04839131     1.90385053    -0.29453412
H     -0.02459533     1.79949962     1.14660839
H     -0.86420490    -0.48456410     0.29861776
H      0.25762079    -1.57390271    -1.60899957
H      1.59078618     0.18718450    -3.13042162
H      3.61646089     0.98957640    -1.60598179
      15
Molecule      18608 -1535.80495253   CN1C2C=CC(=O)C12
C     -0.20324977     1.51561651    -0.08017188
N      0.04960899     0.08478331     0.02754964
C      1.37455074    -0.51538117    -0.17036791
C      2.58538343     0.36501216    -0.06876332
C      2.71800689     0.89492887     1.15520032
C      1.63057330     0.39222642     2.04547836
O      1.49022848     0.61268252     3.22481088
C      0.73825788    -0.49760194     1.18205901
H      0.62330551     2.16599937     0.23498635
H     -0.44542719     1.74306639    -1.12285867
H     -1.07880870     1.74994706     0.53181193
H      1.39705658    -1.39103792    -0.81186142
H      3.22910474     0.56655232    -0.91765512
H      3.46241008     1.60634480     1.48982375
H      0.25493331    -1.34745187     1.65366506
      14
Molecule      18609 -1481.98597541   OC1C2C=CC(=O)C12
O      0.12252439     1.37546786    -0.05836383
C     -0.02291087     0.00447730     0.01224225
C     -0.45458310    -0.76631521     1.25184635
C     -1.17612404     0.04608986     2.27055030
C     -2.33620842     0.54019883     1.80656642
C     -2.58023406     0.04944596     0.41711121
O     -3.56378146     0.23837404    -0.25993460
C     -1.35309203    -0.74392852     0.02224987
H     -0.51147425     1.79016366     0.54049019
H      0.75454580    -0.46597502    -0.58151733
H      0.11269225    -1.63789946     1.55750984
H     -0.75434536     0.24499197     3.24965315
H     -3.02638570     1.19388160     2.32381101
H     -1.47693118    -1.58423613    -0.64898004
      20
Molecule      18610 -1964.93859808   CC1C2C=CC(C)C12
C      0.26218723     1.81072623    -0.40885527
C      0.30618944     0.30575228    -0.25649896
C      1.56162518    -0.53703352    -0.43825356
C      2.86516568     0.15538274    -0.22067212
C      3.00863365     0.56228583     1.04270091
C      1.84485252     0.13792102     1.92229011
C      1.28258876     1.23727477     2.83771296
C      0.86167409    -0.47621263     0.91613376
H      1.19772498     2.28418341    -0.10488800
H      0.07924413     2.07917829    -1.45588343
H     -0.54795813     2.24488814     0.18738660
H     -0.57595756    -0.17794649    -0.67266301
H      1.51661375    -1.40695912    -1.08552001
H      3.58003937     0.32500600    -1.01863859
H      3.84599011     1.13333318     1.43056400
H      2.19313428    -0.67231573     2.58258983
H      0.93066328     2.10185787     2.27007205
H      0.44232618     0.85753003     3.42789367
H      2.04878219     1.58563941     3.53906413
H      0.26478566    -1.31363554     1.26090330
      18
Molecule      18611 -1778.33171472   CC1C2C=CC(O)C12
C     -0.08190679     1.58941317    -0.09881344
C      0.05732564     0.08740421     0.03763520
C      1.34154826    -0.69190680    -0.21169459
C      2.62198923     0.07258015    -0.09889626
C      2.82945366     0.51344463     1.14267022
C      1.72909122     0.07154665     2.09721206
O      1.19490469     1.11710438     2.90243012
C      0.73196605    -0.64837640     1.17876492
H      0.85072759     2.11623625     0.11997042
H     -0.36899813     1.85525674    -1.12225801
H     -0.86383079     1.97409565     0.56630677
H     -0.82447924    -0.44309837    -0.31595998
H      1.29980251    -1.57738299    -0.83667981
H      3.26663334     0.26101588    -0.95085739
H      3.65176032     1.13575443     1.47742788
H      2.12683110    -0.64091719     2.83139318
H      0.81863689     1.77638729     2.31116401
H      0.21076813    -1.50643524     1.58625889
      18
Molecule      18612 -1779.27925402   CC1C=CC2C(O)C12
C     -0.22292971     1.58882305     0.01663623
C      0.04042981     0.07303363    -0.01533210
C      0.91185726    -0.40527103    -1.16463018
C      1.88164483    -1.23357250    -0.76155072
C      1.91084774    -1.37926795     0.72305119
C      2.20434279    -0.08904855     1.46383845
O      2.83815790     1.00135722     0.86762529
C      0.76727245    -0.47660057     1.21921188
H      0.70784796     2.14569009     0.14353202
H     -0.71089937     1.92127658    -0.90596429
H     -0.88286095     1.84430189     0.85159470
H     -0.93576423    -0.42844215    -0.10054664
H      0.73021943    -0.10164985    -2.19051810
H      2.60031376    -1.72117022    -1.41130318
H      2.16656214    -2.33194497     1.17417253
H      2.55192218    -0.19954420     2.48640519
H      2.78314562     0.87742942    -0.08926868
H      0.17054240    -0.75759236     2.08014994
      17
Molecule      18613 -1646.70281846   CN1C2C=CC(O)C12
C     -0.21004337     1.50664466    -0.16200963
N      0.05126764     0.08733550     0.03338526
C      1.37171627    -0.52279399    -0.16213805
C      2.57247997     0.37156081    -0.10977753
C      2.69582447     0.94573602     1.08727734
C      1.63835865     0.45041268     2.06364740
O      0.87711438     1.48056470     2.68811293
C      0.73925443    -0.43985589     1.19813151
H      0.61316164     2.17592790     0.11280587
H     -0.45895328     1.66484639    -1.21680151
H     -1.07878404     1.77862233     0.44296792
H      1.38478664    -1.42475489    -0.76748505
H      3.20898760     0.55392056    -0.96851805
H      3.42968932     1.69633879     1.36430211
H      2.10688453    -0.18179112     2.83678141
H      1.47205125     1.99584720     3.24221348
H      0.25674628    -1.28514730     1.67978797
      16
Molecule      18614 -1594.04034129   OC1C2C=CC(O)C12
O     -0.06774437     1.45165941    -0.02009021
C     -0.07769142     0.04524129    -0.00262702
C     -0.43611981    -0.75326018     1.23596562
C     -1.13973050     0.02928020     2.30134683
C     -2.30538630     0.51476496     1.86744214
C     -2.61733795     0.08199227     0.43688093
O     -2.91969211     1.15914088    -0.43592741
C     -1.37228829    -0.72356406     0.03142597
H     -0.26170857     1.75539796     0.87655647
H      0.71686573    -0.35261659    -0.62603108
H      0.16430237    -1.61688685     1.49802609
H     -0.70694579     0.19921244     3.28141653
H     -2.97610954     1.16490042     2.41749338
H     -3.51007305    -0.55535097     0.42418961
H     -2.08357922     1.62365527    -0.58200219
H     -1.49192888    -1.57650651    -0.62533965
      18
Molecule      18615 -1784.21461599   CC1=CCC2C(O)C12
C      0.01699266     1.49304728     0.09809756
C      0.03018862    -0.00281894     0.03219992
C      0.09293269    -0.76989881    -1.06662043
C      0.04450612    -2.25014575    -0.75121591
C      0.03971199    -2.29844556     0.77782554
C      1.23593466    -1.71273345     1.47522651
O      2.44981963    -1.48315490     0.83195419
C      0.00735053    -0.84203683     1.26946881
H      0.87279920     1.87402927     0.66865120
H      0.03937516     1.94218786    -0.89836280
H     -0.88338079     1.85217321     0.61233784
H      0.17124355    -0.39102167    -2.08048324
H     -0.85063304    -2.72206828    -1.17583712
H      0.90675889    -2.78966721    -1.16690102
H     -0.52633953    -3.07567544     1.27847247
H      1.41750603    -2.04676088     2.49178524
H      2.26404282    -0.95460698     0.04410315
H     -0.56309925    -0.51341835     2.13263231
      20
Molecule      18616 -1970.72674543   CC1C2CC=C(C)C12
C     -0.09927128     1.55383597     0.04303793
C      0.06480423     0.05290418    -0.03232591
C      0.71821685    -0.67182066    -1.18484986
C      1.64821843     0.09914415    -2.12578766
C      2.77990032     0.54571330    -1.22593874
C      2.64701342     0.10091180     0.02963627
C      3.57730539     0.33423356     1.17897434
C      1.38275960    -0.68347145     0.18628000
H      0.80232689     2.08032733    -0.27889541
H     -0.92804340     1.88575293    -0.59290019
H     -0.32283660     1.87036264     1.06798916
H     -0.78706280    -0.48926409     0.37371316
H      0.22208601    -1.55610175    -1.56856391
H      2.00911498    -0.54403867    -2.93975061
H      1.14594411     0.94766583    -2.61112415
H      3.58727540     1.18151787    -1.57498544
H      4.45346559     0.91528743     0.87841556
H      3.07508481     0.86796405     1.99570390
H      3.92935541    -0.61593010     1.60102587
H      1.37985514    -1.55745100     0.83109188
      18
Molecule      18617 -1800.62775366   CC1C2CCC(=O)C12
C     -0.16569617     1.48803099     0.21095713
C      0.05906916     0.00398196     0.01127690
C      0.56280793    -0.64255472    -1.24054690
C      1.27414295     0.22639014    -2.28516298
C      2.50670662     0.84184524    -1.58626935
C      2.64709006     0.12386211    -0.23285204
O      3.62427267     0.16633888     0.47403481
C      1.42136563    -0.69531606     0.01797597
H      0.53083370     2.11091998    -0.35307736
H     -1.17803656     1.76019930    -0.10753084
H     -0.06713397     1.75600967     1.26793135
H     -0.68053919    -0.59763142     0.53542244
H      0.05910016    -1.53600409    -1.59308346
H      1.59109576    -0.40919683    -3.11701188
H      0.60690321     0.98575062    -2.70577673
H      3.43192600     0.69983226    -2.15108063
H      2.41975658     1.91941661    -1.41173429
H      1.53846003    -1.57503703     0.63896256
      17
Molecule      18618 -1680.41576468   CC1C2CCC(=O)N12
C     -0.16620225     1.49382822     0.10863865
C     -0.01377212     0.00500106    -0.08768046
C      0.74343155    -0.62334595    -1.20855073
C      1.68526294     0.20259097    -2.09661887
C      2.92041351     0.43614371    -1.20163167
C      2.42368038     0.16371009     0.22511905
O      2.90157373     0.57509783     1.24715659
N      1.27843198    -0.68508603     0.16223978
H      0.61373247     2.07360229    -0.39109189
H     -1.13460989     1.81946394    -0.28460989
H     -0.13056148     1.74353501     1.17356029
H     -0.85104090    -0.56917909     0.30605833
H      0.38092554    -1.56731744    -1.60679901
H      1.93151426    -0.35206936    -3.00384990
H      1.22880098     1.14529385    -2.41376026
H      3.71747482    -0.28083498    -1.42935693
H      3.35659310     1.43507752    -1.25994533
      17
Molecule      18619 -1694.40044071   CC1C2CNC(=O)C12
C     -0.08541930     1.56049265     0.03827051
C      0.05290670     0.05649783    -0.05628158
C      0.70374178    -0.67263181    -1.20011032
C      1.64413882     0.10868461    -2.11851207
N      2.68638461     0.57317258    -1.22004978
C      2.63696679     0.07289152     0.06047488
O      3.48262202     0.23168686     0.91395736
C      1.35039605    -0.70446717     0.17239340
H      0.78931311     2.08366930    -0.35409447
H     -0.96311042     1.90058541    -0.52257634
H     -0.21631541     1.86937995     1.08034102
H     -0.80516838    -0.47644229     0.34745648
H      0.21339551    -1.54355116    -1.61761351
H      2.04958042    -0.54707600    -2.90054057
H      1.13894451     0.94650300    -2.61714933
H      3.47507639     1.12349756    -1.51922048
H      1.35825676    -1.56931410     0.82272155
      16
Molecule      18620 -1570.92226495   CC1C2CNC(=O)N12
C     -0.05350339     1.54026340     0.04943422
C      0.00879068     0.03887138    -0.10480389
C      0.71450755    -0.66692536    -1.20628705
C      1.73683693     0.07471844    -2.06960112
N      2.74128787     0.42113102    -1.08568130
C      2.44103133     0.04374155     0.20185529
O      3.07270711     0.30486008     1.19326579
N      1.23895951    -0.75408390     0.17271524
H      0.79762177     2.05219388    -0.40422201
H     -0.96815041     1.91736840    -0.41971375
H     -0.08201997     1.81261250     1.10899067
H     -0.86904755    -0.46974113     0.28926740
H      0.29177409    -1.57932486    -1.61498458
H      2.13437736    -0.59056536    -2.84548483
H      1.31781128     0.95901340    -2.56918996
H      3.53350911     1.01448855    -1.26779724
      17
Molecule      18621 -1678.79867278   CC1C2COC(=N)C12
C     -0.06679192     1.54945881     0.09777584
C      0.06478696     0.04729251    -0.03252828
C      0.68387598    -0.65076950    -1.21103992
C      1.60639042     0.16437145    -2.09947903
O      2.63916570     0.69201403    -1.24779031
C      2.62615595     0.08041384    -0.01653727
N      3.54853315     0.18536604     0.84027171
C      1.37663785    -0.70808258     0.13651193
H      0.79422793     2.07982483    -0.31523251
H     -0.96362733     1.90315820    -0.42267491
H     -0.15798406     1.83557101     1.15038220
H     -0.77313037    -0.49928390     0.39338868
H      0.20059279    -1.51861171    -1.64327197
H      2.07035299    -0.46421031    -2.86870329
H      1.11705931     1.01146511    -2.59159633
H      4.31496046     0.74962934     0.46955056
H      1.41461266    -1.58678880     0.76523655
      16
Molecule      18622 -1553.29740649   CC1C2COC(=N)N12
C     -0.00549653     1.52870384     0.13656962
C      0.03905416     0.03421057    -0.07311340
C      0.68724784    -0.63244536    -1.23031665
C      1.67545797     0.15163375    -2.07620453
O      2.68802163     0.57309160    -1.15600167
C      2.46864750     0.02328728     0.08760962
N      3.21704513     0.18538647     1.08742727
N      1.28854499    -0.76646571     0.11036735
H      0.82128977     2.05226833    -0.34786472
H     -0.94426159     1.92566946    -0.26337438
H      0.03012056     1.76154325     1.20518688
H     -0.80913074    -0.49256654     0.35831989
H      0.25579785    -1.53126154    -1.65993739
H      2.12750168    -0.48518944    -2.84425379
H      1.25076212     1.03734596    -2.56058972
H      4.00995928     0.77606855     0.83783459
      16
Molecule      18623 -1628.22329211   CC1C2COC(=O)C12
C     -0.06822881     1.54765656     0.07931503
C      0.05168293     0.04397333    -0.04796359
C      0.68084051    -0.66160527    -1.21338368
C      1.62563103     0.14858185    -2.08715952
O      2.66166340     0.65028885    -1.22754688
C      2.61630361     0.06727140     0.01316572
O      3.49289098     0.21584536     0.81388984
C      1.35482387    -0.72581832     0.14021580
H      0.80297833     2.07194308    -0.32025467
H     -0.95360850     1.90668444    -0.45656202
H     -0.17522106     1.83584145     1.12974624
H     -0.79443639    -0.49487047     0.37148753
H      0.19515006    -1.52417481    -1.65313056
H      2.08901223    -0.47668942    -2.85806424
H      1.14878618     1.00549615    -2.57364041
H      1.38191809    -1.59764713     0.77955810
      15
Molecule      18624 -1504.25565896   CC1C2COC(=O)N12
C     -0.06036163     1.54329789     0.05310479
C     -0.00362245     0.04262750    -0.10561680
C      0.70601462    -0.65940650    -1.20309102
C      1.74571007     0.09105181    -2.02083462
O      2.71693486     0.52737033    -1.06502518
C      2.41617834     0.06096292     0.18845272
O      3.08403024     0.30798456     1.14331129
N      1.23820377    -0.74871185     0.16875638
H      0.79702142     2.05344243    -0.39159058
H     -0.96953922     1.92421579    -0.42322253
H     -0.09894877     1.81217911     1.11305768
H     -0.87217486    -0.47272993     0.29796549
H      0.29582174    -1.57269121    -1.62233292
H      2.23135972    -0.57168918    -2.74379789
H      1.35635618     0.96578982    -2.55172648
      17
Molecule      18625 -1671.85026043   CC1C2N1CCC2=O
C     -0.11627088     1.52246411     0.02763629
C      0.00930335     0.01830132    -0.07823891
C      0.67508494    -0.72601744    -1.19960582
N      1.22677578    -0.74897903     0.17392773
C      2.48846101     0.04549983     0.17051999
C      2.72061764     0.62477460    -1.23936532
C      1.59263416     0.04049593    -2.10419834
O      1.49960904     0.12571869    -3.30241731
H      0.69197535     2.07431395    -0.45387454
H     -1.05479479     1.84156328    -0.43635603
H     -0.15116232     1.82372672     1.08053448
H     -0.86323679    -0.49481271     0.32515461
H      0.22250722    -1.62789087    -1.60000508
H      2.43743542     0.81455896     0.94635369
H      3.29173170    -0.64209596     0.44656047
H      2.69851325     1.71796240    -1.29297633
H      3.67707401     0.31238383    -1.66770713
      16
Molecule      18626 -1607.37240747   CC1C2OCC(=O)C12
C     -0.13503882     1.50393487     0.01591590
C      0.01466282    -0.00015996     0.04484605
C      1.26437488    -0.71359513    -0.35106665
O      2.43262919     0.06737318    -0.48104813
C      2.90627357     0.46664798     0.79710196
C      1.90588865    -0.04262232     1.84378599
O      2.03116420     0.06883840     3.03674995
C      0.83735217    -0.77204096     1.09825292
H      0.82543326     2.01581400     0.10021253
H     -0.58436663     1.81452958    -0.93301905
H     -0.78299955     1.85355649     0.82546963
H     -0.89702885    -0.54085384    -0.19931451
H      1.25363789    -1.57127813    -1.01503649
H      3.89210372     0.02403783     0.99366957
H      3.00844407     1.55735577     0.85288608
H      0.38834597    -1.63127061     1.57963346
      17
Molecule      18627 -1669.60565906   CN1C2CCC(=O)C12
C     -0.09530427     1.45952862     0.03895350
N      0.04960318     0.01406014    -0.06990985
C      0.55470840    -0.65959930    -1.24020249
C      1.33819840     0.13498587    -2.28754457
C      2.55800237     0.73514209    -1.55425877
C      2.60132841     0.07722906    -0.16696632
O      3.53348657     0.11925491     0.59736855
C      1.32794320    -0.69267850     0.05409404
H      0.58924281     2.06512144    -0.56951291
H     -1.11791249     1.71733829    -0.25448045
H      0.03595377     1.74437343     1.08658378
H     -0.02680178    -1.51637616    -1.57197086
H      1.65962841    -0.54811163    -3.07911239
H      0.71230083     0.89694458    -2.76347358
H      3.50216258     0.52251982    -2.06313980
H      2.51118595     1.82357784    -1.43879293
H      1.35088811    -1.52237321     0.75425751
      16
Molecule      18628 -1563.02254824   CN1C2CNC(=O)C12
C     -0.18330427     1.51616816     0.08074497
N      0.04797793     0.08535973    -0.07174913
C      0.66489925    -0.48154628    -1.25147760
C      1.47586313     0.41967500    -2.18303481
N      2.52830398     0.93120215    -1.32393178
C      2.58561136     0.38495711    -0.06481469
O      3.44315622     0.59391114     0.76486463
C      1.37409790    -0.51624913     0.06958356
H      0.59620638     2.16619119    -0.33875063
H     -1.13650785     1.76067067    -0.39830061
H     -0.27455630     1.73730126     1.14773989
H      0.16968305    -1.34459060    -1.68576595
H      1.87910434    -0.16949976    -3.01674944
H      0.86890485     1.22939468    -2.60911015
H      3.21208789     1.60997593    -1.61923427
H      1.45692167    -1.37708812     0.72401271
      16
Molecule      18629 -1547.68998187   CN1C2COC(=N)C12
C     -0.12719102     1.49612741     0.20384123
N      0.09151904     0.06672276     0.00502866
C      0.51935267    -0.47821593    -1.26536106
C      1.17238876     0.45220163    -2.27140022
O      2.28588986     1.06384581    -1.59650041
C      2.55864843     0.41643609    -0.41579696
N      3.60042280     0.59121872     0.27560170
C      1.43604008    -0.50674056    -0.08108490
H      0.56065673     2.15721762    -0.33926501
H     -1.15158759     1.72923507    -0.10236824
H     -0.03682569     1.70984001     1.27226100
H     -0.01471941    -1.34933292    -1.63309020
H      1.53974930    -0.10948478    -3.13816482
H      0.51486100     1.25239384    -2.62671890
H      4.23200064     1.24794491    -0.18675008
H      1.64824934    -1.36911088     0.53928779
      15
Molecule      18630 -1496.17961209   CN1C2COC(=O)C12
C     -0.13652194     1.49971875     0.18136603
N      0.07214208     0.06664214    -0.00987681
C      0.51642219    -0.48580771    -1.26932326
C      1.19580313     0.43972987    -2.26451812
O      2.31185922     1.03143636    -1.57931010
C      2.55513034     0.40490649    -0.38488201
O      3.54025043     0.61890474     0.25825812
C      1.41161352    -0.52177057    -0.07144999
H      0.56527955     2.15348315    -0.35271440
H     -1.15364188     1.73912877    -0.14291624
H     -0.06262749     1.71551832     1.25051716
H     -0.01865751    -1.35348159    -1.64299202
H      1.56831630    -0.12026988    -3.12892319
H      0.55105259     1.24849874    -2.62255428
H      1.61075306    -1.38007300     0.55960536
      16
Molecule      18631 -1615.17674274   OC1C2CCC(=O)C12
O      0.03989264     1.37226957     0.05483623
C     -0.02177152    -0.01964011    -0.02788659
C     -1.34807294    -0.67878099     0.03782210
C     -2.58487395     0.19550174    -0.19790595
C     -2.37918480     0.88334318    -1.56143309
C     -1.28232481     0.08572503    -2.27683612
O     -1.06799814     0.09054527    -3.46448067
C     -0.54830437    -0.74386107    -1.26866047
H      0.79394102     1.67305297    -0.46397465
H      0.80208527    -0.53689163     0.46339820
H     -1.45494613    -1.55578937     0.66632913
H     -3.46795696    -0.45008739    -0.22702444
H     -2.73024041     0.91142252     0.61552119
H     -3.27818398     0.91395208    -2.18101266
H     -2.01912761     1.91002850    -1.44617338
H     -0.01658574    -1.61841159    -1.62248114
      15
Molecule      18632 -1506.72302619   OC1C2CNC(=O)C12
O      0.04757969     1.39511675     0.06763205
C     -0.04752500     0.01038897    -0.00795985
C     -1.34490727    -0.73463357     0.01151407
C     -2.58684237     0.08748248    -0.32530891
N     -2.25391510     0.69073694    -1.61375995
C     -1.21727209     0.04836647    -2.28168831
O     -0.97431089     0.15620074    -3.46074174
C     -0.47607465    -0.75432250    -1.25224003
H     -0.59807759     1.77941982    -0.53995426
H      0.77508319    -0.43998314     0.53738512
H     -1.46785203    -1.60673632     0.64221380
H     -3.47323667    -0.55563578    -0.39694911
H     -2.78358067     0.85606270     0.43181253
H     -2.95487552     1.15683953    -2.17029844
H      0.09354862    -1.60587265    -1.59905102
      15
Molecule      18633 -1490.48998374   OC1C2COC(=N)C12
O      0.11755462     1.37192695     0.02082491
C     -0.02459337    -0.01064097    -0.03551127
C     -1.34769009    -0.70607098     0.03740829
C     -2.54230749     0.16661211    -0.29730769
O     -2.25465790     0.76762567    -1.57824368
C     -1.26997137     0.05474875    -2.23823463
N     -1.04145537     0.13829679    -3.47555450
C     -0.52825135    -0.76893168    -1.25433026
H     -0.51411022     1.78054185    -0.58332324
H      0.80169943    -0.48415462     0.48325186
H     -1.49652318    -1.56923770     0.67486187
H     -3.46357236    -0.42078839    -0.37737927
H     -2.70058166     0.98029178     0.41731755
H     -1.72192792     0.75284160    -3.92551746
H     -0.00675482    -1.64546590    -1.61255733
      14
Molecule      18634 -1439.64791154   OC1C2COC(=O)C12
O      0.11179326     1.36696005     0.03221351
C     -0.03333745    -0.01370892    -0.01654639
C     -1.35027074    -0.71361244     0.04054350
C     -2.54487528     0.15396691    -0.31656933
O     -2.25651422     0.73441797    -1.60355087
C     -1.23942487     0.05221479    -2.24220363
O     -1.02012474     0.19762864    -3.40700590
C     -0.51982789    -0.78448266    -1.24029678
H     -0.54633171     1.78437386    -0.53696832
H      0.79167557    -0.48370860     0.50716277
H     -1.50392560    -1.57241405     0.68259610
H     -3.46578331    -0.43259914    -0.39530056
H     -2.70643643     0.97386891     0.39005110
H      0.01498866    -1.65395333    -1.59662366
      15
Molecule      18635 -1486.49714098   OC1C2NCC(=O)C12
O      0.09905113     1.30871582    -0.10832532
C     -0.02665103    -0.06975252    -0.04330215
C     -0.47396231    -0.68723498     1.23105759
N     -0.97726756     0.31907059     2.16853581
C     -2.28369640     0.80798911     1.68796629
C     -2.58220349     0.08616539     0.36222421
O     -3.61865036     0.17195024    -0.24639180
C     -1.40762237    -0.76433104     0.02655692
H      0.12935563     1.61026933     0.81386770
H      0.69408185    -0.60262525    -0.65730607
H      0.01755665    -1.54998486     1.66501044
H     -1.05359788    -0.07691826     3.09476123
H     -3.09237114     0.59568511     2.39496524
H     -2.27647886     1.88927035     1.50850958
H     -1.56503616    -1.64768505    -0.57839283
      14
Molecule      18636 -1419.91399376   OC1C2OCC(=O)C12
O      0.08764978     1.31278452    -0.19228173
C     -0.01851344    -0.06428558    -0.06568152
C     -0.44129267    -0.64320931     1.23743629
O     -0.92057100     0.33505753     2.14204207
C     -2.21179655     0.79249914     1.73925560
C     -2.56214301     0.09070697     0.42131959
O     -3.61577475     0.17776056    -0.15281142
C     -1.39187621    -0.76220781     0.06297872
H      0.16704594     1.66487125     0.70474830
H      0.69417219    -0.61461739    -0.67426342
H      0.05130850    -1.47769792     1.72366645
H     -2.95448863     0.53719663     2.50455325
H     -2.20936234     1.87978601     1.60310881
H     -1.56461976    -1.67015710    -0.49939936
      19
Molecule      18637 -1783.25327148   CC1C2C(O)CCN12
C      0.06091296     1.66321098     0.18180647
C      0.02523994     0.16602915    -0.03917165
C      0.52729999    -0.56051719    -1.23831150
C      1.45676012     0.13241871    -2.22158406
O      0.76319919     1.17686602    -2.89712045
C      2.66297008     0.61534477    -1.36865557
C      2.51472080    -0.09694394    -0.00281567
N      1.18597768    -0.73970184     0.07130622
H      0.75599772     2.19089799    -0.46877309
H     -0.93430357     2.07380026    -0.01678248
H      0.30632613     1.89207669     1.22557973
H     -0.84569243    -0.29032428     0.43105703
H     -0.03665040    -1.40899510    -1.61739126
H      1.79313061    -0.61513287    -2.95493947
H      1.33553828     1.50905011    -3.59586008
H      3.61688441     0.37324904    -1.84627260
H      2.61807802     1.70329833    -1.27487621
H      3.25800546    -0.89334992     0.10473400
H      2.65254799     0.58499653     0.84265731
      22
Molecule      18638 -2097.56084183   CC1C2CCC(C)C12
C     -0.15769327     1.69441642    -0.19149303
C      0.08848419     0.20288800    -0.07574362
C      1.38816204    -0.51052480    -0.37550434
C      2.70511316     0.25943990    -0.33031883
C      2.76838774     0.93322400     1.06347174
C      1.79236386     0.14591537     1.97712424
C      1.15614279     0.99086274     3.08557616
C      0.81376822    -0.54299793     1.02805676
H      0.70717087     2.30367153     0.07288707
H     -0.43165524     1.95111889    -1.22150129
H     -0.98837236     2.00398471     0.45292157
H     -0.77314506    -0.36274098    -0.42769173
H      1.34715147    -1.38235778    -1.02085243
H      3.52883735    -0.45426065    -0.44576655
H      2.80819194     0.98746935    -1.14328308
H      3.78446578     0.93479506     1.46979755
H      2.46655644     1.98303475     1.00572513
H      2.36057803    -0.66159310     2.46025601
H      0.56720999     1.81437456     2.66922386
H      0.48933376     0.38791430     3.71124430
H      1.92165711     1.42380501     3.73919802
H      0.32655424    -1.43688924     1.40676144
      20
Molecule      18639 -1910.81967144   CC1C2CCC(O)C12
C     -0.30166472     1.51170784    -0.02172960
C      0.01906190     0.03316373     0.06448138
C      1.32794530    -0.62156852    -0.31185779
C      2.60251783     0.21709582    -0.37846777
C      2.73678310     0.91181520     0.99815275
C      1.81777233     0.13620722     1.98243666
O      1.10490306     0.98098732     2.88255464
C      0.84914267    -0.65604856     1.12707786
H      0.56840336     2.15539683     0.10860821
H     -0.73575834     1.74378628    -1.00109502
H     -1.03037904     1.79329330     0.74472663
H     -0.83784378    -0.57668976    -0.21658099
H      1.28797762    -1.51034181    -0.93337923
H      3.45281972    -0.45087755    -0.55412219
H      2.59733792     0.93844578    -1.20363537
H      3.77513576     0.93071137     1.34374589
H      2.39856496     1.95035697     0.96294987
H      2.42144907    -0.58290292     2.55871379
H      1.74715851     1.40983159     3.45710719
H      0.44206835    -1.56099688     1.56514789
      20
Molecule      18640 -1912.70282736   CC1C2COC(C)C12
C     -0.19991238     1.53569649    -0.13840628
C      0.02226985     0.04152140    -0.00394183
C      1.35357148    -0.64181959    -0.21706139
C      2.60962159     0.19550483    -0.04055949
O      2.46112095     0.88765420     1.19659684
C      1.64393610     0.09916192     2.06858726
C      1.01717919     1.00859650     3.11628434
C      0.70332751    -0.66710775     1.14961671
H      0.65094261     2.11186106     0.22641453
H     -0.36696422     1.79940113    -1.18912314
H     -1.08879911     1.84919566     0.42058144
H     -0.80904405    -0.54042808    -0.39775124
H      1.41540833    -1.52396043    -0.84459358
H      3.49452811    -0.46127834    -0.02179143
H      2.76541045     0.95217606    -0.81772812
H      2.27647194    -0.64519930     2.58577425
H      0.34583473     1.73954148     2.66011293
H      0.44469290     0.41333580     3.83466618
H      1.79627741     1.54696210     3.66375343
H      0.25255151    -1.57116374     1.54460069
      20
Molecule      18641 -1906.00918385   CC1C2OCC(C)C12
C     -0.03847431     1.79567248    -0.22123381
C      0.12881660     0.29384367    -0.13073758
C      1.43037520    -0.42142458    -0.39472278
O      2.62320334     0.32170309    -0.35307391
C      2.84371571     0.82495487     0.96586823
C      1.83591809     0.13986952     1.92417915
C      1.27436028     1.07821582     2.99678003
C      0.82513871    -0.49768534     0.97691860
H      0.88544048     2.33616923    -0.01164212
H     -0.34698207     2.07405482    -1.23500895
H     -0.80924930     2.15690475     0.46824377
H     -0.73428053    -0.24852426    -0.51383127
H      1.49354087    -1.25199897    -1.08991494
H      3.88602594     0.62261594     1.23878311
H      2.70817162     1.91488808     0.97636574
H      2.34634819    -0.68850773     2.43174170
H      0.74666851     1.92554189     2.54938559
H      0.57107346     0.55130163     3.64933075
H      2.07572076     1.47689872     3.62892908
H      0.33003255    -1.39823319     1.32409503
      18
Molecule      18642 -1719.15819930   CC1C2OCC(O)C12
C     -0.01708923     1.59021354    -0.20443652
C      0.05709454     0.09478666     0.00713105
C      1.32662875    -0.68860613    -0.18044499
O      2.51471378     0.06672757    -0.18848914
C      2.95691359     0.22939690     1.15722489
C      1.71413299     0.11863523     2.07557468
O      1.19263637     1.37057804     2.50565855
C      0.71193833    -0.61201472     1.19350935
H      0.94647376     2.06765813    -0.02905015
H     -0.31959205     1.80049848    -1.23648035
H     -0.74719235     2.04942895     0.46731821
H     -0.83251664    -0.43769447    -0.32466865
H      1.36998636    -1.59543560    -0.77709583
H      3.68565009    -0.55693838     1.40934090
H      3.44849694     1.20436466     1.24455559
H      1.95362575    -0.50157211     2.95159014
H      1.83628619     1.77381957     3.09681993
H      0.18447355    -1.45359306     1.62560066
      20
Molecule      18643 -1912.83272182   CC1CCC2C(O)C12
C     -0.08177551     1.57112321    -0.03851911
C      0.00326067     0.04225930     0.00196802
C      0.68272652    -0.58234448    -1.24286620
C      1.31817119    -1.90787912    -0.76222543
C      1.56344259    -1.73637982     0.73334833
C      2.26853694    -0.48932960     1.21185547
O      2.95661092     0.37223943     0.34455404
C      0.76790893    -0.52228887     1.19863864
H      0.91924179     2.00833004    -0.08923007
H     -0.65078650     1.90996329    -0.91146871
H     -0.58032950     1.96531046     0.85377314
H     -1.01789194    -0.35807506     0.07527445
H     -0.02917576    -0.73832907    -2.05907932
H      1.45962857     0.09289219    -1.60566916
H      0.62631349    -2.74596897    -0.90595636
H      2.22848844    -2.15437884    -1.32148837
H      1.65099351    -2.63049401     1.34270607
H      2.72152794    -0.56250011     2.20159474
H      3.76300912    -0.07303031     0.06367438
H      0.26614838    -0.50793951     2.16126926
      18
Molecule      18644 -1720.61778633   CC1COC2C(O)C12
C     -0.01044450     1.57147497    -0.03366856
C      0.01526215     0.04039046     0.02260887
C      0.73265693    -0.60476438    -1.18943969
O      1.51540449    -1.71348718    -0.71524630
C      1.57081602    -1.69391288     0.68984177
C      2.26569911    -0.49594642     1.28042900
O      2.99501636     0.34672761     0.43665327
C      0.74509707    -0.55480868     1.22100334
H      1.00792818     1.96732004    -0.03811447
H     -0.52756954     1.92416649    -0.93302312
H     -0.53697971     1.98495480     0.83226594
H     -1.01648107    -0.33009737     0.06156877
H      0.03421933    -0.98592376    -1.94214747
H      1.39320500     0.12493953    -1.67150013
H      1.63439714    -2.68701395     1.12065802
H      2.70225962    -0.60250278     2.27221554
H      3.32265013    -0.20217125    -0.28637419
H      0.20870253    -0.63240828     2.16027062
      18
Molecule      18645 -1727.40241870   CC1OCC2C(O)C12
C      0.03833922     1.55354241    -0.04783055
C      0.07041010     0.03443526     0.03776232
O      0.81154549    -0.48022887    -1.08576604
C      1.24288002    -1.80555178    -0.75713744
C      1.52163091    -1.78207721     0.73518651
C      2.27756122    -0.57340684     1.22481385
O      3.05320896     0.23492955     0.39071656
C      0.76790438    -0.55895753     1.25315636
H      1.04275083     1.97038559     0.05859006
H     -0.38292216     1.87382488    -1.00501536
H     -0.58740696     1.95757663     0.75379877
H     -0.95981493    -0.35676419    -0.00663417
H      0.46070391    -2.54250120    -0.99435750
H      2.12031785    -2.01938160    -1.37618567
H      1.56001640    -2.72244217     1.27338284
H      2.76606190    -0.67421687     2.18865363
H      2.59028428     0.29241539    -0.45694734
H      0.23767956    -0.56166337     2.19911793
      19
Molecule      18646 -1783.42144402   CC1OCC2C1N2C
C     -0.19849554     1.82222814     0.73249584
C     -0.52112513     0.32828818     0.70207480
O     -0.32267482    -0.22877120    -0.60597581
C      0.93587002    -0.89548171    -0.67062410
C      1.31158030    -1.24712040     0.75544062
C      0.38072409    -0.47158520     1.63041351
N      0.33961061    -1.92515288     1.59861019
C     -0.79262851    -2.66349168     1.04787247
H      0.86384599     1.99965239     0.53561875
H     -0.78209587     2.34560746    -0.02933139
H     -0.44143681     2.25229858     1.70998693
H     -1.58490489     0.18168169     0.93151347
H      0.81216561    -1.76530176    -1.32698953
H      1.71483589    -0.25124938    -1.10824839
H      2.35972857    -1.41548265     0.98905336
H      0.67919089    -0.01689888     2.57177087
H     -1.24847682    -2.21943134     0.15451389
H     -0.45603722    -3.67617626     0.80403806
H     -1.55754653    -2.74960742     1.82621996
      19
Molecule      18647 -1781.55209331   CN1C2CCC(O)C12
C      0.20748367     1.63599073    -0.03228082
N      0.12800425     0.18485162     0.02373996
C      1.18653246    -0.71554195    -0.39273857
C      2.62521274    -0.21471376    -0.49114136
C      2.96935900     0.38242168     0.89507513
C      1.89534066    -0.14123575     1.88772189
O      1.42231773     0.84287074     2.80184658
C      0.74328427    -0.65039990     1.03872759
H      1.21921889     2.06108224    -0.03813594
H     -0.29888744     1.97054678    -0.94437776
H     -0.32294761     2.05045691     0.82825396
H      0.88169215    -1.51599655    -1.06391295
H      3.27286115    -1.06694593    -0.72371455
H      2.76202515     0.51069718    -1.30131324
H      3.97933109     0.10724811     1.21363854
H      2.92589179     1.47476639     0.88737082
H      2.29370331    -1.00322080     2.44728422
H      2.15904330     1.10849293     3.36118590
H      0.08278350    -1.38563880     1.49295742
      18
Molecule      18648 -1728.05000848   OC1C2CCC(O)C12
O     -0.19780565     1.43698239    -0.21126350
C     -0.10266828     0.04521886    -0.02707522
C     -0.45923569    -0.63428649     1.27290375
C     -1.17882966     0.16068697     2.35862126
C     -2.37282174     0.84936591     1.66387924
C     -2.65042121     0.05810990     0.35379563
O     -3.07511433     0.87451794    -0.72306534
C     -1.37647079    -0.73753311     0.06353456
H      0.50855997     1.86341775     0.28465486
H      0.70388027    -0.41396043    -0.59803070
H      0.16636080    -1.46620970     1.58073293
H     -1.52516853    -0.54020589     3.12609561
H     -0.52337183     0.87814617     2.86644488
H     -3.25782485     0.88912610     2.30425120
H     -2.12280199     1.87609141     1.39074890
H     -3.47117697    -0.65054035     0.50988325
H     -2.33618189     1.46518410    -0.91518745
H     -1.46867525    -1.64226270    -0.52667616
      16
Molecule      18649 -1537.00977071   OC1C2OCC(O)C12
O     -0.04420975     1.46150260     0.15088805
C     -0.07344533     0.07082545    -0.03251055
C     -0.44947733    -0.77611290     1.14947021
O     -0.95548969     0.00377443     2.21047652
C     -2.36607735     0.19964976     1.99308524
C     -2.62604806     0.09672488     0.46796618
O     -2.83209062     1.33448506    -0.17858990
C     -1.39685637    -0.68103660    -0.02035089
H     -0.06749992     1.59383637     1.11173437
H      0.69130965    -0.27879563    -0.71943052
H      0.09289454    -1.66558963     1.45278221
H     -2.92034973    -0.57721180     2.53699597
H     -2.64392719     1.18168569     2.38321315
H     -3.53684120    -0.48346749     0.29150103
H     -1.96375100     1.75838575    -0.24336809
H     -1.52784103    -1.49674331    -0.72064941
      16
Molecule      18650 -1674.12560977   O=C1C=CCC2CC12
O      0.02554445     0.04988780     0.47705177
C     -0.02106930     1.20788917     0.10420920
C     -1.31117068     1.87879592    -0.17815745
C     -1.39926021     3.01348077    -0.88219362
C     -0.22009876     3.74753476    -1.45462935
C      1.11570746     3.33206165    -0.86701917
C      1.32713088     3.35648051     0.61330738
C      1.21371487     2.01713604    -0.10602438
H     -2.19570340     1.35407171     0.16877828
H     -2.37881779     3.43377557    -1.10132667
H     -0.21632290     3.58849262    -2.54319699
H     -0.36635116     4.82888199    -1.32474586
H      1.97681488     3.58405149    -1.47795089
H      2.30657152     3.62439519     0.99208959
H      0.49867132     3.65104021     1.24846286
H      2.11634402     1.42299031    -0.18859156
      15
Molecule      18651 -1548.86091454   O=C1C=CCC2CN12
O     -0.04232904     0.05112319     0.48943549
C     -0.05238522     1.18183980     0.05531783
C     -1.30183250     1.88410601    -0.33020080
C     -1.39876448     3.21230676    -0.22957135
C     -0.23407032     4.08449687     0.17176251
C      1.10213147     3.38283635    -0.05223482
C      1.79563355     2.57294624     1.00215554
N      1.12638146     1.92680598    -0.11765787
H     -2.15411705     1.25367829    -0.55678876
H     -2.35306242     3.70718845    -0.39449451
H     -0.25528056     5.01290099    -0.40875380
H     -0.36066897     4.39302722     1.21851869
H      1.73613279     3.84646204    -0.80529212
H      2.87979152     2.50442838     1.01423329
H      1.32050175     2.49277423     1.97739402
      15
Molecule      18652 -1548.60614570   O=C1C=CCC2NC12
O      0.04427639     0.03505635     0.44866242
C     -0.02001344     1.19347258     0.08358397
C     -1.30313402     1.87140910    -0.18634013
C     -1.38553762     3.02288063    -0.86335505
C     -0.21058709     3.77370443    -1.42151787
C      1.12733463     3.29808904    -0.89549853
N      1.27136537     3.30790406     0.55928863
C      1.22022923     2.00411267    -0.15293234
H     -2.19067207     1.34701375     0.15273799
H     -2.36391656     3.45401969    -1.06480028
H     -0.22844377     3.69033026    -2.51791464
H     -0.32641203     4.84464717    -1.20615923
H      1.99132115     3.58196777    -1.49214889
H      2.23586236     3.50069536     0.81696941
H      2.12957646     1.41397089    -0.21296953
      14
Molecule      18653 -1485.41154960   O=C1C=CCC2OC12
O      0.04380856     0.05690684     0.50489035
C     -0.01980588     1.20678356     0.11680372
C     -1.29852132     1.89803535    -0.13756251
C     -1.37797024     3.03370817    -0.84110263
C     -0.19919701     3.74696748    -1.43746050
C      1.13586754     3.26022418    -0.92189672
O      1.30431584     3.28123370     0.48714958
C      1.23137908     1.99811697    -0.15712396
H     -2.18557697     1.39632414     0.23515038
H     -2.35190671     3.47956110    -1.02954730
H     -0.22625831     3.64044177    -2.53159148
H     -0.28584173     4.82584236    -1.24874007
H      2.01201751     3.58272105    -1.48450008
H      2.15130424     1.41778040    -0.14479329
      15
Molecule      18654 -1543.55343945   O=C1C=CCN2CC12
O      0.02584868     0.07096074     0.53945859
C     -0.02773672     1.20901272     0.11353474
C     -1.30345204     1.87378474    -0.22072018
C     -1.33389004     2.99368400    -0.95157475
C     -0.09816801     3.66344768    -1.48452455
N      1.17797751     3.26524837    -0.88867920
C      1.30438524     3.35417263     0.55156717
C      1.21555199     2.01135195    -0.11392811
H     -2.20673808     1.37480429     0.11474873
H     -2.28504193     3.44918443    -1.22131252
H     -0.03796041     3.47705663    -2.56672572
H     -0.18875259     4.75216362    -1.37825656
H      2.26879512     3.69670228     0.91559635
H      0.44581112     3.67353811     1.13870872
H      2.11668281     1.41493712    -0.22273185
      15
Molecule      18655 -1557.38688570   O=C1C=CNC2CC12
O      0.06501154    -0.03658815    -0.15146948
C     -0.00723907     1.17323466    -0.00366188
C     -1.25662788     1.90823936     0.11104160
C     -1.29006156     3.26438730     0.06432699
N     -0.19634209     4.05726435    -0.09806023
C      1.12768413     3.52045485     0.01324841
C      1.56334056     2.82911492     1.27681091
C      1.24880481     2.00818821     0.03737995
H     -2.17748629     1.34301841     0.16698555
H     -2.23079066     3.80445509     0.12000296
H     -0.30432080     5.04576923     0.05926843
H      1.86496770     4.08730120    -0.54540881
H      2.60342542     2.91451691     1.56878253
H      0.85622260     2.78423293     2.09768878
H      2.08590326     1.55056557    -0.47705335
      16
Molecule      18656 -1671.32691753   O=C1CC=CC2CC12
O      0.06741585    -0.01051113     0.24329603
C     -0.00848008     1.18089250     0.03273690
C     -1.36214851     1.85608671    -0.19232261
C     -1.32372887     3.04505702    -1.11820399
C     -0.19983208     3.69042071    -1.42849147
C      1.12124943     3.33348521    -0.85478353
C      1.28946033     3.38081687     0.64001035
C      1.20847793     2.03281169    -0.05704837
H     -2.05026824     1.08378086    -0.54933363
H     -1.75157314     2.15790786     0.79314496
H     -2.27359956     3.37559010    -1.52890627
H     -0.22800360     4.54231836    -2.10194553
H      1.99133808     3.58587906    -1.45175518
H      2.25700175     3.64903374     1.04896424
H      0.44052364     3.71199301     1.22759428
H      2.12664302     1.45972204    -0.11047632
      15
Molecule      18657 -1550.58970313   O=C1CC=CC2CN12
O     -0.13736595     0.23496564     0.80451302
C     -0.11500853     1.25584460     0.16167618
C     -1.35200850     1.93112790    -0.42137709
C     -1.37188431     3.37576457     0.04147764
C     -0.24143852     4.05950730     0.22609920
C      1.06454003     3.41438711    -0.05494096
C      1.80503558     2.59888683     0.97520375
N      1.06943710     1.96037898    -0.10422833
H     -1.33364405     1.87806165    -1.51823489
H     -2.23021623     1.38018622    -0.08034091
H     -2.33805436     3.83246451     0.23485205
H     -0.24758952     5.09851027     0.54132099
H      1.67539230     3.89324632    -0.82148070
H      2.88791859     2.52546461     0.92493053
H      1.37769962     2.52537045     1.97140027
      15
Molecule      18658 -1544.99231867   O=C1CC=CC2NC12
O      0.06668513    -0.01691523     0.14320903
C     -0.00418218     1.18611690     0.02690986
C     -1.33536320     1.91961163    -0.09930557
C     -1.30649163     3.03687703    -1.11531029
C     -0.18291720     3.65831711    -1.47022290
C      1.12381173     3.31013173    -0.85382150
N      1.16855420     3.35026007     0.61896987
C      1.22216472     2.03615016    -0.06147316
H     -2.10583752     1.17793788    -0.32477839
H     -1.57457866     2.33757958     0.89010917
H     -2.25819605     3.33404323    -1.54604456
H     -0.19551812     4.45876480    -2.20335849
H      2.01815301     3.61523554    -1.39016121
H      2.10622201     3.58833800     0.93411582
H      2.15468800     1.48045093    -0.06760586
      14
Molecule      18659 -1481.50028308   O=C1CC=CC2OC12
O      0.06835456    -0.01426898     0.14169779
C     -0.00374587     1.18756550     0.02948433
C     -1.33093538     1.93143922    -0.08103053
C     -1.30699393     3.03994198    -1.10517344
C     -0.18012434     3.64583665    -1.47909960
C      1.12217169     3.28873777    -0.86101465
O      1.17132907     3.31842631     0.57199043
C      1.22803084     2.03860702    -0.06127382
H     -2.11190896     1.19611318    -0.29007275
H     -1.55334685     2.35861632     0.90860926
H     -2.26072420     3.34187018    -1.52774428
H     -0.18484941     4.43620009    -2.22238656
H      2.02816688     3.65503405    -1.33927960
H      2.17301345     1.50511794     0.01298057
      14
Molecule      18660 -1424.30718755   O=C1CN=CN2CC12
O      0.04746190     0.02920067     0.38718465
C     -0.01334931     1.18431903     0.03479648
C     -1.33476063     1.84204526    -0.34792411
N     -1.29457901     3.14203311    -1.00216558
C     -0.19242881     3.74873922    -1.13616653
N      1.12199527     3.32344239    -0.79400638
C      1.39754091     3.28970191     0.64781675
C      1.21729793     2.01724458    -0.11973571
H     -1.87798380     1.13344369    -0.98469341
H     -1.94992282     1.93451640     0.55774174
H     -0.19303494     4.73882998    -1.59264649
H      2.40122211     3.57733320     0.94429685
H      0.60211190     3.60357336     1.31865996
H      2.10920273     1.44516948    -0.35925168
      15
Molecule      18661 -1568.56282934   O=C1NC=CC2CC12
O      0.00980766    -0.02230532    -0.17739044
C      0.00809073     1.18155237    -0.00682493
N     -1.17641151     1.88417175     0.14092574
C     -1.29620950     3.27395063     0.06676313
C     -0.23589304     4.08194394    -0.02549236
C      1.13672285     3.53415916     0.02133460
C      1.59231671     2.81933184     1.26983110
C      1.25091812     2.00546420     0.04012048
H     -2.00516647     1.31193710     0.08187919
H     -2.31575400     3.63938039     0.08376982
H     -0.38023316     5.15186765    -0.10676330
H      1.89748813     4.07317493    -0.53421916
H      2.64204604     2.86876285     1.53486235
H      0.90850337     2.79235362     2.11056418
H      2.07579808     1.53100424    -0.47713350
      14
Molecule      18662 -1441.46015888   O=C1NC=CC2CN12
O     -0.01997084    -0.01786763     0.27473227
C     -0.03733595     1.17050115     0.06405042
N     -1.22079416     1.86292006    -0.14423858
C     -1.32898312     3.25272181    -0.06762906
C     -0.25234550     4.03651283     0.01738172
C      1.08865707     3.41094467    -0.01872898
C      1.64877351     2.64073129     1.14019982
N      1.14532015     1.93994169    -0.04533299
H     -2.04929986     1.29016510    -0.12322802
H     -2.34374971     3.63192087    -0.07567144
H     -0.34836484     5.11310776     0.06400452
H      1.81324103     3.87310531    -0.68836146
H      2.72239545     2.57475268     1.29053807
H      1.04874415     2.59591963     2.04496493
      14
Molecule      18663 -1441.74881324   O=C1NC=CC2NC12
O      0.02091346    -0.02031701    -0.15530819
C      0.00933016     1.18421676     0.00081482
N     -1.17014544     1.89077812     0.14535725
C     -1.28829027     3.27792099     0.08001861
C     -0.23248708     4.09029154    -0.03249872
C      1.13093147     3.52217194    -0.00126948
N      1.50297090     2.80589197     1.24068245
C      1.25081615     2.02422810     0.01183929
H     -2.00261769     1.32103969     0.12726170
H     -2.30806410     3.64190393     0.11311401
H     -0.37335907     5.16043985    -0.10795736
H      1.91533763     4.07780197    -0.50800918
H      2.50971010     2.86245163     1.37694596
H      2.08926699     1.53886646    -0.47670901
      13
Molecule      18664 -1378.97527600   O=C1NC=CC2OC12
O      0.02375461    -0.01861609    -0.15149377
C      0.01052200     1.18526883     0.00023055
N     -1.16958210     1.89359705     0.15320923
C     -1.28868358     3.27578237     0.07897752
C     -0.23076169     4.08690639    -0.05042130
C      1.12463059     3.51083696    -0.01076973
O      1.47831837     2.79974589     1.19225096
C      1.25436241     2.02810933     0.01385491
H     -2.00247579     1.32338218     0.14819880
H     -2.30769339     3.64171309     0.11492499
H     -0.36566928     5.15653983    -0.13590205
H      1.94516785     4.08794215    -0.43115287
H      2.12757961     1.52401052    -0.39348918
      14
Molecule      18665 -1455.10535229   O=C1NC=NC2CC12
O     -0.00692430    -0.02983153    -0.20847874
C      0.02816264     1.16513412    -0.00739379
N     -1.14596626     1.89948070     0.17668552
C     -1.21778689     3.28336212     0.06383492
N     -0.23190064     4.07677373    -0.05278231
C      1.07728032     3.51810864    -0.00008758
C      1.54270541     2.84842583     1.25622003
C      1.26003891     1.98582905     0.03994356
H     -1.99651214     1.35721398     0.11901817
H     -2.23270982     3.67691746     0.06788528
H      1.81311173     4.08729994    -0.55754120
H      2.58393419     2.95841899     1.53510084
H      0.84905844     2.80172967     2.08839520
H      2.10375721     1.52720663    -0.46079978
      13
Molecule      18666 -1384.20054735   O=C1OC=NC2CC12
O      0.06072599    -0.01947375     0.25162822
C      0.04068665     1.14865692    -0.00227572
O     -1.18690591     1.73859619    -0.29205049
C     -1.24474749     2.95476847    -0.92905213
N     -0.29869082     3.74380062    -1.19469551
C      1.00470133     3.40928426    -0.73068084
C      1.23036225     3.33143122     0.74648239
C      1.21192312     2.04390060    -0.06157988
H     -2.27065643     3.17137408    -1.21159494
H      1.80593841     3.79644385    -1.34948052
H      2.19691722     3.63058081     1.13383044
H      0.38854144     3.54710623     1.39447137
H      2.14865334     1.51427393    -0.18138484
      17
Molecule      18667 -1675.20806360   N=C1OCCC2CC12
N     -0.10503936     1.27984857     0.09307797
C     -0.03638604     0.02084822    -0.02529387
O      1.16803813    -0.63697393    -0.06298624
C      1.22885274    -1.79585800    -0.90948733
C      0.27159801    -2.88882527    -0.44982170
C     -1.13371871    -2.32345211    -0.25724718
C     -1.52323476    -1.78058066     1.08526291
C     -1.25900484    -0.82197288    -0.06371868
H      0.83792616     1.67515068     0.10079264
H      1.00296969    -1.49537520    -1.94168473
H      2.26995671    -2.12523068    -0.87133714
H      0.26311818    -3.68760509    -1.19859954
H      0.64098143    -3.33022604     0.48222087
H     -1.91973976    -2.79090638    -0.84053487
H     -2.55035895    -1.87785737     1.41726741
H     -0.78447713    -1.82615018     1.87878763
H     -2.11990579    -0.30932839    -0.47292122
      16
Molecule      18668 -1550.13350375   N=C1OCCC2NC12
N     -0.11955812     1.27630770     0.11365118
C     -0.02844606     0.02230734    -0.03170854
O      1.17369579    -0.62367237    -0.09021819
C      1.23734989    -1.80503705    -0.90529691
C      0.25951680    -2.88607330    -0.45409444
C     -1.13598349    -2.29951992    -0.28782453
N     -1.42083871    -1.76508319     1.04678645
C     -1.25327341    -0.82590822    -0.08904363
H      0.81501983     1.69108953     0.13669921
H      1.04144343    -1.52442420    -1.94948052
H      2.27322541    -2.14388782    -0.83467889
H      0.25716846    -3.69004655    -1.19769386
H      0.58347974    -3.31117110     0.50023535
H     -1.94479472    -2.79040316    -0.82275399
H     -2.41136073    -1.84394219     1.26259449
H     -2.12971024    -0.29910933    -0.44888554
      15
Molecule      18669 -1487.15226087   N=C1OCCC2OC12
N     -0.12236050     1.27705078     0.08520312
C     -0.02280486     0.02210623    -0.04040280
O      1.17801047    -0.62567743    -0.07577917
C      1.25140689    -1.80536997    -0.89262937
C      0.25308649    -2.88145812    -0.47340674
C     -1.13029151    -2.28367692    -0.28159784
O     -1.38052199    -1.74834878     1.01390473
C     -1.25137418    -0.82627557    -0.07960130
H      0.80831823     1.70086648     0.10615199
H      1.08339913    -1.51897535    -1.93978454
H      2.28192242    -2.15376333    -0.79836901
H      0.23198291    -3.66277077    -1.24034131
H      0.56221263    -3.34749565     0.46750742
H     -1.97523737    -2.81594992    -0.71653525
H     -2.15763298    -0.28888153    -0.34237542
      16
Molecule      18670 -1545.24018491   N=C1OCCN2CC12
N     -0.06746865     1.25559915     0.25389633
C     -0.00709019     0.01668849     0.00787634
O      1.17953925    -0.63113934    -0.19261325
C      1.11810191    -1.86837528    -0.91809266
C      0.16590293    -2.83927306    -0.24752078
N     -1.19168074    -2.27246933    -0.19826444
C     -1.61226651    -1.70911565     1.07776855
C     -1.25362283    -0.80776197    -0.05625106
H      0.87092189     1.66115285     0.24368932
H      0.80598682    -1.67114914    -1.95201513
H      2.13982841    -2.25395054    -0.93217251
H      0.13226394    -3.77672804    -0.81403342
H      0.54118465    -3.07223277     0.75756135
H     -2.65725020    -1.84838097     1.33964783
H     -0.91800545    -1.76120453     1.91462935
H     -2.05698755    -0.32690927    -0.60492469
      15
Molecule      18671 -1487.41267730   N=C1OCOC2CC12
N     -0.07026563     1.26640016     0.18768908
C     -0.00294654     0.01934534    -0.00919381
O      1.19543793    -0.63492891    -0.16538317
C      1.13364783    -1.84764118    -0.91305297
O      0.28647845    -2.78520053    -0.32714590
C     -1.03951384    -2.32227115    -0.26391916
C     -1.49523600    -1.83209369     1.07035520
C     -1.21894719    -0.83674840    -0.05446564
H      0.86740947     1.67323597     0.17127429
H      0.82102100    -1.61552927    -1.94251422
H      2.14204680    -2.26243178    -0.90169636
H     -1.72207855    -2.86073865    -0.91585589
H     -2.53089148    -1.96959582     1.35780450
H     -0.77340012    -1.89389564     1.87602274
H     -2.08169438    -0.34739026    -0.48743579
      18
Molecule      18672 -1801.76291829   O=C1CCCC2CC12
O      0.02875912    -0.01983083    -0.28143525
C      0.00966901     1.17550992    -0.07887936
C     -1.29138893     1.95110898     0.08879761
C     -1.28433241     3.18723657    -0.82984372
C     -0.16820362     4.17142013    -0.44693314
C      1.18886256     3.49930430    -0.21912144
C      1.52527324     2.92531569     1.11950420
C      1.26216932     1.98219504    -0.04952124
H     -2.11458911     1.27036860    -0.13936839
H     -1.40373079     2.26824692     1.13460225
H     -1.14079341     2.85401557    -1.86530038
H     -2.25663376     3.69005594    -0.79519426
H     -0.06688270     4.92559427    -1.23381243
H     -0.46138850     4.71543091     0.45973430
H      2.01868142     3.92961525    -0.77045052
H      2.54696639     2.97656331     1.47818442
H      0.77559946     2.98370933     1.90207396
H      2.12170313     1.45523977    -0.44794363
      17
Molecule      18673 -1682.07615474   O=C1CCCC2CN12
O     -0.18739879     0.32133964     0.99829442
C     -0.12028176     1.26126983     0.24064679
C     -1.33683205     1.84280816    -0.48284570
C     -1.23917995     3.36643553    -0.75313283
C     -0.19877655     4.01504749     0.18073487
C      1.13252199     3.34921240    -0.09805102
C      1.88709055     2.56112653     0.93023279
N      1.08735372     1.89017593    -0.08222930
H     -1.47210970     1.28944114    -1.41906181
H     -2.19677803     1.59895264     0.14576905
H     -0.93885748     3.54879579    -1.79108783
H     -2.22062207     3.83316148    -0.62659907
H     -0.13722824     5.09488637     0.01765740
H     -0.49016255     3.85861991     1.22694695
H      1.69846963     3.76365721    -0.93162983
H      2.96280216     2.44299006     0.83762653
H      1.50699804     2.54256121     1.94848129
      17
Molecule      18674 -1677.80595280   O=C1CCCC2NC12
O      0.03230477    -0.00230054    -0.41566129
C      0.00807782     1.17052912    -0.11461956
C     -1.26787329     1.95090117     0.14222349
C     -1.30112619     3.18256568    -0.78844471
C     -0.14514126     4.16122968    -0.51278011
C      1.18722223     3.47181375    -0.23699753
N      1.34803104     2.91857909     1.10648474
C      1.26439973     1.98366708    -0.04412613
H     -2.11787006     1.28786564    -0.03230618
H     -1.28037498     2.27768854     1.18851298
H     -1.24453200     2.83455491    -1.82743389
H     -2.25991468     3.70100544    -0.68747799
H     -0.03154842     4.83758843    -1.36652586
H     -0.38328282     4.78442695     0.35666900
H      2.06325845     3.92973839    -0.69127982
H      2.31567750     2.98104152     1.41173219
H      2.16022573     1.45314294    -0.35321918
      16
Molecule      18675 -1614.83663261   O=C1CCCC2OC12
O      0.07338382    -0.01135796    -0.31292187
C      0.01023009     1.17342921    -0.07709558
C     -1.28573995     1.94683544     0.08028184
C     -1.30173663     3.10913816    -0.93581580
C     -0.15294285     4.11029118    -0.71409829
C      1.15942551     3.46202206    -0.30644612
O      1.23693737     3.01705405     1.04261829
C      1.25296077     2.01417309     0.01502660
H     -2.11892220     1.25979577    -0.08107756
H     -1.34466543     2.34242373     1.10076298
H     -1.22468814     2.68704471    -1.94524653
H     -2.26347180     3.62950211    -0.89100890
H      0.00593951     4.69854864    -1.62405784
H     -0.41680161     4.82346217     0.07640400
H      2.07129373     3.94510229    -0.65870618
H      2.19086800     1.47689565    -0.10971397
      17
Molecule      18676 -1671.40723875   O=C1CCCN2CC12
O      0.02643879    -0.02376890    -0.24504358
C      0.00429748     1.17176297    -0.05478408
C     -1.28481875     1.96436263     0.10011164
C     -1.18851446     3.25113076    -0.73749145
C     -0.04474115     4.13901398    -0.24270230
N      1.25688540     3.44648373    -0.12639420
C      1.57696976     2.83654318     1.14462631
C      1.26944465     1.97310737    -0.04372081
H     -2.11271842     1.32105994    -0.20656610
H     -1.43867809     2.21875205     1.15750353
H     -1.02038208     2.98535635    -1.78832045
H     -2.12876174     3.81148676    -0.70129732
H      0.09604676     4.97866464    -0.93170225
H     -0.30975466     4.56918260     0.73184448
H      2.60830376     2.92226671     1.47724830
H      0.83789889     2.87881966     1.94389796
H      2.09370939     1.48445907    -0.55607140
      16
Molecule      18677 -1609.82408697   O=C1CCOC2CC12
O      0.01406331    -0.03461482    -0.08653886
C     -0.01792184     1.17302760    -0.00077809
C     -1.32181122     1.95942308     0.03748209
C     -1.18468772     3.22444527    -0.82111131
O     -0.17267468     4.07217109    -0.29808189
C      1.10113858     3.50034749    -0.23770727
C      1.54622627     2.99531579     1.09201435
C      1.22456540     1.99929264    -0.02780110
H     -2.12692608     1.30699107    -0.31039634
H     -1.54850303     2.26073338     1.06767190
H     -0.96742139     2.95462490    -1.86578890
H     -2.10547711     3.81331437    -0.80823686
H      1.82240661     3.97610215    -0.89815089
H      2.58862335     3.07755647     1.37723629
H      0.83606691     3.08991217     1.90529893
H      2.07383526     1.48526030    -0.46333759
      17
Molecule      18678 -1673.60477691   O=C1CNCC2CC12
O      0.03580093    -0.01783525    -0.29490877
C      0.01863330     1.17930382    -0.10177304
C     -1.28908230     1.96245382     0.04529802
N     -1.30453381     3.17145475    -0.78409105
C     -0.25147610     4.11526983    -0.40877467
C      1.14986561     3.51250226    -0.20858212
C      1.52135932     2.91660366     1.11055685
C      1.26406269     1.99686229    -0.08041377
H     -2.11135769     1.29852450    -0.23264552
H     -1.44280767     2.25993280     1.09193509
H     -1.18097657     2.89959980    -1.75520359
H     -0.20574554     4.88750005    -1.18205023
H     -0.56654326     4.61623738     0.51608839
H      1.95142455     3.99226535    -0.76199353
H      2.54671297     2.98650353     1.45532438
H      0.78211176     2.93408272     1.90507787
H      2.12574014     1.49315489    -0.50391913
      16
Molecule      18679 -1553.71093523   O=C1CNCC2CN12
O     -0.17714613     0.26686658     0.92815285
C     -0.11201790     1.25586165     0.23643410
C     -1.35264207     1.88942399    -0.41436298
N     -1.26166036     3.32811316    -0.69957528
C     -0.26052302     3.98343739     0.15342900
C      1.10657532     3.36611664    -0.07821395
C      1.85340946     2.59893806     0.97229418
N      1.08991528     1.90627939    -0.05488155
H     -1.58337776     1.34364884    -1.33520281
H     -2.17629283     1.68942077     0.28108688
H     -1.00333690     3.46930126    -1.67046974
H     -0.25449128     5.05639908    -0.05694974
H     -0.56894816     3.85576617     1.19873743
H      1.68193107     3.78837523    -0.90178280
H      2.93273154     2.50260226     0.90211396
H      1.45307410     2.57814833     1.98277714
      16
Molecule      18680 -1549.16588415   O=C1CNCC2NC12
O      0.02587704     0.00371571    -0.45337985
C      0.00915268     1.17352546    -0.13955610
C     -1.26916935     1.96541090     0.11870702
N     -1.31583388     3.16189738    -0.73480054
C     -0.23193621     4.10793850    -0.46382454
C      1.14742454     3.48402625    -0.22166477
N      1.34702404     2.89792333     1.10167977
C      1.26072544     1.99529626    -0.07750903
H     -2.12850316     1.32309840    -0.08720027
H     -1.30633669     2.28370678     1.16664837
H     -1.27113222     2.86884041    -1.70610786
H     -0.17543570     4.80227058    -1.30773157
H     -0.49467517     4.69501830     0.42505764
H      1.99473525     3.99266688    -0.67794535
H      2.31887981     2.97412395     1.39068644
H      2.15865527     1.48733191    -0.41688235
      15
Molecule      18681 -1485.78178019   O=C1CNCC2OC12
O      0.05515141    -0.00595890    -0.39120658
C      0.00552999     1.17148530    -0.11793712
C     -1.28815376     1.95980447     0.06560041
N     -1.32095903     3.10461676    -0.85631475
C     -0.24036109     4.06763794    -0.63756908
C      1.11887071     3.47186836    -0.28061652
O      1.24152187     2.97165166     1.04537606
C      1.24784855     2.01522730    -0.02892910
H     -2.13537136     1.29854525    -0.12918191
H     -1.35878898     2.33389331     1.09299308
H     -1.27338672     2.75604119    -1.80849688
H     -0.14293175     4.68138057    -1.53846486
H     -0.52414994     4.74313251     0.18094195
H      2.00134622     4.00837603    -0.63268719
H      2.18883114     1.49664525    -0.19930898
      16
Molecule      18682 -1607.10634346   O=C1COCC2CC12
O      0.01738482    -0.02297801    -0.10545953
C      0.00943372     1.18630805    -0.05692030
C     -1.29790800     1.98250072    -0.00237879
O     -1.23628912     3.12506146    -0.83506547
C     -0.29308328     4.07791037    -0.37785668
C      1.12079599     3.51405762    -0.22489935
C      1.54660900     2.93294715     1.08605062
C      1.25249580     2.00499768    -0.08906922
H     -2.10270117     1.34362972    -0.37066129
H     -1.52888796     2.26203118     1.04203372
H     -0.29773468     4.87663376    -1.12355961
H     -0.63492227     4.50833209     0.57836930
H      1.88659131     4.00113432    -0.81918335
H      2.58398043     3.01297807     1.38947207
H      0.83759947     2.95493227     1.90768161
H      2.10196144     1.50259986    -0.53736797
      15
Molecule      18683 -1486.69731651   O=C1COCC2CN12
O     -0.03272723     0.01711967     0.41486197
C     -0.04664586     1.17353831     0.07754697
C     -1.31666655     1.97936308    -0.16332185
O     -1.24527883     3.15462006     0.64095987
C     -0.26371850     4.05240676     0.16196109
C      1.09220591     3.38433596     0.00886703
C      1.72225247     2.57690205     1.09593762
N      1.13590538     1.92611591    -0.07984610
H     -1.44149544     2.23319482    -1.22821349
H     -2.17670494     1.40124468     0.17483489
H     -0.56908461     4.45965491    -0.81655739
H     -0.22211847     4.88138288     0.87496236
H      1.75797969     3.88057809    -0.69537956
H      2.80372255     2.52094276     1.17740480
H      1.17864152     2.47399899     2.03133250
      15
Molecule      18684 -1482.23446916   O=C1COCC2NC12
O      0.01385359    -0.02155341    -0.25616488
C      0.00262282     1.17585308    -0.09520623
C     -1.27657595     1.98931224     0.09604564
O     -1.25999753     3.11355746    -0.77238424
C     -0.27967013     4.07835965    -0.43354561
C      1.11377985     3.48849079    -0.23995896
N      1.37160302     2.90326072     1.07455594
C      1.24955394     2.00490276    -0.10720599
H     -2.13349030     1.37347984    -0.18204298
H     -1.37189653     2.29471067     1.15006052
H     -0.27284786     4.79095116    -1.26314130
H     -0.56637657     4.61343481     0.48532151
H      1.92909079     4.01279335    -0.73286503
H      2.35334903     2.98879803     1.32508521
H      2.13754509     1.50353717    -0.47976238
      14
Molecule      18685 -1418.46130934   O=C1COCC2OC12
O      0.02536385    -0.02356246    -0.22333404
C     -0.00749874     1.17596075    -0.09559075
C     -1.29629563     1.98513445     0.04867716
O     -1.27960998     3.06726739    -0.87108036
C     -0.29898283     4.04911901    -0.59193410
C      1.07979973     3.47729932    -0.30561543
O      1.27697289     2.95752673     1.00402398
C      1.23561218     2.02121918    -0.09011856
H     -2.14469216     1.35009897    -0.21100453
H     -1.40611625     2.33575020     1.08681821
H     -0.25838475     4.68961846    -1.47779256
H     -0.59898107     4.66891661     0.26893245
H      1.93132114     4.03285075    -0.69844953
H      2.16866484     1.51014161    -0.31547659
      17
Molecule      18686 -1692.58066325   O=C1NCCC2CC12
O      0.02914965     0.00149937    -0.39995573
C      0.02393760     1.17770015    -0.08773063
N     -1.13577284     1.84889994     0.22288605
C     -1.25741522     3.30325858     0.14234684
C     -0.13663642     3.97464782     0.93835354
C      1.23177419     3.40724502     0.56085873
C      1.83129224     2.31344889     1.39862483
C      1.28024700     1.99045172     0.02235347
H     -1.96538748     1.29813229     0.05076351
H     -1.22857177     3.64425236    -0.90409952
H     -2.23454798     3.58502333     0.54605564
H     -0.16142054     5.05253792     0.75151273
H     -0.32484675     3.83249842     2.00806255
H      1.92649662     4.10873123     0.11074442
H      2.90748434     2.27286201     1.52258149
H      1.26519157     1.97194238     2.25926625
H      2.00726407     1.73829828    -0.74046183
      16
Molecule      18687 -1571.18895647   O=C1NCCC2CN12
O     -0.05075920    -0.03320719     0.28168520
C     -0.04275853     1.16469494     0.09232256
N     -1.18123778     1.90440189    -0.12702941
C     -1.25341920     3.35186196     0.03609763
C     -0.16768007     3.80405596     1.02625551
C      1.16219391     3.29030275     0.50915712
C      1.92425865     2.20145385     1.19544362
N      1.14777101     1.91952461    -0.00415613
H     -2.02910164     1.36289009    -0.07742789
H     -1.11547627     3.86489612    -0.92605758
H     -2.25122165     3.61360984     0.40078724
H     -0.15627434     4.89376174     1.11651028
H     -0.39188781     3.38800123     2.01427039
H      1.71881396     3.98021897    -0.12253783
H      3.00249135     2.13599557     1.08156615
H      1.53916656     1.82729282     2.14099782
      16
Molecule      18688 -1567.00974341   O=C1NCCC2NC12
O      0.03994512    -0.00475990    -0.37506399
C      0.01545965     1.17686326    -0.08706857
N     -1.14288589     1.85351730     0.18639679
C     -1.26864869     3.30849990     0.15159180
C     -0.13096080     3.97768456     0.92899568
C      1.22407040     3.39920956     0.53489841
N      1.71004112     2.31429015     1.39837648
C      1.27251431     2.00293355     0.01837100
H     -1.97641632     1.30052476     0.04608450
H     -1.27598433     3.67470440    -0.88675877
H     -2.23404727     3.57578647     0.59107380
H     -0.15740770     5.05556698     0.74144886
H     -0.27611737     3.81917847     2.00148324
H      1.95841045     4.09650280     0.13978867
H      2.72655767     2.30992367     1.43125394
H      2.03023501     1.71548708    -0.70357316
      15
Molecule      18689 -1503.50515763   O=C1NCCC2OC12
O      0.03921703     0.00452462    -0.40960449
C      0.00812523     1.17900758    -0.09795948
N     -1.15033248     1.84960021     0.18945857
C     -1.27816070     3.30441070     0.15203887
C     -0.13348611     3.98490893     0.90923412
C      1.21681154     3.37809907     0.55578859
O      1.64076559     2.30631591     1.39636976
C      1.27321860     1.99545155     0.04500313
H     -1.98285873     1.29857329     0.03390000
H     -1.29944932     3.66565948    -0.88756759
H     -2.23807981     3.57227833     0.60229179
H     -0.14111821     5.05473581     0.67994960
H     -0.27835839     3.87534907     1.98860724
H      2.01604961     4.06316255     0.27586110
H      2.08875119     1.65294055    -0.58736958
      16
Molecule      18690 -1562.84245302   O=C1NCCN2CC12
O      0.00595926    -0.04382976    -0.10644442
C     -0.01221274     1.16461024     0.02483153
N     -1.16334220     1.88504746     0.19572825
C     -1.20990127     3.33448130     0.03580594
C     -0.05680367     3.96235398     0.81024167
N      1.24172679     3.41920789     0.37295250
C      1.87432929     2.45539559     1.26800060
C      1.24550809     1.99582982    -0.00196459
H     -2.01328173     1.34858414     0.09756804
H     -1.15497061     3.62364556    -1.02390136
H     -2.16319479     3.70097307     0.42705286
H     -0.04677662     5.04520652     0.64628260
H     -0.21829115     3.78955087     1.88242664
H      2.95669416     2.51206413     1.34230739
H      1.36363504     2.21035332     2.19775970
H      1.89271182     1.74064569    -0.83680431
      16
Molecule      18691 -1623.95246266   O=C1OCCC2CC12
O      0.05180436     0.01030806     0.22216465
C      0.02103705     1.18454777    -0.02669858
O     -1.18031801     1.80749063    -0.18358896
C     -1.22458286     3.02893371    -0.94318377
C     -0.29808388     4.09538350    -0.37492170
C      1.12007292     3.54506963    -0.25324710
C      1.56359540     2.95423103     1.05104384
C      1.24403374     2.03981814    -0.12224671
H     -0.96167373     2.80635936    -1.98535786
H     -2.27132931     3.34028319    -0.91659886
H     -0.31590471     4.96898171    -1.03425034
H     -0.67468477     4.42410027     0.59967332
H      1.87964365     4.03496311    -0.85301161
H      2.60544952     3.03022993     1.33957663
H      0.86371522     2.97471340     1.88009593
H      2.08372815     1.52743933    -0.57525120
      15
Molecule      18692 -1502.33108742   O=C1OCCC2CN12
O     -0.13074317     0.16091608     0.64241151
C     -0.06887634     1.23127233     0.10533631
O     -1.18318185     1.79734213    -0.43253715
C     -1.17532741     3.18510051    -0.80044592
C     -0.28061749     3.98694317     0.14718351
C      1.10800269     3.40523420     0.00153432
C      1.76640140     2.58439385     1.06219273
N      1.12597141     1.94352624    -0.08338354
H     -0.82823338     3.28711497    -1.83655460
H     -2.21984734     3.50234988    -0.75440918
H     -0.30054915     5.04869518    -0.11257058
H     -0.65731180     3.88330433     1.17045675
H      1.74727864     3.88576235    -0.73659897
H      2.84911501     2.50913867     1.09203819
H      1.27076782     2.49011263     2.02477136
      15
Molecule      18693 -1497.93663861   O=C1OCCC2NC12
O      0.06780913     0.00620867     0.21768339
C      0.01933120     1.17705915    -0.04029219
O     -1.17817939     1.79374187    -0.19614807
C     -1.23603893     3.03393913    -0.92554332
C     -0.28206748     4.09068462    -0.38015239
C      1.12532832     3.51849107    -0.28427185
N      1.46138418     2.92769076     1.01416327
C      1.24648192     2.03958590    -0.15505115
H     -1.01712534     2.82746634    -1.98129803
H     -2.27774228     3.35324137    -0.85331992
H     -0.30584932     4.96225588    -1.04232730
H     -0.60667335     4.41343627     0.61316250
H      1.91227665     4.03389881    -0.82836048
H      2.45976026     2.99450962     1.19566069
H      2.10386238     1.51773701    -0.56612798
      14
Molecule      18694 -1433.97397092   O=C1OCCC2OC12
O      0.06708672    -0.00246243     0.18147568
C      0.01179040     1.17148362    -0.05774610
O     -1.18389031     1.79474456    -0.18222454
C     -1.25125789     3.03534183    -0.91047850
C     -0.27369240     4.08742741    -0.39814746
C      1.12180941     3.49879298    -0.28439641
O      1.42631028     2.90136917     0.97247569
C      1.24691224     2.03449615    -0.15794505
H     -1.06393953     2.82448581    -1.97112159
H     -2.28761017     3.36340216    -0.80951586
H     -0.27999087     4.93972843    -1.08525714
H     -0.58091711     4.45151254     0.58723018
H      1.94851648     4.05159024    -0.72779811
H      2.13695547     1.50059742    -0.47972435
      15
Molecule      18695 -1494.11636096   O=C1OCCN2CC12
O     -0.00641418     0.04603260     0.36837736
C     -0.01364393     1.19902896     0.03790927
O     -1.18471679     1.82150358    -0.24852000
C     -1.12290104     3.09713041    -0.91361434
C     -0.18026986     4.04151578    -0.19397708
N      1.18447518     3.48964871    -0.20317955
C      1.64967561     2.90509464     1.04864352
C      1.23764153     2.02518845    -0.08385577
H     -0.80379998     2.94724854    -1.95226921
H     -2.14728018     3.47490567    -0.91699860
H     -0.16862280     5.01324092    -0.69942872
H     -0.54751974     4.20239551     0.82851869
H      2.70593691     3.02803426     1.26880181
H      0.99171090     2.95486958     1.91439992
H      2.01046174     1.53376793    -0.66777936
      14
Molecule      18696 -1435.89289488   O=C1OCOC2CC12
O      0.00869808     0.01929550     0.26581288
C     -0.01183786     1.18781268     0.00025977
O     -1.20135726     1.82112813    -0.21541808
C     -1.14629459     3.08051341    -0.89381548
O     -0.30569994     3.98937138    -0.25779060
C      1.02630904     3.54171036    -0.24993519
C      1.52108541     3.01389404     1.05452233
C      1.20707162     2.05201725    -0.09152995
H     -0.83510114     2.90483692    -1.93367262
H     -2.15846822     3.48377049    -0.85885236
H      1.68664375     4.10180725    -0.90646364
H      2.56648219     3.13784565     1.31097864
H      0.82792095     3.05309583     1.88636123
H      2.05198336     1.56030276    -0.55708211
      20
Molecule      18697 -1971.54627279   CC1=CCCC2CC12
C     -0.09838793     1.51378206     0.06914435
C      0.00496262     0.01473755    -0.00198762
C     -0.02083653    -0.66578524    -1.15233477
C      0.07946106    -2.17111714    -1.22252164
C      0.95594484    -2.73987955    -0.09076466
C      0.59902570    -2.14356029     1.27001482
C      1.46982569    -1.06868012     1.87750448
C      0.11521644    -0.71409566     1.29398560
H      0.77689186     1.94689190     0.56974871
H     -0.18163090     1.96083029    -0.92546285
H     -0.97396611     1.82340782     0.65489781
H     -0.12248475    -0.12511803    -2.09100639
H     -0.92755339    -2.61200439    -1.17172416
H      0.48635831    -2.47561248    -2.19356172
H      0.86372603    -3.83061975    -0.05583466
H      2.00511402    -2.52700076    -0.32597243
H      0.12158418    -2.82279037     1.96925413
H      1.58772151    -1.03844134     2.95568879
H      2.35036713    -0.76769306     1.31816130
H     -0.65146569    -0.46098701     2.02359084
      19
Molecule      18698 -1847.17766109   CC1=CCCC2NC12
C     -0.09078800     1.51013393     0.08344952
C     -0.00408951     0.01234768    -0.00111537
C     -0.02904794    -0.66889655    -1.15003308
C      0.09126304    -2.17254568    -1.22889506
C      0.94382461    -2.75098784    -0.08213891
C      0.57853604    -2.13700954     1.26427054
N      1.47434500    -1.06819351     1.76065040
C      0.10612246    -0.73206862     1.28668342
H      0.80326824     1.92294585     0.56738718
H     -0.18603728     1.96567495    -0.90607813
H     -0.95006496     1.82822947     0.68857447
H     -0.13611438    -0.12798142    -2.08817321
H     -0.91223185    -2.62408669    -1.21638689
H      0.52872423    -2.45979472    -2.19157240
H      0.83564888    -3.84020977    -0.04513941
H      1.99875513    -2.53545826    -0.27765317
H      0.16054325    -2.81205499     2.00707901
H      1.48242174    -1.07694493     2.77875018
H     -0.61605399    -0.44693335     2.05106855
      18
Molecule      18699 -1784.87036339   CC1=CCCC2OC12
C     -0.11428766     1.51205305     0.08723163
C      0.00225401     0.01603495    -0.00048964
C     -0.02020780    -0.66530598    -1.14948740
C      0.10876742    -2.16648442    -1.23708702
C      0.91866145    -2.77000208    -0.07273283
C      0.58317064    -2.12618847     1.26597630
O      1.46574103    -1.08747199     1.71142216
C      0.13419731    -0.72865360     1.28593890
H      0.77420316     1.94636225     0.56232531
H     -0.22920287     1.96478027    -0.90128326
H     -0.97421238     1.81018894     0.70083098
H     -0.14625208    -0.12510846    -2.08579055
H     -0.89606404    -2.61401905    -1.26811086
H      0.57749523    -2.44224702    -2.18817626
H      0.75473224    -3.85116243    -0.02214787
H      1.98738233    -2.61374168    -0.25228707
H      0.25342449    -2.78963035     2.06503850
H     -0.50090267    -0.38423381     2.10367691
      18
Molecule      18700 -1779.46311429   CC1=CCOC2CC12
C     -0.07442498     1.51745079     0.04946086
C      0.00792863     0.01849400    -0.00812047
C     -0.03770130    -0.68790252    -1.13924246
C      0.08520264    -2.19081909    -1.13273296
O      0.86885861    -2.68056175    -0.04973638
C      0.51933904    -2.16661467     1.20239723
C      1.47404852    -1.17932479     1.81748514
C      0.12299947    -0.72042361     1.28093365
H      0.82043017     1.94228268     0.52126032
H     -0.17689921     1.95383637    -0.94787132
H     -0.92963521     1.84409137     0.65501122
H     -0.15549292    -0.19994249    -2.10332135
H     -0.91473140    -2.65951017    -1.12766213
H      0.59369888    -2.53846743    -2.03783473
H      0.02017328    -2.88694054     1.84853755
H      1.62419885    -1.19218775     2.89175015
H      2.35016512    -0.94002904     1.22552114
H     -0.61451310    -0.45070589     2.03336250
      20
Molecule      18701 -1970.17014453   CC1C=CCC2CC12
C     -0.94412998     1.16868797     0.07311045
C      0.07224489     0.01720196    -0.02271879
C      0.99490205     0.19167829    -1.20377510
C      2.28590650    -0.13680503    -1.21621599
C      3.01628078    -0.73509568    -0.04476908
C      2.29146179    -0.55400447     1.27771267
C      1.87394697     0.82736242     1.72009552
C      0.82982054    -0.17451257     1.28495978
H     -0.43771273     2.12406018     0.24429941
H     -1.52822554     1.25559326    -0.84953501
H     -1.64337985     1.00596072     0.89979150
H     -0.50575154    -0.90476354    -0.19839649
H      0.54093775     0.60193165    -2.10403743
H      2.86475026     0.00789235    -2.12553920
H      3.16578920    -1.80929449    -0.23179673
H      4.02818657    -0.31039984     0.01768316
H      2.61993099    -1.22738100     2.06416695
H      1.94275772     1.07724421     2.77311685
H      2.09092569     1.65218242     1.04870858
H      0.22496371    -0.59951811     2.08165883
      18
Molecule      18702 -1786.00239047   CC1C=CCC2OC12
C      0.38891973     1.55300786     0.01561157
C     -0.03914941     0.07309543     0.00052524
C      0.36467858    -0.60357707    -1.28495569
C      0.97018783    -1.78500696    -1.37516240
C      1.33851176    -2.64405483    -0.19736846
C      1.15926716    -1.95114660     1.13308062
O      1.91534112    -0.75246317     1.33365025
C      0.49079096    -0.64520778     1.22620507
H      1.47961009     1.62815976    -0.00166354
H     -0.00905441     2.08370143    -0.85504896
H      0.02459504     2.05939098     0.91556283
H     -1.13840412     0.04438493     0.07069869
H      0.13057293    -0.05495196    -2.19507166
H      1.21823493    -2.18456207    -2.35546156
H      0.72945031    -3.56026081    -0.19871670
H      2.37916349    -2.98581235    -0.28815979
H      1.13770913    -2.60735840     2.00428204
H      0.00008814    -0.37934990     2.16428625
      17
Molecule      18703 -1670.86946313   CC1N=COC2CC12
C      0.21230371     1.52412670    -0.06155829
C     -0.01072163     0.01116723     0.02495682
N      0.34987159    -0.60163447    -1.25351006
C      0.99825290    -1.68396974    -1.28633858
O      1.50520004    -2.43204561    -0.27325166
C      1.40316742    -1.90197687     1.03005875
C      2.17327574    -0.65392276     1.35716331
C      0.66083367    -0.61862994     1.23950526
H      1.27576177     1.75321797    -0.17982724
H     -0.32200467     1.93198818    -0.92342791
H     -0.14580826     2.02089078     0.84607384
H     -1.09114359    -0.15748646     0.13911311
H      1.23453948    -2.16147437    -2.23549161
H      1.33980489    -2.71050788     1.74822604
H      2.62499883    -0.56598355     2.33875054
H      2.75240702    -0.21685219     0.55009895
H      0.10567040    -0.52408527     2.16821559
      18
Molecule      18704 -1784.52460567   OC1C=CCC2CC12
O      0.46143567     0.78265257    -0.95711296
C      0.01798606    -0.17523151     0.00703064
C      0.62122861     0.09465877     1.36147364
C     -0.00161958    -0.11321409     2.52093305
C     -1.40382304    -0.64653953     2.63416102
C     -2.20900416    -0.50710321     1.35361916
C     -2.30507562     0.83411266     0.67199925
C     -1.49558148    -0.27902923     0.04133951
H      0.03467715     1.61789726    -0.73498548
H      0.42225319    -1.12479516    -0.37044261
H      1.64211584     0.46720550     1.33712249
H      0.51936610     0.08924923     3.45392079
H     -1.35949547    -1.70745477     2.92187634
H     -1.92507944    -0.14435881     3.46074597
H     -3.09992569    -1.12664365     1.31410847
H     -3.24257901     1.11216928     0.20391518
H     -1.76824317     1.66117149     1.12732745
H     -1.92470384    -0.73740695    -0.84406913
      17
Molecule      18705 -1662.37047488   OC1C=CCC2NC12
O     -0.16752066     1.43241541     0.38326962
C      0.03642788     0.08495554    -0.03938780
C      0.99436281    -0.62284011     0.88313302
C      0.79311590    -1.81935437     1.43040713
C     -0.42266379    -2.67091746     1.19252680
C     -1.53528851    -1.94533828     0.46751804
N     -2.04316181    -0.71292119     1.09837572
C     -1.29771110    -0.62609712    -0.17352801
H     -0.68639169     1.36105340     1.19549405
H      0.49122614     0.17050611    -1.03507715
H      1.89808504    -0.06156647     1.10617060
H      1.54638929    -2.23692015     2.09463466
H     -0.13880656    -3.55900475     0.60919686
H     -0.80036480    -3.05497267     2.15000142
H     -2.27429613    -2.59158229    -0.00178945
H     -3.03999927    -0.61810051     0.92676299
H     -1.86378660    -0.37879215    -1.06805076
      16
Molecule      18706 -1599.87241430   OC1C=CCC2OC12
O     -0.17554498     1.44111955     0.37948372
C      0.05021129     0.09250197    -0.02887505
C      0.97692862    -0.61174386     0.92638247
C      0.76079394    -1.81469851     1.45359160
C     -0.44060274    -2.66671947     1.15355510
C     -1.52414720    -1.93625588     0.39632542
O     -2.03992109    -0.74510709     1.00000589
C     -1.27506482    -0.61946050    -0.20878025
H     -0.69042789     1.38595245     1.19440292
H      0.53312413     0.17827026    -1.01171374
H      1.86693650    -0.04616587     1.18924397
H      1.48720695    -2.23588566     2.14443037
H     -0.13948544    -3.54813083     0.56855143
H     -0.86140763    -3.06614316     2.08658266
H     -2.29385481    -2.56766984    -0.04845239
H     -1.86081710    -0.30619616    -1.07235788
      17
Molecule      18707 -1654.42306746   OC1C=CCN2CC12
O      0.49680705     0.74761735    -0.97438480
C      0.02215168    -0.17871766     0.00250092
C      0.58034593     0.10700338     1.36950962
C     -0.10931237    -0.09677388     2.48996431
C     -1.52109581    -0.61985777     2.48819909
N     -2.26238814    -0.47722829     1.23043300
C     -2.28695205     0.85056575     0.62369552
C     -1.49863543    -0.25163718    -0.00135432
H      0.11942581     1.60693893    -0.75432591
H      0.41473440    -1.14364772    -0.34596588
H      1.60166965     0.47771206     1.38852148
H      0.34167661     0.10175211     3.45966473
H     -1.51708741    -1.68881846     2.74553146
H     -2.10763662    -0.12643647     3.27348952
H     -3.24052196     1.15231963     0.19921761
H     -1.73125025     1.64739493     1.11571260
H     -1.91642859    -0.74521287    -0.87612931
      20
Molecule      18708 -1970.51025466   CC1CC=CC2CC12
C      0.09925063     1.57084101     0.00476597
C      0.03135038     0.03846224     0.00814081
C      0.54365208    -0.54468393    -1.32801013
C      0.76474452    -2.03505559    -1.28461332
C      1.07434544    -2.67878572    -0.15728048
C      1.22850586    -1.98250925     1.14277634
C      2.21696713    -0.82551015     1.24933800
C      0.73874601    -0.55207482     1.21846234
H      1.13814903     1.91360666    -0.05880443
H     -0.44646830     1.99074043    -0.84724187
H     -0.33358158     1.99064712     0.91909053
H     -1.02438235    -0.25529085     0.09794526
H     -0.16818044    -0.29031335    -2.12233092
H      1.47918721    -0.03777812    -1.61006349
H      0.68703973    -2.58230879    -2.22002719
H      1.23614321    -3.75342159    -0.16872544
H      1.11752568    -2.59941002     2.02874597
H      2.74274274    -0.69092655     2.18867501
H      2.81357559    -0.60945036     0.36972965
H      0.30008350    -0.25339735     2.16739767
      19
Molecule      18709 -1846.65808325   CC1CC=CC2NC12
C      0.12042543     1.56134798     0.03109884
C      0.01898794     0.03119381     0.01165980
C      0.58342487    -0.54895876    -1.30613776
C      0.77586349    -2.04287239    -1.27097368
C      1.07645727    -2.69357639    -0.14638431
C      1.21345509    -1.97162252     1.14223141
N      2.13690107    -0.79683931     1.16132745
C      0.68514281    -0.58313908     1.22950461
H      1.17028764     1.87321014     0.02373976
H     -0.37067823     2.00277519    -0.84249079
H     -0.34983009     1.98201640     0.92665150
H     -1.04233390    -0.25049371     0.07102102
H     -0.07986963    -0.26951098    -2.13269633
H      1.54909890    -0.06964808    -1.51434817
H      0.69202398    -2.58549014    -2.20875300
H      1.22627590    -3.76927021    -0.14482844
H      1.18401795    -2.57875001     2.04301315
H      2.54552917    -0.70515347     2.08824391
H      0.26558514    -0.27077987     2.18518013
      18
Molecule      18710 -1784.84651803   CC1CC=CC2OC12
C      0.11456288     1.55964931     0.03930446
C      0.01213004     0.02907294     0.00993497
C      0.60198389    -0.54691731    -1.29821661
C      0.79022950    -2.04072323    -1.26601948
C      1.07140101    -2.69352860    -0.13713498
C      1.18621675    -1.96630263     1.15036545
O      2.06856053    -0.81471373     1.18615319
C      0.66066364    -0.59322733     1.23119239
H      1.16369605     1.87372928     0.04356110
H     -0.36866016     2.00387897    -0.83686509
H     -0.36426222     1.97448861     0.93241555
H     -1.05048636    -0.25194537     0.05774567
H     -0.03890486    -0.26067102    -2.13930234
H      1.57474278    -0.07066610    -1.48086328
H      0.72227775    -2.58086462    -2.20639566
H      1.21956971    -3.76885089    -0.12795508
H      1.22984773    -2.56590973     2.05736079
H      0.29151221    -0.23319019     2.19385916
      17
Molecule      18711 -1673.68133306   CC1OC=NC2CC12
C      0.11437458     1.53584374    -0.05900598
C     -0.01131195     0.02424988     0.06133251
O      0.42726676    -0.52637647    -1.20385563
C      0.86774577    -1.80832603    -1.23003693
N      1.29038197    -2.52440752    -0.27638479
C      1.35251636    -1.92710440     1.02317204
C      2.23661158    -0.70855263     1.21697290
C      0.73733300    -0.56729704     1.23722296
H      1.16391420     1.82562095    -0.16120848
H     -0.43533167     1.89842515    -0.93181907
H     -0.29253907     2.01809849     0.83511246
H     -1.07150000    -0.24777127     0.16680186
H      0.84711832    -2.19167707    -2.24826922
H      1.32040903    -2.65209281     1.82897567
H      2.77332632    -0.60663197     2.15362632
H      2.77841659    -0.36004099     0.34389159
H      0.26644019    -0.36587162     2.19539080
      18
Molecule      18712 -1783.55761358   OC1CC=CC2CC12
O     -0.14425010     1.45568851     0.19529574
C     -0.01091914     0.04427329     0.03965465
C      0.90432865    -0.55302304     1.12697672
C      0.77756122    -2.04964712     1.25740229
C     -0.34850728    -2.69307610     0.94406087
C     -1.55815095    -1.99289193     0.44651224
C     -2.15516742    -0.86924349     1.28513382
C     -1.40164182    -0.54622687     0.02745414
H      0.73225388     1.84500346     0.10974091
H      0.43910656    -0.18005033    -0.94159781
H      1.94399629    -0.27478719     0.91211406
H      0.65601054    -0.06103646     2.07775449
H      1.63076361    -2.59689639     1.64755791
H     -0.41378938    -3.77077583     1.06663872
H     -2.26073205    -2.59986673    -0.11501007
H     -3.23223529    -0.74250946     1.27520708
H     -1.68991739    -0.66829303     2.24338129
H     -1.99952746    -0.21728536    -0.81684333
      17
Molecule      18713 -1660.69565211   OC1CC=CC2NC12
O     -0.04179147     1.44126448     0.09715079
C      0.02445463     0.02442483    -0.01989476
C      0.92169514    -0.58148620     1.08079872
C      0.77101260    -2.07210342     1.24253717
C     -0.37342179    -2.70205812     0.97705624
C     -1.55675145    -1.96296355     0.46960261
N     -2.00392398    -0.77560155     1.25892107
C     -1.36084935    -0.58526917    -0.05212014
H     -0.53687171     1.62419201     0.90468685
H      0.48918681    -0.15643884    -0.99648678
H      1.96192093    -0.30961839     0.87652048
H      0.65934248    -0.09524033     2.03022129
H      1.62228569    -2.62599471     1.62852719
H     -0.47128640    -3.77309193     1.12606231
H     -2.34142321    -2.56054538     0.01377372
H     -3.01174092    -0.67271879     1.16644580
H     -1.98034642    -0.25570449    -0.88339670
      16
Molecule      18714 -1598.09405246   OC1CC=CC2OC12
O     -0.02228494     1.43987590     0.05739872
C      0.02823601     0.02099506    -0.02132999
C      0.89753496    -0.57350853     1.10587121
C      0.75643225    -2.06632934     1.25365904
C     -0.37859908    -2.70078719     0.95725974
C     -1.55416352    -1.95457225     0.44173941
O     -1.99202614    -0.80276952     1.20645016
C     -1.35872518    -0.58380216    -0.05655251
H     -0.50899916     1.66275976     0.85956767
H      0.49953030    -0.18996692    -0.98963995
H      1.94014248    -0.28893543     0.93696967
H      0.59685167    -0.09551950     2.04869280
H      1.60361925    -2.61805123     1.65119651
H     -0.47748221    -3.77360352     1.08787417
H     -2.37902247    -2.54006078     0.04115279
H     -2.01432434    -0.19434880    -0.83586825
      22
Molecule      18715 -2100.70278174   CC1CCCC2CC12
C     -0.07193119     1.55638501     0.01662162
C      0.04864961     0.02733443     0.00633959
C      0.66940929    -0.49406061    -1.30156760
C      0.86610666    -2.01279717    -1.25469173
C      1.88676763    -2.42290102    -0.17969399
C      1.67606219    -1.71030924     1.15797004
C      2.27919097    -0.34238267     1.38509938
C      0.78537761    -0.48598895     1.23705795
H      0.91625659     2.02722926    -0.02982614
H     -0.65521034     1.91283486    -0.83966301
H     -0.56458138     1.91036052     0.92862920
H     -0.96938667    -0.38830571     0.05437920
H      0.01789251    -0.21840967    -2.13902431
H      1.63216372     0.00195246    -1.48976691
H     -0.10183863    -2.48531840    -1.03955444
H      1.18705213    -2.39100658    -2.23181548
H      1.83506697    -3.50586103    -0.02505230
H      2.90002001    -2.21991623    -0.55015314
H      1.65935532    -2.36326731     2.02531456
H      2.68041189    -0.10238285     2.36397040
H      2.83951636     0.09258751     0.56261240
H      0.21832522    -0.37205819     2.15804403
      20
Molecule      18716 -1918.26005121   CC1CCCC2OC12
C     -0.05522656     1.54251147     0.05619290
C      0.03283406     0.01131273     0.00773094
C      0.68838366    -0.48937463    -1.29107123
C      0.88587321    -2.00914595    -1.27041766
C      1.85278675    -2.45098307    -0.15790209
C      1.63763625    -1.70481180     1.14763955
O      2.18829252    -0.37956362     1.21999384
C      0.76364451    -0.52161773     1.22537188
H      0.94669605     1.98393240     0.05872780
H     -0.59639681     1.93178239    -0.81227253
H     -0.57533771     1.88512350     0.95712874
H     -0.98836597    -0.39721059     0.05420299
H      0.06345854    -0.19894422    -2.14297882
H      1.65628975     0.00954119    -1.41993291
H     -0.08913499    -2.49009767    -1.11404667
H      1.25249355    -2.36258216    -2.24006828
H      1.75091070    -3.52684773     0.02304940
H      2.89148774    -2.28459187    -0.46896151
H      1.79577241    -2.28219839     2.05937961
H      0.30054124    -0.28376553     2.18582806
      20
Molecule      18717 -1909.58347778   CC1CCOC2CC12
C     -0.01579495     1.57408635    -0.00579166
C      0.04496775     0.04278012    -0.00304481
C      0.63513162    -0.52455940    -1.30711977
C      0.93162266    -2.01397961    -1.15295933
O      1.94807483    -2.23570783    -0.18492466
C      1.67062958    -1.71142516     1.08358041
C      2.26822747    -0.37004875     1.42232934
C      0.77211173    -0.50780781     1.21849463
H      0.98993025     2.00457032    -0.05910765
H     -0.58665928     1.94410365    -0.86462270
H     -0.49225648     1.95408963     0.90409334
H     -0.98609461    -0.33501938     0.06127388
H     -0.06655310    -0.36048166    -2.13335549
H      1.56658263    -0.00741059    -1.57065832
H      0.01088941    -2.55732912    -0.88183725
H      1.31453815    -2.44484055    -2.08255717
H      1.63609987    -2.48039339     1.85257633
H      2.63656720    -0.19012239     2.42651065
H      2.85560867     0.09064729     0.63540638
H      0.18355143    -0.46796354     2.13154409
      20
Molecule      18718 -1909.16681150   CC1COCC2CC12
C     -0.05302182     1.54513312    -0.01194786
C      0.04907722     0.01634803     0.01028592
C      0.69412574    -0.52691269    -1.27350794
O      0.85420532    -1.92979314    -1.21744306
C      1.85528562    -2.31698851    -0.28974552
C      1.67945850    -1.71103309     1.10186808
C      2.26636634    -0.35187403     1.40790433
C      0.77619544    -0.50485890     1.24142260
H      0.93973639     2.00717460    -0.04605083
H     -0.61703091     1.89349239    -0.88448035
H     -0.56022667     1.91834603     0.88359205
H     -0.96669212    -0.40046329     0.03934853
H      0.04976737    -0.32034566    -2.13384723
H      1.66434047    -0.03308943    -1.46337343
H      1.79520730    -3.40742376    -0.23391303
H      2.84873667    -2.06008677    -0.69598106
H      1.66811581    -2.43004426     1.91455467
H      2.65490728    -0.16602138     2.40324066
H      2.83061918     0.13416693     0.61700042
H      0.19322255    -0.44605754     2.15682436
      19
Molecule      18719 -1780.46963948   CC1COCC2CN12
C     -0.01395074     1.55338395    -0.01811769
C      0.02747026     0.02822858    -0.02297283
C      0.57921873    -0.54168995    -1.33547655
O      0.69462186    -1.94955301    -1.25037498
C      1.70942114    -2.32646298    -0.33551425
C      1.56280986    -1.66265160     1.03640825
C      2.17620030    -0.32290943     1.27112740
N      0.72687894    -0.46407877     1.17503537
H      0.98793346     1.97888059    -0.14161857
H     -0.64207938     1.92737471    -0.83296500
H     -0.42169230     1.91809888     0.92842496
H     -0.99651896    -0.35580830     0.07191030
H     -0.11422853    -0.33041480    -2.15522251
H      1.55238244    -0.08801812    -1.59523743
H      1.63326425    -3.41185077    -0.23245407
H      2.69820029    -2.09937102    -0.76897943
H      1.47950999    -2.35079836     1.87508493
H      2.54998251    -0.04436406     2.25309977
H      2.72859494     0.11353872     0.44034598
      19
Molecule      18720 -1787.43122953   CC1COCC2NC12
C     -0.05113420     1.53484787     0.02635218
C      0.03698881     0.00560078     0.00465999
C      0.73750195    -0.50514895    -1.26401485
O      0.88887814    -1.91390511    -1.23506460
C      1.84263710    -2.34130770    -0.27771198
C      1.65017463    -1.71009684     1.09493260
N      2.20651557    -0.35213941     1.26797964
C      0.74606186    -0.53810871     1.23213993
H      0.95018861     1.97529137     0.06695202
H     -0.55730474     1.91645098    -0.86695293
H     -0.60959073     1.88711551     0.90011814
H     -0.97682575    -0.41691274     0.00553264
H      0.13195000    -0.27894757    -2.14687505
H      1.71453752    -0.01099802    -1.37885075
H      1.72597197    -3.42728624    -0.20945362
H      2.86362138    -2.12582407    -0.63214131
H      1.72834860    -2.39154099     1.93879504
H      2.52308661    -0.21917822     2.22435729
H      0.20335103    -0.42877722     2.16998153
      18
Molecule      18721 -1725.74830374   CC1COCC2OC12
C     -0.05136711     1.52988017     0.03637316
C      0.03373158    -0.00030269     0.00189361
C      0.74437321    -0.50186065    -1.26458877
O      0.90107355    -1.90997303    -1.24508297
C      1.83020437    -2.34859724    -0.27118855
C      1.63712236    -1.70541293     1.09114266
O      2.16423640    -0.37921745     1.25146468
C      0.74165033    -0.54749321     1.22503381
H      0.94956188     1.97121500     0.07817698
H     -0.55841094     1.91706088    -0.85352930
H     -0.60737236     1.87536762     0.91379679
H     -0.98080451    -0.42177064     0.00383336
H      0.14653543    -0.27156495    -2.15112546
H      1.72022069    -0.00237890    -1.36653869
H      1.69322627    -3.43154042    -0.18972250
H      2.86400412    -2.16011423    -0.60601645
H      1.80695071    -2.35227508     1.95183110
H      0.25256504    -0.36714930     2.18375304
      20
Molecule      18722 -1913.16718436   CC1OCCC2CC12
C     -0.08845610     1.51707655    -0.02159985
C      0.05669330     0.00151657     0.02140147
O      0.71951227    -0.39476088    -1.17447513
C      0.85441316    -1.80353982    -1.26319657
C      1.88174751    -2.34152590    -0.26055013
C      1.71792095    -1.69129444     1.11227109
C      2.28993794    -0.31262163     1.35002754
C      0.79881067    -0.49424374     1.25235939
H      0.89460633     1.99632278    -0.02222117
H     -0.62391125     1.82160286    -0.92511840
H     -0.64527302     1.87162799     0.85126641
H     -0.95074273    -0.45436233     0.02508107
H     -0.12602470    -2.27812563    -1.08986795
H      1.15483050    -2.02275574    -2.29218604
H      1.76120599    -3.42765314    -0.18035190
H      2.89420412    -2.16567512    -0.64217995
H      1.75245689    -2.37194591     1.95689049
H      2.72323188    -0.08685889     2.31812750
H      2.78818459     0.15818926     0.50830166
H      0.22830786    -0.41422499     2.17359040
      19
Molecule      18723 -1789.49887323   CC1OCCC2NC12
C      0.00864561     1.52168322    -0.01122280
C      0.04499895    -0.00015874     0.01564802
O      0.65868587    -0.42523736    -1.19270363
C      0.84220997    -1.82702520    -1.25646102
C      1.92328806    -2.30013246    -0.27871080
C      1.69869275    -1.69351738     1.09914947
N      2.21881017    -0.32449382     1.29073144
C      0.76665593    -0.54062657     1.24088925
H      1.02922852     1.91224918     0.00437706
H     -0.49073129     1.87194936    -0.91839020
H     -0.53218779     1.91018957     0.85758413
H     -0.98710474    -0.39752225     0.04802295
H     -0.11024899    -2.34118397    -1.03986472
H      1.11785828    -2.05608685    -2.29005094
H      1.90582658    -3.39426645    -0.22005264
H      2.91079828    -2.00188441    -0.64460996
H      1.77955822    -2.37324375     1.94407670
H      2.51921684    -0.19513282     2.25303016
H      0.20150976    -0.45125206     2.16739473
      18
Molecule      18724 -1727.85799058   CC1OCCC2OC12
C      0.02048223     1.51567613    -0.00365877
C      0.04050423    -0.00755740     0.01291497
O      0.64745570    -0.43144765    -1.19755595
C      0.84000483    -1.83184200    -1.26298619
C      1.91635670    -2.30030731    -0.27767525
C      1.69015790    -1.68765726     1.09318923
O      2.17367510    -0.34926864     1.27424450
C      0.76326770    -0.55263423     1.23342635
H      1.04459796     1.89721625     0.00817133
H     -0.47933383     1.87460542    -0.90679833
H     -0.51124152     1.90482889     0.86989686
H     -0.99509667    -0.39493201     0.05614372
H     -0.10975737    -2.35339091    -1.05387715
H      1.12407717    -2.05672995    -2.29488516
H      1.90133361    -3.39367073    -0.20732313
H      2.90964136    -2.00659230    -0.63326524
H      1.86128352    -2.33182763     1.95534545
H      0.24674226    -0.39346876     2.18171864
      19
Molecule      18725 -1783.43399421   CC1OCCN2CC12
C     -0.11505678     1.52005748    -0.03080248
C      0.06379029     0.00904229     0.01414798
O      0.75726185    -0.38773091    -1.16079202
C      0.93579866    -1.79395834    -1.18452608
C      1.93886494    -2.23761594    -0.11898580
N      1.71252746    -1.61180683     1.19674615
C      2.26407184    -0.26735118     1.38051370
C      0.79760888    -0.46037156     1.26210557
H      0.85687918     2.02096495    -0.03963724
H     -0.66365737     1.80925977    -0.93143870
H     -0.67516864     1.86469500     0.84381644
H     -0.93207060    -0.47052129     0.00830649
H     -0.03503791    -2.29259362    -1.02804942
H      1.29157611    -2.05783848    -2.18493629
H      1.87724518    -3.32604078     0.00388493
H      2.95744785    -2.00788351    -0.45182325
H      2.72395930    -0.07471048     2.34662203
H      2.76943471     0.18720755     0.53037833
H      0.18885414    -0.43693758     2.16541169
      18
Molecule      18726 -1725.71692827   CC1OCOC2CC12
C     -0.03969179     1.52774335    -0.05690559
C      0.03915541     0.01039665     0.01125617
O      0.66301212    -0.44328689    -1.19336378
C      0.89173128    -1.82429799    -1.15968117
O      1.92246261    -2.17461212    -0.26954105
C      1.70985488    -1.69327440     1.03152067
C      2.28150462    -0.34197859     1.36966899
C      0.78453279    -0.51673716     1.22781371
H      0.96286708     1.96315597    -0.07782375
H     -0.57311205     1.83836392    -0.95955655
H     -0.57073007     1.92003948     0.81569572
H     -0.98374697    -0.40461817     0.04167210
H     -0.04241475    -2.35140914    -0.89194057
H      1.22647959    -2.12723591    -2.15371994
H      1.73572120    -2.48392263     1.77668168
H      2.69025634    -0.17368908     2.35977182
H      2.80688279     0.15260138     0.56014749
H      0.20129517    -0.50439459     2.14382752
      19
Molecule      18727 -1776.84200724   CN1CCOC2CC12
C      0.06424809     1.40410871    -0.07806928
N     -0.06074644    -0.02832838     0.09332796
C     -1.41896123    -0.54253341     0.00671763
C     -1.35674983    -2.06510432    -0.03803367
O     -0.79946433    -2.61705595     1.14757881
C      0.27230592    -1.91935872     1.70703939
C      1.60475624    -1.70209557     1.02980633
C      0.64248149    -0.53711974     1.24661031
H      1.12281672     1.67991509    -0.11765312
H     -0.39907294     1.70427897    -1.02378982
H     -0.40940920     1.99064095     0.73254850
H     -2.06176381    -0.22013760     0.84830603
H     -1.87664412    -0.17763715    -0.91985857
H     -2.35844321    -2.49651193    -0.12420885
H     -0.77051495    -2.36920144    -0.91835676
H      0.30019348    -2.11136637     2.77494111
H      2.49999477    -1.78611625     1.63737864
H      1.71440772    -2.01368062    -0.00255939
H      0.87786585     0.19987169     2.01477335
      20
Molecule      18728 -1914.09338834   OC1CCCC2CC12
O     -0.06300045     1.43684451    -0.00919352
C     -0.00804776     0.01188953     0.02617947
C      0.81782062    -0.50418463     1.21234191
C      0.69709079    -2.02678620     1.33518757
C     -0.74119100    -2.44594704     1.68225684
C     -1.79995690    -1.72674977     0.84324997
C     -2.29708269    -0.36229020     1.25522696
C     -1.43193620    -0.49778383     0.03072336
H      0.84159891     1.76214676    -0.06823072
H      0.47136039    -0.36116346    -0.89593174
H      1.86553732    -0.20985980     1.07045241
H      0.47725135    -0.01408576     2.13296318
H      0.99214329    -2.48405977     0.38105588
H      1.39115419    -2.40968711     2.09122906
H     -0.84595406    -3.52749704     1.54718228
H     -0.92343115    -2.25498295     2.74759239
H     -2.54097539    -2.37787306     0.38998009
H     -3.34495988    -0.12178148     1.11326056
H     -1.85928352     0.08476019     2.14187798
H     -1.93735846    -0.37498963    -0.92244137
      19
Molecule      18729 -1794.19327157   OC1CCCC2NC12
O      0.04055467     1.39296969    -0.10979687
C      0.03797982    -0.02737080    -0.03404686
C      0.85397794    -0.53934660     1.16184762
C      0.69751927    -2.05544484     1.33101033
C     -0.74880639    -2.43554299     1.69187592
C     -1.77833906    -1.69490281     0.84732782
N     -2.09782700    -0.30882335     1.25261913
C     -1.38627096    -0.54911479    -0.01826556
H     -0.49371363     1.69520662     0.63513938
H      0.51802637    -0.36437916    -0.96166189
H      1.90203342    -0.26148078     1.01384980
H      0.50726236    -0.02815354     2.06812387
H      0.98083559    -2.55229197     0.39297910
H      1.38338503    -2.43008892     2.09814975
H     -0.89043061    -3.51470351     1.56822056
H     -0.94099816    -2.21010132     2.74730738
H     -2.61720586    -2.29392263     0.49929183
H     -3.07803332    -0.10943323     1.07391273
H     -1.93945089    -0.38774706    -0.94112101
      18
Molecule      18730 -1732.14011520   OC1CCCC2OC12
O      0.05851664     1.38962470    -0.13858894
C      0.03854405    -0.02803994    -0.02688630
C      0.84268571    -0.52767990     1.18034458
C      0.69865614    -2.04551596     1.34556282
C     -0.75230121    -2.45092266     1.65882669
C     -1.77409532    -1.68778207     0.83330131
O     -2.06421871    -0.34549440     1.25514846
C     -1.38859060    -0.53446163     0.00219774
H     -0.44356163     1.73435215     0.60946737
H      0.50920578    -0.39156189    -0.94985308
H      1.88992325    -0.24105742     1.04640488
H      0.47740445    -0.01868915     2.08061516
H      1.01864836    -2.53669645     0.41675468
H      1.36577496    -2.41148454     2.13276362
H     -0.88834580    -3.52478244     1.49000525
H     -0.97762339    -2.27098221     2.71716987
H     -2.66665838    -2.24276282     0.54306382
H     -1.98835126    -0.27799709    -0.87162317
      19
Molecule      18731 -1784.15688512   OC1CCCN2CC12
O     -0.05058298     1.44457844    -0.01661374
C     -0.00055923     0.02184458     0.03139290
C      0.79473695    -0.50629940     1.22988744
C      0.57863593    -2.01637910     1.35922923
C     -0.88871190    -2.32547853     1.67707589
N     -1.86507509    -1.63733998     0.81042807
C     -2.30483675    -0.30377969     1.21106637
C     -1.43518479    -0.47198478     0.01973754
H      0.84939473     1.76639981    -0.13607801
H      0.48322573    -0.36289676    -0.88263339
H      1.85679257    -0.27000631     1.09119015
H      0.47214479     0.01102839     2.14142210
H      0.86337395    -2.50491402     0.41789000
H      1.21732874    -2.44465602     2.13920035
H     -1.06694510    -3.40264219     1.58079377
H     -1.09629406    -2.06551711     2.72328546
H     -3.36555835    -0.09742776     1.09059828
H     -1.85970600     0.13983577     2.09993605
H     -1.90295362    -0.42097530    -0.96162360
      18
Molecule      18732 -1722.51411994   OC1CCOC2CC12
O     -0.07812835     1.45880811     0.08116682
C      0.00002625     0.03784650     0.04082618
C      0.83836428    -0.53825338     1.19242034
C      0.57591452    -2.03665572     1.33162611
O     -0.76711157    -2.27713328     1.72194089
C     -1.73364392    -1.73022747     0.86858255
C     -2.31983422    -0.39561836     1.23745595
C     -1.40896744    -0.51288461     0.03379062
H      0.81946614     1.80426704     0.02788979
H      0.47275501    -0.28174783    -0.90362037
H      1.90370951    -0.35167902     1.00793874
H      0.57250792    -0.03633922     2.12941384
H      0.80678165    -2.55413206     0.38531642
H      1.19632048    -2.47962477     2.11560790
H     -2.38318678    -2.48941941     0.43874296
H     -3.37368304    -0.21129085     1.06100799
H     -1.92026378     0.07095441     2.13040014
H     -1.89953029    -0.45331599    -0.93274223
      18
Molecule      18733 -1721.76487363   OC1COCC2CC12
O     -0.04735463     1.42924026     0.03961620
C     -0.00843791     0.00511858     0.02739259
C      0.78455831    -0.53674589     1.22757548
O      0.67336778    -1.94125796     1.31572539
C     -0.63091943    -2.34146345     1.71122528
C     -1.75073456    -1.72337437     0.87511199
C     -2.30519641    -0.36671876     1.23434458
C     -1.42679910    -0.51369054     0.02101846
H      0.84586439     1.75199664    -0.11989345
H      0.48588888    -0.35734002    -0.88718385
H      1.84976292    -0.31013117     1.10794579
H      0.44025906    -0.04379420     2.15215408
H     -0.64479493    -3.42991407     1.60958387
H     -0.77598919    -2.10405956     2.77846308
H     -2.44914239    -2.43828625     0.45262556
H     -3.36094784    -0.17859908     1.07445420
H     -1.89465895     0.13183011     2.10659904
H     -1.92080732    -0.44642573    -0.94309581
      17
Molecule      18734 -1602.55062471   OC1COCC2NC12
O      0.11024820     1.36519993    -0.16078440
C      0.04103011    -0.03623406     0.00284479
C      0.76363625    -0.49742057     1.27525360
O      0.01234656    -0.20769531     2.44312536
C     -1.14231376    -1.01276556     2.55090273
C     -2.02114938    -0.94167657     1.31870075
N     -2.29706842     0.40295031     0.79645659
C     -1.41955999    -0.50351614     0.02981118
H     -0.58881387     1.71509661     0.41113886
H      0.54983181    -0.47918560    -0.86150677
H      0.97917006    -1.57883406     1.21533125
H      1.70722378     0.04559765     1.37093056
H     -0.86287704    -2.06819555     2.71956071
H     -1.68443451    -0.65927462     3.43394984
H     -2.82298902    -1.67725766     1.28573459
H     -3.22024005     0.44851802     0.37621795
H     -1.81571695    -0.92012465    -0.89183767
      16
Molecule      18735 -1536.77382715   OC1COCC2OC12
O     -0.05219015     1.40670604    -0.04226136
C      0.00212078    -0.00893887     0.03692845
C      0.72531440    -0.49202357     1.30237881
O      0.67131182    -1.90519729     1.38770697
C     -0.63222670    -2.39741992     1.64796246
C     -1.72285018    -1.72812230     0.82872382
O     -2.12886406    -0.42647184     1.26722714
C     -1.41504447    -0.52972671     0.03292640
H      0.84431545     1.73497942    -0.16488406
H      0.51039397    -0.43773766    -0.84228169
H      1.78596631    -0.22369316     1.26239074
H      0.27060512    -0.00998240     2.17883546
H     -0.60170501    -3.46703083     1.41763495
H     -0.88265873    -2.28495741     2.71546290
H     -2.54761712    -2.37108863     0.52125169
H     -2.00395930    -0.29731050    -0.85359640
      18
Molecule      18736 -1782.99975766   CC1CC2CC(=O)C12
C      0.27889030     1.58195239    -0.13649556
C      0.04814996     0.08639435     0.02545472
C      0.76026868    -0.90540110    -0.94851984
C      1.30954797    -1.72197091     0.25312383
C      2.74377129    -1.32397321     0.69363015
C      2.12297474    -0.22223148     1.57628599
O      2.58372035     0.63608298     2.27305791
C      0.69042690    -0.66089938     1.24401658
H      1.34516888     1.82883757    -0.14562246
H     -0.15697355     1.93929996    -1.07602804
H     -0.18041443     2.14505758     0.68281885
H     -1.02746053    -0.11553042     0.03275802
H      0.08100451    -1.45319038    -1.60529371
H      1.53936200    -0.45304250    -1.57091239
H      1.05865465    -2.78040720     0.29680826
H      3.23210826    -2.08179289     1.31734846
H      3.45218894    -1.00376330    -0.07634678
H      0.04386526    -0.88263428     2.09487478
      17
Molecule      18737 -1668.80872204   CC1CC2CC(=O)N12
C     -0.30238954     1.54593221     0.00714902
C      0.01207452     0.06328686    -0.00732151
C      1.13978898    -0.47758917    -0.94340707
C      1.72862632    -1.21909498     0.28733118
C      2.90868422    -0.59000791     1.05974865
C      1.81346143     0.25253549     1.75912760
O      1.79675276     1.22290840     2.46029585
N      0.75420177    -0.50173588     1.18522467
H      0.60074203     2.15226016     0.11526048
H     -0.79561588     1.82354191    -0.93048805
H     -0.97372067     1.79525461     0.83388502
H     -0.91178160    -0.51174251    -0.12647584
H      0.81833750    -1.10357544    -1.77801151
H      1.79267699     0.31367554    -1.32512794
H      1.66220500    -2.30846840     0.27384545
H      3.45792976    -1.27280630     1.71307070
H      3.62130986     0.00547500     0.48444297
      17
Molecule      18738 -1678.22701166   CC1CC2NC(=O)C12
C     -0.17159470     1.57217056     0.01118551
C      0.04072799     0.06475860     0.00264788
C      1.14666918    -0.54231817    -0.92131119
C      1.77977842    -1.26112579     0.30354066
N      2.79390797    -0.48698655     1.02192748
C      1.89425026     0.19269590     1.82652143
O      2.03263061     1.08817518     2.61601549
C      0.71256148    -0.61291651     1.24617645
H      0.75700133     2.11035032     0.22391583
H     -0.54657006     1.91288672    -0.96014189
H     -0.90070027     1.86358181     0.77433555
H     -0.91266675    -0.43523650    -0.19244155
H      0.75938730    -1.21976788    -1.68594852
H      1.81064125     0.18173045    -1.40156866
H      1.97377043    -2.33239311     0.24531169
H      3.71519554    -0.19431650     0.72278008
H      0.08561923    -1.16222354     1.94609995
      17
Molecule      18739 -1664.00011697   CC1CC2OC(=N)C12
C     -0.50555189     1.47470899     0.05542592
C      0.01687534     0.04779720    -0.00272884
C      1.32571489    -0.24926774    -0.81088868
C      1.94825863    -0.89129821     0.44374660
O      2.70993431     0.07866538     1.23122271
C      1.60607756     0.36113926     2.02068194
N      1.48950211     1.13199265     3.00335986
C      0.67931203    -0.57221583     1.27892380
H      0.26474246     2.17027444     0.40152333
H     -0.83853753     1.80207827    -0.93549287
H     -1.35508004     1.55689279     0.74115729
H     -0.78078758    -0.62304154    -0.33480294
H      1.18611835    -0.93788805    -1.64749066
H      1.87857283     0.62608679    -1.16005805
H      2.46007691    -1.85139152     0.39256170
H      2.37203184     1.60325090     3.21116746
H      0.10476623    -1.28177492     1.87064648
      16
Molecule      18740 -1615.04935832   CC1CC2OC(=O)C12
C     -0.48430690     1.47654262     0.06228136
C      0.01451391     0.04073040    -0.00324546
C      1.30683869    -0.27725090    -0.82941350
C      1.94648376    -0.90515738     0.42356264
O      2.71629562     0.07810664     1.18877471
C      1.63365875     0.37135025     1.99245410
O      1.59582393     1.14078024     2.89779346
C      0.69100063    -0.58487112     1.27004657
H      0.30488149     2.16413001     0.38212887
H     -0.83713248     1.80431370    -0.92134839
H     -1.31582914     1.57485458     0.76776911
H     -0.79900546    -0.61820916    -0.31893848
H      1.14492487    -0.98103862    -1.64879228
H      1.85861362     0.58697803    -1.20615975
H      2.46245169    -1.86244667     0.38105188
H      0.12382920    -1.28531185     1.87955970
      17
Molecule      18741 -1653.07266708   CC1CN2CC(=O)C12
C      0.21657087     1.58947146    -0.15657012
C      0.02157312     0.09208476     0.03360741
C      0.78354446    -0.89901823    -0.89103150
N      1.28768390    -1.69251644     0.28110127
C      2.69236185    -1.33501947     0.64909854
C      2.16647438    -0.20421616     1.55697533
O      2.66046590     0.63824105     2.24511520
C      0.72728817    -0.63089595     1.21492839
H      1.27627737     1.86239590    -0.16914413
H     -0.22714480     1.91713240    -1.10291532
H     -0.26047195     2.15615135     0.64970596
H     -1.04668799    -0.14111467     0.05441850
H      0.16435975    -1.49634799    -1.56538972
H      1.58540684    -0.43443252    -1.47908630
H      3.19148176    -2.13540686     1.20764494
H      3.34074744    -1.03286579    -0.18107734
H      0.11524109    -0.94565839     2.06552597
      16
Molecule      18742 -1597.03920905   CC1OC2CC(=O)C12
C      0.20926755     1.51635201    -0.18825484
C      0.03720148     0.03689039     0.08173123
O      0.78225134    -0.81503067    -0.82981801
C      1.34123056    -1.58327136     0.25148759
C      2.76942195    -1.11852156     0.62181133
C      2.12790782    -0.11780632     1.60873232
O      2.56537388     0.70722521     2.35588777
C      0.70693444    -0.63249764     1.31406801
H      1.25792034     1.81822316    -0.12582558
H     -0.16146343     1.75646232    -1.18964926
H     -0.36320766     2.10249834     0.53820778
H     -1.02717839    -0.23220951     0.04050887
H      1.14053135    -2.65261612     0.16906563
H      3.35504905    -1.87509762     1.15726711
H      3.37044876    -0.70388808    -0.19071643
H      0.07667987    -0.91200587     2.15715366
      17
Molecule      18743 -1653.39081438   CN1CC2CC(=O)C12
C      0.11812445     1.55609191    -0.12820315
N      0.12927736     0.11658066     0.02778528
C      0.89563523    -0.74830306    -0.89457974
C      1.40412442    -1.58545542     0.30524465
C      2.79823046    -1.14185582     0.81515209
C      2.10914045    -0.01233972     1.60773589
O      2.50751141     0.93816122     2.21770870
C      0.69574493    -0.52600293     1.22659202
H      1.11988815     2.01818426    -0.13441643
H     -0.38276799     1.81084246    -1.06843863
H     -0.45288193     2.00553754     0.69051398
H      0.25716635    -1.26673567    -1.61911600
H      1.70298739    -0.24261439    -1.44683538
H      1.16350776    -2.64543848     0.32868017
H      3.25076569    -1.86431338     1.50436479
H      3.55006541    -0.84865783     0.07616190
H     -0.01312013    -0.72090698     2.03750203
      16
Molecule      18744 -1548.07150763   CN1CC2NC(=O)C12
C     -0.28534711     1.48454195    -0.04252344
N      0.10530206     0.08927658    -0.00484698
C      1.19469924    -0.41507611    -0.86733114
C      1.79456736    -1.17393005     0.34679361
N      2.78631066    -0.41212503     1.10441291
C      1.86045394     0.32201916     1.83288794
O      1.97311953     1.26771422     2.56512506
C      0.68905117    -0.49766540     1.21504423
H      0.54218444     2.18781423     0.14963804
H     -0.71206726     1.71238000    -1.02494569
H     -1.05906862     1.66385291     0.71075323
H      0.82799550    -1.03816060    -1.69084367
H      1.87282442     0.34964036    -1.27296780
H      1.96475148    -2.24711346     0.28340583
H      3.71472533    -0.12729780     0.81761491
H     -0.00796221    -0.99620896     1.89107865
      16
Molecule      18745 -1530.77671916   CN1CC2OC(=N)C12
C     -0.03260275     1.54060283     0.07876260
N      0.10266061     0.10209870     0.12762786
C     -1.12288743    -0.71220005     0.30534390
C     -0.42063279    -1.52987722     1.40036279
O      0.47741413    -2.56525314     0.89968429
C      1.57271840    -1.70664495     0.93640733
N      2.78492898    -1.92202972     0.71682740
C      0.73473271    -0.50362796     1.32935800
H      0.95865215     2.00307331     0.04630709
H     -0.56285560     1.82482028    -0.83603779
H     -0.58602431     1.96506192     0.93842640
H     -1.96518492    -0.13970367     0.72444351
H     -1.45695471    -1.25199818    -0.58617132
H     -0.96057109    -1.86025993     2.28510079
H      2.95175545    -2.89325678     0.44723102
H      1.07038768     0.16757685     2.12037196
      15
Molecule      18746 -1481.38293881   CN1CC2OC(=O)C12
C     -0.04746721     1.55334085     0.08053893
N      0.09469577     0.11520529     0.13784583
C     -1.12550650    -0.70808331     0.31424250
C     -0.41809192    -1.51945380     1.41220613
O      0.48268352    -2.55161121     0.90944778
C      1.57280655    -1.69581195     0.91520813
O      2.69634868    -1.95463040     0.64022654
C      0.72416362    -0.48515214     1.34102718
H      0.94121410     2.02093623     0.04731904
H     -0.57663330     1.82825530    -0.83737439
H     -0.60508274     1.97806427     0.93669410
H     -1.97010865    -0.13956016     0.73227599
H     -1.45423476    -1.25143144    -0.57662464
H     -0.95230729    -1.85294097     2.29817675
H      1.06808188     0.18155689     2.13264835
      16
Molecule      18747 -1595.54008892   OC1CC2CC(=O)C12
O     -0.13276655     1.44431312     0.45896520
C     -0.00007022     0.09483784     0.08435900
C      0.45797143    -0.93214745     1.16854399
C     -0.88544215    -1.69215326     1.02127969
C     -1.98985400    -1.22266189     2.00760771
C     -2.42728397    -0.17318753     0.96474533
O     -3.32152517     0.61752203     0.91833159
C     -1.36644996    -0.63129999    -0.04959503
H      0.74571256     1.83430891     0.51347793
H      0.58541119    -0.00610776    -0.83944169
H      1.34226064    -1.50742181     0.88394793
H      0.62684629    -0.49043672     2.15481939
H     -0.84196839    -2.75791500     0.80545990
H     -2.78275881    -1.95944135     2.17742632
H     -1.66419999    -0.83740360     2.97830284
H     -1.72114426    -0.84677637    -1.05814016
      15
Molecule      18748 -1490.00178137   OC1CC2NC(=O)C12
O     -0.03282606     1.43791249    -0.11540708
C      0.01262326     0.04107760     0.01998693
C      0.26689827    -0.56569462     1.44012123
C     -1.11603697    -1.27038312     1.36917079
N     -2.23740228    -0.48454031     1.88207773
C     -2.48882924     0.18766595     0.69523521
O     -3.26856120     1.04949482     0.40519077
C     -1.39005259    -0.62526538    -0.03204306
H      0.86733029     1.77759048    -0.08509251
H      0.68005941    -0.41191242    -0.72550345
H      1.12025146    -1.24712327     1.48085296
H      0.35224325     0.17260229     2.24069985
H     -1.17289589    -2.34141024     1.56319685
H     -2.44080654    -0.19090892     2.82840352
H     -1.67635961    -1.16967096    -0.92921803
      15
Molecule      18749 -1478.34202793   OC1CC2OC(=N)C12
O      0.21767755     1.24937906    -0.53845760
C      0.03716246    -0.03110648    -0.01464595
C      0.07650607    -0.26628089     1.54011103
C     -1.30858071    -0.93926728     1.46265967
O     -2.37949367     0.03470664     1.70509097
C     -2.44290938     0.34506238     0.36308455
N     -3.09732674     1.23240442    -0.24104121
C     -1.39601961    -0.65603954    -0.06157338
H     -0.61421984     1.73504286    -0.46263087
H      0.75709953    -0.68338033    -0.51641483
H      0.88694763    -0.92387773     1.86183303
H      0.08282921     0.64039941     2.14813253
H     -1.51076474    -1.88940451     1.95236124
H     -3.68125226     1.76886181     0.40382649
H     -1.65240705    -1.36453495    -0.84565951
      14
Molecule      18750 -1428.35587864   OC1CC2OC(=O)C12
O      0.29274510     1.22128501    -0.54003607
C      0.05233868    -0.04978302    -0.01863341
C      0.11383448    -0.30819989     1.52800732
C     -1.29710103    -0.92345645     1.46709925
O     -2.31840547     0.09533615     1.73624778
C     -2.43837437     0.39298602     0.39832843
O     -3.11780783     1.23492150    -0.09707654
C     -1.40544355    -0.63327291    -0.05097445
H     -0.38991788     1.82998297    -0.23469257
H      0.73122022    -0.72237511    -0.54783989
H      0.90555019    -1.00006352     1.82252466
H      0.16739244     0.58620478     2.15211170
H     -1.53494356    -1.86608966     1.95387818
H     -1.68855695    -1.32855836    -0.83777950
      15
Molecule      18751 -1466.18340445   OC1CN2CC(=O)C12
O      0.03847552     1.37513532     0.64087957
C      0.03504878     0.08094599     0.08929974
C      0.40907392    -0.99091515     1.13694473
N     -0.91773221    -1.68035404     1.00572608
C     -1.93352933    -1.17236718     1.98531725
C     -2.41794161    -0.13889268     0.95252721
O     -3.28713522     0.67775490     0.89989393
C     -1.34516512    -0.64138134    -0.02219323
H     -0.35810062     1.98446265     0.00838590
H      0.61813213     0.03338702    -0.83931910
H      1.23453873    -1.64681359     0.84966353
H      0.60999155    -0.57262354     2.12800514
H     -2.68497593    -1.92794709     2.24036240
H     -1.52687204    -0.75378843     2.91280469
H     -1.67468094    -0.97632424    -1.00935811
      22
Molecule      18752 -2078.07479029   CC1CC2CC(C)C12
C      0.38760194     1.48502362    -0.41722773
C      0.02282496     0.05479592    -0.03513446
C      0.47696362    -1.09061538    -0.99825654
C      1.18897419    -1.79780152     0.17708695
C      2.65310807    -1.32979041     0.42620897
C      2.16334970    -0.44956058     1.61481934
C      2.76566391     0.92881647     1.85802260
C      0.68913846    -0.69109734     1.17642495
H      1.43672429     1.57883299    -0.71211968
H     -0.21661192     1.80994229    -1.27241054
H      0.20394000     2.18657668     0.40361748
H     -1.06249378     0.01310951     0.10616093
H     -0.35547962    -1.65514004    -1.42732832
H      1.13564873    -0.78379063    -1.81823761
H      0.99260422    -2.85987312     0.32962437
H      3.37663369    -2.10857634     0.68118473
H      3.06095856    -0.75310889    -0.41138035
H      2.29100919    -1.03468786     2.53445229
H      2.78489879     1.54388011     0.95560167
H      2.20533165     1.47758279     2.62374289
H      3.79894579     0.83498387     2.21217263
H     -0.00688393    -0.89740489     1.99295282
      20
Molecule      18753 -1893.93715668   CC1CC2CC(O)C12
C      0.53442849     1.48245549    -0.41877059
C      0.07912740     0.08060033    -0.01815166
C      0.53125808    -1.10927386    -0.92710369
C      1.25588453    -1.75455223     0.27465824
C      2.69562094    -1.21352411     0.52195627
C      2.14271149    -0.34175976     1.68762767
O      2.61441107     0.96349992     1.91153447
C      0.69062673    -0.63887237     1.23400255
H      1.59615602     1.51133478    -0.69322652
H     -0.01721458     1.82245473    -1.30242515
H      0.36243882     2.21054053     0.38085903
H     -1.01033570     0.09935102     0.08191541
H     -0.30821179    -1.70004021    -1.30354374
H      1.17105954    -0.84837282    -1.77733157
H      1.10780578    -2.81886379     0.45669205
H      3.45923177    -1.94411283     0.79906562
H      3.08026776    -0.62596501    -0.31909862
H      2.30854799    -0.86460305     2.63558003
H      2.52483191     1.46205004     1.09491001
H     -0.02828859    -0.83378251     2.03203131
      20
Molecule      18754 -1893.84993287   CC1CC2OC(C)C12
C     -1.01063146     1.08938942    -0.03965958
C     -0.14517634    -0.16372634     0.00575199
C      1.18128880    -0.23858730    -0.81966406
C      1.88464779    -0.87325639     0.40593120
O      2.65723034     0.07663848     1.16192972
C      1.55861415     0.29885783     2.08858168
C      1.29192486     1.76961927     2.34383934
C      0.62082924    -0.63770889     1.28039402
H     -0.43536049     2.00360744     0.12131565
H     -1.49568151     1.17777747    -1.01843473
H     -1.80234453     1.05350993     0.71725177
H     -0.77372247    -1.01256403    -0.28863975
H      1.13303798    -0.85022748    -1.72444211
H      1.62239829     0.73021062    -1.06825537
H      2.39578681    -1.83173026     0.28219678
H      1.79660777    -0.18439847     3.04885269
H      0.39332167     1.90054612     2.95611880
H      2.13740086     2.20555929     2.88628210
H      1.17101245     2.32727272     1.41374663
H      0.13002051    -1.41053289     1.87294719
      19
Molecule      18755 -1764.83963363   CC1CN2CC(O)C12
C      0.26512773     1.55016592    -0.36033230
C      0.03174240     0.09442093     0.02294595
C      0.62730333    -1.02532992    -0.87699948
N      1.22672727    -1.72816917     0.30316042
C      2.65596770    -1.34667630     0.52935901
C      2.24402511    -0.26823231     1.57147280
O      2.65356605     1.06548249     1.36811845
C      0.77500661    -0.58871891     1.20694971
H      1.32099878     1.75678031    -0.53962836
H     -0.29993435     1.79019126    -1.26848885
H     -0.07237665     2.22743937     0.43111986
H     -1.04279098    -0.06389279     0.16207849
H     -0.10076072    -1.64558835    -1.40932819
H      1.37544919    -0.67723078    -1.60027221
H      3.25979867    -2.17533614     0.91358740
H      3.14939065    -0.92673167    -0.35517242
H      2.46514841    -0.58429944     2.60028592
H      3.56476514     1.14919402     1.66645563
H      0.14345425    -0.84900945     2.06184717
      18
Molecule      18756 -1708.92979496   CC1OC2CC(O)C12
C      0.24559359     1.43967931    -0.43523558
C      0.03655367     0.02667509     0.08338055
O      0.52443561    -0.98850249    -0.83546324
C      1.27597984    -1.63632280     0.20854336
C      2.74507160    -1.14797548     0.27044204
C      2.34810973    -0.19987224     1.44920149
O      2.78542134     1.13335210     1.49045532
C      0.84821606    -0.57097570     1.26011058
H      1.26389306     1.58614669    -0.80872829
H     -0.42730496     1.63096645    -1.27709831
H      0.03707152     2.17793554     0.34536910
H     -1.03769097    -0.12780885     0.25993026
H      1.07199891    -2.70688851     0.27729058
H      3.50468872    -1.89413432     0.51594581
H      3.03294554    -0.63627645    -0.65178632
H      2.68450167    -0.63328050     2.39613794
H      2.58415329     1.54902911     0.64756678
H      0.27675864    -0.77839693     2.16455199
      19
Molecule      18757 -1768.65614622   CC1OC2CN(C)C12
C      0.22126249     1.53929620    -0.11736365
C      0.04226129     0.04882466     0.04983203
O      0.86608741    -0.73850812    -0.86563785
C      1.33520836    -1.58662242     0.19713016
C      2.69317513    -1.17159674     0.79311189
N      2.00727660    -0.15015643     1.62341130
C      2.35878444    -0.06409284     3.02211143
C      0.67456903    -0.67945655     1.25951779
H      1.24549657     1.82424088     0.13205216
H      0.00641699     1.82958359    -1.15047682
H     -0.46899132     2.08179642     0.53842875
H     -1.01190322    -0.23873712    -0.07856713
H      1.13441010    -2.64502364     0.01988421
H      3.13951433    -1.98272883     1.39061600
H      3.43943069    -0.77623045     0.09637664
H      3.39099600     0.28866449     3.12086250
H      1.71075256     0.66076301     3.52586326
H      2.27888969    -1.02816389     3.56116184
H      0.03789456    -1.00732599     2.08484260
      18
Molecule      18758 -1711.91736754   OC1CC2CC(O)C12
O      0.48415207     0.79774060    -0.96865421
C      0.06499830    -0.22045203    -0.10863575
C      0.11783907    -0.03602737     1.44202738
C     -1.28065912    -0.71120037     1.55744840
C     -2.44648076     0.28531527     1.73737900
C     -2.46474052     0.52665585     0.19689692
O     -1.98286502     1.79026788    -0.24896268
C     -1.43189574    -0.61939403    -0.00976903
H     -0.14792894     1.51995765    -0.85961424
H      0.63994751    -1.11102450    -0.38555776
H      0.94498039    -0.53917582     1.94815702
H      0.11316681     1.01458193     1.74678951
H     -1.32358377    -1.65550761     2.09889287
H     -3.37034740    -0.18449600     2.08718612
H     -2.24340278     1.16600585     2.35598110
H     -3.43696813     0.31710138    -0.26678445
H     -2.56276323     2.47847061     0.09110985
H     -1.77904585    -1.43485652    -0.64555764
      17
Molecule      18759 -1582.47094921   OC1CN2CC(O)C12
O      0.34953706     1.05488473    -0.82781275
C      0.05917086    -0.13896492    -0.15714269
C      0.16647893    -0.20149112     1.39565849
N     -1.21090063    -0.78692171     1.51328586
C     -2.24491504     0.26065860     1.78819784
C     -2.50433266     0.48728291     0.28375003
O     -2.24049818     1.82771220    -0.12055199
C     -1.41791943    -0.59379470     0.01569705
H     -0.29011127     1.70815999    -0.51149671
H      0.65763073    -0.91625010    -0.64031368
H      0.94012443    -0.86432126     1.79421960
H      0.27263405     0.78323702     1.86606035
H     -3.09881076    -0.13720760     2.34402662
H     -1.86698049     1.14795087     2.30675584
H     -3.50436134     0.18713369    -0.04999618
H     -2.48005615     1.91423850    -1.05000964
H     -1.74442190    -1.45979825    -0.56746616
      20
Molecule      18760 -1939.93360076   C1CC23CCC2CC13
C     -0.03875517     1.50325054     0.04236188
C      1.51987096     1.58145244    -0.01032078
C      1.57775907     0.05947425     0.14072584
C      2.58592148    -0.98015979    -0.35458018
C      2.24448405    -1.86637576     0.88486903
C      1.40746722    -0.70296033     1.50464218
C     -0.12731809    -0.80589257     1.30047292
C      0.02159032    -0.05438941    -0.04895230
H     -0.47796185     1.86944950     0.97490546
H     -0.55053306     1.99392671    -0.78853488
H      1.87995294     1.91476038    -0.98980898
H      2.02417427     2.17758924     0.75699138
H      2.41307916    -1.40802001    -1.34731856
H      3.61572643    -0.60803363    -0.32024914
H      1.65156129    -2.75621995     0.65408073
H      3.10777299    -2.17884657     1.47661360
H      1.78028732    -0.30828758     2.45254867
H     -0.49980575    -1.83292821     1.22843769
H     -0.73687039    -0.27717507     2.04050224
H     -0.43443962    -0.49143984    -0.94019301
      18
Molecule      18761 -1753.80676214   C1CC23CCC2OC13
C     -0.04371404     1.48467728     0.07296363
C      1.51519068     1.60303498    -0.02065896
C      1.61156831     0.08055358     0.11951359
C      2.60783650    -0.99094049    -0.33462153
C      2.17531096    -1.87060755     0.88688054
C      1.35183391    -0.67678237     1.45108126
O     -0.07242641    -0.76339492     1.23160304
C      0.07120291    -0.06425418    -0.02329039
H     -0.47198309     1.80168030     1.02593236
H     -0.59352076     1.96244144    -0.74116534
H      1.84180410     1.95266072    -1.00518393
H      2.02297498     2.20288187     0.74010768
H      2.46274141    -1.40899896    -1.33492203
H      3.64674867    -0.65624697    -0.25188451
H      1.53827441    -2.72149999     0.63743925
H      2.99452087    -2.21335655     1.52309624
H      1.60518802    -0.31143988     2.45069179
H     -0.44727673    -0.56248247    -0.84781022
      18
Molecule      18762 -1751.13419931   C1CC23COC2CC13
C     -0.03400931     1.52531827     0.06896789
C      1.52468859     1.60060500    -0.02806333
C      1.56923378     0.08405078     0.13213079
C      2.53862728    -1.02246373    -0.25207895
O      2.16072711    -1.79180889     0.91927699
C      1.39924480    -0.68979362     1.46970556
C     -0.12715416    -0.83470535     1.25611732
C      0.01757485    -0.03188248    -0.06507853
H     -0.43696232     1.86546226     1.02717822
H     -0.57236708     2.04181145    -0.72820411
H      1.85281294     1.92050196    -1.02253471
H      2.05642850     2.20097609     0.71624873
H      2.34601378    -1.56288252    -1.18742788
H      3.60043528    -0.73755966    -0.21542358
H      1.78611142    -0.36790455     2.44265856
H     -0.42562088    -1.87916388     1.13757063
H     -0.76091573    -0.36608495     2.01611172
H     -0.42834325    -0.43869177    -0.97462622
      17
Molecule      18763 -1623.24400447   C1CC23COC2CN13
C     -0.02764193     1.30646894    -0.38160359
C      1.41204603     1.57205378     0.14284992
C      1.28236059     0.23350242     0.86021971
C      2.23612185    -0.90420898     1.19816200
O      1.42042127    -1.27290688     2.34271802
C      0.57399523    -0.11174852     2.19428817
C     -0.70760406    -0.37670600     1.37189044
N      0.03046277    -0.11986741     0.08792203
H     -0.79761123     1.90117891     0.12522560
H     -0.17627580     1.39394614    -1.46117556
H      2.16600386     1.55192497    -0.64876696
H      1.57590053     2.45728302     0.76090473
H      2.30770861    -1.70510099     0.45402563
H      3.24153490    -0.59134738     1.51167725
H      0.52868578     0.48989374     3.10676409
H     -1.09374119    -1.39682276     1.45007705
H     -1.52284037     0.33420542     1.55407487
      18
Molecule      18764 -1753.50869514   C1CC23OCC2CC13
C      0.01864470     1.51021848     0.08440698
C      1.57940089     1.53206432    -0.04438545
C      1.55131757     0.03191554     0.17895464
O      2.50181675    -0.91054177    -0.28998112
C      2.28286868    -1.74514799     0.87979653
C      1.34448864    -0.70099932     1.53132553
C     -0.17690037    -0.85739052     1.24594088
C      0.00435240    -0.04836380    -0.06581975
H     -0.34469297     1.85550131     1.05596748
H     -0.51665197     2.05370017    -0.69557991
H      1.89001343     1.77019223    -1.06684494
H      2.15663284     2.14777598     0.65155520
H      1.81687020    -2.70406801     0.61969630
H      3.22381405    -1.93281904     1.40837337
H      1.66596719    -0.30037734     2.49339595
H     -0.49778111    -1.89421501     1.10489133
H     -0.83648573    -0.39452101     1.98627390
H     -0.43596420    -0.42440403    -0.99005276
      17
Molecule      18765 -1627.80537080   C1CC23OCC2NC13
C     -0.01063366     1.48471402     0.04495685
C      1.55684952     1.56099719    -0.00841174
C      1.57914409     0.05513208     0.19136237
O      2.55113427    -0.86625928    -0.27060284
C      2.24858515    -1.76592279     0.83180895
C      1.31493375    -0.72470773     1.50495731
N     -0.14366560    -0.77434578     1.24356293
C      0.04924023    -0.07515968    -0.05824932
H     -0.44332744     1.81431770     0.99084032
H     -0.51984696     1.98677092    -0.77971488
H      1.91453976     1.83217569    -1.00656702
H      2.07282504     2.18130386     0.72914020
H      1.75326914    -2.68511799     0.49381749
H      3.15682896    -2.02351292     1.38804716
H      1.60104845    -0.40060532     2.50810016
H     -0.51913016    -1.71449744     1.16240720
H     -0.39594426    -0.53097421    -0.94436741
      16
Molecule      18766 -1564.69297845   C1CC23OCC2OC13
C     -0.00209107     1.47672125     0.08715450
C      1.56285522     1.55839704    -0.03464076
C      1.58835533     0.05314517     0.15965642
O      2.55594739    -0.88825438    -0.26240126
C      2.21776544    -1.76723054     0.85388791
C      1.27593276    -0.70045165     1.46385458
O     -0.12473501    -0.83360651     1.15503242
C      0.05890396    -0.07646502    -0.06640003
H     -0.39268778     1.77649781     1.06105682
H     -0.55320352     1.99780603    -0.69719137
H      1.87192808     1.83841187    -1.04616692
H      2.10945975     2.17453082     0.68364129
H      1.70872124    -2.68006944     0.52850696
H      3.10961546    -2.01512324     1.43908580
H      1.46809329    -0.36499437     2.48503322
H     -0.43625515    -0.52547090    -0.92909754
      16
Molecule      18767 -1562.17352793   C1OC23COC2CC13
C      0.00156306     1.48732680     0.00390339
O      1.46125347     1.53407300    -0.01833056
C      1.51187425     0.13594863     0.14080509
C      2.56797367    -0.85875168    -0.29056301
O      2.19486524    -1.70677802     0.83180826
C      1.43579393    -0.65133465     1.48124468
C     -0.09661198    -0.81500818     1.32890040
C     -0.01153701    -0.06425313    -0.03148349
H     -0.40304529     1.94337840     0.91544980
H     -0.41674351     1.98961148    -0.87350462
H      2.44474559    -1.36146129    -1.25627725
H      3.59892975    -0.49079556    -0.19354097
H      1.87240322    -0.34946582     2.43712156
H     -0.41154115    -1.85835182     1.25765663
H     -0.69214653    -0.31210004     2.09717807
H     -0.45923771    -0.51427330    -0.91735124
      16
Molecule      18768 -1561.03648077   O1CC23COC2CC13
O     -0.05168303     1.38953954     0.10053149
C      1.39149941     1.53822808     0.04020910
C      1.56021407     0.03743126     0.17962849
C      2.53453684    -1.06456695    -0.18994423
O      2.08631772    -1.85217413     0.94464804
C      1.35016451    -0.73623033     1.50786441
C     -0.17903904    -0.82352627     1.27845616
C      0.02815701    -0.05130143    -0.04799029
H      1.70976647     1.95061109    -0.92783373
H      1.78250486     2.17130805     0.84551432
H      2.38147990    -1.57982976    -1.14559580
H      3.59566878    -0.79413779    -0.09336262
H      1.74243841    -0.43308020     2.48348949
H     -0.53875879    -1.85016316     1.17521772
H     -0.79569409    -0.28017783     1.99856125
H     -0.45416554    -0.39906907    -0.96671013
      18
Molecule      18769 -1794.06212209   CC12C3C1C1C3CC21
C     -0.01840812     1.44194093     0.02052718
C      0.00634374    -0.05437941    -0.04287798
C     -0.95318468    -0.96505958     0.73178450
C      0.54363283    -1.06265392     0.95291845
C      0.55780832    -2.09295944    -0.21475519
C     -1.01764059    -2.18576374    -0.21551307
C     -1.05345016    -1.63397712    -1.66219611
C      0.28520654    -0.95855645    -1.27362696
H      0.94488514     1.87429965    -0.27438472
H     -0.78652577     1.85840198    -0.64278242
H     -0.23777033     1.78816131     1.03670737
H     -1.71542446    -0.57108739     1.39225987
H      1.14103101    -0.93597382     1.84664143
H      1.23021242    -2.93395761    -0.36452494
H     -1.57533784    -3.06780803     0.09797668
H     -0.90498792    -2.42828289    -2.40149684
H     -1.89520280    -1.00080630    -1.96202660
H      1.01706623    -0.62297688    -2.00874387
      17
Molecule      18770 -1666.14933691   CC12C3C1C1C3CN21
C      0.00675373     1.42341035    -0.00347427
C     -0.00023338    -0.06981234    -0.00639580
C     -0.97842696    -0.97529846     0.75247596
C      0.52689888    -1.08295367     0.97054783
C      0.53142505    -2.04170471    -0.23814186
C     -1.03224980    -2.15409869    -0.24871729
C     -0.98379127    -1.49608856    -1.63953309
N      0.33288807    -0.87764190    -1.23004852
H      0.98512694     1.81238943    -0.30310082
H     -0.74177611     1.82131600    -0.69883935
H     -0.22600897     1.80886046     0.99466149
H     -1.74279126    -0.60223816     1.42093838
H      1.14361535    -0.98365251     1.85355407
H      1.24166937    -2.82717450    -0.48941939
H     -1.60244707    -3.04852342     0.00229351
H     -0.81101989    -2.20881514    -2.45196517
H     -1.76662678    -0.78550324    -1.92396842
      16
Molecule      18771 -1605.61224341   CC12C3C1C1C3OC21
C     -0.01762233     1.44386745     0.01750527
C      0.01404083    -0.05277418    -0.02595406
C     -0.94599696    -0.96841067     0.73877924
C      0.54919429    -1.06757978     0.96326934
C      0.58442471    -2.10199614    -0.20196432
C     -0.97787232    -2.15320403    -0.26364836
O     -1.00835177    -1.59939329    -1.59933858
C      0.25548373    -0.99159041    -1.24849255
H      0.94179426     1.87555911    -0.28949914
H     -0.79253386     1.83969604    -0.64913931
H     -0.23283611     1.80550502     1.02859794
H     -1.72065930    -0.58617705     1.38989459
H      1.14090700    -0.94775370     1.85924361
H      1.25461675    -2.94333518    -0.35741053
H     -1.62738527    -3.01478528    -0.11701207
H      0.85580567    -0.67143695    -2.09959525
      17
Molecule      18772 -1668.56336583   CC12C3C1N1C3CC21
C     -0.00755844     1.46292998     0.02343390
C     -0.05005155    -0.03261834    -0.03966786
C     -0.09097667    -0.96146824     1.19604747
C      1.01707968    -1.06444240     0.18744091
N      0.20120165    -2.08636953    -0.59216614
C     -0.80426458    -2.17250784     0.58005648
C     -1.92781308    -1.66741651    -0.34188087
C     -0.75554924    -0.96170657    -1.04538147
H      0.63756205     1.80372308     0.84042388
H      0.38342595     1.89179554    -0.90632496
H     -1.00475397     1.88620203     0.19314018
H     -0.08130043    -0.58342136     2.21042219
H      2.09764191    -1.02840011     0.25426261
H     -0.86903844    -3.10631770     1.13924443
H     -2.33386993    -2.47557794    -0.95637263
H     -2.73345298    -1.06417738     0.08425679
H     -0.77207814    -0.69071927    -2.10215664
      17
Molecule      18773 -1664.48455428   CC12C3C1N1CC2C31
C     -0.00801649     1.45468196     0.02192258
C     -0.04373686    -0.04154141     0.03296621
C      0.43856398    -1.04724221    -1.00779989
C      1.15890172    -0.95142820     0.30748411
N      0.56007761    -2.18828462     0.89850324
C     -0.52389670    -1.66651876     1.81403177
C     -1.14788784    -0.98858906     0.58043462
C     -0.43725736    -2.08773102    -0.27805124
H      0.93593056     1.82065204    -0.39737923
H     -0.82024523     1.87833382    -0.57984321
H     -0.09743561     1.86170421     1.03649158
H      0.78370823    -0.93693242    -2.02679207
H      2.15402309    -0.59883024     0.54843607
H     -1.11325224    -2.50812600     2.19117459
H     -0.17431709    -1.04915507     2.64775869
H     -2.19367524    -0.69430441     0.48878230
H     -0.88470560    -3.00143371    -0.66416551
      17
Molecule      18774 -1672.12573709   CC12C3C4C(CC14)N23
C     -0.03040007     1.45334331     0.01477316
C      0.08055710    -0.03672029     0.03775494
C      0.25771244    -1.03453905    -1.04728632
C      0.61151538    -2.08722085     0.03075052
C     -0.88595471    -2.09045204     0.46696452
C     -0.51757628    -1.57721422     1.86771334
C      0.68985384    -0.94968405     1.12890864
N     -1.09324489    -0.86558681    -0.41682556
H      0.95862386     1.92436741     0.01751594
H     -0.56676137     1.78082559    -0.88043634
H     -0.58262507     1.81813234     0.88873587
H      0.43013786    -0.94234242    -2.11355964
H      1.28045556    -2.94208035    -0.02272527
H     -1.60996807    -2.88207882     0.27816384
H     -1.22252580    -0.91994781     2.38544170
H     -0.21109763    -2.39739373     2.52465731
H      1.60942777    -0.64117207     1.62356811
      17
Molecule      18775 -1674.05470120   CC12C3C4CC1C4N23
C     -0.04572357     1.43833883    -0.01485072
C      0.06404933    -0.04790317     0.09446533
C      0.99066862    -0.92721850    -0.67563619
C      1.03937584    -2.18409152     0.21543037
C      1.06205669    -1.68453964     1.68301373
C     -0.25615519    -0.96398969     1.30152420
C     -0.51601058    -2.02091150     0.18157615
N     -0.49141713    -0.98457418    -0.94708427
H      0.67423882     1.93588780     0.64529048
H      0.15350126     1.76045487    -1.04171107
H     -1.04961601     1.78299687     0.25582128
H      1.69459706    -0.58036794    -1.42317154
H      1.58087993    -3.06300801    -0.12815880
H      0.88724143    -2.50115593     2.39110788
H      1.91100128    -1.07852811     2.01490486
H     -0.99322372    -0.63462170     2.03179585
H     -1.25789129    -2.81644483     0.19066187
      15
Molecule      18776 -1483.91305699   CC12C3C4OC1C4N23
C     -0.04152083     1.43872006    -0.00972371
C      0.06368053    -0.04859078     0.08027810
C      0.98518976    -0.93129718    -0.68875685
C      1.00619536    -2.15757047     0.25618555
O      1.03199642    -1.66035798     1.61443872
C     -0.21181322    -1.00413340     1.27845067
C     -0.53817031    -2.03274112     0.16730012
N     -0.49698768    -0.98843791    -0.95528310
H      0.69484783     1.91924292     0.64382729
H      0.13904840     1.77409257    -1.03532154
H     -1.03787023     1.78455648     0.28502947
H      1.69600879    -0.59517984    -1.43310726
H      1.63659145    -3.02488716     0.07395713
H     -0.81456994    -0.69924786     2.13171383
H     -1.28077125    -2.82686472     0.17940251
      16
Molecule      18777 -1605.35747457   OC12C3C1C1C3CC21
O     -0.04782777     1.31315528     0.07434179
C      0.06065763    -0.05905869     0.05594692
C     -0.13390760    -0.92354920    -1.19835197
C     -1.06642539    -1.05106926     0.00092135
C     -0.05058178    -2.09649456     0.55097681
C      0.72744004    -2.14987581    -0.82190681
C      2.00385251    -1.61315470    -0.12358302
C      1.00939746    -0.97105701     0.87615969
H      0.64721111     1.68423781    -0.48123035
H     -0.34042679    -0.48456800    -2.16615628
H     -2.13804142    -0.93202539     0.08301686
H     -0.25475790    -2.94993665     1.19199866
H      0.73960202    -3.01511131    -1.48428407
H      2.58042720    -2.42096903     0.33840254
H      2.67628924    -0.95842357    -0.68934536
H      1.28027254    -0.66619031     1.88615922
      14
Molecule      18778 -1416.56560323   OC12C3C1C1C3OC21
O     -0.04780279     1.31379839     0.06275969
C      0.04482324    -0.05574085     0.04681696
C     -0.14544194    -0.93385167    -1.20139426
C     -1.07699156    -1.05369211    -0.00262448
C     -0.07409440    -2.10368573     0.56602541
C      0.74675242    -2.12211807    -0.76662590
O      1.92700268    -1.57670228    -0.12469446
C      1.00500880    -1.00018474     0.82863745
H      0.67851854     1.67426196    -0.45939603
H     -0.33760663    -0.50743174    -2.17676124
H     -2.14773716    -0.93872736     0.07373552
H     -0.27483358    -2.95483868     1.21094246
H      0.94756322    -2.96779788    -1.42284828
H      1.44807600    -0.70666098     1.77922891
      15
Molecule      18779 -1479.52802082   OC12C3C1N1C3CC21
O     -0.01169727     1.32654629    -0.09803194
C      0.01796826    -0.04044861     0.03520274
C      1.15935781    -0.95090608    -0.48759634
C     -0.25245238    -1.07072502    -1.00713658
N     -0.54793263    -2.07901831     0.09473539
C      0.95716408    -2.14513595     0.44985455
C      0.64662191    -1.62590319     1.86752790
C     -0.53382955    -0.94803164     1.14983572
H      0.72524952     1.70496954     0.39469636
H      2.04291750    -0.54761232    -0.96644794
H     -0.69465111    -1.05519081    -1.99488541
H      1.49204286    -3.07883056     0.27182701
H      0.30958438    -2.43403346     2.52184299
H      1.38525453    -1.00269441     2.37929077
H     -1.46963987    -0.68487344     1.64331028
      15
Molecule      18780 -1475.11537424   OC12C3C1N1CC2C31
O     -0.01084598     1.32744240     0.09105672
C      0.08755209    -0.04253128     0.05926203
C     -1.04543072    -1.04036965     0.16371952
C     -0.28073550    -0.93249869    -1.13401307
N      0.54468651    -2.16154135    -0.92966722
C      1.88293830    -1.63576695    -0.45776769
C      1.14008931    -0.97689929     0.72002325
C      0.03921155    -2.07673543     0.52985665
H      0.56996030     1.69670759    -0.58409244
H     -2.09806801    -0.94085769     0.38734247
H     -0.59084434    -0.56414450    -2.10414482
H      2.51449623    -2.47780691    -0.16028156
H      2.41697257    -1.00420979    -1.17611747
H      1.58505503    -0.68673715     1.67120216
H     -0.06467660    -2.99273877     1.10784282
      14
Molecule      18781 -1380.92432041   N=C1C2OC3CN1C23
N     -0.06371759     1.24376880    -0.18490767
C     -0.02553710     0.00029675    -0.01753646
C     -1.08815387    -1.08173283     0.08501136
O     -1.13315769    -1.79182058    -1.18990985
C      0.06275748    -2.54354324    -0.87876972
C      1.33508725    -1.70090644    -1.10505463
N      1.07829850    -0.93794434     0.18608548
C      0.05419014    -2.00902449     0.56985080
H      0.88362081     1.63159647    -0.21581018
H     -2.07804046    -0.90654682     0.50583946
H      0.00115237    -3.57579168    -1.22703447
H      2.25527113    -2.28456877    -1.00347998
H      1.37845784    -1.08194504    -2.00450693
H      0.15126464    -2.53669537     1.51424467
      16
Molecule      18782 -1642.46775705   O=C1C2CC3CC1C23
O      0.02810645     0.02578156    -0.10443177
C     -0.00176218     1.21896703     0.00423946
C     -1.14460476     2.24071901     0.03498082
C     -1.29397446     2.89902503     1.44029662
C     -0.03205582     3.76021304     1.18721849
C      1.29096151     2.97196997     1.34979035
C      1.08106270     2.30352958    -0.04294694
C     -0.07328853     3.34268921    -0.32685973
H     -2.04800338     2.00411492    -0.52718296
H     -2.19114931     3.52383804     1.45933630
H     -1.30680387     2.24069885     2.31454689
H     -0.04839011     4.78813424     1.54917379
H      2.15065327     3.64636040     1.30731643
H      1.40191686     2.31713571     2.21970589
H      1.95485348     2.11707806    -0.66733792
H     -0.12204734     3.99846457    -1.19088612
      15
Molecule      18783 -1517.27208787   O=C1C2CC3CC1N23
O      0.02922749     0.00849877    -0.06175567
C     -0.00218715     1.20142559     0.02425975
C     -1.11452757     2.25120379     0.04310950
C     -1.30766422     2.88928815     1.44054930
C     -0.03413800     3.71238920     1.16351776
C      1.30123700     2.96470340     1.34750383
C      1.04625561     2.31366288    -0.03395230
N     -0.07600230     3.32557534    -0.32386207
H     -1.98463123     2.09004018    -0.59556508
H     -2.19561450     3.52548317     1.45250597
H     -1.33249029     2.23025423     2.31206087
H     -0.05544473     4.77163633     1.42463461
H      2.14959904     3.65109087     1.29753298
H      1.42601473     2.30999614     2.21368111
H      1.87653622     2.20164785    -0.73327063
      15
Molecule      18784 -1522.46096367   O=C1C2CC3CN1C23
O      0.03039236     0.05057471     0.28872308
C     -0.04814556     1.21563654     0.03822880
C     -1.16667233     2.24834119    -0.07191165
C     -1.26054154     2.92556142     1.34570588
C      0.05473479     3.71373164     1.09373779
C      1.32744424     2.84042830     1.19211007
N      1.00264304     2.19547258    -0.14094840
C     -0.03236219     3.26596788    -0.40074220
H     -2.08725632     2.05236164    -0.61909289
H     -2.10872330     3.61411863     1.35545638
H     -1.32462673     2.26715090     2.21650291
H      0.09840199     4.74292416     1.44876649
H      2.25108515     3.41961393     1.10939111
H      1.41794654     2.12887476     2.01821041
H      0.05903817     3.88167620    -1.29200473
      14
Molecule      18785 -1450.41471901   O=C1C2CC3OC1C23
O      0.02026759     0.02754894    -0.11795762
C     -0.00949054     1.21580677     0.01171862
C     -1.14543630     2.25436337     0.00874530
C     -1.29460856     2.95414705     1.39729903
C      0.01343660     3.72932562     1.13121255
O      1.17921829     2.89589320     1.34194246
C      1.07341151     2.32548736     0.01529295
C     -0.05022517     3.33729504    -0.37107282
H     -2.04356798     2.01729983    -0.55998020
H     -2.15579166     3.63017932     1.38354627
H     -1.33372268     2.33058674     2.29356469
H      0.14923175     4.72624584     1.55322071
H      2.04089311     2.16548542    -0.46371474
H     -0.06411231     3.98441818    -1.24169321
      15
Molecule      18786 -1511.18461851   O=C1C2CN3CC1C23
O      0.01562965     0.02454114     0.06338389
C     -0.01107503     1.22124653     0.03413048
C     -1.14941012     2.24978264    -0.05898605
C     -1.26168207     3.06903015     1.25800109
N     -0.05600862     3.89709285     0.93208748
C      1.19423872     3.12291597     1.22033922
C      1.07768282     2.29864210    -0.09313163
C     -0.06448911     3.30210376    -0.47225019
H     -2.05276940     1.98001803    -0.60562314
H     -2.15159758     3.70490226     1.25372264
H     -1.21836287     2.52911519     2.20953958
H      2.05486452     3.79719765     1.18921038
H      1.20382273     2.58226741     2.17239864
H      1.97481830     2.06836689    -0.66738322
H     -0.09205808     3.94741183    -1.34710259
      14
Molecule      18787 -1390.39281079   O=C1C2NC3CN1C23
O     -0.00841952     0.03399862     0.23376776
C     -0.05595999     1.20639649     0.03384126
C     -1.14992027     2.28533430    -0.07148558
N     -1.20576582     2.87453296     1.32569613
C      0.01098538     3.70668162     1.04077795
C      1.28829146     2.85315649     1.21155319
N      1.02035293     2.17281974    -0.12228074
C      0.00234221     3.25569500    -0.44604746
H     -2.10447520     2.11354522    -0.56798901
H     -2.01447843     3.48788088     1.36967593
H     -0.01663207     4.72543904     1.42826039
H      2.20806538     3.43989713     1.14169052
H      1.33563725     2.17342046     2.06518862
H      0.12653959     3.84259699    -1.35324845
      13
Molecule      18788 -1327.71402748   O=C1C2OC3CN1C23
O     -0.00251037     0.03360946     0.25556106
C     -0.05219393     1.20099290     0.02891524
C     -1.14346568     2.29000997    -0.06882214
O     -1.19115977     2.87511805     1.27101790
C     -0.00816717     3.67895540     1.03193969
C      1.28481196     2.84935353     1.20734718
N      1.02127813     2.17385303    -0.12873155
C      0.00012298     3.25328470    -0.45168421
H     -2.13207685     2.14661268    -0.50497458
H     -0.10250809     4.67733230     1.46108651
H      2.19372336     3.45530007     1.14471099
H      1.34281543     2.16717437     2.05857741
H      0.11499319     3.85035916    -1.35115441
      20
Molecule      18789 -1942.33947207   CC1C2CC3CC1C23
C     -0.25150343     1.57347443     0.02593038
C      0.05818021     0.08382345     0.01570281
C      1.04076210    -0.52706143    -1.02348842
C      2.42788380     0.16322814    -1.08730254
C      2.85066068    -0.53798239     0.22687474
C      2.21958968     0.10224496     1.48757156
C      0.86337171    -0.57899502     1.16935170
C      1.59304864    -1.47613932     0.10292169
H      0.65345719     2.18228589     0.11355637
H     -0.76238792     1.87450364    -0.89593537
H     -0.90499184     1.83275507     0.86687306
H     -0.88229598    -0.47499435    -0.07361225
H      0.61235410    -0.86704086    -1.96789571
H      3.00352084    -0.22401316    -1.93388678
H      2.46672592     1.25755350    -1.12000847
H      3.88080269    -0.88882565     0.30189894
H      2.65321653    -0.32657396     2.39647254
H      2.24851051     1.19366511     1.57752670
H      0.29010636    -0.96138378     2.01562007
H      1.59981210    -2.56341176     0.07771813
      19
Molecule      18790 -1818.89894687   CC1C2CC3CC1N23
C     -0.25449553     1.59314031     0.02343789
C      0.04638587     0.10273884     0.01492025
C      1.05624408    -0.52010817    -0.97677866
C      2.43509008     0.16482343    -1.06355064
C      2.79242305    -0.54944310     0.25260176
C      2.19708802     0.10213454     1.51400870
C      0.86047573    -0.57168829     1.14345968
N      1.56862384    -1.47139227     0.11717263
H      0.65263867     2.19732692     0.12158446
H     -0.75458925     1.89671001    -0.90295991
H     -0.91648020     1.85394136     0.85663885
H     -0.89251925    -0.45417226    -0.08531737
H      0.65338554    -0.95150290    -1.89622073
H      3.01602594    -0.22576878    -1.90316276
H      2.48100499     1.25780558    -1.08850411
H      3.78112903    -1.00639299     0.33278165
H      2.61629787    -0.33105264     2.42593439
H      2.23278222     1.19242915     1.59959382
H      0.29808969    -1.04511116     1.95176894
      18
Molecule      18791 -1755.97166981   CC1C2CC3OC1C23
C     -0.17067461     1.56996969     0.10737014
C      0.06142862     0.07280636    -0.01063728
C      0.74571531    -0.54343771    -1.27104843
C      2.08999909     0.13782889    -1.64850449
C      2.75578818    -0.54455680    -0.43356766
O      2.40532702     0.10887015     0.80869864
C      1.14430056    -0.59878779     0.87249946
C      1.54523472    -1.51458382    -0.31589377
H      0.77911053     2.11095096     0.09490303
H     -0.79259859     1.94295292    -0.71389695
H     -0.67817413     1.81508616     1.04710919
H     -0.87529976    -0.47698414     0.15109343
H      0.09727940    -0.86946375    -2.08444010
H      2.48142859    -0.28483340    -2.58037016
H      2.13899783     1.22866959    -1.70187251
H      3.81416776    -0.81118113    -0.46857008
H      0.90147086    -0.90305606     1.89326312
H      1.56221144    -2.60055317    -0.33900465
      17
Molecule      18792 -1625.15100575   CC1C2OC3CN1C23
C     -0.22885957     1.57518259    -0.02947172
C      0.02838233     0.08246145    -0.03497485
C      0.63627279    -0.59169295    -1.28159345
O      1.79169993     0.13665080    -1.76566573
C      2.63973921    -0.44048603    -0.74145804
C      2.43813646     0.25689022     0.61148799
N      1.13831775    -0.47608288     0.84460999
C      1.51454110    -1.41104602    -0.31301821
H      0.57814803     2.11926985    -0.52561168
H     -1.15963137     1.79918161    -0.56093529
H     -0.32907082     1.94522905     0.99642038
H     -0.87856301    -0.46126049     0.25912739
H      0.00465536    -0.95310513    -2.09682806
H      3.63604758    -0.68317718    -1.11817710
H      3.16447273    -0.07907609     1.35996047
H      2.39003402     1.34820120     0.62222479
H      1.55408082    -2.48779171    -0.16401623
      18
Molecule      18793 -1684.87923954   CN1C2CN3CC1C23
C     -0.19606374     1.52548540     0.00732174
N      0.10604329     0.11125221     0.01692849
C      0.98796612    -0.49897590    -0.99437227
C      2.42958980     0.06961238    -1.03952800
N      2.81646587    -0.66507984     0.21568348
C      2.24322521     0.04646114     1.41155382
C      0.82580825    -0.51911282     1.13829887
C      1.51443566    -1.45828360     0.10919522
H      0.68337853     2.18838194     0.08035886
H     -0.72606267     1.77518114    -0.91851024
H     -0.86013057     1.75852145     0.84703611
H      0.49444278    -0.77061847    -1.93230528
H      3.00273220    -0.32722218    -1.88481685
H      2.56614762     1.15574010    -1.00395632
H      2.68255445    -0.36699893     2.32617083
H      2.38204205     1.13286875     1.41744121
H      0.19654536    -0.80761073     1.98557153
H      1.52858697    -2.54560339     0.10000378
      18
Molecule      18794 -1758.01295811   OC1C2CC3CC1C23
O      0.19633808     1.36807560    -0.24913294
C      0.00541795    -0.00057463     0.00182910
C      0.29794165    -0.60090632     1.40190338
C     -0.41556426     0.14479860     2.55562333
C     -1.76035051    -0.51917700     2.16870642
C     -2.41523252     0.12404363     0.92114153
C     -1.41728479    -0.61871282    -0.00007820
C     -0.97781743    -1.50619377     1.22386873
H     -0.32775043     1.86690756     0.38590694
H      0.61765920    -0.52315627    -0.74056879
H      1.30925048    -0.96488923     1.58590588
H     -0.06141673    -0.21732149     3.52496591
H     -0.36923355     1.24153645     2.57090405
H     -2.41978303    -0.83076292     2.97943157
H     -3.43106541    -0.25229100     0.77070204
H     -2.45305512     1.21990670     0.86761872
H     -1.79420397    -0.99710846    -0.95078034
H     -1.00033198    -2.59172413     1.26520514
      17
Molecule      18795 -1633.34753443   OC1C2CC3CC1N23
O     -0.01866482     1.46072356    -0.11570078
C      0.00017355     0.05908176     0.02492147
C      0.23480154    -0.57781255     1.41618753
C     -0.47857217     0.15481865     2.56358574
C     -1.77412947    -0.53974013     2.09981506
C     -2.43812789     0.10563898     0.86835666
C     -1.38080609    -0.61278664     0.01327310
N     -0.97403517    -1.50406186     1.20114349
H      0.88877030     1.77828667    -0.15980169
H      0.65688659    -0.40904250    -0.72119070
H      1.21041449    -1.02927821     1.61172528
H     -0.14853571    -0.20532749     3.54093596
H     -0.45316671     1.24771346     2.55185379
H     -2.42420561    -0.96849339     2.86531676
H     -3.43619931    -0.30092638     0.68773611
H     -2.47652285     1.19592373     0.81418791
H     -1.70226360    -1.08792769    -0.91540516
      16
Molecule      18796 -1572.39000959   OC1C2CC3OC1C23
O      0.18667691     1.38069790     0.08409247
C      0.00773799    -0.00307148     0.00607842
C     -1.43702461    -0.60753706     0.02920324
C     -2.40006287     0.15811092    -0.91130680
C     -1.68394076    -0.47663847    -2.12210273
O     -0.40245055     0.16255631    -2.38254961
C      0.24821776    -0.65275534    -1.37490033
C     -1.01783733    -1.52717780    -1.18562808
H     -0.03435923     1.71851284    -0.79541081
H      0.62315629    -0.47596833     0.77924102
H     -1.81784107    -0.96625195     0.98454038
H     -3.42086157    -0.22794070    -0.82503085
H     -2.42124510     1.25009181    -0.85169379
H     -2.22976942    -0.67061940    -3.04712226
H      1.24770723    -0.96602625    -1.68207015
H     -1.08814121    -2.60817480    -1.25491814
      17
Molecule      18797 -1627.31340338   OC1C2CN3CC1C23
O     -0.08412224     1.46200575    -0.00516911
C     -0.01519717     0.05669378     0.04480673
C      0.32233757    -0.65545892     1.38904811
C     -0.49317657    -0.08702298     2.56253058
N     -1.73565839    -0.81971906     2.13533917
C     -2.38957954    -0.09360922     0.99076961
C     -1.38283140    -0.65667118    -0.02808102
C     -0.89606403    -1.59587566     1.12359814
H      0.80951996     1.81616388     0.04656485
H      0.64059543    -0.34078845    -0.74402977
H      1.35387206    -0.97175402     1.55353886
H     -0.15922752    -0.46491123     3.53423899
H     -0.59686851     1.00151013     2.61874033
H     -3.39960707    -0.48790158     0.83982997
H     -2.44320423     0.99336231     1.10022685
H     -1.73764868    -0.96935268    -1.01054395
H     -0.90374197    -2.68466373     1.13323071
      18
Molecule      18798 -1818.55569919   C1C2C=CC3CC2C13
C     -0.03205655     1.54707535     0.08727425
C      1.53358109     1.46684071    -0.01106415
C      2.01996255     1.25455206     1.39887550
C      1.54936328     0.15534094     1.99285905
C      0.79249397    -0.77772217     1.08395547
C      1.80330955    -1.17961650    -0.04920806
C      1.33989607     0.08031775    -0.78324435
C     -0.02641018     0.02174977    -0.03249380
H     -0.45240329     2.03209169     0.97260342
H     -0.46691649     1.98192293    -0.81883307
H      2.05368009     2.26189384    -0.54611967
H      2.63269757     1.99947893     1.89532875
H      1.75515884    -0.11504483     3.02308520
H      0.26536568    -1.57685039     1.60590064
H      2.85175446    -1.30049593     0.23695855
H      1.46025403    -2.06545833    -0.59402345
H      1.42620459     0.16288715    -1.86813594
H     -0.89749447    -0.51579550    -0.41132684
      17
Molecule      18799 -1689.90057031   C1C2C=CC3CN2C13
C     -0.04757188     1.54161648     0.08879103
C      1.50965324     1.46949256     0.00669579
C      1.99695886     1.27557179     1.41808835
C      1.54628784     0.16756518     2.01197353
C      0.81388279    -0.77265361     1.09064426
C      1.82801499    -1.05434150    -0.06619558
N      1.34166954     0.14976691    -0.79126062
C      0.02478674     0.02398946    -0.02749960
H     -0.48352618     2.00673732     0.97381081
H     -0.48143997     1.95653490    -0.82422650
H      2.04332581     2.23594738    -0.55576228
H      2.60710550     2.02953061     1.90335620
H      1.76806492    -0.11114162     3.03632096
H      0.31514081    -1.60525877     1.58968376
H      2.89051538    -1.08833866     0.18895628
H      1.55631785    -1.92813681    -0.66805446
H     -0.78572900    -0.53724074    -0.50125676
      16
Molecule      18800 -1630.21939973   C1C2C=CC3OC2C13
C     -0.03555157     1.55910471     0.08426076
C      1.52671819     1.47000286    -0.00913009
C      2.01910498     1.24608596     1.39332884
C      1.54791741     0.14178532     1.98120021
C      0.81171073    -0.75970063     1.02921733
O      1.79300342    -1.08483926    -0.02954851
C      1.30826972     0.04028852    -0.74068374
C     -0.05949843     0.03326591    -0.03756634
H     -0.45075959     2.04017420     0.97311863
H     -0.46859279     2.00687781    -0.81622364
H      2.05377420     2.25120255    -0.55640294
H      2.67162790     1.96318372     1.87998474
H      1.76164487    -0.15839315     3.00007559
H      0.38229282    -1.66236542     1.46475392
H      1.50670633     0.00710060    -1.81336698
H     -0.93437263    -0.50530183    -0.40283117
      16
Molecule      18801 -1574.15017365   N1C2C=CC3NC2C13
N     -0.03012935     1.47950594     0.04075413
C      1.47380339     1.45339333    -0.00250821
C      1.98117321     1.25848665     1.39609077
C      1.52420165     0.14591498     1.99378095
C      0.80466493    -0.79257224     1.07019768
N      1.74039385    -1.16305793    -0.04851742
C      1.32192484     0.02642224    -0.76502387
C     -0.03742780     0.03198154    -0.04860054
H     -0.40311475     1.87219794     0.90498054
H      1.92053117     2.28539771    -0.54919190
H      2.60647085     1.99971772     1.88268637
H      1.70522420    -0.10663996     3.03332051
H      0.32410139    -1.64508356     1.55283975
H      2.71977903    -1.18823684     0.23500057
H      1.48344736     0.05837345    -1.84308727
H     -0.95034378    -0.45535914    -0.39271615
      15
Molecule      18802 -1507.77473206   N1C2C=CC3OC2C13
N     -0.03010003     1.48938552     0.03928000
C      1.47412294     1.44128776    -0.00971585
C      1.98156608     1.24144199     1.39138588
C      1.52489983     0.13056642     1.98758821
C      0.81297339    -0.78612245     1.04220498
O      1.78428078    -1.09761878    -0.02243860
C      1.29907643     0.01243823    -0.74687527
C     -0.05878134     0.03976247    -0.04365128
H     -0.39540216     1.89330612     0.90145711
H      1.93439733     2.26230485    -0.56080559
H      2.61315931     1.97905940     1.87492820
H      1.70906135    -0.13647459     3.02170199
H      0.38853204    -1.69404902     1.47108765
H      1.50362625    -0.02038083    -1.81688208
H     -0.98140441    -0.44001153    -0.37404605
      14
Molecule      18803 -1441.21103763   O1C2C=CC3OC2C13
O     -0.03309269     1.44497165     0.09925493
C      1.43765359     1.41531635    -0.01813217
C      1.95172769     1.25142429     1.38076232
C      1.49584341     0.14458821     1.98076052
C      0.78829356    -0.78429927     1.04023938
O      1.77385626    -1.11779106    -0.00628330
C      1.30986805    -0.01372747    -0.75567616
C     -0.04650734     0.04194727    -0.06559774
H      1.81115186     2.27125106    -0.57963411
H      2.57048135     2.00329118     1.85623701
H      1.66774369    -0.11215719     3.01939801
H      0.34925847    -1.68127228     1.47624071
H      1.53975175    -0.05621505    -1.82071811
H     -1.00228129    -0.37012722    -0.39064630
      18
Molecule      18804 -1691.49946443   C1C2C3CN2CCN13
C      0.03351591     1.52072185    -0.19338863
C      1.53260989     1.45832670     0.05251634
C      1.28905036     0.13095222     0.81042919
C      2.49286237    -0.43715428     0.07576139
N      2.31647397     0.62666057    -0.97664432
C      1.39623411     0.07038377    -1.98616636
C      0.18438349    -0.60655460    -1.27212013
N     -0.03731393     0.03351470     0.03806297
H     -0.48366255     2.05621957     0.61052021
H     -0.35702024     1.86660490    -1.15559346
H      2.10848065     2.31516740     0.41081472
H      1.14539922     0.01434388     1.88743764
H      3.42038629    -0.26987535     0.63452644
H      2.48322981    -1.46838749    -0.29092141
H      1.07467910     0.87888728    -2.64930997
H      1.95022968    -0.64495154    -2.60384603
H     -0.73353748    -0.51448935    -1.86295803
H      0.35366639    -1.67584259    -1.11463550
      20
Molecule      18805 -1956.34548342   C1C2CCC3CC2C13
C     -0.05529816     1.49363528     0.21092532
C      1.48323671     1.44849262    -0.02914043
C      2.20064228     1.19009777     1.30221012
C      1.46237461     0.04708979     2.04504041
C      0.80786344    -0.86821996     1.00208643
C      1.82493422    -1.16305618    -0.14045368
C      1.28061762     0.09808360    -0.83249113
C     -0.04980649    -0.02551254    -0.02955284
H     -0.41334359     1.89361336     1.16588779
H     -0.58112881     2.00531114    -0.60121613
H      1.93107401     2.27836737    -0.58073828
H      3.24512636     0.91687196     1.11515354
H      2.22032937     2.10228123     1.90920392
H      2.15614070    -0.52347125     2.67278001
H      0.69718453     0.45404896     2.71545647
H      0.30822605    -1.72289922     1.46403466
H      2.88659307    -1.22611850     0.12229428
H      1.55238532    -2.05702551    -0.71003199
H      1.31738190     0.19922483    -1.91887285
H     -0.93636671    -0.53356405    -0.41387164
      18
Molecule      18806 -1770.51733930   C1C2CCC3OC2C13
C     -0.06765744     1.49055632     0.21002711
C      1.47300340     1.46578767    -0.02693575
C      2.19956889     1.19849170     1.29949791
C      1.48160194     0.03153342     2.02719378
C      0.86219966    -0.84517064     0.94318822
O      1.87041847    -1.02927636    -0.10249785
C      1.28247269     0.08544013    -0.78679039
C     -0.05614461    -0.02868446    -0.03798194
H     -0.42706515     1.87457911     1.16988067
H     -0.60376083     2.00319408    -0.59385297
H      1.91351872     2.29216882    -0.58790760
H      3.23725657     0.92084813     1.09563009
H      2.21525545     2.10160215     1.91820961
H      2.18762088    -0.54975759     2.62820885
H      0.70141564     0.39322078     2.70684397
H      0.47956563    -1.80350465     1.30332909
H      1.43017655     0.06706005    -1.86815952
H     -0.93085232    -0.55689296    -0.41812330
      18
Molecule      18807 -1766.18375891   C1C2COC3CC2C13
C     -0.05347164     1.51082187     0.14700685
C      1.49131426     1.43837847    -0.03278181
C      2.10596172     1.14074432     1.33313750
O      1.34524880     0.11491366     1.97643360
C      0.79299406    -0.77865940     1.02178565
C      1.82769551    -1.15444031    -0.07562966
C      1.31472755     0.08270949    -0.83537528
C     -0.04722491    -0.00683430    -0.07812818
H     -0.42975242     1.89840469     1.09841335
H     -0.54441952     2.03001667    -0.68082705
H      2.00301542     2.26268756    -0.53426091
H      3.15903389     0.83704379     1.23569856
H      2.06897633     2.01778763     1.98873855
H      0.30065946    -1.57205977     1.58608896
H      2.87763859    -1.23260080     0.22222538
H      1.53622785    -2.07168751    -0.59644585
H      1.40313710     0.16159201    -1.91993867
H     -0.91963064    -0.53997763    -0.46031991
      17
Molecule      18808 -1637.19165744   C1C2COC3CN2C13
C     -0.06234553     1.50637207     0.14227335
C      1.47663660     1.44161907    -0.01626261
C      2.08551122     1.18010388     1.35793381
O      1.33932348     0.14604118     2.00681887
C      0.81897122    -0.76458653     1.04808724
C      1.85542102    -1.03872304    -0.06346601
N      1.32908538     0.14404918    -0.82523321
C      0.01240864    -0.00491251    -0.06598841
H     -0.45412516     1.88238847     1.08937245
H     -0.55372901     2.00042920    -0.69787036
H      1.99545548     2.23775190    -0.55536546
H      3.14588338     0.90116861     1.27735623
H      2.02189662     2.07135580     1.99165740
H      0.35272811    -1.58089856     1.60442528
H      2.91625570    -1.03729483     0.20220604
H      1.63546244    -1.94197295    -0.64056390
H     -0.79477050    -0.56189576    -0.54924571
      16
Molecule      18809 -1576.93192313   C1C2OCC3OC2C13
C     -0.00496770     1.52951852     0.20359032
C      1.52837466     1.41135630    -0.03165995
O      2.21947592     1.15273056     1.17545634
C      1.58880159     0.11218712     1.92480450
C      0.86437193    -0.80659483     0.95159512
O      1.81150436    -1.08019660    -0.12371557
C      1.25543697     0.04362874    -0.80878365
C     -0.06811748     0.00803584    -0.01991012
H     -0.32812337     1.95665654     1.15644857
H     -0.50189364     2.06081430    -0.61355613
H      2.05865420     2.21763114    -0.53893323
H      2.38156886    -0.42866089     2.45072763
H      0.89386302     0.52478724     2.67271474
H      0.47300501    -1.71736677     1.41122650
H      1.37702270     0.02264700    -1.89300059
H     -0.97410895    -0.49804439    -0.35256987
      16
Molecule      18810 -1583.44170636   C1CC2OC3C1OC23
C     -0.01552587     1.50802589    -0.00606378
C      1.45670569     1.99894520     0.02977475
C      2.25348169     0.94235286     0.79056154
O      1.48925119     0.56688050     1.98461744
C      0.91356197    -0.50745547     1.23785799
C      0.02942434    -0.01744669     0.02471825
O      1.06112637    -0.46246335    -0.91780533
C      1.99409955    -0.48412695     0.16494865
H     -0.56666345     1.87235384     0.86623531
H     -0.53155103     1.86042836    -0.90337322
H      1.85760515     2.09548224    -0.98380965
H      1.54050297     2.97243949     0.52061114
H      3.27802114     1.22511303     1.04195458
H      0.57199832    -1.34710493     1.84367809
H     -0.92542382    -0.51399116    -0.16113562
H      2.83216458    -1.16753580     0.02604440
      15
Molecule      18811 -1532.07127119   N=C1OC2C3CC1C23
N     -0.05681838     1.26810978     0.13642343
C     -0.03362302     0.01782380    -0.02518466
O      1.10703844    -0.75252984    -0.10965069
C      0.71488313    -2.06723089    -0.48316788
C     -0.28452564    -2.82915793     0.36415772
C     -1.11745975    -1.85117230     1.18739570
C     -1.21013107    -0.92205938    -0.07974023
C     -0.69848509    -2.11769090    -0.93447699
H      0.89309540     1.64200615     0.18158943
H      1.50664372    -2.60793483    -0.98379287
H     -0.15957865    -3.88888822     0.55434877
H     -2.09907453    -2.26868785     1.42034313
H     -0.67766052    -1.42271745     2.09333363
H     -2.16004830    -0.44183395    -0.29091966
H     -1.07295662    -2.48022084    -1.88193591
      14
Molecule      18812 -1398.32264795   N=C1OC2C3NC1C23
N     -0.08173235     1.25958826     0.12389864
C     -0.04018958     0.00911113    -0.01225021
O      1.10119193    -0.76131035    -0.07283027
C      0.71629316    -2.07279073    -0.45427212
C     -0.34642994    -2.79403001     0.35124492
N     -1.05535264    -1.79635172     1.17309074
C     -1.20419326    -0.94939050    -0.08736240
C     -0.68411469    -2.11669833    -0.97495748
H      0.86087654     1.64845797     0.18748490
H      1.52324613    -2.63289810    -0.90676789
H     -0.26512902    -3.83584185     0.63929254
H     -1.97761321    -2.16737343     1.39001915
H     -2.17491256    -0.49095330    -0.24635755
H     -1.01770472    -2.44958949    -1.94936877
      13
Molecule      18813 -1335.10420649   N=C1OC2C3OC1C23
N     -0.08196881     1.25664265     0.13798343
C     -0.03259338     0.00887852    -0.02025590
O      1.11020804    -0.75867518    -0.09546521
C      0.72948958    -2.07330559    -0.46157840
C     -0.35270341    -2.74976871     0.36690897
O     -1.05295204    -1.77385168     1.12500111
C     -1.19276687    -0.95448376    -0.09032943
C     -0.68199071    -2.11953340    -0.96882087
H      0.85733728     1.65392241     0.20238707
H      1.53180787    -2.64377261    -0.90944797
H     -0.32874954    -3.76925698     0.73305367
H     -2.18316390    -0.52312749    -0.20144989
H     -1.05085271    -2.48227619    -1.91763439
      15
Molecule      18814 -1528.72288066   O=C1CC2C3C1CN23
O     -0.00228701     0.02056289    -0.19853698
C     -0.01732453     1.20717537    -0.01231268
C     -1.26831287     2.10009933     0.12548757
C     -0.71877407     3.42095330     0.62640360
C      0.70337509     3.29624713     1.02193743
C      1.17658401     2.14553267     0.10115345
C      1.01743909     3.19332654    -1.04453753
N      0.32310024     4.17052823    -0.14173295
H     -1.80076286     2.15970194    -0.82984205
H     -1.95996271     1.65952814     0.85080475
H     -1.37160584     4.09609463     1.16707878
H      1.17164703     3.66869925     1.92478339
H      2.13864165     1.65824635     0.23592797
H      1.97702001     3.62065470    -1.34104724
H      0.46110866     2.90160321    -1.94245311
      16
Molecule      18815 -1656.66013872   O=C1CC2C3CC1C23
O      0.00321580     0.00945292     0.15779126
C     -0.01427866     1.20513636     0.02819442
C     -1.27157031     2.09834716    -0.02907955
C     -0.73265763     3.45442954    -0.44675988
C      0.38982294     4.11226472     0.34110034
C      1.15736858     3.08497932     1.17165931
C      1.18329430     2.13828206    -0.08925582
C      0.69217984     3.34454950    -0.93491552
H     -1.96827437     1.69081288    -0.76907364
H     -1.78538058     2.08289471     0.93841089
H     -1.38889588     4.14345899    -0.96580264
H      0.39193389     5.18361823     0.50371177
H      2.16886925     3.42879264     1.39809312
H      0.70019960     2.69910870     2.08987308
H      2.12188834     1.63856501    -0.31495962
H      1.06350487     3.67179732    -1.89626068
      15
Molecule      18816 -1532.92154652   O=C1CC2C3CC1N23
O      0.00627053     0.01957940     0.14890081
C     -0.01805655     1.21436479     0.02528729
C     -1.26481936     2.11406267    -0.03563306
C     -0.68465796     3.46775700    -0.37733239
C      0.42456546     4.06245900     0.41371385
C      1.20681448     3.03420431     1.21739087
C      1.16867267     2.15797270    -0.07409736
N      0.71301780     3.35622470    -0.89581304
H     -1.93945644     1.75384210    -0.81875358
H     -1.81115167     2.07062681     0.91217498
H     -1.29078901     4.16650771    -0.94449728
H      0.52918833     5.13922307     0.50788304
H      2.22384057     3.37510712     1.41826751
H      0.77488162     2.63468579     2.14043653
H      2.09292611     1.69472279    -0.41048804
      15
Molecule      18817 -1529.25877375   O=C1CC2C3CN1C23
O      0.02398506    -0.01952757    -0.04145251
C     -0.00838550     1.17448455    -0.00712379
C     -1.25287774     2.06419547     0.20085457
C     -0.67637208     3.46091585     0.14460047
C      0.56405160     3.82039784     0.97100539
C      1.32264744     2.56090240     1.36796035
N      1.17250862     2.02920880    -0.05956815
C      0.69127905     3.38420732    -0.46675306
H     -1.98528863     1.89125619    -0.59481472
H     -1.73070196     1.78424752     1.14525305
H     -1.30859603     4.30220045    -0.11423084
H      0.68373822     4.80890640     1.39700596
H      2.38026812     2.74040727     1.57277944
H      0.90992163     1.91178780     2.14888433
H      1.05619364     3.86812390    -1.36264565
      14
Molecule      18818 -1461.89688727   O=C1CC2C3OC1C23
O      0.03012222     0.01705997     0.14494955
C     -0.00815482     1.21161813     0.03574030
C     -1.26431481     2.10680710     0.00863111
C     -0.73886324     3.46038066    -0.43576585
C      0.43923067     4.03160122     0.32122759
O      1.07015539     3.01387052     1.10465331
C      1.17698780     2.17662896    -0.09746433
C      0.68280084     3.33238679    -0.98370498
H     -1.98276655     1.69638038    -0.70766541
H     -1.74107113     2.10638551     0.99360800
H     -1.39965015     4.17246933    -0.91636234
H      0.54352828     5.05987207     0.64606716
H      2.16388481     1.73414284    -0.21860854
H      1.04838347     3.66026058    -1.94574941
      15
Molecule      18819 -1529.26693137   O=C1CN2C3CC1C23
O      0.01350915     0.00768023     0.13879322
C     -0.00189279     1.20242903     0.01285348
C     -1.24657549     2.11197530    -0.05630356
N     -0.77474981     3.43549616    -0.47415146
C      0.26634941     4.08281308     0.33986886
C      1.07529530     3.09158748     1.18488846
C      1.17375106     2.16161071    -0.08296800
C      0.61816902     3.35074218    -0.91520011
H     -1.95122258     1.72623499    -0.79991529
H     -1.76477305     2.14025039     0.90767517
H      0.15425490     5.14484354     0.52463159
H      2.05779099     3.49813797     1.43374958
H      0.62059638     2.67713323     2.09083753
H      2.13387724     1.70420361    -0.30439837
H      0.91411311     3.68472877    -1.90177510
      15
Molecule      18820 -1546.70981208   O=C1NC2C3CC1C23
O      0.02605988    -0.04017493    -0.01822006
C      0.02223459     1.16883099    -0.05693390
N     -1.08363733     1.99232084     0.03939815
C     -0.71264495     3.38058800     0.02047645
C      0.42229634     3.89141897     0.91343109
C      1.28927548     2.72639998     1.38500069
C      1.21738561     2.12635856    -0.07287208
C      0.66329573     3.49842112    -0.54414046
H     -1.94687900     1.64551460     0.42574841
H     -1.48080425     4.08566104    -0.27131319
H      0.38002367     4.88040865     1.35494035
H      2.30614068     3.06032877     1.60082920
H      0.93084291     2.09962800     2.20835124
H      2.12657404     1.70620635    -0.49236953
H      0.95064776     4.07560505    -1.41282763
      14
Molecule      18821 -1416.46331919   O=C1NC2C3CN1C23
O      0.02701247    -0.04030669     0.08548904
C      0.00362747     1.15337480    -0.04337484
N     -1.10860581     1.97709475    -0.01929331
C     -0.69995015     3.35109863    -0.06517953
C      0.47535005     3.83083878     0.81153021
C      1.28431868     2.62725488     1.26646650
N      1.18148171     2.02290595    -0.14137176
C      0.67580758     3.35428813    -0.61542448
H     -1.96697336     1.64855475     0.39177077
H     -1.42911983     4.08441066    -0.38439962
H      0.50828092     4.83760666     1.20973718
H      2.32945586     2.86906787     1.46851296
H      0.89372615     1.99142425     2.06806136
H      1.04714173     3.81723172    -1.52041296
      13
Molecule      18822 -1350.43740037   O=C1NC2C3OC1C23
O      0.02604375    -0.03447203    -0.01030024
C      0.00724792     1.17134356    -0.05515540
N     -1.10487765     1.99576444     0.01078549
C     -0.73188652     3.38081047     0.00801121
C      0.45384504     3.80731242     0.89220424
O      1.15860081     2.66007350     1.34121798
C      1.19175457     2.15392678    -0.04517598
C      0.65379152     3.49986799    -0.56865046
H     -1.94059416     1.65680729     0.46213125
H     -1.49231505     4.10620463    -0.25168946
H      0.50714786     4.71045909     1.48863076
H      2.16480512     1.75821116    -0.32382846
H      0.96233009     4.07541208    -1.42995267
      14
Molecule      18823 -1481.16268299   O=C1OC2C3CC1C23
O     -0.02379047     0.01446076     0.18649129
C      0.01751916     1.19188725    -0.00872784
O     -1.11242110     1.97241461    -0.09250439
C     -0.71935978     3.28616074    -0.45702506
C      0.29596857     4.03541689     0.38297501
C      1.13774277     3.04460480     1.18115168
C      1.20871989     2.13341721    -0.10300984
C      0.68970080     3.33807427    -0.92890666
H     -1.51429797     3.83398738    -0.94382291
H      0.17686394     5.09218885     0.58998981
H      2.12615958     3.45285282     1.39940057
H      0.71307537     2.60866956     2.09089060
H      2.14873795     1.64185705    -0.33238637
H      1.04889317     3.71117988    -1.87806919
      13
Molecule      18824 -1350.36460927   O=C1OC2C3CN1C23
O     -0.01603667    -0.01952454     0.06205886
C      0.01169997     1.16707451     0.00807737
O     -1.10752878     1.95766614     0.15284118
C     -0.68927862     3.29895405    -0.01189581
C      0.47857191     3.82782468     0.81687267
C      1.31997237     2.65013623     1.27758523
N      1.18371340     2.01636462    -0.11644803
C      0.65974561     3.32924215    -0.61314352
H     -1.48835982     3.96641715    -0.30184448
H      0.48826752     4.83930403     1.20326872
H      2.36787443     2.90717402     1.43931189
H      0.95905242     2.02795852     2.10263902
H      1.00299149     3.77469225    -1.53696365
      13
Molecule      18825 -1346.89448190   O=C1OC2C3NC1C23
O      0.00243438     0.02073475     0.17925279
C      0.02764233     1.19907517     0.00114707
O     -1.10287917     1.97899848    -0.06042444
C     -0.71923901     3.29014708    -0.43189251
C      0.35585526     3.99834993     0.36838834
N      1.07530474     2.98454549     1.16089911
C      1.20808904     2.16538207    -0.11693120
C      0.67521290     3.34018269    -0.97346187
H     -1.52951559     3.85645360    -0.86962002
H      0.27902486     5.03388411     0.67816686
H      1.99973639     3.34794986     1.37930629
H      2.17134075     1.69795896    -0.29583053
H      0.98967097     3.68926688    -1.94851039
      12
Molecule      18826 -1283.07237634   O=C1OC2C3OC1C23
O      0.00161823     0.02194264     0.19433953
C      0.02144137     1.19775841     0.00012654
O     -1.11035836     1.97598512    -0.07135445
C     -0.73267958     3.28799045    -0.43641138
C      0.36273105     3.95660705     0.38065471
O      1.07546195     2.96929012     1.11430915
C      1.19863618     2.17148132    -0.11341628
C      0.67188359     3.33840213    -0.96733181
H     -1.53921737     3.86185917    -0.87140153
H      0.34373523     4.96970392     0.76335637
H      2.18426264     1.73354013    -0.24293847
H      1.01983539     3.71244937    -1.91958830
      18
Molecule      18827 -1777.46951671   CC1=C2CC3C(C1)C23
C     -0.21444587     1.30912306    -0.21651690
C     -0.04863589    -0.07252175     0.32968286
C     -1.05893266    -0.96092151     0.49755510
C     -1.79101465    -1.34878265    -0.80589369
C     -0.71311187    -2.48935464    -0.82098676
C      0.70416312    -2.22803234    -0.15650644
C      1.26694610    -0.83267510     0.15943533
C     -0.51932575    -2.39406746     0.66519680
H      0.26313665     1.41751597    -1.20020375
H     -1.27014434     1.58050852    -0.30403153
H      0.26244755     2.05078139     0.43825863
H     -2.78490021    -1.79937463    -0.69935156
H     -1.80904742    -0.60224245    -1.60633309
H     -0.82408770    -3.40943356    -1.39153806
H      1.38560826    -3.06532117    -0.30048281
H      1.83498153    -0.36640450    -0.65576146
H      1.94408224    -0.88189897     1.02494676
H     -0.74263505    -3.10548858     1.44965781
      17
Molecule      18828 -1648.63805766   CC1=C2CN3C(C1)C23
C     -0.21959872     1.28849666    -0.25347696
C     -0.03906659    -0.06532312     0.35657268
C     -1.05274655    -0.95056808     0.54925277
C     -1.70557913    -1.39842278    -0.76989205
N     -0.69257080    -2.54765409    -0.76611763
C      0.68659496    -2.23780570    -0.10829278
C      1.26155224    -0.83846659     0.17189951
C     -0.52285193    -2.38009218     0.70307810
H      0.25079433     1.35877304    -1.24418572
H     -1.27884864     1.54484289    -0.34623465
H      0.25105560     2.06439124     0.36481133
H     -2.69097994    -1.87136087    -0.71530631
H     -1.66343528    -0.70814536    -1.61818087
H      1.34776675    -3.07519550    -0.31179479
H      1.82318442    -0.39059842    -0.65644713
H      1.95672470    -0.90712349     1.02141542
H     -0.79938644    -3.14212034     1.42345855
      18
Molecule      18829 -1822.94261789   CC1=CC2C3CC1C23
C     -0.01715424     1.50613497     0.06827717
C     -0.07414841     0.01458691    -0.00263844
C      0.00329953    -0.77712676    -1.08063998
C     -0.00703804    -2.20842630    -0.66384548
C      0.93505050    -2.65851336     0.48581333
C      1.43169744    -1.47582303     1.30788468
C     -0.02784040    -0.86909708     1.23238585
C     -0.50357466    -2.28035886     0.75385573
H      0.87197673     1.85043036     0.61320871
H      0.00646459     1.95542883    -0.92853475
H     -0.88434725     1.91300701     0.60464884
H      0.10954908    -0.44799444    -2.10765464
H     -0.27476481    -2.99470058    -1.36055824
H      1.38724270    -3.64280480     0.45005421
H      1.66340159    -1.79613871     2.32700393
H      2.25012194    -0.85932298     0.91964312
H     -0.42571374    -0.44432192     2.15393126
H     -1.34338997    -2.86474613     1.11019677
      16
Molecule      18830 -1630.14409859   CC1=CC2C3OC1C23
C     -0.00685401     1.50049406     0.07265362
C     -0.10056084     0.01175686    -0.00834585
C     -0.04407556    -0.78467719    -1.08900823
C     -0.03679637    -2.20886564    -0.67780686
C      0.91089648    -2.56627241     0.53027380
O      1.37956317    -1.41577020     1.19371597
C     -0.02058637    -0.89237092     1.20293519
C     -0.53181363    -2.28933458     0.74921737
H      0.91627373     1.81328147     0.57696626
H     -0.01519175     1.95422725    -0.92224823
H     -0.83942307     1.92711014     0.64672762
H      0.08772444    -0.45302575    -2.11232054
H     -0.25227364    -3.01697179    -1.36648681
H      1.52932718    -3.45527662     0.55285660
H     -0.27011206    -0.48960216     2.18417113
H     -1.36153761    -2.87389257     1.12497307
      14
Molecule      18831 -1401.74069202   NC1=NC2C3OC1C23
N      0.01888704     1.33742608     0.10102618
C     -0.01596218    -0.03320596     0.07701286
N     -1.08166469    -0.74533124    -0.02815137
C     -0.65071376    -2.11801744     0.01620239
C      0.54221195    -2.53020816    -0.88782854
O      1.26036160    -1.38524293    -1.32534405
C      1.24412809    -0.88450350     0.06550016
C      0.74861222    -2.25998793     0.57360613
H      0.86654008     1.77413286    -0.22486082
H     -0.82474184     1.78609049    -0.22784124
H     -1.40018946    -2.87296169     0.22009642
H      0.58126219    -3.41615124    -1.51032074
H      2.20334193    -0.45575885     0.35541719
H      1.09192850    -2.85143510     1.41165118
      20
Molecule      18832 -1956.93471481   CC1CC2C3CC1C23
C     -0.15809858     1.56926387     0.00269042
C      0.04471175     0.05468823    -0.00237343
C      0.87564429    -0.49217020    -1.19948944
C      1.61143530    -1.69849418    -0.61761770
C      2.59425581    -1.47507654     0.52329480
C      2.30824310    -0.14855160     1.22553611
C      0.78531123    -0.52209549     1.21874200
C      1.18343309    -1.96508931     0.80068525
H      0.79809816     2.10242696     0.04379955
H     -0.68072579     1.90049543    -0.90110069
H     -0.75443552     1.88764189     0.86483402
H     -0.94324100    -0.42605438    -0.03146659
H      0.23375017    -0.77992711    -2.03813121
H      1.57066655     0.26684991    -1.57934825
H      1.83651247    -2.54601506    -1.25601887
H      3.52413739    -2.03082493     0.56896200
H      2.70933722    -0.14226321     2.24241160
H      2.61104555     0.77891310     0.72604354
H      0.26152862    -0.38393528     2.16557315
H      0.82327849    -2.90559516     1.19584556
      18
Molecule      18833 -1766.39460209   CC1CC2C3OC1C23
C     -0.05597066     1.56190700     0.04523481
C      0.03975137     0.03769204     0.00053520
C      0.84860808    -0.52211830    -1.21127552
C      1.63132227    -1.70259830    -0.63832174
C      2.52601983    -1.40119572     0.54923930
O      2.18814036    -0.13605925     1.12198792
C      0.78492456    -0.57318103     1.18879341
C      1.17993881    -2.00767000     0.78042916
H      0.94413935     1.99737290     0.12940337
H     -0.52711180     1.95575302    -0.86099473
H     -0.64889836     1.90025349     0.90202606
H     -0.97048199    -0.39483107    -0.01103592
H      0.18930257    -0.83956035    -2.02433192
H      1.51971447     0.24363853    -1.61428369
H      1.93337040    -2.52701700    -1.27514768
H      3.53602521    -1.76924029     0.68708586
H      0.36143463    -0.39124570     2.17878196
H      0.85350236    -2.95284512     1.19011276
      18
Molecule      18834 -1768.36623684   CC1OC2C3CC1C23
C     -0.11917057     1.55530366    -0.03649798
C      0.04261808     0.04684542     0.03191920
O      0.82658699    -0.40415268    -1.09129592
C      1.52651923    -1.55124213    -0.66316282
C      2.58922736    -1.40508483     0.41034965
C      2.30862718    -0.13428007     1.20973004
C      0.79327478    -0.53238339     1.23804161
C      1.18974469    -1.94866919     0.73113623
H      0.84402175     2.06652239     0.04083306
H     -0.57967972     1.84196495    -0.98613902
H     -0.76645844     1.90387010     0.77476187
H     -0.95384138    -0.42515158    -0.02214715
H      1.67599180    -2.28804875    -1.44338593
H      3.53034290    -1.94132116     0.35964952
H      2.74745207    -0.18221133     2.20924378
H      2.57356693     0.82189610     0.74791111
H      0.27048687    -0.43632294     2.18899329
H      0.84764535    -2.91460926     1.07752694
      16
Molecule      18835 -1574.80968611   CC1OC2C3OC1C23
C      0.00809692     1.54591213    -0.00094649
C      0.03763953     0.02796382     0.02782904
O      0.77164463    -0.45948681    -1.11657226
C      1.54660210    -1.55036006    -0.69082307
C      2.53041943    -1.31328972     0.44470177
O      2.17639054    -0.11274325     1.13124731
C      0.79321119    -0.58909604     1.20374599
C      1.20620005    -1.99219661     0.70363710
H      1.02221175     1.93707249     0.10283138
H     -0.41357918     1.89732472    -0.94615755
H     -0.61176704     1.93172065     0.81513727
H     -0.98706867    -0.37994448    -0.00172890
H      1.78375765    -2.26051003    -1.47398960
H      3.55914339    -1.65131494     0.49574425
H      0.35765873    -0.45595245     2.19467958
H      0.90962604    -2.96651169     1.06607525
      17
Molecule      18836 -1644.27121927   OC1CC2C3C1CN23
O     -0.04121531     1.41647373    -0.04413504
C      0.02068515    -0.00081526     0.00805506
C      0.62119539    -0.52344716     1.34484525
C     -0.59927566    -0.80239999     2.21322784
C     -1.84174757    -0.38595139     1.53852574
C     -1.41717423    -0.51385851     0.05435398
C     -1.42234082    -2.03865822     0.30918387
N     -1.58012383    -1.85089594     1.79301992
H      0.85702768     1.75895710     0.00216334
H      0.56057059    -0.40134164    -0.86392971
H      1.24286187    -1.41384422     1.20030319
H      1.25416782     0.24260757     1.80470384
H     -0.51365245    -0.74814335     3.29286280
H     -2.67672382     0.15259637     1.96917698
H     -2.05664164    -0.11599544    -0.73173632
H     -2.31948641    -2.53400873    -0.06785621
H     -0.54217248    -2.61623365     0.00080916
      18
Molecule      18837 -1770.30022102   OC1CC2C3CC1C23
O     -0.03818309     1.44029844    -0.07252637
C      0.01696255     0.02619756     0.01509608
C      0.64859902    -0.52393544     1.32855941
C     -0.23513828    -1.71514698     1.68225879
C     -1.71358450    -1.47441345     1.94699957
C     -2.16325928    -0.14841981     1.32996924
C     -1.40153457    -0.54942513     0.02446120
C     -1.24377643    -1.98413921     0.59383530
H      0.86211242     1.77799145    -0.04827914
H      0.56032532    -0.38890752    -0.84966105
H      1.69063924    -0.82723026     1.18377906
H      0.63600050     0.25587987     2.09856580
H      0.19418869    -2.56309888     2.20456794
H     -2.22819166    -2.02044771     2.72969677
H     -3.24365109    -0.13353509     1.16733110
H     -1.86231957     0.78688432     1.81137630
H     -1.94014654    -0.40871343    -0.91187327
H     -1.40898061    -2.92980046     0.09537268
      17
Molecule      18838 -1648.13667760   OC1CC2C3CC1N23
O     -0.02748823     1.43835217    -0.08201459
C      0.01911085     0.02687396     0.01994204
C      0.61527153    -0.52300271     1.34620320
C     -0.32239158    -1.67042176     1.68433056
C     -1.76723287    -1.40277305     1.90038611
C     -2.20251898    -0.08112286     1.28240275
C     -1.40050873    -0.53192692     0.03528083
N     -1.27748241    -1.95249062     0.57484457
H      0.87435405     1.76707391    -0.14159444
H      0.56047746    -0.40713843    -0.83426286
H      1.64497971    -0.87151662     1.22566831
H      0.61375669     0.26284858     2.10892271
H      0.08045893    -2.56652078     2.14582726
H     -2.36221203    -2.01221166     2.57476765
H     -3.27643822    -0.06458930     1.08760519
H     -1.91025564     0.85392191     1.76768191
H     -1.90977445    -0.48275446    -0.92625539
      16
Molecule      18839 -1580.71266768   OC1CC2C3OC1C23
O      0.01293416     1.40879761    -0.05049075
C      0.05030715    -0.00040920    -0.02151552
C      0.72408602    -0.60686531     1.25536524
C     -0.22098831    -1.71188461     1.70596880
C     -1.67838076    -1.33653744     1.88720089
O     -1.96650889    -0.08214117     1.25481487
C     -1.35617058    -0.60525427     0.01970501
C     -1.24759591    -2.01446253     0.62392223
H     -0.59148804     1.66339421     0.66021428
H      0.57848973    -0.31281329    -0.92913154
H      1.71690352    -1.00734028     1.03237668
H      0.84929042     0.17730469     2.00819166
H      0.13971048    -2.53496158     2.31332585
H     -2.31138042    -1.64522460     2.71056355
H     -1.99000946    -0.41841407    -0.84765529
H     -1.49125457    -2.96997273     0.18288767
      17
Molecule      18840 -1643.50503021   OC1CN2C3CC1C23
O     -0.04377910     1.44259148    -0.06601789
C      0.00771129     0.02690550    -0.00881023
C      0.60502314    -0.55003158     1.30791244
N     -0.21789019    -1.71852471     1.67654280
C     -1.63853028    -1.44815564     1.95999146
C     -2.13106346    -0.13533604     1.33562964
C     -1.40555789    -0.55372600     0.01605008
C     -1.20535823    -1.96697423     0.62656105
H      0.85816853     1.77632472    -0.08446980
H      0.55673182    -0.37042843    -0.87751087
H      1.64066559    -0.88248958     1.18518762
H      0.58323070     0.20911749     2.09664106
H     -2.07667306    -1.97067322     2.80348373
H     -3.21688134    -0.14805722     1.21610274
H     -1.83035372     0.81159037     1.79153611
H     -1.96362853    -0.44115602    -0.91204505
H     -1.29011789    -2.94020086     0.15833083
      13
Molecule      18841 -1335.70473305   N=C1C2C3N=CN1C23
N     -0.04016106     1.21605507    -0.19176998
C     -0.04200764    -0.02988355    -0.05566586
C     -1.07583270    -1.06383064     0.11578496
C     -0.58856997    -2.39485121    -0.55125787
N      0.39221912    -2.31456352    -1.62292998
C      1.29801325    -1.54571064    -1.17120315
N      1.08137335    -1.01140237     0.16742498
C      0.02270816    -1.94367885     0.71423469
H      0.91233173     1.58501889    -0.19126000
H     -2.11110495    -0.93264004     0.39702658
H     -1.32278462    -3.18842369    -0.59751067
H      2.16248456    -1.21491161    -1.73493743
H      0.11815434    -2.40838603     1.68622310
      12
Molecule      18842 -1278.16525229   O=C1C2C3C1N=CN23
O      0.00861852     0.06492633    -0.05625311
C     -0.01801499     1.25969351    -0.08169552
C     -1.11757916     2.26980331     0.11891434
C     -0.06254927     3.20805304     0.67938076
C      1.07883770     2.36552282     0.02583590
N      1.25152418     2.90612427    -1.33784344
C      0.16326421     3.50748749    -1.58403078
N     -0.80686193     3.59965285    -0.50833416
H     -2.14683246     2.09116373     0.40117454
H     -0.08475644     3.78858436     1.59274898
H      2.00799957     2.13468359     0.53865625
H     -0.08488587     3.97535296    -2.52970585
      14
Molecule      18843 -1521.81902149   O=C1C2C3C=CC1C23
O      0.01226875     0.06719343    -0.01720641
C     -0.02134780     1.26221852     0.07125610
C     -1.12103053     2.26494517    -0.01061397
C     -0.74229848     3.58935470     0.69555931
C      0.28128326     3.53369311     1.79095983
C      1.35698529     2.87355449     1.35656794
C      1.09341021     2.35879132    -0.04254640
C     -0.06892898     3.24937721    -0.58989691
H     -2.13914454     2.07165549    -0.32190751
H     -1.54629682     4.31686203     0.71008629
H      0.12082863     3.94499252     2.77855653
H      2.23296497     2.60398774     1.93143091
H      1.94632611     2.10709768    -0.66952166
H     -0.11468656     3.77799626    -1.53215557
      13
Molecule      18844 -1396.90259402   O=C1C2C3C=CC1N23
O     -0.00890427     0.04975398     0.01515844
C     -0.02781787     1.24335096     0.09530244
C     -1.10715539     2.27115309     0.01549596
C     -0.71666458     3.55739878     0.70894836
C      0.31344075     3.52734802     1.79568518
C      1.37984490     2.87255836     1.33875505
C      1.05299628     2.35220512    -0.03821543
N     -0.07417939     3.25346022    -0.57228832
H     -2.09351762     2.11946359    -0.40767439
H     -1.46926272     4.34090778     0.67862474
H      0.16949749     3.96644356     2.77301512
H      2.28371661     2.62046502     1.87623455
H      1.86852489     2.17143582    -0.73629482
      13
Molecule      18845 -1396.54177607   O=C1C2C3C=CN1C23
O      0.04937353     0.07011952     0.21857541
C     -0.04966431     1.24676413     0.07533967
C     -1.13225176     2.24901693    -0.07930317
C     -0.69861288     3.58091444     0.64910534
C      0.36447893     3.47292398     1.70529904
C      1.35479849     2.73403644     1.20441986
N      1.02881719     2.26546882    -0.14081792
C     -0.06030677     3.18905740    -0.62186644
H     -2.15996703     2.09308165    -0.37678032
H     -1.47144498     4.34004135     0.67901581
H      0.30937151     3.92773262     2.68371108
H      2.26215588     2.37957434     1.67125936
H      0.00060541     3.69226690    -1.57783761
      12
Molecule      18846 -1283.82601521   O=C1C2C3N=CN1C23
O      0.05420627     0.05451527     0.15687265
C     -0.05247662     1.23229807     0.05782051
C     -1.12245818     2.24275382    -0.05888751
C     -0.65544318     3.57002422     0.64221316
N      0.34689736     3.48349445     1.69640786
C      1.26829749     2.75830196     1.20291163
N      1.04074468     2.27030120    -0.14597067
C     -0.05347726     3.17788177    -0.64093720
H     -2.16078225     2.09416826    -0.32087878
H     -1.41973535     4.33090078     0.73352109
H      2.14978771     2.42848119     1.73945685
H     -0.00166787     3.65515975    -1.60975907
      13
Molecule      18847 -1398.97337527   O=C1C2C=CC3C2N13
O     -0.04269256     0.05226240     0.04150603
C     -0.05738629     1.24207682     0.07419352
C     -1.16973134     2.32115394    -0.01231736
C     -1.38588363     2.75944131     1.42324680
C     -0.27564653     3.35657186     1.86533950
C      0.71331453     3.44199332     0.74627089
C      0.01282118     3.19031615    -0.51629438
N      1.05606496     2.15941032    -0.03325139
H     -2.03959464     2.11103143    -0.62958809
H     -2.25109751     2.46909621     2.00390302
H     -0.06719362     3.69764736     2.86992791
H      1.58743051     4.07934420     0.80004253
H      0.13310424     3.67949371    -1.47413174
      14
Molecule      18848 -1396.48279018   N=C1C2OCC3C2N13
N     -0.09123826     1.25708737     0.01961331
C      0.02391135     0.00734217     0.04416660
C      1.11919340    -1.07458636     0.01954322
O      1.51827820    -1.40544244     1.34033828
C      0.31190675    -1.74696671     2.03666344
C     -0.70911122    -2.05457453     0.94830463
C     -0.03870121    -2.02832408    -0.35080612
N     -1.07142643    -0.94574820    -0.01249624
H      0.82839464     1.70158133    -0.00472594
H      1.99798910    -0.95528853    -0.61217603
H      0.50540717    -2.62208826     2.66530086
H     -0.01166090    -0.91450156     2.67496735
H     -1.54507836    -2.71162716     1.15517320
H     -0.15705632    -2.69184912    -1.19561716
      15
Molecule      18849 -1532.26140656   O=C1C2C3C1CCN23
O     -0.00472595     0.02488100     0.12741430
C     -0.03579918     1.21618785    -0.00775457
C     -1.13845087     2.23675216     0.07145639
C     -0.07131781     3.27889784     0.39320647
C      1.06556194     2.30997461    -0.04636040
C      1.37469435     2.71714731    -1.49309656
C     -0.02040626     3.15710074    -2.00069773
N     -0.86093365     3.40258555    -0.80018848
H     -2.14930184     2.10613221     0.44088311
H     -0.07436714     4.02229224     1.17978512
H      1.92081762     2.13028763     0.60374204
H      2.09522080     3.54136650    -1.52027493
H      1.78834116     1.88882080    -2.07422725
H      0.02202520     4.08799866    -2.57230984
H     -0.49988293     2.39960102    -2.62640484
      16
Molecule      18850 -1660.91026035   O=C1C2C3CCC1C23
O     -0.00147876     0.04278572    -0.16783491
C     -0.03416956     1.22856661     0.01888947
C     -1.13644071     2.23340359     0.05013323
C     -0.77312332     3.38941407     0.99792165
C      0.18170959     3.11553021     2.16100300
C      1.49791034     2.66426729     1.47186903
C      1.06467978     2.32304528     0.03526272
C     -0.08141725     3.31775117    -0.31196615
H     -2.15085530     2.10201071    -0.30687613
H     -1.58361977     4.09853778     1.12943365
H      0.32947415     4.02020948     2.75834464
H     -0.21567562     2.34670239     2.83089966
H      2.22842833     3.48008684     1.45631256
H      1.96532288     1.81047242     1.96998271
H      1.87225072     2.16952721    -0.68008697
H     -0.12297922     4.02063399    -1.13118335
      15
Molecule      18851 -1537.26704959   O=C1C2C3CCC1N23
O     -0.02539684     0.02318221    -0.12328892
C     -0.04401597     1.20965037     0.04844655
C     -1.11860735     2.24324325     0.06370004
C     -0.74075829     3.36678833     0.99105325
C      0.21540185     3.12822504     2.15500379
C      1.51779620     2.67916469     1.44563896
C      1.02900845     2.31317584     0.04538667
N     -0.07671617     3.31640497    -0.30966060
H     -2.09761159     2.17946415    -0.39909891
H     -1.49370358     4.14530834     1.07749097
H      0.35964625     4.04976119     2.72488088
H     -0.16726311     2.37203589     2.84588897
H      2.23664914     3.50208406     1.38696095
H      2.00858113     1.83654224     1.93890750
H      1.79329742     2.22038566    -0.72587304
      15
Molecule      18852 -1539.06674675   O=C1C2C3CCN1C23
O      0.03452579     0.07118109     0.28218903
C     -0.05703933     1.24482121     0.08239150
C     -1.14450686     2.25136053    -0.09114022
C     -0.75424156     3.46340589     0.81656999
C      0.20969634     3.22838760     1.98081768
C      1.47320489     2.66094018     1.26318896
N      0.99392833     2.24948604    -0.08139856
C     -0.05113967     3.24056760    -0.46755397
H     -2.15126936     2.12670494    -0.46873747
H     -1.52817147     4.21983405     0.89206204
H      0.42254134     4.16880643     2.49782344
H     -0.19525255     2.52882398     2.71790715
H      2.24574937     3.42557055     1.14473524
H      1.91171483     1.79879798     1.76888492
H      0.04496436     3.87504942    -1.33668282
      14
Molecule      18853 -1467.93227334   O=C1C2C3COC1C23
O     -0.00073600     0.03217258    -0.18741571
C     -0.03069778     1.21177715     0.02349332
C     -1.13043393     2.22597897     0.06496758
C     -0.73245171     3.37642163     0.99695775
C      0.30738223     3.09070008     2.07690119
O      1.47457805     2.65567133     1.37311706
C      1.06321806     2.32919293     0.05628197
C     -0.07570527     3.30766879    -0.32837937
H     -2.15044143     2.10287653    -0.27752376
H     -1.51105787     4.10657154     1.18343406
H      0.56054305     3.99360713     2.64388263
H     -0.02759674     2.31657520     2.77928445
H      1.93619017     2.20002253    -0.58103494
H     -0.11740363     4.01819039    -1.14017853
      14
Molecule      18854 -1468.64324157   O=C1C2C3OCC1C23
O     -0.00341841     0.03852577    -0.11495154
C     -0.04337597     1.22760980     0.03454529
C     -1.14561023     2.23097558     0.04381711
C     -0.73102024     3.40817721     0.94697646
O      0.14008625     3.18137324     2.02247775
C      1.39080491     2.74755326     1.46988846
C      1.05362824     2.32584188     0.03506063
C     -0.08240194     3.31305718    -0.36595490
H     -2.16889206     2.09771399    -0.28624435
H     -1.50673367     4.13178079     1.16622750
H      2.11764696     3.57196163     1.48612579
H      1.77173892     1.92332977     2.07974762
H      1.90243704     2.16643980    -0.62736129
H     -0.10723594     3.99909296    -1.19975046
      15
Molecule      18855 -1539.40622937   O=C1C2CCC3C2N13
O     -0.00102589     0.02877381     0.02399497
C     -0.04087687     1.21942637     0.05266330
C     -1.14248388     2.28562125     0.02970694
C     -1.51054346     2.63771360     1.48547146
C     -0.14650669     3.01358512     2.12136745
C      0.75652348     3.29837229     0.92449627
C      0.01765869     3.24209988    -0.33638699
N      1.06589538     2.15785274    -0.02791869
H     -1.97704368     2.13418982    -0.65297677
H     -2.19658144     3.49062044     1.49686659
H     -2.00026468     1.80288305     1.99304180
H     -0.21945738     3.89970118     2.75824832
H      0.26151860     2.20478565     2.73578957
H      1.62166475     3.94156635     1.04167627
H      0.12263383     3.86859747    -1.21122762
      13
Molecule      18856 -1344.43589981   O=C1C2OCC3C2N13
O     -0.00129749     0.01246694    -0.02343964
C     -0.04291283     1.19835004     0.04836180
C     -1.14234064     2.29094216     0.05244981
O     -1.49912666     2.62700050     1.38289941
C     -0.28195797     2.99246044     2.04261063
C      0.71227914     3.28158016     0.92510801
C      0.01258890     3.23166201    -0.35354543
N      1.06363350     2.14846334    -0.01301216
H     -2.03685142     2.16511845    -0.55385720
H     -0.46634569     3.88267734     2.65287160
H      0.06315846     2.18003696     2.69526031
H      1.55373004     3.94017851     1.10357169
H      0.12355928     3.86360891    -1.22251958
      18
Molecule      18857 -1819.78499024   CC1C2C3C=CC1C23
C     -0.03716339     1.60521396    -0.02245054
C      0.09529819     0.08852325    -0.01888040
C      0.71525093    -0.65415999    -1.19800085
C      2.26495017    -0.76399729    -1.10091243
C      3.00121191     0.14620698    -0.17813389
C      2.39742572     0.15097230     1.01584305
C      1.13431613    -0.67127341     0.92971661
C      1.37344821    -1.64634555    -0.27118306
H      0.92142666     2.09533681    -0.20807682
H     -0.73318912     1.92066087    -0.80829542
H     -0.42999756     1.97298183     0.93267766
H     -0.88199329    -0.36675917     0.17414002
H      0.23730551    -0.82916540    -2.15556349
H      2.74024122    -1.16872530    -1.98727070
H      3.86565127     0.72978605    -0.47041899
H      2.65654339     0.77104719     1.86529318
H      0.72842087    -1.05264950     1.86574762
H      1.36810001    -2.72967299    -0.26782085
      17
Molecule      18858 -1697.47837466   CC1C2C3C=CC1N23
C     -0.05968276     1.62306962    -0.01476297
C      0.09710914     0.10949243    -0.02268946
C      0.77560013    -0.61922291    -1.17187000
C      2.27550079    -0.74862472    -1.04283810
C      3.01982971     0.14354001    -0.11263010
C      2.38380727     0.14826062     1.06037061
C      1.12158043    -0.65669732     0.90559644
N      1.39491824    -1.63522692    -0.24766266
H      0.89961427     2.13069223    -0.14129856
H     -0.71769370     1.93991968    -0.83159393
H     -0.50919568     1.96988644     0.92253904
H     -0.87678516    -0.36742911     0.12621916
H      0.28155840    -0.91374711    -2.09436537
H      2.78606011    -1.23106969    -1.87121028
H      3.91273143     0.69083318    -0.38497394
H      2.62645259     0.73803858     1.93502937
H      0.71934215    -1.12628303     1.80240591
      17
Molecule      18859 -1691.05958030   CN1C2C3C=CC1C23
C     -0.06037034     1.54359086    -0.04013916
N      0.10221299     0.09683277    -0.01408348
C      0.65497208    -0.56672776    -1.16016423
C      2.25325433    -0.60120798    -1.16923550
C      2.94775993     0.32599102    -0.25084151
C      2.37381401     0.27737516     0.96340380
C      1.14584552    -0.59164510     0.87240551
C      1.41937787    -1.54318655    -0.33714867
H      0.84323411     2.09963225    -0.32909735
H     -0.85243269     1.78101178    -0.75930673
H     -0.38674707     1.89258193     0.94523663
H      0.10475661    -0.66644982    -2.08950318
H      2.70172275    -0.94920208    -2.09223548
H      3.75127863     0.98588315    -0.55556612
H      2.60631190     0.91089923     1.81019432
H      0.71775433    -0.97814787     1.79727167
H      1.44996399    -2.62477018    -0.34793685
      15
Molecule      18860 -1459.02038387   NC1C2C3C1N=CN23
N      0.06533319     1.36657457     0.18779726
C     -0.00333781    -0.06726048    -0.02180541
C     -1.46746404    -0.50869792    -0.14630891
C     -1.35740143    -0.62253814    -1.62605768
C      0.20048499    -0.60802072    -1.49955801
N      0.61006324    -2.01466334    -1.36176273
C     -0.42636181    -2.59978962    -0.91723108
N     -1.64397760    -1.83183496    -0.84007122
H      1.01827370     1.69243907     0.05465174
H     -0.51178375     1.85560806    -0.49165225
H      0.62089575    -0.56881278     0.72455098
H     -2.28400944    -0.18941352     0.49007057
H     -2.01643565    -0.33237591    -2.43658382
H      0.82821453    -0.02655105    -2.17191232
H     -0.45828500    -3.63915810    -0.60839157
      14
Molecule      18861 -1393.79140207   OC1C2C3C1N=CN23
O      0.02508641     1.31596649     0.12783583
C      0.01066321    -0.08657452     0.00178990
C     -1.45644315    -0.50939786    -0.11958402
C     -1.35192556    -0.59354967    -1.59731458
C      0.20545897    -0.59361771    -1.47878596
N      0.60924274    -2.00513464    -1.37213652
C     -0.42932316    -2.59250740    -0.93513520
N     -1.64162331    -1.81945835    -0.83469641
H      0.94032013     1.60847895     0.06469194
H      0.64379688    -0.57913278     0.75136602
H     -2.26423027    -0.19149753     0.52725736
H     -2.01113666    -0.27442348    -2.39553786
H      0.83305819     0.00305526    -2.13712969
H     -0.46710573    -3.63974006    -0.65447541
      16
Molecule      18862 -1637.88944797   OC1C2C3C=CC1C23
O      0.05500632     1.42859596     0.07463656
C     -0.02344556     0.03609575    -0.03092230
C     -1.36177304    -0.68168969     0.01449844
C     -2.03743643    -0.74970370    -1.37949783
C     -1.58660925     0.19769470    -2.44200777
C     -0.24929520     0.17848833    -2.51765201
C      0.29031613    -0.69939560    -1.41581446
C     -0.88434871    -1.65675369    -1.04295006
H     -0.49656594     1.79248991    -0.62850082
H      0.64013172    -0.37208732     0.73472293
H     -1.95364512    -0.86649064     0.90321879
H     -3.04903051    -1.13851922    -1.37014860
H     -2.26247680     0.80629339    -3.03033000
H      0.37052954     0.80140422    -3.15043297
H      1.29983523    -1.08769490    -1.53670536
H     -0.89507709    -2.73918853    -1.05055649
      15
Molecule      18863 -1511.50904091   OC1C2C3C=CC1N23
O     -0.07284052     1.51068888    -0.01091354
C     -0.03499549     0.11056114    -0.08003636
C     -1.35946358    -0.60766341    -0.06096807
C     -2.00171207    -0.76041930    -1.41613120
C     -1.59487781     0.13520763    -2.53312768
C     -0.26329180     0.14962393    -2.59213880
C      0.25825650    -0.65591165    -1.43644758
N     -0.86162093    -1.63403185    -1.06178103
H      0.81650607     1.83550448     0.16131418
H      0.60470959    -0.31770316     0.70131462
H     -1.89254291    -0.89387523     0.84057627
H     -2.97088100    -1.25043763    -1.42281216
H     -2.29302112     0.68361752    -3.15093363
H      0.35734691     0.74880004    -3.24512194
H      1.23805119    -1.11989112    -1.54397096
      18
Molecule      18864 -1775.28264621   CC1C2C3CC=C1C23
C      0.21515578     1.51387471     0.26945827
C      0.01414884     0.02596568     0.04807603
C      0.70947524    -0.74396000    -1.14612656
C      2.11023312    -1.45963591    -0.92391838
C      3.07004070    -1.14965574     0.24046568
C      2.05023235    -0.66954054     1.27080451
C      0.81025427    -1.01083492     0.86574442
C      0.86063515    -1.98775805    -0.32347025
H      1.27582994     1.78204454     0.26203544
H     -0.28788874     2.08628872    -0.51761055
H     -0.20826950     1.83133167     1.22880665
H     -1.05730901    -0.20190736    -0.03083272
H      0.33927616    -0.69532986    -2.16862146
H      2.49947410    -1.89042038    -1.84548544
H      3.66958473    -2.03897963     0.48481027
H      3.77790264    -0.33360113     0.04851924
H      2.25009900     0.22959035     1.84606247
H      0.38689547    -2.95612502    -0.41563047
      17
Molecule      18865 -1648.01431325   CC1N2C3CC=C1C23
C      0.18391724     1.49343972     0.25632824
C      0.01501549    -0.00034692     0.09467737
N      0.64136816    -0.67527327    -1.14973165
C      2.06856197    -1.28971906    -0.98005695
C      3.07198181    -0.96303010     0.14307174
C      2.09237121    -0.60829448     1.25422946
C      0.85433880    -1.01239456     0.89135873
C      0.89547086    -1.90154245    -0.35366402
H      1.23662000     1.78725386     0.25571526
H     -0.32148010     2.01057385    -0.56557660
H     -0.26771359     1.83175715     1.19491111
H     -1.04693710    -0.25776916     0.01153857
H      2.41810170    -1.58686203    -1.96490138
H      3.73858251    -1.82725743     0.28001652
H      3.71405601    -0.09519061    -0.04748906
H      2.24762744     0.30409022     1.82254567
H      0.40533072    -2.85019111    -0.54248814
      16
Molecule      18866 -1591.01825569   OC1C2C3CC=C1C23
O      0.13813075     1.37344112    -0.53538772
C      0.10706246     0.03599929    -0.13177290
C     -1.27428384    -0.69007046    -0.07339272
C     -1.80946603    -1.46210149    -1.34338284
C     -1.30651119    -1.21055377    -2.77746637
C      0.10815744    -0.74568523    -2.45165551
C      0.41412809    -1.06594458    -1.17855961
C     -0.65881575    -1.97718365    -0.56125623
H      0.90327189     1.79943063    -0.13933336
H      0.59498737    -0.09263499     0.84506154
H     -1.95518030    -0.58418347     0.76822827
H     -2.80841142    -1.86523263    -1.18333463
H     -1.42285091    -2.12074096    -3.38323072
H     -1.82380747    -0.40328991    -3.30977016
H      0.49938655     0.15144729    -2.92030395
H     -0.52203325    -2.91742372    -0.04505369
      14
Molecule      18867 -1365.83648274   OC1C2C3CN=C1N23
O      0.16713003     1.40470114    -0.23287967
C      0.03186201     0.06753299     0.01332064
C     -1.34775608    -0.73978956    -0.07990938
C     -1.77859394    -1.38010267    -1.40801330
C     -1.18374152    -0.97425136    -2.76145697
N      0.12669246    -0.42450410    -2.32272092
C      0.28670984    -0.88988709    -1.14327903
N     -0.64805907    -1.93429920    -0.65090503
H      0.07219556     1.50496913    -1.19445920
H      0.46106020    -0.16800034     0.99010892
H     -1.97573308    -0.86409719     0.80112979
H     -2.71234841    -1.93724473    -1.36936853
H     -1.11800333    -1.85132775    -3.41999301
H     -1.72096937    -0.18585932    -3.29677001
      15
Molecule      18868 -1459.88195437   OC1C2C3N2CC=C13
O      0.12261742     1.36693728    -0.59291511
C      0.11476605     0.04817315    -0.14210966
C     -1.26235767    -0.71538223    -0.05795425
C     -0.62989958    -1.97321929    -0.51719034
N     -1.80721602    -1.52208592    -1.22834540
C     -1.32945781    -1.26029776    -2.61721651
C      0.10492717    -0.79221126    -2.41345202
C      0.46244516    -1.08325536    -1.14687881
H      0.84216976     1.83978484    -0.16610132
H      0.58074110    -0.03662286     0.84961247
H     -1.97698067    -0.57346113     0.74619123
H     -0.54194617    -2.93999049    -0.03770841
H     -1.49768204    -2.18259570    -3.18749254
H     -1.89947187    -0.45879170    -3.10069248
H      0.46404134     0.09416837    -2.92561797
      20
Molecule      18869 -1956.57013181   CC1C2C3CCC1C23
C     -0.26545568     1.57181580     0.06431953
C      0.05304040     0.08115851    -0.00668846
C      0.63023358    -0.55563315    -1.27535594
C      2.14607049    -0.43350290    -1.36116176
C      2.88560189     0.64522799    -0.57272344
C      2.45703108     0.39108426     0.90027428
C      1.25023352    -0.55362474     0.79272164
C      1.53622380    -1.45317800    -0.44446795
H      0.58920890     2.20142106    -0.19630197
H     -1.07658374     1.82028154    -0.62987597
H     -0.59690486     1.85661548     1.06977200
H     -0.85095426    -0.47895663     0.26079752
H      0.05671441    -0.81653553    -2.15900543
H      2.56706498    -0.77601557    -2.30090255
H      3.96791767     0.53417703    -0.69747816
H      2.63377446     1.65526484    -0.91185695
H      3.26367794    -0.10436933     1.45221018
H      2.21889109     1.31450040     1.43769330
H      0.97872841    -1.03683673     1.73204574
H      1.68809748    -2.52374281    -0.47573489
      18
Molecule      18870 -1768.03365682   CC1C2C3COC1C23
C     -0.25754432     1.58299652    -0.01052333
C      0.02410527     0.09100340    -0.12819419
C      0.73281077    -0.51602477    -1.34938168
C      2.24776418    -0.41727749    -1.23986978
C      2.86881175     0.56841760    -0.26287033
O      2.22690779     0.31477881     0.99271263
C      1.14068097    -0.57173231     0.75193850
C      1.52299545    -1.46421854    -0.45337852
H     -0.92833660     1.91430591    -0.81124692
H     -0.74359970     1.81120818     0.94451005
H      0.65421502     2.18137194    -0.06470048
H     -0.90453727    -0.47150267     0.02979108
H      0.26827727    -0.73458724    -2.30490753
H      2.81266495    -0.71077268    -2.11727471
H      3.94677835     0.39145368    -0.15142317
H      2.72695566     1.61637570    -0.55677929
H      0.84662132    -1.01761926     1.70147433
H      1.67955005    -2.53299100    -0.49411515
      18
Molecule      18871 -1766.54520436   CC1C2C3OCC1C23
C     -0.14774065     1.59258231    -0.01842836
C      0.06429996     0.08255064    -0.02931798
C      0.74431938    -0.57905203    -1.23230273
C      2.25182306    -0.47183267    -1.09959010
O      2.81194041     0.54971917    -0.29947316
C      2.37759293     0.30017221     1.04595432
C      1.14955068    -0.59326676     0.89078888
C      1.54321765    -1.50706894    -0.30341076
H      0.77833019     2.12692532    -0.24306281
H     -0.88845631     1.87601243    -0.77468810
H     -0.52422488     1.93643835     0.95205524
H     -0.88901541    -0.42509747     0.15455915
H      0.27435448    -0.81332688    -2.18205405
H      2.86514524    -0.72981298    -1.95465980
H      3.17372922    -0.20340708     1.61578524
H      2.16373147     1.26322094     1.52039071
H      0.79752279    -1.04739520     1.81655584
H      1.70664054    -2.57610190    -0.31292566
      17
Molecule      18872 -1640.79356179   CC1C2OCC3C2N13
C     -0.34374002     1.56057242     0.02841536
C      0.03120598     0.09038830     0.04622992
C      0.99862955    -0.51949568    -1.00207198
O      1.98935413     0.41503903    -1.40902668
C      2.75158949     0.75728929    -0.24515744
C      2.33469480    -0.24069781     0.81904326
C      1.58625656    -1.32880981     0.17511874
N      0.89687901    -0.43016340     1.17787919
H      0.49988381     2.20843084    -0.21369866
H     -1.12343523     1.74109793    -0.71927976
H     -0.73990082     1.85362201     1.00628488
H     -0.87843123    -0.51901312     0.09490332
H      0.59563734    -1.00907289    -1.88800870
H      3.82073577     0.65315657    -0.47216029
H      2.56794331     1.79865615     0.04608507
H      2.99897395    -0.42991021     1.65486369
H      1.70872237    -2.39661440     0.30390115
      17
Molecule      18873 -1635.17735204   CN1C2C3OCC1C23
C     -0.19514932     1.52463818    -0.01535271
N      0.07674380     0.09281852    -0.03419516
C      0.70169919    -0.48814686    -1.21639636
C      2.21765944    -0.31379907    -1.18001387
O      2.75498688     0.71467124    -0.37409537
C      2.34699982     0.44345203     0.97443602
C      1.15503211    -0.49908478     0.82359142
C      1.57906866    -1.39353444    -0.36958108
H      0.66966368     2.15796814    -0.25933937
H     -0.98557193     1.73214593    -0.74497328
H     -0.57926657     1.80857174     0.97051624
H      0.13363666    -0.69757045    -2.11827196
H      2.81033108    -0.53123710    -2.06107193
H      3.16263629    -0.03164510     1.54204389
H      2.09561643     1.39477108     1.45400340
H      0.80064843    -0.95369642     1.75127985
H      1.76251689    -2.45788041    -0.38600334
      17
Molecule      18874 -1643.82443253   OC1C2C3C1CCN23
O     -0.06065796     1.39975244     0.01040709
C      0.01937547    -0.01085619     0.00788987
C     -1.41129541    -0.55661528    -0.04687041
C     -1.27723039    -0.85967087    -1.50435260
C      0.26125574    -0.63538446    -1.40750910
C      0.83903420    -2.04593474    -1.27014576
C     -0.25548482    -2.75519749    -0.42855980
N     -1.48405848    -1.93538959    -0.54754975
H      0.83061595     1.74803376    -0.09374854
H      0.67702785    -0.36928641     0.81553065
H     -2.24577788    -0.17098932     0.52861765
H     -1.94750144    -0.71351266    -2.34235482
H      0.75088642     0.02474844    -2.12371959
H      0.95567366    -2.52105179    -2.25016515
H      1.81656576    -2.05273371    -0.77661958
H     -0.47676560    -3.75837053    -0.80341617
H      0.02177040    -2.85163059     0.62560743
      18
Molecule      18875 -1773.65802419   OC1C2C3CCC1C23
O      0.24241984     1.37668890     0.22184542
C      0.01220258     0.00458462    -0.00989495
C     -1.39746814    -0.57012348    -0.00435405
C     -2.08783903    -0.40923984    -1.35256550
C     -1.63319112     0.67944722    -2.32448561
C     -0.11963235     0.38974566    -2.54029604
C      0.23755072    -0.61538601    -1.43645776
C     -1.03717638    -1.46518053    -1.19150722
H     -0.44154383     1.87788905    -0.23169329
H      0.63404778    -0.52166382     0.71975399
H     -1.97222886    -0.82097224     0.88064144
H     -3.12957357    -0.71212172    -1.35549043
H     -2.19216483     0.61067666    -3.26317945
H     -1.81719822     1.68906233    -1.93586801
H      0.05104629    -0.05321663    -3.52673496
H      0.49663224     1.29120717    -2.47276656
H      1.18888163    -1.12699968    -1.58191907
H     -1.16677284    -2.53141822    -1.31302808
      17
Molecule      18876 -1651.28991268   OC1C2C3CCC1N23
O      0.02470403     1.47365440     0.12316568
C     -0.01037039     0.06930373    -0.02757210
C     -1.38610139    -0.55380626    -0.05422897
C     -2.04453770    -0.43193979    -1.37992120
C     -1.62753291     0.65785818    -2.35838177
C     -0.11806001     0.37507813    -2.56932683
C      0.21803694    -0.57783616    -1.42779905
N     -1.00345738    -1.47043562    -1.21434164
H      0.93277042     1.74080097     0.29641912
H      0.61172302    -0.42380107     0.72955392
H     -1.91752565    -0.92876257     0.81538355
H     -3.05235465    -0.83237251    -1.43766372
H     -2.19270366     0.57491674    -3.29092599
H     -1.80009232     1.65435870    -1.94599352
H      0.06340562    -0.11212555    -3.53219801
H      0.48699561     1.28433517    -2.52650468
H      1.13669919    -1.15117874    -1.55507593
      16
Molecule      18877 -1585.57774859   OC1C2C3COC1C23
O      0.17553467     1.39088083     0.18186776
C     -0.01503089     0.01089741     0.03250345
C     -1.42610888    -0.59459875    -0.00790456
C     -2.06312832    -0.42654135    -1.37302985
C     -1.52651398     0.64027068    -2.31021450
O     -0.10399499     0.42214768    -2.36178678
C      0.22071042    -0.58055070    -1.39205484
C     -1.01238211    -1.47836670    -1.19263569
H      0.24216978     1.74223624    -0.71673582
H      0.58569903    -0.51215336     0.78475745
H     -2.02600644    -0.86518850     0.85310279
H     -3.10144902    -0.72435149    -1.46112738
H     -1.93594625     0.53091273    -3.32198363
H     -1.73276277     1.65880043    -1.95932545
H      1.19429244    -0.99847604    -1.64150812
H     -1.11744540    -2.53953234    -1.36579340
      16
Molecule      18878 -1581.30754666   OC1C2C3OCC1C23
O      0.01163140     1.46629827     0.08745843
C     -0.02386940     0.06353110    -0.04346134
C     -1.40067731    -0.56887100    -0.00550648
C     -2.05562986    -0.50553288    -1.37198041
O     -1.69266969     0.49688750    -2.28729158
C     -0.29283817     0.34132024    -2.55054808
C      0.21738477    -0.59119826    -1.45199393
C     -0.99209856    -1.51671389    -1.15930092
H      0.92223460     1.73618430     0.24205968
H      0.62537054    -0.41807355     0.69988317
H     -1.96983444    -0.79149861     0.89034378
H     -3.10052273    -0.78406926    -1.43811471
H     -0.14096063    -0.08434132    -3.55338767
H      0.17705619     1.32839568    -2.50115522
H      1.19763241    -1.02873220    -1.63889565
H     -1.05809756    -2.59141924    -1.25228174
      20
Molecule      18879 -1976.87257317   C1C2CC3CC1C2C3
C     -0.02602329     1.56359321     0.06501467
C      1.51708433     1.49736429    -0.02950381
C      2.14515885     1.13181730     1.34199984
C      1.86844111    -0.38580021     1.44634759
C      0.33864842    -0.59914921     1.37679152
C     -0.02734762     0.01752953     0.00024501
C      1.37570391     0.08503134    -0.71322474
C      2.30098788    -0.86542631     0.04375949
H     -0.46481470     2.03931958     0.94955713
H     -0.46872333     2.00759052    -0.83204742
H      2.03856303     2.30296392    -0.54975116
H      3.22458537     1.31988977     1.33992031
H      1.71163055     1.70819274     2.16626593
H      2.35379720    -0.87531104     2.29351532
H      0.10487674    -1.66935926     1.40000407
H     -0.20211506    -0.12553102     2.20312703
H     -0.86466442    -0.47883104    -0.49383462
H      1.37478906     0.06408977    -1.80234125
H      3.36283368    -0.69153761    -0.16151838
H      2.07804097    -1.92259025    -0.13677329
      18
Molecule      18880 -1792.08107469   C1C2CC3CC1C2O3
C     -0.03030133     1.56598921     0.06036715
C      1.51509694     1.51841901    -0.02288170
C      2.14994039     1.15444805     1.34082251
C      1.86976813    -0.36480303     1.38996527
C      0.34229102    -0.60067982     1.37531499
C     -0.02964505     0.01855360     0.00659306
C      1.39929965     0.07964198    -0.65069789
O      2.25163357    -0.78401549     0.07094461
H     -0.47472424     2.04101095     0.94085395
H     -0.47353629     2.00482150    -0.83845267
H      2.03790980     2.31037649    -0.55972257
H      3.22957639     1.32760872     1.33199566
H      1.71446989     1.70714182     2.17840922
H      2.43316393    -0.93047137     2.13233051
H      0.13744694    -1.67467650     1.39100594
H     -0.18085435    -0.13310940     2.21457290
H     -0.84695823    -0.49068666    -0.50468113
H      1.51065597    -0.05614231    -1.72422968
      18
Molecule      18881 -1789.02698611   C1C2CC3CC2C1O3
C     -0.02984310     1.54034877     0.07904897
C      1.51619706     1.47908245    -0.01152857
C      2.10185157     1.05145862     1.36068988
C      1.75485875    -0.45185998     1.37173859
C      2.25478059    -0.91191220    -0.00842654
C      1.37437522     0.08612219    -0.75026088
C     -0.00609851    -0.00018892    -0.01620642
O      0.32810857    -0.58540814     1.25186484
H     -0.48043236     1.97485621     0.97577453
H     -0.47647861     1.98802885    -0.81438542
H      2.04927558     2.29937580    -0.49362044
H      3.18690294     1.19475810     1.40560922
H      1.65004774     1.59165335     2.19711829
H      2.07823618    -1.01623012     2.24677193
H      3.32612353    -0.75138985    -0.15839549
H      2.00474600    -1.95596068    -0.21478959
H      1.36061733     0.09308331    -1.83820729
H     -0.85737390    -0.54041218    -0.43560259
      16
Molecule      18882 -1606.39035515   C1C2CC3OC1C2O3
C     -0.03693229     1.54416701     0.07302557
C      1.51102521     1.50146458    -0.00575812
C      2.10702742     1.06772901     1.35611889
C      1.76276405    -0.43460558     1.31110996
O      0.34502424    -0.57637282     1.25685046
C     -0.01193051     0.00344912    -0.00590348
C      1.39772948     0.08362609    -0.69452708
O      2.20979864    -0.81977075     0.02163851
H     -0.49204908     1.98225567     0.96454482
H     -0.48626819     1.98327409    -0.82316293
H      2.04572185     2.31107899    -0.50098987
H      3.19170499     1.20100423     1.39022649
H      1.65363635     1.57877688     2.20830202
H      2.16978781    -1.08644914     2.08253680
H     -0.84877743    -0.55329022    -0.42867242
H      1.50133887    -0.02779848    -1.77010750
      18
Molecule      18883 -1790.85303866   C1C2OC3CC1CC23
C      0.00893746     1.58839161    -0.01704927
C      1.51570381     1.92176801     0.00451336
O      2.02642159     1.74326872     1.34884009
C      2.17671835     0.32913075     1.07039200
C      0.82695050    -0.38251581     1.30198717
C      0.03899639     0.03948738     0.03556788
C      1.07475692    -0.27022052    -1.06953862
C      2.18342780     0.59279129    -0.46757350
H     -0.50491542     2.05576500     0.82697958
H     -0.46135521     1.93251590    -0.94560755
H      1.79757123     2.88740612    -0.42064092
H      3.03917282    -0.10408722     1.58142717
H      0.95136987    -1.47128200     1.33239794
H      0.37241565    -0.05805927     2.24166465
H     -0.93622545    -0.43807760    -0.07321792
H      1.33941038    -1.33099273    -1.12789303
H      0.75965600     0.06586152    -2.06273793
H      3.14875897     0.66102294    -0.96428069
      16
Molecule      18884 -1605.20310724   C1C2OC3CC1OC23
C      0.00969146     1.59456692    -0.01278529
C      1.52262953     1.87865864     0.00790799
O      2.04605073     1.68829843     1.34378407
C      2.13624495     0.26426732     1.10135509
C      0.76791509    -0.40028229     1.33834897
C      0.04071786     0.04772502     0.04694536
O      1.01831086    -0.26579093    -0.96453794
C      2.08374766     0.49168996    -0.44407150
H     -0.49864785     2.07019032     0.82843666
H     -0.44762591     1.92134716    -0.95135570
H      1.84815621     2.81774158    -0.44154832
H      2.99272348    -0.19355699     1.59804079
H      0.84938846    -1.49103274     1.35989026
H      0.30654993    -0.04824509     2.26327750
H     -0.89431696    -0.46227813    -0.18131865
H      2.97851962     0.41748356    -1.05575634
      16
Molecule      18885 -1604.57120520   C1C2OC3CC2C1O3
C     -0.01396171     1.54376685     0.10062980
C      1.52406858     1.44356396    -0.02280237
O      2.07757301     1.03213086     1.24163819
C      1.79131191    -0.35861553     1.30690303
C      2.27045497    -0.88547873    -0.05185256
C      1.35371118     0.07898105    -0.78670190
C     -0.00859641     0.00109064    -0.00394719
O      0.38506281    -0.56078129     1.26245836
H     -0.41430881     1.98111994     1.01668845
H     -0.46293507     2.00927026    -0.78247280
H      2.11523989     2.26899291    -0.42112232
H      2.19023790    -0.77039613     2.23183858
H      3.33409797    -0.70620798    -0.22051939
H      2.02498905    -1.93828154    -0.20441623
H      1.31934915     0.10130054    -1.87244123
H     -0.87340034    -0.54377528    -0.38435611
      17
Molecule      18886 -1656.78626812   C1C2OC3CC2N1C3
C      0.01079172     1.51718536     0.07227819
C      1.53571099     1.44308996    -0.05472487
O      2.11522009     1.10246331     1.21627895
C      1.85394414    -0.30231364     1.39212643
C      2.24574360    -0.88816263     0.02589399
C      1.31103338     0.05141894    -0.71448793
N     -0.04975517     0.01158864     0.00684458
C      0.32953168    -0.51091704     1.35585775
H     -0.39457505     1.96382095     0.98446290
H     -0.48296859     1.94902928    -0.80481003
H      2.12144218     2.24616823    -0.51039070
H      2.38617621    -0.64920923     2.27792340
H      3.29754736    -0.72222279    -0.21788295
H      1.99201603    -1.94418080    -0.09307325
H      1.22331360    -0.01052154    -1.79744321
H      0.07021215    -1.57279651     1.43772346
H     -0.20183327     0.03449166     2.13941607
      17
Molecule      18887 -1658.65624634   C1C2OC3CN1CC23
C      0.02449136     1.51280265    -0.00661232
C      1.52775850     1.87627161     0.00123164
O      2.04367426     1.69009935     1.34390049
C      2.15923270     0.27321913     1.05634649
C      0.77196127    -0.38471487     1.24231440
N      0.00514856     0.02060708     0.02745094
C      1.00265573    -0.28320408    -1.03113196
C      2.16913295     0.54011272    -0.47837748
H     -0.49573823     1.93517856     0.85568943
H     -0.47265081     1.84669487    -0.92388915
H      1.80095962     2.84367409    -0.42592135
H      2.99833476    -0.19596798     1.57474526
H      0.83702274    -1.47801756     1.26440053
H      0.28136422    -0.03757057     2.15413094
H      1.20188151    -1.35776773    -1.07844619
H      0.64541710     0.05485897    -2.00822464
H      3.12512583     0.57694817    -0.99456065
      17
Molecule      18888 -1689.66650928   CC12CC3C4C1C2N34
C     -0.01536257     1.45843637     0.07503622
C     -0.04426506    -0.04623206     0.00849328
C     -1.24975501    -0.81216188    -0.50893380
C     -0.70215188    -2.21368209    -0.38581404
C      0.23686340    -2.31852650     0.76065026
C      0.68474965    -0.88088721     1.06129470
C      1.19415272    -0.82731215    -0.35546764
N      0.77562785    -2.25451542    -0.63825663
H      0.94821281     1.81974127     0.44851142
H     -0.17473964     1.90111830    -0.91464193
H     -0.79399666     1.84309915     0.74311326
H     -2.14475852    -0.66536262     0.10651583
H     -1.49145626    -0.54764779    -1.54467521
H     -1.24442153    -3.08010227    -0.74756658
H      0.38046293    -3.19101886     1.38743541
H      1.09742408    -0.48806899     1.97989363
H      2.09729399    -0.42603707    -0.79671175
      18
Molecule      18889 -1812.94701956   CC12CC3C4C3C1C24
C     -0.01740826     1.45844927     0.07158675
C     -0.04118615    -0.04733987     0.01236541
C     -1.27391094    -0.80339412    -0.45845231
C     -0.76203369    -2.22228241    -0.32119432
C      0.73162361    -2.27750215    -0.58951021
C      0.21710337    -2.32556666     0.83496098
C      0.69569464    -0.86994070     1.05860035
C      1.21153296    -0.82191779    -0.36845524
H      0.94868107     1.82596078     0.43275240
H     -0.19018527     1.89834666    -0.91738274
H     -0.79095985     1.84236849     0.74660117
H     -2.14459863    -0.60834775     0.17945318
H     -1.54055471    -0.55211822    -1.49229244
H     -1.37432585    -3.08075203    -0.57127347
H      1.22383988    -3.04265024    -1.17386527
H      0.23929942    -3.13462768     1.55198683
H      1.12437369    -0.45645338     1.96174282
H      2.10925350    -0.36478526    -0.76282988
      17
Molecule      18890 -1691.13927400   CC12CC3C4C3N1C24
C     -0.06083925     1.45647695     0.04779194
C      0.01656325    -0.04237899    -0.04930640
C     -0.35221085    -0.78285801    -1.32096815
C     -0.22744220    -2.20021176    -0.80838672
C      0.86383445    -2.29191295     0.25301030
C     -0.58349988    -2.21972277     0.65496777
N     -0.45133490    -0.80036766     1.16258702
C      0.99140798    -0.84226049     0.74218321
H      0.61631713     1.92994617    -0.67142814
H     -1.07704529     1.80877082    -0.15870327
H      0.21234557     1.79285795     1.05119962
H     -1.36925466    -0.54510039    -1.65295080
H      0.34243491    -0.55622185    -2.13752914
H     -0.43832331    -3.06752574    -1.42118256
H      1.58809616    -3.08936141     0.33673634
H     -1.24478278    -2.91645593     1.15218964
H      1.77684940    -0.43358903     1.36837490
      17
Molecule      18891 -1688.50122419   CC12CN3C4C3C1C24
C     -0.01340691     1.46316425     0.05970556
C     -0.03137584    -0.04266209     0.01191042
C     -1.25532393    -0.82552433    -0.43737022
N     -0.81031607    -2.21804492    -0.32026693
C      0.63552058    -2.27969582    -0.60514403
C      0.14493921    -2.31857479     0.79900688
C      0.68990531    -0.88365781     1.04581111
C      1.19110701    -0.84410870    -0.38774788
H      0.95313779     1.84033928     0.40735178
H     -0.19999778     1.89235980    -0.93111439
H     -0.78285458     1.84627749     0.73935353
H     -2.12536179    -0.65880323     0.20738066
H     -1.53767840    -0.61239180    -1.47434398
H      1.02399418    -3.04857636    -1.26053628
H      0.05436269    -3.12542453     1.51483822
H      1.14510396    -0.50012070     1.94792460
H      2.10234553    -0.42460497    -0.78996229
      16
Molecule      18892 -1623.74412952   CC12OC3C4C3C1C24
C     -0.07505193     1.43634657     0.02378887
C      0.00286424    -0.05939252     0.01549970
O     -1.15448880    -0.71037106    -0.44775999
C     -0.78583323    -2.05315621    -0.33989925
C      0.69484903    -2.26110074    -0.59333109
C      0.14480136    -2.29769451     0.83227872
C      0.70261642    -0.88445543     1.08444518
C      1.25321098    -0.84789541    -0.34219542
H      0.86081310     1.86253195     0.39511091
H     -0.25135909     1.82128464    -0.98530833
H     -0.88892111     1.77896228     0.67014202
H     -1.54501776    -2.75781162    -0.65089406
H      1.12107960    -3.04049797    -1.20909821
H      0.06072589    -3.11104764     1.53916557
H      1.10430392    -0.48837603     2.00697248
H      2.16341276    -0.41806486    -0.73724754
      15
Molecule      18893 -1499.59326360   OC12CC3C4C1C2N34
O     -0.12159441     1.32106507    -0.10485108
C      0.03430521    -0.05554901    -0.06543493
C      1.11085487    -0.78864284    -0.84747590
C      0.73823216    -2.19316857    -0.44539454
C     -0.72822875    -2.31748229    -0.22397058
C     -1.23276634    -0.88975499     0.02058312
C     -0.27848329    -0.83958443     1.19021122
N      0.19444578    -2.25415931     0.95816857
H      0.58992234     1.72031184     0.40841653
H      1.02703732    -0.62728342    -1.92710464
H      2.12101006    -0.51143422    -0.52432962
H      1.33623919    -3.05140923    -0.72864011
H     -1.32898468    -3.19510600    -0.43317656
H     -2.22679378    -0.48458584    -0.09928402
H     -0.36864157    -0.43446310     2.18959081
      16
Molecule      18894 -1623.64247298   OC12CC3C4C3C1C24
O     -0.12211402     1.32364010    -0.09499756
C      0.02472377    -0.05698924    -0.06122616
C      1.07616172    -0.77696477    -0.89207531
C      0.71214091    -2.19928294    -0.52966247
C      0.17465034    -2.27884247     0.89370895
C     -0.78364714    -2.32405779    -0.28000668
C     -1.23942636    -0.87984362     0.03375084
C     -0.27822099    -0.83646132     1.21413562
H      0.61752542     1.71451635     0.38316430
H      0.96044574    -0.56479324    -1.96048206
H      2.09682509    -0.51176816    -0.58923876
H      1.25003669    -3.04822314    -0.93373089
H      0.43711313    -3.05283674     1.60212540
H     -1.39963839    -3.13674712    -0.63981916
H     -2.22858519    -0.45475958    -0.06173531
H     -0.40626966    -0.37494377     2.18372475
      15
Molecule      18895 -1498.21274277   OC12CN3C4C3C1C24
O     -0.11455038     1.32844622    -0.07766399
C      0.02191403    -0.05057748    -0.04807887
C      1.05093426    -0.79901396    -0.88412986
N      0.73738761    -2.19304509    -0.57091170
C      0.23504911    -2.27949274     0.82116054
C     -0.71672696    -2.31293833    -0.32349879
C     -1.22510507    -0.89235431     0.03776840
C     -0.25210745    -0.86111031     1.20979620
H      0.62972468     1.71463848     0.39727361
H      0.93043734    -0.61417436    -1.95610190
H      2.08355226    -0.57266689    -0.59504708
H      0.60892242    -3.05784481     1.47409445
H     -1.27288260    -3.12167880    -0.77978965
H     -2.22703358    -0.49580124    -0.03430607
H     -0.38068534    -0.43886165     2.19589489
      18
Molecule      18896 -1773.52122713   CC12C3C1C1C3C21C
C      0.05718264     1.52201480    -0.03975341
C      0.00315327     0.02969719    -0.01439905
C      0.84188803    -1.00048179    -0.76062239
C      0.84357853    -0.97461213     0.76447559
C     -0.34967196    -1.97287440     0.78276298
C     -0.35129529    -1.99882346    -0.74233372
C     -1.20387933    -0.98016501     0.00401259
C     -2.68255353    -0.77018338     0.00199850
H      1.09733899     1.86742547    -0.04698398
H     -0.43190808     1.93145946    -0.93192443
H     -0.42957266     1.96148689     0.83931323
H      1.65915853    -0.84662906    -1.45356738
H      1.66238382    -0.79738685     1.44998516
H     -0.65616276    -2.73705259     1.48552152
H     -0.65925262    -2.78646086    -1.41802900
H     -3.20602777    -1.73298014     0.01882403
H     -3.01345962    -0.20014898     0.87857472
H     -3.01529754    -0.23010604    -0.89266474
      16
Molecule      18897 -1585.07134845   CC12C3C1C1C3C21O
C      0.03126650     1.52576586     0.00515119
C     -0.01360238     0.03309041    -0.00557276
C      0.84072167    -0.98173828    -0.75881648
C      0.81644701    -0.98688309     0.76637846
C     -0.36850427    -1.99461048     0.74728707
C     -0.33807881    -1.99644211    -0.79027294
C     -1.20576836    -1.00450979    -0.02510854
O     -2.56598385    -0.84987870     0.03705757
H      1.06840800     1.87815509     0.03700649
H     -0.43439845     1.95403032    -0.89072144
H     -0.48630964     1.93690779     0.87945657
H      1.66289927    -0.80261329    -1.44067189
H      1.61619989    -0.81722248     1.47668400
H     -0.68098034    -2.77991446     1.42183073
H     -0.61200462    -2.79071840    -1.47196838
H     -2.88547821    -0.59631036    -0.83674230
      17
Molecule      18898 -1652.39307433   CC12C3C1N1C3C21C
C      0.06453578     1.54228061    -0.06947489
C     -0.00654849     0.05199856    -0.02996928
C      0.84909335    -0.99733777    -0.75944335
C      0.77669900    -0.97480008     0.74776728
N     -0.38960803    -1.95947525     0.77604203
C     -0.35229660    -1.97023584    -0.73456170
C     -1.19436361    -0.96659695    -0.02775370
C     -2.66921526    -0.80973974     0.11891544
H      1.10730984     1.87712036    -0.03591794
H     -0.38178744     1.94573405    -0.98599891
H     -0.45422942     1.99485612     0.78378277
H      1.67792826    -0.84748738    -1.43710623
H      1.53376449    -0.89033718     1.51835725
H     -0.61181123    -2.85109740    -1.31120495
H     -3.14220879    -1.79484558     0.18328707
H     -2.92090162    -0.25586138     1.03033942
H     -3.10119126    -0.27669918    -0.73552775
      15
Molecule      18899 -1463.26046535   CC12C3C4C(N13)C24O
C     -0.05592997     1.47697916     0.01980339
C     -0.06899060    -0.01011547    -0.07211925
C      0.78585174    -0.99568057    -0.79400410
C     -0.29979832    -2.09244671    -0.70757207
C     -0.22375624    -1.94758779     0.80366222
N      0.87459166    -0.89243921     0.71073034
C     -1.19747171    -1.09838349     0.05084750
O     -2.55527515    -1.03941257     0.18716605
H      0.97642301     1.84075702     0.01640027
H     -0.58382519     1.93497531    -0.82407512
H     -0.53191450     1.81703263     0.94582831
H      1.64968860    -0.85810356    -1.43575476
H     -0.56998328    -2.93965594    -1.32172883
H     -0.33740513    -2.65880273     1.61182579
H     -2.94993162    -0.88881298    -0.67977109
      14
Molecule      18900 -1396.44325709   OC12C3C1C1C3C21O
O      0.18138012     1.38397356    -0.15486046
C      0.05602006     0.02607459    -0.04416854
C      0.85497377    -1.01878482    -0.78931573
C      0.86163944    -1.00059840     0.74719490
C     -0.35892832    -1.96350057     0.75609176
C     -0.35309682    -1.99731772    -0.78015772
C     -1.18990653    -0.96971269    -0.02311491
O     -2.54369494    -0.79114799     0.06190856
H     -0.02536154     1.78050243     0.69968840
H      1.67436641    -0.87583834    -1.48112146
H      1.69184092    -0.86342280     1.42809286
H     -0.69006552    -2.71713481     1.45810084
H     -0.65861864    -2.79073931    -1.45009226
H     -2.87098152    -0.51973077    -0.80379758
      17
Molecule      18901 -1671.32189746   CC12C3C4C1CC2N34
C      0.03419387     1.57347341    -0.02469640
C      0.02036789     0.07570249    -0.04760119
C      0.55130027    -0.90439469    -1.13244983
C      0.85203910    -1.87098836    -0.05163464
C      0.60648953    -0.86953704     1.09206169
C     -0.82980468    -1.15737526     1.59176780
C     -1.21265323    -0.87321446     0.13162575
N     -0.49013769    -1.90028384    -0.73204457
H      1.05773120     1.96299576    -0.07340605
H     -0.52106121     1.98901675    -0.87370048
H     -0.42408021     1.95854865     0.89347816
H      0.91392197    -0.79745876    -2.14851460
H      1.43895212    -2.78087013    -0.06093748
H      1.43192432    -0.58935936     1.74450382
H     -1.05694118    -2.14223101     2.00885861
H     -1.19386134    -0.37069047     2.25989936
H     -2.22916083    -0.67235614    -0.20571202
      18
Molecule      18902 -1794.93498776   CC12C3C4C3C1CC24
C      0.00739970     1.55318118    -0.03511962
C      0.02913077     0.05485210    -0.05389373
C      0.62110160    -0.88522782    -1.15493127
C     -0.44560096    -1.88296680    -0.76428472
C      0.90729367    -1.87227040    -0.04597527
C      0.60535219    -0.87364322     1.09368932
C     -0.83275296    -1.16417616     1.58725016
C     -1.23282969    -0.88808539     0.11761237
H      1.02275617     1.96598046    -0.06612244
H     -0.54060799     1.95370592    -0.89627018
H     -0.47759568     1.93101044     0.87265241
H      1.12048770    -0.70481264    -2.09819947
H     -0.80829965    -2.74171213    -1.31358441
H      1.57605120    -2.72284879    -0.04764733
H      1.41408018    -0.57391823     1.76036219
H     -1.05150096    -2.14809229     2.01375686
H     -1.19621604    -0.38036276     2.26010216
H     -2.24167407    -0.60264938    -0.18086553
      16
Molecule      18903 -1606.90365790   CC12C3C4C3C1OC24
C      0.00519900     1.56756624    -0.03402025
C      0.03716260     0.07047244    -0.06722961
C      0.61491549    -0.88557850    -1.16477217
C     -0.44336191    -1.88729298    -0.76461475
C      0.91443097    -1.87384259    -0.06153265
C      0.56143319    -0.87440334     1.07221969
O     -0.77698124    -1.16990113     1.52854976
C     -1.18112164    -0.89160089     0.16983299
H      1.01644347     1.98835914    -0.07100200
H     -0.55457080     1.97286322    -0.88457398
H     -0.47465145     1.91925104     0.88587649
H      1.10354011    -0.70770667    -2.11181534
H     -0.82100845    -2.74666830    -1.30077191
H      1.58359091    -2.72284025    -0.05565158
H      1.26706407    -0.63194354     1.86600734
H     -2.24024136    -0.66656456     0.04973296
      17
Molecule      18904 -1667.13891934   CC12C3C4C3N1CC24
C      0.02803279     1.54374853    -0.01201400
C     -0.01122864     0.05198179    -0.09324784
C      0.62063452    -0.87748472    -1.16121461
C     -0.44597982    -1.89155910    -0.77984683
C      0.87496189    -1.79955150    -0.00847378
N      0.59641816    -0.79442039     1.06075212
C     -0.80701515    -1.12082810     1.51528734
C     -1.26486775    -0.88900962     0.06461258
H      1.06321410     1.90049873     0.00757574
H     -0.47533763     1.99313346    -0.87524423
H     -0.46931690     1.90119491     0.89609050
H      1.16524835    -0.69929071    -2.07872573
H     -0.77286177    -2.77461497    -1.31130123
H      1.58185254    -2.61037645     0.10937333
H     -0.93293277    -2.11168999     1.96204039
H     -1.15240930    -0.35069639     2.21130688
H     -2.28065981    -0.63415509    -0.23840593
      17
Molecule      18905 -1675.23002643   CC12C3CC1C1C3N21
C     -0.12123914     1.52880345     0.01573342
C     -0.01538794     0.03950528     0.00708545
C      0.71986316    -0.86831405    -1.04381843
C      1.82615137    -1.18008836    -0.00479287
C      0.72549126    -0.88011573     1.04367068
C     -0.44465411    -1.83482594     0.74248133
C     -0.44861297    -1.82647312    -0.74705319
N     -1.28629039    -0.83157865     0.00553350
H      0.87171463     1.99204425     0.01266371
H     -0.66817350     1.88232523    -0.86518024
H     -0.65839106     1.87303441     0.90628976
H      0.92617981    -0.57813843    -2.07243682
H      2.28044699    -2.17531872    -0.01166202
H      2.60806824    -0.41359995    -0.00257696
H      0.93739265    -0.60153449     2.07435792
H     -0.88645999    -2.60537035     1.36232011
H     -0.89372155    -2.59005607    -1.37311344
      15
Molecule      18906 -1485.45296523   CC12C3OC1C1C3N21
C     -0.12141387     1.54173867     0.01446074
C     -0.02368326     0.05328808     0.00741816
C      0.76089774    -0.87570898    -0.96873591
O      1.75752247    -1.18508105     0.03036207
C      0.72756015    -0.88720566     0.99867041
C     -0.46151966    -1.84147417     0.73265821
C     -0.43633230    -1.83277582    -0.75433081
N     -1.28495254    -0.83551858    -0.01913985
H      0.87764460     1.98958598     0.03371214
H     -0.64615261     1.89941556    -0.87758577
H     -0.67564486     1.88912510     0.89263005
H      1.15699362    -0.64927268    -1.95653831
H      1.08991931    -0.67240122     2.00190210
H     -0.90654858    -2.61153679     1.34898366
H     -0.86008254    -2.59548851    -1.39433818
      15
Molecule      18907 -1483.42422712   OC12C3C4C1CC2N34
O     -0.14611956     1.44798744    -0.01883709
C     -0.02508532     0.08088591     0.01023701
C     -1.22051438    -0.89243127     0.09272569
C     -0.42074752    -1.85459933    -0.70234236
C      0.69241235    -0.85482669    -1.06909330
C      1.83935719    -1.12974556    -0.06518710
C      0.77109042    -0.84372157     1.00169259
N     -0.33927740    -1.87210691     0.80096358
H      0.72524637     1.84182680    -0.14193036
H     -2.27976647    -0.78448313     0.28997448
H     -0.71633062    -2.76918870    -1.20178615
H      0.84204309    -0.58020829    -2.11168985
H      2.31464551    -2.11389406    -0.06961320
H      2.60396802    -0.34579761    -0.08959281
H      0.98454200    -0.64797272     2.05166040
      16
Molecule      18908 -1607.49414431   OC12C3C4C3C1CC24
O     -0.14009277     1.42833189     0.01452057
C     -0.03539925     0.05744455     0.00646378
C     -1.27068534    -0.88008374     0.04809712
C     -0.38480937    -1.86584246     0.77891460
C     -0.43998525    -1.86104408    -0.75079747
C      0.69416921    -0.85752132    -1.07044038
C      1.83866284    -1.13475067    -0.06472967
C      0.76954062    -0.86395942     1.02236724
H      0.74515136     1.80962337    -0.01381187
H     -2.33634607    -0.70242856     0.08711981
H     -0.67600703    -2.71834559     1.37789059
H     -0.77381994    -2.70983506    -1.33254855
H      0.85976076    -0.56650566    -2.10732672
H      2.32068574    -2.11651129    -0.08507914
H      2.60409602    -0.35062367    -0.08987866
H      1.00929844    -0.57932314     2.04645747
      14
Molecule      18909 -1419.62533940   OC12C3C4C3C1OC24
O     -0.13370904     1.43926768     0.01830686
C     -0.04560500     0.07335672     0.00669661
C     -1.27575513    -0.87519556     0.05973248
C     -0.39100179    -1.87004169     0.77669922
C     -0.46315822    -1.86171882    -0.74835726
C      0.69930915    -0.86660505    -1.02360706
O      1.75774697    -1.14885464    -0.08524209
C      0.79274185    -0.87734345     0.95180248
H      0.75902614     1.80401635    -0.02099860
H     -2.33838538    -0.69349700     0.11101196
H     -0.66755586    -2.72112476     1.38277546
H     -0.79615871    -2.70628919    -1.33484081
H      1.03080638    -0.64125105    -2.03610300
H      1.21840459    -0.66282094     1.93089475
      17
Molecule      18910 -1692.50410709   CC12C3C4CC1N2C34
C     -0.12736374     1.51225911    -0.03155557
C      0.12714470     0.03979273     0.03256312
C      0.76952666    -0.82073800    -1.07576883
C      1.07317797    -2.13764634    -0.37360901
C      1.15988003    -1.93510614     1.12537885
C      0.14548038    -0.82041616     1.24516539
N     -0.96710470    -0.96931633     0.24453596
C     -0.32652805    -1.81988234    -0.82933321
H      0.80889576     2.07660050     0.05254756
H     -0.60492291     1.78889435    -0.97800336
H     -0.78891836     1.82212590     0.78265049
H      1.23046547    -0.47874742    -1.99184676
H      1.64496835    -2.89418002    -0.89631377
H      0.86774528    -2.82920912     1.68669808
H      2.15418159    -1.61985556     1.46055055
H     -0.16750752    -0.43231288     2.20839340
H     -0.94149919    -2.41478730    -1.49075306
      17
Molecule      18911 -1691.29677888   CC12C3C4CN1C2C34
C     -0.04019324     1.51007839     0.02762848
C     -0.01281827     0.01694504    -0.04025121
C      0.62566086    -0.85292614    -1.17036319
C      1.00033858    -2.13278468    -0.46041740
C      1.06472435    -1.85073273     1.02838594
N      0.04213080    -0.80730924     1.18311064
C     -1.03609908    -1.04100613     0.19848637
C     -0.42278294    -1.91991788    -0.92567026
H      0.97237577     1.91811346     0.13334615
H     -0.47973274     1.93787613    -0.87999168
H     -0.62939997     1.84025735     0.88718338
H      1.05246561    -0.50113599    -2.09898344
H      1.62902342    -2.86513373    -0.95229454
H      0.80561648    -2.71908634     1.64304604
H      2.03761703    -1.46513315     1.35073128
H     -2.07072639    -0.99653963     0.51543637
H     -0.95095832    -2.54557685    -1.63025367
      17
Molecule      18912 -1692.48653683   CC12C3CC4C(C13)N24
C     -0.04863116     1.49279434     0.08648115
C      0.02163357     0.00391570     0.00763296
C      1.13315683    -0.84922987    -0.54650494
C      0.55463061    -1.89230396    -1.48033989
C     -0.77891526    -2.07305574    -0.79081298
C     -0.65587160    -1.87127448     0.67521826
C      0.63080762    -1.06340890     0.88142373
N     -1.26264559    -0.79599918    -0.17701663
H      0.93476310     1.91476349     0.31703567
H     -0.38628329     1.91684904    -0.86649507
H     -0.75061031     1.81417574     0.86270108
H      2.11276885    -0.41173331    -0.69478906
H      0.44528468    -1.52111107    -2.50521839
H      1.13331829    -2.82228243    -1.50478019
H     -1.56110892    -2.69835355    -1.20699640
H     -1.23065675    -2.38598010     1.43622188
H      1.24040976    -0.99383940     1.77135393
      18
Molecule      18913 -1814.04453362   CC12C3CC4C(C14)C23
C     -0.08877978     1.52158866     0.04057292
C      0.03074214     0.02902122     0.00890701
C     -0.03484458    -0.84923009    -1.22853248
C      1.03697329    -1.92278651    -1.19983558
C      1.10149426    -2.13748475     0.30092615
C     -0.26043666    -1.91554286     0.93412547
C      0.80619431    -0.84469348     1.03688365
C     -1.02944534    -1.05208401    -0.09468315
H      0.87740737     2.00521411    -0.15069805
H     -0.79226810     1.87492017    -0.72080854
H     -0.44883778     1.87558099     1.01377679
H     -0.38345011    -0.41401481    -2.15847469
H      0.73739919    -2.82871026    -1.73945244
H      1.99035293    -1.57244824    -1.61239960
H      1.77873611    -2.85600298     0.74805002
H     -0.68729569    -2.54096608     1.70583417
H      1.34931953    -0.48781286     1.90187031
H     -2.10254323    -0.96171966    -0.19789883
      17
Molecule      18914 -1690.76904341   CC12C3CC4C1N4C23
C     -0.05663868     1.53184401     0.02893201
C      0.03504534     0.03759916     0.01041907
C     -0.07561900    -0.86395466    -1.21673578
C      0.96524512    -1.96453684    -1.18858239
C      1.03798446    -2.14532084     0.31118477
C      0.78446599    -0.86266019     1.01433202
N     -0.28920875    -1.90859405     0.96596687
C     -1.01089561    -1.04480285    -0.04648474
H      0.90762860     1.99616881    -0.21096070
H     -0.78636944     1.88813703    -0.70534067
H     -0.36860565     1.90159991     1.01237683
H     -0.45562712    -0.44275429    -2.13949649
H      0.63092398    -2.87242215    -1.70220571
H      1.92904078    -1.65805037    -1.60976996
H      1.63217401    -2.92858137     0.76870951
H      1.23232323    -0.54905060     1.95104050
H     -2.09257526    -1.02670356    -0.07283556
      17
Molecule      18915 -1689.53222225   CC12C3CN4C(C13)C24
C     -0.00501743     1.52478707     0.08830160
C     -0.00039273     0.03107321    -0.02015765
C      1.11549991    -0.84351498    -0.54740411
C      0.52108346    -1.93272992    -1.41938426
N     -0.78252589    -2.15530244    -0.77779708
C     -0.65124833    -1.91893255     0.67166913
C      0.61299533    -1.03685661     0.86939325
C     -1.25494110    -0.88259065    -0.20751667
H      0.99056275     1.90453079     0.33959067
H     -0.31023338     1.99198166    -0.85610404
H     -0.69614842     1.86872423     0.86636084
H      2.09805245    -0.42021237    -0.71975494
H      0.37164796    -1.61947949    -2.45796173
H      1.10237605    -2.86051090    -1.40779278
H     -1.08788910    -2.61817640     1.37287026
H      1.21072210    -0.93643310     1.76426762
H     -2.27891141    -0.56499743    -0.36294732
      16
Molecule      18916 -1622.37866891   CC12C3OC4C(C14)C23
C     -0.06011330     1.51949830     0.02032921
C      0.03345684     0.02525780     0.02061657
C      0.00593077    -0.88341690    -1.19488913
O      0.99439159    -1.87405360    -1.15157976
C      1.07120362    -2.10936537     0.22578806
C     -0.27175651    -1.93679839     0.91143072
C      0.80101741    -0.85691089     1.03437003
C     -1.03531019    -1.06497187    -0.10154830
H      0.92494774     1.97766070    -0.13015202
H     -0.71499777     1.87042113    -0.78430417
H     -0.46514532     1.90035171     0.96485202
H     -0.23445445    -0.53030146    -2.18904636
H      1.79317540    -2.86086477     0.51500848
H     -0.68657422    -2.61002383     1.64805766
H      1.37878983    -0.52160918     1.88489777
H     -2.10519898    -0.99804938    -0.24367498
      16
Molecule      18917 -1624.78077516   OC12C3CC4C(C14)C23
O     -0.12617773     1.39388078     0.10166004
C      0.03583575     0.02739918     0.03866475
C     -0.02947725    -0.82108265    -1.21752481
C      1.03518899    -1.90123518    -1.20398280
C      1.10485229    -2.13532761     0.29558148
C     -0.25506778    -1.91447742     0.93571246
C      0.82103241    -0.85430046     1.05722576
C     -1.02829370    -1.02870379    -0.07253622
H      0.63458777     1.80874854    -0.32138119
H     -0.38985378    -0.35968433    -2.12946737
H      0.73128324    -2.80183363    -1.74972621
H      1.98956855    -1.55311376    -1.61719345
H      1.77833676    -2.86879252     0.72454612
H     -0.68341764    -2.54606256     1.70149733
H      1.35419735    -0.50966440     1.93271159
H     -2.09956959    -0.93689603    -0.18168951
      15
Molecule      18918 -1500.99323723   OC12C3CC4C1N4C23
O     -0.08348536     1.40372793     0.09272261
C      0.04807405     0.03678628     0.03802940
C     -0.07189442    -0.83668740    -1.20666955
C      0.95932246    -1.94638179    -1.19506974
C      1.04081933    -2.14430499     0.30393655
C      0.80645403    -0.87135061     1.03317716
N     -0.28147847    -1.90114859     0.96848547
C     -1.00845429    -1.01819261    -0.02432554
H      0.65339231     1.80254474    -0.38414819
H     -0.46170412    -0.38870171    -2.11214086
H      0.61628590    -2.84864932    -1.71237426
H      1.92309615    -1.64517317    -1.62084408
H      1.62568882    -2.94549766     0.74290659
H      1.25182779    -0.57050790     1.97470567
H     -2.08895182    -0.99570672    -0.05137056
      15
Molecule      18919 -1499.49223458   OC12C3CN4C(C13)C24
O     -0.13328992     1.39424197    -0.08133655
C      0.02863034     0.03019230    -0.01628315
C     -0.06412667    -0.84276768     1.21529017
C      0.99907474    -1.92011403     1.13232897
N      1.10757418    -2.13065685    -0.32073907
C     -0.21403083    -1.90251216    -0.93846228
C     -1.03617161    -1.03156232     0.05358034
C      0.84284136    -0.85930403    -1.01612559
H      0.61737407     1.81213860     0.35645055
H     -0.42728009    -0.41673324     2.14253166
H      1.96819853    -1.60152043     1.53119553
H      0.70805582    -2.85742755     1.61693687
H     -0.59301077    -2.60099964    -1.67294459
H     -2.11012344    -0.94593115     0.12764248
H      1.48121915    -0.52823019    -1.82602254
      14
Molecule      18920 -1432.52818910   OC12C3OC4C(C14)C23
O     -0.08423558     1.39621008     0.08957592
C      0.04927518     0.02861536     0.04988545
C      0.02354083    -0.84999742    -1.18385089
O      1.00158300    -1.85099298    -1.15086300
C      1.07437121    -2.10731307     0.22574371
C     -0.26983982    -1.92969695     0.91078136
C      0.81798010    -0.86812553     1.05815587
C     -1.02835888    -1.03257410    -0.08462129
H      0.67473410     1.79020225    -0.35659324
H     -0.22480010    -0.47514259    -2.16765853
H      1.78608421    -2.87496569     0.49864931
H     -0.69212938    -2.60854757     1.63758163
H      1.38285071    -0.54738941     1.92223107
H     -2.09476536    -0.96113430    -0.24240661
      16
Molecule      18921 -1646.44365705   O=C1C2CC3C2CC13
O      0.00946941     0.10385433     0.05140823
C     -0.01022098     1.30292591     0.01731601
C     -1.18213204     2.28251956    -0.04111873
C     -0.95334184     2.99049118     1.33354435
C      0.31274515     3.53613414     0.64590383
C     -0.40569031     3.48501177    -0.73684309
C      0.87825715     2.94300987    -1.39355105
C      1.12886736     2.32217575     0.01890302
H     -2.15153133     1.91036640    -0.36373046
H     -1.68108651     3.78653229     1.51348140
H     -0.86535830     2.35971134     2.22400155
H      0.88331955     4.39247720     1.00252797
H     -1.00371852     4.30052804    -1.14101486
H      0.81184568     2.26010828    -2.24664721
H      1.57966156     3.75098747    -1.61910610
H      2.10965214     2.00095653     0.36123442
      14
Molecule      18922 -1453.21027369   O=C1C2CC3C2OC13
O      0.00742852     0.09830604     0.09581835
C     -0.02466293     1.29177289     0.02449257
C     -1.18923289     2.28531044    -0.04558597
C     -0.95664847     2.98131950     1.33754846
C      0.32435200     3.53550793     0.67734163
C     -0.34742123     3.45804837    -0.71166646
O      0.81908114     2.89192584    -1.34246670
C      1.09892094     2.34646646    -0.01180970
H     -2.15990684     1.93986888    -0.38776795
H     -1.67722377     3.78135315     1.52370763
H     -0.88032687     2.33986880     2.21946028
H      0.89663692     4.38476612     1.04458308
H     -0.84361709     4.25521158    -1.26188265
H      2.13508601     2.06881953     0.16328228
      15
Molecule      18923 -1516.45632556   O=C1C2CN3C2CC13
O      0.01378825     0.09488181     0.06170054
C     -0.01177135     1.29217478     0.01589867
C     -1.17629877     2.28200164    -0.04332629
C     -0.84615491     3.03548203     1.26812007
N      0.38663151     3.55818140     0.56668342
C     -0.37368161     3.44943273    -0.75257929
C      0.89255727     2.90370642    -1.42518339
C      1.11915668     2.32796168    -0.00199104
H     -2.16022524     1.91312102    -0.32571917
H     -1.50877947     3.87808946     1.48178409
H     -0.67837020     2.45349537     2.18021137
H     -0.93136316     4.31768467    -1.10543976
H      0.81223866     2.20276189    -2.25903475
H      1.59016955     3.71056637    -1.65754486
H      2.09408300     2.06643420     0.40199976
      14
Molecule      18924 -1389.95355416   O=C1C2NC3C2NC13
O      0.00464781     0.09772674    -0.01419858
C     -0.01885161     1.29358364     0.01496211
C     -1.17993112     2.30524644    -0.03172110
N     -0.89627487     2.91988130     1.32339457
C      0.26851332     3.53166276     0.62357663
C     -0.37532811     3.46397270    -0.77940255
N      0.89067168     2.94497095    -1.34505734
C      1.10712498     2.33962314     0.01502838
H     -2.18456554     1.96235485    -0.26318803
H     -1.57993482     3.65684482     1.49360455
H      0.79023805     4.38081250     1.05910862
H     -0.91029207     4.25806437    -1.30058229
H      0.79450231     2.25563837    -2.09269798
H      2.11578323     2.06159923     0.30893903
      13
Molecule      18925 -1322.00682885   O=C1C2NC3C2OC13
O     -0.00256493     0.09525815     0.04715940
C     -0.02480092     1.28738396     0.02416229
C     -1.17805050     2.30894605    -0.04129878
N     -0.90410827     2.91554144     1.32312440
C      0.27218329     3.53408102     0.64687866
C     -0.34449107     3.45518991    -0.76164069
O      0.83724154     2.86532838    -1.34062012
C      1.09414855     2.34852689     0.01004287
H     -2.18218376     1.97905897    -0.28994515
H     -1.58918588     3.64987806     1.49632497
H      0.78978958     4.37668946     1.10113196
H     -0.82261115     4.23455163    -1.35387682
H      2.12848727     2.08984166     0.21616662
      12
Molecule      18926 -1258.40121406   O=C1C2OC3C2OC13
O      0.00620744     0.08386744     0.05119427
C     -0.01275717     1.27546048     0.01634338
C     -1.16388660     2.30685437    -0.02541865
O     -0.90121842     2.92388669     1.28016355
C      0.25810590     3.50552102     0.65598637
C     -0.35380721     3.45501009    -0.75097981
O      0.82402668     2.87540413    -1.34149322
C      1.10495550     2.34362849    -0.00263126
H     -2.19319517     2.00911272    -0.19968771
H      0.72048931     4.33516063     1.18593635
H     -0.84185416     4.23745387    -1.32764216
H      2.14304460     2.08934995     0.18765589
      20
Molecule      18927 -1946.35365014   CC1C2CC3C2CC13
C     -0.07897207     1.52481952     0.02135711
C      0.09452531     0.00685152     0.03062434
C      1.05714563    -0.61454972    -1.01244715
C      2.42519671     0.02787103    -0.66147226
C      2.28396912    -0.80018880     0.62225378
C      1.52081167    -1.89926311    -0.18505740
C      0.58556638    -2.12109431     1.01232036
C      0.82974544    -0.60757410     1.24970116
H      0.84413254     2.05981508     0.25894448
H     -0.42729057     1.87730862    -0.95628343
H     -0.82565375     1.82469666     0.76473089
H     -0.90015116    -0.44474558    -0.06415608
H      0.70914551    -0.68748777    -2.04340635
H      3.23025500    -0.37756237    -1.28278483
H      2.51539090     1.11631000    -0.62579528
H      3.10279254    -1.02145330     1.30641991
H      2.02396210    -2.69663311    -0.73177195
H     -0.44513072    -2.45802062     0.85878800
H      1.07014197    -2.75266536     1.76344057
H      0.67686946    -0.14415090     2.22486091
      18
Molecule      18928 -1758.02550830   CC1C2CC3C2OC13
C     -0.07204721     1.53961527     0.02421812
C      0.09450032     0.02237947     0.00846719
C      1.03654950    -0.60502697    -1.04944044
C      2.41509908     0.02943518    -0.73014222
C      2.31332957    -0.77496187     0.57485952
C      1.50237038    -1.86311200    -0.15602299
O      0.59507267    -2.04428967     0.93308513
C      0.85802777    -0.62838894     1.18655350
H      0.86399942     2.07177012     0.21237668
H     -0.47433795     1.90161895    -0.92795241
H     -0.77509829     1.83326935     0.81119590
H     -0.89222355    -0.44827441    -0.03679497
H      0.67263027    -0.70793403    -2.07069527
H      3.20850513    -0.38238547    -1.36171483
H      2.50757437     1.11658670    -0.70763100
H      3.13807895    -0.98352481     1.25398301
H      1.88003732    -2.77119934    -0.62401199
H      0.65663825    -0.31838760     2.21170268
      17
Molecule      18929 -1631.65012132   CC1C2NC3C2OC13
C     -0.03369631     1.53210779    -0.00482200
C      0.08917795     0.01321273     0.01440004
C      1.04411815    -0.61874207    -1.02346962
N      2.33710020     0.07278755    -0.67125065
C      2.29430378    -0.79871949     0.53088848
C      1.47923179    -1.90298937    -0.15190556
O      0.58784164    -2.05389230     0.95439859
C      0.85832709    -0.63588066     1.19074448
H      0.94723069     2.00870266     0.02633834
H     -0.54442222     1.86823771    -0.91369336
H     -0.62285186     1.87884616     0.85118580
H     -0.89712639    -0.45768183    -0.02690369
H      0.75442238    -0.65273057    -2.07255990
H      3.07198678    -0.29166489    -1.27745187
H      3.17371910    -0.92413391     1.16032380
H      1.83273376    -2.82245591    -0.61902919
H      0.68259234    -0.31487001     2.21618070
      16
Molecule      18930 -1570.47987077   CC1C2OC3C2OC13
C     -0.01818751     1.52755607    -0.00110095
C      0.07218273     0.00649105     0.02700015
C      1.06541766    -0.61986226    -0.97911975
O      2.32466889     0.02337270    -0.61409204
C      2.26452909    -0.77761560     0.56420387
C      1.48655256    -1.90358936    -0.11650208
O      0.57346831    -2.06209606     0.96679665
C      0.80853244    -0.64340024     1.22155581
H      0.97434676     1.98018028     0.04462415
H     -0.50562715     1.87335948    -0.91872121
H     -0.60833174     1.89462007     0.84509604
H     -0.91643095    -0.45550411    -0.04864645
H      0.86234887    -0.61528328    -2.04820828
H      3.16971309    -0.83083526     1.16543004
H      1.86056030    -2.81434681    -0.57973597
H      0.60200075    -0.33346282     2.24415082
      18
Molecule      18931 -1761.39837170   OC1C2CC3C2CC13
O     -0.08460886     1.39367198     0.02023724
C     -0.04050384    -0.02153704     0.05691269
C      0.38066777    -0.65044747     1.40848946
C     -0.61755023     0.02139854     2.38826890
C     -1.65209618    -0.82057994     1.62805978
C     -0.57441868    -1.92540971     1.38152676
C     -1.12312226    -2.13701115    -0.03912863
C     -1.45627163    -0.62508518     0.06046892
H      0.80766629     1.72443920     0.16703569
H      0.55672688    -0.40207109    -0.78351242
H      1.44671921    -0.72860914     1.62754362
H     -0.49590682    -0.34612764     3.41153343
H     -0.68826480     1.11024321     2.37716891
H     -2.65829678    -1.03496974     1.98645477
H     -0.36318852    -2.72915229     2.08662961
H     -0.46281633    -2.46962433    -0.84707784
H     -2.01773403    -2.76603623    -0.01578269
H     -2.19961143    -0.14220218    -0.57195264
      16
Molecule      18932 -1572.09570765   OC1C2CC3C2OC13
O     -0.08148663     1.40970286    -0.02514245
C     -0.00932895     0.00048089    -0.06882215
C     -1.38526391    -0.63230225    -0.34660406
C     -1.78710020     0.04487892    -1.68492901
C     -0.61987202    -0.76918538    -2.26988764
C     -0.84098681    -1.86786957    -1.21087672
O      0.56399967    -2.04144246    -0.96875697
C      0.63987206    -0.62924906    -1.32981101
H      0.80401599     1.74606203     0.14268255
H      0.46878450    -0.41119138     0.82792823
H     -2.07964406    -0.74287948     0.48354686
H     -2.74108919    -0.33257834    -2.06401459
H     -1.76600495     1.13318162    -1.72575781
H     -0.45334096    -0.96575228    -3.32730398
H     -1.42662594    -2.78042527    -1.30964440
H      1.62520786    -0.30146398    -1.66167958
      17
Molecule      18933 -1632.74575285   OC1C2CN3C2CC13
O     -0.07732111     1.40437932    -0.04599761
C      0.01319487    -0.00671999    -0.07869956
C     -1.35415175    -0.64365836    -0.37937236
C     -1.63749900    -0.03368603    -1.76515005
N     -0.49848736    -0.87255036    -2.28093169
C     -0.83902523    -1.89878516    -1.19639279
C      0.65640298    -2.12909213    -0.96900275
C      0.69365285    -0.62939997    -1.32674364
H      0.81017771     1.75656919     0.07063854
H      0.45949326    -0.38299610     0.85183239
H     -2.08643281    -0.69413872     0.42710423
H     -2.56080951    -0.39969549    -2.22316612
H     -1.54828440     1.04579152    -1.88900333
H     -1.55435945    -2.68576446    -1.43978444
H      1.02481700    -2.44186490     0.01076527
H      1.07007159    -2.75993544    -1.75791234
H      1.56897684    -0.13095080    -1.74437459
      16
Molecule      18934 -1513.83208096   OC1C2NC3C2NC13
O      0.07405334     1.36137894    -0.00480800
C     -0.00775625    -0.03460850     0.00683142
C      0.39633425    -0.67929471     1.35708808
N     -0.55249294     0.09341343     2.23936305
C     -1.58308100    -0.78958899     1.62180866
C     -0.59456896    -1.93710521     1.33054288
N     -1.18921484    -2.12354925    -0.00137091
C     -1.43639632    -0.65305854     0.04815030
H     -0.19508125     1.62598924     0.89050659
H      0.55910407    -0.41331477    -0.84919103
H      1.44590877    -0.71219260     1.64401675
H     -0.42506532    -0.19580449     3.20748650
H     -2.56942141    -0.88128838     2.07030856
H     -0.39721803    -2.79989422     1.96793803
H     -0.53918988    -2.40514172    -0.73617526
H     -2.20459277    -0.23294967    -0.59908779
      15
Molecule      18935 -1448.09920907   OC1C2NC3C2OC13
O      0.04679839     1.36269047     0.03709779
C      0.03566554    -0.03247179    -0.03204943
C     -1.35281985    -0.64112195    -0.36421990
N     -1.62352446     0.14033662    -1.62758999
C     -0.59229479    -0.76009551    -2.22075709
C     -0.84254355    -1.89281655    -1.21359742
O      0.55189977    -2.09647064    -0.96022321
C      0.68334718    -0.67886692    -1.28662192
H     -0.58850428     1.64761552    -0.64016693
H      0.48870325    -0.43826715     0.87367145
H     -2.12792207    -0.66713187     0.39861748
H     -2.53265082    -0.12220102    -2.00339431
H     -0.48687610    -0.84400951    -3.30042860
H     -1.44729386    -2.79111267    -1.33542983
H      1.67601626    -0.37419818    -1.61033770
      14
Molecule      18936 -1385.02446728   OC1C2OC3C2OC13
O      0.06869523     1.35852517    -0.01720064
C     -0.01047163    -0.03774205    -0.01039744
C      0.38040560    -0.67427124     1.34818432
O     -0.53220549     0.05387933     2.23607533
C     -1.56671904    -0.74476339     1.63609834
C     -0.61984308    -1.90723199     1.32567858
O     -1.11342350    -2.07954248    -0.00515752
C     -1.43159007    -0.65664871     0.05090427
H     -0.20637673     1.63808924     0.86799219
H      0.54024943    -0.43120398    -0.86605948
H      1.41258101    -0.68494789     1.68988154
H     -2.52660331    -0.75131478     2.14698316
H     -0.43600177    -2.81306103     1.89923163
H     -2.20661623    -0.33163829    -0.63886358
      20
Molecule      18937 -1966.84120679   C1C2CC3CC2CC13
C     -0.03161808     1.58319667     0.00718708
C      1.50979892     1.72152122     0.03989124
C      1.72116612     1.08399507     1.43456129
C      1.24917496    -0.31303879     0.96372385
C      2.42205415    -0.58402682    -0.00948689
C      2.00061950     0.55281267    -0.97185498
C      0.66900793    -0.08516557    -1.43661820
C      0.02100542     0.03672524    -0.03611494
H     -0.50000017     2.01497525     0.89508615
H     -0.52501416     2.00126159    -0.87370539
H      1.93440947     2.70979844    -0.13600716
H      2.75279471     1.06735894     1.79462453
H      1.10244332     1.55862868     2.20012919
H      1.04000028    -1.06198911     1.72742938
H      3.39365875    -0.45762941     0.47445306
H      2.41222349    -1.56026856    -0.50044086
H      2.71211138     0.85805961    -1.73901217
H      0.11558939     0.47591443    -2.19364892
H      0.80954457    -1.10427153    -1.80521501
H     -0.90592436    -0.50784870     0.14323577
      18
Molecule      18938 -1783.04305581   C1C2CC3OC2CC13
C     -0.03514292     1.58676366     0.00676633
C      1.50667843     1.72843379     0.04279815
C      1.73797367     1.08636207     1.43108168
C      1.27578807    -0.29008474     0.91971898
O      2.35214731    -0.52279835    -0.00562219
C      1.98338316     0.52148946    -0.92346411
C      0.67130140    -0.10393931    -1.43041687
C      0.01375359     0.03942941    -0.03752197
H     -0.50732922     2.01432743     0.89424434
H     -0.52271870     2.00730259    -0.87573290
H      1.94352883     2.70624858    -0.15342555
H      2.77568386     1.02948225     1.76233745
H      1.12628695     1.55105879     2.20774457
H      1.17886739    -1.12310895     1.61382798
H      2.79409281     0.72376303    -1.62127879
H      0.13035719     0.44989470    -2.20110172
H      0.85349987    -1.12504259    -1.76799762
H     -0.90172657    -0.51543451     0.16118806
      16
Molecule      18939 -1599.69482912   C1C2CC3OC2OC13
C     -0.03369016     1.58676803     0.00485302
C      1.51090443     1.69002591     0.04641683
C      1.73553161     1.06728129     1.44638396
C      1.25659443    -0.31183272     0.96178415
O      2.31293347    -0.57366046     0.02329224
C      1.90537258     0.42697974    -0.89287170
O      0.65832337    -0.08783613    -1.32485357
C      0.02316801     0.05032803    -0.04319952
H     -0.50594835     2.02840503     0.88479532
H     -0.50652486     1.96996799    -0.89998521
H      1.98452022     2.63954540    -0.19267701
H      2.77416308     1.00668520     1.77306247
H      1.13181619     1.54751400     2.21921946
H      1.13122730    -1.13834651     1.65714349
H      2.60888006     0.54894523    -1.71235526
H     -0.88374432    -0.54670288     0.01537836
      16
Molecule      18940 -1598.17249115   C1C2OC3CC2OC13
C     -0.02863586     1.57986378     0.00905705
C      1.50784580     1.64139153     0.04179289
O      1.71715679     1.03630253     1.32952617
C      1.25524680    -0.27536591     0.96295197
C      2.38062908    -0.64659895    -0.01751498
C      1.91037753     0.45675224    -0.98038668
O      0.63484935    -0.10302174    -1.33799327
C      0.03053003     0.04377009    -0.04127859
H     -0.44137688     2.02850749     0.91339509
H     -0.51908207     1.96587811    -0.88532630
H      2.02784163     2.59348945    -0.03689193
H      1.05990442    -0.88568151     1.84183412
H      3.35270594    -0.50645679     0.45670882
H      2.31171698    -1.62141565    -0.50171592
H      2.49294010     0.70923028    -1.86353596
H     -0.87668845    -0.55049427     0.04167500
      16
Molecule      18941 -1637.57192818   C#CC1C2C3CC2C13
C     -0.08133034    -1.27931852    -0.09798579
C     -0.06372772    -0.07689291    -0.05989674
C     -0.03942259     1.37167206    -0.01103439
C      0.01878316     2.07298594     1.37313325
C      1.55370739     1.80323670     1.54362011
C      1.84846739     3.28407074     1.85569267
C      0.74266880     3.33049109     0.78263233
C      1.33342581     2.09659230     0.01940214
H     -0.09832333    -2.34032057    -0.13302923
H     -0.76657566     1.80200639    -0.70968709
H     -0.73330023     2.06408485     2.16310764
H      2.00207224     0.90343970     1.96334774
H      1.58008502     3.64051722     2.85536608
H      2.83344131     3.66302217     1.56474168
H      0.25493701     4.19214597     0.32400924
H      2.10095034     2.11497911    -0.75541158
      15
Molecule      18942 -1506.73683140   C#CC1C2C3CC2N13
C     -0.06610385    -1.27182552    -0.10395911
C     -0.05563999    -0.07026028    -0.05363696
C     -0.05653253     1.37549869     0.02051700
C     -0.03583022     2.06879292     1.38870468
C      1.49082268     1.78596618     1.51102767
C      1.85174326     3.25034427     1.77434833
C      0.71470463     3.27177511     0.74973711
N      1.32469299     2.06122944    -0.01330505
H     -0.07297235    -2.33256204    -0.15519566
H     -0.73388954     1.80550314    -0.72660535
H     -0.79353403     2.07544498     2.17857772
H      1.97105927     0.87010188     1.85388576
H      1.62970588     3.64447761     2.76898772
H      2.83076602     3.57773905     1.41518901
H      0.28119966     4.10545344     0.19459169
      15
Molecule      18943 -1506.40111383   C#CC1C2C3CN2C13
C     -0.08858137    -1.28695131    -0.12812941
C     -0.06121153    -0.08600060    -0.07200223
C     -0.02453038     1.35819348    -0.00064365
C      0.04579973     2.04052581     1.38172300
C      1.56423715     1.76041002     1.58656589
C      1.78018466     3.24871386     1.83698087
N      0.69615444     3.30546610     0.76202510
C      1.34141574     2.07209074     0.07683632
H     -0.11553235    -2.34716693    -0.18039020
H     -0.73069747     1.83227440    -0.69032497
H     -0.73215815     2.12748449     2.14173540
H      2.03369833     0.87911219     2.03137344
H      1.46087522     3.66487265     2.79801144
H      2.72847420     3.69575488     1.52134227
H      2.09330786     2.19632076    -0.70394806
      14
Molecule      18944 -1442.50245211   C#CC1C2C3OC2C13
C     -0.06260314    -1.27920859    -0.08436941
C     -0.05945279    -0.07666555    -0.05924599
C     -0.04727201     1.37203209    -0.02094320
C     -0.02029886     2.07031872     1.36767545
C      1.51803184     1.85913939     1.52593801
O      1.79731828     3.25884013     1.82580870
C      0.75842496     3.29925971     0.80575310
C      1.32868520     2.09528076    -0.00523460
H     -0.06825614    -2.34074195    -0.10946052
H     -0.77256773     1.79173940    -0.72596889
H     -0.77244863     2.06375052     2.15532743
H      2.07020080     1.08480506     2.05440535
H      0.39111572     4.26555416     0.46241412
H      2.10285671     2.11695690    -0.77097387
      15
Molecule      18945 -1555.84885999   N#CC1C2C3CC2C13
N     -0.08712227    -1.22335388    -0.10164852
C     -0.07436266    -0.06731846    -0.06934039
C     -0.05047381     1.38699142    -0.02114444
C      0.01311064     2.07050162     1.36974370
C      1.54620918     1.78680450     1.53605965
C      1.85165553     3.26330651     1.85801818
C      0.74595938     3.32594849     0.78550110
C      1.32973758     2.09381338     0.01375189
H     -0.78055989     1.80216877    -0.72289880
H     -0.74302736     2.05796477     2.15439124
H      1.98683481     0.87972550     1.94829987
H      1.58546863     3.61404176     2.85963675
H      2.83878198     3.63622819     1.56884354
H      0.26328642     4.19248986     0.33173705
H      2.09176057     2.10815825    -0.76515053
      14
Molecule      18946 -1423.60563196   N#CC1C2C3CC2N13
N     -0.06505621    -1.21622267    -0.11405520
C     -0.05819695    -0.06097384    -0.07053234
C     -0.06347821     1.39351860     0.00785856
C     -0.04051548     2.06430392     1.38497201
C      1.48524619     1.77101717     1.50200092
C      1.85419694     3.23072117     1.77696319
C      0.71556342     3.26961072     0.75507179
N      1.31834941     2.06157382    -0.02159653
H     -0.74638407     1.80753986    -0.74077059
H     -0.80153504     2.06374490     2.16990877
H      1.96019760     0.84817920     1.83381389
H      1.63533665     3.61626710     2.77509798
H      2.83402255     3.55531872     1.41889461
H      0.28501199     4.10898581     0.20707868
      14
Molecule      18947 -1423.70038589   N#CC1C2C3CN2C13
N     -0.09733006    -1.22775655    -0.13861657
C     -0.07506174    -0.07300906    -0.08735626
C     -0.03706713     1.37663592    -0.01294792
C      0.04075346     2.03697819     1.37834938
C      1.55665249     1.74085059     1.57749406
C      1.78422833     3.22544179     1.84087447
N      0.69999341     3.29965752     0.76702637
C      1.33766031     2.07007823     0.07118985
H     -0.74593127     1.83926260    -0.70453549
H     -0.74100451     2.12030644     2.13393007
H      2.01904663     0.85165430     2.01374825
H      1.46812403     3.63506914     2.80516073
H      2.73521150     3.66740965     1.52804886
H      2.08445693     2.19241768    -0.71387001
      13
Molecule      18948 -1359.97115173   N#CC1C2C3OC2C13
N     -0.07182491    -1.22751888    -0.09276792
C     -0.06872941    -0.07142032    -0.06819469
C     -0.05420717     1.38246159    -0.02740892
C     -0.02295910     2.06385617     1.36761314
C      1.51549649     1.84422939     1.52304992
O      1.79907989     3.24004287     1.82709908
C      0.76208752     3.29163163     0.80933730
C      1.32848790     2.08896246    -0.00808578
H     -0.78215242     1.78833931    -0.73511756
H     -0.77913107     2.05375122     2.15028483
H      2.06331396     1.06385285     2.04696863
H      0.39799106     4.25987670     0.46933005
H      2.09751313     2.10719183    -0.77798273
      16
Molecule      18949 -1611.71540051   O=CC1C2C3CC2C13
O     -0.03762363    -0.11664049    -0.29333084
C      0.00198254     1.05943561    -0.02599232
C      1.25133421     1.88480867    -0.00424722
C      1.20172981     3.29998844    -0.64514483
C      0.46229373     3.94763375     0.57941169
C      1.50267708     5.07792279     0.70000411
C      2.32664270     3.83871983     0.30196897
C      1.44784898     2.87947458     1.17413202
H     -0.93069894     1.61450210     0.22918016
H      2.11665576     1.26762710    -0.26402501
H      1.06189356     3.55609051    -1.69623581
H     -0.61500313     3.99695908     0.73653063
H      1.44026772     5.88536105    -0.03643907
H      1.67548860     5.48360402     1.70187739
H      3.39971132     3.73902386     0.13372673
H      1.59314074     2.64811472     2.23018770
      15
Molecule      18950 -1480.26722698   O=CC1C2C3CC2N13
O     -0.62192725     0.48062118     0.66944084
C      0.14109262     0.86118194    -0.18377427
C      1.20140159     1.90758190     0.03727518
C      1.48633620     2.43803193     1.43510799
C      2.24510322     1.12231492     1.78880582
C      3.52222138     1.84377483     2.22588965
C      2.97977272     2.63115086     1.03166265
N      2.60773112     1.31867477     0.28201931
H      0.11828791     0.43266682    -1.21116800
H      1.20935424     2.62157788    -0.79741226
H      0.87425163     3.06057607     2.09262479
H      1.81621846     0.18408653     2.13695468
H      3.49718066     2.34253893     3.19757444
H      4.46113594     1.30766346     2.06565385
H      3.41496819     3.46501139     0.47780476
      15
Molecule      18951 -1480.10219199   O=CC1C2C3CN2C13
O     -0.69410489     0.89169916     0.56672963
C      0.14521576     0.97812978    -0.29655257
C      1.31710216     1.91326302    -0.24898558
C      1.06652997     3.39038382    -0.64937775
C      0.41459750     3.77691022     0.71163102
C      1.42203917     4.91315669     0.84098390
N      2.29421890     3.84909792     0.17669536
C      1.55710694     2.75817846     1.00638196
H      0.07863364     0.35801592    -1.21976152
H      2.20981719     1.48292590    -0.71596902
H      0.87272052     3.80680314    -1.63933469
H     -0.63512928     3.70782796     1.00303935
H      1.28190222     5.80718799     0.22448135
H      1.76369454     5.18807139     1.84410407
H      1.93915649     2.44799137     1.97937687
      14
Molecule      18952 -1416.96030669   O=CC1C2C3OC2C13
O     -0.05386879    -0.12471068    -0.18895436
C      0.00242548     1.05588297     0.04613566
C      1.25998953     1.87030767     0.03323940
C      1.19748732     3.25989080    -0.66557400
C      0.52316812     3.95167068     0.56290230
O      1.50107740     5.02857383     0.64289399
C      2.27799991     3.85039523     0.29162079
C      1.46406293     2.87918935     1.20084068
H     -0.91992564     1.63229588     0.29771228
H      2.11812822     1.24173891    -0.21770001
H      1.04982434     3.49360237    -1.71920795
H     -0.52111683     4.18646443     0.75994495
H      3.35476987     3.94106720     0.15630395
H      1.61832901     2.68193853     2.26096871
      15
Molecule      18953 -1495.26407578   O=CN1C2C3CC2C13
O      0.05925598     0.01940455    -0.44462791
C      0.03064956     1.19179520    -0.13818254
N      1.05350402     1.87031350     0.46663652
C      2.50648236     1.64710932     0.24236392
C      2.60540999     2.71863584    -0.90597517
C      3.76825491     3.45018657    -0.20673059
C      2.87478843     2.98698014     0.96238902
C      1.56199779     3.23435519     0.14925663
H     -0.87557944     1.82503798    -0.24181349
H      2.97987526     0.67116055     0.31390364
H      2.42055240     2.54439664    -1.96629548
H      4.75412223     2.98409788    -0.28154020
H      3.84028296     4.52867854    -0.37076291
H      2.99391604     3.12219273     2.03691287
H      0.93077058     4.12182693     0.12016132
      14
Molecule      18954 -1365.13743719   O=CN1C2C3NC2C13
O      0.04298237     0.01956328    -0.43093220
C      0.02404175     1.18955399    -0.11791905
N      1.06343640     1.85850596     0.47318652
C      2.50640323     1.61428195     0.22150179
C      2.60354017     2.72236891    -0.89836161
N      3.70326930     3.49585193    -0.24368570
C      2.89985175     2.97032238     0.90504683
C      1.55849023     3.22459552     0.15441237
H     -0.87980261     1.82795154    -0.20263913
H      2.97050451     0.63201990     0.28104575
H      2.48753197     2.61732696    -1.97769584
H      4.58835051     2.98873812    -0.31943583
H      3.12892777     3.16103674     1.95302361
H      0.93676189     4.11738009     0.14223552
      13
Molecule      18955 -1298.10373816   O=CN1C2C3OC2C13
O      0.05029117     0.01542560    -0.41996341
C      0.01858076     1.18541553    -0.11155856
N      1.05564425     1.86927672     0.47059933
C      2.49703987     1.61750034     0.21902328
C      2.60074434     2.72307191    -0.89468402
O      3.70648996     3.41557863    -0.25942912
C      2.89229257     2.98504917     0.86390268
C      1.53218605     3.23710759     0.13729947
H     -0.89239866     1.81333278    -0.19260811
H      2.96664882     0.64035848     0.28816907
H      2.56911296     2.64700954    -1.98124894
H      3.20470205     3.22420673     1.87865969
H      0.89942679     4.12274960     0.11947128
      20
Molecule      18956 -1919.39082328   CCC1C2C3CC2C13
C      0.06758975     1.59196664     0.10218789
C     -0.18072186     0.08916822    -0.07283238
C      0.58793032    -0.50468261    -1.24641252
C      2.10226123    -0.79573227    -1.11192248
C      1.86773773    -2.14142171    -0.33480839
C      2.77351567    -2.93735850    -1.29454102
C      2.04926720    -1.92328832    -2.19991476
C      0.71024563    -2.03806666    -1.39268973
H      1.12664390     1.79931044     0.29010521
H     -0.22210980     2.14745230    -0.79689726
H     -0.50506786     1.99715861     0.94228556
H      0.08845846    -0.43750369     0.85126782
H     -1.25437117    -0.08757551    -0.22254419
H      0.31927601     0.01025092    -2.17981743
H      2.93197631    -0.10342384    -0.95384779
H      1.75213909    -2.25674938     0.74341389
H      3.85426219    -2.80773412    -1.17379763
H      2.52848661    -3.99457951    -1.44171991
H      2.13163375    -1.77147002    -3.27769173
H     -0.07418348    -2.78024506    -1.55712660
      19
Molecule      18957 -1790.56563933   CCC1C2C3CC2N13
C      0.02543270     1.58895204    -0.01970232
C     -0.16142305     0.06855208     0.04242483
C      0.59998402    -0.55614326     1.19807470
C      0.91284867    -2.05136618     1.24972127
C      2.09545315    -1.84517954     0.25309563
C      3.13055072    -2.50818734     1.16561616
C      2.18810093    -1.72920690     2.08515400
N      2.13084482    -0.53331825     1.09480641
H      1.08481419     1.84201287    -0.12031979
H     -0.51376990     2.02187298    -0.86761833
H     -0.34525805     2.06935200     0.89258770
H     -1.22627116    -0.17533954     0.15470354
H      0.15766138    -0.38365908    -0.90430643
H      0.27248026    -0.11662579     2.15104906
H      0.25052200    -2.92033814     1.33895408
H      2.06228988    -1.81002585    -0.83613018
H      3.10287445    -3.59852715     1.23544111
H      4.15335918    -2.12978212     1.08946862
H      2.24410699    -1.54444313     3.15972394
      19
Molecule      18958 -1788.94038980   CCC1C2C3CN2C13
C     -0.12591941     1.59313306     0.03478531
C      0.15577127     0.09473968    -0.12785623
C      0.77929981    -0.52537570     1.11330089
C     -0.09366125    -0.86149226     2.33401724
C     -0.66344011    -2.18123488     1.72463483
C     -0.20397662    -2.93083138     2.96814140
N      0.93219904    -1.92271361     2.82108170
C      0.82598692    -2.05138293     1.27577984
H      0.79317487     2.14547665     0.25899477
H     -0.55617293     2.01795641    -0.87721388
H     -0.82989707     1.77858533     0.85315438
H     -0.77498893    -0.43003474    -0.37767342
H      0.83105177    -0.05944068    -0.97954083
H      1.72255093    -0.03533339     1.38527083
H     -0.58018106    -0.20295070     3.05705230
H     -1.55348666    -2.31641360     1.10155140
H     -0.78009292    -2.80632148     3.89139339
H      0.11971184    -3.97131955     2.85666496
H      1.42602449    -2.79509445     0.74616688
      18
Molecule      18959 -1724.90430351   CCC1C2C3OC2C13
C      0.02763270     1.58841191    -0.10101702
C      0.02712792     0.08370888     0.19085679
C     -1.36532647    -0.53279103     0.12716011
C     -2.01023049    -0.80714886    -1.25520469
C     -1.23611478    -2.15425936    -1.43602135
O     -2.42723901    -2.94180130    -1.73114107
C     -2.84536610    -2.00067364    -0.69808890
C     -1.50861416    -2.07308008     0.10192368
H      1.03641122     2.00713494    -0.03404936
H     -0.35445441     1.79810288    -1.10587417
H     -0.60512878     2.12870316     0.61190671
H      0.69080334    -0.42855094    -0.51774734
H      0.45111588    -0.09457778     1.18787628
H     -2.03852716    -0.03538768     0.83731970
H     -2.31140459    -0.11968806    -2.04597197
H     -0.32074706    -2.37788741    -1.98198695
H     -3.87553983    -2.02846786    -0.34396509
H     -1.23767045    -2.81718485     0.85159164
      19
Molecule      18960 -1787.79393000   CCN1C2C3CC2C13
C     -0.11440988     1.64291277     0.05888260
C     -0.10844289     0.11606429     0.01561024
N      0.67879179    -0.43270471     1.12008101
C      2.16034366    -0.51194572     0.91236811
C      2.28232396    -1.72385060     1.88535786
C      3.12560909    -2.54161683     0.88894584
C      2.13530715    -1.78459976    -0.01784871
C      0.97870910    -1.89420471     1.04789626
H      0.89404814     2.04674529    -0.08222740
H     -0.74997101     2.05312802    -0.73199810
H     -0.48510946     1.99604579     1.02531014
H     -1.13343003    -0.25902174     0.13106722
H      0.24354033    -0.22653540    -0.97393462
H      2.81055029     0.36216165     0.84725375
H      2.33346381    -1.66072752     2.97180434
H      4.18125246    -2.26796557     0.79878963
H      3.01707427    -3.62958029     0.93218047
H      2.05218172    -1.82011483    -1.10370589
H      0.21345200    -2.66782558     1.14003043
      18
Molecule      18961 -1658.08521272   CCN1C2C3NC2C13
C     -0.00167722     1.64034291    -0.10274449
C      0.04420413     0.11396368    -0.09699550
N     -1.30296955    -0.44818021     0.01649441
C     -1.86668819    -0.53637444     1.39932277
C     -2.72711472    -1.78215628     1.01905999
N     -2.27297209    -2.64929943     2.15253301
C     -1.06274404    -1.83115179     1.81896532
C     -1.36908889    -1.91521793     0.28019183
H      0.99929301     2.05920183    -0.24434126
H     -0.64922835     1.99986679    -0.90736355
H     -0.39368629     2.02864636     0.84357060
H      0.46701928    -0.24534329    -1.04362614
H      0.72019165    -0.23557622     0.70427981
H     -2.14590409     0.33123658     2.00117547
H     -3.72734265    -1.80592251     0.58803088
H     -2.68538891    -2.32331230     3.03088832
H     -0.12000551    -1.93811302     2.35572151
H     -1.05844378    -2.67797875    -0.43425414
      17
Molecule      18962 -1591.66019788   CCN1C2C3OC2C13
C      0.05279505     1.64087917     0.07286091
C      0.06102869     0.11422439     0.08912956
N      0.65319787    -0.41960267    -1.13981882
C     -0.25720936    -0.49865653    -2.32285388
C      0.50471969    -1.73151882    -2.88635255
O     -0.68828572    -2.53311705    -3.10812962
C     -0.98552286    -1.82255556    -1.87417056
C      0.49531778    -1.88882634    -1.33951716
H      1.06514888     2.02622622    -0.07720212
H     -0.57771285     2.02582238    -0.73581768
H     -0.33708133     2.03700485     1.01536122
H      0.67478321    -0.24215157     0.92568052
H     -0.96304503    -0.26316788     0.26441179
H     -0.65356610     0.36606667    -2.85545587
H      1.32962689    -1.78512671    -3.59408333
H     -1.94852581    -2.00840467    -1.39982648
H      0.97683418    -2.64407309    -0.71689288
      18
Molecule      18963 -1728.37945095   COC1C2C3CC2C13
C      0.18846170     1.33037460     0.17532419
O     -0.31356629     0.08161332    -0.24390921
C      0.45278154    -0.51215939    -1.25706281
C      1.71772322    -1.30950474    -0.86699762
C      0.86634476    -2.51791138    -0.33289521
C      1.64162431    -3.53277473    -1.19577603
C      1.52670234    -2.27902059    -2.08540701
C      0.07844553    -1.96060214    -1.57269500
H      1.19491990     1.24613470     0.61233280
H      0.23550016     2.05000858    -0.65745217
H     -0.49323046     1.71795970     0.93630962
H      0.56093027     0.16996437    -2.11655833
H      2.67375921    -0.96688835    -0.46823384
H      0.47256775    -2.62790914     0.67620393
H      2.64643048    -3.80528755    -0.85651431
H      1.09379909    -4.42187564    -1.52510411
H      1.89593195    -2.11251148    -3.09841426
H     -0.85370421    -2.35541901    -1.97850021
      17
Molecule      18964 -1596.34392855   COC1C2C3CN2C13
C     -0.22416818     1.35011508     0.09320197
O      0.37466628     0.09634120    -0.15970382
C      0.86405149    -0.52471688     0.99091309
C     -0.09432847    -1.36109730     1.85939609
C     -0.15365832    -2.53923326     0.83790342
C      0.27029859    -3.49071459     1.95002186
N      1.09240125    -2.25554532     2.31805231
C      1.29935685    -1.97275263     0.80248801
H      0.48092014     2.04478459     0.57471121
H     -0.52667562     1.76496729    -0.87091690
H     -1.11274758     1.25990877     0.73533170
H      1.55998492     0.11876110     1.54954120
H     -0.85958523    -1.06088992     2.57741210
H     -0.84374034    -2.67532741     0.00160841
H     -0.46798511    -3.76250389     2.71196511
H      0.88542852    -4.35778973     1.68678428
H      2.16436224    -2.37851264     0.27576714
      16
Molecule      18965 -1533.24345888   COC1C2C3OC2C13
C      0.03455656     1.33501423    -0.22592094
O     -0.05022377     0.06528611     0.38356185
C     -1.30856321    -0.53652847     0.24128327
C     -1.60110398    -1.31057288    -1.06638933
C     -0.72611768    -2.52058682    -0.59956387
O     -1.76624967    -3.51593528    -0.83337235
C     -2.46966483    -2.35533023    -0.29944801
C     -1.35584116    -1.98725008     0.72888944
H      1.03492437     1.72558485    -0.02566202
H     -0.11385397     1.28070330    -1.31473903
H     -0.70892979     2.03341684     0.18873699
H     -2.10772010     0.13240456     0.59491524
H     -1.75058891    -0.96594474    -2.08884264
H      0.30568510    -2.77297014    -0.83267369
H     -3.54966980    -2.40688094    -0.17063847
H     -1.22166990    -2.39276503     1.73041070
      18
Molecule      18966 -1729.93128186   OCC1C2C3CC2C13
O     -0.06499391     1.47374119    -0.32990620
C      0.04914914     0.11630822     0.08180087
C     -1.33730802    -0.49163312     0.04834392
C     -1.97368248    -0.85427398    -1.31098127
C     -1.16313667    -2.19484040    -1.44023896
C     -2.43564856    -3.02476180    -1.69861338
C     -2.86764050    -1.96895176    -0.66441040
C     -1.49210850    -2.02771273     0.08733285
H      0.80905032     1.87296688    -0.29430663
H      0.72728644    -0.44373896    -0.58145689
H      0.45929475     0.04484054     1.10298751
H     -2.00127872     0.05764898     0.72717091
H     -2.26147845    -0.19540701    -2.13105663
H     -0.17313980    -2.31534583    -1.88165095
H     -2.87989430    -2.94786717    -2.69651625
H     -2.42110253    -4.06756916    -1.36436633
H     -3.84083997    -1.81268262    -0.19578765
H     -1.22712004    -2.72899425     0.88160096
      17
Molecule      18967 -1602.29397334   OCC1C2C3CC2N13
O      0.03318440     1.43020530     0.16373065
C      0.11267591     0.05280055    -0.16279553
C     -1.26776294    -0.57247860    -0.12863082
C     -1.50623215    -2.06291731     0.10814296
C     -1.20427601    -1.88078139     1.62833616
C     -2.52614540    -2.50493598     2.08224822
C     -2.84734507    -1.70325417     0.81991060
N     -1.91456560    -0.54032253     1.26077710
H     -0.51851076     1.48792432     0.95380102
H      0.53887933    -0.01060521    -1.17026694
H      0.79759112    -0.48150190     0.51527533
H     -1.91449732    -0.09137603    -0.87318021
H     -1.29202882    -2.93254118    -0.52212397
H     -0.23628801    -1.88230541     2.12950382
H     -2.60822796    -3.59228944     2.01160756
H     -2.94523313    -2.12395031     3.01715155
H     -3.80652487    -1.48198293     0.34835749
      17
Molecule      18968 -1599.17525128   OCC1C2C3CN2C13
O     -0.05866116     1.45186402    -0.31081861
C      0.06020738     0.10209385     0.11965271
C     -1.31973367    -0.51456343     0.06426302
C     -1.93173846    -0.86675047    -1.29781859
C     -1.11278393    -2.18458569    -1.47279578
C     -2.41543278    -2.94323685    -1.68937911
N     -2.86123321    -1.92777839    -0.64195205
C     -1.46970586    -2.04196334     0.04035861
H      0.80551306     1.86785772    -0.24096644
H      0.75537649    -0.46080970    -0.52373452
H      0.44884701     0.04379459     1.14926171
H     -2.01388966    -0.00460857     0.74021942
H     -2.31269164    -0.21015335    -2.08117205
H     -0.12762821    -2.32018759    -1.93098629
H     -2.92760545    -2.82973951    -2.65073928
H     -2.47528512    -3.98097097    -1.34387910
H     -1.30814066    -2.77508665     0.83386727
      16
Molecule      18969 -1535.47300002   OCC1C2C3OC2C13
O     -0.04385531     1.46411517    -0.29484474
C      0.05607966     0.10088103     0.09407982
C     -1.33941627    -0.48721736     0.05950759
C     -1.98018456    -0.78784534    -1.31504306
C     -1.22785744    -2.15213624    -1.45794393
O     -2.43113524    -2.92878303    -1.73071276
C     -2.83440339    -1.95252154    -0.72622069
C     -1.49826226    -2.02511544     0.07751121
H      0.83111207     1.85927322    -0.23941845
H      0.72060961    -0.45918019    -0.58425740
H      0.47321007     0.00573434     1.11004444
H     -1.99060761     0.05415136     0.75444782
H     -2.26351117    -0.10881161    -2.11775692
H     -0.31652925    -2.40638407    -1.99736248
H     -3.86392896    -1.95521252    -0.36935286
H     -1.24100033    -2.75152466     0.84888129
      18
Molecule      18970 -1815.86682112   C1C2C3CC=CC2C13
C     -0.07005041     1.61759198     0.01059964
C      1.43807753     1.26485703    -0.02817086
C      1.14745835     0.18035619     1.06364596
C      2.11719869    -0.98809638     1.22534771
C      2.53648778    -1.54247657    -0.10869185
C      2.04534921    -0.98653458    -1.21423733
C      1.09591077     0.16718952    -1.09484351
C     -0.00923898     0.06947468     0.01368587
H     -0.43800410     2.09505105     0.92325059
H     -0.48539844     2.08912559    -0.88475403
H      2.28566802     1.95250999    -0.06154853
H      0.84023985     0.58628139     2.03347039
H      2.99858261    -0.66320524     1.79781689
H      1.65199395    -1.77539992     1.83677933
H      3.22739589    -2.38000227    -0.13713418
H      2.31293901    -1.34516842    -2.20369854
H      0.75062698     0.55151363    -2.05815313
H     -0.84496684    -0.63317410     0.02898682
      15
Molecule      18971 -1522.22125506   C1C2C3OC=NC2C13
C     -0.04839621     1.59065282     0.01330086
C      1.46089032     1.25223992    -0.00915120
C      1.14699940     0.15999614     1.05034246
O      2.05236979    -0.93406915     1.15391496
C      2.43570241    -1.41652684    -0.05007707
N      2.05360747    -0.97144004    -1.17236975
C      1.13404744     0.14298435    -1.06922320
C     -0.00073601     0.04446795     0.00947213
H     -0.43299588     2.07003263     0.91755715
H     -0.44660719     2.05863942    -0.88956903
H      2.31188592     1.93239443    -0.01848376
H      0.90607379     0.46725328     2.06817591
H      3.12568019    -2.24997849     0.05117049
H      0.83076585     0.49479088    -2.05635396
H     -0.82908274    -0.66305358     0.02153714
      16
Molecule      18972 -1620.97493023   C1C=CC2C3OC2C13
C     -0.02348096     1.58062387    -0.02477611
C      1.37437493     2.13582204     0.02411595
C      2.40719185     1.29808258     0.09974948
C      2.15262586    -0.17927157     0.13440831
C      1.03678920    -0.74691457    -0.79366606
O      0.85988530    -1.88494711     0.12690983
C      0.95212388    -0.69057391     0.98646583
C     -0.01926326     0.05469415     0.02370845
H     -0.62137423     1.97677163     0.80875434
H     -0.53850200     1.92162037    -0.93453123
H      1.50786611     3.21306770    -0.00364190
H      3.43208370     1.65384249     0.13722036
H      3.03843569    -0.81171436     0.19655703
H      1.07708504    -0.95705144    -1.86339143
H      0.89019120    -0.83267840     2.06631050
H     -1.01518906    -0.39195147    -0.00952408
      14
Molecule      18973 -1392.27157414   N1C2C3OC=NC2C13
N     -0.06403028     1.54721863    -0.03538451
C      1.40971118     1.22773469    -0.00775086
C      1.14349547     0.13141719     1.06137003
O      2.05923752    -0.95362447     1.16469454
C      2.44069893    -1.42515807    -0.04668501
N      2.05054645    -0.97962506    -1.16577585
C      1.12073794     0.12514105    -1.07442788
C      0.00164319     0.04112846     0.01073819
H     -0.35432602     1.90597484     0.88119361
H      2.18466869     1.99305325    -0.02512626
H      0.88981493     0.44822752     2.07438093
H      3.13885022    -2.25214164     0.04709681
H      0.80179765     0.48841171    -2.04966510
H     -0.88403618    -0.59300551     0.01517130
      13
Molecule      18974 -1324.75783037   O1C2C3OC=NC2C13
O     -0.05802911     1.50279998     0.02690829
C      1.37997934     1.20602625    -0.01520437
C      1.13751508     0.11908244     1.06603283
O      2.05767304    -0.95747229     1.16174541
C      2.44493779    -1.43107773    -0.04782077
N      2.05723962    -0.99528235    -1.17196598
C      1.11892372     0.10550356    -1.08701242
C      0.00859330     0.03557112     0.00402165
H      2.08522811     2.03505452    -0.02627346
H      0.86992836     0.44905404     2.06724066
H      3.14775960    -2.25287743     0.05367860
H      0.79638476     0.46739437    -2.06215704
H     -0.92093900    -0.53065804     0.01586742
      20
Molecule      18975 -1947.34323257   C1C2C3CCCC2C13
C     -0.05710730     1.63693067     0.01019589
C      1.44428456     1.24860642    -0.00551139
C      1.11162718     0.17160446     1.07371342
C      2.06864926    -1.00878469     1.23702277
C      2.07557666    -1.87813374    -0.02794828
C      2.04580159    -0.99531176    -1.28321857
C      1.09200629     0.18316825    -1.08997533
C     -0.03242246     0.08640257     0.00167003
H     -0.43021009     2.11486897     0.92072049
H     -0.44662708     2.12455225    -0.88823837
H      2.30492222     1.92262399    -0.00971525
H      0.79995805     0.58802425     2.03777919
H      3.07608010    -0.62462570     1.44892193
H      1.78234843    -1.61185183     2.10635821
H      2.93007028    -2.56246243    -0.03935318
H      1.17429544    -2.50357466    -0.02312130
H      3.04926146    -0.60880498    -1.50922153
H      1.74373723    -1.58907872    -2.15362071
H      0.76294327     0.60983547    -2.04372442
H     -0.89585826    -0.58259424     0.00592554
      18
Molecule      18976 -1758.82558287   C1C2C3CCOC2C13
C     -0.04642502     1.61683725    -0.00836827
C      1.45805047     1.24640967    -0.00239494
C      1.12707654     0.16678198     1.07622266
C      2.09572599    -1.00947569     1.17649679
C      2.05960070    -1.78625796    -0.14175528
O      1.98776367    -0.91207984    -1.26026149
C      1.10679047     0.16124250    -1.06461900
C     -0.02592961     0.06730635     0.01235184
H     -0.42500979     2.09998607     0.89557838
H     -0.43720746     2.09408275    -0.91186802
H      2.31444346     1.92301924    -0.00880684
H      0.82829674     0.56568295     2.05073298
H      3.10595407    -0.63648811     1.38622198
H      1.82299423    -1.67966292     1.99964959
H      2.94768518    -2.40740373    -0.28649287
H      1.18104208    -2.45034514    -0.14461453
H      0.81894232     0.52649741    -2.05416457
H     -0.88888658    -0.60065333     0.02299278
      18
Molecule      18977 -1756.15615759   C1C2C3COCC2C13
C     -0.06968649     1.61341007     0.01002824
C      1.44073061     1.26396265    -0.00539337
C      1.13621279     0.16749854     1.06108736
C      2.09543274    -1.01078080     1.15620703
O      2.09626885    -1.78880434    -0.02766342
C      2.07429349    -0.99810559    -1.20290048
C      1.11703595     0.17898544    -1.07795563
C     -0.01154381     0.06255278     0.00117623
H     -0.45384412     2.08219293     0.92076826
H     -0.47006797     2.09191188    -0.88858866
H      2.28531976     1.95652062    -0.00924743
H      0.84705301     0.54366039     2.04793296
H      3.11299191    -0.64863016     1.39041576
H      1.79704489    -1.69173261     1.96051582
H      3.08752513    -0.63334863    -1.45139243
H      1.76149091    -1.67040818    -2.00900616
H      0.81026354     0.56569293    -2.05536179
H     -0.85030260    -0.63474961     0.00495174
      17
Molecule      18978 -1621.55537649   C1C2C3COCC2N13
C     -0.04301718     1.56391930     0.01022690
C      1.46186988     1.25188471    -0.00552753
C      1.10316489     0.16067887     1.02910449
C      1.98035347    -1.06909299     1.16542361
O      2.05685863    -1.82324824    -0.02730980
C      1.95812612    -1.05655545    -1.21037612
C      1.08373957     0.17161001    -1.04470250
N     -0.05337474     0.02701984     0.00221247
H     -0.47075814     1.99319710     0.92096391
H     -0.48771161     2.00274522    -0.88774934
H      2.31655365     1.93891305    -0.00991472
H      0.76012726     0.51277533     2.00760278
H      2.98282585    -0.75408786     1.50679797
H      1.57095180    -1.74417422     1.92469961
H      2.95406483    -0.73783479    -1.56708502
H      1.53455936    -1.72363672    -1.96895165
H      0.72246216     0.53396144    -2.01283690
      17
Molecule      18979 -1624.96840049   C1C2C3OCCN2C13
C     -0.05123652     1.62519725     0.02989989
C      1.43585579     1.21717340     0.00209040
C      1.11345312     0.15360982     1.09148563
O      1.98133155    -0.93018776     1.25299218
C      2.01881900    -1.76441407     0.10110124
C      1.99366075    -0.92339286    -1.17487588
N      1.05664315     0.21219335    -1.08263697
C     -0.01619308     0.08366768     0.00685521
H     -0.42428813     2.10339200     0.93733609
H     -0.41777107     2.08655427    -0.88645669
H      2.32005748     1.84930711    -0.10054287
H      0.85059016     0.51475625     2.09057881
H      2.92075077    -2.37818823     0.17708852
H      1.14903477    -2.43925955     0.11577821
H      2.98539066    -0.50981817    -1.39440890
H      1.70686109    -1.55039083    -2.02735619
H     -0.85634989    -0.60664660    -0.08379203
      16
Molecule      18980 -1573.15368862   C1C2C3OCOC2C13
C     -0.04080435     1.59074459     0.00988504
C      1.47012399     1.25410774    -0.00570901
C      1.15576089     0.15082818     1.04793421
O      2.07045835    -0.91641824     1.14485273
C      2.05354205    -1.69473695    -0.02683662
O      2.04914301    -0.90390649    -1.19023112
C      1.13647189     0.16215217    -1.06520147
C     -0.00684697     0.04254445     0.00127917
H     -0.42657010     2.05901110     0.91865942
H     -0.44304733     2.06868460    -0.88662687
H      2.31684397     1.93991920    -0.00976306
H      0.90373418     0.47475277     2.06011158
H      2.95962738    -2.30406680    -0.03837193
H      1.16054643    -2.34290506    -0.02215739
H      0.86604564     0.49688007    -2.06908114
H     -0.86218277    -0.63354885     0.00546365
      18
Molecule      18981 -1752.60947407   C1CC2C3OC2C3C1
C     -0.02561040     1.53718178     0.13035027
C      1.41645935     2.05410657     0.01499716
C      2.17525003     1.29213325    -1.07036299
C      1.39059246     0.50392412    -2.16575993
O      2.57494274    -0.35534066    -2.36112667
C      2.41010145    -0.23174403    -0.89802591
C      0.88826592    -0.48285678    -1.06539989
C     -0.06894324     0.00545521     0.02073014
H     -0.49812966     1.88237635     1.05521148
H     -0.61095556     1.95928106    -0.69628644
H      1.41570868     3.12702453    -0.20658389
H      1.94806212     1.93946808     0.96932994
H      3.05234770     1.81224286    -1.46148401
H      0.88636557     0.86701329    -3.06286437
H      3.12956677    -0.75162540    -0.26202199
H      0.66554000    -1.47960384    -1.45228165
H      0.20781506    -0.46066946     0.97604557
H     -1.08952298    -0.32816468    -0.19690811
      16
Molecule      18982 -1563.04200103   C1CC2C3OC2C3O1
C     -0.00988618     1.41655912     0.09861798
C      1.43014043     1.93304992     0.02465098
C      2.19037686     1.13023349    -1.02989719
C      1.36239098     0.35594961    -2.10250817
O      2.45902661    -0.61636875    -2.23119723
C      2.33207688    -0.39297912    -0.77898351
C      0.79022891    -0.53122397    -0.94669359
O     -0.07202110    -0.00430118     0.01642458
H     -0.50380605     1.69486583     1.03275787
H     -0.58985483     1.84791243    -0.73233450
H      1.41857809     2.99962048    -0.22504474
H      1.93412456     1.83585099     0.99388799
H      3.09548871     1.60237009    -1.41716550
H      0.89930845     0.70906416    -3.02464991
H      3.01743097    -0.92508150    -0.11822583
H      0.44566455    -1.52292553    -1.24159125
      15
Molecule      18983 -1443.29876163   C1OC2C3NC2C3O1
C      0.02799078     1.40036867     0.07492292
O      1.35152592     1.87831603     0.04234269
C      2.11654575     1.19197327    -0.91378715
C      1.37529915     0.40310903    -2.04311038
N      2.62769019    -0.43381882    -2.14385621
C      2.37964976    -0.31789870    -0.65763172
C      0.85515756    -0.52697011    -0.89271204
O     -0.03570673    -0.00672993     0.06454756
H     -0.43054033     1.74991519     1.00165619
H     -0.52296308     1.79524390    -0.79593371
H      2.97276303     1.79737150    -1.20986572
H      0.86441453     0.77568140    -2.93184896
H      2.37259476    -1.37752899    -2.45397411
H      3.03020783    -0.77675649     0.08702448
H      0.53080073    -1.53355169    -1.17211585
      14
Molecule      18984 -1376.03602165   C1OC2C3OC2C3O1
C      0.02361472     1.40297594     0.07819562
O      1.34517881     1.89117557     0.05743056
C      2.11122323     1.21184904    -0.90329375
C      1.38149104     0.40879901    -2.03184438
O      2.56484928    -0.45225629    -2.12927051
C      2.36725181    -0.30406802    -0.67774693
C      0.84551553    -0.52823722    -0.89795153
O     -0.03390261    -0.00477431     0.06325514
H     -0.44377252     1.74578659     1.00250942
H     -0.52086363     1.79633334    -0.79739685
H      2.96931407     1.81470395    -1.20024637
H      0.92627972     0.73704251    -2.96601785
H      3.06134954    -0.80688017    -0.00580649
H      0.53536226    -1.53146538    -1.18996645
      16
Molecule      18985 -1560.46419213   C1OCC2C3OC2C13
C     -0.00921178     1.57682503    -0.00084722
O      1.30640627     2.09908400     0.06208032
C      2.13591115     1.41525427     0.98504436
C      1.95276551    -0.09476161     0.89792509
C      1.30796995    -0.67247256    -0.39555867
O      0.86466910    -1.85267607     0.37547410
C      0.55955550    -0.68901682     1.23017417
C     -0.01248222     0.05326331    -0.00528401
H     -0.62469425     1.95093916     0.83633281
H     -0.44292372     1.96851984    -0.92641189
H      3.16262926     1.69696246     0.73070000
H      1.94591581     1.75731058     2.01778383
H      2.79050072    -0.67284018     1.29263757
H      1.74661521    -0.84516021    -1.37828649
H      0.09907404    -0.87851718     2.20105495
H     -0.92129786    -0.39326043    -0.41326330
      20
Molecule      18986 -1933.60830532   C1CC2C1C1CCC21
C     -0.16222313     1.30890438     0.48984669
C      1.19166242     1.67817607    -0.19557351
C      1.45209305     0.17197180    -0.50285647
C      0.03779532    -0.17123301     0.07686023
C     -0.41042803    -0.64317763    -1.34548720
C     -0.93974420     0.40145702    -2.37478844
C      0.49002432     0.52563097    -2.99083338
C      1.04042469    -0.41804345    -1.89178384
H     -0.13203282     1.44084179     1.57480948
H     -1.05902895     1.81344217     0.12034067
H      1.11101769     2.33103558    -1.06797731
H      1.92630473     2.12224973     0.48049074
H      2.36995322    -0.23880900    -0.07852269
H     -0.10372899    -0.92198344     0.85703572
H     -0.89911950    -1.61858824    -1.37745767
H     -1.68768998     0.00035292    -3.06301531
H     -1.34603120     1.32136018    -1.94755715
H      0.55698721     0.07989399    -3.98697479
H      0.91989775     1.52925932    -3.04821575
H      1.67046112    -1.24516027    -2.22534194
      18
Molecule      18987 -1747.50531205   C1CC2C1C1COC21
C     -0.08681191     1.36133591     0.50158273
C      1.22335089     1.68376480    -0.28596629
C      1.37988191     0.18006242    -0.64179943
C      0.02062378    -0.12937403     0.07958597
C     -0.59492287    -0.59034386    -1.28375026
C     -1.17013883     0.46812346    -2.24143048
O      0.14200394     0.75995287    -2.78803221
C      0.74910636    -0.28064656    -1.99213469
H      0.02452604     1.48933025     1.58141131
H     -0.98851706     1.89881377     0.19734133
H      1.09654390     2.32882408    -1.15662295
H      2.02959431     2.07950322     0.33512466
H      2.31700627    -0.30833056    -0.36958686
H     -0.06291334    -0.87091076     0.87549622
H     -1.06987760    -1.57097957    -1.28801574
H     -1.83200287     0.05408264    -3.01280638
H     -1.64667137     1.35382660    -1.80694070
H      1.31903880    -0.98716609    -2.60289156
      17
Molecule      18988 -1619.74626669   C1CN2C1C1OCC21
C      0.20390384     1.61577453    -0.27661235
C      1.52812671     1.50486407     0.53402739
N      1.34520684     0.02654557     0.71591567
C      0.05132322     0.09259277    -0.06488294
C      0.62616140    -0.86995897    -1.13278874
O      1.29185898    -0.22228927    -2.23540165
C      2.58137488    -0.34356272    -1.58300554
C      1.93765178    -0.90397329    -0.30390044
H     -0.57524401     2.22365840     0.18655687
H      0.32275356     1.90774461    -1.32087371
H      2.44121392     1.80237478     0.01127850
H      1.51539174     2.01586706     1.50152465
H     -0.84847330    -0.26193428     0.44890164
H      0.03111488    -1.73016779    -1.45028751
H      3.21363993    -1.07982297    -2.09655539
H      3.11934708     0.60839740    -1.53147598
H      2.39651456    -1.78877309     0.13937136
      16
Molecule      18989 -1556.18520507   C1OC2C1C1COC21
C      0.22691533     1.58676852    -0.04779291
O      1.51405555     1.40368286     0.59174403
C      1.30926515    -0.01046241     0.70295752
C     -0.03858229     0.06945078    -0.06593704
C      0.56606897    -0.79071038    -1.22295069
C      1.40824994    -0.09378347    -2.30834769
O      2.59850868    -0.13900231    -1.48342593
C      1.91684347    -0.87475688    -0.45964939
H     -0.45943859     2.14498060     0.60151192
H      0.30665602     2.10897715    -1.00724035
H      1.43790027    -0.38456500     1.72344302
H     -0.98840283    -0.27814971     0.33768120
H     -0.01647271    -1.66079316    -1.52210590
H      1.53652247    -0.69440229    -3.21778843
H      1.13709641     0.92752961    -2.59643801
H      2.43200269    -1.79865891    -0.17874684
      16
Molecule      18990 -1560.68444796   C1OC2C1C1OCC21
C      0.27420851     1.55531471    -0.21117796
O      1.56573906     1.40532263     0.44481808
C      1.32829107     0.00808244     0.69405660
C     -0.02586646     0.05574331    -0.06292166
C      0.58890086    -0.86810020    -1.16428144
O      1.23822983    -0.18227854    -2.25000856
C      2.54076821    -0.30640846    -1.61058392
C      1.91969116    -0.97065326    -0.37212412
H     -0.38448691     2.20917970     0.37182033
H      0.37241804     1.92877656    -1.23392982
H      1.45943943    -0.26028077     1.74599478
H     -0.98059309    -0.24948386     0.36359022
H     -0.01647282    -1.71370587    -1.50231411
H      3.19937567    -0.96048425    -2.19344510
H      3.01520675     0.66530719    -1.44990740
H      2.34760997    -1.90291140    -0.00557409
      20
Molecule      18991 -1951.03236074   C1CC2C3CC(C3)C12
C     -0.05475001     1.53366381    -0.25028508
C      1.45838997     1.63275970     0.11634752
C      1.47670886     0.11827106     0.47544460
C      1.40034664    -0.31488502     1.95173099
C      0.44625730    -1.54806826     1.83411094
C     -0.60031808    -0.44591256     1.46696497
C      0.15539674     0.44136036     2.49679121
C     -0.04798886     0.01841689     0.10600813
H     -0.72969983     2.15162241     0.34898092
H     -0.26479927     1.73403893    -1.30377463
H      2.09911665     1.88885038    -0.73100025
H      1.70400278     2.31100866     0.93866288
H      2.18174663    -0.48921095    -0.09667749
H      2.33251580    -0.35767867     2.51727711
H      0.67871298    -2.30692820     1.07985940
H      0.24381938    -2.02182172     2.79763836
H     -1.67454543    -0.62011082     1.54635910
H     -0.07490370     0.15330717     3.52511045
H      0.10587375     1.52916638     2.40715394
H     -0.33378297    -0.65395383    -0.70619610
      18
Molecule      18992 -1764.11737023   C1CC2C3CC(O3)C12
C     -0.06393538     1.52897810    -0.18571959
C      1.45443976     1.61570098     0.15449083
C      1.48823884     0.08698608     0.42829513
C      1.37986627    -0.34683683     1.90163724
C      0.46158616    -1.59137646     1.83372435
C     -0.52732387    -0.45576681     1.47431215
O      0.22468489     0.41766828     2.37890938
C     -0.04501206    -0.00058547     0.08475535
H     -0.71601970     2.09739372     0.48122562
H     -0.30384554     1.78896084    -1.21940993
H      2.08152142     1.92521138    -0.68493472
H      1.69498788     2.23509326     1.02144883
H      2.20000193    -0.50740549    -0.14737384
H      2.25297342    -0.27184156     2.55076802
H      0.67150706    -2.37077042     1.09550558
H      0.26454003    -2.01171872     2.82030933
H     -1.59606484    -0.49168145     1.68835413
H     -0.37520257    -0.65448946    -0.72437183
      18
Molecule      18993 -1764.08222970   C1OC2C3CC(C3)C12
C     -0.01982907     1.51798046    -0.20867711
O      1.36003637     1.62440655     0.21481576
C      1.45130621     0.19643396     0.43594750
C      1.47351857    -0.27140650     1.90014928
C      0.56902593    -1.54302468     1.78465503
C     -0.53894546    -0.47967649     1.48192998
C      0.22159047     0.42827351     2.49278253
C     -0.05515348     0.00967608     0.10332398
H     -0.68556283     2.16489158     0.37607416
H     -0.12889687     1.76287079    -1.27268110
H      2.21850303    -0.26434021    -0.19409518
H      2.43210819    -0.28331453     2.41844885
H      0.80140907    -2.27755184     1.00635820
H      0.43013413    -2.04428561     2.74476702
H     -1.60000354    -0.70197639     1.59819427
H      0.03466671     0.12457997     3.52483042
H      0.15197262     1.51301209     2.40160876
H     -0.34261654    -0.65052147    -0.71578058
      16
Molecule      18994 -1574.31269861   C1OC2C3CC(O3)C12
C      0.07623418     1.51922080     0.11971628
O      1.47991719     1.50278987    -0.23646937
C      1.48876867     0.07270677    -0.33475855
C      2.05940153    -0.66464309     0.89655297
C      1.14972633    -1.91893657     0.96023368
C      0.16078929    -0.79473868     1.36362435
O      1.27869120    -0.09892039     1.99291726
C     -0.01664376    -0.01849224     0.04286876
H     -0.08768905     1.95769293     1.10927686
H     -0.51654883     2.05484074    -0.63110858
H      1.86675675    -0.28966164    -1.29558383
H      3.13424656    -0.67308120     1.07211893
H      0.96187389    -2.49374244     0.04842826
H      1.40537598    -2.56693817     1.79846966
H     -0.69465972    -0.94445700     2.02205319
H     -0.73285026    -0.45229758    -0.65390859
      17
Molecule      18995 -1630.46601095   C1OC2C3CN(C3)C12
C     -0.01585707     1.50876948    -0.22834156
O      1.35912116     1.63531860     0.21113484
C      1.46450362     0.20995704     0.44986644
C      1.41233969    -0.24821606     1.91617956
C      0.45226170    -1.46594005     1.75013993
N     -0.61841596    -0.43214659     1.40544311
C      0.12553259     0.44628403     2.40319433
C     -0.03911822     0.01033765     0.10478134
H     -0.70313595     2.15293738     0.33210186
H     -0.11223724     1.72629750    -1.29886675
H      2.25680903    -0.25010061    -0.14695621
H      2.33917527    -0.27685290     2.49019554
H      0.65101628    -2.20244709     0.96513436
H      0.20917506    -1.96805595     2.68837532
H     -0.16996173     0.15925994     3.41388678
H      0.02572459     1.52378545     2.27520341
H     -0.34037681    -0.67367461    -0.68799297
      15
Molecule      18996 -1524.04228753   N=C1OC2C3CC2C13
N     -0.02895837     1.26829856    -0.02463283
C     -0.03069847     0.00880170    -0.00556491
O      1.07131899    -0.82344972    -0.02747549
C      0.46788621    -2.12333894     0.01102684
C     -0.79079287    -2.14444679    -0.89811496
C     -1.46145939    -3.12962473     0.08657516
C     -0.73149973    -2.11583112     0.99726958
C     -1.18516975    -0.94494138     0.04494832
H      0.92752778     1.62638721    -0.05995985
H      1.22496716    -2.90443698    -0.00086428
H     -0.81606215    -2.14268774    -1.98788641
H     -2.55252099    -3.11007832     0.12041157
H     -1.08674614    -4.15727996     0.09036810
H     -0.68862016    -2.08118129     2.08594042
H     -2.19632719    -0.54828566     0.07059179
      14
Molecule      18997 -1392.55458091   N=C1OC2C3NC2C13
N     -0.01346579     1.28377516    -0.02317619
C     -0.02909762     0.02570071    -0.00519149
O      1.07109538    -0.81592340    -0.02714518
C      0.47832846    -2.11040036     0.00898899
C     -0.79873569    -2.14157031    -0.87069728
N     -1.38234613    -3.15362296     0.08042248
C     -0.74255073    -2.11603940     0.96561339
C     -1.18918873    -0.92025388     0.04346077
H      0.94643236     1.63341105    -0.05741486
H      1.21743892    -2.90567776    -0.00256932
H     -0.88187475    -2.22397652    -1.95459981
H     -2.39845788    -3.03831069     0.10990859
H     -0.75921351    -2.16823856     2.05444082
H     -2.20191042    -0.52633405     0.06897100
      13
Molecule      18998 -1325.11613827   N=C1OC2C3OC2C13
N     -0.02401686     1.28258759    -0.02075769
C     -0.02879872     0.02551584    -0.00467623
O      1.08491273    -0.80359183    -0.02658649
C      0.50865290    -2.10302258     0.00666448
C     -0.78425036    -2.14734686    -0.85448179
O     -1.39246237    -3.10071398     0.07466033
C     -0.73193625    -2.12456546     0.94240410
C     -1.18618572    -0.92417860     0.04106129
H      0.93249742     1.64144138    -0.05315716
H      1.25152790    -2.89521557    -0.00492050
H     -0.92613089    -2.29569437    -1.92395996
H     -0.81125783    -2.24566943     2.02173833
H     -2.20224902    -0.54499854     0.06583598
      16
Molecule      18999 -1646.72289876   O=C1CC2C3CC2C13
O     -0.01895533     0.00553585    -0.03505896
C     -0.01948199     1.20843991    -0.00089269
C     -1.22582388     2.16595655     0.01478286
C     -0.46383012     3.48491445     0.05897938
C      0.79274220     3.38863935    -0.86986039
C      1.56428982     4.31189242     0.10094309
C      0.77548673     3.33589600     1.00391437
C      1.15608224     2.15472570     0.03646689
H     -1.84378404     2.03491923    -0.87983597
H     -1.86019072     1.98516199     0.88901670
H     -1.02112955     4.42235383     0.08021894
H      0.80165893     3.39761473    -1.96152964
H      2.65340508     4.21993255     0.10838306
H      1.25672718     5.36200435     0.12767466
H      0.76429096     3.28344240     2.09433899
H      2.16294130     1.74037693     0.03405768
      15
Molecule      19000 -1512.04305147   O=C1CC2C3CN2C13
O      0.01383310     0.02007304    -0.05325877
C     -0.01206973     1.21969965    -0.00386826
C     -1.21855772     2.17116707     0.03069727
C     -0.44323075     3.47612564     0.00950928
C      0.79775597     3.39099592    -0.92424092
C      1.50963133     4.27499930     0.10384049
N      0.73107263     3.31763302     1.01420985
C      1.14437370     2.19490008     0.01500732
H     -1.87735973     2.02453113    -0.83038282
H     -1.80333729     2.03327444     0.94546149
H     -0.98470803     4.41876760     0.09971864
H      0.83743505     3.41498684    -2.01902108
H      2.59425819     4.18553747     0.20407088
H      1.18984087     5.31749871     0.19800687
H      2.15828467     1.80956010     0.10941685
      14
Molecule      19001 -1449.11075433   O=C1CC2C3OC2C13
O     -0.02908068    -0.00778483    -0.03162432
C     -0.02560792     1.19384052     0.00020331
C     -1.23910831     2.14622824     0.01616730
C     -0.49790631     3.47445287     0.05671710
C      0.78629240     3.39499694    -0.82244392
O      1.50806719     4.28534549     0.09303948
C      0.77308425     3.34830582     0.94951316
C      1.15426169     2.13530478     0.03374993
H     -1.85715945     2.00715633    -0.87689781
H     -1.87041230     1.96057678     0.89131426
H     -1.03631383     4.41985790     0.07760632
H      0.91498482     3.54194095    -1.89493561
H      0.88572956     3.43851573     2.03005282
H      2.16906110     1.74739518     0.03108109
      15
Molecule      19002 -1514.54179417   O=C1CN2C3CC2C13
O     -0.01487821     0.00727735    -0.04564611
C     -0.00800689     1.20903300    -0.00299583
C     -1.18894238     2.19277389     0.03270486
N     -0.51210714     3.50405187     0.08112494
C      0.71469010     3.39938737    -0.83334168
C      1.45504516     4.35800655     0.11436645
C      0.71281047     3.33272274     0.98793205
C      1.15548413     2.16655958     0.03381334
H     -1.81912824     2.10756600    -0.85828105
H     -1.81998075     2.04256176     0.91446033
H      0.61641606     3.43839045    -1.91980901
H      2.54437227     4.31035182     0.11375155
H      1.07160718     5.37896018     0.15131976
H      0.61232582     3.29218744     2.07414036
H      2.16899188     1.76913720     0.02040462
      15
Molecule      19003 -1534.76203179   O=C1NC2C3CC2C13
O     -0.04432406    -0.01579793     0.04251772
C     -0.01321202     1.18719949    -0.03485913
N     -1.08700845     2.07146593    -0.13977228
C     -0.47375668     3.38399111     0.01791758
C      0.79249026     3.39513991    -0.88496489
C      1.50109124     4.32658803     0.12563945
C      0.74645459     3.30329674     1.00232989
C      1.16672923     2.15350974     0.00552415
H     -1.97193695     1.83271062     0.28175813
H     -1.16367506     4.22638894     0.03093599
H      0.80875798     3.42923395    -1.97522326
H      2.59170892     4.27494937     0.14837323
H      1.15523664     5.36418473     0.16803386
H      0.71787099     3.23259502     2.09116322
H      2.17328314     1.74161130     0.01211262
      14
Molecule      19004 -1404.05431944   O=C1NC2C3NC2C13
O     -0.06089666    -0.02683757    -0.10729447
C     -0.01895324     1.16904705     0.03728099
N     -1.08594032     2.05578988     0.17325576
C     -0.48078784     3.37299279     0.10029040
C      0.77023104     3.35522600    -0.84139984
N      1.42801169     4.35441062     0.07153974
C      0.78915472     3.34211523     0.98932001
C      1.16940459     2.12846374     0.06745837
H     -1.97989243     1.84083857    -0.24131222
H     -1.15240291     4.22694286     0.12427957
H      0.81783381     3.42822767    -1.92962790
H      2.44010268     4.20302959     0.06027700
H      0.85086907     3.40053472     2.07716928
H      2.17771847     1.71975666     0.05225463
      13
Molecule      19005 -1336.99049996   O=C1NC2C3OC2C13
O     -0.05733676    -0.02955825     0.03126865
C     -0.02087208     1.17199084    -0.04322095
N     -1.09500861     2.05582339    -0.15137709
C     -0.50726273     3.37077247     0.00950954
C      0.79783454     3.39848244    -0.83208610
O      1.44106016     4.29544132     0.13355911
C      0.74240917     3.31041020     0.95666427
C      1.16685370     2.13121461     0.00710620
H     -1.99852459     1.80420211     0.22031602
H     -1.18172944     4.22284330     0.01934306
H      0.94442431     3.58329032    -1.89614745
H      0.82953068     3.38678846     2.04102463
H      2.17765130     1.73523564     0.02048635
      14
Molecule      19006 -1472.55513560   O=C1OC2C3CC2C13
O     -0.06303053     0.00916276    -0.04073089
C      0.01176784     1.19940587    -0.00529399
O     -1.07540032     2.04624896     0.00625294
C     -0.45849077     3.33911753     0.05194583
C      0.78322353     3.36520265    -0.88030350
C      1.47784499     4.33334025     0.10551590
C      0.75938371     3.30947057     1.01498824
C      1.18778246     2.15120218     0.03769428
H     -1.20735847     4.12751339     0.06574438
H      0.78917057     3.37697195    -1.97024142
H      2.56900985     4.30864493     0.11851671
H      1.10687845     5.36216039     0.13109441
H      0.73794093     3.25717885     2.10353994
H      2.19339510     1.73923369     0.03826984
      13
Molecule      19007 -1340.75994934   O=C1OC2C3NC2C13
O     -0.07885988    -0.00555086    -0.03887991
C      0.00889051     1.18252453    -0.00470065
O     -1.07502927     2.03888161     0.00642149
C     -0.46828434     3.32730150     0.04927710
C      0.79171114     3.36195978    -0.85386269
N      1.39777197     4.35871937     0.09957665
C      0.77042764     3.31095630     0.98190976
C      1.19197105     2.12663921     0.03517636
H     -1.19838953     4.13036118     0.06311117
H      0.85649489     3.45613214    -1.93800690
H      2.41397588     4.24218975     0.10812050
H      0.81001839     3.34475476     2.07081936
H      2.19880695     1.71656737     0.03544103
      12
Molecule      19008 -1273.18219960   O=C1OC2C3OC2C13
O     -0.06783733    -0.00409428    -0.03665012
C      0.00793457     1.18374323    -0.00422153
O     -1.08922554     2.02692841     0.00750815
C     -0.49881898     3.32134739     0.04857167
C      0.77704166     3.36886322    -0.83577106
O      1.40700791     4.30708589     0.09499440
C      0.75839145     3.32028772     0.96043191
C      1.18855246     2.13188909     0.03390217
H     -1.23291092     4.12114208     0.06261920
H      0.90171340     3.52845371    -1.90572682
H      0.86075495     3.42175492     2.03980405
H      2.19890494     1.73625044     0.03374581
      18
Molecule      19009 -1806.19188012   CC1=CC2C3CC2C13
C     -0.04486158     1.50242171     0.02064269
C     -0.00791969     0.01343084    -0.03232425
C     -0.04868030    -0.83722026    -1.06369832
C      0.02852750    -2.21104809    -0.42034177
C     -0.83478626    -2.15343988     0.89552501
C      0.17775979    -3.07885209     1.60837600
C      1.04312662    -2.10242693     0.77920456
C      0.09224951    -0.91296036     1.17783790
H      0.85575909     1.90964645     0.49867571
H     -0.12140973     1.93715164    -0.98001438
H     -0.89692433     1.86213340     0.61225297
H     -0.12011343    -0.62322664    -2.12148493
H      0.01501587    -3.11311704    -1.03397293
H     -1.92676585    -2.17063416     0.95465430
H      0.24282655    -2.99191184     2.69694949
H      0.18715564    -4.12842787     1.29980907
H      2.13338469    -2.06034990     0.70318222
H      0.14323223    -0.49368203     2.18489150
      17
Molecule      19010 -1674.17957558   CC1=CC2C3CN2C13
C     -0.02127111     1.48752403     0.04359763
C     -0.03530510    -0.00008846    -0.02634007
C     -0.07655355    -0.84742696    -1.05993514
C     -0.01804955    -2.20530110    -0.40028040
C     -0.88621405    -2.17346062     0.89649765
C      0.19597110    -3.03458770     1.55237801
N      1.05027723    -2.06159128     0.73558444
C      0.04114784    -0.94721360     1.16095934
H      0.89346473     1.85278825     0.52729589
H     -0.07975574     1.93475445    -0.95236398
H     -0.86152599     1.86948973     0.63738306
H     -0.10633834    -0.64232174    -2.12083852
H      0.06073743    -3.11338815    -0.99968726
H     -1.97970244    -2.22641596     0.98134586
H      0.34481917    -2.94486080     2.63242358
H      0.29353105    -4.07569793     1.23078807
H      0.17941792    -0.55257921     2.16965306
      16
Molecule      19011 -1610.31479937   CC1=CC2C3OC2C13
C     -0.04366394     1.51450205     0.01294097
C     -0.00734612     0.02496405    -0.03254895
C     -0.05047592    -0.82226067    -1.06980113
C      0.02494447    -2.20205528    -0.45066980
C     -0.78562889    -2.15994583     0.89218176
O      0.17415641    -3.04364672     1.56324728
C      0.99440439    -2.11305487     0.77988995
C      0.09323399    -0.89265424     1.17863506
H      0.85666459     1.92274827     0.48987344
H     -0.11876369     1.94140063    -0.99108733
H     -0.89648178     1.87659955     0.60141093
H     -0.12306699    -0.59339554    -2.12450917
H      0.01093892    -3.10957599    -1.05162647
H     -1.85071560    -2.32612828     1.07333152
H      2.08104482    -2.22255985     0.82530732
H      0.14679703    -0.49785070     2.19257901
      20
Molecule      19012 -1947.24973366   CC1CC2C3CC2C13
C     -0.12483608     1.54985311    -0.02524489
C      0.02324815     0.02730764     0.00173968
C      0.93538149    -0.55441077    -1.12344626
C      1.97780365    -1.28109890    -0.27589537
C      1.26589905    -1.96182896     0.93961577
C      2.51992945    -1.69851752     1.80469169
C      2.32082206    -0.40832384     0.97547602
C      0.77798598    -0.50539580     1.22465539
H      0.85301495     2.04256159     0.02285367
H     -0.61956980     1.88451722    -0.94328066
H     -0.71935241     1.90783238     0.82265086
H     -0.97613100    -0.42307252    -0.04447344
H      0.39922289    -1.23192436    -1.79616061
H      1.38162993     0.23366409    -1.74091454
H      2.78620137    -1.81652648    -0.77919972
H      0.64583915    -2.86093659     0.91063915
H      2.36608914    -1.61955274     2.88508982
H      3.40835626    -2.29614106     1.57913627
H      2.93299260     0.49598789     0.99151660
H      0.38982267    -0.26514129     2.21781042
      18
Molecule      19013 -1751.01622753   CC1CC2C3OC2C13
C     -0.12047692     1.55939424    -0.02585660
C      0.01314832     0.03531483    -0.00146340
C      0.92169162    -0.54689977    -1.13774876
C      1.96909807    -1.28240066    -0.31185345
C      1.29332285    -1.93439361     0.93103312
O      2.48741344    -1.69608555     1.75338602
C      2.29561816    -0.46548288     0.97286504
C      0.75628797    -0.50298561     1.21992821
H      0.86175532     2.04354075     0.02358816
H     -0.61060595     1.89735163    -0.94490611
H     -0.71232689     1.92169730     0.82150472
H     -0.98962090    -0.40556283    -0.05343660
H      0.37708901    -1.21733130    -1.81007210
H      1.36268102     0.24436729    -1.75392818
H      2.78189397    -1.82163937    -0.79751047
H      0.79096271    -2.89825252     1.02574428
H      3.00965178     0.34562592     1.12053702
H      0.39074275    -0.28267272     2.22307041
      18
Molecule      19014 -1761.04320134   CC1OC2C3CC2C13
C     -0.09318163     1.53397703    -0.06658738
C      0.02913429     0.02048719     0.03193616
O      0.86966063    -0.49523654    -1.02708973
C      1.86943296    -1.19193401    -0.31459414
C      1.25287538    -1.96367159     0.89093566
C      2.55476867    -1.72398114     1.68622204
C      2.31162886    -0.39040861     0.94504292
C      0.77696498    -0.51516643     1.25138091
H      0.88230382     2.01468689     0.05373275
H     -0.49664904     1.82029508    -1.04201534
H     -0.76735882     1.91626621     0.70750909
H     -0.96496781    -0.43986965    -0.05967544
H      2.58871612    -1.65132728    -0.99206089
H      0.63467828    -2.86160606     0.85284373
H      2.45986680    -1.69811378     2.77455388
H      3.43261044    -2.30374762     1.38545101
H      2.91557505     0.51716470     0.97236488
H      0.39504304    -0.29461858     2.24892195
      16
Molecule      19015 -1563.18883825   CC1OC2C3OC2C13
C     -0.08835941     1.54376683    -0.06446337
C      0.01817495     0.02977152     0.03088833
O      0.85600825    -0.48596515    -1.04295507
C      1.85357623    -1.18928364    -0.35716121
C      1.27700742    -1.93733487     0.88339373
O      2.52330024    -1.72493149     1.62245995
C      2.28640638    -0.44857333     0.94357561
C      0.75497446    -0.51349271     1.24863271
H      0.89213747     2.01475254     0.05506082
H     -0.49015957     1.83354597    -1.03931696
H     -0.75682871     1.93170445     0.71129162
H     -0.97764227    -0.42254300    -0.06982857
H      2.57898082    -1.65297626    -1.02193288
H      0.78226273    -2.90448890     0.96851492
H      2.99972940     0.35930196     1.10251071
H      0.38920897    -0.30834866     2.25302588
      17
Molecule      19016 -1620.71953388   CN1CC2C3OC2C13
C      0.02523252     1.48973962    -0.11561587
N     -0.03295201     0.04750210     0.04946386
C     -1.40039309    -0.50507769     0.24946885
C     -1.17414858    -1.38689766     1.47051381
C     -0.24780595    -0.62422387     2.46634305
O      0.44109259    -1.86259285     2.84344240
C      0.27526341    -1.96162655     1.39146344
C      0.67248802    -0.47745143     1.19485598
H      1.06796672     1.80627014    -0.21852289
H     -0.50141875     1.77694513    -1.03114147
H     -0.42255909     2.05403015     0.72387050
H     -2.13298274     0.28936071     0.44982738
H     -1.74094385    -1.06255578    -0.63088024
H     -1.97651732    -2.01211447     1.85859530
H     -0.50630750     0.07562869     3.26119520
H      0.64372763    -2.85383583     0.88549602
H      1.71154184    -0.17035673     1.30436605
      18
Molecule      19017 -1760.47656029   OC1CC2C3CC2C13
O     -0.03895104     1.43055176     0.00185388
C      0.02020283     0.00995225     0.01743590
C      0.54587066    -0.59193932     1.35556772
C     -0.71810288    -1.30388317     1.83085200
C     -1.40026379    -1.98638313     0.59893104
C     -2.78355957    -1.71941844     1.23820851
C     -1.96644679    -0.42852313     1.48458021
C     -1.40235411    -0.53243774     0.02960713
H      0.86246792     1.76651635     0.01519426
H      0.58988122    -0.35644950    -0.84963100
H      1.38598469    -1.28031726     1.21347378
H      0.86618915     0.20423101     2.03587558
H     -0.69851039    -1.83697381     2.78378689
H     -1.06155960    -2.88792451     0.08326147
H     -3.63502502    -1.64135288     0.55594342
H     -3.04093654    -2.31649518     2.11826710
H     -2.28488970     0.48387287     1.98985942
H     -2.04877588    -0.28465792    -0.81372540
      16
Molecule      19018 -1563.93808456   OC1CC2C3OC2C13
O     -0.03762818     1.43657696     0.00490054
C      0.03252670     0.01787390     0.00595942
C      0.56763023    -0.58621108     1.34631684
C     -0.68424099    -1.29765065     1.83998894
C     -1.41073325    -1.95413019     0.62882988
O     -2.72417220    -1.70639427     1.23579236
C     -1.94929391    -0.47389064     1.45740644
C     -1.38470074    -0.52749575     0.00801803
H      0.86084076     1.78131795     0.00551085
H      0.60859566    -0.33884294    -0.86012086
H      1.40668283    -1.27374811     1.19675592
H      0.89535997     0.21211430     2.01961015
H     -0.68635636    -1.82973174     2.79045515
H     -1.24125325    -2.92175821     0.15437136
H     -2.43444683     0.34873189     1.98132474
H     -2.04985536    -0.30039229    -0.82296227
      20
Molecule      19019 -1932.90612222   CC1C2C1C1CCC21
C     -0.05438270     1.44262037     0.00319123
C      0.05332858    -0.06837195     0.03514969
C      1.41368741    -0.66039044    -0.21345982
C      0.79339752    -0.67480900     1.19592927
C      0.78184191    -2.22051651     1.18396299
C     -0.46632722    -2.97591482     0.63211638
C      0.16427221    -2.96119013    -0.80094371
C      1.40866924    -2.20593926    -0.24044509
H      0.84977049     1.91194642     0.40593690
H     -0.19049260     1.80878139    -1.02029156
H     -0.90374537     1.79220725     0.60025708
H     -0.82599391    -0.57334272    -0.35701766
H      2.21858956    -0.04298491    -0.59799444
H      1.04891292    -0.07016950     2.05966923
H      1.30875767    -2.67670906     2.02264684
H     -0.57504858    -3.98245766     1.04365369
H     -1.42385858    -2.46029353     0.74402187
H      0.40181002    -3.95965374    -1.17638810
H     -0.40400379    -2.43644848    -1.57357928
H      2.38639758    -2.65167023    -0.42622487
      18
Molecule      19020 -1745.72067512   CC1C2C1C1OCC21
C     -0.05733623     1.43253131     0.03445228
C      0.05921488    -0.07620824    -0.02819215
C      0.76794069    -0.66014515    -1.22068764
C      1.42286887    -0.67154008     0.17721280
C      1.35911617    -2.21363377     0.16704658
O      0.16485578    -2.82757403     0.71995177
C     -0.42925459    -2.95513637    -0.59983248
C      0.75351323    -2.20676420    -1.24729170
H      0.82576249     1.91884287    -0.39387842
H     -0.93312369     1.78339000    -0.52185876
H     -0.15747976     1.77643551     1.06934843
H     -0.78420747    -0.60884771     0.40069230
H      1.01487729    -0.04201563    -2.07621062
H      2.25145790    -0.08461817     0.55726348
H      2.27335823    -2.74436387     0.44312965
H     -0.50810472    -4.00920983    -0.89401359
H     -1.41982653    -2.48916406    -0.65962201
H      1.25558678    -2.66545375    -2.09751225
      17
Molecule      19021 -1612.10884894   CC1C2C3OCC3N12
C     -0.03195623     1.57068377     0.08875846
C      0.06474532     0.06327604    -0.07324734
C      0.47533791    -0.72440223    -1.25007321
C      1.77287146    -0.27423739    -1.94484539
O      2.06054087     1.14492645    -2.01414506
C      2.86384489     1.07031526    -0.80027110
C      2.48627197    -0.40673926    -0.60634741
N      1.21983910    -0.85257421     0.10450546
H      0.51109987     2.12335534    -0.67202783
H     -1.08881015     1.84736224     0.01085015
H      0.30619257     1.87411021     1.08549631
H     -0.76315357    -0.42636466     0.44161536
H     -0.12528592    -1.54631612    -1.63187450
H      2.03847900    -0.80641637    -2.86040464
H      3.92702938     1.21110974    -1.03234779
H      2.56161119     1.79402575    -0.03949828
H      3.28313998    -1.11893672    -0.40003909
      17
Molecule      19022 -1613.44418909   CN1C2C1C1OCC21
C     -0.13854585     1.31006079     0.05988240
N      0.08755867    -0.12365749    -0.09833098
C      0.83495776    -0.47178775    -1.31071300
C      1.50205480    -0.50243139     0.03623506
C      1.59294871    -2.05137941    -0.03822639
O      0.52710959    -2.80229904     0.56147984
C     -0.21880974    -2.81941587    -0.68526311
C      0.88670137    -2.01577778    -1.41130959
H      0.67948560     1.93997442    -0.32930841
H     -1.05976137     1.58475446    -0.46308129
H     -0.26710581     1.53402897     1.12314255
H      0.93495870     0.24361749    -2.11855337
H      2.20553960     0.18729000     0.48888943
H      2.58546548    -2.47584277     0.13558660
H     -0.34440684    -3.84549804    -1.05074591
H     -1.18900385    -2.32589462    -0.58722085
H      1.33604081    -2.42925320    -2.31212768
      18
Molecule      19023 -1742.20724961   OC1C2C1C1CCC21
O      0.16803488     1.30177781    -0.08029431
C      0.03508684    -0.09073135     0.00058003
C     -0.43326929    -0.67575281     1.30157169
C     -1.35300471    -0.66073020     0.04883052
C     -1.37366561    -2.20344516     0.04341602
C     -0.28795269    -2.97666071    -0.76803862
C      0.63836014    -2.99273152     0.49467205
C     -0.45195416    -2.21854478     1.29920096
H     -0.53357821     1.70768892     0.44007189
H      0.82596144    -0.54719552    -0.58535284
H     -0.46029270    -0.05282674     2.19030604
H     -2.20198445    -0.02468662    -0.18199336
H     -2.37353950    -2.63728133     0.07677248
H     -0.61248659    -3.97362903    -1.07540666
H      0.10324437    -2.46264573    -1.64968998
H      0.82155119    -3.99851734     0.88019719
H      1.60343507    -2.48959910     0.39376714
H     -0.78875798    -2.66302775     2.23623913
      16
Molecule      19024 -1556.09986378   OC1C2C1C1OCC21
O     -0.02503773     1.30483021     0.07624311
C     -0.01236442    -0.09195878    -0.01340558
C     -1.38887379    -0.67626539    -0.01206100
C     -0.53288761    -0.67461481    -1.30224782
C     -0.50028161    -2.21278024    -1.25395956
O      0.60121028    -2.82291209    -0.52606647
C     -0.21531610    -2.96828849     0.66760966
C     -1.39031074    -2.22060144     0.00278930
H      0.72783524     1.63737976    -0.42366341
H      0.81323497    -0.57781105     0.50202264
H     -2.23244650    -0.04577533     0.23919082
H     -0.62573200    -0.06008474    -2.18999526
H     -0.73715352    -2.74070734    -2.18067169
H     -0.42065397    -4.02553633     0.87526129
H      0.24642851    -2.50969513     1.54935817
H     -2.37449000    -2.68557715     0.01576780
      14
Molecule      19025 -1480.48999284   O=C1C=C2CC3C2C13
O     -0.10864066     0.07281906     0.37830037
C     -0.07282125     1.22265537     0.01625954
C     -1.21914254     2.17290376    -0.22017678
C     -0.66344566     3.37291145    -0.50765970
C     -0.27528364     4.33547913     0.60379748
C      1.13913457     3.64850752     0.39461420
C      0.78228347     3.24504766    -0.98871791
C      1.14882441     2.12330456    -0.05221844
H     -2.12496736     2.03795061     0.36273257
H     -0.16084043     5.38815396     0.32603786
H     -0.80423140     4.23961365     1.55528031
H      2.07001631     4.08239695     0.74995684
H      1.21403565     3.46096264    -1.95582538
H      2.13887047     1.67702970    -0.05765540
      13
Molecule      19026 -1350.07720993   O=C1C=C2CC3C2N13
O     -0.14390250     0.18137274     0.61658668
C     -0.11217177     1.22807644     0.03805091
C     -1.25296638     2.13459705    -0.33751188
C     -0.66930467     3.27379692    -0.76874636
C     -0.20418387     4.30904380     0.24232696
C      1.16981363     3.49834223     0.10331842
C      0.77093164     2.98235751    -1.20567974
N      1.13347391     1.98357483    -0.19238076
H     -2.15415750     2.07909166     0.26363913
H      0.00745896     5.31432876    -0.13528256
H     -0.73589639     4.35208698     1.19491048
H      2.12971745     3.86106231     0.45424774
H      1.22900574     2.99574508    -2.18617245
      13
Molecule      19027 -1349.73647229   O=C1C=C2CN3C2C13
O     -0.07803688     0.08956692     0.43343141
C     -0.07263699     1.22206232     0.02569037
C     -1.22308627     2.17097239    -0.17449605
C     -0.66383102     3.35600375    -0.52559026
C     -0.14134169     4.28934346     0.54974214
N      1.22946834     3.62644041     0.26652975
C      0.74996632     3.20866714    -1.06085018
C      1.15511677     2.11689800    -0.14557227
H     -2.06564926     2.08225377     0.50517805
H      0.00567136     5.33929539     0.28749417
H     -0.54970791     4.18132301     1.55714597
H      1.19641696     3.50971077    -2.00094170
H      2.15058545     1.68958029    -0.11720909
      13
Molecule      19028 -1341.96916008   O=C1C=C2NC3C2C13
O     -0.03718855     0.00589228     0.20952563
C     -0.04537156     1.17911034    -0.05802008
C     -1.22992360     2.11331792    -0.18045360
C     -0.68986913     3.33698873    -0.37315133
N     -0.34735553     4.13796300     0.82091123
C      1.06692110     3.62520622     0.46200778
C      0.73158743     3.30030705    -0.93159900
C      1.14541642     2.12704679    -0.06071159
H     -2.08570115     1.92862443     0.45969819
H     -0.27708731     5.13159455     0.57955707
H      1.93537942     4.09371676     0.91584460
H      1.13213365     3.57336858    -1.89853945
H      2.15369047     1.72274247    -0.09408274
      15
Molecule      19029 -1535.93108193   N=C1OC2CC3C2C13
N     -0.06666773     1.28173163    -0.16425217
C     -0.01376730     0.03341241     0.01912255
O      1.14068746    -0.70420775     0.14548958
C      0.76705252    -2.04704785     0.48893529
C      0.12626507    -2.06431373     1.90910108
C     -1.23164787    -1.92865482     1.22207383
C     -0.63905721    -2.29855625    -0.12141408
C     -1.16704882    -0.90613422     0.07824635
H      0.87467746     1.67713465    -0.19844995
H      1.60336085    -2.70631898     0.27033227
H      0.23230351    -3.04470423     2.38113210
H      0.45889448    -1.28060486     2.59638957
H     -2.19633047    -2.19883830     1.63304994
H     -0.94219248    -2.99720065    -0.88857189
H     -2.10730869    -0.59221254    -0.35273356
      14
Molecule      19030 -1409.30406365   N=C1OC2CC3C2N13
N     -0.05401573     1.28393249    -0.06703879
C      0.00902084     0.03046935     0.01212955
O      1.16088099    -0.72436028     0.05501533
C      0.75686355    -2.03826766     0.45283367
C      0.12727708    -1.96683673     1.87664606
C     -1.22675186    -1.76854458     1.18459837
C     -0.67116104    -2.19634390    -0.13119916
N     -1.13751269    -0.82324355     0.03029891
H      0.88557011     1.68164367    -0.06414018
H      1.55614162    -2.74309053     0.24090739
H      0.16209712    -2.93491841     2.38310471
H      0.50625431    -1.18250011     2.53751820
H     -2.21417877    -1.90644165     1.60621179
H     -1.04476336    -2.82142646    -0.93190374
      14
Molecule      19031 -1406.18032152   N=C1OC2CN3C2C13
N     -0.07338197     1.29075416    -0.21162985
C     -0.00926956     0.04906402     0.00319744
O      1.14522862    -0.67495655     0.19677580
C      0.75661876    -2.00102887     0.57926260
C     -0.02054632    -1.92769073     1.90960101
N     -1.33036413    -1.85717750     1.17581243
C     -0.61932058    -2.26957843    -0.07932636
C     -1.15965883    -0.89973033     0.02302610
H      0.86100407     1.70392594    -0.21948007
H      1.60451364    -2.67001829     0.45354426
H     -0.00188943    -2.86294011     2.47366215
H      0.20714089    -1.08143950     2.56491619
H     -0.94726603    -3.06508285    -0.73627820
H     -2.09565301    -0.59468165    -0.42320412
      15
Molecule      19032 -1535.48617772   O=C1CC2CC3C1N23
O      0.01386743     0.00351168    -0.10046533
C     -0.02397690     1.20132927     0.01651540
C     -1.26988787     2.09369041     0.07233760
C     -0.69573025     3.42751018     0.52600327
C     -0.05685884     3.34287330     1.93764850
C      1.25345748     3.10913206     1.20592839
C      1.14652729     2.13549129     0.06911075
N      0.70626775     3.54330871    -0.11609823
H     -1.68501804     2.16494404    -0.94072146
H     -2.03875512     1.67786003     0.72839888
H     -1.31227167     4.29841887     0.31307663
H     -0.05274288     4.31210838     2.44049937
H     -0.42336047     2.57927981     2.63033479
H      2.23826082     3.41639596     1.54517590
H      2.06610052     1.84733653    -0.42715505
      16
Molecule      19033 -1658.96498099   O=C1CC2CC3C2C13
O      0.01077803     0.00289921    -0.15303230
C     -0.02231918     1.19898204    -0.00421422
C     -1.28595190     2.07125891     0.09504571
C     -0.74699206     3.43381156     0.53368603
C     -0.06065549     3.32217332     1.93599806
C      1.26942899     3.12576184     1.21509402
C      0.68051411     3.55631925    -0.09951269
C      1.15169038     2.12820904     0.04554943
H     -1.74058102     2.11946648    -0.90281360
H     -2.02019484     1.63102547     0.77529346
H     -1.43411853     4.26722521     0.39862282
H     -0.07611408     4.27722225     2.46730597
H     -0.41609373     2.53242277     2.60724272
H      2.25681509     3.32108499     1.61617101
H      1.03281139     4.25171024    -0.84916025
H      2.09178032     1.80110159    -0.38081369
      15
Molecule      19034 -1536.48203525   O=C1CC2CC3C2N13
O     -0.01256673     0.00935564     0.14295643
C     -0.06347869     1.20185412     0.05800142
C     -1.31614797     2.09038675     0.01977031
C     -0.74238234     3.42767819     0.47978289
C     -0.04054860     3.26032723     1.87164493
C      1.27480702     2.99815617     1.12551696
C      0.68007932     3.44309053    -0.16013557
N      1.10409351     2.04864110    -0.01686569
H     -1.70442944     2.14021491    -1.00518379
H     -2.09491877     1.67172999     0.66113810
H     -1.38626420     4.29624190     0.35665711
H      0.01688675     4.20975888     2.40928883
H     -0.42325429     2.48615320     2.54466871
H      2.28121854     3.09554654     1.51408366
H      1.06987686     4.04023377    -0.97483060
      15
Molecule      19035 -1529.65786977   O=C1CC2CN3C2C13
O      0.01752715    -0.00403371    -0.19204511
C     -0.02604274     1.18724655    -0.01715727
C     -1.28887273     2.04833722     0.13611722
C     -0.73390711     3.39905681     0.59195717
C      0.05851463     3.20598678     1.90766180
N      1.35715757     3.06519968     1.16257097
C      0.66722779     3.52465402    -0.07591254
C      1.15177837     2.12280325     0.00144242
H     -1.77427278     2.11994220    -0.84532356
H     -2.00023113     1.59397835     0.83157460
H     -1.42508137     4.23779886     0.52955388
H      0.12619447     4.11141149     2.51475328
H     -0.20946253     2.35646066     2.54587435
H      1.05912495     4.29540418    -0.72894507
H      2.08846928     1.79869802    -0.43489670
      14
Molecule      19036 -1466.64525142   O=C1CC2OC3C2C13
O     -0.00261215     0.00291977    -0.11350660
C     -0.02037939     1.19948457     0.01834928
C     -1.27850044     2.08515799     0.12632875
C     -0.70192517     3.44122855     0.49999172
O     -0.06824154     3.29995163     1.81846192
C      1.18780043     3.18271556     1.16848540
C      0.69582634     3.55003310    -0.17583540
C      1.16515881     2.11589785     0.05402673
H     -1.78186000     2.11645876    -0.84800323
H     -1.97727250     1.69040386     0.86713614
H     -1.37279744     4.29882704     0.46533195
H      2.08621563     3.41460257     1.72668737
H      1.04243816     4.22814467    -0.94213090
H      2.12300647     1.77290077    -0.31571490
      15
Molecule      19037 -1527.02044747   O=C1CN2CC3C2C13
O      0.00356711    -0.00664878    -0.10221566
C     -0.02140872     1.19235486     0.01234590
C     -1.26693800     2.10286110     0.06351289
N     -0.77348364     3.42738362     0.47289587
C     -0.15187557     3.31794335     1.85000479
C      1.21647130     3.16958158     1.21155601
C      0.60904364     3.53288427    -0.10425451
C      1.14638293     2.13341206     0.06773206
H     -1.70599069     2.16380771    -0.94013046
H     -2.03137818     1.72174084     0.74494884
H     -0.26946078     4.26375188     2.38620094
H     -0.53551964     2.49907953     2.46892160
H      2.17881714     3.44812203     1.62362429
H      0.87197976     4.24013800    -0.87988206
H      2.09506257     1.82816696    -0.35490652
      15
Molecule      19038 -1549.82916165   O=C1NC2CC3C2C13
O     -0.02067219     0.01463917     0.17371543
C     -0.01667344     1.21338175     0.01152731
N     -1.13217365     2.02140141    -0.17633478
C     -0.76426716     3.42193845    -0.01890464
C     -0.20556581     3.70835234     1.42003024
C      1.18242483     3.37839451     0.87690666
C      0.70018987     3.48668241    -0.54922140
C      1.16291513     2.14676901    -0.05376295
H     -2.01575627     1.67903044     0.17418770
H     -1.51346720     4.09970964    -0.42318446
H     -0.27771383     4.77037459     1.67045176
H     -0.61755213     3.10649411     2.23695977
H      2.12936268     3.69279592     1.29743597
H      1.08326930     4.01643654    -1.41046014
H      2.12653134     1.74484244    -0.33635849
      14
Molecule      19039 -1424.88951634   O=C1NC2CC3C2N13
O     -0.05038427     0.03881650     0.28243259
C     -0.05212953     1.21194311     0.02892164
N     -1.15534389     2.01902123    -0.22834722
C     -0.74940642     3.40207359    -0.02515596
C     -0.17607212     3.60400769     1.42115716
C      1.19443652     3.20628815     0.85849557
C      0.71631060     3.36849291    -0.54019718
N      1.13128896     2.04294889    -0.08793791
H     -2.03844798     1.68696962     0.13383574
H     -1.46066350     4.12564998    -0.41650818
H     -0.16695215     4.65918569     1.70726309
H     -0.61889424     3.00427123     2.22230994
H      2.16520652     3.39897016     1.29678638
H      1.15068000     3.80779612    -1.42926672
      14
Molecule      19040 -1420.11479679   O=C1NC2CN3C2C13
O     -0.01139033    -0.00778981     0.11538663
C     -0.02040272     1.19467482    -0.00613244
N     -1.14125673     2.00856053    -0.11840226
C     -0.75440098     3.39866963     0.08124372
C     -0.05828590     3.57458893     1.45975561
N      1.28728499     3.29795019     0.85645387
C      0.68267415     3.46654990    -0.50089518
C      1.16228946     2.12890050    -0.10221672
H     -2.00795305     1.65813692     0.26701672
H     -1.51951106     4.10416831    -0.23665875
H     -0.05151970     4.60947264     1.81042571
H     -0.36746913     2.90254885     2.26715135
H      1.08766672     4.10647844    -1.27505725
H      2.12330535     1.73214275    -0.40004487
      14
Molecule      19041 -1485.18501869   O=C1OC2CC3C2C13
O     -0.01341937     0.00457477    -0.22945154
C      0.00535228     1.18037969    -0.01146558
O     -1.13551026     1.92085393     0.17507121
C     -0.75252826     3.25520983     0.53452629
C     -0.09030414     3.24036698     1.94425327
C      1.25500757     3.11428007     1.23265422
C      0.64848245     3.51868010    -0.08991828
C      1.17111607     2.11922251     0.06067468
H     -1.58876707     3.92110356     0.33923485
H     -0.18194414     4.21239354     2.43569418
H     -0.41730846     2.44543971     2.62072218
H      2.22985507     3.35992869     1.63454644
H      0.94473873     4.23509067    -0.84334265
H      2.10379704     1.80721545    -0.38824390
      13
Molecule      19042 -1359.45596646   O=C1OC2CC3C2N13
O     -0.03572640    -0.00866773    -0.07434678
C     -0.02954520     1.17690328     0.01647133
O     -1.16324255     1.94313782     0.09690307
C     -0.74510615     3.25993623     0.46953114
C     -0.09607551     3.19465236     1.88386843
C      1.24552112     2.98018436     1.17360669
C      0.67694993     3.40591238    -0.13382832
N      1.13485098     2.02716707     0.01901011
H     -1.54317027     3.96634576     0.26065066
H     -0.11104045     4.16912171     2.37862394
H     -0.47482323     2.42264398     2.55884585
H      2.24092902     3.10446877     1.57982721
H      1.04604469     4.02442644    -0.94163740
      13
Molecule      19043 -1354.64108630   O=C1OC2CN3C2C13
O     -0.01100435    -0.00505053    -0.28067775
C      0.00016259     1.16184865    -0.02434335
O     -1.13692336     1.88439093     0.23713636
C     -0.74124994     3.20469416     0.62817845
C      0.05658324     3.10821273     1.94422948
N      1.35316746     3.04491704     1.18708377
C      0.62695810     3.48564808    -0.04530915
C      1.16485578     2.11269808     0.01430638
H     -1.58992564     3.87570572     0.52389898
H      0.05398757     4.03623082     2.51986663
H     -0.16480577     2.25400677     2.59080636
H      0.94903139     4.29284053    -0.69094709
H      2.09354146     1.81232872    -0.45062625
      18
Molecule      19044 -1823.06372722   CC1=CC2CC3C2C13
C      0.07142912     1.46858226     0.03717026
C     -0.04194567    -0.02055571    -0.03242803
C     -0.13609975    -0.80239801    -1.11656191
C     -0.04813056    -2.25358391    -0.70306456
C      1.42419555    -2.50430602    -0.17904226
C      0.94690519    -2.11326573     1.21331915
C     -0.49729716    -2.26744107     0.79886385
C     -0.01877189    -0.89662948     1.18191962
H      1.02752896     1.77536310     0.48046058
H     -0.00234776     1.92305939    -0.95458506
H     -0.71589166     1.90084581     0.66831642
H     -0.09536833    -0.46774741    -2.14684377
H     -0.45036437    -2.99288494    -1.39402067
H      1.66876481    -3.56960189    -0.20600273
H      2.22591272    -1.92834102    -0.65383703
H      1.42193916    -2.38561041     2.14860483
H     -1.31894051    -2.80795240     1.25326247
H     -0.27075047    -0.49671972     2.15858779
      16
Molecule      19045 -1630.66367643   CC1=CC2OC3C2C13
C      0.06554199     1.46772910     0.03823257
C     -0.08013186    -0.01892324    -0.01965287
C     -0.15581374    -0.80309560    -1.10999544
C     -0.03187264    -2.23257669    -0.66816847
O      1.37930970    -2.38037116    -0.17635869
C      0.91514910    -2.13142985     1.12559171
C     -0.52689612    -2.26739095     0.80964503
C     -0.05197539    -0.88434938     1.19084565
H      1.03321818     1.75034023     0.47132461
H     -0.00313374     1.91514899    -0.95666673
H     -0.70624222     1.92144644     0.67240116
H     -0.08844995    -0.47733041    -2.14013711
H     -0.27412108    -3.03577982    -1.36138666
H      1.54480742    -2.42240409     1.95770090
H     -1.34625295    -2.82238519     1.24821052
H     -0.25833525    -0.49597511     2.18183485
      18
Molecule      19046 -1773.83686439   CC1C=C2CC3C1C23
C      0.05009712     1.56716739    -0.11920626
C     -0.00886657     0.04006612    -0.00505133
C      0.81483744    -0.62169739    -1.11509639
C      1.55317835    -1.62635272    -0.60494825
C      2.98144035    -1.27471483    -0.16821020
C      2.25185880    -1.01750816     1.20482470
C      0.72757923    -0.56960756     1.20895576
C      1.13105713    -1.94884085     0.84265639
H      1.08566628     1.91595391    -0.19137632
H     -0.49191727     1.92198346    -1.00190025
H     -0.40052544     2.03462652     0.76270624
H     -1.06564880    -0.26311214     0.04794045
H      1.16723080    -0.01251696    -1.94466552
H      3.68144836    -2.10907453    -0.04097067
H      3.47040917    -0.44795658    -0.69182285
H      2.77654121    -0.98978229     2.15734413
H      0.36841557    -0.35424525     2.21527013
H      0.84149825    -2.90209841     1.26460682
      15
Molecule      19047 -1456.50344339   CC1N=C2OC3C1C23
C     -0.02710633     1.54450194    -0.09064809
C      0.01119035     0.02529998    -0.00108392
N      0.87829426    -0.46246811    -1.15324015
C      1.59199100    -1.32471798    -0.56626400
O      2.92955185    -1.07063619    -0.21729571
C      2.30774490    -1.02667264     1.14591376
C      0.76246044    -0.54735465     1.23420508
C      1.19751501    -1.91426690     0.82821135
H      0.98727760     1.95035510    -0.11966737
H     -0.55194012     1.86446994    -0.99405410
H     -0.54904932     1.95365668     0.78246971
H     -1.01333953    -0.37701132    -0.02033893
H      3.01285093    -0.97345548     1.96644559
H      0.41451526    -0.33246056     2.24310018
H      0.91958232    -2.91711824     1.12098120
      16
Molecule      19048 -1586.73111100   OC1C=C2CC3C1C23
O      0.02261472     1.44401945     0.28141088
C      0.04755031     0.04712133     0.03652107
C      0.61492017    -0.68148582     1.27412663
C     -0.22112840    -1.67608514     1.62231671
C     -1.31955813    -1.34823049     2.63790822
C     -2.13238025    -1.05235592     1.31919803
C     -1.36482611    -0.54351466     0.03469762
C     -1.24873796    -1.95141422     0.50890030
H      0.89220350     1.80140980     0.07501145
H      0.53026254    -0.15902049    -0.93238984
H      1.14538127    -0.07536067     2.00440598
H     -1.79185619    -2.19276224     3.15322797
H     -1.11441897    -0.53786314     3.34269325
H     -3.21895662    -1.01515848     1.28904264
H     -2.03950546    -0.28990454    -0.78097950
H     -1.45802728    -2.87483361    -0.01395767
      15
Molecule      19049 -1457.30289045   OC1C=C2CN3C1C23
O     -0.02811704     1.44061429     0.25494006
C      0.05077441     0.04619762     0.03374528
C      0.60907842    -0.65543254     1.28503961
C     -0.20067470    -1.68657355     1.60174198
C     -1.37800617    -1.34538152     2.50984908
N     -2.15998697    -1.12256102     1.19971609
C     -1.34336909    -0.60098909    -0.00866703
C     -1.19329906    -1.98147846     0.47353192
H      0.83240565     1.82653045     0.06264235
H      0.54465613    -0.16373342    -0.92923305
H      1.03509794    -0.00964004     2.04935192
H     -1.89319640    -2.16513902     3.01929806
H     -1.27330930    -0.47954133     3.16862019
H     -2.03690192    -0.32773532    -0.79814658
H     -1.46078987    -2.91938482     0.00072306
      20
Molecule      19050 -1955.93258218   CC1CC2CC3C2C13
C     -0.24797962     1.56334419     0.03305117
C      0.02301333     0.05506056    -0.01899535
C      0.73898988    -0.44504099    -1.31478600
C      2.12843592    -0.90441596    -0.84884185
C      2.93747445     0.28539850    -0.23818208
C      2.40772867    -0.11559892     1.13904987
C      1.92875643    -1.45529138     0.59631960
C      0.92462945    -0.46541737     1.10271165
H      0.67652132     2.14340813    -0.04422040
H     -0.90930259     1.87401057    -0.78317866
H     -0.73270044     1.84052580     0.97578996
H     -0.94474015    -0.45460064     0.06786965
H      0.18935565    -1.28528893    -1.75349351
H      0.80354953     0.33581761    -2.08081704
H      2.66508592    -1.52338418    -1.56823456
H      4.01482214     0.10810799    -0.30444394
H      2.72447721     1.29078269    -0.61942545
H      2.89479993     0.08994627     2.08584281
H      2.08319072    -2.46245637     0.95996368
H      0.48505281    -0.63524470     2.08087178
      18
Molecule      19051 -1765.75830749   CC1CC2OC3C2C13
C     -0.13311383     1.57246646     0.01305673
C      0.02797759     0.04799179    -0.01108374
C      0.84817610    -0.47864180    -1.23425482
C      2.16983367    -0.91573121    -0.61615908
O      2.77746633     0.26541670     0.01659357
C      2.28338357    -0.18914466     1.27795581
C      1.83669681    -1.52113187     0.76810484
C      0.80012293    -0.50099726     1.19540499
H      0.84588648     2.05779724    -0.01656157
H     -0.71595594     1.92136239    -0.84633235
H     -0.65281539     1.89913662     0.92050453
H     -0.96871448    -0.40784202    -0.01928055
H      0.35450477    -1.33385316    -1.71056380
H      1.00074901     0.29153632    -1.99636723
H      2.88094602    -1.42571205    -1.26838069
H      2.81222206     0.11872028     2.17248264
H      1.96916873    -2.53323459     1.12311235
H      0.28863342    -0.64537261     2.14166098
      18
Molecule      19052 -1769.51771672   CC1OC2CC3C2C13
C     -0.26167536     1.55933303     0.00398278
C      0.03744598     0.06266653    -0.01701390
O      0.70914405    -0.32481200    -1.23186302
C      1.99873838    -0.80696563    -0.88765132
C      2.89587466     0.32188546    -0.28691740
C      2.42463066    -0.12953281     1.09813235
C      1.90100633    -1.44295942     0.52486561
C      0.93610775    -0.45740480     1.09995098
H      0.65460555     2.15336257     0.04477460
H     -0.82192332     1.84627886    -0.89052827
H     -0.86956434     1.80783076     0.88106879
H     -0.91757359    -0.48265091     0.01193122
H      2.39021636    -1.38249266    -1.72544836
H      3.95894740     0.10137301    -0.42533642
H      2.68956149     1.34102010    -0.62706713
H      2.95084828     0.02692045     2.03276999
H      2.03977517    -2.47160476     0.82770974
H      0.49308213    -0.65586617     2.06939830
      17
Molecule      19053 -1640.84564508   CC1OC2CN3C2C13
C     -0.30935909     1.55362208     0.02270408
C      0.02627264     0.06620452    -0.05583186
O      0.75125682    -0.26426416    -1.25781520
C      2.03603161    -0.72205305    -0.86895246
C      2.81265477     0.37550427    -0.11060971
N      2.32469168    -0.14452761     1.21773480
C      1.88321600    -1.40825541     0.51118942
C      0.87781573    -0.49859598     1.07400495
H      0.58359250     2.17251863     0.13321860
H     -0.83860549     1.86593089    -0.88178545
H     -0.96178714     1.74190777     0.88217569
H     -0.91804121    -0.49783424    -0.08023081
H      2.50050686    -1.23399559    -1.71085868
H      3.89658313     0.23439246    -0.14179621
H      2.56957793     1.41495168    -0.34757142
H      2.14432587    -2.40686930     0.83811579
H      0.40722217    -0.70260126     2.02949479
      17
Molecule      19054 -1632.07557274   CN1CC2OC3C2C13
C     -0.00708422     1.46219003    -0.01118324
N     -0.01407486     0.00980163     0.02505837
C     -1.37048083    -0.57593182     0.00499814
C     -1.25340710    -1.78144977     0.92963383
O     -0.22207580    -2.66088481     0.37487182
C      0.72074980    -2.07076531     1.26777327
C     -0.31263933    -1.33424689     2.07717703
C      0.64110161    -0.55744034     1.19301856
H      1.02373081     1.82982982    -0.02155374
H     -0.48932996     1.80457984    -0.93239190
H     -0.53424779     1.93183814     0.84128186
H     -2.12729399     0.12623695     0.39749138
H     -1.65884814    -0.87143138    -1.00909611
H     -2.17763687    -2.31636195     1.14821735
H      1.59766507    -2.64653742     1.54097265
H     -0.51623349    -1.24694027     3.13547656
H      1.45401138     0.01634388     1.62238383
      17
Molecule      19055 -1648.23833413   OC1CC2CC3C1N23
O     -0.02968912     1.46635891    -0.00580293
C      0.02147719     0.04266372     0.02976617
C      0.65895119    -0.53983869     1.31963140
C     -0.55352168    -0.90459200     2.16615336
C     -1.48129114     0.30637224     2.45684523
C     -2.26899629    -0.14638269     1.23748555
C     -1.39603789    -0.50311186     0.09028627
N     -1.57529554    -1.49115512     1.18176376
H      0.86530775     1.79022940    -0.14869795
H      0.53456984    -0.33214828    -0.86632243
H      1.23601837    -1.44060682     1.08336595
H      1.32559358     0.18098125     1.80375505
H     -0.35011436    -1.57541900     3.00053015
H     -2.05401483     0.16458726     3.37601332
H     -1.04495689     1.30737135     2.44010069
H     -3.34433673    -0.06028506     1.11200585
H     -1.89246605    -0.77056682    -0.83661825
      18
Molecule      19056 -1770.19166189   OC1CC2CC3C2C13
O     -0.03109581     1.45652421    -0.03695980
C      0.02546630     0.03177175     0.02475877
C      0.69235038    -0.51654901     1.32011731
C     -0.48988184    -0.91212316     2.21071875
C     -1.43853966     0.30765255     2.46576726
C     -2.27301505    -0.14962156     1.27034806
C     -1.55573876    -1.48701546     1.22868347
C     -1.38970435    -0.52247329     0.08790306
H      0.86974572     1.78112653    -0.13377320
H      0.54230754    -0.35194859    -0.86708964
H      1.30121893    -1.39749259     1.08428662
H      1.34673540     0.23310678     1.77891100
H     -0.22495629    -1.50310605     3.08749944
H     -1.99240244     0.19126978     3.40134701
H     -0.99314233     1.30528999     2.42156754
H     -3.32430894     0.06010933     1.11039340
H     -1.93244585    -2.49873591     1.15604314
H     -1.92057619    -0.70935864    -0.83861516
      17
Molecule      19057 -1642.32656742   OC1CC2CN3C2C13
O     -0.02571291     1.43421979    -0.11771153
C      0.04324340     0.01709590     0.00918108
C      0.69438925    -0.47745756     1.33453428
C     -0.50508468    -0.85157704     2.20958873
C     -1.48285589     0.34537679     2.31433943
N     -2.30352738    -0.15678270     1.15727097
C     -1.54130769    -1.45164538     1.22117139
C     -1.36751140    -0.55201514     0.06298046
H      0.87133389     1.76448198    -0.22888720
H      0.56660849    -0.40666378    -0.86043545
H      1.32170947    -1.35576577     1.14370614
H      1.32369542     0.29978092     1.78227421
H     -0.26689991    -1.39178826     3.12564191
H     -2.11029843     0.31156526     3.20835049
H     -1.07486885     1.35031934     2.17954298
H     -2.01894988    -2.42459447     1.22704439
H     -1.89573244    -0.72981214    -0.86719460
      16
Molecule      19058 -1581.38410281   OC1CC2OC3C2C13
O      0.06476746     1.42753292    -0.03846941
C      0.03973576     0.01168236    -0.00245191
C      0.70463134    -0.57418944     1.28052452
C     -0.49679390    -0.89682025     2.15377458
O     -1.30423191     0.33625432     2.28552191
C     -2.18483574    -0.16559261     1.27033180
C     -1.55497810    -1.51591895     1.21235089
C     -1.38612821    -0.55909219     0.04400010
H     -0.36569560     1.71456608     0.77739394
H      0.56305464    -0.31170811    -0.90592678
H      1.26190893    -1.49288258     1.06261204
H      1.38823712     0.15160389     1.72869742
H     -0.31451178    -1.35111804     3.12833309
H     -3.21280686     0.17566756     1.27541740
H     -1.95611478    -2.51910047     1.19854144
H     -1.94142124    -0.72934301    -0.87105569
      17
Molecule      19059 -1639.54481795   OC1CN2CC3C1C23
O     -0.03349600     1.46767274    -0.02514541
C      0.01671333     0.04205274     0.01032849
C      0.64552737    -0.54276707     1.31332412
N     -0.47108736    -0.94599956     2.18703208
C     -1.36339265     0.25338834     2.44406181
C     -2.25661228    -0.16934124     1.28941023
C     -1.39245696    -0.52179577     0.07840616
C     -1.50073493    -1.47217231     1.23561909
H      0.86652077     1.79111486    -0.13297127
H      0.53863441    -0.33161725    -0.88328559
H      1.23738099    -1.43534997     1.07907786
H      1.29463879     0.17968403     1.81873108
H     -1.84839897     0.14936628     3.41912352
H     -0.86478947     1.22331204     2.37301856
H     -3.31949608     0.00975151     1.18179354
H     -1.93589849    -0.73155507    -0.83535325
H     -1.80327225    -2.51144796     1.21536152
      20
Molecule      19060 -1943.16841208   CC1C2C1C1CC2C1
C      0.01918656     1.51784713     0.03419747
C     -0.02355183     0.00405337     0.00473067
C      1.26622208    -0.73066240    -0.27935794
C      0.66920812    -0.74108430     1.12226444
C      0.46599725    -2.25754446     1.31278392
C      1.84368548    -2.79065101     0.77928760
C      1.27092060    -2.24349248    -0.57695843
C     -0.09943250    -2.74868887    -0.04805834
H      0.96923505     1.88036071     0.44150137
H     -0.09162328     1.93663329    -0.97213365
H     -0.78536819     1.92450927     0.65683801
H     -0.95228842    -0.39053670    -0.39379527
H      2.15456966    -0.15513653    -0.51859562
H      1.10914247    -0.17338533     1.93577657
H      0.04352903    -2.59318008     2.26044134
H      2.75191705    -2.32252791     1.16962367
H      1.92923137    -3.88091483     0.80761765
H      1.66329098    -2.56490344    -1.54232145
H     -0.15876983    -3.83867250    -0.08143778
H     -1.02688666    -2.32967155    -0.43998580
      18
Molecule      19061 -1756.72907374   CC1C2C1C1CC2O1
C     -0.04734006     1.47409573     0.00285089
C      0.01009333    -0.03781694     0.02131529
C      1.33169518    -0.71478375    -0.25150893
C      0.74270354    -0.72000788     1.15146697
C      0.53778492    -2.24560715     1.29201512
C      1.89581835    -2.81917629     0.80261031
C      1.29256160    -2.23891131    -0.50587237
O     -0.02232918    -2.62672725    -0.00193594
H      0.87592762     1.91687586     0.39191725
H     -0.19214427     1.84998463    -1.01586433
H     -0.87671467     1.84390335     0.61556900
H     -0.87500767    -0.54099190    -0.35214219
H      2.20914487    -0.14073661    -0.52563865
H      1.16000586    -0.15004000     1.97341025
H     -0.01320904    -2.63791450     2.14668390
H      2.82244292    -2.38983897     1.19321845
H      1.91484168    -3.91058227     0.80653085
H      1.51779847    -2.62433261    -1.50019473
      19
Molecule      19062 -1809.61808182   CC1C2C3CC(C3)N12
C     -0.11238515     1.57670438     0.03698178
C      0.01743886     0.06301487    -0.10352072
C      0.47828738    -0.77666292    -1.24906141
C      1.57474106    -0.35827021    -2.23504144
C      2.73837163    -1.25109639    -1.65913876
C      2.54592401    -0.27940713    -0.45053273
C      2.30742403     0.81338518    -1.53118226
N      1.22882542    -0.78378734     0.04956446
H     -0.20654026     2.09236520    -0.92192963
H     -1.01443109     1.80034653     0.61372149
H      0.73083842     2.01346465     0.57898158
H     -0.78044797    -0.43843078     0.44410809
H     -0.08295368    -1.67581371    -1.49869854
H      1.32158750    -0.33775840    -3.29482083
H      2.52604683    -2.30597555    -1.47182390
H      3.68727718    -1.12534749    -2.18544628
H      3.28003386    -0.17043587     0.34700116
H      3.24052110     1.05286601    -2.04560553
H      1.78514518     1.73317321    -1.29511244
      19
Molecule      19063 -1814.80758513   CN1C2C1C1CC2C1
C     -0.08153259     1.42074368    -0.01376475
N      0.01423644    -0.03219810     0.02276949
C      1.37198516    -0.55829015    -0.20270554
C      0.78262175    -0.56279758     1.16256779
C      0.65838518    -2.07882507     1.41560017
C      2.06746569    -2.54486335     0.90081235
C      1.47456106    -2.07258173    -0.47509518
C      0.11925381    -2.61662884     0.05957076
H      0.81362556     1.93776669     0.37430570
H     -0.24024458     1.74541257    -1.04718865
H     -0.94316040     1.74002960     0.58139784
H      2.16047976     0.12364600    -0.50452995
H      1.10212240     0.11555139     1.94718282
H      0.25125653    -2.40573480     2.37231397
H      2.94905902    -2.02076052     1.28310957
H      2.21062573    -3.62695709     0.95903790
H      1.89235701    -2.39318222    -1.42934192
H      0.09388336    -3.70794820     0.04501526
H     -0.80014029    -2.19107311    -0.33590827
      17
Molecule      19064 -1621.76684718   CN1C2C1C1CC2O1
C     -0.09865368     1.40304610    -0.02118005
N      0.03427949    -0.04822779     0.03550065
C      1.39934667    -0.53822992    -0.19078903
C      0.81675992    -0.53819272     1.17672003
C      0.71633917    -2.07322940     1.38692164
C      2.12912773    -2.53853148     0.92801564
C      1.48133320    -2.07327859    -0.40876081
O      0.20776102    -2.54197961     0.10947863
H      0.78202189     1.95353794     0.35403937
H     -0.27267542     1.70442913    -1.05887662
H     -0.96760331     1.70447294     0.57211374
H      2.18387763     0.13603571    -0.51610406
H      1.12566825     0.13610567     1.96782645
H      0.19166156    -2.47099720     2.25454481
H      3.01118037    -2.01143609     1.30377184
H      2.24702766    -3.62183439     0.97827294
H      1.74353182    -2.47109456    -1.38818420
      18
Molecule      19065 -1753.00794259   OC1C2C1C1CC2C1
O      0.09680051     1.38460942    -0.02497137
C      0.08523249    -0.01425114    -0.04123510
C     -0.31214983    -0.75363785     1.21282202
C     -1.24194067    -0.73175078    -0.00849221
C     -1.33513510    -2.24271252    -0.29264057
C     -1.55895578    -2.79167886     1.16072419
C     -0.08921301    -2.27203962     1.34391294
C      0.12214378    -2.75649194    -0.11848167
H     -0.62658172     1.69229482     0.53129280
H      0.90053981    -0.35348910    -0.66801084
H     -0.51910655    -0.17390847     2.10745083
H     -2.14922451    -0.13553408    -0.03377234
H     -1.95405780    -2.55669666    -1.13324431
H     -2.34174530    -2.32470350     1.76503669
H     -1.63801208    -3.88162173     1.20138038
H      0.55066516    -2.61565343     2.15677917
H      0.16531337    -3.84631173    -0.17087703
H      0.92720646    -2.33871135    -0.72389615
      16
Molecule      19066 -1567.28145501   OC1C2C1C1CC2O1
O     -0.05435835     1.34126169    -0.05961874
C      0.02216020    -0.05542002    -0.02102381
C     -0.41927098    -0.73308145     1.26146883
C     -1.31516355    -0.73045251     0.02524519
C     -1.32474315    -2.25128078    -0.23452223
C     -1.61330730    -2.83788455     1.17412753
C     -0.18480572    -2.25518951     1.35168820
O      0.07469511    -2.62885105    -0.03902245
H      0.75234693     1.68983157     0.33364960
H      0.82131882    -0.50169360    -0.60599649
H     -0.63343950    -0.13948500     2.14138556
H     -2.21803437    -0.13820797    -0.05039860
H     -1.76442807    -2.63674198    -1.15392395
H     -2.43320533    -2.42067246     1.76456341
H     -1.61845008    -3.92928389     1.17402075
H      0.54521215    -2.64739307     2.05942688
      17
Molecule      19067 -1639.00829735   C1C2C3CC(CN12)O3
C     -0.00376683     1.43950908    -0.18262429
C      1.30216892     0.75273572     0.02503073
C      2.02961407     0.78453567     1.35539715
C      1.13244620     1.15667251     2.55299851
C      0.74230341    -0.32766138     2.43254211
C     -0.33108019    -0.56042770     1.36040881
N      0.03866298    -0.00429799     0.04280852
O      2.04579056    -0.60169081     1.83842327
H     -0.38522878     2.09546555     0.59481659
H     -0.29880902     1.72905847    -1.18862469
H      1.93735020     0.54753195    -0.83493605
H      3.03384205     1.20869395     1.28527236
H      1.73436029     1.34058126     3.44411817
H      0.36829298     1.92761472     2.45455832
H      0.56208089    -0.91909578     3.33457464
H     -0.45295060    -1.64106513     1.22465552
H     -1.29799002    -0.15759709     1.68642037
      18
Molecule      19068 -1773.29846127   C1C2CC1C1OC1C2
C     -0.04557938     1.53324949    -0.03098167
C      1.51011200     1.49894443    -0.00225156
C      1.38150297     0.12805803     0.72907154
C      0.01531057    -0.01819302    -0.01064151
C      0.31187594    -0.54390871    -1.41108961
O      0.01957321     0.31571545    -2.51821016
C      1.39283322     0.14286039    -2.13418295
C      2.07702260     1.30146897    -1.41967313
H     -0.45447602     1.92025138     0.90573430
H     -0.53734607     2.00547303    -0.88157393
H      2.03286089     2.30657895     0.51583239
H      2.14766474    -0.63230847     0.54589521
H      1.24832360     0.25790233     1.80600282
H     -0.79439656    -0.56824056     0.47324726
H      0.11797279    -1.59983144    -1.59588563
H      1.98460626    -0.39830350    -2.87135405
H      1.97439839     2.21940971    -2.01177932
H      3.15019056     1.08031765    -1.35813583
      20
Molecule      19069 -1956.45278753   C1C2CC3CC(C3)C12
C     -0.00044745     1.53088549    -0.16739139
C      1.30054798     0.77730184     0.00953024
C      2.09788129     0.79896112     1.31764792
C      1.42467740    -0.03449808     2.42384323
C     -0.06681404     0.36506663     2.58525772
C     -0.35408617    -0.58974754     1.39180643
C      0.90348948    -1.38992236     1.85708160
C     -0.02123425     0.03920446     0.04430181
H     -0.34244679     2.18668902     0.62521809
H     -0.22635491     1.89915762    -1.16283935
H      1.90151624     0.67876071    -0.88883421
H      3.09461111     0.38320353     1.12589076
H      2.25555461     1.82696016     1.67033608
H      2.04730226    -0.06135642     3.32187296
H     -0.48946115    -0.03987770     3.50900611
H     -0.34059757     1.42019775     2.51222679
H     -1.32179531    -1.09698613     1.37417139
H      1.49691870    -1.89167209     1.08685880
H      0.67141553    -2.09495598     2.66013023
H     -0.27705586    -0.57781662    -0.81290584
      18
Molecule      19070 -1768.91468012   C1C2CC3CC(O3)C12
C      0.00242982     1.53923027    -0.15743802
C      1.28994127     0.77166095     0.02446521
C      2.07719699     0.74884968     1.33806068
C      1.34115744    -0.07524277     2.40797686
C     -0.12034167     0.37273185     2.59236715
C     -0.33406223    -0.57992700     1.39736233
O      0.86624864    -1.31611343     1.81107862
C     -0.03827000     0.04235936     0.04287060
H     -0.34695756     2.19441506     0.63196694
H     -0.21439793     1.90967930    -1.15410606
H      1.89611928     0.66260368    -0.86848045
H      3.04769656     0.27511960     1.15585219
H      2.28158025     1.75847090     1.71778145
H      1.95832519    -0.25305369     3.29286016
H     -0.55483988    -0.04357964     3.50248482
H     -0.37498405     1.42954352     2.50875569
H     -1.21990155    -1.21912757     1.39240195
H     -0.29906681    -0.57299675    -0.81208230
      17
Molecule      19071 -1646.84275307   C1C2CC3NC3C1O2
C     -0.07731460     1.56918212     0.05265344
C      1.46144659     1.46706712    -0.00257467
C      2.09078763     1.27845054     1.38834533
C      1.40744292     0.12801020     2.12176454
N      0.00942576     0.32470844     2.55715076
C      0.29774839    -0.55004701     1.40185445
C      0.04003430     0.03446241     0.01664693
O      1.34113096     0.16090346    -0.64186920
H     -0.54494447     2.02941774     0.92069895
H     -0.48707933     1.95728319    -0.88089638
H      2.02162809     2.17590886    -0.61828667
H      3.14937733     1.02886125     1.25688452
H      2.03771643     2.20907178     1.96605638
H      2.04347600    -0.47401177     2.76487994
H     -0.17590009    -0.24347867     3.37989201
H      0.16770091    -1.62234877     1.51692989
H     -0.66586649    -0.54821463    -0.57960329
      16
Molecule      19072 -1584.65217213   C1C2CC3OC3C1O2
C     -0.08406275     1.56047057     0.06656079
C      1.45681696     1.46966740     0.00295025
C      2.09458778     1.26692164     1.38703086
C      1.41039330     0.11548979     2.11276461
O      0.04877591     0.30154794     2.52333692
C      0.31067516    -0.55292456     1.40138825
C      0.04546957     0.02742574     0.01169449
O      1.34199440     0.16852806    -0.64853804
H     -0.55083832     2.00683403     0.94249965
H     -0.50231571     1.95839739    -0.85872434
H      2.00922873     2.18758304    -0.60862905
H      3.15177037     1.01101617     1.25435561
H      2.04958202     2.18791817     1.98066992
H      2.01162243    -0.44425189     2.82698432
H      0.09621619    -1.60633542     1.56823289
H     -0.65658565    -0.56152524    -0.58208478
      18
Molecule      19073 -1763.91907723   C1C2OC3CC(C3)C12
C     -0.00399550     1.53385064    -0.15698103
C      1.28918201     0.77541139     0.04641498
O      2.00129564     0.84711064     1.25797317
C      1.47590674     0.03805382     2.30716672
C     -0.01654351     0.36266678     2.57913832
C     -0.32010357    -0.60895842     1.40224904
C      0.99289593    -1.35467409     1.80779605
C     -0.01822398     0.03300720     0.05188904
H     -0.35208019     2.18608193     0.63424541
H     -0.20643621     1.90086121    -1.15784556
H      1.96605423     0.69073821    -0.79802511
H      2.20269422     0.10056612     3.11817508
H     -0.34586496    -0.06586884     3.52942367
H     -0.33427956     1.40503657     2.52735193
H     -1.27092368    -1.14547162     1.40834926
H      1.57073673    -1.84371555     1.01987747
H      0.84839469    -2.03806154     2.64834409
H     -0.24972787    -0.59105006    -0.80694516
      17
Molecule      19074 -1628.66443126   C1C2OC3CN(C3)C12
C      0.02330884     1.53729320    -0.08196939
C      1.30703721     0.73752887     0.01593059
O      2.03781000     0.69612709     1.22147878
C      1.48945517    -0.17577739     2.20745163
C      0.00875103     0.16765509     2.47428026
N     -0.35593895    -0.67133792     1.27127273
C      0.90848596    -1.46242325     1.57911516
C     -0.02975162     0.03453717     0.02910760
H     -0.26692515     2.16686734     0.74936837
H     -0.21793907     1.95422161    -1.05436541
H      1.96577259     0.70028748    -0.84577985
H      2.22277143    -0.21867849     3.01546220
H     -0.38853551    -0.31729245     3.37049683
H     -0.30009786     1.21257790     2.46588406
H      1.40984584    -1.89203124     0.70910386
H      0.69789288    -2.23852936     2.31947071
H     -0.34318224    -0.52434389    -0.84826570
      20
Molecule      19075 -1915.95395391   CC1C2C1C1C(C)C21
C      0.08066232     1.54225293    -0.00320318
C      0.06819486     0.02576971    -0.00839580
C      1.39831906    -0.63934432    -0.25590827
C      0.78703669    -0.63906918     1.13796536
C      0.78941815    -2.19240456     1.14258983
C      0.09165848    -2.89686723     0.00251818
C     -1.29537862    -2.68414956    -0.60572700
C      1.40307220    -2.19267891    -0.25678441
H      1.01983112     1.92791932     0.40844463
H     -0.02711181     1.94162428    -1.01750504
H     -0.73826038     1.94191566     0.60471041
H     -0.84287121    -0.39598886    -0.40788035
H      2.24992236    -0.06988609    -0.60784379
H      1.10508942    -0.06934879     2.00262162
H      1.12670617    -2.74159252     2.01379735
H      0.31009924    -3.96070068     0.09850370
H     -1.25530484    -2.14380300    -1.55561282
H     -1.75915345    -3.65453933    -0.80873423
H     -1.96675568    -2.14323353     0.06697055
H      2.27231434    -2.74212750    -0.59868671
      18
Molecule      19076 -1732.79774512   CC1C2C1C1C(O)C21
C      0.00083507     1.52144648     0.03519042
C      0.00891907     0.00661905     0.03504803
C      1.34648066    -0.64381508    -0.23406882
C      0.76271817    -0.64758892     1.16688126
C      0.75958040    -2.19888040     1.17970130
C      0.06482733    -2.89575981     0.05987297
O     -1.22417575    -2.58414125    -0.39711995
C      1.35803413    -2.19463968    -0.25300134
H      0.94214222     1.92605955     0.42448435
H     -0.13611425     1.91559844    -0.97778518
H     -0.81142347     1.91016669     0.65885787
H     -0.89585287    -0.45854487    -0.32941762
H      2.19053635    -0.07113925    -0.59811164
H      1.10001739    -0.08213654     2.02660582
H      1.10183872    -2.75011582     2.04773225
H      0.23155836    -3.97484479     0.12740669
H     -1.24792798    -2.77026421    -1.34236391
H      2.21425278    -2.74794832    -0.62197675
      19
Molecule      19077 -1793.12587796   CC1C2C1C1C2N1C
C     -0.18035147     1.32896645    -0.08369969
C      0.04677510    -0.16448443     0.01104694
C      1.46482044    -0.65344032    -0.15649297
C      0.80124135    -0.66718578     1.21773996
C      0.93928283    -2.21734036     1.24373378
C      1.58283597    -2.20404348    -0.09012982
N      0.24156693    -2.80130082     0.07906220
C      0.26760832    -4.26008524     0.07720417
H      0.66368347     1.89294080     0.32900710
H     -0.31019377     1.64083324    -1.12577709
H     -1.07906628     1.62500462     0.46831578
H     -0.75107004    -0.78429901    -0.38044387
H      2.26319479    -0.01313533    -0.51038034
H      1.01556089    -0.03894328     2.07331343
H      1.15164781    -2.82342992     2.11572129
H      2.40220149    -2.79761238    -0.47629289
H      1.18393067    -4.69288022     0.51504115
H     -0.59038932    -4.63468208     0.64463994
H      0.18067089    -4.61884760    -0.95342344
      19
Molecule      19078 -1789.92620718   CC1C2C1N1C(C)C21
C     -0.07531180     1.43828637     0.00678203
C      0.03731688    -0.07446483    -0.01478041
C      0.69065064    -0.65677992    -1.23915438
C      1.45210517    -0.59964455     0.06533464
N      1.73553133    -2.08944064     0.06859889
C      0.50781824    -2.92622403     0.03349252
C     -0.71597215    -2.84455126     0.93915088
C      0.89582451    -2.18026014    -1.19071783
H      0.78774898     1.90758294    -0.47766465
H     -0.97461259     1.77283056    -0.52149449
H     -0.12754100     1.81462517     1.03383425
H     -0.79049217    -0.57537376     0.46348998
H      0.84388509    -0.08507871    -2.14549120
H      2.27500957     0.03501941     0.37068875
H      0.86011922    -3.95466303    -0.04955760
H     -0.54190628    -2.19443229     1.79989697
H     -1.60878897    -2.49336870     0.41479293
H     -0.93881185    -3.84219654     1.32784637
H      1.28375837    -2.70522516    -2.06039858
      17
Molecule      19079 -1597.35861137   CC1C2C3C(O)C3N12
C     -0.05805198     1.61303223     0.01381824
C      0.05406408     0.10634003    -0.13222319
C      0.62157732    -0.82145488    -1.15151665
C      1.98656264    -0.57377821    -1.82330483
C      2.64334934     0.70961452    -1.52668277
O      2.05033462     1.94917056    -1.75603060
C      2.51077944    -0.31159734    -0.39970972
N      1.20541535    -0.74239944     0.24175153
H      0.87719311     2.05876971     0.34907055
H     -0.34698140     2.09963930    -0.91842456
H     -0.81725742     1.83073093     0.77134754
H     -0.82200311    -0.38308577     0.29760135
H      0.05958033    -1.70584776    -1.44093859
H      2.34699924    -1.26923624    -2.57164314
H      3.68965509     0.68055127    -1.84689892
H      2.50250391     2.60408896    -1.21300704
H      3.40171905    -0.68415236     0.09296275
      18
Molecule      19080 -1656.80572091   CN1C2C1C1C2N1C
C     -0.22314791     1.22237205    -0.11192849
N      0.10131588    -0.19414641     0.03293997
C      1.54643689    -0.45629053    -0.08175905
C      0.88482802    -0.47185355     1.24920855
C      1.15000513    -2.00905437     1.36285954
C      1.81101044    -1.99361788     0.03159067
N      0.53319812    -2.70247851     0.21876015
C      0.70220297    -4.15151347     0.28601252
H      0.54781621     1.90997181     0.27924526
H     -0.37125377     1.44495165    -1.17333013
H     -1.16063112     1.42651729     0.41484953
H      2.21673546     0.27339455    -0.51842291
H      0.93462975     0.24325575     2.06072198
H      1.41540118    -2.54302700     2.26665929
H      2.69627664    -2.51314495    -0.31309902
H      1.64831837    -4.47996629     0.75203874
H     -0.12639378    -4.57838304     0.85982457
H      0.66239105    -4.56006992    -0.72865087
      17
Molecule      19081 -1594.65028050   CN1C2C3C(O)C3C12
C     -0.09824638     1.56325529    -0.03048694
N      0.16776640     0.13314662     0.03668632
C      1.24467064    -0.68405748    -0.41036738
C      2.71775961    -0.36145997     0.05783200
C      2.97083185     0.79274385     0.95761043
O      2.52417041     2.09800196     0.73473717
C      2.22724333    -0.37979035     1.52844885
C      0.77326790    -0.70723613     1.01344657
H      0.63646937     2.09430249    -0.63523733
H     -1.09506363     1.70851728    -0.46390362
H     -0.09473697     2.00816903     0.96810681
H      1.08107260    -1.40808147    -1.20270470
H      3.53828569    -0.92692845    -0.36880986
H      4.00775735     0.77005375     1.30682868
H      2.41545106     2.52107088     1.59326317
H      2.64268376    -0.95214238     2.35044076
H      0.17450724    -1.45205606     1.52924081
      16
Molecule      19082 -1543.79440309   OC1C2C1C1C(O)C21
O     -0.08146969     1.35731442    -0.04789194
C      0.02634714    -0.04168050    -0.03817844
C     -0.43823527    -0.68461655     1.25731877
C     -1.32623405    -0.68434670     0.02358774
C     -1.33844882    -2.23277723     0.01212263
C     -0.02129278    -2.93248860     0.02030322
O      1.05176306    -2.61061644    -0.82198324
C     -0.44292720    -2.23352027     1.28237928
H      0.68354818     1.71196439     0.41693144
H      0.82824646    -0.45463682    -0.63783222
H     -0.55312796    -0.08630062     2.15184653
H     -2.21617669    -0.09580160    -0.15398555
H     -2.25557941    -2.78183844    -0.16530283
H     -0.16863027    -4.01186635     0.11772066
H      1.86426038    -2.82245659    -0.34890624
H     -0.58616285    -2.78511430     2.20476761
      20
Molecule      19083 -1955.57364677   C1C2CC3CC3CC12
C     -0.02821508     1.54040656    -0.05844013
C      1.29117272     0.81078250     0.00529972
C      2.09833929     0.74806047     1.30260797
C      2.20175848    -0.68862224     1.81613287
C      1.57309144    -1.09635931     3.12599097
C      0.90379798    -1.46613278     1.82502630
C     -0.31922417    -0.70010331     1.31918529
C     -0.00678553     0.03326908     0.01419166
H     -0.34819713     2.08469235     0.82631367
H     -0.31602966     2.01019503    -0.99313893
H      1.87571187     0.78144098    -0.90940532
H      3.09650184     1.16890303     1.14914152
H      1.62289720     1.37803162     2.06331332
H      3.09575270    -1.22753046     1.51682572
H      2.04711918    -1.88103776     3.70631667
H      1.11137873    -0.31870916     3.72890581
H      0.95410277    -2.51042098     1.53149030
H     -1.16276771    -1.38244835     1.17837101
H     -0.64260603     0.02095259     2.07884559
H     -0.26592064    -0.50147719    -0.89472392
      18
Molecule      19084 -1765.87753429   C1C2CC3CC3OC12
C     -0.03150805     1.58325095     0.04097128
C      1.28166809     0.82726954     0.02164097
C      2.15299076     0.73789960     1.27693266
C      2.10226711    -0.67367541     1.86670491
C      1.35338526    -0.94983478     3.15481380
C      0.73624291    -1.30706567     1.83702721
O     -0.29562281    -0.46797053     1.38499632
C     -0.02601561     0.08716988     0.12313580
H     -0.29026618     2.11748502     0.94939229
H     -0.37879263     2.04632037    -0.87632444
H      1.80650591     0.77779534    -0.92695911
H      3.18515275     1.00482592     1.03501747
H      1.81549761     1.46701015     2.02015950
H      2.94995069    -1.31365981     1.64400122
H      1.69895304    -1.75405628     3.79534672
H      0.92303072    -0.10173148     3.67740924
H      0.61998520    -2.35389692     1.56101898
H     -0.39286125    -0.50131337    -0.71630669
      18
Molecule      19085 -1704.06596906   C1C2CC3NC3CN12
C      0.00820564     1.49118057    -0.01976562
C      1.28440199     0.72921725     0.01239638
C      2.14679253     0.65620869     1.27070399
C      2.14165565    -0.77279294     1.80529843
N      1.44581511    -0.99505560     3.08653719
C      0.81506843    -1.44161566     1.82650158
C     -0.34889401    -0.59986473     1.32601004
N     -0.01066499     0.02957532     0.03212556
H     -0.26702814     2.03547824     0.88367701
H     -0.35617027     1.93705780    -0.94200891
H      1.82601664     0.59288718    -0.92228883
H      3.16391964     0.98943019     1.04624005
H      1.75782033     1.31543887     2.05182949
H      3.01552130    -1.38250749     1.59159686
H      1.85409655    -1.79391805     3.56592522
H      0.77333879    -2.50908360     1.62975594
H     -1.24019614    -1.21572398     1.17162339
H     -0.59097501     0.14172528     2.09929282
      18
Molecule      19086 -1770.12138083   C1C2CC3OC3CC12
C     -0.03391694     1.55063634     0.03753531
C      1.28541509     0.82054365     0.00459165
C      2.15885516     0.70643295     1.25652723
C      2.19816362    -0.72354506     1.78826389
O      1.50173286    -0.97806451     3.01509797
C      0.93640153    -1.47954569     1.79697023
C     -0.31132993    -0.77360834     1.27357311
C     -0.01272470     0.04274609     0.01354861
H     -0.31755201     2.03473731     0.96814631
H     -0.35691714     2.07946857    -0.85292021
H      1.82879558     0.84700348    -0.93469230
H      3.17169813     1.05697463     1.03958211
H      1.76993977     1.34392122     2.05720779
H      3.13974159    -1.26391269     1.69677682
H      0.96786678    -2.56521862     1.71176276
H     -1.10030319    -1.50264394     1.06906434
H     -0.68187366    -0.12511232     2.07412672
H     -0.30186354    -0.42961061    -0.91999016
      17
Molecule      19087 -1646.50452547   C1C2CC3OC3CN12
C      0.05275555     1.48968875     0.65614437
C      1.23236519     0.83330038     0.02027780
C      2.41341501     0.33077740     0.83852873
C      2.05283287    -0.62030730     1.95542591
O      1.04663907    -0.20364562     2.89042113
C      0.73913116    -1.27127930     1.98156090
C     -0.27878849    -1.00099464     0.89310022
N     -0.07164242     0.16597882     0.03851877
H      0.04799396     1.55587840     1.73849872
H     -0.47056512     2.28692344     0.13269015
H      1.51878306     1.17516166    -0.97337318
H      3.10645055    -0.20263406     0.17418707
H      2.97568882     1.18255158     1.24267245
H      2.89785595    -1.12866734     2.42073946
H      0.64601778    -2.24863080     2.45867524
H     -0.29673807    -1.88869445     0.24488616
H     -1.27836385    -0.92057053     1.33757653
      16
Molecule      19088 -1589.76072671   C1C2OC2CC2OC12
C      0.18280960     1.38963827    -0.42126537
C      1.34297065     2.13533036     0.20297257
O      1.26002599     2.44426078     1.59607876
C      2.24672892     1.50027840     1.17374468
C      2.07367952     0.06096466     1.60978732
C      0.77601158    -0.58755273     1.17713694
O     -0.44443498     0.02460735     1.60001095
C     -0.12774751     0.04749933     0.20636565
H     -0.71428676     2.02161945    -0.39353347
H      0.41298205     1.22577434    -1.48254508
H      1.73435890     2.95254607    -0.40541569
H      3.26991046     1.87354581     1.24399395
H      2.90413731    -0.52470571     1.19328295
H      2.16725185    -0.00317593     2.70161195
H      0.76916235    -1.67651675     1.24976174
H     -0.76639110    -0.59751719    -0.39964647
      16
Molecule      19089 -1573.25346262   C1C2OC3CC3OC12
C     -0.04658579     1.57847324     0.08789353
C      1.26817580     0.84383318     0.09637918
O      1.96737438     0.81843995     1.31326735
C      2.06880622    -0.47808691     1.84153742
C      1.35475739    -0.73528221     3.14244158
C      0.77819620    -1.24927487     1.84947750
O     -0.32028378    -0.54852679     1.32733464
C     -0.02243554     0.07264605     0.10431919
H     -0.33088819     2.06380895     1.01430841
H     -0.35254441     2.08112531    -0.82298083
H      1.89951814     0.85131395    -0.78968380
H      3.00977032    -0.98182362     1.63036772
H      1.78519883    -1.44849191     3.83671381
H      0.85017219     0.11375562     3.58870572
H      0.77410793    -2.31771802     1.64412573
H     -0.33615055    -0.48457150    -0.77593562
      20
Molecule      19090 -1931.31287568   C1C2CC1C1CC2C1
C     -0.03302981     1.55809191     0.03055507
C      1.52055892     1.40833852     0.01214120
C      1.25148265     0.17448299     0.92952758
C     -0.00425607    -0.00249919     0.01947392
C      0.45622066    -0.50763239    -1.41594786
C      2.00980728    -0.65739097    -1.43436020
C      1.98103719     0.90320182    -1.42327822
C      0.72529720     0.72622790    -2.33332973
H     -0.37581631     1.93361014     0.99809466
H     -0.54865131     2.11129545    -0.75183286
H      2.14363220     2.22603843     0.38036873
H      1.98796775    -0.62100589     1.02342689
H      0.96162066     0.49297449     1.93411330
H     -0.86587252    -0.55852383     0.39483882
H     -0.16685851    -1.32532560    -1.78418038
H      2.52542170    -1.21060158    -0.65197249
H      2.35260263    -1.03290133    -2.40189958
H      2.84265864     1.45922018    -1.79864086
H      1.01514727     0.40773318    -3.33791774
H     -0.01118120     1.52172407    -2.42722292
      18
Molecule      19091 -1747.93892110   C1C2CC1C1CC2O1
C     -0.01792672     1.54210402    -0.05895793
C      1.53447721     1.37772634     0.01748474
C      1.22222155     0.18196895     0.96675995
C     -0.00325952    -0.01851055     0.02523652
C      0.51599256    -0.52185170    -1.38361999
C      2.04849411    -0.74104526    -1.37563312
C      1.97772871     0.80537857    -1.39098894
O      0.77086707     0.66144204    -2.20750311
H     -0.41446455     1.98391764     0.85773018
H     -0.45096951     2.01416349    -0.93608730
H      2.16454130     2.19995694     0.36149327
H      1.94870022    -0.61734961     1.10808146
H      0.90486572     0.53694936     1.95079623
H     -0.88038447    -0.56477989     0.37684367
H     -0.15190826    -1.23378554    -1.87202553
H      2.54712150    -1.28576623    -0.57616550
H      2.38023038    -1.11178979    -2.34635814
H      2.74791304     1.39919946    -1.88664434
      16
Molecule      19092 -1562.82551027   C1C2OC1C1CC2O1
C     -0.04779111     1.57708970    -0.07152897
C      1.48194572     1.34475398     0.00195327
O      1.20862556     0.17376880     0.83610437
C      0.00981122     0.03122862     0.00891452
C      0.48761274    -0.51170812    -1.39477549
C      2.01734987    -0.74404541    -1.32129358
C      1.95974965     0.80181490    -1.40173664
O      0.76093482     0.65927522    -2.22892731
H     -0.41972371     1.99888007     0.86236286
H     -0.48068056     2.05762515    -0.94462347
H      2.16066628     2.05505786     0.47737385
H     -0.77042088    -0.56022847     0.49123620
H     -0.19110733    -1.22201153    -1.87019751
H      2.45023881    -1.22457926    -0.44819802
H      2.38928042    -1.16583919    -2.25518455
H      2.73998232     1.39327319    -1.88405595
      16
Molecule      19093 -1535.39456134   C1C2C3C4C(CN24)N13
C     -0.00594308     1.49639462     0.04844463
C      1.52351637     1.47330704    -0.06208630
C      1.34905705     0.05326367    -0.66660692
C      2.00568676    -0.53829660     0.57524429
C      0.61703599    -0.57896662     1.26979622
C      1.17193753     0.50508495     2.20195127
N      2.20681019     0.85976522     1.16896473
N     -0.02946607    -0.00722155    -0.00061626
H     -0.50137746     1.96740602     0.90175521
H     -0.46151796     1.87839763    -0.87176472
H      2.08468546     2.30988589    -0.48491197
H      1.44241674    -0.24396917    -1.71123386
H      2.81395563    -1.26535538     0.65521538
H      0.09264157    -1.45732101     1.65328119
H      0.53589542     1.31948544     2.55922973
H      1.68281952     0.06024605     3.06298490
      18
Molecule      19094 -1794.92181006   C1C2C3CC4C1C2C34
C     -0.01734262     1.53399417     0.09527116
C      1.52245775     1.47989553    -0.03190108
C      2.20650176     0.78243418     1.21197665
C      1.17685333     0.31637107     2.26681979
C      0.67567470    -0.70482422     1.21988730
C     -0.00836798    -0.00736326    -0.02398967
C      1.39437285     0.07654257    -0.72843970
C      2.06487419    -0.60711078     0.49081345
H     -0.46975937     2.00433859     0.97430126
H     -0.45492410     1.97961065    -0.80423252
H      2.06088560     2.32608575    -0.46005533
H      3.15752452     1.20793761     1.53409624
H      1.68483230    -0.20213060     3.08674191
H      0.47512334     1.04092420     2.69249108
H      0.22463539    -1.64148745     1.54925670
H     -0.87200612    -0.52333430    -0.44489527
H      1.57522534    -0.11522452    -1.78528518
H      2.82384529    -1.38835107     0.48524446
      17
Molecule      19095 -1671.49258003   C1C2C3CC4C1C2N34
C     -0.02498522     1.53268952     0.10307468
C      1.51627604     1.49888146    -0.03172374
C      2.19637622     0.76248789     1.17511016
C      1.20820055     0.28886188     2.25467083
C      0.72052872    -0.69566908     1.17803730
C     -0.01003244    -0.00913147    -0.02869664
C      1.39997186     0.08884736    -0.69269646
N      2.08032416    -0.59741910     0.47290855
H     -0.47442803     1.98936653     0.99032134
H     -0.47233318     1.98367559    -0.78835320
H      2.04414023     2.35206934    -0.45678438
H      3.19156395     1.10990921     1.46015654
H      1.73683502    -0.24459147     3.04908320
H      0.50752969     0.99892901     2.70077808
H      0.36170716    -1.68602687     1.46576965
H     -0.87037342    -0.52751028    -0.45100396
H      1.65385083    -0.17017602    -1.72137901
      17
Molecule      19096 -1665.50990476   C1C2C3CN4C1C2C34
C     -0.02169086     1.53587584     0.07695371
C      1.51838699     1.46708598    -0.02083116
C      2.15188979     0.73454880     1.23433709
C      1.05284661     0.23117947     2.18156926
N      0.59043156    -0.74423001     1.13295703
C     -0.02155631    -0.00229857    -0.05958172
C      1.37949453     0.07613290    -0.74902263
C      1.96980030    -0.62347640     0.48556933
H     -0.49529728     2.00913907     0.94213706
H     -0.44011014     1.97630579    -0.83453561
H      2.08072391     2.30936870    -0.42233747
H      3.09669097     1.13014246     1.61243350
H      1.46436212    -0.33822351     3.02186335
H      0.29711718     0.92205964     2.56665292
H     -0.89947107    -0.51410254    -0.45647584
H      1.59033693    -0.11115516    -1.79989663
H      2.64150874    -1.48224348     0.52734742
      16
Molecule      19097 -1608.04258758   C1C2C3OC4C1C2C34
C     -0.00791500     1.52554016     0.13387169
C      1.52629364     1.47036578    -0.04407341
C      2.17253435     0.72920326     1.19801621
O      1.15938235     0.33416318     2.15005695
C      0.72842668    -0.67194146     1.20615776
C     -0.00009954    -0.01061497    -0.03546608
C      1.39320322     0.07626800    -0.75900205
C      2.08348748    -0.62818321     0.44526745
H     -0.39890210     1.93394904     1.06860911
H     -0.48450540     2.01177221    -0.72175842
H      2.07774592     2.31976114    -0.44778254
H      3.05358669     1.16414786     1.67153314
H      0.26985034    -1.53676929     1.68722842
H     -0.86808178    -0.53841933    -0.43117086
H      1.56550669    -0.10746644    -1.81684331
H      2.84144818    -1.40940418     0.44205079
      15
Molecule      19098 -1483.18765605   C1C2C3OC4C1N2C34
C     -0.01933201     1.52895460     0.14129010
C      1.50679369     1.45022641    -0.02223048
C      2.16707731     0.74955083     1.21953578
O      1.15973849     0.33491487     2.17134610
C      0.72317525    -0.66782005     1.22449029
C      0.03052572     0.00108089    -0.01716689
N      1.37961905     0.10071141    -0.74878305
C      2.04943241    -0.57750519     0.43455495
H     -0.41511017     1.93539774     1.07333994
H     -0.48920848     2.00460928    -0.72170847
H      2.07167070     2.24734842    -0.50886889
H      3.04781136     1.18443208     1.69277050
H      0.27370233    -1.53870928     1.70228830
H     -0.77862513    -0.55058195    -0.49909022
H      2.80665174    -1.34936734     0.30139870
      14
Molecule      19099 -1415.67202975   O1C2C3OC4C1C2C34
O     -0.00386499     1.41738702     0.15620964
C      1.42051190     1.41553539    -0.04780137
C      2.12345439     0.72646761     1.20910711
O      1.11063050     0.32487801     2.14899779
C      0.71396485    -0.69709361     1.21695490
C      0.01101490    -0.00801877    -0.03994622
C      1.38790665     0.03426877    -0.76485620
C      2.07563389    -0.63987308     0.46482697
H      1.81188590     2.35667364    -0.43554508
H      2.98961623     1.20218998     1.67031399
H      0.24942552    -1.56534613     1.68557069
H     -0.92831185    -0.41085442    -0.42027320
H      1.56297995    -0.14491824    -1.82256574
H      2.84803697    -1.40459173     0.47516686
      13
Molecule      19100 -1365.54908340   O=C1C2C3C4C1C2N34
O      0.00850964    -0.02806871     0.04466052
C     -0.01145063     1.16441554     0.06425735
C     -1.10225707     2.25646899    -0.02378769
C     -0.78216357     3.23440765     1.11984635
C      0.71805630     3.25984553     1.09869258
C      1.03876407     2.29280009    -0.05399646
C     -0.05715640     3.14945681    -0.78763595
N     -0.06063814     4.24871436     0.28647415
H     -2.12829137     2.07127362    -0.32618355
H     -1.39389918     3.50770249     1.96979979
H      1.34388930     3.55412038     1.93119891
H      2.06155329     2.14237416    -0.38529903
H     -0.07612438     3.38615005    -1.84736796
      13
Molecule      19101 -1361.86748534   O=C1C2C3C4C2C1N34
O      0.00670466     0.00442408    -0.06288560
C     -0.01185463     1.19776055    -0.06115025
C     -1.08796403     2.29023425     0.08886042
C     -0.75900651     3.30090512    -1.02012155
C      0.00338315     4.21825824    -0.14637401
C     -0.02272115     3.11243417     0.94535312
C      1.02997414     2.32077658     0.09005549
N      0.76773860     3.29808875    -1.03802779
H     -2.11717284     2.10239666     0.37997698
H     -1.26155950     3.46748913    -1.96341776
H      0.13621449     5.29258639    -0.14371869
H     -0.04913809     3.18009080     2.02814125
H      2.08060367     2.16216214     0.31701826
      14
Molecule      19102 -1488.58737503   O=C1C2C3C4C3C1C24
O      0.00318021    -0.01460272     0.04173282
C     -0.01258303     1.18025730     0.07242823
C     -1.09826864     2.26948825    -0.02425771
C     -0.79978626     3.25987597     1.11900754
C     -0.05158514     4.24542823     0.25614989
C      0.74735997     3.28091425     1.09701033
C      1.03999793     2.29848618    -0.05460500
C     -0.05213598     3.13635390    -0.84567515
H     -2.12283588     2.07102137    -0.32787844
H     -1.36494354     3.42551295     2.02585715
H     -0.06671903     5.32577448     0.22527953
H      1.33335981     3.46221576     1.98748645
H      2.06053844     2.12774682    -0.38725666
H     -0.06884590     3.23782274    -1.92628938
      13
Molecule      19103 -1363.85480783   O=C1C2C3C4C3N1C24
O      0.01215528    -0.00865111     0.20242360
C     -0.05394533     1.16941984     0.08032961
C     -1.12503865     2.25440092    -0.06323966
C     -0.77475561     3.23496552     1.08294574
C      0.04144520     4.16580147     0.20861719
C      0.77176694     3.13528923     1.01090908
N      1.01699703     2.18924218    -0.12444693
C     -0.03250339     3.05264406    -0.86583036
H     -2.15756555     2.08060911    -0.35364620
H     -1.31874451     3.43119196     1.99541138
H      0.12470710     5.24175116     0.16796850
H      1.43456897     3.21576542     1.86086156
H      0.03613580     3.12056474    -1.94767142
      13
Molecule      19104 -1359.37125268   O=C1C2C3C4C3N2C14
O      0.01515704    -0.01568681     0.09761548
C     -0.01104995     1.17631293     0.07977552
C     -1.08182474     2.27440412    -0.01881074
C     -0.82063380     3.23280292     1.14398010
C      0.74482325     3.26706748     1.11675773
C     -0.07333673     4.17954617     0.26340262
N     -0.06925149     3.11931904    -0.84398570
C      1.00697944     2.31982101    -0.05493637
H     -2.08428979     2.11041294    -0.40748212
H     -1.38634925     3.40633162     2.04899060
H      1.33353659     3.46591416     2.00166683
H     -0.09936915     5.25072154     0.11558697
H      2.00157841     2.19922264    -0.47816200
      17
Molecule      19105 -1670.37059310   CC1C2C3C4C1C2N34
C     -0.06341624     1.62332896     0.01273348
C      0.02821108     0.10673812     0.01737697
C      1.06915039    -0.62799244    -0.87455873
C      2.46801574    -0.25425945    -0.34020525
C      2.22671749    -0.26431541     1.13077696
C      0.73127453    -0.64209866     1.18522592
C      1.18327424    -1.76195108     0.19404767
N      2.67912079    -1.52028383     0.44108632
H      0.92076798     2.07445207     0.17726254
H     -0.44734700     1.99461696    -0.94374620
H     -0.73359491     1.98266618     0.80130701
H     -0.95777463    -0.34689946    -0.14746215
H      0.93234077    -0.78884615    -1.94211476
H      3.28682632     0.25567380    -0.83250787
H      2.84422960     0.23723354     1.86560480
H      0.26094889    -0.81687764     2.15089303
H      0.78597743    -2.77170497     0.12196186
      17
Molecule      19106 -1667.27948146   CC1C2C3C4C2C1N34
C     -0.18446246     1.49890348     0.02482052
C      0.00213895    -0.01429916    -0.00020233
C      0.88219256    -0.53935499    -1.16830390
C      1.10721207    -2.03365289    -0.87048602
C      2.45401840    -1.84098695    -0.28567423
C      2.18965244    -0.31437310    -0.29876094
C      1.17177895    -0.52477535     0.86565310
N      1.28485294    -2.02593925     0.62719875
H      0.76543866     2.02594637    -0.11906912
H     -0.86540977     1.82283975    -0.76922287
H     -0.60600260     1.82848965     0.98034526
H     -0.95316351    -0.52994040     0.14869737
H      0.77069716    -0.20869645    -2.19981877
H      0.64494076    -2.90598454    -1.31486644
H      3.33929692    -2.46431103    -0.25371024
H      2.89012864     0.50562059    -0.42617015
H      1.31841298    -0.24452354     1.90852739
      18
Molecule      19107 -1792.09864496   CC1C2C3C4C3C2C14
C     -0.04796560     1.61966062     0.01105449
C      0.03635798     0.10251769     0.01768858
C      1.07741689    -0.63973841    -0.86399979
C      2.48492558    -0.25662695    -0.34372684
C      2.22703988    -0.26444767     1.16731960
C      2.66252919    -1.52654130     0.45756009
C      1.15004493    -1.80166900     0.19805065
C      0.72727025    -0.65023426     1.18737273
H      0.93718049     2.06628457     0.18151589
H     -0.42392064     1.99331370    -0.94812805
H     -0.72147063     1.98439656     0.79485854
H     -0.95176472    -0.34504789    -0.15327805
H      0.93896995    -0.79934252    -1.93313279
H      3.23846758     0.36855384    -0.80395163
H      2.78422083     0.35476007     1.85769169
H      3.52450026    -2.16394396     0.60136451
H      0.64250431    -2.75838419     0.10652721
H      0.24228099    -0.82022472     2.14840031
      17
Molecule      19108 -1663.91728572   CC1C2C3C4C3N1C24
C     -0.06178101     1.61750730     0.02046878
C      0.02272946     0.10742124    -0.05144424
C      0.71353767    -0.62371263    -1.22473252
C      2.20252329    -0.20013305    -1.16486259
C      2.63539803    -1.43572697    -0.39120932
C      2.35948218    -0.16884617     0.35943044
N      1.01358384    -0.58655207     0.86677788
C      1.12977636    -1.71345310    -0.18131453
H      0.90482925     2.08092297    -0.19873703
H     -0.79150420     1.99829891    -0.70202488
H     -0.37577446     1.93807321     1.01933558
H     -0.95560549    -0.34628559     0.14964291
H      0.25131035    -0.82087420    -2.19201007
H      2.77449537     0.42070974    -1.84022284
H      3.51368125    -2.06299061    -0.45108930
H      3.02132741     0.49372767     0.90092354
H      0.62301956    -2.65742429     0.00877761
      17
Molecule      19109 -1666.61871399   CC1C2C3C4C3N2C14
C     -0.06447955     1.62804727     0.01745693
C      0.04023521     0.11416086     0.01961485
C      1.09334039    -0.61704526    -0.83851989
C      2.49772182    -0.22855595    -0.35048520
C      2.23917397    -0.24432179     1.17287519
C      2.60260652    -1.49786433     0.43788106
N      1.12612179    -1.77478263     0.18445052
C      0.75372848    -0.63768368     1.16231591
H      0.91387902     2.08924004     0.18826658
H     -0.44762303     1.99698248    -0.94006672
H     -0.74332263     1.97901050     0.80216135
H     -0.93312689    -0.36060364    -0.15050540
H      0.93672480    -0.85926738    -1.89016639
H      3.26999360     0.37388127    -0.80989131
H      2.81458987     0.34610038     1.87336507
H      3.37967335    -2.24104991     0.56207262
H      0.25972780    -0.90040680     2.09831775
      16
Molecule      19110 -1542.76340503   CN1C2C3C4C1C2N34
C     -0.12762379     1.54738814     0.00076215
N      0.02558554     0.10243913     0.01818508
C      1.05008396    -0.52107079    -0.84167903
C      2.47109142    -0.10368168    -0.34070165
C      2.23307517    -0.11121533     1.12865404
C      0.72725827    -0.53128426     1.15122712
C      1.22337002    -1.65756954     0.20319360
N      2.70764901    -1.36003604     0.44514923
H      0.82139172     2.08742620     0.15731765
H     -0.54567593     1.85791943    -0.96225811
H     -0.82891354     1.84897082     0.78552024
H      0.84854309    -0.62344936    -1.90674426
H      3.27852439     0.41606951    -0.84086405
H      2.84048615     0.40220150     1.86330125
H      0.19996554    -0.64396968     2.09712783
H      0.85104919    -2.67579513     0.13766471
      17
Molecule      19111 -1665.43523113   CN1C2C3C4C3C1C24
C     -0.10612332     1.54304211     0.00092631
N      0.03328554     0.09765657     0.01894461
C      1.06100763    -0.53395270    -0.83045060
C      2.48710028    -0.10036364    -0.34190974
C      2.69566499    -1.36005340     0.46400142
C      2.23186627    -0.10622995     1.16587644
C      0.72497506    -0.54161771     1.15451613
C      1.19598422    -1.69694628     0.20885080
H      0.84573014     2.07611413     0.16411486
H     -0.51510241     1.85865040    -0.96484175
H     -0.81057416     1.85190910     0.78062539
H      0.86020367    -0.63735341    -1.89686879
H      3.22271368     0.53680860    -0.81355039
H      3.57407816    -1.97180423     0.61031345
H      2.77045807     0.52640585     1.85815593
H      0.18448416    -0.65276760     2.09461025
H      0.71234647    -2.66523777     0.12323886
      15
Molecule      19112 -1484.82545576   OC1C2C3C4C1C2N34
O      0.12721313     1.45161646    -0.10028305
C      0.02932488     0.05842920    -0.01877726
C      0.28487075    -0.68113907     1.32208623
C     -0.85675503    -0.26248630     2.27093257
C     -2.02431510    -0.23538340     1.33301548
C     -1.35548762    -0.64297345     0.00432179
C     -0.74251117    -1.77790774     0.88881145
N     -1.68508160    -1.49711932     2.07032890
H     -0.42520015     1.82155467     0.59820283
H      0.65916806    -0.35243418    -0.81469043
H      1.27737573    -0.86968313     1.72388740
H     -0.81571497     0.24489892     3.22699616
H     -2.95212051     0.29447769     1.51079594
H     -1.96656755    -0.79420677    -0.88211374
H     -0.52164934    -2.79713357     0.58436275
      15
Molecule      19113 -1479.24877911   OC1C2C3C4C2C1N34
O      0.01379014     1.35953790     0.15899043
C      0.03622982    -0.04736002     0.03224015
C     -1.40562950    -0.56839531    -0.14201470
C     -1.25192691    -2.05187388    -0.51288927
C     -1.43314320    -1.83290076    -1.96664500
C     -1.31748040    -0.30847731    -1.70263108
C      0.20253870    -0.52497156    -1.42865801
N     -0.04843729    -2.02162704    -1.43222936
H      0.90681793     1.68727852     0.01135181
H      0.66496965    -0.52605392     0.79598571
H     -2.22608130    -0.24228145     0.49297142
H     -1.39160160    -2.93775835     0.09316992
H     -1.85350773    -2.44898487    -2.75193489
H     -1.78249008     0.52433603    -2.21918906
H      1.02834198    -0.21716594    -2.07044961
      16
Molecule      19114 -1607.37554502   OC1C2C3C4C3C2C14
O      0.10834654     1.45299552    -0.07315831
C      0.02280605     0.05530153    -0.01045620
C      0.27394040    -0.69411650     1.32157081
C     -0.85953889    -0.27122757     2.28709394
C     -2.05512939    -0.24173126     1.31549720
C     -1.68552543    -1.51212458     2.04397586
C     -0.72549891    -1.82156195     0.85316145
C     -1.35417547    -0.65382963    -0.00157756
H     -0.45320815     1.80216321     0.62858391
H      0.66137068    -0.33872370    -0.80817599
H      1.26944229    -0.87915879     1.72149877
H     -0.80950413     0.34613600     3.17428883
H     -2.91513409     0.39806850     1.46315586
H     -2.25365401    -2.13192753     2.72427785
H     -0.42944440    -2.78925725     0.45940341
H     -1.95413146    -0.79939343    -0.89827692
      15
Molecule      19115 -1479.16155529   OC1C2C3C4C3N2C14
O     -0.06786902     1.51344255     0.01287860
C      0.00555012     0.11438065     0.04752401
C      0.21276548    -0.63846363     1.38145299
C     -0.93130694    -0.26595676     2.32873500
C     -2.09912925    -0.25759009     1.32165746
C     -1.66251620    -1.52801139     1.98482024
N     -0.67984756    -1.78288736     0.84291952
C     -1.33423229    -0.62730780     0.04634810
H      0.82561667     1.86837221    -0.02197883
H      0.66658287    -0.30027835    -0.72633885
H      1.19520395    -0.89233244     1.78041664
H     -0.93744012     0.32279407     3.23567169
H     -2.99031551     0.33792761     1.46343383
H     -2.16682255    -2.29065549     2.56432014
H     -1.87718632    -0.86539407    -0.86756370
      15
Molecule      19117 -1509.17031312   C12C3C4C1C1C2C3N41
C     -0.03938186     1.54689636     0.03805580
C     -0.06615637     1.56795552    -1.53537592
C     -0.00846226     0.01004655    -1.53898023
C     -0.02119589    -0.02675331     0.01972112
C      1.53615738     0.01050927    -0.04274361
C      1.53429136     1.56827490     0.01456939
C      1.49279571     1.55015123    -1.54388020
N      1.52367312     0.01807221    -1.57514155
H     -0.66523963     2.15920638     0.68391456
H     -0.71081006     2.19415009    -2.15008124
H     -0.54642596    -0.65973775    -2.21047108
H     -0.62961288    -0.67532105     0.64795783
H      2.22446863    -0.65891537     0.47399157
H      2.16904502     2.19477282     0.63919080
H      2.14657261     2.10308990    -2.21892414
      14
Molecule      19118 -1383.00074924   C12C3C4C5C(C1N35)N24
C     -0.02707505     1.53670348     0.04136063
C     -0.07476080     1.52214312    -1.50565579
C      1.47235923     1.56503299    -1.51082403
C      1.47231662     0.01751171    -1.53962609
C      1.52000448     0.03207673     0.00739062
C     -0.02711520    -0.01081698     0.01256137
N     -0.06347944    -0.01377027    -1.52304778
N      1.50871726     1.56798839     0.02478211
H     -0.56321530     2.19609888     0.72398333
H     -0.76377685     2.05432822    -2.16163168
H      2.12365705     2.24707875    -2.05752357
H      2.00845059    -0.64187965    -2.22225724
H      2.20902438    -0.50010089     0.66336858
H     -0.67840431    -0.69287802     0.55925180
      18
Molecule      19119 -1797.57492009   C#CC1(CC1)C1CC1
C      0.08086864    -1.20132389     0.03535321
C      0.04092160     0.00166327     0.02695293
C     -0.01706101     1.43950068     0.00974550
C      0.47895072     2.16805022     1.25408236
C      1.31217648     2.18670821     0.00610175
C     -1.16645412     2.05858515    -0.74853486
C     -1.69669868     1.44836324    -2.02054785
C     -2.53556351     1.42868735    -0.76540165
H      0.12234974    -2.26212267     0.04738658
H     -0.05553571     3.06975453     1.53329641
H      0.81500974     1.56335776     2.08774737
H      2.21925176     1.59481916    -0.01547493
H      1.35258783     3.10128792    -0.57580649
H     -1.14288595     3.14469811    -0.71571628
H     -1.98123178     2.11379380    -2.82808851
H     -1.26227461     0.50793489    -2.34083358
H     -2.65171834     0.47536106    -0.26203251
H     -3.40001032     2.08059723    -0.70517413
      16
Molecule      19120 -1609.24489573   C#CC1(CC1)C1OC1
C      0.01596490    -1.19470018     0.08192250
C     -0.01102837     0.00760717     0.06083713
C     -0.04168496     1.44510482     0.04700105
C      0.54032930     2.18481016     1.24859463
C      1.29031187     2.18374970    -0.04684977
C     -1.22003754     2.09108427    -0.62937497
O     -1.59373943     1.60654144    -1.91499781
C     -2.50836134     1.41926103    -0.82844850
H      0.04420438    -2.25603794     0.09011635
H      0.03651757     3.09544012     1.55553028
H      0.91217287     1.57648877     2.06362322
H      2.18313424     1.57604642    -0.12622292
H      1.30405702     3.09187879    -0.63982355
H     -1.21810318     3.18019183    -0.54589882
H     -2.62532919     0.38989950    -0.49708915
H     -3.42192595     2.01026197    -0.87788366
      17
Molecule      19121 -1669.46886200   C#CC1(CC1)N1CC1
C      0.12334286    -1.24657984     0.07078919
C      0.09416302    -0.04271949     0.06666780
C      0.00688145     1.39641182     0.02768983
C      0.46790348     2.17716902     1.24647613
C      1.29950249     2.19373330    -0.00354803
N     -1.08958379     2.01141871    -0.69355474
C     -1.57168671     1.37695400    -1.91768958
C     -2.39701363     1.36040043    -0.67710942
H      0.16797810    -2.30749229     0.08552383
H     -0.11538302     3.06043206     1.47729951
H      0.82283119     1.61141620     2.09929739
H      2.23007697     1.63945019    -0.01601687
H      1.27614261     3.08814666    -0.61439540
H     -1.80502266     2.05774663    -2.73114791
H     -1.12049585     0.43328859    -2.21411365
H     -2.48440411     0.40593077    -0.16398510
H     -3.24575512     2.02885168    -0.56552893
      17
Molecule      19122 -1673.96935991   C#CC1(CN1)C1CC1
C     -0.14045864    -1.25928196     0.57802427
C     -0.10619059    -0.08711145     0.30902998
C     -0.07879818     1.31321899    -0.03714308
C      0.64403643     2.23179023     0.89906786
N      1.23359839     1.90138883    -0.40299818
C     -1.26051202     1.79828441    -0.83632042
C     -1.16498660     3.05082677    -1.66586148
C     -1.24158892     1.70419749    -2.34049555
H     -0.16945788    -2.29285743     0.81974676
H      0.29088092     3.25499054     0.99014422
H      1.07973769     1.80533468     1.79734484
H      1.95868772     1.19802613    -0.28900279
H     -2.21124458     1.60236678    -0.34953454
H     -2.03237320     3.70057898    -1.70058328
H     -0.20685992     3.55624144    -1.69116761
H     -0.33195287     1.33385225    -2.79998277
H     -2.15600652     1.42200345    -2.84989680
      16
Molecule      19123 -1548.53774717   C#CC1(CN1)C1CN1
C      0.03482075    -1.20150018     0.07118272
C      0.00001146     0.00176019     0.06544042
C     -0.05320016     1.44173257     0.03302382
C      0.48467548     2.17128453     1.22751447
N      1.22599462     2.19475018    -0.03502984
C     -1.17306218     2.05895288    -0.76305078
C     -1.72413722     1.39488006    -1.96761286
N     -2.52430704     1.48583234    -0.73117812
H      0.07315968    -2.26292912     0.08661410
H      0.02512731     3.11552916     1.50704997
H      0.86096162     1.57659079     2.05440010
H      2.00531635     1.54248116     0.00155673
H     -1.14574996     3.14532416    -0.73263845
H     -2.08729170     1.99732233    -2.79502744
H     -1.31192517     0.42919812    -2.24554100
H     -2.49733225     0.58702130    -0.25219405
      15
Molecule      19124 -1484.35984373   C#CC1(CN1)C1CO1
C      0.83023546    -1.24404454    -0.37584562
C      0.46794425    -0.10438606    -0.24374618
C      0.04106364     1.26611503    -0.13585142
C     -0.13184788     1.86836502     1.22075564
N      1.00587344     2.26778739     0.38453899
C     -0.80706828     1.74935895    -1.28492994
C     -2.26429187     1.58095651    -1.27758030
O     -1.66193269     2.85595921    -1.03224671
H      1.14785201    -2.25198787    -0.48084255
H     -0.89220981     2.63341290     1.33689464
H      0.04071080     1.22698646     2.07958719
H      1.84808275     1.78594665     0.69106304
H     -0.28805395     1.78571089    -2.24269585
H     -2.80323875     1.49130565    -2.21875232
H     -2.74262882     1.11926612    -0.41541779
      16
Molecule      19125 -1609.38985041   C#CC1(CO1)C1CC1
C     -0.16321773    -1.27544646     0.57109956
C     -0.10407948    -0.10594943     0.30050651
C     -0.08364145     1.30120486    -0.03198459
C      0.70936257     2.22083682     0.81223344
O      1.18954597     1.81370909    -0.46727354
C     -1.27975735     1.79761628    -0.79847812
C     -1.18495056     3.05444593    -1.62086144
C     -1.28280367     1.71289172    -2.30372934
H     -0.20284324    -2.30948648     0.81033159
H      0.39324085     3.26021043     0.88461036
H      1.26007216     1.82604545     1.66349565
H     -2.22133596     1.59770523    -0.29616000
H     -2.04496347     3.71416027    -1.63933360
H     -0.22260842     3.55136676    -1.65755207
H     -0.38481908     1.33639651    -2.78051633
H     -2.20814021     1.44212544    -2.79899720
      15
Molecule      19126 -1483.74802200   C#CC1(CO1)C1CN1
C     -0.08080420    -1.19248835     0.06556386
C     -0.04333379     0.00838827     0.05286302
C     -0.04691402     1.45304166     0.02586762
C      0.59213598     2.19629358     1.13362558
O      1.24330082     2.07488992    -0.12924654
C     -1.15550832     2.07913948    -0.78046672
C     -1.01052414     3.45780410    -1.30100313
N     -0.96080992     2.30538602    -2.22071714
H     -0.10358509    -2.25446342     0.07438946
H      0.21976443     3.19009916     1.37556630
H      1.05297531     1.64286868     1.94911599
H     -2.14359594     1.70494019    -0.52373765
H     -1.88927884     4.08806164    -1.40064552
H     -0.08221379     3.97879663    -1.08898079
H      0.01337689     2.11924266    -2.45306551
      14
Molecule      19127 -1419.38061071   C#CC1(CO1)C1CO1
C      0.84676627    -1.22576470    -0.30803118
C      0.46625686    -0.09454340    -0.16663108
C     -0.01877083     1.25986830    -0.05433277
C     -0.19377115     1.89216810     1.26859550
O      0.91993931     2.22863576     0.44505019
C     -0.84852089     1.72489054    -1.22249279
C     -2.30720961     1.56349865    -1.23069596
O     -1.70134819     2.83920460    -1.00009351
H      1.19217139    -2.22417349    -0.41909050
H     -0.94855396     2.66834183     1.36754840
H      0.03913927     1.31443844     2.16081575
H     -0.31636143     1.73773776    -2.17350321
H     -2.83162918     1.45860451    -2.17829454
H     -2.79980045     1.11906424    -0.36765604
      17
Molecule      19128 -1715.69936711   N#CC1(CC1)C1CC1
N      0.07811072    -1.14189679     0.03279179
C      0.04503080     0.01497088     0.02860967
C     -0.01397001     1.45538966     0.01150297
C      0.49034457     2.17024610     1.25988090
C      1.32202632     2.18951138     0.01304019
C     -1.16894551     2.05492478    -0.74982938
C     -1.69344945     1.43205062    -2.01862066
C     -2.53188052     1.41066729    -0.76398166
H     -0.04728363     3.06876401     1.54138385
H      0.82330704     1.56087098     2.09133992
H      2.22620802     1.59339250    -0.01185054
H      1.36240510     3.10141765    -0.57212630
H     -1.15228858     3.14086033    -0.72015300
H     -1.98160163     2.09254891    -2.82857763
H     -1.25434597     0.49337424    -2.33871299
H     -2.64482264     0.45791508    -0.25813507
H     -3.40068334     2.05643714    -0.70495269
      16
Molecule      19129 -1592.25758689   N#CC1(CC1)C1NC1
N     -0.08134353    -1.07435488     1.31058437
C     -0.10309169    -0.03385655     0.80465951
C     -0.15365958     1.26225606     0.17623949
C      0.75790956     2.34557138     0.74083213
C      1.08097706     1.72386168    -0.58193926
C     -1.52522968     1.64743796    -0.32315318
N     -1.57429158     2.73847882    -1.29971188
C     -1.96506909     1.37908965    -1.71451209
H      0.34758994     3.34881370     0.73642107
H      1.36594658     2.09313732     1.60099781
H      1.91305734     1.03308683    -0.64110545
H      0.88347230     2.31189990    -1.47008042
H     -2.29408351     1.62125511     0.44642262
H     -2.39499169     3.31598300    -1.14348621
H     -1.27892643     0.90532405    -2.41026806
H     -3.01541894     1.16506715    -1.88908421
      15
Molecule      19130 -1526.75689350   N#CC1(CC1)C1OC1
N     -0.01116821    -1.13947521     0.12943719
C     -0.02229778     0.01647358     0.09051756
C     -0.04492926     1.45689548     0.05852534
C      0.55869525     2.19264749     1.25075550
C      1.29685237     2.17429778    -0.04944628
C     -1.23030212     2.08167976    -0.62374469
O     -1.57969880     1.58613433    -1.90886294
C     -2.50490051     1.38571224    -0.83245270
H      0.05879138     3.10592664     1.55433762
H      0.93081467     1.58691070     2.06763815
H      2.18284761     1.55709724    -0.13234785
H      1.30894145     3.07298588    -0.65594098
H     -1.24221979     3.17016977    -0.53832408
H     -2.61246404     0.35462791    -0.50270969
H     -3.42605023     1.96264127    -0.89429619
      16
Molecule      19131 -1587.07435868   N#CC1(CC1)N1CC1
N      0.10600206    -1.19058414     0.05999124
C      0.09050824    -0.03287929     0.06461199
C      0.00398061     1.41231457     0.02589654
C      0.47482393     2.17847658     1.24974817
C      1.30539741     2.19475474     0.00133425
N     -1.09288024     2.00543332    -0.69613416
C     -1.57278429     1.36312853    -1.91900356
C     -2.39830268     1.34678496    -0.67843693
H     -0.10953926     3.05985683     1.48372556
H      0.82498192     1.60617491     2.10016060
H      2.23187935     1.63375493    -0.01450825
H      1.28476328     3.08718373    -0.61201933
H     -1.80852741     2.04152772    -2.73318238
H     -1.11871505     0.42087405    -2.21656075
H     -2.48590716     0.39380947    -0.16198394
H     -3.24852524     2.01302344    -0.56918679
      16
Molecule      19132 -1591.01386312   N#CC1(CN1)C1CC1
N     -0.19319984    -1.15887715     0.72200318
C     -0.14456246    -0.04630583     0.40844422
C     -0.08680285     1.34266239    -0.00000480
C      0.66833757     2.26293707     0.90974355
N      1.24013617     1.87163546    -0.38049452
C     -1.26465824     1.80963481    -0.81090725
C     -1.13799530     3.01319273    -1.70696858
C     -1.26128714     1.63720896    -2.30900524
H      0.33880558     3.29588691     0.96702758
H      1.09124764     1.85243132     1.82142064
H      1.95364212     1.15808097    -0.25622501
H     -2.21433304     1.66823060    -0.30400614
H     -1.98625388     3.68565342    -1.76503111
H     -0.16588086     3.48809017    -1.76463215
H     -0.36877256     1.21502238    -2.75717846
H     -2.18936795     1.35435967    -2.79187321
      15
Molecule      19133 -1464.55125233   N#CC1(CN1)C1CN1
N     -0.03945114    -1.14597324     0.15390823
C     -0.04278329     0.01075477     0.11859175
C     -0.06474508     1.45560036     0.04647282
C      0.47723023     2.18451232     1.24039120
N      1.23155918     2.16698643    -0.01176506
C     -1.16836156     2.05474416    -0.78202190
C     -1.73912280     1.33935642    -1.94885967
N     -2.53442585     1.52477550    -0.72117280
H      0.03179790     3.14166563     1.49577602
H      0.82591523     1.59373276     2.08214312
H      2.00409047     1.50738972     0.03705115
H     -1.10523880     3.13961864    -0.80829887
H     -2.08196422     1.90670419    -2.80876456
H     -1.35925570     0.34691065    -2.17520673
H     -2.55457580     0.65516128    -0.19125261
      14
Molecule      19134 -1400.49194818   N#CC1(CN1)C1CO1
N      1.09937268    -1.04748307    -0.52320703
C      0.65741902     0.00759841    -0.34969955
C      0.11548077     1.33451737    -0.16517182
C     -0.10649828     1.80964224     1.23532474
N      0.99024009     2.36348355     0.43836402
C     -0.76795651     1.80952107    -1.29087984
C     -2.19654725     1.47514802    -1.32155387
O     -1.74305945     2.78271962    -0.95407893
H     -0.93465928     2.49118856     1.39623957
H      0.11832393     1.12108345     2.04399292
H      1.87805597     1.94924607     0.71341586
H     -0.24492422     1.98945412    -2.22963724
H     -2.71208579     1.41012042    -2.27708635
H     -2.62516611     0.88766152    -0.51174319
      15
Molecule      19135 -1525.51442475   N#CC1(CO1)C1CC1
N     -0.26338373    -1.17568791     0.73090327
C     -0.17370146    -0.06861473     0.41205756
C     -0.10792561     1.33020497     0.01171228
C      0.71898866     2.23907568     0.83452620
O      1.18390370     1.75867945    -0.42700928
C     -1.28962791     1.81584559    -0.77623803
C     -1.14750094     3.01820329    -1.67184854
C     -1.30008831     1.64441335    -2.27518011
H      0.44373674     3.29123026     0.86183040
H      1.24639959     1.85249763     1.70343946
H     -2.23426104     1.68209021    -0.25783710
H     -1.98201638     3.70760590    -1.72375771
H     -0.16693168     3.47473026    -1.73754769
H     -0.42007437     1.20598819    -2.73217303
H     -2.23800565     1.37949267    -2.74865212
      14
Molecule      19136 -1398.89493658   N#CC1(CO1)C1CN1
N     -0.12466391    -1.13932722     0.13670161
C     -0.08113311     0.01441597     0.09400991
C     -0.06582892     1.46925477     0.04216772
C      0.58938732     2.19183809     1.15387513
O      1.23453399     2.04492022    -0.11073006
C     -1.17065212     2.08765377    -0.77015284
C     -1.00091941     3.45335572    -1.31881914
N     -0.98414386     2.28355170    -2.21472941
H      0.23785478     3.19429434     1.38741370
H      1.03521990     1.62949274     1.97100406
H     -2.16216641     1.73638210    -0.49470454
H     -1.86874613     4.09796227    -1.41930166
H     -0.06100796     3.96034850    -1.12440820
H     -0.01941857     2.07159599    -2.46335786
      13
Molecule      19137 -1334.54070299   N#CC1(CO1)C1CO1
N      1.09696024    -1.02318671    -0.44442087
C      0.64682685     0.02594956    -0.26538117
C      0.04555974     1.33639607    -0.08261524
C     -0.16243295     1.85571326     1.28362878
O      0.90921607     2.33093031     0.47092445
C     -0.83258676     1.77898190    -1.22250593
C     -2.26397753     1.45206786    -1.24174304
O     -1.80247027     2.76714915    -0.91621459
H     -0.97877981     2.55723467     1.43237784
H      0.12912296     1.24210980     2.13300715
H     -0.30768716     1.92131726    -2.16660774
H     -2.77702575     1.35866223    -2.19610538
H     -2.69672544     0.89254245    -0.41464027
      18
Molecule      19138 -1773.41015795   O=CC1(CC1)C1CC1
O     -0.12045998     0.17252120     0.77494215
C      0.08196425     1.01795177    -0.06691473
C      1.27370850     1.90875588    -0.09004973
C      1.81505408     2.26805832     1.29582567
C      2.54610122     1.26880422     0.47041583
C      1.41598551     2.92247293    -1.19116426
C      0.98132590     2.65444725    -2.61213617
C      0.23990344     3.66857946    -1.77433408
H     -0.64791588     1.16517521    -0.89161521
H      2.22979056     3.26386215     1.40633979
H      1.24070914     1.90044424     2.13824617
H      2.46555828     0.22618817     0.75528760
H      3.47795964     1.55780531    -0.00283120
H      2.32689555     3.50740263    -1.09306097
H      1.61443784     3.01206001    -3.41659458
H      0.48586338     1.71409201    -2.83002824
H     -0.75558581     3.41218582    -1.42722047
H      0.36531018     4.72067853    -2.00505694
      17
Molecule      19139 -1649.93323721   O=CC1(CC1)C1NC1
O     -0.14492668     0.20951813     0.73743235
C      0.12097715     1.00295232    -0.13735383
C      1.29300714     1.92457449    -0.08893066
C      1.79770221     2.27735187     1.30431499
C      2.56529432     1.29820197     0.48749438
C      1.43379701     2.94770797    -1.17753260
N      0.89203851     2.61114498    -2.50222081
C      0.28932847     3.71421904    -1.73574477
H     -0.49448416     1.07232087    -1.05525330
H      2.19960751     3.27572094     1.43964483
H      1.20586476     1.89202972     2.12649965
H      2.49600114     0.25085188     0.75727776
H      3.50503640     1.60619153     0.04160220
H      2.38526707     3.47791849    -1.14914928
H      1.48903205     2.96819201    -3.24218590
H     -0.71929657     3.52243812    -1.37806981
H      0.46422302     4.73739036    -2.05770960
      16
Molecule      19140 -1586.61439424   O=CC1(CC1)C1OC1
O     -0.20377841     0.28894247     0.72813496
C      0.11842584     1.05420231    -0.15130664
C      1.30546686     1.95377862    -0.07425249
C      1.81974660     2.27618782     1.32227825
C      2.56664165     1.29285626     0.49390836
C      1.47200556     2.98627198    -1.14586268
O      1.01498068     2.65207333    -2.45944721
C      0.34586203     3.70474553    -1.75666349
H     -0.44816758     1.10737473    -1.10204261
H      2.24372914     3.26314412     1.47268968
H      1.21383173     1.89407236     2.13561488
H      2.47533924     0.24316285     0.74703884
H      3.51092059     1.58737150     0.04874381
H      2.43837852     3.49437027    -1.12909124
H     -0.67177751     3.48146012    -1.43796394
H      0.49439577     4.70431829    -2.16195540
      17
Molecule      19141 -1643.88906600   O=CC1(CC1)N1CC1
O     -0.11280104     0.12151891     0.84142893
C      0.05438229     0.96382688    -0.01128857
C      1.23206825     1.87286629    -0.06854608
C      1.81668891     2.27215277     1.28461439
C      2.54192903     1.27964776     0.44596131
N      1.38059829     2.85989763    -1.10827979
C      0.94624437     2.57633195    -2.47229743
C      0.21888124     3.57129819    -1.63166086
H     -0.69803586     1.09547085    -0.81873595
H      2.20370832     3.28244902     1.33498602
H      1.28404002     1.91014586     2.15604620
H      2.50570676     0.23829932     0.74334446
H      3.42955835     1.60483017    -0.08261566
H      1.62328733     2.90855077    -3.25485133
H      0.44725991     1.63255069    -2.68186344
H     -0.77178288     3.30008543    -1.27297270
H      0.36011855     4.63644139    -1.79496581
      17
Molecule      19142 -1652.56689445   O=CC1(CN1)C1CC1
O     -0.32530688     0.36621406     0.94753391
C     -0.17660982     1.35150943     0.26261197
C      1.16195042     1.90192736    -0.11563618
C      2.10665568     2.06286508     1.04584715
N      2.29754218     0.98879631     0.08103017
C      1.19261074     2.82322250    -1.29772807
C      2.47358867     3.06749048    -2.04901084
C      1.37508059     2.25872971    -2.68852784
H     -1.04863454     1.91387046    -0.13431920
H      2.83452248     2.86778329     0.99691550
H      1.73612017     1.81255625     2.03582381
H      1.92359608     0.12386282     0.47338368
H      0.51562107     3.66920843    -1.20613660
H      2.66140180     4.06948696    -2.41797161
H      3.35046443     2.52579948    -1.71403459
H      1.53584846     1.18942129    -2.77058347
H      0.80646844     2.69753956    -3.50056480
      16
Molecule      19143 -1524.08684071   O=CC1(CN1)C1CN1
O     -0.02590612     0.06783459     0.63524970
C      0.04459587     1.07052596    -0.03742516
C      1.25792285     1.93865808    -0.08584260
C      1.78066293     2.31829659     1.27796122
N      2.48575059     1.33947939     0.46785997
C      1.45753181     2.87976323    -1.23793506
C      0.83987994     2.64947365    -2.56878151
N      0.37899788     3.75940987    -1.71615279
H     -0.81976961     1.39644285    -0.65331960
H      2.27082195     3.28266420     1.38188139
H      1.21624311     1.97775164     2.14143057
H      2.24239131     0.40304077     0.79375015
H      2.43065558     3.36306785    -1.20426048
H      1.36598248     2.95285069    -3.46912562
H      0.19914262     1.78064312    -2.69831326
H     -0.50426614     3.52484206    -1.26835629
      15
Molecule      19144 -1462.55577221   O=CC1(CN1)C1CO1
O     -0.30514298     0.43793727     1.19631240
C     -0.24973559     1.44369381     0.52898887
C      1.02172620     1.95355339    -0.07479201
C      2.18199918     2.02173926     0.88309627
N      2.13013152     0.99201411    -0.14150421
C      0.88115631     2.94971041    -1.18319055
C      1.79571590     2.96768363    -2.32910787
O      0.47642523     2.43193125    -2.45414707
H     -1.15421682     2.05341203     0.32418506
H      2.92771614     2.79694121     0.72955997
H      1.98686851     1.74625864     1.91562869
H      1.79557265     0.12201764     0.27518487
H      0.37791756     3.87718765    -0.90277994
H      1.97085462     3.90466277    -2.85579162
H      2.59703289     2.23451298    -2.36303273
      16
Molecule      19145 -1586.92626644   O=CC1(CO1)C1CC1
O     -1.09334017     1.33950194     0.08814732
C      0.02784813     0.96319494     0.31016539
C      1.26696736     1.70011612    -0.10998777
C      2.36331716     1.70961843     0.88903544
O      2.40964034     0.83755809    -0.23045041
C      1.10716994     2.78140424    -1.12988913
C      2.29941985     3.30268133    -1.88612312
C      1.27447376     2.45337231    -2.59362053
H      0.24493327     0.02128673     0.86235878
H      3.05491227     2.54927967     0.86528283
H      2.23714114     1.22272088     1.85529753
H      0.31946028     3.48347251    -0.87917247
H      2.33893801     4.36395258    -2.10329392
H      3.26003778     2.84201304    -1.68446359
H      1.56503488     1.44039206    -2.84876018
H      0.59913510     2.92349848    -3.29876425
      15
Molecule      19146 -1460.68453898   O=CC1(CO1)C1CN1
O     -0.86045534     1.09692879    -0.36754133
C      0.22548390     0.86026297     0.09134746
C      1.41491286     1.77013068    -0.03942838
C      2.24121621     1.91128695     1.18416667
O      2.66738309     1.08336200     0.11184249
C      1.35180328     2.83695771    -1.08932327
C      2.58185736     3.54183665    -1.51758808
N      1.93060162     2.57543172    -2.41906448
H      0.44476134    -0.06373604     0.67164407
H      2.79167774     2.84008601     1.31604139
H      1.96580796     1.38489180     2.09729553
H      0.39473564     3.34887905    -1.12161665
H      2.52314852     4.57931383    -1.83302979
H      3.52067184     3.25173606    -1.05414825
H      2.45269355     1.70137925    -2.38571785
      14
Molecule      19147 -1395.69338327   O=CC1(CO1)C1CO1
O     -1.18196181     1.46828031     0.58576629
C     -0.06566467     1.03339888     0.48201322
C      1.07883889     1.79550434    -0.12272819
C      2.36553530     1.72379337     0.61176724
O      2.15436544     0.96124870    -0.56396075
C      0.73761682     2.98745571    -0.96414300
C      1.61022131     3.41767586    -2.06103971
O      0.39467782     2.71276249    -2.32117801
H      0.22359925     0.02033294     0.83953791
H      3.05149559     2.56386418     0.51906670
H      2.43309534     1.15411533     1.53770934
H      0.09008757     3.71031906    -0.47049778
H      1.61794145     4.46571240    -2.35595987
H      2.51905817     2.85598490    -2.26408077
      22
Molecule      19148 -2076.00275402   CCC1(CC1)C1CC1
C      0.10424037     1.60639434     0.07465627
C     -0.02638228     0.09384988    -0.13344041
C     -1.43020662    -0.50109416    -0.03947728
C     -2.51071672     0.19740370     0.75908876
C     -2.57336426     0.19082280    -0.74968451
C     -1.50911609    -2.01003609    -0.02564808
C     -0.49460034    -2.91369298    -0.68349718
C     -0.61816830    -2.88640395     0.82171348
H      1.14373543     1.91398985    -0.07490476
H     -0.50712308     2.17772876    -0.63092889
H     -0.18158543     1.90500613     1.08756028
H      0.38735855    -0.15880532    -1.11822940
H      0.62005425    -0.40320956     0.60120267
H     -3.21224746    -0.42428988     1.30565115
H     -2.28193001     1.13548901     1.25091424
H     -2.37921960     1.12323162    -1.26848776
H     -3.31945844    -0.43103750    -1.23356732
H     -2.53524978    -2.36349953    -0.09767556
H     -0.85522169    -3.78479059    -1.21972078
H      0.39196308    -2.46705816    -1.11873761
H      0.18541400    -2.42361438     1.38395324
H     -1.06811095    -3.73723274     1.32180795
      20
Molecule      19149 -1889.57345584   CCC1(CC1)C1OC1
C     -0.32283607     1.74252960     0.11808237
C     -0.38226344     0.21451253     0.18412121
C      0.63493837    -0.49211792     1.08148175
C      2.01750330     0.07499349     1.28142205
C      1.02782042     0.09003022     2.42131725
C      0.43701252    -1.97978458     1.04164043
O      0.79830864    -2.66744754    -0.16507398
C      1.50352514    -2.98881171     1.03244014
H      0.62562108     2.09932467    -0.29454750
H     -1.11941922     2.11737013    -0.53167689
H     -0.46077511     2.20598689     1.10017168
H     -1.38683812    -0.08619438     0.51351807
H     -0.26480673    -0.19290330    -0.82766003
H      2.86352537    -0.59869538     1.34526716
H      2.25130313     1.01924328     0.80370074
H      0.60373201     1.04119989     2.72249803
H      1.19022175    -0.60112713     3.24201468
H     -0.53231030    -2.29977801     1.43366319
H      2.54907529    -2.68926870     1.05112610
H      1.30436832    -3.97807264     1.44471353
      21
Molecule      19150 -1948.40497859   CCC1(CC1)N1CC1
C      0.15600350     1.35349976     0.85868228
C     -0.16486302    -0.10659507     0.53244150
C     -1.59540821    -0.43464461     0.11803146
C     -2.76411457     0.34335809     0.68802821
C     -2.37849938     0.48449533    -0.77186797
N     -1.68071837    -1.85927073    -0.15670447
C     -2.04389050    -2.75503406     0.93716582
C     -2.95975448    -2.54684378    -0.21891427
H      1.21727904     1.45442282     1.10545913
H     -0.04415272     2.01980446     0.01354208
H     -0.41238574     1.71948434     1.71926532
H      0.49093799    -0.45625236    -0.27384361
H      0.07791720    -0.72757957     1.40513590
H     -3.68776127    -0.17459653     0.92195087
H     -2.55727393     1.17363892     1.35342814
H     -1.92896807     1.41411556    -1.10228717
H     -3.02903703     0.02154253    -1.50660028
H     -1.45667296    -3.66473403     1.02661799
H     -2.34364022    -2.30416430     1.88187859
H     -3.87807453    -1.99515694    -0.03106930
H     -3.04266843    -3.29638947    -1.00152194
      20
Molecule      19151 -1828.20993237   CCC1(CN1)C1CN1
C      0.08842035     1.59943916     0.12041875
C     -0.03044295     0.10471363    -0.19262668
C     -1.41452986    -0.52044060    -0.04644765
C     -2.49639645     0.17746211     0.70577562
N     -2.55738112     0.08113352    -0.76394363
C     -1.48467392    -2.02774078    -0.06158852
C     -0.38064465    -2.89920273    -0.53583999
N     -0.73025815    -2.85354059     0.89679394
H      1.09298833     1.95518368    -0.12548478
H     -0.61651078     2.20304483    -0.46239535
H     -0.08680141     1.80765235     1.17955621
H      0.31018813    -0.07540915    -1.22053583
H      0.67390316    -0.43665837     0.45283048
H     -3.24481260    -0.40899515     1.23215805
H     -2.28550844     1.14249631     1.15524795
H     -2.28234299     0.96886504    -1.17814869
H     -2.50238271    -2.37784713    -0.21667400
H     -0.61041426    -3.83787710    -1.03221947
H      0.54685151    -2.43762492    -0.86068517
H     -0.05522429    -2.27904027     1.39725725
      19
Molecule      19152 -1767.10557032   CCC1(CN1)C1CO1
C     -0.35420679     1.75072770    -0.14230870
C     -0.44780830     0.22422540    -0.20201496
C      0.54598003    -0.50041276    -1.10510239
C      1.12132954     0.14076510    -2.31750545
N      1.96350761    -0.11207531    -1.13214425
C      0.30435374    -1.98444044    -1.13798888
C      1.39210939    -2.96623215    -1.11869148
O      0.61877557    -2.70616046     0.05770523
H      0.63619624     2.09617818     0.17502065
H     -0.58113773     2.21528748    -1.10666467
H     -1.07268050     2.14014821     0.58460620
H     -0.32616264    -0.19128846     0.80600502
H     -1.45956111    -0.05918614    -0.52072751
H      1.36630971    -0.46649873    -3.18502052
H      0.84284029     1.16441838    -2.54910871
H      2.09956820     0.75168677    -0.61363530
H     -0.64823688    -2.27485673    -1.58716942
H      1.23681862    -3.94601100    -1.56927714
H      2.41564417    -2.60330090    -1.08731022
      20
Molecule      19153 -1894.73409371   CCC1(CO1)C1CC1
C     -0.22319390     1.65340796    -0.01917671
C     -0.32926984     0.13351897    -0.15792031
C      0.62550457    -0.50812749    -1.15490313
C      1.16069803     0.23219551    -2.30887817
O      1.96875928    -0.00182317    -1.14696934
C      0.52216403    -2.00827049    -1.22555092
C      1.67752670    -2.84315486    -1.70659726
C      1.29954466    -2.85572017    -0.24630726
H      0.81478985     1.95106569     0.15195738
H     -0.58437913     2.17201200    -0.91280992
H     -0.82385622     2.00247670     0.82553350
H     -0.14144142    -0.33744500     0.81557045
H     -1.35228030    -0.15252997    -0.43546475
H      1.45993215    -0.32121635    -3.19753475
H      0.88960356     1.27183998    -2.47794826
H     -0.47453629    -2.36104088    -1.47840277
H      1.46083112    -3.71888455    -2.30794712
H      2.58885200    -2.31796955    -1.96843140
H      1.96545041    -2.33944866     0.43665074
H      0.82389906    -3.73917687     0.16448882
      19
Molecule      19154 -1769.65200374   CCC1(CO1)C1CN1
C     -0.05402456     1.52120663     0.13033876
C     -0.06256079     0.00648171    -0.08410132
C      0.68744419    -0.48922760    -1.31233048
C      0.87916049     0.34736295    -2.50755427
O      1.95102114     0.14004994    -1.57627501
C      0.71217107    -1.98914145    -1.44917777
C      1.77378917    -2.67126781    -2.22208580
N      1.75917745    -2.75774958    -0.74853605
H      0.96697647     1.90976795     0.08877231
H     -0.64995447     2.04403891    -0.62422398
H     -0.47572008     1.76910066     1.10826863
H      0.37983740    -0.49106536     0.78868005
H     -1.09377047    -0.36422541    -0.14634903
H      1.00831100    -0.13411633    -3.47521629
H      0.49127583     1.36288854    -2.54020598
H     -0.27100153    -2.45311464    -1.39289852
H      1.55233339    -3.60042183    -2.73915277
H      2.53462158    -2.04899843    -2.68296838
H      2.45115805    -2.10037016    -0.39111688
      18
Molecule      19155 -1705.13085263   CCC1(CO1)C1CO1
C     -0.23951271     1.75929238    -0.10428322
C     -0.53685921     0.26957377    -0.28150359
C      0.46047764    -0.49924762    -1.13364646
C      1.27146222     0.13018761    -2.18814242
O      1.84365681    -0.19771276    -0.91760671
C      0.14253751    -1.96357875    -1.27090707
C      1.17991292    -2.99510532    -1.18213116
O      0.29064995    -2.75220154    -0.08723628
H      0.78850628     1.90810665     0.23621587
H     -0.37604066     2.31738977    -1.03607831
H     -0.91299705     2.19503057     0.63883597
H     -0.55821493    -0.22546053     0.69693577
H     -1.53591202     0.12788065    -0.71416133
H      1.62305987    -0.47316664    -3.02431485
H      1.17366151     1.19377179    -2.39280331
H     -0.76670077    -2.17929151    -1.83598329
H      1.03836855    -3.94493991    -1.69591901
H      2.20829731    -2.68444930    -1.01779490
      20
Molecule      19156 -1883.84429438   COC1(CC1)C1CC1
C      0.02925958     1.32337843     0.20225245
O     -0.14000806    -0.02361982    -0.16569601
C      0.61566496    -0.53200391    -1.23655390
C      0.53188472     0.09009000    -2.60728368
C      1.81710150     0.18590835    -1.79910294
C      0.66987973    -2.02973245    -1.14415603
C      0.80901303    -2.72250523     0.18726648
C     -0.48648872    -2.81724976    -0.58315859
H      1.03914501     1.52627961     0.58422660
H     -0.18078172     2.01993677    -0.62273963
H     -0.69101910     1.51569824     1.00132010
H      0.49520531    -0.56924494    -3.46783030
H     -0.04487214     1.00158679    -2.72220836
H      2.08365064     1.16300924    -1.41451034
H      2.67024746    -0.41611202    -2.09369553
H      1.19738444    -2.48092759    -1.97948444
H      1.44636962    -3.59801122     0.24577162
H      0.80951210    -2.09657528     1.07145073
H     -1.32938988    -2.25418675    -0.20174602
H     -0.74151080    -3.75816729    -1.05830486
      19
Molecule      19157 -1762.66970588   COC1(CC1)C1NC1
C     -0.66015521     0.91135550     0.24617663
O     -0.51522789     0.59679838    -1.12649487
C      0.45567550    -0.37698841    -1.40127034
C      1.18409220    -0.16524316    -2.69304651
C      1.90281134     0.04452482    -1.37486866
C      0.05362568    -1.76609661    -0.99299428
N      1.09711699    -2.79918478    -1.02683598
C      0.51069845    -2.41335180     0.26651123
H     -1.05011065     0.06491911     0.82725874
H      0.29330015     1.22915421     0.69171036
H     -1.37359315     1.73693201     0.30684821
H      1.44556652    -1.04202515    -3.27411462
H      0.90914620     0.71412194    -3.26360767
H      2.10800469     1.06657478    -1.07702361
H      2.64474316    -0.69037618    -1.08505607
H     -0.94034687    -2.04072740    -1.34468253
H      0.70579462    -3.68181258    -1.34228139
H      1.18965519    -1.88089562     0.92644872
H     -0.16262136    -3.10565694     0.76518905
      18
Molecule      19158 -1695.99494227   COC1(CC1)C1CO1
C      0.29364976     1.49714542     0.26465466
O     -0.03563445     0.14688328     0.03440486
C      0.49596728    -0.48237341    -1.10255664
C      0.19340441    -0.01191106    -2.49723282
C      1.60370648     0.09997468    -1.94140379
C      0.52548688    -1.95802344    -0.82168039
C     -0.55836990    -2.85369669    -1.23929550
O      0.69087771    -2.82278909    -1.94136080
H      1.36777701     1.63634608     0.44807718
H     -0.00964779     2.15495143    -0.56292937
H     -0.25665560     1.79784989     1.15937592
H      0.00495411    -0.76459839    -3.25370807
H     -0.37328152     0.90648516    -2.60520393
H      1.97610119     1.09161797    -1.71473432
H      2.35395212    -0.58661704    -2.31810286
H      1.10999266    -2.23147157     0.05770503
H     -0.75262880    -3.76683460    -0.67978039
H     -1.40580762    -2.44265063    -1.78425997
      20
Molecule      19159 -1888.53492767   OCC1(CC1)C1CC1
O     -0.07263511     1.50546073     0.00968250
C      0.00951681     0.08672872     0.00227492
C     -1.39188178    -0.49806573     0.01260577
C     -2.45756660     0.24983887     0.78088541
C     -2.47103089     0.25600945    -0.73043382
C     -1.49488899    -2.00075812     0.00755689
C     -0.56410231    -2.91144432    -0.75799486
C     -0.55367590    -2.91701028     0.75347448
H      0.82239997     1.85467579     0.00317825
H      0.54953938    -0.26056342    -0.89296601
H      0.56627501    -0.26888769     0.88390257
H     -3.20625071    -0.33621228     1.30355356
H     -2.16702587     1.16880040     1.27502506
H     -2.18923391     1.17901033    -1.22211793
H     -3.22899267    -0.32571726    -1.24449209
H     -2.53179018    -2.32836574     0.01356235
H     -0.99485426    -3.76114164    -1.27652327
H      0.29114395    -2.47934533    -1.26520356
H      0.30845553    -2.48852753     1.25201801
H     -0.97729570    -3.77051562     1.27162148
      19
Molecule      19160 -1765.58574238   OCC1(CC1)C1NC1
O      0.06748608     1.47041503     0.04111970
C     -0.00228390     0.05598469     0.15431495
C     -1.42306083    -0.49610750     0.07437851
C     -2.51767600     0.25042220     0.79493409
C     -2.46338372     0.26926723    -0.71314230
C     -1.53349371    -1.99377135     0.03871017
N     -0.57790585    -2.74297637    -0.79600181
C     -0.56522384    -2.93244051     0.66575835
H      0.00759178     1.69298516    -0.89221101
H      0.61855311    -0.43935255    -0.60325805
H      0.42321388    -0.17847677     1.13675919
H     -3.30196443    -0.32187619     1.27974670
H     -2.23235728     1.16229489     1.30698302
H     -2.17444610     1.20173561    -1.18440208
H     -3.20033145    -0.30105326    -1.26883805
H     -2.56693898    -2.34067338     0.02381725
H     -1.03926574    -3.52463810    -1.25216669
H      0.32586821    -2.56135471     1.16276152
H     -0.95260276    -3.85965646     1.08058085
      18
Molecule      19161 -1702.85424828   OCC1(CC1)C1OC1
O      0.08100483     1.43564478     0.02686672
C     -0.02560233     0.02860373     0.17426774
C     -1.45774313    -0.49218377     0.08378931
C     -2.54843947     0.27033808     0.79648605
C     -2.48125084     0.29366861    -0.70821999
C     -1.60099306    -1.98262707     0.04042240
O     -0.74857205    -2.71170750    -0.85290872
C     -0.60516142    -2.93509297     0.55283229
H      0.03772457     1.63828096    -0.91206932
H      0.59348211    -0.50068637    -0.56269103
H      0.37958277    -0.19211949     1.16837263
H     -3.34596289    -0.28995287     1.27335627
H     -2.24684319     1.17213419     1.31689748
H     -2.16773704     1.22082215    -1.17347056
H     -3.22082323    -0.26362432    -1.27297433
H     -2.63884109    -2.32274815     0.02000860
H      0.32565221    -2.57763372     0.98869918
H     -0.93032368    -3.91260038     0.90730342
      19
Molecule      19162 -1761.36762373   OCC1(CC1)N1CC1
O      0.12619889     1.24490180     0.78527022
C     -0.12028909    -0.13139296     0.55145993
C     -1.55069153    -0.44507698     0.12137065
C     -2.66705884     0.39769840     0.69060184
C     -2.27952314     0.51408845    -0.77142856
N     -1.65953995    -1.86524333    -0.13791738
C     -2.07407584    -2.73620594     0.96179267
C     -2.96080919    -2.51185559    -0.21230906
H      0.23364122     1.67565258    -0.06759796
H      0.56827330    -0.54931694    -0.19630205
H      0.08406606    -0.64014012     1.50081645
H     -3.62125975    -0.05761296     0.93126962
H     -2.37286798     1.20873830     1.34647251
H     -1.78088792     1.42168572    -1.09557047
H     -2.95297744     0.09038831    -1.50890488
H     -1.51793565    -3.66303287     1.06901058
H     -2.37166473    -2.26410975     1.89621878
H     -3.85923185    -1.92104161    -0.04975256
H     -3.05589368    -3.26855438    -0.98627838
      19
Molecule      19163 -1769.46437841   OCC1(CN1)C1CC1
O     -0.07156578     1.51862691     0.26485904
C      0.03630082     0.10635415     0.37772920
C     -1.29504260    -0.52863973     0.01432726
C     -2.54578823     0.19999846     0.34301270
N     -2.08039116     0.09561566    -1.05837166
C     -1.25146427    -2.03084847     0.01622498
C     -2.24164787    -2.83356218    -0.78289109
C     -0.80050815    -2.77411049    -1.22053830
H      0.79931142     1.90199508     0.39726373
H      0.81053955    -0.28522081    -0.30051574
H      0.31343213    -0.19122772     1.40186362
H     -3.44665507    -0.36505803     0.56503333
H     -2.46302023     1.16536538     0.83145411
H     -1.63149621     0.97505193    -1.30628319
H     -0.94438759    -2.45686298     0.96892501
H     -2.61489299    -3.75588771    -0.35181087
H     -2.95576946    -2.27580011    -1.37728807
H     -0.58221155    -2.17887045    -2.10070888
H     -0.17843315    -3.65418551    -1.10018117
      18
Molecule      19164 -1642.17157259   OCC1(CN1)C1CN1
O     -0.34934526     1.73270467    -0.38812586
C     -0.11047485     0.38813372    -0.77432156
C     -1.13765788    -0.51173466    -0.10535835
C     -1.61707660    -0.14301497     1.24809018
N     -2.50075047     0.01393332     0.07465095
C     -1.02108421    -1.94466716    -0.55399883
C     -0.45800398    -2.98084969     0.35499816
N     -1.88198777    -2.99059314    -0.00691293
H      0.23954391     2.30357717    -0.88854624
H     -0.19674016     0.27360888    -1.86694335
H      0.90116904     0.06068787    -0.48738573
H     -1.92463073    -0.90827393     1.95726648
H     -1.19579371     0.74991887     1.69840747
H     -2.50540584     0.99670241    -0.19243273
H     -0.84764379    -2.05273820    -1.62476720
H      0.12240594    -3.80825922    -0.04390813
H     -0.16984128    -2.66173330     1.35357155
H     -2.46094452    -2.61225346     0.73863739
      17
Molecule      19165 -1580.35373226   OCC1(CN1)C1CO1
O      0.03103353     1.61153658     0.27740952
C      0.09498883     0.21479737     0.52094270
C     -1.17211092    -0.52779098     0.10579991
C     -2.49342939     0.13852381     0.22526870
N     -1.86992921    -0.06481614    -1.09658102
C     -1.06974665    -2.01290279     0.29216558
C     -1.54631790    -2.96155361    -0.71883239
O     -0.14888433    -2.69473904    -0.56859168
H     -0.43544563     2.02622379     1.00876925
H      0.92476310    -0.16518720    -0.08425059
H      0.33066338    -0.00282127     1.57303730
H     -3.38489741    -0.45444745     0.41015508
H     -2.53110762     1.14955752     0.62233497
H     -1.43874832     0.81300643    -1.38385052
H     -1.02267027    -2.34235546     1.33246397
H     -1.86476959    -3.95653111    -0.41028109
H     -1.99806978    -2.56471933    -1.62371108
      18
Molecule      19166 -1708.57776214   OCC1(CO1)C1CC1
O      0.06143233     1.50182931     0.25889933
C      0.06947770     0.11147333     0.49247980
C     -1.25347927    -0.54598417     0.11727198
C     -2.49248098     0.23352354     0.22975675
O     -1.85196609     0.04646902    -1.04928743
C     -1.26889466    -2.04437153     0.17433662
C     -2.24256142    -2.83741076    -0.65540047
C     -0.77715215    -2.84429718    -1.00955844
H     -0.31518130     1.61280157    -0.62430216
H      0.87567684    -0.39055830    -0.06713854
H      0.26902186    -0.03961144     1.55961319
H     -3.44012974    -0.28836498     0.34292112
H     -2.45033939     1.25016588     0.61146456
H     -1.02660853    -2.44041716     1.15738775
H     -2.67751446    -3.72922871    -0.21888853
H     -2.90043956    -2.27778297    -1.31026662
H     -0.48288753    -2.29156905    -1.89505451
H     -0.19665232    -3.74011620    -0.82061119
      17
Molecule      19167 -1583.04574789   OCC1(CO1)C1CN1
O      0.11850597     1.36447717     0.02248265
C      0.04007632    -0.03445996     0.17207627
C     -1.39684188    -0.54086245     0.12389789
C     -2.48293296     0.33264024     0.58459748
O     -2.20978840     0.17309042    -0.82344490
C     -1.55082126    -2.03361628     0.10559579
C     -2.76325604    -2.66918840    -0.45800450
N     -1.47961246    -2.75341658    -1.18100454
H     -0.43133642     1.57922598    -0.74232859
H      0.62132747    -0.56173571    -0.60217516
H      0.48654937    -0.28460167     1.14100257
H     -3.41754361    -0.11117417     0.91949897
H     -2.24155362     1.31491294     0.98187906
H     -1.02316031    -2.53994461     0.91222795
H     -3.12012775    -3.60792278    -0.04485689
H     -3.52987924    -2.01457917    -0.86116056
H     -1.49747227    -2.06809338    -1.93485631
      16
Molecule      19168 -1518.49384881   OCC1(CO1)C1CO1
O     -0.04074907     1.63642718     0.36565782
C      0.02227700     0.28317505     0.75465752
C     -1.17195125    -0.51357688     0.24459494
C     -2.46377762     0.15246576     0.03878560
O     -1.58818216    -0.12014432    -1.07043984
C     -1.12519655    -1.98796409     0.51492209
C     -1.49386423    -2.97302724    -0.50680467
O     -0.12136495    -2.72371778    -0.19046502
H     -0.21592276     1.62825337    -0.58435251
H      0.93783202    -0.20764507     0.39015952
H      0.04594737     0.25907711     1.84999311
H     -3.38001271    -0.43461906     0.05206982
H     -2.55876731     1.20371703     0.29712559
H     -1.21974728    -2.26056772     1.56782614
H     -1.87428525    -3.94588184    -0.19952610
H     -1.81541646    -2.61504620    -1.48123665
      18
Molecule      19169 -1758.44907719   CC1C2C(C)C1C2=O
C     -0.04223661     1.56934460    -0.17651957
C      0.02008381     0.04451793    -0.08687580
C      1.07644536    -0.79551689    -0.89911658
C      2.14601723    -0.54382277     0.23989034
C      2.97302284     0.73172002     0.39936019
C      0.79924082    -0.76761976     1.02566656
C      0.62447549    -1.92989749     0.03479118
O      0.31074024    -3.07939629     0.00627232
H      0.89988942     2.04395618    -0.44324359
H     -0.76808867     1.84605923    -0.94829214
H     -0.39288860     2.00393354     0.76592897
H     -1.00158084    -0.33262947    -0.20803278
H      1.23502339    -0.81183804    -1.97619759
H      2.83308943    -1.39263032     0.33071678
H      2.39818715     1.60866656     0.68990306
H      3.72242112     0.56842499     1.18094318
H      3.51564556     0.96494277    -0.52326901
H      0.64074065    -0.75082074     2.10275555
      16
Molecule      19170 -1575.94610575   CC1C2C(O)C1C2=O
C     -0.38316562     1.53674390    -0.02462545
C     -0.04480334     0.05233591     0.05508004
C      1.13274686    -0.60169843    -0.77899110
C      2.14801264    -0.07836514     0.28292659
O      2.50047450     1.27569611     0.19084057
C      0.91773326    -0.54179937     1.16210108
C      0.94427981    -1.75312813     0.22328049
O      0.83464175    -2.93981406     0.24786119
H      0.49090788     2.17750183     0.04858995
H     -0.89186954     1.74375535    -0.97272486
H     -1.08237716     1.79372908     0.77916666
H     -0.97609615    -0.51816717    -0.03073383
H      1.25785700    -0.63619117    -1.85884140
H      3.04689483    -0.69711853     0.40329812
H      3.02705668     1.49763660     0.96539199
H      0.80515942    -0.50874055     2.24416220
      17
Molecule      19171 -1634.38794513   CC1C2N(C)C1C2=O
C     -0.05570105     1.57171354    -0.00214087
C     -0.00255827     0.05298489    -0.04078247
C      1.22959327    -0.64566939    -0.70013075
N      2.02091824    -0.21622481     0.52759104
C      3.25506821    -0.93404503     0.85463541
C      0.70920468    -0.71024397     1.12194749
C      0.86496458    -1.89894320     0.13781025
O      0.93852969    -3.08767874     0.11668973
H      0.90729180     1.99298771     0.28792915
H     -0.33067693     1.96806744    -0.98521188
H     -0.81539414     1.90794004     0.71126868
H     -0.96259352    -0.38299374    -0.33042076
H      1.62584161    -0.53889325    -1.70892235
H      4.03947914    -0.59728157     0.17016810
H      3.55387456    -0.65760273     1.87026368
H      3.18593835    -2.03066546     0.79598266
H      0.51160456    -0.67715929     2.19243051
      15
Molecule      19172 -1449.34795291   CN1C2C(O)C1C2=O
C      0.07737318     1.43304610    -0.13892777
N      0.03959423    -0.01667845     0.07080987
C     -1.14819724    -0.61646283     0.82637446
C     -0.20541310    -1.84725202     1.06199572
O      0.10023613    -2.65036706    -0.02424425
C      0.69641503    -0.59207368     1.32738542
C     -0.50653608     0.01671656     2.07992125
O     -0.75742555     0.77147237     2.96691440
H      1.08209342     1.70622763    -0.47440446
H     -0.62624804     1.68365000    -0.93814704
H     -0.17172427     2.03082484     0.74957720
H     -2.16099514    -0.58367547     0.42935829
H     -0.42988572    -2.48134618     1.91932345
H      0.28912256    -2.03623250    -0.74958504
H      1.76975008    -0.53170520     1.49698236
      14
Molecule      19173 -1393.93698427   OC1C2C(O)C1C2=O
O      0.23871564     1.36345961    -0.22046747
C      0.06208147     0.00047250    -0.05083481
C      0.00042218    -0.64367235     1.40139553
C     -1.46262419    -0.10777475     1.49945392
O     -1.56998148     1.28555103     1.72990457
C     -1.39411542    -0.63707202     0.01320894
C     -0.66077280    -1.81183022     0.65960396
O     -0.61628054    -3.00202895     0.60970161
H     -0.33217696     1.80735956     0.42324062
H      0.74520805    -0.49643189    -0.74228272
H      0.76064338    -0.64982284     2.17824695
H     -2.13275860    -0.65385300     2.17206351
H     -2.48712399     1.54376813     1.58840541
H     -2.17510960    -0.63467860    -0.74387145
      22
Molecule      19174 -2058.21662563   CC1C2C(C)C1C2C
C      0.00593991     1.58997950    -0.33841017
C      0.08788050     0.06433055    -0.25953146
C      1.27877506    -0.82312342    -0.77149936
C      2.10671419    -0.43854285     0.49630438
C      2.88517085     0.87221150     0.61944207
C      0.63712324    -0.69277553     0.99144957
C      0.68744158    -1.98395093     0.10259361
C     -0.55303605    -2.77686055    -0.28494569
H      0.22154553     1.94908628    -1.35174060
H     -1.01478195     1.90806550    -0.09906440
H      0.66789828     2.11265634     0.35075969
H     -0.87362386    -0.32050291    -0.60505364
H      1.64775161    -0.90121490    -1.79799568
H      2.76918275    -1.25007794     0.82061388
H      2.82211734     1.28372095     1.63361961
H      3.94475711     0.67976530     0.41919193
H      2.56926789     1.64694005    -0.07817086
H      0.27038630    -0.62135431     2.01924932
H      1.46014303    -2.68783997     0.43208543
H     -1.39190511    -2.16733235    -0.62799008
H     -0.31167594    -3.48381627    -1.08686876
H     -0.90432775    -3.36577806     0.56999824
      20
Molecule      19175 -1873.70876144   CC1C2C(C)C1C2O
C     -0.04256749     1.55573494    -0.28030288
C      0.04305706     0.03388744    -0.16185865
C      1.13411635    -0.82184873    -0.88601783
C      2.14316976    -0.51060027     0.27380552
C      2.93343166     0.78470604     0.44908969
C      0.77347282    -0.76977392     0.97475811
C      0.67802422    -2.01381374     0.02391817
O     -0.50905839    -2.71717825    -0.19256456
H      0.89843424     2.03700288    -0.54183765
H     -0.76073409     1.81742710    -1.06505414
H     -0.40737586     2.00528205     0.65045927
H     -0.97853895    -0.33503038    -0.32349611
H      1.34855462    -0.85334584    -1.95682252
H      2.84400303    -1.34391058     0.41138014
H      2.33076972     1.64399925     0.73869570
H      3.68026292     0.64268718     1.23766072
H      3.47943828     1.04421045    -0.46516778
H      0.56277702    -0.73933778     2.04621065
H      1.43910645    -2.77775216     0.19783454
H     -1.22076112    -2.10141865    -0.39312810
      18
Molecule      19176 -1691.70717007   CC1C2C(O)C1C2O
C     -0.37941859     1.54367018    -0.06934756
C     -0.04325936     0.05865784    -0.00904900
C      1.14744945    -0.60444937    -0.79142221
C      2.12302922    -0.09694490     0.29780946
O      2.49314978     1.25784678     0.25190782
C      0.86766343    -0.58798377     1.09354978
C      0.96847997    -1.83961340     0.15877530
O     -0.07854609    -2.75034997     0.01196341
H      0.49437529     2.17979600     0.04534660
H     -0.85607546     1.77727816    -1.02857338
H     -1.10282606     1.79189421     0.71649662
H     -0.98989018    -0.48184949    -0.14506488
H      1.31732984    -0.61487532    -1.86915798
H      3.01504165    -0.72493820     0.43644650
H      2.97268434     1.45948304     1.06146969
H      0.71791087    -0.58028689     2.17526190
H      1.86487381    -2.44967332     0.29474735
H     -0.90674162    -2.27487901    -0.10794418
      19
Molecule      19177 -1741.32120624   CC1C2C(O)C1N2C
C     -0.32988733     1.55244106    -0.02324399
C      0.04661941     0.07441375     0.08971855
C      1.23229801    -0.56064938    -0.69912940
C      2.24985390     0.05236881     0.33666690
O      2.64700648     1.39616470     0.39306989
C      1.04628791    -0.52649621     1.13779098
N      1.05362853    -1.74472076     0.23235841
C      2.10138805    -2.75612527     0.35801798
H      0.43956442     2.17118168    -0.49198342
H     -1.22090724     1.65498392    -0.65032975
H     -0.58082537     1.98435112     0.95273791
H     -0.84270655    -0.55732411     0.03157998
H      1.33359232    -0.69134474    -1.77885902
H      3.17643985    -0.51195575     0.42228299
H      1.89163875     1.94723726     0.60803974
H      0.91547561    -0.61772599     2.21927579
H      1.87812065    -3.36622928     1.23956713
H      2.04212415    -3.41070775    -0.51787265
H      3.14130411    -2.41017883     0.44585930
      17
Molecule      19178 -1561.15131500   CN1C2C(O)C1C2O
C     -0.04837197     1.46588136    -0.11074153
N     -0.06563077     0.00812967     0.00949872
C     -1.15206763    -0.70944872     0.79443824
C     -0.19455600    -1.94758705     0.70651509
O      0.03650539    -2.51709902    -0.53066299
C      0.66827820    -0.70768801     1.13401665
C     -0.44992641    -0.39569497     2.15453205
O     -0.46163594     0.88917692     2.71622274
H     -0.22837373     2.01738045     0.81492183
H      0.92704656     1.75944549    -0.51416940
H     -0.80388082     1.75082333    -0.85174490
H     -2.20638955    -0.64009147     0.51893060
H     -0.32974446    -2.73734148     1.44602356
H      0.14417043    -1.74490766    -1.11334964
H      1.74963836    -0.63470606     1.25909999
H     -0.59485228    -1.16241006     2.93163254
H     -1.28920602     0.99860282     3.19544522
      16
Molecule      19179 -1512.46724787   OC1C2C(O)C1C2O
O     -0.05295865     1.46711133    -0.12195754
C      0.00370044     0.05165525    -0.01322650
C     -0.02048783    -0.62361214     1.39873554
C     -1.51498801    -0.16632576     1.52507812
O     -1.85622580     1.14643793     1.82392201
C     -1.37027862    -0.66856127     0.04228686
C     -0.60735432    -1.86694400     0.65564749
O      0.19688411    -2.59479594    -0.23884012
H      0.84145458     1.81202471    -0.03689574
H      0.72492276    -0.35819812    -0.72218988
H      0.75567675    -0.61106891     2.16649011
H     -2.13528943    -0.80569720     2.16130911
H     -1.32746261     1.71045491     1.24091518
H     -2.13074957    -0.70378404    -0.73774242
H     -1.21760363    -2.53057474     1.28018861
H      0.75871135    -3.18175288     0.27645305
      16
Molecule      19180 -1650.17922092   CC1C2C=CC1C2=O
C     -0.13981105     1.62506376    -0.00900090
C      0.02252041     0.11385815     0.02098162
C      1.18511891    -0.57859232    -0.78000926
C      2.42387653    -0.05013910    -0.08101465
C      2.10126114    -0.05917683     1.22654291
C      0.68107330    -0.59225302     1.26215381
C      0.92592788    -1.77167187     0.23138229
O      0.88703465    -2.95520469     0.21387891
H      0.79635869     2.13645483     0.22556583
H     -0.47266362     1.95436070    -0.99871704
H     -0.89607811     1.94290120     0.71612187
H     -0.93092374    -0.37422253    -0.21763521
H      1.17505861    -0.69521377    -1.86122442
H      3.37476984     0.15769636    -0.54968362
H      2.72434763     0.13952146     2.08638586
H      0.16945679    -0.72245230     2.21295626
      15
Molecule      19181 -1518.56852244   CN1C2C=CC1C2=O
C      0.02208613     1.48147408    -0.17420040
N      0.02007848     0.02681853     0.00437074
C     -1.14236661    -0.52310323     0.79093746
C     -0.76993321    -1.98215072     0.86526940
C      0.55557943    -1.95619251     1.09163118
C      0.87578982    -0.48358009     1.13557799
C     -0.33143147    -0.00158329     2.06600995
O     -0.50945940     0.65809124     3.03284913
H      0.98590952     1.77713359    -0.59848479
H     -0.75690680     1.74300364    -0.89611424
H     -0.14648161     2.06391364     0.74608591
H     -2.14863821    -0.20477754     0.52777232
H     -1.45269116    -2.81735707     0.82430484
H      1.24451281    -2.76453557     1.28491487
H      1.89949931    -0.12550488     1.21906971
      14
Molecule      19182 -1465.48498642   OC1C2C=CC1C2=O
O      0.18614484     1.44283986    -0.14869727
C      0.05478007     0.06929569    -0.03872966
C      0.15597987    -0.62720746     1.37613466
C     -1.04008185    -0.03013451     2.08818677
C     -2.01808079    -0.01053233     1.15615746
C     -1.37713642    -0.59747179    -0.08431286
C     -0.63965577    -1.78770654     0.65254670
O     -0.65642654    -2.97136906     0.64609080
H     -0.41926692     1.83672638     0.49491131
H      0.73814930    -0.37961201    -0.76532960
H      1.09414509    -0.77587905     1.90417180
H     -1.09832629     0.20240662     3.14171698
H     -3.06251216     0.24166889     1.26993223
H     -1.95281749    -0.71681628    -0.99833003
      20
Molecule      19183 -1946.13025677   CC1C2C=CC1C2C
C     -0.24488845     1.53677275     1.14830636
C     -0.09593816     0.08682326     0.71919298
C      0.93584607    -0.35201617    -0.38653144
C      2.25728817     0.09082283     0.25167513
C      2.13083467    -0.29899199     1.52478819
C      0.74252460    -0.94784291     1.55958137
C      0.83065635    -1.80454830     0.23217806
C     -0.33191777    -2.70869892    -0.16012535
H      0.71900669     1.99399457     1.38413010
H     -0.71752283     2.12687408     0.35474869
H     -0.88460594     1.61241951     2.03508377
H     -1.08773579    -0.31697140     0.49703940
H      0.77155291    -0.15669319    -1.44735065
H      3.07781193     0.58804708    -0.24589280
H      2.81971858    -0.20755565     2.35252228
H      0.37943124    -1.36522822     2.50002419
H      1.76509004    -2.36757146     0.15262441
H     -1.30959677    -2.22326445    -0.10837934
H     -0.19793683    -3.07257147    -1.18524645
H     -0.36453699    -3.58715061     0.49446170
      18
Molecule      19184 -1762.42685972   CC1C2C=CC1C2O
C     -0.11530724     1.65606605     0.00133909
C      0.01805142     0.14434324     0.00254450
C      1.17282614    -0.58508680    -0.77898709
C      2.41936645    -0.04590033    -0.08690044
C      2.09344892    -0.07415375     1.21217282
C      0.66977109    -0.62881623     1.21017565
C      0.88544274    -1.80754683     0.19697535
O     -0.28134981    -2.55638332    -0.02574843
H      0.82566967     2.14972035     0.25760084
H     -0.43053119     2.01500161    -0.98505822
H     -0.87575408     1.97663822     0.72242019
H     -0.93779974    -0.32136881    -0.24936070
H      1.16912994    -0.69269074    -1.86468814
H      3.34781972     0.24124191    -0.56032489
H      2.68076854     0.18785681     2.08074068
H      0.15304321    -0.78171839     2.15755156
H      1.75168896    -2.44995011     0.39893050
H     -0.09093967    -3.21663007    -0.69929447
      19
Molecule      19185 -1817.12686013   CC1C2C=CC1N2C
C     -0.16727663     1.59595730    -0.02036300
C      0.05686652     0.09774682     0.03926125
C      1.25570471    -0.61709943    -0.69301153
C      2.46486650     0.11968178    -0.07337996
C      2.15524601     0.12539612     1.22537112
C      0.79536762    -0.60904579     1.23901349
N      0.98837786    -1.74009346     0.26882623
C      2.01275132    -2.73972285     0.51705870
H      0.74184451     2.16247186     0.19377374
H     -0.52598139     1.88850312    -1.01353877
H     -0.93456135     1.89565605     0.70220632
H     -0.86810438    -0.44218823    -0.17885263
H      1.25403636    -0.84444238    -1.76012386
H      3.31793944     0.53367003    -0.59156593
H      2.68363688     0.54532505     2.06923097
H      0.31227933    -0.82798166     2.19248651
H      1.69406827    -3.37235745     1.35227760
H      2.10372739    -3.37952721    -0.36710725
H      3.00618729    -2.32715021     0.75203612
      17
Molecule      19186 -1624.31704566   CN1C2C=CC1C2O
C      0.00984820     1.48767325    -0.10125182
N      0.02569771     0.02789168    -0.03172206
C     -1.14551966    -0.67537987     0.63076556
C     -0.73032451    -2.12278631     0.39285748
C      0.57114789    -2.10136358     0.70770594
C      0.78700989    -0.63949011     1.09853810
C     -0.45138920    -0.47056760     2.04961051
O     -0.53095952     0.78504294     2.66987520
H      1.00306079     1.81982950    -0.42479228
H     -0.69622097     1.77795323    -0.88831263
H     -0.25191737     2.01802596     0.82033561
H     -2.15763882    -0.34314366     0.39816704
H     -1.36355710    -2.93838771     0.07572898
H      1.30818347    -2.89067046     0.71648994
H      1.78162012    -0.27422794     1.35306291
H     -0.61616300    -1.27927679     2.77474389
H     -1.31415450     0.79552293     3.22880469
      16
Molecule      19187 -1579.81344661   OC1C2C=CC1C2O
O      0.15305240     1.48795162    -0.12107550
C      0.06418519     0.10633702    -0.02677917
C      0.15551163    -0.62331661     1.36894862
C     -1.04201656    -0.02270071     2.09040043
C     -2.01076065    -0.02490012     1.15944250
C     -1.33319539    -0.62711196    -0.06698659
C     -0.58854814    -1.81677361     0.63114919
O      0.16251107    -2.58711706    -0.26922261
H     -0.47129882     1.85104146     0.52176322
H      0.76292610    -0.31193132    -0.75037937
H      1.09481489    -0.75746906     1.90556244
H     -1.08499994     0.28472914     3.12602953
H     -3.04354673     0.28414600     1.23779410
H     -1.90261422    -0.76679264    -0.98464902
H     -1.21481790    -2.43415906     1.28644841
H      0.63800968    -3.25835368     0.23007010
      18
Molecule      19188 -1790.61082001   CC1C2CCC1C2=O
C     -0.15502028     1.60897638    -0.01077955
C      0.02500001     0.09763234     0.01862203
C      1.16321159    -0.59892840    -0.81713738
C      2.44942064     0.05421281    -0.26090328
C      2.11689320     0.04444428     1.27521880
C      0.71750428    -0.61199684     1.24176996
C      0.97087198    -1.72866072     0.21179131
O      0.89728790    -2.92121180     0.18829293
H      0.77000692     2.15339674     0.19319435
H     -0.51962096     1.93164224    -0.99164058
H     -0.89386902     1.92065068     0.73493793
H     -0.93245893    -0.38968089    -0.19173836
H      1.08581067    -0.76533366    -1.88989374
H      3.33947761    -0.53306518    -0.50027789
H      2.60306256     1.06282610    -0.65210611
H      2.82980637    -0.54806227     1.85408722
H      2.09238015     1.04781849     1.70717425
H      0.20382758    -0.79119920     2.18437800
      16
Molecule      19189 -1595.79862283   CC1C2COC1C2=O
C     -0.10569999     1.59900954     0.04284209
C      0.02175786     0.08389125    -0.00562168
C      0.87434147    -0.62026624    -1.13469047
C      2.25567744     0.00625772    -0.89412221
O      2.30801192     0.00500022     0.56047455
C      1.06381107    -0.61553750     0.92482894
C      0.96521613    -1.76828476    -0.09926824
O      0.84918149    -2.95483704    -0.10042295
H      0.86934517     2.07998467     0.14284268
H     -0.59422852     1.98255083    -0.85859802
H     -0.71268210     1.89899075     0.90285644
H     -0.95553035    -0.40215512     0.07554348
H      0.52915240    -0.75887155    -2.15638747
H      3.07497301    -0.59776158    -1.29990673
H      2.35196350     1.03173489    -1.26597575
H      0.97959960    -0.70807039     2.00439960
      17
Molecule      19190 -1661.13741878   CN1C2CCC1C2=O
C      0.03033166     1.46665508    -0.14132719
N      0.00315057     0.01257598     0.02730501
C     -1.24902098    -0.54176678     0.67626784
C     -0.95750181    -2.04747732     0.62546779
C      0.54973858    -2.02478663     1.06406535
C      0.72659188    -0.51202411     1.25115485
C     -0.56577421    -0.08650424     1.98755352
O     -0.84400559     0.62671326     2.90679890
H      1.03688263     1.76317014    -0.44995411
H     -0.66132361     1.73760361    -0.94414479
H     -0.24062508     2.03909266     0.76016091
H     -2.21218649    -0.16213487     0.33998924
H     -1.59547798    -2.61452517     1.30796987
H     -1.08495541    -2.44083747    -0.38495257
H      0.73747202    -2.57940087     1.98684674
H      1.21019155    -2.40628898     0.28292307
H      1.70886285    -0.10310474     1.48098107
      16
Molecule      19191 -1603.91922286   OC1C2CCC1C2=O
O      0.16323038     1.44205462    -0.13768749
C      0.03701006     0.05533512    -0.02267250
C      0.19265447    -0.65340036     1.37405721
C     -0.90668215     0.04904090     2.20441239
C     -2.07791888     0.06829829     1.15094956
C     -1.38099279    -0.62754922    -0.04133550
C     -0.64467697    -1.75636971     0.70212716
O     -0.64150078    -2.95092742     0.67678505
H     -0.40852094     1.87169201     0.50614096
H      0.70389377    -0.37473974    -0.77198097
H      1.15764430    -0.84309869     1.83812994
H     -1.16338966    -0.51021074     3.10655794
H     -0.60065831     1.05152652     2.51986608
H     -2.95800125    -0.48067877     1.49242535
H     -2.40556795     1.08120563     0.89639060
H     -1.94758483    -0.79207584    -0.95482244
      14
Molecule      19192 -1409.68245186   OC1C2COC1C2=O
O      0.08517288     1.43872782     0.09352351
C      0.02305751     0.04960725     0.04763704
C     -1.38456883    -0.66144494    -0.15490009
C     -1.83304923     0.04077499    -1.44348747
O     -0.57231784     0.07909858    -2.19089496
C      0.33505855    -0.62893761    -1.32197806
C     -0.53577250    -1.78401285    -0.78356596
O     -0.49212059    -2.97485695    -0.74236897
H     -0.01802498     1.75036492    -0.81596196
H      0.57737956    -0.36621793     0.89092420
H     -2.10869162    -0.81943084     0.63929986
H     -2.58370095    -0.51716157    -2.01144365
H     -2.18655484     1.06279571    -1.27514908
H      1.31812450    -0.71629436    -1.77613528
      22
Molecule      19193 -2092.14857266   CC1C2CCC1C2C
C     -0.22835730     1.61953810     0.80784755
C     -0.06199745     0.13476054     0.51415737
C      0.95231739    -0.39373198    -0.55085874
C      2.29682718     0.17376257    -0.05334194
C      2.14853547    -0.14508905     1.47479222
C      0.75820664    -0.81114208     1.44953430
C      0.90832090    -1.75950075     0.21304655
C     -0.21960684    -2.73568751    -0.10009957
H      0.71876831     2.12843661     1.00588822
H     -0.70444183     2.12909196    -0.03782157
H     -0.87129476     1.77006501     1.68273721
H     -1.04955244    -0.29294064     0.32908024
H      0.74515901    -0.32823812    -1.62124171
H      3.14902636    -0.33996711    -0.50775568
H      2.41062916     1.24226086    -0.25567962
H      2.92150101    -0.82919166     1.83698093
H      2.18189632     0.75048574     2.10122150
H      0.35494917    -1.16733065     2.40002701
H      1.85805715    -2.30867965     0.19060771
H     -1.21057028    -2.27384501    -0.09961876
H     -0.07052475    -3.18962809    -1.08632627
H     -0.23717109    -3.54897064     0.63419634
      20
Molecule      19194 -1905.26056505   CC1C2CCC1C2O
C     -0.16655890     1.61438878    -0.04709901
C      0.03023224     0.10544985    -0.01693874
C      1.17769802    -0.60430597    -0.81131392
C      2.44803290     0.05674645    -0.24645189
C      2.08317209     0.03937007     1.28003908
C      0.69809038    -0.62705186     1.19509473
C      1.00164877    -1.79025407     0.19381440
O     -0.00641438    -2.73770249    -0.05789678
H      0.74839159     2.16778066     0.17972333
H     -0.51156029     1.93954043    -1.03508521
H     -0.92541154     1.91997946     0.68201095
H     -0.93300759    -0.36190745    -0.25250101
H      1.12210682    -0.76215962    -1.88969552
H      3.34456074    -0.52926643    -0.46827461
H      2.61115244     1.06618214    -0.63264545
H      2.78544874    -0.55601993     1.87054724
H      2.04902044     1.03937123     1.71997531
H      0.16170367    -0.80773333     2.12813208
H      1.90041761    -2.37882608     0.40198121
H     -0.83172926    -2.28185905    -0.24943793
      20
Molecule      19195 -1901.33988589   CC1C2COC1C2C
C      0.12633689     1.59682712     0.92886363
C      0.10408200     0.12442988     0.55175475
C      0.74798481    -0.40544087    -0.78103453
C      2.18356823     0.10431533    -0.62209165
O      2.41569552    -0.22290449     0.77130718
C      1.16713652    -0.84269772     1.13750075
C      0.89749181    -1.79415640    -0.06152592
C     -0.29984575    -2.73491101    -0.03231777
H      1.14744553     1.97720919     1.00735889
H     -0.41436272     2.20356806     0.19371473
H     -0.35748189     1.75092474     1.89958860
H     -0.90243295    -0.28021204     0.66446615
H      0.26937166    -0.28986595    -1.75414201
H      2.90328368    -0.42450490    -1.25793301
H      2.29821437     1.18246713    -0.78030499
H      1.21014507    -1.15775754     2.18017256
H      1.79192038    -2.35421116    -0.35511057
H     -1.23565006    -2.24483592     0.24812978
H     -0.45053909    -3.18816654    -1.01833735
H     -0.12952348    -3.55070044     0.67893942
      18
Molecule      19196 -1714.93066801   CC1C2COC1C2O
C     -0.09500990     1.63422953     0.04234892
C      0.01085359     0.11996409     0.00311088
C      0.84591442    -0.63053230    -1.10011452
C      2.23003211    -0.01390807    -0.89426767
O      2.30124121    -0.02708038     0.55680531
C      1.03663628    -0.61210325     0.90782625
C      0.94972571    -1.80960085    -0.08662360
O     -0.22196693    -2.58929125    -0.06552452
H      0.88570541     2.10847655     0.13065208
H     -0.58587019     2.02071375    -0.85781585
H     -0.69247601     1.95382959     0.90316091
H     -0.96677967    -0.35526531     0.08464632
H      0.48865304    -0.77501860    -2.11911080
H      3.04412401    -0.61700065    -1.31238892
H      2.32161206     1.01145840    -1.26853718
H      0.95884586    -0.70020263     1.99190202
H      1.85574048    -2.42752296    -0.14550908
H     -0.19340860    -3.14797815     0.71772957
      19
Molecule      19197 -1771.73094261   CN1C2CCC1C2O
C      0.00785572     1.46902357    -0.09870866
N      0.01348198     0.01276861    -0.01788013
C     -1.16877904    -0.66808631     0.62244290
C     -0.83845158    -2.13362318     0.27514470
C      0.68558648    -2.10670736     0.66384095
C      0.75939857    -0.63643995     1.12179646
C     -0.49640894    -0.53430200     2.02585613
O     -0.59628960     0.70443212     2.68876965
H      0.99785907     1.79885940    -0.43418659
H     -0.70952097     1.76738175    -0.87230115
H     -0.23648685     1.99662813     0.83054566
H     -2.16801698    -0.28618891     0.40324658
H     -1.41735879    -2.85185554     0.86259128
H     -0.99630587    -2.33727077    -0.78481311
H      0.93859752    -2.81414553     1.45808887
H      1.33708876    -2.28789126    -0.19189061
H      1.72171330    -0.21829966     1.41836013
H     -0.66756731    -1.36502939     2.72991355
H     -1.50371704     0.80678172     2.99373699
      18
Molecule      19198 -1722.16836222   OC1C2CCC1C2O
O     -0.02831604     1.51359751    -0.00940300
C      0.02968655     0.10802461     0.02838322
C      0.15280364    -0.62993933     1.40279423
C     -0.96686272     0.03268463     2.22313635
C     -2.10154168     0.04114320     1.13958735
C     -1.33870954    -0.61604537    -0.02590110
C     -0.62461178    -1.78812406     0.69973672
O      0.12022955    -2.58547386    -0.19721269
H      0.87036179     1.85390584    -0.04330799
H      0.72620369    -0.29404073    -0.71027421
H      1.11530799    -0.80189489     1.88982329
H     -1.23213554    -0.55056123     3.10976966
H     -0.69659268     1.04136399     2.54149548
H     -2.97570208    -0.54409274     1.43866190
H     -2.42943860     1.05185257     0.89223437
H     -1.86789185    -0.77512668    -0.96508804
H     -1.25775125    -2.40644558     1.35135920
H      0.73545692    -3.11514256     0.31959449
      16
Molecule      19199 -1531.00074004   OC1C2COC1C2O
O      0.09858937     1.47608414     0.08674142
C      0.03897657     0.08395408     0.04633501
C     -1.34281611    -0.65760405    -0.15063236
C     -1.82550303     0.02461088    -1.42675952
O     -0.58083222     0.04751607    -2.19337472
C      0.33123292    -0.61994129    -1.29916675
C     -0.51181085    -1.81606346    -0.77205379
O      0.08285136    -2.61977190     0.21798525
H     -0.06234897     1.78413585    -0.81450609
H      0.59502086    -0.32406219     0.88710806
H     -2.05394969    -0.82051759     0.65684946
H     -2.58634695    -0.53863780    -1.97647601
H     -2.18164759     1.04738549    -1.26364565
H      1.31313089    -0.70087614    -1.76514928
H     -1.00965892    -2.40702246    -1.55155719
H      0.75008422    -3.17083441    -0.20371009
      18
Molecule      19200 -1846.33742591   C1CC2C=CC1C=C2
C     -0.02624443     1.52723592     0.01081571
C      1.42662824     2.06563723    -0.00070310
C      2.41885206     0.84151868    -0.01696349
C      2.07581713     0.02637414     1.21893417
C      0.82723585    -0.43632985     1.22882546
C      0.01867791    -0.04793061     0.00205929
C      0.80279554    -0.42327569    -1.24447539
C      2.05138081     0.03941778    -1.25436983
H     -0.56457763     1.86710096     0.89995883
H     -0.58200966     1.87640738    -0.86387882
H      1.60840625     2.68812280    -0.88124570
H      1.62583680     2.67882054     0.88259124
H      3.45566964     1.18038280    -0.02541926
H      2.79419973    -0.10734364     2.01960447
H      0.38070135    -1.00175305     2.03872157
H     -0.98858800    -0.46655554     0.00980365
H      0.34028504    -0.98016442    -2.05131297
H      2.75378985    -0.08577376    -2.07044288
      16
Molecule      19201 -1653.31488574   C1OC2C=CC1C=C2
C      0.00998171     1.52318317     0.01038030
O      1.33443521     2.02258899    -0.00020895
C      2.32812944     0.94094678    -0.01565955
C      2.07351341     0.10271208     1.22205241
C      0.84550281    -0.41288857     1.23452964
C      0.03623606    -0.05310787     0.00197649
C      0.82081235    -0.40004525    -1.25006758
C      2.04889629     0.11548936    -1.25664647
H     -0.50668582     1.88042416     0.91030000
H     -0.52444057     1.88964592    -0.87535115
H      3.29559386     1.44028963    -0.02269260
H      2.80506835     0.01706104     2.01595890
H      0.40772995    -0.97221429     2.05268664
H     -0.97626383    -0.45698734     0.00994951
H      0.36680997    -0.95092759    -2.06510244
H      2.76453305     0.03809945    -2.06576387
      20
Molecule      19202 -1982.99267302   C1CC2CCC1C=C2
C     -0.03345872     1.53542972     0.01022123
C      1.42382761     2.07537116    -0.00222058
C      2.41300547     0.87798679    -0.03299582
C      2.18483868     0.04750474     1.25989342
C      0.72783312    -0.49322582     1.27089884
C     -0.00428791    -0.01759382    -0.01398130
C      0.81083273    -0.45423149    -1.20831962
C      2.06276974     0.00933261    -1.21802263
H     -0.56755462     1.87218412     0.90586784
H     -0.59290753     1.90623922    -0.85315308
H      1.59404291     2.71523814    -0.87255919
H      1.62263127     2.68486938     0.88651210
H      3.44416471     1.23796863    -0.07624295
H      2.90496849    -0.77446335     1.30087695
H      2.37322115     0.68144277     2.13366632
H      0.71886081    -1.58582902     1.31595478
H      0.18346236    -0.13244038     2.15087074
H     -1.02166354    -0.41627773    -0.04128334
H      0.39134051    -1.09146292    -1.97995669
H      2.78551994    -0.20492203    -1.99852773
      18
Molecule      19203 -1792.65461835   C1CC2OCC1C=C2
C     -0.02885907     1.54538201     0.01483131
C      1.43320733     2.07074946    -0.00915240
C      2.37109868     0.84444273    -0.05469408
O      2.14559932     0.07918035     1.14858097
C      0.82807046    -0.46081872     1.21240150
C      0.00539910    -0.00796956    -0.01556383
C      0.77167427    -0.44335066    -1.24037775
C      2.02733120     0.00759357    -1.26298864
H     -0.54588390     1.87737379     0.92142052
H     -0.60034001     1.91963263    -0.83855089
H      1.61678464     2.71782508    -0.87212475
H      1.65981503     2.64748324     0.89235308
H      3.42202517     1.13546806    -0.01785569
H      0.88956170    -1.55680067     1.25418971
H      0.34926319    -0.10974006     2.13803543
H     -1.00228293    -0.42717479     0.03102224
H      0.32891323    -1.07747589    -2.00076381
H      2.74988874    -0.19638953    -2.04500803
      16
Molecule      19204 -1600.39575720   C1OC2COC1C=C2
C     -0.00801935     1.53875663     0.01657254
O      1.33249868     2.03302511     0.02961425
C      2.28998162     0.95575674     0.02192827
C      2.02075294     0.10788915     1.27827198
O      0.69442623    -0.41850528     1.20597252
C      0.02800371    -0.00011890    -0.00157439
C      0.83227339    -0.43242876    -1.20329120
C      2.06306552     0.08109341    -1.18692964
H     -0.52188715     1.88075181     0.92405016
H     -0.53683446     1.93235724    -0.86172899
H      3.27470777     1.42307844     0.05625009
H      2.74036240    -0.71762327     1.35995551
H      2.10358551     0.74164555     2.17047580
H     -0.97510044    -0.42583836     0.04083452
H      0.42576151    -1.07733981    -1.97352485
H      2.83204191    -0.09451966    -1.93006978
      16
Molecule      19205 -1605.35496453   C1OC2OCC1C=C2
C      0.00285856     1.53690995     0.00986950
O      1.34844347     2.02267580     0.00424822
C      2.27993143     0.94853924    -0.03491574
O      2.14761246     0.15791384     1.13998837
C      0.85019462    -0.44023265     1.21423007
C      0.01805123    -0.00862926    -0.01491808
C      0.78933477    -0.42607648    -1.24291410
C      2.01690116     0.09323206    -1.25408189
H     -0.49077517     1.89622300     0.92263380
H     -0.53027890     1.94201932    -0.85937092
H      3.27184498     1.39683235     0.00316908
H      0.95817842    -1.53132267     1.25647217
H      0.36478606    -0.09992573     2.13861833
H     -0.99500103    -0.41226379     0.03519731
H      0.37032452    -1.07091600    -2.00672432
H      2.76756076    -0.05231822    -2.02120188
      22
Molecule      19206 -2117.08391643   C1CC2CCC1CC2
C     -0.03431011     1.52851108     0.01058254
C      1.42677268     2.06760197    -0.00048273
C      2.41561451     0.88637912    -0.01628444
C      2.19186894     0.01960856     1.23750864
C      0.73063778    -0.51954369     1.24856465
C     -0.01912241    -0.01195545     0.00214178
C      0.70656518    -0.50593150    -1.26376602
C      2.16786381     0.03323704    -1.27482530
H     -0.57293547     1.88620787     0.89511880
H     -0.58963531     1.89566889    -0.85962809
H      1.59890726     2.70315733    -0.87620888
H      1.61574248     2.69376658     0.87853778
H      3.44325734     1.26559792    -0.02408134
H      2.91057297    -0.80737745     1.24652877
H      2.39268092     0.61352040     2.13610496
H      0.72147288    -1.61509282     1.26307813
H      0.20420396    -0.19397818     2.15267032
H     -1.04679853    -0.39108534     0.00989924
H      0.69717721    -1.60126474    -1.28952586
H      0.16293451    -0.17075936    -2.15406774
H      2.35161813     0.63679472    -2.17062870
H      2.88605161    -0.79364584    -1.30609737
      20
Molecule      19207 -1928.34036332   C1CC2CCC1CO2
C     -0.03600924     1.53550612     0.00846296
C      1.42942524     2.05792670    -0.00758128
C      2.37658238     0.84943764     0.01140388
C      2.16230955     0.00621358     1.27670630
C      0.69298419    -0.50548805     1.28422989
C     -0.00570171    -0.00456419     0.00612178
C      0.80931560    -0.47051900    -1.20520649
O      2.14597563     0.04183526    -1.14665606
H     -0.57575014     1.89450296     0.89118429
H     -0.58578282     1.89853653    -0.86608391
H      1.62689956     2.64489331    -0.90913078
H      1.63642756     2.70563312     0.85108223
H      3.41863902     1.17096424    -0.06963753
H      2.86857003    -0.82888639     1.26638668
H      2.38525069     0.60647965     2.16535623
H      0.66449885    -1.59947920     1.31967029
H      0.15250049    -0.14753378     2.16691984
H     -1.02023602    -0.41041735    -0.06343767
H      0.85669655    -1.56882076    -1.24190533
H      0.34357635    -0.12825932    -2.14109185
      18
Molecule      19208 -1738.39136453   C1CC2COC1CO2
C     -0.03687910     1.55027749    -0.00853049
C      1.43158763     2.06099932     0.01792565
C      2.34506430     0.82748093     0.02146744
C      2.03165812    -0.05137284     1.23319204
O      0.64831021    -0.42462077     1.21035686
C      0.01181913     0.01625320     0.00878953
C      0.80846499    -0.49487584    -1.19250702
O      2.12495256     0.07080657    -1.17108838
H     -0.59784097     1.89702255     0.86326328
H     -0.56783085     1.89904363    -0.90030010
H      1.66058651     2.66917408    -0.86105143
H      1.62752245     2.67584602     0.90245681
H      3.40263538     1.10362190     0.01266507
H      2.65313214    -0.95661581     1.20852990
H      2.23947455     0.48377750     2.16974736
H     -0.98905791    -0.42297373     0.01885004
H      0.88229542    -1.59000093    -1.15287220
H      0.31788955    -0.21662117    -2.13518911
      18
Molecule      19209 -1742.98222380   C1CC2OCC1CO2
C     -0.03453891     1.54201144     0.01100765
C      1.43727847     2.04107079    -0.00101420
C      2.34355742     0.80464628    -0.01664941
O      2.13899769     0.02923356     1.14849467
C      0.79683991    -0.47024479     1.22548191
C      0.00394716     0.00368195     0.00238904
C      0.77224632    -0.45704245    -1.24127073
O      2.11573542     0.04169819    -1.18569784
H     -0.56678345     1.89899535     0.89813677
H     -0.58435016     1.90841723    -0.86144502
H      1.65209683     2.65067161    -0.88298842
H      1.66971361     2.64125958     0.88294589
H      3.40451426     1.06079717    -0.02585468
H      0.83907016    -1.56702583     1.26586834
H      0.33594204    -0.11474684     2.15750069
H     -1.00169632    -0.42704256     0.01011060
H      0.81352751    -1.55332356    -1.29424048
H      0.29290929    -0.09161966    -2.16005697
      17
Molecule      19210 -1616.01070282   C1NC2COC1OC2
C     -0.01434354     1.53482405     0.06231087
N      1.37861000     2.04218990     0.00528843
C      2.30161128     0.89902503    -0.02452817
C      2.02577969     0.06676251     1.23026139
O      0.71400629    -0.50711949     1.12473812
C      0.03198120     0.00285017    -0.00124240
O      0.65194549    -0.40774602    -1.20456695
C      2.02427793     0.00637083    -1.24356222
H     -0.50060487     1.84417832     0.99637212
H     -0.61349126     1.91405658    -0.77179666
H      1.50796587     2.59872956    -0.83214359
H      3.33482155     1.25803897    -0.02687547
H      2.74956817    -0.75125095     1.32511830
H      2.08323732     0.69840145     2.12548714
H     -0.96207236    -0.44735275     0.00482418
H      2.19872818     0.55588552    -2.17857515
H      2.67077677    -0.88338903    -1.24677081
      16
Molecule      19211 -1551.64956662   C1OC2COC1CO2
C      0.00157714     1.53441584     0.01965541
O      1.35669390     2.00893808     0.00787428
C      2.25982914     0.92382526     0.02660100
C      2.00270101     0.06037959     1.26387893
O      0.66543656    -0.45478971     1.19468935
C      0.02639928     0.00547502     0.00588257
C      0.83546138    -0.46600401    -1.20308120
O      2.13801533     0.13461402    -1.13777348
H     -0.50358956     1.89781731     0.92286043
H     -0.52115700     1.93090542    -0.86051346
H      3.26503134     1.34817067     0.01789692
H      2.71402121    -0.77411090     1.29676261
H      2.11545976     0.66176350     2.17440362
H     -0.98273059    -0.41301630     0.00233642
H      0.93699428    -1.55803827    -1.18949960
H      0.35389704    -0.16825339    -2.14360897
      20
Molecule      19212 -1925.74812171   C1CC23CCC12CC3
C      0.03406868     1.51337454    -0.33152813
C      1.46752446     1.61246251     0.31303869
C      1.40828334     0.09292621     0.63456558
C      0.84696575    -0.39040993     2.00092488
C     -0.58645418    -0.48951889     1.35634700
C      0.00748259    -0.00390915     0.00466098
C      0.52581893    -1.03849534    -1.03291114
C      1.95935095    -0.93939912    -0.38828683
H     -0.73629493     2.10742409     0.16944014
H     -0.00614561     1.74692277    -1.39975270
H      2.26313159     1.90376102    -0.37936345
H      1.53238059     2.26426646     1.18954860
H      1.25762895    -1.34081184     2.35502009
H      0.93472978     0.33543172     2.81501354
H     -1.01120406    -1.49769163     1.33474172
H     -1.33388401     0.17855287     1.79488703
H      0.06033020    -2.02655826    -0.96709217
H      0.46769034    -0.71049812    -2.07519040
H      2.73658903    -0.55363880    -1.05491876
H      2.32933311    -1.86970913     0.05320633
      18
Molecule      19213 -1736.85898640   C1CC23CCC12CO3
C     -0.03575090     1.53493501    -0.31254926
C      1.43636936     1.65045453     0.24993071
C      1.37626768     0.13502416     0.57087198
C      0.93745399    -0.44833180     1.93845545
C     -0.53105927    -0.54864847     1.36376269
C     -0.02154513     0.01074358     0.00337790
C      0.63336118    -0.95505558    -1.00356070
O      1.95253927    -0.77456018    -0.38944328
H     -0.77788911     2.09897289     0.25814645
H     -0.15303384     1.79172575    -1.36884993
H      2.19424604     1.89792792    -0.49598533
H      1.55780732     2.31456914     1.10988590
H      1.40853314    -1.40729772     2.16313269
H      1.05858951     0.21445050     2.79948043
H     -0.94937727    -1.55813812     1.32623271
H     -1.25322672     0.09936106     1.86691219
H      0.30595557    -2.00124868    -0.95153756
H      0.63128267    -0.63268501    -2.05260467
      16
Molecule      19214 -1544.67354386   C1CC23COC12CO3
C     -0.00911652     1.58591286    -0.23946359
C      1.51142658     1.64409113     0.20309891
C      1.41980200     0.13082584     0.53988278
C      0.85211428    -0.40086003     1.87228552
O     -0.50165878    -0.43790025     1.29273748
C      0.01848828     0.05913628     0.04334704
C      0.55322482    -0.97388680    -0.97015010
O      1.90912333    -0.83594283    -0.41116797
H     -0.68906030     2.11489870     0.43010417
H     -0.21777088     1.88504325    -1.26912283
H      2.20665722     1.84103188    -0.61442129
H      1.74047727     2.31348494     1.03536177
H      1.20260831    -1.39778980     2.15733061
H      0.89998288     0.27586341     2.73319808
H      0.16038446    -1.98782381    -0.84535472
H      0.52565795    -0.68655081    -2.02754988
      13
Molecule      19215 -1344.19305364   N=C1C(C#N)C2CN12
N     -0.16439231     1.24970398    -0.00117624
C     -0.03372197     0.00675639     0.01079178
C      1.11711704    -1.03981293     0.08159524
C      2.02374995    -1.02163016     1.21678863
N      2.72443692    -0.98477385     2.13566335
C     -0.01765620    -2.07180251     0.04012372
C     -1.02535246    -1.81532964     1.07700335
N     -1.07041183    -0.98413296    -0.16424119
H      0.72802993     1.72756336     0.12836252
H      1.68606101    -1.02204844    -0.85296592
H     -0.00642823    -2.95642253    -0.58361800
H     -1.86576862    -2.49741517     1.14200896
H     -0.74305532    -1.34025722     2.01244194
      13
Molecule      19216 -1376.22239196   O=C1C(C#C)C2CN12
O      0.10328573     0.01159268    -0.01736208
C      0.03845497     1.19472842     0.03041814
C     -1.12306046     2.23933728     0.15075719
C     -1.99834987     2.21469433     1.30125180
C     -2.70338761     2.18086953     2.27416821
C      0.01218870     3.27146931     0.07225102
C      1.03110495     3.02666414     1.09508270
N      1.07467488     2.19067950    -0.15331637
H     -1.69598595     2.20808069    -0.78336830
H     -3.33313243     2.15010872     3.12896122
H     -0.00217521     4.15001359    -0.55987782
H      1.87728447     3.70185020     1.15637720
H      0.75431712     2.54798287     2.03031796
      12
Molecule      19217 -1291.92841748   O=C1C(C#N)C2CN12
O      0.09437638     0.00771502    -0.01498541
C      0.03899952     1.18879170     0.03558424
C     -1.12755868     2.23767817     0.13394790
C     -2.00777323     2.22431374     1.28671274
N     -2.68061363     2.20986201     2.22661485
C      0.00499734     3.26885046     0.07335061
C      1.00904081     3.02624598     1.11159253
N      1.07057402     2.18674900    -0.13326438
H     -1.70849131     2.19827024    -0.79242471
H     -0.00535321     4.14406809    -0.56265913
H      1.85151550     3.70504941     1.17894699
H      0.72569166     2.55064694     2.04652103
      14
Molecule      19218 -1498.55285290   O=C1C2CC2C1C#C
O     -0.07532825     0.02430885    -0.12431564
C     -0.10105115     1.20854006     0.02327210
C     -1.16078687     2.25601810    -0.05402100
C     -1.00811737     3.21871959     1.12347755
C     -0.06382290     3.35051845    -0.01093868
C      1.05318563     2.29001696     0.11368813
C      1.92832525     2.31814241     1.26460076
C      2.63193896     2.32654360     2.23988590
H     -2.08126202     2.19880960    -0.62078507
H     -1.80203125     3.95566652     1.18083887
H     -0.65792279     2.85691408     2.08495930
H     -0.00186491     4.22651119    -0.64191212
H      1.62941611     2.20308758    -0.81516104
H      3.26102708     2.33322283     3.09532165
      13
Molecule      19219 -1415.42855607   O=C1C2CC2C1C#N
O     -0.06480870     0.02330730    -0.12181747
C     -0.09944986     1.20426163     0.02808905
C     -1.15544488     2.25311059    -0.04023654
C     -0.99136913     3.21888972     1.13201935
C     -0.05730395     3.34946700    -0.01167579
C      1.05802543     2.29264823     0.10200505
C      1.92915510     2.33293693     1.26151992
N      2.59486051     2.35832589     2.20689505
H     -2.07951105     2.19362411    -0.60010659
H     -1.78315940     3.95759164     1.19159580
H     -0.63807208     2.86115068     2.09400650
H      0.00173276     4.22233876    -0.64646334
H      1.65002970     2.19842837    -0.81369582
      13
Molecule      19220 -1369.96800508   O=C1C2CN2C1C#C
O     -0.09545579     0.02134920    -0.07336652
C     -0.10667142     1.20629671     0.05850737
C     -1.13344448     2.28166086    -0.07656895
C     -0.94905808     3.28143218     1.01983597
N     -0.04635891     3.36125747    -0.11883668
C      1.01753870     2.30061765     0.13046103
C      1.84146619     2.44335150     1.30591464
C      2.51230360     2.54431211     2.29885219
H     -1.99790514     2.27752760    -0.72992411
H     -1.67884072     4.08438524     1.05307282
H     -0.56140498     2.97008063     1.98577976
H      1.62837122     2.21085735    -0.77444381
H      3.11539777     2.63465074     3.16866421
      12
Molecule      19221 -1285.10801706   O=C1C2CN2C1C#N
O     -0.07881635     0.02061992    -0.05445588
C     -0.10140166     1.20324003     0.07117046
C     -1.13074788     2.27543324    -0.05643717
C     -0.93431897     3.28507196     1.02798882
N     -0.04430657     3.35917223    -0.12399471
C      1.01983079     2.31024157     0.11228809
C      1.84681992     2.47423287     1.29185973
N      2.47942768     2.59319820     2.25254587
H     -2.00243173     2.26314548    -0.69942409
H     -1.66360506     4.08801124     1.05929612
H     -0.53933190     2.98543462     1.99499750
H      1.64201959     2.21280206    -0.78219949
      13
Molecule      19222 -1367.51632559   O=C1C2NC2C1C#C
O     -0.09395546     0.00816417    -0.09386491
C     -0.10289331     1.19312914     0.01786046
C     -1.14315698     2.27711137    -0.12337670
N     -0.97102791     3.13166169     1.10530071
C     -0.07192127     3.32721968    -0.02739386
C      1.05169687     2.27944367     0.12509560
C      1.92320908     2.32182553     1.27505949
C      2.65456634     2.34400091     2.22844386
H     -2.08174146     2.26042683    -0.66153409
H     -1.70490222     3.83881128     1.05593227
H     -0.00710552     4.26208066    -0.56781218
H      1.62633329     2.19226415    -0.80603202
H      3.29066055     2.36312952     3.07844754
      12
Molecule      19223 -1284.30480494   O=C1C2NC2C1C#N
O     -0.07769126     0.00720051    -0.10092491
C     -0.09655219     1.18819225     0.02212631
C     -1.13676817     2.27199396    -0.09445979
N     -0.92908146     3.13459919     1.11848235
C     -0.06232272     3.32491021    -0.03784064
C      1.06185762     2.28189456     0.10191049
C      1.92814667     2.34439698     1.26178330
N      2.62619218     2.38961391     2.18191407
H     -2.08772512     2.24989717    -0.60945835
H     -1.66395029     3.84137854     1.09450836
H     -0.00838113     4.25254597    -0.59063202
H      1.65510722     2.18362584    -0.81350147
      12
Molecule      19224 -1303.40744819   O=C1C2OC2C1C#C
O     -0.09279050    -0.00241125    -0.08919691
C     -0.09375276     1.18206854     0.00893444
C     -1.14089912     2.28148326    -0.11070965
O     -0.94863925     3.09832900     1.06515663
C     -0.07347019     3.30958600    -0.02545950
C      1.06278966     2.27078652     0.10362766
C      1.92308713     2.32233629     1.26093645
C      2.63651865     2.35377181     2.22741494
H     -2.11767836     2.28895483    -0.57795842
H     -0.04020426     4.28921316    -0.48537147
H      1.64113408     2.18718138    -0.82596818
H      3.26067102     2.38056890     3.08622706
      14
Molecule      19225 -1423.14378499   N=C1C2CC2N1C=O
N     -0.11743395     1.28818046     0.02222911
C     -0.07644658     0.03434167     0.04979529
C     -1.11172007    -1.06034650     0.02299112
C     -0.78218203    -2.04659142    -1.09330385
C      0.03606426    -2.05766997     0.15895067
N      0.97748545    -0.93376032     0.15136311
C      2.31345566    -0.84674688    -0.12345104
O      2.90637774     0.19863518    -0.27328301
H      0.82630057     1.67764556     0.05411523
H     -2.06827029    -1.04292399     0.52305886
H     -1.49902787    -2.85525919    -1.19900234
H     -0.34477126    -1.69614153    -2.02290853
H      0.15185802    -2.88296016     0.84780550
H      2.79983948    -1.84162059    -0.16113393
      14
Molecule      19226 -1421.42252652   N=CN1C2CC2C1=O
N      0.02986748     1.24255747     0.19377348
C     -0.05191492    -0.01409945     0.04075936
N     -1.24707203    -0.66483023    -0.21856390
C     -1.52163300    -2.10302012    -0.14558144
C     -2.12936584    -2.44952290     1.17528477
C     -2.98947528    -1.80240759     0.08783761
C     -2.62226020    -0.32869335    -0.02486960
O     -3.20031194     0.71199526     0.00295937
H      0.99849081     1.51140536     0.35721234
H      0.78517733    -0.72516298     0.06716934
H     -1.08170192    -2.79203542    -0.85360645
H     -2.34741746    -3.49904460     1.35135885
H     -1.85357204    -1.88366847     2.05974244
H     -3.86458545    -2.27881209    -0.32807785
      13
Molecule      19227 -1351.50793152   O=CC1C2CN2C1=O
O     -0.52056641     0.69690553    -0.72330579
C      0.20650818     0.94141091     0.20540930
C      1.34780410     1.92480409     0.15372484
C      1.57287403     2.78513818    -1.08220916
C      0.47695323     3.73551738    -1.28308341
N      1.51979012     4.09047545    -0.26345756
C      1.20580581     3.29386375     0.90019689
O      1.02755479     3.62013087     2.02742755
H      0.06929874     0.45900680     1.19707386
H      2.25830366     1.44458586     0.53100679
H      2.37264266     2.64428685    -1.79729670
H      0.52130197     4.39501023    -2.14264972
H     -0.52547385     3.49390036    -0.94484863
      13
Molecule      19228 -1369.11710224   O=CN1C2CC2C1=O
O     -0.13666431     0.06603287     0.25991816
C     -0.00846150     1.25235094     0.10997654
N      1.17887342     1.89675212    -0.18372706
C      1.49082095     3.33215092    -0.15738346
C      2.19065179     3.67671782     1.11491120
C      2.96644983     2.99558811    -0.01497340
C      2.56617772     1.53234910    -0.09184489
O      3.11827459     0.47965790    -0.11566222
H     -0.84659337     1.97769259     0.16648133
H      1.02146370     4.01897802    -0.84756272
H      2.44812328     4.72155063     1.26100955
H      1.95702641     3.13007735     2.02305442
H      3.82617058     3.44664224    -0.48730935
      16
Molecule      19229 -1589.21228344   CC1C(C#N)C2CN12
C     -0.23533304     1.58290168     0.07766857
C      0.03402060     0.09224016     0.03677175
C      1.10024665    -0.51522362    -0.95512375
C      1.88775635     0.38350321    -1.78542375
N      2.50451410     1.12561421    -2.42316762
C      1.77420196    -1.08764251     0.29904394
C      2.10383428    -0.02294041     1.26041372
N      0.71796831    -0.52912563     1.22892436
H      0.67807250     2.17964917     0.13628078
H     -0.77366312     1.89416839    -0.82303809
H     -0.85783493     1.81697656     0.94694679
H     -0.90783200    -0.44514843    -0.09634443
H      0.65546595    -1.28718428    -1.58582062
H      2.13824999    -2.10563976     0.37977177
H      2.62784503    -0.31581472     2.16423529
H      2.33557557     0.97799784     0.90833453
      18
Molecule      19230 -1797.73493501   CC1C2CC2C1C#C
C     -0.18712691     1.57870810    -0.11541876
C      0.03417816     0.07466249    -0.06386453
C      0.71220228    -0.63033822    -1.24676633
C      2.15720666    -0.23192463    -1.37665603
C      1.77374551    -1.23405442    -0.32944995
C      1.15475621    -0.52712511     0.89494573
C      1.99633065     0.38587787     1.64616779
C      2.68827815     1.15964272     2.25503433
H      0.73535475     2.11908465    -0.34309177
H     -0.92547644     1.82885981    -0.88523435
H     -0.55875182     1.95299384     0.84400001
H     -0.91006712    -0.42368246     0.17522237
H      0.18164781    -1.10384309    -2.06439339
H      2.66832921    -0.64446993    -2.24062455
H      2.50327017     0.75677290    -1.08871016
H      2.17723223    -2.23872907    -0.30905463
H      0.70065676    -1.24974527     1.57897665
H      3.30340602     1.83269753     2.79898675
      17
Molecule      19231 -1716.26036057   CC1C2CC2C1C#N
C     -0.16347085     1.58647641    -0.08662514
C      0.03945628     0.07919648    -0.05762033
C      0.71638186    -0.61877705    -1.24697615
C      2.16359595    -0.23168689    -1.36592879
C      1.76891564    -1.24485914    -0.33230537
C      1.14620844    -0.55155474     0.89376180
C      2.00056166     0.35840812     1.64523734
N      2.67367875     1.10020597     2.22374327
H      0.76548576     2.12157160    -0.30052720
H     -0.89276011     1.85350978    -0.85874976
H     -0.54047409     1.95099895     0.87426209
H     -0.90875774    -0.41369107     0.17441807
H      0.18265225    -1.07977008    -2.06898133
H      2.67689188    -0.64133383    -2.22957843
H      2.51790930     0.75150101    -1.06896698
H      2.16411977    -2.25222155    -0.31784911
H      0.69605088    -1.26293151     1.58967927
      17
Molecule      19232 -1670.73705863   CC1C2CN2C1C#C
C     -0.14755074     1.59767817    -0.13161242
C      0.04961243     0.09134654    -0.05039312
C      0.75041203    -0.64267318    -1.19187357
C      2.19057897    -0.33345739    -1.26500673
N      1.74844283    -1.32739976    -0.26863828
C      1.15513178    -0.53006320     0.88434381
C      2.06214383     0.35619226     1.58597450
C      2.80881650     1.10455385     2.16044299
H      0.79004139     2.12145071    -0.33457074
H     -0.85651143     1.84704580    -0.92856233
H     -0.54744155     1.98965057     0.80918660
H     -0.90438029    -0.39172867     0.17832836
H      0.24087932    -1.19880186    -1.97265722
H      2.75435556    -0.78650917    -2.07452824
H      2.57938229     0.62054418    -0.92031911
H      0.72267240    -1.24357645     1.59021520
H      3.47213860     1.75246758     2.67833523
      16
Molecule      19233 -1587.80603472   CC1C2CN2C1C#N
C     -0.11862666     1.60676149    -0.09840591
C      0.05699853     0.09650137    -0.04671397
C      0.75471890    -0.62830993    -1.19821818
C      2.19833194    -0.33811231    -1.25884428
N      1.73930004    -1.34189855    -0.27630575
C      1.14637196    -0.56099346     0.87711774
C      2.06968574     0.32026341     1.58130053
N      2.79422017     1.04025865     2.12365352
H      0.82478680     2.12365691    -0.29214921
H     -0.82347315     1.87764419    -0.89135023
H     -0.51603535     1.98622386     0.84831073
H     -0.90215562    -0.37973593     0.17217216
H      0.24110958    -1.16845231    -1.98666606
H      2.76106357    -0.79170571    -2.06818506
H      2.60089143     0.60696202    -0.90448392
H      0.71676079    -1.26380173     1.59373928
      17
Molecule      19234 -1671.30934727   CC1C2NC2C1C#C
C     -0.13973446     1.56830476    -0.16904529
C      0.01534086     0.06187145    -0.04785047
C      0.67975703    -0.69445151    -1.20850178
N      2.06201139    -0.16994104    -1.31645270
C      1.75284031    -1.22608722    -0.33014429
C      1.15577597    -0.52725533     0.90666441
C      1.99620345     0.38042726     1.66053726
C      2.67986294     1.13451302     2.30115558
H      0.79933563     2.02366180    -0.49010895
H     -0.91640645     1.81619337    -0.90117280
H     -0.42555769     2.01114101     0.79013014
H     -0.93518901    -0.40757171     0.22148552
H      0.19150150    -1.15115486    -2.06084016
H      2.49889593    -0.62648825    -2.11624173
H      2.27245401    -2.17612123    -0.34432403
H      0.71119173    -1.26709122     1.57941613
H      3.29384019     1.80025890     2.85513405
      16
Molecule      19235 -1589.77578694   CC1C2NC2C1C#N
C     -0.11980108     1.57649829    -0.13143892
C      0.02027930     0.06629181    -0.04262781
C      0.69096893    -0.67439481    -1.21102821
N      2.08115256    -0.17161560    -1.28202201
C      1.74158727    -1.24628220    -0.32938116
C      1.13938630    -0.55890666     0.90872639
C      1.99824280     0.34204370     1.66163281
N      2.66811642     1.05804964     2.27424674
H      0.82669690     2.03376304    -0.42738683
H     -0.88157863     1.84309725    -0.87191311
H     -0.42204511     2.00152821     0.83061805
H     -0.93501637    -0.40196825     0.20961912
H      0.20766026    -1.10415825    -2.07940596
H      2.53091013    -0.60727971    -2.08576917
H      2.24388697    -2.20459716    -0.35041063
H      0.69330572    -1.28191003     1.59576883
      16
Molecule      19236 -1609.53292257   CC1C2OC2C1C#C
C     -0.13960692     1.56319957    -0.16514231
C      0.00493827     0.05611602    -0.03818184
C      0.68409417    -0.69012453    -1.19864394
O      2.02571620    -0.19663859    -1.29636101
C      1.75063307    -1.21159644    -0.33408316
C      1.14597376    -0.53260812     0.91528646
C      1.98736081     0.37613268     1.66493219
C      2.67844799     1.13543230     2.29100363
H      0.80436480     2.01088464    -0.48405633
H     -0.91107302     1.81530430    -0.90082565
H     -0.42318527     2.01225012     0.79141302
H     -0.94836359    -0.41302496     0.22331954
H      0.24120645    -1.10040993    -2.09885893
H      2.33705139    -2.12177259    -0.38026795
H      0.70933860    -1.28312613     1.58222316
H      3.29740268     1.80308336     2.83735360
      15
Molecule      19237 -1527.25576353   CC1C2OC2C1C#N
C     -0.11513002     1.57196739    -0.12907851
C      0.01240616     0.06088446    -0.03250069
C      0.69640898    -0.67184461    -1.20006256
O      2.04671147    -0.19922513    -1.26735934
C      1.74442915    -1.22953744    -0.33445080
C      1.13269829    -0.56266510     0.91732839
C      1.98760955     0.34056093     1.66929862
N      2.65743126     1.06554383     2.27118636
H      0.83604638     2.02000630    -0.42584083
H     -0.87292974     1.84281375    -0.87159866
H     -0.41225738     2.00498661     0.83061314
H     -0.94634014    -0.40476276     0.21308024
H      0.25881515    -1.05602542    -2.11364606
H      2.31618897    -2.14802711    -0.38366625
H      0.69543677    -1.29926272     1.59627791
      16
Molecule      19238 -1583.77554140   CN1C2CC2C1C#N
C     -0.24894472     1.51420957    -0.06679437
N      0.06209500     0.09390601    -0.07221430
C      0.70521840    -0.49689846    -1.24480277
C      2.14451655    -0.09233222    -1.41763225
C      1.78473785    -1.13682667    -0.39155060
C      1.12611927    -0.46324283     0.82413057
C      1.95269418     0.49593527     1.56101604
N      2.58959953     1.27222924     2.13458986
H      0.60843973     2.17184824    -0.27785362
H     -1.01813351     1.69747877    -0.82350078
H     -0.66021355     1.79401085     0.90754477
H      0.10242162    -0.91870372    -2.04112985
H      2.62971300    -0.48534747    -2.30546551
H      2.49981970     0.88596415    -1.10706761
H      2.16767834    -2.14726390    -0.39555972
H      0.69386769    -1.17086678     1.53982262
      15
Molecule      19239 -1467.04246492   NC1C2CN2C1C#N
N     -0.08435156     1.51094058     0.21314530
C     -0.05227935     0.09653513    -0.02365969
C     -1.38072313    -0.64584097    -0.03645577
C     -2.16659609    -0.38806481    -1.25791772
N     -1.07396550    -1.37571752    -1.34338749
C      0.20392860    -0.57818813    -1.44906929
C      0.30687383     0.32894195    -2.57953369
N      0.37422862     1.10658440    -3.43366256
H      0.84788014     1.91096922     0.21446059
H     -0.62328868     2.00220650    -0.49207978
H      0.64023619    -0.35711760     0.68881029
H     -1.79959548    -1.16971563     0.81573020
H     -3.14504227    -0.85349589    -1.31734243
H     -2.08391039     0.54626402    -1.80745093
H      1.05601715    -1.26058391    -1.44547748
      15
Molecule      19240 -1470.12290890   NC1C2NC2C1C#N
N     -0.13305277     1.46726576     0.22425921
C     -0.01972432     0.05895730     0.00800908
C     -1.34193571    -0.70978755     0.03186723
N     -2.11904904    -0.19453709    -1.11936470
C     -1.12890070    -1.26965899    -1.32890336
C      0.23466678    -0.58231119    -1.46800137
C      0.42652358     0.34669671    -2.56415889
N      0.59928816     1.12172601    -3.40517866
H      0.74252116     1.94902532     0.05041259
H     -0.83246891     1.85279773    -0.40343491
H      0.71774505    -0.36890723     0.69112997
H     -1.83863102    -1.13448634     0.89471046
H     -3.04280774    -0.62241662    -1.09059163
H     -1.41201953    -2.22858892    -1.74238510
H      1.06158535    -1.29549027    -1.43330830
      14
Molecule      19241 -1406.93458790   NC1C2OC2C1C#N
N     -0.11388309     1.46576879     0.22678137
C     -0.00956227     0.05717044     0.01152984
C     -1.34253083    -0.69667960     0.02004057
O     -2.08943261    -0.22278460    -1.10955020
C     -1.13141046    -1.25506046    -1.32381198
C      0.24609078    -0.58528572    -1.46333235
C      0.43102055     0.34750054    -2.55576772
N      0.58675057     1.13333115    -3.38996320
H      0.77083142     1.93934477     0.07990092
H     -0.79191040     1.86812395    -0.41320580
H      0.71585662    -0.37869076     0.70324121
H     -1.90719553    -1.06913782     0.86588532
H     -1.47147777    -2.17978010    -1.77283352
H      1.06641375    -1.30683858    -1.43369777
      16
Molecule      19242 -1613.30927456   OC1C2CC2C1C#C
O      0.10151872     1.38947021     0.24389926
C     -0.03231360     0.01461941     0.03655861
C     -1.41580788    -0.64164158     0.04066928
C     -2.22718955    -0.24151472    -1.16016938
C     -1.14877226    -1.26651367    -1.33201298
C      0.22874935    -0.57705950    -1.42128642
C      0.42197923     0.40602875    -2.46915864
C      0.55116569     1.28706289    -3.28002528
H     -0.17831687     1.84369998    -0.56015425
H      0.63227324    -0.47344069     0.75390767
H     -1.87768681    -1.09088580     0.91151193
H     -3.24151226    -0.62632340    -1.17166437
H     -2.12602850     0.74167353    -1.61219970
H     -1.34380520    -2.27525938    -1.67184504
H      1.05781759    -1.28893373    -1.40730084
H      0.68416803     2.03304577    -4.02428590
      15
Molecule      19243 -1530.64556968   OC1C2CC2C1C#N
O     -0.14329081     1.43251113     0.14561949
C     -0.03699365     0.04500117     0.00724035
C     -1.37765600    -0.67465214     0.04925256
C     -2.23570769    -0.23343481    -1.10251863
C     -1.15612794    -1.24155869    -1.35701227
C      0.21526042    -0.55566610    -1.45048206
C      0.44494245     0.40061370    -2.52184614
N      0.64114949     1.18889632    -3.34511061
H      0.71464068     1.83452941    -0.03022392
H      0.69247260    -0.38259919     0.70626702
H     -1.78545955    -1.16323647     0.92431285
H     -3.24302048    -0.63558453    -1.10060693
H     -2.15303229     0.77730001    -1.48853206
H     -1.35503020    -2.23810198    -1.72831673
H      1.03981119    -1.27250910    -1.42848029
      15
Molecule      19244 -1484.79345278   OC1C2CN2C1C#C
O     -0.18260313     1.44426424     0.13149161
C     -0.03931883     0.05601058    -0.00669098
C     -1.35460770    -0.70294993     0.00084060
C     -2.17337072    -0.33936727    -1.16964548
N     -1.10183359    -1.33275110    -1.36694513
C      0.19480806    -0.54718385    -1.44291828
C      0.35454147     0.38413060    -2.53877934
C      0.50416845     1.19367094    -3.41643397
H      0.58813953     1.86737875    -0.26354418
H      0.69002110    -0.34991997     0.70607618
H     -1.73302830    -1.28816766     0.83115297
H     -3.16104954    -0.78348893    -1.23867668
H     -2.07564759     0.64658395    -1.61322561
H      1.01638572    -1.26850989    -1.43711406
H      0.63223538     1.88842359    -4.20975962
      14
Molecule      19245 -1401.41438710   OC1C2CN2C1C#N
O     -0.17952502     1.45327638     0.11947789
C     -0.03790232     0.06892858    -0.00814143
C     -1.35876913    -0.67800309    -0.00767105
C     -2.16001617    -0.33256831    -1.19560493
N     -1.08984520    -1.33586637    -1.36162959
C      0.20392137    -0.56060700    -1.43624415
C      0.35212614     0.36247675    -2.55070939
N      0.48284522     1.11962367    -3.41476384
H      0.68797622     1.86819074     0.05836010
H      0.68183658    -0.34227299     0.70928931
H     -1.75262335    -1.24475115     0.82777428
H     -3.14708654    -0.77666626    -1.26782532
H     -2.05825380     0.64347636    -1.66045502
H      1.03649079    -1.26775425    -1.43889176
      15
Molecule      19246 -1487.73521717   OC1C2NC2C1C#C
O     -0.04116332     1.38823499     0.22256531
C      0.01276851     0.01335780     0.04073221
C     -1.32206297    -0.74486017     0.06015781
N     -2.09602495    -0.12622266    -1.04467706
C     -1.13764824    -1.21483631    -1.33734440
C      0.24744533    -0.55750952    -1.44739408
C      0.48131639     0.39007651    -2.51441708
C      0.67670287     1.19485850    -3.38626699
H     -0.76051306     1.70158504    -0.34379974
H      0.75809077    -0.38495081     0.73134631
H     -1.82181614    -1.20989656     0.90072711
H     -3.03221905    -0.52649386    -1.03358051
H     -1.46212846    -2.13286131    -1.81021718
H      1.03781791    -1.31393732    -1.41807120
H      0.84806888     1.90130551    -4.16007851
      14
Molecule      19247 -1405.73478980   OC1C2NC2C1C#N
O     -0.01457361     1.39154733     0.19691067
C      0.01637412     0.01683577     0.03688017
C     -1.32892251    -0.72341237     0.05057983
N     -2.07582825    -0.11437114    -1.07497381
C     -1.13341030    -1.22231027    -1.33607942
C      0.25798567    -0.58343534    -1.43834042
C      0.48942561     0.36037456    -2.51698390
N      0.67242757     1.12082877    -3.36810538
H     -0.75195911     1.71334566    -0.34162437
H      0.75164425    -0.38680057     0.73462643
H     -1.84348250    -1.16792257     0.89269047
H     -3.02098205    -0.49233543    -1.07577225
H     -1.45894108    -2.14450613    -1.79840832
H      1.05646129    -1.32888180    -1.41587530
      14
Molecule      19248 -1424.54187609   OC1C2OC2C1C#C
O      0.01122374     1.38256266     0.23014383
C      0.02365152     0.00677636     0.04551923
C     -1.33337856    -0.71477281     0.04563174
O     -2.06469396    -0.14955754    -1.05460455
C     -1.14015317    -1.20483407    -1.32704209
C      0.25846068    -0.56894347    -1.43938974
C      0.47713545     0.38594818    -2.50224099
C      0.64635782     1.20706671    -3.36423614
H     -0.64416775     1.73831886    -0.38440974
H      0.74614364    -0.41608101     0.74667696
H     -1.90996660    -1.11331512     0.87201947
H     -1.52020992    -2.08987788    -1.82226606
H      1.04560945    -1.32931382    -1.41877578
H      0.79983573     1.92259436    -4.13373288
      13
Molecule      19249 -1341.69870350   OC1C2OC2C1C#N
O      0.02888900     1.38633611     0.20864403
C      0.02545774     0.01207424     0.03979045
C     -1.33781544    -0.69778682     0.03473500
O     -2.05096247    -0.13835256    -1.07961917
C     -1.13952614    -1.20699742    -1.33067949
C      0.26571763    -0.58795626    -1.43464839
C      0.48688173     0.36419692    -2.50649140
N      0.65252218     1.14223655    -3.34513196
H     -0.66706516     1.74814655    -0.35652445
H      0.74194190    -0.41368124     0.74483598
H     -1.92500699    -1.08023950     0.86059525
H     -1.51908943    -2.09418351    -1.82108522
H      1.05895066    -1.33961825    -1.42125204
      17
Molecule      19250 -1645.21185596   CC1C(C=O)C2CN12
C     -0.23870854     1.52613785    -0.15051090
C      0.06962053     0.04274282    -0.06574937
C      1.19765499    -0.63449516    -0.91514331
C      2.11331149     0.14715252    -1.82137666
O      1.84119056     1.18699935    -2.36706410
C      1.80305623    -1.08873121     0.41603700
C      2.06334733     0.07296840     1.29024589
N      0.69016528    -0.45494551     1.22361528
H      0.64866904     2.15428694    -0.05414721
H     -0.69684353     1.76342070    -1.11402664
H     -0.94095098     1.79230957     0.64665093
H     -0.85898781    -0.52019846    -0.19018145
H      0.80854390    -1.47758872    -1.49782485
H      3.11461256    -0.32706380    -1.95898940
H      2.16815476    -2.08642880     0.63522685
H      2.53465687    -0.11780593     2.24910852
H      2.29840578     1.04317397     0.85995020
      18
Molecule      19251 -1771.33247410   CC1C2CC2C1C=O
C     -0.21840410     1.51844384     0.15101703
C      0.08180039     0.02830565     0.04161147
C      0.69807730    -0.52210441    -1.25355564
C      2.12974227    -0.09643577    -1.41620087
C      1.80916542    -1.22229130    -0.47291473
C      1.24555462    -0.65670768     0.85901175
C      2.26595864     0.12568761     1.63728282
O      2.48220238     1.30944325     1.53747678
H      0.65206083     2.13259165    -0.08052354
H     -1.02729839     1.78206068    -0.54029840
H     -0.54482215     1.78195205     1.16235717
H     -0.83079040    -0.53341268     0.26692948
H      0.12640170    -0.90895525    -2.08887861
H      2.59615695    -0.40343570    -2.34675982
H      2.48133779     0.85749863    -1.03420471
H      2.21155579    -2.22013591    -0.59310061
H      0.86745424    -1.46167387     1.49688886
H      2.89079395    -0.50369423     2.31564091
      17
Molecule      19252 -1663.85390727   CC1C2CC2N1C=O
C     -0.11452850     1.54052128     0.08409777
C      0.00295663     0.03239682    -0.06269335
C      0.75165410    -0.57552658    -1.27108679
C      2.23031254    -0.26950507    -1.22711604
C      1.66581031    -1.30384634    -0.29405660
N      0.97650078    -0.66527604     0.81133558
C      1.28636684    -0.51129638     2.11723415
O      0.66976047     0.17768733     2.90672378
H      0.84386929     2.03758817    -0.09042903
H     -0.83896624     1.92550698    -0.64091893
H     -0.45084001     1.79264078     1.09173753
H     -0.98375295    -0.43271607     0.04865678
H      0.26882909    -0.96744138    -2.15500418
H      2.79334529    -0.66186510    -2.06844285
H      2.60322953     0.66988876    -0.83056403
H      1.97166022    -2.34192702    -0.25135460
H      2.16871945    -1.12312487     2.40058670
      17
Molecule      19253 -1644.39170109   CC1C2CN2C1C=O
C      0.14883245     1.71951967    -0.19403098
C      0.10056740     0.20123085    -0.08110775
C      0.74025646    -0.65817586    -1.17515320
C      2.21011018    -0.56634401    -1.16277262
N      1.56355094    -1.47530258    -0.18952864
C      1.03395836    -0.58386064     0.90289295
C      2.09063725     0.12448354     1.71556063
O      1.90846021     1.14621173     2.32838158
H      1.15435933     2.08531651    -0.41876082
H     -0.51858387     2.05800516    -0.99398493
H     -0.16674343     2.18862480     0.74124859
H     -0.93136050    -0.11652475     0.08958135
H      0.20019362    -1.13842846    -1.98469097
H      2.75594182    -1.10302808    -1.93187104
H      2.70500971     0.33689673    -0.81132209
H      0.45585079    -1.19452053     1.60655949
H      3.07588733    -0.39708167     1.72736172
      17
Molecule      19254 -1646.09727182   CC1C2NC2C1C=O
C     -0.09600674     1.56488257    -0.01718032
C      0.05355612     0.05082553    -0.00243036
C      0.68131889    -0.63555597    -1.22461484
N      2.08437792    -0.16812864    -1.29511092
C      1.72174914    -1.28805698    -0.39008480
C      1.18802314    -0.63706441     0.89416115
C      2.13349037     0.26061192     1.65122471
O      2.04739313     0.47489663     2.83647893
H      0.82287704     2.04373617    -0.36431179
H     -0.90915889     1.86164458    -0.68864617
H     -0.33087066     1.94741600     0.98128963
H     -0.89722810    -0.42615442     0.25076808
H      0.17488245    -0.99128883    -2.11357493
H      2.50226759    -0.57600191    -2.13022958
H      2.19273044    -2.25802363    -0.48888148
H      0.73992862    -1.34347533     1.59505092
H      2.92711939     0.72988705     1.03382985
      16
Molecule      19255 -1583.76801129   CC1C2OC2C1C=O
C     -0.09348139     1.56315958    -0.01707349
C      0.04681385     0.04808317     0.00430339
C      0.69098192    -0.63102293    -1.21522753
O      2.05602149    -0.19868602    -1.27608767
C      1.72166959    -1.27381504    -0.39005124
C      1.17760562    -0.63933458     0.90389729
C      2.12726312     0.25812389     1.65486328
O      2.11436130     0.39800733     2.85330494
H      0.83200462     2.03643644    -0.35489048
H     -0.89638622     1.86376312    -0.69865162
H     -0.33656242     1.95173353     0.97688770
H     -0.90824340    -0.42711707     0.24702477
H      0.23315212    -0.94002247    -2.14770078
H      2.25683127    -2.20757157    -0.51483129
H      0.73877989    -1.35699821     1.59972773
H      2.85569674     0.80258752     1.01784295
      17
Molecule      19256 -1638.81063187   CN1C2CC2C1C=O
C     -0.58002657     1.45289034     0.35168292
N     -0.11850095     0.08958662     0.15245213
C      0.30401779    -0.34663335    -1.17448500
C      1.61977991     0.23873204    -1.60466932
C      1.60052825    -0.90579254    -0.61488966
C      1.13648149    -0.43038171     0.77607127
C      2.07123800     0.52126467     1.48893376
O      2.56515498     0.28419793     2.56318753
H      0.07925576     2.23498273    -0.06027655
H     -1.56057830     1.56336680    -0.12387469
H     -0.70693096     1.64105122     1.42278433
H     -0.41029255    -0.78073025    -1.86584943
H      1.94818018    -0.04616283    -2.59963275
H      1.90948062     1.24420676    -1.31711079
H      2.07886383    -1.85620395    -0.80629524
H      0.92024758    -1.25510887     1.46331655
H      2.30922918     1.46348260     0.94942165
      16
Molecule      19257 -1589.27064182   OC1C2CC2C1C=O
O      0.51826661     1.21293061     0.12083164
C      0.11196775    -0.11234458    -0.03593769
C     -1.37534194    -0.48936648     0.02014916
C     -2.12729271    -0.00071863    -1.18358184
C     -1.25665469    -1.21604288    -1.32434201
C      0.23594386    -0.80733436    -1.45058232
C      0.53488052     0.04944815    -2.64227410
O      0.36643054     1.25120710    -2.67503420
H      0.31600312     1.67606196    -0.70471573
H      0.67090549    -0.70226076     0.69670409
H     -1.89100849    -0.81402557     0.91581965
H     -3.19279430    -0.20511202    -1.16743445
H     -1.86314327     0.93221959    -1.67178645
H     -1.64174792    -2.18533445    -1.61287233
H      0.90248140    -1.67392223    -1.44147536
H      0.89546902    -0.48294365    -3.54958903
      15
Molecule      19258 -1460.06393211   OC1C2CN2C1C=O
O      0.47467863     1.25018937     0.08481000
C      0.11122049    -0.08928115    -0.05559003
C     -1.36245250    -0.50416464    -0.04024808
C     -2.07847168    -0.08221289    -1.25389371
N     -1.22951372    -1.29153887    -1.34858632
C      0.21769173    -0.80472389    -1.44273762
C      0.48761770     0.01807803    -2.67189578
O      0.33730169     1.22102275    -2.72484963
H      0.28088606     1.69397300    -0.75285403
H      0.67253888    -0.65065755     0.69639081
H     -1.87725395    -0.93038799     0.81452702
H     -3.13339280    -0.33043926    -1.31182666
H     -1.79892806     0.82372408    -1.78273700
H      0.86901678    -1.68212729    -1.43496775
H      0.80300959    -0.54454366    -3.57530153
      15
Molecule      19259 -1461.98222856   OC1C2NC2C1C=O
O      0.49617615     1.20506987     0.24258504
C      0.19114908    -0.12622142    -0.00114120
C     -1.25934049    -0.62084506     0.13345017
N     -2.03708976     0.03714412    -0.93910886
C     -1.24482907    -1.16929904    -1.25140521
C      0.20390391    -0.67618228    -1.49275205
C      0.34234277     0.30140665    -2.62459901
O      0.20081037     1.49770967    -2.52080510
H      0.12224643     1.71519178    -0.49140883
H      0.85582757    -0.73854856     0.61622559
H     -1.75052597    -0.99731363     1.02246225
H     -3.00900594    -0.24992535    -0.83507478
H     -1.70063086    -2.06439924    -1.65379155
H      0.89993843    -1.50858052    -1.62973008
H      0.55938867    -0.15103296    -3.61841543
      14
Molecule      19260 -1399.49922820   OC1C2OC2C1C=O
O      0.51585483     1.22708403     0.07325767
C      0.14434799    -0.10351824    -0.03752348
C     -1.34703534    -0.48614019     0.01607258
O     -1.97521043     0.03749103    -1.16267470
C     -1.26500279    -1.18718826    -1.27636273
C      0.23661896    -0.82875190    -1.45277124
C      0.51976153     0.01479412    -2.66104664
O      0.35906679     1.21349882    -2.69979025
H      0.22309663     1.66665140    -0.73990219
H      0.71120445    -0.67578126     0.70420086
H     -1.98496405    -0.65900934     0.87504194
H     -1.79225906    -2.05502074    -1.65313885
H      0.87723095    -1.71466197    -1.43916693
H      0.86765192    -0.53269041    -3.56411282
      16
Molecule      19261 -1520.77735577   CN=C1C(O)C2CN12
C     -0.06578554     1.35596369    -0.06993788
N      0.14801124    -0.08272463    -0.06212012
C      0.64210494    -0.61243866     0.95711670
C      1.20519998    -0.19065280     2.32613981
O      0.32406453     0.54315158     3.14258592
C      1.40320244    -1.69142677     2.56391828
C      0.15919902    -2.43592917     2.31784346
N      0.96068179    -2.01986552     1.13176238
H      0.50180907     1.79364640    -0.89886905
H     -1.12383426     1.55341318    -0.27372223
H      0.20789196     1.86202350     0.86398927
H      2.17094943     0.32039161     2.20428148
H      0.78395171     0.78336520     3.95406075
H      2.29595925    -2.14923356     2.97397357
H      0.17283993    -3.50974353     2.47103159
H     -0.79891810    -1.95424743     2.49129923
      18
Molecule      19262 -1781.77485917   CCC1C2CC2C1=O
C      0.03494523     1.53959417     0.11524961
C      0.05085041     0.03015380    -0.15604908
C     -1.33522608    -0.59472888    -0.00839713
C     -1.54053865    -2.12044248    -0.10568615
C     -0.87950657    -2.81576134     1.03034554
C     -2.23259224    -2.15610262     1.28059435
C     -2.03515998    -0.67262848     1.38200826
O     -2.40547304     0.16617928     2.15596018
H      1.04102241     1.96343932     0.04313552
H     -0.60081840     2.06223957    -0.60801661
H     -0.35944049     1.75225320     1.11278866
H      0.42421681    -0.16531188    -1.16966632
H      0.75543925    -0.45795876     0.52749287
H     -2.04253696    -0.07813911    -0.67187174
H     -1.86891570    -2.64235144    -0.99497088
H     -0.92135293    -3.90018823     1.02059881
H      0.01824871    -2.41606427     1.49145094
H     -3.08069312    -2.72836583     1.63468742
      17
Molecule      19263 -1660.82554657   CCC1C2CN2C1=O
C     -0.13504373     1.53692229     0.01703638
C      0.08893275     0.02372655     0.12151108
C      0.68729465    -0.55773659    -1.15876386
C      0.84899377    -2.06778416    -1.36508211
C     -0.44089887    -2.74911341    -1.53840922
N      0.12782008    -2.02528434    -2.71894585
C     -0.14979983    -0.61938648    -2.45380153
O     -0.76740100     0.15880458    -3.11139522
H      0.81250932     2.06565655    -0.13376763
H     -0.78646604     1.77639526    -0.82798014
H     -0.59459763     1.92832011     0.92917452
H      0.76101494    -0.20223753     0.95875613
H     -0.86098202    -0.47458616     0.34694201
H      1.62684214    -0.04292849    -1.39724935
H      1.78395029    -2.60851888    -1.28152836
H     -0.44080110    -3.82468160    -1.68100987
H     -1.34292129    -2.35718497    -1.07616730
      17
Molecule      19264 -1652.63654800   CCC1C2NC2C1=O
C      0.06431818     1.50570494     0.13984025
C      0.02662903     0.00336022    -0.16344203
C     -1.37725080    -0.58026866    -0.03115613
C     -1.58743655    -2.10595098    -0.08947102
N     -0.84964819    -2.66383139     1.04895405
C     -2.24857665    -2.14102805     1.25997176
C     -2.07660622    -0.64081309     1.36742437
O     -2.45848306     0.19347493     2.13516818
H      1.08518806     1.89318012     0.07048270
H     -0.55533759     2.06919673    -0.56689515
H     -0.31324581     1.71252193     1.14520472
H      0.39354839    -0.18089221    -1.18168747
H      0.69495367    -0.53798191     0.51311797
H     -2.07854926    -0.07045875    -0.70589625
H     -1.83576019    -2.70134235    -0.95848093
H     -0.93930171    -3.67981685     1.01775403
H     -3.02189542    -2.78327237     1.66141402
      16
Molecule      19265 -1588.79373462   CCC1C2OC2C1=O
C      0.06611684     1.50392474     0.13685076
C      0.01637979     0.00162675    -0.16399302
C     -1.39176663    -0.57283126    -0.03097666
C     -1.58223022    -2.10085948    -0.05946550
O     -0.88039259    -2.61990277     1.06450060
C     -2.23115382    -2.14549668     1.27454470
C     -2.08422636    -0.62799392     1.37425416
O     -2.45870094     0.20299201     2.14643560
H      1.09039010     1.88164469     0.06664752
H     -0.54831137     2.07058331    -0.57161084
H     -0.30922590     1.71636419     1.14184611
H      0.38319909    -0.18797793    -1.18100166
H      0.67981038    -0.54288044     0.51559771
H     -2.09071869    -0.06811862    -0.71238599
H     -1.74980193    -2.75866496    -0.90362415
H     -2.94407660    -2.83520954     1.70989494
      17
Molecule      19266 -1654.29505553   CCC1N2CC2C1=O
C      0.01767607     1.62896324     0.21823166
C      0.08907231     0.11336211     0.00062309
C     -1.28587479    -0.52431041    -0.12309676
N     -2.16419071    -0.16016734    -1.30836238
C     -1.52168503    -0.72598088    -2.48828262
C     -2.33331732    -1.64319772    -1.63426794
C     -1.51178123    -2.02330685    -0.43589234
O     -1.29850217    -3.04323342     0.15291363
H      1.01947645     2.06004315     0.30312896
H     -0.49497760     2.12168773    -0.61335223
H     -0.53147771     1.86963413     1.13474528
H      0.70016077    -0.10874247    -0.88114517
H      0.59488517    -0.36916563     0.84558140
H     -1.87199940    -0.30287318     0.77866535
H     -1.97584523    -0.41348684    -3.42372020
H     -0.44188582    -0.83903585    -2.52821288
H     -3.26819344    -2.08134351    -1.96383764
      17
Molecule      19267 -1666.95066650   CCN1C2CC2C1=O
C     -0.26824698     1.53047079     0.25690409
C     -0.07748165     0.04442989    -0.06635044
N     -1.28256747    -0.75973044     0.01195899
C     -2.26526915    -0.89508950     1.09134539
C     -3.41811916     0.04779731     0.90981448
C     -3.32815296    -1.22025052     0.06175314
C     -2.22692973    -1.01436923    -0.98208394
O     -2.14109007    -1.02583690    -2.18015058
H      0.69126286     2.05367666     0.19570071
H     -0.95751197     2.00203685    -0.45018435
H     -0.66217031     1.67071866     1.26825487
H      0.29144671    -0.07788350    -1.08955356
H      0.67832584    -0.38808880     0.60047817
H     -2.02798439    -1.43133849     2.00090481
H     -4.18922666     0.02624035     1.67562670
H     -3.26018774     1.01986492     0.45365391
H     -4.08160626    -1.99380101     0.07725415
      16
Molecule      19268 -1525.26342096   CNC1C2NC2C1=O
C      0.16587707     1.18521334    -0.61971784
N     -0.14441848     0.29930761     0.49668319
C     -1.39653824    -0.38659208     0.38056660
C     -1.56656560    -1.61934717    -0.55621490
N     -0.59568321    -2.59774848    -0.05734427
C     -1.95689184    -2.50988085     0.58872761
C     -1.83541663    -1.34643390     1.54739095
O     -2.11213614    -1.17218287     2.69546315
H      1.14064832     1.65173307    -0.45133608
H      0.19051110     0.68965589    -1.60573098
H     -0.58196956     1.98487992    -0.66731368
H      0.59305515    -0.38702394     0.62003784
H     -2.20590751     0.33852161     0.22522836
H     -1.94921987    -1.65345439    -1.56824537
H     -0.62454822    -3.41997214    -0.65990064
H     -2.60629208    -3.37475465     0.62334656
      15
Molecule      19269 -1460.78933306   CNC1C2OC2C1=O
C      0.44187791     1.22309571     0.45805083
N     -0.34968961     0.31723355    -0.36804619
C      0.38199218    -0.33502792    -1.41256293
C      1.29386463    -1.55790268    -1.10561410
O      0.42154777    -2.54183443    -0.55552074
C      0.52725109    -2.46128741    -1.99881922
C     -0.40130129    -1.31041884    -2.37148422
O     -1.27971509    -1.16044468    -3.16323980
H      1.30344132     0.75139622     0.96062398
H      0.82386483     2.03986177    -0.16446239
H     -0.19948607     1.66301033     1.22668680
H     -0.80443277    -0.38483962     0.20640591
H      0.89443421     0.41245562    -2.03279784
H      2.34677463    -1.61725683    -0.85696299
H      0.82020615    -3.35777407    -2.53071708
      16
Molecule      19270 -1588.49755015   COC1C2CC2C1=O
C     -0.22497225     1.28567692    -0.03887219
O      0.35364554     0.00570215     0.15435689
C      0.77897757    -0.58832636    -1.03880145
C      1.37187721    -1.98746039    -0.89064736
C      0.33284379    -2.91763242    -0.38004437
C      0.31200667    -2.57634331    -1.86781406
C     -0.27009932    -1.20823875    -2.02974091
O     -1.09985051    -0.72492138    -2.74902632
H      0.49972751     1.98831130    -0.47853904
H     -1.10466066     1.23977613    -0.69239316
H     -0.52223304     1.65227353     0.94598929
H      1.43610310     0.08801911    -1.61196027
H      2.42917494    -2.21414687    -0.87770652
H      0.65712643    -3.93133240    -0.16998819
H     -0.44833732    -2.54901051     0.27533000
H      0.41161306    -3.34176403    -2.62655425
      16
Molecule      19271 -1517.29656074   COC1C2CN2C1=N
C     -0.12902950     1.34815672     0.02525617
O      0.29322251     0.00584546     0.16384559
C      0.76405811    -0.57276727    -1.02115497
C      1.29632859    -1.98896010    -0.87906929
C      0.21288712    -2.93794363    -0.58547828
N      0.37919320    -2.50087700    -2.00147253
C     -0.22261647    -1.18263284    -2.05012431
N     -1.16501340    -0.83363545    -2.80403229
H      0.66349834     1.97783847    -0.40710365
H     -1.02763103     1.43764960    -0.60093468
H     -0.36608638     1.71348080     1.02677764
H      1.48117066     0.09162056    -1.52921989
H      2.34410799    -2.26160418    -0.86152917
H      0.48128959    -3.97918786    -0.44262537
H     -0.66418851    -2.60684813    -0.03780501
H     -1.38205280     0.15666640    -2.68540380
      15
Molecule      19272 -1466.23988031   COC1C2CN2C1=O
C      0.09871757     1.31131549    -0.13890163
O     -0.29962564    -0.00955225     0.19816304
C      0.51034259    -0.59309657     1.17283039
C      0.16982737    -2.02583581     1.55249605
C      0.43784266    -2.94828473     0.44405427
N      1.60861723    -2.50497026     1.27022826
C      1.90109559    -1.16903512     0.77553903
O      2.90863538    -0.73748025     0.31039867
H      1.11869326     1.33540658    -0.54095209
H     -0.60025782     1.66727670    -0.89819684
H      0.04814935     1.97644171     0.73636644
H      0.61821156     0.05573723     2.05765856
H     -0.32311157    -2.32688898     2.46768727
H      0.21411587    -3.99975754     0.58722681
H      0.36222043    -2.59714634    -0.58070644
      15
Molecule      19273 -1456.27377492   COC1C2NC2C1=O
C      0.03537386     1.30779523     0.21453063
O     -0.04182728     0.02449864    -0.38339449
C     -1.24648624    -0.62040011    -0.13785552
C     -1.39924314    -2.02871916    -0.70935288
N     -0.44704369    -2.88308516     0.00412314
C     -1.78818195    -2.59972820     0.63041336
C     -1.59398842    -1.24398788     1.27142429
O     -1.77024551    -0.78516137     2.36124636
H      1.00959430     1.72267297    -0.05167812
H     -0.75443487     1.97441908    -0.16588497
H     -0.05071902     1.25231596     1.30644878
H     -2.11369484     0.00610280    -0.41956075
H     -1.79700243    -2.29506309    -1.67962584
H     -0.51842151    -3.82176196    -0.39002374
H     -2.46944666    -3.40218019     0.88047975
      14
Molecule      19274 -1392.00300008   COC1C2OC2C1=O
C      0.12470090     1.30940664    -0.13041300
O     -0.30610430     0.01046675     0.24495593
C      0.53030389    -0.59766272     1.17012569
C      0.16113088    -2.02825047     1.56125484
O      0.35667921    -2.84192804     0.41329873
C      1.51116155    -2.56164811     1.23598409
C      1.94533832    -1.17831397     0.76124053
O      2.95893223    -0.69618284     0.35468869
H      1.11471334     1.28694465    -0.60151868
H     -0.60821419     1.69034346    -0.84410061
H      0.16367066     1.98355531     0.73901443
H      0.69239990     0.03474026     2.06334795
H     -0.52834291    -2.37243717     2.32192795
H      2.05911481    -3.39979683     1.64795687
      16
Molecule      19275 -1593.58288689   OCC1C2CC2C1=O
O      0.06201207     1.39418567     0.16708441
C      0.11441441     0.01947730    -0.16809279
C     -1.27757999    -0.59828395    -0.06049519
C     -1.54760110    -2.11464280    -0.12461134
C     -0.91768947    -2.81711109     1.02568257
C     -2.23557931    -2.08179754     1.26627939
C     -1.93665605    -0.61489716     1.34039495
O     -2.17116586     0.26496067     2.12606704
H     -0.42820717     1.47101281     0.99572914
H      0.49166276    -0.04142794    -1.19493692
H      0.82777327    -0.52449609     0.47117686
H     -1.95692844    -0.05098656    -0.72572340
H     -1.90419945    -2.63832125    -1.00145033
H     -1.01897966    -3.89745656     1.04171744
H      0.00150877    -2.45677630     1.47613819
H     -3.10757238    -2.60182789     1.64135996
      15
Molecule      19276 -1472.22757566   OCC1C2CN2C1=O
O      0.07640515     1.39060783     0.14917033
C      0.12093760     0.01084058    -0.15379222
C     -1.28247544    -0.59069783    -0.06873537
C     -1.56668737    -2.09687002    -0.05210618
C     -1.07461502    -2.75245399     1.16855827
N     -2.35861929    -1.98755830     1.26230888
C     -1.94469464    -0.59610935     1.31457725
O     -2.11173372     0.22027466     2.17037383
H     -0.36958202     1.48734682     1.00030224
H      0.51779301    -0.07742649    -1.17048650
H      0.81035393    -0.53006724     0.51311850
H     -1.93913124    -0.07057278    -0.77451455
H     -1.98934363    -2.65386362    -0.87904699
H     -1.22955643    -3.82102012     1.27438923
H     -0.20482902    -2.37086075     1.69597776
      15
Molecule      19277 -1464.17976672   OCC1C2NC2C1=O
O      0.09759982     1.36600707     0.16327531
C      0.09623160    -0.01282502    -0.16461780
C     -1.31812627    -0.57861291    -0.06500258
C     -1.60041899    -2.09206635    -0.11001420
N     -0.88814316    -2.67597870     1.03258266
C     -2.25789701    -2.07759975     1.24200763
C     -1.97280444    -0.59306222     1.34626731
O     -2.20674944     0.26914442     2.14467857
H     -0.32166025     1.45896329     1.02733123
H      0.47149283    -0.08734119    -1.19112692
H      0.76913481    -0.59268639     0.48128781
H     -1.99068319    -0.02684624    -0.73306017
H     -1.88068331    -2.68068199    -0.97349441
H     -1.02983023    -3.68632170     1.01457880
H     -3.06137774    -2.67258719     1.65605147
      14
Molecule      19278 -1400.03888634   OCC1C2OC2C1=O
O      0.10034387     1.36260536     0.15076160
C      0.08200432    -0.01587853    -0.17121022
C     -1.33769592    -0.56923382    -0.06806799
C     -1.60123750    -2.08575258    -0.07871938
O     -0.92627207    -2.62682967     1.05378678
C     -2.24984430    -2.07778849     1.25680170
C     -1.98622209    -0.57386540     1.34944398
O     -2.20793285     0.28628876     2.15074793
H     -0.30213002     1.46591154     1.02147359
H      0.45565415    -0.09910337    -1.19739297
H      0.74887465    -0.60158721     0.47691290
H     -2.00726803    -0.02452651    -0.74533528
H     -1.80184730    -2.74439350    -0.91435202
H     -2.99783643    -2.72027479     1.70475872
      15
Molecule      19279 -1464.88132231   OCC1N2CC2C1=O
O      0.96247461    -0.98711612     0.59160591
C      0.17874539    -0.01241124    -0.07238046
C     -1.29714475    -0.36537106    -0.02787065
N     -1.98510104    -0.31931367     1.32568893
C     -2.07052164     1.09109086     1.69870181
C     -3.07976695     0.56575332     0.73462510
C     -2.43698782     0.49772689    -0.62298821
O     -2.76944774     0.79943792    -1.73094911
H      0.61246124    -1.08135961     1.48451225
H      0.36274340     0.99393588     0.33272783
H      0.50601675    -0.00237412    -1.11690017
H     -1.41957434    -1.38293500    -0.41807173
H     -2.41424459     1.25150029     2.71585511
H     -1.31739220     1.79772579     1.36056164
H     -4.13096307     0.46269048     0.97679677
      19
Molecule      19280 -1764.04520664   CC1C(CO)C2CN12
C     -0.75656530     1.51281503     0.00966088
C     -0.28343195     0.07343455    -0.09306087
C      0.56665485    -0.41983698    -1.31027425
C      0.94042124     0.51920269    -2.44325332
O     -0.24249552     0.76613904    -3.19430080
C      1.63269675    -0.80165173    -0.28671981
C      2.01584570     0.33363979     0.57492615
N      0.77185448    -0.38611056     0.89645181
H      0.05351525     2.23927858    -0.10233481
H     -1.48854589     1.71517600    -0.77750734
H     -1.22825249     1.68557663     0.98237894
H     -1.14263708    -0.58691587     0.04886301
H      0.10351867    -1.30476385    -1.75479840
H      1.36348458     1.45760517    -2.05572902
H      1.71843498     0.04501536    -3.06439981
H     -0.03241792     1.39437180    -3.89135647
H      2.18005417    -1.73924103    -0.28114858
H      2.79534802     0.15623830     1.30989698
H      1.98004053     1.35435844     0.20587426
      20
Molecule      19281 -1890.04910801   CC1C2CC2C1CO
C     -0.36623422     1.57107865     0.15555126
C     -0.06299740     0.07803322     0.09395289
C      0.41081355    -0.53481129    -1.23570814
C      1.76836027    -0.02291225    -1.62474158
C      1.67094298    -1.08565805    -0.56320950
C      1.23372367    -0.50190994     0.78583578
C      2.19058726     0.42046396     1.51922026
O      1.55140688     0.83575111     2.72234508
H      0.43169481     2.17381171    -0.29004843
H     -1.28902149     1.79968961    -0.38902211
H     -0.48646759     1.89454182     1.19342288
H     -0.93004681    -0.47283133     0.47006836
H     -0.23305516    -1.02382059    -1.95743773
H      2.13145889    -0.37389145    -2.58571042
H      2.08048063     0.99050628    -1.38818571
H      2.13692697    -2.05545493    -0.69337152
H      0.94914090    -1.29610387     1.48235086
H      3.12492690    -0.12491310     1.73314655
H      2.45711604     1.28724216     0.89704737
H      2.12259685     1.47181798     3.16253861
      19
Molecule      19282 -1764.59364991   CC1C2CN2C1CO
C     -0.29277730     1.57887239    -0.01880099
C      0.02680185     0.08932730     0.06684378
C      0.58399359    -0.62471221    -1.16765784
C      1.94584161    -0.17307499    -1.49837782
N      1.79085164    -1.17638784    -0.42185723
C      1.29653767    -0.44030802     0.81035960
C      2.32417021     0.47062932     1.45884467
O      3.45111094    -0.27945329     1.87989526
H      0.54379453     2.16464642    -0.40987877
H     -1.15101199     1.74851935    -0.67811434
H     -0.54977357     1.98217692     0.96653626
H     -0.85300157    -0.43891638     0.44466552
H      0.00531595    -1.25148333    -1.83931461
H      2.41017905    -0.59533713    -2.38420275
H      2.26942507     0.83740923    -1.26643600
H      1.02968729    -1.20751385     1.54237054
H      2.62317290     1.28996853     0.78705689
H      1.89801265     0.93408631     2.35600180
H      3.68300250    -0.86470120     1.14891335
      19
Molecule      19283 -1765.27575271   CC1C2NC2C1CO
C     -0.35736961     1.55763810     0.14080230
C     -0.09056449     0.05884885     0.11096615
C      0.40347771    -0.56120287    -1.20619789
N      1.72971005     0.04220004    -1.48965688
C      1.62189944    -1.10688463    -0.55290101
C      1.21000105    -0.53070406     0.80626957
C      2.18704317     0.39986735     1.49777476
O      1.57287845     0.85534204     2.70059473
H      0.44678078     2.10325860    -0.35969097
H     -1.29565759     1.79431984    -0.37338234
H     -0.42900209     1.91437827     1.17188379
H     -0.96263683    -0.48806443     0.48113592
H     -0.19303425    -0.97381652    -2.01138501
H      2.04251140    -0.33382614    -2.38413311
H      2.16297824    -2.02589156    -0.74515387
H      0.92807556    -1.32498449     1.50357254
H      3.11858560    -0.14984420     1.71522545
H      2.44387675     1.23430808     0.83371401
H      2.13104785     1.54036417     3.07953348
      18
Molecule      19284 -1703.53195850   CC1C2OC2C1CO
C     -0.35001465     1.55303394     0.15720623
C     -0.09324508     0.05251470     0.12742589
C      0.40605518    -0.55213257    -1.19654751
O      1.69278328     0.01983263    -1.47054591
C      1.61891508    -1.08996538    -0.56351793
C      1.21235095    -0.54075006     0.81099576
C      2.19320572     0.38603072     1.50193357
O      1.57952147     0.85061160     2.69987024
H      0.45746262     2.09291196    -0.34498971
H     -1.28694606     1.79698205    -0.35534922
H     -0.41460294     1.91155063     1.18772777
H     -0.96690538    -0.49444714     0.49482125
H     -0.16108137    -0.91111108    -2.04824545
H      2.21626792    -1.96237187    -0.80411231
H      0.93950439    -1.34863871     1.49683369
H      3.12133667    -0.16756378     1.72238381
H      2.45591982     1.21702514     0.83433214
H      2.15472970     1.51306169     3.09355670
      19
Molecule      19285 -1767.75629764   CCC1C(O)C2CN12
C      0.07064622     1.65161647     0.08040316
C      0.04539800     0.11936994     0.09127683
C      0.61126530    -0.48052110    -1.18612806
C      0.44827327    -2.01043870    -1.47501423
O     -0.36247501    -2.79307624    -0.62199850
C     -0.25018567    -1.60691454    -2.76072902
C     -1.40185259    -0.73203913    -2.47523040
N     -0.06153183    -0.11801794    -2.49455546
H      1.09359746     2.03012517    -0.02146887
H     -0.50995971     2.04529961    -0.75897194
H     -0.34773848     2.05967295     1.00543325
H      0.64139077    -0.25694152     0.93419318
H     -0.97321603    -0.24146323     0.26531460
H      1.66105911    -0.18562458    -1.29034093
H      1.41461952    -2.49729371    -1.65479741
H      0.15613082    -3.03044039     0.15338131
H     -0.06769628    -2.03975164    -3.73830207
H     -2.00741866    -0.42330221    -3.32163111
H     -1.94757417    -0.84483116    -1.54437090
      22
Molecule      19286 -2078.90561283   CCC1C2CC2C1C
C     -1.41156919     0.86996729     0.65554334
C      0.01405456     0.56128871     0.18490585
C      0.81046918    -0.23003828     1.22035930
C      0.40783138    -1.68558076     1.51300890
C      0.67277735    -2.57485486     0.32949035
C      1.82620723    -2.16660384     1.20217058
C      2.27868260    -0.72892301     0.90099998
C      2.92340829    -0.43126678    -0.44900824
H     -1.40474336     1.45653663     1.58138714
H     -1.96674962     1.44009685    -0.09587119
H     -1.96884637    -0.05216818     0.85258016
H     -0.03050702     0.01297162    -0.76344516
H      0.54043956     1.49999254    -0.03247533
H      0.82808563     0.34463438     2.15332945
H     -0.24613545    -2.00067483     2.31761568
H      0.35031270    -3.60445622     0.44902079
H      0.57623416    -2.20521627    -0.68764517
H      2.41938264    -2.90358779     1.73130920
H      2.94741058    -0.37648914     1.69282772
H      2.31777821    -0.78983101    -1.28655440
H      3.07832212     0.64440275    -0.58779546
H      3.90270418    -0.91777810    -0.52065199
      20
Molecule      19287 -1893.93966672   CCC1C2CC2C1O
C     -0.00403025     1.56299621     0.11083344
C      0.08976702     0.03280992     0.11472001
C      0.67037413    -0.53374510    -1.17812654
C      0.89785689    -2.04606748    -1.30129407
C     -0.40231189    -2.79795074    -1.29189303
C      0.02213417    -2.10961497    -2.55919133
C     -0.24736037    -0.61504717    -2.46804007
O     -1.62096089    -0.30310566    -2.33992729
H      0.98049898     2.02273372    -0.03193153
H     -0.65307210     1.92445085    -0.69498691
H     -0.41505162     1.94073293     1.05214357
H      0.71818265    -0.29068761     0.95460939
H     -0.90454296    -0.39033830     0.28974745
H      1.58979863     0.00793745    -1.42966734
H      1.84387320    -2.54397560    -1.12491086
H     -0.30674048    -3.87891877    -1.31170865
H     -1.26223386    -2.43943118    -0.73600749
H      0.18434461    -2.65570132    -3.48018625
H      0.19980347    -0.06605362    -3.30614516
H     -1.71792051     0.65396134    -2.36080185
      19
Molecule      19288 -1771.27850829   CCC1C2NC2C1O
C     -0.05396346     1.57512162     0.02418903
C      0.15596955     0.05841708     0.09579941
C      0.72615720    -0.52072896    -1.19291717
C      0.86536832    -2.04012162    -1.33120989
N     -0.51459706    -2.59503918    -1.34342958
C      0.08359981    -2.06089283    -2.59519604
C     -0.18350554    -0.55185727    -2.50352314
O     -1.52897471    -0.17714711    -2.39143739
H      0.88742196     2.09760511    -0.18230735
H     -0.76275010     1.82629688    -0.76950780
H     -0.44794575     1.96443741     0.96829824
H      0.83672257    -0.18603159     0.92230602
H     -0.79212649    -0.43885513     0.32497103
H      1.67779243    -0.03574420    -1.43952561
H      1.69995034    -2.66382573    -1.03398838
H     -0.44219441    -3.61021257    -1.37741614
H      0.17591045    -2.68550894    -3.47531923
H      0.24902560     0.02734302    -3.32156911
H     -1.93041158    -0.84435169    -1.81714105
      20
Molecule      19289 -1891.69192780   CCC1C2OC2C1C
C     -0.18567279     1.53934115    -0.04246760
C     -0.17103070     0.01106683     0.07236300
C      0.72965597    -0.51649699     1.18583528
C      0.75194147    -2.03445395     1.41401204
O      1.35452888    -2.64194144     0.26177335
C      2.21217902    -2.09653490     1.27406843
C      2.31649792    -0.58444725     1.01685059
C      2.98150440    -0.16908691    -0.28898123
H      0.80835565     1.94044548    -0.26309584
H     -0.85859523     1.86814517    -0.84065390
H     -0.52692897     2.00209132     0.89069028
H     -1.19332040    -0.34098737     0.26727219
H      0.12411050    -0.43999181    -0.88048448
H      0.49583371    -0.00290276     2.12595026
H      0.06958590    -2.64884875     1.99145041
H      2.93747410    -2.76934811     1.71833464
H      2.79224950    -0.08149052     1.86481213
H      2.54876573    -0.70837857    -1.13508998
H      2.88067136     0.90451517    -0.47420396
H      4.05298673    -0.39792673    -0.25933567
      18
Molecule      19290 -1708.16611593   CCC1C2OC2C1O
C      0.00787533     1.52930021    -0.08957148
C     -0.11627472     0.00781451     0.04857627
C      0.69924865    -0.55134613     1.20805334
C      0.79182157    -2.07259599     1.37039351
O      1.51226333    -2.58423453     0.23339252
C      2.26223344    -2.06065250     1.34462780
C      2.29264414    -0.54183612     1.11502613
O      2.89400049    -0.11846744    -0.07777142
H      1.04738074     1.81466494    -0.27170170
H     -0.59843653     1.89984047    -0.92193354
H     -0.33066790     2.03883891     0.81987707
H     -1.16871748    -0.26995950     0.19302865
H      0.20005389    -0.47790713    -0.88094486
H      0.39476433    -0.08569244     2.15279113
H      0.11380823    -2.75925592     1.86411573
H      2.99314447    -2.71911347     1.79981617
H      2.75139911     0.02341403     1.92903182
H      2.62039753    -0.75250172    -0.75315791
      20
Molecule      19291 -1888.21552535   COC1C2CC2C1C
C     -0.09155017     1.35221768     0.00651751
O      0.25661627    -0.00840269     0.13351301
C      0.70673877    -0.59841985    -1.06261062
C      1.37521463    -1.95029526    -0.87124529
C      0.39108476    -2.95876138    -0.34728716
C      0.35223685    -2.60714396    -1.80646920
C     -0.35548891    -1.26324778    -2.03515862
C     -1.84106602    -1.15446043    -1.71103502
H      0.75979523     1.95513699    -0.34721664
H     -0.93232307     1.50861131    -0.68448849
H     -0.38473459     1.70637633     0.99807197
H      1.34857737     0.10749821    -1.60836756
H      2.44486710    -2.10733045    -0.80657880
H      0.81851492    -3.93011188    -0.11976034
H     -0.39795721    -2.65251161     0.33164770
H      0.53544400    -3.34778081    -2.57556966
H     -0.17539301    -0.90989833    -3.05564622
H     -2.04440348    -1.37273044    -0.65963846
H     -2.22174776    -0.14878899    -1.91883111
H     -2.41889628    -1.85811513    -2.32054463
      18
Molecule      19292 -1704.69536106   COC1C2CC2C1O
C     -0.19084514     1.32662523    -0.07642723
O      0.17990067    -0.03226580     0.08465227
C      0.73583818    -0.59918777    -1.08125010
C      1.34648707    -1.97657949    -0.87888378
C      0.30822248    -2.93899089    -0.37856111
C      0.31603809    -2.60104412    -1.84079374
C     -0.30971302    -1.22307538    -2.08554214
O     -1.66721964    -1.01365731    -1.78861417
H      0.68120923     1.94879526    -0.32801387
H     -0.95084974     1.45177821    -0.85825631
H     -0.59993606     1.66353418     0.87920667
H      1.41735093     0.11162337    -1.56651200
H      2.40687810    -2.17754591    -0.79570213
H      0.68105916    -3.92849960    -0.13565828
H     -0.48614155    -2.59868876     0.27833737
H      0.47857960    -3.35648567    -2.59966536
H     -0.15278998    -0.88035856    -3.11133919
H     -1.73748371    -0.98388299    -0.82672279
      19
Molecule      19293 -1762.01270347   COC1C2CN2C1C
C     -0.10955757     1.31871092     0.05068704
O      0.25862346    -0.04126169     0.14618119
C      0.70055105    -0.59574291    -1.06756894
C      1.31893996    -1.97302321    -0.92393511
C      0.31547720    -2.95676822    -0.47703310
N      0.34108484    -2.60406753    -1.90745891
C     -0.33686127    -1.25794402    -2.04335449
C     -1.82400343    -1.20378230    -1.74107239
H      0.72969931     1.93930376    -0.29980441
H     -0.95996334     1.47449852    -0.62852207
H     -0.39681476     1.64712936     1.05234774
H      1.35514545     0.11344715    -1.59226567
H      2.38139606    -2.18892239    -0.95576590
H      0.66606179    -3.96812421    -0.29623697
H     -0.50787710    -2.64281072     0.15580868
H     -0.15668967    -0.92486857    -3.06952968
H     -2.03936687    -1.32703605    -0.67717164
H     -2.24435004    -0.24210924    -2.05340563
H     -2.34380196    -1.99245536    -2.29521752
      19
Molecule      19294 -1760.78529495   COC1C2NC2C1C
C     -0.06654877     1.38655077    -0.01883940
O      0.26331139     0.02349260     0.13214467
C      0.70376486    -0.58544445    -1.04746316
C      1.35115051    -1.95109489    -0.87265313
N      0.30129663    -2.89661527    -0.42083374
C      0.41255363    -2.56164268    -1.85777797
C     -0.34995854    -1.24089338    -2.04894927
C     -1.82295424    -1.22543249    -1.66641476
H      0.79497748     1.97433239    -0.37419129
H     -0.89934366     1.54108004    -0.71981260
H     -0.36453857     1.75807276     0.96460344
H      1.37484614     0.08838718    -1.60130076
H      2.39732032    -2.15664872    -0.68105404
H      0.76323956    -3.79508230    -0.28315625
H      0.60530378    -3.32792493    -2.59854610
H     -0.20047198    -0.84238033    -3.05710098
H     -1.95409561    -1.59122594    -0.64687127
H     -2.24144265    -0.21577990    -1.73053637
H     -2.40199899    -1.86558892    -2.34164147
      17
Molecule      19295 -1578.39841276   COC1C2NC2C1O
C     -0.18813220     1.34782089    -0.11583293
O      0.31215527     0.04229179     0.10910701
C      0.78193660    -0.57121911    -1.05093044
C      1.31217413    -1.98357138    -0.86538366
N      0.15773141    -2.83154739    -0.47525954
C      0.38480698    -2.52150004    -1.90593604
C     -0.29164103    -1.15264142    -2.08214073
O     -1.63166309    -1.06958437    -1.69923449
H      0.58832307     2.00824909    -0.53383291
H     -1.04998956     1.33619632    -0.79360302
H     -0.49871513     1.74249379     0.85449036
H      1.51295195     0.06342213    -1.57671258
H      2.32300414    -2.28381627    -0.61994098
H      0.51318814    -3.76901497    -0.29757026
H      0.54008981    -3.30697049    -2.63474075
H     -0.19913101    -0.72708537    -3.08307997
H     -1.67627468    -1.53066151    -0.84878100
      18
Molecule      19296 -1698.86579809   COC1C2OC2C1C
C     -0.06343658     1.38889946    -0.01847420
O      0.25679935     0.02126163     0.12441056
C      0.70169211    -0.58261405    -1.05391311
C      1.32987008    -1.96160946    -0.87329163
O      0.30864788    -2.87926306    -0.47002898
C      0.40713372    -2.55477528    -1.85848537
C     -0.34985889    -1.23144721    -2.06315217
C     -1.82029864    -1.22590901    -1.67147410
H      0.80675739     1.97356387    -0.35585379
H     -0.88521082     1.55326361    -0.72976280
H     -0.37292493     1.75184443     0.96435681
H      1.38698027     0.08224955    -1.60189066
H      2.35101832    -2.21170195    -0.60938151
H      0.56739891    -3.37122428    -2.55315156
H     -0.20115506    -0.83370680    -3.07196636
H     -1.94173394    -1.60046333    -0.65354192
H     -2.24313308    -0.21763140    -1.72025252
H     -2.40274750    -1.86155430    -2.34755471
      16
Molecule      19297 -1515.01493631   COC1C2OC2C1O
C     -0.03773272     1.34761859     0.21278739
O     -0.06127585     0.02536891    -0.29829722
C     -1.29291153    -0.60478586    -0.13375791
C     -1.34935234    -2.03148977    -0.66586518
O     -0.44928010    -2.82465643     0.12132736
C     -1.75731560    -2.56712824     0.64922056
C     -1.63974706    -1.18471817     1.31411901
O     -0.64770416    -1.05208646     2.28787458
H      0.95806663     1.74883045     0.01135243
H     -0.78409369     1.98284380    -0.28901573
H     -0.22241358     1.36329525     1.29341461
H     -2.12343001     0.00673362    -0.52029348
H     -1.56873451    -2.38403444    -1.66639204
H     -2.37372267    -3.42308171     0.89742723
H     -2.57329361    -0.79465095     1.72456430
H      0.15186505    -1.42674325     1.89392859
      17
Molecule      19298 -1578.93179581   OCC1C(O)C2CN12
O      0.84516481    -0.67628814    -1.12650909
C      0.20083132    -0.04455024    -0.03160733
C     -1.26820832    -0.42675026     0.00434742
C     -2.26584794     0.26076308     0.97051988
O     -1.68942661     1.28600080     1.75177183
C     -3.06004987     0.66534827    -0.27630497
C     -2.20676774     1.44961447    -1.18505284
N     -2.07739191    -0.02287575    -1.21512364
H      0.29620112    -0.51806658    -1.90332757
H      0.69583941    -0.39970316     0.87816203
H      0.33213365     1.04573013    -0.06104079
H     -1.33774742    -1.51536578     0.07708741
H     -2.80217682    -0.46139224     1.59813841
H     -2.38615604     1.71454237     2.25979035
H     -4.13254788     0.56275576    -0.40777690
H     -2.66514227     1.83829552    -2.08865932
H     -1.41485853     2.06547544    -0.77061411
      18
Molecule      19299 -1707.50660348   OCC1C2CC2C1O
O     -0.06907179     1.36799694     0.29799375
C      0.02631659     0.02100310    -0.18530822
C     -1.35795667    -0.58798482    -0.04635863
C     -1.52565981    -2.11113293    -0.10876734
C     -0.84316536    -2.79224667     1.04676735
C     -2.16416672    -2.12589494     1.28852065
C     -1.97992954    -0.61324021     1.40046988
O     -1.15088785    -0.19549506     2.46013897
H      0.80420184     1.76884026     0.25212136
H      0.35067717     0.00520221    -1.23648215
H      0.76101862    -0.54441460     0.40152197
H     -2.03923665    -0.07810662    -0.73344613
H     -1.83494157    -2.66246704    -0.98850412
H     -0.87540953    -3.87657247     1.01695781
H      0.05468301    -2.38540914     1.49981886
H     -3.03216708    -2.67364332     1.63315862
H     -2.94378654    -0.08721960     1.41916185
H     -0.78782405     0.65810285     2.18635822
      17
Molecule      19300 -1584.49905982   OCC1C2NC2C1O
O      0.05408740     1.38043097     0.17531693
C      0.02941149     0.02809582    -0.25055470
C     -1.36973329    -0.56376173    -0.10669988
C     -1.55436904    -2.08559437    -0.07830525
N     -0.83974597    -2.57489398     1.13191435
C     -2.21947215    -2.03968433     1.25274065
C     -2.00878222    -0.52322187     1.34581302
O     -1.18330958    -0.08067456     2.40036498
H     -0.19396456     1.35969602     1.10924775
H      0.34087744     0.02277497    -1.30108523
H      0.75081837    -0.58686107     0.30599779
H     -2.05544142    -0.09337065    -0.81710541
H     -1.73972450    -2.75495513    -0.90910069
H     -0.89942066    -3.59124175     1.14332034
H     -3.01604743    -2.64405300     1.66859541
H     -2.92998820     0.05954729     1.38615862
H     -0.50798044    -0.76886059     2.49418823
      16
Molecule      19301 -1521.03024208   OCC1C2OC2C1O
O      0.09775986     1.33225506     0.21199212
C      0.05492140    -0.02640525    -0.18668667
C     -1.36264426    -0.58210814    -0.08550882
C     -1.56820940    -2.10160242    -0.04549035
O     -0.91839067    -2.58985132     1.14421779
C     -2.24386483    -2.04628532     1.26202002
C     -2.04021765    -0.52682229     1.34923822
O     -1.24766440    -0.07206162     2.42359599
H     -0.18743652     1.34239550     1.13512662
H      0.40698198    -0.06264356    -1.22335627
H      0.73955071    -0.64775024     0.40946351
H     -2.01523668    -0.10358774    -0.82158761
H     -1.69129873    -2.80955605    -0.85625801
H     -3.00123291    -2.68123523     1.70666970
H     -2.96433912     0.05351219     1.35782311
H     -0.56507688    -0.74476533     2.55142793
      22
Molecule      19302 -2077.65812400   C(CC1CC1)C1CC1
C     -0.05068678     1.52675557     0.19643347
C      0.03721360    -0.00680259     0.18807658
C     -1.31765075    -0.68243557     0.19889829
C     -2.06351231    -0.91707277    -1.09193520
C     -1.48315527    -2.08414390    -0.32885519
C      1.30419024     2.20241380     0.18956694
C      2.02658078     2.45023592    -1.11210595
C      1.46014814     3.60942221    -0.32686463
H     -0.62773377     1.86078483    -0.67607771
H     -0.61988837     1.85159658     1.07877525
H      0.59845122    -0.33217039    -0.69791625
H      0.62214456    -0.34029116     1.05679933
H     -1.93590610    -0.42742370     1.05707619
H     -3.14077095    -0.79287939    -1.10323841
H     -1.57481872    -0.62651105    -2.01675712
H     -0.60802502    -2.57436653    -0.74331218
H     -2.16478982    -2.75454879     0.18312355
H      1.93785902     1.93882218     1.03379717
H      3.10345631     2.32634193    -1.14415559
H      1.52122977     2.16897200    -2.03083037
H      0.57767306     4.10367834    -0.72043277
H      2.15095015     4.27471610     0.17946245
      20
Molecule      19303 -1890.14323443   C(CC1CO1)C1CC1
C      0.01149824     1.47113248     0.20840438
C     -0.02114450     0.02344128    -0.30653991
C     -1.39975408    -0.58348601    -0.22920106
C     -1.63052544    -1.99371482     0.10541587
O     -1.85868769    -0.96710815     1.07240889
C      1.38925020     2.09338935     0.13964882
C      1.87799219     2.73234937    -1.13748617
C      1.55629998     3.58874602     0.06420847
H     -0.69036612     2.08163345    -0.37639902
H     -0.35614693     1.48461217     1.24208871
H      0.32568173    -0.00642794    -1.34796781
H      0.67134274    -0.59333113     0.27902268
H     -2.16395018    -0.07943110    -0.82584865
H     -2.52276388    -2.50226302    -0.25802340
H     -0.77842867    -2.64268441     0.30550240
H      2.14462653     1.56523787     0.71757119
H      2.91758649     2.60744649    -1.41956141
H      1.19292896     2.76838197    -1.97896052
H      0.65766855     4.19598086     0.02569962
H      2.37667648     4.04695499     0.60545937
      18
Molecule      19304 -1702.41875670   C(CC1CO1)C1CO1
C     -0.08210638     1.52750484    -0.25884021
C      0.06039861    -0.00268596    -0.26722146
C     -1.27648956    -0.70147352    -0.26435654
C     -1.52323993    -1.93173560     0.49671816
O     -2.00815488    -0.67227456     0.96566269
C      1.25476165     2.22622524    -0.27320812
C      1.51603984     3.44800537     0.49665495
O      2.00918035     2.18338913     0.94257686
H     -0.66291940     1.85547696    -1.13180126
H     -0.64040022     1.82906117     0.63375723
H      0.62563341    -0.32250575    -1.15334938
H      0.63438831    -0.31242263     0.61250973
H     -1.89936855    -0.52119243    -1.14389475
H     -2.28689532    -2.63421002     0.16517928
H     -0.71525757    -2.36826907     1.08279949
H      1.86113336     2.05553453    -1.16609240
H      2.27362727     4.15400573     0.15874027
H      0.71925288     3.87813991     1.10247144
      21
Molecule      19305 -1948.83796013   C(CN1CC1)C1CC1
C     -0.03068897     1.49156351     0.20754050
C      0.11178887    -0.03236098     0.18805149
N     -1.19282412    -0.68118629     0.26898282
C     -1.86337681    -0.94219969    -1.00064326
C     -1.26399331    -2.05453227    -0.21298193
C      1.30458803     2.20365692     0.19250677
C      2.01898906     2.47019350    -1.11063647
C      1.41942812     3.61303360    -0.32785768
H     -0.62428136     1.80869256    -0.66007962
H     -0.60616232     1.77675568     1.09658587
H      0.67282952    -0.34138077    -0.71365586
H      0.69967158    -0.35951379     1.05513902
H     -2.93853191    -0.78759868    -1.01311459
H     -1.35088900    -0.65369723    -1.91791770
H     -0.35419042    -2.50584918    -0.60689826
H     -1.89276348    -2.72794291     0.36282001
H      1.94721444     1.96309897     1.03675691
H      3.09889459     2.37615711    -1.14234476
H      1.52235484     2.17275411    -2.02905089
H      0.52278321     4.08078160    -0.72161534
H      2.08991989     4.29884419     0.17819233
      19
Molecule      19306 -1761.18752852   C(CN1CC1)C1CO1
C     -0.00109419     1.48763368    -0.29234616
C      0.01944596     0.04738465     0.22740144
N     -1.31290144    -0.54141850     0.17252379
C     -1.66334579    -1.23592883    -1.06264572
C     -1.37621831    -1.99716483     0.18459968
C      1.36303353     2.12825504    -0.23837560
C      1.56075616     3.53860539     0.11594673
O      1.84300170     2.50319706     1.05835683
H     -0.36177928     1.49879032    -1.32937035
H     -0.70874682     2.07245104     0.30396352
H      0.75706771    -0.54674900    -0.34581906
H      0.34967527     0.04762701     1.27210773
H     -2.68400622    -1.10489707    -1.41033522
H     -0.91452506    -1.28198294    -1.85289763
H     -0.43748441    -2.54836779     0.22262784
H     -2.18325310    -2.43214409     0.76723811
H      2.12654858     1.65786410    -0.86242633
H      2.42846500     4.07856733    -0.26112282
H      0.69491188     4.15788369     0.34769357
      20
Molecule      19307 -1819.68333371   C(CN1CC1)N1CC1
C     -0.09656769     1.51801603     0.23482063
C      0.08464861     0.00103046     0.22474733
N     -1.21156720    -0.66510290     0.26299917
C     -1.82178850    -0.97030052    -1.02789422
C     -1.23821697    -2.05103757    -0.18669837
N      1.20021804     2.18382937     0.25491640
C      1.78502720     2.50320753    -1.04428136
C      1.21819011     3.57460686    -0.18001402
H     -0.70977782     1.82417688    -0.63333287
H     -0.64869058     1.80493075     1.13624184
H      0.68067580    -0.29555403    -0.65856451
H      0.65431673    -0.29566471     1.11197332
H     -2.89784562    -0.83576731    -1.08994809
H     -1.27468318    -0.69480719    -1.92886264
H     -0.30387440    -2.49450893    -0.52811096
H     -1.87980588    -2.72071797     0.37897881
H      2.85964478     2.36947514    -1.12890666
H      1.22031789     2.23753907    -1.93730354
H      0.27737771     4.02169105    -0.49815454
H      1.87082635     4.23812282     0.38026417
      20
Molecule      19308 -1886.33236943   C(OC1CC1)C1CC1
C     -0.13991885     1.43280415     0.14458253
O      0.03851306     0.04835478     0.40720351
C     -1.15339066    -0.66881393     0.39033461
C     -1.69562938    -1.17124036    -0.92534232
C     -1.05122260    -2.12228089     0.06593628
C      1.18747836     2.12764715     0.26409099
C      2.13912686     2.13858977    -0.90335989
C      1.42769354     3.40545944    -0.50003194
H     -0.55863030     1.57927537    -0.86459457
H     -0.86435992     1.85763015     0.85986721
H     -1.87548594    -0.35792053     1.14773765
H     -2.76971184    -1.21212034    -1.07017704
H     -1.12360208    -0.92999825    -1.81440729
H     -0.06123941    -2.49091351    -0.17686374
H     -1.67819739    -2.82070023     0.60850978
H      1.63373302     2.05918002     1.25183872
H      3.20087148     2.05511679    -0.70094163
H      1.82086617     1.64544629    -1.81584549
H      0.63434573     3.76983919    -1.14473001
H      1.99876674     4.19032538    -0.01708490
      19
Molecule      19309 -1761.01057085   C(OC1CC1)C1CN1
C      0.03317570     1.29483047    -0.25906922
O     -0.06835558     0.10323408     0.50394634
C     -1.28279457    -0.55679192     0.33270528
C     -1.45914940    -1.48233350    -0.84567209
C     -1.27432821    -2.03232457     0.55614286
C      1.40650495     1.87563600    -0.06803631
C      1.58409108     3.34898287    -0.08986019
N      1.74304326     2.59917434     1.16555615
H     -0.14862880     1.08016975    -1.32425583
H     -0.73215052     2.02262755     0.06398647
H     -2.15316267     0.01203923     0.66462250
H     -2.43412743    -1.55526183    -1.31487579
H     -0.61777385    -1.57777314    -1.52311855
H     -0.31336501    -2.47662288     0.78846491
H     -2.12074745    -2.48542932     1.05948930
H      2.21420670     1.24524598    -0.43358535
H      2.49839263     3.78010320    -0.48699994
H      0.69941775     3.96703271    -0.22552131
H      0.91044056     2.69737883     1.74245643
      18
Molecule      19310 -1696.90671353   C(OC1CC1)C1CO1
C     -0.42945940     1.76574862    -0.60535267
O     -0.92734234     0.49766587    -0.98821291
C     -1.15393121    -0.38030483     0.07749042
C     -1.33968407    -1.81759134    -0.28418896
C     -0.10060428    -1.37866248     0.47323496
C      1.01657018     1.75596479    -0.16987750
C      1.55118883     2.80734650     0.70461909
O      1.28502272     1.50032127     1.21119428
H     -0.53247101     2.39976267    -1.49367176
H     -1.03885555     2.20132000     0.20219913
H     -1.77641653     0.04130093     0.86712273
H     -2.10263754    -2.38878594     0.23253298
H     -1.21463683    -2.06901982    -1.33140229
H      0.83131469    -1.35637457    -0.07923209
H     -0.00034617    -1.63659152     1.52146552
H      1.70069555     1.25814933    -0.85848811
H      2.60227081     3.08331722     0.63598523
H      0.88966002     3.59319015     1.06857193
      18
Molecule      19311 -1803.00224949   C1CC1C#CC1CC1
C     -0.04321556     1.49650560    -0.05593963
C      1.30778588     0.85191947     0.02992774
C      0.06001485    -0.01884154     0.03741769
C     -0.33722263    -0.70066162     1.23464904
C     -0.67469271    -1.28083275     2.23817128
C     -1.06628268    -1.97219505     3.43178539
C     -2.18572250    -1.42584945     4.30586419
C     -2.41556113    -2.67179061     3.50406918
H     -0.41595937     2.01751653     0.81769018
H     -0.35986675     1.91517481    -1.00468455
H      1.92727950     0.82311506    -0.85939081
H      1.85419217     0.93442850     0.96170178
H     -0.13666385    -0.55629615    -0.88642265
H     -0.25823773    -2.46567026     3.96523284
H     -2.06517556    -1.51387063     5.37982393
H     -2.66411479    -0.51164449     3.97572829
H     -3.05026236    -2.60538280     2.62867497
H     -2.45359918    -3.62347411     4.02208547
      17
Molecule      19312 -1677.55243898   C1CC1C#CC1CN1
C     -0.15088424     1.38696130    -0.14930261
C      1.25553835     0.97008046     0.15719004
C      0.16819169    -0.08883930     0.04152402
C     -0.29072064    -0.78128515     1.20923800
C     -0.67751912    -1.36570253     2.19265076
C     -1.13837013    -2.08267446     3.34707603
C     -2.03321891    -1.40768213     4.33602689
N     -2.57104279    -2.46037001     3.47043806
H     -0.72151962     1.87158536     0.63374591
H     -0.38915169     1.71516856    -1.15472212
H      1.99407058     1.00860407    -0.63551396
H      1.64243046     1.16949588     1.14916050
H      0.19042370    -0.68405569    -0.86709104
H     -0.46876277    -2.85421429     3.71929622
H     -1.95412412    -1.67220830     5.38678905
H     -2.30070220    -0.37372135     4.13953841
H     -3.08135893    -2.03695032     2.69875805
      16
Molecule      19313 -1612.36612783   C1CC1C#CC1CO1
C     -0.16871547     1.34310393    -0.24715845
C      1.21368706     1.03906784     0.24360336
C      0.22077745    -0.09842286     0.04691579
C     -0.33436790    -0.77492180     1.18051847
C     -0.80715348    -1.34318538     2.13408564
C     -1.34810805    -2.05190523     3.25954662
C     -1.88774842    -1.35011725     4.44149583
O     -2.76516977    -1.95527423     3.50265006
H     -0.86318167     1.81292645     0.43863911
H     -0.30396270     1.61374532    -1.28807440
H      2.03948834     1.09845616    -0.45620367
H      1.46302485     1.30202111     1.26447828
H      0.39116008    -0.72640635    -0.82276808
H     -0.95239984    -3.05550386     3.41379878
H     -1.82962557    -1.83148816     5.41731419
H     -1.88669777    -0.26164085     4.45167065
      16
Molecule      19314 -1550.25524058   C1NC1C#CC1CN1
C     -0.32604512     1.25235408    -0.33358281
N      0.92529348     1.29820854     0.42530937
C      0.29705529    -0.01853247     0.14720279
C     -0.23191914    -0.75711085     1.25913412
C     -0.68006672    -1.39816912     2.17770054
C     -1.21808665    -2.17000679     3.26080997
C     -1.88536774    -1.47996565     4.40617900
N     -2.68810770    -2.25917784     3.45958450
H     -1.19073896     1.64471139     0.19234661
H     -0.31174456     1.44514456    -1.40327318
H      1.71209609     1.42823440    -0.20602012
H      0.76508568    -0.63129695    -0.62076440
H     -0.70743709    -3.10818573     3.46273338
H     -1.80219528    -1.90937991     5.40051198
H     -1.93239711    -0.39569947     4.37351816
H     -3.14209658    -1.63100434     2.80036544
      15
Molecule      19315 -1485.00304094   C1NC1C#CC1CO1
C     -0.27976163     1.31428099    -0.32217579
N      0.98102990     1.26175926     0.41971071
C      0.26022180    -0.00409124     0.13125044
C     -0.30791230    -0.71419734     1.24190837
C     -0.80058898    -1.32234614     2.15855533
C     -1.36687490    -2.06533666     3.24956719
C     -1.86570457    -1.39712717     4.46831553
O     -2.77510919    -1.91241775     3.50575290
H     -1.10961128     1.75442909     0.22126629
H     -0.26531313     1.52020705    -1.38930587
H      1.76711856     1.34560022    -0.22030819
H      0.67392919    -0.63879674    -0.64963752
H     -1.01637698    -3.09227472     3.34796885
H     -1.82640859    -1.93002614     5.41772646
H     -1.81034967    -0.31214979     4.53123926
      14
Molecule      19316 -1420.93118661   C1OC1C#CC1CO1
C     -0.27634929     1.21493719    -0.35729869
O      0.86081475     1.33483861     0.48589387
C      0.38251722     0.01137489     0.18971257
C     -0.20007355    -0.74239254     1.26482399
C     -0.67966398    -1.38951304     2.16138247
C     -1.23976378    -2.17797874     3.22348162
C     -1.76950469    -1.55457263     4.45338378
O     -2.65295264    -2.06434230     3.46437662
H     -1.22061098     1.53908563     0.07548515
H     -0.12053823     1.47090058    -1.40451301
H      1.03596342    -0.55236445    -0.47501700
H     -0.86325503    -3.19758236     3.29633885
H     -1.72830001    -2.11363255     5.38730187
H     -1.74118256    -0.47084839     4.54688025
      16
Molecule      19317 -1641.88040819   C#CC12CC1C1CC21
C      0.04988597    -1.18068133    -0.02081540
C      0.02363297     0.02386208    -0.01912379
C     -0.02857418     1.44138193     0.01216477
C      0.25683195     2.30727559    -1.20022657
C      1.13397940     2.45459203     0.00273098
C      0.48570178     3.21291140     1.18950005
C     -0.92069432     3.68480717     0.93041948
C     -0.66832858     2.22879753     1.20326587
H      0.07785204    -2.24162182    -0.02970802
H      0.71076126     1.75629603    -2.01745160
H     -0.43199591     3.07795749    -1.52656688
H      2.18863181     2.21505122    -0.02628582
H      1.06798971     3.57081852     2.02792761
H     -1.36531057     4.21196849     1.76977161
H     -1.25309137     4.06123830    -0.03026864
H     -1.09891063     1.70585484     2.04641444
      15
Molecule      19318 -1514.64721576   C#CC12CC1C1CN21
C      0.08377096    -1.16747125     0.02645081
C      0.03846927     0.03518988     0.01110411
C     -0.01676125     1.45318507    -0.00710506
C      0.26164257     2.27504912    -1.24853473
C      1.09538861     2.50541253    -0.02702555
C      0.32864137     3.22107712     1.09452280
C     -1.08137005     3.54140783     0.79069832
N     -0.72960005     2.15384090     1.15535115
H      0.12319554    -2.22818110     0.04523032
H      0.75937668     1.69320978    -2.01704626
H     -0.43105861     3.00956789    -1.64299336
H      2.16337322     2.33849358    -0.00120735
H      0.82018891     3.55238310     2.00310679
H     -1.64968152     4.02227879     1.58214393
H     -1.42250449     3.79458357    -0.20578009
      15
Molecule      19319 -1517.19051164   C#CC12CC1C1NC21
C      0.04911769    -1.19210790    -0.03593325
C      0.02773973     0.01245791    -0.02335499
C     -0.01733663     1.42868886     0.02477193
C      0.23032452     2.33606029    -1.16690511
C      1.15055950     2.44163227     0.00906431
C      0.49979449     3.17295991     1.21597320
N     -0.86187330     3.62464691     0.82568058
C     -0.62283655     2.22158824     1.23464572
H      0.07068812    -2.25304693    -0.05669284
H      0.64764697     1.81992628    -2.02457839
H     -0.47344916     3.12854537    -1.38556693
H      2.20401571     2.20191212    -0.04017858
H      1.03806102     3.63758818     2.03079751
H     -1.26170702     4.10643604     1.63017870
H     -1.15129156     1.76138041     2.05856028
      14
Molecule      19320 -1455.68768108   C#CC12CC1C1OC21
C      0.04334937    -1.19563470    -0.02573842
C      0.03201373     0.00891972    -0.02255694
C     -0.00791527     1.42468346     0.01840105
C      0.23806318     2.33801069    -1.16770273
C      1.16122832     2.43540747     0.00743285
C      0.49160875     3.17323591     1.20570287
O     -0.82894534     3.59452903     0.82684013
C     -0.62243921     2.23704698     1.22038816
H      0.05774012    -2.25699888    -0.03724061
H      0.64981838     1.83160848    -2.03346296
H     -0.46476287     3.13474069    -1.37482045
H      2.21464607     2.19594895    -0.03735006
H      0.98780775     3.71946840     1.99747396
H     -1.23113324     1.82770911     2.01685736
      15
Molecule      19321 -1515.27598025   C#CC12CC1N1CC21
C      0.01521473    -1.17507332    -0.02027147
C     -0.00147661     0.02897839    -0.02693923
C     -0.04468686     1.44698735    -0.01166423
C      0.26090172     2.31908874    -1.21465714
C      1.08643001     2.48013271     0.02041936
N      0.49116369     3.21866657     1.19823403
C     -0.86963697     3.70281002     0.87671909
C     -0.66945135     2.26654000     1.14677316
H      0.03704557    -2.23637261    -0.01834799
H      0.77900224     1.77880201    -2.00033274
H     -0.43850275     3.05840619    -1.58706435
H      2.15604574     2.31796113     0.04083344
H     -1.27953487     4.29502878     1.69007487
H     -1.11382682     4.08335286    -0.10761475
H     -1.01858135     1.77252161     2.04712750
      15
Molecule      19322 -1514.37299413   C#CC12CN1C1CC21
C      0.09883625    -1.15129300     0.04746590
C      0.02347111     0.04823231    -0.01354480
C     -0.12100065     1.46398812    -0.06309772
C      0.25477688     2.29139802    -1.23997019
N      1.07299245     2.42064384    -0.02773408
C      0.32641200     3.21143327     1.03320885
C     -1.06086813     3.69844157     0.71780721
C     -0.83425136     2.25309542     1.06483392
H      0.18102694    -2.20881728     0.09673644
H      0.78749359     1.77036197    -2.02978959
H     -0.37155297     3.10442282    -1.58846486
H      0.92928887     3.61669044     1.83466925
H     -1.49452465     4.27081846     1.53294716
H     -1.38901230     4.03686161    -0.25804811
H     -1.29651150     1.75261206     1.90389610
      15
Molecule      19323 -1517.30722840   C#CC12NC1C1CC21
C      0.04002084    -1.18817651    -0.08794267
C      0.04143040     0.01382895    -0.01022221
C      0.02130461     1.42545666     0.10194819
N      0.19810317     2.32535045    -1.08352167
C      1.13243864     2.41965386     0.05183598
C      0.47892634     3.24817091     1.19246572
C     -0.92808165     3.67181709     0.85725657
C     -0.66286812     2.24458162     1.24696031
H      0.04451340    -2.24749815    -0.15872752
H      0.64881077     1.76381252    -1.80560475
H      2.19286550     2.24230245    -0.07091111
H      1.04620015     3.66441998     2.01363576
H     -1.41120237     4.25902924     1.63220114
H     -1.20092007     3.92676335    -0.15829282
H     -1.09866268     1.76155480     2.11063559
      14
Molecule      19324 -1385.88227272   C#CC12NC1C1NC21
C      0.04252266    -1.19629714    -0.08475689
C      0.04671763     0.00625272    -0.01551763
C      0.02642363     1.41762312     0.09117602
N      0.19782039     2.33102612    -1.07880275
C      1.14305851     2.41412251     0.04396695
C      0.48341621     3.21011297     1.21430345
N     -0.88096152     3.61704062     0.79893722
C     -0.62786701     2.23853629     1.26349947
H      0.04366506    -2.25595377    -0.15173770
H      0.64947186     1.77183645    -1.80377829
H      2.20309342     2.23310054    -0.07555995
H      1.01696516     3.70562107     2.01376203
H     -1.28741339     4.11698176     1.59061969
H     -1.14551802     1.79444253     2.10281136
      13
Molecule      19325 -1324.38257970   C#CC12NC1C1OC21
C      0.03601855    -1.19871081    -0.07542049
C      0.05141164     0.00422606    -0.01700936
C      0.03576991     1.41513202     0.08146210
N      0.20754820     2.33377172    -1.08255079
C      1.15449324     2.40836466     0.03967322
C      0.47331044     3.21415106     1.20207429
O     -0.84359732     3.58802830     0.79524228
C     -0.63017673     2.25939750     1.24582053
H      0.02900300    -2.25901528    -0.13157191
H      0.65566996     1.78040283    -1.81408854
H      2.21436983     2.22400607    -0.07291576
H      0.96163646     3.79464394     1.97400648
H     -1.23521734     1.86725891     2.05350812
      14
Molecule      19326 -1454.54122128   C#CC12OC1C1CC21
C      0.00254564    -1.18065286    -0.11584788
C      0.04115767     0.01851166    -0.03025848
C      0.05575310     1.42831635     0.12584779
O      0.20801882     2.28000750    -1.03247692
C      1.12466019     2.43680138     0.05021799
C      0.46687298     3.27804193     1.18540807
C     -0.95015428     3.65264337     0.83560566
C     -0.64768511     2.24525018     1.26781495
H     -0.02338526    -2.23859890    -0.20431788
H      2.18125729     2.33054323    -0.16398793
H      1.02627991     3.72815396     1.99356653
H     -1.45512824     4.25297418     1.58561180
H     -1.22248106     3.86472915    -0.19023950
H     -1.06758474     1.77236052     2.14442446
      13
Molecule      19327 -1322.99076370   C#CC12OC1C1NC21
C      0.00405370    -1.18881758    -0.11618559
C      0.04718560     0.01074601    -0.03742344
C      0.06252165     1.42034585     0.11558111
O      0.20661762     2.28379409    -1.02243864
C      1.13434098     2.43257760     0.04115473
C      0.46799916     3.24438356     1.20827545
N     -0.90588194     3.59646031     0.77714423
C     -0.61429007     2.24208649     1.28636850
H     -0.02709292    -2.24693890    -0.20129983
H      2.19080609     2.32766673    -0.17388440
H      0.98918289     3.77411872     1.99337776
H     -1.33166118     4.11177257     1.54848132
H     -1.11535570     1.80651272     2.13966143
      12
Molecule      19328 -1260.57553437   C#CC12OC1C1OC21
C      0.00324826    -1.19302139    -0.10781131
C      0.05546299     0.00674021    -0.03837260
C      0.07212938     1.41548133     0.10754411
O      0.21760065     2.28496249    -1.02448639
C      1.14577891     2.42525383     0.03892222
C      0.45648084     3.24590083     1.20045450
O     -0.86929890     3.56642069     0.78089573
C     -0.61762080     2.25964977     1.27203589
H     -0.03376914    -2.25179386    -0.18372057
H      2.20312675     2.31609273    -0.16786522
H      0.92990294     3.85724852     1.95725495
H     -1.20635454     1.87158153     2.09316529
      15
Molecule      19329 -1559.73502613   N#CC12CC1C1CC21
N      0.09389923    -1.13003097    -0.03276240
C      0.04328213     0.02761315    -0.02149570
C     -0.02879337     1.44634156     0.01304168
C      0.26327226     2.30545816    -1.20275143
C      1.13386709     2.45808929     0.00134867
C      0.48457112     3.21507941     1.18889588
C     -0.92538278     3.67609237     0.93101585
C     -0.66457904     2.22376913     1.20923634
H      0.72025674     1.75456104    -2.01835363
H     -0.43485320     3.06668606    -1.52918764
H      2.18632066     2.20974733    -0.02216168
H      1.06882233     3.57706354     2.02366852
H     -1.37082286     4.20214376     1.77014471
H     -1.26324139     4.04658262    -0.02975489
H     -1.08901068     1.69721042     2.05284257
      14
Molecule      19330 -1431.25057982   N#CC12CC1C1CN21
N      0.13582414    -1.11579527     0.01906331
C      0.06224724     0.03944057     0.01457768
C     -0.01342670     1.46189020    -0.00453665
C      0.26854611     2.27225722    -1.25244214
C      1.09651543     2.51239906    -0.03100419
C      0.32732003     3.22717462     1.09209916
C     -1.08703475     3.53140905     0.79132221
N     -0.72190301     2.14800696     1.15809035
H      0.77117684     1.68989100    -2.01765319
H     -0.43522079     2.99394373    -1.64896155
H      2.16319005     2.33987052    -0.00069187
H      0.81961503     3.56255025     1.99809568
H     -1.65579086     4.00663218     1.58521563
H     -1.43582391     3.77801800    -0.20397366
      14
Molecule      19331 -1434.94221803   N#CC12CC1C1NC21
N      0.09069898    -1.14299552    -0.05142643
C      0.04744514     0.01476361    -0.02942590
C     -0.01707077     1.43197274     0.02520272
C      0.23527871     2.33568698    -1.16925058
C      1.15012726     2.44346011     0.00735631
C      0.49782706     3.17346260     1.21607654
N     -0.86620986     3.61082589     0.82521230
C     -0.61964329     2.21482585     1.24080870
H      0.65335387     1.82124268    -2.02745014
H     -0.47867580     3.11987807    -1.38308996
H      2.20161872     2.19550394    -0.03757293
H      1.03672166     3.64225511     2.02751987
H     -1.27304738     4.09764971     1.62262913
H     -1.14209394     1.74970248     2.06525973
      13
Molecule      19332 -1372.79179769   N#CC12CC1C1OC21
N      0.08421545    -1.14854930    -0.03934280
C      0.05008995     0.00949318    -0.02565907
C     -0.00878783     1.42657753     0.02170259
C      0.24256149     2.33407643    -1.16885466
C      1.15989991     2.43471804     0.00702958
C      0.48884992     3.17440655     1.20534554
O     -0.83462408     3.58187565     0.82472499
C     -0.62123064     2.23253114     1.22780469
H      0.65444875     1.82748150    -2.03433283
H     -0.46975166     3.12249166    -1.37359281
H      2.21134190     2.18653350    -0.03266198
H      0.98462703     3.72847474     1.99129870
H     -1.22604799     1.81934009     2.02468443
      14
Molecule      19333 -1432.23639720   N#CC12CC1N1CC21
N      0.04974707    -1.12533765    -0.03511691
C      0.01194933     0.03224757    -0.02969627
C     -0.04789555     1.45204069    -0.01109537
C      0.26673501     2.31692041    -1.21658072
C      1.08615285     2.48166379     0.01964346
N      0.49146261     3.22003545     1.19583087
C     -0.87357946     3.69673020     0.87677761
C     -0.66691109     2.26359160     1.15302442
H      0.78704484     1.77562049    -2.00017638
H     -0.44007828     3.04817276    -1.58875865
H      2.15335544     2.30670659     0.04540335
H     -1.28193840     4.28879899     1.69047934
H     -1.12372331     4.07226796    -0.10778997
H     -1.00954870     1.76687005     2.05388844
      14
Molecule      19334 -1430.54400416   N#CC12CN1C1CC21
N      0.14524329    -1.10146336     0.05426137
C      0.05306775     0.05078334     0.00036673
C     -0.11458534     1.47078561    -0.05395971
C      0.25932089     2.28488757    -1.24151329
N      1.06957258     2.42295782    -0.02772142
C      0.32368010     3.22078459     1.03276624
C     -1.06758691     3.69091447     0.71498634
C     -0.83006922     2.25135520     1.07484677
H      0.79539812     1.76104477    -2.02710338
H     -0.37966162     3.08595079    -1.59268318
H      0.92989000     3.63443396     1.82678224
H     -1.50502067     4.26482669     1.52664742
H     -1.40079979     4.01826399    -0.26273029
H     -1.28638675     1.75044052     1.91657777
      14
Molecule      19335 -1433.57738493   N#CC12NC1C1CC21
N      0.08704265    -1.13418882    -0.12767072
C      0.05846192     0.02057490    -0.03852584
C      0.01574027     1.43439695     0.08488316
N      0.20440173     2.33688251    -1.09014782
C      1.13279012     2.42322010     0.04630675
C      0.47751982     3.23900633     1.19560010
C     -0.92994166     3.66271452     0.86345760
C     -0.66417324     2.23358025     1.24239440
H      0.65406658     1.79054087    -1.82468860
H      2.19134839     2.23280505    -0.06963737
H      1.04650503     3.64689696     2.01926182
H     -1.41325797     4.24071442     1.64469163
H     -1.20498186     3.92709082    -0.14893239
H     -1.09850513     1.73814212     2.09926193
      13
Molecule      19336 -1302.02692736   N#CC12NC1C1NC21
N      0.09107353    -1.14316074    -0.12323951
C      0.06530015     0.01246152    -0.04398602
C      0.02146684     1.42578190     0.07559770
N      0.20254810     2.34344198    -1.08413907
C      1.14305541     2.41743412     0.03798343
C      0.48209799     3.20047063     1.21863686
N     -0.88134545     3.60417024     0.80469720
C     -0.62848011     2.22701222     1.26168586
H      0.65093083     1.79977363    -1.82294095
H      2.20131409     2.22443634    -0.07601933
H      1.01767170     3.68912603     2.02041773
H     -1.29431782     4.10306402     1.59303157
H     -1.14414883     1.77000913     2.09470377
      12
Molecule      19337 -1239.92859031   N#CC12NC1C1OC21
N      0.08253327    -1.14823999    -0.11209196
C      0.06778599     0.00805291    -0.04142633
C      0.02914866     1.42124278     0.06988807
N      0.21082118     2.34272152    -1.08474904
C      1.15348559     2.40823911     0.03628278
C      0.47190042     3.20446429     1.20735355
O     -0.84533675     3.57561255     0.80165119
C     -0.63210139     2.24966998     1.24762676
H      0.65413545     1.80435471    -1.83029796
H      2.21135793     2.21089735    -0.07122713
H      0.96189466     3.78215769     1.97973417
H     -1.23661387     1.84641508     2.04961505
      13
Molecule      19338 -1369.56012393   N#CC12OC1C1CC21
N      0.03719083    -1.13282510    -0.13377626
C      0.05034807     0.02048921    -0.04545692
C      0.04751628     1.43664076     0.12068442
O      0.20885845     2.27832808    -1.03268232
C      1.12490213     2.43478687     0.05129226
C      0.46718340     3.27147072     1.18937512
C     -0.94942074     3.64810455     0.84095304
C     -0.64984571     2.24030467     1.27084187
H      2.18020850     2.31317072    -0.15859701
H      1.02983424     3.71693606     1.99746262
H     -1.45196179     4.24574022     1.59427723
H     -1.22492513     3.86502564    -0.18290456
H     -1.06867417     1.76029354     2.14372746
      12
Molecule      19339 -1237.86094661   N#CC12OC1C1NC21
N      0.03976659    -1.14180588    -0.13343052
C      0.05675868     0.01214807    -0.05395931
C      0.05427538     1.42777045     0.10990413
O      0.20723127     2.28314459    -1.02318181
C      1.13422303     2.42978476     0.04143737
C      0.46805243     3.23746286     1.21291141
N     -0.90380042     3.58776061     0.78136791
C     -0.61629048     2.23655987     1.29059225
H      2.18940891     2.30933956    -0.16955369
H      0.99305384     3.76345609     1.99747013
H     -1.33503209     4.10786853     1.54574612
H     -1.11630549     1.79314822     2.13993458
      11
Molecule      19340 -1174.79122490   N#CC12OC1C1OC21
N      0.03660926    -1.14825264    -0.12452326
C      0.06322233     0.00600916    -0.05185029
C      0.06196365     1.42100654     0.10466250
O      0.21598346     2.28099425    -1.02336803
C      1.14465387     2.41913145     0.04003246
C      0.45724393     3.23914622     1.20427807
O     -0.86783978     3.55879596     0.78385207
C     -0.62059027     2.25672306     1.27840585
H      2.20023293     2.29266949    -0.16403270
H      0.93442958     3.85086051     1.95781708
H     -1.20991630     1.86354096     2.09610919
      16
Molecule      19341 -1620.86574358   O=CC12CC1C1CC21
O     -0.10715045     0.02005435    -0.03070096
C      0.01626269     1.22558276    -0.04128763
C      1.28771599     1.92950252     0.06035190
C      1.37418434     3.41202411     0.37016957
C      1.79855427     2.97748997    -0.98299619
C      3.14636235     2.22213482    -1.04654787
C      3.83913739     2.07587870     0.28176632
C      2.65279119     1.20811244    -0.02387062
H     -0.86718975     1.89752195    -0.15260452
H      0.40766955     3.90735704     0.40419224
H      2.07213339     3.77443375     1.11565800
H      1.25955543     3.27538085    -1.87305958
H      3.64694941     2.03053127    -1.98590705
H      4.78921658     1.55357470     0.22103966
H      3.82847553     2.85040943     1.04087152
H      2.69968978     0.12945916    -0.07029282
      15
Molecule      19342 -1493.30122616   O=CC12CC1C1CN21
O     -0.89155869     1.20926379    -0.01003476
C      0.26071445     0.84745330    -0.10016606
C      1.42071277     1.73482583     0.05622630
C      1.30978193     3.09846438     0.70366212
C      1.71542494     3.03330321    -0.72393204
C      3.12727708     2.46697569    -0.93954770
C      3.84439924     2.06820003     0.29154111
N      2.79746194     1.17622956    -0.24067719
H      0.53402682    -0.20354247    -0.33398089
H      0.26856479     3.36478877     0.85430337
H      1.97671778     3.41967062     1.49483277
H      1.11113758     3.43403209    -1.52654061
H      3.59694243     2.45378553    -1.91718208
H      4.83627371     1.64693461     0.15544154
H      3.71189026     2.58366672     1.23530913
      15
Molecule      19343 -1495.89723283   O=CC12CC1C1NC21
O     -0.12850987     0.02102380    -0.00327044
C      0.00216504     1.22572453    -0.03219152
C      1.28046703     1.91846734     0.04109917
C      1.42311916     3.39411835     0.37452538
C      1.78552928     2.97393635    -1.00123764
C      3.12129368     2.18715364    -1.07260446
N      3.72700012     2.14795580     0.28203540
C      2.64772966     1.20010722    -0.08334177
H     -0.87796779     1.90228040    -0.13728435
H      0.47846109     3.92248021     0.46205120
H      2.19176057     3.68226221     1.07985697
H      1.23866708     3.28917772    -1.88000260
H      3.71405102     2.05286564    -1.96700497
H      4.60898011     1.64367883     0.20043915
H      2.77062196     0.12744329    -0.04092686
      14
Molecule      19344 -1433.49078863   O=CC12CC1C1OC21
O     -0.11491033     0.01280721     0.00026383
C     -0.00146131     1.21836808    -0.03127675
C      1.27308036     1.92342855     0.02861262
C      1.41944975     3.39757033     0.36427497
C      1.77583492     2.97603041    -1.01332371
C      3.12456837     2.19579227    -1.06205807
O      3.69362042     2.15051826     0.25092049
C      2.65642563     1.21981340    -0.08506066
H     -0.89122093     1.88338949    -0.12368897
H      0.47877306     3.93109299     0.45942189
H      2.19452472     3.68283232     1.06396260
H      1.23380510     3.28980272    -1.89532893
H      3.78960201     2.10819054    -1.91146849
H      2.84220742     0.16153167     0.03606925
      15
Molecule      19345 -1493.39347005   O=CC12CC1N1CC21
O     -0.07877337     0.01142345     0.02283684
C      0.01814871     1.21753014    -0.01800628
C      1.27993065     1.94512020     0.07508011
C      1.37488690     3.42894176     0.37683301
C      1.84083589     2.96218746    -0.95116012
N      3.15220581     2.22914384    -1.06319270
C      3.81018659     2.14004204     0.25905817
C      2.65370852     1.26604560    -0.00774653
H     -0.87708601     1.86872905    -0.14752767
H      0.41446546     3.93590576     0.33983563
H      2.02765904     3.79720757     1.15926477
H      1.38537221     3.28121016    -1.87967965
H      4.79101351     1.68117741     0.17716461
H      3.77074162     2.96405585     0.96196351
H      2.72879792     0.19606893    -0.15915908
      15
Molecule      19346 -1489.55436712   O=CC12CN1C1CC21
O     -0.04046928     0.08729827    -0.51325852
C      0.12912929     1.04716739     0.19937306
C      1.24431724     2.00939491     0.04691726
C      2.10018142     2.00784283    -1.17198606
N      2.69612566     1.49911432     0.05651842
C      3.01488751     2.63762689     1.01160104
C      2.65993501     4.04034376     0.59950982
C      1.58417631     3.10487052     1.07640860
H     -0.56974296     1.27723016     1.03501602
H      1.87600167     1.20766941    -1.87064513
H      2.43579142     2.93447509    -1.62277030
H      3.71887063     2.41018527     1.80066194
H      2.95610302     4.77560409     1.34187565
H      2.71503580     4.41435392    -0.41622876
H      0.96590575     3.29437830     1.94421661
      15
Molecule      19347 -1495.54959258   O=CC12NC1C1CC21
O     -0.10179173     0.24013264    -0.76307595
C      0.09232950     1.04897667     0.12321230
C      1.25084493     1.93604064     0.15953137
N      2.11123507     2.07039286    -1.04554670
C      2.68311806     1.43887184     0.12671406
C      3.09029430     2.50228079     1.17808645
C      2.74695547     3.90256459     0.73739194
C      1.64986530     2.99673692     1.22016190
H     -0.60604228     1.14501161     0.98150121
H      1.79217509     1.33142470    -1.67620680
H      2.99902461     0.40312031     0.12412035
H      3.74932943     2.28419708     2.00712386
H      3.03576142     4.67065260     1.44785280
H      2.81183378     4.18502605    -0.30528370
H      1.03892771     3.20290171     2.08941463
      14
Molecule      19348 -1363.63455201   O=CC12NC1C1NC21
O     -0.17505107     0.04060005     0.08401018
C     -0.00670576     1.23575147    -0.00810438
C      1.29335905     1.89181109     0.01885444
N      1.48176050     3.32424173     0.37112944
C      1.76387433     2.92180705    -0.99327751
C      3.13717779     2.18467898    -1.06277447
N      3.72990597     2.16160921     0.29446103
C      2.67708702     1.18938504    -0.06865669
H     -0.86191067     1.94002193    -0.14750818
H      0.55821828     3.76081349     0.38805123
H      1.21497413     3.30878534    -1.84262548
H      3.72731909     2.06003045    -1.96015941
H      4.61892505     1.66750723     0.20971957
H      2.81305057     0.11848300    -0.02486096
      13
Molecule      19349 -1301.24003049   O=CC12NC1C1OC21
O     -0.15655416     0.03323753     0.09495665
C     -0.00746393     1.23018096     0.00206561
C      1.28841712     1.89908788     0.00936081
N      1.48062250     3.33119393     0.35796683
C      1.75140002     2.92349068    -1.00763840
C      3.14239778     2.19312006    -1.05673430
O      3.69678318     2.16929897     0.25331097
C      2.69211985     1.21265694    -0.07012319
H     -0.87450466     1.92272084    -0.11740521
H      0.55880192     3.77071785     0.38379335
H      1.20132509     3.30321910    -1.85924034
H      3.80415783     2.11712718    -1.90978685
H      2.89426845     0.15843925     0.05964568
      14
Molecule      19350 -1428.42553219   O=CC12OC1C1CC21
O     -0.22959641     0.34689695    -0.83423319
C      0.04388473     1.09784680     0.06814817
C      1.28076458     1.90010772     0.15315870
O      2.11980737     2.04385627    -0.99856256
C      2.68977054     1.43415221     0.14307024
C      3.09138894     2.50875294     1.19434235
C      2.74093620     3.89471282     0.71779085
C      1.64758383     2.99142703     1.21299433
H     -0.62706242     1.22968038     0.94704265
H      3.07702896     0.42724630     0.03999223
H      3.74498733     2.30763253     2.03159628
H      3.01749762     4.68628891     1.40648780
H      2.81064775     4.14829144    -0.33229208
H      1.02494927     3.20697016     2.07103133
      13
Molecule      19351 -1296.47660611   O=CC12OC1C1NC21
O     -0.23332429     0.34788818    -0.86377696
C      0.03519509     1.10638564     0.03316942
C      1.28219374     1.89181776     0.12929959
O      2.13963182     2.03470871    -1.00003670
C      2.69047130     1.40978615     0.13219934
C      3.06445960     2.48406910     1.21362885
N      2.73583879     3.81343800     0.64871927
C      1.66742410     2.96575346     1.21582180
H     -0.65154117     1.26165618     0.89619520
H      3.06943822     0.39900806     0.03704863
H      3.76195653     2.34877002     2.02837818
H      2.97647843     4.49993721     1.36453633
H      1.03707700     3.27959421     2.03698154
      12
Molecule      19352 -1237.16441110   O=CC12OC1C1OC21
O     -0.15877368     0.03148529     0.07116393
C     -0.01367719     1.23056077     0.05615499
C      1.30208719     1.87651223    -0.03536401
O      1.45975493     3.25037393     0.33428918
C      1.76608045     2.91244331    -0.99725502
C      3.18311127     2.20986999    -1.04346496
O      3.69014262     2.16645899     0.28509399
C      2.72220900     1.19565805    -0.09781038
H     -0.86518259     1.94239076     0.09472150
H      1.23463366     3.40501577    -1.80291471
H      3.87189002     2.16909682    -1.87692145
H      2.93979287     0.14223808     0.01027029
      20
Molecule      19353 -1922.70219074   CCC12CC1C1CC21
C     -0.22210746     1.51111322    -0.00492961
C      0.10235411     0.01105867     0.03558878
C      0.77393944    -0.47642273    -1.21808840
C      0.02674587    -0.93076347    -2.44492089
C      0.96025509    -1.88925972    -1.74606222
C      2.46697986    -1.60553477    -1.99771324
C      2.73650613    -0.43800828    -2.90754591
C      2.28458314    -0.18436642    -1.49417308
H      0.68436243     2.10655813    -0.15805686
H     -0.90988153     1.74038771    -0.82531465
H     -0.68514326     1.84249435     0.92985063
H      0.74740651    -0.19931114     0.90004436
H     -0.81948777    -0.56232647     0.19509653
H     -1.02468266    -1.13784758    -2.26251370
H      0.21456108    -0.54512176    -3.44100221
H      0.60565558    -2.81788456    -1.31562200
H      3.24099922    -2.31384707    -1.73172737
H      3.79277199    -0.24319065    -3.07153163
H      2.12381647    -0.21117637    -3.77308894
H      2.89744180     0.35872606    -0.78502596
      19
Molecule      19354 -1798.60529064   CCC12CC1C1CN21
C     -0.13528297     1.49940125     0.02082563
C      0.07948054    -0.01988946     0.02345178
C      0.70493143    -0.50407681    -1.25020849
C     -0.05191840    -0.89351844    -2.49030345
C      0.89364350    -1.88013364    -1.84853512
C      2.36851017    -1.50056311    -2.06374177
C      2.59868992    -0.26563711    -2.83944007
N      2.18345413    -0.14871656    -1.42677082
H      0.81448225     2.01673149    -0.14460783
H     -0.82602319     1.79879130    -0.77434609
H     -0.54710134     1.84123257     0.97513945
H      0.72952926    -0.29633921     0.86244945
H     -0.87428633    -0.54037386     0.17311801
H     -1.09741251    -1.10900339    -2.28870505
H      0.10901583    -0.47333863    -3.47709384
H      0.57585654    -2.84473392    -1.47469120
H      3.18104714    -2.14684958    -1.74634353
H      3.63323458     0.03829450    -2.97553985
H      1.94398283     0.04521471    -3.64494467
      19
Molecule      19355 -1797.87863468   CCC12CC1C1NC21
C      0.10322787     1.52050145    -0.16133818
C     -0.07797130     0.01205522     0.05966740
C      0.65944729    -0.49604554     1.26670762
C      2.10908793    -0.90707222     1.27832710
C      1.05125657    -1.91667939     1.65636337
C      0.48335602    -1.66504580     3.08256039
N      1.20980130    -0.52474602     3.70184951
C      0.11891294    -0.28387978     2.72168293
H      1.15761691     1.76787770    -0.32010421
H     -0.46295773     1.86438810    -1.03269431
H     -0.24169840     2.09191383     0.70728860
H     -1.14842265    -0.21693369     0.15916080
H      0.26867773    -0.53507904    -0.82590783
H      2.53357409    -1.06104261     0.29020270
H      2.79545302    -0.52649279     2.02373365
H      0.88778594    -2.83372999     1.10442776
H     -0.03927423    -2.39158631     3.69088918
H      0.80939381    -0.38809030     4.62977438
H     -0.75221372     0.30465231     2.98177057
      18
Molecule      19356 -1736.59668744   CCC12CC1C1OC21
C     -0.22395958     1.51675922    -0.01397149
C      0.09513076     0.01619255     0.04775146
C      0.77690834    -0.48833105    -1.19317928
C      0.07794859    -0.91944769    -2.45551409
C      0.94803415    -1.90963986    -1.71926595
C      2.46188466    -1.61374022    -1.95623795
O      2.60253394    -0.50186687    -2.85403193
C      2.30551405    -0.24807255    -1.47388062
H      0.68503395     2.10967021    -0.16217450
H     -0.90079508     1.73830793    -0.84510862
H     -0.69731834     1.85842521     0.91172837
H      0.72677221    -0.18836564     0.92340658
H     -0.83012544    -0.55252398     0.20245970
H     -0.98866936    -1.08964545    -2.34236741
H      0.38656470    -0.53946443    -3.42120849
H      0.57451683    -2.83273425    -1.29521593
H      3.28670434    -2.31284299    -1.89257493
H      2.97161188     0.40980029    -0.92735877
      19
Molecule      19357 -1796.80747601   CCC12CC1N1CC21
C      0.10605348     1.53126067    -0.15104813
C     -0.07514346     0.02533376     0.08614887
C      0.70250783    -0.47762369     1.26983887
C      2.14400806    -0.91613067     1.22800004
C      1.08213023    -1.87326825     1.70561851
N      0.52473283    -1.68430758     3.10624753
C      1.20574305    -0.56500575     3.78646286
C      0.22315879    -0.25957563     2.72575683
H      1.15533615     1.77334587    -0.34839129
H     -0.48768297     1.87116606    -1.00514330
H     -0.20769233     2.10993949     0.72451139
H     -1.14109326    -0.19739788     0.23028696
H      0.23540068    -0.52962607    -0.80756571
H      2.49056837    -1.15425062     0.22572376
H      2.92366633    -0.50107074     1.85702580
H      0.90703565    -2.83590156     1.24108791
H      0.86283987    -0.45384538     4.81176824
H      2.26889435    -0.39620460     3.66106177
H     -0.75236589     0.16739613     2.94213919
      19
Molecule      19358 -1797.94452317   CCC12CN1C1CC21
C      0.05348820     1.55289792     0.03869037
C     -0.03984203     0.02193672     0.07222339
C      0.75888066    -0.61428592     1.17906354
C      0.27200563    -1.74049472     2.00385860
N      0.40243628    -0.40403803     2.63152096
C      1.86453048    -0.08924743     2.88684407
C      2.89395598    -1.10695379     2.48625016
C      2.24273391    -0.24887598     1.43408595
H      1.07403919     1.89509638    -0.15966681
H     -0.58952478     1.96286317    -0.74574662
H     -0.26322790     1.97417947     0.99721254
H     -1.08819079    -0.27479844     0.19077263
H      0.29481454    -0.39652698    -0.88747822
H     -0.77067141    -2.01958720     1.87803242
H      0.90572004    -2.56408024     2.31054060
H      2.06910935     0.70874008     3.58913543
H      3.90490811    -0.79213819     2.72986306
H      2.75818096    -2.18028783     2.55420270
H      2.80477793     0.41481386     0.79106236
      19
Molecule      19359 -1798.93222308   CCC12NC1C1CC21
C     -0.12154873     1.55926494     0.13162504
C      0.08420707     0.04329564     0.00783217
C      0.75932330    -0.37503129    -1.26476785
N      1.48732436    -1.66367497    -1.39375386
C      2.17653382    -0.37401300    -1.68392300
C      1.78993277     0.08665691    -3.11838375
C      0.82203959    -0.85567105    -3.78266326
C      0.32529823     0.07096357    -2.70356669
H      0.83422050     2.09066426     0.08413115
H     -0.75764061     1.94428000    -0.67117310
H     -0.60180212     1.80881890     1.08248631
H      0.68589206    -0.31265260     0.85483123
H     -0.88648920    -0.46610102     0.08666886
H      1.76695939    -1.93908210    -0.45223080
H      3.07224090    -0.09019833    -1.14538291
H      2.32594268     0.85935958    -3.65371088
H      0.53211721    -0.56304151    -4.78751273
H      0.88382186    -1.92199877    -3.60946799
H     -0.42691264     0.82793462    -2.88354331
      18
Molecule      19360 -1667.77270390   CCC12NC1C1NC21
C     -0.26519687     1.49767377    -0.05571158
C      0.10291372     0.01194743     0.07064060
C      0.82917698    -0.51232334    -1.13043918
N      0.16428692    -0.83022484    -2.41754805
C      0.96245411    -1.86783994    -1.71037157
C      2.47722585    -1.61193311    -1.99175628
N      2.60927137    -0.43089616    -2.87944971
C      2.35237199    -0.24997586    -1.43047756
H      0.62911283     2.11353729    -0.19591434
H     -0.91926787     1.66794605    -0.91617027
H     -0.78041220     1.85254624     0.84193460
H      0.72734528    -0.13790058     0.96178471
H     -0.80382650    -0.58677390     0.22874405
H     -0.81208877    -1.02699223    -2.18976097
H      0.52526305    -2.80910254    -1.40162841
H      3.26882450    -2.34235109    -1.88859580
H      3.61183385    -0.28628316    -3.00940081
H      3.02565535     0.30959172    -0.79324396
      17
Molecule      19361 -1606.39788527   CCC12NC1C1OC21
C      0.04317062     1.50096686     0.25315812
C      0.01271197     0.01188912    -0.12198916
C     -1.37396544    -0.55476665    -0.14156672
N     -2.15416617    -0.88690765     1.07384839
C     -1.90172301    -1.92624672     0.04075198
C     -2.92305443    -1.69285427    -1.12927617
O     -3.74249735    -0.56630284    -0.82084703
C     -2.42282509    -0.33156366    -1.30729764
H      1.06675953     1.88690912     0.24166606
H     -0.54850394     2.09641780    -0.44970286
H     -0.37250436     1.66279135     1.25224720
H      0.47145050    -0.12839138    -1.10999372
H      0.62544520    -0.56532687     0.58279307
H     -1.47105342    -1.05456460     1.81479113
H     -1.38583117    -2.85047641     0.26693277
H     -3.29774743    -2.42469539    -1.83417487
H     -2.29995228     0.28620526    -2.18945147
      18
Molecule      19362 -1739.21465695   CCC12OC1C1CC21
C      0.18373367     1.53529587     0.07274579
C     -0.04555108     0.02820405    -0.10064945
C     -1.48613196    -0.36771464    -0.01708073
O     -1.89687403    -1.60675772    -0.62168594
C     -2.58514295    -0.39570668    -0.98107312
C     -3.62561670    -0.04714777     0.12816822
C     -3.59150406    -1.05204830     1.24810797
C     -2.49115278    -0.02905806     1.14383639
H      1.24812851     1.77423739    -0.00593670
H     -0.34860904     2.10605628    -0.69480288
H     -0.16240782     1.88580448     1.05016102
H      0.33695835    -0.30682008    -1.07091389
H      0.51796134    -0.52244838     0.66488686
H     -2.63737714    -0.14706877    -2.03484264
H     -4.41910906     0.67625315    -0.00268691
H     -4.30566855    -0.86719297     2.04444802
H     -3.38946625    -2.09452989     1.03833499
H     -2.29614344     0.70947241     1.90991696
      17
Molecule      19363 -1607.55877778   CCC12OC1C1NC21
C      0.19022990     1.54053620     0.06810393
C     -0.03375226     0.03221663    -0.10257993
C     -1.47284846    -0.36783854    -0.01553784
O     -1.89598527    -1.60316532    -0.59435570
C     -2.57786161    -0.40690366    -0.97930651
C     -3.60100653    -0.02091303     0.14779838
N     -3.52443716    -1.05796017     1.20421487
C     -2.49801455     0.00970543     1.13170224
H      1.25365327     1.78356715    -0.01039911
H     -0.34391079     2.10831951    -0.70039937
H     -0.15650311     1.89224335     1.04516904
H      0.34806464    -0.30313202    -1.07295714
H      0.53276312    -0.51598337     0.66214833
H     -2.63498412    -0.16743039    -2.03473654
H     -4.45590501     0.63235606     0.03630580
H     -4.18107414    -0.77251655     1.93233986
H     -2.31748689     0.69071946     1.95279690
      16
Molecule      19364 -1545.74281999   CCC12OC1C1OC21
C     -0.19285380     1.51915128    -0.08684189
C      0.05131360     0.00982545     0.05463848
C      0.83319761    -0.54722149    -1.09058516
O      0.21054381    -0.72007995    -2.36541719
C      0.87180288    -1.84114852    -1.77528579
C      2.42502193    -1.67680263    -2.02258788
O      2.63528931    -0.47320099    -2.75670357
C      2.39676026    -0.37754973    -1.35432219
H      0.75131174     2.07146509    -0.13628762
H     -0.75398762     1.73391298    -1.00059712
H     -0.76223432     1.90260959     0.76452855
H      0.59291997    -0.19837602     0.98638572
H     -0.90378052    -0.52339733     0.11527816
H      0.31138104    -2.75641908    -1.62721220
H      3.18027535    -2.45148532    -2.06253203
H      3.12751971     0.12919253    -0.73545455
      18
Molecule      19365 -1728.43718182   COC12CC1C1CC21
C      0.03188122     1.33078362     0.21288667
O     -0.01905623    -0.03154851    -0.18080004
C     -1.28380619    -0.56812969    -0.09636688
C     -1.87554223    -1.06683677     1.19495687
C     -1.65573528    -2.01886747     0.03014466
C     -2.68682451    -1.85234014    -1.12458665
C     -3.72350367    -0.78382818    -0.89628338
C     -2.31757293    -0.38458859    -1.25497865
H      1.06846099     1.65670456     0.10227139
H     -0.61007739     1.95992680    -0.41968897
H     -0.27951160     1.45639180     1.25910586
H     -1.12692774    -1.18579229     1.97317669
H     -2.85769269    -0.79867956     1.56959651
H     -1.00970151    -2.88191863     0.12101789
H     -2.78508393    -2.58333641    -1.91659215
H     -4.43617749    -0.67855410    -1.70991908
H     -4.15828570    -0.58475257     0.07687374
H     -2.06830625     0.16207209    -2.15541835
      17
Molecule      19366 -1603.25845539   COC12CC1C1NC21
C     -0.25488388     1.32411952    -0.05518311
O      0.16459679    -0.02461946     0.08949582
C      0.74096319    -0.53504137    -1.04995037
C     -0.03347941    -1.00143877    -2.25263706
C      0.82843421    -1.98091323    -1.47039531
C      2.34703188    -1.78151204    -1.75586697
N      2.52155390    -0.70780224    -2.77197922
C      2.27298111    -0.36724491    -1.34844604
H      0.58963382     1.98935049    -0.28421307
H     -1.00373124     1.42570926    -0.85210378
H     -0.69560925     1.62460282     0.89792383
H     -1.09390566    -1.12238142    -2.05153395
H      0.22825821    -0.70637559    -3.26054519
H      0.41946912    -2.85732376    -0.98621231
H      3.12026996    -2.51796248    -1.58117846
H      3.52402679    -0.60999998    -2.93396873
H      2.95984882     0.23348241    -0.76615879
      16
Molecule      19367 -1541.54478164   COC12CC1C1OC21
C      0.04969416     1.32981138     0.24897672
O     -0.00345571    -0.02090758    -0.18983041
C     -1.26061824    -0.56641532    -0.10912611
C     -1.90732534    -1.04468672     1.16222210
C     -1.62442232    -2.02482382     0.03487427
C     -2.64963921    -1.85185339    -1.13117222
O     -3.60221597    -0.82725995    -0.79561312
C     -2.30949395    -0.44321884    -1.28043404
H      1.08452885     1.65940635     0.13557918
H     -0.60101025     1.97778968    -0.35446295
H     -0.24892149     1.41837414     1.30193661
H     -1.21066975    -1.13533121     1.99007075
H     -2.92371021    -0.77981406     1.42472135
H     -0.97245018    -2.87993695     0.14799081
H     -2.95320610    -2.59967245    -1.85312402
H     -2.24935127     0.20266957    -2.14858766
      17
Molecule      19368 -1601.98712121   COC12CC1N1CC21
C      0.02727940     1.34161404     0.22834611
O     -0.04453116    -0.01004830    -0.20187611
C     -1.30200803    -0.54870446    -0.08312059
C     -1.88428593    -1.05332283     1.20983359
C     -1.70206097    -1.98606813     0.02578377
N     -2.69145101    -1.87774248    -1.12425162
C     -3.72157302    -0.85698328    -0.84025698
C     -2.36139699    -0.41148153    -1.20642731
H      1.06103855     1.66453068     0.08939671
H     -0.63289303     1.99089316    -0.36358561
H     -0.24550167     1.43797824     1.28808715
H     -1.11942575    -1.22518597     1.96206867
H     -2.84175404    -0.75298265     1.62150841
H     -1.11874795    -2.89527626     0.08527522
H     -4.47596154    -0.82278256    -1.62207275
H     -4.12161212    -0.72655893     0.15836912
H     -2.11326931     0.03928684    -2.16259563
      18
Molecule      19369 -1734.41483702   OCC12CC1C1CC21
O      0.15799506     1.36967030     0.11635479
C      0.03155149    -0.03287124    -0.09249889
C     -1.38966752    -0.49973328    -0.04867882
C     -2.07012303    -0.96492115     1.21801098
C     -1.93482138    -1.91526398     0.05689221
C     -2.90805312    -1.63177923    -1.12141453
C     -3.82993756    -0.46553248    -0.89386539
C     -2.38241609    -0.20839461    -1.21395291
H     -0.30420946     1.57596608     0.93576813
H      0.46602664    -0.21488225    -1.08256165
H      0.62838072    -0.60571048     0.63641247
H     -1.38392101    -1.17557821     2.03457235
H     -3.02645472    -0.58022995     1.55409349
H     -1.37330275    -2.83741837     0.14091239
H     -3.06689678    -2.34251860    -1.92195932
H     -4.50133232    -0.26969962    -1.72516510
H     -4.27351152    -0.24184943     0.07021865
H     -2.07588483     0.34538613    -2.09208189
      17
Molecule      19370 -1610.05438294   OCC12CC1C1CN21
O      0.00749596     1.45130858    -0.01004084
C      0.01322340     0.03355128    -0.04201116
C     -1.38137480    -0.50349677     0.07442678
C     -2.06474009    -0.98070343     1.31969294
C     -1.96459060    -1.89620508     0.12089377
C     -2.88909646    -1.46022934    -1.03009567
C     -3.70358672    -0.25867669    -0.76493992
N     -2.27423116    -0.08358480    -1.09380843
H     -0.59346436     1.72641744    -0.71359313
H      0.47301914    -0.33663983    -0.97199305
H      0.62954558    -0.30518442     0.79679927
H     -1.36306160    -1.23247543     2.10961778
H     -3.00525589    -0.59445003     1.69624896
H     -1.46059030    -2.85308219     0.14898818
H     -3.00158330    -2.05111923    -1.93358036
H     -4.34035169     0.08440315    -1.57580550
H     -4.08410866    -0.01920736     0.22073021
      17
Molecule      19371 -1609.82283195   OCC12CC1C1NC21
O      0.16064950     1.36943041     0.13266439
C      0.04854098    -0.03499769    -0.06958695
C     -1.37096685    -0.50670067    -0.06166016
C     -2.11439460    -0.94684287     1.17917313
C     -1.92320523    -1.92377170     0.04771666
C     -2.86422834    -1.62562484    -1.15663413
N     -3.74376762    -0.48037637    -0.80730674
C     -2.34643642    -0.24860475    -1.25343012
H     -0.33517885     1.57987515     0.93124825
H      0.51522181    -0.22220393    -1.04418164
H      0.62515679    -0.60044195     0.68078082
H     -1.47687779    -1.13486918     2.03883950
H     -3.09817105    -0.55615918     1.40417894
H     -1.36958437    -2.84770268     0.15574526
H     -3.13963873    -2.33052341    -1.92992467
H     -4.34445741    -0.31090655    -1.61360896
H     -2.12074177     0.36728784    -2.11421740
      16
Molecule      19372 -1548.28172330   OCC12CC1C1OC21
O      0.15134629     1.37104582     0.11981560
C      0.05222377    -0.03473119    -0.07285099
C     -1.36430391    -0.51714514    -0.06124579
C     -2.11514311    -0.95720557     1.17376292
C     -1.91123001    -1.93686814     0.04729834
C     -2.86400522    -1.62804770    -1.15174624
O     -3.70342000    -0.51342858    -0.81957559
C     -2.35739686    -0.26460697    -1.24752885
H     -0.32471668     1.58205760     0.93015302
H      0.51912927    -0.22419221    -1.04667005
H      0.63463518    -0.59129476     0.67936228
H     -1.48960039    -1.13746189     2.04336634
H     -3.10452074    -0.57129100     1.38352608
H     -1.35586983    -2.85948586     0.15378135
H     -3.22342365    -2.32339280    -1.90010031
H     -2.20564560     0.40387683    -2.08618531
      17
Molecule      19373 -1608.14926419   OCC12CC1N1CC21
O      0.14391334     1.38153589     0.13245071
C      0.02044240    -0.01899311    -0.08496666
C     -1.39906357    -0.48996353    -0.02101490
C     -2.08756581    -0.95689230     1.24028847
C     -1.97873851    -1.88333773     0.05900282
N     -2.90435325    -1.65970301    -1.12324589
C     -3.82275504    -0.53642920    -0.85102120
C     -2.41035291    -0.23500231    -1.15959851
H     -0.27071951     1.57701582     0.97952631
H      0.43650095    -0.19273797    -1.08396101
H      0.63100783    -0.59599986     0.62825098
H     -1.39774670    -1.22437086     2.03671497
H     -3.01869352    -0.53855606     1.60517929
H     -1.48990215    -2.84778955     0.11623125
H     -4.53283644    -0.39970908    -1.66206590
H     -4.25223584    -0.38748503     0.13283311
H     -2.10040217     0.21663254    -2.09703879
      17
Molecule      19374 -1610.84943744   OCC12CN1C1CC21
O     -0.07798469     1.38853881     0.12868267
C      0.00884257    -0.01760534    -0.02899408
C     -1.33846324    -0.66940499     0.08857467
C     -1.84764724    -1.69711947    -0.84280422
N     -2.40019452    -0.32903826    -0.93891093
C     -3.34451743    -0.05819344     0.21958026
C     -3.55283149    -1.14031426     1.24212818
C     -2.28701022    -0.32877872     1.26103358
H     -0.73528959     1.68592255    -0.51235693
H      0.46103733    -0.28982441    -0.99534005
H      0.67675816    -0.37445693     0.76407116
H     -1.21980212    -1.93561549    -1.69699947
H     -2.46650655    -2.52395986    -0.51507160
H     -4.02420870     0.77538036     0.09849337
H     -4.26360527    -0.85020866     2.01075939
H     -3.58187852    -2.20092831     1.01889363
H     -1.97420527     0.28213489     2.09614464
      17
Molecule      19375 -1610.91407091   OCC12NC1C1CC21
O      0.55442237     0.47070006    -0.95437025
C     -0.04713339     0.21037339     0.30693222
C     -1.46470238    -0.26179387     0.16816903
N     -1.84929807    -1.24891656    -0.86534786
C     -2.50641245     0.08818876    -0.81843600
C     -3.59829724     0.08024274     0.29157707
C     -3.66260240    -1.23337362     1.02365503
C     -2.52855622    -0.28563689     1.31256756
H      0.11980610     1.24548587    -1.32642589
H      0.56890139    -0.56719207     0.77515976
H     -0.00983477     1.09326043     0.96379472
H     -1.12192673    -1.17989365    -1.57916884
H     -2.48037929     0.74930145    -1.67617490
H     -4.36617645     0.83852745     0.36979692
H     -4.41845649    -1.27466740     1.80204819
H     -3.48050956    -2.16308619     0.50083119
H     -2.35390772     0.15023970     2.28800645
      16
Molecule      19376 -1478.99024521   OCC12NC1C1NC21
O      0.14131539     1.35901236     0.19469928
C      0.07038792    -0.03595135    -0.06339382
C     -1.33446544    -0.53601308    -0.12704476
N     -2.13126371    -0.86194822     1.08879704
C     -1.92004025    -1.88640871     0.03640599
C     -2.90351101    -1.60757724    -1.14678725
N     -3.72253883    -0.41817279    -0.81325289
C     -2.33395964    -0.25114795    -1.30139107
H     -0.42726287     1.54271356     0.95043291
H      0.57240169    -0.18142780    -1.02708006
H      0.63049645    -0.62051303     0.68680856
H     -1.45417164    -1.07887700     1.82345993
H     -1.44066661    -2.83265292     0.25285611
H     -3.21382779    -2.32983705    -1.88996072
H     -4.32865242    -0.25553813    -1.61864639
H     -2.09824650     0.31955205    -2.18992786
      15
Molecule      19377 -1417.36756033   OCC12NC1C1OC21
O      0.13421072     1.36031747     0.17761874
C      0.07289589    -0.03734342    -0.06365710
C     -1.32950315    -0.54562851    -0.12457610
N     -2.13642017    -0.87533501     1.08151068
C     -1.90854039    -1.89976172     0.03353199
C     -2.90271443    -1.60756741    -1.14971475
O     -3.67949947    -0.45623213    -0.83028435
C     -2.34648600    -0.26349315    -1.29721825
H     -0.41396690     1.54829961     0.94719846
H      0.57605720    -0.19038982    -1.02545693
H      0.63686516    -0.61019992     0.69227024
H     -1.46922959    -1.08633142     1.82668915
H     -1.42393006    -2.84367966     0.24645149
H     -3.29730469    -2.31499533    -1.86817459
H     -2.18402354     0.36988908    -2.16054259
      16
Molecule      19378 -1548.74545280   OCC12OC1C1CC21
O      0.07844495     1.40539192     0.22871812
C     -0.01667832     0.01558657    -0.05025589
C     -1.45918600    -0.36311034     0.01117645
O     -1.86191364    -1.58758944    -0.61950944
C     -2.53983889    -0.36648502    -0.96942951
C     -3.58778202    -0.02196826     0.13457089
C     -3.57232221    -1.03384709     1.25008933
C     -2.46348783    -0.02006112     1.16201728
H      1.00659307     1.61993845     0.35841278
H      0.37117687    -0.23878686    -1.04798466
H      0.54556350    -0.57909583     0.68817117
H     -2.56935663    -0.09559682    -2.01807914
H     -4.37148576     0.71113932     0.00112493
H     -4.29464460    -0.84765962     2.03864884
H     -3.37885838    -2.07736068     1.03603036
H     -2.25552383     0.72232792     1.91946492
      15
Molecule      19379 -1417.33681237   OCC12OC1C1NC21
O      0.09506699     1.40800654     0.14069821
C     -0.00946676     0.02095254    -0.15175579
C     -1.45010365    -0.35375070    -0.04939032
O     -1.89157133    -1.57023123    -0.64607581
C     -2.56413268    -0.35748849    -0.99937270
C     -3.55950864     0.02916198     0.15288327
N     -3.47912686    -1.01894228     1.19936503
C     -2.43900829     0.03338953     1.11649695
H      1.02697781     1.62159415     0.24205049
H      0.34795153    -0.22223704    -1.16344047
H      0.57390170    -0.58271732     0.56211698
H     -2.62534444    -0.09246298    -2.04795924
H     -4.40422148     0.69828803     0.06240459
H     -4.11929091    -0.73147300     1.94097478
H     -2.21962953     0.71370446     1.92735260
      14
Molecule      19380 -1356.50604444   OCC12OC1C1OC21
O      0.06254856     1.40534878     0.14995419
C      0.07336751    -0.00336193    -0.01341824
C     -1.30650052    -0.55257097    -0.16368600
O     -2.11706462    -0.71483327     1.00868797
C     -1.93292172    -1.83865110     0.14967065
C     -2.90203122    -1.66915148    -1.09230524
O     -3.63072105    -0.45777350    -0.92159054
C     -2.28949685    -0.37687074    -1.39660360
H     -0.46596197     1.59876861     0.93236322
H      0.65577129    -0.19780093    -0.92062809
H      0.57071619    -0.51443183     0.82417057
H     -1.53450732    -2.75492477     0.56838607
H     -3.31379744    -2.44474364    -1.72533460
H     -2.09342769     0.13211320    -2.33172386
      14
Molecule      19381 -1381.86056454   N=C1N2CC2C11CO1
N     -0.05082642     1.24959896     0.00069924
C     -0.00769440    -0.00155418     0.05354922
N      1.09754849    -0.95188467    -0.09041204
C      1.04774320    -1.82618974     1.11767782
C      0.07509730    -2.08861354     0.04474715
C     -1.05846923    -1.08360163     0.13342999
C     -2.39172297    -1.13771195     0.73785347
O     -2.20500572    -1.11182184    -0.68381979
H      0.88573236     1.63914566    -0.13473300
H      1.91732594    -2.47093832     1.19586046
H      0.71161773    -1.39532193     2.05767951
H      0.10320393    -2.94409466    -0.61813489
H     -2.75554980    -2.07980863     1.14494179
H     -2.81667156    -0.23189950     1.16559609
      16
Molecule      19382 -1641.72980592   O=C1C2CC2C11CC1
O      0.04324089     0.04623269    -0.12810962
C     -0.01378967     1.23767858     0.00512007
C     -1.13074485     2.24920718    -0.01429203
C     -0.95909469     3.22695200     1.14493450
C     -0.06071282     3.37461070    -0.03259080
C      1.04294492     2.32930967     0.04984030
C      2.35739168     2.33516621     0.78274969
C      2.33394019     2.25056214    -0.71948883
H     -2.06864362     2.16870853    -0.54835823
H     -1.77113604     3.94198380     1.23415634
H     -0.55976773     2.88246429     2.09452459
H     -0.05549842     4.24121211    -0.68034333
H      2.67400274     3.26760973     1.23849772
H      2.61735362     1.44159946     1.34065401
H      2.56441788     1.29832359    -1.18563826
H      2.63460664     3.12456162    -1.28762107
      15
Molecule      19383 -1517.19113915   O=C1C2CC2C11CN1
O      0.07127445     0.05539861    -0.18023872
C     -0.01019883     1.23628868     0.02299240
C     -1.12789852     2.23984029    -0.00587817
C     -0.96294350     3.24145112     1.13048059
C     -0.05368453     3.37230044    -0.03860526
C      1.04945563     2.33206401     0.09291842
C      2.36291039     2.31860546     0.77666796
N      2.27318767     2.27926985    -0.69269562
H     -2.05923595     2.14702042    -0.54877856
H     -1.77503968     3.95804913     1.19914388
H     -0.57182599     2.91642651     2.09050701
H     -0.03072132     4.22021164    -0.70867183
H      2.76577504     3.24276112     1.18188766
H      2.64475510     1.41354671     1.30908753
H      2.40642567     1.32551847    -1.02786383
      14
Molecule      19384 -1450.25344907   O=C1C2CC2C11CO1
O     -0.00481381     0.02537827    -0.12095487
C     -0.04290374     1.20991161     0.03939936
C     -1.12728396     2.25401236    -0.04024345
C     -0.98425188     3.22635140     1.12073071
C     -0.03217730     3.35930161    -0.01754056
C      1.04843757     2.29833878     0.13862747
C      2.37405941     2.32020828     0.76002619
O      2.20719290     2.23150153    -0.66265659
H     -2.03902047     2.18850142    -0.61897475
H     -1.77795664     3.96422400     1.17589283
H     -0.63529613     2.87601999     2.08808208
H      0.03839052     4.22481242    -0.66129743
H      2.77572595     3.26477082     1.12400337
H      2.75945815     1.42094727     1.23709326
      15
Molecule      19385 -1514.89947457   O=C1C2CN2C11CC1
O     -0.00853497     0.02376724    -0.06446898
C     -0.02281400     1.21674643     0.04429841
C     -1.08270817     2.28774777    -0.03464621
C     -0.85108507     3.28035902     1.05755976
N      0.00224921     3.36520891    -0.12651876
C      1.02900853     2.29964275     0.07234669
C      2.31241231     2.44561130     0.83563437
C      2.33700658     2.26781296    -0.66056216
H     -1.97091096     2.29107638    -0.65505094
H     -1.57737436     4.08408244     1.13642568
H     -0.41626527     2.95635882     1.99996921
H      2.53312422     3.43228351     1.22934767
H      2.61949451     1.61745088     1.46525832
H      2.64506974     1.31089571    -1.06784511
H      2.56657454     3.13390827    -1.27070154
      15
Molecule      19386 -1511.11496496   O=C1C2NC2C11CC1
O      0.03862460     0.03263075    -0.10904113
C     -0.00632563     1.22398119     0.00074792
C     -1.11355996     2.26875342    -0.05346163
N     -0.88991925     3.15581597     1.14477354
C     -0.06703464     3.34927638    -0.05857911
C      1.04919149     2.32145493     0.03850025
C      2.35581753     2.34634820     0.77531573
C      2.34728286     2.24924683    -0.72504016
H     -2.08225218     2.21865498    -0.53319321
H     -1.64838805     3.83980934     1.11860920
H     -0.06951934     4.27032490    -0.62688187
H      2.65381584     3.28459426     1.23062312
H      2.61431179     1.45994316     1.34474898
H      2.58788739     1.29565124    -1.18319104
H      2.63987033     3.12100593    -1.30089870
      14
Molecule      19387 -1386.17155459   O=C1C2NC2C11CN1
O      0.06234808     0.03953131    -0.15671353
C     -0.00381729     1.22243577     0.01987903
C     -1.10939921     2.26178698    -0.04395735
N     -0.88611744     3.17358691     1.13069384
C     -0.06002698     3.34744935    -0.07182439
C      1.05677576     2.32404112     0.07593342
C      2.36037879     2.33275922     0.76845139
N      2.28786823     2.27594163    -0.70153564
H     -2.07385412     2.19992219    -0.53010116
H     -1.64311754     3.85773622     1.09214751
H     -0.05177191     4.25019584    -0.66703737
H      2.74363345     3.26584160     1.17087163
H      2.64234087     1.43697512     1.31571696
H      2.43595386     1.32075628    -1.02597556
      13
Molecule      19388 -1319.09832247   O=C1C2NC2C11CO1
O     -0.01155531     0.01082894    -0.10474540
C     -0.03605829     1.19564471     0.03198179
C     -1.10752764     2.27249940    -0.07743329
N     -0.89979699     3.15514018     1.11988370
C     -0.03879724     3.33449168    -0.06043526
C      1.05767503     2.29041193     0.11730970
C      2.36783463     2.33456507     0.75888349
O      2.22707595     2.21859614    -0.66674890
H     -2.05771207     2.23847921    -0.59335878
H     -1.63871643     3.85816019     1.07764309
H      0.00880533     4.24976284    -0.63421620
H      2.75354736     3.28839034     1.11413931
H      2.74790222     1.44634419     1.25937276
      14
Molecule      19389 -1447.18492777   O=C1C2OC2C11CC1
O      0.03861577     0.02312650    -0.09116539
C     -0.00171780     1.21398742     0.00181918
C     -1.11273953     2.27770902    -0.05158522
O     -0.89184994     3.11330523     1.10624003
C     -0.06931096     3.33358527    -0.03803953
C      1.05496856     2.31428499     0.04103671
C      2.36832768     2.34622564     0.76599557
C      2.34796251     2.24715897    -0.73377502
H     -2.10779885     2.25497919    -0.47870520
H     -0.09065564     4.30648980    -0.51310458
H      2.66881461     3.28525457     1.21811650
H      2.63393850     1.46065861     1.33354919
H      2.58972975     1.29413481    -1.19235987
H      2.63087550     3.11958107    -1.31329841
      13
Molecule      19390 -1321.86689424   O=C1C2OC2C11CN1
O      0.05990947     0.02769449    -0.13252834
C      0.00048057     1.21238997     0.01828104
C     -1.10641226     2.27241659    -0.04604992
O     -0.87781509     3.12799947     1.09280356
C     -0.06275633     3.33380607    -0.05760548
C      1.06345475     2.31611676     0.07151455
C      2.37129984     2.33163347     0.75707618
N      2.29084844     2.27189364    -0.71146536
H     -2.10157448     2.24147801    -0.47166766
H     -0.07881471     4.29342884    -0.55741950
H      2.75537306     3.26598856     1.15589997
H      2.65667559     1.43726342     1.30489495
H      2.44565408     1.31895835    -1.03892199
      12
Molecule      19391 -1254.80119223   O=C1C2OC2C11CO1
O     -0.01355110     0.00245151    -0.07910956
C     -0.03017295     1.18850590     0.02915780
C     -1.09964077     2.28562550    -0.08127905
O     -0.88131541     3.10993924     1.08400716
C     -0.03725385     3.32429961    -0.04557712
C      1.06764901     2.28360079     0.11341663
C      2.38196762     2.33223260     0.74651396
O      2.23139259     2.20532914    -0.67716608
H     -2.08369226     2.28865766    -0.53290617
H     -0.01873764     4.29544190    -0.52271752
H      2.77240647     3.28773841     1.09186146
H      2.76221312     1.44670332     1.25147821
      15
Molecule      19392 -1520.35566940   O=C1N2CC2C11CC1
O      0.01147197     0.05517953    -0.05990350
C      0.00554505     1.24458144     0.01279556
N     -1.12888268     2.17090710    -0.02681820
C     -1.01497745     3.00204532     1.21312159
C     -0.11377131     3.31677204     0.09524888
C      1.03938238     2.33915792     0.05172281
C      2.39282631     2.34155208     0.71386427
C      2.29324434     2.36923031    -0.78363109
H     -1.89218269     3.62180532     1.36955912
H     -0.61498158     2.54038933     2.11251619
H     -0.22150765     4.19191861    -0.53404358
H      2.69387759     3.24868070     1.22667105
H      2.70427448     1.41865262     1.19120117
H      2.53336726     1.46789001    -1.33681067
H      2.52343393     3.29694543    -1.29654311
      14
Molecule      19393 -1394.99120018   O=C1N2CC2C11CN1
O      0.03482017     0.05416346    -0.10953609
C      0.01040325     1.23834308     0.02361806
N     -1.12323293     2.15736823    -0.01908656
C     -1.01329837     3.01615402     1.20223689
C     -0.11101800     3.31649653     0.08434705
C      1.04652408     2.34049000     0.08630710
C      2.39149949     2.32854868     0.71171720
N      2.23774950     2.40841677    -0.74583049
H     -1.89531127     3.63167097     1.34526915
H     -0.61286397     2.57498215     2.11189968
H     -0.20483506     4.17241029    -0.57097691
H      2.76719412     3.23327871     1.18089402
H      2.72435068     1.39493269     1.15791986
H      2.40300746     1.50051534    -1.17719807
      13
Molecule      19394 -1327.84956952   O=C1N2CC2C11CO1
O     -0.03837720     0.03260254    -0.07474795
C     -0.01972843     1.21515585     0.03098063
N     -1.12163241     2.17666174    -0.04407755
C     -1.02896910     3.00807189     1.19492450
C     -0.09340535     3.30672074     0.10144191
C      1.04817329     2.30891015     0.12669418
C      2.39588924     2.33593094     0.70300617
O      2.17609903     2.35288607    -0.71267691
H     -1.89930503     3.64189700     1.32922912
H     -0.66056082     2.54311814     2.10634978
H     -0.14595899     4.17793112    -0.53819857
H      2.76937825     3.26540987     1.12915452
H      2.82748154     1.41713335     1.09488920
      20
Molecule      19395 -1938.33031407   CC1C2CC2C11CC1
C     -0.13057173     1.56923792    -0.04504727
C      0.04918440     0.05688852     0.00488231
C      1.09191278    -0.60431390    -0.91783548
C      2.50001335    -0.24847273    -0.52219309
C      1.76113758    -1.28299900     0.28130328
C      0.77768652    -0.59839579     1.20954139
C      1.05322288    -0.01729037     2.56712547
C      0.12263315    -1.20243132     2.41190045
H      0.82272836     2.09421721     0.06944653
H     -0.57071264     1.87708250    -0.99993784
H     -0.79823752     1.91564994     0.75229362
H     -0.92255614    -0.43082650    -0.13370385
H      0.87145945    -1.02640507    -1.89105965
H      3.26976379    -0.63271032    -1.18445747
H      2.73566564     0.71732090    -0.08244541
H      2.10832954    -2.30524109     0.37793385
H      2.02971108    -0.18527159     3.01055193
H      0.61164351     0.94326539     2.81384279
H     -0.94179058    -1.04007133     2.55432388
H      0.47132137    -2.17282917     2.75206755
      18
Molecule      19396 -1752.34843013   CC1C2CC2C11CO1
C     -0.11955441     1.60277963    -0.08984695
C      0.06836867     0.09511857     0.02006482
C      1.07618968    -0.62255578    -0.90429871
C      2.49279740    -0.26214846    -0.55791325
C      1.76924264    -1.26555829     0.30329554
C      0.82348061    -0.52215485     1.22156223
C      1.00712236    -0.05880251     2.59840782
O      0.12923954    -1.15392641     2.28009742
H      0.83493206     2.13615032    -0.04210240
H     -0.60213517     1.86708140    -1.03694233
H     -0.75428686     1.97834867     0.72015797
H     -0.90253872    -0.40922933    -0.03625675
H      0.82246390    -1.08124879    -1.85194472
H      3.25121167    -0.67796246    -1.21362396
H      2.74335920     0.71923899    -0.16281773
H      2.11133053    -2.28260025     0.44730934
H      1.90994618    -0.32854053     3.14539883
H      0.50907114     0.84657115     2.94362290
      19
Molecule      19397 -1811.91476648   CC1C2NC2C11CC1
C     -0.06935777     1.56483686    -0.06617579
C      0.02946912     0.04844855     0.01224121
C      1.06183769    -0.65740124    -0.89123637
N      2.40599192    -0.18656930    -0.47248008
C      1.73296161    -1.27965067     0.28176926
C      0.76124463    -0.60460671     1.22460918
C      1.03905124    -0.03667912     2.58094751
C      0.11293025    -1.22486328     2.42457281
H      0.92498156     2.01281797     0.00173006
H     -0.52731730     1.87890526    -1.01081760
H     -0.68565969     1.96489699     0.74683272
H     -0.95524706    -0.41482278    -0.11604742
H      0.89923263    -1.05137893    -1.88719669
H      3.07795252    -0.62994931    -1.09939224
H      2.19616249    -2.25379293     0.38760829
H      2.02040617    -0.19831793     3.01473640
H      0.59541796     0.92175855     2.83118642
H     -0.95183428    -1.06855616     2.56975930
H      0.46601690    -2.19703862     2.75520674
      18
Molecule      19398 -1688.05318243   CC1C2NC2C11CN1
C     -0.06136683     1.58251443    -0.08064566
C      0.04149351     0.06776614     0.01973952
C      1.05600500    -0.66184747    -0.88645177
N      2.40605010    -0.20093066    -0.48092526
C      1.73136381    -1.28473538     0.28515142
C      0.78360084    -0.57505182     1.22869457
C      1.00845600    -0.05055628     2.58762652
N      0.15222838    -1.24060458     2.36075708
H      0.93416614     2.03132669    -0.04401230
H     -0.54272564     1.88222213    -1.01814260
H     -0.65778582     1.99553618     0.74074805
H     -0.94404605    -0.40329076    -0.08160366
H      0.87800636    -1.06119281    -1.87722482
H      3.07343141    -0.65172807    -1.10681240
H      2.17759632    -2.26361076     0.40670179
H      1.94196139    -0.25042147     3.10631696
H      0.53174277     0.88848403     2.85807738
H     -0.82953736    -0.97768553     2.41906178
      17
Molecule      19399 -1625.38945935   CC1C2NC2C11CO1
C     -0.06654477     1.59318005    -0.10889390
C      0.04716377     0.08245144     0.02633139
C      1.04870062    -0.67107197    -0.87628947
N      2.40186154    -0.20415472    -0.49351338
C      1.73532082    -1.27609114     0.29936850
C      0.80274682    -0.53455807     1.23632064
C      1.00189945    -0.07418484     2.60639469
O      0.11705825    -1.16951495     2.29730518
H      0.92496379     2.05261210    -0.09506062
H     -0.56014572     1.86680587    -1.04781076
H     -0.65793326     2.01740077     0.70960093
H     -0.93488744    -0.40026597    -0.02547206
H      0.85999770    -1.09250806    -1.85576401
H      3.06713180    -0.66646658    -1.11322041
H      2.18325805    -2.25220137     0.43606205
H      1.90982619    -0.34402096     3.14374693
H      0.50873443     0.83311014     2.95199015
      18
Molecule      19400 -1750.12579160   CC1C2OC2C11CC1
C     -0.05902331     1.56387467    -0.07189281
C      0.01946512     0.04730776     0.01611107
C      1.06431667    -0.65922973    -0.87842025
O      2.36232807    -0.21045472    -0.47387698
C      1.73422884    -1.25862982     0.28582562
C      0.75270760    -0.60047337     1.23206390
C      1.02283017    -0.03923219     2.59355479
C      0.11156938    -1.23652947     2.42863592
H      0.94233106     1.99755165    -0.00852746
H     -0.51484968     1.88076056    -1.01637050
H     -0.66462017     1.97792091     0.74170577
H     -0.96706626    -0.41127487    -0.11584479
H      0.95674612    -1.01839605    -1.89573412
H      2.27886315    -2.19008623     0.39390189
H      2.00500308    -0.19192445     3.02858875
H      0.56760311     0.91266271     2.84790194
H     -0.95488633    -1.09425034     2.57352860
H      0.47646336    -2.20658468     2.75223061
      17
Molecule      19401 -1625.66744604   CC1C2OC2C11CN1
C     -0.05255452     1.58044837    -0.08662348
C      0.03108256     0.06548316     0.02444180
C      1.05829116    -0.66333415    -0.87264939
O      2.36273977    -0.22600967    -0.47809357
C      1.73269561    -1.26778929     0.28772061
C      0.77467554    -0.57313401     1.23694983
C      0.99507069    -0.05411943     2.59937661
N      0.15277998    -1.25132215     2.36656980
H      0.94876630     2.01679105    -0.04642699
H     -0.52390531     1.88132918    -1.02858925
H     -0.64626485     2.00742068     0.72911431
H     -0.95662121    -0.40036577    -0.08143541
H      0.93750672    -1.02529476    -1.88711734
H      2.25935125    -2.20708471     0.40546296
H      1.93057417    -0.24565927     3.11755221
H      0.50809988     0.87887035     2.87246643
H     -0.83216930    -1.00245985     2.42824515
      16
Molecule      19402 -1562.67679052   CC1C2OC2C11CO1
C     -0.05749793     1.58928795    -0.11384434
C      0.03661744     0.07852554     0.03286400
C      1.05104471    -0.67387911    -0.85894983
O      2.36045030    -0.23051061    -0.48298544
C      1.73862855    -1.26070356     0.30400765
C      0.79343765    -0.53356469     1.24718717
C      0.98854084    -0.07783939     2.61986422
O      0.11446777    -1.17929779     2.30485036
H      0.94038011     2.03559524    -0.09966771
H     -0.54444325     1.86438152    -1.05558467
H     -0.64324470     2.02794095     0.70071330
H     -0.94842727    -0.39824274    -0.02305209
H      0.92372424    -1.05756832    -1.86446204
H      2.26538308    -2.19849514     0.43441279
H      1.89812780    -0.34169150     3.15716617
H      0.48657647     0.82390282     2.96696366
      19
Molecule      19403 -1812.21597103   CC1N2CC2C11CC1
C     -0.21255393     1.55256078    -0.01948148
C      0.05446865     0.05831944     0.01164999
N      0.99972339    -0.49685386    -1.03815827
C      2.35745487    -0.00452627    -0.72799521
C      1.82101217    -1.11290472     0.08476746
C      0.88417370    -0.58054429     1.14077730
C      1.21803466    -0.06489735     2.51147444
C      0.36600670    -1.30435674     2.34266059
H      0.69289886     2.14447692     0.14053491
H     -0.64350176     1.83869438    -0.98451757
H     -0.92927691     1.82699921     0.76243686
H     -0.89048207    -0.48011133    -0.11706838
H      3.06814409    -0.24546734    -1.51295352
H      2.49745747     0.97379320    -0.27622797
H      2.19226806    -2.13167826     0.02373101
H      2.23459097    -0.18424073     2.87276526
H      0.73024804     0.84528495     2.84597632
H     -0.69443003    -1.23339187     2.56572959
H      0.80763396    -2.26441012     2.59141293
      18
Molecule      19404 -1688.14981889   CC1N2CC2C11CN1
C     -0.20500819     1.57361797    -0.03644022
C      0.06499722     0.08052807     0.02083923
N      0.99169501    -0.50150192    -1.02982935
C      2.35702369    -0.01907084    -0.73946638
C      1.82122472    -1.11540396     0.08988812
C      0.90687701    -0.54642824     1.14671335
C      1.18607468    -0.07999952     2.52280794
N      0.40500468    -1.31270609     2.27552906
H      0.70513150     2.16823585     0.07984731
H     -0.66665728     1.83755701    -0.99347072
H     -0.89707001     1.86690226     0.76074291
H     -0.88083962    -0.46528352    -0.07670683
H      3.05867111    -0.27169210    -1.52851950
H      2.50993334     0.96269344    -0.29865227
H      2.17472523    -2.14003485     0.05159026
H      2.16276866    -0.24090306     2.97160506
H      0.66496824     0.80677969     2.87629706
H     -0.58815507    -1.13587199     2.41221340
      17
Molecule      19405 -1625.41330471   CC1N2CC2C11CO1
C     -0.20984030     1.58694044    -0.07181358
C      0.07014056     0.09915288     0.02935574
N      0.98474792    -0.51729235    -1.01653835
C      2.34897917    -0.02050628    -0.75918370
C      1.82916466    -1.09977633     0.10617829
C      0.92785338    -0.49807341     1.15636009
C      1.18566274    -0.10882836     2.54401375
O      0.36178827    -1.24089273     2.21492414
H      0.69650333     2.19319912     0.01240891
H     -0.68597846     1.81697915    -1.03031823
H     -0.89337009     1.89648943     0.72578345
H     -0.86929280    -0.46087030    -0.01602422
H      3.04652846    -0.29174531    -1.54574182
H      2.50176232     0.97352527    -0.34670944
H      2.18889162    -2.12280146     0.09296702
H      2.14336675    -0.34639121     3.00552184
H      0.65644203     0.73792701     2.97928884
      18
Molecule      19406 -1754.06090348   OC1C2CC2C11CC1
O      0.18698357     1.35757524    -0.21423358
C      0.03128721    -0.02558784    -0.00757100
C      0.31356865    -0.63439655     1.37154650
C     -0.74260539    -0.25409015     2.37911894
C     -1.06538703    -1.31236526     1.36511555
C     -1.38997348    -0.64152746     0.04508144
C     -2.66491201     0.03396090    -0.37094292
C     -2.16017971    -1.18365611    -1.11564317
H     -0.25732810     1.81431332     0.50824668
H      0.63677374    -0.50568666    -0.78206447
H      1.26664894    -1.04064270     1.68758016
H     -0.54675758    -0.59958021     3.38923936
H     -1.25280916     0.70657907     2.33762021
H     -1.31018298    -2.33233110     1.63425353
H     -3.54110112    -0.07637356     0.26003309
H     -2.57495411     0.99814717    -0.86174357
H     -1.75086227    -1.04416545    -2.11175230
H     -2.69692025    -2.11779559    -0.98177427
      17
Molecule      19407 -1630.03867700   OC1C2CC2C11CN1
O      0.20920450     1.36991175    -0.21092067
C      0.01974594    -0.00817178    -0.00171839
C      0.31037715    -0.64369612     1.36419638
C     -0.73250130    -0.27050404     2.38655983
C     -1.07493099    -1.31127834     1.36019186
C     -1.40929379    -0.60018571     0.06410112
C     -2.66392393     0.03647279    -0.39107277
N     -2.14151945    -1.18507283    -1.04576118
H     -0.18990834     1.83781948     0.53052576
H      0.59546861    -0.50674188    -0.78905136
H      1.26345383    -1.06381835     1.66024806
H     -0.53453827    -0.63248894     3.39015377
H     -1.23280538     0.69631512     2.36355310
H     -1.33695549    -2.33238405     1.60296033
H     -3.58695248    -0.10401410     0.16509217
H     -2.57978162     0.98378900    -0.91845033
H     -1.69330964    -0.94293957    -1.92750187
      16
Molecule      19408 -1566.54664142   OC1C2CC2C11CO1
O      0.24302584     1.39000856    -0.17461504
C      0.00992579     0.01595728    -0.00133952
C      0.30706862    -0.66315661     1.34446440
C     -0.70071969    -0.26682576     2.39051333
C     -1.09900080    -1.28526492     1.35788519
C     -1.43149820    -0.54439722     0.07905284
C     -2.69163235     0.00743408    -0.41853604
O     -2.06409704    -1.13144727    -1.03738389
H     -0.09460192     1.85130853     0.60055155
H      0.53142894    -0.48679022    -0.82109210
H      1.25022967    -1.12152848     1.61360385
H     -0.50493780    -0.65115197     3.38610563
H     -1.16647996     0.71729505     2.39009412
H     -1.39598572    -2.29770731     1.59678508
H     -3.62218670    -0.20276497     0.10708662
H     -2.67960003     0.91951698    -1.01337965
      17
Molecule      19409 -1627.18037137   OC1C2CN2C11CC1
O     -0.03176590     1.46874716     0.01442123
C     -0.00462603     0.05908591     0.04479839
C      0.19928359    -0.65668514     1.38572902
C     -0.91151554    -0.36602593     2.31261073
N     -1.13755862    -1.38352631     1.26550017
C     -1.38208074    -0.59836431     0.02491547
C     -2.69860618    -0.00062253    -0.34813627
C     -2.12132783    -1.15872291    -1.14100441
H      0.87485303     1.79282291     0.01474212
H      0.65684040    -0.34393603    -0.73386250
H      1.09823344    -1.18393941     1.68856189
H     -0.85024694    -0.79077489     3.30973294
H     -1.43280237     0.58469057     2.24075253
H     -3.54225763    -0.20657261     0.30252884
H     -2.69141531     0.98866955    -0.79213775
H     -1.73564211    -0.96568849    -2.13718699
H     -2.57577886    -2.13446374    -1.00785155
      17
Molecule      19410 -1628.73533983   OC1C2NC2C11CC1
O      0.14433598     1.37837678    -0.04555734
C      0.02681721    -0.01526626    -0.03249500
C      0.31420163    -0.72805342     1.30409828
N     -0.67928289    -0.15676959     2.25010120
C     -1.06850376    -1.27895445     1.34764060
C     -1.40488394    -0.63387870     0.02361915
C     -2.67904263     0.00791998    -0.42190579
C     -2.15668474    -1.22493595    -1.12865487
H     -0.28000472     1.67515592     0.77172579
H      0.61876153    -0.40270183    -0.86597890
H      1.24973027    -1.14112723     1.66011996
H     -0.48030983    -0.55135937     3.16871068
H     -1.42252550    -2.22039073     1.74937216
H     -3.55801632    -0.09107366     0.20648347
H     -2.59139517     0.96231152    -0.93123252
H     -1.73701254    -1.11098359    -2.12357401
H     -2.68198692    -2.16239756    -0.97334016
      16
Molecule      19411 -1504.32656753   OC1C2NC2C11CN1
O      0.16706504     1.39002221    -0.04823098
C      0.01730538     0.00000138    -0.02760184
C      0.31069379    -0.73257329     1.29657612
N     -0.67547479    -0.17248757     2.25407489
C     -1.07284836    -1.28435504     1.34310350
C     -1.42140594    -0.59898090     0.04023884
C     -2.67762302     0.00278190    -0.43676057
N     -2.13905691    -1.23280235    -1.05523169
H     -0.23669440     1.70207682     0.77344602
H      0.58469380    -0.40626720    -0.87097312
H      1.24814601    -1.15313935     1.63749337
H     -0.47576863    -0.57616660     3.16821008
H     -1.43272245    -2.23166104     1.72225294
H     -3.59993001    -0.13056702     0.12148578
H     -2.60060382     0.93735215    -0.98679157
H     -1.69060646    -1.01134530    -1.94210766
      15
Molecule      19412 -1440.62055122   OC1C2NC2C11CO1
O      0.20607822     1.40017106    -0.02466492
C      0.01127555     0.01738753    -0.02777137
C      0.30588837    -0.74778407     1.27959651
N     -0.64899036    -0.17132857     2.25691397
C     -1.09120062    -1.26553518     1.34265580
C     -1.43970447    -0.54874627     0.05509158
C     -2.69901189    -0.02432013    -0.45764183
O     -2.06018176    -1.17609251    -1.04683297
H     -0.16119218     1.71125078     0.81400304
H      0.52820517    -0.39845663    -0.89655833
H      1.23495445    -1.20098051     1.60073139
H     -0.45318564    -0.58933602     3.16532901
H     -1.47270701    -2.20575761     1.71842523
H     -3.62923766    -0.22781130     0.07021269
H     -2.68994014     0.87334492    -1.07322772
      16
Molecule      19413 -1565.53070359   OC1C2OC2C11CC1
O      0.15319998     1.37843004    -0.07098088
C      0.03142796    -0.01463835    -0.04284009
C      0.30425697    -0.71088862     1.30992802
O     -0.66847319    -0.17602688     2.22123587
C     -1.06296205    -1.25658906     1.34804550
C     -1.40242705    -0.62970848     0.01615503
C     -2.68000966     0.00848198    -0.42899975
C     -2.16213998    -1.22960104    -1.12739023
H     -0.29320450     1.69634056     0.72499998
H      0.62902138    -0.41409039    -0.86684826
H      1.23374854    -1.07700884     1.73030116
H     -1.44356061    -2.15694280     1.81540876
H     -3.55650035    -0.08392716     0.20368578
H     -2.59260327     0.95837042    -0.94673654
H     -1.74709594    -1.12430657    -2.12485066
H     -2.68616075    -2.16560628    -0.96047593
      15
Molecule      19414 -1440.56407536   OC1C2OC2C11CN1
O      0.17852048     1.38814136    -0.07578685
C      0.02268235    -0.00093335    -0.03711174
C      0.29990952    -0.71586382     1.30361127
O     -0.67010823    -0.19492291     2.22495522
C     -1.06638482    -1.26698332     1.34403489
C     -1.41842820    -0.59669668     0.03204990
C     -2.67793959     0.00349262    -0.44154464
N     -2.14462752    -1.23523387    -1.05457755
H     -0.24761341     1.72514565     0.72314198
H      0.59669285    -0.42069253    -0.86967800
H      1.23186832    -1.08722987     1.71304027
H     -1.44765057    -2.17717538     1.78899388
H     -3.59755494    -0.12445153     0.12227904
H     -2.60088190     0.93492849    -0.99693066
H     -1.70215382    -1.02257479    -1.94631058
      14
Molecule      19415 -1376.53928424   OC1C2OC2C11CO1
O      0.21453828     1.39743185    -0.05381283
C      0.01408276     0.01529458    -0.03932513
C      0.29283286    -0.73150513     1.28394313
O     -0.65264361    -0.19524483     2.22438057
C     -1.08601537    -1.25112036     1.34306577
C     -1.43921733    -0.54835652     0.04459736
C     -2.70221349    -0.02420100    -0.46138090
O     -2.06718195    -1.17698552    -1.05078215
H     -0.17318242     1.73466397     0.76405579
H      0.53758678    -0.41303902    -0.89857885
H      1.21832337    -1.13313589     1.67887195
H     -1.48322725    -2.15667378     1.78403909
H     -3.62963466    -0.22566048     0.07187372
H     -2.69381622     0.87233343    -1.07850072
      18
Molecule      19416 -1826.33995415   C1CC11C=CC2CC12
C      0.01581421     1.53619564    -0.00560635
C      1.30734147     0.76471351    -0.00186853
C     -0.01339470     0.02091073    -0.00457950
C     -0.46787462    -0.76109551     1.18067456
C     -1.03196010    -1.91905575     0.82040853
C     -1.09515462    -2.05702090    -0.66483635
C     -1.94472272    -1.02115711    -1.37921753
C     -0.46580577    -0.78060295    -1.20608493
H     -0.27755026     2.05109282     0.90339214
H     -0.28068642     2.04074868    -0.91902654
H      1.89227622     0.74138852    -0.91611533
H      1.89966936     0.75054899     0.90703303
H     -0.36087014    -0.39312255     2.19525925
H     -1.43442811    -2.66126568     1.49982900
H     -0.94671726    -3.02419455    -1.13273529
H     -2.28684942    -1.26114065    -2.38083038
H     -2.64280949    -0.44129964    -0.78428730
H      0.16395784    -0.79597669    -2.08862482
      17
Molecule      19417 -1699.97084227   C1CC11C=CC2NC12
C     -0.00298038     1.52187630    -0.02094787
C      1.30038990     0.77374150    -0.00314527
C     -0.00945512     0.00930824    -0.00096468
C     -0.46539042    -0.77370092     1.18332248
C     -1.02830033    -1.93348305     0.82694261
C     -1.07299309    -2.05206521    -0.66111717
N     -1.91024091    -0.98863295    -1.29763342
C     -0.44320170    -0.81094558    -1.19172214
H     -0.31229429     2.03835872     0.88146064
H     -0.31115855     2.00848080    -0.93981206
H      1.89005769     0.74635201    -0.91437128
H      1.88872823     0.77616830     0.90830941
H     -0.36210031    -0.40198502     2.19703250
H     -1.43822560    -2.67513854     1.50090288
H     -0.99365488    -3.01395989    -1.15642353
H     -2.11925342    -1.28004353    -2.25205074
H      0.15191598    -0.80031860    -2.09945045
      16
Molecule      19418 -1638.14986440   C1CC11C=CC2OC12
C      0.00179440     1.52418758    -0.02253842
C      1.29871846     0.77016280    -0.00609408
C     -0.01438223     0.00979378     0.00354624
C     -0.46949184    -0.77300885     1.18714716
C     -1.02372946    -1.93772750     0.82919123
C     -1.06169299    -2.04435413    -0.66137093
O     -1.85663791    -1.00999953    -1.29256268
C     -0.44427869    -0.81182235    -1.18542152
H     -0.30464351     2.04162503     0.88013537
H     -0.30686138     2.01006393    -0.94145913
H      1.88422937     0.73313195    -0.91956097
H      1.88914640     0.76915726     0.90364332
H     -0.37391102    -0.39829842     2.20057600
H     -1.42658642    -2.68732917     1.49786318
H     -1.05557365    -2.99778539    -1.18065400
H      0.09674523    -0.75233861    -2.12702102
      17
Molecule      19419 -1701.93369189   C1NC11C=CC2CC12
C      0.02252580     1.52874685    -0.02429372
N      1.25799056     0.73256808     0.05587841
C     -0.05052296     0.04197158     0.00279951
C     -0.46898192    -0.76388604     1.18676796
C     -0.99818035    -1.93362103     0.81391916
C     -1.06287080    -2.06302059    -0.67241509
C     -1.95131252    -1.05123467    -1.37369798
C     -0.47925443    -0.76509222    -1.20445039
H     -0.20689474     2.10449562     0.86888062
H     -0.22891184     2.02537885    -0.95839280
H      1.70129280     0.68689510    -0.85953250
H     -0.35462398    -0.40138307     2.20088442
H     -1.37714269    -2.69505616     1.48554015
H     -0.88442132    -3.02118413    -1.14764853
H     -2.29033376    -1.29148431    -2.37640854
H     -2.66403415    -0.49935662    -0.76983727
H      0.14853129    -0.74722355    -2.08926883
      16
Molecule      19420 -1575.09896797   C1NC11C=CC2NC12
C     -0.00577406     1.51379240    -0.04017737
N      1.24576920     0.74682599     0.05557349
C     -0.04747394     0.02884932     0.00619343
C     -0.46195938    -0.77926101     1.19048572
C     -0.99227767    -1.95006189     0.82286442
C     -1.04385983    -2.06020139    -0.66617876
N     -1.91821075    -1.01868175    -1.28938359
C     -0.45714088    -0.79849998    -1.19104957
H     -0.25572368     2.09105467     0.84590654
H     -0.26770600     1.99244071    -0.98041438
H      1.69753165     0.69874832    -0.85580311
H     -0.34774618    -0.41332558     2.20351927
H     -1.37635581    -2.71107641     1.49054307
H     -0.93771581    -3.01557118    -1.16844062
H     -2.12708363    -1.30602453    -2.24545362
H      0.13651740    -0.75883631    -2.09991018
      15
Molecule      19421 -1512.74523456   C1NC11C=CC2OC12
C     -0.00389788     1.51401082    -0.04418012
N      1.24373642     0.74615802     0.05136022
C     -0.04806790     0.02743403     0.01049682
C     -0.46013998    -0.78115939     1.19513726
C     -0.98763719    -1.95383708     0.82630109
C     -1.03576140    -2.05115194    -0.66553807
O     -1.86421384    -1.03370862    -1.28380196
C     -0.45840497    -0.80031724    -1.18528486
H     -0.25328308     2.09189962     0.84143976
H     -0.26892593     1.98888133    -0.98534810
H      1.69479088     0.69065872    -0.86027484
H     -0.34756281    -0.41469810     2.20825267
H     -1.36514005    -2.72183238     1.48899091
H     -1.00728806    -3.00011596    -1.19149490
H      0.08015966    -0.71517182    -2.12761720
      16
Molecule      19422 -1640.41517358   C1OC11C=CC2CC12
C      0.05345521     1.51999717    -0.00644167
O      1.20707374     0.67912871     0.00353514
C     -0.09069734     0.05616479     0.00221919
C     -0.49100963    -0.75101183     1.18975969
C     -0.97955871    -1.93795060     0.81200167
C     -1.02869168    -2.07329241    -0.67358364
C     -1.94309503    -1.08772708    -1.38138840
C     -0.48129387    -0.76138430    -1.20666171
H     -0.11982423     2.08934492     0.90678012
H     -0.12475390     2.06723502    -0.93182129
H     -0.39905653    -0.38174887     2.20353941
H     -1.34370717    -2.70770039     1.48246875
H     -0.82135812    -3.02758550    -1.14402770
H     -2.27092049    -1.33851250    -2.38515770
H     -2.67504804    -0.55785897    -0.78065021
H      0.16345187    -0.71508450    -2.07551877
      15
Molecule      19423 -1513.28238267   C1OC11C=CC2NC12
C      0.01889583     1.50670677    -0.02299531
O      1.19505234     0.69647789     0.00129537
C     -0.08532359     0.04228379     0.00476420
C     -0.47980741    -0.76706547     1.19339729
C     -0.97375236    -1.95331485     0.82193874
C     -1.01237833    -2.07026530    -0.66702335
N     -1.90739842    -1.05145089    -1.29838038
C     -0.45369296    -0.79813464    -1.19506166
H     -0.17501304     2.07901036     0.88356310
H     -0.17284823     2.03661930    -0.95519126
H     -0.38549938    -0.39426764     2.20583138
H     -1.34402625    -2.72178852     1.48911177
H     -0.88091211    -3.02509889    -1.16349872
H     -2.10732893    -1.34569465    -2.25429268
H      0.15929374    -0.73793058    -2.08727891
      14
Molecule      19424 -1450.02315310   C1OC11C=CC2OC12
C      0.01622994     1.50706052    -0.02655303
O      1.19195733     0.69894403    -0.00344331
C     -0.08360253     0.04079151     0.00752681
C     -0.47498686    -0.76907736     1.19748381
C     -0.97023202    -1.95534164     0.82620802
C     -1.00753717    -2.06027065    -0.66635326
O     -1.85397702    -1.06373896    -1.29277885
C     -0.45342814    -0.80234407    -1.19155650
H     -0.17812630     2.07868989     0.88000944
H     -0.18009011     2.03237435    -0.96007515
H     -0.37953414    -0.39598882     2.20984398
H     -1.33574575    -2.72885264     1.48937304
H     -0.95575468    -3.01144893    -1.18577898
H      0.10232513    -0.70414220    -2.11976098
      20
Molecule      19425 -1958.77394506   C1CC11CCC2CC12
C     -0.04636140     1.50180925     0.01101612
C      1.27909741     0.77549532    -0.05339978
C     -0.01340085    -0.00216366     0.00369441
C     -0.38097799    -0.82189780     1.24320997
C     -0.31018711    -2.29597762     0.77483221
C     -0.62878029    -2.24859130    -0.71494478
C     -1.81896406    -1.43212023    -1.15647222
C     -0.43562115    -0.82264465    -1.18812810
H     -0.30746091     2.00481916     0.93699436
H     -0.39207579     2.01206182    -0.88215654
H      1.82699246     0.79645341    -0.99046415
H      1.91087938     0.78517669     0.82926969
H      0.27830058    -0.61795776     2.09150992
H     -1.39789841    -0.57590414     1.56978772
H      0.70490010    -2.68782685     0.90956761
H     -0.98559178    -2.94440646     1.34350372
H     -0.32867685    -3.08791439    -1.33274835
H     -2.26438384    -1.68973063    -2.11141741
H     -2.53522704    -1.08455006    -0.41860444
H      0.01029412    -0.59798469    -2.15140200
      18
Molecule      19426 -1774.17195445   C1CC11CCC2OC12
C     -0.05914071     1.49442999    -0.00012926
C      1.27447648     0.78903070    -0.05865896
C     -0.00725571    -0.00771263     0.01716730
C     -0.38418376    -0.83417761     1.25122473
C     -0.32612531    -2.31102779     0.77993655
C     -0.60153068    -2.22920903    -0.71069338
O     -1.72774337    -1.40493714    -1.04567532
C     -0.40721222    -0.84536273    -1.16026385
H     -0.32926749     1.99973573     0.92150067
H     -0.41887345     1.98756872    -0.89721051
H      1.82066814     0.80348254    -0.99694983
H      1.90752438     0.81276370     0.82232855
H      0.27196795    -0.63921036     2.10361615
H     -1.40505797    -0.58854342     1.55621876
H      0.67287607    -2.73912473     0.92811524
H     -1.03988192    -2.94906644     1.30969218
H     -0.44480885    -3.08980476    -1.35659786
H     -0.09606237    -0.57754857    -2.16756905
      19
Molecule      19427 -1831.40521059   C1C2N1CCC21CC1
C      0.08794783     1.48969534     0.03674459
C      1.30827553     0.64302527    -0.04202752
N     -0.03251657     0.02485647    -0.00306291
C     -0.28635330    -0.51351385    -1.35624740
C      0.75751952     0.09584851    -2.32532275
C      1.92515597     0.43280923    -1.39954262
C      3.14243738     1.18643579    -1.86167106
C      3.25158400    -0.27901272    -1.51054880
H     -0.20023863     1.93751507     0.98352328
H     -0.19630052     2.06923660    -0.83855583
H      1.93714139     0.50878148     0.83485505
H     -0.16323089    -1.60004003    -1.29513623
H     -1.31961390    -0.31236577    -1.65526359
H      1.03683801    -0.59692275    -3.12346887
H      0.37048921     0.99972855    -2.80807050
H      3.19991353     1.46770297    -2.90828225
H      3.58664104     1.90836805    -1.18412351
H      3.76846779    -0.54692903    -0.59425793
H      3.38175766    -0.99074067    -2.31937515
      18
Molecule      19428 -1765.41443230   C1CC11COC2CC12
C     -0.06187886     1.49102644     0.03397235
C      1.28008846     0.80010315    -0.06894169
C      0.01052123    -0.00954307    -0.01485979
C     -0.34391908    -0.85924426     1.20932592
O     -0.38521960    -2.21540221     0.76443169
C     -0.64091669    -2.21444339    -0.61715015
C     -1.81911126    -1.43567845    -1.14271453
C     -0.41577400    -0.84469574    -1.19119109
H     -0.32234905     1.96041659     0.97814386
H     -0.43797459     2.01442422    -0.83858546
H      1.81338394     0.85745802    -1.01266859
H      1.92393484     0.79995210     0.80492031
H      0.39022613    -0.78814443     2.01797953
H     -1.32371030    -0.56532532     1.61514752
H     -0.32329644    -3.13666113    -1.08862146
H     -2.24643997    -1.76407361    -2.08424532
H     -2.53995241    -1.02552913    -0.44338589
H      0.06658815    -0.68556336    -2.14860471
      18
Molecule      19429 -1770.53741960   C1CC11OCC2CC12
C     -0.09595744     1.48293555     0.04904745
C      1.25944772     0.79341373    -0.03407557
C     -0.01946073    -0.00330326    -0.05056614
O     -0.38514387    -0.72490340     1.10771671
C     -0.29288655    -2.11789777     0.80177306
C     -0.61665635    -2.23048256    -0.67772015
C     -1.80880404    -1.44349542    -1.15817371
C     -0.42881005    -0.83531689    -1.23123532
H     -0.38488336     1.89671353     1.00870235
H     -0.45036940     2.03934462    -0.81187015
H      1.83447972     0.88636251    -0.94991667
H      1.84863020     0.75346639     0.87522260
H      0.72141302    -2.50031536     0.99728461
H     -0.99417741    -2.63851481     1.46213791
H     -0.29257024    -3.11131454    -1.21894664
H     -2.26367220    -1.75405193    -2.09212737
H     -2.50174989    -1.05134548    -0.42042014
H      0.03924212    -0.65194638    -2.19061013
      17
Molecule      19430 -1644.18587798   C1CC11OCC2NC12
C     -0.13801966     1.48259249     0.03748663
C      1.23449450     0.83087525    -0.04445485
C     -0.02333434    -0.00130732    -0.03996728
O     -0.36308699    -0.72358214     1.12402982
C     -0.37213916    -2.11940676     0.82352095
C     -0.62018075    -2.21437584    -0.66887209
N     -1.77431358    -1.39893361    -1.09983627
C     -0.40082939    -0.85410618    -1.21044649
H     -0.43648760     1.89679108     0.99381415
H     -0.51552182     2.01727383    -0.82722187
H      1.80334838     0.92639778    -0.96428615
H      1.82916020     0.81374002     0.86183073
H      0.59342567    -2.58899094     1.06946909
H     -1.15638773    -2.57989132     1.43232543
H     -0.35109636    -3.11495975    -1.21007751
H     -2.07321581    -1.71654820    -2.01952224
H      0.03876427    -0.66902832    -2.18415556
      16
Molecule      19431 -1582.22433799   C1CC11OCC2OC12
C     -0.13063999     1.47621823     0.04106504
C      1.24283201     0.83283708    -0.05261230
C     -0.00981867    -0.00831607    -0.03358378
O     -0.33829131    -0.73639034     1.13012123
C     -0.36062323    -2.12956116     0.82059241
C     -0.60852010    -2.20871683    -0.67189539
O     -1.71217028    -1.40541528    -1.09868348
C     -0.38754479    -0.86110918    -1.20104719
H     -0.42382495     1.88719138     1.00033645
H     -0.52006421     2.00774601    -0.82020742
H      1.80227022     0.92761430    -0.97808182
H      1.84577169     0.81705964     0.84805039
H      0.59893980    -2.61489977     1.06031082
H     -1.14953243    -2.59097834     1.42269114
H     -0.42284912    -3.12372948    -1.22740036
H     -0.02443695    -0.64416445    -2.20113615
      18
Molecule      19432 -1711.60110276   C1NC11CCC2NC12
C     -0.00984851     1.47746499    -0.00466957
N      1.24758005     0.69767297    -0.00088295
C     -0.05244535     0.00033388     0.01597463
C     -0.39091407    -0.84096230     1.24636335
C     -0.28528544    -2.31134578     0.76209481
C     -0.58936139    -2.23693969    -0.72595045
N     -1.79591626    -1.43525480    -1.02786333
C     -0.45000151    -0.82771327    -1.17291532
H     -0.19840400     2.03922856     0.90659429
H     -0.30631289     1.98960887    -0.91698767
H      1.64317779     0.68070238    -0.93925983
H      0.28368004    -0.61491150     2.07421594
H     -1.41457828    -0.62679953     1.56322897
H      0.73333702    -2.69312799     0.89618452
H     -0.96582953    -2.97795998     1.30012698
H     -0.33855472    -3.06904404    -1.37618211
H     -2.13891553    -1.68832092    -1.95157243
H     -0.09377207    -0.55482551    -2.16272845
      17
Molecule      19433 -1650.10705733   C1NC11CCC2OC12
C     -0.03409891     1.47941533    -0.01074326
N      1.23380304     0.72095495    -0.00802443
C     -0.05343213     0.00112833     0.02474633
C     -0.37974908    -0.84160327     1.25802216
C     -0.29265851    -2.31321037     0.77184957
C     -0.58554063    -2.22839385    -0.71544886
O     -1.74096847    -1.43561321    -1.02820024
C     -0.44407873    -0.83498901    -1.15898716
H     -0.22723470     2.04307200     0.89812894
H     -0.34608973     1.97785464    -0.92536721
H      1.62656660     0.70168400    -0.94771286
H      0.30933544    -0.62208561     2.07537668
H     -1.39572789    -0.62028659     1.59470389
H      0.71703514    -2.71791871     0.90884897
H     -0.98761142    -2.97307243     1.29932038
H     -0.41177929    -3.07640818    -1.37311499
H     -0.15366573    -0.54152958    -2.16653453
      18
Molecule      19434 -1707.84357606   C1NC11CCN2CC12
C     -0.03543173     1.48823566     0.00022101
N      1.22655616     0.72072867     0.00101029
C     -0.06353131     0.00872510     0.02592732
C     -0.37198789    -0.84337077     1.25258541
C     -0.29375251    -2.28653995     0.69429614
N     -0.57598896    -2.23867293    -0.75908372
C     -1.79960511    -1.50069878    -1.09413685
C     -0.47783663    -0.82055660    -1.15898433
H     -0.22637542     2.05347335     0.90884612
H     -0.34224098     1.99096116    -0.91408183
H      1.62006560     0.70276434    -0.93796620
H      0.34985412    -0.65916181     2.04991740
H     -1.36848107    -0.61561474     1.64448120
H      0.71944910    -2.68473809     0.80839989
H     -0.98299480    -2.97929146     1.18589945
H     -2.28260810    -1.82273568    -2.01214601
H     -2.48623623    -1.22087587    -0.29875859
H     -0.01866853    -0.60429937    -2.12165232
      17
Molecule      19435 -1641.58924380   C1NC11COC2CC12
C     -0.04097119     1.48595322     0.01641234
N      1.23757808     0.74280966    -0.01676593
C     -0.03572560     0.00694053    -0.01028831
C     -0.33957369    -0.86310607     1.21022593
O     -0.35905211    -2.21634307     0.74791544
C     -0.62145234    -2.21035060    -0.63067668
C     -1.82831924    -1.46675792    -1.13493223
C     -0.44639770    -0.82545980    -1.19192002
H     -0.23204841     2.01903095     0.94485757
H     -0.36816646     2.01064537    -0.87780724
H      1.62773468     0.76458295    -0.95666219
H      0.42980017    -0.76649274     1.97976749
H     -1.31311145    -0.59872814     1.64786401
H     -0.27523367    -3.11458755    -1.11644098
H     -2.25092901    -1.79174608    -2.07953709
H     -2.55591416    -1.08988511    -0.42424797
H      0.01489125    -0.62979714    -2.15375590
      18
Molecule      19436 -1773.16229171   C1C2CCC3(CO3)C12
C      0.08502783     1.61245873     0.32590279
C      1.24320699     0.72977176    -0.05214823
C      2.12541337     0.19706323     1.07495093
C      1.13911316    -0.35715916     2.12798035
C     -0.10735948    -0.73764601     1.32743152
C     -0.69789534    -2.08177132     1.34922454
O     -1.31312053    -0.99584036     2.05135405
C     -0.14173987     0.13340086     0.10405606
H      0.01894553     2.01107662     1.33294629
H     -0.29855271     2.28020024    -0.43743921
H      1.68396323     0.85558552    -1.03473752
H      2.75572033    -0.61033620     0.68508760
H      2.79528752     0.95751142     1.49013263
H      1.54543501    -1.19797918     2.69451737
H      0.86455082     0.41365926     2.85587060
H     -1.24865028    -2.44966147     0.48324868
H     -0.25773626    -2.85668679     1.97701154
H     -0.73475569    -0.18610132    -0.74478372
      17
Molecule      19437 -1649.50841330   C1OC11CCC2NC12
C      0.02037687     1.45862208     0.00135825
O      1.19904306     0.64403039    -0.05697132
C     -0.08154105    -0.00055343     0.01232036
C     -0.40145103    -0.83998470     1.24778067
C     -0.27451692    -2.31113631     0.77143607
C     -0.55992413    -2.24773675    -0.72117714
N     -1.77486990    -1.46849145    -1.04149965
C     -0.43788894    -0.84057090    -1.18007693
H     -0.11577944     2.01547559     0.92809700
H     -0.20968544     2.01489159    -0.90687243
H      0.27313145    -0.59418188     2.07039560
H     -1.42617133    -0.63619671     1.56787435
H      0.74527665    -2.68245919     0.92227616
H     -0.95694837    -2.98053830     1.30326710
H     -0.28626565    -3.07871204    -1.36311639
H     -2.10515998    -1.73264471    -1.96653071
H     -0.06103872    -0.56232258    -2.15806384
      16
Molecule      19438 -1587.40882122   C1OC11CCC2OC12
C     -0.00635016     1.46216205    -0.00547762
O      1.18276204     0.66459108    -0.06857540
C     -0.08586660     0.00125159     0.01935332
C     -0.38832919    -0.83977196     1.25855860
C     -0.28001812    -2.31210204     0.77977620
C     -0.56208885    -2.23835882    -0.71033379
O     -1.72849843    -1.46760318    -1.03299613
C     -0.44113841    -0.84745309    -1.16806583
H     -0.14315433     2.02171113     0.91924807
H     -0.25430800     2.00672073    -0.91586763
H      0.30511725    -0.60016734     2.06701896
H     -1.40350451    -0.62957083     1.60428848
H      0.73216329    -2.70508831     0.92908936
H     -0.97357216    -2.97590260     1.30385178
H     -0.36984301    -3.08683150    -1.36175183
H     -0.13945874    -0.55141607    -2.16876601
      17
Molecule      19439 -1645.39697126   C1OC11CCN2CC12
C     -0.01135673     1.46874599     0.00860566
O      1.17365451     0.66837765    -0.06403748
C     -0.09543856     0.00670485     0.02142953
C     -0.37487908    -0.84367271     1.25609604
C     -0.29135191    -2.28966218     0.70473098
N     -0.56382869    -2.25047175    -0.74996946
C     -1.79046710    -1.52800409    -1.09973440
C     -0.47542834    -0.83463079    -1.16361476
H     -0.14526493     2.02555549     0.93573372
H     -0.26067215     2.01921659    -0.89811486
H      0.35916646    -0.64369927     2.03872846
H     -1.36582327    -0.61997701     1.66355729
H      0.72105708    -2.68665878     0.82802926
H     -0.98392887    -2.97893270     1.19621679
H     -2.26424878    -1.86047292    -2.01859113
H     -2.48603681    -1.24748424    -0.31181575
H      0.00425876    -0.61139776    -2.11152935
      16
Molecule      19440 -1579.23551039   C1OC11COC2CC12
C     -0.01886931     1.47791782     0.02496788
O      1.17726634     0.69475393    -0.08452981
C     -0.08038577     0.01624241    -0.01282971
C     -0.35442043    -0.85532727     1.21329963
O     -0.35822140    -2.20684899     0.75477350
C     -0.60283548    -2.21167234    -0.62958498
C     -1.82225190    -1.50035595    -1.14456656
C     -0.45683679    -0.82495539    -1.19535999
H     -0.14637961     2.00522544     0.97062404
H     -0.28721547     2.05226289    -0.86083915
H      0.42638297    -0.73863296     1.96947524
H     -1.32387365    -0.60249913     1.66616193
H     -0.22660278    -3.10764637    -1.10750350
H     -2.22905670    -1.83399207    -2.09286723
H     -2.56527145    -1.14231345    -0.43981721
H      0.01859630    -0.60879905    -2.14349682
      20
Molecule      19441 -1939.62612112   C1CC11CCC11CC1
C      0.08456106     1.48851082    -0.08728470
C      1.34974533     0.66728875     0.02941636
C      0.01340231    -0.00952520    -0.00288266
C     -0.67293930    -0.81519103     1.11282753
C     -1.43393436    -1.62813987     0.01815419
C     -0.55779277    -0.95429402    -1.05108812
C     -0.89101910    -0.68125934    -2.48613003
C      0.20574872    -1.66195448    -2.13391787
H     -0.23637622     2.06457337     0.77531620
H     -0.13091212     1.95934327    -1.04166742
H      1.98790911     0.58856307    -0.84595492
H      1.89134160     0.68468885     0.97029605
H      0.02188438    -1.42712181     1.69544439
H     -1.29721904    -0.24259330     1.80371205
H     -1.35388348    -2.71606664     0.08831096
H     -2.49185119    -1.36002115    -0.05671877
H     -1.82598018    -1.07113574    -2.87693439
H     -0.60099992     0.27636059    -2.90871561
H      1.23374143    -1.36341409    -2.31574992
H      0.01698267    -2.72065397    -2.28375734
      18
Molecule      19442 -1755.04107327   C1CC11CCC11CO1
C      0.29804298     1.50869252    -0.10517545
C      1.38170247     0.47288048     0.07471088
C     -0.05999407     0.05650214    -0.00725688
C     -0.86230097    -0.70186550     1.06425431
C     -1.18843343    -1.79984222    -0.00096234
C     -0.61061253    -0.86759824    -1.07341576
C     -1.11429022    -0.56444269    -2.41396002
O      0.11022819    -1.29212781    -2.21571609
H      0.05271054     2.14689156     0.73793219
H      0.20989273     1.99557347    -1.07164231
H      2.00763260     0.23650937    -0.77925544
H      1.87725855     0.40810494     1.03807491
H     -0.30068073    -1.03750435     1.93899496
H     -1.75060384    -0.16096800     1.40223857
H     -0.58138780    -2.70094208     0.11743566
H     -2.23621148    -2.08805865    -0.11012358
H     -1.93869784    -1.14442321    -2.82815936
H     -0.99912109     0.43694400    -2.82740183
      18
Molecule      19443 -1750.28580651   C1CC11COC11CC1
C      0.11551683     1.50602059    -0.09022998
C      1.36561813     0.67152628     0.09164287
C      0.02484787     0.01512238    -0.00607588
C     -0.70040145    -0.84694019     1.02344122
O     -1.14997647    -1.74742423    -0.01827813
C     -0.48811158    -0.97537045    -1.02498234
C     -1.08122500    -0.77502690    -2.37927059
C      0.17854227    -1.61598667    -2.19596751
H     -0.24254035     2.08770282     0.75350482
H     -0.05162912     1.97406560    -1.05540886
H      2.04386733     0.57523241    -0.75054471
H      1.85786692     0.68559787     1.05908303
H     -0.06344143    -1.35893228     1.75536352
H     -1.54316061    -0.37113907     1.54009773
H     -2.00616286    -1.30007145    -2.59264768
H     -0.99269598     0.19949672    -2.84965461
H      1.12671089    -1.21531827    -2.54127234
H      0.07919858    -2.69215954    -2.28921086
      17
Molecule      19444 -1626.50830873   C1CC11OCC11CN1
C      0.10634171     1.52109508    -0.09349742
C      1.31043610     0.61060731     0.11449911
C     -0.05958475     0.03865086    -0.05022085
O     -0.74601466    -0.61727751     1.01704109
C     -1.29807658    -1.60999509     0.11276771
C     -0.59760087    -0.94275298    -1.06611785
C     -0.99320767    -0.73303191    -2.47052858
N      0.11590436    -1.64757527    -2.11686773
H     -0.25367041     2.07751228     0.76518457
H     -0.00204142     2.03285715    -1.04478203
H      2.02609598     0.50237434    -0.69571921
H      1.74303482     0.56641025     1.10810053
H     -0.94429837    -2.62079104     0.34298658
H     -2.39360777    -1.58680652     0.10601036
H     -1.87663734    -1.22246909    -2.87230385
H     -0.76130283     0.22658517    -2.92722850
H      1.01645869    -1.20654897    -2.29269394
      16
Molecule      19445 -1563.86152840   C1CC11OCC11CO1
C      0.12842121     1.54102161    -0.07592719
C      1.30040613     0.58679985     0.11143069
C     -0.08922726     0.06641365    -0.04366906
O     -0.80067025    -0.59865958     1.00613226
C     -1.28435593    -1.61994171     0.09774762
C     -0.62385188    -0.89586757    -1.07295206
C     -1.01290567    -0.73004352    -2.46953500
O      0.13985666    -1.50536156    -2.08807622
H     -0.20188685     2.09989649     0.79306096
H      0.02101263     2.06400371    -1.02100245
H      1.98828464     0.43312693    -0.71341712
H      1.74118192     0.52542599     1.10034539
H     -0.85731597    -2.60581189     0.31495800
H     -2.37815874    -1.67716480     0.09080254
H     -1.84729213    -1.30261091    -2.87254808
H     -0.79557674     0.20316261    -2.98717642
      18
Molecule      19446 -1692.43508105   C1NC11CCC11CN1
C      0.30285009     1.45841766    -0.13739379
N      1.32112685     0.44013114     0.19672391
C     -0.07117689     0.03571093    -0.00132220
C     -0.86905410    -0.70746923     1.07963850
C     -1.21791774    -1.81131805     0.02854529
C     -0.57599949    -0.93870517    -1.05861793
C     -1.07078788    -0.61842871    -2.41620810
N      0.13627866    -1.45020792    -2.22405193
H      0.08089644     2.16097113     0.66195303
H      0.30703243     1.89824139    -1.13281066
H      1.88000478     0.21703709    -0.62557306
H     -0.27209616    -1.03236681     1.93356137
H     -1.73897730    -0.15270223     1.44006425
H     -0.67701663    -2.74778763     0.18347931
H     -2.27927667    -2.03227975    -0.10350713
H     -1.92772939    -1.14998657    -2.82248024
H     -0.95630907     0.40014075    -2.77963500
H      0.97556843    -0.90068723    -2.40392001
      17
Molecule      19447 -1631.38468481   C1NC11CCC11CO1
C      0.29641344     1.48095975    -0.10250490
N      1.30765211     0.42934260     0.12080584
C     -0.10295445     0.06364134     0.01081852
C     -0.85402765    -0.73394872     1.08734994
C     -1.21028330    -1.80746218     0.00383381
C     -0.62787602    -0.87062846    -1.06283746
C     -1.07204158    -0.58971424    -2.42897346
O      0.16040008    -1.28278234    -2.16758677
H      0.14670022     2.15442267     0.73755177
H      0.23763963     1.95668355    -1.07916965
H      1.76613319     0.19829986    -0.76012095
H     -0.22898703    -1.07989478     1.91210537
H     -1.72741000    -0.21457971     1.48938702
H     -0.62839236    -2.72719836     0.10007840
H     -2.26645168    -2.06348052    -0.10318757
H     -1.85873254    -1.19633646    -2.87631555
H     -0.96569397     0.41152606    -2.84446584
      16
Molecule      19448 -1565.92666206   C1OC11CCC11CO1
C      0.12467981     1.49898388    -0.05878078
O      1.22637689     0.58408236     0.00136966
C     -0.07790539     0.04858025    -0.00285991
C     -0.68134673    -0.82004474     1.11105135
C     -1.38455340    -1.68609624     0.01396494
C     -0.62192520    -0.89926586    -1.06408505
C     -0.87030915    -0.71399995    -2.49398857
O      0.20960193    -1.52908794    -2.02189839
H     -0.03706397     2.09768884     0.83711920
H      0.01021759     2.03082349    -1.00251920
H      0.08547790    -1.36610224     1.66540041
H     -1.33644147    -0.30759971     1.81841879
H     -1.14638841    -2.75108080     0.03201485
H     -2.46905709    -1.56116150    -0.02883151
H     -1.69000384    -1.25041365    -2.97139278
H     -0.57373787     0.21303997    -2.98374937
      16
Molecule      19449 -1663.74221058   C#CC1C2CC1C=C2
C     -0.09382753    -1.21887128    -0.11636446
C     -0.04035075    -0.01879678    -0.04193918
C      0.00442236     1.42790305     0.02834582
C      0.00604212     2.08112492     1.47742121
C      1.52581872     1.70964654     1.52935713
C      1.44122105     2.10762465     0.01777905
C      1.02751234     3.57841368     0.13610827
C      0.09057293     3.56111214     1.08900207
H     -0.13875803    -2.27783789    -0.17983873
H     -0.71213661     1.87102848    -0.66815860
H     -0.70448469     1.76695993     2.24031080
H      2.16490304     2.32173755     2.16884218
H      1.70616406     0.64379570     1.68732825
H      2.19745039     1.82054242    -0.71108962
H      1.41725829     4.40037706    -0.44695125
H     -0.50057958     4.36496236     1.50354718
      14
Molecule      19450 -1470.69896259   C#CC1C2OC1C=C2
C     -0.06252303    -1.21073264    -0.08294961
C     -0.02589635    -0.01014235    -0.02571878
C     -0.01381249     1.43626418     0.01204137
C      0.06014233     2.09937347     1.44529478
O      1.48181400     1.76567668     1.46471646
C      1.40892711     2.12452695     0.05093018
C      1.01445529     3.60858308     0.11690356
C      0.08612398     3.59126612     1.07656129
H     -0.08435253    -2.27159957    -0.12304238
H     -0.73905164     1.86803320    -0.68170432
H     -0.50936439     1.73606460     2.29826156
H      2.24881668     1.78750298    -0.55312517
H      1.39894413     4.41467292    -0.48960346
H     -0.52166119     4.37884707     1.49581844
      15
Molecule      19451 -1581.69723004   N#CC1C2CC1C=C2
N     -0.09493134    -1.16407340    -0.11589585
C     -0.05058445    -0.00985112    -0.05155175
C     -0.00720538     1.44343541     0.01765264
C      0.00007333     2.07411198     1.47223296
C      1.51782436     1.68882427     1.52007107
C      1.43548652     2.10084020     0.01083646
C      1.03372695     3.57556257     0.14289213
C      0.09791027     3.55814800     1.09577276
H     -0.72775511     1.87114802    -0.68226540
H     -0.71525840     1.75765618     2.22876387
H      2.16075714     2.29219546     2.16261382
H      1.69363172     0.62091250     1.67322944
H      2.18460491     1.81165189    -0.72358470
H      1.43616169     4.39789895    -0.43029403
H     -0.48278015     4.36218723     1.52361947
      14
Molecule      19452 -1454.56694916   N#CC1C2NC1C=C2
N     -0.09823252    -1.15724899    -0.11723991
C     -0.03483198    -0.00573007    -0.03487390
C     -0.00548311     1.44728812     0.02008356
C      0.04162788     2.08763266     1.46508267
N      1.48212958     1.66788794     1.47156170
C      1.42840603     2.11349957     0.03983852
C      1.02424811     3.59943047     0.12901174
C      0.09272621     3.58206478     1.08646906
H     -0.72805967     1.87348932    -0.67525546
H     -0.60314228     1.74524268     2.27241471
H      2.05686482     2.28935003     2.04206750
H      2.22376793     1.79797131    -0.63290651
H      1.39526612     4.40911842    -0.48207375
H     -0.52246747     4.37336585     1.48902812
      13
Molecule      19453 -1387.82190449   N#CC1C2OC1C=C2
N     -0.07084102    -1.15719573    -0.08925889
C     -0.03746435    -0.00293215    -0.03690787
C     -0.02829278     1.45160343    -0.00175385
C      0.05087851     2.09044707     1.43761541
O      1.46797286     1.73754611     1.45071766
C      1.40111719     2.11568423     0.04166025
C      1.02185436     3.60436167     0.12453999
C      0.09423934     3.58704699     1.08380688
H     -0.75787134     1.86545633    -0.69996921
H     -0.52456453     1.72233274     2.28377850
H      2.23408217     1.77392245    -0.56825768
H      1.42176015     4.41193682    -0.46927638
H     -0.50025532     4.37605620     1.51827294
      18
Molecule      19454 -1810.79717212   C#CC1C2CC1CC2
C     -0.07037950    -1.20796435    -0.09831904
C     -0.03351868    -0.00682511    -0.03674967
C     -0.00781439     1.44016770     0.01788648
C     -0.06873784     2.07918634     1.45479172
C      1.45310419     1.77536101     1.55248905
C      1.41787430     2.10643904     0.03360662
C      1.05170692     3.60177156     0.03360097
C     -0.08098129     3.58100704     1.11643949
H     -0.10169674    -2.26779255    -0.15137809
H     -0.71289877     1.85481497    -0.71170636
H     -0.78124356     1.71588074     2.19477090
H      2.06125663     2.41311093     2.20086854
H      1.65938014     0.72279545     1.74807739
H      2.19584990     1.77045732    -0.65129837
H      1.89934435     4.22980333     0.32169444
H      0.69630414     3.94564943    -0.94205311
H     -1.04614321     3.91370708     0.72370908
H      0.15677212     4.19785827     1.98757601
      16
Molecule      19455 -1618.68954075   C#CC1C2CC1OC2
C     -0.08259605    -1.21441101    -0.09361452
C     -0.04209107    -0.01334220    -0.03474166
C     -0.00248694     1.43007132     0.01538014
C     -0.02317852     2.08358141     1.45436017
C      1.49711411     1.74196171     1.53566001
C      1.41294463     2.11157436     0.03797440
O      1.08533172     3.50348989     0.04333371
C      0.05230399     3.56059902     1.05882546
H     -0.12012896    -2.27417949    -0.14711561
H     -0.69192286     1.86876313    -0.71271906
H     -0.74507118     1.78511738     2.21221496
H      2.13315114     2.36850439     2.16478465
H      1.68070499     0.68275853     1.71058441
H      2.18536132     1.90753899    -0.70054211
H     -0.87496944     3.95183092     0.62511768
H      0.36766391     4.21365403     1.88077580
      16
Molecule      19456 -1622.46212767   C#CC1C2CCC1O2
C     -0.10480274    -1.30588046    -0.13336647
C     -0.06001220    -0.10561154    -0.06418155
C      0.00267554     1.33581208     0.02734310
C     -0.04160189     2.08394495     1.39734196
C      1.05981562     1.40949904     2.23689794
C      2.18027175     1.42994682     1.14729839
C      1.35909741     2.10951668     0.03522398
O      0.67808189     3.17896071     0.75648315
H     -0.15000472    -2.36487870    -0.19950311
H     -0.68386027     1.82099375    -0.66954143
H     -0.97807968     2.37728437     1.87030656
H      1.30730505     2.01136282     3.11312892
H      0.78779608     0.40205394     2.55907563
H      3.03785975     2.04293887     1.43023811
H      2.52870609     0.43382422     0.86610019
H      1.85227776     2.42895650    -0.88209033
      17
Molecule      19457 -1729.28808466   N#CC1C2CC1CC2
N     -0.06765390    -1.15318565    -0.09420367
C     -0.03874406     0.00205667    -0.04196324
C     -0.01683756     1.45313791     0.00890634
C     -0.07327541     2.07520636     1.45188542
C      1.44699404     1.75982215     1.54535624
C      1.41498620     2.10262822     0.02849041
C      1.05579899     3.59993374     0.03820256
C     -0.07645507     3.57907249     1.12111456
H     -0.72544362     1.85052642    -0.72433533
H     -0.78945310     1.70961619     2.18640443
H      2.05815264     2.39044683     2.19651561
H      1.65023429     0.70539146     1.73754369
H      2.18744262     1.76446726    -0.66074346
H      1.90905231     4.21750596     0.33040946
H      0.70383399     3.95280636    -0.93504729
H     -1.03974949     3.92068562     0.73255531
H      0.16569247     4.18538307     1.99779848
      15
Molecule      19458 -1536.39983151   N#CC1C2CC1OC2
N     -0.07975039    -1.16054063    -0.08585326
C     -0.04964244    -0.00506693    -0.03763587
C     -0.01327838     1.44194019     0.00801542
C     -0.02800837     2.07946336     1.45189565
C      1.48992368     1.72501346     1.52981793
C      1.41172998     2.10843275     0.03501588
O      1.09034755     3.49743022     0.04594679
C      0.05909257     3.55849610     1.06411012
H     -0.70574991     1.86432497    -0.72435931
H     -0.75401299     1.78074601     2.20507778
H      2.12886986     2.34294568     2.16339409
H      1.66993521     0.66373517     1.69974517
H      2.17903615     1.89886793    -0.70662132
H     -0.86372064     3.96199595     0.63369929
H      0.38203975     4.20012959     1.89112558
      16
Molecule      19459 -1602.24000752   N#CC1C2CCC1N2
N     -0.11386825    -1.24287702    -0.14146416
C     -0.07949844    -0.08803799    -0.08378504
C     -0.01089784     1.36168535     0.01489081
C     -0.07015015     2.08721331     1.40292891
C      1.03271636     1.39355916     2.21890245
C      2.15701931     1.41442734     1.13076987
C      1.36417957     2.11382652     0.01473690
N      0.71273727     3.22721102     0.79833963
H     -0.70551394     1.81866080    -0.69404962
H     -1.01934802     2.31268817     1.88750468
H      1.28920578     1.97983640     3.10229234
H      0.75267370     0.38463641     2.52832080
H      3.02020635     2.01196806     1.42697759
H      2.49465719     0.41696920     0.84238444
H      1.87493988     2.36639055    -0.91368350
H      0.09003930     3.73093562     0.16460021
      15
Molecule      19460 -1539.55557663   N#CC1C2CCC1O2
N     -0.11575292    -1.24252978    -0.14205397
C     -0.07698535    -0.08839763    -0.08065930
C     -0.00938117     1.35817887     0.01595574
C     -0.04333533     2.08231868     1.39780831
C      1.05021361     1.38214428     2.22613399
C      2.17054834     1.40258063     1.13581730
C      1.35906176     2.10792286     0.03300374
O      0.68776843     3.17438298     0.76638437
H     -0.69721709     1.83628754    -0.68185924
H     -0.97829088     2.37927463     1.86996549
H      1.30433889     1.97238618     3.10786836
H      0.76736832     0.37534651     2.54110471
H      3.03389887     2.00392580     1.42465928
H      2.51183186     0.40716683     0.84336473
H      1.85063034     2.43092269    -0.88312323
      16
Molecule      19461 -1593.74729437   N#CC1C2CN1CC2
N     -0.09174296    -1.14103114    -0.12591017
C     -0.03363160     0.01135822    -0.05927091
C     -0.01205234     1.46533500     0.02672855
C     -0.11562817     2.07403689     1.46249130
C      1.39850687     1.75491235     1.50992977
N      1.40043776     2.04655672     0.01667691
C      1.05096711     3.50026813     0.04064880
C     -0.09105779     3.57131666     1.11596687
H     -0.66868676     1.87700776    -0.74591861
H     -0.83572600     1.71830008     2.19940193
H      2.05350092     2.39874732     2.10230399
H      1.63365807     0.70468436     1.68677615
H      1.93886241     4.07337294     0.31477968
H      0.72913352     3.81810956    -0.95361540
H     -1.04097160     3.93026251     0.71120560
H      0.16817874     4.18898745     1.97954614
      16
Molecule      19462 -1637.06301800   O=CC1C2CC1C=C2
O     -0.66865167     0.80655284     0.62706721
C      0.13733757     1.02549568    -0.24411456
C      1.31234127     1.95844464    -0.14510602
C      1.11979978     3.40294906    -0.78535763
C      0.37257565     3.76531130     0.54103181
C      1.47642890     2.82895555     1.14892232
C      2.73785895     3.62026255     0.77243137
C      2.50791144     3.99074561    -0.49066312
H      0.05881964     0.51072766    -1.23122955
H      2.20499244     1.43296414    -0.50325105
H      0.68146292     3.54469449    -1.77292015
H      0.39282549     4.81407428     0.84293811
H     -0.63361959     3.34878311     0.61662400
H      1.38761597     2.39483294     2.14261559
H      3.59014946     3.80694856     1.40984207
H      3.11503842     4.56498272    -1.17569244
      14
Molecule      19463 -1445.61301655   O=CC1C2OC1C=C2
O     -0.01363083    -0.05757229    -0.18005601
C      0.02558426     1.12480274     0.05592692
C      1.30097996     1.92883632     0.03751515
C      1.18182583     3.33606104    -0.65352186
O      0.47452162     3.80090650     0.54250619
C      1.45199232     2.94882916     1.22452454
C      2.78227016     3.63827047     0.86424742
C      2.59592508     3.90549420    -0.42865501
H     -0.88773105     1.70318558     0.30537968
H      2.15481532     1.29886920    -0.21518075
H      0.65503152     3.50544201    -1.59130290
H      1.20921908     2.71140808     2.25909887
H      3.61448739     3.83280559     1.52344267
H      3.22780061     4.38728073    -1.15912913
      15
Molecule      19464 -1522.34550193   O=CN1C2CC1C=C2
O      0.02008317     0.01270001    -0.39544031
C      0.03026677     1.19363996    -0.11387114
N      1.09758205     1.87059717     0.39070843
C      2.54467700     1.55605403     0.11971817
C      2.47355736     2.65948238    -0.99554381
C      1.52459236     3.28446814     0.08466794
C      2.51994749     3.50666659     1.23709522
C      3.19818107     2.35649306     1.25910176
H     -0.86947267     1.84156106    -0.17302257
H      2.80555692     0.51881753    -0.06835077
H      3.39199181     3.19831228    -1.23702651
H      1.94430954     2.32347523    -1.89160157
H      0.75443583     4.02228956    -0.13361281
H      2.60395644     4.38982774     1.85225261
H      4.00038924     2.02229998     1.89953818
      18
Molecule      19465 -1784.77811949   O=CC1C2CC1CC2
O     -0.79745983     0.99785736     0.58031346
C      0.10397568     1.06299265    -0.22004722
C      1.30772563     1.95399204    -0.12614825
C      1.15429316     3.35873611    -0.83385600
C      0.44656471     3.82609448     0.46752824
C      1.46046861     2.85176876     1.13670953
C      2.80573479     3.54872359     0.85104326
C      2.57418407     3.93030985    -0.65252829
H      0.09279382     0.42265527    -1.13366494
H      2.18509442     1.37734985    -0.44775556
H      0.69220954     3.45225994    -1.81733109
H      0.51790294     4.88764801     0.72237018
H     -0.58214075     3.48014914     0.55312185
H      1.28987315     2.44616793     2.13285552
H      2.95677637     4.42423259     1.48869050
H      3.66226975     2.88238606     0.98806088
H      3.30203299     3.46687192    -1.32451487
H      2.59953220     5.01042882    -0.82348947
      16
Molecule      19466 -1592.11263220   O=CC1C2CC1OC2
O     -0.87429829     1.10120659     0.32438001
C      0.21682810     0.92537188    -0.16323562
C      1.37084770     1.88433469    -0.13011511
C      1.29938053     3.08338153    -1.16908321
C      0.37734488     3.80313281    -0.13812242
C      1.33565718     3.09854527     0.84597412
O      2.60284637     3.72524798     0.59930762
C      2.63818219     3.75658199    -0.84744074
H      0.44354916    -0.02481715    -0.69928167
H      2.31009446     1.32155493    -0.14533165
H      1.03502553     2.93598522    -2.21545562
H      0.38217958     4.89554070    -0.13284541
H     -0.63268681     3.40158991    -0.10619203
H      1.16337035     3.00181970     1.91564469
H      3.51306323     3.20775495    -1.21376188
H      2.68881237     4.79221548    -1.20385417
      16
Molecule      19467 -1594.58062695   O=CC1C2CCC1O2
O     -0.71007745     0.70827426     0.51760480
C      0.10429201     0.98270148    -0.32990883
C      1.23958450     1.95226156    -0.17405438
C      1.15104469     3.42020648    -0.71383998
C     -0.11372026     3.99615603    -0.04509985
C      0.18754191     3.50799615     1.40837307
C      1.51369974     2.78510542     1.10132802
O      2.19340031     3.76285064     0.24237164
H      0.05476423     0.50474606    -1.33638373
H      2.16322838     1.50651283    -0.55499761
H      1.38360821     3.67961112    -1.74626415
H     -0.13874679     5.08374275    -0.13419806
H     -1.04089640     3.58924041    -0.45733170
H      0.35576252     4.33512317     2.10041856
H     -0.57319088     2.83950264     1.81018622
H      2.12523764     2.41432686     1.92257164
      17
Molecule      19468 -1674.21157856   O=CN1C2CC1CC2
O      0.11643222     0.06512079     0.49807418
C      0.10030006     1.24272851     0.20962218
N      1.14251706     1.92496347    -0.34802949
C      2.59280480     1.60491136    -0.22551542
C      2.83023248     2.96406753    -0.94074938
C      1.56350460     3.33808697    -0.12323775
C      2.09006632     3.30145640     1.33508543
C      2.88243676     1.95108630     1.25618469
H     -0.80342130     1.88031571     0.30921455
H      2.93628232     0.65276656    -0.62254356
H      3.75396486     3.50165780    -0.71907688
H      2.63712447     2.91439591    -2.01212610
H      0.87852547     4.13173707    -0.41925945
H      2.72320086     4.16185172     1.56729929
H      1.27485911     3.27266774     2.06222274
H      2.48781943     1.18691560     1.92808817
H      3.95127012     2.06878426     1.45085377
      20
Molecule      19469 -1944.47237675   CCC1C2CC1C=C2
C     -0.03802483     1.57057294     0.09343150
C      0.00683134     0.04149283     0.21050288
C     -1.37342337    -0.59351253     0.06356104
C     -2.03123073    -0.69898173    -1.37312048
C     -1.15273746    -1.97978218    -1.57889468
C     -1.48496384    -2.16542317    -0.05873613
C     -3.01035152    -2.31073090    -0.13562517
C     -3.36748543    -1.35125081    -0.99573302
H      0.95413710     2.00934577     0.23782436
H     -0.40013824     1.88292034    -0.89170371
H     -0.70777960     2.00487319     0.84383494
H      0.71420598    -0.35831668    -0.52366023
H      0.40635797    -0.23331957     1.19618823
H     -2.04513429    -0.16645736     0.81638736
H     -2.03470975     0.12991228    -2.08109892
H     -1.53621426    -2.73753534    -2.26571440
H     -0.09987727    -1.77521927    -1.78789787
H     -0.92314265    -2.84088223     0.58716687
H     -3.61573542    -3.02531358     0.40351074
H     -4.34580735    -1.06426298    -1.35401854
      18
Molecule      19470 -1754.47505973   CCC1C2OC1C=C2
C     -0.00458677     1.54898796    -0.10255136
C     -0.02030121     0.03956561     0.16676238
C     -1.41889751    -0.55826266     0.09852432
C     -2.00562896    -0.84143819    -1.33377397
O     -1.15293668    -2.03239208    -1.38496338
C     -1.51553239    -2.12387969     0.03321993
C     -3.03674708    -2.33504184    -0.04567319
C     -3.37449409    -1.45077141    -0.98734405
H      1.00960694     1.95260071    -0.02643010
H     -0.37700038     1.77960917    -1.10654345
H     -0.63260298     2.08918292     0.61485277
H      0.62396994    -0.48104561    -0.54820780
H      0.39316714    -0.15329465     1.16581471
H     -2.10237420    -0.06971578     0.80003232
H     -1.89919106    -0.16952586    -2.18480059
H     -0.89035618    -2.79659185     0.61990625
H     -3.63584337    -3.01826631     0.53760204
H     -4.33410194    -1.19131922    -1.40898545
      18
Molecule      19471 -1755.26383913   COC1C2CC1C=C2
C      0.17466842     1.34307139     0.08467021
O     -0.26170570     0.03969605    -0.23739490
C      0.49942394    -0.57273247    -1.23603729
C      1.82472332    -1.33082250    -0.78138820
C      0.85705512    -2.43506334    -0.23876433
C      0.04998559    -2.04851144    -1.52345936
C      1.06066589    -2.38900023    -2.61874172
C      2.21705877    -1.92002045    -2.13280707
H      1.18901775     1.34577211     0.50950620
H      0.16892666     1.99950284    -0.79898561
H     -0.51930367     1.74316388     0.82747825
H      0.60922111     0.08509004    -2.11054998
H      2.59006135    -0.86122324    -0.16400782
H      1.24735908    -3.45376151    -0.18294865
H      0.35147691    -2.14481947     0.68393937
H     -0.99964698    -2.30407162    -1.66262652
H      0.84488330    -2.86114100    -3.56656561
H      3.20045081    -1.90122093    -2.58119182
      17
Molecule      19472 -1627.48659599   COC1C2NC1C=C2
C     -0.05681428     1.34793283    -0.18407165
O     -0.06883004     0.03357618     0.33077255
C     -1.28488453    -0.61123756     0.17568228
C     -1.54297524    -1.42928751    -1.17234238
N     -0.58716918    -2.43163064    -0.59638091
C     -1.28582982    -2.09558333     0.68859497
C     -2.75805963    -2.44020532     0.41633943
C     -2.92758747    -1.99105506    -0.83499680
H      0.91721253     1.77966066     0.05593830
H     -0.19132527     1.36260638    -1.27547613
H     -0.84492646     1.96864625     0.27028105
H     -2.12179397     0.01879933     0.50436460
H     -1.34019392    -1.03326370    -2.16728658
H     -0.81449667    -3.37859467    -0.90539149
H     -0.81566146    -2.38663347     1.62734592
H     -3.46811870    -2.86555765     1.11113317
H     -3.81878651    -1.94249159    -1.44485671
      16
Molecule      19473 -1561.69724824   COC1C2OC1C=C2
C      0.16122531     1.34689046     0.08128084
O     -0.25078003     0.03351755    -0.23649274
C      0.49797411    -0.55529486    -1.24312363
C      1.79396955    -1.36493642    -0.80547203
O      0.89211464    -2.40369664    -0.31685715
C      0.10855251    -2.04884246    -1.49716029
C      1.06892410    -2.38592498    -2.64326682
C      2.22671494    -1.91525511    -2.16479578
H      1.18144074     1.36819692     0.49117249
H      0.12749232     2.00600239    -0.79980995
H     -0.52951574     1.72748037     0.83649782
H      0.60122987     0.10266638    -2.11788296
H      2.52461394    -1.01243509    -0.07924191
H     -0.92008502    -2.40464327    -1.49200913
H      0.82621591    -2.84533018    -3.58983236
H      3.20982511    -1.87032802    -2.60978170
      18
Molecule      19474 -1754.89549107   OCC1C2CC1C=C2
O     -0.13838303     1.46992175    -0.17789033
C      0.01906126     0.08120613     0.09291673
C     -1.35921136    -0.54912661    -0.00118570
C     -2.01575490    -0.71723369    -1.42603399
C     -1.14552603    -2.01308532    -1.57525560
C     -1.46913358    -2.12135554    -0.04441187
C     -2.99738626    -2.26478550    -0.10923574
C     -3.35333804    -1.34740492    -1.01402473
H      0.72122263     1.89176402    -0.08927614
H      0.73265186    -0.37632492    -0.60665546
H      0.41304581    -0.08212827     1.11009360
H     -2.00930033    -0.06672780     0.73408381
H     -2.01080061     0.08566921    -2.16137201
H     -1.54036866    -2.80187844    -2.21920908
H     -0.09323607    -1.82762451    -1.80456762
H     -0.90943131    -2.76771212     0.63272683
H     -3.60078707    -2.95472063     0.46325007
H     -4.33122676    -1.07648685    -1.38592241
      16
Molecule      19475 -1565.04187371   OCC1C2OC1C=C2
O     -0.09944220     1.41163840    -0.27143951
C      0.00358878     0.04335950     0.10862082
C     -1.39724008    -0.53389672     0.07200327
C     -1.97413150    -0.83477325    -1.35391235
O     -1.13500356    -2.04045506    -1.37527516
C     -1.50583120    -2.09582476     0.04256434
C     -3.03111294    -2.29048744    -0.04146920
C     -3.35163336    -1.42375511    -1.00455254
H      0.78839791     1.77868447    -0.30987261
H      0.65077994    -0.52087506    -0.57486678
H      0.41271224    -0.05483045     1.12795001
H     -2.05919304    -0.00453822     0.76135016
H     -1.84665603    -0.17216344    -2.20764415
H     -0.89476587    -2.76513802     0.64795850
H     -3.63947324    -2.95853463     0.54957911
H     -4.30449196    -1.16411677    -1.44096145
      22
Molecule      19476 -2091.40120888   CCC1C2CC1CC2
C     -0.02474812     1.57220924     0.08502501
C     -0.00552531     0.04216761     0.18593924
C     -1.39583952    -0.57507200     0.05535213
C     -2.05164565    -0.64439791    -1.36590033
C     -1.23827736    -1.95192362    -1.58869593
C     -1.49774790    -2.13120975    -0.06457015
C     -3.02491206    -2.34130213    -0.03438036
C     -3.44852379    -1.20324677    -1.02838280
H      0.97802414     1.99164924     0.21369935
H     -0.40135918     1.90221521    -0.88885358
H     -0.67040836     2.01139488     0.85386560
H      0.67905489    -0.36084179    -0.56849167
H      0.41380913    -0.24944618     1.15825309
H     -2.04274434    -0.13753736     0.82838001
H     -2.00488601     0.19073043    -2.06663902
H     -1.65722490    -2.70129605    -2.26795752
H     -0.19105163    -1.78045742    -1.83777139
H     -0.88698086    -2.79359634     0.55153454
H     -3.31567589    -3.33577439    -0.38541205
H     -3.44422861    -2.20283890     0.96653471
H     -4.09382512    -0.45439273    -0.55964107
H     -3.96727983    -1.58762244    -1.91151766
      20
Molecule      19477 -1899.35758348   CCC1C2CC1OC2
C      0.43508130     0.24296142    -1.50123136
C     -0.04260966     0.17453323    -0.04519744
C     -1.41604398    -0.47576594     0.08778973
C     -1.52408754    -2.04110347    -0.03310225
C     -1.11788988    -2.10613963     1.47436280
C     -1.97235141    -0.81727973     1.50010382
O     -3.29666445    -1.29947707     1.21148882
C     -3.04297175    -2.19871848     0.10350698
H      1.40651790     0.74120067    -1.57631898
H      0.53960188    -0.75792264    -1.93316138
H     -0.27453752     0.79894243    -2.12365553
H      0.70760400    -0.34960721     0.55633349
H     -0.09952216     1.19220080     0.36330932
H     -2.13746096     0.07555338    -0.52748441
H     -1.02197749    -2.61725964    -0.81010086
H     -1.48125024    -2.94809698     2.06862977
H     -0.05490422    -1.94627822     1.64849373
H     -2.01127483    -0.11517016     2.33246110
H     -3.59890995    -1.86998662    -0.78261612
H     -3.35835888    -3.21585461     0.36550459
      20
Molecule      19478 -1903.60331255   CCC1C2CCC1O2
C      0.02892148     1.61827690     0.06784269
C     -0.19530085     0.10432593    -0.03742909
C      0.61863692    -0.52573890    -1.15774659
C      2.15413144    -0.75704197    -1.08909820
C      2.37306206    -1.59225010     0.19060753
C      1.23310656    -2.63191303    -0.05445018
C      0.72819114    -2.05476015    -1.39413674
O      1.98517757    -1.80197203    -2.09788719
H      1.07693913     1.85043403     0.28672229
H     -0.23086418     2.12228707    -0.86938745
H     -0.58143549     2.05663304     0.86311097
H      0.03621823    -0.36542441     0.92473138
H     -1.25915965    -0.09445814    -0.22276343
H      0.39185995    -0.04980935    -2.11651705
H      2.88941771     0.00268647    -1.35529697
H      3.36507611    -2.04793892     0.19401640
H      2.25442527    -1.01561629     1.11206699
H      1.61096078    -3.64774953    -0.18502176
H      0.46975775    -2.64355904     0.72814739
H     -0.00088966    -2.62334385    -1.97245806
      20
Molecule      19479 -1900.06855171   COC1C2CC1CC2
C      0.19180688     1.31189224     0.12688878
O     -0.26596851     0.03401436    -0.25357422
C      0.50634037    -0.55530189    -1.26745977
C      1.83838718    -1.24605983    -0.81427217
C      0.93211437    -2.40119517    -0.29480015
C      0.07248689    -2.02023262    -1.53790197
C      1.00183349    -2.39966422    -2.70470897
C      2.34595813    -1.80252137    -2.15664483
H      1.20114896     1.28059158     0.56289983
H      0.20924170     2.00598045    -0.72825921
H     -0.50377104     1.69558298     0.87723754
H      0.57434196     0.12219129    -2.13469688
H      2.56219488    -0.74228270    -0.17256780
H      1.35904313    -3.40786511    -0.25632760
H      0.43668945    -2.15454663     0.64296061
H     -0.98313331    -2.28011423    -1.61671365
H      1.05209724    -3.48148658    -2.85466119
H      0.69507281    -1.94388094    -3.65080491
H      2.75225338    -1.02149358    -2.80675806
H      3.12156148    -2.56164969    -2.02260620
      18
Molecule      19480 -1707.43381238   COC1C2CC1OC2
C     -0.15083410     1.34362704    -0.06908231
O      0.30407608     0.01664779     0.09748600
C      0.78949176    -0.55420985    -1.08487913
C      1.11081919    -2.06950363    -0.90774280
C     -0.42357698    -2.31960976    -1.07610437
C     -0.25727803    -1.15647298    -2.08083788
O      0.59098780    -1.69438734    -3.10502457
C      1.59800599    -2.38881741    -2.32263220
H      0.64660174     1.99682292    -0.45489188
H     -1.00823031     1.40520865    -0.75472109
H     -0.45862072     1.70448509     0.91497436
H      1.56266972     0.07721232    -1.54788974
H      1.68910708    -2.44015645    -0.06286048
H     -0.75120880    -3.28157157    -1.47661559
H     -0.98538362    -2.03897006    -0.18719015
H     -1.07900003    -0.60374111    -2.53325236
H      2.59086601    -1.98437282    -2.55073738
H      1.58570674    -3.45956913    -2.55807435
      18
Molecule      19481 -1713.79487587   COC1C2CCC1O2
C     -0.19871122     1.36585890     0.07191153
O      0.29642471     0.06297768    -0.16096943
C      0.78256150    -0.56107495     0.98656518
C     -0.15522590    -1.34536014     1.95418795
C     -0.98842468    -2.23219039     1.00968200
C      0.18916924    -2.75271142     0.12505101
C      1.32604629    -1.99383951     0.83642440
O      1.00299770    -2.18414085     2.25006981
H      0.57707514     2.02147820     0.49526986
H     -0.51659810     1.76942736    -0.89192472
H     -1.05949457     1.36250463     0.75652909
H      1.47769195     0.07490364     1.54834344
H     -0.62313162    -0.91150331     2.83773375
H     -1.49682840    -3.02793872     1.55734827
H     -1.72552481    -1.65950071     0.44209336
H      0.33203418    -3.83248152     0.19737336
H      0.09398330    -2.46871472    -0.92477116
H      2.36144393    -2.21593348     0.58005836
      20
Molecule      19482 -1902.24412704   OCC1C2CC1CC2
O     -0.12073171     1.45922594    -0.17131794
C      0.01118017     0.06406366     0.08190679
C     -1.37619903    -0.54213388     0.00129454
C     -2.03904880    -0.64750753    -1.41036901
C     -1.24122264    -1.97044439    -1.60028201
C     -1.48479968    -2.09945132    -0.06768912
C     -3.01433851    -2.29291168    -0.01651521
C     -3.43723432    -1.18219719    -1.04114465
H      0.74825398     1.86230196    -0.08697060
H      0.70164895    -0.39983006    -0.63716301
H      0.42402713    -0.11605197     1.08834044
H     -1.99660562    -0.06034281     0.76660384
H     -1.98226138     0.17327290    -2.12466927
H     -1.67657322    -2.73735026    -2.24886583
H     -0.19564791    -1.81951772    -1.86925836
H     -0.87643549    -2.74946864     0.56394054
H     -3.31432806    -3.29577249    -0.33400960
H     -3.42241652    -2.12079826     0.98369418
H     -4.06942623    -0.41260354    -0.58904796
H     -3.96902338    -1.58876323    -1.90631367
      18
Molecule      19483 -1709.99969860   OCC1C2CC1OC2
O      0.40225169    -0.07399480    -1.41891883
C      0.00252415     0.09427111    -0.06310829
C     -1.37896569    -0.51320889     0.07299132
C     -1.49995835    -2.07575514    -0.01324072
C     -1.11129032    -2.11385106     1.50022502
C     -1.94774894    -0.81253618     1.48995196
O     -3.27417801    -1.28290877     1.19788214
C     -3.02169274    -2.20988671     0.11047321
H      1.25340266     0.35811485    -1.53672855
H      0.72704868    -0.37377137     0.61860625
H     -0.04874901     1.16243637     0.20387975
H     -2.06952876     0.03938040    -0.57211516
H     -0.99054123    -2.65974256    -0.77735674
H     -1.49512414    -2.93606326     2.10894643
H     -0.04761532    -1.96858931     1.68359559
H     -1.98699494    -0.09185401     2.30622471
H     -3.56387075    -1.89086041    -0.78715851
H     -3.35412114    -3.21606950     0.39161923
      18
Molecule      19484 -1713.66874647   OCC1C2CCC1O2
O      0.29287055     0.66066278     1.02319732
C     -0.04279769     0.41191218    -0.33668498
C     -1.37524504    -0.30747511    -0.33761968
C     -1.98888425    -0.98017965    -1.59052300
C     -0.90562489    -1.95949252    -2.09419554
C     -0.54985083    -2.58882010    -0.70886909
C     -1.54656529    -1.77231699     0.13951123
O     -2.75573261    -1.83484101    -0.68601190
H      1.13257230     1.12886906     1.04534103
H     -0.13835588     1.35216473    -0.90454090
H      0.73622603    -0.18638235    -0.83084455
H     -2.13365948     0.31053729     0.14782984
H     -2.59563276    -0.44294298    -2.32003000
H     -1.33366308    -2.68513104    -2.78841777
H     -0.06361201    -1.46513745    -2.58667587
H     -0.77777265    -3.65520838    -0.66035763
H      0.49152597    -2.44360480    -0.40964964
H     -1.70271263    -2.04184688     1.18298724
      15
Molecule      19485 -1556.75435615   C#CC1C2C=CCN12
C     -0.12923918    -1.23550743    -0.07136888
C     -0.06956109    -0.03785145     0.02823704
C     -0.00894124     1.39318657     0.07063292
C      0.51275201     2.15539264     1.26403270
C      1.29428010     1.39310129     2.27405068
C      2.40332273     0.90944314     1.71584792
C      2.49043226     1.32439925     0.26496749
N      1.27727416     2.13655422     0.00118219
H     -0.19177022    -2.29324693    -0.14119650
H     -0.77996270     1.88414573    -0.52003174
H      0.01396427     3.08209540     1.53829406
H      0.97036098     1.25841427     3.29779061
H      3.14019070     0.27779937     2.19741310
H      3.37337757     1.94280279     0.05960347
H      2.53035819     0.46428019    -0.41484282
      16
Molecule      19486 -1684.84284399   C#CC1C2CC=CC12
C     -0.05546980    -1.22348998    -0.05539945
C      0.00407271    -0.02216094    -0.01842571
C      0.03861492     1.40791216     0.03601027
C      0.51630069     2.16384425     1.26979517
C      1.32900917     1.40196871     2.31647325
C      2.58755892     1.00890728     1.57164307
C      2.59774210     1.47457439     0.32102475
C      1.34592736     2.21754073     0.00505292
H     -0.10011157    -2.28311033    -0.10030716
H     -0.78727795     1.89109173    -0.48008795
H     -0.08874649     3.00580528     1.58401975
H      1.55012589     2.03627282     3.18457979
H      0.79298334     0.52287643     2.69676968
H      3.35545712     0.38712429     2.01712550
H      3.38244314     1.31254425    -0.40812410
H      1.36624923     3.08323892    -0.64785381
      14
Molecule      19487 -1444.18417749   C#CC1C2CN=CN12
C     -0.02624816    -1.20847940    -0.07655439
C     -0.00168814    -0.00805662    -0.01019573
C     -0.01219850     1.42285394     0.06147914
C      0.51556180     2.15725367     1.25354535
C      1.42423280     1.41375804     2.23148515
N      2.60648451     1.02625412     1.43928117
C      2.42556778     1.46292701     0.26157186
N      1.25407259     2.23916043    -0.02390793
H     -0.04092205    -2.26882028    -0.13729359
H     -0.82219429     1.89603316    -0.48744025
H     -0.00135362     3.05713824     1.57080717
H      1.72994794     2.06101313     3.06029143
H      0.96778138     0.51632630     2.66329300
H      3.13299384     1.31000131    -0.54713284
      13
Molecule      19488 -1386.06801553   C#CC1C2OC=NC12
C     -0.02553676    -1.21860431    -0.01139028
C      0.01004001    -0.01691530     0.00939729
C      0.04570774     1.41149854     0.04296104
C      0.49372535     2.18199908     1.27284614
O      1.24959135     1.45975892     2.22438818
C      2.38921043     1.09957429     1.57209771
N      2.56073118     1.49672092     0.37604789
C      1.36020656     2.21349922     0.03157107
H     -0.05660574    -2.27952992    -0.03808491
H     -0.75559297     1.91254458    -0.49361639
H     -0.10173952     2.97393715     1.70745711
H      3.07361282     0.49569384     2.15344958
H      1.45604598     3.04395729    -0.65635468
      14
Molecule      19489 -1473.81580213   N#CC1C2C=CCN12
N     -0.10967198    -1.17687155    -0.04869686
C     -0.06103227    -0.02338318     0.02670761
C     -0.00618492     1.41487702     0.05431250
C      0.51569738     2.15537527     1.25944689
C      1.28058626     1.36285899     2.26132300
C      2.38741961     0.87764693     1.69949895
C      2.49337900     1.32396623     0.25938986
N      1.28172500     2.14347408     0.00062183
H     -0.77864039     1.88599728    -0.54827571
H      0.01708496     3.07915975     1.54126269
H      0.94656439     1.21190767     3.27904063
H      3.11317551     0.22748139     2.17198476
H      3.37452851     1.95239624     0.08145031
H      2.54773009     0.48382001    -0.44295748
      15
Molecule      19490 -1603.22833494   N#CC1C2CC=CC12
N     -0.02567024    -1.16488994    -0.05888297
C      0.01297674    -0.00894073    -0.02217990
C      0.03144415     1.42496343     0.03294013
C      0.51597909     2.16687188     1.27250303
C      1.32334127     1.39472572     2.31607557
C      2.57020346     0.98113267     1.56333254
C      2.58552848     1.45342837     0.31510377
C      1.34396879     2.22117196     0.00953130
H     -0.80509680     1.88803531    -0.48131394
H     -0.09242206     3.00549928     1.58778630
H      1.56088477     2.03402587     3.17571179
H      0.77810678     0.52834712     2.71051911
H      3.32724029     0.34240669     2.00219080
H      3.36257070     1.28254759    -0.41936344
H      1.36894332     3.08642673    -0.64313305
      13
Molecule      19491 -1359.51808989   N#CC1C2CN=CN12
N      0.00073971    -1.15409916    -0.10182701
C      0.01877898    -0.00007179    -0.02830189
C     -0.00683724     1.43783031     0.05015611
C      0.51373699     2.15191048     1.25805091
C      1.42286106     1.39961278     2.23051640
N      2.59859315     1.01213688     1.43190395
C      2.42626821     1.46077463     0.25895806
N      1.25103184     2.24784794    -0.01621794
H     -0.82777691     1.88788753    -0.50003071
H     -0.01513820     3.04192314     1.58156105
H      1.73436789     2.04890027     3.05520407
H      0.96753250     0.50536347     2.66856078
H      3.13216800     1.31721745    -0.55207575
      12
Molecule      19492 -1302.84206216   N#CC1C2OC=NC12
N     -0.00988399    -1.16745637     0.00385229
C      0.01481839    -0.01129006     0.01488284
C      0.04004844     1.42118108     0.04124091
C      0.49769032     2.18458436     1.27398530
O      1.24504568     1.45571418     2.22188988
C      2.38272618     1.08456118     1.56939443
N      2.55176391     1.47859352     0.37156920
C      1.36006771     2.21090434     0.03257290
H     -0.77130334     1.90056473    -0.49670329
H     -0.10343412     2.97308725     1.70587061
H      3.06168790     0.47361183     2.14908384
H      1.45792177     3.03611249    -0.66084317
      18
Molecule      19493 -1818.39191922   C#CC1C2CCCC12
C      0.12835260    -1.30339195     0.06752564
C      0.12180065    -0.09947084     0.07957815
C      0.06545530     1.33253132     0.06132707
C      0.44852310     2.22203029     1.24165752
C      1.26986445     1.62850809     2.37579520
C      2.50466377     0.97229926     1.70523162
C      2.65807088     1.65695275     0.32222323
C      1.29197038     2.23931049    -0.00605341
H      0.13916929    -2.36491946     0.06051412
H     -0.78054314     1.71426857    -0.50528019
H     -0.23758410     3.03040988     1.47069821
H      1.57410858     2.44301762     3.04331154
H      0.70529341     0.91126776     2.98038368
H      3.40513686     1.08238149     2.31547146
H      2.33276352    -0.09659488     1.57422223
H      3.38035890     2.48003079     0.37132544
H      3.01777625     0.95865305    -0.44046346
H      1.23831244     3.06064503    -0.71260188
      17
Molecule      19494 -1690.70378243   C#CC1C2CCCN12
C      0.05961113    -1.30960501     0.03954310
C      0.06675868    -0.10657794     0.08427240
C      0.01641549     1.32733425     0.07682102
C      0.48567432     2.17938213     1.21907842
C      1.32537589     1.55831415     2.32273363
C      2.50159653     0.87315334     1.58495777
C      2.51313015     1.52410578     0.17733597
N      1.21797565     2.19661532    -0.05263215
H      0.05658415    -2.37104330     0.00762094
H     -0.81577788     1.71828065    -0.50545839
H     -0.09713353     3.06659038     1.45432858
H      1.67918708     2.35589018     2.98410311
H      0.75536728     0.85496593     2.93678502
H      3.45091698     1.02337684     2.10555194
H      2.33266185    -0.20097341     1.51150573
H      3.27789014     2.30421639     0.10851450
H      2.70518740     0.79936824    -0.61888012
      16
Molecule      19495 -1625.89146692   C#CC1C2CCOC12
C      0.21071282    -1.24775922    -0.00848720
C      0.15807433    -0.04537050     0.01932386
C      0.06374145     1.38170945     0.04273099
C      0.42327082     2.22382899     1.27757920
C      1.29164382     1.58274566     2.34727577
C      2.55288270     1.11841035     1.57577309
O      2.54785158     1.78445451     0.30290045
C      1.28385239     2.30902734     0.06107934
H      0.26819213    -2.30727574    -0.04461804
H     -0.77312772     1.78218900    -0.52468068
H     -0.26357721     3.01191654     1.56203200
H      1.53858801     2.33417801     3.10325043
H      0.80567983     0.74315089     2.85199394
H      3.48560019     1.38213904     2.08391242
H      2.53476937     0.03721273     1.41476664
H      1.30680783     3.15246865    -0.61963822
      16
Molecule      19496 -1627.68426147   C#CC1C2COCC12
C     -0.16720499    -1.24404516    -0.13090142
C     -0.05928924    -0.04949274    -0.04031099
C      0.01921325     1.38072025     0.03328508
C      0.49321793     2.12749141     1.27387447
C      1.28728015     1.33879229     2.29685677
O      2.30455629     0.65697781     1.57228779
C      2.59179428     1.36625497     0.37264977
C      1.33711217     2.14523693     0.02908601
H     -0.24596758    -2.30039715    -0.20018861
H     -0.77871579     1.89078803    -0.50042797
H     -0.07511145     2.98964613     1.60201561
H      1.71652458     2.03055357     3.03986641
H      0.70296705     0.57913557     2.82657848
H      3.43167475     2.06668501     0.50993517
H      2.87753309     0.62491547    -0.38092414
H      1.41997948     3.02108031    -0.60338307
      14
Molecule      19497 -1434.09821779   C#CC1C2OCOC12
C      0.16356945    -1.23814216     0.09185650
C      0.12251028    -0.03562422     0.07947256
C      0.05396891     1.39097990     0.05179882
C      0.46429897     2.28136993     1.23997224
O      1.24176631     1.72894521     2.25775591
C      2.43366710     1.22126677     1.66831691
O      2.53768388     1.75421130     0.35266050
C      1.29871442     2.29764530     0.01332298
H      0.20293847    -2.29907672     0.10501932
H     -0.78156297     1.80267921    -0.51110985
H     -0.18837353     3.07397751     1.58371734
H      3.29752026     1.54620649     2.26025192
H      2.38387030     0.12759646     1.61993867
H      1.36883914     3.10434666    -0.70548425
      17
Molecule      19498 -1737.02653143   N#CC1C2CCCC12
N      0.18139644    -1.25566229     0.10404660
C      0.13772649    -0.09882453     0.09031530
C      0.06044878     1.33394830     0.05763225
C      0.44630249     2.22101286     1.23872232
C      1.26708341     1.62360975     2.37223107
C      2.48969818     0.95178720     1.69533821
C      2.65403887     1.65163643     0.32146870
C      1.28892754     2.23803977    -0.00719085
H     -0.79186685     1.68836324    -0.51395270
H     -0.24731482     3.02305978     1.46540738
H      1.58365993     2.44219748     3.02837488
H      0.69798206     0.91948858     2.98702545
H      3.39127911     1.04042358     2.30629998
H      2.30406215    -0.11404936     1.55522181
H      3.37044353     2.47830222     0.38642606
H      3.02156377     0.96644141    -0.44864087
H      1.23082237     3.05292877    -0.72017770
      16
Molecule      19499 -1607.98046415   N#CC1C2CCCN12
N      0.12415204    -1.26584841     0.06831626
C      0.09185136    -0.10891880     0.08489491
C      0.01977833     1.32873751     0.06197401
C      0.48176816     2.17348614     1.21358200
C      1.32081148     1.54864375     2.31631275
C      2.48702395     0.85250343     1.57298708
C      2.51621829     1.52858799     0.17823602
N      1.21569774     2.19645900    -0.05484021
H     -0.81834207     1.69047242    -0.52820039
H     -0.11339099     3.05221386     1.44704745
H      1.68356351     2.34994765     2.96788464
H      0.74893863     0.85580531     2.93972629
H      3.43625931     0.97753384     2.09897358
H      2.30343394    -0.21828878     1.48335255
H      3.26968966     2.32071639     0.13638334
H      2.72740627     0.82547789    -0.63188872
      15
Molecule      19500 -1543.95065295   N#CC1C2CCOC12
N      0.29937556    -1.19738444    -0.00140968
C      0.19693489    -0.04425442     0.01081159
C      0.06577378     1.38152639     0.03277903
C      0.41550442     2.21298230     1.27656866
C      1.28689897     1.57093993     2.34461907
C      2.54706180     1.11177578     1.56922950
O      2.54400692     1.80291571     0.30565884
C      1.28191377     2.32097729     0.06842751
H     -0.77854705     1.75127883    -0.54082571
H     -0.28859373     2.98465877     1.56244006
H      1.53189687     2.32681591     3.09633481
H      0.80429896     0.73272732     2.85397668
H      3.48012252     1.36430968     2.08012109
H      2.52786407     0.03402303     1.38783946
H      1.29253977     3.16329598    -0.61329231
      15
Molecule      19501 -1545.56021474   N#CC1C2COCC12
N     -0.17266516    -1.17558205    -0.13323298
C     -0.06224935    -0.02768836    -0.04203258
C      0.01618236     1.40658332     0.03150572
C      0.49582947     2.14175862     1.27514001
C      1.28523022     1.33563323     2.29055063
O      2.26026598     0.62051923     1.54171310
C      2.58529461     1.36286650     0.37290281
C      1.33920862     2.15942518     0.03112076
H     -0.78736947     1.89982930    -0.50625499
H     -0.07526357     3.00031150     1.60644885
H      1.75284264     2.02299056     3.01362679
H      0.69311037     0.59850864     2.84107805
H      3.42099417     2.05793396     0.55303548
H      2.88708412     0.64446722    -0.39512366
H      1.42412414     3.03172021    -0.60520982
      13
Molecule      19502 -1351.37615453   N#CC1C2OCOC12
N      0.22528315    -1.18774440     0.13509617
C      0.14249943    -0.03413050     0.09385240
C      0.04719992     1.39205615     0.04779683
C      0.46393750     2.28168744     1.23831275
O      1.23347804     1.72307747     2.25237201
C      2.43251540     1.21930242     1.66697241
O      2.52940357     1.74811642     0.34593400
C      1.29657698     2.29777106     0.01341620
H     -0.79650581     1.77268157    -0.52072793
H     -0.19837580     3.06728727     1.57855626
H      3.29248854     1.55609896     2.25597238
H      2.39196140     0.12546822     1.62503854
H      1.35959396     3.09738074    -0.71338832
      15
Molecule      19503 -1531.16954008   O=CC1C2C=CCN12
O     -0.49668744     0.38415278     0.47562481
C     -0.01382069     1.24959561    -0.21801643
C      1.25902947     1.97369428     0.01119755
C      1.49424165     2.85925317     1.23283317
C      0.65545044     2.64075636     2.43829254
C      0.88410026     1.42119336     2.92594977
C      1.91703442     0.70160086     2.09428774
N      2.29035084     1.65059290     1.01084140
H     -0.52378993     1.57975289    -1.15220861
H      1.68913930     2.34738046    -0.91731560
H      1.96454705     3.82312157     1.05250218
H     -0.03105527     3.38046514     2.82858385
H      0.39297998     0.96954923     3.77907267
H      2.82499542     0.47448205     2.66752705
H      1.53645828    -0.23589370     1.68190190
      16
Molecule      19504 -1659.77886078   O=CC1C2CC=CC12
O      0.03689165    -0.05150778     0.35500432
C      0.00282025     1.11485336     0.03525271
C      1.21324151     1.96243995    -0.05771037
C      1.48317866     2.95822264    -1.18670245
C      0.34670567     3.42697011    -2.09938165
C     -0.59137714     4.14753217    -1.15389128
C     -0.11290860     4.18133134     0.09237024
C      1.20199150     3.48055716     0.19668953
H     -0.95944402     1.61280365    -0.19910256
H      2.09971817     1.44312432     0.29316609
H      2.49021421     2.93601603    -1.58505691
H      0.73039342     4.10278013    -2.87508436
H     -0.14704908     2.60421493    -2.63102398
H     -1.54496191     4.55155581    -1.47368873
H     -0.60331733     4.63581494     0.94514455
H      1.97357380     3.86392071     0.85523028
      14
Molecule      19505 -1416.67102482   O=CC1C2CN=CN12
O     -0.20565863     0.10135366     0.35137030
C      0.02015496     1.16598876    -0.16401013
C      1.24788433     1.99789080     0.01463449
C      1.50324591     2.86340776     1.21633512
C      0.79351659     2.59552267     2.54473739
N      1.21383773     1.24255014     2.94229828
C      1.97191079     0.80048557     2.02753148
N      2.34684759     1.67993258     0.94887776
H     -0.69907437     1.62576230    -0.87983651
H      1.59625149     2.40431547    -0.93532140
H      1.95936163     3.83275315     1.04202481
H      1.10681303     3.32376402     3.30095466
H     -0.30019059     2.63804276     2.49227430
H      2.41460082    -0.18908531     2.03936718
      13
Molecule      19506 -1360.79632668   O=CC1C2OC=NC12
O     -0.00209704    -0.01757266    -0.33403763
C      0.01366268     1.08563505     0.15759447
C      1.21169521     1.95964291     0.12710791
C      1.18535132     3.45173565    -0.17638348
O     -0.05181970     4.13175548    -0.04654556
C     -0.36385874     4.04180607     1.27470502
N      0.44710284     3.44711749     2.05348888
C      1.53649545     3.00023173     1.21438583
H     -0.87858599     1.49380472     0.67174895
H      2.08426581     1.46426204    -0.28637188
H      1.82692913     3.87642643    -0.93654969
H     -1.30669274     4.49545904     1.55305484
H      2.52470660     2.99191542     1.65619449
      15
Molecule      19507 -1543.02884154   O=CN1C2CC=CC12
O      0.30989731     0.18153791     0.58177152
C      0.27188875     1.34254147     0.25750853
N      1.26020509     2.00850445    -0.43742518
C      1.92017781     3.25519461    -0.12277864
C      1.99031477     3.69409901     1.34200892
C      2.76582570     2.57963818     2.01330059
C      3.16403189     1.64280563     1.15044108
C      2.69649832     1.95383414    -0.23584784
H     -0.61405818     1.99022524     0.41754585
H      1.92201498     4.00436562    -0.90851344
H      2.50259590     4.66024538     1.43061437
H      0.99520293     3.83322673     1.78437535
H      2.92520376     2.55300839     3.08510304
H      3.72644895     0.75042014     1.39213655
H      3.28846208     1.68510578    -1.10520080
      18
Molecule      19508 -1791.98506574   O=CC1C2CCCC12
O     -0.18477589     0.01699440    -0.27160797
C     -0.10963146     1.15505040     0.13126299
C      1.14361517     1.94072381     0.09713963
C      1.23996650     3.44241932    -0.19150010
C      0.01075820     4.33751487    -0.08014400
C     -0.55038089     4.12886773     1.35117235
C      0.59889761     3.49739589     2.18031510
C      1.59455777     2.93589940     1.17141977
H     -1.00514167     1.65763650     0.55045274
H      1.95296144     1.35620643    -0.33057190
H      2.00355116     3.72103399    -0.90951537
H      0.33842449     5.37441711    -0.21491338
H     -0.73987961     4.14327070    -0.85279836
H     -0.89034655     5.07072495     1.78968028
H     -1.42304790     3.47101218     1.33373561
H      1.11423557     4.26622380     2.76685005
H      0.23482245     2.75097597     2.89340216
H      2.62694438     2.83045420     1.48652366
      17
Molecule      19509 -1663.36695992   O=CC1C2CCCN12
O     -0.45598817     0.63584755    -1.09252089
C      0.05514274     0.95032634    -0.04300479
C      1.28165440     1.78578762     0.01818982
C      1.48947013     2.88367911     1.03206450
C      0.62942828     2.97525047     2.28638251
C      0.79685175     1.60517035     2.99087642
C      2.01730219     0.94673215     2.29332388
N      2.33600596     1.69924542     1.06039841
H     -0.38676377     0.61882541     0.91757218
H      1.69082465     1.95233273    -0.97518977
H      1.94222890     3.80020460     0.66173247
H      1.01796831     3.78651291     2.90979680
H     -0.41608405     3.21348422     2.07199893
H      0.96993763     1.72375314     4.06332410
H     -0.10279699     0.99384133     2.88739745
H      2.90756287     1.01746874     2.92585547
H      1.86416649    -0.11235739     2.06770355
      16
Molecule      19510 -1599.99603366   O=CC1C2CCOC12
O     -0.20193987     0.15577641     0.55650081
C     -0.09089537     1.25282858     0.06095853
C      1.19685697     1.97061756    -0.04240876
C      1.57637699     2.90585598    -1.20542538
C      0.49016871     3.46554324    -2.11596662
C     -0.44578598     4.24281452    -1.15579950
O      0.18789002     4.29014785     0.13058936
C      1.33062662     3.49251943     0.13283043
H     -0.98175200     1.77839355    -0.34230630
H      2.02502301     1.39402000     0.35869820
H      2.57380230     2.78354713    -1.60968929
H      0.95569824     4.13823258    -2.84190879
H     -0.04991403     2.70054614    -2.68018410
H     -0.62448788     5.27206302    -1.48401953
H     -1.41995381     3.75017721    -1.05446306
H      2.09985739     3.86340743     0.80044445
      16
Molecule      19511 -1603.37454464   O=CC1C2COCC12
O      0.07542969    -0.08772532    -0.35709037
C      0.02795092     1.04554740     0.06243693
C      1.21760306     1.93796563     0.08722878
C      1.15818822     3.44287807    -0.17331823
C     -0.18190376     4.14449699    -0.03508595
O     -0.72519307     3.70904060     1.20860569
C      0.34703433     3.38030220     2.08826418
C      1.49977827     2.94938654     1.19791041
H     -0.91349000     1.47778370     0.45253573
H      2.10016039     1.44588930    -0.30970775
H      1.90011861     3.86451339    -0.84071380
H     -0.02303506     5.23468632    -0.04015246
H     -0.91150026     3.90105930    -0.81367006
H      0.65551936     4.25432274     2.68383352
H     -0.01765842     2.60967239     2.77448319
H      2.50692852     2.98785006     1.59517648
      14
Molecule      19512 -1410.04954490   O=CC1C2OCOC12
O     -0.00874760    -0.03010767    -0.30333200
C      0.01555805     1.10765144     0.10162693
C      1.24032527     1.94524400     0.08124557
C      1.18310249     3.45824576    -0.16911307
O     -0.08024779     4.06660643    -0.05314565
C     -0.24202082     4.33180145     1.33209564
O      0.46756017     3.31687163     2.02625420
C      1.53932658     2.97076227     1.18296180
H     -0.88921331     1.59116273     0.51573976
H      2.10965317     1.44125800    -0.32966554
H      1.86182784     3.91966373    -0.87724263
H      0.16575704     5.32462639     1.58263394
H     -1.30214230     4.26887430     1.58870648
H      2.52367753     3.01406376     1.63485753
      17
Molecule      19513 -1679.55607671   O=CN1C2CCCC12
O      0.26124398     0.17344854    -0.60810162
C      0.22958951     1.32867618    -0.25136879
N      1.25438046     1.98730038     0.38474813
C      2.67245808     1.95471734     0.12235044
C      3.11582321     1.63568852    -1.29633302
C      2.25270455     2.54878411    -2.20095907
C      1.86682847     3.76906244    -1.32828140
C      1.89673179     3.25437862     0.10338953
H     -0.67526447     1.96335318    -0.33464538
H      3.30432473     1.67481905     0.96048255
H      4.18048199     1.88147650    -1.38428588
H      2.99456211     0.57814014    -1.54318563
H      2.78233671     2.84847038    -3.10814300
H      1.35762995     2.01148039    -2.52368343
H      2.61312314     4.56814056    -1.41305020
H      0.90283986     4.20250988    -1.61229058
H      1.93579342     3.96137194     0.92766646
      15
Molecule      19514 -1487.81553838   O=CN1C2COCC12
O      0.30750460     0.17729458    -0.55026867
C      0.26113559     1.34167384    -0.23994308
N      1.26123854     2.00602442     0.45322857
C      2.67055046     1.96410216     0.14960380
C      3.02034597     1.66934165    -1.29985881
O      2.15450005     2.49752457    -2.07387002
C      1.87833144     3.68090459    -1.33860309
C      1.90284974     3.26113257     0.12201001
H     -0.62875793     1.98120649    -0.39671369
H      3.35390854     1.68959207     0.94633820
H      4.07927024     1.91519822    -1.47486933
H      2.83069974     0.63571058    -1.59696246
H      2.64683451     4.45554086    -1.49660661
H      0.91828446     4.07062172    -1.68936693
H      1.97072796     4.01030293     0.90445432
      20
Molecule      19515 -1965.95453591   CCC1C2CC=CC12
C     -0.23285390     1.48470330    -0.10620923
C      0.21423921     0.03498339     0.11601313
C      0.79398661    -0.58979130    -1.13473744
C      0.92240805    -2.07399581    -1.37461764
C      0.06927107    -3.04730317    -0.55563696
C     -1.35271328    -2.69720833    -0.94399078
C     -1.39487537    -1.73653306    -1.87126621
C     -0.03420433    -1.25027638    -2.23449066
H      0.59927995     2.10990191    -0.44920328
H     -1.02024016     1.53790241    -0.86542953
H     -0.62346755     1.92686648     0.81582000
H      0.97239371     0.00205573     0.91009628
H     -0.63431714    -0.55396849     0.47707344
H      1.63562571    -0.02448105    -1.53324834
H      1.85857275    -2.43755759    -1.78279196
H      0.30820888    -4.09020204    -0.80283125
H      0.23511872    -2.94591502     0.52564720
H     -2.21539231    -3.16816154    -0.48559016
H     -2.29983998    -1.32501092    -2.30458576
H      0.18542236    -0.99257567    -3.26540161
      17
Molecule      19516 -1668.89845589   CCC1C2OC=NC12
C      0.01074279     1.40877426    -0.28873956
C     -0.00817098    -0.00489332     0.30499756
C     -1.36649588    -0.66303135     0.18927614
C     -1.91761665    -1.23735547    -1.08591754
O     -0.97072505    -1.59590749    -2.08845377
C     -0.22125930    -2.58570398    -1.53333098
N     -0.50183085    -2.98780269    -0.36033304
C     -1.60390004    -2.16459578     0.08437476
H      0.99647307     1.86995444    -0.17312345
H     -0.22863101     1.38630993    -1.35660665
H     -0.72062511     2.05876779     0.20409458
H      0.75436724    -0.61854183    -0.18303332
H      0.27075273     0.03111645     1.36523616
H     -2.14463931    -0.17324725     0.77209520
H     -2.88483170    -0.98192205    -1.49953135
H      0.57504492    -2.95957108    -2.16535318
H     -2.33677670    -2.64496671     0.72126586
      16
Molecule      19517 -1541.03210641   CNC1C2OC=NC12
C     -0.50817996     1.03661497     0.14668496
N      0.58978462     0.10187766    -0.07365129
C      1.04188374    -0.59073170     1.08668285
C      0.18747987    -1.53172414     1.91881409
O     -0.98572250    -2.03352352     1.28714355
C     -0.54596202    -2.73782639     0.21558932
N      0.70754085    -2.85224842     0.02309665
C      1.33760506    -2.07803689     1.07073573
H     -0.17177135     1.85221998     0.79708946
H     -0.79848892     1.47951927    -0.81038142
H     -1.39846558     0.58197784     0.60793310
H      0.38919334    -0.54397674    -0.82646583
H      1.74482695    -0.02807533     1.70052356
H      0.10552460    -1.49617043     2.99757868
H     -1.32814290    -3.16656288    -0.39913985
H      2.28263326    -2.45266325     1.44443173
      18
Molecule      19518 -1773.16542926   COC1C2CC=CC12
C      0.11346813     1.04416618     0.37781634
O     -0.16566728     0.00640901    -0.53980408
C     -1.36564830    -0.63866468    -0.28589476
C     -1.48979192    -2.07206528    -0.68356704
C     -0.19208667    -2.84564395    -0.93588441
C      0.49434406    -2.85828862     0.41266448
C     -0.23732714    -2.25958115     1.35482884
C     -1.50218914    -1.69819244     0.80680873
H      1.06039356     1.49701756     0.07471716
H     -0.67097574     1.81624959     0.36566554
H      0.20807192     0.65899154     1.40256807
H     -2.24639707    -0.00890109    -0.43176678
H     -2.39209792    -2.38371518    -1.19657631
H     -0.39692520    -3.86088492    -1.29885169
H      0.42739324    -2.35486269    -1.69668968
H      1.48082843    -3.28372069     0.55819934
H      0.04693898    -2.14712691     2.39494186
H     -2.40903051    -1.69998060     1.40272014
      15
Molecule      19519 -1474.37742310   COC1C2OC=NC12
C      0.18540025     0.96159132    -0.30767277
O     -0.46435576     0.04693750     0.56333429
C      0.40698784    -0.59842378     1.41628062
C      0.10306943    -2.01064329     1.80456785
O     -0.78437589    -2.70743596     0.94865360
C     -0.16990589    -2.73924191    -0.26176253
N      1.00696204    -2.26723441    -0.36839216
C      1.32796041    -1.71166925     0.92217404
H      0.91186683     0.44714565    -0.94837147
H     -0.59247696     1.41361450    -0.92669936
H      0.69912074     1.75416303     0.25546303
H      0.83437745     0.01648345     2.21082668
H      0.07083712    -2.36063975     2.82805681
H     -0.74991025    -3.19686116    -1.05279964
H      2.36397873    -1.75076286     1.23652202
      17
Molecule      19520 -1649.51029583   OCC1C2C=CCN12
O      0.35603518     0.96551333     1.05349379
C      0.10949682     0.06863232    -0.02704097
C     -1.27698805    -0.53112261     0.02379981
C     -1.58438517    -1.98244848    -0.21259944
C     -0.46768468    -2.96171958    -0.10505112
C      0.03424325    -2.95269092     1.13068096
C     -0.71555086    -1.96722476     1.99886345
N     -1.76232808    -1.37380523     1.12866996
H     -0.35825103     1.61103935     1.07103387
H      0.23619098     0.57530531    -0.99701503
H      0.88223103    -0.69788452     0.04624423
H     -2.05141086     0.17033269    -0.29363486
H     -2.47977934    -2.25080787    -0.76933917
H     -0.13620195    -3.57772518    -0.93171579
H      0.87360464    -3.53968509     1.48560077
H     -1.20286745    -2.46098393     2.84990862
H     -0.07312111    -1.17787779     2.40558965
      18
Molecule      19521 -1777.32895459   OCC1C2CC=CC12
O      0.08859882     1.37020663     0.28765221
C      0.05861626     0.03785831    -0.21142224
C     -1.31477991    -0.57669195    -0.09725512
C     -1.59651021    -2.05856891    -0.09232152
C     -0.47039862    -3.05004433     0.22026474
C     -0.07216216    -2.70732966     1.64132052
C     -0.84147997    -1.74458351     2.15705720
C     -1.84400474    -1.24451005     1.17369704
H     -0.19475129     1.33088502     1.20712374
H      0.34061439     0.11462195    -1.26748772
H      0.81337361    -0.58643500     0.28464641
H     -2.06965255     0.01078673    -0.61525127
H     -2.42695658    -2.40657197    -0.69547399
H     -0.82661947    -4.08594837     0.14489700
H      0.37462396    -2.96900101    -0.47591131
H      0.75800485    -3.18821924     2.14664404
H     -0.75101053    -1.34296754     3.16055604
H     -2.84144000    -0.97946349     1.50812057
      15
Molecule      19522 -1479.93401945   OCC1C2OC=NC12
O      0.15272998     1.16614689    -0.50713273
C      0.03436563    -0.00234581     0.29128439
C     -1.34592229    -0.62202259     0.20441833
C     -1.89257865    -1.15939481    -1.08772485
O     -0.92818530    -1.49719826    -2.08506876
C     -0.20951439    -2.52424769    -1.54928627
N     -0.51985241    -2.95323853    -0.39425528
C     -1.61090505    -2.11939601     0.05770443
H      0.03221989     0.89330196    -1.42309102
H      0.80574808    -0.74111741     0.03933824
H      0.22353252     0.31668755     1.32050845
H     -2.10812042    -0.11578117     0.79060999
H     -2.84773390    -0.87349788    -1.50820964
H      0.58848696    -2.89643908    -2.17980783
H     -2.35945168    -2.59784890     0.67681953
      22
Molecule      19523 -2096.95341266   CCC1C2CCCC12
C      0.08977932     1.44160308    -0.20344092
C      0.07695577    -0.04463347     0.17806506
C     -1.31700068    -0.63951207     0.11174997
C     -1.99259807    -1.19068868    -1.12707698
C     -1.16136950    -1.62384700    -2.32971182
C     -0.12313928    -2.65281602    -1.80583289
C     -0.63610166    -3.13155964    -0.42125040
C     -1.66910418    -2.10896722     0.03681860
H      1.09752760     1.86310544    -0.13143470
H     -0.26532172     1.58759248    -1.22895017
H     -0.56299888     2.02423619     0.45626544
H      0.77425069    -0.58556687    -0.46657811
H      0.46296485    -0.15895530     1.19996253
H     -2.01126855    -0.08491419     0.74304332
H     -3.01311746    -0.87595281    -1.32045477
H     -1.82918312    -2.09298251    -3.06115947
H     -0.67699456    -0.78607373    -2.84429611
H     -0.00255609    -3.48967202    -2.49994517
H      0.86414791    -2.19330387    -1.71374427
H     -1.12956568    -4.10594616    -0.51160123
H      0.18505414    -3.26327765     0.29243313
H     -2.45247792    -2.46314718     0.69947503
      20
Molecule      19524 -1906.64045838   CCC1C2CCOC12
C      0.17973656     1.47612325    -0.13573816
C     -0.19990347     0.01008607     0.10627390
C      0.57623235    -0.59429179     1.25619349
C      0.75026377    -2.09135423     1.48268771
C      0.49178647    -3.05440692     0.32288040
C      1.74889517    -2.87516663    -0.55650262
O      2.26989248    -1.57478167    -0.26137970
C      1.92302286    -1.24708322     1.06132634
H      1.24100656     1.56270335    -0.38864590
H     -0.40083168     1.90513443    -0.95845207
H     -0.00289985     2.08726957     0.75532493
H     -1.27555703    -0.06593742     0.31202367
H     -0.01448352    -0.55967684    -0.80885886
H      0.49129721    -0.02955174     2.18380034
H      0.66318066    -2.46791216     2.49506434
H      0.39482552    -4.08350403     0.67895265
H     -0.42261032    -2.81132600    -0.22722163
H      2.50160620    -3.64187744    -0.31740895
H      1.54660280    -2.91567696    -1.63089480
H      2.76853440    -1.02194797     1.70499046
      20
Molecule      19525 -1909.41405023   CCC1C2COCC12
C     -0.03142166     1.52351932    -0.21266586
C     -0.00153684     0.07069645     0.27883940
C     -1.35092224    -0.61055526     0.13862697
C     -1.85327247    -1.27527039    -1.12569420
C     -0.83606677    -1.72671865    -2.15761764
O      0.16935142    -2.44889211    -1.44842132
C     -0.40150708    -3.00000120    -0.26299915
C     -1.56989054    -2.10614071     0.10919552
H      0.94358135     2.00451053    -0.08613519
H     -0.29645115     1.57625828    -1.27396581
H     -0.76934710     2.11620915     0.34003055
H      0.76304324    -0.48939896    -0.26533376
H      0.29275689     0.05328230     1.33664747
H     -2.14130721    -0.08369004     0.67187083
H     -2.86580352    -1.08572783    -1.46369671
H     -1.32866675    -2.36630456    -2.90796122
H     -0.32994817    -0.91194560    -2.68760211
H     -0.76156056    -4.02701774    -0.43672905
H      0.39639192    -3.04247653     0.48688045
H     -2.36949250    -2.53917771     0.69974516
      18
Molecule      19526 -1717.69672975   CCC1C2OCOC12
C      0.31259776     1.09499549    -0.45016806
C     -0.56945919     0.40086081     0.59356478
C      0.23765834    -0.30521707     1.66080306
C     -0.23671588    -1.57087281     2.35227934
O     -1.28423811    -2.27626616     1.71957352
C     -0.65214603    -3.08126464     0.74004522
O      0.48523747    -2.36690984     0.29028705
C      0.92933605    -1.63363700     1.41362964
H      0.93071990     0.36323626    -0.97911833
H     -0.29639836     1.62350105    -1.19036993
H      0.98226828     1.82764044     0.01403293
H     -1.22426764     1.13474069     1.07945825
H     -1.22884943    -0.31941991     0.10341053
H      0.80661857     0.35407260     2.31541575
H     -0.17955391    -1.70394612     3.42738254
H     -0.34994524    -4.04926162     1.17600764
H     -1.33737698    -3.23236832    -0.09857328
H      1.95609440    -1.82314629     1.70811978
      19
Molecule      19527 -1781.51569776   CCN1C2COCC12
C      0.00492649     1.57468881    -0.08806682
C     -0.35465977     0.09077555    -0.13385478
N      0.45520119    -0.58513094    -1.14946143
C      1.75953604    -1.16377701    -0.86019974
C      2.11813478    -1.52010782     0.57123293
O      1.02113863    -2.26755073     1.09135033
C      0.30548400    -2.86787347     0.01441177
C      0.59499095    -2.03006641    -1.21774204
H      1.04443186     1.71864544     0.22538201
H     -0.11413861     2.03193893    -1.07446445
H     -0.63593386     2.10414787     0.62378930
H     -0.25988731    -0.35322071     0.86557504
H     -1.40116998    -0.02322417    -0.44100102
H      2.56493894    -0.92397728    -1.54942722
H      3.04809123    -2.11165133     0.57575476
H      2.26389739    -0.65601460     1.22952527
H      0.63876982    -3.90315900    -0.16379081
H     -0.75167305    -2.89634570     0.30208169
H      0.46215459    -2.48784213    -2.19476704
      20
Molecule      19528 -1905.91380241   COC1C2CCCC12
C     -0.46854121     0.99186204    -0.03852288
O      0.40349251    -0.10268509    -0.23590807
C      0.90473291    -0.61177876     0.96199512
C      0.18517718    -1.67470633     1.76227319
C     -0.94880672    -2.45633748     1.10824695
C     -0.41241499    -2.91906852    -0.26833103
C      1.12726316    -2.96682862    -0.12191323
C      1.47166330    -1.99641795     1.00134030
H      0.04517218     1.83030672     0.45707622
H     -0.80608313     1.31891011    -1.02485135
H     -1.34151489     0.71613243     0.56967488
H      1.43690572     0.13700062     1.55362289
H      0.17819188    -1.57424676     2.84308232
H     -1.18206286    -3.31940311     1.74327341
H     -1.87384170    -1.87727566     1.01233041
H     -0.82818691    -3.88567089    -0.56688209
H     -0.68235912    -2.19042252    -1.03315945
H      1.45987475    -3.96869328     0.17423552
H      1.63364589    -2.72389917    -1.06149078
H      2.41653435    -2.13397193     1.51698676
      18
Molecule      19529 -1713.63109590   COC1C2CCOC12
C      0.30223736     0.85509930    -0.46314023
O     -0.38024685    -0.09656320     0.33788689
C      0.42340654    -0.61796294     1.34468244
C      0.20334326    -2.04897546     1.77285923
C     -0.56244009    -2.96313742     0.82784264
C      0.18124062    -2.82398254    -0.52094390
O      1.46325837    -2.23972501    -0.24923360
C      1.46395958    -1.67268760     1.03073299
H      1.16844796     0.40360734    -0.96193502
H     -0.40889140     1.20926910    -1.21319105
H      0.64187311     1.71292338     0.13636581
H      0.67495285     0.09171540     2.13703422
H      0.19884195    -2.27897299     2.83187941
H     -0.51376332    -3.98803118     1.20825299
H     -1.61596360    -2.69020804     0.72610309
H      0.35252857    -3.78583564    -1.01593341
H     -0.37712782    -2.17318679    -1.19969528
H      2.45448021    -1.64418335     1.47165407
      18
Molecule      19530 -1714.70350958   COC1C2COCC12
C      0.25272238     1.22745830     0.19152302
O     -0.37955665     0.09682452    -0.37341114
C      0.41837337    -0.56580452    -1.29663598
C      1.41507689    -1.62931374    -0.88910836
C      1.28645157    -2.23583396     0.49793885
O     -0.07508122    -2.59973836     0.67211622
C     -0.69325607    -2.78200782    -0.59504149
C      0.12422369    -1.99865272    -1.60835127
H      1.18081621     0.95861241     0.71499656
H      0.49471053     1.97938773    -0.57579472
H     -0.44826394     1.66403350     0.90632640
H      0.72200632     0.05619402    -2.14235293
H      2.38076518    -1.67146890    -1.38058107
H      1.95006052    -3.11343148     0.57195170
H      1.54425085    -1.55070300     1.31364916
H     -0.70732169    -3.84551883    -0.88337941
H     -1.72772112    -2.43491594    -0.50398367
H      0.10673641    -2.32574223    -2.64162506
      16
Molecule      19531 -1521.08107035   COC1C2OCOC12
C      0.16784639     0.83388030    -0.40718821
O     -0.47120024    -0.07256627     0.48014675
C      0.39754762    -0.60721133     1.41508722
C      0.16975676    -2.02004975     1.91165792
O     -0.66962241    -2.86841314     1.18122969
C     -0.21097067    -2.88357317    -0.16020056
O      1.12449264    -2.39286383    -0.17625569
C      1.35915993    -1.73038360     1.03862318
H      0.96790360     0.33912000    -0.97156286
H     -0.59766253     1.19398164    -1.09790881
H      0.59079906     1.69210076     0.13507553
H      0.77420465     0.09470837     2.16513714
H      0.19376115    -2.26281089     2.96674026
H     -0.22135118    -3.91515274    -0.53269260
H     -0.84867687    -2.23882256    -0.77639096
H      2.39992341    -1.75049528     1.33855540
      20
Molecule      19532 -1908.42070274   OCC1C2CCCC12
O      0.77146393     0.03606290     1.27388974
C      0.24450876    -0.08671802    -0.04334936
C     -1.18590628    -0.57488434    -0.02850470
C     -1.94311149    -1.19029408    -1.18459950
C     -1.20434329    -1.76613167    -2.38773507
C     -0.19132501    -2.80116785    -1.83054617
C     -0.65527443    -3.13788052    -0.38731371
C     -1.61574010    -2.02979521     0.03365658
H      0.64494374    -0.81339562     1.70915479
H      0.28796345     0.92299474    -0.46719560
H      0.89033927    -0.72068818    -0.66361331
H     -1.80524471     0.07440968     0.58764569
H     -2.95135806    -0.82650152    -1.35362228
H     -1.93725574    -2.25941648    -3.03607350
H     -0.71191122    -1.00233881    -2.99945381
H     -0.14828662    -3.69698618    -2.45647664
H      0.82016980    -2.38765151    -1.82502819
H     -1.19796160    -4.08958356    -0.37068487
H      0.19639367    -3.25781546     0.29293624
H     -2.38533180    -2.28719497     0.75404333
      19
Molecule      19533 -1779.84024748   OCC1C2CCCN12
O      0.20084156     0.98384458    -1.03806368
C      0.20382924    -0.12285877    -0.14500320
C     -1.23309664    -0.62043631    -0.08701762
C     -1.65690834    -2.04210619    -0.20676809
C     -0.62536067    -3.14575597    -0.01857415
C      0.06887410    -2.81531592     1.32520005
C     -0.93955388    -1.89088908     2.05306507
N     -1.85729739    -1.30722015     1.06057295
H      1.10211508     1.31198423    -1.10740324
H      0.88944173    -0.90452928    -0.50179851
H      0.54461549     0.18388766     0.85737122
H     -1.89648351     0.13076736    -0.51057338
H     -2.55306799    -2.28439366    -0.77273959
H     -1.14369797    -4.10869991     0.03657469
H      0.08382994    -3.21432169    -0.85021300
H      0.28931200    -3.71461243     1.90619851
H      1.02218561    -2.30656528     1.16188881
H     -1.55907017    -2.46800285     2.74796898
H     -0.45160535    -1.10404730     2.63729925
      18
Molecule      19534 -1718.55516270   OCC1C2CCOC12
O      0.18645711     1.03909044     0.70512060
C      0.03410934     0.01861219    -0.26716399
C     -1.35920942    -0.58625976    -0.25018773
C     -1.63801777    -2.08660444    -0.15190360
C     -0.51304794    -3.03807382     0.25454546
C     -0.30748662    -2.72977316     1.75644673
O     -0.88744876    -1.43968028     2.00384122
C     -1.87621975    -1.19155395     1.02719857
H      0.03504986     0.60704313     1.55495810
H      0.22180053     0.48774081    -1.23815597
H      0.80087405    -0.75839634    -0.14005240
H     -2.10053336    -0.03260758    -0.82055853
H     -2.46472390    -2.48416300    -0.72828453
H     -0.81811166    -4.07704526     0.10432826
H      0.40375669    -2.88413865    -0.32170968
H     -0.80962403    -3.48067126     2.38267598
H      0.74415176    -2.68244395     2.05288382
H     -2.85494844    -0.95390030     1.43141051
      18
Molecule      19535 -1719.91874078   OCC1C2COCC12
O     -0.08652926     1.32686522    -0.54270964
C      0.01712983     0.08991737     0.16169199
C     -1.33237027    -0.58068652     0.08925814
C     -1.84657354    -1.28547181    -1.14328522
C     -0.83162394    -1.75200280    -2.16961440
O      0.16958407    -2.47444426    -1.44963716
C     -0.39975591    -2.99442698    -0.25082547
C     -1.55322668    -2.07712004     0.11233926
H      0.76958685     1.76310936    -0.49733568
H      0.79360392    -0.54793423    -0.27529727
H      0.27682990     0.26341038     1.21870032
H     -2.10127351    -0.01858067     0.61386743
H     -2.85937581    -1.09385785    -1.47744389
H     -1.32174893    -2.39612629    -2.91670075
H     -0.32440263    -0.93578386    -2.69445905
H     -0.78052441    -4.01763351    -0.40204806
H      0.40302230    -3.03955311     0.49385865
H     -2.34507168    -2.48179346     0.73227945
      16
Molecule      19536 -1529.51479761   OCC1C2OCOC12
O      0.19522768     1.03237983    -0.65865038
C      0.01778177     0.00397555     0.30131444
C     -1.37529170    -0.60188090     0.25787985
C     -1.89898852    -1.17415887    -1.04234635
O     -0.90786900    -1.41995532    -2.02758103
C     -0.39375747    -2.70723593    -1.71792199
O     -0.46339897    -2.85073908    -0.31122295
C     -1.59049423    -2.10000104     0.08862775
H      0.09358902     0.60820301    -1.51895726
H      0.76467802    -0.79106537     0.18457342
H      0.18345180     0.46535364     1.27928811
H     -2.13330148    -0.10172318     0.85543239
H     -2.88788892    -0.95784566    -1.43015118
H     -0.99773938    -3.48486298    -2.21433634
H      0.65050183    -2.76377241    -2.03571127
H     -2.32622212    -2.64983123     0.66482626
      16
Molecule      19537 -1657.83671897   C#CC12C3CC1CC23
C     -0.08143321    -1.21684596     0.00279734
C     -0.04651193    -0.01213304     0.00559045
C      0.01871067     1.39433984     0.00875587
C     -0.73720849     2.46705818     0.78733445
C      0.56550394     3.12855357     1.22966157
C      1.21534898     2.45161571    -0.00620628
C      0.52852211     3.13578360    -1.21785709
C     -0.76028644     2.47155718    -0.74030137
H     -0.11685413    -2.27754018     0.00050806
H     -1.64433557     2.31917071     1.35860788
H      0.60918612     4.22264014     1.28118439
H      0.92823762     2.69892635     2.16687107
H      2.27417719     2.20555892    -0.02293127
H      0.57071580     4.23016002    -1.26420864
H      0.86274082     2.71173829    -2.16812007
H     -1.68426564     2.32695215    -1.28477884
      15
Molecule      19538 -1530.34122758   C#CC12C3CC1CN23
C     -0.07334576    -1.19405123    -0.09523951
C     -0.04256210     0.00695705    -0.01788657
C      0.03785542     1.41166748     0.08479011
C     -0.70144670     2.44878406     0.86471639
C      0.59136922     3.14645270     1.27951331
C      1.22367241     2.47205351     0.03384642
C      0.42895062     3.10271914    -1.11717989
N     -0.81938161     2.42375627    -0.63112094
H     -0.11179585    -2.25262142    -0.16698187
H     -1.62696212     2.33543720     1.41335497
H      0.61208013     4.24043420     1.32503968
H      0.97232521     2.72572039     2.21299228
H      2.28950330     2.26333113    -0.02060128
H      0.37182298     4.19632472    -1.16596686
H      0.67736609     2.69554552    -2.09969720
      14
Molecule      19539 -1462.98122363   C#CC12C3CC1OC23
C     -0.07173967    -1.23170713    -0.00249743
C     -0.03947390    -0.02757340     0.00446712
C      0.01457869     1.37933919     0.01667587
C     -0.75533593     2.46809009     0.79568153
C      0.54906373     3.12357308     1.24805328
C      1.16692239     2.47502006    -0.01424545
O      0.50897265     3.16371110    -1.11311908
C     -0.68054382     2.48528872    -0.73209535
H     -0.10225876    -2.29271931    -0.01388452
H     -1.68384755     2.34156378     1.33643431
H      0.60159433     4.21501179     1.30292179
H      0.92716462     2.66778491     2.16593549
H      2.23275332     2.32510064    -0.16577768
H     -1.52446004     2.46767143    -1.40814302
      15
Molecule      19540 -1523.92180572   C#CC12C3CN1CC23
C     -0.03035079    -1.19435221     0.00114434
C     -0.03207132     0.01001287     0.00446171
C     -0.03347213     1.41660320     0.00909449
C     -0.77556467     2.48248337     0.78973960
C      0.56494110     3.07730264     1.17883697
N      1.20170866     2.37680714    -0.00540965
C      0.53143038     3.08494019    -1.16639300
C     -0.79747581     2.48750334    -0.74302035
H     -0.02524016    -2.25595604    -0.00209295
H     -1.68050358     2.35093510     1.36916996
H      0.69319401     4.16535822     1.18110230
H      0.96155041     2.65391140     2.10441821
H      0.65968347     4.17299723    -1.16523989
H      0.90138275     2.66761288    -2.10566551
H     -1.71862062     2.35967253    -1.29719570
      15
Molecule      19541 -1575.31545874   N#CC12C3CC1CC23
N     -0.13431641    -1.16670393     0.00435446
C     -0.07891750    -0.00888081     0.00693123
C      0.00912827     1.39845964     0.00930453
C     -0.74131994     2.47497173     0.78611828
C      0.56987864     3.12203277     1.22975579
C      1.21477865     2.43831896    -0.00612405
C      0.53300041     3.12849438    -1.21839197
C     -0.76428834     2.47898978    -0.73887955
H     -1.64796312     2.32907009     1.35814332
H      0.62253666     4.21495593     1.27834747
H      0.92572324     2.68968843     2.16778177
H      2.26951868     2.17775468    -0.02269965
H      0.58425740     4.22166341    -1.26278185
H      0.86039849     2.70113456    -2.16897820
H     -1.68776038     2.33602914    -1.28409787
      14
Molecule      19542 -1446.12945684   N#CC12C3CC1CN23
N     -0.12049773    -1.14365610    -0.10875983
C     -0.07545463     0.01073169    -0.03283317
C      0.02822069     1.41879793     0.07837399
C     -0.70540030     2.45358684     0.86491808
C      0.59646110     3.13569027     1.28234818
C      1.22358805     2.46154311     0.03258126
C      0.43291898     3.10498967    -1.11646534
N     -0.82222384     2.43336248    -0.62830203
H     -1.62993131     2.33792032     1.41418347
H      0.62554546     4.22856996     1.33047229
H      0.97235849     2.70782442     2.21410558
H      2.28581603     2.23852785    -0.02327705
H      0.38279228     4.19820869    -1.15754858
H      0.67354766     2.69950845    -2.10099594
      14
Molecule      19543 -1447.42714643   N#CC12C3CC1NC23
N     -0.12684807    -1.16585639    -0.00219422
C     -0.07285616    -0.00868429     0.00126000
C      0.00310944     1.39999647     0.02114757
C     -0.75453625     2.48111934     0.79990873
C      0.55915199     3.12056282     1.24574743
C      1.18768457     2.45256239    -0.01237062
N      0.53564975     3.08465220    -1.19661499
C     -0.71652119     2.48622934    -0.73774792
H     -1.67254092     2.34616797     1.35609314
H      0.62019382     4.21303192     1.30897490
H      0.92641693     2.67022301     2.17065501
H      2.24977595     2.23303962    -0.08721796
H      0.54450146     4.10570370    -1.15347931
H     -1.59967164     2.39786265    -1.35669163
      13
Molecule      19544 -1379.33107387   N#CC12C3CC1OC23
N     -0.12222706    -1.18570281     0.00067364
C     -0.07030902    -0.02828297     0.00895561
C      0.00581818     1.38046417     0.02334678
C     -0.75800564     2.47485801     0.79581916
C      0.55402724     3.11832253     1.24812610
C      1.16771342     2.46044569    -0.01199777
O      0.51417322     3.14890763    -1.11319369
C     -0.68249020     2.48961972    -0.72947193
H     -1.68699880     2.35197809     1.33609205
H      0.61413500     4.20889412     1.29638913
H      0.92531941     2.66297241     2.16840774
H      2.23050602     2.29484647    -0.16445775
H     -1.52421482     2.46874593    -1.40765088
      14
Molecule      19545 -1439.77780600   N#CC12C3CN1CC23
N     -0.07126696    -1.14626098     0.00234225
C     -0.04983205     0.01186654     0.00540693
C     -0.03570670     1.42353274     0.00945203
C     -0.77914365     2.48782349     0.78871410
C      0.56764718     3.07292637     1.18014429
N      1.19885670     2.36505853    -0.00535148
C      0.53414078     3.07959532    -1.16831231
C     -0.80106220     2.49242909    -0.74177871
H     -1.68348423     2.35461929     1.36817755
H      0.70257192     4.15920652     1.17941658
H      0.95962087     2.64647635     2.10563830
H      0.66926822     4.16584102    -1.16532200
H      0.89941114     2.65834394    -2.10702061
H     -1.72167071     2.36267084    -1.29584869
      16
Molecule      19546 -1634.21098746   O=CC12C3CC1CC23
O     -0.25827982     0.05628879     0.15647480
C     -0.03311558     1.22536776    -0.06538503
C      1.27044124     1.85815870    -0.00855215
C      1.68107045     3.23925597     0.53125485
C      2.82103948     2.59850176     1.32600324
C      2.75016280     1.42734829     0.30710177
C      3.17539280     2.08289245    -1.03613117
C      1.89940735     2.92044506    -0.92692245
H     -0.85248724     1.93110671    -0.34235980
H      1.00553369     4.02616016     0.84195681
H      3.76912990     3.14309022     1.40074119
H      2.48598324     2.29473867     2.32033012
H      3.07461859     0.42591438     0.57437861
H      4.13772753     2.60685218    -1.05742138
H      3.11489131     1.37995372    -1.87004411
H      1.38723560     3.46860530    -1.70750478
      15
Molecule      19547 -1506.36973836   O=CC12C3CC1CN23
O     -0.25708329     0.07098598    -0.21412123
C     -0.02831975     1.23802389     0.00140629
C      1.30503036     1.83313531     0.03589391
C      1.92126146     2.83244949     0.97841157
C      3.22441017     2.03154292     1.02515316
C      2.77823442     1.43478165    -0.33687207
C      2.74345578     2.68256851    -1.23364375
N      1.61166080     3.24354719    -0.41099317
H     -0.83767766     1.97538290     0.20198111
H      1.43407889     3.39379935     1.76524812
H      4.17285509     2.57806814     1.05337828
H      3.19246360     1.29300610     1.82889460
H      3.12981965     0.46528054    -0.67802255
H      3.63617826     3.31679742    -1.27295103
H      2.36862325     2.49298824    -2.24115323
      14
Molecule      19548 -1438.38473498   O=CC12C3CC1OC23
O     -0.24771680     0.03330015    -0.15231011
C     -0.04899071     1.20549269     0.07174422
C      1.24838858     1.85878760     0.01356909
C      1.91729288     2.91891172     0.93424295
C      3.18888956     2.06663957     1.00276441
C      2.72515005     1.48534617    -0.35559606
O      2.80922249     2.63428520    -1.25655133
C      1.72072225     3.19293935    -0.53861401
H     -0.88038765     1.89469611     0.34988713
H      1.43293550     3.49454585     1.71248428
H      4.15683907     2.57622093     1.00662410
H      3.13087432     1.32722315     1.80391674
H      3.10069697     0.56273454    -0.78786547
H      1.16522864     4.01752665    -0.96532407
      15
Molecule      19549 -1498.94943889   O=CC12C3CN1CC23
O     -0.18056490     0.03562371     0.16940033
C     -0.00328580     1.20808675    -0.05815868
C      1.27270781     1.90563405    -0.01895498
C      1.67028120     3.27559116     0.52556402
C      2.79010816     2.56603569     1.27494423
N      2.69151216     1.40941710     0.30019903
C      3.12807862     2.07430339    -0.99011779
C      1.88855596     2.95743703    -0.93875985
H     -0.84529643     1.88834360    -0.33129857
H      1.00381844     4.06639874     0.84691243
H      3.77896528     3.03452975     1.32451939
H      2.48398425     2.22983030     2.26747836
H      4.11793579     2.54140942    -0.94754533
H      3.09141030     1.34617475    -1.80272967
H      1.38716381     3.50731522    -1.72556295
      20
Molecule      19550 -1937.72037487   CCC12C3CC1CC23
C     -0.30048558     1.51445834     0.02148078
C      0.08744362     0.02934392     0.05261401
C      0.77899819    -0.43362045    -1.18922027
C      0.29403321    -0.72912148    -2.59208721
C      1.35444488     0.17199452    -3.21764535
C      2.15068680    -0.02868368    -1.89981517
C      2.53043023    -1.53403156    -1.91273582
C      1.03528862    -1.80418730    -1.77239791
H      0.58302281     2.14970861    -0.10211621
H     -0.98042653     1.72419042    -0.81049841
H     -0.79818668     1.81221587     0.94968507
H      0.72586837    -0.16181333     0.92635111
H     -0.81298526    -0.58219019     0.19882153
H     -0.72666580    -0.89209975    -2.91667364
H      1.84006576    -0.14292071    -4.14956479
H      0.99311806     1.19896042    -3.32264997
H      2.86000899     0.72262523    -1.55667926
H      3.06278391    -1.91117268    -2.79466865
H      3.07190587    -1.82445944    -1.00774280
H      0.54169724    -2.73179920    -1.50834283
      19
Molecule      19551 -1813.40823902   CCC12C3CC1CN23
C      0.04005227     1.52376683    -0.29939824
C     -0.00354012     0.04624949     0.11271841
C     -1.38889607    -0.50237986     0.20295615
C     -1.97652090    -1.85866861     0.08637033
C     -2.87909966    -1.65081976     1.29907864
C     -2.69804636    -0.13353700     1.02956428
C     -3.35741344     0.03001635    -0.34710863
N     -2.27493759    -0.80685125    -0.96096791
H      1.07148949     1.88375338    -0.35871063
H     -0.42606169     1.66421203    -1.27931368
H     -0.49219156     2.15300442     0.42194616
H      0.54956931    -0.55891455    -0.61605105
H      0.50264036    -0.08809551     1.07790088
H     -1.52626479    -2.77186815    -0.28144183
H     -3.90012573    -2.04852137     1.28252795
H     -2.37331206    -1.96899130     2.21458353
H     -2.80665110     0.59664583     1.82993405
H     -4.37809755    -0.34982398    -0.47966946
H     -3.28376319     1.04103806    -0.75544195
      18
Molecule      19552 -1744.04522484   CCC12C3CC1OC23
C      0.11702147     1.53350059    -0.20675875
C      0.01575460     0.03181184     0.09349954
C     -1.38976612    -0.47882948     0.09684185
C     -2.00883484    -1.87665947     0.02162239
C     -2.85315679    -1.63105396     1.27040276
C     -2.70916009    -0.13079587     0.91041925
O     -3.46441500     0.00358754    -0.32595987
C     -2.42228050    -0.74799135    -0.94544684
H      1.15965292     1.86557253    -0.19929685
H     -0.30863557     1.76667591    -1.18754627
H     -0.42728830     2.12193159     0.53902469
H      0.58776281    -0.53549006    -0.65250431
H      0.48962896    -0.18461265     1.06064830
H     -1.54374673    -2.79339523    -0.31965374
H     -3.87468811    -2.02205535     1.31531012
H     -2.30339143    -1.88395044     2.18086359
H     -2.88779547     0.67685946     1.61788189
H     -2.38191682    -0.80642653    -2.02560218
      18
Molecule      19553 -1742.15328379   COC12C3CC1CC23
C      0.10239837     1.33775500     0.26197868
O     -0.00575164    -0.00355851    -0.19236786
C     -1.26748170    -0.50820751    -0.10793297
C     -2.16712758    -0.88811834     1.04549050
C     -3.35330542    -0.13460863     0.45083103
C     -2.63098183    -0.25087846    -0.91985830
C     -2.64955419    -1.77555342    -1.22442370
C     -1.71570624    -1.93097638    -0.02703489
H      1.15185993     1.62313909     0.16381735
H     -0.51227094     2.01710683    -0.34450840
H     -0.20434609     1.42636025     1.31260105
H     -1.90522564    -1.03940386     2.08468900
H     -4.34970345    -0.58647306     0.51885990
H     -3.39497669     0.89782655     0.80967194
H     -2.80251404     0.47848612    -1.70844099
H     -3.62615301    -2.27304238    -1.20343107
H     -2.13559882    -2.01183154    -2.16010711
H     -1.12628415    -2.78793793     0.27197794
      16
Molecule      19554 -1548.73855020   COC12C3CC1OC23
C      0.09968423     1.35524457    -0.22656725
O      0.01301744    -0.00281623     0.19433139
C     -1.24370318    -0.51122916     0.12934829
C     -1.70941092    -1.94460198     0.04053619
C     -2.61871138    -1.79561176     1.25779405
C     -2.62595048    -0.28277920     0.92024877
O     -3.33848921    -0.20976431    -0.34167435
C     -2.22144595    -0.84693394    -0.94970402
H      1.15033540     1.64174369    -0.15235135
H     -0.24171322     1.46885240    -1.26301334
H     -0.50074426     2.01015862     0.41803250
H     -1.15493134    -2.80575623    -0.30916407
H     -3.59599079    -2.28748838     1.25703297
H     -2.07992245    -2.00228127     2.18579433
H     -2.91612465     0.48864091     1.63024228
H     -2.16662702    -0.92282060    -2.02716124
      18
Molecule      19555 -1747.26623095   OCC12C3CC1CC23
O      0.61727225     0.08536927     0.84754957
C     -0.14618524     0.43027949    -0.30195638
C     -1.47469804    -0.23139308    -0.17373652
C     -2.42655114    -0.37953078     0.98639172
C     -3.59983145     0.15229297     0.16723675
C     -2.77817947    -0.26653356    -1.08399839
C     -2.73045635    -1.81801413    -1.00169296
C     -1.87875417    -1.62110095     0.24979671
H      1.47711046     0.50899176     0.77135591
H     -0.27242784     1.52380055    -0.38100050
H      0.35621098     0.09748401    -1.22651923
H     -2.20569775    -0.22279586     2.03392189
H     -4.59057929    -0.30177950     0.29101354
H     -3.68354510     1.23971487     0.25270041
H     -2.91436351     0.23955317    -2.03826452
H     -3.68895240    -2.34519115    -0.92135552
H     -2.14367725    -2.25005412    -1.81768020
H     -1.26934919    -2.34454137     0.77507666
      17
Molecule      19556 -1624.95647781   OCC12C3CC1CN23
O      0.06784878     1.34804183    -0.37439870
C      0.04390095     0.03068774     0.15698738
C     -1.34125628    -0.50732109     0.25927259
C     -1.96139514    -1.84363295     0.09018827
C     -2.89989667    -1.62790811     1.27576077
C     -2.66140848    -0.11138111     1.04281241
C     -3.26917310     0.09802654    -0.35023270
N     -2.19513386    -0.76873972    -0.94442632
H     -0.34224136     1.29537002    -1.24527252
H      0.64530638    -0.66265119    -0.45190460
H      0.51115713     0.09320666     1.14561008
H     -1.52272604    -2.76234477    -0.27757805
H     -3.93048617    -1.99357765     1.21162297
H     -2.43715080    -1.98100194     2.20076046
H     -2.76888800     0.60849397     1.85125054
H     -4.29697508    -0.24203161    -0.52550837
H     -3.14171628     1.11270984    -0.73452373
      16
Molecule      19557 -1555.15734456   OCC12C3CC1OC23
O      0.20994479     1.37195406    -0.15775259
C      0.07536650    -0.01958335     0.09212666
C     -1.34349015    -0.47395978     0.11070976
C     -2.01929474    -1.84495078     0.02332259
C     -2.84888193    -1.56863039     1.27783334
C     -2.64029011    -0.07397432     0.92595781
O     -3.39203254     0.09623475    -0.31048837
C     -2.38923633    -0.69931868    -0.93578475
H     -0.29685479     1.57156018    -0.95214435
H      0.63189232    -0.62326506    -0.64485229
H      0.55149570    -0.18914668     1.06481851
H     -1.58910820    -2.77669637    -0.32219972
H     -3.88530588    -1.91713761     1.32099401
H     -2.30768357    -1.85116853     2.18424350
H     -2.77631532     0.74057940     1.63342675
H     -2.35371785    -0.75740302    -2.01632410
      17
Molecule      19558 -1617.85683568   OCC12C3CN1CC23
O      0.06832942     1.36788072     0.22141363
C      0.04589826    -0.03100787    -0.02106127
C     -1.33961127    -0.56842376     0.04522192
C     -2.35139016    -0.87184753     1.11007745
C     -3.29192447     0.12863726     0.46656607
N     -2.49853379     0.00486085    -0.82206474
C     -2.79727780    -1.42886138    -1.22129865
C     -2.02668200    -1.90124485    -0.00034869
H     -0.53623978     1.76020054    -0.41995300
H      0.49525640    -0.26868235    -0.99903276
H      0.66988084    -0.49898069     0.74823901
H     -2.17387950    -1.09881347     2.15410858
H     -4.35777396    -0.10625160     0.36561877
H     -3.17103817     1.13691990     0.86947955
H     -3.86428313    -1.66035508    -1.31775706
H     -2.28605977    -1.65837449    -2.15975410
H     -1.61916017    -2.87608391     0.23838179
      18
Molecule      19559 -1802.29253628   C1CC11C2CC1C=C2
C      0.01396534     1.49466941     0.01014775
C      1.33842165     0.73770299    -0.00719261
C      0.04589002     0.00237866     0.00165756
C     -0.57962069    -0.98378471     1.02784690
C     -1.77564736    -1.06196755     0.01398381
C     -0.60004957    -0.97255321    -1.02259864
C      0.16117223    -2.26385767    -0.68017341
C      0.17442811    -2.27121220     0.65619879
H     -0.26580170     2.00619668     0.92635224
H     -0.28393854     2.01617198    -0.89464451
H      1.91992381     0.75522386    -0.92365459
H      1.93807490     0.74524820     0.89763506
H     -0.71444426    -0.72989001     2.07935960
H     -2.36846489    -1.97965034     0.01486621
H     -2.41163315    -0.17201410     0.02520044
H     -0.75577321    -0.70717241    -2.06837203
H      0.58215551    -2.96679498    -1.38471844
H      0.60923830    -2.98180833     1.34447546
      16
Molecule      19560 -1608.94557371   C1CC11C2OC1C=C2
C      0.02080530     1.49899117     0.01026334
C      1.35385325     0.75354416    -0.00727191
C      0.06516950     0.01253925     0.00161582
C     -0.59249157    -0.99443932     0.97608365
O     -1.69625931    -1.08466950     0.01325704
C     -0.61207421    -0.98376462    -0.97047559
C      0.18287268    -2.27230950    -0.67967467
C      0.19679531    -2.27932574     0.65525035
H     -0.26783830     2.00434358     0.92649783
H     -0.28619425     2.01437070    -0.89434441
H      1.93532682     0.77232997    -0.92367055
H      1.95366195     0.76228344     0.89738422
H     -0.88992804    -0.75957878     1.99726448
H     -0.92996001    -0.73771879    -1.98282143
H      0.61363754    -2.95297717    -1.39867721
H      0.64230837    -2.96751147     1.35792437
      16
Molecule      19561 -1552.46219139   C1NC11C2NC1C=C2
C      0.02786137     1.49346227    -0.00942770
N      1.27338325     0.67294578     0.04818476
C     -0.00787952     0.02774572     0.01043376
C     -0.61122735    -1.00007129     1.00940274
N     -1.75436171    -1.05286016     0.02700088
C     -0.64726371    -0.97721584    -0.99158797
C      0.20508118    -2.22829612    -0.68940050
C      0.22845474    -2.24113086     0.64814762
H     -0.17574105     2.06963700     0.88880239
H     -0.22270970     1.99916373    -0.93885613
H      1.73403069     0.64311485    -0.85792755
H     -0.83249945    -0.77236966     2.05112880
H     -2.18083113    -1.98147286     0.02331719
H     -0.90567198    -0.72597804    -2.02073021
H      0.69174524    -2.87427833    -1.40596690
H      0.74470074    -2.89791090     1.33323112
      15
Molecule      19562 -1486.30637811   C1NC11C2OC1C=C2
C      0.02522833     1.50153982    -0.01100604
N      1.28595852     0.70442828     0.04982797
C      0.01657464     0.03473646     0.00926418
C     -0.59756268    -1.00092788     0.98773389
O     -1.70034231    -1.10850438     0.02609667
C     -0.63603283    -0.97881146    -0.97001121
C      0.20780916    -2.23592214    -0.68945702
C      0.23339463    -2.24850973     0.64626507
H     -0.18991057     2.07535985     0.88609018
H     -0.23243272     2.00234860    -0.94123768
H      1.75227451     0.68287211    -0.85360570
H     -0.89711287    -0.78609740     2.01143894
H     -0.97320111    -0.74128127    -1.97824494
H      0.66070430    -2.89602913    -1.41393012
H      0.71885414    -2.91891327     1.33925044
      16
Molecule      19563 -1618.08273909   C1OC11C2CC1C=C2
C      0.04258870     1.48903504     0.00977837
O      1.22038475     0.64626543    -0.00666615
C     -0.03210176     0.03313316     0.00256737
C     -0.60222539    -0.97723922     1.03750656
C     -1.78659315    -1.09960762     0.01399346
C     -0.62301460    -0.96594330    -1.03169300
C      0.20234928    -2.21126282    -0.68072929
C      0.21591296    -2.21847727     0.65645654
H     -0.11342876     2.04356283     0.93415687
H     -0.13191595     2.05361760    -0.90516001
H     -0.75024259    -0.73208539     2.08778857
H     -2.32822279    -2.04671015     0.01425801
H     -2.46951049    -0.24450021     0.02551087
H     -0.79206692    -0.70934914    -2.07605042
H      0.67713362    -2.87972473    -1.38384870
H      0.70476615    -2.89444886     1.34254970
      15
Molecule      19564 -1491.03654448   C1OC11C2NC1C=C2
C      0.05349520     1.48671495     0.00964029
O      1.22042629     0.61939358    -0.00698803
C     -0.04024428     0.03793204     0.00268800
C     -0.62828265    -0.99575417     1.00859686
N     -1.75779664    -1.06552764     0.01418010
C     -0.64878111    -0.98476658    -1.00224693
C      0.22765088    -2.20948804    -0.68161186
C      0.24120506    -2.21686558     0.65679718
H     -0.09390976     2.04106396     0.93458510
H     -0.11266839     2.05111325    -0.90600064
H     -0.86373386    -0.76907712     2.04747747
H     -2.17493034    -1.99808497     0.01334068
H     -0.90534134    -0.74678406    -2.03357343
H      0.74547717    -2.83991184    -1.38957222
H      0.77320609    -2.85498863     1.34712998
      14
Molecule      19565 -1424.81170516   C1OC11C2OC1C=C2
C      0.04913387     1.49894442     0.00970748
O      1.23517670     0.65576209    -0.00705297
C     -0.01396912     0.04818723     0.00247404
C     -0.61369469    -0.99471296     0.98732202
O     -1.70134096    -1.11527285     0.01348700
C     -0.63391193    -0.98401109    -0.98112044
C      0.23174505    -2.21576147    -0.68071239
C      0.24541186    -2.22307054     0.65582266
H     -0.10898155     2.05017078     0.93469355
H     -0.12788014     2.06017132    -0.90579280
H     -0.92827077    -0.78272493     2.00715304
H     -0.96934349    -0.76098776    -1.99191176
H      0.71488183    -2.86263662    -1.39712770
H      0.74303519    -2.87768073     1.35509081
      20
Molecule      19566 -1950.10176420   C1CC11C2CC1CC2
C      0.00346722     1.48820406     0.01025793
C      1.33921456     0.75446764    -0.00700159
C      0.05329824    -0.00209684     0.00162979
C     -0.55370363    -0.97191659     1.03259639
C     -1.72281915    -1.12549317     0.01311745
C     -0.57414083    -0.96067362    -1.02761536
C      0.25200861    -2.24431122    -0.79690839
C      0.26757000    -2.25286934     0.77155170
H     -0.28172006     1.99659786     0.92651077
H     -0.29979285     2.00654265    -0.89454774
H      1.92072390     0.78408861    -0.92366323
H      1.93881053     0.77414842     0.89820326
H     -0.72363400    -0.67929879     2.06990239
H     -2.28207850    -2.06651111     0.01353012
H     -2.40421956    -0.27302558     0.02452799
H     -0.76458363    -0.65677160    -2.05809119
H     -0.23126295    -3.13020683    -1.21948826
H      1.25627339    -2.17117912    -1.22343817
H      1.28010718    -2.18428739     1.17884601
H     -0.20731935    -3.14337522     1.19394414
      18
Molecule      19567 -1757.69857587   C1CC11C2CC1OC2
C      0.01405309     1.49487364     0.01349541
C      1.33711318     0.74017116    -0.01601473
C      0.04354817     0.00464586     0.00685176
C     -0.57103311    -0.98136572     1.02585625
C     -1.75991551    -1.09669094     0.01492194
C     -0.59022043    -0.96804329    -0.99392133
O      0.15490047    -2.18228702    -0.79017166
C      0.21988756    -2.24579378     0.65587550
H     -0.25784351     2.00569637     0.93232273
H     -0.29456019     2.01469446    -0.88856579
H      1.91046647     0.74903642    -0.93747387
H      1.94359592     0.75033756     0.88471500
H     -0.70329220    -0.74566165     2.08129725
H     -2.33083287    -2.02816109    -0.00734386
H     -2.41391037    -0.22456292     0.03579739
H     -0.70451471    -0.77509406    -2.05954576
H      1.26480113    -2.21319541     0.98548214
H     -0.24248347    -3.17419818     1.01123691
      18
Molecule      19568 -1759.62314741   C1CC11C2CCC1O2
C     -0.01353548     1.56197882     0.01101901
C      1.28854627     0.76928703    -0.00644190
C     -0.02451069     0.07134765     0.00251668
C     -0.53912086    -0.98651462     0.98042398
C     -2.07214622    -0.92124723     0.79998088
C     -2.08764968    -0.91224862    -0.76561462
C     -0.55850402    -0.97524872    -0.97711928
O     -0.16468775    -2.00094976    -0.00802407
H     -0.28227463     2.07780898     0.92779962
H     -0.30028714     2.08834577    -0.89424294
H      1.86962534     0.76830905    -0.92317580
H      1.88766318     0.75777736     0.89853360
H     -0.11939848    -1.14843400     1.97356426
H     -2.56142503    -1.80112694     1.22261267
H     -2.51281757    -0.02438517     1.24334728
H     -2.58529459    -1.78727290    -1.18855982
H     -2.53691958    -0.01040410    -1.18982981
H     -0.15855087    -1.12568036    -1.98017464
      17
Molecule      19569 -1634.58184556   C1NC11C2CC1OC2
C      0.03478097     1.49524528    -0.00635330
N      1.27583385     0.67654138     0.04508152
C     -0.01354236     0.02722576     0.01258276
C     -0.58372202    -0.98103041     1.03261349
C     -1.77098358    -1.13151723     0.02604663
C     -0.61843897    -0.95668424    -0.99543249
O      0.17838554    -2.13815269    -0.80262094
C      0.26344225    -2.20296617     0.64645090
H     -0.16613106     2.06976326     0.89418275
H     -0.21126271     2.00904183    -0.93317530
H      1.72243814     0.64077020    -0.86870653
H     -0.71472406    -0.75518542     2.08909989
H     -2.30196697    -2.08526358     0.00017690
H     -2.46100039    -0.28728617     0.05481682
H     -0.74978977    -0.76230086    -2.05904502
H      1.30805700    -2.10994225     0.96278121
H     -0.14548430    -3.15594647     0.99994189
      17
Molecule      19570 -1634.58623812   C1NC11C2CCC1O2
C      0.00048556     1.56774498    -0.00957143
N      1.23270248     0.73333828     0.05486156
C     -0.06431480     0.09883618     0.00842132
C     -0.53908089    -0.98115692     0.98430297
C     -2.07207378    -0.95762096     0.80914707
C     -2.09688040    -0.93736175    -0.75806978
C     -0.56904538    -0.95599525    -0.98056474
O     -0.13568543    -1.97185560    -0.02064623
H     -0.20032903     2.14727890     0.88762978
H     -0.23352861     2.08067478    -0.93993096
H      1.68675376     0.70099136    -0.85513727
H     -0.09853751    -1.13196823     1.96846960
H     -2.53530469    -1.85359672     1.22645388
H     -2.53666852    -0.07714279     1.26086544
H     -2.56987907    -1.82455189    -1.18375485
H     -2.57723745    -0.04765445    -1.17377334
H     -0.17009891    -1.08477460    -1.98766242
      18
Molecule      19571 -1765.44894532   C1OC11C2CC1CC2
C      0.04923981     1.47776802     0.00969778
O      1.22841864     0.64142185    -0.00663541
C     -0.03962961     0.02534062     0.00267092
C     -0.58181089    -0.96485022     1.04163800
C     -1.73609630    -1.17818163     0.01305669
C     -0.60256022    -0.95353014    -1.03598749
C      0.30450943    -2.18083050    -0.79758092
C      0.32018177    -2.18938228     0.77180515
H     -0.10827367     2.03337415     0.93341507
H     -0.12662785     2.04338917    -0.90458093
H     -0.76723887    -0.68223620     2.07734734
H     -2.22994746    -2.15314989     0.01267655
H     -2.47386178    -0.37338793     0.02481003
H     -0.80860567    -0.65966841    -2.06464608
H     -0.12127015    -3.09463939    -1.22089773
H      1.30157257    -2.03870465    -1.22166067
H      1.32553054    -2.05177723     1.17741211
H     -0.09715856    -3.10779601     1.19355799
      16
Molecule      19572 -1571.22786206   C1OC11C2CC1OC2
C      0.04860960     1.48571733     0.01366531
O      1.22285168     0.64333379    -0.01295599
C     -0.04036489     0.03408197    -0.00080943
C     -0.58934325    -0.97167000     1.02953051
C     -1.76956095    -1.14331363     0.01489027
C     -0.61505912    -0.96723877    -1.00831721
O      0.19264519    -2.13485589    -0.79424677
C      0.27475576    -2.18610870     0.65366895
H     -0.10745094     2.03252823     0.94263855
H     -0.12887100     2.05699582    -0.89644996
H     -0.72777518    -0.73855342     2.08339853
H     -2.28261480    -2.10611882    -0.00363044
H     -2.47504324    -0.31146954     0.03430009
H     -0.74280496    -0.78501260    -2.07294118
H      1.31773237    -2.08113240     0.97214206
H     -0.12533366    -3.13935141     1.01627607
      16
Molecule      19573 -1571.06345458   C1OC11C2CCC1O2
C      0.02493534     1.56260712     0.01060585
O      1.17907127     0.69021214    -0.00589021
C     -0.09624201     0.11130994     0.00344946
C     -0.54972351    -0.97105181     0.98843455
C     -2.08154337    -0.97611172     0.80146243
C     -2.09713465    -0.96707652    -0.76742785
C     -0.56933297    -0.95968319    -0.98473436
O     -0.11803373    -1.95477681    -0.00823795
H     -0.11907516     2.11986024     0.93514683
H     -0.13735739     2.13045613    -0.90441049
H     -0.11459739    -1.10680551     1.97739489
H     -2.52795062    -1.87932920     1.22122987
H     -2.56855438    -0.10381322     1.24555926
H     -2.55189372    -1.86545446    -1.18861391
H     -2.59278105    -0.08978109    -1.19168434
H     -0.15396112    -1.08398291    -1.98364484
      16
Molecule      19574 -1641.97139706   O=C1C2CC1C1CC21
O      0.00563111    -0.01086955     0.15788969
C     -0.01352546     1.17338631     0.00034499
C     -1.08423042     2.27761426     0.01585975
C     -0.02694854     2.99009955     0.94813797
C      1.02499809     2.30796686    -0.01244980
C      0.70345383     3.01737565    -1.34147586
C     -0.06142163     2.26019940    -2.40276957
C     -0.81900386     2.99547058    -1.32103888
H     -2.11143319     2.08840743     0.31991850
H     -0.04289126     4.08163609     0.93062568
H     -0.00772838     2.60974989     1.97244765
H      2.06500753     2.14850803     0.26386464
H      1.26824466     3.90259788    -1.60860496
H     -0.08115193     2.71005874    -3.39029367
H     -0.04596776     1.17454448    -2.41530182
H     -1.41598812     3.86397829    -1.57257254
      15
Molecule      19575 -1516.77698290   O=C1C2CC1C1NC21
O      0.00542427     0.00131663     0.13204544
C     -0.01412217     1.17878530    -0.04649588
C     -1.08798007     2.28978846     0.00931192
C     -0.02690399     2.97259188     0.95948772
C      1.02799137     2.32064380    -0.01883343
C      0.68474356     3.05671260    -1.32275073
N     -0.05921694     2.21834852    -2.29467192
C     -0.80111737     3.03507816    -1.30296213
H     -2.11655217     2.10001633     0.30679855
H     -0.04254187     4.06419341     0.98065271
H     -0.00745070     2.55998337     1.97021713
H      2.06920379     2.16105382     0.25112898
H      1.27195775     3.90046270    -1.66484051
H     -0.07809969     2.68669936    -3.19898830
H     -1.42154322     3.86124675    -1.62896401
      14
Molecule      19576 -1453.63823515   O=C1C2CC1C1OC21
O      0.00489945    -0.00119249     0.08420649
C     -0.01418281     1.18087447    -0.04973213
C     -1.08813264     2.29163720     0.01949289
C     -0.02664761     2.97755157     0.96603983
C      1.02835722     2.32255141    -0.00920891
C      0.67533281     3.05899158    -1.31507806
O     -0.06010120     2.26800773    -2.26588399
C     -0.79230553     3.03753905    -1.29518772
H     -2.11874595     2.10729847     0.31188993
H     -0.04237241     4.06940181     0.98247965
H     -0.00697417     2.57203973     1.97975213
H      2.07146267     2.16850233     0.25506445
H      1.29325817     3.85165530    -1.72165238
H     -1.44391877     3.81164688    -1.68455611
      15
Molecule      19577 -1513.83082595   O=C1C2CC1N1CC21
O      0.00910833    -0.02827338     0.19740139
C     -0.00850961     1.15261212     0.01863223
C     -1.08096951     2.25827561    -0.00479798
C     -0.04372470     2.97703841     0.95142089
C      1.01043522     2.30754426     0.00627390
N      0.75396570     3.05690254    -1.26335422
C      0.08897480     2.26722604    -2.32411869
C     -0.74206806     2.97426031    -1.31486266
H     -2.12074840     2.08288180     0.25869693
H     -0.05042276     4.06790369     0.92555620
H     -0.03856925     2.59509481     1.97403122
H      2.06420844     2.19979995     0.25134977
H      0.19384130     2.70449117    -3.31274294
H      0.15180176     1.18207931    -2.30363361
H     -1.27745510     3.88368526    -1.57334179
      15
Molecule      19578 -1513.64382812   O=C1C2NC1C1CC21
O      0.00441393    -0.02002651     0.05907455
C     -0.01363712     1.16719334    -0.00229893
C     -1.05300760     2.31228659     0.02881669
N     -0.02690902     2.93823926     0.94524529
C      0.99250109     2.34199737     0.00193517
C      0.70321195     3.00796656    -1.36552391
C     -0.06049958     2.21963492    -2.40521187
C     -0.81920896     2.98584988    -1.34551850
H     -2.06984187     2.20076275     0.40002865
H     -0.04255492     3.95755033     0.88127856
H      2.02154693     2.26018991     0.34626038
H      1.28049862     3.87697091    -1.65965534
H     -0.07972611     2.63660122    -3.40746346
H     -0.04448977     1.13473432    -2.38628847
H     -1.42901805     3.83760851    -1.62405349
      14
Molecule      19579 -1387.82880710   O=C1C2NC1C1NC21
O      0.00446236    -0.01224070     0.04747950
C     -0.01419338     1.16776121    -0.05321568
C     -1.05722201     2.32207711     0.02232837
N     -0.02665764     2.91482747     0.95315443
C      0.99610493     2.35224180    -0.00460726
C      0.68462143     3.04866366    -1.34821355
N     -0.05838090     2.17745913    -2.29080235
C     -0.80167070     3.02683031    -1.32871533
H     -2.07433299     2.20934475     0.39145052
H     -0.04191150     3.93579428     0.93368553
H      2.02541889     2.26957353     0.33766957
H      1.28178267     3.87354009    -1.71883883
H     -0.07679656     2.60564872    -3.21509568
H     -1.43231475     3.83367040    -1.68323337
      13
Molecule      19580 -1324.03995953   O=C1C2NC1C1OC21
O      0.00391844    -0.00821594     0.00361178
C     -0.01433039     1.17321295    -0.05912266
C     -1.05798167     2.32831094     0.03176572
N     -0.02654474     2.91911925     0.96026382
C      0.99686780     2.35860314     0.00450608
C      0.67571776     3.04902053    -1.34304991
O     -0.05887654     2.21465717    -2.25996560
C     -0.79317343     3.02736230    -1.32356602
H     -2.07647223     2.22018924     0.39785087
H     -0.04167024     3.94047302     0.95505871
H      2.02745369     2.28068947     0.34340704
H      1.30054693     3.81713416    -1.78570775
H     -1.45189086     3.77655124    -1.74919914
      14
Molecule      19581 -1449.83803781   O=C1C2OC1C1CC21
O      0.00646022    -0.04216740     0.17636890
C     -0.01334696     1.13144757    -0.01825306
C     -1.03776479     2.29198364    -0.00485316
O     -0.02816765     2.91552434     0.87194373
C      0.97643008     2.32167172    -0.03082014
C      0.70414648     3.01813171    -1.36941280
C     -0.06060953     2.24214843    -2.41507409
C     -0.82072405     2.99564207    -1.34976352
H     -2.03104612     2.23682107     0.43430055
H      1.98189497     2.29597460     0.38256406
H      1.27181445     3.89928039    -1.64008205
H     -0.07974490     2.66872113    -3.41245284
H     -0.04447445     1.15680132    -2.40525523
H     -1.42091277     3.85956498    -1.60538500
      13
Molecule      19582 -1323.71867469   O=C1C2OC1C1NC21
O      0.00575636    -0.03622738     0.11014962
C     -0.01406401     1.13401816    -0.07714426
C     -1.03985614     2.30618305     0.00161448
O     -0.02801877     2.90284200     0.88479881
C      0.97808960     2.33620956    -0.02432434
C      0.68468916     3.05864407    -1.34698212
N     -0.05833385     2.19464609    -2.29332626
C     -0.80216305     3.03652114    -1.32786933
H     -2.03300574     2.24865437     0.44025170
H      1.98345506     2.30841812     0.38862379
H      1.27701318     3.89314423    -1.69986696
H     -0.07662704     2.62829320    -3.21440393
H     -1.42792170     3.85289739    -1.66509606
      12
Molecule      19583 -1259.31675037   O=C1C2OC1C1OC21
O      0.00532820    -0.03588037     0.06376670
C     -0.01415697     1.13865440    -0.08329784
C     -1.03996590     2.31211398     0.01384442
O     -0.02805152     2.90916196     0.89337691
C      0.97823107     2.34233221    -0.01222168
C      0.67552571     3.06137273    -1.33955931
O     -0.05869414     2.23524209    -2.26126989
C     -0.79330180     3.03936564    -1.32059795
H     -2.03470927     2.25861697     0.44888520
H      1.98503240     2.31880668     0.39696582
H      1.29717357     3.83932882    -1.76606158
H     -1.44877190     3.79818724    -1.73061592
      20
Molecule      19584 -1939.97438888   CC1C2CC1C1CC21
C     -0.08659327     1.59769724     0.01340992
C     -0.01091856     0.07326839     0.01240495
C      1.06507325    -0.59344773    -0.89894091
C      2.08664368    -0.28434452     0.25253092
C      0.82981909    -0.60646330     1.13664320
C      0.69522204    -2.11757164     0.84637695
C     -0.39869805    -2.64626474    -0.04980931
C      0.87002485    -2.10790026    -0.66611570
H      0.88159689     2.09082871     0.12755424
H     -0.52868194     1.95506055    -0.92353220
H     -0.72983831     1.94396086     0.83032770
H     -1.03107900    -0.29597223    -0.10783855
H      1.22645531    -0.25959919    -1.92524857
H      2.94387009    -0.95671547     0.34729416
H      2.42312819     0.75232652     0.29806334
H      0.75237256    -0.28581687     2.17683383
H      1.23537088    -2.80844269     1.48422058
H     -0.48732745    -3.72884219    -0.06697410
H     -1.35411867    -2.14733158    -0.15704272
H      1.54242598    -2.79145512    -1.17261124
      18
Molecule      19585 -1754.63068207   CC1C2CC1C1OC21
C     -0.14356200     1.54794817     0.00569832
C     -0.00965722     0.03051828     0.01395347
C      1.09088359    -0.59891908    -0.89802144
C      2.10759326    -0.27289082     0.25315917
C      0.85884933    -0.60828798     1.14387106
C      0.74847833    -2.11959613     0.82653974
O     -0.33276743    -2.51355937    -0.03444037
C      0.91368442    -2.11292883    -0.62724577
H      0.80567248     2.07900850     0.11630189
H     -0.59967910     1.88178567    -0.93295085
H     -0.79946729     1.87368277     0.82070488
H     -0.99555758    -0.41980787    -0.10015084
H      1.24744438    -0.27804329    -1.92818920
H      2.98083750    -0.92565323     0.34939909
H      2.42361001     0.77005892     0.29385122
H      0.77994884    -0.29691968     2.18576455
H      1.12394541    -2.88141011     1.50138069
H      1.43179239    -2.86897674    -1.20750735
      19
Molecule      19586 -1813.28085459   CC1C2CC1N1CC21
C     -0.06732809     1.62731021     0.02793117
C     -0.01289386     0.10167589     0.01831949
C      0.69031944    -0.59601522    -1.18589354
C      2.04358485    -0.27073810    -0.45326710
C      1.15689399    -0.58372698     0.78965513
N      1.02377967    -2.07135565     0.61281873
C     -0.30722007    -2.57954726     0.23487404
C      0.61036266    -2.08820195    -0.82525946
H      0.88510584     2.10939763    -0.20297858
H     -0.80228183     1.98461063    -0.70201496
H     -0.38643707     1.98614993     1.01294113
H     -1.01923135    -0.24962956     0.25238867
H      0.49524127    -0.31219116    -2.22052157
H      2.88082192    -0.95109654    -0.62368340
H      2.36997990     0.76454203    -0.53934649
H      1.43329195    -0.30947564     1.80809222
H     -0.38741523    -3.65603063     0.36438878
H     -1.21231142    -2.04739213     0.50186416
H      1.11558122    -2.79819869    -1.47600879
      18
Molecule      19587 -1751.72217568   CC1C2OC1C1CC21
C     -0.01831492     1.58984121     0.01836818
C     -0.05819808     0.06765783    -0.00330836
C      1.12210277    -0.61186676    -0.74634160
O      1.95578290    -0.31209810     0.43299662
C      0.70763474    -0.62804446     1.15274449
C      0.58929156    -2.14488362     0.89808889
C     -0.40894130    -2.67022282    -0.10317753
C      0.91380895    -2.13221634    -0.58884039
H      0.98808528     1.94918951     0.24101376
H     -0.32851899     1.99870660    -0.94959225
H     -0.70494186     1.98399982     0.77568516
H     -1.06990498    -0.27477264    -0.22702799
H      1.53575291    -0.23522587    -1.68230941
H      0.69239743    -0.26813667     2.18193583
H      1.07379395    -2.82267417     1.59022502
H     -0.50491365    -3.75212442    -0.13334329
H     -1.34274114    -2.15931165    -0.30262153
H      1.64501614    -2.80038476    -1.02711203
      17
Molecule      19588 -1627.00404121   CC1C2OC1C1NC21
C     -0.06801289     1.55097583     0.00683771
C     -0.05915323     0.02989512    -0.00311156
C      1.14361166    -0.61533723    -0.74298024
O      1.97362320    -0.30808304     0.43596671
C      0.73021809    -0.63018747     1.15945336
C      0.63555387    -2.15023406     0.88811834
N     -0.40117706    -2.54229418    -0.09750993
C      0.94980902    -2.13894500    -0.55808714
H      0.92502583     1.94978949     0.22572114
H     -0.39279307     1.94114946    -0.96398941
H     -0.76761679     1.92768243     0.76107239
H     -1.04244961    -0.38486950    -0.22001699
H      1.55485120    -0.24165549    -1.68069694
H      0.71403575    -0.27185950     2.18872875
H      1.03230558    -2.87394755     1.58939785
H     -0.45532833    -3.55991604    -0.11722048
H      1.60414079    -2.85340553    -1.04219679
      16
Molecule      19589 -1563.81258266   CC1C2OC1C1OC21
C     -0.08298063     1.54140251     0.00337607
C     -0.05594746     0.02118236    -0.00173747
C      1.15295129    -0.61380897    -0.74154257
O      1.98250059    -0.30610065     0.43650511
C      0.74140744    -0.62752824     1.16246139
C      0.64710282    -2.15095212     0.88235354
O     -0.34587191    -2.53448863    -0.08281698
C      0.95591980    -2.14065670    -0.54638477
H      0.90558351     1.95253112     0.21995992
H     -0.41308900     1.92427140    -0.96835190
H     -0.78597968     1.91183483     0.75729173
H     -1.03390765    -0.40806827    -0.21621365
H      1.56232270    -0.24410727    -1.68144441
H      0.72497959    -0.27201853     2.19252091
H      0.95504740    -2.90588373     1.59653553
H      1.53355973    -2.88660067    -1.07996388
      18
Molecule      19590 -1684.01704153   CN1C2CC1C1NC21
C     -0.02220044     1.54564623    -0.09067926
N     -0.04503891     0.09122219     0.04649425
C     -1.18796251    -0.70694276     0.53974338
C     -0.16395782    -1.88976590     0.59075217
C      0.75060181    -0.69256140     1.01566545
C      0.13882339    -0.39688757     2.41874258
N     -0.64889209     0.85585619     2.48330980
C     -1.29962652    -0.40752817     2.06560027
H      0.71400478     2.00430908     0.57417080
H      0.22972490     1.80783853    -1.12757532
H     -0.98845612     1.99191211     0.15746736
H     -2.09875035    -0.72995179    -0.05999226
H     -0.33857547    -2.67938493     1.32588850
H      0.08072846    -2.28666461    -0.39394215
H      1.83579146    -0.70075547     0.90592128
H      0.54202039    -0.83995779     3.32239791
H     -0.88938590     1.03010514     3.45762428
H     -2.06921449    -0.85925538     2.68134968
      17
Molecule      19591 -1622.54621394   CN1C2CC1C1OC21
C     -0.03595736     1.54409474    -0.04102951
N     -0.04519799     0.08295627     0.03999954
C     -1.18590138    -0.71648776     0.53630218
C     -0.16417697    -1.90075584     0.59212317
C      0.75522540    -0.70286113     1.00355928
C      0.14106224    -0.39295400     2.40643501
O     -0.63356307     0.81216608     2.46299954
C     -1.28153634    -0.40294338     2.06399617
H      0.70144287     1.98403417     0.63582216
H      0.20870878     1.84890026    -1.06686396
H     -1.00626399     1.97208277     0.22498476
H     -2.10104164    -0.74050917    -0.05600398
H     -0.33725567    -2.68422448     1.33399305
H      0.07496658    -2.30901849    -0.38945382
H      1.83988187    -0.71284282     0.89262678
H      0.56882876    -0.74521626     3.33933795
H     -2.08223854    -0.76382842     2.70119177
      18
Molecule      19592 -1752.96589945   OC1C2CC1C1CC21
O      0.14405857     1.45542126    -0.10417202
C      0.08001046     0.04914899    -0.05395646
C      0.19806032    -0.61519388     1.35265962
C     -1.32462687    -0.25697699     1.51947885
C     -1.34084467    -0.59401574    -0.01703226
C     -1.05907318    -2.10698882     0.04603493
C      0.29318398    -2.66230805    -0.33538999
C      0.07955157    -2.12265811     1.05945929
H     -0.44272201     1.82787707     0.56081092
H      0.76876791    -0.27281704    -0.83278061
H      0.95767039    -0.28975076     2.06420492
H     -1.91855772    -0.89710399     2.17688656
H     -1.53059061     0.78954592     1.76707086
H     -2.13051409    -0.24725325    -0.68441209
H     -1.90490658    -2.78171361     0.11804996
H      0.33505556    -3.74569774    -0.39918530
H      0.94043076    -2.17732425    -1.05510101
H      0.09565356    -2.80924526     1.89863307
      17
Molecule      19593 -1630.05812980   OC1C2CC1C1NC21
O     -0.04747988     1.42817564    -0.04433980
C      0.04884286     0.01700414    -0.03640565
C      0.14407842    -0.62464500     1.38844960
C     -1.37921589    -0.26003766     1.51717766
C     -1.36465316    -0.62028465    -0.01379207
C     -1.05599358    -2.12671827     0.07724417
N      0.32039418    -2.52671918    -0.31578410
C      0.02852167    -2.12986471     1.08713747
H      0.84150767     1.77874373     0.06673783
H      0.74931936    -0.33910494    -0.79178496
H      0.89007019    -0.29668085     2.11372085
H     -1.99054319    -0.88442733     2.17483252
H     -1.55260615     0.79844119     1.70385866
H     -2.13914460    -0.28599983    -0.70344098
H     -1.85624020    -2.85726635     0.05073522
H      0.35442386    -3.54369124    -0.35577830
H      0.10981652    -2.86412991     1.88068304
      16
Molecule      19594 -1568.10035486   OC1C2CC1C1OC21
O     -0.03488879     1.41751538    -0.05578193
C      0.04804427     0.00823263    -0.03264316
C      0.13856195    -0.62310432     1.39751339
C     -1.38433256    -0.25571104     1.52369548
C     -1.37068782    -0.61717257    -0.00697504
C     -1.05818312    -2.12476322     0.09255867
O      0.27719427    -2.52141070    -0.26947637
C      0.01315289    -2.12859766     1.09101495
H      0.85610067     1.76388118     0.05306447
H      0.74534352    -0.36499728    -0.78377309
H      0.88494543    -0.30032518     2.12406632
H     -1.99786034    -0.87696117     2.18226872
H     -1.55652214     0.80332478     1.71006837
H     -2.14501303    -0.28629469    -0.69785839
H     -1.82650491    -2.88309335    -0.01194935
H      0.16931713    -2.89220656     1.84558738
      17
Molecule      19595 -1626.47756077   OC1C2CC1N1CC21
O     -0.09655404     1.49778662     0.00657832
C      0.04404383     0.09068807     0.04237060
C     -1.32992276    -0.60614867    -0.11562614
C     -1.20471964    -0.24358788    -1.64326208
C      0.28908897    -0.58161224    -1.34846874
N      0.18594613    -2.06411731    -1.16697571
C      0.38418503    -2.57906640     0.20331954
C     -0.96061711    -2.09135994    -0.20284164
H      0.77630177     1.87577809    -0.14075591
H      0.67801226    -0.19083895     0.88682921
H     -2.18536495    -0.31862796     0.49435929
H     -1.71021142    -0.89726081    -2.35656371
H     -1.38693692     0.80805757    -1.85183951
H      1.11207208    -0.29095532    -2.00290448
H      0.53945434    -3.65491539     0.21746570
H      0.99356425    -2.04978216     0.92525307
H     -1.75721492    -2.80407982    -0.40194941
      16
Molecule      19596 -1506.92445673   OC1C2NC1C1NC21
O      0.13175913     1.40203158    -0.09038085
C      0.10091075     0.00577774    -0.08005780
C      0.17116343    -0.64164189     1.34129241
N     -1.26999000    -0.18630931     1.46084193
C     -1.32979068    -0.61833262     0.00883429
C     -1.06658620    -2.13769279     0.08088876
N      0.29303626    -2.55808745    -0.34132335
C      0.04208057    -2.15491011     1.06510292
H     -0.48146981     1.67890294     0.60522913
H      0.77547022    -0.36048982    -0.84632751
H      0.86976809    -0.30003802     2.10521663
H     -1.82683532    -0.78067087     2.07770585
H     -2.16498718    -0.25290957    -0.58885689
H     -1.88196578    -2.85247090     0.06741956
H      0.31790638    -3.57583853    -0.38714015
H      0.13954613    -2.88386393     1.86200949
      15
Molecule      19597 -1443.89991570   OC1C2NC1C1OC21
O      0.15046939     1.38379152    -0.10875287
C      0.09872591    -0.00901634    -0.07915395
C      0.16429378    -0.64338331     1.34964520
N     -1.27295062    -0.17889257     1.46739863
C     -1.34020767    -0.61578204     0.01829505
C     -1.07514039    -2.13739744     0.09778391
O      0.24366749    -2.55703811    -0.29577630
C      0.02191267    -2.15752487     1.06857509
H     -0.45629963     1.68317806     0.58314488
H      0.76650421    -0.39598214    -0.84180436
H      0.86648173    -0.30785640     2.11244450
H     -1.83655433    -0.75828555     2.09229211
H     -2.17557411    -0.25204093    -0.57950392
H     -1.86087224    -2.88034081     0.00670080
H      0.19244679    -2.91801131     1.82370016
      16
Molecule      19598 -1566.42302205   OC1C2OC1C1CC21
O      0.08526025     1.45246499    -0.04140428
C      0.11212180     0.05505835    -0.09273020
C      0.17930492    -0.63207023     1.29967319
O     -1.25067051    -0.25627269     1.43948583
C     -1.28843883    -0.61248185    -0.00179586
C     -1.05185511    -2.12675888     0.03810324
C      0.29929270    -2.67951923    -0.34497477
C      0.08878902    -2.14198270     1.04952682
H     -0.53840105     1.67054161     0.66522022
H      0.80979063    -0.21508238    -0.88359845
H      0.80810080    -0.25917508     2.10790131
H     -2.16037781    -0.21955655    -0.52428965
H     -1.90656730    -2.78715798     0.11834299
H      0.34956027    -3.76189536    -0.41795751
H      0.94002279    -2.17943010    -1.06003797
H      0.10144414    -2.81395681     1.89887302
      15
Molecule      19599 -1441.30453654   OC1C2OC1C1NC21
O      0.13239925     1.40414871    -0.08893797
C      0.12031384     0.00689243    -0.10102880
C      0.16699567    -0.64064898     1.31442747
O     -1.25708883    -0.24764508     1.44566009
C     -1.30232335    -0.61665116     0.00987576
C     -1.07081265    -2.13446475     0.08402896
N      0.28666611    -2.56081820    -0.33562099
C      0.03828432    -2.15257854     1.06875751
H     -0.48292494     1.66790224     0.60895495
H      0.80077683    -0.33814107    -0.87378234
H      0.79901278    -0.27082488     2.12099352
H     -2.17105847    -0.22231816    -0.51601894
H     -1.89492691    -2.83717674     0.08523328
H      0.30636908    -3.57861498    -0.37653135
H      0.12167527    -2.87011251     1.87570292
      14
Molecule      19600 -1377.73406227   OC1C2OC1C1OC21
O      0.15188251     1.38742227    -0.10811155
C      0.11752688    -0.00718286    -0.09975527
C      0.15896140    -0.64080170     1.32353759
O     -1.26126194    -0.24043509     1.45393545
C     -1.31361466    -0.61232973     0.02100656
C     -1.07995801    -2.13396454     0.10184772
O      0.23713680    -2.55528020    -0.29067425
C      0.01726059    -2.15517987     1.07236868
H     -0.45647634     1.67606432     0.58597527
H      0.79110667    -0.37380249    -0.86928516
H      0.79505598    -0.27682771     2.12915552
H     -2.18265550    -0.21925510    -0.50470639
H     -1.87323061    -2.86801639     0.02087554
H      0.17834891    -2.90768162     1.83556067
      15
Molecule      19601 -1512.29342775   CC1C2C3C(N13)C2=O
C      0.04332039     1.57946548    -0.06937938
C      0.06605489     0.06456470    -0.08852594
C      0.70107843    -0.70675819    -1.26311104
C      1.25598950    -1.67991317    -0.15118689
C      2.35406154    -0.67994582     0.12300841
N      1.04055450    -0.63285975     0.85228171
C      2.14589798    -0.15639672    -1.26841205
O      2.86876211     0.28485354    -2.11533979
H      1.02141253     2.00697308    -0.30949007
H     -0.67797602     1.95640744    -0.80212844
H     -0.25562054     1.94055513     0.91933515
H     -0.91727749    -0.34176994     0.16613052
H      0.19270533    -0.94226237    -2.19424261
H      1.23803125    -2.74835762     0.00945040
H      3.25267170    -0.77961105     0.71538533
      15
Molecule      19602 -1517.58772514   CC1C2C3C1C(=O)N23
C     -0.20396382     1.43284683     0.06155951
C      0.07722168    -0.06386840     0.04820003
C      0.93452552    -0.51254229    -1.14596730
C      2.18228223    -0.41176904    -0.38249608
C      1.29908553    -0.50629044     0.92248270
C      1.34926643    -1.99542133     0.61933806
O      1.32707787    -3.01241943     1.23517654
N      1.66711505    -1.78805815    -0.79623442
H      0.71454729     2.01139200    -0.08358864
H     -0.90312787     1.70343457    -0.73714529
H     -0.65099679     1.73678351     1.01309002
H     -0.84457036    -0.63098597     0.22488560
H      0.75320653    -0.36276822    -2.20311483
H      3.19843408    -0.11031632    -0.58613019
H      1.48150570    -0.09545721     1.91168560
      16
Molecule      19603 -1639.74060090   CC1C2C3C2C(=O)C13
C      0.07947151     1.59148980     0.05703481
C      0.09387583     0.07075337     0.00321127
C      0.80050135    -0.67508704    -1.14207626
C      1.27542917    -1.75580644    -0.23290362
C      2.30044288    -0.75101694    -0.80933349
C      2.45488132    -0.21114821     0.57723538
O      3.37648545     0.21971060     1.21233968
C      1.04792062    -0.72651706     0.94877197
H      1.08607037     2.00861593    -0.04686919
H     -0.54089426     2.00344322    -0.74609706
H     -0.33132338     1.94434686     1.00905819
H     -0.92108749    -0.32967163     0.10028219
H      0.48947642    -0.76219177    -2.17630481
H      1.30457270    -2.83294288    -0.27743680
H      3.05098497    -0.92516568    -1.56775715
H      0.79161645    -0.94834235     1.98121722
      15
Molecule      19604 -1513.62186529   CC1C2C3C2C(=O)N13
C      0.12469723     1.57686043     0.09691020
C      0.08009130     0.06733883    -0.03337801
C      0.77144398    -0.68016361    -1.18011790
C      1.18291001    -1.72991098    -0.22433415
C      2.26563577    -0.80286560    -0.76660627
C      2.31030268    -0.22175270     0.60237159
O      3.10450452     0.32079343     1.30231603
N      0.94982230    -0.74744914     0.93491369
H      1.13053211     1.97677609    -0.05742790
H     -0.54202341     2.03428584    -0.64118050
H     -0.21167801     1.87945345     1.09341458
H     -0.94505215    -0.29770293     0.08040400
H      0.49120711    -0.78160025    -2.22263687
H      1.14524042    -2.80573427    -0.15598503
H      3.05024421    -1.00021341    -1.48415440
      15
Molecule      19605 -1518.03451188   CC1C2C3N2C1C3=O
C      0.04687416     1.60694169     0.07772689
C      0.11392320     0.08913374    -0.00386265
C      0.86306276    -0.63556818    -1.12189815
C      2.32287781    -0.74940990    -0.78371594
N      1.29385207    -1.75106091    -0.24473223
C      1.07003159    -0.71054037     0.91516763
C      2.47452611    -0.19210006     0.59316129
O      3.38131169     0.25162265     1.23689922
H      1.04042841     2.06065425     0.01424668
H     -0.56291938     2.01122426    -0.73681374
H     -0.40735126     1.92490606     1.02187049
H     -0.88780054    -0.34869891     0.06316448
H      0.53304360    -0.82113068    -2.13917415
H      3.07712939    -1.02921087    -1.50768161
H      0.79921863    -1.04359712     1.91390868
      15
Molecule      19606 -1506.89810133   CN1C2C3C2C(=O)C13
C      0.00902629     1.53225033     0.03605997
N      0.06829818     0.07521158    -0.01128658
C      0.77321801    -0.56232693    -1.12617955
C      1.34416292    -1.62390843    -0.27259764
C      2.29835331    -0.54233269    -0.86687101
C      2.44509896    -0.02562055     0.52847445
O      3.35795421     0.40503629     1.17564812
C      1.04311255    -0.60359710     0.88843341
H      0.98627158     2.02718836    -0.08642727
H     -0.65965918     1.88661004    -0.75460857
H     -0.41266881     1.84025381     0.99779642
H      0.38084748    -0.60797323    -2.13527347
H      1.41273904    -2.69831281    -0.31977294
H      3.04276490    -0.66114963    -1.64121042
H      0.74882170    -0.80475367     1.91598596
      13
Molecule      19607 -1329.15541673   OC1C2C3C1C(=O)N23
O      0.06742370     1.30180940     0.14803479
C      0.05107998    -0.08480702    -0.07323232
C     -1.40701635    -0.53037480    -0.20405574
C     -1.37991966    -0.40632716    -1.66330498
C      0.19111991    -0.50627930    -1.57958470
C     -0.08638231    -1.99582720    -1.47351112
O      0.46576323    -3.01229944    -1.74748336
N     -1.47041053    -1.79169717    -1.03400981
H      0.98412378     1.59191940     0.19241382
H      0.69455390    -0.62015057     0.63874827
H     -2.21383710    -0.38134357     0.50146245
H     -2.07438859    -0.08453708    -2.42370429
H      0.95227893    -0.07820938    -2.22588230
      14
Molecule      19608 -1454.25319443   OC1C2C3C2C(=O)C13
O     -0.08976346     1.47122464    -0.16988013
C     -0.01609454     0.07249295    -0.10344289
C     -1.35169943    -0.65989054    -0.11072560
C     -0.79419290    -1.75557530    -0.96233855
C     -1.81869156    -0.77621234    -1.56796034
C     -0.71232063    -0.22143432    -2.41419767
O     -0.64013926     0.20703662    -3.52924370
C      0.33014012    -0.73216608    -1.39482279
H      0.80276891     1.82938543    -0.21458226
H      0.59546625    -0.27165793     0.74210343
H     -2.07538690    -0.72903115     0.69112417
H     -0.82771033    -2.83183590    -0.91719658
H     -2.85396893    -0.96033711    -1.81865150
H      1.35164298    -0.95316809    -1.69212887
      13
Molecule      19609 -1331.46088651   OC1C2C3N2C1C3=O
O     -0.04237116     1.49206583    -0.15132941
C     -0.02001049     0.09357605    -0.10525053
C     -1.36112856    -0.61216761    -0.16127097
C     -1.80272930    -0.75016721    -1.58668672
N     -0.81720137    -1.74317027    -0.96547537
C      0.29618180    -0.71778680    -1.38777951
C     -0.69700751    -0.19509423    -2.42905265
O     -0.60860925     0.23641329    -3.53990376
H      0.84930763     1.82714431    -0.01282284
H      0.55971810    -0.28954120     0.74435368
H     -2.06244461    -0.77932605     0.64854190
H     -2.81163931    -1.03271442    -1.85778855
H      1.29237657    -1.05983079    -1.65580949
      19
Molecule      19610 -1815.10439711   CC1C2C3C(C)C1N23
C     -0.17885079     1.57792841    -0.33255035
C      0.13105221     0.08566991    -0.29097370
C      0.91459723    -0.64526064    -1.36770611
C      2.35783290    -0.75783307    -0.97479625
C      2.58777831    -0.10573641     0.37776111
C      3.08788434     1.32344088     0.55657400
C      1.14432874    -0.58995020     0.66756093
N      1.34902326    -1.71671375    -0.40719334
H      0.67546369     2.18474526    -0.63555106
H     -0.98790071     1.77298878    -1.04507722
H     -0.51573369     1.93405633     0.64737930
H     -0.80982223    -0.46393178    -0.16246772
H      0.58474185    -0.90141533    -2.36950086
H      3.10670488    -1.09816363    -1.68287865
H      3.24493248    -0.77979588     0.94132545
H      2.60086771     2.03465658    -0.11191657
H      2.93191220     1.66566285     1.58571780
H      4.16416816     1.37156441     0.35757322
H      0.84756337    -0.86331477     1.67954096
      17
Molecule      19611 -1623.92485225   CC1C2C3C(C2O)N13
C      0.00968876     1.58744968    -0.00018839
C      0.08067926     0.07409625    -0.09544709
C      0.71735478    -0.65891766    -1.29225918
C      1.23191609    -1.69090064    -0.20879427
C      2.33636121    -0.72553182     0.05210580
C      2.17100979    -0.10985950    -1.34176084
O      2.99363213    -0.71372486    -2.31585817
N      1.05212769    -0.63666982     0.82249476
H      0.97964642     2.06685182    -0.15318598
H     -0.68819290     1.98409346    -0.74578110
H     -0.35261890     1.88047876     0.99038323
H     -0.90215900    -0.35383577     0.13066010
H      0.18843789    -0.86080766    -2.22254099
H      1.09849861    -2.74797495    -0.02102838
H      3.24311289    -0.84964862     0.63059546
H      2.30927985     0.96550705    -1.47538561
H      2.96750985    -1.66781766    -2.17266661
      17
Molecule      19612 -1632.33975422   CC1C2C3C(O)C1N23
C     -0.10607806     1.61908385     0.01421445
C      0.09479734     0.10910920    -0.01708453
C      0.88019459    -0.59502926    -1.11349118
C      2.31719651    -0.71238442    -0.72102823
C      2.50865796    -0.13429354     0.65677209
O      2.86338959     1.22591504     0.75292330
C      1.06875250    -0.64084256     0.92301472
N      1.30504712    -1.70849896    -0.19869087
H      0.83977946     2.15207577    -0.08017672
H     -0.77107463     1.92846794    -0.79984003
H     -0.57893277     1.92566689     0.95433678
H     -0.87367035    -0.39967547     0.05962856
H      0.56384129    -0.80470561    -2.12989711
H      3.08501302    -1.01113251    -1.42519411
H      3.21416408    -0.76742713     1.21126440
H      3.10389413     1.41668210     1.66484844
H      0.76151209    -0.96550406     1.91619440
      19
Molecule      19613 -1811.75224153   CC1C2C3C1C(C)N23
C     -0.15625408     1.46253340     0.01761738
C      0.04229035    -0.05002052    -0.00066710
C      0.93524221    -0.52074998    -1.15281332
C      2.15704230    -0.42080157    -0.32172221
C      1.19301301    -0.54419830     0.92250993
C      1.27157512    -2.06273952     0.65078545
C      0.09520903    -3.00302579     0.84471371
N      1.69668994    -1.76434921    -0.76510893
H      0.79984416     1.98934010    -0.07421610
H     -0.79704366     1.78716515    -0.80950934
H     -0.63212474     1.78289481     0.95062001
H     -0.92474882    -0.55007327     0.12241293
H      0.81325933    -0.35448101    -2.21584860
H      3.15232381    -0.03124310    -0.48883646
H      1.32282309    -0.11862420     1.91737934
H      2.15735347    -2.47957886     1.14337584
H     -0.80116150    -2.66929549     0.31678161
H      0.35063773    -3.99858109     0.46760098
H     -0.14880083    -3.09719960     1.90883698
      20
Molecule      19614 -1936.66176639   CC1C2C3C2C1C3C
C      0.04186817     1.60134234     0.06158896
C      0.10672914     0.08005065    -0.00799914
C      0.80611123    -0.64063970    -1.16413560
C      2.28458017    -0.82806267    -0.78384216
C      1.22927407    -1.77692610    -0.26728349
C      1.06048251    -0.73934729     0.91803916
C      2.49794565    -0.22584800     0.60721352
C      3.58453508    -0.92692862     1.41573899
H      1.01685742     2.06632420    -0.10688551
H     -0.64237773     1.99140513    -0.70037698
H     -0.32842805     1.93552828     1.03787430
H     -0.90345740    -0.33432661     0.09467868
H      0.49147729    -0.70170763    -2.19921064
H      3.03160745    -1.02258331    -1.54441864
H      1.10037395    -2.84574074    -0.35212335
H      0.77406844    -0.96977994     1.94393910
H      2.64248270     0.85988482     0.66596416
H      3.45589888    -2.01460216     1.39031625
H      4.58133246    -0.69940064     1.02162661
H      3.56145330    -0.60711552     2.46350021
      18
Molecule      19615 -1749.92498857   CC1C2C3C2C1C3O
C      0.01873490     1.59892528     0.00802838
C      0.10645586     0.07726242     0.00179178
C      0.83380318    -0.67860753    -1.11769788
C      2.31302887    -0.79971475    -0.73223632
C      1.28045530    -1.76399899    -0.17291902
C      1.06727868    -0.67951952     0.96740831
C      2.49427597    -0.15226899     0.63987728
O      3.51901106    -0.73918968     1.41468481
H      0.98764323     2.07201408    -0.17378093
H     -0.66699770     1.94728628    -0.77232490
H     -0.36124791     1.96617377     0.96820381
H     -0.89826347    -0.34912572     0.10767437
H      0.52849095    -0.79409772    -2.15105589
H      3.07593939    -0.99307172    -1.47654742
H      1.17628288    -2.83780895    -0.22294084
H      0.79814550    -0.86862853     2.00548152
H      2.66886891     0.92524655     0.70585957
H      3.44855069    -1.69555626     1.30612457
      15
Molecule      19616 -1451.27817204   OC1C2C3C(O)C1N23
O      0.12824518     1.44289467     0.02820192
C     -0.02348735     0.05915348    -0.05147944
C     -1.38701721    -0.61316189    -0.17384498
C     -1.74702761    -0.71583437    -1.61788871
C     -0.63007654    -0.12763806    -2.44132129
O     -0.68368905     1.27430729    -2.66758428
C      0.30265224    -0.70946581    -1.35434180
N     -0.81830035    -1.73708596    -1.00193862
H     -0.25951763     1.80789408    -0.78041033
H      0.52166699    -0.38054689     0.78829815
H     -2.11724485    -0.80742278     0.60330278
H     -2.74290846    -0.98538015    -1.94813613
H     -0.52186257    -0.67494481    -3.38463056
H      0.02558174     1.51773770    -3.27199255
H      1.30676111    -1.05802069    -1.58756106
      16
Molecule      19617 -1564.88813389   OC1C2C3C2C1C3O
O     -0.05108847     1.47152223    -0.15497449
C     -0.02697996     0.06137662    -0.09321736
C     -1.37282951    -0.63792780    -0.12389020
C     -1.76557452    -0.83924278    -1.59038023
C     -0.79260042    -1.78252885    -0.92958733
C      0.32234293    -0.75580465    -1.37048852
C     -0.67082971    -0.21698705    -2.44333336
O     -0.59937592    -0.90398949    -3.67851370
H      0.84694507     1.79646241    -0.03579296
H      0.56111949    -0.29030263     0.76606637
H     -2.11294882    -0.68541961     0.66434712
H     -2.79323088    -1.02540622    -1.87344543
H     -0.80256871    -2.84758680    -0.75995776
H      1.35222716    -0.98554373    -1.64152409
H     -0.68603364     0.87078456    -2.58853168
H      0.17537656    -0.57986959    -4.14852181
      17
Molecule      19618 -1665.69188250   C1CC11C2C3C1CN23
C      0.05899030     1.45007303     0.00528013
C      1.33613348     0.62455716    -0.04585087
C     -0.00158140    -0.04325785    -0.01816660
C     -0.66346659    -0.90773610     1.02812142
C     -1.70257280    -1.35329184     0.06989126
C     -0.69363962    -0.92305755    -1.07142395
C     -0.03519584    -2.29003279    -0.81172413
N     -0.69134856    -2.33894639     0.54066092
H     -0.17939245     1.96311788     0.93187030
H     -0.22934020     1.99450681    -0.88844098
H      1.89650929     0.61845065    -0.97583983
H      1.95368785     0.58658004     0.84582332
H     -0.72253257    -0.76465036     2.09938393
H     -2.77439160    -1.48318576     0.13886398
H     -0.91840280    -0.54247923    -2.06644396
H     -0.44871883    -3.10037438    -1.41743437
H      1.05964133    -2.34144580    -0.80729665
      18
Molecule      19619 -1792.00326352   C1CC11C2C3CC1C23
C     -0.12332393     1.47684879    -0.04233592
C      1.22422849     0.76908592     0.00240088
C     -0.04680573    -0.01684639    -0.00679295
C     -0.47570052    -1.01586825     1.04225643
C     -1.71872206    -1.73608681     0.48369277
C     -2.01309151    -1.13613153    -0.89127681
C     -0.46853525    -1.04983660    -1.06343985
C     -0.33316646    -2.16040842     0.06403917
H     -0.45171940     2.00175376     0.84921112
H     -0.41008388     1.95931119    -0.97202636
H      1.83364417     0.78315969    -0.89619050
H      1.79606472     0.82031700     0.92397044
H     -0.25368619    -1.01436164     2.10211289
H     -2.39828073    -2.25815854     1.14565826
H     -2.45457067    -1.88118230    -1.55936414
H     -2.57556731    -0.19753799    -0.95496096
H     -0.00666961    -1.06261902    -2.04907747
H      0.19653361    -3.09948799     0.12546491
      17
Molecule      19620 -1672.95969717   C1CC11C2C3CC1N23
C     -0.09770870     1.50206907    -0.04441522
C      1.22472044     0.75553002     0.01342347
C     -0.06860287     0.00626570    -0.00410770
C     -0.52698525    -0.98930765     1.02202243
C     -1.72737217    -1.69575215     0.47037068
C     -2.03270305    -1.13800576    -0.90951947
C     -0.49762519    -1.03583233    -1.02986948
N     -0.34895189    -2.14611291     0.07122075
H     -0.42178557     2.03672831     0.84260570
H     -0.36718399     1.98644994    -0.97791663
H      1.84052070     0.74112101    -0.88034044
H      1.78896103     0.78777300     0.94009673
H     -0.23227379    -1.06600084     2.06307902
H     -2.35927015    -2.32077282     1.09209371
H     -2.43485287    -1.91777388    -1.56138004
H     -2.62352135    -0.22161523    -1.00898760
H      0.01751584    -1.14648867    -1.98273824
      17
Molecule      19621 -1661.05898009   C1CC11C2C3CN1C23
C     -0.10616268     1.48649725    -0.04782856
C      1.23598760     0.76445338     0.00129057
C     -0.04175044     0.00055915     0.05532921
C     -0.48428911    -0.99859336     1.08763796
C     -1.73964655    -1.66730688     0.47698347
C     -1.94013039    -0.98630794    -0.86641571
N     -0.42831824    -0.94785192    -1.03795627
C     -0.36326495    -2.06404673     0.03689460
H     -0.41909181     2.05756201     0.82013289
H     -0.40729790     1.91099127    -1.00034259
H      1.80688799     0.71082924    -0.91916765
H      1.83167707     0.84668076     0.90468201
H     -0.25849962    -1.06218655     2.14468869
H     -2.43564075    -2.22445395     1.09211717
H     -2.37109996    -1.65335324    -1.61743501
H     -2.42288607    -0.00436597    -0.91330118
H      0.18342285    -2.99206220    -0.04515753
      16
Molecule      19622 -1597.11011762   C1CC11C2C3OC1C23
C     -0.10670942     1.47663262    -0.03008357
C      1.23885034     0.76485684    -0.01175482
C     -0.03842120    -0.01184669     0.02179394
C     -0.46581786    -1.01860150     1.06633844
C     -1.67182517    -1.72908666     0.41194616
O     -1.93815476    -1.09581678    -0.83899600
C     -0.49002205    -1.04271935    -1.01824224
C     -0.29323643    -2.16936243     0.07147507
H     -0.41087970     2.00885900     0.86546303
H     -0.42463515     1.94597034    -0.95558502
H      1.82403312     0.76137892    -0.92661024
H      1.83580132     0.82128867     0.89293038
H     -0.28404390    -1.01831387     2.13355862
H     -2.48445843    -2.19975205     0.94937469
H     -0.17619846    -1.02580790    -2.06025619
H      0.24130454    -3.10776552     0.11145136
      17
Molecule      19623 -1667.85365262   C1CC11C2CC3C2N13
C     -0.11370033     1.47283041     0.05722526
C      1.23214766     0.75911613    -0.02365473
C     -0.03363127    -0.01551627     0.08796673
C     -0.44426859    -1.04647250     1.12781281
C     -1.98868981    -1.08403539     0.94052627
C     -1.68856428    -1.60539470    -0.46493352
C     -0.33937196    -2.07059878    -0.07255877
N     -0.45704184    -0.91651888    -1.01186577
H     -0.36138374     2.00120512     0.97271942
H     -0.48820526     1.93664670    -0.84904001
H      1.73823073     0.75113782    -0.98298735
H      1.88970942     0.80834707     0.83827278
H      0.01344148    -1.11028407     2.11302156
H     -2.45706545    -1.86352144     1.54721910
H     -2.53122695    -0.13983799     1.05439819
H     -2.36858143    -2.01122626    -1.20220310
H      0.23888205    -2.96282158    -0.27119388
      16
Molecule      19624 -1542.51302875   C1NC11C2C3C1CN23
C      0.06636664     1.44117247    -0.01776152
N      1.27878667     0.58015562    -0.00086597
C     -0.04114131    -0.02757586    -0.01059974
C     -0.65428925    -0.91811957     1.04080649
C     -1.69333770    -1.37519492     0.08231129
C     -0.71125166    -0.91547278    -1.06887661
C     -0.01215856    -2.26536710    -0.82261498
N     -0.65751729    -2.34031609     0.53422520
H     -0.09411513     2.01353623     0.89216914
H     -0.18557082     1.97087039    -0.93352473
H      1.69823308     0.54517960    -0.92793626
H     -0.70470516    -0.78528885     2.11275419
H     -2.76199706    -1.51870161     0.16289494
H     -0.95483226    -0.53313103    -2.05888259
H     -0.40810876    -3.08151162    -1.43172299
H      1.08373014    -2.28903996    -0.82376392
      16
Molecule      19625 -1548.09033292   C1NC11C2C3CC1N23
C     -0.09278503     1.50352840    -0.05433363
N      1.16214208     0.71996305     0.08093874
C     -0.11604539     0.02989450     0.00390938
C     -0.53345495    -0.98621981     1.02723183
C     -1.70762623    -1.72759096     0.46886284
C     -2.03966504    -1.16816860    -0.90603263
C     -0.51020949    -1.01596418    -1.03283385
N     -0.31817911    -2.12749460     0.05996509
H     -0.35220472     2.09823233     0.81735247
H     -0.31044574     1.98056983    -1.00748580
H      1.64743119     0.67724181    -0.81251459
H     -0.22254844    -1.05626351     2.06256971
H     -2.31593523    -2.37964056     1.08604949
H     -2.42092692    -1.95601716    -1.56072497
H     -2.66073154    -0.27109284    -0.99623289
H      0.00780279    -1.09664863    -1.98799741
      15
Molecule      19626 -1472.03555776   C1NC11C2C3OC1C23
C     -0.10289556     1.48187794    -0.04368805
N      1.17892419     0.72541696     0.04810041
C     -0.09107318     0.01402868     0.02302395
C     -0.47338669    -1.00983785     1.06742317
C     -1.64677215    -1.76492048     0.41555201
O     -1.94988353    -1.13495519    -0.83372315
C     -0.50957040    -1.02754174    -1.02463312
C     -0.25573267    -2.14723212     0.06019112
H     -0.34032878     2.07196712     0.83713479
H     -0.36522884     1.95173195    -0.98846217
H      1.62428166     0.69327265    -0.86704908
H     -0.27820334    -1.00288912     2.13113643
H     -2.43558302    -2.27303092     0.95400887
H     -0.19919664    -0.98990369    -2.06809772
H      0.31804730    -3.06188830     0.09391942
      15
Molecule      19627 -1481.14072016   C1OC11C2C3C1CN23
C      0.09991080     1.42834610    -0.00723154
O      1.22312497     0.52470035    -0.06388259
C     -0.08022945    -0.01757486    -0.01541778
C     -0.66764133    -0.91224926     1.04329447
C     -1.69110399    -1.39452216     0.07346117
C     -0.71622789    -0.92159683    -1.07690804
C      0.02078517    -2.24614242    -0.81454253
N     -0.63988309    -2.33172713     0.53807779
H      0.00168664     1.98676922     0.92300303
H     -0.07897885     2.00557992    -0.91351721
H     -0.73096068    -0.77465535     2.11393140
H     -2.75736174    -1.54987685     0.15797634
H     -0.95984247    -0.54845584    -2.06895857
H     -0.34282661    -3.07901592    -1.42039872
H      1.11570049    -2.22823246    -0.80383958
      16
Molecule      19628 -1605.56078763   C1OC11C2C3CC1C23
C     -0.08665093     1.48059797    -0.03721331
O      1.11326791     0.67644071     0.01294458
C     -0.14007710     0.02168556    -0.00418157
C     -0.50500328    -0.99208639     1.05030669
C     -1.68607540    -1.79588298     0.47687791
C     -2.02025876    -1.21140907    -0.89791752
C     -0.48597187    -1.02729396    -1.06998329
C     -0.27700120    -2.12325504     0.06315474
H     -0.29328901     2.05702831     0.86371969
H     -0.24441349     2.01494975    -0.97365225
H     -0.28503895    -0.97008528     2.10918120
H     -2.33122136    -2.36161631     1.13735705
H     -2.41614244    -1.98050719    -1.56680081
H     -2.64281154    -0.31115571    -0.95818976
H     -0.01009060    -0.99459872    -2.04712272
H      0.32238498    -3.01816564     0.13162001
      15
Molecule      19629 -1485.12101272   C1OC11C2C3CC1N23
C     -0.06676883     1.49767087    -0.03498381
O      1.11019323     0.66485678     0.02655648
C     -0.15603858     0.04046522    -0.00023341
C     -0.55444569    -0.97139381     1.03284500
C     -1.70217943    -1.74718279     0.46374921
C     -2.03662294    -1.20583527    -0.91841582
C     -0.51097681    -1.01931334    -1.03557070
N     -0.30220570    -2.11538756     0.07446801
H     -0.27099926     2.07813450     0.86358458
H     -0.20761869     2.03122845    -0.97418467
H     -0.25639618    -1.02496384     2.07286377
H     -2.29956977    -2.40569128     1.08482291
H     -2.39537199    -2.00706652    -1.56925759
H     -2.67842546    -0.32473147    -1.02060817
H      0.02839496    -1.08754846    -1.97744030
      14
Molecule      19630 -1409.33920419   C1OC11C2C3OC1C23
C     -0.07526068     1.48235585    -0.03205987
O      1.12181113     0.66726239    -0.00402242
C     -0.13767249     0.02888133     0.02010895
C     -0.49573210    -0.99283324     1.07149146
C     -1.63440337    -1.79128426     0.41160043
O     -1.95275067    -1.17475357    -0.84048183
C     -0.51553784    -1.02798807    -1.02946088
C     -0.23194151    -2.12934801     0.06688206
H     -0.25357560     2.06696364     0.86910671
H     -0.25843212     2.00503062    -0.96958844
H     -0.31332821    -0.97306913     2.13730196
H     -2.40809761    -2.31995867     0.95239545
H     -0.19282692    -0.98366042    -2.06694069
H      0.37576161    -3.02092101     0.11458910
      13
Molecule      19631 -1363.92320637   C#CC12C3C4C(C13)N24
C      0.02048284    -1.13814044    -0.02006734
C      0.01234766     0.06590376    -0.00137721
C      0.00389360     1.47553568     0.02056362
C      0.08696813     2.48604462     1.15524727
C     -0.82225449     3.41004592     0.31059464
C      0.18370997     3.43332796    -0.78208004
C      1.12008106     2.50971153     0.03281622
N     -0.91334933     2.40106998    -0.80442396
H      0.02520158    -2.19967829    -0.03885117
H      0.21961262     2.31843026     2.21393283
H     -1.64409338     4.07027759     0.55722329
H      0.34743227     4.11639617    -1.60595022
H      2.18940583     2.36353814     0.07381718
      13
Molecule      19632 -1364.35242284   C#CC12C3C4C1N4C23
C     -0.03225327    -1.17911590     0.00210332
C     -0.01802412     0.02566283     0.00804349
C      0.01876719     1.43414498     0.01156767
C     -0.87408826     2.45022495     0.77779407
C      0.30712487     3.44887628     0.77268730
C      1.16129782     2.49218600     0.02586036
N      0.32467107     3.48434075    -0.73369374
C     -0.81872825     2.47473305    -0.71941235
H     -0.04857788    -2.24056241    -0.00248113
H     -1.67721480     2.22973983     1.46561406
H      0.55022038     4.31297586     1.37816385
H      2.23399409     2.41206122    -0.09926190
H     -1.56779682     2.36395942    -1.49279748
      14
Molecule      19633 -1487.92723506   C#CC12C3C4C3C1C24
C      0.05636253    -1.16630113    -0.03767017
C      0.01849936     0.03799451    -0.01240700
C     -0.03834263     1.44680969     0.02993650
C     -0.91700667     2.45457673     0.84396045
C     -0.82618000     3.46142291    -0.29049939
C      0.21327681     3.46991506     0.82090492
C      1.09564297     2.48705806    -0.00301395
C      0.06226603     2.47854374    -1.10783088
H      0.09310937    -2.22674065    -0.06270968
H     -1.69734437     2.29538447     1.57499091
H     -1.52868816     4.22639602    -0.59018606
H      0.45948777     4.24263549     1.53560618
H      2.16033095     2.30212121    -0.04190021
H      0.17356937     2.28574573    -2.16599729
      13
Molecule      19634 -1363.39233335   C#CC12C3C4C3N1C24
C      0.05650964    -1.17026782    -0.02421186
C      0.00788215     0.03247907    -0.02219681
C     -0.09234779     1.44198886    -0.01567874
C     -0.94410190     2.44399079     0.81791781
C     -0.78249439     3.48569446    -0.29626001
C      0.23745374     3.37254759     0.80692180
N      1.09926897     2.39762887     0.00199398
C      0.07565762     2.47385334    -1.09048110
H      0.11160845    -2.23066785    -0.02595432
H     -1.74615374     2.31011452     1.52841300
H     -1.44482405     4.28932000    -0.58196756
H      0.62256828     4.07553944     1.53355453
H      0.33169682     2.35600279    -2.13652253
      12
Molecule      19635 -1279.29414183   N#CC12C3C4C(C13)N24
N      0.04608074    -1.09060131     0.00177338
C      0.02118977     0.06717269     0.00377402
C      0.00382378     1.48330166     0.01930468
C      0.09070311     2.48774699     1.15662838
C     -0.82321709     3.40828580     0.31032681
C      0.18251089     3.43222798    -0.78266665
C      1.12187833     2.51268172     0.03640189
N     -0.91219003     2.39532981    -0.80320609
H      0.22055835     2.31267771     2.21428829
H     -1.64722910     4.06501054     0.55686534
H      0.34521376     4.11240104    -1.60847473
H      2.19028514     2.36032776     0.07449839
      12
Molecule      19636 -1280.48578231   N#CC12C3C4C1N4C23
N     -0.08744330    -1.13258957     0.00455370
C     -0.04998133     0.02562920     0.00925871
C      0.00839483     1.43650908     0.01223173
C     -0.87954869     2.45641452     0.77537954
C      0.31366075     3.44224891     0.77285094
C      1.15983323     2.47811760     0.02584769
N      0.33184045     3.47641576    -0.73416667
C     -0.82335980     2.48160994    -0.71914709
H     -1.68317448     2.23677223     1.46279888
H      0.56325794     4.30293085     1.37938865
H      2.23055167     2.38193515    -0.09860181
H     -1.56887582     2.36793393    -1.49498487
      13
Molecule      19637 -1405.10351527   N#CC12C3C4C3C1C24
N      0.09286090    -1.11719517    -0.07161287
C      0.04103789     0.03999045    -0.03299365
C     -0.03062416     1.45064123     0.02284963
C     -0.91463824     2.44187374     0.84173475
C     -0.82985216     3.45560796    -0.28739513
C      0.20960828     3.46438688     0.82405747
C      1.09912731     2.49414419    -0.00837961
C      0.06778289     2.48538328    -1.11109423
H     -1.69276365     2.26804552     1.57082358
H     -1.53795061     4.21563168    -0.58460152
H      0.45278149     4.23244318     1.54400763
H      2.16347864     2.30869874    -0.04594318
H      0.17786457     2.29182978    -2.16895283
      12
Molecule      19638 -1278.74444353   N#CC12C3C4C3N1C24
N      0.08463080    -1.12315784    -0.04851087
C      0.02972911     0.03296854    -0.03661631
C     -0.08575975     1.44819996    -0.02019806
C     -0.94359306     2.43482342     0.81627386
C     -0.78607402     3.48166113    -0.29378318
C      0.23436243     3.36933126     0.80951004
N      1.09944419     2.39934097    -0.00303667
C      0.07933196     2.48024632    -1.09401932
H     -1.74411705     2.28815324     1.52518119
H     -1.45261276     4.28198297    -0.57750218
H      0.62017281     4.06878321     1.53839574
H      0.33193342     2.35928767    -2.14009413
      13
Molecule      19639 -1339.62290218   O=CC12C3C4C(C13)N24
O     -0.26460533     0.39790642    -0.68215194
C      0.14794957     1.09228945     0.21961423
C      1.35006775     1.91877914     0.11702269
C      2.70491928     1.62970694    -0.52523539
C      3.30985403     2.55957847     0.55891756
C      2.48798635     3.69331614     0.06216542
C      1.86918716     2.78246268    -1.03027284
N      1.96169121     2.82586584     1.17514889
H     -0.36394100     1.15307843     1.20490181
H      3.02582399     0.72904616    -1.02744862
H      4.22003635     2.52307309     1.14379659
H      2.59404401     4.76608324     0.16100668
H      1.41906469     2.94527646    -1.99839968
      13
Molecule      19640 -1340.50706302   O=CC12C3C4C1N4C23
O     -0.15772746     0.03284799    -0.11003128
C      0.00964742     1.21656531     0.08235382
C      1.29189979     1.89321544     0.01142113
C      1.83855771     3.01859331     0.95397212
C      3.26715727     2.53634842     0.60595766
C      2.74207189     1.48880324    -0.30739865
N      3.05927657     2.86162957    -0.85015827
C      1.64272602     3.29793211    -0.49046236
H     -0.84020142     1.89418802     0.33265468
H      1.36438421     3.41394766     1.84092041
H      4.22327672     2.65354462     1.09965568
H      3.18429022     0.58508974    -0.70489669
H      1.04379315     4.01241217    -1.04053612
      14
Molecule      19641 -1464.74703528   O=CC12C3C4C3C1C24
O     -0.15626523     0.05065756     0.15876118
C      0.02320059     1.22584063    -0.07289820
C      1.30579576     1.90163137    -0.01942404
C      2.75491895     1.47289017     0.30402669
C      3.05579179     2.86828397     0.83190202
C      3.28808893     2.54481904    -0.63566823
C      1.83826443     3.01609150    -0.95699237
C      1.60982876     3.33518743     0.48762112
H     -0.82120094     1.89970566    -0.35466300
H      3.17553447     0.51726239     0.58119585
H      3.75454297     3.18532557     1.59275990
H      4.19918954     2.56623134    -1.21627960
H      1.36132424     3.40239578    -1.84779935
H      0.91785381     4.02186947     0.95652867
      13
Molecule      19642 -1336.81918987   O=CC12C3C4C3N1C24
O     -0.03700144     0.14047409    -0.60475230
C      0.13872880     1.02136748     0.20246111
C      1.27563268     1.95314377     0.15176046
C      1.80484419     3.12650362     1.01159629
C      2.54191166     3.67591198    -0.21859549
C      3.19826924     2.66553320     0.68550751
N      2.70078695     1.49065338    -0.16302855
C      2.02501682     2.47371771    -1.04507030
H     -0.57259762     1.19807406     1.04026242
H      1.41317923     3.65328459     1.86961299
H      2.80341731     4.69446830    -0.46399877
H      4.12278774     2.66419700     1.24710091
H      1.83569456     2.28433804    -2.09457964
      17
Molecule      19643 -1647.73632656   CCC12C3C4C(C13)N24
C     -0.00520437     1.49599601    -0.19619176
C     -0.05756613     0.00450089     0.16096221
C     -1.43131069    -0.56344959     0.05619899
C     -2.32157127    -0.93799546    -1.10681797
C     -3.52717054    -0.46760710    -0.25903494
C     -3.20372287    -1.45902914     0.79918952
C     -1.98517837    -1.96511711    -0.00926442
N     -2.63118079    -0.06811668     0.88359093
H      1.00452561     1.89573191    -0.06476659
H     -0.30526518     1.66169512    -1.23582742
H     -0.68510593     2.06585829     0.44375493
H      0.60678448    -0.57149198    -0.49656388
H      0.31107005    -0.14594455     1.18428491
H     -2.12442199    -0.98863405    -2.16839129
H     -4.43865746     0.07006573    -0.49204349
H     -3.79956335    -1.88693868     1.59672722
H     -1.48956645    -2.92134145    -0.10147398
      17
Molecule      19644 -1645.56075123   CCC12C3C4C1N4C23
C      0.06087046     1.52007289    -0.16461845
C     -0.03402337     0.01236201     0.10953739
C     -1.43715258    -0.50205885     0.09787772
C     -1.96888172    -1.93433359    -0.08084411
C     -3.20832042    -1.56213760     0.76807978
C     -2.70382670    -0.17622896     0.94549499
N     -3.61862192    -0.49224645    -0.20957392
C     -2.37908567    -0.83788724    -1.03438788
H      1.10121887     1.85825066    -0.14215935
H     -0.35753353     1.76764622    -1.14512000
H     -0.49284443     2.09303721     0.58645262
H      0.54425585    -0.53856202    -0.64394986
H      0.43409595    -0.21683310     1.07652192
H     -1.41701587    -2.84976976    -0.24178448
H     -3.93220942    -2.14354206     1.32686693
H     -2.94008050     0.59099183     1.67422039
H     -2.30436079    -0.73579872    -2.11032551
      18
Molecule      19645 -1768.63292837   CCC12C3C4C3C1C24
C      0.06156051     1.50802384     0.20865195
C     -0.04685606     0.01256389    -0.12059259
C     -1.44902700    -0.50448831    -0.07125151
C     -2.73134189    -0.13307311    -0.89249459
C     -3.60258545    -0.49250927     0.30161842
C     -3.24830879    -1.55447542    -0.72868755
C     -1.97561782    -1.92516675     0.08855053
C     -2.33164501    -0.86086694     1.12247062
H      1.09924988     1.85098057     0.15130424
H     -0.52799080     2.10874628    -0.49200727
H     -0.31084110     1.71485854     1.21696489
H      0.37902994    -0.17572454    -1.11602334
H      0.56389579    -0.56712341     0.58452008
H     -2.91080077     0.57882775    -1.68777981
H     -4.57117118    -0.10510006     0.58803971
H     -3.89548394    -2.13088176    -1.37616625
H     -1.42596541    -2.84928153     0.21346028
H     -2.10573010    -0.82693884     2.18050478
      17
Molecule      19646 -1647.40625658   CCC12C3C4C3N1C24
C     -0.01709745     1.54795828    -0.03152864
C     -0.02545092     0.01625755     0.02155719
C     -1.40185017    -0.55911900    -0.06624072
C     -1.93606351    -2.01681018     0.03689456
C     -3.21475100    -1.57717255    -0.68996698
C     -3.10556640    -1.46552465     0.80760743
N     -2.57340177    -0.03638668     0.73418544
C     -2.64673121    -0.14000969    -0.77261244
H      0.99669536     1.93466820     0.10377490
H     -0.38899905     1.91272212    -0.99457482
H     -0.65443320     1.96117075     0.75478378
H      0.58461091    -0.39611987    -0.79341191
H      0.43713090    -0.32650388     0.95716838
H     -1.46045589    -2.98725036     0.05666544
H     -3.87830033    -2.15676699    -1.31531249
H     -3.70204558    -1.86301310     1.61921387
H     -2.87696138     0.71644029    -1.39572928
      15
Molecule      19647 -1450.51323799   COC12C3C4C1N4C23
C      0.03998577     1.33702581    -0.18106688
O     -0.04661955    -0.02934498     0.21312257
C     -1.30074477    -0.54013276     0.13592231
C     -1.68447137    -1.99895032    -0.06970868
C     -2.97309310    -1.75226685     0.75118451
C     -2.61280948    -0.32570009     0.96725558
N     -3.45410047    -0.70781443    -0.22224717
C     -2.17899723    -0.93015850    -1.03355178
H      1.08958235     1.62344437    -0.09417642
H     -0.29494264     1.47079344    -1.21729837
H     -0.56475110     1.97924025     0.47229464
H     -1.04260496    -2.85296612    -0.22895486
H     -3.65138533    -2.40973026     1.28295509
H     -2.94581918     0.39915454     1.70107548
H     -2.09898921    -0.82836143    -2.10824141
      16
Molecule      19648 -1574.34595661   COC12C3C4C3C1C24
C      0.13291932     1.32935575    -0.13347101
O     -0.15979055    -0.02878262     0.16831866
C      0.57341201    -0.52762661     1.19994413
C      0.54777835    -0.25708787     2.75212446
C      2.01435162    -0.65926878     2.82720410
C      0.92821980    -1.71347235     2.98275713
C      0.94615478    -1.96764119     1.44671550
C      2.05150035    -0.90771884     1.29113992
H      1.18890304     1.45574956    -0.40568538
H     -0.49911751     1.60985897    -0.97840351
H     -0.09225552     1.98577606     0.71779466
H     -0.01878005     0.41076378     3.38732476
H      2.77275570    -0.33364755     3.52715344
H      0.69369313    -2.35541616     3.82184030
H      0.75298946    -2.84140316     0.83980024
H      2.84114161    -0.86018571     0.55377215
      15
Molecule      19649 -1458.64576071   OCC12C3C4C(C13)N24
O      0.04791772     1.33336591    -0.26069863
C     -0.00025237    -0.03473733     0.11040672
C     -1.38003351    -0.58352691     0.01286947
C     -2.28879435    -0.97944272    -1.12406744
C     -3.46677108    -0.41058071    -0.29671007
C     -3.18006497    -1.35638744     0.81244676
C     -1.99142712    -1.96138897     0.02395746
N     -2.54507803     0.01123920     0.81796825
H     -0.61631830     1.78590049     0.27239791
H      0.66692941    -0.57555432    -0.57018279
H      0.37955912    -0.18270673     1.13462263
H     -2.09421395    -1.08387497    -2.18168139
H     -4.35601414     0.15259079    -0.55271346
H     -3.78987967    -1.71458285     1.63320215
H     -1.53690812    -2.94110613    -0.01297743
      15
Molecule      19650 -1455.71278145   OCC12C3C4C1N4C23
O      0.16185660     1.34018099    -0.35985909
C      0.00257224     0.00848854     0.11448647
C     -1.40670520    -0.47640012     0.08889780
C     -1.94558112    -1.91143762    -0.06263769
C     -3.19869640    -1.50562338     0.74969255
C     -2.68772959    -0.11918146     0.90144381
N     -3.57697303    -0.45970580    -0.26556451
C     -2.32242469    -0.83984500    -1.05356808
H     -0.36731722     1.91827097     0.19885575
H      0.60984330    -0.61683301    -0.54996006
H      0.42009556    -0.10198371     1.12868260
H     -1.39275462    -2.83277418    -0.17983875
H     -3.93966809    -2.06731937     1.30564841
H     -2.93687986     0.66685422     1.60584417
H     -2.21482107    -0.75690832    -2.12757039
      16
Molecule      19651 -1578.14301641   OCC12C3C4C3C1C24
O      0.50189559     0.22643384     0.86123383
C     -0.23771260     0.44761738    -0.33297185
C     -1.54147191    -0.26013527    -0.18709975
C     -2.77331655    -0.39719015    -1.13690248
C     -3.68949790    -0.51108329     0.07378980
C     -3.07919295    -1.76306259    -0.53772586
C     -1.84657413    -1.62702810     0.40622712
C     -2.45954222    -0.37077961     1.02057316
H      1.34681946     0.67711360     0.77697001
H     -0.40995787     1.52456133    -0.50225002
H      0.30354870     0.06342010    -1.21474554
H     -2.97803531    -0.01311993    -2.12763839
H     -4.72933983    -0.23046375     0.17526720
H     -3.56623627    -2.61652925    -0.99016172
H     -1.16964936    -2.34508710     0.84780917
H     -2.33246546     0.03813444     2.01327815
      15
Molecule      19652 -1459.43203008   OCC12C3C4C3N1C24
O     -0.03891258     1.38899325     0.02640020
C      0.05132194    -0.01911174    -0.04394247
C     -1.32362443    -0.60612129    -0.13310634
C     -1.94832099    -2.01336135     0.07377337
C     -3.20777882    -1.52791682    -0.65864926
C     -3.06263051    -1.33736240     0.82786629
N     -2.43775092     0.04644262     0.65666269
C     -2.54499966    -0.13952499    -0.84029544
H     -0.73690220     1.57366362     0.67102039
H      0.64590511    -0.26438118    -0.93160895
H      0.57330403    -0.44383309     0.83104478
H     -1.53680846    -3.00976100     0.14485052
H     -3.92287672    -2.09561639    -1.23578884
H     -3.66993665    -1.64211630     1.67066927
H     -2.71579638     0.69215950    -1.51268405
      16
Molecule      19653 -1647.01280814   O=C1C2CC3CC2C13
O     -0.05902657    -0.01466405    -0.11027661
C     -0.02856247     1.17301590     0.03399502
C     -1.06290195     2.31154305     0.01515531
C     -0.78929794     2.92780993     1.41013081
C      0.67064442     3.34224681     1.10249110
C      0.46461754     4.35623606    -0.05307587
C      0.02412795     3.10993907    -0.83429546
C      1.04800318     2.24332815     0.01861512
H     -2.08765878     2.16328306    -0.31620032
H     -1.42091301     3.78968533     1.64274929
H     -0.88852837     2.19469014     2.21618800
H      1.33116026     3.55342719     1.94219379
H     -0.24181385     5.17842336     0.10060134
H      1.40892660     4.74779296    -0.44022670
H     -0.04085626     3.04205815    -1.91795594
H      2.09069101     2.08510614    -0.24512439
      15
Molecule      19654 -1514.54932429   O=C1C2CC3CN2C13
O     -0.02989071    -0.02536422    -0.00512906
C     -0.02413897     1.16600566     0.04502236
C     -1.04982890     2.30532888     0.00591866
C     -0.81174978     2.88618529     1.42873498
C      0.63554113     3.34136893     1.12285972
C      0.36801836     4.29273401    -0.05601714
N     -0.01613313     3.07297713    -0.85398728
C      1.00679945     2.28528958     0.00521379
H     -2.05878452     2.20512160    -0.38542043
H     -1.46706293     3.72258617     1.68479448
H     -0.89519502     2.12431599     2.20906685
H      1.29232352     3.58249874     1.95902059
H     -0.40131561     5.06461941     0.04924152
H      1.26808972     4.72452194    -0.50055304
H      2.03308403     2.19488234    -0.34582274
      14
Molecule      19655 -1455.98072800   O=C1C2CC3OC2C13
O     -0.06886728    -0.03209802    -0.07120428
C     -0.03855112     1.15871360     0.03748820
C     -1.07263308     2.29342736     0.01530500
C     -0.79733175     2.91736317     1.40786929
C      0.64409577     3.34504760     1.04692757
O      0.39331392     4.29318450    -0.03097833
C      0.05160856     3.12802170    -0.78119362
C      1.05179069     2.22207128     0.01062343
H     -2.09374359     2.15733210    -0.32820893
H     -1.40967622     3.79349534     1.62786906
H     -0.87289719     2.19351760     2.22332909
H      1.32041489     3.71485863     1.81522573
H     -0.00634653     3.24180359    -1.86049161
H      2.09671935     2.06980698    -0.24286888
      15
Molecule      19656 -1511.19591369   O=C1C2CN3CC2C13
O     -0.05510670    -0.00354786    -0.10508783
C     -0.04101648     1.18175831     0.04824811
C     -1.06550570     2.32452382     0.00612451
C     -0.71316330     2.96430186     1.37139261
N      0.71494232     3.33900672     1.08954622
C      0.49150667     4.29947557    -0.06283500
C      0.02639616     3.09160836    -0.86937624
C      1.03289462     2.26118827     0.02305691
H     -2.09973777     2.18663507    -0.29758439
H     -1.29395958     3.85473210     1.62095212
H     -0.77240448     2.25845578     2.20467170
H     -0.19240528     5.12744583     0.14806623
H      1.45098027     4.69200539    -0.40821999
H     -0.04132661     3.01340108    -1.95306099
H      2.09136836     2.11196110    -0.17130508
      14
Molecule      19657 -1453.16572052   O=C1C2OC3CC2C13
O     -0.04574315    -0.00974671    -0.09761717
C     -0.01855774     1.17569041     0.04469524
C     -1.03905544     2.33494802     0.02130582
O     -0.78525367     2.93675642     1.30270115
C      0.57786302     3.34724101     1.05825748
C      0.40970946     4.36886060    -0.08623587
C      0.01894685     3.10778552    -0.87574228
C      1.04760158     2.26104005     0.01424226
H     -2.10052844     2.24178286    -0.19098087
H      1.09482787     3.54620833     1.99435758
H     -0.32238318     5.16638653     0.05873943
H      1.36477897     4.76876049    -0.43410839
H     -0.05269895     3.02494523    -1.95715710
H      2.10093510     2.12049622    -0.20827131
      20
Molecule      19658 -1947.67393006   CC1C2CC3CC2C13
C     -0.21142267     1.62151098    -0.03996216
C      0.04334922     0.12089519     0.00025338
C      1.10827812    -0.58759638    -0.89597787
C      2.41496632     0.13445994    -0.51385743
C      2.38772575    -0.31811914     0.96319797
C      2.54924935    -1.85354068     0.79910893
C      1.14470839    -1.75748738     0.18749297
C      0.81866929    -0.56242275     1.13824768
H      0.68547949     2.20842212     0.17608152
H     -0.58846244     1.93387217    -1.02083359
H     -0.96600467     1.89910114     0.70467673
H     -0.91071498    -0.40956156    -0.11554510
H      0.91687112    -0.78584637    -1.95090487
H      3.29446911    -0.24582076    -1.04206016
H      2.37102167     1.21501423    -0.66559775
H      2.97023288     0.24569320     1.69116969
H      3.39017970    -2.22079196     0.20081198
H      2.51713052    -2.38549943     1.75487256
H      0.47571482    -2.60464370     0.03958522
H      0.43873296    -0.68926531     2.15231821
      18
Molecule      19659 -1759.06215394   CC1C2CC3OC2C13
C     -0.21645186     1.63002319    -0.04221002
C      0.03701837     0.12918793    -0.00156125
C      1.09534034    -0.57523058    -0.90676584
C      2.41265950     0.12464993    -0.52046457
C      2.36565141    -0.38732039     0.93251058
O      2.50007076    -1.82670179     0.71440078
C      1.16365676    -1.72681151     0.21568299
C      0.80238194    -0.55408101     1.14717137
H      0.68429114     2.21781340     0.15421911
H     -0.61029996     1.93788728    -1.01734381
H     -0.95745343     1.91069817     0.71441838
H     -0.91933203    -0.39799960    -0.11297180
H      0.89920048    -0.78523670    -1.95699363
H      3.29265057    -0.27478418    -1.02828707
H      2.38556272     1.20919986    -0.63799580
H      3.04459235     0.00809115     1.68636705
H      0.62580906    -2.66493535     0.08916594
H      0.43323358    -0.67551851     2.16452514
      18
Molecule      19660 -1760.51985844   CC1C2OC3CC2C13
C     -0.10806066     1.60924892    -0.05690634
C      0.03439794     0.09892808     0.02149920
C      1.17919268    -0.61899439    -0.74506494
O      2.35150401     0.06549965    -0.27613762
C      2.26195205    -0.34972329     1.09771287
C      2.47566743    -1.87517167     0.98689953
C      1.10284196    -1.80907454     0.30228800
C      0.69572921    -0.60087519     1.22269685
H      0.86338184     2.09452588     0.06364004
H     -0.52295677     1.91722973    -1.02321531
H     -0.77986888     1.98079854     0.72460084
H     -0.91542113    -0.40741358    -0.18790221
H      1.20640855    -0.74505935    -1.82662359
H      2.84019973     0.30687817     1.74531419
H      3.35382805    -2.21145517     0.43011234
H      2.40508797    -2.38285692     1.95287806
H      0.46006590    -2.66095551     0.08964448
H      0.25478305    -0.70449959     2.21285241
      17
Molecule      19661 -1627.27889036   CN1C2CC3OC2C13
C      0.00128057     1.47796891    -0.15553723
N      0.00056511     0.02387965    -0.03117387
C     -1.23017174    -0.53248961     0.63511109
C     -0.94132576    -2.03532577     0.48517616
C      0.28878468    -1.95861769     1.41244769
O     -0.34059766    -1.61090598     2.68350744
C     -0.55457943    -0.33076489     2.08920286
C      0.69260898    -0.43933235     1.19166568
H      0.99804684     1.81288558    -0.46112112
H     -0.70455598     1.77072662    -0.93923869
H     -0.26922852     2.02268453     0.76637278
H     -2.19481838    -0.12401681     0.33879543
H     -1.69565212    -2.69982411     0.90992877
H     -0.72401662    -2.29056036    -0.55252907
H      0.99638839    -2.78245087     1.47932563
H     -0.85768255     0.45946034     2.77296891
H      1.70073334    -0.09645612     1.42072883
      18
Molecule      19662 -1763.85444376   OC1C2CC3CC2C13
O      0.06502438     1.49154489    -0.05899662
C      0.01918991     0.08797245     0.03396649
C      0.13859192    -0.62929353     1.41466548
C     -0.92400794     0.12533609     2.23702930
C     -2.11337429    -0.33044076     1.36400564
C     -2.08244455    -1.86647437     1.58515170
C     -0.76905633    -1.77974246     0.79471839
C     -1.35338466    -0.56872191    -0.01467212
H      0.98518449     1.77061401    -0.01270897
H      0.68039451    -0.38425777    -0.70754895
H      1.10673690    -0.83826972     1.86990296
H     -1.01057950    -0.21743648     3.27183943
H     -0.75503134     1.20354211     2.22373953
H     -3.04014341     0.23904874     1.41358663
H     -2.07828372    -2.23875168     2.61516250
H     -2.84800199    -2.39218381     1.00646430
H     -0.27271672    -2.63090083     0.33120303
H     -1.94887987    -0.67437242    -0.92015234
      17
Molecule      19663 -1634.43626336   OC1C2CC3CN2C13
O      0.04224454     1.49891769    -0.08190424
C      0.01429015     0.10036246     0.02105400
C      0.12139061    -0.60925445     1.40111928
C     -0.91591479     0.16685458     2.23563428
C     -2.10913914    -0.31116763     1.38266420
C     -1.97909426    -1.83173708     1.57995775
N     -0.71040027    -1.75623175     0.77391592
C     -1.34685212    -0.57497330     0.02179060
H      0.96023183     1.78391051    -0.12716032
H      0.66232777    -0.38888231    -0.71590314
H      1.07436673    -0.89043744     1.84783042
H     -0.98674326    -0.15424698     3.27805840
H     -0.74187756     1.24320234     2.19461134
H     -3.05312310     0.23027967     1.44768748
H     -1.88532483    -2.22606241     2.59756740
H     -2.70473400    -2.42652222     1.01754435
H     -1.92795859    -0.78551461    -0.87644347
      16
Molecule      19664 -1574.43945552   OC1C2CC3OC2C13
O      0.06731859     1.49839115    -0.06477865
C      0.03048326     0.09465820     0.02399230
C      0.15804960    -0.61892258     1.40557693
C     -0.90859913     0.12316851     2.23339920
C     -2.07075219    -0.38394361     1.35859466
O     -1.99362791    -1.82491540     1.59600546
C     -0.81045557    -1.74722803     0.79837524
C     -1.34578317    -0.56014394    -0.03704693
H      0.98344179     1.78478490     0.00725937
H      0.69072425    -0.37163037    -0.72153706
H      1.12422104    -0.84498045     1.85330079
H     -1.01402508    -0.23625868     3.25823334
H     -0.76869849     1.20463596     2.21371582
H     -3.07225788     0.02746042     1.46853382
H     -0.41647235    -2.69362828     0.43381289
H     -1.95165340    -0.65914023    -0.93498414
      17
Molecule      19665 -1630.00416398   OC1C2CN3CC2C13
O      0.06178743     1.48746481    -0.04791280
C      0.01436936     0.08738043     0.04189221
C      0.12673791    -0.64422226     1.41469908
C     -0.99780652     0.07920152     2.17565321
N     -2.14577058    -0.33680782     1.30625202
C     -2.07724773    -1.83551495     1.51963423
C     -0.75400401    -1.80191867     0.76597088
C     -1.34602454    -0.58620431    -0.01272332
H      0.98294088     1.76483141    -0.01450123
H      0.66394041    -0.39176896    -0.70514681
H      1.08628952    -0.83240898     1.89528328
H     -1.15494639    -0.26046959     3.20168149
H     -0.87733416     1.16340079     2.16285630
H     -2.12138615    -2.15516086     2.56584565
H     -2.86884493    -2.33072824     0.94985091
H     -0.24866992    -2.65269331     0.30888029
H     -1.98187830    -0.63825620    -0.89400588
      16
Molecule      19666 -1577.11327337   OC1C2OC3CC2C13
O      0.18137866     1.42690013    -0.07256480
C      0.02671526     0.04179649    -0.03608115
C      0.12777971    -0.67614038     1.33161965
O     -0.83569218     0.07721090     2.09895676
C     -2.00876865    -0.32844322     1.35809755
C     -2.05435473    -1.84575926     1.62993665
C     -0.78522259    -1.83401682     0.76291058
C     -1.36509369    -0.61887173    -0.06069232
H     -0.20479859     1.74869943     0.75342179
H      0.67991157    -0.40333999    -0.79174184
H      1.05000555    -0.81729339     1.89207412
H     -2.83667269     0.35478239     1.53678026
H     -2.00231485    -2.16539621     2.67365662
H     -2.87863870    -2.33973198     1.10920792
H     -0.31461707    -2.71103458     0.32489450
H     -2.00813721    -0.70933398    -0.93316461
      15
Molecule      19667 -1525.46108644   C#CC1C2C3C1CN23
C     -0.10315766    -1.15437454    -0.13817936
C     -0.02618698     0.04327874    -0.06234375
C      0.06407261     1.48756686     0.03183883
C     -0.04109207     1.99710904     1.48220923
C      1.42596165     1.97800962     1.66529851
C      1.53098992     2.03643976     0.09306706
C      1.29389506     3.54372962     0.26351405
N      0.71380972     3.28761260     1.62482707
H     -0.17329022    -2.21148291    -0.20854742
H     -0.58578607     1.96297951    -0.71310338
H     -0.83403906     1.81119373     2.19349946
H      2.07476231     1.65337170     2.46678381
H      2.29673285     1.61108387    -0.55107444
H      2.21534833     4.11787976     0.38698176
H      0.62989252     4.05213848    -0.44588577
      16
Molecule      19668 -1653.06199942   C#CC1C2C3CC1C23
C      0.04130607    -1.24954385    -0.04111034
C      0.04089233    -0.04746431     0.01130874
C      0.03911903     1.40439588     0.07396876
C     -0.14480248     2.13669931     1.41127433
C      1.23753103     2.27892668     2.06368443
C      2.25761251     1.63033538     1.12996378
C      1.39143576     2.19258564    -0.02781165
C      0.78978960     3.24360901     0.99123337
H      0.04126931    -2.31042936    -0.08484331
H     -0.66820314     1.81128839    -0.65655141
H     -1.05320682     2.21178426     1.99449731
H      1.32343149     2.46429834     3.12664156
H      3.22175277     2.14310374     1.18472489
H      2.40517396     0.54638351     1.16724705
H      1.81937727     2.40055143    -1.00573212
H      0.67359275     4.31682383     0.97058017
      15
Molecule      19669 -1533.70907090   C#CC1C2C3CC1N23
C      0.02428840    -1.26380693    -0.06533842
C      0.02309209    -0.06293593     0.00108090
C      0.03845349     1.38553532     0.08716150
C     -0.08410925     2.10496025     1.42803202
C      1.27455978     2.24539924     2.02988735
C      2.29447080     1.62019121     1.09500486
C      1.37700432     2.17192075    -0.00928345
N      0.80834306     3.23043500     0.98854627
H      0.01920362    -2.32409967    -0.12494081
H     -0.67984230     1.82355396    -0.61371320
H     -0.99300765     2.28804846     1.98922763
H      1.40750359     2.54655701     3.06269919
H      3.23869048     2.16895747     1.12856011
H      2.47788487     0.54276075     1.13007267
H      1.75925498     2.48836008    -0.97708304
      15
Molecule      19670 -1519.37487210   C#CC1C2C3CN1C23
C      0.00682287    -1.26092501    -0.06631619
C      0.02181764    -0.06044193     0.00614878
C      0.01690854     1.38879261     0.09163590
C     -0.16926829     2.10932260     1.42327887
C      1.23354249     2.21183756     2.05393242
C      2.17686675     1.54583258     1.06912670
N      1.35380376     2.12876651    -0.06741693
C      0.80662429     3.14712235     0.96287871
H     -0.00422520    -2.32099603    -0.13102141
H     -0.65741024     1.80170740    -0.66511221
H     -1.06928725     2.23482566     2.01162721
H      1.35248337     2.41935201     3.11005968
H      3.16449672     2.01305137     1.05409486
H      2.27438027     0.45667466     1.05086094
H      0.77276912     4.21868159     0.83268291
      14
Molecule      19671 -1458.20713159   C#CC1C2C3OC1C23
C      0.05392627    -1.23991945    -0.03617088
C      0.05023034    -0.03908061     0.02167405
C      0.02878509     1.40993717     0.07745495
C     -0.16580578     2.14972179     1.41098130
C      1.25304098     2.30300045     1.98325038
O      2.16074510     1.63854586     1.10632982
C      1.38512576     2.19465985     0.01784483
C      0.76147752     3.27972788     0.97225975
H      0.07023500    -2.30077139    -0.07850446
H     -0.65714495     1.82316951    -0.66894695
H     -1.05976562     2.20267086     2.01817184
H      1.49475266     2.38478252     3.03403191
H      1.94518523     2.32061210    -0.90555233
H      0.65385302     4.35415744     0.93822394
      15
Molecule      19672 -1526.48016182   C#CC1C2CC3C2N13
C     -0.02014089    -1.24079265    -0.00515426
C      0.00138707    -0.03912151     0.03796625
C      0.01343493     1.41156733     0.09348240
C     -0.26123843     2.14970992     1.42706730
C      0.81322034     1.55845917     2.37698038
C      1.83059405     2.20757450     1.44059095
C      0.83068612     3.16948614     0.92356606
N      1.35323989     2.11169230     0.01197945
H     -0.03444497    -2.30188908    -0.04885210
H     -0.59652492     1.82455199    -0.71599900
H     -1.27336780     2.35368124     1.76953379
H      0.80812219     2.06470326     3.34547526
H      0.82708621     0.47381941     2.51422008
H      2.89854033     2.32477855     1.56597877
H      0.84403870     4.22769023     0.70097700
      14
Molecule      19673 -1443.03583516   N#CC1C2C3C1CN23
N     -0.11147449    -1.09607105    -0.14739656
C     -0.03715726     0.05507962    -0.06861638
C      0.05360490     1.50379837     0.02708930
C     -0.04578342     1.99761706     1.48246324
C      1.42356732     1.96327046     1.66110294
C      1.52713556     2.03135384     0.08863978
C      1.30040272     3.53955585     0.26974448
N      0.72182509     3.27692659     1.63004388
H     -0.60028795     1.96476921    -0.72118084
H     -0.84204686     1.81256845     2.18950323
H      2.06979949     1.62340430     2.45784383
H      2.28550262     1.60314837    -0.56174669
H      2.22808798     4.10203359     0.39558766
H      0.64003635     4.05932410    -0.43395691
      15
Molecule      19674 -1571.36905169   N#CC1C2C3CC1C23
N      0.04948053    -1.19060126    -0.05956700
C      0.03621196    -0.03531445    -0.01037818
C      0.02959753     1.42356470     0.05922023
C     -0.15177252     2.13170301     1.40598786
C      1.23164411     2.25702563     2.05942819
C      2.24719399     1.61014082     1.11967889
C      1.38876127     2.19469745    -0.03335028
C      0.79263354     3.23679358     0.99858258
H     -0.68097690     1.81638473    -0.67318764
H     -1.06305030     2.20477292     1.98367470
H      1.31540848     2.42754970     3.12462893
H      3.21447476     2.11524268     1.17969629
H      2.39006369     0.52513822     1.14666935
H      1.81542445     2.40946461    -1.00966624
H      0.68009526     4.31023450     0.98675666
      14
Molecule      19675 -1451.01022549   N#CC1C2C3CC1N23
N      0.02379561    -1.20122683    -0.09260866
C      0.01323241    -0.04714638    -0.02593404
C      0.02746152     1.40738021     0.07132672
C     -0.09103097     2.09881302     1.42409118
C      1.26939587     2.21788913     2.02726954
C      2.28417929     1.59594871     1.08461324
C      1.37522616     2.17501214    -0.01310088
N      0.81339894     3.22167276     1.00001936
H     -0.69266460     1.83645138    -0.63049500
H     -1.00159760     2.28024313     1.98173124
H      1.40097760     2.50158438     3.06472882
H      3.23226927     2.13669711     1.12584889
H      2.46211583     0.51719681     1.10582995
H      1.75708802     2.50074144    -0.97726355
      14
Molecule      19676 -1436.27002807   N#CC1C2C3CN1C23
N      0.02284339    -1.20220353    -0.08526877
C      0.02391716    -0.04805273    -0.02021219
C      0.01191801     1.41078719     0.07616278
C     -0.17525265     2.10168538     1.41923105
C      1.22859564     2.18873311     2.04959900
C      2.16864280     1.52889647     1.05773057
N      1.34910225     2.13269192    -0.07370120
C      0.80828922     3.14142508     0.97265177
H     -0.66848720     1.80985553    -0.68076920
H     -1.07840253     2.22202483     2.00247843
H      1.34693973     2.37936967     3.10844962
H      3.15785820     1.99135115     1.04624302
H      2.26456568     0.43958449     1.02713535
H      0.77694596     4.21401757     0.85353650
      14
Molecule      19677 -1439.49166168   N#CC1C2C3NC1C23
N      0.03933982    -1.18614119    -0.08966241
C      0.05573642    -0.03333744    -0.00931598
C      0.03219841     1.42377668     0.06629275
C     -0.15187096     2.13665547     1.41019839
C      1.24752912     2.29231545     2.00843020
N      2.16756333     1.56976887     1.10214967
C      1.38167064     2.20304662    -0.00795917
C      0.76302281     3.27498301     0.98218969
H     -0.67669009     1.81636712    -0.66735656
H     -1.04904484     2.18300227     2.01225026
H      1.41248820     2.39319702     3.07282655
H      3.06817584     2.04551657     1.14305501
H      1.88326286     2.36406687    -0.95867853
H      0.61082617     4.34514673     0.95326473
      13
Molecule      19678 -1375.88416435   N#CC1C2C3OC1C23
N      0.04889380    -1.18316822    -0.06536562
C      0.04269556    -0.02906401    -0.00631470
C      0.01731647     1.42748752     0.05859549
C     -0.17296891     2.13997983     1.40261285
C      1.24806205     2.27166516     1.97599947
O      2.14659859     1.61085287     1.08606556
C      1.38224126     2.19521193     0.00907816
C      0.76596460     3.26864807     0.98093063
H     -0.67306609     1.82665127    -0.68863177
H     -1.06917531     2.18950422     2.00569951
H      1.48913155     2.33129218     3.02798752
H      1.93868310     2.32924143    -0.91467158
H      0.66496970     4.34378140     0.96239270
      14
Molecule      19679 -1443.36590514   N#CC1C2CC3C2N13
N     -0.03153606    -1.18230449    -0.00069968
C     -0.00994634    -0.02689237     0.02548117
C      0.00489509     1.43431562     0.08105548
C     -0.26610518     2.14985841     1.42390945
C      0.80623456     1.53744591     2.36373176
C      1.82676937     2.19041974     1.43446944
C      0.83554733     3.16594024     0.92913572
N      1.34708090     2.11096879     0.00308300
H     -0.60847701     1.83235149    -0.73141707
H     -1.27724920     2.35681096     1.76533392
H      0.80484847     2.03288626     3.33729408
H      0.81350455     0.45148441     2.49243260
H      2.89612725     2.29567001     1.55486762
H      0.85491601     4.22511870     0.71336910
      15
Molecule      19680 -1501.13693690   O=CC1C2C3C1CN23
O      0.09192218    -0.05387655     0.00163362
C      0.08407577     1.15022492    -0.03926892
C      1.31175725     2.01668681    -0.02442303
C      1.26742226     3.05977907    -1.15167748
C      0.56601144     4.05275601    -0.29883118
C      1.13289770     3.24613305     0.93112416
C      2.43001458     4.03042122     0.67711444
N      1.96811871     4.31768148    -0.71904653
H     -0.87314567     1.71992825    -0.09170066
H      2.20558491     1.39899124     0.09788945
H      1.20021979     2.88866097    -2.21738440
H     -0.26313888     4.72697447    -0.46260137
H      0.69210976     3.11947706     1.91801148
H      2.47420765     4.97491267     1.22481814
H      3.38596085     3.50137716     0.75946131
      16
Molecule      19681 -1626.33009604   O=CC1C2C3CC1C23
O     -0.72426333     0.91193449     0.62744075
C      0.06699918     1.07903013    -0.26711789
C      1.26131215     1.99684270    -0.21603237
C      1.40177861     3.15348616    -1.21838157
C      0.71947040     4.38545907    -0.60090021
C      0.14877242     3.97046174     0.75404212
C      1.41309394     3.07472085     0.89231951
C      2.11718249     3.99666303    -0.18905190
H     -0.03874071     0.52493379    -1.23139150
H      2.16129740     1.36907600    -0.27974321
H      1.60386371     3.09211263    -2.27977908
H      0.42251161     5.21469110    -1.23039042
H      0.18696930     4.80453416     1.46002751
H     -0.82692498     3.48225940     0.80665323
H      1.80560982     2.80696115     1.86975475
H      3.06541010     4.51225785    -0.22455367
      15
Molecule      19682 -1506.92131918   O=CC1C2C3CC1N23
O     -0.67965273     0.86226272     0.60686145
C      0.11717500     1.02775541    -0.28278191
C      1.27716479     1.98750773    -0.23414640
C      1.34506705     3.17799727    -1.18904783
C      0.65923506     4.34272977    -0.54851996
C      0.12922783     3.92342404     0.81110357
C      1.40583521     3.06101433     0.86424144
N      2.08138698     4.01524413    -0.18179207
H      0.03765151     0.45253386    -1.23538238
H      2.20968400     1.41550415    -0.32952160
H      1.63417871     3.17297823    -2.23361022
H      0.42277393     5.23615165    -1.11563134
H      0.19982157     4.75433132     1.51731848
H     -0.84040144     3.43111461     0.90082238
H      1.91434944     2.84629957     1.80061340
      15
Molecule      19683 -1492.19994704   O=CC1C2C3CN1C23
O     -0.21432645    -0.05255603     0.04141084
C     -0.06308540     1.14034236    -0.02488415
C      1.23834508     1.89180360     0.10264672
C      1.50749686     2.80404683     1.30011398
C      2.19536230     1.91219160     2.35564069
C      2.27084583     0.52400281     1.74415396
N      2.53707603     1.17176465     0.39031583
C      2.95640939     2.43779985     1.17820476
H     -0.92972819     1.81998764    -0.21167640
H      1.36374680     2.45969389    -0.83009779
H      1.07272632     3.76255635     1.55375859
H      2.25589069     2.22935390     3.38937758
H      3.17617573    -0.00770386     2.04692270
H      1.41274521    -0.14739800     1.77172669
H      3.86700495     2.99987134     1.03018610
      14
Molecule      19684 -1432.67063375   O=CC1C2C3OC1C23
O     -0.04908248    -0.01531729     0.18967409
C     -0.02324794     1.18897318     0.11576802
C      1.24837179     1.99524586     0.02541923
C      1.44742257     2.98133540    -1.13698763
C      0.79569482     4.29289093    -0.66374261
O      0.19334897     4.05034122     0.60758185
C      1.38043453     3.27103953     0.92279466
C      2.18273095     3.97103189    -0.23403111
H     -0.95533853     1.79144280     0.10925181
H      2.11600348     1.34116249     0.13903048
H      1.63206360     2.75410774    -2.17864575
H      0.37995445     5.05124551    -1.31288246
H      1.60398155     3.22122589     1.98559106
H      3.13769228     4.47071992    -0.30748986
      15
Molecule      19685 -1499.67358482   O=CC1C2CC3C2N13
O     -0.17601928     0.04885770     0.31255027
C     -0.02680740     1.19591590    -0.02276101
C      1.26763551     1.95916201     0.06200561
C      1.50232661     2.91140563     1.26878049
C      1.35395748     1.96038041     2.48833296
C      2.57221412     1.23448552     1.92365752
C      2.99821954     2.42423931     1.15292289
N      2.51536981     1.21916447     0.41616461
H     -0.88011040     1.80137910    -0.41372005
H      1.43566542     2.48450041    -0.88610346
H      1.12327827     3.93079006     1.28811487
H      1.61174022     2.47361264     3.41800375
H      0.41621256     1.41117480     2.60940484
H      3.17016890     0.45338950     2.37237562
H      3.94598089     2.91252275     0.97152976
      15
Molecule      19686 -1514.27071008   O=CN1C2C3CC1C23
O      0.26321027     0.07741200     0.71436080
C      0.20760610     1.24289607     0.38522632
N      1.18666986     1.90264878    -0.30098598
C      1.56155781     3.31049416    -0.25826849
C      2.81620006     3.41562328     0.64359771
C      3.13344117     1.98609683     1.09095687
C      2.63019155     1.55691494    -0.32002900
C      2.92036108     3.03014422    -0.81936106
H     -0.68543217     1.88234658     0.54641879
H      0.87524657     4.12425247    -0.44826286
H      3.09969899     4.35057607     1.10964937
H      4.21164684     1.83830373     1.18668676
H      2.61165278     1.55518565     1.95033284
H      2.91015884     0.61789078    -0.78733202
H      3.45274852     3.43610683    -1.66617310
      19
Molecule      19687 -1808.65924736   CCC1C2C3C1CN23
C      0.00961507     1.57721301    -0.02580977
C      0.12004970     0.04891204    -0.00269417
C      0.67610959    -0.53770485    -1.29922204
C      0.63853780    -2.06771683    -1.33364296
C     -0.67745529    -2.08671445    -2.01302513
C     -0.34087520    -0.61571577    -2.47897754
C      0.48599784    -1.29819853    -3.57892790
N      0.52728096    -2.55393663    -2.75562131
H      0.98787392     2.04177804    -0.19152931
H     -0.65792132     1.92052830    -0.82320048
H     -0.38293428     1.95879964     0.92175501
H      0.76815256    -0.25323953     0.83063385
H     -0.86308140    -0.39492365     0.20131209
H      1.63613378    -0.06233642    -1.54372693
H      1.05593497    -2.77079938    -0.62361117
H     -1.58023541    -2.66910268    -1.88643164
H     -1.03365294     0.20029530    -2.67826195
H     -0.07882655    -1.50757708    -4.49102313
H      1.46276523    -0.86998258    -3.83568824
      20
Molecule      19688 -1934.64683349   CCC1C2C3CC1C23
C     -0.15501445     1.53089416    -0.01428972
C      0.04658470     0.01344449     0.06198935
C      0.66470507    -0.56947873    -1.20567964
C      0.79306593    -2.07959784    -1.40845036
C     -0.49490334    -2.58056126    -2.08814157
C     -1.40842094    -1.37703710    -2.30609866
C     -0.10475954    -0.57321608    -2.56871530
C      0.61030101    -1.94815879    -2.89947349
H      0.79473020     2.04784180    -0.19270656
H     -0.83445744     1.80055665    -0.83023266
H     -0.57908652     1.92576363     0.91413805
H      0.70274068    -0.22698022     0.90939103
H     -0.90866248    -0.47795290     0.27816483
H      1.64726422    -0.11018435    -1.37555228
H      1.44077594    -2.77037362    -0.88219254
H     -0.76571156    -3.62809185    -2.04727042
H     -1.98768513    -1.49124743    -3.22694665
H     -2.07322265    -1.04593140    -1.50050708
H     -0.11701988     0.31324460    -3.19975441
H      1.19561696    -2.30210105    -3.73525811
      19
Molecule      19689 -1816.01177580   CCC1C2C3CC1N23
C      0.01778799     1.55740468     0.10178351
C      0.04918001     0.03315440    -0.05714177
C     -1.33255902    -0.60248567     0.05381876
C     -1.52766578    -2.10923467     0.08932744
C     -1.48064697    -2.57944806     1.50942413
C     -1.25923343    -1.38740152     2.42094225
C     -2.12440725    -0.64159705     1.38680785
N     -2.75637148    -2.00750943     0.95036527
H      1.01840106     1.98880487     0.00278915
H     -0.62200612     2.02117567    -0.65715723
H     -0.37263837     1.84728204     1.08350596
H      0.47377286    -0.22521971    -1.03611215
H      0.72575195    -0.40384790     0.68617472
H     -1.99624845    -0.19044393    -0.71653614
H     -1.48726500    -2.80641862    -0.74101147
H     -1.40461180    -3.63255954     1.75686488
H     -1.80479471    -1.51654295     3.35935787
H     -0.24487845    -1.03384616     2.63114108
H     -2.77738863     0.17761494     1.68141034
      18
Molecule      19690 -1742.31267120   CCC1C2C3OC1C23
C     -0.11489505     1.52992251     0.00353051
C      0.00184565     0.00210454     0.02788726
C      0.68893657    -0.56138118    -1.20905492
C      0.82519022    -2.07462154    -1.41095730
C     -0.47313064    -2.49031452    -2.12771608
O     -1.30672300    -1.33731595    -2.24577819
C     -0.08894992    -0.60175753    -2.56232191
C      0.65780949    -1.93953504    -2.92237942
H      0.87082843     2.00526174    -0.05882194
H     -0.70100286     1.86930094    -0.85750604
H     -0.60817706     1.90536579     0.90519817
H      0.56366154    -0.31068213     0.91780383
H     -0.99262725    -0.44849608     0.10813303
H      1.66231059    -0.08562488    -1.37844966
H      1.44111257    -2.77897333    -0.86566576
H     -0.93015893    -3.46943869    -2.07683208
H     -0.26307477     0.27291004    -3.18546764
H      1.23245235    -2.29046279    -3.76755006
      19
Molecule      19691 -1810.13828717   CCC1C2CC3C2N13
C     -0.09231490     1.51547900    -0.01371740
C      0.07464519    -0.00430340     0.10306413
C      0.71291400    -0.60310973    -1.14100012
C      0.90565837    -2.12180981    -1.34500376
C     -0.52981425    -2.70007292    -1.22788323
C     -0.84491404    -1.85781516    -2.46337523
C      0.58151311    -1.80886564    -2.85888225
N     -0.08319219    -0.55293384    -2.42142147
H      0.87768824     2.01260594    -0.12518897
H     -0.69686829     1.76915610    -0.88937110
H     -0.58101097     1.93100953     0.87262862
H      0.70343671    -0.24972626     0.96982315
H     -0.90198868    -0.46395287     0.28624324
H      1.65264407    -0.07993285    -1.35682557
H      1.76041402    -2.66024475    -0.93880512
H     -0.54594279    -3.76252630    -1.48520555
H     -1.08678011    -2.54083111    -0.29969687
H     -1.72994591    -1.86337595    -3.08558191
H      1.10549350    -1.93290326    -3.79729136
      17
Molecule      19692 -1614.75693890   COC1C2C3C1CN23
C      0.16982515     1.34290917     0.01609610
O     -0.18112150    -0.00514387     0.24073640
C      0.62110962    -0.64077144     1.20312021
C      0.19053607    -2.09977136     1.31263219
C      1.19662202    -2.52696833     0.31280567
C      1.97374195    -1.19858972     0.66038141
C      2.49910276    -1.97186892     1.87665103
N      1.35949104    -2.94420858     1.73347627
H      1.18592771     1.44710567    -0.39207911
H     -0.54187718     1.74373667    -0.70936374
H      0.10761102     1.93702219     0.94098216
H      0.67588075    -0.03116474     2.11997308
H     -0.79730171    -2.48985691     1.51757387
H      1.16695236    -3.20611717    -0.52784422
H      2.60612175    -0.59612397     0.01120317
H      3.43352555    -2.50837072     1.69429521
H      2.55309462    -1.45121119     2.84098430
      18
Molecule      19693 -1745.77840599   COC1C2C3CC1C23
C      0.02757428     1.27090330     0.25495547
O      0.00865162    -0.06095924    -0.20754790
C     -1.25255296    -0.66799795    -0.09914815
C     -1.36941688    -2.08739991    -0.61045630
C     -0.98608082    -3.02853074     0.53823214
C     -0.58836258    -2.15973084     1.73047071
C     -1.73546118    -1.21469444     1.28259854
C     -2.36630343    -2.42224001     0.48248948
H      1.03638803     1.65897394     0.09506499
H     -0.68677601     1.90243160    -0.29697876
H     -0.21082041     1.34152319     1.32695218
H     -2.02903744    -0.02720766    -0.54561647
H     -1.37273709    -2.42365827    -1.63890720
H     -0.70470466    -4.05270098     0.32946843
H     -0.82510979    -2.65291916     2.67701215
H      0.42123171    -1.73869260     1.75979602
H     -2.25115090    -0.57176202     1.99249989
H     -3.35770437    -2.84575550     0.43288796
      17
Molecule      19694 -1625.66430849   COC1C2C3CC1N23
C     -0.20656404     1.31077215    -0.05919497
O      0.15142487    -0.04349531     0.12042502
C      0.69806192    -0.63126930    -1.02737415
C      1.18483274    -2.05284148    -0.90377666
C      0.04162359    -2.97114758    -1.18053062
C     -1.20452104    -2.14368920    -1.44187820
C     -0.22260400    -1.18896556    -2.14324019
N      0.79334010    -2.36229941    -2.33251121
H      0.65905141     1.92153588    -0.35885011
H     -0.99369944     1.43392380    -0.81793605
H     -0.58277512     1.67717161     0.89854188
H      1.47990814     0.00675111    -1.46533285
H      2.12433950    -2.40042136    -0.49084143
H      0.11147447    -4.03226284    -0.96937856
H     -1.85983059    -2.63925952    -2.16204684
H     -1.78004683    -1.76075972    -0.59494608
H     -0.51171683    -0.58979489    -3.00406686
      16
Molecule      19695 -1550.18621454   COC1C2C3OC1C23
C     -0.26772491     1.24177200    -0.08133024
O      0.24568071    -0.05725392     0.11475290
C      0.76355913    -0.63182556    -1.04427292
C      1.26725090    -2.05557176    -0.92420217
C      0.04231858    -2.92806599    -1.23559029
O     -1.08928302    -2.07654087    -1.40369063
C     -0.20629442    -1.19372568    -2.14024656
C      0.82886689    -2.35444198    -2.36225031
H      0.49769777     1.92551648    -0.48210067
H     -1.12803155     1.24523224    -0.76638639
H     -0.59541898     1.61189650     0.89261793
H      1.51773018     0.01664568    -1.51786402
H      2.13785437    -2.42016721    -0.39577431
H     -0.10168711    -3.93876801    -0.87899179
H     -0.71350078    -0.57807008    -2.87942043
H      1.35178138    -2.75856123    -3.21639025
      17
Molecule      19696 -1619.69292839   OCC1C2C3C1CN23
O     -0.15860133     1.43433862     0.17949706
C     -0.04648264     0.04127424    -0.08245291
C     -1.42832042    -0.56736647     0.06419981
C     -1.40575736    -2.09574844     0.12898491
C     -1.33319557    -2.09593613     1.60971200
C     -1.92939616    -0.63441783     1.53613085
C     -3.28370139    -1.34105801     1.38216497
N     -2.57168829    -2.59018727     0.94629376
H      0.70947768     1.83257112     0.06768252
H      0.33475663    -0.14122055    -1.10020749
H      0.64893902    -0.44483615     0.62096376
H     -2.11283506    -0.09529871    -0.65086618
H     -0.99540806    -2.80213084    -0.58162609
H     -0.76051537    -2.66264313     2.33167060
H     -1.75772274     0.20270834     2.20847369
H     -3.78319975    -1.54940506     2.33167292
H     -4.00432199    -0.93324566     0.66291605
      18
Molecule      19697 -1745.22117759   OCC1C2C3CC1C23
O      0.50307260     0.57980763    -0.82839082
C     -0.01065315     0.34387833     0.47756784
C     -1.39916019    -0.27932465     0.44110410
C     -1.61251590    -1.70703875    -0.05959143
C     -1.47343597    -2.65488574     1.14584100
C     -1.17770780    -1.80768275     2.38073934
C     -2.12004108    -0.74734431     1.74409475
C     -2.76594859    -1.91761235     0.88994826
H     -0.10522599     1.17565409    -1.27750749
H      0.70891145    -0.32983767     0.95036205
H     -0.03150011     1.27214511     1.07395741
H     -2.07720239     0.39251152    -0.10442261
H     -1.50894630    -2.08019801    -1.06998054
H     -1.27441858    -3.70818314     0.99447990
H     -1.63579669    -2.24791939     3.27109139
H     -0.14571439    -1.52121913     2.61176720
H     -2.65205085    -0.03117716     2.36747240
H     -3.78071692    -2.25477906     0.73844581
      17
Molecule      19698 -1626.16192350   OCC1C2C3CC1N23
O      0.29825412     0.63145636    -0.93601698
C     -0.07775543     0.40355255     0.41608000
C     -1.41995911    -0.30426632     0.39055963
C     -1.54826435    -1.76404611    -0.00770652
C     -1.40752986    -2.61889434     1.21242809
C     -1.18428617    -1.73074426     2.42216041
C     -2.12963427    -0.76258399     1.68344050
N     -2.73283766    -1.97716560     0.89675631
H      1.16945335     1.03837496    -0.94248290
H      0.67359297    -0.20845590     0.93602028
H     -0.17339432     1.35188121     0.97162715
H     -2.11935036     0.28649704    -0.21032101
H     -1.52645638    -2.18409348    -1.00642400
H     -1.27832277    -3.69324908     1.14187679
H     -1.67754076    -2.15243596     3.30178794
H     -0.17467617    -1.40286872     2.69000109
H     -2.79330196    -0.09369221     2.22831412
      17
Molecule      19699 -1613.95623682   OCC1C2C3CN1C23
O      0.06534730     1.38772579     0.17693725
C      0.13930473    -0.00187775    -0.09662270
C     -1.24355717    -0.62385274    -0.03074740
C     -1.53104665    -2.11523832    -0.00418268
C     -1.47561592    -2.54799376     1.47695154
C     -1.14033809    -1.29863863     2.26575980
N     -1.99259442    -0.49180022     1.29910763
C     -2.67361277    -1.83459362     0.92669409
H     -0.56441957     1.49466498     0.90027365
H      0.53912856    -0.10990663    -1.11190030
H      0.84467219    -0.50978360     0.57806852
H     -1.87767207    -0.12847920    -0.77409720
H     -1.48687966    -2.84494583    -0.80315689
H     -1.38573808    -3.59210954     1.74917504
H     -1.63012150    -1.28180406     3.24275726
H     -0.10219629    -0.97121844     2.37617548
H     -3.73768773    -2.01922979     0.90585350
      16
Molecule      19700 -1553.29113139   OCC1C2C3OC1C23
O      0.07598052     1.40266447     0.11217138
C      0.06399532    -0.01277829    -0.03720865
C     -1.34854898    -0.57641075    -0.01233847
C     -1.58051966    -2.09048850     0.00290396
C     -1.54089450    -2.47288092     1.49574145
O     -1.22956285    -1.29985389     2.24998990
C     -2.12385448    -0.59157867     1.34195633
C     -2.80094442    -1.94331974     0.90909154
H     -0.11831775     1.59628629     1.03431832
H      0.52747646    -0.21887622    -1.00873347
H      0.67029033    -0.50466123     0.73409898
H     -1.96872934    -0.10131848    -0.77900685
H     -1.41828478    -2.81203787    -0.78770366
H     -1.25960904    -3.44171155     1.88567505
H     -2.58274561     0.29034050     1.78428101
H     -3.81802879    -2.30259273     0.84723336
      17
Molecule      19701 -1621.58988951   OCC1C2CC3C2N13
O      0.04989821     1.37693455     0.19067172
C      0.12378880    -0.00896303    -0.10248827
C     -1.26607993    -0.62167064    -0.06032114
C     -1.56532501    -2.13349801    -0.10518076
C     -0.74659893    -2.71808780     1.07880076
C     -1.63110652    -1.84880903     1.96913597
C     -2.69664639    -1.78482579     0.94344021
N     -1.95301187    -0.54046952     1.27955313
H     -0.49517741     1.45720780     0.98296821
H      0.54938809    -0.09946433    -1.10865548
H      0.80421328    -0.52210858     0.59249513
H     -1.90769367    -0.07786830    -0.76198049
H     -1.66501359    -2.67907695    -1.04148637
H     -0.98601675    -3.77350805     1.23299034
H      0.33892002    -2.58488341     1.08751047
H     -1.71841971    -1.84021955     3.04738095
H     -3.77361774    -1.88420634     0.97100286
      18
Molecule      19702 -1801.92481573   CC1C2C3C=CC2C13
C     -0.17055572     1.57893011    -0.00190419
C      0.01103022     0.06779421     0.02133395
C      1.22598599    -0.60196289    -0.67485562
C      2.17632485    -0.18305873     0.51251167
C      3.15537974    -1.32802216     0.72225588
C      2.41389691    -2.42239039     0.53994024
C      1.03060890    -1.87503776     0.23078664
C      0.80716814    -0.62390238     1.16020588
H      0.75544269     2.11938213     0.21394363
H     -0.52638736     1.91178972    -0.98342452
H     -0.91583497     1.89147321     0.73815804
H     -0.94236936    -0.42729259    -0.20217579
H      1.48111274    -0.59936257    -1.73912085
H      2.52617637     0.84389091     0.60464593
H      4.20525906    -1.23611499     0.96295920
H      2.69308063    -3.46539770     0.59117586
H      0.19739650    -2.55092505     0.03254374
H      0.57531346    -0.64677717     2.22954335
      17
Molecule      19703 -1670.72827350   CC1C2C3C=CC2N13
C     -0.14445907     1.57547932     0.08436917
C      0.02661870     0.07162200    -0.01751105
C      0.79258621    -0.60916074    -1.16420395
C      2.12194377    -0.16317036    -0.47469669
C      3.13207369    -1.28443114    -0.59325470
C      2.39088725    -2.37630649    -0.40179818
C      1.00561450    -1.80745302    -0.18769694
N      1.20961233    -0.56333970     0.73592724
H      0.74021614     2.13368970    -0.23185784
H     -0.98372338     1.90158084    -0.53955220
H     -0.36811916     1.85863935     1.11825012
H     -0.91152554    -0.42443550     0.26044645
H      0.56683457    -0.64405827    -2.23882769
H      2.46390929     0.86957930    -0.49597406
H      4.19414556    -1.17892872    -0.76135413
H      2.67144785    -3.41906028    -0.36860931
H      0.17384766    -2.45758390     0.08729528
      16
Molecule      19704 -1616.78567702   OC1C2C3C=CC2C13
O     -0.02968885     1.44911302    -0.07556219
C      0.02490715     0.04284921     0.00296174
C      0.01497372    -0.63344850     1.39504134
C     -1.49105226    -0.20099503     1.58956848
C     -2.18316724    -1.34402405     2.31470745
C     -1.64886181    -2.43869394     1.77064934
C     -0.66274713    -1.89656425     0.74671120
C     -1.34505053    -0.64405185     0.08019901
H      0.85914633     1.79240754     0.05709690
H      0.73161962    -0.37384563    -0.72804522
H      0.79764824    -0.63652419     2.15945304
H     -1.72747162     0.83384394     1.82329809
H     -2.93350331    -1.25140765     3.08717651
H     -1.84065099    -3.48224856     1.97669947
H     -0.07050909    -2.58087059     0.13758266
H     -2.13358403    -0.65519085    -0.67635172
      20
Molecule      19705 -1946.98492467   CC1C2C3CCC2C13
C     -0.18397232     1.58107971    -0.00287424
C      0.01276665     0.07197865     0.02271968
C      1.23822539    -0.59497622    -0.66065768
C      2.15604484    -0.15683116     0.52879837
C      3.21769071    -1.23246214     0.76599361
C      2.35855104    -2.50923128     0.54394269
C      1.01164544    -1.85868066     0.23301285
C      0.80411092    -0.62058126     1.16627418
H      0.73198005     2.13393671     0.22244870
H     -0.53399899     1.90836359    -0.98852408
H     -0.94185182     1.88431316     0.72843125
H     -0.93593376    -0.42834095    -0.20972170
H      1.49858539    -0.58831899    -1.72256427
H      2.46558582     0.88446136     0.61694567
H      4.04938063    -1.15342873     0.05812228
H      3.64161171    -1.17748236     1.77411334
H      2.72115539    -3.12524355    -0.28544725
H      2.31326953    -3.14931957     1.43111574
H      0.15399107    -2.50087162     0.02021660
H      0.55899785    -0.64373622     2.23157258
      18
Molecule      19706 -1757.62076469   CC1C2C3COC2C13
C     -0.17118399     1.57685119    -0.00467192
C      0.01155215     0.06656760     0.02153139
C      1.22842823    -0.59601013    -0.67570666
C      2.15734703    -0.18076566     0.51984786
C      3.13003521    -1.33348215     0.73432787
O      2.26660962    -2.46356587     0.52032280
C      1.03017517    -1.84120056     0.23845241
C      0.79710755    -0.61627111     1.17157844
H      0.75244458     2.11831111     0.21810016
H     -0.51965762     1.90709493    -0.98952643
H     -0.92301033     1.88810682     0.72901597
H     -0.94190664    -0.42711530    -0.20650220
H      1.48748458    -0.59212562    -1.73599417
H      2.53042683     0.83691143     0.61811434
H      3.95517542    -1.34793639     0.01099860
H      3.54963243    -1.36698264     1.74778109
H      0.25242848    -2.58006390     0.04874936
H      0.55989431    -0.63572881     2.23679348
      17
Molecule      19707 -1621.75429699   CN1C2C3COC2C13
C      0.03903741     1.51112014    -0.17442688
N      0.03068719     0.06014327     0.01248306
C     -1.05763038    -0.51472012     0.87521771
C     -0.14626941    -1.75644702     1.13419966
C     -0.40442143    -2.21940777     2.55582670
O     -0.55567340    -0.95662556     3.23810084
C     -0.37788217    -0.02406416     2.19875948
C      0.75220228    -0.48137711     1.21472428
H      1.01004970     1.80337070    -0.58779381
H     -0.72572634     1.77138084    -0.91371553
H     -0.14139809     2.11624761     0.72712674
H     -2.11021620    -0.49972889     0.58665725
H      0.01709463    -2.47503722     0.33391506
H     -1.32047095    -2.81286445     2.66302931
H      0.43104700    -2.78059484     2.99159236
H     -0.46789862     0.98956383     2.57908284
H      1.83657381    -0.42701220     1.32702977
      18
Molecule      19708 -1761.83072572   OC1C2C3CCC2C13
O      0.20441901     1.39662334    -0.19059396
C      0.04879486     0.01012029    -0.04066059
C      0.03068973    -0.65260514     1.35964982
C     -1.44772598    -0.16954290     1.56141253
C     -2.21088641    -1.22317707     2.36666558
C     -1.62773017    -2.51327414     1.72581126
C     -0.67164725    -1.88886380     0.70850889
C     -1.35483780    -0.63685558     0.06716590
H     -0.37404580     1.84474837     0.43470622
H      0.72521814    -0.44190265    -0.77128025
H      0.82289659    -0.67155339     2.11137733
H     -1.65344843     0.87825003     1.79472275
H     -2.00387292    -1.15115717     3.43919928
H     -3.29423556    -1.13648797     2.23547866
H     -1.10266264    -3.14543644     2.44889379
H     -2.39310414    -3.13077380     1.24511378
H     -0.08329168    -2.55072686     0.06973063
H     -2.15985798    -0.63764697    -0.67106733
      17
Molecule      19709 -1630.94166313   OC1C2C3CCN2C13
O     -0.00619125     1.45091028    -0.10590617
C      0.02214146     0.05186292    -0.00842810
C     -0.05153563    -0.62043742     1.38377563
C     -1.52230814    -0.12454324     1.55769673
C     -2.27634360    -1.21166749     2.31363891
C     -1.60127621    -2.43886384     1.64102553
N     -0.64100191    -1.84096596     0.67993931
C     -1.34988542    -0.62284382     0.08627657
H      0.89790267     1.77422773    -0.04960809
H      0.72194341    -0.41479404    -0.70992447
H      0.72362904    -0.72849461     2.14690644
H     -1.73387426     0.92355905     1.76519140
H     -2.10636164    -1.16539305     3.39397505
H     -3.35670106    -1.16751899     2.14357819
H     -1.05451441    -3.07111960     2.34665850
H     -2.30533670    -3.07406249     1.09554953
H     -2.11260048    -0.73073129    -0.68806241
      16
Molecule      19710 -1571.82776111   OC1C2C3COC2C13
O     -0.03291869     1.44873808    -0.07135289
C      0.02275385     0.04318735     0.00329694
C      0.01590806    -0.63389407     1.39546064
C     -1.48500121    -0.20190720     1.56976513
C     -2.18034648    -1.34874173     2.28882095
O     -1.55988335    -2.48203493     1.65610067
C     -0.67157980    -1.86778885     0.74281399
C     -1.34916884    -0.64020814     0.06573484
H      0.85565797     1.79147260     0.06535201
H      0.73449359    -0.36659774    -0.72693714
H      0.79450523    -0.63746615     2.15990607
H     -1.73329459     0.82651740     1.81704284
H     -1.98672399    -1.36842078     3.36865921
H     -3.26477652    -1.37348129     2.12416104
H     -0.11955809    -2.61717338     0.17736527
H     -2.13254265    -0.64648016    -0.69229725
      18
Molecule      19711 -1825.29577840   C1C2C1C1CC2C=C1
C     -0.01903199     1.52993535     0.11850545
C      1.29899359     0.81197793    -0.01765908
C      0.00348894     0.02843558    -0.00872143
C     -0.01411584    -0.66939457    -1.41328509
C      1.50089132    -1.00203706    -1.54165104
C      1.91099440     0.49494197    -1.42656718
C      1.01660758     1.08004892    -2.50906909
C     -0.12798372     0.38778555    -2.50116991
H     -0.25082067     1.92440590     1.10338632
H     -0.38898351     2.13224183    -0.70294153
H      1.98078702     0.79703852     0.82496027
H     -0.29131695    -0.57716588     0.84063669
H     -0.71680671    -1.50034658    -1.47727110
H      1.87665687    -1.61389630    -0.71497662
H      1.76914493    -1.45650155    -2.50025571
H      2.97251289     0.73101080    -1.50272430
H      1.24876425     1.96070048    -3.09491510
H     -1.02161866     0.58754531    -3.07924627
      16
Molecule      19712 -1634.69291473   C1C2C1C1OC2C=C1
C     -0.02668001     1.54179981     0.09787150
C      1.29252819     0.82135829    -0.01709039
C      0.00201398     0.03832667    -0.00847295
C      0.06385851    -0.67330051    -1.40313399
O      1.47474102    -0.95027338    -1.50036490
C      1.88152572     0.42959820    -1.41527436
C      1.03156990     1.05427479    -2.51926023
C     -0.10848969     0.36250657    -2.51165988
H     -0.26863013     1.95130941     1.07468179
H     -0.38975501     2.13101233    -0.73561552
H      1.97315854     0.80128810     0.82497204
H     -0.28626162    -0.56963365     0.84006172
H     -0.51492213    -1.59268605    -1.47353302
H      2.96354639     0.51793221    -1.49676958
H      1.28799922     1.93564311    -3.09080866
H     -1.01420359     0.53871221    -3.07545720
      16
Molecule      19713 -1641.71913826   C1C2C=CC1C1OC21
C     -0.01700434     1.56581035     0.00867502
C      1.52845975     1.68116359    -0.01969327
C      1.87513142     0.74198811     1.14573567
C      0.97099313    -0.24366862     1.14948684
C      0.00101751     0.01604726    -0.01333527
C      0.86587870    -0.23832513    -1.27771578
O      0.82427930     0.78532286    -2.28757727
C      1.85153488     0.83615928    -1.28181267
H     -0.43680545     1.95444922     0.93757778
H     -0.50739144     2.01235366    -0.85530738
H      1.96375988     2.67956744     0.01265267
H      2.73903738     0.84873408     1.78870453
H      0.94148016    -1.11089055     1.79616475
H     -0.95607320    -0.50343800     0.02481227
H      1.06547382    -1.24616233    -1.62917541
H      2.87147141     0.72259227    -1.63667905
      15
Molecule      19714 -1508.27987718   N1C2C1C1OC2C=C1
N     -0.03583984     1.49451842     0.00516409
C      1.27670036     0.81201118    -0.00163988
C      0.03635633     0.01688310     0.00644744
C      0.07965971    -0.67463160    -1.40221932
O      1.49803161    -0.91368473    -1.51351929
C      1.87396078     0.47558432    -1.41391245
C      0.98895159     1.10417154    -2.48488511
C     -0.13194892     0.38565453    -2.47756172
H     -0.23274303     1.81130866     0.95439710
H      1.93962852     0.89016808     0.85151186
H     -0.30351048    -0.54780928     0.86613522
H     -0.47525863    -1.60822799    -1.47729642
H      2.95323506     0.58956609    -1.49963343
H      1.20693394     2.01321694    -3.02677966
H     -1.05396263     0.56393995    -3.01201024
      15
Molecule      19715 -1512.27585748   N1C2C=CC1C1OC21
N     -0.02715511     1.51205206    -0.04269395
C      1.44468450     1.66638567    -0.01197051
C      1.86302536     0.73290439     1.14811286
C      0.97598363    -0.26710623     1.15155031
C     -0.00472074     0.03243929    -0.00632888
C      0.84988448    -0.24344066    -1.27591655
O      0.80591940     0.76531442    -2.28929575
C      1.81617826     0.84586806    -1.27966947
H     -0.39982603     1.84569398     0.84372025
H      1.78613569     2.70022464     0.02564643
H      2.74885289     0.84468652     1.75924533
H      0.97277479    -1.15758467     1.76612866
H     -0.99031604    -0.42972716     0.03646188
H      1.06241000    -1.25846636    -1.59561817
H      2.84820618     0.75467206    -1.60255501
      14
Molecule      19716 -1445.36075774   O1C2C1C1OC2C=C1
O     -0.02689551     1.44148158     0.02035998
C      1.26305619     0.81800812     0.00517094
C      0.05104387     0.01081721     0.01309814
C      0.09301247    -0.67659923    -1.40125393
O      1.51513425    -0.88905034    -1.52139200
C      1.86833656     0.50575023    -1.41286577
C      0.96262327     1.13248549    -2.46804318
C     -0.14573617     0.39433195    -2.46079094
H      1.90309092     1.00056499     0.86152344
H     -0.35633401    -0.50419262     0.87630090
H     -0.44702634    -1.61856118    -1.47715269
H      2.94493850     0.64045543    -1.49933782
H      1.16587698     2.04657417    -3.00695250
H     -1.07238181     0.55591935    -2.99230836
      18
Molecule      19717 -1776.10531112   C1C2C1C1CC2CO1
C     -0.05628244     1.48903936     0.12233048
C      1.29379511     0.82112768    -0.02075538
C      0.01790703    -0.00885813     0.02812709
C     -0.00639432    -0.63905057    -1.38129650
C      1.48064813    -0.98186959    -1.58226368
C      1.88561582     0.50938902    -1.41753299
C      0.99637875     1.10585803    -2.51382246
O     -0.23830057     0.36905850    -2.38119389
H     -0.27757634     1.90385874     1.10078002
H     -0.49818383     2.03476180    -0.70115281
H      1.97979565     0.86014522     0.81795568
H     -0.24972372    -0.62717964     0.87831404
H     -0.74079827    -1.43204845    -1.52380555
H      1.88323694    -1.62181938    -0.79380848
H      1.70550568    -1.40678506    -2.56571758
H      2.94387084     0.74968942    -1.52233648
H      0.80128299     2.17617090    -2.38788555
H      1.41727796     0.94470479    -3.51543705
      20
Molecule      19718 -1964.43533549   C1C2C1C1CCC2C1
C     -0.01105317     1.51601025     0.16761414
C      1.30755227     0.80225080    -0.00121517
C      0.00643497     0.01572086     0.00794105
C     -0.03928412    -0.63875127    -1.39218018
C     -0.27787561     0.41250218    -2.50208764
C      1.06252140     1.22273111    -2.51153853
C      1.89384885     0.52980414    -1.40578081
C      1.46610332    -0.94825540    -1.60634464
H     -0.22834042     1.88705816     1.16504641
H     -0.40214170     2.15384594    -0.61541893
H      1.99143575     0.77795236     0.84051948
H     -0.28116966    -0.59584802     0.85651135
H     -0.72042941    -1.49015559    -1.44290619
H     -0.44150663    -0.08704483    -3.46168143
H     -1.15519341     1.03546248    -2.31035528
H      1.57096401     1.12940762    -3.47586184
H      0.92066009     2.29025598    -2.32501310
H      2.96369894     0.73685015    -1.46882353
H      1.87514395    -1.61603736    -0.84257159
H      1.70136163    -1.34900525    -2.59967013
      18
Molecule      19719 -1778.27774890   C1C2C1C1CCC2O1
C     -0.01499693     1.52267438     0.15329333
C      1.30465948     0.80748281     0.00197465
C      0.00863929     0.02095277     0.01128886
C      0.02877521    -0.62936232    -1.38838336
C     -0.26049776     0.38961134    -2.51505402
C      1.07532432     1.20031826    -2.52464465
C      1.85749249     0.48046238    -1.40153380
O      1.43380249    -0.88526993    -1.59097621
H     -0.24309550     1.91026304     1.14203508
H     -0.39775652     2.14389234    -0.64738663
H      1.99241529     0.77959964     0.83915283
H     -0.27530436    -0.59663888     0.85545158
H     -0.52567412    -1.56518609    -1.45295824
H     -0.40863255    -0.13748999    -3.45974725
H     -1.14542943     1.00220568    -2.32766306
H      1.60133985     1.08237341    -3.47418104
H      0.94236244     2.26928332    -2.34261877
H      2.94285011     0.53980239    -1.47789006
      16
Molecule      19720 -1591.57987667   C1C2C1C1OCC2O1
C     -0.06378409     1.49636162     0.11250765
C      1.28923717     0.83103655    -0.01977339
C      0.02124529    -0.00093161     0.02719962
C      0.05869230    -0.63182831    -1.37966219
O     -0.22957186     0.35032397    -2.38072526
C      1.00599719     1.07856269    -2.53190658
C      1.85161915     0.46239411    -1.40870841
O      1.43471778    -0.91875600    -1.56096603
H     -0.29116484     1.92113520     1.08561249
H     -0.50033834     2.03243850    -0.72068754
H      1.97895337     0.86340679     0.81489125
H     -0.23416717    -0.63103913     0.87113936
H     -0.55556593    -1.51588047    -1.54334544
H      1.43839119     0.87773352    -3.51823976
H      0.82822577     2.15210334    -2.42004323
H      2.93099764     0.54434079    -1.51864318
      17
Molecule      19721 -1649.25238943   C1C2C3CC(CO3)N12
C      0.05688460     1.48128495    -0.10449106
C      1.30163156     0.68916565    -0.01291069
C      1.86935320     0.39376308     1.38249745
C      1.37968365    -1.05755253     1.55126038
C     -0.08646618    -0.60247269     1.36924576
C     -0.15379561     0.43956902     2.48470887
O      1.12520300     1.10382253     2.38647732
N     -0.02913000     0.00958728    -0.00145427
H     -0.20008478     2.11612727     0.73470547
H     -0.26110490     1.85933733    -1.07240701
H      1.93995481     0.52649004    -0.87917767
H      2.92897529     0.60684153     1.52052679
H      1.71028099    -1.72530691     0.75367144
H      1.60245535    -1.48805943     2.53084116
H     -0.85954326    -1.36981360     1.40972636
H     -0.96269028     1.16718845     2.36042501
H     -0.26286744    -0.02791713     3.47285669
      18
Molecule      19722 -1784.46310974   C1CC2CC1C1OC21
C     -0.02589776     1.54206417     0.00875971
C      1.48557854     1.95853659    -0.00379059
C      2.22869878     0.59187011    -0.00501774
C      1.27864736    -0.26759329    -0.86519486
C      0.03588117    -0.01233948     0.01318682
C      0.56375264    -0.36838969     1.40564198
O      1.59881707    -1.35969081     1.45411873
C      1.97923241     0.02163332     1.39388936
H     -0.55961318     1.93562514     0.87929474
H     -0.54665000     1.90586844    -0.88149484
H      1.73270913     2.53391753    -0.90042540
H      1.75577504     2.57361342     0.86006535
H      3.27148817     0.63903944    -0.32188138
H      1.16133432     0.12765631    -1.87780263
H      1.56733697    -1.31665328    -0.90967859
H     -0.88866299    -0.50725154    -0.28734144
H     -0.07207629    -0.30178995     2.28417959
H      2.50469809     0.40820818     2.26278918
      17
Molecule      19723 -1657.53237688   C1CC2OC1C1NC21
C     -0.02509589     1.55033630     0.00980521
C      1.49602694     1.91710187    -0.00290706
C      2.13992444     0.50547882     0.00583332
O      1.20885159    -0.25636117    -0.76769687
C      0.04526401     0.00042602     0.02335633
C      0.49880863    -0.39976911     1.43234127
N      1.51935020    -1.46761762     1.43774632
C      1.94092909    -0.05206048     1.42027405
H     -0.55333011     1.95497058     0.87768942
H     -0.53007566     1.90517704    -0.89113156
H      1.76951833     2.45965986    -0.91034084
H      1.79546637     2.52128680     0.85806950
H      3.13472449     0.42001891    -0.43077787
H     -0.80805702    -0.53065028    -0.39778670
H     -0.14334678    -0.23680307     2.29058725
H      1.60987134    -1.80992808     2.39224278
H      2.45175470     0.38889768     2.26887347
      16
Molecule      19724 -1595.20939143   C1CC2OC1C1OC21
C     -0.02503980     1.55183592     0.00892168
C      1.49536750     1.91845521    -0.00375323
C      2.13951498     0.50601428     0.00067483
O      1.20982339    -0.25993452    -0.76810239
C      0.04545434     0.00106707     0.01811858
C      0.50587708    -0.39081493     1.43026410
O      1.50540671    -1.40895529     1.45488948
C      1.93058221    -0.04727199     1.41839400
H     -0.55276238     1.95390033     0.87846100
H     -0.53186228     1.90829564    -0.88997014
H      1.76981299     2.46327718    -0.90917526
H      1.79549321     2.52016435     0.85886748
H      3.13635411     0.41967941    -0.42997184
H     -0.80914230    -0.53171126    -0.39710432
H     -0.14379678    -0.30539433     2.29568115
H      2.48347441     0.32811766     2.27379528
      17
Molecule      19725 -1655.13089814   C1OC2CC1C1NC21
C     -0.00976274     1.53788379    -0.00484564
O      1.37582728     1.94292500     0.01377295
C      2.14620008     0.72120764     0.02718622
C      1.30681343    -0.21635213    -0.85006420
C      0.04340134    -0.00819027     0.01448012
C      0.55531865    -0.34322435     1.42077099
N      1.67553370    -1.30789530     1.47939822
C      1.95876743     0.14563727     1.43392074
H     -0.52734400     1.95785508     0.86648176
H     -0.48884417     1.92352481    -0.91384341
H      3.16149102     0.95587016    -0.29128869
H      1.19779387     0.17373211    -1.86384807
H      1.65871083    -1.24526075    -0.86546473
H     -0.87321017    -0.50198868    -0.30945783
H     -0.10168676    -0.23279098     2.27711482
H      1.77495843    -1.62298835     2.44145510
H      2.39664958     0.64731067     2.28905765
      16
Molecule      19726 -1592.74453424   C1OC2CC1C1OC21
C     -0.01024652     1.54057059    -0.00784598
O      1.37546647     1.94443312     0.01411481
C      2.14588295     0.72314499     0.02696415
C      1.30913938    -0.22226112    -0.84301617
C      0.04246870    -0.00677790     0.01420438
C      0.55914095    -0.33176723     1.42237512
O      1.65188040    -1.25371056     1.49694377
C      1.94666648     0.14964917     1.43744933
H     -0.52977227     1.96372805     0.86044467
H     -0.48603930     1.92259811    -0.91936007
H      3.16273628     0.95657380    -0.28573407
H      1.20413880     0.15431528    -1.86204743
H      1.66193205    -1.25134468    -0.84530821
H     -0.87479139    -0.50199408    -0.30359721
H     -0.09789297    -0.29843144     2.28638267
H      2.43197832     0.58488651     2.30454554
      15
Molecule      19727 -1468.93566099   C1OC2OC1C1NC21
C     -0.00908699     1.54890414    -0.00249412
O      1.38934136     1.89869308     0.03125484
C      2.06459375     0.63438902     0.02866124
O      1.24141245    -0.20570291    -0.74488815
C      0.04937140    -0.00001078     0.02402808
C      0.49842535    -0.36695810     1.44400895
N      1.58747780    -1.36240258     1.47853994
C      1.91318229     0.07816965     1.45101683
H     -0.52699176     1.97742977     0.86238061
H     -0.45983521     1.92870625    -0.92547458
H      3.05518261     0.73803790    -0.41040941
H     -0.78764018    -0.53682714    -0.41833636
H     -0.16730806    -0.22935033     2.28795505
H      1.68293015    -1.68958271     2.43798524
H      2.37972076     0.57733036     2.29100769
      14
Molecule      19728 -1405.78561806   C1OC2OC1C1OC21
C     -0.00972201     1.55059311    -0.00389339
O      1.38955485     1.89921443     0.03273590
C      2.06429592     0.63576341     0.02430006
O      1.24213095    -0.20801972    -0.74472314
C      0.04925023     0.00137191     0.01964908
C      0.50429419    -0.35789588     1.44395201
O      1.56490833    -1.30771344     1.49660588
C      1.90229604     0.07970842     1.45156700
H     -0.52822708     1.97995142     0.86003150
H     -0.45758645     1.92996679    -0.92774014
H      3.05664395     0.73765739    -0.41041616
H     -0.78930671    -0.53729818    -0.41638356
H     -0.16556401    -0.29831578     2.29526796
H      2.41772659     0.51084716     2.30207919
      18
Molecule      19729 -1831.46043142   C1C2CC3C=CC2C13
C     -0.03496323     1.57228389     0.06165123
C      1.50887500     1.42662587     0.00516675
C      1.77854201     0.80557818     1.38191858
C      0.86221176    -0.47217055     1.21440094
C      1.76472035    -1.51114101     0.57540273
C      2.04866384    -1.10059432    -0.66682413
C      1.24781137     0.13964625    -0.92912116
C      0.00535931     0.03077029     0.00323512
H     -0.47028829     2.06344790     0.93708091
H     -0.45835497     1.99690647    -0.85259285
H      2.15763349     2.23621602    -0.32754293
H      2.82073880     0.53820855     1.56813767
H      1.43713927     1.46575663     2.18529354
H      0.32546679    -0.77670676     2.11289000
H      2.20949844    -2.34350127     1.10783936
H      2.75423318    -1.54592449    -1.35733856
H      1.05296541     0.41586210    -1.96569845
H     -0.85439740    -0.58266596    -0.27205321
      16
Molecule      19730 -1642.29330942   C1C2OC3C2C=CC13
C      0.01347898     1.58915852     0.03978844
C      1.53517673     1.76619726     0.00477136
O      1.91535810     0.98000386     1.17671999
C      1.55710650    -0.14435463     0.35007200
C      2.06237000     0.57451235    -0.91885950
C      1.19836017     0.07815627    -2.03683744
C      0.03501870    -0.32800221    -1.50930116
C      0.03317261     0.01275895    -0.03518346
H     -0.37319658     1.96140970     0.99079250
H     -0.53098390     2.04321571    -0.79025576
H      1.96818693     2.76492257    -0.02447965
H      1.91810560    -1.11342042     0.69656667
H      3.14202732     0.60674321    -1.05472479
H      1.47984363     0.06562385    -3.08213178
H     -0.82296657    -0.71342868    -2.04720039
H     -0.69765578    -0.49449898     0.59217913
      16
Molecule      19731 -1642.43198901   C1C2OC3C=CC2C13
C     -0.04051422     1.57094801     0.06908070
C      1.48864763     1.37945535     0.01060514
O      1.76812364     0.77648805     1.26184910
C      0.90488930    -0.42185424     1.16697837
C      1.80306714    -1.47299728     0.55696070
C      2.03429511    -1.09457235    -0.70891539
C      1.21584970     0.12143433    -0.97606637
C     -0.00855077     0.02815623    -0.00614070
H     -0.43819521     2.05279995     0.96455956
H     -0.46180692     2.01146521    -0.83765796
H      2.21083041     2.16269980    -0.21211006
H      0.45731200    -0.61736504     2.14032491
H      2.29293320    -2.26288508     1.11138849
H      2.74778848    -1.52910886    -1.39821438
H      1.01089364     0.41319630    -2.00465523
H     -0.87061863    -0.59778497    -0.23469777
      17
Molecule      19732 -1647.26883200   C1C2C3COC2CN13
C     -0.03748971     1.48310220    -0.03189740
C      1.49631656     1.38429874    -0.01256542
C      1.24998434     0.10705818     0.82870965
C      2.37502942    -0.86226731     0.49374012
O      2.88255091    -0.38064989    -0.75997306
C      1.87590895     0.51536508    -1.24141059
C      0.54261755    -0.27689322    -1.35974925
N     -0.04467990    -0.03388907    -0.00243860
H     -0.45534789     1.88178669     0.89595727
H     -0.54698358     1.92915253    -0.89100755
H      2.17954240     2.18522595     0.27132370
H      1.00966165     0.22807218     1.88439179
H      3.17714272    -0.83192730     1.23988744
H      2.02225165    -1.89921345     0.40849010
H      2.25648598     1.01186906    -2.13313082
H     -0.14273219     0.09318498    -2.12641717
H      0.72627764    -1.33826341    -1.53745020
      20
Molecule      19733 -1969.53196740   C1C2CC3CCC2C13
C     -0.03987119     1.56947299     0.04640074
C      1.50633347     1.41877081     0.00988385
C      1.76606912     0.79001666     1.39342921
C      0.81159912    -0.43928896     1.25418760
C      1.63856853    -1.62129964     0.71637249
C      2.16644743    -1.07618027    -0.64568259
C      1.27243879     0.14754581    -0.89000517
C      0.00172643     0.02636672     0.00696770
H     -0.48550874     2.06720185     0.91365637
H     -0.44833118     1.99241767    -0.87523191
H      2.15810809     2.23516833    -0.30568283
H      2.80606159     0.49179113     1.55869457
H      1.48067779     1.46863242     2.20298698
H      0.22725456    -0.66731858     2.14766313
H      2.43897923    -1.91869765     1.40105963
H      1.00020378    -2.49839084     0.55856778
H      3.22668236    -0.80500292    -0.60014519
H      2.06365167    -1.81466137    -1.44642912
H      1.08392067     0.40270248    -1.93416298
H     -0.85926564    -0.58121336    -0.27693972
      18
Molecule      19734 -1781.45796689   C1C2CC3COC2C13
C     -0.03175410     1.57337158     0.04130024
C      1.51469367     1.42554958     0.00466423
C      1.78303244     0.78631821     1.38073480
C      0.83904659    -0.45026528     1.23074792
C      1.67563791    -1.56211412     0.58955941
O      2.10259459    -0.97959785    -0.65548161
C      1.26225897     0.13774787    -0.86831634
C     -0.00676465     0.02939458     0.01003143
H     -0.47094766     2.07407548     0.90811743
H     -0.44670895     1.99311602    -0.87876383
H      2.16620564     2.23723927    -0.31901097
H      2.82554549     0.49117592     1.52703140
H      1.49472589     1.45071449     2.20039546
H      0.29316876    -0.74777341     2.12650965
H      2.55913806    -1.83300946     1.17787617
H      1.09072306    -2.47415280     0.39626927
H      1.13455971     0.31699112    -1.93611666
H     -0.86722892    -0.57837102    -0.27026186
      18
Molecule      19735 -1780.50854507   C1C2CC3OCC2C13
C     -0.03242822     1.56849882     0.04121997
C      1.51465274     1.42371420     0.01651514
C      1.75984767     0.80719149     1.41038645
C      0.84586677    -0.43940211     1.22884627
O      1.63806087    -1.52248797     0.73538340
C      2.12945974    -1.09235728    -0.54478442
C      1.28821487     0.13906074    -0.87002010
C      0.00662197     0.02380920     0.00820499
H     -0.48566672     2.06906150     0.90254254
H     -0.43824839     1.98323652    -0.88501413
H      2.16543597     2.23710597    -0.30556396
H      2.78988738     0.50006277     1.60690048
H      1.43806837     1.47794040     2.21294215
H      0.31330552    -0.79016083     2.11252700
H      3.20548958    -0.87346450    -0.49189145
H      1.98376528    -1.90360797    -1.26806826
H      1.13136867     0.35090089    -1.92768426
H     -0.84433547    -0.59737261    -0.26975776
      18
Molecule      19736 -1781.47679218   C1C2OC3CCC2C13
C     -0.04548839     1.57113636     0.05450302
C      1.48466904     1.36629834     0.00022301
O      1.76042595     0.74523954     1.26752186
C      0.85759158    -0.39407063     1.20059341
C      1.69651661    -1.57261022     0.70283057
C      2.15200134    -1.06936105    -0.70054912
C      1.24070643     0.14083390    -0.94135804
C     -0.01545213     0.02507481    -0.00928695
H     -0.44560374     2.05919233     0.94618503
H     -0.45963888     2.01347362    -0.85438976
H      2.20925591     2.15712412    -0.19239018
H      0.35659345    -0.52787613     2.16158289
H      2.53038927    -1.77987726     1.37771579
H      1.08644693    -2.48070808     0.62803365
H      3.20818742    -0.78448130    -0.70583502
H      2.01736048    -1.83204770    -1.47286438
H      1.03897794     0.41139643    -1.97774533
H     -0.88339572    -0.59100574    -0.24275313
      16
Molecule      19737 -1591.16509291   C1C2OC3COC2C13
C     -0.03255142     1.57689867     0.04654154
C      1.49853768     1.37536950     0.00434866
O      1.76134908     0.74884221     1.27155975
C      0.88538312    -0.40244456     1.17761658
C      1.75054433    -1.50615274     0.57406991
O      2.06906067    -0.98630733    -0.73077349
C      1.23606063     0.13003623    -0.92013255
C     -0.02017550     0.03071006    -0.00726682
H     -0.43087663     2.06985102     0.93459582
H     -0.44497564     2.01579920    -0.86481997
H      2.22638670     2.16155822    -0.18743421
H      0.42223677    -0.61779479     2.14115230
H      2.67242347    -1.64916922     1.14488969
H      1.22500464    -2.46838048     0.48096654
H      1.09381541     0.33417292    -1.98031335
H     -0.88607912    -0.58665025    -0.23989406
      16
Molecule      19738 -1595.81493807   C1C2OC3OCC2C13
C     -0.04818955     1.57009911     0.04380167
C      1.48296396     1.37701955     0.00803191
O      1.74047513     0.76273490     1.28809521
C      0.89364940    -0.39590788     1.17884584
O      1.65561279    -1.48149450     0.72051561
C      2.12673873    -1.07876713    -0.58177808
C      1.25856654     0.13258864    -0.91885092
C     -0.00951939     0.02399707    -0.00709808
H     -0.45888235     2.05942092     0.92959818
H     -0.45835807     2.00381744    -0.87122136
H      2.20721864     2.16740035    -0.18324888
H      0.45696974    -0.65102505     2.14315718
H      3.19449073    -0.83300014    -0.53430694
H      1.98777747    -1.91163394    -1.27940833
H      1.09192682     0.35069915    -1.97235678
H     -0.86303815    -0.61289270    -0.23168782
      18
Molecule      19739 -1779.89170326   C1CC2CC3OC2C13
C     -0.04866643     1.61512578    -0.05491538
C      1.45660754     2.02835306     0.00093315
C      2.14167274     0.76536262     0.54773457
C      1.51743403     0.41677478     1.93457701
C      0.44811708    -0.55499624     1.39808681
O      1.28408392    -1.49865751     0.65972802
C      1.45272089    -0.39055890    -0.25561978
C      0.01229759     0.08824887     0.03976252
H     -0.62701051     2.05272611     0.76549682
H     -0.52449408     1.94045974    -0.98428062
H      1.82497163     2.26393685    -1.00452599
H      1.63746734     2.90795090     0.62556896
H      3.23120877     0.78321626     0.52223256
H      2.20417514    -0.11215913     2.59825979
H      1.11763926     1.29035382     2.45773551
H     -0.24804230    -1.02554157     2.09312353
H      1.83845566    -0.66342686    -1.23789955
H     -0.77496189    -0.47893866    -0.45527564
      16
Molecule      19740 -1590.87330100   C1OC2C3CC1C2O3
C     -0.01704164     1.56873493     0.01918757
O      1.36509048     1.98395047    -0.05916237
C      2.08210444     0.86685623    -0.51873525
C      2.29212620    -0.34749809     0.46010792
C      0.94874182    -0.39232420     1.21093545
C      0.06208491     0.04100506     0.00273689
C      1.13987593    -0.19089995    -1.11607316
O      2.02276237    -1.23822473    -0.66443876
H     -0.45375525     1.97060352     0.93878267
H     -0.57406162     1.97587740    -0.83774732
H      2.95935029     1.16149725    -1.09197356
H      3.21993519    -0.56566295     0.98809136
H      0.74180267    -1.40632647     1.55810869
H      0.88753419     0.30268088     2.05217611
H     -0.89117803    -0.47307221    -0.10978717
H      0.83170132    -0.26101813    -2.15815640
      16
Molecule      19741 -1589.54109840   C1OC2CC3OC2C13
C     -0.03662423     1.61058797    -0.08733505
O      1.33998514     2.01918232     0.02766743
C      2.04432249     0.89670256     0.55098357
C      1.47648667     0.52328539     1.94905971
C      0.45611433    -0.50555590     1.42086329
O      1.34981280    -1.41754548     0.70872746
C      1.46829976    -0.32927899    -0.23519878
C      0.01024780     0.09471940     0.04259252
H     -0.64744487     2.09134544     0.68958478
H     -0.41484992     1.93359800    -1.06357189
H      3.11168032     1.09838288     0.48376495
H      2.19838929     0.03157573     2.60404544
H      1.05430262     1.39576711     2.45312176
H     -0.22713634    -0.99915290     2.11132687
H      1.88193475    -0.59321646    -1.20671192
H     -0.76369250    -0.47923774    -0.46298059
      16
Molecule      19742 -1677.45329248   C1=CC2C3C=CC2C13
C     -0.02223524     1.48489262    -0.02223560
C      1.26968776     1.82068601    -0.03365924
C      1.99012685     0.47435217     0.01832002
C      1.15887543    -0.44298580    -0.97226851
C      1.53339305    -1.86517463    -0.55818686
C      1.53177239    -1.81337745     0.77570478
C      1.15861935    -0.36281562     1.07732483
C      0.00499814    -0.04152356     0.03824631
H     -0.90235762     2.11219515    -0.04765816
H      1.73244167     2.79702310    -0.07101641
H      3.08077792     0.43939716     0.02000312
H      1.08156416    -0.18563244    -2.02987738
H      1.74289235    -2.69392115    -1.22004774
H      1.73963866    -2.58827070     1.50034438
H      1.08069995    -0.02372788     2.11158413
H     -0.93042054    -0.60300957     0.05991307
      18
Molecule      19743 -1825.68357925   C1CC2C3C=CC2C13
C     -0.02107924     1.50138231    -0.01510146
C      1.50971640     1.81084364    -0.02976358
C      2.05394236     0.38521268     0.01905125
C      1.16240525    -0.45692578    -0.97242405
C      1.45708814    -1.89566200    -0.56756552
C      1.46043259    -1.84870300     0.76735083
C      1.16741566    -0.38504671     1.07158343
C      0.03214494    -0.02350772     0.03837560
H     -0.53010847     1.93008337     0.85402889
H     -0.53449579     1.86812349    -0.90963021
H      1.82381764     2.34479797    -0.93226885
H      1.82817726     2.40689758     0.83138620
H      3.13644384     0.24018699     0.02150263
H      1.10019259    -0.19926827    -2.03189720
H      1.61905945    -2.72867588    -1.23691829
H      1.62587470    -2.63266034     1.49276130
H      1.11033824    -0.05358996     2.11063098
H     -0.90879138    -0.57759375     0.06016240
      16
Molecule      19744 -1636.40287804   C1OC2C3C=CC2C13
C      0.00266137     1.49585789    -0.02053232
O      1.42231887     1.78271027    -0.03730470
C      1.97476911     0.49050671     0.00871963
C      1.15191457    -0.42224359    -0.98619184
C      1.55609664    -1.82117278    -0.57272377
C      1.56177005    -1.77110476     0.76488935
C      1.16067609    -0.34504861     1.07603154
C      0.01835588    -0.02358771     0.03627740
H     -0.45850511     1.96528180     0.85633684
H     -0.46608186     1.89856015    -0.92609487
H      3.06465998     0.52628275     0.00274945
H      1.07429841    -0.16275196    -2.04239541
H      1.81513950    -2.63270968    -1.23743124
H      1.82669332    -2.53076192     1.48618537
H      1.09194323    -0.00729718     2.11050048
H     -0.93339539    -0.55620626     0.06025865
      20
Molecule      19745 -1971.09760352   C1CC2C3CCC2C13
C     -0.02103454     1.50005780    -0.01521463
C      1.51060271     1.79920224    -0.03017334
C      2.04251084     0.36279622     0.01723042
C      1.14329626    -0.43868260    -0.97977652
C      1.43429300    -1.91388564    -0.68392005
C      1.43916981    -1.86061296     0.87581168
C      1.14966790    -0.36860682     1.07213843
C      0.02755563    -0.03074517     0.03691471
H     -0.52689102     1.93020805     0.85485258
H     -0.53236544     1.86998159    -0.90944156
H      1.82826468     2.33100955    -0.93250848
H      1.83372784     2.39128742     0.83178367
H      3.12661379     0.22212582     0.01869604
H      1.07370382    -0.13463012    -2.02752580
H      0.66082398    -2.57848141    -1.08140238
H      2.39333742    -2.24010400    -1.09836275
H      0.66832526    -2.49637658     1.32252242
H      2.40083949    -2.15800119     1.30556225
H      1.08644619     0.00621421     2.09711737
H     -0.92373421    -0.56894863     0.05822158
      18
Molecule      19746 -1779.53778792   C1CC2C3COC2C13
C     -0.02071365     1.50328941    -0.01514726
C      1.51241418     1.80557709    -0.02879301
C      2.05303968     0.37635738     0.01779209
C      1.15198404    -0.44803852    -0.96777874
C      1.44002375    -1.89071275    -0.56453968
O      1.42866146    -1.76819079     0.87385819
C      1.15649046    -0.38020365     1.04271556
C      0.02246818    -0.02401206     0.03585045
H     -0.52699935     1.93300223     0.85482094
H     -0.53143723     1.87529463    -0.90841838
H      1.82833519     2.34054898    -0.92943766
H      1.83254089     2.39825529     0.83380287
H      3.13430800     0.22870623     0.03216217
H      1.09566318    -0.21035018    -2.03142021
H      0.66807662    -2.59999847    -0.88807394
H      2.41775564    -2.25501323    -0.90363890
H      1.11696491    -0.13189766     2.10386449
H     -0.92142903    -0.57096543     0.06823157
      16
Molecule      19747 -1586.73173851   C1OC2C3COC2C13
C     -0.00341918     1.49547381    -0.01980704
O      1.41344871     1.78626336    -0.03509950
C      1.98228186     0.48830110     0.00681925
C      1.16156029    -0.40759258    -0.98006363
C      1.54002164    -1.82235986    -0.56712203
O      1.52547675    -1.69594575     0.87374957
C      1.16891620    -0.33482232     1.04769363
C      0.01938957    -0.02511317     0.03141738
H     -0.47070547     1.95606495     0.85921610
H     -0.47792106     1.90059010    -0.92207094
H      3.07027767     0.53865008     0.00607961
H      1.09438987    -0.16904193    -2.04141231
H      0.81632400    -2.58389545    -0.88284480
H      2.53824327    -2.12504860    -0.90639882
H      1.11975005    -0.07611390     2.10453702
H     -0.92680047    -0.56514202     0.06253728
      16
Molecule      19748 -1676.45053235   O=C1C2C3CC1CC23
O     -0.00110538     0.00438491     0.00476471
C     -0.03056866     1.20566768     0.01070045
C     -1.20017025     2.14480546     0.03046413
C     -0.69499901     3.37991598     0.78002358
C      0.74589195     3.09361664     1.21462864
C      1.13979305     2.21606096    -0.00007710
C      0.71409258     3.10474234    -1.19581754
C     -0.71479740     3.38684257    -0.72072933
H     -2.22927258     1.81729651     0.04252722
H     -1.37756950     3.97852521     1.36829379
H      1.34961282     4.00386198     1.29312085
H      0.80789563     2.54880071     2.16200325
H      2.13466693     1.77953103    -0.01521646
H      1.31564291     4.01574730    -1.28180410
H      0.75101720     2.56870118    -2.14948621
H     -1.41257596     3.99077209    -1.28523942
      15
Molecule      19749 -1548.76176805   O=C1C2C3CC1CN23
O     -0.00177003     0.00837190     0.00887135
C     -0.01942593     1.20812275     0.00960475
C     -1.18662156     2.16023937     0.03285749
C     -0.68644270     3.35325095     0.79791199
C      0.75495252     3.07546121     1.23368687
C      1.14337236     2.22467628     0.00059622
C      0.64117011     3.13196384    -1.13539742
N     -0.75620383     3.40221064    -0.66870594
H     -2.22056033     1.85105668    -0.03538026
H     -1.35670115     4.00119703     1.34938519
H      1.34825996     3.99033400     1.32655779
H      0.81394838     2.51869176     2.17309555
H      2.14428540     1.80740236    -0.05263374
H      1.18403106     4.07745456    -1.22078273
H      0.61492662     2.64291054    -2.11320513
      14
Molecule      19750 -1481.20849118   O=C1C2C3CC1OC23
O      0.00797630     0.00716147     0.03358135
C     -0.03620978     1.20523240     0.00632605
C     -1.19471117     2.15603735     0.01083844
C     -0.67664236     3.37554765     0.81573277
C      0.75685911     3.05937703     1.25705864
C      1.11758445     2.24732720    -0.00759128
O      0.71454908     3.10894508    -1.08477103
C     -0.61730429     3.38382364    -0.67594212
H     -2.23031584     1.85537917    -0.03284303
H     -1.35583152     3.99741150     1.38190376
H      1.36915706     3.95823401     1.36781174
H      0.81423099     2.45688530     2.16768595
H      2.12922124     1.88192744    -0.15161939
H     -1.17249793     4.03077003    -1.33916535
      12
Molecule      19751 -1288.15896810   O=C1C2C3OC1OC23
O      0.01461255     0.01083895     0.00409371
C     -0.03858654     1.20575628     0.01032429
C     -1.19014408     2.16967610     0.02981051
C     -0.58339875     3.36919950     0.77327519
O      0.75632939     3.05306648     1.14004611
C      1.09810567     2.27236396     0.00153991
O      0.72795261     3.06446499    -1.12008597
C     -0.60213487     3.37665287    -0.71664301
H     -2.23209570     1.89234796     0.04158525
H     -1.11008924     4.02472410     1.44950888
H      2.14109876     1.97658072    -0.01304434
H     -1.14559215     4.03883948    -1.37282201
      20
Molecule      19752 -1977.25158888   CC1C2C3CC1CC23
C     -0.13559112     1.56352841    -0.01718316
C      0.03009573     0.04435689     0.00071852
C      0.91670412    -0.52873125    -1.10578634
C      2.32792977    -0.62819486    -0.55270782
C      2.28526736    -0.12507262     0.88666601
C      0.83119444    -0.56004436     1.18986021
C      0.87363984    -2.05704779     0.79631703
C      1.44223274    -1.86075924    -0.60748661
H      0.82697378     2.08274010    -0.03383029
H     -0.69025520     1.88003680    -0.90736232
H     -0.69329007     1.91119972     0.85949442
H     -0.96701390    -0.41477196    -0.03184959
H      0.72697445    -0.34409033    -2.15570734
H      3.19848348    -0.52419324    -1.18687999
H      3.00910554    -0.63184509     1.53438222
H      2.44629071     0.95289397     0.97771287
H      0.45328363    -0.33164920     2.18667967
H      1.52914009    -2.64726727     1.44591647
H     -0.11954775    -2.51912336     0.79500824
H      1.64883934    -2.68417630    -1.27858443
      19
Molecule      19753 -1852.17326397   CC1C2C3CC1CN23
C     -0.14208676     1.56633934    -0.01669430
C      0.03426837     0.04856486     0.01586142
C      0.93722639    -0.51950353    -1.07841341
C      2.32220422    -0.60955330    -0.53237366
C      2.28692553    -0.10713406     0.90619221
C      0.83760313    -0.55522658     1.19983333
C      0.92373694    -2.01956749     0.73008276
N      1.47816965    -1.83030393    -0.63707958
H      0.81521135     2.09521452    -0.00887162
H     -0.67482145     1.87220196    -0.92360575
H     -0.72748474     1.91303888     0.84147083
H     -0.95777714    -0.41933375    -0.02829696
H      0.71638990    -0.40711376    -2.13370701
H      3.21184428    -0.57486690    -1.14922656
H      3.01689514    -0.60948243     1.54922732
H      2.44554723     0.97127154     0.98649069
H      0.45220638    -0.36872522     2.20140823
H      1.60406265    -2.63553427     1.32602691
H     -0.04751924    -2.52034266     0.67207387
      18
Molecule      19754 -1786.04380609   CC1C2C3CC1OC23
C     -0.14670268     1.56713351    -0.01694061
C      0.03508022     0.05108755    -0.00948467
C      0.94697254    -0.52768018    -1.09052873
C      2.36273000    -0.60371113    -0.50164720
C      2.28413823    -0.07899279     0.92713040
C      0.83680734    -0.55806519     1.17238728
O      0.90528958    -1.94975306     0.81066880
C      1.45663850    -1.81308098    -0.48864771
H      0.80846207     2.09827283    -0.05632815
H     -0.72739744     1.87894689    -0.89121273
H     -0.68765569     1.90562391     0.87389320
H     -0.94655473    -0.43634639    -0.04217943
H      0.76278864    -0.40699649    -2.14984837
H      3.25241222    -0.54641586    -1.11361598
H      2.98853126    -0.57795667     1.59859250
H      2.40605499     1.00244269     1.01666265
H      0.42165246    -0.45684309     2.17333761
H      1.62485713    -2.74439603    -1.00998993
      16
Molecule      19755 -1598.43667263   CC1C2C3OC1OC23
C     -0.07401813     1.55469379     0.00936050
C      0.02305594     0.03309306    -0.01421386
C      0.95057198    -0.55430180    -1.07554681
C      2.31026551    -0.61955610    -0.38480933
O      2.15531262    -0.13276099     0.93635207
C      0.82524832    -0.59101600     1.15735802
O      0.86278770    -1.97567857     0.82938855
C      1.44704676    -1.85386379    -0.45592981
H      0.91774084     2.00413888     0.10289356
H     -0.53681353     1.93154928    -0.90804007
H     -0.68518374     1.89632409     0.85192861
H     -0.96771809    -0.42977131    -0.05437660
H      0.82705794    -0.40556323    -2.13899669
H      3.28287182    -0.46546941    -0.82700068
H      0.51692280    -0.43286803     2.18728614
H      1.66289615    -2.78428789    -0.95914046
      19
Molecule      19756 -1853.89201241   CC1C2CC3C(C2)N13
C     -0.12514825     1.55003051     0.04586541
C      0.04472097     0.03815049    -0.01125377
C      0.96297010    -0.55059101    -1.11106080
C      2.35620421    -0.11043949    -0.61104483
C      2.17061117    -0.58988257     0.82405549
C      1.29779640    -1.79746458     0.77428162
C      0.94467889    -2.03783667    -0.69129085
N      0.73368331    -0.49188401     1.19917674
H      0.83149007     2.07060743     0.14105458
H     -0.62591629     1.91613111    -0.85654594
H     -0.73546339     1.82426555     0.91114906
H     -0.94774259    -0.42651031    -0.06045892
H      0.71185074    -0.32562624    -2.14659822
H      3.16876360    -0.63762380    -1.12161844
H      2.53925043     0.96358370    -0.69484763
H      2.89583584    -0.40778586     1.60753917
H      1.32548132    -2.58994753     1.51237826
H     -0.03479353    -2.50780967    -0.82547986
H      1.69601808    -2.64234325    -1.20975398
      18
Molecule      19757 -1791.59224482   OC1C2C3CC1CC23
O      0.14142101     1.40460662     0.16046445
C      0.04813330     0.00011574     0.01437550
C     -1.36153477    -0.53526464    -0.20962925
C     -1.57218780    -0.58917616    -1.71667661
C     -0.28402798    -0.09407299    -2.37168831
C      0.68553586    -0.59191841    -1.27572973
C      0.28478965    -2.07877396    -1.14666022
C     -1.21415761    -1.84824906    -0.95075787
H     -0.48476965     1.80796823    -0.44897824
H      0.51947176    -0.41687824     0.91079793
H     -2.16911438    -0.34625040     0.48552837
H     -2.55000171    -0.45184730    -2.15901121
H     -0.09327404    -0.56275486    -3.34259950
H     -0.24919779     0.99220522    -2.50957053
H      1.74260419    -0.37283462    -1.41780273
H      0.51486191    -2.66203006    -2.04462134
H      0.75643326    -2.56867158    -0.28800427
H     -1.92087699    -2.65740180    -0.82097925
      17
Molecule      19758 -1665.30972924   OC1C2C3CC1CN23
O     -0.04755969     1.44196807     0.04446674
C      0.02485624     0.02998966    -0.02349150
C     -1.36784022    -0.54501762    -0.24406786
C     -1.58803611    -0.61124889    -1.71548676
C     -0.33300997    -0.07476006    -2.39473073
C      0.65608532    -0.55744273    -1.31435207
C      0.21696101    -2.02237676    -1.15922302
N     -1.24684701    -1.84171904    -0.95273557
H      0.83910672     1.77865883     0.20714613
H      0.50244644    -0.38033896     0.87862679
H     -2.15914423    -0.43844142     0.48721342
H     -2.57042118    -0.57383517    -2.16917834
H     -0.14675070    -0.52526853    -3.37442567
H     -0.35105105     1.01288998    -2.49149653
H      1.71530903    -0.35936122    -1.47639282
H      0.39801609    -2.63451308    -2.04780428
H      0.65389778    -2.52552058    -0.29074908
      16
Molecule      19759 -1599.15956354   OC1C2C3CC1OC23
O     -0.03746427     1.44370028     0.05524818
C     -0.00020725     0.03084652    -0.00226178
C     -1.38131161    -0.55311588    -0.23972344
C     -1.58367737    -0.60758747    -1.75800215
C     -0.31875275    -0.04126605    -2.39414797
C      0.63236223    -0.55945972    -1.29798566
O      0.29905115    -1.95012764    -1.18502628
C     -1.10526113    -1.82378427    -1.00362038
H      0.85144749     1.75668343     0.25145073
H      0.47568750    -0.39819551     0.89035055
H     -2.19380831    -0.44313969     0.46466964
H     -2.56268167    -0.54783010    -2.21277426
H     -0.09631680    -0.47963759    -3.37062967
H     -0.31696017     1.04823701    -2.45663234
H      1.70553578    -0.44255394    -1.43978869
H     -1.63294574    -2.76013065    -0.89386789
      14
Molecule      19760 -1411.80782644   OC1C2C3OC1OC23
O      0.09553511     1.39233007     0.11478156
C      0.01231792    -0.00710799     0.04685113
C     -1.37593803    -0.57471577    -0.25304207
C     -1.42981369    -0.57265369    -1.77697954
O     -0.18768173    -0.07199580    -2.25899532
C      0.65065028    -0.61037552    -1.23324001
O      0.31924995    -1.98383605    -1.16335463
C     -1.08978098    -1.84160077    -1.04121827
H     -0.16580979     1.72323791    -0.75425340
H      0.45912863    -0.41438783     0.95544526
H     -2.23449982    -0.43368275     0.38693417
H     -2.28370264    -0.38320045    -2.40935222
H      1.70199904    -0.44840979    -1.45157828
H     -1.64847274    -2.76529844    -1.02708649
      18
Molecule      19761 -1850.03533921   C1C2C3CC1C=CC23
C     -0.00437556     1.54673960     0.01055600
C      1.47176937     1.90042608     0.02623472
C      2.21025269     0.73271321     0.62259426
C      1.18182357    -0.32891532     0.96846048
C      0.03096496    -0.01147469    -0.03457122
C      0.48704052    -0.42598716    -1.41099222
C      1.64741446     0.10182060    -1.81441157
C      2.33790554     1.01649240    -0.87846920
H     -0.48210850     1.89345973     0.93444583
H     -0.55017976     1.96981652    -0.83856255
H      1.78395552     2.92556766     0.18711003
H      3.09024463     0.86002271     1.24199932
H      1.55138509    -1.35323929     0.85853614
H      0.83890208    -0.19536379     2.00121619
H     -0.91869546    -0.46683728     0.24978269
H     -0.10018900    -1.10687926    -2.01704868
H      2.09208449    -0.11068681    -2.78115783
H      3.27915292     1.44804236    -1.19902238
      16
Molecule      19762 -1658.54517716   C1C2C3OC1C=CC23
C     -0.00550402     1.56943397     0.00890850
C      1.48104300     1.86507288     0.01620540
C      2.10447649     0.63463559     0.58860012
O      1.11773696    -0.31348843     0.86613920
C      0.02402624     0.01764810    -0.03493592
C      0.41881607    -0.43038640    -1.41644711
C      1.59232149     0.05864989    -1.83570821
C      2.31287936     0.94510459    -0.90412502
H     -0.46132429     1.92586559     0.93807440
H     -0.54852985     1.98562414    -0.84288096
H      1.84850820     2.86234986     0.22002549
H      2.93864607     0.59566089     1.27660412
H     -0.87177320    -0.46609049     0.35287455
H     -0.19214669    -1.11898743    -1.98730822
H      2.04138847    -0.20355701    -2.78797553
H      3.28846660     1.31899633    -1.19150927
      14
Molecule      19763 -1468.93942604   O1C2C3OC1C=CC23
O      0.01058066     1.44426067     0.00540426
C      1.36428367     1.78971347     0.02945463
C      2.08213503     0.62227175     0.60198250
O      1.10735388    -0.33942104     0.88014714
C      0.03786961     0.00591457    -0.01823450
C      0.40331944    -0.44719886    -1.40038538
C      1.56667632     0.05425902    -1.83651305
C      2.26834340     0.94333877    -0.90336161
H      1.54763620     2.83777479     0.21701745
H      2.90624182     0.62827718     1.30058290
H     -0.90043007    -0.37471929     0.38207943
H     -0.23512985    -1.11568764    -1.96299063
H      1.98850523    -0.16451019    -2.81150588
H      3.21541172     1.38648102    -1.18721331
      20
Molecule      19764 -1980.30504996   C1C2C3CC1CCC23
C      0.05576057     1.57187370    -0.09081085
C      1.54256089     1.87003565     0.04937283
C      2.16781976     0.70385545     0.79455769
C      1.05321387    -0.28849627     1.09791998
C      0.01172292     0.02874410    -0.00027485
C      0.48425419    -0.57179568    -1.33661504
C      1.90179479    -0.05299042    -1.71400875
C      2.46027731     0.91115684    -0.67383512
H     -0.49961392     2.03191191     0.73541482
H     -0.38015715     1.94155264    -1.02648856
H      1.86919264     2.89022796     0.21854422
H      2.96046102     0.85487318     1.51913494
H      1.37693911    -1.33561628     1.06753288
H      0.64318851    -0.09958643     2.09737749
H     -0.98471034    -0.34698221     0.24780588
H      0.48704244    -1.66462740    -1.26143474
H     -0.23530047    -0.31723048    -2.12234809
H      2.59598835    -0.89320537    -1.83013489
H      1.87634356     0.44910277    -2.68797174
H      3.45035718     1.29592610    -0.90243622
      18
Molecule      19765 -1787.97465273   C1C2C3CC1COC23
C      0.03141650     1.57285941    -0.03526579
C      1.51778444     1.88554901     0.06055874
C      2.18242048     0.69346663     0.76373830
C      1.08093406    -0.30954412     1.07509895
C      0.03207445     0.02823023    -0.00769623
C      0.54881675    -0.47979335    -1.35737857
O      1.83669333     0.05365857    -1.67025711
C      2.38016379     0.92311597    -0.70999358
H     -0.50770396     1.98625029     0.82492108
H     -0.43532839     1.96766832    -0.94467449
H      1.85103214     2.90505849     0.22027756
H      3.01277102     0.82137766     1.44939139
H      1.41512925    -1.35127968     1.01305223
H      0.68067610    -0.14523322     2.08220333
H     -0.95220905    -0.40343476     0.19084768
H      0.62460214    -1.57661424    -1.35079125
H     -0.14370863    -0.19851746    -2.16366414
H      3.35140518     1.26334141    -1.05122713
      18
Molecule      19766 -1790.58069955   C1C2C3CC1OCC23
C      0.03154228     1.53235172    -0.09731760
C      1.51332717     1.86335204     0.01667456
C      2.17290607     0.72863309     0.78766225
C      1.08375500    -0.27783421     1.13264589
C      0.05331440    -0.00511588     0.01842434
O      0.49632437    -0.58167425    -1.20907487
C      1.78021049    -0.12934584    -1.64185094
C      2.40872839     0.87855932    -0.69607733
H     -0.53426412     1.98128771     0.72770585
H     -0.42750701     1.84690159    -1.03953540
H      1.83636090     2.89096616     0.13627819
H      2.98600451     0.91316548     1.48009685
H      1.41386816    -1.32094384     1.11291661
H      0.65830317    -0.07033155     2.12172524
H     -0.92685679    -0.44709239     0.20646676
H      2.43720041    -1.00530925    -1.74794673
H      1.67107415     0.31264249    -2.64332212
H      3.38594975     1.23376299    -1.00930393
      18
Molecule      19767 -1790.30961546   C1C2C3CCC1OC23
C      0.07429869     1.59625329     0.13857072
C      1.56464248     1.82851571    -0.05562126
C      2.45238079     0.80831716     0.65020232
C      1.84823345    -0.07493922     1.73440837
C      0.44939120    -0.61168548     1.31801656
C      0.00116376     0.05750008     0.01436855
O      0.95748876    -0.27104828    -1.00674951
C      2.04270578     0.59946210    -0.78541933
H     -0.31184173     1.94127315     1.10302122
H     -0.49508399     2.08868564    -0.65646753
H      1.93793641     2.82082753    -0.27798578
H      3.48206488     1.11370718     0.81266293
H      2.52474874    -0.91028607     1.94312315
H      1.77878547     0.49912492     2.66561457
H      0.48569427    -1.69158767     1.14792932
H     -0.29226504    -0.43265107     2.10405135
H     -0.97057519    -0.31466935    -0.31766076
H      2.75167747     0.59775661    -1.60400902
      17
Molecule      19768 -1664.16389695   C1C2C3COC1CN23
C      0.02434982     1.53354086     0.10939603
C      1.51036348     1.82892063    -0.00719251
C      2.39883445     0.84171797     0.65910959
C      1.80822342    -0.22211994     1.56626057
O      0.46487719    -0.56283083     1.23535779
C      0.03666790    -0.00079689    -0.00394005
C      1.10305174    -0.23644668    -1.08501604
N      2.17048746     0.74938187    -0.79630762
H     -0.42016469     1.85826432     1.05359837
H     -0.52962027     1.99625817    -0.71542075
H      1.85214189     2.84091263    -0.19957947
H      3.41118147     1.13785378     0.92652913
H      2.43463559    -1.12689777     1.51791072
H      1.82907157     0.12531183     2.60829744
H     -0.93663872    -0.44552878    -0.21785696
H      1.49739222    -1.25637845    -1.05957727
H      0.71254303    -0.04035754    -2.08921457
      16
Molecule      19769 -1603.78179829   C1C2C3COC1OC23
C      0.04019633     1.54674380     0.13116256
C      1.52623186     1.82979598    -0.01239673
C      2.39866555     0.79044415     0.67952377
C      1.73292675    -0.17505823     1.64574612
O      0.44143236    -0.59806268     1.19214412
C      0.04763557     0.01136956    -0.01404740
O      0.99448223    -0.25352894    -1.03983609
C      2.05582518     0.64195648    -0.77727224
H     -0.39291339     1.84093307     1.09011590
H     -0.52841868     2.01774719    -0.67707360
H      1.89071598     2.83617776    -0.17544639
H      3.41206846     1.07942732     0.93948273
H      2.35388296    -1.07212673     1.76734908
H      1.62314154     0.28657738     2.63747651
H     -0.90032505    -0.44706551    -0.29503709
H      2.78680500     0.68142585    -1.57420296
      16
Molecule      19770 -1595.87706151   C1C2C3OC1COC23
C      0.05167111     1.59289831    -0.05287331
C      1.54763482     1.84110413     0.07241375
C      2.07905956     0.56685809     0.71353522
O      1.00516439    -0.31048351     0.96659048
C      0.02244029     0.04943131    -0.01460457
C      0.49537603    -0.51459730    -1.35251604
O      1.72588360     0.09617335    -1.74851700
C      2.35288836     0.84312111    -0.73985426
H     -0.48977373     2.02313976     0.79475156
H     -0.37974054     1.98017304    -0.98058471
H      1.93100374     2.82806679     0.30183159
H      2.85263212     0.51801018     1.46998525
H     -0.93251694    -0.38608389     0.28553362
H      0.63855215    -1.59906760    -1.25388553
H     -0.24116483    -0.32946806    -2.14520787
H      3.35959311     1.10819982    -1.04310737
      16
Molecule      19771 -1601.50770397   C1CC2OC3C1C3O2
C      0.02161791     1.49963152    -0.19538022
C      1.40635710     2.11146135     0.16393069
C      2.30236951     1.01688426     0.73937769
O      1.67548058     0.44575363     1.88375762
C      0.75788018    -0.47900145     1.34110031
C     -0.01770827     0.01335031     0.13231824
C      1.25560248    -0.79604341    -0.03698988
O      2.43202138    -0.03616111    -0.21092253
H     -0.77558670     2.01185339     0.35278645
H     -0.19340269     1.64100241    -1.25941601
H      1.89497576     2.53594062    -0.71796459
H      1.30860154     2.90954591     0.90566814
H      3.29892094     1.36571185     1.01905214
H      0.37620301    -1.18153079     2.06972445
H     -0.94605129    -0.50770261    -0.08310078
H      1.30415969    -1.77263321    -0.49962634
      15
Molecule      19772 -1471.74627590   C1NC2C3OC1OC23
C     -0.02430299     1.51318063    -0.09927576
N      1.29738164     2.08887461     0.23182002
C      2.25345455     1.09739800     0.67000702
C      2.24671606    -0.28856661     0.03613833
O      1.08679332    -0.52809920    -0.73805800
C      0.02785486    -0.00577610     0.05894288
O      0.35845619    -0.30782845     1.40687936
C      1.75137176    -0.10009292     1.44888071
H     -0.79775539     1.90794552     0.57333596
H     -0.31250735     1.76064676    -1.12630530
H      1.67291901     2.57197769    -0.57503879
H      3.20996937     1.50964167     0.97716766
H      3.10944228    -0.85699369    -0.28674756
H     -0.90640775    -0.50613753    -0.20327037
H      2.21453951    -0.47080818     2.35346230
      14
Molecule      19773 -1404.63225566   C1OC2C3OC1OC23
C     -0.00489156     1.52432696    -0.08344025
O      1.26283950     2.08425994     0.27240403
C      2.21955581     1.13592605     0.64835422
C      2.24735019    -0.21646557    -0.03465987
O      1.07948329    -0.49480530    -0.77880797
C      0.03945573     0.00604783     0.04932857
O      0.39763774    -0.32562011     1.38350747
C      1.79233858    -0.10353892     1.40826370
H     -0.77640379     1.93449621     0.58048688
H     -0.24070956     1.80157550    -1.11871207
H      3.15800785     1.61376060     0.90690207
H      3.13148445    -0.71577189    -0.40847646
H     -0.90312694    -0.47936250    -0.20991645
H      2.28191761    -0.50489143     2.28574208
      14
Molecule      19774 -1401.04792157   N=C1C2OC2C2CN12
N     -0.10340242     1.26085586    -0.12707134
C     -0.02640540     0.00442938    -0.00376784
C     -1.22037880    -0.89098592     0.17105201
O     -1.32743880    -1.85550089    -0.89795854
C     -0.70470244    -2.26208273     0.31947269
C      0.80818074    -2.18344461     0.28225231
C      1.44473725    -1.75570308    -0.98766862
N      1.18616333    -0.76482516     0.08731981
H      0.83522242     1.66259818    -0.19737535
H     -2.15481188    -0.50842335     0.56741156
H     -1.20887816    -3.04043208     0.88309553
H      1.36515349    -2.73089510     1.03625913
H      2.49878365    -1.95428909    -1.15579861
H      0.81647160    -1.71925230    -1.87004586
      16
Molecule      19775 -1654.59186751   O=C1C2CC2C2CC12
O      0.00181816     0.01458789     0.00282076
C     -0.01460288     1.22141283     0.01915282
C     -1.26400225     2.07278788    -0.05154392
C     -1.52740768     3.13041769     1.00916555
C     -0.81618150     3.50623269    -0.25574150
C      0.71516708     3.52737430    -0.27829838
C      1.47343431     3.17184990     0.96496435
C      1.20819835     2.10691896    -0.08795557
H     -2.11543999     1.62497799    -0.54950699
H     -2.56356408     3.43744936     1.10401968
H     -1.00114519     3.09535714     1.95432102
H     -1.32286282     4.15321178    -0.96155774
H      1.18279318     4.18780207    -0.99846883
H      2.50306621     3.50739942     1.02938874
H      0.97640035     3.12266641     1.92519268
H      2.05663914     1.68257670    -0.61095565
      15
Molecule      19776 -1533.50136527   O=C1C2CC2C2CN12
O     -0.02807079     0.00265570     0.09465400
C     -0.04966590     1.20082202     0.03381895
C     -1.27821605     2.08308350    -0.03654163
C     -1.55181262     2.90816474     1.20850084
C     -0.78655458     3.51018706     0.06776474
C      0.73150778     3.42189169     0.05732571
C      1.50451346     2.79215272     1.16083056
N      1.13863483     2.01444551    -0.04584518
H     -2.11143491     1.75218918    -0.64371701
H     -2.57816690     3.23433835     1.33629128
H     -1.05585422     2.66323709     2.14004424
H     -1.23717094     4.31129344    -0.50423949
H      1.24586701     4.10474807    -0.61299013
H      2.56780691     2.99287617     1.25905131
H      1.00985844     2.54990499     2.09532768
      15
Molecule      19777 -1530.14356210   O=C1C2CC2C2NC12
O      0.01236284     0.00713023    -0.03636918
C     -0.01409028     1.21238470     0.00527553
C     -1.25453147     2.06955302    -0.01494191
C     -1.45149582     3.16561997     1.02540673
C     -0.81671314     3.50003710    -0.28848061
C      0.71147333     3.49952587    -0.32920983
N      1.33740946     3.12931668     0.95056666
C      1.20434863     2.11180144    -0.12955313
H     -2.13588597     1.62013993    -0.45587152
H     -2.48091954     3.47115478     1.17614836
H     -0.82705524     3.16878768     1.90838036
H     -1.33968944     4.11920996    -1.00683785
H      1.21835876     4.19781789    -0.98518370
H      2.30381799     3.44783967     0.96556881
H      2.09583431     1.69753220    -0.58630213
      14
Molecule      19778 -1467.16733930   O=C1C2CC2C2OC12
O      0.01550462     0.00608176    -0.03979283
C     -0.01498172     1.21021119     0.00433480
C     -1.25418395     2.06934069    -0.00091018
C     -1.43395757     3.17789856     1.02661800
C     -0.81875588     3.49556782    -0.30239965
C      0.70581121     3.48577242    -0.34036088
O      1.30881275     3.11393327     0.89967911
C      1.20458109     2.11530320    -0.13383695
H     -2.14254492     1.61916744    -0.42615482
H     -2.45955113     3.48994194     1.18895599
H     -0.79794450     3.19247408     1.90117896
H     -1.34453733     4.10838754    -1.02374094
H      1.24481946     4.22686887    -0.92261721
H      2.13873294     1.70694258    -0.50723824
      15
Molecule      19779 -1524.84675467   O=C1C2CC2N2CC12
O      0.01447839     0.03027698     0.08735242
C     -0.01852843     1.23370448     0.05011184
C     -1.25754890     2.09126564    -0.07238002
C     -1.50454079     3.17137334     0.97078175
C     -0.75752849     3.50131323    -0.28561599
N      0.72125312     3.51837464    -0.33455934
C      1.43275993     3.22691497     0.90825617
C      1.18798045     2.14380256    -0.08974371
H     -2.10319922     1.65124624    -0.58630178
H     -2.52673390     3.52988133     1.03048097
H     -1.01145601     3.11855138     1.93249447
H     -1.21072083     4.17136388    -1.00622954
H      2.42885099     3.65685414     0.96762110
H      0.90364586     3.20853571     1.85395944
H      2.00713291     1.75936475    -0.69092060
      14
Molecule      19780 -1408.35150428   O=C1C2NC2C2CN12
O     -0.04263049    -0.00797329     0.05092829
C     -0.04852960     1.19034777     0.01302454
C     -1.27019056     2.09069510    -0.07501934
N     -1.40534429     2.85887655     1.19458223
C     -0.78174571     3.48777986     0.02070954
C      0.73482884     3.41919938     0.03232342
C      1.43656240     2.81801629     1.19477109
N      1.13713378     2.00260314    -0.01064216
H     -2.15499276     1.76320563    -0.60768476
H     -2.36973829     3.17123197     1.28146520
H     -1.27540931     4.31259375    -0.47888358
H      1.26604117     4.07823106    -0.64799744
H      2.49418003     3.01126790     1.34665615
H      0.85091278     2.62419315     2.08573495
      14
Molecule      19781 -1399.00788829   O=C1C2NC2C2NC12
O      0.00123662     0.01151474    -0.03377462
C     -0.01470250     1.21552596     0.00968022
C     -1.25920162     2.08297481    -0.06852289
N     -1.38294114     3.12359873     0.98810920
C     -0.81569008     3.48389757    -0.31662670
C      0.71334844     3.50496740    -0.33956232
N      1.32918228     3.16097046     0.94742663
C      1.20252318     2.11689625    -0.10544938
H     -2.15337429     1.63746783    -0.48997072
H     -2.35940836     3.41254519     1.01484853
H     -1.35810515     4.14719207    -0.98089803
H      1.21712064     4.18267745    -1.01952758
H      2.29768308     3.47671355     0.94498943
H      2.09558784     1.69601575    -0.55370666
      13
Molecule      19782 -1335.88169072   O=C1C2NC2C2OC12
O      0.00714622     0.01284920    -0.02489782
C     -0.01374183     1.21588795     0.01609816
C     -1.25859664     2.08356999    -0.04409923
N     -1.36478849     3.14488767     0.99228083
C     -0.82150587     3.47931004    -0.33055868
C      0.70821750     3.49310112    -0.35368403
O      1.30002656     3.14695746     0.88878606
C      1.20410084     2.12298018    -0.11232811
H     -2.15958004     1.63294182    -0.44466344
H     -2.34098622     3.43426959     1.03070024
H     -1.36881549     4.12980420    -1.00289422
H      1.24333895     4.21688282    -0.96133910
H      2.13940628     1.70877468    -0.47751770
      13
Molecule      19783 -1344.84315345   O=C1C2OC2C2CN12
O     -0.04143602    -0.01079039     0.04941267
C     -0.04431765     1.18687314     0.00610074
C     -1.26790645     2.09115444    -0.07670713
O     -1.37622512     2.84524328     1.15117639
C     -0.77799227     3.47378386     0.01947883
C      0.73623408     3.41787772     0.02387561
C      1.42771252     2.82103672     1.19639931
N      1.13884457     2.00240237    -0.00513781
H     -2.19846531     1.75728475    -0.52383005
H     -1.30561550     4.32726493    -0.39341242
H      1.26523039     4.07759945    -0.65725905
H      2.48286617     3.01965007     1.35710074
H      0.83579502     2.63238557     2.08456786
      12
Molecule      19784 -1271.73390774   O=C1C2OC2C2OC12
O      0.00151513     0.01556744    -0.01799753
C     -0.01462115     1.21757251     0.01903987
C     -1.26181583     2.09109274    -0.05582813
O     -1.34236962     3.13101830     0.92881700
C     -0.81859191     3.46906173    -0.34639918
C      0.71459757     3.49038412    -0.37042576
O      1.28726381     3.16759048     0.88760867
C      1.20484741     2.12539807    -0.09448256
H     -2.20001678     1.64585238    -0.37380015
H     -1.39475418     4.16689430    -0.94597845
H      1.25206843     4.20370522    -0.98745637
H      2.14464293     1.70627652    -0.44188396
      14
Molecule      19785 -1410.29364609   O=C1N2CC2C2CN12
O      0.00533770     0.01341243     0.23710814
C     -0.01341777     1.19437684     0.06268026
N     -1.21379896     1.98528650    -0.07236962
C     -1.56677714     2.71765466     1.16803335
C     -0.80212114     3.38865352     0.08727832
C      0.71508143     3.40950525     0.06531366
C      1.52884615     2.76019657     1.12321606
N      1.16036683     2.01791651    -0.10674294
H     -2.62826412     2.91889103     1.27852209
H     -1.06705514     2.43888468     2.09000308
H     -1.30295968     4.10901125    -0.55146192
H      1.17723956     4.14309750    -0.58736981
H      2.58715867     2.99055540     1.20301365
H      1.06386738     2.46816241     2.05915070
      20
Molecule      19786 -1953.86431097   CC1C2CC2C2CC12
C      0.00357989     1.58856667     0.01151943
C      0.04909129     0.05544584     0.00222143
C      0.72438760    -0.56586501    -1.23188728
C      2.18927050    -0.33212963    -1.51178873
C      1.75599509    -1.57378094    -0.76974904
C      1.75819352    -1.58289172     0.74963591
C      2.19359802    -0.35021195     1.50526803
C      0.72791441    -0.58064771     1.22682833
H      1.01031345     2.01795786     0.01266708
H     -0.52023890     1.97125948    -0.87066539
H     -0.51771600     1.96058771     0.89974161
H     -0.98760036    -0.30680453     0.00152156
H      0.08734263    -0.76926396    -2.08683472
H      2.51267987    -0.46073211    -2.53986024
H      2.72896404     0.44865607    -0.98955714
H      1.87123266    -2.53086612    -1.26581934
H      1.87490292    -2.54584651     1.23386212
H      2.51999827    -0.49113632     2.53077553
H      2.73174441     0.43682815     0.99088758
H      0.09332118    -0.79430051     2.08109794
      18
Molecule      19787 -1771.62175597   CC1C2CC2C2OC12
C      0.01361161     1.57173664     0.05815522
C      0.02998053     0.04035523    -0.00964236
C      0.71699168    -0.55280565    -1.25220887
C      2.19292749    -0.35133689    -1.48742373
C      1.70963692    -1.61489654    -0.81489074
C      1.70949553    -1.60080172     0.69821102
O      2.13036010    -0.35627641     1.28250014
C      0.72320523    -0.62208236     1.17982383
H      1.03198016     1.96543407     0.11443103
H     -0.46861400     1.99811725    -0.82688304
H     -0.53291420     1.92298683     0.93992383
H     -1.00727231    -0.32265638    -0.00549137
H      0.09555351    -0.70960464    -2.12758111
H      2.53833920    -0.43658836    -2.51224444
H      2.73799855     0.35509861    -0.87494626
H      1.79875726    -2.57096961    -1.31657489
H      1.99247996    -2.49039997     1.25406538
H      0.20384352    -0.70242408     2.13336706
      18
Molecule      19788 -1706.30366783   CC1C2NC2C2CN12
C     -0.03584247     1.57617206    -0.04927823
C      0.03072691     0.05146096    -0.01753605
C      0.65099358    -0.60020386    -1.25524780
N      2.06403939    -0.24115261    -1.48444406
C      1.73001218    -1.51090644    -0.79779604
C      1.78168040    -1.43112404     0.71163209
C      2.18139790    -0.13415006     1.31671257
N      0.75558218    -0.47365890     1.17330717
H      0.94909501     2.00669756    -0.24567248
H     -0.71556710     1.91285545    -0.83869860
H     -0.40474946     1.96056815     0.90565378
H     -0.99041649    -0.34250931     0.07160334
H      0.01858829    -0.82634363    -2.10958333
H      2.31219846    -0.43406355    -2.45183665
H      1.94900952    -2.45236767    -1.28921372
H      1.87004591    -2.36664591     1.25738357
H      2.52191151    -0.09853617     2.34849406
H      2.62977174     0.59257760     0.64902070
      18
Molecule      19789 -1705.22874411   CC1C2NC2C2NC12
C      0.08640060     1.55993955     0.01166913
C      0.02364138     0.02947763     0.00184072
C      0.69488413    -0.61770473    -1.21954995
N      2.13015980    -0.31618536    -1.37856290
C      1.71894200    -1.59766834    -0.76758200
C      1.71976282    -1.60743648     0.74839643
N      2.13165052    -0.33392920     1.37539468
C      0.69620068    -0.63338651     1.21406277
H      1.12959315     1.88214783     0.01318227
H     -0.40807316     1.98070125    -0.87019677
H     -0.40711742     1.96929784     0.89941800
H     -1.02570523    -0.29477452     0.00031845
H      0.09815732    -0.77764751    -2.11343374
H      2.39665818    -0.48496815    -2.34620031
H      1.91094075    -2.52516233    -1.29648152
H      1.91232968    -2.54166778     1.26509090
H      2.39919250    -0.51516733     2.34048830
H      0.10044114    -0.80483819     2.10645705
      17
Molecule      19790 -1644.07418130   CC1C2NC2C2OC12
C      0.08511339     1.55511959     0.02119630
C      0.01859909     0.02474736    -0.00502078
C      0.67216994    -0.61315695    -1.24075098
N      2.10708045    -0.32142023    -1.41161902
C      1.69271990    -1.60738975    -0.81155526
C      1.71788864    -1.60987927     0.70580888
O      2.11718382    -0.37274337     1.29800795
C      0.71678966    -0.64186327     1.18532632
H      1.12857302     1.87628482    -0.00060138
H     -0.42892540     1.98549240    -0.84425956
H     -0.38558058     1.95627178     0.92458365
H     -1.03059158    -0.30038419     0.01563209
H      0.06531371    -0.76010068    -2.12970482
H      2.36258277    -0.48072183    -2.38386948
H      1.87300839    -2.53425534    -1.34494310
H      2.00030945    -2.50928264     1.24635244
H      0.18967698    -0.73896681     2.13316888
      17
Molecule      19791 -1644.81652500   CC1C2OC2C2CN12
C     -0.03770642     1.57122295    -0.05757502
C      0.02814516     0.04654083    -0.01221421
C      0.64795230    -0.60777000    -1.24439055
O      2.02747705    -0.27773846    -1.45536858
C      1.71304812    -1.51416371    -0.79435293
C      1.77447138    -1.44278004     0.71333865
C      2.19168873    -0.14102113     1.29839344
N      0.76376420    -0.46929964     1.17512401
H      0.94756051     2.00181407    -0.25317949
H     -0.71486493     1.90248965    -0.85096104
H     -0.40793451     1.96251889     0.89384542
H     -0.99258744    -0.34919237     0.07999029
H      0.05811414    -0.75946774    -2.14703127
H      2.00555566    -2.41809031    -1.32050500
H      1.86182537    -2.37736002     1.26045049
H      2.54617488    -0.09828716     2.32489398
H      2.63946471     0.57407712     0.61782399
      16
Molecule      19792 -1582.05491044   CC1C2OC2C2OC12
C      0.08950221     1.54881934     0.01184254
C      0.01303322     0.01757658     0.00186562
C      0.69291847    -0.62499494    -1.21328913
O      2.09204534    -0.36033955    -1.33814916
C      1.69429383    -1.60902410    -0.76914157
C      1.69454386    -1.61892890     0.75106244
O      2.09249278    -0.37776548     1.33615358
C      0.69331520    -0.64077030     1.20830006
H      1.13539714     1.86317547     0.01280789
H     -0.40141497     1.97191813    -0.86988603
H     -0.39943530     1.96024870     0.90017616
H     -1.03780733    -0.30297359    -0.00006893
H      0.15238128    -0.70068543    -2.15519913
H      1.96659982    -2.50065938    -1.32662715
H      1.96701537    -2.51775612     1.29679279
H      0.15306010    -0.72868036     2.14931118
      18
Molecule      19793 -1767.04972197   OC1C2CC2C2CC12
O     -0.16522759     1.45569845     0.16890160
C     -0.00591132     0.04432439     0.03922552
C      0.74867967    -0.61611294     1.20613494
C      0.26718125    -0.34606690     2.61109950
C     -0.18794236    -1.58906570     1.88873971
C     -1.50272448    -1.59434713     1.12498935
C     -2.36237412    -0.35559169     1.08746167
C     -1.38384469    -0.62121119    -0.02785342
H      0.70643600     1.83263684     0.32593510
H      0.53472372    -0.18164104    -0.89246612
H      1.79791605    -0.85032740     1.05719974
H      0.98983931    -0.47761068     3.41006945
H     -0.42424772     0.47035374     2.77915528
H      0.17092807    -2.54575605     2.25140461
H     -1.98747173    -2.55554039     0.99659251
H     -3.41321159    -0.49306451     0.85423886
H     -2.17319297     0.46415074     1.76847443
H     -1.77844281    -0.85126795    -1.01095976
      17
Molecule      19794 -1646.66140284   OC1C2CC2C2NC12
O      0.06942442     1.41828485    -0.04652569
C      0.01665743     0.00641138     0.02970487
C     -1.40084092    -0.60072639     0.04772014
C     -2.34918332    -0.32819581    -1.09386847
C     -1.53037547    -1.59409738    -1.08846613
C     -0.21164171    -1.57218550    -1.84076028
N      0.14101849    -0.25914989    -2.43693123
C      0.73472476    -0.66970334    -1.14594582
H     -0.16120340     1.63680249    -0.95850313
H      0.52262417    -0.25787089     0.96437695
H     -1.83622305    -0.80333972     1.01978380
H     -3.40755309    -0.41939331    -0.87429975
H     -2.09936752     0.42776592    -1.82738401
H     -2.01765580    -2.55394194    -0.96294165
H      0.11892625    -2.47047233    -2.35086474
H      0.81763815    -0.39080561    -3.18401896
H      1.80426737    -0.84594424    -1.09333752
      16
Molecule      19795 -1584.37544045   OC1C2CC2C2OC12
O      0.09346732     1.41505270    -0.00582888
C      0.01737786     0.00235659     0.03545409
C     -1.40557858    -0.58686237     0.03692794
C     -2.33014388    -0.33000645    -1.12677536
C     -1.52089196    -1.60291105    -1.08154246
C     -0.19693246    -1.57775315    -1.82036259
O      0.13486074    -0.30435001    -2.40612626
C      0.72922820    -0.66186412    -1.14532423
H     -0.21011470     1.68032172    -0.88209818
H      0.52042409    -0.28897224     0.96430401
H     -1.86132200    -0.76802868     1.00345946
H     -3.39274121    -0.41043382    -0.92543448
H     -2.06408687     0.40597898    -1.87496285
H     -2.01203996    -2.55979036    -0.95183572
H      0.12949743    -2.44247539    -2.39084319
H      1.81254255    -0.75507613    -1.15439578
      17
Molecule      19796 -1638.48307193   OC1C2CC2N2CC12
O     -0.19773835     1.45135125    -0.18081557
C     -0.01497433     0.04581603    -0.03554783
C     -1.37499223    -0.65114701     0.03915232
C     -2.34905401    -0.36359014    -1.07761262
C     -1.45865677    -1.57837206    -1.14698575
N     -0.18613638    -1.59546993    -1.87800504
C      0.20663477    -0.37625898    -2.59455925
C      0.70672575    -0.62631639    -1.21768082
H      0.66968045     1.84869551    -0.30915906
H      0.54716626    -0.16298300     0.88616586
H     -1.75384266    -0.92363782     1.01701426
H     -3.39799595    -0.55059477    -0.87242024
H     -2.17623145     0.49967648    -1.70647460
H     -1.91733223    -2.55811166    -1.07654460
H      0.86246261    -0.54897985    -3.44402997
H     -0.51355712     0.42063355    -2.74186213
H      1.73472071    -0.94736493    -1.06254479
      16
Molecule      19797 -1520.20130207   OC1C2NC2C2NC12
O     -0.02851291     1.39774636     0.10490918
C      0.03291328    -0.00282204    -0.03001310
C      0.77907626    -0.69049942     1.13115348
N      0.23222349    -0.30948065     2.44661828
C     -0.15046469    -1.60328495     1.84345873
C     -1.48012645    -1.59079094     1.10759120
N     -2.17575336    -0.28688205     1.11406727
C     -1.35702078    -0.67036035    -0.05096049
H     -0.49064711     1.54029685     0.94311987
H      0.55250283    -0.20422248    -0.97236413
H      1.84288810    -0.88485868     1.03903141
H      0.93692848    -0.46731837     3.16300972
H      0.18059585    -2.52480541     2.31017543
H     -2.06453056    -2.50375150     1.06757125
H     -3.15916771    -0.42883874     0.89615762
H     -1.84662264    -0.85010160    -1.00277051
      15
Molecule      19798 -1457.85509878   OC1C2NC2C2OC12
O     -0.01593440     1.39577156    -0.08138876
C      0.03258578    -0.00685485     0.04238501
C     -1.36327758    -0.65827254     0.07769367
N     -2.18559834    -0.26715897    -1.08157502
C     -1.50661265    -1.58118408    -1.07621140
C     -0.18521593    -1.58881401    -1.82963204
O      0.17771280    -0.33234454    -2.40570567
C      0.74777716    -0.68536828    -1.13982337
H     -0.54838102     1.55632897    -0.87291904
H      0.57012285    -0.22400730     0.97145358
H     -1.84702075    -0.83019309     1.03359153
H     -3.16939404    -0.39625805    -0.85716919
H     -2.09735403    -2.48948183    -1.03366864
H      0.12211206    -2.47155576    -2.38342607
H      1.82847091    -0.80657934    -1.13285318
      14
Molecule      19799 -1394.50425283   OC1C2OC2C2OC12
O     -0.00585661     1.39246253     0.07967766
C      0.04044559    -0.01117873    -0.04101676
C      0.77593727    -0.68837055     1.12839779
O      0.21512561    -0.35277445     2.40278063
C     -0.13689439    -1.61001678     1.81990144
C     -1.47212596    -1.59085552     1.08481699
O     -2.12505516    -0.31919286     1.11444300
C     -1.35560494    -0.65778036    -0.04507881
H     -0.46293185     1.56241327     0.91438785
H      0.55543130    -0.23183864    -0.98220542
H      1.85746873    -0.79761430     1.10853115
H      0.18270775    -2.49588944     2.36056150
H     -2.11925170    -2.46285681     1.09326241
H     -1.91939163    -0.74341190    -0.97074132
      15
Molecule      19800 -1513.40976709   N=C1OC2C3CC3C12
N     -0.01720633     1.24868593     0.00916088
C     -0.03326531    -0.00432313     0.03484055
O      1.02088963    -0.91361057     0.07142617
C      0.09072244    -2.04866213     0.00079060
C     -0.35472709    -2.66027630     1.34200258
C     -0.47166575    -1.60747294     2.40854532
C     -1.54794997    -1.68751889     1.37023746
C     -1.10162778    -1.08164714     0.00817532
H      0.93923956     1.60857606     0.02429385
H      0.33515868    -2.72219962    -0.81859679
H     -0.31715823    -3.71720341     1.57316168
H     -0.75406312    -1.99078245     3.38352839
H      0.22088757    -0.77313407     2.44198833
H     -2.58184656    -1.88373141     1.62125308
H     -1.85044462    -1.04675898    -0.77915791
      14
Molecule      19801 -1384.55383518   N=C1OC2C3CN3C12
N     -0.05112472     1.25954181    -0.10049117
C     -0.03771577     0.01093797    -0.00495849
O      1.03365202    -0.87407252     0.11543162
C      0.12735775    -2.02301495     0.10216484
C     -0.38905783    -2.47520049     1.47300722
C     -0.61054536    -1.34320694     2.39031650
N     -1.62685772    -1.58111543     1.34960126
C     -1.07956272    -1.09269208     0.00543945
H      0.89362607     1.64874750    -0.08008722
H      0.41865744    -2.77419286    -0.62829323
H     -0.47467120    -3.51245735     1.77848122
H     -0.98411094    -1.58750971     3.37980256
H      0.02318409    -0.46358243     2.34998899
H     -1.84280708    -1.10784432    -0.76768351
      14
Molecule      19802 -1385.02258475   N=C1OC2C3NC3C12
N     -0.02548452     1.22965681     0.07357028
C     -0.03627443    -0.02162922     0.06475748
O      1.01521449    -0.93373255     0.05869587
C      0.09342074    -2.05722135    -0.02072303
C     -0.38419236    -2.65188401     1.32917274
N     -0.46139810    -1.53258547     2.29275653
C     -1.55980813    -1.72877835     1.33081931
C     -1.11124667    -1.09465033    -0.01544675
H      0.92810728     1.59348955     0.11693912
H      0.33508733    -2.74778938    -0.82679123
H     -0.28330184    -3.67589829     1.66530527
H     -0.75739669    -1.92514500     3.18536046
H     -2.57919848    -1.88813970     1.65606366
H     -1.84508476    -1.04471778    -0.81568196
      13
Molecule      19803 -1322.47432341   N=C1OC2C3OC3C12
N     -0.03216083     1.22398730     0.07433953
C     -0.04085550    -0.02607996     0.05457933
O      1.01113106    -0.93974770     0.05693587
C      0.09277758    -2.06133632    -0.03492760
C     -0.38687290    -2.63817495     1.33151879
O     -0.47069675    -1.54983675     2.24778912
C     -1.54444841    -1.72107812     1.32892023
C     -1.11387727    -1.09889385    -0.03386811
H      0.91878111     1.59285485     0.12866480
H      0.33682418    -2.75669950    -0.83600402
H     -0.24597772    -3.63182968     1.73986989
H     -2.54492335    -1.82325810     1.73020906
H     -1.85304565    -1.05409986    -0.82932538
      15
Molecule      19804 -1504.79155204   O=C1CC2C1C1CN21
O     -0.04409640     0.00362418    -0.12102253
C     -0.04348431     1.19603977    -0.04414746
C     -1.15850457     2.26451483     0.09912018
C     -0.05535197     3.35649179     0.08268066
C      1.05828671     2.27900127    -0.00240036
C      1.42910525     2.91356049    -1.36089967
C      0.30594124     2.99706776    -2.31044420
N      0.37570207     4.00050021    -1.22863409
H     -1.94344604     2.28014996    -0.66124810
H     -1.63690700     2.19001600     1.08231352
H     -0.08968221     4.10613870     0.87009179
H      1.86944335     2.17144851     0.71605668
H      2.45039074     3.14647661    -1.64386471
H      0.51594438     3.43898865    -3.27990770
H     -0.47768239     2.24620805    -2.33426150
      16
Molecule      19805 -1632.39999513   O=C1CC2C3CC3C12
O     -0.01838853    -0.00215052     0.07391141
C     -0.02519061     1.19340884     0.05867635
C     -1.15568962     2.25646644     0.04472344
C     -0.05924016     3.36052140     0.03542591
C      0.50783306     3.87758339     1.38086213
C      0.58470953     2.80429948     2.43145685
C      1.61924100     2.82229164     1.34209706
C      1.07145541     2.28241034    -0.00541550
H     -1.72667454     2.20570826    -0.88874306
H     -1.85992725     2.22503662     0.88051138
H     -0.12706852     4.11157524    -0.74923113
H      0.57667592     4.92583577     1.64514690
H      0.94627609     3.14936150     3.39512705
H     -0.15291850     2.01113456     2.51110352
H      2.67480873     2.92189210     1.56099632
H      1.79636030     2.21637804    -0.81701795
      15
Molecule      19806 -1517.30597338   O=C1CC2C3CC3N12
O     -0.01285281     0.00535206     0.27282783
C     -0.06589208     1.18347995     0.08652936
C     -1.19213266     2.24374011    -0.02981170
C     -0.04035485     3.27707151     0.03988604
C      0.57706292     3.77037620     1.36384282
C      0.68982327     2.67508124     2.39667428
C      1.62823672     2.66413096     1.22775273
N      0.96859931     2.17034028    -0.01430735
H     -1.75355522     2.23319524    -0.96701649
H     -1.89213673     2.21688667     0.80817167
H      0.02243507     4.00277529    -0.77317833
H      0.72007790     4.81221393     1.61895836
H      1.14102344     3.00006392     3.32898385
H     -0.06659579     1.90630498     2.52109686
H      2.70719953     2.68766702     1.30838065
      15
Molecule      19807 -1503.95131687   O=C1CC2C3CN3C12
O      0.01072505    -0.01357177    -0.01003370
C     -0.01986855     1.18042133     0.02269765
C     -1.16423693     2.22512841     0.07145359
C     -0.08328991     3.33900958     0.12076264
C      0.52522211     3.70091769     1.48656739
C      0.69026066     2.55255746     2.39696541
N      1.68911435     2.72482619     1.31938102
C      1.05933899     2.29504164    -0.00280782
H     -1.73635938     2.22413058    -0.86255949
H     -1.86412376     2.13789637     0.90739698
H     -0.17829875     4.16497689    -0.57994200
H      0.70480958     4.71946260     1.81589243
H      1.11821032     2.76415810     3.37247349
H      0.01100239     1.70542873     2.39330789
H      1.80245097     2.27122859    -0.79987994
      15
Molecule      19808 -1507.68688073   O=C1CC2C3NC3C12
O     -0.00342650     0.00838321     0.08225606
C     -0.01492173     1.20263820     0.08683755
C     -1.14018664     2.26386627     0.09775534
C     -0.04953286     3.37028798     0.01179940
C      0.55288013     3.88923028     1.34180799
N      0.52643919     2.76015148     2.30106973
C      1.62441348     2.85760456     1.30855083
C      1.08825438     2.28687316    -0.02689391
H     -1.76729232     2.19681504    -0.79734823
H     -1.77238076     2.25125860     0.98709263
H     -0.13485735     4.10922840    -0.78218255
H      0.57442543     4.91296357     1.69504601
H      0.88880227     3.10326616     3.18928768
H      2.65780627     2.89316024     1.62922131
H      1.80835626     2.20831015    -0.84130440
      14
Molecule      19809 -1445.55716821   O=C1CC2C3OC3C12
O      0.00060694     0.01016616     0.06868461
C     -0.01121512     1.20375783     0.07235097
C     -1.13539163     2.26563621     0.09922522
C     -0.04623786     3.37246826    -0.00047674
C      0.55262127     3.87467460     1.34053877
O      0.53562652     2.77830073     2.26228129
C      1.60663759     2.84844269     1.31239896
C      1.09104752     2.28691593    -0.04053792
H     -1.77932386     2.19728437    -0.78315350
H     -1.75346948     2.25521937     0.99918540
H     -0.13346433     4.11403582    -0.79155225
H      0.53559968     4.87299299     1.76260049
H      2.61630543     2.83127289     1.70493127
H      1.82234715     2.21414747    -0.84513838
      15
Molecule      19810 -1503.77937927   O=C1CN2C3CC3C12
O     -0.01429628    -0.02535087     0.03319594
C     -0.03140045     1.16767617     0.03372915
C     -1.13366046     2.25347524    -0.01463080
N     -0.07457316     3.31307607    -0.03119110
C      0.36435588     3.85105126     1.28273296
C      0.43187576     2.85288711     2.40726635
C      1.52775837     2.86777215     1.37375108
C      1.03470531     2.29157883     0.03579484
H     -1.71689840     2.23988493    -0.94158041
H     -1.82295061     2.27052397     0.83566403
H      0.33345240     4.92008875     1.45813227
H      0.71519170     3.29007647     3.35957508
H     -0.25594586     2.01811482     2.50216061
H      2.56671123     3.03990193     1.62052629
H      1.76100474     2.28583921    -0.78128533
      15
Molecule      19811 -1527.83558227   O=C1NC2C3CC3C12
O     -0.05177510     0.00728845     0.09489227
C     -0.00901768     1.20529200     0.03527462
N     -1.00571895     2.17299235     0.00491747
C     -0.09299164     3.31835260     0.02615435
C      0.41656849     3.86628250     1.39030077
C      0.53058957     2.78264352     2.42338229
C      1.57871905     2.86695804     1.35384819
C      1.08275763     2.30993619    -0.00936028
H     -1.98218093     2.09015649     0.25272344
H     -0.24990381     4.05742230    -0.75908020
H      0.42785128     4.91719414     1.65131905
H      0.85355023     3.12590647     3.40085012
H     -0.17639157     1.95899624     2.45753703
H      2.62334672     3.02782186     1.58535094
H      1.80396832     2.29061690    -0.82299032
      14
Molecule      19812 -1399.17857086   O=C1NC2C3CN3C12
O     -0.01490720    -0.00589070     0.00112186
C      0.00087263     1.19311691    -0.00895041
N     -1.01401508     2.14323245     0.02001775
C     -0.12138923     3.29728421     0.10530724
C      0.44027968     3.69501476     1.49181385
C      0.64109936     2.54262444     2.38693074
N      1.64536128     2.77534215     1.33090305
C      1.06767639     2.32576063    -0.01080943
H     -1.98379362     2.03146374     0.28507285
H     -0.31366333     4.10510947    -0.59874287
H      0.56931209     4.72285829     1.81487756
H      1.03957304     2.75386189     3.37449713
H     -0.01162447     1.67604745     2.34332118
H      1.81438863     2.35199388    -0.80028607
      14
Molecule      19813 -1401.00211338   O=C1NC2C3NC3C12
O     -0.03814966     0.02939912     0.17590840
C     -0.00123107     1.22199125     0.07522546
N     -1.00245097     2.18785181     0.00022188
C     -0.08995188     3.32824986    -0.00106883
C      0.45199778     3.86512595     1.36278606
N      0.49127167     2.71982945     2.29557188
C      1.58402970     2.90071604     1.31444839
C      1.09542744     2.31879379    -0.03843507
H     -1.93194543     2.11862206     0.39190606
H     -0.25380103     4.07406201    -0.77834370
H      0.40891563     4.88535601     1.72305649
H      0.82495879     3.06917431     3.19271677
H      2.61220921     3.00559006     1.63437357
H      1.81063389     2.28208380    -0.85637084
      13
Molecule      19814 -1338.57496136   O=C1NC2C3OC3C12
O     -0.03463703     0.03336356     0.17396915
C      0.00011856     1.22475386     0.06599307
N     -0.99905594     2.19104443    -0.00277419
C     -0.09014310     3.33099268    -0.01106120
C      0.45180914     3.84620389     1.36893117
O      0.50780732     2.73083198     2.25482813
C      1.57180418     2.89380014     1.31375244
C      1.09724840     2.32217043    -0.05221241
H     -1.93975348     2.12192734     0.36094832
H     -0.25311810     4.08303683    -0.78235252
H      0.36629750     4.83440059     1.80583132
H      2.58050620     2.94747964     1.70356792
H      1.81474386     2.29092436    -0.86809029
      14
Molecule      19815 -1464.14023362   O=C1OC2C3CC3C12
O     -0.08673778     0.03771233     0.01153880
C      0.01059628     1.22092650     0.03180163
O     -1.02225129     2.14416873     0.09535646
C     -0.08244004     3.27060273     0.02783768
C      0.39194657     3.85258501     1.37415780
C      0.51651515     2.77899827     2.41797192
C      1.57673424     2.87117512     1.36252333
C      1.10163607     2.30022757    -0.00538995
H     -0.33733150     3.95826910    -0.77536071
H      0.36956682     4.90547971     1.62308964
H      0.82190345     3.14103600     3.39402764
H     -0.18565803     1.95214522     2.45072388
H      2.61671112     3.05218439     1.59812018
H      1.83334320     2.26458343    -0.80879562
      13
Molecule      19816 -1334.70511047   O=C1OC2C3CN3C12
O     -0.04513939     0.02331129    -0.07161417
C      0.02145229     1.20553721    -0.00270164
O     -1.03078557     2.10230103     0.12864988
C     -0.11950316     3.24628519     0.11164418
C      0.41674939     3.68518746     1.48066504
C      0.64058454     2.54593933     2.38698571
N      1.64820069     2.78605797     1.33465002
C      1.08286195     2.31884976    -0.00802771
H     -0.41812658     4.00119095    -0.61073407
H      0.51384270     4.71975995     1.79031075
H      1.03003612     2.78106317     3.37234849
H     -0.00230449     1.67205697     2.35241654
H      1.83321232     2.32983922    -0.79417059
      13
Molecule      19817 -1336.01095767   O=C1OC2C3NC3C12
O     -0.08158841     0.05739111     0.09660996
C      0.01170348     1.23873020     0.07619604
O     -1.01674617     2.16684761     0.07376031
C     -0.08278074     3.27994150    -0.00007299
C      0.41872407     3.84449555     1.35591422
N      0.50762971     2.70296804     2.29134450
C      1.59256106     2.92179034     1.31907185
C      1.11344693     2.31380153    -0.02707900
H     -0.32916218     3.98422095    -0.79142062
H      0.32579386     4.86085037     1.71561914
H      0.81095955     3.07102982     3.19161131
H      2.61809394     3.07192897     1.62799096
H      1.82364420     2.25174481    -0.84762722
      12
Molecule      19818 -1273.03473487   O=C1OC2C3OC3C12
O     -0.07520017     0.06022768     0.09405610
C      0.01610974     1.24079867     0.06644458
O     -1.01273613     2.16931868     0.08075627
C     -0.08310407     3.28195948    -0.00987428
C      0.42082872     3.83192421     1.36035072
O      0.51256082     2.72523429     2.25389156
C      1.57420761     2.91245020     1.32288638
C      1.11488443     2.31569307    -0.04098128
H     -0.33361330     3.98794323    -0.79822279
H      0.29057750     4.81835463     1.78821972
H      2.58182885     3.00185478     1.70816744
H      1.83311819     2.26139762    -0.85483685
      20
Molecule      19819 -1930.60943756   CC1CC2C3CC3C12
C     -0.39812759     1.55742412    -0.02248600
C      0.00481502     0.08910589     0.00987034
C      1.04307767    -0.48065797    -1.02261300
C      1.81132808    -1.17927312     0.14411880
C      3.03384343    -0.47766298     0.78377076
C      2.92273947     1.01521528     0.73767883
C      2.09673150     0.26850454     1.75202582
C      0.87617872    -0.48607108     1.17290987
H      0.45981857     2.22839544     0.06765204
H     -0.91632732     1.79986434    -0.95743688
H     -1.08190137     1.78962016     0.80208595
H     -0.90722589    -0.51611770    -0.04912408
H      0.61263221    -1.16727112    -1.75582844
H      1.61888403     0.27178055    -1.56840695
H      1.88026911    -2.26600880     0.10141662
H      3.97897923    -0.96640589     0.99059112
H      3.76976892     1.54214111     1.16771023
H      2.48804489     1.53157605    -0.11016180
H      2.23245866     0.46270695     2.80990466
H      0.35418918    -1.07245545     1.93115371
      18
Molecule      19820 -1746.19005221   CC1CC2C3OC3C12
C     -0.22213271     1.58923086    -0.02251999
C      0.04445111     0.09033201     0.00451521
C      1.16395334    -0.50459467    -0.91924549
C      1.78452623    -1.24290615     0.30395335
C      2.90614602    -0.49469868     1.06752065
O      2.66330554     0.90997518     0.94097805
C      1.91938471     0.18514670     1.92983905
C      0.74228658    -0.55450042     1.24465493
H      0.69890233     2.15568308     0.13066198
H     -0.65172266     1.88912906    -0.98513195
H     -0.93583828     1.87540169     0.75883360
H     -0.89475402    -0.44507033    -0.17385227
H      0.79496317    -1.16794911    -1.70478262
H      1.82242556     0.24396561    -1.36400973
H      1.88179542    -2.32749483     0.26847639
H      3.93234039    -0.79529741     1.24971611
H      1.99059607     0.55083735     2.94856332
H      0.13327040    -1.13785783     1.93695700
      18
Molecule      19821 -1746.47996158   CC1OC2C3CC3C12
C     -0.33218017     1.55024098    -0.12707056
C      0.08330299     0.09419102    -0.07055291
O      1.19349571    -0.26732791    -0.95367027
C      1.80759454    -1.07399479     0.08665790
C      3.00617541    -0.44708937     0.83244572
C      2.85829327     1.03892289     0.88623034
C      2.00938834     0.20492270     1.81354737
C      0.82567394    -0.52843531     1.13340888
H     -0.55467378     1.83550099    -1.16051398
H     -1.24442712     1.69180337     0.46302240
H      0.43271408     2.22309810     0.26334035
H     -0.78333405    -0.53227223    -0.33221945
H      1.88777181    -2.12876866    -0.18628575
H      3.94303161    -0.95272313     1.03275046
H      3.66955217     1.55849379     1.38684535
H      2.44807365     1.56239671     0.03252034
H      2.10129231     0.31516794     2.88729676
H      0.26618147    -1.18408673     1.79950449
      17
Molecule      19822 -1618.13670490   CC1OC2C3CN3C12
C     -0.03693880     1.57110438    -0.14057577
C      0.12242933     0.06582729    -0.06639660
O      1.17764857    -0.50558728    -0.90927080
C      1.56957625    -1.41817662     0.14763812
C      2.78723620    -0.98645420     0.98035064
C      2.87643116     0.47490568     1.05523743
N      1.89034187    -0.19415417     1.93952480
C      0.68305456    -0.68858855     1.15323548
H     -0.16691429     1.87705968    -1.18364456
H     -0.93729209     1.86477918     0.40946509
H      0.80711810     2.11798636     0.28064014
H     -0.83335902    -0.40101848    -0.35232339
H      1.48386529    -2.46912560    -0.13445316
H      3.55333381    -1.66020436     1.35102884
H      3.69438877     0.89447243     1.63313393
H      2.57036369     1.05885417     0.19777954
H     -0.01619156    -1.17268433     1.83305385
      17
Molecule      19823 -1619.25367176   CC1OC2C3NC3C12
C     -0.20311984     1.57740462    -0.08797061
C      0.06147929     0.09240782     0.04257578
O      1.12030198    -0.41203715    -0.83216994
C      1.73375885    -1.13083731     0.24752358
C      2.91534297    -0.44269679     0.98391733
N      2.65104535     1.01007085     0.99020895
C      1.95590423     0.14832979     1.97168992
C      0.75347412    -0.54156602     1.28122785
H      0.69943580     2.15420855     0.10787538
H     -0.55846750     1.80209061    -1.09929152
H     -0.98922699     1.87560154     0.61543694
H     -0.86184032    -0.46415401    -0.17746880
H      1.85103275    -2.20127679     0.05852501
H      3.92281169    -0.81973956     1.11396372
H      3.43050534     1.44582881     1.48257778
H      2.07023704     0.32148613     3.03487491
H      0.15266043    -1.17085299     1.93609859
      16
Molecule      19824 -1557.86316539   CC1OC2C3OC3C12
C     -0.14939316     1.58276209    -0.06367605
C      0.06922134     0.08904202     0.05246851
O      1.11120843    -0.43644985    -0.83051481
C      1.72401648    -1.15966957     0.24292138
C      2.90916302    -0.44677189     0.96555181
O      2.63017313     0.95013860     0.98184783
C      1.96770842     0.13628360     1.94924774
C      0.75313491    -0.56419792     1.28488666
H      0.76673136     2.13555791     0.13965176
H     -0.49302437     1.82841201    -1.07390131
H     -0.92860193     1.89810661     0.63964043
H     -0.86971956    -0.43895244    -0.16754670
H      1.84386798    -2.23018332     0.05751829
H      3.94895793    -0.74325907     1.04959454
H      2.10412609     0.40046866     2.99182954
H      0.15329404    -1.18637685     1.94699760
      17
Molecule      19825 -1618.92548431   OC1CC2C1C1CN21
O     -0.02068984     1.39425191    -0.08153349
C      0.05839612    -0.01293695     0.00930364
C      0.28735102    -0.57318285     1.45834463
C     -1.13692196    -1.19079474     1.43666957
C     -1.36692335    -0.62520333     0.01859134
C     -1.52681281    -2.08226879    -0.44161584
C     -0.38726810    -2.94809184    -0.08716138
N     -1.35817333    -2.62665310     0.97431111
H      0.86088635     1.75367260     0.06306538
H      0.73015824    -0.42220320    -0.75872374
H      1.13012776    -1.25175861     1.61493779
H      0.35493596     0.24663133     2.17880685
H     -1.79086555    -0.97847370     2.28118857
H     -2.17911006     0.05595063    -0.22736376
H     -2.33184950    -2.43082233    -1.08142725
H     -0.44864215    -3.98975966    -0.38899281
H      0.62779911    -2.56666063    -0.04664014
      18
Molecule      19826 -1745.08626305   OC1CC2C3CC3C12
O      0.08593663     1.45250957    -0.16360454
C      0.03144550     0.05391283     0.01202317
C      0.28586809    -0.54516073     1.44261274
C     -1.12028252    -1.21468616     1.39287314
C     -2.33193057    -0.46033834     1.98987657
C     -2.21963465     1.02992315     1.83598284
C     -2.58936282     0.21570058     0.63095232
C     -1.40061274    -0.55177195     0.01186141
H      1.01114408     1.71781674    -0.15958243
H      0.65896500    -0.45211581    -0.73581573
H      1.12043135    -1.25032124     1.48206300
H      0.42271577     0.20068242     2.22972397
H     -1.15718684    -2.29765923     1.50547099
H     -3.04370062    -0.90178431     2.67795954
H     -3.04965175     1.58213583     2.26726521
H     -1.27363712     1.55464577     1.88349818
H     -3.52841112     0.37416944     0.11435113
H     -1.67264476    -1.15065842    -0.85770947
      17
Molecule      19827 -1617.70309586   OC1CC2C3CN3C12
O      0.15641620     1.40865304    -0.27780778
C      0.04628494     0.03065579    -0.00840032
C      0.29342336    -0.50205992     1.44942827
C     -1.12201458    -1.14567257     1.42403565
C     -2.29865738    -0.29079888     1.92326653
C     -2.16105620     1.14609277     1.62544953
N     -2.58605773     0.25879946     0.52415738
C     -1.39913630    -0.54386200     0.02530955
H      1.09141122     1.63065754    -0.33120293
H      0.63892736    -0.55237955    -0.72827095
H      1.11630983    -1.21755654     1.52303983
H      0.43626520     0.27557379     2.20413517
H     -1.20328949    -2.21307473     1.62087690
H     -3.10350711    -0.67331744     2.54436413
H     -2.97730235     1.78484891     1.95253292
H     -1.19988306     1.64098762     1.57671531
H     -1.70561056    -1.13538022    -0.83738119
      17
Molecule      19828 -1625.21124666   OC1CC2C3NC3C12
O      0.10238749     1.43408971    -0.12261386
C      0.01875470     0.04493567     0.00177250
C      0.29415058    -0.59846327     1.40959411
C     -1.11441292    -1.25137600     1.38885192
C     -2.29572176    -0.42719479     1.95422428
N     -2.01743576     1.01057326     1.70172216
C     -2.57484840     0.16245607     0.61296984
C     -1.40429029    -0.62395942    -0.01436727
H     -0.46716495     1.77865795     0.58265011
H      0.66525841    -0.37672763    -0.77345374
H      1.11254577    -1.32296074     1.40835922
H      0.46328271     0.13079839     2.20422440
H     -1.19658250    -2.32533392     1.55144392
H     -2.97004954    -0.70258463     2.75641543
H     -2.78974909     1.54271042     2.09878518
H     -3.51051229     0.44032056     0.14331479
H     -1.67711909    -1.23675663    -0.87348006
      16
Molecule      19829 -1562.74707158   OC1CC2C3OC3C12
O      0.10168671     1.42176775    -0.13877224
C      0.01374203     0.03244750    -0.00212062
C      0.28879146    -0.60299452     1.40736562
C     -1.11535482    -1.26538909     1.38538870
C     -2.28269805    -0.41950599     1.95387780
O     -2.00192628     0.96733453     1.69880802
C     -2.55576990     0.17448493     0.63145899
C     -1.40771384    -0.63190129    -0.01722543
H     -0.44439910     1.79238205     0.56663003
H      0.65997266    -0.39291859    -0.77490981
H      1.11382757    -1.31909485     1.41340168
H      0.44807958     0.13013223     2.20098223
H     -1.20000772    -2.33851368     1.55048276
H     -2.93360286    -0.62479080     2.79641679
H     -3.47081678     0.54590309     0.18467325
H     -1.69693059    -1.23592032    -0.87712227
      17
Molecule      19830 -1617.79596726   OC1CN2C3CC3C12
O      0.09231149     1.46323336    -0.14119179
C      0.04555511     0.06033446    -0.01783774
C      0.28006403    -0.58209780     1.38856853
N     -1.07367757    -1.23316184     1.34183070
C     -2.19523059    -0.51236405     1.99081924
C     -2.14263316     0.98784896     1.90395840
C     -2.56246864     0.20723721     0.68862256
C     -1.38744415    -0.53741120     0.04465344
H      1.01467000     1.72796771    -0.21443392
H      0.65060277    -0.41972904    -0.79856761
H      1.08389955    -1.32303685     1.43465726
H      0.41550866     0.14340061     2.19644726
H     -2.81830519    -1.02856500     2.71308748
H     -2.96609232     1.47749453     2.41588396
H     -1.21810590     1.55074536     1.90979673
H     -3.52985411     0.33664962     0.22054371
H     -1.67575712    -1.18532818    -0.78804531
      18
Molecule      19831 -1829.44800855   C1C2C=CC3CC3C12
C      0.02893576     1.57337690    -0.07945928
C      1.31804810     0.76750872    -0.03056203
C      2.16149531     0.76407789     1.18403738
C      1.82672673     0.13413539     2.31679016
C      0.57393476    -0.63273884     2.48731259
C     -0.76432771     0.08064096     2.60465255
C     -0.41050474    -0.63292665     1.32873202
C     -0.03355417     0.07643577     0.05322544
H     -0.20923533     2.18594024     0.78254068
H     -0.25722071     2.00912095    -1.03088268
H      1.86015436     0.69876368    -0.96972936
H      3.10743470     1.29692318     1.12788154
H      2.50517416     0.16363872     3.16574108
H      0.66695628    -1.54657215     3.06774077
H     -1.51988754    -0.36697837     3.24162234
H     -0.75211241     1.16444927     2.61926891
H     -0.93126025    -1.56969540     1.16119441
H     -0.33962888    -0.45627171    -0.84082878
      17
Molecule      19832 -1706.29802024   C1C2C=CC3NC3C12
C     -0.01868609     1.54816629    -0.01094389
C      1.30347017     0.79602420    -0.00509408
C      2.16332603     0.75681678     1.19514228
C      1.84072617     0.11134857     2.32233323
C      0.57608649    -0.64059593     2.46938071
N     -0.69449805     0.13893611     2.50119136
C     -0.37524244    -0.67133857     1.31654663
C     -0.02408533     0.04815310     0.04349532
H     -0.29972125     2.06496554     0.89853705
H     -0.31415573     2.02729621    -0.93788191
H      1.83669607     0.79248514    -0.95159124
H      3.11703515     1.27494463     1.13071392
H      2.52552248     0.11174365     3.16552639
H      0.61789224    -1.51448047     3.11549535
H     -1.37534719    -0.35009878     3.07757297
H     -0.93628931    -1.59126316     1.17443594
H     -0.30627730    -0.48196269    -0.85968385
      16
Molecule      19833 -1645.05121354   C1C2C=CC3OC3C12
C     -0.03402372     1.53346846     0.01196935
C      1.30158328     0.80798357     0.00148074
C      2.16378775     0.75525700     1.19704215
C      1.84048594     0.10252149     2.32119423
C      0.57452392    -0.64692476     2.45717156
O     -0.66755283     0.10198232     2.45335312
C     -0.35780547    -0.68761944     1.30890252
C     -0.01479344     0.03301097     0.03831349
H     -0.32310906     2.02864474     0.93076359
H     -0.33848866     2.02457962    -0.90525005
H      1.83089043     0.83274078    -0.94652622
H      3.12238249     1.26392897     1.13204172
H      2.52646573     0.08678836     3.16241081
H      0.56867534    -1.46826149     3.17180306
H     -0.98633408    -1.56941599     1.18863181
H     -0.29552833    -0.49257606    -0.86776208
      16
Molecule      19834 -1583.79624921   N1C2C=CC3NC3C12
N     -0.04517791     1.48895230    -0.01766157
C      1.27944893     0.81539433    -0.00497669
C      2.14342200     0.80474962     1.19434176
C      1.83086990     0.16762073     2.33064259
C      0.57363713    -0.59061537     2.48608093
N     -0.70629538     0.17036384     2.45392927
C     -0.35292729    -0.68184142     1.31161161
C      0.00053359     0.03082394     0.03365766
H     -0.26224191     1.81683706     0.92509371
H      1.80217148     0.91667978    -0.95279988
H      3.09272734     1.32776996     1.11628515
H      2.52084977     0.17727429     3.16921928
H      0.60816438    -1.43589076     3.16903729
H     -1.39797583    -0.29233488     3.03796400
H     -0.89805047    -1.61273484     1.18307138
H     -0.32975687    -0.46813589    -0.87361721
      15
Molecule      19835 -1521.45130094   N1C2C=CC3OC3C12
N     -0.05240873     1.47972054     0.00016122
C      1.27901757     0.82406056    -0.00199919
C      2.14319994     0.80314747     1.19486826
C      1.82502214     0.16433283     2.32993139
C      0.56833716    -0.59559514     2.47237993
O     -0.68581458     0.13164275     2.41279752
C     -0.33973080    -0.69416067     1.30421845
C      0.00726030     0.02139274     0.02844989
H     -0.26698558     1.79283842     0.94778545
H      1.79632403     0.94469012    -0.95018418
H      3.09588574     1.32006478     1.11884341
H      2.51094813     0.16522293     3.17110143
H      0.55580859    -1.38810652     3.21803925
H     -0.95263512    -1.58731309     1.19408624
H     -0.32391876    -0.47060382    -0.88194118
      14
Molecule      19836 -1453.65643292   O1C2C=CC3OC3C12
O     -0.03553219     1.43771710     0.05573986
C      1.26367379     0.81794288    -0.01056944
C      2.12396898     0.85652167     1.19175782
C      1.80487393     0.22135013     2.32672338
C      0.56538571    -0.57201326     2.47311317
O     -0.69959033     0.11589980     2.41769411
C     -0.34649817    -0.69156985     1.30865378
C      0.01205949     0.02212830     0.03334509
H      1.76029597     0.96508446    -0.96828050
H      3.06082265     1.40050584     1.11664531
H      2.48205702     0.24844463     3.17521917
H      0.58554715    -1.37325540     3.21006481
H     -0.93133663    -1.60354349     1.19141977
H     -0.34757805    -0.44161028    -0.88485010
      18
Molecule      19837 -1706.31057043   C1C2C3NC3CCN12
C      0.04900811     1.47406745    -0.16549204
C      1.30495440     0.68952462     0.00386102
C      2.10796224     0.77703611     1.27264613
N      1.84167750     1.87824990     2.21755947
C      1.44341050     0.50735074     2.58157528
C     -0.04839590     0.21461462     2.57539852
C     -0.48007009    -0.51953400     1.28587148
N     -0.01145458     0.02597895     0.01201694
H     -0.22370610     2.13067839     0.65548394
H     -0.23781715     1.83054337    -1.15144996
H      1.89512165     0.45919024    -0.88060148
H      3.14079240     0.45554765     1.16566956
H      2.70030552     2.13564574     2.69684175
H      2.03485695     0.00091416     3.34005070
H     -0.31696490    -0.41175054     3.43229168
H     -0.59843313     1.15368836     2.68944629
H     -0.11658931    -1.55425445     1.32869926
H     -1.57349454    -0.56959332     1.24081716
      17
Molecule      19838 -1644.73432126   C1C2C3OC3CCN12
C      0.06695215     1.47849064    -0.16669200
C      1.31128489     0.67232462     0.00567438
C      2.10245990     0.77562202     1.27921680
O      1.80553048     1.83850499     2.19124023
C      1.44691955     0.50630961     2.57450725
C     -0.03736933     0.18655411     2.58481347
C     -0.49343067    -0.51268918     1.28237193
N     -0.01701383     0.03558449     0.01491901
H     -0.19197070     2.14267748     0.65312391
H     -0.21082855     1.83735008    -1.15415480
H      1.90651011     0.42801241    -0.87109570
H      3.16653653     0.56857880     1.17475085
H      2.04802316     0.10794987     3.39073613
H     -0.27554516    -0.46988719     3.42777624
H     -0.59226572     1.11642022     2.74647987
H     -0.15592829    -1.55626474     1.30795135
H     -1.58764051    -0.53529049     1.24337691
      20
Molecule      19839 -1957.45366514   C1C2CCC3CC3C12
C     -0.01387144     1.53835145    -0.09462226
C      1.30763262     0.81121890    -0.00928964
C      2.15056469     0.84521728     1.26258131
C      2.13658045    -0.50143563     2.01371243
C      0.73628813    -1.02020789     2.29664167
C     -0.37839420    -0.07183383     2.66407103
C     -0.35667693    -0.70863233     1.29257074
C      0.00617230     0.03565214     0.03336883
H     -0.32608175     2.12010202     0.76703249
H     -0.30952132     1.96579014    -1.04682853
H      1.87446001     0.73856135    -0.93240675
H      3.18422037     1.10306993     1.01169024
H      1.80322467     1.63980077     1.93287787
H      2.67023514    -1.25070714     1.41294917
H      2.69583099    -0.40015063     2.95215973
H      0.70774234    -2.00152905     2.76203901
H     -1.13556033    -0.41503125     3.36082826
H     -0.15573343     0.98511298     2.75650236
H     -1.10178085    -1.48275118     1.13749719
H     -0.24571089    -0.51256687    -0.86963432
      18
Molecule      19840 -1775.47654663   C1C2CCC3OC3C12
C     -0.05438243     1.51050329    -0.02109550
C      1.29104015     0.82711540     0.01772178
C      2.13539353     0.83646247     1.29070500
C      2.13840241    -0.52190045     2.01774791
C      0.73373583    -1.03395773     2.25873359
O     -0.27192010    -0.03964814     2.51037346
C     -0.31829299    -0.75388881     1.26755377
C      0.01882279     0.00452254     0.01827823
H     -0.38344495     2.00691704     0.88525204
H     -0.37430378     1.97979902    -0.94473802
H      1.85193955     0.82272533    -0.91161232
H      3.16501017     1.11580436     1.04769452
H      1.76018044     1.59490537     1.98349581
H      2.67896759    -1.27753348     1.43108198
H      2.66911268    -0.42953105     2.97278187
H      0.64420832    -1.92469208     2.88130948
H     -1.15999288    -1.44236366     1.18989946
H     -0.23568727    -0.52790666    -0.89338986
      18
Molecule      19841 -1767.56804480   C1C2COC3CC3C12
C      0.07111635     1.59276115    -0.09145511
C      1.31004807     0.73844989    -0.03139495
C      2.10956084     0.72792349     1.25811160
O      1.26575439     0.84544433     2.40211190
C      0.38376470    -0.23171727     2.54687214
C     -1.08366166     0.08756274     2.50448722
C     -0.42303206    -0.60078008     1.32803807
C     -0.05826859     0.09124716     0.03927832
H     -0.14620273     2.20947632     0.77283880
H     -0.20611235     2.03403445    -1.04236443
H      1.89861397     0.61031237    -0.93489966
H      2.71491608    -0.19101541     1.32128503
H      2.79080430     1.58353522     1.30969560
H      0.74420322    -1.01214612     3.21616379
H     -1.75372773    -0.49799156     3.12428607
H     -1.35203786     1.13278015     2.40312765
H     -0.65338502    -1.65477705     1.20717347
H     -0.40128070    -0.42475340    -0.85134550
      17
Molecule      19842 -1634.21349750   C1C2OCC3CN3C12
C      0.07044887     1.58689886    -0.17939296
C      1.30744503     0.74652453     0.02029687
O      2.04863426     0.78201166     1.20466274
C      1.26877793     0.87659132     2.39279788
C      0.21975495    -0.22003456     2.46722360
C     -1.22470689     0.10080823     2.25950632
N     -0.46777533    -0.57908261     1.22083975
C     -0.04041950     0.07442129     0.00876935
H     -0.25846799     2.24326920     0.61658305
H     -0.12159084     1.97720146    -1.17289876
H      1.98310165     0.59839508    -0.81431384
H      1.98188473     0.77668795     3.21408106
H      0.81710917     1.87605314     2.46917165
H      0.48864209    -1.07950849     3.07716420
H     -1.99567195    -0.49903604     2.73576793
H     -1.48886827     1.14746042     2.11920333
H     -0.31398716    -0.49595194    -0.87355934
      17
Molecule      19843 -1643.65939754   C1C2OCC3NC3C12
C     -0.00201660     1.53217313    -0.02504912
C      1.30128002     0.78649237     0.02920119
O      2.02465439     0.86867036     1.22318368
C      2.13147228    -0.34508294     1.94984014
C      0.77862762    -0.94493609     2.28237709
N     -0.29052648     0.02106486     2.57992612
C     -0.32170145    -0.72685916     1.30760651
C      0.00090592     0.02052527     0.04280712
H     -0.28021720     2.05351884     0.88302272
H     -0.29436311     2.00345807    -0.95668382
H      1.92797677     0.74468945    -0.86072847
H      2.72424476    -1.09248265     1.39530427
H      2.67988304    -0.08942249     2.86225137
H      0.81315207    -1.88014280     2.83746660
H     -0.95804003    -0.38217063     3.23140027
H     -1.07190203    -1.50650252     1.20552880
H     -0.25715098    -0.51761575    -0.86398082
      16
Molecule      19844 -1581.95513643   C1C2OCC3OC3C12
C     -0.00761138     1.52509686    -0.00376625
C      1.29942648     0.78589458     0.02503508
O      2.03432919     0.85969100     1.21284103
C      2.13453852    -0.34783205     1.94656839
C      0.77920384    -0.94704622     2.26842004
O     -0.26868293    -0.01460665     2.54073680
C     -0.30892292    -0.73774171     1.30445263
C      0.00414312     0.01199087     0.04227602
H     -0.27734565     2.03366000     0.91402631
H     -0.31699855     2.00641046    -0.92439206
H      1.91629872     0.75954988    -0.87169545
H      2.73361751    -1.10514861     1.41215132
H      2.66858601    -0.08659016     2.86567013
H      0.79354825    -1.83542336     2.90031289
H     -1.11571409    -1.46659500     1.24096065
H     -0.27137236    -0.51850885    -0.86387739
      18
Molecule      19845 -1710.52931659   C1CC2NC2C2NC12
C     -0.02404547     1.51046027    -0.01048669
C      1.40212774     2.09707346     0.04922947
C      2.19407097     1.56149831     1.22749258
N      1.42557457     1.32394968     2.45783310
C      1.93719553     0.16904731     1.70081824
C      0.95696671    -0.68259643     0.94042517
N     -0.47127182    -0.64341297     1.29584790
C     -0.01908822    -0.01241029     0.03868041
H     -0.59704499     1.88110091     0.84218308
H     -0.52053825     1.85684406    -0.92234243
H      1.95054042     1.85858437    -0.87243787
H      1.34528181     3.19074258     0.10665432
H      3.20943407     1.94188822     1.32379905
H      2.00132242     1.47770605     3.28027858
H      2.77611307    -0.37343764     2.13072817
H      1.36913680    -1.63567214     0.61484423
H     -0.88991527    -1.54853099     1.09604295
H     -0.26206086    -0.52492169    -0.88944157
      17
Molecule      19846 -1649.19465856   C1CC2OC2C2NC12
C     -0.02007829     1.51247157    -0.01409167
C      1.40647970     2.09554459     0.04532335
C      2.19628576     1.54691145     1.21614223
O      1.45427195     1.28576099     2.41131079
C      1.95357872     0.16730975     1.67852690
C      0.96622274    -0.68336994     0.92778634
N     -0.45152184    -0.62468318     1.31841637
C     -0.02464642    -0.01007905     0.04529465
H     -0.59335634     1.89114224     0.83531044
H     -0.51449505     1.85667813    -0.92754793
H      1.96033073     1.86869900    -0.87617131
H      1.35484815     3.18826934     0.11627334
H      3.18027833     1.98680461     1.38263963
H      2.75750563    -0.37073722     2.18111312
H      1.36947016    -1.64261646     0.60935311
H     -0.88619060    -1.52682589     1.14119450
H     -0.29499659    -0.52860740    -0.87152191
      16
Molecule      19847 -1586.81394225   C1CC2OC2C2OC12
C     -0.01562495     1.50448320    -0.03075338
C      1.40347888     2.10424114     0.05512982
C      2.19245413     1.55187195     1.22247482
O      1.45350963     1.27066006     2.41277292
C      1.96246958     0.16402105     1.66848517
C      0.96614285    -0.68322430     0.92039189
O     -0.40347331    -0.60175136     1.30073300
C     -0.01673872    -0.01582598     0.05058008
H     -0.61903149     1.88555427     0.79710823
H     -0.48972338     1.82946114    -0.96138205
H      1.96821269     1.89778674    -0.86419462
H      1.33537760     3.19478502     0.13945244
H      3.17455842     1.99394432     1.39332331
H      2.76883008    -0.37702898     2.16243077
H      1.31569485    -1.68625143     0.67410706
H     -0.38979545    -0.55765159    -0.81776623
      18
Molecule      19848 -1809.75676142   C1C2C1C1=CCCC21
C      0.06916472     1.45582742    -0.20134886
C      1.30521273     0.71096219     0.20250817
C     -0.03885705    -0.04249351     0.02458207
C      0.52758483    -0.67881837    -1.21399135
C      0.35303990    -1.07530268    -2.47009380
C      1.65311502    -0.81838958    -3.24060889
C      2.40622582     0.23767301    -2.35698693
C      1.90915969    -0.13607195    -0.95140235
H     -0.36978022     2.06976289     0.57985300
H     -0.04905667     1.85697261    -1.20384483
H      1.81962580     0.93879161     1.12827889
H     -0.70418760    -0.46323458     0.76760119
H     -0.54551309    -1.46028982    -2.93791735
H      2.25232426    -1.73375580    -3.35591652
H      1.46060839    -0.44834889    -4.25373981
H      3.49205736     0.20146752    -2.48433784
H      2.06621197     1.24265758    -2.63181420
H      2.54585764    -0.91046723    -0.50106042
      16
Molecule      19849 -1617.65979771   C1C2C1C1=CCOC21
C      0.03557296     1.41587338    -0.28978838
C      1.31717956     0.76248608     0.12820825
C      0.00061700    -0.06100980     0.05208604
C      0.54710461    -0.75480125    -1.16872235
C      0.38402625    -1.07109819    -2.44657541
C      1.68890507    -0.68695694    -3.15140030
O      2.38631190     0.18426130    -2.23584614
C      1.90849023    -0.17649815    -0.95275885
H     -0.40133140     2.07455142     0.45498920
H     -0.11872820     1.72805133    -1.31772025
H      1.85484995     1.07993027     1.01291822
H     -0.60417016    -0.46329432     0.85334948
H     -0.49433433    -1.41674924    -2.97627085
H      2.31839804    -1.55780256    -3.40034188
H      1.50436938    -0.13463338    -4.08063005
H      2.60371718    -0.87322831    -0.45523957
      16
Molecule      19850 -1570.02555391   C1C2C3CCN=C3N12
C      0.03605778     1.39890925     0.21730285
C      1.28825902     0.70252211    -0.14168189
C      1.89689928    -0.16964388     0.99173238
C      2.26542762     0.13267932     2.45335458
C      1.26605400    -0.84087240     3.18847254
N      0.05043668    -0.93509508     2.31815637
C      0.48703691    -0.61642151     1.17797504
N     -0.05055920    -0.06638005    -0.05503086
H     -0.14475992     1.73697389     1.23379228
H     -0.43869296     1.99810194    -0.55339237
H      1.76202968     0.84503278    -1.10624576
H      2.53647339    -0.93541044     0.54113411
H      3.31119356    -0.05416617     2.70868624
H      2.02757917     1.16774279     2.71971113
H      1.70567265    -1.83600874     3.33523294
H      0.96800736    -0.46869700     4.17200972
      17
Molecule      19851 -1681.30055303   C1CC2C3NC3C2=C1
C     -0.02784626     1.46775097     0.04432134
C      1.46904291     1.93562449     0.11036603
C      2.17735053     0.79890496    -0.63865555
C      3.39708232    -0.08410701    -0.25204497
N      3.15532983    -0.68113432     1.07574456
C      2.50157410    -1.28597932    -0.13911217
C      1.30125701    -0.39622976    -0.32999660
C      0.07328552    -0.06101663     0.04469435
H     -0.61325588     1.83384785     0.89483938
H     -0.52458606     1.84926395    -0.86002783
H      1.62194870     2.93233353    -0.31334440
H      1.79231031     1.94559864     1.15592515
H      2.22622695     0.98047643    -1.72148324
H      4.40087616    -0.01557939    -0.65397440
H      3.96696048    -1.26560346     1.28401152
H      2.67438696    -2.32367888    -0.39277177
H     -0.72844729    -0.70825805     0.37997665
      16
Molecule      19852 -1618.86900845   C1CC2C3OC3C2=C1
C     -0.03395066     1.46936867     0.03059006
C      1.46319926     1.93629027     0.09854175
C      2.17571108     0.80124828    -0.64846457
C      3.38465075    -0.08591347    -0.22793572
O      3.12796948    -0.67359899     1.04533614
C      2.50231450    -1.27606777    -0.11558490
C      1.29544442    -0.39596596    -0.34353054
C      0.06763438    -0.05901382     0.03086070
H     -0.62086351     1.83528842     0.88008389
H     -0.52928533     1.84947811    -0.87464289
H      1.61772366     2.93342577    -0.32275498
H      1.78329349     1.94623188     1.14541972
H      2.24218988     0.98329008    -1.73029717
H      4.42008936    -0.01537023    -0.54172180
H      2.69009515    -2.32877393    -0.28366039
H     -0.73343722    -0.70667861     0.36690553
      15
Molecule      19853 -1487.31980590   C1OC2C3NC3C2=C1
C      0.00854727     1.45110096     0.15099944
O      1.35238234     1.94985128    -0.02061365
C      2.05673540     0.93758422    -0.70070858
C      3.35024125     0.19275161    -0.25382973
N      3.10779877    -0.55604743     0.99533966
C      2.59015776    -1.10684280    -0.29721063
C      1.30146927    -0.33574633    -0.46802461
C      0.10599811    -0.06984442     0.03730104
H     -0.35065955     1.75358293     1.14246117
H     -0.66002362     1.90433025    -0.59942888
H      2.18814631     1.18462339    -1.76824685
H      4.35778304     0.40753555    -0.58801523
H      3.97546439    -1.05487127     1.20148329
H      2.89236584    -2.07994301    -0.65868596
H     -0.64267698    -0.73926565     0.44044991
      14
Molecule      19854 -1424.31848272   C1OC2C3OC3C2=C1
C     -0.00230657     1.45573268     0.12651425
O      1.34690805     1.94826291    -0.02416042
C      2.05541714     0.93834400    -0.69990822
C      3.33585663     0.18074449    -0.22127458
O      3.07560870    -0.55514336     0.97099738
C      2.58272856    -1.10240230    -0.26710850
C      1.29166188    -0.33651284    -0.47842734
C      0.09043078    -0.06545212     0.01071224
H     -0.37415365     1.75829932     1.11305830
H     -0.65750064     1.91192406    -0.63317224
H      2.20668789     1.18622187    -1.76493881
H      4.37122379     0.39219179    -0.46185983
H      2.89620621    -2.10064256    -0.54129243
H     -0.66814512    -0.73273158     0.39865088
      18
Molecule      19855 -1823.12271311   C1C2C1C1C=CCC21
C     -0.01914728     1.45399821    -0.03503379
C      1.31665819     0.76739058     0.04082620
C      0.01603868    -0.04117601     0.09319714
C      0.37728117    -0.71349601    -1.26014569
C     -0.34182614    -0.29790186    -2.51164250
C      0.36683882     0.58197885    -3.22434583
C      1.70697389     0.92775430    -2.60320884
C      1.71294674     0.10520114    -1.29322780
H     -0.30616971     1.98220828     0.86886927
H     -0.36471043     1.92416663    -0.95111719
H      2.00994202     0.98049495     0.84625288
H     -0.43113067    -0.55457558     0.93601352
H      0.49699731    -1.79602700    -1.15898521
H     -1.32641382    -0.66351408    -2.78433162
H      0.03901303     1.02410901    -4.16047255
H      2.53640519     0.65914950    -3.27015096
H      1.80138037     2.00589497    -2.41653573
H      2.60598297    -0.51249167    -1.18673369
      15
Molecule      19856 -1529.87938062   C1C2C1C1N=COC21
C      0.01286793     1.46902718    -0.07727770
C      1.33816435     0.76982803     0.03249310
C      0.00720595    -0.02192959     0.04820945
C      0.39034103    -0.69533610    -1.28870233
N     -0.30323749    -0.26437433    -2.50753115
C      0.47858701     0.57626495    -3.05289237
O      1.68315651     0.87962215    -2.49115271
C      1.72913597     0.08918994    -1.27873159
H     -0.28340360     2.00037798     0.82127361
H     -0.29410306     1.95690456    -0.99671203
H      2.02341707     0.96761311     0.84724333
H     -0.46528859    -0.53036639     0.87903541
H      0.44774563    -1.78364545    -1.22907344
H      0.28103618     1.10610469    -3.97906904
H      2.66826554    -0.46390056    -1.25879156
      16
Molecule      19857 -1635.36246734   C1C=CC2C3OC3C12
C     -0.05517347     1.56898111     0.02836050
C      1.40272631     1.98192764     0.02569092
C      2.25404508     0.95523911    -0.00302784
C      1.53661567    -0.36035473     0.00491132
C      1.30976580    -1.07577793     1.37012300
O      0.78417971    -0.11626541     2.28877187
C     -0.11907262    -0.72238558     1.35962549
C      0.00933344     0.02582039     0.01598085
H     -0.57373533     1.95052137     0.91683771
H     -0.58884098     1.97001109    -0.84236996
H      1.69762277     3.02631592     0.05034529
H      3.33475158     1.04447830    -0.00150868
H      1.83735232    -1.06329940    -0.77753075
H      1.83027946    -1.92918303     1.79023833
H     -0.98025105    -1.23546566     1.77365265
H     -0.57513029    -0.43940586    -0.77933809
      14
Molecule      19858 -1401.99169581   N1C2C1C1N=COC21
N      0.02315056     1.41221518    -0.20676522
C      1.31950075     0.75353320     0.04659851
C      0.04448250    -0.03864434     0.04958497
C      0.42905398    -0.72566391    -1.28523821
N     -0.28306419    -0.30149659    -2.48534072
C      0.44812602     0.60010199    -3.00056666
O      1.66185915     0.91231109    -2.45949484
C      1.75330012     0.10497043    -1.27670142
H     -0.25669989     1.87217647     0.65802152
H      1.95633911     1.06100127     0.86664535
H     -0.50310647    -0.47053825     0.87776922
H      0.51336355    -1.81111225    -1.20873212
H      0.21099725     1.16608812    -3.89445182
H      2.71264791    -0.41240908    -1.25772108
      13
Molecule      19859 -1339.72581373   O1C2C1C1N=COC21
O      0.02910107     1.37079866    -0.22034953
C      1.29752520     0.77666829     0.03670457
C      0.05199469    -0.02840927     0.03966808
C      0.45521201    -0.73973471    -1.28168251
N     -0.26439943    -0.32670248    -2.47873217
C      0.44888041     0.58935726    -2.99422203
O      1.65983079     0.91862954    -2.45536132
C      1.76672225     0.11454528    -1.27484327
H      1.88945813     1.18485792     0.84754555
H     -0.55477097    -0.39584449     0.85863872
H      0.55136202    -1.82322499    -1.19255770
H      0.20053680     1.15302501    -3.88630680
H      2.73708218    -0.38126234    -1.24426883
      20
Molecule      19860 -1953.92517939   C1C2C1C1CCCC21
C      0.01596489     1.46782558     0.00407526
C      1.33486431     0.75175525     0.07200044
C      0.01776033    -0.03255633     0.08026462
C      0.37080877    -0.67331159    -1.27861988
C     -0.37800638    -0.30122619    -2.57327620
C      0.73962716     0.21513617    -3.51220952
C      1.73439309     0.95745297    -2.58661078
C      1.71736411     0.12887765    -1.28719373
H     -0.27700586     1.96961359     0.92105618
H     -0.30109099     1.99085798    -0.89410815
H      2.02605873     0.92315381     0.88875954
H     -0.45465838    -0.55403382     0.90434207
H      0.52236272    -1.75126659    -1.18837489
H     -0.92920973    -1.14052289    -3.00730858
H     -1.10674051     0.49478089    -2.38405670
H      1.24577850    -0.63927485    -3.97915621
H      0.36029524     0.84314742    -4.32469437
H      2.73076517     1.04033667    -3.03045978
H      1.38293090     1.97824885    -2.39967968
H      2.59397177    -0.51714063    -1.20167129
      18
Molecule      19861 -1765.54244423   C1C2C1C1COCC21
C      0.00820097     1.48054780     0.02075600
C      1.32858536     0.75976114     0.07675421
C      0.01379086    -0.02341584     0.08509910
C      0.36920677    -0.66947667    -1.27053889
C     -0.34621815    -0.21689875    -2.54571089
O      0.26500439     1.01807916    -2.92613237
C      1.64553215     0.96946744    -2.55834623
C      1.71473190     0.13198275    -1.27906974
H     -0.27239084     1.96152437     0.95311026
H     -0.31140231     2.00759824    -0.87037495
H      2.02505678     0.91912819     0.89121194
H     -0.45034894    -0.55538760     0.90692146
H      0.48209966    -1.75265512    -1.20739709
H     -0.22101290    -0.96701552    -3.34394342
H     -1.41519719    -0.02403548    -2.41559235
H      2.23800377     0.49766725    -3.35953821
H      1.98621747     2.00198592    -2.43717670
H      2.61399272    -0.48279764    -1.22090553
      18
Molecule      19862 -1766.01809641   C1C2C1C1OCCC21
C     -0.07441495     1.46257566    -0.23681755
C      1.25715832     0.82222394     0.02297242
C     -0.02811979    -0.02200848    -0.01062946
C      0.51254541    -0.77965153    -1.23862089
O     -0.12067034    -0.64051339    -2.49279610
C      0.47442867     0.41964363    -3.24342477
C      1.84064702     0.77290571    -2.59443789
C      1.79994492     0.08838973    -1.21937451
H     -0.47537109     2.02794741     0.59891150
H     -0.33125948     1.88516680    -1.20216889
H      1.85994117     1.09391188     0.88086120
H     -0.56022967    -0.48457267     0.81186851
H      0.65286059    -1.84566053    -1.03835098
H      0.58430751     0.07358010    -4.27753680
H     -0.19621622     1.28920818    -3.26073116
H      2.66252624     0.37257451    -3.19416624
H      1.98072383     1.85486975    -2.52336087
H      2.70951645    -0.47327351    -1.00307998
      16
Molecule      19863 -1582.10573870   C1C2C1C1OCOC21
C      0.00436959     1.48673337    -0.08274421
C      1.32186154     0.78366525     0.04357711
C     -0.00477860    -0.00585950     0.05187680
C      0.37882463    -0.66809030    -1.27897756
O     -0.31238970    -0.24176677    -2.44439621
C      0.67702255     0.32285125    -3.28457847
O      1.65287971     0.92778378    -2.45668875
C      1.70870121     0.12334990    -1.28728867
H     -0.31125994     2.02641125     0.80372960
H     -0.27850248     1.95217690    -1.02064252
H      2.00717353     0.96791041     0.86064998
H     -0.48596510    -0.51585135     0.87623985
H      0.46103742    -1.75851196    -1.23729555
H      1.13837301    -0.45899590    -3.91384630
H      0.21654450     1.09000504    -3.91374146
H      2.62827410    -0.46874159    -1.25082212
      17
Molecule      19864 -1639.19153012   C1C2C3COCC3N12
C      0.08141132     1.46773379    -0.06786747
C      1.31428808     0.65632263    -0.08545665
C      1.68953536     0.09075138     1.29252291
C      1.73478306     1.02010906     2.50710534
O      0.37228027     1.27135988     2.86323546
C     -0.40236383     0.11512782     2.53557636
C      0.26455262    -0.52065967     1.31900974
N     -0.05554377    -0.00565553    -0.07211125
H     -0.19332891     2.04461058     0.80732138
H     -0.22853010     1.89588462    -1.01674678
H      1.95439294     0.59516669    -0.96025346
H      2.51342984    -0.62195755     1.26014866
H      2.26557055     0.53468018     3.34164583
H      2.20439491     1.98876984     2.31240043
H     -0.40401129    -0.59848622     3.37506401
H     -1.43082782     0.44215505     2.35558692
H      0.19215577    -1.60837934     1.31164402
      17
Molecule      19865 -1639.11183641   C1C2C3OCCC3N12
C      0.14213215     1.55123442     0.17531455
C      1.34250539     0.71288601     0.00946602
C      1.69315591    -0.07834335     1.27856513
O      1.93115276     0.60341870     2.48869440
C      0.71160759     0.77766988     3.21744227
C     -0.36872504    -0.13820981     2.58207498
C      0.24941973    -0.60923761     1.26076195
N     -0.06452216     0.10966390    -0.04026939
H     -0.09946730     2.01237323     1.12669302
H     -0.16268225     2.13884015    -0.68573387
H      1.96304833     0.76046591    -0.87966077
H      2.49277567    -0.80619476     1.12077328
H      0.90923184     0.51985407     4.26379165
H      0.41171963     1.83373631     3.19243874
H     -0.56886656    -1.00042931     3.22319544
H     -1.31671601     0.38572745     2.43255948
H      0.13025613    -1.67916501     1.09217708
      17
Molecule      19866 -1641.19014778   C1CC2C3NC3C2O1
C      0.19888103     1.22868140     0.37956682
C      1.48660110     1.88085871    -0.18726757
C      2.17192899     0.74809448    -0.96483547
C      3.10327551    -0.23097530    -0.22494507
N      2.41949164    -0.59908625     1.03470888
C      2.06265340    -1.30123140    -0.22382861
C      1.09708368    -0.38690923    -1.01354972
O     -0.08619034     0.07505801    -0.42362260
H      0.34774132     0.93046563     1.42079724
H     -0.67345302     1.88784343     0.31539474
H      1.23725772     2.70196725    -0.86556851
H      2.11111674     2.28024249     0.61521742
H      2.55628657     1.05066297    -1.93933789
H      4.17897073    -0.31274744    -0.31850525
H      3.04289037    -1.21995123     1.54931176
H      2.16535072    -2.37719614    -0.29808403
H      0.86950620    -0.79136209    -2.00377353
      18
Molecule      19867 -1768.08636762   C1CC2C3OC3C2C1
C     -0.00309302     1.53241096     0.04150874
C      1.49393606     1.92167695     0.01698195
C      2.13365653     0.86868513    -0.90421741
C      3.23944455    -0.05601127    -0.35018349
O      2.75835644    -0.61094872     0.88109294
C      2.33693831    -1.21778556    -0.34755845
C      1.16625973    -0.37658464    -0.90132812
C     -0.01012160    -0.01444866     0.02151067
H     -0.53739156     1.94948543     0.90088604
H     -0.49732994     1.91424176    -0.86112329
H      1.65431203     2.94807997    -0.32436862
H      1.91155233     1.83221998     1.02449461
H      2.36188045     1.23831403    -1.90643272
H      4.31508309     0.00831469    -0.47062695
H      2.54034104    -2.27626020    -0.46546107
H      0.86227112    -0.69200563    -1.90195099
H      0.18212248    -0.39404036     1.02969788
H     -0.96576231    -0.42464712    -0.31647129
      16
Molecule      19868 -1579.33402938   C1CC2C3OC3C2O1
C      0.20742054     1.22386522     0.37447892
C      1.48363525     1.88595665    -0.20470665
C      2.17825638     0.74896342    -0.96625506
C      3.07581064    -0.23152781    -0.18522976
O      2.37667187    -0.59593285     1.00841608
C      2.04525124    -1.28832320    -0.20248827
C      1.09566940    -0.38144094    -1.02884720
O     -0.08897371     0.08837035    -0.45007085
H      0.37346054     0.90502494     1.40764466
H     -0.66661024     1.88194959     0.34116701
H      1.21849266     2.68880754    -0.89842808
H      2.10412999     2.31373691     0.58652006
H      2.59109160     1.04094438    -1.93255963
H      4.15682288    -0.30608521    -0.16929980
H      2.13214894    -2.36895575    -0.18859365
H      0.87963210    -0.79357894    -2.01846870
      15
Molecule      19869 -1454.16095054   C1OC2C3NC3C2O1
C      0.20800317     1.27367430     0.32705849
O      1.31795782     1.87990610    -0.32390902
C      2.03248942     0.87033396    -0.99008763
C      3.09124337     0.04153177    -0.22914776
N      2.45522899    -0.41603849     1.02457614
C      2.18927162    -1.15706453    -0.22676278
C      1.09824927    -0.37113816    -0.98761353
O     -0.06842175     0.03760148    -0.32023351
H      0.43800048     1.10270350     1.38353711
H     -0.66343964     1.92922546     0.21068531
H      2.37284156     1.23717629    -1.96059047
H      4.16854315     0.09927542    -0.32133349
H      3.15571217    -0.94213290     1.54509253
H      2.43191464    -2.20846113    -0.31674655
H      0.83813481    -0.80222651    -1.95652619
      14
Molecule      19870 -1391.60139402   C1OC2C3OC3C2O1
C      0.20965148     1.27070149     0.31262749
O      1.31160663     1.88201006    -0.34646270
C      2.03222675     0.87212942    -1.00276807
C      3.06993356     0.04760077    -0.20060833
O      2.42359918    -0.39194360     0.99467436
C      2.17930683    -1.13754509    -0.19865965
C      1.09739218    -0.37183930    -1.00071674
O     -0.07204445     0.04080857    -0.34342827
H      0.44836939     1.09304466     1.36718528
H     -0.66306782     1.92638062     0.21336120
H      2.38967245     1.23159966    -1.96993139
H      4.15111699     0.11913979    -0.18789694
H      2.41136073    -2.19592858    -0.18408965
H      0.85000974    -0.81720516    -1.96655441
      17
Molecule      19871 -1637.73570815   C1OCC2C3NC3C12
C     -0.02218846     1.55106234    -0.01067478
O      1.35029230     1.94154310     0.05682720
C      2.05197861     1.00955168     0.88129613
C      1.38336113    -0.34976991     0.62969081
C      0.65381950    -1.08346496     1.77576222
N     -0.20320077    -0.07718845     2.44633395
C     -0.67468688    -0.73611064     1.20518766
C     -0.01750485     0.01593715     0.02759433
H     -0.58611150     1.95783212     0.83889459
H     -0.42618695     1.96428109    -0.93926560
H      3.10232079     1.04320990     0.57815678
H      1.97444956     1.28919317     1.94009170
H      1.97216398    -1.01910960     0.00145236
H      0.97728800    -1.97373507     2.30077967
H     -0.66072658    -0.54245617     3.22889448
H     -1.59915528    -1.30011051     1.19429071
H     -0.21658016    -0.44791535    -0.93915801
      16
Molecule      19872 -1576.00822919   C1OCC2C3OC3C12
C     -0.01901811     1.54322539    -0.01690842
O      1.35267136     1.93217499     0.04475963
C      2.05135730     1.00288510     0.87233227
C      1.38801766    -0.35829627     0.61505828
C      0.64977325    -1.06923101     1.77283940
O     -0.18977323    -0.09498622     2.40366270
C     -0.66377660    -0.72652546     1.20851422
C     -0.01397044     0.00760729     0.01282805
H     -0.57711701     1.94500608     0.83999865
H     -0.43112099     1.96348578    -0.93811388
H      3.10413800     1.04080327     0.58030103
H      1.96414727     1.28179922     1.93147822
H      1.97852703    -1.03325280    -0.00576301
H      0.96781722    -1.91233435     2.37492338
H     -1.61773277    -1.23775345     1.26412462
H     -0.22175039    -0.45896152    -0.95092742
      18
Molecule      19873 -1701.78936471   CC1C2C3NC3CN12
C     -0.29296405     1.58041085     0.10564760
C     -0.00954221     0.10257100    -0.04455809
C      0.61529564    -0.61358841    -1.19837110
C      1.48361624     0.03696404    -2.24623939
N      1.71727341     1.49604160    -2.13699624
C      2.69996785     0.55476566    -1.56684145
C      2.52674521     0.28522949    -0.07152706
N      1.30984642    -0.54292799     0.11702203
H      0.41841585     2.20907164    -0.42234825
H     -1.29265423     1.79728208    -0.28721903
H     -0.29870450     1.84131770     1.17100672
H     -0.76236080    -0.49440839     0.47429065
H      0.22572194    -1.59061331    -1.47936481
H      1.52245359    -0.42197629    -3.22818173
H      2.06195407     1.84096497    -3.03023802
H      3.68914575     0.49773632    -2.01129150
H      3.37940396    -0.29546597     0.29603128
H      2.47789130     1.20985453     0.51360353
      17
Molecule      19874 -1640.97679456   CC1C2C3OC3CN12
C     -0.26934050     1.60125523     0.03538820
C     -0.00575640     0.11582037    -0.07621202
C      0.62790797    -0.62728724    -1.20874196
C      1.51550889     0.02988692    -2.23379103
O      1.74265471     1.43978068    -2.09288535
C      2.71041854     0.53935410    -1.54147993
C      2.53590174     0.24662980    -0.05484928
N      1.29679513    -0.54861867     0.11975018
H      0.48543123     2.21196993    -0.45077107
H     -1.23713567     1.83238161    -0.42288600
H     -0.33647007     1.87774101     1.09419323
H     -0.77962574    -0.45951128     0.43518193
H      0.23575823    -1.60094262    -1.49673247
H      1.52270845    -0.34252832    -3.25419301
H      3.70150935     0.59205444    -1.98732898
H      3.37576635    -0.36356096     0.29603983
H      2.51794845     1.16158479     0.54731847
      20
Molecule      19875 -1949.23831117   CC1C2CC3CC3C12
C     -0.27495340     1.55679960    -0.11090496
C      0.02340971     0.07515411     0.03683422
C      1.32008422    -0.60651207    -0.34037622
C      2.64192115     0.17670813    -0.35129942
C      3.01992948     0.46403661     1.11078076
C      2.22308194     1.44541602     1.93504805
C      1.88675362    -0.02700578     1.99006118
C      0.83222664    -0.65334400     1.10016358
H      0.61493946     2.15910169    -0.30505458
H     -0.94546373     1.70543222    -0.96424096
H     -0.77507051     1.96819862     0.77241280
H     -0.84032229    -0.52365548    -0.24824437
H      1.26390082    -1.47648688    -0.98729892
H      3.41751618    -0.44796202    -0.80556921
H      2.59092533     1.08876328    -0.95886708
H      4.05555993     0.30814959     1.39471974
H      2.72548284     1.85590134     2.80591570
H      1.54901596     2.14384589     1.46271342
H      2.08865860    -0.54982865     2.91852482
H      0.37693274    -1.55557275     1.49535179
      18
Molecule      19876 -1768.48295360   CC1C2CC3OC3C12
C     -0.20838120     1.59823310     0.03061429
C      0.04470777     0.10481167     0.07950701
C      1.34352854    -0.59793979    -0.23634203
C      2.70223908     0.11236260    -0.13057301
C      2.92264181     0.40463054     1.35091384
O      2.00895958     1.34736643     1.92352110
C      1.74529926    -0.05340531     2.10864570
C      0.74887293    -0.68806331     1.16846252
H      0.67146680     2.18279432     0.28676250
H     -0.54232535     1.87815594    -0.97539906
H     -1.00403578     1.87752691     0.73014342
H     -0.80616593    -0.45471261    -0.30802412
H      1.29589122    -1.44672234    -0.91087662
H      3.49209650    -0.55987420    -0.48321705
H      2.76673325     1.02591725    -0.73239882
H      3.93135443     0.44364521     1.75716187
H      1.79675386    -0.39356903     3.13952382
H      0.27396549    -1.59566767     1.52537795
      18
Molecule      19877 -1758.73459400   CC1C2OC3CC3C12
C     -0.05686039     1.57988479    -0.03158640
C      0.04928640     0.06978233     0.05457864
C      1.31115722    -0.69661463    -0.25088270
O      2.53666695    -0.00544219    -0.13935955
C      2.94558252     0.06252694     1.21106308
C      2.30715687     1.08227844     2.11654884
C      1.78986774    -0.34622990     2.08679782
C      0.70711887    -0.79758563     1.13178544
H      0.92215351     2.04338816    -0.16839288
H     -0.66483385     1.84974911    -0.90126319
H     -0.53443437     2.01958517     0.84996066
H     -0.83443415    -0.43405272    -0.33366404
H      1.33588558    -1.49290236    -0.98927294
H      3.97614767    -0.24344306     1.36228857
H      2.87981995     1.35959259     2.99653794
H      1.72065252     1.88528849     1.69830114
H      1.93681262    -0.96128916     2.96668980
H      0.15496835    -1.67984020     1.43432729
      18
Molecule      19878 -1698.27091911   CN1C2CC3NC3C12
C     -0.36352331     1.51964371    -0.06464259
N      0.06204201     0.13311024     0.05915477
C      1.34946920    -0.39997722    -0.32129253
C      2.62322317     0.46287816    -0.34250324
C      2.92326356     0.83435538     1.11150925
N      1.94590932     1.74389517     1.73798315
C      1.84318257     0.28632971     1.97522701
C      0.85728440    -0.47488549     1.10631056
H      0.43788936     2.26075557    -0.03093876
H     -0.91176368     1.61365343    -1.00955934
H     -1.05891222     1.74716814     0.74877039
H      1.32017237    -1.24489888    -1.00834412
H      3.44547984    -0.14021780    -0.74192284
H      2.53189234     1.34805672    -0.98156651
H      3.95660829     0.88903046     1.44104905
H      2.37177297     2.18414577     2.55042185
H      2.03857261    -0.09564172     2.97189456
H      0.43671090    -1.37949372     1.54164476
      17
Molecule      19879 -1637.48407685   CN1C2CC3OC3C12
C     -0.32614185     1.53947725    -0.01633529
N      0.07129098     0.14072325     0.07109058
C      1.34803583    -0.40512920    -0.32549449
C      2.63293012     0.43945235    -0.34810772
C      2.92089566     0.82381461     1.10070909
O      1.95258859     1.68610363     1.70771272
C      1.85778416     0.27801948     1.96171036
C      0.86559493    -0.48991923     1.10544336
H      0.49214815     2.26310242     0.00101984
H     -0.89875643     1.66357100    -0.94247748
H     -0.99178684     1.76871061     0.82077696
H      1.30101069    -1.24389802    -1.01831744
H      3.45484885    -0.17641931    -0.72947346
H      2.56368456     1.31971968    -0.99692188
H      3.94434590     0.98654984     1.43216656
H      2.01431203    -0.02143258     2.99462461
H      0.44222448    -1.39124527     1.54369325
      18
Molecule      19880 -1765.15589840   OC1C2CC3CC3C12
O     -0.00809067     1.45176059    -0.13990998
C     -0.06001491     0.05833363    -0.01665477
C     -0.46003575    -0.63537459     1.25994062
C     -1.20907093     0.15197238     2.34583483
C     -2.62440325     0.43194972     1.81977817
C     -2.83080151     1.41421335     0.69456398
C     -2.69852553    -0.06209294     0.38862430
C     -1.36749236    -0.69101607     0.02783926
H      0.73526219     1.76248960     0.38847073
H      0.72145384    -0.44827030    -0.58644790
H      0.13286785    -1.48779874     1.57705201
H     -1.26684615    -0.46023194     3.25095639
H     -0.68317147     1.07373294     2.62477066
H     -3.44941871     0.27291779     2.50642134
H     -3.82800478     1.83368062     0.60152761
H     -2.02848197     2.07837470     0.41166628
H     -3.57541764    -0.58566213     0.02449600
H     -1.41930380    -1.58428350    -0.58543616
      17
Molecule      19881 -1636.78754134   OC1C2CC3CN3C12
O      0.09140819     1.42919850    -0.11197033
C     -0.01950511     0.03911908     0.00003907
C     -0.46209783    -0.64575093     1.26913697
C     -1.22771953     0.18514239     2.30749550
C     -2.60832146     0.44518605     1.69325024
C     -2.75673251     1.36137237     0.53330303
N     -2.65448817    -0.09868738     0.32147232
C     -1.35190221    -0.68076507     0.03113478
H      0.85304222     1.70471532     0.41000522
H      0.74096721    -0.49870825    -0.56939823
H      0.09266724    -1.51128653     1.61617211
H     -1.32879574    -0.38800626     3.23294583
H     -0.70939146     1.11671491     2.56191548
H     -3.47576746     0.23801797     2.31625347
H     -3.74173221     1.76104395     0.30419220
H     -1.92262054     1.98779713     0.25348605
H     -1.42276304    -1.56779073    -0.58955080
      17
Molecule      19882 -1648.26406202   OC1C2CC3NC3C12
O      0.05004674     1.41517671    -0.13606995
C     -0.03336727     0.04034643    -0.00387104
C     -0.41065555    -0.67913410     1.26811239
C     -1.15425801     0.08155228     2.37452742
C     -2.53027903     0.43635034     1.81192095
N     -2.50261614     1.40213035     0.69213548
C     -2.61954304    -0.05992091     0.41347148
C     -1.33114556    -0.75139774     0.03734631
H     -0.82606534     1.76754540     0.11889538
H      0.76527226    -0.43998951    -0.56499690
H      0.19019888    -1.53154156     1.56941199
H     -1.27779790    -0.56404498     3.24949110
H     -0.61259494     0.97745180     2.69870667
H     -3.38880892     0.46699722     2.47512646
H     -3.40701248     1.85345932     0.59061874
H     -3.54971075    -0.41451277    -0.01589415
H     -1.42076642    -1.64989731    -0.56309680
      16
Molecule      19883 -1585.70889807   OC1C2CC3OC3C12
O      0.05660700     1.40570393    -0.14821910
C     -0.03518654     0.03096739    -0.00393062
C     -0.41027451    -0.68081888     1.26914823
C     -1.15488143     0.07890304     2.37486720
C     -2.51947900     0.44371417     1.80347139
O     -2.48688236     1.36916175     0.69988105
C     -2.61079562    -0.05202967     0.42028958
C     -1.33507603    -0.75715226     0.03893348
H     -0.79749784     1.77383629     0.12628027
H      0.76053435    -0.45170094    -0.56580394
H      0.19059985    -1.53302645     1.56980407
H     -1.29351157    -0.56725920     3.24763220
H     -0.61366041     0.97117131     2.71040800
H     -3.37689540     0.57054469     2.45962755
H     -3.54721635    -0.32828051    -0.05423273
H     -1.43440492    -1.65394127    -0.56215754
      17
Molecule      19884 -1638.57908088   OC1C2CN3CC3C12
O      0.09066308     1.42299777    -0.08948746
C     -0.00459069     0.03048864     0.00375108
C     -0.44735963    -0.67680274     1.25845042
C     -1.21317524     0.11045622     2.32908266
N     -2.58911685     0.38241670     1.84511530
C     -2.71421348     1.42516409     0.81444499
C     -2.63670660    -0.00819273     0.42159096
C     -1.33813855    -0.66942134     0.01603946
H      0.86834997     1.69631272     0.40946919
H      0.76326934    -0.49061972    -0.57076043
H      0.09784119    -1.56117477     1.57285301
H     -1.28684888    -0.49656908     3.23652126
H     -0.71575632     1.04856901     2.60419468
H     -3.67977573     1.92586482     0.81066567
H     -1.86232338     2.05560423     0.59853777
H     -3.53538834    -0.52507034     0.09402487
H     -1.43064172    -1.54599987    -0.61536967
      16
Molecule      19885 -1573.47999354   OC1C2OC3CC3C12
O      0.17897970     1.39285295    -0.01567585
C     -0.01306888     0.01321802    -0.03418058
C     -0.46132520    -0.69510838     1.20698964
O     -1.03499529     0.16650375     2.17217659
C     -2.39094881     0.43580693     1.84877539
C     -2.71046257     1.44535124     0.77670373
C     -2.66061247    -0.03842377     0.44762821
C     -1.37470616    -0.68997857    -0.00801447
H      0.15422672     1.65561743     0.91442857
H      0.72983013    -0.49479345    -0.64585424
H      0.04931911    -1.55254566     1.63474578
H     -3.06120015     0.28971583     2.68963418
H     -3.69897368     1.89073224     0.83276426
H     -1.93866516     2.08963475     0.38367170
H     -3.57838089    -0.55230107     0.18812090
H     -1.46567265    -1.56691754    -0.63815267
      16
Molecule      19886 -1634.81151402   C#CC1C2C3CC3C12
C     -0.29270240    -1.29527519    -0.21652208
C     -0.05796829    -0.12737516    -0.04258471
C      0.09904602     1.29744888     0.08267249
C      0.50362241     2.14393756     1.27930976
C      1.73322777     1.66996749     2.10120372
C      2.38562630     0.40858542     1.60554737
C      2.58106385     1.68754841     0.83844723
C      1.34876201     2.16146224     0.02056986
H     -0.46786509    -2.33407223    -0.34872060
H     -0.70298519     1.81158054    -0.44866836
H     -0.16982775     2.90841253     1.64675430
H      1.96248260     2.09801478     3.06819566
H      3.25710966     0.11869175     2.18663957
H      1.81953890    -0.42393284     1.21387647
H      3.55726255     2.13108329     0.69295293
H      1.42397708     2.94146219    -0.72703646
      15
Molecule      19887 -1507.65738779   C#CC1C2C3CC3N12
C     -0.37811365    -1.29171142    -0.28412802
C     -0.11716172    -0.13958031    -0.05300793
C      0.04300574     1.27870283     0.11114373
C      0.53202695     2.08324521     1.26763066
C      1.75650676     1.58623787     2.05222972
C      2.30916883     0.28782520     1.53257393
C      2.47623363     1.54134685     0.72289003
N      1.28220275     2.10432510    -0.03298045
H     -0.57611111    -2.31983667    -0.46215975
H     -0.74627330     1.80955435    -0.42270201
H     -0.02891380     2.95630096     1.59042644
H      2.06184830     2.03580349     2.98696378
H      3.23366733    -0.00493314     2.02351989
H      1.68326156    -0.54024256     1.23733240
H      3.44010793     1.93188215     0.42472035
      15
Molecule      19888 -1508.98833537   C#CC1C2C3CN3C12
C     -0.30825673    -1.29634033    -0.23832022
C     -0.07371963    -0.12900602    -0.06089172
C      0.08836595     1.29203682     0.08376682
C      0.47718240     2.11017092     1.30174239
C      1.74671678     1.62914041     2.02740509
C      2.43832097     0.46844276     1.43084030
N      2.58815862     1.79132127     0.78654683
C      1.32450505     2.18400004     0.05679022
H     -0.48725658    -2.33352978    -0.37881801
H     -0.69909852     1.82382034    -0.45218899
H     -0.19675804     2.84291671     1.72602074
H      2.06270071     2.08147746     2.96172463
H      3.36166863     0.16459532     1.91731297
H      1.90167477    -0.32872505     0.93741755
H      1.42366218     2.95868852    -0.69341790
      15
Molecule      19889 -1508.03201094   C#CC1C2C3NC3C12
C     -0.20794794    -1.30774153    -0.15793725
C      0.02816787    -0.14098290     0.01669860
C      0.12941736     1.29062362     0.10516166
C      0.50092658     2.17587194     1.28314025
C      1.75031009     1.71513532     2.08444600
N      2.24885698     0.44498727     1.51130530
C      2.57146498     1.73288211     0.85742103
C      1.34809887     2.19417325     0.01723441
H     -0.35688402    -2.35228942    -0.27226599
H     -0.68955065     1.76624018    -0.43603054
H     -0.18229136     2.93246358     1.64798865
H      1.98557320     2.01502560     3.09679604
H      3.06588432     0.16577515     2.05404002
H      3.59290709     2.04976337     0.69500863
H      1.41460937     2.96695912    -0.73821931
      14
Molecule      19890 -1447.56519851   C#CC1C2C3OC3C12
C     -0.12878412    -1.29628621    -0.10385912
C      0.05521205    -0.11623189     0.03654845
C      0.12295461     1.31856693     0.10173405
C      0.49429183     2.20295553     1.27916034
C      1.74354500     1.70383285     2.06940623
O      2.21983516     0.48547654     1.49303953
C      2.55510113     1.72066648     0.85637335
C      1.34153790     2.22051755     0.01277304
H     -0.24266791    -2.34754804    -0.19607691
H     -0.70139220     1.77878212    -0.44339610
H     -0.17872504     2.96510331     1.64992880
H      1.97825018     1.90226337     3.10762589
H      3.60166703     1.93593887     0.68110524
H      1.41755686     2.99819753    -0.73604267
      15
Molecule      19891 -1553.27795370   N#CC1C2C3CC3C12
N     -0.28505785    -1.21788870    -0.20911981
C     -0.08562731    -0.08764939    -0.05941235
C      0.07791536     1.33849359     0.07044087
C      0.50230549     2.15515602     1.27810981
C      1.71883428     1.63386844     2.09043018
C      2.34122512     0.36685394     1.57327548
C      2.56611379     1.65183873     0.82602516
C      1.34539429     2.17303513     0.01995915
H     -0.72457152     1.84901727    -0.46005745
H     -0.16220244     2.92096618     1.65743239
H      1.95630663     2.04165375     3.06372661
H      3.20723453     0.05229020     2.14911891
H      1.76702101    -0.45851878     1.17676880
H      3.55113707     2.07548019     0.68374083
H      1.43338637     2.95480234    -0.72369331
      14
Molecule      19892 -1424.62847240   N#CC1C2C3CC3N12
N     -0.36668960    -1.20733648    -0.29381763
C     -0.13973646    -0.09153814    -0.08692164
C      0.02911500     1.32878116     0.08984453
C      0.53063335     2.09045954     1.26846074
C      1.73840740     1.54044826     2.04263166
C      2.26191176     0.24401030     1.49014901
C      2.46207448     1.51166967     0.71357224
N      1.28101127     2.12522421    -0.02927810
H     -0.75897594     1.85956269    -0.44305803
H     -0.02078138     2.96169827     1.60968793
H      2.04981241     1.95870623     2.98939711
H      3.17928592    -0.07834394     1.97529433
H      1.62897990    -0.57428577     1.18035417
H      3.43298766     1.88945570     0.42365895
      14
Molecule      19893 -1426.66223059   N#CC1C2C3CN3C12
N     -0.30948110    -1.21938435    -0.23226498
C     -0.10625143    -0.09012390    -0.07979756
C      0.06737379     1.33134735     0.06775067
C      0.47402003     2.11691315     1.29756451
C      1.72712921     1.58517907     2.01677266
C      2.39722301     0.42355466     1.39839036
N      2.57554820     1.75392755     0.77943580
C      1.32612259     2.19221838     0.05778801
H     -0.71599936     1.86253857    -0.47092974
H     -0.18987443     2.85129839     1.73364050
H      2.04919910     2.01242371     2.96019201
H      3.31220615     0.09560198     1.88408264
H      1.85979053    -0.36438763     0.89021384
H      1.43970351     2.96779470    -0.68884347
      14
Molecule      19894 -1427.77354986   N#CC1C2C3NC3C12
N     -0.22114626    -1.22020673    -0.16596802
C      0.00383489    -0.09757622     0.00089802
C      0.10640201     1.33868851     0.09041579
C      0.49609306     2.19608463     1.27925509
C      1.72769748     1.67008877     2.06916604
N      2.16539920     0.40072321     1.45499974
C      2.54922704     1.68781775     0.84168932
C      1.34237934     2.21445219     0.01485442
H     -0.71402844     1.80554612    -0.45195189
H     -0.17682068     2.95452202     1.65738520
H      1.97156904     1.92909070     3.09017733
H      2.96061746     0.04389082     1.98209701
H      3.58252502     1.96385280     0.68319685
H      1.42513039     2.98929462    -0.73600788
      13
Molecule      19895 -1366.17533785   N#CC1C2C3OC3C12
N     -0.15477153    -1.21333026    -0.12008888
C      0.02370812    -0.07879547     0.01540481
C      0.09891137     1.36036666     0.08592851
C      0.48968277     2.21380907     1.27522769
C      1.72121009     1.65300274     2.05368395
O      2.14702910     0.43341041     1.44321779
C      2.53286872     1.67010281     0.84063331
C      1.33614665     2.23157821     0.01011569
H     -0.72571691     1.81516740    -0.45941864
H     -0.17229062     2.97816543     1.65943756
H      1.95877016     1.81325788     3.09729836
H      3.58598205     1.84753734     0.66537287
H      1.42869870     3.01177184    -0.73338856
      16
Molecule      19896 -1607.98862177   O=CC1C2C3CC3C12
O     -0.46988551     0.60925249    -1.09744237
C     -0.06057844     1.08451594    -0.06815239
C      1.09992894     2.04226084    -0.00137415
C      1.17748374     3.53200679    -0.29167413
C      0.04719827     4.41633045     0.28969275
C     -1.01388958     3.66164629     1.03273429
C      0.33253443     3.85935899     1.67737984
C      1.48605851     2.98781458     1.09825244
H     -0.48213554     0.77616678     0.91456139
H      1.97371806     1.55806073    -0.43985393
H      1.87195006     3.90135775    -1.03517068
H     -0.07930040     5.44774171    -0.01191084
H     -1.79155422     4.29249677     1.45507622
H     -1.39125048     2.70287767     0.69619367
H      0.44229538     4.40163973     2.60711217
H      2.44916680     2.93020996     1.58977130
      15
Molecule      19897 -1479.91456666   O=CC1C2C3CC3N12
O     -0.13887894    -0.09168172    -0.18231888
C     -0.06352219     1.10907768    -0.21885193
C      1.14931832     1.92318408     0.12847564
C      1.47200047     2.85899003     1.24092371
C      1.10029116     2.44459757     2.67253444
C      0.35071287     1.14848369     2.72463672
C      1.81565348     1.14129916     2.38708026
N      2.27354674     1.59702464     1.00787956
H     -0.89308843     1.73171172    -0.62846383
H      1.53907047     2.31477638    -0.81864299
H      1.91185742     3.82902883     1.02836066
H      1.20143877     3.12091179     3.51011318
H      0.16561643     0.79558460     3.73563867
H     -0.44020947     0.89191329     2.03445797
H      2.54737209     0.59430975     2.96574435
      15
Molecule      19898 -1481.46451504   O=CC1C2C3CN3C12
O     -0.46938769     0.35621661    -0.83359332
C      0.01750924     0.99215851     0.06632539
C      1.11898891     2.00273931    -0.06991337
C      1.54762064     2.81434549    -1.25020714
C      0.41143115     3.62828536    -1.90324751
C     -0.91229528     3.56063191    -1.25326208
N      0.13390513     4.38985357    -0.62791149
C      1.17344422     3.52276752     0.03812457
H     -0.28682377     0.81455801     1.12404705
H      1.98141519     1.62815666     0.48939890
H      2.51926344     2.71287320    -1.71518428
H      0.57117157     4.16592732    -2.83170782
H     -1.69249660     4.17389546    -1.69684263
H     -1.28127197     2.66806743    -0.76856709
H      1.78979482     4.00181054     0.78834817
      15
Molecule      19899 -1487.31980590   O=CC1C2C3NC3C12
O     -0.16823996     0.17583852     0.46465927
C     -0.06802644     1.21889877    -0.13247498
C      1.17086038     2.08340052    -0.06275081
C      1.24410774     3.58027765    -0.19985190
C      0.07398444     4.29648100     0.53487335
N     -0.80882056     3.24894977     1.09133975
C      0.43146565     3.63241440     1.80535100
C      1.61714855     2.90208150     1.12198492
H     -0.82730745     1.54983687    -0.86988663
H      2.01544849     1.58646086    -0.53909118
H      1.89421029     4.08036924    -0.90546780
H     -0.28854416     5.29552161     0.33347907
H     -1.60503955     3.68878709     1.54931361
H      0.40288532     3.98865436     2.82599377
H      2.59331762     2.79588710     1.57580656
      14
Molecule      19900 -1425.26664953   O=CC1C2C3OC3C12
O     -0.16451677     0.18511215     0.46782624
C     -0.06143219     1.23101232    -0.11986491
C      1.18785437     2.08129491    -0.05745230
C      1.25332829     3.57625683    -0.19816779
C      0.06348477     4.27000882     0.53584346
O     -0.78452132     3.25549096     1.09707910
C      0.41650197     3.62379967     1.79567482
C      1.62400075     2.90327179     1.12836073
H     -0.84418266     1.59222371    -0.81790641
H      2.03185346     1.57762714    -0.52666244
H      1.90259797     4.08582346    -0.89718597
H     -0.38410873     5.22899615     0.30727647
H      0.31928633     3.93195775     2.82871844
H      2.59801282     2.80746751     1.58835868
      15
Molecule      19901 -1497.90212558   O=CN1C2C3CC3C12
O      0.07900336     0.04881881     0.41681028
C      0.04389655     1.19564480     0.03980453
N      1.08091204     1.86028529    -0.58648061
C      2.46974876     1.77936161    -0.16722887
C      3.38998159     2.37658990    -1.27464391
C      2.60615490     2.88750858    -2.45209080
C      2.62516155     3.69465057    -1.18253391
C      1.72432835     3.07009356    -0.07562880
H     -0.86377249     1.82745364     0.09469411
H      2.75764917     1.08632184     0.61168169
H      4.45939112     2.21724932    -1.29658768
H      3.21241785     3.29702609    -3.25371752
H      1.70092113     2.38366328    -2.76917632
H      3.01612115     4.70132283    -1.12289843
H      1.33341923     3.57616299     0.79848652
      14
Molecule      19902 -1372.63366530   O=CN1C2C3NC3C12
O      0.28517574     0.19082817    -0.58869573
C      0.30624635     1.38034452    -0.40980099
N      1.26715675     2.03031911     0.37061522
C      2.69040037     1.98520294     0.26353656
C      3.16827135     2.22266691    -1.21670905
N      1.96672546     2.38541428    -2.06534824
C      2.45386806     3.51529688    -1.26163758
C      1.93260722     3.29158975     0.20533389
H     -0.49819374     2.07305845    -0.71851278
H      3.30267149     1.56196733     1.04987895
H      4.12121927     1.92708106    -1.63226334
H      2.26652214     2.50572389    -3.03096369
H      2.73015405     4.46566110    -1.69739030
H      1.82364346     4.06876442     0.95173160
      13
Molecule      19903 -1305.02516760   O=CN1C2C3OC3C12
O      0.07258822     0.03863115     0.32891926
C      0.05116609     1.19657309    -0.01092876
N      1.11389825     1.87910564    -0.57044400
C      2.48352052     1.78567828    -0.12306414
C      3.40559638     2.42350863    -1.23131083
O      2.58432534     2.86880749    -2.30755932
C      2.66962978     3.68694118    -1.14636328
C      1.72921672     3.07983425    -0.03388766
H     -0.85599504     1.82940582     0.02374302
H      2.77143439     1.09764752     0.65971358
H      4.44549874     2.19856375    -1.43066875
H      2.97577400     4.71941587    -1.25782081
H      1.34074973     3.58425927     0.84148975
      20
Molecule      19904 -1913.80912655   CCC1C2C3CC3C12
C     -0.59835629     1.53823666    -0.37204651
C      0.01372284     0.21905605     0.11636254
C      0.77887774    -0.49300412    -1.00619791
C      2.10806328    -1.21076610    -1.00418022
C      2.35593778    -2.25716743     0.11828676
C      1.23663376    -2.43221347     1.10897198
C      1.08671876    -2.99127584    -0.28031390
C      0.83215097    -1.94894241    -1.40511036
H      0.17717909     2.22270955    -0.73318269
H     -1.29929197     1.36615202    -1.19633421
H     -1.14384969     2.04464253     0.43037237
H      0.68096503     0.42928427     0.95898107
H     -0.78744532    -0.42247772     0.49837648
H      0.72799946     0.09440197    -1.92514859
H      2.91783285    -0.89051332    -1.64894895
H      3.33951060    -2.67377404     0.29341100
H      1.44380092    -3.19560109     1.85502357
H      0.64393819    -1.61453561     1.49082209
H      0.95720399    -4.05170268    -0.45456814
H      0.53637492    -2.26860897    -2.39725249
      19
Molecule      19905 -1787.91001925   CCC1C2C3CC3N12
C     -0.25496089     1.56864788     0.13691769
C      0.13897048     0.11854821    -0.17198632
C      0.80308097    -0.54156974     1.03758193
C      0.79986976    -1.93392581     1.55312505
C      0.96868979    -3.09897511     0.56226203
C      1.05866320    -2.66834681    -0.87472675
C      2.20279169    -2.38636514     0.06586864
N      2.09111291    -1.28097961     1.09995045
H      0.62194845     2.16425345     0.41154895
H     -0.72482568     2.04136701    -0.73079880
H     -0.96518078     1.61707472     0.96943949
H     -0.75470836    -0.43711231    -0.47525659
H      0.82630567     0.10946724    -1.02324050
H      0.82491662     0.15189106     1.88071763
H      0.64125378    -2.13623312     2.60948444
H      0.84745006    -4.13032626     0.86484846
H      1.28522864    -3.49200258    -1.54739799
H      0.41858648    -1.92079249    -1.31532534
H      3.20354268    -2.75584771    -0.11679561
      19
Molecule      19906 -1788.33107811   CCC1C2C3CN3C12
C     -0.91634751     1.34065960     0.53524384
C     -0.13093841     0.16381806    -0.05844981
C      0.67366421    -0.56679024     1.02023816
C      0.60041046    -1.99871522     1.48006770
C      0.76841118    -3.04218291     0.35729992
C      1.03457493    -2.52812547    -1.00659806
N      2.12953625    -2.52394575    -0.01886474
C      1.92373268    -1.42661307     1.00599393
H     -0.24275055     2.07982094     0.98256056
H     -1.50788004     1.84865752    -0.23246232
H     -1.60321360     0.99977656     1.31741755
H     -0.83625573    -0.52045155    -0.53903069
H      0.53537414     0.53859134    -0.84520116
H      0.77104447     0.06407713     1.90644858
H      0.29959015    -2.28945260     2.47865825
H      0.62575951    -4.10143027     0.54757798
H      1.19541636    -3.28271144    -1.77305308
H      0.62517668    -1.60218810    -1.37892873
H      2.80641055    -1.14418812     1.56695059
      19
Molecule      19907 -1790.04104141   CCC1C2C3NC3C12
C     -0.28478118     1.58925662    -0.14634245
C      0.17034601     0.16885220     0.21322611
C      0.86083088    -0.51105838    -0.97300449
C      2.10183676    -1.37237617    -1.02587559
C      2.16576518    -2.51107302     0.03043702
N      0.98263727    -2.42419748     0.92640367
C      0.86784237    -3.04188958    -0.42094138
C      0.75045311    -1.92502030    -1.49579718
H      0.56400457     2.21775480    -0.44040300
H     -0.99387379     1.58137610    -0.98243203
H     -0.77803391     2.07394727     0.70228574
H      0.84673059     0.20118314     1.07040525
H     -0.68728064    -0.42545726     0.53663530
H      0.88931775     0.15486890    -1.83815906
H      2.96059262    -1.11133603    -1.63233772
H      3.06609290    -3.02623703     0.33854491
H      1.06421595    -3.19148333     1.59414345
H      0.53111676    -4.06297579    -0.54306192
H      0.43757251    -2.14307438    -2.50967986
      18
Molecule      19908 -1729.76059929   CCC1C2C3OC3C12
C      0.00728499     1.55660879     0.29521712
C      0.08307352     0.13005065    -0.26273590
C     -1.29008420    -0.55080177    -0.24834541
C     -1.93188288    -1.43515928    -1.29130799
C     -0.98353147    -2.53700823    -1.85676636
O      0.31949689    -2.40074313    -1.27163068
C     -0.71717589    -3.04581234    -0.51795231
C     -1.65142801    -1.97089422     0.11840691
H      0.98982621     2.03882625     0.28301796
H     -0.67602500     2.17892729    -0.29405798
H     -0.35242165     1.56067414     1.33060713
H      0.47747934     0.15332276    -1.28157843
H      0.79668034    -0.45653514     0.32104334
H     -2.05785727     0.11106679     0.15589256
H     -2.89292233    -1.21404658    -1.73863579
H     -1.05507178    -3.02976600    -2.81874160
H     -0.52358397    -4.04503278    -0.14726990
H     -2.36964667    -2.21366076     0.89159268
      19
Molecule      19909 -1786.96122494   CCN1C2C3CC3C12
C      0.72881574     1.59787976    -0.22829176
C     -0.02988070     0.27027998    -0.16612805
N      0.44046383    -0.52108705     0.97254520
C     -0.25377883    -1.26518904     1.97943044
C     -1.31359280    -2.31870315     1.49606492
C     -1.51079421    -2.39212912     0.00716241
C     -0.25815381    -2.96322511     0.61202955
C      0.79047318    -1.90291780     1.10485473
H      1.80308933     1.42271244    -0.33846537
H      0.38712449     2.20145529    -1.07640588
H      0.57521726     2.17256793     0.68987299
H     -1.10414654     0.46806459    -0.07138998
H      0.12457292    -0.28230211    -1.10043884
H     -0.19204927    -0.94853459     3.01602625
H     -1.98206713    -2.80916066     2.19186765
H     -2.22839408    -3.14997311    -0.29702446
H     -1.51518272    -1.52240798    -0.63215203
H     -0.00903930    -4.01403052     0.53924638
H      1.81616289    -2.17496684     1.33411709
      18
Molecule      19910 -1662.65661920   CCN1C2C3NC3C12
C     -0.12325331     1.59868813     0.54320006
C      0.16662479     0.23894213    -0.09531938
N     -1.07933534    -0.53122597    -0.20040519
C     -1.61068003    -1.31251393    -1.27297900
C     -0.62563871    -2.37544209    -1.89088857
N      0.70567814    -2.22256504    -1.25386114
C     -0.38275559    -2.95052812    -0.55603643
C     -1.36203998    -1.90121258     0.09348058
H      0.79617825     2.18849568     0.62999719
H     -0.84056366     2.16700357    -0.05728196
H     -0.54918437     1.47711154     1.54414812
H      0.60805728     0.36704760    -1.08701094
H      0.89666492    -0.31629817     0.49921932
H     -2.54201417    -1.02616859    -1.75139194
H     -0.74820627    -2.86604144    -2.84740680
H      1.31490699    -2.92791939    -1.66859647
H     -0.27616023    -3.98372967    -0.25310151
H     -2.06307555    -2.16013769     0.88073066
      17
Molecule      19911 -1601.71164455   CCN1C2C3OC3C12
C     -0.42513957     1.56878449    -0.29713129
C      0.02035490     0.19247057     0.19823652
N      0.74171418    -0.50911139    -0.87429883
C      1.94606959    -1.27720331    -0.81175885
C      1.97442529    -2.35069371     0.35084062
O      0.78031135    -2.22519534     1.13008754
C      0.72009178    -2.92529288    -0.11695369
C      0.64753138    -1.87205689    -1.29603718
H      0.43662137     2.17318618    -0.59688593
H     -1.08574307     1.47602660    -1.16476265
H     -0.96486144     2.10564847     0.49068107
H      0.66577866     0.29376402     1.07518565
H     -0.84503377    -0.39811314     0.51158758
H      2.82703069    -0.97469054    -1.36827910
H      2.84314484    -2.80329959     0.81278198
H      0.35278161    -3.94411495    -0.11598722
H      0.32459172    -2.12103070    -2.30154371
      18
Molecule      19912 -1725.11326416   COC1C2C3CC3C12
C      0.24538521     1.21749977     0.21796250
O     -0.43293128     0.10074801    -0.32428016
C      0.36316347    -0.61656657    -1.21686671
C      1.43099949    -1.62823177    -0.89634137
C      1.10118694    -2.68014888     0.19554033
C     -0.24105786    -2.52110735     0.86698350
C     -0.16852184    -3.06968227    -0.53325779
C      0.12716340    -2.02369383    -1.64182746
H      1.13157440     0.91378314     0.79269277
H      0.56613798     1.91458212    -0.57168303
H     -0.45569587     1.73118686     0.87941448
H      0.67393007     0.00025848    -2.06774364
H      2.42979363    -1.53676061    -1.30710708
H      1.86708769    -3.33347156     0.59271585
H     -0.43487504    -3.28366921     1.61713214
H     -0.67471821    -1.55445687     1.07316092
H     -0.51433782    -4.06350675    -0.78555961
H      0.00462450    -2.27185887    -2.68956443
      17
Molecule      19913 -1598.90165715   COC1C2C3CN3C12
C      0.24640705     1.27191669    -0.17319039
O     -0.42512563     0.12452487     0.31628553
C      0.36644545    -0.61617337     1.19247945
C      0.11584725    -2.02273729     1.60688082
C     -0.09783381    -3.02384719     0.45788013
C     -0.07833743    -2.46204380    -0.90809265
N      1.20846431    -2.68065805    -0.19491907
C      1.42503942    -1.64218169     0.88113883
H      1.14082044     1.00212030    -0.75155883
H     -0.45549692     1.80375441    -0.81884339
H      0.55045388     1.93756543     0.64874190
H      0.69533222    -0.01922758     2.05060677
H     -0.04660893    -2.29744983     2.64155726
H     -0.34498687    -4.05998045     0.66585490
H     -0.19205908    -3.17567193    -1.72016578
H     -0.44264553    -1.46459838    -1.09986879
H      2.43853314    -1.55886824     1.25646657
      17
Molecule      19914 -1596.07849205   COC1C2C3NC3C12
C      0.17903109     1.00796197    -0.34289157
O     -0.18378055     0.10173829     0.67577441
C     -1.29403447    -0.66231616     0.36285406
C     -1.50254542    -1.65484175    -0.76293436
C     -0.34669390    -2.65169766    -1.03824856
N      0.83531178    -2.28421619    -0.22100177
C     -0.29756700    -3.04418780     0.37907593
C     -1.47668648    -2.09367558     0.72965574
H      1.01349539     1.60002632     0.04019125
H      0.50039690     0.47857049    -1.24961923
H     -0.64814124     1.68750353    -0.60278796
H     -2.22967419    -0.10771197     0.50805965
H     -2.36161243    -1.58016121    -1.41902106
H     -0.25730800    -3.24922157    -1.93613180
H      1.55398486    -2.97916085    -0.43068811
H     -0.14418804    -4.01470211     0.83164713
H     -2.30418027    -2.43080255     1.34255927
      16
Molecule      19915 -1535.62234728   COC1C2C3OC3C12
C      0.16485218     1.03029447    -0.33710878
O     -0.12522013     0.03908675     0.62531179
C     -1.26955410    -0.68071782     0.33291144
C     -1.49868158    -1.68089994    -0.78261082
C     -0.33387197    -2.68405536    -1.02758087
O      0.78779647    -2.34461830    -0.20834836
C     -0.30272652    -3.06391116     0.37733635
C     -1.48672366    -2.10306557     0.71428424
H      1.05409057     1.56104645     0.00962726
H      0.37073163     0.58637544    -1.32083308
H     -0.66152554     1.75096234    -0.44425745
H     -2.18283084    -0.09014909     0.47538194
H     -2.35305584    -1.60900752    -1.44452294
H     -0.15400931    -3.24805426    -1.93487362
H     -0.08643073    -4.00396792     0.86944774
H     -2.32239097    -2.42228387     1.32509546
      18
Molecule      19916 -1724.93191392   OCC1C2C3CC3C12
O     -0.16146613     1.38484572     0.72637042
C      0.09885050     0.20339257    -0.02654557
C     -1.23401534    -0.53249478    -0.13165851
C     -1.88965430    -1.23887631    -1.28953644
C     -1.01949031    -2.25072370    -2.08555249
C      0.40268969    -2.39177486    -1.61511449
C     -0.70693732    -3.00024308    -0.80129517
C     -1.57491651    -1.99364815     0.00371620
H      0.66392792     1.87177226     0.80921443
H      0.48504089     0.45954710    -1.02418345
H      0.85123293    -0.41863569     0.48045126
H     -1.98046104     0.06051980     0.39609226
H     -2.86036349    -0.92976336    -1.65775856
H     -1.34712527    -2.65713103    -3.03361324
H      0.97177709    -3.12487735    -2.18146628
H      1.00655991    -1.56091545    -1.27717443
H     -0.75965982    -4.06589194    -0.61979169
H     -2.27271966    -2.33900050     0.75685436
      17
Molecule      19917 -1599.21415687   OCC1C2C3CC3N12
O      0.08449788     1.42341785    -0.32151179
C      0.16664396     0.06289760     0.07701913
C     -1.22134456    -0.58388605     0.06892615
C     -1.71586697    -1.97183569    -0.11969985
C     -0.97285399    -3.12720522     0.56936187
C      0.26415753    -2.68323720     1.28990174
C     -1.09678235    -2.33036445     1.84466139
N     -1.93105960    -1.24093810     1.19225703
H     -0.38216040     1.90388318     0.37013190
H      0.82883984    -0.41438630    -0.65218365
H      0.63010108    -0.02351239     1.06717969
H     -1.91451759     0.12352841    -0.38957294
H     -2.56253832    -2.17019768    -0.77140186
H     -1.21642683    -4.16333370     0.37808092
H      0.73776450    -3.47714584     1.86185905
H      0.97239598    -1.98402598     0.86973490
H     -1.40638388    -2.63139209     2.83684599
      17
Molecule      19918 -1599.22796207   OCC1C2C3CN3C12
O     -0.14173818     1.26084295    -0.96545698
C      0.12402691     0.15445918    -0.11008686
C     -1.19680065    -0.59400612     0.02856196
C     -1.54192953    -2.02518922    -0.26978830
C     -0.64062149    -3.05610278     0.43654496
C      0.40487548    -2.52072803     1.33777298
N     -0.99405012    -2.53693249     1.80355575
C     -1.80116366    -1.45439869     1.11484677
H      0.67873991     1.74818287    -1.08636810
H      0.89915985    -0.49203154    -0.54493554
H      0.48146738     0.50093386     0.87286362
H     -1.98767983     0.05661191    -0.34464472
H     -2.24976009    -2.31767293    -1.03456441
H     -0.71895151    -4.11722533     0.22188853
H      1.00725147    -3.25974676     1.86080113
H      0.91883069    -1.58722179     1.16098465
H     -2.72985696    -1.18390272     1.60205071
      17
Molecule      19919 -1602.49163882   OCC1C2C3NC3C12
O      0.05276193     1.44357946     0.39713564
C      0.16574783     0.10015817    -0.07408700
C     -1.21386794    -0.56394160    -0.13875662
C     -1.87475551    -1.33175963    -1.25734809
C     -0.97564717    -2.42425491    -1.90438971
N      0.37311728    -2.38350842    -1.27516689
C     -0.75778078    -3.06371821    -0.59525736
C     -1.63745889    -1.99459355     0.10530031
H     -0.34790203     1.96384711    -0.30603624
H      0.67120564     0.05963160    -1.04218187
H      0.80458708    -0.41471359     0.64690413
H     -1.94036783     0.09692267     0.33531021
H     -2.81796341    -1.03341072    -1.69844529
H     -1.12307253    -2.85869831    -2.88427964
H      0.93208541    -3.10858119    -1.72522697
H     -0.70270136    -4.10915172    -0.32198788
H     -2.37203114    -2.25433346     0.85735399
      16
Molecule      19920 -1541.80457056   OCC1C2C3OC3C12
O      0.06970744     1.42981434     0.32705822
C      0.15634739     0.06228352    -0.06662637
C     -1.23707071    -0.57300367    -0.11928099
C     -1.89922164    -1.32816625    -1.24429660
C     -0.96905193    -2.40168358    -1.89298556
O      0.32305665    -2.36487152    -1.26326649
C     -0.75369649    -3.04786749    -0.60527724
C     -1.66001519    -2.00557833     0.11172861
H     -0.29582883     1.92292449    -0.41385265
H      0.67993879    -0.04337593    -1.02010323
H      0.76644756    -0.42723274     0.69710989
H     -1.95039549     0.09301020     0.36603705
H     -2.84390920    -1.03619876    -1.68544031
H     -1.02468833    -2.79371513    -2.90102533
H     -0.59983565    -4.08384623    -0.32963027
H     -2.39503770    -2.28111580     0.85713488
      18
Molecule      19921 -1816.64179531   C1C2C=C3CCC3C12
C     -0.01340962     1.47065674     0.10417679
C      1.36051068     0.83328637     0.01183213
C      1.95360936     0.52260780     1.35518094
C      1.27288968    -0.47372881     1.92521121
C      0.64994668    -0.89667383     3.23756231
C     -0.71034252    -0.87168703     2.44518955
C      0.10702122    -0.95747937     1.09794516
C      0.08069015    -0.01948681    -0.09460977
H     -0.32365214     1.86756654     1.06548719
H     -0.35803727     2.04563283    -0.74952657
H      1.98055098     1.05308035    -0.85120131
H      2.69440660     1.15813049     1.82777924
H      0.91178682    -1.91703367     3.53764389
H      0.76035361    -0.23314130     4.09810760
H     -1.41139632    -1.68511471     2.64558425
H     -1.21952483     0.08825771     2.55465171
H      0.18521387    -2.00521072     0.78355515
H     -0.22383097    -0.40627374    -1.05988562
      16
Molecule      19922 -1622.63720282   C1C2C=C3COC3C12
C     -0.01421161     1.44860301     0.18363641
C      1.35533069     0.82279036     0.00747501
C      1.99374220     0.50965118     1.32937145
C      1.34237616    -0.50188529     1.90346092
C      0.57844132    -0.83534512     3.16208349
O     -0.63229852    -0.86600180     2.34541952
C      0.16930735    -0.98731200     1.10474500
C      0.07266990    -0.03312340    -0.06331995
H     -0.29768583     1.78888949     1.17363468
H     -0.40083421     2.04750585    -0.63416505
H      1.93117897     1.05832193    -0.88075399
H      2.70653717     1.17550096     1.80270717
H      0.77970527    -1.81999010     3.60493054
H      0.53593063    -0.07566976     3.94899998
H      0.15905544    -2.03669832     0.78415664
H     -0.27369447    -0.40752104    -1.01863980
      15
Molecule      19923 -1514.63717561   C1C2N=C3OCC3C12
C      0.03990603     1.49419006     0.06488921
C      1.36270962     0.77630634     0.03945828
N      1.91196339     0.57209229     1.37755262
C      1.15794805    -0.31793697     1.87021401
O      0.68989080    -0.58930611     3.12960962
C     -0.63026513    -0.86701125     2.50977887
C      0.03574986    -0.92651086     1.09250353
C      0.01541620    -0.00705587    -0.10341723
H     -0.25897747     1.94603511     1.00576421
H     -0.24197486     2.06410725    -0.81450677
H      2.05829892     0.91859359    -0.77851204
H     -1.05205484    -1.79551269     2.89614579
H     -1.29835140    -0.01908459     2.67766473
H      0.19929254    -1.96780378     0.80409677
H     -0.29206940    -0.40003101    -1.06390728
      17
Molecule      19924 -1691.54590014   C1CC2=CC3NC3C12
C      0.03548159     1.56637514     0.04869057
C      1.59792968     1.36280051     0.04440144
C      1.27510608    -0.04315032     0.49362380
C      1.43302886    -0.85628450     1.54052927
C      0.11662093    -1.50791126     1.84054585
N     -0.85505103    -0.48874448     2.34591368
C     -0.90534797    -0.88924737     0.92632584
C     -0.14179016     0.00422459    -0.03195117
H     -0.31248842     1.94416523     1.01097788
H     -0.38547843     2.15326227    -0.77056311
H      1.99707937     1.41781951    -0.97404644
H      2.20514850     1.98564968     0.70432390
H      2.27713234    -0.89058736     2.21896147
H      0.02922275    -2.52423498     2.21143075
H     -1.60872270    -0.97141773     2.83262535
H     -1.76128531    -1.45968415     0.58193542
H     -0.25651036    -0.32145375    -1.07197557
      16
Molecule      19925 -1629.74625759   C1CC2=CC3OC3C12
C      0.03260413     1.55628727     0.05041866
C      1.59656981     1.36363133     0.05190490
C      1.27714942    -0.04781801     0.48526633
C      1.42614067    -0.85673795     1.53891005
C      0.10525752    -1.50326660     1.82229335
O     -0.86743564    -0.52199531     2.27794755
C     -0.90139693    -0.90156645     0.90690780
C     -0.13621462    -0.00503642    -0.04948583
H     -0.32271455     1.92091968     1.01510251
H     -0.38892014     2.14927882    -0.76351913
H      1.99929077     1.43136332    -0.96396914
H      2.19675705     1.98259703     0.72167048
H      2.26326455    -0.89136333     2.22543414
H     -0.00573148    -2.48328410     2.27658956
H     -1.79496930    -1.43488858     0.59347612
H     -0.25251444    -0.32765899    -1.08932532
      15
Molecule      19926 -1494.58887559   C1OC2C3NC3C=C12
C     -0.06966454     1.41255493     0.08839341
O      1.38974148     1.45981161     0.04239271
C      1.44524317     0.20866350    -0.72768530
C      2.17008247    -1.05241573    -0.29688743
N      2.00711943    -1.46788045     1.10718753
C      1.08837893    -2.03220986     0.08195588
C     -0.20463872    -1.26623597     0.14185172
C      0.02338315    -0.03783982    -0.31950933
H     -0.46491611     1.62691981     1.08612434
H     -0.50963557     2.10013735    -0.64596823
H      1.65123753     0.43755054    -1.78189684
H      3.05241662    -1.38029199    -0.83521557
H      2.73454433    -2.15083094     1.31329894
H      1.15297984    -3.08833920    -0.15761729
H     -1.06030561    -1.60511013     0.71324926
      14
Molecule      19927 -1431.75949000   C1OC2C3OC3C=C12
C     -0.06837248     1.41149012     0.09099809
O      1.39279023     1.45073551     0.04205343
C      1.44145011     0.20743088    -0.73328405
C      2.16296881    -1.06242862    -0.30192230
O      2.00502068    -1.47888896     1.04535602
C      1.08709843    -2.02509452     0.07096890
C     -0.21007545    -1.26708181     0.13312517
C      0.01976737    -0.03693719    -0.32626750
H     -0.45952070     1.62209122     1.09097176
H     -0.50522103     2.10502660    -0.63884131
H      1.65346630     0.42793247    -1.78780472
H      3.08420612    -1.37553644    -0.78472005
H      1.16710306    -3.09663849    -0.08323877
H     -1.06596060    -1.61102225     0.70048711
      17
Molecule      19928 -1644.41805648   C1C2C3COC3CN12
C     -0.10191570     1.42753856     0.17369022
C      1.21944862     0.75661747     0.03229193
C      1.99067849     0.38658400     1.29199336
C      1.88092925     1.35237840     2.48957753
O      0.74111995     0.62898613     3.00897076
C      0.98809812    -0.47581750     2.09873508
C     -0.16277524    -0.83246674     1.15472618
N     -0.04343298    -0.01886595    -0.07201090
H     -0.40560889     1.76471774     1.16060436
H     -0.49757902     2.01200096    -0.65297101
H      1.78057504     0.87367416    -0.89012533
H      2.97715903    -0.02099265     1.06976146
H      2.73147976     1.30573564     3.18172003
H      1.64605777     2.39895329     2.26962663
H      1.38355020    -1.34291156     2.64139284
H     -0.08315488    -1.88624692     0.86418985
H     -1.13693777    -0.68487944     1.63158250
      17
Molecule      19929 -1642.66416752   C1C2C3OCC3CN12
C     -0.00403566     1.48899713     0.21654273
C      1.25342745     0.72186059     0.03486974
C      1.99593514     0.33447110     1.30189779
O      1.92723048     1.28939098     2.39336467
C      1.13657751     0.38759611     3.19594695
C      1.07542170    -0.65705848     2.06254020
C     -0.20556780    -0.78218632     1.21011104
N     -0.06520153     0.04415896    -0.01087022
H     -0.19788377     1.88408387     1.21023196
H     -0.39341720     2.09387544    -0.59762911
H      1.80660501     0.76842793    -0.89840374
H      3.03117544     0.03918659     1.10472899
H      1.68226202     0.06520440     4.09117541
H      0.17978328     0.83027605     3.50230763
H      1.49835008    -1.62983510     2.31578859
H     -0.34556753    -1.81799077     0.88593216
H     -1.10580556    -0.48900261     1.76198634
      20
Molecule      19930 -1958.03034634   C1C2CC3CCC3C12
C      0.19855688     1.62937892     0.32982740
C      1.36996735     0.75815242    -0.04125498
C      2.24756974     0.21380269     1.08361316
C      1.32224512    -0.62646473     1.99155297
C      0.58008479     0.03750951     3.19185120
C     -0.78745195    -0.35425825     2.55985676
C     -0.05152385    -0.80296170     1.26008134
C     -0.01927537     0.15468562     0.07695075
H      0.12582940     2.01817411     1.33988104
H     -0.17128055     2.31652116    -0.42417501
H      1.82759117     0.91202899    -1.01293683
H      3.03150606    -0.41948226     0.65275881
H      2.75695733     1.00820241     1.64294059
H      1.79804094    -1.56568357     2.28351009
H      0.79047066    -0.39945513     4.17139952
H      0.74512448     1.11614308     3.26850297
H     -1.27252540    -1.18374968     3.08090706
H     -1.51912630     0.44851440     2.44012321
H     -0.29458810    -1.81204189     0.91712398
H     -0.58031814    -0.11613698    -0.81112357
      18
Molecule      19931 -1771.17998930   C1C2CC3COC3C12
C      0.03105221     1.52683157     0.29481916
C      1.31646907     0.80642484     0.00118833
C      2.19950790     0.36266922     1.16815323
C      1.37033002    -0.64492769     1.99419391
C      0.50175538    -0.14209179     3.16562523
O     -0.71708677    -0.33828764     2.42008873
C      0.01051796    -0.84854843     1.26905987
C      0.00213240     0.04034368     0.03782835
H     -0.17995461     1.86157080     1.30430762
H     -0.36877099     2.17165207    -0.48007204
H      1.80201647     1.01033645    -0.94719993
H      3.10049489    -0.12228349     0.77846361
H      2.53758484     1.20764272     1.78015487
H      1.93411864    -1.55054338     2.22220239
H      0.52746344    -0.76631668     4.06759740
H      0.64748629     0.90677215     3.45770681
H     -0.29906294    -1.87346833     1.03953042
H     -0.46443894    -0.32810559    -0.86833924
      18
Molecule      19932 -1772.43124318   C1C2CC3OCC3C12
C      0.13194516     1.58139367     0.21146859
C      1.35543780     0.75350149    -0.07207581
C      2.20521358     0.32702963     1.12096165
C      1.27200317    -0.46582294     2.04300271
O      0.53217754     0.32843853     3.00867543
C     -0.72472931    -0.20712035     2.53299455
C     -0.03975762    -0.79180390     1.28121221
C     -0.00675594     0.08437494     0.03502535
H      0.02443409     2.00499229     1.20399536
H     -0.24956971     2.20732461    -0.58836973
H      1.84415528     0.86557346    -1.03381319
H      3.02281610    -0.32203608     0.78628280
H      2.65447146     1.16795756     1.66063534
H      1.77701359    -1.30006069     2.54559838
H     -1.12366587    -0.96309506     3.22249520
H     -1.47535085     0.57475692     2.37559493
H     -0.25528961    -1.83508838     1.04515635
H     -0.51942513    -0.27203128    -0.85122840
      17
Molecule      19933 -1645.05184105   C1C2CC3OCC3N12
C      0.19392452     1.58917329     0.15219987
C      1.31686662     0.64892599    -0.06603659
C      2.12843569     0.23091346     1.15599202
C      1.10392195    -0.39285144     2.10518382
O      0.42306461     0.53695258     2.99170458
C     -0.86723755     0.12785606     2.47709158
C     -0.20221106    -0.60055519     1.29959952
N     -0.07574384     0.14233142     0.03412800
H      0.13285913     2.06593105     1.12619695
H     -0.19736252     2.17860742    -0.67246768
H      1.78521973     0.57183988    -1.04330364
H      2.87910023    -0.51639255     0.87771272
H      2.65025390     1.06605464     1.63324841
H      1.49696145    -1.24532930     2.67097149
H     -1.38342322    -0.54180616     3.17672686
H     -1.51514120     0.97780777     2.23984303
H     -0.53631620    -1.61645747     1.08319191
      18
Molecule      19934 -1769.06716492   C1C2OC3CCC3C12
C      0.26603385     1.62580199     0.25806359
C      1.36407293     0.65500067    -0.07937541
O      2.17487880     0.16677376     0.95818577
C      1.40089998    -0.62902827     1.84633895
C      0.82942161     0.05906833     3.12015393
C     -0.61693517    -0.24998752     2.62920800
C     -0.04580490    -0.77102150     1.27556504
C     -0.04683664     0.14895445     0.06460817
H      0.23892049     2.05265842     1.25404229
H     -0.06440238     2.30100098    -0.52477199
H      1.89308530     0.71601046    -1.02406697
H      1.95607705    -1.55024831     2.04753206
H      1.11751187    -0.40365480     4.06719833
H      1.08126427     1.12081131     3.16685851
H     -1.11161457    -1.03085990     3.21143445
H     -1.29592008     0.60241029     2.55513345
H     -0.36344588    -1.77547709     0.98822099
H     -0.63195437    -0.13975421    -0.80043306
      16
Molecule      19935 -1581.42614595   C1C2OC3COC3C12
C      0.07868988     1.55586520     0.24527959
C      1.31349583     0.74905724    -0.01832784
O      2.12572043     0.36467365     1.06645101
C      1.46042224    -0.59844076     1.86396762
C      0.74131842    -0.07504363     3.12057314
O     -0.55351336    -0.21848972     2.49194475
C      0.03060756    -0.79427032     1.29600577
C     -0.02418845     0.05411310     0.04056988
H     -0.10408749     1.93076502     1.24537042
H     -0.28650907     2.18901595    -0.55624612
H      1.87912852     0.87869371    -0.93435240
H      2.11300332    -1.46443222     2.00264987
H      0.83299189    -0.71708693     4.00518645
H      0.97181855     0.96197659     3.38846944
H     -0.32794991    -1.81433456     1.13053136
H     -0.50882965    -0.34347585    -0.84220991
      18
Molecule      19936 -1775.48533177   C1CC2C3OC3CC12
C      0.37215818     1.56982644     0.43702791
C      1.55788624     1.54390954    -0.56938436
C      1.38478901     0.00263380    -0.71426210
C      2.26810527    -0.85430793     0.16876273
O      2.39810718    -0.35345788     1.51075816
C      1.48052194    -1.42930195     1.27384564
C      0.03338163    -0.98365076     1.17216401
C      0.02826114     0.09487764     0.06754553
H      0.70102061     1.67595816     1.47195290
H     -0.41216478     2.30439818     0.23685282
H      1.33984424     2.07398335    -1.49984100
H      2.52412744     1.88370277    -0.19132635
H      1.36159007    -0.39488529    -1.73283548
H      3.16171483    -1.33218664    -0.22698665
H      1.73911925    -2.36960673     1.75674795
H     -0.58740394    -1.84432041     0.89437038
H     -0.34507169    -0.60485455     2.12829415
H     -0.85882472     0.02390777    -0.56516480
      17
Molecule      19937 -1648.90223915   C1CN2CC3OC3C12
C     -0.10327436     1.38473320    -0.52793798
C      1.12772499     1.72049509     0.35146892
N      1.33418880     0.27184314     0.62120098
C      1.39422085    -0.19291845     2.01055412
C     -0.03932726    -0.51774170     2.40072485
O     -0.93409819     0.58465532     2.20634221
C     -0.88089985    -0.43369977     1.19562527
C      0.00627977    -0.06058903     0.02582681
H     -1.02386920     1.91435192    -0.28234202
H      0.08222760     1.45348360    -1.60085881
H      1.97699879     2.19170326    -0.15556880
H      0.87290601     2.30254270     1.24388490
H      2.01299241    -1.09691353     2.10158972
H      1.83680915     0.57735383     2.65220102
H     -0.26609141    -1.17013480     3.24133041
H     -1.79043424    -1.01476153     1.06218373
H      0.02227440    -0.87377757    -0.71098093
      17
Molecule      19938 -1646.77874711   C1OC2C3NC3CC12
C      0.36743404     1.56315857     0.27593868
O      1.47184153     1.42723824    -0.64765791
C      1.29491792    -0.00205685    -0.71182983
C      2.26734329    -0.81952816     0.12471088
N      2.49223253    -0.23706261     1.46459034
C      1.55217926    -1.35888989     1.31903898
C      0.09728372    -0.90734548     1.30533851
C     -0.01522157     0.07214584     0.11964841
H      0.70866231     1.84846554     1.27647136
H     -0.37168725     2.28690199    -0.08796056
H      1.24966491    -0.35930287    -1.74662594
H      3.07736442    -1.36214374    -0.35159788
H      3.38081101    -0.57086803     1.82840678
H      1.81157239    -2.32250386     1.74787843
H     -0.55446729    -1.77364577     1.14677012
H     -0.19272443    -0.44789398     2.25653171
H     -0.93566693    -0.07031079    -0.44814410
      16
Molecule      19939 -1585.05126815   C1OC2C3OC3CC12
C      0.34235536     1.55719328     0.25587080
O      1.46001681     1.42654305    -0.65405459
C      1.29549895    -0.00349146    -0.71301473
C      2.26879126    -0.78414791     0.15684624
O      2.43997143    -0.19292186     1.45034521
C      1.55380031    -1.30789684     1.33810717
C      0.08965788    -0.90315233     1.29914054
C     -0.02453549     0.06183917     0.10290548
H      0.66758724     1.85193338     1.25925678
H     -0.39693706     2.27366105    -0.12044572
H      1.27548218    -0.37475414    -1.74367933
H      3.15466161    -1.25536216    -0.26132760
H      1.86763092    -2.20826591     1.86220456
H     -0.53396104    -1.79131586     1.14605553
H     -0.22383496    -0.44485959     2.24367001
H     -0.93692990    -0.09553430    -0.47296072
      17
Molecule      19940 -1648.12538243   C1OC2CC3NC3C12
C      0.11450420     1.58991649     0.14234365
O      1.46305720     1.53542715    -0.36950233
C      1.37217673     0.11520406    -0.60519352
C      2.36256749    -0.74704757     0.20235446
C      1.60945524    -1.17862403     1.45214153
N      1.15359377    -0.05661046     2.29172066
C      0.19446968    -0.71340038     1.37731601
C     -0.02173790     0.05240459     0.08297158
H      0.07615380     2.03159644     1.14219245
H     -0.55319172     2.13393233    -0.53780524
H      1.41268318    -0.10219448    -1.67980032
H      2.65720946    -1.63074990    -0.37478557
H      3.26474196    -0.17213559     0.43157010
H      1.87378390    -2.11390680     1.93670691
H      0.99298007    -0.38542612     3.24051810
H     -0.61936461    -1.29109468     1.80370215
H     -0.85790036    -0.34266323    -0.49557962
      16
Molecule      19941 -1586.75244632   C1OC2CC3OC3C12
C      0.11329751     1.57807823     0.15234081
O      1.46578158     1.52981143    -0.34903246
C      1.37646836     0.11415680    -0.60903558
C      2.35955749    -0.75713041     0.19743741
C      1.59650085    -1.17758945     1.44071631
O      1.13112144    -0.08405811     2.23702282
C      0.19520725    -0.72194099     1.35797000
C     -0.02315471     0.04067303     0.06526363
H      0.06533665     2.00630141     1.15778358
H     -0.54945439     2.13274238    -0.52317133
H      1.42693089    -0.08855952    -1.68551564
H      2.65416528    -1.64491573    -0.37414270
H      3.26519611    -0.19163045     0.43687395
H      1.89656210    -2.06069848     2.00097404
H     -0.62624178    -1.23715571     1.85005342
H     -0.85850971    -0.35106393    -0.51654909
      17
Molecule      19942 -1660.22125495   N=C1OCC1C1CC1
N     -0.30742410     1.11414196    -0.45224955
C     -0.10090869    -0.05927761    -0.06479304
O      1.06384070    -0.67985983     0.34245320
C      0.35291632    -1.92288601     0.63462052
C     -0.97380851    -1.28874006     0.14975246
C     -2.11546372    -1.17108084     1.12249295
C     -3.49538583    -0.82596663     0.62679816
C     -3.20891626    -2.21395066     1.14018192
H      0.55394342     1.66356425    -0.45115692
H      0.75167055    -2.75101675     0.04409484
H      0.40002370    -2.15754088     1.70140532
H     -1.32314720    -1.70765476    -0.79895983
H     -1.83606346    -0.75169011     2.08553145
H     -4.10274472    -0.16428873     1.23326369
H     -3.62818951    -0.69284977    -0.44119823
H     -3.15253758    -3.02211270     0.41807131
H     -3.62069151    -2.50645592     2.09951824
      16
Molecule      19943 -1536.27809467   N=C1OCC1C1CN1
N     -0.59305523     0.76963611    -1.03130461
C     -0.29336975    -0.20415533    -0.29738468
O      0.78191864    -0.41529325     0.53199746
C      0.23334744    -1.69768142     0.98321614
C     -0.97246119    -1.52013176     0.02655551
C     -2.36879154    -1.45461090     0.60313809
C     -2.84829482    -0.26124798     1.34543144
N     -3.37170091    -0.56546356     0.00293757
H      0.10386887     1.51445152    -0.98243673
H      0.92347133    -2.51482597     0.76377305
H     -0.00124034    -1.66180996     2.04935396
H     -0.94662691    -2.21168112    -0.82125803
H     -2.76735979    -2.42677936     0.88911086
H     -3.55895368    -0.38241397     2.15807962
H     -2.17415125     0.58435729     1.45197011
H     -2.91119404     0.04745625    -0.67050715
      15
Molecule      19944 -1471.73811827   N=C1OCC1C1CO1
N      0.15603894     1.23912673    -0.15439808
C      0.08692623     0.00383358     0.04025708
O      1.05842171    -0.91583688     0.37468455
C      0.07767419    -1.99999683     0.42583297
C     -1.04416281    -1.01453224     0.02313847
C     -2.16671704    -0.78427586     0.99696932
C     -3.45461928    -0.23045661     0.56878437
O     -3.31252378    -1.62565045     0.84908708
H      1.11137411     1.58321056    -0.04232041
H      0.31991708    -2.78364790    -0.29463706
H      0.00728030    -2.41541830     1.43435666
H     -1.44922546    -1.19074741    -0.97587606
H     -1.85898175    -0.62397647     2.03155157
H     -4.05966566     0.33152300     1.27770598
H     -3.60584560     0.02484421    -0.47868956
      16
Molecule      19945 -1531.07102110   N=C1OCC1N1CC1
N     -0.91442641     0.47299251    -1.19670126
C     -0.39980641    -0.32415597    -0.37498220
O      0.73910712    -0.21371675     0.39126904
C      0.47600202    -1.49013398     1.05917636
C     -0.76650213    -1.70924998     0.16712268
N     -2.01443442    -1.96657354     0.84766182
C     -2.75708668    -0.84086227     1.41679077
C     -3.24863092    -1.53152471     0.19230519
H     -0.36819608     1.33288424    -1.28001795
H      1.31181263    -2.18057719     0.93182255
H      0.25198595    -1.33934361     2.11746410
H     -0.62115768    -2.48720418    -0.58819580
H     -3.21519024    -1.03561423     2.38182526
H     -2.36452719     0.16427030     1.28452785
H     -3.15959214    -0.98119608    -0.74044449
H     -4.07426022    -2.23497071     0.25083007
      18
Molecule      19946 -1781.32618990   O=C1CCC1C1CC1
O      0.27266673     0.06195207    -0.16021598
C      0.06903444     1.23106685    -0.00921096
C     -1.19829630     2.07739401     0.20381160
C     -0.27455056     3.20587646     0.75147295
C      0.98993020     2.45383622     0.21388807
C      2.20701012     2.28959750     1.07995514
C      3.53216788     1.90810601     0.47001684
C      3.33381260     3.29542484     1.02465045
H     -1.67732239     2.32964777    -0.74810197
H     -1.95386174     1.65312485     0.86935036
H     -0.44271720     4.20793564     0.35560302
H     -0.28245226     3.25185125     1.84321880
H      1.27862669     2.85367027    -0.76774099
H      1.99830739     1.86464805     2.05870175
H      4.16512676     1.21779635     1.01564166
H      3.57713883     1.79051996    -0.60736127
H      3.24460860     4.11740917     0.32191627
H      3.83233808     3.55775175     1.95115275
      17
Molecule      19947 -1655.94352290   O=C1CCC1C1CN1
O     -0.14448642    -0.02927308     0.12176697
C     -0.10713583     1.16536653     0.09921362
C     -1.15759489     2.27587007     0.25987128
C      0.01650878     3.26531144     0.52452073
C      1.05292679     2.19247032     0.04727500
C      2.28223174     1.91313987     0.86484993
C      3.45834765     1.24506657     0.25688426
N      3.53167751     2.66535799     0.64296498
H     -1.68796005     2.46609498    -0.67915307
H     -1.89767666     2.12465868     1.04936829
H     -0.00032896     4.19907757    -0.03817820
H      0.13391690     3.49549073     1.58602059
H      1.32989860     2.35714335    -1.00315725
H      2.08447960     1.72682177     1.91914736
H      4.07048353     0.57516272     0.85310660
H      3.40662772     0.98922832    -0.79837905
H      3.43803924     3.25105586    -0.18412752
      16
Molecule      19948 -1592.88321383   O=C1CCC1C1CO1
O     -0.15059721    -0.03950779     0.18684249
C     -0.13082577     1.15547048     0.14992089
C     -1.19653617     2.25321201     0.28933269
C     -0.03631579     3.26083129     0.55084575
C      1.01387361     2.19732279     0.09078569
C      2.24087359     1.93956614     0.91672077
C      3.42375978     1.27132290     0.36226677
O      3.41846024     2.68255776     0.58517385
H     -1.72119398     2.42611097    -0.65618330
H     -1.94107540     2.10116144     1.07452008
H     -0.05758730     4.18703882    -0.02305509
H      0.06932974     3.50486184     1.61076647
H      1.30905246     2.35734796    -0.95300237
H      2.06587215     1.84769237     1.99013454
H      4.07272499     0.69350109     1.01806231
H      3.42379174     0.96129235    -0.68165227
      17
Molecule      19949 -1651.98519317   O=C1CCC1N1CC1
O      0.97756315     0.61583479    -0.97620656
C      0.40069379     1.50051073    -0.40837029
C     -1.00272164     1.64077955     0.20551966
C     -0.42577809     2.78057163     1.09539550
C      0.83853453     2.86959181     0.18407887
N      2.11752271     3.10382390     0.81041200
C      2.86674570     1.96727631     1.34707586
C      3.32281414     2.66003490     0.10974743
H     -1.73160406     1.99077475    -0.53244727
H     -1.40210003     0.75007251     0.69534980
H     -1.01955593     3.69010683     1.18357933
H     -0.16058455     2.42523692     2.09354969
H      0.69003459     3.63797657    -0.58688088
H      3.36282287     2.15215728     2.29553745
H      2.46303564     0.96576547     1.22470359
H      3.19929066     2.11543122    -0.82204254
H      4.15981283     3.35234442     0.14181817
      17
Molecule      19950 -1675.08507174   O=C1CCN1C1CC1
O     -0.09370829     0.02519043     0.76070280
C     -0.07891715     1.16375710     0.37259473
C     -1.13338568     2.22997924    -0.00601831
C      0.07821774     3.14920119    -0.32236941
N      0.95024362     2.03407966     0.06973554
C      2.36642261     1.93615627     0.12578824
C      3.00109629     0.60313869    -0.16230210
C      3.14780283     1.72605498    -1.15547489
H     -1.75836497     1.96122964    -0.85937750
H     -1.76540385     2.54841319     0.82466637
H      0.18495350     3.44667396    -1.37101520
H      0.17651112     4.03357053     0.31666293
H      2.83217026     2.55776471     0.88847361
H      3.86047578     0.32413078     0.43606473
H      2.33268328    -0.21378700    -0.40082386
H      2.57827430     1.66238679    -2.07574552
H      4.10845246     2.22006063    -1.24809803
      17
Molecule      19951 -1655.12964312   O=C1CNC1C1CC1
O     -0.84932146     0.14658939     0.69839485
C     -0.46015990     1.22960647     0.38407927
C     -1.11050009     2.60134192     0.13966439
N      0.25330007     3.18880499     0.15460508
C      0.92560974     1.85656776     0.10058542
C      2.04290767     1.63061714     1.07828775
C      2.96593514     0.45162469     0.89615982
C      3.47892105     1.84796290     0.66169340
H     -1.64049928     2.63253895    -0.82345104
H     -1.78190724     2.97423711     0.92076325
H      0.45859704     3.79298154    -0.63188216
H      1.25222828     1.56334534    -0.91170703
H      1.79016506     1.90228618     2.09853428
H      3.29098429    -0.08013614     1.78279932
H      2.80881877    -0.18623666     0.03283844
H      3.67037152     2.15528815    -0.36144954
H      4.15871491     2.27892967     1.38791333
      16
Molecule      19952 -1529.37109795   O=C1CNC1C1CN1
O     -0.15259368    -0.06612907     0.30481774
C     -0.12721773     1.12368158     0.23703408
C     -1.16455798     2.25418857     0.32074351
N     -0.03293942     3.20997622     0.42480835
C      0.98889669     2.18660925     0.06671689
C      2.19961942     2.11035327     0.95402395
C      3.38948121     1.34780829     0.50206783
N      3.44659337     2.81458592     0.60350165
H     -1.77051264     2.31832526    -0.59465209
H     -1.83652992     2.24029777     1.18563800
H     -0.08415305     3.99848848    -0.20830512
H      1.30579078     2.21229760    -0.99061227
H      1.96907079     2.14367888     2.01567677
H      3.99406796     0.81137312     1.22683957
H      3.35514966     0.88920100    -0.48319641
H      3.36435180     3.22830941    -0.32296796
      15
Molecule      19953 -1466.33400673   O=C1CNC1C1CO1
O     -0.01610863     0.03376482    -0.03339077
C      0.01240640     1.22171862     0.05363682
C     -1.01024039     2.32821902     0.34919456
N      0.09352355     3.32523084     0.26647527
C      1.10987986     2.30624594    -0.11095087
C      2.28679074     2.18933231     0.83082572
C      2.65826164     3.28054646     1.73918877
O      1.96824190     2.12399417     2.21855389
H     -1.79207121     2.40791698    -0.41687058
H     -1.48423569     2.27502885     1.33520875
H     -0.05288034     4.02343515    -0.45178718
H      1.47578963     2.36665421    -1.14607830
H      3.05346008     1.48343187     0.50880019
H      3.69217119     3.37820307     2.06701927
H      2.06380990     4.19076333     1.72655565
      16
Molecule      19954 -1591.02641331   O=C1COC1C1CC1
O     -0.02727598    -0.08557785     0.15318557
C     -0.04503860     1.10596501     0.16087147
C     -1.09807160     2.20213579     0.36132610
O     -0.06394187     3.19876602     0.25626065
C      0.99706022     2.23393440     0.00589623
C      2.12985228     2.29313945     0.98335671
C      3.47319920     1.72510134     0.58935154
C      3.29950044     3.21299081     0.72248682
H     -1.84952890     2.27009580    -0.43641602
H     -1.60326940     2.20608623     1.33551717
H      1.37296002     2.31944823    -1.02518668
H      1.83149371     2.16832290     2.02001364
H      4.03640909     1.19556523     1.34870914
H      3.57565472     1.30884100    -0.40704661
H      3.27968043     3.80921497    -0.18343718
H      3.74552842     3.71292209     1.57449485
      15
Molecule      19955 -1466.12567358   O=C1COC1C1CN1
O     -0.18268462     0.00923264     0.05512388
C     -0.03936861     1.19091080     0.07440283
C     -0.93281902     2.41724225     0.29683138
O      0.22458071     3.27076445     0.13836885
C      1.13588359     2.17126186    -0.11558376
C      2.28205105     2.09862157     0.86532014
C      2.94901538     3.34527250     1.30882036
N      2.10289655     2.57301733     2.24083565
H     -1.69257021     2.58524592    -0.47616864
H     -1.39335904     2.49939381     1.28879805
H      1.51245902     2.18459939    -1.14888481
H      2.86478458     1.18455629     0.77134239
H      4.01095354     3.34052601     1.53577674
H      2.55897678     4.28473144     0.92783499
H      1.20218259     3.04558702     2.30198262
      14
Molecule      19956 -1402.38953682   O=C1COC1C1CO1
O     -0.14283628     0.03361032     0.05727407
C      0.00683326     1.21389998     0.07081048
C     -0.84704135     2.44626654     0.38222253
O      0.24769727     3.29254432    -0.03538006
C      1.15872534     2.19481321    -0.25392308
C      2.31142759     2.17038798     0.71984169
C      2.69776051     3.37480068     1.46380197
O      1.95727653     2.32302360     2.09266440
H     -1.74599348     2.57559001    -0.23166915
H     -1.09323470     2.56885517     1.44367375
H      1.52541699     2.15246459    -1.28854442
H      3.05778017     1.40126978     0.51804822
H      3.72641341     3.48733506     1.80162315
H      2.13884615     4.29160012     1.29716467
      17
Molecule      19957 -1675.23253647   O=C1NCC1C1CC1
O      0.30181083     0.06811547    -0.13565942
C      0.09384379     1.24739430    -0.04109006
N     -1.05802525     1.99668891    -0.02147988
C     -0.40425031     3.29483431     0.15687781
C      0.96062665     2.53355386     0.11809414
C      1.84604580     2.60344132     1.33065599
C      3.27394735     2.12825857     1.24805608
C      2.98089726     3.59937378     1.39751922
H     -2.02943603     1.73060719    -0.08258815
H     -0.57487188     4.00253893    -0.66064181
H     -0.62325930     3.78006808     1.11379112
H      1.53273100     2.74217012    -0.79129373
H      1.33274170     2.40194994     2.26781456
H      3.68341396     1.59281334     2.09680638
H      3.63190610     1.77351618     0.28772784
H      3.14422849     4.24096433     0.53764326
H      3.19009858     4.07404261     2.34971462
      16
Molecule      19958 -1549.96658623   O=C1NCC1C1CN1
O     -0.25733123     0.00182937     0.12255992
C     -0.13784244     1.19488488     0.06606897
N     -1.03855655     2.22748699    -0.01687035
C     -0.05023408     3.30853316    -0.01269884
C      1.05350937     2.20454050     0.06578474
C      1.93875572     2.18416564     1.27930878
C      3.21105569     1.42369629     1.26386365
N      3.22929970     2.89768369     1.28769996
H     -2.04680336     2.23205529    -0.05782845
H     -0.04317594     3.91628638    -0.92292834
H     -0.10184571     3.96082285     0.86493312
H      1.64792467     2.12550708    -0.85020868
H      1.40509012     2.26179884     2.22527749
H      3.56814484     0.94534034     2.17074277
H      3.48209352     0.90972433     0.34532541
H      3.43288590     3.25226671     0.35552105
      15
Molecule      19959 -1486.95961546   O=C1NCC1C1CO1
O     -0.26446715     0.00382451     0.06932810
C     -0.14822786     1.19829558     0.03872744
N     -1.05002912     2.23046202    -0.02822890
C     -0.06058706     3.31178838    -0.02206255
C      1.04058157     2.20944012     0.06504985
C      1.89295705     2.17873271     1.29998365
C      3.18615749     1.48730338     1.32869171
O      3.11980154     2.91345134     1.25474518
H     -2.05542389     2.23225905    -0.11543928
H     -0.04165761     3.91280373    -0.93596872
H     -0.12169953     3.97066598     0.84996515
H      1.66665132     2.14506232    -0.82784347
H      1.35005332     2.27951007     2.24167290
H      3.55898197     1.08205473     2.26767320
H      3.54606387     0.98724112     0.43090791
      16
Molecule      19960 -1545.91789513   O=C1NCC1N1CC1
O      0.11074997     0.00214758    -0.37058642
C      0.04563696     1.19005135    -0.18253969
N     -1.00257081     2.05349978     0.00765372
C     -0.19124164     3.24562550     0.27413645
C      1.06494995     2.37102557    -0.02606690
N      2.09117463     2.34754050     0.98893352
C      1.90934345     1.47077959     2.14739949
C      2.90146968     1.13208664     1.09002104
H     -1.99870104     1.89512731     0.04403878
H     -0.37013050     4.07909475    -0.41102944
H     -0.23509566     3.59548992     1.30971531
H      1.53000796     2.61929835    -0.98487200
H      2.23519349     1.88911053     3.09509014
H      1.01872845     0.84909317     2.20067929
H      2.64931291     0.30018887     0.43820367
H      3.96219131     1.29630890     1.25750805
      16
Molecule      19961 -1611.41984355   O=C1OCC1C1CC1
O      0.35017330     0.11638624     0.21011328
C      0.13347623     1.25832371    -0.03383731
O     -1.03169521     1.80930222    -0.51061128
C     -0.47405769     3.16200334    -0.47091012
C      0.87593266     2.60551714     0.03128037
C      1.39479528     3.03849547     1.37520073
C      2.80935740     2.70777077     1.77817954
C      2.43057897     4.13437834     1.47557555
H     -0.48395724     3.61451020    -1.46430938
H     -1.02145842     3.78403534     0.24094443
H      1.66799064     2.65430206    -0.72246520
H      0.65322463     3.00663794     2.16931494
H      2.99107471     2.42701269     2.80896288
H      3.42854551     2.18057012     1.06067666
H      2.79627736     4.57364374     0.55321466
H      2.35245470     4.83498058     2.29914571
      15
Molecule      19962 -1485.58223218   O=C1OCC1C1CN1
O     -0.28459381     0.10387781     0.33293674
C     -0.12248362     1.23779789     0.02189229
O     -1.01862260     2.08525502    -0.57882275
C     -0.07094213     3.20080911    -0.55153094
C      0.99808771     2.29423771     0.09636851
C      1.51176008     2.63960059     1.46724038
C      2.75007637     2.00586939     1.98106310
N      2.73946963     3.43649374     1.63157441
H      0.13396628     3.55919086    -1.56189050
H     -0.44667631     4.01101045     0.07709144
H      1.82519786     2.04349708    -0.57565285
H      0.73550076     2.89952801     2.18480065
H      2.84742895     1.79245279     3.04096459
H      3.27105214     1.30889984     1.32975097
H      3.19043979     3.57602750     0.72991556
      14
Molecule      19963 -1422.45666213   O=C1OCC1C1CO1
O     -0.33334942     0.12417704     0.32694490
C     -0.16926650     1.26057218     0.02538272
O     -1.06259733     2.11603720    -0.56558093
C     -0.10720849     3.22659819    -0.53385834
C      0.95430900     2.31119148     0.10830363
C      1.45556111     2.64483942     1.48613236
C      2.70055099     2.07264921     2.01008479
O      2.64977400     3.42576826     1.55217661
H      0.10427588     3.58562146    -1.54207420
H     -0.48014910     4.03801159     0.09490263
H      1.79461394     2.07377164    -0.54833177
H      0.68731795     2.94126302     2.20216380
H      2.82067707     1.94417186     3.08403107
H      3.27932667     1.38922463     1.39092290
      15
Molecule      19964 -1481.54546377   O=C1OCC1N1CC1
O      0.21340205    -0.00138492    -0.00752791
C      0.11948293     1.17851615    -0.13298669
O     -1.00191323     1.90588609    -0.43687319
C     -0.29670758     3.18068164    -0.27193735
C      1.02553946     2.43041286    -0.01471638
N      1.73787228     2.73577967     1.20130371
C      1.28764885     2.12595151     2.45462036
C      2.54380221     1.66899877     1.79792695
H     -0.36140603     3.78129718    -1.18016838
H     -0.68249843     3.72776235     0.59009735
H      1.72383103     2.48970447    -0.85532176
H      1.32489331     2.77895792     3.32106255
H      0.44405697     1.43975790     2.43204633
H      2.51727924     0.68929067     1.32838731
H      3.51116703     1.98027008     2.18090878
      22
Molecule      19965 -2080.11921614   CC1CCC1C1CC1
C     -0.20917961     1.50786480    -0.01055315
C      0.00284079    -0.00310589     0.03549855
C      1.12929101    -0.51181146    -0.91320524
C      2.09301002    -0.57884034     0.30109563
C      0.85577013    -0.53300319     1.24349846
C      0.93265885     0.24630642     2.52728585
C     -0.06694345     0.00310860     3.63352287
C      1.36659796    -0.43270089     3.80468672
H      0.73654852     2.05643070     0.06510088
H     -0.67987848     1.79959887    -0.95588283
H     -0.85592313     1.84699282     0.80534580
H     -0.96407027    -0.50235061    -0.08391686
H      0.91100694    -1.50323808    -1.32001207
H      1.40905120     0.14603237    -1.74098488
H      2.75553543    -1.44432369     0.38054084
H      2.70269345     0.32553871     0.39265458
H      0.53787209    -1.55764313     1.47272099
H      1.26423665     1.27526032     2.41419985
H     -0.42041960     0.85166616     4.20905008
H     -0.81500019    -0.76747812     3.47686367
H      1.58202474    -1.49561946     3.76448495
H      1.99345192     0.11934604     4.49638779
      20
Molecule      19966 -1892.90176606   CC1CCC1C1CO1
C      0.00538904     1.60040803     0.00687887
C      0.04179594     0.07461557    -0.04152578
C      1.24908878    -0.50883264    -0.83549192
C      1.96540473    -0.82224257     0.50484905
C      0.60998916    -0.63958863     1.23841344
C      0.58564210     0.07536956     2.56262382
C      1.66923962    -0.04931137     3.54693543
O      1.52454543     1.13877267     2.76637319
H      0.96025585     2.01711146     0.33945382
H     -0.21611415     2.00488625    -0.98702309
H     -0.76729172     1.96351953     0.69289757
H     -0.93549349    -0.30086870    -0.36089159
H      0.98557811    -1.41499812    -1.38787352
H      1.75689834     0.17689164    -1.51928112
H      2.45895130    -1.79251245     0.59769828
H      2.67017637    -0.03697819     0.78866335
H      0.10566492    -1.60430148     1.37138605
H     -0.41051037     0.30108323     2.94976827
H      1.45530584     0.06058222     4.60916812
H      2.54076749    -0.65778428     3.30955866
      21
Molecule      19967 -1952.90045643   CC1CCC1N1CC1
C     -0.19612344     1.50669357     0.06910822
C     -0.00117468    -0.00617524     0.02998257
C      1.14255317    -0.47534225    -0.92055015
C      2.07974920    -0.61045705     0.31052047
C      0.82513468    -0.59846239     1.21800336
N      0.90872980     0.18708755     2.43298918
C     -0.04708508    -0.14440514     3.48741020
C      1.38716096    -0.51706853     3.62000674
H      0.74961017     2.03279294     0.22880025
H     -0.62499303     1.85713151    -0.87633020
H     -0.87081071     1.80073759     0.87876785
H     -0.96724378    -0.49439221    -0.13255060
H      0.92866107    -1.43998663    -1.38864523
H      1.44564027     0.22737623    -1.70100901
H      2.73399527    -1.48379929     0.36421410
H      2.67935486     0.28868867     0.47316032
H      0.49406455    -1.63200346     1.42409103
H     -0.45279069     0.69791730     4.04041745
H     -0.75506383    -0.95041346     3.29960046
H      1.63800233    -1.57223358     3.52059230
H      2.04752661     0.04777821     4.27179004
      20
Molecule      19968 -1893.36675058   CC1COC1C1CC1
C     -0.30712905     1.50467669     0.01132901
C     -0.00798959     0.01094747     0.01025110
C      1.23567778    -0.42694570    -0.79327829
O      1.95165229    -0.77522053     0.40744549
C      0.77100256    -0.57793730     1.22603738
C      1.03087985     0.25269131     2.44499042
C      0.10656538     0.12919295     3.63538776
C      1.50620228    -0.41829917     3.71084080
H      0.59662924     2.09604778     0.19021764
H     -0.71622126     1.81300144    -0.95688018
H     -1.03904182     1.76611220     0.78223004
H     -0.91518770    -0.55015065    -0.22907028
H      1.08606391    -1.29498188    -1.44950938
H      1.74622826     0.36162596    -1.36092360
H      0.36107821    -1.55111584     1.54105540
H      1.43831869     1.23888072     2.24737482
H     -0.13091066     1.02888958     4.19156915
H     -0.71293644    -0.57932417     3.56924088
H      1.63434690    -1.49542424     3.69262221
H      2.23385934     0.10542001     4.32021818
      19
Molecule      19969 -1769.67773163   CC1COC1C1CN1
C     -0.16565062     1.57290343    -0.06071591
C      0.03621595     0.06354643    -0.03625938
C      1.35391756    -0.48724059    -0.62271983
O      1.73800088    -1.06923137     0.64475048
C      0.52216964    -0.61119771     1.28338207
C      0.80857030     0.25160252     2.48939842
C      1.91838833    -0.10986538     3.40191296
N      2.02177270     1.07948974     2.53117456
H      0.68375465     2.10340145     0.37862789
H     -0.29239918     1.92386216    -1.09065955
H     -1.06232488     1.86216089     0.49724647
H     -0.84442067    -0.43628818    -0.44800538
H      1.25330309    -1.25130570    -1.40236945
H      2.07423816     0.27054436    -0.95712474
H     -0.10283789    -1.46264797     1.58812153
H     -0.07464432     0.73054474     2.90930931
H      1.84057920     0.09946306     4.46473099
H      2.51608180    -0.97848127     3.14083058
H      2.59781382     0.81240579     1.73362020
      18
Molecule      19970 -1705.70565130   CC1COC1C1CO1
C     -0.15392785     1.59552081    -0.02266282
C      0.07547762     0.09137786    -0.02836730
C      1.43566218    -0.45564323    -0.51220029
O      1.57334063    -1.27856666     0.66877531
C      0.43097414    -0.65958324     1.29141712
C      0.81492260     0.17236270     2.49064120
C      2.08048590    -0.05955048     3.19804174
O      1.91691357     1.06551224     2.32776973
H      0.66055725     2.12242692     0.47971132
H     -0.22481247     1.97283479    -1.04872513
H     -1.09107611     1.85247745     0.48331145
H     -0.75173799    -0.41243884    -0.53626359
H      1.43402227    -1.05630252    -1.42843253
H      2.22970823     0.29897547    -0.56866540
H     -0.30699027    -1.40859882     1.61237496
H     -0.02616888     0.58820531     3.04938833
H      2.15679676     0.17861552     4.25767993
H      2.74834720    -0.83045182     2.82346187
      20
Molecule      19971 -1893.18540034   CC1OCC1C1CC1
C     -0.45100330     1.40541090     0.06996321
C      0.11446850     0.00067286     0.00752917
O      1.31667814    -0.07751874    -0.79690343
C      2.03982986    -0.75034237     0.25102403
C      0.85687250    -0.60933099     1.23720797
C      1.08844483     0.25383895     2.44783982
C      0.11538475     0.23399080     3.60167162
C      1.48319401    -0.38075910     3.76049958
H      0.28107609     2.11743132     0.45980596
H     -0.73846233     1.73140562    -0.93475331
H     -1.34152424     1.43476349     0.70661476
H     -0.65023082    -0.68272623    -0.39067200
H      2.30330934    -1.77993415    -0.02457202
H      2.95642104    -0.21395972     0.52834152
H      0.43252490    -1.56715098     1.55259877
H      1.55264319     1.21385248     2.23829184
H     -0.09495741     1.16548766     4.11518481
H     -0.73557817    -0.43625059     3.53490481
H      1.55091849    -1.46315411     3.79981936
H      2.20929727     0.13102505     4.38214151
      18
Molecule      19972 -1705.29275007   CC1OCC1C1CO1
C     -0.11440685     1.57741473    -0.00141993
C      0.12988247     0.08054056    -0.03245480
O      1.36252791    -0.26035897    -0.71019143
C      1.89119298    -0.92580296     0.45173269
C      0.61090845    -0.64130091     1.26420307
C      0.73674076     0.16140418     2.53202614
C      1.84164920    -0.02882816     3.48089852
O      1.80245593     1.11151244     2.62055177
H      0.70041435     2.10055118     0.50429309
H     -0.18874932     1.95534768    -1.02592821
H     -1.05530855     1.80700381     0.51153782
H     -0.71864989    -0.42751590    -0.51176703
H      2.10790217    -1.98347367     0.25995000
H      2.79344666    -0.42856849     0.82604917
H      0.02184795    -1.53703226     1.48293744
H     -0.20795227     0.52858831     2.93789298
H      1.69020085     0.17825231     4.53900099
H      2.62419524    -0.75322452     3.25788739
      19
Molecule      19973 -1765.30336312   CC1OCC1N1CC1
C     -0.37521934     1.43643015     0.12705434
C      0.10707261     0.00614875    -0.00005110
O      1.30517007    -0.10603573    -0.80871728
C      2.02229727    -0.77492882     0.24560300
C      0.82403526    -0.66348228     1.20792795
N      1.06061476     0.19376604     2.35136438
C      0.12952208     0.05886782     3.46897821
C      1.51459221    -0.47511472     3.56894785
H      0.38215978     2.06092109     0.60443708
H     -0.59303814     1.83694500    -0.86804263
H     -1.29416128     1.48301974     0.72161561
H     -0.68864645    -0.62793255    -0.41666383
H      2.31186653    -1.79569200    -0.03437968
H      2.91030480    -0.21649268     0.56388986
H      0.38556208    -1.63154165     1.49844853
H     -0.14402578     0.98328770     3.96869456
H     -0.67743528    -0.66666274     3.37695098
H      1.63279630    -1.55739749     3.54327204
H      2.27074314     0.05227418     4.14277152
      20
Molecule      19974 -1893.98923997   OC1CCC1C1CC1
O     -0.07354558     1.43219918    -0.02368329
C     -0.02279371     0.01595914     0.02261505
C      0.23911631    -0.53652028     1.45119224
C     -1.29660530    -0.60601957     1.66710639
C     -1.47421918    -0.54117099     0.12003866
C     -2.60354232     0.25113892    -0.47285058
C     -3.09819701    -0.04140199    -1.86809232
C     -3.95346797    -0.39388431    -0.67645469
H      0.81148440     1.76517588     0.15497617
H      0.60553467    -0.37697770    -0.78867190
H      0.70099479    -1.52801500     1.42475229
H      0.82068021     0.10635071     2.11810167
H     -1.69954337    -1.47875408     2.18573852
H     -1.67887376     0.29776166     2.14807849
H     -1.48217793    -1.55932344    -0.28738282
H     -2.60959634     1.29529102    -0.17810212
H     -3.39953411     0.79250649    -2.49224230
H     -2.63033812    -0.85507842    -2.41334115
H     -4.05890380    -1.44379954    -0.42190955
H     -4.84231225     0.19736262    -0.48512790
      18
Molecule      19975 -1708.41774723   OC1CCC1C1CO1
O      0.22283811     1.21310587    -0.48429678
C      0.02832165    -0.06452595     0.06315383
C     -0.20579649    -0.20947228     1.58896684
C     -1.31927874    -1.25007800     1.29588255
C     -1.33799974    -0.80482260    -0.19508508
C     -2.42244936     0.15125198    -0.61612477
C     -3.77653709     0.19038295    -0.05459460
O     -2.80284318     1.16618492     0.33247913
H     -0.46650709     1.78920405    -0.13342243
H      0.87246973    -0.66820468    -0.28185230
H      0.64353968    -0.52180584     2.20095553
H     -0.62445205     0.71154013     2.00389302
H     -0.97975385    -2.28267303     1.40365939
H     -2.24510621    -1.13256187     1.86169287
H     -1.29185911    -1.61211590    -0.93365811
H     -2.29728752     0.54121894    -1.62724631
H     -4.59770846     0.57094168    -0.66029255
H     -4.06410192    -0.51360722     0.72369418
      19
Molecule      19976 -1769.11485564   OC1CCC1N1CC1
O      0.28577663     0.82969000    -0.81842870
C      0.05467709    -0.27208416     0.01242376
C     -0.02588128    -0.07595460     1.55328950
C     -1.21423348    -1.07617771     1.57385123
C     -1.38780738    -0.87502567     0.04522457
N     -2.34736951     0.18025420    -0.25274229
C     -2.93152797     0.16502648    -1.59289090
C     -3.74036769    -0.22987088    -0.40841687
H     -0.47132524     1.41572240    -0.69071929
H      0.79403970    -1.03260933    -0.25532094
H      0.86214143    -0.31650995     2.14179670
H     -0.34913564     0.93958831     1.79611264
H     -0.90222100    -2.09631028     1.81156082
H     -2.07730257    -0.81761632     2.19036630
H     -1.56964900    -1.77885630    -0.55785403
H     -3.07652750     1.13472617    -2.06000103
H     -2.61688132    -0.62463515    -2.27215546
H     -3.97033068    -1.28733324    -0.29203062
H     -4.48345501     0.44641717     0.00394439
      18
Molecule      19977 -1705.96983279   OC1COC1C1CC1
O      0.03635402     1.32255761    -0.33730474
C      0.03124553    -0.04631839    -0.00570374
C      0.06615899    -0.39445608     1.49834701
O     -1.29013441    -0.87470296     1.46538696
C     -1.40181594    -0.63879723     0.03554321
C     -2.54800831     0.24855836    -0.33446428
C     -3.17647120     0.11777846    -1.70146969
C     -3.92343248    -0.35491625    -0.48334568
H      0.94043539     1.64594350    -0.27516495
H      0.73796929    -0.61030868    -0.62718282
H      0.77709914    -1.17799658     1.79215717
H      0.18497749     0.47500187     2.15741354
H     -1.48298794    -1.59587346    -0.50054329
H     -2.49113702     1.24819030     0.08030063
H     -3.50433203     1.02530390    -2.19508066
H     -2.77768376    -0.63282789    -2.37643127
H     -4.02694300    -1.42408391    -0.33075007
H     -4.77063148     0.22598169    -0.13693530
      17
Molecule      19978 -1584.05792066   OC1COC1C1CN1
O      0.10778995     1.40030737    -0.15915810
C      0.04427510     0.01821405     0.04872493
C     -0.12172130    -0.51197241     1.49200649
O     -1.36591318    -1.17304622     1.15211367
C     -1.31287762    -0.70505828    -0.21612154
C     -2.46410814     0.20583285    -0.55954142
C     -3.82252574    -0.03720128    -0.03221629
N     -3.01343443     1.08695909     0.49324459
H     -0.71554643     1.80058720     0.14867480
H      0.89355060    -0.41040501    -0.48666871
H      0.63266276    -1.22570360     1.84123093
H     -0.25736731     0.27216218     2.24782971
H     -1.25905459    -1.54362500    -0.92252410
H     -2.36246903     0.69013364    -1.52853379
H     -4.68964899     0.25199399    -0.61797273
H     -3.96293227    -0.89409381     0.61971182
H     -2.63609433     0.76352712     1.38418343
      16
Molecule      19979 -1521.55358498   OC1COC1C1CO1
O      0.04014344     1.43431997    -0.12043892
C      0.01963522     0.05375200     0.07722022
C     -0.23156514    -0.49993428     1.49879269
O     -1.34097498    -1.30207525     1.03303944
C     -1.27192131    -0.74914351    -0.29563135
C     -2.47215293     0.09130234    -0.65058031
C     -3.68555914     0.06920071     0.17471572
O     -2.76453405     1.16485211     0.25912542
H     -0.77636090     1.79474100     0.24966185
H      0.92186117    -0.34189976    -0.39354060
H      0.55980242    -1.11500489     1.94134047
H     -0.54933642     0.26478800     2.21832774
H     -1.14201340    -1.53464081    -1.05217580
H     -2.55436386     0.36512321    -1.70256947
H     -4.64594412     0.31238911    -0.27541985
H     -3.70443567    -0.57967989     1.04539724
      18
Molecule      19980 -1797.50150149   C#CC1CC1C1CC1
C     -0.13326469    -1.21854846     0.02087190
C     -0.06344641    -0.01704357     0.02486503
C      0.00944198     1.41409891     0.02194018
C      0.51045401     2.15839877     1.25360926
C      1.35819425     2.13480434     0.01483734
C      2.64198513     1.37361424    -0.03298803
C      3.49392301     1.39879736    -1.27751801
C      3.95884436     2.11203333    -0.03184921
H     -0.19799622    -2.27804425     0.01750807
H     -0.78447889     1.90318913    -0.53519988
H     -0.00141412     3.07406172     1.52806400
H      0.82863815     1.54818317     2.09153993
H      1.36371561     3.05073043    -0.57168950
H      2.61938707     0.43178515     0.50653673
H      3.99953347     0.48625077    -1.57257752
H      3.15410452     2.00528609    -2.11085288
H      3.93152529     3.19697579    -0.02907948
H      4.78504482     1.68995387     0.52966088
      16
Molecule      19981 -1609.21791282   C#CC1CC1C1CO1
C      0.06457831    -1.20709623     0.23838724
C      0.05959921    -0.00583801     0.17958515
C      0.02910496     1.42379512     0.08132423
C      0.64958875     2.29795070     1.16159968
C      1.30076298     2.22491499    -0.18613031
C      2.61956930     1.53435672    -0.35036757
C      3.81972212     1.99889270     0.36059832
O      3.13403410     0.81353211     0.76752924
H      0.08070740    -2.26642382     0.30426437
H     -0.86829610     1.82199900    -0.38406467
H      0.11849480     3.20007296     1.44227736
H      1.15458423     1.77803806     1.96659212
H      1.17040553     3.07306936    -0.85352934
H      2.76148395     1.02324113    -1.30350013
H      4.80497503     1.84211373    -0.07559622
H      3.73771518     2.84147693     1.04562237
      17
Molecule      19982 -1665.33043705   C#CC1CC1N1CC1
C      0.18833027    -0.74074715    -1.10666544
C      0.20144337     0.32832006    -0.55159479
C      0.13459192     1.60964704     0.08463272
C      0.56898421     1.80490859     1.53692969
C      1.34325660     2.49436789     0.46519478
N      2.73750525     2.24959628     0.26072216
C      3.29270448     0.91090444     0.11744351
C      3.23136681     1.83888294    -1.04894110
H      0.19750954    -1.68226839    -1.59716906
H     -0.73361553     2.19034602    -0.21748596
H     -0.07403973     2.37898843     2.19467443
H      1.04380872     0.94825691     2.00267529
H      1.12503617     3.55073691     0.33029948
H      4.23197616     0.75284953     0.64153197
H      2.62314623     0.05730056     0.10115140
H      2.49840632     1.60455922    -1.81716680
H      4.12364110     2.35181584    -1.39782247
      17
Molecule      19983 -1668.44037398   C#CC1CN1C1CC1
C     -0.27470364    -1.22856940     0.06787112
C     -0.13559127    -0.03356500     0.05979029
C      0.01108002     1.39504644     0.01051892
C      0.53724658     2.13649999     1.20652636
N      1.34028021     2.04107347     0.00101095
C      2.50946738     1.20399115     0.04470983
C      3.34430397     1.13645482    -1.20309130
C      3.83860912     1.90723234    -0.00124152
H     -0.40007231    -2.28292260     0.08129230
H     -0.71255082     1.90035549    -0.62499498
H      0.14124439     3.12020900     1.44462761
H      0.82310804     1.53087749     2.06429061
H      2.44102539     0.29811467     0.64722833
H      3.81759552     0.19331683    -1.45107039
H      2.99609497     1.71191691    -2.05273392
H      3.81699980     2.98911089    -0.06077678
H      4.65457789     1.49713021     0.58322249
      17
Molecule      19984 -1671.97764485   C#CC1NC1C1CC1
C     -0.19053121    -1.22787658     0.07180855
C     -0.08316428    -0.03029414     0.06351103
C      0.02773610     1.40137184     0.01276167
N      0.56826393     2.09220291     1.21086794
C      1.35046099     2.11053724    -0.02863244
C      2.65321694     1.38627591    -0.02893058
C      3.52737774     1.42409820    -1.25814173
C      3.94498476     2.16725598    -0.01518390
H     -0.28406313    -2.28531828     0.09080567
H     -0.78693131     1.89262635    -0.51599176
H      0.07633137     2.97213428     1.34362996
H      1.35135001     3.03574220    -0.60650963
H      2.63742412     0.45894710     0.53294582
H      4.06318373     0.52206573    -1.53069416
H      3.18542648     2.00792654    -2.10684768
H      3.88416149     3.25086146    -0.02741730
H      4.76959678     1.77789722     0.57114155
      16
Molecule      19985 -1548.21959987   C#CC1NC1C1CN1
C      0.05878957    -1.17561511     0.42409233
C      0.08820224     0.01477109     0.26075870
C      0.08925025     1.43246124     0.03068032
N      0.73391978     2.30081859     1.04798912
C      1.33130637     2.21665969    -0.28317103
C      2.69579991     1.60065905    -0.36812452
C      3.77898952     2.14152656     0.49457607
N      3.22306656     0.80271689     0.73952619
H      0.05272302    -2.22682502     0.57413672
H     -0.82610173     1.81210153    -0.41928560
H      0.20081926     3.15778610     1.16311012
H      1.17724389     3.05586116    -0.96159795
H      2.95012923     1.22101134    -1.35584614
H      4.80468522     2.16082806     0.13725080
H      3.51333146     2.94176732     1.18089784
H      2.56115333     0.85662170     1.51279781
      15
Molecule      19986 -1483.42171708   C#CC1NC1C1CO1
C     -0.07091428    -1.16878023    -0.43597287
C     -0.00284751     0.01091773    -0.21509259
C      0.07034895     1.42978620     0.00581571
N      0.25017858     1.90288156     1.39714704
C      1.33176921     2.12126572     0.43376499
C      2.59940859     1.37404402     0.67437866
C      3.78247350     1.59556182    -0.16513011
O      3.70165208     2.15660793     1.14553027
H     -0.13283209    -2.21302540    -0.61875479
H     -0.58215898     2.01564907    -0.63870310
H     -0.28295108     2.75617200     1.54253642
H      1.48119862     3.12684520     0.04374151
H      2.47599683     0.41236832     1.16877387
H      4.50883778     0.79446432    -0.29219589
H      3.73666993     2.31256820    -0.98443548
      16
Molecule      19987 -1609.54359023   C#CC1OC1C1CC1
C     -0.21003886    -1.21680027     0.17640411
C     -0.08113070    -0.02392814     0.09984745
C      0.03732440     1.40457415    -0.01782421
O      0.59451364     2.12024368     1.09924190
C      1.34932582     2.08795755    -0.11205854
C      2.64800035     1.36392149    -0.10375303
C      3.58814520     1.53179475    -1.27514309
C      3.92986151     2.14842920     0.05359172
H     -0.32245989    -2.27026328     0.25171759
H     -0.82286915     1.89699715    -0.47169893
H      1.35751299     3.03880083    -0.65142919
H      2.60843352     0.38491974     0.36060073
H      4.14240919     0.66109501    -1.60568704
H      3.28384959     2.19429608    -2.07913756
H      3.85407156     3.22662240     0.14852235
H      4.72291835     1.70500706     0.64463016
      15
Molecule      19988 -1484.52362370   C#CC1OC1C1CN1
C      0.04498612    -1.14482293     0.46123585
C      0.09926413     0.03963068     0.26479345
C      0.11158270     1.45241003     0.00563173
O      0.73389912     2.31355493     0.98477503
C      1.34745536     2.21496659    -0.29549466
C      2.71477311     1.60641369    -0.34585716
C      3.74306088     2.09762833     0.60966453
N      3.18931030     0.74011118     0.73253674
H      0.01693663    -2.19220299     0.63626586
H     -0.82480843     1.85349696    -0.38137878
H      1.22038846     3.09933042    -0.92435713
H      3.02416011     1.30306842    -1.34432223
H      4.78515553     2.14774639     0.30801444
H      3.43348693     2.84803131     1.33233501
H      2.48993494     0.73066877     1.47279544
      14
Molecule      19989 -1419.84936028   C#CC1OC1C1CO1
C     -0.09406898    -1.17629026    -0.41302621
C     -0.00144802     0.00618781    -0.21836724
C      0.07930455     1.42903002    -0.01948143
O      0.26279981     1.90809559     1.32196500
C      1.32890241     2.10725769     0.39709612
C      2.59178132     1.35718295     0.64703575
C      3.80437570     1.65217059    -0.12813425
O      3.66232807     2.12021073     1.21101526
H     -0.17501792    -2.22263435    -0.57752381
H     -0.63101640     2.01347556    -0.60395766
H      1.47251282     3.14195370     0.08214175
H      2.46158006     0.36302295     1.06996385
H      4.54244099     0.86653484    -0.28032556
H      3.78040127     2.42239968    -0.89833454
      17
Molecule      19990 -1715.83239911   N#CC1CC1C1CC1
N     -0.10455912    -1.15527748     0.03570576
C     -0.06081260     0.00130048     0.03184705
C     -0.00084069     1.43513205     0.02644210
C      0.50028989     2.16775395     1.26489767
C      1.35509559     2.14337403     0.03404292
C      2.62972621     1.36663442    -0.01308262
C      3.46276434     1.35373797    -1.27089125
C      3.95226712     2.09408247    -0.05182316
H     -0.79881485     1.90596861    -0.53740388
H     -0.01748563     3.08044112     1.53632091
H      0.80663628     1.55270183     2.10351739
H      1.36606896     3.05703063    -0.55511621
H      2.60831601     0.43971586     0.55249576
H      3.95292078     0.42782942    -1.54867257
H      3.11479932     1.94134731    -2.11420135
H      3.93386023     3.17881344    -0.07544226
H      4.78078594     1.67804288     0.51016039
      16
Molecule      19991 -1590.23575138   N#CC1CC1C1CN1
N     -0.05073788    -1.06156763    -0.47618903
C     -0.00602133     0.07524011    -0.26470821
C      0.04796525     1.48655926    -0.00626831
C      0.23295299     1.98651590     1.41804243
C      1.35791153     2.13950038     0.43626023
C      2.60906756     1.33626198     0.57402216
C      3.77505233     1.61776867    -0.29941156
N      3.81993792     1.96003062     1.13396201
H     -0.58988594     2.07472485    -0.65701874
H     -0.33905580     2.85948494     1.70970378
H      0.34093335     1.23275344     2.18967565
H      1.50884868     3.13564113     0.02658586
H      2.45588296     0.31312338     0.91015585
H      4.43660604     0.81088274    -0.59986706
H      3.68233704     2.42058444    -1.02702582
H      3.67005305     2.95927245     1.25660852
      15
Molecule      19992 -1526.92381102   N#CC1CC1C1CO1
N      0.10140903    -1.16292645     0.34215970
C      0.08894787    -0.01025589     0.24620366
C      0.03801977     1.41775014     0.09839229
C      0.66057701     2.32616767     1.14751242
C      1.30083539     2.22094860    -0.20109154
C      2.62471827     1.53569486    -0.35298217
C      3.80967695     1.99961870     0.38255319
O      3.11463026     0.81377465     0.77369013
H     -0.87447660     1.76917533    -0.37173479
H      0.11296273     3.22403100     1.40735822
H      1.17598130     1.83284815     1.96262864
H      1.14923910     3.04175949    -0.89681964
H      2.78044583     1.02915301    -1.30598519
H      4.80195810     1.84133669    -0.03559463
H      3.71509894     2.84126718     1.06684693
      16
Molecule      19993 -1586.45061427   N#CC1CC1N1CC1
N      0.08597923    -1.28876118     0.34547203
C      0.06062920    -0.13353997     0.29234438
C     -0.01666252     1.29711703     0.20516902
C      0.52120004     2.16316943     1.33827706
C      1.25035240     2.12539400     0.03289163
N      2.49307575     1.42271623    -0.00251400
C      3.17058526     1.34056038    -1.29373712
C      3.69563073     2.22479371    -0.21639386
H     -0.90172011     1.65695116    -0.30866148
H     -0.05314687     3.04350245     1.60118650
H      0.98746119     1.64044032     2.16417797
H      1.14333544     2.99085156    -0.62758382
H      3.64522309     0.38891852    -1.51061423
H      2.69866187     1.82265979    -2.14797513
H      3.57545958     3.29856430    -0.34868657
H      4.56273214     1.93129129     0.36745834
      16
Molecule      19994 -1585.47546455   N#CC1CN1C1CC1
N     -0.24564773    -1.17418113     0.13608151
C     -0.13420562    -0.02339756     0.09547827
C      0.00208826     1.41063871     0.01507414
C      0.52402759     2.15432135     1.21193425
N      1.33093232     2.04190255     0.01376613
C      2.49486989     1.19394245     0.06080396
C      3.30542513     1.08073477    -1.19951814
C      3.82880202     1.88245118    -0.03156603
H     -0.72706694     1.88600416    -0.63475015
H      0.12289186     3.13888423     1.43466664
H      0.79684287     1.55400360     2.07761822
H      2.42782538     0.30862053     0.69402798
H      3.76078234     0.12373205    -1.42555181
H      2.94791607     1.63337252    -2.06032145
H      3.81552672     2.96209302    -0.12343595
H      4.64883217     1.48171449     0.55314729
      16
Molecule      19995 -1589.19094812   N#CC1NC1C1CC1
N     -0.18512880    -1.15610635     0.17785312
C     -0.09858490    -0.00385092     0.13841277
C      0.00714465     1.43250346     0.04920506
N      0.55735747     2.13046684     1.23018781
C      1.34089250     2.12153865    -0.00545472
C      2.63250344     1.37872904     0.00161507
C      3.48315855     1.35365069    -1.24480110
C      3.93358655     2.14368281    -0.04423799
H     -0.81252634     1.89550074    -0.49383107
H      0.07018171     3.01309159     1.36050961
H      1.34460306     3.03261578    -0.60461533
H      2.61689664     0.47747236     0.60508196
H      3.99917235     0.43197067    -1.48693568
H      3.13151361     1.90439651    -2.11135277
H      3.88554039     3.22637957    -0.10126495
H      4.76208184     1.76818525     0.54512172
      15
Molecule      19996 -1464.33915412   N#CC1NC1C1CN1
N      0.05124644    -1.10976679     0.54624935
C      0.08507780     0.02644760     0.33689058
C      0.08527956     1.43901715     0.04149727
N      0.73289069     2.33098697     1.02504515
C      1.33514490     2.20082475    -0.29747923
C      2.69449652     1.57281755    -0.36320198
C      3.78321208     2.13938689     0.47576471
N      3.22420230     0.81256912     0.76900915
H     -0.83419951     1.77969615    -0.42726660
H      0.20065991     3.19061254     1.12146290
H      1.17751414     3.01069064    -1.00943879
H      2.94147280     1.15795053    -1.33827889
H      4.80573073     2.14236017     0.10975436
H      3.52607429     2.96431266     1.13559079
H      2.57497840     0.88888172     1.55082470
      14
Molecule      19997 -1399.88263649   N#CC1NC1C1CO1
N     -0.11020323    -1.09889232    -0.39981089
C     -0.04725038     0.03649109    -0.19197325
C      0.03868912     1.46146507     0.02644798
N      0.23697237     1.91038870     1.41628983
C      1.31740962     2.12052644     0.45404663
C      2.57408534     1.34702803     0.67666976
C      3.74479806     1.54363335    -0.18635133
O      3.69350016     2.11487326     1.12193696
H     -0.61286775     2.04016400    -0.62291819
H     -0.28771236     2.76470535     1.58325716
H      1.47837922     3.12490696     0.06625575
H      2.44050190     0.39075486     1.18002285
H      4.45351782     0.72835901    -0.31846381
H      3.69648120     2.25577106    -1.00942247
      15
Molecule      19998 -1525.37825519   N#CC1OC1C1CC1
N     -0.20092648    -1.11596327     0.36857478
C     -0.09952274     0.02781705     0.23590903
C      0.01223291     1.45784114     0.04340151
O      0.58472337     2.20617310     1.11760276
C      1.33744166     2.10763234    -0.09388547
C      2.62123606     1.36118896    -0.06031986
C      3.53889646     1.43050138    -1.26023763
C      3.91905684     2.13275765     0.01289942
H     -0.85692698     1.91216496    -0.42897477
H      1.34994537     3.03008737    -0.67843410
H      2.57866660     0.41840895     0.47410580
H      4.06755081     0.52659610    -1.53845188
H      3.22744139     2.03947574    -2.10271711
H      3.86344785     3.21616470     0.03323319
H      4.71424707     1.71709374     0.62053282
      14
Molecule      19999 -1399.15033294   N#CC1OC1C1CN1
N      0.04206936    -1.05953438     0.62840356
C      0.09571956     0.06567651     0.37027848
C      0.10650168     1.46999629     0.02556439
O      0.73406419     2.36499042     0.95247049
C      1.35363023     2.19440955    -0.31906970
C      2.71098500     1.56525434    -0.33799505
C      3.75317723     2.10230754     0.57695967
N      3.18636530     0.76180864     0.78748701
H     -0.83581920     1.82965391    -0.38354701
H      1.22751838     3.04174709    -0.99581674
H      3.00676066     1.19687193    -1.31831689
H      4.79146962     2.12190852     0.25998476
H      3.46104194     2.89915597     1.25584754
H      2.50456028     0.79899233     1.54289402
      13
Molecule      20000 -1333.64524698   N#CC1OC1C1CO1
N      0.08650315    -1.15072084     0.39058404
C      0.14592126    -0.00593680     0.24703829
C      0.09819475     1.42129861     0.01417488
O      0.66618537     2.28248514     1.00411135
C      1.29799929     2.24347973    -0.26667429
C      2.69055502     1.69622907    -0.32769887
C      3.60135883     1.85119453     0.81714836
O      2.99119618     0.59558366     0.51209727
H     -0.85833565     1.75854110    -0.38292580
H      1.13871609     3.13005520    -0.88406385
H      3.10680261     1.64477618    -1.33466915
H      4.67432502     1.90443480     0.64446320
H      3.23215923     2.33373205     1.71893996
      18
Molecule      20001 -1773.51871709   O=CC1CC1C1CC1
O     -0.02393624    -0.01104263    -0.43315826
C      0.01584439     1.13381866    -0.05241622
C      1.24841750     1.94384796     0.03478822
C      1.15506567     3.45051327    -0.19196630
C      1.45486896     2.94752063     1.17872742
C      0.48582939     3.10260943     2.30925608
C      0.75058319     2.42900334     3.63363714
C      0.87672249     3.92688210     3.51286606
H     -0.91553078     1.66543316     0.25210880
H      2.13186712     1.43137404    -0.33017551
H      1.93825437     3.91132256    -0.78270000
H      0.16254449     3.85389418    -0.37133335
H      2.49487802     3.01244752     1.49013258
H     -0.55639405     3.17414183     2.01368403
H     -0.09189373     2.02188370     4.18130084
H      1.66295818     1.84970770     3.72988455
H      1.87373539     4.35510700     3.52875922
H      0.12004492     4.55024194     3.97586116
      16
Molecule      20002 -1586.49642246   O=CC1CC1C1CO1
O     -0.30387860     0.26246048    -0.47943337
C     -0.09017892     1.33581191     0.03212918
C      1.25266450     1.96423005     0.08449085
C      1.35818088     3.48521017     0.02679263
C      1.69859108     2.78620158     1.29720504
C      0.83887287     2.93520168     2.51532980
C      0.52616506     4.25762680     3.07740659
O     -0.45370774     3.51717991     2.34410685
H     -0.90664760     1.92995926     0.49357431
H      2.02155303     1.38676119    -0.41750064
H      2.15030602     3.90579426    -0.58095578
H      0.42046639     4.03078023     0.01058786
H      2.75302733     2.66999179     1.53487554
H      0.85216081     2.08698767     3.20143357
H      0.32784069     4.36162611     4.14254231
H      0.90241876     5.14860945     2.57784688
      17
Molecule      20003 -1645.72955127   O=CC1CC1N1CC1
O     -0.05047681     0.00353785    -0.36274156
C      0.02451041     1.13336276     0.05739296
C      1.27214011     1.93404417     0.05121045
C      1.16343642     3.44421959    -0.15931294
C      1.55457783     2.92260757     1.17812827
N      0.59762044     3.02757956     2.24199672
C      1.00475210     2.49914340     3.54165704
C      0.92169038     3.96811469     3.31182001
H     -0.85899480     1.65737682     0.47834446
H      2.12481858     1.42169393    -0.38023728
H      1.90889571     3.91489926    -0.78915220
H      0.16036371     3.84778719    -0.24711394
H      2.60885070     3.00432844     1.45874088
H      0.23172916     1.98201292     4.10201639
H      1.99836392     2.06250290     3.62423219
H      1.85995135     4.51547757     3.23958398
H      0.08712476     4.54348287     3.70128649
      17
Molecule      20004 -1643.50816775   O=CC1CN1C1CC1
O     -0.05028329    -0.02047605    -0.56573090
C     -0.03169282     1.09339063    -0.10201719
C      1.21169628     1.88382752     0.07935050
C      1.14289672     3.37327404    -0.14709555
N      1.37023859     2.85852818     1.17632560
C      0.34163352     3.02421586     2.17299678
C      0.52230335     2.28160095     3.46693556
C      0.73976718     3.77509880     3.41587261
H     -0.97021349     1.60258136     0.20918600
H      2.11821835     1.34636758    -0.18522496
H      1.97859965     3.86590511    -0.63674393
H      0.16308074     3.79408683    -0.37548971
H     -0.67858711     3.17620977     1.82077634
H     -0.36079603     1.89698044     3.96406095
H      1.40175103     1.65360582     3.54839159
H      1.76257180     4.13018068     3.45920568
H      0.00541246     4.42578921     3.87699682
      17
Molecule      20005 -1648.64684280   O=CC1NC1C1CC1
O     -0.36627675     0.44061427     0.77441056
C      0.26321882     0.74768792    -0.20715565
C      1.38309199     1.72692562    -0.19631415
N      2.34090022     1.62039978    -1.31897794
C      1.50586718     2.80944436    -1.24071010
C      0.51266086     3.04718105    -2.33136265
C     -0.43377800     4.21882674    -2.23296135
C      0.68508396     4.24014364    -3.24144652
H      0.05121582     0.30646888    -1.20528824
H      1.74803152     1.96821483     0.79928293
H      3.28607152     1.79796327    -0.99166447
H      1.96554409     3.72345210    -0.86127645
H      0.12939054     2.14381132    -2.79279889
H     -1.45019715     4.08531932    -2.58513333
H     -0.34783251     4.86638391    -1.36635393
H      1.52459903     4.90223414    -3.05475834
H      0.44157792     4.11919515    -4.29077145
      16
Molecule      20006 -1524.86620747   O=CC1NC1C1CN1
O     -0.20899958     0.16987281     0.52452832
C      0.33961952     0.72413466    -0.39529168
C      1.36006747     1.79412656    -0.19860355
N      2.34771957     1.97791745    -1.28622832
C      1.39072599     3.04451761    -1.03890971
C      0.40678791     3.33623554    -2.13528882
C      0.91059952     3.78689107    -3.45770449
N      0.31619379     2.44900961    -3.29954501
H      0.11392337     0.47520325    -1.45221145
H      1.69323720     1.89184629     0.83171137
H      3.26368441     2.18603387    -0.90094063
H      1.73610514     3.92620160    -0.49919837
H     -0.55102073     3.71848922    -1.78801914
H      0.33030155     4.48695795    -4.05164476
H      1.98780684     3.85569768    -3.58824924
H      1.07702801     1.77346125    -3.23018225
      15
Molecule      20007 -1459.94094026   O=CC1NC1C1CO1
O     -0.35349585     0.27202187     0.42873842
C      0.29604609     0.75373328    -0.46720856
C      1.36905707     1.76525915    -0.21918991
N      2.38812492     1.90828712    -1.28030855
C      1.51316564     3.03560946    -1.01829382
C      0.57115924     3.47312932    -2.10062937
C      0.92649754     3.35026607    -3.52254559
O     -0.02313434     2.47025407    -2.91485749
H      0.15594650     0.47717219    -1.52790317
H      1.67929980     1.81990286     0.82209945
H      3.30834344     2.04819917    -0.87406441
H      1.91136964     3.87542281    -0.44809748
H     -0.10956450     4.27167689    -1.80207272
H      0.51485262     4.05026454    -4.24723474
H      1.87554386     2.88664042    -3.78116368
      16
Molecule      20008 -1584.23111327   O=CC1OC1C1CC1
O     -0.19869436     0.33405676    -0.64767873
C      0.19899266     1.07773563     0.21309491
C      1.34350564     2.02870256     0.06813904
O      2.27321500     1.80201713    -0.98762387
C      1.44256327     2.94484340    -1.10839389
C      0.45676770     2.97866116    -2.22044237
C     -0.33054093     4.24662493    -2.46081852
C      0.74896566     3.84272843    -3.42636904
H     -0.28934828     1.12370461     1.21282955
H      1.78058269     2.36117652     1.01124691
H      1.95474670     3.89175783    -0.91643856
H     -0.04304135     2.03431709    -2.39692313
H     -1.36673453     4.14543486    -2.76196328
H     -0.13817018     5.09601215    -1.81307695
H      1.66953266     4.41726099    -3.42807644
H      0.46252270     3.45894743    -4.39859103
      15
Molecule      20009 -1459.84555882   O=CC1OC1C1CN1
O     -0.11269900     0.13815924     0.53661628
C      0.38910356     0.71437038    -0.39530917
C      1.38408173     1.81491650    -0.20436454
O      2.33925321     2.03026157    -1.25882828
C      1.37021255     3.04374931    -1.04111521
C      0.39433975     3.29729732    -2.15221358
C      0.91073656     3.70881032    -3.48250885
N      0.31902711     2.37274258    -3.28805975
H      0.13893534     0.47063980    -1.44719700
H      1.78555833     1.88180817     0.80551128
H      1.75766521     3.94036702    -0.55297515
H     -0.56533425     3.69029433    -1.82252658
H      0.33138465     4.38709819    -4.10156748
H      1.98830412     3.77770485    -3.60670922
H      1.08113971     1.70264199    -3.19557424
      14
Molecule      20010 -1395.79692233   O=CC1OC1C1CO1
O     -0.22643639     0.18213853     0.36732245
C      0.39351693     0.72704346    -0.51175125
C      1.37252821     1.82463819    -0.21921437
O      2.37413990     2.07815844    -1.21694521
C      1.42347948     3.09748868    -0.98649591
C      0.50107577     3.47103551    -2.10628102
C      0.91778079     3.31238163    -3.50812708
O     -0.03479864     2.42836100    -2.91017860
H      0.30015584     0.45647202    -1.57844509
H      1.72386717     1.84232170     0.81217774
H      1.80572023     3.96430447    -0.44127614
H     -0.20387198     4.26435657    -1.85440176
H      0.51998659     3.98070992    -4.26898657
H      1.88830288     2.86774474    -3.71481572
      17
Molecule      20011 -1656.58232754   O=CN1CC1C1CC1
O      0.62978849    -0.10653222    -0.58896379
C      0.29636320     0.99796089    -0.23274162
N      1.08496878     1.86715673     0.49771389
C      2.50099464     2.05876495     0.28596822
C      1.53091172     3.19234677     0.08676544
C      1.22709440     3.70982328    -1.28064033
C      0.12652415     4.72687820    -1.47832438
C      1.56689998     5.14011078    -1.62434382
H     -0.71875728     1.40763911    -0.39524267
H      3.12687038     2.02762598     1.17352131
H      2.92992424     1.59615512    -0.59968537
H      1.46570157     3.94113010     0.87635407
H      1.35592359     2.97668901    -2.07269207
H     -0.48430026     4.64920283    -2.37050949
H     -0.41097261     5.06639951    -0.59900134
H      1.99932580     5.75796933    -0.84406711
H      1.95146379     5.34653454    -2.61645023
      16
Molecule      20012 -1530.81374221   O=CN1CC1C1CN1
O      0.15783746     0.24796213    -0.54197245
C      0.14408314     1.37775316    -0.11933327
N      1.19598468     1.98630305     0.54466609
C      2.58554586     1.85099391     0.18124026
C      1.89985389     3.19255720     0.14093898
C      1.59673883     3.84576172    -1.16899437
C      0.93934377     5.17813047    -1.19641182
N      2.35372615     5.03761370    -1.57740842
H     -0.74890540     2.03044191    -0.15271481
H      3.27216541     1.61817923     0.99018464
H      2.79977858     1.36437217    -0.76724826
H      2.09690135     3.89044266     0.95615490
H      1.40140008     3.14968480    -1.98353302
H      0.26880867     5.43719823    -2.01040324
H      0.69662738     5.64108523    -0.24282174
H      2.95642247     5.34889536    -0.81826738
      15
Molecule      20013 -1467.17612443   O=CN1CC1C1CO1
O      0.16497891     0.22044570    -0.54298700
C      0.15687321     1.34888098    -0.11724411
N      1.22124737     1.95920097     0.52552511
C      2.60382065     1.82968951     0.13869265
C      1.91384046     3.16918593     0.11690890
C      1.58213673     3.80688030    -1.19399652
C      0.97870476     5.14438069    -1.26985864
O      2.36833403     4.94564766    -1.53755543
H     -0.73937344     1.99831197    -0.12779346
H      3.30589785     1.60247659     0.93536936
H      2.80528041     1.34619541    -0.81424629
H      2.12681854     3.87583772     0.91694143
H      1.40202087     3.10896930    -2.01436175
H      0.36827977     5.41134128    -2.13078242
H      0.75370368     5.68433095    -0.35102876
      22
Molecule      20014 -2078.23166766   CCC1CC1C1CC1
C     -0.07160862     1.57922114    -0.26146373
C     -0.02133886     0.13277714     0.24483985
C     -1.37264623    -0.55063732     0.18079217
C     -1.83874234    -1.24026242    -1.08167232
C     -1.53890513    -2.05499907     0.15651806
C     -0.38300550    -3.00537454     0.20248197
C     -0.08268842    -3.77680083     1.46547427
C     -0.63392746    -4.49323887     0.25710106
H      0.91133053     2.05727193    -0.20170622
H     -0.40476232     1.61896133    -1.30384238
H     -0.77068236     2.18003990     0.33097023
H      0.71081129    -0.43083021    -0.34464167
H      0.34763034     0.11986213     1.27898319
H     -2.14727900    -0.01847331     0.73011909
H     -2.86871414    -1.12683321    -1.40250985
H     -1.12703873    -1.30845115    -1.89990854
H     -2.41036604    -2.42514394     0.69341059
H      0.48237604    -2.70264539    -0.37949538
H      0.95378098    -3.94374779     1.73773680
H     -0.74474237    -3.63111515     2.31295894
H     -1.66547958    -4.82870607     0.29328057
H      0.02506238    -5.15070472    -0.29944648
      20
Molecule      20015 -1891.78417170   CCC1CC1C1CO1
C     -0.51349307     1.32154522     0.22925790
C      0.15259845    -0.02421561    -0.08068983
C      0.93300130    -0.56588744     1.10136029
C      0.25132867    -1.37926289     2.17755998
C      1.25689298    -2.03565256     1.26499810
C      0.82565972    -3.06477203     0.26590757
C      0.06750703    -4.26291276     0.65699469
O     -0.57031589    -3.17930006    -0.02308249
H      0.22924507     2.07810696     0.50690355
H     -1.06562733     1.69972652    -0.63682614
H     -1.21692589     1.22803853     1.06324667
H     -0.60616838    -0.75187952    -0.38354106
H      0.82814787     0.09412070    -0.93865808
H      1.71197055     0.10730433     1.45511608
H      0.51736678    -1.21725326     3.21618380
H     -0.78835050    -1.63947817     2.00704806
H      2.23391842    -2.25736461     1.68902864
H      1.45759186    -3.14660764    -0.62079465
H      0.16209261    -5.18174977     0.08027141
H     -0.22088189    -4.38912645     1.69931748
      21
Molecule      20016 -1950.67656287   CCC1CC1N1CC1
C      0.01252857     1.48545474    -0.32155441
C     -0.05441418     0.08935095     0.30760004
C     -1.43168005    -0.53296009     0.20183278
C     -1.86328089    -1.23619106    -1.06798575
C     -1.63188098    -2.02880454     0.19250711
N     -0.47416483    -2.88003338     0.23862664
C     -0.29480242    -3.67161706     1.45172094
C     -0.72124450    -4.31704503     0.17868036
H      1.01466065     1.91573860    -0.22665875
H     -0.23966867     1.44922680    -1.38665916
H     -0.69163013     2.17347347     0.16010376
H      0.67287183    -0.57590881    -0.16725723
H      0.23485363     0.15156107     1.36527260
H     -2.21339573     0.02557655     0.71296788
H     -2.87816802    -1.11270144    -1.42958035
H     -1.11399019    -1.34961412    -1.84461696
H     -2.51995765    -2.40737427     0.70835828
H      0.72683506    -3.76969684     1.80776071
H     -1.04387077    -3.57619100     2.23622773
H     -1.75509875    -4.65226693     0.11304618
H     -0.01663603    -4.89504807    -0.41267359
      21
Molecule      20017 -1947.93371898   CCC1CN1C1CC1
C     -0.45636091    -3.39206510     1.48163069
C     -0.48855429    -1.86499658     1.61717725
C     -1.57213302    -1.24569666     0.75676001
C     -2.94230663    -1.00892445     1.29637303
N     -2.07644715     0.11501452     0.95702153
C     -1.51205223     0.96286040     1.97895456
C     -2.37240229     1.98917469     2.65362762
C     -1.76505659     0.86735470     3.46991661
H      0.34952627    -3.82569793     2.08151928
H     -1.40084455    -3.83657902     1.81223447
H     -0.29548759    -3.69405641     0.44083153
H     -0.63670617    -1.58560285     2.66453783
H      0.48526178    -1.45273510     1.32091699
H     -1.48787032    -1.50461439    -0.29964755
H     -3.82517525    -1.12781536     0.67312261
H     -3.09735715    -1.25386713     2.34563255
H     -0.51662355     1.29300433     1.69465686
H     -1.99140933     2.99736281     2.77282405
H     -3.43892751     1.93370908     2.46194235
H     -2.44154329     0.10896043     3.84664859
H     -0.94243971     1.09324242     4.14068721
      20
Molecule      20018 -1833.18796499   CCC1NC1C1CN1
C     -0.02608582     1.27380590    -0.61867898
C      0.01022934    -0.00058635     0.23232417
C     -1.36114093    -0.61987176     0.38989589
N     -1.90171820    -1.38650712    -0.75130610
C     -1.62013025    -2.08151624     0.51558462
C     -0.53981576    -3.12509910     0.46805926
C     -0.69413423    -4.29507485    -0.43294751
N      0.30379490    -3.25229193    -0.72636398
H      0.97209258     1.70979182    -0.72149351
H     -0.40629397     1.05498902    -1.62137114
H     -0.67701098     2.03407268    -0.17178722
H      0.69566823    -0.72816809    -0.21064584
H      0.40239428     0.22861904     1.23186038
H     -2.07545066     0.02169527     0.90785637
H     -2.89704384    -1.22457318    -0.86795065
H     -2.47386515    -2.35824491     1.13434574
H     -0.00639789    -3.26477123     1.40683933
H     -0.28704015    -5.26185343    -0.15022428
H     -1.58666770    -4.33630232    -1.05265920
H     -0.09413546    -2.63279851    -1.43289847
      19
Molecule      20019 -1767.77637794   CCC1NC1C1CO1
C     -0.14039185     1.53252061    -0.09975358
C     -0.35760715     0.02038667    -0.22353074
C      0.56570434    -0.59967957    -1.24991209
N      1.94125102    -0.89724851    -0.82288609
C      1.05554000    -2.00744447    -1.21526275
C      0.69601459    -2.99220112    -0.15250832
C     -0.14623067    -4.15880276    -0.44665548
O      1.26568027    -4.29989743    -0.29466519
H      0.88999029     1.74746705     0.19971587
H     -0.32607223     2.03953403    -1.05347649
H     -0.81046977     1.97067212     0.64591359
H     -0.19232057    -0.45318250     0.74906109
H     -1.39740082    -0.18826088    -0.50670184
H      0.44500069    -0.18526351    -2.25217270
H      2.61125522    -0.69496472    -1.55904407
H      1.23336877    -2.48257729    -2.17929407
H      0.71646008    -2.60862141     0.86605672
H     -0.75327260    -4.60155055     0.34199049
H     -0.52457847    -4.30668603    -1.45801147
      20
Molecule      20020 -1894.14674485   CCC1OC1C1CC1
C      0.37864802     1.53109364     0.11884180
C     -0.33688128     0.20963872    -0.18875574
C      0.27372806    -0.49470768    -1.37654100
O      1.54843144    -1.12608171    -1.18406550
C      0.42492293    -1.95298050    -1.51729702
C     -0.01854513    -2.96389348    -0.51560474
C     -1.06071613    -3.98261340    -0.91810784
C      0.36708363    -4.41159000    -0.71348515
H      1.43471588     1.35165675     0.34113491
H      0.32779028     2.21726350    -0.73369754
H     -0.07192834     2.03334318     0.97993883
H     -0.30231373    -0.44101223     0.68992962
H     -1.39682741     0.39762493    -0.40470348
H      0.21674522     0.08019047    -2.30574615
H      0.45994473    -2.34344815    -2.53884883
H     -0.05016884    -2.61338584     0.50960174
H     -1.80174172    -4.26960446    -0.18079831
H     -1.43970224    -3.94473143    -1.93431663
H      0.95407726    -4.65928608    -1.59177807
H      0.61226338    -4.99701512     0.16526589
      19
Molecule      20021 -1770.17346411   CCC1OC1C1CN1
C      0.56692115     1.21750447     0.31753293
C     -0.24689294     0.00096554    -0.14160865
C      0.30552189    -0.60048260    -1.41150253
O      1.55753967    -1.31177394    -1.33405962
C      0.38243019    -2.04249724    -1.70163002
C     -0.05530386    -3.11477411    -0.74618969
C      0.89224831    -4.20386781    -0.39865102
N      0.52983713    -3.17996989     0.59832600
H      1.60454287     0.93444646     0.51862658
H      0.57757905     2.00109165    -0.44810089
H      0.14803662     1.64801848     1.23153773
H     -0.28297863    -0.75376063     0.64832446
H     -1.28506520     0.30010564    -0.33784135
H      0.26206491     0.06525291    -2.27725293
H      0.35404994    -2.33924701    -2.75271269
H     -1.11831744    -3.34639679    -0.78761319
H      0.52118057    -5.20339779    -0.19165873
H      1.88685961    -4.16279511    -0.83504702
H      1.28439034    -2.49531807     0.63043056
      18
Molecule      20022 -1705.30530026   CCC1OC1C1CO1
C      0.57163118     1.22435923     0.35523798
C     -0.17233773    -0.06377607    -0.01945699
C      0.28794439    -0.59972158    -1.35280854
O      1.55050668    -1.28996245    -1.39519994
C      0.37698576    -2.02394797    -1.72593338
C      0.01400058    -3.19331072    -0.86029354
C      1.05219967    -3.97757204    -0.17424134
O      0.18640345    -3.09947581     0.54900044
H      1.64740506     1.03911954     0.43123080
H      0.41878786     2.00889197    -0.39455850
H      0.22520392     1.61072730     1.31815363
H     -0.02433232    -0.82750541     0.74488517
H     -1.25070024     0.13335491    -0.08368983
H      0.16760253     0.10059659    -2.18459566
H      0.28028074    -2.26562003    -2.78879092
H     -0.89955252    -3.70406769    -1.17029559
H      0.89866852    -5.03946951     0.00895307
H      2.08472746    -3.64392785    -0.24618493
      21
Molecule      20023 -1950.40485127   CCN1CC1C1CC1
C     -0.14470909     1.61146831    -0.23939752
C      0.01468565     0.17440957     0.25148276
N     -1.26208495    -0.52816371     0.16755455
C     -1.54701663    -1.27579668    -1.05395403
C     -1.29637291    -1.99149107     0.23064040
C     -0.07675676    -2.83658643     0.42939383
C      0.25437252    -3.35858429     1.80923929
C     -0.24620539    -4.30325482     0.74835191
H      0.79687749     2.16133385    -0.14356505
H     -0.44339316     1.63234440    -1.29277988
H     -0.91449067     2.13042185     0.33846227
H      0.81592401    -0.32039484    -0.32265946
H      0.32861860     0.16998006     1.30207053
H     -2.55072401    -1.17781250    -1.46035647
H     -0.75971992    -1.33670652    -1.80650489
H     -2.16321400    -2.36274017     0.77955593
H      0.77061136    -2.59032209    -0.20174802
H      1.29711757    -3.41322622     2.10155350
H     -0.42160806    -3.10256239     2.61853678
H     -1.25779897    -4.68417634     0.84439887
H      0.45170634    -5.00659587     0.30828652
      20
Molecule      20024 -1825.24683266   CCN1CC1C1CN1
C     -0.21251987     1.73715364    -0.66541948
C      0.07192637     0.39558037     0.00542998
N     -1.17823891    -0.32960486     0.22134083
C     -1.60427443    -1.28146023    -0.79778361
C     -1.15301028    -1.75593062     0.54389098
C      0.11041939    -2.54366758     0.70251375
C      0.54092702    -2.96734169     2.06031889
N      0.02575751    -3.95973304     1.10190933
H      0.71208389     2.30762845    -0.79758363
H     -0.66444691     1.59112769    -1.65204258
H     -0.90643228     2.32803224    -0.06129163
H      0.79586262    -0.17069927    -0.60356311
H      0.53626691     0.55703279     0.98545781
H     -2.65815352    -1.26846824    -1.06415471
H     -0.92763210    -1.47031578    -1.63203031
H     -1.91730619    -2.03868658     1.27150636
H      0.87868255    -2.36239131    -0.04395155
H      1.59708295    -3.06292661     2.29573876
H     -0.08638942    -2.67732818     2.89990804
H     -0.93833209    -4.19265050     1.33213929
      19
Molecule      20025 -1762.50404338   CCN1CC1C1CO1
C      0.46030292     1.38933446     0.28976776
C     -0.19729903     0.05674049    -0.05906864
N      0.41992495    -0.50294248    -1.26458779
C      1.57652774    -1.37759036    -1.08164675
C      0.27484049    -1.93290277    -1.54252036
C     -0.52051212    -2.85610560    -0.66825955
C      0.01453332    -4.16025619    -0.24843639
O     -0.08339423    -3.07443884     0.67476940
H      1.52038003     1.25017078     0.52632312
H      0.39091755     2.08536245    -0.55101075
H     -0.02307171     1.84230777     1.16086872
H     -0.14208029    -0.62587910     0.80122172
H     -1.26022103     0.21502303    -0.27971503
H      2.39738211    -1.24056915    -1.78064444
H      1.86685487    -1.62603364    -0.06245584
H      0.14020722    -2.15139072    -2.60248243
H     -1.60434020    -2.76872030    -0.76423175
H     -0.66372088    -4.99131511    -0.06281838
H      1.02766660    -4.43482220    -0.53734657
      20
Molecule      20026 -1885.05036758   COC1CC1C1CC1
C     -0.49933834     0.97089942    -0.13167086
O      0.51483395     0.00721336     0.08076677
C      0.92803966    -0.60727374    -1.09948120
C      1.60896763    -1.93033321    -0.95467725
C      0.22523779    -1.86042649    -1.58120534
C     -0.95506606    -2.40797555    -0.84380275
C     -2.31508717    -2.45105946    -1.49979805
C     -1.55757911    -3.73172408    -1.24489401
H     -0.15432656     1.77574462    -0.79877092
H     -1.40275112     0.52190425    -0.56601487
H     -0.74277757     1.40158401     0.84256852
H      1.29989045     0.08873875    -1.85409924
H      2.46851624    -2.14949455    -1.57821419
H      1.66613181    -2.32612224     0.05392711
H      0.18166427    -1.99265969    -2.66026628
H     -0.94606872    -2.18925391     0.21927131
H     -3.18968462    -2.23827368    -0.89463673
H     -2.39302676    -2.10645145    -2.52615696
H     -1.12798160    -4.24304945    -2.10035842
H     -1.91327087    -4.39622649    -0.46496214
      18
Molecule      20027 -1697.42064378   COC1CC1C1CO1
C      0.04687271     1.30584769     0.01498264
O     -0.45280970     0.07990283    -0.48227501
C      0.44547015    -0.56946270    -1.32493024
C      1.53850512    -1.41570082    -0.72522854
C      0.34184720    -2.06504486    -1.40425003
C     -0.66764174    -2.78963424    -0.58000624
C     -1.68237716    -3.66102015    -1.18436040
O     -0.54039625    -4.21688118    -0.52974586
H      0.96375950     1.16144961     0.60384914
H      0.26623855     2.01172211    -0.80026291
H     -0.72865914     1.73358407     0.65431925
H      0.66735065    -0.02477506    -2.24446220
H      2.50580518    -1.46261578    -1.21265103
H      1.56856252    -1.47394477     0.35799829
H      0.51599799    -2.50959665    -2.37962448
H     -0.90188015    -2.32658740     0.37682330
H     -2.63610499    -3.81530896    -0.68100274
H     -1.70706747    -3.78533498    -2.26675512
      19
Molecule      20028 -1752.82094477   COC1CC1N1CC1
C     -0.32169590     1.17615921    -0.45665780
O     -0.56160521    -0.07503115    -1.07325870
C      0.61209101    -0.73672888    -1.42837550
C      1.35773830    -1.55718376    -0.39431944
C      0.62168640    -2.24575432    -1.51904984
N     -0.45708891    -3.15949254    -1.26223838
C     -1.57994944    -2.82451139    -0.39446933
C     -1.76473522    -2.92594041    -1.87081252
H      0.24902052     1.06481797     0.47593428
H      0.23364621     1.85082382    -1.12514882
H     -1.29516112     1.61905388    -0.23436693
H      1.20883564    -0.19684469    -2.16724822
H      2.44212081    -1.55954820    -0.37336352
H      0.88328242    -1.61975220     0.58005529
H      1.24503432    -2.62361954    -2.32613462
H     -1.90629170    -3.63424144     0.25379883
H     -1.63555972    -1.83017880     0.03330246
H     -1.91735145    -1.99083523    -2.40348433
H     -2.23997697    -3.79784470    -2.31302048
      20
Molecule      20029 -1888.47594178   OCC1CC1C1CC1
O     -0.12591585     1.40702064    -0.50786397
C      0.00070053     0.12301930     0.09326818
C     -1.35457114    -0.53127697     0.07792220
C     -1.83968735    -1.26524800    -1.14875239
C     -1.53051129    -2.03575242     0.11239321
C     -0.38536121    -2.99899518     0.17987604
C     -0.04910434    -3.69333493     1.47840332
C     -0.65677972    -4.47551517     0.34017075
H      0.71858664     1.85923651    -0.42112808
H      0.72960698    -0.49562447    -0.45217245
H      0.36173847     0.21001939     1.13094635
H     -2.10297508     0.04244939     0.61805064
H     -2.87246882    -1.14673114    -1.45709451
H     -1.13984007    -1.36204965    -1.97348941
H     -2.39597489    -2.37094391     0.68053804
H      0.46071141    -2.75095822    -0.45419789
H      0.99422448    -3.86115806     1.72252108
H     -0.67640204    -3.48187217     2.33832658
H     -1.69119525    -4.78965496     0.43580818
H     -0.02961429    -5.17807042    -0.19757343
      18
Molecule      20030 -1703.21443871   OCC1CC1C1CO1
O      0.15041655     1.21167831    -0.56251089
C      0.07649519    -0.03896857     0.11138036
C     -1.34289517    -0.55720249     0.17702777
C     -1.91523204    -1.36723545    -0.96784349
C     -1.67330927    -2.02179307     0.36717672
C     -0.61601385    -3.07225331     0.52331343
C     -0.57563856    -4.26861354    -0.33076638
O      0.35845852    -3.20131571    -0.51453416
H     -0.19454967     1.07482769    -1.45112335
H      0.73413290    -0.78591219    -0.35240608
H      0.45739950     0.15500041     1.12034789
H     -2.02894128     0.13956644     0.65201195
H     -2.93611873    -1.18645569    -1.28464389
H     -1.23022011    -1.64656495    -1.76255915
H     -2.54812217    -2.22236850     0.98151255
H     -0.19572130    -3.16407907     1.52666437
H     -0.15123728    -5.19634917     0.04951686
H     -1.31437977    -4.37867713    -1.12294779
      19
Molecule      20031 -1760.98233292   OCC1CC1N1CC1
O     -0.04630355     1.31018803    -0.57405448
C     -0.00992821     0.06497794     0.11694966
C     -1.39717550    -0.51870771     0.09156012
C     -1.87242359    -1.27522890    -1.12787402
C     -1.61626003    -2.01089754     0.15953365
N     -0.47056617    -2.87873358     0.21979083
C     -0.28364112    -3.62609815     1.46019302
C     -0.74488185    -4.31246006     0.22145827
H      0.83521622     1.69287098    -0.53554797
H      0.69118142    -0.63915915    -0.34977330
H      0.31324402     0.20759353     1.16139942
H     -2.13892683     0.09083780     0.60008091
H     -2.89566753    -1.14684153    -1.46201752
H     -1.14824525    -1.42496188    -1.92108119
H     -2.49389265    -2.34483819     0.72155053
H      0.74244690    -3.72985143     1.80149614
H     -1.01609924    -3.48554684     2.25344394
H     -1.78580482    -4.62960452     0.18702282
H     -0.06189542    -4.92594527    -0.35919094
      19
Molecule      20032 -1761.24337686   OCC1CN1C1CC1
O      0.09883580     1.43475626     0.22160466
C      0.03290068     0.01478660     0.21735883
C     -1.38557119    -0.46426714    -0.01691911
C     -2.54599011     0.46987566     0.03540802
N     -2.15459809    -0.16063768    -1.22377886
C     -1.57322713     0.66194069    -2.25202195
C     -1.19227398    -0.03464585    -3.53248944
C     -2.40339866     0.86682396    -3.48985972
H      1.02598834     1.69026997     0.22376955
H      0.69017499    -0.40607461    -0.56014217
H      0.36961534    -0.39333279     1.18381237
H     -1.52773541    -1.48730791     0.33059034
H     -3.49607186     0.14773261     0.45448951
H     -2.31064049     1.52202594     0.17051821
H     -0.94497371     1.48889434    -1.92743104
H     -0.30775722     0.30403309    -4.06088197
H     -1.37146848    -1.10266459    -3.57693050
H     -3.37705083     0.39118151    -3.50518447
H     -2.35458374     1.82912322    -3.98726580
      19
Molecule      20033 -1767.71488201   OCC1NC1C1CC1
O     -0.02639373     1.33686071    -0.62995140
C      0.02441289     0.22573722     0.24941877
C     -1.30756175    -0.48786994     0.29002320
N     -1.68260340    -1.14180108    -0.98238905
C     -1.48039734    -1.96638118     0.22316964
C     -0.36779418    -2.96397460     0.20577753
C     -0.11234044    -3.81536004     1.42601861
C     -0.69362563    -4.43849279     0.18297199
H     -0.34106625     0.98376870    -1.47113821
H      0.82276624    -0.47217787    -0.03882659
H      0.27367248     0.62246674     1.23926953
H     -2.09157935     0.06761543     0.80288936
H     -2.67261585    -1.01887599    -1.17374402
H     -2.38105996    -2.34075482     0.71220495
H      0.50005734    -2.66190319    -0.36947476
H      0.91510362    -4.04063546     1.68876346
H     -0.76808791    -3.68311865     2.28067633
H     -1.74038237    -4.72508839     0.20130596
H     -0.06609909    -5.09234288    -0.41198037
      18
Molecule      20034 -1644.57116879   OCC1NC1C1CN1
O      0.05746517     1.07929731    -0.80591274
C      0.08128975     0.00070615     0.11641062
C     -1.30284229    -0.57318185     0.31372129
N     -1.83392777    -1.35559465    -0.82493412
C     -1.60185329    -2.02416107     0.46572994
C     -0.55548831    -3.10284237     0.48068737
C     -0.73012349    -4.30040006    -0.37909015
N      0.31161891    -3.30509881    -0.68597116
H     -0.29194779     0.72085352    -1.62976191
H      0.78037097    -0.78544273    -0.19638021
H      0.44841350     0.41513542     1.06143257
H     -2.00084399     0.11454987     0.78868138
H     -2.82177340    -1.16971046    -0.96709878
H     -2.47998520    -2.25523437     1.06851780
H     -0.05031903    -3.22476561     1.43720692
H     -0.36510818    -5.26886393    -0.04926440
H     -1.60785530    -4.33439424    -1.01994266
H     -0.04359690    -2.70286768    -1.42855671
      17
Molecule      20035 -1579.30202639   OCC1NC1C1CO1
O     -0.01056649     1.09505704    -0.89302001
C      0.07628685     0.00941391     0.02095188
C     -1.29828943    -0.55480501     0.29649643
N     -1.85952017    -1.40257301    -0.77666136
C     -1.60700048    -1.99319455     0.54215377
C     -0.60586220    -3.10671316     0.64380101
C     -0.43867203    -4.09209125    -0.43485708
O      0.54309485    -3.08114376    -0.19539575
H     -0.34776434     0.72384946    -1.71607638
H      0.73698560    -0.78050781    -0.34846924
H      0.50456768     0.41992614     0.94175167
H     -1.98041874     0.16137322     0.75371816
H     -2.85161044    -1.22268893    -0.89989376
H     -2.47118039    -2.17735041     1.18181305
H     -0.40167990    -3.42625892     1.66750241
H     -0.12748603    -5.10878264    -0.20084105
H     -1.01379062    -3.96041000    -1.34856206
      18
Molecule      20036 -1705.18105339   OCC1OC1C1CC1
O     -0.09328445     1.36861579    -0.65430972
C      0.03932000     0.23881786     0.19277473
C     -1.27907021    -0.47938244     0.33565220
O     -1.72512140    -1.17721025    -0.84233330
C     -1.45081097    -1.94229045     0.33936595
C     -0.35071166    -2.94660674     0.28529761
C     -0.18426492    -3.90725052     1.44109453
C     -0.70347400    -4.40711951     0.12072721
H     -0.45320215     1.04475725    -1.48810239
H      0.81466988    -0.44674336    -0.17513637
H      0.36387533     0.62031584     1.16714789
H     -2.06027897     0.12339842     0.80333998
H     -2.35377542    -2.31625623     0.83026176
H      0.55572053    -2.61491431    -0.20754879
H      0.82385479    -4.17135152     1.73907026
H     -0.88417994    -3.83176328     2.26692986
H     -1.75515422    -4.66539915     0.05292331
H     -0.05425307    -5.01902764    -0.49481272
      17
Molecule      20037 -1580.68631228   OCC1OC1C1CN1
O      0.02801242     1.10993163    -0.77057577
C      0.07973751     0.00001799     0.11189454
C     -1.29404963    -0.58498510     0.32664112
O     -1.84077718    -1.35550787    -0.76731750
C     -1.58362972    -2.02131253     0.47318775
C     -0.54216930    -3.10314805     0.44937333
C     -0.72201257    -4.25965044    -0.46383035
N      0.33007243    -3.25896840    -0.72011459
H     -0.32904163     0.78954333    -1.60621548
H      0.77896443    -0.77028304    -0.23646812
H      0.45800681     0.38712393     1.06463077
H     -2.01453178     0.11864708     0.74638837
H     -2.48626607    -2.27999350     1.03102832
H     -0.04915751    -3.26930606     1.40555627
H     -0.36512342    -5.24339600    -0.17369327
H     -1.59581565    -4.25881344    -1.11031084
H     -0.01119873    -2.62456118    -1.44091029
      16
Molecule      20038 -1516.26870023   OCC1OC1C1CO1
O      0.06681567     1.11512426    -0.75150910
C      0.12868969    -0.07166755     0.02801715
C     -1.26025491    -0.58978737     0.30934745
O     -1.89190998    -1.33582851    -0.75201829
C     -1.63314778    -2.00675354     0.47539604
C     -0.69987001    -3.18031258     0.45384223
C     -0.57618682    -4.02530628    -0.74336729
O      0.46614947    -3.12465866    -0.35895197
H     -0.30351550     0.86962578    -1.60624461
H      0.72938264    -0.85034102    -0.45054713
H      0.61053591     0.21047631     0.97087827
H     -1.92243742     0.15239804     0.75975671
H     -2.52590378    -2.21068966     1.07357343
H     -0.54912467    -3.64060433     1.43186446
H     -0.34077561    -5.08274721    -0.63956781
H     -1.12189994    -3.73755463    -1.63889214
      20
Molecule      20039 -1968.63776640   C1CC1C1=CCCC1
C     -0.13652362     1.44523681    -0.14883722
C      1.27653586     0.98050786     0.05086344
C      0.14304085    -0.03149263     0.06848022
C     -0.26554725    -0.72477258     1.30540706
C     -0.64662816    -2.00403997     1.39361000
C     -1.05576102    -2.40132015     2.79006593
C     -0.53216966    -1.22189121     3.64737753
C     -0.36850818    -0.04153727     2.65865196
H     -0.60821858     1.99394426     0.65851923
H     -0.44764325     1.75794630    -1.13936658
H      1.94440725     0.96487615    -0.80322280
H      1.76353049     1.21701198     0.99007535
H      0.07183376    -0.64988720    -0.82165153
H     -0.70340814    -2.68519688     0.55053168
H     -2.14865965    -2.50521691     2.86387228
H     -0.63786944    -3.36453685     3.10554842
H     -1.18555347    -0.98115460     4.48999753
H      0.44687136    -1.48321059     4.06182318
H      0.49940386     0.58305773     2.89927829
H     -1.24141934     0.62681400     2.67887717
      18
Molecule      20040 -1776.93362362   C1CC1C1=CCOC1
C     -0.16150892     1.44915978    -0.13412045
C      1.25274121     0.98845302     0.06377330
C      0.12419115    -0.02938734     0.07103333
C     -0.27734738    -0.73363675     1.30060795
C     -0.70295455    -1.99232792     1.41187904
C     -1.01026682    -2.32028061     2.84218861
O     -0.72212639    -1.12642485     3.56731283
C     -0.26819168    -0.11288824     2.67994776
H     -0.63960590     1.99208486     0.67314631
H     -0.47263497     1.76268303    -1.12423386
H      1.92191662     0.98268643    -0.78923648
H      1.73787750     1.21775932     1.00563092
H      0.04997853    -0.64129767    -0.82267076
H     -0.82095565    -2.70222915     0.60251080
H     -2.06407303    -2.60416188     2.99717666
H     -0.39551738    -3.14857672     3.23087263
H      0.73759183     0.22142136     2.98188151
H     -0.93151065     0.76454676     2.74828623
      17
Molecule      20041 -1676.63564764   C1CC1C1=NCCO1
C      0.12648515     1.55542629     0.03055192
C      1.29653601     0.63672762    -0.11891014
C     -0.09293271     0.05392482     0.06310189
C     -0.43041257    -0.58460712     1.34729086
N     -0.01343913    -0.24438805     2.49980915
C     -0.62146914    -1.17259248     3.46070871
C     -1.48522330    -2.12579121     2.59169090
O     -1.28071802    -1.64631026     1.24524963
H      0.01123293     2.07158360     0.97610530
H     -0.23417776     2.08952293    -0.84120655
H      1.75491064     0.52781911    -1.09529574
H      1.96679287     0.53609285     0.72631357
H     -0.56495230    -0.40737727    -0.79516214
H      0.15713621    -1.70655175     4.01672813
H     -1.21970471    -0.62084039     4.19431527
H     -1.16542769    -3.17093666     2.63650927
H     -2.55475436    -2.07525308     2.81566062
      16
Molecule      20042 -1549.75009546   C1CN1C1=NCCO1
C     -0.16578355     1.23419615    -0.18928172
C      1.13967354     0.51052106    -0.13110571
N      0.01237236     0.06072974     0.66597852
C     -0.60797292    -1.12908654     0.33810927
N     -0.04764901    -2.19086252    -0.08693496
C     -1.10451532    -3.20586379    -0.15567849
C     -2.40813354    -2.44463820     0.21174971
O     -1.94826077    -1.12617801     0.57599598
H     -0.30165944     2.17320580     0.33776205
H     -0.76713159     1.11490007    -1.08629937
H      1.41742221    -0.10801522    -0.97897291
H      1.96596161     0.92750360     0.43596158
H     -1.14975810    -3.64571185    -1.15763067
H     -0.89140531    -4.02201295     0.54492196
H     -3.10374752    -2.34641083    -0.62779127
H     -2.94311659    -2.86916139     1.06511622
      19
Molecule      20043 -1843.89013898   C1NC1C1=CCCC1
C      0.26513829     1.52928231     0.08444619
N      1.26978839     0.49364845    -0.17664638
C     -0.13946474     0.09167252     0.05591949
C     -0.43262317    -0.68800094     1.27349637
C     -1.36654473    -1.63731587     1.38661638
C     -1.44487628    -2.20853830     2.78131101
C     -0.13839199    -1.69077862     3.43634597
C      0.28559367    -0.46491732     2.58971212
H      0.37671143     2.04070575     1.03606098
H     -0.07067613     2.16345574    -0.73224616
H      1.47787362     0.44855234    -1.17045408
H     -0.71131876    -0.21356418    -0.81853863
H     -2.02973863    -1.94818419     0.58541755
H     -2.33916980    -1.83846096     3.30451536
H     -1.51630485    -3.30225193     2.79458275
H     -0.25784384    -1.45390329     4.49667073
H      0.63284129    -2.46417308     3.36252858
H      1.36873933    -0.38384100     2.46021412
H     -0.04591724     0.47718992     3.05023069
      17
Molecule      20044 -1651.96950543   C1NC1C1=CCOC1
C      0.18354592     1.54554920     0.07358926
N      1.26087790     0.56858583    -0.10394511
C     -0.12953221     0.08346615     0.05429612
C     -0.43396923    -0.68725122     1.27206599
C     -1.37430002    -1.61637857     1.43511241
C     -1.33889395    -2.14858412     2.83783013
O     -0.29358250    -1.42782716     3.48397564
C      0.32742188    -0.53197116     2.56632875
H      0.20491535     2.08428189     1.01620163
H     -0.14470389     2.13687389    -0.77749381
H      1.53791489     0.51729850    -1.08026548
H     -0.63845882    -0.27065571    -0.83985501
H     -2.07439387    -1.96416777     0.68530359
H     -2.28742625    -1.99180576     3.37669667
H     -1.12777682    -3.23040218     2.87069124
H      1.39064053    -0.78160577     2.44139984
H      0.28189732     0.49353969     2.96502276
      16
Molecule      20045 -1547.94977079   C1NC1C1=NCCO1
C     -0.33471175     1.20336528    -0.39215777
N      0.84531956     1.38471417     0.46133367
C      0.34575906     0.01612019     0.17773991
C     -0.23500959    -0.71044318     1.32995895
N     -1.28438267    -0.39889218     1.97186866
C     -1.42018892    -1.38443714     3.05335494
C     -0.24812104    -2.37690076     2.82993905
O      0.46933560    -1.81493033     1.70830776
H     -1.26847604     1.52014211     0.05980742
H     -0.24686963     1.36986488    -1.46242458
H      1.66749871     1.55631272    -0.11302676
H      0.94022094    -0.61001672    -0.48052616
H     -1.36216336    -0.88076838     4.02454371
H     -2.39933841    -1.87126244     2.99882230
H      0.43970298    -2.44500833     3.67680872
H     -0.57541812    -3.38488287     2.55779586
      18
Molecule      20046 -1780.84300761   C1OC1C1=CCCC1
C      0.27865741     1.45025322     0.02567074
O      1.16530061     0.37975781    -0.27680561
C     -0.20733815     0.05685424     0.02323012
C     -0.46388212    -0.70458054     1.25850794
C     -1.38177296    -1.66543513     1.40000970
C     -1.42325131    -2.21889155     2.80294572
C     -0.10799209    -1.68021181     3.42263566
C      0.28123945    -0.45682622     2.55552103
H      0.46020419     1.95630215     0.97234781
H      0.02369253     2.10333630    -0.80849805
H     -0.77865230    -0.26667435    -0.84719981
H     -2.05376047    -1.99668314     0.61475551
H     -2.31003908    -1.85055970     3.33940160
H     -1.48437493    -3.31271571     2.82952116
H     -0.20575373    -1.43436594     4.48292706
H      0.67029420    -2.44504952     3.33755732
H      1.36059921    -0.36482133     2.40189881
H     -0.05214448     0.48505982     3.01456646
      16
Molecule      20047 -1588.34130030   C1OC1C1=CCOC1
C      0.21874807     1.47692190     0.02965717
O      1.16333889     0.44369339    -0.22415898
C     -0.20169158     0.06148294     0.02558236
C     -0.46395127    -0.69759555     1.25898962
C     -1.37437732    -1.65225534     1.44190501
C     -1.30768581    -2.16491973     2.85021234
O     -0.25269557    -1.43112931     3.46527417
C      0.31007320    -0.50543524     2.54125744
H      0.34008638     2.00422339     0.97409935
H     -0.03534404     2.10483930    -0.82358327
H     -0.72905849    -0.29581494    -0.85872915
H     -2.07265403    -2.02684422     0.70358335
H     -2.24826211    -2.00620087     3.40248636
H     -1.08869968    -3.24393998     2.89357597
H      1.38214815    -0.70586577     2.40428459
H      0.21904352     0.51795268     2.93915811
      16
Molecule      20048 -1549.03222463   C1OC1C1=NCCN1
C      0.77043121     1.00188784    -0.05331245
O      0.13347759    -0.01284302    -0.82627332
C     -0.57213373     0.50897445     0.30392687
C     -0.76536092    -0.42090055     1.44599551
N     -1.48373909    -0.13806361     2.46732628
C     -1.39554965    -1.31449422     3.35506391
C     -0.25119278    -2.20010510     2.78088653
N     -0.16338701    -1.66243147     1.42250666
H      1.63284205     0.67953776     0.52797470
H      0.86740232     1.97226152    -0.53677985
H     -1.42956686     1.13789594     0.07748656
H     -1.21217736    -1.00820877     4.38858377
H     -2.35518743    -1.84806332     3.33988111
H      0.68890274    -2.06074367     3.33463651
H     -0.49154945    -3.26668522     2.77817578
H      0.62750028    -1.82977490     0.82154214
      15
Molecule      20049 -1483.43865983   C1OC1C1=NCCO1
C      0.05003099     1.51224922    -0.01831330
O      1.22379712     0.71202633     0.05752790
C     -0.04370849     0.04761291     0.06791049
C     -0.43247075    -0.60685447     1.34393437
N     -0.43433089    -0.07450221     2.49538905
C     -0.84872922    -1.12460251     3.43674551
C     -1.15388404    -2.35603078     2.54231767
O     -0.80794532    -1.90832157     1.21076985
H     -0.17367021     2.09322511     0.87311666
H     -0.13023064     1.99713366    -0.97669555
H     -0.26282194    -0.53694733    -0.82242818
H     -0.04466894    -1.31699696     4.15533643
H     -1.72191167    -0.79383497     4.00816376
H     -0.54536316    -3.23329164     2.77550217
H     -2.20878340    -2.64540618     2.54217677
      20
Molecule      20050 -1964.40835258   C1CC1C1CC=CC1
C     -0.20465062     1.18912734    -0.36695454
C      1.23964050     0.88576690    -0.04055537
C      0.18633693    -0.17754601     0.13235668
C     -0.22417178    -0.64256512     1.51652276
C     -1.64509040    -1.28331233     1.49948809
C     -1.36448414    -2.76662713     1.50458466
C     -0.09185647    -3.03391877     1.79220404
C      0.71100758    -1.77816654     2.03197704
H     -0.74818510     1.83959566     0.31122869
H     -0.48488239     1.30443923    -1.40830021
H      1.94514387     0.79406150    -0.85914119
H      1.65831266     1.33410519     0.85508797
H      0.18755009    -0.97201628    -0.61132350
H     -0.19474960     0.22123340     2.18910278
H     -2.23184948    -0.99742065     2.38390152
H     -2.22563587    -0.95630972     0.62880000
H     -2.13515418    -3.50805429     1.32289552
H      0.33545445    -4.02696034     1.88126297
H      1.67540974    -1.77565177     1.51045551
H      0.94040193    -1.66368890     3.10084582
      17
Molecule      20051 -1671.66702767   C1CC1C1CN=CO1
C     -0.13727592     1.33573590    -0.23319919
C      1.28021388     0.96331885     0.11599475
C      0.20959444    -0.09608929     0.10270256
C     -0.29205597    -0.68724600     1.38921052
C     -1.65245959    -1.43593295     1.28905014
N     -1.36572204    -2.82858484     1.67433372
C     -0.12873071    -2.85664797     1.94509054
O      0.62020404    -1.73489688     1.84634385
H     -0.70673655     1.90492106     0.49453003
H     -0.37410959     1.57453102    -1.26350773
H      2.02063163     0.94867732    -0.67549879
H      1.66669651     1.27817014     1.07957124
H      0.22715120    -0.79936036    -0.72589168
H     -0.30023984     0.07999501     2.17130068
H     -2.41134787    -1.01482023     1.95583857
H     -2.05964922    -1.40554955     0.27226161
H      0.42307730    -3.73471273     2.26352199
      19
Molecule      20052 -1836.72021579   C1CN1C1CC=CC1
C      1.34161676     0.06406270    -0.33250201
C      0.62834156    -1.10410265    -0.91791246
N     -0.06912488    -0.16893459    -0.04144416
C     -0.38646422    -0.64637158     1.29791344
C     -0.55229268     0.51741129     2.31049827
C     -1.69035202     0.05223865     3.18615107
C     -2.32858115    -0.99301326     2.66233437
C     -1.73288399    -1.41609060     1.34154595
H      2.06716279    -0.14207243     0.45332388
H      1.56358920     0.93851909    -0.93738378
H      0.31876597    -1.10018816    -1.95905371
H      0.87962427    -2.08696052    -0.52132921
H      0.40590189    -1.31882633     1.67433533
H      0.36908181     0.72225180     2.86735802
H     -0.81275430     1.44224379     1.77774914
H     -1.95889943     0.55270412     4.11010028
H     -3.19835185    -1.47719445     3.09283770
H     -2.36844364    -1.10557376     0.50093872
H     -1.59845409    -2.50005976     1.25253482
      16
Molecule      20053 -1545.57150991   C1NC1C1CN=CO1
C      1.06182988     0.98216057     0.26468430
N      0.59983603     0.16833709    -0.87257572
C     -0.25951283     0.30922822     0.31055179
C     -0.51940580    -0.94787039     1.11550980
C      0.67893786    -1.91541766     1.28042136
N      1.07524956    -1.79359141     2.69608436
C      0.19717102    -1.05635889     3.23260031
O     -0.81880404    -0.55306179     2.48862564
H      1.90687095     0.57016900     0.80832174
H      1.07237888     2.06407670     0.16673009
H      0.26668415     0.76246413    -1.62605138
H     -1.13021191     0.95696980     0.22891958
H     -1.41177426    -1.44913693     0.73060119
H      0.40023477    -2.95310162     1.07001514
H      1.50655554    -1.66461540     0.61297629
H      0.16479983    -0.77400629     4.27929807
      18
Molecule      20054 -1776.97378423   C1OC1C1CC=CC1
C      0.09408830     1.39349903    -0.17334189
O      0.97952122     0.29827012    -0.42231708
C     -0.32633206     0.01128687     0.08326307
C     -0.40610689    -0.57033679     1.47644743
C     -1.87697834    -0.54800369     1.98929275
C     -2.33800672    -1.97394589     1.80361465
C     -1.32894622    -2.79569816     1.52129093
C     -0.00374560    -2.07547891     1.46777436
H      0.36924623     2.03350172     0.66462779
H     -0.26109377     1.91921648    -1.05880905
H     -0.98679865    -0.46175302    -0.64771696
H      0.25778991     0.01180113     2.12108713
H     -1.93272220    -0.24982025     3.04489295
H     -2.49181496     0.17471223     1.43775272
H     -3.37424337    -2.27049584     1.92372996
H     -1.41669150    -3.86664342     1.37414560
H      0.59446770    -2.32925481     0.58503190
H      0.61591655    -2.33169208     2.33775125
      15
Molecule      20055 -1482.30475022   C1OC1C1CN=CO1
C      0.33652799     1.47708437     0.28983184
O      1.26342023     0.41719964     0.02219798
C     -0.12117997     0.09648331     0.10483013
C     -0.53317883    -0.79798300     1.25124501
C      0.13961344    -2.20423796     1.22205175
N      0.92727210    -2.27667502     2.46308138
C      0.73631680    -1.17722947     3.05608759
O     -0.08627236    -0.24286371     2.51165392
H      0.38400292     1.88565509     1.29523532
H      0.20787360     2.19730268    -0.51649665
H     -0.58290610    -0.17733319    -0.84645452
H     -1.62653876    -0.85658273     1.28549119
H     -0.59139014    -3.01778756     1.19619843
H      0.80241540    -2.31917630     0.35862425
H      1.17188760    -0.88539795     4.00495321
      20
Molecule      20056 -1964.71583222   C1CC1C1CCC=C1
C     -0.18770577     1.42464569    -0.16295399
C      1.25680079     1.06602950     0.08795921
C      0.20969452    -0.01781543     0.02802434
C     -0.19753373    -0.77174498     1.27802544
C     -1.61445731    -1.40942672     1.19773729
C     -1.51755385    -2.76023084     1.95058047
C     -0.03197232    -3.03712095     1.95532319
C      0.67694869    -1.96757869     1.60077028
H     -0.73450023     1.90866228     0.64013575
H     -0.47180640     1.75817877    -1.15486088
H      1.96013734     1.15370070    -0.73276564
H      1.67670296     1.31221871     1.05820156
H      0.21536623    -0.63149149    -0.87033022
H     -0.15256093    -0.06006221     2.11865854
H     -2.39415521    -0.75350367     1.59295996
H     -1.85485410    -1.59639728     0.14526712
H     -1.89847618    -2.68373032     2.97924161
H     -2.10099434    -3.55363733     1.46941260
H      0.38429506    -3.99217922     2.25795299
H      1.75979023    -1.91203466     1.56341798
      17
Molecule      20057 -1669.96898704   C1CC1C1COC=N1
C     -0.16910686     1.35107677    -0.20025593
C      1.26500390     0.98494568     0.08981758
C      0.20974177    -0.08568899     0.07363337
C     -0.22511899    -0.74548838     1.36152449
C     -1.63655331    -1.39846825     1.28723164
O     -1.41193950    -2.78406478     1.64389831
C     -0.07665592    -2.88532390     1.84738320
N      0.66770296    -1.86799655     1.73307420
H     -0.72041343     1.88682434     0.56618486
H     -0.43947827     1.62794715    -1.21301090
H      1.97973485     1.01157585    -0.72467156
H      1.67921781     1.26782209     1.05168458
H      0.21500286    -0.75807074    -0.78077111
H     -0.18296288     0.00229167     2.16356310
H     -2.35504080    -0.97729897     1.99436370
H     -2.06562433    -1.36878054     0.28109668
H      0.25731048    -3.88422110     2.10707394
      18
Molecule      20058 -1775.81728428   C1CC1C1OCC=C1
C     -0.29279146     1.35788531    -0.11033845
C      1.14293341     1.02604993     0.22117205
C      0.13982972    -0.07730447     0.01471040
C     -0.32051541    -0.92982641     1.18776108
O     -0.33092216    -0.16818744     2.40063345
C     -1.59423620    -0.27765967     3.05263992
C     -2.45203201    -1.07463605     2.11061517
C     -1.73077153    -1.45020912     1.06226552
H     -0.90026094     1.76435772     0.69005068
H     -0.52562730     1.74317320    -1.09685261
H      1.90178571     1.18060067    -0.53806424
H      1.46689252     1.21224217     1.23822213
H      0.22624932    -0.64576381    -0.90813987
H      0.39252867    -1.76571754     1.30264349
H     -1.47276889    -0.77678615     4.02808142
H     -1.99601802     0.72711167     3.25210651
H     -3.49458376    -1.29558442     2.30156208
H     -2.06275151    -2.04164320     0.21844696
      19
Molecule      20059 -1836.38512573   C1CN1C1CCC=C1
C     -0.15654946     1.34673544    -0.18277654
C      1.27178687     0.98187394     0.01825750
N      0.23130847    -0.04157954     0.05166782
C     -0.09753154    -0.58670082     1.37076602
C     -1.51778126    -1.20607460     1.39334022
C     -1.40234674    -2.49829801     2.24055033
C      0.08097107    -2.78181595     2.22254701
C      0.78386362    -1.75544338     1.75029382
H     -0.64900341     1.88333080     0.62725316
H     -0.53734199     1.57157207    -1.17475080
H      1.95599835     0.93426254    -0.82401362
H      1.73001644     1.27873455     0.96091091
H     -0.00684139     0.20784108     2.13957960
H     -2.27642506    -0.51469776     1.76829114
H     -1.77704405    -1.45971184     0.36127392
H     -1.75536988    -2.34504808     3.27008505
H     -1.99911498    -3.32312692     1.83464689
H      0.50272471    -3.71126055     2.59028882
H      1.86389548    -1.71012291     1.66547479
      16
Molecule      20060 -1544.96847331   C1NC1C1COC=N1
C      1.04217312     0.95800108     0.19611695
N      0.46532503     0.17908412    -0.91531128
C     -0.29040912     0.32590894     0.33543490
C     -0.53233564    -0.93603427     1.15000346
C      0.62591980    -1.96264088     1.13486687
O      1.15546746    -1.91094670     2.48571466
C      0.28645383    -1.13586887     3.17412611
N     -0.68454512    -0.57941338     2.57990994
H      1.91540492     0.51003035     0.66313228
H      1.08583078     2.04030489     0.11306087
H      0.09822305     0.79776864    -1.63243568
H     -1.14258261     1.00201851     0.33953408
H     -1.46283259    -1.39266996     0.79617736
H      0.28086188    -2.98310316     0.94798033
H      1.41999697    -1.72039895     0.42799868
H      0.50798065    -1.04933166     4.23253617
      17
Molecule      20061 -1651.13303531   C1NC1C1OCC=C1
C      0.17991572     1.57110588     0.07364831
N      1.17438908     0.52890230    -0.23738157
C     -0.20885188     0.14155304     0.08337238
C     -0.37848373    -0.62503693     1.37957598
O     -1.73289541    -0.52025334     1.83287977
C     -2.29204148    -1.81483402     2.03924655
C     -1.22035809    -2.77810243     1.61176489
C     -0.13503334    -2.10586349     1.24865763
H      0.34399924     2.08976814     1.01442763
H     -0.19279680     2.19858202    -0.73124244
H      1.32754688     0.48042632    -1.24055207
H     -0.84683600    -0.20868669    -0.72615043
H      0.29908960    -0.17425758     2.12335657
H     -2.56822557    -1.94307610     3.09864401
H     -3.21742316    -1.91832588     1.45157227
H     -1.35021408    -3.85297313     1.62490770
H      0.80742779    -2.50885339     0.90219955
      18
Molecule      20062 -1775.73382552   C1OC1C1CCC=C1
C      0.20716185     1.44502426    -0.06333510
O      1.06382613     0.34754741    -0.38655492
C     -0.27683897     0.06122704     0.01871268
C     -0.46815506    -0.71487910     1.30599820
C     -0.07508839    -2.21372127     1.14740603
C      0.51556476    -2.63991007     2.51381751
C      0.88896151    -1.32042939     3.14497173
C      0.36693580    -0.28382141     2.49414052
H      0.46976234     1.98864368     0.84193349
H     -0.09083535     2.07054629    -0.90428841
H     -0.91186888    -0.28442710    -0.80098021
H     -1.53705295    -0.62847317     1.56201198
H     -0.91350415    -2.83816169     0.82864971
H      0.70259270    -2.28497953     0.38050645
H     -0.22406597    -3.16697168     3.13354292
H      1.36707853    -3.32137033     2.40820642
H      1.48092416    -1.25195107     4.05128296
H      0.46495434     0.75217347     2.79726193
      15
Molecule      20063 -1481.76571959   C1OC1C1COC=N1
C      0.30394374     1.45850017     0.21388638
O      1.18983106     0.37741457    -0.10661458
C     -0.19240963     0.08530669     0.08632929
C     -0.52952736    -0.78383844     1.28451237
C      0.12758008    -2.19394212     1.19207925
O      0.98139285    -2.26004843     2.36001770
C      0.79648765    -1.08954392     3.00491259
N     -0.00534395    -0.22358982     2.54387367
H      0.42960368     1.87542749     1.20874960
H      0.12940498     2.16867226    -0.59287163
H     -0.72159983    -0.19167749    -0.82816746
H     -1.62179084    -0.85458281     1.35117992
H     -0.58956254    -3.01623692     1.24934279
H      0.75643528    -2.31436665     0.30687408
H      1.37200052    -0.98736466     3.91838564
      16
Molecule      20064 -1587.42576398   C1OC1C1OCC=C1
C      0.16339926     1.47064584    -0.04341416
O      1.04665230     0.39169568    -0.36366713
C     -0.29048298     0.07915997     0.02986940
C     -0.42663834    -0.64153669     1.35813295
O     -1.78004726    -0.55046928     1.80912606
C     -2.31425402    -1.85179889     2.05050937
C     -1.21931471    -2.80275325     1.65784004
C     -0.14797037    -2.11978783     1.27368562
H      0.39516767     2.00634656     0.87624140
H     -0.13678520     2.09327375    -0.88438949
H     -0.92662063    -0.30965923    -0.76631278
H      0.24431396    -0.14553030     2.07913515
H     -2.59464742    -1.95204097     3.11122146
H     -3.23208325    -1.99099919     1.45919349
H     -1.32478741    -3.87917733     1.70538270
H      0.80248862    -2.51333456     0.93857647
      22
Molecule      20065 -2096.88062157   C1CC1C1CCCC1
C     -0.19422553     1.46152670    -0.05627879
C      1.25064184     1.08431297     0.16245062
C      0.20223036     0.00826602     0.02542276
C     -0.19827676    -0.83924873     1.20947756
C     -1.60010071    -1.47125737     1.10595429
C     -1.61426168    -2.57647390     2.18528412
C     -0.12088726    -2.96671916     2.41098947
C      0.69583084    -2.07064039     1.45350117
H     -0.73838892     1.88469983     0.78215395
H     -0.48114925     1.86861394    -1.01963098
H      1.95180547     1.23343975    -0.65132046
H      1.67381064     1.25494216     1.14732246
H      0.20408796    -0.53252161    -0.91946548
H     -0.17004269    -0.20821507     2.11113211
H     -2.40672620    -0.74245266     1.22697482
H     -1.71562908    -1.91289300     0.10741068
H     -2.05091031    -2.19617962     3.11430381
H     -2.22506381    -3.43175700     1.88321784
H      0.16745491    -2.77657352     3.44976591
H      0.06197331    -4.02925997     2.22822494
H      0.85811466    -2.58449596     0.49690014
H      1.68286512    -1.81011055     1.84635220
      20
Molecule      20066 -1909.77549568   C1CC1C1CCCO1
C     -0.12398244     1.41155344    -0.15374314
C      1.29170064     0.97749047     0.12749584
C      0.19850595    -0.05279698     0.02315563
C     -0.27794039    -0.77919260     1.25232261
C     -1.67423158    -1.40973366     1.14043646
C     -1.58236151    -2.57194206     2.13663845
C     -0.12511031    -3.02044744     1.95506979
O      0.60875367    -1.86892584     1.54305386
H     -0.66772359     1.91205911     0.64128122
H     -0.37179393     1.76520156    -1.14813538
H      2.01896582     1.03484075    -0.67439899
H      1.69935181     1.18008207     1.11227997
H      0.19479604    -0.66560248    -0.87461474
H     -0.26138581    -0.07549555     2.10328322
H     -2.47331338    -0.69911920     1.36380423
H     -1.83095146    -1.78580694     0.12248557
H     -1.74838095    -2.21220198     3.15790897
H     -2.29860181    -3.37429015     1.94326361
H      0.31612001    -3.41769280     2.87682191
H     -0.04378348    -3.79968641     1.18256189
      20
Molecule      20067 -1906.96048820   C1CC1C1CCOC1
C     -0.18599215     1.44488474    -0.09332299
C      1.25357908     1.06934819     0.15508052
C      0.20292415    -0.00731631     0.02988670
C     -0.21507399    -0.82023362     1.23045880
C     -1.59651048    -1.49314277     1.12137617
C     -1.49872898    -2.61689977     2.16018818
O     -0.11255598    -2.94759801     2.28105551
C      0.67147905    -2.04371461     1.51173417
H     -0.74034427     1.89185194     0.72563468
H     -0.45872075     1.82535296    -1.07137368
H      1.96639730     1.19267525    -0.65259586
H      1.66357136     1.26470450     1.14068566
H      0.21534902    -0.57293429    -0.89973663
H     -0.20718587    -0.17415760     2.11889152
H     -2.42767508    -0.80957678     1.31049726
H     -1.72601937    -1.90721080     0.11448693
H     -1.87466226    -2.28983403     3.14049600
H     -2.05965237    -3.51348647     1.87027474
H      0.98184325    -2.51544504     0.56436091
H      1.57738299    -1.79893614     2.07631749
      18
Molecule      20068 -1721.72220299   C1CC1C1COCO1
C     -0.14252271     1.36320384    -0.20310606
C      1.28143835     0.97538616     0.09806301
C      0.20873647    -0.08120416     0.07150033
C     -0.25300590    -0.72251514     1.35077006
C     -1.63801614    -1.39118560     1.27435378
O     -1.52045951    -2.49298572     2.15944712
C     -0.20107254    -2.94239295     1.98382936
O      0.60569226    -1.80877767     1.72977813
H     -0.69154887     1.90680521     0.55923591
H     -0.40301442     1.64138632    -1.21781742
H      2.00255153     0.98884878    -0.71108447
H      1.69102237     1.25297394     1.06348765
H      0.21113842    -0.75359897    -0.78236924
H     -0.23785582     0.02473296     2.15838564
H     -2.45487638    -0.75404985     1.61751783
H     -1.85073008    -1.72789617     0.24675280
H      0.12542334    -3.44024647     2.90328760
H     -0.13463679    -3.64445700     1.13250573
      18
Molecule      20069 -1723.62292917   C1CC1C1OCCO1
C     -0.31857353     1.36214403    -0.24154279
C      1.11333360     0.98011396     0.04445785
C      0.04542753    -0.08054298    -0.02345272
C     -0.38764862    -0.79918719     1.22640332
O     -0.37774717     0.06418927     2.34011095
C     -1.33258175    -0.47218305     3.24157553
C     -2.42405372    -1.00328973     2.30192116
O     -1.72294188    -1.28731512     1.09727043
H     -0.86427131     1.85937868     0.55109218
H     -0.58421490     1.67276930    -1.24557171
H      1.83722518     1.02715594    -0.76147975
H      1.50555945     1.22850634     1.02369012
H      0.04691596    -0.73119240    -0.89213081
H      0.27338379    -1.66420546     1.42311261
H     -0.89101019    -1.28389176     3.83934063
H     -1.66630756     0.32361488     3.91058100
H     -2.90452209    -1.91189655     2.68181529
H     -3.19850590    -0.24879152     2.11163864
      21
Molecule      20070 -1969.14542156   C1CN1C1CCCC1
C      1.42950914    -0.03647151    -0.28662029
C      0.64357937    -1.13531360    -0.91083320
N     -0.00823207    -0.14530294    -0.05888166
C     -0.42207559    -0.59955519     1.26183055
C     -0.56256776     0.55589757     2.26417307
C     -1.45216730    -0.01515556     3.39015831
C     -2.27450796    -1.16903289     2.73620278
C     -1.82928138    -1.21526871     1.25821672
H      2.09723691    -0.30659717     0.53046636
H      1.75373843     0.81683463    -0.87543230
H      0.38234486    -1.10055790    -1.96463804
H      0.78753986    -2.13774476    -0.50975286
H      0.29400482    -1.34203893     1.66719750
H      0.40007046     0.92951322     2.62500288
H     -1.06324236     1.38488416     1.75102869
H     -0.83677962    -0.40402092     4.20756024
H     -2.09366513     0.75565329     3.82550873
H     -2.05633393    -2.11927281     3.23375425
H     -3.35271237    -1.01267304     2.82683581
H     -2.47045587    -0.58110351     0.63533727
H     -1.85515737    -2.22276453     0.83306461
      19
Molecule      20071 -1779.01695506   C1CN1C1CCOC1
C     -0.21289813     1.07228268    -0.36616677
C      1.20484601     0.64872425    -0.19608577
N      0.11105444    -0.23929372     0.18243219
C     -0.11481877    -0.42102464     1.61614737
C     -1.53913069    -0.94967245     1.86149379
C     -1.32953618    -2.46213475     1.76470842
O     -0.08209162    -2.69083234     2.40737726
C      0.76834618    -1.57677305     2.15100747
H     -0.58762205     1.83413145     0.31616712
H     -0.67507061     1.07591569    -1.34908203
H      1.79738117     0.33771722    -1.05150010
H      1.77145729     1.13037010     0.59985460
H      0.07553168     0.51327241     2.16998079
H     -1.87248963    -0.68056713     2.86851838
H     -2.25510387    -0.55632698     1.13639055
H     -2.08807042    -3.05247149     2.28618484
H     -1.29595437    -2.77959547     0.71148588
H      1.53238020    -1.83424351     1.40538219
H      1.27149770    -1.31414101     3.08837248
      19
Molecule      20072 -1785.04167347   C1NC1C1CCCO1
C      0.29541098     1.47954950     0.25191396
N      1.29908382     0.41497257     0.04445791
C     -0.13070549     0.07280145     0.07132659
C     -0.58832512    -0.78832831     1.23505830
C     -0.04360879    -2.23703585     1.16142337
C      0.40636395    -2.52063365     2.60390472
C      0.81319801    -1.12233549     3.06996218
O     -0.14724105    -0.24833399     2.48280733
H      0.29384754     1.89791256     1.25214144
H      0.10842130     2.18443797    -0.55407014
H      1.63587179     0.43875102    -0.91406853
H     -0.60741421    -0.18423401    -0.87466675
H     -1.68758866    -0.78115203     1.25210564
H     -0.79187408    -2.94369239     0.79521498
H      0.81683115    -2.26986075     0.48618715
H     -0.42974834    -2.88947031     3.20727711
H      1.22011164    -3.24780542     2.66570384
H      0.76866677    -0.98539937     4.15457468
H      1.82423012    -0.86949979     2.72096285
      17
Molecule      20073 -1596.67901861   C1NC1C1COCO1
C      0.29027866     1.47081277     0.25242085
N      1.30152094     0.41153470     0.06755683
C     -0.12531465     0.05928977     0.07899765
C     -0.58957610    -0.79140178     1.24513573
C     -0.01122174    -2.23330729     1.21712010
O      0.43380829    -2.45552979     2.54648424
C      0.80997191    -1.18366691     3.00925981
O     -0.14527333    -0.27385490     2.49740351
H      0.27386883     1.90050019     1.24783336
H      0.10656020     2.16573034    -0.56259923
H      1.65426983     0.42662496    -0.88523407
H     -0.59245212    -0.20755674    -0.86898545
H     -1.68685247    -0.80173615     1.26271464
H     -0.75389624    -2.99520687     0.97070808
H      0.82618593    -2.29473134     0.50792135
H      0.76543702    -1.17421208     4.10212181
H      1.81682233    -0.91404853     2.65250206
      17
Molecule      20074 -1598.11287775   C1NC1C1OCCO1
C      0.10756892     1.56338195     0.11419912
N      1.14517456     0.57705055    -0.22184935
C     -0.23713171     0.12715063    -0.00780306
C     -0.46458058    -0.71784388     1.21285353
O     -1.79380054    -0.54628708     1.69351692
C     -2.29839943    -1.82299327     2.07399085
C     -1.10440685    -2.76839594     1.86106449
O     -0.32926157    -2.08242131     0.89186119
H      0.20947320     2.01467232     1.09729309
H     -0.25780948     2.23602838    -0.65672696
H      1.35259604     0.60180432    -1.21591392
H     -0.82817674    -0.18356426    -0.86612177
H      0.25413156    -0.43633623     2.00361809
H     -2.63816977    -1.80075723     3.11561243
H     -3.14866142    -2.08481802     1.43191996
H     -0.53477105    -2.90698060     2.79256908
H     -1.37710897    -3.74731133     1.46154822
      20
Molecule      20075 -1909.38455728   C1OC1C1CCCC1
C      0.35447536     1.52216296     0.11211261
O      1.18136135     0.41529734    -0.25105266
C     -0.20278509     0.16714314     0.01483572
C     -0.53058651    -0.67096496     1.22258259
C     -2.01279543    -0.56665127     1.66111352
C     -2.35826944    -1.92588399     2.33682748
C     -1.08997404    -2.80485163     2.19381598
C     -0.32161321    -2.18315702     1.01864495
H      0.55311762     1.95009828     1.09435822
H      0.16747681     2.24767995    -0.67869749
H     -0.78340808    -0.07345910    -0.87991386
H      0.11809634    -0.34174356     2.04449976
H     -2.18062181     0.28813424     2.32186916
H     -2.64711416    -0.40830349     0.78100650
H     -2.64571171    -1.80096305     3.38433743
H     -3.21022826    -2.39401974     1.83449285
H     -0.48081165    -2.73810076     3.10294653
H     -1.32306142    -3.86261983     2.04347381
H     -0.77298236    -2.49038205     0.06510200
H      0.73459647    -2.46285279     0.98521083
      18
Molecule      20076 -1722.12569158   C1OC1C1CCCO1
C      0.32979751     1.44204422     0.27572147
O      1.26066282     0.36784286     0.07880686
C     -0.13503242     0.06604675     0.08325758
C     -0.62227616    -0.79317368     1.23397137
C     -0.05140300    -2.23638721     1.16773717
C      0.45325255    -2.48649179     2.59956459
C      0.80377053    -1.06823874     3.05039454
O     -0.22065537    -0.24912689     2.49060047
H      0.31836564     1.85774457     1.27915287
H      0.26462454     2.15442082    -0.54547503
H     -0.53940182    -0.21623302    -0.89192691
H     -1.72088533    -0.79600567     1.21542419
H     -0.80101604    -2.96131815     0.84370265
H      0.78227613    -2.27289981     0.46038002
H     -0.34611288    -2.89139418     3.22844484
H      1.30270286    -3.17274492     2.64016379
H      0.78533063    -0.92764832     4.13476964
H      1.78857369    -0.76486214     2.66824978
      18
Molecule      20077 -1718.07825550   C1OC1C1CCOC1
C      0.37302127     1.42016667     0.03508454
O      1.19276702     0.28040797    -0.23917348
C     -0.19257038     0.06495761     0.04774741
C     -0.53319464    -0.70209335     1.30539524
C     -0.21455909    -2.22473542     1.19788625
C      0.57786254    -2.52258949     2.49097378
O      0.30394950    -1.44774807     3.37812147
C      0.24468419    -0.28486606     2.57157981
H      0.58529005     1.93030479     0.97323788
H      0.18678237     2.07619202    -0.81400714
H     -0.77177398    -0.23317133    -0.82866748
H     -1.60578885    -0.57211500     1.48723373
H     -1.13279429    -2.81404229     1.14559888
H      0.37875409    -2.44908853     0.30788773
H      0.28110857    -3.44987175     2.98751995
H      1.65660073    -2.57493994     2.27555321
H      1.25663294     0.05054583     2.29474813
H     -0.24655876     0.50005665     3.15177938
      16
Molecule      20078 -1533.38339349   C1OC1C1COCO1
C      0.32641244     1.44074983     0.28166296
O      1.26228300     0.37234245     0.08171667
C     -0.12995613     0.06044348     0.09669484
C     -0.60087642    -0.79567309     1.25376767
C      0.01290792    -2.22596364     1.22403485
O      0.47237777    -2.43126697     2.55085622
C      0.81073276    -1.14996406     3.01159923
O     -0.18195845    -0.27260592     2.51052798
H      0.31981549     1.86138058     1.28309476
H      0.24859123     2.14853156    -0.54196184
H     -0.54220750    -0.22750619    -0.87339825
H     -1.69766805    -0.82713457     1.24945396
H     -0.71430373    -3.00489144     0.98638588
H      0.84524375    -2.27248231     0.50814822
H      0.77882549    -1.14162572     4.10446614
H      1.80390865    -0.84473339     2.64381076
      16
Molecule      20079 -1533.20078823   C1OC1C1OCCO1
C     -0.61223603     1.08800885    -0.15109430
O      0.69315532     1.26916442     0.40748157
C      0.25606730    -0.05754144     0.13516173
C      0.05275133    -0.94408678     1.35047610
O     -0.93617028    -0.46328985     2.24386737
C     -2.05772483    -1.33700022     2.15323124
C     -1.41058309    -2.65550272     1.74187457
O     -0.35784149    -2.22122590     0.89124104
H     -1.43366353     1.31105243     0.52465920
H     -0.73175304     1.42474285    -1.17975309
H      0.77151198    -0.55852664    -0.68507061
H      0.99445575    -1.01368411     1.91768872
H     -2.55312232    -1.36368653     3.12658452
H     -2.77047742    -0.98991487     1.39156686
H     -1.01613647    -3.19555945     2.61482069
H     -2.06563435    -3.31815334     1.17163708
      22
Molecule      20080 -2077.79492107   CC1C(C)C1C1CC1
C     -0.39583280     0.97034268    -1.60043415
C      0.00931848    -0.21717099    -0.75222125
C      1.45465576    -0.61836028    -0.52357485
C      2.62645520     0.13142158    -1.12233572
C      0.62816188    -0.07115683     0.62658824
C      0.89593708     1.25682739     1.26400281
C      0.04724103     1.71557821     2.42656433
C      1.48423437     1.31656380     2.65419098
H      0.29185681     1.81400805    -1.50716179
H     -0.43462757     0.69732270    -2.66109710
H     -1.39074010     1.33044294    -1.31560264
H     -0.68046585    -1.05271206    -0.84966569
H      1.62375035    -1.69230470    -0.48514217
H      2.46427978     1.21094822    -1.16368929
H      3.53665820    -0.03714202    -0.53602603
H      2.82513532    -0.20763547    -2.14537863
H      0.30663652    -0.81520607     1.35350344
H      1.22096320     2.04473680     0.59334627
H     -0.21536323     2.76565222     2.49491049
H     -0.72701366     1.04225498     2.78015989
H      1.67402174     0.37555317     3.16049601
H      2.20758162     2.09286564     2.87871674
      20
Molecule      20081 -1890.31328950   CC1C(C)C1C1CO1
C     -0.17403718     0.98472123    -1.90874335
C     -0.01084290    -0.17127533    -0.94240037
C      1.32324866    -0.58966841    -0.36414872
C      2.62688666     0.11011578    -0.68758042
C      0.26416767     0.01736070     0.54102729
C      0.42037644     1.36428376     1.15984656
C     -0.48596559     1.83420526     2.21695084
O      0.83043410     1.38377835     2.53620450
H      0.51880061     1.80649461    -1.71386657
H     -0.00188854     0.65230596    -2.93843101
H     -1.18888285     1.39464374    -1.85988336
H     -0.68700680    -0.99431533    -1.16171370
H      1.44485962    -1.66297745    -0.23918682
H      2.51181416     1.18809795    -0.82239511
H      3.35580041    -0.04028372     0.11582044
H      3.06133750    -0.28854745    -1.61100741
H     -0.23728474    -0.67799542     1.20924984
H      0.90827821     2.12884628     0.55759346
H     -0.66447612     2.90095948     2.34978460
H     -1.29605007     1.18652371     2.55169407
      21
Molecule      20082 -1950.78951458   CC1C(C)C1N1CC1
C      0.01471722     0.95630232    -2.10136257
C     -0.01169666    -0.19973529    -1.12424263
C      1.18105323    -0.57092219    -0.26057718
C      2.49158651     0.18549216    -0.30790474
C     -0.05896208     0.02413604     0.37246269
N      0.00795682     1.37412961     0.86034605
C     -1.20766083     1.91248979     1.46128552
C     -0.03762909     1.54843213     2.30819689
H      0.49672206     1.83615983    -1.67287310
H      0.54637109     0.68335001    -3.01984358
H     -1.00382794     1.24525716    -2.38393072
H     -0.59955179    -1.04695356    -1.46985031
H      1.30188693    -1.63868080    -0.09298970
H      2.33398560     1.26441942    -0.34202912
H      3.09318701    -0.03009135     0.58224786
H      3.08280828    -0.10568194    -1.18337154
H     -0.69161920    -0.65324139     0.95504324
H     -1.42783154     2.95272402     1.23827008
H     -2.07987053     1.26257310     1.51210216
H     -0.12847070     0.65538522     2.92458587
H      0.61247498     2.31788564     2.71514045
      21
Molecule      20083 -1950.97713991   CC1C(C)N1C1CC1
C     -1.12170147     1.05857768    -1.03394471
C     -0.35123969    -0.11142507    -0.46056897
C      1.13898364    -0.25008211    -0.55508782
C      2.03340983     0.76503757    -1.23389510
N      0.48871369    -0.01103717     0.73890387
C      0.64852966     1.24040257     1.42183871
C     -0.01488075     1.35278454     2.77005193
C      1.48539865     1.21349584     2.67455159
H     -0.53055646     1.97252716    -1.11471410
H     -1.48346934     0.80911475    -2.03728172
H     -1.99672107     1.28325533    -0.41416091
H     -0.92765014    -1.03718546    -0.48114386
H      1.52826486    -1.26569322    -0.63687044
H      1.61492210     1.77294043    -1.25062820
H      3.00536530     0.81783851    -0.73110618
H      2.21474558     0.46510682    -2.27165140
H      0.69647312     2.15722098     0.83583879
H     -0.43168423     2.31063131     3.06093372
H     -0.57336493     0.48718677     3.10626787
H      1.91376578     0.25651914     2.94818670
H      2.10375441     2.07544241     2.89931870
      21
Molecule      20084 -1948.60452661   CC1C(C2CC2)N1C
C     -0.91661773     1.43892999     1.46561493
C     -0.69752837     0.09620846     0.80051216
C     -1.39011639    -0.32126518    -0.46110022
C     -2.36493422     0.54869536    -1.19229351
C     -2.84067503     0.12847501    -2.56551886
C     -3.77758765     0.04902227    -1.38937549
N      0.05751763    -0.08260221    -0.44429933
C      0.62092687     1.06214306    -1.14328626
H     -0.01529047     1.75338836     2.00361850
H     -1.18012803     2.23534450     0.76752996
H     -1.72661115     1.36172943     2.19886446
H     -0.48652148    -0.69265868     1.52396975
H     -1.63449695    -1.38071116    -0.56488557
H     -2.26872144     1.61715941    -1.03961374
H     -3.00777194     0.89945494    -3.30946160
H     -2.45261061    -0.80155284    -2.96770579
H     -4.02149844    -0.93447490    -1.00094691
H     -4.58859379     0.76543221    -1.32240720
H      0.01811129     1.98113575    -1.13017016
H      1.59751781     1.29575110    -0.70639331
H      0.78092927     0.78703523    -2.19077801
      20
Molecule      20085 -1823.56510728   CC1C(C2CN2)N1C
C     -0.13773084     1.57677751     0.58276054
C      0.01694646     0.11039333     0.23846688
C      0.41551477    -0.37502231    -1.12394319
C      0.70085325     0.54855371    -2.26716347
C      1.08073487    -0.02874275    -3.58338034
N     -0.24283972     0.59010451    -3.40042874
N      1.30887086    -0.54588043     0.02371055
C      2.55606761     0.20010746     0.11040086
H      0.49969418     2.23524595    -0.00949285
H     -1.17441231     1.88734758     0.41577892
H      0.09264897     1.74993066     1.63976928
H     -0.67559836    -0.52275553     0.79459833
H     -0.01633397    -1.31876819    -1.46875226
H      1.09567250     1.52800697    -2.01802269
H      1.75162411     0.51184584    -4.24506593
H      1.14567055    -1.11166663    -3.65782036
H     -0.94671463    -0.13615941    -3.28178096
H      2.51493965     1.24920987    -0.21355565
H      2.89939446     0.18485501     1.14990502
H      3.31051401    -0.30834788    -0.49817968
      19
Molecule      20086 -1759.88795641   CC1C(C2CO2)N1C
C     -0.08430614     1.53919091     0.66717382
C      0.07842136     0.08880773     0.26402258
C      0.46932502    -0.34629744    -1.11700699
C      0.75247480     0.62346848    -2.22011646
C      1.11728997     0.14457858    -3.56213344
O     -0.20112630     0.61791721    -3.28988135
N      1.37193389    -0.55108369     0.01884106
C      2.61567834     0.19916969     0.12645124
H      0.55596037     2.22560573     0.11035510
H     -1.12089131     1.85226552     0.50511985
H      0.13759017     1.66807118     1.73221230
H     -0.60960289    -0.56989911     0.79474348
H      0.03569513    -1.26892667    -1.50405438
H      1.08640728     1.62062197    -1.94165752
H      1.71679544     0.77428395    -4.21833845
H      1.20072464    -0.92680426    -3.74130350
H      2.56727549     1.26067462    -0.15362515
H      2.96618576     0.14388864     1.16215953
H      3.36925550    -0.28023355    -0.50640330
      20
Molecule      20087 -1891.06943841   CC1C(O)C1C1CC1
C     -0.06125359     1.53810211    -0.03274737
C      0.06058754     0.03208234     0.05566102
C      1.39428648    -0.65649847    -0.15762751
O      2.55238540     0.11718466    -0.30835769
C      0.77262787    -0.65740549     1.21385786
C      1.39514373     0.10114537     2.34409059
C      0.65608477     0.24917514     3.65277090
C      1.87120746    -0.64143540     3.56907605
H      0.88071057     2.03347070     0.21288612
H     -0.34422523     1.84658111    -1.04593178
H     -0.82753622     1.91608808     0.65207504
H     -0.80102843    -0.50518012    -0.33408332
H      1.40736605    -1.59341369    -0.71508443
H      2.53624341     0.50750158    -1.18850915
H      0.33451802    -1.60494776     1.51998272
H      2.00986776     0.93994209     2.04093594
H      0.73825961     1.18794531     4.18985924
H     -0.31484878    -0.22757184     3.74104143
H      1.71579910    -1.71508601     3.60267673
H      2.78811741    -0.31295947     4.04582525
      18
Molecule      20088 -1705.53434122   CC1C(O)C1C1CO1
C      0.17056734     1.58931050    -0.08739348
C      0.06694782     0.08078250    -0.01918926
C      1.29808680    -0.79217706    -0.12119415
O      2.57561061    -0.26458901    -0.29321506
C      0.55398679    -0.71201088     1.19551734
C      1.12798680    -0.04395202     2.40424441
C      2.40814361    -0.46259579     2.99724365
O      2.31763959     0.76033815     2.24934404
H      1.10417400     1.95986555     0.34083608
H      0.13122639     1.92476812    -1.12902345
H     -0.65513966     2.06971759     0.44858095
H     -0.82695823    -0.32204237    -0.48987524
H      1.19962125    -1.71832198    -0.68067202
H      2.76114398     0.30834848     0.46579648
H     -0.04419515    -1.57940801     1.46778933
H      0.40276600     0.41686381     3.07666482
H      2.58676452    -0.33021857     4.06221446
H      2.97960538    -1.25131605     2.51312221
      19
Molecule      20089 -1764.40288703   CC1C(O)C1N1CC1
C     -0.13485360     1.49907440    -0.00210579
C      0.01426720    -0.00550852    -0.01584887
C      1.35837798    -0.65816576    -0.27218886
O      2.50285672     0.12627916    -0.39564982
C      0.72474362    -0.76481113     1.09659210
N      1.40553781    -0.00416014     2.11152886
C      0.71920167     0.20325775     3.38434661
C      1.87331234    -0.73230127     3.28863282
H      0.79524654     1.98807431     0.29167208
H     -0.39801928     1.86251004    -1.00093880
H     -0.92178417     1.81965010     0.68902547
H     -0.83866280    -0.54041688    -0.42730072
H      1.39915029    -1.53882166    -0.90664393
H      2.67019037     0.48156866     0.49049890
H      0.29439688    -1.71697881     1.41442370
H      0.84090407     1.18487982     3.83297865
H     -0.27068484    -0.23315446     3.49677080
H      1.66160763    -1.79855412     3.33743312
H      2.84914354    -0.44393391     3.66807221
      18
Molecule      20090 -1702.83479548   OC1C(O)C1C1CC1
O     -0.00850666     1.19752183    -0.42687444
C     -0.08293662    -0.15087091    -0.07720122
C     -0.30498778    -0.47009155     1.38422956
O     -0.49646449     0.64914440     2.21778346
C     -1.40665482    -0.74407104     0.38379718
C     -2.66988154     0.05455904     0.35808985
C     -3.79916545    -0.36072722    -0.55255695
C     -3.94034092    -0.51257181     0.94232572
H     -0.16160729     1.69193902     0.39072487
H      0.59017619    -0.76052741    -0.67269059
H      0.20030957    -1.31002978     1.85690968
H      0.35958888     0.88207345     2.59434072
H     -1.54290472    -1.79937984     0.15655818
H     -2.52999869     1.12232935     0.47567157
H     -4.36826643     0.41582398    -1.05145229
H     -3.66859799    -1.26134720    -1.14382413
H     -3.90395354    -1.51555185     1.35494941
H     -4.60773859     0.15882420     1.47136612
      17
Molecule      20091 -1577.39377010   OC1C(O)C1C1CN1
O     -0.15954771     0.98308712    -0.61029223
C     -0.17395421    -0.32294166    -0.12831535
C     -0.39277350    -0.52032289     1.35035150
O     -0.72011559     0.64892730     2.06142700
C     -1.45509031    -0.98482270     0.37777038
C     -2.81598557    -0.35305301     0.35555901
C     -3.21521919     0.67605733    -0.64307852
N     -3.75153250    -0.69282215    -0.73496809
H     -0.52097649     1.53259397     0.09970619
H      0.54233255    -0.94313679    -0.65737901
H      0.17174328    -1.25897214     1.91566881
H      0.10093088     1.03286764     2.38970395
H     -1.47715660    -2.06651404     0.25320346
H     -3.30636112    -0.31935851     1.32600046
H     -3.94522597     1.43203589    -0.36606084
H     -2.47264439     0.99316353    -1.36560073
H     -3.24425973    -1.19435395    -1.46148839
      16
Molecule      20092 -1514.44076515   OC1C(O)C1C1CO1
O     -0.13871969     1.09642264    -0.49415079
C     -0.14003028    -0.24398801    -0.11696270
C     -0.41678510    -0.56393917     1.33090794
O     -0.78513752     0.53976864     2.12433080
C     -1.43176348    -0.95003815     0.28056862
C     -2.77612443    -0.28626643     0.23977477
C     -3.17041120     0.65856244    -0.81866350
O     -3.62734300    -0.69279281    -0.83574352
H     -0.50268373     1.58669548     0.25648836
H      0.60520259    -0.81064366    -0.66527665
H      0.13221727    -1.34359395     1.85469020
H      0.01650676     0.89705273     2.52296956
H     -1.47465629    -2.01232441     0.05462094
H     -3.29008030    -0.21134761     1.19810015
H     -3.93509949     1.40658309    -0.61071313
H     -2.44682769     0.92118850    -1.58493943
      17
Molecule      20093 -1576.93443317   OC1C(O)C1N1CC1
O      0.12876439     1.39630473     1.10612541
C      0.31713934     0.17991463     0.44323148
C     -0.50888384    -0.95798040     0.99363028
O     -1.27086591    -0.70352028     2.12516471
C     -0.88421517    -0.32327925    -0.34300776
N     -1.97864157     0.61035989    -0.36240351
C     -2.74039853     0.75613783    -1.59983122
C     -3.33852809     0.07667693    -0.41805672
H     -0.69401634     1.75817797     0.72776385
H      1.32952328     0.03056309     0.08073526
H     -0.11135223    -1.96891470     0.96143847
H     -1.00605232     0.18331153     2.41582897
H     -0.71282053    -0.91266703    -1.24327212
H     -3.03030744     1.77031886    -1.85887820
H     -2.44956348     0.13591685    -2.44511258
H     -3.44727209    -1.00360512    -0.45901062
H     -4.06849844     0.58864270     0.20131261
      20
Molecule      20094 -1937.96384854   C1CC1C12CC1CC2
C     -0.09445034     1.46852990    -0.18975811
C      1.28286910     0.90852639     0.06353591
C      0.08472138    -0.01386116     0.03606541
C     -0.38544146    -0.69034066     1.27532738
C     -0.37221278    -2.18891375     1.42586566
C     -1.68478064    -1.46408550     1.55884028
C     -1.78496979    -0.83210429     2.94908216
C     -0.45357246    -0.05663266     2.67650216
H     -0.55338647     2.05806875     0.59659479
H     -0.33985569     1.80420569    -1.19144131
H      1.98929840     0.86647677    -0.75816039
H      1.73614669     1.11162264     1.02819337
H     -0.00688022    -0.63052709    -0.85472612
H     -0.23788715    -2.74189353     0.50086168
H      0.08774464    -2.66011979     2.29342118
H     -2.51706496    -1.66799268     0.89487547
H     -2.63721756    -0.15756313     3.05725383
H     -1.78393385    -1.52947086     3.79402170
H      0.39174010    -0.27408863     3.33821522
H     -0.60795892     1.02482072     2.65935728
      18
Molecule      20095 -1748.09140590   C1CC1C12CC1CO2
C     -0.15462648     1.44615438    -0.07637682
C      1.23401732     0.91743618     0.17663162
C      0.07433823    -0.04169957     0.02707708
C     -0.39735558    -0.78987868     1.21387821
C     -0.38742206    -2.27344789     1.41706429
C     -1.68365683    -1.50281100     1.59989444
C     -1.59324251    -0.69325074     2.88349248
O     -0.31399530    -0.12511149     2.48635177
H     -0.65759812     1.92557678     0.75541383
H     -0.38490475     1.85964555    -1.05190094
H      1.96479693     0.96102470    -0.62302578
H      1.63942010     1.04806438     1.17306504
H      0.03157977    -0.61416012    -0.89445069
H     -0.34411384    -2.86904848     0.51003138
H      0.12996337    -2.69964432     2.27334736
H     -2.58135931    -1.70348988     1.03101038
H     -2.35246503     0.09252980     2.96635576
H     -1.52294350    -1.24101735     3.83123902
      18
Molecule      20096 -1744.02890959   C1CC1C12CC1OC2
C     -0.09263239     1.46949574    -0.18587834
C      1.28776678     0.92255084     0.07833795
C      0.09976019    -0.01294666     0.02746440
C     -0.37547919    -0.70696604     1.25279507
C     -0.38004756    -2.21914918     1.41355332
C     -1.65279047    -1.45039402     1.59158971
O     -1.72252993    -0.90004363     2.90904263
C     -0.54164400    -0.09594767     2.64653000
H     -0.56846184     2.04658276     0.59943720
H     -0.33015994     1.81069889    -1.18744064
H      2.00336986     0.89462642    -0.73580347
H      1.73020610     1.12156990     1.04898304
H      0.02836269    -0.62432673    -0.86806255
H     -0.28760138    -2.76540106     0.47904110
H      0.07926389    -2.69762580     2.27518455
H     -2.58248831    -1.61533120     1.05863953
H      0.25689529    -0.27277493     3.37740200
H     -0.80407917     0.96832845     2.63859891
      18
Molecule      20097 -1753.98434732   C1CC1C12CCC1O2
C     -0.33346562     1.27820608    -0.24601072
C      1.08733613     1.18926823     0.24527191
C      0.28488628    -0.07282877     0.00798658
C     -0.15370765    -0.88895434     1.16244054
C      0.48181817    -2.18197620     1.71464983
C     -0.93084429    -2.59302832     2.26047477
C     -1.48021812    -1.28301426     1.68382219
O     -0.73229884    -0.21530523     2.29018809
H     -1.08117861     1.61459717     0.46216634
H     -0.50971284     1.56906529    -1.27536995
H      1.89301054     1.41843377    -0.44309053
H      1.27527854     1.46926115     1.27556202
H      0.55901990    -0.66039957    -0.86367711
H      0.83818106    -2.85417533     0.92997316
H      1.27396740    -2.02796120     2.45109027
H     -1.32974217    -3.48330241     1.76845322
H     -1.03023042    -2.69864268     3.34331213
H     -2.48014017    -1.04355196     1.33932669
      19
Molecule      20098 -1809.93246407   C1CN1C12CC1CC2
C     -0.86384670    -0.43242397    -1.12158279
C     -1.05285235     0.94486730    -0.58762266
N     -0.09063711     0.02882375     0.02437361
C     -0.41081100    -0.49872094     1.30850821
C     -0.35302795    -1.95611626     1.62793996
C     -1.64333106    -1.21681805     1.91631857
C     -1.48206663    -0.40415747     3.20364431
C     -0.24658933     0.33054349     2.58377937
H     -1.67165084    -1.14017972    -0.94459642
H     -0.29943732    -0.60277411    -2.03372809
H     -0.62645078     1.80072841    -1.10221642
H     -1.97929177     1.13901631    -0.05081854
H     -0.38927304    -2.61067440     0.76215459
H      0.26600011    -2.33122108     2.44225288
H     -2.58294714    -1.52817534     1.47482832
H     -2.31513988     0.27541192     3.39689731
H     -1.29219824    -0.98833541     4.11087933
H      0.71301221     0.22938499     3.10099624
H     -0.44337743     1.39216616     2.41550439
      17
Molecule      20099 -1615.20247063   C1CN1C12CC1OC2
C     -0.85333970    -0.42253730    -1.14125921
C     -1.06745863     0.94236614    -0.58825896
N     -0.08723625     0.03475701     0.01305697
C     -0.39994644    -0.51846695     1.28380027
C     -0.34201412    -1.98451023     1.62159815
C     -1.58917672    -1.20496412     1.95394965
O     -1.40847828    -0.47215626     3.16686086
C     -0.31607603     0.28534659     2.57689120
H     -1.64677368    -1.14888274    -0.97513886
H     -0.28432956    -0.56991097    -2.05419026
H     -0.65278525     1.81161821    -1.08920333
H     -1.99557906     1.11500205    -0.04773106
H     -0.43412826    -2.64000387     0.75987567
H      0.29327007    -2.36091286     2.42046143
H     -2.59915414    -1.47141295     1.66408686
H      0.60895765     0.21606491     3.16032196
H     -0.60191868     1.33596355     2.45079896
      17
Molecule      20100 -1622.84930102   C1NC1C12CC1CO2
C      0.31368070     1.53090928     0.19786962
N      1.19357354     0.43078657    -0.22447660
C     -0.21529193     0.14328761     0.09350008
C     -0.45377430    -0.69144368     1.29256539
C      0.51635898    -0.99137588     2.38827405
C     -0.15509022    -2.13531938     1.64955491
C     -1.61996630    -2.19682277     2.05966795
O     -1.80489237    -0.78213492     1.77308392
H      0.54053750     1.93962915     1.17792577
H     -0.01110866     2.25851528    -0.54080738
H      1.31808581     0.44940307    -1.23268536
H     -0.89401984    -0.05804448    -0.73317835
H      1.55766645    -0.83960765     2.12592595
H      0.24583122    -0.76731544     3.41717957
H      0.39419547    -2.89446482     1.10987337
H     -2.24219958    -2.80634268     1.39440985
H     -1.84845227    -2.44040339     3.10440564
      18
Molecule      20101 -1692.04351514   C1NC1C12CCC1N2
C      0.02188671     1.52845914     0.00010247
N      1.24986883     0.72147702    -0.08919337
C     -0.05234804     0.04277096     0.02968019
C     -0.29581425    -0.71263303     1.28315435
C      0.26385177    -0.36837312     2.67374374
C      0.34522813    -1.90023342     2.98734947
C     -0.21976437    -2.18779889     1.59016236
N     -1.50444532    -1.52459271     1.38429543
H     -0.08055906     2.09460566     0.92187044
H     -0.34119345     2.03987937    -0.88742107
H      1.57787651     0.68450773    -1.05011408
H     -0.46218849    -0.44103728    -0.85431944
H      1.24932900     0.09718874     2.62032142
H     -0.38836954     0.24089252     3.30915163
H      1.37520764    -2.24046463     3.11606552
H     -0.25452327    -2.27370609     3.82464831
H      0.02405778    -3.02816980     0.94941576
H     -2.01581964    -1.37283198     2.25273078
      17
Molecule      20102 -1628.02060655   C1NC1C12CCC1O2
C     -0.03666647     1.52357967    -0.00866064
N      1.23847362     0.79437808    -0.08821728
C     -0.02021682     0.03661265     0.03010417
C     -0.21164106    -0.71488604     1.29019224
C      0.30883348    -0.38225397     2.69903382
C      0.30520735    -1.92080465     3.01076413
C     -0.21660334    -2.16081412     1.58824105
O     -1.44586832    -1.43058245     1.45627131
H     -0.17995660     2.08456821     0.91036613
H     -0.42907512     2.00443131    -0.90053378
H      1.57027834     0.76720544    -1.04822735
H     -0.39682214    -0.48204911    -0.84896455
H      1.31300233     0.04423038     2.68435632
H     -0.35600256     0.24283497     3.29977637
H      1.31019828    -2.31694820     3.17312887
H     -0.35767317    -2.26223600     3.80921830
H     -0.08538687    -3.02227662     0.94241627
      18
Molecule      20103 -1688.42027547   C1NC1C12CN1CC2
C     -0.42921969     1.22507956    -0.35326525
N      0.85541814     1.31420422     0.36378921
C      0.26079716    -0.00939519     0.09908737
C     -0.21389223    -0.75825266     1.29358031
C     -1.46293000    -1.54712661     1.30895291
N     -1.41535103    -0.31334110     2.11731697
C     -0.63976082    -0.67930224     3.35692798
C      0.62558246    -1.04531176     2.54083128
H     -1.28484856     1.57229003     0.21661284
H     -0.45259072     1.44173226    -1.41796741
H      1.60698114     1.49066769    -0.29778297
H      0.73224029    -0.62251214    -0.66883179
H     -2.12117601    -1.46096506     0.44951072
H     -1.49768428    -2.51100558     1.81477762
H     -0.51813217     0.19971654     3.99187495
H     -1.10927886    -1.47975992     3.93862887
H      1.03485996    -2.05499986     2.64017227
H      1.42560369    -0.31454031     2.66611358
      18
Molecule      20104 -1751.27852649   C1OC1C12CC1CC2
C      0.48320481     1.44793581     0.08490632
O      1.05908123     0.23360603    -0.40136285
C     -0.29541780     0.19853468     0.05735234
C     -0.57267637    -0.60195528     1.27688004
C      0.49166761    -0.96854997     2.27011662
C     -0.25250384    -2.07568030     1.57259687
C     -1.63203743    -2.26948138     2.21179902
C     -1.96586227    -0.77206304     1.90411538
H      0.88042563     1.80225324     1.03457728
H      0.30839496     2.21460496    -0.66863817
H     -1.02701265     0.08582596    -0.74620006
H      1.50416554    -0.80840698     1.91512472
H      0.34203475    -0.78837608     3.33317553
H      0.26440559    -2.79220723     0.94565948
H     -2.27500952    -2.95759828     1.65890282
H     -1.63078029    -2.56653104     3.26582977
H     -2.19062411    -0.12186439     2.75614823
H     -2.77307134    -0.67454491     1.17301707
      16
Molecule      20105 -1558.69775298   C1OC1C12CC1CO2
C      0.37625995     1.46346620     0.16088908
O      1.05755576     0.30830638    -0.33220139
C     -0.29750585     0.15730605     0.09128796
C     -0.50178444    -0.67786759     1.29969529
C      0.51792953    -1.00606836     2.34075239
C     -0.20919718    -2.12955704     1.62264042
C     -1.65525400    -2.17311491     2.09922063
O     -1.82877331    -0.75075502     1.83698936
H      0.72092819     1.82986643     1.12583166
H      0.14981869     2.22405612    -0.58421328
H     -1.01384231    -0.01202584    -0.71310715
H      1.54768804    -0.87318875     2.02659260
H      0.30676882    -0.78877475     3.38466682
H      0.30079475    -2.88858694     1.04578339
H     -2.31659849    -2.76271416     1.45475871
H     -1.84046488    -2.42531075     3.15005456
      16
Molecule      20106 -1557.19298527   C1OC1C12CC1OC2
C      0.46042216     1.47632325     0.10002476
O      1.06469834     0.27750606    -0.39009340
C     -0.29118150     0.21099906     0.05906927
C     -0.54638885    -0.60481889     1.27138618
C      0.51708152    -0.96625027     2.28776888
C     -0.23625771    -2.05499710     1.58942489
O     -1.50760317    -2.27613227     2.20442789
C     -1.92095465    -0.92843794     1.85705227
H      0.84387029     1.83219043     1.05466824
H      0.27230983     2.24336869    -0.64957046
H     -1.01722363     0.08279891    -0.74645103
H      1.52723245    -0.80298186     1.92578870
H      0.35626857    -0.79945338     3.34969067
H      0.19983121    -2.85961877     1.00905748
H     -2.25305205    -0.35223261     2.72877576
H     -2.71867822    -0.95486686     1.10463903
      17
Molecule      20107 -1628.78679561   C1OC1C12CCC1N2
C      0.08344084     1.50175482     0.01991433
O      1.17293745     0.60011925    -0.18184692
C     -0.13276171     0.04735839     0.02222753
C     -0.33419982    -0.71554973     1.27663619
C      0.29708174    -0.40348342     2.64300422
C      0.36801736    -1.94158278     2.92664798
C     -0.26611421    -2.19833436     1.55266491
N     -1.54713816    -1.51553866     1.41383644
H      0.09699590     2.04451664     0.96411993
H     -0.20892543     2.08875828    -0.84954195
H     -0.58141407    -0.41004569    -0.85923407
H      1.28775667     0.04508478     2.54862211
H     -0.31081830     0.20665158     3.31981314
H      1.39654210    -2.30087577     3.00198219
H     -0.19927610    -2.31821243     3.78447420
H     -0.05847605    -3.02579282     0.88353448
H     -2.01948405    -1.36805849     2.30456956
      16
Molecule      20108 -1564.29827499   C1OC1C12CCC1O2
C      0.02644950     1.51223189     0.02878771
O      1.17026298     0.67976935    -0.16942261
C     -0.09862266     0.04752330     0.02664159
C     -0.24855925    -0.72242726     1.28123536
C      0.32795486    -0.42097764     2.67407763
C      0.33294717    -1.96661033     2.95053706
C     -0.24262276    -2.17573998     1.54350551
O     -1.47392968    -1.44357263     1.47147147
H      0.00045817     2.05134624     0.97436082
H     -0.29922536     2.07846544    -0.84224168
H     -0.51538313    -0.43962270    -0.85481418
H      1.33349712     0.00104150     2.62817376
H     -0.30821492     0.19359672     3.31503311
H      1.34221056    -2.36756812     3.06579333
H     -0.30070317    -2.32416756     3.76510392
H     -0.13135206    -3.01823963     0.87003853
      17
Molecule      20109 -1624.91945475   C1OC1C12CN1CC2
C     -0.44264346     1.25660224    -0.30838289
O      0.78424979     1.35631704     0.41802151
C      0.27111287     0.05043286     0.13052226
C     -0.19930738    -0.73748612     1.29904762
C     -1.40314954    -1.59340828     1.26817200
N     -1.44460670    -0.36942847     2.09139675
C     -0.68413370    -0.70790684     3.34908817
C      0.62227597    -0.99456758     2.56491259
H     -1.33118261     1.55743625     0.24172042
H     -0.39418433     1.55994899    -1.35325013
H      0.86074846    -0.50221135    -0.60373455
H     -2.04178501    -1.53333331     0.39199542
H     -1.39557978    -2.56449386     1.76071361
H     -0.62879597     0.16830162     3.99671945
H     -1.12438450    -1.54020470     3.90782264
H      1.08233762    -1.98187309     2.66291782
H      1.37977057    -0.22573684     2.72308422
      18
Molecule      20110 -1784.25289407   O=C(C1CC1)C1CC1
O      0.00269965    -0.04116877    -0.00361883
C     -0.01387254     1.17846558     0.00362243
C      1.24788022     1.97231240     0.03852350
C      2.42162371     1.37963999     0.80820287
C      2.45776916     1.38772336    -0.67947125
C     -1.29670737     1.93810486    -0.02285617
C     -2.45410838     1.32222906    -0.79899616
C     -2.49014789     1.31311401     0.68867036
H      1.14507648     3.05131946     0.04199081
H      3.05190885     2.07122595     1.35524216
H      2.22453216     0.43251185     1.29677748
H      2.28481243     0.44593944    -1.18717129
H      3.11384121     2.08478553    -1.18788106
H     -1.22322765     3.01947729    -0.01451195
H     -3.10305304     2.00239420    -1.33848693
H     -2.23152354     0.38617333    -1.29785046
H     -2.29158504     0.37090278     1.18610756
H     -3.16476294     1.98653997     1.20461285
      17
Molecule      20111 -1659.51656182   O=C(C1CC1)C1CN1
O     -0.02702873     0.16023938    -0.47767676
C      0.04563374     1.34612747    -0.19945625
C      1.33375012     2.00388841     0.13870012
C      2.35178424     1.18043072     0.92225094
C      2.59344070     1.45657633    -0.51897677
C     -1.18634574     2.19721099    -0.19106503
C     -2.06038662     2.10389872    -1.40736919
N     -2.48065031     1.50337497    -0.15078668
H      1.29385803     3.06817815     0.34006981
H      2.93814676     1.70612218     1.66679218
H      2.03085735     0.18177189     1.19465148
H      2.43616438     0.64261001    -1.21689955
H      3.35353814     2.17726779    -0.79721339
H     -1.13713933     3.13605821     0.35235027
H     -2.61687289     2.98330756    -1.71861433
H     -1.71630224     1.45379549    -2.20701814
H     -2.26831601     0.50478371    -0.18586349
      16
Molecule      20112 -1592.29084489   O=C(C1CC1)C1CO1
O      0.66062967     0.68631766    -1.87247934
C      0.22686621     1.38491320    -0.97773622
C      0.97791789     1.66561271     0.27285784
C      1.82604244     0.53170839     0.84073902
C      2.49703575     1.67836061     0.17195639
C     -1.14571261     1.98899385    -1.12038238
C     -2.14770531     1.84303112    -0.04431933
O     -1.50129660     3.08578208    -0.27410096
H      0.51384681     2.35645650     0.96436770
H      1.87310024     0.44799753     1.92039105
H      1.77894805    -0.40566218     0.29823809
H      2.89823158     1.51178078    -0.82109872
H      3.02044407     2.40940677     0.77687815
H     -1.49335832     2.05158884    -2.14968973
H     -3.20124602     1.79854476    -0.31441919
H     -1.87448820     1.33339283     0.87823180
      17
Molecule      20113 -1663.18811972   O=C(C1CC1)N1CC1
O     -0.17369881     0.13752617     0.55880456
C     -0.07899616     1.25434115     0.09157981
C      1.19342429     2.02863139     0.06715525
C      2.12207379     1.87112450     1.26215821
C      2.48425211     1.23463605    -0.03696077
N     -1.15049472     1.89360007    -0.54079595
C     -1.79823442     3.08887610    -0.02268153
C     -2.50307993     1.76458501    -0.05549065
H      1.15488622     2.99490280    -0.42092464
H      2.66455797     2.75197216     1.58588145
H      1.76752480     1.22170102     2.05408812
H      2.36686292     0.16038912    -0.11582233
H      3.28217118     1.66676983    -0.62953344
H     -1.47555607     3.45985146     0.94728257
H     -2.03886098     3.85712813    -0.75251709
H     -3.26243531     1.57909097    -0.80942168
H     -2.63791597     1.23281062     0.88229696
      16
Molecule      20114 -1534.29892981   O=C(C1CN1)C1CN1
O     -0.00164766     0.31543018     0.00197202
C     -0.01768906     1.53603005     0.00736953
C      1.19437411     2.32188633     0.37903293
C      1.88855661     1.90662897     1.64484169
N      2.48719928     1.62334694     0.35027946
C     -1.24991486     2.29302425    -0.35784358
C     -1.93294905     1.87061761    -1.62734986
N     -2.52398848     1.56062813    -0.33541512
H      1.21430674     3.36690473     0.08417278
H      2.38601776     2.66920198     2.23684110
H      1.43835723     1.09033181     2.20247097
H      2.28827432     0.65203310     0.10640675
H     -1.29722998     3.33458881    -0.05402325
H     -2.45021502     2.62495033    -2.21289803
H     -1.46150611     1.07121972    -2.19186376
H     -2.29967946     0.59280273    -0.09983971
      15
Molecule      20115 -1466.64525142   O=C(C1CN1)C1CO1
O      1.05021457     0.74758800    -1.21667475
C      0.32380463     1.51153532    -0.61150964
C      0.73949117     2.13762777     0.67953383
C      1.29498024     1.20078104     1.71490335
N      2.17603391     2.10431209     0.99418809
C     -1.03769757     1.84023325    -1.15340758
C     -2.22766323     1.77553166    -0.27760717
O     -1.68223578     3.02329227    -0.67504522
H      0.20225393     3.02627472     0.98838159
H      1.13604698     1.43485391     2.76363309
H      1.31155908     0.14384927     1.46277623
H      2.62687691     1.58292873     0.24040359
H     -1.15568867     1.62857046    -2.21420744
H     -3.18583747     1.51267550    -0.72201382
H     -2.10730036     1.52217575     0.77423564
      16
Molecule      20116 -1538.13364017   O=C(C1CN1)N1CC1
O     -0.09882432     0.24339594     0.56991815
C     -0.16265130     1.45582251     0.50473588
C      1.05916784     2.31823524     0.46648410
C      2.16590739     1.94313601     1.40033652
N      2.29525614     1.69144349    -0.02989061
N     -1.36460299     2.15365862     0.53882188
C     -1.89802824     2.93746555    -0.56462717
C     -2.55944551     1.66954272    -0.10988308
H      0.91762615     3.36038437     0.19977506
H      2.80210086     2.72880565     1.79708652
H      1.98116640     1.10123002     2.06088345
H      2.07456913     0.70954792    -0.20042475
H     -2.32390216     3.90154025    -0.30146256
H     -1.36133820     2.91203987    -1.50985611
H     -2.45426986     0.78464829    -0.73134470
H     -3.47146754     1.72114748     0.47714000
      14
Molecule      20117 -1395.57039142   O=C(C1CO1)C1CO1
O      0.00547034     0.13202105    -0.00377906
C     -0.01580911     1.33920858     0.00654052
C      1.19378670     2.15676735     0.38347213
C      2.06320432     1.66438831     1.47531737
O      2.45774025     1.55339910     0.12136495
C     -1.25354272     2.11993775    -0.35681716
C     -2.10518347     1.61609243    -1.45743484
O     -2.49539136     1.46791361    -0.10581368
H      1.14758951     3.22873067     0.19384892
H      2.61182577     2.38765856     2.07659635
H      1.79321869     0.72740252     1.95794431
H     -1.24522056     3.18942594    -0.14867582
H     -2.67919527     2.32974500    -2.04638055
H     -1.80259099     0.69760297    -1.95600699
      15
Molecule      20118 -1469.16030938   O=C(C1CO1)N1CC1
O     -0.09840883     0.27947324     0.71511169
C     -0.10585211     1.36252669     0.17820355
C      1.07723547     2.29797699     0.19570932
C      1.92277689     2.34081982     1.40564202
O      2.35597336     1.67137432     0.23458941
N     -1.17972887     1.84446832    -0.56835595
C     -1.97593745     3.00772480    -0.20110724
C     -2.54978237     1.62125019    -0.17696043
H      1.01146337     3.17603496    -0.44382990
H      2.44817029     3.26294504     1.65041833
H      1.66105960     1.69116607     2.23824689
H     -1.77152894     3.48122390     0.75619624
H     -2.22470735     3.68933199    -1.00949306
H     -3.22282650     1.30783722    -0.96918345
H     -2.71281735     1.14900717     0.78787316
      16
Molecule      20119 -1539.78838264   O=C(N1CC1)N1CC1
O     -0.00052020     0.15390361     0.00122701
C     -0.01668990     1.36387677     0.00695008
N      1.02585793     2.15847923    -0.48207863
C      1.79088964     3.06274343     0.36447359
C      2.40404018     1.81872377    -0.20263935
N     -1.08011146     2.12572172     0.50327645
C     -1.86944400     3.01644040    -0.33537482
C     -2.44865360     1.75132132     0.22057334
H      2.02158687     4.03292502    -0.06657022
H      1.55607753     3.07285112     1.42520316
H      2.57607316     0.98182115     0.46817636
H      3.08577834     1.88630692    -1.04525729
H     -2.12625099     3.97616772     0.10421974
H     -1.63505571     3.04231276    -1.39593002
H     -2.59800332     0.91603445    -0.45764392
H     -3.13189130     1.79297129     1.06365485
      22
Molecule      20120 -2078.00764678   CC(C1CC1)C1CC1
C     -0.04585782     1.50323989     0.19102658
C      0.04836869    -0.01225201    -0.04867186
C      0.72679797    -0.30719609    -1.37693738
C      0.41134986    -1.55257105    -2.16358360
C     -0.03545291    -0.20289945    -2.67371560
C      0.76470812    -0.69727114     1.10421752
C      0.04195899    -0.99939426     2.39258639
C      0.46701834    -2.12538347     1.47992306
H      0.95416859     1.94980778     0.24595628
H     -0.58563363     1.99899789    -0.62166900
H     -0.55883672     1.72324148     1.13233417
H     -0.97405958    -0.41635407    -0.09658110
H      1.76346649     0.02295032    -1.41686228
H      1.21905088    -2.05897165    -2.68059289
H     -0.35005305    -2.22048254    -1.77484921
H     -1.09461811     0.02963055    -2.62049158
H      0.46490267     0.21477678    -3.54048016
H      1.80364310    -0.39043837     1.21256955
H      0.56989113    -0.86541892     3.33036470
H     -1.01722007    -0.76671391     2.44487051
H     -0.30876080    -2.64539659     0.92791947
H      1.28739222    -2.76218103     1.79232788
      20
Molecule      20121 -1890.68979518   CC(C1CC1)C1CO1
C      0.29510397     1.82040598     0.02681145
C      0.09341427     0.29742258    -0.00412275
C      0.66185292    -0.31123887    -1.27520231
C      0.17605315    -1.64924345    -1.76653155
C     -0.18060795    -0.39328575    -2.52398916
C      0.70773777    -0.34358312     1.22448034
C     -0.04648422    -0.54647081     2.46729697
O      0.23255578    -1.64071613     1.59046689
H      1.36142470     2.07525234     0.02908005
H     -0.15329262     2.28634875    -0.85535033
H     -0.15589909     2.26674735     0.91877330
H     -0.98270531     0.07962696     0.02641817
H      1.71861063    -0.10018490    -1.42876474
H      0.89633369    -2.32924380    -2.20757384
H     -0.60068754    -2.13912090    -1.19053912
H     -1.20539139    -0.03946821    -2.46629714
H      0.29440679    -0.21449134    -3.48234148
H      1.79231790    -0.23489971     1.30675339
H      0.47148949    -0.56925786     3.42520283
H     -1.09198259    -0.24236357     2.51475749
      21
Molecule      20122 -1950.86983579   CC(C1CC1)N1CC1
C     -0.07908031     1.51932562     0.23833438
C      0.00938061     0.02080424    -0.06329732
C      0.77039232    -0.24089856    -1.34779180
C      0.49684340    -1.45925183    -2.19246472
C      0.08851087    -0.09210487    -2.68328259
N      0.69244230    -0.64551083     1.04938166
C     -0.11435198    -0.96500145     2.22065260
C      0.35369764    -2.03950274     1.30137521
H      0.92362936     1.93971186     0.36382561
H     -0.57756520     2.04731716    -0.57936489
H     -0.63974375     1.70300181     1.16006042
H     -1.01857260    -0.37591510    -0.18381100
H      1.80742981     0.08053010    -1.29890885
H      1.33518470    -1.95303306    -2.67114551
H     -0.29243361    -2.13429756    -1.87848635
H     -0.97150961     0.14268134    -2.68999622
H      0.64379732     0.35499542    -3.50023833
H      0.36133812    -0.80940783     3.18493496
H     -1.17621706    -0.72186578     2.19310983
H     -0.39864259    -2.50741393     0.66880961
H      1.17976738    -2.68851963     1.57818392
      18
Molecule      20123 -1702.33592545   CC(C1CO1)C1CO1
C     -0.10916153     1.71404513    -0.10777111
C     -0.11100717     0.18933908     0.05935411
C      0.38479732    -0.56445436    -1.16560670
C      0.32482219    -0.05850720    -2.54163816
O      1.55689095    -0.05769711    -1.81580350
C      0.73932803    -0.21984698     1.24901907
C      0.16746890    -0.43356035     2.58262878
O      0.53080795    -1.54132863     1.75487267
H      0.87119024     2.06200639    -0.44493386
H     -0.85560551     2.03694265    -0.83844026
H     -0.34220627     2.20412954     0.84190050
H     -1.13231733    -0.16143600     0.25986481
H      0.39620185    -1.64690150    -1.03102011
H      0.27124766    -0.76554252    -3.36853768
H     -0.09236031     0.92449590    -2.74951975
H      1.79024982     0.06700776     1.18091392
H      0.78243561    -0.29134426     3.46998639
H     -0.90296638    -0.29585478     2.73397764
      19
Molecule      20124 -1762.97530299   CC(N1CC1)C1OC1
C     -0.51029426     1.91480728    -0.33580442
C     -0.11202550     0.45328192    -0.12385147
N     -1.30809200    -0.36255774     0.08728287
C     -1.15048989    -1.56732710     0.89500888
C     -1.85914978    -0.37532681     1.43723572
C      0.61914519    -0.08343763    -1.33859657
O      1.94978928     0.39741922    -1.53176791
C      1.76891826    -0.98873398    -1.23249051
H      0.37683070     2.51882822    -0.54345620
H     -1.20279473     2.00264260    -1.17880696
H     -1.00505799     2.31689329     0.55324562
H      0.57795168     0.39264457     0.73862437
H     -1.70586906    -2.43904176     0.56122664
H     -0.16501975    -1.78412447     1.30433123
H     -1.34251447     0.19843671     2.20555780
H     -2.94285794    -0.35784495     1.50831160
H      0.01464233    -0.12305801    -2.24614573
H      2.11955702    -1.30120658    -0.24938669
H      1.99603501    -1.67681064    -2.04547575
      20
Molecule      20125 -1892.34202761   OC(C1CC1)C1CC1
O     -0.21527071     1.50491826     0.11797889
C     -0.08914922     0.08801504    -0.00594498
C      0.69769605    -0.30242336    -1.23920524
C      0.31887856    -1.53263234    -2.02714442
C      0.07675726    -0.16108311    -2.60411874
C      0.49485451    -0.54104056     1.25264381
C      1.56182564     0.16478051     2.05298160
C      0.16695054     0.01283299     2.61114254
H      0.63072821     1.89567207    -0.12282257
H     -1.12095486    -0.27059229    -0.12580235
H      1.76410676    -0.09666208    -1.16193053
H      1.11371867    -2.13931411    -2.44635244
H     -0.54302806    -2.10188233    -1.69392015
H     -0.94575125     0.19833440    -2.65057508
H      0.70239577     0.17052815    -3.42528921
H      0.59219934    -1.62104569     1.17883917
H      2.36400775    -0.42809971     2.47793843
H      1.85983253     1.16180057     1.74639265
H     -0.44553652     0.90660186     2.63873549
H      0.00743652    -0.68091180     3.42910787
      19
Molecule      20126 -1768.46224579   OC(C1CC1)C1CN1
O     -0.71612768     1.07899250     0.29047428
C     -0.31539905    -0.25080200    -0.04614601
C      0.68334290    -0.28280605    -1.18012546
C      0.65364457    -1.40517403    -2.18941471
C      0.22845557    -0.01782114    -2.59333963
C      0.20324284    -0.99253257     1.17988584
C      0.98982227    -0.28877449     2.22097316
N     -0.39144021    -0.73098227     2.49396542
H      0.03665294     1.66116753     0.14773880
H     -1.23843770    -0.74668477    -0.37800550
H      1.67084847     0.08435524    -0.90587417
H      1.59945366    -1.78628832    -2.55720371
H     -0.11716428    -2.16139450    -2.08286029
H     -0.82918754     0.16497812    -2.75033643
H      0.88077697     0.55196102    -3.24541595
H      0.41923838    -2.04241113     0.99040867
H      1.76370041    -0.81616693     2.77120044
H      1.16550075     0.77704934     2.10026473
H     -0.99916983     0.08162760     2.39485320
      18
Molecule      20127 -1703.03308847   OC(C1CC1)C1CO1
O      0.37833040     1.69587661     0.03006442
C      0.19001219     0.28210578    -0.01239175
C      0.71286906    -0.33233348    -1.28965792
C      0.08100997    -1.58606990    -1.83994221
C     -0.10948843    -0.27162701    -2.55160661
C      0.81320000    -0.35699961     1.21555053
C      0.06506444    -0.51063699     2.46508246
O      0.29539747    -1.63050314     1.60279233
H      1.24955383     1.88904609    -0.33122352
H     -0.89418569     0.12442821     0.04330413
H      1.79328235    -0.25003837    -1.40658273
H      0.73064072    -2.32883333    -2.28867843
H     -0.75700329    -2.00343197    -1.29348144
H     -1.08116734     0.20731170    -2.49225183
H      0.40530577    -0.11501544    -3.49295100
H      1.90189215    -0.27710175     1.27473744
H      0.59465470    -0.53739603     3.41601465
H     -0.96626611    -0.16402377     2.51624140
      18
Molecule      20128 -1643.20570819   OC(C1CN1)C1CN1
O      0.06283245     1.50633831    -0.21921174
C     -0.01617749     0.10218730    -0.00257712
C      0.49118666    -0.58447100    -1.25831874
C      0.25847008     0.00373557    -2.59696919
N      1.61374337    -0.00619287    -2.00873519
C      0.78242122    -0.30314388     1.22149700
C      0.15111971    -0.22342838     2.56554674
N      0.44595690    -1.53050505     1.95433228
H     -0.07593093     1.94198662     0.62749655
H     -1.06675040    -0.20255339     0.16301775
H      0.53365630    -1.66774717    -1.16190219
H      0.12614738    -0.64706444    -3.45664292
H     -0.26880783     0.95111945    -2.64482894
H      1.79354920     0.92201033    -1.62975532
H      1.85231718    -0.12417912     1.13565502
H      0.74972065     0.02012527     3.43832070
H     -0.88698756     0.09880191     2.62386308
H     -0.41119846    -1.93369407     1.58010456
      17
Molecule      20129 -1577.82988918   OC(C1CN1)C1CO1
O      1.14976602     1.81515706     0.43469269
C      0.52456550     0.57987261     0.09465170
C      1.03676608     0.02357918    -1.21375526
C      0.11386798    -0.67370325    -2.14172123
N      0.65886937     0.64912470    -2.48753333
C      0.68427361    -0.42308609     1.22256674
C     -0.28534926    -0.50723996     2.31684391
O     -0.27389648    -1.48078641     1.26697806
H      2.09275569     1.73347205     0.25527587
H     -0.54430644     0.80660793    -0.00673999
H      2.07845743    -0.30125175    -1.18232208
H      0.47745988    -1.49419455    -2.75291988
H     -0.92810090    -0.75710594    -1.84529362
H     -0.03591969     1.37389992    -2.31993400
H      1.71243542    -0.73676912     1.42009904
H      0.02974478    -0.87047768     3.29354251
H     -1.14321239     0.16372668     2.32353138
      16
Molecule      20130 -1517.76782035   OC(C1CO1)C1CO1
O      0.07370154     1.62762104    -0.13155657
C     -0.00976926     0.22870871     0.04864945
C      0.48259487    -0.50430276    -1.19131211
C      0.27264491     0.04196992    -2.53340756
O      1.54733636     0.17138073    -1.87956696
C      0.78308816    -0.21003878     1.26841041
C      0.14072996    -0.40912583     2.56876628
O      0.49621477    -1.52660956     1.74672238
H      0.89270990     1.77620090    -0.62703249
H     -1.06398120    -0.02470493     0.21612168
H      0.62615263    -1.57705968    -1.07094965
H      0.26393250    -0.62701128    -3.39122781
H     -0.27970922     0.97158702    -2.64638580
H      1.84443103     0.04414486     1.24224187
H      0.72166488    -0.30077211     3.48288791
H     -0.92793798    -0.22468366     2.67041781
      20
Molecule      20131 -1936.20744954   C1CC1C1CC2CC12
C     -0.20985264     1.38682710    -0.21757228
C      1.23166073     1.21889481     0.19567683
C      0.34807639     0.00635156     0.03123126
C     -0.09201091    -0.77931808     1.23863843
C     -1.35018724    -1.71826541     1.13879881
C     -0.49673040    -2.88801559     1.64365309
C      0.65034707    -3.12314850     0.70369283
C      0.74256971    -1.99118075     1.69112377
H     -0.90259891     1.79096812     0.51384461
H     -0.42219913     1.68409430    -1.23864961
H      2.00401025     1.40065840    -0.54356045
H      1.50746032     1.51150691     1.20389653
H      0.53287060    -0.59167284    -0.85743128
H     -0.22751108    -0.08832587     2.07812874
H     -2.14755542    -1.42070905     1.82329898
H     -1.78078146    -1.84530227     0.13934804
H     -0.81846785    -3.64005783     2.35356705
H      1.27629116    -3.97964656     0.93370061
H      0.53683699    -2.93613410    -0.36197032
H      1.53328897    -1.95789021     2.43166644
      18
Molecule      20132 -1749.10797124   C1CC1C1CC2OC12
C     -0.18294644     1.34905897    -0.24618103
C      1.25044045     1.16230275     0.18611806
C      0.33603306    -0.03272752     0.06569922
C     -0.12856145    -0.76323895     1.29476892
C     -1.40713325    -1.68717936     1.19712111
C     -0.52832241    -2.86773210     1.62579194
O      0.52484295    -2.97982771     0.65928814
C      0.66861484    -2.01707623     1.71108448
H     -0.86851226     1.80538119     0.46096746
H     -0.38124363     1.60442358    -1.28127327
H      2.03376082     1.28801927    -0.55301522
H      1.52534806     1.49460555     1.18228356
H      0.50903109    -0.68527132    -0.78469884
H     -0.22975429    -0.07087491     2.13773092
H     -2.17386696    -1.42012132     1.92817888
H     -1.86154414    -1.78678207     0.20837492
H     -0.79732597    -3.76698110     2.16743577
H      1.55689061    -2.09216524     2.32850616
      18
Molecule      20133 -1745.05237754   C1CC1C1OC2CC12
C     -0.18961027     1.31744639    -0.32412577
C      1.16921168     0.99360034     0.24605983
C      0.17788847    -0.11216650    -0.01799205
C     -0.42150387    -0.86758384     1.13859874
O     -0.89436048    -0.01897728     2.22941991
C     -2.13910655    -0.72596210     2.25043727
C     -2.90235486    -0.53577670     0.97893301
C     -1.78694159    -1.56021211     1.04334904
H     -0.88816973     1.80799190     0.34202379
H     -0.26031219     1.61679677    -1.36396530
H      2.03922856     1.07107693    -0.39639063
H      1.34432505     1.26577441     1.28122369
H      0.39057121    -0.75434421    -0.86960187
H      0.32117942    -1.56973098     1.54345832
H     -2.56138921    -0.97162144     3.21766514
H     -3.89691380    -0.97210593     0.97294487
H     -2.79943879     0.37841887     0.40572652
H     -1.93856247    -2.61306758     0.84852358
      19
Molecule      20134 -1808.70066298   C1C2CC(C12)N1CC1
C      0.13716447     1.49726862     0.08092765
C      1.44030077     0.75287195    -0.00183799
C      1.72504636     0.04257360     1.32628147
C      0.36024808    -0.71193757     1.19735282
C      0.11082018     0.00975639    -0.13339548
N      0.54886959    -2.14260293     1.03145459
C      0.45316600    -2.94549374     2.24712275
C     -0.63524348    -2.97352220     1.23147963
H     -0.19447715     1.92566751     1.02530442
H     -0.11844552     2.09442655    -0.78869016
H      2.17513504     0.97398993    -0.76609011
H      2.54874960    -0.67070020     1.26244941
H      1.86368299     0.68299467     2.20395021
H     -0.38113133    -0.48727381     1.98610506
H     -0.34234921    -0.44769203    -1.00420917
H      1.15599467    -3.76964303     2.32780123
H      0.24433414    -2.43036597     3.18364286
H     -1.56940800    -2.47804803     1.49191317
H     -0.74060738    -3.81811360     0.55664563
      18
Molecule      20135 -1681.25035228   C1CN1C1CC2NC12
C      1.16147155    -0.95244476    -0.42191350
C      0.00553200    -0.19197164    -0.97428772
N      0.54701721     0.12502285     0.34648267
C     -0.19352184    -0.23585804     1.53493812
C     -1.35501029     0.71181161     1.99643770
C     -2.22273023    -0.53348182     2.20283842
N     -2.39379992    -1.14020831     0.86466103
C     -1.16836906    -1.43525988     1.65653568
H      0.97160124    -1.97803096    -0.10868934
H      2.17202800    -0.76671999    -0.77608377
H      0.17590112     0.57198818    -1.72862627
H     -0.95373919    -0.69396982    -1.02559359
H      0.53622271    -0.32436837     2.34744141
H     -1.11830324     1.26684304     2.90562630
H     -1.73028110     1.39426981     1.23107758
H     -2.94151041    -0.72169830     2.99010351
H     -3.00846039    -1.94665866     0.97392817
H     -0.92771557    -2.45612940     1.92973648
      17
Molecule      20136 -1619.51157815   C1CN1C1CC2OC12
C      1.19025371    -0.92489759    -0.41038496
C     -0.01129800    -0.23961383    -0.96348140
N      0.53479374     0.14272960     0.33851800
C     -0.17640583    -0.22003083     1.54206880
C     -1.36982637     0.69638684     1.99017241
C     -2.20448254    -0.57500402     2.17792511
O     -2.31148733    -1.20083807     0.89649467
C     -1.12711183    -1.44407005     1.67032728
H      1.05965299    -1.94967625    -0.06621831
H      2.18356664    -0.69689110    -0.78713182
H      0.10591917     0.50801398    -1.74338683
H     -0.94347423    -0.79268819    -0.98805041
H      0.55976882    -0.27822734     2.35204965
H     -1.16148728     1.25223726     2.90621561
H     -1.75536750     1.37256041     1.22457542
H     -2.98567609    -0.78727657     2.89783561
H     -0.89537320    -2.47899929     1.89725873
      18
Molecule      20137 -1684.38036951   C1NC1C1CC2CN12
C      0.13030088     1.58799766     0.01361415
N      1.32343022     0.72917713     0.04972627
C     -0.00828333     0.10851314    -0.05293656
C     -0.46262231    -0.67888279     1.14188367
C     -1.97620872    -0.98268368     1.34794220
C     -1.57901410    -2.45610781     1.37217436
C     -0.88005742    -2.82979432     0.13118109
N     -0.10089703    -2.15248852     1.18728565
H     -0.08073189     2.11024175     0.94324821
H     -0.08500549     2.16239698    -0.88360806
H      1.78294672     0.72732390    -0.85670757
H     -0.29316126    -0.29259273    -1.02386113
H     -0.02338491    -0.22026244     2.03098559
H     -2.35715554    -0.60346168     2.29755575
H     -2.66664554    -0.68756559     0.55098651
H     -1.91885476    -3.18931850     2.09628662
H     -0.58375805    -3.86653396     0.00492071
H     -1.11332373    -2.31681479    -0.79916796
      17
Molecule      20138 -1620.62603497   C1NC1C1OC2CC12
C      0.02505370     1.51260862     0.01207176
N      1.24467284     0.69280727     0.08892152
C     -0.06733619     0.03258540    -0.04892878
C     -0.49419210    -0.76637972     1.14692968
O     -1.94171232    -0.94033331     1.25480732
C     -1.76920243    -2.35005194     1.42696195
C     -1.19672567    -2.96783207     0.19392393
C     -0.28032515    -2.28105662     1.19114447
H     -0.23409352     2.03095065     0.93118444
H     -0.17828181     2.07297073    -0.89634611
H      1.72508538     0.69623471    -0.80641890
H     -0.31779083    -0.40270892    -1.01360713
H     -0.11323374    -0.28316335     2.05480418
H     -2.37706791    -2.84999673     2.17165348
H     -1.12196256    -4.05102585     0.20128720
H     -1.41601604    -2.53085819    -0.77610802
H      0.54081240    -2.78466696     1.68168505
      18
Molecule      20139 -1748.15980443   C1OC1C1CC2CC12
C      0.18346658     1.51566927    -0.01379227
O      1.24796963     0.56814611    -0.09553246
C     -0.09738581     0.07446683    -0.06025210
C     -0.49478947    -0.69902063     1.16590197
C     -2.01907417    -0.97387389     1.43069832
C     -1.71710205    -2.47606069     1.51123685
C     -1.12103789    -2.94366325     0.21594211
C     -0.24171642    -2.21656295     1.19751125
H      0.10275125     2.04742495     0.93410426
H      0.02986589     2.12870356    -0.90112984
H     -0.43385115    -0.33734094    -1.01325599
H     -0.04035971    -0.21607812     2.03549064
H     -2.35723465    -0.53450595     2.37115565
H     -2.71498081    -0.67493297     0.63867440
H     -2.15068911    -3.16443032     2.22592626
H     -0.93422487    -4.01033501     0.14426276
H     -1.41940228    -2.48781107    -0.72571300
H      0.64077945    -2.68423440     1.61663227
      17
Molecule      20140 -1620.31102521   C1OC1C1CC2CN12
C     -0.17221743     0.23265183    -0.95034695
O     -1.40489314     0.64740531    -0.36207841
C     -0.22998055     0.66752219     0.45267660
C     -0.24298646    -0.24284501     1.65364431
C     -0.34010555    -1.78927751     1.53321592
C      0.99089806    -1.82798436     2.27930430
C      2.01949240    -1.04191887     1.57577485
N      1.05564628    -0.31509887     2.42933444
H     -0.10727265    -0.82457895    -1.19939639
H      0.23911990     0.90733539    -1.70051244
H      0.14072180     1.66990090     0.67959096
H     -1.00326328     0.13883468     2.34184927
H     -1.17871051    -2.19397318     2.10103023
H     -0.34802592    -2.23890687     0.53673170
H      1.22707827    -2.48472948     3.11004086
H      3.02139305    -1.03340681     1.99329831
H      1.97867166    -0.92835645     0.49586905
      17
Molecule      20141 -1623.13481782   C1OC1C1CC2NC12
C      0.14258270     1.49956883    -0.03501843
O      1.22961834     0.57524282    -0.06966914
C     -0.10656587     0.05254728    -0.02387736
C     -0.48939958    -0.67779143     1.23101245
C     -2.01772929    -0.97023353     1.49436684
C     -1.68472318    -2.46527941     1.52889527
N     -1.10465282    -2.77917814     0.20020975
C     -0.24615213    -2.19784193     1.26330041
H      0.04388800     2.07024679     0.88843126
H     -0.01795253     2.07114463    -0.94841214
H     -0.43168417    -0.42296728    -0.94821212
H     -0.03178491    -0.18491947     2.09276088
H     -2.35185394    -0.56955767     2.45332001
H     -2.71517502    -0.67083355     0.70772600
H     -2.15449519    -3.23849158     2.12369507
H     -0.91392816    -3.78051631     0.18093301
H      0.64290672    -2.71529413     1.60142019
      16
Molecule      20142 -1560.97498484   C1OC1C1CC2OC12
C      0.14466341     1.50291435    -0.03946818
O      1.22776845     0.57350167    -0.07426012
C     -0.10806533     0.05682809    -0.01304496
C     -0.48507748    -0.66482774     1.24864268
C     -2.01155636    -0.97215885     1.50454656
C     -1.66059612    -2.46546624     1.51376589
O     -1.06035372    -2.76133772     0.24669366
C     -0.23681477    -2.18817592     1.26941596
H      0.05485339     2.08167880     0.87963374
H     -0.02142529     2.06555440    -0.95721632
H     -0.44326690    -0.42424955    -0.93166963
H     -0.02889152    -0.16967501     2.11017954
H     -2.35160730    -0.59180596     2.47014952
H     -2.71381671    -0.66921342     0.72375171
H     -2.14590983    -3.28318284     2.03288688
H      0.65901737    -2.73040291     1.54763973
      16
Molecule      20143 -1555.94047637   C1OC1C1OC2CC12
C     -0.42841436     0.94686912    -0.41375694
O      0.47868450     1.38922220     0.60000703
C      0.47356946     0.00386878     0.25789748
C      0.01089092    -0.94541018     1.33261677
O     -1.36184519    -0.74638021     1.77813318
C     -1.64115649    -2.13277911     1.55947483
C     -1.52139864    -2.49257366     0.11435938
C     -0.27554530    -2.40685008     0.97651767
H     -1.47674297     0.96065133    -0.12824837
H     -0.20012861     1.28311172    -1.42437358
H      1.36766063    -0.33473451    -0.27103456
H      0.68065686    -0.86548060     2.19884457
H     -2.24099746    -2.64875125     2.29946647
H     -1.81263020    -3.50861915    -0.13416012
H     -1.73235351    -1.75378703    -0.65176992
H      0.40340199    -3.23483404     1.12579118
      14
Molecule      20144 -1509.25753694   O=C1C2C3C2C2C3C12
O      0.00431826     0.03232420     0.18890105
C     -0.01427640     1.22711079     0.04134606
C     -1.19932428     2.14450661    -0.05837713
C     -0.82082800     3.49964047     0.52498444
C     -0.83830273     3.31512729    -0.96349569
C      0.72405416     3.33702418    -0.98444586
C      0.74154159     3.52120572     0.50407510
C      1.14170308     2.17702938    -0.09004977
H     -2.21213026     1.77169913    -0.00025684
H     -1.47295470     4.07599042     1.16562450
H     -1.50671810     3.71948204    -1.71021338
H      1.36062441     3.75970994    -1.74863380
H      1.39441786     4.11553497     1.12728814
H      2.16567393     1.83251506    -0.05950662
      13
Molecule      20145 -1387.41088579   O=C1C2C3C2C2C3N12
O     -0.00972335     0.01827061     0.09089021
C     -0.04784252     1.20974986     0.02650735
C     -1.22412348     2.13671164    -0.00768995
C     -0.80351553     3.42799103     0.66739460
C     -0.82420737     3.34608168    -0.83078915
C      0.74140408     3.27143669    -0.83522922
C      0.76171353     3.35149394     0.63713698
N      1.11970920     2.07715484    -0.03699987
H     -2.24036170     1.77272902     0.02629000
H     -1.42539261     3.98875588     1.34871540
H     -1.46545562     3.83015461    -1.55180323
H      1.42281929     3.62275726    -1.59788856
H      1.46331300     3.78238614     1.33820525
      13
Molecule      20146 -1383.34901700   O=C1C2C3C2N2C3C12
O      0.00979114     0.03131969     0.15619952
C     -0.01784788     1.22689495     0.03914172
C     -1.19503390     2.15152426    -0.06223749
C     -0.82233346     3.48843469     0.58075816
C     -0.76623776     3.33173774    -0.89996417
N      0.76689206     3.35724448    -0.91296468
C      0.72549284     3.48337941     0.56674068
C      1.13554684     2.19091528    -0.05044146
H     -2.21460415     1.79544629    -0.06315881
H     -1.48550128     4.05598138     1.21635500
H     -1.32387476     3.76878084    -1.71608398
H      1.38718189     4.14846326     1.10841046
H      2.16197940     1.85391249    -0.10037311
      12
Molecule      20147 -1264.52821651   O=C1N2C3C2C2C3N12
O      0.00466114     0.01717965     0.16192274
C     -0.01388102     1.19494023     0.02458824
N     -1.20002384     2.02744379    -0.07213083
C     -0.83316902     3.33338947     0.51752702
C     -0.83362074     3.16262175    -0.94671368
C      0.74037781     3.18702086    -0.95004121
C      0.74083035     3.35777474     0.51420116
N      1.14547660     2.06379049    -0.07710069
H     -1.51448671     3.81679296     1.20238497
H     -1.51539050     3.47549883    -1.72401751
H      1.40883042     3.52082940    -1.73019898
H      1.40973366     3.86209534     1.19620730
      18
Molecule      20148 -1811.04817590   CC1C2C3C2C2C3C12
C      0.07481456     1.55389691     0.01776520
C      0.00564814     0.02505631     0.00543949
C      0.82037004    -0.62339269    -1.10325382
C      2.25154696    -0.86144191    -0.65224878
C      1.27196754    -2.01526537    -0.71331689
C      1.18669603    -2.02390584     0.83605677
C      2.16637377    -0.87009063     0.89567367
C      0.69421167    -0.63617256     1.18954832
H      1.11413086     1.89313279     0.07684107
H     -0.36842270     1.97816749    -0.88945100
H     -0.46553718     1.96833365     0.87553437
H     -1.04272763    -0.29665114    -0.05404031
H      0.62808799    -0.40323412    -2.14747048
H      3.12782933    -0.66523724    -1.25441933
H      1.25439999    -2.87419662    -1.37000791
H      1.09769420    -2.89007638     1.47726031
H      2.97117991    -0.68114760     1.59249775
H      0.38839318    -0.42751841     2.20874858
      17
Molecule      20149 -1688.31987396   CC1C2C3C2C2C3N12
C      0.04251746     1.54197906     0.02833827
C      0.01048393     0.01889385    -0.01882792
C      0.78509826    -0.60329994    -1.17160123
C      2.22377272    -0.78932897    -0.74112223
C      1.27235637    -1.96956320    -0.75650997
C      1.19661438    -1.90875054     0.79887029
C      2.13160224    -0.75170008     0.81174015
N      0.70543654    -0.56674115     1.14277658
H      1.07443901     1.90700274     0.01285336
H     -0.48232460     1.96842200    -0.83236425
H     -0.43688674     1.90847272     0.94017812
H     -1.02655085    -0.33778905    -0.00431968
H      0.55065909    -0.40121380    -2.20982515
H      3.09266343    -0.59123087    -1.35122809
H      1.27320744    -2.85254874    -1.37871073
H      1.04904995    -2.73212453     1.48569090
H      2.89483650    -0.44169295     1.51339777
      17
Molecule      20150 -1687.74068272   CC1C2C3C2N2C3C12
C      0.05265077     1.56063444     0.01110148
C      0.02005059     0.03059828     0.00278411
C      0.81778241    -0.62003254    -1.11395616
C      2.27203927    -0.82115224    -0.69573238
C      1.30199754    -1.96969812    -0.66468916
N      1.24793605    -1.97912463     0.85203143
C      2.19385934    -0.81470346     0.83904305
C      0.75972117    -0.60107042     1.16570679
H      1.08421041     1.92699464     0.01359266
H     -0.44981468     1.96912960    -0.87153124
H     -0.45248141     1.96267516     0.89545498
H     -1.01989533    -0.31960999    -0.01914411
H      0.59050006    -0.45423112    -2.15997288
H      3.13393826    -0.63463128    -1.31957641
H      1.24331469    -2.89836798    -1.21569684
H      3.02262521    -0.74602782     1.53364640
H      0.43342629    -0.45984666     2.19054131
      16
Molecule      20151 -1624.72618184   OC1C2C3C2C2C3C12
O      0.03340672     1.41936507     0.02635539
C      0.03820146     0.00316595    -0.02327341
C      0.60979988    -0.66535081     1.21595837
C     -0.49003125    -0.88432873     2.24570954
C      0.01701397    -2.03994046     1.41037694
C     -1.30015233    -2.01531856     0.58052156
C     -1.80381764    -0.85978393     1.41800177
C     -1.34376635    -0.62883236    -0.01482628
H     -0.46004268     1.66857452     0.81664458
H      0.60200705    -0.25479327    -0.92582575
H      1.62041960    -0.45725532     1.54556762
H     -0.38381184    -0.70162943     3.30586976
H      0.57721366    -2.91470261     1.70993103
H     -1.83533458    -2.86960119     0.18994963
H     -2.80078771    -0.65648127     1.78313224
H     -2.07137577    -0.38824546    -0.78033351
      15
Molecule      20152 -1500.24712847   OC1C2C3C2N2C3C12
O      0.05881619     1.42057933     0.01828054
C      0.03286274     0.00672670     0.01882602
C     -1.34006898    -0.62239242    -0.13414687
C     -1.67748745    -0.79767668    -1.61531559
C     -1.19742517    -1.95981773    -0.79371988
N      0.16065759    -1.98048803    -1.48743326
C     -0.29538976    -0.80124486    -2.29287900
C      0.69430376    -0.62260897    -1.19515898
H     -0.38200124     1.71366782    -0.78793310
H      0.51840648    -0.29730310     0.95138243
H     -2.13429512    -0.44611574     0.57955929
H     -2.63971959    -0.59763712    -2.06332061
H     -1.66345081    -2.88800254    -0.49311127
H     -0.08751479    -0.72294455    -3.35329833
H      1.75000884    -0.48272826    -1.39689057
      17
Molecule      20153 -1705.39126906   C1C2C3C4C1CC2N34
C     -0.06209372     1.58342965     0.00252113
C      1.45965226     1.81287640     0.03204834
C      1.92017315     0.98838947     1.24406212
C      1.11862387    -0.24690503     1.03844195
C      0.03329579     0.03774709    -0.03717313
C      0.84852207    -0.16471557    -1.33835639
C      2.05232936     0.62758391    -0.83633650
N      2.47927663    -0.12031034     0.41385440
H     -0.54774881     1.96395766     0.90672035
H     -0.56548748     1.99898820    -0.87709464
H      1.84491052     2.81955501    -0.11160871
H      2.37611126     1.31945013     2.17118500
H      1.01923893    -1.01753978     1.79226883
H     -0.89290286    -0.52509899     0.06791379
H      1.11246760    -1.20749864    -1.53518469
H      0.35977140     0.26286611    -2.21904868
H      2.87974802     0.82852918    -1.51409001
      17
Molecule      20154 -1703.99694302   C1C2C3C4C2CC1N34
C     -0.03093611     1.59736284     0.00722137
C      1.49634312     1.75775872     0.02491048
C      1.88748519     0.90481506     1.24157306
C      2.38906609    -0.19289766     0.38838663
C      2.04125798     0.56509867    -0.90205870
C      0.77793460    -0.17302909    -1.36876968
C      0.02619246     0.05763338    -0.04280077
N      1.04969109    -0.30427823     1.02447067
H     -0.49647308     1.98623661     0.91795603
H     -0.53140773     2.02875160    -0.86493636
H      1.93357121     2.74574237    -0.10222222
H      2.13175956     1.21362556     2.25214188
H      3.12869134    -0.96815112     0.55637260
H      2.82598614     0.79250405    -1.62034151
H      0.26847040     0.27800606    -2.22564845
H      0.97243374    -1.22876973    -1.58082371
H     -0.90156863    -0.48991837     0.11631115
      18
Molecule      20155 -1827.82903412   C1C2C3C4C3C1CC24
C     -0.05190949     1.57830723     0.01161940
C      1.46875579     1.80099744     0.03477955
C      1.93920005     0.99732504     1.26308487
C      2.49729826    -0.09703786     0.39294578
C      1.12871979    -0.27032555     1.03532496
C      0.04108805     0.03282316    -0.04353370
C      0.83031747    -0.15163494    -1.36387582
C      2.06293822     0.63587541    -0.89162226
H     -0.53159653     1.95202622     0.92198143
H     -0.56022158     2.00245064    -0.86093639
H      1.85532507     2.80792651    -0.11113861
H      2.25833968     1.36365160     2.23125945
H      3.34109917    -0.75950087     0.54311367
H      0.97886333    -0.98290918     1.83541706
H     -0.89004733    -0.52382155     0.05933327
H      1.07408170    -1.19651023    -1.58145142
H      0.31639334     0.28350661    -2.22768480
H      2.82345299     0.90954174    -1.62056546
      16
Molecule      20156 -1641.87727064   C1C2C3C4C3C1OC24
C     -0.04956580     1.57660019     0.00588422
C      1.47315575     1.77223309     0.03922137
C      1.93762454     0.97663938     1.27735100
C      2.45858236    -0.15561736     0.42752651
C      1.09595387    -0.27526406     1.07682758
C      0.06138256     0.03838103    -0.04804150
O      0.80799971    -0.13785871    -1.26631198
C      1.98458507     0.54605445    -0.85815762
H     -0.53469845     1.94945360     0.91266302
H     -0.54408967     1.97636705    -0.88278338
H      1.89210117     2.75755025    -0.15046278
H      2.27585730     1.35229273     2.23420933
H      3.27940642    -0.84621252     0.57089307
H      0.91288358    -0.98051396     1.87513393
H     -0.84848385    -0.55766216    -0.07260920
H      2.65954942     0.71390401    -1.69376235
      15
Molecule      20157 -1517.95042561   C1C2C3OC1C1C3N21
C     -0.03827714     1.57251350     0.00175432
C      1.47738872     1.73364165    -0.02116499
C      1.98160247     0.54021687     0.89167208
O      0.80167147    -0.14997456     1.28435044
C      0.06154833     0.03382142     0.06410175
C      1.10440183    -0.25493477    -1.05084603
C      2.43504686    -0.12473031    -0.41753927
N      1.91658705     0.99016220    -1.27172154
H     -0.53146354     1.98592907     0.88383021
H     -0.49670977     1.95055678    -0.91559809
H      1.92541354     2.71910958     0.07812668
H      2.65674883     0.69335737     1.72931996
H     -0.84663630    -0.56405991     0.07207372
H      0.90955895    -0.87100054    -1.91827958
H      3.32669164    -0.69610172    -0.64765164
      14
Molecule      20158 -1457.17613354   O1C2C3C4C3C1OC24
O     -0.05033617     1.46423361    -0.00238074
C      1.34380058     1.73149026     0.04707668
C      1.87873714     0.99288900     1.28746420
C      2.45654452    -0.11740747     0.43583365
C      1.09778060    -0.28573901     1.07899744
C      0.06864453     0.04706610    -0.05312517
O      0.79949181    -0.16877088    -1.25494477
C      1.95831478     0.55065625    -0.85865995
H      1.56903887     2.77529493    -0.15044113
H      2.18148626     1.39588886     2.24448970
H      3.30766015    -0.76812154     0.58461874
H      0.90588158    -0.99352504     1.87156797
H     -0.90026970    -0.44291603    -0.07170033
H      2.61747002     0.76066057    -1.69573000
      18
Molecule      20159 -1806.04002283   C1C2CC3=CCC1C23
C     -0.03756391     1.54217546    -0.05428388
C      1.52891501     1.61052221     0.08796625
C      2.13358675     1.76409015     1.53685874
C      1.50516859     0.39929410     1.76011088
C      0.38677756     0.02955158     2.39053086
C     -0.57788226    -0.62149626     1.39656309
C     -0.04396765    -0.03854189     0.06321590
C      1.48065580     0.06375537     0.27221565
H     -0.61810883     2.08328040     0.69738683
H     -0.35941400     1.87918667    -1.04237925
H      2.06429713     2.10920172    -0.72320748
H      3.22743946     1.77554538     1.46811664
H      1.79914246     2.58035301     2.18298820
H      0.06488539     0.39064977     3.36158732
H     -0.56949896    -1.72120799     1.39346881
H     -1.61061249    -0.31720153     1.60647017
H     -0.41728474    -0.54253425    -0.83249975
H      2.21287769    -0.63143222    -0.14124517
      17
Molecule      20160 -1675.42392686   C1C2CC=C3CN1C23
C     -0.02052887     1.47975475    -0.17204564
C      1.53220426     1.59575632     0.07766584
C      1.95327404     2.29650155     1.39437504
C      1.19807623     1.43603646     2.41530084
C      0.94039799     0.23174819     1.89077349
C     -0.37983926    -0.41933556     1.49653683
N     -0.04126136    -0.02127630     0.06796623
C      1.42288952     0.11224447     0.45862329
H     -0.65362709     2.05781168     0.50913709
H     -0.32362983     1.69033044    -1.19989888
H      2.11120807     1.87571102    -0.80491167
H      3.04564342     2.31519948     1.51661701
H      1.61451614     3.33791437     1.44143849
H      0.69392431     1.86479654     3.27457776
H     -0.42605595    -1.51119921     1.53894087
H     -1.29565006     0.00826941     1.91530096
H      2.11772825    -0.66800567     0.14227669
      15
Molecule      20161 -1500.30172179   C1C2CN=C3OC1C23
C     -0.05115075     1.53262383    -0.14372477
C      1.52282399     1.67463622     0.05108552
C      2.00827939     2.16480153     1.44990443
N      1.31086863     1.24413469     2.40970466
C      1.06564655     0.23235832     1.69202321
O     -0.12937593    -0.44819019     1.52479212
C      0.01198584    -0.02831887     0.09551305
C      1.52653428     0.14861639     0.24657414
H     -0.69849800     2.09504372     0.53062675
H     -0.33896146     1.74083698    -1.17681210
H      2.04648142     2.11286241    -0.79981331
H      3.10390258     2.13842673     1.53308869
H      1.68150774     3.18246525     1.68446292
H     -0.52706034    -0.71401047    -0.55484024
H      2.29141531    -0.56277493    -0.05658531
      16
Molecule      20162 -1615.66431760   C1C2OC3CC=C1C23
C     -0.12497112     1.37227309     0.11323347
C      1.45232002     1.33811864    -0.00214438
O      2.14031580     0.40340042     0.87691593
C      2.21090725    -0.65065035    -0.15345844
C      1.31959124    -1.87037933     0.16889011
C     -0.05138625    -1.19720059     0.20761997
C     -0.01385782    -0.03592139    -0.45496232
C      1.36564910     0.23381279    -1.06894921
H     -0.59236462     1.48481767     1.09367751
H     -0.49536150     2.14282117    -0.57350345
H      1.98301356     2.29093378    -0.08562859
H      3.25398061    -0.87540157    -0.39994233
H      1.45336821    -2.66191296    -0.58248021
H      1.55973338    -2.30763881     1.14412469
H     -0.79110715    -1.45227031     0.95890186
H      1.50366056     0.35762591    -2.14091916
      18
Molecule      20163 -1826.72524497   C1C2CC3C=CC1C23
C     -0.03898427     1.54715785     0.00671181
C      1.51391924     1.57398116     0.00029743
C      2.20928902     1.40834398     1.37917143
C      2.07275445    -0.15913618     1.27166995
C      0.91251367    -0.74591480     2.03377030
C     -0.22542904    -0.67566061     1.33910635
C     -0.02240183    -0.02977637    -0.00732559
C      1.52882285     0.02109005    -0.18117877
H     -0.54159948     2.01721132     0.85690762
H     -0.45501683     1.96139715    -0.91624879
H      1.98374869     2.26684676    -0.69926949
H      3.25356756     1.73241624     1.34765787
H      1.72503421     1.87726775     2.24057324
H      3.01353641    -0.69876931     1.40467580
H      1.00331285    -1.11551901     3.04986104
H     -1.20097697    -0.97942888     1.70424067
H     -0.61495856    -0.47473636    -0.81035251
H      2.00115923    -0.50821199    -1.00846033
      17
Molecule      20164 -1702.69674340   C1C2CC3C=CC1N23
C     -0.05681576     1.56649683     0.00088861
C      1.48912024     1.52331616     0.01787821
C      2.21097968     1.39988008     1.38013820
C      2.02202185    -0.15242267     1.24071687
C      0.88314314    -0.73829180     2.02592928
C     -0.25329875    -0.65480235     1.33474638
C     -0.01352453    -0.00286863     0.00270553
N      1.48780002     0.01846597    -0.16173596
H     -0.54996696     2.03457313     0.85606059
H     -0.46350563     1.99273176    -0.91954536
H      1.99744594     2.11764596    -0.74612494
H      3.25533480     1.71949877     1.34220940
H      1.72864565     1.86716959     2.24188430
H      2.94650536    -0.73573101     1.29836037
H      0.99472987    -1.13203916     3.02962032
H     -1.23377476    -0.96831588     1.67424771
H     -0.54675718    -0.47907356    -0.82622935
      16
Molecule      20165 -1639.06979328   C1C2OC3C=CC1C23
C     -0.01716849     1.55687512     0.01521585
C      1.53163191     1.52797584     0.01576043
O      2.11459284     1.36233402     1.32610358
C      2.07285081    -0.10653607     1.21260088
C      0.96190023    -0.71965782     2.02771414
C     -0.19340856    -0.66113840     1.36042874
C     -0.03318215    -0.02508332     0.00207755
C      1.51210570     0.00171153    -0.22242841
H     -0.49212860     2.04921088     0.86578884
H     -0.40964766     1.97535570    -0.91668889
H      2.07127005     2.26572657    -0.58271434
H      3.07068961    -0.52228794     1.37718870
H      1.09335514    -1.07844203     3.04157156
H     -1.15839467    -0.96586744     1.75206283
H     -0.65890503    -0.46374867    -0.77720455
H      1.97004379    -0.53304206    -1.05162739
      20
Molecule      20166 -1959.39015936   C1C2CC3CCC1C23
C     -0.01635537     1.55940175    -0.00667161
C      1.52769412     1.57654258    -0.03754633
C      2.20241857     1.35249738     1.34513309
C      2.18358057    -0.19826499     1.13265780
C      1.18922105    -1.01094432     1.96710384
C     -0.21940003    -0.64570892     1.42625268
C     -0.00933732    -0.00285838     0.03146524
C      1.52935103     0.02344259    -0.25796761
H     -0.50630228     2.07307740     0.82857683
H     -0.44273666     1.93864573    -0.93999338
H      2.01192998     2.29027725    -0.70530546
H      3.21745449     1.75477600     1.39236606
H      1.64946764     1.72947431     2.21254160
H      3.18347958    -0.63839005     1.13039168
H      1.38168643    -2.07976048     1.81464972
H      1.28950532    -0.82237941     3.04151936
H     -0.85705450    -1.53278761     1.36842705
H     -0.73061672     0.05590481     2.09401971
H     -0.63636097    -0.46536788    -0.73291565
H      1.91545742    -0.48131367    -1.14337264
      18
Molecule      20167 -1772.51219190   C1C2CC3OCC1C23
C      0.00351300     1.56729515     0.13679491
C      1.54666566     1.57288321    -0.05241402
C      2.35463624     1.37130157     1.25192714
C      2.07331816    -0.15841751     1.18621198
O      1.02408207    -0.57985562     2.05093758
C     -0.18320646    -0.77200606     1.31470307
C     -0.03056084     0.00985090     0.01596864
C      1.49870299     0.01450093    -0.24876216
H     -0.36866908     1.98768187     1.07662849
H     -0.52055023     2.05433765    -0.68915079
H      1.94694330     2.26580254    -0.79253822
H      3.41698134     1.58794402     1.10414165
H      2.00696436     1.87906052     2.15588616
H      2.93771340    -0.81433691     1.32475629
H     -0.33551031    -1.84325135     1.10715692
H     -1.01913808    -0.42481008     1.93337259
H     -0.67384576    -0.37081797    -0.77920902
H      1.93204720    -0.53927528    -1.07979832
      18
Molecule      20168 -1774.87351003   C1C2CCC3OC1C23
C     -0.02397502     1.54324333    -0.17578240
C      1.52680367     1.56771792     0.03834284
C      2.00746657     1.96174767     1.45735105
C      2.12065208     0.64727212     2.27967638
C      1.47028731    -0.43703154     1.42755501
O      0.01623193    -0.34923677     1.41922075
C     -0.01485876     0.01725989     0.02057605
C      1.53306286     0.00250395    -0.04539416
H     -0.64054354     2.11287378     0.52540503
H     -0.29729312     1.81614294    -1.20019473
H      2.07083779     2.09666206    -0.74547007
H      2.97556442     2.46963474     1.41364741
H      1.30774904     2.66642661     1.91637602
H      3.17173166     0.38488800     2.44873732
H      1.64132162     0.71042793     3.26088240
H      1.79234787    -1.45332556     1.68120346
H     -0.69858087    -0.61179802    -0.55480341
H      2.14481930    -0.52138513    -0.77633387
      17
Molecule      20169 -1642.50164257   C1C2COC3CN1C23
C     -0.04631220     1.49948959    -0.03495110
C      1.50702853     1.54511254     0.02559197
C      2.12437206     1.88416536     1.37788735
O      1.79626202     0.80868390     2.26032404
C      1.44538835    -0.35602859     1.52177787
C     -0.08461134    -0.55329718     1.36899995
N     -0.07311985    -0.00495305    -0.02791379
C      1.44841665     0.00268679     0.01680547
H     -0.57513587     1.96632502     0.80374978
H     -0.46232805     1.88755268    -0.96899341
H      2.00084436     2.04563988    -0.80840663
H      3.21742341     1.98424320     1.29147763
H      1.73161260     2.81128524     1.81081938
H      2.03356766    -1.20714343     1.87717852
H     -0.38424829    -1.60588747     1.35047179
H     -0.70732239    -0.00939299     2.08550530
H      2.00522762    -0.59729912    -0.70349993
      17
Molecule      20170 -1646.22842130   C1C2OC3CCN1C23
C      0.02666037     1.46323485    -0.31710982
C      1.53395368     1.50205812    -0.01391788
O      1.78260353     1.79152108     1.37679512
C      1.67448021     0.38545210     1.75167496
C      0.38024548     0.06310818     2.50564177
C     -0.65672727    -0.26741857     1.38337553
N     -0.03085378     0.01625004     0.08308641
C      1.44643840    -0.00964627     0.27674001
H     -0.57309346     2.14829921     0.29216075
H     -0.23588650     1.58925605    -1.37343465
H      2.22793281     2.01522973    -0.68145913
H      2.58652838     0.05370052     2.25729114
H      0.52044323    -0.78624570     3.18164594
H      0.08959008     0.92459429     3.11253057
H     -0.92584509    -1.32917982     1.42381336
H     -1.58575436     0.30186291     1.47578164
H      1.99979059    -0.82276139    -0.19267524
      16
Molecule      20171 -1586.05842085   C1C2OC3COC1C23
C     -0.00992945     1.56992645     0.08267140
C      1.52889590     1.53722688    -0.00539840
O      2.14092643     1.28933206     1.28235157
C      2.11723088    -0.14734201     1.08144048
C      1.06282433    -0.84581953     1.92898401
O     -0.19695070    -0.63840387     1.28769345
C     -0.02463227     0.00610064     0.03592794
C      1.49161013     0.01590268    -0.31416674
H     -0.44024044     2.03825428     0.97004519
H     -0.45809640     1.99852265    -0.81977009
H      2.06242732     2.30098044    -0.57405690
H      3.11735957    -0.58091685     1.17717246
H      1.26806115    -1.92413855     1.99578392
H      1.03481475    -0.43052260     2.94287909
H     -0.72139859    -0.43812515    -0.67806959
H      1.88596748    -0.49269311    -1.18966622
      18
Molecule      20172 -1828.52117707   C1C2C3C=CCC1C23
C      0.00459454     1.56334521    -0.00502373
C      1.53041531     1.57589936    -0.08316675
C      2.14174009     0.76328582     1.05948714
C      1.50670447     0.58688492     2.39104450
C      0.35122733    -0.06231843     2.55073806
C     -0.42731801    -0.61756257     1.38199714
C      0.03950070    -0.00553351     0.05880657
C      1.57225457     0.05560763    -0.13597525
H     -0.45105505     2.07753195     0.84721937
H     -0.45997260     1.92285260    -0.92638211
H      2.13352463     2.29046781    -0.63137914
H      3.22640131     0.82773968     1.06846337
H      2.02757747     0.99698002     3.25245125
H     -0.06846455    -0.19533382     3.54441350
H     -0.34119428    -1.71460244     1.35368067
H     -1.49735516    -0.41087978     1.52120902
H     -0.47929644    -0.46154466    -0.78728251
H      2.16159936    -0.60183330    -0.76364017
      15
Molecule      20173 -1531.26115647   C1C2C3N=COC1C23
C      0.00412944     1.57471304     0.01239738
C      1.52962897     1.57620445    -0.07494358
C      2.11532394     0.72224323     1.03147633
N      1.51772935     0.52745276     2.32448260
C      0.42377551    -0.11181215     2.36591037
O     -0.33499692    -0.54370216     1.32836477
C      0.04655326     0.01378511     0.06251125
C      1.55707798     0.04591239    -0.18609276
H     -0.45078543     2.06882567     0.87537101
H     -0.47432856     1.93423562    -0.90165489
H      2.13874207     2.29624158    -0.60720979
H      3.19807730     0.77202244     1.08246374
H     -0.03045329    -0.38965925     3.31466981
H     -0.56360951    -0.49742830    -0.67950911
H      2.11794188    -0.61723943    -0.83064500
      16
Molecule      20174 -1637.95282643   C1C=CC2C3OC1C23
C     -0.01660924     1.53480070     0.07354127
C      1.34368798     2.17920805    -0.03902688
C      2.42222293     1.51694459    -0.46184076
C      2.36225269     0.10158234    -0.89673586
C      1.83161176    -1.02365041    -0.00564065
O      0.94152217    -0.53182320     0.98348386
C      0.07823559     0.02293855    -0.06395885
C      1.01026232    -0.53082776    -1.15616833
H     -0.45811607     1.76304324     1.05248656
H     -0.71548792     1.94120538    -0.67357017
H      1.42382902     3.22241156     0.25328716
H      3.38827490     2.01183775    -0.50125154
H      3.14590544    -0.23651705    -1.56894417
H      2.35653991    -1.95212350     0.18770497
H     -0.90153064    -0.46380106    -0.03313392
H      0.71048448    -0.99216370    -2.08699527
      18
Molecule      20175 -1825.69424691   C1C2C3CC=CC1C23
C      0.06057593     1.61871064     0.11332941
C      1.56814599     1.56123965    -0.13254986
C      2.27876128     0.61495264     0.81391890
C      1.89342753     0.31682949     2.26281140
C      0.61710087    -0.47482339     2.40174706
C     -0.24629398    -0.61925188     1.39718620
C      0.01191512     0.04192727     0.07175208
C      1.50429308     0.05049147    -0.33965319
H     -0.28755279     2.09300514     1.03630955
H     -0.47380256     2.05813695    -0.73329418
H      2.13302064     2.29734398    -0.69309837
H      3.35271855     0.62472004     0.64515834
H      2.70959583    -0.24453109     2.73744345
H      1.81904751     1.25055952     2.83978206
H      0.42722716    -0.93432916     3.36837477
H     -1.16115765    -1.19000031     1.53011643
H     -0.65531883    -0.32919474    -0.70690502
H      1.94351110    -0.57279961    -1.10887368
      15
Molecule      20176 -1528.77182640   C1C2C3OC=NC1C23
C      0.03414216     1.58105841     0.10519384
C      1.54746926     1.57835632    -0.11076800
C      2.22323790     0.64480327     0.85130933
O      1.75842956     0.38628841     2.16975686
C      0.63667095    -0.37449970     2.26882580
N     -0.21444506    -0.62693884     1.36694127
C      0.04684319     0.00915109     0.08134325
C      1.53675575     0.04814145    -0.31902941
H     -0.34002643     2.04497557     1.02170691
H     -0.50433579     1.99293789    -0.75151804
H      2.11861400     2.33332219    -0.63832170
H      3.30654189     0.66229399     0.85286020
H      0.53213448    -0.76298105     3.27939048
H     -0.61403339    -0.41690612    -0.67233840
H      2.02116124    -0.58466420    -1.05095439
      16
Molecule      20177 -1634.27122837   C1C=CC2OC3C1C23
C      0.04545099     1.50619038     0.17902373
C      1.35784597     2.19934102    -0.08915854
C      2.51374819     1.53955148    -0.15381172
C      2.50767020     0.05303129     0.04981793
O      2.01162994    -0.32359812     1.38878179
C      0.88433148    -0.96304348     0.79526709
C      0.08599312    -0.00536981    -0.05336174
C      1.32447041    -0.67589752    -0.61017968
H     -0.27025371     1.71481714     1.21077911
H     -0.72767627     1.95143024    -0.46016032
H      1.32446669     3.27704053    -0.22609264
H      3.45318372     2.04966756    -0.33994174
H      3.48050278    -0.41401178    -0.11876744
H      0.48862954    -1.84684358     1.28221403
H     -0.84063534    -0.44001970    -0.42021722
H      1.36294091    -1.27430767    -1.50990900
      18
Molecule      20178 -1797.97464363   C1C2C3CCC=C1C23
C     -0.09651761     1.36999780     0.19118425
C      1.41686683     1.49073004    -0.16410827
C      2.32407182     0.23321469    -0.02915298
C      2.26074375    -1.00543428     0.88220463
C      1.18310557    -2.00979059     0.33874738
C     -0.06583134    -1.16711854     0.29574803
C      0.02950421    -0.02805266    -0.39465297
C      1.31574080     0.32958580    -1.13346816
H     -0.41941266     1.45362117     1.23420486
H     -0.64898412     2.08947230    -0.42442826
H      1.90259407     2.44596114    -0.33995723
H      3.33806168     0.50518714    -0.31853936
H      3.24987174    -1.47943162     0.90049280
H      2.01787058    -0.74953523     1.91931517
H      1.49684897    -2.36447108    -0.64831779
H      1.08497252    -2.88149928     0.99066776
H     -0.78549789    -1.26271166     1.10635202
H      1.51024649     0.28370948    -2.19739551
      16
Molecule      20179 -1604.12065340   C1C2C3OCC=C1C23
C     -0.09234650     1.35166016     0.20691958
C      1.42646942     1.45624893    -0.11792788
C      2.31187183     0.16975847    -0.06033507
O      2.25239091    -0.95188939     0.78181507
C      1.27158642    -1.92413751     0.31424239
C     -0.03694566    -1.18093279     0.28017762
C      0.03222026    -0.03526088    -0.40414890
C      1.31913858     0.32781304    -1.14734122
H     -0.42375206     1.41409731     1.24777942
H     -0.63205092     2.08462234    -0.40330588
H      1.93795017     2.40641454    -0.24098366
H      3.34775864     0.41229368    -0.29054645
H      1.58424361    -2.31274766    -0.66235353
H      1.28897538    -2.73508415     1.04330120
H     -0.74107099    -1.30742199     1.09819838
H      1.49103369     0.32183491    -2.21672327
      15
Molecule      20180 -1489.05047701   C1CC2C3OC(=N1)C23
C     -0.05895940     1.41845549     0.01842082
C      1.36201225     2.08799248     0.04532339
C      2.20527057     1.53290625    -1.12730042
C      2.80938804     0.10164819    -1.37154656
O      2.25580058    -0.96759921    -0.54340225
C      1.02092833    -0.34212576    -0.76416117
N      0.24513020    -0.01521375     0.17006674
C      1.50875374     0.48111743    -1.95824910
H     -0.68026897     1.74778715     0.85332203
H     -0.56957328     1.68155728    -0.91882494
H      1.28166178     3.17637980    -0.05896931
H      1.82024079     1.88306786     1.01709434
H      2.75988057     2.28064522    -1.69188852
H      3.78851754    -0.07566836    -1.79678322
H      1.12799405     0.53534065    -2.96811151
      17
Molecule      20181 -1638.51319238   C1C2C3C1OCCN23
C      0.01255389     1.61786433     0.05978026
C      1.54446631     1.57580134     0.14237840
C      1.53691380     0.06587757     0.19388524
C      0.02034546     0.05421408    -0.08954267
O     -0.32993990    -0.48575522    -1.34825900
C      0.20760150     0.26389617    -2.42865734
C      1.70960858     0.57056639    -2.25535040
N      2.18882289     0.77308279    -0.88398670
H     -0.42511543     1.89818902     1.02171848
H     -0.45178666     2.22396529    -0.72044721
H      2.16904866     2.27165705     0.69134299
H      2.10197919    -0.63335761     0.80137282
H     -0.59186936    -0.46503175     0.64900005
H      0.05747850    -0.34451363    -3.32515724
H     -0.36686505     1.19072942    -2.56450989
H      2.29416021    -0.27359828    -2.63881623
H      1.97858336     1.44763998    -2.85398250
      20
Molecule      20182 -1957.53586888   C1C2C3CCCC1C23
C      0.01487590     1.59400782    -0.06488437
C      1.54405600     1.58703663    -0.11605374
C      2.20269287     0.75762889     0.96850824
C      1.75344939     0.53253368     2.40552140
C      0.24310355     0.28114184     2.58252271
C     -0.36493435    -0.54136937     1.43475516
C      0.02837119     0.03005889     0.06832278
C      1.55304315     0.05569659    -0.18535003
H     -0.47536218     2.18073531     0.71761155
H     -0.40598629     1.89464413    -1.02812209
H      2.13891072     2.28440098    -0.69561810
H      3.28650413     0.80271122     0.87316586
H      2.30465544    -0.34371594     2.77461426
H      2.06488508     1.37279254     3.03846738
H      0.06854038    -0.22188492     3.53984446
H     -0.28193160     1.23983757     2.64970516
H     -0.02265101    -1.58381835     1.49274985
H     -1.45642500    -0.56385654     1.54099127
H     -0.53170663    -0.45724972    -0.73269708
H      2.08672731    -0.60120604    -0.86218996
      18
Molecule      20183 -1767.37728192   C1C2C3CCOC1C23
C      0.02438325     1.61137263    -0.04071441
C      1.54963772     1.58524223    -0.12165808
C      2.19478435     0.75116000     0.96615254
C      1.69394369     0.49397798     2.37999638
C      0.18097233     0.21685690     2.46336688
O     -0.33146670    -0.50490062     1.35253313
C      0.03724754     0.04640173     0.10368329
C      1.54819179     0.05212756    -0.19080513
H     -0.44970534     2.20678396     0.74358157
H     -0.42305238     1.89081957    -0.99828748
H      2.14917994     2.27320828    -0.70621793
H      3.28006770     0.78221323     0.89755803
H      2.23879651    -0.38092364     2.75641444
H      1.93902142     1.32853186     3.04847478
H     -0.04261477    -0.39490833     3.34187826
H     -0.36810923     1.16145989     2.58083615
H     -0.57507128    -0.46642501    -0.63896380
H      2.07127234    -0.61984632    -0.85976351
      18
Molecule      20184 -1767.53980687   C1C2C3COCC1C23
C     -0.00526898     1.58321005     0.00918394
C      1.52469255     1.59561530    -0.07816788
C      2.19335151     0.72438109     0.96339371
C      1.69459593     0.43468275     2.36774567
O      0.29031404     0.26743657     2.47170034
C     -0.27276856    -0.54811622     1.45508661
C      0.03503620     0.01796573     0.07199742
C      1.55139659     0.07100420    -0.22289020
H     -0.47261255     2.10324094     0.84829562
H     -0.45452322     1.92742533    -0.92586619
H      2.10657604     2.32722310    -0.62718362
H      3.27912777     0.77144460     0.91024390
H      2.20849934    -0.47405498     2.73024911
H      1.94516989     1.25093702     3.05434321
H      0.09628995    -1.58560889     1.53388925
H     -1.34952733    -0.55472853     1.65368108
H     -0.56136935    -0.47640807    -0.69725561
H      2.08541920    -0.55066205    -0.93124009
      17
Molecule      20185 -1643.78364441   C1C2C3COCC1N23
C     -0.00936675     1.58487868     0.02856594
C      1.51089811     1.51165625    -0.04294271
C      2.12962367     0.60919922     0.95399361
C      1.63596796     0.27533569     2.34770520
O      0.22983741     0.17299152     2.46283480
C     -0.33527799    -0.58519748     1.40528484
C      0.01266052     0.03330054     0.06409871
N      1.50618456    -0.00414789    -0.23753155
H     -0.45246761     2.10798323     0.87807123
H     -0.43909147     1.96526593    -0.90014705
H      2.12846396     2.14820788    -0.67030162
H      3.21587227     0.55645855     0.88710131
H      2.10761786    -0.67663153     2.64916201
H      1.95179217     1.04353150     3.06164840
H      0.01629831    -1.63038118     1.43883463
H     -1.41721533    -0.57921579     1.57065154
H     -0.53296358    -0.45375712    -0.74640019
      18
Molecule      20186 -1765.41819736   C1C2C3OCCC1C23
C      0.00580479     1.58982564    -0.06117083
C      1.53533751     1.59944386    -0.08231757
C      2.17334123     0.71312997     0.96115980
O      1.78629428     0.49833248     2.28909976
C      0.40402391     0.27135256     2.53698989
C     -0.29941274    -0.54055410     1.44356952
C      0.02284363     0.02826819     0.05831332
C      1.54391994     0.04987056    -0.20969398
H     -0.50421216     2.16999995     0.71374723
H     -0.39659220     1.89038128    -1.03213938
H      2.13529350     2.32528720    -0.62086545
H      3.25824199     0.75768317     0.93711097
H      0.35884718    -0.25258516     3.49677111
H     -0.10865024     1.23502704     2.67071714
H      0.02285401    -1.58826418     1.48596505
H     -1.37800828    -0.52235129     1.64081277
H     -0.56109035    -0.46569496    -0.71976189
H      2.07241879    -0.59689708    -0.90059888
      17
Molecule      20187 -1633.93488330   C1C2C3OCCN1C23
C      0.02959068     1.53208709    -0.06632761
C      1.55162251     1.53948333    -0.12069938
C      2.16317871     0.66936909     0.96192713
O      1.75579739     0.53574761     2.29313618
C      0.37443857     0.27009575     2.52766970
C     -0.30925397    -0.49371996     1.38369733
N      0.02131429     0.03242557     0.05402803
C      1.48336780    -0.00087728    -0.17145464
H     -0.45684995     2.08867361     0.74046927
H     -0.43020052     1.82340643    -1.01606602
H      2.15893455     2.21154197    -0.71498019
H      3.24888585     0.66249150     0.93035219
H      0.32662397    -0.31205841     3.45397464
H     -0.14843808     1.21879754     2.71575770
H     -0.00337761    -1.54616521     1.39287479
H     -1.39463465    -0.46592120     1.53594061
H      1.91810932    -0.72818355    -0.84997484
      16
Molecule      20188 -1578.02818217   C1C2C3OCOC1C23
C      0.01627779     1.60128806    -0.02594837
C      1.54382379     1.59531422    -0.07716216
C      2.16823814     0.68662718     0.95565805
O      1.72981282     0.42594835     2.26263408
C      0.34374423     0.19405561     2.42011240
O     -0.24988442    -0.52004208     1.36979125
C      0.03634944     0.03915809     0.09359110
C      1.53945700     0.04714662    -0.22823779
H     -0.48352194     2.18536218     0.75076809
H     -0.40926748     1.88179225    -0.99312240
H      2.14811380     2.32059165    -0.61017895
H      3.25287253     0.71531198     0.96138071
H      0.23266845    -0.41946389     3.31745251
H     -0.17065195     1.15599513     2.56944308
H     -0.60802520    -0.48171509    -0.61331649
H      2.05245473    -0.60602655    -0.92318220
      17
Molecule      20189 -1640.30598693   C1C2COCC3C2N13
C     -0.05012245     1.45884875    -0.04420825
C      1.49741844     1.52070780     0.07126934
C      2.00162443     1.95877810     1.44353899
O      1.12117394     1.51118311     2.46269554
C      0.87809594     0.11466547     2.46572682
C      0.74208550    -0.53563611     1.10105801
C      1.45888554    -0.00850929    -0.07163550
N     -0.05809320    -0.04909359    -0.04994174
H     -0.63429191     1.91818623     0.75592131
H     -0.41740662     1.80243587    -1.01346360
H      2.00326352     2.05373151    -0.73514284
H      3.02626387     1.58430298     1.60985769
H      2.01850229     3.04911400     1.53676738
H      1.69637599    -0.41442613     2.98636751
H     -0.03244182    -0.02649145     3.05824079
H      0.66649834    -1.61880414     1.17155346
H      2.04839938    -0.61018614    -0.75595897
      17
Molecule      20190 -1639.88116302   C1C2OCCC3C2N13
C     -0.07986439     1.40791159    -0.09171272
C      1.46098386     1.52292469     0.10113013
O      1.95822004     2.01387820     1.32869453
C      1.16993986     1.62893105     2.44540587
C      0.78120895     0.13196671     2.46054941
C      0.72044591    -0.53960541     1.09642349
C      1.48791742    -0.00248649    -0.03975911
N     -0.03138029    -0.09180666    -0.10276109
H     -0.74557396     1.84494334     0.65640332
H     -0.38944253     1.75516783    -1.08002059
H      1.97672830     2.07868222    -0.68263565
H      1.77109033     1.86779821     3.32668938
H      0.26784705     2.25421876     2.49440793
H      1.53113046    -0.42919584     3.03083046
H     -0.16804023     0.01037236     2.99542738
H      0.67471516    -1.62408394     1.15857815
H      2.13866370    -0.58815142    -0.67999937
      18
Molecule      20191 -1768.61347557   C1CC2C3OC(C1)C23
C     -0.05885366     1.52548238    -0.10594063
C      1.34280938     2.15622280     0.02841240
C      2.22632054     1.50976806     1.08448581
C      1.78190346     0.93857669     2.40994096
O      0.42849219     0.48577512     2.40360064
C      0.73039439    -0.40683528     1.27907502
C     -0.05058483    -0.00657758     0.03182497
C      2.20823073     0.01230582     1.30130770
H     -0.70681130     1.92554494     0.67769758
H     -0.49828893     1.81507993    -1.06620108
H      1.87299260     2.07211692    -0.93043224
H      1.24038297     3.22999916     0.22634368
H      3.22990915     1.92752714     1.14755272
H      2.22224507     1.18576079     3.36956692
H      0.56018559    -1.44576925     1.57737532
H     -1.08010118    -0.37774119     0.08752607
H      0.41744696    -0.48849113    -0.83702147
H      3.06005394    -0.64631537     1.19670908
      16
Molecule      20192 -1574.65092621   C1CC2OC3C(O1)C23
C     -0.03668906     1.42007304    -0.07041122
C      1.36270386     2.04344022     0.02768949
C      2.07327739     1.47594598     1.25173871
O      1.16251741     1.40848876     2.39667256
C      1.18710519    -0.01697772     2.34448977
C      0.82427029    -0.56177443     0.98347327
O     -0.04427483    -0.00270266     0.04636433
C      2.21624697    -0.05307548     1.21868446
H     -0.67240378     1.85493830     0.70946266
H     -0.48877832     1.63448147    -1.04297226
H      1.96250393     1.82379398    -0.86354124
H      1.25578588     3.13141456     0.09909705
H      2.98054917     2.02039638     1.52570636
H      1.09597464    -0.55316488     3.28312017
H      0.72884451    -1.64368270     0.95914489
H      3.13317936    -0.60841561     1.06974298
      16
Molecule      20193 -1574.07487252   C1OCC2OC3C1C23
C      0.00896978     1.54009238     0.00298229
O      1.25755259     2.20548732    -0.07528603
C      2.21552084     1.62453938    -0.93513638
C      2.39647253     0.13941256    -0.64435517
O      2.42878825    -0.09992764     0.79473550
C      1.18469316    -0.79098099     0.70580716
C      0.09186354     0.02471152     0.05447128
C      1.11333588    -0.69354019    -0.79567593
H     -0.47521199     1.93870438     0.90090808
H     -0.62157072     1.81140970    -0.86284364
H      1.94851512     1.74756057    -2.00012280
H      3.14270106     2.17550699    -0.74990220
H      3.28393753    -0.27371725    -1.13293031
H      1.01412755    -1.61079818     1.39399043
H     -0.87963776    -0.46435281     0.08536542
H      0.90074862    -1.42401012    -1.56426020
      16
Molecule      20194 -1705.52994865   C1=CC2C=CC3C1C23
C     -0.01087553     1.47476716     0.06260897
C      1.22905066     1.98491683     0.00352655
C      2.26779044     0.86424855    -0.04151625
C      2.54733808     0.66845669     1.44858963
C      1.72355161    -0.25725174     1.96395263
C      0.91213267    -0.88887392     0.91046040
C      0.01270303     0.00931408    -0.07554225
C      1.42113807    -0.38645860    -0.40851499
H     -0.91604278     2.04215965     0.24457500
H      1.49776602     3.02346412     0.15814131
H      3.14252682     1.05336478    -0.66721467
H      3.19052931     1.33305785     2.01365882
H      1.61382748    -0.48418519     3.01791476
H      0.54200035    -1.90122503     1.02490444
H     -0.83649898    -0.52462301    -0.48629374
H      1.68248138    -1.03431191    -1.23707241
      15
Molecule      20195 -1581.83214457   C1=CC2C=CC3C1N23
C     -0.01313561     1.47071664     0.08944334
C      1.23359918     1.94775695    -0.00760327
C      2.21652879     0.78270446    -0.03512565
C      2.55213923     0.58679904     1.43906643
C      1.70175359    -0.29934108     1.97098130
C      0.86025720    -0.88024193     0.91241496
C      0.00389895     0.00366621    -0.02716311
N      1.36885078    -0.41466084    -0.38894784
H     -0.91557873     2.04984787     0.23723226
H      1.54076750     2.98140289     0.09822669
H      3.06866448     0.89052032    -0.71035983
H      3.25305564     1.21402865     1.97690998
H      1.61789641    -0.56513065     3.01690765
H      0.56732371    -1.92604152     0.97238444
H     -0.81045359    -0.50393866    -0.53928631
      14
Molecule      20196 -1466.37918741   C1=CC2N=CN3C1C23
C     -0.02468344     1.46863229     0.04333612
C      1.21579887     1.98476112     0.02668889
C      2.24508203     0.86362459    -0.03069970
N      2.49570946     0.67209730     1.42869484
C      1.64565518    -0.21117360     1.79974391
N      0.89941329    -0.90516694     0.82646067
C      0.01319856     0.01339748    -0.15895100
C      1.40871330    -0.36980768    -0.44158403
H     -0.93809297     2.01671315     0.23780859
H      1.48666327     3.01130485     0.23823236
H      3.16210281     1.05756078    -0.58553601
H      1.47646853    -0.45995907     2.84325749
H     -0.84328300    -0.55171069    -0.50172449
H      1.71230073    -1.07579763    -1.20795374
      13
Molecule      20197 -1346.44769516   C1=NC2C3N=CN1C23
C      0.01451303     1.14789940     0.14074809
N      1.20181518     1.58114253     0.30091205
C      2.06256815     0.63119481    -0.33488215
C      1.98772820    -0.91010989     0.04765366
N      1.05849102    -1.37065650     1.03352624
C     -0.08762773    -0.95581554     0.66290816
N     -0.13117956    -0.13748755    -0.55754568
C      1.23665049    -0.34309704    -1.11837526
H     -0.87192887     1.62005361     0.54833536
H      3.03737294     0.97876547    -0.64955050
H      2.91935756    -1.45167907    -0.04634267
H     -1.00400467    -1.10015021     1.22349484
H      1.33177937    -0.60738857    -2.16463792
      16
Molecule      20198 -1667.16339221   C1C=C2C=CC3C1C23
C      0.00653626     1.57622555     0.10711663
C      1.48882518     1.89539044    -0.06029749
C      2.16425157     0.79717047    -0.44518705
C      3.14713372     0.15657852     0.49534450
C      2.41575216    -0.79155945     1.10704610
C      1.08768671    -1.01364015     0.40834618
C     -0.00146389     0.05707586    -0.10141484
C      1.20085577    -0.29933213    -0.89575396
H     -0.29723822     1.88946862     1.11513639
H     -0.69145630     2.06700343    -0.58979002
H      1.94403792     2.71367886     0.48938327
H      4.11036678     0.54221867     0.80015811
H      2.72731855    -1.37249755     1.96747654
H      0.65868778    -2.01036719     0.45521206
H     -0.95577031    -0.42339269    -0.30285310
H      1.24537951    -0.75745769    -1.87955268
      15
Molecule      20199 -1534.76328681   C1C=C2C=CC3C2N13
C      0.03405796     1.51305732     0.10314685
C      1.50298434     1.87059530    -0.10000164
C      2.16906716     0.75106062    -0.42907361
C      3.10034333     0.14208256     0.58581728
C      2.31521265    -0.72411047     1.24980304
C      1.00193209    -0.96595272     0.52150682
C      1.15155922    -0.33192686    -0.79494453
N     -0.04772503     0.04220837    -0.07366003
H     -0.25527579     1.81299412     1.11897195
H     -0.69441544     1.97011209    -0.58273403
H      1.94995047     2.71853749     0.40900067
H      4.07587259     0.50515534     0.88141186
H      2.57972504    -1.25576338     2.15609043
H      0.50622991    -1.92018301     0.65607532
H      1.11466755    -0.81088059    -1.77164087
      16
Molecule      20200 -1619.26684946   C1C=C2COC3C1C23
C      0.00001691     1.56079939     0.13566373
C      1.47614347     1.87384840    -0.03293257
C      2.13493304     0.83647654    -0.57077484
C      3.19131118     0.10814465     0.22108454
O      2.29380255    -0.69010577     1.05409270
C      1.12014425    -0.95303953     0.28636808
C     -0.01130676     0.05522459    -0.13371058
C      1.17008218    -0.25751387    -1.01601935
H     -0.30583558     1.82945828     1.15537504
H     -0.68270671     2.09010565    -0.54494962
H      1.95568649     2.66681525     0.53253562
H      3.84314684    -0.55708915    -0.35781937
H      3.78851039     0.74232579     0.87849463
H      0.78830108    -1.97912560     0.40779290
H     -0.96673243    -0.43501042    -0.30485437
H      1.18009847    -0.69458659    -2.00841024
      18
Molecule      20201 -1814.89104389   C1CC2=CCC3C1C23
C      0.11691475     1.56094334     0.21309948
C      1.63568599     1.93576820    -0.01069116
C      2.17598447     0.62733646     0.51089672
C      2.29442063     0.36615137     1.82113717
C      1.48277518    -0.85676134     2.21112288
C      0.67848649    -1.10315851     0.93189156
C      0.04312675     0.01689349     0.03994390
C      1.43221255    -0.48828511    -0.20317820
H     -0.20040082     1.89943140     1.20455466
H     -0.53759910     2.04034038    -0.52378349
H      1.83745961     2.11482275    -1.07177923
H      1.94390424     2.81254220     0.56331863
H      2.60273082     1.10131770     2.55853408
H      2.06233568    -1.75270765     2.47877194
H      0.86497460    -0.61632654     3.08687345
H      0.19939007    -2.07082355     0.80651826
H     -0.78455489    -0.35721791    -0.55613453
H      1.80173668    -0.97718126    -1.09772932
      15
Molecule      20202 -1504.28640692   C1OC2=NCC3C1C23
C      0.06538910     1.58803312     0.06116253
O      1.48825068     1.97004825     0.05690061
C      1.92562387     0.84112086     0.71136553
N      1.98694130     0.77180613     1.97776013
C      1.40556134    -0.54469333     2.33006433
C      0.67768598    -0.98742578     1.05078056
C      0.03013205     0.02533318     0.02667616
C      1.45762563    -0.38892311    -0.06287423
H     -0.39897729     2.02560650     0.94973960
H     -0.38398075     1.99785327    -0.84701614
H      2.15042890    -1.29503480     2.62922011
H      0.74723276    -0.37564745     3.18909242
H      0.28049177    -1.99585721     0.98613404
H     -0.72999358    -0.42064736    -0.60651883
H      1.99195251    -0.84416403    -0.88620711
      14
Molecule      20203 -1386.26944607   C1OC2=NCC3C1N23
C      0.04846347     1.56236058     0.10191803
O      1.48453648     1.87818304     0.06474966
C      1.88389120     0.73016188     0.67600264
N      2.06855829     0.59920123     1.92283173
C      1.43934171    -0.70002670     2.24510108
C      0.63261631    -1.02343856     0.97953668
C     -0.01137425     0.00522463     0.03986027
N      1.39813243    -0.40345616    -0.11063697
H     -0.38415654     1.99967244     1.00551905
H     -0.40668949     1.99504724    -0.79094868
H      2.16234775    -1.50566424     2.43143786
H      0.84352607    -0.57048646     3.15403861
H      0.31483235    -2.05155156     0.82138049
H     -0.71358249    -0.40476893    -0.68265252
      18
Molecule      20204 -1840.96531735   C1CC2C=CC3C1C23
C     -0.02532305     1.54647646    -0.02434961
C      1.46563567     1.97104637     0.03188415
C      2.14